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 2wzp_1_I DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIKSAW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.705 174.700 0.008 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 I N 2.926 123.492 120.570 -0.006 0.000 2.362 3 I HA 0.486 4.656 4.170 0.000 0.000 0.289 3 I C 0.173 176.268 176.117 -0.037 0.000 0.994 3 I CA -0.893 60.398 61.300 -0.017 0.000 1.158 3 I CB 1.716 39.691 38.000 -0.042 0.000 1.315 3 I HN 0.372 nan 8.210 nan 0.000 0.451 4 K N 5.768 126.154 120.400 -0.023 0.000 2.316 4 K HA 0.409 4.729 4.320 0.000 0.000 0.267 4 K C -0.930 175.498 176.600 -0.285 0.000 1.025 4 K CA -0.494 55.719 56.287 -0.123 0.000 0.896 4 K CB 1.277 33.776 32.500 -0.002 0.000 1.124 4 K HN 0.575 nan 8.250 nan 0.000 0.451 5 N N 2.061 120.493 118.700 -0.447 0.000 2.473 5 N HA 0.342 5.082 4.740 0.000 0.000 0.291 5 N C 0.031 175.144 175.510 -0.662 0.000 1.083 5 N CA -0.287 52.478 53.050 -0.474 0.000 0.951 5 N CB 0.831 38.769 38.487 -0.916 0.000 1.164 5 N HN 0.351 nan 8.380 nan 0.000 0.480 6 F N -0.867 119.184 119.950 0.168 0.000 2.423 6 F HA 0.143 4.670 4.527 0.000 0.000 0.269 6 F C 1.305 177.106 175.800 0.002 0.000 0.880 6 F CA -0.160 57.901 58.000 0.102 0.000 1.134 6 F CB 0.010 39.028 39.000 0.029 0.000 1.143 6 F HN 0.262 nan 8.300 nan 0.000 0.802 7 T N 2.538 117.052 114.554 -0.066 0.000 4.320 7 T HA 0.265 4.615 4.350 0.000 0.000 0.221 7 T C -0.920 173.212 174.700 -0.947 0.000 0.896 7 T CA 0.559 62.398 62.100 -0.434 0.000 0.928 7 T CB -1.638 66.975 68.868 -0.425 0.000 1.369 7 T HN -0.107 nan 8.240 nan 0.000 0.836 8 F N -0.272 119.527 119.950 -0.251 0.000 2.613 8 F HA 0.555 5.082 4.527 0.000 0.000 0.310 8 F C -0.162 175.589 175.800 -0.082 0.000 1.085 8 F CA -2.052 55.770 58.000 -0.297 0.000 0.945 8 F CB 1.173 39.833 39.000 -0.566 0.000 1.298 8 F HN 0.049 nan 8.300 nan 0.000 0.455 9 F N 0.719 120.829 119.950 0.267 0.000 2.459 9 F HA 0.283 4.810 4.527 0.000 0.000 0.346 9 F C 0.799 176.818 175.800 0.365 0.000 1.128 9 F CA -0.102 58.045 58.000 0.245 0.000 1.268 9 F CB 0.658 39.753 39.000 0.158 0.000 1.161 9 F HN 0.192 nan 8.300 nan 0.000 0.583 10 S N 4.885 120.860 115.700 0.459 0.000 2.466 10 S HA 0.221 4.691 4.470 0.000 0.000 0.313 10 S C -1.690 172.989 174.600 0.132 0.000 1.078 10 S CA -1.024 57.310 58.200 0.224 0.000 1.115 10 S CB 0.997 64.266 63.200 0.114 0.000 1.006 10 S HN 0.366 nan 8.310 nan 0.000 0.487 11 P HA -0.080 nan 4.420 nan 0.000 0.216 11 P C 0.489 177.792 177.300 0.005 0.000 1.150 11 P CA 1.129 64.258 63.100 0.047 0.000 0.843 11 P CB 0.149 31.875 31.700 0.043 0.000 0.787 12 N N -1.788 116.900 118.700 -0.019 0.000 2.328 12 N HA 0.098 4.838 4.740 0.000 0.000 0.247 12 N C -0.206 175.289 175.510 -0.025 0.000 1.165 12 N CA 0.111 53.144 53.050 -0.028 0.000 0.873 12 N CB 0.245 38.706 38.487 -0.043 0.000 1.125 12 N HN -0.104 nan 8.380 nan 0.000 0.513 13 S N -0.838 114.859 115.700 -0.004 0.000 3.358 13 S HA -0.191 4.279 4.470 0.000 0.000 0.309 13 S C 1.394 175.990 174.600 -0.008 0.000 1.247 13 S CA 1.771 59.979 58.200 0.013 0.000 0.961 13 S CB -1.746 61.463 63.200 0.015 0.000 1.074 13 S HN 0.724 nan 8.310 nan 0.000 0.625 14 T N -3.228 111.292 114.554 -0.055 0.000 2.966 14 T HA 0.298 4.648 4.350 0.000 0.000 0.254 14 T C 1.136 175.740 174.700 -0.160 0.000 0.961 14 T CA 0.427 62.481 62.100 -0.078 0.000 0.915 14 T CB 0.105 68.929 68.868 -0.074 0.000 1.186 14 T HN 0.192 nan 8.240 nan 0.000 0.505 15 E N 1.779 121.796 120.200 -0.305 0.000 2.033 15 E HA 0.017 4.367 4.350 0.000 0.000 0.199 15 E C -0.342 175.792 176.600 -0.776 0.000 1.011 15 E CA 1.406 57.386 56.400 -0.701 0.000 0.815 15 E CB -0.276 28.732 29.700 -1.155 0.000 0.755 15 E HN 0.651 nan 8.360 nan 0.000 0.451 16 F N 0.996 120.943 119.950 -0.005 0.000 2.449 16 F HA 0.317 4.844 4.527 0.000 0.000 0.344 16 F C -2.195 173.621 175.800 0.028 0.000 1.180 16 F CA -2.981 54.997 58.000 -0.038 0.000 1.209 16 F CB 0.480 39.470 39.000 -0.017 0.000 1.440 16 F HN -0.162 nan 8.300 nan 0.000 0.526 17 P HA 0.081 nan 4.420 nan 0.000 0.271 17 P C -0.368 177.114 177.300 0.303 0.000 1.220 17 P CA -0.027 63.179 63.100 0.177 0.000 0.768 17 P CB 2.188 33.962 31.700 0.123 0.000 0.848 18 V N 3.440 123.516 119.914 0.271 0.000 2.334 18 V HA 0.610 4.730 4.120 0.000 0.000 0.267 18 V C 0.351 176.529 176.094 0.139 0.000 1.040 18 V CA -0.150 62.326 62.300 0.294 0.000 0.866 18 V CB 0.303 32.264 31.823 0.230 0.000 1.019 18 V HN 0.684 nan 8.190 nan 0.000 0.468 19 G N 4.500 113.363 108.800 0.105 0.000 2.572 19 G HA2 0.362 4.322 3.960 0.000 0.000 0.261 19 G HA3 0.362 4.322 3.960 0.000 0.000 0.261 19 G C 0.963 175.840 174.900 -0.040 0.000 1.197 19 G CA 0.110 45.232 45.100 0.037 0.000 0.870 19 G HN 1.286 nan 8.290 nan 0.000 0.548 20 S N 0.582 116.277 115.700 -0.009 0.000 2.382 20 S HA -0.196 4.274 4.470 0.000 0.000 0.228 20 S C 1.978 176.551 174.600 -0.045 0.000 1.027 20 S CA 1.412 59.607 58.200 -0.009 0.000 0.991 20 S CB -0.346 62.872 63.200 0.031 0.000 0.823 20 S HN 0.767 nan 8.310 nan 0.000 0.469 21 N N 2.786 121.456 118.700 -0.049 0.000 2.331 21 N HA -0.095 4.645 4.740 0.000 0.000 0.180 21 N C 1.011 176.430 175.510 -0.153 0.000 1.019 21 N CA 1.404 54.420 53.050 -0.056 0.000 0.881 21 N CB -1.032 37.443 38.487 -0.020 0.000 0.972 21 N HN 0.619 nan 8.380 nan 0.000 0.435 22 N N 0.785 119.320 118.700 -0.275 0.000 2.171 22 N HA -0.084 4.656 4.740 0.000 0.000 0.184 22 N C 0.910 176.139 175.510 -0.470 0.000 1.021 22 N CA 1.217 53.956 53.050 -0.519 0.000 0.854 22 N CB -0.063 37.807 38.487 -1.029 0.000 0.994 22 N HN 0.140 nan 8.380 nan 0.000 0.426 23 D N 0.101 120.249 120.400 -0.420 0.000 2.144 23 D HA -0.032 4.608 4.640 0.000 0.000 0.200 23 D C 2.139 178.012 176.300 -0.711 0.000 0.978 23 D CA 0.853 54.467 54.000 -0.643 0.000 0.833 23 D CB -0.683 39.800 40.800 -0.528 0.000 0.961 23 D HN 0.311 nan 8.370 nan 0.000 0.470 24 G N 1.017 109.642 108.800 -0.292 0.000 2.491 24 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 24 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 24 G C 1.623 176.462 174.900 -0.103 0.000 1.180 24 G CA 0.925 45.976 45.100 -0.081 0.000 0.774 24 G HN 0.276 nan 8.290 nan 0.000 0.562 25 K N -0.326 119.990 120.400 -0.140 0.000 2.057 25 K HA -0.008 4.312 4.320 0.000 0.000 0.207 25 K C 2.420 178.935 176.600 -0.142 0.000 1.049 25 K CA 1.082 57.298 56.287 -0.118 0.000 0.931 25 K CB -0.305 32.133 32.500 -0.102 0.000 0.714 25 K HN 0.308 nan 8.250 nan 0.000 0.440 26 L N 0.393 121.472 121.223 -0.240 0.000 1.989 26 L HA -0.215 4.125 4.340 0.000 0.000 0.211 26 L C 2.027 178.856 176.870 -0.069 0.000 1.071 26 L CA 1.791 56.505 54.840 -0.209 0.000 0.749 26 L CB -0.635 41.221 42.059 -0.339 0.000 0.890 26 L HN 0.097 nan 8.230 nan 0.000 0.431 27 Y N -0.398 119.865 120.300 -0.062 0.000 2.181 27 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 27 Y C 2.600 178.462 175.900 -0.063 0.000 1.146 27 Y CA 1.483 59.551 58.100 -0.053 0.000 1.164 27 Y CB -1.061 37.378 38.460 -0.035 0.000 0.982 27 Y HN 0.224 nan 8.280 nan 0.000 0.515 28 M N -1.110 118.527 119.600 0.062 0.000 2.108 28 M HA -0.274 4.206 4.480 0.000 0.000 0.261 28 M C 2.162 178.439 176.300 -0.038 0.000 1.066 28 M CA 1.833 57.110 55.300 -0.038 0.000 1.107 28 M CB -0.446 32.066 32.600 -0.147 0.000 1.356 28 M HN 0.266 nan 8.290 nan 0.000 0.406 29 M N -0.256 119.326 119.600 -0.030 0.000 2.175 29 M HA -0.154 4.326 4.480 0.000 0.000 0.264 29 M C 2.049 178.345 176.300 -0.008 0.000 1.063 29 M CA 1.363 56.648 55.300 -0.025 0.000 1.119 29 M CB -0.340 32.242 32.600 -0.030 0.000 1.377 29 M HN 0.263 nan 8.290 nan 0.000 0.415 30 L N -1.079 120.154 121.223 0.016 0.000 2.046 30 L HA -0.194 4.146 4.340 0.000 0.000 0.208 30 L C 2.524 179.396 176.870 0.003 0.000 1.077 30 L CA 1.360 56.212 54.840 0.019 0.000 0.747 30 L CB -0.775 41.316 42.059 0.053 0.000 0.896 30 L HN 0.299 nan 8.230 nan 0.000 0.432 31 T N -1.168 113.387 114.554 0.001 0.000 3.065 31 T HA 0.139 4.489 4.350 0.000 0.000 0.252 31 T C 1.042 175.729 174.700 -0.022 0.000 1.099 31 T CA 0.701 62.792 62.100 -0.015 0.000 1.063 31 T CB -0.108 68.748 68.868 -0.019 0.000 0.948 31 T HN 0.596 nan 8.240 nan 0.000 0.506 32 G N 2.778 111.563 108.800 -0.025 0.000 2.326 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.286 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.286 32 G C -0.118 174.758 174.900 -0.039 0.000 1.096 32 G CA 0.512 45.595 45.100 -0.030 0.000 1.003 32 G HN 0.768 nan 8.290 nan 0.000 0.503 33 M N -0.849 118.716 119.600 -0.058 0.000 2.535 33 M HA 0.820 5.300 4.480 0.000 0.000 0.314 33 M C -0.231 175.993 176.300 -0.126 0.000 1.153 33 M CA -0.916 54.340 55.300 -0.073 0.000 0.924 33 M CB 1.967 34.526 32.600 -0.069 0.000 1.710 33 M HN 0.138 nan 8.290 nan 0.000 0.451 34 D N 1.123 121.455 120.400 -0.112 0.000 2.588 34 D HA 0.236 4.876 4.640 0.000 0.000 0.268 34 D C -0.041 176.143 176.300 -0.192 0.000 1.176 34 D CA -0.307 53.599 54.000 -0.157 0.000 1.080 34 D CB 0.151 40.933 40.800 -0.029 0.000 1.186 34 D HN 0.691 nan 8.370 nan 0.000 0.619 35 Y N -1.128 119.190 120.300 0.031 0.000 2.529 35 Y HA 0.204 4.754 4.550 0.000 0.000 0.290 35 Y C 1.614 177.540 175.900 0.044 0.000 1.177 35 Y CA 0.222 58.346 58.100 0.039 0.000 1.305 35 Y CB 0.071 38.552 38.460 0.035 