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 1lul_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FXXSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NXXFLGVFDS DVYDNSAQTV AVEFDTFSNT XWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSXXYTE THDVLSWSFA SKLPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 D N 1.596 122.018 120.400 0.038 0.000 2.232 2 D HA 0.652 5.291 4.640 -0.002 0.000 0.242 2 D C -0.459 175.872 176.300 0.051 0.000 1.093 2 D CA 0.321 54.347 54.000 0.044 0.000 0.845 2 D CB 1.555 42.383 40.800 0.047 0.000 1.124 2 D HN 0.350 nan 8.370 nan 0.000 0.467 3 I N 1.543 122.143 120.570 0.050 0.000 2.569 3 I HA 0.251 4.420 4.170 -0.002 0.000 0.296 3 I C -0.293 175.866 176.117 0.071 0.000 1.028 3 I CA -0.483 60.848 61.300 0.052 0.000 1.082 3 I CB 1.834 39.850 38.000 0.027 0.000 1.264 3 I HN 0.073 nan 8.210 nan 0.000 0.429 4 Q N 3.812 123.669 119.800 0.094 0.000 2.271 4 Q HA 0.731 5.070 4.340 -0.002 0.000 0.268 4 Q C -1.313 174.756 176.000 0.115 0.000 1.021 4 Q CA -0.712 55.175 55.803 0.139 0.000 0.802 4 Q CB 2.548 31.410 28.738 0.208 0.000 1.282 4 Q HN 0.761 nan 8.270 nan 0.000 0.431 5 S N 1.466 117.209 115.700 0.071 0.000 2.596 5 S HA 0.902 5.371 4.470 -0.002 0.000 0.270 5 S C -1.284 173.300 174.600 -0.027 0.000 1.155 5 S CA -0.651 57.512 58.200 -0.062 0.000 0.827 5 S CB 1.685 64.821 63.200 -0.106 0.000 1.130 5 S HN 0.573 nan 8.310 nan 0.000 0.467 6 F N -1.652 118.196 119.950 -0.170 0.000 2.741 6 F HA 0.875 5.401 4.527 -0.002 0.000 0.311 6 F C -1.047 174.485 175.800 -0.447 0.000 1.149 6 F CA -0.664 57.104 58.000 -0.388 0.000 0.930 6 F CB 1.178 39.829 39.000 -0.582 0.000 1.312 6 F HN 0.892 nan 8.300 nan 0.000 0.450 7 S N 1.309 116.864 115.700 -0.240 0.000 2.603 7 S HA 0.788 5.257 4.470 -0.002 0.000 0.274 7 S C -2.201 172.112 174.600 -0.479 0.000 1.168 7 S CA -0.369 57.712 58.200 -0.199 0.000 0.963 7 S CB 0.451 63.584 63.200 -0.112 0.000 1.078 7 S HN 0.592 nan 8.310 nan 0.000 0.477 8 F N 2.912 122.899 119.950 0.062 0.000 2.507 8 F HA 0.691 5.217 4.527 -0.002 0.000 0.325 8 F C 1.024 176.740 175.800 -0.141 0.000 1.116 8 F CA -0.529 57.404 58.000 -0.112 0.000 0.930 8 F CB 2.026 40.850 39.000 -0.293 0.000 1.146 8 F HN 0.703 nan 8.300 nan 0.000 0.447 9 K N 0.567 121.003 120.400 0.060 0.000 2.399 9 K HA 0.399 4.718 4.320 -0.002 0.000 0.196 9 K C 0.266 176.888 176.600 0.036 0.000 1.117 9 K CA 0.850 57.173 56.287 0.060 0.000 0.965 9 K CB -0.679 31.862 32.500 0.069 0.000 0.983 9 K HN 0.756 nan 8.250 nan 0.000 0.531 10 N N 0.907 119.607 118.700 0.001 0.000 2.576 10 N HA 0.620 5.359 4.740 -0.002 0.000 0.269 10 N C -0.425 175.077 175.510 -0.012 0.000 1.058 10 N CA -0.773 52.306 53.050 0.049 0.000 0.860 10 N CB 0.159 38.696 38.487 0.083 0.000 1.249 10 N HN 0.167 nan 8.380 nan 0.000 0.525 15 S N 1.292 116.905 115.700 -0.146 0.000 2.631 15 S HA 0.501 4.970 4.470 -0.002 0.000 0.217 15 S C -0.360 173.773 174.600 -0.779 0.000 0.958 15 S CA 0.071 57.974 58.200 -0.495 0.000 0.920 15 S CB -0.339 62.498 63.200 -0.605 0.000 0.776 15 S HN 0.516 nan 8.310 nan 0.000 0.517 16 F N 0.364 120.333 119.950 0.033 0.000 2.563 16 F HA 0.572 5.098 4.527 -0.001 0.000 0.316 16 F C -0.141 175.703 175.800 0.073 0.000 1.076 16 F CA -1.336 56.722 58.000 0.098 0.000 0.921 16 F CB 0.959 40.020 39.000 0.102 0.000 1.209 16 F HN -0.188 nan 8.300 nan 0.000 0.462 17 I N 3.880 124.622 120.570 0.286 0.000 2.339 17 I HA 0.354 4.523 4.170 -0.002 0.000 0.290 17 I C -0.824 175.425 176.117 0.221 0.000 0.994 17 I CA -0.439 60.981 61.300 0.200 0.000 1.191 17 I CB 1.099 39.199 38.000 0.168 0.000 1.343 17 I HN 0.341 nan 8.210 nan 0.000 0.458 18 L N 6.764 128.070 121.223 0.138 0.000 2.322 18 L HA 0.547 4.886 4.340 -0.002 0.000 0.279 18 L C -0.429 176.483 176.870 0.070 0.000 1.036 18 L CA -0.673 54.216 54.840 0.083 0.000 0.807 18 L CB 1.429 43.508 42.059 0.035 0.000 1.226 18 L HN 0.565 nan 8.230 nan 0.000 0.433 19 Q N 1.231 121.063 119.800 0.054 0.000 2.372 19 Q HA 0.594 4.933 4.340 -0.002 0.000 0.273 19 Q C 0.217 176.224 176.000 0.011 0.000 1.078 19 Q CA -0.332 55.500 55.803 0.048 0.000 0.806 19 Q CB 2.768 31.563 28.738 0.095 0.000 1.332 19 Q HN 0.854 nan 8.270 nan 0.000 0.435 20 G N 2.339 111.142 108.800 0.006 0.000 2.547 20 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.271 20 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.271 20 G C -0.038 174.853 174.900 -0.015 0.000 1.209 20 G CA 0.267 45.364 45.100 -0.005 0.000 0.959 20 G HN 0.747 nan 8.290 nan 0.000 0.563 21 D N 1.748 122.135 120.400 -0.022 0.000 2.378 21 D HA 0.344 4.984 4.640 -0.002 0.000 0.227 21 D C 1.619 177.892 176.300 -0.046 0.000 1.012 21 D CA 1.092 55.075 54.000 -0.027 0.000 0.905 21 D CB -0.595 40.192 40.800 -0.021 0.000 0.895 21 D HN 0.996 nan 8.370 nan 0.000 0.532 22 A N 0.608 123.394 122.820 -0.058 0.000 2.567 22 A HA 0.295 4.614 4.320 -0.002 0.000 0.240 22 A C 0.684 178.218 177.584 -0.083 0.000 1.053 22 A CA 0.578 52.562 52.037 -0.090 0.000 0.755 22 A CB 0.120 19.065 19.000 -0.092 0.000 0.978 22 A HN 0.105 nan 8.150 nan 0.000 0.507 23 T N 0.874 115.358 114.554 -0.117 0.000 2.885 23 T HA 0.466 4.815 4.350 -0.002 0.000 0.322 23 T C -1.392 173.217 174.700 -0.152 0.000 1.387 23 T CA 0.038 62.076 62.100 -0.104 0.000 1.041 23 T CB 1.287 70.111 68.868 -0.073 0.000 1.287 23 T HN 1.708 nan 8.240 nan 0.000 0.491 24 V N 3.639 123.477 119.914 -0.127 0.000 2.540 24 V HA 0.947 5.066 4.120 -0.002 0.000 0.302 24 V C -0.832 175.214 176.094 -0.080 0.000 1.035 24 V CA 0.407 62.619 62.300 -0.146 0.000 0.873 24 V CB 1.411 33.147 31.823 -0.146 0.000 0.992 24 V HN 1.309 nan 8.190 nan 0.000 0.428 25 S N 3.674 119.329 115.700 -0.076 0.000 2.548 25 S HA 0.577 5.046 4.470 -0.002 0.000 0.278 25 S C -0.186 174.396 174.600 -0.031 0.000 1.150 25 S CA 0.211 58.387 58.200 -0.040 0.000 0.907 25 S CB 1.643 64.819 63.200 -0.040 0.000 1.108 25 S HN 1.968 nan 8.310 nan 0.000 0.459 26 S N 1.371 117.067 115.700 -0.007 0.000 3.482 26 S HA -0.072 4.397 4.470 -0.002 0.000 0.294 26 S C 0.952 175.568 174.600 0.027 0.000 1.244 26 S CA 1.383 59.586 58.200 0.005 0.000 0.911 26 S CB -2.256 60.940 63.200 -0.007 0.000 1.070 26 S HN 2.682 nan 8.310 nan 0.000 0.614 27 S N -0.514 115.210 115.700 0.040 0.000 3.682 27 S HA -0.178 4.291 4.470 -0.002 0.000 0.354 27 S C -0.016 174.673 174.600 0.147 0.000 1.034 27 S CA 2.285 60.542 58.200 0.094 0.000 1.084 27 S CB -1.329 61.927 63.200 0.093 0.000 0.903 27 S HN 1.518 nan 8.310 nan 0.000 0.470 28 K N -0.274 120.148 120.400 0.036 0.000 2.543 28 K HA 0.750 5.070 4.320 -0.002 0.000 0.255 28 K C -0.727 175.658 176.600 -0.359 0.000 0.934 28 K CA -1.017 55.218 56.287 -0.087 0.000 0.810 28 K CB 1.224 33.685 32.500 -0.065 0.000 1.315 28 K HN 0.436 nan 8.250 nan 0.000 0.433 29 L N 2.913 123.639 121.223 -0.829 0.000 2.433 29 L HA 0.382 4.721 4.340 -0.002 0.000 0.275 29 L C -0.191 176.374 176.870 -0.509 0.000 1.128 29 L CA 0.291 54.651 54.840 -0.801 0.000 0.875 29 L CB 0.245 41.539 42.059 -1.275 0.000 1.171 29 L HN 0.959 nan 8.230 nan 0.000 0.463 30 R N 5.709 126.011 120.500 -0.331 0.000 2.247 30 R HA 0.398 4.737 4.340 -0.002 0.000 0.329 30 R C 0.254 176.443 176.300 -0.184 0.000 1.014 30 R CA -0.394 55.574 56.100 -0.219 0.000 0.907 30 R CB -0.036 30.177 30.300 -0.145 0.000 1.146 30 R HN 0.867 nan 8.270 nan 0.000 0.499 31 L N 0.649 121.764 121.223 -0.180 0.000 2.156 31 L HA 0.017 4.357 4.340 -0.002 0.000 0.208 31 L C 1.247 178.070 176.870 -0.078 0.000 1.095 31 L CA 1.607 56.357 54.840 -0.149 0.000 0.770 31 L CB -0.017 41.936 42.059 -0.177 0.000 0.914 31 L HN 0.817 nan 8.230 nan 0.000 0.439 32 T N -3.665 110.886 114.554 -0.004 0.000 2.942 32 T HA 0.324 4.673 4.350 -0.002 0.000 0.289 32 T C -0.062 174.647 