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 1pfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVVKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.190 177.584 -0.657 0.000 1.274 1 A CA 0.000 51.647 52.037 -0.650 0.000 0.836 1 A CB 0.000 18.355 19.000 -1.075 0.000 0.831 2 A N 0.484 123.063 122.820 -0.401 0.000 2.414 2 A HA 0.810 5.143 4.320 0.022 0.000 0.306 2 A C -0.675 176.782 177.584 -0.212 0.000 1.054 2 A CA -0.310 51.515 52.037 -0.354 0.000 0.724 2 A CB 1.571 20.436 19.000 -0.225 0.000 1.267 2 A HN 1.142 nan 8.150 nan 0.000 0.418 3 Q N 2.044 121.753 119.800 -0.152 0.000 2.339 3 Q HA 0.415 4.768 4.340 0.022 0.000 0.268 3 Q C -0.810 175.143 176.000 -0.078 0.000 1.027 3 Q CA -0.289 55.494 55.803 -0.034 0.000 0.759 3 Q CB 1.245 30.036 28.738 0.088 0.000 1.244 3 Q HN 0.697 nan 8.270 nan 0.000 0.464 4 T N 3.034 117.543 114.554 -0.074 0.000 2.860 4 T HA 0.056 4.419 4.350 0.022 0.000 0.299 4 T C 0.098 174.782 174.700 -0.025 0.000 1.045 4 T CA 0.254 62.320 62.100 -0.057 0.000 1.071 4 T CB 0.082 68.927 68.868 -0.039 0.000 0.985 4 T HN 0.902 nan 8.240 nan 0.000 0.537 5 N N 0.123 118.820 118.700 -0.005 0.000 2.701 5 N HA -0.183 4.570 4.740 0.022 0.000 0.257 5 N C -0.112 175.408 175.510 0.017 0.000 0.969 5 N CA 0.236 53.297 53.050 0.017 0.000 0.786 5 N CB -0.917 37.581 38.487 0.018 0.000 0.917 5 N HN 0.725 nan 8.380 nan 0.000 0.541 6 A N -0.032 122.797 122.820 0.015 0.000 2.327 6 A HA 0.494 4.828 4.320 0.022 0.000 0.255 6 A C -1.743 175.861 177.584 0.033 0.000 1.099 6 A CA -0.934 51.109 52.037 0.010 0.000 0.801 6 A CB 0.235 19.261 19.000 0.044 0.000 1.062 6 A HN 0.090 nan 8.150 nan 0.000 0.496 7 P HA -0.022 nan 4.420 nan 0.000 0.269 7 P C 0.906 178.214 177.300 0.013 0.000 1.215 7 P CA -0.212 62.897 63.100 0.015 0.000 0.780 7 P CB 0.312 31.975 31.700 -0.062 0.000 0.898 8 W N 2.512 123.815 121.300 0.004 0.000 2.374 8 W HA -0.101 4.569 4.660 0.017 0.000 0.288 8 W C 1.118 177.630 176.519 -0.010 0.000 1.218 8 W CA 1.232 58.571 57.345 -0.011 0.000 1.245 8 W CB -1.502 27.940 29.460 -0.031 0.000 1.126 8 W HN 0.380 nan 8.180 nan 0.000 0.545 9 G N 2.094 110.314 108.800 -0.967 0.000 2.403 9 G HA2 -0.145 3.828 3.960 0.022 0.000 0.216 9 G HA3 -0.145 3.828 3.960 0.022 0.000 0.216 9 G C 1.763 176.464 174.900 -0.331 0.000 1.154 9 G CA 0.959 45.449 45.100 -1.016 0.000 0.784 9 G HN 0.233 nan 8.290 nan 0.000 0.538 10 L N 0.636 121.668 121.223 -0.318 0.000 1.976 10 L HA -0.086 4.267 4.340 0.022 0.000 0.209 10 L C 3.432 180.192 176.870 -0.182 0.000 1.071 10 L CA 1.391 55.938 54.840 -0.490 0.000 0.746 10 L CB -0.688 41.034 42.059 -0.562 0.000 0.890 10 L HN 0.330 nan 8.230 nan 0.000 0.432 11 A N -0.036 122.799 122.820 0.025 0.000 1.940 11 A HA -0.275 4.058 4.320 0.022 0.000 0.219 11 A C 2.325 180.049 177.584 0.234 0.000 1.176 11 A CA 2.009 54.155 52.037 0.182 0.000 0.631 11 A CB -0.512 18.592 19.000 0.174 0.000 0.814 11 A HN 0.304 nan 8.150 nan 0.000 0.446 12 R N -0.287 120.335 120.500 0.203 0.000 2.066 12 R HA 0.005 4.358 4.340 0.022 0.000 0.232 12 R C 1.678 178.109 176.300 0.218 0.000 1.131 12 R CA 1.588 57.825 56.100 0.228 0.000 0.955 12 R CB -0.723 29.749 30.300 0.287 0.000 0.851 12 R HN 0.435 nan 8.270 nan 0.000 0.432 13 I N 0.610 121.279 120.570 0.164 0.000 2.623 13 I HA -0.247 3.936 4.170 0.022 0.000 0.261 13 I C 1.288 177.642 176.117 0.395 0.000 1.204 13 I CA 1.782 63.214 61.300 0.219 0.000 1.444 13 I CB -0.102 37.952 38.000 0.090 0.000 1.094 13 I HN 0.301 nan 8.210 nan 0.000 0.451 14 S N -2.877 113.085 115.700 0.438 0.000 2.749 14 S HA 0.306 4.789 4.470 0.022 0.000 0.246 14 S C 0.447 175.395 174.600 0.581 0.000 1.023 14 S CA -0.544 57.989 58.200 0.556 0.000 1.012 14 S CB 0.289 63.847 63.200 0.597 0.000 0.942 14 S HN 0.144 nan 8.310 nan 0.000 0.531 15 S N 0.084 116.045 115.700 0.436 0.000 2.600 15 S HA 0.617 5.100 4.470 0.022 0.000 0.300 15 S C 0.227 174.818 174.600 -0.016 0.000 1.087 15 S CA -0.240 58.113 58.200 0.255 0.000 0.965 15 S CB 1.988 65.310 63.200 0.203 0.000 1.089 15 S HN 0.242 nan 8.310 nan 0.000 0.496 16 T N 1.450 115.946 114.554 -0.097 0.000 3.134 16 T HA 0.385 4.748 4.350 0.022 0.000 0.260 16 T C -0.407 174.215 174.700 -0.130 0.000 1.027 16 T CA 0.226 62.154 62.100 -0.286 0.000 0.913 16 T CB -0.578 68.123 68.868 -0.279 0.000 1.046 16 T HN 0.699 nan 8.240 nan 0.000 0.553 17 S N 1.790 117.463 115.700 -0.046 0.000 2.543 17 S HA 0.663 5.146 4.470 0.022 0.000 0.271 17 S C -3.336 171.271 174.600 0.012 0.000 1.148 17 S CA -1.291 56.901 58.200 -0.014 0.000 0.914 17 S CB 2.299 65.504 63.200 0.008 0.000 1.096 17 S HN 0.062 nan 8.310 nan 0.000 0.471 18 P HA 0.535 nan 4.420 nan 0.000 0.274 18 P C 0.917 178.208 177.300 -0.015 0.000 1.246 18 P CA 0.683 63.774 63.100 -0.015 0.000 0.795 18 P CB 0.727 32.386 31.700 -0.067 0.000 1.006 19 G N -0.497 108.286 108.800 -0.029 0.000 2.428 19 G HA2 -0.152 3.821 3.960 0.022 0.000 0.199 19 G HA3 -0.152 3.821 3.960 0.022 0.000 0.199 19 G C 0.388 175.307 174.900 0.031 0.000 1.005 19 G CA 0.291 45.379 45.100 -0.019 0.000 0.671 19 G HN 0.902 nan 8.290 nan 0.000 0.485 20 T N -0.556 114.047 114.554 0.082 0.000 2.788 20 T HA 0.611 4.974 4.350 0.022 0.000 0.280 20 T C 1.290 176.061 174.700 0.118 0.000 0.984 20 T CA 1.062 63.233 62.100 0.119 0.000 0.972 20 T CB 1.629 70.607 68.868 0.183 0.000 1.039 20 T HN 1.252 nan 8.240 nan 0.000 0.530 21 S N -1.805 113.956 115.700 0.102 0.000 2.787 21 S HA 0.283 4.766 4.470 0.022 0.000 0.255 21 S C 0.163 174.778 174.600 0.025 0.000 1.051 21 S CA -0.600 57.644 58.200 0.074 0.000 1.124 21 S CB 0.014 63.248 63.200 0.057 0.000 1.104 21 S HN 0.803 nan 8.310 nan 0.000 0.623 22 T N 2.434 116.971 114.554 -0.028 0.000 2.856 22 T HA 0.518 4.881 4.350 0.022 0.000 0.283 22 T C -1.684 172.886 174.700 -0.216 0.000 1.008 22 T CA -0.391 61.573 62.100 -0.227 0.000 0.997 22 T CB 1.367 69.898 68.868 -0.562 0.000 0.992 22 T HN 0.284 nan 8.240 nan 0.000 0.454 23 Y N 2.825 122.933 120.300 -0.319 0.000 2.331 23 Y HA 0.546 5.107 4.550 0.018 0.000 0.338 23 Y C -1.769 173.992 175.900 -0.232 0.000 0.992 23 Y CA -2.214 55.784 58.100 -0.170 0.000 1.121 23 Y CB 0.377 38.779 38.460 -0.097 0.000 1.184 23 Y HN 0.580 nan 8.280 nan 0.000 0.469 24 Y N 7.599 127.787 120.300 -0.187 0.000 2.328 24 Y HA 0.491 5.055 4.550 0.023 0.000 0.337 24 Y C -0.948 174.427 175.900 -0.875 0.000 0.966 24 Y CA -0.836 56.958 58.100 -0.511 0.000 1.136 24 Y CB 0.923 39.279 38.460 -0.173 0.000 1.170 24 Y HN 0.580 nan 8.280 nan 0.000 0.470 25 Y N -0.913 118.664 120.300 -1.204 0.000 2.597 25 Y HA 0.543 5.105 4.550 0.019 0.000 0.340 25 Y C -1.046 174.445 175.900 -0.681 0.000 1.097 25 Y CA -1.906 55.620 58.100 -0.957 0.000 1.037 25 Y CB 1.014 38.889 38.460 -0.975 0.000 1.305 25 Y HN 0.498 nan 8.280 nan 0.000 0.463 26 D N 0.950 121.425 120.400 0.125 0.000 2.423 26 D HA 0.076 4.729 4.640 0.022 0.000 0.238 26 D C 0.453 176.864 176.300 0.184 0.000 1.142 26 D CA 0.270 54.417 54.000 0.245 0.000 0.884 26 D CB 1.184 42.197 40.800 0.354 0.000 1.199 26 D HN 0.683 nan 8.370 nan 0.000 0.438 27 E N 0.513 120.741 120.200 0.045 0.000 2.274 27 E HA -0.101 4.262 4.350 0.022 0.000 0.194 27 E C 1.930 178.622 176.600 0.155 0.000 0.996 27 E CA 0.773 57.217 56.400 0.074 0.000 0.840 27 E CB -0.254 29.446 29.700 0.001 0.000 0.772 27 E HN 0.473 nan 8.360 nan 0.000 0.491 28 S N 1.040 116.819 115.700 0.132 0.000 2.400 28 S HA -0.157 4.326 4.470 0.022 0.000 0.232 28 S C 1.559 176.247 174.600 0.147 0.000 1.025 28 S CA 0.759 59.016 58.200 0.096 0.000 0.993 28 S CB -0.498 62.727 63.200 0.041 0.000 0.808 28 S HN 0.377 nan 8.310 nan 0.000 0.478 29 A N 0.184 123.168 122.820 0.273 0.000 2.550 29 A HA 0.090 4.423 4.320 0.022 0.000 0.298 29 A C 1.704 179.415 177.584 0.211 0.000 1.485 29 A CA 1.187 53.417 52.037 0.321 0.000 0.780 29 A CB -2.276 16.869 19.000 0.240 0.000 1.045 29 A HN 2.323 nan 8.150 nan 0.000 0.423 30 G N -1.944 106.976 108.800 0.202 0.000 2.199 30 G HA2 -0.209 3.764 3.960 0.022 0.000 0.254 30 G HA3 -0.209 3.764 3.960 0.022 0.000 0.254 30 G C 0.160 175.100 174.900 0.066 0.000 0.982 30 G CA 1.129 46.307 45.100 0.129 0.000 0.632 30 G HN 2.282 nan 8.290 nan 0.000 0.529 31 Q N -0.597 119.238 119.800 0.058 0.000 2.373 31 Q HA 0.505 4.858 4.340 0.022 0.000 0.255 31 Q C 1.334 177.348 176.000 0.024 0.000 0.980 31 Q CA 0.422 56.245 55.803 0.032 0.000 0.882 31 Q CB 1.408 30.164 28.738 0.029 0.000 1.249 31 Q HN 1.676 nan 8.270 nan 0.000 0.438 32 G N 1.498 110.309 108.800 0.019 0.000 2.345 32 G HA2 -0.314 3.659 3.960 0.022 0.000 0.218 32 G HA3 -0.314 3.659 3.960 0.022 0.000 0.218 32 G C 0.227 175.147 174.900 0.034 0.000 1.058 32 G CA 0.090 45.203 45.100 0.022 0.000 0.632 32 G HN 1.155 nan 8.290 nan 0.000 0.508 33 S N -0.664 115.058 115.700 0.036 0.000 2.707 33 S HA 0.772 5.255 4.470 0.022 0.000 0.276 33 S C -0.043 174.591 174.600 0.056 0.000 1.179 33 S CA -0.067 58.166 58.200 0.055 0.000 0.992 33 S CB 2.267 65.501 63.200 0.057 0.000 1.030 33 S HN 1.085 nan 8.310 nan 0.000 0.554 34 c N 0.591 119.249 118.600 0.096 0.000 2.797 34 c HA 0.783 5.366 4.570 0.022 0.000 0.306 34 c C -0.787 173.380 174.090 0.128 0.000 1.207 34 c CA -0.572 55.818 56.329 0.102 0.000 1.507 34 c CB 1.456 44.122 42.510 0.260 0.000 2.028 34 c HN 0.753 nan 8.230 nan 0.000 0.475 35 V N 2.520 122.467 119.914 0.054 0.000 2.482 35 V HA 0.337 4.470 4.120 0.022 0.000 0.295 35 V C -1.157 174.996 176.094 0.098 0.000 1.026 35 V CA -0.563 61.803 62.300 0.110 0.000 0.856 35 V CB 0.881 32.732 31.823 0.047 0.000 1.001 35 V HN 0.819 nan 8.190 nan 0.000 0.424 36 Y N 2.999 123.395 120.300 0.161 0.000 2.335 36 Y HA 0.447 5.010 4.550 0.022 0.000 0.331 36 Y C 0.403 176.369 175.900 0.110 0.000 1.094 36 Y CA -0.390 57.816 58.100 0.177 0.000 1.253 36 Y CB 1.554 40.115 38.460 