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 2z0l_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.739 176.600 0.231 0.000 1.382 2 E CA 0.000 56.498 56.400 0.163 0.000 0.976 2 E CB 0.000 29.763 29.700 0.106 0.000 0.812 3 T N 3.356 117.997 114.554 0.146 0.000 2.737 3 T HA 0.143 4.493 4.350 -0.000 0.000 0.296 3 T C 1.235 175.950 174.700 0.025 0.000 0.922 3 T CA 0.495 62.598 62.100 0.005 0.000 1.079 3 T CB 0.917 69.749 68.868 -0.060 0.000 0.892 3 T HN 0.602 nan 8.240 nan 0.000 0.514 4 T N 1.707 116.274 114.554 0.021 0.000 2.953 4 T HA 0.172 4.522 4.350 -0.000 0.000 0.247 4 T C 0.473 175.166 174.700 -0.011 0.000 1.029 4 T CA 0.215 62.347 62.100 0.053 0.000 1.144 4 T CB 0.189 69.094 68.868 0.060 0.000 0.870 4 T HN 0.410 nan 8.240 nan 0.000 0.446 5 Q N 0.042 119.810 119.800 -0.053 0.000 2.421 5 Q HA 0.714 5.054 4.340 -0.000 0.000 0.280 5 Q C -1.475 174.432 176.000 -0.155 0.000 1.085 5 Q CA -0.408 55.233 55.803 -0.271 0.000 0.807 5 Q CB 2.667 31.198 28.738 -0.345 0.000 1.405 5 Q HN 0.195 nan 8.270 nan 0.000 0.419 6 T N 1.461 115.784 114.554 -0.385 0.000 2.921 6 T HA 0.695 5.045 4.350 -0.000 0.000 0.297 6 T C -1.755 172.873 174.700 -0.120 0.000 1.013 6 T CA -0.479 61.520 62.100 -0.169 0.000 0.990 6 T CB 0.836 69.633 68.868 -0.118 0.000 1.023 6 T HN 0.420 nan 8.240 nan 0.000 0.447 7 L N 3.541 124.819 121.223 0.092 0.000 2.409 7 L HA 0.746 5.086 4.340 -0.000 0.000 0.272 7 L C -0.765 176.090 176.870 -0.025 0.000 0.980 7 L CA -0.494 54.438 54.840 0.153 0.000 0.826 7 L CB 1.585 43.850 42.059 0.343 0.000 1.268 7 L HN 0.576 nan 8.230 nan 0.000 0.407 8 R N 4.064 124.497 120.500 -0.112 0.000 2.513 8 R HA 0.565 4.905 4.340 -0.000 0.000 0.301 8 R C -1.480 174.698 176.300 -0.202 0.000 0.968 8 R CA -0.517 55.526 56.100 -0.095 0.000 0.872 8 R CB 1.064 31.352 30.300 -0.020 0.000 1.177 8 R HN 0.560 nan 8.270 nan 0.000 0.444 9 F N 2.216 122.186 119.950 0.034 0.000 2.370 9 F HA 0.369 4.896 4.527 -0.000 0.000 0.324 9 F C 0.889 176.698 175.800 0.014 0.000 1.116 9 F CA -0.241 57.774 58.000 0.024 0.000 1.123 9 F CB 0.953 39.952 39.000 -0.002 0.000 1.238 9 F HN 0.236 nan 8.300 nan 0.000 0.536 10 K N 0.274 120.807 120.400 0.222 0.000 2.258 10 K HA 0.152 4.472 4.320 -0.000 0.000 0.264 10 K C -0.157 176.508 176.600 0.110 0.000 1.007 10 K CA -0.351 56.012 56.287 0.126 0.000 0.941 10 K CB 0.286 32.849 32.500 0.106 0.000 0.966 10 K HN 0.529 nan 8.250 nan 0.000 0.480 11 T N 4.243 118.838 114.554 0.069 0.000 2.822 11 T HA -0.056 4.294 4.350 -0.000 0.000 0.288 11 T C 0.488 175.214 174.700 0.043 0.000 0.991 11 T CA 0.490 62.619 62.100 0.048 0.000 1.176 11 T CB 0.015 68.905 68.868 0.037 0.000 0.951 11 T HN 0.540 nan 8.240 nan 0.000 0.526 12 K N 0.412 120.828 120.400 0.027 0.000 3.529 12 K HA -0.296 4.024 4.320 -0.000 0.000 0.313 12 K C 1.664 178.281 176.600 0.029 0.000 1.316 12 K CA 1.037 57.336 56.287 0.021 0.000 0.988 12 K CB -1.905 30.612 32.500 0.029 0.000 1.252 12 K HN 0.778 nan 8.250 nan 0.000 0.438 13 A N 0.996 123.843 122.820 0.046 0.000 1.873 13 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 13 A C 2.184 179.782 177.584 0.023 0.000 1.193 13 A CA 1.960 54.031 52.037 0.058 0.000 0.629 13 A CB -0.420 18.653 19.000 0.123 0.000 0.826 13 A HN 0.312 nan 8.150 nan 0.000 0.447 14 L N -1.060 120.127 121.223 -0.061 0.000 2.395 14 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 14 L C 2.836 179.759 176.870 0.090 0.000 1.130 14 L CA 0.546 55.349 54.840 -0.062 0.000 0.826 14 L CB -0.475 41.340 42.059 -0.407 0.000 0.941 14 L HN 0.442 nan 8.230 nan 0.000 0.451 15 A N 0.473 123.319 122.820 0.043 0.000 2.015 15 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 15 A C 2.291 179.937 177.584 0.103 0.000 1.163 15 A CA 1.498 53.581 52.037 0.076 0.000 0.646 15 A CB -0.646 18.380 19.000 0.044 0.000 0.806 15 A HN 0.310 nan 8.150 nan 0.000 0.448 16 V N -2.139 117.828 119.914 0.088 0.000 2.759 16 V HA -0.111 4.009 4.120 -0.000 0.000 0.256 16 V C 1.906 178.060 176.094 0.101 0.000 1.080 16 V CA 1.648 63.995 62.300 0.079 0.000 1.101 16 V CB -0.956 30.901 31.823 0.057 0.000 0.698 16 V HN 0.463 nan 8.190 nan 0.000 0.477 17 L N 0.545 121.860 121.223 0.153 0.000 2.599 17 L HA 0.053 4.393 4.340 -0.000 0.000 0.230 17 L C 2.711 179.717 176.870 0.228 0.000 1.141 17 L CA 0.902 55.850 54.840 0.181 0.000 0.877 17 L CB -0.508 41.677 42.059 0.210 0.000 1.009 17 L HN 0.439 nan 8.230 nan 0.000 0.447 18 S N 1.124 116.950 115.700 0.210 0.000 2.378 18 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 18 S C 2.009 176.714 174.600 0.176 0.000 1.052 18 S CA 1.895 60.213 58.200 0.197 0.000 1.084 18 S CB 0.014 63.300 63.200 0.143 0.000 0.950 18 S HN 0.445 nan 8.310 nan 0.000 0.440 19 K N -0.342 120.139 120.400 0.134 0.000 2.155 19 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 19 K C 2.413 179.089 176.600 0.128 0.000 1.052 19 K CA 1.196 57.550 56.287 0.112 0.000 0.948 19 K CB -0.388 32.157 32.500 0.075 0.000 0.728 19 K HN 0.452 nan 8.250 nan 0.000 0.448 20 C N 0.209 119.602 119.300 0.155 0.000 2.453 20 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 20 C C 2.485 177.560 174.990 0.142 0.000 1.262 20 C CA 0.320 59.461 59.018 0.204 0.000 1.718 20 C CB -0.804 27.098 27.740 0.269 0.000 2.031 20 C HN 0.456 nan 8.230 nan 0.000 0.480 21 Y N 2.236 122.495 120.300 -0.068 0.000 2.097 21 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 21 Y C 2.292 178.041 175.900 -0.253 0.000 1.152 21 Y CA 2.097 59.896 58.100 -0.502 0.000 1.136 21 Y CB -0.541 37.641 38.460 -0.464 0.000 0.975 21 Y HN 0.338 nan 8.280 nan 0.000 0.498 22 D N -0.939 119.518 120.400 0.094 0.000 2.149 22 D HA -0.294 4.346 4.640 -0.000 0.000 0.194 22 D C 1.949 178.221 176.300 -0.047 0.000 1.001 22 D CA 2.140 56.173 54.000 0.054 0.000 0.849 22 D CB -0.665 40.195 40.800 0.101 0.000 0.939 22 D HN 0.545 nan 8.370 nan 0.000 0.449 23 H N 0.167 119.181 119.070 -0.093 0.000 2.489 23 H HA 0.006 4.561 4.556 -0.000 0.000 0.295 23 H C 1.401 176.649 175.328 -0.133 0.000 1.082 23 H CA 1.813 57.810 56.048 -0.084 0.000 1.295 23 H CB 0.113 29.848 29.762 -0.045 0.000 1.380 23 H HN 0.112 nan 8.280 nan 0.000 0.548 24 A N -0.001 122.612 122.820 -0.346 0.000 2.382 24 A HA 0.055 4.375 4.320 -0.000 0.000 0.228 24 A C 2.122 179.413 177.584 -0.488 0.000 1.217 24 A CA 0.260 52.050 52.037 -0.412 0.000 0.923 24 A CB -0.157 18.567 19.000 -0.459 0.000 0.979 24 A HN 0.678 nan 8.150 nan 0.000 0.515 25 Q N -0.370 119.085 119.800 -0.575 0.000 2.156 25 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 25 Q C 1.550 177.388 176.000 -0.269 0.000 0.995 25 Q CA 2.323 57.835 55.803 -0.484 0.000 0.877 25 Q CB -1.313 27.315 28.738 -0.183 0.000 0.920 25 Q HN 0.314 nan 8.270 nan 0.000 0.416 26 T N 0.168 114.579 114.554 -0.239 0.000 2.759 26 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 26 T C 1.193 175.720 174.700 -0.288 0.000 1.042 26 T CA 1.887 63.837 62.100 -0.250 0.000 1.140 26 T CB -0.289 68.395 68.868 -0.307 0.000 0.864 26 T HN 0.545 nan 8.240 nan 0.000 0.455 27 H N 0.122 119.067 119.070 -0.209 0.000 2.372 27 H HA 0.252 4.808 4.556 -0.000 0.000 0.301 27 H C 2.133 177.361 175.328 -0.168 0.000 1.065 27 H CA 0.785 56.731 56.048 -0.170 0.000 1.364 27 H CB -0.149 29.508 29.762 -0.174 0.000 1.406 27 H HN 0.188 nan 8.280 nan 0.000 0.521 28 L N 0.624 121.769 121.223 -0.130 0.000 2.201 28 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 28 L C 2.417 179.251 176.870 -0.060 0.000 1.105 28 L CA 0.975 55.724 54.840 -0.151 0.000 0.775 28 L CB -0.336 41.492 42.059 -0.386 0.000 0.913 28 L HN 0.252 nan 8.230 nan 0.000 0.440 29 K N 0.908 121.271 120.400 -0.062 0.000 2.077 29 K HA -0.222 4.098 4.320 -0.000 0.000 0.213 29 K C 1.744 178.346 176.600 0.004 0.000 1.051 29 K CA 1.865 58.149 56.287 -0.005 0.000 0.929 29 K CB -0.345 32.139 32.500 -0.027 0.000 0.715 29 K HN 0.370 nan 8.250 nan 0.000 0.451 30 G N -0.514 108.279 108.800 -0.012 0.000 2.985 30 G HA2 0.150 4.110 3.960 -0.000 0.000 0.209 30 G HA3 0.150 4.110 3.960 -0.000 0.000 0.209 30 G C 0.549 175.452 174.900 0.005 0.000 1.165 30 G CA 0.243 45.342 45.100 -0.002 0.000 0.776 30 G HN 0.467 nan 8.290 nan 0.000 0.541 31 G N -0.323 108.479 108.800 0.003 0.000 2.666 31 G HA2 0.522 4.482 3.960 -0.000 0.000 0.207 31 G HA3 0.522 4.482 3.960 -0.000 0.000 0.207 31 G C -0.325 174.570 174.900 -0.008 0.000 1.481 31 G CA 0.462 45.562 45.100 -0.000 0.000 1.071 31 G HN 0.866 nan 8.290 nan 0.000 0.572 32 V N -2.627 117.268 119.914 -0.032 0.000 3.130 32 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 32 V C -0.619 175.378 176.094 -0.162 0.000 1.158 32 V CA -1.169 61.073 62.300 -0.097 0.000 1.029 32 V CB 1.663 33.427 31.823 -0.099 0.000 1.057 32 V HN 0.563 nan 8.190 nan 0.000 0.436 33 L N 2.358 123.333 121.223 -0.414 0.000 2.334 33 L HA 0.746 5.086 4.340 -0.000 0.000 0.275 33 L C -0.280 176.265 176.870 -0.543 0.000 1.036 33 L CA -0.259 54.289 54.840 -0.487 0.000 0.807 33 L CB 1.653 43.227 42.059 -0.808 0.000 1.231 33 L HN 0.966 nan 8.230 nan 0.000 0.438 34 Q N 1.801 121.480 119.800 -0.201 0.000 2.352 34 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 34 Q C -2.157 173.877 176.000 0.057 0.000 1.006 34 Q CA -0.586 55.175 55.803 -0.070 0.000 0.880 34 Q CB 2.767 31.471 28.738 -0.057 0.000 1.392 34 Q HN 0.397 nan 8.270 nan 0.000 0.401 35 V N 4.041 124.010 119.914 0.092 0.000 2.357 35 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 35 V C -0.114 175.961 176.094 -0.033 0.000 1.018 35 V CA -0.830 61.505 62.300 0.059 0.000 0.841 35 V CB 1.407 33.287 31.823 0.095 0.000 0.991 35 V HN 0.699 nan 8.190 nan 0.000 0.437 36 N N 4.307 122.970 118.700 -0.062 0.000 2.402 36 N HA 0.175 4.915 4.740 -0.000 0.000 0.252 36 N C 0.442 175.844 175.510 -0.180 0.000 1.118 36 N CA -0.211 52.782 53.050 -0.095 0.000 0.945 36 N CB 1.474 39.909 38.487 -0.087 0.000 1.147 36 N HN 0.512 nan 8.380 nan 0.000 0.495 37 L N 4.375 125.510 121.223 -0.146 0.000 2.341 37 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 37 L C 2.146 178.921 176.870 -0.157 0.000 