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 2hla_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DRNTRNVKAQ SQTDRVDLGT LRGYYNQSEA GSHTIQMMYG DATA SEQUENCE cDVGSDGRFL RGYRQDAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQWRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.833 174.900 -0.112 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 2 S N -0.318 115.293 115.700 -0.148 0.000 2.790 2 S HA 0.780 5.250 4.470 0.000 0.000 0.292 2 S C -1.213 173.237 174.600 -0.250 0.000 1.197 2 S CA -1.106 57.008 58.200 -0.143 0.000 0.851 2 S CB 1.783 64.959 63.200 -0.039 0.000 1.217 2 S HN 0.819 nan 8.310 nan 0.000 0.526 3 H N -0.153 118.951 119.070 0.055 0.000 2.670 3 H HA 0.797 5.353 4.556 0.000 0.000 0.361 3 H C -0.840 174.561 175.328 0.121 0.000 1.169 3 H CA -0.626 55.474 56.048 0.087 0.000 1.198 3 H CB 2.060 31.873 29.762 0.085 0.000 1.700 3 H HN 0.649 nan 8.280 nan 0.000 0.542 4 S N 1.429 117.313 115.700 0.306 0.000 2.548 4 S HA 0.438 4.908 4.470 0.000 0.000 0.286 4 S C -0.508 174.284 174.600 0.320 0.000 1.098 4 S CA -0.752 57.622 58.200 0.290 0.000 0.930 4 S CB 2.403 65.775 63.200 0.287 0.000 1.070 4 S HN 0.492 nan 8.310 nan 0.000 0.480 5 M N 2.588 122.381 119.600 0.322 0.000 2.321 5 M HA 0.660 5.140 4.480 0.000 0.000 0.315 5 M C -1.280 175.217 176.300 0.329 0.000 1.052 5 M CA -0.458 55.059 55.300 0.361 0.000 0.936 5 M CB 1.395 34.236 32.600 0.401 0.000 1.639 5 M HN 0.662 nan 8.290 nan 0.000 0.433 6 R N 2.467 123.119 120.500 0.255 0.000 2.584 6 R HA 0.544 4.884 4.340 0.000 0.000 0.276 6 R C -2.298 173.872 176.300 -0.217 0.000 1.046 6 R CA -0.351 55.802 56.100 0.089 0.000 0.906 6 R CB 1.871 32.299 30.300 0.213 0.000 1.215 6 R HN 0.654 nan 8.270 nan 0.000 0.449 7 Y N 2.390 122.405 120.300 -0.475 0.000 2.446 7 Y HA 0.568 5.118 4.550 0.000 0.000 0.345 7 Y C -0.829 174.580 175.900 -0.819 0.000 0.984 7 Y CA -0.502 57.284 58.100 -0.522 0.000 1.058 7 Y CB 1.670 39.532 38.460 -0.997 0.000 1.220 7 Y HN 0.417 nan 8.280 nan 0.000 0.455 8 F N 2.755 122.731 119.950 0.044 0.000 2.518 8 F HA 0.537 5.064 4.527 0.000 0.000 0.323 8 F C -1.023 174.922 175.800 0.241 0.000 1.129 8 F CA -1.177 56.867 58.000 0.073 0.000 0.920 8 F CB 1.288 40.350 39.000 0.103 0.000 1.160 8 F HN 0.333 nan 8.300 nan 0.000 0.440 9 Y N 0.991 121.399 120.300 0.181 0.000 2.457 9 Y HA 0.582 5.132 4.550 0.000 0.000 0.343 9 Y C -0.287 175.638 175.900 0.041 0.000 0.994 9 Y CA -1.173 56.952 58.100 0.042 0.000 1.031 9 Y CB 2.918 41.478 38.460 0.168 0.000 1.246 9 Y HN 0.380 nan 8.280 nan 0.000 0.449 10 T N 1.529 116.118 114.554 0.057 0.000 2.861 10 T HA 0.368 4.718 4.350 0.000 0.000 0.287 10 T C -0.932 173.819 174.700 0.084 0.000 1.003 10 T CA -0.801 61.349 62.100 0.083 0.000 0.977 10 T CB 1.860 70.756 68.868 0.047 0.000 0.996 10 T HN 0.443 nan 8.240 nan 0.000 0.448 11 S N 1.690 117.490 115.700 0.168 0.000 2.561 11 S HA 0.703 5.173 4.470 0.000 0.000 0.303 11 S C -0.861 173.815 174.600 0.126 0.000 1.110 11 S CA -0.533 57.800 58.200 0.221 0.000 1.034 11 S CB 0.773 64.140 63.200 0.279 0.000 1.010 11 S HN 0.501 nan 8.310 nan 0.000 0.482 12 V N 4.289 124.262 119.914 0.099 0.000 2.495 12 V HA 0.554 4.674 4.120 0.000 0.000 0.298 12 V C 0.032 176.162 176.094 0.059 0.000 1.031 12 V CA -0.865 61.467 62.300 0.053 0.000 0.871 12 V CB 2.052 33.892 31.823 0.028 0.000 0.988 12 V HN 0.957 nan 8.190 nan 0.000 0.432 13 S N 4.830 120.561 115.700 0.052 0.000 2.562 13 S HA 0.567 5.037 4.470 0.000 0.000 0.275 13 S C -0.168 174.451 174.600 0.033 0.000 1.281 13 S CA -0.875 57.359 58.200 0.057 0.000 1.045 13 S CB 0.845 64.095 63.200 0.083 0.000 0.962 13 S HN 0.668 nan 8.310 nan 0.000 0.503 14 R N 2.407 122.926 120.500 0.033 0.000 2.346 14 R HA 0.268 4.608 4.340 0.000 0.000 0.309 14 R C -1.729 174.582 176.300 0.019 0.000 1.119 14 R CA -1.849 54.263 56.100 0.019 0.000 1.112 14 R CB 0.607 30.920 30.300 0.020 0.000 1.132 14 R HN 0.610 nan 8.270 nan 0.000 0.538 15 P HA -0.158 nan 4.420 nan 0.000 0.221 15 P C 1.216 178.523 177.300 0.012 0.000 1.145 15 P CA 1.093 64.204 63.100 0.018 0.000 0.795 15 P CB 0.383 32.092 31.700 0.015 0.000 0.775 16 G N 0.365 109.169 108.800 0.007 0.000 2.433 16 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 16 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 16 G C 0.903 175.807 174.900 0.007 0.000 1.186 16 G CA 0.347 45.450 45.100 0.005 0.000 0.779 16 G HN 0.463 nan 8.290 nan 0.000 0.543 17 R N -1.967 118.538 120.500 0.008 0.000 2.979 17 R HA 0.483 4.823 4.340 0.000 0.000 0.245 17 R C -0.421 175.886 176.300 0.011 0.000 1.104 17 R CA 0.225 56.330 56.100 0.008 0.000 1.056 17 R CB 0.209 30.513 30.300 0.006 0.000 1.265 17 R HN 1.310 nan 8.270 nan 0.000 0.470 18 G N 2.258 111.066 108.800 0.013 0.000 2.434 18 G HA2 -0.096 3.864 3.960 0.000 0.000 0.671 18 G HA3 -0.096 3.864 3.960 0.000 0.000 0.671 18 G C -1.255 173.657 174.900 0.021 0.000 1.280 18 G CA -0.605 44.504 45.100 0.015 0.000 0.975 18 G HN 0.643 nan 8.290 nan 0.000 0.510 19 E N 1.299 121.514 120.200 0.025 0.000 2.314 19 E HA 0.464 4.814 4.350 0.000 0.000 0.262 19 E C -1.894 174.733 176.600 0.045 0.000 1.093 19 E CA -1.334 55.085 56.400 0.031 0.000 0.908 19 E CB 1.318 31.037 29.700 0.031 0.000 1.091 19 E HN 0.427 nan 8.360 nan 0.000 0.425 20 P HA 0.059 nan 4.420 nan 0.000 0.274 20 P C -0.771 176.593 177.300 0.106 0.000 1.256 20 P CA -0.217 62.928 63.100 0.075 0.000 0.795 20 P CB 0.739 32.488 31.700 0.082 0.000 1.038 21 R N 0.904 121.471 120.500 0.111 0.000 2.308 21 R HA 0.379 4.719 4.340 0.000 0.000 0.305 21 R C -0.969 175.465 176.300 0.223 0.000 1.053 21 R CA -0.478 55.701 56.100 0.133 0.000 0.957 21 R CB 0.023 30.368 30.300 0.074 0.000 1.022 21 R HN 0.388 nan 8.270 nan 0.000 0.461 22 F N 6.357 126.361 119.950 0.089 0.000 2.467 22 F HA 0.476 5.003 4.527 0.000 0.000 0.336 22 F C -0.914 174.985 175.800 0.164 0.000 1.123 22 F CA -1.022 57.043 58.000 0.109 0.000 0.964 22 F CB 0.991 40.052 39.000 0.102 0.000 1.136 22 F HN 0.262 nan 8.300 nan 0.000 0.447 23 I N 5.873 126.147 120.570 -0.493 0.000 2.447 23 I HA 0.534 4.704 4.170 0.000 0.000 0.287 23 I C -0.431 175.404 176.117 -0.469 0.000 1.023 23 I CA -0.710 60.424 61.300 -0.277 0.000 1.083 23 I CB 1.049 38.987 38.000 -0.103 0.000 1.245 23 I HN 0.685 nan 8.210 nan 0.000 0.434 24 A N 6.140 128.825 122.820 -0.224 0.000 2.340 24 A HA 0.889 5.209 4.320 0.000 0.000 0.331 24 A C -0.830 176.894 177.584 0.232 0.000 1.140 24 A CA -0.572 51.518 52.037 0.089 0.000 0.801 24 A CB 1.873 20.991 19.000 0.197 0.000 1.234 24 A HN 0.460 nan 8.150 nan 0.000 0.469 25 V N 1.083 121.203 119.914 0.343 0.000 2.711 25 V HA 0.663 4.783 4.120 0.000 0.000 0.304 25 V C 0.312 176.555 176.094 0.248 0.000 1.097 25 V CA 0.017 62.444 62.300 0.212 0.000 0.906 25 V CB 2.145 34.107 31.823 0.232 0.000 1.015 25 V HN 1.367 nan 8.190 nan 0.000 0.427 26 G N 3.074 111.788 108.800 -0.144 0.000 2.495 26 G HA2 0.733 4.693 3.960 0.000 0.000 0.318 26 G HA3 0.733 4.693 3.960 0.000 0.000 0.318 26 G C -1.958 172.751 174.900 -0.318 0.000 1.257 26 G CA -0.461 44.311 45.100 -0.546 0.000 0.962 26 G HN 0.481 nan 8.290 nan 0.000 0.483 27 Y N 0.281 120.638 120.300 0.095 0.000 2.442 27 Y HA 0.469 5.019 4.550 0.000 0.000 0.344 27 Y C -0.295 175.888 175.900 0.473 0.000 0.976 27 Y CA -0.805 57.519 58.100 0.372 0.000 1.040 27 Y CB 3.060 41.711 38.460 0.319 0.000 1.228 27 Y HN 0.354 nan 8.280 nan 0.000 0.451 28 V N 4.964 125.243 119.914 0.608 0.000 2.304 28 V HA 0.259 4.379 4.120 0.000 0.000 0.278 28 V C -0.302 176.053 176.094 0.434 0.000 1.018 28 V CA -0.513 62.041 62.300 0.424 0.000 0.814 28 V CB 0.339 32.314 31.823 0.253 0.000 1.021 28 V HN 1.000 nan 8.190 nan 0.000 0.440 29 D N 3.212 123.855 120.400 0.406 0.000 3.798 29 D HA -0.226 4.414 4.640 0.000 0.000 0.150 29 D C 0.631 177.170 176.300 0.397 0.000 0.953 29 D CA 1.604 55.817 54.000 0.354 0.000 1.089 29 D CB -0.327 40.693 40.800 0.367 0.000 0.535 29 D HN 0.599 nan 8.370 nan 0.000 0.563 30 D N 0.782 121.429 120.400 0.412 0.000 2.336 30 D HA 0.120 4.760 4.640 0.000 0.000 0.228 30 D C -0.256 176.460 176.300 0.693 0.000 1.120 30 D CA 0.593 54.889 54.000 0.494 0.000 0.839 30 D CB 0.011 41.016 40.800 0.342 0.000 0.932 30 D HN 0.071 nan 8.370 nan 0.000 0.509 31 T N 0.829 115.761 114.554 0.629 0.000 2.809 31 T HA 0.157 4.507 4.350 0.000 0.000 0.296 31 T C 0.048 174.897 174.700 0.249 0.000 1.015 31 T CA -0.587 61.781 62.100 0.447 0.000 0.954 31 T CB 2.256 71.388 68.868 0.439 0.000 0.950 31 T HN -0.030 nan 8.240 nan 0.000 0.450 32 Q N 2.654 122.382 119.800 -0.120 0.000 2.337 32 Q HA 0.232 4.572 4.340 0.000 0.000 0.270 32 Q C -0.100 175.843 176.000 -0.095 0.000 1.002 32 Q CA 0.039 55.527 55.803 -0.525 0.000 0.888 32 Q CB 0.307 28.691 28.738 -0.589 0.000 1.222 32 Q HN 0.849 nan 8.270 nan 0.000 0.400 33 F N 2.529 122.339 119.950 -0.234 0.000 2.789 33 F HA 0.326 4.853 4.527 0.000 0.000 0.320 33 F C -0.570 175.114 175.800 -0.194 0.000 1.079 33 F CA -0.438 57.402 58.000 -0.267 0.000 1.205 33 F CB 0.515 39.292 39.000 -0.372 0.000 1.046 33 F HN 0.194 nan 8.300 nan 0.000 0.586 34 V N 0.426 119.996 119.914 -0.573 0.000 3.147 34 V HA 0.888 5.008 4.120 0.000 0.000 0.306 34 V C -1.247 174.747 176.094 -0.167 0.000 1.209 34 V CA -1.278 60.840 62.300 -0.303 0.000 1.023 34 V CB 1.957 33.599 31.823 -0.300 0.000 1.059 34 V HN 0.485 nan 8.190 nan 0.000 0.435 35 R N 1.645 122.135 120.500 -0.017 0.000 2.668 35 R HA 0.844 5.184 4.340 0.000 0.000 0.272 