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 1rm3_1_B DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDAGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQA 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.485 176.600 -0.192 0.000 0.988 0 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 0 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 1 L N 3.415 124.506 121.223 -0.219 0.000 2.360 1 L HA 0.340 4.680 4.340 0.000 0.000 0.276 1 L C -0.778 175.955 176.870 -0.228 0.000 1.121 1 L CA 0.369 55.021 54.840 -0.313 0.000 0.845 1 L CB 0.728 42.606 42.059 -0.301 0.000 1.143 1 L HN 0.095 nan 8.230 nan 0.000 0.452 2 K N 4.413 124.664 120.400 -0.249 0.000 2.292 2 K HA 0.299 4.619 4.320 0.000 0.000 0.290 2 K C -1.059 175.422 176.600 -0.198 0.000 1.083 2 K CA -0.321 55.856 56.287 -0.183 0.000 0.918 2 K CB 0.627 33.030 32.500 -0.161 0.000 1.089 2 K HN 0.406 nan 8.250 nan 0.000 0.473 3 V N 2.607 122.429 119.914 -0.153 0.000 2.472 3 V HA 0.472 4.592 4.120 0.000 0.000 0.290 3 V C -0.100 175.873 176.094 -0.202 0.000 1.037 3 V CA -0.807 61.398 62.300 -0.158 0.000 0.908 3 V CB 1.512 33.312 31.823 -0.038 0.000 0.985 3 V HN 0.799 nan 8.190 nan 0.000 0.454 4 A N 5.888 128.499 122.820 -0.347 0.000 2.343 4 A HA 0.839 5.159 4.320 0.000 0.000 0.316 4 A C -0.734 176.665 177.584 -0.308 0.000 1.104 4 A CA -0.558 51.215 52.037 -0.440 0.000 0.768 4 A CB 0.773 19.128 19.000 -1.076 0.000 1.213 4 A HN 0.770 nan 8.150 nan 0.000 0.456 5 I N 2.962 123.459 120.570 -0.122 0.000 2.312 5 I HA 0.203 4.373 4.170 0.000 0.000 0.290 5 I C 0.188 176.350 176.117 0.074 0.000 1.008 5 I CA -0.238 61.040 61.300 -0.036 0.000 1.226 5 I CB 1.107 39.175 38.000 0.114 0.000 1.371 5 I HN 0.678 nan 8.210 nan 0.000 0.468 6 N N 6.004 124.751 118.700 0.079 0.000 2.485 6 N HA 0.385 5.125 4.740 0.000 0.000 0.243 6 N C -0.251 175.399 175.510 0.234 0.000 0.987 6 N CA -0.017 53.170 53.050 0.229 0.000 0.940 6 N CB 1.246 39.906 38.487 0.288 0.000 1.122 6 N HN 0.936 nan 8.380 nan 0.000 0.509 7 G N 3.416 112.369 108.800 0.255 0.000 2.826 7 G HA2 -0.206 3.754 3.960 0.000 0.000 0.623 7 G HA3 -0.206 3.754 3.960 0.000 0.000 0.623 7 G C -0.665 174.411 174.900 0.293 0.000 1.127 7 G CA -0.787 44.461 45.100 0.246 0.000 1.165 7 G HN 0.544 nan 8.290 nan 0.000 0.504 8 F N 3.344 123.359 119.950 0.108 0.000 2.833 8 F HA 0.492 5.019 4.527 0.000 0.000 0.327 8 F C 1.251 177.109 175.800 0.095 0.000 1.184 8 F CA -0.099 57.962 58.000 0.102 0.000 1.328 8 F CB -0.201 38.862 39.000 0.104 0.000 1.440 8 F HN 0.578 nan 8.300 nan 0.000 0.569 9 G N 0.910 109.752 108.800 0.069 0.000 2.630 9 G HA2 0.133 4.093 3.960 0.000 0.000 0.223 9 G HA3 0.133 4.093 3.960 0.000 0.000 0.223 9 G C 1.128 175.990 174.900 -0.063 0.000 1.434 9 G CA -0.388 44.717 45.100 0.008 0.000 1.057 9 G HN 0.118 nan 8.290 nan 0.000 0.570 10 R N -0.788 119.705 120.500 -0.012 0.000 2.094 10 R HA -0.074 4.266 4.340 0.000 0.000 0.239 10 R C 2.424 178.732 176.300 0.015 0.000 1.137 10 R CA 0.897 56.993 56.100 -0.006 0.000 0.943 10 R CB -0.954 29.366 30.300 0.032 0.000 0.850 10 R HN 0.403 nan 8.270 nan 0.000 0.433 11 I N -0.065 120.538 120.570 0.056 0.000 2.252 11 I HA -0.095 4.075 4.170 0.000 0.000 0.245 11 I C 2.399 178.584 176.117 0.114 0.000 1.102 11 I CA 1.437 62.805 61.300 0.114 0.000 1.385 11 I CB -1.763 36.328 38.000 0.151 0.000 1.064 11 I HN 0.217 nan 8.210 nan 0.000 0.414 12 G N 0.994 109.838 108.800 0.074 0.000 2.440 12 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 12 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 12 G C 1.885 176.814 174.900 0.048 0.000 1.154 12 G CA 0.432 45.608 45.100 0.126 0.000 0.767 12 G HN 0.343 nan 8.290 nan 0.000 0.552 13 R N -0.201 120.127 120.500 -0.288 0.000 2.127 13 R HA 0.066 4.406 4.340 0.000 0.000 0.217 13 R C 2.343 178.554 176.300 -0.149 0.000 1.074 13 R CA 0.925 56.749 56.100 -0.460 0.000 0.991 13 R CB -0.314 29.579 30.300 -0.678 0.000 0.895 13 R HN 0.292 nan 8.270 nan 0.000 0.450 14 N N 0.629 119.308 118.700 -0.036 0.000 2.188 14 N HA -0.149 4.591 4.740 0.000 0.000 0.184 14 N C 1.348 176.829 175.510 -0.048 0.000 1.018 14 N CA 0.942 54.013 53.050 0.034 0.000 0.858 14 N CB -0.169 38.388 38.487 0.117 0.000 0.989 14 N HN 0.080 nan 8.380 nan 0.000 0.426 15 F N 1.052 120.944 119.950 -0.097 0.000 2.046 15 F HA -0.148 4.379 4.527 0.000 0.000 0.297 15 F C 1.999 177.752 175.800 -0.078 0.000 1.123 15 F CA 1.013 58.951 58.000 -0.103 0.000 1.199 15 F CB -0.696 38.287 39.000 -0.029 0.000 0.972 15 F HN 0.013 nan 8.300 nan 0.000 0.474 16 L N 1.424 122.648 121.223 0.002 0.000 2.013 16 L HA -0.156 4.184 4.340 0.000 0.000 0.212 16 L C 1.274 178.058 176.870 -0.142 0.000 1.073 16 L CA 1.645 56.462 54.840 -0.038 0.000 0.753 16 L CB -0.796 41.413 42.059 0.250 0.000 0.890 16 L HN 0.044 nan 8.230 nan 0.000 0.432 17 R N -0.466 119.917 120.500 -0.195 0.000 3.152 17 R HA 0.005 4.345 4.340 0.000 0.000 0.209 17 R C 0.472 176.715 176.300 -0.095 0.000 1.649 17 R CA 0.797 56.759 56.100 -0.229 0.000 1.185 17 R CB -0.837 29.262 30.300 -0.336 0.000 1.258 17 R HN 0.541 nan 8.270 nan 0.000 0.656 18 H N -0.416 118.588 119.070 -0.110 0.000 4.668 18 H HA -0.202 4.354 4.556 0.000 0.000 0.095 18 H C 1.416 176.777 175.328 0.056 0.000 0.599 18 H CA 1.687 57.758 56.048 0.038 0.000 1.148 18 H CB -1.234 28.660 29.762 0.221 0.000 0.502 18 H HN 0.584 nan 8.280 nan 0.000 0.702 19 G N 1.363 110.194 108.800 0.052 0.000 2.623 19 G HA2 0.009 3.969 3.960 0.000 0.000 0.214 19 G HA3 0.009 3.969 3.960 0.000 0.000 0.214 19 G C 0.667 175.543 174.900 -0.041 0.000 1.138 19 G CA 0.247 45.368 45.100 0.035 0.000 0.794 19 G HN 0.242 nan 8.290 nan 0.000 0.535 20 R N 0.545 120.996 120.500 -0.082 0.000 2.641 20 R HA 0.282 4.622 4.340 0.000 0.000 0.269 20 R C 0.031 176.280 176.300 -0.086 0.000 1.074 20 R CA -0.192 55.857 56.100 -0.084 0.000 1.133 20 R CB 0.746 30.980 30.300 -0.110 0.000 1.029 20 R HN 0.214 nan 8.270 nan 0.000 0.488 21 K N 1.706 122.067 120.400 -0.065 0.000 2.182 21 K HA 0.056 4.376 4.320 0.000 0.000 0.262 21 K C -0.774 175.793 176.600 -0.055 0.000 0.957 21 K CA -0.351 55.901 56.287 -0.060 0.000 0.842 21 K CB 0.834 33.308 32.500 -0.043 0.000 1.099 21 K HN 0.482 nan 8.250 nan 0.000 0.438 22 D N 1.638 122.006 120.400 -0.054 0.000 2.697 22 D HA -0.172 4.468 4.640 0.000 0.000 0.235 22 D C -0.684 175.586 176.300 -0.051 0.000 1.167 22 D CA 0.889 54.860 54.000 -0.047 0.000 0.656 22 D CB -0.909 39.868 40.800 -0.037 0.000 1.025 22 D HN 0.490 nan 8.370 nan 0.000 0.419 23 S N 0.904 116.567 115.700 -0.061 0.000 2.549 23 S HA 0.286 4.756 4.470 0.000 0.000 0.279 23 S C -0.800 173.765 174.600 -0.059 0.000 1.321 23 S CA -0.977 57.184 58.200 -0.065 0.000 1.054 23 S CB 1.340 64.492 63.200 -0.079 0.000 0.899 23 S HN 0.066 nan 8.310 nan 0.000 0.497 24 P HA 0.201 nan 4.420 nan 0.000 0.249 24 P C -0.425 176.831 177.300 -0.073 0.000 1.229 24 P CA 0.217 63.281 63.100 -0.060 0.000 0.788 24 P CB 0.019 31.689 31.700 -0.050 0.000 1.072 25 L N 0.042 121.227 121.223 -0.064 0.000 2.331 25 L HA 0.547 4.887 4.340 0.000 0.000 0.275 25 L C -0.212 176.626 176.870 -0.053 0.000 1.022 25 L CA -0.702 54.104 54.840 -0.057 0.000 0.812 25 L CB 1.479 43.526 42.059 -0.019 0.000 1.257 25 L HN -0.250 nan 8.230 nan 0.000 0.435 26 D N 1.265 121.633 120.400 -0.054 0.000 2.402 26 D HA 0.290 4.930 4.640 0.000 0.000 0.252 26 D C -0.987 175.296 176.300 -0.028 0.000 1.294 26 D CA -0.315 53.660 54.000 -0.042 0.000 0.948 26 D CB 1.727 42.492 40.800 -0.059 0.000 1.202 26 D HN 0.083 nan 8.370 nan 0.000 0.561 27 V N 4.605 124.524 119.914 0.009 0.000 2.415 27 V HA 0.104 4.224 4.120 0.000 0.000 0.267 27 V C 1.621 177.718 176.094 0.005 0.000 1.042 27 V CA -0.033 62.286 62.300 0.032 0.000 1.000 27 V CB 0.777 32.659 31.823 0.098 0.000 1.015 27 V HN 0.595 nan 8.190 nan 0.000 0.478 28 V N 3.234 123.133 119.914 -0.026 0.000 3.621 28 V HA 0.452 4.572 4.120 0.000 0.000 0.263 28 V C 0.424 176.513 176.094 -0.008 0.000 1.272 28 V CA 0.279 62.567 62.300 -0.020 0.000 1.080 28 V CB 0.881 32.685 31.823 -0.032 0.000 0.816 28 V HN 0.513 nan 8.190 nan 0.000 0.451 29 V N 0.195 120.097 119.914 -0.021 0.000 3.087 29 V HA 0.669 4.789 4.120 0.000 0.000 0.306 29 V C -1.811 174.290 176.094 0.010 0.000 1.187 29 V CA -0.752 61.561 62.300 0.022 0.000 0.999 29 V CB 2.586 34.478 31.823 0.116 0.000 1.049 29 V HN 0.314 nan 8.190 nan 0.000 0.431 30 I N 3.842 124.423 120.570 0.020 0.000 2.569 30 I HA 0.451 4.621 4.170 0.000 0.000 0.290 30 I C -0.995 175.162 176.117 0.066 0.000 1.088 30 I CA -0.649 60.635 61.300 -0.027 0.000 1.047 30 I CB 2.216 40.029 38.000 -0.313 0.000 1.237 30 I HN 0.667 nan 8.210 nan 0.000 0.421 31 N N 4.535 123.330 118.700 0.159 0.000 2.609 31 N HA 0.162 4.902 4.740 0.000 0.000 0.234 31 N C -1.322 174.271 175.510 0.137 0.000 1.001 31 N CA -0.257 52.894 53.050 0.168 0.000 0.926 31 N CB 0.587 39.228 38.487 0.256 0.000 1.130 31 N HN 0.423 nan 8.380 nan 0.000 0.510 32 D N 2.600 123.050 120.400 0.084 0.000 2.349 32 D HA 0.344 4.984 4.640 0.000 0.000 0.232 32 D C 0.735 177.099 176.300 0.106 0.000 1.071 32 D CA -0.521 53.551 54.000 0.121 0.000 0.832 32 D CB 1.722 42.576 40.800 0.091 0.000 1.086 32 D HN 0.509 nan 8.370 nan 0.000 0.504 33 A N 3.556 126.449 122.820 0.120 0.000 1.972 33 A HA 0.124 4.444 4.320 0.000 0.000 0.219 33 A C 1.399 179.033 177.584 0.082 0.000 1.169 33 A CA 1.312 53.404 52.037 0.092 0.000 0.635 33 A CB -0.695 18.361 19.000 0.093 0.000 0.810 33 A HN 0.567 nan 8.150 nan 0.000 0.446 37 V N 0.597 120.542 119.914 0.051 0.000 2.323 37 V HA -0.086 4.034 4.120 0.000 0.000 0.244 37 V C 2.849 178.991 176.094 0.079 0.000 1.041 37 V CA 2.304 64.633 62.300 0.049 0.000 1.025 37 V CB -0.609 31.235 31.823 0.035 0.000 0.656 37 V HN 0.736 nan 8.190 nan 0.000 0.451 38 K N -0.213 120.233 120.400 0.078 0.000 2.103 38 K HA -0.265 4.055 4.320 0.000 0.000 0.207 38 K C 2.305 178.993 176.600 0.147 0.000 1.048 38 K CA 1.792 58.136 56.287 0.096 0.000 0.930 38 K CB -0.190 32.346 32.500 0.060 0.000 0.716 38 K HN 0.477 nan 8.250 nan 0.000 0.444 39 Q N 0.241 120.125 119.800 0.140 0.000 2.046 39 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 39 Q C 2.089 178.246 176.000 0.260 0.000 0.975 39 Q CA 1.386 57.302 55.803 0.189 0.000 0.836 39 Q CB -0.064 28.764 28.738 0.151 0.000 0.896 39 Q HN 0.348 nan 8.270 nan 0.000 0.428 40 A N -0.097 122.869 122.820 0.243 0.000 1.902 40 A HA -0.201 4.119 4.320 0.000 0.000 0.217 40 A C 2.135 179.934 177.584 0.358 0.000 1.181 40 A CA 1.875 54.121 52.037 0.349 0.000 0.623 40 A CB -0.871 18.190 19.000 0.102 0.000 0.818 40 A HN 0.426 nan 8.150 nan 0.000 0.443 41 S N -1.532 114.308 115.700 0.234 0.000 2.368 41 S HA -0.216 4.254 4.470 0.000 0.000 0.224 41 S C 2.013 176.747 174.600 0.223 0.000 1.029 41 S CA 1.740 60.062 58.200 0.203 0.000 0.988 41 S CB -0.498 62.792 63.200 0.150 0.000 0.838 41 S HN 0.783 nan 8.310 nan 0.000 0.462 42 H N 1.073 120.248 119.070 0.176 0.000 2.299 42 H HA 0.146 4.702 4.556 0.000 0.000 0.302 42 H C 1.886 177.352 175.328 0.231 0.000 1.078 42 H CA 2.075 58.259 56.048 0.227 0.000 1.323 42 H CB -0.411 29.481 29.762 0.217 0.000 1.381 42 H HN 0.345 nan 8.280 nan 0.000 0.498 43 L N -0.074 121.284 121.223 0.226 0.000 2.362 43 L HA -0.097 4.243 4.340 0.000 0.000 0.219 43 L C 2.132 179.020 176.870 0.031 0.000 1.134 43 L CA 0.448 55.356 54.840 0.114 0.000 0.807 43 L CB -0.243 41.901 42.059 0.141 0.000 0.927 43 L HN 0.329 nan 8.230 nan 0.000 0.447 44 L N -0.476 120.806 121.223 0.098 0.000 2.162 44 L HA -0.069 4.271 4.340 0.000 0.000 0.205 44 L C 2.421 179.312 