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 1del_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIFLSGVK RSGKDTTADF IMSNYSAVKY QLAGPIKDAL AYAWGVFAAN DATA SEQUENCE TDYPCLTRKE FEGIDYDRET NLNLTKLEVI TIMEQAFCYL NGKSPIKGVF DATA SEQUENCE VFDDEGKESV NFVAFNKITD VINNIEDQWS VRRLMQALGT DLIVNNFDRM DATA SEQUENCE YWVKLFALDY LDKFNSGYDY YIVPDTRQDH EMDAARAMGA TVIHVVRPGQ DATA SEQUENCE KSNDTHITEA GLPIRDGDLV ITNDGSLEEL FSKIKNTLKV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.730 32.600 0.216 0.000 1.302 2 K N 3.757 124.220 120.400 0.105 0.000 2.235 2 K HA 0.546 4.866 4.320 -0.001 0.000 0.266 2 K C -1.170 175.610 176.600 0.301 0.000 0.980 2 K CA -0.968 55.426 56.287 0.178 0.000 0.849 2 K CB 2.382 34.965 32.500 0.139 0.000 1.098 2 K HN 0.558 nan 8.250 nan 0.000 0.445 3 L N 4.503 125.885 121.223 0.264 0.000 2.325 3 L HA 0.341 4.680 4.340 -0.001 0.000 0.284 3 L C -0.849 176.179 176.870 0.263 0.000 1.089 3 L CA -0.265 54.732 54.840 0.263 0.000 0.836 3 L CB 0.016 42.140 42.059 0.108 0.000 1.184 3 L HN 0.633 nan 8.230 nan 0.000 0.444 4 I N 5.414 126.148 120.570 0.274 0.000 2.406 4 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 4 I C -0.994 175.223 176.117 0.166 0.000 0.999 4 I CA -0.458 60.956 61.300 0.191 0.000 1.124 4 I CB 1.393 39.441 38.000 0.079 0.000 1.289 4 I HN 0.372 nan 8.210 nan 0.000 0.441 5 F N 6.548 126.455 119.950 -0.072 0.000 2.388 5 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 5 F C 0.034 175.752 175.800 -0.136 0.000 1.122 5 F CA -0.400 57.530 58.000 -0.118 0.000 1.056 5 F CB 1.074 39.979 39.000 -0.158 0.000 1.155 5 F HN 0.146 nan 8.300 nan 0.000 0.461 6 L N 2.701 123.885 121.223 -0.065 0.000 2.357 6 L HA 0.541 4.881 4.340 -0.001 0.000 0.273 6 L C 0.194 177.021 176.870 -0.073 0.000 1.080 6 L CA -0.568 54.227 54.840 -0.075 0.000 0.803 6 L CB 1.704 43.713 42.059 -0.082 0.000 1.174 6 L HN 0.548 nan 8.230 nan 0.000 0.443 7 S N 1.188 116.829 115.700 -0.098 0.000 2.557 7 S HA 0.899 5.369 4.470 -0.001 0.000 0.291 7 S C -0.667 173.947 174.600 0.023 0.000 1.116 7 S CA -0.242 57.926 58.200 -0.053 0.000 0.992 7 S CB 1.740 64.861 63.200 -0.133 0.000 1.028 7 S HN 0.900 nan 8.310 nan 0.000 0.484 8 G N 2.418 111.242 108.800 0.040 0.000 2.498 8 G HA2 0.455 4.415 3.960 -0.001 0.000 0.301 8 G HA3 0.455 4.415 3.960 -0.001 0.000 0.301 8 G C -0.700 174.217 174.900 0.029 0.000 1.577 8 G CA -0.058 45.069 45.100 0.045 0.000 0.868 8 G HN 1.453 nan 8.290 nan 0.000 0.599 9 V N -0.681 119.250 119.914 0.029 0.000 3.489 9 V HA 0.555 4.675 4.120 -0.001 0.000 0.297 9 V C 0.766 176.864 176.094 0.007 0.000 1.071 9 V CA -1.023 61.287 62.300 0.018 0.000 1.074 9 V CB 0.494 32.327 31.823 0.017 0.000 1.188 9 V HN 0.708 nan 8.190 nan 0.000 0.458 10 K N 0.451 120.852 120.400 0.001 0.000 2.485 10 K HA 0.117 4.437 4.320 -0.001 0.000 0.277 10 K C 0.701 177.298 176.600 -0.006 0.000 0.990 10 K CA 0.415 56.698 56.287 -0.006 0.000 0.994 10 K CB -0.019 32.475 32.500 -0.011 0.000 0.906 10 K HN 0.703 nan 8.250 nan 0.000 0.488 11 R N -0.007 120.489 120.500 -0.007 0.000 3.627 11 R HA -0.198 4.142 4.340 -0.001 0.000 0.281 11 R C 0.907 177.204 176.300 -0.005 0.000 1.140 11 R CA 0.866 56.962 56.100 -0.007 0.000 0.761 11 R CB -2.158 28.136 30.300 -0.011 0.000 1.181 11 R HN 0.808 nan 8.270 nan 0.000 0.472 12 S N -2.164 113.536 115.700 -0.001 0.000 2.503 12 S HA 0.243 4.713 4.470 -0.001 0.000 0.217 12 S C 1.503 176.104 174.600 0.002 0.000 0.999 12 S CA 0.490 58.691 58.200 0.002 0.000 0.914 12 S CB 1.241 64.448 63.200 0.011 0.000 0.782 12 S HN 0.822 nan 8.310 nan 0.000 0.520 13 G N 1.817 110.620 108.800 0.005 0.000 2.184 13 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.206 13 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.206 13 G C 0.752 175.666 174.900 0.023 0.000 0.995 13 G CA 0.338 45.445 45.100 0.012 0.000 0.651 13 G HN 0.458 nan 8.290 nan 0.000 0.511 14 K N 0.556 120.964 120.400 0.014 0.000 2.063 14 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 14 K C 1.766 178.371 176.600 0.008 0.000 1.048 14 K CA 1.923 58.215 56.287 0.008 0.000 0.928 14 K CB -0.233 32.267 32.500 0.000 0.000 0.713 14 K HN 0.292 nan 8.250 nan 0.000 0.442 15 D N 0.001 120.406 120.400 0.008 0.000 2.178 15 D HA -0.101 4.539 4.640 -0.001 0.000 0.201 15 D C 1.731 178.054 176.300 0.039 0.000 0.980 15 D CA 1.291 55.296 54.000 0.009 0.000 0.842 15 D CB -0.265 40.536 40.800 0.003 0.000 0.948 15 D HN 0.296 nan 8.370 nan 0.000 0.472 16 T N -0.029 114.566 114.554 0.068 0.000 2.812 16 T HA -0.084 4.266 4.350 -0.001 0.000 0.264 16 T C 2.003 176.804 174.700 0.169 0.000 1.042 16 T CA 1.471 63.653 62.100 0.137 0.000 1.140 16 T CB -0.417 68.545 68.868 0.157 0.000 0.870 16 T HN 0.139 nan 8.240 nan 0.000 0.445 17 T N 2.413 117.038 114.554 0.119 0.000 2.607 17 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 17 T C 2.419 177.175 174.700 0.092 0.000 1.049 17 T CA 1.388 63.551 62.100 0.105 0.000 1.162 17 T CB -0.789 68.103 68.868 0.040 0.000 0.863 17 T HN 0.432 nan 8.240 nan 0.000 0.424 18 A N 2.124 124.963 122.820 0.031 0.000 1.915 18 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 18 A C 2.137 179.724 177.584 0.005 0.000 1.198 18 A CA 2.258 54.289 52.037 -0.010 0.000 0.647 18 A CB -0.831 18.148 19.000 -0.036 0.000 0.825 18 A HN 0.421 nan 8.150 nan 0.000 0.456 19 D N -1.791 118.631 120.400 0.036 0.000 2.162 19 D HA -0.047 4.593 4.640 -0.001 0.000 0.203 19 D C 1.618 177.932 176.300 0.024 0.000 0.967 19 D CA 0.945 54.961 54.000 0.025 0.000 0.840 19 D CB -0.405 40.419 40.800 0.041 0.000 0.972 19 D HN 0.476 nan 8.370 nan 0.000 0.482 20 F N 1.643 121.530 119.950 -0.105 0.000 2.069 20 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 20 F C 2.146 177.903 175.800 -0.071 0.000 1.113 20 F CA 1.282 59.151 58.000 -0.218 0.000 1.214 20 F CB -0.313 38.481 39.000 -0.344 0.000 0.978 20 F HN -0.153 nan 8.300 nan 0.000 0.474 21 I N -0.205 120.396 120.570 0.051 0.000 2.179 21 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 21 I C 2.315 178.445 176.117 0.022 0.000 1.088 21 I CA 1.125 62.437 61.300 0.020 0.000 1.357 21 I CB -0.481 37.441 38.000 -0.129 0.000 1.051 21 I HN 0.185 nan 8.210 nan 0.000 0.409 22 M N 0.225 119.807 119.600 -0.031 0.000 2.358 22 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 22 M C 2.157 178.431 176.300 -0.044 0.000 1.064 22 M CA 1.570 56.853 55.300 -0.028 0.000 1.093 22 M CB -1.184 31.388 32.600 -0.046 0.000 1.401 22 M HN 0.320 nan 8.290 nan 0.000 0.440 23 S N -1.445 114.183 115.700 -0.120 0.000 2.523 23 S HA 0.187 4.657 4.470 -0.001 0.000 0.217 23 S C 1.160 175.610 174.600 -0.250 0.000 0.996 23 S CA -0.270 57.837 58.200 -0.154 0.000 0.921 23 S CB 0.085 63.197 63.200 -0.146 0.000 0.829 23 S HN 0.427 nan 8.310 nan 0.000 0.495 24 N N 0.248 118.721 118.700 -0.378 0.000 2.184 24 N HA 0.293 5.033 4.740 -0.001 0.000 0.206 24 N C -1.192 173.842 175.510 -0.793 0.000 1.151 24 N CA 0.232 52.903 53.050 -0.632 0.000 0.878 24 N CB 0.722 38.569 38.487 -1.066 0.000 1.014 24 N HN 0.405 nan 8.380 nan 0.000 0.512 25 Y N -0.588 119.649 120.300 -0.106 0.000 2.615 25 Y HA 0.263 4.812 4.550 -0.001 0.000 0.341 25 Y C 0.138 176.099 175.900 0.101 0.000 1.089 25 Y CA -1.095 57.033 58.100 0.046 0.000 1.049 25 Y CB 1.186 39.737 38.460 0.152 0.000 1.296 25 Y HN -0.310 nan 8.280 nan 0.000 0.470 26 S N 1.357 117.260 115.700 0.339 0.000 2.416 26 S HA 0.746 5.216 4.470 -0.001 0.000 0.302 26 S C -0.631 174.209 174.600 0.400 0.000 1.120 26 S CA -0.119 58.269 58.200 0.313 0.000 1.067 26 S CB -0.951 62.389 63.200 0.234 0.000 1.057 26 S HN 0.750 nan 8.310 nan 0.000 0.518 27 A N 4.198 127.190 122.820 0.287 0.000 2.539 27 A HA 0.795 5.115 4.320 -0.001 0.000 0.296 27 A C -0.995 176.453 177.584 -0.227 0.000 1.073 27 A CA -0.678 51.436 52.037 0.128 0.000 0.700 27 A CB 1.901 20.988 19.000 0.145 0.000 1.296 27 A HN 0.819 nan 8.150 nan 0.000 0.405 28 V N 1.576 121.253 119.914 -0.394 0.000 2.680 28 V HA 0.674 4.794 4.120 -0.001 0.000 0.309 28 V C -0.390 175.426 176.094 -0.463 0.000 1.052 28 V CA -0.658 61.279 62.300 -0.605 0.000 0.908 28 V CB 1.697 33.001 31.823 -0.867 0.000 1.001 28 V HN 0.964 nan 8.190 nan 0.000 0.431 29 K N 5.035 125.209 120.400 -0.378 0.000 2.207 29 K HA 0.473 4.793 4.320 -0.001 0.000 0.255 29 K C -2.185 174.244 176.600 -0.286 0.000 0.941 29 K CA -0.623 55.467 56.287 -0.329 0.000 0.825 29 K CB 1.875 34.251 32.500 -0.206 0.000 1.119 29 K HN 0.738 nan 8.250 nan 0.000 0.430 30 Y N 2.368 122.432 120.300 -0.393 0.000 2.386 30 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 30 Y C -1.286 174.531 175.900 -0.139 0.000 1.002 30 Y CA -0.552 57.434 58.100 -0.190 0.000 1.068 30 Y CB 1.907 40.376 38.460 0.016 0.000 1.203 30 Y HN 0.554 nan 8.280 nan 0.000 0.443 31 Q N 6.654 126.022 119.800 -0.720 0.000 2.331 31 Q HA 0.303 4.643 4.340 -0.001 0.000 0.257 31 Q C 0.721 176.357 176.000 -0.607 0.000 0.957 31 Q CA -0.447 55.050 55.803 -0.510 0.000 0.923 31 Q CB 1.955 30.477 28.738 -0.360 0.000 1.212 31 Q HN 0.926 nan 8.270 nan 0.000 0.443 32 L N 1.325 122.408 121.223 -0.234 0.000 2.081 32 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 32 L C 1.877 178.671 176.870 -0.128 0.000 1.080 32 L CA 1.482 56.327 54.840 0.008 0.000 0.754 32 L CB -0.297 41.800 42.059 0.064 0.000 0.893 32 L HN 0.724 nan 8.230 nan 0.000 0.433 33 A N -0.209 122.459 122.820 -0.254 0.000 2.238 33 A HA 0.140 4.459 4.320 -0.001 0.000 0.208 33 A C 2.210 179.631 177.584 -0.272 0.000 1.177 33 A CA 0.760 52.597 52.037 -0.334 0.000 0.804 33 A CB -0.702 18.138 19.000 -0.267 0.000 0.823 33 A HN 0.425 nan 8.150 nan 0.000 0.482 34 G N 1.545 110.188 108.800 -0.261 0.000 2.514 34 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 34 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 34 G C -0.234 174.612 174.900 -0.090 0.000 1.198 34 G CA 1.356 46.332 45.100 -0.208 0.000 0.780 34 G HN 0.516 nan 8.290 nan 0.000 0.565 35 P HA 0.029 nan 4.420 nan 0.000 0.222 35 P C 1.794 179.152 177.300 0.098 0.000 1.147 35 P CA 0.594 63.801 63.100 0.179 0.000 0.790 35 P CB -0.018 31.930 31.700 0.413 0.000 0.780 36 I N -0.137 120.354 120.570 -0.131 0.000 2.163 36 I HA -0.214 3.955 4.170 -0.001 0.000 0.240 36 I C 2.286 178.288 176.117 -0.192 0.000 1.081 36 I CA 1.542 62.703 61.300 -0.232 0.000 1.353 36 I CB -0.462 37.254 38.000 -0.472 0.000 1.054 36 I HN -0.091 nan 8.210 nan 0.000 0.407 37 K N 0.529 120.815 120.400 -0.190 0.000 2.097 37 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 37 K C 1.658 178.082 176.600 -0.295 0.000 1.049 37 K CA 1.481 57.642 56.287 -0.211 0.000 0.933 37 K CB -0.202 32.248 32.500 -0.084 0.000 0.717 37 K HN 0.289 nan 8.250 nan 0.000 0.442 38 D N 0.816 121.098 120.400 -0.196 0.000 2.117 38 D HA -0.116 4.524 4.640 -0.001 0.000 0.198 38 D C 1.869 177.852 176.300 -0.528 0.000 0.982 38 D CA 1.268 55.124 54.000 -0.240 0.000 0.828 38 D CB -0.179 40.588 40.800 -0.056 0.000 0.967 38 D HN 0.197 nan 8.370 nan 0.000 0.464 39 A N 0.593 123.137 122.820 -0.459 0.000 1.930 39 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 39 A C 2.373 179.760 177.584 -0.328 0.000 1.175 39 A CA 0.748 52.464 52.037 -0.534 0.000 0.627 39 A CB -0.637 18.335 19.000 -0.047 0.000 0.815 39 A HN 0.177 nan 8.150 nan 0.000 0.443 40 L N -0.947 120.042 121.223 -0.391 0.000 2.072 40 L HA -0.142 4.198 4.340 -0.001 0.000 0.205 40 L C 3.092 179.553 176.870 -0.681 0.000 1.079 40 L CA 1.000 55.536 54.840 -0.507 0.000 0.752 40 L CB -0.520 41.122 42.059 -0.695 0.000 0.906 40 L HN 0.429 nan 8.230 nan 0.000 0.436 41 A N -0.669 121.624 122.820 -0.878 0.000 1.972 41 A HA -0.285 4.035 4.320 -0.001 0.000 0.219 41 A C 2.161 179.680 177.584 -0.108 0.000 1.169 41 A CA 1.624 53.374 52.037 -0.479 0.000 0.635 41 A CB -0.774 18.064 19.000 -0.272 0.000 0.810 41 A HN 0.545 nan 8.150 nan 0.000 0.446 42 Y N 0.172 120.295 120.300 -0.295 0.000 2.286 42 Y HA 0.144 4.694 4.550 -0.001 0.000 0.293 42 Y C 2.468 178.333 175.900 -0.058 0.000 1.124 42 Y CA 0.890 58.886 58.100 -0.173 0.000 1.178 42 Y CB -0.439 37.822 38.460 -0.332 0.000 1.010 42 Y HN 0.269 nan 8.280 nan 0.000 0.536 43 A N 1.443 124.226 122.820 -0.063 0.000 1.873 43 A HA -0.188 4.132 4.320 -0.001 0.000 0.215 43 A C 2.292 179.858 177.584 -0.029 0.000 1.186 43 A CA 1.353 53.350 52.037 -0.066 0.000 0.616 43 A CB -1.735 17.284 19.000 0.031 0.000 0.823 43 A HN 0.845 nan 8.150 nan 0.000 0.442 44 W N 0.715 121.953 121.300 -0.104 0.000 2.315 44 W HA -0.225 4.435 4.660 -0.001 0.000 0.323 44 W C 2.167 178.718 176.519 0.053 0.000 1.233 44 W CA 2.081 59.452 57.345 0.044 0.000 1.267 44 W CB -0.777 28.770 29.460 0.146 0.000 1.160 44 W HN 0.377 nan 8.180 nan 0.000 0.474 45 G N 0.332 109.221 108.800 0.147 0.000 2.517 45 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.222 45 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.222 45 G C 1.360 176.170 174.900 -0.151 0.000 1.109 45 G CA 1.483 46.588 45.100 0.008 0.000 0.746 45 G HN 0.277 nan 8.290 nan 0.000 0.576 46 V N -0.236 119.539 119.914 -0.231 0.000 2.535 46 V HA 0.045 4.165 4.120 -0.001 0.000 0.246 46 V C 2.142 178.141 176.094 -0.159 0.000 1.045 46 V CA 1.388 63.549 62.300 -0.230 0.000 1.058 46 V CB -0.383 31.238 31.823 -0.337 0.000 0.689 46 V HN 0.421 nan 8.190 nan 0.000 0.461 47 F N 2.008 121.743 119.950 -0.358 0.000 2.053 47 F HA 0.039 4.565 4.527 -0.001 0.000 0.292 47 F C 2.222 177.753 175.800 -0.448 0.000 1.125 47 F CA 1.639 59.393 58.000 -0.409 0.000 1.193 47 F CB -0.622 38.056 39.000 -0.537 0.000 0.996 47 F HN 0.032 nan 8.300 nan 0.000 0.470 48 A N 0.795 123.147 122.820 -0.781 0.000 2.248 48 A HA 0.152 4.472 4.320 -0.001 0.000 0.210 48 A C 2.249 179.627 177.584 -0.344 0.000 1.174 48 A CA 1.083 52.699 52.037 -0.701 0.000 0.750 48 A CB -1.623 16.959 19.000 -0.697 0.000 0.780 48 A HN 0.693 nan 8.150 nan 0.000 0.478 49 A N 1.265 123.909 122.820 -0.293 0.000 1.906 49 A HA -0.288 4.032 4.320 -0.001 0.000 0.236 49 A C 1.417 178.926 177.584 -0.125 0.000 1.793 49 A CA 2.014 53.949 52.037 -0.170 0.000 0.813 49 A CB -0.650 18.257 19.000 -0.156 0.000 0.841 49 A HN 0.599 nan 8.150 nan 0.000 0.491 50 N N -0.084 118.532 118.700 -0.141 0.000 2.538 50 N HA 0.151 4.891 4.740 -0.001 0.000 0.291 50 N C 0.011 175.450 175.510 -0.118 0.000 1.323 50 N CA 0.699 53.688 53.050 -0.102 0.000 0.934 50 N CB 0.520 38.959 38.487 -0.081 0.000 1.255 50 N HN 0.799 nan 8.380 nan 0.000 0.509 51 T N -3.195 111.273 114.554 -0.143 0.000 2.876 51 T HA 0.303 4.653 4.350 -0.001 0.000 0.277 51 T C 0.357 174.998 174.700 -0.099 0.000 0.997 51 T CA -0.303 61.711 62.100 -0.142 0.000 0.966 51 T CB 1.928 70.694 68.868 -0.169 0.000 1.312 51 T HN -0.240 nan 8.240 nan 0.000 0.598 52 D N -1.319 118.996 120.400 -0.142 0.000 2.462 52 D HA 0.274 4.914 4.640 -0.001 0.000 0.221 52 D C -0.938 175.290 176.300 -0.120 0.000 1.173 52 D CA -0.451 53.476 54.000 -0.123 0.000 0.831 52 D CB -0.241 40.470 40.800 -0.149 0.000 1.001 52 D HN 0.404 nan 8.370 nan 0.000 0.499 53 Y N 1.554 121.847 120.300 -0.012 0.000 2.326 53 Y HA 0.259 4.808 4.550 -0.001 0.000 0.333 53 Y C -1.418 174.614 175.900 0.219 0.000 1.240 53 Y CA -1.939 56.233 58.100 0.120 0.000 1.365 53 Y CB 0.131 38.648 38.460 0.095 0.000 1.289 53 Y HN 0.022 nan 8.280 nan 0.000 0.548 54 P HA -0.099 nan 4.420 nan 0.000 0.265 54 P C -0.568 177.007 177.300 0.458 0.000 1.187 54 P CA -0.055 63.254 63.100 0.348 0.000 0.766 54 P CB 0.469 32.322 31.700 0.256 0.000 0.820 55 C N 4.814 124.274 119.300 0.267 0.000 2.349 55 C HA 0.358 4.817 4.460 -0.001 0.000 0.348 55 C C 0.323 175.365 174.990 0.087 0.000 1.223 55 C CA -0.410 58.778 59.018 0.282 0.000 1.746 55 C CB -2.077 25.761 27.740 0.164 0.000 2.360 55 C HN 0.407 nan 8.230 nan 0.000 0.533 56 L N 6.876 128.095 121.223 -0.008 0.000 2.280 56 L HA 0.431 4.771 4.340 -0.001 0.000 0.287 56 L C 0.865 177.694 176.870 -0.069 0.000 1.023 56 L CA -0.013 54.588 54.840 -0.399 0.000 0.819 56 L CB 1.759 43.173 42.059 -1.076 0.000 1.212 56 L HN 0.762 nan 8.230 nan 0.000 0.420 57 T N -1.191 113.328 114.554 -0.059 0.000 2.910 57 T HA 0.286 4.636 4.350 -0.001 0.000 0.279 57 T C 1.016 175.808 174.700 0.153 0.000 0.989 57 T CA -0.732 61.414 62.100 0.076 0.000 0.968 57 T CB 1.660 70.549 68.868 0.035 0.000 1.135 57 T HN 0.434 nan 8.240 nan 0.000 0.562 58 R N 0.810 121.390 120.500 0.134 0.000 2.117 58 R HA -0.105 4.235 4.340 -0.001 0.000 0.243 58 R C 2.276 178.633 176.300 0.095 0.000 1.143 58 R CA 2.098 58.273 56.100 0.126 0.000 0.968 58 R CB -0.974 29.356 30.300 0.052 0.000 0.863 58 R HN 0.848 nan 8.270 nan 0.000 0.444 59 K N -0.061 120.361 120.400 0.036 0.000 2.097 59 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 59 K C 1.431 178.010 176.600 -0.034 0.000 1.049 59 K CA 1.847 58.137 56.287 0.004 0.000 0.933 59 K CB -0.025 32.472 32.500 -0.005 0.000 0.717 59 K HN 0.096 nan 8.250 nan 0.000 0.442 60 E N 0.197 120.311 120.200 -0.143 0.000 2.072 60 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 60 E C 1.655 178.054 176.600 -0.335 0.000 0.985 60 E CA 1.313 57.484 56.400 -0.382 0.000 0.801 60 E CB -0.271 28.886 29.700 -0.905 0.000 0.750 60 E HN 0.293 nan 8.360 nan 0.000 0.452 61 F N 0.728 120.561 119.950 -0.196 0.000 2.269 61 F HA -0.110 4.417 4.527 -0.000 0.000 0.301 61 F C 2.146 177.903 175.800 -0.071 0.000 1.082 61 F CA 1.075 