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 1iuo_1_A DATA FIRST_RESID 3 DATA SEQUENCE NLEIGKSILA AGVLTNYHDV GEGQPVILIH GSGPGVSAYA NWRLTIPALS DATA SEQUENCE KFYRVIAPDM VGFGFTDRPE NYNYSKDSWV DHIIGIMDAL EIEKAHIVGN DATA SEQUENCE AFGGGLAIAT ALRYSERVDR MVLMGAAGTR FDVTEGLNAV WGYTPSIENM DATA SEQUENCE RNLLDIFAYD RSLVTDELAR LRYEASIQPG FQESFSSMFP EPRQRWIDAL DATA SEQUENCE ASSDEDIKTL PNETLIIHGR EDQVVPLSSS LRLGELIDRA QLHVFGRCGH DATA SEQUENCE WTQIEQTDRF NRLVVEFFNE AN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.370 175.510 -0.234 0.000 1.280 3 N CA 0.000 52.945 53.050 -0.176 0.000 0.885 3 N CB 0.000 38.345 38.487 -0.236 0.000 1.341 4 L N 1.758 122.816 121.223 -0.274 0.000 2.450 4 L HA -0.028 4.309 4.340 -0.005 0.000 0.224 4 L C 1.573 178.036 176.870 -0.679 0.000 1.149 4 L CA 0.957 55.501 54.840 -0.495 0.000 0.816 4 L CB 0.038 41.707 42.059 -0.650 0.000 0.932 4 L HN 0.544 nan 8.230 nan 0.000 0.449 5 E N 0.177 120.173 120.200 -0.340 0.000 2.358 5 E HA 0.037 4.384 4.350 -0.005 0.000 0.195 5 E C 0.551 177.248 176.600 0.162 0.000 1.010 5 E CA 0.235 56.657 56.400 0.037 0.000 0.856 5 E CB 0.256 30.182 29.700 0.377 0.000 0.795 5 E HN 0.470 nan 8.360 nan 0.000 0.504 6 I N 0.977 121.442 120.570 -0.175 0.000 2.342 6 I HA 0.150 4.317 4.170 -0.005 0.000 0.291 6 I C 0.864 176.870 176.117 -0.185 0.000 1.010 6 I CA -0.428 60.718 61.300 -0.257 0.000 1.308 6 I CB 1.467 39.203 38.000 -0.441 0.000 1.400 6 I HN -0.022 nan 8.210 nan 0.000 0.488 7 G N 6.301 114.885 108.800 -0.360 0.000 3.434 7 G HA2 0.404 4.361 3.960 -0.005 0.000 0.197 7 G HA3 0.404 4.361 3.960 -0.005 0.000 0.197 7 G C -0.231 174.445 174.900 -0.372 0.000 1.559 7 G CA -0.333 44.449 45.100 -0.531 0.000 0.852 7 G HN 0.420 nan 8.290 nan 0.000 0.682 8 K N -0.384 119.704 120.400 -0.521 0.000 2.168 8 K HA 0.611 4.928 4.320 -0.005 0.000 0.239 8 K C -0.924 175.616 176.600 -0.099 0.000 0.999 8 K CA -0.368 55.708 56.287 -0.352 0.000 0.900 8 K CB 1.799 34.007 32.500 -0.486 0.000 1.111 8 K HN 0.326 nan 8.250 nan 0.000 0.452 9 S N 0.904 116.672 115.700 0.114 0.000 2.503 9 S HA 0.679 5.146 4.470 -0.005 0.000 0.301 9 S C -1.120 173.660 174.600 0.299 0.000 1.087 9 S CA -0.770 57.567 58.200 0.229 0.000 1.042 9 S CB 0.556 63.827 63.200 0.117 0.000 1.043 9 S HN 0.547 nan 8.310 nan 0.000 0.489 10 I N 3.501 124.209 120.570 0.230 0.000 2.775 10 I HA 0.456 4.624 4.170 -0.005 0.000 0.295 10 I C -1.771 174.374 176.117 0.047 0.000 1.287 10 I CA -1.043 60.310 61.300 0.088 0.000 1.029 10 I CB 1.782 39.723 38.000 -0.098 0.000 1.282 10 I HN 0.660 nan 8.210 nan 0.000 0.426 11 L N 7.176 128.418 121.223 0.031 0.000 2.313 11 L HA 0.728 5.065 4.340 -0.005 0.000 0.282 11 L C -0.439 176.446 176.870 0.024 0.000 1.092 11 L CA 0.335 55.197 54.840 0.037 0.000 0.831 11 L CB 0.791 42.867 42.059 0.029 0.000 1.159 11 L HN 0.611 nan 8.230 nan 0.000 0.442 12 A N 4.883 127.743 122.820 0.066 0.000 2.353 12 A HA 0.710 5.027 4.320 -0.005 0.000 0.299 12 A C 0.579 178.255 177.584 0.153 0.000 1.089 12 A CA -0.176 51.908 52.037 0.079 0.000 0.736 12 A CB 1.075 20.110 19.000 0.058 0.000 1.195 12 A HN 1.968 nan 8.150 nan 0.000 0.447 13 A N 1.550 124.432 122.820 0.102 0.000 2.799 13 A HA 0.235 4.552 4.320 -0.005 0.000 0.287 13 A C 2.034 179.669 177.584 0.085 0.000 1.484 13 A CA 1.905 54.006 52.037 0.107 0.000 0.813 13 A CB -1.700 17.408 19.000 0.181 0.000 1.009 13 A HN 3.125 nan 8.150 nan 0.000 0.545 14 G N -3.913 104.922 108.800 0.058 0.000 2.162 14 G HA2 0.012 3.969 3.960 -0.005 0.000 0.260 14 G HA3 0.012 3.969 3.960 -0.005 0.000 0.260 14 G C 0.281 175.194 174.900 0.022 0.000 0.976 14 G CA 0.614 45.737 45.100 0.039 0.000 0.655 14 G HN 1.881 nan 8.290 nan 0.000 0.533 15 V N 1.072 121.000 119.914 0.022 0.000 2.448 15 V HA 0.614 4.731 4.120 -0.005 0.000 0.295 15 V C 0.462 176.580 176.094 0.039 0.000 1.025 15 V CA -0.987 61.294 62.300 -0.031 0.000 0.859 15 V CB 1.755 33.460 31.823 -0.197 0.000 0.988 15 V HN 0.375 nan 8.190 nan 0.000 0.431 16 L N 5.491 126.733 121.223 0.031 0.000 2.530 16 L HA 0.320 4.657 4.340 -0.005 0.000 0.273 16 L C 0.395 177.337 176.870 0.119 0.000 1.141 16 L CA 1.231 56.114 54.840 0.072 0.000 0.905 16 L CB 0.277 42.372 42.059 0.059 0.000 1.202 16 L HN 0.806 nan 8.230 nan 0.000 0.473 17 T N 4.235 118.891 114.554 0.171 0.000 2.824 17 T HA 0.306 4.653 4.350 -0.005 0.000 0.280 17 T C -0.259 174.618 174.700 0.294 0.000 0.995 17 T CA -0.562 61.688 62.100 0.250 0.000 1.009 17 T CB 1.038 70.076 68.868 0.284 0.000 0.955 17 T HN 0.595 nan 8.240 nan 0.000 0.452 18 N N 2.147 121.036 118.700 0.316 0.000 2.479 18 N HA 0.494 5.231 4.740 -0.005 0.000 0.285 18 N C -1.177 174.553 175.510 0.367 0.000 1.075 18 N CA -0.424 52.804 53.050 0.297 0.000 0.967 18 N CB 0.384 39.049 38.487 0.296 0.000 1.137 18 N HN 0.685 nan 8.380 nan 0.000 0.472 19 Y N -0.139 120.153 120.300 -0.014 0.000 2.656 19 Y HA 0.459 5.007 4.550 -0.005 0.000 0.334 19 Y C -1.599 174.174 175.900 -0.212 0.000 1.179 19 Y CA -1.108 56.989 58.100 -0.005 0.000 1.050 19 Y CB 0.800 39.296 38.460 0.060 0.000 1.308 19 Y HN 0.433 nan 8.280 nan 0.000 0.456 20 H N 1.509 120.624 119.070 0.074 0.000 2.529 20 H HA 0.459 5.012 4.556 -0.005 0.000 0.348 20 H C -1.411 173.954 175.328 0.062 0.000 1.152 20 H CA -0.620 55.420 56.048 -0.013 0.000 1.202 20 H CB 2.374 32.223 29.762 0.146 0.000 1.562 20 H HN 0.725 nan 8.280 nan 0.000 0.515 21 D N 2.524 122.979 120.400 0.092 0.000 2.479 21 D HA 0.286 4.923 4.640 -0.005 0.000 0.246 21 D C -1.358 175.005 176.300 0.106 0.000 1.336 21 D CA -0.386 53.696 54.000 0.137 0.000 0.967 21 D CB 1.089 41.977 40.800 0.146 0.000 1.275 21 D HN 0.174 nan 8.370 nan 0.000 0.577 22 V N 2.228 122.214 119.914 0.120 0.000 2.638 22 V HA 0.962 5.079 4.120 -0.005 0.000 0.306 22 V C 0.718 176.864 176.094 0.086 0.000 1.052 22 V CA 0.009 62.367 62.300 0.096 0.000 0.885 22 V CB 1.212 33.100 31.823 0.108 0.000 0.999 22 V HN 0.854 nan 8.190 nan 0.000 0.424 23 G N 3.648 112.484 108.800 0.060 0.000 2.592 23 G HA2 0.106 4.063 3.960 -0.005 0.000 0.684 23 G HA3 0.106 4.063 3.960 -0.005 0.000 0.684 23 G C -1.288 173.636 174.900 0.040 0.000 1.291 23 G CA -0.627 44.502 45.100 0.047 0.000 0.891 23 G HN 0.692 nan 8.290 nan 0.000 0.544 24 E N -0.533 119.681 120.200 0.023 0.000 2.408 24 E HA 0.773 5.120 4.350 -0.005 0.000 0.275 24 E C 0.591 177.194 176.600 0.005 0.000 0.935 24 E CA 0.488 56.896 56.400 0.013 0.000 0.775 24 E CB 1.454 31.151 29.700 -0.006 0.000 1.277 24 E HN 2.413 nan 8.360 nan 0.000 0.455 25 G N 1.330 110.133 108.800 0.006 0.000 2.384 25 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.200 25 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.200 25 G C -0.629 174.292 174.900 0.034 0.000 1.205 25 G CA -0.294 44.803 45.100 -0.005 0.000 1.116 25 G HN 0.501 nan 8.290 nan 0.000 0.547 26 Q N 2.574 122.417 119.800 0.072 0.000 2.286 26 Q HA 0.461 4.798 4.340 -0.005 0.000 0.290 26 Q C -1.847 174.228 176.000 0.125 0.000 1.049 26 Q CA -0.629 55.241 55.803 0.111 0.000 0.923 26 Q CB 0.786 29.674 28.738 0.249 0.000 1.183 26 Q HN 0.521 nan 8.270 nan 0.000 0.383 27 P HA 0.122 nan 4.420 nan 0.000 0.279 27 P C -1.155 176.049 177.300 -0.159 0.000 1.239 27 P CA -0.273 62.794 63.100 -0.055 0.000 0.789 27 P CB 1.136 32.790 31.700 -0.076 0.000 0.933 28 V N 4.712 124.558 119.914 -0.114 0.000 2.577 28 V HA 0.303 4.420 4.120 -0.005 0.000 0.303 28 V C 0.124 176.150 176.094 -0.113 0.000 1.042 28 V CA -0.662 61.523 62.300 -0.192 0.000 0.872 28 V CB 1.898 33.593 31.823 -0.214 0.000 0.998 28 V HN 0.386 nan 8.190 nan 0.000 0.423 29 I N 5.808 126.307 120.570 -0.119 0.000 2.336 29 I HA 0.456 4.623 4.170 -0.005 0.000 0.292 29 I C -0.199 175.829 176.117 -0.148 0.000 0.991 29 I CA -0.478 60.764 61.300 -0.095 0.000 1.227 29 I CB 1.448 39.403 38.000 -0.075 0.000 1.366 29 I HN 0.397 nan 8.210 nan 0.000 0.466 30 L N 7.031 128.117 121.223 -0.228 0.000 2.282 30 L HA 0.562 4.899 4.340 -0.005 0.000 0.288 30 L C -0.219 176.545 176.870 -0.177 0.000 1.033 30 L CA -0.446 54.081 54.840 -0.521 0.000 0.807 30 L CB 1.481 42.832 42.059 -1.179 0.000 1.209 30 L HN 0.397 nan 8.230 nan 0.000 0.423 31 I N 2.688 123.274 120.570 0.028 0.000 2.355 31 I HA 0.218 4.385 4.170 -0.005 0.000 0.288 31 I C 0.164 176.555 176.117 0.457 0.000 0.999 31 I CA -0.828 60.571 61.300 0.164 0.000 1.163 31 I CB 1.183 39.183 38.000 -0.000 0.000 1.316 31 I HN 0.652 nan 8.210 nan 0.000 0.454 32 H N 4.269 123.691 119.070 0.587 0.000 2.703 32 H HA 0.518 5.070 4.556 -0.005 0.000 0.377 32 H C 0.644 176.094 175.328 0.203 0.000 1.392 32 H CA -0.330 55.917 56.048 0.331 0.000 1.458 32 H CB 0.176 30.034 29.762 0.158 0.000 1.529 32 H HN 0.564 nan 8.280 nan 0.000 0.619 33 G N -1.201 107.793 108.800 0.324 0.000 2.508 33 G HA2 0.330 4.287 3.960 -0.005 0.000 0.278 33 G HA3 0.330 4.287 3.960 -0.005 0.000 0.278 33 G C 0.003 175.020 174.900 0.194 0.000 1.389 33 G CA -0.367 44.919 45.100 0.310 0.000 1.050 33 G HN 0.948 nan 8.290 nan 0.000 0.522 34 S N -1.148 114.615 115.700 0.105 0.000 2.624 34 S HA 0.453 4.920 4.470 -0.005 0.000 0.246 34 S C 0.781 175.646 174.600 0.441 0.000 1.072 34 S CA 0.041 58.211 58.200 -0.051 0.000 1.045 34 S CB 0.312 63.367 63.200 -0.242 0.000 0.851 34 S HN 0.864 nan 8.310 nan 0.000 0.480 35 G N 2.553 111.502 108.800 0.248 0.000 2.599 35 G HA2 0.531 4.488 3.960 -0.005 0.000 0.264 35 G HA3 0.531 4.488 3.960 -0.005 0.000 0.264 35 G C -2.740 172.012 174.900 -0.247 0.000 1.200 35 G CA -1.801 43.380 45.100 0.135 0.000 0.896 35 G HN 0.288 nan 8.290 nan 0.000 0.536 36 P HA 0.156 nan 4.420 nan 0.000 0.271 36 P C 0.806 177.766 177.300 -0.566 0.000 1.216 36 P CA 1.108 63.504 63.100 -1.174 0.000 0.771 36 P CB 1.112 31.961 31.700 -1.417 0.000 0.864 37 G N 1.646 110.267 108.800 -0.299 0.000 2.184 37 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.264 37 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.264 37 G C 0.187 175.046 174.900 -0.069 0.000 0.975 37 G CA 0.093 45.140 45.100 -0.089 0.000 0.642 37 G HN 0.653 nan 8.290 nan 0.000 0.536 38 V N 1.141 120.984 119.914 -0.119 0.000 2.999 38 V HA 0.603 4.720 4.120 -0.005 0.000 0.307 38 V C 0.710 176.689 176.094 -0.192 0.000 1.084 38 V CA 1.182 63.385 62.300 -0.161 0.000 1.155 38 V CB 1.587 33.297 31.823 -0.189 0.000 0.975 38 V HN 1.741 nan 8.190 nan 0.000 0.490 39 S N 3.913 119.489 115.700 -0.207 0.000 2.588 39 S HA 0.698 5.165 4.470 -0.005 0.000 0.269 39 S C 0.489 175.094 174.600 0.008 0.000 1.157 39 S CA -0.164 57.978 58.200 -0.096 0.000 0.824 39 S CB 1.364 64.681 63.200 0.194 0.000 1.126 39 S HN 1.526 nan 8.310 nan 0.000 0.464 40 A N 0.861 123.859 122.820 0.295 0.000 1.908 40 A HA -0.030 4.287 4.320 -0.005 0.000 0.218 40 A C 1.819 179.640 177.584 0.395 0.000 1.181 40 A CA 2.000 54.365 52.037 0.547 0.000 0.627 40 A CB -1.454 17.957 19.000 0.684 0.000 0.818 40 A HN 1.112 nan 8.150 nan 0.000 0.445 41 Y N 0.458 120.864 120.300 0.178 0.000 2.163 41 Y HA -0.058 4.489 4.550 -0.005 0.000 0.288 41 Y C 2.691 178.584 175.900 -0.013 0.000 1.136 41 Y CA 1.235 59.318 58.100 -0.029 0.000 1.147 41 Y CB -0.536 37.853 38.460 -0.117 0.000 0.987 41 Y HN 0.313 nan 8.280 nan 0.000 0.509 42 A N 0.225 123.079 122.820 0.058 0.000 1.908 42 A HA -0.261 4.056 4.320 -0.005 0.000 0.218 42 A C 2.115 179.558 177.584 -0.236 0.000 1.181 42 A CA 2.168 54.163 52.037 -0.071 0.000 0.627 42 A CB -0.989 18.005 19.000 -0.011 0.000 0.818 42 A HN 0.704 nan 8.150 nan 0.000 0.445 43 N N -2.144 116.368 118.700 -0.314 0.000 2.250 43 N HA -0.112 4.625 4.740 -0.005 0.000 0.181 43 N C 0.917 175.970 175.510 -0.762 0.000 1.017 43 N CA 1.147 53.811 53.050 -0.642 0.000 0.866 43 N CB -0.065 37.842 38.487 -0.966 0.000 0.985 43 N HN 0.754 nan 8.380 nan 0.000 0.429 44 W N 1.196 122.435 121.300 -0.103 0.000 2.991 44 W HA 0.253 4.910 4.660 -0.005 0.000 0.391 44 W C 1.616 178.001 176.519 -0.224 0.000 1.054 44 W CA -0.800 56.479 57.345 -0.109 0.000 1.856 44 W CB 0.226 29.688 29.460 0.004 0.000 1.132 44 W HN -0.002 nan 8.180 nan 0.000 0.601 45 R N 0.936 121.251 120.500 -0.308 0.000 2.139 45 R HA -0.140 4.197 4.340 -0.005 0.000 0.243 45 R C 1.158 177.337 176.300 -0.202 0.000 1.145 45 R CA 1.409 57.203 56.100 -0.510 0.000 0.976 45 R CB -0.882 28.872 30.300 -0.910 0.000 0.866 45 R HN 0.300 nan 8.270 nan 0.000 0.449 46 L N 0.644 121.788 121.223 -0.133 0.000 2.592 46 L HA 0.145 4.482 4.340 -0.005 0.000 0.227 46 L C 1.147 178.042 176.870 0.043 0.000 1.127 46 L CA 0.351 55.153 54.840 -0.065 0.000 0.884 46 L CB 0.312 42.297 42.059 -0.123 0.000 1.065 46 L HN 0.248 nan 8.230 nan 0.000 0.457 47 T N -0.709 113.923 114.554 0.130 0.000 3.046 47 T HA 0.132 4.479 4.350 -0.005 0.000 0.242 47 T C 1.932 176.749 174.700 0.195 0.000 1.018 47 T CA 0.291 62.539 62.100 0.246 0.000 1.131 47 T CB 0.223 69.368 68.868 0.461 0.000 0.904 47 T HN 0.053 nan 8.240 nan 0.000 0.459 48 I N 2.011 122.680 120.570 0.165 0.000 2.151 48 I HA -0.156 4.011 4.170 -0.005 0.000 0.243 48 I C -0.815 175.375 176.117 0.121 0.000 1.080 48 I CA 1.552 62.933 61.300 0.134 0.000 1.339 48 I CB -1.392 36.679 38.000 0.119 0.000 1.039 48 I HN 0.182 nan 8.210 nan 0.000 0.409 49 P HA -0.244 nan 4.420 nan 0.000 0.215 49 P C 1.507 178.862 177.300 0.092 0.000 1.163 49 P CA 2.223 65.369 63.100 0.077 0.000 0.894 49 P CB -0.042 31.692 31.700 0.056 0.000 0.791 50 A N -1.205 121.690 122.820 0.125 0.000 1.855 50 A HA -0.157 4.161 4.320 -0.005 0.000 0.215 50 A C 2.086 179.826 177.584 0.260 0.000 1.191 50 A CA 1.558 53.699 52.037 0.173 0.000 0.613 50 A CB -1.649 17.458 19.000 0.177 0.000 0.829 50 A HN 0.063 nan 8.150 nan 0.000 0.442 51 L N 0.946 122.327 121.223 0.264 0.000 2.083 51 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 51 L C 2.854 179.935 176.870 0.351 0.000 1.083 51 L CA 2.176 57.233 54.840 0.361 0.000 0.752 51 L CB -0.665 41.559 42.059 0.276 0.000 0.899 51 L HN 0.572 nan 8.230 nan 0.000 0.433 52 S N -1.322 114.499 115.700 0.202 0.000 2.500 52 S HA -0.172 4.295 4.470 -0.005 0.000 0.239 52 S C 1.780 176.393 174.600 0.021 0.000 0.989 52 S CA 0.719 58.996 58.200 0.129 0.000 0.951 52 S CB -0.466 62.788 63.200 0.090 0.000 0.759 52 S HN 0.449 nan 8.310 nan 0.000 0.523 53 K N -0.270 120.089 120.400 -0.068 0.000 2.366 53 K HA 0.167 4.484 4.320 -0.005 0.000 0.198 53 K C 0.406 176.591 176.600 -0.691 0.000 1.044 53 K CA 0.873 56.912 56.287 -0.413 0.000 0.973 53 K CB -0.077 32.055 32.500 -0.613 0.000 0.767 53 K HN 0.529 nan 8.250 nan 0.000 0.475 54 F N -1.907 118.040 119.950 -0.006 0.000 2.834 54 F HA 0.254 4.778 4.527 -0.005 0.000 0.332 54 F C 0.138 175.618 175.800 -0.534 0.000 1.056 54 F CA -0.611 57.249 58.000 -0.233 0.000 1.178 54 F CB 0.578 39.451 39.000 -0.213 0.000 1.037 54 F HN -0.203 nan 8.300 nan 0.000 0.580 55 Y N -0.660 119.757 120.300 0.195 0.000 2.638 55 Y HA 0.495 5.042 4.550 -0.005 0.000 0.339 55 Y C -0.069 175.872 175.900 0.067 0.000 1.084 55 Y CA -1.931 56.242 58.100 0.121 0.000 1.068 55 Y CB 1.086 39.627 38.460 0.134 0.000 1.294 55 Y HN -0.363 nan 8.280 nan 0.000 0.480 56 R N 1.469 122.097 120.500 0.215 0.000 2.202 56 R HA 0.614 4.951 4.340 -0.005 0.000 0.334 56 R C -1.879 174.496 176.300 0.126 0.000 1.036 56 R CA -0.320 55.856 56.100 0.126 0.000 0.878 56 R CB 0.399 30.746 30.300 0.079 0.000 1.067 56 R HN 0.527 nan 8.270 nan 0.000 0.457 57 V N 6.762 126.750 119.914 0.122 0.000 2.370 57 V HA 0.342 4.460 4.120 -0.005 0.000 0.279 57 V C 0.099 176.257 176.094 0.108 0.000 1.029 57 V CA -0.743 61.616 62.300 0.098 0.000 0.870 57 V CB 1.439 33.326 31.823 0.108 0.000 0.984 57 V HN 0.637 nan 8.190 nan 0.000 0.451 58 I N 4.324 124.943 120.570 0.081 0.000 2.362 58 I HA 0.665 4.832 4.170 -0.005 0.000 0.289 58 I C 0.289 176.481 176.117 0.125 0.000 0.994 58 I CA -0.494 60.889 61.300 0.139 0.000 1.158 58 I CB 1.499 39.555 38.000 0.093 0.000 1.315 58 I HN 0.699 nan 8.210 nan 0.000 0.451 59 A N 9.728 132.694 122.820 0.243 0.000 2.545 59 A HA 0.772 5.089 4.320 -0.005 0.000 0.300 59 A C -2.733 175.103 177.584 0.421 0.000 1.252 59 A CA -1.156 51.049 52.037 0.280 0.000 0.753 59 A CB 1.154 20.348 19.000 0.323 0.000 1.144 59 A HN 0.414 nan 8.150 nan 0.000 0.457 60 P HA 0.470 nan 4.420 nan 0.000 0.287 60 P C -1.304 176.277 177.300 0.467 0.000 1.279 60 P CA -0.406 62.920 63.100 0.377 0.000 0.867 60 P CB 1.701 33.513 31.700 0.187 0.000 1.127 61 D N 2.107 122.803 120.400 0.493 0.000 2.313 61 D HA 0.242 4.879 4.640 -0.005 0.000 0.239 61 D C 0.636 177.318 176.300 0.638 0.000 1.142 61 D CA -0.020 54.337 54.000 0.596 0.000 0.847 61 D CB 0.344 41.407 40.800 0.439 0.000 1.082 61 D HN 0.155 nan 8.370 nan 0.000 0.480 62 M N 1.247 121.314 119.600 0.778 0.000 2.252 62 M HA 0.018 4.495 4.480 -0.005 0.000 0.333 62 M C 0.548 177.335 176.300 0.811 0.000 1.111 62 M CA -0.400 55.349 55.300 0.747 0.000 1.140 62 M CB 0.537 33.455 32.600 0.529 0.000 1.538 62 M HN 0.109 nan 8.290 nan 0.000 0.448 63 V N 3.617 123.929 119.914 0.663 0.000 2.617 63 V HA 0.310 4.427 4.120 -0.005 0.000 0.304 63 V C 1.208 177.603 176.094 0.501 0.000 1.040 63 V CA 1.908 64.341 62.300 0.221 0.000 1.149 63 V CB 0.266 31.844 31.823 -0.409 0.000 0.914 63 V HN 1.125 nan 8.190 nan 0.000 0.487 64 G N 4.605 113.490 108.800 0.142 0.000 2.194 64 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.236 64 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.236 64 G C -0.231 174.251 174.900 -0.698 0.000 0.987 64 G CA 0.218 45.147 45.100 -0.285 0.000 0.635 64 G HN 0.826 nan 8.290 nan 0.000 0.520 65 F N -0.260 119.673 119.950 -0.029 0.000 2.620 65 F HA 0.662 5.187 4.527 -0.003 0.000 0.320 65 F C 1.317 176.977 175.800 -0.234 0.000 1.069 65 F CA 0.189 58.104 58.000 -0.142 0.000 0.953 65 F CB 1.240 40.283 39.000 0.073 0.000 1.322 65 F HN 0.881 nan 8.300 nan 0.000 0.479 66 G N 0.761 109.454 108.800 -0.179 0.000 2.594 66 G HA2 -0.343 3.614 3.960 -0.005 0.000 0.297 66 G HA3 -0.343 3.614 3.960 -0.005 0.000 0.297 66 G C 0.041 174.694 174.900 -0.411 0.000 1.273 66 G CA 0.580 45.549 45.100 -0.218 0.000 0.974 66 G HN 0.560 nan 8.290 nan 0.000 0.552 67 F N 2.145 122.212 119.950 0.195 0.000 2.660 67 F HA 0.357 4.881 4.527 -0.005 0.000 0.302 67 F C 1.859 177.735 175.800 0.126 0.000 1.103 67 F CA 0.595 58.706 58.000 0.186 0.000 1.340 67 F CB 0.308 39.425 39.000 0.196 0.000 1.048 67 F HN 0.299 nan 8.300 nan 0.000 0.551 68 T N 0.050 114.729 114.554 0.208 0.000 2.899 68 T HA 0.027 4.374 4.350 -0.005 0.000 0.295 68 T C -0.149 174.592 174.700 0.067 0.000 1.033 68 T CA -0.384 61.825 62.100 0.182 0.000 1.084 68 T CB 0.729 69.743 68.868 0.244 0.000 0.979 68 T HN 0.020 nan 8.240 nan 0.000 0.532 69 D N 0.677 121.101 120.400 0.039 0.000 2.423 69 D HA 0.051 4.688 4.640 -0.005 0.000 0.238 69 D C -0.050 176.191 176.300 -0.098 0.000 1.142 69 D CA 0.137 54.126 54.000 -0.019 0.000 0.884 69 D CB 0.560 41.347 40.800 -0.022 0.000 1.199 69 D HN 0.290 nan 8.370 nan 0.000 0.438 70 R N 3.422 123.867 120.500 -0.090 0.000 2.505 70 R HA 0.313 4.650 4.340 -0.005 0.000 0.284 70 R C -2.139 174.109 176.300 -0.086 0.000 1.324 70 R CA -1.570 54.472 56.100 -0.097 0.000 1.432 70 R CB 1.097 31.348 30.300 -0.081 0.000 1.107 70 R HN 0.360 nan 8.270 nan 0.000 0.587 71 P HA -0.109 nan 4.420 nan 0.000 0.262 71 P C -0.479 176.808 177.300 -0.023 0.000 1.182 71 P CA 0.235 63.285 63.100 -0.084 0.000 0.761 71 P CB 