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.014 119.569 120.500 0.139 0.000 2.468 36 R HA 0.180 4.520 4.340 0.000 0.000 0.280 36 R C 0.389 176.733 176.300 0.073 0.000 0.963 36 R CA 0.194 56.357 56.100 0.105 0.000 1.083 36 R CB 0.582 30.933 30.300 0.085 0.000 1.200 36 R HN 0.017 nan 8.270 nan 0.000 0.541 37 T N 0.025 114.614 114.554 0.057 0.000 2.778 37 T HA 0.586 4.936 4.350 0.000 0.000 0.293 37 T C -1.497 173.223 174.700 0.033 0.000 1.144 37 T CA -0.700 61.423 62.100 0.038 0.000 1.010 37 T CB 1.386 70.262 68.868 0.013 0.000 1.325 37 T HN 0.086 nan 8.240 nan 0.000 0.515 38 I N -0.646 119.932 120.570 0.014 0.000 3.279 38 I HA 0.752 4.922 4.170 0.000 0.000 0.315 38 I C -1.525 174.559 176.117 -0.054 0.000 1.187 38 I CA -1.297 59.991 61.300 -0.020 0.000 0.953 38 I CB 1.913 39.900 38.000 -0.022 0.000 1.279 38 I HN 0.518 nan 8.210 nan 0.000 0.465 39 R N 2.587 123.029 120.500 -0.097 0.000 2.437 39 R HA 0.611 4.951 4.340 0.000 0.000 0.310 39 R C -0.744 175.446 176.300 -0.183 0.000 0.955 39 R CA -0.629 55.405 56.100 -0.111 0.000 0.851 39 R CB 1.862 32.111 30.300 -0.085 0.000 1.161 39 R HN 0.718 nan 8.270 nan 0.000 0.446 40 R N 2.359 122.747 120.500 -0.187 0.000 2.604 40 R HA 0.396 4.736 4.340 0.000 0.000 0.281 40 R C -1.517 174.618 176.300 -0.275 0.000 1.020 40 R CA -0.702 55.245 56.100 -0.256 0.000 0.899 40 R CB 1.862 32.038 30.300 -0.207 0.000 1.205 40 R HN 0.485 nan 8.270 nan 0.000 0.450 41 K N 2.431 122.602 120.400 -0.381 0.000 2.565 41 K HA 0.302 4.622 4.320 0.000 0.000 0.249 41 K C -1.660 174.562 176.600 -0.629 0.000 0.958 41 K CA -0.480 55.450 56.287 -0.596 0.000 0.806 41 K CB 1.320 33.227 32.500 -0.988 0.000 1.194 41 K HN 0.396 nan 8.250 nan 0.000 0.434 42 D N 4.655 124.812 120.400 -0.404 0.000 2.393 42 D HA 0.094 4.734 4.640 0.000 0.000 0.232 42 D C 0.257 176.413 176.300 -0.239 0.000 1.192 42 D CA -0.085 53.790 54.000 -0.208 0.000 0.882 42 D CB 0.216 40.988 40.800 -0.047 0.000 1.038 42 D HN 0.598 nan 8.370 nan 0.000 0.499 43 W N 1.855 123.164 121.300 0.015 0.000 2.402 43 W HA -0.114 4.546 4.660 0.000 0.000 0.286 43 W C 1.091 177.620 176.519 0.016 0.000 1.221 43 W CA 0.155 57.508 57.345 0.012 0.000 1.257 43 W CB 0.055 29.521 29.460 0.011 0.000 1.120 43 W HN 0.222 nan 8.180 nan 0.000 0.551 44 S N -1.360 114.465 115.700 0.208 0.000 2.570 44 S HA 0.559 5.029 4.470 0.000 0.000 0.286 44 S C -0.374 174.275 174.600 0.082 0.000 1.099 44 S CA -1.056 57.219 58.200 0.125 0.000 0.913 44 S CB 1.750 65.020 63.200 0.118 0.000 1.085 44 S HN -0.130 nan 8.310 nan 0.000 0.480 45 S N 3.268 118.998 115.700 0.049 0.000 2.537 45 S HA 0.314 4.784 4.470 0.000 0.000 0.286 45 S C -2.268 172.340 174.600 0.012 0.000 1.299 45 S CA -0.389 57.826 58.200 0.025 0.000 1.067 45 S CB -0.237 62.968 63.200 0.008 0.000 0.864 45 S HN 0.585 nan 8.310 nan 0.000 0.494 46 P HA 0.205 nan 4.420 nan 0.000 0.269 46 P C -0.949 176.286 177.300 -0.108 0.000 1.215 46 P CA -0.175 62.861 63.100 -0.107 0.000 0.780 46 P CB 0.381 31.926 31.700 -0.258 0.000 0.898 47 L N 2.952 124.103 121.223 -0.121 0.000 2.313 47 L HA 0.406 4.746 4.340 0.000 0.000 0.283 47 L C 0.197 177.005 176.870 -0.105 0.000 1.013 47 L CA -0.709 54.080 54.840 -0.085 0.000 0.816 47 L CB 1.136 43.166 42.059 -0.048 0.000 1.236 47 L HN 0.256 nan 8.230 nan 0.000 0.419 48 N N 1.801 120.451 118.700 -0.084 0.000 2.422 48 N HA 0.399 5.139 4.740 0.000 0.000 0.266 48 N C -0.763 174.717 175.510 -0.051 0.000 1.007 48 N CA -0.282 52.722 53.050 -0.077 0.000 0.941 48 N CB 1.931 40.375 38.487 -0.071 0.000 1.115 48 N HN 0.485 nan 8.380 nan 0.000 0.492 49 T N 1.060 115.587 114.554 -0.045 0.000 2.965 49 T HA 0.611 4.961 4.350 0.000 0.000 0.306 49 T C 0.409 175.094 174.700 -0.025 0.000 0.991 49 T CA -0.088 61.995 62.100 -0.029 0.000 1.001 49 T CB 1.425 70.279 68.868 -0.023 0.000 0.984 49 T HN 0.730 nan 8.240 nan 0.000 0.446 50 A N 3.315 126.122 122.820 -0.021 0.000 5.584 50 A HA -0.190 4.130 4.320 0.000 0.000 0.303 50 A C 0.329 177.901 177.584 -0.020 0.000 1.923 50 A CA 0.704 52.731 52.037 -0.017 0.000 0.717 50 A CB -1.457 17.536 19.000 -0.011 0.000 1.281 50 A HN 0.800 nan 8.150 nan 0.000 0.379 51 L N 1.685 122.899 121.223 -0.015 0.000 2.796 51 L HA 0.304 4.644 4.340 0.000 0.000 0.235 51 L C 0.017 176.879 176.870 -0.014 0.000 1.344 51 L CA -0.078 54.753 54.840 -0.015 0.000 1.245 51 L CB -0.981 41.073 42.059 -0.009 0.000 1.556 51 L HN 0.491 nan 8.230 nan 0.000 0.423 52 N N 0.187 118.872 118.700 -0.024 0.000 2.331 52 N HA 0.363 5.103 4.740 0.000 0.000 0.280 52 N C -1.549 173.925 175.510 -0.060 0.000 1.155 52 N CA -0.407 52.628 53.050 -0.026 0.000 0.822 52 N CB 3.481 41.958 38.487 -0.016 0.000 1.619 52 N HN -0.129 nan 8.380 nan 0.000 0.476 53 V N 1.283 121.146 119.914 -0.083 0.000 2.444 53 V HA 0.318 4.438 4.120 0.000 0.000 0.294 53 V C -0.699 175.254 176.094 -0.234 0.000 1.022 53 V CA -0.443 61.735 62.300 -0.203 0.000 0.850 53 V CB 1.580 33.226 31.823 -0.296 0.000 0.992 53 V HN 0.687 nan 8.190 nan 0.000 0.426 54 Q N 5.704 125.364 119.800 -0.234 0.000 2.368 54 Q HA 0.396 4.736 4.340 0.000 0.000 0.256 54 Q C -1.735 174.138 176.000 -0.212 0.000 0.980 54 Q CA -0.637 55.085 55.803 -0.135 0.000 0.887 54 Q CB 1.029 29.738 28.738 -0.048 0.000 1.221 54 Q HN 0.793 nan 8.270 nan 0.000 0.458 55 Y N 3.021 123.366 120.300 0.074 0.000 2.539 55 Y HA 0.022 4.572 4.550 0.000 0.000 0.352 55 Y C 1.706 177.647 175.900 0.069 0.000 1.004 55 Y CA 0.235 58.385 58.100 0.082 0.000 1.278 55 Y CB 0.955 39.483 38.460 0.113 0.000 1.136 55 Y HN 0.755 nan 8.280 nan 0.000 0.528 56 T N -1.459 113.182 114.554 0.145 0.000 2.809 56 T HA -0.068 4.282 4.350 0.000 0.000 0.260 56 T C 0.624 175.407 174.700 0.138 0.000 1.039 56 T CA 1.082 63.249 62.100 0.112 0.000 1.141 56 T CB 0.014 68.925 68.868 0.073 0.000 0.869 56 T HN 0.421 nan 8.240 nan 0.000 0.437 57 N N 0.835 119.641 118.700 0.176 0.000 2.827 57 N HA 0.250 4.990 4.740 0.000 0.000 0.240 57 N C -2.038 173.635 175.510 0.272 0.000 1.352 57 N CA -0.226 52.953 53.050 0.215 0.000 0.760 57 N CB 1.266 39.882 38.487 0.215 0.000 1.426 57 N HN 0.194 nan 8.380 nan 0.000 0.561 58 T N 1.070 115.739 114.554 0.191 0.000 2.812 58 T HA 0.490 4.840 4.350 0.000 0.000 0.282 58 T C -0.412 174.265 174.700 -0.038 0.000 0.990 58 T CA -0.311 61.821 62.100 0.053 0.000 0.960 58 T CB 1.135 70.013 68.868 0.016 0.000 0.948 58 T HN 0.201 nan 8.240 nan 0.000 0.438 59 S N 2.831 118.498 115.700 -0.055 0.000 2.541 59 S HA 0.695 5.165 4.470 0.000 0.000 0.283 59 S C -0.314 173.994 174.600 -0.486 0.000 1.196 59 S CA -0.664 57.412 58.200 -0.207 0.000 1.062 59 S CB 0.495 63.843 63.200 0.246 0.000 1.009 59 S HN 0.518 nan 8.310 nan 0.000 0.502 60 I N 2.589 122.628 120.570 -0.885 0.000 2.647 60 I HA 0.477 4.647 4.170 0.000 0.000 0.295 60 I C -1.109 174.452 176.117 -0.928 0.000 1.078 60 I CA -0.620 60.102 61.300 -0.963 0.000 1.048 60 I CB 1.914 39.163 38.000 -1.251 0.000 1.239 60 I HN 0.451 nan 8.210 nan 0.000 0.421 61 I N 4.961 125.259 120.570 -0.453 0.000 2.382 61 I HA 0.639 4.809 4.170 0.000 0.000 0.286 61 I C -0.236 175.823 176.117 -0.096 0.000 1.002 61 I CA -0.347 60.837 61.300 -0.194 0.000 1.135 61 I CB 1.698 39.672 38.000 -0.043 0.000 1.288 61 I HN 0.591 nan 8.210 nan 0.000 0.448 62 A N 4.210 127.063 122.820 0.055 0.000 2.353 62 A HA 0.684 5.004 4.320 0.000 0.000 0.299 62 A C 0.587 178.285 177.584 0.190 0.000 1.089 62 A CA -0.111 52.015 52.037 0.148 0.000 0.736 62 A CB 1.276 20.435 19.000 0.265 0.000 1.195 62 A HN 1.097 nan 8.150 nan 0.000 0.447 63 G N 1.206 110.095 108.800 0.148 0.000 2.283 63 G HA2 0.136 4.096 3.960 0.000 0.000 0.280 63 G HA3 0.136 4.096 3.960 0.000 0.000 0.280 63 G C 1.634 176.600 174.900 0.110 0.000 1.029 63 G CA 1.338 46.541 45.100 0.173 0.000 0.840 63 G HN 2.846 nan 8.290 nan 0.000 0.505 64 G N -1.813 107.032 108.800 0.074 0.000 2.168 64 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 64 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 64 G C 0.458 175.509 174.900 0.252 0.000 0.977 64 G CA 0.860 46.048 45.100 0.147 0.000 0.659 64 G HN 1.034 nan 8.290 nan 0.000 0.533 65 R N -0.373 120.265 120.500 0.230 0.000 2.255 65 R HA 0.483 4.823 4.340 0.000 0.000 0.326 65 R C -0.574 175.902 176.300 0.293 0.000 0.986 65 R CA -1.048 55.220 56.100 0.281 0.000 0.847 65 R CB 0.832 31.289 30.300 0.262 0.000 1.111 65 R HN 0.320 nan 8.270 nan 0.000 0.452 66 Y N 4.765 125.154 120.300 0.149 0.000 2.320 66 Y HA 0.460 5.010 4.550 0.000 0.000 0.334 66 Y C -0.810 175.177 175.900 0.145 0.000 1.055 66 Y CA -0.748 57.361 58.100 0.014 0.000 1.143 66 Y CB 0.599 39.030 38.460 -0.049 0.000 1.193 66 Y HN 0.561 nan 8.280 nan 0.000 0.477 67 F N 1.681 121.225 119.950 -0.675 0.000 2.686 67 F HA 0.679 5.206 4.527 0.000 0.000 0.311 67 F C -1.732 173.694 175.800 -0.622 0.000 1.128 67 F CA -1.332 56.376 58.000 -0.485 0.000 0.946 67 F CB 1.412 40.281 39.000 -0.219 0.000 1.336 67 F HN 0.359 nan 8.300 nan 0.000 0.457 68 E N 2.074 122.183 120.200 -0.150 0.000 2.210 68 E HA 0.541 4.891 4.350 0.000 0.000 0.266 68 E C -1.466 175.161 176.600 0.045 0.000 0.883 68 E CA -0.881 55.450 56.400 -0.115 0.000 0.761 68 E CB 2.832 32.515 29.700 -0.029 0.000 1.156 68 E HN 0.580 nan 8.360 nan 0.000 0.412 69 L N 4.369 125.611 121.223 0.032 0.000 2.264 69 L HA 0.388 4.728 4.340 0.000 0.000 0.287 69 L C -0.696 176.248 176.870 