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 2x53_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 2.324 122.885 120.570 -0.016 0.000 2.330 3 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 3 I C 0.298 176.379 176.117 -0.059 0.000 1.001 3 I CA -0.756 60.525 61.300 -0.032 0.000 1.193 3 I CB 1.549 39.515 38.000 -0.056 0.000 1.345 3 I HN 0.448 nan 8.210 nan 0.000 0.461 4 K N 6.029 126.392 120.400 -0.061 0.000 2.268 4 K HA 0.327 4.647 4.320 -0.000 0.000 0.276 4 K C -0.678 175.667 176.600 -0.425 0.000 1.080 4 K CA -0.388 55.777 56.287 -0.203 0.000 0.910 4 K CB 0.583 33.033 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 0.242 4.982 4.740 -0.000 0.000 0.283 5 N C -0.128 175.001 175.510 -0.634 0.000 1.119 5 N CA -0.212 52.533 53.050 -0.507 0.000 0.983 5 N CB 0.676 38.566 38.487 -0.995 0.000 1.139 5 N HN 0.379 nan 8.380 nan 0.000 0.465 6 F N -0.905 119.127 119.950 0.137 0.000 2.347 6 F HA 0.147 4.674 4.527 -0.000 0.000 0.266 6 F C 1.230 176.969 175.800 -0.102 0.000 0.884 6 F CA -0.223 57.805 58.000 0.048 0.000 1.123 6 F CB 0.192 39.188 39.000 -0.007 0.000 1.098 6 F HN 0.261 nan 8.300 nan 0.000 0.803 7 T N 2.849 117.273 114.554 -0.216 0.000 4.099 7 T HA 0.307 4.657 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 0.510 62.271 62.100 -0.564 0.000 0.966 7 T CB -1.384 67.182 68.868 -0.504 0.000 1.328 7 T HN -0.094 nan 8.240 nan 0.000 0.783 8 F N -0.475 119.264 119.950 -0.352 0.000 2.726 8 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 8 F C -0.517 175.092 175.800 -0.318 0.000 1.140 8 F CA -2.002 55.720 58.000 -0.464 0.000 0.964 8 F CB 1.176 39.843 39.000 -0.555 0.000 1.399 8 F HN 0.022 nan 8.300 nan 0.000 0.491 9 F N 0.199 120.368 119.950 0.366 0.000 2.399 9 F HA 0.504 5.031 4.527 -0.000 0.000 0.334 9 F C 0.193 176.216 175.800 0.371 0.000 1.097 9 F CA -0.812 57.371 58.000 0.306 0.000 1.076 9 F CB 1.534 40.644 39.000 0.183 0.000 1.162 9 F HN 0.125 nan 8.300 nan 0.000 0.495 10 S N 3.908 119.859 115.700 0.418 0.000 2.475 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.249 10 S C -2.021 172.654 174.600 0.125 0.000 1.298 10 S CA -1.019 57.281 58.200 0.167 0.000 1.125 10 S CB 0.841 64.095 63.200 0.090 0.000 1.054 10 S HN 0.381 nan 8.310 nan 0.000 0.484 11 P HA -0.053 nan 4.420 nan 0.000 0.218 11 P C 0.750 178.060 177.300 0.017 0.000 1.148 11 P CA 0.967 64.094 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 -1.294 117.405 118.700 -0.002 0.000 2.314 12 N HA 0.047 4.787 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 53.336 53.050 -0.014 0.000 0.835 12 N CB -0.172 38.296 38.487 -0.032 0.000 0.989 12 N HN -0.081 nan 8.380 nan 0.000 0.478 13 S N -0.824 114.881 115.700 0.009 0.000 3.521 13 S HA -0.153 4.317 4.470 -0.000 0.000 0.328 13 S C 1.202 175.805 174.600 0.005 0.000 1.165 13 S CA 1.428 59.642 58.200 0.024 0.000 0.941 13 S CB -1.731 61.486 63.200 0.028 0.000 0.951 13 S HN 0.729 nan 8.310 nan 0.000 0.539 14 T N -3.922 110.611 114.554 -0.035 0.000 3.051 14 T HA 0.258 4.608 4.350 -0.000 0.000 0.254 14 T C 1.101 175.721 174.700 -0.134 0.000 0.916 14 T CA 0.331 62.396 62.100 -0.057 0.000 0.894 14 T CB 0.063 68.898 68.868 -0.056 0.000 1.251 14 T HN 0.177 nan 8.240 nan 0.000 0.517 15 E N 1.817 121.866 120.200 -0.251 0.000 2.035 15 E HA -0.008 4.342 4.350 -0.000 0.000 0.204 15 E C -0.384 175.746 176.600 -0.784 0.000 1.025 15 E CA 1.560 57.585 56.400 -0.625 0.000 0.835 15 E CB -0.264 28.920 29.700 -0.861 0.000 0.764 15 E HN 0.632 nan 8.360 nan 0.000 0.457 16 F N 0.614 120.575 119.950 0.018 0.000 2.449 16 F HA 0.343 4.870 4.527 -0.000 0.000 0.344 16 F C -2.268 173.571 175.800 0.065 0.000 1.180 16 F CA -2.752 55.245 58.000 -0.004 0.000 1.209 16 F CB 0.732 39.733 39.000 0.002 0.000 1.440 16 F HN -0.161 nan 8.300 nan 0.000 0.526 17 P HA 0.245 nan 4.420 nan 0.000 0.286 17 P C -0.691 176.821 177.300 0.353 0.000 1.269 17 P CA -0.419 62.807 63.100 0.211 0.000 0.787 17 P CB 2.266 34.047 31.700 0.136 0.000 0.920 18 V N 3.544 123.635 119.914 0.294 0.000 2.357 18 V HA 0.702 4.822 4.120 -0.000 0.000 0.284 18 V C 0.327 176.462 176.094 0.068 0.000 1.018 18 V CA -0.201 62.246 62.300 0.244 0.000 0.841 18 V CB 0.825 32.755 31.823 0.179 0.000 0.991 18 V HN 0.732 nan 8.190 nan 0.000 0.437 19 G N 3.908 112.708 108.800 0.000 0.000 2.535 19 G HA2 0.385 4.345 3.960 -0.000 0.000 0.303 19 G HA3 0.385 4.345 3.960 -0.000 0.000 0.303 19 G C 1.068 175.936 174.900 -0.055 0.000 1.237 19 G CA 0.183 45.278 45.100 -0.009 0.000 0.986 19 G HN 1.182 nan 8.290 nan 0.000 0.494 20 S N 0.180 115.876 115.700 -0.007 0.000 2.368 20 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 20 S C 1.987 176.582 174.600 -0.009 0.000 1.030 20 S CA 1.728 59.937 58.200 0.015 0.000 0.999 20 S CB -0.488 62.741 63.200 0.048 0.000 0.844 20 S HN 0.753 nan 8.310 nan 0.000 0.459 21 N N 2.854 121.538 118.700 -0.026 0.000 2.216 21 N HA -0.129 4.611 4.740 -0.000 0.000 0.183 21 N C 1.178 176.617 175.510 -0.119 0.000 1.017 21 N CA 1.599 54.631 53.050 -0.030 0.000 0.861 21 N CB -1.123 37.361 38.487 -0.006 0.000 0.986 21 N HN 0.645 nan 8.380 nan 0.000 0.428 22 N N 0.703 119.258 118.700 -0.242 0.000 2.142 22 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 22 N C 0.932 176.180 175.510 -0.438 0.000 1.023 22 N CA 1.296 54.054 53.050 -0.487 0.000 0.852 22 N CB -0.065 37.849 38.487 -0.955 0.000 0.998 22 N HN 0.176 nan 8.380 nan 0.000 0.424 23 D N -0.184 120.001 120.400 -0.358 0.000 2.162 23 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 23 D C 2.111 178.118 176.300 -0.488 0.000 0.967 23 D CA 0.687 54.393 54.000 -0.491 0.000 0.840 23 D CB -0.563 40.024 40.800 -0.354 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.755 109.468 108.800 -0.146 0.000 2.440 24 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.218 24 G HA3 -0.285 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 0.715 45.832 45.100 0.029 0.000 0.767 24 G HN 0.256 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 -0.123 0.000 1.050 25 K CA 1.000 57.235 56.287 -0.086 0.000 0.935 25 K CB -0.258 32.196 32.500 -0.077 0.000 0.715 25 K HN 0.326 nan 8.250 nan 0.000 0.439 26 L N 0.151 121.240 121.223 -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 -0.523 41.298 42.059 -0.398 0.000 0.892 26 L HN 0.092 nan 8.230 nan 0.000 0.431 27 Y N -0.326 119.932 120.300 -0.071 0.000 2.207 27 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 27 Y C 2.572 178.428 175.900 -0.073 0.000 1.156 27 Y CA 1.743 59.803 58.100 -0.067 0.000 1.182 27 Y CB -0.898 37.529 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 1.797 57.073 55.300 -0.040 0.000 1.114 28 M CB -0.374 32.147 32.600 -0.132 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 -0.035 0.000 2.200 29 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 29 M C 1.984 178.274 176.300 -0.016 0.000 1.066 29 M CA 1.346 56.628 55.300 -0.029 0.000 1.127 29 M CB -0.295 32.285 32.600 -0.034 0.000 1.379 29 M HN 0.248 nan 8.290 nan 0.000 0.420 30 L N -1.207 120.016 121.223 -0.001 0.000 2.027 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 30 L C 2.578 179.450 176.870 0.003 0.000 1.074 30 L CA 1.380 56.225 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 0.121 4.471 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 0.736 62.830 62.100 -0.011 0.000 1.104 31 T CB -0.178 68.680 68.868 -0.017 0.000 0.925 31 T HN 0.601 nan 8.240 nan 0.000 0.498 32 G N 2.546 111.334 108.800 -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 -0.135 174.747 174.900 -0.031 0.000 1.096 32 G CA 0.462 45.548 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 -0.185 176.052 176.300 -0.105 0.000 