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 3ca8_1_A DATA FIRST_RESID 5 DATA SEQUENCE PFPTLSPATI DAINVIGQWL AQDDFSGEVP YQADCVILAG NAVMPTIDAA DATA SEQUENCE CKIARDQQIP LLISGGIGHS TTFLYSAIAQ HPHYNTIRTT GRAEATILAD DATA SEQUENCE IAHQFWHIPH EKIWIEDQST NCGENARFSI ALLNQAVERV HTAIVVQDPT DATA SEQUENCE MQRRTMATFR RMTGDNPDAP RWLSYPGFVP QLGNNADSVI FINQLQGLWP DATA SEQUENCE VERYLSLLTG ELPRLRDDSD GYGPRGRDFI VHVDFPAEVI HAWQTLKHDA DATA SEQUENCE VLIEAMESRS L 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.358 177.300 0.097 0.000 1.155 5 P CA 0.000 63.150 63.100 0.083 0.000 0.800 5 P CB 0.000 31.741 31.700 0.068 0.000 0.726 6 F N 3.726 123.687 119.950 0.019 0.000 2.578 6 F HA 0.264 4.791 4.527 -0.001 0.000 0.381 6 F C -1.684 174.118 175.800 0.004 0.000 1.069 6 F CA -0.525 57.483 58.000 0.013 0.000 1.231 6 F CB 0.562 39.570 39.000 0.013 0.000 1.086 6 F HN 0.078 nan 8.300 nan 0.000 0.564 7 P HA 0.016 nan 4.420 nan 0.000 0.269 7 P C -0.549 176.780 177.300 0.049 0.000 1.215 7 P CA -0.285 62.743 63.100 -0.120 0.000 0.780 7 P CB 0.388 31.947 31.700 -0.235 0.000 0.898 8 T N 0.716 115.296 114.554 0.044 0.000 2.937 8 T HA 0.250 4.600 4.350 -0.001 0.000 0.316 8 T C 0.097 174.832 174.700 0.059 0.000 1.079 8 T CA -0.082 62.055 62.100 0.062 0.000 1.131 8 T CB -0.256 68.633 68.868 0.034 0.000 1.000 8 T HN 0.217 nan 8.240 nan 0.000 0.549 9 L N 2.551 123.819 121.223 0.074 0.000 2.341 9 L HA 0.519 4.858 4.340 -0.001 0.000 0.267 9 L C 0.766 177.664 176.870 0.045 0.000 1.009 9 L CA -1.344 53.538 54.840 0.069 0.000 0.819 9 L CB 2.265 44.388 42.059 0.107 0.000 1.323 9 L HN 0.983 nan 8.230 nan 0.000 0.425 10 S N 0.577 116.300 115.700 0.038 0.000 2.568 10 S HA 0.160 4.629 4.470 -0.001 0.000 0.282 10 S C -1.920 172.699 174.600 0.032 0.000 1.338 10 S CA -0.800 57.418 58.200 0.030 0.000 1.045 10 S CB 0.860 64.076 63.200 0.026 0.000 0.873 10 S HN 0.429 nan 8.310 nan 0.000 0.516 11 P HA -0.163 nan 4.420 nan 0.000 0.217 11 P C 1.593 178.914 177.300 0.034 0.000 1.151 11 P CA 2.145 65.262 63.100 0.029 0.000 0.849 11 P CB -0.238 31.478 31.700 0.027 0.000 0.787 12 A N -1.308 121.533 122.820 0.034 0.000 1.902 12 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 12 A C 2.260 179.863 177.584 0.032 0.000 1.181 12 A CA 2.381 54.441 52.037 0.039 0.000 0.623 12 A CB -1.761 17.261 19.000 0.035 0.000 0.818 12 A HN 0.166 nan 8.150 nan 0.000 0.443 13 T N 0.283 114.856 114.554 0.031 0.000 2.812 13 T HA -0.046 4.304 4.350 -0.001 0.000 0.264 13 T C 1.813 176.535 174.700 0.036 0.000 1.042 13 T CA 1.163 63.283 62.100 0.033 0.000 1.140 13 T CB -0.242 68.652 68.868 0.044 0.000 0.870 13 T HN 0.272 nan 8.240 nan 0.000 0.445 14 I N 2.236 122.828 120.570 0.036 0.000 2.127 14 I HA -0.171 3.998 4.170 -0.001 0.000 0.241 14 I C 2.182 178.320 176.117 0.036 0.000 1.075 14 I CA 1.554 62.871 61.300 0.029 0.000 1.334 14 I CB -1.225 36.789 38.000 0.023 0.000 1.040 14 I HN 0.210 nan 8.210 nan 0.000 0.405 15 D N 1.028 121.453 120.400 0.041 0.000 2.116 15 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 15 D C 2.242 178.575 176.300 0.056 0.000 0.998 15 D CA 1.815 55.845 54.000 0.051 0.000 0.836 15 D CB -0.221 40.614 40.800 0.057 0.000 0.951 15 D HN 0.358 nan 8.370 nan 0.000 0.449 16 A N 0.622 123.471 122.820 0.047 0.000 1.877 16 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 16 A C 2.443 180.051 177.584 0.040 0.000 1.186 16 A CA 1.059 53.120 52.037 0.041 0.000 0.620 16 A CB -0.798 18.209 19.000 0.011 0.000 0.822 16 A HN 0.210 nan 8.150 nan 0.000 0.443 17 I N 0.196 120.788 120.570 0.036 0.000 2.163 17 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 17 I C 2.077 178.236 176.117 0.070 0.000 1.085 17 I CA 1.411 62.731 61.300 0.034 0.000 1.347 17 I CB -0.454 37.568 38.000 0.037 0.000 1.044 17 I HN 0.313 nan 8.210 nan 0.000 0.408 18 N N 0.333 119.078 118.700 0.076 0.000 2.244 18 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 18 N C 1.900 177.464 175.510 0.091 0.000 1.016 18 N CA 1.001 54.106 53.050 0.092 0.000 0.866 18 N CB -0.429 38.103 38.487 0.075 0.000 0.980 18 N HN 0.171 nan 8.380 nan 0.000 0.430 19 V N 1.506 121.467 119.914 0.077 0.000 2.295 19 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 19 V C 2.185 178.338 176.094 0.098 0.000 1.049 19 V CA 1.242 63.589 62.300 0.079 0.000 1.024 19 V CB -0.335 31.526 31.823 0.064 0.000 0.648 19 V HN 0.207 nan 8.190 nan 0.000 0.447 20 I N 0.411 121.026 120.570 0.075 0.000 2.353 20 I HA -0.098 4.072 4.170 -0.001 0.000 0.248 20 I C 2.580 178.763 176.117 0.110 0.000 1.119 20 I CA 1.458 62.812 61.300 0.090 0.000 1.417 20 I CB -0.880 37.117 38.000 -0.004 0.000 1.078 20 I HN 0.381 nan 8.210 nan 0.000 0.421 21 G N 0.048 108.901 108.800 0.087 0.000 2.446 21 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 21 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 21 G C 1.551 176.502 174.900 0.086 0.000 1.168 21 G CA 0.875 46.045 45.100 0.116 0.000 0.771 21 G HN 0.395 nan 8.290 nan 0.000 0.551 22 Q N -1.070 118.793 119.800 0.106 0.000 2.061 22 Q HA -0.197 4.143 4.340 -0.001 0.000 0.204 22 Q C 2.235 178.299 176.000 0.107 0.000 0.984 22 Q CA 1.760 57.617 55.803 0.089 0.000 0.846 22 Q CB -0.360 28.439 28.738 0.101 0.000 0.902 22 Q HN 0.589 nan 8.270 nan 0.000 0.421 23 W N 0.807 122.074 121.300 -0.056 0.000 2.363 23 W HA -0.159 4.500 4.660 -0.001 0.000 0.296 23 W C 1.536 177.985 176.519 -0.117 0.000 1.212 23 W CA 1.412 58.706 57.345 -0.085 0.000 1.260 23 W CB -0.247 29.148 29.460 -0.108 0.000 1.131 23 W HN 0.176 nan 8.180 nan 0.000 0.530 24 L N 0.058 121.196 121.223 -0.141 0.000 2.109 24 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 24 L C 2.611 179.308 176.870 -0.288 0.000 1.086 24 L CA 1.259 55.891 54.840 -0.346 0.000 0.760 24 L CB -1.197 40.728 42.059 -0.223 0.000 0.910 24 L HN 0.057 nan 8.230 nan 0.000 0.437 25 A N -1.079 121.631 122.820 -0.183 0.000 1.970 25 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 25 A C 1.207 178.694 177.584 -0.162 0.000 1.170 25 A CA 0.564 52.492 52.037 -0.182 0.000 0.645 25 A CB -0.097 18.797 19.000 -0.175 0.000 0.816 25 A HN 0.366 nan 8.150 nan 0.000 0.447 26 Q N 0.836 120.558 119.800 -0.131 0.000 2.398 26 Q HA 0.237 4.577 4.340 -0.001 0.000 0.251 26 Q C -1.507 174.440 176.000 -0.088 0.000 0.999 26 Q CA -0.580 55.180 55.803 -0.072 0.000 0.874 26 Q CB 1.096 29.828 28.738 -0.010 0.000 1.215 26 Q HN 0.352 nan 8.270 nan 0.000 0.470 27 D N 2.677 123.049 120.400 -0.046 0.000 2.342 27 D HA -0.048 4.592 4.640 -0.001 0.000 0.260 27 D C 0.550 176.883 176.300 0.056 0.000 1.278 27 D CA 0.184 54.176 54.000 -0.014 0.000 0.910 27 D CB 0.711 41.535 40.800 0.040 0.000 1.079 27 D HN 0.448 nan 8.370 nan 0.000 0.496 28 D N 3.592 124.029 120.400 0.061 0.000 2.117 28 D HA -0.215 4.425 4.640 -0.001 0.000 0.198 28 D C 1.788 178.166 176.300 0.129 0.000 0.982 28 D CA 0.434 54.492 54.000 0.096 0.000 0.828 28 D CB -0.350 40.517 40.800 0.112 0.000 0.967 28 D HN 0.451 nan 8.370 nan 0.000 0.464 29 F N 2.986 122.948 119.950 0.020 0.000 2.063 29 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 29 F C 2.504 178.322 175.800 0.029 0.000 1.109 29 F CA 2.433 60.453 58.000 0.034 0.000 1.212 29 F CB -0.284 38.742 39.000 0.043 0.000 0.973 29 F HN -0.016 nan 8.300 nan 0.000 0.480 30 S N -0.443 115.453 115.700 0.326 0.000 2.593 30 S HA 0.327 4.797 4.470 -0.001 0.000 0.217 30 S C 1.665 176.297 174.600 0.053 0.000 0.966 30 S CA 0.314 58.627 58.200 0.188 0.000 0.914 30 S CB -0.813 62.503 63.200 0.192 0.000 0.776 30 S HN 0.904 nan 8.310 nan 0.000 0.523 31 G N 3.173 112.003 108.800 0.051 0.000 2.646 31 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.324 31 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.324 31 G C 0.151 175.055 174.900 0.007 0.000 1.195 31 G CA 0.696 45.806 45.100 0.017 0.000 0.976 31 G HN 1.007 nan 8.290 nan 0.000 0.546 32 E N -0.786 119.398 120.200 -0.028 0.000 4.170 32 E HA 0.512 4.862 4.350 -0.001 0.000 0.215 32 E C -0.373 176.159 176.600 -0.114 0.000 1.119 32 E CA -0.626 55.742 56.400 -0.052 0.000 1.396 32 E CB 0.594 30.292 29.700 -0.004 0.000 1.182 32 E HN 0.450 nan 8.360 nan 0.000 0.438 33 V N 2.403 122.216 119.914 -0.169 0.000 2.572 33 V HA 0.166 4.286 4.120 -0.001 0.000 0.291 33 V C -1.780 174.115 176.094 -0.332 0.000 1.039 33 V CA -1.211 60.976 62.300 -0.188 0.000 1.055 33 V CB 0.466 32.202 31.823 -0.145 0.000 0.969 33 V HN 0.427 nan 8.190 nan 0.000 0.482 34 P HA 0.004 nan 4.420 nan 0.000 0.265 34 P C -0.766 176.377 177.300 -0.263 0.000 1.187 34 P CA 0.123 63.103 63.100 -0.200 0.000 0.766 34 P CB 0.106 31.759 31.700 -0.077 0.000 0.820 35 Y N 1.332 121.624 120.300 -0.013 0.000 2.830 35 Y HA 0.156 4.705 4.550 -0.001 0.000 0.371 35 Y C 0.764 176.621 175.900 -0.072 0.000 1.246 35 Y CA 0.383 58.452 58.100 -0.052 0.000 1.890 35 Y CB -0.653 37.738 38.460 -0.114 0.000 1.995 35 Y HN 0.246 nan 8.280 nan 0.000 0.430 36 Q N 1.415 121.229 119.800 0.023 0.000 2.348 36 Q HA 0.782 5.121 4.340 -0.001 0.000 0.265 36 Q C -0.635 175.362 176.000 -0.004 0.000 0.998 36 Q CA -0.604 55.200 55.803 0.002 0.000 0.831 36 Q CB 1.781 30.511 28.738 -0.012 0.000 1.251 36 Q HN 0.558 nan 8.270 nan 0.000 0.456 37 A N 1.787 124.602 122.820 -0.009 0.000 2.564 37 A HA 0.472 4.792 4.320 -0.001 