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 1qqd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSMRYFSTS VSWPGRGEPR FIAVGYVDDT QFVRFDSDAA SPRGEPREPW DATA SEQUENCE VEQEGPEYWD RETQKYKRQA QADRVNLRKL RGYYNQSEDG SHTLQRMFGc DATA SEQUENCE DLGPDGRLLR GYNQFAYDGK DYIALNEDLR SWTAADTAAQ ITQRKWEAAR DATA SEQUENCE EAEQRRAYLE GTcVEWLRRY LENGKETLQR AEHPKTHVTH HPVSDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQWDG EDQTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPLT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.256 58.200 0.093 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 H N 2.054 121.152 119.070 0.046 0.000 2.797 3 H HA 0.929 5.492 4.556 0.012 0.000 0.362 3 H C -0.046 175.337 175.328 0.092 0.000 1.183 3 H CA 0.282 56.370 56.048 0.067 0.000 1.197 3 H CB 1.916 31.716 29.762 0.064 0.000 1.835 3 H HN 0.483 nan 8.280 nan 0.000 0.567 4 S N 0.473 116.320 115.700 0.244 0.000 2.587 4 S HA 0.520 4.997 4.470 0.012 0.000 0.269 4 S C -1.306 173.449 174.600 0.257 0.000 1.154 4 S CA -1.043 57.290 58.200 0.221 0.000 0.824 4 S CB 1.526 64.829 63.200 0.172 0.000 1.118 4 S HN 0.611 nan 8.310 nan 0.000 0.462 5 M N 1.428 121.193 119.600 0.275 0.000 2.204 5 M HA 0.725 5.212 4.480 0.012 0.000 0.293 5 M C -1.692 174.778 176.300 0.283 0.000 0.994 5 M CA -0.260 55.243 55.300 0.338 0.000 0.925 5 M CB 1.648 34.500 32.600 0.420 0.000 1.577 5 M HN 0.841 nan 8.290 nan 0.000 0.439 6 R N 2.574 123.191 120.500 0.196 0.000 2.744 6 R HA 0.640 4.987 4.340 0.012 0.000 0.279 6 R C -2.116 174.025 176.300 -0.265 0.000 0.977 6 R CA -0.384 55.691 56.100 -0.043 0.000 0.906 6 R CB 1.847 32.048 30.300 -0.164 0.000 1.197 6 R HN 0.584 nan 8.270 nan 0.000 0.463 7 Y N 1.659 121.587 120.300 -0.621 0.000 2.429 7 Y HA 0.574 5.130 4.550 0.011 0.000 0.342 7 Y C -0.713 174.730 175.900 -0.762 0.000 1.004 7 Y CA -0.620 57.134 58.100 -0.577 0.000 1.075 7 Y CB 1.487 39.443 38.460 -0.841 0.000 1.214 7 Y HN 0.402 nan 8.280 nan 0.000 0.455 8 F N 1.490 121.448 119.950 0.014 0.000 2.507 8 F HA 0.570 5.103 4.527 0.011 0.000 0.328 8 F C -0.324 175.466 175.800 -0.015 0.000 1.136 8 F CA -0.752 57.249 58.000 0.001 0.000 0.930 8 F CB 1.947 40.957 39.000 0.017 0.000 1.166 8 F HN 0.371 nan 8.300 nan 0.000 0.436 9 S N 1.037 116.801 115.700 0.105 0.000 2.542 9 S HA 0.895 5.372 4.470 0.012 0.000 0.293 9 S C -0.828 173.728 174.600 -0.073 0.000 1.089 9 S CA -0.715 57.440 58.200 -0.075 0.000 0.961 9 S CB 2.117 65.263 63.200 -0.090 0.000 1.062 9 S HN 0.425 nan 8.310 nan 0.000 0.483 10 T N 1.892 116.318 114.554 -0.212 0.000 2.921 10 T HA 0.620 4.977 4.350 0.012 0.000 0.297 10 T C -0.896 173.756 174.700 -0.080 0.000 1.013 10 T CA -0.567 61.486 62.100 -0.079 0.000 0.990 10 T CB 1.662 70.508 68.868 -0.037 0.000 1.023 10 T HN 0.595 nan 8.240 nan 0.000 0.447 11 S N 2.110 117.852 115.700 0.071 0.000 2.552 11 S HA 0.693 5.171 4.470 0.012 0.000 0.314 11 S C -0.515 174.145 174.600 0.102 0.000 1.099 11 S CA -0.640 57.662 58.200 0.171 0.000 1.070 11 S CB 1.132 64.509 63.200 0.295 0.000 0.998 11 S HN 0.518 nan 8.310 nan 0.000 0.474 12 V N 3.250 123.214 119.914 0.084 0.000 2.604 12 V HA 0.673 4.800 4.120 0.012 0.000 0.305 12 V C -0.052 176.001 176.094 -0.067 0.000 1.043 12 V CA -0.848 61.428 62.300 -0.039 0.000 0.888 12 V CB 2.038 33.843 31.823 -0.029 0.000 0.995 12 V HN 0.911 nan 8.190 nan 0.000 0.429 13 S N 2.508 118.075 115.700 -0.222 0.000 2.549 13 S HA 0.809 5.286 4.470 0.012 0.000 0.297 13 S C -1.432 172.898 174.600 -0.450 0.000 1.115 13 S CA -0.665 57.442 58.200 -0.155 0.000 1.059 13 S CB 1.364 64.549 63.200 -0.025 0.000 1.046 13 S HN 0.600 nan 8.310 nan 0.000 0.506 14 W N 0.724 122.042 121.300 0.030 0.000 2.915 14 W HA 0.484 5.153 4.660 0.015 0.000 0.337 14 W C -2.853 173.675 176.519 0.014 0.000 1.102 14 W CA -2.263 55.086 57.345 0.006 0.000 1.224 14 W CB 1.306 30.768 29.460 0.003 0.000 1.416 14 W HN 0.481 nan 8.180 nan 0.000 0.503 15 P HA 0.129 nan 4.420 nan 0.000 0.262 15 P C 0.762 178.152 177.300 0.150 0.000 1.199 15 P CA 1.753 64.946 63.100 0.155 0.000 0.763 15 P CB 0.429 32.209 31.700 0.133 0.000 0.790 16 G N 2.898 111.765 108.800 0.111 0.000 2.258 16 G HA2 -0.269 3.698 3.960 0.012 0.000 0.233 16 G HA3 -0.269 3.698 3.960 0.012 0.000 0.233 16 G C 0.443 175.398 174.900 0.092 0.000 1.006 16 G CA -0.399 44.753 45.100 0.086 0.000 0.620 16 G HN 0.639 nan 8.290 nan 0.000 0.511 17 R N 1.342 121.923 120.500 0.135 0.000 2.267 17 R HA 0.475 4.822 4.340 0.012 0.000 0.319 17 R C 1.747 178.114 176.300 0.112 0.000 1.067 17 R CA 0.648 56.830 56.100 0.136 0.000 0.936 17 R CB 0.439 30.873 30.300 0.223 0.000 1.006 17 R HN 0.229 nan 8.270 nan 0.000 0.452 18 G N 3.307 112.159 108.800 0.085 0.000 2.404 18 G HA2 -0.139 3.828 3.960 0.012 0.000 0.213 18 G HA3 -0.139 3.828 3.960 0.012 0.000 0.213 18 G C 0.185 175.130 174.900 0.076 0.000 1.189 18 G CA 0.264 45.406 45.100 0.070 0.000 0.796 18 G HN 0.511 nan 8.290 nan 0.000 0.532 19 E N 1.311 121.563 120.200 0.086 0.000 2.216 19 E HA 0.296 4.653 4.350 0.012 0.000 0.279 19 E C -2.207 174.472 176.600 0.132 0.000 0.997 19 E CA -2.175 54.282 56.400 0.095 0.000 0.817 19 E CB 2.113 31.866 29.700 0.088 0.000 1.096 19 E HN 0.103 nan 8.360 nan 0.000 0.393 20 P HA 0.131 nan 4.420 nan 0.000 0.272 20 P C -0.395 177.042 177.300 0.228 0.000 1.240 20 P CA -0.434 62.775 63.100 0.182 0.000 0.791 20 P CB 0.680 32.483 31.700 0.172 0.000 0.978 21 R N 1.654 122.302 120.500 0.246 0.000 2.248 21 R HA 0.285 4.632 4.340 0.012 0.000 0.337 21 R C -1.313 175.151 176.300 0.273 0.000 1.106 21 R CA -0.477 55.770 56.100 0.245 0.000 0.959 21 R CB -1.790 28.656 30.300 0.244 0.000 1.075 21 R HN 0.325 nan 8.270 nan 0.000 0.480 22 F N 5.937 125.990 119.950 0.171 0.000 2.391 22 F HA 0.493 5.026 4.527 0.011 0.000 0.359 22 F C -0.585 175.353 175.800 0.229 0.000 1.122 22 F CA -0.807 57.310 58.000 0.196 0.000 1.120 22 F CB 0.559 39.692 39.000 0.221 0.000 1.142 22 F HN 0.420 nan 8.300 nan 0.000 0.483 23 I N 5.705 126.095 120.570 -0.299 0.000 2.465 23 I HA 0.679 4.856 4.170 0.012 0.000 0.291 23 I C -0.750 175.152 176.117 -0.359 0.000 1.014 23 I CA -0.839 60.355 61.300 -0.177 0.000 1.093 23 I CB 1.788 39.744 38.000 -0.074 0.000 1.267 23 I HN 0.695 nan 8.210 nan 0.000 0.431 24 A N 5.956 128.676 122.820 -0.167 0.000 2.486 24 A HA 0.895 5.222 4.320 0.012 0.000 0.300 24 A C -1.054 176.512 177.584 -0.031 0.000 1.048 24 A CA -0.581 51.400 52.037 -0.095 0.000 0.696 24 A CB 2.031 21.030 19.000 -0.001 0.000 1.278 24 A HN 0.603 nan 8.150 nan 0.000 0.405 25 V N -0.977 118.958 119.914 0.034 0.000 3.049 25 V HA 1.009 5.136 4.120 0.012 0.000 0.309 25 V C -0.028 175.993 176.094 -0.123 0.000 1.148 25 V CA -0.080 62.179 62.300 -0.068 0.000 0.990 25 V CB 1.516 33.311 31.823 -0.047 0.000 1.039 25 V HN 1.727 nan 8.190 nan 0.000 0.430 26 G N 1.410 109.897 108.800 -0.521 0.000 2.482 26 G HA2 0.741 4.708 3.960 0.012 0.000 0.317 26 G HA3 0.741 4.708 3.960 0.012 0.000 0.317 26 G C -2.043 172.495 174.900 -0.605 0.000 1.241 26 G CA -0.696 43.878 45.100 -0.877 0.000 0.967 26 G HN 0.704 nan 8.290 nan 0.000 0.482 27 Y N -0.245 120.052 120.300 -0.006 0.000 2.570 27 Y HA 0.613 5.171 4.550 0.013 0.000 0.345 27 Y C -0.128 176.082 175.900 0.517 0.000 1.014 27 Y CA -0.888 57.428 58.100 0.360 0.000 1.063 27 Y CB 2.932 41.564 38.460 0.287 0.000 1.272 27 Y HN 0.370 nan 8.280 nan 0.000 0.477 28 V N 2.942 123.251 119.914 0.659 0.000 2.443 28 V HA 0.321 4.448 4.120 0.012 0.000 0.293 28 V C -0.460 175.885 176.094 0.418 0.000 1.021 28 V CA -0.904 61.657 62.300 0.435 0.000 0.848 28 V CB 0.943 32.958 31.823 0.320 0.000 0.998 28 V HN 0.966 nan 8.190 nan 0.000 0.424 29 D N 3.758 124.345 120.400 0.312 0.000 3.771 29 D HA -0.257 4.390 4.640 0.012 0.000 0.145 29 D C 0.481 176.943 176.300 0.270 0.000 0.892 29 D CA 2.057 56.187 54.000 0.218 0.000 1.080 29 D CB -0.343 40.589 40.800 0.219 0.000 0.498 29 D HN 0.844 nan 8.370 nan 0.000 0.499 30 D N -0.313 120.286 120.400 0.333 0.000 2.525 30 D HA 0.257 4.904 4.640 0.012 0.000 0.229 30 D C -0.703 176.022 176.300 0.708 0.000 1.202 30 D CA 0.165 54.406 54.000 0.401 0.000 0.828 30 D CB 0.478 41.411 40.800 0.222 0.000 1.008 30 D HN -0.005 nan 8.370 nan 0.000 0.493 31 T N 0.908 115.877 114.554 0.691 0.000 2.770 31 T HA 0.166 4.524 4.350 0.012 0.000 0.297 31 T C -0.250 174.719 174.700 0.450 0.000 0.997 31 T CA -0.608 61.825 62.100 0.555 0.000 0.949 31 T CB 1.435 70.589 68.868 0.476 0.000 0.941 31 T HN 0.038 nan 8.240 nan 0.000 0.457 32 Q N 3.222 123.075 119.800 0.088 0.000 2.293 32 Q HA 0.208 4.555 4.340 0.012 0.000 0.263 32 Q C -0.103 175.836 176.000 -0.102 0.000 1.002 32 Q CA -0.262 55.247 55.803 -0.489 0.000 0.910 32 Q CB 0.198 28.516 28.738 -0.700 0.000 1.185 32 Q HN 0.821 nan 8.270 nan 0.000 0.401 33 F N 3.055 122.858 119.950 -0.245 0.000 2.682 33 F HA 0.520 5.054 4.527 0.011 0.000 0.308 33 F C -0.652 175.039 175.800 -0.181 0.000 1.093 33 F CA -0.531 57.300 58.000 -0.282 0.000 1.244 33 F CB 0.584 39.289 39.000 -0.492 0.000 1.052 33 F HN 0.238 nan 8.300 nan 0.000 0.573 34 V N 1.250 120.838 119.914 -0.542 0.000 3.236 34 V HA 0.649 4.776 4.120 0.012 0.000 0.287 34 V C -1.676 174.267 176.094 -0.251 0.000 1.491 34 V CA -0.970 61.163 62.300 -0.279 0.000 1.037 34 V CB 2.496 34.189 31.823 -0.217 0.000 1.160 34 V HN 0.581 nan 8.190 nan 0.000 0.453 35 R N 3.123 123.562 120.500 -0.102 0.000 2.764 35 R HA 0.862 5.209 4.340 0.012 0.000 0.270 35 R C -2.209 174.051 176.300 -0.066 0.000 1.014 35 R CA -0.683 55.350 56.100 -0.112 0.000 0.904 35 R CB 2.013 32.244 30.300 -0.116 0.000 1.236 35 R HN 0.922 nan 8.270 nan 0.000 0.466 36 F N 1.088 120.880 119.950 -0.263 0.000 2.639 36 F HA 0.372 4.906 4.527 0.012 0.000 0.326 36 F C -2.043 173.684 175.800 -0.123 0.000 1.150 36 F CA -0.665 57.179 58.000 -0.260 0.000 1.057 36 F CB 2.350 40.980 39.000 -0.616 0.000 1.300 36 F HN 0.717 nan 8.300 nan 0.000 0.486 37 D N 3.021 123.099 120.400 -0.536 0.000 2.575 37 D HA 0.194 4.841 4.640 0.012 0.000 0.250 37 D C 0.584 176.674 176.300 -0.351 0.000 1.279 37 D CA 0.195 54.052 54.000 -0.239 0.000 0.925 37 D CB 2.065 42.763 40.800 -0.169 0.000 1.261 37 D HN 0.541 nan 8.370 nan 0.000 0.567 38 S N 2.414 118.136 115.700 0.037 0.000 2.469 38 S HA -0.177 4.300 4.470 0.012 0.000 0.238 38 S C 0.888 175.510 174.600 0.036 0.000 0.998 38 S CA 0.558 58.842 58.200 0.141 0.000 0.957 38 S CB 0.017 63.451 63.200 0.390 0.000 0.764 38 S HN 0.369 nan 8.310 nan 0.000 0.514 39 D N 1.837 122.243 120.400 0.009 0.000 3.134 39 D HA 0.622 5.269 4.640 0.012 0.000 0.248 39 D C -0.278 175.994 176.300 -0.048 0.000 1.273 39 D CA 0.116 54.117 54.000 0.001 0.000 0.904 39 D CB -0.033 40.778 40.800 0.018 0.000 1.089 39 D HN 0.555 nan 8.370 nan 0.000 0.478 40 A N -0.171 122.606 122.820 -0.072 0.000 2.475 40 A HA 0.672 4.999 4.320 0.012 0.000 0.301 40 A C 1.174 178.722 177.584 -0.060 0.000 1.059 40 A CA -0.207 51.779 52.037 -0.086 0.000 0.710 40 A CB 1.322 20.236 19.000 -0.142 0.000 1.288 40 A HN 0.164 nan 8.150 nan 0.000 0.408 41 A N 1.011 123.803 122.820 -0.047 0.000 1.997 41 A HA 0.062 4.389 4.320 0.012 0.000 0.221 41 A C 1.215 178.784 177.584 -0.025 0.000 1.172 41 A CA 2.283 54.302 52.037 -0.030 0.000 0.645 41 A CB -0.521 18.462 19.000 -0.028 0.000 0.813 41 A HN 1.987 nan 8.150 nan 0.000 0.454 42 S N -1.168 114.508 115.700 -0.041 0.000 2.293 42 S HA 0.519 4.996 4.470 0.012 0.000 0.154 42 S C -3.055 171.507 174.600 -0.063 0.000 1.602 42 S CA -1.450 56.732 58.200 -0.029 0.000 1.260 42 S CB 0.682 63.871 63.200 -0.018 0.000 1.270 42 S HN 0.065 nan 8.310 nan 0.000 0.416 43 P HA 0.261 nan 4.420 nan 0.000 0.262 43 P C -0.240 176.982 177.300 -0.131 0.000 1.182 43 P CA 0.111 63.057 63.100 -0.258 0.000 0.761 43 P CB 0.373 31.923 31.700 -0.250 0.000 0.795 44 R N 1.579 121.952 120.500 -0.213 0.000 2.710 44 R HA 0.534 4.881 4.340 0.012 0.000 0.270 44 R C -0.237 176.174 176.300 0.186 0.000 1.021 44 R CA -0.866 55.292 56.100 0.097 0.000 0.889 44 R CB 1.783 32.125 30.300 0.069 0.000 1.243 44 R HN 0.546 nan 8.270 nan 0.000 0.464 45 G N 0.932 110.025 108.800 0.489 0.000 2.355 45 G HA2 0.406 4.373 3.960 0.012 0.000 0.276 45 G HA3 0.406 4.373 3.960 0.012 0.000 0.276 45 G C -0.591 174.556 174.900 0.411 0.000 1.198 45 G CA -0.208 45.249 45.100 0.596 0.000 0.876 45 G HN 0.409 nan 8.290 nan 0.000 0.478 46 E N 3.644 123.956 120.200 0.186 0.000 2.210 46 E HA 0.290 4.647 4.350 0.012 0.000 0.266 46 E C -2.446 174.030 176.600 -0.207 0.000 0.883 46 E CA -1.839 54.467 56.400 -0.156 0.000 0.761 46 E CB 3.055 32.667 29.700 -0.147 0.000 1.156 46 E HN 0.356 nan 8.360 nan 0.000 0.412 47 P HA 0.109 nan 4.420 nan 0.000 0.272 47 P C -0.198 176.986 177.300 -0.193 0.000 1.230 47 P CA -0.343 62.581 63.100 -0.293 0.000 0.788 47 P CB 1.096 32.488 31.700 -0.514 0.000 0.949 48 R N -0.111 120.304 120.500 -0.142 0.000 2.541 48 R HA 0.335 4.683 4.340 0.012 0.000 0.332 48 R C 0.083 176.311 176.300 -0.121 0.000 0.951 48 R CA 0.041 56.061 56.100 -0.132 0.000 1.136 48 R CB 0.752 30.975 30.300 -0.129 0.000 1.449 48 R HN 0.511 nan 8.270 nan 0.000 0.531 49 E N -0.119 119.958 120.200 -0.205 0.000 2.366 49 E HA 0.306 4.663 4.350 0.012 0.000 0.278 49 E C -2.242 174.171 176.600 -0.312 0.000 0.923 49 E CA -1.942 54.311 56.400 -0.246 0.000 0.761 49 E CB 2.803 32.261 29.700 -0.403 0.000 1.231 49 E HN -0.309 nan 8.360 nan 0.000 0.443 50 P HA -0.118 nan 4.420 nan 0.000 0.215 50 P C 1.073 178.388 177.300 0.026 0.000 1.153 50 P CA 1.216 64.310 63.100 -0.011 0.000 0.853 50 P CB -0.066 31.688 31.700 0.090 0.000 0.788 51 W N 0.199 121.534 121.300 0.058 0.000 2.874 51 W HA 0.088 4.754 4.660 0.011 0.000 0.242 51 W C 0.452 177.033 176.519 0.103 0.000 1.285 51 W CA 0.634 58.018 57.345 0.065 0.000 1.379 51 W CB -1.445 28.039 29.460 0.041 0.000 1.137 51 W HN -0.009 nan 8.180 nan 0.000 0.683 52 V N -3.424 116.403 119.914 -0.144 0.000 3.359 52 V HA 0.190 4.318 4.120 0.012 0.000 0.270 52 V C 1.640 177.922 176.094 0.313 0.000 1.583 52 V CA 0.739 63.057 62.300 0.030 0.000 1.019 52 V CB 0.077 31.850 31.823 -0.083 0.000 0.831 52 V HN 0.135 nan 8.190 nan 0.000 0.426 53 E N 1.964 122.225 120.200 0.101 0.000 2.285 53 E HA -0.179 4.178 4.350 0.012 0.000 0.194 53 E C 1.932 178.594 176.600 0.103 0.000 0.997 53 E CA 1.111 57.523 56.400 0.019 0.000 0.845 53 E CB 0.053 29.691 29.700 -0.103 0.000 0.782 53 E HN 0.906 nan 8.360 nan 0.000 0.491 54 Q N 0.479 120.352 119.800 0.123 0.000 2.373 54 Q HA 0.042 4.390 4.340 0.012 0.000 0.206 54 Q C -0.017 176.070 176.000 0.144 0.000 0.942 54 Q CA 0.114 55.988 55.803 0.117 0.000 0.953 54 Q CB 0.220 29.023 28.738 0.109 0.000 1.022 54 Q HN -0.015 nan 8.270 nan 0.000 0.502 55 E N 0.298 120.625 120.200 0.213 0.000 2.248 55 E HA 0.452 4.809 4.350 0.012 0.000 0.272 55 E C -0.163 176.618 176.600 0.302 0.000 1.008 55 E CA -0.299 56.194 56.400 0.154 0.000 0.856 55 E CB 1.120 30.727 29.700 -0.155 0.000 1.120 55 E HN 0.390 nan 8.360 nan 0.000 0.397 56 G N 3.041 111.994 108.800 0.256 0.000 2.670 56 G HA2 -0.003 3.964 3.960 0.012 0.000 0.233 56 G HA3 -0.003 3.964 3.960 0.012 0.000 0.233 56 G C -1.466 173.679 174.900 0.407 0.000 1.251 56 G CA -0.606 44.667 45.100 0.289 0.000 0.849 56 G HN 0.588 nan 8.290 nan 0.000 0.588 57 P HA -0.064 nan 4.420 nan 0.000 0.223 57 P C 1.077 178.546 177.300 0.283 0.000 1.151 57 P CA 0.885 64.165 63.100 0.301 0.000 0.787 57 P CB 0.413 32.225 31.700 0.186 0.000 0.788 58 E N -0.129 120.214 120.200 0.239 0.000 2.028 58 E HA -0.197 4.160 4.350 0.012 0.000 0.191 58 E C 2.185 178.893 176.600 0.181 0.000 0.988 58 E CA 1.015 57.522 56.400 0.178 0.000 0.799 58 E CB -1.383 28.410 29.700 0.156 0.000 0.755 58 E HN 0.316 nan 8.360 nan 0.000 0.447 59 Y N 0.622 120.986 120.300 0.105 0.000 2.014 59 Y HA -0.294 4.263 4.550 0.012 0.000 0.272 59 Y C 2.095 177.938 175.900 -0.096 0.000 1.164 59 Y CA 2.194 60.290 58.100 -0.007 0.000 1.114 59 Y CB -0.770 37.689 38.460 -0.001 0.000 0.961 59 Y HN 0.022 nan 8.280 nan 0.000 0.489 60 W N 0.759 122.205 121.300 0.242 0.000 2.525 60 W HA -0.127 4.540 4.660 0.012 0.000 0.259 60 W C 2.318 178.871 176.519 0.055 0.000 1.253 60 W CA 1.294 58.718 57.345 0.131 0.000 1.262 60 W CB -0.200 29.402 29.460 0.238 0.000 1.122 60 W HN 0.225 nan 8.180 nan 0.000 0.607 61 D N 0.362 120.881 120.400 0.199 0.000 2.213 61 D HA -0.093 4.554 4.640 0.012 0.000 0.205 61 D C 2.160 178.480 176.300 0.034 0.000 0.961 61 D CA 1.003 55.086 54.000 0.138 0.000 0.853 61 D CB 0.184 41.057 40.800 0.122 0.000 0.967 61 D HN 0.300 nan 8.370 nan 0.000 0.496 62 R N 0.357 120.818 120.500 -0.066 0.000 2.161 62 R HA 0.042 4.389 4.340 0.012 0.000 0.213 62 R C 1.858 178.009 176.300 -0.249 0.000 1.055 62 R CA 0.606 56.622 56.100 -0.140 0.000 0.996 62 R CB -0.238 29.969 30.300 -0.155 0.000 0.901 62 R HN -0.129 nan 8.270 nan 0.000 0.456 63 E N 1.098 121.086 120.200 -0.354 0.000 2.106 63 E HA -0.083 4.274 4.350 0.012 0.000 0.192 63 E C 1.545 178.006 176.600 -0.231 0.000 0.984 63 E CA 1.913 58.036 56.400 -0.460 0.000 0.806 63 E CB -0.199 29.112 29.700 -0.649 0.000 0.750 63 E HN 0.351 nan 8.360 nan 0.000 0.458 64 T N 0.105 114.701 114.554 0.069 0.000 2.737 64 T HA -0.167 4.190 4.350 0.012 0.000 0.265 64 T C 1.713 176.474 174.700 0.103 0.000 1.038 64 T CA 1.377 63.659 62.100 0.303 0.000 1.144 64 T CB -0.290 68.769 68.868 0.317 0.000 0.866 64 T HN 0.077 nan 8.240 nan 0.000 0.434 65 Q N 1.213 121.009 119.800 -0.006 0.000 2.152 65 Q HA -0.084 4.263 4.340 0.012 0.000 0.206 65 Q C 2.134 178.039 176.000 -0.158 0.000 0.985 65 Q CA 1.634 57.403 55.803 -0.056 0.000 0.863 65 Q CB -0.188 28.509 28.738 -0.067 0.000 0.904 65 Q HN 0.469 nan 8.270 nan 0.000 0.422 66 K N -1.260 118.968 120.400 -0.287 0.000 2.057 66 K HA -0.169 4.158 4.320 0.012 0.000 0.207 66 K C 2.033 178.374 176.600 -0.432 0.000 1.049 66 K CA 1.494 57.540 56.287 -0.401 0.000 0.931 66 K CB -0.266 31.893 32.500 -0.568 0.000 0.714 66 K HN 0.246 nan 8.250 nan 0.000 0.440 67 Y N 1.742 121.809 120.300 -0.389 0.000 2.145 67 Y HA -0.169 4.387 4.550 0.011 0.000 0.286 67 Y C 2.248 177.720 175.900 -0.713 0.000 1.145 67 Y CA 1.024 58.702 58.100 -0.703 0.000 1.148 67 Y CB -0.304 37.309 38.460 -1.411 0.000 0.981 67 Y HN -0.098 nan 8.280 nan 0.000 0.507 68 K N 0.420 120.661 120.400 -0.265 0.000 2.044 68 K HA -0.209 4.118 4.320 0.012 0.000 0.210 68 K C 2.135 178.636 176.600 -0.166 0.000 1.049 68 K CA 1.447 57.686 56.287 -0.080 0.000 0.927 68 K CB -0.545 31.983 32.500 0.046 0.000 0.713 68 K HN 0.365 nan 8.250 nan 0.000 0.443 69 R N 0.646 121.032 120.500 -0.190 0.000 2.081 69 R HA -0.168 4.179 4.340 0.012 0.000 0.235 69 R C 2.454 178.611 176.300 -0.237 0.000 1.131 69 R CA 1.447 57.440 56.100 -0.179 0.000 0.960 69 R CB -0.141 30.059 30.300 -0.166 0.000 0.856 69 R HN 0.166 nan 8.270 nan 0.000 0.436 70 Q N 0.316 119.898 119.800 -0.364 0.000 2.119 70 Q HA -0.038 4.309 4.340 0.012 0.000 0.201 70 Q C 1.834 177.484 176.000 -0.583 0.000 0.972 70 Q CA 1.825 57.368 55.803 -0.433 0.000 0.847 70 Q CB -0.187 28.258 28.738 -0.488 0.000 0.903 70 Q HN 0.327 nan 8.270 nan 0.000 0.433 71 A N 0.276 122.610 122.820 -0.809 0.000 1.865 71 A HA -0.279 