1.115 37 L CA 0.543 55.279 54.840 -0.174 0.000 0.820 37 L CB -0.233 41.827 42.059 0.002 0.000 0.944 37 L HN 0.552 nan 8.230 nan 0.000 0.452 38 L N -0.567 120.568 121.223 -0.146 0.000 2.013 38 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 38 L C 2.275 178.988 176.870 -0.261 0.000 1.073 38 L CA 1.641 56.370 54.840 -0.186 0.000 0.753 38 L CB -0.977 40.951 42.059 -0.217 0.000 0.890 38 L HN 0.404 nan 8.230 nan 0.000 0.432 39 S N -1.035 114.509 115.700 -0.261 0.000 2.723 39 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 39 S C 1.603 176.142 174.600 -0.103 0.000 0.967 39 S CA 0.113 58.192 58.200 -0.201 0.000 0.958 39 S CB -0.482 62.626 63.200 -0.152 0.000 0.778 39 S HN 0.171 nan 8.310 nan 0.000 0.537 40 V N 1.806 121.635 119.914 -0.142 0.000 2.548 40 V HA -0.064 4.056 4.120 -0.000 0.000 0.249 40 V C 1.588 177.693 176.094 0.019 0.000 1.055 40 V CA 1.542 63.743 62.300 -0.164 0.000 1.065 40 V CB -0.743 30.963 31.823 -0.196 0.000 0.681 40 V HN 0.488 nan 8.190 nan 0.000 0.462 41 N N -1.106 117.693 118.700 0.166 0.000 2.322 41 N HA 0.073 4.813 4.740 -0.000 0.000 0.194 41 N C 0.030 175.660 175.510 0.200 0.000 1.126 41 N CA 0.227 53.387 53.050 0.185 0.000 0.845 41 N CB 0.203 38.807 38.487 0.195 0.000 0.976 41 N HN 0.489 nan 8.380 nan 0.000 0.475 42 Y N -1.236 119.036 120.300 -0.047 0.000 2.713 42 Y HA 0.479 5.029 4.550 -0.000 0.000 0.269 42 Y C 1.477 177.351 175.900 -0.043 0.000 1.106 42 Y CA -0.622 57.456 58.100 -0.037 0.000 1.174 42 Y CB 0.593 39.032 38.460 -0.034 0.000 1.186 42 Y HN 0.050 nan 8.280 nan 0.000 0.555 43 G N -1.279 107.564 108.800 0.071 0.000 2.481 43 G HA2 0.184 4.144 3.960 -0.000 0.000 0.200 43 G HA3 0.184 4.144 3.960 -0.000 0.000 0.200 43 G C 0.445 175.333 174.900 -0.021 0.000 1.012 43 G CA -0.218 44.896 45.100 0.023 0.000 0.676 43 G HN 1.073 nan 8.290 nan 0.000 0.488 44 G N -0.778 107.982 108.800 -0.066 0.000 2.351 44 G HA2 0.497 4.457 3.960 -0.000 0.000 0.353 44 G HA3 0.497 4.457 3.960 -0.000 0.000 0.353 44 G C -3.330 171.383 174.900 -0.312 0.000 1.358 44 G CA 0.054 45.040 45.100 -0.190 0.000 0.995 44 G HN 0.571 nan 8.290 nan 0.000 0.611 45 P HA 0.339 nan 4.420 nan 0.000 0.266 45 P C -0.442 176.684 177.300 -0.290 0.000 1.195 45 P CA 0.185 62.888 63.100 -0.661 0.000 0.768 45 P CB 0.371 31.386 31.700 -1.143 0.000 0.838 46 R N 2.394 122.780 120.500 -0.190 0.000 2.371 46 R HA 0.422 4.762 4.340 -0.000 0.000 0.312 46 R C -0.602 175.721 176.300 0.038 0.000 0.980 46 R CA -0.992 55.083 56.100 -0.042 0.000 0.867 46 R CB 0.951 31.223 30.300 -0.047 0.000 1.163 46 R HN 0.434 nan 8.270 nan 0.000 0.492 47 L N 2.420 123.740 121.223 0.162 0.000 2.349 47 L HA 0.654 4.994 4.340 -0.000 0.000 0.275 47 L C -0.731 176.267 176.870 0.213 0.000 1.115 47 L CA 0.225 55.205 54.840 0.234 0.000 0.820 47 L CB 1.135 43.439 42.059 0.409 0.000 1.135 47 L HN 0.782 nan 8.230 nan 0.000 0.445 48 A N 4.148 127.083 122.820 0.192 0.000 2.547 48 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 48 A C -1.070 176.639 177.584 0.210 0.000 1.056 48 A CA -0.257 51.906 52.037 0.209 0.000 0.688 48 A CB 1.269 20.339 19.000 0.117 0.000 1.282 48 A HN 1.048 nan 8.150 nan 0.000 0.400 49 A N 1.163 124.167 122.820 0.306 0.000 2.276 49 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 49 A C -0.482 177.173 177.584 0.119 0.000 1.235 49 A CA -0.287 51.875 52.037 0.209 0.000 0.867 49 A CB 0.153 19.300 19.000 0.246 0.000 1.137 49 A HN 1.339 nan 8.150 nan 0.000 0.527 50 V N 2.007 121.951 119.914 0.050 0.000 2.448 50 V HA 0.785 4.905 4.120 -0.000 0.000 0.295 50 V C 0.356 176.459 176.094 0.014 0.000 1.025 50 V CA 0.215 62.534 62.300 0.032 0.000 0.859 50 V CB 1.020 32.855 31.823 0.020 0.000 0.988 50 V HN 1.346 nan 8.190 nan 0.000 0.431 51 A N 4.224 127.055 122.820 0.017 0.000 2.588 51 A HA 0.714 5.034 4.320 -0.000 0.000 0.290 51 A C -0.867 176.735 177.584 0.029 0.000 1.136 51 A CA -0.896 51.151 52.037 0.015 0.000 0.681 51 A CB 1.352 20.357 19.000 0.007 0.000 1.282 51 A HN 0.750 nan 8.150 nan 0.000 0.421 52 N N -0.421 118.299 118.700 0.033 0.000 2.515 52 N HA 0.582 5.322 4.740 -0.000 0.000 0.279 52 N C -0.446 175.097 175.510 0.055 0.000 1.164 52 N CA 0.053 53.130 53.050 0.046 0.000 0.982 52 N CB 1.540 40.046 38.487 0.031 0.000 1.170 52 N HN 0.892 nan 8.380 nan 0.000 0.474 53 A N 1.175 124.023 122.820 0.048 0.000 2.353 53 A HA 0.751 5.071 4.320 -0.000 0.000 0.299 53 A C 0.523 178.124 177.584 0.029 0.000 1.089 53 A CA -0.072 51.983 52.037 0.030 0.000 0.736 53 A CB 0.567 19.524 19.000 -0.071 0.000 1.195 53 A HN 0.877 nan 8.150 nan 0.000 0.447 54 G N 1.671 110.493 108.800 0.037 0.000 2.575 54 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.267 54 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.267 54 G C 0.857 175.755 174.900 -0.003 0.000 1.264 54 G CA 0.605 45.707 45.100 0.004 0.000 0.935 54 G HN 1.319 nan 8.290 nan 0.000 0.568 55 T N 0.715 115.244 114.554 -0.041 0.000 3.014 55 T HA 0.430 4.780 4.350 -0.000 0.000 0.263 55 T C 1.361 176.072 174.700 0.017 0.000 1.078 55 T CA 2.125 64.209 62.100 -0.027 0.000 1.135 55 T CB 0.067 68.892 68.868 -0.071 0.000 0.895 55 T HN 1.818 nan 8.240 nan 0.000 0.480 56 A N 1.057 123.894 122.820 0.028 0.000 3.365 56 A HA 0.676 4.996 4.320 -0.000 0.000 0.258 56 A C 0.274 178.056 177.584 0.329 0.000 0.964 56 A CA -0.459 51.679 52.037 0.168 0.000 0.988 56 A CB 0.247 19.373 19.000 0.209 0.000 1.193 56 A HN 0.370 nan 8.150 nan 0.000 0.508 57 G N -0.213 108.750 108.800 0.272 0.000 2.682 57 G HA2 0.575 4.535 3.960 -0.000 0.000 0.300 57 G HA3 0.575 4.535 3.960 -0.000 0.000 0.300 57 G C -1.745 173.329 174.900 0.290 0.000 1.391 57 G CA -0.555 44.701 45.100 0.260 0.000 0.990 57 G HN 0.573 nan 8.290 nan 0.000 0.501 58 L N 2.325 123.728 121.223 0.301 0.000 2.319 58 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 58 L C -0.466 176.437 176.870 0.055 0.000 1.005 58 L CA -0.785 54.191 54.840 0.226 0.000 0.828 58 L CB 1.174 43.471 42.059 0.397 0.000 1.227 58 L HN 0.441 nan 8.230 nan 0.000 0.415 59 I N 3.459 124.046 120.570 0.028 0.000 2.353 59 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 59 I C 0.086 176.217 176.117 0.022 0.000 0.992 59 I CA -0.320 60.975 61.300 -0.009 0.000 1.268 59 I CB 1.641 39.613 38.000 -0.045 0.000 1.387 59 I HN 0.609 nan 8.210 nan 0.000 0.478 60 S N 6.625 122.342 115.700 0.029 0.000 2.774 60 S HA 0.404 4.874 4.470 -0.000 0.000 0.297 60 S C -0.945 173.719 174.600 0.106 0.000 1.143 60 S CA -0.485 57.751 58.200 0.060 0.000 1.090 60 S CB 0.424 63.639 63.200 0.025 0.000 1.019 60 S HN 0.425 nan 8.310 nan 0.000 0.482 61 F N 4.750 124.677 119.950 -0.038 0.000 2.384 61 F HA 0.470 4.996 4.527 -0.000 0.000 0.359 61 F C 0.222 176.022 175.800 0.001 0.000 1.143 61 F CA -0.446 57.521 58.000 -0.055 0.000 1.216 61 F CB 0.262 39.201 39.000 -0.101 0.000 1.512 61 F HN 0.634 nan 8.300 nan 0.000 0.573 62 E N 3.611 123.745 120.200 -0.111 0.000 2.231 62 E HA 0.469 4.819 4.350 -0.000 0.000 0.277 62 E C -1.227 175.290 176.600 -0.139 0.000 0.999 62 E CA -0.781 55.583 56.400 -0.061 0.000 0.827 62 E CB 1.666 31.349 29.700 -0.028 0.000 1.101 62 E HN 0.331 nan 8.360 nan 0.000 0.393 63 V N 3.381 123.294 119.914 -0.002 0.000 2.394 63 V HA 0.149 4.269 4.120 -0.000 0.000 0.282 63 V C -0.058 176.071 176.094 0.058 0.000 1.031 63 V CA -0.712 61.606 62.300 0.029 0.000 0.881 63 V CB 1.439 33.355 31.823 0.154 0.000 0.982 63 V HN 0.695 nan 8.190 nan 0.000 0.451 64 S N 6.902 122.619 115.700 0.027 0.000 2.558 64 S HA 0.080 4.550 4.470 -0.000 0.000 0.288 64 S C -1.523 173.118 174.600 0.069 0.000 1.318 64 S CA -0.479 57.740 58.200 0.033 0.000 1.056 64 S CB 0.667 63.878 63.200 0.018 0.000 0.853 64 S HN 0.657 nan 8.310 nan 0.000 0.505 65 P HA -0.128 nan 4.420 nan 0.000 0.223 65 P C 0.904 178.227 177.300 0.037 0.000 1.144 65 P CA 0.853 63.965 63.100 0.019 0.000 0.783 65 P CB -0.062 31.626 31.700 -0.020 0.000 0.771 66 D N -1.044 119.385 120.400 0.047 0.000 2.378 66 D HA -0.021 4.619 4.640 -0.000 0.000 0.227 66 D C 1.230 177.579 176.300 0.082 0.000 1.012 66 D CA 0.412 54.442 54.000 0.050 0.000 0.905 66 D CB -0.135 40.689 40.800 0.039 0.000 0.895 66 D HN 0.151 nan 8.370 nan 0.000 0.532 67 A N 0.378 123.278 122.820 0.134 0.000 2.197 67 A HA 0.239 4.559 4.320 -0.000 0.000 0.210 67 A C 1.022 178.781 177.584 0.292 0.000 1.180 67 A CA -0.169 51.998 52.037 0.216 0.000 0.846 67 A CB 0.416 19.572 19.000 0.260 0.000 0.884 67 A HN 0.130 nan 8.150 nan 0.000 0.487 68 V N 0.647 120.646 119.914 0.142 0.000 2.461 68 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 68 V C 1.429 177.508 176.094 -0.025 0.000 1.047 68 V CA 0.368 62.618 62.300 -0.082 0.000 0.955 68 V CB 0.980 32.654 31.823 -0.248 0.000 0.988 68 V HN 0.424 nan 8.190 nan 0.000 0.471 69 A N 4.102 126.904 122.820 -0.030 0.000 1.975 69 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 69 A C 0.830 178.418 177.584 0.007 0.000 1.170 69 A CA 0.653 52.696 52.037 0.009 0.000 0.656 69 A CB 0.110 19.127 19.000 0.029 0.000 0.821 69 A HN 0.818 nan 8.150 nan 0.000 0.449 70 E N -1.546 118.650 120.200 -0.007 0.000 2.388 70 E HA 0.341 4.691 4.350 -0.000 0.000 0.289 70 E C -1.922 174.734 176.600 0.093 0.000 0.944 70 E CA -0.697 55.724 56.400 0.034 0.000 0.792 70 E CB 1.064 30.771 29.700 0.013 0.000 1.239 70 E HN 0.428 nan 8.360 nan 0.000 0.412 71 W N 5.370 126.609 121.300 -0.101 0.000 2.785 71 W HA 0.530 5.190 4.660 -0.000 0.000 0.333 71 W C -1.669 174.783 176.519 -0.113 0.000 1.062 71 W CA -0.460 56.819 57.345 -0.110 0.000 1.233 71 W CB 2.018 31.415 29.460 -0.105 0.000 1.413 71 W HN 0.586 nan 8.180 nan 0.000 0.489 72 Q N 4.309 123.535 119.800 -0.957 0.000 2.263 72 Q HA 0.128 4.468 4.340 -0.000 0.000 0.262 72 Q C -0.850 174.351 176.000 -1.331 0.000 0.984 72 Q CA -0.627 54.606 55.803 -0.950 0.000 0.813 72 Q CB 2.345 30.710 28.738 -0.622 0.000 1.299 72 Q HN 0.305 nan 8.270 nan 0.000 0.428 73 N N 1.354 119.438 118.700 -1.025 0.000 2.437 73 N HA 0.188 4.928 4.740 -0.000 0.000 0.259 73 N C -0.625 174.568 175.510 -0.529 0.000 0.983 73 N CA -0.027 