174.700 0.014 0.000 1.044 32 T CA -1.032 61.087 62.100 0.031 0.000 1.023 32 T CB 2.209 71.174 68.868 0.162 0.000 1.123 32 T HN -0.209 nan 8.240 nan 0.000 0.512 33 K N 0.731 121.139 120.400 0.014 0.000 2.414 33 K HA 0.396 4.715 4.320 -0.002 0.000 0.272 33 K C -0.983 175.619 176.600 0.003 0.000 0.993 33 K CA -0.106 56.183 56.287 0.002 0.000 0.964 33 K CB 0.685 33.188 32.500 0.006 0.000 0.925 33 K HN 0.540 nan 8.250 nan 0.000 0.487 34 V N 3.862 123.771 119.914 -0.009 0.000 2.733 34 V HA 0.217 4.336 4.120 -0.002 0.000 0.306 34 V C -0.026 176.060 176.094 -0.012 0.000 1.084 34 V CA -0.965 61.328 62.300 -0.012 0.000 0.905 34 V CB 2.068 33.878 31.823 -0.022 0.000 1.010 34 V HN 0.721 nan 8.190 nan 0.000 0.424 35 K N 1.945 122.338 120.400 -0.010 0.000 2.143 35 K HA 0.337 4.656 4.320 -0.002 0.000 0.239 35 K C 1.476 178.069 176.600 -0.012 0.000 1.048 35 K CA 0.617 56.898 56.287 -0.010 0.000 0.867 35 K CB 0.316 32.811 32.500 -0.009 0.000 1.088 35 K HN 0.849 nan 8.250 nan 0.000 0.510 36 G N 0.821 109.615 108.800 -0.010 0.000 2.418 36 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 36 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 36 G C 1.029 175.922 174.900 -0.011 0.000 1.158 36 G CA 1.387 46.481 45.100 -0.010 0.000 0.771 36 G HN 0.829 nan 8.290 nan 0.000 0.545 37 N N -0.132 118.561 118.700 -0.011 0.000 2.443 37 N HA 0.213 4.952 4.740 -0.002 0.000 0.184 37 N C 1.564 177.065 175.510 -0.015 0.000 1.037 37 N CA 1.338 54.381 53.050 -0.013 0.000 0.896 37 N CB -0.209 38.271 38.487 -0.013 0.000 0.959 37 N HN 0.558 nan 8.380 nan 0.000 0.442 38 G N -1.925 106.865 108.800 -0.016 0.000 2.141 38 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.231 38 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.231 38 G C 0.090 174.977 174.900 -0.022 0.000 0.984 38 G CA 0.161 45.249 45.100 -0.019 0.000 0.660 38 G HN 0.685 nan 8.290 nan 0.000 0.525 39 L N -0.486 120.725 121.223 -0.019 0.000 2.379 39 L HA 0.981 5.320 4.340 -0.002 0.000 0.269 39 L C -0.619 176.241 176.870 -0.016 0.000 1.084 39 L CA -1.299 53.528 54.840 -0.021 0.000 0.802 39 L CB -0.307 41.740 42.059 -0.020 0.000 1.175 39 L HN 0.042 nan 8.230 nan 0.000 0.448 40 P HA 0.365 nan 4.420 nan 0.000 0.293 40 P C -0.225 177.080 177.300 0.009 0.000 1.285 40 P CA 0.035 63.134 63.100 -0.001 0.000 0.775 40 P CB 0.251 31.951 31.700 -0.000 0.000 1.351 41 T N -1.877 112.693 114.554 0.027 0.000 3.105 41 T HA 0.528 4.877 4.350 -0.002 0.000 0.321 41 T C -0.373 174.353 174.700 0.044 0.000 1.135 41 T CA -0.498 61.618 62.100 0.027 0.000 1.053 41 T CB 0.563 69.444 68.868 0.022 0.000 1.133 41 T HN 0.345 nan 8.240 nan 0.000 0.463 42 L N 1.425 122.672 121.223 0.041 0.000 2.436 42 L HA 0.803 5.142 4.340 -0.002 0.000 0.265 42 L C 1.206 178.107 176.870 0.052 0.000 1.168 42 L CA -0.204 54.670 54.840 0.056 0.000 0.815 42 L CB -0.396 41.694 42.059 0.052 0.000 1.109 42 L HN 1.046 nan 8.230 nan 0.000 0.462 43 S N -0.006 115.731 115.700 0.061 0.000 3.711 43 S HA -0.107 4.362 4.470 -0.002 0.000 0.374 43 S C 0.350 174.975 174.600 0.041 0.000 0.969 43 S CA 0.927 59.158 58.200 0.053 0.000 1.198 43 S CB -1.160 62.068 63.200 0.045 0.000 0.903 43 S HN 2.140 nan 8.310 nan 0.000 0.493 44 S N 0.426 116.151 115.700 0.042 0.000 2.621 44 S HA 0.928 5.397 4.470 -0.002 0.000 0.302 44 S C -0.726 173.880 174.600 0.010 0.000 1.093 44 S CA -0.629 57.587 58.200 0.026 0.000 1.017 44 S CB 1.760 64.979 63.200 0.032 0.000 1.077 44 S HN 0.745 nan 8.310 nan 0.000 0.517 45 L N 2.288 123.506 121.223 -0.008 0.000 2.641 45 L HA 0.727 5.066 4.340 -0.002 0.000 0.261 45 L C -0.750 176.097 176.870 -0.039 0.000 0.926 45 L CA -0.038 54.786 54.840 -0.027 0.000 0.917 45 L CB 1.425 43.481 42.059 -0.004 0.000 1.361 45 L HN 0.895 nan 8.230 nan 0.000 0.417 46 G N 4.062 112.819 108.800 -0.071 0.000 2.719 46 G HA2 0.706 4.665 3.960 -0.002 0.000 0.298 46 G HA3 0.706 4.665 3.960 -0.002 0.000 0.298 46 G C -1.856 172.974 174.900 -0.117 0.000 1.411 46 G CA -0.705 44.347 45.100 -0.080 0.000 0.991 46 G HN 0.535 nan 8.290 nan 0.000 0.509 47 R N -0.016 120.417 120.500 -0.113 0.000 2.744 47 R HA 0.802 5.141 4.340 -0.002 0.000 0.279 47 R C -1.025 175.110 176.300 -0.275 0.000 0.977 47 R CA -0.929 55.034 56.100 -0.229 0.000 0.906 47 R CB 2.695 32.946 30.300 -0.082 0.000 1.197 47 R HN 0.755 nan 8.270 nan 0.000 0.463 48 A N 2.652 125.150 122.820 -0.536 0.000 2.398 48 A HA 0.782 5.101 4.320 -0.002 0.000 0.301 48 A C -1.465 175.818 177.584 -0.501 0.000 1.041 48 A CA -0.561 51.298 52.037 -0.296 0.000 0.711 48 A CB 0.899 19.800 19.000 -0.164 0.000 1.240 48 A HN 0.544 nan 8.150 nan 0.000 0.420 49 F N 0.667 120.738 119.950 0.201 0.000 2.576 49 F HA 0.453 4.979 4.527 -0.001 0.000 0.313 49 F C -0.315 175.692 175.800 0.345 0.000 1.078 49 F CA -0.713 57.426 58.000 0.233 0.000 0.921 49 F CB 1.520 40.563 39.000 0.072 0.000 1.232 49 F HN 0.618 nan 8.300 nan 0.000 0.459 50 Y N 1.791 122.357 120.300 0.442 0.000 2.526 50 Y HA 0.065 4.614 4.550 -0.001 0.000 0.330 50 Y C 1.434 177.336 175.900 0.003 0.000 1.156 50 Y CA -0.146 58.011 58.100 0.096 0.000 1.419 50 Y CB 0.904 39.380 38.460 0.027 0.000 1.250 50 Y HN 0.694 nan 8.280 nan 0.000 0.540 51 S N 2.247 117.673 115.700 -0.457 0.000 2.365 51 S HA -0.186 4.283 4.470 -0.002 0.000 0.225 51 S C 0.812 175.092 174.600 -0.533 0.000 1.039 51 S CA 1.526 59.456 58.200 -0.450 0.000 1.033 51 S CB -0.337 62.606 63.200 -0.428 0.000 0.887 51 S HN 0.623 nan 8.310 nan 0.000 0.447 52 S N 2.866 117.992 115.700 -0.957 0.000 2.475 52 S HA 0.347 4.816 4.470 -0.002 0.000 0.281 52 S C -2.642 171.782 174.600 -0.295 0.000 1.198 52 S CA -1.991 55.884 58.200 -0.542 0.000 1.063 52 S CB 0.621 63.540 63.200 -0.469 0.000 0.972 52 S HN 0.063 nan 8.310 nan 0.000 0.486 53 P HA 0.291 nan 4.420 nan 0.000 0.275 53 P C -0.545 176.788 177.300 0.055 0.000 1.228 53 P CA -0.431 62.645 63.100 -0.041 0.000 0.786 53 P CB 0.465 32.135 31.700 -0.050 0.000 0.927 54 I N -0.886 119.713 120.570 0.049 0.000 2.603 54 I HA 0.441 4.611 4.170 -0.002 0.000 0.300 54 I C -0.524 175.574 176.117 -0.031 0.000 1.017 54 I CA -1.199 60.130 61.300 0.050 0.000 1.098 54 I CB 2.363 40.368 38.000 0.009 0.000 1.279 54 I HN 0.202 nan 8.210 nan 0.000 0.437 55 Q N 4.556 124.273 119.800 -0.138 0.000 2.322 55 Q HA 0.299 4.638 4.340 -0.002 0.000 0.256 55 Q C 0.129 175.955 176.000 -0.290 0.000 0.960 55 Q CA -0.719 54.783 55.803 -0.502 0.000 0.934 55 Q CB 1.277 29.601 28.738 -0.691 0.000 1.200 55 Q HN 0.782 nan 8.270 nan 0.000 0.435 56 I N 4.343 124.714 120.570 -0.331 0.000 2.406 56 I HA -0.069 4.100 4.170 -0.002 0.000 0.249 56 I C 0.615 176.787 176.117 0.092 0.000 1.122 56 I CA 1.172 62.420 61.300 -0.086 0.000 1.431 56 I CB -1.216 36.769 38.000 -0.025 0.000 1.087 56 I HN 0.573 nan 8.210 nan 0.000 0.424 57 Y N -1.922 118.339 120.300 -0.065 0.000 2.725 57 Y HA 0.683 5.232 4.550 -0.002 0.000 0.333 57 Y C -1.240 174.615 175.900 -0.075 0.000 1.242 57 Y CA -1.975 56.112 58.100 -0.021 0.000 1.059 57 Y CB 0.710 39.186 38.460 0.028 0.000 1.306 57 Y HN -0.178 nan 8.280 nan 0.000 0.454 58 D N 0.749 121.297 120.400 0.245 0.000 2.481 58 D HA 0.331 4.970 4.640 -0.002 0.000 0.246 58 D C -0.050 176.380 176.300 0.216 0.000 1.109 58 D CA -0.547 53.534 54.000 0.135 0.000 0.845 58 D CB 2.114 42.956 40.800 0.071 0.000 1.160 58 D HN 0.698 nan 8.370 nan 0.000 0.534 59 K N 0.966 121.496 120.400 0.216 0.000 2.044 59 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 59 K C 1.874 178.538 176.600 0.106 0.000 1.049 59 K CA 1.879 58.275 56.287 0.181 0.000 0.927 59 K CB 0.106 32.701 32.500 0.159 0.000 0.713 59 K HN 0.372 nan 8.250 nan 0.000 0.443 60 S N 0.537 116.289 115.700 0.086 0.000 2.343 60 S HA -0.194 4.275 4.470 -0.002 0.000 0.212 60 S C 