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 3brz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQVFDLEGYG AISRAMGGTS SSYYTGNAAL ISNPATLSFA PDGNQFELGL DATA SEQUENCE DVVTTDIKVH XXXGAEAKSS TXXXXXXPYV GPQLSYVAQL DDWRFGAGLF DATA SEQUENCE VSSGLGTEYG SKSFLSQTEN GIQTSFDNSS RLIVLRAPIG FSYQATSKLT DATA SEQUENCE FGASVDLVWT SLNLELLLPS SQVGALTAQG NLSGGLVPSL AGFVGTGGAA DATA SEQUENCE HFSLSXXXXA GGAVDAVGWG GRLGLTYKLT DNTVLGAMYN FKTSVGDLEG DATA SEQUENCE KATLSAISGD GAVLPLDGDI RVKNFEMPAS LTLGLAHQFN ERWVVAADIK DATA SEQUENCE RAYWGDVMDS MNVAFISQLG GIDVALPHRY QDITVASIGT AYKYNNDLTL DATA SEQUENCE RAGYSYAQXX XXXXLILPVI PAYLKRHVTF GGEYDFDKDS RINLAISFGL DATA SEQUENCE RERVXXXXXX XXXXMLRQSH SQINAVVSYS KNF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.073 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 Q N 2.238 122.072 119.800 0.057 0.000 3.247 2 Q HA -0.110 4.231 4.340 0.001 0.000 0.222 2 Q C 0.355 176.458 176.000 0.172 0.000 1.619 2 Q CA 0.736 56.606 55.803 0.112 0.000 0.555 2 Q CB -0.202 28.589 28.738 0.088 0.000 0.929 2 Q HN 0.577 nan 8.270 nan 0.000 0.442 3 V N 5.608 125.639 119.914 0.195 0.000 3.199 3 V HA -0.061 4.060 4.120 0.001 0.000 0.327 3 V C 0.478 176.743 176.094 0.285 0.000 1.237 3 V CA 1.716 64.141 62.300 0.209 0.000 1.415 3 V CB -2.050 29.868 31.823 0.157 0.000 1.084 3 V HN 0.693 nan 8.190 nan 0.000 0.416 4 F N -1.965 117.994 119.950 0.016 0.000 3.131 4 F HA 0.412 4.940 4.527 0.001 0.000 0.281 4 F C -1.733 174.161 175.800 0.157 0.000 1.239 4 F CA -0.492 57.468 58.000 -0.067 0.000 0.991 4 F CB 0.739 39.476 39.000 -0.439 0.000 2.150 4 F HN -0.024 nan 8.300 nan 0.000 0.243 5 D N 1.883 122.380 120.400 0.161 0.000 2.990 5 D HA 0.552 5.193 4.640 0.001 0.000 0.227 5 D C -1.775 174.521 176.300 -0.007 0.000 1.249 5 D CA 0.033 54.106 54.000 0.123 0.000 0.891 5 D CB 2.444 43.272 40.800 0.048 0.000 1.647 5 D HN 0.752 nan 8.370 nan 0.000 0.530 6 L N 1.922 123.145 121.223 0.001 0.000 2.218 6 L HA 0.642 4.983 4.340 0.001 0.000 0.243 6 L C -0.697 176.147 176.870 -0.043 0.000 1.132 6 L CA -0.541 54.298 54.840 -0.001 0.000 1.052 6 L CB 1.865 43.963 42.059 0.065 0.000 1.599 6 L HN 0.434 nan 8.230 nan 0.000 0.468 7 E N -0.937 119.234 120.200 -0.048 0.000 2.378 7 E HA 0.576 4.927 4.350 0.001 0.000 0.265 7 E C -1.316 175.254 176.600 -0.049 0.000 0.932 7 E CA -0.490 55.877 56.400 -0.055 0.000 0.795 7 E CB 1.961 31.628 29.700 -0.054 0.000 1.296 7 E HN 0.886 nan 8.360 nan 0.000 0.438 8 G N 1.971 110.757 108.800 -0.022 0.000 2.860 8 G HA2 -0.217 3.744 3.960 0.001 0.000 0.547 8 G HA3 -0.217 3.744 3.960 0.001 0.000 0.547 8 G C -1.545 173.412 174.900 0.096 0.000 1.103 8 G CA -0.034 45.070 45.100 0.006 0.000 1.126 8 G HN 0.401 nan 8.290 nan 0.000 0.490 9 Y N 1.336 121.585 120.300 -0.084 0.000 2.406 9 Y HA 0.669 5.220 4.550 0.001 0.000 0.340 9 Y C 0.470 176.329 175.900 -0.067 0.000 0.975 9 Y CA -0.002 58.055 58.100 -0.071 0.000 1.056 9 Y CB 2.205 40.608 38.460 -0.095 0.000 1.210 9 Y HN 1.847 nan 8.280 nan 0.000 0.448 10 G N 1.896 110.470 108.800 -0.376 0.000 2.348 10 G HA2 0.223 4.184 3.960 0.001 0.000 0.606 10 G HA3 0.223 4.184 3.960 0.001 0.000 0.606 10 G C -0.164 174.637 174.900 -0.165 0.000 1.466 10 G CA -0.270 44.571 45.100 -0.432 0.000 0.950 10 G HN 1.088 nan 8.290 nan 0.000 0.657 11 A N 0.647 123.381 122.820 -0.143 0.000 1.902 11 A HA 0.118 4.439 4.320 0.001 0.000 0.217 11 A C 2.345 179.919 177.584 -0.017 0.000 1.181 11 A CA 2.455 54.460 52.037 -0.053 0.000 0.623 11 A CB -0.354 18.616 19.000 -0.049 0.000 0.818 11 A HN 1.846 nan 8.150 nan 0.000 0.443 12 I N -2.964 117.590 120.570 -0.027 0.000 3.427 12 I HA 0.060 4.231 4.170 0.001 0.000 0.288 12 I C 2.020 178.174 176.117 0.062 0.000 1.249 12 I CA 1.450 62.769 61.300 0.033 0.000 1.421 12 I CB 0.099 38.131 38.000 0.053 0.000 1.086 12 I HN 0.225 nan 8.210 nan 0.000 0.448 13 S N 1.128 116.832 115.700 0.007 0.000 2.406 13 S HA -0.061 4.410 4.470 0.001 0.000 0.224 13 S C 2.113 176.744 174.600 0.051 0.000 1.030 13 S CA 0.738 58.961 58.200 0.038 0.000 0.958 13 S CB -0.213 62.954 63.200 -0.055 0.000 0.811 13 S HN 0.408 nan 8.310 nan 0.000 0.489 14 R N 1.739 122.256 120.500 0.029 0.000 2.083 14 R HA 0.102 4.443 4.340 0.001 0.000 0.237 14 R C 2.395 178.718 176.300 0.038 0.000 1.137 14 R CA 1.748 57.866 56.100 0.029 0.000 0.951 14 R CB -1.263 29.057 30.300 0.034 0.000 0.851 14 R HN 0.461 nan 8.270 nan 0.000 0.434 15 A N -0.284 122.569 122.820 0.054 0.000 1.978 15 A HA -0.136 4.185 4.320 0.001 0.000 0.220 15 A C 1.600 179.248 177.584 0.108 0.000 1.170 15 A CA 1.586 53.669 52.037 0.077 0.000 0.636 15 A CB -0.373 18.677 19.000 0.083 0.000 0.810 15 A HN 0.310 nan 8.150 nan 0.000 0.448 16 M N -0.468 119.201 119.600 0.115 0.000 3.029 16 M HA 0.259 4.740 4.480 0.001 0.000 0.267 16 M C 1.046 177.422 176.300 0.127 0.000 1.270 16 M CA 0.490 55.868 55.300 0.130 0.000 1.101 16 M CB 0.030 32.715 32.600 0.142 0.000 1.266 16 M HN 0.561 nan 8.290 nan 0.000 0.503 17 G N 0.166 109.030 108.800 0.106 0.000 2.168 17 G HA2 -0.256 3.704 3.960 0.001 0.000 0.257 17 G HA3 -0.256 3.704 3.960 0.001 0.000 0.257 17 G C 0.705 175.630 174.900 0.041 0.000 0.997 17 G CA 0.268 45.418 45.100 0.083 0.000 0.708 17 G HN 0.909 nan 8.290 nan 0.000 0.520 18 G N -1.365 107.459 108.800 0.039 0.000 2.198 18 G HA2 0.110 4.071 3.960 0.001 0.000 0.257 18 G HA3 0.110 4.071 3.960 0.001 0.000 0.257 18 G C 0.581 175.506 174.900 0.043 0.000 1.042 18 G CA 1.236 46.347 45.100 0.018 0.000 0.791 18 G HN 2.361 nan 8.290 nan 0.000 0.502 19 T N -3.148 111.471 114.554 0.108 0.000 2.899 19 T HA 0.788 5.139 4.350 0.001 0.000 0.284 19 T C 0.772 175.541 174.700 0.114 0.000 1.004 19 T CA 0.444 62.637 62.100 0.155 0.000 1.043 19 T CB 2.354 71.372 68.868 0.250 0.000 1.013 19 T HN 0.832 nan 8.240 nan 0.000 0.518 20 S N -0.605 115.107 115.700 0.019 0.000 2.707 20 S HA 0.007 4.478 4.470 0.001 0.000 0.224 20 S C 1.870 176.281 174.600 -0.315 0.000 0.931 20 S CA 0.714 58.743 58.200 -0.284 0.000 1.243 20 S CB -0.962 62.116 63.200 -0.203 0.000 0.949 20 S HN 1.034 nan 8.310 nan 0.000 0.384 21 S N 2.572 118.205 115.700 -0.112 0.000 2.435 21 S HA -0.177 4.294 4.470 0.001 0.000 0.250 21 S C 0.875 175.432 174.600 -0.071 0.000 1.065 21 S CA 2.082 60.237 58.200 -0.075 0.000 1.243 21 S CB -1.123 62.077 63.200 -0.000 0.000 1.158 21 S HN 1.089 nan 8.310 nan 0.000 0.430 22 S N 1.472 117.221 115.700 0.081 0.000 2.665 22 S HA 0.674 5.145 4.470 0.001 0.000 0.230 22 S C -0.462 174.427 174.600 0.481 0.000 1.326 22 S CA -0.458 57.857 58.200 0.191 0.000 1.055 22 S CB -0.558 62.740 63.200 0.165 0.000 1.178 22 S HN 1.127 nan 8.310 nan 0.000 0.489 23 Y N -1.647 118.774 120.300 0.203 0.000 3.066 23 Y HA 0.440 4.991 4.550 0.001 0.000 0.415 23 Y C -2.020 174.091 175.900 0.352 0.000 1.303 23 Y CA -1.931 56.408 58.100 0.398 0.000 1.118 23 Y CB -0.065 38.514 38.460 0.197 0.000 2.734 23 Y HN 0.241 nan 8.280 nan 0.000 0.372 24 Y N 1.572 122.130 120.300 0.430 0.000 2.387 24 Y HA 0.625 5.175 4.550 0.001 0.000 0.330 24 Y C 0.361 176.290 175.900 0.048 0.000 1.133 24 Y CA 0.094 58.293 58.100 0.166 0.000 1.152 24 Y CB 2.143 40.764 38.460 0.269 0.000 1.215 24 Y HN 0.821 nan 8.280 nan 0.000 0.466 25 T N 1.536 115.669 114.554 -0.702 0.000 3.714 25 T HA 0.535 4.886 4.350 0.001 0.000 0.309 25 T C 0.358 174.674 174.700 -0.639 0.000 0.958 25 T CA -0.103 61.680 62.100 -0.529 0.000 1.010 25 T CB -0.732 67.862 68.868 -0.456 0.000 1.202 25 T HN 1.470 nan 8.240 nan 0.000 0.476 26 G N 2.602 110.701 108.800 -1.167 0.000 2.693 26 G HA2 -0.267 3.694 3.960 0.001 0.000 0.226 26 G HA3 -0.267 3.694 3.960 0.001 0.000 0.226 26 G C 0.324 174.989 174.900 -0.391 0.000 1.354 26 G CA -0.143 44.576 45.100 -0.636 0.000 0.873 26 G HN 0.338 nan 8.290 nan 0.000 0.562 27 N N 0.470 119.069 118.700 -0.169 0.000 2.573 27 N HA 0.123 4.864 4.740 0.001 0.000 0.187 27 N C 2.332 177.843 175.510 0.001 0.000 1.107 27 N CA 1.688 54.713 53.050 -0.041 0.000 0.918 27 N CB -0.393 38.100 38.487 0.011 0.000 0.966 27 N HN 1.028 nan 8.380 nan 0.000 0.448 28 A N 0.751 123.501 122.820 -0.117 0.000 2.067 28 A HA 0.115 4.436 4.320 0.001 0.000 0.219 28 A C 2.253 179.653 177.584 -0.306 0.000 1.158 28 A CA 1.219 53.108 52.037 -0.246 0.000 0.661 28 A CB -0.554 18.159 19.000 -0.477 0.000 0.801 28 A HN 0.254 nan 8.150 nan 0.000 0.452 29 A N -0.067 122.592 122.820 -0.268 0.000 2.139 29 A HA -0.119 4.201 4.320 0.001 0.000 0.221 29 A C 1.988 179.450 177.584 -0.203 0.000 1.159 29 A CA 1.404 53.290 52.037 -0.252 0.000 0.662 29 A CB -0.612 18.232 19.000 -0.260 0.000 0.796 29 A HN 0.524 nan 8.150 nan 0.000 0.463 30 L N -1.161 119.948 121.223 -0.191 0.000 2.191 30 L HA -0.070 4.271 4.340 0.001 0.000 0.212 30 L C 1.244 177.965 176.870 -0.249 0.000 1.103 30 L CA 1.057 55.790 54.840 -0.179 0.000 0.769 30 L CB -0.194 41.788 42.059 -0.129 0.000 0.908 30 L HN 0.403 nan 8.230 nan 0.000 0.438 31 I N -2.135 118.240 120.570 -0.325 0.000 3.762 31 I HA 0.056 4.227 4.170 0.001 0.000 0.333 31 I C 1.143 177.167 176.117 -0.156 0.000 1.566 31 I CA 0.046 61.190 61.300 -0.260 0.000 1.129 31 I CB 0.598 38.411 38.000 -0.311 0.000 1.218 31 I HN -0.002 nan 8.210 nan 0.000 0.456 32 S N 0.901 116.500 115.700 -0.167 0.000 3.952 32 S HA 0.234 4.705 4.470 0.001 0.000 0.211 32 S C 0.261 174.777 174.600 -0.140 0.000 1.098 32 S CA 0.022 58.136 58.200 -0.144 0.000 0.954 32 S CB 0.605 63.697 63.200 -0.179 0.000 1.222 32 S HN 0.390 nan 8.310 nan 0.000 0.585 33 N N 0.866 119.467 118.700 -0.165 0.000 2.976 33 N HA 0.256 4.997 4.740 0.001 0.000 0.220 33 N C -2.650 172.762 175.510 -0.165 0.000 1.428 33 N CA -1.112 51.849 53.050 -0.149 0.000 0.748 33 N CB 1.672 40.062 38.487 -0.161 0.000 1.484 33 N HN 0.138 nan 8.380 nan 0.000 0.578 34 P HA -0.193 nan 4.420 nan 0.000 0.219 34 P C 1.129 178.369 177.300 -0.100 0.000 1.144 34 P CA 1.150 64.173 63.100 -0.129 0.000 0.806 34 P CB 0.352 31.949 31.700 -0.172 0.000 0.771 35 A N -0.210 122.544 122.820 -0.111 0.000 1.902 35 A HA -0.149 4.172 4.320 0.001 0.000 0.217 35 A C 2.472 179.906 177.584 -0.249 0.000 1.181 35 A CA 2.316 54.296 52.037 -0.094 0.000 0.623 35 A CB -1.931 17.011 19.000 -0.096 0.000 0.818 35 A HN 0.171 nan 8.150 nan 0.000 0.443 36 T N 0.327 114.666 114.554 -0.359 0.000 2.737 36 T HA -0.155 4.196 4.350 0.001 0.000 0.269 36 T C 1.701 176.179 174.700 -0.371 0.000 1.040 36 T CA 1.450 63.192 62.100 -0.596 0.000 1.142 36 T CB -0.482 68.131 68.868 -0.425 0.000 0.861 36 T HN 0.387 nan 8.240 nan 0.000 0.456 37 L N 0.679 121.818 121.223 -0.139 0.000 2.211 37 L HA -0.202 4.139 4.340 0.001 0.000 0.216 37 L C 2.741 179.710 176.870 0.164 0.000 1.092 37 L CA 1.003 55.881 54.840 0.063 0.000 0.767 37 L CB -0.468 41.632 42.059 0.067 0.000 0.894 37 L HN 0.266 nan 8.230 nan 0.000 0.437 38 S N -0.785 114.957 115.700 0.070 0.000 2.382 38 S HA -0.142 4.329 4.470 0.001 0.000 0.228 38 S C 1.613 176.400 174.600 0.312 0.000 1.027 38 S CA 0.908 59.215 58.200 0.180 0.000 0.991 38 S CB -0.185 63.120 63.200 0.175 0.000 0.823 38 S HN 0.347 nan 8.310 nan 0.000 0.469 39 F N 2.125 122.134 119.950 0.099 0.000 2.583 39 F HA 0.234 4.762 4.527 0.001 0.000 0.297 39 F C 1.435 177.067 175.800 -0.279 0.000 1.131 39 F CA -0.535 57.461 58.000 -0.006 0.000 1.467 39 F CB -1.840 37.215 39.000 0.092 0.000 1.097 39 F HN 0.071 nan 8.300 nan 0.000 0.586 40 A N 1.205 123.973 122.820 -0.087 0.000 2.561 40 A HA 0.168 4.489 4.320 0.001 0.000 0.234 40 A C -2.046 175.368 177.584 -0.283 0.000 1.055 40 A CA -0.855 50.888 52.037 -0.490 0.000 0.756 40 A CB -0.758 18.286 19.000 0.074 0.000 0.986 40 A HN -0.024 nan 8.150 nan 0.000 0.505 41 P HA 0.114 nan 4.420 nan 0.000 0.264 41 P C -0.659 176.605 177.300 -0.060 0.000 1.193 41 P CA 0.189 63.199 63.100 -0.150 0.000 0.763 41 P CB 0.280 31.909 31.700 -0.118 0.000 0.810 42 D N 2.042 122.423 120.400 -0.032 0.000 2.648 42 D HA 0.294 4.935 4.640 0.001 0.000 0.229 42 D C 1.199 177.509 176.300 0.017 0.000 1.119 42 D CA 2.137 56.138 54.000 0.002 0.000 0.850 42 D CB 0.080 40.882 40.800 0.002 0.000 1.169 42 D HN 0.599 nan 8.370 nan 0.000 0.489 43 G N 1.939 110.763 108.800 0.040 0.000 2.265 43 G HA2 -0.057 3.904 3.960 0.001 0.000 0.246 43 G HA3 -0.057 3.904 3.960 0.001 0.000 0.246 43 G C -1.464 173.484 174.900 0.081 0.000 1.299 43 G CA -0.951 44.184 45.100 0.058 0.000 1.117 43 G HN 0.471 nan 8.290 nan 0.000 0.485 44 N N 1.184 119.931 118.700 0.079 0.000 2.491 44 N HA 0.563 5.304 4.740 0.001 0.000 0.274 44 N C -0.320 175.082 175.510 -0.179 0.000 1.023 44 N CA -0.476 52.585 53.050 0.019 0.000 0.902 44 N CB 1.780 40.371 38.487 0.174 0.000 1.267 44 N HN 0.570 nan 8.380 nan 0.000 0.503 45 Q N 0.383 120.068 119.800 -0.192 0.000 2.396 45 Q HA 0.553 4.894 4.340 0.001 0.000 0.221 45 Q C -0.867 174.905 176.000 -0.379 0.000 1.025 45 Q CA -0.050 55.634 55.803 -0.198 0.000 0.946 45 Q CB 0.905 29.613 28.738 -0.050 0.000 1.224 45 Q HN 0.612 nan 8.270 nan 0.000 0.539 46 F N -0.143 119.526 119.950 -0.467 0.000 3.596 46 F HA 0.230 4.758 4.527 0.001 0.000 0.407 46 F C -1.185 174.393 175.800 -0.369 0.000 1.168 46 F CA -0.241 57.486 58.000 -0.457 0.000 1.405 46 F CB 0.709 39.336 39.000 -0.622 0.000 2.272 46 F HN 0.487 nan 8.300 nan 0.000 0.758 47 E N 4.954 124.803 120.200 -0.586 0.000 2.280 47 E HA 0.671 5.022 4.350 0.001 0.000 0.264 47 E C -0.995 175.258 176.600 -0.577 0.000 1.064 47 E CA -0.984 55.129 56.400 -0.478 0.000 0.900 47 E CB 2.172 31.687 29.700 -0.308 0.000 1.123 47 E HN 0.427 nan 8.360 nan 0.000 0.418 48 L N 0.935 121.965 121.223 -0.323 0.000 2.436 48 L HA 0.615 4.956 4.340 0.001 0.000 0.268 48 L C -0.060 176.727 176.870 -0.138 0.000 0.974 48 L CA -0.757 53.944 54.840 -0.231 0.000 0.826 48 L CB 2.053 44.070 42.059 -0.069 0.000 1.291 48 L HN 0.695 nan 8.230 nan 0.000 0.406 49 G N 2.239 110.944 108.800 -0.158 0.000 2.730 49 G HA2 0.769 4.730 3.960 0.001 0.000 0.289 49 G HA3 0.769 4.730 3.960 0.001 0.000 0.289 49 G C -1.811 173.042 174.900 -0.078 0.000 