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 3lgx_1_D DATA FIRST_RESID -3 DATA SEQUENCE SLKDMIDSIE QFAQTQADFP VYDCLGERRT YGQLKRDSDS IAAFIDSLAL DATA SEQUENCE LAKSPVLVFG AQTYDMLATF VALTKSGHAY IPVDVHSAPE RILAIIEIAK DATA SEQUENCE PSLIIAIEEF PLTIEGISLV SLSEIESAKL AEMPYERTHS VKGDDNYYII DATA SEQUENCE FTSXXTGQPK GVQISHDNLL SFTNWMIEDA AFDVPKQPQM LAQPPYSFDL DATA SEQUENCE SVMYWAPTLA LGGTLFALPK ELVADFKQLF TTIAQLPVGI WTSTPSFADM DATA SEQUENCE AMLSDDFCQA KMPALTHFYF DGEELTVSTA RKLFERFPSA KIINAYGPTE DATA SEQUENCE ATVALSAIEI TREMVDNYTR LPIGYPKPDS PTYIIDEDGK ELSSGEQGEI DATA SEQUENCE IVTGPAVSKG YLNNPEKTAE AFFTFKGQPA YHTGDIGSLT EDNILLYGGR DATA SEQUENCE LDFQIKYAGY RIELEDVSQQ LNQSPMVASA VAVPRYNKEH KVQNLLAYIV DATA SEQUENCE VKDGVKERFD RELELTKAIK ASVKDHMMSY MMPSKFLYRD SLPLTPNGKI DATA SEQUENCE DIKTLINEVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -3 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 -3 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -2 L N 2.114 123.340 121.223 0.006 0.000 2.499 -2 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 -2 L C 1.223 178.100 176.870 0.012 0.000 1.195 -2 L CA 0.810 55.662 54.840 0.020 0.000 0.882 -2 L CB 0.187 42.266 42.059 0.034 0.000 1.133 -2 L HN 0.804 nan 8.230 nan 0.000 0.483 -1 K N 1.473 121.880 120.400 0.012 0.000 2.474 -1 K HA 0.287 4.607 4.320 -0.000 0.000 0.204 -1 K C -0.365 176.205 176.600 -0.050 0.000 1.220 -1 K CA 0.191 56.466 56.287 -0.020 0.000 0.966 -1 K CB 0.837 33.324 32.500 -0.021 0.000 1.049 -1 K HN 0.642 nan 8.250 nan 0.000 0.554 0 D N 0.048 120.473 120.400 0.041 0.000 2.726 0 D HA 0.035 4.675 4.640 -0.000 0.000 0.203 0 D C 0.185 176.701 176.300 0.360 0.000 1.297 0 D CA -0.061 54.021 54.000 0.136 0.000 0.863 0 D CB 1.247 42.101 40.800 0.090 0.000 1.669 0 D HN -0.223 nan 8.370 nan 0.000 0.561 1 M N 4.098 124.099 119.600 0.667 0.000 2.117 1 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 1 M C 1.522 178.051 176.300 0.383 0.000 1.065 1 M CA 1.568 57.142 55.300 0.457 0.000 1.114 1 M CB -0.053 32.815 32.600 0.447 0.000 1.361 1 M HN 0.549 nan 8.290 nan 0.000 0.408 2 I N 0.092 120.885 120.570 0.371 0.000 2.226 2 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 2 I C 1.823 178.062 176.117 0.203 0.000 1.100 2 I CA 1.352 62.809 61.300 0.261 0.000 1.374 2 I CB -2.009 36.115 38.000 0.208 0.000 1.057 2 I HN 0.249 nan 8.210 nan 0.000 0.413 3 D N 0.946 121.454 120.400 0.181 0.000 2.104 3 D HA -0.141 4.498 4.640 -0.000 0.000 0.194 3 D C 2.442 178.775 176.300 0.056 0.000 0.994 3 D CA 1.448 55.507 54.000 0.099 0.000 0.830 3 D CB -0.188 40.654 40.800 0.069 0.000 0.959 3 D HN 0.142 nan 8.370 nan 0.000 0.452 4 S N 0.107 115.861 115.700 0.089 0.000 2.370 4 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 4 S C 2.109 176.747 174.600 0.063 0.000 1.033 4 S CA 1.149 59.358 58.200 0.015 0.000 1.011 4 S CB -0.278 63.023 63.200 0.168 0.000 0.852 4 S HN 0.504 nan 8.310 nan 0.000 0.457 5 I N -0.261 120.478 120.570 0.281 0.000 2.876 5 I HA 0.134 4.303 4.170 -0.000 0.000 0.264 5 I C 2.016 178.327 176.117 0.322 0.000 1.204 5 I CA 1.054 62.627 61.300 0.455 0.000 1.485 5 I CB -0.166 38.112 38.000 0.463 0.000 1.103 5 I HN 0.038 nan 8.210 nan 0.000 0.446 6 E N 1.252 121.561 120.200 0.183 0.000 2.051 6 E HA -0.262 4.088 4.350 -0.000 0.000 0.192 6 E C 2.308 178.955 176.600 0.079 0.000 0.991 6 E CA 1.545 58.024 56.400 0.131 0.000 0.799 6 E CB -0.201 29.556 29.700 0.096 0.000 0.748 6 E HN 0.597 nan 8.360 nan 0.000 0.449 7 Q N -0.851 118.930 119.800 -0.032 0.000 2.050 7 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 7 Q C 1.821 177.750 176.000 -0.120 0.000 0.980 7 Q CA 1.538 57.256 55.803 -0.141 0.000 0.840 7 Q CB -0.190 28.372 28.738 -0.293 0.000 0.898 7 Q HN 0.338 nan 8.270 nan 0.000 0.424 8 F N 0.144 120.098 119.950 0.007 0.000 2.307 8 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 8 F C 2.234 178.053 175.800 0.032 0.000 1.076 8 F CA 0.966 58.911 58.000 -0.092 0.000 1.383 8 F CB -0.680 38.108 39.000 -0.352 0.000 1.055 8 F HN 0.135 nan 8.300 nan 0.000 0.526 9 A N -0.771 122.218 122.820 0.282 0.000 1.968 9 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 9 A C 2.263 179.939 177.584 0.153 0.000 1.169 9 A CA 0.956 53.141 52.037 0.246 0.000 0.638 9 A CB -0.316 18.813 19.000 0.216 0.000 0.812 9 A HN 0.235 nan 8.150 nan 0.000 0.446 10 Q N -0.480 119.382 119.800 0.103 0.000 2.020 10 Q HA -0.078 4.262 4.340 -0.000 0.000 0.198 10 Q C 2.005 178.043 176.000 0.064 0.000 0.974 10 Q CA 2.151 57.993 55.803 0.065 0.000 0.829 10 Q CB -0.848 27.907 28.738 0.028 0.000 0.894 10 Q HN 0.621 nan 8.270 nan 0.000 0.433 11 T N 1.132 115.721 114.554 0.059 0.000 3.067 11 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 11 T C 0.798 175.540 174.700 0.070 0.000 1.105 11 T CA 0.716 62.845 62.100 0.049 0.000 1.104 11 T CB 0.059 68.940 68.868 0.021 0.000 0.925 11 T HN 0.395 nan 8.240 nan 0.000 0.498 12 Q N -0.323 119.539 119.800 0.103 0.000 2.275 12 Q HA 0.697 5.037 4.340 -0.000 0.000 0.314 12 Q C 1.323 177.443 176.000 0.200 0.000 0.851 12 Q CA -0.191 55.679 55.803 0.112 0.000 1.083 12 Q CB 0.078 28.810 28.738 -0.010 0.000 1.341 12 Q HN 0.138 nan 8.270 nan 0.000 0.402 13 A N 1.331 124.256 122.820 0.174 0.000 1.969 13 A HA -0.282 4.037 4.320 -0.000 0.000 0.223 13 A C 1.339 179.041 177.584 0.197 0.000 1.218 13 A CA 2.339 54.486 52.037 0.182 0.000 0.667 13 A CB -0.349 18.725 19.000 0.123 0.000 0.826 13 A HN 0.530 nan 8.150 nan 0.000 0.472 14 D N -2.498 118.010 120.400 0.179 0.000 2.363 14 D HA 0.205 4.845 4.640 -0.000 0.000 0.214 14 D C -0.117 176.285 176.300 0.170 0.000 1.093 14 D CA -0.289 53.795 54.000 0.139 0.000 0.837 14 D CB -0.174 40.677 40.800 0.085 0.000 0.948 14 D HN 0.389 nan 8.370 nan 0.000 0.507 15 F N 2.791 122.811 119.950 0.117 0.000 2.538 15 F HA 0.196 4.722 4.527 -0.001 0.000 0.371 15 F C -1.960 173.963 175.800 0.205 0.000 1.087 15 F CA -2.229 55.849 58.000 0.131 0.000 1.250 15 F CB 0.737 39.783 39.000 0.077 0.000 1.110 15 F HN -0.227 nan 8.300 nan 0.000 0.570 16 P HA -0.023 nan 4.420 nan 0.000 0.266 16 P C 0.456 177.772 177.300 0.025 0.000 1.215 16 P CA 0.306 63.286 63.100 -0.199 0.000 0.763 16 P CB 1.289 32.766 31.700 -0.373 0.000 0.806 17 V N 3.893 123.766 119.914 -0.068 0.000 2.788 17 V HA 0.032 4.152 4.120 -0.000 0.000 0.251 17 V C -0.112 175.949 176.094 -0.055 0.000 1.068 17 V CA 1.121 63.286 62.300 -0.226 0.000 1.090 17 V CB -0.645 30.727 31.823 -0.751 0.000 0.710 17 V HN 0.513 nan 8.190 nan 0.000 0.467 18 Y N 0.082 120.226 120.300 -0.260 0.000 2.482 18 Y HA 0.547 5.096 4.550 -0.000 0.000 0.334 18 Y C -1.504 174.169 175.900 -0.378 0.000 1.091 18 Y CA -1.490 56.453 58.100 -0.262 0.000 1.027 18 Y CB 1.649 40.056 38.460 -0.088 0.000 1.306 18 Y HN 0.095 nan 8.280 nan 0.000 0.446 19 D N 5.170 124.982 120.400 -0.980 0.000 2.602 19 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 19 D C -1.746 174.147 176.300 -0.679 0.000 1.325 19 D CA -0.074 53.474 54.000 -0.752 0.000 0.952 19 D CB 1.456 41.670 40.800 -0.977 0.000 1.317 19 D HN 0.680 nan 8.370 nan 0.000 0.577 20 C N 6.916 126.003 119.300 -0.355 0.000 2.301 20 C HA 0.459 4.919 4.460 -0.000 0.000 0.313 20 C C 0.751 175.697 174.990 -0.074 0.000 1.121 20 C CA -0.362 58.547 59.018 -0.181 0.000 1.507 20 C CB -1.866 25.871 27.740 -0.004 0.000 1.975 20 C HN 0.818 nan 8.230 nan 0.000 0.425 21 L N 6.010 127.208 121.223 -0.042 0.000 3.760 21 L HA -0.230 4.109 4.340 -0.000 0.000 0.604 21 L C 1.480 178.343 176.870 -0.010 0.000 1.108 21 L CA 1.103 55.942 54.840 -0.001 0.000 0.941 21 L CB -1.150 40.910 42.059 0.001 0.000 1.244 21 L HN 1.258 nan 8.230 nan 0.000 0.789 22 G N 0.388 109.183 108.800 -0.008 0.000 2.435 22 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.245 22 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.245 22 G C 0.330 175.199 174.900 -0.052 0.000 1.073 22 G CA 0.562 45.651 45.100 -0.019 0.000 0.638 22 G HN 0.625 nan 8.290 nan 0.000 0.521 23 E N 1.873 122.040 120.200 -0.055 0.000 2.104 23 E HA 0.361 4.711 4.350 -0.000 0.000 0.278 23 E C 0.448 176.996 176.600 -0.088 0.000 1.127 23 E CA -0.239 56.123 56.400 -0.063 0.000 0.897 23 E CB 0.157 29.834 29.700 -0.039 0.000 1.043 23 E HN 0.519 nan 8.360 nan 0.000 0.410 24 R N 3.332 123.761 120.500 -0.118 0.000 2.732 24 R HA 0.525 4.865 4.340 -0.000 0.000 0.278 24 R C -0.177 175.999 176.300 -0.206 0.000 0.976 24 R CA -0.975 55.032 56.100 -0.155 0.000 0.963 24 R CB 1.472 31.671 30.300 -0.169 0.000 1.150 24 R HN 0.301 nan 8.270 nan 0.000 0.478 25 R N 0.407 120.757 120.500 -0.250 0.000 2.807 25 