52.599 53.050 -0.707 0.000 0.937 73 N CB 0.682 39.000 38.487 -0.281 0.000 1.122 73 N HN 0.638 nan 8.380 nan 0.000 0.499 74 H N 0.774 119.723 119.070 -0.202 0.000 2.517 74 H HA 0.241 4.797 4.556 -0.000 0.000 0.282 74 H C -0.130 175.155 175.328 -0.071 0.000 1.023 74 H CA -0.021 55.956 56.048 -0.119 0.000 1.169 74 H CB 0.713 30.410 29.762 -0.108 0.000 1.454 74 H HN 0.400 nan 8.280 nan 0.000 0.556 75 Q N 0.867 120.668 119.800 0.001 0.000 2.301 75 Q HA 0.304 4.644 4.340 -0.000 0.000 0.267 75 Q C -0.134 175.867 176.000 0.003 0.000 1.035 75 Q CA -0.904 54.905 55.803 0.010 0.000 0.856 75 Q CB 2.192 30.931 28.738 0.002 0.000 1.337 75 Q HN 0.326 nan 8.270 nan 0.000 0.450 76 S N 0.821 116.525 115.700 0.008 0.000 2.579 76 S HA 0.114 4.584 4.470 -0.000 0.000 0.275 76 S C -1.987 172.617 174.600 0.007 0.000 1.345 76 S CA -1.006 57.199 58.200 0.008 0.000 1.031 76 S CB 0.609 63.813 63.200 0.007 0.000 0.892 76 S HN 0.402 nan 8.310 nan 0.000 0.529 77 P HA -0.131 nan 4.420 nan 0.000 0.217 77 P C 1.117 178.420 177.300 0.006 0.000 1.148 77 P CA 1.342 64.452 63.100 0.017 0.000 0.828 77 P CB 0.034 31.747 31.700 0.022 0.000 0.783 78 E N -0.253 119.947 120.200 0.001 0.000 2.031 78 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 78 E C 2.038 178.626 176.600 -0.020 0.000 0.994 78 E CA 1.064 57.459 56.400 -0.008 0.000 0.800 78 E CB -0.411 29.285 29.700 -0.007 0.000 0.752 78 E HN 0.403 nan 8.360 nan 0.000 0.447 79 E N 0.787 120.976 120.200 -0.019 0.000 2.072 79 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 79 E C 0.658 177.233 176.600 -0.043 0.000 0.985 79 E CA 0.263 56.644 56.400 -0.032 0.000 0.801 79 E CB -0.053 29.635 29.700 -0.019 0.000 0.750 79 E HN 0.136 nan 8.360 nan 0.000 0.452 80 A N 3.132 125.940 122.820 -0.020 0.000 2.587 80 A HA 0.008 4.328 4.320 -0.000 0.000 0.235 80 A C -1.963 175.604 177.584 -0.028 0.000 1.044 80 A CA -0.637 51.395 52.037 -0.009 0.000 0.754 80 A CB -0.239 18.774 19.000 0.023 0.000 0.968 80 A HN 0.050 nan 8.150 nan 0.000 0.509 81 P HA 0.424 nan 4.420 nan 0.000 0.280 81 P C 0.512 177.824 177.300 0.021 0.000 1.272 81 P CA 0.167 63.243 63.100 -0.039 0.000 0.819 81 P CB 1.640 33.323 31.700 -0.028 0.000 1.122 82 A N 0.809 123.645 122.820 0.027 0.000 1.930 82 A HA 0.393 4.713 4.320 -0.000 0.000 0.215 82 A C 1.098 178.696 177.584 0.024 0.000 1.176 82 A CA 1.567 53.612 52.037 0.013 0.000 0.632 82 A CB -0.777 18.224 19.000 0.002 0.000 0.819 82 A HN 0.783 nan 8.150 nan 0.000 0.445 83 A N -1.151 121.720 122.820 0.086 0.000 2.574 83 A HA 0.573 4.893 4.320 -0.000 0.000 0.297 83 A C -0.716 176.940 177.584 0.120 0.000 1.062 83 A CA 0.045 52.120 52.037 0.063 0.000 0.686 83 A CB 0.974 19.991 19.000 0.028 0.000 1.285 83 A HN 1.248 nan 8.150 nan 0.000 0.403 84 V N -0.683 119.244 119.914 0.022 0.000 2.628 84 V HA 0.972 5.092 4.120 -0.000 0.000 0.306 84 V C -0.190 175.916 176.094 0.021 0.000 1.045 84 V CA -0.523 61.758 62.300 -0.031 0.000 0.905 84 V CB 1.369 33.145 31.823 -0.078 0.000 0.997 84 V HN 1.006 nan 8.190 nan 0.000 0.436 85 S N 3.297 118.983 115.700 -0.024 0.000 2.564 85 S HA 0.959 5.429 4.470 -0.000 0.000 0.274 85 S C -0.948 173.758 174.600 0.177 0.000 1.124 85 S CA -0.586 57.616 58.200 0.003 0.000 0.869 85 S CB 1.735 64.876 63.200 -0.097 0.000 1.105 85 S HN 1.235 nan 8.310 nan 0.000 0.472 86 F N -1.308 118.674 119.950 0.053 0.000 2.654 86 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 86 F C -0.477 175.365 175.800 0.069 0.000 1.108 86 F CA -1.464 56.573 58.000 0.062 0.000 0.957 86 F CB 0.942 40.005 39.000 0.105 0.000 1.309 86 F HN 0.309 nan 8.300 nan 0.000 0.446 87 R N 1.663 122.285 120.500 0.203 0.000 2.585 87 R HA 0.007 4.347 4.340 -0.000 0.000 0.275 87 R C 0.624 176.991 176.300 0.112 0.000 1.018 87 R CA 0.144 56.311 56.100 0.112 0.000 1.072 87 R CB 0.363 30.746 30.300 0.138 0.000 0.953 87 R HN 0.868 nan 8.270 nan 0.000 0.419 88 N N 1.865 120.586 118.700 0.036 0.000 2.142 88 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 88 N C 0.136 175.698 175.510 0.086 0.000 1.023 88 N CA 0.899 53.981 53.050 0.055 0.000 0.852 88 N CB 0.048 38.569 38.487 0.056 0.000 0.998 88 N HN 0.350 nan 8.380 nan 0.000 0.424 89 L N 1.748 123.014 121.223 0.072 0.000 2.312 89 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 89 L C -0.174 176.746 176.870 0.083 0.000 1.091 89 L CA -0.693 54.182 54.840 0.058 0.000 0.846 89 L CB -0.375 41.708 42.059 0.041 0.000 1.219 89 L HN 0.206 nan 8.230 nan 0.000 0.439 90 A N 4.647 127.514 122.820 0.077 0.000 2.555 90 A HA 0.014 4.334 4.320 -0.000 0.000 0.233 90 A C -0.369 177.280 177.584 0.108 0.000 1.060 90 A CA -0.096 52.010 52.037 0.114 0.000 0.759 90 A CB -0.342 18.698 19.000 0.066 0.000 0.995 90 A HN 0.737 nan 8.150 nan 0.000 0.506 91 Y N 1.639 121.987 120.300 0.080 0.000 2.717 91 Y HA 0.290 4.840 4.550 -0.000 0.000 0.330 91 Y C 1.498 177.433 175.900 0.057 0.000 1.217 91 Y CA 0.999 59.140 58.100 0.068 0.000 1.506 91 Y CB 0.031 38.536 38.460 0.076 0.000 1.268 91 Y HN 1.545 nan 8.280 nan 0.000 0.561 92 G N 4.676 112.870 108.800 -1.010 0.000 2.317 92 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.265 92 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.265 92 G C 0.957 175.646 174.900 -0.352 0.000 0.983 92 G CA 0.893 45.485 45.100 -0.846 0.000 0.641 92 G HN 0.771 nan 8.290 nan 0.000 0.556 93 R N -0.809 119.564 120.500 -0.213 0.000 2.652 93 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 93 R C 1.561 177.826 176.300 -0.059 0.000 1.162 93 R CA 0.797 56.850 56.100 -0.079 0.000 1.199 93 R CB 0.333 30.627 30.300 -0.009 0.000 1.166 93 R HN 0.130 nan 8.270 nan 0.000 0.597 94 T N -1.156 113.383 114.554 -0.025 0.000 2.955 94 T HA 0.121 4.471 4.350 -0.000 0.000 0.251 94 T C 0.027 174.724 174.700 -0.006 0.000 1.002 94 T CA -0.148 61.941 62.100 -0.018 0.000 0.970 94 T CB 0.374 69.234 68.868 -0.013 0.000 1.091 94 T HN 0.429 nan 8.240 nan 0.000 0.495 95 C N 3.592 122.890 119.300 -0.004 0.000 2.370 95 C HA 0.739 5.199 4.460 -0.000 0.000 0.354 95 C C 0.412 175.391 174.990 -0.018 0.000 1.218 95 C CA -1.045 57.970 59.018 -0.006 0.000 2.154 95 C CB 0.235 27.973 27.740 -0.004 0.000 2.391 95 C HN 0.448 nan 8.230 nan 0.000 0.540 96 V N 6.580 126.496 119.914 0.004 0.000 2.498 96 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 96 V C 0.838 176.923 176.094 -0.014 0.000 1.048 96 V CA -0.118 62.196 62.300 0.024 0.000 0.967 96 V CB 0.828 32.698 31.823 0.079 0.000 0.988 96 V HN 0.949 nan 8.190 nan 0.000 0.473 97 L N 4.295 125.508 121.223 -0.017 0.000 2.012 97 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 97 L C 2.701 179.537 176.870 -0.057 0.000 1.073 97 L CA 2.034 56.842 54.840 -0.054 0.000 0.748 97 L CB -0.956 41.144 42.059 0.069 0.000 0.891 97 L HN 0.912 nan 8.230 nan 0.000 0.431 98 G N -0.286 108.507 108.800 -0.011 0.000 2.450 98 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 98 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 98 G C 1.764 176.299 174.900 -0.609 0.000 1.130 98 G CA 0.456 45.466 45.100 -0.149 0.000 0.760 98 G HN 0.134 nan 8.290 nan 0.000 0.557 99 K N 0.278 120.460 120.400 -0.362 0.000 2.057 99 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 99 K C 2.304 178.820 176.600 -0.141 0.000 1.049 99 K CA 1.097 57.236 56.287 -0.247 0.000 0.931 99 K CB -0.203 32.309 32.500 0.020 0.000 0.714 99 K HN 0.436 nan 8.250 nan 0.000 0.440 100 E N 0.198 120.345 120.200 -0.089 0.000 2.112 100 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 100 E C 1.981 178.534 176.600 -0.078 0.000 0.979 100 E CA 0.227 56.621 56.400 -0.011 0.000 0.814 100 E CB 0.093 29.820 29.700 0.045 0.000 0.762 100 E HN 0.014 nan 8.360 nan 0.000 0.460 101 L N -0.071 121.040 121.223 -0.187 0.000 2.083 101 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 101 L C 1.246 177.814 176.870 -0.504 0.000 1.083 101 L CA 1.633 56.262 54.840 -0.352 0.000 0.752 101 L CB -0.179 41.615 42.059 -0.441 0.000 0.899 101 L HN 0.063 nan 8.230 nan 0.000 0.433 102 F N -0.158 119.639 119.950 -0.254 0.000 2.660 102 F HA 0.344 4.871 4.527 -0.000 0.000 0.297 102 F C 1.473 177.216 175.800 -0.095 0.000 1.132 102 F CA -0.222 57.672 58.000 -0.176 0.000 1.372 102 F CB -0.783 38.106 39.000 -0.185 0.000 1.003 102 F HN 0.032 nan 8.300 nan 0.000 0.524 103 G N 0.330 109.146 108.800 0.026 0.000 2.380 103 G HA2 0.134 4.094 3.960 -0.000 0.000 0.242 103 G HA3 0.134 4.094 3.960 -0.000 0.000 0.242 103 G C 1.016 175.967 174.900 0.084 0.000 1.298 103 G CA 0.176 45.323 45.100 0.079 0.000 0.878 103 G HN 0.380 nan 8.290 nan 0.000 0.542 104 S N 1.347 117.109 115.700 0.103 0.000 2.447 104 S HA 0.002 4.472 4.470 -0.000 0.000 0.233 104 S C 1.967 176.620 174.600 0.089 0.000 1.006 104 S CA 1.093 59.348 58.200 0.091 0.000 0.957 104 S CB 0.108 63.360 63.200 0.087 0.000 0.773 104 S HN 1.020 nan 8.310 nan 0.000 0.507 105 A N 0.771 123.669 122.820 0.130 0.000 2.379 105 A HA 0.567 4.887 4.320 -0.000 0.000 0.236 105 A C 0.463 178.140 177.584 0.154 0.000 1.272 105 A CA -0.345 51.793 52.037 0.169 0.000 0.886 105 A CB 0.012 19.150 19.000 0.230 0.000 0.962 105 A HN 0.338 nan 8.150 nan 0.000 0.504 106 V N 1.397 121.309 119.914 -0.003 0.000 2.387 106 V HA 0.054 4.174 4.120 -0.000 0.000 0.260 106 V C 1.436 177.447 176.094 -0.138 0.000 1.054 106 V CA 0.366 62.516 62.300 -0.250 0.000 0.967 106 V CB 0.695 32.339 31.823 -0.299 0.000 1.036 106 V HN 0.706 nan 8.190 nan 0.000 0.481 107 E N 4.137 124.263 120.200 -0.122 0.000 2.051 107 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 107 E C 0.959 177.530 176.600 -0.049 0.000 0.991 107 E CA 1.372 57.744 56.400 -0.046 0.000 0.799 107 E CB 0.236 29.928 29.700 -0.013 0.000 0.748 107 E HN 0.779 nan 8.360 nan 0.000 0.449 108 Q N -0.970 118.778 119.800 -0.087 0.000 2.331 108 Q HA 0.647 4.987 4.340 -0.000 0.000 0.272 108 Q C -1.897 174.057 176.000 -0.076 0.000 1.062 108 Q CA -0.556 55.221 55.803 -0.044 0.000 0.806 108 Q CB 1.991 30.721 28.738 -0.014 0.000 1.312 108 Q HN 0.199 nan 8.270 nan 0.000 0.431 109 A N 2.096 124.917 122.820 0.001 0.000 