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 1ng3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE GAHAECEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDHCYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPPIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.406 176.300 0.176 0.000 1.140 1 M CA 0.000 55.434 55.300 0.224 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 2 K N 2.198 122.744 120.400 0.243 0.000 2.185 2 K HA 0.080 4.399 4.320 -0.000 0.000 0.245 2 K C 1.003 177.605 176.600 0.003 0.000 1.035 2 K CA 0.522 56.809 56.287 0.001 0.000 0.847 2 K CB 0.488 32.785 32.500 -0.337 0.000 1.056 2 K HN 0.740 nan 8.250 nan 0.000 0.518 3 R N -0.100 120.394 120.500 -0.010 0.000 2.373 3 R HA 0.125 4.465 4.340 -0.000 0.000 0.221 3 R C 0.403 176.864 176.300 0.267 0.000 0.893 3 R CA 0.017 56.214 56.100 0.161 0.000 1.049 3 R CB 0.345 30.789 30.300 0.240 0.000 1.119 3 R HN 0.525 nan 8.270 nan 0.000 0.535 4 H N -0.277 118.737 119.070 -0.093 0.000 2.954 4 H HA 0.344 4.900 4.556 -0.000 0.000 0.361 4 H C -1.854 173.304 175.328 -0.283 0.000 1.122 4 H CA -0.823 55.226 56.048 0.002 0.000 1.217 4 H CB 1.707 31.506 29.762 0.062 0.000 1.776 4 H HN -0.006 nan 8.280 nan 0.000 0.533 5 Y N 1.875 121.976 120.300 -0.331 0.000 2.534 5 Y HA 0.142 4.692 4.550 -0.000 0.000 0.345 5 Y C 1.330 177.064 175.900 -0.277 0.000 1.031 5 Y CA -0.740 57.276 58.100 -0.140 0.000 1.022 5 Y CB 1.875 40.325 38.460 -0.016 0.000 1.292 5 Y HN 0.619 nan 8.280 nan 0.000 0.459 6 E N 1.512 121.788 120.200 0.126 0.000 2.268 6 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 6 E C -0.183 176.501 176.600 0.140 0.000 0.995 6 E CA 0.970 57.448 56.400 0.129 0.000 0.836 6 E CB 0.250 30.052 29.700 0.170 0.000 0.763 6 E HN 0.492 nan 8.360 nan 0.000 0.491 7 A N 0.277 123.173 122.820 0.127 0.000 2.540 7 A HA 0.498 4.818 4.320 -0.000 0.000 0.297 7 A C -1.296 176.297 177.584 0.015 0.000 1.056 7 A CA -0.612 51.485 52.037 0.100 0.000 0.700 7 A CB 1.763 20.814 19.000 0.086 0.000 1.280 7 A HN -0.031 nan 8.150 nan 0.000 0.398 8 V N 2.205 122.118 119.914 -0.001 0.000 2.588 8 V HA 0.523 4.643 4.120 -0.000 0.000 0.304 8 V C -0.522 175.528 176.094 -0.074 0.000 1.042 8 V CA -0.550 61.719 62.300 -0.050 0.000 0.877 8 V CB 1.897 33.772 31.823 0.087 0.000 0.996 8 V HN 0.759 nan 8.190 nan 0.000 0.425 9 V N 6.413 126.249 119.914 -0.131 0.000 2.347 9 V HA 0.447 4.567 4.120 -0.000 0.000 0.280 9 V C 0.050 176.091 176.094 -0.089 0.000 1.021 9 V CA -0.346 61.880 62.300 -0.124 0.000 0.847 9 V CB 1.512 33.250 31.823 -0.143 0.000 0.990 9 V HN 0.679 nan 8.190 nan 0.000 0.444 10 I N 5.105 125.606 120.570 -0.115 0.000 2.256 10 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 10 I C 0.784 176.861 176.117 -0.067 0.000 1.127 10 I CA 0.139 61.372 61.300 -0.110 0.000 1.247 10 I CB 0.515 38.284 38.000 -0.386 0.000 1.460 10 I HN 0.838 nan 8.210 nan 0.000 0.511 11 G N 3.092 111.884 108.800 -0.014 0.000 2.380 11 G HA2 0.144 4.104 3.960 -0.000 0.000 0.250 11 G HA3 0.144 4.104 3.960 -0.000 0.000 0.250 11 G C -0.038 174.844 174.900 -0.030 0.000 1.578 11 G CA -0.547 44.558 45.100 0.009 0.000 0.974 11 G HN 0.660 nan 8.290 nan 0.000 0.680 12 G N 0.355 109.137 108.800 -0.031 0.000 3.523 12 G HA2 0.587 4.547 3.960 -0.000 0.000 0.270 12 G HA3 0.587 4.547 3.960 -0.000 0.000 0.270 12 G C 0.976 175.843 174.900 -0.056 0.000 1.134 12 G CA 0.958 46.017 45.100 -0.067 0.000 0.825 12 G HN 1.145 nan 8.290 nan 0.000 0.534 13 G N -0.048 108.740 108.800 -0.021 0.000 2.516 13 G HA2 0.270 4.230 3.960 -0.000 0.000 0.276 13 G HA3 0.270 4.230 3.960 -0.000 0.000 0.276 13 G C 1.017 175.885 174.900 -0.053 0.000 1.390 13 G CA -0.532 44.564 45.100 -0.007 0.000 1.050 13 G HN 0.145 nan 8.290 nan 0.000 0.519 14 I N -0.525 120.018 120.570 -0.046 0.000 2.493 14 I HA -0.092 4.078 4.170 -0.000 0.000 0.254 14 I C 2.103 178.133 176.117 -0.144 0.000 1.160 14 I CA 0.468 61.727 61.300 -0.069 0.000 1.445 14 I CB 0.019 38.010 38.000 -0.014 0.000 1.086 14 I HN 0.224 nan 8.210 nan 0.000 0.433 15 I N 0.891 121.378 120.570 -0.138 0.000 2.110 15 I HA -0.155 4.014 4.170 -0.000 0.000 0.236 15 I C 2.709 178.739 176.117 -0.144 0.000 1.068 15 I CA 1.813 63.012 61.300 -0.169 0.000 1.333 15 I CB -2.250 35.651 38.000 -0.166 0.000 1.054 15 I HN 0.257 nan 8.210 nan 0.000 0.402 16 G N -0.242 108.498 108.800 -0.100 0.000 2.422 16 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.218 16 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.218 16 G C 1.874 176.677 174.900 -0.161 0.000 1.146 16 G CA 1.178 46.215 45.100 -0.105 0.000 0.769 16 G HN 0.423 nan 8.290 nan 0.000 0.547 17 S N 0.517 116.107 115.700 -0.183 0.000 2.399 17 S HA 0.088 4.558 4.470 -0.000 0.000 0.231 17 S C 2.616 176.975 174.600 -0.401 0.000 1.022 17 S CA 1.583 59.653 58.200 -0.218 0.000 0.983 17 S CB -0.314 62.791 63.200 -0.160 0.000 0.803 17 S HN 0.527 nan 8.310 nan 0.000 0.480 18 A N 1.050 123.507 122.820 -0.606 0.000 1.930 18 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 18 A C 2.053 179.335 177.584 -0.504 0.000 1.176 18 A CA 0.859 52.224 52.037 -1.120 0.000 0.632 18 A CB -0.566 17.837 19.000 -0.995 0.000 0.819 18 A HN 0.591 nan 8.150 nan 0.000 0.445 19 I N -0.001 120.438 120.570 -0.219 0.000 2.226 19 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 19 I C 2.958 179.031 176.117 -0.073 0.000 1.100 19 I CA 1.090 62.362 61.300 -0.046 0.000 1.374 19 I CB -0.334 37.642 38.000 -0.039 0.000 1.057 19 I HN 0.351 nan 8.210 nan 0.000 0.413 20 A N 0.134 122.873 122.820 -0.136 0.000 1.940 20 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 20 A C 2.283 179.798 177.584 -0.116 0.000 1.176 20 A CA 1.642 53.601 52.037 -0.131 0.000 0.631 20 A CB -0.990 17.915 19.000 -0.158 0.000 0.814 20 A HN 0.548 nan 8.150 nan 0.000 0.446 21 Y N -0.908 119.225 120.300 -0.279 0.000 2.133 21 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 21 Y C 2.134 177.901 175.900 -0.221 0.000 1.134 21 Y CA 1.977 59.914 58.100 -0.271 0.000 1.133 21 Y CB -0.494 37.766 38.460 -0.334 0.000 0.987 21 Y HN 0.351 nan 8.280 nan 0.000 0.502 22 Y N 0.000 120.284 120.300 -0.027 0.000 2.352 22 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 22 Y C 2.350 178.170 175.900 -0.132 0.000 1.136 22 Y CA 1.196 59.245 58.100 -0.085 0.000 1.227 22 Y CB -0.728 37.751 38.460 0.031 0.000 0.991 22 Y HN 0.183 nan 8.280 nan 0.000 0.545 23 L N -1.184 120.045 121.223 0.010 0.000 2.072 23 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 23 L C 2.531 179.360 176.870 -0.068 0.000 1.079 23 L CA 1.059 55.886 54.840 -0.021 0.000 0.752 23 L CB -0.715 41.325 42.059 -0.033 0.000 0.906 23 L HN 0.171 nan 8.230 nan 0.000 0.436 24 A N -0.553 122.186 122.820 -0.134 0.000 2.121 24 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 24 A C 2.303 179.778 177.584 -0.182 0.000 1.154 24 A CA 1.258 53.207 52.037 -0.147 0.000 0.679 24 A CB -0.289 18.607 19.000 -0.172 0.000 0.795 24 A HN 0.280 nan 8.150 nan 0.000 0.458 25 K N -0.393 119.863 120.400 -0.240 0.000 2.167 25 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 25 K C 0.980 177.531 176.600 -0.082 0.000 1.052 25 K CA 0.805 56.963 56.287 -0.214 0.000 0.956 25 K CB 0.074 32.427 32.500 -0.244 0.000 0.735 25 K HN 0.264 nan 8.250 nan 0.000 0.451 26 E N 1.017 121.189 120.200 -0.047 0.000 2.494 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 26 E C 0.042 176.634 176.600 -0.012 0.000 1.074 26 E CA 0.049 56.441 56.400 -0.013 0.000 0.867 26 E CB -0.117 29.585 29.700 0.004 0.000 0.924 26 E HN 0.303 nan 8.360 nan 0.000 0.502 27 N N 1.225 119.907 118.700 -0.030 0.000 2.713 27 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 27 N C -0.363 175.150 175.510 0.005 0.000 1.117 27 N CA 0.608 53.648 53.050 -0.017 0.000 0.770 27 N CB -0.712 37.772 38.487 -0.006 0.000 1.137 27 N HN 0.027 nan 8.380 nan 0.000 0.566 28 K N 1.952 122.356 120.400 0.006 0.000 2.338 28 K HA 0.134 4.454 4.320 -0.000 0.000 0.290 28 K C 0.237 176.862 176.600 0.042 0.000 1.069 28 K CA -0.377 55.930 56.287 0.034 0.000 0.941 28 K CB 0.141 32.659 32.500 0.030 0.000 1.023 28 K HN 0.158 nan 8.250 nan 0.000 0.477 29 N N 3.728 122.475 118.700 0.078 0.000 2.394 29 N HA -0.075 4.665 4.740 -0.000 0.000 0.277 29 N C -1.086 174.512 175.510 0.146 0.000 1.346 29 N CA 0.608 53.730 53.050 0.121 0.000 0.910 29 N CB 0.155 38.737 38.487 0.159 0.000 1.201 29 N HN 0.681 nan 8.380 nan 0.000 0.488 30 T N 0.396 114.986 114.554 0.059 0.000 2.906 30 T HA 0.821 5.171 4.350 -0.000 0.000 0.295 30 T C -0.691 173.851 174.700 -0.263 0.000 1.075 30 T CA -0.969 61.100 62.100 -0.051 0.000 1.005 30 T CB 1.845 70.667 68.868 -0.076 0.000 1.136 30 T HN 0.490 nan 8.240 nan 0.000 0.498 31 A N 1.562 124.069 122.820 -0.521 0.000 2.469 31 A HA 0.887 5.207 4.320 -0.000 0.000 0.299 31 A C -1.344 175.851 177.584 -0.648 0.000 1.098 31 A CA -1.029 50.554 52.037 -0.757 0.000 0.737 31 A CB 1.676 19.816 19.000 -1.433 0.000 1.312 31 A HN 1.125 nan 8.150 nan 0.000 0.414 32 L N 0.769 121.582 121.223 -0.684 0.000 2.408 32 L HA 0.791 5.131 4.340 -0.000 0.000 0.268 32 L C -1.992 174.508 176.870 -0.617 0.000 0.986 32 L CA -0.638 53.879 54.840 -0.539 0.000 0.820 32 L CB 1.553 43.416 42.059 -0.327 0.000 1.303 32 L HN 0.662 nan 8.230 nan 0.000 0.411 33 F N 2.860 122.796 119.950 -0.023 0.000 2.427 33 F HA 0.435 4.962 4.527 -0.000 0.000 0.348 33 F C -0.039 175.741 175.800 -0.032 0.000 1.125 33 F CA -0.662 57.345 58.000 0.011 0.000 0.989 33 F CB 1.610 40.592 39.000 -0.030 0.000 1.165 33 F HN 0.363 nan 8.300 nan 0.000 0.442 34 E N 1.146 121.409 120.200 0.105 0.000 2.145 34 E HA 0.283 4.633 4.350 -0.000 0.000 0.270 34 E C 0.768 177.367 176.600 -0.002 0.000 0.906 34 E CA -0.409 55.997 56.400 0.011 0.000 0.761 34 E CB 1.566 31.224 29.700 -0.069 0.000 1.116 34 E HN 0.457 nan 8.360 nan 0.000 0.408 35 S N 2.493 118.187 115.700 -0.011 0.000 2.402 35 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 35 S C 1.122 175.697 174.600 -0.041 0.000 1.030 35 S CA 1.145 59.330 58.200 -0.025 0.000 1.003 35 S CB -0.259 62.895 63.200 -0.075 0.000 0.813 35 S HN 0.522 nan 8.310 nan 0.000 0.477 36 G N 0.533 109.274 108.800 -0.099 0.000 3.407 36 G HA2 0.523 4.483 3.960 -0.000 0.000 0.187 36 G HA3 0.523 4.483 3.960 -0.000 0.000 0.187 36 G C -0.353 174.372 174.900 -0.291 0.000 1.262 36 G CA 0.157 45.193 45.100 -0.107 0.000 0.808 36 G HN 0.613 nan 8.290 nan 0.000 0.687 37 T N -0.838 113.619 114.554 -0.162 0.000 2.925 37 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 37 T C 0.354 175.000 174.700 -0.089 0.000 1.021 37 T CA -0.708 61.302 62.100 -0.150 0.000 1.042 37 T CB 1.472 70.328 68.868 -0.021 0.000 1.037 37 T HN 0.189 nan 8.240 nan 0.000 0.481 38 M N 1.984 121.524 119.600 -0.099 0.000 2.251 38 M HA 0.216 4.695 4.480 -0.000 0.000 0.343 38 M C 1.700 177.955 176.300 -0.075 0.000 1.245 38 M CA 0.863 56.101 55.300 -0.103 0.000 1.061 38 M CB -1.014 31.500 32.600 -0.144 0.000 1.723 38 M HN 1.308 nan 8.290 nan 0.000 0.449 39 G N 2.787 111.546 108.800 -0.068 0.000 2.269 39 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.277 39 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.277 39 G C 0.901 175.853 174.900 0.087 0.000 1.008 39 G CA 0.642 45.727 45.100 -0.025 0.000 0.774 39 G HN 1.104 nan 8.290 nan 0.000 0.511 40 G N -1.200 107.638 108.800 0.063 0.000 2.650 40 G HA2 0.223 4.182 3.960 -0.000 0.000 0.214 40 G HA3 0.223 4.182 3.960 -0.000 0.000 0.214 40 G C 1.543 176.480 174.900 0.061 0.000 1.136 40 G CA 1.124 46.263 45.100 0.065 0.000 0.789 40 G HN 0.467 nan 8.290 nan 0.000 0.536 41 R N -0.266 120.290 120.500 0.092 0.000 1.866 41 R HA 0.288 4.628 4.340 -0.000 0.000 0.115 41 R C 2.405 178.819 176.300 0.190 0.000 1.738 41 R CA 0.375 56.577 56.100 0.170 0.000 1.723 41 R CB -1.350 29.109 30.300 0.266 0.000 1.274 41 R HN 0.020 nan 8.270 nan 0.000 0.535 42 T N 1.791 116.497 114.554 0.253 0.000 2.699 42 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 42 T C 1.788 176.562 174.700 0.124 0.000 1.036 42 T CA 2.267 64.475 62.100 0.180 0.000 1.147 42 T CB -0.430 68.530 68.868 0.153 0.000 0.862 42 T HN 0.412 nan 8.240 nan 0.000 0.446 43 T N 2.330 116.948 114.554 0.107 0.000 2.685 43 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 43 T C 2.170 176.905 174.700 0.057 0.000 1.034 43 T CA 1.735 63.876 62.100 0.068 0.000 1.149 43 T CB -0.467 68.428 68.868 0.045 0.000 0.860 43 T HN 0.652 nan 8.240 nan 0.000 0.449 44 S N 0.387 116.122 115.700 0.058 0.000 2.650 44 S HA 0.449 4.919 4.470 -0.000 0.000 0.219 44 S C 1.724 176.260 174.600 -0.107 0.000 0.960 44 S CA 0.266 58.459 58.200 -0.011 0.000 0.925 44 S CB 0.010 63.199 63.200 -0.019 0.000 0.775 44 S HN 0.472 nan 8.310 nan 0.000 0.525 45 A N 0.699 123.540 122.820 0.035 0.000 2.197 45 A HA 0.765 5.085 4.320 -0.000 0.000 0.210 45 A C 1.189 178.959 177.584 0.310 0.000 1.180 45 A CA 0.240 52.393 52.037 0.193 0.000 0.846 45 A CB -0.422 18.767 19.000 0.314 0.000 0.884 45 A HN 0.707 nan 8.150 nan 0.000 0.487 46 A N -0.393 122.518 122.820 0.151 0.000 2.445 46 