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_G 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 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 I N 2.328 122.885 120.570 -0.022 0.000 2.362 3 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 3 I C -0.088 175.993 176.117 -0.061 0.000 0.994 3 I CA -0.751 60.528 61.300 -0.035 0.000 1.158 3 I CB 1.665 39.625 38.000 -0.066 0.000 1.315 3 I HN 0.288 nan 8.210 nan 0.000 0.451 4 K N 5.511 125.887 120.400 -0.040 0.000 2.293 4 K HA 0.389 4.710 4.320 -0.000 0.000 0.267 4 K C -0.854 175.554 176.600 -0.320 0.000 1.010 4 K CA -0.331 55.874 56.287 -0.137 0.000 0.875 4 K CB 0.651 33.160 32.500 0.016 0.000 1.106 4 K HN 0.482 nan 8.250 nan 0.000 0.450 5 N N 3.290 121.677 118.700 -0.522 0.000 2.473 5 N HA 0.364 5.104 4.740 -0.000 0.000 0.291 5 N C -0.466 174.613 175.510 -0.719 0.000 1.083 5 N CA -0.432 52.281 53.050 -0.563 0.000 0.951 5 N CB 0.903 38.752 38.487 -1.064 0.000 1.164 5 N HN 0.416 nan 8.380 nan 0.000 0.480 6 F N -0.932 119.119 119.950 0.170 0.000 2.347 6 F HA 0.140 4.667 4.527 -0.000 0.000 0.266 6 F C 1.339 177.176 175.800 0.062 0.000 0.884 6 F CA -0.181 57.893 58.000 0.123 0.000 1.123 6 F CB 0.011 39.043 39.000 0.053 0.000 1.098 6 F HN 0.269 nan 8.300 nan 0.000 0.803 7 T N 2.218 116.783 114.554 0.019 0.000 4.320 7 T HA 0.261 4.611 4.350 -0.000 0.000 0.221 7 T C -0.885 173.356 174.700 -0.765 0.000 0.896 7 T CA 0.531 62.441 62.100 -0.315 0.000 0.928 7 T CB -1.653 67.017 68.868 -0.329 0.000 1.369 7 T HN -0.109 nan 8.240 nan 0.000 0.836 8 F N 0.796 120.733 119.950 -0.023 0.000 2.601 8 F HA 0.514 5.041 4.527 -0.000 0.000 0.309 8 F C -0.079 175.824 175.800 0.171 0.000 1.089 8 F CA -2.474 55.508 58.000 -0.029 0.000 0.940 8 F CB 1.312 40.079 39.000 -0.389 0.000 1.273 8 F HN 0.271 nan 8.300 nan 0.000 0.450 9 F N 0.642 120.762 119.950 0.283 0.000 2.471 9 F HA 0.561 5.088 4.527 -0.000 0.000 0.353 9 F C -0.056 175.944 175.800 0.334 0.000 1.113 9 F CA -0.225 57.919 58.000 0.241 0.000 1.262 9 F CB 0.658 39.745 39.000 0.145 0.000 1.146 9 F HN 0.277 nan 8.300 nan 0.000 0.578 10 S N 6.892 122.659 115.700 0.113 0.000 2.434 10 S HA 0.252 4.722 4.470 -0.000 0.000 0.318 10 S C -1.726 172.807 174.600 -0.112 0.000 1.062 10 S CA -0.865 57.270 58.200 -0.108 0.000 1.116 10 S CB 1.084 64.263 63.200 -0.035 0.000 0.977 10 S HN 0.576 nan 8.310 nan 0.000 0.480 11 P HA -0.097 nan 4.420 nan 0.000 0.216 11 P C 0.492 177.815 177.300 0.039 0.000 1.150 11 P CA 1.170 64.250 63.100 -0.033 0.000 0.843 11 P CB 0.145 31.762 31.700 -0.139 0.000 0.787 12 N N -1.919 116.750 118.700 -0.053 0.000 2.328 12 N HA 0.103 4.843 4.740 -0.000 0.000 0.247 12 N C -0.157 175.334 175.510 -0.032 0.000 1.165 12 N CA 0.106 53.137 53.050 -0.033 0.000 0.873 12 N CB 0.254 38.705 38.487 -0.060 0.000 1.125 12 N HN -0.103 nan 8.380 nan 0.000 0.513 13 S N -0.896 114.798 115.700 -0.010 0.000 3.257 13 S HA -0.196 4.274 4.470 -0.000 0.000 0.300 13 S C 1.401 175.983 174.600 -0.030 0.000 1.275 13 S CA 1.849 60.052 58.200 0.006 0.000 1.023 13 S CB -1.669 61.546 63.200 0.025 0.000 1.180 13 S HN 0.718 nan 8.310 nan 0.000 0.660 14 T N -3.197 111.302 114.554 -0.092 0.000 2.969 14 T HA 0.327 4.677 4.350 -0.000 0.000 0.258 14 T C 1.085 175.659 174.700 -0.210 0.000 0.962 14 T CA 0.435 62.467 62.100 -0.112 0.000 0.903 14 T CB 0.174 68.985 68.868 -0.095 0.000 1.177 14 T HN 0.187 nan 8.240 nan 0.000 0.511 15 E N 1.683 121.656 120.200 -0.378 0.000 2.038 15 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 15 E C -0.323 175.766 176.600 -0.851 0.000 1.000 15 E CA 1.341 57.276 56.400 -0.774 0.000 0.803 15 E CB -0.235 28.723 29.700 -1.237 0.000 0.750 15 E HN 0.648 nan 8.360 nan 0.000 0.448 16 F N 0.903 120.805 119.950 -0.080 0.000 2.449 16 F HA 0.316 4.843 4.527 -0.000 0.000 0.329 16 F C -2.196 173.601 175.800 -0.006 0.000 1.245 16 F CA -3.013 54.930 58.000 -0.095 0.000 1.193 16 F CB 0.381 39.327 39.000 -0.090 0.000 1.425 16 F HN -0.165 nan 8.300 nan 0.000 0.544 17 P HA 0.099 nan 4.420 nan 0.000 0.271 17 P C -0.378 177.093 177.300 0.286 0.000 1.216 17 P CA -0.036 63.158 63.100 0.157 0.000 0.771 17 P CB 2.189 33.949 31.700 0.100 0.000 0.864 18 V N 2.932 123.003 119.914 0.263 0.000 2.350 18 V HA 0.652 4.772 4.120 -0.000 0.000 0.276 18 V C 0.325 176.504 176.094 0.141 0.000 1.028 18 V CA -0.194 62.286 62.300 0.299 0.000 0.860 18 V CB 0.525 32.502 31.823 0.257 0.000 0.990 18 V HN 0.693 nan 8.190 nan 0.000 0.453 19 G N 4.444 113.305 108.800 0.103 0.000 2.572 19 G HA2 0.358 4.318 3.960 -0.000 0.000 0.261 19 G HA3 0.358 4.318 3.960 -0.000 0.000 0.261 19 G C 0.959 175.836 174.900 -0.039 0.000 1.197 19 G CA 0.109 45.228 45.100 0.032 0.000 0.870 19 G HN 1.355 nan 8.290 nan 0.000 0.548 20 S N 0.679 116.375 115.700 -0.007 0.000 2.399 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 20 S C 1.985 176.561 174.600 -0.040 0.000 1.022 20 S CA 1.355 59.552 58.200 -0.005 0.000 0.983 20 S CB -0.327 62.896 63.200 0.038 0.000 0.803 20 S HN 0.769 nan 8.310 nan 0.000 0.480 21 N N 2.863 121.535 118.700 -0.047 0.000 2.270 21 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 21 N C 1.027 176.447 175.510 -0.150 0.000 1.016 21 N CA 1.474 54.492 53.050 -0.054 0.000 0.870 21 N CB -1.046 37.428 38.487 -0.020 0.000 0.979 21 N HN 0.606 nan 8.380 nan 0.000 0.431 22 N N 0.775 119.312 118.700 -0.272 0.000 2.171 22 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 22 N C 0.926 176.162 175.510 -0.456 0.000 1.021 22 N CA 1.234 53.979 53.050 -0.509 0.000 0.854 22 N CB -0.068 37.818 38.487 -1.002 0.000 0.994 22 N HN 0.148 nan 8.380 nan 0.000 0.426 23 D N 0.057 120.211 120.400 -0.411 0.000 2.144 23 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 23 D C 2.133 178.008 176.300 -0.708 0.000 0.978 23 D CA 0.855 54.472 54.000 -0.639 0.000 0.833 23 D CB -0.688 39.790 40.800 -0.535 0.000 0.961 23 D HN 0.303 nan 8.370 nan 0.000 0.470 24 G N 1.084 109.712 108.800 -0.286 0.000 2.491 24 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 24 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 24 G C 1.610 176.453 174.900 -0.094 0.000 1.180 24 G CA 1.002 46.059 45.100 -0.072 0.000 0.774 24 G HN 0.278 nan 8.290 nan 0.000 0.562 25 K N -0.263 120.060 120.400 -0.130 0.000 2.057 25 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 25 K C 2.433 178.956 176.600 -0.128 0.000 1.049 25 K CA 1.159 57.381 56.287 -0.110 0.000 0.931 25 K CB -0.348 32.097 32.500 -0.092 0.000 0.714 25 K HN 0.303 nan 8.250 nan 0.000 0.440 26 L N 0.453 121.544 121.223 -0.219 0.000 2.012 26 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 26 L C 2.062 178.905 176.870 -0.045 0.000 1.073 26 L CA 1.787 56.517 54.840 -0.183 0.000 0.748 26 L CB -0.612 41.266 42.059 -0.301 0.000 0.891 26 L HN 0.104 nan 8.230 nan 0.000 0.431 27 Y N -0.392 119.877 120.300 -0.051 0.000 2.181 27 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 27 Y C 2.600 178.467 175.900 -0.055 0.000 1.146 27 Y CA 1.510 59.584 58.100 -0.043 0.000 1.164 27 Y CB -1.057 37.387 38.460 -0.027 0.000 0.982 27 Y HN 0.224 nan 8.280 nan 0.000 0.515 28 M N -1.076 118.569 119.600 0.074 0.000 2.108 28 M HA -0.285 4.195 4.480 -0.000 0.000 0.261 28 M C 2.170 178.452 176.300 -0.030 0.000 1.066 28 M CA 1.879 57.160 55.300 -0.031 0.000 1.107 28 M CB -0.474 32.038 32.600 -0.148 0.000 1.356 28 M HN 0.265 nan 8.290 nan 0.000 0.406 29 M N -0.260 119.328 119.600 -0.021 0.000 2.175 29 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 29 M C 2.056 178.357 176.300 0.003 0.000 1.063 29 M CA 1.378 56.669 55.300 -0.015 0.000 1.119 29 M CB -0.357 32.232 32.600 -0.018 0.000 1.377 29 M HN 0.259 nan 8.290 nan 0.000 0.415 30 L N -1.062 120.178 121.223 0.028 0.000 2.046 30 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 30 L C 2.560 179.437 176.870 0.013 0.000 1.077 30 L CA 1.393 56.251 54.840 0.031 0.000 0.747 30 L CB -0.808 41.291 42.059 0.066 0.000 0.896 30 L HN 0.302 nan 8.230 nan 0.000 0.432 31 T N -1.113 113.447 114.554 0.010 0.000 3.067 31 T HA 0.116 4.466 4.350 -0.000 0.000 0.257 31 T C 1.066 175.757 174.700 -0.015 0.000 1.105 31 T CA 0.735 62.831 62.100 -0.007 0.000 1.104 31 T CB -0.151 68.708 68.868 -0.014 0.000 0.925 31 T HN 0.607 nan 8.240 nan 0.000 0.498 32 G N 2.674 111.464 108.800 -0.017 0.000 2.326 32 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.286 32 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.286 32 G C -0.113 174.769 174.900 -0.031 0.000 1.096 32 G CA 0.493 45.580 45.100 -0.022 0.000 1.003 32 G HN 0.776 nan 8.290 nan 0.000 0.503 33 M N -0.828 118.744 119.600 -0.048 0.000 2.528 33 M HA 0.814 5.294 4.480 -0.000 0.000 0.321 33 M C -0.216 176.018 176.300 -0.111 0.000 1.153 33 M CA -0.902 54.361 55.300 -0.062 0.000 0.951 33 M CB 1.922 34.487 32.600 -0.058 0.000 1.705 33 M HN 0.135 nan 8.290 nan 0.000 0.451 34 D N 1.215 121.558 120.400 -0.096 0.000 2.588 34 D HA 0.232 4.872 4.640 -0.000 0.000 0.268 34 D C -0.031 176.174 176.300 -0.159 0.000 1.176 34 D CA -0.307 53.613 54.000 -0.132 0.000 1.080 34 D CB 0.147 40.940 40.800 -0.013 0.000 1.186 34 D HN 0.687 nan 8.370 nan 0.000 0.619 35 Y N -1.108 119.213 120.300 0.035 0.000 2.578 35 Y HA 0.190 4.740 4.550 -0.000 0.000 0.297 35 Y C 1.623 177.552 175.900 0.050 0.000 1.176 35 Y CA 0.266 58.392 58.100 0.043 0.000 1.315 35 Y CB 0.068 38.551 38.460 0.038 0.000 1.031 35 Y HN 0.084 nan 8.280 nan 0.000 0.524 36 R N -1.080 119.508 120.500 0.147 0.000 2.427 