58.998 58.000 -0.129 0.000 1.360 61 F CB -0.070 38.847 39.000 -0.139 0.000 1.041 61 F HN -0.001 nan 8.300 nan 0.000 0.512 62 E N 0.068 120.318 120.200 0.084 0.000 2.482 62 E HA 0.076 4.426 4.350 -0.001 0.000 0.196 62 E C 1.805 178.417 176.600 0.021 0.000 1.047 62 E CA 0.708 57.128 56.400 0.035 0.000 0.869 62 E CB -0.476 29.234 29.700 0.017 0.000 0.836 62 E HN 0.306 nan 8.360 nan 0.000 0.520 63 G N 0.513 109.335 108.800 0.037 0.000 2.143 63 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.248 63 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.248 63 G C 0.278 175.205 174.900 0.044 0.000 0.991 63 G CA 0.270 45.404 45.100 0.057 0.000 0.689 63 G HN 0.316 nan 8.290 nan 0.000 0.522 64 I N 1.121 121.713 120.570 0.037 0.000 2.460 64 I HA 0.194 4.363 4.170 -0.001 0.000 0.297 64 I C 0.688 176.830 176.117 0.042 0.000 1.139 64 I CA 0.524 61.839 61.300 0.025 0.000 1.340 64 I CB 0.138 38.146 38.000 0.013 0.000 1.444 64 I HN 0.256 nan 8.210 nan 0.000 0.557 65 D N 4.154 124.572 120.400 0.030 0.000 2.699 65 D HA -0.281 4.358 4.640 -0.001 0.000 0.239 65 D C -1.060 175.287 176.300 0.078 0.000 1.136 65 D CA 1.084 55.101 54.000 0.029 0.000 0.668 65 D CB -0.715 40.099 40.800 0.024 0.000 1.060 65 D HN 0.470 nan 8.370 nan 0.000 0.429 66 Y N 0.346 120.600 120.300 -0.076 0.000 2.441 66 Y HA 0.382 4.931 4.550 -0.001 0.000 0.334 66 Y C -1.529 174.307 175.900 -0.106 0.000 1.061 66 Y CA -1.386 56.652 58.100 -0.103 0.000 1.032 66 Y CB 1.615 39.987 38.460 -0.147 0.000 1.266 66 Y HN -0.115 nan 8.280 nan 0.000 0.441 67 D N 4.613 124.453 120.400 -0.934 0.000 2.313 67 D HA 0.273 4.913 4.640 -0.001 0.000 0.239 67 D C 0.348 176.164 176.300 -0.806 0.000 1.142 67 D CA -0.185 53.440 54.000 -0.625 0.000 0.847 67 D CB 1.018 41.576 40.800 -0.404 0.000 1.082 67 D HN 0.756 nan 8.370 nan 0.000 0.480 68 R N 2.390 122.680 120.500 -0.350 0.000 2.328 68 R HA 0.030 4.369 4.340 -0.001 0.000 0.200 68 R C 0.517 176.744 176.300 -0.123 0.000 0.983 68 R CA 0.419 56.437 56.100 -0.137 0.000 1.062 68 R CB 0.474 30.756 30.300 -0.030 0.000 0.956 68 R HN 0.457 nan 8.270 nan 0.000 0.479 69 E N -0.166 119.931 120.200 -0.172 0.000 2.476 69 E HA 0.034 4.383 4.350 -0.001 0.000 0.199 69 E C 0.083 176.616 176.600 -0.112 0.000 1.021 69 E CA 0.185 56.516 56.400 -0.115 0.000 0.907 69 E CB 0.519 30.156 29.700 -0.105 0.000 0.974 69 E HN -0.018 nan 8.360 nan 0.000 0.489 70 T N 3.379 117.826 114.554 -0.178 0.000 2.778 70 T HA -0.051 4.299 4.350 -0.001 0.000 0.282 70 T C 0.452 175.134 174.700 -0.030 0.000 0.983 70 T CA 0.091 62.111 62.100 -0.135 0.000 1.193 70 T CB -0.143 68.581 68.868 -0.240 0.000 0.938 70 T HN 0.022 nan 8.240 nan 0.000 0.523 71 N N 3.307 122.006 118.700 -0.002 0.000 2.412 71 N HA -0.012 4.727 4.740 -0.001 0.000 0.258 71 N C 0.666 176.238 175.510 0.104 0.000 1.236 71 N CA 0.174 53.253 53.050 0.048 0.000 0.882 71 N CB 0.435 38.947 38.487 0.041 0.000 1.066 71 N HN 0.554 nan 8.380 nan 0.000 0.465 72 L N 2.622 123.940 121.223 0.159 0.000 2.607 72 L HA 0.177 4.517 4.340 -0.001 0.000 0.228 72 L C 0.208 177.246 176.870 0.281 0.000 1.123 72 L CA -0.063 54.905 54.840 0.212 0.000 0.890 72 L CB -0.497 41.678 42.059 0.193 0.000 1.103 72 L HN 0.612 nan 8.230 nan 0.000 0.468 73 N N 0.465 119.313 118.700 0.246 0.000 2.727 73 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 73 N C -0.557 175.134 175.510 0.302 0.000 1.048 73 N CA 0.262 53.465 53.050 0.254 0.000 0.714 73 N CB -1.255 37.373 38.487 0.235 0.000 0.959 73 N HN 0.269 nan 8.380 nan 0.000 0.544 74 L N -0.121 121.283 121.223 0.303 0.000 2.379 74 L HA 0.487 4.826 4.340 -0.001 0.000 0.269 74 L C 1.266 178.270 176.870 0.222 0.000 1.084 74 L CA -0.689 54.271 54.840 0.201 0.000 0.802 74 L CB 1.123 43.187 42.059 0.008 0.000 1.175 74 L HN 0.191 nan 8.230 nan 0.000 0.448 75 T N -2.563 112.064 114.554 0.122 0.000 2.928 75 T HA 0.275 4.625 4.350 -0.001 0.000 0.284 75 T C 0.790 175.498 174.700 0.014 0.000 1.008 75 T CA -0.907 61.269 62.100 0.127 0.000 1.057 75 T CB 1.499 70.436 68.868 0.115 0.000 1.018 75 T HN 0.530 nan 8.240 nan 0.000 0.493 76 K N 0.177 120.631 120.400 0.090 0.000 2.173 76 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 76 K C 1.820 178.370 176.600 -0.083 0.000 1.046 76 K CA 0.815 57.111 56.287 0.016 0.000 0.929 76 K CB -0.277 32.288 32.500 0.108 0.000 0.720 76 K HN 0.344 nan 8.250 nan 0.000 0.453 77 L N 1.721 122.928 121.223 -0.027 0.000 2.072 77 L HA -0.135 4.205 4.340 -0.001 0.000 0.205 77 L C 1.962 178.799 176.870 -0.055 0.000 1.079 77 L CA 1.789 56.621 54.840 -0.012 0.000 0.752 77 L CB -0.723 41.364 42.059 0.047 0.000 0.906 77 L HN 0.232 nan 8.230 nan 0.000 0.436 78 E N -0.986 119.166 120.200 -0.080 0.000 2.031 78 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 78 E C 2.177 178.519 176.600 -0.430 0.000 0.994 78 E CA 1.240 57.546 56.400 -0.158 0.000 0.800 78 E CB -0.201 29.417 29.700 -0.136 0.000 0.752 78 E HN 0.256 nan 8.360 nan 0.000 0.447 79 V N 1.861 121.474 119.914 -0.501 0.000 2.252 79 V HA -0.299 3.820 4.120 -0.001 0.000 0.249 79 V C 2.375 178.207 176.094 -0.436 0.000 1.056 79 V CA 1.829 63.746 62.300 -0.637 0.000 1.022 79 V CB -0.486 30.690 31.823 -1.079 0.000 0.641 79 V HN 0.241 nan 8.190 nan 0.000 0.445 80 I N -0.335 120.044 120.570 -0.317 0.000 2.194 80 I HA -0.297 3.872 4.170 -0.001 0.000 0.246 80 I C 2.541 178.561 176.117 -0.162 0.000 1.093 80 I CA 2.055 63.212 61.300 -0.238 0.000 1.355 80 I CB -0.535 37.344 38.000 -0.201 0.000 1.046 80 I HN 0.320 nan 8.210 nan 0.000 0.413 81 T N 0.666 115.145 114.554 -0.124 0.000 2.746 81 T HA -0.110 4.240 4.350 -0.001 0.000 0.267 81 T C 1.871 176.509 174.700 -0.102 0.000 1.039 81 T CA 1.352 63.423 62.100 -0.049 0.000 1.142 81 T CB -0.185 68.690 68.868 0.011 0.000 0.866 81 T HN 0.239 nan 8.240 nan 0.000 0.444 82 I N 0.641 121.065 120.570 -0.243 0.000 2.202 82 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 82 I C 2.432 178.481 176.117 -0.112 0.000 1.091 82 I CA 0.901 62.064 61.300 -0.228 0.000 1.368 82 I CB -0.267 37.509 38.000 -0.374 0.000 1.058 82 I HN 0.200 nan 8.210 nan 0.000 0.410 83 M N 0.101 119.609 119.600 -0.152 0.000 2.149 83 M HA -0.248 4.231 4.480 -0.001 0.000 0.261 83 M C 2.209 178.438 176.300 -0.117 0.000 1.064 83 M CA 1.637 56.874 55.300 -0.106 0.000 1.102 83 M CB -1.324 31.161 32.600 -0.192 0.000 1.369 83 M HN 0.328 nan 8.290 nan 0.000 0.408 84 E N -0.345 119.770 120.200 -0.143 0.000 2.150 84 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 84 E C 1.908 178.537 176.600 0.049 0.000 0.985 84 E CA 0.851 57.187 56.400 -0.106 0.000 0.814 84 E CB 0.255 29.953 29.700 -0.004 0.000 0.752 84 E HN 0.399 nan 8.360 nan 0.000 0.466 85 Q N 0.031 119.881 119.800 0.085 0.000 2.137 85 Q HA -0.000 4.339 4.340 -0.001 0.000 0.198 85 Q C 2.076 178.259 176.000 0.304 0.000 0.960 85 Q CA 1.206 57.121 55.803 0.186 0.000 0.847 85 Q CB -0.300 28.512 28.738 0.123 0.000 0.915 85 Q HN 0.366 nan 8.270 nan 0.000 0.448 86 A N 0.253 123.218 122.820 0.241 0.000 1.908 86 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 86 A C 1.866 179.640 177.584 0.318 0.000 1.181 86 A CA 1.295 53.487 52.037 0.257 0.000 0.627 86 A CB -0.757 18.361 19.000 0.196 0.000 0.818 86 A HN 0.255 nan 8.150 nan 0.000 0.445 87 F N -0.239 119.721 119.950 0.016 0.000 2.134 87 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 87 F C 2.756 178.535 175.800 -0.035 0.000 1.097 87 F CA 0.605 58.561 58.000 -0.074 0.000 1.264 87 F CB -1.161 37.725 39.000 -0.190 0.000 1.001 87 F HN 0.266 nan 8.300 nan 0.000 0.479 88 C N -1.217 118.212 119.300 0.215 0.000 2.429 88 C HA -0.218 4.242 4.460 -0.001 0.000 0.277 88 C C 2.665 177.695 174.990 0.067 0.000 1.262 88 C CA 0.802 59.891 59.018 0.118 0.000 1.733 88 C CB -1.355 26.476 27.740 0.151 0.000 2.010 88 C HN 0.557 nan 8.230 nan 0.000 0.483 89 Y N 1.457 121.730 120.300 -0.045 0.000 2.114 89 Y HA -0.138 4.412 4.550 -0.000 0.000 0.284 89 Y C 2.205 178.032 175.900 -0.122 0.000 1.143 89 Y CA 1.605 59.557 58.100 -0.245 0.000 1.135 89 Y CB -0.546 37.694 38.460 -0.368 0.000 0.980 89 Y HN 0.203 nan 8.280 nan 0.000 0.499 90 L N 0.349 121.662 121.223 0.150 0.000 2.042 90 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 90 L C 2.260 179.111 176.870 -0.031 0.000 1.076 90 L CA 1.791 56.682 54.840 0.084 0.000 0.749 90 L CB -0.838 41.278 42.059 0.096 0.000 0.893 90 L HN 0.277 nan 8.230 nan 0.000 0.432 91 N N 0.305 118.958 118.700 -0.078 0.000 2.258 91 N HA -0.160 4.580 4.740 -0.001 0.000 0.187 91 N C 1.682 177.153 175.510 -0.065 0.000 1.012 91 N CA 1.299 54.307 53.050 -0.069 0.000 0.870 91 N CB -0.132 38.318 38.487 -0.062 0.000 0.977 91 N HN 