2.324 176.958 174.600 0.056 0.000 1.033 60 S CA 1.860 60.097 58.200 0.062 0.000 1.004 60 S CB -1.323 61.909 63.200 0.054 0.000 0.977 60 S HN 0.550 nan 8.310 nan 0.000 0.427 61 T N -0.460 114.128 114.554 0.057 0.000 2.778 61 T HA 0.082 4.431 4.350 -0.002 0.000 0.269 61 T C 1.823 176.554 174.700 0.052 0.000 1.050 61 T CA 2.040 64.171 62.100 0.050 0.000 1.137 61 T CB -1.226 67.672 68.868 0.051 0.000 0.860 61 T HN 1.251 nan 8.240 nan 0.000 0.468 62 G N 1.218 110.058 108.800 0.067 0.000 2.205 62 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.261 62 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.261 62 G C 0.374 175.313 174.900 0.064 0.000 0.980 62 G CA 0.160 45.293 45.100 0.055 0.000 0.632 62 G HN 1.397 nan 8.290 nan 0.000 0.533 63 A N -0.381 122.486 122.820 0.078 0.000 2.445 63 A HA 0.632 4.951 4.320 -0.002 0.000 0.242 63 A C 0.283 177.948 177.584 0.134 0.000 1.075 63 A CA 0.779 52.867 52.037 0.085 0.000 0.777 63 A CB 0.964 20.007 19.000 0.073 0.000 1.013 63 A HN 1.229 nan 8.150 nan 0.000 0.493 64 V N 1.614 121.612 119.914 0.139 0.000 2.588 64 V HA 0.578 4.697 4.120 -0.002 0.000 0.304 64 V C 0.573 176.798 176.094 0.219 0.000 1.042 64 V CA -0.332 62.097 62.300 0.215 0.000 0.877 64 V CB 1.460 33.414 31.823 0.218 0.000 0.996 64 V HN 1.268 nan 8.190 nan 0.000 0.425 65 A N 3.654 126.638 122.820 0.273 0.000 2.388 65 A HA 0.684 5.003 4.320 -0.002 0.000 0.257 65 A C 0.396 178.220 177.584 0.400 0.000 1.095 65 A CA -0.087 52.119 52.037 0.283 0.000 0.791 65 A CB 0.343 19.508 19.000 0.275 0.000 1.029 65 A HN 0.791 nan 8.150 nan 0.000 0.489 66 S N 2.377 118.226 115.700 0.248 0.000 2.525 66 S HA 0.742 5.211 4.470 -0.002 0.000 0.290 66 S C -0.503 174.210 174.600 0.188 0.000 1.152 66 S CA -0.473 57.790 58.200 0.105 0.000 1.072 66 S CB 0.605 63.773 63.200 -0.053 0.000 1.027 66 S HN 0.787 nan 8.310 nan 0.000 0.500 67 W N -0.073 121.276 121.300 0.083 0.000 3.018 67 W HA 0.845 5.504 4.660 -0.001 0.000 0.352 67 W C -1.361 175.093 176.519 -0.109 0.000 1.230 67 W CA -1.384 55.918 57.345 -0.071 0.000 1.162 67 W CB 1.102 30.558 29.460 -0.006 0.000 1.483 67 W HN 0.781 nan 8.180 nan 0.000 0.584 68 A N 0.842 123.674 122.820 0.020 0.000 2.594 68 A HA 0.724 5.043 4.320 -0.002 0.000 0.295 68 A C -1.540 176.015 177.584 -0.049 0.000 1.071 68 A CA -0.505 51.518 52.037 -0.023 0.000 0.685 68 A CB 1.845 20.768 19.000 -0.128 0.000 1.285 68 A HN 0.698 nan 8.150 nan 0.000 0.405 69 T N 0.216 114.849 114.554 0.132 0.000 2.956 69 T HA 0.733 5.082 4.350 -0.002 0.000 0.312 69 T C -0.831 173.987 174.700 0.196 0.000 1.151 69 T CA 0.350 62.585 62.100 0.225 0.000 1.024 69 T CB 1.177 70.330 68.868 0.475 0.000 1.140 69 T HN 2.015 nan 8.240 nan 0.000 0.473 70 S N 2.764 118.644 115.700 0.301 0.000 2.595 70 S HA 0.992 5.461 4.470 -0.002 0.000 0.281 70 S C -1.237 173.660 174.600 0.495 0.000 1.117 70 S CA -0.823 57.484 58.200 0.179 0.000 0.873 70 S CB 1.792 65.037 63.200 0.075 0.000 1.108 70 S HN 1.148 nan 8.310 nan 0.000 0.477 71 F N -2.432 117.650 119.950 0.219 0.000 2.769 71 F HA 0.687 5.213 4.527 -0.001 0.000 0.313 71 F C -1.259 174.585 175.800 0.074 0.000 1.146 71 F CA -0.875 57.272 58.000 0.245 0.000 0.934 71 F CB 0.796 39.988 39.000 0.320 0.000 1.283 71 F HN 0.561 nan 8.300 nan 0.000 0.443 72 T N 1.805 116.535 114.554 0.294 0.000 2.859 72 T HA 0.884 5.233 4.350 -0.002 0.000 0.281 72 T C -0.680 174.101 174.700 0.136 0.000 1.005 72 T CA -0.280 61.891 62.100 0.118 0.000 1.025 72 T CB 1.524 70.452 68.868 0.100 0.000 0.977 72 T HN 1.085 nan 8.240 nan 0.000 0.458 73 A N 1.858 124.702 122.820 0.040 0.000 2.486 73 A HA 0.847 5.166 4.320 -0.002 0.000 0.300 73 A C -0.443 177.140 177.584 -0.001 0.000 1.048 73 A CA -0.798 51.234 52.037 -0.007 0.000 0.696 73 A CB 0.907 19.895 19.000 -0.020 0.000 1.278 73 A HN 1.040 nan 8.150 nan 0.000 0.405 74 N N 0.857 119.550 118.700 -0.012 0.000 2.321 74 N HA 0.733 5.472 4.740 -0.002 0.000 0.299 74 N C -1.049 174.453 175.510 -0.014 0.000 1.048 74 N CA -0.454 52.606 53.050 0.018 0.000 0.836 74 N CB 1.301 39.792 38.487 0.008 0.000 1.269 74 N HN 0.628 nan 8.380 nan 0.000 0.486 75 I N 1.199 121.780 120.570 0.017 0.000 2.439 75 I HA 0.609 4.778 4.170 -0.002 0.000 0.285 75 I C -0.406 175.682 176.117 -0.048 0.000 1.021 75 I CA -0.718 60.553 61.300 -0.049 0.000 1.091 75 I CB 1.384 39.394 38.000 0.016 0.000 1.242 75 I HN 0.662 nan 8.210 nan 0.000 0.439 76 F N 3.900 123.795 119.950 -0.090 0.000 2.467 76 F HA 0.910 5.436 4.527 -0.002 0.000 0.336 76 F C -0.179 175.572 175.800 -0.082 0.000 1.123 76 F CA -1.001 56.959 58.000 -0.068 0.000 0.964 76 F CB 1.519 40.487 39.000 -0.055 0.000 1.136 76 F HN 0.613 nan 8.300 nan 0.000 0.447 77 A N 5.136 127.918 122.820 -0.064 0.000 2.410 77 A HA 0.785 5.105 4.320 -0.002 0.000 0.289 77 A C -3.203 174.353 177.584 -0.046 0.000 1.200 77 A CA -1.762 50.244 52.037 -0.052 0.000 0.751 77 A CB 0.652 19.629 19.000 -0.039 0.000 1.161 77 A HN 0.540 nan 8.150 nan 0.000 0.459 78 P HA 0.358 nan 4.420 nan 0.000 0.268 78 P C 0.515 177.784 177.300 -0.052 0.000 1.205 78 P CA 1.368 64.441 63.100 -0.046 0.000 0.771 78 P CB 0.291 31.965 31.700 -0.044 0.000 0.858 79 N N 1.099 119.768 118.700 -0.053 0.000 2.573 79 N HA -0.226 4.513 4.740 -0.002 0.000 0.275 79 N C 1.041 176.523 175.510 -0.047 0.000 1.208 79 N CA 0.988 54.003 53.050 -0.058 0.000 0.688 79 N CB -2.405 36.030 38.487 -0.086 0.000 0.882 79 N HN 0.721 nan 8.380 nan 0.000 0.548 80 K N 0.167 120.540 120.400 -0.045 0.000 2.089 80 K HA -0.240 4.079 4.320 -0.002 0.000 0.210 80 K C 2.208 178.792 176.600 -0.027 0.000 1.048 80 K CA 2.390 58.648 56.287 -0.047 0.000 0.926 80 K CB -0.259 32.205 32.500 -0.061 0.000 0.714 80 K HN 1.051 nan 8.250 nan 0.000 0.448 81 S N -0.215 115.474 115.700 -0.017 0.000 2.595 81 S HA -0.019 4.450 4.470 -0.002 0.000 0.235 81 S C 0.700 175.356 174.600 0.094 0.000 0.974 81 S CA 0.690 58.901 58.200 0.018 0.000 0.942 81 S CB 0.197 63.401 63.200 0.006 0.000 0.766 81 S HN 0.247 nan 8.310 nan 0.000 0.536 82 S N 1.563 117.302 115.700 0.065 0.000 2.661 82 S HA 0.299 4.768 4.470 -0.002 0.000 0.245 82 S C 0.180 174.926 174.600 0.242 0.000 1.117 82 S CA -0.724 57.543 58.200 0.112 0.000 1.091 82 S CB 0.146 63.167 63.200 -0.298 0.000 0.887 82 S HN 0.527 nan 8.310 nan 0.000 0.491 83 S N 1.451 117.261 115.700 0.183 0.000 2.545 83 S HA 0.859 5.329 4.470 -0.002 0.000 0.275 83 S C -0.093 174.602 174.600 0.159 0.000 1.299 83 S CA -0.479 57.793 58.200 0.121 0.000 1.048 83 S CB 1.373 64.590 63.200 0.027 0.000 0.938 83 S HN 0.898 nan 8.310 nan 0.000 0.496 84 A N 1.467 124.385 122.820 0.164 0.000 2.581 84 A HA 0.539 4.859 4.320 -0.002 0.000 0.294 84 A C -0.290 177.427 177.584 0.222 0.000 1.035 84 A CA -0.652 51.476 52.037 0.153 0.000 0.684 84 A CB 0.647 19.713 19.000 0.110 0.000 1.282 84 A HN 0.709 nan 8.150 nan 0.000 0.417 85 D N -0.036 120.486 120.400 0.204 0.000 2.423 85 D HA 0.419 5.058 4.640 -0.002 0.000 0.208 85 D C 0.872 177.279 176.300 0.178 0.000 1.068 85 D CA 1.845 55.925 54.000 0.135 0.000 0.860 85 D CB 1.178 42.033 40.800 0.091 0.000 0.992 85 D HN 1.546 nan 8.370 nan 0.000 0.504 86 G N 0.706 109.671 108.800 0.275 0.000 2.331 86 G HA2 0.019 3.978 3.960 -0.002 0.000 0.402 86 G HA3 0.019 3.978 3.960 -0.002 0.000 0.402 86 G C -1.614 173.406 174.900 0.199 0.000 1.275 86 G CA -0.475 44.831 45.100 0.344 0.000 1.003 86 G HN 0.136 nan 8.290 nan 0.000 0.500 87 I N -0.178 120.566 120.570 0.290 0.000 2.865 87 I HA 0.815 4.984 4.170 -0.002 0.000 0.302 87 I C -0.342 175.984 176.117 0.348 0.000 1.140 87 I CA -0.753 60.669 61.300 0.204 0.000 1.021 87 I CB 1.941 40.078 38.000 0.228 0.000 1.233 87 I HN 1.786 nan 8.210 nan 0.000 0.427 88 A N 5.243 128.225 122.820 0.269 0.000 2.515 88 A HA 0.661 4.980 