2.365 109 A HA 0.917 5.237 4.320 -0.000 0.000 0.318 109 A C -1.137 176.556 177.584 0.181 0.000 1.091 109 A CA -0.215 51.828 52.037 0.011 0.000 0.763 109 A CB 1.611 20.553 19.000 -0.097 0.000 1.248 109 A HN 0.842 nan 8.150 nan 0.000 0.442 110 S N 0.515 116.278 115.700 0.106 0.000 2.547 110 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 110 S C -1.505 173.128 174.600 0.055 0.000 1.150 110 S CA -0.691 57.574 58.200 0.110 0.000 0.850 110 S CB 0.961 64.175 63.200 0.025 0.000 1.118 110 S HN 0.671 nan 8.310 nan 0.000 0.461 111 L N 1.253 122.514 121.223 0.064 0.000 2.408 111 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 111 L C -0.430 176.344 176.870 -0.159 0.000 0.986 111 L CA -0.321 54.483 54.840 -0.061 0.000 0.820 111 L CB 2.095 44.201 42.059 0.077 0.000 1.303 111 L HN 0.786 nan 8.230 nan 0.000 0.411 112 Q N 2.259 121.809 119.800 -0.417 0.000 2.375 112 Q HA 0.676 5.016 4.340 -0.000 0.000 0.271 112 Q C -1.667 173.824 176.000 -0.849 0.000 1.074 112 Q CA -0.626 54.910 55.803 -0.446 0.000 0.808 112 Q CB 2.896 31.464 28.738 -0.282 0.000 1.327 112 Q HN 0.339 nan 8.270 nan 0.000 0.441 113 F N 1.128 120.796 119.950 -0.469 0.000 2.532 113 F HA 0.578 5.105 4.527 -0.000 0.000 0.321 113 F C -0.628 174.845 175.800 -0.545 0.000 1.089 113 F CA -0.614 57.201 58.000 -0.309 0.000 0.926 113 F CB 1.163 40.122 39.000 -0.069 0.000 1.168 113 F HN 0.432 nan 8.300 nan 0.000 0.459 114 Y N 0.226 120.697 120.300 0.286 0.000 2.669 114 Y HA 0.728 5.278 4.550 -0.000 0.000 0.335 114 Y C -0.603 175.477 175.900 0.300 0.000 1.116 114 Y CA -1.568 56.687 58.100 0.259 0.000 1.081 114 Y CB 2.165 40.765 38.460 0.234 0.000 1.297 114 Y HN 0.512 nan 8.280 nan 0.000 0.484 115 K N -0.419 120.254 120.400 0.455 0.000 2.607 115 K HA 0.631 4.951 4.320 -0.000 0.000 0.287 115 K C -1.793 174.986 176.600 0.299 0.000 0.996 115 K CA -1.180 55.302 56.287 0.325 0.000 0.876 115 K CB 1.763 34.366 32.500 0.171 0.000 1.496 115 K HN 0.653 nan 8.250 nan 0.000 0.415 116 R N 0.923 121.580 120.500 0.261 0.000 2.490 116 R HA 0.198 4.538 4.340 -0.000 0.000 0.278 116 R C -1.984 174.385 176.300 0.116 0.000 1.069 116 R CA -1.907 54.303 56.100 0.183 0.000 1.080 116 R CB 0.474 30.880 30.300 0.176 0.000 1.030 116 R HN 0.415 nan 8.270 nan 0.000 0.491 117 P HA -0.136 nan 4.420 nan 0.000 0.242 117 P C -0.716 176.612 177.300 0.047 0.000 1.198 117 P CA 1.016 64.151 63.100 0.058 0.000 0.756 117 P CB 0.115 31.841 31.700 0.043 0.000 0.911 118 Q N -2.093 117.740 119.800 0.054 0.000 2.484 118 Q HA 0.446 4.786 4.340 -0.000 0.000 0.285 118 Q C -0.115 175.911 176.000 0.043 0.000 1.097 118 Q CA -1.128 54.700 55.803 0.042 0.000 0.802 118 Q CB 0.633 29.395 28.738 0.039 0.000 1.444 118 Q HN -0.024 nan 8.270 nan 0.000 0.429 119 G N -0.256 108.563 108.800 0.030 0.000 2.637 119 G HA2 0.171 4.131 3.960 -0.000 0.000 0.331 119 G HA3 0.171 4.131 3.960 -0.000 0.000 0.331 119 G C 0.361 175.276 174.900 0.025 0.000 0.110 119 G CA 0.590 45.704 45.100 0.024 0.000 1.187 119 G HN 1.355 nan 8.290 nan 0.000 0.548 120 G N 1.357 110.165 108.800 0.013 0.000 1.873 120 G HA2 0.468 4.428 3.960 -0.000 0.000 0.199 120 G HA3 0.468 4.428 3.960 -0.000 0.000 0.199 120 G C 0.448 175.344 174.900 -0.007 0.000 1.821 120 G CA 0.507 45.611 45.100 0.006 0.000 0.955 120 G HN 0.921 nan 8.290 nan 0.000 0.616 121 S N 0.611 116.287 115.700 -0.039 0.000 2.345 121 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 121 S C 1.524 176.083 174.600 -0.068 0.000 1.031 121 S CA 0.939 59.104 58.200 -0.058 0.000 0.996 121 S CB 0.002 63.147 63.200 -0.092 0.000 0.882 121 S HN 0.720 nan 8.310 nan 0.000 0.445 122 R N 1.014 121.444 120.500 -0.118 0.000 2.674 122 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 122 R C -2.889 173.444 176.300 0.056 0.000 1.016 122 R CA -2.129 53.910 56.100 -0.102 0.000 1.062 122 R CB -0.359 29.681 30.300 -0.433 0.000 1.142 122 R HN 0.038 nan 8.270 nan 0.000 0.517 123 P HA -0.039 nan 4.420 nan 0.000 0.267 123 P C -0.428 176.961 177.300 0.148 0.000 1.201 123 P CA 0.343 63.559 63.100 0.193 0.000 0.775 123 P CB 0.534 32.392 31.700 0.262 0.000 0.854 124 E N 0.301 120.471 120.200 -0.051 0.000 2.453 124 E HA 0.165 4.515 4.350 -0.000 0.000 0.211 124 E C -0.195 175.933 176.600 -0.786 0.000 0.897 124 E CA 0.303 56.395 56.400 -0.513 0.000 1.063 124 E CB 0.218 29.346 29.700 -0.952 0.000 1.080 124 E HN 0.384 nan 8.360 nan 0.000 0.512 125 F N -0.371 119.709 119.950 0.217 0.000 2.650 125 F HA 0.571 5.098 4.527 -0.000 0.000 0.320 125 F C -0.438 175.452 175.800 0.150 0.000 1.091 125 F CA -1.378 56.719 58.000 0.162 0.000 0.962 125 F CB 1.444 40.521 39.000 0.127 0.000 1.363 125 F HN -0.327 nan 8.300 nan 0.000 0.482 126 V N 1.191 121.189 119.914 0.139 0.000 3.007 126 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 126 V C -1.643 174.338 176.094 -0.189 0.000 1.120 126 V CA -0.780 61.338 62.300 -0.303 0.000 0.980 126 V CB 2.241 33.577 31.823 -0.812 0.000 1.033 126 V HN 0.791 nan 8.190 nan 0.000 0.429 127 K N 5.098 125.367 120.400 -0.218 0.000 2.640 127 K HA 0.590 4.910 4.320 -0.000 0.000 0.245 127 K C -1.972 174.532 176.600 -0.159 0.000 0.962 127 K CA -0.615 55.624 56.287 -0.080 0.000 0.896 127 K CB 1.326 33.892 32.500 0.110 0.000 1.147 127 K HN 0.568 nan 8.250 nan 0.000 0.445 128 L N 2.601 123.752 121.223 -0.121 0.000 2.334 128 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 128 L C 0.357 177.178 176.870 -0.082 0.000 1.075 128 L CA -0.042 54.752 54.840 -0.076 0.000 0.804 128 L CB 1.722 43.786 42.059 0.009 0.000 1.174 128 L HN 0.641 nan 8.230 nan 0.000 0.438 132 Y N 1.099 121.415 120.300 0.027 0.000 2.392 132 Y HA 0.139 4.689 4.550 -0.000 0.000 0.323 132 Y C 1.613 177.527 175.900 0.023 0.000 1.291 132 Y CA -0.435 57.679 58.100 0.024 0.000 1.345 132 Y CB 0.549 39.023 38.460 0.024 0.000 1.320 132 Y HN 0.516 nan 8.280 nan 0.000 0.518 133 D N 0.480 120.998 120.400 0.197 0.000 2.126 133 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 133 D C 1.510 177.869 176.300 0.099 0.000 1.001 133 D CA 2.047 56.116 54.000 0.116 0.000 0.841 133 D CB -0.537 40.325 40.800 0.104 0.000 0.949 133 D HN 0.767 nan 8.370 nan 0.000 0.446 134 D N 1.079 121.543 120.400 0.108 0.000 2.393 134 D HA -0.227 4.413 4.640 -0.000 0.000 0.220 134 D C 0.342 176.683 176.300 0.067 0.000 0.974 134 D CA 0.635 54.677 54.000 0.070 0.000 0.931 134 D CB -0.503 40.327 40.800 0.051 0.000 0.889 134 D HN 0.252 nan 8.370 nan 0.000 0.512 135 K N -1.722 118.729 120.400 0.085 0.000 3.069 135 K HA -0.165 4.155 4.320 -0.000 0.000 0.267 135 K C 0.145 176.784 176.600 0.065 0.000 1.082 135 K CA 0.537 56.866 56.287 0.069 0.000 0.782 135 K CB -1.398 31.131 32.500 0.048 0.000 1.230 135 K HN 0.259 nan 8.250 nan 0.000 0.488 136 V N -1.797 118.165 119.914 0.080 0.000 3.155 136 V HA -0.014 4.106 4.120 -0.000 0.000 0.225 136 V C 0.337 176.478 176.094 0.080 0.000 1.462 136 V CA 0.365 62.702 62.300 0.062 0.000 1.270 136 V CB 1.386 33.231 31.823 0.036 0.000 1.112 136 V HN 0.181 nan 8.190 nan 0.000 0.479 137 S N 1.822 117.586 115.700 0.108 0.000 2.545 137 S HA 0.560 5.030 4.470 -0.000 0.000 0.275 137 S C -0.375 174.418 174.600 0.322 0.000 1.299 137 S CA -0.118 58.155 58.200 0.121 0.000 1.048 137 S CB 0.700 63.866 63.200 -0.056 0.000 0.938 137 S HN 0.341 nan 8.310 nan 0.000 0.496 138 K N 1.296 121.852 120.400 0.260 0.000 2.508 138 K HA 0.594 4.914 4.320 -0.000 0.000 0.260 138 K C -1.228 175.556 176.600 0.307 0.000 0.949 138 K CA -0.716 55.763 56.287 0.321 0.000 0.834 138 K CB 2.215 34.873 32.500 0.263 0.000 1.365 138 K HN 0.451 nan 8.250 nan 0.000 0.437 139 S N 0.828 116.730 115.700 0.337 0.000 2.557 139 S HA 0.417 4.887 4.470 -0.000 0.000 0.291 139 S C -1.497 173.212 174.600 0.182 0.000 1.116 139 S CA -0.726 57.602 58.200 0.212 0.000 0.992 139 S CB 0.858 64.199 63.200 0.236 0.000 1.028 139 S HN 0.466 nan 8.310 nan 0.000 0.484 140 H N 2.464 121.393 119.070 -0.236 0.000 2.658 140 H HA 0.365 4.921 4.556 -0.000 0.000 0.337 140 H C -0.899 174.211 175.328 -0.364 0.000 1.009 140 H CA -0.702 55.230 56.048 -0.193 0.000 1.231 140 H CB 1.260 30.953 29.762 -0.115 0.000 1.508 140 H HN 0.558 nan 8.280 nan 0.000 0.517 141 H N 2.089 121.201 119.070 0.071 0.000 2.489 141 H HA 0.239 4.795 4.556 -0.000 0.000 0.343 141 H C -0.393 174.928 175.328 -0.011 0.000 1.086 141 H CA -0.487 55.581 56.048 0.034 0.000 1.198 141 H CB 2.207 31.986 29.762 0.028 0.000 1.490 141 H HN 0.512 nan 8.280 nan 0.000 0.504 142 T N 3.651 118.260 114.554 0.092 0.000 2.786 142 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 142 T C -0.073 174.666 174.700 0.066 0.000 0.992 142 T CA -0.288 61.828 62.100 0.028 0.000 0.954 142 T CB 0.188 69.036 68.868 -0.034 0.000 0.934 142 T HN 0.603 nan 8.240 nan 0.000 0.440 143 C N 1.703 121.034 119.300 0.052 0.000 3.161 143 C HA 0.983 5.443 4.460 -0.000 0.000 0.330 143 C C 0.358 175.475 174.990 0.212 0.000 1.396 143 C CA -1.286 57.801 59.018 0.115 0.000 1.536 143 C CB 1.039 28.821 27.740 0.070 0.000 1.978 143 C HN 0.954 nan 8.230 nan 0.000 0.454 144 A N 0.406 123.356 122.820 0.215 0.000 2.312 144 A HA 0.796 5.116 4.320 -0.000 0.000 0.328 144 A C -0.473 177.184 177.584 0.122 0.000 1.158 144 A CA -0.352 51.805 52.037 0.200 0.000 0.821 144 A CB 0.313 19.398 19.000 0.142 0.000 1.170 144 A HN 0.818 nan 8.150 nan 0.000 0.490 151 P HA 0.310 nan 4.420 nan 0.000 0.266 151 P C 0.536 177.834 177.300 -0.003 0.000 1.215 151 P CA -0.004 63.090 63.100 -0.009 0.000 0.763 151 P CB 0.566 32.246 31.700 -0.033 0.000 0.806 152 A N 3.497 126.321 122.820 0.006 0.000 1.892 152 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 152 A C 1.485 179.073 177.584 0.006 0.000 1.188 152 A CA 1.925 53.974 52.037 0.020 0.000 0.631 152 A CB -1.292 17.724 19.000 0.028 0.000 0.822 152 A HN 0.576 nan 8.150 nan 0.000 0.447 153 S N -1.141 114.553 115.700 -0.009 0.000 3.864 153 S HA 0.327 4.797 4.470 -0.000 0.000 0.202 153 S C 0.032 174.608 174.600 -0.039 0.000 1.402 153 S CA 0.519 58.705 58.200 -0.025 0.000 1.072 153 S CB 0.126 63.311 63.200 -0.025 0.000 1.383 153 S