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 2o56_1_E DATA FIRST_RESID 1 DATA SEQUENCE LMKITSVDII DVANDFXXXX XKWRPVVVKI NTDEGISGFG EVGLAYGVGA DATA SEQUENCE SAGIGMAKDL SAIIIGMDPM NNEAIWEKML KKTFWGQGGG GIFSAAMSGI DATA SEQUENCE DIALWDIKGK AWGVPLYKML GGKSREKIRT YASQLQFGWG DGSDKDMLTE DATA SEQUENCE PEQYAQAALT AVSEGYDAIK VDTVAMDRHG NWNQQNLNGP LTDKILRLGY DATA SEQUENCE DRMAAIRDAV GPDVDIIAEM HAFTDTTSAI QFGRMIEELG IFYYEEPVMP DATA SEQUENCE LNPAQMKQVA DKVNIPLAAG ERIYWRWGYR PFLENGSLSV IQPDICTCGG DATA SEQUENCE ITEVKKICDM AHVYDKTVQI HVCGGPISTA VALHMETAIP NFVIHELHRY DATA SEQUENCE ALLEPNTQTC KYNYLPKNGM YEVPELPGIG QELTEETMKK SPTITVK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.063 42.059 0.006 0.000 0.961 2 M N -0.040 119.558 119.600 -0.004 0.000 2.163 2 M HA 0.666 5.146 4.480 -0.000 0.000 0.305 2 M C -0.447 175.841 176.300 -0.019 0.000 1.166 2 M CA -0.017 55.275 55.300 -0.013 0.000 1.132 2 M CB 0.667 33.254 32.600 -0.022 0.000 1.413 2 M HN 0.638 nan 8.290 nan 0.000 0.478 3 K N 0.986 121.373 120.400 -0.022 0.000 2.501 3 K HA 0.553 4.872 4.320 -0.000 0.000 0.252 3 K C -1.529 175.053 176.600 -0.028 0.000 0.934 3 K CA -0.549 55.724 56.287 -0.023 0.000 0.797 3 K CB 2.533 35.023 32.500 -0.017 0.000 1.270 3 K HN 0.655 nan 8.250 nan 0.000 0.431 4 I N 2.739 123.289 120.570 -0.033 0.000 2.533 4 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 4 I C 1.501 177.599 176.117 -0.031 0.000 1.109 4 I CA 0.422 61.700 61.300 -0.037 0.000 1.412 4 I CB 0.988 38.963 38.000 -0.040 0.000 1.396 4 I HN 0.831 nan 8.210 nan 0.000 0.543 5 T N 0.226 114.761 114.554 -0.033 0.000 3.038 5 T HA 0.152 4.502 4.350 -0.000 0.000 0.244 5 T C 0.588 175.270 174.700 -0.030 0.000 1.016 5 T CA 0.276 62.359 62.100 -0.027 0.000 1.098 5 T CB 0.232 69.086 68.868 -0.023 0.000 0.954 5 T HN 0.638 nan 8.240 nan 0.000 0.469 6 S N -0.203 115.474 115.700 -0.038 0.000 2.607 6 S HA 0.735 5.205 4.470 -0.000 0.000 0.273 6 S C -1.623 172.944 174.600 -0.055 0.000 1.148 6 S CA -0.809 57.367 58.200 -0.042 0.000 0.833 6 S CB 2.151 65.328 63.200 -0.038 0.000 1.130 6 S HN 0.215 nan 8.310 nan 0.000 0.470 7 V N 1.785 121.665 119.914 -0.056 0.000 2.638 7 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 7 V C -1.344 174.710 176.094 -0.067 0.000 1.052 7 V CA -0.722 61.536 62.300 -0.070 0.000 0.885 7 V CB 1.873 33.658 31.823 -0.064 0.000 0.999 7 V HN 0.970 nan 8.190 nan 0.000 0.424 8 D N 4.452 124.802 120.400 -0.083 0.000 2.198 8 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 8 D C -0.675 175.587 176.300 -0.063 0.000 1.079 8 D CA -0.142 53.817 54.000 -0.068 0.000 0.854 8 D CB 2.744 43.501 40.800 -0.072 0.000 1.148 8 D HN 0.261 nan 8.370 nan 0.000 0.456 9 I N 2.602 123.146 120.570 -0.044 0.000 2.354 9 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 9 I C 0.006 176.110 176.117 -0.022 0.000 1.007 9 I CA -0.332 60.946 61.300 -0.037 0.000 1.167 9 I CB 1.210 39.186 38.000 -0.041 0.000 1.320 9 I HN 0.141 nan 8.210 nan 0.000 0.458 10 I N 5.015 125.580 120.570 -0.009 0.000 2.362 10 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 10 I C -0.402 175.720 176.117 0.009 0.000 0.994 10 I CA -0.555 60.751 61.300 0.009 0.000 1.158 10 I CB 1.535 39.557 38.000 0.037 0.000 1.315 10 I HN 0.447 nan 8.210 nan 0.000 0.451 11 D N 6.978 127.380 120.400 0.004 0.000 2.468 11 D HA 0.160 4.800 4.640 -0.000 0.000 0.218 11 D C -0.374 175.935 176.300 0.015 0.000 1.155 11 D CA -0.296 53.702 54.000 -0.003 0.000 0.924 11 D CB 0.820 41.614 40.800 -0.010 0.000 1.029 11 D HN 0.090 nan 8.370 nan 0.000 0.515 12 V N 3.460 123.389 119.914 0.024 0.000 2.450 12 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 12 V C 1.051 177.186 176.094 0.069 0.000 1.019 12 V CA -0.530 61.804 62.300 0.057 0.000 1.062 12 V CB 0.064 31.936 31.823 0.081 0.000 0.979 12 V HN 0.677 nan 8.190 nan 0.000 0.477 13 A N 7.049 129.907 122.820 0.063 0.000 2.492 13 A HA 0.473 4.793 4.320 -0.000 0.000 0.254 13 A C 0.487 178.119 177.584 0.079 0.000 1.091 13 A CA -0.246 51.828 52.037 0.062 0.000 0.768 13 A CB -0.140 18.884 19.000 0.040 0.000 1.028 13 A HN 1.005 nan 8.150 nan 0.000 0.498 14 N N 1.217 119.976 118.700 0.099 0.000 2.610 14 N HA 0.240 4.980 4.740 -0.000 0.000 0.264 14 N C -1.282 174.250 175.510 0.037 0.000 1.348 14 N CA -0.714 52.391 53.050 0.092 0.000 0.819 14 N CB 1.213 39.846 38.487 0.243 0.000 1.521 14 N HN 0.260 nan 8.380 nan 0.000 0.497 15 D N -0.324 120.015 120.400 -0.103 0.000 2.339 15 D HA 0.215 4.855 4.640 -0.000 0.000 0.217 15 D C 0.161 176.392 176.300 -0.116 0.000 1.050 15 D CA 0.157 54.080 54.000 -0.130 0.000 0.856 15 D CB -0.071 40.617 40.800 -0.185 0.000 0.922 15 D HN 0.279 nan 8.370 nan 0.000 0.518 23 W N 2.412 123.696 121.300 -0.025 0.000 2.687 23 W HA 0.455 5.115 4.660 -0.000 0.000 0.328 23 W C -1.214 175.314 176.519 0.016 0.000 1.012 23 W CA -0.254 57.069 57.345 -0.037 0.000 1.262 23 W CB 1.217 30.628 29.460 -0.080 0.000 1.331 23 W HN 0.390 nan 8.180 nan 0.000 0.433 24 R N 6.110 126.348 120.500 -0.438 0.000 2.629 24 R HA 0.222 4.562 4.340 -0.000 0.000 0.277 24 R C -2.369 173.669 176.300 -0.436 0.000 1.637 24 R CA -1.485 54.421 56.100 -0.323 0.000 1.663 24 R CB 1.450 31.649 30.300 -0.167 0.000 1.228 24 R HN 0.103 nan 8.270 nan 0.000 0.632 25 P HA 0.058 nan 4.420 nan 0.000 0.271 25 P C -0.462 176.763 177.300 -0.125 0.000 1.216 25 P CA -0.020 62.895 63.100 -0.308 0.000 0.776 25 P CB 1.550 33.162 31.700 -0.147 0.000 0.881 26 V N 3.791 123.655 119.914 -0.082 0.000 2.638 26 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 26 V C 0.094 176.194 176.094 0.010 0.000 1.052 26 V CA -0.728 61.550 62.300 -0.037 0.000 0.885 26 V CB 2.519 34.306 31.823 -0.060 0.000 0.999 26 V HN 0.279 nan 8.190 nan 0.000 0.424 27 V N 4.902 124.839 119.914 0.037 0.000 2.628 27 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 27 V C -0.414 175.699 176.094 0.032 0.000 1.045 27 V CA -0.644 61.702 62.300 0.077 0.000 0.905 27 V CB 2.388 34.305 31.823 0.156 0.000 0.997 27 V HN 0.605 nan 8.190 nan 0.000 0.436 28 V N 4.521 124.449 119.914 0.024 0.000 2.370 28 V HA 0.447 4.566 4.120 -0.000 0.000 0.279 28 V C -0.026 176.002 176.094 -0.109 0.000 1.029 28 V CA -0.688 61.592 62.300 -0.032 0.000 0.870 28 V CB 1.461 33.273 31.823 -0.018 0.000 0.984 28 V HN 0.818 nan 8.190 nan 0.000 0.451 29 K N 5.714 125.996 120.400 -0.197 0.000 2.425 29 K HA 0.588 4.908 4.320 -0.000 0.000 0.259 29 K C -1.086 175.354 176.600 -0.266 0.000 0.978 29 K CA -0.497 55.547 56.287 -0.403 0.000 0.883 29 K CB 0.949 33.137 32.500 -0.520 0.000 1.110 29 K HN 0.635 nan 8.250 nan 0.000 0.436 30 I N 4.218 124.648 120.570 -0.233 0.000 2.331 30 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 30 I C -0.276 175.763 176.117 -0.131 0.000 0.998 30 I CA -0.860 60.356 61.300 -0.140 0.000 1.267 30 I CB 1.246 39.192 38.000 -0.091 0.000 1.386 30 I HN 0.543 nan 8.210 nan 0.000 0.476 31 N N 4.492 123.132 118.700 -0.099 0.000 2.361 31 N HA 0.474 5.214 4.740 -0.000 0.000 0.302 31 N C -0.418 175.061 175.510 -0.053 0.000 1.074 31 N CA -0.432 52.572 53.050 -0.076 0.000 0.850 31 N CB 2.275 40.722 38.487 -0.068 0.000 1.228 31 N HN 0.592 nan 8.380 nan 0.000 0.491 32 T N -3.008 111.522 114.554 -0.040 0.000 2.942 32 T HA 0.234 4.584 4.350 -0.000 0.000 0.289 32 T C 0.702 175.390 174.700 -0.021 0.000 1.044 32 T CA -0.765 61.316 62.100 -0.032 0.000 1.023 32 T CB 1.380 70.228 68.868 -0.033 0.000 1.123 32 T HN 0.421 nan 8.240 nan 0.000 0.512 33 D N -0.155 120.234 120.400 -0.017 0.000 2.350 33 D HA -0.111 4.529 4.640 -0.000 0.000 0.216 33 D C 1.028 177.325 176.300 -0.005 0.000 0.968 33 D CA 0.769 54.763 54.000 -0.010 0.000 0.894 33 D CB -0.196 40.599 40.800 -0.009 0.000 0.909 33 D HN 0.811 nan 8.370 nan 0.000 0.520 34 E N -0.501 119.696 120.200 -0.005 0.000 2.474 34 E HA 0.218 4.568 4.350 -0.000 0.000 0.195 34 E C 1.114 177.717 176.600 0.006 0.000 1.039 34 E CA 0.259 56.660 56.400 0.002 0.000 0.881 34 E CB 0.205 29.906 29.700 0.003 0.000 0.970 34 E HN 0.434 nan 8.360 nan 0.000 0.486 35 G N 2.112 110.914 108.800 0.003 0.000 2.153 35 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 35 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 35 G C 0.214 175.124 174.900 0.018 0.000 0.994 35 G CA 0.090 45.196 45.100 0.010 0.000 0.698 35 G HN 0.231 nan 8.290 nan 0.000 0.521 36 I N 1.559 122.134 120.570 0.009 0.000 2.371 36 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 36 I C 0.446 176.564 176.117 0.002 0.000 1.028 36 I CA -0.147 61.162 61.300 0.014 0.000 1.345 36 I CB 1.533 39.531 38.000 -0.002 0.000 1.407 36 I HN 0.061 nan 8.210 nan 0.000 0.501 37 S N 3.778 119.494 115.700 0.027 0.000 2.472 37 S HA 0.684 5.154 4.470 -0.000 0.000 0.303 37 S C 0.110 174.721 174.600 0.019 0.000 1.099 37 S CA -0.698 57.488 58.200 -0.023 0.000 1.077 37 S CB 1.867 65.032 63.200 -0.059 0.000 1.031 37 S HN 0.790 nan 8.310 nan 0.000 0.487 38 G N 1.268 110.029 108.800 -0.065 0.000 2.388 38 G HA2 0.688 4.648 3.960 -0.000 0.000 0.330 38 G HA3 0.688 4.648 3.960 -0.000 0.000 0.330 38 G C -1.272 173.571 174.900 -0.095 0.000 1.142 38 G CA -0.541 44.576 45.100 0.027 0.000 0.908 38 G HN 0.524 nan 8.290 nan 0.000 0.473 39 F N 0.630 120.616 119.950 0.060 0.000 2.458 39 F HA 0.661 5.187 4.527 -0.000 0.000 0.336 39 F C 0.844 176.693 175.800 0.082 0.000 1.114 39 F CA -0.321 57.721 58.000 0.071 0.000 0.987 39 F CB 2.703 41.755 39.000 0.087 0.000 1.130 39 F HN 0.658 nan 8.300 nan 0.000 0.458 40 G N 1.702 110.623 108.800 0.203 0.000 2.605 40 G HA2 0.571 4.531 3.960 -0.000 0.000 0.296 40 G HA3 0.571 4.531 3.960 -0.000 0.000 0.296 40 G C -2.094 172.898 174.900 0.153 0.000 1.304 40 G CA -0.619 44.581 45.100 0.166 0.000 0.941 40 G HN 0.557 nan 8.290 nan 0.000 0.475 41 E N -0.190 120.092 120.200 0.137 0.000 2.238 41 E HA 0.547 4.896 4.350 -0.000 0.000 0.267 41 E C -1.110 175.539 176.600 0.082 0.000 0.887 41 E CA -0.670 55.797 56.400 0.112 0.000 0.769 41 E CB 2.386 32.165 29.700 0.131 0.000 1.187 41 E HN 0.214 nan 8.360 nan 0.000 0.416 42 V N 3.328 123.265 119.914 0.039 0.000 2.383 42 V HA 0.406 4.525 4.120 -0.000 0.000 0.275 42 V C 0.674 176.760 176.094 -0.013 0.000 1.036 42 V CA -0.262 62.044 62.300 0.010 0.000 0.889 42 V CB 1.371 33.177 31.823 -0.028 0.000 0.985 42 V HN 0.819 nan 8.190 nan 0.000 0.459 43 G N 5.117 113.924 108.800 0.011 0.000 3.714 43 G HA2 0.491 4.451 3.960 -0.000 0.000 0.276 43 G HA3 0.491 4.451 3.960 -0.000 0.000 0.276 43 G C -0.029 174.818 174.900 -0.089 0.000 1.058 43 G CA -0.122 44.991 45.100 0.021 0.000 1.700 43 G HN 0.679 nan 8.290 nan 0.000 0.605 44 L N 0.936 122.042 121.223 -0.195 0.000 3.291 44 L HA 0.252 4.592 4.340 -0.000 0.000 0.307 44 L C 1.864 178.485 176.870 -0.415 0.000 1.303 44 L CA -0.384 54.259 54.840 -0.329 0.000 0.949 44 L CB 0.995 42.922 42.059 -0.220 0.000 1.375 44 L HN 0.363 nan 8.230 nan 0.000 0.596 45 A N -0.006 122.536 122.820 -0.462 0.000 2.067 45 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 45 A C 0.676 178.022 177.584 -0.396 0.000 1.158 45 A CA 1.147 52.825 52.037 -0.599 0.000 0.661 45 A CB -0.353 17.975 19.000 -1.120 0.000 0.801 45 A HN 0.522 nan 8.150 nan 0.000 0.452 46 Y N -4.511 115.686 120.300 -0.172 0.000 2.693 46 Y HA 0.646 5.196 4.550 -0.000 0.000 0.331 46 Y C 0.822 176.743 175.900 0.035 0.000 1.092 46 Y CA -1.366 56.738 58.100 0.006 0.000 1.131 46 Y CB 0.175 38.717 38.460 0.136 0.000 1.318 46 Y HN 0.759 nan 8.280 nan 0.000 0.510 47 G N -0.135 108.797 108.800 0.219 0.000 2.601 47 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.252 47 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.252 47 G C -1.574 173.342 174.900 0.026 0.000 1.294 47 G CA -0.342 44.834 45.100 0.127 0.000 0.912 47 G HN 1.127 nan 8.290 nan 0.000 0.574 48 V N 0.890 120.809 119.914 0.008 0.000 2.378 48 V HA 0.715 4.835 4.120 -0.000 0.000 0.288 48 V C 1.098 177.168 176.094 -0.041 0.000 1.016 48 V CA 1.076 63.371 62.300 -0.008 0.000 0.840 48 V CB 0.509 32.340 31.823 0.014 0.000 0.994 48 V HN 2.492 nan 8.190 nan 0.000 0.431 49 G N 3.382 112.145 108.800 -0.061 0.000 3.743 49 G HA2 0.003 3.963 3.960 -0.000 0.000 0.220 49 G HA3 0.003 3.963 3.960 -0.000 0.000 0.220 49 G C 0.999 175.844 174.900 -0.091 0.000 0.914 49 G CA 0.651 45.705 45.100 -0.077 0.000 0.851 49 G HN 0.900 nan 8.290 nan 0.000 0.573 50 A N 0.971 123.729 122.820 -0.102 0.000 1.948 50 A HA 0.072 4.392 4.320 -0.000 0.000 0.220 50 A C 2.483 180.016 177.584 -0.085 0.000 1.177 50 A CA 2.866 54.836 52.037 -0.112 0.000 0.636 50 A CB -0.650 18.276 19.000 -0.124 0.000 0.815 50 A HN 0.937 nan 8.150 nan 0.000 0.449 51 S N -0.971 114.689 115.700 -0.067 0.000 2.402 51 S HA 0.037 4.507 4.470 -0.000 0.000 0.229 51 S C 2.088 176.653 174.600 -0.059 0.000 1.021 51 S CA 1.277 59.444 58.200 -0.055 0.000 0.974 51 S CB -0.362 62.812 63.200 -0.043 0.000 0.800 51 S HN 0.781 nan 8.310 nan 0.000 0.484 52 A N 0.726 123.507 122.820 -0.065 0.000 1.929 52 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 52 A C 2.276 179.813 177.584 -0.079 0.000 1.176 52 A CA 1.488 53.484 52.037 -0.068 0.000 0.628 52 A CB -1.395 17.565 19.000 -0.067 0.000 0.816 52 A HN 0.562 nan 8.150 nan 0.000 0.444 53 G N 0.242 108.990 108.800 -0.086 0.000 2.418 53 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 53 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 53 G C 1.510 176.358 174.900 -0.086 0.000 1.158 53 G CA 1.171 46.215 45.100 -0.093 0.000 0.771 53 G HN 0.464 nan 8.290 nan 0.000 0.545 54 I N 1.165 121.691 120.570 -0.074 0.000 2.179 54 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 54 I C 3.062 179.141 176.117 -0.064 0.000 1.088 54 I CA 1.251 62.513 61.300 -0.063 0.000 1.357 54 I CB -0.377 37.592 38.000 -0.052 0.000 1.051 54 I HN 0.243 nan 8.210 nan 0.000 0.409 55 G N -0.041 108.721 108.800 -0.063 0.000 2.422 55 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 55 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 55 G C 1.611 176.467 174.900 -0.073 0.000 1.140 55 G CA 0.536 45.601 45.100 -0.058 0.000 0.775 55 G HN 0.170 nan 8.290 nan 0.000 0.545 56 M N 