1.341 49 G CA -0.433 44.605 45.100 -0.103 0.000 0.932 49 G HN 0.265 nan 8.290 nan 0.000 0.481 50 L N 1.378 122.574 121.223 -0.045 0.000 2.563 50 L HA 0.356 4.697 4.340 0.001 0.000 0.259 50 L C -0.858 176.005 176.870 -0.012 0.000 1.034 50 L CA -0.685 54.129 54.840 -0.043 0.000 0.899 50 L CB 1.523 43.554 42.059 -0.047 0.000 1.159 50 L HN 0.488 nan 8.230 nan 0.000 0.456 51 D N 1.569 121.978 120.400 0.014 0.000 2.302 51 D HA 0.572 5.213 4.640 0.001 0.000 0.248 51 D C -0.917 175.402 176.300 0.030 0.000 1.094 51 D CA 0.156 54.191 54.000 0.058 0.000 0.897 51 D CB 1.913 42.791 40.800 0.129 0.000 1.200 51 D HN 0.161 nan 8.370 nan 0.000 0.429 52 V N 3.177 123.117 119.914 0.044 0.000 2.777 52 V HA 0.355 4.476 4.120 0.001 0.000 0.306 52 V C -0.161 175.970 176.094 0.062 0.000 1.112 52 V CA -0.843 61.480 62.300 0.039 0.000 0.917 52 V CB 1.987 33.822 31.823 0.019 0.000 1.018 52 V HN 0.410 nan 8.190 nan 0.000 0.426 53 V N 1.345 121.302 119.914 0.072 0.000 3.001 53 V HA 1.049 5.170 4.120 0.001 0.000 0.314 53 V C -0.266 175.875 176.094 0.079 0.000 1.099 53 V CA -0.677 61.674 62.300 0.084 0.000 0.989 53 V CB 2.118 33.996 31.823 0.092 0.000 1.040 53 V HN 1.063 nan 8.190 nan 0.000 0.434 54 T N -1.405 113.198 114.554 0.080 0.000 3.291 54 T HA 0.605 4.955 4.350 0.001 0.000 0.344 54 T C -0.699 174.043 174.700 0.071 0.000 1.293 54 T CA -0.537 61.601 62.100 0.064 0.000 1.108 54 T CB 1.477 70.372 68.868 0.045 0.000 1.231 54 T HN 0.870 nan 8.240 nan 0.000 0.474 55 T N 1.748 116.340 114.554 0.064 0.000 2.885 55 T HA 0.675 5.026 4.350 0.001 0.000 0.285 55 T C -1.156 173.565 174.700 0.035 0.000 1.019 55 T CA -0.719 61.434 62.100 0.087 0.000 1.010 55 T CB 1.630 70.568 68.868 0.117 0.000 1.022 55 T HN 0.663 nan 8.240 nan 0.000 0.466 56 D N 1.699 122.127 120.400 0.046 0.000 2.438 56 D HA 0.431 5.072 4.640 0.001 0.000 0.257 56 D C -0.404 175.910 176.300 0.024 0.000 1.148 56 D CA -0.302 53.694 54.000 -0.006 0.000 0.902 56 D CB 0.392 41.179 40.800 -0.022 0.000 1.062 56 D HN 0.417 nan 8.370 nan 0.000 0.518 57 I N 1.547 122.099 120.570 -0.029 0.000 2.428 57 I HA 0.405 4.576 4.170 0.001 0.000 0.296 57 I C 0.146 176.233 176.117 -0.050 0.000 0.985 57 I CA -0.763 60.543 61.300 0.010 0.000 1.260 57 I CB 1.335 39.341 38.000 0.010 0.000 1.389 57 I HN -0.069 nan 8.210 nan 0.000 0.484 58 K N 4.890 125.289 120.400 -0.002 0.000 2.664 58 K HA 0.477 4.798 4.320 0.001 0.000 0.234 58 K C -1.281 175.273 176.600 -0.077 0.000 0.980 58 K CA -0.371 55.879 56.287 -0.062 0.000 0.996 58 K CB 1.952 34.392 32.500 -0.099 0.000 1.190 58 K HN 0.296 nan 8.250 nan 0.000 0.479 59 V N 2.595 122.536 119.914 0.046 0.000 2.716 59 V HA 0.394 4.515 4.120 0.001 0.000 0.304 59 V C 0.211 176.385 176.094 0.134 0.000 1.053 59 V CA -0.738 61.638 62.300 0.127 0.000 0.984 59 V CB 1.228 33.227 31.823 0.293 0.000 1.021 59 V HN 0.655 nan 8.190 nan 0.000 0.467 65 A N 2.005 124.818 122.820 -0.011 0.000 2.745 65 A HA 0.704 5.025 4.320 0.001 0.000 0.301 65 A C -0.147 177.702 177.584 0.443 0.000 1.188 65 A CA -0.543 51.569 52.037 0.125 0.000 0.746 65 A CB 0.845 19.744 19.000 -0.169 0.000 1.207 65 A HN 0.470 nan 8.150 nan 0.000 0.432 66 E N 0.871 121.322 120.200 0.419 0.000 2.392 66 E HA 0.477 4.828 4.350 0.001 0.000 0.264 66 E C -0.037 176.766 176.600 0.338 0.000 1.024 66 E CA 0.376 57.006 56.400 0.384 0.000 0.903 66 E CB 1.582 31.429 29.700 0.244 0.000 0.963 66 E HN 0.869 nan 8.360 nan 0.000 0.432 67 A N 3.867 126.833 122.820 0.243 0.000 2.547 67 A HA 0.364 4.685 4.320 0.001 0.000 0.279 67 A C -0.602 177.050 177.584 0.114 0.000 1.088 67 A CA -0.729 51.409 52.037 0.169 0.000 0.796 67 A CB 0.784 19.810 19.000 0.043 0.000 1.308 67 A HN 0.429 nan 8.150 nan 0.000 0.415 68 K N 0.586 120.959 120.400 -0.044 0.000 2.166 68 K HA 0.678 4.999 4.320 0.001 0.000 0.245 68 K C -0.257 176.028 176.600 -0.525 0.000 0.967 68 K CA -0.620 55.543 56.287 -0.206 0.000 0.863 68 K CB 2.095 34.529 32.500 -0.110 0.000 1.107 68 K HN 0.501 nan 8.250 nan 0.000 0.436 69 S N 0.827 116.222 115.700 -0.508 0.000 2.461 69 S HA 0.386 4.857 4.470 0.001 0.000 0.322 69 S C -0.288 174.161 174.600 -0.252 0.000 1.063 69 S CA -0.126 57.743 58.200 -0.550 0.000 1.120 69 S CB -0.051 62.824 63.200 -0.543 0.000 0.968 69 S HN 0.728 nan 8.310 nan 0.000 0.467 70 S N 1.946 117.527 115.700 -0.198 0.000 6.756 70 S HA -0.064 4.407 4.470 0.001 0.000 0.065 70 S C 0.491 175.047 174.600 -0.073 0.000 1.337 70 S CA 0.004 58.144 58.200 -0.099 0.000 1.217 70 S CB -1.356 61.800 63.200 -0.073 0.000 1.427 70 S HN 0.724 nan 8.310 nan 0.000 0.516 79 Y N 2.262 122.561 120.300 -0.002 0.000 2.537 79 Y HA 0.416 4.967 4.550 0.002 0.000 0.339 79 Y C -0.143 175.751 175.900 -0.009 0.000 1.066 79 Y CA 0.046 58.140 58.100 -0.010 0.000 1.357 79 Y CB 0.538 38.989 38.460 -0.014 0.000 1.175 79 Y HN 0.253 nan 8.280 nan 0.000 0.525 80 V N 7.287 126.817 119.914 -0.640 0.000 2.384 80 V HA 0.766 4.887 4.120 0.001 0.000 0.287 80 V C -0.005 175.744 176.094 -0.576 0.000 1.020 80 V CA -0.104 61.944 62.300 -0.420 0.000 0.850 80 V CB 0.869 32.536 31.823 -0.259 0.000 0.987 80 V HN 0.945 nan 8.190 nan 0.000 0.436 81 G N 6.696 115.336 108.800 -0.267 0.000 2.388 81 G HA2 0.680 4.641 3.960 0.001 0.000 0.330 81 G HA3 0.680 4.641 3.960 0.001 0.000 0.330 81 G C -2.943 171.902 174.900 -0.091 0.000 1.142 81 G CA -1.542 43.471 45.100 -0.146 0.000 0.908 81 G HN 0.618 nan 8.290 nan 0.000 0.473 82 P HA 0.145 nan 4.420 nan 0.000 0.281 82 P C -0.067 177.142 177.300 -0.151 0.000 1.274 82 P CA 0.065 63.094 63.100 -0.117 0.000 0.794 82 P CB 0.475 32.105 31.700 -0.116 0.000 1.201 83 Q N -1.493 118.155 119.800 -0.254 0.000 2.407 83 Q HA 0.140 4.481 4.340 0.001 0.000 0.231 83 Q C -1.054 174.607 176.000 -0.565 0.000 0.668 83 Q CA -0.036 55.490 55.803 -0.462 0.000 1.042 83 Q CB -0.348 28.184 28.738 -0.343 0.000 1.413 83 Q HN 0.326 nan 8.270 nan 0.000 0.350 84 L N 2.487 123.441 121.223 -0.449 0.000 2.530 84 L HA 0.190 4.531 4.340 0.001 0.000 0.273 84 L C 0.356 176.948 176.870 -0.464 0.000 1.141 84 L CA 0.547 55.123 54.840 -0.440 0.000 0.905 84 L CB 0.017 41.941 42.059 -0.225 0.000 1.202 84 L HN 0.223 nan 8.230 nan 0.000 0.473 85 S N 3.077 118.456 115.700 -0.535 0.000 2.595 85 S HA 0.676 5.147 4.470 0.001 0.000 0.281 85 S C -1.200 173.307 174.600 -0.154 0.000 1.117 85 S CA -0.862 57.176 58.200 -0.270 0.000 0.873 85 S CB 2.258 65.328 63.200 -0.217 0.000 1.108 85 S HN 0.466 nan 8.310 nan 0.000 0.477 86 Y N 0.341 120.632 120.300 -0.015 0.000 2.479 86 Y HA 0.600 5.150 4.550 0.001 0.000 0.338 86 Y C -1.847 174.139 175.900 0.143 0.000 1.055 86 Y CA -0.939 57.242 58.100 0.136 0.000 1.023 86 Y CB 1.806 40.444 38.460 0.297 0.000 1.287 86 Y HN 0.663 nan 8.280 nan 0.000 0.447 87 V N 6.003 126.145 119.914 0.380 0.000 2.380 87 V HA 0.550 4.670 4.120 0.001 0.000 0.272 87 V C 0.091 176.417 176.094 0.387 0.000 1.011 87 V CA -0.517 62.001 62.300 0.364 0.000 0.826 87 V CB 0.696 32.646 31.823 0.212 0.000 1.040 87 V HN 0.890 nan 8.190 nan 0.000 0.441 88 A N 3.626 126.785 122.820 0.566 0.000 2.366 88 A HA 0.619 4.940 4.320 0.001 0.000 0.249 88 A C -0.012 177.710 177.584 0.230 0.000 1.084 88 A CA -0.036 52.279 52.037 0.463 0.000 0.794 88 A CB 0.732 19.977 19.000 0.408 0.000 1.034 88 A HN 0.784 nan 8.150 nan 0.000 0.491 89 Q N -0.139 119.753 119.800 0.152 0.000 2.348 89 Q HA 0.652 4.993 4.340 0.001 0.000 0.271 89 Q C -2.022 173.986 176.000 0.013 0.000 1.067 89 Q CA -0.760 55.080 55.803 0.063 0.000 0.839 89 Q CB 1.612 30.397 28.738 0.078 0.000 1.354 89 Q HN 0.770 nan 8.270 nan 0.000 0.447 90 L N 4.688 125.888 121.223 -0.040 0.000 2.752 90 L HA 0.220 4.561 4.340 0.001 0.000 0.257 90 L C -1.790 175.106 176.870 0.043 0.000 0.968 90 L CA -0.333 54.497 54.840 -0.016 0.000 0.953 90 L CB 1.203 43.207 42.059 -0.092 0.000 1.286 90 L HN 0.931 nan 8.230 nan 0.000 0.443 91 D N 2.627 123.060 120.400 0.055 0.000 5.835 91 D HA -0.248 4.392 4.640 0.001 0.000 0.096 91 D C 0.419 176.773 176.300 0.090 0.000 0.957 91 D CA 1.435 55.469 54.000 0.057 0.000 0.635 91 D CB 0.202 41.020 40.800 0.030 0.000 1.290 91 D HN 0.754 nan 8.370 nan 0.000 0.714 92 D N -0.220 120.225 120.400 0.075 0.000 2.729 92 D HA -0.222 4.419 4.640 0.001 0.000 0.190 92 D C -0.449 176.022 176.300 0.285 0.000 1.089 92 D CA 1.740 55.785 54.000 0.074 0.000 1.041 92 D CB -0.837 39.959 40.800 -0.006 0.000 1.112 92 D HN 0.621 nan 8.370 nan 0.000 0.413 93 W N 1.900 123.237 121.300 0.062 0.000 2.318 93 W HA 0.431 5.092 4.660 0.002 0.000 0.315 93 W C 0.285 176.636 176.519 -0.281 0.000 1.033 93 W CA -0.680 56.629 57.345 -0.060 0.000 1.275 93 W CB 0.574 29.857 29.460 -0.295 0.000 1.250 93 W HN -0.236 nan 8.180 nan 0.000 0.421 94 R N 4.222 124.819 120.500 0.162 0.000 2.346 94 R HA 0.521 4.862 4.340 0.001 0.000 0.311 94 R C -0.873 175.618 176.300 0.319 0.000 0.983 94 R CA -0.635 55.545 56.100 0.132 0.000 0.880 94 R CB 1.446 31.891 30.300 0.242 0.000 1.100 94 R HN 0.338 nan 8.270 nan 0.000 0.453 95 F N 0.724 120.776 119.950 0.170 0.000 2.477 95 F HA 0.498 5.026 4.527 0.001 0.000 0.335 95 F C 0.729 176.624 175.800 0.158 0.000 1.130 95 F CA -1.037 57.037 58.000 0.123 0.000 0.948 95 F CB 2.523 41.544 39.000 0.035 0.000 1.154 95 F HN 0.583 nan 8.300 nan 0.000 0.439 96 G N 1.519 110.513 108.800 0.323 0.000 2.605 96 G HA2 0.807 4.768 3.960 0.001 0.000 0.296 96 G HA3 0.807 4.768 3.960 0.001 0.000 0.296 96 G C -2.009 172.990 174.900 0.164 0.000 1.304 96 G CA -1.027 44.222 45.100 0.249 0.000 0.941 96 G HN 0.830 nan 8.290 nan 0.000 0.475 97 A N -0.554 122.372 122.820 0.176 0.000 2.491 97 A HA 0.897 5.218 4.320 0.001 0.000 0.293 97 A C -0.241 177.447 177.584 0.174 0.000 1.047 97 A CA 0.131 52.249 52.037 0.135 0.000 0.735 97 A CB 1.473 20.521 19.000 0.080 0.000 1.281 97 A HN 2.046 nan 8.150 nan 0.000 0.398 98 G N 0.398 109.350 108.800 0.253 0.000 2.690 98 G HA2 0.634 4.595 3.960 0.001 0.000 0.291 98 G HA3 0.634 4.595 3.960 0.001 0.000 0.291 98 G C -1.404 173.663 174.900 0.279 0.000 1.403 98 G CA -0.701 44.540 45.100 0.234 0.000 0.864 98 G HN 0.764 nan 8.290 nan 0.000 0.480 99 L N -0.128 121.053 121.223 -0.071 0.000 2.325 99 L HA 0.656 4.997 4.340 0.001 0.000 0.278 99 L C -1.180 175.588 176.870 -0.171 0.000 1.023 99 L CA -0.695 54.157 54.840 0.020 0.000 0.811 99 L CB 1.712 43.732 42.059 -0.066 0.000 1.249 99 L HN 0.369 nan 8.230 nan 0.000 0.431 100 F N 1.931 121.880 119.950 -0.001 0.000 2.949 100 F HA 0.337 4.865 4.527 0.002 0.000 0.376 100 F C -0.106 175.697 175.800 0.005 0.000 1.205 100 F CA -0.631 57.405 58.000 0.059 0.000 1.155 100 F CB 1.203 40.324 39.000 0.202 0.000 1.495 100 F HN -0.000 nan 8.300 nan 0.000 0.551 101 V N 2.228 122.199 119.914 0.094 0.000 2.834 101 V HA 0.759 4.879 4.120 0.001 0.000 0.301 101 V C 0.114 176.256 176.094 0.080 0.000 1.066 101 V CA -0.292 62.034 62.300 0.044 0.000 1.052 101 V CB 1.725 33.562 31.823 0.024 0.000 1.021 101 V HN 0.783 nan 8.190 nan 0.000 0.480 102 S N 2.061 117.801 115.700 0.067 0.000 2.580 102 S HA 0.545 5.016 4.470 0.001 0.000 0.281 102 S C -0.849 173.788 174.600 0.061 0.000 1.129 102 S CA -0.738 57.501 58.200 0.066 0.000 0.862 102 S CB 1.591 64.762 63.200 -0.049 0.000 1.090 102 S HN 0.573 nan 8.310 nan 0.000 0.451 103 S N 0.204 115.972 115.700 0.114 0.000 2.677 103 S HA 0.972 5.443 4.470 0.001 0.000 0.290 103 S C 1.110 175.739 174.600 0.049 0.000 1.124 103 S CA -0.143 58.102 58.200 0.075 0.000 1.017 103 S CB 1.074 64.369 63.200 0.158 0.000 1.215 103 S HN 1.866 nan 8.310 nan 0.000 0.524 104 G N -0.804 108.030 108.800 0.057 0.000 3.847 104 G HA2 0.054 4.015 3.960 0.001 0.000 0.189 104 G HA3 0.054 4.015 3.960 0.001 0.000 0.189 104 G C -0.604 174.346 174.900 0.083 0.000 0.907 104 G CA -0.469 44.674 45.100 0.072 0.000 0.893 104 G HN 0.483 nan 8.290 nan 0.000 0.379 105 L N 2.117 123.379 121.223 0.065 0.000 2.265 105 L HA 0.703 5.044 4.340 0.001 0.000 0.289 105 L C -0.150 176.747 176.870 0.044 0.000 1.033 105 L CA -0.205 54.672 54.840 0.062 0.000 0.814 105 L CB 1.289 43.388 42.059 0.066 0.000 1.203 105 L HN 0.270 nan 8.230 nan 0.000 0.423 106 G N 2.015 110.845 108.800 0.050 0.000 2.608 106 G HA2 0.509 4.470 3.960 0.001 0.000 0.285 106 G HA3 0.509 4.470 3.960 0.001 0.000 0.285 106 G C -1.015 173.910 174.900 0.042 0.000 1.407 106 G CA -0.201 44.926 45.100 0.045 0.000 1.276 106 G HN 0.534 nan 8.290 nan 0.000 0.587 107 T N -1.187 113.398 114.554 0.052 0.000 2.923 107 T HA 0.726 5.077 4.350 0.001 0.000 0.311 107 T C -1.114 173.628 174.700 0.072 0.000 1.183 107 T CA -0.838 61.299 62.100 0.062 0.000 1.020 107 T CB 2.757 71.752 68.868 0.211 0.000 1.165 107 T HN 0.548 nan 8.240 nan 0.000 0.482 108 E N 1.067 121.270 120.200 0.005 0.000 3.191 108 E HA 0.307 4.658 4.350 0.001 0.000 0.303 108 E C -0.959 175.633 176.600 -0.012 0.000 1.197 108 E CA -0.619 55.803 56.400 0.037 0.000 0.901 108 E CB -0.346 29.360 29.700 0.010 0.000 1.446 108 E HN 0.685 nan 8.360 nan 0.000 0.385 109 Y N 1.407 121.690 120.300 -0.027 0.000 2.352 109 Y HA 0.231 4.782 4.550 0.002 0.000 0.292 109 Y C 1.656 177.536 175.900 -0.033 0.000 1.136 109 Y CA 1.292 59.363 58.100 -0.048 0.000 1.227 109 Y CB -0.088 38.318 38.460 -0.090 0.000 0.991 109 Y HN 0.579 nan 8.280 nan 0.000 0.545 110 G N -0.049 108.837 108.800 0.143 0.000 2.880 110 G HA2 -0.219 3.742 3.960 0.001 0.000 0.617 110 G HA3 -0.219 3.742 3.960 0.001 0.000 0.617 110 G C -0.071 174.877 174.900 0.080 0.000 1.493 110 G CA -0.241 44.911 45.100 0.086 0.000 0.916 110 G HN 0.624 nan 8.290 nan 0.000 0.553 111 S N 0.525 116.259 115.700 0.057 0.000 2.681 111 S HA 0.714 5.185 4.470 0.001 0.000 0.313 111 S C 0.574 175.190 174.600 0.027 0.000 1.137 111 S CA 0.291 58.518 58.200 0.045 0.000 1.045 111 S CB 1.576 64.789 63.200 0.021 0.000 1.208 111 S HN 0.818 nan 8.310 nan 0.000 0.523 112 K N 0.602 121.021 120.400 0.031 0.000 2.469 112 K HA 0.176 4.497 4.320 0.001 0.000 0.143 112 K C 0.543 177.165 176.600 0.038 0.000 2.062 112 K CA 0.105 56.410 56.287 