0.168 0.000 1.203 36 Y HN 0.393 nan 8.280 nan 0.000 0.508 37 V N 6.497 126.530 119.914 0.199 0.000 2.293 37 V HA 0.258 4.391 4.120 0.022 0.000 0.275 37 V C -0.105 176.081 176.094 0.154 0.000 1.021 37 V CA -0.673 61.701 62.300 0.123 0.000 0.815 37 V CB 0.383 32.226 31.823 0.034 0.000 1.025 37 V HN 0.603 nan 8.190 nan 0.000 0.448 38 I N 5.134 125.803 120.570 0.164 0.000 2.291 38 I HA 0.476 4.659 4.170 0.022 0.000 0.290 38 I C 0.196 176.388 176.117 0.126 0.000 1.050 38 I CA 0.486 61.883 61.300 0.161 0.000 1.245 38 I CB 0.581 38.673 38.000 0.153 0.000 1.405 38 I HN 0.663 nan 8.210 nan 0.000 0.478 39 D N 2.370 122.840 120.400 0.116 0.000 4.359 39 D HA 0.021 4.674 4.640 0.022 0.000 0.344 39 D C 0.822 177.165 176.300 0.073 0.000 1.642 39 D CA 0.126 54.193 54.000 0.111 0.000 0.981 39 D CB 1.011 41.886 40.800 0.124 0.000 1.479 39 D HN 0.370 nan 8.370 nan 0.000 0.647 40 T N -1.130 113.456 114.554 0.053 0.000 3.100 40 T HA 0.496 4.859 4.350 0.022 0.000 0.253 40 T C 0.961 175.646 174.700 -0.025 0.000 1.118 40 T CA 1.373 63.466 62.100 -0.012 0.000 1.058 40 T CB 0.285 69.134 68.868 -0.033 0.000 0.953 40 T HN 0.781 nan 8.240 nan 0.000 0.515 41 G N 0.536 109.331 108.800 -0.009 0.000 2.293 41 G HA2 0.308 4.281 3.960 0.022 0.000 0.282 41 G HA3 0.308 4.281 3.960 0.022 0.000 0.282 41 G C -1.885 172.978 174.900 -0.061 0.000 1.299 41 G CA -0.644 44.440 45.100 -0.026 0.000 1.018 41 G HN 0.576 nan 8.290 nan 0.000 0.478 42 I N 0.072 120.587 120.570 -0.090 0.000 2.724 42 I HA 0.198 4.381 4.170 0.022 0.000 0.284 42 I C -0.198 175.846 176.117 -0.120 0.000 1.388 42 I CA -0.505 60.706 61.300 -0.149 0.000 1.081 42 I CB 2.230 40.062 38.000 -0.280 0.000 1.368 42 I HN 0.703 nan 8.210 nan 0.000 0.429 43 E N 5.178 125.358 120.200 -0.033 0.000 1.954 43 E HA 0.133 4.496 4.350 0.022 0.000 0.272 43 E C 1.336 177.970 176.600 0.058 0.000 1.170 43 E CA 0.243 56.665 56.400 0.036 0.000 1.101 43 E CB 0.610 30.381 29.700 0.118 0.000 1.076 43 E HN 0.753 nan 8.360 nan 0.000 0.449 44 A N 2.753 125.533 122.820 -0.067 0.000 2.093 44 A HA -0.233 4.100 4.320 0.022 0.000 0.222 44 A C 2.059 179.680 177.584 0.061 0.000 1.162 44 A CA 1.842 53.820 52.037 -0.100 0.000 0.655 44 A CB -0.318 18.608 19.000 -0.122 0.000 0.805 44 A HN 0.615 nan 8.150 nan 0.000 0.461 45 S N -1.452 114.299 115.700 0.085 0.000 2.603 45 S HA 0.002 4.485 4.470 0.022 0.000 0.220 45 S C 0.588 175.274 174.600 0.144 0.000 0.967 45 S CA 0.008 58.261 58.200 0.089 0.000 0.920 45 S CB -0.664 62.557 63.200 0.035 0.000 0.773 45 S HN 0.684 nan 8.310 nan 0.000 0.529 46 H N 3.976 123.163 119.070 0.195 0.000 3.157 46 H HA 0.098 4.666 4.556 0.021 0.000 0.299 46 H C -1.547 173.840 175.328 0.099 0.000 0.961 46 H CA -0.932 55.208 56.048 0.154 0.000 1.428 46 H CB 0.749 30.600 29.762 0.150 0.000 1.459 46 H HN 0.047 nan 8.280 nan 0.000 0.566 47 P HA -0.208 nan 4.420 nan 0.000 0.218 47 P C 1.014 178.384 177.300 0.117 0.000 1.146 47 P CA 1.138 64.283 63.100 0.075 0.000 0.813 47 P CB 0.356 32.058 31.700 0.003 0.000 0.778 48 E N -1.711 118.624 120.200 0.224 0.000 2.338 48 E HA -0.067 4.296 4.350 0.022 0.000 0.197 48 E C 1.064 177.518 176.600 -0.244 0.000 1.007 48 E CA 0.757 57.125 56.400 -0.054 0.000 0.849 48 E CB -0.368 29.207 29.700 -0.207 0.000 0.774 48 E HN 0.361 nan 8.360 nan 0.000 0.506 49 F N 0.596 120.582 119.950 0.061 0.000 2.695 49 F HA 0.131 4.672 4.527 0.025 0.000 0.303 49 F C 0.692 176.483 175.800 -0.014 0.000 1.091 49 F CA -0.157 57.839 58.000 -0.008 0.000 1.300 49 F CB 0.106 39.100 39.000 -0.011 0.000 1.071 49 F HN -0.102 nan 8.300 nan 0.000 0.578 50 E N -0.043 120.238 120.200 0.136 0.000 2.499 50 E HA -0.312 4.051 4.350 0.022 0.000 0.247 50 E C 1.615 178.257 176.600 0.070 0.000 1.257 50 E CA 0.504 56.950 56.400 0.076 0.000 0.717 50 E CB -1.610 28.113 29.700 0.038 0.000 1.264 50 E HN 0.639 nan 8.360 nan 0.000 0.407 51 G N -0.182 108.674 108.800 0.093 0.000 2.176 51 G HA2 -0.365 3.608 3.960 0.022 0.000 0.232 51 G HA3 -0.365 3.608 3.960 0.022 0.000 0.232 51 G C 0.602 175.498 174.900 -0.006 0.000 0.986 51 G CA 0.256 45.378 45.100 0.036 0.000 0.643 51 G HN 0.338 nan 8.290 nan 0.000 0.522 52 R N 0.415 120.915 120.500 0.000 0.000 2.391 52 R HA 0.575 4.928 4.340 0.022 0.000 0.249 52 R C 0.941 177.118 176.300 -0.205 0.000 0.957 52 R CA 0.714 56.764 56.100 -0.082 0.000 1.093 52 R CB 0.435 30.710 30.300 -0.042 0.000 1.156 52 R HN 0.577 nan 8.270 nan 0.000 0.526 53 A N 1.552 124.235 122.820 -0.230 0.000 2.384 53 A HA 0.598 4.931 4.320 0.022 0.000 0.312 53 A C -1.033 176.390 177.584 -0.268 0.000 1.113 53 A CA -0.705 51.097 52.037 -0.391 0.000 0.779 53 A CB 1.328 19.924 19.000 -0.672 0.000 1.307 53 A HN 0.240 nan 8.150 nan 0.000 0.436 54 Q N 0.714 120.373 119.800 -0.234 0.000 2.616 54 Q HA 0.398 4.751 4.340 0.022 0.000 0.254 54 Q C -1.494 174.509 176.000 0.005 0.000 0.975 54 Q CA -0.861 54.892 55.803 -0.084 0.000 0.976 54 Q CB 0.643 29.369 28.738 -0.020 0.000 1.594 54 Q HN 0.493 nan 8.270 nan 0.000 0.425 55 M N 2.385 121.990 119.600 0.008 0.000 2.217 55 M HA 0.151 4.644 4.480 0.022 0.000 0.352 55 M C 0.160 176.507 176.300 0.079 0.000 1.376 55 M CA -0.075 55.244 55.300 0.031 0.000 1.107 55 M CB 1.174 33.773 32.600 -0.002 0.000 1.723 55 M HN 0.819 nan 8.290 nan 0.000 0.461 56 V N 2.900 122.880 119.914 0.110 0.000 3.570 56 V HA 0.104 4.237 4.120 0.022 0.000 0.257 56 V C -0.092 176.032 176.094 0.050 0.000 1.272 56 V CA 0.612 62.995 62.300 0.140 0.000 1.079 56 V CB 0.359 32.318 31.823 0.228 0.000 0.829 56 V HN 0.929 nan 8.190 nan 0.000 0.454 57 K N 0.124 120.479 120.400 -0.074 0.000 2.592 57 K HA 0.383 4.716 4.320 0.022 0.000 0.259 57 K C -0.980 175.458 176.600 -0.270 0.000 0.937 57 K CA -0.071 56.027 56.287 -0.314 0.000 0.874 57 K CB 0.970 32.976 32.500 -0.824 0.000 1.339 57 K HN 0.031 nan 8.250 nan 0.000 0.425 58 T N 2.296 116.680 114.554 -0.283 0.000 2.938 58 T HA 0.429 4.792 4.350 0.022 0.000 0.285 58 T C -0.272 174.164 174.700 -0.440 0.000 1.028 58 T CA -0.423 61.591 62.100 -0.144 0.000 1.005 58 T CB 0.670 69.525 68.868 -0.021 0.000 1.157 58 T HN 0.525 nan 8.240 nan 0.000 0.550 59 Y N -0.814 119.419 120.300 -0.111 0.000 2.706 59 Y HA 0.426 4.989 4.550 0.021 0.000 0.255 59 Y C -0.587 174.604 175.900 -1.181 0.000 1.163 59 Y CA -0.603 57.191 58.100 -0.510 0.000 1.174 59 Y CB 0.175 38.332 38.460 -0.505 0.000 1.200 59 Y HN 0.553 nan 8.280 nan 0.000 0.544 60 Y N -3.603 116.614 120.300 -0.138 0.000 2.944 60 Y HA 0.216 4.779 4.550 0.022 0.000 0.312 60 Y C 0.593 176.295 175.900 -0.330 0.000 1.417 60 Y CA -1.715 56.204 58.100 -0.301 0.000 1.105 60 Y CB 0.074 38.458 38.460 -0.127 0.000 1.364 60 Y HN -0.144 nan 8.280 nan 0.000 0.540 61 Y N -0.899 119.496 120.300 0.157 0.000 2.224 61 Y HA -0.054 4.509 4.550 0.021 0.000 0.289 61 Y C 1.525 177.451 175.900 0.044 0.000 1.146 61 Y CA 1.349 59.489 58.100 0.067 0.000 1.182 61 Y CB -0.360 38.139 38.460 0.066 0.000 0.983 61 Y HN 0.269 nan 8.280 nan 0.000 0.524 62 S N -1.583 114.261 115.700 0.240 0.000 2.823 62 S HA 0.450 4.933 4.470 0.022 0.000 0.316 62 S C 1.013 175.667 174.600 0.089 0.000 1.116 62 S CA -0.124 58.153 58.200 0.127 0.000 0.911 62 S CB 1.257 64.516 63.200 0.098 0.000 1.276 62 S HN 0.176 nan 8.310 nan 0.000 0.565 63 S N -0.138 115.591 115.700 0.049 0.000 2.589 63 S HA 0.346 4.829 4.470 0.022 0.000 0.235 63 S C 0.438 175.047 174.600 0.014 0.000 1.051 63 S CA -0.299 57.918 58.200 0.028 0.000 0.978 63 S CB -0.066 63.138 63.200 0.007 0.000 0.929 63 S HN 0.540 nan 8.310 nan 0.000 0.523 64 R N 2.404 122.912 120.500 0.012 0.000 2.698 64 R HA 0.172 4.526 4.340 0.022 0.000 0.266 64 R C -0.595 175.690 176.300 -0.026 0.000 1.026 64 R CA 0.448 56.543 56.100 -0.008 0.000 1.102 64 R CB 0.200 30.497 30.300 -0.004 0.000 0.978 64 R HN 0.307 nan 8.270 nan 0.000 0.436 65 D N 1.643 122.012 120.400 -0.052 0.000 2.295 65 D HA 0.147 4.800 4.640 0.022 0.000 0.248 65 D C 0.246 176.490 176.300 -0.094 0.000 1.154 65 D CA -0.092 53.857 54.000 -0.085 0.000 0.857 65 D CB 1.324 42.055 40.800 -0.115 0.000 1.117 65 D HN 0.634 nan 8.370 nan 0.000 0.468 66 G N 3.640 112.388 108.800 -0.086 0.000 3.575 66 G HA2 -0.077 3.896 3.960 0.022 0.000 0.273 66 G HA3 -0.077 3.896 3.960 0.022 0.000 0.273 66 G C 0.864 175.716 174.900 -0.080 0.000 1.053 66 G CA -0.318 44.741 45.100 -0.069 0.000 0.803 66 G HN 0.551 nan 8.290 nan 0.000 0.528 67 N N -0.009 118.610 118.700 -0.135 0.000 2.724 67 N HA 0.208 4.961 4.740 0.022 0.000 0.226 67 N C 1.616 176.952 175.510 -0.291 0.000 1.030 67 N CA 1.609 54.589 53.050 -0.117 0.000 1.038 67 N CB 0.635 39.072 38.487 -0.084 0.000 1.475 67 N HN 0.301 nan 8.380 nan 0.000 0.472 68 G N 0.518 108.966 108.800 -0.586 0.000 2.699 68 G HA2 -0.207 3.766 3.960 0.022 0.000 0.198 68 G HA3 -0.207 3.766 3.960 0.022 0.000 0.198 68 G C 0.934 175.317 174.900 -0.862 0.000 1.033 68 G CA 0.407 44.567 45.100 -1.568 0.000 0.728 68 G HN 0.508 nan 8.290 nan 0.000 0.484 69 H N 1.108 119.978 119.070 -0.334 0.000 2.267 69 H HA -0.188 4.382 4.556 0.022 0.000 0.291 69 H C 2.748 178.085 175.328 0.014 0.000 1.094 69 H CA 2.951 58.991 56.048 -0.013 0.000 1.227 69 H CB -0.527 29.242 29.762 0.011 0.000 1.351 69 H HN 0.470 nan 8.280 nan 0.000 0.483 70 G N -1.191 107.608 108.800 -0.002 0.000 2.408 70 G HA2 -0.219 3.754 3.960 0.022 0.000 0.217 70 G HA3 -0.219 3.754 3.960 0.022 0.000 0.217 70 G C 1.802 176.676 174.900 -0.043 0.000 1.150 70 G CA 1.133 46.218 45.100 -0.026 0.000 0.776 70 G HN 0.396 nan 8.290 nan 0.000 0.542 71 T N -0.468 114.039 114.554 -0.078 0.000 2.821 71 T HA -0.069 4.294 4.350 0.022 0.000 0.267 71 T C 1.964 176.685 174.700 0.035 0.000 1.046 71 T CA 1.048 63.162 62.100 0.024 0.000 1.139 71 T CB -0.320 68.522 68.868 -0.042 0.000 0.871 71 T HN 0.373 nan 8.240 nan 0.000 0.454 72 H N 0.569 119.603 