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 1p75_1_A DATA FIRST_RESID 21 DATA SEQUENCE HMVTIVRIYL DGVYGIGKST TGRVMASAAS GGSPTLYFPE PMAYWRTLFE DATA SEQUENCE TDVISGIYDT QNRKQQGNLA VDDAALITAH YQSRFTTPYL ILHDHTCTLF DATA SEQUENCE GGNSLQRGTQ PDLTLVFDRH PVASTVCFPA ARYLLGDMSM CALMAMVATL DATA SEQUENCE PREPQGGNIV VTTLNVEEHI RRLRTRARXG EQIDITLIAT LRNVYFMLVN DATA SEQUENCE TCHFLRSGRV WRDGWGELPT SCGAYKHRAT QMDAFQERVS PELGDTLFAL DATA SEQUENCE FKTQELLDDR GVILEVHAWA LDALMLKLRN LNVFSADLSG TPRQCAAVVE DATA SEQUENCE SLLPLMSSTL SDFDSASALE RAARTFNAEM GV 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 21 H HA 0.000 nan 4.556 nan 0.000 0.296 21 H C 0.000 175.387 175.328 0.098 0.000 0.993 21 H CA 0.000 56.058 56.048 0.017 0.000 1.023 21 H CB 0.000 29.711 29.762 -0.085 0.000 1.292 22 M N 2.313 121.963 119.600 0.083 0.000 2.288 22 M HA 0.635 5.115 4.480 0.000 0.000 0.334 22 M C 0.068 176.435 176.300 0.111 0.000 1.150 22 M CA -0.959 54.397 55.300 0.094 0.000 1.118 22 M CB 1.421 34.059 32.600 0.064 0.000 1.501 22 M HN 0.621 nan 8.290 nan 0.000 0.462 23 V N 1.179 121.159 119.914 0.110 0.000 2.604 23 V HA 0.496 4.616 4.120 0.000 0.000 0.305 23 V C -0.035 176.107 176.094 0.079 0.000 1.043 23 V CA -0.868 61.495 62.300 0.103 0.000 0.888 23 V CB 1.622 33.508 31.823 0.105 0.000 0.995 23 V HN 0.832 nan 8.190 nan 0.000 0.429 24 T N 5.887 120.483 114.554 0.071 0.000 2.762 24 T HA 0.607 4.957 4.350 0.000 0.000 0.303 24 T C -0.104 174.634 174.700 0.063 0.000 0.977 24 T CA 0.094 62.231 62.100 0.062 0.000 0.961 24 T CB -0.066 68.833 68.868 0.052 0.000 0.944 24 T HN 0.449 nan 8.240 nan 0.000 0.481 25 I N 2.824 123.437 120.570 0.072 0.000 2.392 25 I HA 0.505 4.675 4.170 0.000 0.000 0.295 25 I C -0.228 175.922 176.117 0.054 0.000 0.985 25 I CA -1.096 60.252 61.300 0.080 0.000 1.221 25 I CB 1.695 39.773 38.000 0.128 0.000 1.366 25 I HN 0.202 nan 8.210 nan 0.000 0.467 26 V N 6.462 126.400 119.914 0.041 0.000 2.444 26 V HA 0.436 4.556 4.120 0.000 0.000 0.294 26 V C -0.197 175.896 176.094 -0.002 0.000 1.022 26 V CA -0.640 61.668 62.300 0.014 0.000 0.850 26 V CB 1.884 33.716 31.823 0.015 0.000 0.992 26 V HN 0.786 nan 8.190 nan 0.000 0.426 27 R N 5.815 126.272 120.500 -0.071 0.000 2.393 27 R HA 0.778 5.118 4.340 0.000 0.000 0.310 27 R C -1.392 174.851 176.300 -0.095 0.000 0.968 27 R CA -0.664 55.371 56.100 -0.109 0.000 0.867 27 R CB 1.635 31.704 30.300 -0.385 0.000 1.124 27 R HN 0.558 nan 8.270 nan 0.000 0.450 28 I N 3.343 123.902 120.570 -0.019 0.000 2.406 28 I HA 0.280 4.450 4.170 0.000 0.000 0.290 28 I C -0.879 175.271 176.117 0.054 0.000 0.999 28 I CA -1.201 60.123 61.300 0.040 0.000 1.124 28 I CB 1.530 39.577 38.000 0.078 0.000 1.289 28 I HN 0.585 nan 8.210 nan 0.000 0.441 29 Y N 6.269 126.700 120.300 0.218 0.000 2.404 29 Y HA 0.421 4.971 4.550 0.001 0.000 0.344 29 Y C 0.021 176.048 175.900 0.212 0.000 0.970 29 Y CA -0.535 57.714 58.100 0.249 0.000 1.180 29 Y CB 0.946 39.527 38.460 0.202 0.000 1.138 29 Y HN 0.338 nan 8.280 nan 0.000 0.510 30 L N 4.662 126.097 121.223 0.353 0.000 2.305 30 L HA 0.327 4.667 4.340 0.000 0.000 0.281 30 L C -0.139 176.877 176.870 0.243 0.000 1.085 30 L CA 0.175 55.169 54.840 0.257 0.000 0.813 30 L CB 0.626 42.826 42.059 0.235 0.000 1.157 30 L HN 0.664 nan 8.230 nan 0.000 0.436 31 D N 0.962 121.455 120.400 0.155 0.000 2.626 31 D HA 0.770 5.410 4.640 0.000 0.000 0.278 31 D C -0.433 175.768 176.300 -0.165 0.000 1.211 31 D CA 0.241 54.302 54.000 0.101 0.000 0.903 31 D CB 2.856 43.788 40.800 0.219 0.000 1.408 31 D HN 0.634 nan 8.370 nan 0.000 0.454 32 G N -0.557 107.901 108.800 -0.569 0.000 2.346 32 G HA2 0.125 4.085 3.960 0.000 0.000 0.294 32 G HA3 0.125 4.085 3.960 0.000 0.000 0.294 32 G C -1.007 173.307 174.900 -0.976 0.000 1.294 32 G CA -0.349 43.975 45.100 -1.294 0.000 0.962 32 G HN 0.414 nan 8.290 nan 0.000 0.508 33 V N 0.779 120.253 119.914 -0.734 0.000 2.872 33 V HA 0.407 4.527 4.120 0.000 0.000 0.307 33 V C 0.827 176.867 176.094 -0.091 0.000 1.072 33 V CA 0.311 62.434 62.300 -0.296 0.000 1.148 33 V CB 0.178 31.827 31.823 -0.289 0.000 0.954 33 V HN 1.068 nan 8.190 nan 0.000 0.490 34 Y N 0.872 121.233 120.300 0.102 0.000 2.326 34 Y HA 0.579 5.130 4.550 0.000 0.000 0.333 34 Y C 1.159 177.171 175.900 0.185 0.000 1.240 34 Y CA -0.604 57.594 58.100 0.163 0.000 1.365 34 Y CB 0.185 38.791 38.460 0.243 0.000 1.289 34 Y HN 0.972 nan 8.280 nan 0.000 0.548 35 G N 2.203 111.204 108.800 0.334 0.000 2.143 35 G HA2 -0.322 3.639 3.960 0.000 0.000 0.248 35 G HA3 -0.322 3.639 3.960 0.000 0.000 0.248 35 G C 0.391 175.386 174.900 0.158 0.000 0.991 35 G CA 0.471 45.726 45.100 0.257 0.000 0.689 35 G HN 0.866 nan 8.290 nan 0.000 0.522 36 I N -0.531 120.053 120.570 0.023 0.000 3.228 36 I HA 0.388 4.558 4.170 0.000 0.000 0.279 36 I C 2.005 178.100 176.117 -0.037 0.000 1.221 36 I CA 1.607 62.830 61.300 -0.128 0.000 1.458 36 I CB 0.220 38.051 38.000 -0.281 0.000 1.105 36 I HN 0.828 nan 8.210 nan 0.000 0.445 37 G N 1.155 109.967 108.800 0.022 0.000 2.260 37 G HA2 -0.253 3.707 3.960 0.000 0.000 0.179 37 G HA3 -0.253 3.707 3.960 0.000 0.000 0.179 37 G C 1.217 176.141 174.900 0.040 0.000 1.002 37 G CA 0.289 45.407 45.100 0.030 0.000 0.677 37 G HN 0.359 nan 8.290 nan 0.000 0.486 38 K N 1.112 121.543 120.400 0.051 0.000 2.103 38 K HA -0.033 4.288 4.320 0.000 0.000 0.207 38 K C 2.143 178.814 176.600 0.118 0.000 1.048 38 K CA 2.154 58.486 56.287 0.076 0.000 0.930 38 K CB -0.421 32.126 32.500 0.077 0.000 0.716 38 K HN 0.314 nan 8.250 nan 0.000 0.444 39 S N 1.040 116.828 115.700 0.148 0.000 2.345 39 S HA -0.088 4.383 4.470 0.000 0.000 0.219 39 S C 1.985 176.609 174.600 0.039 0.000 1.031 39 S CA 1.636 59.944 58.200 0.180 0.000 0.984 39 S CB -0.544 62.795 63.200 0.232 0.000 0.874 39 S HN 0.486 nan 8.310 nan 0.000 0.451 40 T N 2.639 117.211 114.554 0.030 0.000 2.592 40 T HA -0.207 4.143 4.350 0.000 0.000 0.267 40 T C 2.029 176.687 174.700 -0.071 0.000 1.060 40 T CA 2.103 64.189 62.100 -0.024 0.000 1.167 40 T CB -1.310 67.559 68.868 0.002 0.000 0.863 40 T HN 0.428 nan 8.240 nan 0.000 0.431 41 T N 1.247 115.782 114.554 -0.032 0.000 2.592 41 T HA -0.164 4.186 4.350 0.000 0.000 0.267 41 T C 2.221 176.870 174.700 -0.085 0.000 1.060 41 T CA 1.739 63.817 62.100 -0.037 0.000 1.167 41 T CB -1.133 67.737 68.868 0.004 0.000 0.863 41 T HN 0.590 nan 8.240 nan 0.000 0.431 42 G N 0.517 109.260 108.800 -0.094 0.000 2.402 42 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 42 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 42 G C 1.585 176.108 174.900 -0.627 0.000 1.162 42 G CA 0.794 45.790 45.100 -0.174 0.000 0.777 42 G HN 0.416 nan 8.290 nan 0.000 0.539 43 R N -0.365 119.559 120.500 -0.961 0.000 2.139 43 R HA -0.076 4.264 4.340 0.000 0.000 0.243 43 R C 2.568 178.657 176.300 -0.353 0.000 1.145 43 R CA 1.401 57.020 56.100 -0.800 0.000 0.976 43 R CB -0.250 29.765 30.300 -0.476 0.000 0.866 43 R HN 0.311 nan 8.270 nan 0.000 0.449 44 V N 0.384 120.158 119.914 -0.232 0.000 2.407 44 V HA -0.209 3.911 4.120 0.000 0.000 0.245 44 V C 2.236 178.265 176.094 -0.107 0.000 1.041 44 V CA 1.667 63.889 62.300 -0.130 0.000 1.040 44 V CB -0.290 31.484 31.823 -0.083 0.000 0.671 44 V HN 0.362 nan 8.190 nan 0.000 0.455 45 M N 0.011 119.546 119.600 -0.108 0.000 2.144 45 M HA -0.214 4.266 4.480 0.000 0.000 0.260 45 M C 2.296 178.564 176.300 -0.053 0.000 1.067 45 M CA 2.244 57.507 55.300 -0.062 0.000 1.095 45 M CB -0.556 32.023 32.600 -0.035 0.000 1.365 45 M HN 0.429 nan 8.290 nan 0.000 0.406 46 A N 0.019 122.787 122.820 -0.087 0.000 1.854 46 A HA -0.049 4.271 4.320 0.000 0.000 0.214 46 A C 1.471 179.026 177.584 -0.047 0.000 1.192 46 A CA 0.998 53.008 52.037 -0.045 0.000 0.611 46 A CB -0.807 18.179 19.000 -0.025 0.000 0.832 46 A HN 0.509 nan 8.150 nan 0.000 0.442 47 S N -0.027 115.630 115.700 -0.071 0.000 2.561 47 S HA 0.221 4.692 4.470 0.000 0.000 0.294 47 S C 1.056 175.635 174.600 -0.035 0.000 1.294 47 S CA 0.167 58.336 58.200 -0.051 0.000 1.055 47 S CB 0.677 63.842 63.200 -0.059 0.000 0.819 47 S HN 1.345 nan 8.310 nan 0.000 0.503 48 A N 3.299 126.104 122.820 -0.026 0.000 2.309 48 A HA 0.209 4.529 4.320 0.000 0.000 0.210 48 A C 1.991 179.565 177.584 -0.018 0.000 1.216 48 A CA 1.307 53.333 52.037 -0.019 0.000 0.731 48 A CB -1.219 17.772 19.000 -0.015 0.000 0.762 48 A HN 1.425 nan 8.150 nan 0.000 0.497 49 A N -0.897 121.909 122.820 -0.022 0.000 2.238 49 A HA 0.253 4.574 4.320 0.000 0.000 0.210 49 A C 1.958 179.531 177.584 -0.018 0.000 1.179 49 A CA 1.002 53.028 52.037 -0.020 0.000 0.827 49 A CB -0.145 18.842 19.000 -0.022 0.000 0.856 49 A HN 0.467 nan 8.150 nan 0.000 0.488 50 S N -0.904 114.784 115.700 -0.019 0.000 2.503 50 S HA 0.441 4.911 4.470 0.000 0.000 0.215 50 S C 1.314 175.907 174.600 -0.011 0.000 1.003 50 S CA 0.449 58.639 58.200 -0.017 0.000 0.910 50 S CB -0.110 63.077 63.200 -0.021 0.000 0.790 50 S HN 1.595 nan 8.310 nan 0.000 0.514 51 G N 1.329 110.123 108.800 -0.009 0.000 2.553 51 G HA2 0.243 4.203 3.960 0.000 0.000 0.242 51 G HA3 0.243 4.203 3.960 0.000 0.000 0.242 51 G C 0.477 175.375 174.900 -0.003 0.000 1.277 51 G CA -0.527 44.570 45.100 -0.005 0.000 0.910 51 G HN 1.528 nan 8.290 nan 0.000 0.576 52 G N -1.652 107.148 108.800 -0.001 0.000 2.566 52 G HA2 0.175 4.136 3.960 0.000 0.000 0.280 52 G HA3 0.175 4.136 3.960 0.000 0.000 0.280 52 G C 0.546 175.450 174.900 0.005 0.000 1.225 52 G CA 1.131 46.232 45.100 0.002 0.000 0.966 52 G HN 2.263 nan 8.290 nan 0.000 0.560 53 S N 1.569 117.274 115.700 0.008 0.000 2.739 53 S HA 0.732 5.202 4.470 0.000 0.000 0.306 53 S C -2.570 172.037 174.600 0.012 0.000 1.115 53 S CA -0.631 57.577 58.200 0.013 0.000 0.985 53 S CB 1.759 64.970 63.200 0.019 0.000 1.133 53 S HN 0.719 nan 8.310 nan 0.000 0.541 54 P HA 0.103 nan 4.420 nan 0.000 0.260 54 P C -0.994 176.311 177.300 0.009 0.000 1.172 54 P CA 0.466 63.572 63.100 0.010 0.000 0.760 54 P CB 0.008 31.717 31.700 0.015 0.000 0.773 55 T N 4.535 119.089 114.554 0.001 0.000 2.906 55 T HA 0.431 4.782 4.350 0.000 0.000 0.302 55 T C -0.185 174.511 174.700 -0.007 0.000 1.002 55 T CA -0.444 61.659 62.100 0.004 0.000 0.988 55 T CB 0.282 69.153 68.868 0.006 0.000 0.972 55 T HN 0.135 nan 8.240 nan 0.000 0.447 56 L N 3.525 124.735 121.223 -0.022 0.000 2.309 56 L HA 0.574 4.914 4.340 0.000 0.000 0.282 56 L C -0.881 175.933 176.870 -0.094 0.000 1.036 56 L CA -1.111 53.670 54.840 -0.098 0.000 0.806 56 L CB 1.105 43.056 42.059 -0.179 0.000 1.220 56 L HN 0.614 nan 8.230 nan 0.000 0.429 57 Y N 3.184 123.315 120.300 -0.280 0.000 2.341 57 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 57 Y C -1.160 174.553 175.900 -0.311 0.000 0.965 57 Y CA -0.992 56.988 58.100 -0.199 0.000 1.108 57 Y CB 1.074 39.483 38.460 -0.084 0.000 1.180 57 Y HN 0.279 nan 8.280 nan 0.000 0.458 58 F N 8.738 128.257 119.950 -0.719 0.000 2.334 58 F HA 0.439 4.966 4.527 0.000 0.000 0.367 58 F C -2.013 173.386 175.800 -0.669 0.000 1.115 58 F CA -2.201 55.504 58.000 -0.493 0.000 1.116 58 F CB 0.767 39.466 39.000 -0.501 0.000 1.230 58 F HN 0.406 nan 8.300 nan 0.000 0.484 59 P HA 0.091 nan 4.420 nan 0.000 0.277 59 P C -0.515 176.856 177.300 0.119 0.000 1.271 59 P CA -0.487 62.489 63.100 -0.206 0.000 0.795 59 P CB 0.856 32.551 31.700 -0.009 0.000 1.101 60 E N 0.898 121.186 120.200 0.147 0.000 2.392 60 E HA 0.055 4.405 4.350 0.000 0.000 0.264 60 E C -1.535 174.921 176.600 -0.239 0.000 1.024 60 E CA -1.491 54.972 56.400 0.105 0.000 0.903 60 E CB 0.121 29.996 29.700 0.293 0.000 0.963 60 E HN 0.298 nan 8.360 nan 0.000 0.432 61 P HA -0.037 nan 4.420 nan 0.000 0.237 61 P C 0.461 177.229 177.300 -0.886 