R HA 0.439 4.779 4.340 -0.000 0.000 0.276 25 R C -0.366 175.799 176.300 -0.224 0.000 0.979 25 R CA -0.663 55.206 56.100 -0.385 0.000 0.928 25 R CB 2.186 31.913 30.300 -0.954 0.000 1.191 25 R HN 0.870 nan 8.270 nan 0.000 0.471 26 T N -2.521 111.941 114.554 -0.153 0.000 2.940 26 T HA 0.333 4.682 4.350 -0.000 0.000 0.288 26 T C 0.918 175.632 174.700 0.024 0.000 1.045 26 T CA -0.529 61.557 62.100 -0.023 0.000 1.018 26 T CB 0.796 69.687 68.868 0.039 0.000 1.151 26 T HN 0.442 nan 8.240 nan 0.000 0.529 27 Y N 1.056 121.429 120.300 0.122 0.000 2.315 27 Y HA 0.036 4.586 4.550 -0.001 0.000 0.288 27 Y C 2.661 178.640 175.900 0.131 0.000 1.154 27 Y CA 2.025 60.219 58.100 0.157 0.000 1.229 27 Y CB -0.690 37.896 38.460 0.210 0.000 0.980 27 Y HN 0.904 nan 8.280 nan 0.000 0.540 28 G N -0.866 108.067 108.800 0.223 0.000 2.394 28 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 28 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 28 G C 1.411 176.369 174.900 0.095 0.000 1.176 28 G CA 0.532 45.722 45.100 0.151 0.000 0.786 28 G HN 0.390 nan 8.290 nan 0.000 0.533 29 Q N -0.379 119.455 119.800 0.058 0.000 2.167 29 Q HA -0.012 4.328 4.340 -0.000 0.000 0.202 29 Q C 2.438 178.483 176.000 0.075 0.000 0.970 29 Q CA 0.885 56.705 55.803 0.029 0.000 0.855 29 Q CB -0.257 28.452 28.738 -0.048 0.000 0.911 29 Q HN 0.418 nan 8.270 nan 0.000 0.438 30 L N 1.505 122.777 121.223 0.081 0.000 2.056 30 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 30 L C 2.289 179.186 176.870 0.045 0.000 1.078 30 L CA 1.840 56.731 54.840 0.084 0.000 0.749 30 L CB -0.378 41.684 42.059 0.004 0.000 0.901 30 L HN 0.023 nan 8.230 nan 0.000 0.433 31 K N -0.636 119.812 120.400 0.079 0.000 2.057 31 K HA -0.229 4.090 4.320 -0.000 0.000 0.207 31 K C 2.434 179.066 176.600 0.054 0.000 1.049 31 K CA 1.503 57.839 56.287 0.081 0.000 0.931 31 K CB -0.121 32.450 32.500 0.119 0.000 0.714 31 K HN 0.284 nan 8.250 nan 0.000 0.440 32 R N 0.433 120.965 120.500 0.053 0.000 2.073 32 R HA -0.120 4.219 4.340 -0.000 0.000 0.234 32 R C 1.722 178.031 176.300 0.015 0.000 1.134 32 R CA 2.034 58.157 56.100 0.039 0.000 0.952 32 R CB -0.058 30.263 30.300 0.035 0.000 0.850 32 R HN 0.246 nan 8.270 nan 0.000 0.433 33 D N -0.472 119.933 120.400 0.008 0.000 2.178 33 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 33 D C 1.874 178.124 176.300 -0.084 0.000 0.974 33 D CA 1.674 55.656 54.000 -0.029 0.000 0.841 33 D CB -0.101 40.701 40.800 0.004 0.000 0.953 33 D HN 0.298 nan 8.370 nan 0.000 0.478 34 S N -0.162 115.484 115.700 -0.090 0.000 2.470 34 S HA -0.038 4.431 4.470 -0.000 0.000 0.225 34 S C 1.473 175.990 174.600 -0.139 0.000 1.006 34 S CA 0.398 58.515 58.200 -0.139 0.000 0.934 34 S CB 0.158 63.274 63.200 -0.141 0.000 0.778 34 S HN 0.098 nan 8.310 nan 0.000 0.517 35 D N 1.716 122.077 120.400 -0.064 0.000 2.103 35 D HA -0.046 4.594 4.640 -0.000 0.000 0.199 35 D C 2.083 178.377 176.300 -0.011 0.000 0.978 35 D CA 1.220 55.208 54.000 -0.021 0.000 0.829 35 D CB -0.285 40.577 40.800 0.104 0.000 0.981 35 D HN 0.453 nan 8.370 nan 0.000 0.464 36 S N 0.734 116.437 115.700 0.005 0.000 2.359 36 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 36 S C 2.245 176.848 174.600 0.005 0.000 1.038 36 S CA 0.928 59.136 58.200 0.014 0.000 1.051 36 S CB -0.350 62.842 63.200 -0.013 0.000 0.944 36 S HN 0.157 nan 8.310 nan 0.000 0.433 37 I N 1.539 122.080 120.570 -0.049 0.000 2.264 37 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 37 I C 2.688 178.798 176.117 -0.013 0.000 1.111 37 I CA 1.125 62.411 61.300 -0.024 0.000 1.382 37 I CB -0.472 37.468 38.000 -0.101 0.000 1.060 37 I HN 0.376 nan 8.210 nan 0.000 0.418 38 A N 0.713 123.428 122.820 -0.175 0.000 1.902 38 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 38 A C 2.573 180.042 177.584 -0.192 0.000 1.181 38 A CA 1.777 53.588 52.037 -0.377 0.000 0.623 38 A CB -0.839 17.586 19.000 -0.958 0.000 0.818 38 A HN 0.422 nan 8.150 nan 0.000 0.443 39 A N -0.904 121.938 122.820 0.036 0.000 1.883 39 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 39 A C 2.022 179.738 177.584 0.220 0.000 1.186 39 A CA 1.770 53.976 52.037 0.282 0.000 0.624 39 A CB -0.837 18.329 19.000 0.276 0.000 0.822 39 A HN 0.682 nan 8.150 nan 0.000 0.444 40 F N 0.674 120.636 119.950 0.021 0.000 2.087 40 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 40 F C 1.959 177.763 175.800 0.007 0.000 1.100 40 F CA 1.821 59.822 58.000 0.002 0.000 1.226 40 F CB -0.448 38.532 39.000 -0.033 0.000 0.983 40 F HN 0.202 nan 8.300 nan 0.000 0.479 41 I N 0.109 120.640 120.570 -0.065 0.000 2.226 41 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 41 I C 2.069 178.138 176.117 -0.080 0.000 1.100 41 I CA 1.565 62.763 61.300 -0.171 0.000 1.374 41 I CB -0.578 37.379 38.000 -0.071 0.000 1.057 41 I HN 0.109 nan 8.210 nan 0.000 0.413 42 D N 0.233 120.670 120.400 0.062 0.000 2.144 42 D HA -0.158 4.481 4.640 -0.000 0.000 0.200 42 D C 2.222 178.539 176.300 0.028 0.000 0.978 42 D CA 1.735 55.809 54.000 0.125 0.000 0.833 42 D CB -0.309 40.636 40.800 0.241 0.000 0.961 42 D HN 0.344 nan 8.370 nan 0.000 0.470 43 S N 0.051 115.744 115.700 -0.012 0.000 2.584 43 S HA -0.049 4.421 4.470 -0.000 0.000 0.240 43 S C 1.650 176.168 174.600 -0.136 0.000 0.975 43 S CA 0.291 58.463 58.200 -0.046 0.000 0.949 43 S CB -0.432 62.768 63.200 0.000 0.000 0.761 43 S HN 0.245 nan 8.310 nan 0.000 0.536 44 L N 0.021 121.134 121.223 -0.184 0.000 2.664 44 L HA 0.438 4.778 4.340 -0.000 0.000 0.233 44 L C 1.382 178.192 176.870 -0.101 0.000 1.113 44 L CA 0.151 54.873 54.840 -0.197 0.000 0.896 44 L CB -0.416 41.454 42.059 -0.315 0.000 1.163 44 L HN 0.388 nan 8.230 nan 0.000 0.497 45 A N 1.392 124.183 122.820 -0.049 0.000 2.511 45 A HA -0.214 4.106 4.320 -0.000 0.000 0.297 45 A C 0.466 178.047 177.584 -0.005 0.000 1.476 45 A CA 0.499 52.529 52.037 -0.011 0.000 0.757 45 A CB -2.353 16.636 19.000 -0.019 0.000 1.072 45 A HN 0.366 nan 8.150 nan 0.000 0.413 46 L N -1.040 120.187 121.223 0.006 0.000 2.476 46 L HA 0.325 4.665 4.340 -0.000 0.000 0.264 46 L C 1.098 178.017 176.870 0.082 0.000 1.224 46 L CA -0.806 54.044 54.840 0.017 0.000 0.821 46 L CB 0.185 42.223 42.059 -0.035 0.000 1.101 46 L HN 0.566 nan 8.230 nan 0.000 0.488 47 L N 1.846 123.108 121.223 0.066 0.000 2.559 47 L HA -0.001 4.338 4.340 -0.000 0.000 0.282 47 L C 1.157 178.106 176.870 0.132 0.000 1.232 47 L CA 0.995 55.879 54.840 0.073 0.000 0.885 47 L CB 0.694 42.782 42.059 0.049 0.000 1.131 47 L HN 0.781 nan 8.230 nan 0.000 0.498 48 A N 5.175 128.037 122.820 0.071 0.000 1.849 48 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 48 A C 1.388 178.952 177.584 -0.034 0.000 1.225 48 A CA 1.959 54.014 52.037 0.031 0.000 0.653 48 A CB -0.506 18.492 19.000 -0.004 0.000 0.844 48 A HN 0.791 nan 8.150 nan 0.000 0.453 49 K N 0.740 121.132 120.400 -0.013 0.000 3.101 49 K HA 0.198 4.518 4.320 -0.000 0.000 0.229 49 K C -0.381 176.251 176.600 0.054 0.000 1.232 49 K CA 0.197 56.457 56.287 -0.046 0.000 1.210 49 K CB 0.154 32.634 32.500 -0.034 0.000 1.284 49 K HN 0.549 nan 8.250 nan 0.000 0.448 50 S N 0.613 116.438 115.700 0.209 0.000 2.525 50 S HA 0.498 4.968 4.470 -0.000 0.000 0.290 50 S C -2.389 172.355 174.600 0.241 0.000 1.152 50 S CA -1.669 56.653 58.200 0.205 0.000 1.072 50 S CB 1.361 64.656 63.200 0.159 0.000 1.027 50 S HN 0.021 nan 8.310 nan 0.000 0.500 51 P HA 0.365 nan 4.420 nan 0.000 0.277 51 P C -0.995 176.345 177.300 0.067 0.000 1.240 51 P CA -0.539 62.625 63.100 0.107 0.000 0.798 51 P CB 0.816 32.574 31.700 0.096 0.000 0.979 52 V N 3.350 123.306 119.914 0.070 0.000 2.604 52 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 52 V C 0.260 176.414 176.094 0.099 0.000 1.043 52 V CA -0.947 61.368 62.300 0.025 0.000 0.888 52 V CB 1.950 33.746 31.823 -0.046 0.000 0.995 52 V HN 0.458 nan 8.190 nan 0.000 0.429 53 L N 5.619 126.888 121.223 0.076 0.000 2.290 53 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 53 L C -0.828 176.134 176.870 0.153 0.000 1.078 53 L CA -0.161 54.758 54.840 0.132 0.000 0.815 53 L CB 1.246 43.367 42.059 0.102 0.000 1.162 53 L HN 0.486 nan 8.230 nan 0.000 0.435 54 V N 5.979 126.034 119.914 0.234 0.000 2.384 54 V HA 0.347 4.466 4.120 -0.000 0.000 0.287 54 V C -0.631 175.637 176.094 0.291 0.000 1.020 54 V CA -0.452 61.990 62.300 0.237 0.000 0.850 54 V CB 1.294 33.301 31.823 0.306 0.000 0.987 54 V HN 0.575 nan 8.190 nan 0.000 0.436 55 F N 4.204 124.221 119.950 0.111 0.000 2.477 55 F HA 0.906 5.432 4.527 -0.000 0.000 0.335 55 F C 0.315 176.161 175.800 0.077 0.000 1.130 55 F CA 0.235 58.319 58.000 