HN 0.507 nan 8.310 nan 0.000 0.458 154 D N 0.583 120.962 120.400 -0.035 0.000 1.979 154 D HA 0.074 4.714 4.640 -0.000 0.000 0.399 154 D C 1.502 177.780 176.300 -0.037 0.000 1.016 154 D CA -0.157 53.818 54.000 -0.042 0.000 0.928 154 D CB -0.001 40.774 40.800 -0.041 0.000 1.739 154 D HN 0.250 nan 8.370 nan 0.000 0.537 155 R N 0.787 121.274 120.500 -0.022 0.000 2.226 155 R HA -0.013 4.327 4.340 -0.000 0.000 0.246 155 R C 0.746 176.998 176.300 -0.079 0.000 1.161 155 R CA 1.313 57.404 56.100 -0.014 0.000 0.997 155 R CB -0.614 29.714 30.300 0.047 0.000 0.870 155 R HN 0.317 nan 8.270 nan 0.000 0.465 156 L N -0.126 121.024 121.223 -0.122 0.000 2.928 156 L HA 0.320 4.660 4.340 -0.000 0.000 0.246 156 L C 1.729 178.535 176.870 -0.106 0.000 1.239 156 L CA -0.202 54.510 54.840 -0.212 0.000 1.035 156 L CB 0.044 41.913 42.059 -0.317 0.000 1.360 156 L HN 0.143 nan 8.230 nan 0.000 0.529 157 R N 0.429 120.899 120.500 -0.049 0.000 2.119 157 R HA -0.029 4.311 4.340 -0.000 0.000 0.222 157 R C 1.535 177.851 176.300 0.026 0.000 1.088 157 R CA 1.305 57.404 56.100 -0.001 0.000 0.984 157 R CB 0.193 30.487 30.300 -0.009 0.000 0.884 157 R HN 0.452 nan 8.270 nan 0.000 0.447 158 N N -0.048 118.658 118.700 0.010 0.000 2.405 158 N HA -0.028 4.712 4.740 -0.000 0.000 0.175 158 N C -0.529 175.014 175.510 0.054 0.000 1.051 158 N CA -0.175 52.894 53.050 0.031 0.000 0.899 158 N CB 0.358 38.857 38.487 0.020 0.000 1.000 158 N HN 0.092 nan 8.380 nan 0.000 0.451 159 E N 2.149 122.362 120.200 0.022 0.000 2.452 159 E HA -0.065 4.285 4.350 -0.000 0.000 0.261 159 E C 0.174 176.938 176.600 0.274 0.000 0.987 159 E CA 0.445 56.884 56.400 0.065 0.000 0.926 159 E CB 0.651 30.211 29.700 -0.234 0.000 0.934 159 E HN 0.423 nan 8.360 nan 0.000 0.452 163 G N 2.234 110.977 108.800 -0.095 0.000 2.361 163 G HA2 0.525 4.485 3.960 -0.000 0.000 0.299 163 G HA3 0.525 4.485 3.960 -0.000 0.000 0.299 163 G C -2.163 172.755 174.900 0.030 0.000 1.544 163 G CA -0.190 44.865 45.100 -0.074 0.000 0.860 163 G HN 0.532 nan 8.290 nan 0.000 0.610 164 Q N -1.155 118.675 119.800 0.049 0.000 2.295 164 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 164 Q C -1.292 174.798 176.000 0.150 0.000 1.010 164 Q CA -1.225 54.656 55.803 0.129 0.000 0.856 164 Q CB 2.448 31.229 28.738 0.073 0.000 1.349 164 Q HN 1.744 nan 8.270 nan 0.000 0.412 165 V N 1.264 121.218 119.914 0.066 0.000 2.540 165 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 165 V C -0.812 175.185 176.094 -0.162 0.000 1.035 165 V CA -0.840 61.430 62.300 -0.050 0.000 0.873 165 V CB 1.510 33.241 31.823 -0.153 0.000 0.992 165 V HN 0.935 nan 8.190 nan 0.000 0.428 166 L N 5.528 126.579 121.223 -0.287 0.000 2.350 166 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 166 L C -0.617 176.169 176.870 -0.140 0.000 1.099 166 L CA -0.325 54.291 54.840 -0.374 0.000 0.808 166 L CB 1.045 42.758 42.059 -0.578 0.000 1.149 166 L HN 0.776 nan 8.230 nan 0.000 0.442 170 K N 0.069 120.461 120.400 -0.014 0.000 2.103 170 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 170 K C 1.665 178.257 176.600 -0.014 0.000 1.048 170 K CA 1.951 58.233 56.287 -0.010 0.000 0.930 170 K CB -0.389 32.108 32.500 -0.006 0.000 0.716 170 K HN 0.286 nan 8.250 nan 0.000 0.444 171 T N 0.825 115.369 114.554 -0.017 0.000 2.701 171 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 171 T C 2.003 176.678 174.700 -0.041 0.000 1.040 171 T CA 1.312 63.398 62.100 -0.024 0.000 1.147 171 T CB -0.339 68.522 68.868 -0.012 0.000 0.865 171 T HN 0.325 nan 8.240 nan 0.000 0.426 172 A N 1.228 124.024 122.820 -0.040 0.000 1.873 172 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 172 A C 2.573 180.133 177.584 -0.040 0.000 1.193 172 A CA 2.377 54.385 52.037 -0.048 0.000 0.629 172 A CB -1.287 17.686 19.000 -0.045 0.000 0.826 172 A HN 0.443 nan 8.150 nan 0.000 0.447 173 S N -0.776 114.910 115.700 -0.023 0.000 2.400 173 S HA -0.127 4.343 4.470 -0.000 0.000 0.232 173 S C 2.245 176.844 174.600 -0.001 0.000 1.025 173 S CA 1.726 59.921 58.200 -0.008 0.000 0.993 173 S CB -0.380 62.818 63.200 -0.003 0.000 0.808 173 S HN 0.617 nan 8.310 nan 0.000 0.478 174 S N 1.143 116.836 115.700 -0.012 0.000 2.355 174 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 174 S C 1.741 176.343 174.600 0.004 0.000 1.031 174 S CA 0.914 59.113 58.200 -0.001 0.000 0.993 174 S CB -0.462 62.724 63.200 -0.024 0.000 0.859 174 S HN 0.474 nan 8.310 nan 0.000 0.453 175 L N 1.478 122.657 121.223 -0.073 0.000 2.017 175 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 175 L C 2.813 179.692 176.870 0.015 0.000 1.073 175 L CA 1.772 56.530 54.840 -0.136 0.000 0.745 175 L CB -0.543 41.349 42.059 -0.278 0.000 0.894 175 L HN 0.450 nan 8.230 nan 0.000 0.432 176 Q N 0.160 119.960 119.800 0.001 0.000 2.061 176 Q HA -0.322 4.018 4.340 -0.000 0.000 0.204 176 Q C 2.246 178.274 176.000 0.046 0.000 0.984 176 Q CA 2.303 58.119 55.803 0.022 0.000 0.846 176 Q CB -0.103 28.638 28.738 0.006 0.000 0.902 176 Q HN 0.369 nan 8.270 nan 0.000 0.421 177 K N -0.611 119.821 120.400 0.053 0.000 2.057 177 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 177 K C 1.799 178.441 176.600 0.071 0.000 1.049 177 K CA 1.415 57.730 56.287 0.048 0.000 0.931 177 K CB -0.423 32.105 32.500 0.048 0.000 0.714 177 K HN 0.398 nan 8.250 nan 0.000 0.440 178 W N 1.192 122.458 121.300 -0.057 0.000 2.358 178 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 178 W C 1.940 178.436 176.519 -0.038 0.000 1.208 178 W CA 2.349 59.665 57.345 -0.048 0.000 1.274 178 W CB -0.342 29.073 29.460 -0.075 0.000 1.138 178 W HN 0.190 nan 8.180 nan 0.000 0.515 179 A N 0.677 123.590 122.820 0.154 0.000 1.902 179 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 179 A C 2.038 179.545 177.584 -0.129 0.000 1.181 179 A CA 1.782 53.826 52.037 0.011 0.000 0.623 179 A CB -0.766 18.301 19.000 0.111 0.000 0.818 179 A HN 0.391 nan 8.150 nan 0.000 0.443 180 R N -0.880 119.571 120.500 -0.081 0.000 2.096 180 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 180 R C 2.390 178.606 176.300 -0.140 0.000 1.127 180 R CA 1.591 57.639 56.100 -0.086 0.000 0.968 180 R CB -0.315 29.957 30.300 -0.048 0.000 0.861 180 R HN 0.663 nan 8.270 nan 0.000 0.440 181 Q N 0.175 119.857 119.800 -0.196 0.000 2.170 181 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 181 Q C 1.679 177.498 176.000 -0.302 0.000 0.976 181 Q CA 1.094 56.757 55.803 -0.233 0.000 0.858 181 Q CB 0.214 28.793 28.738 -0.264 0.000 0.907 181 Q HN 0.167 nan 8.270 nan 0.000 0.433 182 Q N -0.456 119.079 119.800 -0.442 0.000 2.515 182 Q HA 0.034 4.374 4.340 -0.000 0.000 0.212 182 Q C 1.151 177.025 176.000 -0.210 0.000 0.970 182 Q CA 0.840 56.400 55.803 -0.405 0.000 0.941 182 Q CB -0.459 27.941 28.738 -0.563 0.000 0.998 182 Q HN 0.453 nan 8.270 nan 0.000 0.518 183 G N 1.461 110.162 108.800 -0.166 0.000 2.690 183 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.334 183 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.334 183 G C 0.848 175.701 174.900 -0.077 0.000 1.250 183 G CA 1.570 46.609 45.100 -0.101 0.000 0.994 183 G HN 0.607 nan 8.290 nan 0.000 0.549 184 S N 1.094 116.764 115.700 -0.051 0.000 2.597 184 S HA 0.560 5.030 4.470 -0.000 0.000 0.224 184 S C 1.201 175.805 174.600 0.007 0.000 0.955 184 S CA 0.761 58.946 58.200 -0.025 0.000 0.933 184 S CB 0.441 63.637 63.200 -0.006 0.000 0.788 184 S HN 1.555 nan 8.310 nan 0.000 0.488 185 G N 0.536 109.332 108.800 -0.008 0.000 2.553 185 G HA2 0.576 4.536 3.960 -0.000 0.000 0.278 185 G HA3 0.576 4.536 3.960 -0.000 0.000 0.278 185 G C 0.103 175.049 174.900 0.076 0.000 1.349 185 G CA -0.347 44.777 45.100 0.040 0.000 1.037 185 G HN 0.547 nan 8.290 nan 0.000 0.508 186 G N -2.225 106.660 108.800 0.142 0.000 2.454 186 G HA2 0.522 4.482 3.960 -0.000 0.000 0.329 186 G HA3 0.522 4.482 3.960 -0.000 0.000 0.329 186 G C -1.266 173.741 174.900 0.179 0.000 1.177 186 G CA -0.364 44.862 45.100 0.211 0.000 0.951 186 G HN 0.640 nan 8.290 nan 0.000 0.485 187 V N 0.896 120.933 119.914 0.205 0.000 2.459 187 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 187 V C 0.094 176.322 176.094 0.224 0.000 1.029 187 V CA -0.909 61.558 62.300 0.279 0.000 0.874 187 V CB 1.717 33.764 31.823 0.373 0.000 0.985 187 V HN 0.730 nan 8.190 nan 0.000 0.438 188 K N 4.114 124.636 120.400 0.204 0.000 2.292 188 K HA 0.542 4.862 4.320 -0.000 0.000 0.270 188 K C -1.109 175.525 176.600 0.056 0.000 1.062 188 K CA -0.354 56.006 56.287 0.122 0.000 0.916 188 K CB 1.214 33.775 32.500 0.101 0.000 1.166 188 K HN 0.524 nan 8.250 nan 0.000 0.458 189 V N 3.925 123.853 119.914 0.024 0.000 2.432 189 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 189 V C -0.113 175.929 176.094 -0.086 0.000 1.043 189 V CA -0.336 61.889 62.300 -0.125 0.000 0.925 189 V CB 1.554 33.368 31.823 -0.015 0.000 0.985 189 V HN 0.775 nan 8.190 nan 0.000 0.466 190 T N 6.214 120.649 114.554 -0.199 0.000 2.824 190 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 190 T C -0.765 173.805 174.700 -0.216 0.000 0.993 190 T CA -0.359 61.661 62.100 -0.134 0.000 0.967 190 T CB 1.544 70.357 68.868 -0.093 0.000 0.960 190 T HN 0.379 nan 8.240 nan 0.000 0.441 191 L N 3.972 125.040 121.223 -0.259 0.000 2.280 191 L HA 0.571 4.911 4.340 -0.000 0.000 0.287 191 L C -0.486 176.212 176.870 -0.287 0.000 1.023 191 L CA -0.331 54.254 54.840 -0.425 0.000 0.819 191 L CB 0.868 42.406 42.059 -0.868 0.000 1.212 191 L HN 0.482 nan 8.230 nan 0.000 0.420 192 N N 6.101 124.663 118.700 -0.230 0.000 2.518 192 N HA 0.412 5.152 4.740 -0.000 0.000 0.254 192 N C -2.306 172.964 175.510 -0.401 0.000 0.979 192 N CA -1.793 51.077 53.050 -0.301 0.000 0.930 192 N CB 2.368 40.803 38.487 -0.087 0.000 1.152 192 N HN 0.320 nan 8.380 nan 0.000 0.505 193 P HA 0.011 nan 4.420 nan 0.000 0.221 193 P C 0.353 177.220 177.300 -0.722 0.000 1.150 193 P CA 0.860 63.641 63.100 -0.532 0.000 0.800 193 P CB 0.585 32.004 31.700 -0.468 0.000 0.787 194 D N -0.770 119.320 120.400 -0.517 0.000 2.162 194 D HA 0.020 4.660 4.640 -0.000 0.000 0.203 194 D C 1.605 