176.870 0.034 0.000 1.086 44 L CA 1.677 56.561 54.840 0.074 0.000 0.778 44 L CB -0.524 41.710 42.059 0.291 0.000 0.928 44 L HN -0.024 nan 8.230 nan 0.000 0.446 45 K N -0.613 119.751 120.400 -0.059 0.000 2.062 45 K HA -0.053 4.267 4.320 0.000 0.000 0.205 45 K C -0.345 175.937 176.600 -0.530 0.000 1.051 45 K CA 0.904 57.005 56.287 -0.311 0.000 0.941 45 K CB -0.083 32.060 32.500 -0.595 0.000 0.719 45 K HN 0.296 nan 8.250 nan 0.000 0.440 46 Y N 0.890 121.113 120.300 -0.127 0.000 2.334 46 Y HA 0.285 4.835 4.550 0.000 0.000 0.336 46 Y C -0.388 175.454 175.900 -0.096 0.000 0.960 46 Y CA -1.370 56.645 58.100 -0.142 0.000 1.164 46 Y CB 1.359 39.648 38.460 -0.284 0.000 1.155 46 Y HN -0.092 nan 8.280 nan 0.000 0.478 47 D N 1.260 121.701 120.400 0.068 0.000 2.696 47 D HA 0.203 4.843 4.640 0.000 0.000 0.251 47 D C 0.130 176.449 176.300 0.031 0.000 1.188 47 D CA -0.161 53.854 54.000 0.025 0.000 0.876 47 D CB 2.022 42.807 40.800 -0.025 0.000 1.334 47 D HN 0.504 nan 8.370 nan 0.000 0.540 48 S N 2.543 118.264 115.700 0.034 0.000 2.469 48 S HA -0.044 4.426 4.470 0.000 0.000 0.238 48 S C 1.782 176.386 174.600 0.007 0.000 0.998 48 S CA 0.691 58.908 58.200 0.029 0.000 0.957 48 S CB 0.270 63.495 63.200 0.042 0.000 0.764 48 S HN 0.587 nan 8.310 nan 0.000 0.514 49 I N -0.278 120.288 120.570 -0.007 0.000 3.194 49 I HA 0.120 4.290 4.170 0.000 0.000 0.271 49 I C 1.471 177.550 176.117 -0.062 0.000 1.150 49 I CA 0.535 61.816 61.300 -0.031 0.000 1.440 49 I CB 0.036 38.020 38.000 -0.026 0.000 1.276 49 I HN 0.143 nan 8.210 nan 0.000 0.457 50 L N 0.688 121.872 121.223 -0.065 0.000 2.492 50 L HA 0.256 4.596 4.340 0.000 0.000 0.223 50 L C 1.064 177.876 176.870 -0.097 0.000 1.132 50 L CA 0.310 55.079 54.840 -0.119 0.000 0.850 50 L CB -0.597 41.392 42.059 -0.118 0.000 0.966 50 L HN 0.444 nan 8.230 nan 0.000 0.454 51 G N -0.199 108.574 108.800 -0.044 0.000 2.796 51 G HA2 -0.231 3.729 3.960 0.000 0.000 0.571 51 G HA3 -0.231 3.729 3.960 0.000 0.000 0.571 51 G C -0.199 174.710 174.900 0.014 0.000 1.370 51 G CA -0.581 44.512 45.100 -0.012 0.000 0.856 51 G HN -0.021 nan 8.290 nan 0.000 0.538 52 T N 1.566 116.146 114.554 0.044 0.000 2.817 52 T HA 0.351 4.701 4.350 0.000 0.000 0.295 52 T C 0.439 175.179 174.700 0.067 0.000 0.958 52 T CA 0.120 62.241 62.100 0.036 0.000 1.157 52 T CB 0.404 69.308 68.868 0.061 0.000 0.898 52 T HN 0.754 nan 8.240 nan 0.000 0.536 53 F N 4.129 123.985 119.950 -0.156 0.000 2.571 53 F HA 0.052 4.579 4.527 0.000 0.000 0.390 53 F C 0.729 176.458 175.800 -0.118 0.000 1.043 53 F CA -1.670 56.251 58.000 -0.132 0.000 1.164 53 F CB -0.224 38.679 39.000 -0.162 0.000 1.049 53 F HN 0.494 nan 8.300 nan 0.000 0.552 54 D N 5.185 125.659 120.400 0.122 0.000 2.545 54 D HA 0.478 5.118 4.640 0.000 0.000 0.227 54 D C -0.816 175.275 176.300 -0.348 0.000 1.150 54 D CA 0.331 54.279 54.000 -0.086 0.000 1.046 54 D CB -0.456 40.356 40.800 0.020 0.000 1.098 54 D HN 0.705 nan 8.370 nan 0.000 0.502 55 A N 2.517 124.998 122.820 -0.564 0.000 2.583 55 A HA 0.336 4.656 4.320 0.000 0.000 0.292 55 A C -1.254 176.053 177.584 -0.462 0.000 1.045 55 A CA -0.951 50.699 52.037 -0.645 0.000 0.672 55 A CB 1.076 19.269 19.000 -1.344 0.000 1.283 55 A HN 0.218 nan 8.150 nan 0.000 0.419 56 D N 1.403 121.626 120.400 -0.295 0.000 2.352 56 D HA 0.438 5.079 4.640 0.000 0.000 0.245 56 D C -0.766 175.425 176.300 -0.182 0.000 1.224 56 D CA 0.556 54.445 54.000 -0.184 0.000 0.879 56 D CB 0.789 41.525 40.800 -0.107 0.000 1.057 56 D HN 0.292 nan 8.370 nan 0.000 0.491 57 V N 5.605 125.425 119.914 -0.156 0.000 2.487 57 V HA 0.466 4.586 4.120 0.000 0.000 0.298 57 V C 0.295 176.374 176.094 -0.025 0.000 1.028 57 V CA -0.681 61.567 62.300 -0.086 0.000 0.860 57 V CB 1.638 33.422 31.823 -0.066 0.000 0.991 57 V HN 0.556 nan 8.190 nan 0.000 0.427 58 K N 1.647 122.051 120.400 0.006 0.000 2.533 58 K HA 0.660 4.980 4.320 0.000 0.000 0.284 58 K C -0.206 176.418 176.600 0.040 0.000 1.025 58 K CA -0.660 55.646 56.287 0.030 0.000 0.900 58 K CB 1.887 34.399 32.500 0.019 0.000 1.519 58 K HN 0.562 nan 8.250 nan 0.000 0.432 59 T N -1.684 112.899 114.554 0.048 0.000 3.225 59 T HA 0.354 4.704 4.350 0.000 0.000 0.347 59 T C 1.377 176.094 174.700 0.029 0.000 1.254 59 T CA 0.080 62.206 62.100 0.043 0.000 0.950 59 T CB -0.610 68.287 68.868 0.048 0.000 1.873 59 T HN 0.799 nan 8.240 nan 0.000 0.563 60 G N 1.480 110.290 108.800 0.017 0.000 3.208 60 G HA2 -0.249 3.711 3.960 0.000 0.000 1.016 60 G HA3 -0.249 3.711 3.960 0.000 0.000 1.016 60 G C 0.225 175.136 174.900 0.018 0.000 1.026 60 G CA 1.146 46.255 45.100 0.016 0.000 0.854 60 G HN 1.122 nan 8.290 nan 0.000 1.121 61 D N -2.849 117.561 120.400 0.016 0.000 2.513 61 D HA 0.280 4.920 4.640 0.000 0.000 0.222 61 D C 1.335 177.645 176.300 0.016 0.000 1.210 61 D CA 0.734 54.745 54.000 0.017 0.000 0.825 61 D CB 0.410 41.220 40.800 0.015 0.000 1.037 61 D HN 0.418 nan 8.370 nan 0.000 0.506 62 S N -1.415 114.294 115.700 0.015 0.000 2.666 62 S HA 0.685 5.155 4.470 0.000 0.000 0.239 62 S C 0.589 175.196 174.600 0.012 0.000 1.031 62 S CA -0.039 58.169 58.200 0.013 0.000 1.015 62 S CB 0.731 63.939 63.200 0.013 0.000 0.981 62 S HN 0.424 nan 8.310 nan 0.000 0.547 63 A N 1.305 124.131 122.820 0.011 0.000 2.557 63 A HA 0.834 5.154 4.320 0.000 0.000 0.292 63 A C -1.346 176.244 177.584 0.009 0.000 1.139 63 A CA -0.935 51.105 52.037 0.006 0.000 0.665 63 A CB 0.521 19.526 19.000 0.008 0.000 1.285 63 A HN 0.834 nan 8.150 nan 0.000 0.433 64 I N -2.121 118.452 120.570 0.004 0.000 3.145 64 I HA 0.914 5.084 4.170 0.000 0.000 0.313 64 I C -0.398 175.729 176.117 0.017 0.000 1.122 64 I CA -0.707 60.603 61.300 0.017 0.000 0.987 64 I CB 2.407 40.420 38.000 0.022 0.000 1.236 64 I HN 0.900 nan 8.210 nan 0.000 0.453 65 S N 1.902 117.614 115.700 0.020 0.000 2.541 65 S HA 0.793 5.263 4.470 0.000 0.000 0.280 65 S C -1.127 173.477 174.600 0.006 0.000 1.112 65 S CA -0.621 57.589 58.200 0.015 0.000 0.925 65 S CB 1.897 65.102 63.200 0.008 0.000 1.067 65 S HN 0.608 nan 8.310 nan 0.000 0.479 66 V N 2.722 122.641 119.914 0.008 0.000 2.376 66 V HA 0.428 4.548 4.120 0.000 0.000 0.287 66 V C -0.612 175.466 176.094 -0.026 0.000 1.015 66 V CA -0.538 61.740 62.300 -0.036 0.000 0.834 66 V CB 0.836 32.666 31.823 0.011 0.000 1.001 66 V HN 1.093 nan 8.190 nan 0.000 0.428 67 D N 4.469 124.826 120.400 -0.072 0.000 2.751 67 D HA -0.207 4.433 4.640 0.000 0.000 0.233 67 D C 1.357 177.657 176.300 -0.001 0.000 1.149 67 D CA 1.929 55.912 54.000 -0.030 0.000 0.682 67 D CB -1.025 39.796 40.800 0.035 0.000 1.068 67 D HN 1.358 nan 8.370 nan 0.000 0.429 68 G N -0.270 108.526 108.800 -0.006 0.000 2.299 68 G HA2 -0.370 3.590 3.960 0.000 0.000 0.237 68 G HA3 -0.370 3.590 3.960 0.000 0.000 0.237 68 G C 0.398 175.304 174.900 0.011 0.000 1.027 68 G CA 0.478 45.579 45.100 0.002 0.000 0.619 68 G HN 0.564 nan 8.290 nan 0.000 0.513 69 K N 1.466 121.880 120.400 0.023 0.000 2.349 69 K HA 0.503 4.823 4.320 0.000 0.000 0.289 69 K C 0.361 176.976 176.600 0.025 0.000 1.064 69 K CA -0.393 55.911 56.287 0.028 0.000 0.947 69 K CB 0.655 33.184 32.500 0.047 0.000 1.007 69 K HN 0.076 nan 8.250 nan 0.000 0.478 70 V N 6.686 126.610 119.914 0.017 0.000 2.583 70 V HA 0.263 4.383 4.120 0.000 0.000 0.287 70 V C 0.293 176.396 176.094 0.014 0.000 1.051 70 V CA -0.361 61.947 62.300 0.015 0.000 1.010 70 V CB 0.922 32.752 31.823 0.011 0.000 0.988 70 V HN 0.657 nan 8.190 nan 0.000 0.478 71 I N 4.258 124.834 120.570 0.011 0.000 2.447 71 I HA 0.396 4.566 4.170 0.000 0.000 0.287 71 I C 0.024 176.138 176.117 -0.005 0.000 1.023 71 I CA -0.722 60.580 61.300 0.003 0.000 1.083 71 I CB 1.776 39.774 38.000 -0.003 0.000 1.245 71 I HN 0.553 nan 8.210 nan 0.000 0.434 72 K N 4.912 125.317 120.400 0.007 0.000 2.355 72 K HA 0.445 4.766 4.320 0.000 0.000 0.270 72 K C -1.104 175.500 176.600 0.007 0.000 1.003 72 K CA -0.133 56.164 56.287 0.017 0.000 0.957 72 K CB 0.918 33.443 32.500 0.042 0.000 0.939 72 K HN 0.413 nan 8.250 nan 0.000 0.482 73 V N 5.335 125.252 119.914 0.005 0.000 2.531 73 V HA 0.375 4.495 4.120 0.000 0.000 0.301 73 V C -0.535 175.570 176.094 0.018 0.000 1.034 73 V CA -0.815 61.480 62.300 -0.007 0.000 0.865 73 V CB 1.319 33.121 31.823 -0.035 0.000 0.995 73 V HN 0.693 nan 8.190 nan 0.000 0.424 74 V N 1.836 121.770 119.914 0.034 0.000 3.113 74 V HA 0.910 5.031 4.120 0.000 0.000 0.316 74 V C -0.209 175.896 176.094 0.019 0.000 1.125 74 V CA -0.695 61.617 62.300 0.019 0.000 1.026 74 V CB 2.476 34.300 31.823 0.001 0.000 1.080 74 V HN 0.734 nan 8.190 nan 0.000 0.444 75 S N 1.172 116.874 115.700 0.002 0.000 2.381 75 S HA 0.548 5.018 4.470 0.000 0.000 0.193 75 S C -1.559 173.038 174.600 -0.004 0.000 1.287 75 S CA -0.470 57.739 58.200 0.015 0.000 1.199 75 S CB 0.217 63.432 63.200 0.026 0.000 1.214 75 S HN 0.953 nan 8.310 nan 0.000 0.444 76 D N 1.110 121.499 120.400 -0.017 0.000 2.620 76 D HA 0.288 4.928 4.640 0.000 0.000 0.252 76 D C 0.684 176.985 176.300 0.002 0.000 1.207 76 D CA -0.699 53.280 54.000 -0.035 0.000 0.884 76 D CB 1.131 41.869 40.800 -0.104 0.000 1.262 76 D HN 0.205 nan 8.370 nan 0.000 0.552 77 R N 1.716 122.238 120.500 0.036 0.000 2.189 77 R HA -0.050 4.290 4.340 0.000 0.000 0.223 77 R C 0.159 176.525 176.300 0.110 0.000 1.092 77 R CA 0.613 56.771 56.100 0.096 0.000 0.989 77 R CB 0.165 30.517 30.300 0.086 0.000 0.876 77 R HN 0.182 nan 8.270 nan 0.000 0.457 78 N N 0.558 119.264 118.700 0.010 0.000 2.462 78 N HA 0.125 4.865 4.740 0.000 0.000 0.242 78 N C -2.179 173.215 175.510 -0.194 0.000 1.010 78 N CA -2.424 50.593 53.050 -0.056 0.000 0.939 78 N CB 1.721 40.176 38.487 -0.053 0.000 1.127 78 N HN -0.132 nan 8.380 nan 0.000 0.509 79 P HA -0.197 nan 4.420 nan 0.000 0.216 79 P C 1.468 178.521 177.300 -0.411 0.000 1.150 79 P CA 0.670 63.460 63.100 -0.517 0.000 0.843 79 P CB 0.371 31.436 31.700 -1.058 0.000 0.787 80 V N 0.132 119.857 119.914 -0.315 0.000 2.469 80 V HA -0.214 3.906 4.120 0.000 0.000 0.251 80 V C 1.416 177.388 176.094 -0.203 0.000 1.064 80 V CA 2.021 64.191 62.300 -0.216 0.000 1.066 80 V CB -1.000 30.735 31.823 -0.147 0.000 0.667 80 V HN 0.142 nan 8.190 nan 0.000 0.461 81 N N 0.080 118.650 118.700 -0.217 0.000 2.398 81 N HA 0.155 4.895 4.740 0.000 0.000 0.188 81 N C 0.383 175.721 175.510 -0.286 0.000 1.122 81 N CA 0.108 53.040 53.050 -0.197 0.000 0.866 81 N CB -0.062 38.338 38.487 -0.145 0.000 0.970 81 N HN 0.436 nan 8.380 nan 0.000 0.462 82 L N 2.583 123.522 121.223 -0.474 0.000 2.426 82 L HA 0.138 4.478 4.340 0.000 0.000 0.271 82 L C -1.341 175.175 176.870 -0.590 0.000 1.169 82 L CA -1.185 53.175 54.840 -0.801 0.000 0.836 82 L CB 0.413 41.474 42.059 -1.664 0.000 1.112 82 L HN -0.145 nan 8.230 nan 0.000 0.465 83 P HA -0.049 nan 4.420 nan 0.000 0.237 83 P C 0.615 178.069 177.300 0.257 0.000 1.723 83 P CA 0.212 63.284 63.100 -0.047 0.000 0.882 83 P CB -0.178 31.521 31.700 -0.001 0.000 1.810 84 W N 0.597 121.909 121.300 0.021 0.000 2.378 84 W HA -0.081 4.579 4.660 0.000 0.000 0.313 84 W C 2.499 179.031 176.519 0.022 0.000 1.197 84 W CA 0.618 57.977 57.345 0.023 0.000 1.304 84 W CB -0.922 28.562 29.460 0.040 0.000 1.148 84 W HN 0.141 nan 8.180 nan 0.000 0.494 85 G N 0.491 109.459 108.800 0.280 0.000 2.418 85 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 85 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 85 G C 1.032 176.007 174.900 0.125 0.000 1.158 85 G CA 1.448 46.646 45.100 0.164 0.000 0.771 85 G HN 0.107 nan 8.290 nan 0.000 0.545 86 D N 0.626 121.096 120.400 0.116 0.000 2.149 86 D HA -0.090 4.550 4.640 0.000 0.000 0.198 86 D C 2.450 178.803 