0.000 1.723 61 P CA 0.074 62.672 63.100 -0.835 0.000 0.882 61 P CB 0.103 31.261 31.700 -0.904 0.000 1.810 62 M N 1.996 121.336 119.600 -0.432 0.000 2.204 62 M HA -0.281 4.199 4.480 0.000 0.000 0.255 62 M C 2.051 178.318 176.300 -0.055 0.000 1.073 62 M CA 2.478 57.751 55.300 -0.046 0.000 1.084 62 M CB -1.406 31.219 32.600 0.041 0.000 1.289 62 M HN 0.187 nan 8.290 nan 0.000 0.419 63 A N -1.548 121.181 122.820 -0.152 0.000 1.873 63 A HA -0.281 4.039 4.320 0.000 0.000 0.218 63 A C 2.194 179.693 177.584 -0.141 0.000 1.193 63 A CA 2.169 54.119 52.037 -0.146 0.000 0.629 63 A CB -1.615 17.261 19.000 -0.206 0.000 0.826 63 A HN 0.686 nan 8.150 nan 0.000 0.447 64 Y N -1.050 119.071 120.300 -0.298 0.000 2.096 64 Y HA -0.332 4.218 4.550 0.000 0.000 0.278 64 Y C 2.366 178.266 175.900 -0.000 0.000 1.192 64 Y CA 2.310 60.275 58.100 -0.224 0.000 1.143 64 Y CB -0.170 38.083 38.460 -0.346 0.000 0.963 64 Y HN 0.526 nan 8.280 nan 0.000 0.505 65 W N -0.142 121.245 121.300 0.145 0.000 2.436 65 W HA -0.066 4.594 4.660 0.000 0.000 0.284 65 W C 2.175 178.691 176.519 -0.004 0.000 1.225 65 W CA 1.418 58.771 57.345 0.014 0.000 1.271 65 W CB -0.501 28.899 29.460 -0.100 0.000 1.114 65 W HN 0.214 nan 8.180 nan 0.000 0.559 66 R N -1.645 118.975 120.500 0.201 0.000 2.197 66 R HA 0.070 4.410 4.340 0.000 0.000 0.188 66 R C 2.074 178.399 176.300 0.042 0.000 1.015 66 R CA 1.569 57.734 56.100 0.109 0.000 1.132 66 R CB -0.759 29.599 30.300 0.098 0.000 1.134 66 R HN 0.038 nan 8.270 nan 0.000 0.560 67 T N -0.960 113.579 114.554 -0.024 0.000 3.023 67 T HA 0.231 4.581 4.350 0.000 0.000 0.249 67 T C 1.913 176.510 174.700 -0.172 0.000 1.050 67 T CA -0.026 62.028 62.100 -0.075 0.000 1.088 67 T CB 0.079 68.895 68.868 -0.085 0.000 0.946 67 T HN -0.026 nan 8.240 nan 0.000 0.480 68 L N -0.338 120.692 121.223 -0.321 0.000 2.465 68 L HA 0.319 4.659 4.340 0.000 0.000 0.224 68 L C -0.079 176.278 176.870 -0.855 0.000 1.145 68 L CA 0.570 55.021 54.840 -0.649 0.000 0.834 68 L CB -0.235 41.256 42.059 -0.947 0.000 0.944 68 L HN 0.224 nan 8.230 nan 0.000 0.451 69 F N -1.846 118.046 119.950 -0.096 0.000 2.620 69 F HA 0.227 4.754 4.527 0.000 0.000 0.320 69 F C 1.286 177.077 175.800 -0.016 0.000 1.069 69 F CA -1.191 56.776 58.000 -0.055 0.000 0.953 69 F CB 1.171 40.150 39.000 -0.036 0.000 1.322 69 F HN -0.348 nan 8.300 nan 0.000 0.479 70 E N -0.089 120.236 120.200 0.210 0.000 2.187 70 E HA -0.136 4.215 4.350 0.000 0.000 0.199 70 E C -0.072 176.599 176.600 0.119 0.000 1.004 70 E CA 1.421 57.893 56.400 0.120 0.000 0.813 70 E CB 0.071 29.828 29.700 0.095 0.000 0.736 70 E HN 0.528 nan 8.360 nan 0.000 0.468 71 T N 0.199 114.853 114.554 0.165 0.000 2.823 71 T HA 0.178 4.529 4.350 0.000 0.000 0.279 71 T C -1.173 173.623 174.700 0.159 0.000 0.998 71 T CA -0.697 61.498 62.100 0.159 0.000 0.994 71 T CB 1.387 70.383 68.868 0.214 0.000 0.960 71 T HN 0.018 nan 8.240 nan 0.000 0.448 72 D N 2.542 122.995 120.400 0.088 0.000 2.380 72 D HA 0.178 4.818 4.640 0.000 0.000 0.230 72 D C 1.417 177.686 176.300 -0.051 0.000 1.154 72 D CA -0.707 53.322 54.000 0.049 0.000 0.859 72 D CB 0.923 41.742 40.800 0.031 0.000 1.045 72 D HN 0.269 nan 8.370 nan 0.000 0.495 73 V N 3.572 123.445 119.914 -0.068 0.000 2.515 73 V HA -0.145 3.976 4.120 0.000 0.000 0.250 73 V C 1.901 177.750 176.094 -0.408 0.000 1.058 73 V CA 1.166 63.307 62.300 -0.265 0.000 1.064 73 V CB -0.699 31.018 31.823 -0.176 0.000 0.675 73 V HN 0.599 nan 8.190 nan 0.000 0.461 74 I N 1.586 121.994 120.570 -0.271 0.000 2.113 74 I HA -0.211 3.959 4.170 0.000 0.000 0.238 74 I C 2.964 179.084 176.117 0.005 0.000 1.070 74 I CA 2.172 63.451 61.300 -0.035 0.000 1.332 74 I CB -0.766 37.277 38.000 0.072 0.000 1.044 74 I HN 0.469 nan 8.210 nan 0.000 0.402 75 S N 0.831 116.521 115.700 -0.016 0.000 2.440 75 S HA -0.148 4.323 4.470 0.000 0.000 0.240 75 S C 1.993 176.532 174.600 -0.101 0.000 1.014 75 S CA 1.603 59.800 58.200 -0.005 0.000 0.980 75 S CB -0.702 62.495 63.200 -0.005 0.000 0.775 75 S HN 0.564 nan 8.310 nan 0.000 0.499 76 G N 1.172 109.777 108.800 -0.326 0.000 2.411 76 G HA2 0.078 4.038 3.960 0.000 0.000 0.213 76 G HA3 0.078 4.038 3.960 0.000 0.000 0.213 76 G C 1.427 175.973 174.900 -0.590 0.000 1.166 76 G CA 0.477 45.200 45.100 -0.630 0.000 0.802 76 G HN 0.480 nan 8.290 nan 0.000 0.533 77 I N 0.165 120.417 120.570 -0.530 0.000 2.069 77 I HA -0.227 3.943 4.170 0.000 0.000 0.237 77 I C 2.553 178.532 176.117 -0.230 0.000 1.053 77 I CA 1.656 62.765 61.300 -0.318 0.000 1.311 77 I CB -0.669 37.131 38.000 -0.333 0.000 1.030 77 I HN 0.222 nan 8.210 nan 0.000 0.398 78 Y N 0.586 120.855 120.300 -0.052 0.000 2.224 78 Y HA -0.262 4.289 4.550 0.000 0.000 0.289 78 Y C 2.491 178.381 175.900 -0.017 0.000 1.146 78 Y CA 1.505 59.595 58.100 -0.018 0.000 1.182 78 Y CB -0.490 37.959 38.460 -0.017 0.000 0.983 78 Y HN 0.346 nan 8.280 nan 0.000 0.524 79 D N -0.357 120.100 120.400 0.095 0.000 2.265 79 D HA -0.155 4.485 4.640 0.000 0.000 0.208 79 D C 1.386 177.717 176.300 0.051 0.000 0.977 79 D CA 1.684 55.716 54.000 0.052 0.000 0.871 79 D CB 0.085 40.889 40.800 0.008 0.000 0.925 79 D HN 0.321 nan 8.370 nan 0.000 0.485 80 T N -0.387 114.193 114.554 0.044 0.000 3.033 80 T HA -0.027 4.324 4.350 0.000 0.000 0.248 80 T C 1.733 176.469 174.700 0.060 0.000 1.040 80 T CA 0.255 62.393 62.100 0.064 0.000 1.133 80 T CB 0.089 69.017 68.868 0.100 0.000 0.895 80 T HN 0.000 nan 8.240 nan 0.000 0.465 81 Q N 1.532 121.366 119.800 0.057 0.000 2.291 81 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 81 Q C 2.021 178.067 176.000 0.077 0.000 0.976 81 Q CA 1.015 56.859 55.803 0.068 0.000 0.875 81 Q CB -0.175 28.614 28.738 0.086 0.000 0.927 81 Q HN 0.375 nan 8.270 nan 0.000 0.450 82 N N -0.316 118.433 118.700 0.082 0.000 2.124 82 N HA -0.059 4.682 4.740 0.000 0.000 0.188 82 N C 1.552 177.092 175.510 0.049 0.000 1.045 82 N CA 0.992 54.081 53.050 0.065 0.000 0.846 82 N CB -0.305 38.221 38.487 0.064 0.000 1.020 82 N HN 0.138 nan 8.380 nan 0.000 0.432 83 R N 1.352 121.881 120.500 0.048 0.000 2.113 83 R HA -0.173 4.168 4.340 0.000 0.000 0.244 83 R C 2.150 178.473 176.300 0.038 0.000 1.142 83 R CA 1.752 57.876 56.100 0.041 0.000 0.953 83 R CB -0.250 30.077 30.300 0.045 0.000 0.860 83 R HN 0.350 nan 8.270 nan 0.000 0.438 84 K N 0.549 120.974 120.400 0.041 0.000 2.209 84 K HA -0.230 4.090 4.320 0.000 0.000 0.204 84 K C 1.905 178.523 176.600 0.031 0.000 1.048 84 K CA 1.701 58.010 56.287 0.036 0.000 0.940 84 K CB 0.071 32.594 32.500 0.039 0.000 0.729 84 K HN 0.234 nan 8.250 nan 0.000 0.451 85 Q N 0.364 120.185 119.800 0.034 0.000 2.134 85 Q HA -0.002 4.338 4.340 0.000 0.000 0.195 85 Q C 1.139 177.154 176.000 0.025 0.000 0.958 85 Q CA 0.649 56.469 55.803 0.029 0.000 0.840 85 Q CB 0.348 29.106 28.738 0.033 0.000 0.918 85 Q HN 0.327 nan 8.270 nan 0.000 0.467 86 Q N 0.250 120.066 119.800 0.027 0.000 2.536 86 Q HA -0.003 4.337 4.340 0.000 0.000 0.207 86 Q C -0.145 175.867 176.000 0.020 0.000 0.940 86 Q CA 0.299 56.115 55.803 0.023 0.000 1.020 86 Q CB -0.634 28.119 28.738 0.024 0.000 1.019 86 Q HN 0.486 nan 8.270 nan 0.000 0.554 87 G N 1.487 110.299 108.800 0.019 0.000 2.357 87 G HA2 -0.304 3.657 3.960 0.000 0.000 0.282 87 G HA3 -0.304 3.657 3.960 0.000 0.000 0.282 87 G C 0.241 175.151 174.900 0.016 0.000 0.910 87 G CA 0.761 45.871 45.100 0.016 0.000 1.267 87 G HN 0.538 nan 8.290 nan 0.000 0.476 88 N N -1.527 117.184 118.700 0.019 0.000 1.938 88 N HA 0.175 4.915 4.740 0.000 0.000 0.225 88 N C -0.511 175.011 175.510 0.021 0.000 1.400 88 N CA -0.064 52.997 53.050 0.019 0.000 0.772 88 N CB 0.455 38.954 38.487 0.020 0.000 1.124 88 N HN 0.563 nan 8.380 nan 0.000 0.513 89 L N 0.980 122.217 121.223 0.023 0.000 2.516 89 L HA 0.787 5.127 4.340 0.000 0.000 0.267 89 L C -0.815 176.068 176.870 0.023 0.000 0.957 89 L CA -0.768 54.087 54.840 0.024 0.000 0.860 89 L CB 1.366 43.444 42.059 0.031 0.000 1.265 89 L HN 0.085 nan 8.230 nan 0.000 0.403 90 A N 3.705 126.536 122.820 0.019 0.000 2.608 90 A HA 0.238 4.558 4.320 0.000 0.000 0.246 90 A C 1.586 179.183 177.584 0.022 0.000 0.998 90 A CA 1.111 53.159 52.037 0.018 0.000 0.796 90 A CB -0.541 18.468 19.000 0.016 0.000 0.895 90 A HN 1.698 nan 8.150 nan 0.000 0.508 91 V N 2.419 122.345 119.914 0.020 0.000 2.324 91 V HA -0.301 3.819 4.120 0.000 0.000 0.250 91 V C 1.941 178.049 176.094 0.023 0.000 1.060 91 V CA 3.057 65.370 62.300 0.022 0.000 1.042 91 V CB -0.727 31.107 31.823 0.018 0.000 0.650 91 V HN 0.890 nan 8.190 nan 0.000 0.450 92 D N -0.004 120.408 120.400 0.021 0.000 2.190 92 D HA -0.167 4.473 4.640 0.000 0.000 0.200 92 D C 1.789 178.105 176.300 0.026 0.000 0.992 92 D CA 1.802 55.815 54.000 0.022 0.000 0.854 92 D CB -0.124 40.687 40.800 0.019 0.000 0.936 92 D HN 0.679 nan 8.370 nan 0.000 0.462 93 D N -0.438 119.977 120.400 0.025 0.000 2.216 93 D HA 0.110 4.751 4.640 0.000 0.000 0.208 93 D C 1.969 178.289 176.300 0.035 0.000 0.960 93 D CA 0.801 54.816 54.000 0.025 0.000 0.861 93 D CB -0.151 40.660 40.800 0.019 0.000 0.985 93 D HN 0.064 nan 8.370 nan 0.000 0.493 94 A N 0.707 123.551 122.820 0.041 0.000 2.070 94 A HA -0.007 4.313 4.320 0.000 0.000 0.220 94 A C 2.147 179.767 177.584 0.059 0.000 1.159 94 A CA 1.749 53.819 52.037 0.055 0.000 0.656 94 A CB -0.477 18.554 19.000 0.051 0.000 0.800 94 A HN 0.208 nan 8.150 nan 0.000 0.453 95 A N -0.630 122.219 122.820 0.049 0.000 2.119 95 A HA 0.186 4.506 4.320 0.000 0.000 0.217 95 A C 1.990 179.609 177.584 0.058 0.000 1.153 95 A CA 1.102 53.170 52.037 0.052 0.000 0.692 95 A CB -0.301 18.726 19.000 0.045 0.000 0.799 95 A HN 0.480 nan 8.150 nan 0.000 0.458 96 L N -0.725 120.529 121.223 0.051 0.000 2.200 96 L HA 0.046 4.386 4.340 0.000 0.000 0.200 96 L C 2.265 179.172 176.870 0.061 0.000 1.072 96 L CA 0.396 55.266 54.840 0.050 0.000 0.787 96 L CB -0.625 41.452 42.059 0.030 0.000 0.957 96 L HN 0.231 nan 8.230 nan 0.000 0.459 97 I N 0.403 121.004 120.570 0.052 0.000 2.264 97 I HA -0.251 3.919 4.170 0.000 0.000 0.248 97 I C 2.438 178.652 176.117 0.161 0.000 1.111 97 I CA 1.693 63.025 61.300 0.053 0.000 1.382 97 I CB -1.116 36.930 38.000 0.076 0.000 1.060 97 I HN 0.308 nan 8.210 nan 0.000 0.418 98 T N 1.107 115.764 114.554 0.172 0.000 2.812 98 T HA 0.001 4.352 4.350 0.000 0.000 0.264 98 T C 2.138 176.942 174.700 0.172 0.000 1.042 98 T CA 1.247 63.467 62.100 0.201 0.000 1.140 98 T CB -0.192 68.742 68.868 0.111 0.000 0.870 98 T HN 0.460 nan 8.240 nan 0.000 0.445 99 A N 1.140 124.032 122.820 0.121 0.000 1.917 99 A HA -0.231 4.090 4.320 0.000 0.000 0.219 99 A C 1.966 179.604 177.584 0.091 0.000 1.182 99 A CA 2.424 54.517 52.037 0.094 0.000 0.633 99 A CB -0.991 18.053 19.000 0.073 0.000 0.819 99 A HN 0.712 nan 8.150 nan 0.000 0.448 100 H N -2.204 116.865 119.070 -0.002 0.000 2.293 100 H HA -0.169 4.387 4.556 0.000 0.000 0.300 100 H C 1.810 177.111 175.328 -0.045 0.000 1.082 100 H CA 2.239 58.242 56.048 -0.075 0.000 1.308 100 H CB -0.350 29.284 29.762 -0.213 0.000 1.375 100 H HN 0.576 nan 8.280 nan 0.000 0.495 101 Y N -0.368 120.043 120.300 0.185 0.000 2.333 101 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 101 Y C 2.700 178.696 175.900 0.160 0.000 1.144 101 Y CA 0.878 59.053 58.100 0.124 0.000 1.228 101 Y CB 0.015 38.549 38.460 0.124 0.000 0.985 101 Y HN 0.336 nan 8.280 nan 0.000 0.542 102 Q N 0.130 120.102 119.800 0.285 0.000 2.084 102 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 102 Q C 2.376 178.485 176.000 0.182 0.000 0.978 102 Q CA 1.908 57.853 55.803 0.236 0.000 0.844 102 Q CB -0.522 28.276 28.738 0.100 0.000 0.898 102 Q HN 0.227 nan 8.270 nan 0.000 0.426 103 S N -0.154 115.569 