0.031 0.000 1.292 112 K CB 0.124 32.641 32.500 0.029 0.000 2.267 112 K HN 0.545 nan 8.250 nan 0.000 0.535 113 S N 0.548 116.257 115.700 0.014 0.000 2.624 113 S HA 0.194 4.665 4.470 0.001 0.000 0.263 113 S C 1.467 176.033 174.600 -0.056 0.000 1.287 113 S CA -0.255 57.935 58.200 -0.016 0.000 0.990 113 S CB 0.262 63.393 63.200 -0.115 0.000 0.950 113 S HN 0.202 nan 8.310 nan 0.000 0.561 114 F N 1.594 121.580 119.950 0.061 0.000 2.287 114 F HA -0.060 4.468 4.527 0.002 0.000 0.301 114 F C 1.373 177.188 175.800 0.025 0.000 1.069 114 F CA 0.807 58.831 58.000 0.041 0.000 1.372 114 F CB -0.532 38.491 39.000 0.038 0.000 1.056 114 F HN 0.329 nan 8.300 nan 0.000 0.523 115 L N 0.176 121.011 121.223 -0.645 0.000 2.450 115 L HA -0.098 4.243 4.340 0.001 0.000 0.224 115 L C 1.749 178.549 176.870 -0.116 0.000 1.149 115 L CA 1.288 55.889 54.840 -0.399 0.000 0.816 115 L CB -1.665 40.058 42.059 -0.560 0.000 0.932 115 L HN 0.340 nan 8.230 nan 0.000 0.449 116 S N -1.879 113.792 115.700 -0.048 0.000 2.539 116 S HA 0.110 4.581 4.470 0.001 0.000 0.221 116 S C 0.833 175.481 174.600 0.081 0.000 0.987 116 S CA -0.225 58.007 58.200 0.054 0.000 0.929 116 S CB 0.478 63.716 63.200 0.062 0.000 0.832 116 S HN 0.392 nan 8.310 nan 0.000 0.492 117 Q N 2.583 122.437 119.800 0.089 0.000 2.344 117 Q HA 0.212 4.553 4.340 0.001 0.000 0.253 117 Q C -0.258 175.791 176.000 0.082 0.000 1.050 117 Q CA 0.076 55.941 55.803 0.103 0.000 0.912 117 Q CB 0.508 29.338 28.738 0.153 0.000 1.258 117 Q HN 0.187 nan 8.270 nan 0.000 0.443 118 T N 2.558 117.147 114.554 0.058 0.000 2.734 118 T HA -0.007 4.343 4.350 0.001 0.000 0.314 118 T C 0.357 175.071 174.700 0.023 0.000 1.057 118 T CA -0.486 61.631 62.100 0.028 0.000 1.047 118 T CB 0.500 69.373 68.868 0.008 0.000 0.991 118 T HN 0.444 nan 8.240 nan 0.000 0.540 119 E N 1.983 122.186 120.200 0.004 0.000 2.458 119 E HA -0.055 4.296 4.350 0.001 0.000 0.264 119 E C 0.679 177.279 176.600 0.001 0.000 1.097 119 E CA 0.287 56.688 56.400 0.002 0.000 0.973 119 E CB 0.106 29.798 29.700 -0.012 0.000 0.963 119 E HN 0.667 nan 8.360 nan 0.000 0.451 120 N N -0.079 118.623 118.700 0.002 0.000 2.818 120 N HA -0.173 4.568 4.740 0.001 0.000 0.250 120 N C 0.569 176.086 175.510 0.012 0.000 1.108 120 N CA 0.917 53.968 53.050 0.001 0.000 0.745 120 N CB -1.999 36.484 38.487 -0.006 0.000 1.104 120 N HN 0.752 nan 8.380 nan 0.000 0.557 121 G N -0.103 108.711 108.800 0.023 0.000 2.450 121 G HA2 -0.302 3.658 3.960 0.001 0.000 0.302 121 G HA3 -0.302 3.658 3.960 0.001 0.000 0.302 121 G C 0.126 175.049 174.900 0.039 0.000 0.957 121 G CA 0.550 45.674 45.100 0.039 0.000 1.005 121 G HN 0.537 nan 8.290 nan 0.000 0.514 122 I N 0.151 120.741 120.570 0.033 0.000 2.342 122 I HA 0.208 4.379 4.170 0.001 0.000 0.291 122 I C 0.488 176.631 176.117 0.043 0.000 1.010 122 I CA -1.019 60.299 61.300 0.029 0.000 1.308 122 I CB 1.381 39.390 38.000 0.015 0.000 1.400 122 I HN 0.085 nan 8.210 nan 0.000 0.488 123 Q N 4.950 124.775 119.800 0.041 0.000 2.300 123 Q HA 0.117 4.458 4.340 0.001 0.000 0.262 123 Q C 0.604 176.630 176.000 0.043 0.000 1.109 123 Q CA 0.008 55.838 55.803 0.045 0.000 0.905 123 Q CB 0.452 29.211 28.738 0.034 0.000 1.280 123 Q HN 0.782 nan 8.270 nan 0.000 0.426 124 T N -1.588 113.012 114.554 0.076 0.000 2.847 124 T HA 0.236 4.587 4.350 0.001 0.000 0.279 124 T C 0.718 175.434 174.700 0.026 0.000 0.984 124 T CA -0.611 61.550 62.100 0.102 0.000 0.988 124 T CB 1.242 70.292 68.868 0.303 0.000 1.040 124 T HN 0.312 nan 8.240 nan 0.000 0.528 125 S N 0.588 116.209 115.700 -0.131 0.000 2.552 125 S HA 0.343 4.814 4.470 0.001 0.000 0.246 125 S C -0.777 173.625 174.600 -0.331 0.000 1.019 125 S CA -0.998 57.076 58.200 -0.209 0.000 1.045 125 S CB -1.216 61.831 63.200 -0.255 0.000 0.784 125 S HN 0.533 nan 8.310 nan 0.000 0.453 126 F N 1.670 121.569 119.950 -0.086 0.000 2.394 126 F HA 0.399 4.927 4.527 0.002 0.000 0.340 126 F C 0.718 176.520 175.800 0.003 0.000 1.105 126 F CA -0.925 56.988 58.000 -0.146 0.000 1.124 126 F CB 0.784 39.592 39.000 -0.320 0.000 1.145 126 F HN 0.140 nan 8.300 nan 0.000 0.505 127 D N 1.837 122.388 120.400 0.251 0.000 2.341 127 D HA 0.123 4.764 4.640 0.001 0.000 0.245 127 D C -0.727 175.745 176.300 0.286 0.000 1.106 127 D CA 0.016 54.150 54.000 0.222 0.000 0.905 127 D CB 0.548 41.445 40.800 0.163 0.000 1.202 127 D HN 0.322 nan 8.370 nan 0.000 0.426 128 N N 1.740 120.540 118.700 0.166 0.000 2.569 128 N HA 0.309 5.050 4.740 0.001 0.000 0.254 128 N C -1.443 174.147 175.510 0.133 0.000 1.004 128 N CA -0.322 52.783 53.050 0.092 0.000 0.904 128 N CB 1.223 39.697 38.487 -0.023 0.000 1.165 128 N HN 0.448 nan 8.380 nan 0.000 0.513 129 S N 0.296 116.055 115.700 0.099 0.000 2.596 129 S HA 0.786 5.257 4.470 0.001 0.000 0.270 129 S C -0.795 173.841 174.600 0.061 0.000 1.155 129 S CA -0.678 57.587 58.200 0.107 0.000 0.827 129 S CB 1.908 65.165 63.200 0.095 0.000 1.130 129 S HN 0.368 nan 8.310 nan 0.000 0.467 130 S N 0.278 116.013 115.700 0.059 0.000 2.570 130 S HA 0.845 5.315 4.470 0.001 0.000 0.270 130 S C -1.084 173.529 174.600 0.022 0.000 1.149 130 S CA -0.978 57.240 58.200 0.031 0.000 0.837 130 S CB 1.950 65.166 63.200 0.026 0.000 1.124 130 S HN 1.257 nan 8.310 nan 0.000 0.465 131 R N 1.277 121.777 120.500 -0.000 0.000 2.792 131 R HA 0.405 4.746 4.340 0.001 0.000 0.285 131 R C -2.314 173.952 176.300 -0.057 0.000 1.207 131 R CA -0.482 55.600 56.100 -0.031 0.000 1.091 131 R CB 0.796 31.061 30.300 -0.058 0.000 1.263 131 R HN 0.856 nan 8.270 nan 0.000 0.403 132 L N 6.612 127.808 121.223 -0.045 0.000 2.296 132 L HA 0.610 4.951 4.340 0.001 0.000 0.286 132 L C -1.010 175.791 176.870 -0.115 0.000 1.023 132 L CA -0.826 53.981 54.840 -0.055 0.000 0.812 132 L CB 1.279 43.354 42.059 0.028 0.000 1.223 132 L HN 0.671 nan 8.230 nan 0.000 0.421 133 I N 5.203 125.666 120.570 -0.178 0.000 2.433 133 I HA 0.440 4.611 4.170 0.001 0.000 0.292 133 I C -0.823 175.183 176.117 -0.186 0.000 1.001 133 I CA -0.799 60.362 61.300 -0.232 0.000 1.119 133 I CB 2.178 39.930 38.000 -0.413 0.000 1.289 133 I HN 0.260 nan 8.210 nan 0.000 0.438 134 V N 6.157 125.982 119.914 -0.147 0.000 2.588 134 V HA 0.426 4.547 4.120 0.001 0.000 0.304 134 V C -0.631 175.389 176.094 -0.124 0.000 1.042 134 V CA -0.779 61.442 62.300 -0.131 0.000 0.877 134 V CB 1.929 33.689 31.823 -0.105 0.000 0.996 134 V HN 0.495 nan 8.190 nan 0.000 0.425 135 L N 4.831 125.970 121.223 -0.140 0.000 2.301 135 L HA 0.630 4.971 4.340 0.001 0.000 0.278 135 L C 0.075 176.937 176.870 -0.012 0.000 1.022 135 L CA -0.099 54.677 54.840 -0.107 0.000 0.854 135 L CB 0.776 42.672 42.059 -0.272 0.000 1.226 135 L HN 0.635 nan 8.230 nan 0.000 0.429 136 R N 3.457 123.971 120.500 0.022 0.000 2.560 136 R HA 0.822 5.163 4.340 0.001 0.000 0.270 136 R C -0.645 175.710 176.300 0.092 0.000 1.074 136 R CA 0.015 56.119 56.100 0.007 0.000 1.140 136 R CB 1.265 31.525 30.300 -0.067 0.000 1.073 136 R HN 0.809 nan 8.270 nan 0.000 0.527 137 A N 4.046 126.877 122.820 0.018 0.000 2.684 137 A HA 0.417 4.738 4.320 0.001 0.000 0.289 137 A C -2.675 174.879 177.584 -0.050 0.000 1.139 137 A CA -1.373 50.702 52.037 0.062 0.000 0.793 137 A CB 1.272 20.293 19.000 0.036 0.000 1.334 137 A HN 0.396 nan 8.150 nan 0.000 0.408 138 P HA 0.804 nan 4.420 nan 0.000 0.283 138 P C -0.668 176.607 177.300 -0.043 0.000 1.278 138 P CA -0.653 62.393 63.100 -0.090 0.000 0.834 138 P CB 1.161 32.778 31.700 -0.138 0.000 1.150 139 I N -0.123 120.407 120.570 -0.067 0.000 2.637 139 I HA 0.501 4.672 4.170 0.001 0.000 0.285 139 I C 0.088 176.178 176.117 -0.043 0.000 1.222 139 I CA -0.096 61.180 61.300 -0.040 0.000 1.067 139 I CB 1.688 39.652 38.000 -0.060 0.000 1.279 139 I HN 0.537 nan 8.210 nan 0.000 0.441 140 G N 4.990 113.783 108.800 -0.013 0.000 3.000 140 G HA2 0.853 4.814 3.960 0.001 0.000 0.170 140 G HA3 0.853 4.814 3.960 0.001 0.000 0.170 140 G C -1.322 173.657 174.900 0.133 0.000 1.160 140 G CA -0.317 44.765 45.100 -0.030 0.000 0.945 140 G HN 0.607 nan 8.290 nan 0.000 0.593 141 F N -2.101 117.894 119.950 0.075 0.000 3.032 141 F HA 0.782 5.310 4.527 0.001 0.000 0.331 141 F C -1.129 174.798 175.800 0.211 0.000 1.125 141 F CA -0.846 57.269 58.000 0.192 0.000 0.873 141 F CB 1.143 40.268 39.000 0.208 0.000 1.374 141 F HN 0.828 nan 8.300 nan 0.000 0.452 142 S N 0.467 116.545 115.700 0.630 0.000 2.549 142 S HA 0.759 5.230 4.470 0.001 0.000 0.280 142 S C -2.449 172.634 174.600 0.805 0.000 1.109 142 S CA -0.495 58.012 58.200 0.512 0.000 0.905 142 S CB 1.511 64.872 63.200 0.268 0.000 1.081 142 S HN 1.208 nan 8.310 nan 0.000 0.477 143 Y N 2.476 123.133 120.300 0.594 0.000 2.433 143 Y HA 0.463 5.014 4.550 0.001 0.000 0.337 143 Y C -1.054 175.075 175.900 0.382 0.000 1.026 143 Y CA -0.603 57.833 58.100 0.561 0.000 1.037 143 Y CB 1.588 40.451 38.460 0.671 0.000 1.245 143 Y HN 0.559 nan 8.280 nan 0.000 0.443 144 Q N 4.872 124.441 119.800 -0.385 0.000 2.377 144 Q HA 0.473 4.814 4.340 0.001 0.000 0.249 144 Q C -0.005 175.523 176.000 -0.787 0.000 1.005 144 Q CA 0.268 55.843 55.803 -0.380 0.000 0.912 144 Q CB 1.822 30.470 28.738 -0.149 0.000 1.223 144 Q HN 0.933 nan 8.270 nan 0.000 0.459 145 A N 2.359 124.942 122.820 -0.396 0.000 2.014 145 A HA 0.019 4.340 4.320 0.001 0.000 0.210 145 A C 1.247 178.815 177.584 -0.027 0.000 1.188 145 A CA 1.222 53.150 52.037 -0.182 0.000 0.731 145 A CB 0.621 19.776 19.000 0.257 0.000 0.858 145 A HN 0.611 nan 8.150 nan 0.000 0.464 146 T N -2.005 112.553 114.554 0.007 0.000 4.469 146 T HA 0.241 4.592 4.350 0.001 0.000 0.289 146 T C 0.308 175.027 174.700 0.032 0.000 0.921 146 T CA 1.115 63.230 62.100 0.026 0.000 1.040 146 T CB -1.425 67.481 68.868 0.063 0.000 0.995 146 T HN 1.605 nan 8.240 nan 0.000 0.461 147 S N 0.332 116.038 115.700 0.011 0.000 3.364 147 S HA -0.262 4.209 4.470 0.001 0.000 0.361 147 S C 0.717 175.339 174.600 0.036 0.000 1.107 147 S CA 1.900 60.108 58.200 0.012 0.000 1.029 147 S CB -2.112 61.083 63.200 -0.008 0.000 0.912 147 S HN 0.870 nan 8.310 nan 0.000 0.513 148 K N -1.456 118.993 120.400 0.082 0.000 2.948 148 K HA 0.330 4.651 4.320 0.001 0.000 0.182 148 K C -0.115 176.598 176.600 0.187 0.000 1.750 148 K CA -0.133 56.247 56.287 0.155 0.000 1.390 148 K CB 0.337 32.984 32.500 0.246 0.000 1.986 148 K HN 0.314 nan 8.250 nan 0.000 0.628 149 L N 3.523 124.805 121.223 0.098 0.000 2.264 149 L HA 0.320 4.660 4.340 0.001 0.000 0.289 149 L C -0.286 176.545 176.870 -0.065 0.000 1.044 149 L CA 0.011 54.821 54.840 -0.049 0.000 0.807 149 L CB 1.380 43.393 42.059 -0.076 0.000 1.192 149 L HN 0.257 nan 8.230 nan 0.000 0.425 150 T N 0.258 114.721 114.554 -0.152 0.000 2.840 150 T HA 0.622 4.973 4.350 0.001 0.000 0.287 150 T C -0.602 174.034 174.700 -0.107 0.000 0.991 150 T CA -0.545 61.551 62.100 -0.007 0.000 0.964 150 T CB 0.985 69.877 68.868 0.039 0.000 0.954 150 T HN 0.104 nan 8.240 nan 0.000 0.438 151 F N 1.337 121.423 119.950 0.227 0.000 2.483 151 F HA 0.895 5.423 4.527 0.001 0.000 0.329 151 F C 1.041 176.987 175.800 0.244 0.000 1.064 151 F CA -0.418 57.728 58.000 0.244 0.000 0.986 151 F CB 2.350 41.559 39.000 0.350 0.000 1.218 151 F HN 1.119 nan 8.300 nan 0.000 0.484 152 G N -0.089 108.862 108.800 0.252 0.000 2.596 152 G HA2 0.686 4.647 3.960 0.001 0.000 0.296 152 G HA3 0.686 4.647 3.960 0.001 0.000 0.296 152 G C -2.282 172.444 174.900 -0.290 0.000 1.513 152 G CA -0.259 44.770 45.100 -0.118 0.000 0.851 152 G HN 0.979 nan 8.290 nan 0.000 0.548 153 A N 0.048 122.453 122.820 -0.693 0.000 2.610 153 A HA 1.035 5.356 4.320 0.001 0.000 0.291 153 A C -0.315 177.021 177.584 -0.414 0.000 1.086 153 A CA 0.096 51.891 52.037 -0.404 0.000 0.677 153 A CB 1.556 20.414 19.000 -0.236 0.000 1.278 153 A HN 2.415 nan 8.150 nan 0.000 0.414 154 S N -0.879 114.701 115.700 -0.200 0.000 2.537 154 S HA 0.706 5.177 4.470 0.001 0.000 0.271 154 S C -1.555 172.986 174.600 -0.098 0.000 1.148 154 S CA -0.672 57.441 58.200 -0.145 0.000 0.868 154 S CB 1.348 64.464 63.200 -0.140 0.000 1.115 154 S HN 1.480 nan 8.310 nan 0.000 0.461 155 V N 2.850 122.712 119.914 -0.086 0.000 2.444 155 V HA 0.587 4.708 4.120 0.001 0.000 0.294 155 V C -1.411 174.565 176.094 -0.196 0.000 1.022 155 V CA -0.425 61.827 62.300 -0.080 0.000 0.850 155 V CB 1.532 33.372 31.823 0.028 0.000 0.992 155 V HN 1.069 nan 8.190 nan 0.000 0.426 156 D N 4.441 124.689 120.400 -0.253 0.000 2.340 156 D HA 0.404 5.045 4.640 0.001 0.000 0.240 156 D C -0.456 175.491 176.300 -0.588 0.000 1.001 156 D CA -0.696 53.096 54.000 -0.345 0.000 0.888 156 D CB 2.493 43.164 40.800 -0.213 0.000 1.310 156 D HN 0.451 nan 8.370 nan 0.000 0.474 157 L N 1.159 122.033 121.223 -0.582 0.000 2.257 157 L HA 0.463 4.804 4.340 0.001 0.000 0.290 157 L C -1.197 175.522 176.870 -0.251 0.000 1.044 157 L CA -0.645 53.810 54.840 -0.642 0.000 0.810 157 L CB 0.824 42.596 42.059 -0.478 0.000 1.193 157 L HN 0.193 nan 8.230 nan 0.000 0.425 158 V N 4.971 124.786 119.914 -0.166 0.000 2.617 158 V HA 0.377 4.498 4.120 0.001 0.000 0.298 158 V C -0.839 175.325 176.094 0.117 0.000 1.048 158 V CA -0.396 61.893 62.300 -0.017 0.000 0.964 158 V CB 1.664 33.475 31.823 -0.020 0.000 1.004 158 V HN 0.842 nan 8.190 nan 0.000 0.466 159 W N 4.185 125.431 121.300 -0.089 0.000 2.563 159 W HA 0.534 5.194 4.660 0.001 0.000 0.301 159 W C -0.656 175.803 176.519 -0.101 0.000 1.006 159 W CA -1.011 56.288 57.345 -0.077 0.000 1.382 159 W CB 1.028 30.455 29.460 -0.055 0.000 1.262 159 W HN 0.563 nan 8.180 nan 0.000 0.403 160 T N 3.452 118.142 114.554 0.228 0.000 2.882 160 T HA 0.549 4.900 4.350 0.001 0.000 0.287 160 T C -0.425 174.332 174.700 0.094 0.000 0.992 160 T CA -0.128 61.980 62.100 0.013 0.000 1.076 160 T CB 1.901 70.627 68.868 -0.237 0.000 0.961 160 T HN 0.271 nan 8.240 nan 0.000 0.490 161 S N 1.582 117.275 115.700 -0.012 0.000 2.549 161 S HA 0.809 5.280 4.470 0.001 0.000 0.280 161 S C -1.680 172.880 174.600 -0.066 0.000 1.109 161 S CA -0.802 57.408 58.200 0.018 0.000 0.905 161 S CB 1.156 