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 2x54_1_L 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 FIK 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 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.321 122.881 120.570 -0.016 0.000 2.330 3 I HA 0.400 4.569 4.170 -0.000 0.000 0.289 3 I C 0.296 176.378 176.117 -0.059 0.000 1.001 3 I CA -0.756 60.525 61.300 -0.032 0.000 1.193 3 I CB 1.550 39.516 38.000 -0.056 0.000 1.345 3 I HN 0.448 nan 8.210 nan 0.000 0.461 4 K N 6.025 126.388 120.400 -0.061 0.000 2.268 4 K HA 0.327 4.647 4.320 -0.000 0.000 0.276 4 K C -0.679 175.667 176.600 -0.425 0.000 1.080 4 K CA -0.389 55.776 56.287 -0.203 0.000 0.910 4 K CB 0.586 33.036 32.500 -0.082 0.000 1.163 4 K HN 0.558 nan 8.250 nan 0.000 0.465 5 N N 1.984 120.388 118.700 -0.493 0.000 2.518 5 N HA 0.243 4.982 4.740 -0.000 0.000 0.283 5 N C -0.129 175.001 175.510 -0.634 0.000 1.119 5 N CA -0.212 52.534 53.050 -0.507 0.000 0.983 5 N CB 0.677 38.567 38.487 -0.995 0.000 1.139 5 N HN 0.379 nan 8.380 nan 0.000 0.465 6 F N -0.904 119.128 119.950 0.138 0.000 2.347 6 F HA 0.147 4.674 4.527 -0.000 0.000 0.266 6 F C 1.229 176.968 175.800 -0.101 0.000 0.884 6 F CA -0.222 57.807 58.000 0.048 0.000 1.123 6 F CB 0.193 39.189 39.000 -0.006 0.000 1.098 6 F HN 0.261 nan 8.300 nan 0.000 0.803 7 T N 2.845 117.270 114.554 -0.216 0.000 4.099 7 T HA 0.308 4.658 4.350 -0.000 0.000 0.223 7 T C -0.865 173.163 174.700 -1.120 0.000 0.968 7 T CA 0.508 62.270 62.100 -0.563 0.000 0.966 7 T CB -1.381 67.185 68.868 -0.504 0.000 1.328 7 T HN -0.094 nan 8.240 nan 0.000 0.783 8 F N -0.474 119.265 119.950 -0.352 0.000 2.726 8 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 8 F C -0.518 175.092 175.800 -0.317 0.000 1.140 8 F CA -2.003 55.719 58.000 -0.463 0.000 0.964 8 F CB 1.175 39.843 39.000 -0.554 0.000 1.399 8 F HN 0.022 nan 8.300 nan 0.000 0.491 9 F N 0.202 120.371 119.950 0.366 0.000 2.399 9 F HA 0.503 5.030 4.527 -0.000 0.000 0.334 9 F C 0.195 176.218 175.800 0.371 0.000 1.097 9 F CA -0.810 57.373 58.000 0.306 0.000 1.076 9 F CB 1.528 40.638 39.000 0.183 0.000 1.162 9 F HN 0.125 nan 8.300 nan 0.000 0.495 10 S N 3.915 119.866 115.700 0.418 0.000 2.475 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.249 10 S C -2.020 172.655 174.600 0.125 0.000 1.298 10 S CA -1.019 57.281 58.200 0.167 0.000 1.125 10 S CB 0.839 64.093 63.200 0.090 0.000 1.054 10 S HN 0.381 nan 8.310 nan 0.000 0.484 11 P HA -0.052 nan 4.420 nan 0.000 0.218 11 P C 0.751 178.061 177.300 0.017 0.000 1.148 11 P CA 0.966 64.093 63.100 0.046 0.000 0.822 11 P CB 0.121 31.842 31.700 0.035 0.000 0.784 12 N N -1.293 117.406 118.700 -0.002 0.000 2.314 12 N HA 0.046 4.786 4.740 -0.000 0.000 0.200 12 N C -0.042 175.462 175.510 -0.010 0.000 1.135 12 N CA 0.295 53.337 53.050 -0.014 0.000 0.835 12 N CB -0.173 38.295 38.487 -0.032 0.000 0.989 12 N HN -0.082 nan 8.380 nan 0.000 0.478 13 S N -0.819 114.886 115.700 0.009 0.000 3.587 13 S HA -0.153 4.317 4.470 -0.000 0.000 0.337 13 S C 1.201 175.804 174.600 0.005 0.000 1.119 13 S CA 1.425 59.639 58.200 0.024 0.000 0.976 13 S CB -1.731 61.486 63.200 0.028 0.000 0.922 13 S HN 0.730 nan 8.310 nan 0.000 0.503 14 T N -3.932 110.601 114.554 -0.035 0.000 3.051 14 T HA 0.257 4.607 4.350 -0.000 0.000 0.254 14 T C 1.101 175.720 174.700 -0.134 0.000 0.916 14 T CA 0.330 62.396 62.100 -0.057 0.000 0.894 14 T CB 0.063 68.897 68.868 -0.056 0.000 1.251 14 T HN 0.177 nan 8.240 nan 0.000 0.517 15 E N 1.818 121.867 120.200 -0.251 0.000 2.035 15 E HA -0.008 4.342 4.350 -0.000 0.000 0.204 15 E C -0.383 175.746 176.600 -0.785 0.000 1.025 15 E CA 1.560 57.585 56.400 -0.624 0.000 0.835 15 E CB -0.263 28.920 29.700 -0.860 0.000 0.764 15 E HN 0.631 nan 8.360 nan 0.000 0.457 16 F N 0.618 120.578 119.950 0.018 0.000 2.449 16 F HA 0.343 4.870 4.527 -0.000 0.000 0.344 16 F C -2.267 173.572 175.800 0.065 0.000 1.180 16 F CA -2.757 55.241 58.000 -0.004 0.000 1.209 16 F CB 0.727 39.728 39.000 0.002 0.000 1.440 16 F HN -0.161 nan 8.300 nan 0.000 0.526 17 P HA 0.244 nan 4.420 nan 0.000 0.286 17 P C -0.688 176.824 177.300 0.353 0.000 1.269 17 P CA -0.416 62.811 63.100 0.211 0.000 0.787 17 P CB 2.263 34.044 31.700 0.136 0.000 0.920 18 V N 3.548 123.638 119.914 0.294 0.000 2.357 18 V HA 0.702 4.822 4.120 -0.000 0.000 0.284 18 V C 0.329 176.463 176.094 0.068 0.000 1.018 18 V CA -0.202 62.245 62.300 0.244 0.000 0.841 18 V CB 0.827 32.758 31.823 0.179 0.000 0.991 18 V HN 0.732 nan 8.190 nan 0.000 0.437 19 G N 3.911 112.711 108.800 0.000 0.000 2.535 19 G HA2 0.385 4.344 3.960 -0.000 0.000 0.303 19 G HA3 0.385 4.344 3.960 -0.000 0.000 0.303 19 G C 1.069 175.936 174.900 -0.055 0.000 1.237 19 G CA 0.183 45.278 45.100 -0.009 0.000 0.986 19 G HN 1.184 nan 8.290 nan 0.000 0.494 20 S N 0.180 115.875 115.700 -0.007 0.000 2.368 20 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 20 S C 1.988 176.583 174.600 -0.009 0.000 1.030 20 S CA 1.726 59.935 58.200 0.015 0.000 0.999 20 S CB -0.488 62.740 63.200 0.048 0.000 0.844 20 S HN 0.753 nan 8.310 nan 0.000 0.459 21 N N 2.857 121.542 118.700 -0.026 0.000 2.216 21 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 21 N C 1.179 176.617 175.510 -0.119 0.000 1.017 21 N CA 1.603 54.635 53.050 -0.030 0.000 0.861 21 N CB -1.124 37.360 38.487 -0.006 0.000 0.986 21 N HN 0.645 nan 8.380 nan 0.000 0.428 22 N N 0.700 119.255 118.700 -0.242 0.000 2.142 22 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 22 N C 0.933 176.180 175.510 -0.438 0.000 1.023 22 N CA 1.294 54.052 53.050 -0.486 0.000 0.852 22 N CB -0.065 37.850 38.487 -0.954 0.000 0.998 22 N HN 0.177 nan 8.380 nan 0.000 0.424 23 D N -0.181 120.004 120.400 -0.358 0.000 2.162 23 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 23 D C 2.112 178.119 176.300 -0.488 0.000 0.967 23 D CA 0.689 54.395 54.000 -0.490 0.000 0.840 23 D CB -0.564 40.023 40.800 -0.354 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.756 109.468 108.800 -0.146 0.000 2.440 24 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 24 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 24 G C 1.654 176.535 174.900 -0.032 0.000 1.154 24 G CA 0.716 45.833 45.100 0.028 0.000 0.767 24 G HN 0.257 nan 8.290 nan 0.000 0.552 25 K N -0.407 119.936 120.400 -0.095 0.000 2.057 25 K HA 0.039 4.359 4.320 -0.000 0.000 0.206 25 K C 2.428 178.954 176.600 -0.122 0.000 1.050 25 K CA 0.998 57.234 56.287 -0.086 0.000 0.935 25 K CB -0.257 32.197 32.500 -0.076 0.000 0.715 25 K HN 0.326 nan 8.250 nan 0.000 0.439 26 L N 0.152 121.241 121.223 -0.224 0.000 1.994 26 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 26 L C 2.010 178.785 176.870 -0.158 0.000 1.071 26 L CA 1.688 56.380 54.840 -0.246 0.000 0.745 26 L CB -0.524 41.297 42.059 -0.397 0.000 0.892 26 L HN 0.092 nan 8.230 nan 0.000 0.431 27 Y N -0.323 119.934 120.300 -0.071 0.000 2.207 27 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 27 Y C 2.572 178.429 175.900 -0.073 0.000 1.156 27 Y CA 1.747 59.807 58.100 -0.067 0.000 1.182 27 Y CB -0.899 37.527 38.460 -0.056 0.000 0.979 27 Y HN 0.232 nan 8.280 nan 0.000 0.521 28 M N -1.207 118.422 119.600 0.048 0.000 2.117 28 M HA -0.264 4.216 4.480 -0.000 0.000 0.262 28 M C 2.122 178.399 176.300 -0.039 0.000 1.065 28 M CA 1.796 57.072 55.300 -0.039 0.000 1.114 28 M CB -0.374 32.147 32.600 -0.131 0.000 1.361 28 M HN 0.285 nan 8.290 nan 0.000 0.408 29 M N -0.304 119.275 119.600 -0.034 0.000 2.200 29 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 29 M C 1.985 178.275 176.300 -0.016 0.000 1.066 29 M CA 1.347 56.629 55.300 -0.029 0.000 1.127 29 M CB -0.295 32.284 32.600 -0.034 0.000 1.379 29 M HN 0.248 nan 8.290 nan 0.000 0.420 30 L N -1.206 120.016 121.223 -0.001 0.000 2.027 30 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 30 L C 2.579 179.451 176.870 0.003 0.000 1.074 30 L CA 1.381 56.226 54.840 0.008 0.000 0.745 30 L CB -0.851 41.231 42.059 0.039 0.000 0.898 30 L HN 0.277 nan 8.230 nan 0.000 0.433 31 T N -1.046 113.510 114.554 0.004 0.000 3.067 31 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 31 T C 1.080 175.769 174.700 -0.018 0.000 1.105 31 T CA 0.737 62.831 62.100 -0.011 0.000 1.104 31 T CB -0.179 68.679 68.868 -0.017 0.000 0.925 31 T HN 0.602 nan 8.240 nan 0.000 0.498 32 G N 2.545 111.332 108.800 -0.021 0.000 2.326 32 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.286 32 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.286 32 G C -0.135 174.746 174.900 -0.031 0.000 1.096 32 G CA 0.462 45.547 45.100 -0.024 0.000 1.003 32 G HN 0.788 nan 8.290 nan 0.000 0.503 33 M N -1.092 118.479 119.600 -0.049 0.000 2.662 33 M HA 0.871 5.351 4.480 -0.000 0.000 0.310 33 M C -0.184 176.053 176.300 -0.105 0.000 1.204 33 M CA -0.911 54.352 55.300 -0.062 0.000 0.891 33 M CB 1.855 34.417 32.600 -0.064 0.000 1.732 33 M HN 0.126 nan 8.290 nan 0.000 0.467 34 D N 0.222 120.568 120.400 -0.090 0.000 2.627 