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 1j9s_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 PNLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.600 177.584 0.027 0.000 1.274 4 A CA 0.000 52.061 52.037 0.041 0.000 0.836 4 A CB 0.000 19.043 19.000 0.071 0.000 0.831 5 T N -1.005 113.558 114.554 0.015 0.000 2.881 5 T HA 0.662 5.014 4.350 0.004 0.000 0.278 5 T C 1.356 176.052 174.700 -0.007 0.000 0.982 5 T CA 0.328 62.431 62.100 0.004 0.000 0.989 5 T CB 1.446 70.313 68.868 -0.001 0.000 1.058 5 T HN 2.020 nan 8.240 nan 0.000 0.529 6 A N 0.844 123.656 122.820 -0.013 0.000 1.898 6 A HA 0.254 4.576 4.320 0.004 0.000 0.216 6 A C 2.582 180.142 177.584 -0.040 0.000 1.181 6 A CA 1.586 53.607 52.037 -0.026 0.000 0.620 6 A CB -1.485 17.503 19.000 -0.021 0.000 0.819 6 A HN 1.215 nan 8.150 nan 0.000 0.442 7 A N -0.212 122.589 122.820 -0.031 0.000 1.969 7 A HA -0.115 4.207 4.320 0.004 0.000 0.218 7 A C 1.885 179.444 177.584 -0.041 0.000 1.169 7 A CA 1.455 53.471 52.037 -0.035 0.000 0.635 7 A CB -0.455 18.531 19.000 -0.025 0.000 0.810 7 A HN 0.631 nan 8.150 nan 0.000 0.445 8 E N -0.113 120.067 120.200 -0.033 0.000 2.077 8 E HA -0.172 4.180 4.350 0.004 0.000 0.193 8 E C 1.866 178.431 176.600 -0.058 0.000 0.989 8 E CA 1.347 57.728 56.400 -0.031 0.000 0.800 8 E CB -0.332 29.363 29.700 -0.009 0.000 0.746 8 E HN 0.718 nan 8.360 nan 0.000 0.452 9 I N 1.214 121.730 120.570 -0.091 0.000 2.179 9 I HA -0.249 3.923 4.170 0.004 0.000 0.242 9 I C 2.581 178.582 176.117 -0.193 0.000 1.088 9 I CA 0.975 62.155 61.300 -0.199 0.000 1.357 9 I CB -0.370 37.465 38.000 -0.275 0.000 1.051 9 I HN 0.057 nan 8.210 nan 0.000 0.409 10 A N 0.656 123.395 122.820 -0.134 0.000 2.019 10 A HA -0.058 4.265 4.320 0.004 0.000 0.219 10 A C 2.383 179.913 177.584 -0.089 0.000 1.164 10 A CA 1.723 53.694 52.037 -0.110 0.000 0.644 10 A CB -0.579 18.374 19.000 -0.079 0.000 0.805 10 A HN 0.454 nan 8.150 nan 0.000 0.449 11 A N -0.793 121.982 122.820 -0.075 0.000 2.178 11 A HA 0.429 4.752 4.320 0.004 0.000 0.211 11 A C 0.912 178.463 177.584 -0.055 0.000 1.157 11 A CA -0.272 51.731 52.037 -0.056 0.000 0.780 11 A CB -0.318 18.657 19.000 -0.041 0.000 0.828 11 A HN 0.430 nan 8.150 nan 0.000 0.476 12 L N 0.760 121.941 121.223 -0.070 0.000 2.483 12 L HA 0.154 4.496 4.340 0.004 0.000 0.275 12 L C -2.186 174.650 176.870 -0.056 0.000 1.220 12 L CA -1.619 53.189 54.840 -0.053 0.000 0.833 12 L CB -0.047 41.979 42.059 -0.055 0.000 1.102 12 L HN 0.070 nan 8.230 nan 0.000 0.490 13 P HA 0.184 nan 4.420 nan 0.000 0.269 13 P C -1.000 176.266 177.300 -0.057 0.000 1.209 13 P CA -0.259 62.814 63.100 -0.045 0.000 0.776 13 P CB 0.608 32.287 31.700 -0.035 0.000 0.876 14 R N 1.736 122.196 120.500 -0.066 0.000 2.445 14 R HA 0.453 4.795 4.340 0.004 0.000 0.308 14 R C -0.497 175.749 176.300 -0.090 0.000 0.961 14 R CA -0.447 55.603 56.100 -0.083 0.000 0.862 14 R CB 1.172 31.421 30.300 -0.084 0.000 1.144 14 R HN 0.409 nan 8.270 nan 0.000 0.447 15 Q N 2.746 122.475 119.800 -0.119 0.000 2.292 15 Q HA 0.329 4.672 4.340 0.004 0.000 0.270 15 Q C -1.091 174.782 176.000 -0.212 0.000 1.024 15 Q CA -0.709 55.013 55.803 -0.135 0.000 0.768 15 Q CB 1.357 30.027 28.738 -0.112 0.000 1.250 15 Q HN 0.410 nan 8.270 nan 0.000 0.447 16 K N 2.076 122.365 120.400 -0.186 0.000 2.205 16 K HA 0.458 4.780 4.320 0.004 0.000 0.279 16 K C -0.828 175.621 176.600 -0.252 0.000 1.027 16 K CA -0.461 55.688 56.287 -0.230 0.000 0.932 16 K CB 1.662 34.078 32.500 -0.139 0.000 1.032 16 K HN 0.313 nan 8.250 nan 0.000 0.466 17 V N 2.671 122.357 119.914 -0.379 0.000 2.628 17 V HA 0.176 4.298 4.120 0.004 0.000 0.306 17 V C -0.339 175.667 176.094 -0.146 0.000 1.045 17 V CA -0.906 61.200 62.300 -0.324 0.000 0.905 17 V CB 1.804 33.259 31.823 -0.613 0.000 0.997 17 V HN 0.719 nan 8.190 nan 0.000 0.436 18 E N 3.802 123.970 120.200 -0.053 0.000 2.130 18 E HA 0.436 4.788 4.350 0.004 0.000 0.284 18 E C -0.856 175.801 176.600 0.095 0.000 1.018 18 E CA -0.325 56.093 56.400 0.031 0.000 0.817 18 E CB 1.368 31.091 29.700 0.039 0.000 1.078 18 E HN 0.458 nan 8.360 nan 0.000 0.396 19 L N 2.897 124.205 121.223 0.141 0.000 2.453 19 L HA 0.300 4.642 4.340 0.004 0.000 0.261 19 L C 0.137 177.124 176.870 0.196 0.000 1.179 19 L CA -0.545 54.418 54.840 0.204 0.000 0.813 19 L CB 0.650 42.823 42.059 0.191 0.000 1.110 19 L HN 0.337 nan 8.230 nan 0.000 0.466 20 V N -2.219 117.838 119.914 0.239 0.000 2.823 20 V HA 0.501 4.623 4.120 0.004 0.000 0.312 20 V C -0.792 175.437 176.094 0.224 0.000 1.072 20 V CA -1.091 61.334 62.300 0.209 0.000 0.937 20 V CB 1.922 33.878 31.823 0.222 0.000 1.013 20 V HN 0.545 nan 8.190 nan 0.000 0.430 21 D N 3.753 124.276 120.400 0.204 0.000 2.382 21 D HA 0.374 5.016 4.640 0.004 0.000 0.245 21 D C -2.467 173.986 176.300 0.256 0.000 1.120 21 D CA -1.044 53.078 54.000 0.204 0.000 0.890 21 D CB 1.033 41.931 40.800 0.163 0.000 1.201 21 D HN 0.498 nan 8.370 nan 0.000 0.433 22 P HA 0.066 nan 4.420 nan 0.000 0.270 22 P C -1.775 175.549 177.300 0.039 0.000 1.223 22 P CA -0.869 62.286 63.100 0.093 0.000 0.785 22 P CB 0.186 31.861 31.700 -0.042 0.000 0.923 23 P HA 0.010 nan 4.420 nan 0.000 0.245 23 P C -0.233 176.975 177.300 -0.153 0.000 1.212 23 P CA 0.499 63.452 63.100 -0.246 0.000 0.774 23 P CB 0.076 31.512 31.700 -0.439 0.000 0.999 24 F N 0.029 120.076 119.950 0.162 0.000 2.403 24 F HA 0.265 4.794 4.527 0.003 0.000 0.320 24 F C 1.116 176.986 175.800 0.118 0.000 1.176 24 F CA -0.521 57.560 58.000 0.136 0.000 1.206 24 F CB 0.386 39.453 39.000 0.112 0.000 1.235 24 F HN -0.363 nan 8.300 nan 0.000 0.565 25 V N 0.348 120.422 119.914 0.267 0.000 2.789 25 V HA 0.213 4.335 4.120 0.004 0.000 0.311 25 V C -0.024 176.178 176.094 0.180 0.000 1.073 25 V CA -1.105 61.283 62.300 0.146 0.000 0.921 25 V CB 1.542 33.380 31.823 0.025 0.000 1.009 25 V HN 0.826 nan 8.190 nan 0.000 0.426 26 H N 2.757 121.958 119.070 0.218 0.000 2.822 26 H HA 0.459 5.017 4.556 0.004 0.000 0.373 26 H C 0.223 175.731 175.328 0.301 0.000 1.223 26 H CA -0.001 56.183 56.048 0.226 0.000 1.436 26 H CB 0.894 30.793 29.762 0.228 0.000 1.439 26 H HN 0.786 nan 8.280 nan 0.000 0.618 27 A N 2.813 125.893 122.820 0.433 0.000 2.520 27 A HA 0.198 4.520 4.320 0.004 0.000 0.245 27 A C 0.079 177.927 177.584 0.440 0.000 1.072 27 A CA 0.344 52.562 52.037 0.303 0.000 0.761 27 A CB -0.402 18.710 19.000 0.187 0.000 1.004 27 A HN 1.030 nan 8.150 nan 0.000 0.499 28 H N -0.223 118.943 119.070 0.158 0.000 2.967 28 H HA 0.652 5.210 4.556 0.004 0.000 0.318 28 H C -1.382 174.022 175.328 0.126 0.000 1.375 28 H CA -0.155 55.993 56.048 0.167 0.000 1.132 28 H CB 0.790 30.620 29.762 0.114 0.000 1.848 28 H HN 0.612 nan 8.280 nan 0.000 0.524 29 S N -0.250 115.562 115.700 0.186 0.000 2.501 29 S HA 0.196 4.668 4.470 0.004 0.000 0.301 29 S C 0.747 175.489 174.600 0.238 0.000 1.096 29 S CA -0.467 57.776 58.200 0.071 0.000 1.063 29 S CB 1.913 65.140 63.200 0.046 0.000 1.042 29 S HN 0.685 nan 8.310 nan 0.000 0.494 30 Q N 1.719 121.553 119.800 0.058 0.000 2.049 30 Q HA 0.065 4.408 4.340 0.004 0.000 0.198 30 Q C 0.116 176.218 176.000 0.170 0.000 0.971 30 Q CA 1.004 56.854 55.803 0.080 0.000 0.833 30 Q CB 0.025 28.625 28.738 -0.229 0.000 0.896 30 Q HN 0.554 nan 8.270 nan 0.000 0.434 31 V N 1.549 121.473 119.914 0.018 0.000 2.498 31 V HA 0.297 4.420 4.120 0.004 0.000 0.279 31 V C 0.045 176.019 176.094 -0.200 0.000 1.048 31 V CA -0.667 61.603 62.300 -0.049 0.000 0.967 31 V CB 1.017 32.797 31.823 -0.070 0.000 0.988 31 V HN 0.272 nan 8.190 nan 0.000 0.473 32 A N 4.684 127.240 122.820 -0.439 0.000 2.520 32 A HA 0.256 4.578 4.320 0.004 0.000 0.235 32 A C 0.274 177.680 177.584 -0.297 0.000 1.065 32 A CA -0.010 51.607 52.037 -0.700 0.000 0.764 32 A CB -0.000 18.666 19.000 -0.557 0.000 1.002 32 A HN 0.875 nan 8.150 nan 0.000 0.502 33 E N 0.912 120.975 120.200 -0.228 0.000 2.114 33 E HA 0.499 4.851 4.350 0.004 0.000 0.266 33 E C 0.482 177.030 176.600 -0.087 0.000 0.896 33 E CA 0.301 56.632 56.400 -0.114 0.000 0.750 33 E CB 1.298 30.955 29.700 -0.071 0.000 1.121 33 E HN 1.408 nan 8.360 nan 0.000 0.413 34 G N 2.256 111.014 108.800 -0.070 0.000 2.782 34 G HA2 -0.167 3.795 3.960 0.004 0.000 0.228 34 G HA3 -0.167 3.795 3.960 0.004 0.000 0.228 34 G C 0.331 175.201 174.900 -0.050 0.000 1.372 34 G CA -0.729 44.342 45.100 -0.050 0.000 0.862 34 G HN 0.698 nan 8.290 nan 0.000 0.547 35 G N -0.269 108.513 108.800 -0.030 0.000 2.508 35 G HA2 0.664 4.626 3.960 0.004 0.000 0.278 35 G HA3 0.664 4.626 3.960 0.004 0.000 0.278 35 G C -2.215 172.681 174.900 -0.006 0.000 1.389 35 G CA -0.289 44.800 45.100 -0.018 0.000 1.050 35 G HN 0.714 nan 8.290 nan 0.000 0.522 36 P HA 0.181 nan 4.420 nan 0.000 0.264 36 P C -0.509 176.826 177.300 0.058 0.000 1.183 36 P CA 0.600 63.728 63.100 0.047 0.000 0.763 36 P CB 0.527 32.275 31.700 0.080 0.000 0.807 37 K N 0.990 121.430 120.400 0.066 0.000 2.444 37 K HA 0.559 4.881 4.320 0.004 0.000 0.252 37 K C -1.223 175.416 176.600 0.066 0.000 0.993 37 K CA -1.066 55.245 56.287 0.041 0.000 0.847 37 K CB 1.966 34.469 32.500 0.005 0.000 1.340 37 K HN -0.012 nan 8.250 nan 0.000 0.446 38 V N 2.597 122.513 119.914 0.004 0.000 2.304 38 V HA 0.160 4.282 4.120 0.004 0.000 0.269 38 V C -0.488 175.550 176.094 -0.094 0.000 1.036 38 V CA -0.789 61.497 62.300 -0.023 0.000 0.840 38 V CB 1.047 32.814 31.823 -0.093 0.000 1.036 38 V HN 0.428 nan 8.190 nan 0.000 0.466 39 V N 5.416 125.256 119.914 -0.122 0.000 2.432 39 V HA 0.271 4.393 4.120 0.004 0.000 0.271 39 V C 0.370 176.233 176.094 -0.385 0.000 1.046 39 V CA -0.477 61.665 62.300 -0.264 0.000 0.945 39 V CB 0.860 32.550 31.823 -0.222 0.000 0.992 39 V HN 0.863 nan 8.190 nan 0.000 0.471 40 E N 4.579 124.502 120.200 -0.461 0.000 2.197 40 E HA 0.630 4.982 4.350 0.004 0.000 0.281 40 E C -1.294 174.965 176.600 -0.569 0.000 0.995 40 E CA -0.232 55.947 56.400 -0.368 0.000 0.808 40 E CB 1.586 31.160 29.700 -0.209 0.000 1.093 40 E HN 0.550 nan 8.360 nan 0.000 0.394 41 F N 0.421 120.325 119.950 -0.076 0.000 2.588 41 F HA 0.445 4.974 4.527 0.003 0.000 0.314 41 F C 0.085 175.868 175.800 -0.029 0.000 1.069 41 F CA -0.757 57.205 58.000 -0.064 0.000 0.931 41 F CB 2.526 41.486 39.000 -0.067 0.000 1.260 41 F HN 0.173 nan 8.300 nan 0.000 0.465 42 T N 3.468 118.137 114.554 0.192 0.000 2.881 42 T HA 0.649 5.001 4.350 0.004 0.000 0.290 42 T C -0.720 174.053 174.700 0.122 0.000 1.000 42 T CA -0.647 61.526 62.100 0.121 0.000 0.978 42 T CB 1.273 70.186 68.868 0.075 0.000 0.997 42 T HN 0.411 nan 8.240 nan 0.000 0.443 43 M N 2.872 122.538 119.600 0.111 0.000 2.326 43 M HA 0.504 4.986 4.480 0.004 0.000 0.292 43 M C -1.135 175.240 176.300 0.124 0.000 1.081 43 M CA -0.984 54.388 55.300 0.121 0.000 0.919 43 M CB 2.530 35.206 32.600 0.127 0.000 1.634 43 M HN 0.244 nan 8.290 nan 0.000 0.451 44 V N 4.129 124.107 119.914 0.107 0.000 2.427 44 V HA 0.477 4.599 4.120 0.004 0.000 0.286 44 V C -0.016 176.116 176.094 0.063 0.000 1.034 44 V CA -0.644 61.702 62.300 0.078 0.000 0.893 44 V CB 1.756 33.613 31.823 0.057 0.000 0.982 44 V HN 0.702 nan 8.190 nan 0.000 0.452 45 I N 3.944 124.523 120.570 0.014 0.000 2.428 45 I HA 0.361 4.533 4.170 0.004 0.000 0.289 45 I C 0.297 176.354 176.117 -0.099 0.000 1.019 45 I CA 0.160 61.395 61.300 -0.108 0.000 1.351 45 I CB 0.924 38.765 38.000 -0.266 0.000 1.412 45 I HN 0.707 nan 8.210 nan 0.000 0.513 46 E N 6.278 126.406 120.200 -0.120 0.000 2.244 46 E HA 0.289 4.641 4.350 0.004 0.000 0.260 46 E C -1.149 175.394 176.600 -0.095 0.000 0.884 46 E CA -0.622 55.734 56.400 -0.072 0.000 0.777 46 E CB 1.122 30.805 29.700 -0.028 0.000 1.197 46 E HN 0.519 nan 8.360 nan 