176.300 0.089 0.000 0.990 86 D CA 0.961 55.012 54.000 0.085 0.000 0.839 86 D CB -0.207 40.634 40.800 0.067 0.000 0.948 86 D HN 0.347 nan 8.370 nan 0.000 0.460 87 M N -0.805 118.871 119.600 0.127 0.000 2.556 87 M HA 0.142 4.622 4.480 0.000 0.000 0.245 87 M C 0.939 177.275 176.300 0.060 0.000 1.128 87 M CA 0.472 55.832 55.300 0.099 0.000 1.069 87 M CB 0.631 33.315 32.600 0.140 0.000 1.469 87 M HN 0.030 nan 8.290 nan 0.000 0.494 88 G N 2.169 111.011 108.800 0.071 0.000 2.225 88 G HA2 -0.199 3.761 3.960 0.000 0.000 0.264 88 G HA3 -0.199 3.761 3.960 0.000 0.000 0.264 88 G C -0.104 174.793 174.900 -0.006 0.000 1.060 88 G CA -0.459 44.665 45.100 0.040 0.000 0.833 88 G HN 0.356 nan 8.290 nan 0.000 0.498 89 I N 0.840 121.399 120.570 -0.018 0.000 2.598 89 I HA 0.103 4.273 4.170 0.000 0.000 0.284 89 I C 1.059 177.109 176.117 -0.112 0.000 1.140 89 I CA -0.024 61.187 61.300 -0.149 0.000 1.420 89 I CB 0.737 38.513 38.000 -0.375 0.000 1.387 89 I HN 0.136 nan 8.210 nan 0.000 0.553 90 D N 4.746 125.053 120.400 -0.156 0.000 2.197 90 D HA 0.035 4.675 4.640 0.000 0.000 0.212 90 D C 0.420 176.716 176.300 -0.006 0.000 0.963 90 D CA 1.097 55.033 54.000 -0.106 0.000 0.864 90 D CB 0.441 40.960 40.800 -0.467 0.000 1.009 90 D HN 0.267 nan 8.370 nan 0.000 0.479 91 L N 0.986 122.130 121.223 -0.132 0.000 2.409 91 L HA 0.361 4.701 4.340 0.000 0.000 0.272 91 L C -1.296 175.419 176.870 -0.258 0.000 0.980 91 L CA -0.712 54.066 54.840 -0.103 0.000 0.826 91 L CB 2.303 44.334 42.059 -0.047 0.000 1.268 91 L HN -0.334 nan 8.230 nan 0.000 0.407 92 V N 6.204 125.943 119.914 -0.292 0.000 2.394 92 V HA 0.415 4.535 4.120 0.000 0.000 0.282 92 V C 0.053 175.962 176.094 -0.309 0.000 1.031 92 V CA -0.563 61.476 62.300 -0.436 0.000 0.881 92 V CB 1.512 32.970 31.823 -0.607 0.000 0.982 92 V HN 0.495 nan 8.190 nan 0.000 0.451 93 I N 4.392 124.770 120.570 -0.320 0.000 2.308 93 I HA 0.265 4.435 4.170 0.000 0.000 0.293 93 I C 0.395 176.401 176.117 -0.186 0.000 1.078 93 I CA -0.315 60.796 61.300 -0.315 0.000 1.292 93 I CB 0.919 38.574 38.000 -0.575 0.000 1.423 93 I HN 0.648 nan 8.210 nan 0.000 0.493 94 E N 5.279 125.428 120.200 -0.085 0.000 2.001 94 E HA 0.439 4.789 4.350 0.000 0.000 0.279 94 E C 0.665 177.320 176.600 0.091 0.000 1.045 94 E CA -0.236 56.201 56.400 0.061 0.000 0.833 94 E CB 0.636 30.433 29.700 0.161 0.000 1.077 94 E HN 0.686 nan 8.360 nan 0.000 0.397 95 G N 2.820 111.682 108.800 0.104 0.000 4.144 95 G HA2 -0.009 3.951 3.960 0.000 0.000 0.297 95 G HA3 -0.009 3.951 3.960 0.000 0.000 0.297 95 G C 0.861 175.834 174.900 0.122 0.000 1.090 95 G CA 0.207 45.368 45.100 0.101 0.000 0.870 95 G HN 0.553 nan 8.290 nan 0.000 0.532 96 T N -3.662 110.987 114.554 0.158 0.000 3.035 96 T HA 0.298 4.648 4.350 0.000 0.000 0.259 96 T C 2.066 176.787 174.700 0.036 0.000 1.078 96 T CA 1.190 63.365 62.100 0.125 0.000 1.132 96 T CB 0.071 69.052 68.868 0.188 0.000 0.900 96 T HN 1.248 nan 8.240 nan 0.000 0.480 97 G N 0.626 109.445 108.800 0.032 0.000 2.159 97 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 97 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 97 G C 0.846 175.690 174.900 -0.092 0.000 0.977 97 G CA 0.676 45.768 45.100 -0.014 0.000 0.652 97 G HN 1.484 nan 8.290 nan 0.000 0.531 98 V N -4.362 115.428 119.914 -0.206 0.000 3.612 98 V HA 0.653 4.773 4.120 0.000 0.000 0.268 98 V C 0.816 176.568 176.094 -0.569 0.000 1.365 98 V CA 0.384 62.420 62.300 -0.440 0.000 1.044 98 V CB -0.125 31.300 31.823 -0.663 0.000 0.820 98 V HN 0.310 nan 8.190 nan 0.000 0.444 99 F N 2.337 122.321 119.950 0.056 0.000 2.438 99 F HA 0.570 5.097 4.527 0.000 0.000 0.315 99 F C 1.091 176.934 175.800 0.072 0.000 1.258 99 F CA -0.567 57.468 58.000 0.058 0.000 1.180 99 F CB 1.178 40.222 39.000 0.075 0.000 1.412 99 F HN 0.047 nan 8.300 nan 0.000 0.544 100 V N -2.836 117.160 119.914 0.136 0.000 3.647 100 V HA 0.181 4.301 4.120 0.000 0.000 0.279 100 V C 0.338 176.490 176.094 0.096 0.000 1.314 100 V CA 0.068 62.432 62.300 0.107 0.000 1.125 100 V CB -0.601 31.254 31.823 0.053 0.000 0.907 100 V HN 0.353 nan 8.190 nan 0.000 0.434 101 D N -0.727 119.737 120.400 0.106 0.000 2.414 101 D HA 0.314 4.954 4.640 0.000 0.000 0.241 101 D C 0.985 177.342 176.300 0.095 0.000 1.008 101 D CA -0.949 53.100 54.000 0.082 0.000 1.001 101 D CB 1.604 42.440 40.800 0.061 0.000 1.277 101 D HN -0.129 nan 8.370 nan 0.000 0.538 102 R N -0.219 120.323 120.500 0.070 0.000 2.103 102 R HA -0.203 4.137 4.340 0.000 0.000 0.242 102 R C 1.274 177.611 176.300 0.062 0.000 1.142 102 R CA 2.229 58.367 56.100 0.064 0.000 0.960 102 R CB -0.358 29.968 30.300 0.044 0.000 0.858 102 R HN 0.615 nan 8.270 nan 0.000 0.439 103 D N -0.742 119.694 120.400 0.059 0.000 2.144 103 D HA -0.088 4.552 4.640 0.000 0.000 0.200 103 D C 1.799 178.140 176.300 0.068 0.000 0.978 103 D CA 1.472 55.503 54.000 0.052 0.000 0.833 103 D CB -0.160 40.669 40.800 0.048 0.000 0.961 103 D HN 0.255 nan 8.370 nan 0.000 0.470 104 G N 0.148 109.029 108.800 0.134 0.000 2.454 104 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 104 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 104 G C 1.748 176.695 174.900 0.079 0.000 1.217 104 G CA 1.019 46.269 45.100 0.249 0.000 0.799 104 G HN 0.374 nan 8.290 nan 0.000 0.538 105 A N 0.868 123.786 122.820 0.164 0.000 1.986 105 A HA 0.075 4.395 4.320 0.000 0.000 0.220 105 A C 2.660 180.300 177.584 0.093 0.000 1.171 105 A CA 2.199 54.340 52.037 0.174 0.000 0.640 105 A CB -1.139 17.982 19.000 0.202 0.000 0.811 105 A HN 0.656 nan 8.150 nan 0.000 0.451 106 G N -0.376 108.455 108.800 0.053 0.000 2.479 106 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 106 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 106 G C 1.567 176.461 174.900 -0.010 0.000 1.115 106 G CA 1.093 46.215 45.100 0.035 0.000 0.757 106 G HN 0.635 nan 8.290 nan 0.000 0.560 107 K N -0.389 119.938 120.400 -0.121 0.000 2.147 107 K HA -0.085 4.235 4.320 0.000 0.000 0.205 107 K C 2.143 178.642 176.600 -0.167 0.000 1.049 107 K CA 0.986 57.146 56.287 -0.212 0.000 0.936 107 K CB -0.198 32.056 32.500 -0.409 0.000 0.722 107 K HN 0.336 nan 8.250 nan 0.000 0.446 108 H N 0.749 119.816 119.070 -0.005 0.000 2.423 108 H HA -0.036 4.520 4.556 0.000 0.000 0.297 108 H C 2.117 177.566 175.328 0.202 0.000 1.075 108 H CA 1.027 57.181 56.048 0.176 0.000 1.342 108 H CB -0.061 29.838 29.762 0.229 0.000 1.395 108 H HN 0.145 nan 8.280 nan 0.000 0.530 109 L N 0.306 121.660 121.223 0.218 0.000 2.093 109 L HA -0.155 4.185 4.340 0.000 0.000 0.208 109 L C 2.687 179.623 176.870 0.110 0.000 1.085 109 L CA 0.973 55.904 54.840 0.152 0.000 0.755 109 L CB -0.407 41.710 42.059 0.097 0.000 0.904 109 L HN 0.235 nan 8.230 nan 0.000 0.435 110 Q N 0.402 120.239 119.800 0.063 0.000 2.167 110 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 110 Q C 1.989 178.009 176.000 0.033 0.000 0.970 110 Q CA 1.406 57.225 55.803 0.027 0.000 0.855 110 Q CB 0.036 28.764 28.738 -0.016 0.000 0.911 110 Q HN 0.517 nan 8.270 nan 0.000 0.438 111 A N -0.783 122.069 122.820 0.052 0.000 2.238 111 A HA 0.278 4.598 4.320 0.000 0.000 0.208 111 A C 1.349 179.025 177.584 0.154 0.000 1.177 111 A CA 0.878 52.935 52.037 0.035 0.000 0.804 111 A CB -0.213 18.724 19.000 -0.104 0.000 0.823 111 A HN 0.588 nan 8.150 nan 0.000 0.482 112 G N -2.156 106.752 108.800 0.180 0.000 2.201 112 G HA2 0.120 4.081 3.960 0.000 0.000 0.212 112 G HA3 0.120 4.081 3.960 0.000 0.000 0.212 112 G C 0.489 175.519 174.900 0.217 0.000 0.994 112 G CA 0.074 45.286 45.100 0.187 0.000 0.644 112 G HN 1.539 nan 8.290 nan 0.000 0.508 113 A N 0.260 123.252 122.820 0.286 0.000 2.445 113 A HA 0.648 4.968 4.320 0.000 0.000 0.242 113 A C 1.239 178.903 177.584 0.133 0.000 1.075 113 A CA 1.111 53.237 52.037 0.148 0.000 0.777 113 A CB 0.320 19.355 19.000 0.060 0.000 1.013 113 A HN 0.383 nan 8.150 nan 0.000 0.493 114 K N 0.151 120.631 120.400 0.134 0.000 2.314 114 K HA 0.073 4.393 4.320 0.000 0.000 0.198 114 K C 0.498 177.188 176.600 0.151 0.000 1.045 114 K CA 0.917 57.312 56.287 0.180 0.000 0.988 114 K CB 0.185 32.891 32.500 0.343 0.000 0.783 114 K HN 0.638 nan 8.250 nan 0.000 0.484 115 K N 0.549 121.037 120.400 0.147 0.000 2.562 115 K HA 0.269 4.589 4.320 0.000 0.000 0.267 115 K C -1.898 174.740 176.600 0.064 0.000 0.938 115 K CA -0.525 55.834 56.287 0.118 0.000 0.840 115 K CB 2.293 34.915 32.500 0.204 0.000 1.390 115 K HN -0.244 nan 8.250 nan 0.000 0.428 116 V N 3.614 123.568 119.914 0.066 0.000 2.540 116 V HA 0.479 4.599 4.120 0.000 0.000 0.302 116 V C -1.129 174.992 176.094 0.045 0.000 1.035 116 V CA -0.963 61.358 62.300 0.034 0.000 0.873 116 V CB 1.491 33.374 31.823 0.101 0.000 0.992 116 V HN 0.606 nan 8.190 nan 0.000 0.428 117 L N 6.831 128.051 121.223 -0.005 0.000 2.342 117 L HA 0.639 4.980 4.340 0.000 0.000 0.276 117 L C -0.534 176.341 176.870 0.008 0.000 0.997 117 L CA -0.154 54.687 54.840 0.003 0.000 0.838 117 L CB 0.982 43.010 42.059 -0.051 0.000 1.224 117 L HN 0.552 nan 8.230 nan 0.000 0.416 118 I N 4.253 124.862 120.570 0.065 0.000 2.416 118 I HA 0.157 4.327 4.170 0.000 0.000 0.288 118 I C 0.944 177.126 176.117 0.108 0.000 1.051 118 I CA -0.087 61.268 61.300 0.091 0.000 1.375 118 I CB 1.282 39.350 38.000 0.114 0.000 1.407 118 I HN 0.752 nan 8.210 nan 0.000 0.516 119 T N 3.137 117.763 114.554 0.121 0.000 3.624 119 T HA 0.628 4.978 4.350 0.000 0.000 0.231 119 T C 0.046 174.887 174.700 0.235 0.000 0.865 119 T CA -0.337 61.905 62.100 0.237 0.000 0.926 119 T CB -0.426 68.574 68.868 0.221 0.000 1.189 119 T HN 0.754 nan 8.240 nan 0.000 0.640 120 A N 0.761 123.691 122.820 0.183 0.000 2.522 120 A HA 0.718 5.038 4.320 0.000 0.000 0.291 120 A C -3.003 174.635 177.584 0.088 0.000 1.039 120 A CA -1.513 50.579 52.037 0.091 0.000 0.643 120 A CB 0.207 19.228 19.000 0.036 0.000 1.310 120 A HN 0.216 nan 8.150 nan 0.000 0.436 121 P HA 0.186 nan 4.420 nan 0.000 0.313 121 P C -0.637 176.688 177.300 0.041 0.000 1.332 121 P CA 0.110 63.234 63.100 0.040 0.000 0.777 121 P CB 0.333 32.043 31.700 0.017 0.000 1.599 122 K N -0.532 119.888 120.400 0.033 0.000 2.565 122 K HA 0.512 4.832 4.320 0.000 0.000 0.249 122 K C -0.233 176.379 176.600 0.021 0.000 0.958 122 K CA -0.128 56.173 56.287 0.022 0.000 0.806 122 K CB 0.700 33.214 32.500 0.023 0.000 1.194 122 K HN 0.721 nan 8.250 nan 0.000 0.434 123 G N 3.299 112.106 108.800 0.011 0.000 2.466 123 G HA2 -0.266 3.695 3.960 0.000 0.000 0.218 123 G HA3 -0.266 3.695 3.960 0.000 0.000 0.218 123 G C -0.559 174.343 174.900 0.003 0.000 1.237 123 G CA -0.006 45.099 45.100 0.008 0.000 0.954 123 G HN 0.731 nan 8.290 nan 0.000 0.580 124 D N 0.966 121.369 120.400 0.005 0.000 2.977 124 D HA 0.341 4.981 4.640 0.000 0.000 0.241 124 D C 0.736 177.038 176.300 0.003 0.000 1.206 124 D CA 0.013 54.013 54.000 -0.001 0.000 0.902 124 D CB -0.777 40.023 40.800 -0.000 0.000 1.131 124 D HN 0.518 nan 8.370 nan 0.000 0.447 125 I N 2.146 122.719 120.570 0.004 0.000 2.336 125 I HA 0.275 4.445 4.170 0.000 0.000 0.292 125 I C -1.831 174.276 176.117 -0.018 0.000 0.991 125 I CA -2.254 59.055 61.300 0.014 0.000 1.227 125 I CB 1.646 39.667 38.000 0.036 0.000 1.366 125 I HN 0.041 nan 8.210 nan 0.000 0.466 126 P HA 0.046 nan 4.420 nan 0.000 0.271 126 P C -0.457 176.709 177.300 -0.223 0.000 1.220 126 P CA -0.013 63.005 63.100 -0.136 0.000 0.768 126 P CB 0.785 32.471 31.700 -0.023 0.000 0.848 127 T N 2.070 116.382 114.554 -0.403 0.000 2.829 127 T HA 0.604 4.954 4.350 0.000 0.000 0.280 127 T C -1.129 173.262 174.700 -0.516 0.000 0.999 127 T CA -0.505 61.422 62.100 -0.289 0.000 0.983 127 T CB 