35 R C -1.796 174.581 176.300 0.129 0.000 1.019 35 R CA -0.567 55.555 56.100 0.037 0.000 0.894 35 R CB 1.714 32.003 30.300 -0.019 0.000 1.228 35 R HN 0.913 nan 8.270 nan 0.000 0.460 36 F N 1.298 121.264 119.950 0.028 0.000 2.556 36 F HA 0.582 5.109 4.527 0.000 0.000 0.314 36 F C -1.565 174.238 175.800 0.007 0.000 1.106 36 F CA -0.513 57.513 58.000 0.043 0.000 0.911 36 F CB 2.315 41.372 39.000 0.095 0.000 1.190 36 F HN 0.812 nan 8.300 nan 0.000 0.448 37 D N 2.266 122.408 120.400 -0.429 0.000 2.964 37 D HA 0.232 4.872 4.640 0.000 0.000 0.234 37 D C -0.081 175.968 176.300 -0.419 0.000 1.223 37 D CA -0.276 53.589 54.000 -0.225 0.000 0.889 37 D CB 2.087 42.792 40.800 -0.158 0.000 1.609 37 D HN 0.403 nan 8.370 nan 0.000 0.523 38 S N 2.091 117.750 115.700 -0.068 0.000 2.489 38 S HA -0.049 4.421 4.470 0.000 0.000 0.228 38 S C 0.882 175.447 174.600 -0.057 0.000 0.995 38 S CA 0.358 58.548 58.200 -0.017 0.000 0.934 38 S CB 0.063 63.423 63.200 0.266 0.000 0.771 38 S HN 0.454 nan 8.310 nan 0.000 0.522 39 D N 2.338 122.702 120.400 -0.060 0.000 2.323 39 D HA 0.290 4.930 4.640 0.000 0.000 0.209 39 D C 0.765 177.016 176.300 -0.082 0.000 0.973 39 D CA 0.485 54.456 54.000 -0.048 0.000 0.874 39 D CB -0.199 40.583 40.800 -0.030 0.000 0.930 39 D HN 0.559 nan 8.370 nan 0.000 0.521 40 A N 0.705 123.442 122.820 -0.139 0.000 2.491 40 A HA 0.399 4.719 4.320 0.000 0.000 0.261 40 A C 1.698 179.199 177.584 -0.137 0.000 1.101 40 A CA 0.405 52.353 52.037 -0.148 0.000 0.772 40 A CB 0.437 19.312 19.000 -0.208 0.000 1.043 40 A HN 0.140 nan 8.150 nan 0.000 0.501 41 A N 2.978 125.742 122.820 -0.093 0.000 1.954 41 A HA -0.245 4.075 4.320 0.000 0.000 0.222 41 A C 2.443 179.983 177.584 -0.073 0.000 1.199 41 A CA 2.826 54.821 52.037 -0.070 0.000 0.657 41 A CB -1.186 17.780 19.000 -0.056 0.000 0.823 41 A HN 1.757 nan 8.150 nan 0.000 0.463 42 S N -2.160 113.485 115.700 -0.093 0.000 2.447 42 S HA -0.115 4.355 4.470 0.000 0.000 0.233 42 S C 0.806 175.371 174.600 -0.058 0.000 1.006 42 S CA 1.116 59.271 58.200 -0.076 0.000 0.957 42 S CB -0.246 62.901 63.200 -0.089 0.000 0.773 42 S HN 0.588 nan 8.310 nan 0.000 0.507 43 Q N -0.273 119.467 119.800 -0.100 0.000 2.457 43 Q HA -0.155 4.185 4.340 0.000 0.000 0.283 43 Q C -0.251 175.836 176.000 0.146 0.000 1.234 43 Q CA 1.087 56.885 55.803 -0.008 0.000 0.877 43 Q CB -1.419 27.352 28.738 0.055 0.000 1.250 43 Q HN 0.686 nan 8.270 nan 0.000 0.481 44 R N 0.071 120.594 120.500 0.038 0.000 2.673 44 R HA 0.550 4.890 4.340 0.000 0.000 0.281 44 R C -0.576 175.846 176.300 0.203 0.000 0.991 44 R CA -0.876 55.310 56.100 0.144 0.000 0.896 44 R CB 0.895 31.208 30.300 0.022 0.000 1.201 44 R HN 0.155 nan 8.270 nan 0.000 0.457 45 M N 2.799 122.629 119.600 0.384 0.000 2.364 45 M HA 0.166 4.646 4.480 0.000 0.000 0.342 45 M C -0.823 175.598 176.300 0.203 0.000 1.601 45 M CA 0.891 56.432 55.300 0.402 0.000 1.156 45 M CB 0.086 32.959 32.600 0.456 0.000 1.912 45 M HN 0.475 nan 8.290 nan 0.000 0.460 46 E N 7.116 127.353 120.200 0.061 0.000 2.242 46 E HA 0.445 4.795 4.350 0.000 0.000 0.275 46 E C -2.389 174.160 176.600 -0.085 0.000 1.002 46 E CA -1.997 54.321 56.400 -0.137 0.000 0.841 46 E CB 0.648 30.270 29.700 -0.130 0.000 1.109 46 E HN 0.486 nan 8.360 nan 0.000 0.394 47 P HA 0.111 nan 4.420 nan 0.000 0.276 47 P C -0.292 176.965 177.300 -0.072 0.000 1.230 47 P CA -0.264 62.831 63.100 -0.009 0.000 0.776 47 P CB 0.944 32.589 31.700 -0.092 0.000 0.888 48 R N 1.338 121.796 120.500 -0.070 0.000 2.543 48 R HA 0.500 4.840 4.340 0.000 0.000 0.323 48 R C 0.003 176.227 176.300 -0.127 0.000 1.002 48 R CA -0.342 55.696 56.100 -0.104 0.000 1.106 48 R CB 0.515 30.743 30.300 -0.121 0.000 1.280 48 R HN 0.573 nan 8.270 nan 0.000 0.549 49 A N 0.982 123.673 122.820 -0.215 0.000 2.455 49 A HA 0.538 4.858 4.320 0.000 0.000 0.300 49 A C -2.073 175.279 177.584 -0.386 0.000 1.040 49 A CA -1.204 50.632 52.037 -0.336 0.000 0.697 49 A CB 1.855 20.459 19.000 -0.661 0.000 1.265 49 A HN -0.161 nan 8.150 nan 0.000 0.407 50 P HA -0.213 nan 4.420 nan 0.000 0.217 50 P C 1.424 178.723 177.300 -0.003 0.000 1.158 50 P CA 2.141 65.224 63.100 -0.029 0.000 0.887 50 P CB -0.269 31.483 31.700 0.086 0.000 0.792 51 W N -0.210 121.110 121.300 0.033 0.000 2.465 51 W HA 0.018 4.678 4.660 0.000 0.000 0.268 51 W C 1.587 178.130 176.519 0.039 0.000 1.242 51 W CA -0.028 57.334 57.345 0.028 0.000 1.248 51 W CB -1.607 27.854 29.460 0.002 0.000 1.118 51 W HN -0.117 nan 8.180 nan 0.000 0.587 52 I N 1.573 121.868 120.570 -0.459 0.000 3.251 52 I HA -0.055 4.115 4.170 0.000 0.000 0.277 52 I C 2.347 178.517 176.117 0.088 0.000 1.268 52 I CA 1.062 62.203 61.300 -0.264 0.000 1.449 52 I CB -0.375 37.358 38.000 -0.445 0.000 1.083 52 I HN -0.139 nan 8.210 nan 0.000 0.464 53 E N 0.547 120.801 120.200 0.089 0.000 2.077 53 E HA -0.311 4.039 4.350 0.000 0.000 0.193 53 E C 2.072 178.796 176.600 0.206 0.000 0.989 53 E CA 1.551 58.052 56.400 0.168 0.000 0.800 53 E CB -0.152 29.582 29.700 0.057 0.000 0.746 53 E HN 0.718 nan 8.360 nan 0.000 0.452 54 Q N 0.811 120.698 119.800 0.145 0.000 2.376 54 Q HA -0.159 4.181 4.340 0.000 0.000 0.211 54 Q C -0.199 175.886 176.000 0.140 0.000 0.986 54 Q CA 0.830 56.713 55.803 0.135 0.000 0.886 54 Q CB -0.224 28.586 28.738 0.121 0.000 0.927 54 Q HN 0.086 nan 8.270 nan 0.000 0.457 55 E N 1.700 121.973 120.200 0.121 0.000 2.360 55 E HA 0.227 4.577 4.350 0.000 0.000 0.269 55 E C 0.272 177.024 176.600 0.253 0.000 1.022 55 E CA 0.463 56.878 56.400 0.024 0.000 0.887 55 E CB 0.777 30.131 29.700 -0.576 0.000 0.990 55 E HN 0.361 nan 8.360 nan 0.000 0.426 56 G N 3.017 111.940 108.800 0.205 0.000 2.599 56 G HA2 0.137 4.097 3.960 0.000 0.000 0.264 56 G HA3 0.137 4.097 3.960 0.000 0.000 0.264 56 G C -1.276 173.859 174.900 0.391 0.000 1.200 56 G CA -0.994 44.269 45.100 0.272 0.000 0.896 56 G HN 0.311 nan 8.290 nan 0.000 0.536 57 P HA -0.180 nan 4.420 nan 0.000 0.219 57 P C 1.180 178.658 177.300 0.297 0.000 1.144 57 P CA 1.251 64.580 63.100 0.382 0.000 0.806 57 P CB 0.308 32.145 31.700 0.228 0.000 0.771 58 E N -1.131 119.200 120.200 0.219 0.000 2.077 58 E HA -0.212 4.138 4.350 0.000 0.000 0.193 58 E C 2.068 178.746 176.600 0.130 0.000 0.989 58 E CA 0.703 57.197 56.400 0.157 0.000 0.800 58 E CB -0.472 29.313 29.700 0.143 0.000 0.746 58 E HN 0.142 nan 8.360 nan 0.000 0.452 59 Y N 0.150 120.429 120.300 -0.036 0.000 2.014 59 Y HA -0.298 4.252 4.550 0.000 0.000 0.272 59 Y C 1.782 177.535 175.900 -0.245 0.000 1.164 59 Y CA 2.403 60.353 58.100 -0.250 0.000 1.114 59 Y CB -0.851 37.278 38.460 -0.553 0.000 0.961 59 Y HN 0.138 nan 8.280 nan 0.000 0.489 60 W N 0.661 122.086 121.300 0.208 0.000 2.392 60 W HA -0.175 4.485 4.660 0.000 0.000 0.279 60 W C 2.219 178.740 176.519 0.005 0.000 1.225 60 W CA 0.955 58.351 57.345 0.086 0.000 1.233 60 W CB -0.197 29.367 29.460 0.173 0.000 1.122 60 W HN 0.147 nan 8.180 nan 0.000 0.561 61 D N -0.351 120.155 120.400 0.175 0.000 2.183 61 D HA -0.062 4.578 4.640 0.000 0.000 0.205 61 D C 2.239 178.538 176.300 -0.002 0.000 0.962 61 D CA 0.796 54.850 54.000 0.090 0.000 0.849 61 D CB 0.000 40.851 40.800 0.084 0.000 0.978 61 D HN 0.139 nan 8.370 nan 0.000 0.488 62 R N 0.943 121.405 120.500 -0.064 0.000 2.090 62 R HA 0.015 4.355 4.340 0.000 0.000 0.228 62 R C 1.835 178.021 176.300 -0.190 0.000 1.110 62 R CA 0.402 56.430 56.100 -0.120 0.000 0.973 62 R CB -0.421 29.799 30.300 -0.132 0.000 0.869 62 R HN 0.285 nan 8.270 nan 0.000 0.440 63 N N 0.173 118.706 118.700 -0.278 0.000 2.092 63 N HA -0.089 4.651 4.740 0.000 0.000 0.189 63 N C 1.623 177.052 175.510 -0.134 0.000 1.040 63 N CA 1.735 54.610 53.050 -0.291 0.000 0.845 63 N CB -0.228 37.968 38.487 -0.485 0.000 1.017 63 N HN 0.122 nan 8.380 nan 0.000 0.426 64 T N 1.737 116.283 114.554 -0.012 0.000 2.699 64 T HA -0.130 4.220 4.350 0.000 0.000 0.268 64 T C 1.934 176.573 174.700 -0.103 0.000 1.036 64 T CA 1.091 63.201 62.100 0.017 0.000 1.147 64 T CB -0.149 68.802 68.868 0.139 0.000 0.862 64 T HN 0.272 nan 8.240 nan 0.000 0.446 65 R N 0.767 121.212 120.500 -0.093 0.000 2.120 65 R HA -0.019 4.321 4.340 0.000 0.000 0.234 65 R C 2.240 178.435 176.300 -0.176 0.000 1.123 65 R CA 1.450 57.479 56.100 -0.119 0.000 0.975 65 R CB -0.269 29.973 30.300 -0.096 0.000 0.866 65 R HN 0.597 nan 8.270 nan 0.000 0.446 66 N N -0.248 118.334 118.700 -0.196 0.000 2.220 66 N HA -0.104 4.636 4.740 0.000 0.000 0.182 66 N C 1.890 177.237 175.510 -0.271 0.000 1.023 66 N CA 0.992 53.914 53.050 -0.214 0.000 0.856 66 N CB 0.057 38.419 38.487 -0.210 0.000 0.997 66 N HN 0.037 nan 8.380 nan 0.000 0.429 67 V N -0.009 119.712 119.914 -0.321 0.000 2.594 67 V HA -0.139 3.982 4.120 0.000 0.000 0.253 67 V C 1.714 177.388 176.094 -0.700 0.000 1.069 67 V CA 1.479 63.496 62.300 -0.471 0.000 1.082 67 V CB -0.578 30.966 31.823 -0.465 0.000 0.680 67 V HN 0.172 nan 8.190 nan 0.000 0.469 68 K N 1.137 121.183 120.400 -0.589 0.000 2.097 68 K HA 0.134 4.454 4.320 0.000 0.000 0.205 68 K C 2.400 178.775 176.600 -0.374 0.000 1.050 68 K CA 1.362 57.367 56.287 -0.470 0.000 0.938 68 K CB -0.418 31.925 32.500 -0.261 0.000 0.718 68 K HN 0.588 nan 8.250 nan 0.000 0.442 69 A N 1.061 123.698 122.820 -0.304 0.000 1.968 69 A HA -0.185 4.135 4.320 0.000 0.000 0.217 69 A C 2.126 179.543 177.584 -0.278 0.000 1.169 69 A CA 1.217 53.113 52.037 -0.235 0.000 0.638 69 A CB -0.318 18.576 19.000 -0.177 0.000 0.812 69 A HN 0.179 nan 8.150 nan 0.000 0.446 70 Q N 1.190 120.769 