1.553 121.095 119.600 -0.096 0.000 2.086 56 M HA 0.171 4.651 4.480 -0.000 0.000 0.261 56 M C 2.729 178.930 176.300 -0.165 0.000 1.067 56 M CA 1.701 56.912 55.300 -0.148 0.000 1.116 56 M CB -0.464 32.025 32.600 -0.186 0.000 1.348 56 M HN 0.214 nan 8.290 nan 0.000 0.407 57 A N -0.210 122.531 122.820 -0.132 0.000 1.940 57 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 57 A C 2.250 179.780 177.584 -0.090 0.000 1.176 57 A CA 2.183 54.153 52.037 -0.111 0.000 0.631 57 A CB -0.906 18.046 19.000 -0.081 0.000 0.814 57 A HN 0.619 nan 8.150 nan 0.000 0.446 58 K N -0.546 119.809 120.400 -0.075 0.000 2.026 58 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 58 K C 1.373 177.940 176.600 -0.055 0.000 1.048 58 K CA 1.808 58.061 56.287 -0.057 0.000 0.929 58 K CB -0.291 32.181 32.500 -0.047 0.000 0.713 58 K HN 0.344 nan 8.250 nan 0.000 0.439 59 D N 0.993 121.358 120.400 -0.059 0.000 2.097 59 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 59 D C 2.043 178.311 176.300 -0.053 0.000 0.989 59 D CA 1.053 55.028 54.000 -0.043 0.000 0.827 59 D CB -0.172 40.612 40.800 -0.026 0.000 0.966 59 D HN 0.235 nan 8.370 nan 0.000 0.456 60 L N 0.549 121.711 121.223 -0.101 0.000 2.093 60 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 60 L C 2.443 179.269 176.870 -0.075 0.000 1.085 60 L CA 0.721 55.495 54.840 -0.110 0.000 0.755 60 L CB -0.272 41.671 42.059 -0.194 0.000 0.904 60 L HN -0.068 nan 8.230 nan 0.000 0.435 61 S N 0.153 115.811 115.700 -0.070 0.000 2.383 61 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 61 S C 2.221 176.796 174.600 -0.041 0.000 1.030 61 S CA 1.233 59.400 58.200 -0.054 0.000 1.002 61 S CB -0.358 62.809 63.200 -0.054 0.000 0.829 61 S HN 0.522 nan 8.310 nan 0.000 0.467 62 A N 1.756 124.556 122.820 -0.034 0.000 1.978 62 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 62 A C 2.073 179.645 177.584 -0.020 0.000 1.170 62 A CA 1.561 53.584 52.037 -0.024 0.000 0.636 62 A CB -0.813 18.177 19.000 -0.016 0.000 0.810 62 A HN 0.729 nan 8.150 nan 0.000 0.448 63 I N -2.458 118.100 120.570 -0.021 0.000 3.578 63 I HA 0.171 4.341 4.170 -0.000 0.000 0.295 63 I C 1.604 177.710 176.117 -0.019 0.000 1.280 63 I CA 0.688 61.979 61.300 -0.015 0.000 1.347 63 I CB 0.009 38.004 38.000 -0.007 0.000 1.051 63 I HN 0.380 nan 8.210 nan 0.000 0.460 64 I N -1.310 119.245 120.570 -0.026 0.000 4.057 64 I HA 0.302 4.472 4.170 -0.000 0.000 0.334 64 I C 0.520 176.621 176.117 -0.026 0.000 1.308 64 I CA -0.359 60.925 61.300 -0.027 0.000 1.125 64 I CB 0.078 38.058 38.000 -0.032 0.000 1.034 64 I HN -0.141 nan 8.210 nan 0.000 0.401 65 I N 3.898 124.453 120.570 -0.026 0.000 2.752 65 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 65 I C 1.603 177.708 176.117 -0.021 0.000 1.197 65 I CA 1.564 62.849 61.300 -0.025 0.000 1.432 65 I CB -0.456 37.530 38.000 -0.023 0.000 1.359 65 I HN 0.642 nan 8.210 nan 0.000 0.571 66 G N 5.581 114.368 108.800 -0.021 0.000 2.225 66 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 66 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 66 G C 0.431 175.321 174.900 -0.017 0.000 0.988 66 G CA -0.091 44.999 45.100 -0.017 0.000 0.625 66 G HN 0.488 nan 8.290 nan 0.000 0.527 67 M N 0.985 120.573 119.600 -0.020 0.000 2.255 67 M HA 0.321 4.801 4.480 -0.000 0.000 0.336 67 M C 0.143 176.427 176.300 -0.026 0.000 1.135 67 M CA -0.512 54.776 55.300 -0.020 0.000 1.145 67 M CB 0.508 33.097 32.600 -0.020 0.000 1.473 67 M HN 0.103 nan 8.290 nan 0.000 0.462 68 D N 3.686 124.071 120.400 -0.024 0.000 2.363 68 D HA 0.071 4.711 4.640 -0.000 0.000 0.263 68 D C -1.552 174.717 176.300 -0.050 0.000 1.258 68 D CA -1.581 52.399 54.000 -0.032 0.000 0.907 68 D CB 0.853 41.639 40.800 -0.024 0.000 1.107 68 D HN 0.263 nan 8.370 nan 0.000 0.495 69 P HA -0.097 nan 4.420 nan 0.000 0.230 69 P C 1.385 178.595 177.300 -0.149 0.000 1.158 69 P CA 0.407 63.450 63.100 -0.095 0.000 0.769 69 P CB 0.208 31.851 31.700 -0.096 0.000 0.807 70 M N -0.626 118.890 119.600 -0.141 0.000 2.374 70 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 70 M C 0.396 176.594 176.300 -0.170 0.000 1.067 70 M CA 0.959 56.149 55.300 -0.184 0.000 1.103 70 M CB -1.380 31.164 32.600 -0.093 0.000 1.402 70 M HN -0.062 nan 8.290 nan 0.000 0.444 71 N N 2.433 121.068 118.700 -0.108 0.000 3.298 71 N HA 0.046 4.786 4.740 -0.000 0.000 0.292 71 N C 0.842 176.311 175.510 -0.068 0.000 1.271 71 N CA -0.039 52.969 53.050 -0.071 0.000 1.184 71 N CB -0.392 38.078 38.487 -0.028 0.000 1.452 71 N HN 0.411 nan 8.380 nan 0.000 0.534 72 N N 0.494 119.111 118.700 -0.138 0.000 2.244 72 N HA -0.161 4.578 4.740 -0.000 0.000 0.183 72 N C 0.767 176.324 175.510 0.079 0.000 1.016 72 N CA 0.950 53.955 53.050 -0.075 0.000 0.866 72 N CB 0.207 38.535 38.487 -0.265 0.000 0.980 72 N HN 0.258 nan 8.380 nan 0.000 0.430 73 E N 1.254 121.485 120.200 0.053 0.000 2.072 73 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 73 E C 2.082 178.769 176.600 0.144 0.000 0.985 73 E CA 1.129 57.596 56.400 0.111 0.000 0.801 73 E CB -0.288 29.451 29.700 0.066 0.000 0.750 73 E HN 0.541 nan 8.360 nan 0.000 0.452 74 A N 1.117 123.989 122.820 0.086 0.000 1.930 74 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 74 A C 2.269 179.903 177.584 0.083 0.000 1.175 74 A CA 0.883 52.967 52.037 0.077 0.000 0.627 74 A CB -0.535 18.489 19.000 0.040 0.000 0.815 74 A HN 0.140 nan 8.150 nan 0.000 0.443 75 I N -2.865 117.753 120.570 0.080 0.000 2.252 75 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 75 I C 2.383 178.550 176.117 0.085 0.000 1.102 75 I CA 1.209 62.545 61.300 0.059 0.000 1.385 75 I CB -0.290 37.730 38.000 0.033 0.000 1.064 75 I HN 0.640 nan 8.210 nan 0.000 0.414 76 W N 2.032 123.334 121.300 0.004 0.000 2.333 76 W HA -0.292 4.368 4.660 -0.000 0.000 0.316 76 W C 2.621 179.122 176.519 -0.030 0.000 1.215 76 W CA 2.110 59.453 57.345 -0.003 0.000 1.278 76 W CB -0.042 29.429 29.460 0.018 0.000 1.154 76 W HN 0.052 nan 8.180 nan 0.000 0.486 77 E N 0.507 120.910 120.200 0.339 0.000 2.153 77 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 77 E C 2.063 178.677 176.600 0.023 0.000 0.988 77 E CA 1.722 58.245 56.400 0.205 0.000 0.811 77 E CB -0.329 29.497 29.700 0.210 0.000 0.746 77 E HN 0.196 nan 8.360 nan 0.000 0.466 78 K N -0.326 120.081 120.400 0.011 0.000 2.026 78 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 78 K C 2.060 178.625 176.600 -0.059 0.000 1.048 78 K CA 1.725 58.001 56.287 -0.019 0.000 0.929 78 K CB -0.107 32.389 32.500 -0.006 0.000 0.713 78 K HN 0.214 nan 8.250 nan 0.000 0.439 79 M N 0.517 120.045 119.600 -0.121 0.000 2.159 79 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 79 M C 2.207 178.435 176.300 -0.120 0.000 1.063 79 M CA 0.938 56.165 55.300 -0.122 0.000 1.110 79 M CB -0.271 32.177 32.600 -0.252 0.000 1.374 79 M HN 0.195 nan 8.290 nan 0.000 0.411 80 L N 0.658 121.671 121.223 -0.350 0.000 2.005 80 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 80 L C 2.142 178.880 176.870 -0.219 0.000 1.072 80 L CA 1.980 56.584 54.840 -0.394 0.000 0.744 80 L CB -0.350 41.431 42.059 -0.462 0.000 0.895 80 L HN 0.056 nan 8.230 nan 0.000 0.433 81 K N -0.903 119.415 120.400 -0.138 0.000 2.354 81 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 81 K C 1.239 177.793 176.600 -0.077 0.000 1.045 81 K CA 0.309 56.532 56.287 -0.108 0.000 1.026 81 K CB 0.370 32.836 32.500 -0.057 0.000 0.866 81 K HN 0.237 nan 8.250 nan 0.000 0.530 82 K N 0.570 120.946 120.400 -0.040 0.000 2.387 82 K HA 0.117 4.437 4.320 -0.000 0.000 0.203 82 K C 1.069 177.685 176.600 0.026 0.000 1.030 82 K CA 0.383 56.666 56.287 -0.007 0.000 1.099 82 K CB 1.085 33.584 32.500 -0.001 0.000 0.863 82 K HN 0.131 nan 8.250 nan 0.000 0.529 83 T N -2.901 111.679 114.554 0.043 0.000 3.054 83 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 83 T C 1.066 175.825 174.700 0.099 0.000 1.035 83 T CA -0.337 61.846 62.100 0.138 0.000 0.941 83 T CB -0.268 68.802 68.868 0.336 0.000 1.026 83 T HN 0.105 nan 8.240 nan 0.000 0.533 84 F N 0.681 120.486 119.950 -0.243 0.000 2.560 84 F HA -0.381 4.146 4.527 -0.000 0.000 0.695 84 F C 0.653 176.133 175.800 -0.532 0.000 0.486 84 F CA 1.943 59.639 58.000 -0.505 0.000 0.722 84 F CB -1.362 37.139 39.000 -0.830 0.000 1.608 84 F HN 0.328 nan 8.300 nan 0.000 0.266 85 W N 0.702 122.029 121.300 0.045 0.000 2.800 85 W HA 0.253 4.913 4.660 -0.000 0.000 0.249 85 W C 2.308 178.432 176.519 -0.659 0.000 1.294 85 W CA 0.708 57.953 57.345 -0.167 0.000 1.402 85 W CB -0.997 28.487 29.460 0.039 0.000 1.126 85 W HN 0.397 nan 8.180 nan 0.000 0.652 86 G N 0.758 109.168 108.800 -0.650 0.000 2.440 86 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 86 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 86 G C 1.353 176.022 174.900 -0.385 0.000 1.154 86 G CA 0.792 45.374 45.100 -0.864 0.000 0.767 86 G HN 0.326 nan 8.290 nan 0.000 0.552 87 Q N 0.012 119.602 119.800 -0.351 0.000 2.482 87 Q HA 0.114 4.454 4.340 -0.000 0.000 0.209 87 Q C 2.336 178.192 176.000 -0.240 0.000 0.961 87 Q CA 0.419 56.043 55.803 -0.297 0.000 0.945 87 Q CB 0.220 28.745 28.738 -0.354 0.000 1.012 87 Q HN 0.463 nan 8.270 nan 0.000 0.515 88 G N -0.269 108.407 108.800 -0.205 0.000 2.921 88 G HA2 0.381 4.341 3.960 -0.000 0.000 0.213 88 G HA3 0.381 4.341 3.960 -0.000 0.000 0.213 88 G C 0.568 175.384 174.900 -0.141 0.000 1.143 88 G CA 0.221 45.250 45.100 -0.119 0.000 0.764 88 G HN 0.445 nan 8.290 nan 0.000 0.542 89 G N -1.306 107.361 108.800 -0.223 0.000 2.828 89 G HA2 0.470 4.429 3.960 -0.000 0.000 0.463 89 G HA3 0.470 4.429 3.960 -0.000 0.000 0.463 89 G C 0.177 174.895 174.900 -0.304 0.000 1.394 89 G CA -0.123 44.736 45.100 -0.400 0.000 0.862 89 G HN 2.009 nan 8.290 nan 0.000 0.540 90 G N -2.278 106.294 108.800 -0.380 0.000 2.337 90 G HA2 0.592 4.552 3.960 -0.000 0.000 0.310 90 G HA3 0.592 4.552 3.960 -0.000 0.000 0.310 90 G C 0.908 175.542 174.900 -0.444 0.000 1.534 90 G CA 0.813 45.782 45.100 -0.219 0.000 0.982 90 G HN 2.143 nan 8.290 nan 0.000 0.672 91 G N -0.428 108.070 108.800 -0.502 0.000 2.408 91 G HA2 0.096 4.056 3.960 -0.000 0.000 0.217 91 G HA3 0.096 4.056 3.960 -0.000 0.000 0.217 91 G C 1.639 176.308 174.900 -0.386 0.000 1.150 91 G CA 1.694 46.278 45.100 -0.859 0.000 0.776 91 G HN 0.537 nan 8.290 nan 0.000 0.542 92 I N 0.092 120.557 120.570 -0.175 0.000 2.202 92 I HA 0.021 4.191 4.170 -0.000 0.000 0.242 92 I C 2.379 178.465 176.117 -0.053 0.000 1.091 92 I CA 0.349 61.589 61.300 -0.100 0.000 1.368 92 I CB -1.326 36.636 38.000 -0.062 0.000 1.058 92 I HN 0.159 nan 8.210 nan 0.000 0.410 93 F N 1.426 121.306 119.950 -0.116 0.000 2.069 93 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 93 F C 3.023 178.839 175.800 0.027 0.000 1.113 93 F CA 2.199 60.183 58.000 -0.026 0.000 1.214 93 F CB -0.168 38.846 39.000 0.023 0.000 0.978 93 F HN 0.034 nan 8.300 nan 0.000 0.474 94 S N -0.273 115.569 115.700 0.237 0.000 2.402 94 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 94 S C 2.141 176.850 174.600 0.181 0.000 1.021 94 S CA 1.032 59.438 58.200 0.344 0.000 0.974 94 S CB -0.612 62.619 63.200 0.051 0.000 0.800 94 S HN 0.446 nan 8.310 nan 0.000 0.484 95 A N 0.944 123.768 122.820 0.007 0.000 1.968 95 A HA 0.368 4.688 4.320 -0.000 0.000 0.217 95 A C 2.399 179.987 177.584 0.005 0.000 1.169 95 A CA 1.514 53.559 52.037 0.014 0.000 0.638 95 A CB -1.131 17.838 19.000 -0.052 0.000 0.812 95 A HN 0.716 nan 8.150 nan 0.000 0.446 96 A N -0.487 122.297 122.820 -0.060 0.000 1.872 96 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 96 A C 2.219 179.753 177.584 -0.083 0.000 1.187 96 A CA 1.554 53.531 52.037 -0.101 0.000 0.614 96 A CB -0.547 18.336 19.000 -0.196 0.000 0.826 96 A HN 0.475 nan 8.150 nan 0.000 0.442 97 M N 0.079 119.621 119.600 -0.096 0.000 2.108 97 M HA -0.201 4.279 4.480 -0.000 0.000 0.257 97 M C 2.411 178.765 176.300 0.091 0.000 1.071 97 M CA 1.980 57.249 55.300 -0.051 0.000 1.093 97 M CB -0.488 32.081 32.600 -0.051 0.000 1.345 97 M HN 0.476 nan 8.290 nan 0.000 0.403 98 S N 0.245 116.046 115.700 0.168 0.000 2.356 98 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 98 S C 1.991 176.689 174.600 0.163 0.000 1.032 98 S CA 1.400 59.734 58.200 0.223 0.000 1.005 98 S CB -0.926 62.413 63.200 0.231 0.000 0.867 98 S HN 0.697 nan 8.310 nan 0.000 0.449 99 G N 1.668 110.530 108.800 0.104 0.000 2.440 99 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 99 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 99 G C 1.357 176.306 174.900 0.082 0.000 1.154 99 G CA 0.822 45.973 45.100 0.085 0.000 0.767 99 G HN 0.482 nan 8.290 nan 0.000 0.552 100 I N 0.558 121.162 120.570 0.056 0.000 2.252 100 I HA -0.114 4.056 4.170 -0.000 0.000 0.245 100 I C 2.411 178.591 176.117 0.104 0.000 1.102 100 I CA 1.521 62.847 61.300 0.044 0.000 1.385 100 I CB -0.191 37.808 38.000 -0.003 0.000 1.064 100 I HN 0.171 nan 8.210 nan 0.000 0.414 101 D N 1.162 121.667 120.400 0.174 0.000 2.097 101 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 101 D C 2.175 178.680 176.300 0.341 0.000 0.989 101 D CA 1.399 55.575 54.000 0.293 0.000 0.827 101 D CB -0.008 41.040 40.800 0.414 0.000 0.966 101 D HN 0.256 nan 8.370 nan 0.000 0.456 102 I N 0.499 121.223 120.570 0.257 0.000 2.208 102 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 102 I C 2.444 178.697 176.117 0.227 0.000 1.097 102 I CA 1.194 62.633 61.300 0.233 0.000 1.363 102 I CB -0.333 37.769 38.000 0.170 0.000 1.051 102 I HN 0.085 nan 8.210 nan 0.000 0.413 103 A N 0.737 123.653 122.820 0.160 0.000 1.969 103 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 103 A C 2.278 179.903 177.584 0.069 0.000 1.169 103 A CA 1.249 53.348 52.037 0.103 0.000 0.635 103 A CB -0.745 18.274 19.000 0.033 0.000 0.810 103 A HN 0.401 nan 8.150 nan 0.000 0.445 104 L N -2.776 118.488 121.223 0.068 0.000 2.083 104 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 104 L C 2.541 179.350 176.870 -0.103 0.000 1.083 104 L CA 1.187 56.005 54.840 -0.036 0.000 0.752 104 L CB -0.539 41.484 42.059 -0.060 0.000 0.899 104 L HN 0.570 nan 8.230 nan 0.000 0.433 