1.204 33 M CA -0.912 54.351 55.300 -0.062 0.000 0.891 33 M CB 1.856 34.418 32.600 -0.064 0.000 1.732 33 M HN 0.126 nan 8.290 nan 0.000 0.467 34 D N 0.221 120.567 120.400 -0.090 0.000 2.627 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 34 D C -0.104 176.102 176.300 -0.157 0.000 1.164 34 D CA -0.381 53.551 54.000 -0.114 0.000 1.087 34 D CB 0.158 40.965 40.800 0.011 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.044 119.278 120.300 0.037 0.000 2.529 35 Y HA 0.217 4.767 4.550 -0.000 0.000 0.290 35 Y C 1.952 177.884 175.900 0.053 0.000 1.177 35 Y CA 0.158 58.286 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 -1.355 119.238 120.500 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 0.383 30.739 30.300 0.094 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.725 115.315 114.554 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 61.327 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 -1.353 174.735 176.117 -0.050 0.000 1.154 38 I CA -1.404 59.885 61.300 -0.018 0.000 0.962 38 I CB 1.934 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 -0.745 175.458 176.300 -0.163 0.000 0.959 39 R CA -0.542 55.495 56.100 -0.104 0.000 0.851 39 R CB 1.551 31.798 30.300 -0.087 0.000 1.168 39 R HN 0.671 nan 8.270 nan 0.000 0.472 40 R N 2.460 122.864 120.500 -0.160 0.000 2.621 40 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 40 R C -1.285 174.871 176.300 -0.240 0.000 0.969 40 R CA -0.735 55.236 56.100 -0.216 0.000 0.887 40 R CB 1.825 32.026 30.300 -0.165 0.000 1.180 40 R HN 0.376 nan 8.270 nan 0.000 0.450 41 K N 2.280 122.467 120.400 -0.354 0.000 2.535 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.250 41 K C -1.900 174.276 176.600 -0.705 0.000 0.948 41 K CA -0.444 55.500 56.287 -0.571 0.000 0.796 41 K CB 1.493 33.493 32.500 -0.834 0.000 1.216 41 K HN 0.506 nan 8.250 nan 0.000 0.432 42 D N 4.067 124.171 120.400 -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 53.630 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 1.973 123.286 121.300 0.022 0.000 2.518 43 W HA -0.012 4.648 4.660 -0.000 0.000 0.273 43 W C 0.623 177.153 176.519 0.019 0.000 1.247 43 W CA -0.096 57.259 57.345 0.016 0.000 1.288 43 W CB 0.161 29.630 29.460 0.014 0.000 1.107 43 W HN 0.247 nan 8.180 nan 0.000 0.586 44 S N -1.043 114.778 115.700 0.202 0.000 2.619 44 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 44 S C -0.451 174.198 174.600 0.082 0.000 1.150 44 S CA -0.974 57.301 58.200 0.125 0.000 0.978 44 S CB 1.520 64.796 63.200 0.126 0.000 1.041 44 S HN -0.098 nan 8.310 nan 0.000 0.485 45 S N 4.110 119.838 115.700 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 -0.196 58.017 58.200 0.021 0.000 1.069 45 S CB -0.406 62.797 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 -0.645 176.582 177.300 -0.121 0.000 1.230 46 P CA -0.356 62.681 63.100 -0.107 0.000 0.776 46 P CB 0.350 31.867 31.700 -0.304 0.000 0.888 47 L N 3.615 124.777 121.223 -0.102 0.000 2.397 47 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 47 L C 0.756 177.562 176.870 -0.106 0.000 1.148 47 L CA -0.075 54.718 54.840 -0.079 0.000 0.825 47 L CB 0.242 42.274 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.366 120.018 118.700 -0.081 0.000 2.479 48 N HA 0.292 5.032 4.740 -0.000 0.000 0.261 48 N C -1.051 174.428 175.510 -0.052 0.000 0.979 48 N CA -0.365 52.638 53.050 -0.079 0.000 0.930 48 N CB 1.945 40.386 38.487 -0.077 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.228 115.755 114.554 -0.045 0.000 2.963 49 T HA 0.568 4.917 4.350 -0.000 0.000 0.343 49 T C 0.858 175.542 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.950 62.100 -0.030 0.000 1.016 49 T CB 1.026 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 3.459 126.265 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.691 178.261 177.584 -0.024 0.000 1.849 50 A CA 0.945 52.970 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 -0.735 41.318 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.144 118.542 118.700 -0.024 0.000 2.331 52 N HA 0.354 5.094 4.740 -0.000 0.000 0.280 52 N C -1.548 173.930 175.510 -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 -0.012 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.828 121.702 119.914 -0.067 0.000 2.409 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 53 V C -0.716 175.266 176.094 -0.188 0.000 1.017 53 V CA -0.434 61.765 62.300 -0.168 0.000 0.841 53 V CB 1.393 33.072 31.823 -0.241 0.000 1.003 53 V HN 0.622 nan 8.190 nan 0.000 0.426 54 Q N 5.552 125.248 119.800 -0.173 0.000 2.331 54 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 54 Q C -1.603 174.318 176.000 -0.132 0.000 0.957 54 Q CA -0.633 55.123 55.803 -0.078 0.000 0.923 54 Q CB 1.019 29.746 28.738 -0.019 0.000 1.212 54 Q HN 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.238 123.576 120.300 0.064 0.000 2.600 55 Y HA 0.003 4.553 4.550 -0.000 0.000 0.351 55 Y C 1.821 177.759 175.900 0.064 0.000 1.042 55 Y CA 0.062 58.205 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 0.746 nan 8.280 nan 0.000 0.517 56 T N -1.056 113.586 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 56 T C 0.660 175.447 174.700 0.145 0.000 1.049 56 T CA 1.688 63.858 62.100 0.117 0.000 1.162 56 T CB -0.136 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 0.857 119.668 118.700 0.185 0.000 2.793 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.251 57 N C -2.106 173.575 175.510 0.284 0.000 1.308 57 N CA -0.319 52.871 53.050 0.234 0.000 0.781 57 N CB 1.406 40.039 38.487 0.244 0.000 1.439 57 N HN 0.278 nan 8.380 nan 0.000 0.562 58 T N 1.130 115.800 114.554 0.192 0.000 2.881 58 T HA 0.443 4.793 4.350 -0.000 0.000 0.291 58 T C -0.593 174.078 174.700 -0.049 0.000 0.990 58 T CA -0.440 61.684 62.100 0.040 0.000 0.976 58 T CB 1.038 69.922 68.868 0.027 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.199 118.874 115.700 -0.041 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 -0.672 57.448 58.200 -0.133 0.000 1.075 59 S CB 0.348 63.761 63.200 0.356 0.000 0.996 59 S HN 0.540 nan 8.310 nan 0.000 0.487 60 I N 2.970 123.068 120.570 -0.786 0.000 2.582 60 I HA 0.453 4.623 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 -0.599 60.156 61.300 -0.909 0.000 1.053 60 I CB 1.880 39.187 38.000 -1.154 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.484 125.790 120.570 -0.439 0.000 2.388 61 I HA 0.518 4.688 4.170 -0.000 0.000 0.281 61 I C 0.042 176.087 176.117 -0.121 0.000 1.046 61 I CA -0.305 60.872 61.300 -0.206 0.000 1.187 61 I CB 1.240 39.199 38.000 -0.069 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.293 127.109 122.820 -0.007 0.000 2.273 62 A HA 0.672 4.992 4.320 -0.000 0.000 0.315 62 A C 0.957 178.629 177.584 0.146 0.000 1.256 62 A CA -0.067 52.038 52.037 0.113 0.000 0.851 62 A CB 0.748 19.901 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 45.947 45.100 0.096 0.000 0.655 64 G HN 1.094 nan 8.290 nan 0.000 0.533 65 R N -0.339 120.263 120.500 0.170 0.000 2.265 65 R HA 0.471 4.811 4.340 -0.000 0.000 0.328 65 R C -0.610 175.826 176.300 0.226 0.000 0.969 65 R CA -1.045 55.187 56.100 0.220 0.000 0.832 65 R CB 0.940 31.373 30.300 0.222 0.000 1.139 65 R HN 0.280 nan 8.270 nan 0.000 0.457 66 Y N 4.595 124.922 120.300 0.046 0.000 2.304 66 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 66 Y C -0.697 175.256 175.900 0.088 0.000 1.123 66 Y CA -0.672 57.386 58.100 -0.071 0.000 1.218 66 Y CB 0.566 38.941 38.460 -0.142 0.000 1.207 66 Y HN 0.548 nan 8.280 nan 0.000 0.495 67 F N 1.931 121.421 119.950 -0.767 0.000 2.665 67 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 67 F C -1.635 