0.000 0.416 47 E N 4.386 124.550 120.200 -0.059 0.000 2.229 47 E HA 0.252 4.604 4.350 0.004 0.000 0.283 47 E C -0.720 175.876 176.600 -0.006 0.000 1.030 47 E CA -0.167 56.212 56.400 -0.035 0.000 0.836 47 E CB 1.056 30.773 29.700 0.027 0.000 1.068 47 E HN 0.426 nan 8.360 nan 0.000 0.401 48 K N 1.419 121.805 120.400 -0.023 0.000 2.597 48 K HA 0.378 4.700 4.320 0.004 0.000 0.282 48 K C -1.163 175.366 176.600 -0.118 0.000 0.975 48 K CA -1.099 55.162 56.287 -0.043 0.000 0.867 48 K CB 1.335 33.809 32.500 -0.043 0.000 1.465 48 K HN 0.048 nan 8.250 nan 0.000 0.417 49 K N 2.279 122.568 120.400 -0.184 0.000 2.276 49 K HA 0.394 4.717 4.320 0.004 0.000 0.283 49 K C -0.054 176.431 176.600 -0.192 0.000 1.044 49 K CA -0.502 55.608 56.287 -0.294 0.000 0.944 49 K CB 0.491 32.789 32.500 -0.338 0.000 1.012 49 K HN 0.625 nan 8.250 nan 0.000 0.472 50 I N -1.473 118.970 120.570 -0.211 0.000 2.828 50 I HA 0.436 4.609 4.170 0.004 0.000 0.302 50 I C -0.625 175.366 176.117 -0.211 0.000 1.101 50 I CA -1.407 59.791 61.300 -0.170 0.000 1.031 50 I CB 1.894 39.809 38.000 -0.141 0.000 1.231 50 I HN 0.079 nan 8.210 nan 0.000 0.427 51 V N 5.177 124.990 119.914 -0.168 0.000 2.439 51 V HA 0.291 4.413 4.120 0.004 0.000 0.282 51 V C 0.946 176.926 176.094 -0.190 0.000 1.039 51 V CA -0.323 61.871 62.300 -0.177 0.000 0.913 51 V CB 1.404 33.157 31.823 -0.116 0.000 0.983 51 V HN 0.825 nan 8.190 nan 0.000 0.460 52 I N 0.224 120.633 120.570 -0.268 0.000 4.082 52 I HA 0.440 4.613 4.170 0.004 0.000 0.337 52 I C 0.138 176.161 176.117 -0.156 0.000 1.352 52 I CA -0.107 61.040 61.300 -0.255 0.000 1.097 52 I CB 0.530 38.242 38.000 -0.480 0.000 1.048 52 I HN 0.667 nan 8.210 nan 0.000 0.393 53 D N -0.167 120.161 120.400 -0.121 0.000 2.752 53 D HA 0.122 4.764 4.640 0.004 0.000 0.313 53 D C -0.077 176.208 176.300 -0.024 0.000 1.225 53 D CA -0.225 53.758 54.000 -0.028 0.000 0.976 53 D CB 0.333 41.173 40.800 0.067 0.000 1.443 53 D HN 0.030 nan 8.370 nan 0.000 0.515 54 D N -1.183 119.217 120.400 -0.001 0.000 2.349 54 D HA 0.170 4.812 4.640 0.004 0.000 0.224 54 D C 0.983 177.288 176.300 0.009 0.000 1.029 54 D CA 0.339 54.339 54.000 -0.001 0.000 0.879 54 D CB -0.226 40.575 40.800 0.003 0.000 0.906 54 D HN 0.434 nan 8.370 nan 0.000 0.528 55 A N -0.208 122.626 122.820 0.024 0.000 2.465 55 A HA 0.611 4.934 4.320 0.004 0.000 0.255 55 A C 1.732 179.332 177.584 0.025 0.000 1.274 55 A CA 0.076 52.138 52.037 0.041 0.000 0.920 55 A CB -0.462 18.595 19.000 0.095 0.000 1.033 55 A HN 0.457 nan 8.150 nan 0.000 0.516 56 G N -0.290 108.503 108.800 -0.011 0.000 2.160 56 G HA2 -0.241 3.721 3.960 0.004 0.000 0.251 56 G HA3 -0.241 3.721 3.960 0.004 0.000 0.251 56 G C 0.324 175.190 174.900 -0.057 0.000 1.008 56 G CA 0.452 45.532 45.100 -0.034 0.000 0.724 56 G HN 0.598 nan 8.290 nan 0.000 0.514 57 T N 1.247 115.750 114.554 -0.086 0.000 2.867 57 T HA 0.395 4.747 4.350 0.004 0.000 0.297 57 T C 0.489 175.041 174.700 -0.246 0.000 0.989 57 T CA 0.519 62.518 62.100 -0.170 0.000 1.159 57 T CB 1.010 69.665 68.868 -0.356 0.000 0.928 57 T HN 0.491 nan 8.240 nan 0.000 0.538 58 E N 1.543 121.623 120.200 -0.200 0.000 2.222 58 E HA 0.646 4.998 4.350 0.004 0.000 0.272 58 E C -0.899 175.541 176.600 -0.267 0.000 0.982 58 E CA -0.912 55.352 56.400 -0.226 0.000 0.842 58 E CB 1.856 31.464 29.700 -0.153 0.000 1.144 58 E HN 0.240 nan 8.360 nan 0.000 0.397 59 V N 1.897 121.609 119.914 -0.336 0.000 2.808 59 V HA 0.113 4.235 4.120 0.004 0.000 0.308 59 V C -0.760 175.185 176.094 -0.248 0.000 1.099 59 V CA -0.836 61.272 62.300 -0.320 0.000 0.920 59 V CB 2.008 33.433 31.823 -0.664 0.000 1.014 59 V HN 0.704 nan 8.190 nan 0.000 0.425 60 H N 3.444 122.450 119.070 -0.108 0.000 3.008 60 H HA 0.460 5.018 4.556 0.004 0.000 0.268 60 H C 0.431 175.678 175.328 -0.134 0.000 1.323 60 H CA 0.201 56.198 56.048 -0.085 0.000 1.401 60 H CB 1.120 30.862 29.762 -0.033 0.000 1.556 60 H HN 0.813 nan 8.280 nan 0.000 0.502 61 A N 4.156 126.929 122.820 -0.078 0.000 2.351 61 A HA 0.371 4.693 4.320 0.004 0.000 0.257 61 A C 0.436 177.955 177.584 -0.109 0.000 1.087 61 A CA -0.298 51.697 52.037 -0.070 0.000 0.798 61 A CB 0.412 19.383 19.000 -0.048 0.000 1.033 61 A HN 0.740 nan 8.150 nan 0.000 0.488 62 M N 2.318 121.820 119.600 -0.163 0.000 2.016 62 M HA 0.419 4.901 4.480 0.004 0.000 0.315 62 M C -0.189 175.944 176.300 -0.279 0.000 0.930 62 M CA 0.028 55.172 55.300 -0.259 0.000 0.899 62 M CB 1.453 33.861 32.600 -0.320 0.000 1.401 62 M HN 0.728 nan 8.290 nan 0.000 0.386 63 A N 2.851 125.537 122.820 -0.225 0.000 2.271 63 A HA 0.753 5.076 4.320 0.004 0.000 0.317 63 A C -0.821 176.695 177.584 -0.113 0.000 1.245 63 A CA -0.474 51.483 52.037 -0.134 0.000 0.857 63 A CB 0.306 19.286 19.000 -0.034 0.000 1.175 63 A HN 0.647 nan 8.150 nan 0.000 0.512 64 F N 2.263 122.217 119.950 0.006 0.000 2.543 64 F HA 0.149 4.678 4.527 0.004 0.000 0.375 64 F C 1.424 177.256 175.800 0.053 0.000 1.075 64 F CA 1.134 59.158 58.000 0.039 0.000 1.225 64 F CB 0.235 39.324 39.000 0.149 0.000 1.099 64 F HN 0.830 nan 8.300 nan 0.000 0.561 65 N N 2.089 120.925 118.700 0.227 0.000 2.741 65 N HA -0.220 4.522 4.740 0.004 0.000 0.251 65 N C 0.978 176.554 175.510 0.110 0.000 1.112 65 N CA 1.311 54.454 53.050 0.155 0.000 0.750 65 N CB -1.099 37.491 38.487 0.173 0.000 1.119 65 N HN 1.116 nan 8.380 nan 0.000 0.561 66 G N -2.552 106.293 108.800 0.076 0.000 2.184 66 G HA2 -0.306 3.657 3.960 0.004 0.000 0.264 66 G HA3 -0.306 3.657 3.960 0.004 0.000 0.264 66 G C 0.150 175.080 174.900 0.050 0.000 0.975 66 G CA 1.506 46.632 45.100 0.044 0.000 0.642 66 G HN 1.425 nan 8.290 nan 0.000 0.536 67 T N -2.777 111.825 114.554 0.081 0.000 2.907 67 T HA 0.719 5.071 4.350 0.004 0.000 0.292 67 T C -0.677 174.069 174.700 0.077 0.000 1.043 67 T CA -0.504 61.641 62.100 0.074 0.000 1.003 67 T CB 3.002 71.925 68.868 0.091 0.000 1.084 67 T HN 0.816 nan 8.240 nan 0.000 0.483 68 V N 4.113 124.056 119.914 0.048 0.000 2.376 68 V HA 0.483 4.605 4.120 0.004 0.000 0.287 68 V C -2.018 174.064 176.094 -0.019 0.000 1.015 68 V CA -1.854 60.466 62.300 0.034 0.000 0.834 68 V CB 1.399 33.263 31.823 0.068 0.000 1.001 68 V HN 0.851 nan 8.190 nan 0.000 0.428 69 P HA 0.217 nan 4.420 nan 0.000 0.275 69 P C 0.325 177.679 177.300 0.089 0.000 1.266 69 P CA 0.026 63.111 63.100 -0.024 0.000 0.793 69 P CB 1.023 32.653 31.700 -0.117 0.000 1.074 70 G N 0.403 109.298 108.800 0.159 0.000 2.636 70 G HA2 0.317 4.279 3.960 0.004 0.000 0.246 70 G HA3 0.317 4.279 3.960 0.004 0.000 0.246 70 G C -2.261 172.818 174.900 0.298 0.000 1.216 70 G CA -1.045 44.229 45.100 0.291 0.000 0.854 70 G HN 0.435 nan 8.290 nan 0.000 0.572 71 P HA 0.119 nan 4.420 nan 0.000 0.272 71 P C -0.459 176.978 177.300 0.228 0.000 1.230 71 P CA -0.538 62.727 63.100 0.276 0.000 0.788 71 P CB 1.222 33.048 31.700 0.210 0.000 0.949 72 L N 2.655 123.962 121.223 0.140 0.000 2.319 72 L HA 0.284 4.626 4.340 0.004 0.000 0.280 72 L C 0.201 177.049 176.870 -0.036 0.000 1.099 72 L CA 0.171 54.949 54.840 -0.104 0.000 0.828 72 L CB -0.145 41.759 42.059 -0.259 0.000 1.150 72 L HN 0.309 nan 8.230 nan 0.000 0.442 73 M N 5.085 124.613 119.600 -0.119 0.000 2.268 73 M HA 0.487 4.969 4.480 0.004 0.000 0.344 73 M C -1.073 175.210 176.300 -0.029 0.000 1.106 73 M CA -0.670 54.483 55.300 -0.245 0.000 1.010 73 M CB 1.809 33.916 32.600 -0.822 0.000 1.649 73 M HN 0.285 nan 8.290 nan 0.000 0.443 74 V N 4.404 124.478 119.914 0.267 0.000 2.487 74 V HA 0.757 4.879 4.120 0.004 0.000 0.298 74 V C -0.284 175.934 176.094 0.207 0.000 1.028 74 V CA -0.703 61.620 62.300 0.039 0.000 0.860 74 V CB 1.650 33.253 31.823 -0.366 0.000 0.991 74 V HN 0.764 nan 8.190 nan 0.000 0.427 75 V N 1.789 121.721 119.914 0.029 0.000 3.165 75 V HA 0.741 4.863 4.120 0.004 0.000 0.309 75 V C -1.131 174.855 176.094 -0.179 0.000 1.267 75 V CA -0.895 61.423 62.300 0.030 0.000 1.067 75 V CB 2.281 34.132 31.823 0.046 0.000 1.082 75 V HN 0.831 nan 8.190 nan 0.000 0.451 76 H N -0.341 118.758 119.070 0.049 0.000 2.616 76 H HA 0.578 5.136 4.556 0.003 0.000 0.353 76 H C -0.237 175.096 175.328 0.009 0.000 1.170 76 H CA -0.298 55.776 56.048 0.044 0.000 1.212 76 H CB 1.366 31.150 29.762 0.036 0.000 1.653 76 H HN 0.909 nan 8.280 nan 0.000 0.537 77 Q N 1.267 121.150 119.800 0.140 0.000 2.283 77 Q HA -0.096 4.246 4.340 0.004 0.000 0.301 77 Q C -0.408 175.597 176.000 0.009 0.000 1.063 77 Q CA 0.627 56.468 55.803 0.063 0.000 0.952 77 Q CB 0.142 28.932 28.738 0.087 0.000 1.166 77 Q HN 0.728 nan 8.270 nan 0.000 0.381 78 D N 1.652 122.003 120.400 -0.082 0.000 3.006 78 D HA -0.162 4.480 4.640 0.004 0.000 0.205 78 D C -0.856 175.303 176.300 -0.234 0.000 1.075 78 D CA 1.092 54.990 54.000 -0.170 0.000 1.000 78 D CB -0.625 40.125 40.800 -0.083 0.000 1.097 78 D HN 0.591 nan 8.370 nan 0.000 0.426 79 D N -0.980 119.321 120.400 -0.165 0.000 2.411 79 D HA 0.354 4.996 4.640 0.004 0.000 0.251 79 D C 0.263 176.369 176.300 -0.325 0.000 1.201 79 D CA 0.111 54.049 54.000 -0.103 0.000 0.996 79 D CB 0.355 41.145 40.800 -0.016 0.000 1.101 79 D HN -0.012 nan 8.370 nan 0.000 0.504 80 Y N -0.090 120.106 120.300 -0.173 0.000 2.429 80 Y HA 0.421 4.973 4.550 0.003 0.000 0.342 80 Y C -0.003 175.671 175.900 -0.377 0.000 1.004 80 Y CA -0.828 57.101 58.100 -0.285 0.000 1.075 80 Y CB 1.466 39.806 38.460 -0.201 0.000 1.214 80 Y HN 0.091 nan 8.280 nan 0.000 0.455 81 L N 3.384 124.265 121.223 -0.570 0.000 2.280 81 L HA 0.489 4.831 4.340 0.004 0.000 0.287 81 L C -0.673 175.958 176.870 -0.399 0.000 1.023 81 L CA -0.407 54.113 54.840 -0.534 0.000 0.819 81 L CB 0.951 42.437 42.059 -0.955 0.000 1.212 81 L HN 0.729 nan 8.230 nan 0.000 0.420 82 E N 5.868 125.977 120.200 -0.152 0.000 2.141 82 E HA 0.288 4.640 4.350 0.004 0.000 0.259 82 E C -1.598 175.012 176.600 0.017 0.000 0.883 82 E CA -0.561 55.794 56.400 -0.075 0.000 0.744 82 E CB 1.315 30.971 29.700 -0.074 0.000 1.150 82 E HN 0.550 nan 8.360 nan 0.000 0.420 83 L N 4.511 125.773 121.223 0.065 0.000 2.282 83 L HA 0.452 4.794 4.340 0.004 0.000 0.288 83 L C -0.773 176.163 176.870 0.111 0.000 1.033 83 L CA -0.283 54.639 54.840 0.137 0.000 0.807 83 L CB 1.725 43.910 42.059 0.209 0.000 1.209 83 L HN 0.546 nan 8.230 nan 0.000 0.423 84 T N 6.129 120.742 114.554 0.098 0.000 2.738 84 T HA 0.339 4.692 4.350 0.004 0.000 0.298 84 T C -0.273 174.484 174.700 0.096 0.000 0.962 84 T CA -0.209 61.939 62.100 0.080 0.000 0.972 84 T CB 0.817 69.719 68.868 0.057 0.000 0.928 84 T HN 0.356 nan 8.240 nan 0.000 0.474 85 L N 5.972 127.257 121.223 0.103 0.000 2.296 85 L HA 0.668 5.010 4.340 0.004 0.000 0.286 85 L C -1.028 175.905 176.870 0.104 0.000 1.023 85 L CA -0.454 54.458 54.840 0.119 0.000 0.812 85 L CB 0.708 42.854 42.059 0.145 0.000 1.223 85 L HN 0.580 nan 8.230 nan 0.000 0.421 86 I N 4.489 125.118 120.570 0.100 0.000 2.433 86 I HA 0.399 4.571 4.170 0.004 0.000 0.292 86 I C -0.614 175.548 176.117 0.076 0.000 1.001 86 I CA -0.595 60.753 61.300 0.080 0.000 1.119 86 I CB 1.831 39.871 38.000 0.066 0.000 1.289 86 I HN 0.553 nan 8.210 nan 0.000 0.438 87 N N 7.811 126.558 118.700 0.078 0.000 2.696 87 N HA 0.430 5.172 4.740 0.004 0.000 0.246 87 N C -2.787 172.768 175.510 0.074 0.000 1.057 87 N CA -2.166 50.936 53.050 0.087 0.000 0.867 87 N CB 1.290 39.859 38.487 0.138 0.000 1.141 87 N HN 0.116 nan 8.380 nan 0.000 0.517 88 P HA 0.007 nan 4.420 nan 0.000 0.266 88 P C 0.562 177.893 177.300 0.051 0.000 1.193 88 P CA 0.120 63.249 63.100 0.048 0.000 0.770 88 P CB 0.525 32.248 31.700 0.038 0.000 0.836 89 E N 0.495 120.721 120.200 0.043 0.000 2.333 89 E HA -0.177 4.175 4.350 0.004 0.000 0.198 89 E C 0.847 177.471 176.600 0.040 0.000 1.007 89 E CA 