4.048 4.320 0.012 0.000 0.217 71 A C 2.039 179.523 177.584 -0.166 0.000 1.191 71 A CA 1.820 53.543 52.037 -0.524 0.000 0.623 71 A CB -0.704 18.148 19.000 -0.247 0.000 0.826 71 A HN 0.546 nan 8.150 nan 0.000 0.444 72 Q N -0.814 118.908 119.800 -0.131 0.000 2.061 72 Q HA -0.157 4.190 4.340 0.012 0.000 0.204 72 Q C 2.410 178.380 176.000 -0.050 0.000 0.984 72 Q CA 1.539 57.308 55.803 -0.056 0.000 0.846 72 Q CB -0.402 28.306 28.738 -0.050 0.000 0.902 72 Q HN 0.690 nan 8.270 nan 0.000 0.421 73 A N 1.220 123.992 122.820 -0.080 0.000 2.015 73 A HA -0.165 4.162 4.320 0.012 0.000 0.219 73 A C 1.425 178.998 177.584 -0.018 0.000 1.163 73 A CA 1.371 53.378 52.037 -0.049 0.000 0.646 73 A CB -0.206 18.759 19.000 -0.059 0.000 0.806 73 A HN 0.200 nan 8.150 nan 0.000 0.448 74 D N -0.857 119.535 120.400 -0.013 0.000 2.378 74 D HA -0.066 4.582 4.640 0.012 0.000 0.227 74 D C 1.829 178.162 176.300 0.054 0.000 1.012 74 D CA 0.459 54.494 54.000 0.058 0.000 0.905 74 D CB -0.157 40.734 40.800 0.151 0.000 0.895 74 D HN 0.585 nan 8.370 nan 0.000 0.532 75 R N 0.536 121.054 120.500 0.029 0.000 2.093 75 R HA -0.089 4.259 4.340 0.012 0.000 0.224 75 R C 2.040 178.342 176.300 0.003 0.000 1.101 75 R CA 1.069 57.186 56.100 0.029 0.000 0.979 75 R CB 0.132 30.447 30.300 0.025 0.000 0.877 75 R HN 0.163 nan 8.270 nan 0.000 0.441 76 V N -1.285 118.621 119.914 -0.013 0.000 2.649 76 V HA -0.007 4.120 4.120 0.012 0.000 0.248 76 V C 1.562 177.615 176.094 -0.068 0.000 1.054 76 V CA 1.185 63.461 62.300 -0.040 0.000 1.073 76 V CB -0.554 31.246 31.823 -0.038 0.000 0.699 76 V HN 0.223 nan 8.190 nan 0.000 0.463 77 N N 1.243 119.917 118.700 -0.043 0.000 2.120 77 N HA -0.049 4.698 4.740 0.012 0.000 0.188 77 N C 1.878 177.321 175.510 -0.111 0.000 1.024 77 N CA 2.015 55.024 53.050 -0.068 0.000 0.852 77 N CB -0.358 38.131 38.487 0.003 0.000 1.003 77 N HN 0.471 nan 8.380 nan 0.000 0.424 78 L N 0.836 122.033 121.223 -0.043 0.000 2.093 78 L HA -0.064 4.283 4.340 0.012 0.000 0.208 78 L C 2.685 179.506 176.870 -0.081 0.000 1.085 78 L CA 0.764 55.588 54.840 -0.027 0.000 0.755 78 L CB -0.245 41.844 42.059 0.050 0.000 0.904 78 L HN 0.143 nan 8.230 nan 0.000 0.435 79 R N 0.613 121.062 120.500 -0.085 0.000 2.075 79 R HA -0.156 4.191 4.340 0.012 0.000 0.232 79 R C 2.252 178.434 176.300 -0.198 0.000 1.126 79 R CA 1.308 57.347 56.100 -0.102 0.000 0.963 79 R CB 0.045 30.300 30.300 -0.075 0.000 0.858 79 R HN 0.287 nan 8.270 nan 0.000 0.435 80 K N 0.413 120.641 120.400 -0.287 0.000 2.057 80 K HA -0.109 4.218 4.320 0.012 0.000 0.207 80 K C 2.168 178.327 176.600 -0.735 0.000 1.049 80 K CA 1.325 57.290 56.287 -0.536 0.000 0.931 80 K CB -0.171 31.968 32.500 -0.600 0.000 0.714 80 K HN 0.209 nan 8.250 nan 0.000 0.440 81 L N 0.505 121.405 121.223 -0.539 0.000 2.079 81 L HA -0.203 4.144 4.340 0.012 0.000 0.210 81 L C 2.610 179.354 176.870 -0.210 0.000 1.081 81 L CA 1.166 55.736 54.840 -0.449 0.000 0.752 81 L CB -0.346 41.251 42.059 -0.770 0.000 0.896 81 L HN 0.143 nan 8.230 nan 0.000 0.433 82 R N -0.050 120.325 120.500 -0.208 0.000 2.120 82 R HA -0.117 4.231 4.340 0.012 0.000 0.234 82 R C 2.269 178.536 176.300 -0.055 0.000 1.123 82 R CA 1.365 57.398 56.100 -0.112 0.000 0.975 82 R CB -0.463 29.778 30.300 -0.098 0.000 0.866 82 R HN 0.409 nan 8.270 nan 0.000 0.446 83 G N -1.023 107.694 108.800 -0.139 0.000 2.394 83 G HA2 -0.229 3.738 3.960 0.012 0.000 0.214 83 G HA3 -0.229 3.738 3.960 0.012 0.000 0.214 83 G C 0.809 175.721 174.900 0.019 0.000 1.176 83 G CA 0.377 45.422 45.100 -0.093 0.000 0.786 83 G HN 0.239 nan 8.290 nan 0.000 0.533 84 Y N 0.007 120.258 120.300 -0.082 0.000 2.207 84 Y HA -0.070 4.491 4.550 0.017 0.000 0.287 84 Y C 2.040 177.795 175.900 -0.241 0.000 1.156 84 Y CA 0.251 58.244 58.100 -0.179 0.000 1.182 84 Y CB -0.780 37.539 38.460 -0.236 0.000 0.979 84 Y HN 0.323 nan 8.280 nan 0.000 0.521 85 Y N 0.914 121.261 120.300 0.078 0.000 2.485 85 Y HA 0.126 4.681 4.550 0.008 0.000 0.260 85 Y C 0.446 176.360 175.900 0.023 0.000 1.173 85 Y CA -0.612 57.517 58.100 0.049 0.000 1.252 85 Y CB -0.703 37.790 38.460 0.055 0.000 1.123 85 Y HN 0.221 nan 8.280 nan 0.000 0.524 86 N N 1.806 120.577 118.700 0.118 0.000 2.777 86 N HA -0.272 4.475 4.740 0.012 0.000 0.301 86 N C -0.837 174.723 175.510 0.082 0.000 1.107 86 N CA 0.676 53.767 53.050 0.070 0.000 0.790 86 N CB -0.870 37.645 38.487 0.046 0.000 0.980 86 N HN 0.649 nan 8.380 nan 0.000 0.584 87 Q N -0.737 119.104 119.800 0.068 0.000 2.413 87 Q HA 0.544 4.892 4.340 0.012 0.000 0.276 87 Q C -0.149 175.890 176.000 0.064 0.000 1.099 87 Q CA -1.034 54.810 55.803 0.069 0.000 0.814 87 Q CB 1.424 30.195 28.738 0.055 0.000 1.379 87 Q HN 0.462 nan 8.270 nan 0.000 0.436 88 S N 0.721 116.470 115.700 0.082 0.000 2.572 88 S HA -0.015 4.462 4.470 0.012 0.000 0.267 88 S C 0.389 175.048 174.600 0.098 0.000 1.361 88 S CA -0.120 58.126 58.200 0.076 0.000 1.009 88 S CB 0.456 63.698 63.200 0.069 0.000 0.888 88 S HN 0.706 nan 8.310 nan 0.000 0.553 89 E N -0.118 120.127 120.200 0.074 0.000 2.463 89 E HA 0.128 4.485 4.350 0.012 0.000 0.193 89 E C -0.392 176.251 176.600 0.071 0.000 1.041 89 E CA 0.111 56.558 56.400 0.077 0.000 0.879 89 E CB -0.022 29.710 29.700 0.054 0.000 0.997 89 E HN 0.658 nan 8.360 nan 0.000 0.478 90 D N 0.901 121.339 120.400 0.063 0.000 3.133 90 D HA 0.287 4.934 4.640 0.012 0.000 0.288 90 D C -0.276 176.037 176.300 0.022 0.000 1.346 90 D CA 0.002 54.030 54.000 0.047 0.000 0.934 90 D CB 0.198 41.024 40.800 0.042 0.000 1.042 90 D HN 0.066 nan 8.370 nan 0.000 0.506 91 G N -0.799 107.991 108.800 -0.017 0.000 2.646 91 G HA2 0.312 4.279 3.960 0.012 0.000 0.291 91 G HA3 0.312 4.279 3.960 0.012 0.000 0.291 91 G C -1.409 173.248 174.900 -0.406 0.000 1.445 91 G CA -0.469 44.529 45.100 -0.169 0.000 0.814 91 G HN 0.022 nan 8.290 nan 0.000 0.495 92 S N -0.302 115.017 115.700 -0.636 0.000 2.489 92 S HA 0.700 5.177 4.470 0.012 0.000 0.291 92 S C -0.682 173.293 174.600 -1.041 0.000 1.151 92 S CA -0.717 56.953 58.200 -0.884 0.000 1.082 92 S CB 0.404 62.828 63.200 -1.293 0.000 1.019 92 S HN 0.523 nan 8.310 nan 0.000 0.492 93 H N 1.859 120.678 119.070 -0.417 0.000 2.747 93 H HA 0.480 5.044 4.556 0.012 0.000 0.371 93 H C -0.685 174.451 175.328 -0.321 0.000 1.161 93 H CA -0.530 55.297 56.048 -0.369 0.000 1.167 93 H CB 1.929 31.552 29.762 -0.231 0.000 1.732 93 H HN 0.495 nan 8.280 nan 0.000 0.544 94 T N 2.622 117.036 114.554 -0.234 0.000 2.848 94 T HA 0.355 4.712 4.350 0.012 0.000 0.285 94 T C -0.218 174.469 174.700 -0.022 0.000 0.995 94 T CA -0.667 61.359 62.100 -0.123 0.000 0.970 94 T CB 1.403 70.193 68.868 -0.129 0.000 0.976 94 T HN 0.235 nan 8.240 nan 0.000 0.441 95 L N 3.381 124.669 121.223 0.109 0.000 2.325 95 L HA 0.522 4.870 4.340 0.012 0.000 0.281 95 L C -0.740 176.239 176.870 0.181 0.000 1.004 95 L CA -0.551 54.416 54.840 0.210 0.000 0.823 95 L CB 1.465 43.670 42.059 0.243 0.000 1.236 95 L HN 0.642 nan 8.230 nan 0.000 0.415 96 Q N 4.441 124.357 119.800 0.195 0.000 2.342 96 Q HA 0.564 4.911 4.340 0.012 0.000 0.267 96 Q C -1.133 174.958 176.000 0.152 0.000 1.038 96 Q CA -0.675 55.222 55.803 0.157 0.000 0.832 96 Q CB 3.171 31.987 28.738 0.130 0.000 1.323 96 Q HN 0.495 nan 8.270 nan 0.000 0.448 97 R N 2.320 122.860 120.500 0.066 0.000 2.673 97 R HA 0.600 4.947 4.340 0.012 0.000 0.281 97 R C -1.700 174.564 176.300 -0.060 0.000 0.991 97 R CA -0.627 55.395 56.100 -0.129 0.000 0.896 97 R CB 1.603 31.791 30.300 -0.186 0.000 1.201 97 R HN 0.540 nan 8.270 nan 0.000 0.457 98 M N 5.791 125.324 119.600 -0.112 0.000 2.271 98 M HA 0.400 4.888 4.480 0.012 0.000 0.285 98 M C -2.118 174.169 176.300 -0.020 0.000 1.059 98 M CA -0.740 54.446 55.300 -0.190 0.000 0.940 98 M CB 1.531 34.041 32.600 -0.151 0.000 1.636 98 M HN 0.653 nan 8.290 nan 0.000 0.460 99 F N 1.935 121.814 119.950 -0.118 0.000 2.654 99 F HA 0.960 5.493 4.527 0.010 0.000 0.308 99 F C -0.584 175.319 175.800 0.172 0.000 1.108 99 F CA -0.197 57.843 58.000 0.066 0.000 0.957 99 F CB 1.410 40.447 39.000 0.062 0.000 1.309 99 F HN 0.833 nan 8.300 nan 0.000 0.446 100 G N -0.240 108.885 108.800 0.541 0.000 2.324 100 G HA2 0.509 4.476 3.960 0.012 0.000 0.293 100 G HA3 0.509 4.476 3.960 0.012 0.000 0.293 100 G C -1.949 173.214 174.900 0.438 0.000 1.297 100 G CA -0.400 44.976 45.100 0.460 0.000 0.853 100 G HN 1.770 nan 8.290 nan 0.000 0.535 101 c N -0.714 118.087 118.600 0.336 0.000 2.712 101 c HA 0.882 5.460 4.570 0.012 0.000 0.308 101 c C -1.023 173.210 174.090 0.239 0.000 1.201 101 c CA -1.216 55.261 56.329 0.247 0.000 1.554 101 c CB 1.259 43.850 42.510 0.134 0.000 2.117 101 c HN 0.713 nan 8.230 nan 0.000 0.480 102 D N 1.483 122.011 120.400 0.214 0.000 2.248 102 D HA 0.798 5.445 4.640 0.012 0.000 0.246 102 D C -0.634 175.741 176.300 0.125 0.000 1.027 102 D CA -0.111 54.002 54.000 0.188 0.000 0.853 102 D CB 1.623 42.557 40.800 0.223 0.000 1.243 102 D HN 0.447 nan 8.370 nan 0.000 0.462 103 L N 0.886 122.183 121.223 0.124 0.000 2.341 103 L HA 0.761 5.108 4.340 0.012 0.000 0.267 103 L C 1.023 177.951 176.870 0.095 0.000 1.009 103 L CA -0.608 54.287 54.840 0.091 0.000 0.819 103 L CB 1.861 43.969 42.059 0.080 0.000 1.323 103 L HN 0.484 nan 8.230 nan 0.000 0.425 104 G N 0.247 109.087 108.800 0.066 0.000 2.736 104 G HA2 0.492 4.459 3.960 0.012 0.000 0.229 104 G HA3 0.492 4.459 3.960 0.012 0.000 0.229 104 G C -2.026 172.913 174.900 0.065 0.000 1.380 104 G CA -0.714 44.424 45.100 0.063 0.000 1.040 104 G HN 0.511 nan 8.290 nan 0.000 0.568 105 P HA 0.020 nan 4.420 nan 0.000 0.216 105 P C -0.024 177.289 