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 46 A C 1.495 179.146 177.584 0.110 0.000 1.075 46 A CA 0.323 52.432 52.037 0.119 0.000 0.777 46 A CB 0.194 19.224 19.000 0.050 0.000 1.013 46 A HN 1.062 nan 8.150 nan 0.000 0.493 47 A N 1.199 124.051 122.820 0.054 0.000 1.897 47 A HA 0.386 4.706 4.320 -0.000 0.000 0.215 47 A C 1.821 179.373 177.584 -0.054 0.000 1.181 47 A CA 1.687 53.718 52.037 -0.010 0.000 0.620 47 A CB -0.810 18.018 19.000 -0.286 0.000 0.821 47 A HN 2.679 nan 8.150 nan 0.000 0.443 48 G N -2.171 106.587 108.800 -0.070 0.000 2.135 48 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.183 48 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.183 48 G C 0.069 174.927 174.900 -0.071 0.000 1.004 48 G CA 0.100 45.175 45.100 -0.041 0.000 0.677 48 G HN 0.352 nan 8.290 nan 0.000 0.512 49 M N 0.733 120.255 119.600 -0.130 0.000 2.200 49 M HA 0.373 4.853 4.480 -0.000 0.000 0.355 49 M C 0.985 177.192 176.300 -0.155 0.000 1.283 49 M CA 0.128 55.351 55.300 -0.128 0.000 1.124 49 M CB 0.714 33.205 32.600 -0.182 0.000 1.625 49 M HN 0.056 nan 8.290 nan 0.000 0.463 50 L N 3.637 124.750 121.223 -0.183 0.000 2.648 50 L HA 0.253 4.593 4.340 -0.000 0.000 0.238 50 L C 0.974 177.756 176.870 -0.147 0.000 1.316 50 L CA -0.452 54.256 54.840 -0.220 0.000 1.241 50 L CB -0.738 41.127 42.059 -0.322 0.000 1.499 50 L HN 0.892 nan 8.230 nan 0.000 0.411 51 G N 0.311 109.030 108.800 -0.134 0.000 3.101 51 G HA2 0.308 4.267 3.960 -0.000 0.000 0.272 51 G HA3 0.308 4.267 3.960 -0.000 0.000 0.272 51 G C 1.032 175.866 174.900 -0.110 0.000 0.801 51 G CA 0.339 45.361 45.100 -0.129 0.000 1.978 51 G HN 0.619 nan 8.290 nan 0.000 0.591 52 A N 1.156 123.906 122.820 -0.117 0.000 1.929 52 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 52 A C 2.002 179.545 177.584 -0.068 0.000 1.176 52 A CA 1.018 52.966 52.037 -0.148 0.000 0.628 52 A CB -0.288 18.545 19.000 -0.279 0.000 0.816 52 A HN 0.615 nan 8.150 nan 0.000 0.444 53 H N -0.812 118.287 119.070 0.049 0.000 2.329 53 H HA 0.134 4.690 4.556 -0.000 0.000 0.306 53 H C 2.606 177.872 175.328 -0.104 0.000 1.062 53 H CA 1.154 57.211 56.048 0.015 0.000 1.364 53 H CB -0.545 29.207 29.762 -0.015 0.000 1.409 53 H HN 0.495 nan 8.280 nan 0.000 0.519 54 A N 1.470 124.254 122.820 -0.061 0.000 1.978 54 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 54 A C 1.760 179.243 177.584 -0.168 0.000 1.170 54 A CA 1.488 53.354 52.037 -0.285 0.000 0.636 54 A CB -0.110 18.459 19.000 -0.719 0.000 0.810 54 A HN 0.311 nan 8.150 nan 0.000 0.448 55 E N -1.087 119.064 120.200 -0.082 0.000 2.465 55 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 55 E C -0.180 176.412 176.600 -0.012 0.000 1.028 55 E CA -0.240 56.167 56.400 0.012 0.000 0.899 55 E CB -0.478 29.225 29.700 0.006 0.000 1.032 55 E HN 0.458 nan 8.360 nan 0.000 0.468 56 C N 1.647 120.913 119.300 -0.056 0.000 2.576 56 C HA 0.148 4.608 4.460 -0.000 0.000 0.401 56 C C 1.624 176.566 174.990 -0.079 0.000 1.314 56 C CA -0.151 58.791 59.018 -0.125 0.000 1.855 56 C CB 0.152 27.712 27.740 -0.300 0.000 2.537 56 C HN 0.351 nan 8.230 nan 0.000 0.578 57 E N 2.392 122.562 120.200 -0.050 0.000 2.182 57 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 57 E C 0.575 177.154 176.600 -0.035 0.000 0.933 57 E CA 0.516 56.913 56.400 -0.005 0.000 0.940 57 E CB 0.135 29.868 29.700 0.056 0.000 0.945 57 E HN 0.797 nan 8.360 nan 0.000 0.477 58 E N -0.042 120.146 120.200 -0.020 0.000 2.450 58 E HA 0.358 4.708 4.350 -0.000 0.000 0.248 58 E C 0.120 176.690 176.600 -0.050 0.000 0.930 58 E CA -0.665 55.725 56.400 -0.016 0.000 0.854 58 E CB 1.205 30.930 29.700 0.042 0.000 1.355 58 E HN -0.178 nan 8.360 nan 0.000 0.402 59 R N 1.557 122.063 120.500 0.010 0.000 2.696 59 R HA 0.154 4.494 4.340 -0.000 0.000 0.355 59 R C -0.800 175.624 176.300 0.207 0.000 1.138 59 R CA -0.113 56.031 56.100 0.074 0.000 1.059 59 R CB -0.933 29.401 30.300 0.057 0.000 1.380 59 R HN 0.535 nan 8.270 nan 0.000 0.578 60 D N -0.122 120.405 120.400 0.211 0.000 2.274 60 D HA 0.057 4.697 4.640 -0.000 0.000 0.256 60 D C 1.282 177.764 176.300 0.303 0.000 1.274 60 D CA -0.020 54.115 54.000 0.225 0.000 0.998 60 D CB 0.396 41.321 40.800 0.208 0.000 1.139 60 D HN -0.072 nan 8.370 nan 0.000 0.540 61 A N -1.344 121.638 122.820 0.270 0.000 2.014 61 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 61 A C 2.007 179.842 177.584 0.419 0.000 1.163 61 A CA 0.522 52.757 52.037 0.330 0.000 0.652 61 A CB -1.133 18.011 19.000 0.240 0.000 0.808 61 A HN 0.605 nan 8.150 nan 0.000 0.449 62 F N -0.715 119.360 119.950 0.209 0.000 2.065 62 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 62 F C 2.044 178.039 175.800 0.324 0.000 1.112 62 F CA 1.792 59.982 58.000 0.317 0.000 1.212 62 F CB -0.193 38.975 39.000 0.281 0.000 0.975 62 F HN 0.374 nan 8.300 nan 0.000 0.476 63 F N 1.821 121.899 119.950 0.214 0.000 2.202 63 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 63 F C 2.111 177.957 175.800 0.077 0.000 1.082 63 F CA 1.871 59.886 58.000 0.024 0.000 1.313 63 F CB -0.815 38.198 39.000 0.021 0.000 1.024 63 F HN 0.035 nan 8.300 nan 0.000 0.495 64 D N -0.438 119.974 120.400 0.020 0.000 2.149 64 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 64 D C 2.171 178.462 176.300 -0.015 0.000 0.972 64 D CA 1.085 55.079 54.000 -0.011 0.000 0.835 64 D CB -0.661 40.354 40.800 0.358 0.000 0.966 64 D HN 0.346 nan 8.370 nan 0.000 0.476 65 F N 2.396 122.191 119.950 -0.259 0.000 2.134 65 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 65 F C 2.317 177.941 175.800 -0.293 0.000 1.097 65 F CA 1.224 58.835 58.000 -0.649 0.000 1.264 65 F CB -0.411 38.397 39.000 -0.320 0.000 1.001 65 F HN -0.099 nan 8.300 nan 0.000 0.479 66 A N 0.358 123.071 122.820 -0.179 0.000 1.877 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 66 A C 2.231 179.603 177.584 -0.353 0.000 1.186 66 A CA 1.959 53.826 52.037 -0.283 0.000 0.620 66 A CB -0.724 18.141 19.000 -0.225 0.000 0.822 66 A HN 0.378 nan 8.150 nan 0.000 0.443 67 M N -1.042 118.290 119.600 -0.447 0.000 2.159 67 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 67 M C 2.047 178.219 176.300 -0.213 0.000 1.063 67 M CA 2.087 57.145 55.300 -0.404 0.000 1.110 67 M CB -1.575 30.687 32.600 -0.563 0.000 1.374 67 M HN 0.774 nan 8.290 nan 0.000 0.411 68 H N -0.194 118.706 119.070 -0.283 0.000 2.293 68 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 68 H C 2.277 177.452 175.328 -0.256 0.000 1.082 68 H CA 2.439 58.364 56.048 -0.205 0.000 1.308 68 H CB -0.316 29.299 29.762 -0.246 0.000 1.375 68 H HN 0.265 nan 8.280 nan 0.000 0.495 69 S N -0.699 114.617 115.700 -0.640 0.000 2.383 69 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 69 S C 2.198 176.651 174.600 -0.245 0.000 1.030 69 S CA 1.699 59.554 58.200 -0.575 0.000 1.002 69 S CB -0.387 62.490 63.200 -0.538 0.000 0.829 69 S HN 0.711 nan 8.310 nan 0.000 0.467 70 Q N 0.028 119.724 119.800 -0.174 0.000 2.124 70 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 70 Q C 2.277 178.269 176.000 -0.013 0.000 0.977 70 Q CA 1.233 57.012 55.803 -0.040 0.000 0.850 70 Q CB -0.047 28.629 28.738 -0.103 0.000 0.901 70 Q HN 0.529 nan 8.270 nan 0.000 0.429 71 R N -0.053 120.396 120.500 -0.085 0.000 2.081 71 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 71 R C 2.394 178.657 176.300 -0.063 0.000 1.131 71 R CA 1.305 57.376 56.100 -0.048 0.000 0.960 71 R CB -0.323 29.963 30.300 -0.024 0.000 0.856 71 R HN 0.296 nan 8.270 nan 0.000 0.436 72 L N -0.507 120.610 121.223 -0.176 0.000 2.189 72 L HA -0.225 4.115 4.340 -0.000 0.000 0.214 72 L C 1.812 178.596 176.870 -0.142 0.000 1.097 72 L CA 1.200 55.925 54.840 -0.193 0.000 0.764 72 L CB -0.426 41.431 42.059 -0.336 0.000 0.900 72 L HN 0.215 nan 8.230 nan 0.000 0.436 73 Y N 0.157 120.396 120.300 -0.101 0.000 2.574 73 Y HA -0.049 4.501 4.550 -0.000 0.000 0.294 73 Y C 1.233 177.092 175.900 -0.067 0.000 1.142 73 Y CA 0.374 58.427 58.100 -0.079 0.000 1.314 73 Y CB -0.057 38.352 38.460 -0.085 0.000 0.991 73 Y HN -0.051 nan 8.280 nan 0.000 0.555 74 K N 0.671 121.110 120.400 0.064 0.000 2.436 74 K HA 0.053 4.373 4.320 -0.000 0.000 0.282 74 K C 1.277 177.885 176.600 0.012 0.000 1.044 74 K CA 0.887 57.193 56.287 0.032 0.000 1.028 74 K CB 0.111 32.622 32.500 0.018 0.000 0.919 74 K HN 0.482 nan 8.250 nan 0.000 0.474 75 G N 2.503 111.307 108.800 0.008 0.000 2.257 75 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 75 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 75 G C 0.888 175.774 174.900 -0.022 0.000 0.984 75 G CA 0.538 45.635 45.100 -0.005 0.000 0.626 75 G HN 0.565 nan 8.290 nan 0.000 0.540 76 L N 1.739 122.938 121.223 -0.041 0.000 2.081 76 L HA 0.114 4.454 4.340 -0.000 0.000 0.212 76 L C 2.683 179.469 176.870 -0.139 0.000 1.080 76 L CA 3.245 58.015 54.840 -0.117 0.000 0.754 76 L CB -1.055 40.872 42.059 -0.219 0.000 0.893 76 L HN 0.432 nan 8.230 nan 0.000 0.433 77 G N -1.419 107.338 108.800 -0.071 0.000 2.422 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 77 G C 1.398 176.274 174.900 -0.039 0.000 1.146 77 G CA 0.914 45.973 45.100 -0.068 0.000 0.769 77 G HN 0.491 nan 8.290 nan 0.000 0.547 78 E N 0.160 120.346 120.200 -0.024 0.000 2.046 78 E HA 0.000 4.350 4.350 -0.000 0.000 0.190 78 E C 2.221 178.845 176.600 0.039 0.000 0.982 78 E CA 1.024 57.438 56.400 0.023 0.000 0.800 78 E CB -0.225 29.479 29.700 0.007 0.000 0.756 78 E HN 0.652 nan 8.360 nan 0.000 0.449 79 E N 0.873 121.067 120.200 -0.009 0.000 2.021 79 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 79 E C 1.960 178.532 176.600 -0.046 0.000 1.015 79 E CA 1.424 57.818 56.400 -0.010 0.000 0.824 79 E CB -0.201 29.490 29.700 -0.015 0.000 0.762 79 E HN 0.209 nan 8.360 nan 0.000 0.454 80 L N -0.096 121.030 121.223 -0.162 0.000 2.131 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 80 L C 2.638 179.447 176.870 -0.102 0.000 1.092 80 L CA 1.245 55.944 54.840 -0.237 0.000 0.759 80 L CB -0.677 41.105 42.059 -0.461 0.000 0.903 80 L HN 0.319 nan 8.230 nan 0.000 0.435 81 Y N 1.309 121.528 120.300 -0.135 0.000 2.114 81 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 81 Y C 2.545 178.406 175.900 -0.064 0.000 1.143 81 Y CA 1.259 59.302 58.100 -0.094 0.000 1.135 81 Y CB -0.381 38.029 38.460 -0.083 0.000 0.980 81 Y HN 0.085 nan 8.280 nan 0.000 0.499 82 A N -0.428 122.341 122.820 -0.085 0.000 2.186 82 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 82 A C 2.055 179.544 177.584 -0.158 0.000 1.159 82 A CA 1.746 53.703 52.037 -0.133 0.000 0.680 82 A CB -0.867 18.132 19.000 -0.003 0.000 0.787 82 A HN 0.597 nan 8.150 nan 0.000 0.467 83 L N -1.387 119.751 121.223 -0.142 0.000 2.701 83 L HA 0.066 4.406 4.340 -0.000 0.000 0.238 83 L C 2.166 178.961 176.870 -0.126 0.000 1.106 83 L CA 0.919 55.703 54.840 -0.094 0.000 0.898 83 L CB 0.406 42.464 42.059 -0.002 0.000 1.188 83 L HN 0.529 nan 8.230 nan 0.000 0.508 84 S N -2.594 112.987 115.700 -0.198 0.000 2.670 84 S HA 0.252 4.722 4.470 -0.000 0.000 0.241 84 S C 1.456 175.921 174.600 -0.225 0.000 1.077 84 S CA 0.562 58.662 58.200 -0.168 0.000 0.899 84 S CB 1.166 64.296 63.200 -0.116 0.000 0.835 84 S HN 0.287 nan 8.310 nan 0.000 0.481 85 G N 0.900 109.427 108.800 -0.455 0.000 2.176 85 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 85 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 85 G C -0.006 174.842 174.900 -0.087 0.000 0.979 85 G CA 0.107 44.915 45.100 -0.486 0.000 0.641 85 G HN 0.907 nan 8.290 nan 0.000 0.530 86 V N 1.612 121.527 119.914 0.001 0.000 2.350 86 V HA 0.485 4.604 4.120 -0.000 0.000 0.276 86 V C 0.088 176.313 176.094 0.218 0.000 1.028 86 V CA -0.577 61.793 62.300 0.115 0.000 0.860 86 V CB 1.657 33.528 31.823 0.081 0.000 0.990 86 V HN 0.357 nan 8.190 nan 0.000 0.453 87 D N 4.075 124.540 120.400 0.108 0.000 2.312 87 D HA 0.171 4.811 4.640 -0.000 0.000 0.252 87 D C 1.194 177.464 176.300 -0.050 0.000 1.150 87 D CA -0.372 53.606 54.000 -0.036 0.000 0.870 87 D CB 1.165 41.850 40.800 -0.191 0.000 1.153 87 D HN 0.561 nan 8.370 nan 0.000 0.457 88 I N 0.454 121.019 120.570 -0.009 0.000 3.291 88 I HA 0.091 4.261 4.170 -0.000 0.000 0.279 88 I C 0.201 176.349 176.117 0.051 0.000 1.294 88 I CA -0.167 61.166 61.300 0.055 0.000 1.428 88 I CB -0.243 37.772 38.000 0.026 0.000 1.070 88 I HN 0.326 nan 8.210 nan 0.000 0.478 89 R N 2.075 122.556 120.500 -0.032 0.000 3.084 89 R HA -0.193 4.147 4.340 -0.000 0.000 0.258 89 R C -0.072 176.222 176.300 -0.009 0.000 0.914 89 R CA 0.593 56.675 56.100 -0.030 0.000 0.646 89 R CB -1.717 28.591 30.300 0.013 0.000 1.330 89 R HN 0.731 nan 8.270 nan 0.000 0.465 90 Q N 1.977 121.742 119.800 -0.058 0.000 2.261 90 Q HA 0.192 4.532 4.340 -0.000 0.000 0.252 90 Q C -0.672 175.251 176.000 -0.127 0.000 0.915 90 Q CA -0.578 55.170 55.803 -0.090 0.000 0.915 90 Q CB 0.910 29.596 28.738 -0.087 0.000 1.204 90 Q HN 0.371 nan 8.270 nan 0.000 0.421 91 H N 4.464 123.308 119.070 -0.376 0.000 2.800 91 H HA 0.291 4.847 4.556 -0.000 0.000 0.322 91 H C -0.885 174.212 175.328 -0.386 0.000 0.979 91 H