173.762 175.800 -0.670 0.000 1.112 67 F CA -1.252 56.395 58.000 -0.590 0.000 0.972 67 F CB 1.174 40.005 39.000 -0.282 0.000 1.295 67 F HN 0.383 nan 8.300 nan 0.000 0.440 68 E N 3.048 123.096 120.200 -0.254 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 -0.974 55.335 56.400 -0.152 0.000 0.792 68 E CB 2.597 32.257 29.700 -0.068 0.000 1.125 68 E HN 0.633 nan 8.360 nan 0.000 0.397 69 L N 4.517 125.751 121.223 0.019 0.000 2.264 69 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 69 L C -0.707 176.224 176.870 0.101 0.000 1.039 69 L CA -0.411 54.468 54.840 0.066 0.000 0.829 69 L CB 0.269 42.349 42.059 0.035 0.000 1.211 69 L HN 0.363 nan 8.230 nan 0.000 0.427 70 L N 4.527 125.803 121.223 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 -0.472 54.420 54.840 0.086 0.000 0.871 70 L CB 0.611 42.706 42.059 0.060 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.081 119.843 118.700 0.103 0.000 2.740 71 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 71 N C -0.311 175.258 175.510 0.097 0.000 1.062 71 N CA 0.560 53.664 53.050 0.090 0.000 0.704 71 N CB -0.807 37.717 38.487 0.060 0.000 0.968 71 N HN 0.570 nan 8.380 nan 0.000 0.547 72 E N 0.559 120.844 120.200 0.143 0.000 2.089 72 E HA 0.288 4.638 4.350 -0.000 0.000 0.284 72 E C -0.678 176.036 176.600 0.190 0.000 1.023 72 E CA -0.343 56.148 56.400 0.151 0.000 0.819 72 E CB 0.610 30.402 29.700 0.155 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.397 118.025 114.554 0.122 0.000 2.856 73 T HA 0.412 4.762 4.350 -0.000 0.000 0.292 73 T C -0.376 174.393 174.700 0.116 0.000 0.980 73 T CA -0.665 61.492 62.100 0.096 0.000 1.091 73 T CB 1.048 69.946 68.868 0.049 0.000 0.936 73 T HN 0.220 nan 8.240 nan 0.000 0.503 74 V N 2.570 122.556 119.914 0.120 0.000 2.409 74 V HA 0.618 4.738 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 0.124 0.000 0.848 74 V CB 1.237 33.188 31.823 0.212 0.000 0.990 74 V HN 1.133 nan 8.190 nan 0.000 0.430 75 A N 6.369 129.222 122.820 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 0.040 52.097 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 1.679 122.910 121.223 0.014 0.000 2.333 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 76 L C 0.452 177.326 176.870 0.008 0.000 1.010 76 L CA -0.731 54.114 54.840 0.008 0.000 0.818 76 L CB 1.798 43.850 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.632 121.038 120.400 0.009 0.000 2.205 77 K HA 0.388 4.708 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 -0.446 55.848 56.287 0.011 0.000 0.932 77 K CB 1.252 33.764 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 -0.264 174.635 174.900 -0.002 0.000 1.277 78 G CA 0.076 45.175 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.592 119.804 120.400 -0.007 0.000 2.697 79 D HA -0.172 4.468 4.640 -0.000 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.551 55.547 54.000 -0.007 0.000 0.666 79 D CB -0.914 39.883 40.800 -0.004 0.000 1.037 79 D HN 0.575 nan 8.370 nan 0.000 0.423 80 S N -0.811 114.884 115.700 -0.007 0.000 2.596 80 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 80 S C -0.994 173.593 174.600 -0.021 0.000 1.155 80 S CA -0.693 57.507 58.200 -0.000 0.000 0.827 80 S CB 1.776 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 4.781 124.684 119.914 -0.019 0.000 2.284 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.260 81 V C 0.228 176.253 176.094 -0.115 0.000 1.084 81 V CA -0.767 61.477 62.300 -0.094 0.000 0.894 81 V CB -0.089 31.677 31.823 -0.095 0.000 1.119 81 V HN 0.700 nan 8.190 nan 0.000 0.484 82 N N 3.290 121.910 118.700 -0.134 0.000 2.525 82 N HA 0.303 5.043 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 -0.021 52.987 53.050 -0.070 0.000 0.964 82 N CB 1.321 39.784 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.563 121.846 120.300 -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 0.965 39.412 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 0.143 4.313 4.170 -0.000 0.000 0.290 84 I C -0.097 175.691 176.117 -0.547 0.000 1.063 84 I CA -0.351 60.733 61.300 -0.360 0.000 1.351 84 I CB -0.434 37.277 38.000 -0.482 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 -0.026 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 -0.606 55.525 56.048 0.139 0.000 1.202 85 H CB 1.812 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 2.951 126.060 122.820 0.481 0.000 2.249 86 A HA 0.324 4.644 4.320 -0.000 0.000 0.314 86 A C -0.601 177.082 177.584 0.165 0.000 1.290 86 A CA -0.896 51.321 52.037 0.300 0.000 0.893 86 A CB -0.038 19.146 19.000 0.307 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.821 121.556 118.700 0.057 0.000 2.469 87 N HA 0.395 5.135 4.740 -0.000 0.000 0.253 87 N C -1.072 174.407 175.510 -0.051 0.000 0.970 87 N CA -0.021 53.041 53.050 0.019 0.000 0.940 87 N CB 1.550 40.046 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.158 121.712 120.570 -0.026 0.000 2.330 88 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 88 I C -0.233 175.871 176.117 -0.021 0.000 1.025 88 I CA -0.566 60.708 61.300 -0.044 0.000 1.197 88 I CB 0.993 38.989 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 0.325 4.965 4.640 -0.000 0.000 0.240 89 D C 0.758 177.047 176.300 -0.019 0.000 1.094 89 D CA -0.395 53.592 54.000 -0.022 0.000 0.868 89 D CB 1.291 42.077 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 2.429 179.298 176.870 -0.002 0.000 1.117 90 L CA 1.440 56.279 54.840 -0.001 0.000 0.782 90 L CB -0.642 41.422 42.059 0.009 0.000 0.914 90 L HN 0.511 nan 8.230 nan 0.000 0.441 91 T N -3.361 111.189 114.554 -0.006 0.000 2.867 91 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 91 T C 1.144 175.841 174.700 -0.006 0.000 1.057 91 T CA 0.519 62.616 62.100 -0.005 0.000 1.136 91 T CB -0.220 68.644 68.868 -0.007 0.000 0.874 91 T HN 0.207 nan 8.240 nan 0.000 0.466 92 Q N 3.029 122.823 119.800 -0.011 0.000 2.664 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.223 92 Q C 1.476 177.469 176.000 -0.012 0.000 1.298 92 Q CA 0.378 56.173 55.803 -0.013 0.000 0.965 92 Q CB 0.233 28.958 28.738 -0.021 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -1.982 112.569 114.554 -0.005 0.000 2.833 93 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 93 T C 1.659 176.358 174.700 -0.002 0.000 1.054 93 T CA 1.194 63.294 62.100 -0.000 0.000 1.135 93 T CB 0.135 69.005 68.868 0.005 0.000 0.869 93 T HN 0.424 nan 8.240 nan 0.000 0.466 94 A N 2.240 125.058 122.820 -0.005 0.000 1.903 94 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 94 A C 1.405 178.981 177.584 -0.014 0.000 1.185 94 A CA 0.490 52.524 52.037 -0.006 0.000 0.628 94 A CB -0.022 18.976 19.000 -0.004 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.446 95 N N -0.069 118.617 118.700 -0.023 0.000 2.790 95 N HA 0.196 4.936 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 -0.972 52.054 53.050 -0.040 0.000 0.799 95 N CB 1.669 40.135 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 0.561 177.782 177.300 -0.132 0.000 1.151 96 P CA 0.721 63.775 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 1.572 121.355 119.914 -0.218 0.000 2.432 97 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 97 V C 0.524 176.472 176.094 -0.244 0.000 1.043 97 V CA -0.222 61.861 62.300 -0.362 0.000 0.925 97 V CB 0.968 32.298 31.823 -0.821 0.000 0.985 97 V HN 0.247 nan 8.190 nan 0.000 0.466 98 S N 5.315 120.909 115.700 -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 57.253 58.200 -0.081 0.000 0.905 98 S CB 1.715 64.890 63.200 -0.043 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.158 123.399 121.223 0.031 0.000 2.334 99 L HA 0.841 5.181 4.340 -0.000 0.000 0.272 