0.000 0.288 37 A C -0.579 176.992 177.584 -0.023 0.000 1.164 37 A CA -0.673 51.356 52.037 -0.014 0.000 0.712 37 A CB 1.213 20.207 19.000 -0.009 0.000 1.303 37 A HN 0.665 nan 8.150 nan 0.000 0.418 38 D N -0.434 119.953 120.400 -0.021 0.000 2.354 38 D HA 0.179 4.819 4.640 -0.001 0.000 0.209 38 D C 0.565 176.828 176.300 -0.061 0.000 1.015 38 D CA 1.535 55.523 54.000 -0.020 0.000 0.867 38 D CB -0.081 40.724 40.800 0.009 0.000 0.933 38 D HN 0.792 nan 8.370 nan 0.000 0.520 39 C N -2.347 116.906 119.300 -0.078 0.000 3.259 39 C HA 0.721 5.180 4.460 -0.001 0.000 0.344 39 C C -1.087 173.839 174.990 -0.106 0.000 1.401 39 C CA -0.954 57.978 59.018 -0.144 0.000 1.219 39 C CB 1.303 28.934 27.740 -0.181 0.000 1.521 39 C HN -0.118 nan 8.230 nan 0.000 0.455 40 V N 1.520 121.349 119.914 -0.141 0.000 2.588 40 V HA 0.551 4.670 4.120 -0.001 0.000 0.304 40 V C -0.456 175.589 176.094 -0.082 0.000 1.042 40 V CA -0.257 61.978 62.300 -0.108 0.000 0.877 40 V CB 1.687 33.420 31.823 -0.150 0.000 0.996 40 V HN 0.780 nan 8.190 nan 0.000 0.425 41 I N 5.563 126.113 120.570 -0.034 0.000 2.330 41 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 41 I C -0.704 175.409 176.117 -0.008 0.000 1.001 41 I CA -0.647 60.657 61.300 0.007 0.000 1.193 41 I CB 1.650 39.676 38.000 0.044 0.000 1.345 41 I HN 0.390 nan 8.210 nan 0.000 0.461 42 L N 7.768 128.988 121.223 -0.005 0.000 2.259 42 L HA 0.611 4.951 4.340 -0.001 0.000 0.288 42 L C 0.286 177.168 176.870 0.020 0.000 1.051 42 L CA -0.147 54.686 54.840 -0.012 0.000 0.824 42 L CB 0.763 42.798 42.059 -0.041 0.000 1.206 42 L HN 0.652 nan 8.230 nan 0.000 0.429 43 A N 4.054 126.890 122.820 0.027 0.000 2.409 43 A HA 0.564 4.883 4.320 -0.001 0.000 0.262 43 A C 0.794 178.387 177.584 0.015 0.000 1.113 43 A CA 0.044 52.101 52.037 0.033 0.000 0.790 43 A CB -0.079 18.947 19.000 0.043 0.000 1.046 43 A HN 0.995 nan 8.150 nan 0.000 0.496 44 G N 1.922 110.729 108.800 0.011 0.000 2.178 44 G HA2 0.350 4.310 3.960 -0.001 0.000 0.244 44 G HA3 0.350 4.310 3.960 -0.001 0.000 0.244 44 G C 0.044 174.953 174.900 0.015 0.000 1.213 44 G CA 0.520 45.626 45.100 0.011 0.000 0.912 44 G HN 1.359 nan 8.290 nan 0.000 0.474 45 N N -0.604 118.109 118.700 0.022 0.000 3.179 45 N HA 0.578 5.317 4.740 -0.001 0.000 0.250 45 N C 0.089 175.620 175.510 0.036 0.000 1.507 45 N CA -0.264 52.806 53.050 0.034 0.000 0.883 45 N CB 0.858 39.365 38.487 0.035 0.000 1.435 45 N HN 0.441 nan 8.380 nan 0.000 0.532 46 A N -0.468 122.376 122.820 0.040 0.000 2.508 46 A HA 0.409 4.729 4.320 -0.001 0.000 0.257 46 A C -0.440 177.121 177.584 -0.039 0.000 1.226 46 A CA -0.157 51.904 52.037 0.039 0.000 0.947 46 A CB -0.090 18.981 19.000 0.118 0.000 1.079 46 A HN 0.334 nan 8.150 nan 0.000 0.531 47 V N 2.428 122.287 119.914 -0.091 0.000 2.353 47 V HA 0.074 4.193 4.120 -0.001 0.000 0.264 47 V C 1.280 177.312 176.094 -0.103 0.000 1.049 47 V CA -0.248 61.923 62.300 -0.215 0.000 0.896 47 V CB 0.678 32.338 31.823 -0.272 0.000 1.025 47 V HN 0.487 nan 8.190 nan 0.000 0.475 48 M N 5.358 124.908 119.600 -0.083 0.000 2.159 48 M HA -0.037 4.443 4.480 -0.001 0.000 0.263 48 M C -0.196 176.110 176.300 0.011 0.000 1.063 48 M CA 1.759 57.072 55.300 0.021 0.000 1.110 48 M CB -1.913 30.761 32.600 0.123 0.000 1.374 48 M HN 0.392 nan 8.290 nan 0.000 0.411 49 P HA -0.102 nan 4.420 nan 0.000 0.216 49 P C 1.523 178.832 177.300 0.014 0.000 1.150 49 P CA 1.451 64.489 63.100 -0.102 0.000 0.837 49 P CB -0.286 31.175 31.700 -0.398 0.000 0.786 50 T N -0.710 113.883 114.554 0.064 0.000 2.777 50 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 50 T C 1.776 176.481 174.700 0.008 0.000 1.040 50 T CA 0.991 63.141 62.100 0.082 0.000 1.141 50 T CB -0.796 68.121 68.868 0.082 0.000 0.868 50 T HN 0.058 nan 8.240 nan 0.000 0.444 51 I N 1.207 121.769 120.570 -0.013 0.000 2.226 51 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 51 I C 2.235 178.279 176.117 -0.122 0.000 1.100 51 I CA 1.162 62.428 61.300 -0.056 0.000 1.374 51 I CB -0.288 37.689 38.000 -0.038 0.000 1.057 51 I HN 0.111 nan 8.210 nan 0.000 0.413 52 D N 0.959 121.331 120.400 -0.046 0.000 2.178 52 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 52 D C 2.248 178.357 176.300 -0.318 0.000 0.974 52 D CA 1.353 55.281 54.000 -0.121 0.000 0.841 52 D CB -0.139 40.811 40.800 0.251 0.000 0.953 52 D HN 0.333 nan 8.370 nan 0.000 0.478 53 A N 1.039 123.788 122.820 -0.119 0.000 1.902 53 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 53 A C 2.315 179.782 177.584 -0.195 0.000 1.181 53 A CA 2.215 54.214 52.037 -0.064 0.000 0.623 53 A CB -0.698 18.386 19.000 0.141 0.000 0.818 53 A HN 0.239 nan 8.150 nan 0.000 0.443 54 A N -0.923 121.778 122.820 -0.200 0.000 1.877 54 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 54 A C 2.330 179.701 177.584 -0.354 0.000 1.186 54 A CA 1.712 53.613 52.037 -0.226 0.000 0.620 54 A CB -1.310 17.592 19.000 -0.164 0.000 0.822 54 A HN 0.613 nan 8.150 nan 0.000 0.443 55 C N -0.722 118.255 119.300 -0.538 0.000 2.429 55 C HA -0.053 4.406 4.460 -0.001 0.000 0.277 55 C C 2.704 177.232 174.990 -0.769 0.000 1.262 55 C CA 1.312 59.887 59.018 -0.739 0.000 1.733 55 C CB -0.999 25.977 27.740 -1.274 0.000 2.010 55 C HN 0.736 nan 8.230 nan 0.000 0.483 56 K N 0.881 120.717 120.400 -0.939 0.000 2.026 56 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 56 K C 1.853 178.297 176.600 -0.261 0.000 1.048 56 K CA 1.467 57.425 56.287 -0.548 0.000 0.929 56 K CB -0.256 32.020 32.500 -0.374 0.000 0.713 56 K HN 0.447 nan 8.250 nan 0.000 0.439 57 I N 1.131 121.526 120.570 -0.291 0.000 2.163 57 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 57 I C 2.498 178.503 176.117 -0.187 0.000 1.085 57 I CA 1.359 62.512 61.300 -0.244 0.000 1.347 57 I CB -0.382 37.427 38.000 -0.319 0.000 1.044 57 I HN 0.286 nan 8.210 nan 0.000 0.408 58 A N 0.455 123.152 122.820 -0.205 0.000 1.969 58 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 58 A C 2.451 179.970 177.584 -0.109 0.000 1.169 58 A CA 1.487 53.425 52.037 -0.166 0.000 0.635 58 A CB -0.566 18.322 19.000 -0.187 0.000 0.810 58 A HN 0.353 nan 8.150 nan 0.000 0.445 59 R N -0.313 120.131 120.500 -0.093 0.000 2.062 59 R HA -0.141 4.198 4.340 -0.001 0.000 0.231 59 R C 1.373 177.674 176.300 0.002 0.000 1.136 59 R CA 1.796 57.895 56.100 -0.003 0.000 0.948 59 R CB -0.357 29.998 30.300 0.092 0.000 0.845 59 R HN 0.395 nan 8.270 nan 0.000 0.430 60 D N 0.426 120.818 120.400 -0.013 0.000 2.144 60 D HA -0.147 4.493 4.640 -0.001 0.000 0.199 60 D C 1.607 177.894 176.300 -0.023 0.000 0.984 60 D CA 1.222 55.218 54.000 -0.007 0.000 0.834 60 D CB -0.063 40.728 40.800 -0.015 0.000 0.955 60 D HN 0.389 nan 8.370 nan 0.000 0.465 61 Q N -0.304 119.468 119.800 -0.048 0.000 2.360 61 Q HA 0.065 4.404 4.340 -0.001 0.000 0.202 61 Q C -0.237 175.740 176.000 -0.039 0.000 0.915 61 Q CA -0.074 55.703 55.803 -0.044 0.000 0.943 61 Q CB 0.290 28.991 28.738 -0.062 0.000 1.064 61 Q HN 0.284 nan 8.270 nan 0.000 0.511 62 Q N 0.656 120.434 119.800 -0.037 0.000 2.435 62 Q HA -0.200 4.139 4.340 -0.001 0.000 0.312 62 Q C -0.401 175.568 176.000 -0.051 0.000 1.333 62 Q CA 0.613 56.397 55.803 -0.033 0.000 0.883 62 Q CB -2.062 26.669 28.738 -0.012 0.000 1.170 62 Q HN 0.512 nan 8.270 nan 0.000 0.443 63 I N -4.703 115.816 120.570 -0.086 0.000 2.910 63 I HA 0.776 4.945 4.170 -0.001 0.000 0.310 63 I C -2.414 173.580 176.117 -0.206 0.000 1.043 63 I CA -3.442 57.785 61.300 -0.122 0.000 1.053 63 I CB 1.668 39.598 38.000 -0.116 0.000 1.242 63 I HN -0.278 nan 8.210 nan 0.000 0.452 64 P HA 0.179 nan 4.420 nan 0.000 0.268 64 P C -0.961 176.001 177.300 -0.563 0.000 1.205 64 P CA -0.117 62.611 63.100 -0.619 0.000 0.771 64 P CB 0.613 31.591 31.700 -1.202 0.000 0.858 65 L N 4.536 125.456 121.223 -0.506 0.000 2.298 65 L HA 0.481 4.820 4.340 -0.001 0.000 0.284 65 L C -1.187 175.517 176.870 -0.277 0.000 1.013 65 L CA -0.489 54.161 54.840 -0.317 0.000 0.824 65 L CB 0.629 42.566 42.059 -0.204 0.000 1.221 65 L HN 0.249 nan 8.230 nan 0.000 0.418 66 L N 6.586 127.716 121.223 -0.155 0.000 2.287 66 L HA 0.602 4.941 4.340 -0.001 0.000 0.287 66 L C -1.125 175.787 176.870 0.069 0.000 1.022 66 L CA -0.410 54.461 54.840 0.053 0.000 0.814 66 L CB 0.963 43.140 42.059 0.196 0.000 1.217 66 L HN 0.649 nan 8.230 nan 0.000 0.420 67 I N 4.306 124.933 120.570 0.095 0.000 2.362 67 I HA 0.269 4.438 4.170 -0.001 0.000 0.289 67 I C -0.188 175.986 176.117 0.095 0.000 0.994 67 I CA -0.229 61.112 61.300 0.068 0.000 1.158 67 I CB 1.836 39.864 38.000 0.046 0.000 1.315 67 I HN 0.506 nan 8.210 nan 0.000 0.451 68 S N 4.867 120.615 115.700 0.081 0.000 2.640 68 S HA 0.865 5.335 4.470 -0.001 0.000 0.320 68 S C -0.420 174.205 174.600 0.042 0.000 1.097 68 S CA -0.456 57.794 58.200 0.083 0.000 1.092 68 S CB 1.002 64.259 63.200 0.094 0.000 0.988 68 S HN 0.957 nan 8.310 nan 0.000 0.470 69 G N 2.497 111.323 108.800 0.043 0.000 2.093 69 G HA2 0.459 4.418 3.960 -0.001 0.000 0.298 69 G HA3 0.459 4.418 3.960 -0.001 0.000 0.298 69 G C -0.000 174.920 174.900 0.033 0.000 1.713 69 G CA -0.075 45.034 45.100 0.016 0.000 0.907 69 G HN 0.965 nan 8.290 nan 0.000 0.702 70 G N 0.604 109.412 108.800 0.015 0.000 2.766 70 G HA2 0.560 4.520 3.960 -0.001 0.000 0.206 70 G HA3 0.560 4.520 3.960 -0.001 0.000 0.206 70 G C -0.048 174.861 174.900 0.015 0.000 2.072 70 G CA -0.205 44.915 45.100 0.033 0.000 0.798 70 G HN 0.675 nan 8.290 nan 0.000 0.703 71 I N 1.407 121.971 120.570 -0.010 0.000 2.439 71 I HA 0.622 4.791 4.170 -0.001 0.000 0.285 71 I C 0.355 176.425 176.117 -0.078 0.000 1.021 71 I CA -0.200 61.081 61.300 -0.031 0.000 1.091 71 I CB 0.846 38.844 38.000 -0.004 0.000 1.242 71 I HN 0.581 nan 8.210 nan 0.000 0.439 72 G N 4.178 112.920 108.800 -0.098 0.000 2.677 72 G HA2 0.250 4.209 3.960 -0.001 0.000 0.283 72 G HA3 0.250 4.209 3.960 -0.001 0.000 0.283 72 G C 0.378 175.224 174.900 -0.091 0.000 1.221 72 G CA -0.327 44.669 45.100 -0.172 0.000 0.851 72 G HN 0.581 nan 8.290 nan 0.000 0.504 73 H N 0.038 119.115 119.070 0.013 0.000 2.421 73 H HA -0.047 4.509 4.556 -0.001 0.000 0.298 73 H C 2.588 177.999 175.328 0.139 0.000 1.087 73 H CA 1.785 57.871 56.048 0.064 0.000 1.330 73 H CB 0.356 30.149 29.762 0.052 0.000 1.388 73 H HN 0.325 nan 8.280 nan 0.000 0.526 74 S N -0.690 115.132 115.700 0.202 0.000 2.575 74 S HA -0.009 4.460 4.470 -0.001 0.000 0.215 74 S C 1.718 176.402 174.600 0.140 0.000 0.966 74 S CA 0.408 58.739 58.200 0.218 0.000 0.911 74 S CB 0.125 63.389 63.200 0.107 0.000 0.780 74 S HN 0.208 nan 8.310 nan 0.000 0.514 75 T N 3.354 117.895 114.554 -0.022 0.000 2.737 75 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 75 T C 2.311 176.651 174.700 -0.600 0.000 1.038 75 T CA 2.160 64.082 62.100 -0.297 0.000 1.144 75 T CB -0.968 67.707 68.868 -0.322 0.000 0.866 75 T HN 0.840 nan 8.240 nan 0.000 0.434 76 T N 0.416 114.702 114.554 -0.447 0.000 2.867 76 T HA -0.024 4.326 4.350 -0.001 0.000 0.268 76 T C 1.717 176.241 174.700 -0.293 0.000 1.057 76 T CA 0.749 62.574 62.100 -0.458 0.000 1.136 76 T CB -0.829 67.848 68.868 -0.318 0.000 0.874 76 T HN 0.290 nan 8.240 nan 0.000 0.466 77 F N 1.145 121.052 119.950 -0.071 0.000 2.134 77 F HA 0.109 4.635 4.527 -0.001 0.000 0.299 77 F C 2.226 178.038 175.800 0.020 0.000 1.097 77 F CA 0.675 58.680 58.000 0.009 0.000 1.264 77 F CB -0.811 38.214 39.000 0.043 0.000 1.001 77 F HN 0.135 nan 8.300 nan 0.000 0.479 78 L N -0.677 120.636 121.223 0.150 0.000 2.046 78 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 78 L C 2.180 179.177 176.870 0.212 0.000 1.077 78 L CA 1.824 56.743 54.840 0.133 0.000 0.747 78 L CB -1.139 40.971 42.059 0.085 0.000 0.896 78 L HN 0.069 nan 8.230 nan 0.000 0.432 79 Y N -0.181 120.153 120.300 0.056 0.000 2.128 79 Y HA -0.192 4.357 4.550 -0.001 0.000 0.284 79 Y C 2.912 178.832 175.900 0.034 0.000 1.154 79 Y CA 1.143 59.263 58.100 0.032 0.000 1.149 79 Y CB -1.535 36.931 38.460 0.011 0.000 0.976 79 Y HN 0.223 nan 8.280 nan 0.000 0.505 80 S N -0.185 115.630 115.700 0.191 0.000 2.382 80 S HA -0.166 4.303 4.470 -0.001 0.000 0.228 80 S C 2.292 176.965 174.600 0.123 0.000 1.027 80 S CA 1.023 59.295 58.200 0.121 0.000 0.991 80 S CB -0.535 62.710 63.200 0.075 0.000 0.823 80 S HN 0.501 nan 8.310 nan 0.000 0.469 81 A N 1.304 124.209 122.820 0.141 0.000 1.968 81 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 81 A C 1.971 179.638 177.584 0.139 0.000 1.169 81 A CA 0.760 52.871 52.037 0.124 0.000 0.638 81 A CB -0.406 18.660 19.000 0.109 0.000 0.812 81 A HN 0.403 nan 8.150 nan 0.000 0.446 82 I N -0.055 120.600 120.570 0.143 0.000 2.202 82 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 82 I C 2.933 179.130 176.117 0.134 0.000 1.091 82 I CA 1.485 62.869 61.300 0.141 0.000 1.368 82 I CB -1.413 36.655 38.000 0.113 0.000 1.058 82 I HN 0.361 nan 8.210 nan 0.000 0.410 83 A N 1.044 123.927 122.820 0.105 0.000 1.972 83 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 83 A C 2.110 179.729 177.584 0.058 0.000 1.169 83 A CA 1.701 53.782 52.037 0.073 0.000 0.635 83 A CB -0.711 18.326 19.000 0.061 0.000 0.810 83 A HN 0.709 nan 8.150 nan 0.000 0.446 84 Q N -1.399 118.439 119.800 0.062 0.000 2.360 84 Q HA 0.055 4.394 4.340 -0.001 0.000 0.202 84 Q C 0.517 176.513 176.000 -0.008 0.000 0.915 84 Q CA -0.155 55.661 55.803 0.022 0.000 0.943 84 Q CB -0.194 28.556 28.738 0.020 0.000 1.064 84 Q HN 0.704 nan 8.270 nan 0.000 0.511 85 H N 2.410 121.438 119.070 -0.070 0.000 2.580 85 H HA 0.121 4.677 4.556 -0.001 0.000 0.322 85 H C -1.675 173.517 175.328 -0.227 0.000 1.082 85 H CA -1.838 54.115 56.048 -0.158 0.000 1.383 85 H CB 1.760 31.429 29.762 -0.154 0.000 1.450 85 H HN 0.056 nan 8.280 nan 0.000 0.505 86 P HA -0.126 nan 4.420 nan 0.000 0.225 86 P C 0.601 177.572 177.300 -0.549 0.000 1.148 86 P CA 1.301 64.082 63.100 -0.532 0.000 0.779 86 P CB 0.538 31.830 31.700 -0.679 0.000 0.780 87 H N -2.752 116.285 119.070 -0.054 0.000 2.695 87 H HA 0.145 4.700 4.556 -0.001 0.000 0.267 87 H C 1.253 176.559 175.328 -0.037 0.000 0.973 87 H CA 0.469 56.503 56.048 -0.024 0.000 1.223 87 H CB -0.150 29.516 29.762 -0.161 0.000 1.442 87 H HN 0.131 nan 8.280 nan 0.000 0.478 88 Y N 2.603 122.889 120.300 -0.025 0.000 2.490 88 Y HA 0.009 4.558 4.550 -0.001 0.000 0.281 88 Y C 2.003 177.871 175.900 -0.052 0.000 1.174 88 Y CA -0.388 57.500 58.100 -0.353 0.000 1.295 88 Y CB -0.623 37.471 38.460 -0.610 0.000 1.062 88 Y HN 0.386 nan 8.280 nan 0.000 0.522 89 N N 0.178 118.974 118.700 0.160 0.000 2.348 89 N HA -0.180 4.560 4.740 -0.001 0.000 0.185 89 N C 1.299 176.885 175.510 0.126 0.000 1.019 89 N CA 1.717 54.839 53.050 0.119 0.000 0.880 89 N CB -0.653 37.878 38.487 0.073 0.000 0.965 89 N HN 0.390 nan 8.380 nan 0.000 0.437 90 T N -1.217 113.451 114.554 0.189 0.000 3.113 90 T HA 0.160 4.509 4.350 -0.001 0.000 0.263 90 T C 1.136 175.934 174.700 0.164 0.000 1.143 90 T CA 0.056 62.266 62.100 0.183 0.000 1.090 90 T CB -0.304 68.717 68.868 0.255 0.000 0.922 90 T HN 0.162 nan 8.240 nan 0.000 0.521 91 I N 2.186 122.854 120.570 0.163 0.000 2.371 91 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 91 I C 0.563 176.712 176.117 0.054 0.000 1.028 91 I CA -0.936 60.436 61.300 0.121 0.000 1.345 91 I CB 0.928 38.993 38.000 0.107 0.000 1.407 91 I HN -0.019 nan 8.210 nan 0.000 0.501 92 R N 3.762 124.279 120.500 0.028 0.000 2.590 92 R HA 0.135 4.474 4.340 -0.001 0.000 0.274 92 R C 0.922 177.173 176.300 -0.081 0.000 1.061 92 R CA 0.218 56.303 56.100 -0.025 0.000 1.081 92 R CB 0.711 30.998 30.300 -0.021 0.000 0.984 92 R HN 0.778 nan 8.270 nan 0.000 0.448 93 T N -2.273 112.164 114.554 -0.194 0.000 3.311 93 T HA 0.023 4.373 4.350 -0.001 0.000 0.239 93 T C 0.705 174.890 174.700 -0.858 0.000 0.976 93 T CA -0.196 61.640 62.100 -0.440 0.000 1.283 93 T CB -0.179 68.439 68.868 -0.416 0.000 1.113 93 T HN 0.422 nan 8.240 nan 0.000 0.392 94 T N 2.034 116.109 114.554 -0.799 0.000 2.891 94 T HA 0.388 4.738 4.350 -0.001 0.000 0.296 94 T C 1.527 176.038 174.700 -0.316 0.000 1.025 94 T CA 1.176 62.866 62.100 -0.684 0.000 1.149 94 T CB -0.039 68.666 68.868 -0.271 0.000 1.007 94 T HN 1.138 nan 8.240 nan 0.000 0.528 95 G N 3.231 111.975 108.800 -0.093 0.000 2.205 95 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.261 95 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.261 95 G C 0.215 175.152 174.900 0.061 0.000 0.980 95 G CA 0.088 45.206 45.100 0.031 0.000 0.632 95 G HN 0.744 nan 8.290 nan 0.000 0.533 96 R N 0.590 121.120 120.500 0.050 0.000 2.536 96 R HA 0.718 5.058 4.340 -0.001 0.000 0.279 96 R C 0.730 177.145 176.300 0.191 0.000 1.001 96 R CA -0.138 56.014 56.100 0.088 0.000 1.027 96 R CB 1.132 31.455 30.300 0.038 0.000 1.096 96 R HN 0.495 nan 8.270 nan 0.000 0.502 97 A N 1.553 124.452 122.820 0.131 0.000 2.466 97 A HA 0.012 4.332 4.320 -0.001 0.000 0.238 97 A C 0.852 178.519 177.584 0.138 0.000 1.074 97 A CA -0.153 51.958 52.037 0.122 0.000 0.774 97 A CB 0.182 19.232 19.000 0.084 0.000 1.015 97 A HN 0.951 nan 8.150 nan 0.000 0.498 98 E N 1.285 121.550 120.200 0.108 0.000 2.065 98 E HA -0.275 4.074 4.350 -0.001 0.000 0.201 98 E C 2.162 178.808 176.600 0.076 0.000 1.016 98 E CA 1.780 58.234 56.400 0.090 0.000 0.818 98 E CB -0.244 29.482 29.700 0.043 0.000 0.749 98 E HN 0.812 nan 8.360 nan 0.000 0.453 99 A N 0.611 123.471 122.820 0.067 0.000 2.015 99 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 99 A C 2.292 179.915 177.584 0.065 0.000 1.163 99 A CA 1.593 53.667 52.037 0.062 0.000 0.646 99 A CB -0.583 18.460 19.000 0.072 0.000 0.806 99 A HN 0.190 nan 8.150 nan 0.000 0.448 100 T N 0.302 114.899 114.554 0.071 0.000 2.777 100 T HA -0.063 4.287 4.350 -0.001 0.000 0.266 100 T C 1.775 176.514 174.700 0.065 0.000 1.040 100 T CA 1.467 63.608 62.100 0.067 0.000 1.141 100 T CB -0.342 68.564 68.868 0.062 0.000 0.868 100 T HN 0.437 nan 8.240 nan 0.000 0.444 101 I N 0.655 121.267 120.570 0.069 0.000 2.202 101 I HA -0.084 4.086 4.170 -0.001 0.000 0.242 101 I C 2.217 178.345 176.117 0.019 0.000 1.091 101 I CA 1.125 62.459 61.300 0.056 0.000 1.368 101 I CB -0.323 37.733 38.000 0.094 0.000 1.058 101 I HN 0.175 nan 8.210 nan 0.000 0.410 102 L N 0.409 121.641 121.223 0.014 0.000 2.141 102 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 102 L C 2.778 179.641 176.870 -0.012 0.000 1.094 102 L CA 1.054 55.878 54.840 -0.027 0.000 0.763 102 L CB -0.680 41.370 42.059 -0.015 0.000 0.908 102 L HN 0.233 nan 8.230 nan 0.000 0.437 103 A N -0.286 122.555 122.820 0.034 0.000 1.969 103 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 