CA -0.639 55.146 56.048 -0.438 0.000 1.277 91 H CB 1.002 30.287 29.762 -0.796 0.000 1.484 91 H HN 0.765 nan 8.280 nan 0.000 0.512 92 N N 2.935 121.599 118.700 -0.060 0.000 2.322 92 N HA 0.025 4.765 4.740 -0.000 0.000 0.216 92 N C 1.731 177.288 175.510 0.078 0.000 1.144 92 N CA 0.409 53.449 53.050 -0.016 0.000 0.830 92 N CB 0.484 38.937 38.487 -0.057 0.000 1.034 92 N HN 0.802 nan 8.380 nan 0.000 0.484 93 G N 0.239 109.209 108.800 0.283 0.000 2.432 93 G HA2 0.130 4.090 3.960 -0.000 0.000 0.219 93 G HA3 0.130 4.090 3.960 -0.000 0.000 0.219 93 G C 0.832 175.819 174.900 0.145 0.000 1.135 93 G CA 0.717 45.952 45.100 0.224 0.000 0.767 93 G HN 0.592 nan 8.290 nan 0.000 0.550 94 G N -1.316 107.529 108.800 0.076 0.000 2.631 94 G HA2 0.069 4.029 3.960 -0.000 0.000 0.504 94 G HA3 0.069 4.029 3.960 -0.000 0.000 0.504 94 G C -0.567 174.332 174.900 -0.002 0.000 1.306 94 G CA -0.055 45.047 45.100 0.004 0.000 0.897 94 G HN 0.761 nan 8.290 nan 0.000 0.520 95 M N -0.875 118.666 119.600 -0.098 0.000 2.518 95 M HA 0.782 5.262 4.480 -0.000 0.000 0.300 95 M C -1.620 174.709 176.300 0.048 0.000 1.175 95 M CA -0.899 54.386 55.300 -0.025 0.000 0.890 95 M CB 1.733 34.301 32.600 -0.052 0.000 1.710 95 M HN 0.483 nan 8.290 nan 0.000 0.453 96 F N 3.442 123.464 119.950 0.120 0.000 2.325 96 F HA 0.421 4.948 4.527 -0.000 0.000 0.369 96 F C -0.077 175.781 175.800 0.096 0.000 1.095 96 F CA -0.797 57.241 58.000 0.063 0.000 1.082 96 F CB 1.060 40.051 39.000 -0.015 0.000 1.289 96 F HN 0.449 nan 8.300 nan 0.000 0.462 97 K N 5.608 126.185 120.400 0.295 0.000 2.273 97 K HA 0.406 4.726 4.320 -0.000 0.000 0.287 97 K C -0.385 176.362 176.600 0.246 0.000 1.089 97 K CA -0.272 56.189 56.287 0.290 0.000 0.909 97 K CB 0.342 32.955 32.500 0.188 0.000 1.123 97 K HN 0.586 nan 8.250 nan 0.000 0.473 98 L N 2.740 124.112 121.223 0.249 0.000 2.464 98 L HA 0.328 4.668 4.340 -0.000 0.000 0.264 98 L C 0.266 177.232 176.870 0.160 0.000 1.199 98 L CA -0.546 54.335 54.840 0.068 0.000 0.818 98 L CB 1.021 43.053 42.059 -0.045 0.000 1.102 98 L HN 0.644 nan 8.230 nan 0.000 0.473 99 A N 1.518 124.297 122.820 -0.068 0.000 2.343 99 A HA 0.664 4.984 4.320 -0.000 0.000 0.308 99 A C -0.516 176.867 177.584 -0.335 0.000 1.092 99 A CA -0.386 51.666 52.037 0.026 0.000 0.751 99 A CB 0.633 19.787 19.000 0.256 0.000 1.203 99 A HN 0.668 nan 8.150 nan 0.000 0.452 100 F N 1.359 121.184 119.950 -0.208 0.000 2.706 100 F HA 0.228 4.755 4.527 -0.000 0.000 0.313 100 F C 1.209 176.551 175.800 -0.764 0.000 1.096 100 F CA 0.815 58.601 58.000 -0.356 0.000 1.219 100 F CB 0.847 39.651 39.000 -0.326 0.000 1.051 100 F HN 0.629 nan 8.300 nan 0.000 0.568 101 S N -1.846 113.425 115.700 -0.714 0.000 2.671 101 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 101 S C 0.500 174.731 174.600 -0.615 0.000 1.165 101 S CA -0.747 56.967 58.200 -0.810 0.000 0.822 101 S CB 1.697 64.749 63.200 -0.247 0.000 1.150 101 S HN 0.084 nan 8.310 nan 0.000 0.479 102 E N 0.333 120.382 120.200 -0.251 0.000 2.106 102 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 102 E C 1.272 177.855 176.600 -0.029 0.000 0.984 102 E CA 1.353 57.754 56.400 0.001 0.000 0.806 102 E CB -0.123 29.633 29.700 0.093 0.000 0.750 102 E HN 0.673 nan 8.360 nan 0.000 0.458 103 E N 0.879 121.054 120.200 -0.041 0.000 2.110 103 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 103 E C 1.593 178.187 176.600 -0.011 0.000 0.988 103 E CA 1.056 57.444 56.400 -0.020 0.000 0.804 103 E CB -0.103 29.590 29.700 -0.012 0.000 0.745 103 E HN 0.206 nan 8.360 nan 0.000 0.458 104 D N -0.312 120.083 120.400 -0.009 0.000 2.117 104 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 104 D C 1.985 178.321 176.300 0.060 0.000 0.987 104 D CA 0.851 54.884 54.000 0.055 0.000 0.829 104 D CB -0.215 40.660 40.800 0.124 0.000 0.961 104 D HN 0.042 nan 8.370 nan 0.000 0.460 105 V N 0.963 120.891 119.914 0.023 0.000 2.343 105 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 105 V C 2.531 178.548 176.094 -0.128 0.000 1.051 105 V CA 1.056 63.320 62.300 -0.061 0.000 1.036 105 V CB -0.378 31.391 31.823 -0.091 0.000 0.654 105 V HN 0.118 nan 8.190 nan 0.000 0.451 106 L N -0.203 120.974 121.223 -0.076 0.000 2.042 106 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 106 L C 2.542 179.383 176.870 -0.048 0.000 1.076 106 L CA 1.910 56.707 54.840 -0.071 0.000 0.749 106 L CB -0.931 41.103 42.059 -0.041 0.000 0.893 106 L HN 0.379 nan 8.230 nan 0.000 0.432 107 Q N -0.511 119.278 119.800 -0.019 0.000 2.079 107 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 107 Q C 2.269 178.277 176.000 0.012 0.000 0.974 107 Q CA 1.460 57.261 55.803 -0.003 0.000 0.840 107 Q CB -0.048 28.695 28.738 0.008 0.000 0.898 107 Q HN 0.501 nan 8.270 nan 0.000 0.430 108 L N 0.395 121.646 121.223 0.046 0.000 2.156 108 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 108 L C 2.283 179.195 176.870 0.070 0.000 1.095 108 L CA 0.602 55.507 54.840 0.109 0.000 0.770 108 L CB -0.308 41.917 42.059 0.276 0.000 0.914 108 L HN 0.030 nan 8.230 nan 0.000 0.439 109 R N 0.431 120.906 120.500 -0.042 0.000 2.339 109 R HA -0.054 4.286 4.340 -0.000 0.000 0.199 109 R C 1.756 178.036 176.300 -0.035 0.000 1.018 109 R CA 0.461 56.512 56.100 -0.082 0.000 1.036 109 R CB -0.391 29.772 30.300 -0.228 0.000 0.899 109 R HN 0.563 nan 8.270 nan 0.000 0.473 110 Q N -0.366 119.421 119.800 -0.021 0.000 2.488 110 Q HA 0.079 4.419 4.340 -0.000 0.000 0.211 110 Q C 1.282 177.278 176.000 -0.007 0.000 0.967 110 Q CA 0.671 56.462 55.803 -0.020 0.000 0.926 110 Q CB 0.107 28.828 28.738 -0.029 0.000 0.992 110 Q HN 0.309 nan 8.270 nan 0.000 0.506 111 M N -0.243 119.366 119.600 0.015 0.000 2.428 111 M HA 0.011 4.491 4.480 -0.000 0.000 0.239 111 M C 0.252 176.585 176.300 0.055 0.000 1.121 111 M CA 0.107 55.427 55.300 0.033 0.000 1.019 111 M CB 0.370 32.995 32.600 0.041 0.000 1.485 111 M HN -0.021 nan 8.290 nan 0.000 0.484 112 D N 1.847 122.277 120.400 0.050 0.000 2.203 112 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 112 D C 1.360 177.697 176.300 0.061 0.000 0.997 112 D CA 1.380 55.416 54.000 0.061 0.000 0.863 112 D CB -0.192 40.629 40.800 0.035 0.000 0.928 112 D HN 0.503 nan 8.370 nan 0.000 0.458 113 D N -0.061 120.372 120.400 0.056 0.000 2.332 113 D HA -0.077 4.563 4.640 -0.000 0.000 0.244 113 D C 0.160 176.512 176.300 0.087 0.000 1.136 113 D CA 0.107 54.145 54.000 0.064 0.000 0.884 113 D CB -0.178 40.657 40.800 0.058 0.000 0.906 113 D HN 0.230 nan 8.370 nan 0.000 0.520 114 L N 0.235 121.514 121.223 0.094 0.000 2.341 114 L HA 0.351 4.691 4.340 -0.000 0.000 0.267 114 L C 0.167 177.087 176.870 0.084 0.000 1.009 114 L CA -1.154 53.759 54.840 0.120 0.000 0.819 114 L CB 2.008 44.175 42.059 0.180 0.000 1.323 114 L HN -0.236 nan 8.230 nan 0.000 0.425 115 D N 0.201 120.654 120.400 0.087 0.000 2.329 115 D HA 0.149 4.789 4.640 -0.000 0.000 0.246 115 D C 0.543 176.849 176.300 0.011 0.000 1.111 115 D CA 0.080 54.114 54.000 0.056 0.000 0.941 115 D CB 1.450 42.286 40.800 0.060 0.000 1.169 115 D HN 0.621 nan 8.370 nan 0.000 0.441 116 S N -1.171 114.526 115.700 -0.006 0.000 3.445 116 S HA -0.142 4.328 4.470 -0.000 0.000 0.319 116 S C -0.161 174.328 174.600 -0.185 0.000 1.209 116 S CA 0.274 58.428 58.200 -0.078 0.000 0.934 116 S CB -0.938 62.208 63.200 -0.090 0.000 0.999 116 S HN 0.361 nan 8.310 nan 0.000 0.582 117 V N 1.963 121.818 119.914 -0.098 0.000 2.462 117 V HA 0.607 4.727 4.120 -0.000 0.000 0.288 117 V C 0.024 176.165 176.094 0.078 0.000 1.020 117 V CA -0.046 62.192 62.300 -0.102 0.000 0.857 117 V CB 1.913 33.651 31.823 -0.143 0.000 1.013 117 V HN 0.499 nan 8.190 nan 0.000 0.431 118 S N 3.588 119.404 115.700 0.194 0.000 2.568 118 S HA 0.669 5.139 4.470 -0.000 0.000 0.293 118 S C -0.955 173.928 174.600 0.472 0.000 1.089 118 S CA -0.750 57.645 58.200 0.326 0.000 0.945 118 S CB 2.355 65.773 63.200 0.364 0.000 1.077 118 S HN 0.769 nan 8.310 nan 0.000 0.485 119 W N 2.642 124.095 121.300 0.255 0.000 2.315 119 W HA 0.508 5.168 4.660 -0.000 0.000 0.316 119 W C -2.159 174.557 176.519 0.328 0.000 1.211 119 W CA -0.563 56.939 57.345 0.261 0.000 1.201 119 W CB 0.771 30.312 29.460 0.134 0.000 1.184 119 W HN 0.702 nan 8.180 nan 0.000 0.544 120 Y N 3.070 122.783 120.300 -0.978 0.000 2.376 120 Y HA 0.157 4.706 4.550 -0.000 0.000 0.340 120 Y C 0.790 176.085 175.900 -1.009 0.000 0.965 120 Y CA -0.733 56.937 58.100 -0.716 0.000 1.078 120 Y CB 1.960 40.153 38.460 -0.445 0.000 1.193 120 Y HN 0.337 nan 8.280 nan 0.000 0.452 121 S N 2.297 117.775 115.700 -0.371 0.000 2.614 121 S HA 0.176 4.646 4.470 -0.000 0.000 0.265 121 S C 1.403 175.883 174.600 -0.199 0.000 1.303 121 S CA -0.583 57.520 58.200 -0.162 0.000 1.000 121 S CB 1.247 64.429 63.200 -0.029 0.000 0.935 121 S HN 0.855 nan 8.310 nan 0.000 0.551 122 K N 1.214 121.534 120.400 -0.133 0.000 2.059 122 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 122 K C 1.878 178.386 176.600 -0.153 0.000 1.050 122 K CA 2.144 58.337 56.287 -0.158 0.000 0.927 122 K CB -0.371 32.064 32.500 -0.108 0.000 0.714 122 K HN 0.811 nan 8.250 nan 0.000 0.447 123 E N 0.685 120.817 120.200 -0.113 0.000 2.106 123 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 123 E C 1.811 178.355 176.600 -0.095 0.000 0.984 123 E CA 1.386 57.727 56.400 -0.097 0.000 0.806 123 E CB -0.327 29.327 29.700 -0.077 0.000 0.750 123 E HN 0.557 nan 8.360 nan 0.000 0.458 124 E N 0.794 120.932 120.200 -0.105 0.000 2.106 124 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 124 E C 2.238 178.870 176.600 0.053 0.000 0.984 124 E CA 1.023 57.383 56.400 -0.067 0.000 0.806 124 E CB 0.117 29.688 29.700 -0.216 0.000 0.750 124 E HN 0.052 nan 8.360 nan 0.000 0.458 125 V N 1.223 121.074 119.914 -0.104 0.000 2.283 125 V HA -0.227 3.892 4.120 -0.000 0.000 0.243 125 V C 2.205 178.173 176.094 -0.210 0.000 1.039 125 V CA 1.360 63.440 62.300 -0.368 0.000 1.016 125 V CB -0.398 30.992 31.823 -0.722 0.000 0.650 125 V HN 0.306 nan 8.190 nan 0.000 0.449 126 L N 0.152 121.269 121.223 -0.177 0.000 2.447 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.225 126 L C 2.442 179.262 176.870 -0.083 0.000 1.148 126 L CA 1.539 56.303 54.840 -0.128 0.000 0.808 126 L CB -0.505 41.477 42.059 -0.129 0.000 0.928 126 L HN 0.515 nan 8.230 nan 0.000 0.448 127 E N -0.005 120.165 120.200 -0.050 0.000 2.170 127 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 127 E C 1.962 178.571 176.600 0.015 0.000 0.981 127 E CA 0.482 56.869 56.400 -0.022 0.000 0.830 127 E CB 0.394 30.084 29.700 -0.016 0.000 0.775 127 E HN 0.245 nan 8.360 nan 0.000 0.470 128 K N 0.230 120.665 120.400 0.059 0.000 2.202 128 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 128 K C 0.239 176.906 176.600 0.112 0.000 1.051 128 K CA 0.625 56.973 56.287 0.101 0.000 0.977 128 K CB 0.552 33.163 32.500 0.186 0.000 0.792 128 K HN -0.015 nan 8.250 nan 0.000 0.469 129 E N 0.649 120.914 120.200 0.109 0.000 3.037 129 E HA 0.198 4.548 4.350 -0.000 0.000 0.220 129 E C -2.264 174.350 176.600 0.023 0.000 1.142 129 E CA -1.906 54.564 56.400 0.116 0.000 0.888 129 E CB 1.430 31.245 29.700 0.191 0.000 1.329 129 E HN -0.113 nan 8.360 nan 0.000 0.409 130 P HA -0.161 nan 4.420 nan 0.000 0.218 130 P C 0.567 177.637 177.300 -0.383 0.000 1.146 130 P CA 1.310 64.264 63.100 -0.245 0.000 0.820 130 P CB 0.061 31.551 31.700 -0.351 0.000 0.778 131 Y N -1.686 118.623 120.300 0.016 0.000 2.457 131 Y HA 0.368 4.918 4.550 -0.000 0.000 0.263 131 Y C 1.413 177.324 175.900 0.020 0.000 1.164 131 Y CA -0.587 57.524 58.100 0.019 0.000 1.274 131 Y CB -0.674 37.804 38.460 0.030 0.000 1.097 131 Y HN -0.158 nan 8.280 nan 0.000 0.523 132 A N 0.317 123.193 122.820 0.093 0.000 2.425 132 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 132 A C 0.794 178.400 177.584 0.036 0.000 1.077 132 A CA -0.115 51.957 52.037 0.058 0.000 0.781 132 A CB 0.026 19.011 19.000 -0.025 0.000 1.020 132 A HN 0.229 nan 8.150 nan 0.000 0.494 133 S N 0.693 116.441 115.700 0.080 0.000 2.561 133 S HA 0.187 4.657 4.470 -0.000 0.000 0.294 133 S C 1.399 176.018 174.600 0.032 0.000 1.294 133 S CA 0.308 58.572 58.200 0.106 0.000 1.055 133 S CB 0.249 63.612 63.200 0.272 0.000 0.819 133 S HN 1.324 nan 8.310 nan 0.000 0.503 134 G N 2.522 111.344 108.800 0.037 0.000 2.985 134 G HA2 0.047 4.007 3.960 -0.000 0.000 0.209 134 G HA3 0.047 4.007 3.960 -0.000 0.000 0.209 134 G C 0.504 175.421 174.900 0.028 0.000 1.165 134 G CA -0.089 45.010 45.100 -0.001 0.000 0.776 134 G HN 0.749 nan 8.290 nan 0.000 0.541 135 D N 0.704 121.169 120.400 0.108 0.000 2.328 135 D HA 0.068 4.708 4.640 -0.000 0.000 0.226 135 D C 1.453 177.843 176.300 0.149 0.000 1.066 135 D CA -0.227 53.888 54.000 0.191 0.000 0.861 135 D CB 0.262 41.260 40.800 0.330 0.000 0.912 135 D HN 0.569 nan 8.370 nan 0.000 0.521 136 I N -2.629 117.876 120.570 -0.108 0.000 2.638 136 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 136 I C 0.387 176.552 176.117 0.080 0.000 1.088 136 I CA -0.433 60.689 61.300 -0.296 0.000 1.397 136 I CB 0.571 38.265 38.000 -0.509 