0.122 0.000 1.039 69 L CA -0.395 54.500 54.840 0.093 0.000 0.829 69 L CB 0.119 42.217 42.059 0.065 0.000 1.211 69 L HN 0.376 nan 8.230 nan 0.000 0.427 70 L N 4.333 125.622 121.223 0.110 0.000 2.324 70 L HA 0.359 4.699 4.340 0.000 0.000 0.274 70 L C -0.012 176.916 176.870 0.097 0.000 1.012 70 L CA -0.572 54.327 54.840 0.099 0.000 0.859 70 L CB 0.859 42.962 42.059 0.073 0.000 1.224 70 L HN 0.675 nan 8.230 nan 0.000 0.429 71 N N 1.722 120.486 118.700 0.106 0.000 2.696 71 N HA -0.224 4.516 4.740 0.000 0.000 0.256 71 N C -0.371 175.200 175.510 0.102 0.000 1.031 71 N CA 0.431 53.535 53.050 0.090 0.000 0.730 71 N CB -0.502 38.022 38.487 0.061 0.000 0.894 71 N HN 0.564 nan 8.380 nan 0.000 0.544 72 E N 0.847 121.139 120.200 0.154 0.000 2.092 72 E HA 0.310 4.660 4.350 0.000 0.000 0.271 72 E C -0.877 175.849 176.600 0.209 0.000 0.919 72 E CA -0.379 56.125 56.400 0.173 0.000 0.760 72 E CB 0.937 30.753 29.700 0.193 0.000 1.106 72 E HN 0.150 nan 8.360 nan 0.000 0.408 73 T N 3.580 118.216 114.554 0.137 0.000 2.799 73 T HA 0.439 4.789 4.350 0.000 0.000 0.286 73 T C -0.595 174.181 174.700 0.126 0.000 0.973 73 T CA -0.602 61.561 62.100 0.105 0.000 1.035 73 T CB 1.028 69.928 68.868 0.054 0.000 0.932 73 T HN 0.241 nan 8.240 nan 0.000 0.469 74 V N 2.738 122.731 119.914 0.131 0.000 2.384 74 V HA 0.635 4.755 4.120 0.000 0.000 0.287 74 V C 0.431 176.564 176.094 0.066 0.000 1.020 74 V CA -1.215 61.162 62.300 0.128 0.000 0.850 74 V CB 1.157 33.103 31.823 0.205 0.000 0.987 74 V HN 1.092 nan 8.190 nan 0.000 0.436 75 A N 6.492 129.344 122.820 0.053 0.000 2.401 75 A HA 0.741 5.061 4.320 0.000 0.000 0.259 75 A C -0.369 177.232 177.584 0.029 0.000 1.103 75 A CA -0.140 51.916 52.037 0.031 0.000 0.789 75 A CB 0.133 19.150 19.000 0.028 0.000 1.035 75 A HN 0.817 nan 8.150 nan 0.000 0.491 76 L N 1.616 122.848 121.223 0.014 0.000 2.322 76 L HA 0.507 4.847 4.340 0.000 0.000 0.269 76 L C 0.476 177.351 176.870 0.008 0.000 1.012 76 L CA -0.824 54.021 54.840 0.009 0.000 0.815 76 L CB 1.546 43.600 42.059 -0.009 0.000 1.295 76 L HN 0.768 nan 8.230 nan 0.000 0.438 77 K N 0.621 121.027 120.400 0.010 0.000 2.205 77 K HA 0.418 4.738 4.320 0.000 0.000 0.279 77 K C 0.059 176.660 176.600 0.001 0.000 1.027 77 K CA -0.379 55.914 56.287 0.010 0.000 0.932 77 K CB 1.255 33.767 32.500 0.020 0.000 1.032 77 K HN 0.772 nan 8.250 nan 0.000 0.466 78 G N 2.293 111.093 108.800 0.001 0.000 2.503 78 G HA2 0.062 4.022 3.960 0.000 0.000 0.257 78 G HA3 0.062 4.022 3.960 0.000 0.000 0.257 78 G C -0.488 174.410 174.900 -0.003 0.000 1.214 78 G CA -0.256 44.841 45.100 -0.004 0.000 0.839 78 G HN 0.970 nan 8.290 nan 0.000 0.559 79 D N -1.129 119.267 120.400 -0.007 0.000 2.686 79 D HA -0.157 4.483 4.640 0.000 0.000 0.235 79 D C 0.213 176.511 176.300 -0.004 0.000 1.160 79 D CA 1.708 55.704 54.000 -0.006 0.000 0.645 79 D CB -0.633 40.165 40.800 -0.003 0.000 1.039 79 D HN 0.343 nan 8.370 nan 0.000 0.423 80 S N -1.273 114.422 115.700 -0.009 0.000 2.607 80 S HA 0.524 4.994 4.470 0.000 0.000 0.273 80 S C -0.687 173.895 174.600 -0.031 0.000 1.148 80 S CA -0.656 57.542 58.200 -0.004 0.000 0.833 80 S CB 2.250 65.456 63.200 0.010 0.000 1.130 80 S HN -0.048 nan 8.310 nan 0.000 0.470 81 V N 4.285 124.180 119.914 -0.032 0.000 2.348 81 V HA 0.391 4.511 4.120 0.000 0.000 0.270 81 V C -0.124 175.874 176.094 -0.160 0.000 1.037 81 V CA -0.657 61.565 62.300 -0.132 0.000 0.872 81 V CB 0.703 32.447 31.823 -0.132 0.000 1.002 81 V HN 0.703 nan 8.190 nan 0.000 0.464 82 N N 4.283 122.860 118.700 -0.204 0.000 2.422 82 N HA 0.343 5.083 4.740 0.000 0.000 0.266 82 N C -1.189 174.163 175.510 -0.262 0.000 1.007 82 N CA -0.324 52.655 53.050 -0.118 0.000 0.941 82 N CB 1.603 40.055 38.487 -0.059 0.000 1.115 82 N HN 0.535 nan 8.380 nan 0.000 0.492 83 Y N 2.364 122.660 120.300 -0.005 0.000 2.454 83 Y HA 0.275 4.825 4.550 0.000 0.000 0.345 83 Y C 0.515 176.346 175.900 -0.115 0.000 0.970 83 Y CA -0.743 57.306 58.100 -0.085 0.000 1.204 83 Y CB 0.652 39.108 38.460 -0.005 0.000 1.122 83 Y HN 0.275 nan 8.280 nan 0.000 0.514 84 I N 4.723 125.161 120.570 -0.220 0.000 2.396 84 I HA 0.143 4.313 4.170 0.000 0.000 0.289 84 I C -0.127 175.706 176.117 -0.472 0.000 1.056 84 I CA -0.576 60.544 61.300 -0.301 0.000 1.365 84 I CB -0.262 37.452 38.000 -0.476 0.000 1.407 84 I HN 0.584 nan 8.210 nan 0.000 0.509 85 H N 3.611 122.639 119.070 -0.070 0.000 2.524 85 H HA 0.698 5.254 4.556 0.000 0.000 0.353 85 H C -0.051 175.431 175.328 0.257 0.000 1.136 85 H CA -0.655 55.452 56.048 0.099 0.000 1.193 85 H CB 1.782 31.594 29.762 0.083 0.000 1.558 85 H HN 0.720 nan 8.280 nan 0.000 0.515 86 A N 2.987 126.100 122.820 0.487 0.000 2.260 86 A HA 0.383 4.703 4.320 0.000 0.000 0.308 86 A C -0.511 177.192 177.584 0.198 0.000 1.254 86 A CA -0.818 51.420 52.037 0.336 0.000 0.874 86 A CB 0.090 19.312 19.000 0.369 0.000 1.153 86 A HN 0.756 nan 8.150 nan 0.000 0.527 87 N N 2.483 121.230 118.700 0.079 0.000 2.407 87 N HA 0.450 5.190 4.740 0.000 0.000 0.277 87 N C -1.252 174.231 175.510 -0.044 0.000 0.995 87 N CA -0.120 52.949 53.050 0.031 0.000 0.903 87 N CB 1.875 40.373 38.487 0.017 0.000 1.218 87 N HN 0.551 nan 8.380 nan 0.000 0.487 88 I N 1.171 121.725 120.570 -0.027 0.000 2.355 88 I HA 0.164 4.334 4.170 0.000 0.000 0.288 88 I C -0.400 175.696 176.117 -0.034 0.000 0.999 88 I CA -0.557 60.710 61.300 -0.056 0.000 1.163 88 I CB 1.385 39.371 38.000 -0.024 0.000 1.316 88 I HN 0.258 nan 8.210 nan 0.000 0.454 89 D N 7.065 127.438 120.400 -0.045 0.000 2.454 89 D HA 0.295 4.935 4.640 0.000 0.000 0.247 89 D C 0.695 176.978 176.300 -0.029 0.000 1.129 89 D CA -0.386 53.594 54.000 -0.032 0.000 0.877 89 D CB 1.411 42.192 40.800 -0.031 0.000 1.082 89 D HN 0.423 nan 8.370 nan 0.000 0.537 90 L N 2.271 123.483 121.223 -0.019 0.000 2.362 90 L HA -0.091 4.249 4.340 0.000 0.000 0.219 90 L C 2.324 179.189 176.870 -0.009 0.000 1.134 90 L CA 1.337 56.170 54.840 -0.011 0.000 0.807 90 L CB -0.461 41.597 42.059 -0.001 0.000 0.927 90 L HN 0.468 nan 8.230 nan 0.000 0.447 91 T N -4.021 110.526 114.554 -0.012 0.000 2.995 91 T HA -0.108 4.242 4.350 0.000 0.000 0.269 91 T C 1.257 175.951 174.700 -0.010 0.000 1.091 91 T CA 0.363 62.457 62.100 -0.009 0.000 1.128 91 T CB -0.085 68.777 68.868 -0.010 0.000 0.891 91 T HN 0.126 nan 8.240 nan 0.000 0.492 92 Q N 2.958 122.749 119.800 -0.015 0.000 3.027 92 Q HA 0.173 4.513 4.340 0.000 0.000 0.260 92 Q C 1.601 177.591 176.000 -0.015 0.000 1.379 92 Q CA 0.321 56.115 55.803 -0.016 0.000 1.038 92 Q CB 0.050 28.774 28.738 -0.024 0.000 1.578 92 Q HN 0.807 nan 8.270 nan 0.000 0.571 93 T N -2.591 111.958 114.554 -0.008 0.000 2.737 93 T HA -0.230 4.120 4.350 0.000 0.000 0.269 93 T C 1.677 176.376 174.700 -0.002 0.000 1.040 93 T CA 1.409 63.507 62.100 -0.002 0.000 1.142 93 T CB 0.100 68.970 68.868 0.004 0.000 0.861 93 T HN 0.378 nan 8.240 nan 0.000 0.456 94 A N 2.122 124.939 122.820 -0.004 0.000 1.970 94 A HA 0.143 4.463 4.320 0.000 0.000 0.216 94 A C 1.387 178.965 177.584 -0.010 0.000 1.170 94 A CA 0.608 52.644 52.037 -0.003 0.000 0.645 94 A CB -0.037 18.963 19.000 -0.001 0.000 0.816 94 A HN 0.610 nan 8.150 nan 0.000 0.447 95 N N -0.394 118.293 118.700 -0.020 0.000 2.726 95 N HA 0.170 4.910 4.740 0.000 0.000 0.253 95 N C -2.548 172.928 175.510 -0.056 0.000 1.530 95 N CA -0.772 52.256 53.050 -0.036 0.000 0.772 95 N CB 1.372 39.843 38.487 -0.028 0.000 1.220 95 N HN 0.209 nan 8.380 nan 0.000 0.508 96 P HA -0.006 nan 4.420 nan 0.000 0.225 96 P C 0.417 177.634 177.300 -0.138 0.000 1.156 96 P CA 0.645 63.696 63.100 -0.081 0.000 0.787 96 P CB 0.744 32.406 31.700 -0.063 0.000 0.802 97 V N 0.645 120.433 119.914 -0.210 0.000 2.513 97 V HA 0.486 4.606 4.120 0.000 0.000 0.299 97 V C 0.294 176.262 176.094 -0.210 0.000 1.035 97 V CA -0.427 61.674 62.300 -0.331 0.000 0.889 97 V CB 1.631 33.004 31.823 -0.751 0.000 0.988 97 V HN 0.194 nan 8.190 nan 0.000 0.440 98 S N 4.693 120.302 115.700 -0.151 0.000 2.588 98 S HA 0.825 5.295 4.470 0.000 0.000 0.275 98 S C -1.240 173.362 174.600 0.003 0.000 1.130 98 S CA -0.904 57.261 58.200 -0.058 0.000 0.855 98 S CB 1.708 64.890 63.200 -0.029 0.000 1.116 98 S HN 0.464 nan 8.310 nan 0.000 0.472 99 L N 2.157 123.417 121.223 0.061 0.000 2.331 99 L HA 0.828 5.168 4.340 0.000 0.000 0.275 99 L C -0.024 176.918 176.870 0.120 0.000 1.022 99 L CA -0.670 54.254 54.840 0.139 0.000 0.812 99 L CB 2.086 44.262 42.059 0.195 0.000 1.257 99 L HN 1.019 nan 8.230 nan 0.000 0.435 100 S N 0.667 116.455 115.700 0.146 0.000 2.564 100 S HA 0.861 5.331 4.470 0.000 0.000 0.274 100 S C -0.907 173.786 174.600 0.155 0.000 1.124 100 S CA -0.820 57.448 58.200 0.114 0.000 0.869 100 S CB 2.162 65.396 63.200 0.056 0.000 1.105 100 S HN 0.732 nan 8.310 nan 0.000 0.472 101 A N 1.610 124.502 122.820 0.120 0.000 2.291 101 A HA 0.757 5.077 4.320 0.000 0.000 0.311 101 A C -0.288 177.374 177.584 0.131 0.000 1.224 101 A CA -0.631 51.481 52.037 0.125 0.000 0.821 101 A CB 0.484 19.529 19.000 0.074 0.000 1.172 101 A HN 0.833 nan 8.150 nan 0.000 0.494 102 E N 0.772 121.101 120.200 0.215 0.000 2.320 102 E HA 0.392 4.742 4.350 0.000 0.000 0.264 102 E C 0.551 177.305 176.600 0.255 0.000 0.923 102 E CA -0.271 56.236 56.400 0.178 0.000 0.796 102 E CB 1.593 31.340 29.700 0.079 0.000 1.262 102 E HN 0.656 nan 8.360 nan 0.000 0.428 103 