119.070 -0.059 0.000 2.253 72 H HA -0.118 4.450 4.556 0.019 0.000 0.296 72 H C 2.487 177.785 175.328 -0.049 0.000 1.067 72 H CA 2.035 58.091 56.048 0.014 0.000 1.245 72 H CB -0.639 29.206 29.762 0.138 0.000 1.364 72 H HN 0.333 nan 8.280 nan 0.000 0.494 73 C N 1.255 120.545 119.300 -0.016 0.000 2.376 73 C HA -0.216 4.257 4.460 0.022 0.000 0.275 73 C C 3.243 178.201 174.990 -0.054 0.000 1.200 73 C CA 1.361 60.343 59.018 -0.060 0.000 1.756 73 C CB -1.451 26.239 27.740 -0.083 0.000 2.050 73 C HN 0.722 nan 8.230 nan 0.000 0.460 74 A N 0.930 123.749 122.820 -0.001 0.000 1.873 74 A HA -0.049 4.284 4.320 0.022 0.000 0.218 74 A C 2.427 180.106 177.584 0.158 0.000 1.193 74 A CA 2.559 54.630 52.037 0.057 0.000 0.629 74 A CB -1.532 17.461 19.000 -0.013 0.000 0.826 74 A HN 0.606 nan 8.150 nan 0.000 0.447 75 G N -1.302 107.577 108.800 0.131 0.000 2.599 75 G HA2 -0.309 3.664 3.960 0.022 0.000 0.219 75 G HA3 -0.309 3.664 3.960 0.022 0.000 0.219 75 G C 1.599 176.378 174.900 -0.202 0.000 1.193 75 G CA 1.856 46.873 45.100 -0.138 0.000 0.778 75 G HN 0.452 nan 8.290 nan 0.000 0.589 76 T N -0.215 114.173 114.554 -0.277 0.000 2.951 76 T HA -0.033 4.330 4.350 0.022 0.000 0.268 76 T C 2.370 176.876 174.700 -0.323 0.000 1.073 76 T CA 1.147 63.032 62.100 -0.357 0.000 1.134 76 T CB -0.097 68.542 68.868 -0.381 0.000 0.884 76 T HN 0.194 nan 8.240 nan 0.000 0.479 77 V N 0.293 120.097 119.914 -0.183 0.000 2.719 77 V HA 0.361 4.494 4.120 0.022 0.000 0.252 77 V C 1.206 177.236 176.094 -0.108 0.000 1.065 77 V CA 1.719 63.938 62.300 -0.135 0.000 1.086 77 V CB -0.018 31.771 31.823 -0.056 0.000 0.700 77 V HN 0.512 nan 8.190 nan 0.000 0.467 78 G N 0.385 109.142 108.800 -0.071 0.000 5.515 78 G HA2 0.264 4.237 3.960 0.022 0.000 0.198 78 G HA3 0.264 4.237 3.960 0.022 0.000 0.198 78 G C -0.103 174.786 174.900 -0.019 0.000 0.858 78 G CA 0.321 45.391 45.100 -0.050 0.000 0.634 78 G HN 0.788 nan 8.290 nan 0.000 0.290 79 S N -0.717 114.903 115.700 -0.134 0.000 2.610 79 S HA 0.484 4.967 4.470 0.022 0.000 0.273 79 S C 1.440 175.892 174.600 -0.246 0.000 1.274 79 S CA -0.365 57.657 58.200 -0.297 0.000 1.023 79 S CB 2.522 65.424 63.200 -0.497 0.000 0.962 79 S HN 0.398 nan 8.310 nan 0.000 0.523 80 R N 1.020 121.379 120.500 -0.235 0.000 2.133 80 R HA -0.168 4.185 4.340 0.022 0.000 0.245 80 R C 1.682 177.808 176.300 -0.289 0.000 1.137 80 R CA 2.637 58.611 56.100 -0.211 0.000 0.947 80 R CB -0.955 29.227 30.300 -0.195 0.000 0.865 80 R HN 0.834 nan 8.270 nan 0.000 0.437 81 T N -1.256 113.022 114.554 -0.461 0.000 3.021 81 T HA 0.045 4.408 4.350 0.022 0.000 0.245 81 T C 0.708 174.947 174.700 -0.767 0.000 1.028 81 T CA 0.604 62.303 62.100 -0.668 0.000 1.139 81 T CB -0.004 68.220 68.868 -1.074 0.000 0.884 81 T HN 0.235 nan 8.240 nan 0.000 0.457 82 Y N 1.746 121.898 120.300 -0.246 0.000 2.502 82 Y HA 0.478 5.037 4.550 0.016 0.000 0.295 82 Y C 1.349 177.038 175.900 -0.352 0.000 1.193 82 Y CA -0.977 56.951 58.100 -0.287 0.000 1.295 82 Y CB -0.299 37.971 38.460 -0.317 0.000 1.059 82 Y HN 0.130 nan 8.280 nan 0.000 0.514 83 G N -1.453 107.168 108.800 -0.299 0.000 2.498 83 G HA2 0.439 4.412 3.960 0.022 0.000 0.312 83 G HA3 0.439 4.412 3.960 0.022 0.000 0.312 83 G C 0.309 174.977 174.900 -0.387 0.000 1.230 83 G CA -0.510 44.395 45.100 -0.326 0.000 0.968 83 G HN -0.050 nan 8.290 nan 0.000 0.481 84 V N 0.333 120.008 119.914 -0.397 0.000 2.244 84 V HA -0.051 4.082 4.120 0.022 0.000 0.244 84 V C 1.293 177.252 176.094 -0.225 0.000 1.042 84 V CA 1.054 63.129 62.300 -0.376 0.000 1.006 84 V CB -0.228 31.417 31.823 -0.297 0.000 0.641 84 V HN 0.314 nan 8.190 nan 0.000 0.446 85 V N 1.219 121.042 119.914 -0.152 0.000 2.259 85 V HA 0.205 4.338 4.120 0.022 0.000 0.267 85 V C 0.932 176.977 176.094 -0.082 0.000 1.051 85 V CA -0.226 62.043 62.300 -0.053 0.000 0.830 85 V CB 0.826 32.656 31.823 0.012 0.000 1.080 85 V HN 0.441 nan 8.190 nan 0.000 0.467 86 K N 2.674 122.993 120.400 -0.134 0.000 2.555 86 K HA 0.052 4.385 4.320 0.022 0.000 0.193 86 K C 0.879 177.460 176.600 -0.032 0.000 1.032 86 K CA 0.688 56.909 56.287 -0.111 0.000 1.004 86 K CB 0.152 32.557 32.500 -0.158 0.000 0.804 86 K HN 0.483 nan 8.250 nan 0.000 0.496 87 K N -0.280 120.121 120.400 0.003 0.000 2.533 87 K HA 0.067 4.400 4.320 0.022 0.000 0.202 87 K C 0.027 176.629 176.600 0.003 0.000 1.096 87 K CA -0.133 56.163 56.287 0.014 0.000 1.056 87 K CB 1.393 33.915 32.500 0.037 0.000 0.890 87 K HN -0.086 nan 8.250 nan 0.000 0.552 88 T N 0.952 115.505 114.554 -0.002 0.000 2.802 88 T HA 0.021 4.384 4.350 0.022 0.000 0.305 88 T C -0.334 174.320 174.700 -0.076 0.000 1.053 88 T CA -0.023 62.064 62.100 -0.021 0.000 1.058 88 T CB 0.761 69.623 68.868 -0.009 0.000 0.988 88 T HN 0.120 nan 8.240 nan 0.000 0.539 89 Q N 2.337 122.055 119.800 -0.136 0.000 2.293 89 Q HA 0.602 4.955 4.340 0.022 0.000 0.261 89 Q C -1.624 174.118 176.000 -0.429 0.000 0.960 89 Q CA -0.427 55.202 55.803 -0.289 0.000 0.882 89 Q CB 0.904 29.458 28.738 -0.308 0.000 1.275 89 Q HN 0.612 nan 8.270 nan 0.000 0.445 90 L N 4.412 125.324 121.223 -0.519 0.000 2.346 90 L HA 0.615 4.968 4.340 0.022 0.000 0.276 90 L C -0.979 175.475 176.870 -0.693 0.000 1.006 90 L CA -0.674 53.871 54.840 -0.491 0.000 0.817 90 L CB 1.271 43.123 42.059 -0.345 0.000 1.272 90 L HN 0.673 nan 8.230 nan 0.000 0.421 91 F N 0.341 120.113 119.950 -0.297 0.000 2.507 91 F HA 0.625 5.165 4.527 0.023 0.000 0.325 91 F C 0.753 176.447 175.800 -0.178 0.000 1.116 91 F CA -0.752 57.071 58.000 -0.294 0.000 0.930 91 F CB 2.126 40.791 39.000 -0.558 0.000 1.146 91 F HN 0.411 nan 8.300 nan 0.000 0.447 92 G N 1.677 110.527 108.800 0.084 0.000 2.348 92 G HA2 0.587 4.560 3.960 0.022 0.000 0.312 92 G HA3 0.587 4.560 3.960 0.022 0.000 0.312 92 G C -1.558 173.431 174.900 0.148 0.000 1.126 92 G CA -0.583 44.559 45.100 0.070 0.000 0.865 92 G HN 0.472 nan 8.290 nan 0.000 0.474 93 V N 2.003 122.023 119.914 0.177 0.000 2.525 93 V HA 0.392 4.525 4.120 0.022 0.000 0.299 93 V C -0.098 176.091 176.094 0.159 0.000 1.034 93 V CA -0.984 61.424 62.300 0.181 0.000 0.863 93 V CB 1.728 33.735 31.823 0.307 0.000 0.999 93 V HN 0.826 nan 8.190 nan 0.000 0.423 94 K N 4.054 124.551 120.400 0.161 0.000 2.299 94 K HA 0.482 4.815 4.320 0.022 0.000 0.268 94 K C 0.404 177.217 176.600 0.356 0.000 1.075 94 K CA -0.418 55.983 56.287 0.190 0.000 0.936 94 K CB 1.394 33.975 32.500 0.134 0.000 1.228 94 K HN 0.575 nan 8.250 nan 0.000 0.454 95 V N 2.065 122.124 119.914 0.242 0.000 3.523 95 V HA 0.276 4.409 4.120 0.022 0.000 0.255 95 V C 0.269 176.489 176.094 0.209 0.000 1.226 95 V CA -0.176 62.258 62.300 0.222 0.000 1.092 95 V CB -0.327 31.522 31.823 0.043 0.000 0.817 95 V HN 0.491 nan 8.190 nan 0.000 0.458 96 L N 2.907 124.161 121.223 0.051 0.000 2.307 96 L HA 0.563 4.916 4.340 0.022 0.000 0.284 96 L C 0.025 176.686 176.870 -0.349 0.000 1.023 96 L CA -0.795 53.991 54.840 -0.089 0.000 0.810 96 L CB 1.384 43.411 42.059 -0.054 0.000 1.231 96 L HN 0.297 nan 8.230 nan 0.000 0.423 97 D N 0.302 120.399 120.400 -0.505 0.000 2.349 97 D HA -0.085 4.568 4.640 0.022 0.000 0.239 97 D C 0.284 176.410 176.300 -0.290 0.000 1.315 97 D CA -0.261 53.370 54.000 -0.616 0.000 0.937 97 D CB 0.588 41.124 40.800 -0.440 0.000 1.133 97 D HN 0.400 nan 8.370 nan 0.000 0.489 98 D N -1.106 119.169 120.400 -0.208 0.000 2.338 98 D HA -0.020 4.633 4.640 0.022 0.000 0.239 98 D C 0.211 176.462 176.300 -0.082 0.000 1.095 98 D CA 0.219 54.148 54.000 -0.118 0.000 0.888 98 D CB -0.166 40.589 40.800 -0.076 0.000 0.899 98 D HN 0.310 nan 8.370 nan 0.000 0.525 99 N N -0.560 118.084 118.700 -0.094 0.000 2.197 99 N HA 0.100 4.853 4.740 0.022 0.000 0.201 99 N C 1.323 176.781 175.510 -0.087 0.000 1.148 99 N CA 0.471 53.481 53.050 -0.066 0.000 0.883 99 N CB 1.489 39.942 38.487 -0.056 0.000 1.012 99 N HN 0.151 nan 8.380 nan 0.000 0.507 100 G N 0.939 109.669 108.800 -0.116 0.000 2.131 100 G HA2 -0.248 3.725 3.960 0.022 0.000 0.223 100 G HA3 -0.248 3.725 3.960 0.022 0.000 0.223 100 G C -0.094 174.725 174.900 -0.134 0.000 0.990 100 G CA 0.325 45.339 45.100 -0.143 0.000 0.671 100 G HN 0.429 nan 8.290 nan 0.000 0.521 101 S N -0.972 114.659 115.700 -0.115 0.000 2.664 101 S HA 0.968 5.451 4.470 0.022 0.000 0.304 101 S C 0.214 174.773 174.600 -0.069 0.000 1.099 101 S CA -0.247 57.899 58.200 -0.091 0.000 1.003 101 S CB 2.793 65.947 63.200 -0.077 0.000 1.092 101 S HN 1.811 nan 8.310 nan 0.000 0.525 102 G N -1.004 107.773 108.800 -0.039 0.000 2.673 102 G HA2 0.612 4.585 3.960 0.022 0.000 0.292 102 G HA3 0.612 4.585 3.960 0.022 0.000 0.292 102 G C -1.220 173.670 174.900 -0.017 0.000 1.450 102 G CA -0.411 44.703 45.100 0.023 0.000 0.837 102 G HN 0.987 nan 8.290 nan 0.000 0.505 103 Q N -0.394 119.411 119.800 0.010 0.000 2.221 103 Q HA 0.593 4.946 4.340 0.022 0.000 0.242 103 Q C 0.623 176.652 176.000 0.048 0.000 0.940 103 Q CA -0.724 55.061 55.803 -0.031 0.000 0.896 103 Q CB 0.652 29.381 28.738 -0.013 0.000 1.226 103 Q HN 0.666 nan 8.270 nan 0.000 0.463 104 Y N 0.514 120.789 120.300 -0.041 0.000 2.263 104 Y HA -0.145 4.418 4.550 0.021 0.000 0.292 104 Y C 2.832 178.686 175.900 -0.077 0.000 1.130 104 Y CA 1.904 59.971 58.100 -0.054 0.000 1.179 104 Y CB -0.417 38.015 38.460 -0.046 0.000 0.998 104 Y HN 0.783 nan 8.280 nan 0.000 0.532 105 S N -1.329 114.426 115.700 0.091 0.000 2.368 105 S HA -0.221 4.262 4.470 0.022 0.000 0.225 105 S C 2.159 176.699 174.600 -0.101 0.000 1.030 105 S CA 1.652 59.846 58.200 -0.011 0.000 0.999 105 S CB -1.238 61.952 63.200 -0.017 0.000 0.844 105 S HN 0.585 nan 8.310 nan 0.000 0.459 106 T N 1.660 116.128 114.554 -0.143 0.000 2.951 106 T HA -0.037 4.326 4.350 0.022 0.000 0.268 106 T C 1.811 176.274 174.700 -0.395 0.000 1.073 106 T CA 1.029 62.892 62.100 -0.395 0.000 1.134 106 T CB -0.744 