177.300 0.022 0.000 1.150 105 P CA 0.796 63.921 63.100 0.042 0.000 0.837 105 P CB 0.195 31.912 31.700 0.029 0.000 0.786 106 D N -0.188 120.221 120.400 0.015 0.000 2.295 106 D HA 0.137 4.784 4.640 0.012 0.000 0.248 106 D C 0.964 177.263 176.300 -0.002 0.000 1.154 106 D CA -0.004 53.998 54.000 0.002 0.000 0.857 106 D CB 0.745 41.545 40.800 0.001 0.000 1.117 106 D HN -0.043 nan 8.370 nan 0.000 0.468 107 G N 3.579 112.369 108.800 -0.016 0.000 2.729 107 G HA2 -0.042 3.925 3.960 0.012 0.000 0.275 107 G HA3 -0.042 3.925 3.960 0.012 0.000 0.275 107 G C 0.366 175.255 174.900 -0.018 0.000 0.677 107 G CA 0.149 45.233 45.100 -0.026 0.000 2.102 107 G HN 0.331 nan 8.290 nan 0.000 0.567 108 R N 0.074 120.570 120.500 -0.005 0.000 2.739 108 R HA 0.345 4.692 4.340 0.012 0.000 0.271 108 R C -0.862 175.442 176.300 0.006 0.000 1.010 108 R CA -1.139 54.958 56.100 -0.005 0.000 0.897 108 R CB 1.698 31.993 30.300 -0.008 0.000 1.236 108 R HN 0.247 nan 8.270 nan 0.000 0.466 109 L N 2.666 123.889 121.223 0.000 0.000 2.462 109 L HA 0.022 4.369 4.340 0.012 0.000 0.272 109 L C 0.305 177.176 176.870 0.002 0.000 1.166 109 L CA 0.046 54.889 54.840 0.005 0.000 0.880 109 L CB 0.575 42.627 42.059 -0.011 0.000 1.142 109 L HN 0.635 nan 8.230 nan 0.000 0.473 110 L N 5.399 126.632 121.223 0.016 0.000 2.269 110 L HA 0.338 4.685 4.340 0.012 0.000 0.200 110 L C 0.571 177.431 176.870 -0.017 0.000 1.069 110 L CA 0.825 55.671 54.840 0.010 0.000 0.804 110 L CB -0.040 42.041 42.059 0.036 0.000 0.987 110 L HN 0.751 nan 8.230 nan 0.000 0.468 111 R N -1.300 119.186 120.500 -0.025 0.000 2.643 111 R HA 0.553 4.900 4.340 0.012 0.000 0.269 111 R C -1.093 175.077 176.300 -0.217 0.000 1.037 111 R CA -0.259 55.756 56.100 -0.140 0.000 0.894 111 R CB 1.344 31.542 30.300 -0.170 0.000 1.238 111 R HN 0.176 nan 8.270 nan 0.000 0.459 112 G N 1.573 110.159 108.800 -0.358 0.000 2.454 112 G HA2 0.632 4.599 3.960 0.012 0.000 0.329 112 G HA3 0.632 4.599 3.960 0.012 0.000 0.329 112 G C -1.783 172.769 174.900 -0.580 0.000 1.177 112 G CA -0.317 44.613 45.100 -0.283 0.000 0.951 112 G HN 0.382 nan 8.290 nan 0.000 0.485 113 Y N -0.430 119.935 120.300 0.109 0.000 2.553 113 Y HA 0.597 5.152 4.550 0.009 0.000 0.347 113 Y C 0.162 176.169 175.900 0.178 0.000 1.019 113 Y CA -1.097 57.076 58.100 0.121 0.000 1.032 113 Y CB 2.890 41.416 38.460 0.110 0.000 1.284 113 Y HN 0.550 nan 8.280 nan 0.000 0.466 114 N N 2.176 121.075 118.700 0.332 0.000 3.547 114 N HA 0.076 4.823 4.740 0.012 0.000 0.203 114 N C -2.211 173.525 175.510 0.378 0.000 1.410 114 N CA -0.250 52.982 53.050 0.303 0.000 0.811 114 N CB 0.635 39.267 38.487 0.241 0.000 1.665 114 N HN 0.892 nan 8.380 nan 0.000 0.686 115 Q N 1.646 121.584 119.800 0.230 0.000 2.421 115 Q HA 0.604 4.952 4.340 0.012 0.000 0.280 115 Q C -1.411 174.653 176.000 0.105 0.000 1.085 115 Q CA -0.787 55.227 55.803 0.352 0.000 0.807 115 Q CB 1.867 30.799 28.738 0.323 0.000 1.405 115 Q HN 0.165 nan 8.270 nan 0.000 0.419 116 F N 0.062 120.246 119.950 0.390 0.000 2.577 116 F HA 0.870 5.402 4.527 0.008 0.000 0.318 116 F C -0.406 175.602 175.800 0.346 0.000 1.065 116 F CA -0.898 57.321 58.000 0.364 0.000 0.929 116 F CB 2.383 41.637 39.000 0.423 0.000 1.237 116 F HN 0.785 nan 8.300 nan 0.000 0.468 117 A N 1.311 124.404 122.820 0.455 0.000 2.475 117 A HA 0.725 5.052 4.320 0.012 0.000 0.301 117 A C -2.484 175.288 177.584 0.312 0.000 1.059 117 A CA -0.642 51.609 52.037 0.357 0.000 0.710 117 A CB 1.371 20.514 19.000 0.238 0.000 1.288 117 A HN 0.702 nan 8.150 nan 0.000 0.408 118 Y N 1.338 121.700 120.300 0.104 0.000 2.326 118 Y HA 0.470 5.025 4.550 0.008 0.000 0.329 118 Y C -0.303 175.574 175.900 -0.037 0.000 0.973 118 Y CA -0.749 57.328 58.100 -0.038 0.000 1.162 118 Y CB 1.126 39.474 38.460 -0.187 0.000 1.147 118 Y HN 0.894 nan 8.280 nan 0.000 0.456 119 D N 4.285 124.417 120.400 -0.447 0.000 2.870 119 D HA -0.169 4.478 4.640 0.012 0.000 0.228 119 D C 1.166 177.376 176.300 -0.149 0.000 1.147 119 D CA 2.028 55.795 54.000 -0.387 0.000 0.757 119 D CB -1.218 39.255 40.800 -0.545 0.000 1.091 119 D HN 1.249 nan 8.370 nan 0.000 0.429 120 G N -0.901 107.865 108.800 -0.056 0.000 2.217 120 G HA2 -0.367 3.600 3.960 0.012 0.000 0.246 120 G HA3 -0.367 3.600 3.960 0.012 0.000 0.246 120 G C 0.392 175.322 174.900 0.049 0.000 0.990 120 G CA 0.600 45.700 45.100 0.000 0.000 0.627 120 G HN 0.577 nan 8.290 nan 0.000 0.522 121 K N 1.045 121.490 120.400 0.075 0.000 2.123 121 K HA 0.421 4.748 4.320 0.012 0.000 0.259 121 K C -0.579 176.144 176.600 0.206 0.000 0.960 121 K CA -0.826 55.538 56.287 0.127 0.000 0.872 121 K CB 0.619 33.196 32.500 0.129 0.000 1.079 121 K HN 0.070 nan 8.250 nan 0.000 0.440 122 D N 2.734 123.254 120.400 0.200 0.000 2.458 122 D HA -0.073 4.575 4.640 0.012 0.000 0.243 122 D C 0.001 176.493 176.300 0.320 0.000 1.146 122 D CA 0.636 54.784 54.000 0.247 0.000 0.877 122 D CB 0.631 41.547 40.800 0.192 0.000 1.176 122 D HN 0.485 nan 8.370 nan 0.000 0.461 123 Y N 3.206 123.648 120.300 0.236 0.000 2.435 123 Y HA 0.350 4.916 4.550 0.026 0.000 0.251 123 Y C 0.367 176.374 175.900 0.179 0.000 1.077 123 Y CA 0.201 58.431 58.100 0.217 0.000 1.243 123 Y CB 0.385 38.994 38.460 0.248 0.000 1.107 123 Y HN 0.384 nan 8.280 nan 0.000 0.496 124 I N 0.684 121.449 120.570 0.325 0.000 2.828 124 I HA 0.673 4.850 4.170 0.012 0.000 0.302 124 I C -1.667 174.783 176.117 0.555 0.000 1.101 124 I CA -1.060 60.381 61.300 0.235 0.000 1.031 124 I CB 2.038 40.028 38.000 -0.018 0.000 1.231 124 I HN 0.289 nan 8.210 nan 0.000 0.427 125 A N 6.144 129.295 122.820 0.552 0.000 2.517 125 A HA 0.568 4.895 4.320 0.012 0.000 0.297 125 A C -1.716 176.181 177.584 0.522 0.000 1.050 125 A CA -0.493 51.885 52.037 0.569 0.000 0.694 125 A CB 1.484 20.706 19.000 0.370 0.000 1.277 125 A HN 0.611 nan 8.150 nan 0.000 0.400 126 L N 1.917 123.358 121.223 0.363 0.000 2.380 126 L HA 0.328 4.675 4.340 0.012 0.000 0.273 126 L C 0.220 177.021 176.870 -0.114 0.000 1.138 126 L CA 0.356 55.062 54.840 -0.222 0.000 0.832 126 L CB 0.046 41.783 42.059 -0.536 0.000 1.124 126 L HN 0.759 nan 8.230 nan 0.000 0.454 127 N N 2.972 121.561 118.700 -0.185 0.000 2.483 127 N HA 0.059 4.806 4.740 0.012 0.000 0.269 127 N C 0.649 176.074 175.510 -0.142 0.000 1.209 127 N CA -0.196 52.792 53.050 -0.103 0.000 0.969 127 N CB 0.702 39.146 38.487 -0.073 0.000 1.173 127 N HN 0.783 nan 8.380 nan 0.000 0.475 128 E N 1.088 121.223 120.200 -0.109 0.000 2.136 128 E HA -0.344 4.013 4.350 0.012 0.000 0.202 128 E C 0.623 177.146 176.600 -0.128 0.000 1.019 128 E CA 2.242 58.563 56.400 -0.131 0.000 0.819 128 E CB -0.041 29.607 29.700 -0.087 0.000 0.739 128 E HN 0.724 nan 8.360 nan 0.000 0.458 129 D N -0.133 120.203 120.400 -0.107 0.000 2.350 129 D HA -0.153 4.495 4.640 0.012 0.000 0.216 129 D C 0.962 177.187 176.300 -0.125 0.000 0.968 129 D CA 0.696 54.638 54.000 -0.097 0.000 0.894 129 D CB -0.346 40.409 40.800 -0.076 0.000 0.909 129 D HN 0.399 nan 8.370 nan 0.000 0.520 130 L N -1.373 119.746 121.223 -0.174 0.000 3.717 130 L HA -0.302 4.045 4.340 0.012 0.000 0.414 130 L C 0.955 177.690 176.870 -0.225 0.000 1.228 130 L CA 0.440 55.147 54.840 -0.221 0.000 0.918 130 L CB -1.457 40.505 42.059 -0.162 0.000 1.865 130 L HN 0.293 nan 8.230 nan 0.000 0.922 131 R N -1.281 119.086 120.500 -0.221 0.000 2.576 131 R HA 0.188 4.535 4.340 0.012 0.000 0.237 131 R C 0.632 176.827 176.300 -0.175 0.000 0.917 131 R CA 0.791 56.793 56.100 -0.163 0.000 1.002 131 R CB 1.088 31.337 30.300 -0.086 0.000 1.428 131 R HN 0.456 nan 8.270 nan 0.000 0.603 132 S N -0.780 114.782 115.700 -0.230 0.000 2.599 132 S HA 0.600 5.077 4.470 0.012 0.000 0.287 132 S C -1.141 173.304 174.600 -0.258 0.000 1.105 132 S CA -0.915 57.200 58.200 -0.141 0.000 0.899 132 S CB 1.519 64.708 63.200 -0.018 0.000 1.100 132 S HN 0.157 nan 8.310 nan 0.000 0.482 133 W N 0.170 121.517 121.300 0.078 0.000 2.655 133 W HA 0.670 5.329 4.660 -0.002 0.000 0.358 133 W C -0.439 176.117 176.519 0.062 0.000 1.100 133 W CA -0.612 56.795 57.345 0.103 0.000 1.195 133 W CB 1.716 31.265 29.460 0.147 0.000 1.403 133 W HN 0.594 nan 8.180 nan 0.000 0.589 134 T N 1.820 116.581 114.554 0.345 0.000 2.906 134 T HA 0.611 4.968 4.350 0.012 0.000 0.302 134 T C -0.450 174.328 174.700 0.130 0.000 1.002 134 T CA -0.532 61.678 62.100 0.184 0.000 0.988 134 T CB 0.758 69.714 68.868 0.146 0.000 0.972 134 T HN 0.527 nan 8.240 nan 0.000 0.447 135 A N 2.028 124.864 122.820 0.025 0.000 2.316 135 A HA 0.805 5.132 4.320 0.012 0.000 0.284 135 A C 1.321 178.869 177.584 -0.060 0.000 1.115 135 A CA -0.316 51.663 52.037 -0.097 0.000 0.812 135 A CB 0.480 19.359 19.000 -0.201 0.000 1.064 135 A HN 0.961 nan 8.150 nan 0.000 0.489 136 A N 1.405 124.181 122.820 -0.074 0.000 1.984 136 A HA 0.360 4.688 4.320 0.012 0.000 0.214 136 A C 0.589 178.166 177.584 -0.011 0.000 1.173 136 A CA 1.605 53.644 52.037 0.004 0.000 0.673 136 A CB -0.280 18.766 19.000 0.076 0.000 0.830 136 A HN 0.942 nan 8.150 nan 0.000 0.453 137 D N -5.027 115.331 120.400 -0.070 0.000 2.752 137 D HA 0.324 4.971 4.640 0.012 0.000 0.313 137 D C 0.488 176.690 176.300 -0.162 0.000 1.225 137 D CA 0.181 54.141 54.000 -0.066 0.000 0.976 137 D CB -0.149 40.662 40.800 0.019 0.000 1.443 137 D HN -0.203 nan 8.370 nan 0.000 0.515 138 T N -0.589 113.869 114.554 -0.159 0.000 2.720 138 T HA -0.116 4.241 4.350 0.012 0.000 0.268 138 T C 1.860 176.363 174.700 -0.328 0.000 1.037 138 T CA 2.164 64.137 62.100 -0.212 0.000 1.144 138 T CB -0.598 68.165 68.868 -0.174 0.000 0.864 138 T HN 0.561 nan 8.240 nan 0.000 