64.387 63.200 0.053 0.000 1.081 161 S HN 0.677 nan 8.310 nan 0.000 0.477 162 L N 3.510 124.710 121.223 -0.038 0.000 2.465 162 L HA 0.757 5.098 4.340 0.001 0.000 0.257 162 L C -2.029 174.831 176.870 -0.018 0.000 0.988 162 L CA -0.353 54.464 54.840 -0.038 0.000 0.827 162 L CB 2.276 44.322 42.059 -0.022 0.000 1.397 162 L HN 0.809 nan 8.230 nan 0.000 0.410 163 N N 3.810 122.500 118.700 -0.017 0.000 2.478 163 N HA 0.480 5.221 4.740 0.001 0.000 0.291 163 N C -1.798 173.713 175.510 0.001 0.000 1.090 163 N CA -0.546 52.502 53.050 -0.003 0.000 0.911 163 N CB 2.389 40.877 38.487 0.001 0.000 1.546 163 N HN 0.600 nan 8.380 nan 0.000 0.500 164 L N 0.593 121.816 121.223 -0.001 0.000 2.313 164 L HA 0.633 4.974 4.340 0.001 0.000 0.268 164 L C -0.595 176.278 176.870 0.005 0.000 1.010 164 L CA -0.121 54.712 54.840 -0.013 0.000 0.814 164 L CB 1.391 43.418 42.059 -0.054 0.000 1.304 164 L HN 0.506 nan 8.230 nan 0.000 0.441 165 E N 3.972 124.160 120.200 -0.019 0.000 2.934 165 E HA 0.261 4.612 4.350 0.001 0.000 0.343 165 E C -1.540 174.972 176.600 -0.148 0.000 1.148 165 E CA -0.040 56.355 56.400 -0.008 0.000 0.803 165 E CB 1.233 31.008 29.700 0.124 0.000 1.541 165 E HN 0.531 nan 8.360 nan 0.000 0.380 166 L N 2.207 123.234 121.223 -0.325 0.000 2.325 166 L HA 0.597 4.938 4.340 0.001 0.000 0.278 166 L C -0.849 175.742 176.870 -0.464 0.000 1.023 166 L CA -0.925 53.746 54.840 -0.283 0.000 0.811 166 L CB 1.630 43.594 42.059 -0.159 0.000 1.249 166 L HN 0.343 nan 8.230 nan 0.000 0.431 167 L N 5.461 126.544 121.223 -0.233 0.000 2.356 167 L HA 0.553 4.894 4.340 0.001 0.000 0.277 167 L C -1.627 175.200 176.870 -0.072 0.000 0.996 167 L CA -0.551 54.210 54.840 -0.130 0.000 0.822 167 L CB 1.714 43.801 42.059 0.048 0.000 1.256 167 L HN 0.580 nan 8.230 nan 0.000 0.413 168 L N 6.614 127.805 121.223 -0.053 0.000 2.325 168 L HA 0.585 4.926 4.340 0.001 0.000 0.281 168 L C -2.279 174.576 176.870 -0.025 0.000 1.004 168 L CA -1.851 52.975 54.840 -0.023 0.000 0.823 168 L CB 1.887 43.953 42.059 0.012 0.000 1.236 168 L HN 0.453 nan 8.230 nan 0.000 0.415 169 P HA 0.081 nan 4.420 nan 0.000 0.272 169 P C 0.601 177.892 177.300 -0.014 0.000 1.240 169 P CA -0.181 62.914 63.100 -0.008 0.000 0.791 169 P CB 0.962 32.670 31.700 0.013 0.000 0.978 170 S N 0.947 116.635 115.700 -0.020 0.000 2.377 170 S HA -0.206 4.265 4.470 0.001 0.000 0.224 170 S C 1.807 176.401 174.600 -0.009 0.000 1.042 170 S CA 2.534 60.722 58.200 -0.019 0.000 1.086 170 S CB -1.189 61.997 63.200 -0.023 0.000 0.995 170 S HN 0.520 nan 8.310 nan 0.000 0.428 171 S N 2.523 118.218 115.700 -0.007 0.000 2.429 171 S HA -0.357 4.114 4.470 0.001 0.000 0.263 171 S C 1.965 176.563 174.600 -0.003 0.000 1.084 171 S CA 2.180 60.378 58.200 -0.005 0.000 1.284 171 S CB -1.347 61.852 63.200 -0.002 0.000 1.192 171 S HN 0.891 nan 8.310 nan 0.000 0.436 172 Q N 0.814 120.613 119.800 -0.002 0.000 2.291 172 Q HA 0.010 4.351 4.340 0.001 0.000 0.206 172 Q C 2.107 178.108 176.000 0.001 0.000 0.976 172 Q CA 1.277 57.078 55.803 -0.003 0.000 0.875 172 Q CB -0.640 28.096 28.738 -0.004 0.000 0.927 172 Q HN 0.472 nan 8.270 nan 0.000 0.450 173 V N 1.551 121.467 119.914 0.005 0.000 2.358 173 V HA -0.153 3.968 4.120 0.001 0.000 0.246 173 V C 2.391 178.492 176.094 0.011 0.000 1.047 173 V CA 1.917 64.225 62.300 0.015 0.000 1.035 173 V CB -1.103 30.727 31.823 0.012 0.000 0.658 173 V HN 0.579 nan 8.190 nan 0.000 0.452 174 G N -0.102 108.701 108.800 0.005 0.000 2.421 174 G HA2 -0.216 3.745 3.960 0.001 0.000 0.216 174 G HA3 -0.216 3.745 3.960 0.001 0.000 0.216 174 G C 1.800 176.700 174.900 0.000 0.000 1.171 174 G CA 1.032 46.133 45.100 0.003 0.000 0.775 174 G HN 0.593 nan 8.290 nan 0.000 0.543 175 A N 0.522 123.340 122.820 -0.003 0.000 1.948 175 A HA -0.005 4.316 4.320 0.001 0.000 0.220 175 A C 2.418 179.996 177.584 -0.010 0.000 1.177 175 A CA 1.409 53.441 52.037 -0.008 0.000 0.636 175 A CB -0.400 18.593 19.000 -0.011 0.000 0.815 175 A HN 0.378 nan 8.150 nan 0.000 0.449 176 L N -1.339 119.881 121.223 -0.005 0.000 2.156 176 L HA -0.120 4.221 4.340 0.001 0.000 0.208 176 L C 2.756 179.625 176.870 -0.001 0.000 1.095 176 L CA 1.602 56.439 54.840 -0.005 0.000 0.770 176 L CB -0.714 41.348 42.059 0.006 0.000 0.914 176 L HN 0.375 nan 8.230 nan 0.000 0.439 177 T N -0.176 114.381 114.554 0.004 0.000 2.668 177 T HA -0.115 4.236 4.350 0.001 0.000 0.262 177 T C 2.014 176.714 174.700 -0.000 0.000 1.045 177 T CA 1.309 63.412 62.100 0.006 0.000 1.152 177 T CB -0.131 68.742 68.868 0.009 0.000 0.864 177 T HN 0.423 nan 8.240 nan 0.000 0.419 178 A N 1.227 124.046 122.820 -0.003 0.000 1.869 178 A HA -0.256 4.065 4.320 0.001 0.000 0.218 178 A C 2.182 179.760 177.584 -0.010 0.000 1.203 178 A CA 2.177 54.211 52.037 -0.006 0.000 0.638 178 A CB -1.037 17.959 19.000 -0.008 0.000 0.831 178 A HN 0.433 nan 8.150 nan 0.000 0.450 179 Q N -1.383 118.408 119.800 -0.014 0.000 2.449 179 Q HA 0.093 4.433 4.340 0.001 0.000 0.214 179 Q C 1.205 177.194 176.000 -0.018 0.000 0.986 179 Q CA 1.235 57.026 55.803 -0.020 0.000 0.893 179 Q CB -0.626 28.095 28.738 -0.029 0.000 0.940 179 Q HN 1.224 nan 8.270 nan 0.000 0.477 180 G N -0.614 108.179 108.800 -0.012 0.000 2.182 180 G HA2 -0.364 3.597 3.960 0.001 0.000 0.248 180 G HA3 -0.364 3.597 3.960 0.001 0.000 0.248 180 G C 0.436 175.328 174.900 -0.013 0.000 1.042 180 G CA 0.564 45.658 45.100 -0.010 0.000 0.775 180 G HN 0.514 nan 8.290 nan 0.000 0.501 181 N N -1.230 117.462 118.700 -0.014 0.000 2.428 181 N HA 0.237 4.977 4.740 0.001 0.000 0.181 181 N C 0.772 176.279 175.510 -0.005 0.000 1.028 181 N CA 0.060 53.099 53.050 -0.019 0.000 0.877 181 N CB 0.317 38.786 38.487 -0.029 0.000 1.064 181 N HN 0.370 nan 8.380 nan 0.000 0.434 182 L N 1.775 123.002 121.223 0.006 0.000 2.268 182 L HA 0.356 4.696 4.340 0.001 0.000 0.289 182 L C 0.061 176.948 176.870 0.027 0.000 1.064 182 L CA -0.222 54.633 54.840 0.025 0.000 0.824 182 L CB 0.183 42.263 42.059 0.035 0.000 1.202 182 L HN 0.056 nan 8.230 nan 0.000 0.433 183 S N 2.901 118.620 115.700 0.031 0.000 2.786 183 S HA 1.019 5.490 4.470 0.001 0.000 0.307 183 S C 0.240 174.863 174.600 0.038 0.000 1.121 183 S CA 0.052 58.268 58.200 0.027 0.000 0.975 183 S CB 1.879 65.090 63.200 0.018 0.000 1.220 183 S HN 1.028 nan 8.310 nan 0.000 0.550 184 G N -0.842 107.974 108.800 0.026 0.000 3.815 184 G HA2 0.433 4.394 3.960 0.001 0.000 0.112 184 G HA3 0.433 4.394 3.960 0.001 0.000 0.112 184 G C 0.774 175.678 174.900 0.006 0.000 2.124 184 G CA 0.632 45.748 45.100 0.026 0.000 0.991 184 G HN 2.203 nan 8.290 nan 0.000 0.287 185 G N -0.017 108.788 108.800 0.008 0.000 2.436 185 G HA2 -0.174 3.787 3.960 0.001 0.000 0.204 185 G HA3 -0.174 3.787 3.960 0.001 0.000 0.204 185 G C 1.365 176.264 174.900 -0.002 0.000 1.026 185 G CA 0.717 45.815 45.100 -0.003 0.000 0.658 185 G HN 1.094 nan 8.290 nan 0.000 0.499 186 L N 1.349 122.573 121.223 0.002 0.000 2.313 186 L HA 0.125 4.466 4.340 0.001 0.000 0.214 186 L C 2.896 179.786 176.870 0.032 0.000 1.119 186 L CA 1.147 55.993 54.840 0.010 0.000 0.809 186 L CB -0.090 41.979 42.059 0.017 0.000 0.933 186 L HN 0.296 nan 8.230 nan 0.000 0.449 187 V N 0.433 120.369 119.914 0.037 0.000 2.220 187 V HA -0.203 3.918 4.120 0.001 0.000 0.246 187 V C -0.073 176.041 176.094 0.034 0.000 1.049 187 V CA 1.894 64.218 62.300 0.041 0.000 1.003 187 V CB -1.976 29.870 31.823 0.038 0.000 0.634 187 V HN 0.313 nan 8.190 nan 0.000 0.444 188 P HA -0.218 nan 4.420 nan 0.000 0.212 188 P C 2.139 179.455 177.300 0.026 0.000 1.174 188 P CA 2.752 65.864 63.100 0.021 0.000 0.934 188 P CB -0.320 31.387 31.700 0.012 0.000 0.791 189 S N -0.463 115.249 115.700 0.020 0.000 2.374 189 S HA -0.164 4.306 4.470 0.001 0.000 0.227 189 S C 1.969 176.593 174.600 0.041 0.000 1.037 189 S CA 1.350 59.561 58.200 0.018 0.000 1.024 189 S CB -1.576 61.623 63.200 -0.001 0.000 0.861 189 S HN 0.084 nan 8.310 nan 0.000 0.456 190 L N 1.166 122.424 121.223 0.058 0.000 2.313 190 L HA 0.161 4.502 4.340 0.001 0.000 0.214 190 L C 1.469 178.420 176.870 0.135 0.000 1.119 190 L CA 0.207 55.115 54.840 0.113 0.000 0.809 190 L CB -0.884 41.237 42.059 0.104 0.000 0.933 190 L HN 0.304 nan 8.230 nan 0.000 0.449 191 A N 0.304 123.174 122.820 0.082 0.000 2.462 191 A HA 0.434 4.755 4.320 0.001 0.000 0.243 191 A C 1.060 178.695 177.584 0.085 0.000 1.076 191 A CA 0.568 52.644 52.037 0.065 0.000 0.773 191 A CB -0.109 18.915 19.000 0.041 0.000 1.010 191 A HN 0.470 nan 8.150 nan 0.000 0.493 192 G N 0.203 109.050 108.800 0.079 0.000 2.587 192 G HA2 0.090 4.051 3.960 0.001 0.000 0.274 192 G HA3 0.090 4.051 3.960 0.001 0.000 0.274 192 G C -0.147 174.878 174.900 0.208 0.000 1.046 192 G CA 0.512 45.669 45.100 0.096 0.000 1.308 192 G HN 2.314 nan 8.290 nan 0.000 0.529 193 F N -0.943 119.006 119.950 -0.001 0.000 2.082 193 F HA -0.118 4.410 4.527 0.001 0.000 0.407 193 F C 1.372 177.170 175.800 -0.003 0.000 0.877 193 F CA 1.600 59.599 58.000 -0.001 0.000 1.727 193 F CB -0.793 38.206 39.000 -0.002 0.000 2.554 193 F HN 0.366 nan 8.300 nan 0.000 0.312 194 V N 0.788 120.632 119.914 -0.115 0.000 2.690 194 V HA 0.526 4.647 4.120 0.001 0.000 0.240 194 V C 1.757 177.783 176.094 -0.113 0.000 1.078 194 V CA 0.916 63.110 62.300 -0.176 0.000 1.102 194 V CB -0.741 31.044 31.823 -0.064 0.000 0.800 194 V HN 0.888 nan 8.190 nan 0.000 0.479 195 G N 1.427 110.200 108.800 -0.044 0.000 3.070 195 G HA2 -0.316 3.645 3.960 0.001 0.000 0.474 195 G HA3 -0.316 3.645 3.960 0.001 0.000 0.474 195 G C 0.616 175.496 174.900 -0.034 0.000 1.537 195 G CA 0.379 45.462 45.100 -0.029 0.000 1.041 195 G HN 0.880 nan 8.290 nan 0.000 0.562 196 T N -2.070 112.471 114.554 -0.021 0.000 3.736 196 T HA 0.326 4.677 4.350 0.001 0.000 0.263 196 T C 1.486 176.172 174.700 -0.025 0.000 1.195 196 T CA 1.115 63.204 62.100 -0.019 0.000 0.986 196 T CB -0.338 68.523 68.868 -0.012 0.000 0.990 196 T HN 2.035 nan 8.240 nan 0.000 0.582 197 G N -1.284 107.493 108.800 -0.038 0.000 4.517 197 G HA2 0.534 4.495 3.960 0.001 0.000 0.258 197 G HA3 0.534 4.495 3.960 0.001 0.000 0.258 197 G C 0.429 175.293 174.900 -0.060 0.000 1.038 197 G CA -0.013 45.063 45.100 -0.040 0.000 0.810 197 G HN 0.678 nan 8.290 nan 0.000 0.383 198 G N -0.003 108.752 108.800 -0.075 0.000 2.773 198 G HA2 0.823 4.784 3.960 0.001 0.000 0.186 198 G HA3 0.823 4.784 3.960 0.001 0.000 0.186 198 G C -0.219 174.636 174.900 -0.076 0.000 1.411 198 G CA -0.089 44.948 45.100 -0.106 0.000 1.054 198 G HN 1.380 nan 8.290 nan 0.000 0.579 199 A N -2.743 120.021 122.820 -0.093 0.000 2.606 199 A HA 0.678 4.999 4.320 0.001 0.000 0.303 199 A C -0.558 176.952 177.584 -0.123 0.000 0.981 199 A CA 0.270 52.259 52.037 -0.081 0.000 0.742 199 A CB 0.116 19.081 19.000 -0.058 0.000 1.229 199 A HN 2.143 nan 8.150 nan 0.000 0.401 200 A N 1.676 124.421 122.820 -0.126 0.000 2.299 200 A HA 0.938 5.259 4.320 0.001 0.000 0.332 200 A C -0.500 176.947 177.584 -0.228 0.000 1.131 200 A CA -0.363 51.554 52.037 -0.199 0.000 0.844 200 A CB 1.039 19.920 19.000 -0.199 0.000 1.251 200 A HN 1.732 nan 8.150 nan 0.000 0.486 201 H N 0.584 119.354 119.070 -0.501 0.000 2.947 201 H HA 0.528 5.085 4.556 0.001 0.000 0.354 201 H C -2.181 172.840 175.328 -0.512 0.000 1.085 201 H CA -0.607 55.154 56.048 -0.478 0.000 1.253 201 H CB 1.017 30.331 29.762 -0.747 0.000 1.757 201 H HN 0.448 nan 8.280 nan 0.000 0.523 202 F N 2.084 121.771 119.950 -0.439 0.000 2.422 202 F HA 0.408 4.936 4.527 0.001 0.000 0.333 202 F C 0.580 176.239 175.800 -0.235 0.000 1.095 202 F CA -0.291 57.535 58.000 -0.292 0.000 1.038 202 F CB 2.054 40.884 39.000 -0.285 0.000 1.156 202 F HN 0.364 nan 8.300 nan 0.000 0.483 203 S N 3.762 119.548 115.700 0.144 0.000 2.720 203 S HA 0.736 5.207 4.470 0.001 0.000 0.278 203 S C -1.692 172.964 174.600 0.094 0.000 1.172 203 S CA -0.531 57.766 58.200 0.162 0.000 1.019 203 S CB 0.321 63.686 63.200 0.275 0.000 1.049 203 S HN 0.409 nan 8.310 nan 0.000 0.483 204 L N 3.460 124.724 121.223 0.069 0.000 2.341 204 L HA 0.834 5.175 4.340 0.001 0.000 0.278 204 L C 0.286 177.186 176.870 0.050 0.000 1.005 204 L CA -0.082 54.786 54.840 0.047 0.000 0.818 204 L CB 1.496 43.569 42.059 0.022 0.000 1.259 204 L HN 0.628 nan 8.230 nan 0.000 0.418 211 G N -0.142 108.683 108.800 0.042 0.000 3.562 211 G HA2 0.490 4.451 3.960 0.001 0.000 0.279 211 G HA3 0.490 4.451 3.960 0.001 0.000 0.279 211 G C 1.487 176.414 174.900 0.045 0.000 1.314 211 G CA 1.126 46.252 45.100 0.043 0.000 1.189 211 G HN 1.774 nan 8.290 nan 0.000 0.562 212 G N 0.540 109.363 108.800 0.039 0.000 3.327 212 G HA2 -0.116 3.845 3.960 0.001 0.000 0.227 212 G HA3 -0.116 3.845 3.960 0.001 0.000 0.227 212 G C 1.513 176.440 174.900 0.044 0.000 1.287 212 G CA 2.240 47.361 45.100 0.036 0.000 0.953 212 G HN 1.933 nan 8.290 nan 0.000 0.549 213 A N -2.606 120.243 122.820 0.050 0.000 4.284 213 A HA 0.094 4.414 4.320 0.001 0.000 0.264 213 A C 2.199 179.810 177.584 0.045 0.000 0.856 213 A CA 2.483 54.552 52.037 0.054 0.000 1.165 213 A CB -1.882 17.166 19.000 0.080 0.000 1.059 213 A HN 2.476 nan 8.150 nan 0.000 0.803 214 V N -0.770 119.167 119.914 0.040 0.000 5.979 214 V HA -0.111 4.009 4.120 0.001 0.000 0.296 214 V C -0.219 175.891 176.094 0.027 0.000 0.582 214 V CA 1.779 64.096 62.300 0.029 0.000 0.932 214 V CB -2.158 29.677 31.823 0.021 0.000 1.005 214 V HN 1.783 nan 8.190 nan 0.000 0.511 215 D N 0.406 120.824 120.400 0.030 0.000 2.566 215 D HA 0.960 5.601 4.640 0.001 0.000 0.254 215 D C -0.148 176.146 176.300 -0.010 0.000 1.090 215 D CA -0.070 53.958 54.000 0.046 0.000 1.034 215 D CB 2.270 43.160 40.800 0.150 0.000 1.434 215 D HN 0.968 nan 8.370 nan 0.000 0.509 216 A N -0.651 122.162 122.820 -0.012 0.000 2.564 216 A HA 0.736 5.057 4.320 0.001 0.000 0.288 216 A C -1.576 175.972 177.584 -0.060 0.000 1.164 216 A CA -0.775 51.235 52.037 -0.046 0.000 0.712 216 A CB 1.896 20.874 19.000 -0.037 0.000 1.303 216 A HN 0.590 nan 8.150 nan 0.000 0.418 217 V N 1.262 121.148 119.914 -0.046 