0.305 nan 8.380 nan 0.000 0.434 92 G N -0.977 107.743 108.800 -0.134 0.000 2.712 92 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.212 92 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.212 92 G C 1.563 176.356 174.900 -0.178 0.000 1.142 92 G CA 0.240 45.239 45.100 -0.169 0.000 0.789 92 G HN 0.126 nan 8.290 nan 0.000 0.535 93 K N -0.059 120.240 120.400 -0.167 0.000 2.128 93 K HA 0.175 4.494 4.320 -0.001 0.000 0.202 93 K C 0.457 177.016 176.600 -0.068 0.000 1.050 93 K CA 0.350 56.565 56.287 -0.121 0.000 0.966 93 K CB 0.332 32.785 32.500 -0.079 0.000 0.759 93 K HN 0.149 nan 8.250 nan 0.000 0.454 94 S N 0.528 116.214 115.700 -0.023 0.000 2.590 94 S HA 0.313 4.783 4.470 -0.001 0.000 0.286 94 S C -2.984 171.679 174.600 0.105 0.000 1.147 94 S CA -1.193 56.997 58.200 -0.016 0.000 0.963 94 S CB 1.247 64.350 63.200 -0.161 0.000 1.124 94 S HN -0.236 nan 8.310 nan 0.000 0.458 95 P HA 0.110 nan 4.420 nan 0.000 0.260 95 P C -0.760 176.600 177.300 0.100 0.000 1.172 95 P CA 0.383 63.520 63.100 0.061 0.000 0.760 95 P CB -0.036 31.694 31.700 0.050 0.000 0.773 96 I N 3.069 123.613 120.570 -0.044 0.000 2.342 96 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 96 I C 1.189 177.277 176.117 -0.049 0.000 1.010 96 I CA -0.777 60.399 61.300 -0.206 0.000 1.308 96 I CB 0.515 38.162 38.000 -0.589 0.000 1.400 96 I HN 0.236 nan 8.210 nan 0.000 0.488 97 K N 5.281 125.697 120.400 0.027 0.000 2.466 97 K HA 0.004 4.324 4.320 -0.001 0.000 0.278 97 K C 1.060 177.752 176.600 0.152 0.000 1.048 97 K CA 1.099 57.440 56.287 0.090 0.000 1.088 97 K CB 0.091 32.642 32.500 0.086 0.000 0.884 97 K HN 1.000 nan 8.250 nan 0.000 0.478 98 G N 2.150 111.017 108.800 0.112 0.000 2.148 98 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.254 98 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.254 98 G C -0.252 174.621 174.900 -0.046 0.000 0.981 98 G CA 0.155 45.298 45.100 0.071 0.000 0.670 98 G HN 0.490 nan 8.290 nan 0.000 0.528 99 V N 0.675 120.553 119.914 -0.060 0.000 2.495 99 V HA 0.840 4.960 4.120 -0.001 0.000 0.298 99 V C -0.213 175.808 176.094 -0.122 0.000 1.031 99 V CA -0.845 61.357 62.300 -0.163 0.000 0.871 99 V CB 1.362 33.131 31.823 -0.089 0.000 0.988 99 V HN 0.315 nan 8.190 nan 0.000 0.432 100 F N 2.884 122.813 119.950 -0.035 0.000 2.577 100 F HA 0.787 5.314 4.527 -0.001 0.000 0.318 100 F C -0.241 175.317 175.800 -0.404 0.000 1.065 100 F CA -1.467 56.484 58.000 -0.081 0.000 0.929 100 F CB 1.575 40.641 39.000 0.110 0.000 1.237 100 F HN 0.126 nan 8.300 nan 0.000 0.468 101 V N 2.884 122.723 119.914 -0.126 0.000 2.417 101 V HA 0.522 4.642 4.120 -0.001 0.000 0.291 101 V C -0.845 175.121 176.094 -0.214 0.000 1.024 101 V CA -0.694 61.429 62.300 -0.295 0.000 0.861 101 V CB 1.212 32.986 31.823 -0.082 0.000 0.985 101 V HN 0.535 nan 8.190 nan 0.000 0.436 102 F N 1.805 121.832 119.950 0.129 0.000 2.538 102 F HA 0.625 5.152 4.527 -0.001 0.000 0.325 102 F C 0.138 175.980 175.800 0.071 0.000 1.066 102 F CA -1.394 56.663 58.000 0.095 0.000 0.946 102 F CB 1.103 40.159 39.000 0.094 0.000 1.199 102 F HN 0.337 nan 8.300 nan 0.000 0.473 103 D N 0.632 121.179 120.400 0.245 0.000 2.498 103 D HA 0.184 4.823 4.640 -0.001 0.000 0.247 103 D C -1.438 174.934 176.300 0.120 0.000 1.070 103 D CA -0.118 53.970 54.000 0.147 0.000 0.842 103 D CB 2.218 43.081 40.800 0.105 0.000 1.361 103 D HN 0.581 nan 8.370 nan 0.000 0.484 104 D N 2.814 123.270 120.400 0.093 0.000 2.739 104 D HA 0.126 4.766 4.640 -0.001 0.000 0.335 104 D C -0.997 175.333 176.300 0.049 0.000 1.216 104 D CA -0.214 53.825 54.000 0.065 0.000 0.808 104 D CB -0.121 40.714 40.800 0.059 0.000 1.121 104 D HN 0.468 nan 8.370 nan 0.000 0.499 105 E N -0.368 119.861 120.200 0.048 0.000 3.783 105 E HA -0.134 4.216 4.350 -0.001 0.000 0.154 105 E C 0.980 177.606 176.600 0.044 0.000 1.748 105 E CA 0.446 56.870 56.400 0.040 0.000 0.854 105 E CB -1.169 28.549 29.700 0.029 0.000 1.075 105 E HN 0.583 nan 8.360 nan 0.000 0.360 106 G N 1.870 110.701 108.800 0.052 0.000 2.270 106 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.268 106 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.268 106 G C 0.220 175.158 174.900 0.064 0.000 0.982 106 G CA 1.176 46.311 45.100 0.059 0.000 0.628 106 G HN 0.319 nan 8.290 nan 0.000 0.544 107 K N 1.756 122.192 120.400 0.060 0.000 2.266 107 K HA 0.532 4.852 4.320 -0.001 0.000 0.274 107 K C 0.135 176.782 176.600 0.078 0.000 1.090 107 K CA -0.131 56.192 56.287 0.061 0.000 0.925 107 K CB 1.110 33.637 32.500 0.046 0.000 1.225 107 K HN 0.471 nan 8.250 nan 0.000 0.458 108 E N 1.162 121.413 120.200 0.085 0.000 2.277 108 E HA 0.383 4.732 4.350 -0.001 0.000 0.274 108 E C -0.557 176.079 176.600 0.060 0.000 1.022 108 E CA -0.572 55.876 56.400 0.081 0.000 0.853 108 E CB 1.404 31.159 29.700 0.092 0.000 1.086 108 E HN 0.620 nan 8.360 nan 0.000 0.397 109 S N -0.097 115.617 115.700 0.024 0.000 2.564 109 S HA 0.550 5.019 4.470 -0.001 0.000 0.274 109 S C -0.377 174.102 174.600 -0.201 0.000 1.124 109 S CA -1.104 57.091 58.200 -0.009 0.000 0.869 109 S CB 1.175 64.431 63.200 0.094 0.000 1.105 109 S HN 0.361 nan 8.310 nan 0.000 0.472 110 V N -0.106 119.715 119.914 -0.156 0.000 2.863 110 V HA 0.594 4.713 4.120 -0.001 0.000 0.307 110 V C 0.183 176.169 176.094 -0.179 0.000 1.061 110 V CA -1.163 60.970 62.300 -0.279 0.000 1.024 110 V CB 0.666 32.408 31.823 -0.135 0.000 1.049 110 V HN 1.030 nan 8.190 nan 0.000 0.471 111 N N 1.790 120.356 118.700 -0.223 0.000 2.374 111 N HA -0.098 4.641 4.740 -0.001 0.000 0.241 111 N C 0.479 176.163 175.510 0.290 0.000 1.262 111 N CA 0.100 53.377 53.050 0.377 0.000 0.880 111 N CB 0.297 38.848 38.487 0.106 0.000 1.105 111 N HN 0.886 nan 8.380 nan 0.000 0.438 112 F N 2.105 122.219 119.950 0.274 0.000 2.091 112 F HA -0.248 4.279 4.527 -0.001 0.000 0.299 112 F C 1.956 177.876 175.800 0.200 0.000 1.103 112 F CA 1.468 59.603 58.000 0.225 0.000 1.228 112 F CB -0.457 38.642 39.000 0.165 0.000 0.984 112 F HN 0.280 nan 8.300 nan 0.000 0.477 113 V N 0.636 120.478 119.914 -0.119 0.000 2.332 113 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 113 V C 2.761 178.743 176.094 -0.186 0.000 1.055 113 V CA 1.974 64.130 62.300 -0.239 0.000 1.038 113 V CB -1.732 30.058 31.823 -0.055 0.000 0.651 113 V HN 0.536 nan 8.190 nan 0.000 0.450 114 A N -0.699 122.087 122.820 -0.057 0.000 1.897 114 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 114 A C 2.098 179.656 177.584 -0.042 0.000 1.181 114 A CA 1.685 53.774 52.037 0.086 0.000 0.620 114 A CB -0.661 18.378 19.000 0.065 0.000 0.821 114 A HN 0.535 nan 8.150 nan 0.000 0.443 115 F N 1.337 121.167 119.950 -0.200 0.000 2.171 115 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 115 F C 1.864 177.524 175.800 -0.234 0.000 1.090 115 F CA 1.899 59.779 58.000 -0.199 0.000 1.293 115 F CB -0.299 38.654 39.000 -0.078 0.000 1.013 115 F HN 0.292 nan 8.300 nan 0.000 0.486 116 N N 0.378 118.838 118.700 -0.400 0.000 2.188 116 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 116 N C 1.654 176.966 175.510 -0.330 0.000 1.018 116 N CA 1.461 54.233 53.050 -0.463 0.000 0.858 116 N CB -0.107 37.950 38.487 -0.717 0.000 0.989 116 N HN 0.310 nan 8.380 nan 0.000 0.426 117 K N -0.108 120.151 120.400 -0.236 0.000 2.103 117 K HA 0.008 4.328 4.320 -0.001 0.000 0.204 117 K C 1.945 178.468 176.600 -0.128 0.000 1.052 117 K CA 0.787 56.983 56.287 -0.152 0.000 0.945 117 K CB -0.047 32.364 32.500 -0.147 0.000 0.722 117 K HN 0.240 nan 8.250 nan 0.000 0.443 118 I N 1.209 121.663 120.570 -0.194 0.000 2.163 118 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 118 I C 2.325 178.265 176.117 -0.296 0.000 1.085 118 I CA 1.382 62.522 61.300 -0.267 0.000 1.347 118 I CB -0.547 37.163 38.000 -0.485 0.000 1.044 118 I HN 0.162 nan 8.210 nan 0.000 0.408 119 T N 0.142 114.422 114.554 -0.457 0.000 2.652 119 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 119 T C 1.561 176.148 174.700 -0.188 0.000 1.039 119 T CA 1.856 63.722 62.100 -0.389 0.000 1.153 119 T CB -0.338 68.237 68.868 -0.490 0.000 0.863 119 T HN 0.298 nan 8.240 nan 0.000 0.428 120 D N 0.549 120.852 120.400 -0.162 0.000 2.104 120 D HA -0.075 4.564 4.640 -0.001 0.000 0.194 120 D C 2.234 178.507 176.300 -0.045 0.000 0.994 120 D CA 0.718 54.667 54.000 -0.084 0.000 0.830 120 D CB -0.623 40.126 40.800 -0.084 0.000 0.959 120 D HN 0.180 nan 8.370 nan 0.000 0.452 121 V N 1.283 121.172 119.914 -0.040 0.000 2.343 121 V HA -0.202 3.917 4.120 -0.001 0.000 0.247 121 V C 2.376 178.504 176.094 0.056 0.000 1.051 121 V CA 0.952 63.262 62.300 0.017 0.000 1.036 121 V CB -0.241 31.612 31.823 0.050 0.000 0.654 121 V HN 0.201 