0.604 69.407 68.868 -0.109 0.000 0.968 127 T HN 0.229 nan 8.240 nan 0.000 0.446 128 Y N 1.316 121.641 120.300 0.041 0.000 2.536 128 Y HA 0.683 5.233 4.550 0.000 0.000 0.347 128 Y C -0.406 175.502 175.900 0.012 0.000 1.000 128 Y CA -1.261 56.857 58.100 0.029 0.000 1.051 128 Y CB 2.427 40.906 38.460 0.031 0.000 1.259 128 Y HN 0.524 nan 8.280 nan 0.000 0.468 129 V N 2.878 122.891 119.914 0.165 0.000 2.409 129 V HA 0.236 4.356 4.120 0.000 0.000 0.290 129 V C -0.627 175.510 176.094 0.071 0.000 1.017 129 V CA -1.076 61.276 62.300 0.086 0.000 0.841 129 V CB 1.455 33.309 31.823 0.052 0.000 1.003 129 V HN 0.601 nan 8.190 nan 0.000 0.426 130 V N 5.228 125.163 119.914 0.034 0.000 2.475 130 V HA 0.358 4.478 4.120 0.000 0.000 0.292 130 V C 1.480 177.587 176.094 0.020 0.000 1.003 130 V CA 1.890 64.197 62.300 0.012 0.000 1.120 130 V CB 0.058 31.866 31.823 -0.025 0.000 0.937 130 V HN 1.300 nan 8.190 nan 0.000 0.476 131 G N 3.525 112.341 108.800 0.028 0.000 2.201 131 G HA2 -0.195 3.765 3.960 0.000 0.000 0.212 131 G HA3 -0.195 3.765 3.960 0.000 0.000 0.212 131 G C 0.304 175.226 174.900 0.036 0.000 0.994 131 G CA 0.155 45.273 45.100 0.030 0.000 0.644 131 G HN 0.644 nan 8.290 nan 0.000 0.508 132 V N 0.232 120.172 119.914 0.044 0.000 3.058 132 V HA 0.264 4.384 4.120 0.000 0.000 0.233 132 V C 1.316 177.446 176.094 0.059 0.000 1.255 132 V CA 1.807 64.132 62.300 0.041 0.000 1.267 132 V CB 0.476 32.316 31.823 0.028 0.000 1.049 132 V HN 0.748 nan 8.190 nan 0.000 0.486 133 N N -0.164 118.595 118.700 0.099 0.000 2.286 133 N HA -0.006 4.734 4.740 0.000 0.000 0.245 133 N C 1.245 176.901 175.510 0.243 0.000 1.363 133 N CA 0.335 53.472 53.050 0.147 0.000 0.822 133 N CB 0.267 38.836 38.487 0.136 0.000 1.345 133 N HN 0.329 nan 8.380 nan 0.000 0.494 134 E N 2.001 122.296 120.200 0.159 0.000 2.118 134 E HA -0.268 4.082 4.350 0.000 0.000 0.195 134 E C 0.792 177.413 176.600 0.035 0.000 0.992 134 E CA 1.380 57.822 56.400 0.071 0.000 0.804 134 E CB -0.407 29.290 29.700 -0.005 0.000 0.741 134 E HN 0.627 nan 8.360 nan 0.000 0.458 135 E N 0.595 120.836 120.200 0.067 0.000 2.396 135 E HA -0.100 4.250 4.350 0.000 0.000 0.200 135 E C 1.916 178.563 176.600 0.079 0.000 1.023 135 E CA 0.801 57.235 56.400 0.058 0.000 0.857 135 E CB -0.282 29.447 29.700 0.049 0.000 0.775 135 E HN 0.546 nan 8.360 nan 0.000 0.525 136 G N 0.549 109.442 108.800 0.156 0.000 2.712 136 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 136 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 136 G C 0.304 175.332 174.900 0.214 0.000 1.142 136 G CA -0.336 44.897 45.100 0.221 0.000 0.789 136 G HN 0.212 nan 8.290 nan 0.000 0.535 137 Y N 2.813 122.997 120.300 -0.193 0.000 2.497 137 Y HA 0.413 4.963 4.550 0.000 0.000 0.334 137 Y C 0.433 176.245 175.900 -0.147 0.000 1.199 137 Y CA -0.117 57.716 58.100 -0.446 0.000 1.425 137 Y CB 0.875 38.821 38.460 -0.857 0.000 1.291 137 Y HN 0.042 nan 8.280 nan 0.000 0.562 138 T N 1.501 115.429 114.554 -1.044 0.000 2.909 138 T HA 0.159 4.509 4.350 0.000 0.000 0.299 138 T C 0.250 174.335 174.700 -1.025 0.000 1.073 138 T CA -0.671 60.972 62.100 -0.761 0.000 0.999 138 T CB 1.106 69.776 68.868 -0.329 0.000 1.098 138 T HN 0.830 nan 8.240 nan 0.000 0.477 139 H N 2.199 120.873 119.070 -0.659 0.000 2.518 139 H HA 0.083 4.639 4.556 0.000 0.000 0.294 139 H C 2.048 177.139 175.328 -0.394 0.000 1.083 139 H CA 2.018 57.778 56.048 -0.481 0.000 1.264 139 H CB -0.389 29.143 29.762 -0.383 0.000 1.370 139 H HN 0.800 nan 8.280 nan 0.000 0.560 140 A N -0.169 122.413 122.820 -0.397 0.000 2.066 140 A HA -0.056 4.264 4.320 0.000 0.000 0.218 140 A C 0.656 178.079 177.584 -0.268 0.000 1.157 140 A CA 0.704 52.550 52.037 -0.319 0.000 0.670 140 A CB -0.005 18.878 19.000 -0.195 0.000 0.804 140 A HN 0.372 nan 8.150 nan 0.000 0.453 141 D N 0.755 120.998 120.400 -0.263 0.000 2.358 141 D HA 0.164 4.804 4.640 0.000 0.000 0.258 141 D C 1.388 177.657 176.300 -0.052 0.000 1.223 141 D CA 0.939 54.885 54.000 -0.090 0.000 0.886 141 D CB 1.260 42.085 40.800 0.042 0.000 1.120 141 D HN 0.431 nan 8.370 nan 0.000 0.482 142 T N -0.200 114.331 114.554 -0.039 0.000 3.014 142 T HA 0.096 4.446 4.350 0.000 0.000 0.263 142 T C 1.063 175.796 174.700 0.054 0.000 1.078 142 T CA 0.337 62.426 62.100 -0.018 0.000 1.135 142 T CB 0.328 69.182 68.868 -0.023 0.000 0.895 142 T HN 0.310 nan 8.240 nan 0.000 0.480 143 I N 2.583 123.200 120.570 0.078 0.000 2.468 143 I HA 0.508 4.678 4.170 0.000 0.000 0.284 143 I C -0.563 175.637 176.117 0.138 0.000 1.038 143 I CA -1.348 60.014 61.300 0.104 0.000 1.083 143 I CB 1.949 40.003 38.000 0.090 0.000 1.223 143 I HN 0.278 nan 8.210 nan 0.000 0.443 144 I N 1.948 122.618 120.570 0.166 0.000 3.023 144 I HA 0.800 4.971 4.170 0.000 0.000 0.312 144 I C -0.433 175.779 176.117 0.158 0.000 1.056 144 I CA -0.586 60.847 61.300 0.221 0.000 1.033 144 I CB 2.261 40.465 38.000 0.339 0.000 1.233 144 I HN 0.477 nan 8.210 nan 0.000 0.462 145 S N 1.384 117.179 115.700 0.158 0.000 2.526 145 S HA 0.385 4.855 4.470 0.000 0.000 0.293 145 S C -0.227 174.456 174.600 0.139 0.000 1.092 145 S CA -0.645 57.627 58.200 0.119 0.000 0.980 145 S CB 1.478 64.722 63.200 0.074 0.000 1.048 145 S HN 0.796 nan 8.310 nan 0.000 0.483 146 N N 2.779 121.563 118.700 0.140 0.000 2.268 146 N HA 0.468 5.208 4.740 0.000 0.000 0.204 146 N C 0.408 176.038 175.510 0.200 0.000 1.124 146 N CA 0.788 53.915 53.050 0.128 0.000 0.838 146 N CB 0.099 38.599 38.487 0.022 0.000 0.994 146 N HN 1.078 nan 8.380 nan 0.000 0.489 147 A N -0.803 122.123 122.820 0.177 0.000 6.365 147 A HA -0.136 4.184 4.320 0.000 0.000 0.240 147 A C 0.319 178.033 177.584 0.217 0.000 2.238 147 A CA 0.433 52.562 52.037 0.153 0.000 0.699 147 A CB -2.053 17.017 19.000 0.116 0.000 0.959 147 A HN 0.771 nan 8.150 nan 0.000 0.362 148 S N -1.408 114.361 115.700 0.115 0.000 2.730 148 S HA 0.505 4.975 4.470 0.000 0.000 0.284 148 S C 1.485 176.111 174.600 0.044 0.000 1.153 148 S CA 0.174 58.371 58.200 -0.005 0.000 0.995 148 S CB 0.904 64.092 63.200 -0.020 0.000 1.058 148 S HN 2.336 nan 8.310 nan 0.000 0.552 149 C N -0.357 118.884 119.300 -0.098 0.000 2.435 149 C HA 0.041 4.501 4.460 0.000 0.000 0.279 149 C C 2.502 177.590 174.990 0.163 0.000 1.321 149 C CA 0.902 60.009 59.018 0.148 0.000 1.752 149 C CB -2.239 25.625 27.740 0.206 0.000 1.959 149 C HN 0.899 nan 8.230 nan 0.000 0.500 150 T N 1.445 116.081 114.554 0.136 0.000 2.777 150 T HA -0.104 4.247 4.350 0.000 0.000 0.266 150 T C 1.898 176.522 174.700 -0.127 0.000 1.040 150 T CA 2.247 64.323 62.100 -0.040 0.000 1.141 150 T CB -0.606 68.329 68.868 0.112 0.000 0.868 150 T HN 0.665 nan 8.240 nan 0.000 0.444 151 T N 2.136 116.671 114.554 -0.032 0.000 2.788 151 T HA -0.083 4.267 4.350 0.000 0.000 0.268 151 T C 1.930 176.608 174.700 -0.036 0.000 1.044 151 T CA 1.169 63.248 62.100 -0.035 0.000 1.139 151 T CB -0.415 68.455 68.868 0.004 0.000 0.867 151 T HN 0.353 nan 8.240 nan 0.000 0.454 152 N N -0.116 118.594 118.700 0.017 0.000 2.381 152 N HA -0.034 4.706 4.740 0.000 0.000 0.182 152 N C 1.907 177.396 175.510 -0.035 0.000 1.025 152 N CA 0.594 53.666 53.050 0.036 0.000 0.888 152 N CB -0.224 38.354 38.487 0.152 0.000 0.965 152 N HN 0.421 nan 8.380 nan 0.000 0.438 153 C N -0.808 118.383 119.300 -0.182 0.000 2.519 153 C HA 0.231 4.691 4.460 0.000 0.000 0.281 153 C C 2.301 177.279 174.990 -0.020 0.000 1.331 153 C CA -0.062 58.809 59.018 -0.245 0.000 1.725 153 C CB -1.011 26.186 27.740 -0.905 0.000 2.079 153 C HN 0.394 nan 8.230 nan 0.000 0.496 154 L N 2.267 123.425 121.223 -0.109 0.000 1.993 154 L HA 0.204 4.544 4.340 0.000 0.000 0.206 154 L C 2.803 179.427 176.870 -0.411 0.000 1.074 154 L CA 2.565 57.271 54.840 -0.223 0.000 0.746 154 L CB -1.314 40.620 42.059 -0.208 0.000 0.896 154 L HN 0.374 nan 8.230 nan 0.000 0.435 155 A N 0.177 122.865 122.820 -0.220 0.000 1.894 155 A HA -0.263 4.057 4.320 0.000 0.000 0.220 155 A C 0.171 177.670 177.584 -0.142 0.000 1.237 155 A CA 2.746 54.682 52.037 -0.169 0.000 0.660 155 A CB -2.355 16.599 19.000 -0.078 0.000 0.835 155 A HN 0.441 nan 8.150 nan 0.000 0.461 156 P HA -0.214 nan 4.420 nan 0.000 0.215 156 P C 1.477 178.823 177.300 0.077 0.000 1.163 156 P CA 1.963 65.080 63.100 0.029 0.000 0.894 156 P CB -0.282 31.460 31.700 0.070 0.000 0.791 157 F N -2.543 117.384 119.950 -0.038 0.000 2.615 157 F HA 0.089 4.616 4.527 0.000 0.000 0.297 157 F C 1.623 177.513 175.800 0.151 0.000 1.124 157 F CA 0.348 58.353 58.000 0.009 0.000 1.451 157 F CB -1.558 37.244 39.000 -0.331 0.000 1.103 157 F HN -0.300 nan 8.300 nan 0.000 0.569 158 V N 1.503 121.086 119.914 -0.551 0.000 2.515 158 V HA -0.238 3.882 4.120 0.000 0.000 0.250 158 V C 2.703 178.745 176.094 -0.087 0.000 1.058 158 V CA 2.094 64.170 62.300 -0.373 0.000 1.064 158 V CB -0.657 30.907 31.823 -0.430 0.000 0.675 158 V HN 0.480 nan 8.190 nan 0.000 0.461 159 K N 0.050 120.419 120.400 -0.052 0.000 2.057 159 K HA -0.143 4.177 4.320 0.000 0.000 0.206 159 K C 2.060 178.689 176.600 0.049 0.000 1.050 159 K CA 1.611 57.898 56.287 0.001 0.000 0.935 159 K CB -0.128 32.376 32.500 0.008 0.000 0.715 159 K HN 0.327 nan 8.250 nan 0.000 0.439 160 V N 1.974 121.968 119.914 0.133 0.000 2.343 160 V HA -0.246 3.874 4.120 0.000 0.000 0.247 160 V C 2.390 178.546 176.094 0.104 0.000 1.051 160 V CA 1.506 63.900 62.300 0.157 0.000 1.036 160 V CB -0.341 31.699 31.823 0.361 0.000 0.654 160 V HN 0.317 nan 8.190 nan 0.000 0.451 161 L N -0.063 121.289 121.223 0.216 0.000 1.994 161 L HA -0.225 4.115 4.340 0.000 0.000 0.208 161 L C 2.432 179.378 176.870 0.127 0.000 1.071 161 L CA 2.258 57.237 54.840 0.233 0.000 0.745 161 L CB -0.721 41.501 42.059 0.271 0.000 0.892 161 L HN 0.392 nan 8.230 nan 0.000 0.431 162 D N -0.123 120.316 120.400 0.065 0.000 2.104 162 D HA -0.265 4.375 4.640 0.000 0.000 0.194 162 D C 2.253 178.545 176.300 -0.015 0.000 0.994 162 D CA 1.648 55.664 54.000 0.027 0.000 0.830 162 D CB 0.026 40.828 40.800 0.005 0.000 0.959 162 D HN 0.456 nan 8.370 nan 0.000 0.452 163 Q N -0.983 118.793 119.800 -0.042 0.000 2.369 163 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 163 Q C 1.429 177.331 176.000 -0.163 0.000 0.963 163 Q CA 0.753 56.511 55.803 -0.076 0.000 0.894 163 Q CB 0.116 28.820 28.738 -0.058 0.000 0.965 163 Q HN 0.120 nan 8.270 nan 0.000 0.475 164 K N -0.756 119.477 120.400 -0.279 0.000 2.370 164 K HA 0.148 4.468 4.320 0.000 0.000 0.194 164 K C 0.308 176.371 176.600 -0.895 0.000 1.070 164 K CA 0.425 56.333 56.287 -0.631 0.000 0.998 164 K CB 0.642 32.611 32.500 -0.885 0.000 0.911 164 K HN 0.229 nan 8.250 nan 0.000 0.533 165 F N 0.027 119.948 119.950 -0.048 0.000 2.925 165 F HA 0.269 4.796 4.527 0.000 0.000 0.355 165 F C 0.479 176.264 175.800 -0.024 0.000 1.073 165 F CA -0.211 57.763 58.000 -0.043 0.000 1.127 165 F CB 0.618 39.582 39.000 -0.059 0.000 1.123 165 F HN 0.006 nan 8.300 nan 0.000 0.551 166 G N 2.767 111.629 108.800 0.104 0.000 3.144 166 G HA2 -0.257 3.703 3.960 0.000 0.000 0.247 166 G HA3 -0.257 3.703 3.960 0.000 0.000 0.247 166 G C -0.432 174.514 174.900 0.076 0.000 0.899 166 G CA -0.590 44.550 45.100 0.066 0.000 0.822 166 G HN 0.260 nan 8.290 nan 0.000 0.362 167 I N 3.258 123.861 120.570 0.054 0.000 2.352 167 I HA 0.201 4.371 4.170 0.000 0.000 0.290 167 I C 1.778 177.909 176.117 0.024 0.000 1.036 167 I CA -0.654 60.671 61.300 0.042 0.000 1.336 167 I CB 0.831 38.847 38.000 0.026 0.000 1.407 167 I HN 0.477 nan 8.210 nan 0.000 0.497 168 I N 5.854 126.437 120.570 0.022 0.000 2.385 168 I HA -0.039 4.131 4.170 0.000 0.000 0.244 168 I C 0.755 176.877 176.117 0.007 0.000 