0.000 1.414 136 I HN -0.343 nan 8.210 nan 0.000 0.566 137 F N 3.615 123.460 119.950 -0.175 0.000 2.765 137 F HA 0.450 4.977 4.527 -0.000 0.000 0.302 137 F C 1.339 177.187 175.800 0.081 0.000 1.111 137 F CA 0.164 58.172 58.000 0.014 0.000 1.359 137 F CB -0.390 38.672 39.000 0.104 0.000 1.097 137 F HN 0.969 nan 8.300 nan 0.000 0.577 138 G N -0.244 108.571 108.800 0.025 0.000 2.343 138 G HA2 0.436 4.396 3.960 -0.000 0.000 0.562 138 G HA3 0.436 4.396 3.960 -0.000 0.000 0.562 138 G C -1.582 173.007 174.900 -0.519 0.000 1.269 138 G CA -0.508 44.406 45.100 -0.310 0.000 1.011 138 G HN 0.573 nan 8.290 nan 0.000 0.498 139 A N -1.272 120.983 122.820 -0.940 0.000 2.609 139 A HA 0.959 5.279 4.320 -0.000 0.000 0.291 139 A C -0.179 177.108 177.584 -0.495 0.000 1.096 139 A CA 0.692 52.387 52.037 -0.570 0.000 0.684 139 A CB 1.454 20.188 19.000 -0.444 0.000 1.282 139 A HN 2.247 nan 8.150 nan 0.000 0.412 140 S N 0.264 115.989 115.700 0.042 0.000 2.438 140 S HA 0.579 5.049 4.470 -0.000 0.000 0.293 140 S C -1.026 173.730 174.600 0.261 0.000 1.141 140 S CA -0.323 58.024 58.200 0.245 0.000 1.080 140 S CB -0.075 63.315 63.200 0.316 0.000 0.978 140 S HN 1.035 nan 8.310 nan 0.000 0.479 141 F N 7.218 127.208 119.950 0.067 0.000 2.390 141 F HA 0.528 5.054 4.527 -0.000 0.000 0.361 141 F C -0.561 175.170 175.800 -0.116 0.000 1.124 141 F CA -1.417 56.516 58.000 -0.111 0.000 1.149 141 F CB 0.235 39.008 39.000 -0.379 0.000 1.160 141 F HN 0.478 nan 8.300 nan 0.000 0.501 142 I N 7.512 127.723 120.570 -0.598 0.000 2.310 142 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 142 I C 1.202 176.771 176.117 -0.914 0.000 1.073 142 I CA -0.210 60.698 61.300 -0.655 0.000 1.216 142 I CB 1.260 39.038 38.000 -0.371 0.000 1.415 142 I HN 0.717 nan 8.210 nan 0.000 0.480 143 Q N 3.589 122.716 119.800 -1.122 0.000 2.135 143 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 143 Q C 0.832 176.615 176.000 -0.361 0.000 0.981 143 Q CA 1.878 57.176 55.803 -0.843 0.000 0.856 143 Q CB 0.315 28.746 28.738 -0.511 0.000 0.902 143 Q HN 0.622 nan 8.270 nan 0.000 0.425 144 D N 0.480 120.728 120.400 -0.254 0.000 2.249 144 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 144 D C -0.120 176.127 176.300 -0.088 0.000 0.962 144 D CA 0.544 54.479 54.000 -0.108 0.000 0.860 144 D CB -0.099 40.697 40.800 -0.006 0.000 0.955 144 D HN 0.211 nan 8.370 nan 0.000 0.505 145 D N 1.156 121.499 120.400 -0.095 0.000 2.662 145 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 145 D C 0.722 176.963 176.300 -0.098 0.000 1.093 145 D CA -0.027 53.923 54.000 -0.083 0.000 1.075 145 D CB -0.093 40.660 40.800 -0.078 0.000 1.122 145 D HN 0.026 nan 8.370 nan 0.000 0.475 146 V N -0.436 119.415 119.914 -0.107 0.000 3.709 146 V HA 0.621 4.741 4.120 -0.000 0.000 0.276 146 V C 0.115 176.167 176.094 -0.070 0.000 0.967 146 V CA -0.409 61.833 62.300 -0.097 0.000 0.944 146 V CB 1.104 32.847 31.823 -0.133 0.000 1.243 146 V HN 0.483 nan 8.190 nan 0.000 0.413 147 H N -1.234 117.768 119.070 -0.113 0.000 2.985 147 H HA 0.892 5.448 4.556 -0.000 0.000 0.360 147 H C -0.808 174.466 175.328 -0.090 0.000 1.221 147 H CA -0.444 55.525 56.048 -0.132 0.000 1.121 147 H CB 1.597 31.286 29.762 -0.122 0.000 1.854 147 H HN 0.930 nan 8.280 nan 0.000 0.551 148 V N -1.789 118.158 119.914 0.054 0.000 3.181 148 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 148 V C -0.644 175.523 176.094 0.122 0.000 1.214 148 V CA -1.181 61.148 62.300 0.049 0.000 1.053 148 V CB 2.178 33.982 31.823 -0.031 0.000 1.069 148 V HN 0.931 nan 8.190 nan 0.000 0.441 149 E N 2.216 122.511 120.200 0.158 0.000 2.044 149 E HA 0.294 4.644 4.350 -0.000 0.000 0.282 149 E C -2.069 174.622 176.600 0.151 0.000 1.031 149 E CA -1.562 54.952 56.400 0.190 0.000 0.824 149 E CB 1.874 31.785 29.700 0.351 0.000 1.076 149 E HN 0.552 nan 8.360 nan 0.000 0.395 150 P HA -0.236 nan 4.420 nan 0.000 0.215 150 P C 1.196 178.500 177.300 0.006 0.000 1.157 150 P CA 1.135 64.266 63.100 0.052 0.000 0.874 150 P CB -0.009 31.713 31.700 0.037 0.000 0.790 151 Y N -0.692 119.495 120.300 -0.189 0.000 2.193 151 Y HA -0.227 4.323 4.550 -0.000 0.000 0.285 151 Y C 1.871 177.533 175.900 -0.396 0.000 1.166 151 Y CA 1.647 59.529 58.100 -0.363 0.000 1.181 151 Y CB -0.925 37.164 38.460 -0.618 0.000 0.976 151 Y HN -0.157 nan 8.280 nan 0.000 0.520 152 F N -1.933 118.012 119.950 -0.008 0.000 2.512 152 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 152 F C 2.216 177.952 175.800 -0.108 0.000 1.110 152 F CA 0.609 58.561 58.000 -0.079 0.000 1.446 152 F CB -0.781 38.236 39.000 0.028 0.000 1.092 152 F HN -0.142 nan 8.300 nan 0.000 0.554 153 V N -1.337 118.615 119.914 0.063 0.000 2.453 153 V HA -0.282 3.837 4.120 -0.000 0.000 0.247 153 V C 2.492 178.578 176.094 -0.013 0.000 1.048 153 V CA 1.679 63.986 62.300 0.011 0.000 1.049 153 V CB -0.521 31.358 31.823 0.093 0.000 0.672 153 V HN 0.613 nan 8.190 nan 0.000 0.457 154 C N 0.252 119.526 119.300 -0.043 0.000 2.473 154 C HA -0.123 4.337 4.460 -0.000 0.000 0.279 154 C C 2.894 177.803 174.990 -0.136 0.000 1.250 154 C CA 1.042 60.022 59.018 -0.064 0.000 1.713 154 C CB -0.933 26.705 27.740 -0.169 0.000 2.066 154 C HN 0.464 nan 8.230 nan 0.000 0.474 155 K N 0.860 121.082 120.400 -0.297 0.000 2.103 155 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 155 K C 2.224 178.757 176.600 -0.112 0.000 1.048 155 K CA 1.601 57.736 56.287 -0.253 0.000 0.930 155 K CB -0.689 31.614 32.500 -0.328 0.000 0.716 155 K HN 0.647 nan 8.250 nan 0.000 0.444 156 A N 0.672 123.438 122.820 -0.089 0.000 1.858 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 156 A C 2.047 179.535 177.584 -0.159 0.000 1.190 156 A CA 1.277 53.243 52.037 -0.118 0.000 0.617 156 A CB -0.793 18.111 19.000 -0.160 0.000 0.827 156 A HN 0.212 nan 8.150 nan 0.000 0.443 157 Y N 0.196 120.353 120.300 -0.238 0.000 2.128 157 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 157 Y C 2.727 178.532 175.900 -0.158 0.000 1.154 157 Y CA 1.603 59.514 58.100 -0.314 0.000 1.149 157 Y CB -0.740 37.535 38.460 -0.308 0.000 0.976 157 Y HN 0.092 nan 8.280 nan 0.000 0.505 158 V N 0.094 120.024 119.914 0.027 0.000 2.261 158 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 158 V C 2.464 178.533 176.094 -0.041 0.000 1.047 158 V CA 1.999 64.276 62.300 -0.039 0.000 1.015 158 V CB -0.579 31.185 31.823 -0.098 0.000 0.642 158 V HN 0.271 nan 8.190 nan 0.000 0.446 159 K N 0.077 120.446 120.400 -0.051 0.000 2.152 159 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 159 K C 2.180 178.764 176.600 -0.027 0.000 1.048 159 K CA 1.610 57.865 56.287 -0.052 0.000 0.933 159 K CB -0.342 32.124 32.500 -0.058 0.000 0.721 159 K HN 0.478 nan 8.250 nan 0.000 0.447 160 A N 0.668 123.493 122.820 0.008 0.000 1.929 160 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 160 A C 2.282 179.955 177.584 0.149 0.000 1.176 160 A CA 1.579 53.669 52.037 0.088 0.000 0.628 160 A CB -0.406 18.664 19.000 0.116 0.000 0.816 160 A HN 0.339 nan 8.150 nan 0.000 0.444 161 A N 0.045 122.962 122.820 0.162 0.000 1.930 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 161 A C 2.088 179.646 177.584 -0.042 0.000 1.175 161 A CA 1.706 53.773 52.037 0.051 0.000 0.627 161 A CB -0.374 18.638 19.000 0.021 0.000 0.815 161 A HN 0.532 nan 8.150 nan 0.000 0.443 162 K N -0.612 119.757 120.400 -0.052 0.000 2.002 162 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 162 K C 1.401 177.966 176.600 -0.058 0.000 1.048 162 K CA 1.424 57.663 56.287 -0.080 0.000 0.930 162 K CB -0.281 32.166 32.500 -0.088 0.000 0.714 162 K HN 0.369 nan 8.250 nan 0.000 0.438 163 M N 0.773 120.350 119.600 -0.039 0.000 2.788 163 M HA -0.045 4.435 4.480 -0.000 0.000 0.224 163 M C 0.464 176.744 176.300 -0.034 0.000 1.078 163 M CA 0.984 56.264 55.300 -0.034 0.000 1.046 163 M CB -0.481 32.101 32.600 -0.029 0.000 1.690 163 M HN 0.059 nan 8.290 nan 0.000 0.532 164 L N -1.512 119.682 121.223 -0.047 0.000 3.259 164 L HA 0.373 4.713 4.340 -0.000 0.000 0.292 164 L C 1.377 178.211 176.870 -0.059 0.000 1.219 164 L CA 0.581 55.383 54.840 -0.063 0.000 1.035 164 L CB 0.712 42.703 42.059 -0.112 0.000 1.424 164 L HN 0.438 nan 8.230 nan 0.000 0.603 165 G N -0.470 108.300 108.800 -0.050 0.000 2.491 165 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.203 165 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.203 165 G C 0.668 175.537 174.900 -0.052 0.000 1.052 165 G CA -0.043 45.037 45.100 -0.034 0.000 0.675 165 G HN 0.549 nan 8.290 nan 0.000 0.504 166 A N 1.105 123.872 122.820 -0.088 0.000 2.616 166 A HA 0.380 4.700 4.320 -0.000 0.000 0.234 166 A C 0.361 177.826 177.584 -0.199 0.000 1.024 166 A CA 1.384 53.335 52.037 -0.143 0.000 0.758 166 A CB -0.098 18.808 19.000 -0.157 0.000 0.939 166 A HN 0.590 nan 8.150 nan 0.000 0.510 167 E N 1.850 121.876 120.200 -0.290 0.000 2.113 167 E HA 0.416 4.766 4.350 -0.000 0.000 0.273 167 E C -0.872 175.254 176.600 -0.791 0.000 0.924 167 E CA -0.626 55.496 56.400 -0.463 0.000 0.764 167 E CB 1.310 30.854 29.700 -0.259 0.000 1.104 167 E HN 0.475 nan 8.360 nan 0.000 0.406 168 I N 3.438 123.519 120.570 -0.816 0.000 2.354 168 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 168 I C -0.547 175.045 176.117 -0.875 0.000 0.989 168 I CA -0.722 60.148 61.300 -0.715 0.000 1.188 168 I CB 0.228 37.994 38.000 -0.390 0.000 1.342 168 I HN 0.433 nan 8.210 nan 0.000 0.457 169 F N 4.272 124.089 119.950 -0.222 0.000 2.403 169 F HA 0.424 4.950 4.527 -0.000 0.000 0.355 169 F C 0.747 176.516 175.800 -0.052 0.000 1.119 169 F CA -0.697 57.261 58.000 -0.071 0.000 1.007 169 F CB 1.100 40.137 39.000 0.061 0.000 1.194 169 F HN 0.410 nan 8.300 nan 0.000 0.443 170 E N 2.048 122.267 120.200 0.032 0.000 2.280 170 E HA 0.270 4.620 4.350 -0.000 0.000 0.264 170 E C -0.205 176.327 176.600 -0.113 0.000 1.064 170 E CA -0.688 55.600 56.400 -0.187 0.000 0.900 170 E CB 0.511 29.946 29.700 -0.443 0.000 1.123 170 E HN 0.581 nan 8.360 nan 0.000 0.418 171 H N -0.899 118.209 119.070 0.063 0.000 2.921 171 H HA -0.125 4.431 4.556 -0.000 0.000 0.281 171 H C -0.623 174.740 175.328 0.058 0.000 1.165 171 H CA 1.136 57.211 56.048 0.044 0.000 1.151 171 H CB -2.174 27.611 29.762 0.039 0.000 1.311 171 H HN 0.324 nan 8.280 nan 0.000 0.361 172 T N 2.207 116.846 114.554 0.142 0.000 3.253 172 T HA 0.307 4.657 4.350 -0.000 0.000 0.391 172 T C -2.420 172.324 174.700 0.073 0.000 1.527 172 T CA -1.071 61.107 62.100 0.129 0.000 1.268 172 T CB 1.644 70.675 68.868 0.271 0.000 1.126 172 T HN 0.012 nan 8.240 nan 0.000 0.620 173 P HA 0.191 nan 4.420 nan 0.000 0.271 173 P C -0.307 176.976 177.300 -0.028 0.000 1.220 173 P CA -0.360 62.745 63.100 0.008 0.000 0.768 173 P CB 0.638 32.331 31.700 -0.011 0.000 0.848 174 V N 5.573 125.507 119.914 0.032 0.000 2.461 174 V HA 0.081 4.201 4.120 -0.000 0.000 0.275 174 V C 1.568 177.728 176.094 0.110 0.000 1.047 174 V CA 0.278 62.582 62.300 0.006 0.000 0.955 174 V CB 0.636 32.492 31.823 0.055 0.000 0.988 174 V HN 0.550 nan 8.190 nan 0.000 0.471 175 L N 3.899 125.134 121.223 0.021 0.000 2.298 175 L HA 0.299 4.639 4.340 -0.000 0.000 0.209 175 L C 0.777 177.707 176.870 0.100 0.000 1.084 175 L CA 0.624 55.481 54.840 0.028 0.000 0.816 175 L CB 0.071 42.128 42.059 -0.004 0.000 0.967 175 L HN 0.648 nan 8.230 nan 0.000 0.460 176 H N -1.019 118.068 119.070 0.029 0.000 3.064 176 H HA 0.413 4.969 4.556 -0.000 0.000 0.352 176 H C -1.709 173.660 175.328 0.068 0.000 1.260 176 H CA -0.429 55.659 56.048 0.066 0.000 1.160 176 H CB 2.682 32.451 29.762 0.011 0.000 1.879 176 H HN -0.352 nan 8.280 nan 0.000 0.544 177 V N 3.669 123.617 119.914 0.057 0.000 2.443 177 V HA 0.218 4.338 4.120 -0.000 0.000 0.293 177 V C -0.457 175.795 176.094 0.264 0.000 1.021 177 V CA -0.783 61.589 62.300 0.120 0.000 0.848 177 V CB 1.649 33.500 31.823 0.047 0.000 0.998 177 V HN 0.555 nan 8.190 nan 0.000 0.424 178 E N 4.457 124.829 120.200 0.286 0.000 2.092 178 E HA 0.266 4.616 4.350 -0.000 0.000 0.271 178 E C 0.472 177.191 176.600 0.198 0.000 0.919 178 E CA -0.497 56.077 56.400 0.289 0.000 0.760 178 E CB 1.429 31.335 29.700 0.343 0.000 1.106 178 E HN 0.734 nan 8.360 nan 0.000 0.408 179 R N 1.140 121.725 120.500 0.142 0.000 2.555 179 R HA 0.188 4.528 4.340 -0.000 0.000 0.272 179 R C -0.190 176.160 176.300 0.082 0.000 1.089 179 R CA -0.257 55.898 56.100 0.091 0.000 1.126 179 R CB 0.234 30.555 30.300 0.035 0.000 1.250 179 R HN 0.116 nan 8.270 nan 0.000 0.551 180 D N 0.639 121.100 120.400 0.101 0.000 2.451 180 D HA 0.374 5.014 4.640 -0.000 0.000 0.259 180 D C 1.013 177.361 176.300 0.080 0.000 1.201 180 D CA 0.853 54.896 54.000 0.072 0.000 1.028 180 D CB 0.955 41.789 40.800 0.057 0.000 1.095 180 D HN 0.226 nan 8.370 nan 0.000 0.539 181 G N 0.578 109.409 108.800 0.052 0.000 2.528 181 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.262 181 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.262 181 G C 0.500 175.429 174.900 0.050 0.000 1.200 181 G CA 0.631 45.762 45.100 0.052 0.000 0.951 181 G HN 0.519 nan 8.290 nan 0.000 0.566 182 E N 0.106 