36 R HA 0.170 4.510 4.340 -0.000 0.000 0.262 36 R C 0.453 176.801 176.300 0.081 0.000 0.943 36 R CA 0.203 56.371 56.100 0.112 0.000 1.081 36 R CB 0.563 30.917 30.300 0.090 0.000 1.166 36 R HN 0.017 nan 8.270 nan 0.000 0.534 37 T N 0.013 114.606 114.554 0.065 0.000 2.804 37 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 37 T C -1.439 173.286 174.700 0.041 0.000 1.099 37 T CA -0.714 61.413 62.100 0.046 0.000 1.011 37 T CB 1.360 70.241 68.868 0.020 0.000 1.291 37 T HN 0.080 nan 8.240 nan 0.000 0.523 38 I N -0.672 119.911 120.570 0.021 0.000 3.279 38 I HA 0.756 4.926 4.170 -0.000 0.000 0.315 38 I C -1.532 174.557 176.117 -0.046 0.000 1.187 38 I CA -1.302 59.991 61.300 -0.012 0.000 0.953 38 I CB 1.884 39.875 38.000 -0.015 0.000 1.279 38 I HN 0.517 nan 8.210 nan 0.000 0.465 39 R N 2.525 122.971 120.500 -0.090 0.000 2.534 39 R HA 0.622 4.962 4.340 -0.000 0.000 0.301 39 R C -0.762 175.432 176.300 -0.177 0.000 0.961 39 R CA -0.635 55.402 56.100 -0.105 0.000 0.871 39 R CB 1.914 32.166 30.300 -0.080 0.000 1.170 39 R HN 0.733 nan 8.270 nan 0.000 0.446 40 R N 2.298 122.689 120.500 -0.181 0.000 2.584 40 R HA 0.407 4.747 4.340 -0.000 0.000 0.276 40 R C -1.533 174.605 176.300 -0.270 0.000 1.046 40 R CA -0.699 55.251 56.100 -0.250 0.000 0.906 40 R CB 1.896 32.077 30.300 -0.199 0.000 1.215 40 R HN 0.486 nan 8.270 nan 0.000 0.449 41 K N 2.345 122.518 120.400 -0.378 0.000 2.565 41 K HA 0.306 4.626 4.320 -0.000 0.000 0.249 41 K C -1.681 174.540 176.600 -0.631 0.000 0.958 41 K CA -0.477 55.456 56.287 -0.591 0.000 0.806 41 K CB 1.340 33.250 32.500 -0.983 0.000 1.194 41 K HN 0.401 nan 8.250 nan 0.000 0.434 42 D N 4.652 124.806 120.400 -0.411 0.000 2.393 42 D HA 0.100 4.740 4.640 -0.000 0.000 0.232 42 D C 0.260 176.410 176.300 -0.250 0.000 1.192 42 D CA -0.088 53.782 54.000 -0.216 0.000 0.882 42 D CB 0.209 40.977 40.800 -0.054 0.000 1.038 42 D HN 0.595 nan 8.370 nan 0.000 0.499 43 W N 1.838 123.148 121.300 0.016 0.000 2.402 43 W HA -0.115 4.545 4.660 0.000 0.000 0.286 43 W C 1.115 177.645 176.519 0.017 0.000 1.221 43 W CA 0.164 57.517 57.345 0.013 0.000 1.257 43 W CB 0.041 29.509 29.460 0.012 0.000 1.120 43 W HN 0.219 nan 8.180 nan 0.000 0.551 44 S N -1.251 114.572 115.700 0.205 0.000 2.570 44 S HA 0.571 5.041 4.470 -0.000 0.000 0.286 44 S C -0.336 174.312 174.600 0.080 0.000 1.099 44 S CA -1.057 57.217 58.200 0.123 0.000 0.913 44 S CB 1.767 65.037 63.200 0.117 0.000 1.085 44 S HN -0.123 nan 8.310 nan 0.000 0.480 45 S N 3.223 118.952 115.700 0.048 0.000 2.533 45 S HA 0.321 4.791 4.470 -0.000 0.000 0.282 45 S C -2.301 172.307 174.600 0.013 0.000 1.304 45 S CA -0.425 57.790 58.200 0.024 0.000 1.063 45 S CB -0.241 62.963 63.200 0.007 0.000 0.881 45 S HN 0.592 nan 8.310 nan 0.000 0.493 46 P HA 0.215 nan 4.420 nan 0.000 0.269 46 P C -0.970 176.265 177.300 -0.109 0.000 1.209 46 P CA -0.175 62.863 63.100 -0.105 0.000 0.776 46 P CB 0.369 31.916 31.700 -0.255 0.000 0.876 47 L N 3.079 124.230 121.223 -0.120 0.000 2.313 47 L HA 0.411 4.751 4.340 -0.000 0.000 0.283 47 L C 0.200 177.008 176.870 -0.104 0.000 1.013 47 L CA -0.705 54.084 54.840 -0.085 0.000 0.816 47 L CB 1.129 43.159 42.059 -0.048 0.000 1.236 47 L HN 0.257 nan 8.230 nan 0.000 0.419 48 N N 2.055 120.704 118.700 -0.084 0.000 2.426 48 N HA 0.418 5.158 4.740 -0.000 0.000 0.275 48 N C -0.522 174.957 175.510 -0.052 0.000 1.019 48 N CA -0.324 52.679 53.050 -0.077 0.000 0.941 48 N CB 1.876 40.320 38.487 -0.072 0.000 1.123 48 N HN 0.590 nan 8.380 nan 0.000 0.486 49 T N -1.117 113.410 114.554 -0.045 0.000 2.949 49 T HA 0.698 5.048 4.350 -0.000 0.000 0.300 49 T C 0.430 175.115 174.700 -0.025 0.000 0.988 49 T CA -0.287 61.795 62.100 -0.030 0.000 0.993 49 T CB 1.580 70.434 68.868 -0.023 0.000 0.984 49 T HN 0.687 nan 8.240 nan 0.000 0.442 50 A N 3.511 126.318 122.820 -0.022 0.000 5.584 50 A HA -0.179 4.141 4.320 -0.000 0.000 0.303 50 A C 0.567 178.138 177.584 -0.022 0.000 1.923 50 A CA 1.003 53.029 52.037 -0.018 0.000 0.717 50 A CB -1.647 17.345 19.000 -0.012 0.000 1.281 50 A HN 1.189 nan 8.150 nan 0.000 0.379 51 L N 1.665 122.878 121.223 -0.017 0.000 2.796 51 L HA 0.307 4.647 4.340 -0.000 0.000 0.235 51 L C 0.009 176.869 176.870 -0.016 0.000 1.344 51 L CA -0.079 54.751 54.840 -0.017 0.000 1.245 51 L CB -0.968 41.085 42.059 -0.010 0.000 1.556 51 L HN 0.488 nan 8.230 nan 0.000 0.423 52 N N 0.182 118.866 118.700 -0.026 0.000 2.331 52 N HA 0.362 5.102 4.740 -0.000 0.000 0.280 52 N C -1.550 173.923 175.510 -0.062 0.000 1.155 52 N CA -0.400 52.633 53.050 -0.028 0.000 0.822 52 N CB 3.515 41.992 38.487 -0.018 0.000 1.619 52 N HN -0.127 nan 8.380 nan 0.000 0.476 53 V N 1.324 121.187 119.914 -0.086 0.000 2.444 53 V HA 0.318 4.438 4.120 -0.000 0.000 0.294 53 V C -0.693 175.262 176.094 -0.232 0.000 1.022 53 V CA -0.441 61.737 62.300 -0.202 0.000 0.850 53 V CB 1.595 33.240 31.823 -0.296 0.000 0.992 53 V HN 0.690 nan 8.190 nan 0.000 0.426 54 Q N 5.688 125.349 119.800 -0.232 0.000 2.372 54 Q HA 0.400 4.740 4.340 -0.000 0.000 0.259 54 Q C -1.745 174.131 176.000 -0.207 0.000 0.993 54 Q CA -0.634 55.089 55.803 -0.134 0.000 0.854 54 Q CB 1.040 29.749 28.738 -0.047 0.000 1.231 54 Q HN 0.794 nan 8.270 nan 0.000 0.462 55 Y N 3.027 123.371 120.300 0.073 0.000 2.539 55 Y HA 0.026 4.576 4.550 -0.000 0.000 0.352 55 Y C 1.704 177.645 175.900 0.068 0.000 1.004 55 Y CA 0.212 58.360 58.100 0.080 0.000 1.278 55 Y CB 0.950 39.477 38.460 0.111 0.000 1.136 55 Y HN 0.756 nan 8.280 nan 0.000 0.528 56 T N -1.447 113.196 114.554 0.149 0.000 2.770 56 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 56 T C 0.626 175.411 174.700 0.140 0.000 1.039 56 T CA 1.100 63.269 62.100 0.114 0.000 1.142 56 T CB 0.009 68.922 68.868 0.075 0.000 0.868 56 T HN 0.421 nan 8.240 nan 0.000 0.435 57 N N 0.842 119.648 118.700 0.176 0.000 2.827 57 N HA 0.251 4.991 4.740 -0.000 0.000 0.240 57 N C -2.039 173.631 175.510 0.266 0.000 1.352 57 N CA -0.226 52.952 53.050 0.214 0.000 0.760 57 N CB 1.270 39.887 38.487 0.216 0.000 1.426 57 N HN 0.199 nan 8.380 nan 0.000 0.561 58 T N 1.077 115.741 114.554 0.184 0.000 2.812 58 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 58 T C -0.408 174.262 174.700 -0.048 0.000 0.990 58 T CA -0.308 61.818 62.100 0.043 0.000 0.960 58 T CB 1.130 70.001 68.868 0.005 0.000 0.948 58 T HN 0.202 nan 8.240 nan 0.000 0.438 59 S N 2.844 118.503 115.700 -0.069 0.000 2.541 59 S HA 0.697 5.167 4.470 -0.000 0.000 0.283 59 S C -0.315 173.987 174.600 -0.497 0.000 1.196 59 S CA -0.659 57.407 58.200 -0.224 0.000 1.062 59 S CB 0.481 63.816 63.200 0.225 0.000 1.009 59 S HN 0.518 nan 8.310 nan 0.000 0.502 60 I N 2.581 122.616 120.570 -0.893 0.000 2.647 60 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 60 I C -1.103 174.461 176.117 -0.921 0.000 1.078 60 I CA -0.608 60.116 61.300 -0.960 0.000 1.048 60 I CB 1.927 39.177 38.000 -1.251 0.000 1.239 60 I HN 0.449 nan 8.210 nan 0.000 0.421 61 I N 4.897 125.199 120.570 -0.446 0.000 2.382 61 I HA 0.631 4.801 4.170 -0.000 0.000 0.286 61 I C -0.244 175.820 176.117 -0.089 0.000 1.002 61 I CA -0.361 60.828 61.300 -0.185 0.000 1.135 61 I CB 1.700 39.677 38.000 -0.038 0.000 1.288 61 I HN 0.594 nan 8.210 nan 0.000 0.448 62 A N 4.233 127.089 122.820 0.061 0.000 2.353 62 A HA 0.684 5.004 4.320 -0.000 0.000 0.299 62 A C 0.597 178.298 177.584 0.195 0.000 1.089 62 A CA -0.114 52.015 52.037 0.154 0.000 0.736 62 A CB 1.249 20.413 19.000 0.274 0.000 1.195 62 A HN 1.093 nan 8.150 nan 0.000 0.447 63 G N 1.266 110.159 108.800 0.154 0.000 2.283 63 G HA2 0.137 4.097 3.960 -0.000 0.000 0.280 63 G HA3 0.137 4.097 3.960 -0.000 0.000 0.280 63 G C 1.622 176.591 174.900 0.115 0.000 1.029 63 G CA 1.293 46.500 45.100 0.178 0.000 0.840 63 G HN 2.831 nan 8.290 nan 0.000 0.505 64 G N -1.745 107.102 108.800 0.079 0.000 2.168 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 64 G C 0.484 175.535 174.900 0.251 0.000 0.977 64 G CA 0.904 46.095 45.100 0.152 0.000 0.659 64 G HN 1.041 nan 8.290 nan 0.000 0.533 65 R N -0.398 120.241 120.500 0.232 0.000 2.229 65 R HA 0.475 4.815 4.340 -0.000 0.000 0.328 65 R C -0.527 175.955 176.300 0.302 0.000 1.009 65 R CA -1.048 55.221 56.100 0.283 0.000 0.864 65 R CB 0.806 31.265 30.300 0.265 0.000 1.085 65 R HN 0.327 nan 8.270 nan 0.000 0.453 66 Y N 4.719 125.114 120.300 0.157 0.000 2.313 66 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 66 Y C -0.785 175.210 175.900 0.158 0.000 1.071 66 Y CA -0.693 57.425 58.100 0.030 0.000 1.169 66 Y CB 0.606 39.052 38.460 -0.023 0.000 1.192 66 Y HN 0.563 nan 8.280 nan 0.000 0.487 67 F N 1.641 121.211 119.950 -0.634 0.000 2.686 67 F HA 0.690 5.217 4.527 -0.000 0.000 0.311 67 F C -1.726 173.706 175.800 -0.614 0.000 1.128 67 F CA -1.330 56.391 58.000 -0.465 0.000 0.946 67 F CB 1.440 40.315 39.000 -0.208 0.000 1.336 67 F HN 0.357 nan 8.300 nan 0.000 0.457 68 E N 1.913 122.032 120.200 -0.135 0.000 2.222 68 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 68 E C -1.509 175.118 176.600 0.045 0.000 0.884 68 E CA -0.888 55.446 56.400 -0.110 0.000 0.764 68 E CB 2.899 32.585 29.700 -0.024 0.000 1.169 68 E HN 0.578 nan 8.360 nan 0.000 0.413 69 L N 4.273 125.514 121.223 0.030 0.000 2.264 69 L HA 0.396 4.736 4.340 -0.000 0.000 0.287 69 L C -0.726 176.215 176.870 0.119 0.000 1.039 69 L CA -0.413 54.479 54.840 0.088 0.000 0.829 69 L CB 0.151 42.243 42.059 0.055 0.000 1.211 69 L HN 0.365 nan 8.230 nan 0.000 0.427 70 L N 4.290 