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 34 D C -0.105 176.100 176.300 -0.158 0.000 1.164 34 D CA -0.380 53.552 54.000 -0.114 0.000 1.087 34 D CB 0.158 40.964 40.800 0.011 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.046 119.276 120.300 0.037 0.000 2.529 35 Y HA 0.218 4.768 4.550 -0.000 0.000 0.290 35 Y C 1.951 177.882 175.900 0.053 0.000 1.177 35 Y CA 0.155 58.282 58.100 0.046 0.000 1.305 35 Y CB 0.123 38.607 38.460 0.040 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.355 119.237 120.500 0.154 0.000 2.265 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.194 36 R C 0.752 177.106 176.300 0.090 0.000 0.931 36 R CA 0.453 56.624 56.100 0.118 0.000 1.032 36 R CB 0.384 30.740 30.300 0.094 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.723 115.313 114.554 0.061 0.000 2.940 37 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 37 T C -0.814 173.903 174.700 0.028 0.000 1.045 37 T CA -0.798 61.326 62.100 0.041 0.000 1.018 37 T CB 1.161 70.041 68.868 0.020 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.140 120.440 120.570 0.016 0.000 3.264 38 I HA 0.721 4.891 4.170 -0.000 0.000 0.315 38 I C -1.352 174.735 176.117 -0.050 0.000 1.154 38 I CA -1.404 59.886 61.300 -0.018 0.000 0.962 38 I CB 1.935 39.925 38.000 -0.015 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.744 123.188 120.500 -0.093 0.000 2.388 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 39 R C -0.745 175.457 176.300 -0.163 0.000 0.959 39 R CA -0.543 55.495 56.100 -0.104 0.000 0.851 39 R CB 1.553 31.800 30.300 -0.087 0.000 1.168 39 R HN 0.671 nan 8.270 nan 0.000 0.472 40 R N 2.459 122.863 120.500 -0.160 0.000 2.621 40 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 40 R C -1.285 174.872 176.300 -0.240 0.000 0.969 40 R CA -0.735 55.236 56.100 -0.216 0.000 0.887 40 R CB 1.826 32.027 30.300 -0.165 0.000 1.180 40 R HN 0.376 nan 8.270 nan 0.000 0.450 41 K N 2.276 122.464 120.400 -0.354 0.000 2.535 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.250 41 K C -1.901 174.276 176.600 -0.705 0.000 0.948 41 K CA -0.444 55.501 56.287 -0.570 0.000 0.796 41 K CB 1.494 33.494 32.500 -0.833 0.000 1.216 41 K HN 0.506 nan 8.250 nan 0.000 0.432 42 D N 4.066 124.170 120.400 -0.493 0.000 2.396 42 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 42 D C 0.007 176.117 176.300 -0.316 0.000 1.121 42 D CA -0.188 53.629 54.000 -0.304 0.000 0.853 42 D CB 0.404 41.151 40.800 -0.088 0.000 1.043 42 D HN 0.561 nan 8.370 nan 0.000 0.500 43 W N 1.975 123.288 121.300 0.022 0.000 2.518 43 W HA -0.012 4.648 4.660 -0.000 0.000 0.273 43 W C 0.622 177.153 176.519 0.019 0.000 1.247 43 W CA -0.095 57.259 57.345 0.016 0.000 1.288 43 W CB 0.160 29.628 29.460 0.014 0.000 1.107 43 W HN 0.247 nan 8.180 nan 0.000 0.586 44 S N -1.044 114.778 115.700 0.202 0.000 2.619 44 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 44 S C -0.452 174.197 174.600 0.082 0.000 1.150 44 S CA -0.974 57.301 58.200 0.125 0.000 0.978 44 S CB 1.518 64.794 63.200 0.126 0.000 1.041 44 S HN -0.098 nan 8.310 nan 0.000 0.485 45 S N 4.113 119.841 115.700 0.046 0.000 2.563 45 S HA 0.233 4.703 4.470 -0.000 0.000 0.294 45 S C -2.251 172.354 174.600 0.009 0.000 1.279 45 S CA -0.195 58.017 58.200 0.021 0.000 1.069 45 S CB -0.406 62.796 63.200 0.004 0.000 0.828 45 S HN 0.642 nan 8.310 nan 0.000 0.497 46 P HA 0.244 nan 4.420 nan 0.000 0.276 46 P C -0.646 176.581 177.300 -0.121 0.000 1.230 46 P CA -0.355 62.681 63.100 -0.107 0.000 0.776 46 P CB 0.349 31.866 31.700 -0.304 0.000 0.888 47 L N 3.618 124.780 121.223 -0.102 0.000 2.397 47 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 47 L C 0.757 177.563 176.870 -0.106 0.000 1.148 47 L CA -0.074 54.719 54.840 -0.079 0.000 0.825 47 L CB 0.240 42.273 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.372 120.023 118.700 -0.081 0.000 2.479 48 N HA 0.292 5.032 4.740 -0.000 0.000 0.261 48 N C -1.050 174.429 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.944 40.385 38.487 -0.077 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.227 115.754 114.554 -0.045 0.000 2.963 49 T HA 0.568 4.918 4.350 -0.000 0.000 0.343 49 T C 0.857 175.541 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.949 62.100 -0.030 0.000 1.016 49 T CB 1.027 69.881 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.459 126.264 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.690 178.260 177.584 -0.024 0.000 1.849 50 A CA 0.944 52.968 52.037 -0.021 0.000 0.713 50 A CB -1.487 17.505 19.000 -0.014 0.000 1.360 50 A HN 0.722 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.018 0.000 2.998 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.234 51 L C -0.035 176.826 176.870 -0.015 0.000 1.350 51 L CA -0.093 54.737 54.840 -0.017 0.000 1.202 51 L CB -0.734 41.319 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.145 118.541 118.700 -0.024 0.000 2.331 52 N HA 0.354 5.093 4.740 -0.000 0.000 0.280 52 N C -1.548 173.931 175.510 -0.052 0.000 1.155 52 N CA -0.331 52.706 53.050 -0.023 0.000 0.822 52 N CB 3.528 42.008 38.487 -0.011 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.830 121.704 119.914 -0.067 0.000 2.409 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 53 V C -0.715 175.266 176.094 -0.188 0.000 1.017 53 V CA -0.434 61.765 62.300 -0.168 0.000 0.841 53 V CB 1.392 33.071 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.553 125.250 119.800 -0.173 0.000 2.331 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 54 Q C -1.601 174.320 176.000 -0.132 0.000 0.957 54 Q CA -0.632 55.124 55.803 -0.078 0.000 0.923 54 Q CB 1.016 29.742 28.738 -0.019 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.235 123.573 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.552 4.550 -0.000 0.000 0.351 55 Y C 1.822 177.760 175.900 0.064 0.000 1.042 55 Y CA 0.064 58.207 58.100 0.072 0.000 1.333 55 Y CB 0.671 39.191 38.460 0.100 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.055 113.588 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 56 T C 0.659 175.446 174.700 0.145 0.000 1.049 56 T CA 1.685 63.855 62.100 0.117 0.000 1.162 56 T CB -0.135 68.781 68.868 0.081 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.854 119.665 118.700 0.185 0.000 2.747 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.262 57 N C -2.106 173.574 175.510 0.284 0.000 1.261 57 N CA -0.319 52.871 53.050 0.234 0.000 0.809 57 N CB 1.407 40.040 38.487 0.243 0.000 1.450 57 N HN 0.277 nan 8.380 nan 0.000 0.560 58 T N 1.132 115.801 114.554 0.192 0.000 2.881 58 T HA 0.444 4.793 4.350 -0.000 0.000 0.291 58 T C -0.595 174.076 174.700 -0.049 0.000 0.990 58 T CA -0.441 61.683 62.100 0.040 0.000 0.976 58 T CB 1.038 69.922 68.868 0.026 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.197 118.872 115.700 -0.042 0.000 2.480 59 S HA 0.666 5.136 4.470 -0.000 0.000 0.286 59 S C -0.182 174.185 174.600 -0.388 0.000 1.180 59 S CA -0.673 57.448 58.200 -0.133 0.000 1.075 59 S CB 0.349 63.763 63.200 0.356 0.000 0.996 59 S HN 0.540 nan 8.310 nan 0.000 0.487 60 I N 2.967 123.066 120.570 -0.786 0.000 2.582 60 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 60 I C -0.993 174.563 176.117 -0.935 0.000 1.066 60 I CA -0.600 60.155 61.300 -0.909 0.000 1.053 60 I CB 1.880 39.187 38.000 -1.155 0.000 1.241 60 I HN 0.479 nan 8.210 nan 0.000 0.421 61 I N 5.480 125.786 120.570 -0.439 0.000 2.388 61 I HA 0.519 4.689 4.170 -0.000 0.000 0.281 61 I C 0.040 176.084 176.117 -0.121 0.000 1.046 61 I CA -0.305 60.871 61.300 -0.206 0.000 1.187 61 I CB 1.243 39.202 38.000 -0.069 0.000 1.351 61 I HN 0.583 nan 8.210 nan 0.000 0.472 62 A N 4.294 127.110 122.820 -0.007 0.000 2.273 62 A HA 0.673 4.992 4.320 -0.000 0.000 0.315 62 A C 0.955 178.627 177.584 0.146 0.000 1.256 62 A CA -0.068 52.037 52.037 0.113 0.000 0.851 62 A CB 0.750 19.903 19.000 0.255 0.000 1.172 62 A HN 1.063 nan 8.150 nan 0.000 0.508 63 G N 1.422 110.265 108.800 0.072 0.000 2.249 63 G HA2 0.143 4.103 3.960 -0.000 0.000 0.273 63 G HA3 0.143 4.103 3.960 -0.000 0.000 0.273 63 G C 1.518 176.424 174.900 0.010 0.000 1.036 63 G CA 1.119 46.229 45.100 0.018 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.793 107.015 108.800 0.014 0.000 2.162 64 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 64 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 64 G C 0.376 175.387 174.900 0.184 0.000 0.976 64 G CA 0.789 45.946 45.100 0.096 0.000 0.655 64 G HN 1.095 nan 8.290 nan 0.000 0.533 65 R N -0.338 120.264 120.500 0.170 0.000 2.295 65 R HA 0.472 4.812 4.340 -0.000 0.000 0.324 65 R C -0.609 175.827 176.300 0.226 0.000 0.968 65 R CA -1.045 55.187 56.100 0.220 0.000 0.837 65 R CB 0.940 31.374 30.300 0.222 0.000 1.133 65 R HN 0.280 nan 8.270 nan 0.000 0.450 66 Y N 4.590 124.918 120.300 0.046 0.000 2.304 66 Y HA 0.426 4.976 4.550 -0.000 0.000 0.328 66 Y C -0.697 175.256 175.900 0.089 0.000 1.123 66 Y CA -0.675 57.383 58.100 -0.071 