120.339 120.200 0.056 0.000 2.514 182 E HA 0.602 4.951 4.350 -0.000 0.000 0.215 182 E C 0.974 177.614 176.600 0.067 0.000 0.946 182 E CA 1.400 57.823 56.400 0.039 0.000 1.038 182 E CB 0.658 30.363 29.700 0.008 0.000 1.069 182 E HN 1.283 nan 8.360 nan 0.000 0.503 183 A N 0.224 123.127 122.820 0.138 0.000 2.479 183 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 183 A C -1.085 176.656 177.584 0.262 0.000 1.121 183 A CA -0.733 51.423 52.037 0.198 0.000 0.743 183 A CB 0.844 20.019 19.000 0.292 0.000 1.323 183 A HN 0.067 nan 8.150 nan 0.000 0.415 184 L N 0.358 121.705 121.223 0.206 0.000 2.464 184 L HA 0.417 4.757 4.340 -0.000 0.000 0.264 184 L C -0.553 176.468 176.870 0.253 0.000 1.199 184 L CA 0.536 55.482 54.840 0.177 0.000 0.818 184 L CB 0.336 42.439 42.059 0.073 0.000 1.102 184 L HN 0.710 nan 8.230 nan 0.000 0.473 185 F N 3.344 123.260 119.950 -0.055 0.000 2.579 185 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 185 F C -0.230 175.452 175.800 -0.197 0.000 1.162 185 F CA -1.021 56.817 58.000 -0.270 0.000 0.946 185 F CB 1.048 39.870 39.000 -0.296 0.000 1.211 185 F HN 0.330 nan 8.300 nan 0.000 0.447 186 I N 2.924 123.069 120.570 -0.709 0.000 2.493 186 I HA 0.619 4.789 4.170 -0.000 0.000 0.298 186 I C -1.387 174.233 176.117 -0.829 0.000 0.998 186 I CA -0.818 60.143 61.300 -0.565 0.000 1.137 186 I CB 2.112 39.879 38.000 -0.388 0.000 1.310 186 I HN 0.488 nan 8.210 nan 0.000 0.445 187 K N 4.305 124.391 120.400 -0.523 0.000 2.292 187 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 187 K C -0.561 175.843 176.600 -0.327 0.000 0.940 187 K CA -0.644 55.366 56.287 -0.462 0.000 0.811 187 K CB 2.309 34.641 32.500 -0.280 0.000 1.120 187 K HN 0.879 nan 8.250 nan 0.000 0.428 188 T N -1.277 113.068 114.554 -0.349 0.000 2.906 188 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 188 T C -2.370 172.220 174.700 -0.184 0.000 1.075 188 T CA -2.139 59.795 62.100 -0.276 0.000 1.005 188 T CB 1.834 70.465 68.868 -0.397 0.000 1.136 188 T HN 0.117 nan 8.240 nan 0.000 0.498 189 P HA 0.091 nan 4.420 nan 0.000 0.228 189 P C 0.911 178.165 177.300 -0.076 0.000 1.151 189 P CA 0.508 63.560 63.100 -0.079 0.000 0.770 189 P CB 0.086 31.757 31.700 -0.049 0.000 0.786 190 S N -1.543 114.096 115.700 -0.102 0.000 2.540 190 S HA 0.491 4.961 4.470 -0.000 0.000 0.218 190 S C 0.899 175.426 174.600 -0.121 0.000 0.977 190 S CA 0.315 58.464 58.200 -0.086 0.000 0.918 190 S CB 0.300 63.461 63.200 -0.066 0.000 0.806 190 S HN 0.358 nan 8.310 nan 0.000 0.496 191 G N 1.042 109.743 108.800 -0.164 0.000 2.361 191 G HA2 0.246 4.206 3.960 -0.000 0.000 0.331 191 G HA3 0.246 4.206 3.960 -0.000 0.000 0.331 191 G C -2.694 172.031 174.900 -0.292 0.000 1.324 191 G CA -1.010 43.985 45.100 -0.174 0.000 0.984 191 G HN 0.077 nan 8.290 nan 0.000 0.586 192 D N -0.483 119.741 120.400 -0.293 0.000 2.362 192 D HA 0.665 5.305 4.640 -0.000 0.000 0.247 192 D C -0.041 175.960 176.300 -0.497 0.000 1.050 192 D CA -0.238 53.429 54.000 -0.554 0.000 0.839 192 D CB 2.085 42.536 40.800 -0.582 0.000 1.283 192 D HN 0.443 nan 8.370 nan 0.000 0.477 193 V N 1.285 120.820 119.914 -0.632 0.000 2.960 193 V HA 0.481 4.601 4.120 -0.000 0.000 0.315 193 V C -0.569 175.344 176.094 -0.303 0.000 1.087 193 V CA -0.985 61.159 62.300 -0.259 0.000 0.982 193 V CB 2.601 34.433 31.823 0.014 0.000 1.039 193 V HN 0.449 nan 8.190 nan 0.000 0.437 194 W N 1.277 122.655 121.300 0.130 0.000 2.627 194 W HA 0.831 5.490 4.660 -0.000 0.000 0.339 194 W C -0.037 176.450 176.519 -0.053 0.000 1.058 194 W CA -0.402 57.044 57.345 0.169 0.000 1.223 194 W CB 2.205 31.857 29.460 0.320 0.000 1.389 194 W HN 0.768 nan 8.180 nan 0.000 0.541 195 A N 1.742 124.660 122.820 0.163 0.000 2.602 195 A HA 0.415 4.735 4.320 -0.000 0.000 0.290 195 A C -0.230 177.363 177.584 0.015 0.000 1.114 195 A CA -0.668 51.343 52.037 -0.045 0.000 0.683 195 A CB 1.124 20.144 19.000 0.033 0.000 1.281 195 A HN 0.713 nan 8.150 nan 0.000 0.416 196 N N -0.527 118.147 118.700 -0.044 0.000 2.356 196 N HA 0.131 4.871 4.740 -0.000 0.000 0.178 196 N C -0.654 174.613 175.510 -0.405 0.000 1.075 196 N CA 0.263 53.222 53.050 -0.152 0.000 0.889 196 N CB 0.265 38.674 38.487 -0.130 0.000 0.999 196 N HN 0.594 nan 8.380 nan 0.000 0.464 197 H N -0.145 118.937 119.070 0.021 0.000 2.974 197 H HA 0.370 4.926 4.556 -0.000 0.000 0.366 197 H C -1.278 174.024 175.328 -0.044 0.000 1.155 197 H CA -0.507 55.535 56.048 -0.010 0.000 1.186 197 H CB 2.127 31.885 29.762 -0.006 0.000 1.799 197 H HN -0.283 nan 8.280 nan 0.000 0.541 198 V N 3.175 123.113 119.914 0.040 0.000 2.531 198 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 198 V C -0.248 175.738 176.094 -0.181 0.000 1.034 198 V CA -0.769 61.481 62.300 -0.083 0.000 0.865 198 V CB 2.172 33.915 31.823 -0.133 0.000 0.995 198 V HN 0.450 nan 8.190 nan 0.000 0.424 199 V N 5.390 125.190 119.914 -0.191 0.000 2.378 199 V HA 0.395 4.514 4.120 -0.000 0.000 0.288 199 V C -0.093 175.835 176.094 -0.276 0.000 1.016 199 V CA -0.695 61.468 62.300 -0.228 0.000 0.840 199 V CB 1.930 33.678 31.823 -0.125 0.000 0.994 199 V HN 0.612 nan 8.190 nan 0.000 0.431 200 V N 4.540 124.231 119.914 -0.372 0.000 2.389 200 V HA 0.562 4.682 4.120 -0.000 0.000 0.264 200 V C 0.779 176.856 176.094 -0.029 0.000 1.049 200 V CA 0.255 62.385 62.300 -0.282 0.000 0.932 200 V CB 1.050 32.728 31.823 -0.242 0.000 1.011 200 V HN 1.011 nan 8.190 nan 0.000 0.475 201 A N 3.356 126.165 122.820 -0.019 0.000 3.176 201 A HA 0.432 4.752 4.320 -0.000 0.000 0.265 201 A C 0.782 178.424 177.584 0.096 0.000 0.936 201 A CA -0.232 51.843 52.037 0.062 0.000 1.033 201 A CB 0.450 19.456 19.000 0.010 0.000 1.158 201 A HN 0.613 nan 8.150 nan 0.000 0.485 202 S N 0.529 116.325 115.700 0.160 0.000 2.622 202 S HA 0.429 4.899 4.470 -0.000 0.000 0.236 202 S C 1.421 176.219 174.600 0.330 0.000 0.956 202 S CA 0.424 58.784 58.200 0.266 0.000 0.971 202 S CB -0.261 63.182 63.200 0.403 0.000 0.782 202 S HN 1.687 nan 8.310 nan 0.000 0.468 203 G N 1.603 110.520 108.800 0.196 0.000 2.594 203 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.297 203 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.297 203 G C 0.885 175.701 174.900 -0.141 0.000 1.273 203 G CA 0.140 45.309 45.100 0.115 0.000 0.974 203 G HN 0.575 nan 8.290 nan 0.000 0.552 204 V N 0.610 120.366 119.914 -0.264 0.000 2.982 204 V HA -0.031 4.089 4.120 -0.000 0.000 0.265 204 V C 1.968 177.815 176.094 -0.412 0.000 1.122 204 V CA 2.566 64.582 62.300 -0.472 0.000 1.143 204 V CB -0.506 30.902 31.823 -0.691 0.000 0.726 204 V HN 0.579 nan 8.190 nan 0.000 0.507 205 W N -0.748 120.594 121.300 0.069 0.000 3.290 205 W HA 0.182 4.842 4.660 -0.000 0.000 0.287 205 W C 2.295 178.868 176.519 0.090 0.000 1.288 205 W CA 0.425 57.854 57.345 0.140 0.000 1.725 205 W CB -0.529 29.018 29.460 0.146 0.000 1.103 205 W HN 0.326 nan 8.180 nan 0.000 0.670 206 S N 0.617 116.373 115.700 0.093 0.000 2.440 206 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 206 S C 2.235 177.130 174.600 0.491 0.000 1.010 206 S CA 1.353 59.714 58.200 0.269 0.000 0.972 206 S CB -0.557 62.688 63.200 0.076 0.000 0.774 206 S HN 0.412 nan 8.310 nan 0.000 0.501 207 G N 2.152 111.205 108.800 0.422 0.000 2.513 207 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.219 207 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.219 207 G C 1.302 176.410 174.900 0.346 0.000 1.160 207 G CA 1.330 46.751 45.100 0.535 0.000 0.767 207 G HN 0.489 nan 8.290 nan 0.000 0.571 208 M N -0.645 119.043 119.600 0.147 0.000 2.103 208 M HA -0.149 4.331 4.480 -0.000 0.000 0.255 208 M C 2.311 178.539 176.300 -0.120 0.000 1.074 208 M CA 1.889 57.141 55.300 -0.081 0.000 1.090 208 M CB -0.244 32.168 32.600 -0.312 0.000 1.325 208 M HN 0.242 nan 8.290 nan 0.000 0.403 209 F N -0.508 119.545 119.950 0.172 0.000 2.163 209 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 209 F C 1.864 177.770 175.800 0.177 0.000 1.094 209 F CA 1.261 59.330 58.000 0.115 0.000 1.290 209 F CB -0.990 38.068 39.000 0.097 0.000 1.017 209 F HN 0.069 nan 8.300 nan 0.000 0.483 210 F N 0.600 120.758 119.950 0.346 0.000 2.069 210 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 210 F C 2.458 178.309 175.800 0.085 0.000 1.113 210 F CA 1.699 59.770 58.000 0.117 0.000 1.214 210 F CB -0.700 38.252 39.000 -0.079 0.000 0.978 210 F HN -0.204 nan 8.300 nan 0.000 0.474 211 K N 0.417 120.977 120.400 0.268 0.000 2.020 211 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 211 K C 2.042 178.717 176.600 0.125 0.000 1.050 211 K CA 1.690 58.064 56.287 0.146 0.000 0.929 211 K CB -0.528 32.029 32.500 0.096 0.000 0.714 211 K HN 0.269 nan 8.250 nan 0.000 0.443 212 Q N -0.840 119.015 119.800 0.092 0.000 2.152 212 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 212 Q C 0.308 176.380 176.000 0.122 0.000 0.985 212 Q CA 0.906 56.732 55.803 0.038 0.000 0.863 212 Q CB -0.002 28.652 28.738 -0.140 0.000 0.904 212 Q HN 0.154 nan 8.270 nan 0.000 0.422 213 L N -0.298 121.048 121.223 0.205 0.000 2.928 213 L HA 0.219 4.559 4.340 -0.000 0.000 0.236 213 L C 1.210 178.277 176.870 0.328 0.000 1.290 213 L CA 0.951 55.968 54.840 0.294 0.000 1.099 213 L CB -0.583 41.742 42.059 0.444 0.000 1.437 213 L HN 0.337 nan 8.230 nan 0.000 0.493 214 G N -0.344 108.581 108.800 0.209 0.000 2.257 214 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 214 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 214 G C 0.627 175.598 174.900 0.118 0.000 0.984 214 G CA 0.526 45.725 45.100 0.165 0.000 0.626 214 G HN 0.386 nan 8.290 nan 0.000 0.540 215 L N -0.248 121.043 121.223 0.115 0.000 2.453 215 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 215 L C 1.501 178.372 176.870 0.001 0.000 1.179 215 L CA -0.025 54.828 54.840 0.022 0.000 0.813 215 L CB 0.575 42.653 42.059 0.031 0.000 1.110 215 L HN 0.180 nan 8.230 nan 0.000 0.466 216 N N -0.019 118.613 118.700 -0.114 0.000 2.184 216 N HA 0.053 4.793 4.740 -0.000 0.000 0.206 216 N C -0.431 174.908 175.510 -0.286 0.000 1.151 216 N CA -0.327 52.639 53.050 -0.139 0.000 0.878 216 N CB 0.398 38.817 38.487 -0.112 0.000 1.014 216 N HN 0.602 nan 8.380 nan 0.000 0.512 217 N N 1.685 120.049 118.700 -0.559 0.000 2.315 217 N HA -0.010 4.730 4.740 -0.000 0.000 0.270 217 N C -0.547 174.529 175.510 -0.723 0.000 1.329 217 N CA 0.299 52.771 53.050 -0.963 0.000 0.860 217 N CB 0.649 37.886 38.487 -2.084 0.000 1.095 217 N HN 0.164 nan 8.380 nan 0.000 0.487 218 A N 2.144 124.649 122.820 -0.525 0.000 2.311 218 A HA 0.799 5.119 4.320 -0.000 0.000 0.334 218 A C -0.890 176.402 177.584 -0.487 0.000 1.139 218 A CA -0.572 51.284 52.037 -0.301 0.000 0.830 218 A CB 0.696 19.610 19.000 -0.143 0.000 1.234 218 A HN 0.518 nan 8.150 nan 0.000 0.483 219 F N 0.596 120.535 119.950 -0.017 0.000 2.540 219 F HA 0.520 5.046 4.527 -0.000 0.000 0.317 219 F C -0.184 175.586 175.800 -0.049 0.000 1.104 219 F CA -0.686 57.301 58.000 -0.022 0.000 0.913 219 F CB 2.080 41.094 39.000 0.023 0.000 1.170 219 F HN 0.376 nan 8.300 nan 0.000 0.450 220 L N 6.116 127.349 121.223 0.018 0.000 2.356 220 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 220 L C -2.709 174.009 176.870 -0.253 0.000 0.996 220 L CA -2.100 52.672 54.840 -0.113 0.000 0.822 220 L CB 2.354 44.344 42.059 -0.115 0.000 1.256 220 L HN 0.324 nan 8.230 nan 0.000 0.413 221 P HA 0.160 nan 4.420 nan 0.000 0.279 221 P C -0.990 176.110 177.300 -0.334 0.000 1.239 221 P CA -0.307 62.402 63.100 -0.652 0.000 0.789 221 P CB 1.828 32.700 31.700 -1.379 0.000 0.933 222 V N 4.037 123.860 119.914 -0.152 0.000 2.340 222 V HA 0.215 4.335 4.120 -0.000 0.000 0.277 222 V C 0.677 176.731 176.094 -0.067 0.000 1.017 222 V CA -0.741 61.542 62.300 -0.028 0.000 0.820 222 V CB 0.851 32.816 31.823 0.238 0.000 1.028 222 V HN 0.541 nan 8.190 nan 0.000 0.436 223 K N 2.968 123.315 120.400 -0.090 0.000 2.401 223 K HA 0.508 4.828 4.320 -0.000 0.000 0.278 223 K C 0.300 176.873 176.600 -0.046 0.000 1.018 223 K CA 0.159 56.411 56.287 -0.059 0.000 0.981 223 K CB 0.945 33.421 32.500 -0.040 0.000 0.933 223 K HN 0.806 nan 8.250 nan 0.000 0.477 224 G N 3.841 112.621 108.800 -0.033 0.000 2.707 224 G HA2 0.250 4.209 3.960 -0.000 0.000 0.299 224 G HA3 0.250 4.209 3.960 -0.000 0.000 0.299 224 G C -1.399 173.466 174.900 -0.058 0.000 1.442 224 G CA -0.690 44.381 45.100 -0.048 0.000 1.009 224 G HN 0.691 nan 8.290 nan 0.000 0.515 225 E N 0.666 120.800 120.200 -0.111 0.000 2.207 225 E HA 0.714 5.064 4.350 -0.000 0.000 0.270 225 E C -0.697 175.710 176.600 -0.322 0.000 0.927 225 E CA -0.741 55.551 56.400 -0.180 0.000 0.799 225 E CB 1.903 31.529 29.700 -0.122 0.000 1.172 225 E HN 0.391 nan 8.360 nan 0.000 0.404 226 C N 0.904 119.843 119.300 -0.601 0.000 3.307 226 C HA 0.818 5.278 4.460 -0.000 0.000 0.350 226 C C -0.887 173.530 174.990 -0.954 0.000 1.549 226 C CA -0.764 57.781 59.018 -0.789 0.000 1.396 226 C CB 0.805 27.974 27.740 -0.951 0.000 1.970 226 C HN 0.927 nan 8.230 nan 0.000 0.441 227 L N -0.349 120.389 121.223 -0.808 0.000 2.630 227 L HA 0.981 5.320 4.340 -0.000 