1.510 57.934 56.400 0.040 0.000 0.845 89 E CB -0.931 28.788 29.700 0.032 0.000 0.766 89 E HN 0.479 nan 8.360 nan 0.000 0.507 90 T N -1.514 113.064 114.554 0.040 0.000 3.072 90 T HA -0.007 4.345 4.350 0.004 0.000 0.266 90 T C 0.779 175.507 174.700 0.048 0.000 1.127 90 T CA 0.019 62.142 62.100 0.039 0.000 1.107 90 T CB -0.193 68.695 68.868 0.033 0.000 0.910 90 T HN -0.024 nan 8.240 nan 0.000 0.513 91 N N 1.896 120.631 118.700 0.059 0.000 2.408 91 N HA 0.300 5.042 4.740 0.004 0.000 0.260 91 N C 1.356 176.910 175.510 0.074 0.000 1.242 91 N CA 0.403 53.501 53.050 0.080 0.000 0.959 91 N CB 1.499 40.059 38.487 0.121 0.000 1.201 91 N HN 0.449 nan 8.380 nan 0.000 0.511 92 T N -2.931 111.670 114.554 0.077 0.000 2.971 92 T HA 0.345 4.697 4.350 0.004 0.000 0.252 92 T C 0.616 175.338 174.700 0.037 0.000 1.022 92 T CA 0.060 62.192 62.100 0.053 0.000 0.980 92 T CB -0.002 68.895 68.868 0.048 0.000 1.044 92 T HN 0.218 nan 8.240 nan 0.000 0.501 93 L N 1.728 122.963 121.223 0.020 0.000 2.330 93 L HA 0.630 4.972 4.340 0.004 0.000 0.271 93 L C 0.181 176.916 176.870 -0.225 0.000 1.013 93 L CA -1.401 53.385 54.840 -0.089 0.000 0.816 93 L CB 1.872 43.836 42.059 -0.159 0.000 1.287 93 L HN 0.146 nan 8.230 nan 0.000 0.435 94 M N 1.998 121.484 119.600 -0.191 0.000 2.242 94 M HA 0.317 4.799 4.480 0.004 0.000 0.344 94 M C -1.057 175.030 176.300 -0.354 0.000 1.140 94 M CA 0.424 55.631 55.300 -0.155 0.000 1.160 94 M CB 0.386 32.943 32.600 -0.071 0.000 1.491 94 M HN 0.554 nan 8.290 nan 0.000 0.459 95 H N 2.526 121.619 119.070 0.038 0.000 2.949 95 H HA 0.600 5.158 4.556 0.004 0.000 0.356 95 H C -0.931 174.408 175.328 0.019 0.000 1.212 95 H CA -0.624 55.430 56.048 0.011 0.000 1.136 95 H CB 1.971 31.744 29.762 0.019 0.000 1.869 95 H HN 0.818 nan 8.280 nan 0.000 0.556 96 N N 0.395 119.200 118.700 0.176 0.000 3.449 96 N HA 0.373 5.116 4.740 0.004 0.000 0.312 96 N C -1.500 174.130 175.510 0.199 0.000 1.582 96 N CA -0.681 52.456 53.050 0.145 0.000 0.850 96 N CB 1.938 40.467 38.487 0.071 0.000 1.822 96 N HN 0.635 nan 8.380 nan 0.000 0.577 97 I N -0.525 120.110 120.570 0.108 0.000 2.680 97 I HA 0.351 4.523 4.170 0.004 0.000 0.291 97 I C -1.949 174.083 176.117 -0.141 0.000 1.244 97 I CA -0.483 60.816 61.300 -0.001 0.000 1.042 97 I CB 1.929 39.830 38.000 -0.166 0.000 1.277 97 I HN 0.647 nan 8.210 nan 0.000 0.423 98 D N 6.924 127.156 120.400 -0.280 0.000 2.344 98 D HA 0.357 4.999 4.640 0.004 0.000 0.239 98 D C -1.639 174.463 176.300 -0.331 0.000 1.064 98 D CA 0.005 53.850 54.000 -0.259 0.000 0.829 98 D CB 0.959 41.566 40.800 -0.321 0.000 1.129 98 D HN 0.239 nan 8.370 nan 0.000 0.506 99 F N 2.987 122.813 119.950 -0.207 0.000 2.361 99 F HA 0.264 4.793 4.527 0.003 0.000 0.364 99 F C 1.765 177.472 175.800 -0.156 0.000 1.120 99 F CA -0.533 57.320 58.000 -0.244 0.000 1.102 99 F CB 1.194 39.853 39.000 -0.568 0.000 1.183 99 F HN 0.547 nan 8.300 nan 0.000 0.476 100 H N 1.964 121.053 119.070 0.030 0.000 2.518 100 H HA -0.115 4.443 4.556 0.004 0.000 0.289 100 H C 1.918 177.187 175.328 -0.098 0.000 1.051 100 H CA 0.619 56.705 56.048 0.063 0.000 1.280 100 H CB 0.481 30.388 29.762 0.240 0.000 1.380 100 H HN 0.755 nan 8.280 nan 0.000 0.566 101 A N 1.133 123.785 122.820 -0.281 0.000 2.067 101 A HA 0.214 4.536 4.320 0.004 0.000 0.217 101 A C 1.524 178.702 177.584 -0.676 0.000 1.156 101 A CA 0.580 51.990 52.037 -1.045 0.000 0.683 101 A CB -0.109 18.343 19.000 -0.914 0.000 0.808 101 A HN 0.334 nan 8.150 nan 0.000 0.455 102 A N -0.802 121.570 122.820 -0.747 0.000 2.259 102 A HA 0.594 4.916 4.320 0.004 0.000 0.278 102 A C 0.077 177.466 177.584 -0.326 0.000 1.107 102 A CA 0.085 51.641 52.037 -0.802 0.000 0.828 102 A CB 0.257 18.490 19.000 -1.279 0.000 1.111 102 A HN 0.220 nan 8.150 nan 0.000 0.498 103 T N 0.085 114.520 114.554 -0.199 0.000 2.890 103 T HA 0.667 5.019 4.350 0.004 0.000 0.295 103 T C -0.115 174.553 174.700 -0.053 0.000 0.993 103 T CA 0.454 62.499 62.100 -0.091 0.000 0.979 103 T CB 1.007 69.848 68.868 -0.045 0.000 0.967 103 T HN 2.227 nan 8.240 nan 0.000 0.441 104 G N 1.802 110.577 108.800 -0.042 0.000 2.539 104 G HA2 0.429 4.391 3.960 0.004 0.000 0.686 104 G HA3 0.429 4.391 3.960 0.004 0.000 0.686 104 G C 0.150 175.040 174.900 -0.015 0.000 1.258 104 G CA -0.265 44.825 45.100 -0.017 0.000 0.846 104 G HN 1.825 nan 8.290 nan 0.000 0.647 105 A N -0.025 122.795 122.820 -0.000 0.000 2.511 105 A HA 0.097 4.419 4.320 0.004 0.000 0.297 105 A C 1.518 179.104 177.584 0.003 0.000 1.476 105 A CA 1.670 53.711 52.037 0.007 0.000 0.757 105 A CB -1.839 17.171 19.000 0.017 0.000 1.072 105 A HN 2.558 nan 8.150 nan 0.000 0.413 106 L N -3.674 117.548 121.223 -0.001 0.000 3.843 106 L HA -0.279 4.063 4.340 0.004 0.000 0.411 106 L C 1.614 178.478 176.870 -0.010 0.000 1.205 106 L CA 0.798 55.639 54.840 0.001 0.000 0.945 106 L CB -1.990 40.078 42.059 0.014 0.000 1.929 106 L HN 2.389 nan 8.230 nan 0.000 0.934 107 G N -1.883 106.898 108.800 -0.032 0.000 2.159 107 G HA2 0.049 4.011 3.960 0.004 0.000 0.256 107 G HA3 0.049 4.011 3.960 0.004 0.000 0.256 107 G C 1.106 175.985 174.900 -0.034 0.000 0.977 107 G CA 0.619 45.684 45.100 -0.057 0.000 0.652 107 G HN 1.809 nan 8.290 nan 0.000 0.531 108 G N -1.723 107.076 108.800 -0.002 0.000 2.231 108 G HA2 0.145 4.107 3.960 0.004 0.000 0.206 108 G HA3 0.145 4.107 3.960 0.004 0.000 0.206 108 G C 1.941 176.869 174.900 0.047 0.000 0.996 108 G CA 1.066 46.197 45.100 0.051 0.000 0.645 108 G HN 1.822 nan 8.290 nan 0.000 0.498 109 G N 0.929 109.738 108.800 0.016 0.000 2.442 109 G HA2 0.180 4.142 3.960 0.004 0.000 0.219 109 G HA3 0.180 4.142 3.960 0.004 0.000 0.219 109 G C 1.741 176.658 174.900 0.028 0.000 1.141 109 G CA 1.824 46.934 45.100 0.018 0.000 0.763 109 G HN 1.492 nan 8.290 nan 0.000 0.554 110 G N 0.098 108.913 108.800 0.026 0.000 2.559 110 G HA2 0.076 4.038 3.960 0.004 0.000 0.216 110 G HA3 0.076 4.038 3.960 0.004 0.000 0.216 110 G C 1.433 176.352 174.900 0.032 0.000 1.126 110 G CA 0.342 45.457 45.100 0.025 0.000 0.778 110 G HN 0.455 nan 8.290 nan 0.000 0.543 111 L N 0.377 121.625 121.223 0.042 0.000 2.766 111 L HA 0.191 4.533 4.340 0.004 0.000 0.242 111 L C 1.695 178.600 176.870 0.059 0.000 1.136 111 L CA 0.764 55.633 54.840 0.048 0.000 0.933 111 L CB 0.646 42.738 42.059 0.055 0.000 1.241 111 L HN 0.220 nan 8.230 nan 0.000 0.522 112 T N -4.701 109.892 114.554 0.064 0.000 3.252 112 T HA 0.217 4.569 4.350 0.004 0.000 0.286 112 T C 0.337 175.082 174.700 0.075 0.000 1.013 112 T CA -0.412 61.736 62.100 0.079 0.000 0.914 112 T CB -0.087 68.842 68.868 0.102 0.000 1.131 112 T HN 0.063 nan 8.240 nan 0.000 0.529 113 E N 2.597 122.829 120.200 0.055 0.000 2.220 113 E HA 0.315 4.667 4.350 0.004 0.000 0.272 113 E C -0.020 176.611 176.600 0.051 0.000 1.099 113 E CA -0.160 56.267 56.400 0.045 0.000 0.907 113 E CB 0.273 29.987 29.700 0.023 0.000 1.022 113 E HN 0.703 nan 8.360 nan 0.000 0.428 114 I N 0.603 121.214 120.570 0.069 0.000 2.436 114 I HA 0.397 4.569 4.170 0.004 0.000 0.289 114 I C -0.375 175.783 176.117 0.068 0.000 1.010 114 I CA -1.045 60.298 61.300 0.071 0.000 1.098 114 I CB 1.574 39.629 38.000 0.090 0.000 1.266 114 I HN 0.177 nan 8.210 nan 0.000 0.434 115 N N 5.658 124.387 118.700 0.049 0.000 2.408 115 N HA 0.391 5.133 4.740 0.004 0.000 0.260 115 N C -2.623 172.923 175.510 0.061 0.000 1.242 115 N CA -1.234 51.841 53.050 0.041 0.000 0.959 115 N CB 0.358 38.861 38.487 0.027 0.000 1.201 115 N HN 0.441 nan 8.380 nan 0.000 0.511 116 P HA 0.048 nan 4.420 nan 0.000 0.265 116 P C 0.508 177.839 177.300 0.052 0.000 1.193 116 P CA 0.902 64.042 63.100 0.068 0.000 0.765 116 P CB 0.529 32.264 31.700 0.060 0.000 0.823 117 G N 1.329 110.160 108.800 0.052 0.000 2.176 117 G HA2 -0.187 3.775 3.960 0.004 0.000 0.232 117 G HA3 -0.187 3.775 3.960 0.004 0.000 0.232 117 G C -0.074 174.851 174.900 0.042 0.000 0.986 117 G CA -0.307 44.818 45.100 0.042 0.000 0.643 117 G HN 0.543 nan 8.290 nan 0.000 0.522 118 E N -0.123 120.107 120.200 0.050 0.000 2.299 118 E HA 0.655 5.007 4.350 0.004 0.000 0.265 118 E C -0.087 176.549 176.600 0.059 0.000 0.911 118 E CA -0.845 55.585 56.400 0.050 0.000 0.789 118 E CB 1.777 31.506 29.700 0.049 0.000 1.246 118 E HN 0.470 nan 8.360 nan 0.000 0.427 119 K N -0.408 120.025 120.400 0.055 0.000 2.480 119 K HA 0.729 5.051 4.320 0.004 0.000 0.258 119 K C -1.071 175.565 176.600 0.059 0.000 0.990 119 K CA -0.723 55.600 56.287 0.061 0.000 0.857 119 K CB 2.470 35.002 32.500 0.053 0.000 1.384 119 K HN 0.415 nan 8.250 nan 0.000 0.446 120 T N 0.402 114.996 114.554 0.067 0.000 2.853 120 T HA 0.547 4.899 4.350 0.004 0.000 0.311 120 T C -1.746 172.996 174.700 0.070 0.000 1.307 120 T CA -0.814 61.325 62.100 0.065 0.000 1.019 120 T CB 1.036 69.948 68.868 0.074 0.000 1.264 120 T HN 0.581 nan 8.240 nan 0.000 0.497 121 I N 3.505 124.112 120.570 0.062 0.000 2.447 121 I HA 0.517 4.689 4.170 0.004 0.000 0.287 121 I C -1.174 174.985 176.117 0.069 0.000 1.023 121 I CA -0.923 60.414 61.300 0.061 0.000 1.083 121 I CB 1.876 39.898 38.000 0.036 0.000 1.245 121 I HN 0.430 nan 8.210 nan 0.000 0.434 122 L N 7.376 128.657 121.223 0.097 0.000 2.329 122 L HA 0.622 4.964 4.340 0.004 0.000 0.279 122 L C -0.609 176.318 176.870 0.095 0.000 1.014 122 L CA -0.148 54.763 54.840 0.119 0.000 0.814 122 L CB 1.516 43.689 42.059 0.190 0.000 1.257 122 L HN 0.592 nan 8.230 nan 0.000 0.424 123 R N 4.508 125.061 120.500 0.088 0.000 2.621 123 R HA 0.680 5.022 4.340 0.004 0.000 0.292 123 R C -1.860 174.528 176.300 0.147 0.000 0.969 123 R CA -0.572 55.554 56.100 0.042 0.000 0.887 123 R CB 1.362 31.668 30.300 0.009 0.000 1.180 123 R HN 0.676 nan 8.270 nan 0.000 0.450 124 F N 0.626 120.557 119.950 -0.031 0.000 2.631 124 F HA 0.484 5.013 4.527 0.004 0.000 0.308 124 F C -1.416 174.338 175.800 -0.076 0.000 1.097 124 F CA -1.214 56.756 58.000 -0.050 0.000 0.952 124 F CB 1.338 40.243 39.000 -0.157 0.000 1.307 124 F HN 0.297 nan 8.300 nan 0.000 0.450 125 K N 2.387 122.803 120.400 0.025 0.000 2.276 125 K HA 0.689 5.011 4.320 0.004 0.000 0.285 125 K C -0.358 176.154 176.600 -0.145 0.000 1.062 125 K CA -0.547 55.501 56.287 -0.399 0.000 0.918 125 K CB 1.260 33.474 32.500 -0.477 0.000 1.055 125 K HN 0.946 nan 8.250 nan 0.000 0.477 126 A N 4.038 126.692 122.820 -0.277 0.000 2.990 126 A HA 0.057 4.379 4.320 0.004 0.000 0.282 126 A C 1.077 178.605 177.584 -0.093 0.000 1.688 126 A CA -0.220 51.759 52.037 -0.097 0.000 1.391 126 A CB -0.706 18.204 19.000 -0.149 0.000 1.112 126 A HN 0.932 nan 8.150 nan 0.000 0.588 127 T N -1.150 113.365 114.554 -0.065 0.000 3.023 127 T HA 0.067 4.419 4.350 0.004 0.000 0.266 127 T C 0.655 175.362 174.700 0.011 0.000 1.093 127 T CA 0.887 62.962 62.100 -0.042 0.000 1.129 127 T CB -0.170 68.678 68.868 -0.033 0.000 0.899 127 T HN 0.518 nan 8.240 nan 0.000 0.491 128 K N 2.716 123.132 120.400 0.027 0.000 2.323 128 K HA 0.443 4.765 4.320 0.004 0.000 0.259 128 K C -2.981 173.763 176.600 0.241 0.000 0.947 128 K CA -2.498 53.872 56.287 0.138 0.000 0.819 128 K CB 2.058 34.684 32.500 0.209 0.000 1.109 128 K HN 0.105 nan 8.250 nan 0.000 0.429 129 P HA 0.275 nan 4.420 nan 0.000 0.285 129 P C -0.221 177.114 177.300 0.058 0.000 1.259 129 P CA 0.034 63.290 63.100 0.259 0.000 0.794 129 P CB 1.527 33.399 31.700 0.287 0.000 0.940 130 G N 1.293 109.993 108.800 -0.167 0.000 2.356 130 G HA2 0.303 4.265 3.960 0.004 0.000 0.288 130 G HA3 0.303 4.265 3.960 0.004 0.000 0.288 130 G C -1.185 173.347 174.900 -0.613 0.000 1.302 130 G CA -0.339 44.052 45.100 -1.182 0.000 0.887 130 G HN 0.495 nan 8.290 nan 0.000 0.521 131 V N -1.958 117.501 119.914 -0.757 0.000 2.472 131 V HA 0.927 5.049 