0.000 1.218 66 Y CB 0.569 38.944 38.460 -0.142 0.000 1.207 66 Y HN 0.548 nan 8.280 nan 0.000 0.495 67 F N 1.925 121.414 119.950 -0.768 0.000 2.665 67 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 67 F C -1.639 173.759 175.800 -0.670 0.000 1.112 67 F CA -1.251 56.395 58.000 -0.590 0.000 0.972 67 F CB 1.172 40.003 39.000 -0.282 0.000 1.295 67 F HN 0.383 nan 8.300 nan 0.000 0.440 68 E N 3.049 123.097 120.200 -0.253 0.000 2.179 68 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 68 E C -1.292 175.314 176.600 0.009 0.000 0.945 68 E CA -0.975 55.334 56.400 -0.151 0.000 0.792 68 E CB 2.597 32.256 29.700 -0.068 0.000 1.125 68 E HN 0.633 nan 8.360 nan 0.000 0.397 69 L N 4.518 125.753 121.223 0.019 0.000 2.264 69 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 69 L C -0.705 176.226 176.870 0.101 0.000 1.039 69 L CA -0.410 54.470 54.840 0.066 0.000 0.829 69 L CB 0.265 42.344 42.059 0.035 0.000 1.211 69 L HN 0.363 nan 8.230 nan 0.000 0.427 70 L N 4.530 125.806 121.223 0.088 0.000 2.313 70 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 70 L C -0.006 176.916 176.870 0.086 0.000 1.028 70 L CA -0.470 54.422 54.840 0.086 0.000 0.871 70 L CB 0.602 42.696 42.059 0.060 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.072 119.834 118.700 0.103 0.000 2.740 71 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 71 N C -0.309 175.260 175.510 0.097 0.000 1.062 71 N CA 0.559 53.663 53.050 0.090 0.000 0.704 71 N CB -0.807 37.716 38.487 0.060 0.000 0.968 71 N HN 0.570 nan 8.380 nan 0.000 0.547 72 E N 0.563 120.849 120.200 0.143 0.000 2.089 72 E HA 0.288 4.638 4.350 -0.000 0.000 0.284 72 E C -0.677 176.037 176.600 0.190 0.000 1.023 72 E CA -0.342 56.149 56.400 0.151 0.000 0.819 72 E CB 0.609 30.401 29.700 0.155 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.394 118.022 114.554 0.122 0.000 2.856 73 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 73 T C -0.375 174.395 174.700 0.116 0.000 0.980 73 T CA -0.665 61.492 62.100 0.096 0.000 1.091 73 T CB 1.047 69.945 68.868 0.049 0.000 0.936 73 T HN 0.220 nan 8.240 nan 0.000 0.503 74 V N 2.568 122.554 119.914 0.120 0.000 2.409 74 V HA 0.618 4.737 4.120 -0.000 0.000 0.291 74 V C 0.489 176.622 176.094 0.065 0.000 1.020 74 V CA -1.236 61.139 62.300 0.125 0.000 0.848 74 V CB 1.236 33.186 31.823 0.212 0.000 0.990 74 V HN 1.133 nan 8.190 nan 0.000 0.430 75 A N 6.371 129.223 122.820 0.054 0.000 2.440 75 A HA 0.683 5.003 4.320 -0.000 0.000 0.251 75 A C -0.435 177.167 177.584 0.030 0.000 1.089 75 A CA 0.039 52.096 52.037 0.034 0.000 0.779 75 A CB 0.052 19.071 19.000 0.031 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.682 122.914 121.223 0.014 0.000 2.333 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 76 L C 0.453 177.328 176.870 0.008 0.000 1.010 76 L CA -0.730 54.115 54.840 0.008 0.000 0.818 76 L CB 1.796 43.848 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.633 121.039 120.400 0.010 0.000 2.205 77 K HA 0.387 4.707 4.320 -0.000 0.000 0.279 77 K C 0.054 176.655 176.600 0.002 0.000 1.027 77 K CA -0.445 55.848 56.287 0.011 0.000 0.932 77 K CB 1.250 33.763 32.500 0.021 0.000 1.032 77 K HN 0.781 nan 8.250 nan 0.000 0.466 78 G N 2.895 111.696 108.800 0.002 0.000 2.343 78 G HA2 0.036 3.996 3.960 -0.000 0.000 0.254 78 G HA3 0.036 3.996 3.960 -0.000 0.000 0.254 78 G C -0.262 174.637 174.900 -0.002 0.000 1.277 78 G CA 0.077 45.176 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.595 119.801 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 79 D C 0.161 176.460 176.300 -0.003 0.000 1.152 79 D CA 1.550 55.546 54.000 -0.007 0.000 0.666 79 D CB -0.915 39.882 40.800 -0.004 0.000 1.037 79 D HN 0.575 nan 8.370 nan 0.000 0.423 80 S N -0.819 114.877 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 80 S C -0.993 173.595 174.600 -0.021 0.000 1.155 80 S CA -0.692 57.508 58.200 -0.000 0.000 0.827 80 S CB 1.777 64.986 63.200 0.016 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.777 124.680 119.914 -0.018 0.000 2.299 81 V HA 0.363 4.482 4.120 -0.000 0.000 0.255 81 V C 0.228 176.253 176.094 -0.115 0.000 1.100 81 V CA -0.767 61.477 62.300 -0.094 0.000 0.938 81 V CB -0.088 31.678 31.823 -0.094 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.292 121.912 118.700 -0.133 0.000 2.525 82 N HA 0.304 5.044 4.740 -0.000 0.000 0.271 82 N C -1.030 174.340 175.510 -0.233 0.000 1.194 82 N CA -0.022 52.986 53.050 -0.070 0.000 0.964 82 N CB 1.322 39.786 38.487 -0.039 0.000 1.126 82 N HN 0.511 nan 8.380 nan 0.000 0.452 83 Y N 1.562 121.845 120.300 -0.028 0.000 2.376 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 83 Y C 0.171 175.957 175.900 -0.190 0.000 0.970 83 Y CA -0.914 57.114 58.100 -0.120 0.000 1.248 83 Y CB 0.966 39.413 38.460 -0.021 0.000 1.117 83 Y HN 0.239 nan 8.280 nan 0.000 0.476 84 I N 4.342 124.749 120.570 -0.271 0.000 2.379 84 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 84 I C -0.097 175.692 176.117 -0.547 0.000 1.063 84 I CA -0.352 60.732 61.300 -0.360 0.000 1.351 84 I CB -0.431 37.280 38.000 -0.481 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.662 122.717 119.070 -0.025 0.000 2.529 85 H HA 0.678 5.234 4.556 -0.000 0.000 0.348 85 H C -0.022 175.485 175.328 0.299 0.000 1.152 85 H CA -0.607 55.525 56.048 0.140 0.000 1.202 85 H CB 1.811 31.631 29.762 0.096 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.946 126.055 122.820 0.481 0.000 2.249 86 A HA 0.324 4.644 4.320 -0.000 0.000 0.314 86 A C -0.602 177.081 177.584 0.165 0.000 1.290 86 A CA -0.897 51.319 52.037 0.300 0.000 0.893 86 A CB -0.038 19.146 19.000 0.308 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.825 121.559 118.700 0.057 0.000 2.469 87 N HA 0.394 5.134 4.740 -0.000 0.000 0.253 87 N C -1.070 174.409 175.510 -0.051 0.000 0.970 87 N CA -0.020 53.041 53.050 0.019 0.000 0.940 87 N CB 1.548 40.044 38.487 0.015 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.160 121.715 120.570 -0.026 0.000 2.330 88 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 88 I C -0.231 175.873 176.117 -0.021 0.000 1.025 88 I CA -0.565 60.708 61.300 -0.044 0.000 1.197 88 I CB 0.989 38.984 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.487 126.866 120.400 -0.034 0.000 2.461 89 D HA 0.324 4.964 4.640 -0.000 0.000 0.240 89 D C 0.759 177.048 176.300 -0.019 0.000 1.094 89 D CA -0.396 53.591 54.000 -0.022 0.000 0.868 89 D CB 1.290 42.076 40.800 -0.024 0.000 1.062 89 D HN 0.398 nan 8.370 nan 0.000 0.530 90 L N 2.206 123.424 121.223 -0.008 0.000 2.265 90 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 90 L C 2.428 179.296 176.870 -0.002 0.000 1.117 90 L CA 1.441 56.281 54.840 -0.001 0.000 0.782 90 L CB -0.644 41.421 42.059 0.009 0.000 0.914 90 L HN 0.511 nan 8.230 nan 0.000 0.441 91 T N -3.371 111.180 114.554 -0.006 0.000 2.867 91 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 91 T C 1.144 175.840 174.700 -0.006 0.000 1.057 91 T CA 0.516 62.613 62.100 -0.005 0.000 1.136 91 T CB -0.218 68.646 68.868 -0.007 0.000 0.874 91 T HN 0.206 nan 8.240 nan 0.000 0.466 92 Q N 3.029 122.822 119.800 -0.011 0.000 2.664 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.223 92 Q C 1.476 177.468 176.000 -0.012 0.000 1.298 92 Q CA 0.375 56.170 55.803 -0.013 0.000 0.965 92 Q CB 0.239 28.964 28.738 -0.021 0.000 1.510 92 Q HN 0.768 nan 8.270 nan 0.000 0.567 93 T N -1.979 112.572 114.554 -0.005 0.000 2.833 93 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 93 T C 1.658 176.357 174.700 -0.002 0.000 1.054 93 T CA 1.196 63.296 62.100 -0.000 0.000 1.135 93 T CB 0.135 69.006 68.868 0.005 0.000 0.869 93 T HN 0.424 nan 8.240 nan 0.000 0.466 94 A N 2.239 125.056 122.820 -0.005 0.000 1.903 94 A HA 0.172 4.491 4.320 -0.000 0.000 0.213 94 A C 1.406 178.981 177.584 -0.014 0.000 1.185 94 A CA 0.490 52.524 52.037 -0.006 0.000 0.628 94 A CB -0.021 18.977 19.000 -0.004 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.446 95 N N -0.071 118.615 118.700 -0.023 0.000 2.790 95 N HA 0.195 4.935 4.740 -0.000 0.000 0.256 95 N C -2.437 173.039 175.510 -0.056 0.000 1.409 95 N CA -0.971 52.055 53.050 -0.040 0.000 0.799 95 N CB 1.667 40.133 38.487 -0.035 0.000 1.170 95 N HN 0.228 nan 8.380 nan 0.000 0.507 96 P HA -0.035 nan 4.420 nan 0.000 0.217 96 P C 0.560 177.781 177.300 -0.132 0.000 1.151 96 P CA 0.723 63.778 63.100 -0.076 0.000 0.828 96 P CB 0.621 32.288 31.700 -0.055 0.000 0.788 97 V N 1.564 121.347 119.914 -0.218 0.000 2.432 97 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 97 V C 0.521 176.469 176.094 -0.244 0.000 1.043 97 V CA -0.225 61.857 62.300 -0.362 0.000 0.925 97 V CB 0.974 32.305 31.823 -0.821 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.314 120.908 115.700 -0.177 0.000 2.549 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.105 173.479 174.600 -0.027 0.000 1.109 98 S CA -0.898 57.254 58.200 -0.081 0.000 0.905 98 S CB 1.715 64.889 63.200 -0.043 