67.833 68.868 -0.485 0.000 0.884 106 T HN 0.500 nan 8.240 nan 0.000 0.479 107 I N -0.135 120.349 120.570 -0.143 0.000 2.439 107 I HA 0.189 4.372 4.170 0.022 0.000 0.251 107 I C 2.071 178.128 176.117 -0.100 0.000 1.139 107 I CA 0.691 61.935 61.300 -0.093 0.000 1.438 107 I CB -0.853 37.162 38.000 0.025 0.000 1.085 107 I HN 0.250 nan 8.210 nan 0.000 0.427 108 I N 1.685 122.203 120.570 -0.087 0.000 2.163 108 I HA -0.286 3.897 4.170 0.022 0.000 0.243 108 I C 2.835 178.904 176.117 -0.080 0.000 1.085 108 I CA 1.736 62.986 61.300 -0.084 0.000 1.347 108 I CB -0.777 37.179 38.000 -0.073 0.000 1.044 108 I HN 0.376 nan 8.210 nan 0.000 0.408 109 A N 0.868 123.614 122.820 -0.123 0.000 1.873 109 A HA -0.223 4.110 4.320 0.022 0.000 0.218 109 A C 2.458 180.012 177.584 -0.050 0.000 1.193 109 A CA 2.213 54.188 52.037 -0.102 0.000 0.629 109 A CB -1.687 17.194 19.000 -0.197 0.000 0.826 109 A HN 0.487 nan 8.150 nan 0.000 0.447 110 G N -1.113 107.552 108.800 -0.226 0.000 2.450 110 G HA2 -0.226 3.747 3.960 0.022 0.000 0.220 110 G HA3 -0.226 3.747 3.960 0.022 0.000 0.220 110 G C 1.609 176.580 174.900 0.119 0.000 1.130 110 G CA 1.271 46.377 45.100 0.010 0.000 0.760 110 G HN 0.499 nan 8.290 nan 0.000 0.557 111 M N 0.222 119.837 119.600 0.024 0.000 2.160 111 M HA 0.026 4.519 4.480 0.022 0.000 0.264 111 M C 1.984 178.282 176.300 -0.003 0.000 1.073 111 M CA 1.061 56.363 55.300 0.003 0.000 1.142 111 M CB -0.219 32.362 32.600 -0.032 0.000 1.358 111 M HN 0.015 nan 8.290 nan 0.000 0.422 112 D N 0.296 120.704 120.400 0.013 0.000 2.218 112 D HA -0.150 4.503 4.640 0.022 0.000 0.204 112 D C 1.600 177.913 176.300 0.021 0.000 0.976 112 D CA 1.097 55.099 54.000 0.003 0.000 0.853 112 D CB -0.276 40.531 40.800 0.012 0.000 0.939 112 D HN 0.305 nan 8.370 nan 0.000 0.481 113 F N 1.230 121.161 119.950 -0.031 0.000 2.060 113 F HA -0.184 4.355 4.527 0.021 0.000 0.295 113 F C 2.255 177.996 175.800 -0.098 0.000 1.120 113 F CA 1.227 59.222 58.000 -0.010 0.000 1.205 113 F CB -0.498 38.561 39.000 0.099 0.000 0.986 113 F HN -0.124 nan 8.300 nan 0.000 0.470 114 V N 1.317 121.149 119.914 -0.137 0.000 2.490 114 V HA -0.165 3.968 4.120 0.022 0.000 0.250 114 V C 2.285 178.050 176.094 -0.548 0.000 1.061 114 V CA 1.965 63.890 62.300 -0.624 0.000 1.064 114 V CB -1.251 30.002 31.823 -0.951 0.000 0.670 114 V HN 0.497 nan 8.190 nan 0.000 0.461 115 A N -0.268 122.363 122.820 -0.315 0.000 1.940 115 A HA -0.198 4.135 4.320 0.022 0.000 0.219 115 A C 2.570 180.015 177.584 -0.231 0.000 1.176 115 A CA 2.478 54.379 52.037 -0.228 0.000 0.631 115 A CB -0.913 18.004 19.000 -0.138 0.000 0.814 115 A HN 0.723 nan 8.150 nan 0.000 0.446 116 S N -0.632 114.903 115.700 -0.275 0.000 2.341 116 S HA -0.143 4.340 4.470 0.022 0.000 0.216 116 S C 1.820 176.233 174.600 -0.312 0.000 1.034 116 S CA 1.405 59.456 58.200 -0.248 0.000 0.964 116 S CB -0.464 62.609 63.200 -0.212 0.000 0.882 116 S HN 0.572 nan 8.310 nan 0.000 0.469 117 D N 1.423 121.501 120.400 -0.536 0.000 2.190 117 D HA -0.186 4.468 4.640 0.022 0.000 0.200 117 D C 2.107 178.219 176.300 -0.314 0.000 0.992 117 D CA 1.549 55.228 54.000 -0.535 0.000 0.854 117 D CB -0.240 39.980 40.800 -0.966 0.000 0.936 117 D HN 0.631 nan 8.370 nan 0.000 0.462 118 K N 0.328 120.555 120.400 -0.287 0.000 2.152 118 K HA -0.205 4.128 4.320 0.022 0.000 0.206 118 K C 1.271 177.808 176.600 -0.106 0.000 1.048 118 K CA 1.581 57.799 56.287 -0.114 0.000 0.933 118 K CB -0.555 31.885 32.500 -0.100 0.000 0.721 118 K HN 0.193 nan 8.250 nan 0.000 0.447 119 N N 1.633 120.252 118.700 -0.136 0.000 2.585 119 N HA -0.133 4.620 4.740 0.022 0.000 0.188 119 N C -0.046 175.417 175.510 -0.078 0.000 1.102 119 N CA 1.169 54.164 53.050 -0.092 0.000 0.920 119 N CB -0.125 38.309 38.487 -0.088 0.000 0.963 119 N HN 0.533 nan 8.380 nan 0.000 0.447 120 N N -0.046 118.595 118.700 -0.098 0.000 2.480 120 N HA 0.157 4.911 4.740 0.022 0.000 0.281 120 N C -0.814 174.657 175.510 -0.065 0.000 1.381 120 N CA -0.379 52.627 53.050 -0.073 0.000 0.903 120 N CB 0.474 38.917 38.487 -0.073 0.000 1.274 120 N HN -0.036 nan 8.380 nan 0.000 0.505 121 R N -0.603 119.865 120.500 -0.053 0.000 2.888 121 R HA 0.389 4.742 4.340 0.022 0.000 0.264 121 R C -1.141 175.174 176.300 0.025 0.000 1.045 121 R CA -0.856 55.232 56.100 -0.021 0.000 0.962 121 R CB 0.744 31.006 30.300 -0.062 0.000 1.210 121 R HN 0.012 nan 8.270 nan 0.000 0.479 122 N N 0.254 118.994 118.700 0.066 0.000 2.801 122 N HA 0.199 4.952 4.740 0.022 0.000 0.235 122 N C -1.302 174.263 175.510 0.093 0.000 1.069 122 N CA -0.164 52.925 53.050 0.065 0.000 0.946 122 N CB 0.338 38.858 38.487 0.055 0.000 1.212 122 N HN 0.426 nan 8.380 nan 0.000 0.509 123 c N 4.263 122.915 118.600 0.086 0.000 3.075 123 c HA 0.310 4.893 4.570 0.022 0.000 0.262 123 c C -1.030 173.097 174.090 0.062 0.000 1.371 123 c CA -1.224 55.164 56.329 0.098 0.000 1.594 123 c CB 0.179 42.773 42.510 0.140 0.000 1.849 123 c HN 0.591 nan 8.230 nan 0.000 0.475 124 P HA -0.168 nan 4.420 nan 0.000 0.217 124 P C 1.453 178.767 177.300 0.023 0.000 1.148 124 P CA 1.503 64.620 63.100 0.027 0.000 0.828 124 P CB 0.174 31.887 31.700 0.021 0.000 0.783 125 K N -1.379 119.037 120.400 0.028 0.000 2.393 125 K HA 0.392 4.725 4.320 0.022 0.000 0.193 125 K C 1.186 177.801 176.600 0.024 0.000 1.026 125 K CA 0.439 56.737 56.287 0.018 0.000 1.064 125 K CB 0.272 32.782 32.500 0.017 0.000 0.833 125 K HN 0.243 nan 8.250 nan 0.000 0.521 126 G N -0.464 108.361 108.800 0.042 0.000 2.359 126 G HA2 0.139 4.112 3.960 0.022 0.000 0.314 126 G HA3 0.139 4.112 3.960 0.022 0.000 0.314 126 G C -1.798 173.149 174.900 0.078 0.000 1.364 126 G CA -0.897 44.230 45.100 0.046 0.000 0.978 126 G HN -0.138 nan 8.290 nan 0.000 0.615 127 V N -0.499 119.468 119.914 0.087 0.000 2.777 127 V HA 0.727 4.860 4.120 0.022 0.000 0.306 127 V C -0.166 176.004 176.094 0.127 0.000 1.112 127 V CA -0.676 61.708 62.300 0.139 0.000 0.917 127 V CB 1.696 33.604 31.823 0.142 0.000 1.018 127 V HN 1.033 nan 8.190 nan 0.000 0.426 128 V N 2.324 122.340 119.914 0.170 0.000 3.046 128 V HA 1.007 5.140 4.120 0.022 0.000 0.316 128 V C -0.031 176.175 176.094 0.187 0.000 1.104 128 V CA -0.473 61.911 62.300 0.140 0.000 1.006 128 V CB 2.201 34.097 31.823 0.121 0.000 1.058 128 V HN 1.118 nan 8.190 nan 0.000 0.440 129 A N 1.302 124.204 122.820 0.138 0.000 2.486 129 A HA 0.818 5.151 4.320 0.022 0.000 0.300 129 A C -0.732 176.925 177.584 0.121 0.000 1.048 129 A CA -0.450 51.685 52.037 0.163 0.000 0.696 129 A CB 2.023 21.078 19.000 0.092 0.000 1.278 129 A HN 0.874 nan 8.150 nan 0.000 0.405 130 S N 1.657 117.436 115.700 0.131 0.000 2.707 130 S HA 0.610 5.093 4.470 0.022 0.000 0.312 130 S C -1.454 173.204 174.600 0.097 0.000 1.116 130 S CA -0.417 57.841 58.200 0.098 0.000 1.078 130 S CB -0.050 63.200 63.200 0.084 0.000 0.997 130 S HN 0.579 nan 8.310 nan 0.000 0.477 131 L N 4.703 125.976 121.223 0.083 0.000 2.335 131 L HA 0.442 4.795 4.340 0.022 0.000 0.268 131 L C 0.354 177.278 176.870 0.090 0.000 1.037 131 L CA 0.001 54.892 54.840 0.085 0.000 0.895 131 L CB 1.386 43.484 42.059 0.065 0.000 1.266 131 L HN 0.567 nan 8.230 nan 0.000 0.439 132 S N 5.510 121.280 115.700 0.117 0.000 3.965 132 S HA 0.595 5.078 4.470 0.022 0.000 0.195 132 S C -0.181 174.533 174.600 0.190 0.000 1.449 132 S CA -0.390 57.901 58.200 0.152 0.000 0.965 132 S CB -0.491 62.806 63.200 0.162 0.000 1.459 132 S HN 0.493 nan 8.310 nan 0.000 0.476 133 L N -1.858 119.434 121.223 0.115 0.000 2.838 133 L HA 1.003 5.356 4.340 0.022 0.000 0.266 133 L C -0.576 176.341 176.870 0.080 0.000 1.040 133 L CA -0.774 54.116 54.840 0.083 0.000 0.906 133 L CB 1.226 43.336 42.059 0.085 0.000 1.501 133 L HN 0.432 nan 8.230 nan 0.000 0.407 134 G N -1.238 107.615 108.800 0.089 0.000 2.316 134 G HA2 0.629 4.602 3.960 0.022 0.000 0.296 134 G HA3 0.629 4.602 3.960 0.022 0.000 0.296 134 G C -1.078 173.928 174.900 0.177 0.000 1.399 134 G CA 0.191 45.376 45.100 0.143 0.000 0.833 134 G HN 1.495 nan 8.290 nan 0.000 0.565 135 G N -1.687 107.296 108.800 0.305 0.000 2.650 135 G HA2 0.787 4.760 3.960 0.022 0.000 0.310 135 G HA3 0.787 4.760 3.960 0.022 0.000 0.310 135 G C 0.227 175.406 174.900 0.465 0.000 1.270 135 G CA 0.488 45.782 45.100 0.323 0.000 0.810 135 G HN 1.689 nan 8.290 nan 0.000 0.493 136 G N -1.342 107.694 108.800 0.394 0.000 2.594 136 G HA2 0.422 4.395 3.960 0.022 0.000 0.243 136 G HA3 0.422 4.395 3.960 0.022 0.000 0.243 136 G C -0.153 174.927 174.900 0.300 0.000 1.229 136 G CA -0.110 45.183 45.100 0.322 0.000 0.843 136 G HN 0.859 nan 8.290 nan 0.000 0.578 137 Y N 1.181 121.513 120.300 0.054 0.000 2.895 137 Y HA 0.265 4.828 4.550 0.021 0.000 0.334 137 Y C 0.661 176.576 175.900 0.024 0.000 1.261 137 Y CA 0.998 59.101 58.100 0.004 0.000 1.560 137 Y CB 0.460 38.885 38.460 -0.057 0.000 1.253 137 Y HN 0.589 nan 8.280 nan 0.000 0.582 138 S N 3.298 118.523 115.700 -0.791 0.000 2.546 138 S HA 0.329 4.813 4.470 0.022 0.000 0.272 138 S C 0.191 174.331 174.600 -0.767 0.000 1.140 138 S CA -0.242 57.608 58.200 -0.584 0.000 0.920 138 S CB 1.012 64.007 63.200 -0.343 0.000 1.083 138 S HN 0.928 nan 8.310 nan 0.000 0.476 139 S N 2.729 118.151 115.700 -0.464 0.000 2.562 139 S HA 0.040 4.523 4.470 0.022 0.000 0.221 139 S C 1.269 175.742 174.600 -0.212 0.000 0.975 139 S CA 0.744 58.757 58.200 -0.310 0.000 0.918 139 S CB -0.434 62.739 63.200 -0.044 0.000 0.772 139 S HN 0.722 nan 8.310 nan 0.000 0.531 140 S N 1.387 116.961 115.700 -0.209 0.000 2.439 140 S HA 0.125 4.608 4.470 0.022 0.000 0.224 140 S C 1.727 176.188 174.600 -0.230 0.000 1.029 140 S CA 0.529 58.631 58.200 -0.163 0.000 0.946 140 S CB -0.504 62.630 63.200 -0.109 0.000 0.797 140 S HN 0.373 nan 8.310 nan 0.000 0.504 141 V N 3.299 122.991 119.914 -0.370 0.000 2.515 141 V HA -0.139 3.994 