99 L C -0.177 176.760 176.870 0.110 0.000 1.020 99 L CA -0.581 54.325 54.840 0.111 0.000 0.812 99 L CB 2.139 44.292 42.059 0.158 0.000 1.264 99 L HN 1.031 nan 8.230 nan 0.000 0.439 100 S N 0.666 116.453 115.700 0.146 0.000 2.543 100 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 100 S C -0.915 173.780 174.600 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 2.446 125.339 122.820 0.122 0.000 2.260 101 A HA 0.688 5.008 4.320 -0.000 0.000 0.312 101 A C -0.009 177.659 177.584 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 0.379 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 -0.071 56.440 56.400 0.185 0.000 0.819 102 E CB 1.372 31.142 29.700 0.116 0.000 1.206 102 E HN 0.719 nan 8.360 nan 0.000 0.409 103 T N -1.083 113.558 114.554 0.144 0.000 2.708 103 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 103 T C 0.812 175.625 174.700 0.188 0.000 1.037 103 T CA 0.788 62.978 62.100 0.149 0.000 1.146 103 T CB 0.035 68.945 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.795 123.610 122.820 -0.008 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.454 176.796 177.584 -0.557 0.000 1.147 104 A CA -0.893 50.929 52.037 -0.359 0.000 0.775 104 A CB 0.898 19.777 19.000 -0.201 0.000 1.340 104 A HN 0.233 nan 8.150 nan 0.000 0.427 105 N N 1.731 119.908 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.837 174.628 175.510 -0.074 0.000 1.208 105 N CA 0.121 52.947 53.050 -0.374 0.000 0.951 105 N CB -0.056 38.224 38.487 -0.345 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.868 120.577 118.700 0.015 0.000 2.671 106 N HA 0.040 4.780 4.740 -0.000 0.000 0.303 106 N C -0.723 174.747 175.510 -0.067 0.000 1.351 106 N CA -0.108 52.854 53.050 -0.147 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.310 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.573 117.330 115.700 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 57.681 58.200 0.125 0.000 1.074 107 S CB 0.394 63.680 63.200 0.143 0.000 0.963 107 S HN 0.533 nan 8.310 nan 0.000 0.501 108 N N 2.994 121.720 118.700 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 0.729 nan 8.380 nan 0.000 0.433 109 G N -0.252 108.588 108.800 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 0.283 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 0.902 120.762 119.914 -0.090 0.000 2.521 110 V HA 0.158 4.278 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 -0.175 61.999 62.300 -0.210 0.000 1.045 110 V CB 1.482 33.235 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 0.093 4.733 4.640 -0.000 0.000 0.255 111 D C 1.053 177.079 176.300 -0.457 0.000 1.300 111 D CA -0.075 53.336 54.000 -0.982 0.000 0.959 111 D CB 0.710 41.215 40.800 -0.492 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.977 121.341 120.570 -0.343 0.000 2.703 112 I HA -0.011 4.159 4.170 -0.000 0.000 0.259 112 I C 1.453 177.583 176.117 0.022 0.000 1.151 112 I CA 0.024 61.284 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 1.129 54.246 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 -0.190 118.533 118.700 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 0.483 109.263 108.800 -0.034 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 -0.265 174.609 174.900 -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 0.438 175.010 174.600 -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 64.422 63.200 -0.021 0.000 0.987 116 S HN 2.465 nan 8.310 nan 0.000 0.552 117 G N -1.076 107.702 108.800 -0.037 0.000 2.371 117 G HA2 0.223 4.183 3.960 -0.000 0.000 0.663 117 G HA3 0.223 4.183 3.960 -0.000 0.000 0.663 117 G C -1.457 173.423 174.900 -0.033 0.000 1.311 117 G CA -0.494 44.582 45.100 -0.040 0.000 0.985 117 G HN 1.418 nan 8.290 nan 0.000 0.566 118 V N 0.519 120.415 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.261 176.349 176.094 -0.011 0.000 1.023 118 V CA -0.695 61.594 62.300 -0.019 0.000 0.857 118 V CB 1.331 33.143 31.823 -0.019 0.000 0.985 118 V HN 0.981 nan 8.190 nan 0.000 0.443 119 L N 6.292 127.522 121.223 0.011 0.000 2.260 119 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 119 L C -0.041 176.873 176.870 0.073 0.000 1.057 119 L CA 0.290 55.158 54.840 0.047 0.000 0.811 119 L CB 0.408 42.527 42.059 0.100 0.000 1.184 119 L HN 0.574 nan 8.230 nan 0.000 0.429 120 K N 4.596 125.042 120.400 0.077 0.000 2.274 120 K HA 0.712 5.032 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 55.618 56.287 0.109 0.000 0.833 120 K CB 2.491 34.994 32.500 0.005 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.588 123.687 119.914 0.309 0.000 2.697 121 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 121 V C -1.101 175.181 176.094 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 6.949 126.330 119.300 0.135 0.000 2.593 122 C HA 0.570 5.030 4.460 -0.000 0.000 0.409 122 C C 1.179 176.192 174.990 0.039 0.000 1.304 122 C CA 0.385 59.273 59.018 -0.216 0.000 2.007 122 C CB -0.372 27.162 27.740 -0.344 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.243 121.138 119.950 -0.091 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.039 175.737 175.800 -0.039 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 0.909 120.995 120.400 -0.524 0.000 2.964 124 D HA 0.516 5.156 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 -0.232 53.583 54.000 -0.309 0.000 0.889 124 D CB 2.455 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 0.401 4.570 4.170 -0.000 0.000 0.289 125 I C -0.493 175.466 176.117 -0.263 0.000 1.001 125 I CA -0.967 60.124 61.300 -0.349 0.000 1.193 125 I CB 1.709 39.472 38.000 -0.394 0.000 1.345 125 I HN 0.017 nan 8.210 nan 0.000 0.461 126 V N 5.043 124.800 119.914 -0.261 0.000 2.334 126 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 126 V C 0.188 176.182 176.094 -0.166 0.000 1.016 126 V CA -0.449 61.748 62.300 -0.172 0.000 0.832 126 V CB 1.393 33.141 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.216 118.689 114.554 -0.135 0.000 2.743 127 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 127 T C 0.376 175.032 174.700 -0.073 0.000 0.945 127 T CA -0.307 61.730 62.100 -0.105 0.000 1.030 127 T CB 0.840 69.653 68.868 -0.093 0.000 0.912 127 T HN 0.881 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 1.740 70.585 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.028 115.714 115.700 -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 -0.326 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.566 63.755 63.200 -0.017 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.233 109.027 108.800 -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 1.339 176.233 174.900 -0.009 0.000 1.140 130 G CA 1.391 46.486 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.108 112.439 114.554 -0.011 0.000 2.818 131 T HA 0.474 4.824 4.350 -0.000 0.000 0.246 131 T C 1.252 175.943 174.700 -0.015 0.000 1.036 131 T CA 1.062 63.155 62.100 -0.011 0.000 1.160 131 T CB 0.089 68.950 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.447 109.236 108.800 -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 -1.361 173.521 174.900 -0.030 0.000 1.283 132 G CA -0.582 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 1.367 121.258 119.914 -0.038 0.000 2.521 133 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 133 V C 1.691 177.760 176.094 -0.043 0.000 1.034 133 V CA 0.915 63.187 62.300 -0.047 0.000 1.045 133 V CB 0.624 32.412 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 0.155 4.505 4.350 -0.000 0.000 0.243 134 T C 0.652 175.326 174.700 -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 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.424 115.245 115.700 -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 65.109 63.200 -0.049 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.918 115.433 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 136 T C -1.527 173.136 174.700 -0.063 0.000 0.995 136 T CA -0.538 61.517 62.100 -0.075 0.000 0.970 136 T CB 1.144 69.970 68.868 -0.071 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.544 125.899 120.400 -0.077 0.000 2.463 137 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 137 K C -2.819 173.750 176.600 -0.053 0.000 0.942 137 K CA -2.240 54.012 56.287 -0.059 0.000 0.814 137 K CB 1.820 34.282 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 -0.625 62.475 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 2.633 123.214 120.570 0.019 0.000 2.618 139 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 139 I C 0.998 177.134 176.117 0.031 0.000 1.146 139 I CA -0.177 61.142 61.300 0.032 0.000 1.425 139 I CB 0.606 38.636 38.000 0.049 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.128 125.056 119.914 0.023 0.000 2.599 140 V HA 0.032 4.152 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 -0.607 61.702 62.300 0.014 0.000 1.115 140 V CB -0.165 31.665 31.823 0.011 0.000 0.934 140 V HN 0.741 nan 8.190 nan 0.000 0.485 141 Q N 3.299 123.100 119.800 0.001 0.000 2.423 141 Q HA 0.307 4.647 4.340 -0.000 0.000 0.235 141 Q C 0.069 176.065 176.000 -0.007 0.000 1.100 141 Q CA -0.159 55.640 55.803 -0.007 0.000 0.908 141 Q CB 0.680 29.403 28.738 -0.024 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.537 116.090 114.554 -0.001 0.000 2.814 142 T HA 0.170 4.520 4.350 -0.000 0.000 0.297 142 T C 0.199 174.893 174.700 -0.009 0.000 0.956 142 T CA -0.216 61.883 62.100 -0.002 0.000 1.123 142 T CB 0.588 69.460 68.868 0.007 0.000 0.902 142 T HN 0.300 nan 8.240 nan 0.000 0.528 143 S N 3.004 118.698 115.700 -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 57.344 58.200 -0.014 0.000 1.166 143 S CB 0.535 63.725 63.200 -0.016 0.000 1.022 143 S HN 0.706 nan 8.310 nan 0.000 0.480 144 T N 4.373 118.921 114.554 -0.010 0.000 2.752 144 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 144 T C -0.119 174.576 174.700 -0.008 0.000 0.923 144 T CA -0.036 62.060 62.100 -0.006 0.000 1.112 144 T CB -0.163 68.703 68.868 -0.003 0.000 0.884 144 T HN 0.319 nan 8.240 nan 0.000 0.525 145 L N 2.485 123.704 121.223 -0.007 0.000 2.371 145 L HA 0.458 4.798 4.340 -0.000 0.000 0.262 145 L C 1.157 178.024 176.870 -0.006 0.000 1.006 145 L CA -0.826 54.010 54.840 -0.008 0.000 0.818 145 L CB 1.896 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 1.002 55.000 54.000 -0.005 0.000 0.860 146 D CB 0.709 41.507 40.800 -0.003 0.000 1.015 146 D HN 0.337 nan 8.370 nan 0.000 0.465 147 S N -0.889 114.807 115.700 -0.008 0.000 2.546 147 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 147 S C -1.227 173.367 174.600 -0.010 0.000 1.140 147 S CA -0.719 57.475 58.200 -0.009 0.000 0.920 147 S CB 0.809 64.004 63.200 -0.009 0.000 1.083 147 S HN 0.076 nan 8.310 nan 0.000 0.476 148 I N 3.098 123.661 120.570 -0.012 0.000 2.389 148 I HA 0.386 4.556 4.170 -0.000 0.000 0.288 148 I C -0.093 176.016 176.117 -0.014 0.000 0.999 148 I CA -0.467 60.826 61.300 -0.012 0.000 1.129 148 I CB 2.046 40.039 38.000 -0.013 0.000 1.288 148 I HN 0.536 nan 8.210 nan 0.000 0.444 149 S N 6.278 121.970 115.700 -0.013 0.000 2.512 149 S HA 0.476 4.946 4.470 -0.000 0.000 0.291 149 S C -0.758 173.834 174.600 -0.014 0.000 1.151 149 S CA -0.444 57.748 58.200 -0.014 0.000 1.120 149 S CB 0.544 63.736 63.200 -0.013 0.000 1.029 149 S HN 0.414 nan 8.310 nan 0.000 0.485 150 V N 5.370 125.275 119.914 -0.015 0.000 2.815 150 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 150 V C 0.438 176.523 176.094 -0.015 0.000 1.064 150 V CA -0.640 61.651 62.300 -0.014 0.000 0.952 150 V CB 1.963 33.778 31.823 -0.014 0.000 1.020 150 V HN 0.891 nan 8.190 nan 0.000 0.439 151 N N 2.267 120.959 118.700 -0.013 0.000 2.176 151 N HA 0.103 4.843 4.740 -0.000 0.000 0.187 151 N C -0.211 175.291 175.510 -0.014 0.000 1.043 151 N CA 0.902 53.944 53.050 -0.013 0.000 0.851 151 N CB 0.242 38.722 38.487 -0.012 0.000 1.018 151 N HN 0.714 nan 8.380 nan 0.000 0.436 152 D N -0.067 120.325 120.400 -0.012 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 3.005 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 0.535 120.128 119.600 -0.012 0.000 2.501 153 M HA 0.311 4.791 4.480 -0.000 0.000 0.293 153 M C -1.639 174.655 176.300 -0.010 0.000 1.192 153 M CA -0.337 54.956 55.300 -0.011 0.000 0.886 153 M CB 2.615 35.207 32.600 -0.012 0.000 1.710 153 M HN 0.180 nan 8.290 nan 0.000 0.457 154 T N 2.676 117.224 114.554 -0.010 0.000 2.890 154 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 154 T C -1.099 173.596 174.700 -0.009 0.000 0.993 154 T CA -0.524 61.571 62.100 -0.009 0.000 0.979 154 T CB 1.451 70.315 68.868 -0.008 0.000 0.967 154 T HN 0.392 nan 8.240 nan 0.000 0.441 155 V N 3.421 123.330 119.914 -0.008 0.000 2.384 155 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 155 V C 1.232 177.323 176.094 -0.006 0.000 1.020 155 V CA -0.472 61.824 62.300 -0.007 0.000 0.850 155 V CB 1.558 33.377 31.823 -0.007 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.860 118.556 115.700 -0.007 0.000 2.486 156 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 156 S C 1.284 175.881 174.600 -0.005 0.000 1.011 156 S CA 0.488 58.684 58.200 -0.006 0.000 0.921 156 S CB 0.394 63.589 63.200 -0.008 0.000 0.785 156 S HN 0.807 nan 8.310 nan 0.000 0.517 157 G N 0.824 109.622 108.800 -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 -0.373 174.526 174.900 -0.002 0.000 2.072 157 G CA -0.074 45.024 45.100 -0.003 0.000 0.798 157 G HN 0.469 nan 8.290 nan 0.000 0.703 158 S N -1.129 114.570 115.700 -0.001 0.000 2.543 158 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 158 S C -1.241 173.358 174.600 -0.001 0.000 1.149 158 S CA -0.489 57.710 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 2.120 122.689 120.570 -0.002 0.000 2.331 159 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 159 I C -0.308 175.808 176.117 -0.002 0.000 0.998 159 I CA -0.315 60.983 61.300 -0.003 0.000 1.267 159 I CB 1.050 39.046 38.000 -0.006 0.000 1.386 159 I HN 0.564 nan 8.210 nan 0.000 0.476 160 D N 6.881 127.280 120.400 -0.002 0.000 2.456 160 D HA 0.334 4.974 4.640 -0.000 0.000 0.219 160 D C -0.448 175.850 176.300 -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 41.596 40.800 0.002 0.000 1.025 160 D HN 0.290 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 0.683 4.803 4.120 -0.000 0.000 0.298 161 V C -2.260 173.829 176.094 -0.009 0.000 1.048 161 V CA -2.060 60.234 62.300 -0.010 0.000 0.964 161 V CB 0.980 32.795 31.823 -0.014 0.000 1.004 161 V HN 0.377 nan 8.190 nan 0.000 0.466 162 P HA 0.293 nan 4.420 nan 0.000 0.267 162 P C -0.609 176.682 177.300 -0.014 0.000 1.209 162 P CA 0.065 63.159 63.100 -0.011 0.000 0.763 162 P CB 0.703 32.394 31.700 -0.015 0.000 0.816 163 V N 4.460 124.375 119.914 0.002 0.000 2.483 163 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 163 V C 0.167 176.284 176.094 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 33.268 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.098 121.937 119.800 0.065 0.000 2.304 164 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 164 Q C -0.757 175.458 176.000 0.358 0.000 1.035 164 Q CA -0.514 55.393 55.803 0.173 0.000 0.781 164 Q CB 2.716 31.511 28.738 0.094 0.000 1.261 164 Q HN 0.964 nan 8.270 nan 0.000 0.444 165 T N -0.042 114.684 114.554 0.286 0.000 2.895 165 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 165 T C -0.637 174.074 174.700 0.019 0.000 1.014 165 T CA -0.769 61.440 62.100 0.181 0.000 1.037 165 T CB 1.478 70.397 68.868 0.086 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.529 122.632 121.223 -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 -0.227 0.000 0.945 166 L CA -0.239 54.357 54.840 -0.407 0.000 0.848 166 L CB 2.732 44.092 42.059 -1.165 0.000 1.334 166 L HN 0.942 nan 8.230 nan 0.000 0.407 167 T N 3.520 117.987 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.789 4.350 -0.000 0.000 0.367 167 T C -0.766 173.905 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.822 69.666 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.481 123.371 119.914 -0.040 0.000 2.406 168 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 168 V C 0.418 176.537 176.094 0.042 0.000 1.043 168 V CA -0.724 61.577 62.300 0.001 0.000 0.915 168 V CB 1.180 33.005 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.088 124.319 120.200 0.052 0.000 1.893 169 E HA 0.243 4.593 4.350 -0.000 0.000 0.269 169 E C 1.138 177.790 176.600 0.086 0.000 1.129 169 E CA 0.004 56.443 56.400 0.066 0.000 0.904 169 E CB 1.238 30.968 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.008 125.887 122.820 0.099 0.000 2.024 170 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 170 A C 1.189 178.835 177.584 0.104 0.000 1.164 170 A CA 1.401 53.505 52.037 0.112 0.000 0.643 170 A CB -0.338 18.739 19.000 0.129 0.000 0.806 170 A HN 0.756 nan 8.150 nan 0.000 0.451 171 G N -2.551 106.293 108.800 0.075 0.000 2.541 171 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 171 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 171 G C 0.059 174.956 174.900 -0.004 0.000 1.286 171 G CA -0.043 45.084 45.100 0.044 0.000 0.894 171 G HN 0.759 nan 8.290 nan 0.000 0.575 172 N N -0.912 117.765 118.700 -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 -1.024 37.351 38.487 -0.186 0.000 1.115 172 N HN 2.648 nan 8.380 nan 0.000 0.593 173 G N -0.498 108.272 108.800 -0.049 0.000 2.183 173 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.168 173 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.168 173 G C -0.419 174.487 174.900 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 1.200 122.441 121.223 0.029 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 -0.565 54.336 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 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.599 124.514 119.800 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 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.700 30.554 28.738 0.192 0.000 1.305 175 Q HN 0.725 nan 8.270 nan 0.000 0.447 176 L N 2.656 123.962 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.496 176.415 176.870 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 -0.014 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.074 123.934 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.430 174.600 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.479 30.354 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.275 123.506 121.223 0.013 0.000 2.325 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 178 L C 0.176 177.153 176.870 0.178 0.000 1.054 178 L CA -0.064 54.829 54.840 0.089 0.000 0.804 178 L CB 1.841 43.945 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 0.773 69.700 68.868 0.099 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.395 123.865 120.400 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 -0.621 55.589 56.287 -0.127 0.000 0.888 180 K CB 0.610 32.784 32.500 -0.543 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.180 123.531 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.466 4.320 -0.000 0.000 0.255 181 K C -0.356 176.209 176.600 -0.058 0.000 0.934 181 K CA -0.725 55.532 56.287 -0.051 0.000 0.801 181 K CB 1.317 33.803 32.500 -0.022 0.000 1.137 181 K HN 0.812 nan 8.250 nan 0.000 0.424 182 N N 2.481 121.149 118.700 -0.054 0.000 2.741 182 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 182 N C -0.766 174.702 175.510 -0.070 0.000 1.115 182 N CA 0.978 53.997 53.050 -0.052 0.000 0.724 182 N CB -1.052 37.412 38.487 -0.039 0.000 1.090 182 N HN 0.954 nan 8.380 nan 0.000 0.558 183 N N -1.734 116.905 118.700 -0.101 0.000 2.714 183 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 183 N C 0.003 175.449 175.510 -0.106 0.000 1.117 183 N CA 1.514 54.489 53.050 -0.126 0.000 0.719 183 N CB -0.697 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 -0.649 119.696 120.400 -0.091 0.000 3.018 184 D HA 0.140 4.780 4.640 -0.000 0.000 0.198 184 D C -0.092 176.203 176.300 -0.009 0.000 1.474 184 D CA -0.204 53.772 54.000 -0.040 0.000 1.429 184 D CB 0.085 40.858 40.800 -0.045 0.000 1.289 184 D HN 0.069 nan 8.370 nan 0.000 0.310 185 L N 2.512 123.749 121.223 0.023 0.000 2.319 185 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 185 L C -1.162 175.597 176.870 -0.184 0.000 1.099 185 L CA -0.122 54.709 54.840 -0.017 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 6.701 126.384 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.083 175.861 176.094 -0.251 0.000 1.042 186 V CA -0.568 61.518 62.300 -0.357 0.000 0.877 186 V CB 1.697 33.206 31.823 -0.524 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.539 125.065 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.397 175.727 176.117 0.013 0.000 1.007 187 I CA -0.709 60.575 61.300 -0.027 0.000 1.167 187 I CB 1.815 39.801 38.000 -0.023 0.000 1.320 187 I HN 0.317 nan 8.210 nan 0.000 0.458 188 V N 7.327 127.242 119.914 0.001 0.000 2.461 188 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 188 V C 0.357 176.315 176.094 -0.228 0.000 1.047 188 V CA -0.488 61.752 62.300 -0.099 0.000 0.955 188 V CB 0.955 32.684 31.823 -0.157 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.143 124.540 120.500 -0.172 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.147 174.987 176.300 -0.275 0.000 0.969 189 R CA -0.399 55.602 56.100 -0.165 0.000 0.832 189 R CB 1.217 31.572 30.300 0.091 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.496 123.298 119.950 -0.247 0.000 2.427 190 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 190 F C 0.122 175.614 175.800 -0.514 0.000 1.100 190 F CA 0.330 58.228 58.000 -0.171 0.000 1.191 190 F CB 0.452 39.457 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.303 120.418 119.950 0.276 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 -0.666 57.437 58.000 0.172 0.000 0.951 191 F CB 1.611 40.675 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.741 109.734 108.800 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 -1.201 173.774 174.900 0.124 0.000 1.271 192 G CA -0.496 44.712 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.969 114.771 115.700 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 0.157 58.375 58.200 0.030 0.000 1.072 193 S CB 1.610 64.827 63.200 0.028 0.000 1.097 193 S HN 1.616 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 1.143 32.745 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.495 119.052 115.700 -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 0.929 53.826 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 0.034 120.357 120.570 -0.413 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.971 174.886 176.117 -0.432 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.501 0.000 1.030 197 I CB 1.940 39.494 38.000 -0.744 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.463 124.052 119.800 -0.353 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.024 175.083 176.000 0.178 0.000 1.051 198 Q CA -1.197 54.508 55.803 -0.165 0.000 0.869 