105 W N 0.581 121.849 121.300 -0.053 0.000 2.388 105 W HA -0.170 4.490 4.660 -0.000 0.000 0.294 105 W C 2.392 178.839 176.519 -0.121 0.000 1.212 105 W CA 1.247 58.532 57.345 -0.098 0.000 1.271 105 W CB -0.377 29.045 29.460 -0.064 0.000 1.126 105 W HN 0.182 nan 8.180 nan 0.000 0.535 106 D N 0.434 120.929 120.400 0.159 0.000 2.106 106 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 106 D C 1.965 178.268 176.300 0.005 0.000 0.997 106 D CA 1.853 55.908 54.000 0.092 0.000 0.834 106 D CB -0.443 40.453 40.800 0.160 0.000 0.956 106 D HN 0.072 nan 8.370 nan 0.000 0.448 107 I N 0.217 120.766 120.570 -0.034 0.000 2.118 107 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 107 I C 2.591 178.566 176.117 -0.237 0.000 1.070 107 I CA 1.299 62.536 61.300 -0.105 0.000 1.327 107 I CB -0.357 37.573 38.000 -0.117 0.000 1.034 107 I HN 0.087 nan 8.210 nan 0.000 0.405 108 K N 0.892 121.073 120.400 -0.365 0.000 2.044 108 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 108 K C 2.071 178.244 176.600 -0.713 0.000 1.049 108 K CA 1.959 57.821 56.287 -0.709 0.000 0.927 108 K CB -0.455 31.546 32.500 -0.832 0.000 0.713 108 K HN 0.447 nan 8.250 nan 0.000 0.443 109 G N 0.812 109.409 108.800 -0.338 0.000 2.408 109 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 109 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 109 G C 1.323 176.169 174.900 -0.090 0.000 1.150 109 G CA 0.652 45.654 45.100 -0.164 0.000 0.776 109 G HN 0.296 nan 8.290 nan 0.000 0.542 110 K N 0.533 120.883 120.400 -0.084 0.000 2.097 110 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 110 K C 2.910 179.493 176.600 -0.027 0.000 1.050 110 K CA 0.892 57.164 56.287 -0.025 0.000 0.938 110 K CB -0.196 32.307 32.500 0.004 0.000 0.718 110 K HN 0.244 nan 8.250 nan 0.000 0.442 111 A N 0.539 123.288 122.820 -0.119 0.000 1.940 111 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 111 A C 1.213 178.882 177.584 0.142 0.000 1.176 111 A CA 1.308 53.302 52.037 -0.072 0.000 0.631 111 A CB -0.491 18.367 19.000 -0.237 0.000 0.814 111 A HN 0.416 nan 8.150 nan 0.000 0.446 112 W N -1.948 119.343 121.300 -0.016 0.000 3.103 112 W HA 0.410 5.070 4.660 -0.000 0.000 0.325 112 W C 1.399 177.909 176.519 -0.016 0.000 1.170 112 W CA 0.040 57.373 57.345 -0.020 0.000 1.712 112 W CB -0.942 28.500 29.460 -0.029 0.000 1.068 112 W HN 0.635 nan 8.180 nan 0.000 0.592 113 G N 1.322 110.225 108.800 0.172 0.000 2.182 113 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.248 113 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.248 113 G C -0.552 174.398 174.900 0.084 0.000 1.042 113 G CA 0.184 45.345 45.100 0.102 0.000 0.775 113 G HN 0.023 nan 8.290 nan 0.000 0.501 114 V N 1.453 121.419 119.914 0.087 0.000 2.588 114 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 114 V C -1.886 174.189 176.094 -0.031 0.000 1.042 114 V CA -1.750 60.578 62.300 0.047 0.000 0.877 114 V CB 2.523 34.434 31.823 0.146 0.000 0.996 114 V HN 0.181 nan 8.190 nan 0.000 0.425 115 P HA 0.141 nan 4.420 nan 0.000 0.275 115 P C 0.816 177.949 177.300 -0.277 0.000 1.227 115 P CA -0.282 62.733 63.100 -0.141 0.000 0.781 115 P CB 1.293 32.976 31.700 -0.028 0.000 0.906 116 L N 4.846 125.827 121.223 -0.405 0.000 2.030 116 L HA -0.283 4.057 4.340 -0.000 0.000 0.222 116 L C 2.569 179.326 176.870 -0.188 0.000 1.082 116 L CA 2.292 56.900 54.840 -0.386 0.000 0.785 116 L CB -2.059 39.574 42.059 -0.710 0.000 0.895 116 L HN 0.511 nan 8.230 nan 0.000 0.439 117 Y N -0.905 119.398 120.300 0.007 0.000 2.193 117 Y HA -0.256 4.294 4.550 -0.000 0.000 0.285 117 Y C 2.260 178.187 175.900 0.045 0.000 1.166 117 Y CA 1.863 60.015 58.100 0.085 0.000 1.181 117 Y CB -1.124 37.421 38.460 0.142 0.000 0.976 117 Y HN 0.168 nan 8.280 nan 0.000 0.520 118 K N 0.225 120.281 120.400 -0.574 0.000 2.097 118 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 118 K C 1.998 178.567 176.600 -0.052 0.000 1.050 118 K CA 1.861 57.956 56.287 -0.320 0.000 0.938 118 K CB -0.239 32.016 32.500 -0.410 0.000 0.718 118 K HN 0.477 nan 8.250 nan 0.000 0.442 119 M N 0.437 120.046 119.600 0.014 0.000 2.476 119 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 119 M C 1.416 177.834 176.300 0.197 0.000 1.079 119 M CA 1.124 56.550 55.300 0.209 0.000 1.104 119 M CB 0.039 32.862 32.600 0.371 0.000 1.409 119 M HN 0.078 nan 8.290 nan 0.000 0.467 120 L N -0.705 120.551 121.223 0.056 0.000 2.628 120 L HA 0.262 4.602 4.340 -0.000 0.000 0.229 120 L C 1.099 177.988 176.870 0.031 0.000 1.137 120 L CA 0.075 54.913 54.840 -0.003 0.000 0.909 120 L CB 0.076 42.078 42.059 -0.096 0.000 1.137 120 L HN 0.552 nan 8.230 nan 0.000 0.470 121 G N -0.974 107.860 108.800 0.056 0.000 2.175 121 G HA2 0.044 4.004 3.960 -0.000 0.000 0.182 121 G HA3 0.044 4.004 3.960 -0.000 0.000 0.182 121 G C 0.502 175.445 174.900 0.071 0.000 1.003 121 G CA -0.314 44.818 45.100 0.053 0.000 0.666 121 G HN 0.750 nan 8.290 nan 0.000 0.506 122 G N -0.510 108.361 108.800 0.118 0.000 2.428 122 G HA2 0.186 4.145 3.960 -0.000 0.000 0.202 122 G HA3 0.186 4.145 3.960 -0.000 0.000 0.202 122 G C -0.362 174.715 174.900 0.295 0.000 1.247 122 G CA 0.243 45.462 45.100 0.198 0.000 1.020 122 G HN 0.999 nan 8.290 nan 0.000 0.529 123 K N 0.489 121.025 120.400 0.226 0.000 2.296 123 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 123 K C 1.022 177.630 176.600 0.012 0.000 1.088 123 K CA 0.219 56.549 56.287 0.071 0.000 0.980 123 K CB 0.126 32.642 32.500 0.026 0.000 1.430 123 K HN 0.362 nan 8.250 nan 0.000 0.441 124 S N 3.247 118.940 115.700 -0.011 0.000 2.496 124 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 124 S C 0.257 174.843 174.600 -0.023 0.000 0.996 124 S CA 0.256 58.450 58.200 -0.009 0.000 0.927 124 S CB -0.015 63.181 63.200 -0.006 0.000 0.774 124 S HN 0.681 nan 8.310 nan 0.000 0.524 125 R N -0.153 120.306 120.500 -0.068 0.000 2.739 125 R HA 0.484 4.824 4.340 -0.000 0.000 0.271 125 R C -0.724 175.509 176.300 -0.111 0.000 1.010 125 R CA -0.750 55.311 56.100 -0.064 0.000 0.897 125 R CB 0.840 31.111 30.300 -0.047 0.000 1.236 125 R HN -0.214 nan 8.270 nan 0.000 0.466 126 E N 0.819 120.972 120.200 -0.078 0.000 2.276 126 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 126 E C -0.325 176.213 176.600 -0.102 0.000 0.983 126 E CA 0.807 57.152 56.400 -0.093 0.000 0.861 126 E CB 0.506 30.175 29.700 -0.052 0.000 0.817 126 E HN 0.384 nan 8.360 nan 0.000 0.485 127 K N 0.601 120.956 120.400 -0.075 0.000 2.477 127 K HA 0.432 4.752 4.320 -0.000 0.000 0.255 127 K C -0.769 175.804 176.600 -0.046 0.000 0.952 127 K CA -0.750 55.502 56.287 -0.058 0.000 0.826 127 K CB 2.325 34.813 32.500 -0.020 0.000 1.331 127 K HN -0.163 nan 8.250 nan 0.000 0.437 128 I N 2.888 123.437 120.570 -0.036 0.000 2.330 128 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 128 I C 0.380 176.615 176.117 0.198 0.000 1.025 128 I CA -0.531 60.768 61.300 -0.003 0.000 1.197 128 I CB 0.971 38.878 38.000 -0.155 0.000 1.358 128 I HN 0.549 nan 8.210 nan 0.000 0.467 129 R N 4.579 125.282 120.500 0.339 0.000 2.570 129 R HA 0.282 4.622 4.340 -0.000 0.000 0.277 129 R C -0.619 175.907 176.300 0.375 0.000 1.039 129 R CA 0.445 56.722 56.100 0.296 0.000 1.065 129 R CB 0.622 31.080 30.300 0.262 0.000 0.964 129 R HN 0.615 nan 8.270 nan 0.000 0.428 130 T N 4.353 119.085 114.554 0.297 0.000 2.907 130 T HA 0.381 4.731 4.350 -0.000 0.000 0.292 130 T C -1.409 173.454 174.700 0.272 0.000 1.043 130 T CA -0.539 61.754 62.100 0.321 0.000 1.003 130 T CB 0.989 70.065 68.868 0.346 0.000 1.084 130 T HN 0.551 nan 8.240 nan 0.000 0.483 131 Y N -0.180 120.187 120.300 0.112 0.000 2.509 131 Y HA 0.832 5.382 4.550 -0.000 0.000 0.341 131 Y C -0.267 175.447 175.900 -0.309 0.000 1.038 131 Y CA -1.934 56.115 58.100 -0.086 0.000 1.089 131 Y CB 0.813 39.197 38.460 -0.126 0.000 1.241 131 Y HN 0.695 nan 8.280 nan 0.000 0.468 132 A N 2.577 125.123 122.820 -0.458 0.000 2.395 132 A HA 0.433 4.753 4.320 -0.000 0.000 0.286 132 A C 0.126 177.469 177.584 -0.402 0.000 1.193 132 A CA -0.215 51.239 52.037 -0.972 0.000 0.852 132 A CB -0.430 17.395 19.000 -1.959 0.000 1.118 132 A HN 0.743 nan 8.150 nan 0.000 0.524 133 S N 2.221 117.791 115.700 -0.216 0.000 2.541 133 S HA 0.426 4.896 4.470 -0.000 0.000 0.283 133 S C -0.097 174.529 174.600 0.043 0.000 1.196 133 S CA -0.307 57.865 58.200 -0.047 0.000 1.062 133 S CB 0.231 63.192 63.200 -0.398 0.000 1.009 133 S HN 0.790 nan 8.310 nan 0.000 0.502 134 Q N 2.363 122.205 119.800 0.069 0.000 2.459 134 Q HA -0.147 4.193 4.340 -0.000 0.000 0.322 134 Q C 0.237 176.240 176.000 0.006 0.000 1.427 134 Q CA 0.168 56.013 55.803 0.070 0.000 0.861 134 Q CB -2.167 26.712 28.738 0.235 0.000 1.137 134 Q HN 0.670 nan 8.270 nan 0.000 0.394 135 L N 1.096 122.303 121.223 -0.026 0.000 2.450 135 L HA -0.172 4.168 4.340 -0.000 0.000 0.224 135 L C 2.731 179.482 176.870 -0.199 0.000 1.149 135 L CA 2.260 57.073 54.840 -0.045 0.000 0.816 135 L CB -0.338 41.681 42.059 -0.066 0.000 0.932 135 L HN 0.501 nan 8.230 nan 0.000 0.449 136 Q N -1.689 117.929 119.800 -0.303 0.000 2.364 136 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 136 Q C 1.061 176.800 176.000 -0.434 0.000 0.977 136 Q CA 1.445 56.968 55.803 -0.467 0.000 0.885 136 Q CB -0.453 28.127 28.738 -0.263 0.000 0.941 136 Q HN 0.399 nan 8.270 nan 0.000 0.464 137 F N 0.892 120.776 119.950 -0.109 0.000 2.664 137 F HA 0.512 5.038 4.527 -0.000 0.000 0.303 137 F C 1.345 177.104 175.800 -0.069 0.000 1.092 137 F CA 0.004 57.935 58.000 -0.115 0.000 1.305 137 F CB 0.238 39.161 39.000 -0.129 0.000 1.054 137 F HN 0.224 nan 8.300 nan 0.000 0.565 138 G N -0.290 108.551 108.800 0.068 0.000 2.712 138 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 138 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 138 G C -1.301 173.735 174.900 0.227 0.000 1.320 138 G CA -0.697 44.450 45.100 0.077 0.000 0.847 138 G HN 0.262 nan 8.290 nan 0.000 0.553 139 W N 0.137 121.412 121.300 -0.042 0.000 3.363 139 W HA 0.567 5.227 4.660 -0.000 0.000 0.306 139 W C 0.434 176.944 176.519 -0.015 0.000 1.253 139 W CA 0.830 58.155 57.345 -0.033 0.000 1.195 139 W CB 1.641 31.072 29.460 -0.049 0.000 1.366 139 W HN 2.593 nan 8.180 nan 0.000 0.551 140 G N 2.643 111.274 108.800 -0.281 0.000 2.555 140 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 140 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 140 G C -1.096 173.696 174.900 -0.179 0.000 1.275 140 G CA -0.398 44.627 45.100 -0.126 0.000 0.871 140 G HN 0.734 nan 8.290 nan 0.000 0.603 141 D N -0.794 119.538 120.400 -0.113 0.000 2.339 141 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 141 D C 1.405 177.667 176.300 -0.063 0.000 1.115 141 D CA 0.697 54.638 54.000 -0.098 0.000 0.917 141 D CB 1.220 41.976 40.800 -0.073 0.000 1.192 141 D HN 2.139 nan 8.370 nan 0.000 0.428 142 G N 0.921 109.685 108.800 -0.060 0.000 2.168 142 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 142 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 142 G C 0.663 175.540 174.900 -0.038 0.000 0.997 142 G CA 0.572 45.648 45.100 -0.041 0.000 0.708 142 G HN 1.114 nan 8.290 nan 0.000 0.520 143 S N -0.991 114.675 115.700 -0.055 0.000 2.573 143 S HA 0.356 4.826 4.470 -0.000 0.000 0.244 143 S C 1.032 175.603 174.600 -0.049 0.000 0.984 143 S CA 0.686 58.861 58.200 -0.042 0.000 1.001 143 S CB 0.476 63.654 63.200 -0.037 0.000 0.788 143 S HN 0.158 nan 8.310 nan 0.000 0.456 144 D N 2.679 123.046 120.400 -0.054 0.000 2.219 144 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 144 D C 0.652 176.909 176.300 -0.073 0.000 0.970 144 D CA 1.099 55.062 54.000 -0.061 0.000 0.851 144 D CB 0.105 40.878 40.800 -0.044 0.000 0.943 144 D HN 0.724 nan 8.370 nan 0.000 0.488 145 K N 0.176 120.539 120.400 -0.062 0.000 3.253 145 K HA 0.309 4.629 4.320 -0.000 0.000 0.174 145 K C -1.280 175.298 176.600 -0.037 0.000 1.071 145 K CA -0.617 55.622 56.287 -0.080 0.000 0.836 145 K CB 0.601 33.044 32.500 -0.095 0.000 0.922 145 K HN -0.293 nan 8.250 nan 0.000 0.565 146 D N 1.884 122.280 120.400 -0.007 0.000 2.424 146 D HA 0.087 4.727 4.640 -0.000 0.000 0.244 146 D C -0.044 176.301 176.300 0.075 0.000 1.134 146 D CA 0.399 54.414 54.000 0.026 0.000 0.881 146 D CB 0.635 41.448 40.800 0.022 0.000 1.191 146 D HN 0.267 nan 8.370 nan 0.000 0.445 147 M N 3.139 122.787 119.600 0.080 0.000 2.065 147 M HA 0.248 4.728 4.480 -0.000 0.000 0.308 147 M C -0.779 175.590 176.300 0.114 0.000 0.939 147 M CA -0.445 54.941 55.300 0.143 0.000 0.890 147 M CB 0.351 33.035 32.600 0.141 0.000 1.383 147 M HN 0.151 nan 8.290 nan 0.000 0.381 148 L N 2.256 123.503 121.223 0.040 0.000 2.397 148 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 148 L C 1.422 178.435 176.870 0.238 0.000 1.148 148 L CA -0.067 54.759 54.840 -0.024 0.000 0.825 148 L CB 0.790 42.581 42.059 -0.446 0.000 1.117 148 L HN 0.706 nan 8.230 nan 0.000 0.456 149 T N -2.857 111.869 114.554 0.285 0.000 3.028 149 T HA 0.166 4.516 4.350 -0.000 0.000 0.250 149 T C 0.489 175.350 174.700 0.268 0.000 0.979 149 T CA -0.386 61.890 62.100 0.294 0.000 1.004 149 T CB 0.435 69.400 68.868 0.162 0.000 1.120 149 T HN 0.389 nan 8.240 nan 0.000 0.482 150 E N 2.411 122.760 120.200 0.250 0.000 2.231 150 E HA 0.337 4.687 4.350 -0.000 0.000 0.277 150 E C -2.046 174.688 176.600 0.223 0.000 0.999 150 E CA -2.768 53.731 56.400 0.166 0.000 0.827 150 E CB 1.490 31.258 29.700 0.114 0.000 1.101 150 E HN 0.012 nan 8.360 nan 0.000 0.393 151 P HA -0.283 nan 4.420 nan 0.000 0.219 151 P C 1.301 178.671 177.300 0.116 0.000 1.158 151 P CA 1.957 65.086 63.100 0.048 0.000 0.895 151 P CB 0.358 32.051 31.700 -0.011 0.000 0.792 152 E N -0.121 120.134 120.200 0.092 0.000 2.118 152 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 152 E C 2.001 178.659 176.600 0.096 0.000 0.992 152 E CA 1.570 58.016 56.400 0.078 0.000 0.804 152 E CB -0.783 28.950 29.700 0.056 0.000 0.741 152 E HN 0.294 nan 8.360 nan 0.000 0.458 153 Q N -0.917 118.960 119.800 0.128 0.000 2.079 153 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 153 Q C 2.049 178.085 176.000 0.059 0.000 0.974 