4.120 0.022 0.000 0.250 141 V C 1.960 177.872 176.094 -0.304 0.000 1.058 141 V CA 1.653 63.692 62.300 -0.435 0.000 1.064 141 V CB -0.900 30.445 31.823 -0.797 0.000 0.675 141 V HN 0.407 nan 8.190 nan 0.000 0.461 142 N N -0.426 118.093 118.700 -0.301 0.000 2.270 142 N HA -0.082 4.671 4.740 0.022 0.000 0.181 142 N C 2.097 177.526 175.510 -0.134 0.000 1.016 142 N CA 1.357 54.283 53.050 -0.206 0.000 0.870 142 N CB -0.359 38.003 38.487 -0.208 0.000 0.979 142 N HN 0.295 nan 8.380 nan 0.000 0.431 143 S N 0.275 115.895 115.700 -0.133 0.000 2.348 143 S HA -0.016 4.467 4.470 0.022 0.000 0.221 143 S C 1.984 176.534 174.600 -0.083 0.000 1.033 143 S CA 1.135 59.282 58.200 -0.088 0.000 1.010 143 S CB -0.336 62.815 63.200 -0.083 0.000 0.891 143 S HN 0.448 nan 8.310 nan 0.000 0.442 144 A N 1.396 124.154 122.820 -0.103 0.000 1.883 144 A HA -0.012 4.322 4.320 0.022 0.000 0.217 144 A C 2.358 179.898 177.584 -0.074 0.000 1.186 144 A CA 2.075 54.060 52.037 -0.087 0.000 0.624 144 A CB -1.280 17.661 19.000 -0.100 0.000 0.822 144 A HN 0.603 nan 8.150 nan 0.000 0.444 145 A N -0.399 122.371 122.820 -0.084 0.000 1.902 145 A HA 0.171 4.504 4.320 0.022 0.000 0.217 145 A C 2.500 180.056 177.584 -0.047 0.000 1.181 145 A CA 2.172 54.173 52.037 -0.061 0.000 0.623 145 A CB -0.991 17.971 19.000 -0.063 0.000 0.818 145 A HN 1.115 nan 8.150 nan 0.000 0.443 146 A N -0.606 122.184 122.820 -0.050 0.000 1.968 146 A HA -0.082 4.251 4.320 0.022 0.000 0.217 146 A C 2.233 179.797 177.584 -0.034 0.000 1.169 146 A CA 1.248 53.264 52.037 -0.034 0.000 0.638 146 A CB -0.405 18.578 19.000 -0.028 0.000 0.812 146 A HN 0.525 nan 8.150 nan 0.000 0.446 147 R N -1.092 119.383 120.500 -0.042 0.000 2.073 147 R HA -0.126 4.227 4.340 0.022 0.000 0.234 147 R C 2.141 178.414 176.300 -0.044 0.000 1.134 147 R CA 1.508 57.583 56.100 -0.041 0.000 0.952 147 R CB -0.640 29.634 30.300 -0.044 0.000 0.850 147 R HN 0.498 nan 8.270 nan 0.000 0.433 148 L N 1.546 122.739 121.223 -0.050 0.000 2.012 148 L HA -0.252 4.101 4.340 0.022 0.000 0.210 148 L C 2.401 179.243 176.870 -0.046 0.000 1.073 148 L CA 2.043 56.848 54.840 -0.059 0.000 0.748 148 L CB -0.756 41.267 42.059 -0.060 0.000 0.891 148 L HN 0.119 nan 8.230 nan 0.000 0.431 149 Q N -0.550 119.231 119.800 -0.032 0.000 2.119 149 Q HA -0.174 4.179 4.340 0.022 0.000 0.201 149 Q C 2.283 178.273 176.000 -0.017 0.000 0.972 149 Q CA 2.261 58.053 55.803 -0.018 0.000 0.847 149 Q CB -0.421 28.312 28.738 -0.008 0.000 0.903 149 Q HN 0.720 nan 8.270 nan 0.000 0.433 150 S N -0.722 114.965 115.700 -0.021 0.000 2.436 150 S HA -0.097 4.386 4.470 0.022 0.000 0.228 150 S C 1.933 176.519 174.600 -0.024 0.000 1.014 150 S CA 0.856 59.045 58.200 -0.018 0.000 0.950 150 S CB -0.643 62.547 63.200 -0.017 0.000 0.784 150 S HN 0.518 nan 8.310 nan 0.000 0.504 151 S N 0.689 116.369 115.700 -0.034 0.000 2.547 151 S HA 0.296 4.779 4.470 0.022 0.000 0.235 151 S C 1.503 176.079 174.600 -0.039 0.000 0.980 151 S CA 0.845 59.020 58.200 -0.042 0.000 0.941 151 S CB -0.877 62.287 63.200 -0.060 0.000 0.763 151 S HN 1.660 nan 8.310 nan 0.000 0.532 152 G N -0.678 108.104 108.800 -0.029 0.000 2.159 152 G HA2 -0.123 3.850 3.960 0.022 0.000 0.170 152 G HA3 -0.123 3.850 3.960 0.022 0.000 0.170 152 G C -0.177 174.715 174.900 -0.013 0.000 1.007 152 G CA -0.201 44.887 45.100 -0.020 0.000 0.672 152 G HN 0.618 nan 8.290 nan 0.000 0.507 153 V N 1.922 121.825 119.914 -0.018 0.000 2.769 153 V HA 0.769 4.902 4.120 0.022 0.000 0.312 153 V C 0.583 176.686 176.094 0.015 0.000 1.058 153 V CA -0.944 61.354 62.300 -0.004 0.000 0.952 153 V CB 1.862 33.661 31.823 -0.041 0.000 1.019 153 V HN 0.321 nan 8.190 nan 0.000 0.445 154 M N 4.260 123.883 119.600 0.038 0.000 2.365 154 M HA 0.358 4.851 4.480 0.022 0.000 0.350 154 M C -0.983 175.349 176.300 0.052 0.000 1.274 154 M CA -0.258 55.070 55.300 0.047 0.000 1.252 154 M CB 0.332 32.968 32.600 0.061 0.000 1.297 154 M HN 0.411 nan 8.290 nan 0.000 0.438 155 V N 5.205 125.141 119.914 0.037 0.000 2.415 155 V HA 0.357 4.490 4.120 0.022 0.000 0.267 155 V C 0.681 176.802 176.094 0.045 0.000 1.042 155 V CA -0.442 61.880 62.300 0.037 0.000 1.000 155 V CB 0.070 31.903 31.823 0.016 0.000 1.015 155 V HN 0.854 nan 8.190 nan 0.000 0.478 156 A N 5.606 128.460 122.820 0.055 0.000 2.305 156 A HA 0.800 5.133 4.320 0.022 0.000 0.322 156 A C -0.637 176.977 177.584 0.049 0.000 1.187 156 A CA -0.478 51.591 52.037 0.054 0.000 0.825 156 A CB 1.322 20.360 19.000 0.064 0.000 1.164 156 A HN 0.633 nan 8.150 nan 0.000 0.498 157 V N 2.175 122.113 119.914 0.039 0.000 2.525 157 V HA 0.546 4.679 4.120 0.022 0.000 0.299 157 V C 0.578 176.690 176.094 0.030 0.000 1.034 157 V CA -0.496 61.826 62.300 0.036 0.000 0.863 157 V CB 1.420 33.260 31.823 0.028 0.000 0.999 157 V HN 1.254 nan 8.190 nan 0.000 0.423 158 A N 3.743 126.588 122.820 0.042 0.000 2.524 158 A HA 0.531 4.864 4.320 0.022 0.000 0.250 158 A C 1.557 179.152 177.584 0.018 0.000 1.078 158 A CA 0.551 52.610 52.037 0.036 0.000 0.761 158 A CB 0.483 19.517 19.000 0.057 0.000 1.012 158 A HN 1.484 nan 8.150 nan 0.000 0.500 159 A N 2.673 125.487 122.820 -0.010 0.000 2.019 159 A HA 0.412 4.745 4.320 0.022 0.000 0.219 159 A C 1.573 179.152 177.584 -0.008 0.000 1.164 159 A CA 1.843 53.876 52.037 -0.007 0.000 0.644 159 A CB -0.867 18.102 19.000 -0.051 0.000 0.805 159 A HN 2.856 nan 8.150 nan 0.000 0.449 160 G N -2.098 106.687 108.800 -0.025 0.000 2.479 160 G HA2 0.043 4.016 3.960 0.022 0.000 0.686 160 G HA3 0.043 4.016 3.960 0.022 0.000 0.686 160 G C -0.615 174.264 174.900 -0.035 0.000 1.295 160 G CA -0.133 44.897 45.100 -0.118 0.000 0.922 160 G HN 0.229 nan 8.290 nan 0.000 0.582 161 N N 0.597 119.251 118.700 -0.077 0.000 2.365 161 N HA 0.162 4.915 4.740 0.022 0.000 0.257 161 N C 0.799 176.339 175.510 0.050 0.000 1.287 161 N CA -0.012 53.095 53.050 0.096 0.000 0.882 161 N CB 0.137 38.607 38.487 -0.028 0.000 1.250 161 N HN 0.597 nan 8.380 nan 0.000 0.507 162 N N 0.518 119.179 118.700 -0.065 0.000 2.251 162 N HA 0.000 4.753 4.740 0.022 0.000 0.217 162 N C -0.016 175.536 175.510 0.070 0.000 1.124 162 N CA -0.180 52.853 53.050 -0.027 0.000 0.843 162 N CB 0.214 38.630 38.487 -0.119 0.000 1.024 162 N HN -0.017 nan 8.380 nan 0.000 0.501 163 N N 0.937 119.705 118.700 0.113 0.000 2.710 163 N HA -0.244 4.509 4.740 0.022 0.000 0.249 163 N C -0.642 174.954 175.510 0.143 0.000 1.059 163 N CA 0.720 53.880 53.050 0.183 0.000 0.720 163 N CB -1.002 37.606 38.487 0.202 0.000 0.983 163 N HN 0.543 nan 8.380 nan 0.000 0.544 164 A N -0.668 122.115 122.820 -0.061 0.000 2.616 164 A HA 0.507 4.840 4.320 0.022 0.000 0.253 164 A C -0.488 176.665 177.584 -0.717 0.000 1.239 164 A CA -0.246 51.685 52.037 -0.176 0.000 0.914 164 A CB 0.569 19.640 19.000 0.118 0.000 1.454 164 A HN 0.343 nan 8.150 nan 0.000 0.460 165 D N 0.375 120.508 120.400 -0.444 0.000 2.317 165 D HA 0.368 5.021 4.640 0.022 0.000 0.252 165 D C 1.053 177.294 176.300 -0.099 0.000 1.174 165 D CA 0.449 54.218 54.000 -0.385 0.000 0.866 165 D CB 1.465 42.200 40.800 -0.107 0.000 1.127 165 D HN 0.509 nan 8.370 nan 0.000 0.467 166 A N 4.007 126.806 122.820 -0.035 0.000 2.272 166 A HA -0.140 4.193 4.320 0.022 0.000 0.213 166 A C 2.195 179.834 177.584 0.092 0.000 1.183 166 A CA 1.590 53.720 52.037 0.155 0.000 0.719 166 A CB -0.482 18.579 19.000 0.102 0.000 0.771 166 A HN 0.724 nan 8.150 nan 0.000 0.484 167 R N 0.573 121.065 120.500 -0.012 0.000 2.115 167 R HA -0.112 4.241 4.340 0.022 0.000 0.230 167 R C 1.396 177.645 176.300 -0.085 0.000 1.111 167 R CA 1.711 57.792 56.100 -0.031 0.000 0.976 167 R CB -1.516 28.752 30.300 -0.054 0.000 0.870 167 R HN 0.833 nan 8.270 nan 0.000 0.445 168 N N -0.766 117.765 118.700 -0.281 0.000 2.313 168 N HA 0.162 4.915 4.740 0.022 0.000 0.207 168 N C -1.128 173.986 175.510 -0.660 0.000 1.141 168 N CA -0.127 52.667 53.050 -0.427 0.000 0.830 168 N CB 0.236 38.394 38.487 -0.549 0.000 1.008 168 N HN 0.604 nan 8.380 nan 0.000 0.481 169 Y N -0.561 119.820 120.300 0.136 0.000 2.462 169 Y HA 0.475 5.038 4.550 0.023 0.000 0.346 169 Y C -0.133 175.819 175.900 0.086 0.000 0.976 169 Y CA -1.143 57.023 58.100 0.110 0.000 1.044 169 Y CB 1.875 40.373 38.460 0.063 0.000 1.230 169 Y HN -0.230 nan 8.280 nan 0.000 0.455 170 S N 3.663 119.489 115.700 0.210 0.000 2.552 170 S HA 0.630 5.113 4.470 0.022 0.000 0.314 170 S C -2.406 172.173 174.600 -0.036 0.000 1.099 170 S CA -0.959 57.233 58.200 -0.015 0.000 1.070 170 S CB 1.956 65.010 63.200 -0.244 0.000 0.998 170 S HN 0.697 nan 8.310 nan 0.000 0.474 171 P HA -0.118 nan 4.420 nan 0.000 0.535 171 P C 0.854 178.159 177.300 0.008 0.000 0.604 171 P CA 1.181 64.255 63.100 -0.043 0.000 2.509 171 P CB -0.915 30.766 31.700 -0.032 0.000 1.141 172 A N 0.505 123.360 122.820 0.057 0.000 1.929 172 A HA -0.275 4.058 4.320 0.022 0.000 0.221 172 A C 1.798 179.426 177.584 0.074 0.000 1.211 172 A CA 3.199 55.284 52.037 0.081 0.000 0.657 172 A CB -1.657 17.434 19.000 0.152 0.000 0.827 172 A HN 0.462 nan 8.150 nan 0.000 0.462 173 S N -0.667 115.086 115.700 0.087 0.000 2.679 173 S HA 0.261 4.744 4.470 0.022 0.000 0.233 173 S C 0.199 174.842 174.600 0.071 0.000 0.951 173 S CA 0.364 58.621 58.200 0.095 0.000 0.973 173 S CB -0.037 63.266 63.200 0.171 0.000 0.778 173 S HN 0.486 nan 8.310 nan 0.000 0.477 174 E N 3.607 123.823 120.200 0.028 0.000 1.963 174 E HA 0.255 4.618 4.350 0.022 0.000 0.274 174 E C -1.162 175.452 176.600 0.023 0.000 1.061 174 E CA -2.627 53.779 56.400 0.009 0.000 0.847 174 E CB 0.845 30.527 29.700 -0.029 0.000 1.083 174 E HN 0.189 nan 8.360 nan 0.000 0.402 175 P HA -0.273 nan 4.420 nan 0.000 0.216 175 P C 0.991 178.306 177.300 0.026 0.000 1.150 175 P CA 1.486 64.607 63.100 0.034 0.000 0.843 175 P CB 0.186 31.907 31.700 0.035 0.000 0.787 176 S N -0.602 