T N -1.987 112.665 114.554 0.164 0.000 3.085 103 T HA 0.267 4.617 4.350 0.000 0.000 0.263 103 T C 0.538 175.347 174.700 0.182 0.000 1.127 103 T CA 0.370 62.577 62.100 0.179 0.000 1.103 103 T CB 0.093 69.012 68.868 0.086 0.000 0.921 103 T HN 0.430 nan 8.240 nan 0.000 0.510 104 A N 0.904 123.732 122.820 0.014 0.000 2.594 104 A HA 0.636 4.956 4.320 0.000 0.000 0.291 104 A C -1.005 176.241 177.584 -0.563 0.000 1.105 104 A CA -0.954 50.828 52.037 -0.426 0.000 0.694 104 A CB 0.887 19.759 19.000 -0.214 0.000 1.291 104 A HN 0.124 nan 8.150 nan 0.000 0.410 105 N N 1.457 119.641 118.700 -0.860 0.000 2.399 105 N HA 0.073 4.813 4.740 0.000 0.000 0.259 105 N C -0.668 174.830 175.510 -0.020 0.000 1.160 105 N CA 0.028 52.877 53.050 -0.335 0.000 0.946 105 N CB 0.076 38.374 38.487 -0.315 0.000 1.156 105 N HN 0.495 nan 8.380 nan 0.000 0.489 106 N N 1.426 120.292 118.700 0.277 0.000 2.320 106 N HA 0.031 4.771 4.740 0.000 0.000 0.237 106 N C -0.568 175.010 175.510 0.113 0.000 1.129 106 N CA -0.088 53.006 53.050 0.074 0.000 0.854 106 N CB 0.234 38.650 38.487 -0.118 0.000 1.083 106 N HN 0.303 nan 8.380 nan 0.000 0.504 107 S N 1.979 117.789 115.700 0.184 0.000 2.575 107 S HA -0.034 4.436 4.470 0.000 0.000 0.295 107 S C 1.376 176.025 174.600 0.081 0.000 1.267 107 S CA -0.162 58.128 58.200 0.151 0.000 1.074 107 S CB 0.310 63.580 63.200 0.116 0.000 0.829 107 S HN 0.526 nan 8.310 nan 0.000 0.497 108 N N 1.765 120.507 118.700 0.071 0.000 2.220 108 N HA 0.146 4.886 4.740 0.000 0.000 0.195 108 N C 0.989 176.518 175.510 0.032 0.000 1.123 108 N CA 0.424 53.494 53.050 0.035 0.000 0.874 108 N CB -0.339 38.154 38.487 0.010 0.000 0.995 108 N HN 0.769 nan 8.380 nan 0.000 0.498 109 G N 0.245 109.085 108.800 0.067 0.000 2.233 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.270 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.270 109 G C -0.223 174.664 174.900 -0.021 0.000 1.011 109 G CA 0.508 45.663 45.100 0.092 0.000 0.762 109 G HN 0.326 nan 8.290 nan 0.000 0.511 110 V N 1.020 120.881 119.914 -0.089 0.000 2.485 110 V HA 0.138 4.258 4.120 0.000 0.000 0.287 110 V C 0.875 176.643 176.094 -0.543 0.000 1.022 110 V CA 0.081 62.256 62.300 -0.209 0.000 1.067 110 V CB 1.403 33.153 31.823 -0.122 0.000 0.967 110 V HN 0.409 nan 8.190 nan 0.000 0.479 111 D N 5.238 125.249 120.400 -0.649 0.000 2.455 111 D HA 0.073 4.713 4.640 0.000 0.000 0.234 111 D C 1.172 177.163 176.300 -0.515 0.000 1.224 111 D CA -0.238 53.145 54.000 -1.029 0.000 0.999 111 D CB 0.465 40.974 40.800 -0.485 0.000 1.072 111 D HN 0.608 nan 8.370 nan 0.000 0.514 112 I N 0.248 120.556 120.570 -0.438 0.000 3.111 112 I HA -0.011 4.159 4.170 0.000 0.000 0.272 112 I C 1.007 177.111 176.117 -0.022 0.000 1.268 112 I CA 0.246 61.471 61.300 -0.125 0.000 1.467 112 I CB -0.045 37.936 38.000 -0.032 0.000 1.087 112 I HN 0.012 nan 8.210 nan 0.000 0.467 113 N N 1.345 120.068 118.700 0.039 0.000 2.392 113 N HA 0.016 4.756 4.740 0.000 0.000 0.177 113 N C 0.959 176.490 175.510 0.036 0.000 1.066 113 N CA 0.483 53.580 53.050 0.078 0.000 0.895 113 N CB -0.035 38.545 38.487 0.155 0.000 0.988 113 N HN 0.510 nan 8.380 nan 0.000 0.457 114 N N -0.489 118.216 118.700 0.009 0.000 2.317 114 N HA 0.138 4.878 4.740 0.000 0.000 0.199 114 N C 0.750 176.251 175.510 -0.015 0.000 1.145 114 N CA 0.285 53.338 53.050 0.005 0.000 0.882 114 N CB 1.840 40.337 38.487 0.017 0.000 1.113 114 N HN 0.105 nan 8.380 nan 0.000 0.486 115 G N -0.082 108.692 108.800 -0.042 0.000 2.870 115 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 115 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 115 G C -0.902 173.970 174.900 -0.047 0.000 1.324 115 G CA -0.283 44.792 45.100 -0.041 0.000 0.808 115 G HN 0.083 nan 8.290 nan 0.000 0.535 116 S N -1.570 114.106 115.700 -0.040 0.000 2.669 116 S HA 0.840 5.310 4.470 0.000 0.000 0.270 116 S C 0.479 175.049 174.600 -0.050 0.000 1.225 116 S CA 0.422 58.600 58.200 -0.037 0.000 0.991 116 S CB 1.240 64.425 63.200 -0.025 0.000 0.987 116 S HN 2.616 nan 8.310 nan 0.000 0.552 117 G N -0.924 107.850 108.800 -0.043 0.000 2.392 117 G HA2 0.187 4.147 3.960 0.000 0.000 0.677 117 G HA3 0.187 4.147 3.960 0.000 0.000 0.677 117 G C -1.371 173.502 174.900 -0.044 0.000 1.334 117 G CA -0.534 44.538 45.100 -0.046 0.000 0.961 117 G HN 1.315 nan 8.290 nan 0.000 0.616 118 V N 0.954 120.845 119.914 -0.037 0.000 2.394 118 V HA 0.586 4.706 4.120 0.000 0.000 0.282 118 V C 0.515 176.596 176.094 -0.023 0.000 1.031 118 V CA -0.635 61.648 62.300 -0.028 0.000 0.881 118 V CB 1.283 33.091 31.823 -0.025 0.000 0.982 118 V HN 0.993 nan 8.190 nan 0.000 0.451 119 L N 6.616 127.834 121.223 -0.008 0.000 2.290 119 L HA 0.461 4.801 4.340 0.000 0.000 0.284 119 L C -0.073 176.832 176.870 0.058 0.000 1.078 119 L CA 0.299 55.153 54.840 0.023 0.000 0.815 119 L CB 0.460 42.555 42.059 0.060 0.000 1.162 119 L HN 0.576 nan 8.230 nan 0.000 0.435 120 K N 4.791 125.238 120.400 0.079 0.000 2.323 120 K HA 0.666 4.986 4.320 0.000 0.000 0.259 120 K C -1.625 175.097 176.600 0.203 0.000 0.947 120 K CA -0.750 55.614 56.287 0.128 0.000 0.819 120 K CB 2.513 35.053 32.500 0.067 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 3.701 123.775 119.914 0.266 0.000 2.569 121 V HA 0.193 4.314 4.120 0.000 0.000 0.301 121 V C -0.945 175.279 176.094 0.218 0.000 1.044 121 V CA -0.813 61.629 62.300 0.237 0.000 0.874 121 V CB 1.408 33.349 31.823 0.197 0.000 1.002 121 V HN 1.050 nan 8.190 nan 0.000 0.424 122 C N 7.181 126.500 119.300 0.033 0.000 2.585 122 C HA 0.496 4.956 4.460 0.000 0.000 0.406 122 C C 1.161 176.149 174.990 -0.002 0.000 1.312 122 C CA 0.245 59.106 59.018 -0.262 0.000 1.924 122 C CB -0.623 26.873 27.740 -0.407 0.000 2.578 122 C HN 0.975 nan 8.230 nan 0.000 0.580 123 F N 1.725 121.614 119.950 -0.101 0.000 2.784 123 F HA 0.534 5.061 4.527 0.000 0.000 0.323 123 F C -0.031 175.740 175.800 -0.048 0.000 1.085 123 F CA -0.374 57.588 58.000 -0.064 0.000 1.196 123 F CB -0.015 38.940 39.000 -0.075 0.000 1.053 123 F HN 0.349 nan 8.300 nan 0.000 0.578 124 D N 0.867 120.958 120.400 -0.515 0.000 2.756 124 D HA 0.533 5.173 4.640 0.000 0.000 0.226 124 D C -1.181 174.946 176.300 -0.290 0.000 1.186 124 D CA -0.236 53.573 54.000 -0.318 0.000 0.845 124 D CB 3.016 43.619 40.800 -0.328 0.000 1.610 124 D HN 0.091 nan 8.370 nan 0.000 0.465 125 I N 1.696 122.135 120.570 -0.219 0.000 2.411 125 I HA 0.349 4.519 4.170 0.000 0.000 0.284 125 I C -0.659 175.316 176.117 -0.237 0.000 1.012 125 I CA -0.868 60.240 61.300 -0.319 0.000 1.119 125 I CB 1.859 39.652 38.000 -0.344 0.000 1.261 125 I HN -0.056 nan 8.210 nan 0.000 0.448 126 V N 4.903 124.676 119.914 -0.235 0.000 2.378 126 V HA 0.351 4.471 4.120 0.000 0.000 0.288 126 V C 0.182 176.186 176.094 -0.151 0.000 1.016 126 V CA -0.439 61.769 62.300 -0.153 0.000 0.840 126 V CB 1.617 33.374 31.823 -0.110 0.000 0.994 126 V HN 0.689 nan 8.190 nan 0.000 0.431 127 T N 3.977 118.458 114.554 -0.122 0.000 2.806 127 T HA 0.565 4.915 4.350 0.000 0.000 0.290 127 T C 0.357 175.017 174.700 -0.067 0.000 0.966 127 T CA -0.331 61.711 62.100 -0.097 0.000 1.060 127 T CB 1.241 70.057 68.868 -0.086 0.000 0.927 127 T HN 0.887 nan 8.240 nan 0.000 0.485 128 T N -0.434 114.088 114.554 -0.052 0.000 2.942 128 T HA 0.758 5.109 4.350 0.000 0.000 0.289 128 T C 0.425 175.109 174.700 -0.028 0.000 1.044 128 T CA -0.877 61.201 62.100 -0.038 0.000 1.023 128 T CB 1.618 70.466 68.868 -0.032 0.000 1.123 128 T HN 0.557 nan 8.240 nan 0.000 0.512 129 S N 0.182 115.869 115.700 -0.023 0.000 2.623 129 S HA 0.617 5.087 4.470 0.000 0.000 0.287 129 S C 1.684 176.276 174.600 -0.013 0.000 1.123 129 S CA -0.266 57.924 58.200 -0.017 0.000 1.016 129 S CB 0.210 63.400 63.200 -0.016 0.000 1.233 129 S HN 1.146 nan 8.310 nan 0.000 0.512 130 G N -0.284 108.510 108.800 -0.010 0.000 2.572 130 G HA2 0.073 4.033 3.960 0.000 0.000 0.216 130 G HA3 0.073 4.033 3.960 0.000 0.000 0.216 130 G C 1.182 176.077 174.900 -0.008 0.000 1.133 130 G CA 1.067 46.162 45.100 -0.007 0.000 0.791 130 G HN 0.947 nan 8.290 nan 0.000 0.538 131 T N -3.999 110.549 114.554 -0.010 0.000 2.978 131 T HA 0.526 4.876 4.350 0.000 0.000 0.248 131 T C 0.945 175.637 174.700 -0.014 0.000 1.018 131 T CA 0.953 63.047 62.100 -0.011 0.000 1.026 131 T CB 1.117 69.979 68.868 -0.010 0.000 1.032 131 T HN 0.632 nan 8.240 nan 0.000 0.485 132 G N 0.575 109.364 108.800 -0.018 0.000 2.489 132 G HA2 0.478 4.438 3.960 0.000 0.000 0.305 132 G HA3 0.478 4.438 3.960 0.000 0.000 0.305 132 G C -1.751 173.132 174.900 -0.029 0.000 1.311 132 G CA -0.431 44.655 45.100 -0.023 0.000 0.813 132 G HN 0.228 nan 8.290 nan 0.000 0.480 133 V N 1.317 121.210 119.914 -0.037 0.000 2.508 133 V HA 0.353 4.473 4.120 0.000 0.000 0.281 133 V C 1.706 177.777 176.094 -0.040 0.000 1.041 133 V CA 0.908 63.181 62.300 -0.044 0.000 1.016 133 V CB 0.803 32.592 31.823 -0.056 0.000 0.984 133 V HN 1.118 nan 8.190 nan 0.000 0.478 134 T N 0.064 114.594 114.554 -0.040 0.000 3.039 134 T HA 0.179 4.529 4.350 0.000 0.000 0.250 134 T C 0.632 175.309 174.700 -0.038 0.000 1.052 134 T CA 0.542 62.621 62.100 -0.035 0.000 1.125 134 T CB 0.297 69.147 68.868 -0.031 0.000 0.908 134 T HN 0.843 nan 8.240 nan 0.000 0.473 135 S N -0.240 115.431 115.700 -0.048 0.000 2.565 135 S HA 0.624 5.094 4.470 0.000 0.000 0.269 135 S C -1.358 173.204 