0.567 32.209 31.700 -0.096 0.000 0.795 72 E N 3.098 123.292 120.200 -0.011 0.000 2.415 72 E HA -0.048 4.299 4.350 -0.005 0.000 0.263 72 E C 0.409 177.002 176.600 -0.012 0.000 0.995 72 E CA 0.047 56.443 56.400 -0.006 0.000 0.915 72 E CB -0.138 29.557 29.700 -0.008 0.000 0.951 72 E HN 0.405 nan 8.360 nan 0.000 0.449 73 N N 1.153 119.841 118.700 -0.019 0.000 2.741 73 N HA -0.267 4.471 4.740 -0.005 0.000 0.251 73 N C -0.714 174.733 175.510 -0.104 0.000 1.112 73 N CA 0.836 53.855 53.050 -0.052 0.000 0.750 73 N CB -1.764 36.691 38.487 -0.054 0.000 1.119 73 N HN 0.492 nan 8.380 nan 0.000 0.561 74 Y N 1.921 122.051 120.300 -0.283 0.000 2.497 74 Y HA 0.089 4.636 4.550 -0.006 0.000 0.334 74 Y C 0.689 176.240 175.900 -0.581 0.000 1.199 74 Y CA 0.158 57.966 58.100 -0.486 0.000 1.425 74 Y CB 0.455 38.471 38.460 -0.739 0.000 1.291 74 Y HN -0.002 nan 8.280 nan 0.000 0.562 75 N N 6.590 124.683 118.700 -1.012 0.000 2.645 75 N HA 0.039 4.776 4.740 -0.005 0.000 0.233 75 N C -1.516 173.493 175.510 -0.835 0.000 1.058 75 N CA -0.136 52.487 53.050 -0.712 0.000 0.942 75 N CB -0.009 38.171 38.487 -0.512 0.000 1.210 75 N HN 0.526 nan 8.380 nan 0.000 0.512 76 Y N 1.120 121.132 120.300 -0.479 0.000 2.442 76 Y HA 0.139 4.687 4.550 -0.004 0.000 0.330 76 Y C 1.330 176.808 175.900 -0.703 0.000 1.129 76 Y CA 0.050 57.739 58.100 -0.685 0.000 1.365 76 Y CB 0.613 38.688 38.460 -0.642 0.000 1.233 76 Y HN 0.401 nan 8.280 nan 0.000 0.529 77 S N 1.157 116.428 115.700 -0.715 0.000 2.627 77 S HA 0.242 4.709 4.470 -0.005 0.000 0.268 77 S C 0.318 174.948 174.600 0.049 0.000 1.130 77 S CA -1.057 57.002 58.200 -0.235 0.000 0.819 77 S CB 1.381 64.516 63.200 -0.108 0.000 1.100 77 S HN 0.658 nan 8.310 nan 0.000 0.465 78 K N 0.498 121.113 120.400 0.359 0.000 2.044 78 K HA -0.187 4.130 4.320 -0.005 0.000 0.210 78 K C 1.008 177.801 176.600 0.322 0.000 1.049 78 K CA 2.362 58.930 56.287 0.468 0.000 0.927 78 K CB -0.508 32.200 32.500 0.346 0.000 0.713 78 K HN 0.634 nan 8.250 nan 0.000 0.443 79 D N -0.042 120.469 120.400 0.186 0.000 2.178 79 D HA -0.079 4.558 4.640 -0.005 0.000 0.202 79 D C 1.965 178.339 176.300 0.123 0.000 0.974 79 D CA 0.988 55.075 54.000 0.144 0.000 0.841 79 D CB 0.011 40.861 40.800 0.084 0.000 0.953 79 D HN 0.203 nan 8.370 nan 0.000 0.478 80 S N 0.034 115.747 115.700 0.021 0.000 2.368 80 S HA -0.107 4.360 4.470 -0.005 0.000 0.224 80 S C 1.726 176.420 174.600 0.157 0.000 1.029 80 S CA 0.418 58.595 58.200 -0.039 0.000 0.988 80 S CB -0.044 62.963 63.200 -0.321 0.000 0.838 80 S HN 0.390 nan 8.310 nan 0.000 0.462 81 W N 1.433 122.903 121.300 0.282 0.000 2.388 81 W HA 0.031 4.690 4.660 -0.002 0.000 0.294 81 W C 2.206 178.862 176.519 0.227 0.000 1.212 81 W CA 0.145 57.683 57.345 0.321 0.000 1.271 81 W CB -1.171 28.486 29.460 0.329 0.000 1.126 81 W HN 0.113 nan 8.180 nan 0.000 0.535 82 V N 0.679 120.827 119.914 0.390 0.000 2.343 82 V HA -0.278 3.839 4.120 -0.005 0.000 0.247 82 V C 1.963 178.183 176.094 0.209 0.000 1.051 82 V CA 2.140 64.601 62.300 0.267 0.000 1.036 82 V CB -0.808 31.178 31.823 0.272 0.000 0.654 82 V HN -0.027 nan 8.190 nan 0.000 0.451 83 D N -1.277 119.257 120.400 0.223 0.000 2.178 83 D HA -0.181 4.456 4.640 -0.005 0.000 0.201 83 D C 2.005 178.414 176.300 0.182 0.000 0.980 83 D CA 1.452 55.547 54.000 0.159 0.000 0.842 83 D CB -0.300 40.588 40.800 0.146 0.000 0.948 83 D HN 0.627 nan 8.370 nan 0.000 0.472 84 H N 0.328 119.490 119.070 0.154 0.000 2.326 84 H HA -0.025 4.529 4.556 -0.004 0.000 0.301 84 H C 2.355 177.738 175.328 0.092 0.000 1.081 84 H CA 0.668 56.807 56.048 0.152 0.000 1.334 84 H CB 0.094 30.017 29.762 0.268 0.000 1.385 84 H HN 0.051 nan 8.280 nan 0.000 0.504 85 I N 0.905 121.511 120.570 0.060 0.000 2.163 85 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 85 I C 2.318 178.363 176.117 -0.120 0.000 1.085 85 I CA 0.807 62.063 61.300 -0.074 0.000 1.347 85 I CB -0.176 37.820 38.000 -0.007 0.000 1.044 85 I HN 0.347 nan 8.210 nan 0.000 0.408 86 I N 0.953 121.441 120.570 -0.136 0.000 2.286 86 I HA -0.180 3.987 4.170 -0.005 0.000 0.248 86 I C 2.703 178.721 176.117 -0.165 0.000 1.115 86 I CA 1.727 62.876 61.300 -0.252 0.000 1.392 86 I CB -1.926 35.760 38.000 -0.524 0.000 1.065 86 I HN 0.249 nan 8.210 nan 0.000 0.418 87 G N 0.921 109.671 108.800 -0.083 0.000 2.432 87 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.219 87 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.219 87 G C 1.829 176.682 174.900 -0.077 0.000 1.135 87 G CA 0.423 45.501 45.100 -0.036 0.000 0.767 87 G HN 0.343 nan 8.290 nan 0.000 0.550 88 I N 0.193 120.680 120.570 -0.139 0.000 2.202 88 I HA -0.132 4.035 4.170 -0.005 0.000 0.242 88 I C 2.923 178.938 176.117 -0.170 0.000 1.091 88 I CA 0.945 62.127 61.300 -0.197 0.000 1.368 88 I CB -0.160 37.678 38.000 -0.269 0.000 1.058 88 I HN 0.162 nan 8.210 nan 0.000 0.410 89 M N 0.119 119.631 119.600 -0.147 0.000 2.117 89 M HA -0.222 4.255 4.480 -0.005 0.000 0.262 89 M C 1.804 178.040 176.300 -0.107 0.000 1.065 89 M CA 1.682 56.907 55.300 -0.124 0.000 1.114 89 M CB -0.516 32.009 32.600 -0.125 0.000 1.361 89 M HN 0.163 nan 8.290 nan 0.000 0.408 90 D N 0.691 121.028 120.400 -0.105 0.000 2.097 90 D HA -0.112 4.525 4.640 -0.005 0.000 0.195 90 D C 2.016 178.275 176.300 -0.069 0.000 0.989 90 D CA 1.754 55.707 54.000 -0.078 0.000 0.827 90 D CB -0.314 40.445 40.800 -0.069 0.000 0.966 90 D HN 0.338 nan 8.370 nan 0.000 0.456 91 A N 0.256 123.027 122.820 -0.081 0.000 1.978 91 A HA -0.110 4.207 4.320 -0.005 0.000 0.220 91 A C 2.100 179.632 177.584 -0.086 0.000 1.170 91 A CA 0.975 52.963 52.037 -0.081 0.000 0.636 91 A CB -0.538 18.398 19.000 -0.106 0.000 0.810 91 A HN 0.268 nan 8.150 nan 0.000 0.448 92 L N -1.212 119.950 121.223 -0.102 0.000 2.700 92 L HA 0.138 4.475 4.340 -0.005 0.000 0.234 92 L C 0.673 177.514 176.870 -0.047 0.000 1.156 92 L CA -0.021 54.773 54.840 -0.077 0.000 0.946 92 L CB 0.132 42.133 42.059 -0.097 0.000 1.216 92 L HN 0.336 nan 8.230 nan 0.000 0.493 93 E N 1.351 121.522 120.200 -0.048 0.000 2.586 93 E HA -0.244 4.103 4.350 -0.005 0.000 0.259 93 E C -0.150 176.425 176.600 -0.042 0.000 1.107 93 E CA 0.532 56.910 56.400 -0.038 0.000 0.754 93 E CB -1.110 28.576 29.700 -0.024 0.000 1.335 93 E HN 0.473 nan 8.360 nan 0.000 0.411 94 I N 1.226 121.763 120.570 -0.056 0.000 2.281 94 I HA 0.050 4.217 4.170 -0.005 0.000 0.293 94 I C 1.664 177.740 176.117 -0.068 0.000 1.085 94 I CA -0.128 61.135 61.300 -0.063 0.000 1.257 94 I CB 0.654 38.611 38.000 -0.072 0.000 1.430 94 I HN 0.038 nan 8.210 nan 0.000 0.489 95 E N 4.626 124.791 120.200 -0.059 0.000 2.072 95 E HA -0.044 4.303 4.350 -0.005 0.000 0.190 95 E C 0.594 177.159 176.600 -0.060 0.000 0.982 95 E CA 0.897 57.266 56.400 -0.052 0.000 0.803 95 E CB 0.368 30.044 29.700 -0.039 0.000 0.755 95 E HN 0.416 nan 8.360 nan 0.000 0.453 96 K N -0.350 120.001 120.400 -0.083 0.000 2.525 96 K HA 0.603 4.920 4.320 -0.005 0.000 0.254 96 K C -1.955 174.543 176.600 -0.170 0.000 0.934 96 K CA -0.480 55.745 56.287 -0.103 0.000 0.802 96 K CB 2.106 34.550 32.500 -0.093 0.000 1.295 96 K HN 0.043 nan 8.250 nan 0.000 0.433 97 A N 2.369 125.072 122.820 -0.195 0.000 2.609 97 A HA 0.541 4.858 4.320 -0.005 0.000 0.291 97 A C -1.627 175.774 177.584 -0.305 0.000 1.096 97 A CA -0.813 51.048 52.037 -0.293 0.000 0.684 97 A CB 0.871 19.755 19.000 -0.193 0.000 1.282 97 A HN 0.747 nan 8.150 nan 0.000 0.412 98 H N -0.029 118.844 119.070 -0.329 0.000 2.551 98 H HA 0.613 5.166 4.556 -0.005 0.000 0.358 98 H C -0.616 174.553 175.328 -0.266 0.000 1.151 98 H CA 0.024 55.817 56.048 -0.425 0.000 1.374 98 H CB 0.969 30.041 29.762 -1.151 0.000 1.473 98 H HN 0.480 nan 8.280 nan 0.000 0.574 99 I N 1.772 122.367 120.570 0.042 0.000 2.533 99 I HA 0.174 4.341 4.170 -0.005 0.000 0.290 99 I C -0.603 175.590 176.117 0.127 0.000 1.056 99 I CA -0.866 60.459 61.300 0.041 0.000 1.057 99 I CB 2.357 40.378 38.000 0.035 0.000 1.240 99 I HN 0.089 nan 8.210 nan 0.000 0.423 100 V N 4.375 124.323 119.914 0.056 0.000 2.409 100 V HA 0.693 4.810 4.120 -0.005 0.000 0.291 100 V C 0.325 176.456 176.094 0.061 0.000 1.020 100 V CA -0.427 61.914 62.300 0.068 0.000 0.848 100 V CB 1.554 33.342 31.823 -0.059 0.000 0.990 100 V HN 0.909 nan 8.190 nan 0.000 0.430 101 G N 2.577 111.480 108.800 0.172 0.000 2.544 101 G HA2 0.454 4.411 3.960 -0.005 0.000 0.313 101 G HA3 0.454 4.411 3.960 -0.005 0.000 0.313 101 G C -0.873 174.207 174.900 0.300 0.000 1.316 101 G CA -0.607 44.621 45.100 0.214 0.000 0.944 101 G HN 0.567 nan 8.290 nan 0.000 0.489 102 N N 1.794 120.727 118.700 0.389 0.000 2.439 102 N HA 0.494 5.231 4.740 -0.005 0.000 0.249 102 N C 1.067 176.694 175.510 0.195 0.000 1.003 102 N CA 0.716 53.920 53.050 0.255 0.000 0.942 102 N CB 1.147 39.723 38.487 0.149 0.000 1.115 102 N HN 1.055 nan 8.380 nan 0.000 0.505 103 A N 4.257 127.173 122.820 0.159 0.000 5.149 103 A HA -0.386 3.931 4.320 -0.005 0.000 0.344 103 A C 1.578 179.307 177.584 0.243 0.000 1.715 103 A CA 1.961 54.135 52.037 0.228 0.000 0.700 103 A CB -2.058 17.154 19.000 0.355 0.000 1.461 103 A HN 0.824 nan 8.150 nan 0.000 0.399 104 F N 1.744 121.771 119.950 0.128 0.000 2.087 104 F HA -0.056 4.468 4.527 -0.005 0.000 0.299 104 F C 2.348 178.168 175.800 0.033 0.000 1.100 104 F CA 3.066 61.117 58.000 0.086 0.000 1.226 104 F CB -0.985 38.031 39.000 0.026 0.000 0.983 104 F HN 0.627 nan 8.300 nan 0.000 0.479 105 G N -0.781 107.993 108.800 -0.043 0.000 2.448 105 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.219 105 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.219 105 G C 1.857 176.719 174.900 -0.064 0.000 1.127 105 G CA 0.611 