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 2hxw_1_A DATA FIRST_RESID 21 DATA SEQUENCE DVNLYGPGGP HTALKDIANK YSEKTGVKVN VNFGPQATWF EKAKKDADIL DATA SEQUENCE FGASDQSALA IASDFGKDFN VSKIKPLYFR EAIILTQKGN PLKIKGLKDL DATA SEQUENCE ANKKVRIVVP EGAGKSNTSG TGVWEDXIGR TQDIKTIQNF RNNIVAFVPN DATA SEQUENCE SGSAXXLFAQ DQADAWITWI DWSKSNPDIG TAVAIEKDLV VYRTFNVIAK DATA SEQUENCE EGASKETQDF IAYLSSKEAK EIFKKYGWRE H 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.281 176.300 -0.031 0.000 2.045 21 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 21 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 22 V N 1.716 121.586 119.914 -0.073 0.000 2.350 22 V HA 0.423 4.511 4.120 -0.053 0.000 0.276 22 V C -0.201 175.823 176.094 -0.117 0.000 1.028 22 V CA -0.569 61.678 62.300 -0.088 0.000 0.860 22 V CB 0.769 32.498 31.823 -0.157 0.000 0.990 22 V HN 0.377 nan 8.190 nan 0.000 0.453 23 N N 5.012 123.686 118.700 -0.042 0.000 2.444 23 N HA 0.617 5.325 4.740 -0.053 0.000 0.262 23 N C -1.140 174.345 175.510 -0.041 0.000 0.974 23 N CA -0.612 52.397 53.050 -0.068 0.000 0.933 23 N CB 1.568 40.082 38.487 0.046 0.000 1.137 23 N HN 0.448 nan 8.380 nan 0.000 0.498 24 L N 2.830 123.963 121.223 -0.150 0.000 2.322 24 L HA 0.500 4.808 4.340 -0.053 0.000 0.279 24 L C -0.928 175.765 176.870 -0.294 0.000 1.036 24 L CA -0.517 54.319 54.840 -0.008 0.000 0.807 24 L CB 0.545 42.700 42.059 0.161 0.000 1.226 24 L HN 0.474 nan 8.230 nan 0.000 0.433 25 Y N 0.679 120.856 120.300 -0.206 0.000 2.477 25 Y HA 0.829 5.354 4.550 -0.042 0.000 0.347 25 Y C 0.540 175.640 175.900 -1.334 0.000 0.981 25 Y CA -0.589 57.007 58.100 -0.840 0.000 1.033 25 Y CB 2.561 40.282 38.460 -1.232 0.000 1.245 25 Y HN 0.657 nan 8.280 nan 0.000 0.455 26 G N 1.654 109.556 108.800 -1.496 0.000 2.321 26 G HA2 0.362 4.290 3.960 -0.053 0.000 0.296 26 G HA3 0.362 4.290 3.960 -0.053 0.000 0.296 26 G C -3.438 171.261 174.900 -0.335 0.000 1.287 26 G CA -1.167 43.103 45.100 -1.384 0.000 0.846 26 G HN 0.239 nan 8.290 nan 0.000 0.508 27 P HA 0.350 nan 4.420 nan 0.000 0.272 27 P C 0.730 178.347 177.300 0.529 0.000 1.223 27 P CA 0.329 63.658 63.100 0.382 0.000 0.784 27 P CB 0.797 32.707 31.700 0.350 0.000 0.923 28 G N 0.087 109.173 108.800 0.477 0.000 2.491 28 G HA2 0.361 4.289 3.960 -0.053 0.000 0.238 28 G HA3 0.361 4.289 3.960 -0.053 0.000 0.238 28 G C 0.817 176.042 174.900 0.542 0.000 1.277 28 G CA 0.446 45.771 45.100 0.374 0.000 0.851 28 G HN 0.812 nan 8.290 nan 0.000 0.573 29 G N 2.143 111.364 108.800 0.702 0.000 2.163 29 G HA2 -0.146 3.783 3.960 -0.053 0.000 0.207 29 G HA3 -0.146 3.783 3.960 -0.053 0.000 0.207 29 G C -1.315 173.854 174.900 0.447 0.000 2.263 29 G CA 0.343 45.789 45.100 0.578 0.000 1.616 29 G HN 0.617 nan 8.290 nan 0.000 0.521 30 P HA 0.031 nan 4.420 nan 0.000 0.228 30 P C 1.512 178.670 177.300 -0.236 0.000 1.151 30 P CA 1.560 64.738 63.100 0.130 0.000 0.770 30 P CB -0.500 31.338 31.700 0.231 0.000 0.786 31 H N -0.413 118.541 119.070 -0.193 0.000 2.421 31 H HA -0.073 4.459 4.556 -0.041 0.000 0.298 31 H C 1.199 176.202 175.328 -0.542 0.000 1.087 31 H CA 2.096 57.889 56.048 -0.424 0.000 1.330 31 H CB -1.652 27.791 29.762 -0.533 0.000 1.388 31 H HN 0.142 nan 8.280 nan 0.000 0.526 32 T N -0.575 113.238 114.554 -1.235 0.000 2.708 32 T HA 0.025 4.343 4.350 -0.053 0.000 0.266 32 T C 2.456 176.495 174.700 -1.101 0.000 1.037 32 T CA 1.461 62.896 62.100 -1.108 0.000 1.146 32 T CB -0.852 67.399 68.868 -1.027 0.000 0.865 32 T HN 0.468 nan 8.240 nan 0.000 0.435 33 A N 1.648 123.681 122.820 -1.311 0.000 1.908 33 A HA 0.117 4.405 4.320 -0.053 0.000 0.218 33 A C 2.475 179.527 177.584 -0.886 0.000 1.181 33 A CA 1.409 52.734 52.037 -1.186 0.000 0.627 33 A CB -0.997 17.307 19.000 -1.160 0.000 0.818 33 A HN 0.531 nan 8.150 nan 0.000 0.445 34 L N -1.053 119.701 121.223 -0.782 0.000 2.093 34 L HA -0.164 4.144 4.340 -0.053 0.000 0.208 34 L C 2.570 179.241 176.870 -0.332 0.000 1.085 34 L CA 1.465 55.975 54.840 -0.550 0.000 0.755 34 L CB -0.346 41.381 42.059 -0.552 0.000 0.904 34 L HN 0.360 nan 8.230 nan 0.000 0.435 35 K N -0.335 119.858 120.400 -0.345 0.000 2.057 35 K HA -0.217 4.071 4.320 -0.053 0.000 0.207 35 K C 1.828 178.331 176.600 -0.162 0.000 1.049 35 K CA 1.538 57.700 56.287 -0.209 0.000 0.931 35 K CB -0.165 32.214 32.500 -0.202 0.000 0.714 35 K HN 0.181 nan 8.250 nan 0.000 0.440 36 D N 1.081 121.353 120.400 -0.214 0.000 2.097 36 D HA -0.136 4.473 4.640 -0.053 0.000 0.195 36 D C 1.778 178.030 176.300 -0.080 0.000 0.989 36 D CA 1.157 55.081 54.000 -0.128 0.000 0.827 36 D CB -0.029 40.703 40.800 -0.114 0.000 0.966 36 D HN 0.116 nan 8.370 nan 0.000 0.456 37 I N 0.698 121.185 120.570 -0.139 0.000 2.226 37 I HA -0.239 3.900 4.170 -0.053 0.000 0.245 37 I C 2.580 178.827 176.117 0.216 0.000 1.100 37 I CA 1.102 62.410 61.300 0.014 0.000 1.374 37 I CB -0.260 37.645 38.000 -0.157 0.000 1.057 37 I HN -0.022 nan 8.210 nan 0.000 0.413 38 A N 0.696 123.600 122.820 0.140 0.000 1.902 38 A HA -0.264 4.024 4.320 -0.053 0.000 0.217 38 A C 2.210 179.837 177.584 0.073 0.000 1.181 38 A CA 2.057 54.158 52.037 0.107 0.000 0.623 38 A CB -0.945 18.007 19.000 -0.080 0.000 0.818 38 A HN 0.528 nan 8.150 nan 0.000 0.443 39 N N -0.123 118.592 118.700 0.025 0.000 2.069 39 N HA -0.213 4.496 4.740 -0.053 0.000 0.191 39 N C 1.873 177.402 175.510 0.031 0.000 1.031 39 N CA 1.866 54.922 53.050 0.009 0.000 0.852 39 N CB -0.221 38.260 38.487 -0.011 0.000 1.018 39 N HN 0.605 nan 8.380 nan 0.000 0.423 40 K N -0.543 119.899 120.400 0.071 0.000 2.057 40 K HA -0.200 4.088 4.320 -0.053 0.000 0.207 40 K C 2.153 178.789 176.600 0.060 0.000 1.049 40 K CA 1.037 57.375 56.287 0.085 0.000 0.931 40 K CB -0.314 32.274 32.500 0.147 0.000 0.714 40 K HN 0.192 nan 8.250 nan 0.000 0.440 41 Y N 1.232 121.487 120.300 -0.074 0.000 2.181 41 Y HA -0.200 4.312 4.550 -0.065 0.000 0.288 41 Y C 2.295 178.091 175.900 -0.174 0.000 1.146 41 Y CA 1.920 59.851 58.100 -0.280 0.000 1.164 41 Y CB -0.269 38.072 38.460 -0.199 0.000 0.982 41 Y HN 0.058 nan 8.280 nan 0.000 0.515 42 S N 0.045 115.717 115.700 -0.047 0.000 2.368 42 S HA -0.200 4.238 4.470 -0.053 0.000 0.225 42 S C 1.784 176.300 174.600 -0.141 0.000 1.030 42 S CA 1.495 59.628 58.200 -0.112 0.000 0.999 42 S CB -0.305 62.863 63.200 -0.052 0.000 0.844 42 S HN 0.555 nan 8.310 nan 0.000 0.459 43 E N 0.946 121.087 120.200 -0.099 0.000 2.085 43 E HA -0.199 4.119 4.350 -0.053 0.000 0.194 43 E C 2.134 178.663 176.600 -0.119 0.000 0.994 43 E CA 1.053 57.403 56.400 -0.084 0.000 0.801 43 E CB -0.075 29.596 29.700 -0.047 0.000 0.743 43 E HN 0.413 nan 8.360 nan 0.000 0.453 44 K N 0.216 120.510 120.400 -0.177 0.000 2.044 44 K HA -0.093 4.196 4.320 -0.053 0.000 0.204 44 K C 2.127 178.577 176.600 -0.249 0.000 1.049 44 K CA 1.784 57.952 56.287 -0.198 0.000 0.945 44 K CB 0.116 32.477 32.500 -0.232 0.000 0.724 44 K HN 0.183 nan 8.250 nan 0.000 0.440 45 T N -4.438 109.883 114.554 -0.388 0.000 2.990 45 T HA 0.237 4.555 4.350 -0.053 0.000 0.250 45 T C 1.283 175.837 174.700 -0.244 0.000 1.041 45 T CA 0.551 62.421 62.100 -0.383 0.000 1.010 45 T CB 0.668 69.115 68.868 -0.701 0.000 1.003 45 T HN 0.375 nan 8.240 nan 0.000 0.499 46 G N 1.103 109.777 108.800 -0.210 0.000 2.159 46 G HA2 -0.226 3.703 3.960 -0.053 0.000 0.256 46 G HA3 -0.226 3.703 3.960 -0.053 0.000 0.256 46 G C 0.046 174.882 174.900 -0.106 0.000 0.977 46 G CA 0.057 45.080 45.100 -0.129 0.000 0.652 46 G HN 0.750 nan 8.290 nan 0.000 0.531 47 V N 1.156 120.991 119.914 -0.132 0.000 2.461 47 V HA 0.379 4.468 4.120 -0.053 0.000 0.275 47 V C 0.893 176.962 176.094 -0.041 0.000 1.047 47 V CA -0.375 61.894 62.300 -0.052 0.000 0.955 47 V CB 1.605 33.450 31.823 0.036 0.000 0.988 47 V HN 0.362 nan 8.190 nan 0.000 0.471 48 K N 3.985 124.358 120.400 -0.045 0.000 2.297 48 K HA 0.490 4.778 4.320 -0.053 0.000 0.286 48 K C -1.120 175.418 176.600 -0.102 0.000 1.053 48 K CA -0.272 