153 Q CA 1.653 57.507 55.803 0.085 0.000 0.840 153 Q CB -0.318 28.462 28.738 0.069 0.000 0.898 153 Q HN 0.469 nan 8.270 nan 0.000 0.430 154 Y N 0.562 120.872 120.300 0.017 0.000 2.165 154 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 154 Y C 2.536 178.431 175.900 -0.008 0.000 1.155 154 Y CA 0.978 59.081 58.100 0.004 0.000 1.164 154 Y CB -0.323 38.134 38.460 -0.006 0.000 0.978 154 Y HN 0.171 nan 8.280 nan 0.000 0.513 155 A N -0.396 122.508 122.820 0.140 0.000 1.902 155 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 155 A C 2.082 179.688 177.584 0.037 0.000 1.181 155 A CA 1.933 54.007 52.037 0.061 0.000 0.623 155 A CB -0.679 18.345 19.000 0.040 0.000 0.818 155 A HN 0.422 nan 8.150 nan 0.000 0.443 156 Q N -0.125 119.700 119.800 0.042 0.000 2.079 156 Q HA 0.035 4.375 4.340 -0.000 0.000 0.200 156 Q C 2.050 178.072 176.000 0.036 0.000 0.974 156 Q CA 2.014 57.837 55.803 0.034 0.000 0.840 156 Q CB -0.676 28.084 28.738 0.035 0.000 0.898 156 Q HN 0.535 nan 8.270 nan 0.000 0.430 157 A N 0.400 123.235 122.820 0.025 0.000 1.908 157 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 157 A C 2.296 179.888 177.584 0.013 0.000 1.181 157 A CA 2.026 54.089 52.037 0.043 0.000 0.627 157 A CB -1.215 17.783 19.000 -0.004 0.000 0.818 157 A HN 0.510 nan 8.150 nan 0.000 0.445 158 A N -0.241 122.565 122.820 -0.024 0.000 1.883 158 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 158 A C 2.186 179.738 177.584 -0.053 0.000 1.186 158 A CA 1.581 53.575 52.037 -0.071 0.000 0.624 158 A CB -0.672 18.299 19.000 -0.050 0.000 0.822 158 A HN 0.480 nan 8.150 nan 0.000 0.444 159 L N -0.649 120.567 121.223 -0.011 0.000 2.083 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 159 L C 2.810 179.699 176.870 0.031 0.000 1.083 159 L CA 1.754 56.596 54.840 0.004 0.000 0.752 159 L CB -0.868 41.199 42.059 0.012 0.000 0.899 159 L HN 0.391 nan 8.230 nan 0.000 0.433 160 T N -0.138 114.456 114.554 0.067 0.000 2.708 160 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 160 T C 2.033 176.853 174.700 0.199 0.000 1.037 160 T CA 1.349 63.536 62.100 0.144 0.000 1.146 160 T CB -0.305 68.687 68.868 0.206 0.000 0.865 160 T HN 0.459 nan 8.240 nan 0.000 0.435 161 A N 1.128 123.987 122.820 0.065 0.000 1.883 161 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 161 A C 2.615 180.246 177.584 0.079 0.000 1.186 161 A CA 1.649 53.594 52.037 -0.155 0.000 0.624 161 A CB -1.202 17.321 19.000 -0.794 0.000 0.822 161 A HN 0.347 nan 8.150 nan 0.000 0.444 162 V N 1.026 120.942 119.914 0.004 0.000 2.332 162 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 162 V C 2.984 179.088 176.094 0.017 0.000 1.055 162 V CA 2.500 64.803 62.300 0.006 0.000 1.038 162 V CB -1.009 30.800 31.823 -0.023 0.000 0.651 162 V HN 0.851 nan 8.190 nan 0.000 0.450 163 S N -0.245 115.481 115.700 0.042 0.000 2.447 163 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 163 S C 1.572 176.196 174.600 0.041 0.000 1.006 163 S CA 1.444 59.666 58.200 0.037 0.000 0.957 163 S CB -0.445 62.785 63.200 0.051 0.000 0.773 163 S HN 0.760 nan 8.310 nan 0.000 0.507 164 E N 0.560 120.817 120.200 0.094 0.000 2.489 164 E HA 0.279 4.629 4.350 -0.000 0.000 0.193 164 E C 1.119 177.612 176.600 -0.177 0.000 1.057 164 E CA 0.208 56.654 56.400 0.078 0.000 0.866 164 E CB 0.013 29.930 29.700 0.362 0.000 0.916 164 E HN 0.735 nan 8.360 nan 0.000 0.500 165 G N 0.917 109.598 108.800 -0.198 0.000 2.159 165 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 165 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 165 G C -0.353 174.280 174.900 -0.444 0.000 0.986 165 G CA -0.459 44.454 45.100 -0.312 0.000 0.651 165 G HN 0.186 nan 8.290 nan 0.000 0.523 166 Y N 1.703 121.960 120.300 -0.071 0.000 2.359 166 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 166 Y C 1.072 176.900 175.900 -0.120 0.000 1.058 166 Y CA -0.464 57.569 58.100 -0.111 0.000 1.244 166 Y CB 1.092 39.432 38.460 -0.201 0.000 1.187 166 Y HN 0.222 nan 8.280 nan 0.000 0.510 167 D N 0.685 121.091 120.400 0.011 0.000 2.463 167 D HA 0.443 5.083 4.640 -0.000 0.000 0.224 167 D C -0.394 175.835 176.300 -0.118 0.000 1.174 167 D CA -0.171 53.794 54.000 -0.059 0.000 0.829 167 D CB 0.069 40.827 40.800 -0.071 0.000 0.993 167 D HN 0.427 nan 8.370 nan 0.000 0.497 168 A N 0.216 122.981 122.820 -0.092 0.000 2.577 168 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 168 A C -1.204 176.294 177.584 -0.144 0.000 1.060 168 A CA -0.988 50.936 52.037 -0.188 0.000 0.697 168 A CB 0.973 19.834 19.000 -0.231 0.000 1.281 168 A HN 0.302 nan 8.150 nan 0.000 0.402 169 I N -1.273 119.160 120.570 -0.229 0.000 3.042 169 I HA 0.884 5.054 4.170 -0.000 0.000 0.310 169 I C -0.680 175.263 176.117 -0.289 0.000 1.117 169 I CA -0.834 60.329 61.300 -0.228 0.000 1.003 169 I CB 2.194 40.052 38.000 -0.236 0.000 1.228 169 I HN 0.646 nan 8.210 nan 0.000 0.443 170 K N 2.555 122.831 120.400 -0.206 0.000 2.375 170 K HA 0.879 5.198 4.320 -0.000 0.000 0.249 170 K C -2.072 174.482 176.600 -0.077 0.000 0.942 170 K CA -0.899 55.258 56.287 -0.217 0.000 0.806 170 K CB 2.553 34.906 32.500 -0.246 0.000 1.227 170 K HN 0.735 nan 8.250 nan 0.000 0.430 171 V N 2.437 122.330 119.914 -0.035 0.000 2.969 171 V HA 0.299 4.419 4.120 -0.000 0.000 0.304 171 V C -2.027 174.127 176.094 0.100 0.000 1.192 171 V CA -0.722 61.607 62.300 0.049 0.000 0.962 171 V CB 2.054 33.936 31.823 0.097 0.000 1.045 171 V HN 0.953 nan 8.190 nan 0.000 0.428 172 D N 3.648 124.150 120.400 0.170 0.000 2.412 172 D HA 0.329 4.969 4.640 -0.000 0.000 0.224 172 D C 0.957 177.403 176.300 0.244 0.000 1.093 172 D CA 0.400 54.539 54.000 0.232 0.000 0.850 172 D CB 1.887 42.964 40.800 0.461 0.000 1.046 172 D HN 0.813 nan 8.370 nan 0.000 0.507 173 T N 0.146 114.769 114.554 0.116 0.000 3.122 173 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 173 T C 1.351 175.986 174.700 -0.110 0.000 1.067 173 T CA -0.009 62.075 62.100 -0.027 0.000 0.966 173 T CB 0.298 69.097 68.868 -0.115 0.000 1.002 173 T HN 0.146 nan 8.240 nan 0.000 0.542 174 V N 0.576 120.418 119.914 -0.119 0.000 3.048 174 V HA 0.401 4.521 4.120 -0.000 0.000 0.241 174 V C 2.876 178.895 176.094 -0.125 0.000 1.129 174 V CA 0.858 63.022 62.300 -0.227 0.000 1.128 174 V CB -0.396 31.147 31.823 -0.466 0.000 0.849 174 V HN 0.562 nan 8.190 nan 0.000 0.475 175 A N -0.548 122.219 122.820 -0.087 0.000 2.119 175 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 175 A C 1.274 178.703 177.584 -0.258 0.000 1.152 175 A CA 0.582 52.434 52.037 -0.308 0.000 0.708 175 A CB -0.333 18.307 19.000 -0.600 0.000 0.805 175 A HN 0.428 nan 8.150 nan 0.000 0.460 176 M N 2.199 121.865 119.600 0.112 0.000 2.120 176 M HA 0.279 4.758 4.480 -0.000 0.000 0.354 176 M C -0.168 176.194 176.300 0.104 0.000 1.287 176 M CA -0.944 54.518 55.300 0.270 0.000 1.103 176 M CB 0.542 33.414 32.600 0.453 0.000 1.623 176 M HN 0.433 nan 8.290 nan 0.000 0.471 177 D N 4.442 124.880 120.400 0.064 0.000 2.414 177 D HA 0.073 4.713 4.640 -0.000 0.000 0.259 177 D C 0.659 176.941 176.300 -0.031 0.000 1.269 177 D CA -0.161 53.831 54.000 -0.012 0.000 1.028 177 D CB 0.353 41.137 40.800 -0.026 0.000 1.093 177 D HN 0.739 nan 8.370 nan 0.000 0.545 178 R N -0.841 119.549 120.500 -0.183 0.000 2.280 178 R HA -0.058 4.282 4.340 -0.000 0.000 0.207 178 R C 0.519 176.703 176.300 -0.193 0.000 1.043 178 R CA 0.877 56.851 56.100 -0.211 0.000 1.006 178 R CB -0.793 29.332 30.300 -0.291 0.000 0.885 178 R HN 0.551 nan 8.270 nan 0.000 0.467 179 H N -0.134 118.979 119.070 0.071 0.000 2.520 179 H HA 0.279 4.835 4.556 -0.000 0.000 0.284 179 H C 0.660 176.041 175.328 0.089 0.000 1.037 179 H CA 0.055 56.145 56.048 0.069 0.000 1.168 179 H CB 1.132 30.925 29.762 0.051 0.000 1.497 179 H HN 0.503 nan 8.280 nan 0.000 0.547 180 G N 1.261 110.174 108.800 0.188 0.000 2.147 180 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.244 180 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.244 180 G C -0.467 174.562 174.900 0.215 0.000 1.005 180 G CA -0.318 44.902 45.100 0.199 0.000 0.713 180 G HN 0.384 nan 8.290 nan 0.000 0.515 181 N N 0.063 118.885 118.700 0.204 0.000 2.455 181 N HA 0.267 5.007 4.740 -0.000 0.000 0.280 181 N C -0.368 175.286 175.510 0.241 0.000 1.055 181 N CA -0.296 52.871 53.050 0.194 0.000 0.961 181 N CB 1.243 39.809 38.487 0.131 0.000 1.121 181 N HN 0.417 nan 8.380 nan 0.000 0.476 182 W N 3.325 124.660 121.300 0.059 0.000 2.331 182 W HA 0.077 4.737 4.660 -0.000 0.000 0.306 182 W C 0.243 176.734 176.519 -0.048 0.000 1.162 182 W CA -0.336 57.046 57.345 0.062 0.000 1.232 182 W CB 0.169 29.706 29.460 0.130 0.000 1.235 182 W HN 0.671 nan 8.180 nan 0.000 0.479 183 N N 3.632 121.880 118.700 -0.753 0.000 2.727 183 N HA -0.271 4.469 4.740 -0.000 0.000 0.251 183 N C -0.125 175.088 175.510 -0.495 0.000 1.040 183 N CA 1.395 53.876 53.050 -0.948 0.000 0.712 183 N CB -1.093 36.451 38.487 -1.571 0.000 0.912 183 N HN 0.729 nan 8.380 nan 0.000 0.545 184 Q N -1.196 118.429 119.800 -0.291 0.000 2.140 184 Q HA 0.097 4.437 4.340 -0.000 0.000 0.227 184 Q C -0.120 175.803 176.000 -0.129 0.000 0.798 184 Q CA -0.187 55.518 55.803 -0.163 0.000 0.987 184 Q CB 0.536 29.233 28.738 -0.069 0.000 1.161 184 Q HN 0.736 nan 8.270 nan 0.000 0.480 185 Q N 0.191 119.896 119.800 -0.159 0.000 2.226 185 Q HA 0.344 4.684 4.340 -0.000 0.000 0.256 185 Q C -0.603 175.322 176.000 -0.125 0.000 0.962 185 Q CA -0.808 54.927 55.803 -0.113 0.000 0.887 185 Q CB 1.018 29.701 28.738 -0.091 0.000 1.282 185 Q HN -0.154 nan 8.270 nan 0.000 0.449 186 N N 2.085 120.736 118.700 -0.081 0.000 2.401 186 N HA 0.132 4.871 4.740 -0.000 0.000 0.255 186 N C -0.497 174.981 175.510 -0.053 0.000 1.110 186 N CA -0.105 52.905 53.050 -0.066 0.000 0.949 186 N CB 0.388 38.850 38.487 -0.042 0.000 1.110 186 N HN 0.741 nan 8.380 nan 0.000 0.490 187 L N 1.991 123.184 121.223 -0.050 0.000 2.769 187 L HA 0.291 4.631 4.340 -0.000 0.000 0.240 187 L C 0.042 176.915 176.870 0.004 0.000 1.163 187 L CA -0.280 54.544 54.840 -0.026 0.000 0.962 187 L CB -0.286 41.758 42.059 -0.025 0.000 1.258 187 L HN 0.470 nan 8.230 nan 0.000 0.513 188 N N 1.167 119.869 118.700 0.003 0.000 2.498 188 N HA 0.497 5.237 4.740 -0.000 0.000 0.287 188 N C 0.548 176.065 175.510 0.013 0.000 1.097 188 N CA 0.668 53.726 53.050 0.014 0.000 0.973 188 N CB 1.856 40.350 38.487 0.012 0.000 1.153 188 N HN 0.194 nan 8.380 nan 0.000 0.472 189 G N 1.575 110.387 108.800 0.020 0.000 2.725 189 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 189 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 189 G C -3.015 171.899 174.900 0.023 0.000 1.357 189 G CA -1.027 44.084 45.100 0.018 0.000 0.866 189 G HN 0.453 nan 8.290 nan 0.000 0.548 190 P HA 0.508 nan 4.420 nan 0.000 0.276 190 P C -0.090 177.221 177.300 0.018 0.000 1.235 190 P CA 0.006 63.120 63.100 0.022 0.000 0.772 190 P CB 0.672 32.382 31.700 0.017 0.000 0.871 191 L N 2.045 123.282 121.223 0.023 0.000 2.342 191 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 191 L C 0.794 177.674 176.870 0.016 0.000 1.008 191 L CA -0.826 54.024 54.840 0.017 0.000 0.818 191 L CB 1.546 43.616 42.059 0.018 0.000 1.296 191 L HN 0.217 nan 8.230 nan 0.000 0.427 192 T N -0.230 114.329 114.554 0.009 0.000 2.940 192 T HA -0.067 4.283 4.350 -0.000 0.000 0.309 192 T C 0.852 175.559 174.700 0.011 0.000 1.056 192 T CA -0.035 62.069 62.100 0.007 0.000 1.137 192 T CB 0.979 69.849 68.868 0.003 0.000 0.976 192 T HN 0.731 nan 8.240 nan 0.000 0.547 193 D N 1.979 122.385 120.400 0.010 0.000 2.149 193 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 193 D C 2.040 178.352 176.300 0.019 0.000 1.001 193 D CA 1.677 55.684 54.000 0.012 0.000 0.849 193 D CB 0.049 40.849 40.800 0.000 0.000 0.939 193 D HN 0.726 nan 8.370 nan 0.000 0.449 194 K N 0.220 120.627 120.400 0.011 0.000 2.147 194 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 194 K C 2.242 178.845 176.600 0.005 0.000 1.049 194 K CA 1.326 57.618 56.287 0.009 0.000 0.936 194 K CB -0.463 32.039 32.500 0.003 0.000 0.722 194 K HN 0.275 nan 8.250 nan 0.000 0.446 195 I N 1.300 121.870 120.570 -0.001 0.000 2.286 195 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 195 I C 2.224 178.329 176.117 -0.019 0.000 1.115 195 I CA 1.223 62.512 61.300 -0.019 0.000 1.392 195 I CB -0.183 37.803 38.000 -0.024 0.000 1.065 195 I HN 0.142 nan 8.210 nan 0.000 0.418 196 L N -0.290 120.950 121.223 0.028 0.000 2.463 196 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 196 L C 2.548 179.533 176.870 0.192 0.000 1.088 196 L CA 0.146 55.044 54.840 0.097 0.000 0.849 196 L CB -0.253 41.920 42.059 0.190 0.000 1.012 196 L HN 0.111 nan 8.230 nan 0.000 0.468 197 R N 1.021 121.596 120.500 0.124 0.000 2.096 197 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 197 R C 2.122 178.514 176.300 0.153 0.000 1.127 197 R CA 1.485 57.672 56.100 0.145 0.000 0.968 197 R CB -0.569 29.773 30.300 0.071 0.000 0.861 197 R HN 0.171 nan 8.270 nan 0.000 0.440 198 L N 0.155 121.419 121.223 0.068 0.000 1.989 198 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 198 L C 2.170 179.033 176.870 -0.013 0.000 1.071 198 L CA 2.532 57.378 54.840 0.009 0.000 0.749 198 L CB -1.357 40.682 42.059 -0.034 0.000 0.890 198 L HN 0.326 nan 8.230 nan 0.000 0.431 199 G N -1.709 107.093 108.800 0.003 0.000 2.476 199 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.218 199 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.218 199 G C 1.610 176.646 174.900 0.227 0.000 1.164 199 G CA 1.224 46.340 45.100 0.027 0.000 0.768 199 G HN 0.572 nan 8.290 nan 0.000 0.560 200 Y N 1.898 122.349 120.300 0.253 0.000 2.128 200 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 200 Y C 2.493 178.402 175.900 0.015 0.000 1.154 200 Y CA 2.190 60.363 58.100 0.121 0.000 1.149 200 Y CB -0.172 38.321 38.460 0.056 0.000 0.976 200 Y HN 0.203 nan 8.280 nan 0.000 0.505 201 D N -0.139 120.239 120.400 -0.035 0.000 2.117 201 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 201 D C 2.261 178.438 176.300 -0.205 0.000 0.987 201 D CA 1.372 55.294 54.000 -0.130 0.000 