174.600 -0.063 0.000 1.153 135 S CA -0.813 57.357 58.200 -0.050 0.000 0.835 135 S CB 1.897 65.070 63.200 -0.045 0.000 1.122 135 S HN 0.222 nan 8.310 nan 0.000 0.462 136 T N 1.549 116.069 114.554 -0.057 0.000 2.886 136 T HA 0.673 5.023 4.350 0.000 0.000 0.292 136 T C -1.236 173.433 174.700 -0.052 0.000 1.012 136 T CA -0.747 61.316 62.100 -0.062 0.000 0.982 136 T CB 1.662 70.500 68.868 -0.051 0.000 1.018 136 T HN 0.780 nan 8.240 nan 0.000 0.451 137 K N 3.563 123.925 120.400 -0.062 0.000 2.471 137 K HA 0.515 4.835 4.320 0.000 0.000 0.252 137 K C -2.818 173.758 176.600 -0.040 0.000 0.938 137 K CA -2.188 54.071 56.287 -0.047 0.000 0.796 137 K CB 1.847 34.315 32.500 -0.053 0.000 1.161 137 K HN 0.253 nan 8.250 nan 0.000 0.425 138 P HA 0.149 nan 4.420 nan 0.000 0.276 138 P C -0.284 177.019 177.300 0.006 0.000 1.244 138 P CA -0.550 62.556 63.100 0.010 0.000 0.801 138 P CB 0.762 32.477 31.700 0.026 0.000 1.006 139 I N 1.687 122.271 120.570 0.024 0.000 2.519 139 I HA 0.043 4.213 4.170 0.000 0.000 0.287 139 I C 1.054 177.188 176.117 0.028 0.000 1.047 139 I CA -0.479 60.839 61.300 0.029 0.000 1.381 139 I CB 1.162 39.187 38.000 0.042 0.000 1.417 139 I HN 0.194 nan 8.210 nan 0.000 0.540 140 V N 4.818 124.743 119.914 0.019 0.000 2.843 140 V HA 0.117 4.237 4.120 0.000 0.000 0.305 140 V C 0.123 176.221 176.094 0.008 0.000 1.065 140 V CA -0.574 61.731 62.300 0.009 0.000 1.116 140 V CB 0.240 32.066 31.823 0.006 0.000 0.968 140 V HN 0.775 nan 8.190 nan 0.000 0.487 141 Q N 2.749 122.545 119.800 -0.006 0.000 2.398 141 Q HA 0.387 4.727 4.340 0.000 0.000 0.251 141 Q C -0.271 175.720 176.000 -0.015 0.000 0.999 141 Q CA -0.243 55.551 55.803 -0.014 0.000 0.874 141 Q CB 1.332 30.050 28.738 -0.033 0.000 1.215 141 Q HN 0.922 nan 8.270 nan 0.000 0.470 142 T N 1.537 116.085 114.554 -0.009 0.000 2.817 142 T HA 0.253 4.603 4.350 0.000 0.000 0.293 142 T C 0.055 174.745 174.700 -0.017 0.000 0.964 142 T CA -0.330 61.764 62.100 -0.010 0.000 1.085 142 T CB 0.882 69.748 68.868 -0.002 0.000 0.921 142 T HN 0.284 nan 8.240 nan 0.000 0.502 143 S N 2.768 118.458 115.700 -0.017 0.000 2.461 143 S HA 0.343 4.813 4.470 0.000 0.000 0.322 143 S C 0.185 174.775 174.600 -0.015 0.000 1.063 143 S CA -0.743 57.445 58.200 -0.019 0.000 1.120 143 S CB 0.677 63.865 63.200 -0.020 0.000 0.968 143 S HN 0.668 nan 8.310 nan 0.000 0.467 144 T N 5.372 119.916 114.554 -0.016 0.000 2.762 144 T HA 0.449 4.799 4.350 0.000 0.000 0.303 144 T C -0.067 174.625 174.700 -0.013 0.000 0.977 144 T CA -0.244 61.848 62.100 -0.012 0.000 0.961 144 T CB -0.222 68.639 68.868 -0.011 0.000 0.944 144 T HN 0.359 nan 8.240 nan 0.000 0.481 145 L N 2.109 123.325 121.223 -0.011 0.000 2.303 145 L HA 0.594 4.934 4.340 0.000 0.000 0.266 145 L C 1.023 177.888 176.870 -0.008 0.000 1.011 145 L CA -0.983 53.851 54.840 -0.010 0.000 0.818 145 L CB 1.571 43.623 42.059 -0.012 0.000 1.326 145 L HN 0.380 nan 8.230 nan 0.000 0.435 146 D N -0.342 120.053 120.400 -0.008 0.000 2.799 146 D HA 0.029 4.669 4.640 0.000 0.000 0.267 146 D C 0.178 176.474 176.300 -0.007 0.000 1.468 146 D CA 0.496 54.492 54.000 -0.006 0.000 1.077 146 D CB 0.687 41.484 40.800 -0.005 0.000 1.065 146 D HN 0.311 nan 8.370 nan 0.000 0.359 147 S N -0.087 115.608 115.700 -0.008 0.000 2.498 147 S HA 0.611 5.081 4.470 0.000 0.000 0.317 147 S C -0.565 174.029 174.600 -0.010 0.000 1.090 147 S CA -0.671 57.524 58.200 -0.009 0.000 1.089 147 S CB 0.173 63.368 63.200 -0.008 0.000 0.997 147 S HN 0.184 nan 8.310 nan 0.000 0.470 148 I N 3.597 124.160 120.570 -0.012 0.000 2.404 148 I HA 0.388 4.558 4.170 0.000 0.000 0.293 148 I C -0.020 176.089 176.117 -0.014 0.000 0.992 148 I CA -0.551 60.741 61.300 -0.013 0.000 1.149 148 I CB 2.088 40.080 38.000 -0.013 0.000 1.315 148 I HN 0.562 nan 8.210 nan 0.000 0.446 149 S N 6.196 121.888 115.700 -0.013 0.000 2.530 149 S HA 0.646 5.116 4.470 0.000 0.000 0.322 149 S C -1.031 173.561 174.600 -0.014 0.000 1.085 149 S CA -0.479 57.713 58.200 -0.014 0.000 1.096 149 S CB 1.179 64.371 63.200 -0.013 0.000 0.988 149 S HN 0.433 nan 8.310 nan 0.000 0.466 150 V N 5.120 125.025 119.914 -0.015 0.000 3.040 150 V HA 0.558 4.678 4.120 0.000 0.000 0.312 150 V C -0.120 175.965 176.094 -0.015 0.000 1.115 150 V CA -0.709 61.582 62.300 -0.015 0.000 0.998 150 V CB 2.288 34.102 31.823 -0.015 0.000 1.042 150 V HN 0.980 nan 8.190 nan 0.000 0.433 151 N N 1.736 120.428 118.700 -0.014 0.000 2.322 151 N HA 0.171 4.911 4.740 0.000 0.000 0.186 151 N C -0.238 175.263 175.510 -0.014 0.000 1.037 151 N CA 0.796 53.837 53.050 -0.014 0.000 0.869 151 N CB 0.247 38.727 38.487 -0.013 0.000 1.036 151 N HN 0.722 nan 8.380 nan 0.000 0.439 152 D N -0.079 120.313 120.400 -0.013 0.000 2.671 152 D HA 0.325 4.965 4.640 0.000 0.000 0.232 152 D C -0.738 175.555 176.300 -0.012 0.000 1.114 152 D CA -0.304 53.688 54.000 -0.013 0.000 0.858 152 D CB 2.965 43.758 40.800 -0.011 0.000 1.544 152 D HN -0.058 nan 8.370 nan 0.000 0.471 153 M N 0.846 120.438 119.600 -0.012 0.000 2.378 153 M HA 0.319 4.799 4.480 0.000 0.000 0.289 153 M C -1.814 174.480 176.300 -0.011 0.000 1.136 153 M CA -0.251 55.041 55.300 -0.012 0.000 0.917 153 M CB 2.376 34.968 32.600 -0.013 0.000 1.669 153 M HN 0.164 nan 8.290 nan 0.000 0.461 154 T N 3.578 118.125 114.554 -0.011 0.000 2.812 154 T HA 0.602 4.952 4.350 0.000 0.000 0.282 154 T C -0.979 173.715 174.700 -0.010 0.000 0.990 154 T CA -0.525 61.570 62.100 -0.010 0.000 0.960 154 T CB 1.553 70.415 68.868 -0.010 0.000 0.948 154 T HN 0.464 nan 8.240 nan 0.000 0.438 155 V N 3.324 123.233 119.914 -0.009 0.000 2.384 155 V HA 0.339 4.459 4.120 0.000 0.000 0.287 155 V C 1.227 177.316 176.094 -0.008 0.000 1.020 155 V CA -0.508 61.787 62.300 -0.009 0.000 0.850 155 V CB 1.533 33.351 31.823 -0.008 0.000 0.987 155 V HN 1.080 nan 8.190 nan 0.000 0.436 156 S N 3.027 118.722 115.700 -0.009 0.000 2.470 156 S HA 0.147 4.617 4.470 0.000 0.000 0.222 156 S C 1.215 175.811 174.600 -0.007 0.000 1.024 156 S CA 0.523 58.718 58.200 -0.008 0.000 0.931 156 S CB 0.321 63.515 63.200 -0.010 0.000 0.791 156 S HN 0.826 nan 8.310 nan 0.000 0.513 157 G N 0.896 109.692 108.800 -0.007 0.000 3.223 157 G HA2 0.618 4.578 3.960 0.000 0.000 0.198 157 G HA3 0.618 4.578 3.960 0.000 0.000 0.198 157 G C -0.428 174.470 174.900 -0.004 0.000 1.980 157 G CA -0.176 44.921 45.100 -0.005 0.000 0.828 157 G HN 0.454 nan 8.290 nan 0.000 0.680 158 S N -1.115 114.583 115.700 -0.003 0.000 2.588 158 S HA 0.576 5.046 4.470 0.000 0.000 0.275 158 S C -1.127 173.471 174.600 -0.003 0.000 1.130 158 S CA -0.392 57.807 58.200 -0.003 0.000 0.855 158 S CB 1.806 65.005 63.200 -0.001 0.000 1.116 158 S HN 0.375 nan 8.310 nan 0.000 0.472 159 I N 1.935 122.503 120.570 -0.003 0.000 2.339 159 I HA 0.327 4.497 4.170 0.000 0.000 0.290 159 I C -0.666 175.450 176.117 -0.002 0.000 0.994 159 I CA -0.468 60.830 61.300 -0.004 0.000 1.191 159 I CB 1.365 39.362 38.000 -0.005 0.000 1.343 159 I HN 0.530 nan 8.210 nan 0.000 0.458 160 D N 6.693 127.092 120.400 -0.002 0.000 2.317 160 D HA 0.432 5.072 4.640 0.000 0.000 0.234 160 D C -0.558 175.740 176.300 -0.003 0.000 1.112 160 D CA -0.344 53.655 54.000 -0.001 0.000 0.840 160 D CB 1.144 41.944 40.800 0.001 0.000 1.078 160 D HN 0.318 nan 8.370 nan 0.000 0.486 161 V N 1.766 121.678 119.914 -0.004 0.000 2.881 161 V HA 0.783 4.903 4.120 0.000 0.000 0.316 161 V C -2.410 173.680 176.094 -0.006 0.000 1.070 161 V CA -2.114 60.181 62.300 -0.007 0.000 0.976 161 V CB 1.143 32.960 31.823 -0.010 0.000 1.038 161 V HN 0.414 nan 8.190 nan 0.000 0.446 162 P HA 0.406 nan 4.420 nan 0.000 0.268 162 P C -0.958 176.336 177.300 -0.011 0.000 1.205 162 P CA -0.050 63.044 63.100 -0.009 0.000 0.771 162 P CB 0.835 32.526 31.700 -0.014 0.000 0.858 163 V N 3.461 123.376 119.914 0.002 0.000 2.588 163 V HA 0.392 4.512 4.120 0.000 0.000 0.304 163 V C -0.279 175.836 176.094 0.036 0.000 1.042 163 V CA -0.493 61.814 62.300 0.013 0.000 0.877 163 V CB 1.722 33.559 31.823 0.023 0.000 0.996 163 V HN 0.430 nan 8.190 nan 0.000 0.425 164 Q N 1.972 121.806 119.800 0.056 0.000 2.365 164 Q HA 0.752 5.092 4.340 0.000 0.000 0.269 164 Q C -0.272 175.928 176.000 0.333 0.000 1.061 164 Q CA -0.446 55.448 55.803 0.151 0.000 0.816 164 Q CB 2.462 31.243 28.738 0.072 0.000 1.325 164 Q HN 0.995 nan 8.270 nan 0.000 0.446 165 T N -0.685 114.055 114.554 0.311 0.000 2.908 165 T HA 0.847 5.197 4.350 0.000 0.000 0.290 165 T C -1.259 173.465 174.700 0.040 0.000 1.034 165 T CA -0.865 61.360 62.100 0.208 0.000 1.010 165 T CB 1.254 70.179 68.868 0.095 0.000 1.068 165 T HN 0.414 nan 8.240 nan 0.000 0.481 166 L N 1.055 122.139 121.223 -0.232 0.000 2.526 166 L HA 0.665 5.005 4.340 0.000 0.000 0.263 166 L C -0.964 175.769 176.870 -0.230 0.000 0.943 166 L CA -0.140 54.474 54.840 -0.376 0.000 0.859 166 L CB 2.480 43.947 42.059 -0.987 0.000 1.313 166 L HN 0.934 nan 8.230 nan 0.000 0.406 167 T N 3.976 118.460 114.554 -0.117 0.000 2.771 167 T HA 0.687 5.037 4.350 0.000 0.000 0.281 167 T C -0.808 173.876 174.700 -0.028 0.000 0.982 167 T CA -0.366 61.708 62.100 -0.043 0.000 0.978 167 T CB 1.384 70.246 68.868 -0.010 0.000 0.930 167 T HN 0.367 nan 8.240 nan 0.000 0.447 168 V N 3.777 123.697 119.914 0.010 0.000 2.409 168 V HA 0.336 4.456 4.120 0.000 0.000 0.291 168 V C 0.013 176.155 176.094 0.079 0.000 1.020 168 V CA -0.898 61.428 62.300 0.043 0.000 0.848 168 V CB 1.729 33.584 31.823 0.053 0.000 0.990 168 V HN 0.755 nan 8.190 nan 0.000 0.430 169 E N 3.524 123.768 120.200 0.073 0.000 1.924 169 E HA 0.308 4.658 4.350 0.000 0.000 0.261 169 E C 1.108 177.762 176.600 0.090 0.000 1.088 169 E CA -0.109 56.336 56.400 0.076 0.000 0.909 169 E CB 1.352 31.084 29.700 0.053 0.000 1.112 169 E HN 0.786 nan 8.360 nan 0.000 0.425 170 A N 2.505 125.390 122.820 0.107 0.000 2.125 170 A HA 0.119 4.439 4.320 0.000 0.000 0.219 170 A C 1.176 178.816 177.584 0.094 0.000 1.156 170 A CA 1.185 53.293 52.037 0.118 0.000 0.671 170 A CB -0.298 18.786 19.000 0.140 0.000 0.794 170 A HN 0.705 nan 8.150 nan 0.000 0.459 171 G N -1.664 107.171 108.800 0.059 0.000 2.592 171 G HA2 -0.033 3.927 3.960 0.000 0.000 0.684 171 G HA3 -0.033 3.927 3.960 0.000 0.000 0.684 171 G C 0.020 174.901 174.900 -0.032 0.000 1.291 171 G CA -0.181 44.933 45.100 0.022 0.000 0.891 171 G HN 0.817 nan 8.290 nan 0.000 0.544 172 N N -0.716 117.939 118.700 -0.075 0.000 2.678 172 N HA -0.247 4.493 4.740 0.000 0.000 0.250 172 N C 1.700 177.123 175.510 -0.145 0.000 1.136 172 N CA 2.762 55.722 53.050 -0.151 0.000 0.757 172 N CB -1.097 37.235 38.487 -0.259 0.000 1.135 172 N HN 2.680 nan 8.380 nan 0.000 0.565 173 G N -0.586 108.168 108.800 -0.076 0.000 2.195 173 G HA2 -0.312 3.648 3.960 0.000 0.000 0.246 173 G HA3 -0.312 3.648 3.960 0.000 0.000 0.246 173 G C -0.058 174.836 174.900 -0.009 0.000 0.984 173 G CA 0.347 45.420 45.100 -0.044 0.000 0.633 173 G HN 0.420 nan 8.290 nan 0.000 0.525 174 L N 1.268 122.481 121.223 -0.017 0.000 2.380 174 L HA 0.699 5.039 4.340 0.000 0.000 0.273 174 L C 0.255 177.202 176.870 0.128 0.000 1.138 174 L CA -0.042 54.829 54.840 0.052 0.000 0.832 174 L CB 1.317 43.398 42.059 0.037 0.000 1.124 174 L HN 0.360 nan 8.230 nan 0.000 0.454 175 Q N 4.847 124.770 119.800 0.206 0.000 2.353 175 Q HA 0.576 4.916 4.340 0.000 0.000 0.268 175 Q C -1.909 174.274 176.000 0.305 0.000 1.045 175 Q CA -0.742 55.198 55.803 0.228 0.000 0.811 175 Q CB 1.566 30.441 28.738 0.228 0.000 1.305 175 Q HN 0.719 nan 8.270 nan 0.000 0.447 176 L N 2.753 124.115 121.223 0.230 0.000 2.341 176 L HA 0.484 4.824 4.340 0.000 0.000 0.278 176 L C -0.476 176.466 176.870 0.121 0.000 1.005 176 L CA -0.862 54.082 54.840 0.173 0.000 0.818 176 L CB 1.873 44.009 42.059 0.128 0.000 1.259 176 L HN 0.535 nan 8.230 nan 0.000 0.418 177 Q N 4.115 123.990 119.800 0.124 0.000 2.381 177 Q HA 0.449 4.789 4.340 0.000 0.000 0.263 177 Q C -1.584 174.433 176.000 0.027 0.000 1.030 177 Q CA -0.734 55.129 55.803 0.099 0.000 0.772 177 Q CB 1.611 30.479 28.738 0.217 0.000 1.232 177 Q HN 0.522 nan 8.270 nan 0.000 0.476 178 L N 2.619 123.821 121.223 -0.035 0.000 2.295 178 L HA 0.528 4.868 4.340 0.000 0.000 0.285 178 L C 0.187 177.120 176.870 0.104 0.000 1.035 178 L CA -0.153 54.689 54.840 0.003 0.000 0.806 178 L CB 1.883 43.908 42.059 -0.057 0.000 1.214 178 L HN 0.376 nan 8.230 nan 0.000 0.426 179 T N 2.695 117.337 114.554 0.146 0.000 2.815 179 T HA 0.357 4.707 4.350 0.000 0.000 0.289 179 T C -0.477 174.302 174.700 0.132 0.000 1.000 179 T CA -0.717 61.480 62.100 0.162 0.000 0.958 179 T CB 1.106 70.017 68.868 0.072 0.000 0.944 179 T HN 0.406 nan 8.240 nan 0.000 0.442 180 K N 3.381 123.867 120.400 0.143 0.000 2.235 180 K HA 0.462 4.782 4.320 0.000 0.000 0.266 180 K C -0.767 175.790 176.600 -0.072 0.000 0.980 180 K CA -0.725 55.514 56.287 -0.081 0.000 0.849 180 K CB 0.682 32.913 32.500 -0.448 0.000 1.098 180 K HN 0.426 nan 8.250 nan 0.000 0.445 181 K N 2.912 123.271 120.400 -0.069 0.000 2.324 181 K HA 0.165 4.485 4.320 0.000 0.000 0.253 181 K C -0.275 176.300 176.600 -0.043 0.000 0.932 181 K CA -0.879 55.383 56.287 -0.042 0.000 0.799 181 K CB 1.441 33.929 32.500 -0.020 0.000 1.154 181 K HN 0.786 nan 8.250 nan 0.000 0.425 182 N N 1.677 120.355 118.700 -0.037 0.000 2.741 182 N HA -0.254 4.486 4.740 0.000 0.000 0.251 182 N C -0.675 174.805 175.510 -0.050 0.000 1.112 182 N CA 1.298 54.327 53.050 -0.034 0.000 0.750 182 N CB -1.283 37.192 38.487 -0.021 0.000 1.119 182 N HN 0.991 nan 8.380 nan 0.000 0.561 183 N N -2.035 116.617 118.700 -0.080 0.000 2.741 183 N HA -0.236 4.504 4.740 0.000 0.000 0.251 183 N C -0.032 175.427 175.510 -0.086 0.000 1.112 183 N CA 1.610 54.597 53.050 -0.106 0.000 0.750 183 N CB -0.718 37.723 38.487 -0.076 0.000 1.119 183 N HN 0.755 nan 8.380 nan 0.000 0.561 184 D N -1.556 118.806 120.400 -0.062 0.000 2.971 184 D HA 0.156 4.796 4.640 0.000 0.000 0.221 184 D C -0.429 175.895 176.300 0.039 0.000 1.406 184 D CA -0.148 53.852 54.000 -0.000 0.000 1.328 184 D CB -0.172 40.633 40.800 0.010 0.000 1.369 184 D HN 0.088 nan 8.370 nan 0.000 0.364 185 L N 2.747 124.001 121.223 0.052 0.000 2.361 185 L HA 0.457 4.797 4.340 0.000 0.000 0.278 185 L C -0.979 175.790 176.870 -0.168 0.000 1.113 185 L CA -0.090 54.752 54.840 0.004 0.000 0.849 185 L CB 1.022 43.111 42.059 0.051 0.000 1.155 185 L HN -0.059 nan 8.230 nan 0.000 0.452 186 V N 6.945 126.635 119.914 -0.374 0.000 2.495 186 V HA 0.480 4.600 4.120 0.000 0.000 0.298 186 V C 0.070 175.940 176.094 -0.373 0.000 1.031 186 V CA -0.550 61.478 62.300 -0.452 0.000 0.871 186 V CB 1.690 32.988 31.823 -0.876 0.000 0.988 186 V HN 0.593 nan 8.190 nan 0.000 0.432 187 I N 4.475 124.933 120.570 -0.188 0.000 2.389 187 I HA 0.439 4.609 4.170 0.000 0.000 0.288 187 I C -0.616 175.440 176.117 -0.102 0.000 0.999 187 I CA -0.758 60.460 61.300 -0.138 0.000 1.129 187 I CB 2.041 39.982 38.000 -0.097 0.000 1.288 187 I HN 0.284 nan 8.210 nan 0.000 0.444 188 V N 7.154 126.989 119.914 -0.133 0.000 2.394 188 V HA 0.422 4.542 4.120 0.000 0.000 0.282 188 V C 0.088 175.967 176.094 -0.358 0.000 1.031 188 V CA -0.598 61.580 62.300 -0.203 0.000 0.881 188 V CB 1.430 33.119 31.823 -0.224 0.000 0.982 188 V HN 0.657 nan 8.190 nan 0.000 0.451 189 R N 4.050 124.382 120.500 -0.280 0.000 2.343 189 R HA 0.541 4.881 4.340 0.000 0.000 0.320 189 R C -1.271 174.786 176.300 -0.404 0.000 0.956 189 R CA -0.392 55.519 56.100 -0.315 0.000 0.836 189 R CB 1.343 31.611 30.300 -0.053 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.091 122.859 119.950 -0.304 0.000 2.396 190 F HA 0.411 4.938 4.527 0.000 0.000 0.343 190 F C 0.209 175.653 175.800 -0.594 0.000 1.104 190 F CA 0.011 57.885 58.000 -0.211 0.000 1.161 190 F CB 0.466 39.480 39.000 0.023 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.254 119.883 119.950 0.311 0.000 2.726 191 F HA 0.758 5.285 4.527 0.000 0.000 0.324 191 F C 0.634 176.526 175.800 0.153 0.000 1.140 191 F CA -0.672 57.442 58.000 0.190 0.000 0.964 191 F CB 1.062 40.136 39.000 0.123 0.000 1.399 191 F HN 0.716 nan 8.300 nan 0.000 0.491 192 G N 0.562 109.563 108.800 0.334 0.000 2.632 192 G HA2 0.128 4.088 3.960 0.000 0.000 0.224 192 G HA3 0.128 4.088 3.960 0.000 0.000 0.224 192 G C -1.181 173.794 174.900 0.125 0.000 1.341 192 G CA -0.453 44.755 45.100 0.180 0.000 0.880 192 G HN 0.952 nan 8.290 nan 0.000 0.566 193 S N -1.174 114.561 115.700 0.058 0.000 2.614 193 S HA 0.578 5.048 4.470 0.000 0.000 0.275 193 S C -0.192 174.376 174.600 -0.053 0.000 1.161 193 S CA -0.286 57.928 58.200 0.023 0.000 0.969 193 S CB 1.995 65.208 63.200 0.021 0.000 1.059 193 S HN 1.220 nan 8.310 nan 0.000 0.482 194 V N 3.426 123.279 119.914 -0.102 0.000 2.509 194 V HA 0.806 4.926 4.120 0.000 0.000 0.284 194 V C 0.160 176.096 176.094 -0.264 0.000 1.047 194 V CA -0.309 61.840 62.300 -0.252 0.000 0.952 194 V CB 1.281 32.822 31.823 -0.470 0.000 0.988 194 V HN 1.024 nan 8.190 nan 0.000 0.469 195 S N 2.136 117.658 115.700 -0.296 0.000 2.550 195 S HA 0.534 5.004 4.470 0.000 0.000 0.270 195 S C -0.579 173.846 174.600 -0.292 0.000 1.145 195 S CA -1.031 57.011 58.200 -0.263 0.000 0.852 195 S CB 1.145 64.238 63.200 -0.178 0.000 1.119 195 S HN 0.872 nan 8.310 nan 0.000 0.465 196 N N -0.435 118.101 118.700 -0.274 0.000 2.671 196 N HA -0.175 4.565 4.740 0.000 0.000 0.261 196 N C -1.156 174.147 175.510 -0.346 0.000 1.053 196 N CA 0.814 53.701 53.050 -0.271 0.000 0.732 196 N CB -1.290 37.072 38.487 -0.210 0.000 0.887 196 N HN 0.763 nan 8.380 nan 0.000 0.546 197 I N -0.012 120.301 120.570 -0.428 0.000 2.827 197 I HA 0.337 4.507 4.170 0.000 0.000 0.298 197 I C -1.155 174.713 176.117 -0.415 0.000 1.235 197 I CA -0.385 60.611 61.300 -0.506 0.000 1.021 197 I CB 2.050 39.572 38.000 -0.797 0.000 1.259 197 I HN 0.143 nan 8.210 nan 0.000 0.427 198 Q N 4.642 124.235 119.800 -0.344 0.000 2.348 198 Q HA 0.482 4.822 4.340 0.000 0.000 0.271 198 Q C -1.057 175.058 176.000 0.192 0.000 1.067 198 Q CA -1.168 54.540 55.803 -0.159 0.000 0.839 198 Q CB 2.009 30.469 28.738 -0.465 0.000 1.354 198 Q HN 0.522 nan 8.270 nan 0.000 0.447 199 K N -0.119 120.432 120.400 0.252 0.000 2.484 199 K HA 0.224 4.544 4.320 0.000 0.000 0.280 199 K C 0.634 177.157 176.600 -0.129 0.000 1.013 199 K CA 0.665 57.031 56.287 0.131 0.000 1.029 199 K CB 0.040 32.669 32.500 0.215 0.000 0.902 199 K HN 0.835 nan 8.250 nan 0.000 0.481 200 G N 2.140 110.355 108.800 -0.975 0.000 2.199 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 200 G C -0.681 173.901 174.900 -0.530 0.000 0.982 200 G CA -0.015 44.377 45.100 -1.179 0.000 0.632 200 G HN 0.678 nan 8.290 nan 0.000 0.529 201 W N 1.196 122.277 121.300 -0.365 0.000 2.316 201 W HA 0.617 5.277 4.660 