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.160 123.401 121.223 0.031 0.000 2.334 99 L HA 0.840 5.180 4.340 -0.000 0.000 0.272 99 L C -0.176 176.760 176.870 0.110 0.000 1.020 99 L CA -0.582 54.325 54.840 0.111 0.000 0.812 99 L CB 2.138 44.291 42.059 0.158 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.665 116.453 115.700 0.146 0.000 2.543 100 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 100 S C -0.914 173.781 174.600 0.158 0.000 1.148 100 S CA -0.817 57.458 58.200 0.126 0.000 0.914 100 S CB 1.853 65.109 63.200 0.093 0.000 1.096 100 S HN 0.722 nan 8.310 nan 0.000 0.471 101 A N 2.448 125.341 122.820 0.122 0.000 2.260 101 A HA 0.687 5.007 4.320 -0.000 0.000 0.312 101 A C -0.008 177.660 177.584 0.140 0.000 1.321 101 A CA -0.523 51.586 52.037 0.120 0.000 0.928 101 A CB 0.048 19.091 19.000 0.071 0.000 1.158 101 A HN 0.834 nan 8.150 nan 0.000 0.542 102 E N 0.894 121.230 120.200 0.227 0.000 2.235 102 E HA 0.378 4.728 4.350 -0.000 0.000 0.265 102 E C 1.109 177.848 176.600 0.232 0.000 0.940 102 E CA -0.070 56.441 56.400 0.185 0.000 0.819 102 E CB 1.372 31.142 29.700 0.117 0.000 1.206 102 E HN 0.719 nan 8.360 nan 0.000 0.409 103 T N -1.081 113.560 114.554 0.144 0.000 2.708 103 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 103 T C 0.811 175.624 174.700 0.188 0.000 1.037 103 T CA 0.790 62.980 62.100 0.149 0.000 1.146 103 T CB 0.035 68.944 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.792 123.607 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.457 176.793 177.584 -0.557 0.000 1.147 104 A CA -0.893 50.928 52.037 -0.359 0.000 0.775 104 A CB 0.899 19.779 19.000 -0.201 0.000 1.340 104 A HN 0.232 nan 8.150 nan 0.000 0.427 105 N N 1.730 119.907 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.835 174.630 175.510 -0.074 0.000 1.208 105 N CA 0.121 52.947 53.050 -0.374 0.000 0.951 105 N CB -0.055 38.226 38.487 -0.344 0.000 1.227 105 N HN 0.493 nan 8.380 nan 0.000 0.488 106 N N 1.867 120.575 118.700 0.014 0.000 2.671 106 N HA 0.040 4.779 4.740 -0.000 0.000 0.303 106 N C -0.722 174.748 175.510 -0.067 0.000 1.351 106 N CA -0.108 52.854 53.050 -0.148 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.311 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.575 117.332 115.700 0.096 0.000 2.443 107 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 107 S C 1.469 176.104 174.600 0.057 0.000 1.206 107 S CA -0.594 57.680 58.200 0.125 0.000 1.074 107 S CB 0.395 63.681 63.200 0.143 0.000 0.963 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.995 121.721 118.700 0.043 0.000 2.336 108 N HA 0.085 4.825 4.740 -0.000 0.000 0.177 108 N C 1.122 176.650 175.510 0.030 0.000 1.018 108 N CA 0.741 53.802 53.050 0.018 0.000 0.878 108 N CB -0.647 37.835 38.487 -0.008 0.000 0.997 108 N HN 0.730 nan 8.380 nan 0.000 0.433 109 G N -0.253 108.587 108.800 0.067 0.000 2.246 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G C -0.379 174.508 174.900 -0.022 0.000 1.055 109 G CA 0.284 45.443 45.100 0.099 0.000 0.851 109 G HN 0.358 nan 8.290 nan 0.000 0.500 110 V N 0.901 120.761 119.914 -0.090 0.000 2.521 110 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 110 V C 0.879 176.648 176.094 -0.541 0.000 1.034 110 V CA -0.177 61.997 62.300 -0.209 0.000 1.045 110 V CB 1.484 33.237 31.823 -0.116 0.000 0.974 110 V HN 0.429 nan 8.190 nan 0.000 0.480 111 D N 4.840 124.845 120.400 -0.658 0.000 2.367 111 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 111 D C 1.054 177.080 176.300 -0.457 0.000 1.300 111 D CA -0.074 53.337 54.000 -0.982 0.000 0.959 111 D CB 0.707 41.212 40.800 -0.492 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.974 121.338 120.570 -0.343 0.000 2.703 112 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 112 I C 1.452 177.583 176.117 0.022 0.000 1.151 112 I CA 0.026 61.286 61.300 -0.067 0.000 1.470 112 I CB -0.090 37.921 38.000 0.018 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.884 120.651 118.700 0.111 0.000 2.331 113 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 113 N C 1.205 176.750 175.510 0.059 0.000 1.019 113 N CA 1.131 54.248 53.050 0.112 0.000 0.881 113 N CB -0.253 38.339 38.487 0.175 0.000 0.972 113 N HN 0.595 nan 8.380 nan 0.000 0.435 114 N N -0.189 118.534 118.700 0.038 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.096 176.604 175.510 -0.003 0.000 1.040 114 N CA 0.425 53.488 53.050 0.021 0.000 0.911 114 N CB 0.432 38.936 38.487 0.028 0.000 1.259 114 N HN 0.059 nan 8.380 nan 0.000 0.438 115 G N 0.483 109.262 108.800 -0.035 0.000 2.820 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C -0.265 174.610 174.900 -0.043 0.000 1.323 115 G CA -0.262 44.815 45.100 -0.039 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.805 113.873 115.700 -0.037 0.000 2.669 116 S HA 0.845 5.315 4.470 -0.000 0.000 0.270 116 S C 0.438 175.011 174.600 -0.046 0.000 1.225 116 S CA 0.310 58.490 58.200 -0.032 0.000 0.991 116 S CB 1.234 64.421 63.200 -0.021 0.000 0.987 116 S HN 2.466 nan 8.310 nan 0.000 0.552 117 G N -1.078 107.700 108.800 -0.037 0.000 2.371 117 G HA2 0.222 4.182 3.960 -0.000 0.000 0.663 117 G HA3 0.222 4.182 3.960 -0.000 0.000 0.663 117 G C -1.454 173.426 174.900 -0.033 0.000 1.311 117 G CA -0.495 44.581 45.100 -0.040 0.000 0.985 117 G HN 1.418 nan 8.290 nan 0.000 0.566 118 V N 0.521 120.417 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.741 4.120 -0.000 0.000 0.283 118 V C 0.265 176.353 176.094 -0.011 0.000 1.023 118 V CA -0.694 61.594 62.300 -0.019 0.000 0.857 118 V CB 1.330 33.141 31.823 -0.019 0.000 0.985 118 V HN 0.981 nan 8.190 nan 0.000 0.443 119 L N 6.296 127.526 121.223 0.012 0.000 2.260 119 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 119 L C -0.040 176.874 176.870 0.073 0.000 1.057 119 L CA 0.291 55.159 54.840 0.047 0.000 0.811 119 L CB 0.407 42.526 42.059 0.100 0.000 1.184 119 L HN 0.574 nan 8.230 nan 0.000 0.429 120 K N 4.600 125.046 120.400 0.077 0.000 2.274 120 K HA 0.711 5.031 4.320 -0.000 0.000 0.262 120 K C -1.591 175.127 176.600 0.197 0.000 0.961 120 K CA -0.734 55.619 56.287 0.109 0.000 0.833 120 K CB 2.490 34.993 32.500 0.005 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.589 123.689 119.914 0.309 0.000 2.697 121 V HA 0.170 4.290 4.120 -0.000 0.000 0.300 121 V C -1.100 175.182 176.094 0.314 0.000 1.115 121 V CA -0.832 61.651 62.300 0.305 0.000 0.912 121 V CB 1.451 33.407 31.823 0.223 0.000 1.024 121 V HN 1.046 nan 8.190 nan 0.000 0.431 122 C N 6.951 126.333 119.300 0.136 0.000 2.593 122 C HA 0.569 5.029 4.460 -0.000 0.000 0.409 122 C C 1.179 176.193 174.990 0.039 0.000 1.304 122 C CA 0.386 59.275 59.018 -0.216 0.000 2.007 122 C CB -0.377 27.157 27.740 -0.344 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.244 121.140 119.950 -0.091 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.038 175.738 175.800 -0.040 0.000 1.026 123 F CA -0.354 57.614 58.000 -0.053 0.000 1.188 123 F CB -0.021 38.942 39.000 -0.062 0.000 0.999 123 F HN 0.404 nan 8.300 nan 0.000 0.605 124 D N 0.909 120.994 120.400 -0.525 0.000 2.964 124 D HA 0.516 5.155 4.640 -0.000 0.000 0.234 124 D C -1.224 174.887 176.300 -0.316 0.000 1.223 124 D CA -0.233 53.582 54.000 -0.309 0.000 0.889 124 D CB 2.456 43.124 40.800 -0.219 0.000 1.609 124 D HN 0.144 nan 8.370 nan 0.000 0.523 125 I N 2.494 122.921 120.570 -0.238 0.000 2.330 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 125 I C -0.492 175.467 176.117 -0.264 0.000 1.001 125 I CA -0.966 60.124 61.300 -0.350 0.000 1.193 125 I CB 1.707 39.470 38.000 -0.395 0.000 1.345 125 I HN 0.017 nan 8.210 nan 0.000 0.461 126 V N 5.042 124.800 119.914 -0.261 0.000 2.334 126 V HA 0.301 4.420 4.120 -0.000 0.000 0.281 126 V C 0.191 176.185 176.094 -0.166 0.000 1.016 126 V CA -0.449 61.748 62.300 -0.172 0.000 0.832 126 V CB 1.388 33.136 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.220 118.693 114.554 -0.135 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.377 175.033 174.700 -0.073 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.105 0.000 1.030 127 T CB 0.837 69.650 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.017 114.502 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 128 T C 0.259 174.941 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.162 62.100 -0.042 0.000 1.017 128 T CB 1.741 70.586 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.027 115.712 115.700 -0.025 0.000 2.753 129 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 129 S C 1.643 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.563 63.752 63.200 -0.017 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.234 109.028 108.800 -0.011 0.000 2.422 130 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 130 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 130 G C 1.340 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.389 46.485 45.100 -0.008 0.000 0.775 130 G HN 0.909 nan 8.290 nan 