55.978 56.287 -0.062 0.000 0.940 48 K CB 0.960 33.430 32.500 -0.051 0.000 1.019 48 K HN 0.526 nan 8.250 nan 0.000 0.475 49 V N 4.656 124.478 119.914 -0.152 0.000 2.444 49 V HA 0.236 4.324 4.120 -0.053 0.000 0.294 49 V C -0.851 175.110 176.094 -0.222 0.000 1.022 49 V CA -1.015 61.110 62.300 -0.290 0.000 0.850 49 V CB 1.564 33.041 31.823 -0.577 0.000 0.992 49 V HN 0.835 nan 8.190 nan 0.000 0.426 50 N N 2.977 121.557 118.700 -0.199 0.000 2.408 50 N HA 0.588 5.296 4.740 -0.053 0.000 0.280 50 N C -0.956 174.452 175.510 -0.169 0.000 1.002 50 N CA -0.568 52.391 53.050 -0.151 0.000 0.907 50 N CB 2.396 40.802 38.487 -0.135 0.000 1.161 50 N HN 0.436 nan 8.380 nan 0.000 0.488 51 V N 2.899 122.757 119.914 -0.093 0.000 2.311 51 V HA 0.251 4.339 4.120 -0.053 0.000 0.275 51 V C -0.311 175.829 176.094 0.077 0.000 1.022 51 V CA -0.818 61.473 62.300 -0.015 0.000 0.830 51 V CB 0.218 32.037 31.823 -0.006 0.000 1.012 51 V HN 0.691 nan 8.190 nan 0.000 0.452 52 N N 5.587 124.207 118.700 -0.132 0.000 2.438 52 N HA 0.669 5.377 4.740 -0.053 0.000 0.282 52 N C -0.790 174.687 175.510 -0.055 0.000 1.037 52 N CA -0.127 52.779 53.050 -0.240 0.000 0.942 52 N CB 2.371 40.406 38.487 -0.753 0.000 1.136 52 N HN 0.627 nan 8.380 nan 0.000 0.481 53 F N -1.366 118.563 119.950 -0.035 0.000 2.645 53 F HA 0.860 5.364 4.527 -0.039 0.000 0.310 53 F C 0.200 176.158 175.800 0.263 0.000 1.102 53 F CA -0.744 57.309 58.000 0.088 0.000 0.952 53 F CB 1.453 40.525 39.000 0.121 0.000 1.326 53 F HN 0.654 nan 8.300 nan 0.000 0.456 54 G N 0.604 109.742 108.800 0.562 0.000 2.346 54 G HA2 0.307 4.236 3.960 -0.053 0.000 0.294 54 G HA3 0.307 4.236 3.960 -0.053 0.000 0.294 54 G C -3.543 171.617 174.900 0.433 0.000 1.294 54 G CA -1.028 44.329 45.100 0.428 0.000 0.962 54 G HN 0.579 nan 8.290 nan 0.000 0.508 55 P HA 0.165 nan 4.420 nan 0.000 0.266 55 P C 0.812 177.950 177.300 -0.269 0.000 1.195 55 P CA 0.067 63.188 63.100 0.035 0.000 0.768 55 P CB 0.853 32.559 31.700 0.010 0.000 0.838 56 Q N 3.121 122.665 119.800 -0.425 0.000 2.152 56 Q HA -0.265 4.044 4.340 -0.053 0.000 0.206 56 Q C 1.746 177.182 176.000 -0.939 0.000 0.985 56 Q CA 2.116 57.294 55.803 -1.043 0.000 0.863 56 Q CB -0.500 27.829 28.738 -0.682 0.000 0.904 56 Q HN 0.545 nan 8.270 nan 0.000 0.422 57 A N 0.240 122.771 122.820 -0.480 0.000 2.019 57 A HA -0.176 4.112 4.320 -0.053 0.000 0.219 57 A C 2.144 179.608 177.584 -0.199 0.000 1.164 57 A CA 1.885 53.752 52.037 -0.284 0.000 0.644 57 A CB -0.901 17.995 19.000 -0.172 0.000 0.805 57 A HN 0.677 nan 8.150 nan 0.000 0.449 58 T N -3.864 110.558 114.554 -0.221 0.000 3.055 58 T HA -0.073 4.245 4.350 -0.053 0.000 0.265 58 T C 1.366 176.121 174.700 0.091 0.000 1.111 58 T CA 0.999 63.073 62.100 -0.044 0.000 1.118 58 T CB -0.427 68.458 68.868 0.028 0.000 0.909 58 T HN 0.919 nan 8.240 nan 0.000 0.501 59 W N -1.516 119.859 121.300 0.125 0.000 2.534 59 W HA 0.398 5.031 4.660 -0.046 0.000 0.339 59 W C 0.997 177.579 176.519 0.106 0.000 0.961 59 W CA -0.857 56.584 57.345 0.159 0.000 1.545 59 W CB -0.596 29.048 29.460 0.308 0.000 1.104 59 W HN 0.044 nan 8.180 nan 0.000 0.538 60 F N 3.628 123.482 119.950 -0.160 0.000 2.091 60 F HA -0.199 4.295 4.527 -0.055 0.000 0.299 60 F C 2.311 178.082 175.800 -0.049 0.000 1.103 60 F CA 2.236 60.137 58.000 -0.165 0.000 1.228 60 F CB -0.362 38.413 39.000 -0.374 0.000 0.984 60 F HN -0.269 nan 8.300 nan 0.000 0.477 61 E N 0.575 120.683 120.200 -0.153 0.000 2.077 61 E HA -0.206 4.112 4.350 -0.053 0.000 0.193 61 E C 2.226 178.743 176.600 -0.138 0.000 0.989 61 E CA 1.345 57.602 56.400 -0.239 0.000 0.800 61 E CB -0.418 29.219 29.700 -0.105 0.000 0.746 61 E HN 0.496 nan 8.360 nan 0.000 0.452 62 K N 0.564 120.958 120.400 -0.010 0.000 2.057 62 K HA -0.076 4.213 4.320 -0.053 0.000 0.207 62 K C 2.159 178.699 176.600 -0.100 0.000 1.049 62 K CA 1.201 57.509 56.287 0.035 0.000 0.931 62 K CB -0.139 32.482 32.500 0.202 0.000 0.714 62 K HN 0.042 nan 8.250 nan 0.000 0.440 63 A N 1.788 124.417 122.820 -0.318 0.000 1.930 63 A HA -0.166 4.122 4.320 -0.053 0.000 0.217 63 A C 1.807 179.413 177.584 0.037 0.000 1.175 63 A CA 1.338 53.039 52.037 -0.560 0.000 0.627 63 A CB -0.251 18.501 19.000 -0.413 0.000 0.815 63 A HN 0.182 nan 8.150 nan 0.000 0.443 64 K N -0.289 120.120 120.400 0.015 0.000 2.211 64 K HA -0.145 4.143 4.320 -0.053 0.000 0.204 64 K C 1.800 178.425 176.600 0.041 0.000 1.047 64 K CA 1.575 57.876 56.287 0.024 0.000 0.935 64 K CB -0.105 32.201 32.500 -0.323 0.000 0.728 64 K HN 0.462 nan 8.250 nan 0.000 0.452 65 K N 0.240 120.644 120.400 0.006 0.000 2.211 65 K HA -0.072 4.217 4.320 -0.053 0.000 0.201 65 K C 0.758 177.395 176.600 0.061 0.000 1.052 65 K CA 1.374 57.677 56.287 0.026 0.000 0.973 65 K CB 0.367 32.876 32.500 0.016 0.000 0.766 65 K HN 0.203 nan 8.250 nan 0.000 0.466 66 D N -1.220 119.236 120.400 0.094 0.000 2.567 66 D HA 0.081 4.690 4.640 -0.053 0.000 0.268 66 D C -0.327 176.101 176.300 0.213 0.000 1.448 66 D CA -0.422 53.660 54.000 0.135 0.000 0.811 66 D CB -0.269 40.617 40.800 0.143 0.000 1.192 66 D HN -0.022 nan 8.370 nan 0.000 0.488 67 A N 0.681 123.632 122.820 0.218 0.000 2.524 67 A HA 0.229 4.517 4.320 -0.053 0.000 0.250 67 A C 0.764 178.503 177.584 0.257 0.000 1.078 67 A CA 0.225 52.459 52.037 0.328 0.000 0.761 67 A CB 0.371 19.491 19.000 0.200 0.000 1.012 67 A HN 0.142 nan 8.150 nan 0.000 0.500 68 D N 1.315 121.855 120.400 0.234 0.000 2.324 68 D HA 0.194 4.802 4.640 -0.053 0.000 0.212 68 D C 0.106 176.537 176.300 0.218 0.000 0.984 68 D CA 1.149 55.236 54.000 0.146 0.000 0.885 68 D CB 0.356 41.212 40.800 0.092 0.000 0.996 68 D HN 0.572 nan 8.370 nan 0.000 0.505 69 I N 1.355 122.087 120.570 0.270 0.000 2.607 69 I HA 0.229 4.367 4.170 -0.053 0.000 0.290 69 I C -0.955 175.260 176.117 0.164 0.000 1.129 69 I CA -0.610 60.849 61.300 0.264 0.000 1.042 69 I CB 2.918 41.061 38.000 0.239 0.000 1.242 69 I HN -0.325 nan 8.210 nan 0.000 0.421 70 L N 6.090 127.310 121.223 -0.004 0.000 2.282 70 L HA 0.542 4.850 4.340 -0.053 0.000 0.288 70 L C -0.629 176.188 176.870 -0.087 0.000 1.033 70 L CA -0.653 54.047 54.840 -0.232 0.000 0.807 70 L CB 0.952 42.673 42.059 -0.562 0.000 1.209 70 L HN 0.454 nan 8.230 nan 0.000 0.423 71 F N 0.670 120.550 119.950 -0.116 0.000 2.483 71 F HA 0.971 5.477 4.527 -0.036 0.000 0.329 71 F C 0.247 175.964 175.800 -0.138 0.000 1.064 71 F CA -0.795 57.094 58.000 -0.185 0.000 0.986 71 F CB 1.540 40.515 39.000 -0.042 0.000 1.218 71 F HN 0.375 nan 8.300 nan 0.000 0.484 72 G N -0.531 108.210 108.800 -0.098 0.000 2.642 72 G HA2 0.581 4.509 3.960 -0.053 0.000 0.293 72 G HA3 0.581 4.509 3.960 -0.053 0.000 0.293 72 G C -0.994 173.961 174.900 0.091 0.000 1.341 72 G CA -0.691 44.395 45.100 -0.024 0.000 0.916 72 G HN 1.113 nan 8.290 nan 0.000 0.474 73 A N -0.455 122.476 122.820 0.186 0.000 2.431 73 A HA 0.674 4.962 4.320 -0.053 0.000 0.239 73 A C 0.884 178.548 177.584 0.134 0.000 1.230 73 A CA 0.982 53.177 52.037 0.263 0.000 0.928 73 A CB -0.162 19.045 19.000 0.346 0.000 1.006 73 A HN 1.874 nan 8.150 nan 0.000 0.520 74 S N -2.290 113.479 115.700 0.114 0.000 2.636 74 S HA 0.313 4.751 4.470 -0.053 0.000 0.268 74 S C -0.048 174.594 174.600 0.070 0.000 1.159 74 S CA 0.035 58.293 58.200 0.096 0.000 0.815 74 S CB 0.696 63.990 63.200 0.156 0.000 1.130 74 S HN 0.016 nan 8.310 nan 0.000 0.471 75 D N 0.358 120.797 120.400 0.066 0.000 2.120 75 D HA -0.111 4.497 4.640 -0.053 0.000 0.202 75 D C 1.824 178.150 176.300 0.043 0.000 0.972 75 D CA 1.982 56.007 54.000 0.041 0.000 0.837 75 D CB 0.035 40.858 40.800 0.038 0.000 0.989 75 D HN 0.693 nan 8.370 nan 0.000 0.469 76 Q N 0.979 120.815 119.800 0.060 0.000 2.084 76 Q HA -0.136 4.172 4.340 -0.053 0.000 0.202 76 Q C 2.080 178.112 176.000 0.053 0.000 0.978 76 Q CA 2.438 58.273 55.803 0.052 0.000 0.844 76 Q CB -0.943 27.829 28.738 0.058 0.000 0.898 76 Q HN 0.190 nan 8.270 nan 0.000 0.426 77 S N 0.440 116.184 