1.089 168 I CA 0.893 62.202 61.300 0.014 0.000 1.410 168 I CB -0.063 37.946 38.000 0.015 0.000 1.117 168 I HN 0.601 nan 8.210 nan 0.000 0.429 169 K N 0.130 120.534 120.400 0.007 0.000 2.578 169 K HA 0.730 5.050 4.320 0.000 0.000 0.287 169 K C -0.868 175.734 176.600 0.003 0.000 1.010 169 K CA -0.928 55.360 56.287 0.002 0.000 0.889 169 K CB 2.133 34.633 32.500 0.002 0.000 1.514 169 K HN 0.054 nan 8.250 nan 0.000 0.424 170 G N -0.345 108.455 108.800 -0.001 0.000 2.506 170 G HA2 0.523 4.483 3.960 0.000 0.000 0.292 170 G HA3 0.523 4.483 3.960 0.000 0.000 0.292 170 G C -1.768 173.131 174.900 -0.002 0.000 1.425 170 G CA -0.300 44.800 45.100 0.001 0.000 0.788 170 G HN 0.630 nan 8.290 nan 0.000 0.490 171 T N -1.103 113.453 114.554 0.003 0.000 2.889 171 T HA 0.687 5.038 4.350 0.000 0.000 0.315 171 T C -0.941 173.764 174.700 0.009 0.000 1.291 171 T CA -0.227 61.874 62.100 0.002 0.000 1.028 171 T CB 1.502 70.372 68.868 0.002 0.000 1.235 171 T HN 1.538 nan 8.240 nan 0.000 0.491 172 M N 1.028 120.632 119.600 0.008 0.000 2.618 172 M HA 0.850 5.330 4.480 0.000 0.000 0.281 172 M C -1.220 175.090 176.300 0.016 0.000 1.267 172 M CA -0.393 54.918 55.300 0.017 0.000 0.845 172 M CB 1.697 34.311 32.600 0.024 0.000 1.732 172 M HN 0.351 nan 8.290 nan 0.000 0.461 173 T N 0.516 115.082 114.554 0.020 0.000 2.916 173 T HA 0.673 5.023 4.350 0.000 0.000 0.298 173 T C -1.337 173.384 174.700 0.034 0.000 1.031 173 T CA -0.619 61.494 62.100 0.022 0.000 0.993 173 T CB 1.785 70.658 68.868 0.010 0.000 1.045 173 T HN 0.873 nan 8.240 nan 0.000 0.454 174 T N 1.906 116.499 114.554 0.065 0.000 2.770 174 T HA 0.428 4.778 4.350 0.000 0.000 0.283 174 T C -0.232 174.524 174.700 0.094 0.000 0.988 174 T CA -0.423 61.744 62.100 0.112 0.000 0.957 174 T CB 0.444 69.452 68.868 0.234 0.000 0.930 174 T HN 0.489 nan 8.240 nan 0.000 0.443 175 T N 6.242 120.814 114.554 0.030 0.000 2.992 175 T HA 0.188 4.538 4.350 0.000 0.000 0.299 175 T C -0.249 174.459 174.700 0.014 0.000 1.027 175 T CA -0.285 61.823 62.100 0.014 0.000 1.001 175 T CB -0.547 68.296 68.868 -0.043 0.000 1.005 175 T HN 0.543 nan 8.240 nan 0.000 0.599 176 H N 1.967 121.023 119.070 -0.024 0.000 2.473 176 H HA 0.373 4.929 4.556 0.000 0.000 0.327 176 H C 0.215 175.510 175.328 -0.054 0.000 1.105 176 H CA -0.349 55.668 56.048 -0.052 0.000 1.280 176 H CB 1.263 31.021 29.762 -0.007 0.000 1.450 176 H HN 0.415 nan 8.280 nan 0.000 0.492 177 S N 3.472 119.120 115.700 -0.086 0.000 2.576 177 S HA 0.023 4.493 4.470 0.000 0.000 0.272 177 S C -0.351 174.310 174.600 0.102 0.000 1.352 177 S CA -0.362 57.780 58.200 -0.097 0.000 1.021 177 S CB 0.023 63.051 63.200 -0.287 0.000 0.887 177 S HN 0.492 nan 8.310 nan 0.000 0.542 178 Y N 0.331 120.694 120.300 0.105 0.000 2.330 178 Y HA 0.559 5.109 4.550 0.000 0.000 0.341 178 Y C 0.716 176.666 175.900 0.083 0.000 1.278 178 Y CA -0.794 57.355 58.100 0.081 0.000 1.453 178 Y CB -0.280 38.206 38.460 0.043 0.000 1.342 178 Y HN 0.613 nan 8.280 nan 0.000 0.590 179 T N -2.778 111.954 114.554 0.297 0.000 2.838 179 T HA 0.491 4.841 4.350 0.000 0.000 0.292 179 T C 0.980 175.786 174.700 0.178 0.000 1.113 179 T CA -0.571 61.645 62.100 0.194 0.000 1.008 179 T CB 1.199 70.123 68.868 0.093 0.000 1.259 179 T HN 0.951 nan 8.240 nan 0.000 0.520 180 G N -0.224 108.653 108.800 0.127 0.000 2.516 180 G HA2 -0.177 3.783 3.960 0.000 0.000 0.221 180 G HA3 -0.177 3.783 3.960 0.000 0.000 0.221 180 G C 0.897 175.845 174.900 0.081 0.000 1.107 180 G CA 1.153 46.311 45.100 0.097 0.000 0.747 180 G HN 0.941 nan 8.290 nan 0.000 0.567 181 D N -0.901 119.550 120.400 0.086 0.000 2.347 181 D HA 0.042 4.682 4.640 0.000 0.000 0.215 181 D C 1.530 177.938 176.300 0.180 0.000 0.976 181 D CA 0.158 54.224 54.000 0.110 0.000 0.884 181 D CB 0.128 40.991 40.800 0.106 0.000 0.915 181 D HN 0.377 nan 8.370 nan 0.000 0.526 182 Q N -0.016 119.854 119.800 0.116 0.000 2.237 182 Q HA 0.358 4.698 4.340 0.000 0.000 0.219 182 Q C -0.258 175.780 176.000 0.064 0.000 0.999 182 Q CA -0.685 55.162 55.803 0.072 0.000 0.959 182 Q CB 0.929 29.685 28.738 0.030 0.000 1.173 182 Q HN 0.004 nan 8.270 nan 0.000 0.527 183 R N 1.196 121.712 120.500 0.027 0.000 2.407 183 R HA 0.147 4.487 4.340 0.000 0.000 0.303 183 R C 0.669 176.940 176.300 -0.048 0.000 0.981 183 R CA -0.455 55.652 56.100 0.012 0.000 0.905 183 R CB 0.798 31.115 30.300 0.029 0.000 1.099 183 R HN 0.569 nan 8.270 nan 0.000 0.459 184 L N 2.415 123.606 121.223 -0.053 0.000 2.046 184 L HA 0.062 4.402 4.340 0.000 0.000 0.208 184 L C 0.182 177.008 176.870 -0.073 0.000 1.077 184 L CA 1.962 56.749 54.840 -0.088 0.000 0.747 184 L CB 0.056 42.078 42.059 -0.061 0.000 0.896 184 L HN 0.440 nan 8.230 nan 0.000 0.432 185 L N -0.514 120.684 121.223 -0.042 0.000 2.388 185 L HA 0.312 4.653 4.340 0.000 0.000 0.264 185 L C -0.767 176.091 176.870 -0.019 0.000 0.998 185 L CA -1.263 53.557 54.840 -0.032 0.000 0.817 185 L CB 1.647 43.692 42.059 -0.023 0.000 1.338 185 L HN -0.197 nan 8.230 nan 0.000 0.414 186 D N 2.546 122.935 120.400 -0.018 0.000 3.061 186 D HA 0.255 4.895 4.640 0.000 0.000 0.226 186 D C -0.177 176.123 176.300 0.001 0.000 1.168 186 D CA 1.091 55.085 54.000 -0.010 0.000 0.822 186 D CB 0.411 41.205 40.800 -0.010 0.000 1.152 186 D HN 0.649 nan 8.370 nan 0.000 0.555 187 A N 2.067 124.895 122.820 0.013 0.000 2.610 187 A HA 0.595 4.915 4.320 0.000 0.000 0.291 187 A C 0.269 177.882 177.584 0.047 0.000 1.086 187 A CA -0.810 51.241 52.037 0.023 0.000 0.677 187 A CB 1.034 20.045 19.000 0.019 0.000 1.278 187 A HN 0.337 nan 8.150 nan 0.000 0.414 191 R N 1.663 122.273 120.500 0.183 0.000 2.119 191 R HA -0.122 4.218 4.340 0.000 0.000 0.246 191 R C 0.108 176.545 176.300 0.228 0.000 1.146 191 R CA 1.677 57.873 56.100 0.159 0.000 0.962 191 R CB -0.138 30.196 30.300 0.056 0.000 0.863 191 R HN 0.263 nan 8.270 nan 0.000 0.442 192 D N 1.122 121.774 120.400 0.421 0.000 2.411 192 D HA 0.094 4.734 4.640 0.000 0.000 0.225 192 D C 1.093 177.346 176.300 -0.078 0.000 1.156 192 D CA -0.232 53.793 54.000 0.043 0.000 0.874 192 D CB 0.993 41.722 40.800 -0.117 0.000 1.034 192 D HN 0.179 nan 8.370 nan 0.000 0.502 193 L N 3.339 124.550 121.223 -0.021 0.000 2.351 193 L HA -0.152 4.189 4.340 0.000 0.000 0.220 193 L C 2.313 179.143 176.870 -0.067 0.000 1.127 193 L CA 0.831 55.654 54.840 -0.028 0.000 0.786 193 L CB -0.105 41.949 42.059 -0.009 0.000 0.914 193 L HN 0.305 nan 8.230 nan 0.000 0.443 194 R N -0.451 119.988 120.500 -0.102 0.000 2.128 194 R HA 0.043 4.383 4.340 0.000 0.000 0.211 194 R C 2.110 178.317 176.300 -0.154 0.000 1.067 194 R CA 0.284 56.325 56.100 -0.099 0.000 1.010 194 R CB -0.058 30.196 30.300 -0.077 0.000 0.922 194 R HN 0.311 nan 8.270 nan 0.000 0.457 195 R N 0.688 121.010 120.500 -0.296 0.000 2.280 195 R HA 0.082 4.422 4.340 0.000 0.000 0.207 195 R C 1.827 177.921 176.300 -0.342 0.000 1.043 195 R CA 0.704 56.554 56.100 -0.416 0.000 1.006 195 R CB 0.030 29.843 30.300 -0.812 0.000 0.885 195 R HN 0.133 nan 8.270 nan 0.000 0.467 196 A N 1.103 123.788 122.820 -0.226 0.000 2.119 196 A HA -0.008 4.312 4.320 0.000 0.000 0.216 196 A C 0.620 178.184 177.584 -0.033 0.000 1.152 196 A CA 0.475 52.487 52.037 -0.041 0.000 0.708 196 A CB 0.077 19.086 19.000 0.016 0.000 0.805 196 A HN 0.006 nan 8.150 nan 0.000 0.460 197 R N 0.009 120.474 120.500 -0.059 0.000 2.490 197 R HA 0.476 4.816 4.340 0.000 0.000 0.278 197 R C 0.259 176.530 176.300 -0.049 0.000 1.069 197 R CA 0.075 56.149 56.100 -0.043 0.000 1.080 197 R CB -0.097 30.179 30.300 -0.041 0.000 1.030 197 R HN 0.210 nan 8.270 nan 0.000 0.491 198 A N 2.060 124.853 122.820 -0.045 0.000 2.558 198 A HA 0.104 4.424 4.320 0.000 0.000 0.262 198 A C 1.431 178.966 177.584 -0.081 0.000 1.049 198 A CA 0.823 52.822 52.037 -0.062 0.000 0.804 198 A CB -0.247 18.722 19.000 -0.050 0.000 0.957 198 A HN 0.856 nan 8.150 nan 0.000 0.520 199 A N 2.359 125.100 122.820 -0.131 0.000 1.930 199 A HA -0.128 4.192 4.320 0.000 0.000 0.217 199 A C 2.058 179.529 177.584 -0.188 0.000 1.175 199 A CA 1.758 53.696 52.037 -0.167 0.000 0.627 199 A CB -0.680 18.155 19.000 -0.274 0.000 0.815 199 A HN 1.061 nan 8.150 nan 0.000 0.443 200 C N -0.682 118.471 119.300 -0.246 0.000 2.576 200 C HA 0.390 4.850 4.460 0.000 0.000 0.267 200 C C 1.771 176.741 174.990 -0.035 0.000 1.364 200 C CA 0.368 59.301 59.018 -0.142 0.000 1.723 200 C CB -1.599 26.045 27.740 -0.159 0.000 1.778 200 C HN 0.557 nan 8.230 nan 0.000 0.572 201 L N -0.051 121.149 121.223 -0.039 0.000 2.766 201 L HA 0.342 4.682 4.340 0.000 0.000 0.242 201 L C 0.142 177.011 176.870 -0.002 0.000 1.136 201 L CA 0.244 55.075 54.840 -0.014 0.000 0.933 201 L CB -0.373 41.673 42.059 -0.022 0.000 1.241 201 L HN 0.244 nan 8.230 nan 0.000 0.522 202 N N 0.126 118.827 118.700 0.002 0.000 2.455 202 N HA 0.510 5.250 4.740 0.000 0.000 0.278 202 N C -1.054 174.471 175.510 0.026 0.000 1.291 202 N CA -0.534 52.521 53.050 0.009 0.000 0.780 202 N CB 2.932 41.416 38.487 -0.005 0.000 1.520 202 N HN -0.122 nan 8.380 nan 0.000 0.486 203 I N 1.620 122.203 120.570 0.021 0.000 2.307 203 I HA 0.233 4.403 4.170 0.000 0.000 0.289 203 I C -0.437 175.689 176.117 0.015 0.000 1.021 203 I CA -0.647 60.669 61.300 0.027 0.000 1.224 203 I CB 1.154 39.167 38.000 0.022 0.000 1.376 203 I HN 0.009 nan 8.210 nan 0.000 0.470 204 V N 8.981 128.906 119.914 0.018 0.000 2.313 204 V HA 0.298 4.418 4.120 0.000 0.000 0.278 204 V C -2.273 173.818 176.094 -0.005 0.000 1.017 204 V CA -1.823 60.476 62.300 -0.002 0.000 0.823 204 V CB 1.206 33.021 31.823 -0.014 0.000 1.010 204 V HN 0.542 nan 8.190 nan 0.000 0.443 205 P HA 0.375 nan 4.420 nan 0.000 0.275 205 P C -0.275 177.011 177.300 -0.024 0.000 1.227 205 P CA 0.222 63.317 63.100 -0.010 0.000 0.781 205 P CB 0.891 32.586 31.700 -0.009 0.000 0.906 206 T N 0.651 115.191 114.554 -0.022 0.000 2.942 206 T HA 0.434 4.784 4.350 0.000 0.000 0.327 206 T C -0.465 174.220 174.700 -0.024 0.000 1.360 206 T CA -0.521 61.558 62.100 -0.034 0.000 1.055 206 T CB 0.517 69.353 68.868 -0.052 0.000 1.261 206 T HN 0.352 nan 8.240 nan 0.000 0.485 207 S N 2.155 117.842 115.700 -0.023 0.000 2.580 207 S HA 0.566 5.036 4.470 0.000 0.000 0.266 207 S C 0.215 174.803 174.600 -0.020 0.000 1.354 207 S CA -0.282 57.908 58.200 -0.016 0.000 1.008 207 S CB 1.076 64.268 63.200 -0.012 0.000 0.898 207 S HN 0.928 nan 8.310 nan 0.000 0.555 208 T N -0.826 113.719 114.554 -0.014 0.000 2.923 208 T HA 0.605 4.955 4.350 0.000 0.000 0.311 208 T C 0.559 175.251 174.700 -0.013 0.000 1.183 208 T CA -0.141 61.950 62.100 -0.015 0.000 1.020 208 T CB 1.166 70.030 68.868 -0.006 0.000 1.165 208 T HN 0.892 nan 8.240 nan 0.000 0.482 209 G N 1.011 109.803 108.800 -0.014 0.000 3.159 209 G HA2 0.431 4.391 3.960 0.000 0.000 0.232 209 G HA3 0.431 4.391 3.960 0.000 0.000 0.232 209 G C 1.519 176.409 174.900 -0.016 0.000 1.116 209 G CA 0.689 45.781 45.100 -0.014 0.000 0.767 209 G HN 0.974 nan 8.290 nan 0.000 0.547 210 A N 1.513 124.325 122.820 -0.014 0.000 1.917 210 A HA 0.103 4.423 4.320 0.000 0.000 0.219 210 A C 2.763 180.328 177.584 -0.033 0.000 1.182 210 A CA 2.440 54.465 52.037 -0.020 0.000 0.633 210 A CB -0.749 18.243 19.000 -0.012 0.000 0.819 210 A HN 0.758 nan 8.150 nan 0.000 0.448 211 A N -0.268 122.535 122.820 -0.029 0.000 1.865 211 A HA -0.199 4.121 4.320 0.000 0.000 0.217 211 A C 2.136 179.698 177.584 -0.037 0.000 1.191 211 A CA 1.923 53.938 52.037 -0.036 0.000 0.623 211 A CB -0.498 18.486 19.000 -0.025 0.000 0.826 211 A HN 0.564 nan 8.150 nan 0.000 0.444 212 K N -0.381 120.002 120.400 -0.028 0.000 2.097 212 K HA 0.004 4.324 4.320 0.000 