119.800 -0.368 0.000 2.050 70 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 70 Q C 2.200 177.866 176.000 -0.556 0.000 0.980 70 Q CA 2.709 58.288 55.803 -0.373 0.000 0.840 70 Q CB -0.576 27.930 28.738 -0.388 0.000 0.898 70 Q HN 0.707 nan 8.270 nan 0.000 0.424 71 S N -0.656 114.475 115.700 -0.948 0.000 2.419 71 S HA -0.147 4.323 4.470 0.000 0.000 0.233 71 S C 1.777 176.147 174.600 -0.385 0.000 1.016 71 S CA 0.895 58.534 58.200 -0.935 0.000 0.974 71 S CB -0.257 62.326 63.200 -1.028 0.000 0.786 71 S HN 0.321 nan 8.310 nan 0.000 0.492 72 Q N 1.183 120.802 119.800 -0.301 0.000 2.096 72 Q HA 0.016 4.356 4.340 0.000 0.000 0.197 72 Q C 2.367 178.293 176.000 -0.123 0.000 0.964 72 Q CA 1.687 57.389 55.803 -0.167 0.000 0.838 72 Q CB -1.205 27.443 28.738 -0.149 0.000 0.906 72 Q HN 0.621 nan 8.270 nan 0.000 0.444 73 T N 2.248 116.727 114.554 -0.125 0.000 2.652 73 T HA -0.168 4.182 4.350 0.000 0.000 0.267 73 T C 1.172 175.855 174.700 -0.029 0.000 1.039 73 T CA 1.840 63.907 62.100 -0.055 0.000 1.153 73 T CB -0.419 68.433 68.868 -0.025 0.000 0.863 73 T HN 0.485 nan 8.240 nan 0.000 0.428 74 D N 0.556 120.935 120.400 -0.035 0.000 2.348 74 D HA -0.044 4.596 4.640 0.000 0.000 0.216 74 D C 1.925 178.231 176.300 0.009 0.000 0.970 74 D CA 0.399 54.411 54.000 0.020 0.000 0.889 74 D CB -0.332 40.531 40.800 0.104 0.000 0.912 74 D HN 0.272 nan 8.370 nan 0.000 0.524 75 R N 0.785 121.270 120.500 -0.024 0.000 2.070 75 R HA -0.117 4.223 4.340 0.000 0.000 0.232 75 R C 1.919 178.207 176.300 -0.019 0.000 1.138 75 R CA 1.400 57.492 56.100 -0.013 0.000 0.936 75 R CB -0.471 29.810 30.300 -0.031 0.000 0.839 75 R HN 0.105 nan 8.270 nan 0.000 0.429 76 V N 1.907 121.802 119.914 -0.032 0.000 2.324 76 V HA -0.281 3.839 4.120 0.000 0.000 0.250 76 V C 1.559 177.619 176.094 -0.056 0.000 1.060 76 V CA 2.236 64.513 62.300 -0.038 0.000 1.042 76 V CB -0.500 31.303 31.823 -0.032 0.000 0.650 76 V HN 0.437 nan 8.190 nan 0.000 0.450 77 D N -0.520 119.851 120.400 -0.048 0.000 2.234 77 D HA -0.017 4.623 4.640 0.000 0.000 0.205 77 D C 2.084 178.322 176.300 -0.103 0.000 0.962 77 D CA 0.612 54.557 54.000 -0.092 0.000 0.855 77 D CB -0.154 40.610 40.800 -0.060 0.000 0.951 77 D HN 0.346 nan 8.370 nan 0.000 0.500 78 L N 0.755 121.964 121.223 -0.024 0.000 2.127 78 L HA -0.089 4.251 4.340 0.000 0.000 0.211 78 L C 2.435 179.294 176.870 -0.018 0.000 1.089 78 L CA 1.367 56.226 54.840 0.032 0.000 0.757 78 L CB -0.490 41.613 42.059 0.074 0.000 0.899 78 L HN 0.099 nan 8.230 nan 0.000 0.434 79 G N -1.049 107.720 108.800 -0.052 0.000 2.434 79 G HA2 -0.219 3.741 3.960 0.000 0.000 0.214 79 G HA3 -0.219 3.741 3.960 0.000 0.000 0.214 79 G C 1.523 176.324 174.900 -0.165 0.000 1.202 79 G CA 1.104 46.160 45.100 -0.074 0.000 0.788 79 G HN 0.251 nan 8.290 nan 0.000 0.539 80 T N 1.613 116.020 114.554 -0.244 0.000 2.607 80 T HA -0.163 4.187 4.350 0.000 0.000 0.267 80 T C 2.349 176.613 174.700 -0.728 0.000 1.049 80 T CA 1.386 63.210 62.100 -0.460 0.000 1.162 80 T CB -0.346 68.225 68.868 -0.496 0.000 0.863 80 T HN 0.029 nan 8.240 nan 0.000 0.424 81 L N 0.907 121.752 121.223 -0.629 0.000 2.079 81 L HA -0.006 4.334 4.340 0.000 0.000 0.210 81 L C 2.521 179.245 176.870 -0.244 0.000 1.081 81 L CA 1.511 56.019 54.840 -0.552 0.000 0.752 81 L CB -0.768 40.844 42.059 -0.745 0.000 0.896 81 L HN 0.189 nan 8.230 nan 0.000 0.433 82 R N -0.556 119.839 120.500 -0.175 0.000 2.193 82 R HA -0.121 4.219 4.340 0.000 0.000 0.229 82 R C 2.130 178.420 176.300 -0.017 0.000 1.110 82 R CA 1.139 57.202 56.100 -0.061 0.000 0.988 82 R CB -0.364 29.899 30.300 -0.062 0.000 0.871 82 R HN 0.439 nan 8.270 nan 0.000 0.458 83 G N -0.026 108.723 108.800 -0.085 0.000 2.394 83 G HA2 -0.243 3.717 3.960 0.000 0.000 0.214 83 G HA3 -0.243 3.717 3.960 0.000 0.000 0.214 83 G C 0.863 175.819 174.900 0.093 0.000 1.176 83 G CA 0.366 45.453 45.100 -0.021 0.000 0.786 83 G HN 0.238 nan 8.290 nan 0.000 0.533 84 Y N 0.300 120.535 120.300 -0.110 0.000 2.081 84 Y HA -0.089 4.461 4.550 0.000 0.000 0.280 84 Y C 2.141 177.891 175.900 -0.252 0.000 1.163 84 Y CA 0.266 58.219 58.100 -0.244 0.000 1.135 84 Y CB -1.180 37.044 38.460 -0.394 0.000 0.970 84 Y HN 0.308 nan 8.280 nan 0.000 0.498 85 Y N 0.583 120.927 120.300 0.074 0.000 2.537 85 Y HA 0.126 4.676 4.550 0.000 0.000 0.303 85 Y C 0.477 176.403 175.900 0.042 0.000 1.176 85 Y CA -0.535 57.596 58.100 0.051 0.000 1.273 85 Y CB -0.854 37.638 38.460 0.054 0.000 1.110 85 Y HN 0.104 nan 8.280 nan 0.000 0.518 86 N N 2.336 121.120 118.700 0.139 0.000 2.696 86 N HA -0.249 4.491 4.740 0.000 0.000 0.271 86 N C -0.665 174.905 175.510 0.100 0.000 0.997 86 N CA 0.918 54.024 53.050 0.093 0.000 0.801 86 N CB -0.632 37.896 38.487 0.068 0.000 0.913 86 N HN 0.593 nan 8.380 nan 0.000 0.557 87 Q N -0.422 119.434 119.800 0.095 0.000 2.257 87 Q HA 0.406 4.746 4.340 0.000 0.000 0.262 87 Q C 0.069 176.129 176.000 0.100 0.000 0.997 87 Q CA -0.508 55.358 55.803 0.104 0.000 0.873 87 Q CB 1.588 30.369 28.738 0.073 0.000 1.312 87 Q HN 0.248 nan 8.270 nan 0.000 0.450 88 S N 1.075 116.845 115.700 0.117 0.000 2.562 88 S HA -0.034 4.436 4.470 0.000 0.000 0.281 88 S C 1.025 175.699 174.600 0.123 0.000 1.333 88 S CA -0.404 57.854 58.200 0.097 0.000 1.052 88 S CB 0.493 63.739 63.200 0.077 0.000 0.884 88 S HN 0.691 nan 8.310 nan 0.000 0.506 89 E N 3.760 124.011 120.200 0.085 0.000 2.478 89 E HA -0.042 4.308 4.350 0.000 0.000 0.198 89 E C 1.527 178.174 176.600 0.077 0.000 1.046 89 E CA 0.873 57.324 56.400 0.086 0.000 0.870 89 E CB -0.480 29.252 29.700 0.053 0.000 0.818 89 E HN 0.645 nan 8.360 nan 0.000 0.527 90 A N 1.710 124.567 122.820 0.062 0.000 2.209 90 A HA 0.166 4.486 4.320 0.000 0.000 0.212 90 A C 1.440 179.037 177.584 0.022 0.000 1.158 90 A CA 0.679 52.738 52.037 0.037 0.000 0.742 90 A CB -0.538 18.478 19.000 0.026 0.000 0.790 90 A HN 0.292 nan 8.150 nan 0.000 0.472 91 G N -0.973 107.857 108.800 0.050 0.000 2.507 91 G HA2 0.417 4.377 3.960 0.000 0.000 0.271 91 G HA3 0.417 4.377 3.960 0.000 0.000 0.271 91 G C -0.205 174.620 174.900 -0.126 0.000 1.189 91 G CA 0.062 45.117 45.100 -0.075 0.000 0.859 91 G HN 0.169 nan 8.290 nan 0.000 0.542 92 S N 0.022 115.538 115.700 -0.306 0.000 2.451 92 S HA 0.556 5.026 4.470 0.000 0.000 0.301 92 S C -0.606 173.726 174.600 -0.448 0.000 1.116 92 S CA -0.737 57.329 58.200 -0.223 0.000 1.093 92 S CB 0.224 63.336 63.200 -0.146 0.000 1.017 92 S HN 0.581 nan 8.310 nan 0.000 0.482 93 H N 1.496 120.510 119.070 -0.093 0.000 2.894 93 H HA 0.473 5.029 4.556 0.000 0.000 0.368 93 H C -0.549 174.668 175.328 -0.185 0.000 1.181 93 H CA -0.621 55.301 56.048 -0.211 0.000 1.146 93 H CB 1.960 31.549 29.762 -0.289 0.000 1.839 93 H HN 0.453 nan 8.280 nan 0.000 0.557 94 T N 1.779 116.246 114.554 -0.146 0.000 2.932 94 T HA 0.571 4.921 4.350 0.000 0.000 0.289 94 T C 0.221 174.879 174.700 -0.069 0.000 1.039 94 T CA -0.615 61.441 62.100 -0.073 0.000 1.024 94 T CB 1.232 70.062 68.868 -0.064 0.000 1.090 94 T HN 0.284 nan 8.240 nan 0.000 0.496 95 I N 1.905 122.508 120.570 0.055 0.000 2.582 95 I HA 0.404 4.574 4.170 0.000 0.000 0.292 95 I C -0.594 175.610 176.117 0.146 0.000 1.066 95 I CA -0.809 60.558 61.300 0.112 0.000 1.053 95 I CB 2.302 40.395 38.000 0.154 0.000 1.241 95 I HN 0.429 nan 8.210 nan 0.000 0.421 96 Q N 5.995 125.885 119.800 0.149 0.000 2.356 96 Q HA 0.668 5.008 4.340 0.000 0.000 0.270 96 Q C -1.115 175.003 176.000 0.197 0.000 1.058 96 Q CA -0.618 55.292 55.803 0.178 0.000 0.802 96 Q CB 3.481 32.302 28.738 0.138 0.000 1.303 96 Q HN 0.540 nan 8.270 nan 0.000 0.444 97 M N 3.605 123.344 119.600 0.231 0.000 2.259 97 M HA 0.517 4.997 4.480 0.000 0.000 0.304 97 M C -1.684 174.629 176.300 0.022 0.000 1.019 97 M CA -0.984 54.422 55.300 0.176 0.000 0.922 97 M CB 1.570 34.330 32.600 0.266 0.000 1.600 97 M HN 0.816 nan 8.290 nan 0.000 0.433 98 M N 6.528 126.114 119.600 -0.024 0.000 2.205 98 M HA 0.584 5.064 4.480 0.000 0.000 0.344 98 M C -2.012 174.267 176.300 -0.035 0.000 1.085 98 M CA -0.022 55.133 55.300 -0.240 0.000 1.001 98 M CB 0.914 33.374 32.600 -0.235 0.000 1.626 98 M HN 0.536 nan 8.290 nan 0.000 0.442 99 Y N 1.933 122.181 120.300 -0.086 0.000 2.605 99 Y HA 1.062 5.612 4.550 0.000 0.000 0.343 99 Y C -0.264 175.798 175.900 0.271 0.000 1.036 99 Y CA -0.686 57.495 58.100 0.135 0.000 1.065 99 Y CB 1.240 39.792 38.460 0.154 0.000 1.288 99 Y HN 1.079 nan 8.280 nan 0.000 0.481 100 G N -0.711 108.342 108.800 0.421 0.000 2.315 100 G HA2 0.447 4.407 3.960 0.000 0.000 0.294 100 G HA3 0.447 4.407 3.960 0.000 0.000 0.294 100 G C -1.733 173.015 174.900 -0.254 0.000 1.300 100 G CA -0.477 44.784 45.100 0.268 0.000 0.843 100 G HN 1.585 nan 8.290 nan 0.000 0.527 101 c N -0.929 117.637 118.600 -0.057 0.000 2.898 101 c HA 0.871 5.441 4.570 0.000 0.000 0.304 101 c C -1.407 172.735 174.090 0.088 0.000 1.237 101 c CA -1.258 55.014 56.329 -0.095 0.000 1.529 101 c CB 1.920 44.517 42.510 0.145 0.000 2.021 101 c HN 0.674 nan 8.230 nan 0.000 0.474 102 D N 2.440 122.877 120.400 0.062 0.000 2.392 102 D HA 0.466 5.106 4.640 0.000 0.000 0.228 102 D C 0.322 176.654 176.300 0.054 0.000 1.074 102 D CA 0.076 54.138 54.000 0.104 0.000 0.838 102 D CB 1.941 42.796 40.800 0.090 0.000 1.067 102 D HN 0.788 nan 8.370 nan 0.000 0.511 103 V N -0.016 119.972 119.914 0.123 0.000 2.743 103 V HA 0.843 4.963 4.120 0.000 0.000 0.301 103 V C 0.963 177.108 176.094 0.085 0.000 1.057 103 V CA -0.664 61.705 62.300 0.114 0.000 1.006 103 V