177.680 176.300 -0.374 0.000 0.967 194 D CA 0.992 54.770 54.000 -0.370 0.000 0.840 194 D CB -0.128 40.629 40.800 -0.071 0.000 0.972 194 D HN 0.250 nan 8.370 nan 0.000 0.482 195 L N -0.377 120.672 121.223 -0.290 0.000 2.640 195 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 195 L C -0.292 176.516 176.870 -0.104 0.000 1.123 195 L CA -0.296 54.477 54.840 -0.111 0.000 0.900 195 L CB -0.265 41.763 42.059 -0.052 0.000 1.146 195 L HN -0.064 nan 8.230 nan 0.000 0.484 196 Y N -0.705 119.420 120.300 -0.292 0.000 3.001 196 Y HA -0.219 4.331 4.550 -0.000 0.000 0.199 196 Y C -0.077 175.360 175.900 -0.771 0.000 1.320 196 Y CA 0.156 57.800 58.100 -0.759 0.000 0.974 196 Y CB -1.431 36.597 38.460 -0.719 0.000 1.291 196 Y HN 0.113 nan 8.280 nan 0.000 0.465 197 V N 0.034 119.846 119.914 -0.171 0.000 3.147 197 V HA 0.774 4.894 4.120 -0.000 0.000 0.299 197 V C -0.539 175.626 176.094 0.119 0.000 1.302 197 V CA -0.084 62.238 62.300 0.037 0.000 1.015 197 V CB 2.791 34.602 31.823 -0.019 0.000 1.086 197 V HN 0.394 nan 8.190 nan 0.000 0.437 198 T N 0.797 115.432 114.554 0.136 0.000 2.807 198 T HA 0.787 5.137 4.350 -0.000 0.000 0.279 198 T C -0.368 174.282 174.700 -0.083 0.000 0.993 198 T CA -0.176 61.914 62.100 -0.017 0.000 0.970 198 T CB 1.412 70.326 68.868 0.075 0.000 0.950 198 T HN 1.169 nan 8.240 nan 0.000 0.441 199 T N 0.369 114.745 114.554 -0.296 0.000 2.887 199 T HA 0.675 5.025 4.350 -0.000 0.000 0.288 199 T C -1.470 172.922 174.700 -0.514 0.000 1.021 199 T CA -0.817 61.142 62.100 -0.234 0.000 1.000 199 T CB 0.967 69.768 68.868 -0.112 0.000 1.034 199 T HN 0.601 nan 8.240 nan 0.000 0.467 200 Y N 1.085 121.251 120.300 -0.223 0.000 2.338 200 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 200 Y C 0.533 176.309 175.900 -0.208 0.000 0.968 200 Y CA -0.928 57.011 58.100 -0.268 0.000 1.123 200 Y CB 2.092 40.200 38.460 -0.587 0.000 1.165 200 Y HN 0.994 nan 8.280 nan 0.000 0.452 201 T N -1.106 113.587 114.554 0.231 0.000 2.876 201 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 201 T C -0.513 174.459 174.700 0.453 0.000 1.014 201 T CA -1.013 61.299 62.100 0.354 0.000 0.986 201 T CB 1.858 70.835 68.868 0.183 0.000 1.021 201 T HN 0.460 nan 8.240 nan 0.000 0.458 202 S N 1.724 117.686 115.700 0.437 0.000 2.461 202 S HA 0.618 5.088 4.470 -0.000 0.000 0.216 202 S C 0.668 175.351 174.600 0.138 0.000 1.201 202 S CA 0.481 58.815 58.200 0.224 0.000 1.171 202 S CB -0.425 62.816 63.200 0.068 0.000 1.169 202 S HN 1.949 nan 8.310 nan 0.000 0.456 203 G N 4.259 113.130 108.800 0.118 0.000 2.527 203 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.268 203 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.268 203 G C 0.349 175.310 174.900 0.102 0.000 1.175 203 G CA 0.474 45.624 45.100 0.083 0.000 0.962 203 G HN 0.648 nan 8.290 nan 0.000 0.560 204 E N 1.111 121.360 120.200 0.083 0.000 2.427 204 E HA 0.374 4.724 4.350 -0.000 0.000 0.196 204 E C 1.502 178.182 176.600 0.133 0.000 1.028 204 E CA 0.429 56.882 56.400 0.089 0.000 0.864 204 E CB 0.054 29.791 29.700 0.063 0.000 0.813 204 E HN 0.858 nan 8.360 nan 0.000 0.514 205 A N 1.111 124.031 122.820 0.167 0.000 2.371 205 A HA 0.389 4.709 4.320 -0.000 0.000 0.257 205 A C -0.052 177.829 177.584 0.496 0.000 1.089 205 A CA -0.523 51.686 52.037 0.287 0.000 0.794 205 A CB 0.508 19.605 19.000 0.162 0.000 1.029 205 A HN 0.354 nan 8.150 nan 0.000 0.488 206 C N 1.954 121.571 119.300 0.528 0.000 3.332 206 C HA 0.885 5.345 4.460 -0.000 0.000 0.329 206 C C -1.873 173.060 174.990 -0.095 0.000 1.434 206 C CA -0.555 58.622 59.018 0.265 0.000 1.314 206 C CB 0.943 28.766 27.740 0.138 0.000 1.664 206 C HN 1.489 nan 8.230 nan 0.000 0.457 207 L N 2.092 123.099 121.223 -0.361 0.000 2.666 207 L HA 0.669 5.009 4.340 -0.000 0.000 0.259 207 L C -0.640 176.131 176.870 -0.165 0.000 0.919 207 L CA 0.351 54.924 54.840 -0.445 0.000 0.927 207 L CB 2.200 43.607 42.059 -1.086 0.000 1.423 207 L HN 0.964 nan 8.230 nan 0.000 0.426 208 T N 5.461 119.966 114.554 -0.082 0.000 2.824 208 T HA 0.750 5.100 4.350 -0.000 0.000 0.282 208 T C -0.843 173.872 174.700 0.025 0.000 0.993 208 T CA -0.386 61.716 62.100 0.003 0.000 0.967 208 T CB 1.340 70.204 68.868 -0.006 0.000 0.960 208 T HN 0.463 nan 8.240 nan 0.000 0.441 209 L N 3.059 124.340 121.223 0.096 0.000 2.404 209 L HA 0.460 4.800 4.340 -0.000 0.000 0.272 209 L C -0.624 176.321 176.870 0.124 0.000 0.980 209 L CA -1.136 53.764 54.840 0.100 0.000 0.836 209 L CB 1.772 43.914 42.059 0.139 0.000 1.238 209 L HN 0.521 nan 8.230 nan 0.000 0.408 210 D N 2.268 122.712 120.400 0.073 0.000 2.339 210 D HA 0.386 5.026 4.640 -0.000 0.000 0.245 210 D C -0.834 175.538 176.300 0.120 0.000 1.115 210 D CA 0.411 54.433 54.000 0.037 0.000 0.917 210 D CB 1.410 42.203 40.800 -0.012 0.000 1.192 210 D HN 0.343 nan 8.370 nan 0.000 0.428 211 Y N -2.176 118.163 120.300 0.064 0.000 2.504 211 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 211 Y C -0.848 175.092 175.900 0.068 0.000 1.023 211 Y CA -1.236 56.904 58.100 0.067 0.000 1.020 211 Y CB 1.205 39.714 38.460 0.082 0.000 1.282 211 Y HN -0.029 nan 8.280 nan 0.000 0.454 212 K N 4.705 125.249 120.400 0.240 0.000 2.258 212 K HA 0.379 4.699 4.320 -0.000 0.000 0.284 212 K C -2.747 174.023 176.600 0.283 0.000 1.051 212 K CA -1.630 54.730 56.287 0.121 0.000 0.923 212 K CB 1.163 33.700 32.500 0.060 0.000 1.046 212 K HN 0.446 nan 8.250 nan 0.000 0.474 213 P HA 0.088 nan 4.420 nan 0.000 0.271 213 P C -0.666 176.715 177.300 0.136 0.000 1.218 213 P CA -0.051 63.216 63.100 0.277 0.000 0.780 213 P CB 0.569 32.404 31.700 0.226 0.000 0.901 214 L N 1.495 122.782 121.223 0.107 0.000 2.325 214 L HA 0.322 4.661 4.340 -0.000 0.000 0.278 214 L C 1.096 177.972 176.870 0.009 0.000 1.023 214 L CA -0.475 54.374 54.840 0.014 0.000 0.811 214 L CB 1.641 43.654 42.059 -0.077 0.000 1.249 214 L HN 0.296 nan 8.230 nan 0.000 0.431 215 S N 2.262 117.957 115.700 -0.009 0.000 3.122 215 S HA 0.347 4.817 4.470 -0.000 0.000 0.249 215 S C -0.357 174.230 174.600 -0.022 0.000 1.334 215 S CA -0.367 57.830 58.200 -0.005 0.000 1.251 215 S CB -0.707 62.489 63.200 -0.007 0.000 1.034 215 S HN 0.346 nan 8.310 nan 0.000 0.478 216 V N 0.093 119.985 119.914 -0.037 0.000 3.120 216 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 216 V C 0.804 176.870 176.094 -0.047 0.000 1.238 216 V CA -0.851 61.419 62.300 -0.049 0.000 1.008 216 V CB 1.673 33.445 31.823 -0.084 0.000 1.064 216 V HN 0.412 nan 8.190 nan 0.000 0.434 217 G N 1.694 110.480 108.800 -0.024 0.000 2.667 217 G HA2 0.385 4.345 3.960 -0.000 0.000 0.250 217 G HA3 0.385 4.345 3.960 -0.000 0.000 0.250 217 G C -1.797 173.099 174.900 -0.008 0.000 1.212 217 G CA -0.647 44.453 45.100 0.001 0.000 0.874 217 G HN 0.583 nan 8.290 nan 0.000 0.561 218 P HA -0.150 nan 4.420 nan 0.000 0.214 218 P C 1.042 178.304 177.300 -0.064 0.000 1.163 218 P CA 1.303 64.381 63.100 -0.036 0.000 0.889 218 P CB -0.033 31.649 31.700 -0.030 0.000 0.790 219 Y N -0.779 119.496 120.300 -0.042 0.000 2.639 219 Y HA -0.070 4.480 4.550 -0.000 0.000 0.297 219 Y C 1.303 177.180 175.900 -0.037 0.000 1.151 219 Y CA 0.939 59.024 58.100 -0.025 0.000 1.335 219 Y CB -0.712 37.743 38.460 -0.009 0.000 0.994 219 Y HN 0.053 nan 8.280 nan 0.000 0.548 220 E N -0.562 119.668 120.200 0.050 0.000 2.558 220 E HA 0.353 4.703 4.350 -0.000 0.000 0.205 220 E C 0.118 176.651 176.600 -0.113 0.000 1.006 220 E CA -0.040 56.354 56.400 -0.011 0.000 0.961 220 E CB 0.479 30.172 29.700 -0.012 0.000 1.044 220 E HN 0.204 nan 8.360 nan 0.000 0.465 221 A N -0.030 122.675 122.820 -0.193 0.000 2.320 221 A HA 0.605 4.925 4.320 -0.000 0.000 0.334 221 A C -0.391 176.983 177.584 -0.350 0.000 1.147 221 A CA -0.741 51.009 52.037 -0.479 0.000 0.820 221 A CB 0.066 18.598 19.000 -0.780 0.000 1.218 221 A HN 0.318 nan 8.150 nan 0.000 0.482 222 F N 0.200 120.132 119.950 -0.029 0.000 3.048 222 F HA -0.305 4.222 4.527 -0.000 0.000 0.269 222 F C 1.893 177.676 175.800 -0.028 0.000 0.960 222 F CA 0.755 58.736 58.000 -0.032 0.000 0.909 222 F CB -2.238 36.734 39.000 -0.046 0.000 0.837 222 F HN 0.787 nan 8.300 nan 0.000 0.768 223 T N -2.377 112.214 114.554 0.062 0.000 2.812 223 T HA 0.228 4.578 4.350 -0.000 0.000 0.264 223 T C 1.447 176.178 174.700 0.051 0.000 1.042 223 T CA 0.928 63.056 62.100 0.047 0.000 1.140 223 T CB -0.196 68.683 68.868 0.018 0.000 0.870 223 T HN 0.576 nan 8.240 nan 0.000 0.445 224 G N 1.494 110.324 108.800 0.051 0.000 2.938 224 G HA2 0.634 4.594 3.960 -0.000 0.000 0.258 224 G HA3 0.634 4.594 3.960 -0.000 0.000 0.258 224 G C -2.686 172.245 174.900 0.052 0.000 1.356 224 G CA -1.770 43.355 45.100 0.041 0.000 1.052 224 G HN 0.208 nan 8.290 nan 0.000 0.550 225 P HA 0.197 nan 4.420 nan 0.000 0.269 225 P C -0.165 177.164 177.300 0.048 0.000 1.211 225 P CA -0.145 62.972 63.100 0.030 0.000 0.781 225 P CB 0.745 32.456 31.700 0.018 0.000 0.877 226 V N -1.133 118.804 119.914 0.038 0.000 2.294 226 V HA 0.554 4.674 4.120 -0.000 0.000 0.272 226 V C 1.132 177.243 176.094 0.028 0.000 1.027 226 V CA -0.143 62.188 62.300 0.052 0.000 0.823 226 V CB 0.213 32.055 31.823 0.031 0.000 1.030 226 V HN 0.631 nan 8.190 nan 0.000 0.457 227 A N 4.505 127.345 122.820 0.033 0.000 1.972 227 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 227 A C 1.253 178.847 177.584 0.017 0.000 1.169 227 A CA 1.319 53.368 52.037 0.021 0.000 0.635 227 A CB -0.103 18.910 19.000 0.021 0.000 0.810 227 A HN 0.818 nan 8.150 nan 0.000 0.446 228 K N -2.822 117.592 120.400 0.024 0.000 2.261 228 K HA 0.714 5.034 4.320 -0.000 0.000 0.242 228 K C -1.153 175.455 176.600 0.015 0.000 1.083 228 K CA -0.346 55.952 56.287 0.018 0.000 0.880 228 K CB 2.016 34.530 32.500 0.024 0.000 1.353 228 K HN 0.108 nan 8.250 nan 0.000 0.486 229 A N 2.077 124.902 122.820 0.009 0.000 2.651 229 A HA 0.277 4.597 4.320 -0.000 0.000 0.290 229 A C -1.426 176.162 177.584 0.007 0.000 1.185 229 A CA -0.629 51.406 52.037 -0.003 0.000 0.746 229 A CB 0.424 19.413 19.000 -0.019 0.000 1.213 229 A HN 0.607 nan 8.150 nan 0.000 0.429 230 Q N 1.116 