4.320 -0.002 0.000 0.298 88 A C -1.849 175.915 177.584 0.301 0.000 1.059 88 A CA -0.418 51.827 52.037 0.347 0.000 0.698 88 A CB 1.358 20.475 19.000 0.196 0.000 1.289 88 A HN 0.610 nan 8.150 nan 0.000 0.404 89 F N 1.871 121.972 119.950 0.252 0.000 2.408 89 F HA 0.734 5.260 4.527 -0.001 0.000 0.344 89 F C 0.187 176.006 175.800 0.032 0.000 1.112 89 F CA -0.037 57.987 58.000 0.041 0.000 1.096 89 F CB 1.223 40.377 39.000 0.256 0.000 1.129 89 F HN 0.920 nan 8.300 nan 0.000 0.486 90 A N 5.341 127.642 122.820 -0.865 0.000 2.566 90 A HA 0.826 5.145 4.320 -0.002 0.000 0.292 90 A C -2.212 175.044 177.584 -0.546 0.000 1.112 90 A CA -0.738 50.986 52.037 -0.521 0.000 0.707 90 A CB 1.464 20.309 19.000 -0.259 0.000 1.302 90 A HN 0.648 nan 8.150 nan 0.000 0.409 91 L N 1.116 122.164 121.223 -0.292 0.000 2.342 91 L HA 0.630 4.969 4.340 -0.002 0.000 0.276 91 L C -0.104 176.671 176.870 -0.159 0.000 0.997 91 L CA -0.433 54.271 54.840 -0.228 0.000 0.838 91 L CB 1.436 43.385 42.059 -0.184 0.000 1.224 91 L HN 0.772 nan 8.230 nan 0.000 0.416 92 V N 1.208 121.013 119.914 -0.181 0.000 3.074 92 V HA 0.833 4.952 4.120 -0.002 0.000 0.314 92 V C -2.712 173.258 176.094 -0.207 0.000 1.117 92 V CA -2.790 59.394 62.300 -0.193 0.000 1.014 92 V CB 2.076 33.755 31.823 -0.240 0.000 1.057 92 V HN 0.431 nan 8.190 nan 0.000 0.438 93 P HA 0.200 nan 4.420 nan 0.000 0.268 93 P C 1.250 178.429 177.300 -0.201 0.000 1.204 93 P CA 0.441 63.455 63.100 -0.143 0.000 0.768 93 P CB 0.933 32.570 31.700 -0.105 0.000 0.842 94 V N 2.582 122.387 119.914 -0.181 0.000 2.241 94 V HA -0.329 3.790 4.120 -0.002 0.000 0.256 94 V C 2.104 178.058 176.094 -0.233 0.000 1.060 94 V CA 2.569 64.743 62.300 -0.210 0.000 1.065 94 V CB -2.413 29.314 31.823 -0.160 0.000 0.685 94 V HN 0.641 nan 8.190 nan 0.000 0.467 95 G N -0.483 108.213 108.800 -0.174 0.000 2.535 95 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.218 95 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.218 95 G C 0.942 175.743 174.900 -0.166 0.000 1.122 95 G CA 0.789 45.797 45.100 -0.154 0.000 0.769 95 G HN 0.954 nan 8.290 nan 0.000 0.549 96 S N 0.857 116.438 115.700 -0.199 0.000 3.799 96 S HA -0.079 4.390 4.470 -0.002 0.000 0.454 96 S C 0.303 174.810 174.600 -0.155 0.000 1.130 96 S CA 0.232 58.317 58.200 -0.191 0.000 0.966 96 S CB 0.001 63.045 63.200 -0.260 0.000 0.680 96 S HN 0.369 nan 8.310 nan 0.000 0.496 97 E N 5.018 125.158 120.200 -0.100 0.000 2.248 97 E HA 0.436 4.785 4.350 -0.002 0.000 0.272 97 E C -2.164 174.407 176.600 -0.049 0.000 1.008 97 E CA -2.302 54.061 56.400 -0.061 0.000 0.856 97 E CB 0.574 30.244 29.700 -0.050 0.000 1.120 97 E HN 0.423 nan 8.360 nan 0.000 0.397 98 P HA -0.022 nan 4.420 nan 0.000 0.269 98 P C 0.075 177.353 177.300 -0.036 0.000 1.211 98 P CA 0.232 63.326 63.100 -0.012 0.000 0.781 98 P CB 0.691 32.395 31.700 0.006 0.000 0.877 99 K N 0.215 120.587 120.400 -0.045 0.000 2.512 99 K HA 0.408 4.727 4.320 -0.002 0.000 0.272 99 K C 0.417 176.998 176.600 -0.032 0.000 1.033 99 K CA -0.598 55.653 56.287 -0.060 0.000 1.096 99 K CB -0.197 32.248 32.500 -0.092 0.000 1.498 99 K HN 0.309 nan 8.250 nan 0.000 0.629 100 S N 1.846 117.514 115.700 -0.053 0.000 2.566 100 S HA 0.004 4.473 4.470 -0.002 0.000 0.280 100 S C 0.602 175.292 174.600 0.149 0.000 1.343 100 S CA -0.391 57.810 58.200 0.002 0.000 1.036 100 S CB -0.057 63.025 63.200 -0.197 0.000 0.866 100 S HN 0.594 nan 8.310 nan 0.000 0.526 105 L N 0.484 121.829 121.223 0.203 0.000 4.137 105 L HA -0.286 4.053 4.340 -0.002 0.000 0.421 105 L C 1.347 178.244 176.870 0.044 0.000 1.162 105 L CA 0.974 55.874 54.840 0.100 0.000 0.978 105 L CB -2.122 39.996 42.059 0.098 0.000 1.957 105 L HN 0.638 nan 8.230 nan 0.000 0.978 106 G N -1.048 107.798 108.800 0.076 0.000 2.179 106 G HA2 -0.254 3.706 3.960 -0.002 0.000 0.257 106 G HA3 -0.254 3.706 3.960 -0.002 0.000 0.257 106 G C 0.542 175.402 174.900 -0.068 0.000 1.010 106 G CA 0.782 45.888 45.100 0.011 0.000 0.736 106 G HN 1.060 nan 8.290 nan 0.000 0.513 107 V N -5.504 114.320 119.914 -0.149 0.000 3.426 107 V HA 0.714 4.833 4.120 -0.002 0.000 0.271 107 V C 0.527 176.226 176.094 -0.658 0.000 1.530 107 V CA 0.036 62.081 62.300 -0.426 0.000 1.021 107 V CB -0.162 31.284 31.823 -0.628 0.000 0.824 107 V HN 0.262 nan 8.190 nan 0.000 0.432 108 F N 0.698 120.659 119.950 0.019 0.000 2.611 108 F HA 0.764 5.290 4.527 -0.002 0.000 0.324 108 F C 0.728 176.396 175.800 -0.220 0.000 1.061 108 F CA -1.138 56.833 58.000 -0.048 0.000 0.954 108 F CB 1.662 40.673 39.000 0.019 0.000 1.301 108 F HN -0.231 nan 8.300 nan 0.000 0.482 109 D N -0.773 119.546 120.400 -0.134 0.000 2.455 109 D HA 0.108 4.747 4.640 -0.002 0.000 0.228 109 D C 0.235 176.060 176.300 -0.792 0.000 1.070 109 D CA 0.782 54.471 54.000 -0.519 0.000 0.881 109 D CB 0.838 41.483 40.800 -0.258 0.000 1.087 109 D HN 0.379 nan 8.370 nan 0.000 0.498 110 S N 0.129 115.613 115.700 -0.360 0.000 2.638 110 S HA 0.292 4.761 4.470 -0.002 0.000 0.274 110 S C -0.840 173.743 174.600 -0.028 0.000 1.157 110 S CA -0.697 57.430 58.200 -0.123 0.000 0.826 110 S CB 1.889 65.039 63.200 -0.082 0.000 1.139 110 S HN -0.128 nan 8.310 nan 0.000 0.474 111 D N 0.435 120.823 120.400 -0.020 0.000 2.336 111 D HA 0.214 4.853 4.640 -0.002 0.000 0.228 111 D C 0.099 176.350 176.300 -0.082 0.000 1.120 111 D CA -0.090 53.811 54.000 -0.164 0.000 0.839 111 D CB -0.134 40.604 40.800 -0.104 0.000 0.932 111 D HN 0.268 nan 8.370 nan 0.000 0.509 112 V N 1.420 121.303 119.914 -0.052 0.000 2.435 112 V HA 0.144 4.263 4.120 -0.002 0.000 0.290 112 V C -0.588 175.504 176.094 -0.004 0.000 1.030 112 V CA -1.277 61.021 62.300 -0.003 0.000 0.881 112 V CB 1.204 33.040 31.823 0.022 0.000 0.983 112 V HN 0.109 nan 8.190 nan 0.000 0.445 113 Y N 4.146 124.395 120.300 -0.086 0.000 2.805 113 Y HA 0.162 4.711 4.550 -0.002 0.000 0.331 113 Y C 0.142 176.010 175.900 -0.053 0.000 1.241 113 Y CA 0.443 58.493 58.100 -0.083 0.000 1.546 113 Y CB 0.341 38.765 38.460 -0.060 0.000 1.248 113 Y HN 0.732 nan 8.280 nan 0.000 0.559 114 D N 5.098 125.326 120.400 -0.286 0.000 2.330 114 D HA 0.109 4.748 4.640 -0.002 0.000 0.249 114 D C 0.403 176.544 176.300 -0.265 0.000 1.306 114 D CA -0.392 53.531 54.000 -0.129 0.000 0.956 114 D CB 0.240 40.992 40.800 -0.081 0.000 1.261 114 D HN 0.680 nan 8.370 nan 0.000 0.544 115 N N 1.117 119.729 118.700 -0.146 0.000 2.258 115 N HA -0.233 4.506 4.740 -0.002 0.000 0.187 115 N C 1.630 177.113 175.510 -0.046 0.000 1.012 115 N CA 1.899 54.899 53.050 -0.082 0.000 0.870 115 N CB 0.276 38.866 38.487 0.172 0.000 0.977 115 N HN 0.355 nan 8.380 nan 0.000 0.434 116 S N -1.034 114.651 115.700 -0.025 0.000 2.442 116 S HA -0.052 4.417 4.470 -0.002 0.000 0.236 116 S C 1.996 176.579 174.600 -0.029 0.000 1.007 116 S CA 0.801 58.991 58.200 -0.016 0.000 0.965 116 S CB -0.458 62.736 63.200 -0.010 0.000 0.773 116 S HN 0.397 nan 8.310 nan 0.000 0.504 117 A N 0.874 123.667 122.820 -0.045 0.000 1.930 117 A HA 0.003 4.322 4.320 -0.002 0.000 0.217 117 A C 1.273 178.847 177.584 -0.016 0.000 1.175 117 A CA 1.173 53.200 52.037 -0.017 0.000 0.627 117 A CB -0.592 18.431 19.000 0.037 0.000 0.815 117 A HN 0.482 nan 8.150 nan 0.000 0.443 118 Q N -0.181 119.605 119.800 -0.023 0.000 2.435 118 Q HA -0.144 4.195 4.340 -0.002 0.000 0.312 118 Q C -0.810 175.189 176.000 -0.002 0.000 1.333 118 Q CA 1.429 57.228 55.803 -0.007 0.000 0.883 118 Q CB -2.440 26.294 28.738 -0.007 0.000 1.170 118 Q HN 0.595 nan 8.270 nan 0.000 0.443 119 T N -0.702 113.878 114.554 0.044 0.000 2.916 119 T HA 0.662 5.012 4.350 -0.002 0.000 0.298 119 T C -0.401 174.409 174.700 0.183 0.000 1.031 119 T CA -0.488 61.645 62.100 0.054 0.000 0.993 119 T CB 2.468 71.311 68.868 -0.042 0.000 1.045 119 T HN 0.017 