198 Q CB 1.889 30.368 28.738 -0.432 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.350 120.184 120.400 0.223 0.000 2.412 199 K HA 0.334 4.654 4.320 -0.000 0.000 0.281 199 K C 0.556 177.081 176.600 -0.124 0.000 1.027 199 K CA 0.458 56.825 56.287 0.135 0.000 0.989 199 K CB 0.223 32.818 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.363 110.665 108.800 -0.830 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 -0.763 173.810 174.900 -0.545 0.000 0.977 200 G CA -0.105 44.216 45.100 -1.299 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.004 122.089 121.300 -0.359 0.000 2.365 201 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 201 W C 0.604 177.048 176.519 -0.125 0.000 1.164 201 W CA -0.750 56.490 57.345 -0.174 0.000 1.204 201 W CB 0.565 29.958 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.664 121.412 118.700 0.080 0.000 2.492 202 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 202 N C -0.268 175.329 175.510 0.145 0.000 1.215 202 N CA 0.042 53.134 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 2.474 122.139 119.600 0.107 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 55.018 55.300 0.109 0.000 1.115 203 M CB 1.064 33.723 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.662 118.436 115.700 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 0.143 0.000 1.052 204 S CA 1.191 59.465 58.200 0.123 0.000 1.068 204 S CB -1.043 62.193 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.294 110.173 108.800 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 -0.171 174.858 174.900 0.214 0.000 1.460 205 G CA -0.058 45.121 45.100 0.131 0.000 1.060 205 G HN 0.436 nan 8.290 nan 0.000 0.543 206 T N 0.157 114.816 114.554 0.175 0.000 2.937 206 T HA 0.112 4.462 4.350 -0.000 0.000 0.316 206 T C -0.594 174.322 174.700 0.359 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.529 69.467 68.868 0.116 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.197 122.514 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.367 176.172 176.519 0.033 0.000 1.136 207 W CA -1.317 56.051 57.345 0.037 0.000 1.286 207 W CB 0.347 29.830 29.460 0.039 0.000 1.253 207 W HN 0.327 nan 8.180 nan 0.000 0.617 208 V N 3.206 123.246 119.914 0.210 0.000 2.585 208 V HA -0.075 4.045 4.120 -0.000 0.000 0.296 208 V C -0.038 176.168 176.094 0.185 0.000 1.035 208 V CA -0.328 62.056 62.300 0.141 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 3.148 123.639 120.400 0.152 0.000 2.423 209 D HA 0.098 4.738 4.640 -0.000 0.000 0.238 209 D C 1.182 177.624 176.300 0.236 0.000 1.142 209 D CA -0.072 54.034 54.000 0.177 0.000 0.884 209 D CB 0.470 41.358 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 1.385 57.586 56.100 0.168 0.000 0.962 210 R CB -0.713 29.661 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 0.177 177.480 177.300 0.004 0.000 1.158 211 P CA 1.137 64.295 63.100 0.098 0.000 0.769 211 P CB 0.107 31.864 31.700 0.094 0.000 0.807 212 F N -1.239 118.769 119.950 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 0.135 0.000 1.275 212 F CB 0.182 39.259 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.436 123.104 120.500 0.280 0.000 2.442 213 R HA 0.152 4.492 4.340 -0.000 0.000 0.291 213 R C -2.355 174.060 176.300 0.191 0.000 1.069 213 R CA -1.418 54.802 56.100 0.200 0.000 1.022 213 R CB -0.108 30.283 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.325 177.040 177.300 0.108 0.000 1.272 214 P CA -0.349 62.863 63.100 0.187 0.000 0.819 214 P CB 1.001 32.798 31.700 0.163 0.000 1.122 215 A N 0.490 123.374 122.820 0.105 0.000 1.929 215 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 215 A C 1.203 178.819 177.584 0.052 0.000 1.176 215 A CA 1.718 53.797 52.037 0.071 0.000 0.628 215 A CB -0.998 18.042 19.000 0.066 0.000 0.816 215 A HN 0.732 nan 8.150 nan 0.000 0.444 216 A N -1.494 121.357 122.820 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 -0.205 51.848 52.037 0.027 0.000 0.775 216 A CB 0.731 19.748 19.000 0.028 0.000 1.340 216 A HN 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.714 121.620 119.914 -0.013 0.000 2.458 217 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 217 V C -0.532 175.532 176.094 -0.050 0.000 1.009 217 V CA 0.353 62.633 62.300 -0.034 0.000 1.091 217 V CB 0.301 32.110 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.112 124.854 119.800 -0.098 0.000 2.340 218 Q HA 0.379 4.719 4.340 -0.000 0.000 0.259 218 Q C -0.211 175.745 176.000 -0.074 0.000 0.964 218 Q CA -0.083 55.648 55.803 -0.121 0.000 0.900 218 Q CB 1.635 30.199 28.738 -0.290 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.808 119.488 115.700 -0.034 0.000 2.400 219 S HA 0.396 4.866 4.470 -0.000 0.000 0.295 219 S C 0.139 174.755 174.600 0.026 0.000 1.113 219 S CA -0.444 57.781 58.200 0.042 0.000 1.064 219 S CB 0.155 63.277 63.200 -0.130 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.885 125.183 121.223 0.124 0.000 2.305 220 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 220 L C -0.425 176.511 176.870 0.111 0.000 1.013 220 L CA -0.915 53.994 54.840 0.114 0.000 0.819 220 L CB 1.470 43.615 42.059 0.145 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.461 122.353 119.914 -0.036 0.000 2.530 221 V HA 0.613 4.733 4.120 -0.000 0.000 0.282 221 V C 0.770 176.591 176.094 -0.455 0.000 1.048 221 V CA -0.200 61.949 62.300 -0.252 0.000 0.997 221 V CB 1.096 32.793 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.304 110.373 108.800 -1.220 0.000 3.013 222 G HA2 0.612 4.572 3.960 -0.000 0.000 0.278 222 G HA3 0.612 4.572 3.960 -0.000 0.000 0.278 222 G C -1.421 172.785 174.900 -1.158 0.000 1.353 222 G CA -0.438 43.651 45.100 -1.684 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.720 117.908 119.070 -0.737 0.000 2.894 223 H HA 0.398 4.954 4.556 -0.000 0.000 0.367 223 H C -1.300 173.969 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.920 31.589 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.418 122.125 119.950 -0.406 0.000 2.413 224 F HA 0.328 4.855 4.527 -0.000 0.000 0.359 224 F C 1.058 176.708 175.800 -0.250 0.000 1.122 224 F CA -0.369 57.503 58.000 -0.214 0.000 1.160 224 F CB 0.690 39.598 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.893 125.796 122.820 0.138 0.000 2.548 225 A HA 0.405 4.725 4.320 -0.000 0.000 0.247 225 A C 1.366 179.029 177.584 0.132 0.000 1.067 225 A CA 0.612 52.748 52.037 0.165 0.000 0.757 225 A CB -0.715 18.372 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.209 111.098 108.800 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 0.404 175.365 174.900 0.102 0.000 0.977 226 G CA 0.759 45.926 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.533 120.037 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.022 176.427 176.300 0.176 0.000 1.351 227 R CA -0.181 55.972 56.100 0.088 0.000 1.052 227 R CB 0.505 30.820 30.300 0.025 0.000 1.354 227 R HN 0.154 nan 8.270 nan 0.000 0.499 228 D N -1.154 119.338 120.400 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 41.095 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.055 113.587 114.554 0.145 0.000 2.875 229 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 229 T C 0.304 175.190 174.700 0.311 0.000 0.995 229 T CA -0.607 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 1.539 117.433 115.700 0.323 0.000 2.671 230 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 230 S C -0.870 173.862 174.600 0.220 0.000 1.116 230 S CA -1.074 57.230 58.200 0.174 0.000 0.912 230 S CB 1.351 64.599 63.200 0.080 0.000 1.130 230 S HN 1.083 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 -0.893 174.709 175.800 -0.331 