125.579 121.223 0.109 0.000 2.324 70 L HA 0.363 4.703 4.340 -0.000 0.000 0.274 70 L C 0.003 176.931 176.870 0.097 0.000 1.012 70 L CA -0.572 54.328 54.840 0.100 0.000 0.859 70 L CB 0.870 42.973 42.059 0.074 0.000 1.224 70 L HN 0.663 nan 8.230 nan 0.000 0.429 71 N N 1.692 120.456 118.700 0.107 0.000 2.696 71 N HA -0.226 4.514 4.740 -0.000 0.000 0.256 71 N C -0.378 175.194 175.510 0.103 0.000 1.031 71 N CA 0.428 53.533 53.050 0.091 0.000 0.730 71 N CB -0.504 38.020 38.487 0.062 0.000 0.894 71 N HN 0.561 nan 8.380 nan 0.000 0.544 72 E N 0.855 121.148 120.200 0.155 0.000 2.092 72 E HA 0.301 4.651 4.350 -0.000 0.000 0.271 72 E C -0.851 175.873 176.600 0.208 0.000 0.919 72 E CA -0.382 56.122 56.400 0.174 0.000 0.760 72 E CB 0.912 30.729 29.700 0.195 0.000 1.106 72 E HN 0.152 nan 8.360 nan 0.000 0.408 73 T N 3.547 118.181 114.554 0.134 0.000 2.837 73 T HA 0.434 4.784 4.350 -0.000 0.000 0.285 73 T C -0.560 174.214 174.700 0.124 0.000 0.984 73 T CA -0.599 61.562 62.100 0.102 0.000 1.049 73 T CB 1.018 69.916 68.868 0.051 0.000 0.947 73 T HN 0.237 nan 8.240 nan 0.000 0.472 74 V N 2.709 122.698 119.914 0.125 0.000 2.384 74 V HA 0.639 4.759 4.120 -0.000 0.000 0.287 74 V C 0.424 176.554 176.094 0.062 0.000 1.020 74 V CA -1.209 61.165 62.300 0.123 0.000 0.850 74 V CB 1.182 33.124 31.823 0.199 0.000 0.987 74 V HN 1.094 nan 8.190 nan 0.000 0.436 75 A N 6.430 129.281 122.820 0.050 0.000 2.401 75 A HA 0.754 5.074 4.320 -0.000 0.000 0.259 75 A C -0.386 177.214 177.584 0.027 0.000 1.103 75 A CA -0.168 51.886 52.037 0.029 0.000 0.789 75 A CB 0.161 19.177 19.000 0.027 0.000 1.035 75 A HN 0.816 nan 8.150 nan 0.000 0.491 76 L N 1.561 122.791 121.223 0.012 0.000 2.330 76 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 76 L C 0.467 177.340 176.870 0.005 0.000 1.013 76 L CA -0.820 54.023 54.840 0.005 0.000 0.816 76 L CB 1.543 43.594 42.059 -0.013 0.000 1.287 76 L HN 0.770 nan 8.230 nan 0.000 0.435 77 K N 0.673 121.078 120.400 0.007 0.000 2.249 77 K HA 0.409 4.729 4.320 -0.000 0.000 0.280 77 K C 0.084 176.684 176.600 -0.001 0.000 1.033 77 K CA -0.380 55.913 56.287 0.008 0.000 0.946 77 K CB 1.232 33.743 32.500 0.018 0.000 1.005 77 K HN 0.773 nan 8.250 nan 0.000 0.469 78 G N 2.466 111.265 108.800 -0.001 0.000 2.527 78 G HA2 0.059 4.019 3.960 -0.000 0.000 0.248 78 G HA3 0.059 4.019 3.960 -0.000 0.000 0.248 78 G C -0.555 174.343 174.900 -0.004 0.000 1.231 78 G CA -0.293 44.804 45.100 -0.005 0.000 0.838 78 G HN 0.952 nan 8.290 nan 0.000 0.570 79 D N -1.066 119.328 120.400 -0.009 0.000 2.686 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 79 D C 0.289 176.586 176.300 -0.005 0.000 1.160 79 D CA 1.739 55.734 54.000 -0.008 0.000 0.645 79 D CB -0.806 39.992 40.800 -0.003 0.000 1.039 79 D HN 0.367 nan 8.370 nan 0.000 0.423 80 S N -1.382 114.311 115.700 -0.012 0.000 2.607 80 S HA 0.566 5.036 4.470 -0.000 0.000 0.273 80 S C -0.746 173.833 174.600 -0.035 0.000 1.148 80 S CA -0.672 57.523 58.200 -0.007 0.000 0.833 80 S CB 2.189 65.394 63.200 0.007 0.000 1.130 80 S HN -0.057 nan 8.310 nan 0.000 0.470 81 V N 3.760 123.651 119.914 -0.038 0.000 2.348 81 V HA 0.392 4.512 4.120 -0.000 0.000 0.270 81 V C -0.555 175.436 176.094 -0.171 0.000 1.037 81 V CA -0.665 61.550 62.300 -0.142 0.000 0.872 81 V CB 0.453 32.191 31.823 -0.143 0.000 1.002 81 V HN 0.762 nan 8.190 nan 0.000 0.464 82 N N 4.159 122.730 118.700 -0.216 0.000 2.422 82 N HA 0.451 5.191 4.740 -0.000 0.000 0.266 82 N C -1.181 174.165 175.510 -0.273 0.000 1.007 82 N CA -0.435 52.538 53.050 -0.128 0.000 0.941 82 N CB 0.894 39.342 38.487 -0.065 0.000 1.115 82 N HN 0.569 nan 8.380 nan 0.000 0.492 83 Y N 2.468 122.757 120.300 -0.019 0.000 2.454 83 Y HA 0.291 4.841 4.550 -0.000 0.000 0.345 83 Y C 0.068 175.890 175.900 -0.129 0.000 0.970 83 Y CA -0.867 57.176 58.100 -0.095 0.000 1.204 83 Y CB 0.482 38.927 38.460 -0.026 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.631 125.069 120.570 -0.220 0.000 2.396 84 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 84 I C -0.046 175.796 176.117 -0.459 0.000 1.056 84 I CA -0.564 60.551 61.300 -0.307 0.000 1.365 84 I CB -0.254 37.457 38.000 -0.482 0.000 1.407 84 I HN 0.596 nan 8.210 nan 0.000 0.509 85 H N 3.557 122.595 119.070 -0.054 0.000 2.529 85 H HA 0.708 5.264 4.556 -0.000 0.000 0.348 85 H C -0.075 175.423 175.328 0.283 0.000 1.152 85 H CA -0.616 55.501 56.048 0.114 0.000 1.202 85 H CB 1.830 31.646 29.762 0.091 0.000 1.562 85 H HN 0.729 nan 8.280 nan 0.000 0.515 86 A N 2.926 126.046 122.820 0.500 0.000 2.260 86 A HA 0.399 4.719 4.320 -0.000 0.000 0.314 86 A C -0.609 177.097 177.584 0.203 0.000 1.257 86 A CA -0.841 51.401 52.037 0.341 0.000 0.871 86 A CB 0.184 19.407 19.000 0.372 0.000 1.166 86 A HN 0.761 nan 8.150 nan 0.000 0.522 87 N N 2.365 121.111 118.700 0.077 0.000 2.372 87 N HA 0.474 5.214 4.740 -0.000 0.000 0.285 87 N C -1.287 174.194 175.510 -0.048 0.000 1.008 87 N CA -0.154 52.914 53.050 0.030 0.000 0.880 87 N CB 1.973 40.470 38.487 0.016 0.000 1.239 87 N HN 0.550 nan 8.380 nan 0.000 0.484 88 I N 1.131 121.684 120.570 -0.029 0.000 2.382 88 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 88 I C -0.453 175.643 176.117 -0.035 0.000 1.002 88 I CA -0.555 60.712 61.300 -0.056 0.000 1.135 88 I CB 1.414 39.399 38.000 -0.025 0.000 1.288 88 I HN 0.266 nan 8.210 nan 0.000 0.448 89 D N 7.029 127.402 120.400 -0.045 0.000 2.454 89 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 89 D C 0.672 176.954 176.300 -0.029 0.000 1.129 89 D CA -0.400 53.581 54.000 -0.033 0.000 0.877 89 D CB 1.423 42.204 40.800 -0.032 0.000 1.082 89 D HN 0.421 nan 8.370 nan 0.000 0.537 90 L N 2.275 123.486 121.223 -0.020 0.000 2.362 90 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 90 L C 2.302 179.166 176.870 -0.010 0.000 1.134 90 L CA 1.293 56.126 54.840 -0.012 0.000 0.807 90 L CB -0.493 41.565 42.059 -0.003 0.000 0.927 90 L HN 0.461 nan 8.230 nan 0.000 0.447 91 T N -4.147 110.399 114.554 -0.013 0.000 3.023 91 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 91 T C 1.245 175.938 174.700 -0.011 0.000 1.093 91 T CA 0.299 62.393 62.100 -0.010 0.000 1.129 91 T CB -0.074 68.787 68.868 -0.011 0.000 0.899 91 T HN 0.127 nan 8.240 nan 0.000 0.491 92 Q N 2.995 122.786 119.800 -0.016 0.000 3.026 92 Q HA 0.171 4.511 4.340 -0.000 0.000 0.258 92 Q C 1.583 177.574 176.000 -0.015 0.000 1.388 92 Q CA 0.301 56.094 55.803 -0.017 0.000 1.000 92 Q CB 0.097 28.821 28.738 -0.024 0.000 1.634 92 Q HN 0.800 nan 8.270 nan 0.000 0.571 93 T N -2.528 112.021 114.554 -0.008 0.000 2.737 93 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 93 T C 1.713 176.411 174.700 -0.003 0.000 1.040 93 T CA 1.373 63.470 62.100 -0.004 0.000 1.142 93 T CB 0.091 68.960 68.868 0.001 0.000 0.861 93 T HN 0.379 nan 8.240 nan 0.000 0.456 94 A N 2.279 125.097 122.820 -0.005 0.000 1.929 94 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 94 A C 1.199 178.777 177.584 -0.009 0.000 1.176 94 A CA 0.960 52.995 52.037 -0.003 0.000 0.628 94 A CB -0.321 18.678 19.000 -0.002 0.000 0.816 94 A HN 0.628 nan 8.150 nan 0.000 0.444 95 N N -0.768 117.921 118.700 -0.019 0.000 2.752 95 N HA 0.259 4.999 4.740 -0.000 0.000 0.260 95 N C -2.440 173.038 175.510 -0.053 0.000 1.562 95 N CA -0.971 52.059 53.050 -0.033 0.000 0.788 95 N CB 1.684 40.156 38.487 -0.026 0.000 1.192 95 N HN 0.161 nan 8.380 nan 0.000 0.503 96 P HA -0.033 nan 4.420 nan 0.000 0.229 96 P C -0.149 177.073 177.300 -0.130 0.000 1.160 96 P CA 0.683 63.738 63.100 -0.075 0.000 0.777 96 P CB 0.655 32.322 31.700 -0.056 0.000 0.814 97 V N 0.706 120.502 119.914 -0.198 0.000 2.513 97 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 97 V C 0.320 176.284 176.094 -0.215 0.000 1.035 97 V CA -0.403 61.701 62.300 -0.326 0.000 0.889 97 V CB 1.621 33.005 31.823 -0.731 0.000 0.988 97 V HN 0.201 nan 8.190 nan 0.000 0.440 98 S N 4.738 120.343 115.700 -0.159 0.000 2.588 98 S HA 0.825 5.295 4.470 -0.000 0.000 0.275 98 S C -1.258 173.343 174.600 0.001 0.000 1.130 98 S CA -0.910 57.253 58.200 -0.061 0.000 0.855 98 S CB 1.731 64.914 63.200 -0.029 0.000 1.116 98 S HN 0.460 nan 8.310 nan 0.000 0.472 99 L N 2.132 123.393 121.223 0.063 0.000 2.334 99 L HA 0.821 5.161 4.340 -0.000 0.000 0.273 99 L C -0.091 176.854 176.870 0.125 0.000 1.013 99 L CA -0.669 54.258 54.840 0.145 0.000 0.816 99 L CB 2.122 44.300 42.059 0.197 0.000 1.278 99 L HN 1.019 nan 8.230 nan 0.000 0.431 100 S N 0.753 116.545 115.700 0.152 0.000 2.569 100 S HA 0.852 5.322 4.470 -0.000 0.000 0.280 100 S C -0.864 173.827 174.600 0.153 0.000 1.111 100 S CA -0.824 57.449 58.200 0.121 0.000 0.887 100 S CB 2.162 65.408 63.200 0.076 0.000 1.095 100 S HN 0.720 nan 8.310 nan 0.000 0.476 101 A N 1.692 124.583 122.820 0.118 0.000 2.273 101 A HA 0.742 5.062 4.320 -0.000 0.000 0.315 101 A C -0.228 177.435 177.584 0.131 0.000 1.256 101 A CA -0.620 51.487 52.037 0.116 0.000 0.851 101 A CB 0.383 19.424 19.000 0.069 0.000 1.172 101 A HN 0.835 nan 8.150 nan 0.000 0.508 102 E N 0.773 121.100 120.200 0.212 0.000 2.320 102 E HA 0.387 4.737 4.350 -0.000 0.000 0.264 102 E C 0.614 177.366 176.600 0.252 0.000 0.923 102 E CA -0.242 56.272 56.400 0.189 0.000 0.796 102 E CB 1.575 31.360 29.700 0.140 0.000 1.262 102 E HN 0.666 nan 8.360 nan 0.000 0.428 103 T N -1.921 112.732 114.554 0.165 0.000 3.085 103 T HA 0.254 4.604 4.350 -0.000 0.000 0.263 103 T C 0.548 175.355 174.700 0.178 0.000 1.127 103 T CA 0.379 62.583 62.100 