0.000 2.595 217 V HA 0.576 4.696 4.120 0.001 0.000 0.269 217 V C 0.571 176.716 176.094 0.086 0.000 0.982 217 V CA 0.193 62.480 62.300 -0.021 0.000 0.873 217 V CB 0.780 32.530 31.823 -0.121 0.000 1.051 217 V HN 1.390 nan 8.190 nan 0.000 0.466 218 G N 1.986 110.855 108.800 0.116 0.000 2.857 218 G HA2 0.698 4.659 3.960 0.001 0.000 0.217 218 G HA3 0.698 4.659 3.960 0.001 0.000 0.217 218 G C -1.760 173.341 174.900 0.335 0.000 1.357 218 G CA -0.475 44.757 45.100 0.220 0.000 1.033 218 G HN 0.402 nan 8.290 nan 0.000 0.571 219 W N -1.920 119.374 121.300 -0.011 0.000 2.950 219 W HA 0.664 5.325 4.660 0.002 0.000 0.340 219 W C 0.165 176.671 176.519 -0.022 0.000 1.139 219 W CA -0.481 56.852 57.345 -0.020 0.000 1.188 219 W CB 2.166 31.605 29.460 -0.035 0.000 1.426 219 W HN 0.762 nan 8.180 nan 0.000 0.531 220 G N 0.058 108.906 108.800 0.080 0.000 2.563 220 G HA2 0.676 4.637 3.960 0.001 0.000 0.302 220 G HA3 0.676 4.637 3.960 0.001 0.000 0.302 220 G C -1.245 173.667 174.900 0.020 0.000 1.301 220 G CA -0.683 44.440 45.100 0.038 0.000 0.965 220 G HN 0.681 nan 8.290 nan 0.000 0.480 221 G N -0.669 108.156 108.800 0.041 0.000 2.533 221 G HA2 0.744 4.705 3.960 0.001 0.000 0.304 221 G HA3 0.744 4.705 3.960 0.001 0.000 0.304 221 G C -1.097 173.887 174.900 0.140 0.000 1.263 221 G CA -0.858 44.232 45.100 -0.016 0.000 0.964 221 G HN 0.678 nan 8.290 nan 0.000 0.479 222 R N 0.473 121.049 120.500 0.128 0.000 2.725 222 R HA 0.358 4.699 4.340 0.001 0.000 0.276 222 R C -1.668 174.703 176.300 0.118 0.000 1.189 222 R CA -0.601 55.583 56.100 0.140 0.000 1.083 222 R CB 1.084 31.382 30.300 -0.003 0.000 1.262 222 R HN 0.712 nan 8.270 nan 0.000 0.415 223 L N 1.139 122.486 121.223 0.205 0.000 2.464 223 L HA 1.011 5.352 4.340 0.001 0.000 0.266 223 L C -1.115 175.827 176.870 0.119 0.000 0.965 223 L CA -0.559 54.366 54.840 0.141 0.000 0.833 223 L CB 2.356 44.547 42.059 0.221 0.000 1.296 223 L HN 0.686 nan 8.230 nan 0.000 0.405 224 G N 3.099 111.932 108.800 0.056 0.000 2.690 224 G HA2 0.696 4.656 3.960 0.001 0.000 0.291 224 G HA3 0.696 4.656 3.960 0.001 0.000 0.291 224 G C -1.560 173.346 174.900 0.012 0.000 1.403 224 G CA -0.726 44.394 45.100 0.033 0.000 0.864 224 G HN 0.844 nan 8.290 nan 0.000 0.480 225 L N -1.902 119.302 121.223 -0.031 0.000 2.309 225 L HA 0.997 5.338 4.340 0.001 0.000 0.261 225 L C -0.268 176.538 176.870 -0.107 0.000 1.021 225 L CA -1.005 53.757 54.840 -0.130 0.000 0.823 225 L CB 1.773 43.702 42.059 -0.216 0.000 1.366 225 L HN 0.490 nan 8.230 nan 0.000 0.423 226 T N 0.489 114.967 114.554 -0.127 0.000 2.909 226 T HA 0.570 4.921 4.350 0.001 0.000 0.299 226 T C -2.088 172.662 174.700 0.084 0.000 1.073 226 T CA -0.298 61.797 62.100 -0.008 0.000 0.999 226 T CB 0.969 69.835 68.868 -0.004 0.000 1.098 226 T HN 0.726 nan 8.240 nan 0.000 0.477 227 Y N 2.771 123.060 120.300 -0.020 0.000 2.317 227 Y HA 0.416 4.967 4.550 0.001 0.000 0.325 227 Y C -0.145 175.754 175.900 -0.003 0.000 1.066 227 Y CA -0.960 57.125 58.100 -0.025 0.000 1.203 227 Y CB 0.842 39.277 38.460 -0.043 0.000 1.127 227 Y HN 0.436 nan 8.280 nan 0.000 0.451 228 K N 7.302 127.578 120.400 -0.207 0.000 2.062 228 K HA -0.001 4.320 4.320 0.001 0.000 0.251 228 K C 1.023 177.147 176.600 -0.794 0.000 1.113 228 K CA 0.138 56.206 56.287 -0.365 0.000 1.096 228 K CB 0.420 32.816 32.500 -0.174 0.000 1.099 228 K HN 0.864 nan 8.250 nan 0.000 0.350 229 L N 1.451 122.121 121.223 -0.922 0.000 2.046 229 L HA -0.139 4.202 4.340 0.001 0.000 0.208 229 L C 0.617 177.242 176.870 -0.408 0.000 1.077 229 L CA 1.515 55.844 54.840 -0.853 0.000 0.747 229 L CB 0.267 42.035 42.059 -0.484 0.000 0.896 229 L HN 0.544 nan 8.230 nan 0.000 0.432 230 T N -2.581 111.773 114.554 -0.333 0.000 2.645 230 T HA 0.233 4.584 4.350 0.001 0.000 0.273 230 T C -0.554 174.009 174.700 -0.229 0.000 0.960 230 T CA -0.648 61.310 62.100 -0.236 0.000 1.051 230 T CB 1.261 69.986 68.868 -0.237 0.000 1.366 230 T HN -0.036 nan 8.240 nan 0.000 0.536 231 D N 0.885 121.171 120.400 -0.190 0.000 2.424 231 D HA 0.180 4.821 4.640 0.001 0.000 0.220 231 D C 0.287 176.468 176.300 -0.198 0.000 1.150 231 D CA 0.144 54.041 54.000 -0.171 0.000 0.831 231 D CB -0.038 40.692 40.800 -0.116 0.000 0.981 231 D HN 0.581 nan 8.370 nan 0.000 0.500 232 N N -1.277 117.250 118.700 -0.288 0.000 2.127 232 N HA 0.032 4.773 4.740 0.001 0.000 0.229 232 N C -0.750 174.306 175.510 -0.756 0.000 1.374 232 N CA -0.294 52.518 53.050 -0.397 0.000 0.763 232 N CB 0.804 39.141 38.487 -0.250 0.000 1.269 232 N HN -0.265 nan 8.380 nan 0.000 0.516 233 T N 0.480 114.715 114.554 -0.531 0.000 3.172 233 T HA 0.538 4.888 4.350 0.001 0.000 0.320 233 T C -1.206 173.311 174.700 -0.306 0.000 1.085 233 T CA -0.612 61.199 62.100 -0.480 0.000 1.052 233 T CB 2.153 70.753 68.868 -0.447 0.000 1.107 233 T HN 0.033 nan 8.240 nan 0.000 0.458 234 V N 2.619 122.412 119.914 -0.203 0.000 2.735 234 V HA 0.698 4.819 4.120 0.001 0.000 0.310 234 V C -0.690 175.371 176.094 -0.054 0.000 1.061 234 V CA -1.114 61.119 62.300 -0.111 0.000 0.913 234 V CB 2.003 33.843 31.823 0.028 0.000 1.005 234 V HN 0.739 nan 8.190 nan 0.000 0.428 235 L N 2.882 124.088 121.223 -0.027 0.000 2.341 235 L HA 0.923 5.264 4.340 0.001 0.000 0.278 235 L C 0.471 177.378 176.870 0.062 0.000 1.005 235 L CA -0.250 54.609 54.840 0.031 0.000 0.818 235 L CB 1.930 44.030 42.059 0.068 0.000 1.259 235 L HN 0.938 nan 8.230 nan 0.000 0.418 236 G N 1.624 110.453 108.800 0.048 0.000 2.605 236 G HA2 0.874 4.835 3.960 0.001 0.000 0.296 236 G HA3 0.874 4.835 3.960 0.001 0.000 0.296 236 G C -1.741 173.171 174.900 0.020 0.000 1.304 236 G CA -0.463 44.652 45.100 0.026 0.000 0.941 236 G HN 0.812 nan 8.290 nan 0.000 0.475 237 A N 0.920 123.742 122.820 0.003 0.000 2.583 237 A HA 0.718 5.039 4.320 0.001 0.000 0.298 237 A C -0.867 176.725 177.584 0.013 0.000 1.055 237 A CA -0.516 51.530 52.037 0.016 0.000 0.714 237 A CB 1.662 20.683 19.000 0.036 0.000 1.277 237 A HN 1.878 nan 8.150 nan 0.000 0.406 238 M N 1.274 120.889 119.600 0.025 0.000 2.365 238 M HA 0.544 5.025 4.480 0.001 0.000 0.287 238 M C -2.111 174.230 176.300 0.068 0.000 1.154 238 M CA -0.426 54.896 55.300 0.036 0.000 0.941 238 M CB 1.050 33.638 32.600 -0.020 0.000 1.704 238 M HN 0.970 nan 8.290 nan 0.000 0.479 239 Y N 2.436 122.731 120.300 -0.008 0.000 2.342 239 Y HA 0.536 5.087 4.550 0.002 0.000 0.334 239 Y C -0.796 175.097 175.900 -0.011 0.000 1.067 239 Y CA -0.122 57.951 58.100 -0.045 0.000 1.128 239 Y CB 1.324 39.703 38.460 -0.134 0.000 1.200 239 Y HN 0.941 nan 8.280 nan 0.000 0.464 240 N N 6.223 124.427 118.700 -0.826 0.000 2.564 240 N HA 0.247 4.988 4.740 0.001 0.000 0.248 240 N C -1.416 173.740 175.510 -0.591 0.000 0.986 240 N CA -0.521 52.249 53.050 -0.467 0.000 0.921 240 N CB 0.384 38.682 38.487 -0.314 0.000 1.136 240 N HN 0.404 nan 8.380 nan 0.000 0.509 241 F N 2.598 122.401 119.950 -0.245 0.000 2.602 241 F HA -0.017 4.511 4.527 0.001 0.000 0.367 241 F C 1.291 177.039 175.800 -0.086 0.000 1.126 241 F CA -0.123 57.877 58.000 0.001 0.000 1.321 241 F CB 0.433 39.520 39.000 0.144 0.000 1.094 241 F HN 0.374 nan 8.300 nan 0.000 0.594 242 K N 1.058 121.520 120.400 0.104 0.000 2.451 242 K HA 0.080 4.401 4.320 0.001 0.000 0.280 242 K C 0.049 176.687 176.600 0.064 0.000 1.020 242 K CA -0.381 55.906 56.287 -0.000 0.000 1.008 242 K CB 0.598 33.081 32.500 -0.027 0.000 0.917 242 K HN 0.613 nan 8.250 nan 0.000 0.478 243 T N 1.748 116.316 114.554 0.022 0.000 2.919 243 T HA 0.016 4.367 4.350 0.001 0.000 0.302 243 T C 0.311 175.060 174.700 0.082 0.000 1.031 243 T CA -0.371 61.764 62.100 0.059 0.000 1.127 243 T CB 0.216 69.103 68.868 0.031 0.000 0.952 243 T HN 0.699 nan 8.240 nan 0.000 0.540 244 S N 4.779 120.550 115.700 0.119 0.000 3.548 244 S HA 0.340 4.811 4.470 0.001 0.000 0.195 244 S C 0.359 175.032 174.600 0.122 0.000 1.432 244 S CA -0.922 57.346 58.200 0.115 0.000 1.087 244 S CB -0.782 62.487 63.200 0.114 0.000 1.337 244 S HN 0.555 nan 8.310 nan 0.000 0.505 245 V N 1.662 121.639 119.914 0.105 0.000 3.367 245 V HA 0.352 4.473 4.120 0.001 0.000 0.304 245 V C 1.574 177.716 176.094 0.080 0.000 1.131 245 V CA 0.394 62.744 62.300 0.083 0.000 1.233 245 V CB -0.240 31.619 31.823 0.061 0.000 1.021 245 V HN 0.734 nan 8.190 nan 0.000 0.497 246 G N 0.349 109.183 108.800 0.055 0.000 2.695 246 G HA2 0.388 4.349 3.960 0.001 0.000 0.213 246 G HA3 0.388 4.349 3.960 0.001 0.000 0.213 246 G C -0.916 174.010 174.900 0.043 0.000 1.406 246 G CA -0.503 44.623 45.100 0.044 0.000 1.049 246 G HN 0.651 nan 8.290 nan 0.000 0.573 247 D N 0.433 120.852 120.400 0.031 0.000 2.198 247 D HA 0.306 4.947 4.640 0.001 0.000 0.245 247 D C 0.175 176.488 176.300 0.021 0.000 1.079 247 D CA -0.109 53.914 54.000 0.038 0.000 0.854 247 D CB 1.703 42.524 40.800 0.034 0.000 1.148 247 D HN 0.039 nan 8.370 nan 0.000 0.456 248 L N 2.804 124.045 121.223 0.029 0.000 2.456 248 L HA 0.150 4.491 4.340 0.001 0.000 0.277 248 L C 0.710 177.593 176.870 0.022 0.000 1.124 248 L CA 0.355 55.203 54.840 0.013 0.000 0.880 248 L CB 0.078 42.147 42.059 0.016 0.000 1.192 248 L HN 0.199 nan 8.230 nan 0.000 0.463 249 E N 2.257 122.466 120.200 0.014 0.000 2.277 249 E HA 0.816 5.166 4.350 0.001 0.000 0.266 249 E C -0.234 176.383 176.600 0.029 0.000 0.901 249 E CA -0.843 55.572 56.400 0.025 0.000 0.782 249 E CB 2.676 32.385 29.700 0.016 0.000 1.228 249 E HN 0.686 nan 8.360 nan 0.000 0.424 250 G N 1.584 110.412 108.800 0.045 0.000 2.343 250 G HA2 0.024 3.985 3.960 0.001 0.000 0.298 250 G HA3 0.024 3.985 3.960 0.001 0.000 0.298 250 G C -1.245 173.698 174.900 0.070 0.000 1.644 250 G CA -1.109 44.021 45.100 0.050 0.000 0.958 250 G HN 0.168 nan 8.290 nan 0.000 0.702 251 K N -0.264 120.179 120.400 0.072 0.000 2.580 251 K HA 0.481 4.802 4.320 0.001 0.000 0.278 251 K C 0.546 177.197 176.600 0.085 0.000 0.960 251 K CA 0.990 57.331 56.287 0.089 0.000 0.988 251 K CB 0.791 33.336 32.500 0.074 0.000 0.887 251 K HN 1.692 nan 8.250 nan 0.000 0.509 252 A N 0.900 123.778 122.820 0.096 0.000 2.581 252 A HA 0.646 4.967 4.320 0.001 0.000 0.290 252 A C -1.178 176.408 177.584 0.005 0.000 1.119 252 A CA -0.671 51.391 52.037 0.041 0.000 0.670 252 A CB 1.797 20.801 19.000 0.007 0.000 1.280 252 A HN 0.468 nan 8.150 nan 0.000 0.425 253 T N 1.597 116.116 114.554 -0.057 0.000 3.078 253 T HA 0.396 4.747 4.350 0.001 0.000 0.328 253 T C -0.827 173.754 174.700 -0.198 0.000 0.987 253 T CA -0.167 61.891 62.100 -0.070 0.000 1.049 253 T CB 0.463 69.355 68.868 0.039 0.000 1.011 253 T HN 0.574 nan 8.240 nan 0.000 0.463 254 L N 2.881 123.862 121.223 -0.402 0.000 2.380 254 L HA 0.529 4.870 4.340 0.001 0.000 0.273 254 L C -0.273 176.471 176.870 -0.210 0.000 1.138 254 L CA 0.063 54.599 54.840 -0.507 0.000 0.832 254 L CB 0.837 42.614 42.059 -0.471 0.000 1.124 254 L HN 0.555 nan 8.230 nan 0.000 0.454 255 S N 4.238 119.780 115.700 -0.264 0.000 2.664 255 S HA 0.455 4.926 4.470 0.001 0.000 0.262 255 S C -0.094 174.410 174.600 -0.161 0.000 1.229 255 S CA -0.594 57.510 58.200 -0.161 0.000 1.151 255 S CB 1.490 64.543 63.200 -0.244 0.000 1.054 255 S HN 0.760 nan 8.310 nan 0.000 0.483 256 A N 3.890 126.711 122.820 0.002 0.000 2.451 256 A HA 0.553 4.874 4.320 0.001 0.000 0.266 256 A C -0.091 177.535 177.584 0.070 0.000 1.119 256 A CA -0.027 52.056 52.037 0.075 0.000 0.786 256 A CB -0.326 18.856 19.000 0.303 0.000 1.061 256 A HN 0.827 nan 8.150 nan 0.000 0.503 257 I N 3.298 123.795 120.570 -0.121 0.000 2.382 257 I HA 0.199 4.369 4.170 0.001 0.000 0.286 257 I C 0.945 176.835 176.117 -0.379 0.000 1.002 257 I CA -0.335 60.860 61.300 -0.175 0.000 1.135 257 I CB 1.765 39.699 38.000 -0.111 0.000 1.288 257 I HN 0.806 nan 8.210 nan 0.000 0.448 258 S N 3.961 119.254 115.700 -0.679 0.000 2.580 258 S HA 0.053 4.524 4.470 0.001 0.000 0.261 258 S C 1.438 175.844 174.600 -0.323 0.000 1.366 258 S CA 0.042 57.796 58.200 -0.743 0.000 0.996 258 S CB 0.923 63.660 63.200 -0.771 0.000 0.902 258 S HN 0.851 nan 8.310 nan 0.000 0.566 259 G N 0.058 108.712 108.800 -0.244 0.000 2.807 259 G HA2 0.065 4.026 3.960 0.001 0.000 0.207 259 G HA3 0.065 4.026 3.960 0.001 0.000 0.207 259 G C 0.279 175.128 174.900 -0.086 0.000 1.151 259 G CA 0.612 45.636 45.100 -0.127 0.000 0.800 259 G HN 0.932 nan 8.290 nan 0.000 0.523 260 D N -3.910 116.432 120.400 -0.096 0.000 2.497 260 D HA 0.247 4.888 4.640 0.001 0.000 0.256 260 D C 1.355 177.633 176.300 -0.036 0.000 1.273 260 D CA 0.423 54.394 54.000 -0.050 0.000 0.812 260 D CB -0.320 40.461 40.800 -0.033 0.000 1.190 260 D HN 0.307 nan 8.370 nan 0.000 0.524 261 G N -0.167 108.601 108.800 -0.054 0.000 2.184 261 G HA2 0.004 3.965 3.960 0.001 0.000 0.206 261 G HA3 0.004 3.965 3.960 0.001 0.000 0.206 261 G C 0.460 175.364 174.900 0.007 0.000 0.995 261 G CA -0.172 44.922 45.100 -0.011 0.000 0.651 261 G HN 0.817 nan 8.290 nan 0.000 0.511 262 A N 0.664 123.470 122.820 -0.024 0.000 2.444 262 A HA 0.621 4.942 4.320 0.001 0.000 0.273 262 A C 0.528 178.192 177.584 0.133 0.000 1.136 262 A CA 0.306 52.385 52.037 0.069 0.000 0.799 262 A CB 0.638 19.718 19.000 0.133 0.000 1.081 262 A HN 1.084 nan 8.150 nan 0.000 0.509 263 V N 4.911 124.942 119.914 0.195 0.000 2.432 263 V HA 0.253 4.373 4.120 0.001 0.000 0.275 263 V C 0.193 176.462 176.094 0.292 0.000 1.043 263 V CA -0.412 62.036 62.300 0.247 0.000 0.925 263 V CB 1.339 33.313 31.823 0.252 0.000 0.985 263 V HN 0.781 nan 8.190 nan 0.000 0.466 264 L N 8.827 130.261 121.223 0.352 0.000 2.295 264 L HA 0.586 4.927 4.340 0.001 0.000 0.281 264 L C -2.526 174.426 176.870 0.135 0.000 1.018 264 L CA -1.615 53.347 54.840 0.203 0.000 0.841 264 L CB 2.451 44.580 42.059 0.116 0.000 1.218 264 L HN 0.453 nan 8.230 nan 0.000 0.424 265 P HA 0.333 nan 4.420 nan 0.000 0.300 265 P C -1.274 176.074 177.300 0.079 0.000 1.356 265 P CA -0.493 62.658 63.100 0.086 0.000 0.823 265 P CB 1.545 33.303 31.700 0.098 0.000 0.934 266 L N 3.283 124.567 121.223 0.101 0.000 2.309 266 L HA 0.544 4.884 4.340 0.001 