115.109 115.700 0.019 0.000 2.500 176 S HA -0.028 4.455 4.470 0.022 0.000 0.239 176 S C 1.370 175.980 174.600 0.016 0.000 0.989 176 S CA 0.775 58.985 58.200 0.016 0.000 0.951 176 S CB -1.571 61.635 63.200 0.009 0.000 0.759 176 S HN 0.184 nan 8.310 nan 0.000 0.523 177 V N -1.716 118.206 119.914 0.015 0.000 3.653 177 V HA 0.551 4.684 4.120 0.022 0.000 0.281 177 V C 0.555 176.665 176.094 0.027 0.000 1.132 177 V CA -0.966 61.345 62.300 0.018 0.000 0.915 177 V CB 0.596 32.426 31.823 0.011 0.000 1.241 177 V HN 0.301 nan 8.190 nan 0.000 0.441 178 c N 1.605 120.223 118.600 0.030 0.000 2.621 178 c HA 0.598 5.181 4.570 0.022 0.000 0.272 178 c C 0.626 174.730 174.090 0.023 0.000 1.119 178 c CA -0.190 56.160 56.329 0.034 0.000 1.593 178 c CB -1.650 40.888 42.510 0.046 0.000 1.749 178 c HN 0.969 nan 8.230 nan 0.000 0.420 179 T N 3.385 117.948 114.554 0.015 0.000 2.888 179 T HA 0.293 4.656 4.350 0.022 0.000 0.301 179 T C 0.106 174.782 174.700 -0.041 0.000 1.001 179 T CA 0.069 62.169 62.100 -0.000 0.000 1.147 179 T CB 0.742 69.614 68.868 0.007 0.000 0.931 179 T HN 0.452 nan 8.240 nan 0.000 0.541 180 V N 2.788 122.664 119.914 -0.063 0.000 2.495 180 V HA 0.695 4.828 4.120 0.022 0.000 0.298 180 V C 0.796 176.743 176.094 -0.246 0.000 1.031 180 V CA -0.783 61.440 62.300 -0.128 0.000 0.871 180 V CB 1.831 33.627 31.823 -0.045 0.000 0.988 180 V HN 1.063 nan 8.190 nan 0.000 0.432 181 G N 2.477 110.923 108.800 -0.589 0.000 2.511 181 G HA2 0.746 4.719 3.960 0.022 0.000 0.316 181 G HA3 0.746 4.719 3.960 0.022 0.000 0.316 181 G C -0.550 174.129 174.900 -0.369 0.000 1.210 181 G CA -0.235 44.433 45.100 -0.721 0.000 0.969 181 G HN 1.070 nan 8.290 nan 0.000 0.492 182 A N -0.200 122.590 122.820 -0.050 0.000 2.340 182 A HA 0.820 5.153 4.320 0.022 0.000 0.331 182 A C 0.283 178.015 177.584 0.247 0.000 1.140 182 A CA -0.188 51.919 52.037 0.117 0.000 0.801 182 A CB 1.318 20.422 19.000 0.173 0.000 1.234 182 A HN 1.562 nan 8.150 nan 0.000 0.469 183 S N 0.651 116.494 115.700 0.239 0.000 2.600 183 S HA 0.741 5.224 4.470 0.022 0.000 0.300 183 S C -0.723 174.013 174.600 0.227 0.000 1.087 183 S CA -0.579 57.734 58.200 0.189 0.000 0.965 183 S CB 1.504 64.815 63.200 0.185 0.000 1.089 183 S HN 0.813 nan 8.310 nan 0.000 0.496 184 D N -0.554 119.921 120.400 0.126 0.000 2.529 184 D HA 0.289 4.942 4.640 0.022 0.000 0.273 184 D C 1.139 177.297 176.300 -0.236 0.000 1.197 184 D CA -1.092 52.956 54.000 0.079 0.000 1.070 184 D CB 0.401 41.218 40.800 0.028 0.000 1.134 184 D HN 0.644 nan 8.370 nan 0.000 0.590 185 R N -0.995 118.960 120.500 -0.909 0.000 2.323 185 R HA -0.022 4.331 4.340 0.022 0.000 0.198 185 R C 0.318 176.121 176.300 -0.830 0.000 0.988 185 R CA 0.597 55.906 56.100 -1.320 0.000 1.041 185 R CB -0.640 28.476 30.300 -1.975 0.000 0.926 185 R HN 0.436 nan 8.270 nan 0.000 0.476 186 Y N 1.052 121.188 120.300 -0.274 0.000 2.493 186 Y HA 0.167 4.727 4.550 0.016 0.000 0.275 186 Y C -0.152 175.680 175.900 -0.114 0.000 1.183 186 Y CA -0.322 57.678 58.100 -0.166 0.000 1.258 186 Y CB 0.510 38.887 38.460 -0.139 0.000 1.108 186 Y HN 0.085 nan 8.280 nan 0.000 0.521 187 D N -0.066 120.316 120.400 -0.030 0.000 3.099 187 D HA -0.180 4.473 4.640 0.022 0.000 0.213 187 D C -0.143 176.142 176.300 -0.026 0.000 1.121 187 D CA 0.482 54.472 54.000 -0.016 0.000 0.951 187 D CB -0.926 39.863 40.800 -0.019 0.000 1.102 187 D HN 0.374 nan 8.370 nan 0.000 0.423 188 R N 0.401 120.898 120.500 -0.005 0.000 2.500 188 R HA 0.457 4.810 4.340 0.022 0.000 0.277 188 R C 0.847 177.115 176.300 -0.053 0.000 1.026 188 R CA -0.794 55.285 56.100 -0.035 0.000 1.058 188 R CB 1.313 31.606 30.300 -0.012 0.000 1.078 188 R HN 0.062 nan 8.270 nan 0.000 0.509 189 R N 1.148 121.591 120.500 -0.095 0.000 2.570 189 R HA 0.016 4.369 4.340 0.022 0.000 0.277 189 R C -0.653 175.605 176.300 -0.070 0.000 1.039 189 R CA 0.178 56.240 56.100 -0.063 0.000 1.065 189 R CB 0.551 30.818 30.300 -0.055 0.000 0.964 189 R HN 0.540 nan 8.270 nan 0.000 0.428 190 S N 2.276 117.897 115.700 -0.132 0.000 2.549 190 S HA -0.062 4.422 4.470 0.022 0.000 0.286 190 S C 1.378 175.709 174.600 -0.449 0.000 1.314 190 S CA 0.063 58.021 58.200 -0.403 0.000 1.062 190 S CB 1.346 64.055 63.200 -0.820 0.000 0.865 190 S HN 0.819 nan 8.310 nan 0.000 0.498 191 S N 2.260 117.798 115.700 -0.271 0.000 2.465 191 S HA -0.170 4.313 4.470 0.022 0.000 0.241 191 S C 1.194 175.774 174.600 -0.034 0.000 1.000 191 S CA 1.171 59.323 58.200 -0.080 0.000 0.964 191 S CB -0.680 62.541 63.200 0.034 0.000 0.763 191 S HN 0.819 nan 8.310 nan 0.000 0.512 192 F N 0.571 120.581 119.950 0.100 0.000 2.731 192 F HA 0.530 5.069 4.527 0.019 0.000 0.298 192 F C 0.908 176.765 175.800 0.094 0.000 1.106 192 F CA -0.825 57.225 58.000 0.082 0.000 1.329 192 F CB -0.890 38.142 39.000 0.054 0.000 1.100 192 F HN 0.065 nan 8.300 nan 0.000 0.592 193 S N 1.887 117.495 115.700 -0.152 0.000 2.546 193 S HA 0.006 4.489 4.470 0.022 0.000 0.290 193 S C 0.335 175.046 174.600 0.184 0.000 1.290 193 S CA -0.260 57.979 58.200 0.065 0.000 1.069 193 S CB -0.406 62.812 63.200 0.030 0.000 0.846 193 S HN 0.504 nan 8.310 nan 0.000 0.495 194 N N 1.821 120.586 118.700 0.108 0.000 2.326 194 N HA 0.437 5.190 4.740 0.022 0.000 0.239 194 N C -0.588 174.965 175.510 0.071 0.000 1.301 194 N CA 0.142 53.181 53.050 -0.017 0.000 0.909 194 N CB 0.386 38.849 38.487 -0.039 0.000 1.156 194 N HN 0.730 nan 8.380 nan 0.000 0.462 195 Y N -2.952 117.432 120.300 0.140 0.000 2.958 195 Y HA 0.719 5.281 4.550 0.021 0.000 0.315 195 Y C -0.179 175.798 175.900 0.128 0.000 1.541 195 Y CA -0.800 57.396 58.100 0.160 0.000 1.087 195 Y CB 0.668 39.244 38.460 0.194 0.000 1.593 195 Y HN 0.713 nan 8.280 nan 0.000 0.446 196 G N -0.126 108.957 108.800 0.471 0.000 2.354 196 G HA2 0.248 4.221 3.960 0.022 0.000 0.582 196 G HA3 0.248 4.221 3.960 0.022 0.000 0.582 196 G C 0.105 175.111 174.900 0.178 0.000 1.316 196 G CA -0.152 45.115 45.100 0.279 0.000 0.995 196 G HN 1.597 nan 8.290 nan 0.000 0.573 197 S N -1.454 114.316 115.700 0.116 0.000 2.522 197 S HA 0.115 4.598 4.470 0.022 0.000 0.227 197 S C 2.031 176.669 174.600 0.064 0.000 0.986 197 S CA 1.842 60.086 58.200 0.073 0.000 0.929 197 S CB 0.620 63.850 63.200 0.051 0.000 0.769 197 S HN 1.650 nan 8.310 nan 0.000 0.529 198 V N 0.479 120.433 119.914 0.068 0.000 3.506 198 V HA 0.374 4.507 4.120 0.022 0.000 0.263 198 V C 0.466 176.592 176.094 0.054 0.000 1.203 198 V CA 0.072 62.406 62.300 0.056 0.000 1.133 198 V CB -0.264 31.591 31.823 0.054 0.000 0.802 198 V HN 0.399 nan 8.190 nan 0.000 0.459 199 L N 0.754 122.017 121.223 0.067 0.000 2.461 199 L HA 0.194 4.548 4.340 0.022 0.000 0.272 199 L C 1.293 178.196 176.870 0.055 0.000 1.197 199 L CA 1.004 55.868 54.840 0.039 0.000 0.836 199 L CB 0.490 42.573 42.059 0.041 0.000 1.105 199 L HN 0.212 nan 8.230 nan 0.000 0.477 200 D N 2.237 122.654 120.400 0.030 0.000 2.423 200 D HA 0.278 4.931 4.640 0.022 0.000 0.208 200 D C 0.093 176.443 176.300 0.082 0.000 1.068 200 D CA 0.569 54.603 54.000 0.056 0.000 0.860 200 D CB 1.388 42.215 40.800 0.045 0.000 0.992 200 D HN 0.306 nan 8.370 nan 0.000 0.504 201 I N -0.992 119.609 120.570 0.052 0.000 2.857 201 I HA 0.199 4.382 4.170 0.022 0.000 0.304 201 I C -1.905 174.175 176.117 -0.061 0.000 1.643 201 I CA -0.630 60.750 61.300 0.134 0.000 0.942 201 I CB 1.810 39.876 38.000 0.110 0.000 1.368 201 I HN -0.369 nan 8.210 nan 0.000 0.583 202 F N 1.888 121.867 119.950 0.049 0.000 2.522 202 F HA 0.854 5.393 4.527 0.020 0.000 0.324 202 F C 0.619 176.437 175.800 0.030 0.000 1.077 202 F CA -0.349 57.676 58.000 0.040 0.000 0.944 202 F CB 2.096 41.116 39.000 0.032 0.000 1.175 202 F HN 0.391 nan 8.300 nan 0.000 0.468 203 G N 1.319 110.168 108.800 0.081 0.000 2.680 203 G HA2 0.636 4.609 3.960 0.022 0.000 0.290 203 G HA3 0.636 4.609 3.960 0.022 0.000 0.290 203 G C -3.235 171.617 174.900 -0.081 0.000 1.355 203 G CA -2.087 43.012 45.100 -0.000 0.000 0.903 203 G HN 0.220 nan 8.290 nan 0.000 0.474 204 P HA 0.202 nan 4.420 nan 0.000 0.262 204 P C 0.584 177.673 177.300 -0.352 0.000 1.199 204 P CA 0.440 63.303 63.100 -0.395 0.000 0.763 204 P CB 1.248 32.350 31.700 -0.997 0.000 0.790 205 G N 1.790 110.612 108.800 0.036 0.000 3.314 205 G HA2 0.053 4.026 3.960 0.022 0.000 0.230 205 G HA3 0.053 4.026 3.960 0.022 0.000 0.230 205 G C -0.130 174.992 174.900 0.370 0.000 1.058 205 G CA 0.120 45.329 45.100 0.182 0.000 0.926 205 G HN 0.413 nan 8.290 nan 0.000 0.564 206 T N 1.906 116.736 114.554 0.460 0.000 2.795 206 T HA 0.446 4.809 4.350 0.022 0.000 0.282 206 T C 0.562 175.600 174.700 0.564 0.000 0.980 206 T CA 0.605 63.003 62.100 0.496 0.000 1.012 206 T CB 1.376 70.477 68.868 0.389 0.000 0.936 206 T HN 1.156 nan 8.240 nan 0.000 0.457 207 S N 3.228 119.148 115.700 0.366 0.000 3.477 207 S HA -0.144 4.339 4.470 0.022 0.000 0.426 207 S C -0.131 174.670 174.600 0.334 0.000 0.874 207 S CA -0.246 58.143 58.200 0.315 0.000 1.341 207 S CB -1.866 61.512 63.200 0.297 0.000 0.917 207 S HN 0.623 nan 8.310 nan 0.000 0.607 208 I N 2.909 123.583 120.570 0.173 0.000 2.306 208 I HA 0.332 4.515 4.170 0.022 0.000 0.288 208 I C 0.483 176.684 176.117 0.139 0.000 1.036 208 I CA -0.793 60.565 61.300 0.098 0.000 1.221 208 I CB 1.166 39.245 38.000 0.132 0.000 1.385 208 I HN 0.665 nan 8.210 nan 0.000 0.472 209 L N 6.722 127.981 121.223 0.059 0.000 2.477 209 L HA 0.215 4.568 4.340 0.022 0.000 0.272 209 L C 0.330 177.105 176.870 -0.158 0.000 1.157 209 L CA 1.183 56.013 54.840 -0.016 0.000 0.889 209 L CB 0.525 42.587 42.059 0.005 0.000 1.158 209 L HN 0.682 nan 8.230 nan 0.000 0.473 210 S N 1.626 117.145 115.700 -0.302 0.000 2.880 210 S HA 0.642 5.126 4.470 0.022 0.000 0.308 210 S C -0.689 173.518 174.600 -0.655 0.000 1.195 210 S CA -0.054 57.749 58.200 -0.661 0.000 0.866 