CB 1.351 33.257 31.823 0.138 0.000 1.024 103 V HN 0.422 nan 8.190 nan 0.000 0.473 104 G N 1.919 110.750 108.800 0.053 0.000 2.553 104 G HA2 0.350 4.310 3.960 0.000 0.000 0.278 104 G HA3 0.350 4.310 3.960 0.000 0.000 0.278 104 G C 0.822 175.769 174.900 0.079 0.000 1.349 104 G CA 0.064 45.188 45.100 0.039 0.000 1.037 104 G HN 0.954 nan 8.290 nan 0.000 0.508 105 S N 0.150 115.884 115.700 0.056 0.000 2.453 105 S HA -0.071 4.399 4.470 0.000 0.000 0.231 105 S C 1.371 176.008 174.600 0.063 0.000 1.005 105 S CA 1.169 59.416 58.200 0.079 0.000 0.949 105 S CB -0.056 63.169 63.200 0.042 0.000 0.774 105 S HN 0.767 nan 8.310 nan 0.000 0.510 106 D N 0.509 120.934 120.400 0.043 0.000 2.434 106 D HA 0.240 4.880 4.640 0.000 0.000 0.232 106 D C 1.261 177.580 176.300 0.031 0.000 1.166 106 D CA 0.526 54.544 54.000 0.030 0.000 0.830 106 D CB -0.191 40.621 40.800 0.021 0.000 0.960 106 D HN 0.382 nan 8.370 nan 0.000 0.497 107 G N 1.358 110.185 108.800 0.044 0.000 2.284 107 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 107 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 107 G C 0.502 175.435 174.900 0.056 0.000 0.997 107 G CA -0.026 45.096 45.100 0.037 0.000 0.621 107 G HN 0.443 nan 8.290 nan 0.000 0.534 108 R N -0.130 120.407 120.500 0.061 0.000 2.390 108 R HA 0.473 4.813 4.340 0.000 0.000 0.291 108 R C 0.399 176.781 176.300 0.137 0.000 1.070 108 R CA -0.653 55.502 56.100 0.092 0.000 1.014 108 R CB 0.581 30.921 30.300 0.067 0.000 1.007 108 R HN 0.251 nan 8.270 nan 0.000 0.466 109 F N 3.110 123.058 119.950 -0.003 0.000 2.623 109 F HA -0.152 4.375 4.527 0.000 0.000 0.383 109 F C 0.316 176.120 175.800 0.006 0.000 1.077 109 F CA 0.069 58.068 58.000 -0.003 0.000 1.268 109 F CB 0.505 39.494 39.000 -0.018 0.000 1.053 109 F HN 0.375 nan 8.300 nan 0.000 0.571 110 L N 5.338 126.234 121.223 -0.544 0.000 2.433 110 L HA 0.315 4.655 4.340 0.000 0.000 0.200 110 L C 0.352 176.705 176.870 -0.863 0.000 1.059 110 L CA 0.937 55.447 54.840 -0.550 0.000 0.835 110 L CB -0.578 41.335 42.059 -0.244 0.000 1.076 110 L HN 0.745 nan 8.230 nan 0.000 0.481 111 R N -1.102 118.830 120.500 -0.946 0.000 2.664 111 R HA 0.585 4.925 4.340 0.000 0.000 0.266 111 R C -1.279 174.808 176.300 -0.354 0.000 1.046 111 R CA -0.353 55.408 56.100 -0.565 0.000 0.885 111 R CB 1.281 31.499 30.300 -0.137 0.000 1.254 111 R HN 0.037 nan 8.270 nan 0.000 0.465 112 G N 1.694 110.439 108.800 -0.092 0.000 2.619 112 G HA2 0.764 4.724 3.960 0.000 0.000 0.296 112 G HA3 0.764 4.724 3.960 0.000 0.000 0.296 112 G C -1.942 172.821 174.900 -0.229 0.000 1.334 112 G CA -0.699 44.282 45.100 -0.198 0.000 0.934 112 G HN 0.618 nan 8.290 nan 0.000 0.476 113 Y N -1.748 118.677 120.300 0.209 0.000 2.702 113 Y HA 0.836 5.386 4.550 0.000 0.000 0.336 113 Y C -0.775 175.194 175.900 0.114 0.000 1.203 113 Y CA -1.993 56.180 58.100 0.122 0.000 1.072 113 Y CB 1.646 40.152 38.460 0.077 0.000 1.327 113 Y HN 0.699 nan 8.280 nan 0.000 0.456 114 R N 2.328 122.946 120.500 0.197 0.000 2.879 114 R HA 0.312 4.652 4.340 0.000 0.000 0.291 114 R C -2.240 174.081 176.300 0.035 0.000 1.246 114 R CA -0.289 55.806 56.100 -0.008 0.000 1.083 114 R CB 1.473 31.429 30.300 -0.574 0.000 1.274 114 R HN 1.057 nan 8.270 nan 0.000 0.393 115 Q N 2.291 122.145 119.800 0.089 0.000 2.345 115 Q HA 0.447 4.787 4.340 0.000 0.000 0.275 115 Q C -1.381 174.699 176.000 0.134 0.000 1.063 115 Q CA -1.038 54.840 55.803 0.125 0.000 0.819 115 Q CB 2.859 31.664 28.738 0.111 0.000 1.356 115 Q HN 0.581 nan 8.270 nan 0.000 0.418 116 D N 0.616 121.123 120.400 0.179 0.000 2.654 116 D HA 0.810 5.450 4.640 0.000 0.000 0.255 116 D C -1.218 175.203 176.300 0.202 0.000 1.101 116 D CA -1.026 53.086 54.000 0.188 0.000 1.116 116 D CB 1.620 42.543 40.800 0.205 0.000 1.348 116 D HN 0.770 nan 8.370 nan 0.000 0.609 117 A N -0.651 122.276 122.820 0.178 0.000 2.512 117 A HA 0.426 4.746 4.320 0.000 0.000 0.294 117 A C -1.998 175.679 177.584 0.155 0.000 1.054 117 A CA -0.835 51.313 52.037 0.185 0.000 0.756 117 A CB 0.511 19.595 19.000 0.139 0.000 1.293 117 A HN 0.501 nan 8.150 nan 0.000 0.395 118 Y N 2.376 122.663 120.300 -0.022 0.000 2.402 118 Y HA 0.320 4.870 4.550 0.000 0.000 0.333 118 Y C 0.376 176.242 175.900 -0.058 0.000 1.076 118 Y CA 0.370 58.407 58.100 -0.104 0.000 1.299 118 Y CB 0.443 38.778 38.460 -0.209 0.000 1.197 118 Y HN 0.868 nan 8.280 nan 0.000 0.517 119 D N 4.443 124.618 120.400 -0.375 0.000 2.692 119 D HA -0.207 4.433 4.640 0.000 0.000 0.233 119 D C 1.183 177.427 176.300 -0.094 0.000 1.172 119 D CA 1.715 55.558 54.000 -0.261 0.000 0.636 119 D CB -1.176 39.430 40.800 -0.323 0.000 1.028 119 D HN 1.114 nan 8.370 nan 0.000 0.419 120 G N -0.929 107.848 108.800 -0.037 0.000 2.176 120 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 120 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 120 G C 0.327 175.245 174.900 0.030 0.000 0.979 120 G CA 0.630 45.730 45.100 0.000 0.000 0.641 120 G HN 0.499 nan 8.290 nan 0.000 0.530 121 K N 0.941 121.373 120.400 0.053 0.000 2.259 121 K HA 0.422 4.742 4.320 0.000 0.000 0.252 121 K C -0.774 175.905 176.600 0.132 0.000 0.936 121 K CA -1.023 55.313 56.287 0.082 0.000 0.810 121 K CB 1.153 33.704 32.500 0.085 0.000 1.143 121 K HN 0.084 nan 8.250 nan 0.000 0.427 122 D N 2.133 122.606 120.400 0.122 0.000 2.583 122 D HA -0.123 4.517 4.640 0.000 0.000 0.232 122 D C 0.052 176.483 176.300 0.219 0.000 1.128 122 D CA 0.795 54.884 54.000 0.148 0.000 0.859 122 D CB 0.397 41.258 40.800 0.101 0.000 1.169 122 D HN 0.514 nan 8.370 nan 0.000 0.481 123 Y N 2.447 122.798 120.300 0.086 0.000 2.610 123 Y HA 0.314 4.864 4.550 0.000 0.000 0.234 123 Y C 0.420 176.337 175.900 0.028 0.000 1.050 123 Y CA -0.204 57.940 58.100 0.073 0.000 1.381 123 Y CB 0.532 39.040 38.460 0.080 0.000 1.187 123 Y HN 0.386 nan 8.280 nan 0.000 0.495 124 I N 1.153 121.817 120.570 0.157 0.000 2.608 124 I HA 0.690 4.860 4.170 0.000 0.000 0.295 124 I C -1.435 174.799 176.117 0.195 0.000 1.049 124 I CA -0.808 60.516 61.300 0.040 0.000 1.063 124 I CB 1.862 39.782 38.000 -0.133 0.000 1.248 124 I HN 0.273 nan 8.210 nan 0.000 0.424 125 A N 6.735 129.695 122.820 0.233 0.000 2.414 125 A HA 0.658 4.978 4.320 0.000 0.000 0.306 125 A C -1.496 176.289 177.584 0.335 0.000 1.054 125 A CA -0.597 51.591 52.037 0.252 0.000 0.724 125 A CB 1.428 20.521 19.000 0.155 0.000 1.267 125 A HN 0.704 nan 8.150 nan 0.000 0.418 126 L N 1.635 123.008 121.223 0.251 0.000 2.410 126 L HA 0.324 4.664 4.340 0.000 0.000 0.273 126 L C 0.489 177.366 176.870 0.011 0.000 1.152 126 L CA 0.418 55.256 54.840 -0.004 0.000 0.855 126 L CB 0.317 42.273 42.059 -0.173 0.000 1.129 126 L HN 0.723 nan 8.230 nan 0.000 0.463 127 K N 2.402 122.776 120.400 -0.043 0.000 2.138 127 K HA 0.061 4.381 4.320 0.000 0.000 0.251 127 K C 1.012 177.613 176.600 0.001 0.000 1.015 127 K CA -0.029 56.256 56.287 -0.003 0.000 0.917 127 K CB 0.737 33.230 32.500 -0.013 0.000 1.021 127 K HN 0.680 nan 8.250 nan 0.000 0.485 128 E N 0.899 121.116 120.200 0.029 0.000 2.253 128 E HA -0.285 4.065 4.350 0.000 0.000 0.202 128 E C 0.860 177.484 176.600 0.039 0.000 1.014 128 E CA 1.921 58.347 56.400 0.043 0.000 0.823 128 E CB -0.292 29.427 29.700 0.033 0.000 0.736 128 E HN 0.628 nan 8.360 nan 0.000 0.478 129 D N 0.429 120.837 120.400 0.013 0.000 2.349 129 D HA -0.040 4.600 4.640 0.000 0.000 0.215 129 D C 0.455 176.757 176.300 0.004 0.000 1.016 129 D CA -0.134 53.875 54.000 0.014 0.000 0.870 129 D CB 0.010 40.810 40.800 -0.001 0.000 0.917 129 D HN 0.052 nan 8.370 nan 0.000 0.524 130 L N -0.372 120.835 121.223 -0.026 0.000 4.179 130 L HA -0.258 4.082 4.340 0.000 0.000 0.418 130 L C 1.127 177.927 176.870 -0.116 0.000 1.168 130 L CA 0.642 55.446 54.840 -0.060 0.000 0.972 130 L CB -1.837 40.240 42.059 0.031 0.000 2.005 130 L HN 0.283 nan 8.230 nan 0.000 0.935 131 R N -2.103 118.315 120.500 -0.137 0.000 2.342 131 R HA 0.349 4.689 4.340 0.000 0.000 0.204 131 R C 0.687 176.851 176.300 -0.226 0.000 0.882 131 R CA 0.835 56.855 56.100 -0.132 0.000 1.041 131 R CB 0.766 31.034 30.300 -0.052 0.000 1.188 131 R HN 0.467 nan 8.270 nan 0.000 0.598 132 S N -0.300 115.241 115.700 -0.265 0.000 2.638 132 S HA 0.559 5.029 4.470 0.000 0.000 0.302 132 S C -1.067 173.335 174.600 -0.331 0.000 1.096 132 S CA -0.912 57.144 58.200 -0.239 0.000 0.953 132 S CB 1.360 64.529 63.200 -0.051 0.000 1.107 132 S HN 0.154 nan 8.310 nan 0.000 0.503 133 W N 0.215 121.571 121.300 0.093 0.000 2.639 133 W HA 0.561 5.221 4.660 0.000 0.000 0.347 133 W C -0.236 176.303 176.519 0.034 0.000 1.067 133 W CA -0.656 56.737 57.345 0.080 0.000 1.218 133 W CB 1.493 31.021 29.460 0.113 0.000 1.393 133 W HN 0.444 nan 8.180 nan 0.000 0.557 134 T N 2.752 117.468 114.554 0.269 0.000 2.929 134 T HA 0.519 4.869 4.350 0.000 0.000 0.331 134 T C 0.065 174.797 174.700 0.053 0.000 1.120 134 T CA -0.434 61.744 62.100 0.130 0.000 0.973 134 T CB -0.015 68.912 68.868 0.098 0.000 1.036 134 T HN 0.500 nan 8.240 nan 0.000 0.502 135 A N 2.369 125.175 122.820 -0.023 0.000 2.401 135 A HA 0.664 4.984 4.320 0.000 0.000 0.259 135 A C 1.385 178.898 177.584 -0.117 0.000 1.103 135 A CA -0.283 51.658 52.037 -0.158 0.000 0.789 135 A CB 0.242 19.112 19.000 -0.216 0.000 1.035 135 A HN 0.912 nan 8.150 nan 0.000 0.491 136 A N 1.843 124.582 122.820 -0.135 0.000 2.095 136 A HA 0.371 4.691 4.320 0.000 0.000 0.212 136 A C 0.633 178.177 177.584 -0.067 0.000 1.162 136 A CA 1.358 53.361 52.037 -0.057 0.000 0.753 136 A