0.000 0.282 266 L C 0.194 177.195 176.870 0.218 0.000 1.036 266 L CA -0.596 54.340 54.840 0.160 0.000 0.806 266 L CB 1.323 43.518 42.059 0.226 0.000 1.220 266 L HN 0.181 nan 8.230 nan 0.000 0.429 267 D N 1.990 122.511 120.400 0.201 0.000 2.308 267 D HA 0.660 5.300 4.640 0.001 0.000 0.242 267 D C 0.098 176.563 176.300 0.275 0.000 1.059 267 D CA 0.035 54.158 54.000 0.205 0.000 0.830 267 D CB 2.503 43.376 40.800 0.122 0.000 1.161 267 D HN 0.758 nan 8.370 nan 0.000 0.494 268 G N 1.222 110.275 108.800 0.421 0.000 2.896 268 G HA2 0.415 4.376 3.960 0.001 0.000 0.247 268 G HA3 0.415 4.376 3.960 0.001 0.000 0.247 268 G C -1.610 173.508 174.900 0.364 0.000 1.187 268 G CA -0.574 44.771 45.100 0.408 0.000 0.837 268 G HN 0.323 nan 8.290 nan 0.000 0.559 269 D N 0.892 121.510 120.400 0.363 0.000 2.788 269 D HA 0.391 5.032 4.640 0.001 0.000 0.247 269 D C 0.070 176.546 176.300 0.294 0.000 1.236 269 D CA -0.127 54.024 54.000 0.252 0.000 0.898 269 D CB 2.281 43.162 40.800 0.135 0.000 1.401 269 D HN 0.605 nan 8.370 nan 0.000 0.549 270 I N -1.040 119.667 120.570 0.227 0.000 2.834 270 I HA 0.580 4.751 4.170 0.001 0.000 0.305 270 I C 0.182 176.363 176.117 0.106 0.000 1.008 270 I CA -0.783 60.626 61.300 0.181 0.000 1.273 270 I CB 1.200 39.251 38.000 0.086 0.000 1.432 270 I HN 0.087 nan 8.210 nan 0.000 0.557 271 R N 3.103 123.653 120.500 0.083 0.000 2.531 271 R HA 0.519 4.860 4.340 0.001 0.000 0.293 271 R C -2.072 174.256 176.300 0.046 0.000 1.124 271 R CA -0.465 55.669 56.100 0.057 0.000 0.945 271 R CB 1.826 32.159 30.300 0.055 0.000 1.195 271 R HN 0.634 nan 8.270 nan 0.000 0.433 272 V N 4.352 124.294 119.914 0.045 0.000 2.407 272 V HA 0.395 4.516 4.120 0.001 0.000 0.278 272 V C 0.117 176.259 176.094 0.080 0.000 1.037 272 V CA -0.518 61.815 62.300 0.055 0.000 0.900 272 V CB 1.349 33.222 31.823 0.083 0.000 0.983 272 V HN 0.628 nan 8.190 nan 0.000 0.459 273 K N 3.536 123.980 120.400 0.074 0.000 2.259 273 K HA 0.430 4.750 4.320 0.001 0.000 0.252 273 K C -0.250 176.421 176.600 0.118 0.000 0.936 273 K CA -0.648 55.692 56.287 0.088 0.000 0.810 273 K CB 0.817 33.354 32.500 0.062 0.000 1.143 273 K HN 0.774 nan 8.250 nan 0.000 0.427 274 N N 2.348 121.141 118.700 0.154 0.000 2.699 274 N HA -0.242 4.499 4.740 0.001 0.000 0.257 274 N C -1.231 174.440 175.510 0.268 0.000 1.077 274 N CA 0.610 53.785 53.050 0.209 0.000 0.702 274 N CB -1.228 37.395 38.487 0.226 0.000 0.886 274 N HN 0.435 nan 8.380 nan 0.000 0.549 275 F N 1.306 121.326 119.950 0.118 0.000 2.368 275 F HA 0.344 4.872 4.527 0.002 0.000 0.362 275 F C 0.620 176.499 175.800 0.131 0.000 1.137 275 F CA -0.794 57.277 58.000 0.119 0.000 1.161 275 F CB 0.585 39.625 39.000 0.067 0.000 1.265 275 F HN -0.050 nan 8.300 nan 0.000 0.530 276 E N 5.652 125.991 120.200 0.231 0.000 2.227 276 E HA 0.362 4.713 4.350 0.001 0.000 0.282 276 E C -0.811 175.862 176.600 0.122 0.000 1.015 276 E CA -0.136 56.363 56.400 0.164 0.000 0.823 276 E CB 1.136 30.856 29.700 0.033 0.000 1.081 276 E HN 0.623 nan 8.360 nan 0.000 0.396 277 M N 6.004 125.590 119.600 -0.024 0.000 1.998 277 M HA 0.276 4.757 4.480 0.001 0.000 0.289 277 M C -2.234 173.851 176.300 -0.359 0.000 0.886 277 M CA -1.920 53.299 55.300 -0.135 0.000 0.853 277 M CB 1.505 34.125 32.600 0.033 0.000 1.462 277 M HN 0.215 nan 8.290 nan 0.000 0.375 278 P HA 0.029 nan 4.420 nan 0.000 0.272 278 P C -0.435 176.618 177.300 -0.412 0.000 1.239 278 P CA 0.075 62.754 63.100 -0.703 0.000 0.807 278 P CB 0.680 31.607 31.700 -1.288 0.000 0.951 279 A N 0.839 123.505 122.820 -0.258 0.000 2.257 279 A HA 0.611 4.931 4.320 0.001 0.000 0.289 279 A C 0.098 177.580 177.584 -0.169 0.000 1.095 279 A CA -0.017 51.886 52.037 -0.224 0.000 0.836 279 A CB 0.115 19.023 19.000 -0.153 0.000 1.111 279 A HN 0.679 nan 8.150 nan 0.000 0.497 280 S N -0.615 114.903 115.700 -0.302 0.000 2.543 280 S HA 0.537 5.008 4.470 0.001 0.000 0.273 280 S C -1.364 173.106 174.600 -0.216 0.000 1.152 280 S CA -0.565 57.486 58.200 -0.247 0.000 0.910 280 S CB 1.048 64.079 63.200 -0.282 0.000 1.105 280 S HN 1.539 nan 8.310 nan 0.000 0.465 281 L N 2.735 123.956 121.223 -0.004 0.000 2.316 281 L HA 0.784 5.125 4.340 0.001 0.000 0.280 281 L C -0.165 176.712 176.870 0.011 0.000 1.006 281 L CA 0.216 55.120 54.840 0.106 0.000 0.836 281 L CB 1.542 43.810 42.059 0.348 0.000 1.221 281 L HN 1.048 nan 8.230 nan 0.000 0.418 282 T N 4.028 118.576 114.554 -0.009 0.000 2.855 282 T HA 0.745 5.096 4.350 0.001 0.000 0.281 282 T C -0.605 174.103 174.700 0.012 0.000 1.007 282 T CA -0.669 61.421 62.100 -0.017 0.000 1.009 282 T CB 1.005 69.848 68.868 -0.042 0.000 0.983 282 T HN 0.534 nan 8.240 nan 0.000 0.455 283 L N 2.727 123.962 121.223 0.019 0.000 2.385 283 L HA 0.835 5.176 4.340 0.001 0.000 0.273 283 L C 0.475 177.364 176.870 0.033 0.000 0.990 283 L CA -0.886 53.973 54.840 0.031 0.000 0.821 283 L CB 2.049 44.132 42.059 0.041 0.000 1.279 283 L HN 1.059 nan 8.230 nan 0.000 0.412 284 G N 2.626 111.448 108.800 0.037 0.000 2.645 284 G HA2 0.752 4.713 3.960 0.001 0.000 0.292 284 G HA3 0.752 4.713 3.960 0.001 0.000 0.292 284 G C -1.581 173.348 174.900 0.049 0.000 1.415 284 G CA -0.602 44.526 45.100 0.047 0.000 0.785 284 G HN 0.576 nan 8.290 nan 0.000 0.483 285 L N -3.292 117.960 121.223 0.048 0.000 2.301 285 L HA 1.022 5.363 4.340 0.001 0.000 0.249 285 L C -0.867 176.017 176.870 0.024 0.000 1.069 285 L CA -1.404 53.452 54.840 0.026 0.000 0.865 285 L CB 1.901 43.958 42.059 -0.003 0.000 1.467 285 L HN 1.400 nan 8.230 nan 0.000 0.419 286 A N 0.578 123.379 122.820 -0.031 0.000 2.550 286 A HA 0.538 4.859 4.320 0.001 0.000 0.282 286 A C -1.738 175.731 177.584 -0.191 0.000 1.071 286 A CA -0.393 51.586 52.037 -0.097 0.000 0.838 286 A CB 0.523 19.512 19.000 -0.018 0.000 1.361 286 A HN 0.835 nan 8.150 nan 0.000 0.408 287 H N 1.451 120.279 119.070 -0.403 0.000 2.479 287 H HA 0.636 5.193 4.556 0.001 0.000 0.335 287 H C -0.782 174.038 175.328 -0.847 0.000 1.142 287 H CA -0.141 55.559 56.048 -0.580 0.000 1.234 287 H CB 1.712 31.073 29.762 -0.669 0.000 1.503 287 H HN 0.704 nan 8.280 nan 0.000 0.510 288 Q N 4.922 124.640 119.800 -0.136 0.000 2.695 288 Q HA 0.146 4.487 4.340 0.001 0.000 0.246 288 Q C -1.006 174.952 176.000 -0.069 0.000 0.961 288 Q CA -0.698 54.908 55.803 -0.327 0.000 0.708 288 Q CB 0.093 28.700 28.738 -0.217 0.000 1.282 288 Q HN 0.517 nan 8.270 nan 0.000 0.482 289 F N 1.001 120.910 119.950 -0.068 0.000 2.798 289 F HA 0.487 5.015 4.527 0.001 0.000 0.291 289 F C -0.064 175.726 175.800 -0.018 0.000 1.174 289 F CA -1.177 56.784 58.000 -0.065 0.000 1.392 289 F CB -0.171 38.623 39.000 -0.342 0.000 0.966 289 F HN 0.267 nan 8.300 nan 0.000 0.509 290 N N 0.986 119.850 118.700 0.274 0.000 4.383 290 N HA -0.057 4.684 4.740 0.001 0.000 0.183 290 N C -1.070 174.524 175.510 0.140 0.000 1.040 290 N CA -0.107 53.079 53.050 0.226 0.000 1.126 290 N CB 0.901 39.597 38.487 0.348 0.000 1.593 290 N HN 0.352 nan 8.380 nan 0.000 0.856 291 E N 2.744 123.000 120.200 0.094 0.000 3.057 291 E HA 0.076 4.427 4.350 0.001 0.000 0.314 291 E C 0.458 177.103 176.600 0.075 0.000 1.433 291 E CA 0.457 56.892 56.400 0.057 0.000 1.546 291 E CB 0.306 30.027 29.700 0.036 0.000 1.224 291 E HN 0.480 nan 8.360 nan 0.000 0.483 292 R N -0.688 119.875 120.500 0.106 0.000 4.886 292 R HA 0.019 4.360 4.340 0.001 0.000 0.061 292 R C -0.242 176.142 176.300 0.140 0.000 0.723 292 R CA -0.550 55.632 56.100 0.136 0.000 1.620 292 R CB -0.078 30.331 30.300 0.181 0.000 1.411 292 R HN 0.150 nan 8.270 nan 0.000 0.410 293 W N 4.510 125.734 121.300 -0.125 0.000 2.304 293 W HA 0.482 5.143 4.660 0.001 0.000 0.313 293 W C -0.697 175.671 176.519 -0.253 0.000 1.323 293 W CA -0.439 56.647 57.345 -0.433 0.000 1.223 293 W CB 0.600 29.706 29.460 -0.589 0.000 1.237 293 W HN -0.096 nan 8.180 nan 0.000 0.535 294 V N 7.091 126.828 119.914 -0.295 0.000 2.815 294 V HA 0.704 4.825 4.120 0.001 0.000 0.314 294 V C -0.596 175.182 176.094 -0.526 0.000 1.064 294 V CA -1.250 60.790 62.300 -0.433 0.000 0.952 294 V CB 1.511 33.177 31.823 -0.262 0.000 1.020 294 V HN 0.297 nan 8.190 nan 0.000 0.439 295 V N 1.389 120.970 119.914 -0.554 0.000 2.888 295 V HA 0.932 5.053 4.120 0.001 0.000 0.309 295 V C -0.229 175.671 176.094 -0.323 0.000 1.114 295 V CA -0.157 61.903 62.300 -0.401 0.000 0.940 295 V CB 2.161 33.714 31.823 -0.449 0.000 1.021 295 V HN 1.211 nan 8.190 nan 0.000 0.426 296 A N 3.058 125.758 122.820 -0.200 0.000 2.479 296 A HA 1.079 5.400 4.320 0.001 0.000 0.296 296 A C -0.716 176.866 177.584 -0.003 0.000 1.121 296 A CA -0.223 51.740 52.037 -0.123 0.000 0.743 296 A CB 2.175 21.082 19.000 -0.155 0.000 1.323 296 A HN 2.073 nan 8.150 nan 0.000 0.415 297 A N 1.511 124.359 122.820 0.047 0.000 2.511 297 A HA 0.613 4.934 4.320 0.001 0.000 0.292 297 A C -2.022 175.604 177.584 0.070 0.000 1.045 297 A CA -0.574 51.502 52.037 0.064 0.000 0.870 297 A CB 0.950 19.980 19.000 0.050 0.000 1.361 297 A HN 0.660 nan 8.150 nan 0.000 0.396 298 D N 1.210 121.652 120.400 0.071 0.000 2.527 298 D HA 0.637 5.278 4.640 0.001 0.000 0.233 298 D C -0.677 175.648 176.300 0.041 0.000 1.063 298 D CA -0.159 53.872 54.000 0.053 0.000 0.880 298 D CB 2.019 42.846 40.800 0.044 0.000 1.457 298 D HN 0.451 nan 8.370 nan 0.000 0.475 299 I N 1.172 121.759 120.570 0.028 0.000 2.389 299 I HA 0.253 4.423 4.170 0.001 0.000 0.288 299 I C 0.031 176.141 176.117 -0.012 0.000 0.999 299 I CA -0.694 60.616 61.300 0.017 0.000 1.129 299 I CB 1.796 39.812 38.000 0.027 0.000 1.288 299 I HN 0.011 nan 8.210 nan 0.000 0.444 300 K N 5.510 125.886 120.400 -0.039 0.000 2.156 300 K HA 0.658 4.979 4.320 0.001 0.000 0.250 300 K C -0.759 175.758 176.600 -0.139 0.000 0.955 300 K CA -0.802 55.434 56.287 -0.084 0.000 0.855 300 K CB 1.744 34.191 32.500 -0.088 0.000 1.101 300 K HN 0.426 nan 8.250 nan 0.000 0.434 301 R N 2.053 122.411 120.500 -0.237 0.000 2.507 301 R HA 0.395 4.735 4.340 0.001 0.000 0.298 301 R C -1.851 174.061 176.300 -0.647 0.000 1.087 301 R CA -0.217 55.620 56.100 -0.439 0.000 0.917 301 R CB 1.484 31.462 30.300 -0.536 0.000 1.173 301 R HN 0.620 nan 8.270 nan 0.000 0.472 302 A N 4.994 127.534 122.820 -0.466 0.000 2.316 302 A HA 0.302 4.623 4.320 0.001 0.000 0.311 302 A C -0.907 176.415 177.584 -0.436 0.000 1.339 302 A CA -0.386 51.397 52.037 -0.425 0.000 0.960 302 A CB -0.213 18.625 19.000 -0.268 0.000 1.152 302 A HN 0.776 nan 8.150 nan 0.000 0.547 303 Y N 2.103 122.281 120.300 -0.204 0.000 2.530 303 Y HA 0.046 4.597 4.550 0.001 0.000 0.340 303 Y C 0.737 176.544 175.900 -0.155 0.000 1.247 303 Y CA 0.313 58.341 58.100 -0.119 0.000 1.727 303 Y CB -0.131 38.274 38.460 -0.091 0.000 1.613 303 Y HN 0.922 nan 8.280 nan 0.000 0.464 304 W N 0.354 121.696 121.300 0.070 0.000 2.494 304 W HA 0.023 4.683 4.660 0.001 0.000 0.286 304 W C 2.295 178.875 176.519 0.102 0.000 1.218 304 W CA 0.795 58.178 57.345 0.062 0.000 1.313 304 W CB -0.088 29.429 29.460 0.095 0.000 1.105 304 W HN 0.572 nan 8.180 nan 0.000 0.561 305 G N -0.614 108.413 108.800 0.379 0.000 2.527 305 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 305 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 305 G C 0.674 175.692 174.900 0.197 0.000 1.117 305 G CA 1.122 46.382 45.100 0.267 0.000 0.759 305 G HN 0.109 nan 8.290 nan 0.000 0.556 306 D N -0.352 120.154 120.400 0.176 0.000 2.319 306 D HA 0.130 4.771 4.640 0.001 0.000 0.230 306 D C 0.222 176.560 176.300 0.062 0.000 1.094 306 D CA -0.022 54.033 54.000 0.092 0.000 0.856 306 D CB 0.294 41.127 40.800 0.055 0.000 0.915 306 D HN 0.040 nan 8.370 nan 0.000 0.517 307 V N 1.953 121.930 119.914 0.104 0.000 2.304 307 V HA 0.216 4.336 4.120 0.001 0.000 0.278 307 V C 0.832 176.993 176.094 0.111 0.000 1.018 307 V CA -0.287 62.025 62.300 0.021 0.000 0.814 307 V CB 1.374 33.153 31.823 -0.075 0.000 1.021 307 V HN 0.107 nan 8.190 nan 0.000 0.440 308 M N 1.374 121.043 119.600 0.115 0.000 2.367 308 M HA 0.171 4.652 4.480 0.001 0.000 0.256 308 M C 0.726 177.136 176.300 0.185 0.000 1.091 308 M CA 0.184 55.574 55.300 0.150 0.000 1.049 308 M CB -0.021 32.636 32.600 0.095 0.000 1.406 308 M HN 0.832 nan 8.290 nan 0.000 0.498 309 D N 0.844 121.378 120.400 0.224 0.000 2.376 309 D HA 0.186 4.827 4.640 0.001 0.000 0.268 309 D C -0.358 176.099 176.300 0.262 0.000 1.252 309 D CA -0.295 53.831 54.000 0.210 0.000 1.041 309 D CB 0.325 41.232 40.800 0.179 0.000 1.109 309 D HN -0.154 nan 8.370 nan 0.000 0.552 310 S N -1.127 114.650 115.700 0.129 0.000 2.500 310 S HA 0.324 4.795 4.470 0.001 0.000 0.301 310 S C -0.445 174.128 174.600 -0.046 0.000 1.092 310 S CA -0.878 57.312 58.200 -0.018 0.000 1.030 310 S CB 1.212 64.398 63.200 -0.024 0.000 1.031 310 S HN 0.576 nan 8.310 nan 0.000 0.483 311 M N 3.815 123.289 119.600 -0.210 0.000 2.188 311 M HA 0.216 4.697 4.480 0.001 0.000 0.354 311 M C -0.456 175.800 176.300 -0.073 0.000 1.342 311 M CA 0.187 55.419 55.300 -0.113 0.000 1.117 311 M CB -0.072 32.410 32.600 -0.198 0.000 1.670 311 M HN 0.709 nan 8.290 nan 0.000 0.466 312 N N 4.179 122.869 118.700 -0.017 0.000 2.407 312 N HA 0.422 5.163 4.740 0.001 0.000 0.277 312 N C -1.726 173.779 175.510 -0.009 0.000 0.995 312 N CA -0.696 52.346 53.050 -0.014 0.000 0.903 312 N CB 1.550 40.042 38.487 0.008 0.000 1.218 312 N HN 0.531 nan 8.380 nan 0.000 0.487 313 V N 2.996 122.891 119.914 -0.031 0.000 2.259 313 V HA 0.412 4.533 4.120 0.001 0.000 0.267 313 V C 0.264 176.366 176.094 0.013 0.000 1.051 313 V CA -0.632 61.642 62.300 -0.043 0.000 0.830 313 V CB 0.241 31.979 31.823 -0.143 0.000 1.080 313 V HN 0.724 nan 8.190 nan 0.000 0.467 314 A N 5.007 127.860 122.820 0.055 0.000 2.309 314 A HA 0.819 5.140 4.320 0.001 0.000 0.298 314 A C -0.932 176.777 177.584 0.207 0.000 1.165 314 A CA -0.291 51.809 52.037 0.105 0.000 0.821 314 A CB 0.759 19.799 19.000 0.068 0.000 1.102 314 A HN 0.676 nan 8.150 nan 0.000 0.500 315 F N 2.733 122.727 119.950 0.073 0.000 2.518 315 F HA 0.736 5.264 4.527 0.001 0.000 0.323 315 