103 A C 1.871 179.518 177.584 0.105 0.000 1.169 103 A CA 1.710 53.789 52.037 0.071 0.000 0.635 103 A CB -0.363 18.693 19.000 0.093 0.000 0.810 103 A HN 0.321 nan 8.150 nan 0.000 0.445 104 D N 0.063 120.519 120.400 0.093 0.000 2.144 104 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 104 D C 1.825 178.213 176.300 0.146 0.000 0.978 104 D CA 0.989 55.070 54.000 0.136 0.000 0.833 104 D CB -0.282 40.591 40.800 0.122 0.000 0.961 104 D HN 0.525 nan 8.370 nan 0.000 0.470 105 I N 1.174 121.747 120.570 0.005 0.000 2.179 105 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 105 I C 2.484 178.691 176.117 0.151 0.000 1.088 105 I CA 1.086 62.334 61.300 -0.087 0.000 1.357 105 I CB -0.211 37.502 38.000 -0.477 0.000 1.051 105 I HN -0.077 nan 8.210 nan 0.000 0.409 106 A N 0.012 122.884 122.820 0.087 0.000 1.883 106 A HA -0.313 4.006 4.320 -0.001 0.000 0.217 106 A C 2.209 179.882 177.584 0.149 0.000 1.186 106 A CA 2.416 54.514 52.037 0.103 0.000 0.624 106 A CB -0.892 18.125 19.000 0.029 0.000 0.822 106 A HN 0.558 nan 8.150 nan 0.000 0.444 107 H N -1.053 118.033 119.070 0.027 0.000 2.370 107 H HA 0.108 4.663 4.556 -0.001 0.000 0.304 107 H C 2.162 177.451 175.328 -0.064 0.000 1.055 107 H CA 1.682 57.701 56.048 -0.047 0.000 1.373 107 H CB -0.114 29.568 29.762 -0.133 0.000 1.423 107 H HN 0.519 nan 8.280 nan 0.000 0.533 108 Q N -1.086 118.666 119.800 -0.079 0.000 2.123 108 Q HA -0.061 4.279 4.340 -0.001 0.000 0.199 108 Q C 1.295 176.921 176.000 -0.623 0.000 0.966 108 Q CA 1.523 57.143 55.803 -0.306 0.000 0.845 108 Q CB 0.186 28.808 28.738 -0.194 0.000 0.907 108 Q HN 0.446 nan 8.270 nan 0.000 0.439 109 F N -3.090 116.676 119.950 -0.307 0.000 2.602 109 F HA 0.076 4.602 4.527 -0.001 0.000 0.284 109 F C 1.099 176.458 175.800 -0.735 0.000 1.111 109 F CA -0.004 57.735 58.000 -0.435 0.000 1.405 109 F CB 0.198 39.123 39.000 -0.125 0.000 1.121 109 F HN 0.026 nan 8.300 nan 0.000 0.603 110 W N -0.909 120.224 121.300 -0.278 0.000 3.278 110 W HA 0.190 4.849 4.660 -0.001 0.000 0.308 110 W C 0.312 176.705 176.519 -0.210 0.000 1.253 110 W CA 0.211 57.424 57.345 -0.221 0.000 1.759 110 W CB -0.221 29.190 29.460 -0.081 0.000 1.093 110 W HN 0.051 nan 8.180 nan 0.000 0.648 111 H N -1.198 117.879 119.070 0.012 0.000 2.899 111 H HA -0.174 4.382 4.556 -0.001 0.000 0.282 111 H C 0.124 175.426 175.328 -0.044 0.000 1.198 111 H CA 0.949 56.922 56.048 -0.125 0.000 1.140 111 H CB -2.278 27.420 29.762 -0.107 0.000 1.317 111 H HN 0.168 nan 8.280 nan 0.000 0.375 112 I N 2.680 123.309 120.570 0.099 0.000 2.533 112 I HA 0.055 4.224 4.170 -0.001 0.000 0.284 112 I C -1.535 174.668 176.117 0.144 0.000 1.109 112 I CA -1.341 60.019 61.300 0.099 0.000 1.412 112 I CB 0.573 38.614 38.000 0.069 0.000 1.396 112 I HN -0.156 nan 8.210 nan 0.000 0.543 113 P HA -0.022 nan 4.420 nan 0.000 0.269 113 P C 0.553 177.907 177.300 0.091 0.000 1.209 113 P CA 0.003 63.175 63.100 0.121 0.000 0.776 113 P CB 0.367 32.123 31.700 0.093 0.000 0.876 114 H N 2.292 121.406 119.070 0.074 0.000 2.357 114 H HA -0.196 4.360 4.556 -0.001 0.000 0.296 114 H C 1.601 176.962 175.328 0.056 0.000 1.108 114 H CA 2.068 58.100 56.048 -0.025 0.000 1.273 114 H CB -0.335 29.360 29.762 -0.111 0.000 1.367 114 H HN 0.624 nan 8.280 nan 0.000 0.498 115 E N 0.768 121.087 120.200 0.199 0.000 2.409 115 E HA -0.107 4.242 4.350 -0.001 0.000 0.198 115 E C 1.132 177.847 176.600 0.192 0.000 1.024 115 E CA 0.728 57.237 56.400 0.182 0.000 0.861 115 E CB 0.033 29.816 29.700 0.139 0.000 0.788 115 E HN 0.263 nan 8.360 nan 0.000 0.521 116 K N 0.578 121.047 120.400 0.115 0.000 2.373 116 K HA 0.306 4.626 4.320 -0.001 0.000 0.202 116 K C 0.048 176.579 176.600 -0.115 0.000 1.025 116 K CA -0.059 56.224 56.287 -0.007 0.000 1.115 116 K CB 0.874 33.357 32.500 -0.028 0.000 0.858 116 K HN 0.175 nan 8.250 nan 0.000 0.525 117 I N 1.427 122.020 120.570 0.038 0.000 2.362 117 I HA 0.242 4.411 4.170 -0.001 0.000 0.289 117 I C -0.896 175.368 176.117 0.245 0.000 0.994 117 I CA -0.848 60.476 61.300 0.041 0.000 1.158 117 I CB 1.069 39.128 38.000 0.099 0.000 1.315 117 I HN -0.147 nan 8.210 nan 0.000 0.451 118 W N 7.369 128.694 121.300 0.042 0.000 2.475 118 W HA 0.550 5.209 4.660 -0.001 0.000 0.317 118 W C -0.462 176.082 176.519 0.041 0.000 1.046 118 W CA -1.191 56.177 57.345 0.038 0.000 1.215 118 W CB 0.859 30.342 29.460 0.038 0.000 1.335 118 W HN 0.198 nan 8.180 nan 0.000 0.471 119 I N 3.229 123.945 120.570 0.243 0.000 2.330 119 I HA 0.134 4.303 4.170 -0.001 0.000 0.289 119 I C 0.329 176.526 176.117 0.133 0.000 1.001 119 I CA -0.579 60.814 61.300 0.155 0.000 1.193 119 I CB 1.486 39.552 38.000 0.110 0.000 1.345 119 I HN 0.205 nan 8.210 nan 0.000 0.461 120 E N 7.254 127.537 120.200 0.139 0.000 2.101 120 E HA 0.136 4.486 4.350 -0.001 0.000 0.260 120 E C -0.925 175.753 176.600 0.130 0.000 0.897 120 E CA -0.327 56.157 56.400 0.142 0.000 0.744 120 E CB 0.981 30.790 29.700 0.182 0.000 1.140 120 E HN 0.603 nan 8.360 nan 0.000 0.419 121 D N 3.102 123.569 120.400 0.111 0.000 2.670 121 D HA 0.060 4.700 4.640 -0.001 0.000 0.255 121 D C 0.382 176.743 176.300 0.102 0.000 1.286 121 D CA -0.108 53.948 54.000 0.094 0.000 0.830 121 D CB 0.602 41.445 40.800 0.073 0.000 1.065 121 D HN 0.191 nan 8.370 nan 0.000 0.486 122 Q N -0.196 119.702 119.800 0.163 0.000 2.210 122 Q HA 0.109 4.449 4.340 -0.001 0.000 0.252 122 Q C 0.329 176.470 176.000 0.234 0.000 0.811 122 Q CA 0.166 56.086 55.803 0.194 0.000 0.953 122 Q CB 0.966 29.827 28.738 0.205 0.000 1.136 122 Q HN 0.332 nan 8.270 nan 0.000 0.491 123 S N 1.160 116.954 115.700 0.156 0.000 2.560 123 S HA 0.136 4.605 4.470 -0.001 0.000 0.284 123 S C 1.033 175.532 174.600 -0.168 0.000 1.327 123 S CA 0.506 58.571 58.200 -0.225 0.000 1.055 123 S CB 0.904 63.869 63.200 -0.393 0.000 0.868 123 S HN 0.283 nan 8.310 nan 0.000 0.506 124 T N -2.025 112.388 114.554 -0.236 0.000 3.040 124 T HA 0.318 4.668 4.350 -0.001 0.000 0.266 124 T C -0.088 174.473 174.700 -0.231 0.000 1.005 124 T CA -0.111 61.878 62.100 -0.186 0.000 0.906 124 T CB -0.837 67.941 68.868 -0.150 0.000 1.082 124 T HN 0.938 nan 8.240 nan 0.000 0.531 125 N N -1.755 116.790 118.700 -0.258 0.000 3.355 125 N HA 0.252 4.991 4.740 -0.001 0.000 0.238 125 N C 0.330 175.689 175.510 -0.251 0.000 1.466 125 N CA -0.449 52.466 53.050 -0.226 0.000 0.882 125 N CB 0.432 38.779 38.487 -0.233 0.000 1.406 125 N HN -0.077 nan 8.380 nan 0.000 0.500 126 C N -0.470 118.716 119.300 -0.189 0.000 2.413 126 C HA 0.030 4.489 4.460 -0.001 0.000 0.276 126 C C 2.677 177.472 174.990 -0.324 0.000 1.248 126 C CA 1.737 60.633 59.018 -0.203 0.000 1.742 126 C CB -1.748 25.923 27.740 -0.115 0.000 2.017 126 C HN 0.888 nan 8.230 nan 0.000 0.481 127 G N -0.252 108.323 108.800 -0.375 0.000 2.442 127 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 127 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 127 G C 1.552 176.155 174.900 -0.495 0.000 1.141 127 G CA 0.779 45.607 45.100 -0.454 0.000 0.763 127 G HN 0.708 nan 8.290 nan 0.000 0.554 128 E N 0.386 120.247 120.200 -0.565 0.000 2.170 128 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 128 E C 2.378 178.480 176.600 -0.829 0.000 0.981 128 E CA 0.254 56.119 56.400 -0.892 0.000 0.830 128 E CB -0.017 29.025 29.700 -1.097 0.000 0.775 128 E HN 0.246 nan 8.360 nan 0.000 0.470 129 N N 1.426 119.821 118.700 -0.508 0.000 2.036 129 N HA -0.191 4.549 4.740 -0.001 0.000 0.195 129 N C 1.753 177.074 175.510 -0.316 0.000 1.037 129 N CA 1.621 54.492 53.050 -0.299 0.000 0.855 129 N CB -0.428 37.948 38.487 -0.186 0.000 1.033 129 N HN 0.137 nan 8.380 nan 0.000 0.423 130 A N 0.885 123.359 122.820 -0.576 0.000 1.872 130 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 130 A C 2.301 179.553 177.584 -0.554 0.000 1.187 130 A CA 1.530 52.937 52.037 -1.049 0.000 0.614 130 A CB -0.435 17.610 19.000 -1.591 0.000 0.826 130 A HN 0.203 nan 8.150 nan 0.000 0.442 131 R N -0.831 119.450 120.500 -0.365 0.000 2.081 131 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 131 R C 1.550 177.944 176.300 0.157 0.000 1.131 131 R CA 1.828 57.870 56.100 -0.097 0.000 0.960 131 R CB -0.794 29.481 30.300 -0.042 0.000 0.856 131 R HN 0.419 nan 8.270 nan 0.000 0.436 132 F N 0.117 120.007 119.950 -0.099 0.000 2.293 132 F HA 0.107 4.634 4.527 -0.001 0.000 0.297 132 F C 2.393 178.203 175.800 0.018 0.000 1.089 132 F CA 0.875 58.853 58.000 -0.037 0.000 1.377 132 F CB -0.891 38.086 39.000 -0.038 0.000 1.051 132 F HN 0.006 nan 8.300 nan 0.000 0.511 133 S N 0.501 116.332 115.700 0.219 0.000 2.368 133 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 133 S C 2.246 177.023 174.600 0.296 0.000 1.029 133 S CA 0.944 59.300 58.200 0.260 0.000 0.988 133 S CB -0.431 62.965 63.200 0.327 0.000 0.838 133 S HN 0.263 nan 8.310 nan 0.000 0.462 134 I N 1.765 122.494 120.570 0.265 0.000 2.226 134 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 134 I C 2.672 178.904 176.117 0.192 0.000 1.100 134 I CA 1.049 62.528 61.300 0.297 0.000 1.374 134 I CB -0.461 37.687 38.000 0.247 0.000 1.057 134 I HN 0.261 nan 8.210 nan 0.000 0.413 135 A N 0.652 123.555 122.820 0.138 0.000 1.883 135 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 135 A C 2.248 179.860 177.584 