0.000 0.545 131 T N -2.104 112.443 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.246 131 T C 1.252 175.944 174.700 -0.015 0.000 1.036 131 T CA 1.065 63.158 62.100 -0.011 0.000 1.160 131 T CB 0.086 68.948 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.444 109.233 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 132 G C -1.364 173.518 174.900 -0.030 0.000 1.283 132 G CA -0.581 44.504 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.368 121.260 119.914 -0.038 0.000 2.521 133 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 133 V C 1.690 177.758 176.094 -0.043 0.000 1.034 133 V CA 0.912 63.184 62.300 -0.047 0.000 1.045 133 V CB 0.626 32.413 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.613 115.140 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.504 4.350 -0.000 0.000 0.243 134 T C 0.652 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.250 69.097 68.868 -0.035 0.000 0.876 134 T HN 0.819 nan 8.240 nan 0.000 0.449 135 S N -0.424 115.244 115.700 -0.053 0.000 2.550 135 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 135 S C -1.099 173.459 174.600 -0.070 0.000 1.145 135 S CA -0.750 57.417 58.200 -0.055 0.000 0.852 135 S CB 1.939 65.110 63.200 -0.049 0.000 1.119 135 S HN 0.325 nan 8.310 nan 0.000 0.465 136 T N 0.915 115.429 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 136 T C -1.528 173.134 174.700 -0.063 0.000 0.995 136 T CA -0.538 61.517 62.100 -0.075 0.000 0.970 136 T CB 1.145 69.971 68.868 -0.071 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.541 125.895 120.400 -0.077 0.000 2.463 137 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 137 K C -2.820 173.748 176.600 -0.053 0.000 0.942 137 K CA -2.239 54.013 56.287 -0.059 0.000 0.814 137 K CB 1.822 34.283 32.500 -0.065 0.000 1.122 137 K HN 0.334 nan 8.250 nan 0.000 0.425 138 P HA 0.194 nan 4.420 nan 0.000 0.286 138 P C -0.195 177.107 177.300 0.004 0.000 1.261 138 P CA -0.626 62.474 63.100 0.000 0.000 0.821 138 P CB 0.706 32.421 31.700 0.024 0.000 1.013 139 I N 2.626 123.207 120.570 0.019 0.000 2.618 139 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 139 I C 0.997 177.133 176.117 0.031 0.000 1.146 139 I CA -0.176 61.143 61.300 0.032 0.000 1.425 139 I CB 0.606 38.635 38.000 0.048 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.126 125.054 119.914 0.023 0.000 2.599 140 V HA 0.033 4.153 4.120 -0.000 0.000 0.300 140 V C 0.342 176.444 176.094 0.013 0.000 1.034 140 V CA -0.608 61.700 62.300 0.014 0.000 1.115 140 V CB -0.163 31.667 31.823 0.011 0.000 0.934 140 V HN 0.741 nan 8.190 nan 0.000 0.485 141 Q N 3.304 123.104 119.800 0.001 0.000 2.423 141 Q HA 0.307 4.646 4.340 -0.000 0.000 0.235 141 Q C 0.071 176.067 176.000 -0.007 0.000 1.100 141 Q CA -0.158 55.641 55.803 -0.007 0.000 0.908 141 Q CB 0.673 29.396 28.738 -0.024 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.534 116.088 114.554 -0.001 0.000 2.814 142 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 142 T C 0.200 174.895 174.700 -0.009 0.000 0.956 142 T CA -0.214 61.885 62.100 -0.002 0.000 1.123 142 T CB 0.587 69.459 68.868 0.007 0.000 0.902 142 T HN 0.299 nan 8.240 nan 0.000 0.528 143 S N 3.002 118.696 115.700 -0.010 0.000 2.532 143 S HA 0.270 4.740 4.470 -0.000 0.000 0.256 143 S C 0.244 174.837 174.600 -0.010 0.000 1.298 143 S CA -0.848 57.343 58.200 -0.014 0.000 1.166 143 S CB 0.535 63.726 63.200 -0.016 0.000 1.022 143 S HN 0.707 nan 8.310 nan 0.000 0.480 144 T N 4.371 118.920 114.554 -0.010 0.000 2.752 144 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 144 T C -0.118 174.577 174.700 -0.008 0.000 0.923 144 T CA -0.033 62.063 62.100 -0.006 0.000 1.112 144 T CB -0.166 68.700 68.868 -0.003 0.000 0.884 144 T HN 0.319 nan 8.240 nan 0.000 0.525 145 L N 2.484 123.703 121.223 -0.007 0.000 2.371 145 L HA 0.458 4.798 4.340 -0.000 0.000 0.262 145 L C 1.158 178.024 176.870 -0.006 0.000 1.006 145 L CA -0.827 54.009 54.840 -0.008 0.000 0.818 145 L CB 1.897 43.950 42.059 -0.009 0.000 1.354 145 L HN 0.393 nan 8.230 nan 0.000 0.415 146 D N -0.205 120.192 120.400 -0.006 0.000 2.146 146 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 146 D C 0.151 176.447 176.300 -0.006 0.000 0.973 146 D CA 1.003 55.001 54.000 -0.005 0.000 0.860 146 D CB 0.707 41.505 40.800 -0.003 0.000 1.015 146 D HN 0.337 nan 8.370 nan 0.000 0.465 147 S N -0.890 114.805 115.700 -0.008 0.000 2.546 147 S HA 0.582 5.052 4.470 -0.000 0.000 0.272 147 S C -1.223 173.371 174.600 -0.010 0.000 1.140 147 S CA -0.719 57.475 58.200 -0.009 0.000 0.920 147 S CB 0.810 64.005 63.200 -0.009 0.000 1.083 147 S HN 0.077 nan 8.310 nan 0.000 0.476 148 I N 3.094 123.657 120.570 -0.012 0.000 2.389 148 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 148 I C -0.094 176.015 176.117 -0.014 0.000 0.999 148 I CA -0.467 60.826 61.300 -0.012 0.000 1.129 148 I CB 2.048 40.040 38.000 -0.013 0.000 1.288 148 I HN 0.536 nan 8.210 nan 0.000 0.444 149 S N 6.277 121.969 115.700 -0.013 0.000 2.512 149 S HA 0.475 4.945 4.470 -0.000 0.000 0.291 149 S C -0.759 173.833 174.600 -0.014 0.000 1.151 149 S CA -0.444 57.748 58.200 -0.014 0.000 1.120 149 S CB 0.543 63.735 63.200 -0.013 0.000 1.029 149 S HN 0.414 nan 8.310 nan 0.000 0.485 150 V N 5.362 125.267 119.914 -0.015 0.000 2.815 150 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 150 V C 0.440 176.525 176.094 -0.015 0.000 1.064 150 V CA -0.640 61.652 62.300 -0.014 0.000 0.952 150 V CB 1.961 33.776 31.823 -0.014 0.000 1.020 150 V HN 0.891 nan 8.190 nan 0.000 0.439 151 N N 2.265 120.957 118.700 -0.013 0.000 2.176 151 N HA 0.102 4.842 4.740 -0.000 0.000 0.187 151 N C -0.210 175.292 175.510 -0.014 0.000 1.043 151 N CA 0.903 53.945 53.050 -0.013 0.000 0.851 151 N CB 0.241 38.721 38.487 -0.012 0.000 1.018 151 N HN 0.714 nan 8.380 nan 0.000 0.436 152 D N -0.069 120.324 120.400 -0.013 0.000 2.601 152 D HA 0.373 5.013 4.640 -0.000 0.000 0.230 152 D C -0.671 175.622 176.300 -0.012 0.000 1.106 152 D CA -0.262 53.731 54.000 -0.012 0.000 0.873 152 D CB 3.006 43.799 40.800 -0.011 0.000 1.515 152 D HN -0.059 nan 8.370 nan 0.000 0.468 153 M N 0.533 120.126 119.600 -0.012 0.000 2.501 153 M HA 0.311 4.790 4.480 -0.000 0.000 0.293 153 M C -1.641 174.653 176.300 -0.010 0.000 1.192 153 M CA -0.338 54.955 55.300 -0.011 0.000 0.886 153 M CB 2.616 35.209 32.600 -0.012 0.000 1.710 153 M HN 0.180 nan 8.290 nan 0.000 0.457 154 T N 2.675 117.223 114.554 -0.010 0.000 2.890 154 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 154 T C -1.098 173.597 174.700 -0.009 0.000 0.993 154 T CA -0.525 61.570 62.100 -0.009 0.000 0.979 154 T CB 1.448 70.311 68.868 -0.008 0.000 0.967 154 T HN 0.391 nan 8.240 nan 0.000 0.441 155 V N 3.417 123.327 119.914 -0.008 0.000 2.384 155 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 155 V C 1.231 177.321 176.094 -0.006 0.000 1.020 155 V CA -0.474 61.822 62.300 -0.007 0.000 0.850 155 V CB 1.562 33.381 31.823 -0.007 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.852 118.548 115.700 -0.007 0.000 2.486 156 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 156 S C 1.282 175.879 174.600 -0.005 0.000 1.011 156 S CA 0.487 58.683 58.200 -0.006 0.000 0.921 156 S CB 0.396 63.591 63.200 -0.008 0.000 0.785 156 S HN 0.808 nan 8.310 nan 0.000 0.517 157 G N 0.825 109.622 108.800 -0.005 0.000 2.766 157 G HA2 0.613 4.573 3.960 -0.000 0.000 0.206 157 G HA3 0.613 4.573 3.960 -0.000 0.000 0.206 157 G C -0.374 174.525 174.900 -0.002 0.000 2.072 157 G CA -0.076 45.022 45.100 -0.003 0.000 0.798 157 G HN 0.469 nan 8.290 nan 0.000 0.703 158 S N -1.128 114.571 115.700 -0.001 0.000 2.543 158 S HA 0.443 4.913 4.470 -0.000 0.000 0.274 158 S C -1.239 173.360 174.600 -0.001 0.000 1.149 158 S CA -0.489 57.711 58.200 -0.001 0.000 0.866 158 S CB 1.610 64.811 63.200 0.001 0.000 1.111 158 S HN 0.376 nan 8.310 nan 0.000 0.457 159 I N 2.122 122.691 120.570 -0.002 0.000 2.331 159 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 159 I C -0.307 175.808 176.117 -0.002 0.000 0.998 159 I CA -0.314 60.984 61.300 -0.003 0.000 1.267 159 I CB 1.047 39.043 38.000 -0.006 0.000 1.386 159 I HN 0.564 nan 8.210 nan 0.000 0.476 160 D N 6.884 127.283 120.400 -0.002 0.000 2.456 160 D HA 0.334 4.974 4.640 -0.000 0.000 0.219 160 D C -0.446 175.852 176.300 -0.003 0.000 1.126 160 D CA -0.414 53.586 54.000 -0.000 0.000 0.890 160 D CB 0.795 41.597 40.800 0.002 0.000 1.025 160 D HN 0.291 nan 8.370 nan 0.000 0.511 161 V N 2.164 122.075 119.914 -0.005 0.000 2.617 161 V HA 0.684 4.803 4.120 -0.000 0.000 0.298 161 V C -2.259 173.829 176.094 -0.009 0.000 1.048 161 V CA -2.057 60.237 62.300 -0.010 0.000 0.964 161 V CB 0.979 32.794 31.823 -0.014 0.000 1.004 161 V HN 0.377 nan 8.190 nan 0.000 0.466 162 P HA 0.294 nan 4.420 nan 0.000 0.267 162 P C -0.611 176.681 177.300 -0.014 0.000 1.209 162 P CA 0.064 63.157 63.100 -0.010 0.000 0.763 162 P CB 0.706 32.397 31.700 -0.015 0.000 0.816 163 V