CB -0.170 18.830 19.000 -0.001 0.000 0.840 136 A HN 0.925 nan 8.150 nan 0.000 0.468 137 D N -3.676 116.643 120.400 -0.134 0.000 2.895 137 D HA 0.271 4.911 4.640 0.000 0.000 0.320 137 D C 0.498 176.666 176.300 -0.220 0.000 1.249 137 D CA -0.619 53.308 54.000 -0.121 0.000 0.997 137 D CB -0.157 40.626 40.800 -0.028 0.000 1.430 137 D HN -0.174 nan 8.370 nan 0.000 0.558 138 M N -0.136 119.335 119.600 -0.215 0.000 2.492 138 M HA 0.150 4.630 4.480 0.000 0.000 0.262 138 M C 1.740 177.786 176.300 -0.422 0.000 1.090 138 M CA 0.977 56.109 55.300 -0.278 0.000 1.110 138 M CB -0.961 31.513 32.600 -0.211 0.000 1.407 138 M HN 0.651 nan 8.290 nan 0.000 0.470 139 A N 0.292 122.820 122.820 -0.487 0.000 1.854 139 A HA 0.081 4.402 4.320 0.000 0.000 0.214 139 A C 2.296 179.515 177.584 -0.609 0.000 1.192 139 A CA 1.705 53.345 52.037 -0.661 0.000 0.611 139 A CB -0.824 17.762 19.000 -0.690 0.000 0.832 139 A HN 0.436 nan 8.150 nan 0.000 0.442 140 A N -1.229 121.172 122.820 -0.699 0.000 2.121 140 A HA -0.083 4.237 4.320 0.000 0.000 0.218 140 A C 2.020 179.222 177.584 -0.635 0.000 1.154 140 A CA 1.863 53.304 52.037 -0.993 0.000 0.679 140 A CB -0.374 17.913 19.000 -1.189 0.000 0.795 140 A HN 0.530 nan 8.150 nan 0.000 0.458 141 Q N -0.271 119.219 119.800 -0.517 0.000 2.123 141 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 141 Q C 1.931 177.562 176.000 -0.614 0.000 0.966 141 Q CA 2.241 57.740 55.803 -0.507 0.000 0.845 141 Q CB -0.747 27.748 28.738 -0.406 0.000 0.907 141 Q HN 0.561 nan 8.270 nan 0.000 0.439 142 T N -0.383 113.841 114.554 -0.549 0.000 2.684 142 T HA -0.149 4.201 4.350 0.000 0.000 0.267 142 T C 1.654 176.134 174.700 -0.368 0.000 1.036 142 T CA 1.876 63.698 62.100 -0.463 0.000 1.148 142 T CB -0.573 67.905 68.868 -0.650 0.000 0.863 142 T HN 0.383 nan 8.240 nan 0.000 0.436 143 T N 1.727 116.022 114.554 -0.432 0.000 2.812 143 T HA -0.033 4.317 4.350 0.000 0.000 0.264 143 T C 1.954 176.263 174.700 -0.650 0.000 1.042 143 T CA 0.965 62.725 62.100 -0.566 0.000 1.140 143 T CB -0.142 68.331 68.868 -0.658 0.000 0.870 143 T HN 0.364 nan 8.240 nan 0.000 0.445 144 K N 0.456 120.531 120.400 -0.541 0.000 2.032 144 K HA -0.231 4.089 4.320 0.000 0.000 0.209 144 K C 2.138 178.683 176.600 -0.091 0.000 1.048 144 K CA 1.633 57.710 56.287 -0.350 0.000 0.927 144 K CB -0.270 32.089 32.500 -0.235 0.000 0.712 144 K HN 0.357 nan 8.250 nan 0.000 0.441 145 H N 0.812 119.824 119.070 -0.097 0.000 2.353 145 H HA -0.080 4.476 4.556 0.000 0.000 0.300 145 H C 2.115 177.442 175.328 -0.001 0.000 1.090 145 H CA 1.177 57.208 56.048 -0.029 0.000 1.327 145 H CB -0.166 29.565 29.762 -0.050 0.000 1.383 145 H HN 0.140 nan 8.280 nan 0.000 0.508 146 K N 0.264 120.721 120.400 0.095 0.000 2.063 146 K HA -0.154 4.166 4.320 0.000 0.000 0.208 146 K C 1.916 178.671 176.600 0.259 0.000 1.048 146 K CA 1.042 57.400 56.287 0.119 0.000 0.928 146 K CB -0.386 32.133 32.500 0.032 0.000 0.713 146 K HN 0.280 nan 8.250 nan 0.000 0.442 147 W N 1.748 122.972 121.300 -0.126 0.000 2.518 147 W HA 0.058 4.718 4.660 0.000 0.000 0.273 147 W C 1.939 178.462 176.519 0.006 0.000 1.247 147 W CA 0.263 57.516 57.345 -0.153 0.000 1.288 147 W CB -0.358 28.783 29.460 -0.532 0.000 1.107 147 W HN 0.249 nan 8.180 nan 0.000 0.586 148 E N -0.314 120.041 120.200 0.258 0.000 2.150 148 E HA -0.109 4.241 4.350 0.000 0.000 0.193 148 E C 2.207 178.762 176.600 -0.076 0.000 0.985 148 E CA 1.245 57.775 56.400 0.217 0.000 0.814 148 E CB -0.218 29.640 29.700 0.265 0.000 0.752 148 E HN 0.134 nan 8.360 nan 0.000 0.466 149 A N 1.063 123.855 122.820 -0.046 0.000 2.016 149 A HA 0.090 4.410 4.320 0.000 0.000 0.217 149 A C 2.098 179.526 177.584 -0.261 0.000 1.162 149 A CA 1.171 53.126 52.037 -0.136 0.000 0.662 149 A CB 0.001 18.992 19.000 -0.015 0.000 0.812 149 A HN 0.204 nan 8.150 nan 0.000 0.450 150 A N -1.570 121.154 122.820 -0.160 0.000 2.415 150 A HA 0.314 4.634 4.320 0.000 0.000 0.248 150 A C 0.549 178.071 177.584 -0.103 0.000 1.299 150 A CA -0.004 51.972 52.037 -0.101 0.000 0.899 150 A CB -0.669 18.320 19.000 -0.019 0.000 0.997 150 A HN 0.501 nan 8.150 nan 0.000 0.506 151 H N -1.349 117.799 119.070 0.130 0.000 2.635 151 H HA -0.162 4.394 4.556 0.000 0.000 0.314 151 H C 1.452 176.858 175.328 0.130 0.000 1.071 151 H CA 0.808 56.936 56.048 0.133 0.000 1.144 151 H CB -2.060 27.748 29.762 0.078 0.000 1.405 151 H HN 0.322 nan 8.280 nan 0.000 0.398 152 V N -0.233 119.780 119.914 0.165 0.000 2.453 152 V HA -0.320 3.800 4.120 0.000 0.000 0.252 152 V C 2.617 178.914 176.094 0.339 0.000 1.068 152 V CA 2.059 64.440 62.300 0.136 0.000 1.070 152 V CB -0.670 31.094 31.823 -0.099 0.000 0.664 152 V HN 0.715 nan 8.190 nan 0.000 0.461 153 A N -0.425 122.657 122.820 0.437 0.000 2.015 153 A HA -0.207 4.114 4.320 0.000 0.000 0.219 153 A C 2.125 179.795 177.584 0.142 0.000 1.163 153 A CA 1.593 53.764 52.037 0.222 0.000 0.646 153 A CB -0.412 18.509 19.000 -0.130 0.000 0.806 153 A HN 0.584 nan 8.150 nan 0.000 0.448 154 E N -0.192 120.089 120.200 0.135 0.000 2.153 154 E HA -0.205 4.145 4.350 0.000 0.000 0.194 154 E C 2.222 178.839 176.600 0.027 0.000 0.988 154 E CA 1.448 57.888 56.400 0.067 0.000 0.811 154 E CB -0.112 29.626 29.700 0.064 0.000 0.746 154 E HN 0.712 nan 8.360 nan 0.000 0.466 155 Q N -1.157 118.649 119.800 0.010 0.000 2.123 155 Q HA -0.130 4.210 4.340 0.000 0.000 0.199 155 Q C 1.726 177.616 176.000 -0.182 0.000 0.966 155 Q CA 1.077 56.804 55.803 -0.127 0.000 0.845 155 Q CB -0.090 28.508 28.738 -0.234 0.000 0.907 155 Q HN 0.425 nan 8.270 nan 0.000 0.439 156 W N 0.857 122.164 121.300 0.012 0.000 2.453 156 W HA 0.015 4.675 4.660 0.000 0.000 0.289 156 W C 2.434 178.962 176.519 0.014 0.000 1.215 156 W CA 0.371 57.739 57.345 0.038 0.000 1.297 156 W CB -0.052 29.434 29.460 0.043 0.000 1.113 156 W HN 0.070 nan 8.180 nan 0.000 0.551 157 R N 0.598 121.195 120.500 0.162 0.000 2.096 157 R HA -0.228 4.112 4.340 0.000 0.000 0.240 157 R C 2.259 178.541 176.300 -0.031 0.000 1.139 157 R CA 2.026 58.153 56.100 0.044 0.000 0.952 157 R CB -0.713 29.591 30.300 0.005 0.000 0.854 157 R HN 0.159 nan 8.270 nan 0.000 0.436 158 A N 0.077 122.878 122.820 -0.033 0.000 1.873 158 A HA -0.269 4.051 4.320 0.000 0.000 0.218 158 A C 2.062 179.598 177.584 -0.080 0.000 1.193 158 A CA 1.752 53.748 52.037 -0.068 0.000 0.629 158 A CB -1.073 17.893 19.000 -0.057 0.000 0.826 158 A HN 0.642 nan 8.150 nan 0.000 0.447 159 Y N 0.358 120.582 120.300 -0.127 0.000 2.242 159 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 159 Y C 1.924 177.814 175.900 -0.016 0.000 1.137 159 Y CA 1.706 59.744 58.100 -0.103 0.000 1.181 159 Y CB -0.250 38.069 38.460 -0.235 0.000 0.989 159 Y HN 0.209 nan 8.280 nan 0.000 0.527 160 L N -0.162 120.940 121.223 -0.202 0.000 2.044 160 L HA -0.144 4.196 4.340 0.000 0.000 0.205 160 L C 2.425 179.056 176.870 -0.398 0.000 1.075 160 L CA 1.807 56.524 54.840 -0.204 0.000 0.747 160 L CB -0.534 41.580 42.059 0.092 0.000 0.903 160 L HN 0.173 nan 8.230 nan 0.000 0.435 161 E N -0.567 119.297 120.200 -0.559 0.000 2.347 161 E HA -0.089 4.261 4.350 0.000 0.000 0.196 161 E C 1.624 177.867 176.600 -0.594 0.000 1.008 161 E CA 0.804 56.597 56.400 -1.010 0.000 0.852 161 E CB 0.222 29.492 29.700 -0.716 0.000 0.783 161 E HN 0.491 nan 8.360 nan 0.000 0.505 162 G N -1.145 107.434 108.800 -0.369 0.000 2.451 162 G HA2 -0.073 3.887 3.960 0.000 0.000 0.188 162 G HA3 -0.073 3.887 3.960 0.000 0.000 0.188 162 G C 1.313 176.114 174.900 -0.166 0.000 1.512 162 G CA 0.478 45.438 45.100 -0.233 0.000 0.679 162 G HN 0.137 nan 8.290 nan 0.000 0.640 163 T N 0.918 115.395 114.554 -0.128 0.000 2.653 163 T HA -0.293 4.057 4.350 0.000 0.000 0.268 163 T C 2.296 177.004 174.700 0.012 0.000 1.035 163 T CA 1.761 63.869 62.100 0.013 0.000 1.154 163 T CB -0.775 68.169 68.868 0.127 0.000 0.862 163 T HN 0.387 nan 8.240 nan 0.000 0.441 164 c N 1.121 119.510 118.600 -0.352 0.000 2.413 164 c HA -0.069 4.501 4.570 0.000 0.000 0.276 164 c C 2.788 176.895 174.090 0.029 0.000 1.236 164 c CA 0.775 56.980 56.329 -0.207 0.000 1.735 164 c CB -1.290 40.974 42.510 -0.410 0.000 2.031 164 c HN 0.419 nan 8.230 nan 0.000 0.474 165 V N 0.601 120.494 119.914 -0.036 0.000 2.307 165 V HA -0.182 3.938 4.120 0.000 0.000 0.245 165 V C 2.433 178.517 176.094 -0.017 0.000 1.045 165 V CA 2.408 64.717 62.300 0.015 0.000 1.024 165 V CB -0.848 30.965 31.823 -0.016 0.000 0.651 165 V HN 0.584 nan 8.190 nan 0.000 0.449 166 E N -1.116 119.046 120.200 -0.063 0.000 2.077 166 E HA -0.253 4.097 4.350 0.000 0.000 0.193 166 E C 2.019 178.464 176.600 -0.259 0.000 0.989 166 E CA 1.770 58.072 56.400 -0.163 0.000 0.800 166 E CB -0.214 29.368 29.700 -0.197 0.000 0.746 166 E HN 0.711 nan 8.360 nan 0.000 0.452 167 W N 0.432 121.638 121.300 -0.158 0.000 2.467 167 W HA -0.066 4.594 4.660 0.000 0.000 0.275 167 W C 2.049 178.251 176.519 -0.528 0.000 1.239 167 W CA 0.086 57.216 57.345 -0.357 0.000 1.266 167 W CB -0.093 29.241 29.460 -0.211 0.000 1.112 167 W HN 0.151 nan 8.180 nan 0.000 0.576 168 L N 0.989 122.226 121.223 0.024 0.000 2.044 168 L HA -0.026 4.314 4.340 0.000 0.000 0.205 168 L C 2.254 179.107 176.870 -0.027 0.000 1.075 168 L CA 1.811 56.701 54.840 0.083 0.000 0.747 168 L CB -1.078 41.078 42.059 0.161 0.000 0.903 168 L HN -0.111 nan 8.230 nan 0.000 0.435 169 R N -0.584 119.877 120.500 -0.066 0.000 2.133 169 R HA -0.230 4.110 4.340 0.000 0.000 0.247 169 R C 2.499 178.718 176.300 -0.135 0.000 1.151 169 R CA 