0.829 201 D CB -0.285 40.521 40.800 0.010 0.000 0.961 201 D HN 0.405 nan 8.370 nan 0.000 0.460 202 R N -0.179 120.192 120.500 -0.214 0.000 2.091 202 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 202 R C 2.217 178.378 176.300 -0.231 0.000 1.136 202 R CA 1.137 57.054 56.100 -0.306 0.000 0.959 202 R CB -0.236 29.664 30.300 -0.665 0.000 0.856 202 R HN 0.119 nan 8.270 nan 0.000 0.437 203 M N 0.073 119.535 119.600 -0.229 0.000 2.200 203 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 203 M C 2.022 178.169 176.300 -0.254 0.000 1.066 203 M CA 1.600 56.788 55.300 -0.187 0.000 1.127 203 M CB 0.030 32.545 32.600 -0.141 0.000 1.379 203 M HN 0.152 nan 8.290 nan 0.000 0.420 204 A N -0.431 122.135 122.820 -0.423 0.000 1.968 204 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 204 A C 2.298 179.759 177.584 -0.204 0.000 1.169 204 A CA 1.433 53.232 52.037 -0.396 0.000 0.638 204 A CB -1.189 17.420 19.000 -0.651 0.000 0.812 204 A HN 0.577 nan 8.150 nan 0.000 0.446 205 A N 0.440 123.163 122.820 -0.163 0.000 1.883 205 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 205 A C 2.093 179.647 177.584 -0.050 0.000 1.186 205 A CA 1.607 53.598 52.037 -0.077 0.000 0.624 205 A CB -0.637 18.337 19.000 -0.042 0.000 0.822 205 A HN 0.506 nan 8.150 nan 0.000 0.444 206 I N -1.093 119.447 120.570 -0.050 0.000 2.113 206 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 206 I C 2.673 178.754 176.117 -0.060 0.000 1.070 206 I CA 1.863 63.142 61.300 -0.035 0.000 1.332 206 I CB -0.375 37.611 38.000 -0.024 0.000 1.044 206 I HN 0.307 nan 8.210 nan 0.000 0.402 207 R N 1.620 122.069 120.500 -0.085 0.000 2.096 207 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 207 R C 1.769 178.031 176.300 -0.063 0.000 1.139 207 R CA 2.047 58.098 56.100 -0.082 0.000 0.952 207 R CB -0.828 29.414 30.300 -0.098 0.000 0.854 207 R HN 0.327 nan 8.270 nan 0.000 0.436 208 D N -0.200 120.163 120.400 -0.062 0.000 2.149 208 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 208 D C 1.639 177.919 176.300 -0.033 0.000 0.990 208 D CA 1.736 55.710 54.000 -0.043 0.000 0.839 208 D CB -0.314 40.462 40.800 -0.040 0.000 0.948 208 D HN 0.429 nan 8.370 nan 0.000 0.460 209 A N 0.552 123.353 122.820 -0.031 0.000 1.872 209 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 209 A C 2.372 179.939 177.584 -0.028 0.000 1.187 209 A CA 1.724 53.748 52.037 -0.022 0.000 0.614 209 A CB -0.540 18.451 19.000 -0.013 0.000 0.826 209 A HN 0.225 nan 8.150 nan 0.000 0.442 210 V N -3.445 116.445 119.914 -0.039 0.000 3.235 210 V HA 0.502 4.622 4.120 -0.000 0.000 0.259 210 V C 1.234 177.300 176.094 -0.046 0.000 1.133 210 V CA 0.517 62.790 62.300 -0.046 0.000 1.128 210 V CB -1.376 30.410 31.823 -0.062 0.000 0.757 210 V HN 1.746 nan 8.190 nan 0.000 0.469 211 G N 1.216 109.990 108.800 -0.044 0.000 2.760 211 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.246 211 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.246 211 G C -1.298 173.574 174.900 -0.048 0.000 1.359 211 G CA -0.059 45.016 45.100 -0.041 0.000 0.861 211 G HN 0.366 nan 8.290 nan 0.000 0.541 212 P HA 0.133 nan 4.420 nan 0.000 0.231 212 P C 0.477 177.748 177.300 -0.049 0.000 1.168 212 P CA 1.374 64.449 63.100 -0.041 0.000 0.779 212 P CB 0.214 31.897 31.700 -0.028 0.000 0.844 213 D N -0.444 119.925 120.400 -0.053 0.000 2.368 213 D HA 0.109 4.749 4.640 -0.000 0.000 0.218 213 D C 0.111 176.357 176.300 -0.089 0.000 1.112 213 D CA 0.092 54.056 54.000 -0.060 0.000 0.834 213 D CB 0.773 41.547 40.800 -0.044 0.000 0.953 213 D HN 0.039 nan 8.370 nan 0.000 0.505 214 V N 1.794 121.646 119.914 -0.103 0.000 2.398 214 V HA 0.136 4.256 4.120 -0.000 0.000 0.286 214 V C 0.148 176.126 176.094 -0.193 0.000 1.026 214 V CA -0.886 61.331 62.300 -0.138 0.000 0.868 214 V CB 2.193 33.950 31.823 -0.110 0.000 0.982 214 V HN -0.081 nan 8.190 nan 0.000 0.443 215 D N 4.472 124.689 120.400 -0.306 0.000 2.345 215 D HA 0.426 5.066 4.640 -0.000 0.000 0.247 215 D C -0.291 175.799 176.300 -0.349 0.000 1.108 215 D CA 0.238 53.975 54.000 -0.438 0.000 0.894 215 D CB 1.921 42.106 40.800 -1.025 0.000 1.203 215 D HN 0.326 nan 8.370 nan 0.000 0.430 216 I N 2.868 123.287 120.570 -0.252 0.000 2.389 216 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 216 I C 0.001 175.986 176.117 -0.220 0.000 0.999 216 I CA -0.651 60.520 61.300 -0.215 0.000 1.129 216 I CB 1.449 39.363 38.000 -0.143 0.000 1.288 216 I HN 0.067 nan 8.210 nan 0.000 0.444 217 I N 5.602 125.977 120.570 -0.325 0.000 2.331 217 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 217 I C 0.421 176.436 176.117 -0.171 0.000 0.998 217 I CA -0.409 60.667 61.300 -0.373 0.000 1.267 217 I CB 1.622 39.200 38.000 -0.703 0.000 1.386 217 I HN 0.584 nan 8.210 nan 0.000 0.476 218 A N 5.380 128.181 122.820 -0.032 0.000 2.252 218 A HA 0.514 4.834 4.320 -0.000 0.000 0.309 218 A C -0.322 177.370 177.584 0.180 0.000 1.285 218 A CA -0.391 51.718 52.037 0.121 0.000 0.900 218 A CB 0.522 19.636 19.000 0.191 0.000 1.157 218 A HN 0.732 nan 8.150 nan 0.000 0.536 219 E N 2.830 123.080 120.200 0.084 0.000 2.166 219 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 219 E C 0.060 176.623 176.600 -0.062 0.000 0.941 219 E CA -0.485 55.885 56.400 -0.050 0.000 0.784 219 E CB 0.804 30.409 29.700 -0.158 0.000 1.115 219 E HN 0.465 nan 8.360 nan 0.000 0.399 220 M N 2.216 121.722 119.600 -0.157 0.000 2.304 220 M HA 0.157 4.636 4.480 -0.000 0.000 0.281 220 M C -0.040 176.100 176.300 -0.267 0.000 1.014 220 M CA 0.218 55.445 55.300 -0.121 0.000 1.054 220 M CB -1.126 31.419 32.600 -0.092 0.000 1.551 220 M HN 0.872 nan 8.290 nan 0.000 0.548 221 H N 0.526 119.378 119.070 -0.364 0.000 3.179 221 H HA -0.168 4.388 4.556 -0.000 0.000 0.250 221 H C 0.862 175.851 175.328 -0.565 0.000 1.142 221 H CA 0.758 56.431 56.048 -0.626 0.000 1.165 221 H CB -1.723 27.172 29.762 -1.446 0.000 1.253 221 H HN 0.567 nan 8.280 nan 0.000 0.325 222 A N -0.967 121.714 122.820 -0.231 0.000 2.783 222 A HA -0.287 4.033 4.320 -0.000 0.000 0.292 222 A C 1.199 178.820 177.584 0.060 0.000 1.495 222 A CA 1.470 53.453 52.037 -0.089 0.000 0.787 222 A CB -2.196 16.772 19.000 -0.053 0.000 1.017 222 A HN 0.449 nan 8.150 nan 0.000 0.516 223 F N 0.556 120.518 119.950 0.021 0.000 2.416 223 F HA 0.066 4.593 4.527 -0.000 0.000 0.296 223 F C 1.987 177.762 175.800 -0.042 0.000 1.099 223 F CA 1.212 59.193 58.000 -0.031 0.000 1.427 223 F CB -0.962 37.984 39.000 -0.090 0.000 1.079 223 F HN 0.516 nan 8.300 nan 0.000 0.536 224 T N -0.701 113.936 114.554 0.138 0.000 2.849 224 T HA 0.388 4.737 4.350 -0.000 0.000 0.284 224 T C -0.119 174.614 174.700 0.054 0.000 1.004 224 T CA -0.821 61.323 62.100 0.073 0.000 1.021 224 T CB 1.711 70.615 68.868 0.060 0.000 1.013 224 T HN 0.096 nan 8.240 nan 0.000 0.527 225 D N -0.559 119.868 120.400 0.045 0.000 2.616 225 D HA 0.290 4.930 4.640 -0.000 0.000 0.260 225 D C 1.257 177.579 176.300 0.038 0.000 1.158 225 D CA -0.758 53.263 54.000 0.035 0.000 1.085 225 D CB -0.203 40.615 40.800 0.030 0.000 1.222 225 D HN 0.392 nan 8.370 nan 0.000 0.626 226 T N -0.452 114.121 114.554 0.032 0.000 2.653 226 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 226 T C 1.749 176.480 174.700 0.053 0.000 1.035 226 T CA 2.649 64.772 62.100 0.037 0.000 1.154 226 T CB -0.670 68.215 68.868 0.028 0.000 0.862 226 T HN 0.540 nan 8.240 nan 0.000 0.441 227 T N 2.132 116.714 114.554 0.047 0.000 2.701 227 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 227 T C 2.535 177.279 174.700 0.073 0.000 1.040 227 T CA 1.648 63.779 62.100 0.051 0.000 1.147 227 T CB -0.467 68.423 68.868 0.037 0.000 0.865 227 T HN 0.618 nan 8.240 nan 0.000 0.426 228 S N 1.981 117.726 115.700 0.075 0.000 2.406 228 S HA 0.110 4.580 4.470 -0.000 0.000 0.228 228 S C 2.433 177.133 174.600 0.167 0.000 1.020 228 S CA 0.752 59.011 58.200 0.100 0.000 0.965 228 S CB -0.589 62.652 63.200 0.069 0.000 0.798 228 S HN 0.488 nan 8.310 nan 0.000 0.488 229 A N 2.116 125.031 122.820 0.158 0.000 1.902 229 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 229 A C 2.179 179.953 177.584 0.316 0.000 1.181 229 A CA 1.398 53.580 52.037 0.241 0.000 0.623 229 A CB -0.817 18.243 19.000 0.100 0.000 0.818 229 A HN 0.549 nan 8.150 nan 0.000 0.443 230 I N -0.851 119.835 120.570 0.193 0.000 2.226 230 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 230 I C 2.809 178.997 176.117 0.120 0.000 1.100 230 I CA 1.729 63.118 61.300 0.149 0.000 1.374 230 I CB -0.318 37.736 38.000 0.090 0.000 1.057 230 I HN 0.503 nan 8.210 nan 0.000 0.413 231 Q N 0.420 120.296 119.800 0.127 0.000 2.050 231 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 231 Q C 2.287 178.369 176.000 0.136 0.000 0.980 231 Q CA 2.001 57.867 55.803 0.105 0.000 0.840 231 Q CB -0.133 28.667 28.738 0.105 0.000 0.898 231 Q HN 0.429 nan 8.270 nan 0.000 0.424 232 F N 0.201 120.185 119.950 0.057 0.000 2.146 232 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 232 F C 1.949 177.731 175.800 -0.031 0.000 1.096 232 F CA 1.721 59.749 58.000 0.047 0.000 1.275 232 F CB -0.735 38.330 39.000 0.109 0.000 1.008 232 F HN 0.126 nan 8.300 nan 0.000 0.480 233 G N 0.170 108.908 108.800 -0.104 0.000 2.418 233 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 233 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 233 G C 1.875 176.575 174.900 -0.333 0.000 1.158 233 G CA 0.641 45.467 45.100 -0.458 0.000 0.771 233 G HN 0.300 nan 8.290 nan 0.000 0.545 234 R N -0.552 119.850 120.500 -0.163 0.000 2.120 234 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 234 R C 2.700 178.894 176.300 -0.178 0.000 1.123 234 R CA 1.277 57.297 56.100 -0.133 0.000 0.975 234 R CB -0.304 29.955 30.300 -0.069 0.000 0.866 234 R HN 0.385 nan 8.270 nan 0.000 0.446 235 M N 0.309 119.772 119.600 -0.227 0.000 2.132 235 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 235 M C 2.173 178.344 176.300 -0.214 0.000 1.065 235 M CA 1.540 56.688 55.300 -0.253 0.000 1.122 235 M CB -0.144 32.316 32.600 -0.234 0.000 1.365 235 M HN 0.191 nan 8.290 nan 0.000 0.411 236 I N -3.052 117.302 120.570 -0.360 0.000 3.684 236 I HA 0.060 4.230 4.170 -0.000 0.000 0.304 236 I C 1.409 177.398 176.117 -0.213 0.000 1.278 236 I CA 0.357 61.489 61.300 -0.280 0.000 1.272 236 I CB -0.454 37.221 38.000 -0.543 0.000 1.029 236 I HN 0.204 nan 8.210 nan 0.000 0.458 237 E N 2.506 122.583 120.200 -0.205 0.000 2.114 237 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 237 E C 1.951 178.498 176.600 -0.089 0.000 1.008 237 E CA 2.246 58.559 56.400 -0.146 0.000 0.810 237 E CB -0.133 29.496 29.700 -0.119 0.000 0.739 237 E HN 0.825 nan 8.360 nan 0.000 0.456 238 E N 0.592 120.758 120.200 -0.058 0.000 2.338 238 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 238 E C 1.621 178.206 176.600 -0.024 0.000 1.007 238 E CA 0.683 57.067 56.400 -0.026 0.000 0.849 238 E CB -0.185 29.516 29.700 0.001 0.000 0.774 238 E HN 0.292 nan 8.360 nan 0.000 0.506 239 L N 0.614 121.811 121.223 -0.043 0.000 2.591 239 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 239 L C 1.040 177.871 176.870 -0.065 0.000 1.133 239 L CA 0.220 55.022 54.840 -0.063 0.000 0.880 239 L CB -0.303 41.692 42.059 -0.107 0.000 1.033 239 L HN 0.390 nan 8.230 nan 0.000 0.450 240 G N 1.532 110.301 108.800 -0.053 0.000 2.324 240 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.292 240 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.292 240 G C 0.044 174.929 174.900 -0.025 0.000 1.079 240 G CA -0.431 44.650 45.100 -0.031 0.000 1.026 240 G HN 0.132 nan 8.290 nan 0.000 0.506 241 I N 0.364 120.906 120.570 -0.047 0.000 2.556 241 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 241 I C 1.668 177.808 176.117 0.038 0.000 1.114 241 I CA -0.755 60.519 61.300 -0.043 0.000 1.418 241 I CB 0.312 38.246 38.000 -0.110 0.000 1.394 241 I HN 0.132 nan 8.210 nan 0.000 0.552 242 F N 7.595 127.445 119.950 -0.167 0.000 2.060 242 F HA -0.128 4.399 4.527 -0.000 0.000 0.295 242 F C 0.588 176.377 175.800 -0.017 0.000 1.120 242 F CA 1.207 59.115 58.000 -0.154 0.000 1.205 242 F CB 0.023 38.822 39.000 -0.335 0.000 0.986 242 F HN 0.533 nan 8.300 nan 0.000 0.470 243 Y N -4.404 115.901 120.300 0.008 0.000 2.705 243 Y HA 0.478 5.027 4.550 -0.000 0.000 0.332 243 Y C -1.828 174.127 175.900 0.092 0.000 1.221 243 Y CA -2.362 55.722 58.100 -0.027 0.000 1.059 243 Y CB 0.379 38.767 38.460 -0.120 0.000 1.298 243 Y HN -0.124 nan 8.280 nan 0.000 0.459 244 Y N 1.981 122.389 120.300 0.181 0.000 2.363 244 Y HA 0.440 4.990 4.550 -0.000 0.000 0.325 244 Y C -0.756 175.206 175.900 0.103 0.000 0.984 244 Y CA -1.937 56.216 58.100 0.089 0.000 1.248 244 Y CB 1.253 39.747 38.460 0.057 0.000 1.116 244 Y HN 0.847 nan 8.280 nan 0.000 0.470 245 E N 4.519 124.785 120.200 0.110 0.000 2.216 245 E HA 0.239 4.589 4.350 -0.000 0.000 0.279 245 E C -0.469 176.025 176.600 -0.177 0.000 0.997 245 E CA -0.251 56.151 56.400 0.004 0.000 0.817 245 E CB 0.605 30.350 29.700 0.075 0.000 1.096 245 E HN 0.734 nan 8.360 nan 0.000 0.393 246 E N 2.896 122.987 120.200 -0.183 0.000 2.228 246 E HA -0.171 4.179 4.350 -0.000 0.000 0.213 246 E C -1.803 174.635 176.600 -0.271 0.000 1.282 246 E CA 0.143 56.416 56.400 -0.211 0.000 0.707 246 E CB -0.519 29.071 29.700 -0.183 0.000 1.150 246 E HN 0.566 nan 8.360 nan 0.000 0.362 247 P HA -0.081 nan 4.420 nan 0.000 0.220 247 P C 0.680 177.874 177.300 -0.176 0.000 1.148 247 P CA 1.007 63.855 63.100 -0.420 0.000 0.803 247 P CB 0.426 31.784 31.700 -0.570 0.000 0.782 248 V N -0.628 119.208 119.914 -0.130 0.000 3.188 248 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 248 V C -0.492 175.570 176.094 -0.054 0.000 1.232 248 V CA -1.502 60.764 62.300 -0.057 0.000 1.043 248 V CB 2.260 34.071 31.823 -0.021 0.000 1.068 248 V HN -0.047 nan 8.190 nan 0.000 0.439 249 M N 4.769 124.355 119.600 -0.023 0.000 2.240 249 M HA 0.516 4.996 4.480 -0.000 0.000 0.333 249 M C -1.848 174.451 176.300 -0.001 0.000 1.110 249 M CA -0.885 54.400 55.300 -0.026 0.000 1.173 249 M CB 0.832 33.431 32.600 -0.001 0.000 1.458 249 M HN 0.451 nan 8.290 nan 