nan 8.190 nan 0.000 0.451 122 I N 0.556 121.145 120.570 0.031 0.000 2.252 122 I HA -0.148 4.021 4.170 -0.001 0.000 0.245 122 I C 2.239 178.435 176.117 0.132 0.000 1.102 122 I CA 1.358 62.716 61.300 0.096 0.000 1.385 122 I CB -1.501 36.480 38.000 -0.032 0.000 1.064 122 I HN 0.375 nan 8.210 nan 0.000 0.414 123 N N 1.237 119.969 118.700 0.054 0.000 2.289 123 N HA -0.158 4.582 4.740 -0.001 0.000 0.184 123 N C 1.406 176.958 175.510 0.071 0.000 1.016 123 N CA 0.827 53.915 53.050 0.062 0.000 0.872 123 N CB -0.416 38.086 38.487 0.025 0.000 0.973 123 N HN 0.476 nan 8.380 nan 0.000 0.433 124 N N 0.265 119.002 118.700 0.063 0.000 2.461 124 N HA 0.085 4.824 4.740 -0.001 0.000 0.188 124 N C -0.264 175.281 175.510 0.057 0.000 1.134 124 N CA 0.064 53.143 53.050 0.049 0.000 0.878 124 N CB 0.624 39.131 38.487 0.033 0.000 0.972 124 N HN 0.198 nan 8.380 nan 0.000 0.456 125 I N 1.107 121.738 120.570 0.101 0.000 2.336 125 I HA 0.091 4.261 4.170 -0.001 0.000 0.292 125 I C 0.706 176.822 176.117 -0.002 0.000 0.991 125 I CA -0.219 61.117 61.300 0.059 0.000 1.227 125 I CB 1.525 39.606 38.000 0.135 0.000 1.366 125 I HN -0.181 nan 8.210 nan 0.000 0.466 126 E N 3.578 123.733 120.200 -0.076 0.000 2.501 126 E HA 0.122 4.472 4.350 -0.001 0.000 0.201 126 E C -0.307 176.173 176.600 -0.200 0.000 1.016 126 E CA -0.022 56.321 56.400 -0.094 0.000 0.920 126 E CB 0.179 29.853 29.700 -0.043 0.000 1.023 126 E HN 0.552 nan 8.360 nan 0.000 0.474 127 D N 1.828 122.030 120.400 -0.330 0.000 2.384 127 D HA 0.018 4.658 4.640 -0.001 0.000 0.244 127 D C 0.831 176.771 176.300 -0.600 0.000 1.251 127 D CA 0.107 53.870 54.000 -0.394 0.000 0.961 127 D CB 0.639 41.206 40.800 -0.389 0.000 1.116 127 D HN 0.033 nan 8.370 nan 0.000 0.484 128 Q N -0.464 119.075 119.800 -0.435 0.000 2.259 128 Q HA 0.336 4.676 4.340 -0.001 0.000 0.246 128 Q C -0.876 174.857 176.000 -0.444 0.000 0.920 128 Q CA -0.695 54.882 55.803 -0.376 0.000 0.895 128 Q CB 0.655 29.307 28.738 -0.144 0.000 1.220 128 Q HN 0.368 nan 8.270 nan 0.000 0.439 129 W N 2.432 123.744 121.300 0.020 0.000 2.507 129 W HA 0.262 4.921 4.660 -0.001 0.000 0.334 129 W C -0.146 176.378 176.519 0.008 0.000 1.165 129 W CA -0.427 56.928 57.345 0.016 0.000 1.460 129 W CB 0.604 30.078 29.460 0.023 0.000 1.404 129 W HN 0.597 nan 8.180 nan 0.000 0.435 130 S N 0.463 116.271 115.700 0.181 0.000 2.718 130 S HA 0.367 4.836 4.470 -0.001 0.000 0.300 130 S C 0.610 175.266 174.600 0.093 0.000 1.117 130 S CA -1.007 57.246 58.200 0.088 0.000 1.002 130 S CB 1.823 65.028 63.200 0.008 0.000 1.092 130 S HN 0.240 nan 8.310 nan 0.000 0.542 131 V N 1.054 120.977 119.914 0.015 0.000 2.407 131 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 131 V C 2.832 178.962 176.094 0.059 0.000 1.055 131 V CA 2.418 64.700 62.300 -0.030 0.000 1.049 131 V CB -0.931 30.754 31.823 -0.229 0.000 0.662 131 V HN 0.927 nan 8.190 nan 0.000 0.455 132 R N 0.642 121.155 120.500 0.022 0.000 2.081 132 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 132 R C 2.275 178.579 176.300 0.006 0.000 1.131 132 R CA 1.883 57.982 56.100 -0.002 0.000 0.960 132 R CB -0.488 29.787 30.300 -0.042 0.000 0.856 132 R HN 0.337 nan 8.270 nan 0.000 0.436 133 R N 0.173 120.703 120.500 0.050 0.000 2.115 133 R HA 0.064 4.404 4.340 -0.001 0.000 0.230 133 R C 1.963 178.415 176.300 0.253 0.000 1.111 133 R CA 1.375 57.525 56.100 0.083 0.000 0.976 133 R CB -0.422 29.890 30.300 0.020 0.000 0.870 133 R HN 0.378 nan 8.270 nan 0.000 0.445 134 L N -0.676 120.723 121.223 0.292 0.000 2.156 134 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 134 L C 2.352 179.308 176.870 0.143 0.000 1.095 134 L CA 1.070 56.061 54.840 0.253 0.000 0.770 134 L CB -0.286 41.891 42.059 0.197 0.000 0.914 134 L HN 0.230 nan 8.230 nan 0.000 0.439 135 M N -0.964 118.690 119.600 0.090 0.000 2.123 135 M HA -0.201 4.279 4.480 -0.001 0.000 0.263 135 M C 2.345 178.627 176.300 -0.031 0.000 1.069 135 M CA 1.736 57.041 55.300 0.007 0.000 1.133 135 M CB -0.238 32.351 32.600 -0.019 0.000 1.356 135 M HN 0.256 nan 8.290 nan 0.000 0.415 136 Q N -0.112 119.645 119.800 -0.072 0.000 2.119 136 Q HA -0.110 4.230 4.340 -0.001 0.000 0.201 136 Q C 2.169 178.237 176.000 0.114 0.000 0.972 136 Q CA 1.560 57.268 55.803 -0.158 0.000 0.847 136 Q CB -0.282 28.063 28.738 -0.655 0.000 0.903 136 Q HN 0.554 nan 8.270 nan 0.000 0.433 137 A N 0.942 123.874 122.820 0.187 0.000 1.873 137 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 137 A C 2.049 179.775 177.584 0.238 0.000 1.186 137 A CA 1.079 53.275 52.037 0.265 0.000 0.616 137 A CB -0.606 18.596 19.000 0.337 0.000 0.823 137 A HN 0.326 nan 8.150 nan 0.000 0.442 138 L N 0.074 121.414 121.223 0.195 0.000 1.994 138 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 138 L C 2.395 179.446 176.870 0.302 0.000 1.071 138 L CA 2.559 57.537 54.840 0.230 0.000 0.745 138 L CB -1.204 40.950 42.059 0.158 0.000 0.892 138 L HN 0.294 nan 8.230 nan 0.000 0.431 139 G N -2.177 106.742 108.800 0.199 0.000 2.414 139 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.215 139 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.215 139 G C 1.324 176.489 174.900 0.441 0.000 1.188 139 G CA 1.175 46.426 45.100 0.251 0.000 0.783 139 G HN 0.459 nan 8.290 nan 0.000 0.537 140 T N 0.446 115.198 114.554 0.330 0.000 2.988 140 T HA 0.051 4.401 4.350 -0.001 0.000 0.240 140 T C 1.922 176.795 174.700 0.289 0.000 1.014 140 T CA 0.877 63.185 62.100 0.347 0.000 1.155 140 T CB -0.170 68.948 68.868 0.417 0.000 0.872 140 T HN 0.100 nan 8.240 nan 0.000 0.440 141 D N 1.351 121.920 120.400 0.283 0.000 2.144 141 D HA 0.008 4.648 4.640 -0.001 0.000 0.199 141 D C 1.957 178.393 176.300 0.226 0.000 0.984 141 D CA 0.891 55.021 54.000 0.217 0.000 0.834 141 D CB -0.004 40.931 40.800 0.225 0.000 0.955 141 D HN 0.296 nan 8.370 nan 0.000 0.465 142 L N 0.146 121.545 121.223 0.293 0.000 2.255 142 L HA -0.005 4.335 4.340 -0.001 0.000 0.196 142 L C 2.448 179.594 176.870 0.459 0.000 1.202 142 L CA -0.076 54.997 54.840 0.388 0.000 0.819 142 L CB -0.287 42.032 42.059 0.433 0.000 1.006 142 L HN -0.114 nan 8.230 nan 0.000 0.480 143 I N 0.080 120.879 120.570 0.382 0.000 2.052 143 I HA -0.289 3.881 4.170 -0.001 0.000 0.235 143 I C 2.581 178.836 176.117 0.229 0.000 1.046 143 I CA 1.606 63.036 61.300 0.216 0.000 1.308 143 I CB -1.066 36.925 38.000 -0.014 0.000 1.031 143 I HN 0.089 nan 8.210 nan 0.000 0.395 144 V N 1.549 121.650 119.914 0.311 0.000 2.255 144 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 144 V C 2.227 178.413 176.094 0.154 0.000 1.051 144 V CA 2.113 64.569 62.300 0.261 0.000 1.018 144 V CB -0.849 31.203 31.823 0.381 0.000 0.641 144 V HN 0.428 nan 8.190 nan 0.000 0.445 145 N N 0.219 119.013 118.700 0.158 0.000 2.270 145 N HA -0.061 4.679 4.740 -0.001 0.000 0.181 145 N C 1.433 176.958 175.510 0.025 0.000 1.016 145 N CA 1.089 54.184 53.050 0.076 0.000 0.870 145 N CB -0.222 38.312 38.487 0.078 0.000 0.979 145 N HN 0.519 nan 8.380 nan 0.000 0.431 146 N N -1.538 117.194 118.700 0.053 0.000 2.166 146 N HA 0.177 4.917 4.740 -0.001 0.000 0.213 146 N C 0.196 175.483 175.510 -0.371 0.000 1.222 146 N CA 0.096 53.049 53.050 -0.162 0.000 0.900 146 N CB 0.716 39.089 38.487 -0.190 0.000 1.055 146 N HN 0.120 nan 8.380 nan 0.000 0.515 147 F N 0.360 120.300 119.950 -0.017 0.000 2.495 147 F HA 0.272 4.798 4.527 -0.001 0.000 0.272 147 F C 0.038 175.792 175.800 -0.076 0.000 0.919 147 F CA -0.028 57.936 58.000 -0.060 0.000 1.178 147 F CB 0.778 39.709 39.000 -0.115 0.000 1.030 147 F HN -0.248 nan 8.300 nan 0.000 0.777 148 D N -0.259 120.203 120.400 0.104 0.000 2.354 148 D HA 0.133 4.773 4.640 -0.001 0.000 0.230 148 D C 0.504 176.839 176.300 0.058 0.000 1.361 148 D CA -0.250 53.782 54.000 0.053 0.000 0.992 148 D CB 1.030 41.862 40.800 0.054 0.000 1.409 148 D HN 0.104 nan 8.370 nan 0.000 0.573 149 R N 3.231 123.763 120.500 0.054 0.000 2.200 149 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 149 R C 0.758 177.214 176.300 0.260 0.000 1.127 149 R CA 1.123 57.269 56.100 0.076 0.000 0.989 149 R CB 0.155 30.377 30.300 -0.130 0.000 0.869 149 R HN 0.350 nan 8.270 nan 0.000 0.459 150 M N -0.591 119.110 119.600 0.168 0.000 2.356 150 M HA 0.030 4.509 4.480 -0.001 0.000 0.262 150 M C 0.635 176.979 176.300 0.075 0.000 1.097 150 M CA -0.089 55.318 55.300 0.179 0.000 0.991 150 M CB -0.346 32.331 32.600 0.128 0.000 1.450 150 M HN 0.078 nan 8.290 nan 0.000 0.495 151 Y N 0.282 120.457 120.300 -0.208 0.000 2.151 151 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 151 Y C 1.530 177.186 175.900 -0.405 0.000 1.166 151 Y CA 2.209 60.042 58.100 -0.445 0.000 1.163 