nan 8.240 nan 0.000 0.454 120 V N 2.000 121.984 119.914 0.116 0.000 2.709 120 V HA 0.954 5.073 4.120 -0.002 0.000 0.308 120 V C -0.457 175.731 176.094 0.158 0.000 1.062 120 V CA -0.624 61.788 62.300 0.186 0.000 0.901 120 V CB 1.697 33.601 31.823 0.135 0.000 1.003 120 V HN 1.158 nan 8.190 nan 0.000 0.425 121 A N 3.638 126.606 122.820 0.248 0.000 2.587 121 A HA 0.900 5.219 4.320 -0.002 0.000 0.293 121 A C -1.573 176.160 177.584 0.248 0.000 1.087 121 A CA -0.576 51.583 52.037 0.204 0.000 0.692 121 A CB 2.162 21.231 19.000 0.114 0.000 1.291 121 A HN 0.653 nan 8.150 nan 0.000 0.407 122 V N 2.266 122.352 119.914 0.287 0.000 2.357 122 V HA 0.403 4.522 4.120 -0.002 0.000 0.284 122 V C 0.050 176.200 176.094 0.092 0.000 1.018 122 V CA -0.294 62.118 62.300 0.185 0.000 0.841 122 V CB 1.036 33.033 31.823 0.290 0.000 0.991 122 V HN 0.997 nan 8.190 nan 0.000 0.437 123 E N 4.205 124.356 120.200 -0.082 0.000 2.248 123 E HA 0.602 4.951 4.350 -0.002 0.000 0.272 123 E C -1.453 174.862 176.600 -0.475 0.000 1.008 123 E CA -0.655 55.710 56.400 -0.058 0.000 0.856 123 E CB 1.538 31.286 29.700 0.079 0.000 1.120 123 E HN 0.429 nan 8.360 nan 0.000 0.397 124 F N 1.267 121.249 119.950 0.053 0.000 2.622 124 F HA 0.205 4.731 4.527 -0.002 0.000 0.338 124 F C -0.288 175.618 175.800 0.176 0.000 1.334 124 F CA -0.934 57.052 58.000 -0.024 0.000 1.179 124 F CB 0.960 39.853 39.000 -0.178 0.000 1.471 124 F HN 0.435 nan 8.300 nan 0.000 0.576 125 D N 1.234 121.664 120.400 0.050 0.000 2.417 125 D HA 0.064 4.703 4.640 -0.002 0.000 0.250 125 D C 1.220 177.565 176.300 0.075 0.000 1.166 125 D CA 0.532 54.504 54.000 -0.047 0.000 0.881 125 D CB 1.375 41.856 40.800 -0.531 0.000 1.164 125 D HN 0.541 nan 8.370 nan 0.000 0.467 126 T N -0.639 113.996 114.554 0.134 0.000 2.971 126 T HA 0.251 4.600 4.350 -0.002 0.000 0.252 126 T C 0.678 175.388 174.700 0.017 0.000 1.022 126 T CA -0.232 61.901 62.100 0.054 0.000 0.980 126 T CB -0.258 68.661 68.868 0.085 0.000 1.044 126 T HN 0.196 nan 8.240 nan 0.000 0.501 127 F N 1.019 120.988 119.950 0.031 0.000 2.467 127 F HA 0.798 5.324 4.527 -0.002 0.000 0.336 127 F C 0.384 176.168 175.800 -0.026 0.000 1.123 127 F CA -1.767 56.213 58.000 -0.033 0.000 0.964 127 F CB 1.425 40.373 39.000 -0.087 0.000 1.136 127 F HN 0.167 nan 8.300 nan 0.000 0.447 128 S N 2.736 118.404 115.700 -0.054 0.000 2.494 128 S HA 0.237 4.706 4.470 -0.002 0.000 0.312 128 S C -0.118 174.340 174.600 -0.237 0.000 1.121 128 S CA -0.383 57.776 58.200 -0.068 0.000 1.068 128 S CB -1.262 61.911 63.200 -0.045 0.000 1.141 128 S HN 0.670 nan 8.310 nan 0.000 0.527 129 N N 3.712 122.169 118.700 -0.405 0.000 2.402 129 N HA 0.120 4.859 4.740 -0.002 0.000 0.259 129 N C 0.762 175.824 175.510 -0.747 0.000 1.167 129 N CA -0.210 52.394 53.050 -0.744 0.000 0.949 129 N CB 0.727 38.370 38.487 -1.407 0.000 1.212 129 N HN 0.638 nan 8.380 nan 0.000 0.493 133 D N 3.886 124.160 120.400 -0.210 0.000 2.339 133 D HA 0.350 4.989 4.640 -0.002 0.000 0.245 133 D C -2.005 174.195 176.300 -0.168 0.000 1.115 133 D CA -0.924 53.022 54.000 -0.090 0.000 0.917 133 D CB 0.968 41.712 40.800 -0.093 0.000 1.192 133 D HN -0.148 nan 8.370 nan 0.000 0.428 134 P HA 0.145 nan 4.420 nan 0.000 0.276 134 P C 0.711 177.945 177.300 -0.110 0.000 1.252 134 P CA -0.319 62.668 63.100 -0.188 0.000 0.802 134 P CB 0.392 31.948 31.700 -0.239 0.000 1.035 135 T N -1.894 112.624 114.554 -0.059 0.000 2.721 135 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 135 T C 1.034 175.737 174.700 0.005 0.000 1.038 135 T CA 1.689 63.772 62.100 -0.030 0.000 1.145 135 T CB -0.610 68.246 68.868 -0.020 0.000 0.858 135 T HN 0.653 nan 8.240 nan 0.000 0.459 136 S N 0.032 115.759 115.700 0.044 0.000 2.751 136 S HA 0.603 5.072 4.470 -0.002 0.000 0.310 136 S C -0.630 174.085 174.600 0.192 0.000 1.128 136 S CA -1.356 56.887 58.200 0.072 0.000 0.931 136 S CB 1.531 64.755 63.200 0.039 0.000 1.177 136 S HN 0.284 nan 8.310 nan 0.000 0.530 137 R N 1.845 122.395 120.500 0.084 0.000 2.583 137 R HA 0.303 4.642 4.340 -0.002 0.000 0.274 137 R C 0.339 176.799 176.300 0.268 0.000 0.998 137 R CA 0.441 56.584 56.100 0.071 0.000 1.081 137 R CB -0.148 29.980 30.300 -0.288 0.000 0.940 137 R HN 0.804 nan 8.270 nan 0.000 0.413 138 H N 0.461 119.708 119.070 0.295 0.000 2.960 138 H HA 0.489 5.044 4.556 -0.002 0.000 0.338 138 H C -0.778 174.691 175.328 0.236 0.000 1.261 138 H CA -1.166 55.041 56.048 0.264 0.000 1.136 138 H CB 1.259 31.107 29.762 0.143 0.000 1.875 138 H HN 0.352 nan 8.280 nan 0.000 0.550 139 I N 0.878 121.525 120.570 0.129 0.000 2.406 139 I HA 0.539 4.708 4.170 -0.002 0.000 0.290 139 I C 0.269 176.369 176.117 -0.028 0.000 0.999 139 I CA -0.556 60.628 61.300 -0.194 0.000 1.124 139 I CB 1.887 39.736 38.000 -0.251 0.000 1.289 139 I HN 0.764 nan 8.210 nan 0.000 0.441 140 G N 6.210 114.966 108.800 -0.073 0.000 2.605 140 G HA2 0.779 4.738 3.960 -0.002 0.000 0.296 140 G HA3 0.779 4.738 3.960 -0.002 0.000 0.296 140 G C -1.072 173.838 174.900 0.017 0.000 1.304 140 G CA -0.575 44.562 45.100 0.061 0.000 0.941 140 G HN 0.467 nan 8.290 nan 0.000 0.475 141 I N 1.635 122.242 120.570 0.061 0.000 2.354 141 I HA 0.229 4.398 4.170 -0.002 0.000 0.286 141 I C -1.082 175.087 176.117 0.087 0.000 1.007 141 I CA -0.737 60.614 61.300 0.086 0.000 1.167 141 I CB 1.652 39.706 38.000 0.090 0.000 1.320 141 I HN 0.219 nan 8.210 nan 0.000 0.458 142 D N 6.761 127.233 120.400 0.120 0.000 2.280 142 D HA 0.348 4.988 4.640 -0.002 0.000 0.236 142 D C -0.395 175.949 176.300 0.074 0.000 1.082 142 D CA -0.172 53.865 54.000 0.062 0.000 0.834 142 D CB 2.411 43.311 40.800 0.167 0.000 1.100 142 D HN 0.044 nan 8.370 nan 0.000 0.486 143 V N 3.705 123.589 119.914 -0.050 0.000 2.325 143 V HA 0.231 4.350 4.120 -0.002 0.000 0.280 143 V C 0.291 176.246 176.094 -0.232 0.000 1.016 143 V CA -0.946 61.341 62.300 -0.021 0.000 0.818 143 V CB 0.435 32.301 31.823 0.071 0.000 1.019 143 V HN 0.578 nan 8.190 nan 0.000 0.434 144 N N 2.193 120.742 118.700 -0.252 0.000 2.735 144 N HA -0.184 4.555 4.740 -0.002 0.000 0.248 144 N C -0.013 175.087 175.510 -0.684 0.000 1.083 144 N CA 1.530 54.335 53.050 -0.407 0.000 0.703 144 N CB -0.512 37.562 38.487 -0.689 0.000 1.005 144 N HN 0.957 nan 8.380 nan 0.000 0.550 145 S N -0.907 114.054 115.700 -1.232 0.000 2.606 145 S HA 0.304 4.773 4.470 -0.002 0.000 0.290 145 S C 0.191 174.085 174.600 -1.175 0.000 1.103 145 S CA -0.741 56.885 58.200 -0.956 0.000 0.870 145 S CB 0.609 63.553 63.200 -0.427 0.000 1.077 145 S HN 0.024 nan 8.310 nan 0.000 0.448 146 I N 2.601 122.707 120.570 -0.772 0.000 3.334 146 I HA 0.269 4.439 4.170 -0.002 0.000 0.282 146 I C 0.684 176.444 176.117 -0.595 0.000 1.313 146 I CA 0.918 61.880 61.300 -0.563 0.000 1.396 146 I CB -0.292 37.292 38.000 -0.694 0.000 1.054 146 I HN 0.491 nan 8.210 nan 0.000 0.495 147 K N 1.553 121.672 120.400 -0.469 0.000 2.263 147 K HA 0.250 4.569 4.320 -0.002 0.000 0.282 147 K C 0.052 176.585 176.600 -0.111 0.000 1.089 147 K CA -0.131 56.030 56.287 -0.211 0.000 0.907 147 K CB 0.678 33.111 32.500 -0.112 0.000 1.148 147 K HN 0.124 nan 8.250 nan 0.000 0.470 148 S N 2.944 118.635 115.700 -0.015 0.000 2.573 148 S HA 0.012 4.481 4.470 -0.002 0.000 0.277 148 S C 1.589 176.202 174.600 0.022 0.000 1.346 148 S CA -0.353 57.861 58.200 0.023 0.000 1.034 148 S CB 0.461 63.716 63.200 0.092 0.000 0.879 148 S HN 0.699 nan 8.310 nan 0.000 0.528 149 I N -2.233 118.356 120.570 0.033 0.000 3.883 149 I HA 0.468 4.637 4.170 -0.002 0.000 0.326 149 I C 0.572 176.714 176.117 0.042 0.000 1.283 149 I CA -0.278 61.045 61.300 0.038 0.000 1.161 149 I CB -0.290 37.740 38.000 0.049 0.000 1.012 149 I HN 0.529 nan 8.210 nan 0.000 0.421 150 R N 1.219 121.748 120.500 0.048 0.000 2.736 150 R