0.000 0.458 250 P HA 0.141 nan 4.420 nan 0.000 0.257 250 P C 1.101 178.481 177.300 0.134 0.000 1.281 250 P CA 0.400 63.567 63.100 0.111 0.000 0.826 250 P CB 0.149 31.797 31.700 -0.087 0.000 1.237 251 L N -0.669 120.580 121.223 0.043 0.000 2.093 251 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 251 L C 1.194 178.066 176.870 0.003 0.000 1.085 251 L CA 1.001 55.852 54.840 0.018 0.000 0.755 251 L CB -0.549 41.515 42.059 0.008 0.000 0.904 251 L HN 0.058 nan 8.230 nan 0.000 0.435 252 N N -0.214 118.487 118.700 0.001 0.000 2.558 252 N HA 0.173 4.913 4.740 -0.000 0.000 0.242 252 N C -2.031 173.444 175.510 -0.059 0.000 0.979 252 N CA -2.127 50.902 53.050 -0.035 0.000 0.931 252 N CB 1.508 39.981 38.487 -0.025 0.000 1.122 252 N HN -0.200 nan 8.380 nan 0.000 0.508 253 P HA -0.038 nan 4.420 nan 0.000 0.221 253 P C 0.811 177.970 177.300 -0.235 0.000 1.145 253 P CA 0.741 63.591 63.100 -0.416 0.000 0.795 253 P CB 0.289 31.432 31.700 -0.928 0.000 0.775 254 A N -0.370 122.360 122.820 -0.149 0.000 2.019 254 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 254 A C 2.148 179.710 177.584 -0.036 0.000 1.164 254 A CA 1.340 53.324 52.037 -0.087 0.000 0.644 254 A CB -0.877 18.083 19.000 -0.067 0.000 0.805 254 A HN 0.114 nan 8.150 nan 0.000 0.449 255 Q N -1.281 118.509 119.800 -0.016 0.000 2.079 255 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 255 Q C 2.005 178.024 176.000 0.031 0.000 0.974 255 Q CA 1.685 57.494 55.803 0.011 0.000 0.840 255 Q CB -0.617 28.131 28.738 0.017 0.000 0.898 255 Q HN 0.685 nan 8.270 nan 0.000 0.430 256 M N 1.142 120.781 119.600 0.065 0.000 2.108 256 M HA -0.180 4.299 4.480 -0.000 0.000 0.261 256 M C 1.888 178.228 176.300 0.067 0.000 1.066 256 M CA 1.560 56.918 55.300 0.096 0.000 1.107 256 M CB -0.147 32.605 32.600 0.253 0.000 1.356 256 M HN -0.074 nan 8.290 nan 0.000 0.406 257 K N -0.064 120.359 120.400 0.038 0.000 2.103 257 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 257 K C 2.011 178.623 176.600 0.021 0.000 1.048 257 K CA 1.982 58.280 56.287 0.018 0.000 0.930 257 K CB -0.566 31.922 32.500 -0.020 0.000 0.716 257 K HN 0.521 nan 8.250 nan 0.000 0.444 258 Q N -0.123 119.687 119.800 0.018 0.000 2.084 258 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 258 Q C 1.809 177.831 176.000 0.037 0.000 0.978 258 Q CA 1.801 57.617 55.803 0.022 0.000 0.844 258 Q CB -0.195 28.553 28.738 0.017 0.000 0.898 258 Q HN 0.142 nan 8.270 nan 0.000 0.426 259 V N 0.848 120.790 119.914 0.047 0.000 2.295 259 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 259 V C 2.335 178.478 176.094 0.081 0.000 1.049 259 V CA 1.831 64.175 62.300 0.073 0.000 1.024 259 V CB -1.382 30.480 31.823 0.066 0.000 0.648 259 V HN 0.543 nan 8.190 nan 0.000 0.447 260 A N -0.091 122.768 122.820 0.066 0.000 1.933 260 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 260 A C 1.967 179.579 177.584 0.046 0.000 1.175 260 A CA 2.047 54.121 52.037 0.062 0.000 0.628 260 A CB -0.632 18.399 19.000 0.051 0.000 0.814 260 A HN 0.541 nan 8.150 nan 0.000 0.444 261 D N -0.382 120.040 120.400 0.036 0.000 2.178 261 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 261 D C 1.557 177.871 176.300 0.025 0.000 0.980 261 D CA 1.046 55.060 54.000 0.025 0.000 0.842 261 D CB 0.002 40.813 40.800 0.018 0.000 0.948 261 D HN 0.308 nan 8.370 nan 0.000 0.472 262 K N -0.213 120.207 120.400 0.034 0.000 2.360 262 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 262 K C 0.058 176.675 176.600 0.029 0.000 1.049 262 K CA 0.052 56.357 56.287 0.029 0.000 1.049 262 K CB 1.600 34.120 32.500 0.033 0.000 0.881 262 K HN -0.017 nan 8.250 nan 0.000 0.542 263 V N 3.146 123.088 119.914 0.046 0.000 2.448 263 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 263 V C -0.203 175.903 176.094 0.021 0.000 1.025 263 V CA -0.905 61.416 62.300 0.035 0.000 0.859 263 V CB 1.639 33.526 31.823 0.106 0.000 0.988 263 V HN 0.111 nan 8.190 nan 0.000 0.431 264 N N 5.594 124.285 118.700 -0.014 0.000 3.250 264 N HA 0.420 5.160 4.740 -0.000 0.000 0.307 264 N C -0.664 174.833 175.510 -0.022 0.000 1.355 264 N CA 0.228 53.271 53.050 -0.013 0.000 1.192 264 N CB 0.343 38.817 38.487 -0.021 0.000 1.478 264 N HN 0.585 nan 8.380 nan 0.000 0.543 265 I N 0.356 120.925 120.570 -0.001 0.000 2.619 265 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 265 I C -2.421 173.735 176.117 0.065 0.000 1.100 265 I CA -2.315 58.989 61.300 0.006 0.000 1.043 265 I CB 2.773 40.747 38.000 -0.043 0.000 1.239 265 I HN -0.191 nan 8.210 nan 0.000 0.420 266 P HA 0.151 nan 4.420 nan 0.000 0.264 266 P C -0.870 176.492 177.300 0.103 0.000 1.193 266 P CA 0.117 63.244 63.100 0.044 0.000 0.763 266 P CB 0.360 32.055 31.700 -0.009 0.000 0.810 267 L N 2.213 123.475 121.223 0.065 0.000 2.357 267 L HA 0.699 5.039 4.340 -0.000 0.000 0.273 267 L C 0.515 177.365 176.870 -0.033 0.000 1.080 267 L CA -0.732 54.145 54.840 0.060 0.000 0.803 267 L CB 1.235 43.313 42.059 0.033 0.000 1.174 267 L HN 0.357 nan 8.230 nan 0.000 0.443 268 A N 2.135 124.932 122.820 -0.038 0.000 2.386 268 A HA 0.953 5.273 4.320 -0.000 0.000 0.311 268 A C -0.822 176.696 177.584 -0.110 0.000 1.068 268 A CA -0.269 51.689 52.037 -0.132 0.000 0.743 268 A CB 1.896 20.771 19.000 -0.209 0.000 1.258 268 A HN 0.851 nan 8.150 nan 0.000 0.429 269 A N -0.096 122.641 122.820 -0.138 0.000 2.599 269 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 269 A C 0.199 177.710 177.584 -0.122 0.000 1.101 269 A CA 0.098 52.030 52.037 -0.174 0.000 0.674 269 A CB 0.712 19.524 19.000 -0.313 0.000 1.277 269 A HN 2.511 nan 8.150 nan 0.000 0.419 270 G N -0.659 108.058 108.800 -0.137 0.000 3.743 270 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.220 270 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.220 270 G C 0.651 175.536 174.900 -0.026 0.000 0.914 270 G CA 0.865 45.948 45.100 -0.028 0.000 0.851 270 G HN 1.133 nan 8.290 nan 0.000 0.573 271 E N 0.583 120.730 120.200 -0.088 0.000 2.265 271 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 271 E C 1.671 178.233 176.600 -0.063 0.000 0.996 271 E CA 0.588 56.908 56.400 -0.134 0.000 0.832 271 E CB -0.068 29.303 29.700 -0.548 0.000 0.756 271 E HN 0.421 nan 8.360 nan 0.000 0.491 272 R N 0.420 120.791 120.500 -0.215 0.000 2.662 272 R HA 0.409 4.749 4.340 -0.000 0.000 0.396 272 R C -0.436 175.305 176.300 -0.931 0.000 1.096 272 R CA -0.192 55.682 56.100 -0.377 0.000 1.081 272 R CB 0.704 30.898 30.300 -0.177 0.000 1.382 272 R HN 0.126 nan 8.270 nan 0.000 0.580 273 I N 1.031 121.072 120.570 -0.881 0.000 2.406 273 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 273 I C -1.039 174.659 176.117 -0.699 0.000 0.999 273 I CA -1.084 59.618 61.300 -0.997 0.000 1.124 273 I CB 1.356 38.659 38.000 -1.161 0.000 1.289 273 I HN -0.057 nan 8.210 nan 0.000 0.441 274 Y N 4.756 124.962 120.300 -0.157 0.000 2.364 274 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 274 Y C -0.591 175.428 175.900 0.198 0.000 0.975 274 Y CA -1.152 56.919 58.100 -0.050 0.000 1.089 274 Y CB 0.891 39.102 38.460 -0.414 0.000 1.192 274 Y HN 0.470 nan 8.280 nan 0.000 0.454 275 W N 0.239 121.902 121.300 0.604 0.000 3.078 275 W HA -0.228 4.431 4.660 -0.000 0.000 0.258 275 W C 1.106 177.944 176.519 0.532 0.000 0.587 275 W CA -1.322 56.386 57.345 0.604 0.000 0.459 275 W CB -0.431 29.519 29.460 0.817 0.000 2.859 275 W HN 0.716 nan 8.180 nan 0.000 0.416 276 R N -0.416 120.427 120.500 0.572 0.000 2.105 276 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 276 R C 2.108 178.552 176.300 0.239 0.000 1.135 276 R CA 2.397 58.616 56.100 0.198 0.000 0.967 276 R CB -0.311 29.838 30.300 -0.252 0.000 0.861 276 R HN 0.456 nan 8.270 nan 0.000 0.442 277 W N 0.052 121.571 121.300 0.365 0.000 2.358 277 W HA -0.049 4.611 4.660 -0.000 0.000 0.303 277 W C 2.235 178.874 176.519 0.201 0.000 1.208 277 W CA 1.182 58.690 57.345 0.273 0.000 1.274 277 W CB -0.714 28.938 29.460 0.319 0.000 1.138 277 W HN 0.300 nan 8.180 nan 0.000 0.515 278 G N -0.537 108.527 108.800 0.441 0.000 2.418 278 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 278 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 278 G C 1.162 176.104 174.900 0.070 0.000 1.158 278 G CA 0.827 46.016 45.100 0.149 0.000 0.771 278 G HN 0.231 nan 8.290 nan 0.000 0.545 279 Y N 0.219 120.645 120.300 0.210 0.000 2.314 279 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 279 Y C 2.825 178.823 175.900 0.164 0.000 1.129 279 Y CA 0.963 59.173 58.100 0.182 0.000 1.201 279 Y CB -0.154 38.353 38.460 0.079 0.000 0.999 279 Y HN 0.041 nan 8.280 nan 0.000 0.541 280 R N 0.778 121.401 120.500 0.205 0.000 2.136 280 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 280 R C -0.816 175.463 176.300 -0.036 0.000 1.131 280 R CA 2.380 58.511 56.100 0.052 0.000 0.937 280 R CB -1.558 28.767 30.300 0.042 0.000 0.863 280 R HN 0.228 nan 8.270 nan 0.000 0.435 281 P HA -0.129 nan 4.420 nan 0.000 0.220 281 P C 0.933 178.014 177.300 -0.364 0.000 1.148 281 P CA 1.359 64.303 63.100 -0.260 0.000 0.803 281 P CB -0.207 31.256 31.700 -0.394 0.000 0.782 282 F N -0.651 119.237 119.950 -0.103 0.000 2.367 282 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 282 F C 2.458 178.172 175.800 -0.144 0.000 1.094 282 F CA 0.704 58.642 58.000 -0.102 0.000 1.409 282 F CB -0.969 37.980 39.000 -0.084 0.000 1.064 282 F HN -0.241 nan 8.300 nan 0.000 0.528 283 L N -0.438 120.733 121.223 -0.086 0.000 2.095 283 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 283 L C 2.219 178.762 176.870 -0.544 0.000 1.080 283 L CA 1.245 55.807 54.840 -0.464 0.000 0.759 283 L CB -0.662 40.879 42.059 -0.863 0.000 0.914 283 L HN 0.103 nan 8.230 nan 0.000 0.439 284 E N 0.826 120.807 120.200 -0.364 0.000 2.106 284 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 284 E C 1.563 178.101 176.600 -0.103 0.000 0.984 284 E CA 1.372 57.658 56.400 -0.189 0.000 0.806 284 E CB -0.166 29.464 29.700 -0.116 0.000 0.750 284 E HN 0.569 nan 8.360 nan 0.000 0.458 285 N N -0.198 118.429 118.700 -0.120 0.000 2.412 285 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 285 N C 1.159 176.647 175.510 -0.035 0.000 1.101 285 N CA 0.988 53.989 53.050 -0.083 0.000 0.881 285 N CB 0.453 38.864 38.487 -0.128 0.000 0.969 285 N HN 0.147 nan 8.380 nan 0.000 0.459 286 G N -0.330 108.456 108.800 -0.024 0.000 2.143 286 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.248 286 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.248 286 G C 0.978 175.898 174.900 0.033 0.000 0.991 286 G CA 0.894 46.004 45.100 0.017 0.000 0.689 286 G HN 0.725 nan 8.290 nan 0.000 0.522 287 S N -1.119 114.613 115.700 0.053 0.000 2.414 287 S HA 0.370 4.840 4.470 -0.000 0.000 0.227 287 S C 1.125 175.771 174.600 0.076 0.000 1.022 287 S CA 0.582 58.830 58.200 0.079 0.000 0.958 287 S CB 0.207 63.482 63.200 0.126 0.000 0.797 287 S HN 0.555 nan 8.310 nan 0.000 0.493 288 L N 1.290 122.561 121.223 0.080 0.000 2.322 288 L HA 0.461 4.801 4.340 -0.000 0.000 0.279 288 L C 0.734 177.605 176.870 0.001 0.000 1.036 288 L CA -0.517 54.338 54.840 0.026 0.000 0.807 288 L CB 1.854 43.922 42.059 0.015 0.000 1.226 288 L HN 0.109 nan 8.230 nan 0.000 0.433 289 S N 0.813 116.487 115.700 -0.044 0.000 2.527 289 S HA 0.179 4.649 4.470 -0.000 0.000 0.227 289 S C 0.205 174.724 174.600 -0.135 0.000 1.059 289 S CA -0.010 58.148 58.200 -0.070 0.000 0.919 289 S CB 0.806 63.959 63.200 -0.080 0.000 0.805 289 S HN 0.323 nan 8.310 nan 0.000 0.500 290 V N 3.607 123.390 119.914 -0.217 0.000 2.588 290 V HA 0.536 4.656 4.120 -0.000 0.000 0.304 290 V C -0.617 175.348 176.094 -0.215 0.000 1.042 290 V CA -0.986 61.123 62.300 -0.320 0.000 0.877 290 V CB 1.577 32.954 31.823 -0.743 0.000 0.996 290 V HN 0.395 nan 8.190 nan 0.000 0.425 291 I N 2.160 122.648 120.570 -0.136 0.000 2.525 291 I HA 0.671 4.841 4.170 -0.000 0.000 0.301 291 I C -0.223 175.876 176.117 -0.031 0.000 0.992 291 I CA -0.402 60.868 61.300 -0.049 0.000 1.162 291 I CB 1.727 39.688 38.000 -0.065 0.000 1.332 291 I HN 0.601 nan 8.210 nan 0.000 0.458 292 Q N 4.338 124.174 119.800 0.061 0.000 2.719 292 Q HA 0.365 4.705 4.340 -0.000 0.000 0.376 292 Q C -2.547 173.567 176.000 0.190 0.000 0.856 292 Q CA -1.716 54.155 55.803 0.114 0.000 1.038 292 Q CB 0.792 29.605 28.738 0.124 0.000 1.418 292 Q HN 0.525 nan 8.270 nan 0.000 0.395 293 P HA -0.029 nan 4.420 nan 0.000 0.275 293 P C -0.606 176.848 177.300 0.256 0.000 1.228 293 P CA 0.056 63.303 63.100 0.245 0.000 0.786 293 P CB 1.089 32.864 31.700 0.126 0.000 0.927 294 D N 2.313 122.901 120.400 0.312 0.000 2.232 294 D HA 0.154 4.794 4.640 -0.000 0.000 0.242 294 D C 1.386 177.851 176.300 0.276 0.000 1.093 294 D CA -0.516 53.690 54.000 0.343 0.000 0.845 294 D CB 0.893 41.967 40.800 0.457 0.000 1.124 294 D HN 0.202 nan 8.370 nan 0.000 0.467 295 I N 2.258 122.957 120.570 0.215 0.000 2.361 295 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 295 I C 2.116 178.355 176.117 0.204 0.000 1.133 295 I CA 0.699 62.107 61.300 0.181 0.000 1.413 295 I CB 0.041 38.111 38.000 0.116 0.000 1.073 295 I HN 0.455 nan 8.210 nan 0.000 0.424 296 C N -0.189 119.235 119.300 0.206 0.000 2.594 296 C HA 0.050 4.510 4.460 -0.000 0.000 0.265 296 C C 2.498 177.596 174.990 0.179 0.000 1.351 296 C CA 0.667 59.793 59.018 0.181 0.000 1.744 296 C CB -0.943 26.894 27.740 0.161 0.000 1.890 296 C HN 0.508 nan 8.230 nan 0.000 0.551 297 T N -1.536 113.153 114.554 0.225 0.000 3.056 297 T HA 0.014 4.364 4.350 -0.000 0.000 0.243 297 T C 1.193 176.053 174.700 0.267 0.000 0.995 297 T CA 0.624 62.843 62.100 0.198 0.000 1.091 297 T CB -0.088 68.914 68.868 0.223 0.000 0.990 297 T HN 0.462 nan 8.240 nan 0.000 0.464 298 C N 1.906 121.443 119.300 0.394 0.000 2.693 298 C HA 0.694 5.154 4.460 -0.000 0.000 0.286 298 C C 1.942 177.350 174.990 0.698 0.000 1.277 298 C CA -0.257 59.097 59.018 0.560 0.000 1.705 298 C CB -1.071 26.999 27.740 0.549 0.000 1.879 298 C HN 0.845 nan 8.230 nan 0.000 0.607 299 G N -0.571 108.610 108.800 0.635 0.000 2.870 299 G HA2 0.410 4.370 3.960 -0.000 0.000 0.216 299 G HA3 0.410 4.370 3.960 -0.000 