45.614 45.100 -0.162 0.000 0.766 105 G HN 0.689 nan 8.290 nan 0.000 0.552 106 G N 0.701 109.525 108.800 0.040 0.000 2.403 106 G HA2 0.117 4.074 3.960 -0.005 0.000 0.216 106 G HA3 0.117 4.074 3.960 -0.005 0.000 0.216 106 G C 1.728 176.655 174.900 0.045 0.000 1.154 106 G CA 1.186 46.329 45.100 0.072 0.000 0.784 106 G HN 0.500 nan 8.290 nan 0.000 0.538 107 G N 0.945 109.761 108.800 0.026 0.000 2.422 107 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.218 107 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.218 107 G C 1.771 176.669 174.900 -0.004 0.000 1.146 107 G CA 0.615 45.742 45.100 0.046 0.000 0.769 107 G HN 0.413 nan 8.290 nan 0.000 0.547 108 L N 0.534 121.676 121.223 -0.135 0.000 2.093 108 L HA -0.004 4.333 4.340 -0.005 0.000 0.208 108 L C 3.389 180.256 176.870 -0.005 0.000 1.085 108 L CA 0.824 55.602 54.840 -0.104 0.000 0.755 108 L CB -0.407 41.485 42.059 -0.279 0.000 0.904 108 L HN 0.306 nan 8.230 nan 0.000 0.435 109 A N 0.614 123.432 122.820 -0.003 0.000 1.877 109 A HA -0.193 4.124 4.320 -0.005 0.000 0.216 109 A C 2.210 179.834 177.584 0.068 0.000 1.186 109 A CA 1.562 53.623 52.037 0.040 0.000 0.620 109 A CB -0.637 18.397 19.000 0.055 0.000 0.822 109 A HN 0.326 nan 8.150 nan 0.000 0.443 110 I N -0.260 120.352 120.570 0.071 0.000 2.179 110 I HA -0.291 3.876 4.170 -0.005 0.000 0.242 110 I C 2.969 179.138 176.117 0.088 0.000 1.088 110 I CA 1.120 62.468 61.300 0.081 0.000 1.357 110 I CB -0.326 37.724 38.000 0.084 0.000 1.051 110 I HN 0.362 nan 8.210 nan 0.000 0.409 111 A N 0.124 123.000 122.820 0.094 0.000 1.933 111 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 111 A C 2.369 180.033 177.584 0.134 0.000 1.175 111 A CA 2.381 54.486 52.037 0.112 0.000 0.628 111 A CB -1.011 18.067 19.000 0.132 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 T N 0.145 114.786 114.554 0.144 0.000 2.777 112 T HA 0.041 4.388 4.350 -0.005 0.000 0.266 112 T C 2.214 177.029 174.700 0.191 0.000 1.040 112 T CA 1.385 63.606 62.100 0.202 0.000 1.141 112 T CB -0.387 68.564 68.868 0.138 0.000 0.868 112 T HN 0.580 nan 8.240 nan 0.000 0.444 113 A N 0.965 123.861 122.820 0.126 0.000 1.972 113 A HA 0.060 4.377 4.320 -0.005 0.000 0.219 113 A C 2.239 179.873 177.584 0.083 0.000 1.169 113 A CA 1.067 53.167 52.037 0.105 0.000 0.635 113 A CB -0.700 18.354 19.000 0.089 0.000 0.810 113 A HN 0.472 nan 8.150 nan 0.000 0.446 114 L N -1.680 119.587 121.223 0.073 0.000 2.131 114 L HA -0.051 4.286 4.340 -0.005 0.000 0.206 114 L C 2.815 179.679 176.870 -0.009 0.000 1.087 114 L CA 1.033 55.896 54.840 0.038 0.000 0.767 114 L CB -0.305 41.780 42.059 0.044 0.000 0.917 114 L HN 0.305 nan 8.230 nan 0.000 0.441 115 R N -1.256 119.230 120.500 -0.023 0.000 2.140 115 R HA -0.004 4.333 4.340 -0.005 0.000 0.213 115 R C 0.050 176.069 176.300 -0.469 0.000 1.059 115 R CA 0.706 56.667 56.100 -0.231 0.000 1.000 115 R CB 0.281 30.441 30.300 -0.233 0.000 0.910 115 R HN 0.216 nan 8.270 nan 0.000 0.455 116 Y N -0.497 119.821 120.300 0.030 0.000 2.480 116 Y HA 0.201 4.747 4.550 -0.005 0.000 0.356 116 Y C 1.126 177.037 175.900 0.018 0.000 0.922 116 Y CA -0.471 57.642 58.100 0.022 0.000 1.146 116 Y CB 1.073 39.545 38.460 0.020 0.000 1.185 116 Y HN -0.101 nan 8.280 nan 0.000 0.624 117 S N 1.081 116.834 115.700 0.089 0.000 2.392 117 S HA -0.234 4.233 4.470 -0.005 0.000 0.232 117 S C 2.192 176.833 174.600 0.069 0.000 1.041 117 S CA 2.270 60.511 58.200 0.070 0.000 1.026 117 S CB 0.076 63.298 63.200 0.037 0.000 0.845 117 S HN 0.749 nan 8.310 nan 0.000 0.465 118 E N 0.628 120.872 120.200 0.073 0.000 2.338 118 E HA -0.104 4.244 4.350 -0.005 0.000 0.197 118 E C 1.476 178.104 176.600 0.047 0.000 1.007 118 E CA 0.629 57.061 56.400 0.054 0.000 0.849 118 E CB -0.363 29.368 29.700 0.052 0.000 0.774 118 E HN 0.435 nan 8.360 nan 0.000 0.506 119 R N 0.669 121.213 120.500 0.073 0.000 2.280 119 R HA 0.244 4.581 4.340 -0.005 0.000 0.195 119 R C 0.263 176.563 176.300 -0.000 0.000 0.935 119 R CA 0.075 56.192 56.100 0.028 0.000 1.033 119 R CB 0.434 30.749 30.300 0.026 0.000 0.964 119 R HN 0.030 nan 8.270 nan 0.000 0.489 120 V N 1.435 121.365 119.914 0.026 0.000 2.495 120 V HA 0.160 4.277 4.120 -0.005 0.000 0.298 120 V C 0.466 176.572 176.094 0.019 0.000 1.031 120 V CA -0.685 61.626 62.300 0.017 0.000 0.871 120 V CB 2.470 34.326 31.823 0.055 0.000 0.988 120 V HN -0.035 nan 8.190 nan 0.000 0.432 121 D N 3.190 123.593 120.400 0.005 0.000 2.556 121 D HA 0.222 4.859 4.640 -0.005 0.000 0.260 121 D C 0.643 177.031 176.300 0.147 0.000 1.329 121 D CA 0.153 54.183 54.000 0.050 0.000 1.088 121 D CB 0.703 41.481 40.800 -0.036 0.000 0.925 121 D HN 0.435 nan 8.370 nan 0.000 0.247 122 R N -0.012 120.667 120.500 0.298 0.000 2.457 122 R HA 0.532 4.870 4.340 -0.005 0.000 0.284 122 R C -0.178 176.305 176.300 0.306 0.000 1.024 122 R CA -0.284 55.934 56.100 0.198 0.000 1.025 122 R CB 1.774 31.972 30.300 -0.169 0.000 1.063 122 R HN 0.332 nan 8.270 nan 0.000 0.493 123 M N 1.560 121.389 119.600 0.382 0.000 2.530 123 M HA 0.396 4.873 4.480 -0.005 0.000 0.307 123 M C -1.111 175.383 176.300 0.323 0.000 1.161 123 M CA -1.031 54.461 55.300 0.320 0.000 0.903 123 M CB 2.681 35.396 32.600 0.191 0.000 1.711 123 M HN 0.216 nan 8.290 nan 0.000 0.451 124 V N 4.511 124.563 119.914 0.230 0.000 2.407 124 V HA 0.462 4.579 4.120 -0.005 0.000 0.291 124 V C -0.708 175.449 176.094 0.105 0.000 1.018 124 V CA -0.579 61.763 62.300 0.070 0.000 0.842 124 V CB 1.698 33.531 31.823 0.016 0.000 0.996 124 V HN 0.684 nan 8.190 nan 0.000 0.426 125 L N 5.701 126.967 121.223 0.070 0.000 2.276 125 L HA 0.614 4.951 4.340 -0.005 0.000 0.286 125 L C -0.210 176.732 176.870 0.120 0.000 1.024 125 L CA -0.099 54.804 54.840 0.105 0.000 0.826 125 L CB 1.360 43.470 42.059 0.085 0.000 1.211 125 L HN 0.582 nan 8.230 nan 0.000 0.422 126 M N 3.103 122.799 119.600 0.161 0.000 2.149 126 M HA 0.414 4.891 4.480 -0.005 0.000 0.342 126 M C 0.897 177.189 176.300 -0.014 0.000 1.068 126 M CA -0.008 55.371 55.300 0.132 0.000 0.991 126 M CB 1.358 34.107 32.600 0.248 0.000 1.596 126 M HN 0.802 nan 8.290 nan 0.000 0.439 127 G N 3.641 112.345 108.800 -0.161 0.000 2.390 127 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.299 127 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.299 127 G C -0.156 174.746 174.900 0.003 0.000 1.002 127 G CA 0.591 45.459 45.100 -0.387 0.000 0.979 127 G HN 1.054 nan 8.290 nan 0.000 0.513 128 A N -0.940 121.939 122.820 0.099 0.000 2.312 128 A HA 1.109 5.426 4.320 -0.005 0.000 0.310 128 A C 0.288 177.962 177.584 0.150 0.000 1.139 128 A CA 0.162 52.285 52.037 0.145 0.000 0.886 128 A CB 1.743 20.824 19.000 0.136 0.000 1.350 128 A HN 2.144 nan 8.150 nan 0.000 0.479 129 A N -1.192 121.734 122.820 0.178 0.000 2.422 129 A HA 0.622 4.939 4.320 -0.005 0.000 0.302 129 A C 0.498 178.203 177.584 0.201 0.000 1.041 129 A CA 0.081 52.236 52.037 0.198 0.000 0.708 129 A CB 1.167 20.387 19.000 0.366 0.000 1.257 129 A HN 1.666 nan 8.150 nan 0.000 0.414 130 G N 0.431 109.326 108.800 0.158 0.000 2.608 130 G HA2 0.350 4.307 3.960 -0.005 0.000 0.210 130 G HA3 0.350 4.307 3.960 -0.005 0.000 0.210 130 G C 0.741 175.726 174.900 0.141 0.000 1.139 130 G CA 1.210 46.391 45.100 0.134 0.000 0.812 130 G HN 1.126 nan 8.290 nan 0.000 0.529 131 T N -1.386 113.260 114.554 0.153 0.000 2.938 131 T HA 0.592 4.939 4.350 -0.005 0.000 0.285 131 T C 0.111 174.922 174.700 0.185 0.000 1.028 131 T CA -0.938 61.246 62.100 0.139 0.000 1.005 131 T CB 1.778 70.709 68.868 0.105 0.000 1.157 131 T HN 0.447 nan 8.240 nan 0.000 0.550 132 R N 0.089 120.659 120.500 0.117 0.000 2.594 132 R HA 0.584 4.921 4.340 -0.005 0.000 0.272 132 R C -0.793 175.587 176.300 0.132 0.000 1.074 132 R CA -0.762 55.369 56.100 0.052 0.000 1.105 132 R CB 0.050 30.343 30.300 -0.012 0.000 1.008 132 R HN 0.731 nan 8.270 nan 0.000 0.472 133 F N -1.792 118.175 119.950 0.028 0.000 2.626 133 F HA 0.409 4.933 4.527 -0.004 0.000 0.311 133 F C -1.309 174.492 175.800 0.002 0.000 1.088 133 F CA -1.715 56.288 58.000 0.006 0.000 0.949 133 F CB 1.190 40.187 39.000 -0.004 0.000 1.322 133 F HN 0.338 nan 8.300 nan 0.000 0.461 134 D N 2.295 122.779 120.400 0.140 0.000 2.417 134 D HA 0.103 4.740 4.640 -0.005 0.000 0.250 134 D C 0.092 176.439 176.300 0.078 0.000 1.166 134 D CA 0.122 54.144 54.000 0.037 0.000 0.881 134 D CB 2.036 42.872 40.800 0.059 0.000 1.164 134 D HN 0.611 nan 8.370 nan 0.000 0.467 135 V N 3.552 123.427 119.914 -0.065 0.000 2.752 135 V HA -0.046 4.071 4.120 -0.005 0.000 0.306 135 V C 0.608 176.737 176.094 0.059 0.000 1.099 135 V CA 0.550 62.834 62.300 -0.026 0.000 1.240 135 V CB 0.397 32.201 31.823 -0.032 0.000 0.887 135 V HN 0.756 nan 8.190 nan 0.000 0.499 136 T N 2.514 117.113 114.554 0.076 0.000 2.927 136 T HA 0.435 4.782 4.350 -0.005 0.000 0.281 136 T C 0.860 175.547 174.700 -0.021 0.000 0.998 136 T CA -0.181 61.931 62.100 0.021 0.000 1.019 136 T CB 1.314 70.171 68.868 -0.018 0.000 1.061 136 T HN 0.723 nan 8.240 nan 0.000 0.518 137 E N 0.949 121.135 120.200 -0.023 0.000 2.077 137 E HA -0.031 4.316 4.350 -0.005 0.000 0.193 137 E C 2.325 178.900 176.600 -0.043 0.000 0.989 137 E CA 1.073 57.462 56.400 -0.018 0.000 0.800 137 E CB -0.635 29.057 29.700 -0.013 0.000 0.746 137 E HN 0.877 nan 8.360 nan 0.000 0.452 138 G N 1.511 110.258 108.800 -0.089 0.000 2.446 138 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.217 138 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.217 138 G C 1.546 176.334 174.900 -0.188 0.000 1.168 138 G CA 0.697 45.710 45.100 -0.144 0.000 0.771 138 G HN 0.153 nan 8.290 nan 0.000 0.551 139 L N 1.102 122.178 121.223 -0.245 0.000 2.056 139 L HA 0.063 4.400 4.340 -0.005 0.000 0.207 139 L C 2.219 178.940 176.870 -0.248 0.000 1.078 139 L CA 2.133 56.739 54.840 -0.390 0.000 0.749 139 L CB -0.847 40.929 42.059 -0.470 0.000 0.901 139 L HN 0.233 nan 8.230 nan 0.000 0.433 140 N N -0.462 118.194 118.700 -0.073 0.000 2.244 140 N HA -0.110 4.627 4.740 -0.005 0.000 0.183 140 N C 1.753 177.343 175.510 0.134 0.000 1.016 140 N CA 1.273 54.372 53.050 0.081 0.000 0.866 140 N CB -0.107 38.428 38.487 0.081 0.000 0.980 140 N HN 0.498 nan 8.380 nan 0.000 0.430 141 A N -0.374 122.495 122.820 0.082 0.000 1.897 141 A HA -0.024 4.293 4.320 -0.005 0.000 0.215 141 A C 2.343 180.062 177.584 0.226 0.000 1.181 141 A CA 1.224 53.343 52.037 0.135 0.000 0.620 141 A CB -0.728 18.323 19.000 0.085 0.000 0.821 141 A HN 0.139 nan 8.150 nan 0.000 0.443 142 V N -1.772 118.243 119.914 0.169 0.000 2.261 142 V HA -0.246 3.871 4.120 -0.005 0.000 0.246 142 V C 2.353 178.786 176.094 0.565 0.000 1.047 142 V CA 1.744 64.210 62.300 0.276 0.000 1.015 142 V CB -0.917 30.974 31.823 0.113 0.000 0.642 142 V HN 0.785 nan 8.190 nan 0.000 0.446 143 W N 0.601 122.070 121.300 0.282 0.000 2.519 143 W HA 0.120 4.778 4.660 -0.003 0.000 0.266 143 W C 2.239 178.886 176.519 0.214 0.000 1.253 143 W CA 0.994 58.476 57.345 0.228 0.000 1.274 143 W CB -1.104 28.401 29.460 0.077 0.000 1.114 143 W HN 0.353 nan 8.180 nan 0.000 0.596 144 G N -1.489 107.585 108.800 0.457 0.000 3.314 144 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.238 144 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.238 144 G C -0.194 174.922 174.900 0.361 0.000 1.184 144 G CA -0.468 44.830 45.100 0.330 0.000 0.806 144 G HN 0.118 nan 8.290 nan 0.000 0.536 145 Y N 2.846 123.377 120.300 0.385 0.000 2.610 145 Y HA 0.347 4.894 4.550 -0.005 0.000 0.332 145 Y C 0.569 176.638 175.900 0.282 0.000 1.201 145 Y CA 0.149 58.438 58.100 0.316 0.000 1.465 145 Y CB 0.768 39.421 38.460 0.320 0.000 1.283 145 Y HN 0.066 nan 8.280 nan 0.000 0.563 146 T N 4.987 119.234 114.554 -0.511 0.000 2.876 146 T HA 0.511 4.858 4.350 -0.005 0.000 0.289 146 T C -3.008 171.130 174.700 -0.938 0.000 1.014 146 T CA -2.615 59.222 62.100 -0.438 0.000 0.986 146 T CB 1.785 70.559 68.868 -0.156 0.000 1.021 146 T HN 0.405 nan 8.240 nan 0.000 0.458 147 P HA 0.334 nan 4.420 nan 0.000 0.264 147 P C -0.496 176.854 177.300 0.084 0.000 1.193 147 P CA 0.434 63.461 63.100 -0.122 0.000 0.763 147 P CB 0.381 32.153 31.700 0.119 0.000 0.810 148 S N 2.035 117.868 115.700 0.222 0.000 2.715 148 S HA 0.126 4.593 4.470 -0.005 0.000 0.290 148 S C 0.667 175.158 174.600 -0.182 0.000 1.008 148 S CA -0.758 57.376 58.200 -0.110 0.000 0.850 148 S CB -0.289 62.853 63.200 -0.097 0.000 1.059 148 S HN 0.335 nan 8.310 nan 0.000 0.455 149 I N -0.531 119.736 120.570 -0.505 0.000 2.394 149 I HA 0.055 4.223 4.170 -0.005 0.000 0.251 149 I C 2.134 178.206 176.117 -0.074 0.000 1.136 149 I CA 1.895 63.030 61.300 -0.275 0.000 1.425 149 I CB -0.484 37.330 38.000 -0.309 0.000 1.079 149 I HN 0.817 nan 8.210 nan 0.000 0.425 150 E N 2.202 122.356 120.200 -0.077 0.000 2.106 150 E HA -0.194 4.153 4.350 -0.005 0.000 0.192 150 E C 1.940 178.558 176.600 0.030 0.000 0.984 150 E CA 1.534 57.921 56.400 -0.023 0.000 0.806 150 E CB -0.135 29.545 29.700 -0.034 0.000 0.750 150 E HN 0.458 nan 8.360 nan 0.000 0.458 151 N N -0.192 118.541 118.700 0.054 0.000 2.188 151 N HA -0.139 4.598 4.740 -0.005 0.000 0.184 151 N C 1.552 177.219 175.510 0.262 0.000 1.018 151 N CA 1.385 54.514 53.050 0.132 0.000 0.858 151 N CB -0.317 38.201 38.487 0.053 0.000 0.989 151 N HN 0.253 nan 8.380 nan 0.000 0.426 152 M N 1.006 120.789 119.600 0.306 0.000 2.175 152 M HA 0.001 4.478 4.480 -0.005 0.000 0.264 152 M C 1.968 178.310 176.300 0.071 0.000 1.063 152 M CA 1.300 56.728 55.300 0.214 0.000 1.119 152 M CB -0.230 32.501 32.600 0.218 0.000 1.377 152 M HN -0.011 nan 8.290 nan 0.000 0.415 153 R N -0.303 120.234 120.500 0.061 0.000 2.073 153 R HA -0.155 4.182 4.340 -0.005 0.000 0.234 153 R C 1.804 178.118 176.300 0.025 0.000 1.134 153 R CA 1.845 57.963 56.100 0.029 0.000 0.952 153 R CB -0.326 29.985 30.300 0.018 0.000 0.850 153 R HN 0.440 nan 8.270 nan 0.000 0.433 154 N N 0.704 119.429 118.700 0.042 0.000 2.166 154 N HA -0.169 4.568 4.740 -0.005 0.000 0.186 154 N C 1.667 177.204 175.510 0.044 0.000 1.019 154 N CA 0.858 53.931 53.050 0.040 0.000 0.856 154 N CB -0.223 38.294 38.487 0.050 0.000 0.993 154 N HN 0.154 nan 8.380 nan 0.000 0.426 155 L N 1.200 122.460 121.223 0.062 0.000 2.027 155 L HA 0.007 4.344 4.340 -0.005 0.000 0.206 155 L C 2.144 179.006 176.870 -0.013 0.000 1.074 155 L CA 1.105 55.981 54.840 0.060 0.000 0.745 155 L CB -0.638 41.439 42.059 0.030 0.000 0.898 155 L HN 0.102 nan 8.230 nan 0.000 0.433 156 L N -0.925 120.225 121.223 -0.122 0.000 2.083 156 L HA -0.229 4.108 4.340 -0.005 0.000 0.209 156 L C 2.090 178.871 176.870 -0.148 0.000 1.083 156 L CA 1.067 55.760 54.840 -0.245 0.000 0.752 156 L CB -0.723 41.268 42.059 -0.114 0.000 0.899 156 L HN 0.277 nan 8.230 nan 0.000 0.433 157 D N 0.180 120.556 120.400 -0.039 0.000 2.178 157 D HA -0.125 4.512 4.640 -0.005 0.000 0.202 157 D C 2.270 178.554 176.300 -0.026 0.000 0.974 157 D CA 1.145 55.137 54.000 -0.014 0.000 0.841 157 D CB 0.002 40.801 40.800 -0.001 0.000 0.953 157 D HN 0.336 nan 8.370 nan 0.000 0.478 158 I N -0.144 120.421 120.570 -0.008 0.000 2.394 158 I HA -0.234 3.933 4.170 -0.005 0.000 0.251 158 I C 1.764 177.803 176.117 -0.130 0.000 1.136 158 I CA 0.675 61.949 61.300 -0.043 0.000 1.425 158 I CB -0.096 37.890 38.000 -0.023 0.000 1.079 158 I HN -0.103 nan 8.210 nan 0.000 0.425 159 F N 1.007 120.704 119.950 -0.421 0.000 2.416 159 F HA 0.171 4.694 4.527 -0.005 0.000 0.296 159 F C 1.538 176.938 175.800 -0.667 0.000 1.099 159 F CA 0.093 57.698 58.000 -0.658 0.000 1.427 159 F CB -0.384 37.900 39.000 -1.193 0.000 1.079 159 F HN -0.119 nan 8.300 nan 0.000 0.536 160 A N -1.384 121.309 122.820 -0.212 0.000 2.295 160 A HA 0.333 4.650 4.320 -0.005 0.000 0.318 160 A C 0.269 177.978 177.584 0.208 0.000 1.134 160 A CA -0.447 51.721 52.037 0.218 0.000 0.827 160 A CB 0.251 19.512 19.000 0.435 0.000 1.136 160 A HN 0.365 nan 8.150 nan 0.000 0.493 161 Y N 1.023 121.432 120.300 0.183 0.000 2.230 161 Y HA 0.094 4.641 4.550 -0.005 0.000 0.294 161 Y C 0.566 176.524 175.900 0.096 0.000 1.120 161 Y CA 1.346 59.510 58.100 0.106 0.000 1.129 161 Y CB 0.394 38.915 38.460 0.102 0.000 1.040 161 Y HN 0.546 nan 8.280 nan 0.000 0.519 162 D N 1.051 121.487 120.400 0.059 0.000 2.441 162 D HA 0.130 4.767 4.640 -0.005 0.000 0.221 162 D C 0.633 176.950 176.300 0.028 0.000 1.156 162 D CA -0.032 53.938 54.000 -0.050 0.000 0.896 162 D CB 0.529 41.383 40.800 0.090 0.000 1.028 162 D HN 0.361 nan 8.370 nan 0.000 0.509 163 R N 1.128 121.610 120.500 -0.031 0.000 2.241 163 R HA -0.110 4.227 4.340 -0.005 0.000 0.224 163 R C 2.028 178.346 176.300 0.030 0.000 1.101 163 R CA 1.030 57.141 56.100 0.018 0.000 0.995 163 R CB -0.019 30.270 30.300 -0.019 0.000 0.870 163 R HN 0.394 nan 8.270 nan 0.000 0.463 164 S N 0.648 116.354 115.700 0.010 0.000 2.500 164 S HA -0.061 4.406 4.470 -0.005 0.000 0.239 164 S C 1.799 176.414 174.600 0.026 0.000 0.989 164 S CA 0.772 58.979 58.200 0.011 0.000 0.951 164 S CB -0.229 62.971 63.200 0.001 0.000 0.759 164 S HN 0.294 nan 8.310 nan 0.000 0.523 165 L N 0.972 122.226 121.223 0.052 0.000 2.418 165 L HA 0.214 4.551 4.340 -0.005 0.000 0.218 165 L C 0.219 177.138 176.870 0.082 0.000 1.125 165 L CA 0.082 54.951 54.840 0.048 0.000 0.835 165 L CB -0.154 41.935 42.059 0.051 0.000 0.953 165 L HN 0.202 nan 8.230 nan 0.000 0.454 166 V N 1.320 121.299 119.914 0.109 0.000 2.322 166 V HA 0.107 4.224 4.120 -0.005 0.000 0.258 166 V C 0.646 176.774 176.094 0.056 0.000 1.074 166 V CA -0.333 62.033 62.300 0.110 0.000 0.909 166 V CB 0.336 32.224 31.823 0.108 0.000 1.090 166 V HN 0.316 nan 8.190 nan 0.000 0.486 167 T N -0.122 114.459 114.554 0.044 0.000 2.902 167 T HA 0.281 4.628 4.350 -0.005 0.000 0.280 167 T C 0.811 175.525 174.700 0.023 0.000 0.992 167 T CA -0.759 61.356 62.100 0.025 0.000 1.015 167 T CB 1.554 70.431 68.868 0.015 0.000 1.044 167 T HN 0.452 nan 8.240 nan 0.000 0.520 168 D N 0.666 121.074 120.400 0.013 0.000 2.178 168 D HA -0.082 4.555 4.640 -0.005 0.000 0.201 168 D C 1.791 178.101 176.300 0.015 0.000 0.980 168 D CA 1.160 55.165 54.000 0.009 0.000 0.842 168 D CB -0.040 40.760 40.800 0.000 0.000 0.948 168 D HN 0.648 nan 8.370 nan 0.000 0.472 169 E N 0.659 120.868 120.200 0.016 0.000 2.051 169 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 169 E C 1.986 178.602 176.600 0.028 0.000 0.991 169 E CA 0.215 56.626 56.400 0.019 0.000 0.799 169 E CB -0.427 29.281 29.700 0.013 0.000 0.748 169 E HN 0.155 nan 8.360 nan 0.000 0.449 170 L N 0.481 121.721 121.223 0.028 0.000 2.046 170 L HA -0.075 4.262 4.340 -0.005 0.000 0.208 170 L C 2.046 178.941 176.870 0.042 0.000 1.077 170 L CA 2.074 56.934 54.840 0.034 0.000 0.747 170 L CB -0.921 41.164 42.059 0.044 0.000 0.896 170 L HN 0.117 nan 8.230 nan 0.000 0.432 171 A N -0.285 122.561 122.820 0.043 0.000 1.908 171 A HA -0.242 4.075 4.320 -0.005 0.000 0.218 171 A C 2.403 180.038 177.584 0.085 0.000 1.181 171 A CA 1.965 54.032 52.037 0.050 0.000 0.627 171 A CB -0.562 18.458 19.000 0.032 0.000 0.818 171 A HN 0.530 nan 8.150 nan 0.000 0.445 172 R N -0.597 119.947 120.500 0.073 0.000 2.073 172 R HA -0.042 4.295 4.340 -0.005 0.000 0.234 172 R C 2.117 178.502 176.300 0.141 0.000 1.134 172 R CA 1.470 57.639 56.100 0.115 0.000 0.952 172 R CB -0.591 29.750 30.300 0.068 0.000 0.850 172 R HN 0.503 nan 8.270 