0.000 0.000 0.321 201 W C 0.633 177.056 176.519 -0.160 0.000 1.203 201 W CA -0.781 56.450 57.345 -0.190 0.000 1.214 201 W CB 0.397 29.784 29.460 -0.123 0.000 1.169 201 W HN 0.255 nan 8.180 nan 0.000 0.561 202 N N 2.619 121.346 118.700 0.045 0.000 2.513 202 N HA 0.150 4.890 4.740 0.000 0.000 0.268 202 N C -0.074 175.503 175.510 0.113 0.000 1.180 202 N CA -0.189 52.878 53.050 0.029 0.000 0.948 202 N CB 0.426 38.932 38.487 0.032 0.000 1.083 202 N HN 0.271 nan 8.380 nan 0.000 0.455 203 M N 1.879 121.526 119.600 0.078 0.000 2.238 203 M HA 0.024 4.504 4.480 0.000 0.000 0.347 203 M C 1.494 177.866 176.300 0.120 0.000 1.173 203 M CA -0.196 55.151 55.300 0.078 0.000 1.147 203 M CB 0.989 33.630 32.600 0.068 0.000 1.547 203 M HN 0.726 nan 8.290 nan 0.000 0.455 204 S N 0.896 116.646 115.700 0.082 0.000 2.547 204 S HA 0.025 4.495 4.470 0.000 0.000 0.235 204 S C 0.822 175.486 174.600 0.107 0.000 0.980 204 S CA 0.414 58.669 58.200 0.093 0.000 0.941 204 S CB -0.499 62.723 63.200 0.036 0.000 0.763 204 S HN 0.881 nan 8.310 nan 0.000 0.532 205 G N 0.695 109.570 108.800 0.126 0.000 2.849 205 G HA2 0.496 4.456 3.960 0.000 0.000 0.174 205 G HA3 0.496 4.456 3.960 0.000 0.000 0.174 205 G C -0.620 174.406 174.900 0.209 0.000 1.370 205 G CA -0.566 44.610 45.100 0.127 0.000 1.040 205 G HN 0.287 nan 8.290 nan 0.000 0.582 206 T N 0.930 115.589 114.554 0.177 0.000 2.916 206 T HA 0.175 4.525 4.350 0.000 0.000 0.303 206 T C -0.665 174.249 174.700 0.357 0.000 1.025 206 T CA 0.190 62.413 62.100 0.205 0.000 1.142 206 T CB 0.514 69.454 68.868 0.120 0.000 0.947 206 T HN 0.261 nan 8.240 nan 0.000 0.544 207 W N 1.895 123.219 121.300 0.040 0.000 2.215 207 W HA 0.424 5.084 4.660 0.000 0.000 0.342 207 W C -0.163 176.388 176.519 0.052 0.000 1.237 207 W CA -1.301 56.073 57.345 0.049 0.000 1.283 207 W CB 0.070 29.559 29.460 0.047 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.579 123.643 119.914 0.250 0.000 2.585 208 V HA -0.091 4.029 4.120 0.000 0.000 0.296 208 V C 0.212 176.434 176.094 0.214 0.000 1.035 208 V CA -0.326 62.081 62.300 0.179 0.000 1.084 208 V CB -0.223 31.691 31.823 0.151 0.000 0.953 208 V HN 0.301 nan 8.190 nan 0.000 0.483 209 D N 3.284 123.792 120.400 0.179 0.000 2.472 209 D HA 0.034 4.674 4.640 0.000 0.000 0.237 209 D C 1.211 177.664 176.300 0.254 0.000 1.141 209 D CA 0.092 54.213 54.000 0.201 0.000 0.875 209 D CB 0.429 41.341 40.800 0.186 0.000 1.192 209 D HN 0.473 nan 8.370 nan 0.000 0.450 210 R N 2.567 123.188 120.500 0.202 0.000 2.134 210 R HA -0.182 4.158 4.340 0.000 0.000 0.248 210 R C -0.900 175.507 176.300 0.178 0.000 1.143 210 R CA 1.596 57.800 56.100 0.174 0.000 0.957 210 R CB -0.790 29.586 30.300 0.127 0.000 0.867 210 R HN 0.385 nan 8.270 nan 0.000 0.441 211 P HA -0.104 nan 4.420 nan 0.000 0.228 211 P C 0.193 177.483 177.300 -0.016 0.000 1.151 211 P CA 1.244 64.393 63.100 0.082 0.000 0.770 211 P CB 0.059 31.800 31.700 0.069 0.000 0.786 212 F N -1.526 118.492 119.950 0.115 0.000 2.678 212 F HA 0.202 4.729 4.527 0.000 0.000 0.305 212 F C 1.200 177.133 175.800 0.222 0.000 1.090 212 F CA -0.412 57.684 58.000 0.159 0.000 1.272 212 F CB 0.156 39.249 39.000 0.155 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.727 123.405 120.500 0.297 0.000 2.442 213 R HA 0.148 4.488 4.340 0.000 0.000 0.291 213 R C -2.343 174.068 176.300 0.186 0.000 1.069 213 R CA -1.471 54.753 56.100 0.206 0.000 1.022 213 R CB -0.161 30.231 30.300 0.153 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.076 nan 4.420 nan 0.000 0.276 214 P C -0.340 177.009 177.300 0.082 0.000 1.252 214 P CA -0.204 62.978 63.100 0.136 0.000 0.802 214 P CB 1.157 32.856 31.700 -0.002 0.000 1.035 215 A N 1.200 124.073 122.820 0.088 0.000 2.014 215 A HA 0.321 4.641 4.320 0.000 0.000 0.218 215 A C 1.169 178.777 177.584 0.041 0.000 1.163 215 A CA 1.401 53.474 52.037 0.060 0.000 0.652 215 A CB -0.711 18.323 19.000 0.056 0.000 0.808 215 A HN 0.736 nan 8.150 nan 0.000 0.449 216 A N -1.287 121.556 122.820 0.038 0.000 2.413 216 A HA 0.585 4.905 4.320 0.000 0.000 0.307 216 A C -0.169 177.408 177.584 -0.012 0.000 1.087 216 A CA -0.358 51.690 52.037 0.018 0.000 0.750 216 A CB 0.839 19.855 19.000 0.028 0.000 1.296 216 A HN 0.848 nan 8.150 nan 0.000 0.423 217 V N 1.886 121.787 119.914 -0.021 0.000 2.644 217 V HA 0.152 4.272 4.120 0.000 0.000 0.305 217 V C -0.592 175.467 176.094 -0.059 0.000 1.053 217 V CA 0.705 62.981 62.300 -0.041 0.000 1.186 217 V CB 0.599 32.413 31.823 -0.015 0.000 0.895 217 V HN 0.781 nan 8.190 nan 0.000 0.490 218 Q N 4.914 124.648 119.800 -0.110 0.000 2.325 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.270 218 Q C -0.669 175.302 176.000 -0.048 0.000 1.020 218 Q CA -0.240 55.488 55.803 -0.124 0.000 0.785 218 Q CB 1.913 30.456 28.738 -0.325 0.000 1.259 218 Q HN 0.777 nan 8.270 nan 0.000 0.452 219 S N 3.373 119.067 115.700 -0.010 0.000 2.430 219 S HA 0.500 4.970 4.470 0.000 0.000 0.289 219 S C 0.061 174.691 174.600 0.049 0.000 1.143 219 S CA -0.518 57.722 58.200 0.066 0.000 1.067 219 S CB 0.300 63.442 63.200 -0.097 0.000 0.964 219 S HN 0.354 nan 8.310 nan 0.000 0.485 220 L N 3.734 125.053 121.223 0.160 0.000 2.298 220 L HA 0.481 4.821 4.340 0.000 0.000 0.284 220 L C -0.387 176.575 176.870 0.154 0.000 1.013 220 L CA -0.974 53.967 54.840 0.168 0.000 0.824 220 L CB 1.305 43.516 42.059 0.253 0.000 1.221 220 L HN 0.296 nan 8.230 nan 0.000 0.418 221 V N 2.438 122.354 119.914 0.003 0.000 2.555 221 V HA 0.531 4.651 4.120 0.000 0.000 0.286 221 V C 0.836 176.761 176.094 -0.281 0.000 1.044 221 V CA -0.073 62.117 62.300 -0.182 0.000 1.026 221 V CB 1.046 32.769 31.823 -0.168 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.480 110.686 108.800 -0.990 0.000 2.630 222 G HA2 0.582 4.542 3.960 0.000 0.000 0.296 222 G HA3 0.582 4.542 3.960 0.000 0.000 0.296 222 G C -1.476 172.819 174.900 -1.007 0.000 1.285 222 G CA -0.467 43.855 45.100 -1.297 0.000 0.958 222 G HN 0.742 nan 8.290 nan 0.000 0.479 223 H N -0.259 118.494 119.070 -0.529 0.000 2.768 223 H HA 0.482 5.038 4.556 0.000 0.000 0.371 223 H C -1.215 174.061 175.328 -0.087 0.000 1.151 223 H CA -0.617 55.280 56.048 -0.252 0.000 1.165 223 H CB 1.933 31.635 29.762 -0.100 0.000 1.722 223 H HN 0.193 nan 8.280 nan 0.000 0.543 224 F N 2.251 121.918 119.950 -0.472 0.000 2.390 224 F HA 0.318 4.845 4.527 0.000 0.000 0.361 224 F C 0.962 176.536 175.800 -0.377 0.000 1.124 224 F CA -0.419 57.424 58.000 -0.261 0.000 1.149 224 F CB 0.745 39.661 39.000 -0.140 0.000 1.160 224 F HN 0.533 nan 8.300 nan 0.000 0.501 225 A N 2.867 125.750 122.820 0.105 0.000 2.566 225 A HA 0.391 4.711 4.320 0.000 0.000 0.245 225 A C 1.380 179.041 177.584 0.128 0.000 1.056 225 A CA 0.630 52.759 52.037 0.154 0.000 0.757 225 A CB -0.786 18.310 19.000 0.160 0.000 0.979 225 A HN 1.607 nan 8.150 nan 0.000 0.508 226 G N 2.286 111.186 108.800 0.166 0.000 2.155 226 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 226 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 226 G C 0.336 175.306 174.900 0.117 0.000 0.983 226 G CA 0.833 46.012 45.100 0.130 0.000 0.676 226 G HN 0.985 nan 8.290 nan 0.000 0.528 227 R N -0.602 119.973 120.500 0.125 0.000 2.939 227 R HA 0.542 4.882 4.340 0.000 0.000 0.254 227 R C 0.138 176.563 176.300 0.207 0.000 1.123 227 R CA -0.263 55.900 56.100 0.104 0.000 1.020 227 R CB 0.657 30.989 30.300 0.053 0.000 1.206 227 R HN 0.162 nan 8.270 nan 0.000 0.491 228 D N -1.119 119.388 120.400 0.179 0.000 2.368 228 D HA -0.021 4.619 4.640 0.000 0.000 0.218 228 D C 0.075 176.509 176.300 0.224 0.000 1.112 228 D CA -0.155 53.980 54.000 0.225 0.000 0.834 228 D CB 0.161 41.041 40.800 0.133 0.000 0.953 228 D HN 0.467 nan 8.370 nan 0.000 0.505 229 T N -1.758 112.919 114.554 0.206 0.000 2.928 229 T HA 0.654 5.004 4.350 0.000 0.000 0.284 229 T C 0.250 175.136 174.700 0.310 0.000 1.008 229 T CA -0.650 61.608 62.100 0.264 0.000 1.057 229 T CB 1.898 70.927 68.868 0.269 0.000 1.018 229 T HN 0.136 nan 8.240 nan 0.000 0.493 230 S N 0.922 116.789 115.700 0.279 0.000 2.697 230 S HA 0.920 5.390 4.470 0.000 0.000 0.289 230 S C -0.998 173.648 174.600 0.076 0.000 1.149 230 S CA -1.065 57.163 58.200 0.046 0.000 0.850 230 S CB 1.376 64.577 63.200 0.002 0.000 1.151 230 S HN 1.150 nan 8.310 nan 0.000 0.491 231 F N -1.741 118.023 119.950 -0.310 0.000 2.715 231 F HA 0.820 5.347 4.527 0.000 0.000 0.318 231 F C -0.829 174.780 175.800 -0.319 0.000 1.141 231 F CA -0.956 56.811 58.000 -0.387 0.000 0.950 231 F CB 1.224 39.804 39.000 -0.699 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.490 119.358 119.070 -0.337 0.000 3.012 232 H HA 0.730 5.286 4.556 0.000 0.000 0.367 232 H C -1.954 173.312 175.328 -0.103 0.000 1.211 232 H CA -1.013 54.879 56.048 -0.261 0.000 1.139 232 H CB 2.225 31.883 29.762 -0.173 0.000 1.838 232 H HN 1.031 nan 8.280 nan 0.000 0.550 233 I N -0.188 120.417 120.570 0.057 0.000 2.740 233 I HA 0.497 4.667 4.170 0.000 0.000 0.303 233 I C -1.211 175.045 176.117 0.230 0.000 1.044 233 I CA -0.831 60.527 61.300 0.096 0.000 1.064 233 I CB 2.295 40.434 38.000 0.231 0.000 1.249 233 I HN 0.293 nan 8.210 nan 0.000 0.433 234 D N 5.172 125.699 120.400 0.212 0.000 2.303 234 D HA 0.515 5.155 4.640 0.000 0.000 0.236 234 D C -0.482 175.852 176.300 0.057 0.000 1.068 234 D CA 0.074 54.181 54.000 0.178 0.000 