210 S CB 1.065 63.675 63.200 -0.982 0.000 1.254 210 S HN 0.804 nan 8.310 nan 0.000 0.571 211 T N 0.226 114.457 114.554 -0.539 0.000 2.898 211 T HA 0.438 4.801 4.350 0.022 0.000 0.301 211 T C -0.530 174.161 174.700 -0.016 0.000 1.049 211 T CA -0.294 61.517 62.100 -0.483 0.000 1.095 211 T CB 0.460 68.848 68.868 -0.800 0.000 0.976 211 T HN 0.539 nan 8.240 nan 0.000 0.539 212 W N 2.959 124.190 121.300 -0.114 0.000 3.062 212 W HA 0.487 5.162 4.660 0.025 0.000 0.336 212 W C -0.355 176.271 176.519 0.178 0.000 1.224 212 W CA -1.708 55.673 57.345 0.059 0.000 1.159 212 W CB 1.670 31.160 29.460 0.050 0.000 1.454 212 W HN 0.958 nan 8.180 nan 0.000 0.569 213 I N 0.954 121.307 120.570 -0.362 0.000 2.993 213 I HA 0.458 4.641 4.170 0.022 0.000 0.286 213 I C 1.041 177.233 176.117 0.125 0.000 1.215 213 I CA 1.405 62.637 61.300 -0.113 0.000 1.393 213 I CB 0.266 38.099 38.000 -0.278 0.000 1.371 213 I HN 0.768 nan 8.210 nan 0.000 0.602 214 G N 2.191 111.035 108.800 0.074 0.000 2.175 214 G HA2 -0.050 3.923 3.960 0.022 0.000 0.244 214 G HA3 -0.050 3.923 3.960 0.022 0.000 0.244 214 G C 0.992 175.891 174.900 -0.001 0.000 0.982 214 G CA -0.025 45.113 45.100 0.063 0.000 0.641 214 G HN 2.238 nan 8.290 nan 0.000 0.527 215 G N -1.127 107.627 108.800 -0.076 0.000 2.176 215 G HA2 0.091 4.064 3.960 0.022 0.000 0.252 215 G HA3 0.091 4.064 3.960 0.022 0.000 0.252 215 G C 0.700 175.530 174.900 -0.116 0.000 1.024 215 G CA 1.496 46.279 45.100 -0.528 0.000 0.755 215 G HN 2.190 nan 8.290 nan 0.000 0.507 216 S N -1.258 114.613 115.700 0.286 0.000 2.618 216 S HA 0.938 5.421 4.470 0.022 0.000 0.284 216 S C 0.203 174.994 174.600 0.319 0.000 1.102 216 S CA 0.358 58.728 58.200 0.284 0.000 0.984 216 S CB 2.037 65.373 63.200 0.227 0.000 1.280 216 S HN 1.811 nan 8.310 nan 0.000 0.525 217 T N -1.793 112.838 114.554 0.128 0.000 2.821 217 T HA 0.748 5.111 4.350 0.022 0.000 0.306 217 T C -1.192 173.444 174.700 -0.107 0.000 1.313 217 T CA -0.974 61.096 62.100 -0.051 0.000 1.012 217 T CB 1.836 70.506 68.868 -0.330 0.000 1.298 217 T HN 1.161 nan 8.240 nan 0.000 0.502 218 R N 0.587 120.995 120.500 -0.154 0.000 2.725 218 R HA 0.559 4.912 4.340 0.022 0.000 0.254 218 R C -1.753 174.479 176.300 -0.113 0.000 1.076 218 R CA -0.553 55.418 56.100 -0.215 0.000 0.940 218 R CB 1.379 31.370 30.300 -0.514 0.000 1.260 218 R HN 0.659 nan 8.270 nan 0.000 0.466 219 S N 3.939 119.568 115.700 -0.117 0.000 2.537 219 S HA 0.589 5.072 4.470 0.022 0.000 0.275 219 S C 0.147 174.663 174.600 -0.140 0.000 1.272 219 S CA -0.441 57.733 58.200 -0.045 0.000 1.050 219 S CB 0.335 63.534 63.200 -0.001 0.000 0.961 219 S HN 0.434 nan 8.310 nan 0.000 0.496 220 I N -0.669 119.806 120.570 -0.158 0.000 3.354 220 I HA 0.736 4.919 4.170 0.022 0.000 0.316 220 I C -0.713 175.359 176.117 -0.075 0.000 1.182 220 I CA -0.980 60.206 61.300 -0.191 0.000 0.942 220 I CB 2.077 39.878 38.000 -0.331 0.000 1.299 220 I HN 0.338 nan 8.210 nan 0.000 0.473 221 S N -0.086 115.570 115.700 -0.074 0.000 2.536 221 S HA 0.969 5.452 4.470 0.022 0.000 0.298 221 S C -0.285 174.198 174.600 -0.196 0.000 1.083 221 S CA -0.343 57.858 58.200 0.001 0.000 0.995 221 S CB 1.733 64.976 63.200 0.073 0.000 1.058 221 S HN 1.267 nan 8.310 nan 0.000 0.488 222 G N 0.294 109.074 108.800 -0.033 0.000 2.340 222 G HA2 0.320 4.293 3.960 0.022 0.000 0.298 222 G HA3 0.320 4.293 3.960 0.022 0.000 0.298 222 G C 0.211 175.272 174.900 0.269 0.000 1.498 222 G CA -0.085 44.907 45.100 -0.178 0.000 0.847 222 G HN 0.654 nan 8.290 nan 0.000 0.594 223 T N -1.887 112.847 114.554 0.300 0.000 3.113 223 T HA 0.072 4.435 4.350 0.022 0.000 0.263 223 T C 2.124 176.903 174.700 0.131 0.000 1.143 223 T CA 1.844 64.076 62.100 0.220 0.000 1.090 223 T CB 0.200 69.160 68.868 0.153 0.000 0.922 223 T HN 0.376 nan 8.240 nan 0.000 0.521 224 S N 0.829 116.604 115.700 0.125 0.000 2.414 224 S HA 0.167 4.650 4.470 0.022 0.000 0.227 224 S C 1.648 176.304 174.600 0.093 0.000 1.022 224 S CA 0.698 58.976 58.200 0.131 0.000 0.958 224 S CB -0.291 63.045 63.200 0.227 0.000 0.797 224 S HN 0.396 nan 8.310 nan 0.000 0.493 225 M N 0.266 119.939 119.600 0.121 0.000 2.509 225 M HA 0.327 4.820 4.480 0.022 0.000 0.250 225 M C 1.796 178.252 176.300 0.259 0.000 1.132 225 M CA 0.342 55.751 55.300 0.181 0.000 1.080 225 M CB -0.145 32.569 32.600 0.191 0.000 1.408 225 M HN 0.277 nan 8.290 nan 0.000 0.484 226 A N -0.574 122.336 122.820 0.151 0.000 1.878 226 A HA -0.037 4.296 4.320 0.022 0.000 0.213 226 A C 2.144 179.804 177.584 0.125 0.000 1.192 226 A CA 1.717 53.797 52.037 0.072 0.000 0.619 226 A CB -1.035 17.974 19.000 0.015 0.000 0.837 226 A HN 0.366 nan 8.150 nan 0.000 0.446 227 T N 1.474 116.086 114.554 0.096 0.000 2.564 227 T HA -0.165 4.198 4.350 0.022 0.000 0.264 227 T C -0.169 174.587 174.700 0.093 0.000 1.100 227 T CA 2.238 64.387 62.100 0.082 0.000 1.171 227 T CB -1.509 67.403 68.868 0.073 0.000 0.863 227 T HN 0.506 nan 8.240 nan 0.000 0.430 228 P HA -0.167 nan 4.420 nan 0.000 0.217 228 P C 1.171 178.471 177.300 -0.000 0.000 1.148 228 P CA 1.498 64.614 63.100 0.026 0.000 0.828 228 P CB -0.285 31.404 31.700 -0.017 0.000 0.783 229 H N -0.109 118.936 119.070 -0.042 0.000 2.389 229 H HA -0.050 4.518 4.556 0.019 0.000 0.299 229 H C 2.041 177.362 175.328 -0.012 0.000 1.081 229 H CA 1.733 57.742 56.048 -0.065 0.000 1.345 229 H CB -0.267 29.440 29.762 -0.091 0.000 1.393 229 H HN 0.108 nan 8.280 nan 0.000 0.520 230 V N -0.982 119.020 119.914 0.146 0.000 2.591 230 V HA 0.041 4.174 4.120 0.022 0.000 0.249 230 V C 2.694 178.851 176.094 0.104 0.000 1.053 230 V CA 1.098 63.469 62.300 0.118 0.000 1.068 230 V CB -0.964 30.916 31.823 0.095 0.000 0.689 230 V HN 0.308 nan 8.190 nan 0.000 0.462 231 A N 1.794 124.664 122.820 0.083 0.000 1.858 231 A HA 0.017 4.350 4.320 0.022 0.000 0.216 231 A C 2.376 180.005 177.584 0.075 0.000 1.190 231 A CA 2.154 54.237 52.037 0.076 0.000 0.617 231 A CB -1.512 17.524 19.000 0.060 0.000 0.827 231 A HN 0.655 nan 8.150 nan 0.000 0.443 232 G N -0.730 108.096 108.800 0.044 0.000 2.448 232 G HA2 -0.003 3.970 3.960 0.022 0.000 0.218 232 G HA3 -0.003 3.970 3.960 0.022 0.000 0.218 232 G C 1.452 176.416 174.900 0.107 0.000 1.135 232 G CA 1.086 46.207 45.100 0.036 0.000 0.784 232 G HN 0.471 nan 8.290 nan 0.000 0.543 233 L N 1.359 122.655 121.223 0.121 0.000 2.044 233 L HA 0.279 4.632 4.340 0.022 0.000 0.205 233 L C 3.019 180.044 176.870 0.259 0.000 1.075 233 L CA 2.056 57.021 54.840 0.208 0.000 0.747 233 L CB -0.906 41.263 42.059 0.183 0.000 0.903 233 L HN 0.199 nan 8.230 nan 0.000 0.435 234 A N 0.050 122.979 122.820 0.182 0.000 1.869 234 A HA -0.253 4.080 4.320 0.022 0.000 0.218 234 A C 2.489 180.158 177.584 0.142 0.000 1.203 234 A CA 2.719 54.850 52.037 0.156 0.000 0.638 234 A CB -1.512 17.561 19.000 0.121 0.000 0.831 234 A HN 0.637 nan 8.150 nan 0.000 0.450 235 A N -1.568 121.334 122.820 0.136 0.000 1.883 235 A HA -0.152 4.181 4.320 0.022 0.000 0.217 235 A C 2.180 179.846 177.584 0.137 0.000 1.186 235 A CA 1.911 54.018 52.037 0.117 0.000 0.624 235 A CB -1.001 18.059 19.000 0.100 0.000 0.822 235 A HN 0.930 nan 8.150 nan 0.000 0.444 236 Y N 0.588 120.922 120.300 0.058 0.000 2.114 236 Y HA -0.212 4.352 4.550 0.025 0.000 0.282 236 Y C 1.839 177.785 175.900 0.076 0.000 1.165 236 Y CA 2.166 60.309 58.100 0.071 0.000 1.148 236 Y CB -0.368 38.148 38.460 0.092 0.000 0.972 236 Y HN 0.209 nan 8.280 nan 0.000 0.504 237 L N -0.593 120.625 121.223 -0.009 0.000 2.131 237 L HA -0.181 4.172 4.340 0.022 0.000 0.206 237 L C 2.607 179.425 176.870 -0.088 0.000 1.087 237 L CA 1.168 55.949 54.840 -0.098 0.000 0.767 237 L CB -0.550 41.547 42.059 0.063 0.000 0.917 237 L HN 0.264 nan 8.230 nan 0.000 0.441 238 M N -0.380 119.204 119.600 -0.026 0.000 2.082 238 M HA -0.247 4.246 4.480 0.022 0.000 0.258 238 M C 2.544 178.814 176.300 -0.049 0.000 1.069 238 M CA 2.542 57.822 55.300 -0.033 0.000 1.102 238 M CB -0.816 31.789 32.600 0.008 0.000 1.336 238 M HN 0.449 nan 8.290 nan 0.000 0.404 239 T N -0.531 113.997 114.554 -0.044 0.000 2.951 239 T HA -0.077 4.286 4.350 0.022 0.000 0.268 239 T C 1.456 176.104 174.700 -0.086 0.000 1.073 239 T CA 0.750 62.824 62.100 -0.044 0.000 1.134 239 T CB -0.098 68.762 68.868 -0.012 0.000 0.884 239 T HN 0.173 nan 8.240 nan 0.000 0.479 240 L N 1.480 122.611 121.223 -0.154 0.000 2.622 240 L HA 0.382 4.735 4.340 0.022 0.000 0.233 240 L C 2.054 178.852 176.870 -0.120 0.000 1.156 240 L CA 0.868 55.606 54.840 -0.171 0.000 0.866 240 L CB -1.080 40.808 42.059 -0.286 0.000 0.980 240 L HN 0.624 nan 8.230 nan 0.000 0.448 241 G N -0.734 108.004 108.800 -0.103 0.000 2.233 241 G HA2 -0.402 3.571 3.960 0.022 0.000 0.270 241 G HA3 -0.402 3.571 3.960 0.022 0.000 0.270 241 G C 1.474 176.290 174.900 -0.139 0.000 1.011 241 G CA 0.957 45.997 45.100 -0.099 0.000 0.762 241 G HN 0.428 nan 8.290 nan 0.000 0.511 242 K N -1.178 119.110 120.400 -0.186 0.000 2.167 242 K HA 0.111 4.444 4.320 0.022 0.000 0.203 242 K C 1.378 177.655 176.600 -0.538 0.000 1.052 242 K CA 1.334 57.438 56.287 -0.305 0.000 0.956 242 K CB 0.174 32.526 32.500 -0.247 0.000 0.735 242 K HN 0.402 nan 8.250 nan 0.000 0.451 243 T N -0.557 113.753 114.554 -0.407 0.000 2.681 243 T HA 0.264 4.627 4.350 0.022 0.000 0.296 243 T C -1.198 173.416 174.700 -0.143 0.000 1.157 243 T CA -0.727 61.165 62.100 -0.346 0.000 1.025 243 T CB 1.803 70.428 68.868 -0.405 0.000 1.441 243 T HN 0.168 nan 8.240 nan 0.000 0.504 244 T N -0.526 113.983 114.554 -0.075 0.000 2.910 244 T HA 0.740 5.103 4.350 0.022 0.000 0.287 244 T C 1.507 176.206 174.700 -0.002 0.000 1.050 244 T CA -0.173 61.907 62.100 -0.033 0.000 1.011 244 T CB 0.938 69.791 68.868 -0.024 0.000 1.195 244 T HN 0.705 nan 8.240 nan 0.000 0.540 245 A N 0.607 123.433 122.820 0.009 0.000 1.865 245 A