0.175 0.000 1.103 103 T CB 0.100 69.019 68.868 0.084 0.000 0.921 103 T HN 0.423 nan 8.240 nan 0.000 0.510 104 A N 0.882 123.710 122.820 0.014 0.000 2.593 104 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 104 A C -1.041 176.195 177.584 -0.581 0.000 1.126 104 A CA -0.951 50.831 52.037 -0.425 0.000 0.695 104 A CB 0.867 19.740 19.000 -0.212 0.000 1.290 104 A HN 0.120 nan 8.150 nan 0.000 0.414 105 N N 1.442 119.620 118.700 -0.869 0.000 2.399 105 N HA 0.082 4.822 4.740 -0.000 0.000 0.259 105 N C -0.683 174.809 175.510 -0.031 0.000 1.160 105 N CA 0.018 52.855 53.050 -0.354 0.000 0.946 105 N CB 0.076 38.374 38.487 -0.315 0.000 1.156 105 N HN 0.493 nan 8.380 nan 0.000 0.489 106 N N 1.416 120.269 118.700 0.255 0.000 2.321 106 N HA 0.034 4.774 4.740 -0.000 0.000 0.242 106 N C -0.571 175.005 175.510 0.110 0.000 1.141 106 N CA -0.093 52.993 53.050 0.061 0.000 0.864 106 N CB 0.246 38.641 38.487 -0.154 0.000 1.100 106 N HN 0.302 nan 8.380 nan 0.000 0.510 107 S N 1.962 117.789 115.700 0.212 0.000 2.544 107 S HA -0.032 4.438 4.470 -0.000 0.000 0.290 107 S C 1.372 176.023 174.600 0.086 0.000 1.276 107 S CA -0.154 58.146 58.200 0.167 0.000 1.075 107 S CB 0.326 63.606 63.200 0.133 0.000 0.849 107 S HN 0.528 nan 8.310 nan 0.000 0.494 108 N N 1.669 120.412 118.700 0.072 0.000 2.197 108 N HA 0.149 4.889 4.740 -0.000 0.000 0.201 108 N C 0.976 176.504 175.510 0.031 0.000 1.148 108 N CA 0.413 53.483 53.050 0.033 0.000 0.883 108 N CB -0.326 38.164 38.487 0.004 0.000 1.012 108 N HN 0.767 nan 8.380 nan 0.000 0.507 109 G N 0.268 109.109 108.800 0.068 0.000 2.258 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.274 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.274 109 G C -0.220 174.664 174.900 -0.027 0.000 1.021 109 G CA 0.522 45.678 45.100 0.093 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.979 120.834 119.914 -0.098 0.000 2.529 110 V HA 0.139 4.259 4.120 -0.000 0.000 0.292 110 V C 0.882 176.639 176.094 -0.561 0.000 1.028 110 V CA 0.069 62.237 62.300 -0.219 0.000 1.074 110 V CB 1.422 33.168 31.823 -0.128 0.000 0.958 110 V HN 0.403 nan 8.190 nan 0.000 0.481 111 D N 5.176 125.186 120.400 -0.650 0.000 2.455 111 D HA 0.072 4.712 4.640 -0.000 0.000 0.234 111 D C 1.197 177.203 176.300 -0.489 0.000 1.224 111 D CA -0.228 53.179 54.000 -0.988 0.000 0.999 111 D CB 0.426 40.951 40.800 -0.458 0.000 1.072 111 D HN 0.608 nan 8.370 nan 0.000 0.514 112 I N 0.184 120.502 120.570 -0.420 0.000 3.001 112 I HA -0.037 4.133 4.170 -0.000 0.000 0.268 112 I C 1.065 177.173 176.117 -0.016 0.000 1.267 112 I CA 0.311 61.540 61.300 -0.118 0.000 1.472 112 I CB -0.064 37.918 38.000 -0.031 0.000 1.089 112 I HN 0.009 nan 8.210 nan 0.000 0.468 113 N N 1.405 120.133 118.700 0.047 0.000 2.424 113 N HA 0.002 4.742 4.740 -0.000 0.000 0.178 113 N C 0.984 176.518 175.510 0.039 0.000 1.060 113 N CA 0.543 53.643 53.050 0.083 0.000 0.901 113 N CB -0.071 38.513 38.487 0.162 0.000 0.979 113 N HN 0.530 nan 8.380 nan 0.000 0.451 114 N N -0.559 118.149 118.700 0.014 0.000 2.317 114 N HA 0.134 4.874 4.740 -0.000 0.000 0.199 114 N C 0.770 176.273 175.510 -0.012 0.000 1.145 114 N CA 0.298 53.353 53.050 0.008 0.000 0.882 114 N CB 1.803 40.303 38.487 0.020 0.000 1.113 114 N HN 0.101 nan 8.380 nan 0.000 0.486 115 G N -0.024 108.753 108.800 -0.038 0.000 2.870 115 G HA2 0.436 4.396 3.960 -0.000 0.000 0.299 115 G HA3 0.436 4.396 3.960 -0.000 0.000 0.299 115 G C -0.913 173.960 174.900 -0.045 0.000 1.324 115 G CA -0.278 44.799 45.100 -0.038 0.000 0.808 115 G HN 0.083 nan 8.290 nan 0.000 0.535 116 S N -1.583 114.093 115.700 -0.039 0.000 2.669 116 S HA 0.843 5.313 4.470 -0.000 0.000 0.270 116 S C 0.453 175.023 174.600 -0.050 0.000 1.225 116 S CA 0.404 58.582 58.200 -0.037 0.000 0.991 116 S CB 1.263 64.447 63.200 -0.025 0.000 0.987 116 S HN 2.606 nan 8.310 nan 0.000 0.552 117 G N -0.853 107.921 108.800 -0.044 0.000 2.392 117 G HA2 0.194 4.154 3.960 -0.000 0.000 0.677 117 G HA3 0.194 4.154 3.960 -0.000 0.000 0.677 117 G C -1.361 173.511 174.900 -0.046 0.000 1.334 117 G CA -0.543 44.529 45.100 -0.048 0.000 0.961 117 G HN 1.307 nan 8.290 nan 0.000 0.616 118 V N 0.960 120.850 119.914 -0.041 0.000 2.407 118 V HA 0.581 4.701 4.120 -0.000 0.000 0.278 118 V C 0.544 176.621 176.094 -0.028 0.000 1.037 118 V CA -0.624 61.657 62.300 -0.032 0.000 0.900 118 V CB 1.272 33.077 31.823 -0.030 0.000 0.983 118 V HN 0.984 nan 8.190 nan 0.000 0.459 119 L N 6.599 127.814 121.223 -0.013 0.000 2.290 119 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 119 L C -0.085 176.818 176.870 0.055 0.000 1.078 119 L CA 0.301 55.152 54.840 0.019 0.000 0.815 119 L CB 0.468 42.561 42.059 0.057 0.000 1.162 119 L HN 0.580 nan 8.230 nan 0.000 0.435 120 K N 4.749 125.194 120.400 0.075 0.000 2.376 120 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 120 K C -1.653 175.079 176.600 0.219 0.000 0.939 120 K CA -0.761 55.601 56.287 0.125 0.000 0.809 120 K CB 2.552 35.073 32.500 0.035 0.000 1.121 120 K HN 0.444 nan 8.250 nan 0.000 0.425 121 V N 3.534 123.629 119.914 0.303 0.000 2.612 121 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 121 V C -1.018 175.221 176.094 0.242 0.000 1.059 121 V CA -0.808 61.653 62.300 0.268 0.000 0.886 121 V CB 1.460 33.410 31.823 0.211 0.000 1.007 121 V HN 1.052 nan 8.190 nan 0.000 0.426 122 C N 7.135 126.454 119.300 0.032 0.000 2.585 122 C HA 0.535 4.995 4.460 -0.000 0.000 0.406 122 C C 1.126 176.114 174.990 -0.003 0.000 1.312 122 C CA 0.205 59.050 59.018 -0.289 0.000 1.924 122 C CB -0.542 26.939 27.740 -0.432 0.000 2.578 122 C HN 0.980 nan 8.230 nan 0.000 0.580 123 F N 1.721 121.611 119.950 -0.100 0.000 2.831 123 F HA 0.536 5.063 4.527 -0.000 0.000 0.334 123 F C -0.056 175.718 175.800 -0.044 0.000 1.071 123 F CA -0.371 57.592 58.000 -0.061 0.000 1.172 123 F CB -0.007 38.950 39.000 -0.071 0.000 1.054 123 F HN 0.348 nan 8.300 nan 0.000 0.572 124 D N 0.898 120.980 120.400 -0.530 0.000 2.756 124 D HA 0.534 5.174 4.640 -0.000 0.000 0.226 124 D C -1.180 174.946 176.300 -0.291 0.000 1.186 124 D CA -0.226 53.578 54.000 -0.328 0.000 0.845 124 D CB 3.030 43.625 40.800 -0.342 0.000 1.610 124 D HN 0.092 nan 8.370 nan 0.000 0.465 125 I N 1.692 122.132 120.570 -0.216 0.000 2.411 125 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 125 I C -0.655 175.321 176.117 -0.235 0.000 1.012 125 I CA -0.877 60.236 61.300 -0.311 0.000 1.119 125 I CB 1.882 39.683 38.000 -0.331 0.000 1.261 125 I HN -0.053 nan 8.210 nan 0.000 0.448 126 V N 4.915 124.687 119.914 -0.237 0.000 2.350 126 V HA 0.351 4.471 4.120 -0.000 0.000 0.285 126 V C 0.188 176.189 176.094 -0.156 0.000 1.014 126 V CA -0.435 61.770 62.300 -0.158 0.000 0.831 126 V CB 1.571 33.325 31.823 -0.115 0.000 1.000 126 V HN 0.691 nan 8.190 nan 0.000 0.433 127 T N 3.979 118.457 114.554 -0.126 0.000 2.845 127 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 127 T C 0.353 175.011 174.700 -0.070 0.000 0.980 127 T CA -0.335 61.705 62.100 -0.101 0.000 1.071 127 T CB 1.280 70.094 68.868 -0.090 0.000 0.941 127 T HN 0.887 nan 8.240 nan 0.000 0.487 128 T N -0.490 114.030 114.554 -0.055 0.000 2.930 128 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 128 T C 0.405 175.088 174.700 -0.029 0.000 1.052 128 T CA -0.871 61.205 62.100 -0.040 0.000 1.017 128 T CB 1.632 70.480 68.868 -0.034 0.000 1.137 128 T HN 0.559 nan 8.240 nan 0.000 0.511 129 S N 0.184 115.869 115.700 -0.024 0.000 2.623 129 S HA 0.625 5.095 4.470 -0.000 0.000 0.287 129 S C 1.654 176.246 174.600 -0.014 0.000 1.123 129 S CA -0.271 57.919 58.200 -0.018 0.000 1.016 129 S CB 0.201 63.391 63.200 -0.017 0.000 1.233 129 S HN 1.154 nan 8.310 nan 0.000 0.512 130 G N -0.314 108.480 108.800 -0.011 0.000 2.650 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.214 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.214 130 G C 1.142 176.037 174.900 -0.009 0.000 1.136 130 G CA 1.007 46.102 45.100 -0.008 0.000 0.789 130 G HN 0.935 nan 8.290 nan 0.000 0.536 131 T N -4.052 110.495 114.554 -0.011 0.000 2.978 131 T HA 0.527 4.877 4.350 -0.000 0.000 0.248 131 T C 0.956 175.647 174.700 -0.015 0.000 1.018 131 T CA 0.980 63.073 62.100 -0.011 0.000 1.026 131 T CB 1.139 70.001 68.868 -0.011 0.000 1.032 131 T HN 0.646 nan 8.240 nan 0.000 0.485 132 G N 0.600 109.388 108.800 -0.019 0.000 2.427 132 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 132 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 132 G C -1.751 173.130 174.900 -0.031 0.000 1.280 132 G CA -0.396 44.689 45.100 -0.024 0.000 0.837 132 G HN 0.243 nan 8.290 nan 0.000 0.482 133 V N 1.366 121.258 119.914 -0.038 0.000 2.508 133 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 133 V C 1.718 177.787 176.094 -0.041 0.000 1.041 133 V CA 0.936 63.209 62.300 -0.046 0.000 1.016 133 V CB 0.771 32.560 31.823 -0.057 0.000 0.984 133 V HN 1.121 nan 8.190 nan 0.000 0.478 134 T N 0.106 114.635 114.554 -0.042 0.000 3.033 134 T HA 0.170 4.520 4.350 -0.000 0.000 0.248 134 T C 0.639 175.316 174.700 -0.039 0.000 1.040 134 T CA 0.542 62.620 62.100 -0.036 0.000 1.133 134 T CB 0.295 69.144 68.868 -0.032 0.000 0.895 134 T HN 0.830 nan 8.240 nan 0.000 0.465 135 S N -0.167 115.504 115.700 -0.049 0.000 2.565 135 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 135 S C -1.335 173.227 174.600 -0.065 0.000 1.153 135 S CA -0.805 57.364 58.200 -0.051 0.000 0.835 135 S CB 1.952 65.124 63.200 -0.046 0.000 1.122 135 S HN 0.219 nan 