0.000 0.258 227 L C -0.511 176.210 176.870 -0.248 0.000 1.072 227 L CA -0.281 54.274 54.840 -0.475 0.000 0.885 227 L CB 1.503 43.460 42.059 -0.171 0.000 1.502 227 L HN 0.862 nan 8.230 nan 0.000 0.406 228 S N -0.399 115.308 115.700 0.011 0.000 2.595 228 S HA 0.991 5.461 4.470 -0.000 0.000 0.281 228 S C -0.566 173.997 174.600 -0.063 0.000 1.117 228 S CA -0.060 58.156 58.200 0.027 0.000 0.873 228 S CB 1.703 64.979 63.200 0.126 0.000 1.108 228 S HN 1.919 nan 8.310 nan 0.000 0.477 229 V N -2.759 117.080 119.914 -0.126 0.000 3.167 229 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 229 V C -1.833 174.143 176.094 -0.198 0.000 1.207 229 V CA -1.437 60.806 62.300 -0.096 0.000 1.059 229 V CB 1.054 32.878 31.823 0.002 0.000 1.079 229 V HN 1.006 nan 8.190 nan 0.000 0.446 230 W N 1.463 122.788 121.300 0.040 0.000 2.314 230 W HA 0.587 5.247 4.660 -0.000 0.000 0.310 230 W C 0.223 176.752 176.519 0.017 0.000 1.075 230 W CA 0.041 57.405 57.345 0.032 0.000 1.253 230 W CB 1.228 30.704 29.460 0.027 0.000 1.238 230 W HN 0.746 nan 8.180 nan 0.000 0.440 231 N N 2.848 121.690 118.700 0.237 0.000 2.767 231 N HA 0.080 4.820 4.740 -0.000 0.000 0.238 231 N C 0.010 175.601 175.510 0.135 0.000 1.083 231 N CA 0.128 53.258 53.050 0.134 0.000 0.964 231 N CB 0.329 38.862 38.487 0.077 0.000 1.252 231 N HN 0.314 nan 8.380 nan 0.000 0.512 232 D N 1.026 121.494 120.400 0.113 0.000 2.349 232 D HA 0.049 4.689 4.640 -0.000 0.000 0.214 232 D C -0.051 176.261 176.300 0.021 0.000 1.063 232 D CA 0.308 54.350 54.000 0.070 0.000 0.847 232 D CB 0.643 41.470 40.800 0.045 0.000 0.933 232 D HN 0.543 nan 8.370 nan 0.000 0.513 233 D N 0.310 120.705 120.400 -0.009 0.000 2.514 233 D HA 0.124 4.764 4.640 -0.000 0.000 0.249 233 D C 1.345 177.582 176.300 -0.106 0.000 1.036 233 D CA 0.063 54.032 54.000 -0.052 0.000 0.911 233 D CB 1.290 42.048 40.800 -0.069 0.000 1.145 233 D HN 0.308 nan 8.370 nan 0.000 0.495 234 I N -0.963 119.508 120.570 -0.164 0.000 2.863 234 I HA 0.596 4.766 4.170 -0.000 0.000 0.311 234 I C -2.774 173.301 176.117 -0.069 0.000 1.026 234 I CA -2.451 58.695 61.300 -0.257 0.000 1.077 234 I CB 1.978 39.581 38.000 -0.662 0.000 1.262 234 I HN -0.365 nan 8.210 nan 0.000 0.461 235 P HA 0.516 nan 4.420 nan 0.000 0.288 235 P C -1.243 176.126 177.300 0.116 0.000 1.267 235 P CA -0.392 62.761 63.100 0.089 0.000 0.815 235 P CB 1.361 33.136 31.700 0.124 0.000 0.989 236 L N 2.498 123.786 121.223 0.109 0.000 2.680 236 L HA 0.307 4.647 4.340 -0.000 0.000 0.260 236 L C 0.317 177.264 176.870 0.127 0.000 0.975 236 L CA 0.385 55.296 54.840 0.119 0.000 0.920 236 L CB 1.040 43.158 42.059 0.098 0.000 1.234 236 L HN 0.278 nan 8.230 nan 0.000 0.429 237 T N 1.190 115.818 114.554 0.124 0.000 3.046 237 T HA 0.216 4.566 4.350 -0.000 0.000 0.242 237 T C 0.553 175.324 174.700 0.119 0.000 1.018 237 T CA 0.407 62.602 62.100 0.158 0.000 1.131 237 T CB 0.151 69.087 68.868 0.112 0.000 0.904 237 T HN 0.339 nan 8.240 nan 0.000 0.459 238 K N 2.084 122.508 120.400 0.041 0.000 2.144 238 K HA 0.413 4.733 4.320 -0.000 0.000 0.270 238 K C -0.448 176.181 176.600 0.048 0.000 1.005 238 K CA -0.222 56.053 56.287 -0.020 0.000 0.932 238 K CB 0.932 33.260 32.500 -0.287 0.000 1.021 238 K HN 0.010 nan 8.250 nan 0.000 0.462 239 T N 3.019 117.603 114.554 0.049 0.000 2.814 239 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 239 T C -0.248 174.566 174.700 0.190 0.000 0.956 239 T CA -0.498 61.656 62.100 0.089 0.000 1.123 239 T CB 0.189 69.101 68.868 0.074 0.000 0.902 239 T HN 0.091 nan 8.240 nan 0.000 0.528 240 L N 4.263 125.614 121.223 0.213 0.000 2.276 240 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 240 L C -0.457 176.609 176.870 0.325 0.000 1.061 240 L CA -0.569 54.429 54.840 0.264 0.000 0.807 240 L CB 0.181 42.359 42.059 0.199 0.000 1.177 240 L HN 0.641 nan 8.230 nan 0.000 0.429 241 Y N 2.891 123.318 120.300 0.212 0.000 2.492 241 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 241 Y C -1.082 174.977 175.900 0.266 0.000 0.997 241 Y CA -0.791 57.441 58.100 0.220 0.000 1.025 241 Y CB 1.585 40.148 38.460 0.172 0.000 1.263 241 Y HN 0.738 nan 8.280 nan 0.000 0.454 242 H N 4.123 123.055 119.070 -0.230 0.000 3.155 242 H HA 0.239 4.795 4.556 -0.000 0.000 0.328 242 H C -1.147 174.037 175.328 -0.241 0.000 1.059 242 H CA -0.501 55.514 56.048 -0.055 0.000 1.378 242 H CB 1.054 30.906 29.762 0.150 0.000 1.998 242 H HN 0.678 nan 8.280 nan 0.000 0.480 243 D N 4.593 124.506 120.400 -0.812 0.000 2.803 243 D HA -0.244 4.396 4.640 -0.000 0.000 0.233 243 D C -0.119 175.938 176.300 -0.405 0.000 1.182 243 D CA 1.934 55.551 54.000 -0.639 0.000 0.726 243 D CB -1.078 39.381 40.800 -0.569 0.000 0.987 243 D HN 0.841 nan 8.370 nan 0.000 0.412 244 H N -3.288 115.618 119.070 -0.273 0.000 3.366 244 H HA -0.240 4.316 4.556 -0.000 0.000 0.233 244 H C 0.307 175.473 175.328 -0.271 0.000 1.102 244 H CA 1.236 57.181 56.048 -0.172 0.000 1.184 244 H CB -2.065 27.675 29.762 -0.037 0.000 1.216 244 H HN 0.444 nan 8.280 nan 0.000 0.317 245 C N 0.720 119.766 119.300 -0.424 0.000 2.562 245 C HA 0.770 5.230 4.460 -0.000 0.000 0.332 245 C C 0.209 174.918 174.990 -0.468 0.000 1.201 245 C CA -0.533 58.213 59.018 -0.452 0.000 1.803 245 C CB 1.500 29.043 27.740 -0.328 0.000 2.328 245 C HN 0.436 nan 8.230 nan 0.000 0.500 246 Y N -1.207 118.974 120.300 -0.198 0.000 2.670 246 Y HA 0.839 5.389 4.550 -0.000 0.000 0.334 246 Y C -1.192 174.687 175.900 -0.035 0.000 1.185 246 Y CA -1.791 56.259 58.100 -0.083 0.000 1.053 246 Y CB 0.746 39.226 38.460 0.034 0.000 1.298 246 Y HN 0.456 nan 8.280 nan 0.000 0.459 247 I N 2.806 123.489 120.570 0.188 0.000 2.540 247 I HA 0.420 4.590 4.170 -0.000 0.000 0.280 247 I C -1.236 174.941 176.117 0.100 0.000 1.083 247 I CA -0.949 60.411 61.300 0.099 0.000 1.080 247 I CB 2.000 40.034 38.000 0.057 0.000 1.205 247 I HN 0.634 nan 8.210 nan 0.000 0.459 248 V N 7.518 127.461 119.914 0.049 0.000 2.384 248 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 248 V C -2.484 173.493 176.094 -0.195 0.000 1.020 248 V CA -2.075 60.128 62.300 -0.162 0.000 0.850 248 V CB 1.861 33.448 31.823 -0.393 0.000 0.987 248 V HN 0.445 nan 8.190 nan 0.000 0.436 249 P HA 0.334 nan 4.420 nan 0.000 0.281 249 P C -0.693 176.623 177.300 0.027 0.000 1.286 249 P CA -0.155 62.921 63.100 -0.042 0.000 0.772 249 P CB 0.617 32.331 31.700 0.023 0.000 0.862 250 R N 2.937 123.490 120.500 0.087 0.000 2.532 250 R HA 0.230 4.570 4.340 -0.000 0.000 0.272 250 R C 1.388 177.834 176.300 0.244 0.000 1.032 250 R CA -0.667 55.555 56.100 0.203 0.000 1.089 250 R CB 0.818 31.173 30.300 0.091 0.000 1.098 250 R HN 0.433 nan 8.270 nan 0.000 0.526 251 K N 0.375 120.926 120.400 0.251 0.000 2.515 251 K HA -0.072 4.248 4.320 -0.000 0.000 0.196 251 K C 1.492 178.162 176.600 0.116 0.000 1.038 251 K CA 1.239 57.619 56.287 0.155 0.000 0.967 251 K CB 0.087 32.628 32.500 0.069 0.000 0.780 251 K HN 0.541 nan 8.250 nan 0.000 0.483 252 S N -0.694 115.082 115.700 0.127 0.000 2.548 252 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 252 S C 1.495 176.247 174.600 0.253 0.000 0.976 252 S CA 0.188 58.485 58.200 0.161 0.000 0.908 252 S CB 0.371 63.655 63.200 0.140 0.000 0.781 252 S HN 0.428 nan 8.310 nan 0.000 0.519 253 G N 1.189 110.107 108.800 0.196 0.000 2.195 253 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.224 253 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.224 253 G C 0.131 175.139 174.900 0.179 0.000 0.990 253 G CA -0.310 44.937 45.100 0.245 0.000 0.639 253 G HN 0.550 nan 8.290 nan 0.000 0.514 254 R N -0.273 120.202 120.500 -0.041 0.000 2.500 254 R HA 0.712 5.052 4.340 -0.000 0.000 0.275 254 R C -0.026 176.209 176.300 -0.108 0.000 1.051 254 R CA -0.380 55.547 56.100 -0.288 0.000 1.088 254 R CB 0.854 30.838 30.300 -0.526 0.000 1.063 254 R HN 0.209 nan 8.270 nan 0.000 0.511 255 L N 2.063 123.224 121.223 -0.103 0.000 2.333 255 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 255 L C -0.587 176.271 176.870 -0.020 0.000 1.004 255 L CA -1.048 53.768 54.840 -0.039 0.000 0.820 255 L CB 2.046 44.096 42.059 -0.015 0.000 1.247 255 L HN 0.287 nan 8.230 nan 0.000 0.416 256 V N 4.663 124.591 119.914 0.024 0.000 2.385 256 V HA 0.281 4.401 4.120 -0.000 0.000 0.269 256 V C 0.077 176.228 176.094 0.095 0.000 1.043 256 V CA -0.349 62.028 62.300 0.128 0.000 0.906 256 V CB 1.699 33.633 31.823 0.185 0.000 0.995 256 V HN 0.418 nan 8.190 nan 0.000 0.467 257 V N 4.818 124.724 119.914 -0.015 0.000 2.487 257 V HA 0.997 5.117 4.120 -0.000 0.000 0.298 257 V C 0.492 176.399 176.094 -0.312 0.000 1.028 257 V CA 0.217 62.427 62.300 -0.150 0.000 0.860 257 V CB 1.292 33.026 31.823 -0.149 0.000 0.991 257 V HN 1.055 nan 8.190 nan 0.000 0.427 258 G N 2.643 111.085 108.800 -0.596 0.000 2.428 258 G HA2 0.758 4.718 3.960 -0.000 0.000 0.304 258 G HA3 0.758 4.718 3.960 -0.000 0.000 0.304 258 G C -0.598 173.829 174.900 -0.788 0.000 1.303 258 G CA 0.179 44.899 45.100 -0.634 0.000 0.825 258 G HN 1.945 nan 8.290 nan 0.000 0.484 259 A N -0.900 121.676 122.820 -0.406 0.000 2.189 259 A HA 0.471 4.791 4.320 -0.000 0.000 0.563 259 A C 0.392 177.877 177.584 -0.164 0.000 0.534 259 A CA 1.059 52.965 52.037 -0.219 0.000 0.372 259 A CB -1.969 16.988 19.000 -0.073 0.000 3.240 259 A HN 2.522 nan 8.150 nan 0.000 0.455 260 T N 1.381 115.855 114.554 -0.132 0.000 2.902 260 T HA 0.843 5.193 4.350 -0.000 0.000 0.280 260 T C 0.279 174.933 174.700 -0.077 0.000 0.992 260 T CA -0.724 61.316 62.100 -0.100 0.000 1.015 260 T CB 1.228 70.039 68.868 -0.095 0.000 1.044 260 T HN 0.992 nan 8.240 nan 0.000 0.520 261 M N 1.899 121.464 119.600 -0.059 0.000 2.067 261 M HA 0.351 4.831 4.480 -0.000 0.000 0.286 261 M C -0.976 175.305 176.300 -0.032 0.000 0.922 261 M CA -0.364 54.910 55.300 -0.043 0.000 0.937 261 M CB 1.943 34.522 32.600 -0.035 0.000 1.550 261 M HN 0.728 nan 8.290 nan 0.000 0.433 262 K N 3.656 124.035 120.400 -0.034 0.000 2.530 262 K HA 0.441 4.761 4.320 -0.000 0.000 0.230 262 K C -2.648 173.924 176.600 -0.045 0.000 1.002 262 K CA -1.551 54.715 56.287 -0.034 0.000 1.014 262 K CB 1.502 33.983 32.500 -0.033 0.000 1.286 262 K HN 0.219 nan 8.250 nan 0.000 0.480 263 P HA -0.007 nan 4.420 nan 0.000 0.268 263 P C 0.801 178.056 177.300 -0.074 0.000 1.204 263 P CA 0.675 63.739 63.100 -0.059 0.000 0.768 263 P CB 0.911 32.586 31.700 -0.043 0.000 0.842 264 G N 1.769 110.489 108.800 -0.132 0.000 2.205 264 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 264 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 264 G C 0.149 174.998 174.900 -0.084 0.000 0.980 264 G CA -0.013 45.027 45.100 -0.099 0.000 0.632 264 G HN 0.615 nan 8.290 nan 0.000 0.533 265 D N -0.471 119.861 120.400 -0.113 0.000 2.295 265 D HA 0.396 5.036 4.640 -0.000 0.000 0.248 265 D C 0.616 176.869 176.300 -0.078 0.000 1.154 265 D CA -0.587 53.401 54.000 -0.020 0.000 0.857 265 D CB 0.398 41.195 40.800 -0.004 0.000 1.117 265 D HN 0.312 nan 8.370 nan 0.000 0.468 266 W N 2.001 123.325 121.300 0.041 0.000 3.278 266 W HA 0.054 4.714 4.660 -0.000 0.000 0.308 266 W C 1.105 177.681 176.519 0.094 0.000 1.253 266 W CA -0.335 57.046 57.345 0.060 0.000 1.759 266 W CB 0.072 29.577 29.460 0.075 0.000 1.093 266 W HN 0.287 nan 8.180 nan 0.000 0.648 267 S N 0.467 116.321 115.700 0.257 0.000 2.564 267 S HA 0.121 4.590 4.470 -0.000 0.000 0.278 267 S C 0.503 175.211 174.600 0.179 0.000 1.333 267 S CA -0.273 58.049 58.200 0.202 0.000 1.048 267 S CB 1.161 64.447 63.200 0.143 0.000 0.900 267 S HN 0.344 nan 8.310 nan 0.000 0.505 268 E N 0.785 121.099 120.200 0.190 0.000 2.499 268 E HA 0.152 4.502 4.350 -0.000 0.000 0.199 268 E C -0.548 176.156 176.600 0.173 0.000 1.016 268 E CA -0.115 56.397 56.400 0.188 0.000 0.933 268 E CB 0.743 30.578 29.700 0.224 0.000 1.050 268 E HN 0.585 nan 8.360 nan 0.000 0.462 269 T N 2.283 116.930 114.554 0.155 0.000 2.841 269 T HA 0.330 4.680 4.350 -0.000 0.000 0.283 269 T C -2.644 172.136 174.700 0.133 0.000 1.000 269 T CA -1.819 60.383 62.100 0.170 0.000 0.977 269 T CB 1.888 70.854 68.868 0.163 0.000 0.979 269 T HN -0.137 nan 8.240 nan 0.000 0.446 270 P HA 0.167 nan 4.420 nan 0.000 0.268 270 P C -0.666 176.625 177.300 -0.016 0.000 1.205 270 P CA -0.405 62.724 63.100 0.050 0.000 0.771 270 P CB 0.438 32.174 31.700 0.060 0.000 0.858 271 D N 2.740 123.115 120.400 -0.042 0.000 2.217 271 D HA 0.089 4.729 4.640 -0.000 0.000 0.248 271 D C 1.167 177.408 176.300 -0.099 0.000 1.008 271 D CA -0.708 53.259 54.000 -0.056 0.000 0.914 271 D CB 1.428 42.210 40.800 -0.031 0.000 1.182 271 D HN 0.221 nan 8.370 nan 0.000 0.451 272 L N 1.594 122.754 121.223 -0.104 0.000 2.013 272 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 272 L C 2.253 179.062 176.870 -0.101 0.000 1.073 272 L CA 2.439 57.207 54.840 -0.120 0.000 0.753 272 L CB -0.632 41.369 42.059 -0.097 0.000 0.890 272 L HN 0.663 nan 8.230 nan 0.000 0.432 273 G N -1.279 107.475 108.800 -0.076 0.000 2.422 273 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 273 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 