4.120 0.004 0.000 0.290 131 V C -0.503 175.366 176.094 -0.376 0.000 1.037 131 V CA -0.941 61.186 62.300 -0.290 0.000 0.908 131 V CB 0.849 32.548 31.823 -0.206 0.000 0.985 131 V HN 0.774 nan 8.190 nan 0.000 0.454 132 F N 1.630 121.539 119.950 -0.069 0.000 2.588 132 F HA 0.672 5.201 4.527 0.003 0.000 0.310 132 F C 0.076 175.866 175.800 -0.016 0.000 1.082 132 F CA -1.149 56.856 58.000 0.008 0.000 0.929 132 F CB 2.278 41.325 39.000 0.077 0.000 1.254 132 F HN 0.396 nan 8.300 nan 0.000 0.455 133 V N 2.227 122.224 119.914 0.139 0.000 2.775 133 V HA 0.185 4.307 4.120 0.004 0.000 0.299 133 V C -0.877 175.113 176.094 -0.173 0.000 1.062 133 V CA -0.276 61.959 62.300 -0.109 0.000 1.063 133 V CB 1.029 32.713 31.823 -0.232 0.000 0.994 133 V HN 0.637 nan 8.190 nan 0.000 0.483 134 Y N 2.712 122.863 120.300 -0.248 0.000 2.512 134 Y HA 0.875 5.427 4.550 0.003 0.000 0.348 134 Y C -0.627 175.119 175.900 -0.258 0.000 0.990 134 Y CA -1.424 56.416 58.100 -0.434 0.000 1.033 134 Y CB 1.420 39.449 38.460 -0.718 0.000 1.259 134 Y HN 0.867 nan 8.280 nan 0.000 0.461 135 H N 0.143 119.192 119.070 -0.036 0.000 3.037 135 H HA 0.491 5.049 4.556 0.003 0.000 0.336 135 H C -1.533 173.949 175.328 0.257 0.000 1.323 135 H CA -1.494 54.645 56.048 0.153 0.000 1.159 135 H CB 0.713 30.495 29.762 0.033 0.000 1.882 135 H HN 1.134 nan 8.280 nan 0.000 0.535 136 C N 1.855 121.455 119.300 0.500 0.000 2.605 136 C HA 0.795 5.257 4.460 0.004 0.000 0.404 136 C C 0.675 175.839 174.990 0.290 0.000 1.284 136 C CA 0.662 59.880 59.018 0.333 0.000 2.199 136 C CB -0.929 26.952 27.740 0.235 0.000 2.647 136 C HN 1.039 nan 8.230 nan 0.000 0.604 137 A N 6.241 129.138 122.820 0.128 0.000 3.277 137 A HA 0.516 4.838 4.320 0.004 0.000 0.281 137 A C -2.961 174.629 177.584 0.010 0.000 1.179 137 A CA -0.659 51.452 52.037 0.122 0.000 0.879 137 A CB 0.192 19.297 19.000 0.175 0.000 1.374 137 A HN 0.712 nan 8.150 nan 0.000 0.590 138 P HA 0.360 nan 4.420 nan 0.000 0.276 138 P C -2.670 174.610 177.300 -0.035 0.000 1.243 138 P CA -1.033 61.989 63.100 -0.129 0.000 0.768 138 P CB 0.229 31.734 31.700 -0.324 0.000 0.856 139 P HA -0.017 nan 4.420 nan 0.000 0.260 139 P C 1.147 178.463 177.300 0.026 0.000 1.172 139 P CA 1.555 64.666 63.100 0.019 0.000 0.760 139 P CB -0.007 31.701 31.700 0.012 0.000 0.773 140 G N 3.013 111.842 108.800 0.048 0.000 2.268 140 G HA2 -0.299 3.663 3.960 0.004 0.000 0.240 140 G HA3 -0.299 3.663 3.960 0.004 0.000 0.240 140 G C 0.459 175.426 174.900 0.111 0.000 1.010 140 G CA 0.234 45.368 45.100 0.057 0.000 0.618 140 G HN 0.521 nan 8.290 nan 0.000 0.516 141 M N 0.858 120.547 119.600 0.150 0.000 3.017 141 M HA 0.315 4.797 4.480 0.004 0.000 0.423 141 M C 1.651 178.150 176.300 0.331 0.000 1.395 141 M CA -0.219 55.273 55.300 0.319 0.000 0.816 141 M CB 1.300 34.162 32.600 0.438 0.000 1.440 141 M HN 0.033 nan 8.290 nan 0.000 0.506 142 V N 2.041 122.075 119.914 0.201 0.000 2.233 142 V HA -0.168 3.954 4.120 0.004 0.000 0.247 142 V C -0.368 175.854 176.094 0.213 0.000 1.050 142 V CA 2.201 64.612 62.300 0.185 0.000 1.010 142 V CB -1.588 30.325 31.823 0.149 0.000 0.637 142 V HN 0.363 nan 8.190 nan 0.000 0.444 143 P HA -0.217 nan 4.420 nan 0.000 0.218 143 P C 1.470 178.897 177.300 0.212 0.000 1.148 143 P CA 1.843 65.017 63.100 0.124 0.000 0.822 143 P CB -0.198 31.532 31.700 0.049 0.000 0.784 144 W N 1.284 122.641 121.300 0.094 0.000 2.358 144 W HA -0.162 4.500 4.660 0.004 0.000 0.303 144 W C 2.507 179.112 176.519 0.144 0.000 1.208 144 W CA 1.603 59.004 57.345 0.092 0.000 1.274 144 W CB -1.277 28.290 29.460 0.177 0.000 1.138 144 W HN 0.087 nan 8.180 nan 0.000 0.515 145 H N -1.347 117.744 119.070 0.034 0.000 2.357 145 H HA -0.131 4.427 4.556 0.003 0.000 0.301 145 H C 2.199 177.485 175.328 -0.070 0.000 1.082 145 H CA 1.992 57.959 56.048 -0.134 0.000 1.342 145 H CB -0.454 29.312 29.762 0.007 0.000 1.389 145 H HN -0.004 nan 8.280 nan 0.000 0.511 146 V N 1.346 121.342 119.914 0.136 0.000 2.295 146 V HA -0.204 3.918 4.120 0.004 0.000 0.246 146 V C 2.725 178.821 176.094 0.004 0.000 1.049 146 V CA 1.752 64.082 62.300 0.050 0.000 1.024 146 V CB -0.539 31.264 31.823 -0.033 0.000 0.648 146 V HN 0.385 nan 8.190 nan 0.000 0.447 147 V N -2.795 117.143 119.914 0.041 0.000 3.510 147 V HA 0.076 4.198 4.120 0.004 0.000 0.270 147 V C 1.591 177.759 176.094 0.124 0.000 1.201 147 V CA 1.456 63.808 62.300 0.087 0.000 1.166 147 V CB -0.233 31.732 31.823 0.237 0.000 0.825 147 V HN 0.415 nan 8.190 nan 0.000 0.484 148 S N 0.805 116.515 115.700 0.017 0.000 2.597 148 S HA 0.494 4.966 4.470 0.004 0.000 0.224 148 S C 1.555 176.205 174.600 0.083 0.000 0.955 148 S CA 0.603 58.819 58.200 0.027 0.000 0.933 148 S CB 0.213 63.213 63.200 -0.333 0.000 0.788 148 S HN 1.302 nan 8.310 nan 0.000 0.488 149 G N 1.668 110.484 108.800 0.027 0.000 2.157 149 G HA2 -0.264 3.698 3.960 0.004 0.000 0.239 149 G HA3 -0.264 3.698 3.960 0.004 0.000 0.239 149 G C 0.181 175.071 174.900 -0.017 0.000 0.982 149 G CA 0.073 45.168 45.100 -0.008 0.000 0.650 149 G HN 0.498 nan 8.290 nan 0.000 0.527 150 M N 1.629 121.209 119.600 -0.034 0.000 3.422 150 M HA 0.432 4.914 4.480 0.004 0.000 0.248 150 M C 0.269 176.719 176.300 0.250 0.000 1.433 150 M CA 0.117 55.389 55.300 -0.046 0.000 1.592 150 M CB -0.587 31.891 32.600 -0.202 0.000 1.078 150 M HN 0.584 nan 8.290 nan 0.000 0.578 151 N N 0.270 119.122 118.700 0.254 0.000 2.961 151 N HA 0.877 5.619 4.740 0.004 0.000 0.245 151 N C -0.817 174.559 175.510 -0.224 0.000 1.404 151 N CA -0.874 52.230 53.050 0.089 0.000 0.880 151 N CB 1.292 39.784 38.487 0.008 0.000 1.461 151 N HN 0.211 nan 8.380 nan 0.000 0.510 152 G N -0.870 107.413 108.800 -0.863 0.000 2.677 152 G HA2 0.892 4.854 3.960 0.004 0.000 0.283 152 G HA3 0.892 4.854 3.960 0.004 0.000 0.283 152 G C -1.794 172.565 174.900 -0.901 0.000 1.221 152 G CA -0.245 44.323 45.100 -0.886 0.000 0.851 152 G HN 1.120 nan 8.290 nan 0.000 0.504 153 A N -1.008 121.406 122.820 -0.676 0.000 2.610 153 A HA 0.829 5.151 4.320 0.004 0.000 0.291 153 A C -1.090 176.474 177.584 -0.034 0.000 1.086 153 A CA -0.091 51.763 52.037 -0.305 0.000 0.677 153 A CB 1.179 19.920 19.000 -0.432 0.000 1.278 153 A HN 1.965 nan 8.150 nan 0.000 0.414 154 I N -1.884 118.737 120.570 0.085 0.000 3.042 154 I HA 0.867 5.039 4.170 0.004 0.000 0.310 154 I C -0.782 175.360 176.117 0.042 0.000 1.117 154 I CA -1.149 60.193 61.300 0.070 0.000 1.003 154 I CB 2.300 40.408 38.000 0.179 0.000 1.228 154 I HN 0.800 nan 8.210 nan 0.000 0.443 155 M N 4.466 124.063 119.600 -0.006 0.000 2.259 155 M HA 0.576 5.058 4.480 0.004 0.000 0.304 155 M C -1.958 174.374 176.300 0.054 0.000 1.019 155 M CA -0.683 54.633 55.300 0.025 0.000 0.922 155 M CB 1.937 34.507 32.600 -0.049 0.000 1.600 155 M HN 0.537 nan 8.290 nan 0.000 0.433 156 V N 6.746 126.751 119.914 0.152 0.000 2.275 156 V HA 0.348 4.470 4.120 0.004 0.000 0.272 156 V C -0.093 176.122 176.094 0.203 0.000 1.028 156 V CA -0.565 61.807 62.300 0.120 0.000 0.810 156 V CB 0.812 32.727 31.823 0.153 0.000 1.043 156 V HN 0.830 nan 8.190 nan 0.000 0.453 157 L N 6.919 128.163 121.223 0.036 0.000 2.417 157 L HA 0.368 4.711 4.340 0.004 0.000 0.268 157 L C -2.139 174.806 176.870 0.125 0.000 1.158 157 L CA -1.582 53.282 54.840 0.040 0.000 0.819 157 L CB 1.048 43.002 42.059 -0.175 0.000 1.112 157 L HN 0.360 nan 8.230 nan 0.000 0.458 158 P HA 0.120 nan 4.420 nan 0.000 0.271 158 P C -0.019 177.395 177.300 0.190 0.000 1.218 158 P CA -0.276 62.906 63.100 0.136 0.000 0.780 158 P CB 0.542 32.290 31.700 0.081 0.000 0.901 159 R N 2.285 122.880 120.500 0.159 0.000 2.170 159 R HA -0.159 4.183 4.340 0.004 0.000 0.242 159 R C 1.437 177.765 176.300 0.046 0.000 1.145 159 R CA 1.292 57.450 56.100 0.097 0.000 0.984 159 R CB -0.270 30.048 30.300 0.028 0.000 0.869 159 R HN 0.639 nan 8.270 nan 0.000 0.455 160 E N 0.740 120.987 120.200 0.077 0.000 2.444 160 E HA 0.100 4.452 4.350 0.004 0.000 0.191 160 E C 0.610 177.255 176.600 0.075 0.000 1.041 160 E CA 0.614 57.068 56.400 0.089 0.000 0.883 160 E CB 0.187 29.973 29.700 0.143 0.000 1.024 160 E HN 0.271 nan 8.360 nan 0.000 0.470 161 G N 1.015 109.830 108.800 0.024 0.000 2.760 161 G HA2 -0.229 3.733 3.960 0.004 0.000 0.246 161 G HA3 -0.229 3.733 3.960 0.004 0.000 0.246 161 G C -0.551 174.196 174.900 -0.256 0.000 1.359 161 G CA -0.264 44.766 45.100 -0.118 0.000 0.861 161 G HN 0.209 nan 8.290 nan 0.000 0.541 162 L N 0.409 121.386 121.223 -0.410 0.000 2.418 162 L HA 0.705 5.048 4.340 0.004 0.000 0.265 162 L C 0.596 177.123 176.870 -0.573 0.000 1.143 162 L CA -0.579 53.979 54.840 -0.469 0.000 0.809 162 L CB 1.220 43.000 42.059 -0.466 0.000 1.124 162 L HN 0.713 nan 8.230 nan 0.000 0.456 163 H N -1.329 117.681 119.070 -0.099 0.000 2.980 163 H HA 0.297 4.855 4.556 0.004 0.000 0.367 163 H C -0.978 174.315 175.328 -0.059 0.000 1.206 163 H CA -0.962 55.029 56.048 -0.096 0.000 1.126 163 H CB 1.466 31.193 29.762 -0.059 0.000 1.838 163 H HN 0.635 nan 8.280 nan 0.000 0.552 164 D N -0.024 120.327 120.400 -0.082 0.000 2.478 164 D HA 0.136 4.778 4.640 0.004 0.000 0.274 164 D C 1.590 177.893 176.300 0.006 0.000 1.234 164 D CA -0.305 53.590 54.000 -0.175 0.000 1.069 164 D CB 0.030 40.627 40.800 -0.339 0.000 1.113 164 D HN 0.650 nan 8.370 nan 0.000 0.571 165 G N -1.171 107.638 108.800 0.014 0.000 2.498 165 G HA2 -0.219 3.743 3.960 0.004 0.000 0.219 165 G HA3 -0.219 3.743 3.960 0.004 0.000 0.219 165 G C 0.924 175.838 174.900 0.024 0.000 1.119 165 G CA 0.464 45.585 45.100 0.034 0.000 0.766 165 G HN 0.459 nan 8.290 nan 0.000 0.552 166 K N -0.373 120.036 120.400 0.016 0.000 2.372 166 K HA 0.402 4.724 4.320 0.004 0.000 0.200 166 K C 1.425 178.024 176.600 -0.002 0.000 1.022 166 K CA 0.431 56.722 56.287 0.007 0.000 1.125 166 K CB 0.649 33.154 32.500 0.008 0.000 0.855 166 K HN 0.188 nan 8.250 nan 0.000 0.524 167 G N 1.070 109.872 108.800 0.004 0.000 2.157 167 G HA2 -0.248 3.714 3.960 0.004 0.000 0.248 167 G HA3 -0.248 3.714 3.960 0.004 0.000 0.248 167 G C -0.305 174.635 174.900 0.067 0.000 0.979 167 G CA -0.233 44.853 45.100 -0.022 0.000 0.650 167 G HN 0.086 nan 8.290 nan 0.000 0.529 168 K N 0.939 121.372 120.400 0.056 0.000 2.276 168 K HA 0.660 4.983 4.320 0.004 0.000 0.283 168 K C 0.857 177.466 176.600 0.014 0.000 1.044 168 K CA 0.268 56.580 56.287 0.041 0.000 0.944 168 K CB 1.346 33.829 32.500 -0.028 0.000 1.012 168 K HN 0.702 nan 8.250 nan 0.000 0.472 169 A N 3.786 126.603 122.820 -0.006 0.000 2.531 169 A HA 0.177 4.499 4.320 0.004 0.000 0.236 169 A C -0.099 177.287 177.584 -0.331 0.000 1.062 169 A CA 0.124 51.990 52.037 -0.285 0.000 0.760 169 A CB -0.074 18.795 19.000 -0.219 0.000 0.995 169 A HN 0.659 nan 8.150 nan 0.000 0.501 170 L N 2.664 123.623 121.223 -0.440 0.000 2.377 170 L HA 0.344 4.686 4.340 0.004 0.000 0.270 170 L C -0.445 176.297 176.870 -0.214 0.000 0.991 170 L CA -0.183 54.349 54.840 -0.513 0.000 0.851 170 L CB 1.941 43.473 42.059 -0.878 0.000 1.218 170 L HN 0.715 nan 8.230 nan 0.000 0.420 171 T N 1.604 116.154 114.554 -0.007 0.000 2.770 171 T HA 0.453 4.805 4.350 0.004 0.000 0.283 171 T C -0.515 174.319 174.700 0.222 0.000 0.988 171 T CA -0.417 61.676 62.100 -0.012 0.000 0.957 171 T CB 0.585 69.394 68.868 -0.099 0.000 0.930 171 T HN 0.279 nan 8.240 nan 0.000 0.443 172 Y N 0.673 121.124 120.300 0.251 0.000 2.307 172 Y HA 0.534 5.086 4.550 0.003 0.000 0.324 172 Y C 0.728 176.626 175.900 -0.002 0.000 1.238 172 Y CA -1.294 56.840 58.100 0.055 0.000 1.280 172 Y CB 0.549 38.989 38.460 -0.035 0.000 1.248 172 Y HN 0.418 nan 8.280 nan 0.000 0.508 173 D N 0.703 121.199 120.400 0.160 0.000 2.271 173 D HA 0.033 4.675 4.640 0.004 0.000 0.206 173 