N 4.459 124.374 119.914 0.002 0.000 2.483 163 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 163 V C 0.166 176.283 176.094 0.038 0.000 1.035 163 V CA -0.423 61.885 62.300 0.014 0.000 0.896 163 V CB 1.430 33.269 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.095 121.935 119.800 0.065 0.000 2.304 164 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 164 Q C -0.758 175.458 176.000 0.359 0.000 1.035 164 Q CA -0.515 55.392 55.803 0.174 0.000 0.781 164 Q CB 2.719 31.514 28.738 0.094 0.000 1.261 164 Q HN 0.963 nan 8.270 nan 0.000 0.444 165 T N -0.045 114.681 114.554 0.287 0.000 2.895 165 T HA 0.797 5.146 4.350 -0.000 0.000 0.283 165 T C -0.640 174.071 174.700 0.019 0.000 1.014 165 T CA -0.770 61.439 62.100 0.181 0.000 1.037 165 T CB 1.479 70.398 68.868 0.086 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.527 122.630 121.223 -0.199 0.000 2.513 166 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 166 L C -0.900 175.833 176.870 -0.228 0.000 0.945 166 L CA -0.239 54.357 54.840 -0.407 0.000 0.848 166 L CB 2.732 44.091 42.059 -1.165 0.000 1.334 166 L HN 0.942 nan 8.230 nan 0.000 0.407 167 T N 3.521 117.988 114.554 -0.146 0.000 3.064 167 T HA 0.438 4.788 4.350 -0.000 0.000 0.367 167 T C -0.765 173.906 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.819 69.663 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.480 123.370 119.914 -0.040 0.000 2.406 168 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 168 V C 0.422 176.541 176.094 0.042 0.000 1.043 168 V CA -0.723 61.578 62.300 0.001 0.000 0.915 168 V CB 1.173 32.998 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.094 124.326 120.200 0.052 0.000 1.893 169 E HA 0.241 4.591 4.350 -0.000 0.000 0.269 169 E C 1.142 177.793 176.600 0.086 0.000 1.129 169 E CA 0.006 56.446 56.400 0.066 0.000 0.904 169 E CB 1.233 30.962 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.007 125.887 122.820 0.099 0.000 2.032 170 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 170 A C 1.189 178.836 177.584 0.104 0.000 1.165 170 A CA 1.402 53.506 52.037 0.112 0.000 0.645 170 A CB -0.339 18.738 19.000 0.129 0.000 0.807 170 A HN 0.756 nan 8.150 nan 0.000 0.453 171 G N -2.555 106.290 108.800 0.075 0.000 2.541 171 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 171 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 171 G C 0.059 174.957 174.900 -0.004 0.000 1.286 171 G CA -0.042 45.085 45.100 0.044 0.000 0.894 171 G HN 0.760 nan 8.290 nan 0.000 0.575 172 N N -0.915 117.762 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 172 N C 1.549 176.997 175.510 -0.102 0.000 0.983 172 N CA 3.231 56.220 53.050 -0.103 0.000 0.934 172 N CB -1.026 37.349 38.487 -0.186 0.000 1.115 172 N HN 2.648 nan 8.380 nan 0.000 0.593 173 G N -0.495 108.275 108.800 -0.049 0.000 2.183 173 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.168 173 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.168 173 G C -0.420 174.487 174.900 0.011 0.000 1.008 173 G CA 0.123 45.208 45.100 -0.026 0.000 0.677 173 G HN 0.344 nan 8.290 nan 0.000 0.498 174 L N 1.203 122.444 121.223 0.030 0.000 2.307 174 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 174 L C 0.018 176.970 176.870 0.136 0.000 1.051 174 L CA -0.564 54.337 54.840 0.101 0.000 0.804 174 L CB 1.668 43.804 42.059 0.129 0.000 1.197 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 Q N 4.598 124.513 119.800 0.191 0.000 2.353 175 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 175 Q C -1.962 174.171 176.000 0.222 0.000 1.045 175 Q CA -0.720 55.195 55.803 0.186 0.000 0.811 175 Q CB 1.701 30.554 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.654 123.959 121.223 0.137 0.000 2.362 176 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 176 L C -0.495 176.415 176.870 0.068 0.000 0.998 176 L CA -0.778 54.098 54.840 0.060 0.000 0.820 176 L CB 2.047 44.097 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.072 123.932 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.431 174.600 176.000 0.051 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.480 30.355 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.273 123.504 121.223 0.013 0.000 2.325 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 178 L C 0.175 177.152 176.870 0.177 0.000 1.054 178 L CA -0.064 54.829 54.840 0.089 0.000 0.804 178 L CB 1.843 43.946 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.267 116.949 114.554 0.214 0.000 3.008 179 T HA 0.261 4.611 4.350 -0.000 0.000 0.328 179 T C -0.497 174.280 174.700 0.129 0.000 1.020 179 T CA -0.725 61.488 62.100 0.188 0.000 1.043 179 T CB 0.771 69.698 68.868 0.099 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.393 123.863 120.400 0.117 0.000 2.234 180 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 180 K C -0.701 175.842 176.600 -0.095 0.000 1.038 180 K CA -0.622 55.589 56.287 -0.127 0.000 0.888 180 K CB 0.610 32.785 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.181 123.532 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.466 4.320 -0.000 0.000 0.255 181 K C -0.357 176.208 176.600 -0.058 0.000 0.934 181 K CA -0.724 55.532 56.287 -0.051 0.000 0.801 181 K CB 1.316 33.803 32.500 -0.022 0.000 1.137 181 K HN 0.813 nan 8.250 nan 0.000 0.424 182 N N 2.482 121.150 118.700 -0.054 0.000 2.741 182 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 182 N C -0.766 174.703 175.510 -0.070 0.000 1.115 182 N CA 0.978 53.997 53.050 -0.052 0.000 0.724 182 N CB -1.051 37.413 38.487 -0.039 0.000 1.090 182 N HN 0.954 nan 8.380 nan 0.000 0.558 183 N N -1.734 116.906 118.700 -0.101 0.000 2.714 183 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 183 N C 0.002 175.449 175.510 -0.106 0.000 1.117 183 N CA 1.515 54.489 53.050 -0.126 0.000 0.719 183 N CB -0.698 37.732 38.487 -0.096 0.000 1.081 183 N HN 0.791 nan 8.380 nan 0.000 0.557 184 D N -0.650 119.695 120.400 -0.091 0.000 3.018 184 D HA 0.140 4.780 4.640 -0.000 0.000 0.198 184 D C -0.094 176.200 176.300 -0.009 0.000 1.474 184 D CA -0.204 53.772 54.000 -0.040 0.000 1.429 184 D CB 0.084 40.857 40.800 -0.045 0.000 1.289 184 D HN 0.069 nan 8.370 nan 0.000 0.310 185 L N 2.513 123.750 121.223 0.023 0.000 2.319 185 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 185 L C -1.162 175.598 176.870 -0.184 0.000 1.099 185 L CA -0.123 54.707 54.840 -0.016 0.000 0.828 185 L CB 1.164 43.267 42.059 0.074 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.700 126.383 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.082 175.861 176.094 -0.251 0.000 1.042 186 V CA -0.569 61.518 62.300 -0.356 0.000 0.877 186 V CB 1.699 33.208 31.823 -0.523 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.535 125.060 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.399 175.725 176.117 0.013 0.000 1.007 187 I CA -0.710 60.574 61.300 -0.027 0.000 1.167 187 I CB 1.817 39.803 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.328 127.243 119.914 0.001 0.000 2.461 188 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 188 V C 0.356 176.313 176.094 -0.228 0.000 1.047 188 V CA -0.490 61.751 62.300 -0.099 0.000 0.955 188 V CB 0.957 32.686 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.146 124.543 120.500 -0.172 0.000 2.265 189 R HA 0.486 4.825 4.340 -0.000 0.000 0.328 189 R C -1.147 174.988 176.300 -0.275 0.000 0.969 189 R CA -0.398 55.603 56.100 -0.165 0.000 0.832 189 R CB 1.213 31.568 30.300 0.091 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.500 123.302 119.950 -0.247 0.000 2.427 190 F HA 0.335 4.861 4.527 -0.000 0.000 0.352 190 F C 0.121 175.613 175.800 -0.513 0.000 1.100 190 F CA 0.329 58.227 58.000 -0.171 0.000 1.191 190 F CB 0.451 39.456 39.000 0.008 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.306 120.422 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 191 F C 0.518 176.403 175.800 0.141 0.000 1.113 191 F CA -0.667 57.436 58.000 0.172 0.000 0.951 191 F CB 1.613 40.678 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.741 109.733 108.800 0.321 0.000 2.482 192 G HA2 0.169 4.129 3.960 -0.000 0.000 0.214 192 G HA3 0.169 4.129 3.960 -0.000 0.000 0.214 192 G C -1.203 173.771 174.900 0.124 0.000 1.271 192 G CA -0.498 44.710 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.968 114.772 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.373 58.200 0.030 0.000 1.072 193 S CB 1.611 64.828 63.200 0.028 0.000 1.097 193 S HN 1.615 nan 8.310 nan 0.000 0.468 194 V N 4.401 124.268 119.914 -0.078 0.000 2.614 194 V HA 0.736 4.856 4.120 -0.000 0.000 0.291 194 V C -0.099 175.864 176.094 -0.218 0.000 1.049 194 V CA 0.426 62.609 62.300 -0.195 0.000 1.038 194 V CB 1.142 32.744 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.496 119.052 115.700 -0.239 0.000 2.541 195 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 195 S C -0.580 173.871 174.600 -0.249 0.000 1.133 195 S CA -0.653 57.414 58.200 -0.222 0.000 