0.000 0.205 212 K C 2.231 178.813 176.600 -0.031 0.000 1.050 212 K CA 0.976 57.247 56.287 -0.027 0.000 0.938 212 K CB -0.324 32.164 32.500 -0.021 0.000 0.718 212 K HN 0.435 nan 8.250 nan 0.000 0.442 213 A N 1.230 124.032 122.820 -0.030 0.000 2.024 213 A HA -0.117 4.203 4.320 0.000 0.000 0.220 213 A C 2.279 179.840 177.584 -0.039 0.000 1.164 213 A CA 1.238 53.257 52.037 -0.031 0.000 0.643 213 A CB -0.606 18.381 19.000 -0.021 0.000 0.806 213 A HN 0.077 nan 8.150 nan 0.000 0.451 214 V N -0.351 119.534 119.914 -0.048 0.000 2.594 214 V HA -0.241 3.879 4.120 0.000 0.000 0.253 214 V C 2.887 178.950 176.094 -0.052 0.000 1.069 214 V CA 1.679 63.943 62.300 -0.060 0.000 1.082 214 V CB -1.068 30.704 31.823 -0.085 0.000 0.680 214 V HN 0.618 nan 8.190 nan 0.000 0.469 215 A N -0.322 122.471 122.820 -0.045 0.000 2.014 215 A HA -0.036 4.284 4.320 0.000 0.000 0.218 215 A C 2.142 179.702 177.584 -0.040 0.000 1.163 215 A CA 1.144 53.158 52.037 -0.038 0.000 0.652 215 A CB -0.369 18.611 19.000 -0.032 0.000 0.808 215 A HN 0.521 nan 8.150 nan 0.000 0.449 216 L N -0.201 120.994 121.223 -0.046 0.000 2.201 216 L HA -0.122 4.218 4.340 0.000 0.000 0.212 216 L C 2.285 179.115 176.870 -0.066 0.000 1.105 216 L CA 1.372 56.176 54.840 -0.060 0.000 0.775 216 L CB -0.261 41.756 42.059 -0.071 0.000 0.913 216 L HN 0.463 nan 8.230 nan 0.000 0.440 217 V N -4.589 115.295 119.914 -0.050 0.000 3.523 217 V HA 0.173 4.293 4.120 0.000 0.000 0.255 217 V C 0.947 177.031 176.094 -0.018 0.000 1.226 217 V CA 0.022 62.303 62.300 -0.032 0.000 1.092 217 V CB 0.248 32.061 31.823 -0.017 0.000 0.817 217 V HN 0.181 nan 8.190 nan 0.000 0.458 218 L N 1.168 122.375 121.223 -0.028 0.000 2.488 218 L HA 0.436 4.776 4.340 0.000 0.000 0.250 218 L C -1.865 174.990 176.870 -0.025 0.000 1.280 218 L CA -1.433 53.392 54.840 -0.024 0.000 0.929 218 L CB 1.662 43.700 42.059 -0.035 0.000 1.200 218 L HN 0.046 nan 8.230 nan 0.000 0.495 219 P HA -0.237 nan 4.420 nan 0.000 0.218 219 P C 1.264 178.554 177.300 -0.017 0.000 1.152 219 P CA 1.392 64.481 63.100 -0.019 0.000 0.857 219 P CB 0.233 31.925 31.700 -0.014 0.000 0.787 220 N N -1.249 117.442 118.700 -0.015 0.000 2.348 220 N HA -0.129 4.611 4.740 0.000 0.000 0.185 220 N C 0.760 176.260 175.510 -0.015 0.000 1.019 220 N CA 0.834 53.876 53.050 -0.013 0.000 0.880 220 N CB -0.591 37.889 38.487 -0.012 0.000 0.965 220 N HN 0.044 nan 8.380 nan 0.000 0.437 221 L N 0.240 121.450 121.223 -0.021 0.000 2.848 221 L HA 0.211 4.551 4.340 0.000 0.000 0.240 221 L C 0.332 177.188 176.870 -0.024 0.000 1.232 221 L CA -0.024 54.802 54.840 -0.024 0.000 1.031 221 L CB -0.045 41.993 42.059 -0.036 0.000 1.338 221 L HN -0.110 nan 8.230 nan 0.000 0.509 222 K N 1.022 121.410 120.400 -0.020 0.000 2.489 222 K HA 0.149 4.469 4.320 0.000 0.000 0.278 222 K C 1.332 177.922 176.600 -0.016 0.000 1.000 222 K CA 0.806 57.081 56.287 -0.019 0.000 1.012 222 K CB 0.362 32.852 32.500 -0.016 0.000 0.903 222 K HN 0.349 nan 8.250 nan 0.000 0.485 223 G N 3.500 112.290 108.800 -0.017 0.000 2.244 223 G HA2 -0.349 3.611 3.960 0.000 0.000 0.274 223 G HA3 -0.349 3.611 3.960 0.000 0.000 0.274 223 G C 0.762 175.654 174.900 -0.013 0.000 1.002 223 G CA 1.213 46.305 45.100 -0.014 0.000 0.740 223 G HN 0.701 nan 8.290 nan 0.000 0.516 224 K N -1.220 119.171 120.400 -0.015 0.000 2.354 224 K HA 0.418 4.738 4.320 0.000 0.000 0.194 224 K C 0.918 177.509 176.600 -0.015 0.000 1.038 224 K CA 0.250 56.529 56.287 -0.013 0.000 1.052 224 K CB 0.450 32.943 32.500 -0.013 0.000 0.861 224 K HN 0.403 nan 8.250 nan 0.000 0.535 225 L N 0.199 121.410 121.223 -0.021 0.000 2.333 225 L HA 0.444 4.784 4.340 0.000 0.000 0.263 225 L C -0.445 176.413 176.870 -0.019 0.000 1.014 225 L CA -1.049 53.777 54.840 -0.023 0.000 0.820 225 L CB 1.785 43.822 42.059 -0.037 0.000 1.352 225 L HN -0.027 nan 8.230 nan 0.000 0.421 226 N N -0.611 118.080 118.700 -0.016 0.000 3.106 226 N HA 0.762 5.502 4.740 0.000 0.000 0.253 226 N C -1.219 174.286 175.510 -0.009 0.000 1.506 226 N CA 0.310 53.352 53.050 -0.012 0.000 0.876 226 N CB 2.753 41.235 38.487 -0.009 0.000 1.452 226 N HN 0.828 nan 8.380 nan 0.000 0.542 227 G N -0.280 108.517 108.800 -0.005 0.000 2.324 227 G HA2 0.434 4.394 3.960 0.000 0.000 0.293 227 G HA3 0.434 4.394 3.960 0.000 0.000 0.293 227 G C -1.855 173.046 174.900 0.001 0.000 1.297 227 G CA -0.145 44.955 45.100 -0.000 0.000 0.853 227 G HN 0.687 nan 8.290 nan 0.000 0.535 228 I N -2.540 118.034 120.570 0.006 0.000 3.354 228 I HA 1.005 5.175 4.170 0.000 0.000 0.316 228 I C 0.048 176.176 176.117 0.017 0.000 1.182 228 I CA -1.693 59.610 61.300 0.006 0.000 0.942 228 I CB 1.350 39.351 38.000 0.002 0.000 1.299 228 I HN 1.577 nan 8.210 nan 0.000 0.473 229 A N 1.736 124.564 122.820 0.014 0.000 2.374 229 A HA 0.930 5.250 4.320 0.000 0.000 0.317 229 A C -1.233 176.367 177.584 0.026 0.000 1.094 229 A CA -0.598 51.457 52.037 0.030 0.000 0.765 229 A CB 1.297 20.305 19.000 0.014 0.000 1.268 229 A HN 0.734 nan 8.150 nan 0.000 0.438 230 L N 3.040 124.291 121.223 0.046 0.000 2.353 230 L HA 0.388 4.728 4.340 0.000 0.000 0.270 230 L C -0.262 176.648 176.870 0.066 0.000 1.003 230 L CA -0.826 54.038 54.840 0.040 0.000 0.862 230 L CB 1.172 43.249 42.059 0.030 0.000 1.221 230 L HN 0.617 nan 8.230 nan 0.000 0.430 231 R N 2.740 123.278 120.500 0.062 0.000 2.316 231 R HA 0.372 4.712 4.340 0.000 0.000 0.314 231 R C -0.226 176.136 176.300 0.104 0.000 1.069 231 R CA -0.197 55.962 56.100 0.099 0.000 0.959 231 R CB 1.124 31.474 30.300 0.083 0.000 0.987 231 R HN 0.443 nan 8.270 nan 0.000 0.446 232 V N 0.931 120.918 119.914 0.122 0.000 3.103 232 V HA 0.554 4.674 4.120 0.000 0.000 0.318 232 V C -2.244 173.971 176.094 0.202 0.000 1.114 232 V CA -2.694 59.678 62.300 0.119 0.000 1.020 232 V CB 2.207 34.076 31.823 0.077 0.000 1.085 232 V HN 0.426 nan 8.190 nan 0.000 0.446 233 P HA 0.149 nan 4.420 nan 0.000 0.262 233 P C -0.173 177.286 177.300 0.266 0.000 1.647 233 P CA 0.620 63.897 63.100 0.295 0.000 0.865 233 P CB -0.872 30.924 31.700 0.160 0.000 1.834 234 T N -3.874 110.731 114.554 0.085 0.000 2.863 234 T HA 0.403 4.753 4.350 0.000 0.000 0.285 234 T C -2.099 172.243 174.700 -0.598 0.000 1.009 234 T CA -2.526 59.508 62.100 -0.109 0.000 0.989 234 T CB 2.407 71.232 68.868 -0.072 0.000 1.004 234 T HN -0.183 nan 8.240 nan 0.000 0.455 235 P HA 0.025 nan 4.420 nan 0.000 0.219 235 P C 0.133 177.182 177.300 -0.419 0.000 1.150 235 P CA 0.858 63.579 63.100 -0.632 0.000 0.814 235 P CB 0.117 31.712 31.700 -0.176 0.000 0.787 236 N N -1.949 116.590 118.700 -0.269 0.000 2.710 236 N HA 0.362 5.102 4.740 0.000 0.000 0.257 236 N C -1.864 173.546 175.510 -0.167 0.000 1.327 236 N CA -0.493 52.444 53.050 -0.188 0.000 0.861 236 N CB 1.357 39.781 38.487 -0.105 0.000 1.532 236 N HN -0.269 nan 8.380 nan 0.000 0.499 237 V N 0.129 119.927 119.914 -0.193 0.000 3.368 237 V HA -0.080 4.040 4.120 0.000 0.000 0.484 237 V C -0.660 175.240 176.094 -0.324 0.000 0.682 237 V CA 0.233 62.420 62.300 -0.188 0.000 2.029 237 V CB -1.387 30.424 31.823 -0.019 0.000 2.476 237 V HN 0.817 nan 8.190 nan 0.000 0.502 238 S N 1.963 117.302 115.700 -0.601 0.000 2.740 238 S HA 0.941 5.411 4.470 0.000 0.000 0.300 238 S C -0.586 173.717 174.600 -0.495 0.000 1.147 238 S CA -0.242 57.522 58.200 -0.727 0.000 0.871 238 S CB 2.516 64.884 63.200 -1.388 0.000 1.173 238 S HN 1.782 nan 8.310 nan 0.000 0.510 239 V N 1.049 120.786 119.914 -0.296 0.000 2.851 239 V HA 0.717 4.837 4.120 0.000 0.000 0.307 239 V C -1.233 174.835 176.094 -0.043 0.000 1.129 239 V CA -0.547 61.583 62.300 -0.284 0.000 0.932 239 V CB 1.855 33.143 31.823 -0.890 0.000 1.024 239 V HN 0.713 nan 8.190 nan 0.000 0.426 240 V N 5.029 124.940 119.914 -0.005 0.000 2.472 240 V HA 0.682 4.802 4.120 0.000 0.000 0.290 240 V C -0.768 175.280 176.094 -0.077 0.000 1.037 240 V CA -0.097 62.213 62.300 0.017 0.000 0.908 240 V CB 1.929 33.785 31.823 0.055 0.000 0.985 240 V HN 1.073 nan 8.190 nan 0.000 0.454 241 D N 5.156 125.538 120.400 -0.029 0.000 2.461 241 D HA 0.418 5.059 4.640 0.000 0.000 0.240 241 D C -1.064 175.254 176.300 0.031 0.000 1.094 241 D CA -0.249 53.731 54.000 -0.034 0.000 0.868 241 D CB 1.398 42.169 40.800 -0.049 0.000 1.062 241 D HN 0.504 nan 8.370 nan 0.000 0.530 242 L N 4.478 125.751 121.223 0.082 0.000 2.322 242 L HA 0.641 4.981 4.340 0.000 0.000 0.281 242 L C -1.474 175.450 176.870 0.091 0.000 1.014 242 L CA -0.680 54.231 54.840 0.119 0.000 0.815 242 L CB 1.820 44.030 42.059 0.251 0.000 1.247 242 L HN 0.239 nan 8.230 nan 0.000 0.421 243 V N 6.194 126.142 119.914 0.056 0.000 2.409 243 V HA 0.586 4.706 4.120 0.000 0.000 0.290 243 V C -0.549 175.564 176.094 0.032 0.000 1.017 243 V CA -0.472 61.852 62.300 0.040 0.000 0.841 243 V CB 1.683 33.518 31.823 0.021 0.000 1.003 243 V HN 0.654 nan 8.190 nan 0.000 0.426 244 V N 2.372 122.307 119.914 0.036 0.000 2.914 244 V HA 0.681 4.801 4.120 0.000 0.000 0.314 244 V C -0.559 175.544 176.094 0.014 0.000 1.084 244 V CA -0.883 61.433 62.300 0.026 0.000 0.963 244 V CB 1.910 33.755 31.823 0.036 0.000 1.025 244 V HN 0.842 nan 8.190 nan 0.000 0.432 245 Q N 2.413 122.220 119.800 0.011 0.000 2.331 245 Q HA 0.648 4.988 4.340 0.000 0.000 0.257 245 Q C -0.639 175.370 176.000 0.015 0.000 0.957 245 Q CA -0.631 55.176 55.803 0.007 0.000 0.923 245 Q CB 1.749 30.491 28.738 0.007 0.000 1.212 245 Q HN 1.165 nan 8.270 nan 0.000 0.443 246 V N 1.486 121.406 119.914 0.010 0.000 2.612 246 V HA 0.407 4.528 4.120 0.000 0.000 0.301 246 V C 0.691 176.811 176.094 0.043 0.000 1.046 246 V CA -0.318 62.005 62.300 0.038 0.000 0.946 246 V CB 1.705 33.553 31.823 0.043 0.000 1.003 246 V HN 0.874 nan 8.190 nan 0.000 0.459 247 S N 1.634 117.372 115.700 0.063 0.000 2.368 247 S HA -0.086 4.384 4.470 0.000 0.000 0.225 247 S C 1.027 175.667 174.600 0.068 0.000 1.030 247 S CA 1.381 59.614 58.200 0.055 0.000 0.999 247 S CB -0.261 62.969 63.200 0.051 0.000 0.844 247 S HN 0.856 nan 8.310 nan 0.000 0.459 248 K N 2.346 122.814 120.400 0.113 0.000 2.258 248 K HA 0.147 4.467 4.320 0.000 0.000 0.284 248 K C -0.842 175.815 176.600 0.095 0.000 1.051 248 K CA -0.292 56.077 56.287 0.136 0.000 0.923 248 K CB 0.461 33.104 32.500 0.237 0.000 1.046 248 K HN 0.044 nan 8.250 nan 0.000 0.474 249 K N 2.391 122.833 120.400 0.070 0.000 2.448 249 K HA 0.015 4.335 4.320 0.000 0.000 0.278 249 K C 0.161 176.791 176.600 0.051 0.000 1.009 249 K CA 0.346 56.658 56.287 0.042 0.000 0.995 249 K CB 1.176 33.708 32.500 0.054 0.000 0.917 249 K HN 0.639 nan 8.250 nan 0.000 0.481 250 T N 1.706 116.247 114.554 -0.022 0.000 2.618 250 T HA 0.714 5.064 4.350 0.000 0.000 0.293 250 T C -1.920 172.838 174.700 0.097 0.000 1.093 250 T CA -0.818 61.250 62.100 -0.054 0.000 1.061 250 T CB 0.644 69.148 68.868 -0.605 0.000 1.498 250 T HN 0.433 nan 8.240 nan 0.000 0.494 251 F N -0.949 118.901 119.950 -0.167 0.000 2.654 251 F HA 0.848 5.375 4.527 0.000 0.000 0.308 251 F C 0.923 176.656 175.800 -0.111 0.000 1.108 251 F CA -0.768 57.166 58.000 -0.109 0.000 0.957 251 F CB 0.344 39.312 39.000 -0.055 0.000 1.309 251 F HN 0.655 nan 8.300 nan 0.000 0.446 252 A N 0.890 123.716 122.820 0.011 0.000 1.894 252 A HA -0.271 4.049 4.320 0.000 0.000 0.220 252 A C 1.839 179.372 177.584 -0.084 0.000 1.237 252 A CA 2.706 54.720 52.037 -0.039 0.000 0.660 252 A CB -1.157 17.870 19.000 0.044 0.000 0.835 252 A HN 0.940 nan 8.150 nan 0.000 0.461 253 E N -0.769 119.459 120.200 0.046 0.000 2.130 253 E HA -0.208 4.142 4.350 0.000 0.000 0.196 253 E C 1.999 178.496 176.600 -0.172 0.000 0.998 253 E CA 1.540 57.966 56.400 0.043 0.000 0.806 253 