1.960 58.003 56.100 -0.096 0.000 0.971 169 R CB -0.467 29.773 30.300 -0.099 0.000 0.866 169 R HN 0.437 nan 8.270 nan 0.000 0.447 170 R N 0.122 120.501 120.500 -0.202 0.000 2.062 170 R HA -0.101 4.239 4.340 0.000 0.000 0.226 170 R C 1.996 178.265 176.300 -0.052 0.000 1.125 170 R CA 1.336 57.311 56.100 -0.208 0.000 0.966 170 R CB -0.297 29.757 30.300 -0.410 0.000 0.861 170 R HN 0.332 nan 8.270 nan 0.000 0.433 171 Y N 0.945 121.242 120.300 -0.006 0.000 2.207 171 Y HA -0.227 4.323 4.550 0.000 0.000 0.287 171 Y C 2.284 177.965 175.900 -0.365 0.000 1.156 171 Y CA 0.597 58.655 58.100 -0.071 0.000 1.182 171 Y CB -0.118 38.340 38.460 -0.002 0.000 0.979 171 Y HN 0.078 nan 8.280 nan 0.000 0.521 172 L N -0.342 120.786 121.223 -0.159 0.000 2.275 172 L HA -0.171 4.169 4.340 0.000 0.000 0.215 172 L C 2.216 178.961 176.870 -0.208 0.000 1.119 172 L CA 0.865 55.535 54.840 -0.283 0.000 0.790 172 L CB -0.277 41.587 42.059 -0.325 0.000 0.919 172 L HN 0.177 nan 8.230 nan 0.000 0.443 173 E N 0.914 121.035 120.200 -0.131 0.000 2.011 173 E HA -0.138 4.212 4.350 0.000 0.000 0.191 173 E C 1.751 178.308 176.600 -0.071 0.000 0.979 173 E CA 1.453 57.798 56.400 -0.092 0.000 0.822 173 E CB -0.222 29.435 29.700 -0.071 0.000 0.782 173 E HN 0.352 nan 8.360 nan 0.000 0.459 174 N N -0.512 118.181 118.700 -0.012 0.000 2.133 174 N HA -0.210 4.530 4.740 0.000 0.000 0.193 174 N C 1.613 177.114 175.510 -0.014 0.000 1.012 174 N CA 1.048 54.129 53.050 0.053 0.000 0.871 174 N CB -0.302 38.307 38.487 0.204 0.000 1.011 174 N HN 0.306 nan 8.380 nan 0.000 0.435 175 G N 0.415 109.064 108.800 -0.251 0.000 2.777 175 G HA2 -0.054 3.907 3.960 0.000 0.000 0.211 175 G HA3 -0.054 3.907 3.960 0.000 0.000 0.211 175 G C 1.173 175.843 174.900 -0.383 0.000 1.149 175 G CA -0.025 44.712 45.100 -0.606 0.000 0.785 175 G HN 0.128 nan 8.290 nan 0.000 0.536 176 K N 0.571 120.834 120.400 -0.228 0.000 2.097 176 K HA -0.283 4.037 4.320 0.000 0.000 0.223 176 K C 2.242 178.774 176.600 -0.113 0.000 1.049 176 K CA 1.939 58.140 56.287 -0.144 0.000 0.956 176 K CB -0.154 32.297 32.500 -0.081 0.000 0.746 176 K HN 0.229 nan 8.250 nan 0.000 0.461 177 E N -0.226 119.920 120.200 -0.089 0.000 2.187 177 E HA -0.210 4.140 4.350 0.000 0.000 0.199 177 E C 1.480 178.042 176.600 -0.064 0.000 1.004 177 E CA 2.115 58.484 56.400 -0.052 0.000 0.813 177 E CB 0.116 29.802 29.700 -0.023 0.000 0.736 177 E HN 0.663 nan 8.360 nan 0.000 0.468 178 T N -2.912 111.572 114.554 -0.117 0.000 3.028 178 T HA 0.184 4.534 4.350 0.000 0.000 0.250 178 T C 2.092 176.693 174.700 -0.164 0.000 0.979 178 T CA -0.183 61.837 62.100 -0.134 0.000 1.004 178 T CB -0.455 68.343 68.868 -0.117 0.000 1.120 178 T HN 0.029 nan 8.240 nan 0.000 0.482 179 L N 0.960 122.053 121.223 -0.216 0.000 2.362 179 L HA 0.083 4.423 4.340 0.000 0.000 0.219 179 L C 2.415 179.309 176.870 0.039 0.000 1.134 179 L CA 1.077 55.840 54.840 -0.127 0.000 0.807 179 L CB -0.547 41.316 42.059 -0.326 0.000 0.927 179 L HN 0.329 nan 8.230 nan 0.000 0.447 180 Q N -0.677 119.130 119.800 0.011 0.000 2.247 180 Q HA 0.128 4.469 4.340 0.000 0.000 0.211 180 Q C 0.549 176.614 176.000 0.108 0.000 0.861 180 Q CA -0.145 55.719 55.803 0.102 0.000 0.949 180 Q CB 0.845 29.608 28.738 0.042 0.000 1.115 180 Q HN 0.278 nan 8.270 nan 0.000 0.507 181 R N 2.615 123.162 120.500 0.079 0.000 2.234 181 R HA 0.155 4.495 4.340 0.000 0.000 0.324 181 R C -0.646 175.766 176.300 0.187 0.000 1.054 181 R CA 0.206 56.361 56.100 0.092 0.000 0.912 181 R CB 0.623 30.945 30.300 0.038 0.000 1.030 181 R HN -0.017 nan 8.270 nan 0.000 0.455 182 T N 1.437 116.114 114.554 0.206 0.000 2.889 182 T HA 0.237 4.587 4.350 0.000 0.000 0.291 182 T C -0.491 174.390 174.700 0.302 0.000 0.995 182 T CA -0.877 61.403 62.100 0.300 0.000 1.092 182 T CB 1.388 70.371 68.868 0.192 0.000 0.954 182 T HN 0.380 nan 8.240 nan 0.000 0.506 183 D N 1.568 122.213 120.400 0.409 0.000 2.381 183 D HA 0.534 5.174 4.640 0.000 0.000 0.235 183 D C 0.021 176.533 176.300 0.353 0.000 1.068 183 D CA -0.328 53.857 54.000 0.308 0.000 0.832 183 D CB 1.276 42.237 40.800 0.267 0.000 1.101 183 D HN 0.822 nan 8.370 nan 0.000 0.515 184 A N 3.826 126.804 122.820 0.262 0.000 2.445 184 A HA 0.459 4.779 4.320 0.000 0.000 0.242 184 A C -2.080 175.579 177.584 0.124 0.000 1.075 184 A CA -0.875 51.290 52.037 0.213 0.000 0.777 184 A CB -0.107 18.993 19.000 0.166 0.000 1.013 184 A HN 0.361 nan 8.150 nan 0.000 0.493 185 P HA 0.174 nan 4.420 nan 0.000 0.275 185 P C -1.095 176.280 177.300 0.125 0.000 1.227 185 P CA -0.338 62.835 63.100 0.122 0.000 0.781 185 P CB 0.703 32.384 31.700 -0.032 0.000 0.906 186 K N 2.424 122.926 120.400 0.169 0.000 2.262 186 K HA 0.208 4.528 4.320 0.000 0.000 0.288 186 K C 0.460 177.183 176.600 0.206 0.000 1.090 186 K CA 0.040 56.419 56.287 0.153 0.000 0.918 186 K CB -0.656 31.926 32.500 0.137 0.000 1.139 186 K HN 0.466 nan 8.250 nan 0.000 0.462 187 T N 1.160 115.810 114.554 0.160 0.000 2.837 187 T HA 0.427 4.777 4.350 0.000 0.000 0.285 187 T C 0.039 174.875 174.700 0.226 0.000 0.984 187 T CA -0.789 61.409 62.100 0.163 0.000 1.049 187 T CB 1.023 69.922 68.868 0.052 0.000 0.947 187 T HN 0.692 nan 8.240 nan 0.000 0.472 188 H N 1.880 121.033 119.070 0.138 0.000 3.086 188 H HA 0.341 4.897 4.556 0.000 0.000 0.353 188 H C -1.347 174.113 175.328 0.221 0.000 1.134 188 H CA -1.242 54.876 56.048 0.117 0.000 1.248 188 H CB 0.855 30.646 29.762 0.049 0.000 1.878 188 H HN 0.453 nan 8.280 nan 0.000 0.527 189 M N 2.717 122.395 119.600 0.130 0.000 2.241 189 M HA 0.256 4.736 4.480 0.000 0.000 0.335 189 M C 0.064 176.482 176.300 0.197 0.000 1.122 189 M CA 0.306 55.703 55.300 0.162 0.000 1.164 189 M CB 1.207 33.903 32.600 0.161 0.000 1.459 189 M HN 0.917 nan 8.290 nan 0.000 0.461 190 T N -0.617 114.046 114.554 0.182 0.000 2.933 190 T HA 0.422 4.772 4.350 0.000 0.000 0.305 190 T C -0.998 173.583 174.700 -0.199 0.000 1.092 190 T CA -0.791 61.320 62.100 0.017 0.000 1.008 190 T CB 1.839 70.757 68.868 0.083 0.000 1.102 190 T HN 0.672 nan 8.240 nan 0.000 0.469 191 H N 2.298 121.113 119.070 -0.424 0.000 2.708 191 H HA 0.351 4.907 4.556 0.000 0.000 0.320 191 H C -1.087 173.989 175.328 -0.420 0.000 0.991 191 H CA -0.638 55.210 56.048 -0.333 0.000 1.243 191 H CB 0.631 30.312 29.762 -0.135 0.000 1.446 191 H HN 0.784 nan 8.280 nan 0.000 0.502 192 H N 3.928 123.100 119.070 0.170 0.000 2.638 192 H HA 0.404 4.960 4.556 0.000 0.000 0.317 192 H C 0.286 175.662 175.328 0.081 0.000 1.006 192 H CA -0.622 55.497 56.048 0.118 0.000 1.222 192 H CB 1.218 30.988 29.762 0.013 0.000 1.419 192 H HN 0.702 nan 8.280 nan 0.000 0.489 193 A N 2.962 125.931 122.820 0.248 0.000 2.455 193 A HA 0.298 4.618 4.320 0.000 0.000 0.244 193 A C 0.654 178.276 177.584 0.063 0.000 1.099 193 A CA 0.095 52.216 52.037 0.140 0.000 0.786 193 A CB 0.367 19.448 19.000 0.134 0.000 1.051 193 A HN 0.514 nan 8.150 nan 0.000 0.508 194 V N -0.876 119.052 119.914 0.024 0.000 5.999 194 V HA 0.307 4.427 4.120 0.000 0.000 0.092 194 V C 1.206 177.318 176.094 0.029 0.000 1.004 194 V CA 0.462 62.768 62.300 0.010 0.000 1.274 194 V CB -0.000 31.804 31.823 -0.031 0.000 2.420 194 V HN 0.930 nan 8.190 nan 0.000 0.342 195 S N -0.269 115.454 115.700 0.039 0.000 2.632 195 S HA 0.186 4.656 4.470 0.000 0.000 0.267 195 S C -0.566 174.095 174.600 0.102 0.000 1.193 195 S CA -0.219 58.032 58.200 0.085 0.000 1.003 195 S CB 0.624 63.915 63.200 0.151 0.000 1.073 195 S HN 0.625 nan 8.310 nan 0.000 0.553 196 D N -0.135 120.337 120.400 0.121 0.000 2.277 196 D HA 0.289 4.929 4.640 0.000 0.000 0.249 196 D C 0.393 176.830 176.300 0.229 0.000 1.134 196 D CA 0.616 54.686 54.000 0.118 0.000 0.863 196 D CB 0.271 41.116 40.800 0.075 0.000 1.143 196 D HN 0.917 nan 8.370 nan 0.000 0.458 197 H N 0.974 120.046 119.070 0.004 0.000 4.349 197 H HA -0.079 4.477 4.556 0.000 0.000 0.118 197 H C -1.007 174.309 175.328 -0.020 0.000 0.626 197 H CA -0.005 56.041 56.048 -0.004 0.000 1.093 197 H CB -1.031 28.728 29.762 -0.005 0.000 0.473 197 H HN 0.371 nan 8.280 nan 0.000 0.734 198 E N 0.991 121.048 120.200 -0.238 0.000 2.312 198 E HA 0.891 5.241 4.350 0.000 0.000 0.267 198 E C -0.883 175.610 176.600 -0.178 0.000 0.894 198 E CA -0.769 55.450 56.400 -0.301 0.000 0.773 198 E CB 2.563 32.019 29.700 -0.407 0.000 1.241 198 E HN 0.515 nan 8.360 nan 0.000 0.432 199 A N 0.966 123.648 122.820 -0.229 0.000 2.599 199 A HA 0.708 5.028 4.320 0.000 0.000 0.290 199 A C -1.182 176.210 177.584 -0.320 0.000 1.101 199 A CA -0.681 51.200 52.037 -0.258 0.000 0.674 199 A CB 2.042 20.776 19.000 -0.444 0.000 1.277 199 A HN 0.405 nan 8.150 nan 0.000 0.419 200 T N 1.254 115.646 114.554 -0.270 0.000 2.792 200 T HA 0.540 4.890 4.350 0.000 0.000 0.280 200 T C -1.136 173.431 174.700 -0.223 0.000 0.990 200 T CA -0.193 61.778 62.100 -0.215 0.000 0.960 200 T CB 0.680 69.507 68.868 -0.068 0.000 0.939 200 T HN 0.353 nan 8.240 nan 0.000 0.439 201 L N 3.783 124.808 121.223 -0.331 0.000 2.262 201 L HA 0.479 4.819 4.340 0.000 0.000 0.288 201 L C 0.447 177.352 176.870 0.058 0.000 1.035 201 L CA -0.144 54.578 54.840 -0.196 0.000 0.820 201 L CB 0.685 42.484 42.059 -0.434 0.000 1.204 201 L HN 0.442 nan 8.230 nan 0.000 0.424 202 R N 2.930 123.541 120.500 0.186 0.000 2.229 202 R HA 0.437 4.777 4.340 0.000 0.000 0.332 202 R C -0.965 175.450 176.300 0.190 0.000 0.989 202 R CA -0.372 55.816 56.100 0.146 0.000 0.842 202 R CB 0.938 31.201 30.300 -0.061 0.000 1.119 202 R HN 0.701 nan 8.270 nan 