0.876 195 S CB 1.243 64.355 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.408 118.141 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 196 N C -1.270 174.043 175.510 -0.328 0.000 1.100 196 N CA 0.928 53.825 53.050 -0.255 0.000 0.715 196 N CB -1.258 37.111 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.035 120.357 120.570 -0.413 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.971 174.887 176.117 -0.432 0.000 1.219 197 I CA -0.338 60.661 61.300 -0.501 0.000 1.030 197 I CB 1.940 39.493 38.000 -0.745 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.466 124.054 119.800 -0.353 0.000 2.297 198 Q HA 0.506 4.845 4.340 -0.000 0.000 0.269 198 Q C -1.024 175.083 176.000 0.179 0.000 1.051 198 Q CA -1.197 54.507 55.803 -0.165 0.000 0.869 198 Q CB 1.887 30.366 28.738 -0.431 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.348 120.186 120.400 0.223 0.000 2.412 199 K HA 0.332 4.652 4.320 -0.000 0.000 0.281 199 K C 0.555 177.081 176.600 -0.123 0.000 1.027 199 K CA 0.460 56.827 56.287 0.135 0.000 0.989 199 K CB 0.220 32.815 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.365 110.667 108.800 -0.829 0.000 2.179 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G C -0.764 173.810 174.900 -0.544 0.000 0.977 200 G CA -0.105 44.217 45.100 -1.298 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.000 122.085 121.300 -0.359 0.000 2.365 201 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 201 W C 0.602 177.046 176.519 -0.125 0.000 1.164 201 W CA -0.754 56.487 57.345 -0.174 0.000 1.204 201 W CB 0.568 29.960 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.668 121.416 118.700 0.080 0.000 2.492 202 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 202 N C -0.267 175.331 175.510 0.145 0.000 1.215 202 N CA 0.044 53.135 53.050 0.069 0.000 0.923 202 N CB 0.441 38.962 38.487 0.057 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.476 122.140 119.600 0.108 0.000 2.146 203 M HA 0.055 4.535 4.480 -0.000 0.000 0.352 203 M C 1.629 178.021 176.300 0.153 0.000 1.343 203 M CA -0.347 55.019 55.300 0.110 0.000 1.115 203 M CB 1.062 33.721 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.661 118.435 115.700 0.123 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.153 175.839 174.600 0.142 0.000 1.052 204 S CA 1.188 59.462 58.200 0.123 0.000 1.068 204 S CB -1.042 62.194 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.295 110.174 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 -0.000 0.000 0.264 205 G HA3 0.409 4.369 3.960 -0.000 0.000 0.264 205 G C -0.171 174.857 174.900 0.214 0.000 1.460 205 G CA -0.059 45.120 45.100 0.131 0.000 1.060 205 G HN 0.436 nan 8.290 nan 0.000 0.543 206 T N 0.160 114.819 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.591 174.324 174.700 0.359 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.527 69.464 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.205 122.523 121.300 0.029 0.000 2.436 207 W HA 0.484 5.144 4.660 0.000 0.000 0.347 207 W C -0.364 176.176 176.519 0.033 0.000 1.136 207 W CA -1.318 56.049 57.345 0.037 0.000 1.286 207 W CB 0.343 29.826 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.208 123.248 119.914 0.210 0.000 2.585 208 V HA -0.076 4.044 4.120 -0.000 0.000 0.296 208 V C -0.036 176.169 176.094 0.185 0.000 1.035 208 V CA -0.326 62.058 62.300 0.140 0.000 1.084 208 V CB -0.313 31.568 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.145 123.636 120.400 0.152 0.000 2.423 209 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 209 D C 1.182 177.623 176.300 0.236 0.000 1.142 209 D CA -0.074 54.032 54.000 0.177 0.000 0.884 209 D CB 0.471 41.359 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.933 122.549 120.500 0.193 0.000 2.119 210 R HA -0.142 4.198 4.340 -0.000 0.000 0.246 210 R C -0.859 175.545 176.300 0.173 0.000 1.146 210 R CA 1.386 57.587 56.100 0.168 0.000 0.962 210 R CB -0.715 29.660 30.300 0.124 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.065 nan 4.420 nan 0.000 0.230 211 P C 0.180 177.482 177.300 0.003 0.000 1.158 211 P CA 1.140 64.298 63.100 0.098 0.000 0.769 211 P CB 0.107 31.863 31.700 0.094 0.000 0.807 212 F N -1.245 118.764 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 212 F C 1.234 177.148 175.800 0.190 0.000 1.094 212 F CA -0.416 57.665 58.000 0.136 0.000 1.275 212 F CB 0.184 39.261 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.433 123.101 120.500 0.280 0.000 2.442 213 R HA 0.153 4.493 4.340 -0.000 0.000 0.291 213 R C -2.355 174.059 176.300 0.191 0.000 1.069 213 R CA -1.419 54.801 56.100 0.200 0.000 1.022 213 R CB -0.105 30.286 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.142 nan 4.420 nan 0.000 0.280 214 P C -0.324 177.041 177.300 0.108 0.000 1.272 214 P CA -0.349 62.863 63.100 0.187 0.000 0.819 214 P CB 1.000 32.798 31.700 0.163 0.000 1.122 215 A N 0.491 123.374 122.820 0.105 0.000 1.929 215 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 215 A C 1.203 178.818 177.584 0.052 0.000 1.176 215 A CA 1.719 53.799 52.037 0.071 0.000 0.628 215 A CB -0.998 18.041 19.000 0.066 0.000 0.816 215 A HN 0.732 nan 8.150 nan 0.000 0.444 216 A N -1.495 121.356 122.820 0.051 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.207 177.379 177.584 0.003 0.000 1.147 216 A CA -0.206 51.847 52.037 0.027 0.000 0.775 216 A CB 0.732 19.749 19.000 0.028 0.000 1.340 216 A HN 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.721 121.627 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 217 V C -0.530 175.534 176.094 -0.050 0.000 1.009 217 V CA 0.355 62.634 62.300 -0.034 0.000 1.091 217 V CB 0.295 32.104 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.114 124.855 119.800 -0.098 0.000 2.340 218 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 218 Q C -0.207 175.749 176.000 -0.074 0.000 0.964 218 Q CA -0.081 55.649 55.803 -0.121 0.000 0.900 218 Q CB 1.632 30.196 28.738 -0.289 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.811 119.491 115.700 -0.033 0.000 2.400 219 S HA 0.395 4.865 4.470 -0.000 0.000 0.295 219 S C 0.140 174.756 174.600 0.027 0.000 1.113 219 S CA -0.443 57.783 58.200 0.042 0.000 1.064 219 S CB 0.153 63.275 63.200 -0.130 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.884 125.181 121.223 0.124 0.000 2.305 220 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 220 L C -0.425 176.512 176.870 0.110 0.000 1.013 220 L CA -0.916 53.993 54.840 0.114 0.000 0.819 220 L CB 1.472 43.617 42.059 0.145 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.458 122.350 119.914 -0.036 0.000 2.530 221 V HA 0.613 4.733 4.120 -0.000 0.000 0.282 221 V C 0.769 176.590 176.094 -0.456 0.000 1.048 221 V CA -0.201 61.948 62.300 -0.252 0.000 0.997 221 V CB 1.094 32.791 31.823 -0.210 0.000 0.987 221 V HN 0.897 nan 8.190 nan 0.000 0.477 222 G N 2.305 110.373 108.800 -1.219 0.000 3.013 222 G HA2 0.612 4.571 3.960 -0.000 0.000 0.278 222 G HA3 0.612 4.571 3.960 -0.000 0.000 0.278 222 G C -1.422 172.784 174.900 -1.157 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.715 117.913 119.070 -0.736 0.000 2.894 223 H HA 0.398 4.954 4.556 0.000 0.000 0.367 223 H C -1.296 173.973 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.919 31.588 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.417 122.124 119.950 -0.406 0.000 2.413 224 F HA 0.327 4.853 4.527 -0.000 0.000 0.359 224 F C 1.059 176.710 175.800 -0.249 0.000 1.122 224 F CA -0.368 57.504 58.000 -0.214 0.000 1.160 224 F CB 0.684 39.593 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.895 125.798 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 225 A C 1.365 179.029 177.584 0.132 0.000 1.067 225 A CA 0.610 52.746 52.037 0.165 0.000 0.757 225 A CB -0.714 18.373 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.208 111.098 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G C 0.403 175.365 174.900 0.102 0.000 0.977 226 G CA 0.758 45.925 45.100 0.111 0.000 0.641 226 G HN 0.957 nan 8.290 nan 0.000 0.533 227 R N -0.535 120.036 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.020 176.425 176.300 0.176 0.000 1.351 227 R CA -0.182 55.972 56.100 0.089 0.000 1.052 227 R CB 0.505 30.820 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.155 119.337 120.400 0.153 0.000 2.479 228 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 228 D C -0.229 176.194 176.300 0.205 0.000 1.177 228 D CA -0.217 53.920 54.000 0.228 0.000 0.830 228 D CB 0.214 41.096 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.054 113.588 114.554 0.146 0.000 2.875 229 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 229 T C 0.304 175.191 174.700 0.311 0.000 0.995 229 T CA -0.606 61.614 62.100 0.200 0.000 1.060 229 T CB 1.823 70.763 68.868 0.120 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.535 117.429 115.700 0.324 0.000 2.671 230 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 230 S C -0.871 