D C -0.191 176.186 176.300 0.128 0.000 0.967 173 D CA 0.956 55.012 54.000 0.093 0.000 0.867 173 D CB 0.339 41.171 40.800 0.053 0.000 0.960 173 D HN 0.745 nan 8.370 nan 0.000 0.509 174 K N -0.239 120.253 120.400 0.154 0.000 2.556 174 K HA 0.599 4.921 4.320 0.004 0.000 0.274 174 K C -1.348 175.168 176.600 -0.141 0.000 0.966 174 K CA -0.851 55.447 56.287 0.019 0.000 0.865 174 K CB 2.443 34.878 32.500 -0.108 0.000 1.444 174 K HN -0.100 nan 8.250 nan 0.000 0.433 175 I N 1.246 121.637 120.570 -0.299 0.000 2.686 175 I HA 0.524 4.696 4.170 0.004 0.000 0.295 175 I C -1.859 174.013 176.117 -0.410 0.000 1.114 175 I CA -0.873 60.191 61.300 -0.394 0.000 1.038 175 I CB 1.611 39.332 38.000 -0.465 0.000 1.238 175 I HN 0.732 nan 8.210 nan 0.000 0.420 176 Y N 5.859 126.111 120.300 -0.081 0.000 2.536 176 Y HA 0.454 5.006 4.550 0.003 0.000 0.347 176 Y C -1.163 174.713 175.900 -0.039 0.000 1.000 176 Y CA -0.570 57.464 58.100 -0.111 0.000 1.051 176 Y CB 1.836 40.187 38.460 -0.181 0.000 1.259 176 Y HN 0.428 nan 8.280 nan 0.000 0.468 177 Y N 2.191 122.478 120.300 -0.022 0.000 2.326 177 Y HA 0.680 5.232 4.550 0.003 0.000 0.331 177 Y C -1.603 174.194 175.900 -0.171 0.000 0.962 177 Y CA -1.956 56.093 58.100 -0.085 0.000 1.167 177 Y CB 0.904 39.323 38.460 -0.069 0.000 1.148 177 Y HN 0.342 nan 8.280 nan 0.000 0.463 178 V N 6.545 126.205 119.914 -0.422 0.000 2.311 178 V HA 0.553 4.675 4.120 0.004 0.000 0.275 178 V C 0.525 176.072 176.094 -0.912 0.000 1.022 178 V CA -0.452 61.401 62.300 -0.745 0.000 0.830 178 V CB 1.063 32.410 31.823 -0.794 0.000 1.012 178 V HN 0.998 nan 8.190 nan 0.000 0.452 179 G N 3.457 111.690 108.800 -0.945 0.000 2.322 179 G HA2 0.525 4.487 3.960 0.004 0.000 0.309 179 G HA3 0.525 4.487 3.960 0.004 0.000 0.309 179 G C -0.510 174.206 174.900 -0.306 0.000 1.121 179 G CA -0.305 44.434 45.100 -0.603 0.000 0.886 179 G HN 0.705 nan 8.290 nan 0.000 0.447 180 E N 1.233 121.343 120.200 -0.150 0.000 2.175 180 E HA 0.429 4.781 4.350 0.004 0.000 0.278 180 E C -0.715 175.851 176.600 -0.057 0.000 0.969 180 E CA -0.666 55.781 56.400 0.078 0.000 0.796 180 E CB 1.227 31.110 29.700 0.306 0.000 1.104 180 E HN 0.351 nan 8.360 nan 0.000 0.395 181 Q N 3.462 123.170 119.800 -0.152 0.000 2.321 181 Q HA 0.210 4.552 4.340 0.004 0.000 0.270 181 Q C -1.818 173.910 176.000 -0.454 0.000 1.032 181 Q CA -0.828 54.750 55.803 -0.375 0.000 0.784 181 Q CB 1.327 29.688 28.738 -0.628 0.000 1.264 181 Q HN 0.532 nan 8.270 nan 0.000 0.448 182 D N 3.264 123.443 120.400 -0.368 0.000 2.249 182 D HA 0.317 4.959 4.640 0.004 0.000 0.246 182 D C -0.788 175.253 176.300 -0.433 0.000 1.114 182 D CA -0.143 53.656 54.000 -0.335 0.000 0.854 182 D CB 0.499 41.207 40.800 -0.153 0.000 1.132 182 D HN 0.220 nan 8.370 nan 0.000 0.461 183 F N 0.942 120.705 119.950 -0.311 0.000 2.492 183 F HA 0.378 4.907 4.527 0.003 0.000 0.327 183 F C -0.473 175.055 175.800 -0.453 0.000 1.079 183 F CA -1.061 56.806 58.000 -0.222 0.000 0.967 183 F CB 1.570 40.456 39.000 -0.191 0.000 1.169 183 F HN 0.192 nan 8.300 nan 0.000 0.472 184 Y N 1.655 122.122 120.300 0.279 0.000 2.749 184 Y HA 0.491 5.043 4.550 0.004 0.000 0.343 184 Y C -0.674 175.336 175.900 0.183 0.000 1.015 184 Y CA -0.982 57.237 58.100 0.199 0.000 1.270 184 Y CB 1.034 39.578 38.460 0.138 0.000 1.097 184 Y HN 0.143 nan 8.280 nan 0.000 0.571 185 V N 4.582 124.659 119.914 0.271 0.000 2.383 185 V HA 0.356 4.479 4.120 0.004 0.000 0.275 185 V C -2.135 174.193 176.094 0.390 0.000 1.036 185 V CA -2.336 60.115 62.300 0.252 0.000 0.889 185 V CB 1.241 33.081 31.823 0.028 0.000 0.985 185 V HN 0.413 nan 8.190 nan 0.000 0.459 186 P HA 0.259 nan 4.420 nan 0.000 0.267 186 P C -0.414 177.054 177.300 0.280 0.000 1.200 186 P CA 0.025 63.304 63.100 0.297 0.000 0.772 186 P CB 0.557 32.461 31.700 0.340 0.000 0.855 187 R N 1.350 121.929 120.500 0.132 0.000 2.807 187 R HA 0.367 4.709 4.340 0.004 0.000 0.276 187 R C -0.221 176.075 176.300 -0.006 0.000 0.979 187 R CA -0.855 55.238 56.100 -0.012 0.000 0.928 187 R CB 1.327 31.529 30.300 -0.164 0.000 1.191 187 R HN 0.499 nan 8.270 nan 0.000 0.471 188 D N -0.324 120.051 120.400 -0.041 0.000 2.478 188 D HA -0.044 4.598 4.640 0.004 0.000 0.269 188 D C 0.705 176.981 176.300 -0.038 0.000 1.232 188 D CA -0.548 53.434 54.000 -0.029 0.000 1.059 188 D CB 0.419 41.197 40.800 -0.038 0.000 1.104 188 D HN 0.644 nan 8.370 nan 0.000 0.566 189 E N -0.829 119.354 120.200 -0.028 0.000 2.333 189 E HA -0.202 4.150 4.350 0.004 0.000 0.198 189 E C 0.619 177.196 176.600 -0.038 0.000 1.007 189 E CA 0.703 57.086 56.400 -0.028 0.000 0.845 189 E CB -0.423 29.267 29.700 -0.018 0.000 0.766 189 E HN 0.274 nan 8.360 nan 0.000 0.507 190 N N 0.435 119.107 118.700 -0.047 0.000 2.398 190 N HA 0.040 4.783 4.740 0.004 0.000 0.188 190 N C 0.961 176.426 175.510 -0.076 0.000 1.122 190 N CA 0.914 53.933 53.050 -0.052 0.000 0.866 190 N CB 1.127 39.588 38.487 -0.045 0.000 0.970 190 N HN 0.460 nan 8.380 nan 0.000 0.462 191 G N 0.720 109.459 108.800 -0.102 0.000 2.157 191 G HA2 -0.263 3.699 3.960 0.004 0.000 0.248 191 G HA3 -0.263 3.699 3.960 0.004 0.000 0.248 191 G C -0.103 174.644 174.900 -0.256 0.000 0.979 191 G CA 0.029 45.030 45.100 -0.165 0.000 0.650 191 G HN 0.194 nan 8.290 nan 0.000 0.529 192 K N 0.188 120.476 120.400 -0.186 0.000 2.172 192 K HA 0.604 4.926 4.320 0.004 0.000 0.276 192 K C 0.186 176.685 176.600 -0.169 0.000 1.013 192 K CA -0.725 55.459 56.287 -0.172 0.000 0.913 192 K CB 0.368 32.827 32.500 -0.068 0.000 1.055 192 K HN 0.273 nan 8.250 nan 0.000 0.461 193 Y N 1.794 122.105 120.300 0.018 0.000 2.610 193 Y HA -0.013 4.539 4.550 0.004 0.000 0.332 193 Y C 0.833 176.730 175.900 -0.006 0.000 1.201 193 Y CA 0.281 58.400 58.100 0.033 0.000 1.465 193 Y CB 0.526 39.016 38.460 0.050 0.000 1.283 193 Y HN 0.256 nan 8.280 nan 0.000 0.563 194 K N 3.808 124.297 120.400 0.148 0.000 2.154 194 K HA 0.371 4.693 4.320 0.004 0.000 0.264 194 K C -0.641 175.896 176.600 -0.105 0.000 1.008 194 K CA -0.801 55.450 56.287 -0.060 0.000 0.937 194 K CB 0.875 33.269 32.500 -0.177 0.000 1.002 194 K HN 0.504 nan 8.250 nan 0.000 0.469 195 K N 1.783 122.019 120.400 -0.273 0.000 2.259 195 K HA 0.388 4.710 4.320 0.004 0.000 0.249 195 K C -1.225 175.161 176.600 -0.357 0.000 0.942 195 K CA -0.765 55.436 56.287 -0.144 0.000 0.816 195 K CB 1.355 33.823 32.500 -0.053 0.000 1.155 195 K HN 0.394 nan 8.250 nan 0.000 0.428 196 Y N 0.153 120.548 120.300 0.159 0.000 2.536 196 Y HA 0.156 4.708 4.550 0.003 0.000 0.347 196 Y C 1.126 177.157 175.900 0.218 0.000 1.000 196 Y CA -0.785 57.406 58.100 0.151 0.000 1.051 196 Y CB 1.901 40.428 38.460 0.113 0.000 1.259 196 Y HN 0.637 nan 8.280 nan 0.000 0.468 197 E N 1.477 121.831 120.200 0.256 0.000 2.072 197 E HA 0.085 4.438 4.350 0.004 0.000 0.190 197 E C 0.062 176.769 176.600 0.178 0.000 0.982 197 E CA 0.989 57.504 56.400 0.191 0.000 0.803 197 E CB 0.197 29.964 29.700 0.111 0.000 0.755 197 E HN 0.536 nan 8.360 nan 0.000 0.453 198 A N 0.438 123.273 122.820 0.025 0.000 2.413 198 A HA 0.409 4.731 4.320 0.004 0.000 0.307 198 A C -2.211 175.092 177.584 -0.468 0.000 1.087 198 A CA -1.529 50.418 52.037 -0.151 0.000 0.750 198 A CB 1.038 20.022 19.000 -0.027 0.000 1.296 198 A HN -0.207 nan 8.150 nan 0.000 0.423 199 P HA -0.163 nan 4.420 nan 0.000 0.215 199 P C 1.671 179.021 177.300 0.083 0.000 1.163 199 P CA 2.370 65.290 63.100 -0.300 0.000 0.894 199 P CB 0.160 31.824 31.700 -0.059 0.000 0.791 200 G N -0.407 108.461 108.800 0.113 0.000 2.462 200 G HA2 -0.249 3.713 3.960 0.004 0.000 0.220 200 G HA3 -0.249 3.713 3.960 0.004 0.000 0.220 200 G C 1.128 175.998 174.900 -0.050 0.000 1.121 200 G CA 0.831 45.966 45.100 0.058 0.000 0.758 200 G HN 0.190 nan 8.290 nan 0.000 0.559 201 D N 0.949 121.316 120.400 -0.054 0.000 2.221 201 D HA -0.038 4.604 4.640 0.004 0.000 0.204 201 D C 2.530 178.716 176.300 -0.190 0.000 0.982 201 D CA 1.181 55.170 54.000 -0.019 0.000 0.857 201 D CB -0.169 40.708 40.800 0.128 0.000 0.934 201 D HN 0.379 nan 8.370 nan 0.000 0.475 202 A N -0.739 121.783 122.820 -0.497 0.000 2.275 202 A HA 0.004 4.327 4.320 0.004 0.000 0.212 202 A C 1.726 179.068 177.584 -0.403 0.000 1.201 202 A CA -0.182 51.287 52.037 -0.947 0.000 0.843 202 A CB -0.455 17.791 19.000 -1.257 0.000 0.873 202 A HN 0.185 nan 8.150 nan 0.000 0.492 203 Y N 1.063 121.104 120.300 -0.433 0.000 2.053 203 Y HA -0.302 4.250 4.550 0.004 0.000 0.277 203 Y C 2.287 177.943 175.900 -0.407 0.000 1.159 203 Y CA 2.593 60.312 58.100 -0.636 0.000 1.125 203 Y CB -0.151 37.797 38.460 -0.852 0.000 0.969 203 Y HN 0.470 nan 8.280 nan 0.000 0.492 204 E N -0.357 119.781 120.200 -0.105 0.000 2.058 204 E HA -0.251 4.101 4.350 0.004 0.000 0.194 204 E C 1.852 178.377 176.600 -0.125 0.000 0.997 204 E CA 1.481 57.827 56.400 -0.089 0.000 0.801 204 E CB -0.204 29.492 29.700 -0.006 0.000 0.746 204 E HN 0.534 nan 8.360 nan 0.000 0.450 205 D N -0.308 120.044 120.400 -0.079 0.000 2.149 205 D HA -0.117 4.525 4.640 0.004 0.000 0.198 205 D C 1.951 178.232 176.300 -0.032 0.000 0.990 205 D CA 1.293 55.291 54.000 -0.004 0.000 0.839 205 D CB -0.412 40.461 40.800 0.121 0.000 0.948 205 D HN 0.118 nan 8.370 nan 0.000 0.460 206 T N 0.233 114.715 114.554 -0.121 0.000 2.777 206 T HA -0.064 4.288 4.350 0.004 0.000 0.266 206 T C 2.248 176.863 174.700 -0.142 0.000 1.040 206 T CA 0.581 62.640 62.100 -0.069 0.000 1.141 206 T CB -0.265 68.581 68.868 -0.036 0.000 0.868 206 T HN -0.028 nan 8.240 nan 0.000 0.444 207 V N 1.754 121.472 119.914 -0.327 0.000 2.407 207 V HA -0.179 3.943 4.120 0.004 0.000 0.248 207 V C 2.504 178.501 176.094 -0.163 0.000 1.055 207 V CA 1.630 63.742 62.300 -0.314 0.000 1.049 207 V CB -0.555 31.006 31.823 -0.437 0.000 0.662 207 V HN 0.458 nan 8.190 nan 0.000 0.455 208 K N 0.074 120.411 120.400 -0.105 0.000 2.063 208 K HA -0.178 4.144 4.320 0.004 0.000 0.208 208 K C 2.022 178.618 176.600 -0.008 0.000 1.048 208 K CA 1.854 58.115 56.287 -0.042 0.000 0.928 208 K CB -0.189 32.303 32.500 -0.013 0.000 0.713 208 K HN 0.349 nan 8.250 nan 0.000 0.442 209 V N 1.415 121.347 119.914 0.029 0.000 2.358 209 V HA -0.252 3.870 4.120 0.004 0.000 0.246 209 V C 2.356 178.501 176.094 0.083 0.000 1.047 209 V CA 1.859 64.228 62.300 0.115 0.000 1.035 209 V CB -0.401 31.554 31.823 0.220 0.000 0.658 209 V HN 0.385 nan 8.190 nan 0.000 0.452 210 M N -0.599 118.934 119.600 -0.112 0.000 2.149 210 M HA -0.201 4.281 4.480 0.004 0.000 0.261 210 M C 2.354 178.513 176.300 -0.235 0.000 1.064 210 M CA 1.829 56.852 55.300 -0.460 0.000 1.102 210 M CB -0.489 31.820 32.600 -0.484 0.000 1.369 210 M HN 0.157 nan 8.290 nan 0.000 0.408 211 R N -0.186 120.244 120.500 -0.117 0.000 2.241 211 R HA -0.093 4.249 4.340 0.004 0.000 0.224 211 R C 2.124 178.417 176.300 -0.012 0.000 1.101 211 R CA 1.669 57.733 56.100 -0.061 0.000 0.995 211 R CB -0.553 29.721 30.300 -0.045 0.000 0.870 211 R HN 0.534 nan 8.270 nan 0.000 0.463 212 T N -1.823 112.745 114.554 0.024 0.000 3.118 212 T HA 0.062 4.414 4.350 0.004 0.000 0.260 212 T C 1.078 175.827 174.700 0.082 0.000 1.139 212 T CA 0.183 62.318 62.100 0.058 0.000 1.085 212 T CB -0.148 68.773 68.868 0.088 0.000 0.934 212 T HN 0.284 nan 8.240 nan 0.000 0.518 213 L N 0.300 121.575 121.223 0.087 0.000 4.179 213 L HA -0.144 4.198 4.340 0.004 0.000 0.418 213 L C -0.495 176.508 176.870 0.221 0.000 1.168 213 L CA 0.619 55.537 54.840 0.130 0.000 0.972 213 L CB -2.816 39.287 42.059 0.074 0.000 2.005 213 L HN 0.390 nan 8.230 nan 0.000 0.935 214 T N 0.472 115.195 114.554 0.281 0.000 2.934 214 T HA 0.427 4.779 4.350 0.004 0.000 0.328 214 T C -2.179 172.619 174.700 0.162 0.000 1.068 214 T CA -1.018 61.196 