HA 0.604 4.943 4.340 -0.002 0.000 0.250 150 R C -0.636 175.701 176.300 0.061 0.000 1.098 150 R CA -0.049 56.080 56.100 0.049 0.000 0.978 150 R CB -0.087 30.243 30.300 0.050 0.000 1.263 150 R HN 0.403 nan 8.270 nan 0.000 0.460 151 T N -1.219 113.372 114.554 0.062 0.000 2.865 151 T HA 0.975 5.324 4.350 -0.002 0.000 0.294 151 T C -0.333 174.429 174.700 0.103 0.000 1.119 151 T CA -0.418 61.739 62.100 0.094 0.000 1.007 151 T CB 2.138 71.047 68.868 0.067 0.000 1.225 151 T HN 2.220 nan 8.240 nan 0.000 0.515 152 A N 0.699 123.610 122.820 0.151 0.000 2.488 152 A HA 0.731 5.050 4.320 -0.002 0.000 0.298 152 A C -0.121 177.598 177.584 0.225 0.000 1.044 152 A CA -0.804 51.334 52.037 0.168 0.000 0.693 152 A CB 1.564 20.661 19.000 0.161 0.000 1.272 152 A HN 0.803 nan 8.150 nan 0.000 0.402 153 S N 1.073 116.907 115.700 0.222 0.000 2.549 153 S HA 0.308 4.778 4.470 -0.002 0.000 0.286 153 S C -0.791 173.951 174.600 0.238 0.000 1.314 153 S CA 0.640 58.977 58.200 0.229 0.000 1.062 153 S CB 0.013 63.332 63.200 0.199 0.000 0.865 153 S HN 0.848 nan 8.310 nan 0.000 0.498 154 W N 3.496 124.728 121.300 -0.112 0.000 2.647 154 W HA 0.589 5.248 4.660 -0.001 0.000 0.328 154 W C -0.180 176.161 176.519 -0.297 0.000 1.018 154 W CA -1.667 55.386 57.345 -0.487 0.000 1.245 154 W CB 0.400 29.665 29.460 -0.326 0.000 1.356 154 W HN 0.635 nan 8.180 nan 0.000 0.443 155 G N 6.356 114.993 108.800 -0.271 0.000 2.444 155 G HA2 0.344 4.303 3.960 -0.002 0.000 0.303 155 G HA3 0.344 4.303 3.960 -0.002 0.000 0.303 155 G C -1.039 173.677 174.900 -0.305 0.000 1.032 155 G CA -0.654 44.371 45.100 -0.125 0.000 1.137 155 G HN 0.686 nan 8.290 nan 0.000 0.430 156 L N 3.447 124.238 121.223 -0.720 0.000 2.418 156 L HA 0.583 4.922 4.340 -0.002 0.000 0.274 156 L C 0.624 177.313 176.870 -0.303 0.000 1.135 156 L CA -0.326 54.137 54.840 -0.628 0.000 0.870 156 L CB 0.831 42.366 42.059 -0.873 0.000 1.154 156 L HN 0.439 nan 8.230 nan 0.000 0.462 157 A N 4.685 127.282 122.820 -0.371 0.000 2.736 157 A HA 0.295 4.615 4.320 -0.002 0.000 0.335 157 A C 0.107 177.570 177.584 -0.202 0.000 1.446 157 A CA -0.633 51.136 52.037 -0.447 0.000 1.028 157 A CB -0.757 17.694 19.000 -0.914 0.000 1.154 157 A HN 0.819 nan 8.150 nan 0.000 0.507 158 N N 1.684 120.304 118.700 -0.133 0.000 2.294 158 N HA 0.193 4.932 4.740 -0.002 0.000 0.263 158 N C 1.490 176.970 175.510 -0.049 0.000 1.281 158 N CA 2.074 55.079 53.050 -0.075 0.000 0.846 158 N CB 0.290 38.729 38.487 -0.080 0.000 1.061 158 N HN 1.158 nan 8.380 nan 0.000 0.478 159 G N 2.482 111.269 108.800 -0.022 0.000 2.396 159 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.242 159 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.242 159 G C -0.041 174.867 174.900 0.013 0.000 1.069 159 G CA 0.462 45.555 45.100 -0.012 0.000 0.633 159 G HN 0.690 nan 8.290 nan 0.000 0.517 160 Q N 1.048 120.859 119.800 0.018 0.000 2.368 160 Q HA 0.319 4.658 4.340 -0.002 0.000 0.237 160 Q C 0.252 176.352 176.000 0.166 0.000 0.987 160 Q CA -0.234 55.608 55.803 0.065 0.000 0.896 160 Q CB 0.534 29.282 28.738 0.017 0.000 1.241 160 Q HN 0.656 nan 8.270 nan 0.000 0.485 161 N N -0.458 118.345 118.700 0.173 0.000 2.513 161 N HA 0.406 5.145 4.740 -0.002 0.000 0.274 161 N C -1.013 174.625 175.510 0.213 0.000 1.189 161 N CA -0.299 52.846 53.050 0.157 0.000 0.975 161 N CB 0.808 39.351 38.487 0.092 0.000 1.157 161 N HN 0.570 nan 8.380 nan 0.000 0.465 162 A N 1.518 124.357 122.820 0.033 0.000 2.335 162 A HA 0.277 4.596 4.320 -0.002 0.000 0.304 162 A C -0.804 176.664 177.584 -0.193 0.000 1.118 162 A CA -0.643 51.276 52.037 -0.197 0.000 0.757 162 A CB 0.781 19.593 19.000 -0.314 0.000 1.188 162 A HN 0.646 nan 8.150 nan 0.000 0.460 163 E N 1.923 122.011 120.200 -0.187 0.000 2.081 163 E HA 0.415 4.764 4.350 -0.002 0.000 0.276 163 E C -0.617 175.819 176.600 -0.272 0.000 0.950 163 E CA -0.348 55.946 56.400 -0.176 0.000 0.776 163 E CB 1.410 31.061 29.700 -0.082 0.000 1.094 163 E HN 0.680 nan 8.360 nan 0.000 0.402 164 I N 1.121 121.416 120.570 -0.458 0.000 2.750 164 I HA 0.617 4.786 4.170 -0.002 0.000 0.308 164 I C -1.465 174.400 176.117 -0.419 0.000 1.016 164 I CA -1.101 59.901 61.300 -0.496 0.000 1.098 164 I CB 1.395 38.936 38.000 -0.765 0.000 1.279 164 I HN 0.330 nan 8.210 nan 0.000 0.454 165 L N 6.338 127.426 121.223 -0.225 0.000 2.528 165 L HA 0.663 5.002 4.340 -0.002 0.000 0.267 165 L C -1.704 175.140 176.870 -0.045 0.000 0.961 165 L CA -0.145 54.620 54.840 -0.124 0.000 0.866 165 L CB 1.387 43.397 42.059 -0.082 0.000 1.248 165 L HN 0.679 nan 8.230 nan 0.000 0.404 166 I N 3.971 124.540 120.570 -0.001 0.000 2.441 166 I HA 0.734 4.903 4.170 -0.002 0.000 0.295 166 I C -0.150 175.965 176.117 -0.004 0.000 0.994 166 I CA -0.269 61.069 61.300 0.063 0.000 1.144 166 I CB 2.238 40.356 38.000 0.198 0.000 1.314 166 I HN 0.751 nan 8.210 nan 0.000 0.445 167 T N 2.123 116.605 114.554 -0.120 0.000 2.933 167 T HA 0.495 4.844 4.350 -0.002 0.000 0.305 167 T C -1.389 173.044 174.700 -0.446 0.000 1.092 167 T CA -0.742 61.172 62.100 -0.310 0.000 1.008 167 T CB 1.583 70.324 68.868 -0.212 0.000 1.102 167 T HN 0.407 nan 8.240 nan 0.000 0.469 168 Y N 3.151 122.873 120.300 -0.962 0.000 2.332 168 Y HA 0.571 5.120 4.550 -0.002 0.000 0.326 168 Y C -0.614 174.977 175.900 -0.515 0.000 0.978 168 Y CA -1.258 56.352 58.100 -0.816 0.000 1.205 168 Y CB 1.316 39.026 38.460 -1.249 0.000 1.131 168 Y HN 0.834 nan 8.280 nan 0.000 0.462 169 N N 4.462 122.664 118.700 -0.829 0.000 2.420 169 N HA 0.266 5.005 4.740 -0.002 0.000 0.249 169 N C 0.611 175.639 175.510 -0.802 0.000 1.033 169 N CA 0.575 53.256 53.050 -0.615 0.000 0.944 169 N CB 1.552 39.816 38.487 -0.372 0.000 1.113 169 N HN 0.854 nan 8.380 nan 0.000 0.502 170 A N 3.831 126.324 122.820 -0.544 0.000 2.019 170 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 170 A C 2.008 179.481 177.584 -0.184 0.000 1.164 170 A CA 1.719 53.576 52.037 -0.300 0.000 0.644 170 A CB -0.630 18.367 19.000 -0.004 0.000 0.805 170 A HN 0.725 nan 8.150 nan 0.000 0.449 171 A N -0.413 122.303 122.820 -0.174 0.000 1.898 171 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 171 A C 2.323 179.841 177.584 -0.110 0.000 1.181 171 A CA 2.307 54.278 52.037 -0.109 0.000 0.620 171 A CB -0.931 18.012 19.000 -0.095 0.000 0.819 171 A HN 0.777 nan 8.150 nan 0.000 0.442 172 T N -5.492 108.965 114.554 -0.161 0.000 3.022 172 T HA 0.234 4.583 4.350 -0.002 0.000 0.250 172 T C 0.733 175.358 174.700 -0.126 0.000 1.060 172 T CA 0.946 62.970 62.100 -0.126 0.000 1.013 172 T CB -0.027 68.765 68.868 -0.126 0.000 0.982 172 T HN 0.559 nan 8.240 nan 0.000 0.508 173 S N 0.059 115.628 115.700 -0.218 0.000 3.476 173 S HA -0.129 4.340 4.470 -0.002 0.000 0.309 173 S C -0.191 174.387 174.600 -0.035 0.000 1.222 173 S CA 0.403 58.536 58.200 -0.112 0.000 0.922 173 S CB -1.893 61.350 63.200 0.071 0.000 1.023 173 S HN 0.672 nan 8.310 nan 0.000 0.591 174 L N 1.565 122.665 121.223 -0.205 0.000 2.289 174 L HA 0.747 5.086 4.340 -0.002 0.000 0.285 174 L C -0.376 176.464 176.870 -0.050 0.000 1.049 174 L CA -0.355 54.440 54.840 -0.075 0.000 0.804 174 L CB 1.200 43.203 42.059 -0.092 0.000 1.195 174 L HN 0.292 nan 8.230 nan 0.000 0.428 175 L N 6.314 127.613 121.223 0.126 0.000 2.296 175 L HA 0.728 5.067 4.340 -0.002 0.000 0.286 175 L C -1.094 175.814 176.870 0.063 0.000 1.023 175 L CA -0.168 54.770 54.840 0.163 0.000 0.812 175 L CB 1.656 43.874 42.059 0.266 0.000 1.223 175 L HN 0.410 nan 8.230 nan 0.000 0.421 176 V N 4.038 123.959 119.914 0.011 0.000 2.735 176 V HA 0.964 5.084 4.120 -0.002 0.000 0.310 176 V C -0.242 175.866 176.094 0.023 0.000 1.061 176 V CA -0.375 61.930 62.300 0.008 0.000 0.913 176 V CB 1.390 33.198 31.823 -0.026 0.000 1.005 176 V HN 0.976 