173.860 174.600 0.220 0.000 1.116 230 S CA -1.075 57.229 58.200 0.174 0.000 0.912 230 S CB 1.353 64.601 63.200 0.080 0.000 1.130 230 S HN 1.084 nan 8.310 nan 0.000 0.501 231 F N -1.504 118.297 119.950 -0.249 0.000 2.664 231 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 231 F C -0.894 174.707 175.800 -0.331 0.000 1.108 231 F CA -0.904 56.886 58.000 -0.349 0.000 0.957 231 F CB 1.470 40.106 39.000 -0.607 0.000 1.365 231 F HN 1.012 nan 8.300 nan 0.000 0.475 232 H N 1.418 120.280 119.070 -0.346 0.000 2.954 232 H HA 0.656 5.212 4.556 -0.000 0.000 0.361 232 H C -2.107 173.160 175.328 -0.101 0.000 1.122 232 H CA -1.063 54.821 56.048 -0.272 0.000 1.217 232 H CB 2.187 31.832 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.712 121.278 120.570 -0.007 0.000 2.433 233 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 233 I C -0.942 175.254 176.117 0.132 0.000 1.001 233 I CA -0.691 60.649 61.300 0.067 0.000 1.119 233 I CB 1.788 39.952 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.037 127.533 120.400 0.160 0.000 2.380 234 D HA 0.395 5.034 4.640 -0.000 0.000 0.230 234 D C -0.110 176.215 176.300 0.042 0.000 1.154 234 D CA 0.184 54.267 54.000 0.138 0.000 0.859 234 D CB 1.068 42.005 40.800 0.228 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.401 123.945 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 -0.000 0.000 0.297 235 I C 0.639 176.689 176.117 -0.112 0.000 1.143 235 I CA -0.599 60.632 61.300 -0.115 0.000 1.271 235 I CB -0.043 37.837 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.761 126.401 118.700 -0.100 0.000 2.415 236 N HA 0.082 4.822 4.740 -0.000 0.000 0.248 236 N C -1.620 173.856 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.074 0.000 0.913 236 N CB 0.391 38.825 38.487 -0.088 0.000 1.129 236 N HN 0.220 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.714 178.042 177.300 0.048 0.000 1.147 237 P CA 1.056 64.169 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.037 117.687 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.328 176.935 175.510 0.160 0.000 1.134 238 N CA 1.014 54.137 53.050 0.123 0.000 0.878 238 N CB -0.795 37.800 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.064 108.871 108.800 0.012 0.000 2.194 239 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G C 0.013 174.699 174.900 -0.357 0.000 0.987 239 G CA 0.288 45.393 45.100 0.008 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.265 115.441 115.700 -0.875 0.000 2.531 240 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 240 S C 0.055 174.305 174.600 -0.584 0.000 1.305 240 S CA -0.238 57.136 58.200 -1.377 0.000 1.058 240 S CB 1.355 63.704 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.095 123.401 120.570 -0.440 0.000 2.306 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 241 I C 0.154 176.236 176.117 -0.057 0.000 1.036 241 I CA -0.176 61.038 61.300 -0.143 0.000 1.221 241 I CB 1.138 39.120 38.000 -0.030 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.371 119.924 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.437 174.263 174.700 0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.003 0.000 1.002 242 T CB 0.702 69.595 68.868 0.041 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.783 124.942 121.300 -0.234 0.000 2.216 243 W HA 0.211 4.870 4.660 -0.000 0.000 0.326 243 W C -1.262 174.973 176.519 -0.474 0.000 1.319 243 W CA -0.834 56.388 57.345 -0.205 0.000 1.213 243 W CB 0.486 29.869 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.716 125.510 121.300 -0.843 0.000 1.832 244 W HA 0.294 4.954 4.660 -0.000 0.000 0.297 244 W C 0.660 176.789 176.519 -0.649 0.000 0.891 244 W CA -0.406 56.543 57.345 -0.659 0.000 2.000 244 W CB 0.312 29.317 29.460 -0.760 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.471 108.712 108.800 -0.931 0.000 2.671 245 G HA2 0.664 4.624 3.960 -0.000 0.000 0.275 245 G HA3 0.664 4.624 3.960 -0.000 0.000 0.275 245 G C -0.360 174.693 174.900 0.255 0.000 1.368 245 G CA -0.537 44.406 45.100 -0.261 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.388 122.652 122.820 0.367 0.000 2.351 246 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 246 A C 0.252 178.029 177.584 0.321 0.000 1.087 246 A CA -0.527 51.680 52.037 0.282 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.553 119.351 118.700 0.162 0.000 2.411 247 N HA 0.167 4.907 4.740 -0.000 0.000 0.265 247 N C -0.685 174.795 175.510 -0.050 0.000 1.266 247 N CA 0.728 53.801 53.050 0.039 0.000 0.889 247 N CB -0.015 38.463 38.487 -0.014 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.656 122.135 120.570 -0.151 0.000 2.377 248 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 248 I C 0.600 176.590 176.117 -0.213 0.000 0.987 248 I CA -0.918 60.258 61.300 -0.207 0.000 1.185 248 I CB 1.231 39.059 38.000 -0.287 0.000 1.341 248 I HN 0.535 nan 8.210 nan 0.000 0.455 249 D N 5.173 125.469 120.400 -0.172 0.000 2.403 249 D HA 0.154 4.794 4.640 -0.000 0.000 0.278 249 D C 0.787 176.997 176.300 -0.150 0.000 1.230 249 D CA -0.358 53.551 54.000 -0.152 0.000 1.062 249 D CB 0.551 41.280 40.800 -0.119 0.000 1.119 249 D HN 0.303 nan 8.370 nan 0.000 0.557 250 K N -1.241 119.085 120.400 -0.122 0.000 2.209 250 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 250 K C 0.211 176.752 176.600 -0.099 0.000 1.048 250 K CA 0.949 57.172 56.287 -0.107 0.000 0.940 250 K CB -0.466 31.982 32.500 -0.086 0.000 0.729 250 K HN 0.414 nan 8.250 nan 0.000 0.451 251 T N 4.231 118.726 114.554 -0.098 0.000 2.799 251 T HA 0.122 4.471 4.350 -0.000 0.000 0.296 251 T C -2.387 172.254 174.700 -0.099 0.000 0.947 251 T CA -1.275 60.773 62.100 -0.087 0.000 1.141 251 T CB 0.988 69.807 68.868 -0.081 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.491 nan 4.420 nan 0.000 0.292 252 P C -0.882 176.387 177.300 -0.051 0.000 1.287 252 P CA -0.658 62.397 63.100 -0.074 0.000 0.800 252 P CB 0.562 32.230 31.700 -0.053 0.000 0.945 253 I N 1.966 122.510 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.619 176.803 176.117 0.112 0.000 0.992 253 I CA -1.010 60.298 61.300 0.012 0.000 1.154 253 I CB 1.553 39.505 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.228 127.117 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 -0.000 0.000 0.253 254 A C 0.461 178.141 177.584 0.159 0.000 1.074 254 A CA 0.030 52.144 52.037 0.128 0.000 0.760 254 A CB -0.510 18.560 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.053 116.673 114.554 0.109 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.315 174.458 174.700 0.122 0.000 0.988 255 T CA -0.939 61.198 62.100 0.062 0.000 0.957 255 T CB 1.073 69.866 68.868 -0.126 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.643 122.202 120.500 0.099 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.127 176.202 176.300 0.048 0.000 0.987 256 R CA -0.729 55.388 56.100 0.028 0.000 0.901 256 R CB 2.200 32.506 30.300 0.009 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.165 110.020 108.800 0.091 0.000 2.347 257 G HA2 0.119 4.079 3.960 -0.000 0.000 0.303 257 G HA3 0.119 4.079 3.960 -0.000 0.000 0.303 257 G C -1.880 173.148 174.900 0.214 0.000 1.481 257 G CA -0.918 44.274 45.100 0.153 0.000 0.914 257 G HN 0.353 nan 8.290 nan 0.000 0.638 258 N N -0.718 118.047 118.700 0.108 0.000 2.314 258 N HA 0.746 5.486 4.740 -0.000 0.000 0.294 258 N C -0.029 175.511 175.510 0.050 0.000 1.029 258 N CA 0.271 53.344 53.050 0.038 0.000 0.845 258 N CB 2.180 40.669 38.487 0.003 0.000 1.321 258 N HN 1.008 nan 8.380 nan 0.000 0.481 259 G N 0.052 108.864 108.800 0.020 0.000 2.707 259 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 259 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 259 G C -1.009 173.915 174.900 0.039 0.000 1.442 259 G CA -0.391 44.733 45.100 0.040 0.000 1.009 259 G HN 0.383 nan 8.290 nan 0.000 0.515 260 S N 0.458 116.160 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 260 S C -0.953 173.633 174.600 -0.023 0.000 1.118 260 S CA -0.503 57.664 58.200 -0.056 0.000 1.074 260 S CB 1.048 64.160 63.200 -0.147 0.000 1.038 260 S HN 0.831 nan 8.310 nan 0.000 0.498 261 Y N -0.427 119.747 120.300 -0.210 0.000 2.609 261 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 261 Y C -2.064 173.736 175.900 -0.167 0.000 1.129 261 Y CA -1.713 56.258 58.100 -0.216 0.000 1.040 261 Y CB 0.533 38.947 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.012 123.003 119.950 0.070 0.000 2.420 262 F HA 0.531 5.057 4.527 -0.000 0.000 0.342 262 F C 0.931 176.786 175.800 0.093 0.000 1.113 262 F CA -1.237 56.754 58.000 -0.014 0.000 1.059 262 F CB 1.375 40.376 39.000 0.002 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.158 121.852 120.570 0.207 0.000 2.206 263 I HA -0.119 4.051 4.170 -0.000 0.000 0.239 263 I C 1.248 177.441 176.117 0.127 0.000 1.078 263 I CA 0.833 62.241 61.300 0.180 0.000 1.367 263 I CB -0.168 37.882 38.000 0.083 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543