62.100 0.189 0.000 1.018 214 T CB 1.980 70.915 68.868 0.110 0.000 1.009 214 T HN -0.026 nan 8.240 nan 0.000 0.471 215 P HA 0.136 nan 4.420 nan 0.000 0.271 215 P C 1.013 178.202 177.300 -0.184 0.000 1.218 215 P CA -0.259 62.524 63.100 -0.528 0.000 0.780 215 P CB 0.849 32.186 31.700 -0.605 0.000 0.901 216 T N -1.275 113.222 114.554 -0.095 0.000 3.014 216 T HA 0.022 4.375 4.350 0.004 0.000 0.263 216 T C 0.276 174.866 174.700 -0.183 0.000 1.078 216 T CA 0.875 62.994 62.100 0.031 0.000 1.135 216 T CB -0.497 68.557 68.868 0.310 0.000 0.895 216 T HN 0.511 nan 8.240 nan 0.000 0.480 217 H N -0.811 118.187 119.070 -0.119 0.000 2.930 217 H HA 0.724 5.282 4.556 0.003 0.000 0.371 217 H C -1.482 173.756 175.328 -0.149 0.000 1.169 217 H CA -0.948 55.041 56.048 -0.099 0.000 1.157 217 H CB 2.263 32.010 29.762 -0.026 0.000 1.789 217 H HN 0.012 nan 8.280 nan 0.000 0.547 218 V N 2.962 122.837 119.914 -0.065 0.000 2.462 218 V HA 0.475 4.597 4.120 0.004 0.000 0.288 218 V C -0.592 175.356 176.094 -0.244 0.000 1.020 218 V CA -0.733 61.465 62.300 -0.172 0.000 0.857 218 V CB 1.275 32.984 31.823 -0.190 0.000 1.013 218 V HN 0.692 nan 8.190 nan 0.000 0.431 219 V N 1.142 120.924 119.914 -0.220 0.000 3.102 219 V HA 0.804 4.926 4.120 0.004 0.000 0.312 219 V C -1.225 174.779 176.094 -0.151 0.000 1.135 219 V CA -0.849 61.295 62.300 -0.260 0.000 1.022 219 V CB 2.574 34.358 31.823 -0.065 0.000 1.056 219 V HN 0.394 nan 8.190 nan 0.000 0.436 220 F N 1.073 120.940 119.950 -0.138 0.000 2.450 220 F HA 0.575 5.104 4.527 0.004 0.000 0.332 220 F C 1.152 176.847 175.800 -0.176 0.000 1.093 220 F CA -0.915 56.974 58.000 -0.186 0.000 1.003 220 F CB 0.668 39.559 39.000 -0.181 0.000 1.151 220 F HN 0.928 nan 8.300 nan 0.000 0.474 221 N N 1.475 120.164 118.700 -0.018 0.000 2.721 221 N HA -0.236 4.507 4.740 0.004 0.000 0.249 221 N C 1.033 176.532 175.510 -0.019 0.000 1.072 221 N CA 0.570 53.575 53.050 -0.075 0.000 0.710 221 N CB -0.670 37.763 38.487 -0.090 0.000 0.993 221 N HN 1.180 nan 8.380 nan 0.000 0.547 222 G N -1.934 106.871 108.800 0.009 0.000 2.184 222 G HA2 -0.080 3.882 3.960 0.004 0.000 0.264 222 G HA3 -0.080 3.882 3.960 0.004 0.000 0.264 222 G C 0.014 174.974 174.900 0.099 0.000 0.975 222 G CA 0.789 45.943 45.100 0.090 0.000 0.642 222 G HN 1.341 nan 8.290 nan 0.000 0.536 223 A N -1.669 121.172 122.820 0.036 0.000 2.597 223 A HA 0.745 5.067 4.320 0.004 0.000 0.292 223 A C -0.241 177.320 177.584 -0.039 0.000 1.057 223 A CA 0.081 52.116 52.037 -0.004 0.000 0.674 223 A CB 0.980 19.960 19.000 -0.034 0.000 1.278 223 A HN 1.418 nan 8.150 nan 0.000 0.416 224 V N 1.450 121.337 119.914 -0.044 0.000 2.599 224 V HA 0.408 4.530 4.120 0.004 0.000 0.300 224 V C 1.703 177.748 176.094 -0.083 0.000 1.034 224 V CA 1.968 64.221 62.300 -0.078 0.000 1.115 224 V CB 0.533 32.329 31.823 -0.045 0.000 0.934 224 V HN 2.481 nan 8.190 nan 0.000 0.485 225 G N 3.997 112.726 108.800 -0.118 0.000 2.168 225 G HA2 -0.276 3.686 3.960 0.004 0.000 0.263 225 G HA3 -0.276 3.686 3.960 0.004 0.000 0.263 225 G C 1.018 175.866 174.900 -0.086 0.000 0.977 225 G CA 0.583 45.617 45.100 -0.111 0.000 0.659 225 G HN 1.410 nan 8.290 nan 0.000 0.533 226 A N -0.613 122.166 122.820 -0.067 0.000 2.076 226 A HA 0.327 4.649 4.320 0.004 0.000 0.220 226 A C 1.883 179.426 177.584 -0.068 0.000 1.160 226 A CA 1.629 53.636 52.037 -0.050 0.000 0.653 226 A CB -0.125 18.854 19.000 -0.034 0.000 0.801 226 A HN 0.958 nan 8.150 nan 0.000 0.455 227 L N 0.469 121.641 121.223 -0.086 0.000 3.141 227 L HA 0.198 4.540 4.340 0.004 0.000 0.267 227 L C 0.426 177.198 176.870 -0.163 0.000 1.281 227 L CA 0.015 54.772 54.840 -0.138 0.000 1.037 227 L CB 0.049 42.015 42.059 -0.155 0.000 1.407 227 L HN 0.429 nan 8.230 nan 0.000 0.566 228 T N -4.310 110.150 114.554 -0.158 0.000 2.883 228 T HA 0.805 5.157 4.350 0.004 0.000 0.284 228 T C 0.785 175.472 174.700 -0.023 0.000 1.041 228 T CA 0.053 62.031 62.100 -0.204 0.000 1.007 228 T CB 2.387 71.001 68.868 -0.422 0.000 1.220 228 T HN 0.248 nan 8.240 nan 0.000 0.552 229 G N 1.125 109.992 108.800 0.113 0.000 2.622 229 G HA2 -0.295 3.667 3.960 0.004 0.000 0.307 229 G HA3 -0.295 3.667 3.960 0.004 0.000 0.307 229 G C 0.345 175.286 174.900 0.069 0.000 1.226 229 G CA 0.626 45.786 45.100 0.100 0.000 0.997 229 G HN 0.829 nan 8.290 nan 0.000 0.551 230 D N 1.276 121.702 120.400 0.043 0.000 2.378 230 D HA 0.064 4.707 4.640 0.004 0.000 0.227 230 D C 1.791 178.111 176.300 0.033 0.000 1.012 230 D CA 0.921 54.944 54.000 0.039 0.000 0.905 230 D CB 0.071 40.891 40.800 0.033 0.000 0.895 230 D HN 0.531 nan 8.370 nan 0.000 0.532 231 K N 0.177 120.584 120.400 0.013 0.000 2.455 231 K HA 0.328 4.650 4.320 0.004 0.000 0.206 231 K C 0.296 176.850 176.600 -0.077 0.000 1.027 231 K CA -0.305 55.977 56.287 -0.007 0.000 1.113 231 K CB 1.470 33.961 32.500 -0.015 0.000 0.850 231 K HN -0.075 nan 8.250 nan 0.000 0.503 232 A N 1.292 124.079 122.820 -0.055 0.000 2.445 232 A HA 0.271 4.593 4.320 0.004 0.000 0.242 232 A C 0.268 177.694 177.584 -0.264 0.000 1.075 232 A CA -0.121 51.842 52.037 -0.122 0.000 0.777 232 A CB 0.136 19.149 19.000 0.022 0.000 1.013 232 A HN 0.226 nan 8.150 nan 0.000 0.493 233 M N 1.180 120.416 119.600 -0.608 0.000 2.228 233 M HA 0.366 4.848 4.480 0.004 0.000 0.326 233 M C 0.761 176.823 176.300 -0.397 0.000 1.122 233 M CA 0.242 55.006 55.300 -0.894 0.000 1.161 233 M CB 1.070 32.453 32.600 -2.028 0.000 1.437 233 M HN 0.885 nan 8.290 nan 0.000 0.465 234 T N -0.875 113.660 114.554 -0.032 0.000 2.916 234 T HA 0.960 5.312 4.350 0.004 0.000 0.292 234 T C -0.868 173.959 174.700 0.212 0.000 1.064 234 T CA -0.818 61.360 62.100 0.130 0.000 1.011 234 T CB 2.083 71.026 68.868 0.126 0.000 1.152 234 T HN 0.912 nan 8.240 nan 0.000 0.510 235 A N 0.206 123.032 122.820 0.011 0.000 2.511 235 A HA 0.950 5.272 4.320 0.004 0.000 0.293 235 A C -1.308 176.187 177.584 -0.148 0.000 1.098 235 A CA -0.663 51.307 52.037 -0.112 0.000 0.643 235 A CB 0.707 19.427 19.000 -0.466 0.000 1.302 235 A HN 1.881 nan 8.150 nan 0.000 0.446 236 A N -0.470 122.291 122.820 -0.099 0.000 2.454 236 A HA 0.718 5.040 4.320 0.004 0.000 0.302 236 A C -0.497 177.094 177.584 0.012 0.000 1.079 236 A CA -0.488 51.531 52.037 -0.031 0.000 0.731 236 A CB 1.047 20.057 19.000 0.017 0.000 1.299 236 A HN 1.726 nan 8.150 nan 0.000 0.413 237 V N 1.432 121.380 119.914 0.056 0.000 2.617 237 V HA 0.370 4.492 4.120 0.004 0.000 0.304 237 V C 1.606 177.741 176.094 0.069 0.000 1.040 237 V CA 2.337 64.695 62.300 0.097 0.000 1.149 237 V CB 0.335 32.211 31.823 0.087 0.000 0.914 237 V HN 2.171 nan 8.190 nan 0.000 0.487 238 G N 3.664 112.503 108.800 0.065 0.000 2.234 238 G HA2 -0.226 3.736 3.960 0.004 0.000 0.235 238 G HA3 -0.226 3.736 3.960 0.004 0.000 0.235 238 G C 0.212 175.135 174.900 0.037 0.000 0.997 238 G CA 0.247 45.368 45.100 0.035 0.000 0.623 238 G HN 0.703 nan 8.290 nan 0.000 0.514 239 E N 1.058 121.298 120.200 0.066 0.000 2.331 239 E HA 0.510 4.863 4.350 0.004 0.000 0.272 239 E C 0.063 176.693 176.600 0.049 0.000 1.036 239 E CA -0.372 56.067 56.400 0.065 0.000 0.864 239 E CB 0.374 30.118 29.700 0.075 0.000 1.035 239 E HN 0.317 nan 8.360 nan 0.000 0.408 240 K N 2.425 122.818 120.400 -0.012 0.000 2.213 240 K HA 0.377 4.699 4.320 0.004 0.000 0.270 240 K C -1.196 175.272 176.600 -0.221 0.000 1.002 240 K CA -0.648 55.526 56.287 -0.188 0.000 0.868 240 K CB 1.755 34.182 32.500 -0.121 0.000 1.093 240 K HN 0.181 nan 8.250 nan 0.000 0.454 241 V N 4.040 123.762 119.914 -0.320 0.000 2.604 241 V HA 0.348 4.470 4.120 0.004 0.000 0.305 241 V C -0.958 174.966 176.094 -0.285 0.000 1.043 241 V CA -1.058 61.148 62.300 -0.157 0.000 0.888 241 V CB 1.714 33.633 31.823 0.160 0.000 0.995 241 V HN 0.558 nan 8.190 nan 0.000 0.429 242 L N 5.927 127.000 121.223 -0.250 0.000 2.296 242 L HA 0.649 4.992 4.340 0.004 0.000 0.286 242 L C -0.636 176.212 176.870 -0.036 0.000 1.023 242 L CA 0.179 54.918 54.840 -0.167 0.000 0.812 242 L CB 1.078 42.877 42.059 -0.434 0.000 1.223 242 L HN 0.561 nan 8.230 nan 0.000 0.421 243 I N 6.098 126.731 120.570 0.105 0.000 2.359 243 I HA 0.318 4.490 4.170 0.004 0.000 0.284 243 I C -0.623 175.626 176.117 0.220 0.000 1.018 243 I CA -0.768 60.628 61.300 0.159 0.000 1.173 243 I CB 1.601 39.696 38.000 0.157 0.000 1.326 243 I HN 0.235 nan 8.210 nan 0.000 0.462 244 V N 5.867 125.893 119.914 0.186 0.000 2.498 244 V HA 0.245 4.367 4.120 0.004 0.000 0.279 244 V C -0.395 175.903 176.094 0.340 0.000 1.048 244 V CA -0.328 62.111 62.300 0.231 0.000 0.967 244 V CB 1.130 33.022 31.823 0.116 0.000 0.988 244 V HN 0.632 nan 8.190 nan 0.000 0.473 245 H N 2.641 121.863 119.070 0.253 0.000 2.679 245 H HA 0.691 5.249 4.556 0.003 0.000 0.360 245 H C -0.298 175.138 175.328 0.180 0.000 1.105 245 H CA -0.161 56.015 56.048 0.213 0.000 1.196 245 H CB 1.683 31.594 29.762 0.248 0.000 1.636 245 H HN 0.801 nan 8.280 nan 0.000 0.531 246 S N 4.424 120.314 115.700 0.316 0.000 2.595 246 S HA 0.468 4.940 4.470 0.004 0.000 0.281 246 S C -1.340 173.360 174.600 0.165 0.000 1.117 246 S CA -0.945 57.392 58.200 0.229 0.000 0.873 246 S CB 2.501 65.816 63.200 0.193 0.000 1.108 246 S HN 0.600 nan 8.310 nan 0.000 0.477 247 Q N 0.563 120.414 119.800 0.085 0.000 2.406 247 Q HA 0.473 4.815 4.340 0.004 0.000 0.244 247 Q C 0.097 176.090 176.000 -0.013 0.000 0.884 247 Q CA -0.249 55.571 55.803 0.029 0.000 0.813 247 Q CB 1.560 30.317 28.738 0.031 0.000 1.368 247 Q HN 0.992 nan 8.270 nan 0.000 0.439 248 A N 3.022 125.811 122.820 -0.052 0.000 2.168 248 A HA -0.053 4.269 4.320 0.004 0.000 0.215 248 A C 1.199 178.717 177.584 -0.109 0.000 1.152 248 A CA 1.712 53.690 52.037 -0.098 0.000 0.716 248 A CB 0.130 19.038 19.000 -0.153 0.000 0.794 248 A HN 0.621 nan 8.150 nan 0.000 0.465 249 N N -1.997 116.666 118.700 -0.061 0.000 2.166 249 N HA 0.134 4.876 4.740 0.004 0.000 0.222 249 N C 0.127 175.642 175.510 0.009 0.000 1.282 249 N CA -0.026 53.004 53.050 -0.034 0.000 0.890 249 N CB 0.547 39.024 38.487 -0.018 0.000 1.114 249 N HN 0.348 nan 8.380 nan 0.000 0.494 250 R N 0.182 120.685 120.500 0.006 0.000 2.668 250 R HA 0.268 4.610 4.340 0.004 0.000 0.272 250 R C -1.447 174.840 176.300 -0.023 0.000 1.019 250 R CA -0.621 55.491 56.100 0.020 0.000 0.894 250 R CB 0.928 31.260 30.300 0.053 0.000 1.228 250 R HN 0.002 nan 8.270 nan 0.000 0.460 251 D N 1.163 121.550 120.400 -0.021 0.000 2.419 251 D HA 0.105 4.747 4.640 0.004 0.000 0.236 251 D C -0.185 176.032 176.300 -0.140 0.000 1.165 251 D CA 0.845 54.764 54.000 -0.135 0.000 0.882 251 D CB 1.346 42.179 40.800 0.056 0.000 1.201 251 D HN 0.442 nan 8.370 nan 0.000 0.443 252 T N -0.440 113.930 114.554 -0.308 0.000 2.843 252 T HA 0.577 4.929 4.350 0.004 0.000 0.302 252 T C -1.540 172.988 174.700 -0.286 0.000 1.232 252 T CA -1.002 60.975 62.100 -0.206 0.000 1.009 252 T CB 1.041 69.824 68.868 -0.142 0.000 1.254 252 T HN 0.521 nan 8.240 nan 0.000 0.504 253 R N 2.067 122.448 120.500 -0.199 0.000 2.734 253 R HA 0.406 4.748 4.340 0.004 0.000 0.268 253 R C -3.246 172.802 176.300 -0.421 0.000 1.785 253 R CA -1.779 54.213 56.100 -0.179 0.000 1.461 253 R CB 0.791 31.123 30.300 0.054 0.000 1.308 253 R HN 0.315 nan 8.270 nan 0.000 0.586 254 P HA 0.070 nan 4.420 nan 0.000 0.269 254 P C -0.882 175.551 177.300 -1.445 0.000 1.209 254 P CA -0.163 62.245 63.100 -1.153 0.000 0.776 254 P CB 0.592 31.544 31.700 -1.247 0.000 0.876 255 N N 2.267 120.323 118.700 -1.074 0.000 2.452 255 N HA 0.187 4.929 4.740 0.004 0.000 0.277 255 N C -2.072 173.260 175.510 -0.297 0.000 1.078 255 N CA -0.532 52.100 53.050 -0.697 0.000 0.947 255 N CB 0.978 39.333 38.487 -0.220 0.000 1.655 255 N HN 0.141 nan 8.380 