120.930 119.800 0.023 0.000 2.389 230 Q HA 0.442 4.782 4.340 -0.000 0.000 0.277 230 Q C -1.604 174.427 176.000 0.053 0.000 1.082 230 Q CA -1.016 54.808 55.803 0.035 0.000 0.810 230 Q CB 1.845 30.610 28.738 0.045 0.000 1.374 230 Q HN 0.381 nan 8.270 nan 0.000 0.422 231 D N 2.696 123.132 120.400 0.060 0.000 2.429 231 D HA 0.144 4.784 4.640 -0.000 0.000 0.253 231 D C 0.064 176.462 176.300 0.164 0.000 1.294 231 D CA 0.393 54.449 54.000 0.094 0.000 1.063 231 D CB 0.289 41.150 40.800 0.102 0.000 1.096 231 D HN 0.444 nan 8.370 nan 0.000 0.516 232 V N -0.743 119.277 119.914 0.176 0.000 2.919 232 V HA 1.005 5.125 4.120 -0.000 0.000 0.316 232 V C 0.320 176.565 176.094 0.253 0.000 1.077 232 V CA -0.939 61.514 62.300 0.254 0.000 0.977 232 V CB 2.300 34.273 31.823 0.250 0.000 1.039 232 V HN 0.360 nan 8.190 nan 0.000 0.441 233 G N 0.471 109.397 108.800 0.210 0.000 2.759 233 G HA2 0.742 4.702 3.960 -0.000 0.000 0.297 233 G HA3 0.742 4.702 3.960 -0.000 0.000 0.297 233 G C -0.871 174.018 174.900 -0.019 0.000 1.434 233 G CA -0.237 44.834 45.100 -0.048 0.000 0.980 233 G HN 1.564 nan 8.290 nan 0.000 0.531 234 A N 2.014 124.817 122.820 -0.029 0.000 2.937 234 A HA 0.676 4.996 4.320 -0.000 0.000 0.338 234 A C 0.155 177.691 177.584 -0.079 0.000 1.273 234 A CA -0.391 51.609 52.037 -0.061 0.000 0.937 234 A CB 0.148 19.060 19.000 -0.148 0.000 1.133 234 A HN 0.805 nan 8.150 nan 0.000 0.491 235 V N 1.164 121.018 119.914 -0.100 0.000 3.262 235 V HA 0.534 4.654 4.120 -0.000 0.000 0.313 235 V C 1.059 177.098 176.094 -0.091 0.000 1.070 235 V CA 0.278 62.491 62.300 -0.146 0.000 1.049 235 V CB 1.526 33.228 31.823 -0.202 0.000 1.157 235 V HN 0.964 nan 8.190 nan 0.000 0.454 236 E N -0.002 120.128 120.200 -0.116 0.000 2.597 236 E HA 0.502 4.852 4.350 -0.000 0.000 0.150 236 E C -0.490 176.058 176.600 -0.087 0.000 0.871 236 E CA 0.326 56.679 56.400 -0.079 0.000 1.364 236 E CB 0.485 30.166 29.700 -0.032 0.000 1.061 236 E HN 0.938 nan 8.360 nan 0.000 0.514 237 A N 0.764 123.501 122.820 -0.140 0.000 2.590 237 A HA 0.435 4.755 4.320 -0.000 0.000 0.296 237 A C -1.330 176.155 177.584 -0.165 0.000 1.050 237 A CA -0.758 51.218 52.037 -0.102 0.000 0.697 237 A CB 0.663 19.647 19.000 -0.026 0.000 1.277 237 A HN 0.298 nan 8.150 nan 0.000 0.411 238 H N -0.248 118.765 119.070 -0.095 0.000 2.603 238 H HA 0.604 5.160 4.556 -0.000 0.000 0.370 238 H C -0.469 174.807 175.328 -0.087 0.000 1.225 238 H CA 0.886 56.868 56.048 -0.109 0.000 1.410 238 H CB 1.709 31.421 29.762 -0.083 0.000 1.495 238 H HN 1.011 nan 8.280 nan 0.000 0.602 239 V N 1.793 121.734 119.914 0.045 0.000 2.901 239 V HA 0.098 4.218 4.120 -0.000 0.000 0.257 239 V C -1.649 174.463 176.094 0.030 0.000 1.709 239 V CA -0.684 61.639 62.300 0.038 0.000 0.926 239 V CB 1.839 33.688 31.823 0.043 0.000 1.291 239 V HN 0.443 nan 8.190 nan 0.000 0.460 240 V N 5.666 125.610 119.914 0.050 0.000 2.409 240 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 240 V C -0.018 176.123 176.094 0.077 0.000 1.020 240 V CA -0.417 61.911 62.300 0.047 0.000 0.848 240 V CB 1.399 33.241 31.823 0.032 0.000 0.990 240 V HN 1.018 nan 8.190 nan 0.000 0.430 241 C N 3.014 122.372 119.300 0.096 0.000 2.382 241 C HA 0.649 5.109 4.460 -0.000 0.000 0.327 241 C C 0.683 175.734 174.990 0.102 0.000 1.250 241 C CA -0.650 58.434 59.018 0.109 0.000 1.707 241 C CB 1.264 29.085 27.740 0.135 0.000 2.272 241 C HN 0.803 nan 8.230 nan 0.000 0.506 242 S N 1.765 117.530 115.700 0.108 0.000 2.420 242 S HA 0.620 5.090 4.470 -0.000 0.000 0.313 242 S C -0.201 174.497 174.600 0.162 0.000 1.079 242 S CA -0.352 57.926 58.200 0.131 0.000 1.104 242 S CB 0.731 64.000 63.200 0.115 0.000 0.969 242 S HN 0.548 nan 8.310 nan 0.000 0.471 243 V N 1.961 121.976 119.914 0.168 0.000 3.046 243 V HA 0.775 4.895 4.120 -0.000 0.000 0.316 243 V C 0.048 176.200 176.094 0.098 0.000 1.104 243 V CA -1.158 61.227 62.300 0.141 0.000 1.006 243 V CB 2.075 33.958 31.823 0.099 0.000 1.058 243 V HN 0.858 nan 8.190 nan 0.000 0.440 244 A N 1.410 124.185 122.820 -0.075 0.000 2.362 244 A HA 0.668 4.988 4.320 -0.000 0.000 0.276 244 A C 1.265 178.781 177.584 -0.113 0.000 1.153 244 A CA 0.340 52.170 52.037 -0.345 0.000 0.813 244 A CB 0.750 19.395 19.000 -0.591 0.000 1.081 244 A HN 1.384 nan 8.150 nan 0.000 0.507 245 A N 2.532 125.312 122.820 -0.067 0.000 1.917 245 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 245 A C 1.669 179.230 177.584 -0.038 0.000 1.182 245 A CA 2.258 54.285 52.037 -0.016 0.000 0.633 245 A CB -0.633 18.332 19.000 -0.059 0.000 0.819 245 A HN 0.916 nan 8.150 nan 0.000 0.448 246 D N -0.411 119.946 120.400 -0.071 0.000 2.178 246 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 246 D C 1.776 178.055 176.300 -0.035 0.000 0.980 246 D CA 1.644 55.615 54.000 -0.050 0.000 0.842 246 D CB -0.817 39.952 40.800 -0.051 0.000 0.948 246 D HN 0.325 nan 8.370 nan 0.000 0.472 247 S N -0.149 115.522 115.700 -0.049 0.000 2.371 247 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 247 S C 1.701 176.280 174.600 -0.036 0.000 1.029 247 S CA 0.487 58.665 58.200 -0.037 0.000 0.978 247 S CB -0.363 62.821 63.200 -0.028 0.000 0.833 247 S HN 0.244 nan 8.310 nan 0.000 0.466 248 L N 2.301 123.516 121.223 -0.014 0.000 2.012 248 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 248 L C 2.333 179.201 176.870 -0.004 0.000 1.073 248 L CA 2.001 56.846 54.840 0.009 0.000 0.748 248 L CB -1.136 40.970 42.059 0.079 0.000 0.891 248 L HN 0.243 nan 8.230 nan 0.000 0.431 249 A N -0.572 122.248 122.820 0.000 0.000 1.902 249 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 249 A C 2.434 180.006 177.584 -0.020 0.000 1.181 249 A CA 1.920 53.955 52.037 -0.003 0.000 0.623 249 A CB -1.149 17.849 19.000 -0.005 0.000 0.818 249 A HN 0.600 nan 8.150 nan 0.000 0.443 250 A N -0.285 122.512 122.820 -0.037 0.000 1.897 250 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 250 A C 2.500 179.980 177.584 -0.175 0.000 1.181 250 A CA 1.847 53.826 52.037 -0.098 0.000 0.620 250 A CB -0.978 17.956 19.000 -0.111 0.000 0.821 250 A HN 1.013 nan 8.150 nan 0.000 0.443 251 A N -0.163 122.579 122.820 -0.131 0.000 1.902 251 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 251 A C 2.168 179.700 177.584 -0.088 0.000 1.181 251 A CA 1.526 53.489 52.037 -0.123 0.000 0.623 251 A CB -0.608 18.332 19.000 -0.100 0.000 0.818 251 A HN 0.464 nan 8.150 nan 0.000 0.443 252 L N -0.868 120.318 121.223 -0.061 0.000 2.093 252 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 252 L C 2.932 179.792 176.870 -0.017 0.000 1.085 252 L CA 1.389 56.203 54.840 -0.042 0.000 0.755 252 L CB -0.408 41.630 42.059 -0.035 0.000 0.904 252 L HN 0.516 nan 8.230 nan 0.000 0.435 253 S N 0.256 115.949 115.700 -0.012 0.000 2.348 253 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 253 S C 2.011 176.680 174.600 0.115 0.000 1.033 253 S CA 1.216 59.439 58.200 0.037 0.000 1.010 253 S CB -0.214 62.995 63.200 0.015 0.000 0.891 253 S HN 0.296 nan 8.310 nan 0.000 0.442 254 L N 0.708 121.930 121.223 -0.001 0.000 2.083 254 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 254 L C 2.452 179.393 176.870 0.119 0.000 1.083 254 L CA 1.012 55.873 54.840 0.036 0.000 0.752 254 L CB -0.602 41.367 42.059 -0.150 0.000 0.899 254 L HN 0.464 nan 8.230 nan 0.000 0.433 255 C N -0.739 118.575 119.300 0.023 0.000 2.576 255 C HA 0.054 4.514 4.460 -0.000 0.000 0.267 255 C C 1.513 176.479 174.990 -0.040 0.000 1.364 255 C CA -0.388 58.621 59.018 -0.014 0.000 1.723 255 C CB -1.133 26.575 27.740 -0.054 0.000 1.778 255 C HN 0.260 nan 8.230 nan 0.000 0.572 256 R N 1.827 122.313 120.500 -0.023 0.000 2.575 256 R HA 0.427 4.767 4.340 -0.000 0.000 0.281 256 R C -0.790 175.384 176.300 -0.210 0.000 1.272 256 R CA -0.494 55.559 56.100 -0.079 0.000 1.417 256 R CB -1.060 29.215 30.300 -0.042 0.000 1.121 256 R HN 0.398 nan 8.270 nan 0.000 0.583 257 I N 5.128 125.514 120.570 -0.307 0.000 2.379 257 I HA 0.252 4.422 4.170 -0.000 0.000 0.290 257 I C -1.741 174.183 176.117 -0.323 0.000 1.063 257 I CA -2.232 58.721 61.300 -0.578 0.000 1.351 257 I CB 1.114 38.912 38.000 -0.337 0.000 1.410 257 I HN 0.277 nan 8.210 nan 0.000 0.505 258 P HA -0.156 nan 4.420 nan 0.000 0.257 258 P C 0.424 177.666 177.300 -0.096 0.000 1.153 258 P CA 0.666 63.682 63.100 -0.140 0.000 0.762 258 P CB 0.437 32.080 31.700 -0.094 0.000 0.743 259 A N 2.043 124.823 122.820 -0.068 0.000 2.826 259 A HA -0.215 4.105 4.320 -0.000 0.000 0.274 259 A C 0.944 178.499 177.584 -0.048 0.000 1.443 259 A CA 1.567 53.576 52.037 -0.046 0.000 0.833 259 A CB -2.174 16.808 19.000 -0.030 0.000 1.023 259 A HN 0.376 nan 8.150 nan 0.000 0.600 260 V N -1.686 118.187 119.914 -0.068 0.000 3.261 260 V HA 0.294 4.414 4.120 -0.000 0.000 0.212 260 V C 0.951 177.006 176.094 -0.065 0.000 1.381 260 V CA 1.308 63.572 62.300 -0.061 0.000 1.322 260 V CB 0.783 32.566 31.823 -0.067 0.000 1.188 260 V HN 1.449 nan 8.190 nan 0.000 0.520 261 S N -0.871 114.776 115.700 -0.088 0.000 2.667 261 S HA 0.858 5.328 4.470 -0.000 0.000 0.292 261 S C -1.237 173.311 174.600 -0.088 0.000 1.126 261 S CA -0.595 57.555 58.200 -0.083 0.000 0.881 261 S CB 2.597 65.747 63.200 -0.084 0.000 1.132 261 S HN 0.028 nan 8.310 nan 0.000 0.492 262 V N 1.882 121.742 119.914 -0.090 0.000 2.841 262 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 262 V C -2.719 173.305 176.094 -0.116 0.000 1.090 262 V CA -2.172 60.071 62.300 -0.096 0.000 0.930 262 V CB 2.392 34.158 31.823 -0.095 0.000 1.014 262 V HN 0.822 nan 8.190 nan 0.000 0.425 263 P HA 0.427 nan 4.420 nan 0.000 0.275 263 P C -1.043 176.152 177.300 -0.174 0.000 1.227 263 P CA 0.044 63.071 63.100 -0.121 0.000 0.781 263 P CB 0.556 32.201 31.700 -0.092 0.000 0.906 264 I N 2.953 123.405 120.570 -0.197 0.000 2.499 264 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 264 I C -0.420 175.575 176.117 -0.204 0.000 1.048 264 I CA -0.757 60.381 61.300 -0.270 0.000 1.062 264 I CB 1.625 39.403 38.000 -0.369 0.000 1.238 264 I HN 0.045 nan 8.210 nan 0.000 0.426 265 L N 6.632 127.746 121.223 -0.182 0.000 2.264 265 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 265 L C -0.040 176.661 176.870 -0.282 0.000 1.044 265 L CA -0.526 54.161 54.840 -0.254 0.000 0.807 265 L CB 0.727 42.642 42.059 -0.241 0.000 1.192 265 L HN 0.475 nan 8.230 nan 0.000 0.425 266 R N 3.450 123.739 120.500 -0.351 0.000 2.295 266 R HA 0.515 4.855 4.340 -0.000 0.000 0.324 266 R C -1.275 174.738 176.300 -0.479 0.000 0.968 266 R CA -0.529 55.377 56.100 -0.323 0.000 0.837 266 R CB 1.300 31.443 30.300 -0.262 0.000 1.133 266 R HN 0.282 nan 8.270 nan 0.000 0.450 267 F N 2.497 122.249 119.950 -0.330 0.000 2.421 267 F HA 0.386 4.913 4.527 -0.000 0.000 0.337 267 F C -0.112 175.455 175.800 -0.389 0.000 1.105 267 F CA -0.698 57.170 58.000 -0.220 0.000 1.049 267 F CB 0.836 39.750 39.000 -0.145 0.000 1.139 267 F HN 0.322 nan 8.300 nan 0.000 0.479 268 Y N 0.735 121.103 120.300 0.113 0.000 2.468 268 Y HA 0.421 4.971 4.550 -0.000 0.000 0.342 268 Y C 1.284 177.237 175.900 0.088 0.000 1.021 268 Y CA -1.268 56.880 58.100 0.079 0.000 1.079 268 Y CB 1.339 39.817 38.460 0.031 0.000 1.226 268 Y HN 0.494 nan 8.280 nan 0.000 0.460 269 R N 0.950 121.577 120.500 0.213 0.000 2.153 269 R HA -0.212 4.128 4.340 -0.000 0.000 0.252 269 R C 1.636 178.015 176.300 0.133 0.000 1.158 269 R CA 2.265 58.451 56.100 0.144 0.000 0.975 269 R CB -0.604 29.770 30.300 0.124 0.000 0.871 269 R HN 0.726 nan 8.270 nan 0.000 0.450 270 S N -1.342 114.448 115.700 0.150 0.000 2.603 270 S HA 0.130 4.600 4.470 -0.000 0.000 0.229 270 S C 1.208 175.874 174.600 0.109 0.000 0.972 270 S CA 0.370 58.636 58.200 0.110 0.000 0.935 270 S CB -0.248 63.005 63.200 0.088 0.000 0.769 270 S HN 0.676 nan 8.310 nan 0.000 0.536 271 G N 0.882 109.763 108.800 0.136 0.000 2.160 271 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 271 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 271 G C -0.200 174.772 174.900 0.119 0.000 1.022 271 G CA 0.298 45.475 45.100 0.129 0.000 0.741 271 G HN 0.730 nan 8.290 nan 0.000 0.508 272 I N 0.142 120.790 120.570 0.129 0.000 2.493 272 I HA 0.739 4.909 4.170 -0.000 0.000 0.298 272 I C -0.001 176.170 176.117 0.090 0.000 0.998 272 I CA -1.645 59.691 61.300 0.059 0.000 1.137 272 I CB 1.201 39.191 38.000 -0.017 0.000 1.310 272 I HN 0.049 nan 8.210 nan 0.000 0.445 273 I N 6.880 127.427 120.570 -0.039 0.000 2.474 273 I HA 0.567 4.737 4.170 -0.000 0.000 0.294 273 I C -0.271 175.762 176.117 -0.139 0.000 1.005 273 I CA -0.623 60.598 61.300 -0.132 0.000 1.113 273 I CB 1.949 39.776 38.000 -0.290 0.000 1.289 273 I HN 0.615 nan 8.210 nan 0.000 0.436 274 A N 6.171 128.946 122.820 -0.075 0.000 2.319 274 A HA 0.699 5.018 4.320 -0.000 0.000 0.310 274 A C -0.757 176.748 177.584 -0.132 0.000 1.152 274 A CA -0.503 51.488 52.037 -0.078 0.000 0.783 274 A CB 1.109 20.152 19.000 0.072 0.000 1.184 274 A HN 0.424 nan 8.150 nan 0.000 0.474 275 V N 3.282 123.109 119.914 -0.144 0.000 2.465 275 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 275 V C 0.130 176.158 176.094 -0.111 0.000 1.045 275 V CA -0.252 61.964 62.300 -0.140 0.000 0.938 275 V CB 1.193 32.941 31.823 -0.125 0.000 0.986 275 V HN 0.650 nan 8.190 nan 0.000 0.467 276 V N 3.371 123.216 119.914 -0.115 0.000 2.864 276 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 276 V C 0.263 176.296 176.094 -0.101 0.000 1.073 276 V CA -0.694 61.548 62.300 -0.097 0.000 0.956 276 V CB 2.225 33.993 31.823 -0.092 0.000 1.023 276 V HN 0.953 nan 8.190 nan 0.000 0.435 277 A N 2.461 125.231 122.820 -0.084 0.000 2.366 277 A HA 0.681 5.001 4.320 -0.000 0.000 0.322 277 A C 0.463 177.995 177.584 -0.087 0.000 1.397 277 A CA 0.004 51.992 52.037 -0.082 0.000 0.984 277 A CB 0.036 19.000 19.000 -0.060 0.000 1.149 277 A HN 1.081 nan 8.150 nan 0.000 0.540 278 G N 2.200 110.935 108.800 -0.108 0.000 2.364 278 G HA2 0.482 4.442 3.960 -0.000 0.000 0.267 278 G HA3 0.482 4.442 3.960 -0.000 0.000 0.267 278 G C -0.100 174.757 174.900 -0.071 0.000 1.233 278 G CA -0.459 44.583 45.100 -0.098 0.000 0.885 278 G HN 0.711 nan 8.290 nan 0.000 0.490 279 L N 2.613 123.807 121.223 -0.048 0.000 2.331 279 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 279 L C 0.577 177.432 176.870 -0.026 0.000 1.106 279 L CA -0.533 54.283 54.840 -0.039 0.000 0.824 279 L CB 0.979 43.019 42.059 -0.033 0.000 1.142 279 L HN 0.268 nan 8.230 nan 0.000 0.443 280 L N 2.558 123.764 121.223 -0.029 0.000 2.439 280 L HA 0.112 4.452 4.340 -0.000 0.000 0.269 280 L C 1.530 178.395 176.870 -0.009 0.000 1.179 280 L CA -0.211 54.617 54.840 -0.018 0.000 0.828 280 L CB 0.868 42.913 42.059 -0.023 0.000 1.106 280 L HN 0.666 nan 8.230 nan 0.000 0.467 281 T N -0.679 113.875 114.554 -0.001 0.000 2.929 281 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 281 T C 1.871 176.571 174.700 0.001 0.000 1.085 281 T CA 1.342 63.444 62.100 0.003 0.000 1.125 281 T CB -0.023 68.850 68.868 0.008 0.000 0.874 281 T HN 0.678 nan 8.240 nan 0.000 0.494 282 S N 1.827 117.525 115.700 -0.003 0.000 2.351 282 S HA 0.053 4.523 4.470 -0.000 0.000 0.220 282 S C 1.517 176.115 174.600 -0.003 0.000 1.035 282 S CA 0.730 58.928 58.200 -0.004 0.000 1.031 282 S CB -0.528 62.667 63.200 -0.008 0.000 0.928 282 S HN 0.737 nan 8.310 nan 0.000 0.433 283 A N 1.642 124.457 122.820 -0.008 0.000 2.507 283 A HA 0.514 4.834 4.320 -0.000 0.000 0.235 283 A C 1.249 178.832 177.584 -0.001 0.000 1.070 283 A CA 0.156 52.190 52.037 -0.006 0.000 0.768 283 A CB -0.427 18.565 19.000 -0.014 0.000 1.011 283 A HN 0.398 nan 8.150 nan 0.000 0.502 284 G N -0.352 108.451 108.800 0.004 0.000 2.820 284 G HA2 0.246 4.206 3.960 -0.000 0.000 0.158 284 G HA3 0.246 4.206 3.960 -0.000 0.000 0.158 284 G C -0.162 174.741 174.900 0.005 0.000 1.715 284 G CA 0.651 45.755 45.100 0.007 0.000 1.057 284 G HN 0.708 nan 8.290 nan 0.000 0.525 285 D N 0.387 120.792 120.400 0.009 0.000 2.772 285 D HA 0.263 4.902 4.640 -0.000 0.000 0.273 285 D C 0.358 176.662 176.300 0.007 0.000 1.233 285 D CA -0.341 53.663 54.000 0.008 0.000 0.984 285 D CB -0.622 40.185 40.800 0.013 0.000 1.000 285 D HN 0.107 nan 8.370 nan 0.000 0.514 286 L N 2.126 123.348 121.223 -0.002 0.000 2.455 286 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 286 L C -1.562 175.295 176.870 -0.021 0.000 1.174 286 L CA -1.432 53.403 54.840 -0.008 0.000 0.869 286 L CB 0.462 42.509 42.059 -0.021 0.000 1.130 286 L HN 0.112 nan 8.230 nan 0.000 0.474 287 P HA 0.174 nan 4.420 nan 0.000 0.218 287 P C -0.806 176.450 177.300 -0.074 0.000 1.793 287 P CA -0.108 62.984 63.100 -0.014 0.000 0.941 287 P CB 0.082 31.800 31.700 0.031 0.000 1.919 288 L N 0.585 121.736 121.223 -0.120 0.000 2.356 288 L HA 0.536 4.876 4.340 -0.000 0.000 0.277 288 L C -0.838 175.917 176.870 -0.192 0.000 0.996 288 L CA -0.117 54.580 54.840 -0.238 0.000 0.822 288 L CB 1.617 43.487 42.059 -0.314 0.000 1.256 288 L HN -0.189 nan 8.230 nan 0.000 0.413 289 D N 5.449 125.724 120.400 -0.208 0.000 2.483 289 D HA 0.233 4.873 4.640 -0.000 0.000 0.281 289 D C -0.849 175.363 176.300 -0.146 0.000 1.174 289 D CA -0.187 53.733 54.000 -0.133 0.000 0.938 289 D CB 1.332 42.084 40.800 -0.080 0.000 1.002 289 D HN 0.327 nan 8.370 nan 0.000 0.501 290 L N 2.097 123.233 121.223 -0.144 0.000 2.326 290 L HA 0.489 4.829 4.340 -0.000 0.000 0.278 290 L C -0.186 176.655 176.870 -0.048 0.000 1.092 290 L CA -0.024 54.771 54.840 -0.076 0.000 0.810 290 L CB 1.043 43.093 42.059 -0.016 0.000 1.153 290 L HN 0.205 nan 8.230 nan 0.000 0.439 291 S N 3.107 118.788 115.700 -0.032 0.000 2.570 291 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 291 S C -1.336 173.229 174.600 -0.059 0.000 1.149 291 S CA -0.855 57.313 58.200 -0.052 0.000 0.837 291 S CB 1.610 64.778 63.200 -0.055 0.000 1.124 291 S HN 0.467 nan 8.310 nan 0.000 0.465 292 V N 1.910 121.771 119.914 -0.088 0.000 2.524 292 V HA 0.428 4.548 4.120 -0.000 0.000 0.297 292 V C -0.748 175.253 176.094 -0.154 0.000 1.035 292 V CA -0.558 61.680 62.300 -0.104 0.000 0.867 292 V CB 1.404 33.160 31.823 -0.111 0.000 1.004 292 V HN 0.914 nan 8.190 nan 0.000 0.426 293 I N 5.608 126.050 120.570 -0.214 0.000 2.371 293 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 293 I C -0.305 175.510 176.117 -0.503 0.000 1.028 293 I CA -0.230 60.822 61.300 -0.414 0.000 1.345 293 I CB 1.043 38.661 38.000 -0.637 0.000 1.407 293 I HN 0.387 nan 8.210 nan 0.000 0.501 294 L N 7.522 128.505 121.223 -0.400 0.000 2.272 294 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 294 L C -0.265 176.448 176.870 -0.262 0.000 1.045 294 L CA -0.413 54.287 54.840 -0.233 0.000 0.842 294 L CB -0.059 41.931 42.059 -0.115 0.000 1.224 294 L HN 0.407 nan 8.230 nan 0.000 0.430 295 F N 1.048 121.000 119.950 0.004 0.000 2.390 295 F HA 0.105 4.632 4.527 -0.000 0.000 0.307 295 F C 1.312 177.147 175.800 0.059 0.000 1.227 295 F CA -0.280 57.733 58.000 0.021 0.000 1.179 295 F CB 0.256 39.268 39.000 0.020 0.000 1.280 295 F HN 0.475 nan 8.300 nan 0.000 0.548 296 N N -0.095 118.770 118.700 0.274 0.000 2.458 296 N HA -0.009 4.731 4.740 -0.000 0.000 0.258 296 N C -1.363 174.287 175.510 0.233 0.000 1.219 296 N CA -0.115 53.052 53.050 0.195 0.000 0.902 296 N CB 0.233 38.803 38.487 0.139 0.000 1.076 296 N HN 0.610 nan 8.380 nan 0.000 0.455 297 H N 1.560 120.685 119.070 0.092 0.000 2.759 297 H HA 0.531 5.087 4.556 -0.000 0.000 0.354 297 H C -1.280 174.083 175.328 0.059 0.000 1.074 297 H CA -0.529 55.563 56.048 0.074 0.000 1.226 297 H CB 1.487 31.296 29.762 0.079 0.000 1.648 297 H HN 0.619 nan 8.280 nan 0.000 0.529 298 A N 3.340 125.914 122.820 -0.411 0.000 2.295 298 A HA 0.615 4.935 4.320 -0.000 0.000 0.318 298 A C -0.173 177.233 177.584 -0.295 0.000 1.134 298 A CA -0.508 51.379 52.037 -0.250 0.000 0.827 298 A CB 0.795 19.699 19.000 -0.161 0.000 1.136 298 A HN 0.732 nan 8.150 nan 0.000 0.493 299 S N 0.000 115.641 115.700 -0.098 0.000 2.498 299 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 299 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 299 S CB 0.000 63.209 63.200 0.016 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517