115.700 0.038 0.000 2.374 103 S HA -0.150 4.320 4.470 0.000 0.000 0.227 103 S C 1.777 176.378 174.600 0.001 0.000 1.037 103 S CA 1.283 59.460 58.200 -0.038 0.000 1.024 103 S CB -0.160 62.910 63.200 -0.217 0.000 0.861 103 S HN 0.397 nan 8.310 nan 0.000 0.456 104 R N -0.780 119.709 120.500 -0.019 0.000 2.189 104 R HA 0.024 4.364 4.340 0.000 0.000 0.218 104 R C 1.767 178.160 176.300 0.155 0.000 1.074 104 R CA 0.841 56.958 56.100 0.028 0.000 0.991 104 R CB -0.337 29.980 30.300 0.029 0.000 0.883 104 R HN 0.423 nan 8.270 nan 0.000 0.457 105 F N 0.352 120.366 119.950 0.107 0.000 2.234 105 F HA -0.139 4.389 4.527 0.000 0.000 0.299 105 F C 2.422 178.485 175.800 0.438 0.000 1.087 105 F CA 1.306 59.424 58.000 0.197 0.000 1.340 105 F CB -0.119 38.791 39.000 -0.150 0.000 1.031 105 F HN -0.034 nan 8.300 nan 0.000 0.500 106 T N -1.257 113.545 114.554 0.414 0.000 2.777 106 T HA -0.157 4.194 4.350 0.000 0.000 0.266 106 T C 1.968 176.797 174.700 0.214 0.000 1.040 106 T CA 1.753 64.055 62.100 0.337 0.000 1.141 106 T CB -0.652 68.310 68.868 0.157 0.000 0.868 106 T HN 0.226 nan 8.240 nan 0.000 0.444 107 T N 2.949 117.547 114.554 0.073 0.000 2.592 107 T HA -0.148 4.203 4.350 0.000 0.000 0.267 107 T C -0.396 174.141 174.700 -0.272 0.000 1.060 107 T CA 1.888 63.936 62.100 -0.086 0.000 1.167 107 T CB -1.577 67.234 68.868 -0.096 0.000 0.863 107 T HN 0.426 nan 8.240 nan 0.000 0.431 108 P HA -0.092 nan 4.420 nan 0.000 0.220 108 P C 0.834 177.937 177.300 -0.329 0.000 1.148 108 P CA 1.263 63.934 63.100 -0.715 0.000 0.803 108 P CB -0.218 30.855 31.700 -1.045 0.000 0.782 109 Y N 0.025 120.281 120.300 -0.073 0.000 2.200 109 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 109 Y C 2.714 178.583 175.900 -0.051 0.000 1.137 109 Y CA 0.895 58.978 58.100 -0.027 0.000 1.163 109 Y CB -1.334 37.127 38.460 0.001 0.000 0.988 109 Y HN -0.186 nan 8.280 nan 0.000 0.518 110 L N -0.808 120.474 121.223 0.097 0.000 2.093 110 L HA -0.203 4.137 4.340 0.000 0.000 0.208 110 L C 2.142 179.048 176.870 0.060 0.000 1.085 110 L CA 1.269 56.138 54.840 0.048 0.000 0.755 110 L CB -0.602 41.470 42.059 0.021 0.000 0.904 110 L HN 0.254 nan 8.230 nan 0.000 0.435 111 I N -0.540 120.043 120.570 0.022 0.000 2.179 111 I HA -0.319 3.852 4.170 0.000 0.000 0.242 111 I C 2.495 178.637 176.117 0.042 0.000 1.088 111 I CA 0.945 62.268 61.300 0.037 0.000 1.357 111 I CB -0.242 37.779 38.000 0.035 0.000 1.051 111 I HN 0.199 nan 8.210 nan 0.000 0.409 112 L N 0.496 121.717 121.223 -0.004 0.000 1.989 112 L HA -0.309 4.031 4.340 0.000 0.000 0.211 112 L C 2.664 179.522 176.870 -0.020 0.000 1.071 112 L CA 2.076 56.864 54.840 -0.085 0.000 0.749 112 L CB -1.214 40.689 42.059 -0.261 0.000 0.890 112 L HN 0.311 nan 8.230 nan 0.000 0.431 113 H N -0.658 118.365 119.070 -0.078 0.000 2.319 113 H HA -0.197 4.359 4.556 0.000 0.000 0.297 113 H C 1.741 177.035 175.328 -0.057 0.000 1.097 113 H CA 2.174 58.173 56.048 -0.081 0.000 1.285 113 H CB 0.081 29.781 29.762 -0.103 0.000 1.368 113 H HN 0.422 nan 8.280 nan 0.000 0.495 114 D N -0.954 119.481 120.400 0.059 0.000 2.144 114 D HA -0.140 4.501 4.640 0.000 0.000 0.199 114 D C 2.173 178.444 176.300 -0.048 0.000 0.984 114 D CA 1.408 55.414 54.000 0.011 0.000 0.834 114 D CB -0.419 40.413 40.800 0.054 0.000 0.955 114 D HN 0.583 nan 8.370 nan 0.000 0.465 115 H N -0.612 118.390 119.070 -0.114 0.000 2.403 115 H HA 0.001 4.557 4.556 0.000 0.000 0.298 115 H C 1.832 177.031 175.328 -0.215 0.000 1.059 115 H CA 2.118 58.093 56.048 -0.123 0.000 1.363 115 H CB 0.055 29.772 29.762 -0.076 0.000 1.410 115 H HN 0.113 nan 8.280 nan 0.000 0.528 116 T N -3.219 111.126 114.554 -0.348 0.000 3.067 116 T HA -0.037 4.313 4.350 0.000 0.000 0.257 116 T C 2.166 176.284 174.700 -0.970 0.000 1.105 116 T CA 0.660 62.390 62.100 -0.616 0.000 1.104 116 T CB -0.993 67.611 68.868 -0.440 0.000 0.925 116 T HN 0.382 nan 8.240 nan 0.000 0.498 117 C N 2.744 121.673 119.300 -0.618 0.000 2.457 117 C HA 0.012 4.473 4.460 0.000 0.000 0.278 117 C C 3.135 177.913 174.990 -0.352 0.000 1.309 117 C CA 1.307 60.043 59.018 -0.470 0.000 1.735 117 C CB -1.096 26.441 27.740 -0.338 0.000 1.992 117 C HN 0.819 nan 8.230 nan 0.000 0.493 118 T N 0.929 115.286 114.554 -0.330 0.000 2.759 118 T HA -0.137 4.213 4.350 0.000 0.000 0.269 118 T C 1.417 175.966 174.700 -0.252 0.000 1.042 118 T CA 1.407 63.367 62.100 -0.232 0.000 1.140 118 T CB -0.494 68.250 68.868 -0.206 0.000 0.864 118 T HN 0.521 nan 8.240 nan 0.000 0.455 119 L N -0.932 120.040 121.223 -0.420 0.000 2.418 119 L HA 0.287 4.628 4.340 0.000 0.000 0.218 119 L C 2.215 178.941 176.870 -0.240 0.000 1.125 119 L CA 0.472 55.100 54.840 -0.353 0.000 0.835 119 L CB -0.794 41.020 42.059 -0.409 0.000 0.953 119 L HN 0.146 nan 8.230 nan 0.000 0.454 120 F N 1.024 120.936 119.950 -0.062 0.000 2.293 120 F HA 0.106 4.633 4.527 0.000 0.000 0.300 120 F C 1.807 177.598 175.800 -0.015 0.000 1.086 120 F CA 0.512 58.494 58.000 -0.031 0.000 1.375 120 F CB -0.408 38.570 39.000 -0.037 0.000 1.045 120 F HN 0.238 nan 8.300 nan 0.000 0.516 121 G N -0.158 108.722 108.800 0.132 0.000 2.660 121 G HA2 0.133 4.094 3.960 0.000 0.000 0.215 121 G HA3 0.133 4.094 3.960 0.000 0.000 0.215 121 G C -0.068 174.883 174.900 0.086 0.000 1.345 121 G CA -0.800 44.350 45.100 0.084 0.000 0.877 121 G HN 0.618 nan 8.290 nan 0.000 0.549 122 G N -1.981 106.856 108.800 0.062 0.000 3.212 122 G HA2 0.630 4.590 3.960 0.000 0.000 0.188 122 G HA3 0.630 4.590 3.960 0.000 0.000 0.188 122 G C 0.413 175.343 174.900 0.049 0.000 1.254 122 G CA 0.549 45.680 45.100 0.052 0.000 0.957 122 G HN 1.795 nan 8.290 nan 0.000 0.596 123 N N -0.159 118.565 118.700 0.040 0.000 2.714 123 N HA -0.197 4.544 4.740 0.000 0.000 0.252 123 N C 0.427 175.961 175.510 0.040 0.000 1.014 123 N CA 0.986 54.058 53.050 0.037 0.000 0.735 123 N CB -1.115 37.393 38.487 0.035 0.000 0.924 123 N HN 0.659 nan 8.380 nan 0.000 0.540 124 S N 0.205 115.930 115.700 0.042 0.000 2.546 124 S HA 0.331 4.801 4.470 0.000 0.000 0.290 124 S C 0.227 174.852 174.600 0.041 0.000 1.262 124 S CA -0.079 58.147 58.200 0.043 0.000 1.083 124 S CB 0.462 63.688 63.200 0.043 0.000 0.859 124 S HN 0.344 nan 8.310 nan 0.000 0.495 125 L N 3.481 124.730 121.223 0.044 0.000 2.469 125 L HA 0.390 4.730 4.340 0.000 0.000 0.256 125 L C -0.577 176.323 176.870 0.051 0.000 1.006 125 L CA -0.716 54.149 54.840 0.043 0.000 0.832 125 L CB 2.392 44.473 42.059 0.038 0.000 1.421 125 L HN 0.690 nan 8.230 nan 0.000 0.410 126 Q N 1.370 121.202 119.800 0.054 0.000 2.490 126 Q HA 0.264 4.604 4.340 0.000 0.000 0.226 126 Q C 0.463 176.493 176.000 0.049 0.000 1.132 126 Q CA -0.105 55.736 55.803 0.062 0.000 0.928 126 Q CB 1.076 29.860 28.738 0.077 0.000 1.299 126 Q HN 0.362 nan 8.270 nan 0.000 0.528 127 R N 0.898 121.424 120.500 0.044 0.000 2.193 127 R HA -0.035 4.305 4.340 0.000 0.000 0.213 127 R C 1.323 177.642 176.300 0.032 0.000 1.055 127 R CA 0.995 57.117 56.100 0.036 0.000 0.995 127 R CB 0.171 30.491 30.300 0.034 0.000 0.893 127 R HN 0.947 nan 8.270 nan 0.000 0.459 128 G N -0.119 108.701 108.800 0.033 0.000 2.253 128 G HA2 -0.357 3.604 3.960 0.000 0.000 0.251 128 G HA3 -0.357 3.604 3.960 0.000 0.000 0.251 128 G C 0.511 175.424 174.900 0.021 0.000 0.998 128 G CA 0.701 45.818 45.100 0.028 0.000 0.621 128 G HN 0.500 nan 8.290 nan 0.000 0.524 129 T N -1.520 113.047 114.554 0.021 0.000 2.833 129 T HA 0.654 5.004 4.350 0.000 0.000 0.292 129 T C 0.096 174.805 174.700 0.015 0.000 1.031 129 T CA -0.274 61.837 62.100 0.018 0.000 0.937 129 T CB 1.354 70.236 68.868 0.022 0.000 1.256 129 T HN 0.225 nan 8.240 nan 0.000 0.551 130 Q N 1.867 121.677 119.800 0.015 0.000 2.241 130 Q HA 0.421 4.762 4.340 0.000 0.000 0.254 130 Q C -2.223 173.790 176.000 0.021 0.000 0.917 130 Q CA -1.774 54.038 55.803 0.014 0.000 0.919 130 Q CB 1.660 30.405 28.738 0.012 0.000 1.237 130 Q HN 0.573 nan 8.270 nan 0.000 0.434 131 P HA 0.222 nan 4.420 nan 0.000 0.281 131 P C -0.375 176.946 177.300 0.036 0.000 1.264 131 P CA -0.368 62.752 63.100 0.032 0.000 0.824 131 P CB 1.215 32.934 31.700 0.033 0.000 1.092 132 D N -0.194 120.234 120.400 0.045 0.000 2.224 132 D HA 0.001 4.641 4.640 0.000 0.000 0.205 132 D C 0.440 176.768 176.300 0.047 0.000 0.965 132 D CA 1.206 55.236 54.000 0.051 0.000 0.852 132 D CB 0.210 41.050 40.800 0.067 0.000 0.947 132 D HN 0.111 nan 8.370 nan 0.000 0.494 133 L N 0.184 121.436 121.223 0.049 0.000 2.401 133 L HA 0.349 4.689 4.340 0.000 0.000 0.266 133 L C -1.029 175.871 176.870 0.049 0.000 0.991 133 L CA -0.244 54.625 54.840 0.048 0.000 0.818 133 L CB 2.539 44.631 42.059 0.055 0.000 1.321 133 L HN -0.335 nan 8.230 nan 0.000 0.413 134 T N 5.161 119.741 114.554 0.043 0.000 2.848 134 T HA 0.655 5.005 4.350 0.000 0.000 0.285 134 T C -0.766 173.965 174.700 0.052 0.000 0.995 134 T CA -0.413 61.713 62.100 0.043 0.000 0.970 134 T CB 1.134 70.018 68.868 0.027 0.000 0.976 134 T HN 0.382 nan 8.240 nan 0.000 0.441 135 L N 2.762 124.026 121.223 0.068 0.000 2.346 135 L HA 0.774 5.115 4.340 0.000 0.000 0.276 135 L C -0.756 176.133 176.870 0.033 0.000 1.006 135 L CA -1.243 53.631 54.840 0.056 0.000 0.817 135 L CB 1.948 44.101 42.059 0.157 0.000 1.272 135 L HN 0.319 nan 8.230 nan 0.000 0.421 136 V N 2.984 122.903 119.914 0.007 0.000 2.376 136 V HA 0.393 4.513 4.120 0.000 0.000 0.287 136 V C -0.582 175.527 176.094 0.024 0.000 1.015 136 V CA -0.390 61.976 62.300 0.110 0.000 0.834 136 V CB 1.450 33.419 31.823 0.242 0.000 1.001 136 V HN 0.376 nan 8.190 nan 0.000 0.428 137 F N 2.281 122.282 119.950 0.085 0.000 2.408 137 F HA 0.361 4.888 4.527 0.000 0.000 0.344 137 F C 0.849 176.784 175.800 0.225 0.000 1.112 137 F CA -0.577 57.487 58.000 0.107 0.000 1.096 137 F CB 0.940 39.906 39.000 -0.057 0.000 1.129 137 F HN 0.399 nan 8.300 nan 0.000 0.486 138 D N 5.558 126.170 120.400 0.354 0.000 2.402 138 D HA 0.194 4.834 4.640 0.000 0.000 0.235 138 D C 0.008 176.593 176.300 0.474 0.000 1.226 138 D CA 0.346 54.585 54.000 0.398 0.000 0.918 138 D CB -0.018 40.989 40.800 0.344 0.000 1.043 138 D HN 0.581 nan 8.370 nan 0.000 0.506 139 R N 1.394 122.150 120.500 0.426 0.000 0.913 139 R HA -0.161 4.179 4.340 0.000 0.000 0.433 139 R C -0.562 175.892 176.300 0.257 0.000 1.364 139 R CA -0.128 56.153 56.100 0.302 0.000 1.039 139 R CB -0.519 29.903 30.300 0.204 0.000 3.164 139 R HN 0.630 nan 8.270 nan 0.000 0.522 140 H N 4.317 123.360 119.070 -0.045 0.000 2.502 140 H HA 0.254 4.810 4.556 0.000 0.000 0.338 140 H C -1.793 173.284 175.328 -0.419 0.000 1.155 140 H CA -1.980 53.845 56.048 -0.371 0.000 1.237 140 H CB 1.863 31.268 29.762 -0.595 0.000 1.534 140 H HN 0.218 nan 8.280 nan 0.000 0.523 141 P HA -0.214 nan 4.420 nan 0.000 0.218 141 P C 1.629 178.793 177.300 -0.227 0.000 1.147 141 P CA 0.943 63.719 63.100 -0.539 0.000 0.827 141 P CB 0.166 31.461 31.700 -0.674 0.000 0.778 142 V N -0.377 119.599 119.914 0.102 0.000 2.568 142 V HA -0.300 3.820 4.120 0.000 0.000 0.253 142 V C 2.101 178.172 176.094 -0.039 0.000 1.072 142 V CA 2.306 64.632 62.300 0.044 0.000 1.084 142 V CB -1.255 30.567 31.823 -0.003 0.000 0.676 142 V HN 0.109 nan 8.190 nan 0.000 0.469 143 A N -0.015 122.792 122.820 -0.021 0.000 1.898 143 A HA -0.151 4.169 4.320 0.000 0.000 0.216 143 A C 2.421 180.057 177.584 0.088 0.000 1.181 143 A CA 2.324 54.413 52.037 0.087 0.000 0.620 143 A CB -0.625 18.471 19.000 0.160 0.000 0.819 143 A HN 0.851 nan 8.150 nan 0.000 0.442 144 S N -1.670 113.995 115.700 -0.058 0.000 2.524 144 S HA 0.003 4.473 4.470 0.000 0.000 0.215 144 S C 1.463 176.065 174.600 0.003 0.000 0.986 144 S CA 0.964 59.139 58.200 -0.042 0.000 0.911 144 S CB -0.383 62.823 