0.444 139 A N 1.531 124.109 122.820 -0.403 0.000 1.877 139 A HA 0.146 4.473 4.320 0.012 0.000 0.216 139 A C 2.675 179.930 177.584 -0.549 0.000 1.186 139 A CA 1.840 53.552 52.037 -0.543 0.000 0.620 139 A CB -1.164 17.344 19.000 -0.820 0.000 0.822 139 A HN 0.520 nan 8.150 nan 0.000 0.443 140 A N -0.887 121.577 122.820 -0.594 0.000 2.019 140 A HA -0.199 4.129 4.320 0.012 0.000 0.219 140 A C 2.044 179.240 177.584 -0.647 0.000 1.164 140 A CA 1.622 53.090 52.037 -0.949 0.000 0.644 140 A CB -0.541 17.807 19.000 -1.086 0.000 0.805 140 A HN 0.668 nan 8.150 nan 0.000 0.449 141 Q N -0.542 118.974 119.800 -0.473 0.000 2.226 141 Q HA -0.104 4.243 4.340 0.012 0.000 0.204 141 Q C 1.832 177.586 176.000 -0.410 0.000 0.975 141 Q CA 1.336 56.918 55.803 -0.369 0.000 0.866 141 Q CB -0.324 28.253 28.738 -0.269 0.000 0.915 141 Q HN 0.779 nan 8.270 nan 0.000 0.440 142 I N -0.238 120.015 120.570 -0.528 0.000 2.252 142 I HA -0.255 3.922 4.170 0.012 0.000 0.245 142 I C 2.070 177.869 176.117 -0.529 0.000 1.102 142 I CA 1.123 62.087 61.300 -0.560 0.000 1.385 142 I CB -0.292 37.147 38.000 -0.934 0.000 1.064 142 I HN 0.174 nan 8.210 nan 0.000 0.414 143 T N -0.223 113.953 114.554 -0.630 0.000 2.812 143 T HA -0.226 4.131 4.350 0.012 0.000 0.264 143 T C 1.853 176.028 174.700 -0.876 0.000 1.042 143 T CA 1.250 62.879 62.100 -0.785 0.000 1.140 143 T CB -0.200 68.137 68.868 -0.885 0.000 0.870 143 T HN 0.371 nan 8.240 nan 0.000 0.445 144 Q N 0.805 120.200 119.800 -0.675 0.000 2.112 144 Q HA -0.153 4.194 4.340 0.012 0.000 0.206 144 Q C 2.425 178.239 176.000 -0.309 0.000 0.987 144 Q CA 1.447 56.960 55.803 -0.483 0.000 0.858 144 Q CB -0.030 28.530 28.738 -0.297 0.000 0.905 144 Q HN 0.399 nan 8.270 nan 0.000 0.420 145 R N -0.066 120.270 120.500 -0.273 0.000 2.120 145 R HA -0.096 4.251 4.340 0.012 0.000 0.234 145 R C 2.314 178.535 176.300 -0.131 0.000 1.123 145 R CA 1.443 57.443 56.100 -0.166 0.000 0.975 145 R CB 0.004 30.207 30.300 -0.162 0.000 0.866 145 R HN 0.243 nan 8.270 nan 0.000 0.446 146 K N -0.442 119.838 120.400 -0.200 0.000 2.001 146 K HA -0.143 4.184 4.320 0.012 0.000 0.208 146 K C 1.830 178.465 176.600 0.058 0.000 1.048 146 K CA 1.227 57.455 56.287 -0.098 0.000 0.932 146 K CB -0.086 32.316 32.500 -0.162 0.000 0.715 146 K HN 0.197 nan 8.250 nan 0.000 0.437 147 W N 1.676 122.828 121.300 -0.248 0.000 2.425 147 W HA -0.040 4.628 4.660 0.013 0.000 0.277 147 W C 1.831 178.291 176.519 -0.097 0.000 1.231 147 W CA 0.419 57.608 57.345 -0.261 0.000 1.248 147 W CB -0.608 28.456 29.460 -0.661 0.000 1.117 147 W HN 0.291 nan 8.180 nan 0.000 0.568 148 E N -0.181 120.089 120.200 0.117 0.000 2.112 148 E HA -0.043 4.314 4.350 0.012 0.000 0.190 148 E C 2.317 178.981 176.600 0.107 0.000 0.979 148 E CA 1.128 57.618 56.400 0.150 0.000 0.814 148 E CB -0.016 29.738 29.700 0.091 0.000 0.762 148 E HN 0.037 nan 8.360 nan 0.000 0.460 149 A N 0.716 123.574 122.820 0.064 0.000 1.897 149 A HA 0.063 4.390 4.320 0.012 0.000 0.215 149 A C 2.100 179.717 177.584 0.055 0.000 1.181 149 A CA 1.363 53.427 52.037 0.045 0.000 0.620 149 A CB -0.215 18.796 19.000 0.018 0.000 0.821 149 A HN 0.282 nan 8.150 nan 0.000 0.443 150 A N -1.169 121.695 122.820 0.073 0.000 2.379 150 A HA 0.363 4.690 4.320 0.012 0.000 0.236 150 A C 0.676 178.299 177.584 0.065 0.000 1.272 150 A CA -0.094 51.980 52.037 0.060 0.000 0.886 150 A CB -0.190 18.845 19.000 0.058 0.000 0.962 150 A HN 0.385 nan 8.150 nan 0.000 0.504 151 R N -0.644 119.914 120.500 0.096 0.000 3.336 151 R HA -0.209 4.138 4.340 0.012 0.000 0.260 151 R C 0.539 176.899 176.300 0.100 0.000 1.032 151 R CA 0.956 57.118 56.100 0.103 0.000 0.693 151 R CB -2.090 28.245 30.300 0.058 0.000 1.134 151 R HN 0.731 nan 8.270 nan 0.000 0.433 152 E N 1.268 121.550 120.200 0.138 0.000 2.077 152 E HA -0.068 4.289 4.350 0.012 0.000 0.193 152 E C 1.939 178.643 176.600 0.174 0.000 0.989 152 E CA 1.807 58.234 56.400 0.046 0.000 0.800 152 E CB -0.097 29.482 29.700 -0.201 0.000 0.746 152 E HN 0.516 nan 8.360 nan 0.000 0.452 153 A N 0.520 123.563 122.820 0.371 0.000 1.940 153 A HA -0.229 4.098 4.320 0.012 0.000 0.219 153 A C 2.029 179.618 177.584 0.008 0.000 1.176 153 A CA 1.914 54.026 52.037 0.126 0.000 0.631 153 A CB -0.694 18.287 19.000 -0.031 0.000 0.814 153 A HN 0.280 nan 8.150 nan 0.000 0.446 154 E N -0.538 119.684 120.200 0.035 0.000 2.110 154 E HA -0.215 4.142 4.350 0.012 0.000 0.193 154 E C 2.107 178.705 176.600 -0.003 0.000 0.988 154 E CA 1.527 57.931 56.400 0.006 0.000 0.804 154 E CB -0.290 29.419 29.700 0.016 0.000 0.745 154 E HN 0.826 nan 8.360 nan 0.000 0.458 155 Q N -0.046 119.752 119.800 -0.004 0.000 2.123 155 Q HA -0.094 4.253 4.340 0.012 0.000 0.199 155 Q C 1.683 177.673 176.000 -0.016 0.000 0.966 155 Q CA 0.777 56.568 55.803 -0.020 0.000 0.845 155 Q CB 0.228 28.936 28.738 -0.050 0.000 0.907 155 Q HN 0.027 nan 8.270 nan 0.000 0.439 156 R N 0.202 120.689 120.500 -0.022 0.000 2.115 156 R HA -0.049 4.298 4.340 0.012 0.000 0.226 156 R C 2.138 178.450 176.300 0.021 0.000 1.100 156 R CA 1.022 57.115 56.100 -0.012 0.000 0.980 156 R CB -0.537 29.747 30.300 -0.026 0.000 0.875 156 R HN 0.298 nan 8.270 nan 0.000 0.445 157 R N 0.688 121.174 120.500 -0.024 0.000 2.115 157 R HA -0.004 4.343 4.340 0.012 0.000 0.230 157 R C 1.975 178.266 176.300 -0.015 0.000 1.111 157 R CA 1.240 57.317 56.100 -0.038 0.000 0.976 157 R CB -0.077 30.186 30.300 -0.061 0.000 0.870 157 R HN 0.166 nan 8.270 nan 0.000 0.445 158 A N 0.192 123.015 122.820 0.006 0.000 1.898 158 A HA -0.209 4.118 4.320 0.012 0.000 0.216 158 A C 1.953 179.553 177.584 0.027 0.000 1.181 158 A CA 1.232 53.276 52.037 0.011 0.000 0.620 158 A CB -0.859 18.151 19.000 0.017 0.000 0.819 158 A HN 0.582 nan 8.150 nan 0.000 0.442 159 Y N 0.782 121.050 120.300 -0.053 0.000 2.089 159 Y HA -0.202 4.354 4.550 0.011 0.000 0.282 159 Y C 1.970 177.870 175.900 -0.001 0.000 1.139 159 Y CA 1.961 60.031 58.100 -0.049 0.000 1.123 159 Y CB -0.574 37.818 38.460 -0.114 0.000 0.980 159 Y HN 0.207 nan 8.280 nan 0.000 0.493 160 L N 0.143 121.257 121.223 -0.183 0.000 1.989 160 L HA -0.242 4.105 4.340 0.012 0.000 0.211 160 L C 2.399 179.170 176.870 -0.166 0.000 1.071 160 L CA 2.102 56.819 54.840 -0.205 0.000 0.749 160 L CB -0.686 41.367 42.059 -0.010 0.000 0.890 160 L HN 0.288 nan 8.230 nan 0.000 0.431 161 E N -0.274 119.866 120.200 -0.100 0.000 2.208 161 E HA -0.072 4.285 4.350 0.012 0.000 0.193 161 E C 1.753 178.310 176.600 -0.073 0.000 0.988 161 E CA 0.724 57.081 56.400 -0.071 0.000 0.828 161 E CB -0.031 29.639 29.700 -0.049 0.000 0.763 161 E HN 0.582 nan 8.360 nan 0.000 0.478 162 G N 0.584 109.329 108.800 -0.092 0.000 2.766 162 G HA2 -0.147 3.820 3.960 0.012 0.000 0.206 162 G HA3 -0.147 3.820 3.960 0.012 0.000 0.206 162 G C 1.291 176.150 174.900 -0.068 0.000 2.072 162 G CA 0.533 45.598 45.100 -0.058 0.000 0.798 162 G HN 0.187 nan 8.290 nan 0.000 0.703 163 T N -0.545 113.979 114.554 -0.050 0.000 2.802 163 T HA -0.267 4.091 4.350 0.012 0.000 0.269 163 T C 2.299 176.966 174.700 -0.055 0.000 1.062 163 T CA 2.422 64.545 62.100 0.038 0.000 1.133 163 T CB -0.805 68.124 68.868 0.103 0.000 0.852 163 T HN 0.359 nan 8.240 nan 0.000 0.485 164 c N -0.025 118.322 118.600 -0.422 0.000 2.489 164 c HA 0.073 4.650 4.570 0.012 0.000 0.279 164 c C 2.719 176.810 174.090 0.001 0.000 1.266 164 c CA 0.759 56.929 56.329 -0.263 0.000 1.707 164 c CB -1.288 40.958 42.510 -0.439 0.000 2.059 164 c HN 0.489 nan 8.230 nan 0.000 0.481 165 V N 1.389 121.281 119.914 -0.036 0.000 2.233 165 V HA -0.229 3.898 4.120 0.012 0.000 0.247 165 V C 2.432 178.534 176.094 0.012 0.000 1.050 165 V CA 2.583 64.887 62.300 0.007 0.000 1.010 165 V CB -0.910 30.902 31.823 -0.018 0.000 0.637 165 V HN 0.619 nan 8.190 nan 0.000 0.444 166 E N -1.085 119.120 120.200 0.008 0.000 2.021 166 E HA -0.298 4.059 4.350 0.012 0.000 0.200 166 E C 1.990 178.536 176.600 -0.090 0.000 1.015 166 E CA 2.069 58.446 56.400 -0.038 0.000 0.824 166 E CB -0.351 29.338 29.700 -0.018 0.000 0.762 166 E HN 0.696 nan 8.360 nan 0.000 0.454 167 W N 0.892 122.097 121.300 -0.159 0.000 2.468 167 W HA -0.104 4.563 4.660 0.012 0.000 0.262 167 W C 2.121 178.373 176.519 -0.445 0.000 1.241 167 W CA 0.390 57.537 57.345 -0.331 0.000 1.232 167 W CB -0.321 28.963 29.460 -0.294 0.000 1.124 167 W HN 0.158 nan 8.180 nan 0.000 0.597 168 L N 0.965 122.207 121.223 0.032 0.000 2.044 168 L HA -0.073 4.275 4.340 0.012 0.000 0.205 168 L C 2.280 179.168 176.870 0.031 0.000 1.075 168 L CA 1.878 56.788 54.840 0.117 0.000 0.747 168 L CB -0.850 41.305 42.059 0.160 0.000 0.903 168 L HN -0.109 nan 8.230 nan 0.000 0.435 169 R N -0.680 119.794 120.500 -0.042 0.000 2.152 169 R HA -0.151 4.196 4.340 0.012 0.000 0.232 169 R C 2.385 178.617 176.300 -0.112 0.000 1.117 169 R CA 1.258 57.308 56.100 -0.083 0.000 0.981 169 R CB -0.441 29.802 30.300 -0.094 0.000 0.870 169 R HN 0.432 nan 8.270 nan 0.000 0.451 170 R N 0.292 120.678 120.500 -0.190 0.000 2.066 170 R HA -0.155 4.192 4.340 0.012 0.000 0.232 170 R C 1.593 177.871 176.300 -0.036 0.000 1.131 170 R CA 1.463 57.422 56.100 -0.236 0.000 0.955 170 R CB -0.177 29.807 30.300 -0.526 0.000 0.851 170 R HN 0.164 nan 8.270 nan 0.000 0.432 171 Y N 1.058 121.384 120.300 0.042 0.000 2.274 171 Y HA -0.116 4.440 4.550 0.011 0.000 0.290 171 Y C 2.157 177.980 175.900 -0.129 0.000 1.145 171 Y CA 0.696 58.861 58.100 0.109 0.000 1.203 171 Y CB -0.464 38.118 38.460 0.203 0.000 0.984 171 Y HN 0.070 nan 8.280 nan 0.000 0.533 172 L N -0.475 120.757 121.223 0.016 0.000 2.201 172 L HA -0.170 4.178 4.340 