0.141 0.000 0.948 55 F CB 1.532 40.692 39.000 0.267 0.000 1.154 55 F HN 0.722 nan 8.300 nan 0.000 0.439 56 G N 2.781 111.245 108.800 -0.559 0.000 2.321 56 G HA2 0.519 4.478 3.960 -0.000 0.000 0.296 56 G HA3 0.519 4.478 3.960 -0.000 0.000 0.296 56 G C -1.536 173.160 174.900 -0.340 0.000 1.287 56 G CA -0.178 44.662 45.100 -0.434 0.000 0.846 56 G HN 0.984 nan 8.290 nan 0.000 0.508 57 A N -1.019 121.672 122.820 -0.215 0.000 3.750 57 A HA 0.707 5.026 4.320 -0.000 0.000 0.188 57 A C 0.796 178.418 177.584 0.064 0.000 1.870 57 A CA 0.684 52.651 52.037 -0.116 0.000 1.748 57 A CB -0.082 18.837 19.000 -0.135 0.000 1.266 57 A HN 0.607 nan 8.150 nan 0.000 0.382 58 Q N 0.415 120.267 119.800 0.087 0.000 2.144 58 Q HA 0.224 4.564 4.340 -0.000 0.000 0.305 58 Q C -0.454 175.683 176.000 0.228 0.000 0.876 58 Q CA 0.035 55.994 55.803 0.260 0.000 1.130 58 Q CB 0.743 29.568 28.738 0.145 0.000 1.267 58 Q HN 0.738 nan 8.270 nan 0.000 0.433 59 T N -3.059 111.537 114.554 0.070 0.000 2.828 59 T HA 0.026 4.376 4.350 -0.000 0.000 0.290 59 T C 0.818 175.398 174.700 -0.200 0.000 1.019 59 T CA -0.491 61.628 62.100 0.032 0.000 1.031 59 T CB 0.718 69.560 68.868 -0.043 0.000 1.001 59 T HN 0.318 nan 8.240 nan 0.000 0.531 60 Y N 1.157 121.077 120.300 -0.633 0.000 2.241 60 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 60 Y C 1.857 177.359 175.900 -0.663 0.000 1.166 60 Y CA 2.137 59.577 58.100 -1.101 0.000 1.203 60 Y CB -0.637 37.113 38.460 -1.184 0.000 0.977 60 Y HN 0.704 nan 8.280 nan 0.000 0.529 61 D N -0.214 119.809 120.400 -0.628 0.000 2.178 61 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 61 D C 2.164 178.007 176.300 -0.763 0.000 0.980 61 D CA 1.221 54.828 54.000 -0.654 0.000 0.842 61 D CB -0.171 40.409 40.800 -0.366 0.000 0.948 61 D HN 0.390 nan 8.370 nan 0.000 0.472 62 M N 0.186 119.317 119.600 -0.781 0.000 2.065 62 M HA -0.145 4.335 4.480 -0.000 0.000 0.259 62 M C 2.296 177.567 176.300 -1.714 0.000 1.069 62 M CA 0.903 55.495 55.300 -1.180 0.000 1.110 62 M CB -1.083 30.910 32.600 -1.012 0.000 1.328 62 M HN 0.106 nan 8.290 nan 0.000 0.405 63 L N 0.782 121.236 121.223 -1.281 0.000 2.017 63 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 63 L C 2.540 178.886 176.870 -0.872 0.000 1.073 63 L CA 2.276 56.495 54.840 -1.034 0.000 0.745 63 L CB -1.170 40.519 42.059 -0.616 0.000 0.894 63 L HN 0.263 nan 8.230 nan 0.000 0.432 64 A N -1.621 120.623 122.820 -0.960 0.000 1.902 64 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 64 A C 2.243 179.502 177.584 -0.541 0.000 1.181 64 A CA 2.339 53.940 52.037 -0.727 0.000 0.623 64 A CB -1.219 17.288 19.000 -0.821 0.000 0.818 64 A HN 0.530 nan 8.150 nan 0.000 0.443 65 T N -0.149 114.034 114.554 -0.619 0.000 2.746 65 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 65 T C 1.553 176.054 174.700 -0.331 0.000 1.039 65 T CA 1.460 63.298 62.100 -0.436 0.000 1.142 65 T CB -0.418 68.195 68.868 -0.426 0.000 0.866 65 T HN 0.365 nan 8.240 nan 0.000 0.444 66 F N 1.492 121.067 119.950 -0.626 0.000 2.069 66 F HA -0.090 4.436 4.527 -0.000 0.000 0.298 66 F C 2.614 178.153 175.800 -0.435 0.000 1.113 66 F CA -0.143 57.369 58.000 -0.814 0.000 1.214 66 F CB -1.658 36.586 39.000 -1.260 0.000 0.978 66 F HN -0.009 nan 8.300 nan 0.000 0.474 67 V N 0.374 120.181 119.914 -0.179 0.000 2.255 67 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 67 V C 2.702 178.715 176.094 -0.135 0.000 1.051 67 V CA 1.756 63.988 62.300 -0.113 0.000 1.018 67 V CB -1.665 30.095 31.823 -0.106 0.000 0.641 67 V HN 0.357 nan 8.190 nan 0.000 0.445 68 A N 0.279 122.988 122.820 -0.186 0.000 1.881 68 A HA -0.293 4.026 4.320 -0.000 0.000 0.219 68 A C 2.239 179.722 177.584 -0.168 0.000 1.215 68 A CA 2.633 54.547 52.037 -0.205 0.000 0.648 68 A CB -0.884 17.999 19.000 -0.195 0.000 0.832 68 A HN 0.513 nan 8.150 nan 0.000 0.455 69 L N -0.848 120.319 121.223 -0.093 0.000 2.079 69 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 69 L C 2.814 179.664 176.870 -0.033 0.000 1.081 69 L CA 1.848 56.688 54.840 -0.002 0.000 0.752 69 L CB -0.905 41.206 42.059 0.086 0.000 0.896 69 L HN 0.448 nan 8.230 nan 0.000 0.433 70 T N -0.808 113.686 114.554 -0.101 0.000 2.821 70 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 70 T C 1.874 176.475 174.700 -0.165 0.000 1.046 70 T CA 1.055 63.017 62.100 -0.231 0.000 1.139 70 T CB -0.097 68.531 68.868 -0.399 0.000 0.871 70 T HN 0.298 nan 8.240 nan 0.000 0.454 71 K N 1.650 121.965 120.400 -0.143 0.000 2.057 71 K HA -0.047 4.272 4.320 -0.000 0.000 0.207 71 K C 2.454 178.950 176.600 -0.175 0.000 1.049 71 K CA 1.630 57.842 56.287 -0.125 0.000 0.931 71 K CB -0.200 32.180 32.500 -0.199 0.000 0.714 71 K HN 0.441 nan 8.250 nan 0.000 0.440 72 S N -0.684 114.875 115.700 -0.235 0.000 2.631 72 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 72 S C 1.152 175.572 174.600 -0.300 0.000 0.958 72 S CA 0.235 58.293 58.200 -0.237 0.000 0.920 72 S CB 0.524 63.678 63.200 -0.076 0.000 0.776 72 S HN 0.461 nan 8.310 nan 0.000 0.517 73 G N 0.531 109.176 108.800 -0.258 0.000 2.159 73 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.227 73 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.227 73 G C -0.270 174.429 174.900 -0.336 0.000 0.986 73 G CA -0.213 44.716 45.100 -0.285 0.000 0.651 73 G HN 0.697 nan 8.290 nan 0.000 0.523 74 H N 0.431 119.465 119.070 -0.060 0.000 2.466 74 H HA 0.694 5.250 4.556 -0.000 0.000 0.338 74 H C 0.627 175.927 175.328 -0.046 0.000 1.091 74 H CA 0.030 56.059 56.048 -0.032 0.000 1.207 74 H CB 1.728 31.485 29.762 -0.009 0.000 1.466 74 H HN 0.552 nan 8.280 nan 0.000 0.493 75 A N 2.842 125.703 122.820 0.069 0.000 2.386 75 A HA 0.317 4.637 4.320 -0.000 0.000 0.248 75 A C -0.779 176.850 177.584 0.075 0.000 1.082 75 A CA -0.326 51.699 52.037 -0.020 0.000 0.789 75 A CB -0.257 18.708 19.000 -0.058 0.000 1.025 75 A HN 0.734 nan 8.150 nan 0.000 0.490 76 Y N -0.956 119.353 120.300 0.015 0.000 2.420 76 Y HA 0.740 5.290 4.550 -0.000 0.000 0.334 76 Y C -0.701 175.231 175.900 0.052 0.000 1.094 76 Y CA -1.677 56.425 58.100 0.004 0.000 1.126 76 Y CB 0.807 39.209 38.460 -0.095 0.000 1.217 76 Y HN 0.361 nan 8.280 nan 0.000 0.462 77 I N 4.905 125.625 120.570 0.251 0.000 2.371 77 I HA 0.346 4.516 4.170 -0.000 0.000 0.282 77 I C -2.524 173.774 176.117 0.301 0.000 1.031 77 I CA -2.279 59.181 61.300 0.267 0.000 1.180 77 I CB 1.336 39.513 38.000 0.294 0.000 1.336 77 I HN 0.426 nan 8.210 nan 0.000 0.467 78 P HA 0.222 nan 4.420 nan 0.000 0.281 78 P C -0.723 176.742 177.300 0.275 0.000 1.252 78 P CA -0.238 63.043 63.100 0.301 0.000 0.778 78 P CB 1.473 33.333 31.700 0.267 0.000 0.895 79 V N 3.280 123.351 119.914 0.261 0.000 2.483 79 V HA 0.225 4.344 4.120 -0.000 0.000 0.297 79 V C 0.136 176.281 176.094 0.085 0.000 1.027 79 V CA -0.595 61.846 62.300 0.234 0.000 0.855 79 V CB 1.717 33.747 31.823 0.344 0.000 0.995 79 V HN 0.447 nan 8.190 nan 0.000 0.424 80 D N 2.540 122.968 120.400 0.046 0.000 2.382 80 D HA 0.121 4.760 4.640 -0.000 0.000 0.245 80 D C 0.972 177.096 176.300 -0.293 0.000 1.120 80 D CA 0.118 54.050 54.000 -0.114 0.000 0.890 80 D CB 1.953 42.753 40.800 0.000 0.000 1.201 80 D HN 0.299 nan 8.370 nan 0.000 0.433 81 V N 4.415 123.960 119.914 -0.616 0.000 2.944 81 V HA -0.213 3.906 4.120 -0.000 0.000 0.265 81 V C 0.928 176.852 176.094 -0.284 0.000 1.125 81 V CA 1.786 63.702 62.300 -0.640 0.000 1.145 81 V CB -0.713 30.726 31.823 -0.640 0.000 0.725 81 V HN 0.616 nan 8.190 nan 0.000 0.510 82 H N -0.829 118.225 119.070 -0.028 0.000 2.551 82 H HA 0.346 4.902 4.556 -0.000 0.000 0.271 82 H C 1.281 176.634 175.328 0.042 0.000 0.984 82 H CA 0.196 56.251 56.048 0.012 0.000 1.164 82 H CB 0.136 29.896 29.762 -0.004 0.000 1.437 82 H HN 0.407 nan 8.280 nan 0.000 0.550 83 S N 1.031 116.823 115.700 0.154 0.000 2.568 83 S HA 0.323 4.793 4.470 -0.000 0.000 0.282 83 S C 0.693 175.351 174.600 0.096 0.000 1.338 83 S CA -0.385 57.892 58.200 0.128 0.000 1.045 83 S CB 0.923 64.208 63.200 0.142 0.000 0.873 83 S HN 0.459 nan 8.310 nan 0.000 0.516 84 A N 4.692 127.547 122.820 0.059 0.000 2.425 84 A HA 0.375 4.695 4.320 -0.000 0.000 0.249 84 A C -0.955 176.627 177.584 -0.004 0.000 1.084 84 A CA -1.273 50.779 52.037 0.026 0.000 0.781 84 A CB -0.264 18.748 19.000 0.020 0.000 1.019 84 A HN 0.576 nan 8.150 nan 0.000 0.490 85 P HA -0.228 nan 4.420 nan 0.000 0.216 85 P C 0.764 178.034 177.300 -0.050 0.000 1.154 85 P CA 1.810 64.866 63.100 -0.073 0.000 0.865 85 P CB 0.092 31.747 31.700 -0.076 0.000 0.789 86 E N -0.382 119.802 120.200 -0.027 0.000 2.130 86 