0.046 0.000 1.186 135 A CA 1.770 53.848 52.037 0.069 0.000 0.624 135 A CB -0.838 18.176 19.000 0.025 0.000 0.822 135 A HN 0.394 nan 8.150 nan 0.000 0.444 136 L N -0.299 120.967 121.223 0.072 0.000 2.056 136 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 136 L C 2.218 179.099 176.870 0.017 0.000 1.078 136 L CA 1.544 56.397 54.840 0.022 0.000 0.749 136 L CB -0.554 41.550 42.059 0.075 0.000 0.901 136 L HN 0.389 nan 8.230 nan 0.000 0.433 137 L N -0.248 121.059 121.223 0.139 0.000 2.127 137 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 137 L C 2.088 178.993 176.870 0.059 0.000 1.089 137 L CA 1.440 56.375 54.840 0.159 0.000 0.757 137 L CB -0.635 41.577 42.059 0.254 0.000 0.899 137 L HN 0.404 nan 8.230 nan 0.000 0.434 138 N N -0.339 118.391 118.700 0.049 0.000 2.494 138 N HA -0.127 4.612 4.740 -0.001 0.000 0.182 138 N C 1.600 177.095 175.510 -0.024 0.000 1.076 138 N CA 0.653 53.714 53.050 0.017 0.000 0.908 138 N CB 0.173 38.681 38.487 0.036 0.000 0.967 138 N HN 0.324 nan 8.380 nan 0.000 0.449 139 Q N -0.406 119.361 119.800 -0.054 0.000 2.403 139 Q HA 0.259 4.598 4.340 -0.001 0.000 0.203 139 Q C -0.166 175.759 176.000 -0.125 0.000 0.932 139 Q CA -0.237 55.510 55.803 -0.093 0.000 0.945 139 Q CB 0.334 28.997 28.738 -0.126 0.000 1.045 139 Q HN 0.306 nan 8.270 nan 0.000 0.511 140 A N 0.947 123.700 122.820 -0.112 0.000 2.545 140 A HA 0.104 4.424 4.320 -0.001 0.000 0.253 140 A C 1.537 179.074 177.584 -0.078 0.000 1.074 140 A CA -0.034 51.934 52.037 -0.116 0.000 0.760 140 A CB -0.005 18.978 19.000 -0.027 0.000 1.005 140 A HN 0.235 nan 8.150 nan 0.000 0.506 141 V N 0.795 120.656 119.914 -0.089 0.000 2.277 141 V HA -0.186 3.934 4.120 -0.001 0.000 0.239 141 V C 1.040 177.138 176.094 0.006 0.000 1.006 141 V CA 1.745 64.025 62.300 -0.034 0.000 1.018 141 V CB -1.072 30.740 31.823 -0.018 0.000 0.665 141 V HN 0.788 nan 8.190 nan 0.000 0.488 142 E N 1.164 121.393 120.200 0.049 0.000 2.180 142 E HA 0.240 4.589 4.350 -0.001 0.000 0.283 142 E C 0.179 176.806 176.600 0.046 0.000 1.061 142 E CA -0.205 56.231 56.400 0.060 0.000 0.861 142 E CB 0.341 30.095 29.700 0.090 0.000 1.056 142 E HN 0.337 nan 8.360 nan 0.000 0.407 143 R N 2.948 123.445 120.500 -0.004 0.000 2.522 143 R HA 0.068 4.408 4.340 -0.001 0.000 0.284 143 R C -0.687 175.498 176.300 -0.191 0.000 1.032 143 R CA -0.072 55.964 56.100 -0.107 0.000 1.049 143 R CB 0.389 30.596 30.300 -0.154 0.000 0.956 143 R HN 0.198 nan 8.270 nan 0.000 0.422 144 V N 5.890 125.688 119.914 -0.194 0.000 2.406 144 V HA 0.089 4.208 4.120 -0.001 0.000 0.272 144 V C 0.634 176.506 176.094 -0.370 0.000 1.043 144 V CA -0.137 62.060 62.300 -0.172 0.000 0.915 144 V CB 1.157 32.967 31.823 -0.021 0.000 0.988 144 V HN 0.846 nan 8.190 nan 0.000 0.466 145 H N 1.668 120.692 119.070 -0.077 0.000 2.516 145 H HA 0.151 4.706 4.556 -0.001 0.000 0.284 145 H C 0.936 176.147 175.328 -0.194 0.000 0.999 145 H CA 0.912 56.887 56.048 -0.122 0.000 1.303 145 H CB 0.687 30.401 29.762 -0.079 0.000 1.452 145 H HN 0.705 nan 8.280 nan 0.000 0.530 146 T N -1.063 113.450 114.554 -0.069 0.000 2.916 146 T HA 0.805 5.155 4.350 -0.001 0.000 0.298 146 T C -0.772 173.859 174.700 -0.115 0.000 1.031 146 T CA -0.858 61.165 62.100 -0.127 0.000 0.993 146 T CB 2.329 71.165 68.868 -0.052 0.000 1.045 146 T HN 0.229 nan 8.240 nan 0.000 0.454 147 A N 3.260 126.002 122.820 -0.129 0.000 2.393 147 A HA 0.795 5.115 4.320 -0.001 0.000 0.306 147 A C -0.619 177.009 177.584 0.073 0.000 1.050 147 A CA -1.026 51.009 52.037 -0.004 0.000 0.724 147 A CB 1.024 20.077 19.000 0.089 0.000 1.248 147 A HN 0.938 nan 8.150 nan 0.000 0.424 148 I N 2.180 122.780 120.570 0.049 0.000 2.325 148 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 148 I C -0.491 175.634 176.117 0.014 0.000 1.019 148 I CA -0.460 60.880 61.300 0.066 0.000 1.302 148 I CB 1.561 39.576 38.000 0.025 0.000 1.401 148 I HN 0.306 nan 8.210 nan 0.000 0.485 149 V N 7.731 127.644 119.914 -0.002 0.000 2.370 149 V HA 0.310 4.429 4.120 -0.001 0.000 0.279 149 V C -0.009 176.069 176.094 -0.026 0.000 1.029 149 V CA -0.598 61.646 62.300 -0.093 0.000 0.870 149 V CB 1.620 33.275 31.823 -0.280 0.000 0.984 149 V HN 0.380 nan 8.190 nan 0.000 0.451 150 V N 5.243 125.145 119.914 -0.021 0.000 2.378 150 V HA 0.601 4.721 4.120 -0.001 0.000 0.288 150 V C -0.279 175.811 176.094 -0.007 0.000 1.016 150 V CA -0.415 61.886 62.300 0.001 0.000 0.840 150 V CB 1.434 33.257 31.823 0.001 0.000 0.994 150 V HN 0.958 nan 8.190 nan 0.000 0.431 151 Q N 2.960 122.751 119.800 -0.015 0.000 2.456 151 Q HA 0.371 4.710 4.340 -0.001 0.000 0.283 151 Q C -0.622 175.371 176.000 -0.012 0.000 1.084 151 Q CA -0.625 55.172 55.803 -0.010 0.000 0.801 151 Q CB 1.838 30.567 28.738 -0.015 0.000 1.434 151 Q HN 0.736 nan 8.270 nan 0.000 0.419 152 D N 3.081 123.497 120.400 0.027 0.000 2.658 152 D HA -0.067 4.573 4.640 -0.001 0.000 0.230 152 D C -1.529 174.794 176.300 0.039 0.000 1.118 152 D CA -0.589 53.469 54.000 0.097 0.000 0.848 152 D CB 1.059 41.962 40.800 0.171 0.000 1.160 152 D HN 0.406 nan 8.370 nan 0.000 0.497 153 P HA -0.177 nan 4.420 nan 0.000 0.217 153 P C 1.304 178.547 177.300 -0.095 0.000 1.148 153 P CA 2.070 65.086 63.100 -0.141 0.000 0.834 153 P CB -0.058 31.455 31.700 -0.311 0.000 0.783 154 T N -4.822 109.711 114.554 -0.035 0.000 2.951 154 T HA -0.025 4.325 4.350 -0.001 0.000 0.268 154 T C 1.549 176.146 174.700 -0.172 0.000 1.073 154 T CA 1.026 63.029 62.100 -0.162 0.000 1.134 154 T CB -0.757 67.949 68.868 -0.269 0.000 0.884 154 T HN 0.072 nan 8.240 nan 0.000 0.479 155 M N 0.169 119.700 119.600 -0.114 0.000 2.333 155 M HA 0.315 4.794 4.480 -0.001 0.000 0.257 155 M C 2.089 178.317 176.300 -0.121 0.000 1.078 155 M CA -0.099 55.131 55.300 -0.117 0.000 1.005 155 M CB 0.298 32.856 32.600 -0.069 0.000 1.444 155 M HN 0.157 nan 8.290 nan 0.000 0.496 156 Q N 1.615 121.334 119.800 -0.135 0.000 2.061 156 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 156 Q C 1.972 177.867 176.000 -0.176 0.000 0.984 156 Q CA 2.041 57.761 55.803 -0.137 0.000 0.846 156 Q CB -0.063 28.586 28.738 -0.148 0.000 0.902 156 Q HN 0.421 nan 8.270 nan 0.000 0.421 157 R N -0.430 119.910 120.500 -0.268 0.000 2.073 157 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 157 R C 2.415 178.560 176.300 -0.257 0.000 1.134 157 R CA 1.696 57.588 56.100 -0.347 0.000 0.952 157 R CB -0.260 29.667 30.300 -0.621 0.000 0.850 157 R HN 0.224 nan 8.270 nan 0.000 0.433 158 R N -0.417 119.951 120.500 -0.220 0.000 2.091 158 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 158 R C 1.855 178.104 176.300 -0.085 0.000 1.136 158 R CA 2.269 58.289 56.100 -0.133 0.000 0.959 158 R CB -0.330 29.904 30.300 -0.109 0.000 0.856 158 R HN 0.249 nan 8.270 nan 0.000 0.437 159 T N 0.862 115.369 114.554 -0.078 0.000 2.737 159 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 159 T C 1.750 176.466 174.700 0.028 0.000 1.038 159 T CA 1.414 63.500 62.100 -0.023 0.000 1.144 159 T CB -0.038 68.834 68.868 0.008 0.000 0.866 159 T HN 0.155 nan 8.240 nan 0.000 0.434 160 M N 1.364 120.939 119.600 -0.042 0.000 2.117 160 M HA 0.066 4.545 4.480 -0.001 0.000 0.262 160 M C 2.776 179.015 176.300 -0.101 0.000 1.065 160 M CA 1.286 56.538 55.300 -0.081 0.000 1.114 160 M CB -1.582 30.951 32.600 -0.112 0.000 1.361 160 M HN 0.290 nan 8.290 nan 0.000 0.408 161 A N -0.231 122.527 122.820 -0.104 0.000 2.070 161 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 161 A C 2.298 179.848 177.584 -0.058 0.000 1.159 161 A CA 1.894 53.882 52.037 -0.082 0.000 0.656 161 A CB -0.912 18.047 19.000 -0.069 0.000 0.800 161 A HN 0.512 nan 8.150 nan 0.000 0.453 162 T N -0.948 113.558 114.554 -0.080 0.000 2.770 162 T HA -0.016 4.333 4.350 -0.001 0.000 0.258 162 T C 1.535 176.097 174.700 -0.230 0.000 1.039 162 T CA 1.287 63.302 62.100 -0.140 0.000 1.143 162 T CB -0.427 68.320 68.868 -0.200 0.000 0.866 162 T HN 0.414 nan 8.240 nan 0.000 0.428 163 F N 1.718 121.449 119.950 -0.364 0.000 2.091 163 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 163 F C 2.680 178.252 175.800 -0.380 0.000 1.103 163 F CA 1.298 58.938 58.000 -0.600 0.000 1.228 163 F CB -0.228 38.051 39.000 -1.201 0.000 0.984 163 F HN -0.036 nan 8.300 nan 0.000 0.477 164 R N -0.509 119.935 120.500 -0.094 0.000 2.189 164 R HA -0.138 4.202 4.340 -0.001 0.000 0.223 164 R C 2.153 178.472 176.300 0.033 0.000 1.092 164 R CA 0.884 56.983 56.100 -0.002 0.000 0.989 164 R CB -0.298 29.930 30.300 -0.122 0.000 0.876 164 R HN 0.095 nan 8.270 nan 0.000 0.457 165 R N 1.069 121.571 120.500 0.003 0.000 2.092 165 R HA -0.001 4.338 4.340 -0.001 0.000 0.231 165 R C 1.883 178.207 176.300 0.040 0.000 1.119 165 R CA 1.600 57.717 56.100 0.029 0.000 0.970 165 R CB -0.188 30.127 30.300 0.024 0.000 0.864 165 R HN 0.141 nan 8.270 nan 0.000 0.440 166 M N -0.993 118.620 119.600 0.022 0.000 2.236 166 M HA -0.018 4.462 4.480 -0.001 0.000 0.266 166 M C 1.472 177.842 176.300 0.118 0.000 1.070 166 M CA 2.030 57.356 55.300 0.043 0.000 1.137 166 M CB 0.200 32.788 32.600 -0.019 0.000 1.378 166 M HN 0.359 nan 8.290 nan 0.000 0.426 167 T N -3.635 111.037 114.554 0.196 0.000 2.959 167 T HA 0.467 4.817 4.350 -0.001 0.000 0.254 167 T C 1.011 175.830 174.700 0.198 0.000 1.003 167 T CA 0.234 62.481 