151 Y CB -0.186 37.762 38.460 -0.852 0.000 0.974 151 Y HN 0.265 nan 8.280 nan 0.000 0.511 152 W N -1.971 119.453 121.300 0.206 0.000 2.584 152 W HA -0.009 4.651 4.660 -0.000 0.000 0.264 152 W C 2.193 178.821 176.519 0.182 0.000 1.264 152 W CA 0.678 58.119 57.345 0.160 0.000 1.306 152 W CB -0.546 29.028 29.460 0.189 0.000 1.110 152 W HN -0.240 nan 8.180 nan 0.000 0.606 153 V N 1.060 121.161 119.914 0.311 0.000 2.548 153 V HA -0.225 3.894 4.120 -0.001 0.000 0.249 153 V C 2.120 178.393 176.094 0.298 0.000 1.055 153 V CA 1.619 64.126 62.300 0.345 0.000 1.065 153 V CB -0.599 31.368 31.823 0.240 0.000 0.681 153 V HN 0.157 nan 8.190 nan 0.000 0.462 154 K N 0.037 120.480 120.400 0.072 0.000 2.097 154 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 154 K C 2.043 178.579 176.600 -0.108 0.000 1.049 154 K CA 1.246 57.496 56.287 -0.062 0.000 0.933 154 K CB -0.228 32.162 32.500 -0.185 0.000 0.717 154 K HN 0.368 nan 8.250 nan 0.000 0.442 155 L N 0.142 121.309 121.223 -0.094 0.000 2.156 155 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 155 L C 2.360 179.234 176.870 0.007 0.000 1.095 155 L CA 0.523 55.344 54.840 -0.030 0.000 0.770 155 L CB -0.406 41.696 42.059 0.071 0.000 0.914 155 L HN 0.127 nan 8.230 nan 0.000 0.439 156 F N 1.606 121.525 119.950 -0.052 0.000 2.075 156 F HA -0.208 4.319 4.527 -0.001 0.000 0.297 156 F C 2.445 178.113 175.800 -0.221 0.000 1.113 156 F CA 1.270 59.079 58.000 -0.318 0.000 1.218 156 F CB -0.631 38.389 39.000 0.034 0.000 0.984 156 F HN -0.034 nan 8.300 nan 0.000 0.472 157 A N 1.292 123.675 122.820 -0.729 0.000 1.908 157 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 157 A C 2.359 179.702 177.584 -0.401 0.000 1.181 157 A CA 2.065 53.677 52.037 -0.708 0.000 0.627 157 A CB -1.398 17.425 19.000 -0.295 0.000 0.818 157 A HN 0.569 nan 8.150 nan 0.000 0.445 158 L N -0.906 120.160 121.223 -0.262 0.000 2.131 158 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 158 L C 2.300 179.078 176.870 -0.153 0.000 1.092 158 L CA 1.650 56.391 54.840 -0.165 0.000 0.759 158 L CB -0.549 41.443 42.059 -0.112 0.000 0.903 158 L HN 0.456 nan 8.230 nan 0.000 0.435 159 D N -0.750 119.518 120.400 -0.220 0.000 2.120 159 D HA -0.244 4.395 4.640 -0.001 0.000 0.202 159 D C 2.115 178.379 176.300 -0.061 0.000 0.972 159 D CA 0.833 54.760 54.000 -0.122 0.000 0.837 159 D CB -0.067 40.572 40.800 -0.268 0.000 0.989 159 D HN 0.210 nan 8.370 nan 0.000 0.469 160 Y N 1.059 121.112 120.300 -0.412 0.000 2.151 160 Y HA -0.157 4.393 4.550 -0.001 0.000 0.284 160 Y C 1.875 177.673 175.900 -0.170 0.000 1.166 160 Y CA 1.485 59.283 58.100 -0.504 0.000 1.163 160 Y CB -0.504 37.396 38.460 -0.932 0.000 0.974 160 Y HN 0.057 nan 8.280 nan 0.000 0.511 161 L N -0.267 120.831 121.223 -0.208 0.000 2.265 161 L HA -0.190 4.149 4.340 -0.001 0.000 0.215 161 L C 1.532 178.419 176.870 0.029 0.000 1.117 161 L CA 1.286 56.087 54.840 -0.065 0.000 0.782 161 L CB -0.392 41.615 42.059 -0.086 0.000 0.914 161 L HN 0.146 nan 8.230 nan 0.000 0.441 162 D N -0.705 119.674 120.400 -0.035 0.000 2.333 162 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 162 D C 1.896 178.159 176.300 -0.062 0.000 0.984 162 D CA 0.745 54.724 54.000 -0.034 0.000 0.873 162 D CB 0.464 41.261 40.800 -0.004 0.000 0.935 162 D HN 0.062 nan 8.370 nan 0.000 0.521 163 K N -0.808 119.560 120.400 -0.053 0.000 2.391 163 K HA 0.124 4.444 4.320 -0.001 0.000 0.197 163 K C 1.440 177.976 176.600 -0.105 0.000 1.087 163 K CA -0.173 56.113 56.287 -0.001 0.000 1.012 163 K CB 0.150 32.794 32.500 0.240 0.000 0.925 163 K HN 0.062 nan 8.250 nan 0.000 0.547 164 F N 0.205 119.936 119.950 -0.365 0.000 2.202 164 F HA -0.097 4.429 4.527 -0.001 0.000 0.301 164 F C 0.845 176.549 175.800 -0.161 0.000 1.082 164 F CA 1.242 58.996 58.000 -0.411 0.000 1.313 164 F CB -0.529 37.977 39.000 -0.822 0.000 1.024 164 F HN -0.071 nan 8.300 nan 0.000 0.495 165 N N 0.564 118.579 118.700 -1.141 0.000 2.346 165 N HA 0.076 4.815 4.740 -0.001 0.000 0.225 165 N C -0.203 175.100 175.510 -0.345 0.000 1.144 165 N CA 0.045 52.635 53.050 -0.766 0.000 0.837 165 N CB 0.117 38.022 38.487 -0.970 0.000 1.069 165 N HN 0.448 nan 8.380 nan 0.000 0.487 166 S N -2.131 113.455 115.700 -0.191 0.000 2.758 166 S HA 0.414 4.884 4.470 -0.001 0.000 0.292 166 S C 1.175 175.724 174.600 -0.085 0.000 1.131 166 S CA -0.758 57.379 58.200 -0.104 0.000 0.997 166 S CB 1.498 64.696 63.200 -0.005 0.000 1.111 166 S HN 0.047 nan 8.310 nan 0.000 0.552 167 G N -0.580 108.108 108.800 -0.188 0.000 3.210 167 G HA2 0.227 4.186 3.960 -0.001 0.000 0.220 167 G HA3 0.227 4.186 3.960 -0.001 0.000 0.220 167 G C -0.520 174.257 174.900 -0.205 0.000 1.200 167 G CA -0.115 44.865 45.100 -0.200 0.000 0.834 167 G HN 0.544 nan 8.290 nan 0.000 0.524 168 Y N -0.469 119.843 120.300 0.018 0.000 2.301 168 Y HA 0.231 4.781 4.550 -0.001 0.000 0.325 168 Y C 1.330 177.236 175.900 0.009 0.000 1.203 168 Y CA -1.003 57.123 58.100 0.043 0.000 1.255 168 Y CB 1.345 39.864 38.460 0.097 0.000 1.232 168 Y HN 0.032 nan 8.280 nan 0.000 0.501 169 D N 0.574 121.061 120.400 0.145 0.000 2.162 169 D HA -0.096 4.544 4.640 -0.001 0.000 0.203 169 D C -0.771 175.320 176.300 -0.348 0.000 0.967 169 D CA 1.368 55.276 54.000 -0.154 0.000 0.840 169 D CB 0.139 40.834 40.800 -0.174 0.000 0.972 169 D HN 0.431 nan 8.370 nan 0.000 0.482 170 Y N -1.531 118.885 120.300 0.194 0.000 2.545 170 Y HA 0.410 4.960 4.550 -0.001 0.000 0.348 170 Y C -1.056 174.961 175.900 0.196 0.000 1.002 170 Y CA -1.228 56.968 58.100 0.160 0.000 1.039 170 Y CB 1.551 40.044 38.460 0.055 0.000 1.271 170 Y HN -0.230 nan 8.280 nan 0.000 0.467 171 Y N 3.965 124.425 120.300 0.268 0.000 2.332 171 Y HA 0.610 5.160 4.550 -0.000 0.000 0.326 171 Y C -1.545 174.428 175.900 0.122 0.000 0.978 171 Y CA -1.320 56.894 58.100 0.189 0.000 1.205 171 Y CB 0.610 39.248 38.460 0.297 0.000 1.131 171 Y HN 0.416 nan 8.280 nan 0.000 0.462 172 I N 7.484 128.040 120.570 -0.024 0.000 2.377 172 I HA 0.358 4.528 4.170 -0.001 0.000 0.293 172 I C -0.753 175.229 176.117 -0.224 0.000 0.987 172 I CA -0.964 60.282 61.300 -0.091 0.000 1.185 172 I CB 1.439 39.362 38.000 -0.127 0.000 1.341 172 I HN 0.328 nan 8.210 nan 0.000 0.455 173 V N 8.926 128.622 119.914 -0.364 0.000 2.304 173 V HA 0.261 4.380 4.120 -0.001 0.000 0.278 173 V C -1.654 174.169 176.094 -0.452 0.000 1.018 173 V CA -0.906 61.059 62.300 -0.559 0.000 0.814 173 V CB 1.553 32.666 31.823 -1.182 0.000 1.021 173 V HN 0.600 nan 8.190 nan 0.000 0.440 174 P HA 0.059 nan 4.420 nan 0.000 0.234 174 P C 0.434 177.645 177.300 -0.149 0.000 1.175 174 P CA 0.622 63.611 63.100 -0.184 0.000 0.801 174 P CB 0.375 31.989 31.700 -0.143 0.000 0.891 175 D N -1.287 119.013 120.400 -0.166 0.000 2.643 175 D HA 0.059 4.698 4.640 -0.001 0.000 0.244 175 D C -0.290 175.959 176.300 -0.085 0.000 1.257 175 D CA -0.353 53.577 54.000 -0.117 0.000 0.831 175 D CB -1.035 39.687 40.800 -0.129 0.000 1.043 175 D HN -0.166 nan 8.370 nan 0.000 0.488 176 T N 0.601 115.119 114.554 -0.060 0.000 2.916 176 T HA 0.211 4.560 4.350 -0.001 0.000 0.303 176 T C 0.991 175.699 174.700 0.012 0.000 1.025 176 T CA -0.031 62.074 62.100 0.009 0.000 1.142 176 T CB 1.612 70.551 68.868 0.118 0.000 0.947 176 T HN 0.121 nan 8.240 nan 0.000 0.544 177 R N 0.625 121.136 120.500 0.018 0.000 2.521 177 R HA 0.154 4.494 4.340 -0.001 0.000 0.289 177 R C 0.177 176.508 176.300 0.051 0.000 0.936 177 R CA -0.001 56.120 56.100 0.035 0.000 1.089 177 R CB 0.712 31.035 30.300 0.040 0.000 1.348 177 R HN 0.560 nan 8.270 nan 0.000 0.536 178 Q N -0.123 119.690 119.800 0.021 0.000 2.342 178 Q HA 0.122 4.462 4.340 -0.001 0.000 0.267 178 Q C -0.526 175.458 176.000 -0.026 0.000 1.038 178 Q CA -0.407 55.410 55.803 0.024 0.000 0.832 178 Q CB 2.253 31.000 28.738 0.016 0.000 1.323 178 Q HN -0.121 nan 8.270 nan 0.000 0.448 179 D N 1.295 121.730 120.400 0.058 0.000 2.104 179 D HA -0.226 4.414 4.640 -0.001 0.000 0.194 179 D C 1.765 178.090 176.300 0.042 0.000 0.994 179 D CA 1.821 55.856 54.000 0.058 0.000 0.830 179 D CB 0.185 41.039 40.800 0.089 0.000 0.959 179 D HN 0.716 nan 8.370 nan 0.000 0.452 180 H N 0.016 119.112 119.070 0.043 0.000 2.489 180 H HA -0.012 4.544 4.556 -0.001 0.000 0.293 180 H C 1.391 176.739 175.328 0.034 0.000 1.066 180 H CA 1.245 57.315 56.048 0.036 0.000 1.305 180 H CB -0.268 29.522 29.762 0.047 0.000 1.386 180 H HN 0.353 nan 8.280 nan 0.000 0.551 181 E N -0.259 119.710 120.200 -0.385 0.000 2.170 181 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 181 E C 2.049 178.549 176.600 -0.167 0.000 0.981 181 E CA 0.291 56.545 56.400 -0.243 0.000 0.830 181 E CB 0.125 29.698 29.700 -0.212 