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 86 E C 2.308 178.896 176.600 -0.020 0.000 0.998 86 E CA 1.108 57.498 56.400 -0.018 0.000 0.806 86 E CB -0.688 29.009 29.700 -0.005 0.000 0.738 86 E HN 0.251 nan 8.360 nan 0.000 0.459 87 R N 0.513 121.003 120.500 -0.017 0.000 2.073 87 R HA -0.034 4.305 4.340 -0.000 0.000 0.229 87 R C 2.213 178.476 176.300 -0.062 0.000 1.120 87 R CA 1.072 57.157 56.100 -0.025 0.000 0.967 87 R CB -0.165 30.137 30.300 0.004 0.000 0.862 87 R HN 0.186 nan 8.270 nan 0.000 0.436 88 I N 1.065 121.606 120.570 -0.047 0.000 2.142 88 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 88 I C 2.240 178.324 176.117 -0.054 0.000 1.078 88 I CA 1.285 62.554 61.300 -0.051 0.000 1.343 88 I CB -0.319 37.627 38.000 -0.090 0.000 1.046 88 I HN 0.198 nan 8.210 nan 0.000 0.405 89 L N 0.639 121.834 121.223 -0.047 0.000 2.079 89 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 89 L C 2.829 179.679 176.870 -0.034 0.000 1.081 89 L CA 1.330 56.154 54.840 -0.026 0.000 0.752 89 L CB -0.724 41.322 42.059 -0.021 0.000 0.896 89 L HN 0.265 nan 8.230 nan 0.000 0.433 90 A N 0.183 122.973 122.820 -0.049 0.000 1.898 90 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 90 A C 2.221 179.746 177.584 -0.098 0.000 1.181 90 A CA 1.382 53.393 52.037 -0.044 0.000 0.620 90 A CB -0.595 18.389 19.000 -0.027 0.000 0.819 90 A HN 0.323 nan 8.150 nan 0.000 0.442 91 I N 0.002 120.423 120.570 -0.249 0.000 2.208 91 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 91 I C 2.271 178.275 176.117 -0.188 0.000 1.097 91 I CA 1.324 62.316 61.300 -0.513 0.000 1.363 91 I CB -0.287 37.259 38.000 -0.758 0.000 1.051 91 I HN 0.325 nan 8.210 nan 0.000 0.413 92 I N 0.018 120.535 120.570 -0.088 0.000 2.208 92 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 92 I C 2.607 178.732 176.117 0.014 0.000 1.097 92 I CA 1.227 62.520 61.300 -0.012 0.000 1.363 92 I CB -0.540 37.465 38.000 0.008 0.000 1.051 92 I HN 0.277 nan 8.210 nan 0.000 0.413 93 E N 1.146 121.353 120.200 0.011 0.000 2.058 93 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 93 E C 2.239 178.877 176.600 0.062 0.000 0.997 93 E CA 1.536 57.955 56.400 0.031 0.000 0.801 93 E CB -0.124 29.592 29.700 0.027 0.000 0.746 93 E HN 0.527 nan 8.360 nan 0.000 0.450 94 I N 0.162 120.788 120.570 0.093 0.000 2.333 94 I HA -0.141 4.028 4.170 -0.000 0.000 0.246 94 I C 2.361 178.597 176.117 0.198 0.000 1.106 94 I CA 0.960 62.360 61.300 0.167 0.000 1.411 94 I CB -0.223 37.945 38.000 0.281 0.000 1.082 94 I HN -0.035 nan 8.210 nan 0.000 0.420 95 A N -0.084 122.870 122.820 0.224 0.000 2.072 95 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 95 A C 1.220 178.880 177.584 0.128 0.000 1.156 95 A CA 0.237 52.416 52.037 0.236 0.000 0.701 95 A CB -0.148 19.041 19.000 0.316 0.000 0.816 95 A HN 0.295 nan 8.150 nan 0.000 0.458 96 K N -0.704 119.749 120.400 0.087 0.000 3.278 96 K HA -0.116 4.204 4.320 -0.000 0.000 0.270 96 K C -2.384 174.245 176.600 0.047 0.000 0.955 96 K CA 0.763 57.082 56.287 0.055 0.000 0.723 96 K CB -1.521 31.009 32.500 0.050 0.000 1.382 96 K HN 0.506 nan 8.250 nan 0.000 0.461 97 P HA -0.024 nan 4.420 nan 0.000 0.270 97 P C 0.277 177.576 177.300 -0.001 0.000 1.227 97 P CA 0.170 63.288 63.100 0.030 0.000 0.788 97 P CB 1.018 32.730 31.700 0.020 0.000 0.926 98 S N -0.632 115.056 115.700 -0.021 0.000 2.539 98 S HA 0.368 4.838 4.470 -0.000 0.000 0.221 98 S C 0.238 174.787 174.600 -0.085 0.000 0.987 98 S CA -0.196 57.977 58.200 -0.044 0.000 0.929 98 S CB -0.385 62.792 63.200 -0.038 0.000 0.832 98 S HN 0.400 nan 8.310 nan 0.000 0.492 99 L N -0.038 121.129 121.223 -0.093 0.000 2.789 99 L HA 0.574 4.913 4.340 -0.000 0.000 0.258 99 L C -2.373 174.433 176.870 -0.107 0.000 0.966 99 L CA -0.529 54.240 54.840 -0.119 0.000 0.916 99 L CB 1.496 43.460 42.059 -0.158 0.000 1.475 99 L HN 0.227 nan 8.230 nan 0.000 0.418 100 I N 4.628 125.113 120.570 -0.141 0.000 2.478 100 I HA 0.490 4.660 4.170 -0.000 0.000 0.287 100 I C -0.869 175.164 176.117 -0.141 0.000 1.042 100 I CA -0.450 60.750 61.300 -0.168 0.000 1.067 100 I CB 1.920 39.701 38.000 -0.365 0.000 1.233 100 I HN 0.418 nan 8.210 nan 0.000 0.431 101 I N 5.739 126.278 120.570 -0.052 0.000 2.354 101 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 101 I C 0.356 176.501 176.117 0.047 0.000 1.007 101 I CA -0.461 60.828 61.300 -0.019 0.000 1.167 101 I CB 1.656 39.650 38.000 -0.011 0.000 1.320 101 I HN 0.610 nan 8.210 nan 0.000 0.458 102 A N 6.617 129.464 122.820 0.044 0.000 2.621 102 A HA 0.434 4.754 4.320 -0.000 0.000 0.329 102 A C 0.804 178.466 177.584 0.131 0.000 1.458 102 A CA -0.272 51.884 52.037 0.199 0.000 1.052 102 A CB -0.144 18.976 19.000 0.200 0.000 1.142 102 A HN 0.773 nan 8.150 nan 0.000 0.523 103 I N 0.579 121.200 120.570 0.084 0.000 2.439 103 I HA -0.067 4.102 4.170 -0.000 0.000 0.251 103 I C 0.967 177.088 176.117 0.007 0.000 1.139 103 I CA 1.233 62.519 61.300 -0.022 0.000 1.438 103 I CB 0.068 37.990 38.000 -0.129 0.000 1.085 103 I HN 0.487 nan 8.210 nan 0.000 0.427 104 E N 0.847 121.091 120.200 0.073 0.000 2.235 104 E HA 0.192 4.542 4.350 -0.000 0.000 0.265 104 E C -0.202 176.559 176.600 0.267 0.000 0.940 104 E CA -0.724 55.730 56.400 0.091 0.000 0.819 104 E CB 0.753 30.428 29.700 -0.042 0.000 1.206 104 E HN 0.013 nan 8.360 nan 0.000 0.409 105 E N 1.402 121.719 120.200 0.194 0.000 2.729 105 E HA -0.087 4.263 4.350 -0.000 0.000 0.246 105 E C -0.436 176.335 176.600 0.285 0.000 0.984 105 E CA 0.487 57.005 56.400 0.197 0.000 0.951 105 E CB -0.185 29.581 29.700 0.110 0.000 0.914 105 E HN 0.269 nan 8.360 nan 0.000 0.509 106 F N 6.305 126.280 119.950 0.042 0.000 2.456 106 F HA 0.136 4.663 4.527 -0.000 0.000 0.358 106 F C -1.165 174.535 175.800 -0.167 0.000 1.095 106 F CA -1.848 56.033 58.000 -0.199 0.000 1.216 106 F CB 0.929 39.788 39.000 -0.234 0.000 1.125 106 F HN 0.269 nan 8.300 nan 0.000 0.549 107 P HA 0.214 nan 4.420 nan 0.000 0.258 107 P C -1.031 176.059 177.300 -0.350 0.000 1.416 107 P CA 0.525 63.386 63.100 -0.397 0.000 0.927 107 P CB 0.153 31.648 31.700 -0.341 0.000 1.444 108 L N -1.413 119.613 121.223 -0.327 0.000 2.389 108 L HA 0.632 4.972 4.340 -0.000 0.000 0.249 108 L C -0.300 176.667 176.870 0.160 0.000 1.083 108 L CA -0.831 53.967 54.840 -0.070 0.000 0.876 108 L CB 1.829 43.837 42.059 -0.085 0.000 1.489 108 L HN -0.304 nan 8.230 nan 0.000 0.412 109 T N 0.102 114.719 114.554 0.106 0.000 2.876 109 T HA 0.841 5.190 4.350 -0.000 0.000 0.289 109 T C -0.790 173.952 174.700 0.070 0.000 1.014 109 T CA -0.631 61.525 62.100 0.093 0.000 0.986 109 T CB 2.141 71.035 68.868 0.043 0.000 1.021 109 T HN 0.481 nan 8.240 nan 0.000 0.458 110 I N -0.615 119.977 120.570 0.037 0.000 2.610 110 I HA 0.558 4.727 4.170 -0.000 0.000 0.289 110 I C -0.642 175.466 176.117 -0.015 0.000 1.163 110 I CA -1.412 59.894 61.300 0.011 0.000 1.044 110 I CB 1.379 39.385 38.000 0.010 0.000 1.251 110 I HN 0.688 nan 8.210 nan 0.000 0.424 111 E N 3.435 123.629 120.200 -0.011 0.000 2.371 111 E HA 0.649 4.998 4.350 -0.000 0.000 0.257 111 E C 1.093 177.679 176.600 -0.022 0.000 1.134 111 E CA 0.056 56.445 56.400 -0.018 0.000 0.919 111 E CB 0.464 30.157 29.700 -0.011 0.000 1.025 111 E HN 1.099 nan 8.360 nan 0.000 0.438 112 G N -0.116 108.669 108.800 -0.026 0.000 2.195 112 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.246 112 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.246 112 G C -0.004 174.875 174.900 -0.035 0.000 0.984 112 G CA 0.092 45.177 45.100 -0.025 0.000 0.633 112 G HN 0.439 nan 8.290 nan 0.000 0.525 113 I N 1.600 122.140 120.570 -0.050 0.000 2.571 113 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 113 I C 0.206 176.267 176.117 -0.093 0.000 1.115 113 I CA -0.783 60.475 61.300 -0.070 0.000 1.045 113 I CB 2.260 40.214 38.000 -0.077 0.000 1.238 113 I HN 0.101 nan 8.210 nan 0.000 0.424 114 S N 6.026 121.670 115.700 -0.094 0.000 2.585 114 S HA 0.589 5.059 4.470 -0.000 0.000 0.273 114 S C -0.460 174.061 174.600 -0.132 0.000 1.339 114 S CA -0.596 57.545 58.200 -0.098 0.000 1.028 114 S CB 1.288 64.435 63.200 -0.089 0.000 0.906 114 S HN 0.514 nan 8.310 nan 0.000 0.528 115 L N 2.570 123.719 121.223 -0.124 0.000 2.372 115 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 115 L C -1.267 175.555 176.870 -0.080 0.000 0.988 115 L CA -0.641 54.103 54.840 -0.159 0.000 0.833 115 L CB 1.310 43.242 42.059 -0.211 0.000 1.236 115 L HN 0.481 nan 8.230 nan 0.000 0.410 116 V N 3.668 123.549 119.914 -0.056 0.000 2.465 116 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 116 V C 0.490 176.586 176.094 0.004 0.000 