0.012 0.000 0.212 172 L C 2.352 179.148 176.870 -0.122 0.000 1.105 172 L CA 1.419 56.189 54.840 -0.116 0.000 0.775 172 L CB -0.239 41.744 42.059 -0.127 0.000 0.913 172 L HN 0.155 nan 8.230 nan 0.000 0.440 173 E N 0.870 121.027 120.200 -0.071 0.000 2.030 173 E HA -0.146 4.211 4.350 0.012 0.000 0.189 173 E C 1.777 178.358 176.600 -0.031 0.000 0.974 173 E CA 1.353 57.717 56.400 -0.059 0.000 0.807 173 E CB -0.054 29.611 29.700 -0.058 0.000 0.771 173 E HN 0.249 nan 8.360 nan 0.000 0.451 174 N N -0.398 118.320 118.700 0.031 0.000 2.205 174 N HA -0.060 4.688 4.740 0.012 0.000 0.186 174 N C 1.180 176.737 175.510 0.078 0.000 1.015 174 N CA 1.432 54.544 53.050 0.102 0.000 0.862 174 N CB -0.228 38.393 38.487 0.223 0.000 0.986 174 N HN 0.275 nan 8.380 nan 0.000 0.429 175 G N -0.168 108.563 108.800 -0.115 0.000 3.605 175 G HA2 0.002 3.969 3.960 0.012 0.000 0.277 175 G HA3 0.002 3.969 3.960 0.012 0.000 0.277 175 G C 1.030 175.700 174.900 -0.383 0.000 1.093 175 G CA -0.378 44.427 45.100 -0.491 0.000 0.821 175 G HN 0.160 nan 8.290 nan 0.000 0.532 176 K N 0.981 121.268 120.400 -0.188 0.000 2.071 176 K HA -0.246 4.082 4.320 0.012 0.000 0.217 176 K C 1.924 178.464 176.600 -0.101 0.000 1.054 176 K CA 2.009 58.222 56.287 -0.123 0.000 0.937 176 K CB -0.124 32.336 32.500 -0.067 0.000 0.719 176 K HN 0.403 nan 8.250 nan 0.000 0.454 177 E N -0.873 119.277 120.200 -0.083 0.000 2.268 177 E HA -0.112 4.245 4.350 0.012 0.000 0.195 177 E C 1.658 178.211 176.600 -0.077 0.000 0.995 177 E CA 1.398 57.766 56.400 -0.054 0.000 0.836 177 E CB 0.161 29.845 29.700 -0.026 0.000 0.763 177 E HN 0.427 nan 8.360 nan 0.000 0.491 178 T N 0.443 114.907 114.554 -0.150 0.000 2.988 178 T HA 0.098 4.455 4.350 0.012 0.000 0.240 178 T C 1.765 176.334 174.700 -0.219 0.000 1.014 178 T CA 0.163 62.153 62.100 -0.184 0.000 1.155 178 T CB 0.071 68.821 68.868 -0.195 0.000 0.872 178 T HN 0.036 nan 8.240 nan 0.000 0.440 179 L N 0.971 122.031 121.223 -0.271 0.000 2.465 179 L HA 0.108 4.456 4.340 0.012 0.000 0.224 179 L C 1.739 178.652 176.870 0.073 0.000 1.145 179 L CA 1.067 55.828 54.840 -0.133 0.000 0.834 179 L CB -0.311 41.583 42.059 -0.274 0.000 0.944 179 L HN 0.271 nan 8.230 nan 0.000 0.451 180 Q N -0.111 119.713 119.800 0.040 0.000 2.135 180 Q HA 0.248 4.595 4.340 0.012 0.000 0.231 180 Q C -0.297 175.768 176.000 0.108 0.000 0.817 180 Q CA -0.078 55.801 55.803 0.127 0.000 1.073 180 Q CB 0.978 29.763 28.738 0.079 0.000 1.176 180 Q HN 0.312 nan 8.270 nan 0.000 0.478 181 R N 0.768 121.326 120.500 0.098 0.000 2.412 181 R HA 0.537 4.885 4.340 0.012 0.000 0.304 181 R C -0.888 175.523 176.300 0.185 0.000 1.066 181 R CA -0.345 55.819 56.100 0.107 0.000 0.923 181 R CB 1.616 31.948 30.300 0.054 0.000 1.156 181 R HN 0.033 nan 8.270 nan 0.000 0.513 182 A N 2.372 125.333 122.820 0.234 0.000 2.354 182 A HA 0.245 4.572 4.320 0.012 0.000 0.269 182 A C -0.140 177.636 177.584 0.319 0.000 1.109 182 A CA -0.299 51.940 52.037 0.336 0.000 0.800 182 A CB 0.580 19.743 19.000 0.273 0.000 1.045 182 A HN 0.500 nan 8.150 nan 0.000 0.489 183 E N 2.510 122.926 120.200 0.360 0.000 2.092 183 E HA 0.175 4.532 4.350 0.012 0.000 0.271 183 E C -0.382 176.317 176.600 0.165 0.000 0.919 183 E CA -0.390 56.138 56.400 0.213 0.000 0.760 183 E CB 0.679 30.446 29.700 0.112 0.000 1.106 183 E HN 0.833 nan 8.360 nan 0.000 0.408 184 H N 2.862 122.040 119.070 0.181 0.000 2.852 184 H HA 0.245 4.808 4.556 0.012 0.000 0.362 184 H C -2.368 173.001 175.328 0.069 0.000 1.122 184 H CA -1.623 54.496 56.048 0.118 0.000 1.419 184 H CB -0.295 29.535 29.762 0.113 0.000 1.401 184 H HN 0.144 nan 8.280 nan 0.000 0.609 185 P HA 0.122 nan 4.420 nan 0.000 0.277 185 P C -0.638 176.736 177.300 0.124 0.000 1.240 185 P CA -0.643 62.501 63.100 0.073 0.000 0.798 185 P CB 1.207 32.871 31.700 -0.061 0.000 0.979 186 K N 1.860 122.347 120.400 0.144 0.000 2.240 186 K HA 0.399 4.726 4.320 0.012 0.000 0.271 186 K C 0.630 177.361 176.600 0.218 0.000 1.018 186 K CA -0.267 56.113 56.287 0.156 0.000 0.874 186 K CB 0.919 33.482 32.500 0.105 0.000 1.098 186 K HN 0.534 nan 8.250 nan 0.000 0.458 187 T N -0.290 114.392 114.554 0.213 0.000 2.949 187 T HA 0.697 5.054 4.350 0.012 0.000 0.287 187 T C -0.230 174.691 174.700 0.369 0.000 1.034 187 T CA -0.566 61.698 62.100 0.272 0.000 1.018 187 T CB 1.701 70.656 68.868 0.145 0.000 1.135 187 T HN 0.788 nan 8.240 nan 0.000 0.532 188 H N -2.095 117.076 119.070 0.168 0.000 2.934 188 H HA 0.453 5.016 4.556 0.012 0.000 0.280 188 H C -2.399 173.089 175.328 0.266 0.000 1.416 188 H CA -0.851 55.295 56.048 0.164 0.000 1.233 188 H CB 0.558 30.386 29.762 0.109 0.000 1.857 188 H HN 0.624 nan 8.280 nan 0.000 0.490 189 V N 2.274 122.318 119.914 0.217 0.000 2.444 189 V HA 0.408 4.535 4.120 0.012 0.000 0.294 189 V C 0.572 176.842 176.094 0.292 0.000 1.022 189 V CA -0.086 62.362 62.300 0.248 0.000 0.850 189 V CB 1.432 33.469 31.823 0.357 0.000 0.992 189 V HN 1.020 nan 8.190 nan 0.000 0.426 190 T N 0.849 115.520 114.554 0.194 0.000 2.918 190 T HA 0.490 4.847 4.350 0.012 0.000 0.283 190 T C -0.474 174.120 174.700 -0.177 0.000 1.001 190 T CA -0.536 61.594 62.100 0.050 0.000 1.041 190 T CB 1.468 70.361 68.868 0.042 0.000 1.028 190 T HN 0.755 nan 8.240 nan 0.000 0.511 191 H N 1.361 120.111 119.070 -0.533 0.000 2.744 191 H HA 0.282 4.845 4.556 0.012 0.000 0.339 191 H C -1.246 173.688 175.328 -0.656 0.000 1.004 191 H CA -0.667 54.945 56.048 -0.726 0.000 1.257 191 H CB 0.848 29.951 29.762 -1.099 0.000 1.552 191 H HN 0.709 nan 8.280 nan 0.000 0.522 192 H N 5.421 124.142 119.070 -0.581 0.000 2.906 192 H HA 0.230 4.793 4.556 0.012 0.000 0.324 192 H C -2.632 172.392 175.328 -0.506 0.000 0.973 192 H CA -2.128 53.661 56.048 -0.431 0.000 1.321 192 H CB 1.891 31.503 29.762 -0.250 0.000 1.535 192 H HN 0.511 nan 8.280 nan 0.000 0.518 193 P HA -0.039 nan 4.420 nan 0.000 0.266 193 P C 1.044 178.232 177.300 -0.187 0.000 1.215 193 P CA 0.059 62.995 63.100 -0.272 0.000 0.763 193 P CB 1.226 32.824 31.700 -0.171 0.000 0.806 194 V N 2.177 121.972 119.914 -0.198 0.000 2.379 194 V HA -0.074 4.053 4.120 0.012 0.000 0.243 194 V C 1.304 177.297 176.094 -0.169 0.000 1.035 194 V CA 2.274 64.472 62.300 -0.172 0.000 1.035 194 V CB -0.476 31.239 31.823 -0.179 0.000 0.673 194 V HN 0.719 nan 8.190 nan 0.000 0.457 195 S N -1.731 113.846 115.700 -0.205 0.000 3.359 195 S HA 0.295 4.772 4.470 0.012 0.000 0.323 195 S C 0.167 174.653 174.600 -0.190 0.000 1.143 195 S CA -0.240 57.826 58.200 -0.223 0.000 0.989 195 S CB 1.039 64.019 63.200 -0.367 0.000 1.375 195 S HN 0.156 nan 8.310 nan 0.000 0.728 196 D N 0.728 121.012 120.400 -0.193 0.000 2.354 196 D HA 0.132 4.779 4.640 0.012 0.000 0.209 196 D C 0.496 176.792 176.300 -0.007 0.000 1.015 196 D CA 1.094 55.052 54.000 -0.070 0.000 0.867 196 D CB -0.059 40.736 40.800 -0.007 0.000 0.933 196 D HN 0.816 nan 8.370 nan 0.000 0.520 197 H N -1.427 117.632 119.070 -0.019 0.000 2.750 197 H HA 0.544 5.107 4.556 0.012 0.000 0.239 197 H C -0.628 174.681 175.328 -0.030 0.000 1.210 197 H CA -0.549 55.492 56.048 -0.013 0.000 0.936 197 H CB -0.067 29.690 29.762 -0.008 0.000 2.074 197 H HN -0.191 nan 8.280 nan 0.000 0.622 198 E N 0.209 120.333 120.200 -0.128 0.000 2.375 198 E HA 0.724 5.081 4.350 0.012 0.000 0.280 198 E C -1.471 175.028 176.600 -0.169 0.000 0.972 198 E CA -1.019 55.308 56.400 -0.120 0.000 0.782 198 E CB 2.467 32.064 29.700 -0.172 0.000 1.229 198 E HN 0.371 nan 8.360 nan 0.000 0.439 199 A N 1.114 123.817 122.820 -0.195 0.000 2.594 199 A HA 0.783 5.110 4.320 0.012 0.000 0.291 199 A C -1.022 176.363 177.584 -0.332 0.000 1.105 199 A CA -0.625 51.231 52.037 -0.301 0.000 0.694 199 A CB 2.095 20.885 19.000 -0.351 0.000 1.291 199 A HN 0.359 nan 8.150 nan 0.000 0.410 200 T N 1.448 115.777 114.554 -0.375 0.000 2.824 200 T HA 0.595 4.953 4.350 0.012 0.000 0.280 200 T C -0.621 173.857 174.700 -0.370 0.000 0.995 200 T CA -0.095 61.806 62.100 -0.332 0.000 1.009 200 T CB 0.525 69.260 68.868 -0.221 0.000 0.955 200 T HN 0.422 nan 8.240 nan 0.000 0.452 201 L N 3.364 124.341 121.223 -0.409 0.000 2.305 201 L HA 0.589 4.936 4.340 0.012 0.000 0.284 201 L C 0.303 177.100 176.870 -0.123 0.000 1.013 201 L CA -0.658 53.982 54.840 -0.333 0.000 0.819 201 L CB 1.412 43.095 42.059 -0.625 0.000 1.227 201 L HN 0.345 nan 8.230 nan 0.000 0.417 202 R N 2.734 123.268 120.500 0.055 0.000 2.409 202 R HA 0.406 4.754 4.340 0.012 0.000 0.313 202 R C -1.335 175.069 176.300 0.172 0.000 0.953 202 R CA -0.465 55.664 56.100 0.048 0.000 0.849 202 R CB 1.665 31.806 30.300 -0.265 0.000 1.171 202 R HN 0.668 nan 8.270 nan 0.000 0.458 203 c N 6.481 125.235 118.600 0.256 0.000 2.325 203 c HA 0.516 5.093 4.570 0.012 0.000 0.347 203 c C -0.854 173.236 174.090 -0.001 0.000 1.263 203 c CA -0.600 55.790 56.329 0.103 0.000 1.806 203 c CB -0.620 41.819 42.510 -0.119 0.000 2.405 203 c HN 0.818 nan 8.230 nan 0.000 0.537 204 W N 3.991 125.254 121.300 -0.061 0.000 2.570 204 W HA 0.646 5.314 4.660 0.013 0.000 0.337 204 W C -0.112 176.472 176.519 0.108 0.000 1.067 204 W CA -0.481 56.891 57.345 0.045 0.000 1.229 204 W CB 1.400 30.814 29.460 -0.077 0.000 1.355 204 W HN 0.874 nan 8.180 nan 0.000 0.555 205 A N 3.527 126.617 122.820 0.450 0.000 2.375 205 A HA 0.871 5.198 4.320 0.012 0.000 0.295 205 A C -1.588 176.327 177.584 0.551 0.000 1.066 205 A CA -0.606 51.636 52.037 0.343 0.000 0.722 205 A CB 0.540 19.579 19.000 0.065 0.000 1.206 205 A HN 0.652 nan 8.150 nan 0.000 0.435 206 L N 1.237 122.737 121.223 0.461 0.000 2.388 206 L HA 0.780 5.128 4.340 0.012 0.000 