HA 0.131 4.464 4.320 0.022 0.000 0.217 245 A C 2.548 180.146 177.584 0.023 0.000 1.191 245 A CA 2.133 54.184 52.037 0.023 0.000 0.623 245 A CB -1.600 17.412 19.000 0.020 0.000 0.826 245 A HN 1.252 nan 8.150 nan 0.000 0.444 246 A N -0.349 122.480 122.820 0.014 0.000 2.024 246 A HA -0.022 4.311 4.320 0.022 0.000 0.220 246 A C 2.065 179.667 177.584 0.030 0.000 1.164 246 A CA 2.212 54.260 52.037 0.017 0.000 0.643 246 A CB -0.546 18.460 19.000 0.010 0.000 0.806 246 A HN 1.113 nan 8.150 nan 0.000 0.451 247 S N -2.166 113.554 115.700 0.033 0.000 2.730 247 S HA 0.552 5.035 4.470 0.022 0.000 0.244 247 S C 1.445 176.107 174.600 0.102 0.000 1.022 247 S CA 0.523 58.760 58.200 0.062 0.000 1.014 247 S CB 0.185 63.422 63.200 0.061 0.000 0.963 247 S HN 0.745 nan 8.310 nan 0.000 0.540 248 A N 0.846 123.719 122.820 0.088 0.000 1.986 248 A HA -0.142 4.191 4.320 0.022 0.000 0.220 248 A C 2.293 179.980 177.584 0.171 0.000 1.171 248 A CA 1.630 53.747 52.037 0.134 0.000 0.640 248 A CB -1.379 17.682 19.000 0.102 0.000 0.811 248 A HN 0.709 nan 8.150 nan 0.000 0.451 249 c N -0.663 118.011 118.600 0.123 0.000 2.476 249 c HA -0.014 4.569 4.570 0.022 0.000 0.278 249 c C 2.906 177.064 174.090 0.113 0.000 1.274 249 c CA 1.224 57.618 56.329 0.109 0.000 1.713 249 c CB -0.952 41.605 42.510 0.078 0.000 2.039 249 c HN 0.710 nan 8.230 nan 0.000 0.484 250 R N -0.563 120.005 120.500 0.114 0.000 2.091 250 R HA -0.193 4.160 4.340 0.022 0.000 0.238 250 R C 2.196 178.564 176.300 0.113 0.000 1.136 250 R CA 2.270 58.431 56.100 0.101 0.000 0.959 250 R CB -1.284 29.071 30.300 0.093 0.000 0.856 250 R HN 0.732 nan 8.270 nan 0.000 0.437 251 Y N 1.185 121.515 120.300 0.049 0.000 2.163 251 Y HA -0.133 4.430 4.550 0.022 0.000 0.288 251 Y C 2.291 178.232 175.900 0.068 0.000 1.136 251 Y CA 1.967 60.098 58.100 0.052 0.000 1.147 251 Y CB -0.248 38.238 38.460 0.043 0.000 0.987 251 Y HN -0.020 nan 8.280 nan 0.000 0.509 252 I N 0.136 120.749 120.570 0.073 0.000 2.264 252 I HA -0.385 3.798 4.170 0.022 0.000 0.248 252 I C 2.617 178.723 176.117 -0.019 0.000 1.111 252 I CA 1.326 62.648 61.300 0.037 0.000 1.382 252 I CB -0.637 37.447 38.000 0.141 0.000 1.060 252 I HN 0.385 nan 8.210 nan 0.000 0.418 253 A N 0.167 122.991 122.820 0.007 0.000 1.873 253 A HA -0.212 4.122 4.320 0.022 0.000 0.215 253 A C 1.998 179.575 177.584 -0.012 0.000 1.186 253 A CA 1.835 53.887 52.037 0.024 0.000 0.616 253 A CB -0.527 18.500 19.000 0.045 0.000 0.823 253 A HN 0.305 nan 8.150 nan 0.000 0.442 254 D N -0.331 120.033 120.400 -0.061 0.000 2.144 254 D HA -0.100 4.553 4.640 0.022 0.000 0.199 254 D C 2.032 178.271 176.300 -0.101 0.000 0.984 254 D CA 1.982 55.939 54.000 -0.071 0.000 0.834 254 D CB -0.334 40.407 40.800 -0.097 0.000 0.955 254 D HN 0.608 nan 8.370 nan 0.000 0.465 255 T N -2.100 112.331 114.554 -0.205 0.000 3.107 255 T HA 0.475 4.838 4.350 0.022 0.000 0.249 255 T C 0.922 175.654 174.700 0.054 0.000 1.096 255 T CA -0.012 62.002 62.100 -0.143 0.000 1.012 255 T CB 0.223 68.883 68.868 -0.348 0.000 0.977 255 T HN 0.067 nan 8.240 nan 0.000 0.527 256 A N 1.823 124.684 122.820 0.069 0.000 2.325 256 A HA 0.400 4.733 4.320 0.022 0.000 0.260 256 A C 0.240 177.912 177.584 0.146 0.000 1.133 256 A CA -0.529 51.606 52.037 0.163 0.000 0.801 256 A CB -0.277 18.794 19.000 0.118 0.000 1.092 256 A HN 0.563 nan 8.150 nan 0.000 0.504 257 N N -0.107 118.639 118.700 0.078 0.000 2.444 257 N HA 0.360 5.113 4.740 0.022 0.000 0.271 257 N C -0.639 174.861 175.510 -0.017 0.000 1.069 257 N CA -0.064 52.956 53.050 -0.051 0.000 0.965 257 N CB 0.685 39.085 38.487 -0.145 0.000 1.092 257 N HN 0.531 nan 8.380 nan 0.000 0.476 258 K N 0.686 121.072 120.400 -0.023 0.000 2.295 258 K HA 0.478 4.811 4.320 0.022 0.000 0.239 258 K C 0.760 177.338 176.600 -0.036 0.000 0.991 258 K CA -0.957 55.318 56.287 -0.020 0.000 0.845 258 K CB 1.699 34.195 32.500 -0.007 0.000 1.197 258 K HN 0.559 nan 8.250 nan 0.000 0.441 259 G N 1.095 109.869 108.800 -0.043 0.000 2.216 259 G HA2 -0.344 3.629 3.960 0.022 0.000 0.269 259 G HA3 -0.344 3.629 3.960 0.022 0.000 0.269 259 G C 0.410 175.276 174.900 -0.058 0.000 0.981 259 G CA 1.270 46.342 45.100 -0.047 0.000 0.658 259 G HN 0.764 nan 8.290 nan 0.000 0.539 260 D N -0.127 120.233 120.400 -0.066 0.000 2.149 260 D HA 0.120 4.773 4.640 0.022 0.000 0.201 260 D C 1.743 177.998 176.300 -0.076 0.000 0.972 260 D CA 0.473 54.434 54.000 -0.065 0.000 0.835 260 D CB 0.022 40.782 40.800 -0.066 0.000 0.966 260 D HN 0.521 nan 8.370 nan 0.000 0.476 261 L N 0.457 121.611 121.223 -0.115 0.000 2.417 261 L HA 0.216 4.569 4.340 0.022 0.000 0.268 261 L C 0.831 177.621 176.870 -0.134 0.000 1.158 261 L CA -0.382 54.369 54.840 -0.149 0.000 0.819 261 L CB 1.135 43.022 42.059 -0.286 0.000 1.112 261 L HN -0.029 nan 8.230 nan 0.000 0.458 262 S N 1.316 116.948 115.700 -0.112 0.000 2.704 262 S HA 0.456 4.939 4.470 0.022 0.000 0.305 262 S C 0.349 174.882 174.600 -0.111 0.000 1.107 262 S CA -0.285 57.859 58.200 -0.093 0.000 0.993 262 S CB 1.738 64.902 63.200 -0.060 0.000 1.110 262 S HN 0.772 nan 8.310 nan 0.000 0.534 263 N N -0.934 117.708 118.700 -0.095 0.000 2.984 263 N HA -0.113 4.640 4.740 0.022 0.000 0.227 263 N C -0.788 174.641 175.510 -0.135 0.000 0.903 263 N CA 1.035 54.025 53.050 -0.100 0.000 0.995 263 N CB -1.423 37.012 38.487 -0.086 0.000 1.065 263 N HN 0.628 nan 8.380 nan 0.000 0.585 264 I N 1.818 122.294 120.570 -0.155 0.000 2.416 264 I HA 0.311 4.494 4.170 0.022 0.000 0.288 264 I C -1.543 174.497 176.117 -0.128 0.000 1.051 264 I CA -1.603 59.595 61.300 -0.170 0.000 1.375 264 I CB -0.182 37.703 38.000 -0.191 0.000 1.407 264 I HN -0.051 nan 8.210 nan 0.000 0.516 265 P HA 0.182 nan 4.420 nan 0.000 0.275 265 P C -0.296 176.993 177.300 -0.019 0.000 1.228 265 P CA -0.451 62.567 63.100 -0.137 0.000 0.786 265 P CB 0.400 31.890 31.700 -0.350 0.000 0.927 266 F N 2.183 122.093 119.950 -0.066 0.000 2.612 266 F HA 0.242 4.782 4.527 0.021 0.000 0.389 266 F C 1.608 177.411 175.800 0.005 0.000 1.055 266 F CA 2.377 60.362 58.000 -0.024 0.000 1.232 266 F CB -0.255 38.735 39.000 -0.017 0.000 1.044 266 F HN 0.644 nan 8.300 nan 0.000 0.560 267 G N 2.815 111.394 108.800 -0.368 0.000 2.352 267 G HA2 -0.197 3.776 3.960 0.022 0.000 0.204 267 G HA3 -0.197 3.776 3.960 0.022 0.000 0.204 267 G C 0.251 175.113 174.900 -0.063 0.000 1.004 267 G CA -0.065 44.946 45.100 -0.149 0.000 0.648 267 G HN 0.786 nan 8.290 nan 0.000 0.491 268 T N 1.471 116.004 114.554 -0.035 0.000 2.867 268 T HA 0.614 4.977 4.350 0.022 0.000 0.282 268 T C 0.304 175.011 174.700 0.011 0.000 1.000 268 T CA -0.236 61.902 62.100 0.064 0.000 1.042 268 T CB 2.659 71.612 68.868 0.142 0.000 0.973 268 T HN 0.425 nan 8.240 nan 0.000 0.465 269 V N 2.955 122.918 119.914 0.082 0.000 2.811 269 V HA 0.158 4.291 4.120 0.022 0.000 0.302 269 V C 0.593 176.698 176.094 0.018 0.000 1.063 269 V CA -0.172 62.160 62.300 0.053 0.000 1.088 269 V CB 1.096 32.977 31.823 0.097 0.000 0.982 269 V HN 0.928 nan 8.190 nan 0.000 0.485 270 N N 4.612 123.286 118.700 -0.044 0.000 3.112 270 N HA 0.510 5.263 4.740 0.022 0.000 0.270 270 N C -1.291 174.185 175.510 -0.057 0.000 1.385 270 N CA -0.297 52.681 53.050 -0.121 0.000 0.986 270 N CB 0.184 38.604 38.487 -0.111 0.000 1.261 270 N HN 0.543 nan 8.380 nan 0.000 0.495 271 L N 2.061 123.286 121.223 0.003 0.000 2.436 271 L HA 0.558 4.911 4.340 0.022 0.000 0.268 271 L C -1.360 175.614 176.870 0.173 0.000 0.974 271 L CA -0.982 53.910 54.840 0.086 0.000 0.826 271 L CB 2.112 44.245 42.059 0.123 0.000 1.291 271 L HN 0.240 nan 8.230 nan 0.000 0.406 272 L N 3.085 124.386 121.223 0.129 0.000 2.376 272 L HA 0.774 5.127 4.340 0.022 0.000 0.275 272 L C 0.187 177.162 176.870 0.175 0.000 0.987 272 L CA -0.164 54.775 54.840 0.166 0.000 0.828 272 L CB 1.743 43.856 42.059 0.090 0.000 1.249 272 L HN 0.697 nan 8.230 nan 0.000 0.409 273 A N 4.113 127.045 122.820 0.188 0.000 2.598 273 A HA 0.259 4.592 4.320 0.022 0.000 0.239 273 A C -1.121 176.634 177.584 0.286 0.000 1.032 273 A CA 0.822 52.978 52.037 0.198 0.000 0.760 273 A CB -0.447 18.648 19.000 0.157 0.000 0.946 273 A HN 0.843 nan 8.150 nan 0.000 0.512 274 Y N 2.579 122.947 120.300 0.115 0.000 2.436 274 Y HA 0.374 4.936 4.550 0.021 0.000 0.327 274 Y C 0.124 176.128 175.900 0.175 0.000 1.138 274 Y CA -1.379 56.802 58.100 0.134 0.000 1.042 274 Y CB 1.176 39.699 38.460 0.104 0.000 1.302 274 Y HN 0.694 nan 8.280 nan 0.000 0.439 275 N N 2.625 121.219 118.700 -0.176 0.000 2.299 275 N HA 0.026 4.779 4.740 0.022 0.000 0.187 275 N C -0.461 174.902 175.510 -0.244 0.000 1.099 275 N CA 0.775 53.806 53.050 -0.033 0.000 0.867 275 N CB -0.127 38.511 38.487 0.252 0.000 0.974 275 N HN 0.711 nan 8.380 nan 0.000 0.477 276 N N -0.146 117.976 118.700 -0.963 0.000 2.721 276 N HA -0.273 4.480 4.740 0.022 0.000 0.249 276 N C -1.263 174.176 175.510 -0.119 0.000 1.072 276 N CA 0.422 53.117 53.050 -0.591 0.000 0.710 276 N CB -1.618 36.685 38.487 -0.306 0.000 0.993 276 N HN 0.567 nan 8.380 nan 0.000 0.547 277 Y N 1.092 121.329 120.300 -0.106 0.000 2.496 277 Y HA 0.266 4.830 4.550 0.022 0.000 0.334 277 Y C 0.551 176.439 175.900 -0.020 0.000 1.080 277 Y CA 0.478 58.590 58.100 0.020 0.000 1.355 277 Y CB 0.279 38.801 38.460 0.103 0.000 1.193 277 Y HN 0.261 nan 8.280 nan 0.000 0.523 278 Q N 5.789 125.279 119.800 -0.518 0.000 2.348 278 Q HA 0.765 5.118 4.340 0.022 0.000 0.265 278 Q C 0.063 175.455 176.000 -1.014 0.000 0.998 278 Q CA -0.470 55.005 55.803 -0.547 0.000 0.831 278 Q CB 0.952 29.521 28.738 -0.282 0.000 1.251 278 Q HN 1.208 nan 8.270 nan 0.000 0.456 279 A N 0.000 122.225 122.820 -0.991 0.000 2.254 279 A HA 0.000 4.333 4.320 0.022 0.000 0.244 279 A CA 0.000 51.660 52.037 -0.628 0.000 0.836 279 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486