63.200 0.010 0.000 0.805 144 S HN 0.642 nan 8.310 nan 0.000 0.501 145 T N -1.039 113.503 114.554 -0.021 0.000 3.040 145 T HA 0.303 4.653 4.350 0.000 0.000 0.252 145 T C 1.436 176.123 174.700 -0.022 0.000 1.064 145 T CA 0.583 62.672 62.100 -0.019 0.000 1.110 145 T CB 0.021 68.862 68.868 -0.045 0.000 0.921 145 T HN 0.233 nan 8.240 nan 0.000 0.480 146 V N -0.290 119.601 119.914 -0.038 0.000 3.029 146 V HA 0.141 4.261 4.120 0.000 0.000 0.230 146 V C 2.680 178.720 176.094 -0.089 0.000 1.254 146 V CA 0.129 62.393 62.300 -0.059 0.000 1.276 146 V CB -0.293 31.473 31.823 -0.095 0.000 1.080 146 V HN 0.468 nan 8.190 nan 0.000 0.495 147 C N 0.096 119.321 119.300 -0.125 0.000 2.489 147 C HA -0.018 4.442 4.460 0.000 0.000 0.279 147 C C 2.565 177.460 174.990 -0.158 0.000 1.266 147 C CA 0.963 59.827 59.018 -0.257 0.000 1.707 147 C CB -0.873 26.557 27.740 -0.517 0.000 2.059 147 C HN 0.535 nan 8.230 nan 0.000 0.481 148 F N 1.263 121.126 119.950 -0.146 0.000 2.113 148 F HA -0.023 4.504 4.527 0.000 0.000 0.297 148 F C -0.154 175.589 175.800 -0.096 0.000 1.103 148 F CA 1.810 59.743 58.000 -0.111 0.000 1.248 148 F CB -2.068 36.836 39.000 -0.160 0.000 0.999 148 F HN 0.151 nan 8.300 nan 0.000 0.475 149 P HA -0.271 nan 4.420 nan 0.000 0.215 149 P C 1.537 178.850 177.300 0.023 0.000 1.163 149 P CA 2.579 65.707 63.100 0.047 0.000 0.894 149 P CB -0.270 31.445 31.700 0.024 0.000 0.791 150 A N -0.375 122.426 122.820 -0.031 0.000 1.917 150 A HA -0.205 4.115 4.320 0.000 0.000 0.219 150 A C 2.324 179.905 177.584 -0.005 0.000 1.182 150 A CA 2.457 54.468 52.037 -0.043 0.000 0.633 150 A CB -1.644 17.276 19.000 -0.133 0.000 0.819 150 A HN 0.224 nan 8.150 nan 0.000 0.448 151 A N -0.343 122.426 122.820 -0.085 0.000 1.873 151 A HA -0.128 4.192 4.320 0.000 0.000 0.215 151 A C 2.219 179.772 177.584 -0.051 0.000 1.186 151 A CA 1.307 53.277 52.037 -0.111 0.000 0.616 151 A CB -0.464 18.411 19.000 -0.207 0.000 0.823 151 A HN 0.526 nan 8.150 nan 0.000 0.442 152 R N -1.821 118.675 120.500 -0.006 0.000 2.120 152 R HA -0.165 4.175 4.340 0.000 0.000 0.234 152 R C 2.092 178.418 176.300 0.043 0.000 1.123 152 R CA 1.647 57.759 56.100 0.020 0.000 0.975 152 R CB -0.581 29.745 30.300 0.043 0.000 0.866 152 R HN 0.778 nan 8.270 nan 0.000 0.446 153 Y N 1.520 121.785 120.300 -0.057 0.000 2.184 153 Y HA -0.090 4.461 4.550 0.000 0.000 0.290 153 Y C 1.992 177.855 175.900 -0.061 0.000 1.129 153 Y CA 1.142 59.208 58.100 -0.058 0.000 1.144 153 Y CB -0.400 38.011 38.460 -0.082 0.000 0.995 153 Y HN -0.123 nan 8.280 nan 0.000 0.513 154 L N 0.133 121.203 121.223 -0.256 0.000 2.127 154 L HA -0.222 4.118 4.340 0.000 0.000 0.211 154 L C 2.054 178.778 176.870 -0.244 0.000 1.089 154 L CA 1.135 55.770 54.840 -0.343 0.000 0.757 154 L CB -0.483 41.466 42.059 -0.184 0.000 0.899 154 L HN 0.306 nan 8.230 nan 0.000 0.434 155 L N -0.376 120.757 121.223 -0.150 0.000 2.610 155 L HA 0.090 4.430 4.340 0.000 0.000 0.232 155 L C 1.564 178.383 176.870 -0.084 0.000 1.149 155 L CA 0.488 55.272 54.840 -0.094 0.000 0.872 155 L CB -0.710 41.319 42.059 -0.050 0.000 0.992 155 L HN 0.483 nan 8.230 nan 0.000 0.447 156 G N 0.039 108.758 108.800 -0.136 0.000 2.168 156 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 156 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 156 G C 0.447 175.329 174.900 -0.030 0.000 0.977 156 G CA 0.555 45.597 45.100 -0.097 0.000 0.659 156 G HN 0.414 nan 8.290 nan 0.000 0.533 157 D N -0.540 119.853 120.400 -0.011 0.000 2.340 157 D HA 0.245 4.885 4.640 0.000 0.000 0.220 157 D C 1.102 177.428 176.300 0.043 0.000 1.039 157 D CA 0.758 54.769 54.000 0.018 0.000 0.866 157 D CB 0.289 41.100 40.800 0.017 0.000 0.913 157 D HN 0.578 nan 8.370 nan 0.000 0.523 158 M N 0.478 120.116 119.600 0.064 0.000 2.373 158 M HA 0.121 4.601 4.480 0.000 0.000 0.290 158 M C -1.287 175.117 176.300 0.172 0.000 1.143 158 M CA -0.405 54.956 55.300 0.102 0.000 0.949 158 M CB 2.080 34.744 32.600 0.106 0.000 1.756 158 M HN -0.108 nan 8.290 nan 0.000 0.494 159 S N 3.131 118.916 115.700 0.141 0.000 2.632 159 S HA 0.320 4.790 4.470 0.000 0.000 0.267 159 S C 0.857 175.545 174.600 0.145 0.000 1.276 159 S CA -0.591 57.712 58.200 0.171 0.000 0.998 159 S CB 1.283 64.540 63.200 0.095 0.000 0.953 159 S HN 0.848 nan 8.310 nan 0.000 0.547 160 M N 1.796 121.470 119.600 0.124 0.000 2.115 160 M HA -0.107 4.373 4.480 0.000 0.000 0.258 160 M C 2.376 178.611 176.300 -0.109 0.000 1.071 160 M CA 1.654 56.855 55.300 -0.165 0.000 1.100 160 M CB -1.992 30.563 32.600 -0.075 0.000 1.292 160 M HN 1.004 nan 8.290 nan 0.000 0.415 161 C N 0.293 119.573 119.300 -0.033 0.000 2.366 161 C HA -0.302 4.158 4.460 0.000 0.000 0.271 161 C C 2.811 177.796 174.990 -0.008 0.000 1.152 161 C CA 2.352 61.362 59.018 -0.013 0.000 1.809 161 C CB -1.708 26.042 27.740 0.016 0.000 2.107 161 C HN 0.696 nan 8.230 nan 0.000 0.455 162 A N -0.733 122.090 122.820 0.005 0.000 1.930 162 A HA -0.024 4.296 4.320 0.000 0.000 0.217 162 A C 2.047 179.628 177.584 -0.006 0.000 1.175 162 A CA 1.661 53.706 52.037 0.013 0.000 0.627 162 A CB -0.767 18.255 19.000 0.036 0.000 0.815 162 A HN 0.676 nan 8.150 nan 0.000 0.443 163 L N -0.612 120.583 121.223 -0.046 0.000 2.012 163 L HA -0.200 4.140 4.340 0.000 0.000 0.210 163 L C 2.421 179.278 176.870 -0.023 0.000 1.073 163 L CA 2.103 56.898 54.840 -0.076 0.000 0.748 163 L CB -0.490 41.410 42.059 -0.264 0.000 0.891 163 L HN 0.315 nan 8.230 nan 0.000 0.431 164 M N -0.371 119.216 119.600 -0.021 0.000 2.088 164 M HA -0.277 4.203 4.480 0.000 0.000 0.256 164 M C 2.467 178.762 176.300 -0.007 0.000 1.071 164 M CA 2.155 57.452 55.300 -0.005 0.000 1.097 164 M CB -1.812 30.774 32.600 -0.024 0.000 1.315 164 M HN 0.485 nan 8.290 nan 0.000 0.406 165 A N 0.323 123.142 122.820 -0.003 0.000 1.940 165 A HA -0.235 4.085 4.320 0.000 0.000 0.221 165 A C 2.199 179.782 177.584 -0.002 0.000 1.190 165 A CA 2.297 54.335 52.037 0.002 0.000 0.647 165 A CB -0.586 18.418 19.000 0.007 0.000 0.821 165 A HN 0.588 nan 8.150 nan 0.000 0.457 166 M N -1.275 118.324 119.600 -0.003 0.000 2.216 166 M HA -0.028 4.452 4.480 0.000 0.000 0.264 166 M C 2.120 178.414 176.300 -0.011 0.000 1.080 166 M CA 1.046 56.343 55.300 -0.003 0.000 1.153 166 M CB -0.753 31.850 32.600 0.004 0.000 1.356 166 M HN 0.194 nan 8.290 nan 0.000 0.432 167 V N 1.425 121.333 119.914 -0.010 0.000 2.469 167 V HA -0.244 3.876 4.120 0.000 0.000 0.251 167 V C 2.744 178.813 176.094 -0.041 0.000 1.064 167 V CA 1.967 64.253 62.300 -0.023 0.000 1.066 167 V CB -1.396 30.419 31.823 -0.012 0.000 0.667 167 V HN 0.519 nan 8.190 nan 0.000 0.461 168 A N 0.575 123.375 122.820 -0.033 0.000 2.067 168 A HA -0.169 4.151 4.320 0.000 0.000 0.219 168 A C 2.337 179.906 177.584 -0.025 0.000 1.158 168 A CA 2.016 54.036 52.037 -0.028 0.000 0.661 168 A CB -0.678 18.315 19.000 -0.012 0.000 0.801 168 A HN 0.655 nan 8.150 nan 0.000 0.452 169 T N -2.638 111.901 114.554 -0.025 0.000 3.107 169 T HA 0.271 4.621 4.350 0.000 0.000 0.249 169 T C 0.647 175.319 174.700 -0.046 0.000 1.096 169 T CA -0.271 61.813 62.100 -0.027 0.000 1.012 169 T CB -0.407 68.450 68.868 -0.018 0.000 0.977 169 T HN 0.258 nan 8.240 nan 0.000 0.527 170 L N 3.843 125.033 121.223 -0.056 0.000 2.513 170 L HA 0.248 4.589 4.340 0.000 0.000 0.272 170 L C -2.147 174.668 176.870 -0.092 0.000 1.187 170 L CA -1.488 53.301 54.840 -0.085 0.000 0.895 170 L CB 0.776 42.795 42.059 -0.067 0.000 1.147 170 L HN 0.115 nan 8.230 nan 0.000 0.483 171 P HA 0.141 nan 4.420 nan 0.000 0.276 171 P C -0.959 176.296 177.300 -0.075 0.000 1.244 171 P CA -0.636 62.389 63.100 -0.126 0.000 0.801 171 P CB 0.628 32.194 31.700 -0.224 0.000 1.006 172 R N 1.569 122.073 120.500 0.008 0.000 2.449 172 R HA 0.031 4.371 4.340 0.000 0.000 0.296 172 R C 0.131 176.501 176.300 0.116 0.000 1.047 172 R CA -0.095 56.032 56.100 0.045 0.000 1.018 172 R CB 0.063 30.391 30.300 0.047 0.000 0.962 172 R HN 0.421 nan 8.270 nan 0.000 0.428 173 E N 6.070 126.338 120.200 0.113 0.000 2.299 173 E HA 0.154 4.504 4.350 0.000 0.000 0.272 173 E C -2.247 174.442 176.600 0.149 0.000 1.043 173 E CA -1.774 54.742 56.400 0.194 0.000 0.895 173 E CB 0.876 30.663 29.700 0.144 0.000 1.011 173 E HN 0.341 nan 8.360 nan 0.000 0.432 174 P HA 0.009 nan 4.420 nan 0.000 0.274 174 P C -0.916 176.438 177.300 0.091 0.000 1.260 174 P CA -0.281 62.888 63.100 0.115 0.000 0.793 174 P CB 0.256 32.034 31.700 0.131 0.000 1.048 175 Q N -0.051 119.792 119.800 0.072 0.000 2.454 175 Q HA 0.306 4.647 4.340 0.000 0.000 0.247 175 Q C 0.737 176.766 176.000 0.048 0.000 1.028 175 Q CA 0.071 55.908 55.803 0.056 0.000 0.910 175 Q CB -0.498 28.269 28.738 0.048 0.000 1.276 175 Q HN 0.775 nan 8.270 nan 0.000 0.489 176 G N 0.737 109.561 108.800 0.041 0.000 2.176 176 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 176 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 176 G C 0.406 175.314 174.900 0.014 0.000 0.979 176 G CA -0.207 44.910 45.100 0.029 0.000 0.641 176 G HN 1.080 nan 8.290 nan 0.000 0.530 177 G N -0.136 108.683 108.800 0.032 0.000 2.491 177 G HA2 0.444 4.404 3.960 0.000 0.000 0.242 177 G HA3 0.444 4.404 3.960 0.000 0.000 0.242 177 G C -0.211 174.766 174.900 0.128 0.000 1.266 177 G CA -0.097 45.052 45.100 0.082 0.000 0.844 177 G HN 0.368 nan 8.290 nan 0.000 0.571 178 N N 0.587 119.393 118.700 0.176 0.000 2.346 178 N HA 0.310 5.050 4.740 0.000 0.000 0.289 178 N C -1.270 174.422 175.510 0.304 0.000 1.027 178 N CA -0.419 52.777 53.050 0.243 0.000 0.864 178 N CB 2.786 41.418 38.487 0.242 0.000 1.370 178 N HN 0.483 nan 8.380 nan 0.000 0.481 179 I N 1.855 122.584 120.570 0.265 0.000 2.406 179 I HA 0.359 4.529 4.170 0.000 0.000 0.290 179 I C -1.101 175.171 176.117 0.259 0.000 0.999 179 I CA -0.738 60.707 61.300 0.241 0.000 1.124 179 I CB 1.235 39.268 38.000 0.054 0.000 1.289 179 I HN 0.085 nan 8.210 nan 0.000 0.441 180 V N 8.232 128.295 119.914 0.248 0.000 2.313 180 V HA 0.249 4.369 4.120 0.000 0.000 0.278 180 V C -0.036 176.144 176.094 0.143 0.000 1.017 180 V CA -0.620 61.813 62.300 0.221 0.000 0.823 180 V CB 1.326 33.249 31.823 0.168 0.000 1.010 180 V HN 0.486 nan 8.190 nan 0.000 0.443 181 V N 5.430 125.411 119.914 0.112 0.000 2.387 181 V HA 0.182 4.302 4.120 0.000 0.000 0.260 181 V C 1.002 177.086 176.094 -0.018 0.000 1.054 181 V CA -0.153 62.166 62.300 0.031 0.000 0.967 181 V CB 1.240 33.093 31.823 0.050 0.000 1.036 181 V HN 1.013 nan 8.190 nan 0.000 0.481 182 T N 2.399 116.908 114.554 -0.075 0.000 2.907 182 T HA 0.509 4.859 4.350 0.000 0.000 0.298 182 T C 0.139 174.743 174.700 -0.160 0.000 1.017 182 T CA -0.359 61.693 62.100 -0.080 0.000 1.118 182 T CB 1.131 69.955 68.868 -0.072 0.000 0.948 182 T HN 0.779 nan 8.240 nan 0.000 0.531 183 T N 0.832 115.323 114.554 -0.105 0.000 2.916 183 T HA 0.756 5.106 4.350 0.000 0.000 0.292 183 T C -1.066 173.575 174.700 -0.098 0.000 1.064 183 T CA -1.043 60.981 62.100 -0.126 0.000 1.011 183 T CB 1.751 70.610 68.868 -0.015 0.000 1.152 183 T HN 0.721 nan 8.240 nan 0.000 0.510 184 L N 2.008 123.165 121.223 -0.110 0.000 2.505 184 L HA 0.499 4.839 4.340 0.000 0.000 0.259 184 L C -0.835 176.034 176.870 -0.002 0.000 0.952 184 L CA -0.623 54.177 54.840 -0.067 0.000 0.840 184 L CB 1.977 43.956 42.059 -0.133 0.000 1.358 184 L HN 1.065 nan 8.230 nan 0.000 0.409 185 N N 2.235 120.956 118.700 0.036 0.000 2.345 185 N HA 0.099 4.839 4.740 0.000 0.000 0.243 185 N C 0.907 176.466 175.510 0.082 0.000 1.246 185 N CA 0.356 53.443 53.050 0.062 0.000 0.863 185 N CB 0.693 39.209 38.487 0.049 0.000 1.096 185 N HN 0.522 nan 8.380 nan 0.000 0.446 186 V N 1.105 121.073 119.914 0.090 0.000 2.307 186 V HA -0.228 3.893 4.120 0.000 0.000 0.245 186 V C 2.077 178.218 176.094 0.078 0.000 1.045 186 V CA 1.943 64.306 62.300 0.105 0.000 1.024 186 V CB -0.921 30.946 31.823 0.073 0.000 0.651 186 V HN 0.888 nan 8.190 nan 0.000 0.449 187 E N -0.085 120.144 120.200 0.049 0.000 2.045 187 E HA -0.384 3.966 4.350 0.000 0.000 0.212 187 E C 2.186 178.811 176.600 0.041 0.000 1.039 187 E CA 2.494 58.914 56.400 0.032 0.000 0.860 187 E CB -0.332 29.383 29.700 0.026 0.000 0.776 187 E HN 0.774 nan 8.360 nan 0.000 0.467 188 E N -0.019 120.214 120.200 0.054 0.000 2.118 188 E HA -0.218 4.132 4.350 0.000 0.000 0.195 188 E C 1.923 178.584 176.600 0.102 0.000 0.992 188 E CA 1.847 58.282 56.400 0.059 0.000 0.804 188 E CB -0.527 29.200 29.700 0.046 0.000 0.741 188 E HN 0.504 nan 8.360 nan 0.000 0.458 189 H N -0.789 118.272 119.070 -0.014 0.000 2.387 189 H HA -0.100 4.456 4.556 0.000 0.000 0.299 189 H C 1.902 177.212 175.328 -0.030 0.000 1.099 189 H CA 1.395 57.425 56.048 -0.029 0.000 1.315 189 H CB 0.080 29.813 29.762 -0.047 0.000 1.380 189 H HN 0.239 nan 8.280 nan 0.000 0.513 190 I N 0.528 121.077 120.570 -0.034 0.000 2.286 190 I HA -0.215 3.955 4.170 0.000 0.000 0.245 190 I C 3.193 179.288 176.117 -0.035 0.000 1.104 190 I CA 1.175 62.415 61.300 -0.099 0.000 1.397 190 I CB -0.481 37.473 38.000 -0.077 0.000 1.072 190 I HN 0.238 nan 8.210 nan 0.000 0.417 191 R N 1.390 121.892 120.500 0.003 0.000 2.096 191 R HA -0.157 4.183 4.340 0.000 0.000 0.240 191 R C 2.222 178.537 176.300 0.024 0.000 1.139 191 R CA 2.114 58.221 56.100 0.013 0.000 0.952 191 R CB -1.711 28.601 30.300 0.021 0.000 0.854 191 R HN 0.420 nan 8.270 nan 0.000 0.436 192 R N -0.319 120.210 120.500 0.049 0.000 2.280 192 R HA 0.204 4.544 4.340 0.000 0.000 0.207 192 R C 2.150 178.490 176.300 0.066 0.000 1.043 192 R CA 0.944 57.084 56.100 0.066 0.000 1.006 192 R CB -0.186 30.172 30.300 0.097 0.000 0.885 192 R HN 0.386 nan 8.270 nan 0.000 0.467 193 L N -0.141 121.101 121.223 0.031 0.000 2.416 193 L HA 0.054 4.394 4.340 0.000 0.000 0.216 193 L C 2.155 179.032 176.870 0.011 0.000 1.098 193 L CA 0.453 55.303 54.840 0.016 0.000 0.840 193 L CB 0.115 42.124 42.059 -0.082 0.000 0.981 193 L HN 0.060 nan 8.230 nan 0.000 0.462 194 R N -0.733 119.768 120.500 0.001 0.000 2.100 194 R HA 0.025 4.365 4.340 0.000 0.000 0.220 194 R C 2.111 178.418 176.300 0.012 0.000 1.091 194 R CA 1.469 57.569 56.100 0.001 0.000 0.986 194 R CB -0.858 29.438 30.300 -0.006 0.000 0.888 194 R HN 0.312 nan 8.270 nan 0.000 0.444 195 T N 0.627 115.193 114.554 0.020 0.000 2.977 195 T HA -0.158 4.192 4.350 0.000 0.000 0.271 195 T C 2.110 176.827 174.700 0.028 0.000 1.105 195 T CA 2.038 64.152 62.100 0.023 0.000 1.116 195 T CB -0.312 68.573 68.868 0.027 0.000 0.878 195 T HN 0.336 nan 8.240 nan 0.000 0.509 196 R N 0.060 120.582 120.500 0.036 0.000 2.142 196 R HA 0.824 5.164 4.340 0.000 0.000 0.204 196 R C 1.268 177.586 176.300 0.029 0.000 1.059 196 R CA 1.040 57.166 56.100 0.043 0.000 1.055 196 R CB -0.292 30.050 30.300 0.070 0.000 0.976 196 R HN 0.935 nan 8.270 nan 0.000 0.483 197 A N -0.358 122.475 122.820 0.020 0.000 2.385 197 A HA 0.797 5.117 4.320 0.000 0.000 0.290 197 A C -0.202 177.375 177.584 -0.012 0.000 1.094 197 A CA 0.175 52.212 52.037 -0.001 0.000 0.729 197 A CB 0.911 19.902 19.000 -0.015 0.000 1.194 197 A HN 1.221 nan 8.150 nan 0.000 0.442 201 E N 0.632 120.810 120.200 -0.038 0.000 2.319 201 E HA 0.681 5.031 4.350 0.000 0.000 0.268 201 E C -0.170 176.394 176.600 -0.060 0.000 1.050 201 E CA -0.424 55.941 56.400 -0.058 0.000 0.878 201 E CB 0.451 30.093 29.700 -0.096 0.000 1.066 201 E HN 0.546 nan 8.360 nan 0.000 0.406 202 Q N 0.838 120.604 119.800 -0.057 0.000 2.288 202 Q HA 0.254 4.594 4.340 0.000 0.000 0.258 202 Q C 0.991 176.961 176.000 -0.051 0.000 0.957 202 Q CA -0.441 55.340 55.803 -0.037 0.000 0.919 202 Q CB 1.263 29.995 28.738 -0.009 0.000 1.185 202 Q HN 0.683 nan 8.270 nan 0.000 0.408 203 I N 1.270 121.822 120.570 -0.030 0.000 2.361 203 I HA -0.180 3.990 4.170 0.000 0.000 0.251 203 I C 0.276 176.414 176.117 0.036 0.000 1.133 203 I CA 1.224 62.516 61.300 -0.013 0.000 1.413 203 I CB -0.529 37.457 38.000 -0.022 0.000 1.073 203 I HN 0.845 nan 8.210 nan 0.000 0.424 204 D N 0.589 121.012 120.400 0.038 0.000 3.061 204 D HA -0.157 4.483 4.640 0.000 0.000 0.252 204 D C 1.108 177.431 176.300 0.038 0.000 1.080 204 D CA 0.151 54.198 54.000 0.077 0.000 0.871 204 D CB -0.841 40.071 40.800 0.185 0.000 1.018 204 D HN 0.268 nan 8.370 nan 0.000 0.425 205 I N -0.571 119.996 120.570 -0.004 0.000 2.756 205 I HA -0.171 3.999 4.170 0.000 0.000 0.262 205 I C 2.062 178.154 176.117 -0.041 0.000 1.225 205 I CA 1.088 62.363 61.300 -0.042 0.000 1.472 205 I CB -0.838 37.134 38.000 -0.047 0.000 1.094 205 I HN 0.164 nan 8.210 nan 0.000 0.454 206 T N 1.544 116.087 114.554 -0.018 0.000 2.852 206 T HA -0.021 4.329 4.350 0.000 0.000 0.256 206 T C 1.988 176.666 174.700 -0.037 0.000 1.038 206 T CA 0.493 62.574 62.100 -0.032 0.000 1.141 206 T CB -0.352 68.502 68.868 -0.024 0.000 0.869 206 T HN 0.150 nan 8.240 nan 0.000 0.439 207 L N 1.027 122.250 121.223 -0.001 0.000 2.021 207 L HA -0.101 4.239 4.340 0.000 0.000 0.215 207 L C 2.122 178.959 176.870 -0.055 0.000 1.074 207 L CA 1.641 56.483 54.840 0.004 0.000 0.760 207 L CB -0.605 41.525 42.059 0.120 0.000 0.889 207 L HN 0.195 nan 8.230 nan 0.000 0.433 208 I N -0.989 119.533 120.570 -0.080 0.000 2.252 208 I HA -0.253 3.917 4.170 0.000 0.000 0.245 208 I C 2.516 178.574 176.117 -0.099 0.000 1.102 208 I CA 1.317 62.519 61.300 -0.164 0.000 1.385 208 I CB -0.567 37.281 38.000 -0.255 0.000 1.064 208 I HN 0.315 nan 8.210 nan 0.000 0.414 209 A N -0.337 122.437 122.820 -0.075 0.000 1.877 209 A HA -0.204 4.117 4.320 0.000 0.000 0.216 209 A C 2.403 179.959 177.584 -0.046 0.000 1.186 209 A CA 2.470 54.480 52.037 -0.046 0.000 0.620 209 A CB -1.162 17.806 19.000 -0.052 0.000 0.822 209 A HN 0.390 nan 8.150 nan 0.000 0.443 210 T N 0.273 114.780 114.554 -0.079 0.000 2.777 210 T HA -0.013 4.337 4.350 0.000 0.000 0.266 210 T C 1.817 176.442 174.700 -0.125 0.000 1.040 210 T CA 1.177 63.215 62.100 -0.103 0.000 1.141 210 T CB -0.310 68.486 68.868 -0.119 0.000 0.868 210 T HN 0.320 nan 8.240 nan 0.000 0.444 211 L N 0.510 121.648 121.223 -0.143 0.000 2.083 211 L HA -0.097 4.243 4.340 0.000 0.000 0.209 211 L C 2.890 179.732 176.870 -0.047 0.000 1.083 211 L CA 1.365 56.111 54.840 -0.157 0.000 0.752 211 L CB -0.392 41.523 42.059 -0.240 0.000 0.899 211 L HN 0.219 nan 8.230 nan 0.000 0.433 212 R N -0.343 120.122 120.500 -0.058 0.000 2.091 212 R HA -0.154 4.186 4.340 0.000 0.000 0.238 212 R C 2.040 178.331 176.300 -0.015 0.000 1.136 212 R CA 1.419 57.477 56.100 -0.070 0.000 0.959 212 R CB -0.338 29.966 30.300 0.007 0.000 0.856 212 R HN 0.446 nan 8.270 nan 0.000 0.437 213 N N 0.191 118.919 118.700 0.046 0.000 2.171 213 N HA -0.097 4.643 4.740 0.000 0.000 0.184 213 N C 1.908 177.328 175.510 -0.149 0.000 1.021 213 N CA 1.014 54.109 53.050 0.076 0.000 0.854 213 N CB -0.148 38.370 38.487 0.053 0.000 0.994 213 N HN 0.006 nan 8.380 nan 0.000 0.426 214 V N 0.717 120.503 119.914 -0.213 0.000 2.332 214 V HA -0.238 3.882 4.120 0.000 0.000 0.248 214 V C 1.800 177.711 176.094 -0.305 0.000 1.055 214 V CA 1.449 63.561 62.300 -0.313 0.000 1.038 214 V CB -0.766 30.853 31.823 -0.340 0.000 0.651 214 V HN 0.243 nan 8.190 nan 0.000 0.450 215 Y N -1.110 119.043 120.300 -0.243 0.000 2.293 215 Y HA -0.121 4.430 4.550 0.000 0.000 0.291 215 Y C 2.177 177.948 175.900 -0.216 0.000 1.137 215 Y CA 1.541 59.489 58.100 -0.253 0.000 1.202 215 Y CB -0.484 37.786 38.460 -0.315 0.000 0.990 215 Y HN 0.171 nan 8.280 nan 0.000 0.537 216 F N -1.125 118.851 119.950 0.044 0.000 2.146 216 F HA -0.297 4.230 4.527 0.000 0.000 0.298 216 F C 2.406 178.189 175.800 -0.029 0.000 1.096 216 F CA 0.953 58.977 58.000 0.041 0.000 1.275 216 F CB -0.375 38.682 39.000 0.095 0.000 1.008 216 F HN -0.004 nan 8.300 nan 0.000 0.480 217 M N -0.428 119.172 119.600 0.001 0.000 2.108 217 M HA -0.236 4.244 4.480 0.000 0.000 0.261 217 M C 2.280 178.508 176.300 -0.119 0.000 1.066 217 M CA 1.475 56.686 55.300 -0.148 0.000 1.107 217 M CB -0.562 31.810 32.600 -0.379 0.000 1.356 217 M HN 0.271 nan 8.290 nan 0.000 0.406 218 L N 0.230 121.359 121.223 -0.157 0.000 2.017 218 L HA -0.113 4.228 4.340 0.000 0.000 0.208 218 L C 2.158 178.967 176.870 -0.100 0.000 1.073 218 L CA 1.657 56.391 54.840 -0.177 0.000 0.745 218 L CB -0.763 41.146 42.059 -0.249 0.000 0.894 218 L HN 0.011 nan 8.230 nan 0.000 0.432 219 V N 0.686 120.583 119.914 -0.028 0.000 2.255 219 V HA -0.317 3.803 4.120 0.000 0.000 0.247 219 V C 2.487 178.559 176.094 -0.036 0.000 1.051 219 V CA 2.046 64.319 62.300 -0.045 0.000 1.018 219 V CB -1.049 30.826 31.823 0.087 0.000 0.641 219 V HN 0.537 nan 8.190 nan 0.000 0.445 220 N N 0.151 118.925 118.700 0.123 0.000 2.132 220 N HA -0.176 4.564 4.740 0.000 0.000 0.191 220 N C 1.872 177.487 175.510 0.175 0.000 1.015 220 N CA 2.089 55.258 53.050 0.198 0.000 0.864 220 N CB -0.711 37.891 38.487 0.192 0.000 1.006 220 N HN 0.514 nan 8.380 nan 0.000 0.430 221 T N 0.317 114.901 114.554 0.050 0.000 2.708 221 T HA -0.096 4.254 4.350 0.000 0.000 0.266 221 T C 2.208 177.008 174.700 0.167 0.000 1.037 221 T CA 1.132 63.266 62.100 0.056 0.000 1.146 221 T CB -0.453 68.306 68.868 -0.181 0.000 0.865 221 T HN 0.357 nan 8.240 nan 0.000 0.435 222 C N 0.820 120.128 119.300 0.014 0.000 2.440 222 C HA -0.029 4.431 4.460 0.000 0.000 0.278 222 C C 2.659 177.678 174.990 0.049 0.000 1.295 222 C CA 0.080 59.087 59.018 -0.019 0.000 1.738 222 C CB -1.256 26.383 27.740 -0.168 0.000 1.987 222 C HN 0.580 nan 8.230 nan 0.000 0.492 223 H N -0.390 118.743 119.070 0.106 0.000 2.353 223 H HA -0.116 4.440 4.556 0.000 0.000 0.300 223 H C 2.062 177.489 175.328 0.165 0.000 1.090 223 H CA 1.632 57.742 56.048 0.103 0.000 1.327 223 H CB -0.869 28.955 29.762 0.104 0.000 1.383 223 H HN 0.521 nan 8.280 nan 0.000 0.508 224 F N 1.402 121.479 119.950 0.212 0.000 2.065 224 F HA -0.233 4.294 4.527 0.000 0.000 0.298 224 F C 2.342 178.239 175.800 0.162 0.000 1.112 224 F CA 1.305 59.422 58.000 0.195 0.000 1.212 224 F CB -0.587 38.568 39.000 0.259 0.000 0.975 224 F HN -0.002 nan 8.300 nan 0.000 0.476 225 L N -0.426 120.945 121.223 0.246 0.000 2.056 225 L HA -0.188 4.152 4.340 0.000 0.000 0.207 225 L C 2.544 179.426 176.870 0.021 0.000 1.078 225 L CA 1.445 56.350 54.840 0.107 0.000 0.749 225 L CB -0.756 41.415 42.059 0.187 0.000 0.901 225 L HN 0.051 nan 8.230 nan 0.000 0.433 226 R N 0.740 121.273 120.500 0.056 0.000 2.159 226 R HA -0.156 4.184 4.340 0.000 0.000 0.237 226 R C 2.380 178.681 176.300 0.003 0.000 1.131 226 R CA 1.633 57.754 56.100 0.034 0.000 0.982 226 R CB -0.591 29.751 30.300 0.070 0.000 0.868 226 R HN 0.391 nan 8.270 nan 0.000 0.453 227 S N -1.414 114.275 115.700 -0.019 0.000 2.603 227 S HA 0.124 4.594 4.470 0.000 0.000 0.220 227 S C 1.255 175.791 174.600 -0.106 0.000 0.967 227 S CA 0.680 58.847 58.200 -0.054 0.000 0.920 227 S CB -0.003 63.163 63.200 -0.056 0.000 0.773 227 S HN 0.608 nan 8.310 nan 0.000 0.529 228 G N 0.750 109.476 108.800 -0.124 0.000 2.175 228 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 228 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 228 G C 0.165 174.948 174.900 -0.195 0.000 0.982 228 G CA -0.006 45.019 45.100 -0.124 0.000 0.641 228 G HN 0.595 nan 8.290 nan 0.000 0.527 229 R N -0.401 119.883 120.500 -0.361 0.000 2.546 229 R HA 0.686 5.026 4.340 0.000 0.000 0.266 229 R C 0.731 176.790 176.300 -0.402 0.000 1.086 229 R CA 0.137 55.939 56.100 -0.497 0.000 1.160 229 R CB 1.365 