273 G C 1.426 176.278 174.900 -0.079 0.000 1.146 273 G CA 0.593 45.652 45.100 -0.069 0.000 0.769 273 G HN 0.588 nan 8.290 nan 0.000 0.547 274 G N 1.101 109.851 108.800 -0.082 0.000 2.433 274 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 274 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 274 G C 1.792 176.622 174.900 -0.116 0.000 1.186 274 G CA 0.804 45.849 45.100 -0.092 0.000 0.779 274 G HN 0.414 nan 8.290 nan 0.000 0.543 275 L N 0.232 121.376 121.223 -0.132 0.000 2.083 275 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 275 L C 2.763 179.556 176.870 -0.128 0.000 1.083 275 L CA 1.379 56.130 54.840 -0.149 0.000 0.752 275 L CB -0.390 41.562 42.059 -0.178 0.000 0.899 275 L HN 0.364 nan 8.230 nan 0.000 0.433 276 E N -0.180 119.953 120.200 -0.112 0.000 2.110 276 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 276 E C 2.326 178.870 176.600 -0.093 0.000 0.988 276 E CA 1.466 57.810 56.400 -0.094 0.000 0.804 276 E CB 0.068 29.720 29.700 -0.080 0.000 0.745 276 E HN 0.324 nan 8.360 nan 0.000 0.458 277 S N -0.488 115.154 115.700 -0.097 0.000 2.368 277 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 277 S C 1.994 176.523 174.600 -0.117 0.000 1.030 277 S CA 1.209 59.351 58.200 -0.097 0.000 0.999 277 S CB -0.084 63.061 63.200 -0.092 0.000 0.844 277 S HN 0.217 nan 8.310 nan 0.000 0.459 278 V N 2.091 121.922 119.914 -0.138 0.000 2.379 278 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 278 V C 2.433 178.439 176.094 -0.148 0.000 1.044 278 V CA 1.930 64.129 62.300 -0.169 0.000 1.036 278 V CB -0.650 31.048 31.823 -0.208 0.000 0.664 278 V HN 0.512 nan 8.190 nan 0.000 0.453 279 M N -0.174 119.353 119.600 -0.123 0.000 2.086 279 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 279 M C 2.365 178.613 176.300 -0.087 0.000 1.067 279 M CA 1.987 57.229 55.300 -0.097 0.000 1.116 279 M CB -0.557 31.995 32.600 -0.081 0.000 1.348 279 M HN 0.225 nan 8.290 nan 0.000 0.407 280 K N 0.865 121.212 120.400 -0.088 0.000 2.032 280 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 280 K C 2.086 178.627 176.600 -0.097 0.000 1.048 280 K CA 1.744 57.981 56.287 -0.083 0.000 0.927 280 K CB -0.018 32.434 32.500 -0.080 0.000 0.712 280 K HN -0.054 nan 8.250 nan 0.000 0.441 281 K N 0.783 121.116 120.400 -0.113 0.000 2.026 281 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 281 K C 1.803 178.330 176.600 -0.121 0.000 1.048 281 K CA 1.736 57.947 56.287 -0.127 0.000 0.929 281 K CB -0.621 31.797 32.500 -0.138 0.000 0.713 281 K HN 0.243 nan 8.250 nan 0.000 0.439 282 A N 0.823 123.574 122.820 -0.115 0.000 1.940 282 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 282 A C 1.977 179.529 177.584 -0.053 0.000 1.176 282 A CA 2.018 54.002 52.037 -0.088 0.000 0.631 282 A CB -0.510 18.432 19.000 -0.096 0.000 0.814 282 A HN 0.423 nan 8.150 nan 0.000 0.446 283 K N -0.622 119.744 120.400 -0.056 0.000 2.147 283 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 283 K C 2.101 178.682 176.600 -0.033 0.000 1.049 283 K CA 1.656 57.922 56.287 -0.034 0.000 0.936 283 K CB -0.306 32.172 32.500 -0.037 0.000 0.722 283 K HN 0.749 nan 8.250 nan 0.000 0.446 284 T N -1.477 113.029 114.554 -0.080 0.000 3.035 284 T HA -0.037 4.312 4.350 -0.000 0.000 0.268 284 T C 1.732 176.401 174.700 -0.052 0.000 1.109 284 T CA 0.842 62.866 62.100 -0.127 0.000 1.119 284 T CB -0.020 68.676 68.868 -0.286 0.000 0.900 284 T HN 0.067 nan 8.240 nan 0.000 0.503 285 M N -0.245 119.362 119.600 0.012 0.000 2.657 285 M HA 0.441 4.921 4.480 -0.000 0.000 0.262 285 M C 0.664 177.039 176.300 0.126 0.000 1.213 285 M CA 0.585 55.973 55.300 0.146 0.000 1.182 285 M CB 0.697 33.367 32.600 0.116 0.000 1.303 285 M HN 0.088 nan 8.290 nan 0.000 0.501 286 L N 0.964 122.233 121.223 0.077 0.000 2.481 286 L HA 0.272 4.612 4.340 -0.000 0.000 0.255 286 L C -2.134 174.774 176.870 0.063 0.000 1.192 286 L CA -1.478 53.413 54.840 0.084 0.000 0.924 286 L CB 1.337 43.437 42.059 0.069 0.000 1.179 286 L HN -0.114 nan 8.230 nan 0.000 0.491 287 P HA -0.133 nan 4.420 nan 0.000 0.216 287 P C -1.521 175.808 177.300 0.049 0.000 1.154 287 P CA 1.413 64.547 63.100 0.057 0.000 0.865 287 P CB -0.439 31.304 31.700 0.072 0.000 0.789 288 P HA -0.115 nan 4.420 nan 0.000 0.221 288 P C 1.555 178.855 177.300 -0.001 0.000 1.145 288 P CA 0.942 64.053 63.100 0.019 0.000 0.795 288 P CB -0.539 31.140 31.700 -0.035 0.000 0.775 289 I N 0.395 120.969 120.570 0.006 0.000 2.530 289 I HA -0.302 3.868 4.170 -0.000 0.000 0.257 289 I C 2.181 178.299 176.117 0.002 0.000 1.179 289 I CA 1.340 62.641 61.300 0.001 0.000 1.440 289 I CB -0.233 37.766 38.000 -0.002 0.000 1.087 289 I HN 0.050 nan 8.210 nan 0.000 0.440 290 Q N -0.256 119.546 119.800 0.002 0.000 2.291 290 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 290 Q C 1.096 177.100 176.000 0.008 0.000 0.970 290 Q CA 1.380 57.184 55.803 0.001 0.000 0.876 290 Q CB -0.319 28.419 28.738 -0.000 0.000 0.935 290 Q HN 0.463 nan 8.270 nan 0.000 0.455 291 N N -0.109 118.596 118.700 0.009 0.000 2.336 291 N HA 0.174 4.914 4.740 -0.000 0.000 0.189 291 N C -0.117 175.407 175.510 0.024 0.000 1.113 291 N CA 0.297 53.355 53.050 0.013 0.000 0.858 291 N CB 0.265 38.756 38.487 0.007 0.000 0.970 291 N HN 0.337 nan 8.380 nan 0.000 0.471 292 M N 0.741 120.359 119.600 0.031 0.000 2.250 292 M HA 0.163 4.643 4.480 -0.000 0.000 0.344 292 M C 0.194 176.544 176.300 0.084 0.000 1.150 292 M CA -0.394 54.942 55.300 0.060 0.000 1.147 292 M CB 0.748 33.382 32.600 0.056 0.000 1.498 292 M HN -0.396 nan 8.290 nan 0.000 0.461 293 K N 2.058 122.539 120.400 0.136 0.000 2.383 293 K HA 0.247 4.567 4.320 -0.000 0.000 0.286 293 K C -0.854 175.867 176.600 0.201 0.000 1.051 293 K CA -0.153 56.236 56.287 0.171 0.000 0.974 293 K CB 0.109 32.737 32.500 0.213 0.000 0.968 293 K HN 0.408 nan 8.250 nan 0.000 0.475 294 V N 3.175 123.177 119.914 0.147 0.000 2.740 294 V HA -0.042 4.078 4.120 -0.000 0.000 0.303 294 V C 1.101 177.304 176.094 0.182 0.000 1.054 294 V CA 0.260 62.638 62.300 0.130 0.000 1.106 294 V CB 1.151 33.042 31.823 0.113 0.000 0.957 294 V HN 0.805 nan 8.190 nan 0.000 0.486 295 D N 2.722 123.190 120.400 0.113 0.000 3.094 295 D HA 0.232 4.872 4.640 -0.000 0.000 0.267 295 D C 0.723 177.095 176.300 0.120 0.000 1.542 295 D CA 0.468 54.533 54.000 0.109 0.000 1.157 295 D CB 0.715 41.406 40.800 -0.183 0.000 1.098 295 D HN 0.535 nan 8.370 nan 0.000 0.340 296 R N -1.145 119.429 120.500 0.124 0.000 2.888 296 R HA 0.552 4.892 4.340 -0.000 0.000 0.264 296 R C -1.204 175.247 176.300 0.252 0.000 1.045 296 R CA -0.888 55.281 56.100 0.116 0.000 0.962 296 R CB 2.058 32.412 30.300 0.089 0.000 1.210 296 R HN 0.194 nan 8.270 nan 0.000 0.479 297 F N -0.790 119.314 119.950 0.258 0.000 2.581 297 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 297 F C -1.220 174.728 175.800 0.246 0.000 1.113 297 F CA -1.137 56.899 58.000 0.060 0.000 0.935 297 F CB 0.898 39.879 39.000 -0.033 0.000 1.232 297 F HN 0.728 nan 8.300 nan 0.000 0.445 298 W N 2.089 123.467 121.300 0.130 0.000 2.940 298 W HA 0.956 5.616 4.660 -0.000 0.000 0.394 298 W C -1.890 174.686 176.519 0.094 0.000 1.155 298 W CA -1.514 55.874 57.345 0.071 0.000 1.165 298 W CB 1.032 30.476 29.460 -0.027 0.000 1.492 298 W HN 0.940 nan 8.180 nan 0.000 0.593 299 A N 0.461 123.480 122.820 0.331 0.000 2.609 299 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 299 A C -0.785 176.955 177.584 0.260 0.000 1.096 299 A CA -0.349 51.801 52.037 0.188 0.000 0.684 299 A CB 1.198 20.269 19.000 0.119 0.000 1.282 299 A HN 1.910 nan 8.150 nan 0.000 0.412 300 G N -0.659 108.246 108.800 0.176 0.000 2.692 300 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 300 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 300 G C -1.618 173.330 174.900 0.079 0.000 1.423 300 G CA -0.651 44.548 45.100 0.165 0.000 0.843 300 G HN 0.752 nan 8.290 nan 0.000 0.486 301 L N 1.674 122.931 121.223 0.055 0.000 2.277 301 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 301 L C 0.518 177.331 176.870 -0.095 0.000 1.028 301 L CA -0.748 54.045 54.840 -0.077 0.000 0.835 301 L CB 1.149 43.097 42.059 -0.186 0.000 1.215 301 L HN 0.363 nan 8.230 nan 0.000 0.425 302 R N 3.491 123.947 120.500 -0.074 0.000 2.491 302 R HA 0.204 4.544 4.340 -0.000 0.000 0.283 302 R C -2.304 174.020 176.300 0.039 0.000 1.072 302 R CA -1.634 54.448 56.100 -0.031 0.000 1.048 302 R CB 0.183 30.392 30.300 -0.151 0.000 0.983 302 R HN 0.264 nan 8.270 nan 0.000 0.450 303 P HA 0.086 nan 4.420 nan 0.000 0.273 303 P C -0.337 177.137 177.300 0.291 0.000 1.428 303 P CA -0.113 63.069 63.100 0.138 0.000 0.995 303 P CB 0.936 32.728 31.700 0.152 0.000 1.286 304 G N 2.579 111.488 108.800 0.182 0.000 2.400 304 G HA2 0.575 4.535 3.960 -0.000 0.000 0.301 304 G HA3 0.575 4.535 3.960 -0.000 0.000 0.301 304 G C -0.382 174.441 174.900 -0.128 0.000 1.154 304 G CA -0.308 44.773 45.100 -0.032 0.000 0.852 304 G HN 0.424 nan 8.290 nan 0.000 0.511 305 T N -1.042 113.323 114.554 -0.315 0.000 2.906 305 T HA 0.412 4.762 4.350 -0.000 0.000 0.295 305 T C 1.004 175.488 174.700 -0.360 0.000 1.075 305 T CA -0.931 60.929 62.100 -0.399 0.000 1.005 305 T CB 2.171 70.684 68.868 -0.591 0.000 1.136 305 T HN 0.223 nan 8.240 nan 0.000 0.498 306 K N 1.096 121.317 120.400 -0.297 0.000 2.089 306 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 306 K C 1.193 177.662 176.600 -0.218 0.000 1.048 306 K CA 2.268 58.421 56.287 -0.225 0.000 0.926 306 K CB -0.520 31.877 32.500 -0.171 0.000 0.714 306 K HN 0.920 nan 8.250 nan 0.000 0.448 307 D N -1.991 118.263 120.400 -0.245 0.000 2.424 307 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 307 D C 0.964 177.136 176.300 -0.213 0.000 1.150 307 D CA 0.484 54.364 54.000 -0.200 0.000 0.831 307 D CB 0.140 40.837 40.800 -0.173 0.000 0.981 307 D HN 0.211 nan 8.370 nan 0.000 0.500 308 G N 0.203 108.829 108.800 -0.290 0.000 2.196 308 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.268 308 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.268 308 G C 0.288 175.082 174.900 -0.178 0.000 0.975 308 G CA 0.580 45.520 45.100 -0.265 0.000 0.648 308 G HN 0.488 nan 8.290 nan 0.000 0.538 309 K N 0.750 120.949 120.400 -0.335 0.000 2.118 309 K HA 0.523 4.843 4.320 -0.000 0.000 0.254 309 K C -2.449 173.779 176.600 -0.621 0.000 0.961 309 K CA -2.097 53.874 56.287 -0.527 0.000 0.876 309 K CB 1.829 34.020 32.500 -0.516 0.000 1.077 309 K HN 0.004 nan 8.250 nan 0.000 0.440 310 P HA 0.097 nan 4.420 nan 0.000 0.277 310 P C -1.258 175.685 177.300 -0.595 0.000 1.271 310 P CA -0.243 62.459 63.100 -0.662 0.000 0.795 310 P CB 0.358 31.505 31.700 -0.923 0.000 1.101 311 Y N 0.260 120.499 120.300 -0.102 0.000 2.402 311 Y HA 0.484 5.034 4.550 -0.000 0.000 0.332 311 Y C 0.102 176.073 175.900 0.118 0.000 0.960 311 Y CA -0.212 57.915 58.100 0.046 0.000 1.228 311 Y CB 0.491 39.040 38.460 0.147 0.000 1.120 311 Y HN 0.069 nan 8.280 nan 0.000 0.491 312 I N 3.679 124.386 120.570 0.228 0.000 2.521 312 I HA 0.742 4.912 4.170 -0.000 0.000 0.277 312 I C 0.249 176.522 176.117 0.260 0.000 1.054 312 I CA -0.356 61.062 61.300 0.197 0.000 1.117 312 I CB 1.298 39.287 38.000 -0.018 0.000 1.217 312 I HN 0.722 nan 8.210 nan 0.000 0.469 313 G N 4.445 113.419 108.800 0.291 0.000 2.322 313 G HA2 0.355 4.315 3.960 -0.000 0.000 0.295 313 G HA3 0.355 4.315 3.960 -0.000 0.000 0.295 313 G C -1.358 173.704 174.900 0.270 0.000 1.369 313 G CA -1.111 44.138 45.100 0.249 0.000 0.821 313 G HN 0.388 nan 8.290 nan 0.000 0.536 314 R N 0.005 120.635 120.500 0.216 0.000 2.679 314 R HA 0.296 4.636 4.340 -0.000 0.000 0.269 314 R C 0.168 176.660 176.300 0.320 0.000 1.076 314 R CA -0.734 55.497 56.100 0.218 0.000 1.160 314 R CB 0.427 30.828 30.300 0.169 0.000 1.054 314 R HN 0.598 nan 8.270 nan 0.000 0.507 315 H N 2.883 122.093 119.070 0.233 0.000 2.848 315 H HA 0.036 4.592 4.556 -0.000 0.000 0.341 315 H C -1.788 173.649 175.328 0.181 0.000 1.060 315 H CA -2.044 54.185 56.048 0.302 0.000 1.444 315 H CB 1.264 31.177 29.762 0.252 0.000 1.446 315 H HN 0.331 nan 8.280 nan 0.000 0.583 316 P HA -0.151 nan 4.420 nan 0.000 0.214 316 P C 0.558 178.044 177.300 0.310 0.000 1.163 316 P CA 1.482 64.759 63.100 0.295 0.000 0.889 316 P CB 0.395 32.201 31.700 0.177 0.000 0.790 317 E N -1.339 119.115 120.200 0.423 0.000 2.445 317 E HA 0.073 4.423 4.350 -0.000 0.000 0.189 317 E C -0.349 176.217 176.600 -0.057 0.000 1.069 317 E CA 0.349 56.820 56.400 0.118 0.000 0.871 317 E CB -0.410 29.342 29.700 0.086 0.000 0.991 317 E HN 0.099 nan 8.360 nan 0.000 0.481 318 D N -1.288 119.090 120.400 -0.036 0.000 2.296 318 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 318 D C 0.215 176.548 176.300 0.055 0.000 1.324 318 D CA 0.017 53.977 54.000 -0.067 0.000 0.940 318 D CB 0.195 40.850 40.800 -0.241 0.000 1.492 318 D HN -0.068 nan 8.370 nan 0.000 0.531 319 S N 2.557 118.309 115.700 0.085 0.000 2.595 319 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 319 S C 1.473 176.164 174.600 0.152 0.000 0.974 319 S CA 0.320 58.593 58.200 0.123 0.000 