8.310 nan 0.000 0.462 136 T N 1.667 116.186 114.554 -0.059 0.000 2.881 136 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 136 T C -1.223 173.446 174.700 -0.052 0.000 1.000 136 T CA -0.742 61.320 62.100 -0.064 0.000 0.978 136 T CB 1.629 70.465 68.868 -0.053 0.000 0.997 136 T HN 0.757 nan 8.240 nan 0.000 0.443 137 K N 3.649 124.012 120.400 -0.062 0.000 2.507 137 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 137 K C -2.808 173.769 176.600 -0.039 0.000 0.943 137 K CA -2.257 54.003 56.287 -0.046 0.000 0.808 137 K CB 1.807 34.276 32.500 -0.052 0.000 1.142 137 K HN 0.256 nan 8.250 nan 0.000 0.426 138 P HA 0.131 nan 4.420 nan 0.000 0.276 138 P C -0.215 177.090 177.300 0.007 0.000 1.244 138 P CA -0.522 62.585 63.100 0.012 0.000 0.801 138 P CB 0.724 32.441 31.700 0.028 0.000 1.006 139 I N 1.589 122.173 120.570 0.023 0.000 2.575 139 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 139 I C 0.940 177.075 176.117 0.030 0.000 1.085 139 I CA -0.542 60.775 61.300 0.029 0.000 1.403 139 I CB 0.887 38.912 38.000 0.041 0.000 1.409 139 I HN 0.089 nan 8.210 nan 0.000 0.557 140 V N 6.819 126.746 119.914 0.021 0.000 2.673 140 V HA -0.063 4.057 4.120 -0.000 0.000 0.303 140 V C 0.566 176.667 176.094 0.012 0.000 1.046 140 V CA -0.074 62.233 62.300 0.012 0.000 1.126 140 V CB 0.519 32.348 31.823 0.010 0.000 0.934 140 V HN 0.686 nan 8.190 nan 0.000 0.487 141 Q N 3.132 122.931 119.800 -0.001 0.000 2.390 141 Q HA 0.300 4.640 4.340 -0.000 0.000 0.249 141 Q C -0.284 175.710 176.000 -0.009 0.000 0.996 141 Q CA -0.233 55.564 55.803 -0.009 0.000 0.899 141 Q CB 1.034 29.755 28.738 -0.027 0.000 1.216 141 Q HN 0.758 nan 8.270 nan 0.000 0.465 142 T N 1.588 116.139 114.554 -0.004 0.000 2.817 142 T HA 0.252 4.602 4.350 -0.000 0.000 0.293 142 T C 0.044 174.738 174.700 -0.011 0.000 0.964 142 T CA -0.347 61.750 62.100 -0.004 0.000 1.085 142 T CB 0.877 69.746 68.868 0.003 0.000 0.921 142 T HN 0.288 nan 8.240 nan 0.000 0.502 143 S N 2.769 118.463 115.700 -0.011 0.000 2.520 143 S HA 0.352 4.822 4.470 -0.000 0.000 0.324 143 S C 0.167 174.761 174.600 -0.010 0.000 1.069 143 S CA -0.756 57.436 58.200 -0.014 0.000 1.121 143 S CB 0.691 63.882 63.200 -0.015 0.000 0.971 143 S HN 0.673 nan 8.310 nan 0.000 0.463 144 T N 5.354 119.901 114.554 -0.011 0.000 2.762 144 T HA 0.456 4.806 4.350 -0.000 0.000 0.303 144 T C -0.085 174.610 174.700 -0.007 0.000 0.977 144 T CA -0.276 61.820 62.100 -0.007 0.000 0.961 144 T CB -0.224 68.641 68.868 -0.006 0.000 0.944 144 T HN 0.358 nan 8.240 nan 0.000 0.481 145 L N 2.105 123.325 121.223 -0.006 0.000 2.303 145 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 145 L C 1.010 177.878 176.870 -0.004 0.000 1.011 145 L CA -1.014 53.823 54.840 -0.006 0.000 0.818 145 L CB 1.522 43.577 42.059 -0.007 0.000 1.326 145 L HN 0.374 nan 8.230 nan 0.000 0.435 146 D N -0.218 120.181 120.400 -0.003 0.000 2.634 146 D HA 0.029 4.669 4.640 -0.000 0.000 0.262 146 D C 0.179 176.477 176.300 -0.003 0.000 1.354 146 D CA 0.536 54.535 54.000 -0.002 0.000 1.028 146 D CB 0.694 41.494 40.800 -0.000 0.000 1.061 146 D HN 0.327 nan 8.370 nan 0.000 0.387 147 S N -0.104 115.594 115.700 -0.004 0.000 2.449 147 S HA 0.612 5.082 4.470 -0.000 0.000 0.310 147 S C -0.515 174.081 174.600 -0.006 0.000 1.096 147 S CA -0.650 57.547 58.200 -0.005 0.000 1.095 147 S CB 0.213 63.411 63.200 -0.005 0.000 1.007 147 S HN 0.175 nan 8.310 nan 0.000 0.474 148 I N 3.532 124.097 120.570 -0.008 0.000 2.441 148 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 148 I C -0.052 176.059 176.117 -0.010 0.000 0.994 148 I CA -0.546 60.749 61.300 -0.009 0.000 1.144 148 I CB 2.149 40.143 38.000 -0.010 0.000 1.314 148 I HN 0.597 nan 8.210 nan 0.000 0.445 149 S N 6.300 121.994 115.700 -0.010 0.000 2.530 149 S HA 0.661 5.131 4.470 -0.000 0.000 0.322 149 S C -1.089 173.504 174.600 -0.011 0.000 1.085 149 S CA -0.483 57.711 58.200 -0.011 0.000 1.096 149 S CB 1.259 64.453 63.200 -0.010 0.000 0.988 149 S HN 0.435 nan 8.310 nan 0.000 0.466 150 V N 5.009 124.915 119.914 -0.013 0.000 2.962 150 V HA 0.551 4.671 4.120 -0.000 0.000 0.313 150 V C -0.158 175.928 176.094 -0.013 0.000 1.099 150 V CA -0.724 61.569 62.300 -0.013 0.000 0.971 150 V CB 2.288 34.103 31.823 -0.013 0.000 1.028 150 V HN 1.002 nan 8.190 nan 0.000 0.430 151 N N 1.925 120.617 118.700 -0.012 0.000 2.322 151 N HA 0.172 4.912 4.740 -0.000 0.000 0.186 151 N C -0.257 175.245 175.510 -0.013 0.000 1.037 151 N CA 0.770 53.813 53.050 -0.013 0.000 0.869 151 N CB 0.284 38.765 38.487 -0.011 0.000 1.036 151 N HN 0.718 nan 8.380 nan 0.000 0.439 152 D N -0.011 120.382 120.400 -0.012 0.000 2.671 152 D HA 0.323 4.963 4.640 -0.000 0.000 0.232 152 D C -0.803 175.490 176.300 -0.011 0.000 1.114 152 D CA -0.298 53.696 54.000 -0.012 0.000 0.858 152 D CB 2.963 43.756 40.800 -0.010 0.000 1.544 152 D HN -0.058 nan 8.370 nan 0.000 0.471 153 M N 0.879 120.473 119.600 -0.011 0.000 2.386 153 M HA 0.323 4.803 4.480 -0.000 0.000 0.293 153 M C -1.695 174.599 176.300 -0.010 0.000 1.120 153 M CA -0.210 55.084 55.300 -0.011 0.000 0.909 153 M CB 2.304 34.897 32.600 -0.011 0.000 1.661 153 M HN 0.135 nan 8.290 nan 0.000 0.452 154 T N 3.684 118.232 114.554 -0.009 0.000 2.809 154 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 154 T C -1.020 173.675 174.700 -0.009 0.000 0.992 154 T CA -0.536 61.558 62.100 -0.009 0.000 0.957 154 T CB 1.434 70.297 68.868 -0.008 0.000 0.942 154 T HN 0.456 nan 8.240 nan 0.000 0.439 155 V N 3.406 123.316 119.914 -0.008 0.000 2.384 155 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 155 V C 1.241 177.331 176.094 -0.007 0.000 1.020 155 V CA -0.479 61.816 62.300 -0.007 0.000 0.850 155 V CB 1.552 33.371 31.823 -0.006 0.000 0.987 155 V HN 1.079 nan 8.190 nan 0.000 0.436 156 S N 3.045 118.741 115.700 -0.008 0.000 2.470 156 S HA 0.137 4.607 4.470 -0.000 0.000 0.222 156 S C 1.249 175.845 174.600 -0.006 0.000 1.024 156 S CA 0.512 58.708 58.200 -0.007 0.000 0.931 156 S CB 0.283 63.478 63.200 -0.009 0.000 0.791 156 S HN 0.820 nan 8.310 nan 0.000 0.513 157 G N 0.955 109.751 108.800 -0.006 0.000 3.226 157 G HA2 0.611 4.571 3.960 -0.000 0.000 0.190 157 G HA3 0.611 4.571 3.960 -0.000 0.000 0.190 157 G C -0.378 174.521 174.900 -0.003 0.000 1.988 157 G CA -0.145 44.953 45.100 -0.004 0.000 0.859 157 G HN 0.464 nan 8.290 nan 0.000 0.631 158 S N -1.178 114.521 115.700 -0.002 0.000 2.588 158 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 158 S C -1.110 173.489 174.600 -0.002 0.000 1.130 158 S CA -0.406 57.794 58.200 -0.001 0.000 0.855 158 S CB 1.807 65.007 63.200 0.000 0.000 1.116 158 S HN 0.372 nan 8.310 nan 0.000 0.472 159 I N 1.896 122.465 120.570 -0.002 0.000 2.354 159 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 159 I C -0.682 175.435 176.117 -0.001 0.000 0.989 159 I CA -0.481 60.817 61.300 -0.002 0.000 1.188 159 I CB 1.405 39.403 38.000 -0.004 0.000 1.342 159 I HN 0.543 nan 8.210 nan 0.000 0.457 160 D N 6.647 127.046 120.400 -0.001 0.000 2.359 160 D HA 0.426 5.066 4.640 -0.000 0.000 0.230 160 D C -0.544 175.756 176.300 -0.001 0.000 1.118 160 D CA -0.351 53.649 54.000 0.000 0.000 0.844 160 D CB 1.141 41.943 40.800 0.002 0.000 1.059 160 D HN 0.315 nan 8.370 nan 0.000 0.493 161 V N 1.764 121.676 119.914 -0.002 0.000 2.881 161 V HA 0.778 4.898 4.120 -0.000 0.000 0.316 161 V C -2.377 173.714 176.094 -0.005 0.000 1.070 161 V CA -2.104 60.193 62.300 -0.006 0.000 0.976 161 V CB 1.079 32.897 31.823 -0.009 0.000 1.038 161 V HN 0.418 nan 8.190 nan 0.000 0.446 162 P HA 0.385 nan 4.420 nan 0.000 0.268 162 P C -0.944 176.350 177.300 -0.009 0.000 1.205 162 P CA -0.032 63.064 63.100 -0.007 0.000 0.771 162 P CB 0.779 32.471 31.700 -0.013 0.000 0.858 163 V N 3.509 123.425 119.914 0.004 0.000 2.487 163 V HA 0.353 4.473 4.120 -0.000 0.000 0.298 163 V C -0.120 175.998 176.094 0.040 0.000 1.028 163 V CA -0.524 61.786 62.300 0.016 0.000 0.860 163 V CB 1.563 33.401 31.823 0.025 0.000 0.991 163 V HN 0.474 nan 8.190 nan 0.000 0.427 164 Q N 2.141 121.978 119.800 0.062 0.000 2.365 164 Q HA 0.697 5.037 4.340 -0.000 0.000 0.269 164 Q C -0.588 175.614 176.000 0.337 0.000 1.061 164 Q CA -0.604 55.293 55.803 0.156 0.000 0.816 164 Q CB 2.925 31.712 28.738 0.083 0.000 1.325 164 Q HN 0.944 nan 8.270 nan 0.000 0.446 165 T N -0.623 114.117 114.554 0.311 0.000 2.908 165 T HA 0.792 5.142 4.350 -0.000 0.000 0.290 165 T C -1.018 173.699 174.700 0.029 0.000 1.034 165 T CA -0.832 61.391 62.100 0.204 0.000 1.010 165 T CB 1.559 70.483 68.868 0.093 0.000 1.068 165 T HN 0.392 nan 8.240 nan 0.000 0.481 166 L N 1.020 122.095 121.223 -0.248 0.000 2.526 166 L HA 0.668 5.008 4.340 -0.000 0.000 0.263 166 L C -0.972 175.758 176.870 -0.233 0.000 0.943 166 L CA -0.148 54.459 54.840 -0.388 0.000 0.859 166 L CB 2.482 43.938 42.059 -1.006 0.000 1.313 166 L HN 0.931 nan 8.230 nan 0.000 0.406 167 T N 4.030 118.513 114.554 -0.120 0.000 2.771 167 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 167 T C -0.783 173.900 174.700 -0.029 0.000 0.982 167 T CA -0.364 61.709 62.100 -0.045 0.000 0.978 167 T CB 1.362 70.222 68.868 -0.013 0.000 0.930 167 T HN 0.366 nan 8.240 nan 0.000 0.447 168 V N 3.766 123.685 119.914 0.009 0.000 2.384 168 V HA 0.336 4.456 4.120 -0.000 0.000 0.287 168 V C 0.054 176.195 176.094 0.078 0.000 1.020 168 V CA -0.893 61.432 62.300 0.041 0.000 0.850 168 V CB 1.723 33.578 31.823 0.053 0.000 0.987 168 V HN 0.753 nan 8.190 nan 0.000 0.436 169 E N 