nan 0.000 0.490 256 L N 5.195 126.415 121.223 -0.006 0.000 2.282 256 L HA 0.555 4.897 4.340 0.004 0.000 0.287 256 L C -0.406 176.546 176.870 0.138 0.000 1.075 256 L CA -0.345 54.623 54.840 0.213 0.000 0.839 256 L CB -0.209 41.935 42.059 0.142 0.000 1.219 256 L HN 0.492 nan 8.230 nan 0.000 0.434 257 I N 6.466 127.159 120.570 0.206 0.000 2.578 257 I HA 0.260 4.432 4.170 0.004 0.000 0.286 257 I C 1.399 177.615 176.117 0.165 0.000 1.126 257 I CA 0.999 62.396 61.300 0.162 0.000 1.380 257 I CB -0.006 38.100 38.000 0.177 0.000 1.408 257 I HN 0.905 nan 8.210 nan 0.000 0.532 258 G N 4.013 112.836 108.800 0.039 0.000 2.218 258 G HA2 -0.145 3.817 3.960 0.004 0.000 0.216 258 G HA3 -0.145 3.817 3.960 0.004 0.000 0.216 258 G C 0.293 175.243 174.900 0.084 0.000 0.994 258 G CA -0.270 44.804 45.100 -0.043 0.000 0.637 258 G HN 0.930 nan 8.290 nan 0.000 0.505 259 G N -1.180 107.610 108.800 -0.016 0.000 3.252 259 G HA2 0.773 4.735 3.960 0.004 0.000 0.181 259 G HA3 0.773 4.735 3.960 0.004 0.000 0.181 259 G C -0.720 173.592 174.900 -0.979 0.000 1.187 259 G CA -0.013 44.820 45.100 -0.445 0.000 0.886 259 G HN 0.703 nan 8.290 nan 0.000 0.615 260 H N -2.662 115.935 119.070 -0.788 0.000 2.918 260 H HA 0.543 5.101 4.556 0.003 0.000 0.303 260 H C -0.255 174.867 175.328 -0.343 0.000 1.380 260 H CA -0.306 55.556 56.048 -0.310 0.000 1.134 260 H CB 1.538 31.246 29.762 -0.091 0.000 1.842 260 H HN 0.798 nan 8.280 nan 0.000 0.533 261 G N 0.201 109.014 108.800 0.022 0.000 2.800 261 G HA2 0.166 4.128 3.960 0.004 0.000 0.340 261 G HA3 0.166 4.128 3.960 0.004 0.000 0.340 261 G C -0.304 174.490 174.900 -0.177 0.000 1.089 261 G CA -0.398 44.509 45.100 -0.322 0.000 1.144 261 G HN 0.558 nan 8.290 nan 0.000 0.461 262 D N 1.066 121.464 120.400 -0.003 0.000 2.123 262 D HA -0.072 4.570 4.640 0.004 0.000 0.196 262 D C -0.131 175.753 176.300 -0.694 0.000 0.992 262 D CA 1.632 55.487 54.000 -0.241 0.000 0.833 262 D CB 0.087 40.849 40.800 -0.063 0.000 0.954 262 D HN 0.511 nan 8.370 nan 0.000 0.455 263 Y N -1.050 119.142 120.300 -0.180 0.000 2.386 263 Y HA 0.454 5.006 4.550 0.003 0.000 0.334 263 Y C -0.585 174.990 175.900 -0.541 0.000 1.002 263 Y CA -0.912 56.923 58.100 -0.442 0.000 1.068 263 Y CB 2.219 40.307 38.460 -0.621 0.000 1.203 263 Y HN -0.420 nan 8.280 nan 0.000 0.443 264 V N 2.714 122.336 119.914 -0.486 0.000 2.525 264 V HA 0.241 4.363 4.120 0.004 0.000 0.299 264 V C -0.993 174.909 176.094 -0.319 0.000 1.034 264 V CA -1.085 60.950 62.300 -0.443 0.000 0.863 264 V CB 1.666 33.108 31.823 -0.635 0.000 0.999 264 V HN 0.780 nan 8.190 nan 0.000 0.423 265 W N 4.056 125.356 121.300 0.000 0.000 2.085 265 W HA 0.342 5.004 4.660 0.003 0.000 0.392 265 W C 1.143 177.660 176.519 -0.003 0.000 0.862 265 W CA -0.259 57.111 57.345 0.042 0.000 1.542 265 W CB 0.774 30.309 29.460 0.125 0.000 1.672 265 W HN 0.845 nan 8.180 nan 0.000 0.309 266 A N 1.788 124.686 122.820 0.131 0.000 1.940 266 A HA -0.234 4.088 4.320 0.004 0.000 0.219 266 A C 2.104 179.768 177.584 0.134 0.000 1.176 266 A CA 2.492 54.618 52.037 0.149 0.000 0.631 266 A CB -0.619 18.479 19.000 0.162 0.000 0.814 266 A HN 0.476 nan 8.150 nan 0.000 0.446 267 T N -4.652 109.966 114.554 0.106 0.000 3.113 267 T HA 0.373 4.725 4.350 0.004 0.000 0.256 267 T C 1.474 176.144 174.700 -0.051 0.000 1.131 267 T CA 1.107 63.231 62.100 0.041 0.000 1.074 267 T CB -0.045 68.845 68.868 0.036 0.000 0.944 267 T HN 1.734 nan 8.240 nan 0.000 0.516 268 G N 1.467 110.251 108.800 -0.027 0.000 2.179 268 G HA2 -0.216 3.746 3.960 0.004 0.000 0.260 268 G HA3 -0.216 3.746 3.960 0.004 0.000 0.260 268 G C -0.079 174.496 174.900 -0.542 0.000 0.977 268 G CA 0.088 45.056 45.100 -0.220 0.000 0.641 268 G HN 0.606 nan 8.290 nan 0.000 0.533 269 K N 0.188 120.381 120.400 -0.345 0.000 2.265 269 K HA 0.548 4.870 4.320 0.004 0.000 0.267 269 K C 0.816 177.313 176.600 -0.171 0.000 0.994 269 K CA -1.153 54.893 56.287 -0.401 0.000 0.860 269 K CB 0.674 33.053 32.500 -0.203 0.000 1.099 269 K HN 0.158 nan 8.250 nan 0.000 0.448 270 F N 0.704 120.573 119.950 -0.135 0.000 2.333 270 F HA -0.149 4.381 4.527 0.004 0.000 0.300 270 F C 1.455 177.305 175.800 0.084 0.000 1.083 270 F CA 0.392 58.300 58.000 -0.153 0.000 1.395 270 F CB 0.098 38.934 39.000 -0.273 0.000 1.056 270 F HN 0.441 nan 8.300 nan 0.000 0.529 271 N N -0.404 118.428 118.700 0.220 0.000 2.467 271 N HA -0.015 4.727 4.740 0.004 0.000 0.184 271 N C 0.100 175.714 175.510 0.173 0.000 1.106 271 N CA 0.555 53.713 53.050 0.180 0.000 0.892 271 N CB -0.098 38.463 38.487 0.124 0.000 0.969 271 N HN 0.005 nan 8.380 nan 0.000 0.454 272 T N 3.025 117.702 114.554 0.205 0.000 2.744 272 T HA 0.310 4.662 4.350 0.004 0.000 0.291 272 T C -2.490 172.361 174.700 0.251 0.000 0.957 272 T CA -1.320 60.887 62.100 0.178 0.000 1.002 272 T CB 1.856 70.809 68.868 0.143 0.000 0.919 272 T HN -0.044 nan 8.240 nan 0.000 0.468 273 P HA 0.126 nan 4.420 nan 0.000 0.265 273 P C -2.322 174.984 177.300 0.011 0.000 1.187 273 P CA -1.036 62.135 63.100 0.117 0.000 0.766 273 P CB -0.227 31.509 31.700 0.061 0.000 0.820 274 P HA 0.125 nan 4.420 nan 0.000 0.275 274 P C -0.584 176.562 177.300 -0.257 0.000 1.228 274 P CA -0.030 62.783 63.100 -0.480 0.000 0.786 274 P CB 0.796 31.786 31.700 -1.184 0.000 0.927 275 D N 0.270 120.539 120.400 -0.220 0.000 2.360 275 D HA 0.271 4.914 4.640 0.004 0.000 0.242 275 D C 0.260 176.426 176.300 -0.223 0.000 1.184 275 D CA 0.073 53.981 54.000 -0.153 0.000 0.930 275 D CB 0.964 41.709 40.800 -0.092 0.000 1.161 275 D HN 0.215 nan 8.370 nan 0.000 0.447 276 V N -2.682 117.112 119.914 -0.200 0.000 3.102 276 V HA 0.433 4.555 4.120 0.004 0.000 0.312 276 V C -0.425 175.537 176.094 -0.221 0.000 1.135 276 V CA -0.965 61.159 62.300 -0.294 0.000 1.022 276 V CB 2.063 33.688 31.823 -0.329 0.000 1.056 276 V HN 0.497 nan 8.190 nan 0.000 0.436 277 D N -0.022 120.223 120.400 -0.258 0.000 2.882 277 D HA -0.146 4.496 4.640 0.004 0.000 0.229 277 D C 0.325 176.588 176.300 -0.061 0.000 1.167 277 D CA 1.150 55.040 54.000 -0.182 0.000 0.759 277 D CB -0.690 39.999 40.800 -0.184 0.000 1.088 277 D HN 0.807 nan 8.370 nan 0.000 0.425 278 Q N 0.097 119.881 119.800 -0.027 0.000 2.364 278 Q HA 0.074 4.416 4.340 0.004 0.000 0.267 278 Q C 1.783 177.949 176.000 0.277 0.000 0.999 278 Q CA 0.465 56.339 55.803 0.119 0.000 0.886 278 Q CB 0.806 29.624 28.738 0.132 0.000 1.243 278 Q HN 0.612 nan 8.270 nan 0.000 0.415 279 E N 0.711 121.059 120.200 0.247 0.000 2.110 279 E HA 0.066 4.418 4.350 0.004 0.000 0.193 279 E C -0.277 176.421 176.600 0.163 0.000 0.950 279 E CA 0.437 56.956 56.400 0.199 0.000 0.840 279 E CB 0.369 30.121 29.700 0.086 0.000 0.809 279 E HN 0.359 nan 8.360 nan 0.000 0.465 280 T N 1.409 116.035 114.554 0.121 0.000 2.928 280 T HA 0.389 4.741 4.350 0.004 0.000 0.296 280 T C -1.391 173.407 174.700 0.163 0.000 1.000 280 T CA -0.867 61.196 62.100 -0.061 0.000 0.989 280 T CB 0.770 69.535 68.868 -0.172 0.000 1.005 280 T HN 0.333 nan 8.240 nan 0.000 0.442 281 W N 2.379 123.692 121.300 0.022 0.000 2.481 281 W HA 0.861 5.523 4.660 0.003 0.000 0.369 281 W C -1.087 175.505 176.519 0.120 0.000 1.235 281 W CA -1.420 55.962 57.345 0.061 0.000 1.344 281 W CB 0.574 30.064 29.460 0.050 0.000 1.360 281 W HN 0.487 nan 8.180 nan 0.000 0.658 282 F N 1.936 122.002 119.950 0.193 0.000 2.529 282 F HA 0.630 5.159 4.527 0.003 0.000 0.320 282 F C -1.086 174.772 175.800 0.097 0.000 1.118 282 F CA -1.803 56.237 58.000 0.066 0.000 0.915 282 F CB 1.009 40.036 39.000 0.046 0.000 1.161 282 F HN 0.246 nan 8.300 nan 0.000 0.445 283 I N 8.353 128.552 120.570 -0.618 0.000 2.439 283 I HA 0.328 4.500 4.170 0.004 0.000 0.283 283 I C -2.336 173.369 176.117 -0.688 0.000 1.023 283 I CA -2.088 58.967 61.300 -0.410 0.000 1.100 283 I CB 1.983 39.877 38.000 -0.177 0.000 1.238 283 I HN 0.375 nan 8.210 nan 0.000 0.445 284 P HA 0.077 nan 4.420 nan 0.000 0.272 284 P C 0.214 177.437 177.300 -0.129 0.000 1.223 284 P CA -0.037 62.898 63.100 -0.276 0.000 0.784 284 P CB 0.780 32.491 31.700 0.019 0.000 0.923 285 G N 0.439 109.199 108.800 -0.067 0.000 2.353 285 G HA2 0.303 4.265 3.960 0.004 0.000 0.239 285 G HA3 0.303 4.265 3.960 0.004 0.000 0.239 285 G C 0.997 175.912 174.900 0.026 0.000 1.295 285 G CA 0.317 45.406 45.100 -0.019 0.000 0.884 285 G HN 0.902 nan 8.290 nan 0.000 0.537 286 G N -0.325 108.501 108.800 0.043 0.000 2.134 286 G HA2 0.301 4.263 3.960 0.004 0.000 0.209 286 G HA3 0.301 4.263 3.960 0.004 0.000 0.209 286 G C 0.289 175.315 174.900 0.209 0.000 0.993 286 G CA 0.662 45.854 45.100 0.152 0.000 0.669 286 G HN 2.112 nan 8.290 nan 0.000 0.519 287 A N -1.315 121.563 122.820 0.097 0.000 2.583 287 A HA 1.124 5.446 4.320 0.004 0.000 0.289 287 A C -0.173 177.437 177.584 0.042 0.000 1.151 287 A CA 0.147 52.236 52.037 0.087 0.000 0.695 287 A CB 1.083 20.109 19.000 0.044 0.000 1.290 287 A HN 2.104 nan 8.150 nan 0.000 0.419 288 A N -0.818 122.011 122.820 0.014 0.000 2.423 288 A HA 0.961 5.283 4.320 0.004 0.000 0.304 288 A C 0.036 177.630 177.584 0.016 0.000 1.104 288 A CA -0.138 51.920 52.037 0.035 0.000 0.757 288 A CB 1.641 20.642 19.000 0.001 0.000 1.313 288 A HN 2.301 nan 8.150 nan 0.000 0.423 289 G N -1.228 107.638 108.800 0.111 0.000 2.694 289 G HA2 0.818 4.780 3.960 0.004 0.000 0.290 289 G HA3 0.818 4.780 3.960 0.004 0.000 0.290 289 G C -0.983 174.052 174.900 0.225 0.000 1.386 289 G CA 0.006 45.195 45.100 0.147 0.000 0.872 289 G HN 1.809 nan 8.290 nan 0.000 0.475 290 A N -0.907 122.079 122.820 0.276 0.000 2.455 290 A HA 0.943 5.265 4.320 0.004 0.000 0.300 290 A C -0.413 177.385 177.584 0.358 0.000 1.040 290 A CA -0.039 52.206 52.037 0.346 0.000 0.697 290 A CB 1.688 20.904 19.000 0.359 0.000 1.265 290 A HN 2.180 nan 8.150 nan 0.000 0.407 291 A N 1.188 124.159 122.820 0.252 0.000 2.356 291 A HA 0.761 5.084 4.320 0.004 0.000 0.310 291 A C -1.327 176.400 177.584 0.238 0.000 1.075 291 A CA -0.378 51.676 52.037 0.028 0.000 0.746 291 A CB 0.748 19.558 19.000 -0.316 0.000 1.221 291 A HN 1.378 nan 8.150 nan 0.000 0.443 292 F N 2.602 122.623 119.950 0.118 0.000 2.444 292 F HA 0.690 5.219 4.527 0.003 0.000 0.342 292 F C -1.176 174.733 175.800 0.182 0.000 1.121 292 F CA -0.537 57.590 58.000 0.213 0.000 0.997 292 F CB 1.295 40.490 39.000 0.324 0.000 1.130 292 F HN 0.592 nan 8.300 nan 0.000 0.454 293 Y N 3.449 123.644 120.300 -0.174 0.000 2.470 293 Y HA 0.456 5.008 4.550 0.004 0.000 0.341 293 Y C -1.102 174.606 175.900 -0.319 0.000 1.021 293 Y CA -1.044 56.931 58.100 -0.209 0.000 1.025 293 Y CB 2.027 40.234 38.460 -0.422 0.000 1.266 293 Y HN 0.519 nan 8.280 nan 0.000 0.448 294 T N 7.066 121.108 114.554 -0.854 0.000 2.770 294 T HA 0.387 4.739 4.350 0.004 0.000 0.297 294 T C -0.685 173.402 174.700 -1.021 0.000 0.997 294 T CA -0.269 61.461 62.100 -0.617 0.000 0.949 294 T CB -0.326 68.402 68.868 -0.234 0.000 0.941 294 T HN 0.356 nan 8.240 nan 0.000 0.457 295 F N 2.372 121.983 119.950 -0.565 0.000 2.529 295 F HA 0.130 4.659 4.527 0.003 0.000 0.365 295 F C 1.789 177.482 175.800 -0.178 0.000 1.102 295 F CA 0.226 58.018 58.000 -0.346 0.000 1.271 295 F CB 0.758 39.664 39.000 -0.156 0.000 1.120 295 F HN 0.603 nan 8.300 nan 0.000 0.579 296 Q N 0.822 120.683 119.800 0.102 0.000 2.245 296 Q HA 0.166 4.508 4.340 0.004 0.000 0.236 296 Q C -0.313 175.731 176.000 0.074 0.000 0.842 296 Q CA 0.075 55.913 55.803 0.059 0.000 0.945 296 Q CB 0.982 29.730 28.738 0.017 0.000 1.122 296 Q HN 0.555 nan 8.270 nan 0.000 0.506 297 Q N 0.977 120.914 119.800 0.229 0.000 2.372 297 Q HA 0.432 4.775 4.340 0.004 0.000 0.273 297 Q C -2.608 173.618 176.000 0.377 0.000 1.078 297 Q CA -1.886 54.006 55.803 0.148 0.000 0.806 