F C -1.136 174.712 175.800 0.080 0.000 1.129 315 F CA -1.697 56.370 58.000 0.111 0.000 0.920 315 F CB 1.112 40.249 39.000 0.229 0.000 1.160 315 F HN 0.411 nan 8.300 nan 0.000 0.440 316 I N 5.519 125.887 120.570 -0.338 0.000 2.466 316 I HA 0.467 4.638 4.170 0.001 0.000 0.289 316 I C -0.505 175.288 176.117 -0.540 0.000 1.026 316 I CA -0.348 60.666 61.300 -0.476 0.000 1.078 316 I CB 2.124 40.035 38.000 -0.150 0.000 1.249 316 I HN 0.755 nan 8.210 nan 0.000 0.429 317 S N 3.986 119.348 115.700 -0.563 0.000 2.841 317 S HA 0.471 4.942 4.470 0.001 0.000 0.318 317 S C 0.331 174.833 174.600 -0.163 0.000 1.127 317 S CA -0.690 57.335 58.200 -0.292 0.000 0.883 317 S CB 1.851 64.881 63.200 -0.283 0.000 1.271 317 S HN 0.621 nan 8.310 nan 0.000 0.567 318 Q N -0.025 119.724 119.800 -0.086 0.000 2.008 318 Q HA 0.174 4.515 4.340 0.001 0.000 0.196 318 Q C 1.937 177.896 176.000 -0.068 0.000 0.973 318 Q CA 1.018 56.786 55.803 -0.059 0.000 0.826 318 Q CB -0.570 28.150 28.738 -0.030 0.000 0.894 318 Q HN 0.600 nan 8.270 nan 0.000 0.439 319 L N 0.246 121.432 121.223 -0.063 0.000 2.351 319 L HA -0.138 4.203 4.340 0.001 0.000 0.220 319 L C 1.093 177.918 176.870 -0.074 0.000 1.127 319 L CA 1.129 55.934 54.840 -0.058 0.000 0.786 319 L CB -0.773 41.258 42.059 -0.047 0.000 0.914 319 L HN 0.436 nan 8.230 nan 0.000 0.443 320 G N -1.763 106.968 108.800 -0.116 0.000 2.339 320 G HA2 0.305 4.265 3.960 0.001 0.000 0.275 320 G HA3 0.305 4.265 3.960 0.001 0.000 0.275 320 G C -0.822 173.949 174.900 -0.216 0.000 1.323 320 G CA -0.463 44.562 45.100 -0.125 0.000 0.927 320 G HN 0.244 nan 8.290 nan 0.000 0.486 321 G N -1.437 107.262 108.800 -0.168 0.000 3.105 321 G HA2 0.828 4.789 3.960 0.001 0.000 0.277 321 G HA3 0.828 4.789 3.960 0.001 0.000 0.277 321 G C -1.335 173.528 174.900 -0.063 0.000 1.375 321 G CA -0.650 44.323 45.100 -0.212 0.000 0.962 321 G HN 1.141 nan 8.290 nan 0.000 0.541 322 I N 0.020 120.605 120.570 0.025 0.000 2.785 322 I HA 0.323 4.493 4.170 0.001 0.000 0.293 322 I C -2.166 174.062 176.117 0.184 0.000 1.446 322 I CA -0.644 60.753 61.300 0.162 0.000 1.028 322 I CB 2.721 40.925 38.000 0.339 0.000 1.349 322 I HN 0.579 nan 8.210 nan 0.000 0.438 323 D N 5.700 126.180 120.400 0.134 0.000 2.859 323 D HA 0.509 5.149 4.640 0.001 0.000 0.223 323 D C -2.004 174.336 176.300 0.067 0.000 1.218 323 D CA -0.192 53.866 54.000 0.096 0.000 0.850 323 D CB 3.065 43.899 40.800 0.056 0.000 1.656 323 D HN 0.170 nan 8.370 nan 0.000 0.484 324 V N 1.729 121.662 119.914 0.032 0.000 2.531 324 V HA 0.721 4.842 4.120 0.001 0.000 0.301 324 V C 0.050 176.127 176.094 -0.028 0.000 1.034 324 V CA -0.675 61.623 62.300 -0.003 0.000 0.865 324 V CB 1.259 33.062 31.823 -0.034 0.000 0.995 324 V HN 0.734 nan 8.190 nan 0.000 0.424 325 A N 6.105 128.907 122.820 -0.031 0.000 2.317 325 A HA 0.958 5.278 4.320 0.001 0.000 0.327 325 A C -0.954 176.587 177.584 -0.072 0.000 1.178 325 A CA -0.514 51.496 52.037 -0.044 0.000 0.817 325 A CB 0.885 19.869 19.000 -0.028 0.000 1.189 325 A HN 0.805 nan 8.150 nan 0.000 0.489 326 L N 4.160 125.321 121.223 -0.104 0.000 2.446 326 L HA 0.410 4.751 4.340 0.001 0.000 0.268 326 L C -2.514 174.240 176.870 -0.194 0.000 0.975 326 L CA -1.753 52.999 54.840 -0.147 0.000 0.848 326 L CB 2.625 44.582 42.059 -0.170 0.000 1.225 326 L HN 0.535 nan 8.230 nan 0.000 0.410 327 P HA 0.208 nan 4.420 nan 0.000 0.276 327 P C -0.156 177.040 177.300 -0.173 0.000 1.244 327 P CA -0.162 62.864 63.100 -0.124 0.000 0.801 327 P CB 1.606 33.267 31.700 -0.064 0.000 1.006 328 H N 1.802 120.901 119.070 0.048 0.000 2.265 328 H HA 0.100 4.656 4.556 0.001 0.000 0.305 328 H C 0.505 175.710 175.328 -0.204 0.000 1.054 328 H CA 1.227 57.362 56.048 0.146 0.000 1.296 328 H CB -0.231 29.725 29.762 0.324 0.000 1.395 328 H HN 0.410 nan 8.280 nan 0.000 0.502 329 R N -0.595 119.931 120.500 0.044 0.000 3.422 329 R HA -0.196 4.145 4.340 0.001 0.000 0.267 329 R C -1.482 174.640 176.300 -0.298 0.000 1.074 329 R CA 0.169 56.187 56.100 -0.136 0.000 0.718 329 R CB -2.504 27.654 30.300 -0.236 0.000 1.157 329 R HN 0.336 nan 8.270 nan 0.000 0.440 330 Y N -0.027 120.288 120.300 0.026 0.000 2.328 330 Y HA 0.301 4.852 4.550 0.002 0.000 0.333 330 Y C 0.990 176.962 175.900 0.120 0.000 0.958 330 Y CA -0.934 57.156 58.100 -0.017 0.000 1.167 330 Y CB 1.589 39.886 38.460 -0.271 0.000 1.151 330 Y HN 0.065 nan 8.280 nan 0.000 0.470 331 Q N 1.473 121.404 119.800 0.218 0.000 2.544 331 Q HA 0.139 4.480 4.340 0.001 0.000 0.194 331 Q C -0.458 175.690 176.000 0.247 0.000 1.104 331 Q CA -0.188 55.734 55.803 0.199 0.000 1.131 331 Q CB 0.534 29.347 28.738 0.125 0.000 1.210 331 Q HN 0.538 nan 8.270 nan 0.000 0.639 332 D N 0.285 120.796 120.400 0.186 0.000 2.372 332 D HA 0.189 4.830 4.640 0.001 0.000 0.243 332 D C -0.504 175.841 176.300 0.075 0.000 1.121 332 D CA 0.413 54.499 54.000 0.143 0.000 0.898 332 D CB 0.566 41.416 40.800 0.084 0.000 1.202 332 D HN 0.331 nan 8.370 nan 0.000 0.428 333 I N 1.357 121.942 120.570 0.025 0.000 2.382 333 I HA 0.101 4.272 4.170 0.001 0.000 0.286 333 I C -0.108 175.958 176.117 -0.085 0.000 1.002 333 I CA -0.379 60.902 61.300 -0.032 0.000 1.135 333 I CB 1.635 39.592 38.000 -0.073 0.000 1.288 333 I HN 0.004 nan 8.210 nan 0.000 0.448 334 T N 5.875 120.387 114.554 -0.070 0.000 2.770 334 T HA 0.390 4.741 4.350 0.001 0.000 0.297 334 T C -0.079 174.574 174.700 -0.079 0.000 0.997 334 T CA -0.450 61.602 62.100 -0.079 0.000 0.949 334 T CB 1.192 70.034 68.868 -0.043 0.000 0.941 334 T HN 0.153 nan 8.240 nan 0.000 0.457 335 V N 2.889 122.759 119.914 -0.074 0.000 2.394 335 V HA 0.758 4.879 4.120 0.001 0.000 0.282 335 V C 0.324 176.406 176.094 -0.021 0.000 1.031 335 V CA -0.924 61.339 62.300 -0.061 0.000 0.881 335 V CB 1.052 32.842 31.823 -0.055 0.000 0.982 335 V HN 1.029 nan 8.190 nan 0.000 0.451 336 A N 4.197 127.025 122.820 0.013 0.000 2.337 336 A HA 0.949 5.270 4.320 0.001 0.000 0.329 336 A C -0.063 177.568 177.584 0.078 0.000 1.146 336 A CA -0.418 51.659 52.037 0.067 0.000 0.800 336 A CB 1.465 20.541 19.000 0.126 0.000 1.220 336 A HN 1.195 nan 8.150 nan 0.000 0.472 337 S N 1.262 117.014 115.700 0.087 0.000 2.562 337 S HA 0.622 5.093 4.470 0.001 0.000 0.274 337 S C -0.593 174.081 174.600 0.123 0.000 1.160 337 S CA -0.597 57.664 58.200 0.102 0.000 0.933 337 S CB 0.314 63.547 63.200 0.055 0.000 1.100 337 S HN 1.363 nan 8.310 nan 0.000 0.468 338 I N -0.045 120.624 120.570 0.166 0.000 2.707 338 I HA 1.014 5.184 4.170 0.001 0.000 0.309 338 I C 0.258 176.459 176.117 0.141 0.000 1.001 338 I CA -0.907 60.478 61.300 0.143 0.000 1.129 338 I CB 1.601 39.695 38.000 0.156 0.000 1.308 338 I HN 0.851 nan 8.210 nan 0.000 0.466 339 G N 2.066 110.921 108.800 0.091 0.000 2.733 339 G HA2 0.803 4.764 3.960 0.001 0.000 0.288 339 G HA3 0.803 4.764 3.960 0.001 0.000 0.288 339 G C -1.249 173.674 174.900 0.038 0.000 1.373 339 G CA -0.642 44.504 45.100 0.075 0.000 0.895 339 G HN 0.763 nan 8.290 nan 0.000 0.479 340 T N -1.264 113.319 114.554 0.048 0.000 2.775 340 T HA 0.703 5.054 4.350 0.001 0.000 0.320 340 T C -1.262 173.486 174.700 0.080 0.000 1.597 340 T CA 0.164 62.307 62.100 0.072 0.000 1.022 340 T CB 1.736 70.759 68.868 0.259 0.000 1.485 340 T HN 1.914 nan 8.240 nan 0.000 0.494 341 A N 1.542 124.417 122.820 0.091 0.000 2.522 341 A HA 0.629 4.949 4.320 0.001 0.000 0.290 341 A C -1.904 175.764 177.584 0.141 0.000 1.047 341 A CA -0.695 51.412 52.037 0.117 0.000 0.935 341 A CB 0.331 19.354 19.000 0.039 0.000 1.451 341 A HN 0.659 nan 8.150 nan 0.000 0.398 342 Y N 1.081 121.493 120.300 0.186 0.000 2.403 342 Y HA 0.536 5.087 4.550 0.001 0.000 0.323 342 Y C 0.836 176.809 175.900 0.122 0.000 1.226 342 Y CA -0.001 58.199 58.100 0.166 0.000 1.235 342 Y CB 1.634 40.141 38.460 0.080 0.000 1.248 342 Y HN 0.539 nan 8.280 nan 0.000 0.489 343 K N 2.550 123.124 120.400 0.289 0.000 2.414 343 K HA 0.085 4.406 4.320 0.001 0.000 0.251 343 K C -0.108 176.605 176.600 0.189 0.000 1.037 343 K CA -0.416 55.988 56.287 0.196 0.000 0.980 343 K CB 0.438 33.020 32.500 0.137 0.000 1.280 343 K HN 0.710 nan 8.250 nan 0.000 0.451 344 Y N 3.053 123.375 120.300 0.037 0.000 2.228 344 Y HA -0.346 4.205 4.550 0.002 0.000 0.285 344 Y C 0.839 176.732 175.900 -0.012 0.000 1.178 344 Y CA 1.807 59.900 58.100 -0.013 0.000 1.202 344 Y CB 0.235 38.661 38.460 -0.056 0.000 0.974 344 Y HN 0.729 nan 8.280 nan 0.000 0.527 345 N N -2.695 116.088 118.700 0.138 0.000 3.439 345 N HA -0.097 4.644 4.740 0.001 0.000 0.285 345 N C -0.592 174.961 175.510 0.070 0.000 1.386 345 N CA 0.076 53.168 53.050 0.069 0.000 0.824 345 N CB -0.599 37.924 38.487 0.061 0.000 1.632 345 N HN 0.088 nan 8.380 nan 0.000 0.421 346 N N -0.357 118.376 118.700 0.055 0.000 2.680 346 N HA -0.091 4.650 4.740 0.001 0.000 0.197 346 N C -0.579 174.971 175.510 0.067 0.000 1.288 346 N CA 1.020 54.106 53.050 0.060 0.000 0.924 346 N CB -0.174 38.344 38.487 0.053 0.000 1.025 346 N HN 0.382 nan 8.380 nan 0.000 0.447 347 D N 0.137 120.562 120.400 0.042 0.000 3.061 347 D HA 0.316 4.957 4.640 0.001 0.000 0.243 347 D C 0.456 176.711 176.300 -0.075 0.000 1.572 347 D CA -0.131 53.859 54.000 -0.016 0.000 1.269 347 D CB 0.164 40.894 40.800 -0.116 0.000 1.023 347 D HN -0.020 nan 8.370 nan 0.000 0.280 348 L N 0.990 122.127 121.223 -0.143 0.000 2.452 348 L HA 0.356 4.697 4.340 0.001 0.000 0.267 348 L C -0.340 176.553 176.870 0.038 0.000 1.188 348 L CA 0.410 55.173 54.840 -0.129 0.000 0.821 348 L CB 0.887 42.804 42.059 -0.236 0.000 1.102 348 L HN 0.110 nan 8.230 nan 0.000 0.470 349 T N 3.311 117.893 114.554 0.047 0.000 3.031 349 T HA 0.484 4.835 4.350 0.001 0.000 0.305 349 T C -0.526 174.229 174.700 0.091 0.000 0.985 349 T CA -0.560 61.603 62.100 0.105 0.000 1.008 349 T CB 1.040 69.974 68.868 0.110 0.000 1.005 349 T HN 0.259 nan 8.240 nan 0.000 0.444 350 L N 4.306 125.603 121.223 0.124 0.000 2.305 350 L HA 0.689 5.030 4.340 0.001 0.000 0.284 350 L C 0.383 177.332 176.870 0.132 0.000 1.013 350 L CA -1.084 53.810 54.840 0.090 0.000 0.819 350 L CB 1.217 43.305 42.059 0.048 0.000 1.227 350 L HN 0.514 nan 8.230 nan 0.000 0.417 351 R N 2.868 123.428 120.500 0.101 0.000 2.892 351 R HA 0.967 5.308 4.340 0.001 0.000 0.265 351 R C -1.083 175.282 176.300 0.107 0.000 1.025 351 R CA -1.097 55.075 56.100 0.120 0.000 0.982 351 R CB 2.404 32.770 30.300 0.110 0.000 1.185 351 R HN 0.618 nan 8.270 nan 0.000 0.484 352 A N 0.467 123.371 122.820 0.140 0.000 2.511 352 A HA 0.616 4.937 4.320 0.001 0.000 0.292 352 A C -0.943 176.770 177.584 0.214 0.000 1.045 352 A CA -0.262 51.886 52.037 0.186 0.000 0.870 352 A CB 1.651 20.700 19.000 0.082 0.000 1.361 352 A HN 0.924 nan 8.150 nan 0.000 0.396 353 G N -0.055 108.886 108.800 0.236 0.000 3.042 353 G HA2 0.743 4.704 3.960 0.001 0.000 0.278 353 G HA3 0.743 4.704 3.960 0.001 0.000 0.278 353 G C -1.530 173.558 174.900 0.313 0.000 1.371 353 G CA -0.751 44.490 45.100 0.235 0.000 1.009 353 G HN 1.604 nan 8.290 nan 0.000 0.523 354 Y N 0.057 120.438 120.300 0.135 0.000 2.544 354 Y HA 0.583 5.134 4.550 0.001 0.000 0.342 354 Y C -0.792 175.192 175.900 0.140 0.000 1.062 354 Y CA -0.843 57.342 58.100 0.142 0.000 1.023 354 Y CB 2.313 40.858 38.460 0.142 0.000 1.308 354 Y HN 0.883 nan 8.280 nan 0.000 0.457 355 S N 4.481 119.941 115.700 -0.400 0.000 2.750 355 S HA 0.331 4.802 4.470 0.001 0.000 0.276 355 S C -1.967 172.444 174.600 -0.315 0.000 1.165 355 S CA -0.650 57.404 58.200 -0.243 0.000 1.047 355 S CB 0.681 63.836 63.200 -0.076 0.000 1.056 355 S HN 0.731 nan 8.310 nan 0.000 0.481 356 Y N 4.051 124.160 120.300 -0.320 0.000 2.350 356 Y HA 0.660 5.211 4.550 0.001 0.000 0.340 356 Y C 0.051 175.906 175.900 -0.076 0.000 1.006 356 Y CA -0.612 57.373 58.100 -0.193 0.000 1.166 356 Y CB 0.672 39.111 38.460 -0.034 0.000 1.168 356 Y HN 1.038 nan 8.280 nan 0.000 0.502 357 A N 6.224 128.699 122.820 -0.575 0.000 2.279 357 A HA 0.662 4.982 4.320 0.001 0.000 0.303 357 A C -0.664 176.476 177.584 -0.740 0.000 1.108 357 A CA -0.402 51.350 52.037 -0.476 0.000 0.830 357 A CB 1.102 19.955 19.000 -0.246 0.000 1.106 357 A HN 0.874 nan 8.150 nan 0.000 0.493 366 I N 1.769 122.340 120.570 0.002 0.000 2.556 366 I HA 0.224 4.395 4.170 0.001 0.000 0.284 366 I C 0.502 176.613 176.117 -0.010 0.000 1.114 366 I CA 0.208 61.517 61.300 0.015 0.000 1.418 366 I CB 1.190 39.210 38.000 0.034 0.000 1.394 366 I HN 0.307 nan 8.210 nan 0.000 0.552 367 L N 8.848 130.055 121.223 -0.026 0.000 2.487 367 L HA 0.218 4.558 4.340 0.001 0.000 0.261 367 L C -1.756 175.061 176.870 -0.089 0.000 1.223 367 L CA -1.086 53.717 54.840 -0.062 0.000 0.883 367 L CB 1.814 43.831 42.059 -0.069 0.000 1.065 367 L HN 0.292 nan 8.230 nan 0.000 0.488 368 P HA -0.256 nan 4.420 nan 0.000 0.221 368 P C 1.311 178.500 177.300 -0.184 0.000 1.153 368 P CA 1.146 64.101 63.100 -0.241 0.000 0.858 368 P CB 0.375 31.680 31.700 -0.659 0.000 0.783 369 V N -1.754 118.055 119.914 -0.176 0.000 3.541 369 V HA 0.101 4.222 4.120 0.001 0.000 0.267 369 V C 0.868 176.954 176.094 -0.013 0.000 1.213 369 V CA 0.630 62.894 62.300 -0.060 0.000 1.149 369 V CB -0.269 31.496 31.823 -0.097 0.000 0.822 369 V HN -0.028 nan 8.190 nan 0.000 0.462 370 I N 2.981 123.529 120.570 -0.037 0.000 2.649 370 I HA 0.310 4.481 4.170 0.001 0.000 0.275 370 I C -2.504 173.588 176.117 -0.042 0.000 1.153 370 I CA -1.339 59.943 61.300 -0.030 0.000 1.069 370 I CB 1.934 39.905 38.000 -0.048 0.000 1.227 370 I HN 0.124 nan 8.210 nan 0.000 0.505 371 P HA 0.238 nan 4.420 nan 0.000 0.275 371 P C -0.158 177.135 177.300 -0.012 0.000 1.227 371 P CA -0.187 62.785 63.100 -0.212 0.000 0.781 371 P CB 1.408 32.724 31.700 -0.639 0.000 0.906 372 A N 4.069 126.966 122.820 0.128 0.000 2.445 372 A HA 0.247 4.568 4.320 0.001 0.000 0.242 372 A C 0.291 178.170 177.584 0.492 0.000 1.075 372 A CA -0.558 51.709 52.037 0.384 0.000 0.777 372 A CB -0.581 18.652 19.000 0.389 0.000 1.013 372 A HN 0.636 nan 8.150 nan 0.000 0.493 373 Y N 0.481 120.924 120.300 