1.045 116 V CA -0.210 62.106 62.300 0.026 0.000 0.938 116 V CB 1.529 33.414 31.823 0.103 0.000 0.986 116 V HN 0.829 nan 8.190 nan 0.000 0.467 117 S N 3.190 118.896 115.700 0.009 0.000 2.617 117 S HA 0.274 4.744 4.470 -0.000 0.000 0.269 117 S C 0.873 175.457 174.600 -0.026 0.000 1.292 117 S CA -0.542 57.653 58.200 -0.007 0.000 1.010 117 S CB 1.070 64.264 63.200 -0.010 0.000 0.944 117 S HN 0.671 nan 8.310 nan 0.000 0.536 118 L N 4.290 125.500 121.223 -0.022 0.000 2.093 118 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 118 L C 2.458 179.287 176.870 -0.067 0.000 1.085 118 L CA 2.668 57.481 54.840 -0.046 0.000 0.755 118 L CB -1.171 40.870 42.059 -0.030 0.000 0.904 118 L HN 0.877 nan 8.230 nan 0.000 0.435 119 S N -1.707 113.960 115.700 -0.055 0.000 2.428 119 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 119 S C 1.788 176.326 174.600 -0.102 0.000 1.014 119 S CA 0.988 59.148 58.200 -0.068 0.000 0.957 119 S CB -0.560 62.611 63.200 -0.047 0.000 0.784 119 S HN 0.643 nan 8.310 nan 0.000 0.499 120 E N 0.581 120.716 120.200 -0.108 0.000 2.072 120 E HA -0.016 4.333 4.350 -0.000 0.000 0.190 120 E C 1.879 178.301 176.600 -0.296 0.000 0.982 120 E CA 1.000 57.289 56.400 -0.186 0.000 0.803 120 E CB -0.131 29.501 29.700 -0.113 0.000 0.755 120 E HN 0.391 nan 8.360 nan 0.000 0.453 121 I N 1.686 122.133 120.570 -0.205 0.000 2.179 121 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 121 I C 2.187 178.181 176.117 -0.205 0.000 1.088 121 I CA 1.427 62.599 61.300 -0.212 0.000 1.357 121 I CB -0.911 37.003 38.000 -0.144 0.000 1.051 121 I HN 0.120 nan 8.210 nan 0.000 0.409 122 E N 0.100 120.206 120.200 -0.157 0.000 2.153 122 E HA -0.177 4.172 4.350 -0.000 0.000 0.194 122 E C 2.306 178.824 176.600 -0.137 0.000 0.988 122 E CA 1.440 57.764 56.400 -0.126 0.000 0.811 122 E CB -0.200 29.444 29.700 -0.093 0.000 0.746 122 E HN 0.451 nan 8.360 nan 0.000 0.466 123 S N 0.632 116.232 115.700 -0.168 0.000 2.402 123 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 123 S C 2.132 176.604 174.600 -0.215 0.000 1.021 123 S CA 1.072 59.169 58.200 -0.171 0.000 0.974 123 S CB 0.044 63.142 63.200 -0.170 0.000 0.800 123 S HN 0.228 nan 8.310 nan 0.000 0.484 124 A N 1.697 124.325 122.820 -0.320 0.000 1.930 124 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 124 A C 2.195 179.678 177.584 -0.167 0.000 1.175 124 A CA 1.296 53.139 52.037 -0.324 0.000 0.627 124 A CB -0.485 18.206 19.000 -0.515 0.000 0.815 124 A HN 0.651 nan 8.150 nan 0.000 0.443 125 K N -0.782 119.530 120.400 -0.147 0.000 2.097 125 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 125 K C 1.631 178.192 176.600 -0.066 0.000 1.050 125 K CA 1.092 57.324 56.287 -0.091 0.000 0.938 125 K CB -0.304 32.147 32.500 -0.082 0.000 0.718 125 K HN 0.311 nan 8.250 nan 0.000 0.442 126 L N 0.803 121.980 121.223 -0.076 0.000 2.156 126 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 126 L C 1.871 178.713 176.870 -0.045 0.000 1.095 126 L CA 1.153 55.959 54.840 -0.057 0.000 0.770 126 L CB -0.525 41.498 42.059 -0.061 0.000 0.914 126 L HN 0.078 nan 8.230 nan 0.000 0.439 127 A N -0.572 122.215 122.820 -0.054 0.000 2.223 127 A HA -0.016 4.303 4.320 -0.000 0.000 0.222 127 A C 0.654 178.230 177.584 -0.012 0.000 1.317 127 A CA -0.227 51.790 52.037 -0.033 0.000 0.985 127 A CB -1.279 17.698 19.000 -0.037 0.000 0.858 127 A HN 0.503 nan 8.150 nan 0.000 0.496 128 E N 0.047 120.239 120.200 -0.012 0.000 1.241 128 E HA -0.220 4.129 4.350 -0.000 0.000 0.167 128 E C -0.107 176.507 176.600 0.022 0.000 0.876 128 E CA 0.264 56.666 56.400 0.003 0.000 0.426 128 E CB -1.225 28.478 29.700 0.005 0.000 1.048 128 E HN 0.705 nan 8.360 nan 0.000 0.244 129 M N 2.128 121.747 119.600 0.032 0.000 2.238 129 M HA 0.150 4.630 4.480 -0.000 0.000 0.347 129 M C -1.618 174.733 176.300 0.084 0.000 1.173 129 M CA -1.513 53.823 55.300 0.060 0.000 1.147 129 M CB 0.330 32.977 32.600 0.079 0.000 1.547 129 M HN 0.033 nan 8.290 nan 0.000 0.455 130 P HA 0.080 nan 4.420 nan 0.000 0.274 130 P C -1.710 175.703 177.300 0.188 0.000 1.260 130 P CA -0.026 63.136 63.100 0.104 0.000 0.793 130 P CB 0.554 32.290 31.700 0.060 0.000 1.048 131 Y N -2.114 118.203 120.300 0.029 0.000 2.399 131 Y HA 0.443 4.992 4.550 -0.000 0.000 0.327 131 Y C -0.716 175.202 175.900 0.029 0.000 1.111 131 Y CA -0.315 57.803 58.100 0.031 0.000 1.047 131 Y CB 1.109 39.585 38.460 0.025 0.000 1.259 131 Y HN 0.496 nan 8.280 nan 0.000 0.434 132 E N 4.503 124.380 120.200 -0.539 0.000 2.183 132 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 132 E C -1.293 175.023 176.600 -0.474 0.000 0.919 132 E CA -1.152 55.057 56.400 -0.319 0.000 0.781 132 E CB 1.333 30.911 29.700 -0.203 0.000 1.140 132 E HN 0.663 nan 8.360 nan 0.000 0.402 133 R N 1.628 122.057 120.500 -0.119 0.000 2.204 133 R HA 0.348 4.688 4.340 -0.000 0.000 0.341 133 R C 0.766 177.077 176.300 0.018 0.000 1.035 133 R CA 0.313 56.425 56.100 0.020 0.000 0.887 133 R CB 0.785 31.173 30.300 0.146 0.000 1.114 133 R HN 0.744 nan 8.270 nan 0.000 0.473 134 T N -2.501 112.091 114.554 0.064 0.000 2.990 134 T HA -0.002 4.347 4.350 -0.000 0.000 0.249 134 T C 0.828 175.670 174.700 0.237 0.000 1.039 134 T CA 0.058 62.242 62.100 0.141 0.000 1.036 134 T CB 0.215 69.160 68.868 0.128 0.000 0.994 134 T HN 0.690 nan 8.240 nan 0.000 0.489 135 H N -0.250 118.838 119.070 0.030 0.000 2.790 135 H HA 0.540 5.095 4.556 -0.000 0.000 0.232 135 H C -0.661 174.678 175.328 0.020 0.000 1.313 135 H CA -0.999 55.057 56.048 0.014 0.000 1.011 135 H CB -0.688 29.068 29.762 -0.011 0.000 2.105 135 H HN 0.052 nan 8.280 nan 0.000 0.580 136 S N 1.372 117.041 115.700 -0.052 0.000 2.563 136 S HA 0.046 4.516 4.470 -0.000 0.000 0.284 136 S C 0.897 175.490 174.600 -0.011 0.000 1.331 136 S CA 0.021 58.194 58.200 -0.045 0.000 1.047 136 S CB 1.236 64.458 63.200 0.037 0.000 0.859 136 S HN 0.507 nan 8.310 nan 0.000 0.514 137 V N 3.039 122.927 119.914 -0.043 0.000 2.540 137 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 137 V C -0.196 175.996 176.094 0.162 0.000 1.024 137 V CA 0.516 62.814 62.300 -0.003 0.000 1.105 137 V CB 0.183 31.941 31.823 -0.108 0.000 0.938 137 V HN 0.787 nan 8.190 nan 0.000 0.482 138 K N 4.246 124.729 120.400 0.139 0.000 2.480 138 K HA 0.768 5.088 4.320 -0.000 0.000 0.258 138 K C 0.722 177.376 176.600 0.091 0.000 0.990 138 K CA -0.010 56.358 56.287 0.135 0.000 0.857 138 K CB 1.824 34.358 32.500 0.057 0.000 1.384 138 K HN 1.160 nan 8.250 nan 0.000 0.446 139 G N 1.518 110.339 108.800 0.035 0.000 2.690 139 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.334 139 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.334 139 G C 0.217 175.144 174.900 0.045 0.000 1.250 139 G CA 0.971 46.082 45.100 0.019 0.000 0.994 139 G HN 0.733 nan 8.290 nan 0.000 0.549 140 D N 2.531 122.940 120.400 0.015 0.000 2.349 140 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 140 D C 0.328 176.623 176.300 -0.008 0.000 1.029 140 D CA 0.471 54.468 54.000 -0.005 0.000 0.879 140 D CB -0.160 40.624 40.800 -0.027 0.000 0.906 140 D HN 0.389 nan 8.370 nan 0.000 0.528 141 D N 1.401 121.811 120.400 0.017 0.000 2.424 141 D HA 0.014 4.654 4.640 -0.000 0.000 0.244 141 D C 0.600 176.895 176.300 -0.009 0.000 1.134 141 D CA -0.064 53.935 54.000 -0.002 0.000 0.881 141 D CB 0.415 41.216 40.800 0.002 0.000 1.191 141 D HN -0.105 nan 8.370 nan 0.000 0.445 142 N N 1.498 120.168 118.700 -0.050 0.000 2.357 142 N HA -0.133 4.606 4.740 -0.000 0.000 0.257 142 N C 0.506 175.973 175.510 -0.071 0.000 1.250 142 N CA 0.328 53.326 53.050 -0.086 0.000 0.862 142 N CB 0.452 38.880 38.487 -0.099 0.000 1.066 142 N HN 0.507 nan 8.380 nan 0.000 0.468 143 Y N 2.410 122.575 120.300 -0.225 0.000 2.301 143 Y HA 0.025 4.575 4.550 -0.000 0.000 0.295 143 Y C 0.116 175.818 175.900 -0.329 0.000 1.126 143 Y CA 0.621 58.599 58.100 -0.203 0.000 1.154 143 Y CB 0.356 38.715 38.460 -0.168 0.000 1.075 143 Y HN 0.667 nan 8.280 nan 0.000 0.534 144 Y N -1.806 118.393 120.300 -0.169 0.000 2.655 144 Y HA 0.672 5.221 4.550 -0.000 0.000 0.336 144 Y C -1.822 173.933 175.900 -0.243 0.000 1.154 144 Y CA -2.342 55.466 58.100 -0.487 0.000 1.055 144 Y CB 0.932 38.911 38.460 -0.803 0.000 1.295 144 Y HN -0.220 nan 8.280 nan 0.000 0.465 145 I N 2.806 123.396 120.570 0.034 0.000 2.478 145 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 145 I C -1.041 175.190 176.117 0.189 0.000 1.042 145 I CA -0.388 60.934 61.300 0.038 0.000 1.067 145 I CB 1.911 39.913 38.000 0.003 0.000 1.233 145 I HN 0.571 nan 8.210 nan 0.000 0.431 146 I N 5.501 126.176 120.570 0.175 0.000 