0.000 0.216 299 G C 0.380 175.633 174.900 0.589 0.000 0.973 299 G CA 0.149 45.726 45.100 0.795 0.000 0.807 299 G HN 1.381 nan 8.290 nan 0.000 0.573 300 G N -0.500 108.529 108.800 0.382 0.000 2.698 300 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.225 300 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.225 300 G C 0.846 175.823 174.900 0.128 0.000 1.345 300 G CA -0.043 45.219 45.100 0.271 0.000 0.871 300 G HN 0.874 nan 8.290 nan 0.000 0.540 301 I N 0.459 121.032 120.570 0.006 0.000 2.252 301 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 301 I C 3.094 179.048 176.117 -0.272 0.000 1.102 301 I CA 2.248 63.373 61.300 -0.292 0.000 1.385 301 I CB -0.584 36.938 38.000 -0.797 0.000 1.064 301 I HN 0.695 nan 8.210 nan 0.000 0.414 302 T N -0.194 114.348 114.554 -0.020 0.000 2.665 302 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 302 T C 1.830 176.406 174.700 -0.207 0.000 1.035 302 T CA 1.897 64.023 62.100 0.043 0.000 1.151 302 T CB -0.216 68.734 68.868 0.137 0.000 0.862 302 T HN 0.278 nan 8.240 nan 0.000 0.438 303 E N 0.331 120.361 120.200 -0.284 0.000 2.122 303 E HA 0.006 4.356 4.350 -0.000 0.000 0.190 303 E C 2.082 178.634 176.600 -0.081 0.000 0.977 303 E CA 0.370 56.585 56.400 -0.308 0.000 0.820 303 E CB -0.292 29.265 29.700 -0.238 0.000 0.770 303 E HN 0.238 nan 8.360 nan 0.000 0.462 304 V N 0.838 120.742 119.914 -0.017 0.000 2.453 304 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 304 V C 2.260 178.309 176.094 -0.076 0.000 1.048 304 V CA 1.721 64.017 62.300 -0.007 0.000 1.049 304 V CB -0.465 31.383 31.823 0.042 0.000 0.672 304 V HN 0.185 nan 8.190 nan 0.000 0.457 305 K N 1.178 121.510 120.400 -0.114 0.000 2.044 305 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 305 K C 2.040 178.582 176.600 -0.096 0.000 1.049 305 K CA 1.808 58.025 56.287 -0.117 0.000 0.927 305 K CB -0.386 32.023 32.500 -0.152 0.000 0.713 305 K HN 0.428 nan 8.250 nan 0.000 0.443 306 K N 0.061 120.396 120.400 -0.109 0.000 2.032 306 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 306 K C 2.197 178.742 176.600 -0.092 0.000 1.048 306 K CA 1.924 58.147 56.287 -0.106 0.000 0.927 306 K CB -0.398 32.007 32.500 -0.157 0.000 0.712 306 K HN 0.160 nan 8.250 nan 0.000 0.441 307 I N 1.142 121.653 120.570 -0.099 0.000 2.091 307 I HA -0.425 3.745 4.170 -0.000 0.000 0.239 307 I C 2.558 178.588 176.117 -0.144 0.000 1.061 307 I CA 1.324 62.536 61.300 -0.146 0.000 1.317 307 I CB -0.583 37.265 38.000 -0.252 0.000 1.031 307 I HN 0.281 nan 8.210 nan 0.000 0.401 308 C N 0.600 119.826 119.300 -0.123 0.000 2.413 308 C HA -0.177 4.283 4.460 -0.000 0.000 0.276 308 C C 2.453 177.424 174.990 -0.032 0.000 1.248 308 C CA 0.809 59.777 59.018 -0.083 0.000 1.742 308 C CB -1.160 26.539 27.740 -0.068 0.000 2.017 308 C HN 0.543 nan 8.230 nan 0.000 0.481 309 D N 0.137 120.518 120.400 -0.031 0.000 2.117 309 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 309 D C 2.021 178.357 176.300 0.060 0.000 0.982 309 D CA 1.059 55.063 54.000 0.007 0.000 0.828 309 D CB -0.539 40.252 40.800 -0.015 0.000 0.967 309 D HN 0.486 nan 8.370 nan 0.000 0.464 310 M N 0.556 120.180 119.600 0.039 0.000 2.117 310 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 310 M C 1.976 178.395 176.300 0.198 0.000 1.065 310 M CA 1.477 56.834 55.300 0.094 0.000 1.114 310 M CB 0.089 32.724 32.600 0.059 0.000 1.361 310 M HN -0.006 nan 8.290 nan 0.000 0.408 311 A N -1.195 121.710 122.820 0.141 0.000 2.019 311 A HA -0.241 4.078 4.320 -0.000 0.000 0.219 311 A C 1.722 179.442 177.584 0.227 0.000 1.164 311 A CA 1.911 54.059 52.037 0.185 0.000 0.644 311 A CB -1.113 17.913 19.000 0.043 0.000 0.805 311 A HN 0.706 nan 8.150 nan 0.000 0.449 312 H N -0.038 119.066 119.070 0.056 0.000 2.421 312 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 312 H C 1.800 177.119 175.328 -0.014 0.000 1.087 312 H CA 1.696 57.756 56.048 0.019 0.000 1.330 312 H CB -0.271 29.490 29.762 -0.001 0.000 1.388 312 H HN 0.163 nan 8.280 nan 0.000 0.526 313 V N -0.230 119.647 119.914 -0.062 0.000 2.568 313 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 313 V C 1.049 176.872 176.094 -0.452 0.000 1.072 313 V CA 1.717 63.824 62.300 -0.321 0.000 1.084 313 V CB -0.692 30.872 31.823 -0.431 0.000 0.676 313 V HN 0.483 nan 8.190 nan 0.000 0.469 314 Y N -0.926 119.347 120.300 -0.045 0.000 2.658 314 Y HA 0.329 4.878 4.550 -0.000 0.000 0.276 314 Y C 0.665 176.544 175.900 -0.036 0.000 1.167 314 Y CA -0.858 57.224 58.100 -0.029 0.000 1.230 314 Y CB -0.206 38.255 38.460 0.002 0.000 1.144 314 Y HN 0.216 nan 8.280 nan 0.000 0.529 315 D N 0.515 120.924 120.400 0.015 0.000 2.751 315 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 315 D C -0.553 175.775 176.300 0.048 0.000 1.149 315 D CA 0.735 54.733 54.000 -0.003 0.000 0.682 315 D CB -0.497 40.291 40.800 -0.020 0.000 1.068 315 D HN 0.153 nan 8.370 nan 0.000 0.429 316 K N 0.090 120.543 120.400 0.088 0.000 2.118 316 K HA 0.565 4.885 4.320 -0.000 0.000 0.267 316 K C 0.943 177.566 176.600 0.040 0.000 0.991 316 K CA -0.434 55.879 56.287 0.044 0.000 0.916 316 K CB 1.057 33.580 32.500 0.038 0.000 1.041 316 K HN 0.239 nan 8.250 nan 0.000 0.455 317 T N -2.543 111.992 114.554 -0.032 0.000 2.948 317 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 317 T C -0.055 174.590 174.700 -0.092 0.000 1.019 317 T CA -0.849 61.222 62.100 -0.048 0.000 1.013 317 T CB 1.223 70.038 68.868 -0.088 0.000 1.117 317 T HN 0.139 nan 8.240 nan 0.000 0.533 318 V N 1.988 121.861 119.914 -0.068 0.000 2.487 318 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 318 V C -0.399 175.684 176.094 -0.019 0.000 1.028 318 V CA -0.766 61.516 62.300 -0.030 0.000 0.860 318 V CB 1.453 33.299 31.823 0.038 0.000 0.991 318 V HN 0.985 nan 8.190 nan 0.000 0.427 319 Q N 5.025 124.825 119.800 -0.001 0.000 2.413 319 Q HA 0.351 4.691 4.340 -0.000 0.000 0.258 319 Q C -0.768 175.319 176.000 0.145 0.000 1.037 319 Q CA -0.745 55.123 55.803 0.107 0.000 0.764 319 Q CB 1.315 30.154 28.738 0.169 0.000 1.217 319 Q HN 0.630 nan 8.270 nan 0.000 0.490 320 I N 3.996 124.668 120.570 0.170 0.000 2.826 320 I HA -0.127 4.043 4.170 -0.000 0.000 0.295 320 I C 0.887 177.086 176.117 0.136 0.000 1.213 320 I CA 0.664 62.050 61.300 0.143 0.000 1.436 320 I CB -0.250 37.825 38.000 0.125 0.000 1.348 320 I HN 0.596 nan 8.210 nan 0.000 0.570 321 H N 6.674 125.814 119.070 0.116 0.000 2.767 321 H HA 0.342 4.898 4.556 -0.000 0.000 0.316 321 H C -1.326 174.091 175.328 0.149 0.000 1.059 321 H CA -0.308 55.829 56.048 0.148 0.000 1.461 321 H CB 1.097 30.974 29.762 0.191 0.000 1.475 321 H HN 0.299 nan 8.280 nan 0.000 0.531 322 V N 6.341 126.009 119.914 -0.411 0.000 2.409 322 V HA 0.128 4.248 4.120 -0.000 0.000 0.290 322 V C -0.309 175.698 176.094 -0.144 0.000 1.017 322 V CA -0.661 61.522 62.300 -0.195 0.000 0.841 322 V CB 1.101 32.855 31.823 -0.115 0.000 1.003 322 V HN 0.870 nan 8.190 nan 0.000 0.426 323 C N 4.646 123.925 119.300 -0.036 0.000 3.482 323 C HA 0.801 5.261 4.460 -0.000 0.000 0.208 323 C C 0.739 176.011 174.990 0.469 0.000 1.306 323 C CA 0.403 59.509 59.018 0.148 0.000 1.254 323 C CB -0.797 26.941 27.740 -0.003 0.000 1.832 323 C HN 1.088 nan 8.230 nan 0.000 0.554 324 G N 0.986 110.091 108.800 0.508 0.000 2.933 324 G HA2 0.694 4.654 3.960 -0.000 0.000 0.203 324 G HA3 0.694 4.654 3.960 -0.000 0.000 0.203 324 G C 0.127 175.417 174.900 0.649 0.000 1.170 324 G CA 0.320 45.719 45.100 0.499 0.000 0.880 324 G HN 0.782 nan 8.290 nan 0.000 0.573 325 G N -0.636 108.430 108.800 0.444 0.000 2.525 325 G HA2 0.505 4.465 3.960 -0.000 0.000 0.287 325 G HA3 0.505 4.465 3.960 -0.000 0.000 0.287 325 G C -1.442 173.648 174.900 0.317 0.000 1.350 325 G CA -0.605 44.755 45.100 0.434 0.000 1.039 325 G HN 0.293 nan 8.290 nan 0.000 0.513 326 P HA -0.063 nan 4.420 nan 0.000 0.218 326 P C 1.892 179.317 177.300 0.208 0.000 1.148 326 P CA 0.733 63.971 63.100 0.231 0.000 0.822 326 P CB 0.138 31.968 31.700 0.216 0.000 0.784 327 I N -1.099 119.592 120.570 0.200 0.000 2.226 327 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 327 I C 2.485 178.703 176.117 0.168 0.000 1.100 327 I CA 1.620 63.030 61.300 0.184 0.000 1.374 327 I CB -0.719 37.394 38.000 0.189 0.000 1.057 327 I HN 0.031 nan 8.210 nan 0.000 0.413 328 S N 0.066 115.872 115.700 0.178 0.000 2.359 328 S HA -0.220 4.249 4.470 -0.000 0.000 0.224 328 S C 2.094 176.774 174.600 0.134 0.000 1.035 328 S CA 2.353 60.651 58.200 0.164 0.000 1.018 328 S CB -0.356 62.959 63.200 0.192 0.000 0.876 328 S HN 0.428 nan 8.310 nan 0.000 0.448 329 T N 2.189 116.823 114.554 0.133 0.000 2.652 329 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 329 T C 2.044 176.719 174.700 -0.041 0.000 1.039 329 T CA 1.548 63.688 62.100 0.066 0.000 1.153 329 T CB -0.890 68.016 68.868 0.064 0.000 0.863 329 T HN 0.564 nan 8.240 nan 0.000 0.428 330 A N 1.514 124.334 122.820 -0.001 0.000 1.873 330 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 330 A C 2.699 180.292 177.584 0.016 0.000 1.193 330 A CA 2.428 54.428 52.037 -0.062 0.000 0.629 330 A CB -1.264 17.777 19.000 0.068 0.000 0.826 330 A HN 0.542 nan 8.150 nan 0.000 0.447 331 V N -2.436 117.547 119.914 0.114 0.000 2.515 331 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 331 V C 2.519 178.658 176.094 0.076 0.000 1.058 331 V CA 1.830 64.214 62.300 0.141 0.000 1.064 331 V CB -1.513 30.372 31.823 0.103 0.000 0.675 331 V HN 0.588 nan 8.190 nan 0.000 0.461 332 A N 1.092 123.945 122.820 0.054 0.000 1.883 332 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 332 A C 2.255 179.827 177.584 -0.021 0.000 1.186 332 A CA 2.299 54.372 52.037 0.060 0.000 0.624 332 A CB -0.768 18.312 19.000 0.132 0.000 0.822 332 A HN 0.601 nan 8.150 nan 0.000 0.444 333 L N -1.360 119.757 121.223 -0.178 0.000 2.083 333 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 333 L C 2.669 179.331 176.870 -0.347 0.000 1.083 333 L CA 1.300 55.911 54.840 -0.381 0.000 0.752 333 L CB -0.847 40.847 42.059 -0.607 0.000 0.899 333 L HN 0.473 nan 8.230 nan 0.000 0.433 334 H N -0.911 118.070 119.070 -0.148 0.000 2.321 334 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 334 H C 2.224 177.505 175.328 -0.079 0.000 1.087 334 H CA 1.991 57.997 56.048 -0.071 0.000 1.319 334 H CB -0.105 29.639 29.762 -0.029 0.000 1.379 334 H HN 0.263 nan 8.280 nan 0.000 0.501 335 M N 1.242 120.856 119.600 0.023 0.000 2.099 335 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 335 M C 1.898 178.165 176.300 -0.055 0.000 1.067 335 M CA 1.594 56.879 55.300 -0.024 0.000 1.124 335 M CB -0.065 32.523 32.600 -0.020 0.000 1.353 335 M HN 0.128 nan 8.290 nan 0.000 0.410 336 E N -1.340 118.793 120.200 -0.111 0.000 2.265 336 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 336 E C 1.681 178.019 176.600 -0.437 0.000 0.996 336 E CA 1.491 57.718 56.400 -0.288 0.000 0.832 336 E CB -0.189 29.233 29.700 -0.463 0.000 0.756 336 E HN 0.538 nan 8.360 nan 0.000 0.491 337 T N 0.239 114.610 114.554 -0.306 0.000 2.896 337 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 337 T C 1.889 176.507 174.700 -0.136 0.000 1.050 337 T CA 1.010 62.941 62.100 -0.282 0.000 1.140 337 T CB 0.039 68.706 68.868 -0.336 0.000 0.877 337 T HN 0.236 nan 8.240 nan 0.000 0.457 338 A N 1.563 124.354 122.820 -0.049 0.000 1.903 338 A HA 0.287 4.607 4.320 -0.000 0.000 0.213 338 A C 1.161 178.735 177.584 -0.018 0.000 1.185 338 A CA 0.123 52.167 52.037 0.011 0.000 0.628 338 A CB -0.624 18.402 19.000 0.044 0.000 0.830 338 A HN 0.661 nan 8.150 nan 0.000 0.446 339 I N -2.326 118.225 120.570 -0.031 0.000 2.634 339 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 339 I C -1.518 174.579 176.117 -0.034 0.000 1.124 339 I CA -1.755 59.523 61.300 -0.038 0.000 1.417 339 I CB 0.450 38.436 38.000 -0.024 0.000 1.396 339 I HN -0.040 nan 8.210 nan 0.000 0.571 340 P HA -0.169 nan 4.420 nan 0.000 0.217 340 P C 0.267 177.533 177.300 -0.056 0.000 1.150 340 P CA 1.405 64.438 63.100 -0.111 0.000 0.832 340 P CB -0.253 31.292 31.700 -0.258 0.000 0.787 341 N N -0.335 118.307 118.700 -0.097 0.000 2.714 341 N HA 0.034 4.774 4.740 -0.000 0.000 0.298 341 N C -0.498 175.065 175.510 0.089 0.000 1.298 341 N CA -0.784 52.269 53.050 0.005 0.000 1.007 341 N CB -1.113 37.387 38.487 0.022 0.000 1.318 341 N HN 0.053 nan 8.380 nan 0.000 0.516 342 F N 0.444 120.389 119.950 -0.009 0.000 2.429 342 F HA 0.284 4.811 4.527 -0.000 0.000 0.348 342 F C 1.050 176.888 175.800 0.063 0.000 1.109 342 F CA -0.541 57.475 58.000 0.027 0.000 1.232 342 F CB 1.401 40.419 39.000 0.030 0.000 1.157 342 F HN -0.106 nan 8.300 nan 0.000 0.564 343 V N 6.638 126.036 119.914 -0.860 0.000 2.854 343 V HA 0.451 4.571 4.120 -0.000 0.000 0.236 343 V C -0.157 175.374 176.094 -0.937 0.000 1.157 343 V CA 0.585 62.483 62.300 -0.671 0.000 1.187 343 V CB 0.284 31.965 31.823 -0.237 0.000 0.949 343 V HN 0.731 nan 8.190 nan 0.000 0.488 344 I N -0.917 119.086 120.570 -0.945 0.000 2.882 344 I HA 0.387 4.557 4.170 -0.000 0.000 0.298 344 I C -1.476 174.810 176.117 0.282 0.000 1.462 344 I CA -0.873 60.350 61.300 -0.130 0.000 1.000 344 I CB 2.158 40.347 38.000 0.315 0.000 1.340 344 I HN 0.466 nan 8.210 nan 0.000 0.462 345 H N 4.558 123.862 119.070 0.389 0.000 2.499 345 H HA 0.415 4.971 4.556 -0.000 0.000 0.340 345 H C -0.986 174.261 175.328 -0.136 0.000 1.148 345 H CA -0.337 55.869 56.048 0.262 0.000 1.215 345 H CB 1.558 31.493 29.762 0.288 0.000 1.529 345 H HN 0.521 nan 8.280 nan 0.000 0.510 346 E N 4.673 124.443 120.200 -0.717 0.000 2.146 346 E HA 0.270 4.619 4.350 -0.000 0.000 0.282 346 E C -1.520 174.761 176.600 -0.531 0.000 0.989 346 E CA -0.948 54.865 56.400 -0.978 0.000 0.799 346 E CB 0.678 30.025 29.700 -0.588 0.000 1.088 346 E HN 0.459 nan 8.360 nan 0.000 0.397 347 L N 6.329 127.295 121.223 -0.427 0.000 2.319 347 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 347 L C -0.989 175.801 176.870 -0.134 0.000 1.005 347 L CA -0.499 54.303 54.840 -0.064 0.000 0.828 347 L CB 1.062 43.197 42.059 0.127 0.000 1.227 347 L HN 0.605 nan 8.230 nan 0.000 0.415 348 H N 