0.830 234 D CB 2.084 43.034 40.800 0.250 0.000 1.109 234 D HN 0.492 nan 8.370 nan 0.000 0.496 235 I N 3.069 123.625 120.570 -0.023 0.000 2.301 235 I HA 0.137 4.307 4.170 0.000 0.000 0.292 235 I C 0.387 176.432 176.117 -0.120 0.000 1.046 235 I CA -0.608 60.632 61.300 -0.101 0.000 1.282 235 I CB 0.370 38.255 38.000 -0.191 0.000 1.409 235 I HN 0.047 nan 8.210 nan 0.000 0.484 236 N N 8.238 126.866 118.700 -0.119 0.000 2.513 236 N HA 0.198 4.938 4.740 0.000 0.000 0.274 236 N C -1.754 173.709 175.510 -0.078 0.000 1.189 236 N CA -1.473 51.517 53.050 -0.100 0.000 0.975 236 N CB 0.990 39.397 38.487 -0.134 0.000 1.157 236 N HN 0.240 nan 8.380 nan 0.000 0.465 237 P HA -0.137 nan 4.420 nan 0.000 0.218 237 P C 0.766 178.085 177.300 0.033 0.000 1.146 237 P CA 1.225 64.328 63.100 0.005 0.000 0.813 237 P CB 0.136 31.847 31.700 0.017 0.000 0.778 238 N N -1.216 117.493 118.700 0.015 0.000 2.515 238 N HA 0.014 4.754 4.740 0.000 0.000 0.185 238 N C 1.339 176.932 175.510 0.139 0.000 1.109 238 N CA 1.201 54.306 53.050 0.092 0.000 0.903 238 N CB -0.963 37.596 38.487 0.119 0.000 0.969 238 N HN 0.218 nan 8.380 nan 0.000 0.450 239 G N -0.623 108.177 108.800 -0.000 0.000 2.213 239 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 239 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 239 G C 0.108 174.835 174.900 -0.289 0.000 0.992 239 G CA 0.296 45.418 45.100 0.038 0.000 0.632 239 G HN 0.865 nan 8.290 nan 0.000 0.511 240 S N 0.034 115.197 115.700 -0.894 0.000 2.593 240 S HA 0.681 5.151 4.470 0.000 0.000 0.269 240 S C 0.128 174.383 174.600 -0.575 0.000 1.334 240 S CA -0.202 57.151 58.200 -1.411 0.000 1.015 240 S CB 1.530 63.733 63.200 -1.663 0.000 0.912 240 S HN 0.684 nan 8.310 nan 0.000 0.541 241 I N 1.777 122.102 120.570 -0.409 0.000 2.418 241 I HA 0.286 4.456 4.170 0.000 0.000 0.287 241 I C -0.337 175.729 176.117 -0.084 0.000 1.008 241 I CA -0.469 60.750 61.300 -0.135 0.000 1.104 241 I CB 2.105 40.101 38.000 -0.006 0.000 1.264 241 I HN 0.626 nan 8.210 nan 0.000 0.438 242 T N 5.004 119.531 114.554 -0.046 0.000 2.795 242 T HA 0.167 4.517 4.350 0.000 0.000 0.282 242 T C -0.543 174.085 174.700 -0.120 0.000 0.980 242 T CA -0.377 61.660 62.100 -0.104 0.000 1.012 242 T CB 1.151 69.956 68.868 -0.106 0.000 0.936 242 T HN 0.454 nan 8.240 nan 0.000 0.457 243 W N 3.816 124.903 121.300 -0.355 0.000 2.304 243 W HA 0.235 4.895 4.660 0.000 0.000 0.313 243 W C -1.201 174.992 176.519 -0.544 0.000 1.323 243 W CA -0.895 56.265 57.345 -0.308 0.000 1.223 243 W CB 0.526 29.863 29.460 -0.204 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.669 125.443 121.300 -0.876 0.000 2.407 244 W HA 0.268 4.928 4.660 0.000 0.000 0.370 244 W C 0.916 176.957 176.519 -0.798 0.000 0.928 244 W CA -0.481 56.379 57.345 -0.809 0.000 2.005 244 W CB 0.427 29.248 29.460 -1.065 0.000 1.171 244 W HN 0.400 nan 8.180 nan 0.000 0.572 245 G N 0.610 108.736 108.800 -1.123 0.000 2.525 245 G HA2 0.580 4.540 3.960 0.000 0.000 0.287 245 G HA3 0.580 4.540 3.960 0.000 0.000 0.287 245 G C -0.019 174.968 174.900 0.146 0.000 1.350 245 G CA -0.345 44.520 45.100 -0.391 0.000 1.039 245 G HN 0.097 nan 8.290 nan 0.000 0.513 246 A N -0.507 122.516 122.820 0.338 0.000 2.310 246 A HA 0.450 4.770 4.320 0.000 0.000 0.260 246 A C 0.453 178.261 177.584 0.374 0.000 1.112 246 A CA -0.501 51.714 52.037 0.298 0.000 0.804 246 A CB 0.012 19.132 19.000 0.201 0.000 1.081 246 A HN 0.572 nan 8.150 nan 0.000 0.499 247 N N 0.385 119.201 118.700 0.192 0.000 2.483 247 N HA 0.236 4.976 4.740 0.000 0.000 0.264 247 N C -0.538 174.969 175.510 -0.004 0.000 1.197 247 N CA 0.210 53.303 53.050 0.073 0.000 0.927 247 N CB 0.286 38.773 38.487 -0.000 0.000 1.065 247 N HN 0.369 nan 8.380 nan 0.000 0.461 248 I N 2.053 122.550 120.570 -0.122 0.000 2.359 248 I HA 0.145 4.315 4.170 0.000 0.000 0.294 248 I C 0.843 176.839 176.117 -0.200 0.000 0.987 248 I CA -0.916 60.269 61.300 -0.191 0.000 1.225 248 I CB 0.957 38.774 38.000 -0.305 0.000 1.366 248 I HN 0.532 nan 8.210 nan 0.000 0.466 249 D N 7.583 127.882 120.400 -0.167 0.000 2.398 249 D HA 0.027 4.667 4.640 0.000 0.000 0.264 249 D C 1.035 177.242 176.300 -0.154 0.000 1.263 249 D CA -0.297 53.615 54.000 -0.146 0.000 1.037 249 D CB 0.674 41.405 40.800 -0.116 0.000 1.101 249 D HN 0.460 nan 8.370 nan 0.000 0.551 250 K N -0.653 119.670 120.400 -0.128 0.000 2.211 250 K HA -0.096 4.224 4.320 0.000 0.000 0.204 250 K C 0.222 176.755 176.600 -0.112 0.000 1.047 250 K CA 0.783 57.000 56.287 -0.117 0.000 0.935 250 K CB -1.466 30.978 32.500 -0.093 0.000 0.728 250 K HN 0.369 nan 8.250 nan 0.000 0.452 251 T N 5.091 119.578 114.554 -0.111 0.000 2.752 251 T HA 0.254 4.604 4.350 0.000 0.000 0.295 251 T C -2.520 172.107 174.700 -0.122 0.000 0.923 251 T CA -1.297 60.741 62.100 -0.102 0.000 1.112 251 T CB 1.259 70.071 68.868 -0.092 0.000 0.884 251 T HN 0.141 nan 8.240 nan 0.000 0.525 252 P HA 0.328 nan 4.420 nan 0.000 0.271 252 P C -0.618 176.628 177.300 -0.089 0.000 1.216 252 P CA -0.326 62.713 63.100 -0.102 0.000 0.776 252 P CB 0.425 32.083 31.700 -0.071 0.000 0.881 253 I N 1.244 121.761 120.570 -0.089 0.000 2.436 253 I HA 0.475 4.645 4.170 0.000 0.000 0.289 253 I C 0.302 176.482 176.117 0.106 0.000 1.010 253 I CA -1.297 59.973 61.300 -0.049 0.000 1.098 253 I CB 1.895 39.732 38.000 -0.271 0.000 1.266 253 I HN 0.262 nan 8.210 nan 0.000 0.434 254 A N 4.249 127.148 122.820 0.130 0.000 2.524 254 A HA 0.424 4.744 4.320 0.000 0.000 0.250 254 A C 0.447 178.171 177.584 0.234 0.000 1.078 254 A CA 0.053 52.186 52.037 0.160 0.000 0.761 254 A CB -0.315 18.768 19.000 0.139 0.000 1.012 254 A HN 0.752 nan 8.150 nan 0.000 0.500 255 T N 1.481 116.139 114.554 0.173 0.000 2.758 255 T HA 0.759 5.109 4.350 0.000 0.000 0.285 255 T C -0.248 174.558 174.700 0.177 0.000 0.981 255 T CA -0.735 61.450 62.100 0.140 0.000 0.965 255 T CB 1.254 70.080 68.868 -0.070 0.000 0.927 255 T HN 0.685 nan 8.240 nan 0.000 0.448 256 R N 0.998 121.609 120.500 0.185 0.000 2.836 256 R HA 0.914 5.254 4.340 0.000 0.000 0.269 256 R C -0.167 176.238 176.300 0.175 0.000 1.010 256 R CA 0.160 56.329 56.100 0.115 0.000 0.930 256 R CB 2.262 32.610 30.300 0.080 0.000 1.218 256 R HN 1.326 nan 8.270 nan 0.000 0.473 257 G N 1.137 109.994 108.800 0.094 0.000 2.316 257 G HA2 0.025 3.985 3.960 0.000 0.000 0.468 257 G HA3 0.025 3.985 3.960 0.000 0.000 0.468 257 G C -1.911 172.975 174.900 -0.022 0.000 1.523 257 G CA -1.084 44.071 45.100 0.091 0.000 0.972 257 G HN 0.413 nan 8.290 nan 0.000 0.667 258 N N -0.332 118.324 118.700 -0.073 0.000 2.400 258 N HA 0.757 5.497 4.740 0.000 0.000 0.288 258 N C 0.281 175.720 175.510 -0.117 0.000 1.024 258 N CA 0.450 53.417 53.050 -0.139 0.000 0.894 258 N CB 2.027 40.455 38.487 -0.098 0.000 1.173 258 N HN 1.080 nan 8.380 nan 0.000 0.487 259 G N -0.189 108.512 108.800 -0.165 0.000 2.617 259 G HA2 0.571 4.531 3.960 0.000 0.000 0.306 259 G HA3 0.571 4.531 3.960 0.000 0.000 0.306 259 G C -1.012 173.844 174.900 -0.073 0.000 1.360 259 G CA -0.384 44.663 45.100 -0.089 0.000 0.983 259 G HN 0.393 nan 8.290 nan 0.000 0.496 260 S N -0.198 115.462 115.700 -0.066 0.000 2.568 260 S HA 0.851 5.321 4.470 0.000 0.000 0.302 260 S C -1.121 173.450 174.600 -0.048 0.000 1.082 260 S CA -0.541 57.586 58.200 -0.121 0.000 1.009 260 S CB 1.364 64.442 63.200 -0.204 0.000 1.069 260 S HN 0.862 nan 8.310 nan 0.000 0.500 261 Y N -0.925 119.249 120.300 -0.210 0.000 2.638 261 Y HA 0.801 5.351 4.550 0.000 0.000 0.335 261 Y C -2.035 173.755 175.900 -0.182 0.000 1.155 261 Y CA -1.708 56.269 58.100 -0.206 0.000 1.046 261 Y CB 0.493 38.917 38.460 -0.061 0.000 1.303 261 Y HN 0.401 nan 8.280 nan 0.000 0.460 262 F N 2.440 122.491 119.950 0.170 0.000 2.420 262 F HA 0.520 5.047 4.527 0.000 0.000 0.342 262 F C 0.982 176.895 175.800 0.188 0.000 1.113 262 F CA -1.167 56.878 58.000 0.075 0.000 1.059 262 F CB 1.465 40.496 39.000 0.051 0.000 1.128 262 F HN 0.612 nan 8.300 nan 0.000 0.475 263 I N 1.243 121.995 120.570 0.302 0.000 2.333 263 I HA -0.111 4.059 4.170 0.000 0.000 0.246 263 I C 0.687 176.899 176.117 0.159 0.000 1.106 263 I CA 0.963 62.408 61.300 0.242 0.000 1.411 263 I CB -0.109 37.966 38.000 0.124 0.000 1.082 263 I HN 0.392 nan 8.210 nan 0.000 0.420 264 K N 1.058 121.517 120.400 0.099 0.000 2.143 264 K HA 0.273 4.593 4.320 0.000 0.000 0.272 264 K C 0.151 176.753 176.600 0.003 0.000 1.001 264 K CA -0.367 55.936 56.287 0.027 0.000 0.915 264 K CB 1.486 33.969 32.500 -0.028 0.000 1.047 264 K HN 0.121 nan 8.250 nan 0.000 0.458 265 S N 0.818 116.520 115.700 0.002 0.000 2.690 265 S HA 0.575 5.045 4.470 0.000 0.000 0.285 265 S C 0.013 174.585 174.600 -0.047 0.000 1.135 265 S CA -1.111 57.084 58.200 -0.010 0.000 1.020 265 S CB 0.856 64.065 63.200 0.015 0.000 1.159 265 S HN 0.623 nan 8.310 nan 0.000 0.534 266 A N -0.455 122.340 122.820 -0.041 0.000 2.454 266 A HA 0.526 4.846 4.320 0.000 0.000 0.260 266 A C -0.044 177.521 177.584 -0.032 0.000 1.106 266 A CA 0.140 52.150 52.037 -0.046 0.000 0.780 266 A CB -1.303 17.675 19.000 -0.037 0.000 1.044 266 A HN 1.576 nan 8.150 nan 0.000 0.498 267 W N 0.000 121.279 121.300 -0.035 0.000 2.388 267 W HA 0.000 4.660 4.660 0.000 0.000 0.303 267 W CA 0.000 57.330 57.345 -0.025 0.000 1.226 267 W CB 0.000 29.447 29.460 -0.021 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535