2.474 146 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 146 I C -0.926 175.274 176.117 0.138 0.000 1.005 146 I CA -0.600 60.849 61.300 0.247 0.000 1.113 146 I CB 1.768 39.922 38.000 0.257 0.000 1.289 146 I HN 0.342 nan 8.210 nan 0.000 0.436 147 F N 3.750 123.796 119.950 0.160 0.000 2.404 147 F HA 0.309 4.836 4.527 -0.000 0.000 0.339 147 F C 1.004 176.886 175.800 0.137 0.000 1.105 147 F CA 0.020 58.106 58.000 0.143 0.000 1.087 147 F CB 1.723 40.796 39.000 0.121 0.000 1.143 147 F HN 0.351 nan 8.300 nan 0.000 0.491 148 T N 1.301 116.000 114.554 0.241 0.000 2.833 148 T HA 0.625 4.974 4.350 -0.000 0.000 0.292 148 T C -0.307 174.490 174.700 0.163 0.000 1.031 148 T CA -0.285 61.921 62.100 0.176 0.000 0.937 148 T CB 0.717 69.664 68.868 0.132 0.000 1.256 148 T HN 0.753 nan 8.240 nan 0.000 0.551 153 G N 0.305 109.116 108.800 0.018 0.000 3.192 153 G HA2 0.504 4.463 3.960 -0.000 0.000 0.239 153 G HA3 0.504 4.463 3.960 -0.000 0.000 0.239 153 G C -0.077 174.837 174.900 0.023 0.000 1.084 153 G CA 0.257 45.370 45.100 0.021 0.000 0.784 153 G HN 0.459 nan 8.290 nan 0.000 0.540 154 Q N 0.822 120.636 119.800 0.023 0.000 2.284 154 Q HA 0.428 4.767 4.340 -0.000 0.000 0.269 154 Q C -2.752 173.282 176.000 0.055 0.000 1.026 154 Q CA -1.768 54.056 55.803 0.036 0.000 0.831 154 Q CB 3.083 31.837 28.738 0.027 0.000 1.322 154 Q HN -0.015 nan 8.270 nan 0.000 0.419 155 P HA 0.081 nan 4.420 nan 0.000 0.267 155 P C -1.243 176.202 177.300 0.241 0.000 1.205 155 P CA 0.157 63.389 63.100 0.220 0.000 0.765 155 P CB 0.568 32.434 31.700 0.276 0.000 0.828 156 K N 1.462 121.941 120.400 0.131 0.000 2.316 156 K HA 0.600 4.919 4.320 -0.000 0.000 0.251 156 K C 0.265 176.723 176.600 -0.237 0.000 0.934 156 K CA -0.891 55.359 56.287 -0.061 0.000 0.802 156 K CB 2.313 34.544 32.500 -0.448 0.000 1.171 156 K HN 0.472 nan 8.250 nan 0.000 0.426 157 G N 1.475 109.972 108.800 -0.505 0.000 2.377 157 G HA2 0.374 4.334 3.960 -0.000 0.000 0.316 157 G HA3 0.374 4.334 3.960 -0.000 0.000 0.316 157 G C -0.368 174.334 174.900 -0.331 0.000 1.115 157 G CA -0.453 43.970 45.100 -1.128 0.000 0.952 157 G HN 0.294 nan 8.290 nan 0.000 0.441 158 V N 3.099 122.893 119.914 -0.199 0.000 2.488 158 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 158 V C 0.306 176.288 176.094 -0.186 0.000 1.046 158 V CA -0.278 61.962 62.300 -0.098 0.000 0.986 158 V CB 1.118 32.929 31.823 -0.019 0.000 0.989 158 V HN 0.726 nan 8.190 nan 0.000 0.475 159 Q N 4.782 124.437 119.800 -0.242 0.000 2.390 159 Q HA 0.448 4.788 4.340 -0.000 0.000 0.249 159 Q C -0.921 174.886 176.000 -0.322 0.000 0.996 159 Q CA -0.370 55.276 55.803 -0.262 0.000 0.899 159 Q CB 1.266 29.864 28.738 -0.233 0.000 1.216 159 Q HN 0.527 nan 8.270 nan 0.000 0.465 160 I N 2.780 123.072 120.570 -0.463 0.000 2.330 160 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 160 I C 0.767 176.638 176.117 -0.409 0.000 1.001 160 I CA -0.225 60.738 61.300 -0.562 0.000 1.193 160 I CB 0.927 38.283 38.000 -1.073 0.000 1.345 160 I HN 0.534 nan 8.210 nan 0.000 0.461 161 S N 4.539 120.109 115.700 -0.217 0.000 2.645 161 S HA 0.204 4.674 4.470 -0.000 0.000 0.266 161 S C 1.330 175.968 174.600 0.064 0.000 1.258 161 S CA -0.132 58.033 58.200 -0.058 0.000 0.990 161 S CB 0.966 64.145 63.200 -0.035 0.000 0.967 161 S HN 0.709 nan 8.310 nan 0.000 0.556 162 H N 0.391 119.535 119.070 0.122 0.000 2.319 162 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 162 H C 1.129 176.492 175.328 0.058 0.000 1.092 162 H CA 2.057 58.226 56.048 0.201 0.000 1.302 162 H CB -0.043 29.872 29.762 0.255 0.000 1.373 162 H HN 0.692 nan 8.280 nan 0.000 0.497 163 D N -0.174 120.323 120.400 0.162 0.000 2.117 163 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 163 D C 1.897 178.222 176.300 0.041 0.000 0.987 163 D CA 0.656 54.692 54.000 0.060 0.000 0.829 163 D CB -0.363 40.447 40.800 0.016 0.000 0.961 163 D HN 0.408 nan 8.370 nan 0.000 0.460 164 N N 0.744 119.449 118.700 0.008 0.000 2.007 164 N HA -0.170 4.570 4.740 -0.000 0.000 0.197 164 N C 1.951 177.473 175.510 0.018 0.000 1.050 164 N CA 0.573 53.609 53.050 -0.023 0.000 0.856 164 N CB -0.779 37.647 38.487 -0.101 0.000 1.050 164 N HN 0.168 nan 8.380 nan 0.000 0.423 165 L N 1.212 122.433 121.223 -0.003 0.000 2.129 165 L HA -0.090 4.249 4.340 -0.000 0.000 0.212 165 L C 2.011 178.938 176.870 0.095 0.000 1.087 165 L CA 1.321 56.172 54.840 0.018 0.000 0.757 165 L CB -0.425 41.547 42.059 -0.144 0.000 0.896 165 L HN 0.162 nan 8.230 nan 0.000 0.434 166 L N -1.715 119.573 121.223 0.107 0.000 2.179 166 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 166 L C 2.653 179.565 176.870 0.071 0.000 1.096 166 L CA 1.072 55.965 54.840 0.088 0.000 0.779 166 L CB -0.696 41.408 42.059 0.075 0.000 0.922 166 L HN 0.336 nan 8.230 nan 0.000 0.443 167 S N 0.309 116.056 115.700 0.077 0.000 2.353 167 S HA -0.279 4.191 4.470 -0.000 0.000 0.222 167 S C 2.035 176.720 174.600 0.142 0.000 1.035 167 S CA 1.713 59.961 58.200 0.079 0.000 1.025 167 S CB -0.384 62.845 63.200 0.048 0.000 0.902 167 S HN 0.440 nan 8.310 nan 0.000 0.440 168 F N 1.780 121.747 119.950 0.028 0.000 2.102 168 F HA -0.070 4.456 4.527 -0.000 0.000 0.298 168 F C 2.365 178.230 175.800 0.109 0.000 1.105 168 F CA 2.091 60.149 58.000 0.097 0.000 1.239 168 F CB -0.834 38.170 39.000 0.007 0.000 0.991 168 F HN 0.222 nan 8.300 nan 0.000 0.474 169 T N 0.523 114.972 114.554 -0.176 0.000 2.770 169 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 169 T C 1.778 176.315 174.700 -0.271 0.000 1.039 169 T CA 1.190 63.072 62.100 -0.363 0.000 1.142 169 T CB -0.472 68.311 68.868 -0.142 0.000 0.868 169 T HN 0.263 nan 8.240 nan 0.000 0.435 170 N N 0.267 118.909 118.700 -0.097 0.000 2.060 170 N HA -0.156 4.584 4.740 -0.000 0.000 0.195 170 N C 1.590 177.063 175.510 -0.062 0.000 1.028 170 N CA 1.527 54.545 53.050 -0.054 0.000 0.861 170 N CB -0.379 38.115 38.487 0.011 0.000 1.029 170 N HN 0.550 nan 8.380 nan 0.000 0.428 171 W N 1.870 123.048 121.300 -0.203 0.000 2.354 171 W HA -0.084 4.576 4.660 -0.000 0.000 0.315 171 W C 2.513 178.879 176.519 -0.254 0.000 1.206 171 W CA 1.431 58.672 57.345 -0.174 0.000 1.290 171 W CB -0.767 28.617 29.460 -0.128 0.000 1.152 171 W HN -0.006 nan 8.180 nan 0.000 0.489 172 M N 0.796 119.898 119.600 -0.830 0.000 2.106 172 M HA -0.236 4.243 4.480 -0.000 0.000 0.259 172 M C 2.008 177.813 176.300 -0.826 0.000 1.068 172 M CA 2.798 57.308 55.300 -1.317 0.000 1.100 172 M CB -0.661 31.041 32.600 -1.496 0.000 1.351 172 M HN 0.336 nan 8.290 nan 0.000 0.404 173 I N -3.065 117.197 120.570 -0.514 0.000 3.578 173 I HA 0.021 4.190 4.170 -0.000 0.000 0.295 173 I C 0.888 176.884 176.117 -0.201 0.000 1.280 173 I CA 0.543 61.661 61.300 -0.303 0.000 1.347 173 I CB -0.319 37.559 38.000 -0.204 0.000 1.051 173 I HN 0.147 nan 8.210 nan 0.000 0.460 174 E N 1.281 121.353 120.200 -0.213 0.000 2.481 174 E HA 0.110 4.460 4.350 -0.000 0.000 0.198 174 E C -0.137 176.380 176.600 -0.138 0.000 1.027 174 E CA 0.097 56.420 56.400 -0.128 0.000 0.900 174 E CB 0.217 29.878 29.700 -0.064 0.000 0.993 174 E HN 0.544 nan 8.360 nan 0.000 0.482 175 D N 0.363 120.620 120.400 -0.239 0.000 2.277 175 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 175 D C 0.832 177.081 176.300 -0.085 0.000 1.134 175 D CA -0.081 53.801 54.000 -0.197 0.000 0.863 175 D CB 1.719 42.272 40.800 -0.411 0.000 1.143 175 D HN -0.063 nan 8.370 nan 0.000 0.458 176 A N 4.158 126.946 122.820 -0.052 0.000 1.933 176 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 176 A C 2.080 179.660 177.584 -0.008 0.000 1.175 176 A CA 1.798 53.822 52.037 -0.022 0.000 0.628 176 A CB -0.499 18.485 19.000 -0.026 0.000 0.814 176 A HN 0.689 nan 8.150 nan 0.000 0.444 177 A N -0.737 122.056 122.820 -0.044 0.000 1.851 177 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 177 A C 1.997 179.512 177.584 -0.115 0.000 1.195 177 A CA 1.630 53.615 52.037 -0.087 0.000 0.622 177 A CB -0.914 17.993 19.000 -0.155 0.000 0.831 177 A HN 0.484 nan 8.150 nan 0.000 0.444 178 F N -0.826 119.016 119.950 -0.181 0.000 2.134 178 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 178 F C 1.000 176.779 175.800 -0.036 0.000 1.097 178 F CA 1.427 59.258 58.000 -0.282 0.000 1.264 178 F CB -0.243 38.404 39.000 -0.588 0.000 1.001 178 F HN 0.323 nan 8.300 nan 0.000 0.479 179 D N 0.682 121.153 120.400 0.118 0.000 2.737 179 D HA -0.166 4.474 4.640 -0.000 0.000 0.238 179 D C -0.748 175.551 176.300 -0.001 0.000 1.157 179 D CA 0.103 54.152 54.000 0.082 0.000 0.694 179 D CB -0.946 39.968 40.800 0.191 0.000 1.021 179 D HN -0.082 nan 