E CB -0.192 29.666 29.700 0.263 0.000 0.738 253 E HN 0.837 nan 8.360 nan 0.000 0.459 254 E N -0.000 119.796 120.200 -0.673 0.000 2.072 254 E HA -0.139 4.211 4.350 0.000 0.000 0.190 254 E C 1.951 178.362 176.600 -0.316 0.000 0.982 254 E CA 0.947 56.952 56.400 -0.658 0.000 0.803 254 E CB 0.171 29.078 29.700 -1.322 0.000 0.755 254 E HN 0.078 nan 8.360 nan 0.000 0.453 255 V N 1.675 121.349 119.914 -0.399 0.000 2.332 255 V HA -0.313 3.807 4.120 0.000 0.000 0.248 255 V C 1.869 177.725 176.094 -0.398 0.000 1.055 255 V CA 2.241 64.326 62.300 -0.357 0.000 1.038 255 V CB -0.723 30.860 31.823 -0.401 0.000 0.651 255 V HN 0.352 nan 8.190 nan 0.000 0.450 256 N N 0.218 118.826 118.700 -0.153 0.000 2.120 256 N HA -0.149 4.591 4.740 0.000 0.000 0.188 256 N C 1.957 177.487 175.510 0.034 0.000 1.024 256 N CA 1.155 54.238 53.050 0.055 0.000 0.852 256 N CB -0.295 38.247 38.487 0.092 0.000 1.003 256 N HN 0.489 nan 8.380 nan 0.000 0.424 257 A N 1.312 124.116 122.820 -0.027 0.000 1.940 257 A HA -0.071 4.249 4.320 0.000 0.000 0.219 257 A C 2.329 179.902 177.584 -0.018 0.000 1.176 257 A CA 1.717 53.752 52.037 -0.003 0.000 0.631 257 A CB -0.744 18.247 19.000 -0.015 0.000 0.814 257 A HN 0.366 nan 8.150 nan 0.000 0.446 258 A N -1.027 121.733 122.820 -0.099 0.000 1.902 258 A HA 0.037 4.357 4.320 0.000 0.000 0.217 258 A C 1.883 179.449 177.584 -0.030 0.000 1.181 258 A CA 1.542 53.500 52.037 -0.132 0.000 0.623 258 A CB -0.685 18.175 19.000 -0.232 0.000 0.818 258 A HN 0.438 nan 8.150 nan 0.000 0.443 259 F N 0.098 120.088 119.950 0.066 0.000 2.146 259 F HA -0.061 4.466 4.527 0.000 0.000 0.298 259 F C 2.512 178.339 175.800 0.044 0.000 1.096 259 F CA 1.142 59.179 58.000 0.062 0.000 1.275 259 F CB -0.665 38.367 39.000 0.053 0.000 1.008 259 F HN 0.142 nan 8.300 nan 0.000 0.480 260 R N 0.341 120.975 120.500 0.224 0.000 2.081 260 R HA -0.156 4.184 4.340 0.000 0.000 0.235 260 R C 2.037 178.396 176.300 0.098 0.000 1.131 260 R CA 1.563 57.745 56.100 0.137 0.000 0.960 260 R CB -0.565 29.795 30.300 0.101 0.000 0.856 260 R HN 0.402 nan 8.270 nan 0.000 0.436 261 E N 0.352 120.598 120.200 0.077 0.000 2.038 261 E HA -0.157 4.193 4.350 0.000 0.000 0.195 261 E C 2.138 178.774 176.600 0.060 0.000 1.000 261 E CA 1.615 58.045 56.400 0.050 0.000 0.803 261 E CB -0.044 29.669 29.700 0.021 0.000 0.750 261 E HN 0.207 nan 8.360 nan 0.000 0.448 262 S N 0.873 116.624 115.700 0.085 0.000 2.368 262 S HA -0.161 4.309 4.470 0.000 0.000 0.225 262 S C 2.159 176.811 174.600 0.087 0.000 1.030 262 S CA 0.987 59.241 58.200 0.090 0.000 0.999 262 S CB -0.225 63.055 63.200 0.133 0.000 0.844 262 S HN 0.385 nan 8.310 nan 0.000 0.459 263 A N 1.839 124.721 122.820 0.104 0.000 1.972 263 A HA -0.148 4.172 4.320 0.000 0.000 0.219 263 A C 1.680 179.303 177.584 0.064 0.000 1.169 263 A CA 1.547 53.634 52.037 0.084 0.000 0.635 263 A CB -0.442 18.612 19.000 0.090 0.000 0.810 263 A HN 0.365 nan 8.150 nan 0.000 0.446 264 D N -1.122 119.314 120.400 0.060 0.000 2.347 264 D HA 0.018 4.658 4.640 0.000 0.000 0.213 264 D C 0.728 177.050 176.300 0.038 0.000 0.985 264 D CA 0.799 54.827 54.000 0.046 0.000 0.879 264 D CB 0.085 40.910 40.800 0.043 0.000 0.919 264 D HN 0.593 nan 8.370 nan 0.000 0.526 265 N N -0.219 118.504 118.700 0.039 0.000 3.192 265 N HA 0.019 4.759 4.740 0.000 0.000 0.177 265 N C 1.229 176.758 175.510 0.032 0.000 1.460 265 N CA -0.256 52.812 53.050 0.031 0.000 1.146 265 N CB 0.283 38.785 38.487 0.026 0.000 1.095 265 N HN -0.175 nan 8.380 nan 0.000 0.559 266 E N 1.037 121.256 120.200 0.033 0.000 2.055 266 E HA -0.156 4.194 4.350 0.000 0.000 0.209 266 E C 0.419 177.041 176.600 0.037 0.000 1.036 266 E CA 1.282 57.702 56.400 0.032 0.000 0.849 266 E CB -0.324 29.397 29.700 0.035 0.000 0.767 266 E HN 0.279 nan 8.360 nan 0.000 0.461 267 L N 0.982 122.235 121.223 0.049 0.000 2.928 267 L HA 0.179 4.519 4.340 0.000 0.000 0.236 267 L C 0.369 177.268 176.870 0.049 0.000 1.290 267 L CA -0.384 54.486 54.840 0.051 0.000 1.099 267 L CB -0.057 42.042 42.059 0.067 0.000 1.437 267 L HN -0.003 nan 8.230 nan 0.000 0.493 268 K N 0.706 121.131 120.400 0.042 0.000 2.412 268 K HA 0.257 4.577 4.320 0.000 0.000 0.281 268 K C 1.245 177.866 176.600 0.036 0.000 1.027 268 K CA 0.954 57.265 56.287 0.040 0.000 0.989 268 K CB 0.569 33.089 32.500 0.033 0.000 0.935 268 K HN 0.313 nan 8.250 nan 0.000 0.475 269 G N 3.659 112.484 108.800 0.041 0.000 2.179 269 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 269 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 269 G C 0.488 175.412 174.900 0.040 0.000 0.977 269 G CA 0.299 45.423 45.100 0.039 0.000 0.641 269 G HN 0.552 nan 8.290 nan 0.000 0.533 270 I N -1.234 119.362 120.570 0.043 0.000 3.673 270 I HA 0.443 4.613 4.170 0.000 0.000 0.281 270 I C 0.870 177.018 176.117 0.052 0.000 1.182 270 I CA 0.370 61.696 61.300 0.043 0.000 1.391 270 I CB -0.420 37.603 38.000 0.038 0.000 1.383 270 I HN 0.228 nan 8.210 nan 0.000 0.456 271 L N -0.002 121.252 121.223 0.052 0.000 2.334 271 L HA 0.627 4.967 4.340 0.000 0.000 0.273 271 L C -0.279 176.615 176.870 0.040 0.000 1.013 271 L CA 0.054 54.919 54.840 0.040 0.000 0.816 271 L CB 1.884 43.974 42.059 0.052 0.000 1.278 271 L HN 0.022 nan 8.230 nan 0.000 0.431 272 S N 2.331 118.042 115.700 0.018 0.000 2.618 272 S HA 0.890 5.360 4.470 0.000 0.000 0.277 272 S C -1.763 172.845 174.600 0.014 0.000 1.138 272 S CA -0.517 57.706 58.200 0.039 0.000 0.844 272 S CB 1.724 64.966 63.200 0.070 0.000 1.127 272 S HN 0.458 nan 8.310 nan 0.000 0.474 273 V N 1.878 121.823 119.914 0.051 0.000 2.525 273 V HA 0.509 4.629 4.120 0.000 0.000 0.299 273 V C -0.385 175.762 176.094 0.088 0.000 1.034 273 V CA -0.855 61.479 62.300 0.056 0.000 0.863 273 V CB 0.963 32.842 31.823 0.092 0.000 0.999 273 V HN 0.958 nan 8.190 nan 0.000 0.423 274 C N 4.061 123.429 119.300 0.113 0.000 2.303 274 C HA 0.528 4.988 4.460 0.000 0.000 0.326 274 C C 1.020 176.084 174.990 0.124 0.000 1.285 274 C CA -0.335 58.768 59.018 0.142 0.000 1.675 274 C CB 0.608 28.498 27.740 0.250 0.000 2.289 274 C HN 0.950 nan 8.230 nan 0.000 0.512 275 D N 2.007 122.463 120.400 0.092 0.000 2.360 275 D HA 0.076 4.716 4.640 0.000 0.000 0.210 275 D C 0.402 176.744 176.300 0.070 0.000 1.047 275 D CA 0.361 54.409 54.000 0.080 0.000 0.854 275 D CB 0.321 41.158 40.800 0.062 0.000 0.936 275 D HN 0.664 nan 8.370 nan 0.000 0.514 276 E N 2.054 122.292 120.200 0.062 0.000 2.366 276 E HA 0.153 4.503 4.350 0.000 0.000 0.266 276 E C -2.066 174.564 176.600 0.051 0.000 1.051 276 E CA -1.715 54.703 56.400 0.031 0.000 0.884 276 E CB 0.865 30.552 29.700 -0.020 0.000 1.006 276 E HN 0.046 nan 8.360 nan 0.000 0.417 277 P HA 0.211 nan 4.420 nan 0.000 0.247 277 P C -0.447 176.858 177.300 0.008 0.000 1.756 277 P CA 0.111 63.241 63.100 0.050 0.000 1.117 277 P CB 0.056 31.778 31.700 0.037 0.000 1.869 278 L N 2.473 123.698 121.223 0.002 0.000 2.335 278 L HA 0.683 5.023 4.340 0.000 0.000 0.268 278 L C 0.871 177.667 176.870 -0.124 0.000 1.016 278 L CA -1.336 53.413 54.840 -0.153 0.000 0.805 278 L CB 1.533 43.342 42.059 -0.418 0.000 1.311 278 L HN 0.057 nan 8.230 nan 0.000 0.456 279 V N -3.335 116.407 119.914 -0.285 0.000 3.113 279 V HA 0.412 4.532 4.120 0.000 0.000 0.316 279 V C 0.913 176.705 176.094 -0.503 0.000 1.125 279 V CA -0.068 62.082 62.300 -0.251 0.000 1.026 279 V CB 1.279 33.042 31.823 -0.099 0.000 1.080 279 V HN 0.923 nan 8.190 nan 0.000 0.444 280 S N 0.942 116.399 115.700 -0.405 0.000 2.393 280 S HA -0.314 4.156 4.470 0.000 0.000 0.235 280 S C 1.729 176.240 174.600 -0.150 0.000 1.061 280 S CA 2.289 60.346 58.200 -0.239 0.000 1.129 280 S CB -1.103 62.178 63.200 0.134 0.000 1.011 280 S HN 0.782 nan 8.310 nan 0.000 0.436 281 I N 2.448 122.922 120.570 -0.160 0.000 2.530 281 I HA -0.184 3.986 4.170 0.000 0.000 0.257 281 I C 1.395 177.356 176.117 -0.261 0.000 1.179 281 I CA 1.546 62.748 61.300 -0.164 0.000 1.440 281 I CB -0.353 37.568 38.000 -0.132 0.000 1.087 281 I HN 0.328 nan 8.210 nan 0.000 0.440 282 D N 0.166 120.296 120.400 -0.450 0.000 2.348 282 D HA -0.120 4.520 4.640 0.000 0.000 0.216 282 D C 1.237 177.078 176.300 -0.765 0.000 0.970 282 D CA 1.101 54.721 54.000 -0.634 0.000 0.889 282 D CB 0.011 40.306 40.800 -0.842 0.000 0.912 282 D HN 0.361 nan 8.370 nan 0.000 0.524 283 F N 0.569 120.352 119.950 -0.278 0.000 2.664 283 F HA 0.222 4.749 4.527 0.000 0.000 0.303 283 F C 0.948 176.678 175.800 -0.117 0.000 1.092 283 F CA -0.482 57.402 58.000 -0.193 0.000 1.305 283 F CB 0.089 38.961 39.000 -0.213 0.000 1.054 283 F HN -0.439 nan 8.300 nan 0.000 0.565 284 R N -0.810 119.662 120.500 -0.048 0.000 2.537 284 R HA 0.154 4.494 4.340 0.000 0.000 0.280 284 R C 0.658 176.875 176.300 -0.138 0.000 1.058 284 R CA 0.292 56.346 56.100 -0.076 0.000 1.057 284 R CB 0.233 30.456 30.300 -0.127 0.000 0.973 284 R HN 0.293 nan 8.270 nan 0.000 0.438 285 C N 1.757 120.941 119.300 -0.193 0.000 4.497 285 C HA -0.132 4.328 4.460 0.000 0.000 0.292 285 C C 0.620 175.544 174.990 -0.111 0.000 1.366 285 C CA 1.034 59.749 59.018 -0.505 0.000 1.987 285 C CB -2.945 24.387 27.740 -0.680 0.000 1.241 285 C HN 0.964 nan 8.230 nan 0.000 0.788 286 T N -2.391 112.256 114.554 0.154 0.000 2.806 286 T HA 0.402 4.752 4.350 0.000 0.000 0.290 286 T C 0.777 175.694 174.700 0.362 0.000 0.966 286 T CA -0.332 61.900 62.100 0.220 0.000 1.060 286 T CB 1.388 70.389 68.868 0.222 0.000 0.927 286 T HN 0.290 nan 8.240 nan 0.000 0.485 287 D N 1.180 121.763 120.400 0.306 0.000 2.224 287 D HA -0.029 4.611 4.640 0.000 0.000 0.205 287 D C 1.492 177.878 176.300 0.144 0.000 0.965 287 D CA 0.684 54.828 54.000 0.241 0.000 0.852 287 D CB -0.221 40.686 40.800 0.178 0.000 0.947 287 D HN 0.652 nan 8.370 nan 0.000 0.494 288 V N 0.221 120.221 119.914 0.142 0.000 3.237 288 V HA 0.128 4.248 4.120 0.000 0.000 0.305 288 V C 1.309 177.480 176.094 0.128 0.000 1.096 288 V CA -0.034 62.332 62.300 0.109 0.000 1.130 288 V CB 1.250 33.133 31.823 0.101 0.000 1.048 288 V HN 0.054 nan 8.190 nan 0.000 0.484 289 S N -0.120 115.641 115.700 0.101 0.000 2.556 289 S HA 0.323 4.793 4.470 0.000 0.000 0.216 289 S C 0.647 175.312 174.600 0.109 0.000 0.970 289 S CA 0.354 58.627 58.200 0.122 0.000 0.912 289 S CB -0.062 63.189 63.200 0.086 0.000 0.790 289 S HN 1.370 nan 8.310 nan 0.000 0.504 290 S N 0.477 116.227 115.700 0.083 0.000 2.584 290 S HA 0.510 4.980 4.470 0.000 0.000 0.280 290 S C -1.524 173.067 174.600 -0.014 0.000 1.162 290 S CA -0.389 57.829 58.200 0.029 0.000 0.951 290 S CB 1.447 64.660 63.200 0.021 0.000 1.108 290 S HN 0.218 nan 8.310 nan 0.000 0.464 291 T N 5.650 120.174 114.554 -0.050 0.000 2.864 291 T HA 0.423 4.773 4.350 0.000 0.000 0.299 291 T C -0.181 174.426 174.700 -0.154 0.000 1.011 291 T CA -0.538 61.527 62.100 -0.058 0.000 0.975 291 T CB 0.394 69.271 68.868 0.015 0.000 0.962 291 T HN 0.555 nan 8.240 nan 0.000 0.448 292 I N 3.070 123.501 120.570 -0.233 0.000 2.556 292 I HA 0.107 4.277 4.170 0.000 0.000 0.284 292 I C 0.820 176.888 176.117 -0.082 0.000 1.114 292 I CA -0.188 60.918 61.300 -0.323 0.000 1.418 292 I CB 0.350 38.072 38.000 -0.462 0.000 1.394 292 I HN 0.644 nan 8.210 nan 0.000 0.552 293 D N 5.206 125.570 120.400 -0.060 0.000 2.468 293 D HA 0.059 4.699 4.640 0.000 0.000 0.218 293 D C 1.340 177.675 176.300 0.058 0.000 1.155 293 D CA -0.010 54.053 54.000 0.104 0.000 0.924 293 D CB 0.963 41.867 40.800 0.173 0.000 1.029 293 D HN 0.645 nan 8.370 nan 0.000 0.515 294 S N 2.183 117.932 115.700 0.082 0.000 2.359 294 S HA -0.282 4.188 4.470 0.000 0.000 0.222 294 S C 1.993 176.641 174.600 0.080 0.000 1.038 294 S