115.700 0.074 0.000 2.371 77 S HA 0.058 4.496 4.470 -0.053 0.000 0.224 77 S C 2.208 176.838 174.600 0.049 0.000 1.029 77 S CA 0.636 58.879 58.200 0.072 0.000 0.978 77 S CB -0.773 62.494 63.200 0.113 0.000 0.833 77 S HN 0.560 nan 8.310 nan 0.000 0.466 78 A N 1.910 124.752 122.820 0.036 0.000 1.902 78 A HA 0.062 4.350 4.320 -0.053 0.000 0.217 78 A C 2.236 179.820 177.584 0.001 0.000 1.181 78 A CA 1.591 53.628 52.037 0.001 0.000 0.623 78 A CB -0.885 18.096 19.000 -0.032 0.000 0.818 78 A HN 0.520 nan 8.150 nan 0.000 0.443 79 L N -0.298 120.933 121.223 0.014 0.000 2.056 79 L HA -0.024 4.284 4.340 -0.053 0.000 0.207 79 L C 2.643 179.529 176.870 0.026 0.000 1.078 79 L CA 2.209 57.061 54.840 0.020 0.000 0.749 79 L CB -0.829 41.243 42.059 0.022 0.000 0.901 79 L HN 0.327 nan 8.230 nan 0.000 0.433 80 A N -0.260 122.573 122.820 0.022 0.000 1.877 80 A HA -0.170 4.118 4.320 -0.053 0.000 0.216 80 A C 2.279 179.870 177.584 0.013 0.000 1.186 80 A CA 2.134 54.177 52.037 0.010 0.000 0.620 80 A CB -0.873 18.126 19.000 -0.001 0.000 0.822 80 A HN 0.509 nan 8.150 nan 0.000 0.443 81 I N -0.331 120.258 120.570 0.030 0.000 2.252 81 I HA -0.237 3.902 4.170 -0.053 0.000 0.245 81 I C 2.887 179.118 176.117 0.190 0.000 1.102 81 I CA 1.030 62.378 61.300 0.080 0.000 1.385 81 I CB -0.261 37.811 38.000 0.119 0.000 1.064 81 I HN 0.343 nan 8.210 nan 0.000 0.414 82 A N -0.276 122.593 122.820 0.081 0.000 2.067 82 A HA -0.133 4.156 4.320 -0.053 0.000 0.219 82 A C 2.337 180.041 177.584 0.201 0.000 1.158 82 A CA 1.652 53.714 52.037 0.040 0.000 0.661 82 A CB -0.487 18.473 19.000 -0.067 0.000 0.801 82 A HN 0.374 nan 8.150 nan 0.000 0.452 83 S N 0.121 115.909 115.700 0.146 0.000 2.561 83 S HA -0.034 4.404 4.470 -0.053 0.000 0.225 83 S C 0.751 175.429 174.600 0.131 0.000 0.977 83 S CA 0.663 58.939 58.200 0.127 0.000 0.926 83 S CB -0.151 63.088 63.200 0.066 0.000 0.769 83 S HN 0.537 nan 8.310 nan 0.000 0.533 84 D N 0.184 120.676 120.400 0.152 0.000 2.340 84 D HA 0.162 4.770 4.640 -0.053 0.000 0.220 84 D C 0.465 176.818 176.300 0.087 0.000 1.039 84 D CA 0.391 54.410 54.000 0.031 0.000 0.866 84 D CB 0.008 40.655 40.800 -0.254 0.000 0.913 84 D HN 0.388 nan 8.370 nan 0.000 0.523 85 F N -0.057 120.021 119.950 0.213 0.000 2.695 85 F HA 0.258 4.753 4.527 -0.052 0.000 0.303 85 F C 1.918 177.840 175.800 0.204 0.000 1.091 85 F CA 0.036 58.190 58.000 0.256 0.000 1.300 85 F CB 0.396 39.592 39.000 0.325 0.000 1.071 85 F HN -0.053 nan 8.300 nan 0.000 0.578 86 G N 1.106 110.074 108.800 0.280 0.000 2.611 86 G HA2 -0.463 3.465 3.960 -0.053 0.000 0.301 86 G HA3 -0.463 3.465 3.960 -0.053 0.000 0.301 86 G C 1.275 176.295 174.900 0.199 0.000 1.233 86 G CA 0.660 45.873 45.100 0.188 0.000 0.993 86 G HN 0.296 nan 8.290 nan 0.000 0.553 87 K N 0.363 120.846 120.400 0.138 0.000 2.209 87 K HA -0.108 4.180 4.320 -0.053 0.000 0.204 87 K C 1.908 178.557 176.600 0.081 0.000 1.048 87 K CA 1.799 58.143 56.287 0.095 0.000 0.940 87 K CB -0.249 32.286 32.500 0.058 0.000 0.729 87 K HN 0.480 nan 8.250 nan 0.000 0.451 88 D N -0.500 119.977 120.400 0.128 0.000 2.219 88 D HA -0.069 4.540 4.640 -0.053 0.000 0.205 88 D C -0.147 175.991 176.300 -0.269 0.000 0.970 88 D CA 0.979 54.970 54.000 -0.015 0.000 0.851 88 D CB 0.106 40.973 40.800 0.111 0.000 0.943 88 D HN 0.059 nan 8.370 nan 0.000 0.488 89 F N 0.248 120.241 119.950 0.072 0.000 2.529 89 F HA 0.252 4.746 4.527 -0.054 0.000 0.320 89 F C 0.311 176.139 175.800 0.047 0.000 1.118 89 F CA -1.284 56.735 58.000 0.032 0.000 0.915 89 F CB 1.377 40.374 39.000 -0.006 0.000 1.161 89 F HN -0.377 nan 8.300 nan 0.000 0.445 90 N N 2.291 121.096 118.700 0.174 0.000 2.462 90 N HA 0.147 4.855 4.740 -0.053 0.000 0.242 90 N C 0.786 176.372 175.510 0.127 0.000 1.010 90 N CA -0.329 52.794 53.050 0.120 0.000 0.939 90 N CB 1.543 40.068 38.487 0.063 0.000 1.127 90 N HN 0.564 nan 8.380 nan 0.000 0.509 91 V N 1.811 121.796 119.914 0.120 0.000 2.867 91 V HA -0.103 3.985 4.120 -0.053 0.000 0.260 91 V C 1.516 177.646 176.094 0.060 0.000 1.099 91 V CA 1.542 63.897 62.300 0.092 0.000 1.122 91 V CB -0.718 31.152 31.823 0.078 0.000 0.708 91 V HN 0.491 nan 8.190 nan 0.000 0.490 92 S N 0.295 116.027 115.700 0.053 0.000 2.474 92 S HA -0.015 4.423 4.470 -0.053 0.000 0.235 92 S C 1.532 176.150 174.600 0.031 0.000 0.997 92 S CA 1.280 59.502 58.200 0.036 0.000 0.949 92 S CB -0.345 62.873 63.200 0.031 0.000 0.766 92 S HN 0.758 nan 8.310 nan 0.000 0.517 93 K N 0.827 121.253 120.400 0.044 0.000 2.469 93 K HA 0.262 4.550 4.320 -0.053 0.000 0.201 93 K C -0.253 176.365 176.600 0.030 0.000 1.028 93 K CA -0.052 56.257 56.287 0.038 0.000 1.170 93 K CB 0.073 32.603 32.500 0.050 0.000 0.874 93 K HN 0.349 nan 8.250 nan 0.000 0.507 94 I N 2.580 123.161 120.570 0.019 0.000 2.598 94 I HA -0.044 4.094 4.170 -0.053 0.000 0.284 94 I C 0.219 176.321 176.117 -0.025 0.000 1.140 94 I CA 0.295 61.590 61.300 -0.008 0.000 1.420 94 I CB 0.424 38.414 38.000 -0.015 0.000 1.387 94 I HN -0.127 nan 8.210 nan 0.000 0.553 95 K N 7.961 128.332 120.400 -0.049 0.000 2.449 95 K HA 0.416 4.704 4.320 -0.053 0.000 0.257 95 K C -2.553 173.992 176.600 -0.091 0.000 0.989 95 K CA -1.979 54.273 56.287 -0.058 0.000 0.916 95 K CB 1.345 33.814 32.500 -0.051 0.000 1.136 95 K HN 0.154 nan 8.250 nan 0.000 0.439 96 P HA 0.251 nan 4.420 nan 0.000 0.276 96 P C 0.257 177.498 177.300 -0.098 0.000 1.235 96 P CA -0.273 62.789 63.100 -0.063 0.000 0.772 96 P CB 0.927 32.618 31.700 -0.015 0.000 0.871 97 L N 1.492 122.645 121.223 -0.117 0.000 2.730 97 L HA 0.289 4.597 4.340 -0.053 0.000 0.236 97 L C -0.050 176.357 176.870 -0.771 0.000 1.061 97 L CA 0.366 54.975 54.840 -0.385 0.000 0.898 97 L CB 0.209 42.087 42.059 -0.302 0.000 1.270 97 L HN 0.320 nan 8.230 nan 0.000 0.500 98 Y N -0.804 119.474 120.300 -0.037 0.000 2.615 98 Y HA 0.524 5.049 4.550 -0.042 0.000 0.341 98 Y C -0.571 175.466 175.900 0.228 0.000 1.089 98 Y CA -1.451 56.621 58.100 -0.045 0.000 1.049 98 Y CB 1.845 40.159 38.460 -0.244 0.000 1.296 98 Y HN -0.067 nan 8.280 nan 0.000 0.470 99 F N -0.143 120.023 119.950 0.360 0.000 2.640 99 F HA 0.956 5.454 4.527 -0.048 0.000 0.324 99 F C -1.031 174.916 175.800 0.245 0.000 1.077 99 F CA -1.106 57.074 58.000 0.300 0.000 0.965 99 F CB 1.852 40.958 39.000 0.176 0.000 1.351 99 F HN 0.434 nan 8.300 nan 0.000 0.487 100 R N 0.886 121.601 120.500 0.357 0.000 2.710 100 R HA 0.331 4.639 4.340 -0.053 0.000 0.270 100 R C -1.557 174.945 176.300 0.336 0.000 1.021 100 R CA -0.609 55.586 56.100 0.158 0.000 0.889 100 R CB 1.403 31.443 30.300 -0.433 0.000 1.243 100 R HN 0.892 nan 8.270 nan 0.000 0.464 101 E N 1.862 122.256 120.200 0.323 0.000 2.313 101 E HA 0.505 4.824 4.350 -0.053 0.000 0.272 101 E C -0.537 176.256 176.600 0.321 0.000 1.038 101 E CA -0.528 55.962 56.400 0.150 0.000 0.863 101 E CB 1.361 31.050 29.700 -0.019 0.000 1.060 101 E HN 0.671 nan 8.360 nan 0.000 0.402 102 A N 3.386 126.357 122.820 0.251 0.000 2.466 102 A HA 0.444 4.732 4.320 -0.053 0.000 0.238 102 A C 0.556 178.138 177.584 -0.003 0.000 1.074 102 A CA -0.209 51.842 52.037 0.023 0.000 0.774 102 A CB -0.189 18.684 19.000 -0.212 0.000 1.015 102 A HN 0.690 nan 8.150 nan 0.000 0.498 103 I N -1.589 118.969 120.570 -0.020 0.000 3.145 103 I HA 0.714 4.852 4.170 -0.053 0.000 0.313 103 I C -0.852 175.268 176.117 0.006 0.000 1.122 103 I CA -1.228 60.081 61.300 0.016 0.000 0.987 103 I CB 2.011 40.051 38.000 0.067 0.000 1.236 103 I HN 0.447 nan 8.210 nan 0.000 0.453 104 I N 3.237 123.830 120.570 0.038 0.000 2.331 104 I HA 0.348 4.486 4.170 -0.053 0.000 0.292 104 I C -0.768 175.403 176.117 0.091 0.000 0.998 104 I CA -0.533 60.803 61.300 0.059 0.000 1.267 104 I CB 1.662 39.697 38.000 0.058 0.000 1.386 104 I HN 0.386 nan 8.210 nan 0.000 0.476 105 L N 7.506 128.810 121.223 0.135 0.000 2.287 105 L HA 0.522 4.830 4.340 -0.053 0.000 0.287 105 L C 0.335 177.370 176.870 0.275 0.000 1.022 105 L CA 0.154 