8.370 nan 0.000 0.420 180 V N 2.406 122.305 119.914 -0.025 0.000 2.470 180 V HA 0.321 4.441 4.120 -0.000 0.000 0.276 180 V C -0.896 175.155 176.094 -0.072 0.000 1.040 180 V CA -0.910 61.355 62.300 -0.059 0.000 1.008 180 V CB 0.740 32.521 31.823 -0.069 0.000 0.990 180 V HN 0.303 nan 8.190 nan 0.000 0.477 181 P HA 0.279 nan 4.420 nan 0.000 0.274 181 P C -0.518 176.755 177.300 -0.046 0.000 1.256 181 P CA -0.701 62.366 63.100 -0.054 0.000 0.795 181 P CB 0.856 32.526 31.700 -0.051 0.000 1.038 182 K N 0.655 121.030 120.400 -0.041 0.000 2.326 182 K HA 0.070 4.389 4.320 -0.000 0.000 0.275 182 K C 0.269 176.822 176.600 -0.079 0.000 1.018 182 K CA -0.045 56.204 56.287 -0.064 0.000 0.962 182 K CB 0.037 32.498 32.500 -0.064 0.000 0.953 182 K HN 0.415 nan 8.250 nan 0.000 0.475 183 Q N -0.113 119.603 119.800 -0.140 0.000 2.452 183 Q HA -0.145 4.195 4.340 -0.000 0.000 0.318 183 Q C -2.283 173.738 176.000 0.035 0.000 1.386 183 Q CA -0.184 55.532 55.803 -0.144 0.000 0.872 183 Q CB -1.497 27.062 28.738 -0.298 0.000 1.151 183 Q HN 0.470 nan 8.270 nan 0.000 0.417 184 P HA -0.101 nan 4.420 nan 0.000 0.264 184 P C -0.370 177.011 177.300 0.134 0.000 1.193 184 P CA 0.579 63.710 63.100 0.052 0.000 0.763 184 P CB 0.692 32.410 31.700 0.030 0.000 0.810 185 Q N 3.723 123.594 119.800 0.119 0.000 2.456 185 Q HA 0.375 4.715 4.340 -0.000 0.000 0.234 185 Q C 0.110 176.166 176.000 0.093 0.000 1.061 185 Q CA 0.074 55.997 55.803 0.201 0.000 0.896 185 Q CB 0.750 29.551 28.738 0.105 0.000 1.233 185 Q HN 0.532 nan 8.270 nan 0.000 0.506 186 M N 2.892 122.609 119.600 0.195 0.000 2.205 186 M HA 0.273 4.753 4.480 -0.000 0.000 0.344 186 M C -0.115 176.210 176.300 0.042 0.000 1.085 186 M CA -1.216 54.130 55.300 0.077 0.000 1.001 186 M CB 1.600 34.267 32.600 0.113 0.000 1.626 186 M HN 0.405 nan 8.290 nan 0.000 0.442 187 L N 3.365 124.532 121.223 -0.093 0.000 2.525 187 L HA 0.187 4.527 4.340 -0.000 0.000 0.278 187 L C 0.156 176.792 176.870 -0.391 0.000 1.218 187 L CA 0.761 55.485 54.840 -0.194 0.000 0.878 187 L CB 0.686 42.573 42.059 -0.287 0.000 1.127 187 L HN 0.859 nan 8.230 nan 0.000 0.492 188 A N 5.356 127.854 122.820 -0.538 0.000 3.165 188 A HA 0.249 4.569 4.320 -0.000 0.000 0.331 188 A C 0.622 177.804 177.584 -0.669 0.000 1.034 188 A CA -0.452 50.892 52.037 -1.155 0.000 0.906 188 A CB 0.147 18.509 19.000 -1.063 0.000 1.054 188 A HN 0.853 nan 8.150 nan 0.000 0.484 189 Q N 0.710 120.242 119.800 -0.447 0.000 2.134 189 Q HA 0.095 4.435 4.340 -0.000 0.000 0.195 189 Q C -1.692 174.186 176.000 -0.203 0.000 0.958 189 Q CA 0.675 56.269 55.803 -0.348 0.000 0.840 189 Q CB -0.625 27.794 28.738 -0.532 0.000 0.918 189 Q HN 0.476 nan 8.270 nan 0.000 0.467 190 P HA 0.141 nan 4.420 nan 0.000 0.269 190 P C -2.519 174.803 177.300 0.037 0.000 1.209 190 P CA -0.885 62.245 63.100 0.050 0.000 0.776 190 P CB 0.134 31.872 31.700 0.064 0.000 0.876 191 P HA 0.098 nan 4.420 nan 0.000 0.274 191 P C 0.218 177.529 177.300 0.018 0.000 1.231 191 P CA -0.031 63.084 63.100 0.024 0.000 0.790 191 P CB 0.243 32.015 31.700 0.120 0.000 0.951 192 Y N 0.080 120.498 120.300 0.198 0.000 2.403 192 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 192 Y C 2.404 178.388 175.900 0.140 0.000 1.143 192 Y CA 1.924 60.138 58.100 0.190 0.000 1.257 192 Y CB -1.116 37.529 38.460 0.309 0.000 0.984 192 Y HN 0.332 nan 8.280 nan 0.000 0.550 193 S N -0.957 114.918 115.700 0.292 0.000 2.453 193 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 193 S C 0.354 175.129 174.600 0.292 0.000 1.005 193 S CA 0.043 58.399 58.200 0.260 0.000 0.949 193 S CB -0.506 62.831 63.200 0.228 0.000 0.774 193 S HN 0.208 nan 8.310 nan 0.000 0.510 194 F N 4.576 124.570 119.950 0.073 0.000 2.404 194 F HA 0.392 4.919 4.527 -0.001 0.000 0.354 194 F C 0.748 176.540 175.800 -0.013 0.000 1.122 194 F CA -2.495 55.531 58.000 0.043 0.000 1.080 194 F CB 1.227 40.249 39.000 0.037 0.000 1.131 194 F HN 0.059 nan 8.300 nan 0.000 0.471 195 D N 4.802 125.160 120.400 -0.070 0.000 2.392 195 D HA -0.189 4.451 4.640 -0.000 0.000 0.228 195 D C 1.765 177.715 176.300 -0.584 0.000 1.003 195 D CA 0.601 54.423 54.000 -0.296 0.000 0.917 195 D CB -0.212 40.515 40.800 -0.122 0.000 0.890 195 D HN 0.535 nan 8.370 nan 0.000 0.532 196 L N 1.724 122.299 121.223 -1.079 0.000 2.079 196 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 196 L C 2.410 178.924 176.870 -0.593 0.000 1.081 196 L CA 2.118 56.439 54.840 -0.866 0.000 0.752 196 L CB -1.288 40.071 42.059 -1.168 0.000 0.896 196 L HN 0.236 nan 8.230 nan 0.000 0.433 197 S N -1.819 113.526 115.700 -0.593 0.000 2.423 197 S HA -0.227 4.243 4.470 -0.000 0.000 0.238 197 S C 1.933 176.023 174.600 -0.851 0.000 1.028 197 S CA 1.554 59.232 58.200 -0.869 0.000 1.000 197 S CB -1.416 61.494 63.200 -0.484 0.000 0.797 197 S HN 0.291 nan 8.310 nan 0.000 0.487 198 V N 1.877 121.443 119.914 -0.581 0.000 2.407 198 V HA -0.153 3.966 4.120 -0.000 0.000 0.248 198 V C 2.568 178.291 176.094 -0.619 0.000 1.055 198 V CA 2.168 63.985 62.300 -0.804 0.000 1.049 198 V CB -0.833 30.589 31.823 -0.668 0.000 0.662 198 V HN 0.591 nan 8.190 nan 0.000 0.455 199 M N -0.060 119.323 119.600 -0.361 0.000 2.346 199 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 199 M C 2.045 178.353 176.300 0.013 0.000 1.064 199 M CA 2.042 57.326 55.300 -0.028 0.000 1.083 199 M CB -0.112 32.530 32.600 0.071 0.000 1.399 199 M HN 0.689 nan 8.290 nan 0.000 0.435 200 Y N -1.605 118.703 120.300 0.012 0.000 2.343 200 Y HA 0.022 4.571 4.550 -0.000 0.000 0.294 200 Y C 2.128 178.112 175.900 0.139 0.000 1.122 200 Y CA 0.454 58.600 58.100 0.077 0.000 1.173 200 Y CB -1.860 36.645 38.460 0.074 0.000 1.077 200 Y HN 0.452 nan 8.280 nan 0.000 0.542 201 W N 1.701 123.111 121.300 0.183 0.000 2.443 201 W HA 0.199 4.858 4.660 -0.001 0.000 0.296 201 W C 2.013 178.657 176.519 0.209 0.000 1.202 201 W CA 0.912 58.448 57.345 0.317 0.000 1.312 201 W CB -0.970 28.722 29.460 0.386 0.000 1.120 201 W HN 0.157 nan 8.180 nan 0.000 0.536 202 A N 3.326 125.734 122.820 -0.686 0.000 1.859 202 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 202 A C 0.342 177.872 177.584 -0.089 0.000 1.198 202 A CA 2.579 54.277 52.037 -0.566 0.000 0.629 202 A CB -2.277 16.338 19.000 -0.642 0.000 0.830 202 A HN 0.279 nan 8.150 nan 0.000 0.446 203 P HA -0.075 nan 4.420 nan 0.000 0.217 203 P C 1.429 178.765 177.300 0.060 0.000 1.151 203 P CA 1.780 64.847 63.100 -0.055 0.000 0.828 203 P CB -0.443 31.180 31.700 -0.127 0.000 0.788 204 T N 1.448 116.087 114.554 0.142 0.000 2.607 204 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 204 T C 1.933 176.770 174.700 0.228 0.000 1.049 204 T CA 1.359 63.576 62.100 0.195 0.000 1.162 204 T CB -0.966 68.072 68.868 0.284 0.000 0.863 204 T HN 0.074 nan 8.240 nan 0.000 0.424 205 L N 0.555 121.983 121.223 0.342 0.000 2.275 205 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 205 L C 2.847 179.962 176.870 0.408 0.000 1.119 205 L CA 0.766 55.865 54.840 0.431 0.000 0.790 205 L CB -0.577 41.797 42.059 0.525 0.000 0.919 205 L HN 0.263 nan 8.230 nan 0.000 0.443 206 A N -0.463 122.535 122.820 0.296 0.000 2.067 206 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 206 A C 1.846 179.627 177.584 0.328 0.000 1.156 206 A CA 0.779 52.997 52.037 0.303 0.000 0.683 206 A CB -0.073 19.016 19.000 0.149 0.000 0.808 206 A HN 0.406 nan 8.150 nan 0.000 0.455 207 L N -1.306 119.986 121.223 0.116 0.000 3.014 207 L HA 0.308 4.647 4.340 -0.000 0.000 0.263 207 L C 1.268 177.881 176.870 -0.428 0.000 1.207 207 L CA 0.339 55.173 54.840 -0.009 0.000 1.017 207 L CB 0.363 42.409 42.059 -0.022 0.000 1.360 207 L HN 0.485 nan 8.230 nan 0.000 0.560 208 G N 0.367 108.573 108.800 -0.990 0.000 2.198 208 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 208 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 208 G C 0.555 175.084 174.900 -0.619 0.000 1.025 208 G CA 0.135 44.252 45.100 -1.640 0.000 0.769 208 G HN 0.512 nan 8.290 nan 0.000 0.507 209 G N -1.383 107.368 108.800 -0.082 0.000 2.509 209 G HA2 0.694 4.654 3.960 -0.000 0.000 0.269 209 G HA3 0.694 4.654 3.960 -0.000 0.000 0.269 209 G C -0.089 175.069 174.900 0.430 0.000 1.416 209 G CA 0.474 45.692 45.100 0.196 0.000 1.052 209 G HN 0.771 nan 8.290 nan 0.000 0.542 210 T N 0.029 114.786 114.554 0.338 0.000 2.893 210 T HA 0.538 4.888 4.350 -0.000 0.000 0.293 210 T C -0.441 174.300 174.700 0.069 0.000 1.027 210 T CA -0.262 61.929 62.100 0.153 0.000 0.988 210 T CB 1.603 70.479 68.868 0.014 0.000 1.043 210 T HN 0.310 nan 8.240 nan 0.000 0.461 211 L N 2.312 123.468 121.223 -0.113 