nan 0.000 0.433 173 L N 0.403 121.672 121.223 0.078 0.000 2.017 173 L HA -0.180 4.158 4.340 -0.005 0.000 0.208 173 L C 2.497 179.385 176.870 0.031 0.000 1.073 173 L CA 1.199 56.069 54.840 0.050 0.000 0.745 173 L CB -0.336 41.745 42.059 0.036 0.000 0.894 173 L HN 0.100 nan 8.230 nan 0.000 0.432 174 R N -0.890 119.628 120.500 0.030 0.000 2.148 174 R HA -0.140 4.197 4.340 -0.005 0.000 0.223 174 R C 1.995 178.287 176.300 -0.013 0.000 1.088 174 R CA 0.935 57.021 56.100 -0.024 0.000 0.985 174 R CB -1.049 29.215 30.300 -0.061 0.000 0.880 174 R HN 0.394 nan 8.270 nan 0.000 0.451 175 Y N 2.226 122.510 120.300 -0.026 0.000 2.145 175 Y HA -0.147 4.400 4.550 -0.005 0.000 0.286 175 Y C 1.812 177.712 175.900 -0.001 0.000 1.145 175 Y CA 1.577 59.695 58.100 0.029 0.000 1.148 175 Y CB -0.141 38.350 38.460 0.050 0.000 0.981 175 Y HN 0.078 nan 8.280 nan 0.000 0.507 176 E N 0.204 120.302 120.200 -0.169 0.000 2.110 176 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 176 E C 2.357 178.778 176.600 -0.298 0.000 0.988 176 E CA 0.985 57.222 56.400 -0.272 0.000 0.804 176 E CB -0.324 29.336 29.700 -0.066 0.000 0.745 176 E HN 0.610 nan 8.360 nan 0.000 0.458 177 A N 1.391 124.080 122.820 -0.219 0.000 1.902 177 A HA -0.203 4.115 4.320 -0.005 0.000 0.217 177 A C 2.316 179.665 177.584 -0.392 0.000 1.181 177 A CA 1.883 53.756 52.037 -0.273 0.000 0.623 177 A CB -0.628 18.289 19.000 -0.139 0.000 0.818 177 A HN 0.338 nan 8.150 nan 0.000 0.443 178 S N 0.380 115.916 115.700 -0.273 0.000 2.447 178 S HA -0.079 4.388 4.470 -0.005 0.000 0.233 178 S C 1.502 176.006 174.600 -0.160 0.000 1.006 178 S CA 1.148 59.244 58.200 -0.173 0.000 0.957 178 S CB -0.769 62.374 63.200 -0.095 0.000 0.773 178 S HN 0.887 nan 8.310 nan 0.000 0.507 179 I N -2.090 118.280 120.570 -0.332 0.000 3.928 179 I HA 0.285 4.452 4.170 -0.005 0.000 0.335 179 I C 0.032 175.990 176.117 -0.266 0.000 1.325 179 I CA -0.696 60.443 61.300 -0.267 0.000 1.107 179 I CB -0.162 37.616 38.000 -0.369 0.000 1.014 179 I HN 0.009 nan 8.210 nan 0.000 0.400 180 Q N 2.788 122.290 119.800 -0.497 0.000 2.428 180 Q HA 0.183 4.520 4.340 -0.005 0.000 0.276 180 Q C -2.140 173.760 176.000 -0.165 0.000 1.059 180 Q CA -1.444 54.044 55.803 -0.524 0.000 0.923 180 Q CB -0.265 27.737 28.738 -1.227 0.000 1.283 180 Q HN 0.134 nan 8.270 nan 0.000 0.447 181 P HA -0.096 nan 4.420 nan 0.000 0.257 181 P C 0.571 178.003 177.300 0.221 0.000 1.162 181 P CA 1.622 64.778 63.100 0.093 0.000 0.762 181 P CB 0.062 31.811 31.700 0.082 0.000 0.753 182 G N 2.251 111.145 108.800 0.157 0.000 2.212 182 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.266 182 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.266 182 G C 0.912 175.893 174.900 0.135 0.000 0.978 182 G CA 0.068 45.242 45.100 0.123 0.000 0.632 182 G HN 0.366 nan 8.290 nan 0.000 0.537 183 F N 0.678 120.588 119.950 -0.067 0.000 2.031 183 F HA 0.014 4.539 4.527 -0.005 0.000 0.295 183 F C 2.827 178.614 175.800 -0.021 0.000 1.133 183 F CA 2.220 60.167 58.000 -0.087 0.000 1.188 183 F CB -0.813 38.107 39.000 -0.133 0.000 0.974 183 F HN 0.300 nan 8.300 nan 0.000 0.473 184 Q N 0.562 120.494 119.800 0.221 0.000 2.170 184 Q HA -0.181 4.156 4.340 -0.005 0.000 0.203 184 Q C 1.776 177.867 176.000 0.152 0.000 0.976 184 Q CA 1.562 57.495 55.803 0.217 0.000 0.858 184 Q CB -0.220 28.624 28.738 0.175 0.000 0.907 184 Q HN 0.315 nan 8.270 nan 0.000 0.433 185 E N -0.333 119.916 120.200 0.081 0.000 2.023 185 E HA -0.174 4.173 4.350 -0.005 0.000 0.196 185 E C 2.013 178.590 176.600 -0.039 0.000 1.003 185 E CA 1.861 58.275 56.400 0.023 0.000 0.809 185 E CB -0.569 29.140 29.700 0.014 0.000 0.755 185 E HN 0.533 nan 8.360 nan 0.000 0.449 186 S N -0.131 115.516 115.700 -0.088 0.000 2.383 186 S HA -0.141 4.326 4.470 -0.005 0.000 0.227 186 S C 2.046 176.462 174.600 -0.306 0.000 1.026 186 S CA 0.759 58.823 58.200 -0.227 0.000 0.981 186 S CB -0.579 62.435 63.200 -0.310 0.000 0.818 186 S HN 0.266 nan 8.310 nan 0.000 0.472 187 F N 3.883 123.649 119.950 -0.307 0.000 2.075 187 F HA -0.104 4.420 4.527 -0.005 0.000 0.297 187 F C 2.713 178.407 175.800 -0.176 0.000 1.113 187 F CA 1.749 59.594 58.000 -0.258 0.000 1.218 187 F CB -0.876 38.090 39.000 -0.057 0.000 0.984 187 F HN 0.385 nan 8.300 nan 0.000 0.472 188 S N -1.404 114.244 115.700 -0.086 0.000 2.419 188 S HA -0.152 4.315 4.470 -0.005 0.000 0.233 188 S C 1.924 176.385 174.600 -0.232 0.000 1.016 188 S CA 1.370 59.491 58.200 -0.131 0.000 0.974 188 S CB -0.816 62.402 63.200 0.030 0.000 0.786 188 S HN 0.324 nan 8.310 nan 0.000 0.492 189 S N 0.579 116.116 115.700 -0.271 0.000 2.548 189 S HA 0.323 4.790 4.470 -0.005 0.000 0.215 189 S C 1.405 175.710 174.600 -0.492 0.000 0.976 189 S CA 0.220 58.250 58.200 -0.282 0.000 0.908 189 S CB -0.151 62.930 63.200 -0.197 0.000 0.781 189 S HN 0.417 nan 8.310 nan 0.000 0.519 190 M N 0.759 119.905 119.600 -0.757 0.000 2.160 190 M HA 0.204 4.681 4.480 -0.005 0.000 0.264 190 M C -0.450 174.889 176.300 -1.602 0.000 1.073 190 M CA 1.542 56.098 55.300 -1.239 0.000 1.142 190 M CB -0.062 31.604 32.600 -1.556 0.000 1.358 190 M HN 0.186 nan 8.290 nan 0.000 0.422 191 F N 0.687 120.113 119.950 -0.873 0.000 2.597 191 F HA 0.436 4.962 4.527 -0.003 0.000 0.336 191 F C -2.241 173.447 175.800 -0.185 0.000 1.432 191 F CA -3.009 54.421 58.000 -0.950 0.000 1.120 191 F CB -0.485 37.723 39.000 -1.321 0.000 1.253 191 F HN 0.020 nan 8.300 nan 0.000 0.546 192 P HA 0.004 nan 4.420 nan 0.000 0.269 192 P C 0.080 177.612 177.300 0.386 0.000 1.215 192 P CA -0.013 63.227 63.100 0.234 0.000 0.780 192 P CB 1.131 32.915 31.700 0.140 0.000 0.898 193 E N 2.325 122.658 120.200 0.223 0.000 2.413 193 E HA 0.093 4.441 4.350 -0.005 0.000 0.263 193 E C -1.611 175.052 176.600 0.105 0.000 1.015 193 E CA -0.998 55.498 56.400 0.161 0.000 0.916 193 E CB -0.310 29.459 29.700 0.114 0.000 0.947 193 E HN 0.421 nan 8.360 nan 0.000 0.440 194 P HA 0.195 nan 4.420 nan 0.000 0.282 194 P C 0.022 177.296 177.300 -0.043 0.000 1.262 194 P CA -0.207 62.894 63.100 0.001 0.000 0.773 194 P CB 0.784 32.454 31.700 -0.049 0.000 0.879 195 R N 1.648 122.208 120.500 0.100 0.000 2.280 195 R HA -0.114 4.223 4.340 -0.005 0.000 0.207 195 R C 1.921 178.280 176.300 0.098 0.000 1.043 195 R CA 0.620 56.861 56.100 0.235 0.000 1.006 195 R CB -0.171 30.448 30.300 0.531 0.000 0.885 195 R HN 0.486 nan 8.270 nan 0.000 0.467 196 Q N 1.686 121.465 119.800 -0.035 0.000 2.234 196 Q HA -0.138 4.199 4.340 -0.005 0.000 0.206 196 Q C 1.683 177.575 176.000 -0.179 0.000 0.980 196 Q CA 1.564 57.313 55.803 -0.090 0.000 0.869 196 Q CB -0.023 28.655 28.738 -0.100 0.000 0.912 196 Q HN 0.227 nan 8.270 nan 0.000 0.436 197 R N -1.198 119.061 120.500 -0.402 0.000 2.105 197 R HA -0.167 4.170 4.340 -0.005 0.000 0.239 197 R C 1.954 177.963 176.300 -0.485 0.000 1.135 197 R CA 1.859 57.586 56.100 -0.623 0.000 0.967 197 R CB -0.449 29.163 30.300 -1.148 0.000 0.861 197 R HN 0.471 nan 8.270 nan 0.000 0.442 198 W N 0.362 121.753 121.300 0.153 0.000 2.476 198 W HA 0.063 4.720 4.660 -0.006 0.000 0.281 198 W C 1.899 178.568 176.519 0.250 0.000 1.230 198 W CA -0.238 57.230 57.345 0.206 0.000 1.287 198 W CB -0.118 29.417 29.460 0.125 0.000 1.108 198 W HN -0.016 nan 8.180 nan 0.000 0.567 199 I N 0.617 121.385 120.570 0.330 0.000 2.202 199 I HA -0.269 3.898 4.170 -0.005 0.000 0.242 199 I C 1.838 178.005 176.117 0.084 0.000 1.091 199 I CA 1.327 62.706 61.300 0.132 0.000 1.368 199 I CB -0.519 37.317 38.000 -0.274 0.000 1.058 199 I HN -0.104 nan 8.210 nan 0.000 0.410 200 D N 1.182 121.600 120.400 0.029 0.000 2.144 200 D HA -0.138 4.499 4.640 -0.005 0.000 0.199 200 D C 2.205 178.569 176.300 0.106 0.000 0.984 200 D CA 1.527 55.544 54.000 0.028 0.000 0.834 200 D CB -0.155 40.625 40.800 -0.033 0.000 0.955 200 D HN 0.344 nan 8.370 nan 0.000 0.465 201 A N 0.257 123.186 122.820 0.183 0.000 1.929 201 A HA -0.014 4.303 4.320 -0.005 0.000 0.216 201 A C 2.277 180.039 177.584 0.297 0.000 1.176 201 A CA 0.603 52.795 52.037 0.259 0.000 0.628 201 A CB -0.556 18.687 19.000 0.405 0.000 0.816 201 A HN 0.187 nan 8.150 nan 0.000 0.444 202 L N -0.532 120.901 121.223 0.350 0.000 2.313 202 L HA 0.087 4.424 4.340 -0.005 0.000 0.214 202 L C 1.659 178.670 176.870 0.236 0.000 1.119 202 L CA 0.139 55.183 54.840 0.339 0.000 0.809 202 L CB -0.475 41.833 42.059 0.415 0.000 0.933 202 L HN 0.390 nan 8.230 nan 0.000 0.449 203 A N -0.391 122.547 122.820 0.197 0.000 2.406 203 A HA 0.411 4.728 4.320 -0.005 0.000 0.243 203 A C 0.260 177.922 177.584 0.130 0.000 1.082 203 A CA -0.026 52.104 52.037 0.155 0.000 0.786 203 A CB 0.359 19.435 19.000 0.126 0.000 1.029 203 A HN 0.150 nan 8.150 nan 0.000 0.495 204 S N -0.255 115.513 115.700 0.113 0.000 2.578 204 S HA 0.580 5.047 4.470 -0.005 0.000 0.301 204 S C 0.341 174.987 174.600 0.077 0.000 1.091 204 S CA -0.203 58.052 58.200 0.092 0.000 1.032 204 S CB 1.508 64.760 63.200 0.087 0.000 1.064 204 S HN 1.170 nan 8.310 nan 0.000 0.508 205 S N 1.183 116.920 115.700 0.062 0.000 2.579 205 S HA 0.140 4.607 4.470 -0.005 0.000 0.275 205 S C 0.454 175.082 174.600 0.048 0.000 1.345 205 S CA -0.383 57.848 58.200 0.051 0.000 1.031 205 S CB 0.323 63.548 63.200 0.041 0.000 0.892 205 S HN 0.641 nan 8.310 nan 0.000 0.529 206 D N 1.765 122.191 120.400 0.042 0.000 2.123 206 D HA -0.120 4.518 4.640 -0.005 0.000 0.196 206 D C 1.701 178.020 176.300 0.033 0.000 0.992 206 D CA 1.660 55.683 54.000 0.038 0.000 0.833 206 D CB -0.304 40.515 40.800 0.032 0.000 0.954 206 D HN 0.726 nan 8.370 nan 0.000 0.455 207 E N 0.946 121.163 120.200 0.029 0.000 2.085 207 E HA -0.142 4.205 4.350 -0.005 0.000 0.194 207 