nan 8.190 nan 0.000 0.428 177 A N 2.815 125.657 122.820 0.037 0.000 2.475 177 A HA 0.994 5.313 4.320 -0.002 0.000 0.301 177 A C -0.490 177.121 177.584 0.045 0.000 1.059 177 A CA -0.462 51.606 52.037 0.052 0.000 0.710 177 A CB 2.128 21.171 19.000 0.071 0.000 1.288 177 A HN 1.336 nan 8.150 nan 0.000 0.408 178 S N -0.739 114.988 115.700 0.044 0.000 2.649 178 S HA 0.711 5.180 4.470 -0.002 0.000 0.274 178 S C -0.524 174.080 174.600 0.007 0.000 1.176 178 S CA -0.086 58.139 58.200 0.042 0.000 0.988 178 S CB 0.252 63.462 63.200 0.016 0.000 1.071 178 S HN 2.177 nan 8.310 nan 0.000 0.478 179 L N 2.050 123.291 121.223 0.030 0.000 2.334 179 L HA 1.040 5.380 4.340 -0.002 0.000 0.275 179 L C -0.265 176.609 176.870 0.007 0.000 1.036 179 L CA -1.018 53.754 54.840 -0.113 0.000 0.807 179 L CB 0.908 42.757 42.059 -0.351 0.000 1.231 179 L HN 0.869 nan 8.230 nan 0.000 0.438 180 V N 1.269 121.123 119.914 -0.100 0.000 2.711 180 V HA 0.388 4.507 4.120 -0.002 0.000 0.304 180 V C -0.926 175.139 176.094 -0.049 0.000 1.097 180 V CA -0.594 61.702 62.300 -0.007 0.000 0.906 180 V CB 1.432 33.249 31.823 -0.010 0.000 1.015 180 V HN 1.016 nan 8.190 nan 0.000 0.427 181 H N 5.920 125.087 119.070 0.162 0.000 2.641 181 H HA 0.307 4.862 4.556 -0.001 0.000 0.295 181 H C -1.860 173.523 175.328 0.091 0.000 1.070 181 H CA -1.743 54.388 56.048 0.139 0.000 1.257 181 H CB 1.946 31.828 29.762 0.199 0.000 1.393 181 H HN 0.416 nan 8.280 nan 0.000 0.464 182 P HA -0.155 nan 4.420 nan 0.000 0.217 182 P C 1.337 178.696 177.300 0.099 0.000 1.151 182 P CA 0.996 64.159 63.100 0.104 0.000 0.828 182 P CB 0.364 32.107 31.700 0.071 0.000 0.788 183 S N 0.459 116.226 115.700 0.111 0.000 2.392 183 S HA -0.180 4.289 4.470 -0.002 0.000 0.232 183 S C 1.467 176.104 174.600 0.062 0.000 1.041 183 S CA 1.229 59.472 58.200 0.072 0.000 1.026 183 S CB -0.843 62.392 63.200 0.060 0.000 0.845 183 S HN 0.249 nan 8.310 nan 0.000 0.465 184 R N 0.359 120.913 120.500 0.090 0.000 2.577 184 R HA 0.329 4.668 4.340 -0.002 0.000 0.344 184 R C -0.377 175.974 176.300 0.086 0.000 1.037 184 R CA -0.267 55.878 56.100 0.075 0.000 1.102 184 R CB 0.039 30.379 30.300 0.066 0.000 1.313 184 R HN 0.322 nan 8.270 nan 0.000 0.561 185 R N 1.324 121.876 120.500 0.086 0.000 3.484 185 R HA -0.159 4.180 4.340 -0.002 0.000 0.260 185 R C -0.136 176.194 176.300 0.050 0.000 1.053 185 R CA 1.314 57.449 56.100 0.060 0.000 0.703 185 R CB -2.219 28.100 30.300 0.032 0.000 1.089 185 R HN 0.424 nan 8.270 nan 0.000 0.459 186 T N -2.215 112.403 114.554 0.106 0.000 2.907 186 T HA 0.646 4.995 4.350 -0.002 0.000 0.284 186 T C 0.234 174.911 174.700 -0.037 0.000 1.004 186 T CA -0.226 61.907 62.100 0.055 0.000 1.063 186 T CB 2.224 71.258 68.868 0.277 0.000 0.992 186 T HN 0.260 nan 8.240 nan 0.000 0.483 187 S N 0.972 116.436 115.700 -0.394 0.000 2.546 187 S HA 0.747 5.216 4.470 -0.002 0.000 0.274 187 S C -1.892 172.275 174.600 -0.720 0.000 1.121 187 S CA -1.007 56.996 58.200 -0.328 0.000 0.887 187 S CB 0.944 64.052 63.200 -0.153 0.000 1.094 187 S HN 0.800 nan 8.310 nan 0.000 0.474 188 Y N 0.273 120.605 120.300 0.054 0.000 2.544 188 Y HA 0.757 5.306 4.550 -0.002 0.000 0.342 188 Y C -0.805 175.111 175.900 0.026 0.000 1.062 188 Y CA -1.272 56.865 58.100 0.062 0.000 1.023 188 Y CB 1.259 39.782 38.460 0.105 0.000 1.308 188 Y HN 0.839 nan 8.280 nan 0.000 0.457 189 I N 0.126 120.798 120.570 0.169 0.000 3.095 189 I HA 0.933 5.102 4.170 -0.002 0.000 0.310 189 I C -1.088 175.082 176.117 0.089 0.000 1.196 189 I CA -1.550 59.807 61.300 0.095 0.000 0.985 189 I CB 1.979 40.009 38.000 0.049 0.000 1.250 189 I HN 0.280 nan 8.210 nan 0.000 0.446 190 V N 0.317 120.266 119.914 0.059 0.000 2.851 190 V HA 0.874 4.993 4.120 -0.002 0.000 0.307 190 V C -0.561 175.559 176.094 0.042 0.000 1.129 190 V CA -0.568 61.764 62.300 0.052 0.000 0.932 190 V CB 1.328 33.176 31.823 0.042 0.000 1.024 190 V HN 0.970 nan 8.190 nan 0.000 0.426 191 S N 1.890 117.614 115.700 0.040 0.000 2.599 191 S HA 0.982 5.451 4.470 -0.002 0.000 0.287 191 S C -1.011 173.616 174.600 0.045 0.000 1.105 191 S CA -0.732 57.489 58.200 0.035 0.000 0.899 191 S CB 2.739 65.951 63.200 0.019 0.000 1.100 191 S HN 0.921 nan 8.310 nan 0.000 0.482 192 E N 0.368 120.600 120.200 0.053 0.000 2.649 192 E HA 0.246 4.595 4.350 -0.002 0.000 0.308 192 E C -1.431 175.220 176.600 0.085 0.000 1.017 192 E CA -0.272 56.167 56.400 0.064 0.000 0.848 192 E CB 1.243 30.987 29.700 0.073 0.000 1.240 192 E HN 0.621 nan 8.360 nan 0.000 0.421 193 R N 1.393 121.937 120.500 0.073 0.000 2.643 193 R HA 0.529 4.868 4.340 -0.002 0.000 0.270 193 R C -0.611 175.768 176.300 0.132 0.000 1.061 193 R CA -0.152 56.003 56.100 0.092 0.000 1.107 193 R CB 0.719 31.055 30.300 0.059 0.000 0.999 193 R HN 0.272 nan 8.270 nan 0.000 0.460 194 V N 2.716 122.747 119.914 0.195 0.000 2.653 194 V HA 0.003 4.122 4.120 -0.002 0.000 0.298 194 V C -0.812 175.395 176.094 0.189 0.000 1.097 194 V CA -0.866 61.543 62.300 0.181 0.000 0.908 194 V CB 1.819 33.748 31.823 0.178 0.000 1.024 194 V HN 0.679 nan 8.190 nan 0.000 0.435 195 D N 4.076 124.552 120.400 0.126 0.000 2.551 195 D HA 0.206 4.845 4.640 -0.002 0.000 0.223 195 D C 1.201 177.544 176.300 0.072 0.000 1.144 195 D CA 0.136 54.196 54.000 0.100 0.000 1.025 195 D CB 0.437 41.274 40.800 0.061 0.000 1.085 195 D HN 0.551 nan 8.370 nan 0.000 0.506 196 I N 1.384 121.999 120.570 0.076 0.000 2.300 196 I HA -0.358 3.811 4.170 -0.002 0.000 0.252 196 I C 1.949 178.069 176.117 0.005 0.000 1.119 196 I CA 1.572 62.889 61.300 0.028 0.000 1.384 196 I CB 0.073 38.050 38.000 -0.038 0.000 1.062 196 I HN 0.423 nan 8.210 nan 0.000 0.426 197 T N -2.529 111.941 114.554 -0.141 0.000 2.962 197 T HA -0.123 4.226 4.350 -0.002 0.000 0.270 197 T C 1.535 176.132 174.700 -0.173 0.000 1.088 197 T CA 1.148 62.984 62.100 -0.440 0.000 1.127 197 T CB -0.406 68.150 68.868 -0.518 0.000 0.883 197 T HN 0.441 nan 8.240 nan 0.000 0.493 198 N N 0.346 119.022 118.700 -0.039 0.000 2.388 198 N HA 0.008 4.747 4.740 -0.002 0.000 0.176 198 N C 1.426 176.987 175.510 0.085 0.000 1.062 198 N CA 0.466 53.535 53.050 0.031 0.000 0.895 198 N CB 0.304 38.820 38.487 0.049 0.000 1.018 198 N HN 0.411 nan 8.380 nan 0.000 0.456 199 E N 0.447 120.700 120.200 0.088 0.000 2.318 199 E HA 0.176 4.525 4.350 -0.002 0.000 0.193 199 E C 0.593 177.239 176.600 0.078 0.000 0.998 199 E CA 0.342 56.795 56.400 0.088 0.000 0.859 199 E CB 0.898 30.652 29.700 0.091 0.000 0.812 199 E HN 0.303 nan 8.360 nan 0.000 0.492 200 L N 0.162 121.458 121.223 0.121 0.000 2.403 200 L HA 0.423 4.762 4.340 -0.002 0.000 0.253 200 L C -2.611 174.392 176.870 0.221 0.000 1.045 200 L CA -2.446 52.474 54.840 0.132 0.000 0.845 200 L CB 2.337 44.463 42.059 0.112 0.000 1.447 200 L HN -0.258 nan 8.230 nan 0.000 0.411 201 P HA 0.159 nan 4.420 nan 0.000 0.276 201 P C 0.044 177.217 177.300 -0.212 0.000 1.261 201 P CA -0.391 62.741 63.100 0.053 0.000 0.800 201 P CB 0.799 32.502 31.700 0.004 0.000 1.066 202 E N -0.529 119.443 120.200 -0.379 0.000 2.110 202 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 202 E C -0.257 175.921 176.600 -0.703 0.000 0.988 202 E CA 1.293 57.147 56.400 -0.909 0.000 0.804 202 E CB -0.030 29.409 29.700 -0.435 0.000 0.745 202 E HN 0.442 nan 8.360 nan 0.000 0.458 203 Y N -0.570 119.559 120.300 -0.285 0.000 2.350 203 Y HA 0.310 4.859 4.550 -0.001 0.000 0.338 203 Y C -0.008 175.786 175.900 -0.177 0.000 0.961 203 Y CA -1.021 56.958 58.100 -0.202 0.000 1.100 203 Y CB 1.760 40.127 38.460 -0.154 0.000 1.179 203 Y HN -0.226 nan 8.280 nan 0.000 0.454 204 V N -1.256 118.638 119.914 -0.033 0.000 3.156 204 V HA 0.788 4.907 4.120 -0.002 0.000 0.311 204 V C -0.597 175.428 176.094 -0.114 0.000 1.208 204 V CA -0.991 61.251 