55.099 54.840 0.174 0.000 0.814 105 L CB 1.436 43.561 42.059 0.110 0.000 1.217 105 L HN 0.751 nan 8.230 nan 0.000 0.420 106 T N 0.969 115.645 114.554 0.203 0.000 2.937 106 T HA 0.501 4.820 4.350 -0.053 0.000 0.283 106 T C -0.001 174.835 174.700 0.226 0.000 1.012 106 T CA -0.933 61.287 62.100 0.201 0.000 0.997 106 T CB 1.031 69.960 68.868 0.101 0.000 1.136 106 T HN 0.511 nan 8.240 nan 0.000 0.551 107 Q N 0.704 120.629 119.800 0.209 0.000 2.474 107 Q HA 0.164 4.472 4.340 -0.053 0.000 0.256 107 Q C -0.013 176.048 176.000 0.102 0.000 1.048 107 Q CA -0.147 55.755 55.803 0.165 0.000 0.922 107 Q CB 0.416 29.231 28.738 0.129 0.000 1.288 107 Q HN 0.674 nan 8.270 nan 0.000 0.484 108 K N 0.124 120.572 120.400 0.080 0.000 2.511 108 K HA 0.077 4.366 4.320 -0.053 0.000 0.280 108 K C 0.806 177.435 176.600 0.047 0.000 1.008 108 K CA 1.430 57.752 56.287 0.058 0.000 1.050 108 K CB -0.359 32.168 32.500 0.045 0.000 0.889 108 K HN 0.767 nan 8.250 nan 0.000 0.484 109 G N 3.489 112.314 108.800 0.042 0.000 2.195 109 G HA2 -0.345 3.583 3.960 -0.053 0.000 0.246 109 G HA3 -0.345 3.583 3.960 -0.053 0.000 0.246 109 G C 0.119 175.038 174.900 0.032 0.000 0.984 109 G CA 0.234 45.353 45.100 0.032 0.000 0.633 109 G HN 0.995 nan 8.290 nan 0.000 0.525 110 N N -0.335 118.390 118.700 0.041 0.000 2.671 110 N HA -0.143 4.565 4.740 -0.053 0.000 0.261 110 N C -0.290 175.234 175.510 0.023 0.000 1.053 110 N CA 1.322 54.394 53.050 0.037 0.000 0.732 110 N CB -0.327 38.181 38.487 0.035 0.000 0.887 110 N HN 0.432 nan 8.380 nan 0.000 0.546 111 P HA -0.128 nan 4.420 nan 0.000 0.220 111 P C 1.363 178.665 177.300 0.003 0.000 1.148 111 P CA 0.913 64.020 63.100 0.012 0.000 0.803 111 P CB 0.158 31.865 31.700 0.012 0.000 0.782 112 L N -0.902 120.321 121.223 -0.001 0.000 2.591 112 L HA 0.152 4.460 4.340 -0.053 0.000 0.228 112 L C 0.633 177.498 176.870 -0.007 0.000 1.133 112 L CA 0.051 54.884 54.840 -0.012 0.000 0.880 112 L CB -0.763 41.280 42.059 -0.027 0.000 1.033 112 L HN -0.080 nan 8.230 nan 0.000 0.450 113 K N 0.723 121.124 120.400 0.002 0.000 3.077 113 K HA -0.182 4.106 4.320 -0.053 0.000 0.264 113 K C -0.106 176.498 176.600 0.006 0.000 1.008 113 K CA 0.409 56.700 56.287 0.006 0.000 0.740 113 K CB -1.818 30.684 32.500 0.005 0.000 1.273 113 K HN 0.310 nan 8.250 nan 0.000 0.477 114 I N 1.178 121.752 120.570 0.006 0.000 2.598 114 I HA -0.082 4.057 4.170 -0.053 0.000 0.284 114 I C 1.450 177.578 176.117 0.019 0.000 1.140 114 I CA 0.590 61.894 61.300 0.007 0.000 1.420 114 I CB 0.563 38.564 38.000 0.002 0.000 1.387 114 I HN 0.174 nan 8.210 nan 0.000 0.553 115 K N 4.211 124.623 120.400 0.021 0.000 2.373 115 K HA 0.372 4.660 4.320 -0.053 0.000 0.200 115 K C 0.534 177.153 176.600 0.033 0.000 1.054 115 K CA -0.148 56.154 56.287 0.026 0.000 1.065 115 K CB 0.967 33.480 32.500 0.022 0.000 0.886 115 K HN 0.913 nan 8.250 nan 0.000 0.546 116 G N -0.088 108.735 108.800 0.040 0.000 2.327 116 G HA2 0.005 3.933 3.960 -0.053 0.000 0.291 116 G HA3 0.005 3.933 3.960 -0.053 0.000 0.291 116 G C -0.143 174.803 174.900 0.076 0.000 1.290 116 G CA -0.928 44.201 45.100 0.049 0.000 0.857 116 G HN -0.047 nan 8.290 nan 0.000 0.520 117 L N 0.055 121.331 121.223 0.089 0.000 2.093 117 L HA 0.032 4.340 4.340 -0.053 0.000 0.208 117 L C 2.956 179.937 176.870 0.184 0.000 1.085 117 L CA 1.315 56.253 54.840 0.165 0.000 0.755 117 L CB -0.336 41.759 42.059 0.060 0.000 0.904 117 L HN 0.529 nan 8.230 nan 0.000 0.435 118 K N -0.140 120.321 120.400 0.102 0.000 2.097 118 K HA -0.201 4.087 4.320 -0.053 0.000 0.206 118 K C 1.700 178.349 176.600 0.081 0.000 1.049 118 K CA 1.510 57.852 56.287 0.091 0.000 0.933 118 K CB -0.169 32.363 32.500 0.054 0.000 0.717 118 K HN 0.156 nan 8.250 nan 0.000 0.442 119 D N 1.167 121.604 120.400 0.061 0.000 2.117 119 D HA -0.114 4.494 4.640 -0.053 0.000 0.197 119 D C 1.766 178.077 176.300 0.019 0.000 0.987 119 D CA 0.911 54.931 54.000 0.034 0.000 0.829 119 D CB -0.017 40.798 40.800 0.024 0.000 0.961 119 D HN 0.054 nan 8.370 nan 0.000 0.460 120 L N -0.161 121.086 121.223 0.039 0.000 2.131 120 L HA -0.123 4.185 4.340 -0.053 0.000 0.210 120 L C 2.404 179.224 176.870 -0.085 0.000 1.092 120 L CA 1.035 55.847 54.840 -0.046 0.000 0.759 120 L CB -0.357 41.677 42.059 -0.041 0.000 0.903 120 L HN 0.043 nan 8.230 nan 0.000 0.435 121 A N -0.131 122.739 122.820 0.082 0.000 1.968 121 A HA -0.124 4.164 4.320 -0.053 0.000 0.217 121 A C 1.965 179.555 177.584 0.011 0.000 1.169 121 A CA 1.317 53.405 52.037 0.086 0.000 0.638 121 A CB -0.282 18.845 19.000 0.212 0.000 0.812 121 A HN 0.401 nan 8.150 nan 0.000 0.446 122 N N -0.088 118.619 118.700 0.011 0.000 2.415 122 N HA 0.045 4.753 4.740 -0.053 0.000 0.176 122 N C 0.334 175.829 175.510 -0.025 0.000 1.042 122 N CA 0.571 53.620 53.050 -0.001 0.000 0.902 122 N CB 0.090 38.583 38.487 0.010 0.000 0.986 122 N HN 0.488 nan 8.380 nan 0.000 0.447 123 K N 0.835 121.209 120.400 -0.044 0.000 2.090 123 K HA 0.265 4.554 4.320 -0.053 0.000 0.249 123 K C 0.057 176.607 176.600 -0.083 0.000 0.995 123 K CA -0.464 55.789 56.287 -0.056 0.000 0.914 123 K CB 1.329 33.796 32.500 -0.056 0.000 1.057 123 K HN -0.213 nan 8.250 nan 0.000 0.462 124 K N 1.895 122.249 120.400 -0.077 0.000 2.262 124 K HA 0.199 4.488 4.320 -0.053 0.000 0.288 124 K C -1.112 175.419 176.600 -0.114 0.000 1.090 124 K CA -0.166 56.065 56.287 -0.093 0.000 0.918 124 K CB 0.642 33.099 32.500 -0.071 0.000 1.139 124 K HN 0.209 nan 8.250 nan 0.000 0.462 125 V N 3.691 123.510 119.914 -0.159 0.000 3.114 125 V HA 0.452 4.541 4.120 -0.053 0.000 0.308 125 V C -1.436 174.506 176.094 -0.254 0.000 1.168 125 V CA -0.984 61.200 62.300 -0.194 0.000 1.015 125 V CB 2.259 33.959 31.823 -0.204 0.000 1.050 125 V HN 0.678 nan 8.190 nan 0.000 0.433 126 R N 5.164 125.496 120.500 -0.280 0.000 2.288 126 R HA 0.643 4.951 4.340 -0.053 0.000 0.326 126 R C -1.070 174.955 176.300 -0.459 0.000 0.959 126 R CA -0.365 55.535 56.100 -0.333 0.000 0.834 126 R CB 1.406 31.541 30.300 -0.276 0.000 1.157 126 R HN 0.584 nan 8.270 nan 0.000 0.470 127 I N 2.756 123.012 120.570 -0.525 0.000 2.412 127 I HA 0.367 4.506 4.170 -0.053 0.000 0.296 127 I C -0.187 175.550 176.117 -0.634 0.000 0.987 127 I CA -1.222 59.709 61.300 -0.614 0.000 1.180 127 I CB 2.097 39.669 38.000 -0.714 0.000 1.340 127 I HN 0.163 nan 8.210 nan 0.000 0.455 128 V N 6.254 125.766 119.914 -0.671 0.000 2.459 128 V HA 0.463 4.551 4.120 -0.053 0.000 0.295 128 V C -0.082 175.790 176.094 -0.369 0.000 1.029 128 V CA -0.658 61.327 62.300 -0.525 0.000 0.874 128 V CB 1.908 33.429 31.823 -0.503 0.000 0.985 128 V HN 0.544 nan 8.190 nan 0.000 0.438 129 V N 3.111 122.801 119.914 -0.373 0.000 2.715 129 V HA 0.709 4.797 4.120 -0.053 0.000 0.310 129 V C -2.473 173.587 176.094 -0.057 0.000 1.054 129 V CA -2.436 59.740 62.300 -0.207 0.000 0.928 129 V CB 2.152 33.784 31.823 -0.318 0.000 1.007 129 V HN 0.699 nan 8.190 nan 0.000 0.437 130 P HA 0.348 nan 4.420 nan 0.000 0.218 130 P C -0.411 176.963 177.300 0.124 0.000 1.793 130 P CA 0.156 63.284 63.100 0.046 0.000 0.941 130 P CB 0.133 31.822 31.700 -0.019 0.000 1.919 131 E N 0.149 120.449 120.200 0.165 0.000 2.204 131 E HA 0.339 4.658 4.350 -0.053 0.000 0.276 131 E C 1.272 177.947 176.600 0.125 0.000 0.974 131 E CA -0.589 55.933 56.400 0.203 0.000 0.815 131 E CB 1.709 31.625 29.700 0.360 0.000 1.119 131 E HN 0.172 nan 8.360 nan 0.000 0.393 132 G N 1.176 110.033 108.800 0.095 0.000 2.838 132 G HA2 0.162 4.090 3.960 -0.053 0.000 0.210 132 G HA3 0.162 4.090 3.960 -0.053 0.000 0.210 132 G C 0.821 175.738 174.900 0.028 0.000 1.153 132 G CA 0.335 45.465 45.100 0.051 0.000 0.778 132 G HN 0.655 nan 8.290 nan 0.000 0.539 133 A N -0.859 121.982 122.820 0.035 0.000 2.799 133 A HA 0.145 4.434 4.320 -0.053 0.000 0.287 133 A C 2.068 179.641 177.584 -0.017 0.000 1.484 133 A CA 1.714 53.748 52.037 -0.005 0.000 0.813 133 A CB -1.697 17.289 19.000 -0.023 0.000 1.009 133 