E C 1.701 178.317 176.600 0.026 0.000 0.994 207 E CA 0.981 57.396 56.400 0.025 0.000 0.801 207 E CB -0.220 29.493 29.700 0.021 0.000 0.743 207 E HN 0.254 nan 8.360 nan 0.000 0.453 208 D N -0.035 120.383 120.400 0.031 0.000 2.097 208 D HA -0.068 4.569 4.640 -0.005 0.000 0.197 208 D C 2.005 178.327 176.300 0.037 0.000 0.984 208 D CA 0.689 54.709 54.000 0.032 0.000 0.826 208 D CB -0.215 40.607 40.800 0.037 0.000 0.973 208 D HN 0.165 nan 8.370 nan 0.000 0.460 209 I N 0.797 121.393 120.570 0.043 0.000 2.264 209 I HA -0.272 3.895 4.170 -0.005 0.000 0.248 209 I C 1.999 178.139 176.117 0.039 0.000 1.111 209 I CA 1.177 62.505 61.300 0.046 0.000 1.382 209 I CB -0.185 37.846 38.000 0.050 0.000 1.060 209 I HN -0.046 nan 8.210 nan 0.000 0.418 210 K N 0.214 120.634 120.400 0.033 0.000 2.360 210 K HA -0.130 4.187 4.320 -0.005 0.000 0.201 210 K C 1.858 178.474 176.600 0.027 0.000 1.046 210 K CA 1.720 58.024 56.287 0.028 0.000 0.945 210 K CB -0.256 32.258 32.500 0.023 0.000 0.750 210 K HN 0.509 nan 8.250 nan 0.000 0.464 211 T N -1.287 113.283 114.554 0.028 0.000 3.100 211 T HA 0.114 4.461 4.350 -0.005 0.000 0.253 211 T C 0.665 175.383 174.700 0.030 0.000 1.118 211 T CA -0.191 61.925 62.100 0.025 0.000 1.058 211 T CB -0.162 68.719 68.868 0.022 0.000 0.953 211 T HN -0.028 nan 8.240 nan 0.000 0.515 212 L N 3.347 124.592 121.223 0.037 0.000 2.534 212 L HA 0.193 4.530 4.340 -0.005 0.000 0.271 212 L C -0.903 175.994 176.870 0.045 0.000 1.178 212 L CA -1.228 53.639 54.840 0.045 0.000 0.907 212 L CB 0.638 42.730 42.059 0.054 0.000 1.164 212 L HN 0.151 nan 8.230 nan 0.000 0.482 213 P HA 0.027 nan 4.420 nan 0.000 0.257 213 P C -0.268 177.065 177.300 0.056 0.000 1.241 213 P CA -0.060 63.067 63.100 0.044 0.000 0.816 213 P CB 0.254 31.975 31.700 0.036 0.000 1.150 214 N N 1.629 120.370 118.700 0.069 0.000 2.454 214 N HA 0.032 4.769 4.740 -0.005 0.000 0.254 214 N C 0.367 175.947 175.510 0.117 0.000 1.228 214 N CA 0.266 53.371 53.050 0.091 0.000 0.900 214 N CB 0.102 38.653 38.487 0.107 0.000 1.089 214 N HN -0.008 nan 8.380 nan 0.000 0.449 215 E N 1.034 121.316 120.200 0.135 0.000 2.366 215 E HA 0.114 4.462 4.350 -0.005 0.000 0.266 215 E C -0.425 176.394 176.600 0.366 0.000 1.015 215 E CA 0.416 56.939 56.400 0.205 0.000 0.906 215 E CB 0.484 30.271 29.700 0.145 0.000 0.979 215 E HN 0.486 nan 8.360 nan 0.000 0.443 216 T N 3.015 117.743 114.554 0.289 0.000 2.876 216 T HA 0.442 4.789 4.350 -0.005 0.000 0.289 216 T C -0.768 173.843 174.700 -0.148 0.000 1.014 216 T CA -0.682 61.524 62.100 0.178 0.000 0.986 216 T CB 1.249 70.171 68.868 0.089 0.000 1.021 216 T HN 0.200 nan 8.240 nan 0.000 0.458 217 L N 3.798 124.751 121.223 -0.450 0.000 2.342 217 L HA 0.632 4.969 4.340 -0.005 0.000 0.276 217 L C -1.296 175.386 176.870 -0.313 0.000 0.997 217 L CA -0.580 53.853 54.840 -0.679 0.000 0.838 217 L CB 0.410 41.612 42.059 -1.427 0.000 1.224 217 L HN 0.629 nan 8.230 nan 0.000 0.416 218 I N 6.315 126.775 120.570 -0.183 0.000 2.315 218 I HA 0.399 4.566 4.170 -0.005 0.000 0.291 218 I C -0.319 175.774 176.117 -0.039 0.000 1.006 218 I CA -0.227 61.035 61.300 -0.064 0.000 1.265 218 I CB 1.039 39.023 38.000 -0.028 0.000 1.387 218 I HN 0.497 nan 8.210 nan 0.000 0.475 219 I N 5.692 126.284 120.570 0.035 0.000 2.509 219 I HA 0.461 4.628 4.170 -0.005 0.000 0.293 219 I C -0.676 175.533 176.117 0.154 0.000 1.020 219 I CA -0.564 60.790 61.300 0.090 0.000 1.088 219 I CB 1.957 40.079 38.000 0.202 0.000 1.267 219 I HN 0.597 nan 8.210 nan 0.000 0.430 220 H N 2.270 121.370 119.070 0.051 0.000 3.046 220 H HA 0.556 5.109 4.556 -0.005 0.000 0.361 220 H C -0.472 174.918 175.328 0.104 0.000 1.235 220 H CA -0.528 55.556 56.048 0.060 0.000 1.146 220 H CB 2.116 31.874 29.762 -0.007 0.000 1.859 220 H HN 0.689 nan 8.280 nan 0.000 0.548 221 G N 2.144 111.071 108.800 0.212 0.000 2.322 221 G HA2 0.175 4.132 3.960 -0.005 0.000 0.309 221 G HA3 0.175 4.132 3.960 -0.005 0.000 0.309 221 G C 0.649 175.691 174.900 0.236 0.000 1.121 221 G CA -0.551 44.688 45.100 0.233 0.000 0.886 221 G HN 0.811 nan 8.290 nan 0.000 0.447 222 R N 1.410 121.985 120.500 0.125 0.000 2.119 222 R HA -0.154 4.183 4.340 -0.005 0.000 0.246 222 R C 1.170 177.504 176.300 0.057 0.000 1.146 222 R CA 1.872 58.004 56.100 0.053 0.000 0.962 222 R CB 0.062 30.358 30.300 -0.008 0.000 0.863 222 R HN 0.519 nan 8.270 nan 0.000 0.442 223 E N 0.945 121.185 120.200 0.067 0.000 2.403 223 E HA 0.015 4.362 4.350 -0.005 0.000 0.187 223 E C -0.751 175.898 176.600 0.081 0.000 1.073 223 E CA -0.030 56.425 56.400 0.092 0.000 0.888 223 E CB -0.005 29.808 29.700 0.188 0.000 1.035 223 E HN 0.229 nan 8.360 nan 0.000 0.471 224 D N 1.236 121.692 120.400 0.092 0.000 2.451 224 D HA -0.083 4.554 4.640 -0.005 0.000 0.254 224 D C 0.333 176.601 176.300 -0.053 0.000 1.204 224 D CA 0.525 54.549 54.000 0.040 0.000 0.896 224 D CB 0.713 41.603 40.800 0.149 0.000 1.136 224 D HN 0.213 nan 8.370 nan 0.000 0.499 225 Q N 2.122 121.834 119.800 -0.148 0.000 2.392 225 Q HA 0.045 4.383 4.340 -0.005 0.000 0.203 225 Q C 1.564 177.394 176.000 -0.283 0.000 0.917 225 Q CA 0.072 55.770 55.803 -0.174 0.000 0.939 225 Q CB 0.909 29.557 28.738 -0.149 0.000 1.063 225 Q HN 0.372 nan 8.270 nan 0.000 0.516 226 V N -0.415 119.221 119.914 -0.464 0.000 2.403 226 V HA 0.034 4.151 4.120 -0.005 0.000 0.239 226 V C 0.777 176.587 176.094 -0.474 0.000 1.041 226 V CA 0.655 62.583 62.300 -0.620 0.000 1.051 226 V CB 0.557 31.652 31.823 -1.213 0.000 0.704 226 V HN -0.051 nan 8.190 nan 0.000 0.472 227 V N 3.395 123.031 119.914 -0.462 0.000 2.384 227 V HA 0.379 4.496 4.120 -0.005 0.000 0.287 227 V C -2.461 173.503 176.094 -0.217 0.000 1.020 227 V CA -1.938 60.109 62.300 -0.421 0.000 0.850 227 V CB 1.537 33.217 31.823 -0.239 0.000 0.987 227 V HN 0.312 nan 8.190 nan 0.000 0.436 228 P HA 0.026 nan 4.420 nan 0.000 0.268 228 P C 0.786 177.857 177.300 -0.381 0.000 1.205 228 P CA -0.197 62.739 63.100 -0.274 0.000 0.771 228 P CB 1.347 32.878 31.700 -0.281 0.000 0.858 229 L N 4.197 125.165 121.223 -0.426 0.000 2.081 229 L HA -0.236 4.101 4.340 -0.005 0.000 0.212 229 L C 2.418 178.988 176.870 -0.501 0.000 1.080 229 L CA 2.684 57.075 54.840 -0.747 0.000 0.754 229 L CB -1.619 40.218 42.059 -0.371 0.000 0.893 229 L HN 0.488 nan 8.230 nan 0.000 0.433 230 S N -2.026 113.494 115.700 -0.300 0.000 2.402 230 S HA -0.217 4.250 4.470 -0.005 0.000 0.233 230 S C 1.983 176.477 174.600 -0.177 0.000 1.030 230 S CA 1.464 59.548 58.200 -0.193 0.000 1.003 230 S CB -0.976 62.149 63.200 -0.125 0.000 0.813 230 S HN 0.562 nan 8.310 nan 0.000 0.477 231 S N 1.669 117.229 115.700 -0.234 0.000 2.368 231 S HA -0.010 4.457 4.470 -0.005 0.000 0.224 231 S C 2.200 176.744 174.600 -0.093 0.000 1.029 231 S CA 1.238 59.352 58.200 -0.143 0.000 0.988 231 S CB -0.525 62.539 63.200 -0.226 0.000 0.838 231 S HN 0.641 nan 8.310 nan 0.000 0.462 232 S N 1.463 117.065 115.700 -0.164 0.000 2.406 232 S HA 0.139 4.606 4.470 -0.005 0.000 0.228 232 S C 1.760 176.309 174.600 -0.084 0.000 1.020 232 S CA 0.573 58.732 58.200 -0.069 0.000 0.965 232 S CB -0.321 62.865 63.200 -0.025 0.000 0.798 232 S HN 0.358 nan 8.310 nan 0.000 0.488 233 L N 0.896 122.039 121.223 -0.133 0.000 2.046 233 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 233 L C 2.683 179.518 176.870 -0.058 0.000 1.077 233 L CA 1.207 55.988 54.840 -0.097 0.000 0.747 233 L CB -0.437 41.556 42.059 -0.109 0.000 0.896 233 L HN 0.195 nan 8.230 nan 0.000 0.432 234 R N 0.859 121.331 120.500 -0.047 0.000 2.081 234 R HA -0.115 4.222 4.340 -0.005 0.000 0.235 234 R C 2.146 178.446 176.300 -0.000 0.000 1.131 234 R CA 1.535 57.625 56.100 -0.015 0.000 0.960 234 R CB -0.730 29.571 30.300 0.002 0.000 0.856 234 R HN 0.242 nan 8.270 nan 0.000 0.436 235 L N -0.682 120.544 121.223 0.005 0.000 2.079 235 L HA -0.069 4.268 4.340 -0.005 0.000 0.210 235 L C 2.295 179.169 176.870 0.007 0.000 1.081 235 L CA 1.563 56.415 54.840 0.020 0.000 0.752 235 L CB -0.785 41.294 42.059 0.033 0.000 0.896 235 L HN 0.484 nan 8.230 nan 0.000 0.433 236 G N -0.720 108.073 108.800 -0.012 0.000 2.471 236 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.219 236 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.219 236 G C 1.381 176.271 174.900 -0.015 0.000 1.125 236 G CA 0.333 45.421 45.100 -0.020 0.000 0.775 236 G HN 0.454 nan 8.290 nan 0.000 0.548 237 E N -0.292 119.901 120.200 -0.012 0.000 2.250 237 E HA 0.130 4.477 4.350 -0.005 0.000 0.192 237 E C 2.322 178.924 176.600 0.002 0.000 0.986 237 E CA 0.069 56.464 56.400 -0.008 0.000 0.849 237 E CB 0.041 29.735 29.700 -0.009 0.000 0.797 237 E HN 0.387 nan 8.360 nan 0.000 0.482 238 L N 0.711 121.940 121.223 0.009 0.000 2.168 238 L HA 0.123 4.460 4.340 -0.005 0.000 0.203 238 L C 1.123 178.005 176.870 0.021 0.000 1.078 238 L CA 0.258 55.109 54.840 0.018 0.000 0.780 238 L CB 0.056 42.131 42.059 0.026 0.000 0.939 238 L HN 0.021 nan 8.230 nan 0.000 0.451 239 I N 0.847 121.431 120.570 0.022 0.000 2.396 239 I HA -0.047 4.121 4.170 -0.005 0.000 0.289 239 I C 1.001 177.132 176.117 0.024 0.000 1.056 239 I CA -0.107 61.210 61.300 0.028 0.000 1.365 239 I CB 1.261 39.281 38.000 0.034 0.000 1.407 239 I HN 0.063 nan 8.210 nan 0.000 0.509 240 D N 5.409 125.825 120.400 0.027 0.000 2.095 240 D HA -0.166 4.471 4.640 -0.005 0.000 0.192 240 D C 1.150 177.466 176.300 0.028 0.000 0.990 240 D CA 1.713 55.728 54.000 0.024 0.000 0.836 240 D CB 0.267 41.082 40.800 0.025 0.000 0.979 240 D HN 0.398 nan 8.370 nan 0.000 0.447 241 R N 0.129 120.653 120.500 0.041 0.000 4.496 241 R HA 0.508 4.845 4.340 -0.005 0.000 0.211 241 R C -0.641 175.694 176.300 0.060 0.000 