3.502 123.745 120.200 0.071 0.000 1.924 169 E HA 0.311 4.661 4.350 -0.000 0.000 0.261 169 E C 1.094 177.748 176.600 0.090 0.000 1.088 169 E CA -0.103 56.342 56.400 0.074 0.000 0.909 169 E CB 1.348 31.079 29.700 0.052 0.000 1.112 169 E HN 0.787 nan 8.360 nan 0.000 0.425 170 A N 2.483 125.367 122.820 0.108 0.000 2.070 170 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 170 A C 1.155 178.797 177.584 0.097 0.000 1.159 170 A CA 1.169 53.278 52.037 0.121 0.000 0.656 170 A CB -0.263 18.823 19.000 0.143 0.000 0.800 170 A HN 0.686 nan 8.150 nan 0.000 0.453 171 G N -1.820 107.016 108.800 0.060 0.000 2.570 171 G HA2 0.046 4.006 3.960 -0.000 0.000 0.686 171 G HA3 0.046 4.006 3.960 -0.000 0.000 0.686 171 G C -0.063 174.816 174.900 -0.036 0.000 1.257 171 G CA -0.218 44.896 45.100 0.023 0.000 0.846 171 G HN 0.845 nan 8.290 nan 0.000 0.627 172 N N -0.878 117.777 118.700 -0.075 0.000 2.753 172 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 172 N C 1.671 177.095 175.510 -0.142 0.000 1.097 172 N CA 2.618 55.579 53.050 -0.149 0.000 0.786 172 N CB -1.152 37.181 38.487 -0.257 0.000 1.137 172 N HN 2.704 nan 8.380 nan 0.000 0.566 173 G N -0.517 108.239 108.800 -0.073 0.000 2.195 173 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 173 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 173 G C -0.051 174.845 174.900 -0.007 0.000 0.984 173 G CA 0.378 45.452 45.100 -0.042 0.000 0.633 173 G HN 0.424 nan 8.290 nan 0.000 0.525 174 L N 1.282 122.498 121.223 -0.013 0.000 2.367 174 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 174 L C 0.267 177.215 176.870 0.130 0.000 1.129 174 L CA -0.048 54.826 54.840 0.056 0.000 0.839 174 L CB 1.318 43.402 42.059 0.043 0.000 1.133 174 L HN 0.346 nan 8.230 nan 0.000 0.453 175 Q N 5.383 125.305 119.800 0.204 0.000 2.325 175 Q HA 0.518 4.858 4.340 -0.000 0.000 0.270 175 Q C -1.892 174.291 176.000 0.304 0.000 1.020 175 Q CA -0.664 55.274 55.803 0.224 0.000 0.785 175 Q CB 1.332 30.204 28.738 0.222 0.000 1.259 175 Q HN 0.722 nan 8.270 nan 0.000 0.452 176 L N 2.820 124.183 121.223 0.233 0.000 2.317 176 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 176 L C -0.305 176.640 176.870 0.126 0.000 1.024 176 L CA -0.826 54.122 54.840 0.180 0.000 0.810 176 L CB 1.775 43.912 42.059 0.131 0.000 1.240 176 L HN 0.537 nan 8.230 nan 0.000 0.427 177 Q N 4.079 123.956 119.800 0.128 0.000 2.381 177 Q HA 0.439 4.779 4.340 -0.000 0.000 0.263 177 Q C -1.577 174.439 176.000 0.027 0.000 1.030 177 Q CA -0.746 55.117 55.803 0.100 0.000 0.772 177 Q CB 1.630 30.500 28.738 0.220 0.000 1.232 177 Q HN 0.511 nan 8.270 nan 0.000 0.476 178 L N 2.606 123.807 121.223 -0.037 0.000 2.295 178 L HA 0.532 4.872 4.340 -0.000 0.000 0.285 178 L C 0.190 177.120 176.870 0.099 0.000 1.035 178 L CA -0.149 54.691 54.840 0.000 0.000 0.806 178 L CB 1.884 43.908 42.059 -0.058 0.000 1.214 178 L HN 0.380 nan 8.230 nan 0.000 0.426 179 T N 2.702 117.344 114.554 0.146 0.000 2.815 179 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 179 T C -0.499 174.282 174.700 0.136 0.000 1.000 179 T CA -0.722 61.476 62.100 0.164 0.000 0.958 179 T CB 1.136 70.049 68.868 0.074 0.000 0.944 179 T HN 0.417 nan 8.240 nan 0.000 0.442 180 K N 3.293 123.783 120.400 0.150 0.000 2.274 180 K HA 0.476 4.796 4.320 -0.000 0.000 0.262 180 K C -0.784 175.777 176.600 -0.066 0.000 0.961 180 K CA -0.751 55.494 56.287 -0.070 0.000 0.833 180 K CB 0.737 32.998 32.500 -0.398 0.000 1.102 180 K HN 0.414 nan 8.250 nan 0.000 0.436 181 K N 2.899 123.259 120.400 -0.066 0.000 2.324 181 K HA 0.165 4.485 4.320 -0.000 0.000 0.253 181 K C -0.227 176.347 176.600 -0.043 0.000 0.932 181 K CA -0.847 55.416 56.287 -0.040 0.000 0.799 181 K CB 1.428 33.916 32.500 -0.019 0.000 1.154 181 K HN 0.802 nan 8.250 nan 0.000 0.425 182 N N 1.913 120.590 118.700 -0.038 0.000 2.753 182 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 182 N C -0.388 175.091 175.510 -0.052 0.000 1.097 182 N CA 1.255 54.284 53.050 -0.035 0.000 0.786 182 N CB -0.943 37.531 38.487 -0.021 0.000 1.137 182 N HN 0.933 nan 8.380 nan 0.000 0.566 183 N N -1.899 116.750 118.700 -0.084 0.000 2.828 183 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 183 N C 0.044 175.499 175.510 -0.091 0.000 1.044 183 N CA 1.593 54.575 53.050 -0.114 0.000 0.851 183 N CB -0.945 37.492 38.487 -0.083 0.000 1.136 183 N HN 0.788 nan 8.380 nan 0.000 0.572 184 D N -0.675 119.690 120.400 -0.060 0.000 3.050 184 D HA 0.139 4.779 4.640 -0.000 0.000 0.281 184 D C 0.077 176.403 176.300 0.044 0.000 1.246 184 D CA -0.080 53.922 54.000 0.002 0.000 1.073 184 D CB 0.089 40.894 40.800 0.009 0.000 1.382 184 D HN 0.090 nan 8.370 nan 0.000 0.433 185 L N 2.690 123.937 121.223 0.040 0.000 2.325 185 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 185 L C -1.030 175.735 176.870 -0.176 0.000 1.089 185 L CA -0.181 54.652 54.840 -0.011 0.000 0.836 185 L CB 0.931 43.018 42.059 0.047 0.000 1.184 185 L HN -0.111 nan 8.230 nan 0.000 0.444 186 V N 6.865 126.546 119.914 -0.389 0.000 2.435 186 V HA 0.468 4.588 4.120 -0.000 0.000 0.290 186 V C 0.167 176.039 176.094 -0.370 0.000 1.030 186 V CA -0.560 61.464 62.300 -0.459 0.000 0.881 186 V CB 1.678 32.997 31.823 -0.841 0.000 0.983 186 V HN 0.549 nan 8.190 nan 0.000 0.445 187 I N 4.529 124.990 120.570 -0.182 0.000 2.389 187 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 187 I C -0.620 175.440 176.117 -0.095 0.000 0.999 187 I CA -0.721 60.501 61.300 -0.130 0.000 1.129 187 I CB 2.023 39.968 38.000 -0.092 0.000 1.288 187 I HN 0.287 nan 8.210 nan 0.000 0.444 188 V N 7.186 127.023 119.914 -0.127 0.000 2.407 188 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 188 V C 0.107 175.985 176.094 -0.360 0.000 1.037 188 V CA -0.589 61.588 62.300 -0.205 0.000 0.900 188 V CB 1.413 33.097 31.823 -0.230 0.000 0.983 188 V HN 0.657 nan 8.190 nan 0.000 0.459 189 R N 4.056 124.388 120.500 -0.280 0.000 2.343 189 R HA 0.540 4.880 4.340 -0.000 0.000 0.320 189 R C -1.266 174.799 176.300 -0.392 0.000 0.956 189 R CA -0.393 55.522 56.100 -0.307 0.000 0.836 189 R CB 1.347 31.617 30.300 -0.050 0.000 1.151 189 R HN 0.498 nan 8.270 nan 0.000 0.450 190 F N 3.059 122.833 119.950 -0.294 0.000 2.396 190 F HA 0.414 4.941 4.527 -0.000 0.000 0.343 190 F C 0.205 175.648 175.800 -0.595 0.000 1.104 190 F CA 0.010 57.887 58.000 -0.205 0.000 1.161 190 F CB 0.481 39.496 39.000 0.025 0.000 1.146 190 F HN 0.318 nan 8.300 nan 0.000 0.522 191 F N -0.253 119.884 119.950 0.311 0.000 2.726 191 F HA 0.755 5.282 4.527 -0.000 0.000 0.324 191 F C 0.635 176.527 175.800 0.154 0.000 1.140 191 F CA -0.666 57.447 58.000 0.190 0.000 0.964 191 F CB 1.067 40.141 39.000 0.123 0.000 1.399 191 F HN 0.716 nan 8.300 nan 0.000 0.491 192 G N 0.578 109.580 108.800 0.336 0.000 2.632 192 G HA2 0.123 4.083 3.960 -0.000 0.000 0.224 192 G HA3 0.123 4.083 3.960 -0.000 0.000 0.224 192 G C -1.172 173.803 174.900 0.126 0.000 1.341 192 G CA -0.448 44.761 45.100 0.181 0.000 0.880 192 G HN 0.954 nan 8.290 nan 0.000 0.566 193 S N -1.188 114.547 115.700 0.059 0.000 2.614 193 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 193 S C -0.180 174.390 174.600 -0.051 0.000 1.161 193 S CA -0.276 57.939 58.200 0.024 0.000 0.969 193 S CB 2.003 65.216 63.200 0.022 0.000 1.059 193 S HN 1.211 nan 8.310 nan 0.000 0.482 194 V N 3.325 123.180 119.914 -0.099 0.000 2.567 194 V HA 0.843 4.963 4.120 -0.000 0.000 0.289 194 V C 0.237 176.174 176.094 -0.263 0.000 1.049 194 V CA -0.304 61.848 62.300 -0.248 0.000 0.969 194 V CB 1.379 32.925 31.823 -0.463 0.000 0.995 194 V HN 1.031 nan 8.190 nan 0.000 0.471 195 S N 1.985 117.505 115.700 -0.301 0.000 2.570 195 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 195 S C -0.533 173.887 174.600 -0.301 0.000 1.149 195 S CA -0.811 57.227 58.200 -0.270 0.000 0.837 195 S CB 1.166 64.256 63.200 -0.183 0.000 1.124 195 S HN 0.884 nan 8.310 nan 0.000 0.465 196 N N -0.553 117.982 118.700 -0.276 0.000 2.696 196 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 196 N C -1.090 174.214 175.510 -0.344 0.000 1.031 196 N CA 0.908 53.795 53.050 -0.271 0.000 0.730 196 N CB -1.389 36.973 38.487 -0.210 0.000 0.894 196 N HN 0.764 nan 8.380 nan 0.000 0.544 197 I N -0.105 120.209 120.570 -0.427 0.000 2.802 197 I HA 0.351 4.521 4.170 -0.000 0.000 0.298 197 I C -1.072 174.800 176.117 -0.409 0.000 1.176 197 I CA -0.433 60.566 61.300 -0.502 0.000 1.025 197 I CB 2.023 39.545 38.000 -0.797 0.000 1.243 197 I HN 0.105 nan 8.210 nan 0.000 0.424 198 Q N 4.942 124.544 119.800 -0.330 0.000 2.348 198 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 198 Q C -1.007 175.117 176.000 0.208 0.000 1.067 198 Q CA -1.184 54.533 55.803 -0.143 0.000 0.839 198 Q CB 1.935 30.406 28.738 -0.446 0.000 1.354 198 Q HN 0.480 nan 8.270 nan 0.000 0.447 199 K N 0.148 120.706 120.400 0.264 0.000 2.484 199 K HA 0.135 4.455 4.320 -0.000 0.000 0.280 199 K C 0.592 177.118 176.600 -0.123 0.000 1.013 199 K CA 0.887 57.257 56.287 0.138 0.000 1.029 199 K CB 0.141 32.772 32.500 0.218 0.000 0.902 199 K HN 0.879 nan 8.250 nan 0.000 0.481 200 G N 2.379 110.598 108.800 -0.968 0.000 2.199 200 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 200 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 200 G C -0.660 173.912 174.900 -0.546 0.000 0.982 200 G CA 0.025 44.413 45.100 -1.188 0.000 0.632 200 G HN 0.684 nan 8.290 nan 0.000 0.529 201 W N 1.159 122.240 121.300 -0.364 0.000 2.316 201 W HA 