0.942 319 S CB -0.032 63.238 63.200 0.116 0.000 0.766 319 S HN 0.459 nan 8.310 nan 0.000 0.536 320 R N 0.250 120.818 120.500 0.114 0.000 2.200 320 R HA 0.333 4.673 4.340 -0.000 0.000 0.208 320 R C 0.129 176.509 176.300 0.134 0.000 1.033 320 R CA 0.524 56.714 56.100 0.150 0.000 1.000 320 R CB -0.123 30.173 30.300 -0.008 0.000 0.906 320 R HN 0.465 nan 8.270 nan 0.000 0.462 321 I N 1.691 122.284 120.570 0.038 0.000 2.377 321 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 321 I C -0.693 175.327 176.117 -0.160 0.000 0.987 321 I CA -0.774 60.467 61.300 -0.099 0.000 1.185 321 I CB 1.430 39.369 38.000 -0.101 0.000 1.341 321 I HN -0.151 nan 8.210 nan 0.000 0.455 322 L N 5.869 126.883 121.223 -0.348 0.000 2.283 322 L HA 0.644 4.983 4.340 -0.000 0.000 0.259 322 L C -1.042 175.464 176.870 -0.606 0.000 1.027 322 L CA -0.367 54.309 54.840 -0.274 0.000 0.828 322 L CB 1.677 43.690 42.059 -0.076 0.000 1.380 322 L HN 0.284 nan 8.230 nan 0.000 0.425 323 F N 0.012 119.982 119.950 0.034 0.000 2.578 323 F HA 0.749 5.276 4.527 -0.000 0.000 0.311 323 F C -0.136 175.769 175.800 0.175 0.000 1.094 323 F CA -0.711 57.325 58.000 0.060 0.000 0.923 323 F CB 2.273 41.319 39.000 0.077 0.000 1.230 323 F HN 0.357 nan 8.300 nan 0.000 0.450 324 A N 2.191 125.246 122.820 0.392 0.000 3.300 324 A HA 0.830 5.150 4.320 -0.000 0.000 0.300 324 A C -1.105 176.759 177.584 0.467 0.000 1.099 324 A CA -0.137 52.127 52.037 0.379 0.000 0.846 324 A CB 0.124 19.278 19.000 0.258 0.000 1.255 324 A HN 1.042 nan 8.150 nan 0.000 0.519 325 A N -0.492 122.642 122.820 0.525 0.000 2.539 325 A HA 0.872 5.192 4.320 -0.000 0.000 0.296 325 A C 0.622 178.532 177.584 0.543 0.000 1.073 325 A CA -0.139 52.202 52.037 0.506 0.000 0.700 325 A CB 1.006 20.224 19.000 0.363 0.000 1.296 325 A HN 2.288 nan 8.150 nan 0.000 0.405 326 G N 0.180 109.282 108.800 0.505 0.000 2.215 326 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.198 326 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.198 326 G C -0.040 174.947 174.900 0.146 0.000 1.047 326 G CA 0.490 45.841 45.100 0.417 0.000 0.747 326 G HN 1.159 nan 8.290 nan 0.000 0.495 327 H N -0.981 118.194 119.070 0.175 0.000 2.566 327 H HA 0.369 4.925 4.556 -0.000 0.000 0.280 327 H C 1.685 177.161 175.328 0.245 0.000 1.042 327 H CA 0.289 56.441 56.048 0.174 0.000 1.168 327 H CB -0.294 29.547 29.762 0.132 0.000 1.340 327 H HN 0.549 nan 8.280 nan 0.000 0.597 328 F N 1.438 121.471 119.950 0.138 0.000 2.703 328 F HA -0.548 3.978 4.527 -0.000 0.000 0.237 328 F C 1.644 177.497 175.800 0.088 0.000 1.387 328 F CA 2.465 60.516 58.000 0.084 0.000 1.850 328 F CB -0.381 38.654 39.000 0.058 0.000 0.553 328 F HN 0.220 nan 8.300 nan 0.000 0.364 329 R N -0.147 120.246 120.500 -0.179 0.000 2.334 329 R HA 0.164 4.504 4.340 -0.000 0.000 0.216 329 R C 0.297 176.577 176.300 -0.033 0.000 0.905 329 R CA 0.806 56.746 56.100 -0.266 0.000 1.064 329 R CB -0.152 29.965 30.300 -0.305 0.000 1.046 329 R HN 0.503 nan 8.270 nan 0.000 0.508 330 N N -0.849 117.908 118.700 0.095 0.000 2.291 330 N HA 0.082 4.822 4.740 -0.000 0.000 0.244 330 N C 1.000 176.592 175.510 0.137 0.000 1.216 330 N CA -0.053 53.053 53.050 0.093 0.000 0.879 330 N CB 1.360 39.898 38.487 0.085 0.000 1.167 330 N HN 0.090 nan 8.380 nan 0.000 0.515 331 G N 1.246 110.130 108.800 0.139 0.000 2.469 331 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 331 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 331 G C 1.296 176.202 174.900 0.011 0.000 1.150 331 G CA 0.785 45.919 45.100 0.057 0.000 0.763 331 G HN 0.159 nan 8.290 nan 0.000 0.561 332 I N 0.698 121.289 120.570 0.036 0.000 2.163 332 I HA -0.063 4.106 4.170 -0.000 0.000 0.240 332 I C 2.660 178.857 176.117 0.133 0.000 1.081 332 I CA 0.677 62.018 61.300 0.068 0.000 1.353 332 I CB -1.433 36.585 38.000 0.028 0.000 1.054 332 I HN 0.213 nan 8.210 nan 0.000 0.407 333 L N 1.158 122.418 121.223 0.061 0.000 2.012 333 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 333 L C 2.078 179.027 176.870 0.132 0.000 1.073 333 L CA 1.930 56.812 54.840 0.070 0.000 0.748 333 L CB -0.657 41.382 42.059 -0.032 0.000 0.891 333 L HN 0.151 nan 8.230 nan 0.000 0.431 334 L N -0.412 120.855 121.223 0.075 0.000 2.599 334 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 334 L C 2.425 179.298 176.870 0.005 0.000 1.141 334 L CA 0.315 55.171 54.840 0.027 0.000 0.877 334 L CB -0.892 41.308 42.059 0.235 0.000 1.009 334 L HN 0.399 nan 8.230 nan 0.000 0.447 335 A N 1.488 124.318 122.820 0.017 0.000 1.845 335 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 335 A C -0.034 177.545 177.584 -0.008 0.000 1.195 335 A CA 1.446 53.466 52.037 -0.029 0.000 0.616 335 A CB -1.664 17.343 19.000 0.012 0.000 0.832 335 A HN 0.244 nan 8.150 nan 0.000 0.443 336 P HA -0.196 nan 4.420 nan 0.000 0.216 336 P C 1.637 178.887 177.300 -0.082 0.000 1.154 336 P CA 2.272 65.379 63.100 0.012 0.000 0.865 336 P CB -0.098 31.433 31.700 -0.282 0.000 0.789 337 A N -1.750 120.929 122.820 -0.235 0.000 1.970 337 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 337 A C 2.191 179.831 177.584 0.094 0.000 1.170 337 A CA 1.839 53.699 52.037 -0.296 0.000 0.645 337 A CB -1.596 16.828 19.000 -0.960 0.000 0.816 337 A HN 0.132 nan 8.150 nan 0.000 0.447 338 T N -0.342 114.316 114.554 0.174 0.000 2.812 338 T HA 0.020 4.370 4.350 -0.000 0.000 0.264 338 T C 1.976 176.799 174.700 0.205 0.000 1.042 338 T CA 1.275 63.574 62.100 0.333 0.000 1.140 338 T CB -0.453 68.599 68.868 0.306 0.000 0.870 338 T HN 0.541 nan 8.240 nan 0.000 0.445 339 G N 1.376 110.269 108.800 0.155 0.000 2.453 339 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.215 339 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.215 339 G C 1.872 176.844 174.900 0.120 0.000 1.201 339 G CA 0.952 46.195 45.100 0.238 0.000 0.784 339 G HN 0.548 nan 8.290 nan 0.000 0.545 340 A N 0.312 123.006 122.820 -0.209 0.000 1.917 340 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 340 A C 2.398 179.983 177.584 0.002 0.000 1.182 340 A CA 1.913 53.758 52.037 -0.319 0.000 0.633 340 A CB -0.486 18.287 19.000 -0.379 0.000 0.819 340 A HN 0.502 nan 8.150 nan 0.000 0.448 341 L N -0.510 120.803 121.223 0.150 0.000 2.093 341 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 341 L C 2.077 179.038 176.870 0.153 0.000 1.085 341 L CA 1.549 56.527 54.840 0.231 0.000 0.755 341 L CB -0.263 42.020 42.059 0.373 0.000 0.904 341 L HN 0.339 nan 8.230 nan 0.000 0.435 342 I N -1.284 119.363 120.570 0.129 0.000 2.353 342 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 342 I C 2.565 178.703 176.117 0.034 0.000 1.119 342 I CA 1.361 62.711 61.300 0.083 0.000 1.417 342 I CB -1.146 36.901 38.000 0.079 0.000 1.078 342 I HN 0.317 nan 8.210 nan 0.000 0.421 343 S N 0.428 116.155 115.700 0.045 0.000 2.423 343 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 343 S C 1.446 176.050 174.600 0.006 0.000 1.014 343 S CA 1.290 59.504 58.200 0.024 0.000 0.965 343 S CB -0.094 63.149 63.200 0.072 0.000 0.785 343 S HN 0.351 nan 8.310 nan 0.000 0.495 344 D N 0.700 121.115 120.400 0.025 0.000 2.289 344 D HA 0.137 4.777 4.640 -0.000 0.000 0.207 344 D C 1.670 177.986 176.300 0.026 0.000 0.966 344 D CA 0.431 54.450 54.000 0.030 0.000 0.868 344 D CB 0.001 40.836 40.800 0.059 0.000 0.943 344 D HN 0.357 nan 8.370 nan 0.000 0.514 345 L N -0.092 121.146 121.223 0.024 0.000 2.209 345 L HA 0.074 4.414 4.340 -0.000 0.000 0.207 345 L C 2.071 178.911 176.870 -0.051 0.000 1.094 345 L CA 0.416 55.266 54.840 0.016 0.000 0.790 345 L CB 0.034 42.119 42.059 0.043 0.000 0.932 345 L HN 0.040 nan 8.230 nan 0.000 0.447 346 I N -0.593 119.903 120.570 -0.122 0.000 2.193 346 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 346 I C 2.060 178.081 176.117 -0.160 0.000 1.084 346 I CA 0.967 62.081 61.300 -0.309 0.000 1.365 346 I CB -0.087 37.694 38.000 -0.366 0.000 1.064 346 I HN 0.227 nan 8.210 nan 0.000 0.410 347 M N 0.552 120.112 119.600 -0.068 0.000 2.748 347 M HA -0.041 4.439 4.480 -0.000 0.000 0.241 347 M C 0.118 176.423 176.300 0.009 0.000 1.080 347 M CA 0.639 55.933 55.300 -0.011 0.000 1.068 347 M CB -1.889 30.712 32.600 0.002 0.000 1.536 347 M HN 0.228 nan 8.290 nan 0.000 0.540 348 N N 1.068 119.770 118.700 0.004 0.000 2.710 348 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 348 N C -0.363 175.162 175.510 0.025 0.000 1.059 348 N CA 0.853 53.917 53.050 0.024 0.000 0.720 348 N CB -0.853 37.658 38.487 0.040 0.000 0.983 348 N HN 0.486 nan 8.380 nan 0.000 0.544 349 K N 0.650 121.064 120.400 0.022 0.000 2.318 349 K HA 0.195 4.515 4.320 -0.000 0.000 0.243 349 K C 0.583 177.196 176.600 0.022 0.000 1.047 349 K CA -0.538 55.762 56.287 0.021 0.000 0.937 349 K CB 0.477 32.990 32.500 0.022 0.000 1.225 349 K HN 0.348 nan 8.250 nan 0.000 0.506 350 E N 0.275 120.483 120.200 0.014 0.000 2.259 350 E HA 0.317 4.667 4.350 -0.000 0.000 0.281 350 E C -0.582 176.021 176.600 0.004 0.000 1.027 350 E CA -0.886 55.516 56.400 0.003 0.000 0.838 350 E CB 1.147 30.840 29.700 -0.012 0.000 1.066 350 E HN 0.310 nan 8.360 nan 0.000 0.401 351 V N 0.187 120.103 119.914 0.003 0.000 2.914 351 V HA 0.399 4.519 4.120 -0.000 0.000 0.314 351 V C -0.073 175.979 176.094 -0.069 0.000 1.084 351 V CA -1.383 60.924 62.300 0.011 0.000 0.963 351 V CB 1.856 33.734 31.823 0.092 0.000 1.025 351 V HN 0.829 nan 8.190 nan 0.000 0.432 352 N N 2.929 121.520 118.700 -0.181 0.000 2.332 352 N HA -0.050 4.690 4.740 -0.000 0.000 0.274 352 N C 0.972 176.338 175.510 -0.240 0.000 1.351 352 N CA 0.363 53.153 53.050 -0.434 0.000 0.875 352 N CB 1.124 38.891 38.487 -1.200 0.000 1.140 352 N HN 0.797 nan 8.380 nan 0.000 0.489 353 Q N 2.436 122.120 119.800 -0.193 0.000 2.226 353 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 353 Q C 0.732 176.686 176.000 -0.077 0.000 0.975 353 Q CA 1.170 56.915 55.803 -0.097 0.000 0.866 353 Q CB 0.083 28.765 28.738 -0.092 0.000 0.915 353 Q HN 0.655 nan 8.270 nan 0.000 0.440 354 D N -0.712 119.587 120.400 -0.168 0.000 2.097 354 D HA -0.149 4.490 4.640 -0.000 0.000 0.197 354 D C 1.777 178.066 176.300 -0.018 0.000 0.984 354 D CA 0.747 54.694 54.000 -0.088 0.000 0.826 354 D CB -0.146 40.577 40.800 -0.129 0.000 0.973 354 D HN 0.312 nan 8.370 nan 0.000 0.460 355 W N 1.158 122.351 121.300 -0.179 0.000 2.354 355 W HA -0.055 4.605 4.660 -0.000 0.000 0.315 355 W C 2.306 178.568 176.519 -0.428 0.000 1.206 355 W CA -0.172 56.924 57.345 -0.414 0.000 1.290 355 W CB -1.514 27.863 29.460 -0.138 0.000 1.152 355 W HN 0.014 nan 8.180 nan 0.000 0.489 356 L N 0.247 121.530 121.223 0.100 0.000 2.081 356 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 356 L C 2.618 179.506 176.870 0.031 0.000 1.080 356 L CA 2.334 57.229 54.840 0.092 0.000 0.754 356 L CB -1.324 40.795 42.059 0.101 0.000 0.893 356 L HN 0.160 nan 8.230 nan 0.000 0.433 357 H N -1.059 117.959 119.070 -0.086 0.000 2.448 357 H HA 0.050 4.606 4.556 -0.000 0.000 0.292 357 H C 1.891 177.123 175.328 -0.160 0.000 1.035 357 H CA 0.954 56.950 56.048 -0.087 0.000 1.349 357 H CB 0.408 30.124 29.762 -0.076 0.000 1.425 357 H HN 0.443 nan 8.280 nan 0.000 0.539 358 A N 0.576 123.153 122.820 -0.404 0.000 1.930 358 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 358 A C 1.316 178.537 177.584 -0.606 0.000 1.175 358 A CA 1.055 52.721 52.037 -0.620 0.000 0.627 358 A CB -0.645 17.823 19.000 -0.886 0.000 0.815 358 A HN 0.339 nan 8.150 nan 0.000 0.443 359 F N 0.462 120.293 119.950 -0.198 0.000 2.664 359 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 359 F C 1.025 176.796 175.800 -0.047 0.000 1.092 359 F CA -0.867 57.017 58.000 -0.193 0.000 1.305 359 F CB -0.481 38.376 39.000 -0.238 0.000 1.054 359 F HN 0.211 nan 8.300 nan 0.000 0.565 360 R N -0.017 120.506 120.500 0.038 0.000 2.678 360 R HA -0.016 4.324 4.340 -0.000 0.000 0.264 360 R C 0.694 177.069 176.300 0.125 0.000 0.995 360 R CA -0.048 56.091 56.100 0.066 0.000 1.098 360 R CB 0.297 30.574 30.300 -0.038 0.000 0.949 360 R HN 0.048 nan 8.270 nan 0.000 0.422 361 I N 1.014 121.645 120.570 0.103 0.000 2.394 361 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 361 I C 0.447 176.467 176.117 -0.161 0.000 1.136 361 I CA 1.396 62.670 61.300 -0.043 0.000 1.425 361 I CB -0.607 37.370 38.000 -0.038 0.000 1.079 361 I HN 0.741 nan 8.210 nan 0.000 0.425 362 D N 2.317 122.674 120.400 -0.073 0.000 2.479 362 D HA 0.197 4.837 4.640 -0.000 0.000 0.218 362 D C 0.066 176.330 176.300 -0.060 0.000 1.131 362 D CA -0.224 53.727 54.000 -0.082 0.000 0.916 362 D CB 0.355 41.132 40.800 -0.038 0.000 1.022 362 D HN 0.145 nan 8.370 nan 0.000 0.515 363 R N 1.169 121.631 120.500 -0.063 0.000 2.732 363 R HA 0.360 4.700 4.340 -0.000 0.000 0.278 363 R C 0.560 176.827 176.300 -0.055 0.000 0.976 363 R CA -0.954 55.114 56.100 -0.053 0.000 0.963 363 R CB 2.502 32.786 30.300 -0.026 0.000 1.150 363 R HN 0.300 nan 8.270 nan 0.000 0.478 364 K N 0.000 120.371 120.400 -0.048 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 364 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543