0.000 0.775 181 E HN 0.216 nan 8.360 nan 0.000 0.470 182 M N 1.270 120.789 119.600 -0.135 0.000 2.175 182 M HA -0.117 4.363 4.480 -0.001 0.000 0.264 182 M C 1.354 177.545 176.300 -0.182 0.000 1.063 182 M CA 1.336 56.537 55.300 -0.165 0.000 1.119 182 M CB -0.496 32.067 32.600 -0.062 0.000 1.377 182 M HN -0.024 nan 8.290 nan 0.000 0.415 183 D N 0.104 120.448 120.400 -0.093 0.000 2.104 183 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 183 D C 1.915 178.155 176.300 -0.100 0.000 0.994 183 D CA 1.853 55.815 54.000 -0.063 0.000 0.830 183 D CB -0.190 40.612 40.800 0.004 0.000 0.959 183 D HN 0.350 nan 8.370 nan 0.000 0.452 184 A N 1.095 123.854 122.820 -0.102 0.000 1.898 184 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 184 A C 2.348 179.806 177.584 -0.210 0.000 1.181 184 A CA 2.258 54.238 52.037 -0.095 0.000 0.620 184 A CB -0.756 18.232 19.000 -0.020 0.000 0.819 184 A HN 0.235 nan 8.150 nan 0.000 0.442 185 A N -0.100 122.447 122.820 -0.455 0.000 1.917 185 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 185 A C 2.274 179.575 177.584 -0.471 0.000 1.182 185 A CA 1.739 53.276 52.037 -0.833 0.000 0.633 185 A CB -0.505 17.439 19.000 -1.760 0.000 0.819 185 A HN 0.562 nan 8.150 nan 0.000 0.448 186 R N -0.856 119.451 120.500 -0.323 0.000 2.075 186 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 186 R C 2.538 178.767 176.300 -0.118 0.000 1.126 186 R CA 1.104 57.095 56.100 -0.182 0.000 0.963 186 R CB -0.490 29.737 30.300 -0.123 0.000 0.858 186 R HN 0.522 nan 8.270 nan 0.000 0.435 187 A N 1.248 124.006 122.820 -0.104 0.000 1.908 187 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 187 A C 2.013 179.559 177.584 -0.062 0.000 1.181 187 A CA 1.387 53.385 52.037 -0.065 0.000 0.627 187 A CB -0.412 18.559 19.000 -0.049 0.000 0.818 187 A HN 0.210 nan 8.150 nan 0.000 0.445 188 M N -0.999 118.552 119.600 -0.083 0.000 2.682 188 M HA 0.134 4.613 4.480 -0.001 0.000 0.235 188 M C 1.312 177.576 176.300 -0.060 0.000 1.114 188 M CA 0.759 56.020 55.300 -0.066 0.000 1.053 188 M CB -0.099 32.464 32.600 -0.063 0.000 1.599 188 M HN 0.666 nan 8.290 nan 0.000 0.520 189 G N 0.665 109.427 108.800 -0.062 0.000 2.143 189 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.249 189 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.249 189 G C 0.201 175.085 174.900 -0.026 0.000 0.981 189 G CA 0.057 45.138 45.100 -0.031 0.000 0.665 189 G HN 0.701 nan 8.290 nan 0.000 0.528 190 A N -0.072 122.700 122.820 -0.080 0.000 2.425 190 A HA 0.640 4.959 4.320 -0.001 0.000 0.242 190 A C 0.755 178.331 177.584 -0.014 0.000 1.077 190 A CA 1.147 53.162 52.037 -0.037 0.000 0.781 190 A CB 0.375 19.274 19.000 -0.168 0.000 1.020 190 A HN 0.776 nan 8.150 nan 0.000 0.494 191 T N 2.059 116.644 114.554 0.051 0.000 2.728 191 T HA 0.409 4.758 4.350 -0.001 0.000 0.296 191 T C -0.172 174.549 174.700 0.036 0.000 0.940 191 T CA -0.149 61.976 62.100 0.043 0.000 1.013 191 T CB 0.530 69.441 68.868 0.072 0.000 0.912 191 T HN 0.384 nan 8.240 nan 0.000 0.484 192 V N 6.161 126.068 119.914 -0.012 0.000 2.406 192 V HA 0.397 4.517 4.120 -0.001 0.000 0.272 192 V C 0.134 176.161 176.094 -0.111 0.000 1.043 192 V CA -0.566 61.692 62.300 -0.070 0.000 0.915 192 V CB 0.702 32.445 31.823 -0.133 0.000 0.988 192 V HN 0.766 nan 8.190 nan 0.000 0.466 193 I N 5.233 125.724 120.570 -0.131 0.000 2.355 193 I HA 0.402 4.571 4.170 -0.001 0.000 0.288 193 I C -0.171 175.848 176.117 -0.164 0.000 0.999 193 I CA -0.568 60.675 61.300 -0.095 0.000 1.163 193 I CB 1.010 38.983 38.000 -0.044 0.000 1.316 193 I HN 0.554 nan 8.210 nan 0.000 0.454 194 H N 5.808 124.884 119.070 0.011 0.000 2.562 194 H HA 0.316 4.872 4.556 -0.001 0.000 0.314 194 H C -0.552 174.777 175.328 0.001 0.000 1.079 194 H CA -0.479 55.573 56.048 0.007 0.000 1.349 194 H CB 2.049 31.814 29.762 0.005 0.000 1.432 194 H HN 0.231 nan 8.280 nan 0.000 0.479 195 V N 5.353 125.323 119.914 0.094 0.000 2.328 195 V HA 0.131 4.251 4.120 -0.001 0.000 0.278 195 V C 0.263 176.388 176.094 0.052 0.000 1.021 195 V CA -0.593 61.739 62.300 0.053 0.000 0.838 195 V CB 1.313 33.151 31.823 0.025 0.000 0.999 195 V HN 0.428 nan 8.190 nan 0.000 0.447 196 V N 5.951 125.889 119.914 0.040 0.000 2.495 196 V HA 0.500 4.619 4.120 -0.001 0.000 0.298 196 V C 0.141 176.238 176.094 0.005 0.000 1.031 196 V CA -0.758 61.556 62.300 0.023 0.000 0.871 196 V CB 2.070 33.903 31.823 0.017 0.000 0.988 196 V HN 0.789 nan 8.190 nan 0.000 0.432 197 R N 5.362 125.862 120.500 0.001 0.000 2.215 197 R HA 0.392 4.731 4.340 -0.001 0.000 0.336 197 R C -2.543 173.751 176.300 -0.010 0.000 0.996 197 R CA -1.926 54.169 56.100 -0.008 0.000 0.847 197 R CB 1.444 31.739 30.300 -0.009 0.000 1.127 197 R HN 0.447 nan 8.270 nan 0.000 0.465 198 P HA -0.114 nan 4.420 nan 0.000 0.255 198 P C -0.028 177.264 177.300 -0.013 0.000 1.151 198 P CA 0.943 64.035 63.100 -0.014 0.000 0.767 198 P CB 0.262 31.953 31.700 -0.015 0.000 0.736 199 G N 2.263 111.056 108.800 -0.013 0.000 2.325 199 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.274 199 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.274 199 G C -0.365 174.529 174.900 -0.010 0.000 0.921 199 G CA -0.077 45.016 45.100 -0.012 0.000 1.340 199 G HN 0.738 nan 8.290 nan 0.000 0.447 200 Q N -0.167 119.628 119.800 -0.008 0.000 2.456 200 Q HA 0.683 5.022 4.340 -0.001 0.000 0.284 200 Q C -0.750 175.248 176.000 -0.004 0.000 1.061 200 Q CA -1.036 54.763 55.803 -0.007 0.000 0.799 200 Q CB 1.884 30.618 28.738 -0.007 0.000 1.445 200 Q HN 0.487 nan 8.270 nan 0.000 0.411 201 K N 0.062 120.460 120.400 -0.003 0.000 2.512 201 K HA 0.529 4.849 4.320 -0.001 0.000 0.263 201 K C -1.252 175.347 176.600 -0.001 0.000 0.966 201 K CA -0.705 55.582 56.287 -0.000 0.000 0.851 201 K CB 1.629 34.129 32.500 -0.001 0.000 1.395 201 K HN 0.628 nan 8.250 nan 0.000 0.440 202 S N 0.001 115.703 115.700 0.003 0.000 2.489 202 S HA 0.221 4.690 4.470 -0.001 0.000 0.291 202 S C 0.600 175.201 174.600 0.001 0.000 1.151 202 S CA -0.912 57.289 58.200 0.001 0.000 1.082 202 S CB 1.172 64.374 63.200 0.004 0.000 1.019 202 S HN 0.687 nan 8.310 nan 0.000 0.492 203 N N 1.364 120.061 118.700 -0.004 0.000 2.635 203 N HA -0.108 4.632 4.740 -0.001 0.000 0.191 203 N C -0.486 175.023 175.510 -0.001 0.000 1.155 203 N CA 0.580 53.627 53.050 -0.006 0.000 0.927 203 N CB 0.124 38.603 38.487 -0.013 0.000 0.976 203 N HN 0.647 nan 8.380 nan 0.000 0.448 204 D N -0.364 120.041 120.400 0.009 0.000 2.198 204 D HA 0.047 4.686 4.640 -0.001 0.000 0.245 204 D C 1.061 177.387 176.300 0.044 0.000 1.079 204 D CA -0.081 53.933 54.000 0.024 0.000 0.854 204 D CB 1.656 42.471 40.800 0.026 0.000 1.148 204 D HN 0.182 nan 8.370 nan 0.000 0.456 205 T N -0.005 114.577 114.554 0.047 0.000 3.085 205 T HA -0.083 4.267 4.350 -0.001 0.000 0.263 205 T C 1.154 175.892 174.700 0.065 0.000 1.127 205 T CA 0.419 62.543 62.100 0.040 0.000 1.103 205 T CB -0.065 68.815 68.868 0.019 0.000 0.921 205 T HN 0.408 nan 8.240 nan 0.000 0.510 206 H N 0.945 120.015 119.070 -0.000 0.000 2.852 206 H HA 0.148 4.704 4.556 -0.001 0.000 0.362 206 H C 1.098 176.437 175.328 0.020 0.000 1.122 206 H CA 0.214 56.269 56.048 0.012 0.000 1.419 206 H CB 0.723 30.492 29.762 0.013 0.000 1.401 206 H HN 0.209 nan 8.280 nan 0.000 0.609 207 I N 2.974 123.532 120.570 -0.019 0.000 3.444 207 I HA -0.154 4.015 4.170 -0.001 0.000 0.287 207 I C 1.403 177.585 176.117 0.108 0.000 1.302 207 I CA 1.186 62.503 61.300 0.029 0.000 1.368 207 I CB -0.007 37.985 38.000 -0.014 0.000 1.048 207 I HN 0.543 nan 8.210 nan 0.000 0.487 208 T N -3.394 111.284 114.554 0.206 0.000 3.105 208 T HA 0.235 4.584 4.350 -0.001 0.000 0.253 208 T C 0.916 175.678 174.700 0.103 0.000 1.047 208 T CA -0.154 62.051 62.100 0.175 0.000 0.944 208 T CB 0.108 69.113 68.868 0.228 0.000 1.016 208 T HN 0.290 nan 8.240 nan 0.000 0.544 209 E N 0.495 120.758 120.200 0.105 0.000 2.641 209 E HA 0.483 4.833 4.350 -0.001 0.000 0.224 209 E C 0.411 177.039 176.600 0.047 0.000 0.951 209 E CA -0.115 56.323 56.400 0.063 0.000 1.102 209 E CB 1.114 30.857 29.700 0.072 0.000 1.091 209 E HN 0.633 nan 8.360 nan 0.000 0.507 210 A N 0.549 123.400 122.820 0.051 0.000 2.281 210 A HA 0.740 5.059 4.320 -0.001 0.000 0.329 210 A C 0.513 178.122 177.584 0.041 0.000 1.122 210 A CA -0.123 51.938 52.037 0.039 0.000 0.850 210 A CB 0.896 19.918 19.000 0.036 0.000 1.207 210 A HN 0.052 nan 8.150 nan 0.000 0.495 211 G N 0.109 108.930 108.800 0.035 0.000 2.339 211 G HA2 0.512 4.472 3.960 -0.001 0.000 0.287 211 G HA3 0.512 4.472 3.960 -0.001 0.000 0.287 211 G C -0.305 174.623 174.900 0.047 0.000 1.163 211 G CA -0.463 44.662 45.100 0.041 0.000 