1.738 241 R CA -0.358 55.773 56.100 0.053 0.000 1.528 241 R CB 0.455 30.796 30.300 0.068 0.000 1.414 241 R HN 0.083 nan 8.270 nan 0.000 0.812 242 A N 1.084 123.922 122.820 0.029 0.000 2.354 242 A HA 0.513 4.830 4.320 -0.005 0.000 0.321 242 A C -0.624 176.942 177.584 -0.029 0.000 1.125 242 A CA -0.650 51.388 52.037 0.001 0.000 0.799 242 A CB 1.405 20.402 19.000 -0.005 0.000 1.293 242 A HN 0.389 nan 8.150 nan 0.000 0.452 243 Q N -0.268 119.483 119.800 -0.083 0.000 2.372 243 Q HA 0.592 4.929 4.340 -0.005 0.000 0.273 243 Q C -1.753 174.174 176.000 -0.122 0.000 1.078 243 Q CA -0.771 54.970 55.803 -0.103 0.000 0.806 243 Q CB 2.755 31.405 28.738 -0.146 0.000 1.332 243 Q HN 0.634 nan 8.270 nan 0.000 0.435 244 L N 1.359 122.522 121.223 -0.099 0.000 2.362 244 L HA 0.530 4.867 4.340 -0.005 0.000 0.275 244 L C -1.711 175.092 176.870 -0.112 0.000 0.998 244 L CA -0.261 54.519 54.840 -0.100 0.000 0.820 244 L CB 1.612 43.615 42.059 -0.094 0.000 1.270 244 L HN 0.691 nan 8.230 nan 0.000 0.415 245 H N 3.317 122.250 119.070 -0.229 0.000 2.823 245 H HA 0.701 5.254 4.556 -0.005 0.000 0.332 245 H C -1.619 173.476 175.328 -0.389 0.000 0.980 245 H CA -0.495 55.350 56.048 -0.338 0.000 1.286 245 H CB 1.549 31.049 29.762 -0.437 0.000 1.541 245 H HN 0.468 nan 8.280 nan 0.000 0.521 246 V N 6.112 125.699 119.914 -0.545 0.000 2.417 246 V HA 0.282 4.399 4.120 -0.005 0.000 0.291 246 V C -0.563 175.307 176.094 -0.373 0.000 1.024 246 V CA -0.652 61.455 62.300 -0.322 0.000 0.861 246 V CB 0.813 32.525 31.823 -0.186 0.000 0.985 246 V HN 0.589 nan 8.190 nan 0.000 0.436 247 F N 2.745 122.705 119.950 0.016 0.000 2.405 247 F HA 0.653 5.177 4.527 -0.005 0.000 0.355 247 F C 1.105 176.872 175.800 -0.054 0.000 1.121 247 F CA -0.407 57.599 58.000 0.010 0.000 1.112 247 F CB 1.248 40.287 39.000 0.065 0.000 1.126 247 F HN 0.592 nan 8.300 nan 0.000 0.481 248 G N 1.827 110.683 108.800 0.094 0.000 2.539 248 G HA2 0.402 4.359 3.960 -0.005 0.000 0.258 248 G HA3 0.402 4.359 3.960 -0.005 0.000 0.258 248 G C -0.047 174.758 174.900 -0.159 0.000 1.202 248 G CA -0.860 44.214 45.100 -0.042 0.000 0.851 248 G HN 0.792 nan 8.290 nan 0.000 0.556 249 R N -2.101 118.138 120.500 -0.436 0.000 3.264 249 R HA -0.189 4.148 4.340 -0.005 0.000 0.251 249 R C -0.463 175.418 176.300 -0.699 0.000 0.971 249 R CA 0.646 56.085 56.100 -1.102 0.000 0.658 249 R CB -2.201 27.699 30.300 -0.667 0.000 1.095 249 R HN 0.536 nan 8.270 nan 0.000 0.443 250 C N -0.714 118.381 119.300 -0.342 0.000 2.811 250 C HA 0.671 5.128 4.460 -0.005 0.000 0.352 250 C C 1.185 176.256 174.990 0.134 0.000 1.098 250 C CA 0.087 59.109 59.018 0.008 0.000 1.295 250 C CB 1.232 29.015 27.740 0.072 0.000 1.758 250 C HN 0.663 nan 8.230 nan 0.000 0.488 251 G N 2.283 111.232 108.800 0.250 0.000 2.666 251 G HA2 0.224 4.181 3.960 -0.005 0.000 0.207 251 G HA3 0.224 4.181 3.960 -0.005 0.000 0.207 251 G C 0.767 175.755 174.900 0.146 0.000 1.481 251 G CA 0.668 45.885 45.100 0.195 0.000 1.071 251 G HN 0.969 nan 8.290 nan 0.000 0.572 252 H N -0.289 118.719 119.070 -0.102 0.000 2.299 252 H HA -0.065 4.488 4.556 -0.005 0.000 0.302 252 H C 1.245 176.593 175.328 0.032 0.000 1.078 252 H CA 1.609 57.542 56.048 -0.193 0.000 1.323 252 H CB -0.310 29.136 29.762 -0.528 0.000 1.381 252 H HN 0.451 nan 8.280 nan 0.000 0.498 253 W N 2.779 124.041 121.300 -0.063 0.000 1.836 253 W HA 0.285 4.942 4.660 -0.005 0.000 0.449 253 W C 0.988 177.370 176.519 -0.228 0.000 0.787 253 W CA -0.407 56.826 57.345 -0.187 0.000 1.729 253 W CB -1.700 27.713 29.460 -0.079 0.000 1.802 253 W HN 0.173 nan 8.180 nan 0.000 0.257 254 T N -1.343 113.183 114.554 -0.046 0.000 2.833 254 T HA -0.340 4.007 4.350 -0.005 0.000 0.269 254 T C 1.753 176.201 174.700 -0.421 0.000 1.054 254 T CA 1.760 63.774 62.100 -0.143 0.000 1.135 254 T CB -0.181 68.733 68.868 0.078 0.000 0.869 254 T HN 0.482 nan 8.240 nan 0.000 0.466 255 Q N 0.827 120.217 119.800 -0.684 0.000 2.364 255 Q HA -0.059 4.278 4.340 -0.005 0.000 0.207 255 Q C 1.918 177.623 176.000 -0.491 0.000 0.970 255 Q CA 0.982 56.255 55.803 -0.884 0.000 0.888 255 Q CB -0.359 27.850 28.738 -0.882 0.000 0.951 255 Q HN 0.530 nan 8.270 nan 0.000 0.469 256 I N 0.666 120.927 120.570 -0.515 0.000 2.729 256 I HA 0.023 4.190 4.170 -0.005 0.000 0.256 256 I C 1.949 177.730 176.117 -0.560 0.000 1.115 256 I CA 0.640 61.557 61.300 -0.638 0.000 1.446 256 I CB -0.605 36.703 38.000 -1.153 0.000 1.176 256 I HN 0.198 nan 8.210 nan 0.000 0.446 257 E N 0.550 120.455 120.200 -0.491 0.000 2.299 257 E HA -0.040 4.307 4.350 -0.005 0.000 0.193 257 E C 0.547 176.996 176.600 -0.252 0.000 0.998 257 E CA 0.495 56.724 56.400 -0.284 0.000 0.851 257 E CB 0.345 30.000 29.700 -0.076 0.000 0.795 257 E HN 0.391 nan 8.360 nan 0.000 0.492 258 Q N 0.086 119.683 119.800 -0.339 0.000 2.215 258 Q HA 0.163 4.500 4.340 -0.005 0.000 0.337 258 Q C 0.655 176.480 176.000 -0.291 0.000 0.887 258 Q CA 0.010 55.557 55.803 -0.427 0.000 1.134 258 Q CB 1.115 29.283 28.738 -0.949 0.000 1.303 258 Q HN 0.082 nan 8.270 nan 0.000 0.421 259 T N 1.186 115.620 114.554 -0.201 0.000 2.565 259 T HA -0.208 4.139 4.350 -0.005 0.000 0.265 259 T C 1.164 175.877 174.700 0.021 0.000 1.082 259 T CA 2.103 64.151 62.100 -0.087 0.000 1.173 259 T CB 0.013 68.817 68.868 -0.106 0.000 0.864 259 T HN 0.346 nan 8.240 nan 0.000 0.425 260 D N 0.553 120.943 120.400 -0.016 0.000 2.117 260 D HA -0.051 4.586 4.640 -0.005 0.000 0.197 260 D C 2.418 178.734 176.300 0.026 0.000 0.987 260 D CA 0.973 54.982 54.000 0.016 0.000 0.829 260 D CB -0.310 40.489 40.800 -0.001 0.000 0.961 260 D HN 0.359 nan 8.370 nan 0.000 0.460 261 R N -0.443 120.056 120.500 -0.003 0.000 2.075 261 R HA -0.089 4.248 4.340 -0.005 0.000 0.232 261 R C 2.295 178.664 176.300 0.115 0.000 1.126 261 R CA 0.732 56.859 56.100 0.046 0.000 0.963 261 R CB -0.446 29.876 30.300 0.037 0.000 0.858 261 R HN 0.171 nan 8.270 nan 0.000 0.435 262 F N 2.327 122.255 119.950 -0.037 0.000 2.075 262 F HA -0.213 4.311 4.527 -0.005 0.000 0.297 262 F C 1.850 177.651 175.800 0.002 0.000 1.113 262 F CA 1.585 59.611 58.000 0.043 0.000 1.218 262 F CB -0.246 38.754 39.000 -0.000 0.000 0.984 262 F HN -0.055 nan 8.300 nan 0.000 0.472 263 N N 0.629 119.418 118.700 0.149 0.000 2.104 263 N HA -0.164 4.574 4.740 -0.005 0.000 0.190 263 N C 1.952 177.419 175.510 -0.071 0.000 1.024 263 N CA 1.439 54.517 53.050 0.047 0.000 0.853 263 N CB -0.470 38.104 38.487 0.145 0.000 1.008 263 N HN 0.385 nan 8.380 nan 0.000 0.424 264 R N 0.466 120.934 120.500 -0.053 0.000 2.066 264 R HA 0.027 4.364 4.340 -0.005 0.000 0.232 264 R C 2.329 178.531 176.300 -0.163 0.000 1.131 264 R CA 0.647 56.698 56.100 -0.082 0.000 0.955 264 R CB -0.544 29.728 30.300 -0.046 0.000 0.851 264 R HN 0.228 nan 8.270 nan 0.000 0.432 265 L N 0.382 121.474 121.223 -0.217 0.000 2.012 265 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 265 L C 2.466 179.112 176.870 -0.373 0.000 1.073 265 L CA 1.207 55.865 54.840 -0.304 0.000 0.748 265 L CB -0.403 41.417 42.059 -0.397 0.000 0.891 265 L HN 0.037 nan 8.230 nan 0.000 0.431 266 V N -0.929 118.674 119.914 -0.518 0.000 2.261 266 V HA -0.254 3.863 4.120 -0.005 0.000 0.246 266 V C 2.382 178.126 176.094 -0.582 0.000 1.047 266 V CA 1.564 63.461 62.300 -0.672 0.000 1.015 266 V CB -0.273 31.093 31.823 -0.762 0.000 0.642 266 V HN 0.192 nan 8.190 nan 0.000 0.446 267 V N -0.100 119.639 119.914 -0.293 0.000 2.287 267 V HA -0.293 3.824 4.120 -0.005 0.000 0.248 267 V C 2.415 178.428 176.094 -0.135 0.000 1.053 267 V CA 2.230 64.460 62.300 -0.116 0.000 1.027 267 V CB -0.681 31.084 31.823 -0.096 0.000 0.646 267 V HN 0.614 nan 8.190 nan 0.000 0.447 268 E N -0.756 119.341 120.200 -0.171 0.000 2.106 268 E HA -0.208 4.139 4.350 -0.005 0.000 0.192 268 E C 2.017 178.571 176.600 -0.076 0.000 0.984 268 E CA 1.323 57.649 56.400 -0.124 0.000 0.806 268 E CB -0.211 29.421 29.700 -0.113 0.000 0.750 268 E HN 0.616 nan 8.360 nan 0.000 0.458 269 F N 0.697 120.457 119.950 -0.317 0.000 2.134 269 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 269 F C 1.647 177.315 175.800 -0.219 0.000 1.097 269 F CA 1.276 59.080 58.000 -0.326 0.000 1.264 269 F CB -0.184 38.506 39.000 -0.517 0.000 1.001 269 F HN -0.068 nan 8.300 nan 0.000 0.479 270 F N 0.806 120.505 119.950 -0.418 0.000 2.259 270 F HA -0.051 4.473 4.527 -0.005 0.000 0.298 270 F C 2.260 177.945 175.800 -0.192 0.000 1.088 270 F CA 1.069 58.702 58.000 -0.612 0.000 1.358 270 F CB -1.776 36.755 39.000 -0.781 0.000 1.040 270 F HN 0.078 nan 8.300 nan 0.000 0.505 271 N N 0.205 118.989 118.700 0.139 0.000 2.205 271 N HA -0.190 4.548 4.740 -0.005 0.000 0.186 271 N C 1.573 177.098 175.510 0.024 0.000 1.015 271 N CA 1.002 54.116 53.050 0.107 0.000 0.862 271 N CB -0.195 38.283 38.487 -0.016 0.000 0.986 271 N HN 0.417 nan 8.380 nan 0.000 0.429 272 E N 0.825 121.001 120.200 -0.041 0.000 2.160 272 E HA -0.155 4.192 4.350 -0.005 0.000 0.195 272 E C 1.779 178.358 176.600 -0.035 0.000 0.991 272 E CA 0.835 57.206 56.400 -0.048 0.000 0.810 272 E CB -0.068 29.585 29.700 -0.077 0.000 0.742 272 E HN 0.388 nan 8.360 nan 0.000 0.466 273 A N 1.191 123.986 122.820 -0.041 0.000 2.248 273 A HA -0.116 4.201 4.320 -0.005 0.000 0.210 273 A C 0.229 177.840 177.584 0.045 0.000 1.174 273 A CA 0.226 52.268 52.037 0.008 0.000 0.750 273 A CB -0.393 18.642 19.000 0.059 0.000 0.780 273 A HN 0.241 nan 8.150 nan 0.000 0.478 274 N N 0.000 118.726 118.700 0.044 0.000 1.763 274 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 274 N CA 0.000 53.073 53.050 0.038 0.000 0.885 274 N CB 0.000 38.499 38.487 0.020 0.000 1.341 274 N HN 0.000 nan 8.380 nan 0.000 0.667