0.000 0.456 203 c N 6.981 125.705 118.600 0.206 0.000 2.273 203 c HA 0.539 5.109 4.570 0.000 0.000 0.328 203 c C -0.909 173.152 174.090 -0.048 0.000 1.275 203 c CA -0.756 55.592 56.329 0.032 0.000 1.704 203 c CB -0.618 41.721 42.510 -0.285 0.000 2.326 203 c HN 0.890 nan 8.230 nan 0.000 0.517 204 W N 4.431 125.665 121.300 -0.109 0.000 2.496 204 W HA 0.616 5.276 4.660 0.000 0.000 0.327 204 W C 0.096 176.613 176.519 -0.004 0.000 1.086 204 W CA -0.349 56.972 57.345 -0.041 0.000 1.222 204 W CB 1.359 30.663 29.460 -0.259 0.000 1.304 204 W HN 0.952 nan 8.180 nan 0.000 0.547 205 A N 4.217 127.237 122.820 0.334 0.000 2.330 205 A HA 0.924 5.244 4.320 0.000 0.000 0.313 205 A C -1.305 176.592 177.584 0.523 0.000 1.124 205 A CA -0.564 51.644 52.037 0.285 0.000 0.774 205 A CB 0.664 19.681 19.000 0.028 0.000 1.198 205 A HN 0.701 nan 8.150 nan 0.000 0.465 206 L N 0.789 122.290 121.223 0.463 0.000 2.341 206 L HA 0.633 4.973 4.340 0.000 0.000 0.254 206 L C 1.095 178.132 176.870 0.279 0.000 1.040 206 L CA -0.793 54.274 54.840 0.378 0.000 0.837 206 L CB 1.903 44.136 42.059 0.291 0.000 1.425 206 L HN 0.818 nan 8.230 nan 0.000 0.414 207 S N 0.302 116.061 115.700 0.098 0.000 3.445 207 S HA -0.208 4.262 4.470 0.000 0.000 0.319 207 S C -0.161 174.490 174.600 0.085 0.000 1.209 207 S CA 0.968 59.193 58.200 0.042 0.000 0.934 207 S CB -1.196 62.050 63.200 0.076 0.000 0.999 207 S HN 0.477 nan 8.310 nan 0.000 0.582 208 F N -0.145 119.864 119.950 0.098 0.000 2.377 208 F HA 0.770 5.297 4.527 0.000 0.000 0.328 208 F C -0.368 175.623 175.800 0.318 0.000 1.094 208 F CA -1.370 56.673 58.000 0.072 0.000 1.093 208 F CB 0.432 39.267 39.000 -0.275 0.000 1.214 208 F HN 0.122 nan 8.300 nan 0.000 0.518 209 Y N 3.384 123.935 120.300 0.418 0.000 2.421 209 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 209 Y C -2.807 173.415 175.900 0.537 0.000 0.996 209 Y CA -2.575 55.802 58.100 0.461 0.000 1.046 209 Y CB 2.447 41.080 38.460 0.288 0.000 1.226 209 Y HN 0.497 nan 8.280 nan 0.000 0.445 210 P HA 0.196 nan 4.420 nan 0.000 0.293 210 P C -0.372 176.951 177.300 0.038 0.000 1.304 210 P CA -0.035 62.714 63.100 -0.585 0.000 0.767 210 P CB 1.087 32.432 31.700 -0.591 0.000 1.247 211 A N -1.271 121.363 122.820 -0.310 0.000 2.235 211 A HA -0.041 4.279 4.320 0.000 0.000 0.208 211 A C 1.063 178.647 177.584 -0.001 0.000 1.172 211 A CA 0.645 52.479 52.037 -0.338 0.000 0.786 211 A CB -0.838 17.403 19.000 -1.265 0.000 0.804 211 A HN 0.493 nan 8.150 nan 0.000 0.479 212 E N 0.214 120.410 120.200 -0.006 0.000 2.152 212 E HA 0.446 4.796 4.350 0.000 0.000 0.285 212 E C -1.525 175.099 176.600 0.041 0.000 1.043 212 E CA -0.166 56.215 56.400 -0.031 0.000 0.839 212 E CB 0.526 30.171 29.700 -0.091 0.000 1.069 212 E HN 0.345 nan 8.360 nan 0.000 0.399 213 I N 2.238 122.782 120.570 -0.042 0.000 2.994 213 I HA 0.300 4.470 4.170 0.000 0.000 0.306 213 I C -1.300 174.743 176.117 -0.124 0.000 1.195 213 I CA -0.289 60.923 61.300 -0.148 0.000 1.001 213 I CB 2.656 40.359 38.000 -0.495 0.000 1.244 213 I HN 0.277 nan 8.210 nan 0.000 0.437 214 T N 6.416 120.896 114.554 -0.124 0.000 2.949 214 T HA 0.542 4.892 4.350 0.000 0.000 0.300 214 T C -1.148 173.488 174.700 -0.107 0.000 0.988 214 T CA -0.289 61.753 62.100 -0.096 0.000 0.993 214 T CB 1.074 69.902 68.868 -0.067 0.000 0.984 214 T HN 0.399 nan 8.240 nan 0.000 0.442 215 L N 4.000 125.157 121.223 -0.109 0.000 2.307 215 L HA 0.836 5.176 4.340 0.000 0.000 0.284 215 L C 0.116 176.930 176.870 -0.093 0.000 1.023 215 L CA 0.249 55.013 54.840 -0.127 0.000 0.810 215 L CB 1.534 43.509 42.059 -0.139 0.000 1.231 215 L HN 0.958 nan 8.230 nan 0.000 0.423 216 T N -0.466 114.022 114.554 -0.110 0.000 2.868 216 T HA 0.535 4.885 4.350 0.000 0.000 0.306 216 T C -1.292 173.367 174.700 -0.067 0.000 1.224 216 T CA -0.728 61.359 62.100 -0.022 0.000 1.012 216 T CB 0.760 69.649 68.868 0.035 0.000 1.221 216 T HN 0.461 nan 8.240 nan 0.000 0.499 217 W N 0.752 122.136 121.300 0.140 0.000 2.632 217 W HA 0.640 5.301 4.660 0.000 0.000 0.328 217 W C -0.223 176.420 176.519 0.207 0.000 1.044 217 W CA -0.549 56.907 57.345 0.184 0.000 1.225 217 W CB 2.201 31.746 29.460 0.142 0.000 1.396 217 W HN 0.692 nan 8.180 nan 0.000 0.499 218 Q N 3.053 123.185 119.800 0.553 0.000 2.347 218 Q HA 0.426 4.766 4.340 0.000 0.000 0.271 218 Q C -0.622 175.497 176.000 0.198 0.000 1.064 218 Q CA -1.250 54.731 55.803 0.296 0.000 0.800 218 Q CB 2.936 31.759 28.738 0.140 0.000 1.304 218 Q HN 0.209 nan 8.270 nan 0.000 0.438 219 R N 2.145 122.639 120.500 -0.009 0.000 2.294 219 R HA 0.122 4.462 4.340 0.000 0.000 0.319 219 R C -0.981 175.191 176.300 -0.213 0.000 0.984 219 R CA -0.060 55.810 56.100 -0.383 0.000 0.861 219 R CB 0.597 30.565 30.300 -0.553 0.000 1.104 219 R HN 0.717 nan 8.270 nan 0.000 0.451 220 D N 3.542 123.822 120.400 -0.201 0.000 2.740 220 D HA -0.199 4.441 4.640 0.000 0.000 0.231 220 D C 0.889 177.156 176.300 -0.055 0.000 1.194 220 D CA 1.818 55.755 54.000 -0.104 0.000 0.673 220 D CB -0.902 39.832 40.800 -0.111 0.000 0.995 220 D HN 1.023 nan 8.370 nan 0.000 0.411 221 G N -0.393 108.391 108.800 -0.027 0.000 2.284 221 G HA2 -0.366 3.594 3.960 0.000 0.000 0.261 221 G HA3 -0.366 3.594 3.960 0.000 0.000 0.261 221 G C 0.245 175.115 174.900 -0.049 0.000 0.997 221 G CA 0.665 45.747 45.100 -0.030 0.000 0.621 221 G HN 0.546 nan 8.290 nan 0.000 0.534 222 E N 0.827 121.004 120.200 -0.039 0.000 2.202 222 E HA 0.414 4.764 4.350 0.000 0.000 0.272 222 E C -1.016 175.580 176.600 -0.007 0.000 0.951 222 E CA -0.743 55.638 56.400 -0.031 0.000 0.813 222 E CB 0.767 30.451 29.700 -0.026 0.000 1.151 222 E HN 0.261 nan 8.360 nan 0.000 0.398 223 D N 2.459 122.858 120.400 -0.001 0.000 2.371 223 D HA 0.010 4.650 4.640 0.000 0.000 0.256 223 D C -0.286 176.059 176.300 0.075 0.000 1.193 223 D CA 0.306 54.328 54.000 0.036 0.000 0.881 223 D CB 0.619 41.428 40.800 0.015 0.000 1.143 223 D HN 0.111 nan 8.370 nan 0.000 0.473 224 Q N 1.519 121.407 119.800 0.147 0.000 2.296 224 Q HA 0.344 4.684 4.340 0.000 0.000 0.257 224 Q C 0.085 176.173 176.000 0.146 0.000 0.942 224 Q CA 0.006 55.908 55.803 0.165 0.000 0.939 224 Q CB 0.951 29.856 28.738 0.278 0.000 1.198 224 Q HN 0.544 nan 8.270 nan 0.000 0.429 225 T N 0.130 114.739 114.554 0.093 0.000 3.057 225 T HA 0.186 4.536 4.350 0.000 0.000 0.254 225 T C 0.307 175.036 174.700 0.048 0.000 0.965 225 T CA -0.346 61.798 62.100 0.074 0.000 0.978 225 T CB 0.058 68.956 68.868 0.050 0.000 1.169 225 T HN 0.460 nan 8.240 nan 0.000 0.489 226 Q N 2.085 121.907 119.800 0.037 0.000 2.300 226 Q HA 0.086 4.426 4.340 0.000 0.000 0.280 226 Q C -0.188 175.814 176.000 0.002 0.000 1.033 226 Q CA 0.780 56.593 55.803 0.017 0.000 0.903 226 Q CB 0.221 28.968 28.738 0.016 0.000 1.195 226 Q HN 0.425 nan 8.270 nan 0.000 0.386 227 D N 0.938 121.328 120.400 -0.016 0.000 3.017 227 D HA -0.131 4.509 4.640 0.000 0.000 0.220 227 D C -0.292 175.964 176.300 -0.073 0.000 1.141 227 D CA 1.324 55.294 54.000 -0.051 0.000 0.848 227 D CB -1.044 39.707 40.800 -0.081 0.000 1.102 227 D HN 0.698 nan 8.370 nan 0.000 0.427 228 T N -2.187 112.355 114.554 -0.020 0.000 2.918 228 T HA 0.642 4.992 4.350 0.000 0.000 0.286 228 T C -0.264 174.464 174.700 0.046 0.000 1.026 228 T CA -0.719 61.385 62.100 0.007 0.000 1.031 228 T CB 3.398 72.326 68.868 0.100 0.000 1.046 228 T HN 0.101 nan 8.240 nan 0.000 0.479 229 E N 0.964 121.223 120.200 0.098 0.000 2.272 229 E HA 0.572 4.922 4.350 0.000 0.000 0.269 229 E C -1.997 174.655 176.600 0.086 0.000 0.877 229 E CA -0.938 55.521 56.400 0.097 0.000 0.755 229 E CB 2.201 32.000 29.700 0.165 0.000 1.192 229 E HN 0.613 nan 8.360 nan 0.000 0.422 230 L N 4.668 125.845 121.223 -0.077 0.000 2.381 230 L HA 0.515 4.855 4.340 0.000 0.000 0.268 230 L C -1.145 175.455 176.870 -0.450 0.000 0.997 230 L CA -0.751 53.962 54.840 -0.211 0.000 0.818 230 L CB 1.817 43.812 42.059 -0.106 0.000 1.310 230 L HN 0.381 nan 8.230 nan 0.000 0.416 231 V N 0.515 119.987 119.914 -0.737 0.000 2.850 231 V HA 0.613 4.733 4.120 0.000 0.000 0.315 231 V C -0.035 175.845 176.094 -0.357 0.000 1.064 231 V CA -0.835 61.078 62.300 -0.645 0.000 0.979 231 V CB 1.450 32.694 31.823 -0.966 0.000 1.039 231 V HN 0.838 nan 8.190 nan 0.000 0.452 232 E N 1.411 121.473 120.200 -0.229 0.000 2.384 232 E HA 0.202 4.552 4.350 0.000 0.000 0.266 232 E C 0.043 176.587 176.600 -0.094 0.000 1.012 232 E CA -0.097 56.223 56.400 -0.134 0.000 0.901 232 E CB 0.545 30.192 29.700 -0.090 0.000 0.967 232 E HN 0.838 nan 8.360 nan 0.000 0.435 233 T N 4.007 118.537 114.554 -0.040 0.000 2.939 233 T HA 0.008 4.358 4.350 0.000 0.000 0.312 233 T C 0.234 174.976 174.700 0.069 0.000 1.064 233 T CA 0.412 62.543 62.100 0.051 0.000 1.136 233 T CB 0.046 68.941 68.868 0.045 0.000 1.035 233 T HN 0.461 nan 8.240 nan 0.000 0.538 234 R N 1.468 122.054 120.500 0.144 0.000 2.651 234 R HA 0.511 4.851 4.340 0.000 0.000 0.278 234 R C -3.528 172.889 176.300 0.195 0.000 1.010 234 R CA -2.568 53.615 56.100 0.138 0.000 0.896 234 R CB 0.873 31.220 30.300 0.078 0.000 1.211 234 R HN 0.252 nan 8.270 nan 0.000 0.456 235 P HA -0.018 nan 4.420 nan 0.000 0.263 235 P C 0.212 177.467 177.300 -0.075 0.000 1.195 235 P CA 0.333 63.428 63.100 -0.008 0.000 0.762 235 P CB 1.108 32.815 31.700 0.012 0.000 0.799 236 A N 4.103 126.816 122.820 -0.179 0.000 1.898 236 A HA 0.179 4.499 4.320 0.000 0.000 0.216 236 A C 1.704 179.240 177.584 -0.079 0.000 1.181 236 A CA 1.725 53.705 52.037 -0.095 0.000 