0.616 5.276 4.660 -0.000 0.000 0.321 201 W C 0.626 177.050 176.519 -0.159 0.000 1.203 201 W CA -0.798 56.434 57.345 -0.189 0.000 1.214 201 W CB 0.406 29.793 29.460 -0.121 0.000 1.169 201 W HN 0.252 nan 8.180 nan 0.000 0.561 202 N N 2.764 121.495 118.700 0.053 0.000 2.513 202 N HA 0.142 4.882 4.740 -0.000 0.000 0.268 202 N C 0.015 175.595 175.510 0.117 0.000 1.180 202 N CA -0.230 52.841 53.050 0.035 0.000 0.948 202 N CB 0.434 38.946 38.487 0.041 0.000 1.083 202 N HN 0.253 nan 8.380 nan 0.000 0.455 203 M N 1.786 121.436 119.600 0.083 0.000 2.248 203 M HA 0.021 4.501 4.480 -0.000 0.000 0.337 203 M C 1.473 177.846 176.300 0.122 0.000 1.121 203 M CA -0.149 55.198 55.300 0.079 0.000 1.155 203 M CB 0.879 33.521 32.600 0.071 0.000 1.514 203 M HN 0.707 nan 8.290 nan 0.000 0.452 204 S N 0.606 116.356 115.700 0.082 0.000 2.603 204 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 204 S C 0.800 175.464 174.600 0.107 0.000 0.972 204 S CA 0.300 58.555 58.200 0.092 0.000 0.935 204 S CB -0.438 62.783 63.200 0.034 0.000 0.769 204 S HN 0.879 nan 8.310 nan 0.000 0.536 205 G N 0.732 109.609 108.800 0.127 0.000 2.849 205 G HA2 0.497 4.457 3.960 -0.000 0.000 0.174 205 G HA3 0.497 4.457 3.960 -0.000 0.000 0.174 205 G C -0.643 174.381 174.900 0.207 0.000 1.370 205 G CA -0.586 44.590 45.100 0.127 0.000 1.040 205 G HN 0.283 nan 8.290 nan 0.000 0.582 206 T N 0.973 115.631 114.554 0.173 0.000 2.916 206 T HA 0.167 4.517 4.350 -0.000 0.000 0.303 206 T C -0.647 174.266 174.700 0.356 0.000 1.025 206 T CA 0.197 62.417 62.100 0.201 0.000 1.142 206 T CB 0.489 69.428 68.868 0.118 0.000 0.947 206 T HN 0.259 nan 8.240 nan 0.000 0.544 207 W N 1.955 123.280 121.300 0.041 0.000 2.215 207 W HA 0.416 5.076 4.660 -0.000 0.000 0.342 207 W C -0.138 176.413 176.519 0.054 0.000 1.237 207 W CA -1.287 56.088 57.345 0.051 0.000 1.283 207 W CB 0.066 29.555 29.460 0.049 0.000 1.131 207 W HN 0.291 nan 8.180 nan 0.000 0.606 208 V N 3.587 123.655 119.914 0.256 0.000 2.585 208 V HA -0.092 4.028 4.120 -0.000 0.000 0.296 208 V C 0.200 176.424 176.094 0.217 0.000 1.035 208 V CA -0.332 62.078 62.300 0.184 0.000 1.084 208 V CB -0.205 31.712 31.823 0.157 0.000 0.953 208 V HN 0.302 nan 8.190 nan 0.000 0.483 209 D N 3.284 123.793 120.400 0.183 0.000 2.472 209 D HA 0.027 4.667 4.640 -0.000 0.000 0.237 209 D C 1.213 177.667 176.300 0.257 0.000 1.141 209 D CA 0.116 54.239 54.000 0.205 0.000 0.875 209 D CB 0.415 41.329 40.800 0.191 0.000 1.192 209 D HN 0.475 nan 8.370 nan 0.000 0.450 210 R N 2.627 123.248 120.500 0.203 0.000 2.134 210 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 210 R C -0.901 175.506 176.300 0.178 0.000 1.143 210 R CA 1.601 57.805 56.100 0.174 0.000 0.957 210 R CB -0.801 29.576 30.300 0.127 0.000 0.867 210 R HN 0.386 nan 8.270 nan 0.000 0.441 211 P HA -0.109 nan 4.420 nan 0.000 0.225 211 P C 0.207 177.492 177.300 -0.026 0.000 1.148 211 P CA 1.265 64.412 63.100 0.078 0.000 0.779 211 P CB 0.050 31.790 31.700 0.067 0.000 0.780 212 F N -1.560 118.458 119.950 0.114 0.000 2.678 212 F HA 0.202 4.729 4.527 -0.000 0.000 0.305 212 F C 1.206 177.139 175.800 0.222 0.000 1.090 212 F CA -0.409 57.685 58.000 0.157 0.000 1.272 212 F CB 0.151 39.242 39.000 0.153 0.000 1.060 212 F HN -0.389 nan 8.300 nan 0.000 0.576 213 R N 2.712 123.389 120.500 0.295 0.000 2.442 213 R HA 0.150 4.490 4.340 -0.000 0.000 0.291 213 R C -2.343 174.071 176.300 0.191 0.000 1.069 213 R CA -1.472 54.753 56.100 0.209 0.000 1.022 213 R CB -0.146 30.247 30.300 0.155 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.077 nan 4.420 nan 0.000 0.276 214 P C -0.336 177.017 177.300 0.087 0.000 1.252 214 P CA -0.206 62.982 63.100 0.147 0.000 0.802 214 P CB 1.138 32.849 31.700 0.019 0.000 1.035 215 A N 1.142 124.017 122.820 0.092 0.000 2.014 215 A HA 0.318 4.638 4.320 -0.000 0.000 0.218 215 A C 1.171 178.780 177.584 0.043 0.000 1.163 215 A CA 1.423 53.498 52.037 0.062 0.000 0.652 215 A CB -0.726 18.308 19.000 0.058 0.000 0.808 215 A HN 0.737 nan 8.150 nan 0.000 0.449 216 A N -1.307 121.537 122.820 0.040 0.000 2.413 216 A HA 0.586 4.906 4.320 -0.000 0.000 0.307 216 A C -0.170 177.408 177.584 -0.010 0.000 1.087 216 A CA -0.350 51.699 52.037 0.019 0.000 0.750 216 A CB 0.830 19.847 19.000 0.029 0.000 1.296 216 A HN 0.855 nan 8.150 nan 0.000 0.423 217 V N 1.840 121.742 119.914 -0.020 0.000 2.720 217 V HA 0.159 4.279 4.120 -0.000 0.000 0.307 217 V C -0.598 175.460 176.094 -0.060 0.000 1.071 217 V CA 0.696 62.972 62.300 -0.041 0.000 1.199 217 V CB 0.613 32.428 31.823 -0.015 0.000 0.900 217 V HN 0.782 nan 8.190 nan 0.000 0.494 218 Q N 4.901 124.633 119.800 -0.113 0.000 2.325 218 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 218 Q C -0.680 175.288 176.000 -0.054 0.000 1.020 218 Q CA -0.245 55.479 55.803 -0.131 0.000 0.785 218 Q CB 1.918 30.451 28.738 -0.341 0.000 1.259 218 Q HN 0.779 nan 8.270 nan 0.000 0.452 219 S N 3.350 119.042 115.700 -0.013 0.000 2.430 219 S HA 0.504 4.974 4.470 -0.000 0.000 0.289 219 S C 0.061 174.689 174.600 0.047 0.000 1.143 219 S CA -0.523 57.716 58.200 0.065 0.000 1.067 219 S CB 0.312 63.455 63.200 -0.095 0.000 0.964 219 S HN 0.355 nan 8.310 nan 0.000 0.485 220 L N 3.735 125.053 121.223 0.158 0.000 2.298 220 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 220 L C -0.404 176.557 176.870 0.151 0.000 1.013 220 L CA -0.965 53.975 54.840 0.167 0.000 0.824 220 L CB 1.303 43.514 42.059 0.253 0.000 1.221 220 L HN 0.299 nan 8.230 nan 0.000 0.418 221 V N 2.453 122.368 119.914 0.000 0.000 2.555 221 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 221 V C 0.832 176.752 176.094 -0.290 0.000 1.044 221 V CA -0.078 62.109 62.300 -0.188 0.000 1.026 221 V CB 1.059 32.780 31.823 -0.170 0.000 0.981 221 V HN 0.905 nan 8.190 nan 0.000 0.480 222 G N 2.505 110.701 108.800 -1.006 0.000 2.630 222 G HA2 0.583 4.543 3.960 -0.000 0.000 0.296 222 G HA3 0.583 4.543 3.960 -0.000 0.000 0.296 222 G C -1.478 172.811 174.900 -1.017 0.000 1.285 222 G CA -0.466 43.847 45.100 -1.312 0.000 0.958 222 G HN 0.742 nan 8.290 nan 0.000 0.479 223 H N -0.237 118.515 119.070 -0.529 0.000 2.768 223 H HA 0.485 5.041 4.556 -0.000 0.000 0.371 223 H C -1.210 174.064 175.328 -0.089 0.000 1.151 223 H CA -0.623 55.273 56.048 -0.254 0.000 1.165 223 H CB 1.944 31.645 29.762 -0.102 0.000 1.722 223 H HN 0.195 nan 8.280 nan 0.000 0.543 224 F N 2.214 121.880 119.950 -0.472 0.000 2.404 224 F HA 0.317 4.844 4.527 -0.000 0.000 0.358 224 F C 0.959 176.536 175.800 -0.372 0.000 1.120 224 F CA -0.416 57.429 58.000 -0.258 0.000 1.144 224 F CB 0.753 39.671 39.000 -0.137 0.000 1.133 224 F HN 0.534 nan 8.300 nan 0.000 0.495 225 A N 2.883 125.765 122.820 0.102 0.000 2.566 225 A HA 0.391 4.711 4.320 -0.000 0.000 0.245 225 A C 1.375 179.034 177.584 0.126 0.000 1.056 225 A CA 0.629 52.756 52.037 0.150 0.000 0.757 225 A CB -0.795 18.299 19.000 0.156 0.000 0.979 225 A HN 1.606 nan 8.150 nan 0.000 0.508 226 G N 2.298 111.197 108.800 0.165 0.000 2.155 226 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 226 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 226 G C 0.327 175.297 174.900 0.117 0.000 0.983 226 G CA 0.823 46.001 45.100 0.130 0.000 0.676 226 G HN 0.985 nan 8.290 nan 0.000 0.528 227 R N -0.998 119.577 120.500 0.124 0.000 2.939 227 R HA 0.528 4.868 4.340 -0.000 0.000 0.254 227 R C -0.302 176.121 176.300 0.205 0.000 1.123 227 R CA -0.839 55.322 56.100 0.103 0.000 1.020 227 R CB 0.753 31.084 30.300 0.052 0.000 1.206 227 R HN -0.037 nan 8.270 nan 0.000 0.491 228 D N 0.679 121.185 120.400 0.177 0.000 2.349 228 D HA 0.010 4.650 4.640 -0.000 0.000 0.214 228 D C 0.101 176.535 176.300 0.222 0.000 1.063 228 D CA 0.585 54.712 54.000 0.212 0.000 0.847 228 D CB 0.472 41.346 40.800 0.123 0.000 0.933 228 D HN 0.509 nan 8.370 nan 0.000 0.513 229 T N -1.252 113.424 114.554 0.204 0.000 2.928 229 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 229 T C 0.364 175.251 174.700 0.310 0.000 1.008 229 T CA -0.678 61.582 62.100 0.266 0.000 1.057 229 T CB 2.162 71.195 68.868 0.274 0.000 1.018 229 T HN -0.037 nan 8.240 nan 0.000 0.493 230 S N 0.905 116.774 115.700 0.281 0.000 2.697 230 S HA 0.917 5.387 4.470 -0.000 0.000 0.289 230 S C -1.001 173.648 174.600 0.081 0.000 1.149 230 S CA -1.073 57.158 58.200 0.051 0.000 0.850 230 S CB 1.383 64.586 63.200 0.006 0.000 1.151 230 S HN 1.143 nan 8.310 nan 0.000 0.491 231 F N -1.735 118.031 119.950 -0.305 0.000 2.715 231 F HA 0.820 5.346 4.527 -0.000 0.000 0.318 231 F C -0.830 174.778 175.800 -0.319 0.000 1.141 231 F CA -0.956 56.812 58.000 -0.387 0.000 0.950 231 F CB 1.232 39.812 39.000 -0.701 0.000 1.374 231 F HN 1.038 nan 8.300 nan 0.000 0.477 232 H N 0.512 119.380 119.070 -0.337 0.000 3.012 232 H HA 0.729 5.285 4.556 -0.000 0.000 0.367 232 H C -1.958 173.308 175.328 -0.104 0.000 1.211 232 H CA -1.013 54.879 56.048 -0.261 0.000 1.139 232 H CB 2.234 31.892 29.762 -0.173 0.000 1.838 232 H HN 1.030 nan 8.280 nan 0.000 0.550 233 I N -0.157 120.448 120.570 0.058 0.000 2.740 233 I HA 0.499 4.669 4.170 -0.000 0.000 0.303 233 I C -1.210 175.044 176.117 0.228 0.000 1.044 233 I CA -0.827 60.531 61.300 0.096 0.000 1.064 233 I CB 2.294 40.434 38.000 0.235 0.000 1.249 233 I HN 0.295 nan 8.210 nan 0.000 0.433 234 D N 5.146 125.670 120.400 0.207 0.000 2.256 234 D HA 0.517 5.157 4.640 -0.000 0.000 0.240 234 D C -0.491 175.842 176.300 0.054 0.000 1.062 234 D CA 0.069 54.174 54.000 0.175 0.000 