CA 1.727 59.980 58.200 0.089 0.000 1.051 294 S CB -0.635 62.624 63.200 0.098 0.000 0.944 294 S HN 0.445 nan 8.310 nan 0.000 0.433 295 S N 1.753 117.503 115.700 0.083 0.000 2.493 295 S HA 0.073 4.543 4.470 0.000 0.000 0.243 295 S C 1.569 176.207 174.600 0.063 0.000 0.991 295 S CA 1.056 59.300 58.200 0.073 0.000 0.957 295 S CB -0.832 62.414 63.200 0.076 0.000 0.756 295 S HN 0.600 nan 8.310 nan 0.000 0.521 296 L N 0.807 122.065 121.223 0.057 0.000 2.640 296 L HA 0.182 4.522 4.340 0.000 0.000 0.230 296 L C 0.348 177.231 176.870 0.020 0.000 1.123 296 L CA -0.072 54.788 54.840 0.034 0.000 0.900 296 L CB -0.365 41.705 42.059 0.018 0.000 1.146 296 L HN 0.187 nan 8.230 nan 0.000 0.484 297 T N 2.506 117.081 114.554 0.035 0.000 2.853 297 T HA 0.318 4.668 4.350 0.000 0.000 0.298 297 T C 0.086 174.804 174.700 0.029 0.000 0.978 297 T CA 0.585 62.709 62.100 0.039 0.000 1.152 297 T CB 0.567 69.479 68.868 0.073 0.000 0.914 297 T HN 0.056 nan 8.240 nan 0.000 0.539 298 M N 2.581 122.192 119.600 0.018 0.000 2.619 298 M HA 0.621 5.101 4.480 0.000 0.000 0.297 298 M C -1.222 175.077 176.300 -0.002 0.000 1.229 298 M CA -1.132 54.176 55.300 0.013 0.000 0.860 298 M CB 2.667 35.275 32.600 0.013 0.000 1.741 298 M HN 0.188 nan 8.290 nan 0.000 0.462 299 V N 2.128 122.041 119.914 -0.001 0.000 2.524 299 V HA 0.439 4.559 4.120 0.000 0.000 0.297 299 V C -1.103 174.991 176.094 -0.000 0.000 1.035 299 V CA -0.483 61.807 62.300 -0.016 0.000 0.867 299 V CB 1.751 33.557 31.823 -0.028 0.000 1.004 299 V HN 0.861 nan 8.190 nan 0.000 0.426 300 M N 3.897 123.495 119.600 -0.004 0.000 2.088 300 M HA 0.690 5.171 4.480 0.000 0.000 0.346 300 M C 0.783 177.083 176.300 -0.001 0.000 1.111 300 M CA 0.900 56.200 55.300 0.001 0.000 1.017 300 M CB 1.005 33.606 32.600 0.001 0.000 1.568 300 M HN 1.060 nan 8.290 nan 0.000 0.445 301 G N 3.437 112.239 108.800 0.003 0.000 2.246 301 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 301 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 301 G C 0.303 175.205 174.900 0.002 0.000 1.055 301 G CA 0.515 45.617 45.100 0.003 0.000 0.851 301 G HN 0.954 nan 8.290 nan 0.000 0.500 302 D N -1.070 119.334 120.400 0.006 0.000 2.729 302 D HA -0.223 4.417 4.640 0.000 0.000 0.190 302 D C 1.323 177.611 176.300 -0.019 0.000 1.089 302 D CA 2.556 56.561 54.000 0.009 0.000 1.041 302 D CB -0.568 40.246 40.800 0.022 0.000 1.112 302 D HN 0.799 nan 8.370 nan 0.000 0.413 303 D N -0.839 119.549 120.400 -0.021 0.000 2.500 303 D HA 0.050 4.690 4.640 0.000 0.000 0.217 303 D C 0.428 176.707 176.300 -0.035 0.000 1.159 303 D CA -0.234 53.748 54.000 -0.031 0.000 0.828 303 D CB -0.145 40.650 40.800 -0.008 0.000 1.039 303 D HN 0.298 nan 8.370 nan 0.000 0.512 304 M N 2.330 121.912 119.600 -0.029 0.000 2.055 304 M HA 0.326 4.806 4.480 0.000 0.000 0.347 304 M C -1.597 174.686 176.300 -0.029 0.000 1.123 304 M CA -0.490 54.798 55.300 -0.020 0.000 1.035 304 M CB 1.378 33.973 32.600 -0.008 0.000 1.484 304 M HN -0.312 nan 8.290 nan 0.000 0.428 305 V N 5.260 125.155 119.914 -0.032 0.000 2.427 305 V HA 0.437 4.557 4.120 0.000 0.000 0.286 305 V C -0.223 175.884 176.094 0.021 0.000 1.034 305 V CA -0.666 61.616 62.300 -0.030 0.000 0.893 305 V CB 1.562 33.347 31.823 -0.063 0.000 0.982 305 V HN 0.724 nan 8.190 nan 0.000 0.452 306 K N 3.841 124.256 120.400 0.025 0.000 2.358 306 K HA 0.711 5.031 4.320 0.000 0.000 0.260 306 K C -1.645 174.986 176.600 0.050 0.000 0.956 306 K CA -0.408 55.901 56.287 0.037 0.000 0.834 306 K CB 1.846 34.355 32.500 0.014 0.000 1.102 306 K HN 0.524 nan 8.250 nan 0.000 0.431 307 V N 5.421 125.379 119.914 0.073 0.000 2.604 307 V HA 0.484 4.604 4.120 0.000 0.000 0.305 307 V C -0.475 175.546 176.094 -0.121 0.000 1.043 307 V CA -1.001 61.307 62.300 0.014 0.000 0.888 307 V CB 1.824 33.717 31.823 0.117 0.000 0.995 307 V HN 0.661 nan 8.190 nan 0.000 0.429 308 I N 3.721 124.153 120.570 -0.230 0.000 2.410 308 I HA 0.738 4.908 4.170 0.000 0.000 0.286 308 I C 0.154 175.982 176.117 -0.481 0.000 1.009 308 I CA -0.389 60.716 61.300 -0.325 0.000 1.111 308 I CB 1.421 39.254 38.000 -0.279 0.000 1.262 308 I HN 0.742 nan 8.210 nan 0.000 0.443 309 A N 6.536 129.027 122.820 -0.547 0.000 2.356 309 A HA 0.738 5.058 4.320 0.000 0.000 0.310 309 A C -1.578 175.767 177.584 -0.398 0.000 1.075 309 A CA -0.505 51.214 52.037 -0.529 0.000 0.746 309 A CB 0.815 19.399 19.000 -0.694 0.000 1.221 309 A HN 0.620 nan 8.150 nan 0.000 0.443 310 W N 1.049 122.146 121.300 -0.337 0.000 2.375 310 W HA 0.611 5.271 4.660 0.000 0.000 0.336 310 W C -0.365 176.114 176.519 -0.065 0.000 1.160 310 W CA 0.422 57.550 57.345 -0.362 0.000 1.266 310 W CB 1.003 29.779 29.460 -1.141 0.000 1.195 310 W HN 0.685 nan 8.180 nan 0.000 0.599 311 Y N -0.572 119.752 120.300 0.041 0.000 2.480 311 Y HA 0.254 4.804 4.550 0.000 0.000 0.329 311 Y C -1.117 174.833 175.900 0.084 0.000 1.127 311 Y CA -2.225 55.910 58.100 0.057 0.000 1.037 311 Y CB 0.626 39.112 38.460 0.043 0.000 1.320 311 Y HN 0.346 nan 8.280 nan 0.000 0.446 312 D N 4.136 124.649 120.400 0.187 0.000 2.435 312 D HA 0.029 4.669 4.640 0.000 0.000 0.230 312 D C 0.695 177.089 176.300 0.157 0.000 1.215 312 D CA 0.127 54.200 54.000 0.121 0.000 0.947 312 D CB 0.405 41.339 40.800 0.222 0.000 1.048 312 D HN 0.825 nan 8.370 nan 0.000 0.512 313 N N 3.044 121.737 118.700 -0.013 0.000 2.430 313 N HA -0.198 4.542 4.740 0.000 0.000 0.186 313 N C 0.814 176.429 175.510 0.174 0.000 1.032 313 N CA 0.986 54.102 53.050 0.110 0.000 0.893 313 N CB 0.171 38.623 38.487 -0.058 0.000 0.957 313 N HN 0.562 nan 8.380 nan 0.000 0.442 314 E N -0.340 119.958 120.200 0.163 0.000 2.083 314 E HA -0.006 4.345 4.350 0.000 0.000 0.193 314 E C 1.632 178.402 176.600 0.283 0.000 0.950 314 E CA -0.054 56.465 56.400 0.199 0.000 0.849 314 E CB -0.234 29.556 29.700 0.151 0.000 0.827 314 E HN 0.327 nan 8.360 nan 0.000 0.465 315 W N 1.692 123.041 121.300 0.083 0.000 2.409 315 W HA -0.049 4.611 4.660 0.000 0.000 0.299 315 W C 1.932 178.510 176.519 0.099 0.000 1.203 315 W CA 1.803 59.189 57.345 0.070 0.000 1.298 315 W CB -0.206 29.272 29.460 0.030 0.000 1.127 315 W HN 0.107 nan 8.180 nan 0.000 0.528 316 G N -0.403 108.580 108.800 0.305 0.000 2.418 316 G HA2 -0.387 3.573 3.960 0.000 0.000 0.217 316 G HA3 -0.387 3.573 3.960 0.000 0.000 0.217 316 G C 1.311 176.287 174.900 0.126 0.000 1.158 316 G CA 1.157 46.375 45.100 0.197 0.000 0.771 316 G HN 0.396 nan 8.290 nan 0.000 0.545 317 Y N 1.956 122.311 120.300 0.092 0.000 2.145 317 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 317 Y C 3.119 179.028 175.900 0.014 0.000 1.145 317 Y CA 1.862 60.005 58.100 0.072 0.000 1.148 317 Y CB -0.256 38.271 38.460 0.112 0.000 0.981 317 Y HN 0.219 nan 8.280 nan 0.000 0.507 318 S N 0.163 115.898 115.700 0.058 0.000 2.370 318 S HA -0.237 4.233 4.470 0.000 0.000 0.226 318 S C 1.845 176.314 174.600 -0.218 0.000 1.033 318 S CA 1.397 59.563 58.200 -0.056 0.000 1.011 318 S CB -0.311 62.850 63.200 -0.066 0.000 0.852 318 S HN 0.537 nan 8.310 nan 0.000 0.457 319 Q N 0.565 120.158 119.800 -0.345 0.000 2.135 319 Q HA -0.030 4.310 4.340 0.000 0.000 0.204 319 Q C 2.247 178.119 176.000 -0.213 0.000 0.981 319 Q CA 0.971 56.570 55.803 -0.339 0.000 0.856 319 Q CB -0.238 28.300 28.738 -0.332 0.000 0.902 319 Q HN 0.356 nan 8.270 nan 0.000 0.425 320 R N -0.063 120.306 120.500 -0.219 0.000 2.075 320 R HA -0.032 4.308 4.340 0.000 0.000 0.232 320 R C 2.353 178.513 176.300 -0.234 0.000 1.126 320 R CA 0.623 56.593 56.100 -0.217 0.000 0.963 320 R CB -1.006 29.140 30.300 -0.257 0.000 0.858 320 R HN 0.135 nan 8.270 nan 0.000 0.435 321 V N 0.830 120.565 119.914 -0.300 0.000 2.490 321 V HA -0.183 3.937 4.120 0.000 0.000 0.250 321 V C 2.520 178.631 176.094 0.028 0.000 1.061 321 V CA 1.377 63.572 62.300 -0.174 0.000 1.064 321 V CB -0.427 31.321 31.823 -0.125 0.000 0.670 321 V HN 0.014 nan 8.190 nan 0.000 0.461 322 V N 0.064 120.011 119.914 0.056 0.000 2.358 322 V HA -0.225 3.895 4.120 0.000 0.000 0.246 322 V C 2.283 178.359 176.094 -0.030 0.000 1.047 322 V CA 2.093 64.423 62.300 0.050 0.000 1.035 322 V CB -0.639 31.085 31.823 -0.165 0.000 0.658 322 V HN 0.562 nan 8.190 nan 0.000 0.452 323 D N -0.046 120.307 120.400 -0.078 0.000 2.097 323 D HA -0.155 4.485 4.640 0.000 0.000 0.195 323 D C 2.008 178.253 176.300 -0.092 0.000 0.989 323 D CA 1.162 55.114 54.000 -0.081 0.000 0.827 323 D CB -0.293 40.458 40.800 -0.082 0.000 0.966 323 D HN 0.317 nan 8.370 nan 0.000 0.456 324 L N 1.095 122.252 121.223 -0.110 0.000 2.046 324 L HA -0.095 4.245 4.340 0.000 0.000 0.208 324 L C 2.166 178.931 176.870 -0.174 0.000 1.077 324 L CA 1.654 56.398 54.840 -0.160 0.000 0.747 324 L CB -0.760 41.211 42.059 -0.147 0.000 0.896 324 L HN -0.035 nan 8.230 nan 0.000 0.432 325 A N -1.041 121.725 122.820 -0.090 0.000 1.933 325 A HA -0.215 4.105 4.320 0.000 0.000 0.218 325 A C 1.969 179.524 177.584 -0.050 0.000 1.175 325 A CA 1.804 53.810 52.037 -0.052 0.000 0.628 325 A CB -0.782 18.248 19.000 0.050 0.000 0.814 325 A HN 0.495 nan 8.150 nan 0.000 0.444 326 D N -0.073 120.296 120.400 -0.051 0.000 2.178 326 D HA -0.095 4.545 4.640 0.000 0.000 0.201 326 D C 1.727 177.998 176.300 -0.048 0.000 0.980 326 D CA 0.974 54.947 54.000 -0.046 0.000 0.842 326 D CB -0.254 40.515 40.800 -0.050 0.000 0.948 326 D HN 0.541 nan 8.370 nan 0.000 0.472 327 I N -0.070 120.442 120.570 -0.096 0.000 2.353 327 I HA -0.182 3.988 4.170 0.000 0.000 0.248 327 I C 2.191 178.262 176.117 -0.077 0.000 1.119 327 I CA 0.390 61.628 61.300 -0.105 0.000 1.417 327 I CB 0.002 37.883 38.000 -0.198 0.000 1.078 327 I HN -0.103 nan 8.210 nan 0.000 0.421 328 V N 1.130 120.951 119.914 -0.154 0.000 2.407 328 V HA -0.299 3.821 4.120 0.000 0.000 0.248 328 V C 2.681 178.963 176.094 0.312 0.000 1.055 328 V CA 2.043 64.368 62.300 0.042 0.000 1.049 328 V CB -0.977 30.873 31.823 0.044 0.000 0.662 328 V HN 0.491 nan 8.190 nan 0.000 0.455 329 A N 0.420 123.329 122.820 0.149 0.000 1.872 329 A HA -0.164 4.156 4.320 0.000 0.000 0.214 329 A C 2.055 179.721 177.584 0.137 0.000 1.187 329 A CA 1.704 53.808 52.037 0.112 0.000 0.614 329 A CB -0.570 18.421 19.000 -0.015 0.000 0.826 329 A HN 0.582 nan 8.150 nan 0.000 0.442 330 N N -0.455 118.297 118.700 0.087 0.000 2.309 330 N HA -0.095 4.645 4.740 0.000 0.000 0.182 330 N C 1.348 176.919 175.510 0.102 0.000 1.018 330 N CA 1.289 54.381 53.050 0.071 0.000 0.876 330 N CB -0.131 38.376 38.487 0.033 0.000 0.972 330 N HN 0.434 nan 8.380 nan 0.000 0.434 331 K N 0.034 120.529 120.400 0.159 0.000 2.374 331 K HA 0.038 4.358 4.320 0.000 0.000 0.196 331 K C 1.290 177.955 176.600 0.109 0.000 1.023 331 K CA -0.349 56.031 56.287 0.155 0.000 1.103 331 K CB 0.179 32.839 32.500 0.267 0.000 0.848 331 K HN 0.147 nan 8.250 nan 0.000 0.528 332 W N 1.305 122.572 121.300 -0.056 0.000 1.601 332 W HA -0.232 4.428 4.660 0.000 0.000 0.279 332 W C 0.092 176.291 176.519 -0.532 0.000 0.890 332 W CA 1.757 58.933 57.345 -0.281 0.000 0.945 332 W CB -0.523 28.854 29.460 -0.139 0.000 1.061 332 W HN 0.213 nan 8.180 nan 0.000 0.521 333 Q N -0.298 119.516 119.800 0.023 0.000 2.417 333 Q HA -0.149 4.191 4.340 0.000 0.000 0.362 333 Q C -0.853 174.938 176.000 -0.349 0.000 1.384 333 Q CA 0.814 56.574 55.803 -0.072 0.000 1.017 333 Q CB -1.234 27.455 28.738 -0.082 0.000 1.157 333 Q HN 0.380 nan 8.270 nan 0.000 0.313 334 A N 0.000 122.701 122.820 -0.198 0.000 2.254 334 A HA 0.000 4.320 4.320 0.000 0.000 0.244 334 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 334 A CB 0.000 19.048 19.000 0.079 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486