0.264 206 L C 1.084 178.098 176.870 0.240 0.000 0.998 206 L CA -0.264 54.791 54.840 0.359 0.000 0.817 206 L CB 2.150 44.358 42.059 0.248 0.000 1.338 206 L HN 1.342 nan 8.230 nan 0.000 0.414 207 G N 1.489 110.319 108.800 0.049 0.000 2.198 207 G HA2 -0.277 3.690 3.960 0.012 0.000 0.257 207 G HA3 -0.277 3.690 3.960 0.012 0.000 0.257 207 G C -0.328 174.557 174.900 -0.025 0.000 1.042 207 G CA 0.386 45.456 45.100 -0.049 0.000 0.791 207 G HN 0.523 nan 8.290 nan 0.000 0.502 208 F N -1.966 117.974 119.950 -0.017 0.000 2.397 208 F HA 0.784 5.317 4.527 0.011 0.000 0.331 208 F C 1.004 176.939 175.800 0.225 0.000 1.090 208 F CA -2.190 55.766 58.000 -0.074 0.000 1.065 208 F CB 0.684 39.394 39.000 -0.484 0.000 1.184 208 F HN -0.021 nan 8.300 nan 0.000 0.499 209 Y N 2.093 122.578 120.300 0.308 0.000 2.217 209 Y HA 0.431 4.989 4.550 0.012 0.000 0.286 209 Y C -2.096 174.096 175.900 0.486 0.000 1.117 209 Y CA -0.593 57.708 58.100 0.335 0.000 1.113 209 Y CB -1.184 37.411 38.460 0.226 0.000 1.053 209 Y HN 0.355 nan 8.280 nan 0.000 0.501 210 P HA 0.063 nan 4.420 nan 0.000 0.264 210 P C -0.100 177.236 177.300 0.060 0.000 1.193 210 P CA 1.065 63.911 63.100 -0.424 0.000 0.763 210 P CB 0.991 32.514 31.700 -0.296 0.000 0.810 211 A N 3.325 125.981 122.820 -0.273 0.000 2.125 211 A HA -0.161 4.167 4.320 0.012 0.000 0.219 211 A C 1.058 178.641 177.584 -0.002 0.000 1.156 211 A CA 0.819 52.645 52.037 -0.352 0.000 0.671 211 A CB -0.801 17.584 19.000 -1.025 0.000 0.794 211 A HN 0.605 nan 8.150 nan 0.000 0.459 212 E N -0.172 119.994 120.200 -0.056 0.000 2.376 212 E HA 0.438 4.795 4.350 0.012 0.000 0.266 212 E C -0.756 175.855 176.600 0.019 0.000 1.009 212 E CA 0.040 56.405 56.400 -0.058 0.000 0.902 212 E CB 0.247 29.872 29.700 -0.125 0.000 0.972 212 E HN 0.449 nan 8.360 nan 0.000 0.439 213 I N 2.398 122.957 120.570 -0.019 0.000 2.897 213 I HA 0.183 4.360 4.170 0.012 0.000 0.299 213 I C -1.636 174.434 176.117 -0.078 0.000 1.527 213 I CA -0.351 60.917 61.300 -0.053 0.000 0.979 213 I CB 2.465 40.309 38.000 -0.259 0.000 1.360 213 I HN 0.462 nan 8.210 nan 0.000 0.495 214 T N 6.564 121.072 114.554 -0.076 0.000 2.881 214 T HA 0.549 4.906 4.350 0.012 0.000 0.291 214 T C -0.869 173.795 174.700 -0.061 0.000 0.990 214 T CA -0.425 61.641 62.100 -0.057 0.000 0.976 214 T CB 1.257 70.103 68.868 -0.036 0.000 0.970 214 T HN 0.278 nan 8.240 nan 0.000 0.438 215 L N 3.326 124.514 121.223 -0.058 0.000 2.325 215 L HA 0.739 5.086 4.340 0.012 0.000 0.281 215 L C 0.199 177.049 176.870 -0.034 0.000 1.004 215 L CA -0.717 54.081 54.840 -0.069 0.000 0.823 215 L CB 1.767 43.784 42.059 -0.069 0.000 1.236 215 L HN 0.675 nan 8.230 nan 0.000 0.415 216 T N 0.795 115.323 114.554 -0.043 0.000 2.921 216 T HA 0.450 4.807 4.350 0.012 0.000 0.297 216 T C -1.352 173.382 174.700 0.058 0.000 1.013 216 T CA -0.367 61.756 62.100 0.038 0.000 0.990 216 T CB 0.817 69.713 68.868 0.047 0.000 1.023 216 T HN 0.380 nan 8.240 nan 0.000 0.447 217 W N 2.839 124.234 121.300 0.158 0.000 2.376 217 W HA 0.609 5.276 4.660 0.011 0.000 0.322 217 W C 0.596 177.248 176.519 0.222 0.000 1.160 217 W CA -0.382 57.095 57.345 0.219 0.000 1.218 217 W CB 1.195 30.791 29.460 0.226 0.000 1.205 217 W HN 0.603 nan 8.180 nan 0.000 0.559 218 Q N 1.540 121.673 119.800 0.555 0.000 2.421 218 Q HA 0.292 4.639 4.340 0.012 0.000 0.280 218 Q C -1.759 174.410 176.000 0.283 0.000 1.085 218 Q CA -1.118 54.897 55.803 0.353 0.000 0.807 218 Q CB 2.813 31.679 28.738 0.212 0.000 1.405 218 Q HN 0.562 nan 8.270 nan 0.000 0.419 219 W N 3.518 124.778 121.300 -0.066 0.000 2.424 219 W HA 0.278 4.945 4.660 0.012 0.000 0.318 219 W C -0.693 175.737 176.519 -0.150 0.000 1.016 219 W CA -0.280 56.870 57.345 -0.326 0.000 1.268 219 W CB 0.733 29.946 29.460 -0.412 0.000 1.297 219 W HN 0.699 nan 8.180 nan 0.000 0.428 220 D N 4.176 124.168 120.400 -0.680 0.000 2.882 220 D HA -0.210 4.438 4.640 0.012 0.000 0.229 220 D C 1.265 177.404 176.300 -0.269 0.000 1.167 220 D CA 2.495 56.124 54.000 -0.618 0.000 0.759 220 D CB -1.196 38.940 40.800 -1.107 0.000 1.088 220 D HN 1.123 nan 8.370 nan 0.000 0.425 221 G N -0.094 108.640 108.800 -0.110 0.000 2.213 221 G HA2 -0.314 3.653 3.960 0.012 0.000 0.226 221 G HA3 -0.314 3.653 3.960 0.012 0.000 0.226 221 G C 0.054 174.958 174.900 0.007 0.000 0.992 221 G CA 0.306 45.380 45.100 -0.042 0.000 0.632 221 G HN 0.556 nan 8.290 nan 0.000 0.511 222 E N 1.988 122.237 120.200 0.081 0.000 2.174 222 E HA 0.403 4.760 4.350 0.012 0.000 0.282 222 E C 0.192 176.884 176.600 0.153 0.000 0.992 222 E CA -0.470 56.012 56.400 0.136 0.000 0.803 222 E CB 0.510 30.353 29.700 0.238 0.000 1.090 222 E HN 0.429 nan 8.360 nan 0.000 0.396 223 D N 4.055 124.515 120.400 0.101 0.000 2.443 223 D HA -0.088 4.559 4.640 0.012 0.000 0.239 223 D C -0.019 176.368 176.300 0.145 0.000 1.136 223 D CA -0.055 54.014 54.000 0.115 0.000 0.879 223 D CB 1.175 42.014 40.800 0.065 0.000 1.195 223 D HN 0.411 nan 8.370 nan 0.000 0.443 224 Q N 1.667 121.582 119.800 0.192 0.000 2.175 224 Q HA 0.074 4.421 4.340 0.012 0.000 0.225 224 Q C 1.310 177.394 176.000 0.140 0.000 0.837 224 Q CA -0.087 55.820 55.803 0.174 0.000 1.032 224 Q CB 0.448 29.332 28.738 0.243 0.000 1.137 224 Q HN 0.588 nan 8.270 nan 0.000 0.483 225 T N 1.765 116.390 114.554 0.118 0.000 2.680 225 T HA -0.194 4.163 4.350 0.012 0.000 0.268 225 T C 1.397 176.135 174.700 0.063 0.000 1.033 225 T CA 1.500 63.653 62.100 0.089 0.000 1.152 225 T CB 0.097 69.001 68.868 0.058 0.000 0.859 225 T HN 0.309 nan 8.240 nan 0.000 0.452 226 Q N 0.934 120.765 119.800 0.051 0.000 2.515 226 Q HA 0.086 4.433 4.340 0.012 0.000 0.212 226 Q C 0.295 176.310 176.000 0.025 0.000 0.970 226 Q CA 0.678 56.500 55.803 0.031 0.000 0.941 226 Q CB 0.135 28.886 28.738 0.022 0.000 0.998 226 Q HN 0.534 nan 8.270 nan 0.000 0.518 227 D N 0.327 120.750 120.400 0.038 0.000 3.007 227 D HA 0.136 4.783 4.640 0.012 0.000 0.363 227 D C -0.758 175.559 176.300 0.028 0.000 1.474 227 D CA 0.054 54.067 54.000 0.021 0.000 0.767 227 D CB 0.960 41.765 40.800 0.007 0.000 1.227 227 D HN -0.109 nan 8.370 nan 0.000 0.471 228 T N 0.575 115.161 114.554 0.053 0.000 2.861 228 T HA 0.225 4.582 4.350 0.012 0.000 0.287 228 T C -0.207 174.533 174.700 0.065 0.000 1.003 228 T CA -0.581 61.568 62.100 0.081 0.000 0.977 228 T CB 2.781 71.757 68.868 0.179 0.000 0.996 228 T HN -0.030 nan 8.240 nan 0.000 0.448 229 E N 3.573 123.823 120.200 0.084 0.000 2.001 229 E HA 0.348 4.705 4.350 0.012 0.000 0.279 229 E C -0.813 175.788 176.600 0.000 0.000 1.045 229 E CA -0.551 55.887 56.400 0.063 0.000 0.833 229 E CB 0.342 30.130 29.700 0.146 0.000 1.077 229 E HN 0.303 nan 8.360 nan 0.000 0.397 230 L N 4.751 125.908 121.223 -0.110 0.000 2.416 230 L HA 0.474 4.821 4.340 0.012 0.000 0.262 230 L C -0.836 175.756 176.870 -0.462 0.000 1.093 230 L CA -0.668 54.035 54.840 -0.227 0.000 0.801 230 L CB 1.770 43.758 42.059 -0.119 0.000 1.191 230 L HN 0.442 nan 8.230 nan 0.000 0.459 231 V N -0.385 119.172 119.914 -0.596 0.000 2.760 231 V HA 0.522 4.649 4.120 0.012 0.000 0.309 231 V C -0.767 175.116 176.094 -0.351 0.000 1.077 231 V CA -0.892 61.039 62.300 -0.615 0.000 0.910 231 V CB 1.569 32.722 31.823 -1.117 0.000 1.008 231 V HN 0.871 nan 8.190 nan 0.000 0.424 232 E N 2.229 122.292 120.200 -0.228 0.000 2.765 232 E HA 0.010 4.367 4.350 0.012 0.000 0.256 232 E C -0.068 176.474 176.600 -0.096 0.000 0.935 232 E CA 0.252 56.573 56.400 -0.132 0.000 0.954 232 E CB -0.160 29.483 29.700 -0.094 0.000 0.908 232 E HN 0.725 nan 8.360 nan 0.000 0.500 233 T N 4.456 118.982 114.554 -0.046 0.000 2.871 233 T HA 0.036 4.393 4.350 0.012 0.000 0.296 233 T C 0.322 175.066 174.700 0.074 0.000 0.998 233 T CA -0.082 62.046 62.100 0.046 0.000 1.162 233 T CB 0.059 68.966 68.868 0.064 0.000 0.947 233 T HN 0.495 nan 8.240 nan 0.000 0.536 234 R N 4.048 124.629 120.500 0.135 0.000 2.711 234 R HA 0.580 4.928 4.340 0.012 0.000 0.284 234 R C -3.059 173.375 176.300 0.222 0.000 0.968 234 R CA -2.443 53.746 56.100 0.148 0.000 0.924 234 R CB 1.152 31.514 30.300 0.102 0.000 1.162 234 R HN 0.283 nan 8.270 nan 0.000 0.465 235 P HA 0.069 nan 4.420 nan 0.000 0.275 235 P C -0.281 176.970 177.300 -0.081 0.000 1.227 235 P CA -0.106 63.008 63.100 0.023 0.000 0.781 235 P CB 1.733 33.467 31.700 0.057 0.000 0.906 236 A N 2.852 125.537 122.820 -0.226 0.000 1.911 236 A HA 0.371 4.698 4.320 0.012 0.000 0.212 236 A C 1.638 179.152 177.584 -0.115 0.000 1.189 236 A CA 1.671 53.622 52.037 -0.143 0.000 0.639 236 A CB -1.011 17.880 19.000 -0.181 0.000 0.839 236 A HN 0.663 nan 8.150 nan 0.000 0.449 237 G N -1.081 107.625 108.800 -0.157 0.000 2.617 237 G HA2 -0.191 3.776 3.960 0.012 0.000 0.197 237 G HA3 -0.191 3.776 3.960 0.012 0.000 0.197 237 G C 0.632 175.468 174.900 -0.108 0.000 1.017 237 G CA 0.629 45.667 45.100 -0.104 0.000 0.713 237 G HN 0.366 nan 8.290 nan 0.000 0.481 238 D N 0.931 121.252 120.400 -0.131 0.000 2.194 238 D HA 0.271 4.919 4.640 0.012 0.000 0.204 238 D C 1.962 178.184 176.300 -0.130 0.000 0.964 238 D CA 1.825 55.759 54.000 -0.110 0.000 0.846 238 D CB 0.173 40.910 40.800 -0.106 0.000 0.962 238 D HN 1.502 nan 8.370 nan 0.000 0.490 239 G N 0.854 109.528 108.800 -0.211 0.000 2.234 239 G HA2 -0.156 3.811 3.960 0.012 0.000 0.153 239 G HA3 -0.156 3.811 3.960 0.012 0.000 0.153 239 G C 0.398 175.089 174.900 -0.349 0.000 1.013 239 G CA 0.203 45.172 45.100 -0.219 0.000 0.712 239 G HN 0.447 nan 8.290 nan 0.000 0.491 240 T N -1.114 113.176 114.554 -0.440 0.000 2.948 240 T HA 0.837 5.194 4.350 0.012 0.000 0.285 240 T C -0.270 