0.832 234 D CB 2.091 43.041 40.800 0.250 0.000 1.135 234 D HN 0.493 nan 8.370 nan 0.000 0.484 235 I N 3.069 123.623 120.570 -0.026 0.000 2.301 235 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 235 I C 0.394 176.439 176.117 -0.120 0.000 1.046 235 I CA -0.607 60.632 61.300 -0.102 0.000 1.282 235 I CB 0.363 38.249 38.000 -0.190 0.000 1.409 235 I HN 0.047 nan 8.210 nan 0.000 0.484 236 N N 8.236 126.864 118.700 -0.119 0.000 2.513 236 N HA 0.197 4.937 4.740 -0.000 0.000 0.274 236 N C -1.754 173.710 175.510 -0.077 0.000 1.189 236 N CA -1.477 51.513 53.050 -0.101 0.000 0.975 236 N CB 0.970 39.376 38.487 -0.135 0.000 1.157 236 N HN 0.240 nan 8.380 nan 0.000 0.465 237 P HA -0.136 nan 4.420 nan 0.000 0.218 237 P C 0.759 178.080 177.300 0.034 0.000 1.146 237 P CA 1.227 64.332 63.100 0.007 0.000 0.813 237 P CB 0.134 31.846 31.700 0.018 0.000 0.778 238 N N -1.237 117.472 118.700 0.015 0.000 2.515 238 N HA 0.018 4.758 4.740 -0.000 0.000 0.185 238 N C 1.336 176.929 175.510 0.139 0.000 1.109 238 N CA 1.176 54.281 53.050 0.092 0.000 0.903 238 N CB -0.952 37.605 38.487 0.117 0.000 0.969 238 N HN 0.218 nan 8.380 nan 0.000 0.450 239 G N -0.600 108.201 108.800 0.001 0.000 2.213 239 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.226 239 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.226 239 G C 0.109 174.835 174.900 -0.289 0.000 0.992 239 G CA 0.296 45.419 45.100 0.039 0.000 0.632 239 G HN 0.865 nan 8.290 nan 0.000 0.511 240 S N 0.051 115.210 115.700 -0.903 0.000 2.585 240 S HA 0.677 5.147 4.470 -0.000 0.000 0.273 240 S C 0.126 174.378 174.600 -0.579 0.000 1.339 240 S CA -0.189 57.155 58.200 -1.427 0.000 1.028 240 S CB 1.511 63.706 63.200 -1.675 0.000 0.906 240 S HN 0.690 nan 8.310 nan 0.000 0.528 241 I N 1.805 122.129 120.570 -0.410 0.000 2.418 241 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 241 I C -0.337 175.730 176.117 -0.084 0.000 1.008 241 I CA -0.473 60.746 61.300 -0.135 0.000 1.104 241 I CB 2.107 40.104 38.000 -0.005 0.000 1.264 241 I HN 0.623 nan 8.210 nan 0.000 0.438 242 T N 5.010 119.535 114.554 -0.049 0.000 2.795 242 T HA 0.168 4.518 4.350 -0.000 0.000 0.282 242 T C -0.546 174.078 174.700 -0.126 0.000 0.980 242 T CA -0.374 61.660 62.100 -0.110 0.000 1.012 242 T CB 1.146 69.945 68.868 -0.115 0.000 0.936 242 T HN 0.454 nan 8.240 nan 0.000 0.457 243 W N 3.821 124.905 121.300 -0.359 0.000 2.304 243 W HA 0.235 4.895 4.660 -0.000 0.000 0.313 243 W C -1.195 174.996 176.519 -0.547 0.000 1.323 243 W CA -0.896 56.263 57.345 -0.309 0.000 1.223 243 W CB 0.533 29.872 29.460 -0.202 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.655 125.438 121.300 -0.863 0.000 2.407 244 W HA 0.268 4.928 4.660 -0.000 0.000 0.370 244 W C 0.919 176.963 176.519 -0.793 0.000 0.928 244 W CA -0.475 56.388 57.345 -0.804 0.000 2.005 244 W CB 0.429 29.246 29.460 -1.072 0.000 1.171 244 W HN 0.400 nan 8.180 nan 0.000 0.572 245 G N 0.615 108.743 108.800 -1.119 0.000 2.525 245 G HA2 0.578 4.538 3.960 -0.000 0.000 0.287 245 G HA3 0.578 4.538 3.960 -0.000 0.000 0.287 245 G C -0.021 174.968 174.900 0.147 0.000 1.350 245 G CA -0.357 44.509 45.100 -0.390 0.000 1.039 245 G HN 0.095 nan 8.290 nan 0.000 0.513 246 A N -0.528 122.497 122.820 0.342 0.000 2.327 246 A HA 0.437 4.757 4.320 -0.000 0.000 0.255 246 A C 0.444 178.255 177.584 0.378 0.000 1.099 246 A CA -0.485 51.733 52.037 0.301 0.000 0.801 246 A CB 0.002 19.125 19.000 0.205 0.000 1.062 246 A HN 0.566 nan 8.150 nan 0.000 0.496 247 N N 0.491 119.308 118.700 0.196 0.000 2.468 247 N HA 0.240 4.980 4.740 -0.000 0.000 0.265 247 N C -0.532 174.977 175.510 -0.002 0.000 1.199 247 N CA 0.282 53.378 53.050 0.076 0.000 0.928 247 N CB 0.277 38.766 38.487 0.004 0.000 1.059 247 N HN 0.379 nan 8.380 nan 0.000 0.467 248 I N 1.773 122.271 120.570 -0.119 0.000 2.377 248 I HA 0.184 4.354 4.170 -0.000 0.000 0.293 248 I C 0.650 176.641 176.117 -0.209 0.000 0.987 248 I CA -0.932 60.252 61.300 -0.192 0.000 1.185 248 I CB 1.126 38.950 38.000 -0.293 0.000 1.341 248 I HN 0.497 nan 8.210 nan 0.000 0.455 249 D N 7.029 127.327 120.400 -0.171 0.000 2.425 249 D HA 0.095 4.735 4.640 -0.000 0.000 0.274 249 D C 1.139 177.344 176.300 -0.158 0.000 1.242 249 D CA -0.387 53.521 54.000 -0.153 0.000 1.060 249 D CB 0.506 41.235 40.800 -0.118 0.000 1.112 249 D HN 0.462 nan 8.370 nan 0.000 0.561 250 K N -0.860 119.461 120.400 -0.131 0.000 2.211 250 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 250 K C 0.058 176.592 176.600 -0.110 0.000 1.047 250 K CA 0.892 57.109 56.287 -0.116 0.000 0.935 250 K CB -1.397 31.047 32.500 -0.094 0.000 0.728 250 K HN 0.392 nan 8.250 nan 0.000 0.452 251 T N 5.023 119.511 114.554 -0.110 0.000 2.737 251 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 251 T C -2.509 172.120 174.700 -0.119 0.000 0.922 251 T CA -1.346 60.694 62.100 -0.101 0.000 1.079 251 T CB 1.291 70.105 68.868 -0.090 0.000 0.892 251 T HN 0.140 nan 8.240 nan 0.000 0.514 252 P HA 0.335 nan 4.420 nan 0.000 0.271 252 P C -0.615 176.633 177.300 -0.087 0.000 1.216 252 P CA -0.350 62.690 63.100 -0.100 0.000 0.776 252 P CB 0.449 32.108 31.700 -0.069 0.000 0.881 253 I N 1.177 121.694 120.570 -0.088 0.000 2.436 253 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 253 I C 0.288 176.470 176.117 0.107 0.000 1.010 253 I CA -1.292 59.978 61.300 -0.048 0.000 1.098 253 I CB 1.894 39.732 38.000 -0.269 0.000 1.266 253 I HN 0.265 nan 8.210 nan 0.000 0.434 254 A N 4.269 127.167 122.820 0.130 0.000 2.524 254 A HA 0.431 4.751 4.320 -0.000 0.000 0.250 254 A C 0.432 178.156 177.584 0.232 0.000 1.078 254 A CA 0.067 52.200 52.037 0.159 0.000 0.761 254 A CB -0.307 18.775 19.000 0.137 0.000 1.012 254 A HN 0.751 nan 8.150 nan 0.000 0.500 255 T N 2.003 116.658 114.554 0.169 0.000 2.779 255 T HA 0.782 5.132 4.350 -0.000 0.000 0.280 255 T C -0.180 174.623 174.700 0.171 0.000 0.987 255 T CA -0.954 61.225 62.100 0.133 0.000 0.966 255 T CB 1.311 70.133 68.868 -0.077 0.000 0.933 255 T HN 0.676 nan 8.240 nan 0.000 0.442 256 R N 1.190 121.799 120.500 0.182 0.000 2.869 256 R HA 0.926 5.266 4.340 -0.000 0.000 0.263 256 R C -0.021 176.392 176.300 0.189 0.000 1.066 256 R CA -0.575 55.593 56.100 0.113 0.000 0.960 256 R CB 1.738 32.083 30.300 0.074 0.000 1.221 256 R HN 1.296 nan 8.270 nan 0.000 0.474 257 G N 0.901 109.759 108.800 0.097 0.000 2.375 257 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.663 257 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.663 257 G C -1.722 173.173 174.900 -0.009 0.000 1.391 257 G CA -1.029 44.129 45.100 0.097 0.000 0.949 257 G HN 0.374 nan 8.290 nan 0.000 0.646 258 N N -0.256 118.406 118.700 -0.063 0.000 2.372 258 N HA 0.752 5.492 4.740 -0.000 0.000 0.291 258 N C 0.297 175.741 175.510 -0.109 0.000 1.024 258 N CA 0.459 53.430 53.050 -0.131 0.000 0.873 258 N CB 2.014 40.445 38.487 -0.093 0.000 1.206 258 N HN 1.110 nan 8.380 nan 0.000 0.486 259 G N -0.158 108.548 108.800 -0.157 0.000 2.617 259 G HA2 0.574 4.534 3.960 -0.000 0.000 0.306 259 G HA3 0.574 4.534 3.960 -0.000 0.000 0.306 259 G C -1.000 173.861 174.900 -0.064 0.000 1.360 259 G CA -0.388 44.663 45.100 -0.081 0.000 0.983 259 G HN 0.392 nan 8.290 nan 0.000 0.496 260 S N -0.174 115.492 115.700 -0.056 0.000 2.568 260 S HA 0.853 5.323 4.470 -0.000 0.000 0.302 260 S C -1.110 173.471 174.600 -0.031 0.000 1.082 260 S CA -0.554 57.583 58.200 -0.105 0.000 1.009 260 S CB 1.375 64.461 63.200 -0.190 0.000 1.069 260 S HN 0.870 nan 8.310 nan 0.000 0.500 261 Y N -0.979 119.197 120.300 -0.207 0.000 2.638 261 Y HA 0.800 5.350 4.550 -0.000 0.000 0.335 261 Y C -2.018 173.765 175.900 -0.195 0.000 1.155 261 Y CA -1.709 56.265 58.100 -0.211 0.000 1.046 261 Y CB 0.479 38.900 38.460 -0.064 0.000 1.303 261 Y HN 0.402 nan 8.280 nan 0.000 0.460 262 F N 2.361 122.412 119.950 0.169 0.000 2.421 262 F HA 0.516 5.043 4.527 -0.000 0.000 0.337 262 F C 0.999 176.909 175.800 0.184 0.000 1.105 262 F CA -1.160 56.884 58.000 0.074 0.000 1.049 262 F CB 1.459 40.489 39.000 0.051 0.000 1.139 262 F HN 0.619 nan 8.300 nan 0.000 0.479 263 I N 1.149 121.899 120.570 0.299 0.000 2.333 263 I HA -0.086 4.084 4.170 -0.000 0.000 0.246 263 I C 0.658 176.872 176.117 0.162 0.000 1.106 263 I CA 0.883 62.328 61.300 0.242 0.000 1.411 263 I CB -0.071 38.003 38.000 0.123 0.000 1.082 263 I HN 0.401 nan 8.210 nan 0.000 0.420 264 K N 0.878 121.341 120.400 0.105 0.000 2.130 264 K HA 0.291 4.611 4.320 -0.000 0.000 0.268 264 K C 0.123 176.728 176.600 0.008 0.000 0.983 264 K CA -0.399 55.907 56.287 0.032 0.000 0.893 264 K CB 1.628 34.114 32.500 -0.023 0.000 1.066 264 K HN 0.086 nan 8.250 nan 0.000 0.450 265 S N 0.714 116.416 115.700 0.003 0.000 2.690 265 S HA 0.603 5.073 4.470 -0.000 0.000 0.285 265 S C 0.053 174.625 174.600 -0.047 0.000 1.135 265 S CA -1.094 57.100 58.200 -0.010 0.000 1.020 265 S CB 0.905 64.113 63.200 0.013 0.000 1.159 265 S HN 0.635 nan 8.310 nan 0.000 0.534 266 A N -0.795 122.000 122.820 -0.042 0.000 2.425 266 A HA 0.562 4.882 4.320 -0.000 0.000 0.249 266 A C -0.002 177.562 177.584 -0.034 0.000 1.084 266 A CA 0.273 52.281 52.037 -0.049 0.000 0.781 266 A CB -1.036 17.940 19.000 -0.039 0.000 1.019 266 A HN 1.953 nan 8.150 nan 0.000 0.490 267 W N 0.000 121.278 121.300 -0.037 0.000 2.388 267 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 267 W CA 0.000 57.329 57.345 -0.027 0.000 1.226 267 W CB 0.000 29.447 29.460 -0.022 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535