31.103 30.300 -0.937 0.000 1.138 229 R HN 0.649 nan 8.270 nan 0.000 0.567 230 V N -1.668 118.103 119.914 -0.237 0.000 3.155 230 V HA 0.367 4.487 4.120 0.000 0.000 0.313 230 V C 0.937 177.094 176.094 0.105 0.000 1.162 230 V CA -0.993 61.262 62.300 -0.075 0.000 1.048 230 V CB 1.459 33.152 31.823 -0.217 0.000 1.092 230 V HN 1.107 nan 8.190 nan 0.000 0.447 231 W N 0.008 121.207 121.300 -0.169 0.000 2.611 231 W HA 0.082 4.742 4.660 0.000 0.000 0.251 231 W C 1.458 177.947 176.519 -0.050 0.000 1.265 231 W CA 0.612 57.743 57.345 -0.356 0.000 1.295 231 W CB -0.488 28.341 29.460 -1.052 0.000 1.129 231 W HN 0.632 nan 8.180 nan 0.000 0.630 232 R N 0.756 120.858 120.500 -0.664 0.000 2.153 232 R HA -0.039 4.301 4.340 0.000 0.000 0.218 232 R C 0.012 176.289 176.300 -0.038 0.000 1.072 232 R CA 0.669 56.423 56.100 -0.575 0.000 0.990 232 R CB -0.358 29.439 30.300 -0.838 0.000 0.889 232 R HN -0.082 nan 8.270 nan 0.000 0.452 233 D N 0.978 121.394 120.400 0.026 0.000 2.368 233 D HA 0.069 4.709 4.640 0.000 0.000 0.268 233 D C 0.826 177.271 176.300 0.243 0.000 1.298 233 D CA 0.994 55.063 54.000 0.115 0.000 0.938 233 D CB 0.638 41.494 40.800 0.092 0.000 1.101 233 D HN 0.446 nan 8.370 nan 0.000 0.509 234 G N 2.640 111.557 108.800 0.196 0.000 2.149 234 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 234 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 234 G C 0.703 175.737 174.900 0.224 0.000 1.018 234 G CA 0.112 45.324 45.100 0.186 0.000 0.728 234 G HN 0.593 nan 8.290 nan 0.000 0.508 235 W N 0.396 121.745 121.300 0.082 0.000 2.480 235 W HA 0.069 4.729 4.660 0.000 0.000 0.299 235 W C 1.837 178.405 176.519 0.081 0.000 1.187 235 W CA 1.716 59.127 57.345 0.111 0.000 1.347 235 W CB -0.650 28.898 29.460 0.147 0.000 1.121 235 W HN 0.274 nan 8.180 nan 0.000 0.533 236 G N 1.024 109.996 108.800 0.287 0.000 2.491 236 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 236 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 236 G C 1.393 176.303 174.900 0.016 0.000 1.180 236 G CA 1.349 46.541 45.100 0.152 0.000 0.774 236 G HN 0.388 nan 8.290 nan 0.000 0.562 237 E N -0.435 119.780 120.200 0.026 0.000 2.038 237 E HA -0.063 4.287 4.350 0.000 0.000 0.195 237 E C 0.952 177.520 176.600 -0.054 0.000 1.000 237 E CA -0.137 56.262 56.400 -0.001 0.000 0.803 237 E CB -0.208 29.506 29.700 0.023 0.000 0.750 237 E HN 0.273 nan 8.360 nan 0.000 0.448 238 L N 2.579 123.743 121.223 -0.098 0.000 2.653 238 L HA -0.056 4.284 4.340 0.000 0.000 0.288 238 L C -2.154 174.589 176.870 -0.211 0.000 1.243 238 L CA -0.441 54.295 54.840 -0.172 0.000 0.906 238 L CB 0.152 42.042 42.059 -0.281 0.000 1.154 238 L HN -0.070 nan 8.230 nan 0.000 0.498 239 P HA 0.066 nan 4.420 nan 0.000 0.271 239 P C -0.586 176.582 177.300 -0.219 0.000 1.216 239 P CA -0.383 62.629 63.100 -0.147 0.000 0.776 239 P CB 0.285 31.932 31.700 -0.089 0.000 0.881 240 T N 1.690 116.140 114.554 -0.174 0.000 2.908 240 T HA 0.074 4.424 4.350 0.000 0.000 0.325 240 T C 0.594 175.176 174.700 -0.196 0.000 1.092 240 T CA 0.517 62.510 62.100 -0.178 0.000 1.125 240 T CB -0.212 68.600 68.868 -0.093 0.000 1.016 240 T HN 0.283 nan 8.240 nan 0.000 0.550 241 S N 1.644 117.199 115.700 -0.241 0.000 2.601 241 S HA 0.477 4.947 4.470 0.000 0.000 0.312 241 S C -0.172 174.399 174.600 -0.048 0.000 1.107 241 S CA -0.824 57.179 58.200 -0.329 0.000 1.129 241 S CB -0.013 62.654 63.200 -0.887 0.000 0.982 241 S HN 0.782 nan 8.310 nan 0.000 0.469 242 C N 0.605 119.942 119.300 0.063 0.000 3.028 242 C HA 0.727 5.187 4.460 0.000 0.000 0.338 242 C C 2.307 177.354 174.990 0.095 0.000 1.366 242 C CA -0.631 58.427 59.018 0.066 0.000 1.610 242 C CB 0.403 28.160 27.740 0.028 0.000 2.063 242 C HN 0.836 nan 8.230 nan 0.000 0.463 243 G N 0.801 109.626 108.800 0.042 0.000 2.803 243 G HA2 -0.323 3.637 3.960 0.000 0.000 0.227 243 G HA3 -0.323 3.637 3.960 0.000 0.000 0.227 243 G C 1.638 176.569 174.900 0.052 0.000 1.129 243 G CA 2.241 47.356 45.100 0.024 0.000 0.755 243 G HN 1.197 nan 8.290 nan 0.000 0.634 244 A N 0.090 122.945 122.820 0.059 0.000 1.859 244 A HA -0.125 4.195 4.320 0.000 0.000 0.217 244 A C 2.262 179.914 177.584 0.114 0.000 1.198 244 A CA 2.114 54.195 52.037 0.074 0.000 0.629 244 A CB -0.918 18.117 19.000 0.060 0.000 0.830 244 A HN 0.744 nan 8.150 nan 0.000 0.446 245 Y N 0.730 121.042 120.300 0.018 0.000 2.145 245 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 245 Y C 2.262 178.184 175.900 0.037 0.000 1.145 245 Y CA 2.326 60.443 58.100 0.028 0.000 1.148 245 Y CB -0.297 38.172 38.460 0.014 0.000 0.981 245 Y HN 0.293 nan 8.280 nan 0.000 0.507 246 K N -0.671 119.754 120.400 0.042 0.000 1.977 246 K HA -0.322 3.998 4.320 0.000 0.000 0.218 246 K C 2.082 178.614 176.600 -0.114 0.000 1.051 246 K CA 2.039 58.270 56.287 -0.092 0.000 0.953 246 K CB -0.743 31.717 32.500 -0.066 0.000 0.727 246 K HN 0.438 nan 8.250 nan 0.000 0.445 247 H N 0.803 119.805 119.070 -0.112 0.000 2.362 247 H HA -0.157 4.399 4.556 0.000 0.000 0.294 247 H C 2.058 177.329 175.328 -0.095 0.000 1.113 247 H CA 2.100 58.093 56.048 -0.092 0.000 1.253 247 H CB 0.029 29.754 29.762 -0.062 0.000 1.363 247 H HN 0.087 nan 8.280 nan 0.000 0.494 248 R N -0.373 120.058 120.500 -0.115 0.000 2.127 248 R HA -0.100 4.240 4.340 0.000 0.000 0.238 248 R C 2.239 178.457 176.300 -0.136 0.000 1.134 248 R CA 1.019 57.029 56.100 -0.150 0.000 0.975 248 R CB -0.306 29.919 30.300 -0.125 0.000 0.865 248 R HN 0.457 nan 8.270 nan 0.000 0.447 249 A N -0.171 122.555 122.820 -0.156 0.000 2.119 249 A HA -0.099 4.221 4.320 0.000 0.000 0.217 249 A C 1.989 179.510 177.584 -0.104 0.000 1.153 249 A CA 1.597 53.589 52.037 -0.075 0.000 0.692 249 A CB -0.457 18.415 19.000 -0.213 0.000 0.799 249 A HN 0.572 nan 8.150 nan 0.000 0.458 250 T N -1.717 112.727 114.554 -0.182 0.000 3.043 250 T HA 0.002 4.352 4.350 0.000 0.000 0.263 250 T C 0.815 175.416 174.700 -0.166 0.000 1.094 250 T CA 0.169 62.160 62.100 -0.182 0.000 1.127 250 T CB -0.346 68.387 68.868 -0.225 0.000 0.905 250 T HN 0.550 nan 8.240 nan 0.000 0.490 251 Q N 2.028 121.717 119.800 -0.185 0.000 2.352 251 Q HA 0.272 4.612 4.340 0.000 0.000 0.260 251 Q C 0.331 176.304 176.000 -0.045 0.000 0.976 251 Q CA -0.291 55.437 55.803 -0.126 0.000 0.881 251 Q CB 0.851 29.511 28.738 -0.130 0.000 1.235 251 Q HN 0.580 nan 8.270 nan 0.000 0.419 252 M N 1.343 120.927 119.600 -0.027 0.000 2.238 252 M HA 0.024 4.504 4.480 0.000 0.000 0.347 252 M C -0.656 175.657 176.300 0.022 0.000 1.173 252 M CA 0.911 56.220 55.300 0.015 0.000 1.147 252 M CB 0.394 33.001 32.600 0.010 0.000 1.547 252 M HN 0.830 nan 8.290 nan 0.000 0.455 253 D N 1.607 122.047 120.400 0.066 0.000 2.837 253 D HA -0.246 4.394 4.640 0.000 0.000 0.195 253 D C 1.228 177.516 176.300 -0.020 0.000 1.033 253 D CA 1.461 55.480 54.000 0.032 0.000 1.021 253 D CB -0.690 40.108 40.800 -0.004 0.000 1.101 253 D HN 0.876 nan 8.370 nan 0.000 0.431 254 A N -0.917 121.902 122.820 -0.003 0.000 1.971 254 A HA -0.016 4.304 4.320 0.000 0.000 0.222 254 A C 0.762 178.187 177.584 -0.265 0.000 1.182 254 A CA 1.492 53.471 52.037 -0.097 0.000 0.649 254 A CB -0.206 18.784 19.000 -0.016 0.000 0.818 254 A HN 0.362 nan 8.150 nan 0.000 0.458 255 F N -2.186 117.720 119.950 -0.074 0.000 2.611 255 F HA 0.567 5.094 4.527 0.000 0.000 0.324 255 F C 0.182 175.726 175.800 -0.426 0.000 1.061 255 F CA -0.481 57.450 58.000 -0.115 0.000 0.954 255 F CB 1.741 40.758 39.000 0.028 0.000 1.301 255 F HN 0.390 nan 8.300 nan 0.000 0.482 256 Q N -0.181 119.388 119.800 -0.385 0.000 2.630 256 Q HA 0.348 4.688 4.340 0.000 0.000 0.295 256 Q C -1.496 174.226 176.000 -0.463 0.000 0.944 256 Q CA -1.137 54.023 55.803 -1.073 0.000 0.766 256 Q CB 2.003 30.375 28.738 -0.610 0.000 1.471 256 Q HN 0.663 nan 8.270 nan 0.000 0.416 257 E N 0.842 120.863 120.200 -0.300 0.000 2.442 257 E HA 0.041 4.391 4.350 0.000 0.000 0.262 257 E C -0.899 175.749 176.600 0.080 0.000 1.004 257 E CA 0.229 56.720 56.400 0.151 0.000 0.928 257 E CB 0.632 30.485 29.700 0.255 0.000 0.937 257 E HN 0.329 nan 8.360 nan 0.000 0.446 258 R N 3.435 124.032 120.500 0.161 0.000 2.510 258 R HA 0.149 4.489 4.340 0.000 0.000 0.287 258 R C 0.131 176.467 176.300 0.059 0.000 1.084 258 R CA -0.402 55.753 56.100 0.091 0.000 0.934 258 R CB 1.713 32.074 30.300 0.102 0.000 1.201 258 R HN 0.438 nan 8.270 nan 0.000 0.431 259 V N 0.970 120.825 119.914 -0.099 0.000 2.719 259 V HA -0.023 4.097 4.120 0.000 0.000 0.252 259 V C 1.416 177.458 176.094 -0.086 0.000 1.065 259 V CA 2.187 64.310 62.300 -0.294 0.000 1.086 259 V CB -0.111 31.547 31.823 -0.275 0.000 0.700 259 V HN 0.864 nan 8.190 nan 0.000 0.467 260 S N 1.644 117.347 115.700 0.004 0.000 2.078 260 S HA 0.578 5.048 4.470 0.000 0.000 0.168 260 S C -1.955 172.715 174.600 0.116 0.000 1.542 260 S CA -1.211 57.024 58.200 0.059 0.000 1.223 260 S CB -0.122 63.096 63.200 0.031 0.000 1.152 260 S HN 0.266 nan 8.310 nan 0.000 0.452 261 P HA 0.335 nan 4.420 nan 0.000 0.277 261 P C -0.355 177.103 177.300 0.264 0.000 1.240 261 P CA -0.189 63.041 63.100 0.217 0.000 0.798 261 P CB 0.881 32.738 31.700 0.263 0.000 0.979 262 E N 0.198 120.515 120.200 0.194 0.000 2.392 262 E HA 0.014 4.364 4.350 0.000 0.000 0.256 262 E C 1.118 177.820 176.600 0.171 0.000 1.145 262 E CA -0.651 55.864 56.400 0.192 0.000 0.929 262 E CB 0.354 30.126 29.700 0.119 0.000 0.998 262 E HN 0.274 nan 8.360 nan 0.000 0.442 263 L N 1.986 123.297 121.223 0.147 0.000 2.043 263 L HA -0.117 4.223 4.340 0.000 0.000 0.212 263 L C 1.952 178.836 176.870 0.023 0.000 1.075 263 L CA 2.522 57.343 54.840 -0.031 0.000 0.752 263 L CB -0.923 41.191 42.059 0.093 0.000 0.891 263 L HN 0.721 nan 8.230 nan 0.000 0.432 264 G N -1.532 107.320 108.800 0.087 0.000 2.498 264 G HA2 -0.223 3.738 3.960 0.000 0.000 0.219 264 G HA3 -0.223 3.738 3.960 0.000 0.000 0.219 264 G C 1.189 176.268 174.900 0.299 0.000 1.119 264 G CA 0.727 45.920 45.100 0.155 0.000 0.766 264 G HN 0.463 nan 8.290 nan 0.000 0.552 265 D N 0.178 120.725 120.400 0.245 0.000 2.348 265 D HA 0.000 4.640 4.640 0.000 0.000 0.216 265 D C 1.606 178.054 176.300 0.247 0.000 0.970 265 D CA 1.037 55.253 54.000 0.360 0.000 0.889 265 D CB 0.215 41.156 40.800 0.236 0.000 0.912 265 D HN 0.460 nan 8.370 nan 0.000 0.524 266 T N -3.051 111.558 114.554 0.091 0.000 2.950 266 T HA 0.364 4.714 4.350 0.000 0.000 0.288 266 T C 1.520 176.150 174.700 -0.116 0.000 1.035 266 T CA -0.785 61.278 62.100 -0.062 0.000 1.028 266 T CB 1.542 70.307 68.868 -0.172 0.000 1.109 266 T HN -0.178 nan 8.240 nan 0.000 0.514 267 L N -0.124 120.930 121.223 -0.281 0.000 2.263 267 L HA -0.063 4.277 4.340 0.000 0.000 0.216 267 L C 2.056 178.861 176.870 -0.109 0.000 1.111 267 L CA 1.425 56.098 54.840 -0.277 0.000 0.773 267 L CB -0.641 41.188 42.059 -0.383 0.000 0.906 267 L HN 0.646 nan 8.230 nan 0.000 0.439 268 F N -0.399 119.626 119.950 0.125 0.000 2.259 268 F HA -0.103 4.424 4.527 0.000 0.000 0.298 268 F C 2.586 178.532 175.800 0.243 0.000 1.088 268 F CA 0.781 58.942 58.000 0.269 0.000 1.358 268 F CB -1.010 38.132 39.000 0.238 0.000 1.040 268 F HN 0.007 nan 8.300 nan 0.000 0.505 269 A N 1.029 123.979 122.820 0.218 0.000 1.986 269 A HA -0.197 4.123 4.320 0.000 0.000 0.220 269 A C 2.097 179.558 177.584 -0.205 0.000 1.171 269 A CA 2.039 54.063 52.037 -0.022 0.000 0.640 269 A CB -1.283 17.732 19.000 0.025 0.000 0.811 269 A HN 0.508 nan 8.150 nan 0.000 0.451 270 L N -4.900 116.260 121.223 -0.104 0.000 2.465 270 L HA 0.228 4.569 4.340 0.000 0.000 0.224 270 L C 1.577 178.236 176.870 -0.351 0.000 1.145 270 L CA 1.277 56.002 54.840 -0.193 0.000 0.834 270 L CB -0.765 41.225 42.059 -0.115 0.000 0.944 