0.238 0.000 2.683 373 Y HA 0.444 4.995 4.550 0.001 0.000 0.340 373 Y C -0.447 175.507 175.900 0.090 0.000 1.245 373 Y CA -0.877 57.309 58.100 0.143 0.000 1.485 373 Y CB 0.039 38.496 38.460 -0.005 0.000 1.328 373 Y HN 0.430 nan 8.280 nan 0.000 0.603 374 L N 3.981 125.118 121.223 -0.144 0.000 2.379 374 L HA 0.290 4.631 4.340 0.001 0.000 0.269 374 L C 0.998 177.556 176.870 -0.520 0.000 1.084 374 L CA -0.472 54.144 54.840 -0.374 0.000 0.802 374 L CB 1.402 43.236 42.059 -0.375 0.000 1.175 374 L HN 0.752 nan 8.230 nan 0.000 0.448 375 K N 1.212 121.305 120.400 -0.511 0.000 2.099 375 K HA 0.164 4.485 4.320 0.001 0.000 0.203 375 K C 0.218 176.672 176.600 -0.243 0.000 1.047 375 K CA 0.509 56.533 56.287 -0.438 0.000 0.963 375 K CB 0.093 32.358 32.500 -0.392 0.000 0.759 375 K HN 0.444 nan 8.250 nan 0.000 0.451 376 R N 1.196 121.570 120.500 -0.209 0.000 2.500 376 R HA 0.281 4.622 4.340 0.001 0.000 0.275 376 R C -0.183 175.891 176.300 -0.377 0.000 1.051 376 R CA -0.201 55.793 56.100 -0.176 0.000 1.088 376 R CB 0.786 31.074 30.300 -0.020 0.000 1.063 376 R HN 0.181 nan 8.270 nan 0.000 0.511 377 H N 0.082 119.000 119.070 -0.254 0.000 3.086 377 H HA 0.260 4.817 4.556 0.001 0.000 0.353 377 H C -1.365 173.940 175.328 -0.039 0.000 1.134 377 H CA -0.492 55.481 56.048 -0.126 0.000 1.248 377 H CB 2.203 31.888 29.762 -0.128 0.000 1.878 377 H HN 0.207 nan 8.280 nan 0.000 0.527 378 V N 2.324 122.369 119.914 0.220 0.000 2.540 378 V HA 0.367 4.488 4.120 0.001 0.000 0.302 378 V C 0.017 176.088 176.094 -0.038 0.000 1.035 378 V CA -0.400 62.021 62.300 0.201 0.000 0.873 378 V CB 2.110 34.036 31.823 0.173 0.000 0.992 378 V HN 0.795 nan 8.190 nan 0.000 0.428 379 T N 5.953 120.526 114.554 0.031 0.000 2.881 379 T HA 0.715 5.066 4.350 0.001 0.000 0.290 379 T C -1.106 173.743 174.700 0.248 0.000 1.000 379 T CA -0.180 61.898 62.100 -0.038 0.000 0.978 379 T CB 0.557 69.448 68.868 0.038 0.000 0.997 379 T HN 0.373 nan 8.240 nan 0.000 0.443 380 F N 1.995 121.846 119.950 -0.164 0.000 2.598 380 F HA 0.809 5.337 4.527 0.001 0.000 0.327 380 F C 0.986 176.746 175.800 -0.067 0.000 1.057 380 F CA -1.045 56.896 58.000 -0.100 0.000 0.957 380 F CB 2.673 41.590 39.000 -0.139 0.000 1.278 380 F HN 0.870 nan 8.300 nan 0.000 0.484 381 G N -0.060 108.840 108.800 0.167 0.000 2.340 381 G HA2 0.458 4.419 3.960 0.001 0.000 0.300 381 G HA3 0.458 4.419 3.960 0.001 0.000 0.300 381 G C -1.868 173.072 174.900 0.068 0.000 1.488 381 G CA -0.173 44.984 45.100 0.095 0.000 0.878 381 G HN 1.000 nan 8.290 nan 0.000 0.618 382 G N -1.135 107.701 108.800 0.060 0.000 2.649 382 G HA2 0.724 4.685 3.960 0.001 0.000 0.290 382 G HA3 0.724 4.685 3.960 0.001 0.000 0.290 382 G C -1.633 173.310 174.900 0.072 0.000 1.426 382 G CA -0.064 45.069 45.100 0.055 0.000 0.794 382 G HN 0.780 nan 8.290 nan 0.000 0.483 383 E N -0.688 119.562 120.200 0.083 0.000 2.224 383 E HA 0.477 4.828 4.350 0.001 0.000 0.265 383 E C -1.886 174.801 176.600 0.144 0.000 0.878 383 E CA -0.849 55.622 56.400 0.119 0.000 0.759 383 E CB 2.029 31.808 29.700 0.133 0.000 1.164 383 E HN 0.367 nan 8.360 nan 0.000 0.414 384 Y N 4.935 125.245 120.300 0.017 0.000 2.721 384 Y HA 0.274 4.825 4.550 0.002 0.000 0.328 384 Y C -0.790 175.151 175.900 0.069 0.000 1.003 384 Y CA -1.367 56.733 58.100 -0.001 0.000 1.275 384 Y CB 0.344 38.745 38.460 -0.098 0.000 1.097 384 Y HN 0.526 nan 8.280 nan 0.000 0.514 385 D N 5.098 125.809 120.400 0.518 0.000 2.344 385 D HA 0.120 4.761 4.640 0.001 0.000 0.244 385 D C 0.108 176.915 176.300 0.844 0.000 1.134 385 D CA 0.357 54.732 54.000 0.625 0.000 0.930 385 D CB 1.056 42.066 40.800 0.351 0.000 1.175 385 D HN 0.539 nan 8.370 nan 0.000 0.437 386 F N -1.220 118.868 119.950 0.231 0.000 3.145 386 F HA 0.269 4.797 4.527 0.001 0.000 0.358 386 F C 0.158 176.032 175.800 0.123 0.000 1.216 386 F CA -0.683 57.426 58.000 0.182 0.000 0.984 386 F CB -0.087 38.954 39.000 0.067 0.000 1.479 386 F HN 0.201 nan 8.300 nan 0.000 0.506 387 D N 0.817 121.117 120.400 -0.167 0.000 1.979 387 D HA 0.077 4.718 4.640 0.001 0.000 0.399 387 D C 1.132 177.386 176.300 -0.076 0.000 1.016 387 D CA 1.290 55.165 54.000 -0.208 0.000 0.928 387 D CB 0.560 41.091 40.800 -0.449 0.000 1.739 387 D HN 0.154 nan 8.370 nan 0.000 0.537 388 K N -0.324 120.057 120.400 -0.030 0.000 3.509 388 K HA -0.134 4.187 4.320 0.001 0.000 0.302 388 K C -0.555 176.041 176.600 -0.007 0.000 1.355 388 K CA 1.348 57.644 56.287 0.014 0.000 0.953 388 K CB -0.705 31.807 32.500 0.020 0.000 1.321 388 K HN 0.123 nan 8.250 nan 0.000 0.461 389 D N -0.576 119.795 120.400 -0.048 0.000 2.516 389 D HA 0.177 4.818 4.640 0.001 0.000 0.241 389 D C -0.873 175.385 176.300 -0.070 0.000 1.246 389 D CA 0.175 54.155 54.000 -0.034 0.000 0.808 389 D CB 1.027 41.817 40.800 -0.017 0.000 1.147 389 D HN 0.097 nan 8.370 nan 0.000 0.527 390 S N 0.019 115.639 115.700 -0.132 0.000 2.564 390 S HA 0.692 5.163 4.470 0.001 0.000 0.274 390 S C -0.729 173.983 174.600 0.187 0.000 1.124 390 S CA -0.820 57.310 58.200 -0.117 0.000 0.869 390 S CB 3.320 66.262 63.200 -0.429 0.000 1.105 390 S HN 0.087 nan 8.310 nan 0.000 0.472 391 R N 1.006 121.892 120.500 0.644 0.000 2.716 391 R HA 0.628 4.969 4.340 0.001 0.000 0.271 391 R C -2.204 174.454 176.300 0.597 0.000 1.028 391 R CA -0.607 55.932 56.100 0.731 0.000 0.883 391 R CB 1.128 31.631 30.300 0.337 0.000 1.250 391 R HN 0.713 nan 8.270 nan 0.000 0.465 392 I N 2.925 123.666 120.570 0.285 0.000 2.512 392 I HA 0.320 4.491 4.170 0.001 0.000 0.287 392 I C -1.060 175.117 176.117 0.099 0.000 1.069 392 I CA -0.878 60.492 61.300 0.117 0.000 1.056 392 I CB 2.124 40.029 38.000 -0.157 0.000 1.229 392 I HN 0.517 nan 8.210 nan 0.000 0.429 393 N N 7.096 125.848 118.700 0.087 0.000 2.399 393 N HA 0.514 5.255 4.740 0.001 0.000 0.295 393 N C -1.481 174.055 175.510 0.043 0.000 1.048 393 N CA -0.522 52.571 53.050 0.070 0.000 0.886 393 N CB 2.969 41.492 38.487 0.061 0.000 1.185 393 N HN 0.298 nan 8.380 nan 0.000 0.487 394 L N 1.904 123.154 121.223 0.044 0.000 2.439 394 L HA 0.717 5.058 4.340 0.001 0.000 0.270 394 L C -1.340 175.554 176.870 0.040 0.000 0.972 394 L CA -0.465 54.394 54.840 0.033 0.000 0.836 394 L CB 1.047 43.123 42.059 0.027 0.000 1.255 394 L HN 0.618 nan 8.230 nan 0.000 0.404 395 A N 5.177 128.016 122.820 0.032 0.000 2.515 395 A HA 0.918 5.239 4.320 0.001 0.000 0.296 395 A C -1.266 176.322 177.584 0.008 0.000 1.094 395 A CA -0.495 51.560 52.037 0.030 0.000 0.718 395 A CB 2.026 21.045 19.000 0.032 0.000 1.307 395 A HN 0.794 nan 8.150 nan 0.000 0.408 396 I N -1.989 118.560 120.570 -0.035 0.000 2.644 396 I HA 0.708 4.879 4.170 0.001 0.000 0.291 396 I C -0.802 175.165 176.117 -0.251 0.000 1.180 396 I CA -0.312 60.926 61.300 -0.103 0.000 1.040 396 I CB 2.124 40.055 38.000 -0.115 0.000 1.255 396 I HN 0.259 nan 8.210 nan 0.000 0.422 397 S N 5.623 121.229 115.700 -0.157 0.000 2.502 397 S HA 0.658 5.129 4.470 0.001 0.000 0.304 397 S C -0.823 173.819 174.600 0.070 0.000 1.097 397 S CA -0.388 57.733 58.200 -0.132 0.000 1.045 397 S CB 0.846 64.029 63.200 -0.029 0.000 1.019 397 S HN 0.507 nan 8.310 nan 0.000 0.481 398 F N 1.664 121.629 119.950 0.026 0.000 2.391 398 F HA 0.427 4.954 4.527 0.001 0.000 0.359 398 F C 1.265 177.079 175.800 0.023 0.000 1.122 398 F CA -0.901 57.096 58.000 -0.005 0.000 1.120 398 F CB 1.118 40.051 39.000 -0.111 0.000 1.142 398 F HN 0.745 nan 8.300 nan 0.000 0.483 399 G N 6.092 114.985 108.800 0.155 0.000 2.444 399 G HA2 0.359 4.320 3.960 0.001 0.000 0.303 399 G HA3 0.359 4.320 3.960 0.001 0.000 0.303 399 G C -0.280 174.474 174.900 -0.245 0.000 1.032 399 G CA -0.607 44.366 45.100 -0.211 0.000 1.137 399 G HN 0.579 nan 8.290 nan 0.000 0.430 400 L N 2.673 123.714 121.223 -0.303 0.000 2.433 400 L HA 0.183 4.524 4.340 0.001 0.000 0.275 400 L C 1.382 178.125 176.870 -0.212 0.000 1.128 400 L CA -0.710 54.019 54.840 -0.186 0.000 0.875 400 L CB 0.370 42.370 42.059 -0.099 0.000 1.171 400 L HN 0.613 nan 8.230 nan 0.000 0.463 401 R N 3.590 123.985 120.500 -0.175 0.000 2.504 401 R HA -0.103 4.238 4.340 0.001 0.000 0.302 401 R C -0.530 175.690 176.300 -0.133 0.000 0.893 401 R CA 0.856 56.858 56.100 -0.164 0.000 1.138 401 R CB 0.170 30.405 30.300 -0.107 0.000 0.880 401 R HN 0.592 nan 8.270 nan 0.000 0.415 402 E N 3.277 123.388 120.200 -0.149 0.000 2.234 402 E HA 0.202 4.553 4.350 0.001 0.000 0.266 402 E C -0.956 175.630 176.600 -0.023 0.000 0.877 402 E CA -1.113 55.237 56.400 -0.085 0.000 0.758 402 E CB 1.621 31.256 29.700 -0.109 0.000 1.170 402 E HN 0.363 nan 8.360 nan 0.000 0.415 403 R N 4.097 124.599 120.500 0.003 0.000 2.287 403 R HA 0.219 4.560 4.340 0.001 0.000 0.327 403 R C -0.644 175.684 176.300 0.046 0.000 1.109 403 R CA -0.137 55.982 56.100 0.032 0.000 1.013 403 R CB -0.114 30.204 30.300 0.029 0.000 1.126 403 R HN 0.336 nan 8.270 nan 0.000 0.503 416 L N 2.442 123.672 121.223 0.012 0.000 2.929 416 L HA 0.314 4.655 4.340 0.001 0.000 0.246 416 L C -0.503 176.411 176.870 0.074 0.000 0.960 416 L CA -0.540 54.324 54.840 0.040 0.000 1.056 416 L CB 1.480 43.583 42.059 0.073 0.000 1.437 416 L HN 0.789 nan 8.230 nan 0.000 0.514 417 R N 2.034 122.590 120.500 0.093 0.000 2.389 417 R HA 0.536 4.877 4.340 0.001 0.000 0.295 417 R C -0.612 175.760 176.300 0.119 0.000 1.075 417 R CA -0.451 55.715 56.100 0.109 0.000 1.005 417 R CB 1.064 31.443 30.300 0.133 0.000 0.987 417 R HN 0.484 nan 8.270 nan 0.000 0.452 418 Q N 1.179 121.036 119.800 0.096 0.000 2.391 418 Q HA 0.527 4.868 4.340 0.001 0.000 0.279 418 Q C -1.590 174.469 176.000 0.098 0.000 1.028 418 Q CA -0.820 55.036 55.803 0.089 0.000 0.836 418 Q CB 2.266 31.070 28.738 0.110 0.000 1.414 418 Q HN 0.832 nan 8.270 nan 0.000 0.397 419 S N 0.717 116.476 115.700 0.099 0.000 2.570 419 S HA 0.902 5.372 4.470 0.001 0.000 0.270 419 S C -1.064 173.650 174.600 0.190 0.000 1.149 419 S CA -0.538 57.743 58.200 0.135 0.000 0.837 419 S CB 1.657 64.892 63.200 0.058 0.000 1.124 419 S HN 1.229 nan 8.310 nan 0.000 0.465 420 H N -1.005 118.063 119.070 -0.004 0.000 2.917 420 H HA 0.837 5.394 4.556 0.001 0.000 0.296 420 H C -1.492 173.819 175.328 -0.029 0.000 1.387 420 H CA -0.461 55.579 56.048 -0.013 0.000 1.155 420 H CB 1.091 30.859 29.762 0.009 0.000 1.857 420 H HN 1.369 nan 8.280 nan 0.000 0.549 421 S N 0.454 116.063 115.700 -0.151 0.000 2.590 421 S HA 0.304 4.775 4.470 0.001 0.000 0.286 421 S C -1.128 173.443 174.600 -0.050 0.000 1.147 421 S CA -0.969 57.108 58.200 -0.205 0.000 0.963 421 S CB 1.958 65.062 63.200 -0.160 0.000 1.124 421 S HN 0.719 nan 8.310 nan 0.000 0.458 422 Q N 1.665 121.459 119.800 -0.010 0.000 2.199 422 Q HA 0.686 5.027 4.340 0.001 0.000 0.232 422 Q C -0.727 175.341 176.000 0.113 0.000 0.969 422 Q CA -0.917 54.939 55.803 0.088 0.000 0.925 422 Q CB 1.842 30.673 28.738 0.155 0.000 1.198 422 Q HN 0.793 nan 8.270 nan 0.000 0.494 423 I N 1.212 121.865 120.570 0.138 0.000 2.531 423 I HA 0.258 4.429 4.170 0.001 0.000 0.283 423 I C -1.637 174.575 176.117 0.158 0.000 1.083 423 I CA -0.225 61.194 61.300 0.198 0.000 1.071 423 I CB 0.863 38.957 38.000 0.156 0.000 1.210 423 I HN 0.652 nan 8.210 nan 0.000 0.450 424 N N 6.039 124.831 118.700 0.153 0.000 2.421 424 N HA 0.769 5.510 4.740 0.001 0.000 0.285 424 N C -1.137 174.416 175.510 0.072 0.000 1.027 424 N CA -0.270 52.840 53.050 0.100 0.000 0.918 424 N CB 1.687 40.222 38.487 0.080 0.000 1.152 424 N HN 0.643 nan 8.380 nan 0.000 0.485 425 A N 3.049 125.907 122.820 0.063 0.000 2.398 425 A HA 0.591 4.912 4.320 0.001 0.000 0.301 425 A C -1.107 176.501 177.584 0.040 0.000 1.041 425 A CA -0.512 51.552 52.037 0.045 0.000 0.711 425 A CB 1.256 20.287 19.000 0.051 0.000 1.240 425 A HN 0.393 nan 8.150 nan 0.000 0.420 426 V N 1.023 120.957 119.914 0.034 0.000 2.962 426 V HA 0.812 4.933 4.120 0.001 0.000 0.313 426 V C -0.661 175.443 176.094 0.016 0.000 1.099 426 V CA -0.766 61.552 62.300 0.031 0.000 0.971 426 V CB 1.995 33.845 31.823 0.045 0.000 1.028 426 V HN 0.896 nan 8.190 nan 0.000 0.430 427 V N 1.367 121.284 119.914 0.005 0.000 2.610 427 V HA 0.679 4.800 4.120 0.001 0.000 0.298 427 V C -0.338 175.754 176.094 -0.003 0.000 1.067 427 V CA -0.383 61.917 62.300 0.001 0.000 0.894 427 V CB 1.518 33.336 31.823 -0.008 0.000 1.015 427 V HN 1.048 nan 8.190 nan 0.000 0.432 428 S N 3.590 119.294 115.700 0.007 0.000 2.526 428 S HA 0.789 5.259 4.470 0.001 0.000 0.293 428 S C -1.279 173.372 174.600 0.085 0.000 1.092 428 S CA -0.712 57.490 58.200 0.003 0.000 0.980 428 S CB 2.191 65.357 63.200 -0.057 0.000 1.048 428 S HN 1.047 nan 8.310 nan 0.000 0.483 429 Y N 3.161 123.433 120.300 -0.047 0.000 2.575 429 Y HA 0.520 5.071 4.550 0.002 0.000 0.326 429 Y C -0.276 175.629 175.900 0.007 0.000 0.979 429 Y CA -1.226 56.880 58.100 0.010 0.000 1.286 429 Y CB 0.823 39.297 38.460 0.024 0.000 1.093 429 Y HN 0.816 nan 8.280 nan 0.000 0.501 430 S N 5.267 120.817 115.700 -0.250 0.000 2.411 430 S HA 0.190 4.661 4.470 0.001 0.000 0.304 430 S C -0.066 174.252 174.600 -0.469 0.000 1.098 430 S CA -0.886 57.118 58.200 -0.327 0.000 1.068 430 S CB 0.392 63.532 63.200 -0.100 0.000 1.032 430 S HN 0.729 nan 8.310 nan 0.000 0.511 431 K N 3.542 123.530 120.400 -0.687 0.000 2.155 431 K HA 0.034 4.355 4.320 0.001 0.000 0.240 431 K C 0.136 176.561 176.600 -0.290 0.000 1.193 431 K CA -0.385 55.576 56.287 -0.543 0.000 1.104 431 K CB -0.212 31.942 32.500 -0.577 0.000 1.558 431 K HN 0.603 nan 8.250 nan 0.000 0.313 432 N N 4.823 123.437 118.700 -0.143 0.000 2.328 432 N HA -0.137 4.604 4.740 0.001 0.000 0.290 432 N C -0.558 175.004 175.510 0.087 0.000 1.355 432 N CA 0.559 53.586 53.050 -0.039 0.000 1.009 432 N CB -0.329 38.155 38.487 -0.006 0.000 1.426 432 N HN 0.434 nan 8.380 nan 0.000 0.488 433 F N 0.000 119.890 119.950 -0.101 0.000 2.286 433 F HA 0.000 4.528 4.527 0.001 0.000 0.279 433 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 433 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 433 F HN 0.000 nan 8.300 nan 0.000 0.574