A HN 2.277 nan 8.150 nan 0.000 0.545 134 G N -2.112 106.683 108.800 -0.009 0.000 2.168 134 G HA2 -0.346 3.583 3.960 -0.053 0.000 0.263 134 G HA3 -0.346 3.583 3.960 -0.053 0.000 0.263 134 G C 0.707 175.590 174.900 -0.028 0.000 0.977 134 G CA 1.193 46.281 45.100 -0.019 0.000 0.659 134 G HN 0.945 nan 8.290 nan 0.000 0.533 135 K N 0.110 120.494 120.400 -0.026 0.000 2.356 135 K HA 0.262 4.550 4.320 -0.053 0.000 0.195 135 K C 1.260 177.831 176.600 -0.048 0.000 1.037 135 K CA 1.224 57.490 56.287 -0.035 0.000 1.014 135 K CB 0.458 32.941 32.500 -0.028 0.000 0.815 135 K HN 1.103 nan 8.250 nan 0.000 0.507 136 S N -0.031 115.646 115.700 -0.039 0.000 2.588 136 S HA 0.390 4.829 4.470 -0.053 0.000 0.269 136 S C -1.172 173.409 174.600 -0.032 0.000 1.157 136 S CA -1.110 57.057 58.200 -0.054 0.000 0.824 136 S CB 1.342 64.515 63.200 -0.045 0.000 1.126 136 S HN -0.043 nan 8.310 nan 0.000 0.464 137 N N 1.381 120.054 118.700 -0.046 0.000 2.408 137 N HA 0.544 5.252 4.740 -0.053 0.000 0.257 137 N C -0.848 174.688 175.510 0.043 0.000 1.064 137 N CA 0.041 53.087 53.050 -0.007 0.000 0.952 137 N CB 1.461 39.929 38.487 -0.031 0.000 1.093 137 N HN 0.729 nan 8.380 nan 0.000 0.490 138 T N -0.931 113.674 114.554 0.085 0.000 2.894 138 T HA 0.198 4.516 4.350 -0.053 0.000 0.309 138 T C 1.091 175.909 174.700 0.196 0.000 1.208 138 T CA -0.597 61.588 62.100 0.142 0.000 1.016 138 T CB 0.811 69.755 68.868 0.127 0.000 1.192 138 T HN 0.402 nan 8.240 nan 0.000 0.491 139 S N 1.687 117.558 115.700 0.287 0.000 2.453 139 S HA 0.099 4.537 4.470 -0.053 0.000 0.231 139 S C 1.982 176.866 174.600 0.474 0.000 1.005 139 S CA 1.181 59.609 58.200 0.380 0.000 0.949 139 S CB -0.414 63.079 63.200 0.488 0.000 0.774 139 S HN 0.895 nan 8.310 nan 0.000 0.510 140 G N 0.868 109.894 108.800 0.377 0.000 2.880 140 G HA2 0.166 4.094 3.960 -0.053 0.000 0.209 140 G HA3 0.166 4.094 3.960 -0.053 0.000 0.209 140 G C 0.333 175.342 174.900 0.181 0.000 1.157 140 G CA -0.067 45.189 45.100 0.261 0.000 0.779 140 G HN 0.480 nan 8.290 nan 0.000 0.539 141 T N 1.226 115.882 114.554 0.170 0.000 2.792 141 T HA 0.381 4.700 4.350 -0.053 0.000 0.286 141 T C 1.512 176.253 174.700 0.068 0.000 0.970 141 T CA 1.199 63.367 62.100 0.113 0.000 1.187 141 T CB 0.552 69.475 68.868 0.092 0.000 0.915 141 T HN 0.858 nan 8.240 nan 0.000 0.529 142 G N 2.467 111.267 108.800 0.000 0.000 2.195 142 G HA2 -0.298 3.631 3.960 -0.053 0.000 0.246 142 G HA3 -0.298 3.631 3.960 -0.053 0.000 0.246 142 G C 1.031 175.847 174.900 -0.139 0.000 0.984 142 G CA 0.151 45.187 45.100 -0.107 0.000 0.633 142 G HN 0.614 nan 8.290 nan 0.000 0.525 143 V N 2.154 122.043 119.914 -0.042 0.000 2.270 143 V HA -0.121 3.967 4.120 -0.053 0.000 0.245 143 V C 2.752 178.795 176.094 -0.085 0.000 1.043 143 V CA 2.679 64.956 62.300 -0.038 0.000 1.014 143 V CB -0.863 30.932 31.823 -0.047 0.000 0.645 143 V HN 0.793 nan 8.190 nan 0.000 0.447 144 W N 2.366 123.615 121.300 -0.085 0.000 2.358 144 W HA -0.217 4.411 4.660 -0.054 0.000 0.303 144 W C 2.101 178.502 176.519 -0.196 0.000 1.208 144 W CA 1.714 58.971 57.345 -0.147 0.000 1.274 144 W CB -0.862 28.573 29.460 -0.040 0.000 1.138 144 W HN 0.577 nan 8.180 nan 0.000 0.515 145 E N 0.965 120.496 120.200 -1.115 0.000 2.150 145 E HA -0.139 4.179 4.350 -0.053 0.000 0.193 145 E C 0.342 176.658 176.600 -0.474 0.000 0.985 145 E CA 0.938 56.683 56.400 -1.091 0.000 0.814 145 E CB -0.457 28.509 29.700 -1.224 0.000 0.752 145 E HN -0.008 nan 8.360 nan 0.000 0.466 149 G N 0.903 109.623 108.800 -0.133 0.000 2.448 149 G HA2 -0.197 3.731 3.960 -0.053 0.000 0.219 149 G HA3 -0.197 3.731 3.960 -0.053 0.000 0.219 149 G C 1.523 176.384 174.900 -0.064 0.000 1.127 149 G CA 0.843 45.884 45.100 -0.098 0.000 0.766 149 G HN 0.328 nan 8.290 nan 0.000 0.552 150 R N 0.212 120.673 120.500 -0.065 0.000 2.316 150 R HA -0.023 4.285 4.340 -0.053 0.000 0.202 150 R C 2.778 179.063 176.300 -0.025 0.000 1.029 150 R CA 1.227 57.303 56.100 -0.040 0.000 1.018 150 R CB -0.262 30.018 30.300 -0.034 0.000 0.888 150 R HN 0.521 nan 8.270 nan 0.000 0.471 151 T N -1.998 112.540 114.554 -0.026 0.000 2.962 151 T HA -0.152 4.166 4.350 -0.053 0.000 0.270 151 T C 0.753 175.451 174.700 -0.004 0.000 1.088 151 T CA 0.498 62.593 62.100 -0.009 0.000 1.127 151 T CB -0.096 68.772 68.868 0.000 0.000 0.883 151 T HN 0.312 nan 8.240 nan 0.000 0.493 152 Q N 0.688 120.482 119.800 -0.010 0.000 2.453 152 Q HA -0.188 4.121 4.340 -0.053 0.000 0.294 152 Q C -0.797 175.205 176.000 0.003 0.000 1.295 152 Q CA 0.875 56.674 55.803 -0.006 0.000 0.853 152 Q CB -1.894 26.841 28.738 -0.005 0.000 1.193 152 Q HN 0.807 nan 8.270 nan 0.000 0.461 153 D N -1.025 119.381 120.400 0.009 0.000 2.575 153 D HA 0.299 4.907 4.640 -0.053 0.000 0.250 153 D C 0.176 176.493 176.300 0.029 0.000 1.279 153 D CA -0.555 53.456 54.000 0.018 0.000 0.925 153 D CB 0.849 41.662 40.800 0.022 0.000 1.261 153 D HN 0.044 nan 8.370 nan 0.000 0.567 154 I N 3.826 124.413 120.570 0.028 0.000 2.361 154 I HA -0.141 3.997 4.170 -0.053 0.000 0.251 154 I C 1.790 177.939 176.117 0.053 0.000 1.133 154 I CA 1.557 62.880 61.300 0.039 0.000 1.413 154 I CB 0.048 38.066 38.000 0.030 0.000 1.073 154 I HN 0.423 nan 8.210 nan 0.000 0.424 155 K N -0.754 119.672 120.400 0.045 0.000 2.057 155 K HA -0.118 4.171 4.320 -0.053 0.000 0.206 155 K C 1.972 178.611 176.600 0.066 0.000 1.050 155 K CA 1.875 58.191 56.287 0.048 0.000 0.935 155 K CB -0.419 32.102 32.500 0.035 0.000 0.715 155 K HN 0.330 nan 8.250 nan 0.000 0.439 156 T N 1.892 116.486 114.554 0.067 0.000 2.708 156 T HA -0.096 4.223 4.350 -0.053 0.000 0.266 156 T C 1.951 176.736 174.700 0.141 0.000 1.037 156 T CA 1.144 63.298 62.100 0.090 0.000 1.146 156 T CB -0.218 68.691 68.868 0.069 0.000 0.865 156 T HN 0.122 nan 8.240 nan 0.000 0.435 157 I N 1.123 121.769 120.570 0.127 0.000 2.163 157 I HA -0.260 3.879 4.170 -0.053 0.000 0.243 157 I C 2.816 179.079 176.117 0.244 0.000 1.085 157 I CA 1.486 62.900 61.300 0.190 0.000 1.347 157 I CB -0.480 37.597 38.000 0.128 0.000 1.044 157 I HN 0.288 nan 8.210 nan 0.000 0.408 158 Q N 0.459 120.356 119.800 0.162 0.000 2.050 158 Q HA -0.204 4.105 4.340 -0.053 0.000 0.202 158 Q C 2.075 178.144 176.000 0.115 0.000 0.980 158 Q CA 1.589 57.473 55.803 0.136 0.000 0.840 158 Q CB -0.212 28.578 28.738 0.086 0.000 0.898 158 Q HN 0.483 nan 8.270 nan 0.000 0.424 159 N N 0.228 118.990 118.700 0.104 0.000 2.120 159 N HA -0.149 4.559 4.740 -0.053 0.000 0.188 159 N C 1.399 176.940 175.510 0.051 0.000 1.024 159 N CA 0.955 54.041 53.050 0.061 0.000 0.852 159 N CB -0.385 38.136 38.487 0.056 0.000 1.003 159 N HN 0.180 nan 8.380 nan 0.000 0.424 160 F N 1.959 121.897 119.950 -0.020 0.000 2.102 160 F HA -0.101 4.394 4.527 -0.054 0.000 0.298 160 F C 2.598 178.280 175.800 -0.197 0.000 1.105 160 F CA 1.318 59.270 58.000 -0.079 0.000 1.239 160 F CB -0.043 38.959 39.000 0.003 0.000 0.991 160 F HN -0.082 nan 8.300 nan 0.000 0.474 161 R N 0.507 121.078 120.500 0.119 0.000 2.096 161 R HA -0.198 4.111 4.340 -0.053 0.000 0.235 161 R C 1.913 178.143 176.300 -0.117 0.000 1.127 161 R CA 2.015 58.076 56.100 -0.064 0.000 0.968 161 R CB -0.642 29.771 30.300 0.188 0.000 0.861 161 R HN 0.434 nan 8.270 nan 0.000 0.440 162 N N 0.087 118.749 118.700 -0.064 0.000 2.364 162 N HA -0.118 4.591 4.740 -0.053 0.000 0.183 162 N C 0.779 176.190 175.510 -0.166 0.000 1.022 162 N CA 0.730 53.733 53.050 -0.079 0.000 0.883 162 N CB 0.006 38.467 38.487 -0.043 0.000 0.965 162 N HN 0.228 nan 8.380 nan 0.000 0.438 163 N N 0.476 119.007 118.700 -0.282 0.000 2.336 163 N HA 0.116 4.824 4.740 -0.053 0.000 0.189 163 N C -0.250 174.979 175.510 -0.468 0.000 1.113 163 N CA 0.195 53.026 53.050 -0.364 0.000 0.858 163 N CB 0.456 38.682 38.487 -0.434 0.000 0.970 163 N HN 0.221 nan 8.380 nan 0.000 0.471 164 I N 1.659 121.917 120.570 -0.521 0.000 2.452 164 I HA -0.018 4.121 4.170 -0.053 0.000 0.287 164 I C 1.534 177.374 176.117 -0.461 0.000 1.079 164 I CA -0.297 60.608 61.300 -0.658 0.000 1.387 164 I CB 1.144 38.545 38.000 -0.998 0.000 1.404 164 I HN -0.131 nan 8.210 nan 0.000 0.522 165 V N 3.240 122.902 119.914 -0.419 0.000 3.590 165 V HA 0.533 4.622 4.120 -0.053 0.000 0.265 165 V C 0.661 176.652 176.094 -0.172 0.000 1.239 165 V CA 0.412 62.570 62.300 -0.237 0.000 1.117 165 V CB -0.117 31.588 31.823 -0.195 0.000 0.818 165 V HN 0.731 nan 8.190 nan 0.000 0.451 166 A N -0.225 122.395 122.820 -0.335 0.000 2.540 166 A HA 0.775 5.063 4.320 -0.053 0.000 0.297 166 A C -1.450 175.868 177.584 -0.444 0.000 1.056 166 A CA -0.375 51.521 52.037 -0.235 0.000 0.700 166 A CB 0.885 19.817 19.000 -0.113 0.000 1.280 166 A HN 0.250 nan 8.150 nan 0.000 0.398 167 F N 2.436 122.273 119.950 -0.188 0.000 2.359 167 F HA 0.517 5.012 4.527 -0.053 0.000 0.370 167 F C 0.326 176.022 175.800 -0.174 0.000 1.077 167 F CA -0.537 57.383 58.000 -0.134 0.000 1.136 167 F CB 1.893 40.861 39.000 -0.053 0.000 1.387 167 F HN 0.566 nan 8.300 nan 0.000 0.468 168 V N 0.679 120.534 119.914 -0.098 0.000 2.925 168 V HA 0.722 4.810 4.120 -0.053 0.000 0.311 168 V C -2.926 173.134 176.094 -0.057 0.000 1.104 168 V CA -3.259 58.938 62.300 -0.173 0.000 0.954 168 V CB 2.136 33.638 31.823 -0.535 0.000 1.022 168 V HN 0.154 nan 8.190 nan 0.000 0.427 169 P HA 0.020 nan 4.420 nan 0.000 0.266 169 P C -0.020 177.319 177.300 0.066 0.000 1.193 169 P CA 0.234 63.367 63.100 0.055 0.000 0.770 169 P CB 0.228 31.969 31.700 0.068 0.000 0.836 170 N N 1.484 120.244 118.700 0.100 0.000 2.356 170 N HA -0.093 4.615 4.740 -0.053 0.000 0.252 170 N C 1.315 176.893 175.510 0.113 0.000 1.241 170 N CA 0.735 53.836 53.050 0.085 0.000 0.861 170 N CB 0.578 39.166 38.487 0.169 0.000 1.075 170 N HN 0.381 nan 8.380 nan 0.000 0.461 171 S N 3.020 118.735 115.700 0.026 0.000 2.400 171 S HA -0.091 4.347 4.470 -0.053 0.000 0.232 171 S C 1.589 176.358 174.600 0.281 0.000 1.025 171 S CA 1.144 59.411 58.200 0.111 0.000 0.993 171 S CB -0.827 62.368 63.200 -0.008 0.000 0.808 171 S HN 0.991 nan 8.310 nan 0.000 0.478 172 G N 1.829 110.853 108.800 0.374 0.000 2.686 172 G HA2 -0.436 3.492 3.960 -0.053 0.000 0.329 172 G HA3 -0.436 3.492 3.960 -0.053 0.000 0.329 172 G C 1.136 176.365 174.900 0.548 0.000 1.187 172 G CA 1.830 47.235 45.100 0.507 0.000 0.965 172 G HN 1.587 nan 8.290 nan 0.000 0.549 173 S N 1.136 117.074 115.700 0.396 0.000 2.575 173 S HA 0.698 5.136 4.470 -0.053 0.000 0.215 173 S C 1.078 175.874 174.600 0.327 0.000 0.966 173 S CA 1.121 59.515 58.200 0.323 0.000 0.911 173 S CB 0.251 63.571 63.200 0.200 0.000 0.780 173 S HN 1.874 nan 8.310 nan 0.000 0.514 178 F N 3.174 123.193 119.950 0.116 0.000 2.578 178 F HA 0.381 4.876 4.527 -0.055 0.000 0.376 178 F C 1.212 177.217 175.800 0.341 0.000 1.085 178 F CA 1.130 59.252 58.000 0.202 0.000 1.260 178 F CB 0.968 40.070 39.000 0.171 0.000 1.095 178 F HN 0.703 nan 8.300 nan 0.000 0.573 179 A N 4.405 127.021 122.820 -0.340 0.000 2.822 179 A HA -0.357 3.932 4.320 -0.053 0.000 0.287 179 A C 1.682 179.406 177.584 0.234 0.000 1.479 179 A CA 1.239 53.192 52.037 -0.139 0.000 0.779 179 A CB -2.606 16.345 19.000 -0.082 0.000 1.022 179 A HN 0.977 nan 8.150 nan 0.000 0.532 180 Q N -0.349 119.581 119.800 0.217 0.000 2.152 180 Q HA -0.235 4.073 4.340 -0.053 0.000 0.206 180 Q C 1.033 177.181 176.000 0.248 0.000 0.985 180 Q CA 2.165 58.113 55.803 0.243 0.000 0.863 180 Q CB -0.033 28.720 28.738 0.026 0.000 0.904 180 Q HN 0.767 nan 8.270 nan 0.000 0.422 181 D N -1.235 119.238 120.400 0.122 0.000 2.349 181 D HA 0.018 4.626 4.640 -0.053 0.000 0.214 181 D C 0.942 177.273 176.300 0.051 0.000 1.063 181 D CA 0.298 54.346 54.000 0.081 0.000 0.847 181 D CB 0.437 41.256 40.800 0.031 0.000 0.933 181 D HN 0.409 nan 8.370 nan 0.000 0.513 182 Q N 0.095 119.919 119.800 0.041 0.000 2.548 182 Q HA 0.299 4.608 4.340 -0.053 0.000 0.230 182 Q C 0.807 176.749 176.000 -0.096 0.000 0.899 182 Q CA 0.071 55.855 55.803 -0.033 0.000 0.936 182 Q CB 0.639 29.340 28.738 -0.061 0.000 1.114 182 Q HN 0.046 nan 8.270 nan 0.000 0.606 183 A N 1.068 123.785 122.820 -0.172 0.000 2.332 183 A HA 0.084 4.372 4.320 -0.053 0.000 0.258 183 A C -0.018 177.299 177.584 -0.445 0.000 1.087 183 A CA -0.118 51.639 52.037 -0.468 0.000 0.802 183 A CB 0.243 18.664 19.000 -0.965 0.000 1.042 183 A HN 0.172 nan 8.150 nan 0.000 0.489 184 D N -0.218 119.911 120.400 -0.452 0.000 2.338 184 D HA 0.344 4.952 4.640 -0.053 0.000 0.208 184 D C 0.383 176.521 176.300 -0.270 0.000 0.997 184 D CA 1.450 55.292 54.000 -0.263 0.000 0.880 184 D CB 0.474 41.157 40.800 -0.195 0.000 0.980 184 D HN 0.680 nan 8.370 nan 0.000 0.509 185 A N 0.114 122.610 122.820 -0.540 0.000 2.547 185 A HA 0.508 4.796 4.320 -0.053 0.000 0.297 185 A C -1.752 175.508 177.584 -0.540 0.000 1.056 185 A CA -0.729 51.123 52.037 -0.310 0.000 0.688 185 A CB 1.533 20.408 19.000 -0.209 0.000 1.282 185 A HN 0.021 nan 8.150 nan 0.000 0.400 186 W N 2.218 123.439 121.300 -0.131 0.000 2.702 186 W HA 0.449 5.080 4.660 -0.047 0.000 0.331 186 W C -0.936 175.492 176.519 -0.152 0.000 1.049 186 W CA -0.732 56.514 57.345 -0.164 0.000 1.230 186 W CB 1.741 31.074 29.460 -0.211 0.000 1.408 186 W HN 0.391 nan 8.180 nan 0.000 0.492 187 I N 2.997 123.579 120.570 0.021 0.000 2.312 187 I HA 0.231 4.369 4.170 -0.053 0.000 0.291 187 I C 0.564 176.591 176.117 -0.149 0.000 1.031 187 I CA 0.435 61.710 61.300 -0.042 0.000 1.293 187 I CB 0.440 38.429 38.000 -0.018 0.000 1.403 187 I HN 0.294 nan 8.210 nan 0.000 0.484 188 T N 5.370 119.795 114.554 -0.216 0.000 2.590 188 T HA 0.576 4.894 4.350 -0.053 0.000 0.282 188 T C -1.773 172.699 174.700 -0.381 0.000 0.989 188 T CA -0.453 61.445 62.100 -0.337 0.000 1.091 188 T CB 0.804 69.530 68.868 -0.237 0.000 1.460 188 T HN 0.409 nan 8.240 nan 0.000 0.499 189 W N 0.799 122.151 121.300 0.086 0.000 2.627 189 W HA 0.521 5.149 4.660 -0.053 0.000 0.339 189 W C 1.100 177.660 176.519 0.069 0.000 1.058 189 W CA -0.866 56.516 57.345 0.062 0.000 1.223 189 W CB 1.027 30.524 29.460 0.062 0.000 1.389 189 W HN 0.547 nan 8.180 nan 0.000 0.541 190 I N 2.408 123.142 120.570 0.273 0.000 2.248 190 I HA -0.333 3.805 4.170 -0.053 0.000 0.248 190 I C 2.183 178.357 176.117 0.096 0.000 1.107 190 I CA 2.115 63.496 61.300 0.135 0.000 1.373 190 I CB -0.537 37.497 38.000 0.056 0.000 1.055 190 I HN 0.542 nan 8.210 nan 0.000 0.418 191 D N -1.266 119.135 120.400 0.002 0.000 2.218 191 D HA -0.311 4.297 4.640 -0.053 0.000 0.204 191 D C 2.085 178.498 176.300 0.189 0.000 0.976 191 D CA 1.093 55.087 54.000 -0.009 0.000 0.853 191 D CB -1.053 39.607 40.800 -0.234 0.000 0.939 191 D HN 0.618 nan 8.370 nan 0.000 0.481 192 W N 1.722 123.103 121.300 0.135 0.000 2.358 192 W HA -0.153 4.486 4.660 -0.035 0.000 0.303 192 W C 2.854 179.421 176.519 0.078 0.000 1.208 192 W CA 2.195 59.621 57.345 0.135 0.000 1.274 192 W CB -0.241 29.309 29.460 0.149 0.000 1.138 192 W HN -0.055 nan 8.180 nan 0.000 0.515 193 S N 0.184 116.102 115.700 0.363 0.000 2.368 193 S HA -0.185 4.254 4.470 -0.053 0.000 0.225 193 S C 2.006 176.604 174.600 -0.003 0.000 1.030 193 S CA 1.474 59.792 58.200 0.196 0.000 0.999 193 S CB -0.398 62.925 63.200 0.205 0.000 0.844 193 S HN 0.118 nan 8.310 nan 0.000 0.459 194 K N 1.103 121.509 120.400 0.009 0.000 2.097 194 K HA 0.070 4.359 4.320 -0.053 0.000 0.206 194 K C 2.292 178.851 176.600 -0.068 0.000 1.049 194 K CA 1.188 57.447 56.287 -0.047 0.000 0.933 194 K CB -0.731 31.749 32.500 -0.033 0.000 0.717 194 K HN 0.332 nan 8.250 nan 0.000 0.442 195 S N 1.117 116.794 115.700 -0.038 0.000 2.461 195 S HA 0.010 4.448 4.470 -0.053 0.000 0.228 195 S C 0.699 175.134 174.600 -0.276 0.000 1.005 195 S CA 0.487 58.640 58.200 -0.079 0.000 0.942 195 S CB 0.044 63.147 63.200 -0.160 0.000 0.776 195 S HN 0.293 nan 8.310 nan 0.000 0.514 196 N N 1.292 119.734 118.700 -0.429 0.000 2.723 196 N HA 0.175 4.883 4.740 -0.053 0.000 0.290 196 N C -2.497 172.850 175.510 -0.272 0.000 1.882 196 N CA -0.864 51.891 53.050 -0.491 0.000 0.851 196 N CB 1.398 39.226 38.487 -1.098 0.000 1.234 196 N HN 0.228 nan 8.380 nan 0.000 0.491 197 P HA -0.045 nan 4.420 nan 0.000 0.225 197 P C 0.239 177.507 177.300 -0.053 0.000 1.148 197 P CA 1.096 64.143 63.100 -0.088 0.000 0.779 197 P CB 0.493 32.142 31.700 -0.086 0.000 0.780 198 D N -0.407 119.955 120.400 -0.063 0.000 2.339 198 D HA 0.148 4.756 4.640 -0.053 0.000 0.217 198 D C 0.769 177.067 176.300 -0.004 0.000 1.050 198 D CA 0.243 54.226 54.000 -0.029 0.000 0.856 198 D CB 0.323 41.104 40.800 -0.032 0.000 0.922 198 D HN 0.308 nan 8.370 nan 0.000 0.518 199 I N 0.573 121.147 120.570 0.007 0.000 2.355 199 I HA 0.383 4.521 4.170 -0.053 0.000 0.288 199 I C 1.102 177.290 176.117 0.118 0.000 0.999 199 I CA -0.496 60.847 61.300 0.072 0.000 1.163 199 I CB 1.344 39.428 38.000 0.138 0.000 1.316 199 I HN -0.022 nan 8.210 nan 0.000 0.454 200 G N 4.953 113.801 108.800 0.079 0.000 2.697 200 G HA2 -0.185 3.743 3.960 -0.053 0.000 0.240 200 G HA3 -0.185 3.743 3.960 -0.053 0.000 0.240 200 G C -0.382 174.572 174.900 0.090 0.000 1.346 200 G CA -0.631 44.521 45.100 0.087 0.000 0.887 200 G HN 0.568 nan 8.290 nan 0.000 0.569 201 T N 0.587 115.200 114.554 0.098 0.000 2.879 201 T HA 0.726 5.044 4.350 -0.053 0.000 0.290 201 T C 0.404 175.160 174.700 0.093 0.000 0.993 201 T CA 0.582 62.732 62.100 0.082 0.000 0.975 201 T CB 1.603 70.511 68.868 0.066 0.000 0.981 201 T HN 1.815 nan 8.240 nan 0.000 0.439 202 A N 2.925 125.797 122.820 0.086 0.000 2.363 202 A HA 0.690 4.978 4.320 -0.053 0.000 0.270 202 A C -0.227 177.398 177.584 0.068 0.000 1.121 202 A CA -0.402 51.687 52.037 0.087 0.000 0.800 202 A CB 0.304 19.355 19.000 0.086 0.000 1.052 202 A HN 0.679 nan 8.150 nan 0.000 0.493 203 V N 2.293 122.247 119.914 0.066 0.000 2.487 203 V HA 0.565 4.653 4.120 -0.053 0.000 0.298 203 V C 0.643 176.767 176.094 0.050 0.000 1.028 203 V CA -0.464 61.868 62.300 0.054 0.000 0.860 203 V CB 1.356 33.209 31.823 0.050 0.000 0.991 203 V HN 1.189 nan 8.190 nan 0.000 0.427 204 A N 5.974 128.822 122.820 0.046 0.000 2.440 204 A HA 0.625 4.913 4.320 -0.053 0.000 0.251 204 A C -0.105 177.500 177.584 0.036 0.000 1.089 204 A CA -0.099 51.965 52.037 0.044 0.000 0.779 204 A CB 0.013 19.042 19.000 0.049 0.000 1.022 204 A HN 0.777 nan 8.150 nan 0.000 0.492 205 I N 1.411 121.995 120.570 0.023 0.000 2.581 205 I HA 0.100 4.238 4.170 -0.053 0.000 0.288 205 I C 0.329 176.456 176.117 0.017 0.000 1.047 205 I CA -0.371 60.936 61.300 0.012 0.000 1.374 205 I CB 0.856 38.846 38.000 -0.017 0.000 1.423 205 I HN 0.697 nan 8.210 nan 0.000 0.549 206 E N 4.661 124.872 120.200 0.019 0.000 2.765 206 E HA -0.118 4.201 4.350 -0.053 0.000 0.256 206 E C 0.564 177.181 176.600 0.028 0.000 0.935 206 E CA 0.527 56.941 56.400 0.025 0.000 0.954 206 E CB 0.202 29.913 29.700 0.020 0.000 0.908 206 E HN 0.361 nan 8.360 nan 0.000 0.500 207 K N 2.137 122.567 120.400 0.049 0.000 2.209 207 K HA -0.151 4.137 4.320 -0.053 0.000 0.204 207 K C 0.896 177.539 176.600 0.072 0.000 1.048 207 K CA 1.369 57.703 56.287 0.079 0.000 0.940 207 K CB 0.072 32.629 32.500 0.095 0.000 0.729 207 K HN 0.556 nan 8.250 nan 0.000 0.451 208 D N -0.016 120.411 120.400 0.046 0.000 2.349 208 D HA -0.095 4.514 4.640 -0.053 0.000 0.224 208 D C 1.367 177.680 176.300 0.021 0.000 1.029 208 D CA 0.613 54.635 54.000 0.037 0.000 0.879 208 D CB -0.013 40.803 40.800 0.027 0.000 0.906 208 D HN 0.211 nan 8.370 nan 0.000 0.528 209 L N -0.357 120.872 121.223 0.009 0.000 2.653 209 L HA 0.227 4.535 4.340 -0.053 0.000 0.230 209 L C 0.992 177.839 176.870 -0.038 0.000 1.055 209 L CA -0.196 54.632 54.840 -0.019 0.000 0.880 209 L CB 0.516 42.557 42.059 -0.031 0.000 1.195 209 L HN -0.076 nan 8.230 nan 0.000 0.492 210 V N 2.151 122.035 119.914 -0.050 0.000 2.872 210 V HA 0.123 4.211 4.120 -0.053 0.000 0.307 210 V C 0.036 176.019 176.094 -0.185 0.000 1.072 210 V CA -0.326 61.888 62.300 -0.144 0.000 1.148 210 V CB 1.595 33.289 31.823 -0.216 0.000 0.954 210 V HN 0.053 nan 8.190 nan 0.000 0.490 211 V N 4.807 124.599 119.914 -0.203 0.000 2.881 211 V HA 0.683 4.771 4.120 -0.053 0.000 0.316 211 V C -1.249 174.716 176.094 -0.215 0.000 1.070 211 V CA -0.890 61.345 62.300 -0.109 0.000 0.976 211 V CB 1.715 33.570 31.823 0.053 0.000 1.038 211 V HN 0.732 nan 8.190 nan 0.000 0.446 212 Y N 1.640 122.043 120.300 0.172 0.000 2.376 212 Y HA 0.808 5.325 4.550 -0.055 0.000 0.340 212 Y C 0.435 176.429 175.900 0.156 0.000 0.965 212 Y CA -0.691 57.527 58.100 0.196 0.000 1.078 212 Y CB 2.015 40.496 38.460 0.036 0.000 1.193 212 Y HN 0.609 nan 8.280 nan 0.000 0.452 213 R N 0.364 120.997 120.500 0.222 0.000 2.888 213 R HA 0.686 4.995 4.340 -0.053 0.000 0.266 213 R C -0.679 175.696 176.300 0.126 0.000 1.020 213 R CA -1.063 55.090 56.100 0.088 0.000 0.963 213 R CB 2.120 32.403 30.300 -0.028 0.000 1.197 213 R HN 0.748 nan 8.270 nan 0.000 0.481 214 T N -1.545 113.110 114.554 0.169 0.000 2.943 214 T HA 0.458 4.777 4.350 -0.053 0.000 0.284 214 T C -0.422 174.473 174.700 0.325 0.000 1.015 214 T CA -0.630 61.641 62.100 0.284 0.000 1.042 214 T CB 1.029 70.007 68.868 0.184 0.000 1.055 214 T HN 0.382 nan 8.240 nan 0.000 0.500 215 F N 3.031 123.099 119.950 0.196 0.000 2.394 215 F HA 0.593 5.094 4.527 -0.043 0.000 0.340 215 F C -0.216 175.558 175.800 -0.043 0.000 1.105 215 F CA -0.612 57.348 58.000 -0.065 0.000 1.124 215 F CB 0.820 39.484 39.000 -0.559 0.000 1.145 215 F HN 0.941 nan 8.300 nan 0.000 0.505 216 N N 3.587 121.742 118.700 -0.907 0.000 2.647 216 N HA 0.672 5.381 4.740 -0.053 0.000 0.266 216 N C -1.692 173.357 175.510 -0.769 0.000 1.373 216 N CA -0.707 51.958 53.050 -0.641 0.000 0.807 216 N CB 1.923 40.254 38.487 -0.261 0.000 1.513 216 N HN 0.473 nan 8.380 nan 0.000 0.505 217 V N -3.017 116.680 119.914 -0.362 0.000 3.007 217 V HA 0.750 4.838 4.120 -0.053 0.000 0.311 217 V C -0.814 175.245 176.094 -0.057 0.000 1.120 217 V CA -0.875 61.325 62.300 -0.165 0.000 0.980 217 V CB 1.728 33.529 31.823 -0.036 0.000 1.033 217 V HN 0.893 nan 8.190 nan 0.000 0.429 218 I N 2.164 122.742 120.570 0.013 0.000 2.534 218 I HA 0.841 4.979 4.170 -0.053 0.000 0.288 218 I C 0.118 176.367 176.117 0.221 0.000 1.077 218 I CA -0.676 60.680 61.300 0.095 0.000 1.051 218 I CB 1.722 39.778 38.000 0.094 0.000 1.234 218 I HN 1.174 nan 8.210 nan 0.000 0.425 219 A N 7.011 129.937 122.820 0.177 0.000 2.316 219 A HA 0.451 4.739 4.320 -0.053 0.000 0.284 219 A C -0.280 177.327 177.584 0.038 0.000 1.115 219 A CA -0.599 51.526 52.037 0.148 0.000 0.812 219 A CB 0.543 19.585 19.000 0.070 0.000 1.064 219 A HN 0.784 nan 8.150 nan 0.000 0.489 220 K N 1.961 122.234 120.400 -0.212 0.000 2.336 220 K HA 0.143 4.431 4.320 -0.053 0.000 0.262 220 K C -0.528 175.845 176.600 -0.379 0.000 0.992 220 K CA -0.290 55.520 56.287 -0.794 0.000 0.927 220 K CB 0.488 32.510 32.500 -0.796 0.000 0.956 220 K HN 0.519 nan 8.250 nan 0.000 0.495 221 E N 0.889 120.859 120.200 -0.383 0.000 2.480 221 E HA 0.013 4.332 4.350 -0.053 0.000 0.258 221 E C 0.835 177.347 176.600 -0.147 0.000 0.984 221 E CA 1.387 57.676 56.400 -0.185 0.000 0.930 221 E CB 0.517 30.132 29.700 -0.143 0.000 0.936 221 E HN 0.928 nan 8.360 nan 0.000 0.466 222 G N 2.390 111.137 108.800 -0.087 0.000 2.147 222 G HA2 -0.293 3.636 3.960 -0.053 0.000 0.244 222 G HA3 -0.293 3.636 3.960 -0.053 0.000 0.244 222 G C 0.515 175.383 174.900 -0.054 0.000 1.005 222 G CA 0.132 45.196 45.100 -0.059 0.000 0.713 222 G HN 0.807 nan 8.290 nan 0.000 0.515 223 A N 0.338 123.122 122.820 -0.060 0.000 2.565 223 A HA 0.558 4.846 4.320 -0.053 0.000 0.237 223 A C 1.336 178.917 177.584 -0.005 0.000 1.053 223 A CA 1.074 53.090 52.037 -0.034 0.000 0.755 223 A CB 0.112 19.101 19.000 -0.017 0.000 0.980 223 A HN 2.157 nan 8.150 nan 0.000 0.506 224 S N 1.894 117.598 115.700 0.007 0.000 2.580 224 S HA 0.097 4.535 4.470 -0.053 0.000 0.266 