270 L HN 0.111 nan 8.230 nan 0.000 0.451 271 F N 0.038 119.980 119.950 -0.012 0.000 2.789 271 F HA 0.233 4.760 4.527 0.000 0.000 0.300 271 F C 1.479 177.319 175.800 0.067 0.000 1.132 271 F CA 0.071 58.072 58.000 0.002 0.000 1.404 271 F CB -0.143 38.866 39.000 0.015 0.000 1.114 271 F HN -0.035 nan 8.300 nan 0.000 0.584 272 K N 2.067 122.510 120.400 0.072 0.000 2.142 272 K HA 0.203 4.523 4.320 0.000 0.000 0.250 272 K C -0.669 175.891 176.600 -0.066 0.000 1.148 272 K CA 0.180 56.442 56.287 -0.042 0.000 1.040 272 K CB -0.392 31.818 32.500 -0.484 0.000 1.569 272 K HN 0.077 nan 8.250 nan 0.000 0.361 273 T N 0.127 114.695 114.554 0.024 0.000 2.906 273 T HA 0.157 4.508 4.350 0.000 0.000 0.295 273 T C 1.021 175.746 174.700 0.042 0.000 1.075 273 T CA -0.844 61.266 62.100 0.016 0.000 1.005 273 T CB 1.743 70.635 68.868 0.041 0.000 1.136 273 T HN 0.311 nan 8.240 nan 0.000 0.498 274 Q N 0.445 120.266 119.800 0.035 0.000 2.112 274 Q HA -0.221 4.120 4.340 0.000 0.000 0.206 274 Q C 1.796 177.827 176.000 0.051 0.000 0.987 274 Q CA 1.964 57.794 55.803 0.043 0.000 0.858 274 Q CB -0.298 28.460 28.738 0.034 0.000 0.905 274 Q HN 0.730 nan 8.270 nan 0.000 0.420 275 E N 0.209 120.435 120.200 0.043 0.000 2.169 275 E HA -0.210 4.140 4.350 0.000 0.000 0.202 275 E C 1.304 177.921 176.600 0.028 0.000 1.016 275 E CA 1.250 57.670 56.400 0.032 0.000 0.817 275 E CB -0.057 29.652 29.700 0.016 0.000 0.736 275 E HN 0.363 nan 8.360 nan 0.000 0.462 276 L N -0.309 120.928 121.223 0.023 0.000 2.693 276 L HA 0.248 4.588 4.340 0.000 0.000 0.235 276 L C 0.028 177.023 176.870 0.208 0.000 1.127 276 L CA -0.340 54.522 54.840 0.038 0.000 0.914 276 L CB 0.276 42.260 42.059 -0.125 0.000 1.193 276 L HN -0.023 nan 8.230 nan 0.000 0.502 277 L N 0.063 121.371 121.223 0.141 0.000 2.334 277 L HA 0.347 4.687 4.340 0.000 0.000 0.275 277 L C -0.019 176.907 176.870 0.093 0.000 1.036 277 L CA -0.986 53.933 54.840 0.132 0.000 0.807 277 L CB 1.028 43.159 42.059 0.121 0.000 1.231 277 L HN 0.029 nan 8.230 nan 0.000 0.438 278 D N -0.322 120.122 120.400 0.073 0.000 2.425 278 D HA -0.003 4.637 4.640 0.000 0.000 0.274 278 D C 0.466 176.789 176.300 0.038 0.000 1.242 278 D CA -0.366 53.659 54.000 0.042 0.000 1.060 278 D CB 0.366 41.179 40.800 0.021 0.000 1.112 278 D HN 0.469 nan 8.370 nan 0.000 0.561 279 D N -0.870 119.545 120.400 0.025 0.000 2.178 279 D HA -0.141 4.499 4.640 0.000 0.000 0.201 279 D C 1.162 177.477 176.300 0.025 0.000 0.980 279 D CA 1.066 55.080 54.000 0.022 0.000 0.842 279 D CB -0.158 40.651 40.800 0.014 0.000 0.948 279 D HN 0.455 nan 8.370 nan 0.000 0.472 280 R N -0.357 120.161 120.500 0.029 0.000 2.552 280 R HA 0.451 4.791 4.340 0.000 0.000 0.314 280 R C 1.149 177.477 176.300 0.046 0.000 1.041 280 R CA 0.268 56.387 56.100 0.032 0.000 1.076 280 R CB 0.314 30.630 30.300 0.026 0.000 1.290 280 R HN 0.047 nan 8.270 nan 0.000 0.563 281 G N 0.011 108.845 108.800 0.057 0.000 2.157 281 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 281 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 281 G C 0.004 174.978 174.900 0.122 0.000 0.979 281 G CA 0.035 45.181 45.100 0.077 0.000 0.650 281 G HN 0.165 nan 8.290 nan 0.000 0.529 282 V N 1.258 121.239 119.914 0.112 0.000 2.427 282 V HA 0.577 4.697 4.120 0.000 0.000 0.286 282 V C 1.250 177.426 176.094 0.137 0.000 1.034 282 V CA -1.024 61.359 62.300 0.137 0.000 0.893 282 V CB 1.855 33.727 31.823 0.081 0.000 0.982 282 V HN 0.411 nan 8.190 nan 0.000 0.452 283 I N 4.671 125.358 120.570 0.195 0.000 2.752 283 I HA 0.049 4.219 4.170 0.000 0.000 0.289 283 I C 0.254 176.394 176.117 0.039 0.000 1.197 283 I CA 0.115 61.510 61.300 0.158 0.000 1.432 283 I CB 0.362 38.455 38.000 0.154 0.000 1.359 283 I HN 0.551 nan 8.210 nan 0.000 0.571 284 L N 8.084 129.315 121.223 0.013 0.000 2.485 284 L HA 0.003 4.343 4.340 0.000 0.000 0.275 284 L C 1.609 178.300 176.870 -0.298 0.000 1.207 284 L CA -0.166 54.567 54.840 -0.179 0.000 0.855 284 L CB 0.304 42.155 42.059 -0.347 0.000 1.114 284 L HN 0.693 nan 8.230 nan 0.000 0.485 285 E N 1.928 121.889 120.200 -0.398 0.000 2.070 285 E HA -0.210 4.140 4.350 0.000 0.000 0.197 285 E C 1.973 177.918 176.600 -1.092 0.000 1.004 285 E CA 1.207 57.234 56.400 -0.622 0.000 0.805 285 E CB -0.083 29.239 29.700 -0.630 0.000 0.744 285 E HN 0.610 nan 8.360 nan 0.000 0.451 286 V N 1.490 120.776 119.914 -1.045 0.000 2.392 286 V HA -0.251 3.869 4.120 0.000 0.000 0.249 286 V C 2.048 177.938 176.094 -0.340 0.000 1.059 286 V CA 1.979 63.796 62.300 -0.804 0.000 1.051 286 V CB -0.378 31.116 31.823 -0.547 0.000 0.658 286 V HN 0.299 nan 8.190 nan 0.000 0.455 287 H N 0.073 118.986 119.070 -0.263 0.000 2.436 287 H HA 0.179 4.735 4.556 0.000 0.000 0.294 287 H C 2.300 177.469 175.328 -0.266 0.000 1.048 287 H CA 1.226 57.152 56.048 -0.204 0.000 1.353 287 H CB -0.678 28.990 29.762 -0.157 0.000 1.414 287 H HN 0.552 nan 8.280 nan 0.000 0.536 288 A N 0.993 123.731 122.820 -0.137 0.000 1.902 288 A HA -0.161 4.159 4.320 0.000 0.000 0.217 288 A C 1.906 179.579 177.584 0.149 0.000 1.181 288 A CA 1.103 53.109 52.037 -0.051 0.000 0.623 288 A CB -0.859 18.236 19.000 0.158 0.000 0.818 288 A HN 0.321 nan 8.150 nan 0.000 0.443 289 W N -0.157 121.132 121.300 -0.018 0.000 2.321 289 W HA -0.139 4.521 4.660 0.000 0.000 0.306 289 W C 2.777 179.254 176.519 -0.070 0.000 1.217 289 W CA 0.887 58.221 57.345 -0.018 0.000 1.257 289 W CB -1.271 28.173 29.460 -0.027 0.000 1.145 289 W HN 0.447 nan 8.180 nan 0.000 0.509 290 A N -0.210 122.663 122.820 0.088 0.000 1.898 290 A HA -0.121 4.199 4.320 0.000 0.000 0.216 290 A C 2.186 179.638 177.584 -0.221 0.000 1.181 290 A CA 1.406 53.402 52.037 -0.069 0.000 0.620 290 A CB -1.006 17.923 19.000 -0.118 0.000 0.819 290 A HN 0.206 nan 8.150 nan 0.000 0.442 291 L N -0.484 120.484 121.223 -0.425 0.000 2.046 291 L HA -0.197 4.143 4.340 0.000 0.000 0.208 291 L C 2.132 178.815 176.870 -0.312 0.000 1.077 291 L CA 1.500 55.932 54.840 -0.680 0.000 0.747 291 L CB -0.728 40.374 42.059 -1.596 0.000 0.896 291 L HN 0.364 nan 8.230 nan 0.000 0.432 292 D N 0.225 120.647 120.400 0.037 0.000 2.116 292 D HA -0.203 4.437 4.640 0.000 0.000 0.193 292 D C 2.152 178.533 176.300 0.135 0.000 0.998 292 D CA 1.697 55.865 54.000 0.280 0.000 0.836 292 D CB 0.073 41.042 40.800 0.282 0.000 0.951 292 D HN 0.341 nan 8.370 nan 0.000 0.449 293 A N 0.590 123.444 122.820 0.056 0.000 1.898 293 A HA -0.120 4.200 4.320 0.000 0.000 0.216 293 A C 2.168 179.767 177.584 0.025 0.000 1.181 293 A CA 0.859 52.911 52.037 0.025 0.000 0.620 293 A CB -0.688 18.311 19.000 -0.002 0.000 0.819 293 A HN 0.228 nan 8.150 nan 0.000 0.442 294 L N -0.321 120.904 121.223 0.004 0.000 1.990 294 L HA -0.211 4.129 4.340 0.000 0.000 0.213 294 L C 2.555 179.498 176.870 0.122 0.000 1.072 294 L CA 2.825 57.677 54.840 0.020 0.000 0.755 294 L CB -0.526 41.512 42.059 -0.034 0.000 0.889 294 L HN 0.569 nan 8.230 nan 0.000 0.432 295 M N -1.815 117.938 119.600 0.254 0.000 2.202 295 M HA -0.229 4.251 4.480 0.000 0.000 0.262 295 M C 2.122 178.529 176.300 0.178 0.000 1.063 295 M CA 1.902 57.401 55.300 0.331 0.000 1.097 295 M CB -0.135 32.702 32.600 0.395 0.000 1.382 295 M HN 0.389 nan 8.290 nan 0.000 0.413 296 L N 0.499 121.793 121.223 0.119 0.000 2.072 296 L HA -0.125 4.215 4.340 0.000 0.000 0.205 296 L C 2.157 179.058 176.870 0.052 0.000 1.079 296 L CA 1.801 56.684 54.840 0.071 0.000 0.752 296 L CB -0.338 41.748 42.059 0.045 0.000 0.906 296 L HN 0.216 nan 8.230 nan 0.000 0.436 297 K N -0.868 119.556 120.400 0.041 0.000 2.217 297 K HA -0.015 4.305 4.320 0.000 0.000 0.202 297 K C 1.627 178.231 176.600 0.008 0.000 1.051 297 K CA 0.994 57.293 56.287 0.020 0.000 0.952 297 K CB -0.034 32.466 32.500 0.001 0.000 0.736 297 K HN 0.281 nan 8.250 nan 0.000 0.453 298 L N 0.225 121.453 121.223 0.008 0.000 2.611 298 L HA 0.138 4.478 4.340 0.000 0.000 0.229 298 L C 2.089 178.952 176.870 -0.011 0.000 1.137 298 L CA -0.007 54.813 54.840 -0.034 0.000 0.901 298 L CB -0.033 42.004 42.059 -0.036 0.000 1.098 298 L HN 0.060 nan 8.230 nan 0.000 0.456 299 R N 0.435 120.949 120.500 0.023 0.000 2.161 299 R HA -0.003 4.337 4.340 0.000 0.000 0.213 299 R C 1.058 177.367 176.300 0.015 0.000 1.055 299 R CA 0.681 56.801 56.100 0.032 0.000 0.996 299 R CB 0.244 30.572 30.300 0.047 0.000 0.901 299 R HN 0.323 nan 8.270 nan 0.000 0.456 300 N N 0.634 119.342 118.700 0.014 0.000 2.322 300 N HA 0.059 4.799 4.740 0.000 0.000 0.216 300 N C -0.763 174.754 175.510 0.012 0.000 1.144 300 N CA 0.255 53.318 53.050 0.022 0.000 0.830 300 N CB 0.546 39.057 38.487 0.041 0.000 1.034 300 N HN 0.199 nan 8.380 nan 0.000 0.484 301 L N 1.267 122.475 121.223 -0.026 0.000 2.283 301 L HA 0.254 4.594 4.340 0.000 0.000 0.281 301 L C 0.269 177.102 176.870 -0.063 0.000 1.033 301 L CA -0.344 54.461 54.840 -0.059 0.000 0.848 301 L CB 0.762 42.722 42.059 -0.165 0.000 1.226 301 L HN -0.002 nan 8.230 nan 0.000 0.429 302 N N 2.727 121.412 118.700 -0.025 0.000 2.405 302 N HA 0.139 4.879 4.740 0.000 0.000 0.260 302 N C -0.687 174.685 175.510 -0.230 0.000 1.152 302 N CA -0.317 52.675 53.050 -0.097 0.000 0.948 302 N CB 1.308 39.811 38.487 0.028 0.000 1.111 302 N HN 0.259 nan 8.380 nan 0.000 0.485 303 V N 5.411 125.077 119.914 -0.412 0.000 2.509 303 V HA 0.515 4.635 4.120 0.000 0.000 0.284 303 V C -0.963 174.717 176.094 -0.690 0.000 1.047 303 V CA 0.050 62.104 62.300 -0.410 0.000 0.952 303 V CB 0.279 31.873 31.823 -0.381 0.000 0.988 303 V HN 0.541 nan 8.190 nan 0.000 0.469 304 F N 3.458 123.428 119.950 0.032 0.000 2.643 304 F HA 0.686 5.214 4.527 0.001 0.000 0.314 304 F C 0.188 176.032 175.800 0.074 0.000 1.096 304 F CA -0.559 57.487 58.000 0.077 0.000 0.953 304 F CB 2.271 41.315 39.000 0.073 0.000 1.345 304 F HN 0.527 nan 8.300 nan 0.000 0.468 305 S N 0.977 116.864 115.700 0.313 0.000 2.607 305 S HA 0.965 5.435 4.470 0.000 0.000 0.303 305 S C -1.123 173.571 174.600 0.157 0.000 1.086 305 S CA -0.517 57.802 58.200 0.198 0.000 0.995 305 S CB 1.976 65.296 63.200 0.199 0.000 1.084 305 S HN 1.244 nan 8.310 nan 0.000 0.507 306 A N 1.486 124.363 122.820 0.095 0.000 2.465 306 A HA 0.548 4.868 4.320 0.000 0.000 0.292 306 A C -1.211 176.394 177.584 0.034 0.000 1.041 306 A CA -0.657 51.417 52.037 0.062 0.000 0.718 306 A CB 1.249 20.277 19.000 0.046 0.000 1.266 306 A HN 0.916 nan 8.150 nan 0.000 0.403 307 D N 3.444 123.865 120.400 0.036 0.000 2.280 307 D HA 0.283 4.923 4.640 0.000 0.000 0.243 307 D C -0.522 175.781 176.300 0.006 0.000 1.129 307 D CA -0.195 53.817 54.000 0.020 0.000 0.848 307 D CB 0.940 41.762 40.800 0.037 0.000 1.107 307 D HN 0.492 nan 8.370 nan 0.000 0.471 308 L N 3.908 125.123 121.223 -0.014 0.000 2.990 308 L HA 0.085 4.425 4.340 0.000 0.000 0.231 308 L C 1.633 178.498 176.870 -0.007 0.000 1.341 308 L CA -0.331 54.500 54.840 -0.014 0.000 1.208 308 L CB 0.081 42.124 42.059 -0.028 0.000 1.571 308 L HN 0.324 nan 8.230 nan 0.000 0.453 309 S N -0.176 115.525 115.700 0.002 0.000 2.371 309 S HA 0.059 4.529 4.470 0.000 0.000 0.221 309 S C 1.416 176.021 174.600 0.008 0.000 1.036 309 S CA 0.687 58.892 58.200 0.008 0.000 0.965 309 S CB 0.164 63.371 63.200 0.013 0.000 0.845 309 S HN 0.665 nan 8.310 nan 0.000 0.475 310 G N 1.509 110.314 108.800 0.007 0.000 2.529 310 G HA2 0.325 4.286 3.960 0.000 0.000 0.277 310 G HA3 0.325 4.286 3.960 0.000 0.000 0.277 310 G C -0.028 174.875 174.900 0.004 0.000 1.383 310 G CA -0.215 44.889 45.100 0.006 0.000 1.050 310 G HN 0.414 nan 8.290 nan 0.000 0.526 311 T N -0.663 113.892 114.554 0.003 0.000 2.899 311 T HA 0.308 4.658 4.350 0.000 0.000 0.295 311 T C -1.660 173.038 174.700 -0.003 0.000 1.033 311 T CA -1.084 61.016 62.100 0.001 0.000 1.084 311 T CB 1.524 70.391 68.868 -0.000 0.000 0.979 311 T HN 0.160 nan 8.240 nan 0.000 0.532 312 P HA -0.215 nan 4.420 nan 0.000 0.217 312 P C 1.758 179.048 177.300 -0.017 0.000 1.158 312 P CA 1.055 64.148 63.100 -0.012 0.000 0.887 312 P CB 0.062 31.753 31.700 -0.016 0.000 0.792 313 R N -0.008 120.483 120.500 -0.015 0.000 2.083 313 R HA -0.166 4.175 4.340 0.000 0.000 0.237 313 R C 2.363 178.656 176.300 -0.012 0.000 1.137 313 R CA 1.830 57.920 56.100 -0.016 0.000 0.951 313 R CB -1.180 29.112 30.300 -0.013 0.000 0.851 313 R HN 0.272 nan 8.270 nan 0.000 0.434 314 Q N -0.840 118.956 119.800 -0.007 0.000 2.030 314 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 314 Q C 2.453 178.450 176.000 -0.004 0.000 0.986 314 Q CA 1.781 57.581 55.803 -0.004 0.000 0.843 314 Q CB -0.436 28.302 28.738 -0.001 0.000 0.904 314 Q HN 0.401 nan 8.270 nan 0.000 0.420 315 C N 0.665 119.962 119.300 -0.004 0.000 2.376 315 C HA -0.254 4.206 4.460 0.000 0.000 0.275 315 C C 2.977 177.964 174.990 -0.006 0.000 1.200 315 C CA 0.981 59.997 59.018 -0.003 0.000 1.756 315 C CB -1.364 26.374 27.740 -0.004 0.000 2.050 315 C HN 0.678 nan 8.230 nan 0.000 0.460 316 A N 0.446 123.258 122.820 -0.012 0.000 1.884 316 A HA -0.113 4.207 4.320 0.000 0.000 0.219 316 A C 2.348 179.924 177.584 -0.014 0.000 1.197 316 A CA 2.672 54.699 52.037 -0.016 0.000 0.637 316 A CB -1.140 17.845 19.000 -0.025 0.000 0.827 316 A HN 0.708 nan 8.150 nan 0.000 0.450 317 A N -1.094 121.718 122.820 -0.012 0.000 2.121 317 A HA 0.137 4.457 4.320 0.000 0.000 0.218 317 A C 2.142 179.719 177.584 -0.012 0.000 1.154 317 A CA 1.528 53.558 52.037 -0.012 0.000 0.679 317 A CB -0.625 18.369 19.000 -0.009 0.000 0.795 317 A HN 0.377 nan 8.150 nan 0.000 0.458 318 V N -0.682 119.227 119.914 -0.009 0.000 2.323 318 V HA -0.188 3.933 4.120 0.000 0.000 0.244 318 V C 2.561 178.644 176.094 -0.018 0.000 1.041 318 V CA 1.873 64.169 62.300 -0.006 0.000 1.025 318 V CB -0.596 31.229 31.823 0.004 0.000 0.656 318 V HN 0.373 nan 8.190 nan 0.000 0.451 319 V N -0.058 119.846 119.914 -0.017 0.000 2.295 319 V HA -0.229 3.891 4.120 0.000 0.000 0.246 319 V C 2.487 178.548 176.094 -0.054 0.000 1.049 319 V CA 1.916 64.198 62.300 -0.030 0.000 1.024 319 V CB -0.677 31.143 31.823 -0.005 0.000 0.648 319 V HN 0.581 nan 8.190 nan 0.000 0.447 320 E N 0.661 120.839 120.200 -0.036 0.000 2.265 320 E HA -0.164 4.187 4.350 0.000 0.000 0.196 320 E C 2.413 178.984 176.600 -0.048 0.000 0.996 320 E CA 1.507 57.885 56.400 -0.038 0.000 0.832 320 E CB -0.218 29.468 29.700 -0.023 0.000 0.756 320 E HN 0.782 nan 8.360 nan 0.000 0.491 321 S N 0.987 116.658 115.700 -0.047 0.000 2.414 321 S HA -0.086 4.384 4.470 0.000 0.000 0.227 321 S C 1.912 176.471 174.600 -0.069 0.000 1.022 321 S CA 0.350 58.525 58.200 -0.043 0.000 0.958 321 S CB -0.463 62.722 63.200 -0.025 0.000 0.797 321 S HN 0.216 nan 8.310 nan 0.000 0.493 322 L N 0.312 121.460 121.223 -0.124 0.000 2.672 322 L HA 0.470 4.810 4.340 0.000 0.000 0.236 322 L C 1.628 178.335 176.870 -0.272 0.000 1.186 322 L CA 0.053 54.757 54.840 -0.226 0.000 0.977 322 L CB -0.704 41.126 42.059 -0.382 0.000 1.203 322 L HN 0.131 nan 8.230 nan 0.000 0.448 323 L N 0.626 121.758 121.223 -0.151 0.000 2.027 323 L HA -0.048 4.292 4.340 0.000 0.000 0.206 323 L C 0.032 176.858 176.870 -0.073 0.000 1.074 323 L CA 1.456 56.230 54.840 -0.110 0.000 0.745 323 L CB -1.142 40.881 42.059 -0.059 0.000 0.898 323 L HN 0.329 nan 8.230 nan 0.000 0.433 324 P HA -0.187 nan 4.420 nan 0.000 0.220 324 P C 1.394 178.700 177.300 0.009 0.000 1.144 324 P CA 1.121 64.214 63.100 -0.011 0.000 0.800 324 P CB 0.071 31.769 31.700 -0.002 0.000 0.772 325 L N -2.772 118.444 121.223 -0.012 0.000 2.446 325 L HA 0.147 4.487 4.340 0.000 0.000 0.219 325 L C 1.437 178.400 176.870 0.156 0.000 1.116 325 L CA 0.631 55.520 54.840 0.082 0.000 0.844 325 L CB -1.286 40.849 42.059 0.127 0.000 0.970 325 L HN 0.092 nan 8.230 nan 0.000 0.457 326 M N -1.297 118.321 119.600 0.031 0.000 2.114 326 M HA 0.071 4.551 4.480 0.000 0.000 0.293 326 M C 0.609 176.983 176.300 0.124 0.000 1.201 326 M CA 0.218 55.581 55.300 0.106 0.000 1.107 326 M CB 0.681 33.263 32.600 -0.031 0.000 1.405 326 M HN -0.154 nan 8.290 nan 0.000 0.486 327 S N 0.834 116.615 115.700 0.135 0.000 2.452 327 S HA 0.349 4.819 4.470 0.000 0.000 0.284 327 S C -0.506 174.127 174.600 0.055 0.000 1.171 327 S CA -0.797 57.458 58.200 0.092 0.000 1.064 327 S CB 0.489 63.745 63.200 0.093 0.000 0.967 327 S HN 0.643 nan 8.310 nan 0.000 0.484 328 S N 2.741 118.470 115.700 0.049 0.000 2.565 328 S HA 0.763 5.233 4.470 0.000 0.000 0.290 328 S C -0.004 174.623 174.600 0.044 0.000 1.150 328 S CA -0.821 57.403 58.200 0.041 0.000 1.058 328 S CB 1.302 64.526 63.200 0.041 0.000 1.032 328 S HN 0.635 nan 8.310 nan 0.000 0.510 329 T N 0.213 114.796 114.554 0.050 0.000 2.950 329 T HA 0.635 4.986 4.350 0.000 0.000 0.288 329 T C -0.331 174.409 174.700 0.067 0.000 1.035 329 T CA -1.068 61.069 62.100 0.062 0.000 1.028 329 T CB 0.579 69.497 68.868 0.084 0.000 1.109 329 T HN 0.608 nan 8.240 nan 0.000 0.514 330 L N 2.025 123.287 121.223 0.064 0.000 2.277 330 L HA 0.529 4.870 4.340 0.000 0.000 0.284 330 L C 0.349 177.257 176.870 0.063 0.000 1.028 330 L CA -0.604 54.272 54.840 0.060 0.000 0.835 330 L CB 1.272 43.361 42.059 0.050 0.000 1.215 330 L HN 0.742 nan 8.230 nan 0.000 0.425 331 S N 1.552 117.293 115.700 0.068 0.000 2.638 331 S HA 0.459 4.930 4.470 0.000 0.000 0.298 331 S C -0.791 173.846 174.600 0.062 0.000 1.111 331 S CA -0.824 57.411 58.200 0.058 0.000 1.027 331 S CB 1.357 64.590 63.200 0.056 0.000 1.064 331 S HN 0.670 nan 8.310 nan 0.000 0.525 332 D N 1.354 121.784 120.400 0.051 0.000 2.283 332 D HA 0.212 4.853 4.640 0.000 0.000 0.248 332 D C 0.455 176.811 176.300 0.093 0.000 1.072 332 D CA -0.623 53.425 54.000 0.080 0.000 0.929 332 D CB 0.247 41.082 40.800 0.059 0.000 1.182 332 D HN 0.427 nan 8.370 nan 0.000 0.433 333 F N 0.559 120.516 119.950 0.011 0.000 2.408 333 F HA -0.130 4.397 4.527 0.000 0.000 0.300 333 F C 1.277 177.083 175.800 0.009 0.000 1.090 333 F CA 1.220 59.228 58.000 0.013 0.000 1.427 333 F CB 0.069 39.076 39.000 0.012 0.000 1.070 333 F HN 0.270 nan 8.300 nan 0.000 0.549 334 D N -0.483 119.955 120.400 0.063 0.000 2.097 334 D HA -0.140 4.500 4.640 0.000 0.000 0.197 334 D C 2.476 178.709 176.300 -0.112 0.000 0.984 334 D CA 1.657 55.646 54.000 -0.018 0.000 0.826 334 D CB -0.399 40.419 40.800 0.030 0.000 0.973 334 D HN 0.191 nan 8.370 nan 0.000 0.460 335 S N 0.728 116.371 115.700 -0.095 0.000 2.356 335 S HA -0.167 4.304 4.470 0.000 0.000 0.223 335 S C 2.132 176.649 174.600 -0.139 0.000 1.032 335 S CA 1.147 59.277 58.200 -0.116 0.000 1.005 335 S CB -0.472 62.668 63.200 -0.099 0.000 0.867 335 S HN 0.369 nan 8.310 nan 0.000 0.449 336 A N 1.755 124.473 122.820 -0.169 0.000 1.881 336 A HA -0.226 4.094 4.320 0.000 0.000 0.219 336 A C 2.385 179.831 177.584 -0.231 0.000 1.215 336 A CA 2.354 54.273 52.037 -0.195 0.000 0.648 336 A CB -1.416 17.405 19.000 -0.299 0.000 0.832 336 A HN 0.443 nan 8.150 nan 0.000 0.455 337 S N -0.869 114.605 115.700 -0.378 0.000 2.387 337 S HA -0.103 4.367 4.470 0.000 0.000 0.230 337 S C 2.206 176.733 174.600 -0.123 0.000 1.035 337 S CA 1.437 59.469 58.200 -0.279 0.000 1.014 337 S CB -0.466 62.555 63.200 -0.299 0.000 0.836 337 S HN 0.859 nan 8.310 nan 0.000 0.466 338 A N 0.747 123.506 122.820 -0.102 0.000 1.969 338 A HA 0.068 4.388 4.320 0.000 0.000 0.218 338 A C 2.060 179.654 177.584 0.017 0.000 1.169 338 A CA 0.932 52.947 52.037 -0.037 0.000 0.635 338 A CB -0.515 18.446 19.000 -0.066 0.000 0.810 338 A HN 0.481 nan 8.150 nan 0.000 0.445 339 L N -0.690 120.532 121.223 -0.001 0.000 2.056 339 L HA -0.138 4.202 4.340 0.000 0.000 0.207 339 L C 3.164 180.106 176.870 0.119 0.000 1.078 339 L CA 1.560 56.461 54.840 0.102 0.000 0.749 339 L CB -0.747 41.378 42.059 0.110 0.000 0.901 339 L HN 0.581 nan 8.230 nan 0.000 0.433 340 E N 0.574 120.785 120.200 0.018 0.000 2.110 340 E HA -0.249 4.101 4.350 0.000 0.000 0.193 340 E C 2.202 178.788 176.600 -0.023 0.000 0.988 340 E CA 1.445 57.827 56.400 -0.029 0.000 0.804 340 E CB -0.508 29.161 29.700 -0.053 0.000 0.745 340 E HN 0.422 nan 8.360 nan 0.000 0.458 341 R N -0.225 120.280 120.500 0.007 0.000 2.073 341 R HA 0.049 4.389 4.340 0.000 0.000 0.234 341 R C 2.775 179.107 176.300 0.053 0.000 1.134 341 R CA 1.578 57.692 56.100 0.022 0.000 0.952 341 R CB -0.443 29.878 30.300 0.034 0.000 0.850 341 R HN 0.450 nan 8.270 nan 0.000 0.433 342 A N 0.741 123.641 122.820 0.133 0.000 1.908 342 A HA -0.177 4.143 4.320 0.000 0.000 0.218 342 A C 2.320 180.012 177.584 0.179 0.000 1.181 342 A CA 1.847 54.018 52.037 0.224 0.000 0.627 342 A CB -0.963 18.286 19.000 0.415 0.000 0.818 342 A HN 0.438 nan 8.150 nan 0.000 0.445 343 A N -0.315 122.480 122.820 -0.042 0.000 1.859 343 A HA -0.243 4.077 4.320 0.000 0.000 0.217 343 A C 2.219 179.685 177.584 -0.197 0.000 1.198 343 A CA 2.140 53.892 52.037 -0.475 0.000 0.629 343 A CB -0.626 18.033 19.000 -0.568 0.000 0.830 343 A HN 0.525 nan 8.150 nan 0.000 0.446 344 R N -1.025 119.412 120.500 -0.104 0.000 2.115 344 R HA -0.154 4.186 4.340 0.000 0.000 0.239 344 R C 2.410 178.693 176.300 -0.029 0.000 1.133 344 R CA 2.567 58.630 56.100 -0.061 0.000 0.935 344 R CB -0.785 29.492 30.300 -0.038 0.000 0.853 344 R HN 0.640 nan 8.270 nan 0.000 0.433 345 T N 0.069 114.628 114.554 0.009 0.000 2.674 345 T HA -0.186 4.165 4.350 0.000 0.000 0.265 345 T C 1.578 176.310 174.700 0.053 0.000 1.039 345 T CA 1.560 63.673 62.100 0.023 0.000 1.150 345 T CB -0.541 68.347 68.868 0.033 0.000 0.864 345 T HN 0.228 nan 8.240 nan 0.000 0.427 346 F N 2.579 122.499 119.950 -0.050 0.000 2.091 346 F HA -0.213 4.314 4.527 0.000 0.000 0.299 346 F C 2.430 178.187 175.800 -0.072 0.000 1.103 346 F CA 1.275 59.257 58.000 -0.030 0.000 1.228 346 F CB -0.245 38.805 39.000 0.083 0.000 0.984 346 F HN 0.114 nan 8.300 nan 0.000 0.477 347 N N 0.404 119.071 118.700 -0.056 0.000 2.120 347 N HA -0.187 4.553 4.740 0.000 0.000 0.188 347 N C 1.945 177.371 175.510 -0.141 0.000 1.024 347 N CA 1.264 54.242 53.050 -0.120 0.000 0.852 347 N CB -0.524 37.923 38.487 -0.066 0.000 1.003 347 N HN 0.382 nan 8.380 nan 0.000 0.424 348 A N 1.991 124.746 122.820 -0.107 0.000 1.858 348 A HA -0.158 4.162 4.320 0.000 0.000 0.216 348 A C 2.043 179.548 177.584 -0.132 0.000 1.190 348 A CA 1.385 53.363 52.037 -0.098 0.000 0.617 348 A CB -0.373 18.587 19.000 -0.067 0.000 0.827 348 A HN 0.356 nan 8.150 nan 0.000 0.443 349 E N -1.154 118.948 120.200 -0.164 0.000 2.170 349 E HA -0.022 4.328 4.350 0.000 0.000 0.191 349 E C 1.217 177.658 176.600 -0.265 0.000 0.981 349 E CA 0.543 56.831 56.400 -0.186 0.000 0.830 349 E CB -0.215 29.396 29.700 -0.149 0.000 0.775 349 E HN 0.384 nan 8.360 nan 0.000 0.470 350 M N 1.497 120.853 119.600 -0.406 0.000 2.722 350 M HA 0.077 4.557 4.480 0.000 0.000 0.238 350 M C 1.346 177.472 176.300 -0.290 0.000 1.098 350 M CA -0.051 54.971 55.300 -0.464 0.000 1.062 350 M CB -1.554 30.545 32.600 -0.834 0.000 1.573 350 M HN 0.071 nan 8.290 nan 0.000 0.531 351 G N 0.978 109.651 108.800 -0.213 0.000 3.854 351 G HA2 -0.194 3.766 3.960 0.000 0.000 0.734 351 G HA3 -0.194 3.766 3.960 0.000 0.000 0.734 351 G C 0.677 175.520 174.900 -0.095 0.000 0.872 351 G CA 1.530 46.549 45.100 -0.134 0.000 0.725 351 G HN 0.517 nan 8.290 nan 0.000 1.397 352 V N 0.000 119.875 119.914 -0.066 0.000 2.409 352 V HA 0.000 4.120 4.120 0.000 0.000 0.244 352 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 352 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556