62.100 0.246 0.000 0.950 167 T CB 0.156 69.291 68.868 0.445 0.000 1.090 167 T HN 0.506 nan 8.240 nan 0.000 0.503 168 G N 0.901 109.806 108.800 0.176 0.000 2.806 168 G HA2 0.094 4.054 3.960 -0.001 0.000 0.236 168 G HA3 0.094 4.054 3.960 -0.001 0.000 0.236 168 G C -1.039 173.967 174.900 0.177 0.000 1.387 168 G CA 0.033 45.222 45.100 0.150 0.000 0.884 168 G HN 0.732 nan 8.290 nan 0.000 0.560 169 D N -1.479 119.020 120.400 0.164 0.000 2.671 169 D HA 0.463 5.103 4.640 -0.001 0.000 0.273 169 D C -1.246 175.254 176.300 0.334 0.000 1.264 169 D CA -0.543 53.573 54.000 0.193 0.000 0.788 169 D CB 1.466 42.296 40.800 0.050 0.000 1.324 169 D HN 0.550 nan 8.370 nan 0.000 0.424 170 N N 1.032 119.932 118.700 0.334 0.000 2.443 170 N HA 0.407 5.147 4.740 -0.001 0.000 0.269 170 N C -2.199 173.446 175.510 0.225 0.000 0.985 170 N CA -1.970 51.232 53.050 0.254 0.000 0.921 170 N CB 2.291 40.849 38.487 0.119 0.000 1.195 170 N HN -0.018 nan 8.380 nan 0.000 0.492 171 P HA -0.032 nan 4.420 nan 0.000 0.221 171 P C 0.032 177.207 177.300 -0.208 0.000 1.145 171 P CA 1.056 63.862 63.100 -0.490 0.000 0.795 171 P CB 0.421 31.783 31.700 -0.563 0.000 0.775 172 D N -1.447 118.904 120.400 -0.082 0.000 2.350 172 D HA 0.216 4.855 4.640 -0.001 0.000 0.213 172 D C 0.624 176.909 176.300 -0.024 0.000 1.031 172 D CA 0.406 54.374 54.000 -0.054 0.000 0.861 172 D CB 0.355 41.133 40.800 -0.037 0.000 0.926 172 D HN 0.061 nan 8.370 nan 0.000 0.520 173 A N 1.616 124.441 122.820 0.008 0.000 3.330 173 A HA 0.267 4.587 4.320 -0.001 0.000 0.256 173 A C -2.762 174.856 177.584 0.058 0.000 1.185 173 A CA -0.864 51.183 52.037 0.015 0.000 0.940 173 A CB 0.519 19.520 19.000 0.001 0.000 1.397 173 A HN -0.193 nan 8.150 nan 0.000 0.678 174 P HA 0.076 nan 4.420 nan 0.000 0.267 174 P C 0.835 178.148 177.300 0.022 0.000 1.209 174 P CA -0.131 63.073 63.100 0.173 0.000 0.763 174 P CB 0.839 32.696 31.700 0.261 0.000 0.816 175 R N 2.413 122.857 120.500 -0.093 0.000 2.153 175 R HA -0.001 4.338 4.340 -0.001 0.000 0.218 175 R C -0.298 175.733 176.300 -0.448 0.000 1.072 175 R CA 0.526 56.423 56.100 -0.337 0.000 0.990 175 R CB -0.183 29.778 30.300 -0.565 0.000 0.889 175 R HN 0.376 nan 8.270 nan 0.000 0.452 176 W N 2.221 123.503 121.300 -0.029 0.000 2.294 176 W HA 0.487 5.146 4.660 -0.001 0.000 0.314 176 W C -0.575 175.918 176.519 -0.044 0.000 1.044 176 W CA -0.975 56.308 57.345 -0.103 0.000 1.284 176 W CB 1.024 30.377 29.460 -0.179 0.000 1.231 176 W HN -0.135 nan 8.180 nan 0.000 0.419 177 L N 2.697 124.038 121.223 0.197 0.000 2.352 177 L HA 0.638 4.978 4.340 -0.001 0.000 0.269 177 L C 0.391 177.399 176.870 0.231 0.000 1.034 177 L CA -0.911 54.052 54.840 0.205 0.000 0.806 177 L CB 1.726 43.909 42.059 0.207 0.000 1.244 177 L HN 0.269 nan 8.230 nan 0.000 0.447 178 S N 0.876 116.757 115.700 0.302 0.000 2.552 178 S HA 0.502 4.972 4.470 -0.001 0.000 0.314 178 S C -1.402 173.352 174.600 0.255 0.000 1.099 178 S CA -0.315 58.005 58.200 0.199 0.000 1.070 178 S CB 0.526 63.790 63.200 0.107 0.000 0.998 178 S HN 0.470 nan 8.310 nan 0.000 0.474 179 Y N 7.338 127.601 120.300 -0.062 0.000 2.484 179 Y HA 0.395 4.944 4.550 -0.001 0.000 0.348 179 Y C -2.225 173.582 175.900 -0.153 0.000 1.103 179 Y CA -1.628 56.345 58.100 -0.212 0.000 1.317 179 Y CB 1.758 39.948 38.460 -0.449 0.000 1.096 179 Y HN 0.519 nan 8.280 nan 0.000 0.568 180 P HA 0.104 nan 4.420 nan 0.000 0.229 180 P C 1.057 178.238 177.300 -0.198 0.000 1.160 180 P CA 2.019 65.000 63.100 -0.198 0.000 0.777 180 P CB 0.667 32.206 31.700 -0.268 0.000 0.814 181 G N -0.344 108.196 108.800 -0.432 0.000 2.284 181 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 181 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 181 G C 0.046 174.939 174.900 -0.011 0.000 1.009 181 G CA 0.037 45.003 45.100 -0.223 0.000 0.625 181 G HN 0.524 nan 8.290 nan 0.000 0.501 182 F N -1.918 117.881 119.950 -0.250 0.000 2.807 182 F HA 0.701 5.227 4.527 -0.001 0.000 0.316 182 F C -1.122 174.626 175.800 -0.086 0.000 1.162 182 F CA -1.574 56.336 58.000 -0.151 0.000 0.910 182 F CB 1.303 40.238 39.000 -0.108 0.000 1.314 182 F HN 0.231 nan 8.300 nan 0.000 0.454 183 V N 2.684 122.593 119.914 -0.008 0.000 2.313 183 V HA 0.436 4.556 4.120 -0.001 0.000 0.278 183 V C -2.291 173.864 176.094 0.102 0.000 1.017 183 V CA -1.789 60.480 62.300 -0.051 0.000 0.823 183 V CB 1.090 32.916 31.823 0.005 0.000 1.010 183 V HN 0.549 nan 8.190 nan 0.000 0.443 184 P HA 0.206 nan 4.420 nan 0.000 0.271 184 P C -0.775 176.660 177.300 0.225 0.000 1.216 184 P CA 0.025 63.276 63.100 0.252 0.000 0.771 184 P CB 0.581 32.376 31.700 0.157 0.000 0.864 185 Q N 2.666 122.635 119.800 0.282 0.000 2.305 185 Q HA 0.486 4.826 4.340 -0.001 0.000 0.271 185 Q C -1.587 174.477 176.000 0.106 0.000 1.046 185 Q CA -0.664 55.240 55.803 0.168 0.000 0.798 185 Q CB 1.353 30.171 28.738 0.134 0.000 1.286 185 Q HN 0.361 nan 8.270 nan 0.000 0.435 186 L N 1.683 122.880 121.223 -0.044 0.000 2.332 186 L HA 0.946 5.286 4.340 -0.001 0.000 0.269 186 L C 0.317 177.139 176.870 -0.080 0.000 1.016 186 L CA -0.880 53.841 54.840 -0.198 0.000 0.809 186 L CB 2.058 43.944 42.059 -0.289 0.000 1.280 186 L HN 0.822 nan 8.230 nan 0.000 0.447 187 G N -0.182 108.564 108.800 -0.090 0.000 2.646 187 G HA2 0.284 4.243 3.960 -0.001 0.000 0.291 187 G HA3 0.284 4.243 3.960 -0.001 0.000 0.291 187 G C -1.718 173.165 174.900 -0.029 0.000 1.445 187 G CA -0.668 44.412 45.100 -0.034 0.000 0.814 187 G HN 0.409 nan 8.290 nan 0.000 0.495 188 N N 1.234 119.933 118.700 -0.002 0.000 2.514 188 N HA 0.320 5.060 4.740 -0.001 0.000 0.277 188 N C -0.677 174.841 175.510 0.012 0.000 1.126 188 N CA -0.014 53.043 53.050 0.012 0.000 0.978 188 N CB 1.534 40.034 38.487 0.022 0.000 1.106 188 N HN 0.598 nan 8.380 nan 0.000 0.461 189 N N 0.314 119.024 118.700 0.017 0.000 2.406 189 N HA 0.200 4.939 4.740 -0.001 0.000 0.283 189 N C -1.196 174.327 175.510 0.023 0.000 1.074 189 N CA -0.318 52.743 53.050 0.018 0.000 0.916 189 N CB 1.513 40.010 38.487 0.015 0.000 1.639 189 N HN 0.563 nan 8.380 nan 0.000 0.485 190 A N 3.352 126.184 122.820 0.020 0.000 2.312 190 A HA -0.192 4.128 4.320 -0.001 0.000 0.286 190 A C 0.250 177.848 177.584 0.024 0.000 1.425 190 A CA 1.326 53.375 52.037 0.020 0.000 0.748 190 A CB -1.570 17.442 19.000 0.019 0.000 1.126 190 A HN 0.906 nan 8.150 nan 0.000 0.368 191 D N -1.943 118.471 120.400 0.023 0.000 2.837 191 D HA -0.158 4.481 4.640 -0.001 0.000 0.230 191 D C 0.112 176.435 176.300 0.038 0.000 1.152 191 D CA 1.928 55.943 54.000 0.024 0.000 0.736 191 D CB -1.524 39.286 40.800 0.017 0.000 1.084 191 D HN 1.351 nan 8.370 nan 0.000 0.429 192 S N -1.838 113.892 115.700 0.051 0.000 2.672 192 S HA 0.611 5.080 4.470 -0.001 0.000 0.271 192 S C -1.195 173.456 174.600 0.085 0.000 1.171 192 S CA -0.609 57.643 58.200 0.087 0.000 0.817 192 S CB 2.148 65.401 63.200 0.089 0.000 1.150 192 S HN -0.051 nan 8.310 nan 0.000 0.478 193 V N 3.119 123.106 119.914 0.121 0.000 2.483 193 V HA 0.685 4.804 4.120 -0.001 0.000 0.295 193 V C -0.036 176.015 176.094 -0.072 0.000 1.035 193 V CA -0.493 61.817 62.300 0.017 0.000 0.896 193 V CB 0.861 32.685 31.823 0.001 0.000 0.986 193 V HN 0.753 nan 8.190 nan 0.000 0.447 194 I N -0.196 120.297 120.570 -0.128 0.000 3.074 194 I HA 0.650 4.819 4.170 -0.001 0.000 0.310 194 I C -1.186 174.792 176.117 -0.231 0.000 1.153 194 I CA -0.939 60.291 61.300 -0.117 0.000 0.993 194 I CB 2.283 40.277 38.000 -0.010 0.000 1.237 194 I HN 0.341 nan 8.210 nan 0.000 0.443 195 F N 2.697 122.630 119.950 -0.028 0.000 2.399 195 F HA 0.326 4.853 4.527 -0.001 0.000 0.342 195 F C 1.283 177.070 175.800 -0.022 0.000 1.106 195 F CA -0.423 57.556 58.000 -0.035 0.000 1.196 195 F CB 0.989 39.967 39.000 -0.036 0.000 1.163 195 F HN 0.348 nan 8.300 nan 0.000 0.547 196 I N 1.201 121.872 120.570 0.168 0.000 2.716 196 I HA -0.098 4.072 4.170 -0.001 0.000 0.259 196 I C 0.365 176.540 176.117 0.097 0.000 1.172 196 I CA 0.376 61.737 61.300 0.102 0.000 1.478 196 I CB -1.332 36.714 38.000 0.076 0.000 1.104 196 I HN 0.462 nan 8.210 nan 0.000 0.439 197 N N 2.887 121.665 118.700 0.131 0.000 2.411 197 N HA -0.040 4.700 4.740 -0.001 0.000 0.261 197 N C 0.220 175.709 175.510 -0.035 0.000 1.248 197 N CA 0.190 53.257 53.050 0.028 0.000 0.885 197 N CB 0.184 38.654 38.487 -0.029 0.000 1.062 197 N HN 0.091 nan 8.380 nan 0.000 0.471 198 Q N 2.533 122.300 119.800 -0.055 0.000 3.006 198 Q HA 0.262 4.601 4.340 -0.001 0.000 0.260 198 Q C -0.769 175.155 176.000 -0.128 0.000 1.356 198 Q CA 0.135 55.898 55.803 -0.068 0.000 1.070 198 Q CB -0.176 28.538 28.738 -0.040 0.000 1.507 198 Q HN 0.520 nan 8.270 nan 0.000 0.568 199 L N 0.365 121.469 121.223 -0.198 0.000 2.401 199 L HA 0.425 4.765 4.340 -0.001 0.000 0.266 199 L C -0.006 176.708 176.870 -0.261 0.000 0.991 199 L CA -0.889 53.785 54.840 -0.277 0.000 0.818 199 L CB 2.321 44.084 42.059 -0.493 0.000 1.321 199 L HN 0.215 nan 8.230 nan 0.000 0.413 200 Q N 0.721 120.387 119.800 -0.223 0.000 2.306 200 Q HA 0.472 4.812 4.340 -0.001 0.000 0.241 200 Q C 0.896 176.757 176.000 -0.231 0.000 0.948 200 Q CA 0.927 56.608 55.803 -0.204 0.000 0.886 200 Q CB 1.235 29.857 28.738 -0.193 0.000 1.227 200 Q HN 0.836 nan 8.270 nan 0.000 0.457 201 G N 2.273 110.952 108.800 -0.200 0.000 2.141 201 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.242 201 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.242 201 G C -0.161 174.545 174.900 -0.324 0.000 0.982 201 G CA 0.086 45.073 45.100 -0.188 0.000 0.662 201 G HN 0.486 nan 8.290 nan 0.000 0.527 202 L N 0.467 121.447 121.223 -0.406 0.000 2.464 202 L HA 0.327 4.667 4.340 -0.001 0.000 0.264 202 L C 1.565 178.238 176.870 -0.329 0.000 1.199 202 L CA -1.011 53.444 54.840 -0.641 0.000 0.818 202 L CB 0.269 41.865 42.059 -0.771 0.000 1.102 202 L HN 0.246 nan 8.230 nan 0.000 0.473 203 W N 0.472 121.711 121.300 -0.102 0.000 2.187 203 W HA 0.141 4.801 4.660 -0.001 0.000 0.348 203 W C -2.059 174.539 176.519 0.131 0.000 1.282 203 W CA -1.686 55.683 57.345 0.040 0.000 1.271 203 W CB -0.830 28.687 29.460 0.096 0.000 1.170 203 W HN 0.226 nan 8.180 nan 0.000 0.583 204 P HA -0.050 nan 4.420 nan 0.000 0.267 204 P C 0.972 178.474 177.300 0.337 0.000 1.200 204 P CA 0.012 63.298 63.100 0.311 0.000 0.772 204 P CB 0.726 32.568 31.700 0.236 0.000 0.855 205 V N 2.512 122.546 119.914 0.199 0.000 2.324 205 V HA -0.298 3.821 4.120 -0.001 0.000 0.250 205 V C 1.898 177.921 176.094 -0.119 0.000 1.060 205 V CA 2.163 64.432 62.300 -0.051 0.000 1.042 205 V CB -1.184 30.360 31.823 -0.464 0.000 0.650 205 V HN 0.601 nan 8.190 nan 0.000 0.450 206 E N 0.209 120.379 120.200 -0.049 0.000 2.085 206 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 206 E C 2.216 178.847 176.600 0.051 0.000 0.994 206 E CA 1.393 57.830 56.400 0.061 0.000 0.801 206 E CB -0.428 29.398 29.700 0.211 0.000 0.743 206 E HN 0.481 nan 8.360 nan 0.000 0.453 207 R N -0.112 120.446 120.500 0.097 0.000 2.073 207 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 207 R C 2.160 178.405 176.300 -0.092 0.000 1.120 207 R CA 1.175 57.304 56.100 0.047 0.000 0.967 207 R CB -0.894 29.494 30.300 0.147 0.000 0.862 207 R HN 0.343 nan 8.270 nan 0.000 0.436 208 Y N 0.596 120.767 120.300 -0.215 0.000 2.145 208 Y HA -0.137 4.412 4.550 -0.001 0.000 0.286 208 Y C 1.661 177.327 175.900 -0.390 0.000 1.145 208 Y CA 1.913 59.682 58.100 -0.551 0.000 1.148 208 Y CB -0.322 37.947 38.460 -0.318 0.000 0.981 208 Y HN 0.070 nan 8.280 nan 0.000 0.507 209 L N -0.859 120.164 121.223 -0.334 0.000 2.083 209 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 209 L C 2.824 179.517 176.870 -0.294 0.000 1.083 209 L CA 1.573 56.194 54.840 -0.365 0.000 0.752 209 L CB -0.893 41.057 42.059 -0.181 0.000 0.899 209 L HN 0.267 nan 8.230 nan 0.000 0.433 210 S N 0.248 115.828 115.700 -0.201 0.000 2.370 210 S HA -0.172 4.298 4.470 -0.001 0.000 0.226 210 S C 2.025 176.482 174.600 -0.238 0.000 1.033 210 S CA 1.228 59.328 58.200 -0.165 0.000 1.011 210 S CB -0.182 62.961 63.200 -0.095 0.000 0.852 210 S HN 0.287 nan 8.310 nan 0.000 0.457 211 L N 0.772 121.801 121.223 -0.324 0.000 1.994 211 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 211 L C 2.595 179.231 176.870 -0.390 0.000 1.071 211 L CA 1.641 56.271 54.840 -0.351 0.000 0.745 211 L CB -0.532 41.271 42.059 -0.428 0.000 0.892 211 L HN 0.409 nan 8.230 nan 0.000 0.431 212 L N -0.426 120.471 121.223 -0.543 0.000 2.017 212 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 212 L C 2.725 179.357 176.870 -0.398 0.000 1.073 212 L CA 2.104 56.617 54.840 -0.545 0.000 0.745 212 L CB -0.392 41.191 42.059 -0.793 0.000 0.894 212 L HN 0.441 nan 8.230 nan 0.000 0.432 213 T N -3.747 110.599 114.554 -0.346 0.000 2.995 213 T HA -0.018 4.332 4.350 -0.001 0.000 0.269 213 T C 1.841 176.402 174.700 -0.233 0.000 1.091 213 T CA 0.640 62.576 62.100 -0.274 0.000 1.128 213 T CB -0.913 67.857 68.868 -0.163 0.000 0.891 213 T HN 0.446 nan 8.240 nan 0.000 0.492 214 G N 1.013 109.683 108.800 -0.217 0.000 2.471 214 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.219 214 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.219 214 G C 1.660 176.432 174.900 -0.212 0.000 1.125 214 G CA 0.219 45.210 45.100 -0.181 0.000 0.775 214 G HN 0.419 nan 8.290 nan 0.000 0.548 215 E N 0.320 120.369 120.200 -0.252 0.000 2.158 215 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 215 E C 2.661 179.121 176.600 -0.233 0.000 0.982 215 E CA 0.138 56.388 56.400 -0.251 0.000 0.823 215 E CB -0.137 29.411 29.700 -0.253 0.000 0.766 215 E HN 0.439 nan 8.360 nan 0.000 0.468 216 L N 1.315 122.347 121.223 -0.319 0.000 1.994 216 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 216 L C -0.446 176.330 176.870 -0.157 0.000 1.071 216 L CA 1.360 55.945 54.840 -0.425 0.000 0.745 216 L CB -1.781 39.479 42.059 -1.331 0.000 0.892 216 L HN 0.099 nan 8.230 nan 0.000 0.431 217 P HA -0.130 nan 4.420 nan 0.000 0.222 217 P C 1.298 178.593 177.300 -0.007 0.000 1.147 217 P CA 1.294 64.453 63.100 0.099 0.000 0.790 217 P CB -0.091 31.670 31.700 0.101 0.000 0.780 218 R N -0.451 119.946 120.500 -0.172 0.000 2.073 218 R HA 0.046 4.386 4.340 -0.001 0.000 0.229 218 R C 2.496 178.719 176.300 -0.129 0.000 1.120 218 R CA 0.940 56.800 56.100 -0.400 0.000 0.967 218 R CB -0.834 29.008 30.300 -0.763 0.000 0.862 218 R HN 0.229 nan 8.270 nan 0.000 0.436 219 L N 0.480 121.708 121.223 0.007 0.000 2.156 219 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 219 L C 1.387 178.487 176.870 0.384 0.000 1.095 219 L CA 0.362 55.294 54.840 0.154 0.000 0.770 219 L CB -0.186 41.946 42.059 0.121 0.000 0.914 219 L HN 0.079 nan 8.230 nan 0.000 0.439 220 R N 1.401 122.144 120.500 0.405 0.000 2.458 220 R HA -0.098 4.242 4.340 -0.001 0.000 0.303 220 R C -0.207 176.189 176.300 0.159 0.000 1.013 220 R CA 0.004 56.239 56.100 0.225 0.000 1.026 220 R CB 0.171 30.523 30.300 0.087 0.000 0.948 220 R HN -0.065 nan 8.270 nan 0.000 0.417 221 D N 4.251 124.745 120.400 0.157 0.000 2.713 221 D HA 0.049 4.689 4.640 -0.001 0.000 0.229 221 D C -0.934 175.442 176.300 0.127 0.000 1.136 221 D CA -0.241 53.860 54.000 0.169 0.000 1.010 221 D CB -0.039 40.930 40.800 0.283 0.000 1.084 221 D HN 0.584 nan 8.370 nan 0.000 0.495 222 D N -2.138 118.311 120.400 0.082 0.000 2.687 222 D HA 0.134 4.774 4.640 -0.001 0.000 0.264 222 D C 1.132 177.457 176.300 0.042 0.000 1.091 222 D CA -0.595 53.435 54.000 0.049 0.000 1.123 222 D CB 0.315 41.126 40.800 0.020 0.000 1.407 222 D HN -0.075 nan 8.370 nan 0.000 0.591 223 S N -1.134 114.580 115.700 0.023 0.000 2.469 223 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 223 S C 0.507 175.116 174.600 0.016 0.000 0.998 223 S CA 1.068 59.275 58.200 0.013 0.000 0.957 223 S CB -0.441 62.762 63.200 0.004 0.000 0.764 223 S HN 0.450 nan 8.310 nan 0.000 0.514 224 D N 1.029 121.448 120.400 0.032 0.000 2.369 224 D HA 0.268 4.908 4.640 -0.001 0.000 0.211 224 D C 0.998 177.350 176.300 0.087 0.000 1.077 224 D CA 0.394 54.423 54.000 0.047 0.000 0.842 224 D CB 0.344 41.169 40.800 0.042 0.000 0.947 224 D HN 0.525 nan 8.370 nan 0.000 0.509 225 G N -0.523 108.333 108.800 0.093 0.000 2.535 225 G HA2 0.128 4.088 3.960 -0.001 0.000 0.303 225 G HA3 0.128 4.088 3.960 -0.001 0.000 0.303 225 G C -0.050 174.994 174.900 0.241 0.000 1.237 225 G CA -0.322 44.862 45.100 0.141 0.000 0.986 225 G HN -0.013 nan 8.290 nan 0.000 0.494 226 Y N 0.198 120.497 120.300 -0.002 0.000 2.490 226 Y HA 0.214 4.764 4.550 -0.001 0.000 0.281 226 Y C 1.918 177.794 175.900 -0.041 0.000 1.174 226 Y CA -0.572 57.498 58.100 -0.049 0.000 1.295 226 Y CB -0.423 38.098 38.460 0.102 0.000 1.062 226 Y HN 0.470 nan 8.280 nan 0.000 0.522 227 G N 0.330 109.219 108.800 0.149 0.000 2.535 227 G HA2 0.173 4.133 3.960 -0.001 0.000 0.282 227 G HA3 0.173 4.133 3.960 -0.001 0.000 0.282 227 G C -1.507 173.436 174.900 0.071 0.000 1.350 227 G CA -1.003 44.171 45.100 0.124 0.000 1.039 227 G HN -0.049 nan 8.290 nan 0.000 0.509 228 P HA -0.101 nan 4.420 nan 0.000 0.217 228 P C 1.678 179.002 177.300 0.040 0.000 1.148 228 P CA 1.137 64.276 63.100 0.064 0.000 0.828 228 P CB 0.137 31.892 31.700 0.093 0.000 0.783 229 R N -1.479 119.058 120.500 0.060 0.000 2.313 229 R HA 0.196 4.536 4.340 -0.001 0.000 0.199 229 R C 1.609 177.916 176.300 0.012 0.000 0.958 229 R CA 0.683 56.806 56.100 0.037 0.000 1.047 229 R CB -0.199 30.135 30.300 0.057 0.000 0.955 229 R HN 0.275 nan 8.270 nan 0.000 0.481 230 G N 0.245 109.042 108.800 -0.005 0.000 3.069 230 G HA2 0.049 4.008 3.960 -0.001 0.000 0.205 230 G HA3 0.049 4.008 3.960 -0.001 0.000 0.205 230 G C 0.663 175.467 174.900 -0.160 0.000 1.771 230 G CA -0.434 44.636 45.100 -0.050 0.000 0.739 230 G HN 0.003 nan 8.290 nan 0.000 0.784 231 R N 0.139 120.451 120.500 -0.313 0.000 2.236 231 R HA 0.120 4.460 4.340 -0.001 0.000 0.208 231 R C 0.415 176.324 176.300 -0.651 0.000 1.036 231 R CA 0.796 56.471 56.100 -0.710 0.000 1.001 231 R CB 0.049 29.468 30.300 -1.469 0.000 0.896 231 R HN 0.455 nan 8.270 nan 0.000 0.464 232 D N -1.748 118.463 120.400 -0.316 0.000 2.870 232 D HA -0.183 4.457 4.640 -0.001 0.000 0.228 232 D C -0.105 176.210 176.300 0.026 0.000 1.147 232 D CA 0.535 54.475 54.000 -0.100 0.000 0.757 232 D CB -1.049 39.720 40.800 -0.052 0.000 1.091 232 D HN 0.133 nan 8.370 nan 0.000 0.429 233 F N 0.009 119.926 119.950 -0.055 0.000 2.473 233 F HA 0.287 4.814 4.527 -0.001 0.000 0.294 233 F C 1.606 177.383 175.800 -0.037 0.000 1.103 233 F CA 0.560 58.504 58.000 -0.092 0.000 1.442 233 F CB -0.209 