224 S C 1.119 175.740 174.600 0.034 0.000 1.354 224 S CA 0.423 58.634 58.200 0.019 0.000 1.008 224 S CB 0.675 63.888 63.200 0.022 0.000 0.898 224 S HN 0.807 nan 8.310 nan 0.000 0.555 225 K N 0.856 121.277 120.400 0.036 0.000 2.063 225 K HA -0.175 4.113 4.320 -0.053 0.000 0.208 225 K C 2.098 178.743 176.600 0.075 0.000 1.048 225 K CA 1.911 58.227 56.287 0.049 0.000 0.928 225 K CB -0.320 32.205 32.500 0.042 0.000 0.713 225 K HN 0.793 nan 8.250 nan 0.000 0.442 226 E N -0.537 119.709 120.200 0.077 0.000 2.085 226 E HA -0.175 4.144 4.350 -0.053 0.000 0.194 226 E C 1.931 178.612 176.600 0.135 0.000 0.994 226 E CA 1.745 58.212 56.400 0.113 0.000 0.801 226 E CB -0.047 29.703 29.700 0.084 0.000 0.743 226 E HN 0.362 nan 8.360 nan 0.000 0.453 227 T N 1.129 115.742 114.554 0.099 0.000 2.674 227 T HA -0.182 4.136 4.350 -0.053 0.000 0.265 227 T C 1.859 176.639 174.700 0.132 0.000 1.039 227 T CA 1.323 63.492 62.100 0.114 0.000 1.150 227 T CB -0.196 68.718 68.868 0.078 0.000 0.864 227 T HN 0.197 nan 8.240 nan 0.000 0.427 228 Q N 0.725 120.582 119.800 0.094 0.000 2.096 228 Q HA -0.146 4.162 4.340 -0.053 0.000 0.204 228 Q C 2.119 178.173 176.000 0.089 0.000 0.982 228 Q CA 1.436 57.286 55.803 0.078 0.000 0.850 228 Q CB -0.188 28.584 28.738 0.056 0.000 0.901 228 Q HN 0.430 nan 8.270 nan 0.000 0.422 229 D N 0.033 120.507 120.400 0.123 0.000 2.144 229 D HA -0.142 4.466 4.640 -0.053 0.000 0.199 229 D C 1.458 177.837 176.300 0.131 0.000 0.984 229 D CA 0.803 54.898 54.000 0.158 0.000 0.834 229 D CB -0.223 40.711 40.800 0.224 0.000 0.955 229 D HN 0.144 nan 8.370 nan 0.000 0.465 230 F N 1.159 121.058 119.950 -0.086 0.000 2.186 230 F HA -0.043 4.443 4.527 -0.068 0.000 0.299 230 F C 2.101 177.830 175.800 -0.119 0.000 1.090 230 F CA 0.752 58.542 58.000 -0.351 0.000 1.307 230 F CB -0.234 38.529 39.000 -0.396 0.000 1.019 230 F HN -0.143 nan 8.300 nan 0.000 0.489 231 I N 0.202 120.738 120.570 -0.057 0.000 2.208 231 I HA -0.344 3.794 4.170 -0.053 0.000 0.245 231 I C 2.675 178.726 176.117 -0.110 0.000 1.097 231 I CA 1.317 62.565 61.300 -0.086 0.000 1.363 231 I CB -0.888 37.126 38.000 0.022 0.000 1.051 231 I HN 0.219 nan 8.210 nan 0.000 0.413 232 A N -0.081 122.713 122.820 -0.043 0.000 1.902 232 A HA -0.295 3.994 4.320 -0.053 0.000 0.217 232 A C 2.284 179.855 177.584 -0.022 0.000 1.181 232 A CA 1.548 53.579 52.037 -0.010 0.000 0.623 232 A CB -1.080 17.948 19.000 0.046 0.000 0.818 232 A HN 0.536 nan 8.150 nan 0.000 0.443 233 Y N 0.586 120.764 120.300 -0.202 0.000 2.333 233 Y HA -0.096 4.414 4.550 -0.067 0.000 0.290 233 Y C 1.758 177.516 175.900 -0.236 0.000 1.144 233 Y CA 1.367 59.343 58.100 -0.206 0.000 1.228 233 Y CB -0.239 38.026 38.460 -0.324 0.000 0.985 233 Y HN 0.241 nan 8.280 nan 0.000 0.542 234 L N -1.096 119.949 121.223 -0.298 0.000 2.362 234 L HA -0.144 4.164 4.340 -0.053 0.000 0.219 234 L C 1.740 178.602 176.870 -0.013 0.000 1.134 234 L CA 1.163 55.912 54.840 -0.151 0.000 0.807 234 L CB -0.355 41.670 42.059 -0.056 0.000 0.927 234 L HN 0.071 nan 8.230 nan 0.000 0.447 235 S N -1.125 114.520 115.700 -0.090 0.000 2.554 235 S HA 0.067 4.505 4.470 -0.053 0.000 0.226 235 S C 0.873 175.424 174.600 -0.082 0.000 0.980 235 S CA -0.243 57.915 58.200 -0.069 0.000 0.939 235 S CB 0.203 63.348 63.200 -0.091 0.000 0.832 235 S HN 0.484 nan 8.310 nan 0.000 0.486 236 S N 1.490 117.084 115.700 -0.177 0.000 2.600 236 S HA 0.274 4.713 4.470 -0.053 0.000 0.265 236 S C 0.989 175.504 174.600 -0.141 0.000 1.325 236 S CA -0.539 57.551 58.200 -0.184 0.000 1.002 236 S CB 0.714 63.704 63.200 -0.349 0.000 0.921 236 S HN 0.228 nan 8.310 nan 0.000 0.554 237 K N 1.010 121.363 120.400 -0.080 0.000 2.103 237 K HA -0.144 4.144 4.320 -0.053 0.000 0.207 237 K C 2.110 178.672 176.600 -0.065 0.000 1.048 237 K CA 1.790 58.052 56.287 -0.041 0.000 0.930 237 K CB -0.233 32.259 32.500 -0.012 0.000 0.716 237 K HN 0.713 nan 8.250 nan 0.000 0.444 238 E N 0.594 120.726 120.200 -0.113 0.000 2.051 238 E HA -0.181 4.137 4.350 -0.053 0.000 0.192 238 E C 2.083 178.582 176.600 -0.169 0.000 0.991 238 E CA 1.130 57.467 56.400 -0.106 0.000 0.799 238 E CB -0.088 29.588 29.700 -0.040 0.000 0.748 238 E HN 0.342 nan 8.360 nan 0.000 0.449 239 A N 1.492 124.116 122.820 -0.326 0.000 1.898 239 A HA -0.195 4.093 4.320 -0.053 0.000 0.216 239 A C 1.917 179.482 177.584 -0.032 0.000 1.181 239 A CA 1.301 53.184 52.037 -0.257 0.000 0.620 239 A CB -0.253 18.552 19.000 -0.324 0.000 0.819 239 A HN 0.040 nan 8.150 nan 0.000 0.442 240 K N -0.651 119.774 120.400 0.042 0.000 2.063 240 K HA -0.200 4.088 4.320 -0.053 0.000 0.208 240 K C 2.033 178.653 176.600 0.035 0.000 1.048 240 K CA 1.611 57.972 56.287 0.124 0.000 0.928 240 K CB -0.119 32.456 32.500 0.126 0.000 0.713 240 K HN 0.375 nan 8.250 nan 0.000 0.442 241 E N 1.038 121.231 120.200 -0.012 0.000 2.106 241 E HA -0.089 4.229 4.350 -0.053 0.000 0.192 241 E C 1.743 178.309 176.600 -0.056 0.000 0.984 241 E CA 0.946 57.329 56.400 -0.029 0.000 0.806 241 E CB -0.050 29.631 29.700 -0.030 0.000 0.750 241 E HN 0.253 nan 8.360 nan 0.000 0.458 242 I N -0.572 119.937 120.570 -0.102 0.000 2.233 242 I HA -0.215 3.923 4.170 -0.053 0.000 0.243 242 I C 1.697 177.745 176.117 -0.115 0.000 1.093 242 I CA 0.640 61.859 61.300 -0.135 0.000 1.380 242 I CB -0.250 37.616 38.000 -0.223 0.000 1.067 242 I HN 0.063 nan 8.210 nan 0.000 0.413 243 F N 1.383 121.187 119.950 -0.243 0.000 2.120 243 F HA -0.275 4.242 4.527 -0.016 0.000 0.300 243 F C 2.581 178.342 175.800 -0.066 0.000 1.095 243 F CA 1.701 59.505 58.000 -0.327 0.000 1.249 243 F CB -0.557 37.837 39.000 -1.010 0.000 0.995 243 F HN -0.034 nan 8.300 nan 0.000 0.480 244 K N 0.801 121.238 120.400 0.062 0.000 2.097 244 K HA -0.206 4.082 4.320 -0.053 0.000 0.206 244 K C 1.975 178.567 176.600 -0.014 0.000 1.049 244 K CA 1.407 57.705 56.287 0.018 0.000 0.933 244 K CB -0.122 32.367 32.500 -0.018 0.000 0.717 244 K HN 0.210 nan 8.250 nan 0.000 0.442 245 K N -0.462 119.901 120.400 -0.061 0.000 2.152 245 K HA -0.177 4.111 4.320 -0.053 0.000 0.206 245 K C 1.395 177.808 176.600 -0.312 0.000 1.048 245 K CA 1.482 57.641 56.287 -0.214 0.000 0.933 245 K CB -0.112 32.191 32.500 -0.330 0.000 0.721 245 K HN 0.281 nan 8.250 nan 0.000 0.447 246 Y N -0.446 119.842 120.300 -0.019 0.000 2.468 246 Y HA 0.146 4.642 4.550 -0.089 0.000 0.268 246 Y C 1.330 177.172 175.900 -0.096 0.000 1.177 246 Y CA 0.317 58.415 58.100 -0.004 0.000 1.265 246 Y CB 0.929 39.453 38.460 0.107 0.000 1.103 246 Y HN 0.256 nan 8.280 nan 0.000 0.522 247 G N -1.438 107.361 108.800 -0.003 0.000 2.175 247 G HA2 -0.269 3.659 3.960 -0.053 0.000 0.244 247 G HA3 -0.269 3.659 3.960 -0.053 0.000 0.244 247 G C -0.310 174.466 174.900 -0.207 0.000 0.982 247 G CA -0.508 44.513 45.100 -0.131 0.000 0.641 247 G HN 0.291 nan 8.290 nan 0.000 0.527 248 W N 1.182 122.451 121.300 -0.051 0.000 2.322 248 W HA 0.785 5.408 4.660 -0.061 0.000 0.307 248 W C 0.909 177.287 176.519 -0.235 0.000 1.220 248 W CA -0.657 56.601 57.345 -0.146 0.000 1.210 248 W CB 0.611 29.946 29.460 -0.209 0.000 1.223 248 W HN 0.102 nan 8.180 nan 0.000 0.511 249 R N 1.411 121.787 120.500 -0.206 0.000 2.892 249 R HA 0.341 4.650 4.340 -0.053 0.000 0.265 249 R C 0.614 176.542 176.300 -0.620 0.000 1.025 249 R CA -0.817 54.990 56.100 -0.489 0.000 0.982 249 R CB 2.023 31.875 30.300 -0.746 0.000 1.185 249 R HN 0.503 nan 8.270 nan 0.000 0.484 250 E N -0.351 119.578 120.200 -0.452 0.000 2.399 250 E HA 0.049 4.367 4.350 -0.053 0.000 0.205 250 E C -0.462 176.200 176.600 0.104 0.000 0.906 250 E CA 0.245 56.529 56.400 -0.193 0.000 0.998 250 E CB 0.691 30.339 29.700 -0.087 0.000 1.002 250 E HN 0.561 nan 8.360 nan 0.000 0.501 251 H N 0.000 119.132 119.070 0.103 0.000 2.539 251 H HA 0.000 4.525 4.556 -0.051 0.000 0.296 251 H CA 0.000 56.167 56.048 0.199 0.000 1.023 251 H CB 0.000 29.816 29.762 0.090 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496