0.872 211 G HN 0.634 nan 8.290 nan 0.000 0.464 212 L N 3.581 124.850 121.223 0.077 0.000 2.371 212 L HA 0.292 4.631 4.340 -0.001 0.000 0.272 212 L C -1.598 175.317 176.870 0.074 0.000 1.124 212 L CA -1.693 53.204 54.840 0.095 0.000 0.816 212 L CB 1.108 43.251 42.059 0.140 0.000 1.129 212 L HN 0.349 nan 8.230 nan 0.000 0.448 213 P HA 0.155 nan 4.420 nan 0.000 0.271 213 P C -0.728 176.550 177.300 -0.038 0.000 1.216 213 P CA -0.218 62.872 63.100 -0.015 0.000 0.776 213 P CB 0.507 32.209 31.700 0.002 0.000 0.881 214 I N 3.793 124.221 120.570 -0.236 0.000 2.337 214 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 214 I C 1.115 177.193 176.117 -0.065 0.000 1.046 214 I CA -0.193 60.897 61.300 -0.350 0.000 1.324 214 I CB -0.088 37.638 38.000 -0.457 0.000 1.409 214 I HN 0.238 nan 8.210 nan 0.000 0.494 215 R N 3.172 123.698 120.500 0.043 0.000 2.691 215 R HA 0.346 4.685 4.340 -0.001 0.000 0.259 215 R C -0.603 175.715 176.300 0.031 0.000 1.048 215 R CA -1.040 55.076 56.100 0.027 0.000 1.086 215 R CB 1.048 31.369 30.300 0.035 0.000 1.166 215 R HN 0.462 nan 8.270 nan 0.000 0.526 216 D N -0.805 119.605 120.400 0.017 0.000 2.399 216 D HA 0.265 4.905 4.640 -0.001 0.000 0.241 216 D C 1.198 177.513 176.300 0.025 0.000 1.133 216 D CA 2.069 56.079 54.000 0.018 0.000 0.890 216 D CB 0.549 41.355 40.800 0.010 0.000 1.201 216 D HN 0.647 nan 8.370 nan 0.000 0.432 217 G N 2.518 111.335 108.800 0.029 0.000 2.317 217 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.227 217 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.227 217 G C 0.005 174.934 174.900 0.048 0.000 1.042 217 G CA 0.087 45.205 45.100 0.029 0.000 0.623 217 G HN 0.615 nan 8.290 nan 0.000 0.509 218 D N 1.554 122.000 120.400 0.076 0.000 2.455 218 D HA 0.464 5.104 4.640 -0.001 0.000 0.241 218 D C 1.198 177.575 176.300 0.128 0.000 1.138 218 D CA 0.243 54.325 54.000 0.138 0.000 0.877 218 D CB 0.754 41.735 40.800 0.302 0.000 1.187 218 D HN 0.421 nan 8.370 nan 0.000 0.451 219 L N 1.211 122.505 121.223 0.119 0.000 2.431 219 L HA 0.606 4.946 4.340 -0.001 0.000 0.260 219 L C -0.118 176.840 176.870 0.147 0.000 1.098 219 L CA -0.943 53.953 54.840 0.093 0.000 0.800 219 L CB 1.122 43.214 42.059 0.054 0.000 1.210 219 L HN 0.040 nan 8.230 nan 0.000 0.465 220 V N 2.009 121.981 119.914 0.097 0.000 2.711 220 V HA 0.355 4.474 4.120 -0.001 0.000 0.304 220 V C -0.534 175.594 176.094 0.055 0.000 1.097 220 V CA -0.302 62.059 62.300 0.103 0.000 0.906 220 V CB 2.184 34.044 31.823 0.061 0.000 1.015 220 V HN 0.467 nan 8.190 nan 0.000 0.427 221 I N 3.366 123.966 120.570 0.050 0.000 2.328 221 I HA 0.292 4.462 4.170 -0.001 0.000 0.287 221 I C 0.419 176.545 176.117 0.016 0.000 1.012 221 I CA -0.023 61.290 61.300 0.022 0.000 1.195 221 I CB 1.702 39.708 38.000 0.010 0.000 1.350 221 I HN 0.543 nan 8.210 nan 0.000 0.464 222 T N 4.990 119.547 114.554 0.006 0.000 2.727 222 T HA 0.062 4.412 4.350 -0.001 0.000 0.295 222 T C 0.387 175.079 174.700 -0.012 0.000 0.915 222 T CA -0.120 61.978 62.100 -0.002 0.000 1.066 222 T CB -0.160 68.704 68.868 -0.006 0.000 0.891 222 T HN 0.360 nan 8.240 nan 0.000 0.516 223 N N 3.868 122.560 118.700 -0.013 0.000 2.868 223 N HA 0.097 4.837 4.740 -0.001 0.000 0.252 223 N C -0.172 175.320 175.510 -0.030 0.000 1.130 223 N CA -0.839 52.195 53.050 -0.027 0.000 1.026 223 N CB 0.306 38.778 38.487 -0.024 0.000 1.335 223 N HN 0.541 nan 8.380 nan 0.000 0.516 224 D N 0.953 121.333 120.400 -0.032 0.000 2.670 224 D HA 0.315 4.955 4.640 -0.001 0.000 0.255 224 D C 0.605 176.882 176.300 -0.038 0.000 1.286 224 D CA -0.670 53.311 54.000 -0.031 0.000 0.830 224 D CB 0.091 40.877 40.800 -0.023 0.000 1.065 224 D HN 0.415 nan 8.370 nan 0.000 0.486 225 G N -0.908 107.862 108.800 -0.051 0.000 2.827 225 G HA2 0.374 4.334 3.960 -0.001 0.000 0.202 225 G HA3 0.374 4.334 3.960 -0.001 0.000 0.202 225 G C -0.974 173.878 174.900 -0.080 0.000 1.185 225 G CA -0.337 44.728 45.100 -0.058 0.000 0.920 225 G HN 0.128 nan 8.290 nan 0.000 0.550 226 S N -1.243 114.401 115.700 -0.093 0.000 2.606 226 S HA 0.245 4.715 4.470 -0.001 0.000 0.257 226 S C 1.469 175.950 174.600 -0.198 0.000 1.327 226 S CA -0.300 57.825 58.200 -0.125 0.000 0.984 226 S CB 0.780 63.914 63.200 -0.110 0.000 0.941 226 S HN 0.503 nan 8.310 nan 0.000 0.576 227 L N 1.790 122.847 121.223 -0.278 0.000 2.131 227 L HA 0.123 4.463 4.340 -0.001 0.000 0.206 227 L C 2.342 178.754 176.870 -0.765 0.000 1.087 227 L CA 1.594 56.124 54.840 -0.517 0.000 0.767 227 L CB -0.788 40.963 42.059 -0.513 0.000 0.917 227 L HN 0.639 nan 8.230 nan 0.000 0.441 228 E N -0.011 119.921 120.200 -0.447 0.000 2.153 228 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 228 E C 1.984 178.485 176.600 -0.165 0.000 0.988 228 E CA 1.176 57.416 56.400 -0.266 0.000 0.811 228 E CB -0.144 29.491 29.700 -0.108 0.000 0.746 228 E HN 0.626 nan 8.360 nan 0.000 0.466 229 E N 0.389 120.489 120.200 -0.166 0.000 2.208 229 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 229 E C 2.022 178.556 176.600 -0.110 0.000 0.988 229 E CA 0.214 56.554 56.400 -0.101 0.000 0.828 229 E CB -0.041 29.610 29.700 -0.082 0.000 0.763 229 E HN 0.041 nan 8.360 nan 0.000 0.478 230 L N 0.444 121.553 121.223 -0.190 0.000 2.044 230 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 230 L C 1.863 178.694 176.870 -0.065 0.000 1.075 230 L CA 1.526 56.285 54.840 -0.135 0.000 0.747 230 L CB -0.334 41.635 42.059 -0.149 0.000 0.903 230 L HN -0.009 nan 8.230 nan 0.000 0.435 231 F N -0.284 119.447 119.950 -0.365 0.000 2.161 231 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 231 F C 2.713 178.272 175.800 -0.402 0.000 1.089 231 F CA 1.187 58.778 58.000 -0.681 0.000 1.282 231 F CB -1.653 37.068 39.000 -0.464 0.000 1.010 231 F HN 0.106 nan 8.300 nan 0.000 0.485 232 S N -0.119 115.588 115.700 0.013 0.000 2.368 232 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 232 S C 1.951 176.558 174.600 0.011 0.000 1.029 232 S CA 0.928 59.148 58.200 0.033 0.000 0.988 232 S CB -0.192 63.027 63.200 0.031 0.000 0.838 232 S HN 0.352 nan 8.310 nan 0.000 0.462 233 K N 0.822 121.211 120.400 -0.018 0.000 2.103 233 K HA -0.051 4.269 4.320 -0.001 0.000 0.207 233 K C 1.909 178.502 176.600 -0.011 0.000 1.048 233 K CA 1.232 57.511 56.287 -0.012 0.000 0.930 233 K CB -0.376 32.111 32.500 -0.021 0.000 0.716 233 K HN 0.370 nan 8.250 nan 0.000 0.444 234 I N 1.130 121.668 120.570 -0.054 0.000 2.233 234 I HA -0.242 3.928 4.170 -0.001 0.000 0.243 234 I C 2.208 178.372 176.117 0.078 0.000 1.093 234 I CA 1.200 62.477 61.300 -0.038 0.000 1.380 234 I CB -0.174 37.736 38.000 -0.149 0.000 1.067 234 I HN 0.074 nan 8.210 nan 0.000 0.413 235 K N 1.047 121.533 120.400 0.142 0.000 2.057 235 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 235 K C 1.733 178.432 176.600 0.166 0.000 1.049 235 K CA 1.971 58.422 56.287 0.273 0.000 0.931 235 K CB -0.392 32.284 32.500 0.293 0.000 0.714 235 K HN 0.470 nan 8.250 nan 0.000 0.440 236 N N -0.308 118.454 118.700 0.103 0.000 2.331 236 N HA -0.083 4.656 4.740 -0.001 0.000 0.180 236 N C 1.464 177.012 175.510 0.063 0.000 1.019 236 N CA 0.971 54.068 53.050 0.079 0.000 0.881 236 N CB 0.048 38.569 38.487 0.057 0.000 0.972 236 N HN 0.071 nan 8.380 nan 0.000 0.435 237 T N 1.143 115.725 114.554 0.047 0.000 2.857 237 T HA 0.063 4.413 4.350 -0.001 0.000 0.266 237 T C 1.897 176.617 174.700 0.034 0.000 1.048 237 T CA 0.573 62.691 62.100 0.032 0.000 1.139 237 T CB -0.032 68.843 68.868 0.012 0.000 0.874 237 T HN 0.144 nan 8.240 nan 0.000 0.455 238 L N 1.302 122.540 121.223 0.024 0.000 2.109 238 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 238 L C 2.737 179.669 176.870 0.103 0.000 1.086 238 L CA 1.254 56.102 54.840 0.014 0.000 0.760 238 L CB -0.556 41.418 42.059 -0.142 0.000 0.910 238 L HN 0.404 nan 8.230 nan 0.000 0.437 239 K N 0.053 120.524 120.400 0.118 0.000 2.097 239 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 239 K C 1.920 178.578 176.600 0.096 0.000 1.049 239 K CA 1.374 57.736 56.287 0.126 0.000 0.933 239 K CB -0.819 31.755 32.500 0.123 0.000 0.717 239 K HN 0.019 nan 8.250 nan 0.000 0.442 240 V N 2.756 122.717 119.914 0.078 0.000 2.317 240 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 240 V C 1.787 177.923 176.094 0.070 0.000 1.065 240 V CA 2.010 64.348 62.300 0.064 0.000 1.049 240 V CB -0.670 31.185 31.823 0.053 0.000 0.651 240 V HN 0.435 nan 8.190 nan 0.000 0.450 241 L N 0.000 121.274 121.223 0.085 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 241 L CA 0.000 54.898 54.840 0.097 0.000 0.813 241 L CB 0.000 42.125 42.059 0.110 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502