297 Q CB 2.676 31.405 28.738 -0.015 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.569 nan 4.420 nan 0.000 0.278 298 P C -0.052 177.476 177.300 0.381 0.000 1.266 298 P CA 0.182 63.482 63.100 0.333 0.000 0.807 298 P CB 1.384 33.243 31.700 0.266 0.000 1.094 299 G N -0.213 108.763 108.800 0.293 0.000 2.373 299 G HA2 -0.064 3.898 3.960 0.004 0.000 0.634 299 G HA3 -0.064 3.898 3.960 0.004 0.000 0.634 299 G C -1.452 173.588 174.900 0.233 0.000 1.267 299 G CA -0.573 44.653 45.100 0.209 0.000 1.008 299 G HN 0.675 nan 8.290 nan 0.000 0.497 300 I N 0.273 120.908 120.570 0.109 0.000 2.396 300 I HA 0.696 4.868 4.170 0.004 0.000 0.292 300 I C -0.568 175.617 176.117 0.114 0.000 0.999 300 I CA -0.932 60.440 61.300 0.120 0.000 1.310 300 I CB 0.561 38.534 38.000 -0.044 0.000 1.404 300 I HN 0.504 nan 8.210 nan 0.000 0.496 301 Y N 5.313 125.710 120.300 0.163 0.000 2.562 301 Y HA 0.713 5.265 4.550 0.003 0.000 0.343 301 Y C 0.208 176.281 175.900 0.289 0.000 1.025 301 Y CA -0.795 57.450 58.100 0.242 0.000 1.082 301 Y CB 1.912 40.586 38.460 0.355 0.000 1.264 301 Y HN 0.564 nan 8.280 nan 0.000 0.478 302 A N 1.485 124.586 122.820 0.468 0.000 2.340 302 A HA 0.681 5.003 4.320 0.004 0.000 0.331 302 A C -2.220 175.674 177.584 0.517 0.000 1.140 302 A CA -0.622 51.719 52.037 0.507 0.000 0.801 302 A CB 0.732 19.986 19.000 0.422 0.000 1.234 302 A HN 0.692 nan 8.150 nan 0.000 0.469 303 Y N 2.079 122.594 120.300 0.358 0.000 2.329 303 Y HA 0.532 5.085 4.550 0.004 0.000 0.328 303 Y C -0.551 175.500 175.900 0.252 0.000 0.992 303 Y CA -0.691 57.584 58.100 0.291 0.000 1.151 303 Y CB 1.648 40.329 38.460 0.368 0.000 1.150 303 Y HN 0.956 nan 8.280 nan 0.000 0.450 304 V N 2.800 122.584 119.914 -0.217 0.000 3.160 304 V HA 0.606 4.728 4.120 0.004 0.000 0.310 304 V C -1.190 174.761 176.094 -0.239 0.000 1.181 304 V CA -1.155 61.056 62.300 -0.149 0.000 1.047 304 V CB 2.031 33.707 31.823 -0.245 0.000 1.068 304 V HN 0.819 nan 8.190 nan 0.000 0.441 305 N N 1.028 119.661 118.700 -0.111 0.000 2.408 305 N HA 0.163 4.905 4.740 0.004 0.000 0.257 305 N C 0.340 175.768 175.510 -0.136 0.000 1.064 305 N CA -0.011 52.968 53.050 -0.117 0.000 0.952 305 N CB 0.402 38.846 38.487 -0.072 0.000 1.093 305 N HN 0.952 nan 8.380 nan 0.000 0.490 306 H N 3.056 122.019 119.070 -0.179 0.000 2.612 306 H HA 0.005 4.563 4.556 0.003 0.000 0.285 306 H C -0.319 174.981 175.328 -0.048 0.000 1.066 306 H CA 0.203 56.189 56.048 -0.105 0.000 1.180 306 H CB -0.132 29.561 29.762 -0.115 0.000 1.312 306 H HN 0.535 nan 8.280 nan 0.000 0.606 307 N N 1.333 120.055 118.700 0.038 0.000 2.469 307 N HA -0.008 4.734 4.740 0.004 0.000 0.239 307 N C 1.063 176.560 175.510 -0.022 0.000 1.053 307 N CA -0.241 52.835 53.050 0.043 0.000 0.937 307 N CB 0.433 38.930 38.487 0.017 0.000 1.163 307 N HN 0.298 nan 8.380 nan 0.000 0.509 308 L N 3.538 124.762 121.223 0.001 0.000 2.349 308 L HA -0.138 4.204 4.340 0.004 0.000 0.220 308 L C 1.893 178.808 176.870 0.074 0.000 1.130 308 L CA 0.891 55.753 54.840 0.037 0.000 0.791 308 L CB -0.153 41.956 42.059 0.083 0.000 0.918 308 L HN 0.593 nan 8.230 nan 0.000 0.444 309 I N -0.534 120.050 120.570 0.022 0.000 2.333 309 I HA -0.200 3.972 4.170 0.004 0.000 0.246 309 I C 2.353 178.438 176.117 -0.053 0.000 1.106 309 I CA 1.088 62.392 61.300 0.008 0.000 1.411 309 I CB -0.207 37.793 38.000 -0.000 0.000 1.082 309 I HN 0.236 nan 8.210 nan 0.000 0.420 310 E N 1.089 121.238 120.200 -0.085 0.000 2.110 310 E HA -0.184 4.168 4.350 0.004 0.000 0.193 310 E C 2.304 178.753 176.600 -0.252 0.000 0.988 310 E CA 1.258 57.572 56.400 -0.144 0.000 0.804 310 E CB -0.106 29.522 29.700 -0.121 0.000 0.745 310 E HN 0.508 nan 8.360 nan 0.000 0.458 311 A N 0.390 123.019 122.820 -0.318 0.000 1.874 311 A HA -0.067 4.255 4.320 0.004 0.000 0.214 311 A C 1.669 178.805 177.584 -0.747 0.000 1.189 311 A CA 0.963 52.633 52.037 -0.612 0.000 0.615 311 A CB -0.400 18.133 19.000 -0.779 0.000 0.830 311 A HN 0.185 nan 8.150 nan 0.000 0.443 312 F N -0.925 118.946 119.950 -0.132 0.000 2.746 312 F HA 0.191 4.720 4.527 0.003 0.000 0.297 312 F C 2.261 178.006 175.800 -0.093 0.000 1.113 312 F CA 0.398 58.337 58.000 -0.103 0.000 1.367 312 F CB 0.480 39.431 39.000 -0.082 0.000 1.111 312 F HN 0.119 nan 8.300 nan 0.000 0.590 313 E N -0.379 119.827 120.200 0.009 0.000 2.290 313 E HA 0.124 4.476 4.350 0.004 0.000 0.199 313 E C 1.817 178.361 176.600 -0.093 0.000 0.912 313 E CA 0.530 56.916 56.400 -0.022 0.000 0.924 313 E CB 0.064 29.754 29.700 -0.017 0.000 0.901 313 E HN 0.234 nan 8.360 nan 0.000 0.487 314 L N -0.605 120.535 121.223 -0.137 0.000 2.477 314 L HA 0.247 4.589 4.340 0.004 0.000 0.220 314 L C 1.508 178.261 176.870 -0.196 0.000 1.106 314 L CA 1.225 55.958 54.840 -0.178 0.000 0.851 314 L CB 0.120 42.079 42.059 -0.165 0.000 0.994 314 L HN 0.310 nan 8.230 nan 0.000 0.462 315 G N -1.394 107.257 108.800 -0.249 0.000 2.211 315 G HA2 -0.165 3.797 3.960 0.004 0.000 0.201 315 G HA3 -0.165 3.797 3.960 0.004 0.000 0.201 315 G C 0.665 175.249 174.900 -0.527 0.000 0.997 315 G CA -0.083 44.837 45.100 -0.299 0.000 0.652 315 G HN 0.474 nan 8.290 nan 0.000 0.500 316 A N 0.333 122.758 122.820 -0.657 0.000 3.063 316 A HA 0.828 5.150 4.320 0.004 0.000 0.263 316 A C 0.702 177.655 177.584 -1.051 0.000 1.736 316 A CA 1.281 52.623 52.037 -1.158 0.000 1.408 316 A CB -0.768 17.770 19.000 -0.771 0.000 1.108 316 A HN 2.062 nan 8.150 nan 0.000 0.621 317 A N 0.489 122.806 122.820 -0.839 0.000 2.459 317 A HA 0.823 5.145 4.320 0.004 0.000 0.296 317 A C -0.251 177.290 177.584 -0.071 0.000 1.039 317 A CA 0.197 52.015 52.037 -0.365 0.000 0.698 317 A CB 1.073 19.724 19.000 -0.580 0.000 1.261 317 A HN 1.776 nan 8.150 nan 0.000 0.405 318 A N 1.631 124.587 122.820 0.227 0.000 2.437 318 A HA 0.931 5.253 4.320 0.004 0.000 0.292 318 A C -0.697 176.989 177.584 0.170 0.000 1.173 318 A CA -0.544 51.573 52.037 0.133 0.000 0.785 318 A CB 1.004 20.146 19.000 0.237 0.000 1.351 318 A HN 0.977 nan 8.150 nan 0.000 0.431 319 H N -1.563 117.535 119.070 0.047 0.000 2.797 319 H HA 0.656 5.214 4.556 0.004 0.000 0.372 319 H C -1.874 173.409 175.328 -0.076 0.000 1.168 319 H CA -0.466 55.640 56.048 0.097 0.000 1.163 319 H CB 2.075 31.885 29.762 0.081 0.000 1.778 319 H HN 0.483 nan 8.280 nan 0.000 0.551 320 F N 1.147 121.231 119.950 0.225 0.000 2.539 320 F HA 0.335 4.864 4.527 0.003 0.000 0.318 320 F C -0.512 175.343 175.800 0.091 0.000 1.135 320 F CA -0.763 57.275 58.000 0.062 0.000 0.915 320 F CB 1.747 40.767 39.000 0.033 0.000 1.176 320 F HN 0.189 nan 8.300 nan 0.000 0.440 321 K N 3.821 124.326 120.400 0.175 0.000 2.265 321 K HA 0.671 4.993 4.320 0.004 0.000 0.267 321 K C -1.321 175.329 176.600 0.082 0.000 0.994 321 K CA -0.710 55.659 56.287 0.137 0.000 0.860 321 K CB 2.169 34.720 32.500 0.086 0.000 1.099 321 K HN 0.295 nan 8.250 nan 0.000 0.448 322 V N 2.620 122.594 119.914 0.100 0.000 2.448 322 V HA 0.254 4.376 4.120 0.004 0.000 0.295 322 V C 0.345 176.483 176.094 0.073 0.000 1.025 322 V CA -0.908 61.390 62.300 -0.003 0.000 0.859 322 V CB 1.540 33.309 31.823 -0.091 0.000 0.988 322 V HN 0.899 nan 8.190 nan 0.000 0.431 323 T N 1.270 115.849 114.554 0.041 0.000 2.874 323 T HA 0.886 5.238 4.350 0.004 0.000 0.281 323 T C 0.307 175.055 174.700 0.080 0.000 0.994 323 T CA 0.182 62.322 62.100 0.067 0.000 1.015 323 T CB 1.708 70.607 68.868 0.051 0.000 1.028 323 T HN 1.785 nan 8.240 nan 0.000 0.523 324 G N 0.061 108.917 108.800 0.092 0.000 2.347 324 G HA2 0.187 4.149 3.960 0.004 0.000 0.341 324 G HA3 0.187 4.149 3.960 0.004 0.000 0.341 324 G C -1.470 173.505 174.900 0.125 0.000 1.287 324 G CA -0.782 44.376 45.100 0.097 0.000 0.984 324 G HN 0.984 nan 8.290 nan 0.000 0.526 325 E N -0.100 120.171 120.200 0.118 0.000 2.216 325 E HA 0.362 4.715 4.350 0.004 0.000 0.279 325 E C -0.108 176.600 176.600 0.180 0.000 0.997 325 E CA -0.940 55.547 56.400 0.145 0.000 0.817 325 E CB 0.945 30.706 29.700 0.103 0.000 1.096 325 E HN 0.572 nan 8.360 nan 0.000 0.393 326 W N 4.877 126.210 121.300 0.056 0.000 2.158 326 W HA 0.068 4.729 4.660 0.003 0.000 0.339 326 W C -0.496 176.057 176.519 0.056 0.000 1.294 326 W CA -0.080 57.301 57.345 0.059 0.000 1.231 326 W CB 0.836 30.323 29.460 0.045 0.000 1.143 326 W HN 0.499 nan 8.180 nan 0.000 0.571 327 N N 4.323 122.583 118.700 -0.733 0.000 2.621 327 N HA 0.023 4.765 4.740 0.004 0.000 0.237 327 N C 0.323 175.566 175.510 -0.445 0.000 0.997 327 N CA -0.070 52.722 53.050 -0.430 0.000 0.918 327 N CB 0.406 38.684 38.487 -0.349 0.000 1.122 327 N HN 0.388 nan 8.380 nan 0.000 0.510 328 D N 1.182 121.563 120.400 -0.032 0.000 2.310 328 D HA -0.155 4.487 4.640 0.004 0.000 0.212 328 D C 0.789 177.130 176.300 0.069 0.000 0.965 328 D CA 0.704 54.802 54.000 0.163 0.000 0.879 328 D CB 0.501 41.446 40.800 0.241 0.000 0.921 328 D HN 0.611 nan 8.370 nan 0.000 0.510 329 D N 0.903 121.302 120.400 -0.001 0.000 2.097 329 D HA -0.089 4.554 4.640 0.004 0.000 0.197 329 D C 2.310 178.603 176.300 -0.012 0.000 0.984 329 D CA 0.604 54.604 54.000 0.001 0.000 0.826 329 D CB -0.127 40.665 40.800 -0.013 0.000 0.973 329 D HN 0.169 nan 8.370 nan 0.000 0.460 330 L N -1.052 120.129 121.223 -0.069 0.000 2.056 330 L HA 0.056 4.398 4.340 0.004 0.000 0.207 330 L C 1.333 178.190 176.870 -0.021 0.000 1.078 330 L CA 0.534 55.335 54.840 -0.066 0.000 0.749 330 L CB -0.067 41.911 42.059 -0.135 0.000 0.901 330 L HN 0.162 nan 8.230 nan 0.000 0.433 331 M N -1.440 118.155 119.600 -0.009 0.000 2.414 331 M HA 0.339 4.821 4.480 0.004 0.000 0.287 331 M C -1.465 175.072 176.300 0.395 0.000 1.181 331 M CA -0.162 55.243 55.300 0.176 0.000 0.933 331 M CB 2.460 35.206 32.600 0.242 0.000 1.732 331 M HN -0.235 nan 8.290 nan 0.000 0.486 332 T N 1.401 116.138 114.554 0.305 0.000 3.012 332 T HA 0.347 4.699 4.350 0.004 0.000 0.330 332 T C -1.664 173.121 174.700 0.142 0.000 1.321 332 T CA -0.402 61.867 62.100 0.281 0.000 1.067 332 T CB 1.795 70.797 68.868 0.223 0.000 1.235 332 T HN 0.682 nan 8.240 nan 0.000 0.479 333 S N 3.227 118.970 115.700 0.072 0.000 2.411 333 S HA 0.314 4.787 4.470 0.004 0.000 0.304 333 S C 1.423 176.037 174.600 0.024 0.000 1.098 333 S CA -0.610 57.604 58.200 0.023 0.000 1.068 333 S CB -0.011 63.170 63.200 -0.033 0.000 1.032 333 S HN 0.544 nan 8.310 nan 0.000 0.511 334 V N 5.141 125.074 119.914 0.031 0.000 2.358 334 V HA 0.079 4.201 4.120 0.004 0.000 0.246 334 V C 0.635 176.737 176.094 0.013 0.000 1.047 334 V CA 1.093 63.409 62.300 0.026 0.000 1.035 334 V CB -0.376 31.464 31.823 0.028 0.000 0.658 334 V HN 0.736 nan 8.190 nan 0.000 0.452 335 L N 0.179 121.406 121.223 0.007 0.000 2.446 335 L HA 0.760 5.103 4.340 0.004 0.000 0.268 335 L C -0.064 176.801 176.870 -0.008 0.000 0.975 335 L CA -0.539 54.300 54.840 -0.001 0.000 0.848 335 L CB 0.949 43.009 42.059 0.001 0.000 1.225 335 L HN 0.037 nan 8.230 nan 0.000 0.410 336 A N 5.603 128.413 122.820 -0.017 0.000 2.425 336 A HA 0.592 4.915 4.320 0.004 0.000 0.242 336 A C -2.190 175.381 177.584 -0.021 0.000 1.077 336 A CA -0.893 51.129 52.037 -0.026 0.000 0.781 336 A CB -0.751 18.228 19.000 -0.035 0.000 1.020 336 A HN 0.680 nan 8.150 nan 0.000 0.494 337 P HA 0.077 nan 4.420 nan 0.000 0.257 337 P C -0.446 176.843 177.300 -0.019 0.000 1.162 337 P CA 0.989 64.076 63.100 -0.021 0.000 0.762 337 P CB 0.214 31.898 31.700 -0.026 0.000 0.753 338 S N 1.493 117.184 115.700 -0.015 0.000 2.550 338 S HA 0.695 5.167 4.470 0.004 0.000 0.270 338 S C 0.288 174.882 174.600 -0.010 0.000 1.145 338 S CA -0.633 57.559 58.200 -0.013 0.000 0.852 338 S CB 1.163 64.356 63.200 -0.011 0.000 1.119 338 S HN 0.536 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925