38.668 39.000 -0.204 0.000 1.097 233 F HN 0.283 nan 8.300 nan 0.000 0.547 234 I N -2.505 118.184 120.570 0.198 0.000 3.042 234 I HA 0.612 4.782 4.170 -0.001 0.000 0.310 234 I C -0.118 176.060 176.117 0.102 0.000 1.117 234 I CA -1.569 59.805 61.300 0.122 0.000 1.003 234 I CB 2.056 40.134 38.000 0.130 0.000 1.228 234 I HN -0.251 nan 8.210 nan 0.000 0.443 235 V N 0.435 120.395 119.914 0.076 0.000 3.237 235 V HA 0.196 4.315 4.120 -0.001 0.000 0.305 235 V C 0.353 176.528 176.094 0.135 0.000 1.096 235 V CA -0.157 62.205 62.300 0.103 0.000 1.130 235 V CB 0.162 32.035 31.823 0.084 0.000 1.048 235 V HN 0.962 nan 8.190 nan 0.000 0.484 236 H N 1.257 120.386 119.070 0.099 0.000 3.004 236 H HA 0.392 4.947 4.556 -0.001 0.000 0.316 236 H C -0.483 174.934 175.328 0.149 0.000 1.014 236 H CA 0.415 56.539 56.048 0.127 0.000 1.454 236 H CB 0.504 30.337 29.762 0.119 0.000 1.472 236 H HN 0.658 nan 8.280 nan 0.000 0.571 237 V N 6.471 126.134 119.914 -0.418 0.000 2.394 237 V HA 0.120 4.239 4.120 -0.001 0.000 0.282 237 V C -0.081 175.853 176.094 -0.267 0.000 1.031 237 V CA -0.769 61.409 62.300 -0.204 0.000 0.881 237 V CB 1.469 33.281 31.823 -0.019 0.000 0.982 237 V HN 0.858 nan 8.190 nan 0.000 0.451 238 D N 4.374 124.783 120.400 0.015 0.000 2.313 238 D HA 0.317 4.957 4.640 -0.001 0.000 0.239 238 D C -0.542 175.928 176.300 0.283 0.000 1.142 238 D CA -0.072 54.058 54.000 0.216 0.000 0.847 238 D CB 1.386 42.346 40.800 0.267 0.000 1.082 238 D HN 0.248 nan 8.370 nan 0.000 0.480 239 F N 3.184 123.179 119.950 0.076 0.000 2.445 239 F HA 0.236 4.763 4.527 -0.001 0.000 0.359 239 F C -1.438 174.281 175.800 -0.136 0.000 1.101 239 F CA -1.973 55.966 58.000 -0.101 0.000 1.177 239 F CB 0.361 39.300 39.000 -0.101 0.000 1.110 239 F HN 0.068 nan 8.300 nan 0.000 0.522 240 P HA 0.083 nan 4.420 nan 0.000 0.267 240 P C 0.225 177.487 177.300 -0.062 0.000 1.200 240 P CA -0.009 63.027 63.100 -0.105 0.000 0.772 240 P CB 0.794 32.362 31.700 -0.220 0.000 0.855 241 A N 2.941 125.753 122.820 -0.012 0.000 1.972 241 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 241 A C 1.815 179.408 177.584 0.014 0.000 1.169 241 A CA 1.358 53.400 52.037 0.008 0.000 0.635 241 A CB -0.828 18.174 19.000 0.003 0.000 0.810 241 A HN 0.671 nan 8.150 nan 0.000 0.446 242 E N 0.317 120.507 120.200 -0.016 0.000 2.110 242 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 242 E C 1.971 178.584 176.600 0.021 0.000 0.988 242 E CA 1.520 57.928 56.400 0.012 0.000 0.804 242 E CB -1.057 28.637 29.700 -0.010 0.000 0.745 242 E HN 0.389 nan 8.360 nan 0.000 0.458 243 V N 1.953 121.802 119.914 -0.110 0.000 2.379 243 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 243 V C 2.532 178.669 176.094 0.071 0.000 1.044 243 V CA 1.114 63.321 62.300 -0.155 0.000 1.036 243 V CB -0.395 31.047 31.823 -0.636 0.000 0.664 243 V HN 0.162 nan 8.190 nan 0.000 0.453 244 I N 0.382 121.020 120.570 0.113 0.000 2.163 244 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 244 I C 2.466 178.674 176.117 0.152 0.000 1.085 244 I CA 2.331 63.733 61.300 0.171 0.000 1.347 244 I CB -1.486 36.563 38.000 0.082 0.000 1.044 244 I HN 0.463 nan 8.210 nan 0.000 0.408 245 H N 1.430 120.524 119.070 0.039 0.000 2.319 245 H HA -0.145 4.411 4.556 -0.001 0.000 0.297 245 H C 2.167 177.538 175.328 0.071 0.000 1.097 245 H CA 2.271 58.339 56.048 0.033 0.000 1.285 245 H CB 0.011 29.779 29.762 0.010 0.000 1.368 245 H HN 0.282 nan 8.280 nan 0.000 0.495 246 A N 0.161 123.012 122.820 0.052 0.000 1.902 246 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 246 A C 2.309 179.947 177.584 0.090 0.000 1.181 246 A CA 1.472 53.514 52.037 0.008 0.000 0.623 246 A CB -1.378 17.659 19.000 0.060 0.000 0.818 246 A HN 0.734 nan 8.150 nan 0.000 0.443 247 W N 0.889 122.157 121.300 -0.055 0.000 2.358 247 W HA -0.133 4.526 4.660 -0.000 0.000 0.303 247 W C 2.132 178.627 176.519 -0.039 0.000 1.208 247 W CA 1.788 59.111 57.345 -0.036 0.000 1.274 247 W CB -0.525 28.929 29.460 -0.010 0.000 1.138 247 W HN 0.387 nan 8.180 nan 0.000 0.515 248 Q N -0.562 119.276 119.800 0.063 0.000 2.124 248 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 248 Q C 2.064 178.162 176.000 0.163 0.000 0.977 248 Q CA 2.393 58.218 55.803 0.037 0.000 0.850 248 Q CB -1.226 27.526 28.738 0.022 0.000 0.901 248 Q HN 0.232 nan 8.270 nan 0.000 0.429 249 T N 2.056 116.600 114.554 -0.018 0.000 2.720 249 T HA -0.098 4.252 4.350 -0.001 0.000 0.268 249 T C 2.060 176.797 174.700 0.061 0.000 1.037 249 T CA 0.935 63.013 62.100 -0.036 0.000 1.144 249 T CB -0.219 68.546 68.868 -0.171 0.000 0.864 249 T HN 0.186 nan 8.240 nan 0.000 0.444 250 L N 0.408 121.678 121.223 0.079 0.000 2.017 250 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 250 L C 2.603 179.513 176.870 0.066 0.000 1.073 250 L CA 1.425 56.318 54.840 0.088 0.000 0.745 250 L CB -0.557 41.575 42.059 0.123 0.000 0.894 250 L HN 0.215 nan 8.230 nan 0.000 0.432 251 K N -0.609 119.817 120.400 0.042 0.000 2.280 251 K HA -0.165 4.155 4.320 -0.001 0.000 0.202 251 K C 1.510 177.964 176.600 -0.242 0.000 1.047 251 K CA 1.209 57.425 56.287 -0.118 0.000 0.942 251 K CB -0.125 32.216 32.500 -0.265 0.000 0.739 251 K HN 0.442 nan 8.250 nan 0.000 0.457 252 H N -0.621 118.432 119.070 -0.029 0.000 2.551 252 H HA 0.069 4.624 4.556 -0.001 0.000 0.271 252 H C -0.285 175.032 175.328 -0.019 0.000 0.984 252 H CA -0.122 55.907 56.048 -0.031 0.000 1.164 252 H CB 0.351 30.087 29.762 -0.044 0.000 1.437 252 H HN 0.003 nan 8.280 nan 0.000 0.550 253 D N 0.716 121.160 120.400 0.073 0.000 2.411 253 D HA 0.174 4.813 4.640 -0.001 0.000 0.225 253 D C 1.077 177.393 176.300 0.027 0.000 1.156 253 D CA -0.091 53.939 54.000 0.051 0.000 0.874 253 D CB 0.888 41.718 40.800 0.049 0.000 1.034 253 D HN 0.298 nan 8.370 nan 0.000 0.502 254 A N 3.562 126.393 122.820 0.019 0.000 1.930 254 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 254 A C 2.227 179.805 177.584 -0.009 0.000 1.175 254 A CA 0.971 53.009 52.037 0.002 0.000 0.627 254 A CB -0.312 18.689 19.000 0.002 0.000 0.815 254 A HN 0.499 nan 8.150 nan 0.000 0.443 255 V N -0.235 119.674 119.914 -0.009 0.000 2.295 255 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 255 V C 2.485 178.554 176.094 -0.042 0.000 1.049 255 V CA 2.013 64.294 62.300 -0.031 0.000 1.024 255 V CB -0.806 31.002 31.823 -0.024 0.000 0.648 255 V HN 0.597 nan 8.190 nan 0.000 0.447 256 L N -0.091 121.134 121.223 0.003 0.000 2.012 256 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 256 L C 2.253 179.139 176.870 0.028 0.000 1.073 256 L CA 2.049 56.915 54.840 0.042 0.000 0.748 256 L CB -0.638 41.472 42.059 0.085 0.000 0.891 256 L HN 0.167 nan 8.230 nan 0.000 0.431 257 I N -0.231 120.346 120.570 0.012 0.000 2.163 257 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 257 I C 2.568 178.678 176.117 -0.012 0.000 1.085 257 I CA 1.578 62.881 61.300 0.005 0.000 1.347 257 I CB -1.524 36.472 38.000 -0.006 0.000 1.044 257 I HN 0.429 nan 8.210 nan 0.000 0.408 258 E N 1.356 121.536 120.200 -0.033 0.000 2.058 258 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 258 E C 2.242 178.794 176.600 -0.081 0.000 0.997 258 E CA 1.913 58.282 56.400 -0.051 0.000 0.801 258 E CB -0.200 29.464 29.700 -0.060 0.000 0.746 258 E HN 0.399 nan 8.360 nan 0.000 0.450 259 A N 0.362 123.097 122.820 -0.142 0.000 1.865 259 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 259 A C 2.200 179.735 177.584 -0.082 0.000 1.191 259 A CA 2.124 53.998 52.037 -0.273 0.000 0.623 259 A CB -0.551 18.047 19.000 -0.671 0.000 0.826 259 A HN 0.309 nan 8.150 nan 0.000 0.444 260 M N -0.283 119.338 119.600 0.035 0.000 2.067 260 M HA -0.115 4.364 4.480 -0.001 0.000 0.260 260 M C 1.890 178.221 176.300 0.052 0.000 1.069 260 M CA 1.583 56.944 55.300 0.102 0.000 1.117 260 M CB -1.590 31.066 32.600 0.093 0.000 1.334 260 M HN 0.527 nan 8.290 nan 0.000 0.407 261 E N -0.246 119.966 120.200 0.021 0.000 2.358 261 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 261 E C 1.746 178.351 176.600 0.009 0.000 1.010 261 E CA 1.072 57.481 56.400 0.014 0.000 0.856 261 E CB 0.005 29.707 29.700 0.004 0.000 0.795 261 E HN 0.533 nan 8.360 nan 0.000 0.504 262 S N 0.028 115.727 115.700 -0.002 0.000 2.548 262 S HA 0.151 4.621 4.470 -0.001 0.000 0.215 262 S C 0.810 175.416 174.600 0.011 0.000 0.976 262 S CA -0.276 57.922 58.200 -0.004 0.000 0.908 262 S CB 0.320 63.505 63.200 -0.024 0.000 0.781 262 S HN -0.038 nan 8.310 nan 0.000 0.519 263 R N 1.094 121.612 120.500 0.030 0.000 2.923 263 R HA 0.603 4.942 4.340 -0.001 0.000 0.252 263 R C -0.729 175.614 176.300 0.071 0.000 1.130 263 R CA -0.567 55.568 56.100 0.057 0.000 1.043 263 R CB 1.056 31.411 30.300 0.091 0.000 1.205 263 R HN 0.139 nan 8.270 nan 0.000 0.495 264 S N 1.629 117.380 115.700 0.086 0.000 2.455 264 S HA 0.235 4.704 4.470 -0.001 0.000 0.278 264 S C 0.286 174.957 174.600 0.118 0.000 1.216 264 S CA -0.514 57.743 58.200 0.096 0.000 1.055 264 S CB -0.041 63.219 63.200 0.099 0.000 0.939 264 S HN 0.260 nan 8.310 nan 0.000 0.494 265 L N 0.000 121.285 121.223 0.103 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 265 L CA 0.000 54.895 54.840 0.091 0.000 0.813 265 L CB 0.000 42.090 42.059 0.052 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502