0.620 236 A CB -1.202 17.725 19.000 -0.121 0.000 0.819 236 A HN 0.670 nan 8.150 nan 0.000 0.442 237 G N -0.824 107.898 108.800 -0.130 0.000 2.183 237 G HA2 -0.119 3.841 3.960 0.000 0.000 0.168 237 G HA3 -0.119 3.841 3.960 0.000 0.000 0.168 237 G C -0.124 174.719 174.900 -0.094 0.000 1.008 237 G CA 0.649 45.695 45.100 -0.089 0.000 0.677 237 G HN 0.857 nan 8.290 nan 0.000 0.498 238 D N -0.863 119.462 120.400 -0.125 0.000 2.720 238 D HA 0.477 5.117 4.640 0.000 0.000 0.285 238 D C 1.529 177.753 176.300 -0.127 0.000 1.359 238 D CA 0.171 54.111 54.000 -0.099 0.000 0.818 238 D CB -0.146 40.609 40.800 -0.075 0.000 1.108 238 D HN 1.414 nan 8.370 nan 0.000 0.474 239 G N 0.294 108.983 108.800 -0.184 0.000 2.268 239 G HA2 -0.290 3.670 3.960 0.000 0.000 0.240 239 G HA3 -0.290 3.670 3.960 0.000 0.000 0.240 239 G C 0.585 175.304 174.900 -0.302 0.000 1.010 239 G CA 0.466 45.457 45.100 -0.182 0.000 0.618 239 G HN 0.877 nan 8.290 nan 0.000 0.516 240 T N -1.050 113.299 114.554 -0.341 0.000 2.912 240 T HA 0.762 5.112 4.350 0.000 0.000 0.280 240 T C 0.040 174.262 174.700 -0.797 0.000 0.989 240 T CA -0.615 61.260 62.100 -0.375 0.000 0.995 240 T CB 1.903 70.675 68.868 -0.160 0.000 1.077 240 T HN 0.355 nan 8.240 nan 0.000 0.531 241 F N -0.112 119.555 119.950 -0.472 0.000 2.557 241 F HA 0.602 5.129 4.527 0.000 0.000 0.336 241 F C 0.761 176.064 175.800 -0.829 0.000 1.058 241 F CA -0.981 56.633 58.000 -0.645 0.000 0.988 241 F CB 1.924 40.491 39.000 -0.722 0.000 1.275 241 F HN 0.560 nan 8.300 nan 0.000 0.488 242 Q N 0.548 120.241 119.800 -0.178 0.000 2.458 242 Q HA 0.703 5.043 4.340 0.000 0.000 0.282 242 Q C -1.455 174.746 176.000 0.335 0.000 1.106 242 Q CA -1.362 54.522 55.803 0.134 0.000 0.814 242 Q CB 3.206 32.076 28.738 0.221 0.000 1.425 242 Q HN 0.465 nan 8.270 nan 0.000 0.437 243 K N 0.654 121.301 120.400 0.411 0.000 2.639 243 K HA 0.481 4.801 4.320 0.000 0.000 0.279 243 K C -2.288 174.358 176.600 0.078 0.000 0.976 243 K CA -0.626 55.761 56.287 0.168 0.000 0.861 243 K CB 1.381 34.025 32.500 0.240 0.000 1.436 243 K HN 0.727 nan 8.250 nan 0.000 0.400 244 W N 2.139 123.342 121.300 -0.161 0.000 3.213 244 W HA 0.722 5.382 4.660 -0.000 0.000 0.318 244 W C -1.850 174.533 176.519 -0.226 0.000 1.248 244 W CA -1.025 56.104 57.345 -0.359 0.000 1.187 244 W CB 0.698 29.565 29.460 -0.988 0.000 1.403 244 W HN 0.461 nan 8.180 nan 0.000 0.556 245 V N 1.904 121.965 119.914 0.244 0.000 2.789 245 V HA 0.890 5.010 4.120 0.000 0.000 0.311 245 V C -0.889 175.589 176.094 0.641 0.000 1.073 245 V CA -0.325 62.182 62.300 0.345 0.000 0.921 245 V CB 1.361 33.293 31.823 0.181 0.000 1.009 245 V HN 1.068 nan 8.190 nan 0.000 0.426 246 A N 4.716 127.871 122.820 0.557 0.000 2.386 246 A HA 0.977 5.297 4.320 0.000 0.000 0.308 246 A C -1.184 176.342 177.584 -0.097 0.000 1.128 246 A CA -0.531 51.681 52.037 0.291 0.000 0.789 246 A CB 2.159 21.209 19.000 0.083 0.000 1.325 246 A HN 1.658 nan 8.150 nan 0.000 0.437 247 V N 0.679 120.268 119.914 -0.542 0.000 2.971 247 V HA 0.549 4.669 4.120 0.000 0.000 0.309 247 V C -0.807 174.962 176.094 -0.543 0.000 1.130 247 V CA -0.511 61.423 62.300 -0.610 0.000 0.964 247 V CB 2.183 33.420 31.823 -0.976 0.000 1.029 247 V HN 0.859 nan 8.190 nan 0.000 0.427 248 V N 6.001 125.682 119.914 -0.388 0.000 2.649 248 V HA 0.575 4.695 4.120 0.000 0.000 0.292 248 V C -0.023 175.804 176.094 -0.446 0.000 1.055 248 V CA -0.000 62.095 62.300 -0.342 0.000 1.023 248 V CB 1.434 33.117 31.823 -0.233 0.000 0.992 248 V HN 0.659 nan 8.190 nan 0.000 0.480 249 V N 5.363 125.012 119.914 -0.441 0.000 3.012 249 V HA 0.444 4.564 4.120 0.000 0.000 0.307 249 V C -2.607 173.322 176.094 -0.275 0.000 1.166 249 V CA -1.796 60.221 62.300 -0.472 0.000 0.974 249 V CB 2.988 34.381 31.823 -0.716 0.000 1.040 249 V HN 0.751 nan 8.190 nan 0.000 0.428 250 P HA 0.259 nan 4.420 nan 0.000 0.275 250 P C -0.652 176.618 177.300 -0.049 0.000 1.227 250 P CA -0.075 62.978 63.100 -0.079 0.000 0.781 250 P CB 0.569 32.269 31.700 -0.001 0.000 0.906 251 S N 1.922 117.608 115.700 -0.022 0.000 2.516 251 S HA 0.380 4.850 4.470 0.000 0.000 0.282 251 S C 1.454 176.084 174.600 0.050 0.000 1.286 251 S CA 1.156 59.370 58.200 0.023 0.000 1.066 251 S CB -0.601 62.631 63.200 0.054 0.000 0.884 251 S HN 0.875 nan 8.310 nan 0.000 0.491 252 G N 3.102 111.941 108.800 0.065 0.000 2.278 252 G HA2 -0.170 3.790 3.960 0.000 0.000 0.210 252 G HA3 -0.170 3.790 3.960 0.000 0.000 0.210 252 G C 0.580 175.524 174.900 0.074 0.000 1.000 252 G CA -0.311 44.829 45.100 0.066 0.000 0.635 252 G HN 0.564 nan 8.290 nan 0.000 0.495 253 Q N 0.418 120.265 119.800 0.079 0.000 2.319 253 Q HA 0.275 4.615 4.340 0.000 0.000 0.202 253 Q C 1.778 177.890 176.000 0.188 0.000 0.896 253 Q CA 0.734 56.612 55.803 0.126 0.000 0.942 253 Q CB 0.305 29.137 28.738 0.158 0.000 1.083 253 Q HN 0.676 nan 8.270 nan 0.000 0.510 254 E N 0.643 120.917 120.200 0.123 0.000 2.284 254 E HA -0.207 4.143 4.350 0.000 0.000 0.200 254 E C 1.451 178.181 176.600 0.217 0.000 1.008 254 E CA 0.973 57.455 56.400 0.137 0.000 0.829 254 E CB 0.075 29.843 29.700 0.113 0.000 0.744 254 E HN 0.226 nan 8.360 nan 0.000 0.491 255 Q N -0.204 119.699 119.800 0.172 0.000 2.378 255 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 255 Q C 1.556 177.635 176.000 0.133 0.000 0.954 255 Q CA 0.677 56.565 55.803 0.141 0.000 0.901 255 Q CB 0.069 28.863 28.738 0.093 0.000 0.981 255 Q HN 0.373 nan 8.270 nan 0.000 0.483 256 R N -0.554 120.025 120.500 0.131 0.000 2.276 256 R HA 0.019 4.359 4.340 0.000 0.000 0.203 256 R C -0.011 176.222 176.300 -0.113 0.000 1.017 256 R CA 0.360 56.427 56.100 -0.056 0.000 1.010 256 R CB 0.229 30.373 30.300 -0.260 0.000 0.900 256 R HN 0.203 nan 8.270 nan 0.000 0.469 257 Y N 1.068 121.449 120.300 0.134 0.000 2.478 257 Y HA 0.164 4.714 4.550 0.000 0.000 0.329 257 Y C 0.233 176.373 175.900 0.401 0.000 0.967 257 Y CA -0.983 57.269 58.100 0.255 0.000 1.255 257 Y CB 1.307 39.854 38.460 0.146 0.000 1.103 257 Y HN -0.102 nan 8.280 nan 0.000 0.497 258 T N -0.671 114.134 114.554 0.417 0.000 2.856 258 T HA 0.304 4.654 4.350 0.000 0.000 0.292 258 T C -0.059 174.586 174.700 -0.092 0.000 0.980 258 T CA -0.802 61.389 62.100 0.152 0.000 1.091 258 T CB 1.171 70.092 68.868 0.088 0.000 0.936 258 T HN 0.718 nan 8.240 nan 0.000 0.503 259 c N 4.740 123.005 118.600 -0.558 0.000 2.365 259 c HA 0.498 5.068 4.570 0.000 0.000 0.351 259 c C -0.321 173.289 174.090 -0.800 0.000 1.240 259 c CA -0.512 55.289 56.329 -0.881 0.000 2.062 259 c CB -0.668 41.129 42.510 -1.188 0.000 2.387 259 c HN 0.974 nan 8.230 nan 0.000 0.537 260 H N 4.005 122.917 119.070 -0.264 0.000 2.547 260 H HA 0.518 5.074 4.556 0.000 0.000 0.342 260 H C -0.945 174.287 175.328 -0.159 0.000 1.048 260 H CA -0.321 55.637 56.048 -0.150 0.000 1.204 260 H CB 1.841 31.550 29.762 -0.089 0.000 1.493 260 H HN 0.533 nan 8.280 nan 0.000 0.511 261 V N 3.683 123.552 119.914 -0.074 0.000 2.407 261 V HA 0.207 4.327 4.120 0.000 0.000 0.291 261 V C -0.057 176.004 176.094 -0.056 0.000 1.018 261 V CA -0.675 61.565 62.300 -0.100 0.000 0.842 261 V CB 1.976 33.722 31.823 -0.127 0.000 0.996 261 V HN 0.695 nan 8.190 nan 0.000 0.426 262 Q N 3.369 123.135 119.800 -0.058 0.000 2.330 262 Q HA 0.630 4.970 4.340 0.000 0.000 0.269 262 Q C -1.558 174.440 176.000 -0.003 0.000 1.022 262 Q CA -0.626 55.162 55.803 -0.026 0.000 0.796 262 Q CB 1.782 30.502 28.738 -0.030 0.000 1.271 262 Q HN 0.919 nan 8.270 nan 0.000 0.450 263 H N 1.339 120.347 119.070 -0.103 0.000 3.038 263 H HA 0.114 4.670 4.556 0.000 0.000 0.362 263 H C -0.256 175.042 175.328 -0.049 0.000 1.167 263 H CA -0.431 55.553 56.048 -0.107 0.000 1.197 263 H CB 1.797 31.477 29.762 -0.136 0.000 1.840 263 H HN 0.773 nan 8.280 nan 0.000 0.540 264 E N 2.199 122.066 120.200 -0.556 0.000 2.455 264 E HA -0.092 4.258 4.350 0.000 0.000 0.202 264 E C 0.935 177.430 176.600 -0.175 0.000 1.045 264 E CA 1.122 57.315 56.400 -0.345 0.000 0.872 264 E CB -0.084 29.398 29.700 -0.364 0.000 0.792 264 E HN 0.802 nan 8.360 nan 0.000 0.542 265 G N 0.290 109.079 108.800 -0.019 0.000 2.986 265 G HA2 0.197 4.157 3.960 0.000 0.000 0.213 265 G HA3 0.197 4.157 3.960 0.000 0.000 0.213 265 G C 0.056 175.038 174.900 0.138 0.000 1.156 265 G CA -0.128 45.075 45.100 0.171 0.000 0.763 265 G HN 0.088 nan 8.290 nan 0.000 0.547 266 L N -1.767 119.520 121.223 0.106 0.000 2.438 266 L HA 0.568 4.908 4.340 0.000 0.000 0.270 266 L C -3.069 173.824 176.870 0.038 0.000 0.972 266 L CA -2.641 52.242 54.840 0.071 0.000 0.831 266 L CB 1.586 43.689 42.059 0.074 0.000 1.273 266 L HN -0.331 nan 8.230 nan 0.000 0.405 267 P HA 0.100 nan 4.420 nan 0.000 0.263 267 P C -0.640 176.668 177.300 0.014 0.000 1.247 267 P CA -0.405 62.703 63.100 0.012 0.000 0.876 267 P CB 0.115 31.823 31.700 0.012 0.000 0.928 268 K N 5.212 125.617 120.400 0.009 0.000 2.359 268 K HA -0.079 4.241 4.320 0.000 0.000 0.256 268 K C -1.879 174.731 176.600 0.018 0.000 1.194 268 K CA -0.392 55.902 56.287 0.011 0.000 1.234 268 K CB -0.758 31.744 32.500 0.003 0.000 0.776 268 K HN 0.328 nan 8.250 nan 0.000 0.504 269 P HA 0.482 nan 4.420 nan 0.000 0.349 269 P C -0.800 176.519 177.300 0.031 0.000 1.165 269 P CA -0.736 62.378 63.100 0.024 0.000 0.767 269 P CB 0.947 32.658 31.700 0.017 0.000 1.623 270 L N 0.000 121.231 121.223 0.013 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 270 L CB 0.000 42.072 42.059 0.021 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502