173.889 174.700 -0.902 0.000 1.019 240 T CA -0.836 60.974 62.100 -0.484 0.000 1.013 240 T CB 2.259 70.973 68.868 -0.257 0.000 1.117 240 T HN 0.230 nan 8.240 nan 0.000 0.533 241 F N -0.186 119.446 119.950 -0.530 0.000 2.618 241 F HA 0.641 5.176 4.527 0.013 0.000 0.332 241 F C 0.526 175.863 175.800 -0.771 0.000 1.061 241 F CA -0.986 56.644 58.000 -0.617 0.000 0.974 241 F CB 2.118 40.740 39.000 -0.630 0.000 1.310 241 F HN 0.573 nan 8.300 nan 0.000 0.491 242 Q N 0.606 120.380 119.800 -0.043 0.000 2.484 242 Q HA 0.704 5.051 4.340 0.012 0.000 0.285 242 Q C -1.508 174.761 176.000 0.449 0.000 1.097 242 Q CA -1.374 54.595 55.803 0.278 0.000 0.802 242 Q CB 3.751 32.659 28.738 0.282 0.000 1.444 242 Q HN 0.555 nan 8.270 nan 0.000 0.429 243 K N 0.790 121.481 120.400 0.485 0.000 2.639 243 K HA 0.382 4.709 4.320 0.012 0.000 0.279 243 K C -2.073 174.653 176.600 0.209 0.000 0.976 243 K CA -0.583 55.855 56.287 0.250 0.000 0.861 243 K CB 1.583 34.216 32.500 0.220 0.000 1.436 243 K HN 0.765 nan 8.250 nan 0.000 0.400 244 W N 0.884 122.107 121.300 -0.127 0.000 3.038 244 W HA 0.858 5.526 4.660 0.014 0.000 0.347 244 W C -1.939 174.468 176.519 -0.187 0.000 1.219 244 W CA -1.063 56.091 57.345 -0.318 0.000 1.142 244 W CB 1.389 30.304 29.460 -0.908 0.000 1.484 244 W HN 0.731 nan 8.180 nan 0.000 0.586 245 A N 0.983 124.076 122.820 0.455 0.000 2.488 245 A HA 0.787 5.114 4.320 0.012 0.000 0.295 245 A C -1.537 176.434 177.584 0.645 0.000 1.045 245 A CA -0.286 52.027 52.037 0.461 0.000 0.703 245 A CB 1.094 20.273 19.000 0.300 0.000 1.271 245 A HN 1.384 nan 8.150 nan 0.000 0.400 246 A N 0.836 123.965 122.820 0.515 0.000 2.386 246 A HA 0.956 5.283 4.320 0.012 0.000 0.308 246 A C -0.999 176.526 177.584 -0.099 0.000 1.128 246 A CA -0.705 51.437 52.037 0.176 0.000 0.789 246 A CB 1.758 20.793 19.000 0.058 0.000 1.325 246 A HN 2.115 nan 8.150 nan 0.000 0.437 247 V N 0.611 120.272 119.914 -0.422 0.000 3.087 247 V HA 0.574 4.701 4.120 0.012 0.000 0.306 247 V C -1.303 174.521 176.094 -0.450 0.000 1.187 247 V CA -0.437 61.584 62.300 -0.463 0.000 0.999 247 V CB 2.377 33.769 31.823 -0.719 0.000 1.049 247 V HN 0.854 nan 8.190 nan 0.000 0.431 248 V N 5.701 125.422 119.914 -0.322 0.000 2.435 248 V HA 0.726 4.853 4.120 0.012 0.000 0.290 248 V C -0.109 175.798 176.094 -0.311 0.000 1.030 248 V CA -0.102 62.026 62.300 -0.287 0.000 0.881 248 V CB 1.550 33.266 31.823 -0.180 0.000 0.983 248 V HN 0.923 nan 8.190 nan 0.000 0.445 249 V N 3.224 122.935 119.914 -0.339 0.000 3.102 249 V HA 0.764 4.891 4.120 0.012 0.000 0.312 249 V C -2.977 173.041 176.094 -0.126 0.000 1.135 249 V CA -3.070 59.050 62.300 -0.300 0.000 1.022 249 V CB 2.219 33.672 31.823 -0.617 0.000 1.056 249 V HN 0.641 nan 8.190 nan 0.000 0.436 250 P HA 0.201 nan 4.420 nan 0.000 0.271 250 P C 1.152 178.490 177.300 0.064 0.000 1.226 250 P CA 0.621 63.755 63.100 0.056 0.000 0.765 250 P CB 1.094 32.846 31.700 0.087 0.000 0.835 251 S N 2.582 118.325 115.700 0.071 0.000 2.441 251 S HA -0.227 4.250 4.470 0.012 0.000 0.249 251 S C 1.378 176.044 174.600 0.110 0.000 1.097 251 S CA 1.610 59.857 58.200 0.078 0.000 1.080 251 S CB -1.394 61.859 63.200 0.090 0.000 0.914 251 S HN 0.599 nan 8.310 nan 0.000 0.464 252 G N -0.229 108.641 108.800 0.117 0.000 4.928 252 G HA2 0.581 4.549 3.960 0.012 0.000 0.321 252 G HA3 0.581 4.549 3.960 0.012 0.000 0.321 252 G C -0.002 174.993 174.900 0.159 0.000 1.455 252 G CA -0.445 44.735 45.100 0.133 0.000 1.081 252 G HN 0.271 nan 8.290 nan 0.000 0.569 253 E N 0.109 120.424 120.200 0.192 0.000 2.713 253 E HA 0.024 4.381 4.350 0.012 0.000 0.199 253 E C 0.992 177.808 176.600 0.359 0.000 0.940 253 E CA -0.026 56.539 56.400 0.275 0.000 1.310 253 E CB 0.602 30.504 29.700 0.336 0.000 1.129 253 E HN 0.311 nan 8.360 nan 0.000 0.557 254 E N 1.629 121.993 120.200 0.273 0.000 2.086 254 E HA -0.266 4.091 4.350 0.012 0.000 0.205 254 E C 1.874 178.725 176.600 0.418 0.000 1.027 254 E CA 1.836 58.421 56.400 0.308 0.000 0.830 254 E CB -0.219 29.698 29.700 0.363 0.000 0.751 254 E HN 0.295 nan 8.360 nan 0.000 0.456 255 Q N 0.182 120.173 119.800 0.318 0.000 2.308 255 Q HA -0.195 4.152 4.340 0.012 0.000 0.209 255 Q C 1.354 177.477 176.000 0.206 0.000 0.985 255 Q CA 1.139 57.082 55.803 0.233 0.000 0.881 255 Q CB 0.103 28.925 28.738 0.139 0.000 0.917 255 Q HN 0.094 nan 8.270 nan 0.000 0.443 256 R N -0.497 120.153 120.500 0.250 0.000 2.313 256 R HA 0.023 4.371 4.340 0.012 0.000 0.199 256 R C -0.451 175.821 176.300 -0.047 0.000 0.958 256 R CA 0.291 56.410 56.100 0.031 0.000 1.047 256 R CB 0.300 30.597 30.300 -0.005 0.000 0.955 256 R HN 0.217 nan 8.270 nan 0.000 0.481 257 Y N -0.074 120.373 120.300 0.244 0.000 2.393 257 Y HA 0.260 4.817 4.550 0.012 0.000 0.341 257 Y C 0.584 176.737 175.900 0.421 0.000 0.988 257 Y CA -0.975 57.355 58.100 0.382 0.000 1.078 257 Y CB 1.994 40.699 38.460 0.408 0.000 1.203 257 Y HN -0.136 nan 8.280 nan 0.000 0.453 258 T N -1.157 113.699 114.554 0.502 0.000 2.900 258 T HA 0.511 4.868 4.350 0.012 0.000 0.295 258 T C -1.190 173.500 174.700 -0.017 0.000 1.044 258 T CA -0.828 61.388 62.100 0.194 0.000 0.995 258 T CB 1.354 70.241 68.868 0.032 0.000 1.072 258 T HN 0.776 nan 8.240 nan 0.000 0.473 259 c N 2.990 121.324 118.600 -0.443 0.000 2.303 259 c HA 0.698 5.275 4.570 0.012 0.000 0.326 259 c C -0.710 173.103 174.090 -0.461 0.000 1.285 259 c CA -0.336 55.573 56.329 -0.701 0.000 1.675 259 c CB -1.223 40.651 42.510 -1.061 0.000 2.289 259 c HN 1.027 nan 8.230 nan 0.000 0.512 260 H N 3.212 122.141 119.070 -0.234 0.000 2.504 260 H HA 0.556 5.119 4.556 0.012 0.000 0.322 260 H C -0.293 174.958 175.328 -0.127 0.000 1.055 260 H CA -0.222 55.748 56.048 -0.130 0.000 1.231 260 H CB 1.326 31.044 29.762 -0.072 0.000 1.417 260 H HN 0.485 nan 8.280 nan 0.000 0.472 261 V N 4.475 124.371 119.914 -0.030 0.000 2.417 261 V HA 0.295 4.422 4.120 0.012 0.000 0.291 261 V C -0.319 175.772 176.094 -0.004 0.000 1.024 261 V CA -0.763 61.512 62.300 -0.042 0.000 0.861 261 V CB 1.396 33.179 31.823 -0.066 0.000 0.985 261 V HN 0.774 nan 8.190 nan 0.000 0.436 262 Q N 3.276 123.071 119.800 -0.007 0.000 2.333 262 Q HA 0.731 5.078 4.340 0.012 0.000 0.267 262 Q C -1.186 174.838 176.000 0.040 0.000 1.012 262 Q CA -0.729 55.083 55.803 0.014 0.000 0.824 262 Q CB 2.724 31.461 28.738 -0.002 0.000 1.290 262 Q HN 0.870 nan 8.270 nan 0.000 0.449 263 H N -0.257 118.781 119.070 -0.052 0.000 3.121 263 H HA 0.020 4.584 4.556 0.012 0.000 0.337 263 H C -0.124 175.206 175.328 0.004 0.000 1.198 263 H CA -0.343 55.676 56.048 -0.049 0.000 1.274 263 H CB 1.241 30.956 29.762 -0.078 0.000 1.954 263 H HN 0.768 nan 8.280 nan 0.000 0.531 264 E N 2.077 121.995 120.200 -0.470 0.000 2.333 264 E HA -0.071 4.287 4.350 0.012 0.000 0.198 264 E C 1.193 177.804 176.600 0.019 0.000 1.007 264 E CA 1.137 57.420 56.400 -0.195 0.000 0.845 264 E CB 0.052 29.617 29.700 -0.224 0.000 0.766 264 E HN 0.616 nan 8.360 nan 0.000 0.507 265 G N 0.987 109.950 108.800 0.272 0.000 2.985 265 G HA2 0.137 4.104 3.960 0.012 0.000 0.209 265 G HA3 0.137 4.104 3.960 0.012 0.000 0.209 265 G C 0.361 175.439 174.900 0.297 0.000 1.165 265 G CA -0.343 44.988 45.100 0.385 0.000 0.776 265 G HN 0.088 nan 8.290 nan 0.000 0.541 266 L N 1.522 122.877 121.223 0.220 0.000 2.272 266 L HA 0.280 4.627 4.340 0.012 0.000 0.289 266 L C -0.849 176.056 176.870 0.060 0.000 1.032 266 L CA -1.862 53.053 54.840 0.125 0.000 0.810 266 L CB 2.128 44.256 42.059 0.116 0.000 1.205 266 L HN -0.048 nan 8.230 nan 0.000 0.422 267 P HA -0.115 nan 4.420 nan 0.000 0.219 267 P C -0.151 177.156 177.300 0.012 0.000 1.146 267 P CA 1.253 64.358 63.100 0.010 0.000 0.808 267 P CB 0.574 32.266 31.700 -0.013 0.000 0.779 268 E N -0.822 119.387 120.200 0.015 0.000 2.375 268 E HA 0.305 4.662 4.350 0.012 0.000 0.280 268 E C -2.768 173.845 176.600 0.022 0.000 0.972 268 E CA -2.228 54.182 56.400 0.015 0.000 0.782 268 E CB 2.247 31.951 29.700 0.008 0.000 1.229 268 E HN 0.001 nan 8.360 nan 0.000 0.439 269 P HA 0.102 nan 4.420 nan 0.000 0.270 269 P C -0.713 176.597 177.300 0.016 0.000 1.223 269 P CA 0.008 63.126 63.100 0.031 0.000 0.785 269 P CB 0.878 32.604 31.700 0.043 0.000 0.923 270 L N 1.000 122.222 121.223 -0.001 0.000 2.331 270 L HA 0.458 4.806 4.340 0.012 0.000 0.275 270 L C 0.563 177.355 176.870 -0.131 0.000 1.022 270 L CA -0.385 54.430 54.840 -0.043 0.000 0.812 270 L CB 1.728 43.768 42.059 -0.032 0.000 1.257 270 L HN 0.291 nan 8.230 nan 0.000 0.435 271 T N 3.426 117.874 114.554 -0.176 0.000 2.892 271 T HA 0.569 4.926 4.350 0.012 0.000 0.311 271 T C -0.456 174.110 174.700 -0.223 0.000 1.033 271 T CA -0.422 61.466 62.100 -0.353 0.000 0.991 271 T CB 0.669 69.359 68.868 -0.298 0.000 0.981 271 T HN 0.093 nan 8.240 nan 0.000 0.457 272 L N 2.662 123.744 121.223 -0.235 0.000 2.358 272 L HA 0.794 5.141 4.340 0.012 0.000 0.268 272 L C 0.248 177.081 176.870 -0.061 0.000 1.032 272 L CA -0.789 53.982 54.840 -0.114 0.000 0.805 272 L CB 1.055 43.060 42.059 -0.091 0.000 1.253 272 L HN 0.495 nan 8.230 nan 0.000 0.452 273 R N -0.119 120.412 120.500 0.052 0.000 2.561 273 R HA 0.239 4.586 4.340 0.012 0.000 0.266 273 R C -1.479 174.959 176.300 0.230 0.000 1.091 273 R CA -0.662 55.539 56.100 0.169 0.000 0.927 273 R CB 0.895 31.267 30.300 0.120 0.000 1.240 273 R HN 0.555 nan 8.270 nan 0.000 0.449 274 W N 0.000 121.379 121.300 0.132 0.000 2.388 274 W HA 0.000 4.667 4.660 0.012 0.000 0.303 274 W CA 0.000 57.394 57.345 0.081 0.000 1.226 274 W CB 0.000 29.501 29.460 0.069 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535