3.834 122.867 119.070 -0.060 0.000 2.562 348 H HA 0.219 4.775 4.556 -0.000 0.000 0.352 348 H C 0.565 175.802 175.328 -0.151 0.000 1.125 348 H CA -0.257 55.755 56.048 -0.059 0.000 1.379 348 H CB 1.585 31.225 29.762 -0.204 0.000 1.464 348 H HN 0.651 nan 8.280 nan 0.000 0.563 349 R N 2.038 122.534 120.500 -0.006 0.000 2.103 349 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 349 R C 1.859 178.006 176.300 -0.255 0.000 1.142 349 R CA 1.907 57.757 56.100 -0.417 0.000 0.960 349 R CB -0.330 29.657 30.300 -0.521 0.000 0.858 349 R HN 0.711 nan 8.270 nan 0.000 0.439 350 Y N -1.407 118.814 120.300 -0.132 0.000 2.352 350 Y HA 0.073 4.623 4.550 -0.000 0.000 0.292 350 Y C 1.921 177.825 175.900 0.007 0.000 1.136 350 Y CA 0.572 58.583 58.100 -0.148 0.000 1.227 350 Y CB -0.731 37.409 38.460 -0.532 0.000 0.991 350 Y HN 0.006 nan 8.280 nan 0.000 0.545 351 A N 1.257 123.597 122.820 -0.800 0.000 2.070 351 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 351 A C 2.053 179.607 177.584 -0.050 0.000 1.159 351 A CA 1.492 53.287 52.037 -0.402 0.000 0.656 351 A CB -1.020 17.756 19.000 -0.373 0.000 0.800 351 A HN 0.608 nan 8.150 nan 0.000 0.453 352 L N -0.649 120.535 121.223 -0.065 0.000 2.492 352 L HA 0.160 4.500 4.340 -0.000 0.000 0.223 352 L C 0.457 177.327 176.870 0.000 0.000 1.132 352 L CA -0.130 54.700 54.840 -0.017 0.000 0.850 352 L CB -0.282 41.737 42.059 -0.067 0.000 0.966 352 L HN 0.259 nan 8.230 nan 0.000 0.454 353 L N -0.438 120.807 121.223 0.037 0.000 2.399 353 L HA 0.155 4.495 4.340 -0.000 0.000 0.265 353 L C 1.515 178.391 176.870 0.010 0.000 1.089 353 L CA -0.427 54.432 54.840 0.033 0.000 0.802 353 L CB 0.947 43.062 42.059 0.093 0.000 1.180 353 L HN 0.041 nan 8.230 nan 0.000 0.454 354 E N 1.485 121.652 120.200 -0.055 0.000 2.085 354 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 354 E C -0.824 175.679 176.600 -0.161 0.000 0.994 354 E CA 1.442 57.790 56.400 -0.088 0.000 0.801 354 E CB -0.908 28.738 29.700 -0.090 0.000 0.743 354 E HN 0.598 nan 8.360 nan 0.000 0.453 355 P HA -0.108 nan 4.420 nan 0.000 0.220 355 P C 1.005 178.040 177.300 -0.442 0.000 1.148 355 P CA 1.179 63.919 63.100 -0.599 0.000 0.803 355 P CB 0.010 30.925 31.700 -1.307 0.000 0.782 356 N N -1.015 117.602 118.700 -0.137 0.000 2.197 356 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 356 N C 1.668 177.284 175.510 0.178 0.000 1.030 356 N CA 2.007 55.238 53.050 0.303 0.000 0.851 356 N CB -0.817 38.018 38.487 0.579 0.000 1.003 356 N HN 0.045 nan 8.380 nan 0.000 0.430 357 T N -1.287 113.327 114.554 0.100 0.000 2.904 357 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 357 T C 1.716 176.432 174.700 0.027 0.000 1.059 357 T CA 1.316 63.459 62.100 0.073 0.000 1.137 357 T CB -0.640 68.256 68.868 0.045 0.000 0.879 357 T HN 0.493 nan 8.240 nan 0.000 0.467 358 Q N 1.848 121.644 119.800 -0.006 0.000 2.364 358 Q HA -0.133 4.207 4.340 -0.000 0.000 0.209 358 Q C 2.102 178.094 176.000 -0.015 0.000 0.977 358 Q CA 1.766 57.552 55.803 -0.029 0.000 0.885 358 Q CB -1.046 27.660 28.738 -0.053 0.000 0.941 358 Q HN 0.732 nan 8.270 nan 0.000 0.464 359 T N -2.518 112.051 114.554 0.026 0.000 2.962 359 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 359 T C 0.877 175.589 174.700 0.021 0.000 1.088 359 T CA 0.505 62.633 62.100 0.047 0.000 1.127 359 T CB -0.241 68.697 68.868 0.116 0.000 0.883 359 T HN 0.302 nan 8.240 nan 0.000 0.493 360 C N 0.407 119.707 119.300 0.000 0.000 2.779 360 C HA 0.531 4.990 4.460 -0.000 0.000 0.314 360 C C 1.620 176.528 174.990 -0.136 0.000 1.231 360 C CA -1.099 57.893 59.018 -0.043 0.000 1.652 360 C CB 2.354 30.114 27.740 0.032 0.000 2.198 360 C HN 0.356 nan 8.230 nan 0.000 0.483 361 K N -0.088 120.153 120.400 -0.265 0.000 2.155 361 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 361 K C -0.599 175.570 176.600 -0.718 0.000 1.052 361 K CA 1.518 57.469 56.287 -0.560 0.000 0.948 361 K CB 0.029 32.013 32.500 -0.861 0.000 0.728 361 K HN 0.597 nan 8.250 nan 0.000 0.448 362 Y N -0.362 119.863 120.300 -0.126 0.000 2.485 362 Y HA 0.313 4.863 4.550 -0.000 0.000 0.345 362 Y C -0.291 175.391 175.900 -0.363 0.000 0.998 362 Y CA -1.609 56.321 58.100 -0.285 0.000 1.059 362 Y CB 1.192 39.430 38.460 -0.370 0.000 1.234 362 Y HN -0.198 nan 8.280 nan 0.000 0.461 363 N N 1.790 120.311 118.700 -0.298 0.000 2.569 363 N HA 0.258 4.998 4.740 -0.000 0.000 0.254 363 N C -2.104 173.251 175.510 -0.259 0.000 1.004 363 N CA -0.758 52.177 53.050 -0.191 0.000 0.904 363 N CB 0.141 38.577 38.487 -0.085 0.000 1.165 363 N HN 0.456 nan 8.380 nan 0.000 0.513 364 Y N 3.077 123.458 120.300 0.135 0.000 2.341 364 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 364 Y C 0.148 176.179 175.900 0.218 0.000 0.997 364 Y CA -0.627 57.563 58.100 0.150 0.000 1.149 364 Y CB 1.089 39.625 38.460 0.127 0.000 1.171 364 Y HN 0.194 nan 8.280 nan 0.000 0.494 365 L N 5.998 127.372 121.223 0.251 0.000 2.370 365 L HA 0.609 4.949 4.340 -0.000 0.000 0.266 365 L C -2.335 174.453 176.870 -0.138 0.000 1.002 365 L CA -2.275 52.618 54.840 0.088 0.000 0.818 365 L CB 2.524 44.601 42.059 0.031 0.000 1.325 365 L HN 0.415 nan 8.230 nan 0.000 0.418 366 P HA 0.261 nan 4.420 nan 0.000 0.276 366 P C -1.475 175.672 177.300 -0.256 0.000 1.244 366 P CA -0.525 62.212 63.100 -0.605 0.000 0.801 366 P CB 1.071 32.319 31.700 -0.753 0.000 1.006 367 K N 2.079 122.353 120.400 -0.210 0.000 2.471 367 K HA 0.214 4.534 4.320 -0.000 0.000 0.252 367 K C -0.081 176.410 176.600 -0.182 0.000 0.938 367 K CA -0.632 55.562 56.287 -0.155 0.000 0.796 367 K CB 1.250 33.692 32.500 -0.097 0.000 1.161 367 K HN 0.426 nan 8.250 nan 0.000 0.425 368 N N 1.362 119.932 118.700 -0.217 0.000 2.710 368 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 368 N C 0.641 175.964 175.510 -0.312 0.000 1.059 368 N CA 1.492 54.392 53.050 -0.248 0.000 0.720 368 N CB -1.085 37.312 38.487 -0.150 0.000 0.983 368 N HN 1.099 nan 8.380 nan 0.000 0.544 369 G N -1.998 106.521 108.800 -0.468 0.000 2.157 369 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 369 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 369 G C -0.100 174.733 174.900 -0.111 0.000 0.979 369 G CA 0.580 45.435 45.100 -0.407 0.000 0.650 369 G HN 0.345 nan 8.290 nan 0.000 0.529 370 M N -0.459 119.057 119.600 -0.139 0.000 2.464 370 M HA 0.539 5.018 4.480 -0.000 0.000 0.308 370 M C -0.623 175.602 176.300 -0.125 0.000 1.127 370 M CA -0.867 54.397 55.300 -0.061 0.000 0.913 370 M CB 1.838 34.414 32.600 -0.040 0.000 1.689 370 M HN 0.083 nan 8.290 nan 0.000 0.445 371 Y N 0.596 120.846 120.300 -0.083 0.000 2.403 371 Y HA 0.375 4.925 4.550 -0.000 0.000 0.323 371 Y C 0.438 176.246 175.900 -0.153 0.000 1.226 371 Y CA -0.286 57.734 58.100 -0.133 0.000 1.235 371 Y CB 1.519 39.827 38.460 -0.253 0.000 1.248 371 Y HN 0.574 nan 8.280 nan 0.000 0.489 372 E N 0.440 120.678 120.200 0.063 0.000 2.235 372 E HA 0.394 4.744 4.350 -0.000 0.000 0.265 372 E C -1.410 175.082 176.600 -0.179 0.000 0.940 372 E CA -1.123 55.234 56.400 -0.071 0.000 0.819 372 E CB 2.690 32.360 29.700 -0.050 0.000 1.206 372 E HN 0.289 nan 8.360 nan 0.000 0.409 373 V N 2.814 122.538 119.914 -0.316 0.000 2.686 373 V HA 0.166 4.285 4.120 -0.000 0.000 0.295 373 V C -2.227 173.617 176.094 -0.418 0.000 1.055 373 V CA -1.791 60.216 62.300 -0.489 0.000 1.050 373 V CB 0.888 32.335 31.823 -0.626 0.000 0.984 373 V HN 0.528 nan 8.190 nan 0.000 0.482 374 P HA 0.093 nan 4.420 nan 0.000 0.266 374 P C -0.045 177.274 177.300 0.031 0.000 1.193 374 P CA 0.302 63.153 63.100 -0.416 0.000 0.770 374 P CB 0.360 31.716 31.700 -0.573 0.000 0.836 375 E N 1.008 121.267 120.200 0.098 0.000 2.539 375 E HA 0.145 4.495 4.350 -0.000 0.000 0.215 375 E C 0.562 177.229 176.600 0.113 0.000 0.965 375 E CA -0.005 56.501 56.400 0.176 0.000 1.019 375 E CB 0.244 30.023 29.700 0.132 0.000 1.059 375 E HN 0.403 nan 8.360 nan 0.000 0.496 376 L N 2.301 123.559 121.223 0.059 0.000 2.464 376 L HA 0.179 4.519 4.340 -0.000 0.000 0.264 376 L C -2.069 174.814 176.870 0.022 0.000 1.199 376 L CA -1.712 53.130 54.840 0.004 0.000 0.818 376 L CB -0.273 41.726 42.059 -0.100 0.000 1.102 376 L HN -0.244 nan 8.230 nan 0.000 0.473 377 P HA 0.066 nan 4.420 nan 0.000 0.267 377 P C 0.348 177.649 177.300 0.003 0.000 1.200 377 P CA 0.855 63.963 63.100 0.013 0.000 0.772 377 P CB 0.529 32.246 31.700 0.029 0.000 0.855 378 G N 2.593 111.377 108.800 -0.027 0.000 2.539 378 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 378 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 378 G C 0.869 175.712 174.900 -0.095 0.000 1.233 378 G CA 0.177 45.258 45.100 -0.032 0.000 0.936 378 G HN 0.632 nan 8.290 nan 0.000 0.571 379 I N -0.724 119.832 120.570 -0.023 0.000 3.111 379 I HA 0.415 4.585 4.170 -0.000 0.000 0.272 379 I C 1.847 178.056 176.117 0.154 0.000 1.268 379 I CA 1.273 62.565 61.300 -0.014 0.000 1.467 379 I CB -0.404 37.652 38.000 0.094 0.000 1.087 379 I HN 2.413 nan 8.210 nan 0.000 0.467 380 G N 1.196 110.065 108.800 0.115 0.000 2.176 380 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 380 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 380 G C -0.135 174.899 174.900 0.224 0.000 1.024 380 G CA 0.564 45.730 45.100 0.110 0.000 0.755 380 G HN 0.673 nan 8.290 nan 0.000 0.507 381 Q N -0.574 119.370 119.800 0.240 0.000 2.386 381 Q HA 0.659 4.998 4.340 -0.000 0.000 0.274 381 Q C -1.036 174.983 176.000 0.032 0.000 1.011 381 Q CA -0.455 55.520 55.803 0.286 0.000 0.867 381 Q CB 1.427 30.333 28.738 0.280 0.000 1.409 381 Q HN 0.447 nan 8.270 nan 0.000 0.395 382 E N 2.111 122.224 120.200 -0.144 0.000 2.372 382 E HA 0.397 4.747 4.350 -0.000 0.000 0.279 382 E C -0.841 175.452 176.600 -0.512 0.000 0.946 382 E CA -0.800 55.127 56.400 -0.788 0.000 0.769 382 E CB 1.673 30.895 29.700 -0.796 0.000 1.230 382 E HN 0.542 nan 8.360 nan 0.000 0.442 383 L N 1.864 122.768 121.223 -0.531 0.000 2.483 383 L HA 0.103 4.443 4.340 -0.000 0.000 0.276 383 L C 1.109 177.898 176.870 -0.136 0.000 1.213 383 L CA 0.153 54.919 54.840 -0.124 0.000 0.843 383 L CB -0.065 42.072 42.059 0.130 0.000 1.107 383 L HN 0.682 nan 8.230 nan 0.000 0.487 384 T N -1.788 112.718 114.554 -0.080 0.000 2.813 384 T HA 0.067 4.417 4.350 -0.000 0.000 0.297 384 T C 1.005 175.699 174.700 -0.009 0.000 1.036 384 T CA -0.779 61.276 62.100 -0.074 0.000 1.044 384 T CB 1.175 70.000 68.868 -0.071 0.000 0.993 384 T HN 0.540 nan 8.240 nan 0.000 0.535 385 E N 0.577 120.773 120.200 -0.008 0.000 2.110 385 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 385 E C 1.932 178.543 176.600 0.018 0.000 0.988 385 E CA 1.438 57.851 56.400 0.021 0.000 0.804 385 E CB -0.248 29.459 29.700 0.012 0.000 0.745 385 E HN 0.956 nan 8.360 nan 0.000 0.458 386 E N 0.190 120.391 120.200 0.001 0.000 2.077 386 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 386 E C 1.838 178.444 176.600 0.011 0.000 0.989 386 E CA 1.645 58.045 56.400 0.000 0.000 0.800 386 E CB 0.123 29.816 29.700 -0.013 0.000 0.746 386 E HN 0.088 nan 8.360 nan 0.000 0.452 387 T N 0.760 115.324 114.554 0.016 0.000 2.737 387 T HA -0.143 4.207 4.350 -0.000 0.000 0.265 387 T C 1.867 176.595 174.700 0.046 0.000 1.038 387 T CA 1.568 63.687 62.100 0.031 0.000 1.144 387 T CB -0.150 68.743 68.868 0.041 0.000 0.866 387 T HN 0.212 nan 8.240 nan 0.000 0.434 388 M N 0.947 120.583 119.600 0.060 0.000 2.108 388 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 388 M C 2.349 178.675 176.300 0.044 0.000 1.066 388 M CA 1.538 56.879 55.300 0.069 0.000 1.107 388 M CB -0.444 32.215 32.600 0.099 0.000 1.356 388 M HN 0.123 nan 8.290 nan 0.000 0.406 389 K N 1.152 121.572 120.400 0.033 0.000 2.113 389 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 389 K C 1.612 178.223 176.600 0.018 0.000 1.047 389 K CA 1.550 57.850 56.287 0.022 0.000 0.928 389 K CB -0.468 32.041 32.500 0.016 0.000 0.716 389 K HN 0.548 nan 8.250 nan 0.000 0.446 390 K N 0.226 120.637 120.400 0.019 0.000 2.387 390 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 390 K C 0.000 176.613 176.600 0.020 0.000 1.022 390 K CA -0.075 56.222 56.287 0.016 0.000 1.128 390 K CB 0.636 33.144 32.500 0.012 0.000 0.853 390 K HN -0.229 nan 8.250 nan 0.000 0.523 391 S N 3.183 118.899 115.700 0.026 0.000 2.442 391 S HA 0.336 4.806 4.470 -0.000 0.000 0.297 391 S C -2.543 172.068 174.600 0.019 0.000 1.131 391 S CA -1.377 56.839 58.200 0.027 0.000 1.092 391 S CB 1.262 64.486 63.200 0.040 0.000 0.998 391 S HN 0.108 nan 8.310 nan 0.000 0.478 392 P HA 0.179 nan 4.420 nan 0.000 0.264 392 P C -0.747 176.554 177.300 0.002 0.000 1.193 392 P CA 0.066 63.170 63.100 0.006 0.000 0.763 392 P CB 0.345 32.046 31.700 0.002 0.000 0.810 393 T N 3.901 118.454 114.554 -0.001 0.000 2.916 393 T HA 0.542 4.892 4.350 -0.000 0.000 0.298 393 T C -0.023 174.670 174.700 -0.012 0.000 1.031 393 T CA -0.378 61.719 62.100 -0.006 0.000 0.993 393 T CB 0.800 69.667 68.868 -0.002 0.000 1.045 393 T HN 0.151 nan 8.240 nan 0.000 0.454 394 I N 2.220 122.778 120.570 -0.019 0.000 2.412 394 I HA 0.447 4.617 4.170 -0.000 0.000 0.296 394 I C 0.119 176.220 176.117 -0.027 0.000 0.987 394 I CA -0.563 60.724 61.300 -0.022 0.000 1.180 394 I CB 1.838 39.822 38.000 -0.026 0.000 1.340 394 I HN 0.483 nan 8.210 nan 0.000 0.455 395 T N 5.323 119.862 114.554 -0.025 0.000 2.809 395 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 395 T C -0.405 174.278 174.700 -0.028 0.000 0.992 395 T CA -0.415 61.667 62.100 -0.029 0.000 0.957 395 T CB 1.621 70.474 68.868 -0.025 0.000 0.942 395 T HN 0.148 nan 8.240 nan 0.000 0.439 396 V N 6.106 126.001 119.914 -0.033 0.000 2.394 396 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 396 V C 0.199 176.275 176.094 -0.029 0.000 1.031 396 V CA -0.560 61.722 62.300 -0.030 0.000 0.881 396 V CB 1.021 32.824 31.823 -0.034 0.000 0.982 396 V HN 0.830 nan 8.190 nan 0.000 0.451 397 K N 0.000 120.386 120.400 -0.024 0.000 2.780 397 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 397 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 397 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543