0.000 1.108 231 F CA -0.905 56.886 58.000 -0.348 0.000 0.957 231 F CB 1.468 40.104 39.000 -0.605 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.413 120.276 119.070 -0.346 0.000 2.954 232 H HA 0.656 5.212 4.556 -0.000 0.000 0.361 232 H C -2.106 173.162 175.328 -0.100 0.000 1.122 232 H CA -1.063 54.822 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 0.712 121.279 120.570 -0.006 0.000 2.433 233 I HA 0.363 4.533 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 39.953 38.000 0.274 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.035 127.531 120.400 0.160 0.000 2.380 234 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 234 D C -0.112 176.213 176.300 0.042 0.000 1.154 234 D CA 0.184 54.267 54.000 0.138 0.000 0.859 234 D CB 1.071 42.008 40.800 0.228 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.405 123.949 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 -0.000 0.000 0.297 235 I C 0.638 176.688 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.042 37.838 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.765 126.405 118.700 -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 -1.154 51.852 53.050 -0.074 0.000 0.913 236 N CB 0.389 38.824 38.487 -0.087 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.715 178.044 177.300 0.048 0.000 1.147 237 P CA 1.054 64.168 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 -1.031 117.692 118.700 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 0.161 0.000 1.134 238 N CA 1.015 54.139 53.050 0.123 0.000 0.878 238 N CB -0.795 37.799 38.487 0.180 0.000 0.972 238 N HN 0.205 nan 8.380 nan 0.000 0.456 239 G N 0.064 108.872 108.800 0.013 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 0.289 45.394 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 -0.874 0.000 2.531 240 S HA 0.604 5.074 4.470 -0.000 0.000 0.279 240 S C 0.055 174.304 174.600 -0.585 0.000 1.305 240 S CA -0.240 57.133 58.200 -1.378 0.000 1.058 240 S CB 1.356 63.704 63.200 -1.420 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.096 123.402 120.570 -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 -0.058 0.000 1.036 241 I CA -0.176 61.038 61.300 -0.143 0.000 1.221 241 I CB 1.133 39.115 38.000 -0.030 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.369 119.922 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.435 174.265 174.700 0.001 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.003 0.000 1.002 242 T CB 0.701 69.594 68.868 0.041 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.782 124.942 121.300 -0.234 0.000 2.216 243 W HA 0.209 4.869 4.660 -0.000 0.000 0.326 243 W C -1.261 174.974 176.519 -0.474 0.000 1.319 243 W CA -0.830 56.392 57.345 -0.205 0.000 1.213 243 W CB 0.483 29.866 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.712 125.506 121.300 -0.843 0.000 1.832 244 W HA 0.293 4.953 4.660 -0.000 0.000 0.297 244 W C 0.662 176.791 176.519 -0.649 0.000 0.891 244 W CA -0.406 56.543 57.345 -0.660 0.000 2.000 244 W CB 0.309 29.313 29.460 -0.761 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.474 108.715 108.800 -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 -0.358 174.695 174.900 0.255 0.000 1.368 245 G CA -0.536 44.407 45.100 -0.262 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 0.254 178.030 177.584 0.320 0.000 1.087 246 A CA -0.527 51.679 52.037 0.282 0.000 0.798 246 A CB 0.020 19.118 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.555 119.352 118.700 0.162 0.000 2.411 247 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 247 N C -0.684 174.796 175.510 -0.050 0.000 1.266 247 N CA 0.729 53.803 53.050 0.039 0.000 0.889 247 N CB -0.017 38.461 38.487 -0.014 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.660 122.140 120.570 -0.151 0.000 2.377 248 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 248 I C 0.601 176.591 176.117 -0.213 0.000 0.987 248 I CA -0.918 60.258 61.300 -0.207 0.000 1.185 248 I CB 1.227 39.055 38.000 -0.286 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.178 125.475 120.400 -0.172 0.000 2.403 249 D HA 0.154 4.794 4.640 -0.000 0.000 0.278 249 D C 0.788 176.998 176.300 -0.150 0.000 1.230 249 D CA -0.357 53.552 54.000 -0.152 0.000 1.062 249 D CB 0.552 41.281 40.800 -0.119 0.000 1.119 249 D HN 0.303 nan 8.370 nan 0.000 0.557 250 K N -1.241 119.086 120.400 -0.122 0.000 2.209 250 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 250 K C 0.212 176.753 176.600 -0.099 0.000 1.048 250 K CA 0.951 57.174 56.287 -0.107 0.000 0.940 250 K CB -0.467 31.981 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 0.121 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 -1.273 60.775 62.100 -0.087 0.000 1.141 251 T CB 0.986 69.805 68.868 -0.081 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.492 nan 4.420 nan 0.000 0.292 252 P C -0.881 176.388 177.300 -0.051 0.000 1.287 252 P CA -0.659 62.397 63.100 -0.074 0.000 0.800 252 P CB 0.563 32.231 31.700 -0.053 0.000 0.945 253 I N 1.967 122.511 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.620 176.804 176.117 0.112 0.000 0.992 253 I CA -1.009 60.298 61.300 0.012 0.000 1.154 253 I CB 1.552 39.504 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.229 127.119 122.820 0.116 0.000 2.545 254 A HA 0.423 4.743 4.320 -0.000 0.000 0.253 254 A C 0.462 178.141 177.584 0.159 0.000 1.074 254 A CA 0.031 52.145 52.037 0.127 0.000 0.760 254 A CB -0.509 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.051 116.671 114.554 0.109 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.316 174.458 174.700 0.122 0.000 0.988 255 T CA -0.939 61.198 62.100 0.062 0.000 0.957 255 T CB 1.074 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 1.642 122.202 120.500 0.099 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.126 176.202 176.300 0.048 0.000 0.987 256 R CA -0.728 55.389 56.100 0.028 0.000 0.901 256 R CB 2.199 32.505 30.300 0.009 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.164 110.018 108.800 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 0.213 0.000 1.481 257 G CA -0.917 44.275 45.100 0.153 0.000 0.914 257 G HN 0.353 nan 8.290 nan 0.000 0.638 258 N N -0.717 118.048 118.700 0.108 0.000 2.314 258 N HA 0.745 5.485 4.740 -0.000 0.000 0.294 258 N C -0.030 175.509 175.510 0.050 0.000 1.029 258 N CA 0.270 53.342 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 1.007 nan 8.380 nan 0.000 0.481 259 G N 0.057 108.869 108.800 0.019 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 -1.006 173.918 174.900 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 0.461 116.164 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 260 S C -0.952 173.635 174.600 -0.023 0.000 1.118 260 S CA -0.502 57.664 58.200 -0.056 0.000 1.074 260 S CB 1.047 64.159 63.200 -0.147 0.000 1.038 260 S HN 0.830 nan 8.310 nan 0.000 0.498 261 Y N -0.428 119.746 120.300 -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 0.532 38.946 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.009 123.001 119.950 0.070 0.000 2.420 262 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 262 F C 0.930 176.785 175.800 0.093 0.000 1.113 262 F CA -1.235 56.756 58.000 -0.014 0.000 1.059 262 F CB 1.377 40.378 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.155 121.849 120.570 0.207 0.000 2.206 263 I HA -0.118 4.052 4.170 -0.000 0.000 0.239 263 I C 1.247 177.440 176.117 0.127 0.000 1.078 263 I CA 0.828 62.237 61.300 0.180 0.000 1.367 263 I CB -0.167 37.883 38.000 0.083 0.000 1.078 263 I HN 0.469 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 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543