62.300 -0.097 0.000 1.063 204 V CB 2.016 33.758 31.823 -0.134 0.000 1.098 204 V HN 0.571 nan 8.190 nan 0.000 0.452 205 S N 1.722 117.318 115.700 -0.174 0.000 2.473 205 S HA 0.762 5.231 4.470 -0.002 0.000 0.307 205 S C -0.340 174.216 174.600 -0.073 0.000 1.094 205 S CA -0.560 57.543 58.200 -0.162 0.000 1.070 205 S CB 1.062 64.037 63.200 -0.375 0.000 1.019 205 S HN 0.944 nan 8.310 nan 0.000 0.480 206 I N 0.257 120.866 120.570 0.066 0.000 2.498 206 I HA 1.026 5.195 4.170 -0.002 0.000 0.301 206 I C 0.426 176.713 176.117 0.283 0.000 0.984 206 I CA -0.574 60.742 61.300 0.028 0.000 1.204 206 I CB 1.435 39.408 38.000 -0.046 0.000 1.362 206 I HN 0.747 nan 8.210 nan 0.000 0.471 207 G N 3.707 112.323 108.800 -0.306 0.000 2.360 207 G HA2 0.417 4.376 3.960 -0.002 0.000 0.276 207 G HA3 0.417 4.376 3.960 -0.002 0.000 0.276 207 G C -1.791 172.310 174.900 -1.331 0.000 1.256 207 G CA -0.832 43.810 45.100 -0.764 0.000 0.890 207 G HN 0.583 nan 8.290 nan 0.000 0.486 208 F N -0.106 119.381 119.950 -0.772 0.000 2.598 208 F HA 0.875 5.401 4.527 -0.001 0.000 0.327 208 F C 0.519 175.983 175.800 -0.560 0.000 1.057 208 F CA -0.874 56.780 58.000 -0.576 0.000 0.957 208 F CB 2.591 41.248 39.000 -0.572 0.000 1.278 208 F HN 0.545 nan 8.300 nan 0.000 0.484 209 S N 0.666 116.280 115.700 -0.143 0.000 2.566 209 S HA 0.851 5.320 4.470 -0.002 0.000 0.273 209 S C -1.610 172.921 174.600 -0.115 0.000 1.157 209 S CA -0.319 57.789 58.200 -0.153 0.000 0.938 209 S CB 1.147 64.268 63.200 -0.131 0.000 1.087 209 S HN 1.097 nan 8.310 nan 0.000 0.474 210 A N 2.733 125.445 122.820 -0.179 0.000 2.549 210 A HA 0.924 5.243 4.320 -0.002 0.000 0.297 210 A C -0.273 177.129 177.584 -0.303 0.000 1.061 210 A CA -0.533 51.307 52.037 -0.329 0.000 0.690 210 A CB 1.613 20.265 19.000 -0.581 0.000 1.287 210 A HN 1.124 nan 8.150 nan 0.000 0.402 211 T N -1.237 113.138 114.554 -0.297 0.000 2.864 211 T HA 0.907 5.256 4.350 -0.002 0.000 0.289 211 T C -0.055 174.615 174.700 -0.049 0.000 1.082 211 T CA -0.081 61.947 62.100 -0.120 0.000 1.009 211 T CB 1.532 70.396 68.868 -0.006 0.000 1.234 211 T HN 1.466 nan 8.240 nan 0.000 0.526 212 T N -1.976 112.608 114.554 0.049 0.000 2.887 212 T HA 0.787 5.136 4.350 -0.002 0.000 0.292 212 T C 0.666 175.430 174.700 0.106 0.000 1.087 212 T CA -0.611 61.563 62.100 0.123 0.000 1.009 212 T CB 1.179 70.129 68.868 0.136 0.000 1.203 212 T HN 1.035 nan 8.240 nan 0.000 0.518 213 G N -0.642 108.238 108.800 0.132 0.000 2.653 213 G HA2 0.478 4.437 3.960 -0.002 0.000 0.265 213 G HA3 0.478 4.437 3.960 -0.002 0.000 0.265 213 G C 0.379 175.348 174.900 0.115 0.000 1.237 213 G CA -0.786 44.388 45.100 0.124 0.000 0.946 213 G HN 0.757 nan 8.290 nan 0.000 0.522 214 L N -0.165 121.123 121.223 0.107 0.000 2.349 214 L HA 0.188 4.527 4.340 -0.002 0.000 0.200 214 L C 1.873 178.805 176.870 0.103 0.000 1.064 214 L CA 0.405 55.300 54.840 0.092 0.000 0.821 214 L CB -0.692 41.412 42.059 0.075 0.000 1.027 214 L HN 0.532 nan 8.230 nan 0.000 0.476 219 T N -1.431 113.205 114.554 0.138 0.000 2.739 219 T HA 0.893 5.242 4.350 -0.002 0.000 0.303 219 T C -0.949 173.787 174.700 0.059 0.000 1.389 219 T CA -0.919 61.249 62.100 0.114 0.000 1.001 219 T CB 3.427 72.341 68.868 0.077 0.000 1.436 219 T HN 0.419 nan 8.240 nan 0.000 0.500 220 E N -0.635 119.585 120.200 0.034 0.000 2.442 220 E HA 0.564 4.913 4.350 -0.002 0.000 0.278 220 E C -1.292 175.195 176.600 -0.189 0.000 1.082 220 E CA -1.233 55.112 56.400 -0.093 0.000 0.861 220 E CB 0.984 30.596 29.700 -0.147 0.000 1.462 220 E HN 0.857 nan 8.360 nan 0.000 0.458 221 T N -1.335 113.052 114.554 -0.278 0.000 2.928 221 T HA 0.467 4.816 4.350 -0.002 0.000 0.284 221 T C -0.439 173.946 174.700 -0.525 0.000 1.008 221 T CA -0.692 61.259 62.100 -0.249 0.000 1.057 221 T CB 0.865 69.652 68.868 -0.135 0.000 1.018 221 T HN 0.481 nan 8.240 nan 0.000 0.493 222 H N 1.802 120.837 119.070 -0.060 0.000 3.036 222 H HA 0.334 4.889 4.556 -0.001 0.000 0.295 222 H C -1.174 174.053 175.328 -0.170 0.000 1.124 222 H CA -0.646 55.346 56.048 -0.093 0.000 1.507 222 H CB 0.865 30.578 29.762 -0.082 0.000 1.591 222 H HN 0.713 nan 8.280 nan 0.000 0.510 223 D N 3.171 123.496 120.400 -0.124 0.000 2.492 223 D HA 0.217 4.856 4.640 -0.002 0.000 0.248 223 D C 0.177 176.310 176.300 -0.279 0.000 1.101 223 D CA -0.592 53.283 54.000 -0.209 0.000 0.840 223 D CB 3.442 44.149 40.800 -0.155 0.000 1.209 223 D HN 0.121 nan 8.370 nan 0.000 0.524 224 V N 2.620 122.244 119.914 -0.483 0.000 2.509 224 V HA 0.091 4.211 4.120 -0.002 0.000 0.284 224 V C 0.939 176.804 176.094 -0.383 0.000 1.047 224 V CA -0.502 61.464 62.300 -0.557 0.000 0.952 224 V CB 1.698 32.876 31.823 -1.075 0.000 0.988 224 V HN 0.435 nan 8.190 nan 0.000 0.469 225 L N 3.204 124.399 121.223 -0.046 0.000 2.388 225 L HA 0.275 4.614 4.340 -0.002 0.000 0.209 225 L C 0.992 178.175 176.870 0.521 0.000 1.061 225 L CA 1.031 55.971 54.840 0.167 0.000 0.834 225 L CB -0.031 42.098 42.059 0.117 0.000 1.029 225 L HN 0.918 nan 8.230 nan 0.000 0.473 226 S N -2.817 113.206 115.700 0.538 0.000 2.550 226 S HA 0.560 5.029 4.470 -0.002 0.000 0.270 226 S C -1.907 173.139 174.600 0.744 0.000 1.145 226 S CA -0.693 57.831 58.200 0.540 0.000 0.852 226 S CB 2.142 65.535 63.200 0.322 0.000 1.119 226 S HN 0.084 nan 8.310 nan 0.000 0.465 227 W N 1.442 123.030 121.300 0.480 0.000 3.211 227 W HA 0.750 5.409 4.660 -0.002 0.000 0.335 227 W C -1.421 175.456 176.519 0.597 0.000 1.113 227 W CA -0.471 57.265 57.345 0.652 0.000 1.235 227 W CB 1.831 31.815 29.460 0.873 0.000 1.365 227 W HN 0.820 nan 8.180 nan 0.000 0.476 228 S N 5.023 121.048 115.700 0.542 0.000 2.536 228 S HA 0.828 5.297 4.470 -0.002 0.000 0.287 228 S C -1.873 172.638 174.600 -0.150 0.000 1.101 228 S CA -0.399 57.858 58.200 0.096 0.000 0.950 228 S CB 1.271 64.529 63.200 0.096 0.000 1.056 228 S HN 0.310 nan 8.310 nan 0.000 0.481 229 F N 1.711 121.159 119.950 -0.837 0.000 2.631 229 F HA 0.776 5.302 4.527 -0.002 0.000 0.308 229 F C -1.373 174.050 175.800 -0.627 0.000 1.097 229 F CA -0.233 57.267 58.000 -0.832 0.000 0.952 229 F CB 1.485 39.633 39.000 -1.420 0.000 1.307 229 F HN 0.708 nan 8.300 nan 0.000 0.450 230 A N 2.898 124.918 122.820 -1.333 0.000 2.513 230 A HA 0.661 4.980 4.320 -0.002 0.000 0.296 230 A C -1.544 175.625 177.584 -0.692 0.000 1.052 230 A CA -0.053 51.559 52.037 -0.708 0.000 0.714 230 A CB 1.372 20.154 19.000 -0.362 0.000 1.279 230 A HN 1.314 nan 8.150 nan 0.000 0.397 231 S N 1.816 117.401 115.700 -0.192 0.000 2.548 231 S HA 0.803 5.272 4.470 -0.002 0.000 0.286 231 S C -1.041 173.609 174.600 0.084 0.000 1.098 231 S CA -0.571 57.674 58.200 0.075 0.000 0.930 231 S CB 1.893 65.276 63.200 0.307 0.000 1.070 231 S HN 0.861 nan 8.310 nan 0.000 0.480 232 K N 3.188 123.654 120.400 0.111 0.000 2.640 232 K HA 0.409 4.728 4.320 -0.002 0.000 0.245 232 K C -1.992 174.666 176.600 0.096 0.000 0.962 232 K CA -0.679 55.653 56.287 0.075 0.000 0.896 232 K CB 1.195 33.716 32.500 0.035 0.000 1.147 232 K HN 0.646 nan 8.250 nan 0.000 0.445 233 L N 6.647 127.922 121.223 0.085 0.000 2.282 233 L HA 0.552 4.892 4.340 -0.002 0.000 0.288 233 L C -2.406 174.499 176.870 0.058 0.000 1.033 233 L CA -1.846 53.043 54.840 0.082 0.000 0.807 233 L CB 0.986 43.085 42.059 0.066 0.000 1.209 233 L HN 0.510 nan 8.230 nan 0.000 0.423 234 P HA 0.367 nan 4.420 nan 0.000 0.293 234 P C -1.314 176.011 177.300 0.041 0.000 1.304 234 P CA -0.428 62.697 63.100 0.042 0.000 0.767 234 P CB 1.000 32.723 31.700 0.039 0.000 1.247 235 D N 0.000 120.420 120.400 0.033 0.000 6.856 235 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 235 D CA 0.000 54.019 54.000 0.032 0.000 0.868 235 D CB 0.000 40.816 40.800 0.026 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683