0.000 2.325 211 L HA 0.604 4.943 4.340 -0.000 0.000 0.278 211 L C -0.957 175.607 176.870 -0.510 0.000 1.023 211 L CA -0.849 53.907 54.840 -0.141 0.000 0.811 211 L CB 1.052 43.085 42.059 -0.043 0.000 1.249 211 L HN 0.628 nan 8.230 nan 0.000 0.431 212 F N 2.026 121.778 119.950 -0.329 0.000 2.359 212 F HA 0.530 5.057 4.527 -0.000 0.000 0.370 212 F C 0.647 176.219 175.800 -0.380 0.000 1.077 212 F CA -0.514 57.279 58.000 -0.345 0.000 1.136 212 F CB 1.177 40.043 39.000 -0.224 0.000 1.387 212 F HN 0.489 nan 8.300 nan 0.000 0.468 213 A N 3.624 126.213 122.820 -0.385 0.000 2.257 213 A HA 0.875 5.194 4.320 -0.000 0.000 0.289 213 A C -0.719 176.770 177.584 -0.159 0.000 1.095 213 A CA -0.445 51.426 52.037 -0.276 0.000 0.836 213 A CB 0.732 19.583 19.000 -0.248 0.000 1.111 213 A HN 0.696 nan 8.150 nan 0.000 0.497 214 L N 1.141 122.301 121.223 -0.105 0.000 2.362 214 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 214 L C -2.148 174.701 176.870 -0.035 0.000 1.002 214 L CA -1.880 52.921 54.840 -0.066 0.000 0.818 214 L CB 2.066 44.079 42.059 -0.076 0.000 1.298 214 L HN 0.518 nan 8.230 nan 0.000 0.420 215 P HA 0.073 nan 4.420 nan 0.000 0.271 215 P C -0.197 177.094 177.300 -0.015 0.000 1.216 215 P CA -0.512 62.583 63.100 -0.009 0.000 0.776 215 P CB 0.714 32.409 31.700 -0.008 0.000 0.881 216 K N 2.224 122.620 120.400 -0.008 0.000 2.360 216 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 216 K C 0.983 177.604 176.600 0.035 0.000 1.046 216 K CA 1.145 57.437 56.287 0.010 0.000 0.945 216 K CB -0.183 32.300 32.500 -0.027 0.000 0.750 216 K HN 0.372 nan 8.250 nan 0.000 0.464 217 E N 1.192 121.395 120.200 0.005 0.000 2.502 217 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 217 E C 1.713 178.287 176.600 -0.044 0.000 1.062 217 E CA 0.333 56.729 56.400 -0.006 0.000 0.867 217 E CB -0.123 29.573 29.700 -0.008 0.000 0.888 217 E HN 0.406 nan 8.360 nan 0.000 0.510 218 L N 0.408 121.597 121.223 -0.057 0.000 2.202 218 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 218 L C 2.336 179.103 176.870 -0.171 0.000 1.083 218 L CA 0.182 54.964 54.840 -0.097 0.000 0.790 218 L CB 0.028 42.038 42.059 -0.081 0.000 0.942 218 L HN 0.005 nan 8.230 nan 0.000 0.452 219 V N 0.073 119.893 119.914 -0.157 0.000 3.026 219 V HA -0.241 3.879 4.120 -0.000 0.000 0.265 219 V C 2.333 178.163 176.094 -0.439 0.000 1.121 219 V CA 1.522 63.679 62.300 -0.239 0.000 1.142 219 V CB -0.055 31.698 31.823 -0.117 0.000 0.730 219 V HN 0.443 nan 8.190 nan 0.000 0.503 220 A N -0.487 122.122 122.820 -0.352 0.000 1.898 220 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 220 A C 1.309 178.609 177.584 -0.474 0.000 1.183 220 A CA 1.147 52.958 52.037 -0.377 0.000 0.622 220 A CB -0.177 18.697 19.000 -0.210 0.000 0.824 220 A HN 0.578 nan 8.150 nan 0.000 0.444 221 D N -1.428 118.754 120.400 -0.364 0.000 2.427 221 D HA 0.477 5.117 4.640 -0.000 0.000 0.226 221 D C 0.191 176.359 176.300 -0.219 0.000 1.076 221 D CA -0.619 53.243 54.000 -0.230 0.000 0.849 221 D CB 0.257 40.994 40.800 -0.104 0.000 1.052 221 D HN 0.111 nan 8.370 nan 0.000 0.515 222 F N 2.415 122.350 119.950 -0.024 0.000 2.128 222 F HA 0.062 4.588 4.527 -0.000 0.000 0.295 222 F C 2.447 178.253 175.800 0.010 0.000 1.100 222 F CA 0.725 58.700 58.000 -0.043 0.000 1.260 222 F CB -0.193 38.850 39.000 0.072 0.000 1.009 222 F HN 0.356 nan 8.300 nan 0.000 0.476 223 K N 0.049 120.611 120.400 0.269 0.000 2.103 223 K HA -0.272 4.048 4.320 -0.000 0.000 0.207 223 K C 2.158 178.852 176.600 0.157 0.000 1.048 223 K CA 1.569 57.990 56.287 0.225 0.000 0.930 223 K CB -0.120 32.476 32.500 0.160 0.000 0.716 223 K HN 0.134 nan 8.250 nan 0.000 0.444 224 Q N 0.721 120.567 119.800 0.076 0.000 2.172 224 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 224 Q C 1.835 177.837 176.000 0.004 0.000 0.964 224 Q CA 0.859 56.685 55.803 0.040 0.000 0.855 224 Q CB -0.208 28.535 28.738 0.008 0.000 0.918 224 Q HN 0.292 nan 8.270 nan 0.000 0.444 225 L N -0.502 120.664 121.223 -0.096 0.000 2.042 225 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 225 L C 1.580 178.340 176.870 -0.183 0.000 1.076 225 L CA 1.868 56.568 54.840 -0.234 0.000 0.749 225 L CB -0.646 41.127 42.059 -0.477 0.000 0.893 225 L HN 0.243 nan 8.230 nan 0.000 0.432 226 F N -1.120 118.925 119.950 0.158 0.000 2.335 226 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 226 F C 2.389 178.298 175.800 0.182 0.000 1.091 226 F CA 1.123 59.238 58.000 0.190 0.000 1.399 226 F CB -1.496 37.601 39.000 0.161 0.000 1.067 226 F HN -0.028 nan 8.300 nan 0.000 0.520 227 T N -0.635 114.087 114.554 0.279 0.000 2.635 227 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 227 T C 2.073 176.865 174.700 0.154 0.000 1.040 227 T CA 2.282 64.497 62.100 0.191 0.000 1.156 227 T CB -0.714 68.233 68.868 0.132 0.000 0.863 227 T HN 0.226 nan 8.240 nan 0.000 0.430 228 T N 1.984 116.604 114.554 0.109 0.000 2.684 228 T HA -0.026 4.323 4.350 -0.000 0.000 0.267 228 T C 2.003 176.764 174.700 0.102 0.000 1.036 228 T CA 1.124 63.271 62.100 0.077 0.000 1.148 228 T CB -0.514 68.373 68.868 0.031 0.000 0.863 228 T HN 0.305 nan 8.240 nan 0.000 0.436 229 I N 1.361 122.018 120.570 0.145 0.000 2.264 229 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 229 I C 2.825 179.074 176.117 0.220 0.000 1.111 229 I CA 1.124 62.534 61.300 0.185 0.000 1.382 229 I CB -0.438 37.741 38.000 0.298 0.000 1.060 229 I HN 0.192 nan 8.210 nan 0.000 0.418 230 A N 0.092 123.072 122.820 0.267 0.000 1.978 230 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 230 A C 2.171 179.835 177.584 0.135 0.000 1.170 230 A CA 1.571 53.750 52.037 0.236 0.000 0.636 230 A CB -0.591 18.552 19.000 0.238 0.000 0.810 230 A HN 0.509 nan 8.150 nan 0.000 0.448 231 Q N -0.531 119.331 119.800 0.102 0.000 2.500 231 Q HA 0.141 4.480 4.340 -0.000 0.000 0.213 231 Q C -0.178 175.840 176.000 0.030 0.000 0.974 231 Q CA 0.185 56.024 55.803 0.061 0.000 0.918 231 Q CB -0.224 28.547 28.738 0.056 0.000 0.980 231 Q HN 0.612 nan 8.270 nan 0.000 0.505 232 L N 2.615 123.846 121.223 0.014 0.000 2.312 232 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 232 L C -1.868 174.883 176.870 -0.199 0.000 1.070 232 L CA -2.005 52.782 54.840 -0.088 0.000 0.805 232 L CB 0.705 42.700 42.059 -0.106 0.000 1.174 232 L HN -0.106 nan 8.230 nan 0.000 0.434 233 P HA 0.056 nan 4.420 nan 0.000 0.218 233 P C -0.404 176.585 177.300 -0.518 0.000 1.793 233 P CA -0.082 62.840 63.100 -0.297 0.000 0.941 233 P CB -0.213 31.381 31.700 -0.178 0.000 1.919 234 V N -1.599 118.032 119.914 -0.471 0.000 2.465 234 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 234 V C 1.442 177.401 176.094 -0.225 0.000 1.045 234 V CA -0.008 62.018 62.300 -0.458 0.000 0.938 234 V CB 1.105 32.705 31.823 -0.373 0.000 0.986 234 V HN 0.184 nan 8.190 nan 0.000 0.467 235 G N 4.443 113.135 108.800 -0.179 0.000 2.494 235 G HA2 0.232 4.192 3.960 -0.000 0.000 0.216 235 G HA3 0.232 4.192 3.960 -0.000 0.000 0.216 235 G C 0.493 175.295 174.900 -0.164 0.000 1.140 235 G CA 0.142 45.171 45.100 -0.118 0.000 0.801 235 G HN 0.674 nan 8.290 nan 0.000 0.536 236 I N -0.612 119.843 120.570 -0.191 0.000 2.545 236 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 236 I C -1.269 174.743 176.117 -0.175 0.000 1.040 236 I CA -1.050 60.083 61.300 -0.279 0.000 1.068 236 I CB 2.595 40.391 38.000 -0.339 0.000 1.251 236 I HN 0.023 nan 8.210 nan 0.000 0.424 237 W N 6.297 127.326 121.300 -0.451 0.000 2.361 237 W HA 0.502 5.162 4.660 -0.000 0.000 0.314 237 W C -1.394 175.049 176.519 -0.127 0.000 1.041 237 W CA -0.431 56.787 57.345 -0.211 0.000 1.241 237 W CB 1.905 31.242 29.460 -0.205 0.000 1.279 237 W HN 0.381 nan 8.180 nan 0.000 0.436 238 T N 4.674 119.270 114.554 0.070 0.000 2.815 238 T HA 0.440 4.789 4.350 -0.000 0.000 0.289 238 T C -0.135 174.678 174.700 0.188 0.000 1.000 238 T CA -0.248 61.969 62.100 0.196 0.000 0.958 238 T CB 1.432 70.441 68.868 0.235 0.000 0.944 238 T HN 0.405 nan 8.240 nan 0.000 0.442 239 S N 1.907 117.850 115.700 0.406 0.000 2.672 239 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 239 S C -0.218 174.762 174.600 0.633 0.000 1.171 239 S CA -0.873 57.607 58.200 0.467 0.000 0.817 239 S CB 1.057 64.688 63.200 0.718 0.000 1.150 239 S HN 0.701 nan 8.310 nan 0.000 0.478 240 T N -0.560 114.330 114.554 0.560 0.000 2.882 240 T HA 0.508 4.857 4.350 -0.000 0.000 0.287 240 T C -2.008 172.956 174.700 0.440 0.000 1.014 240 T CA -1.357 61.035 62.100 0.487 0.000 1.049 240 T CB 0.364 69.459 68.868 0.378 0.000 1.001 240 T HN 0.361 nan 8.240 nan 0.000 0.525 241 P HA -0.104 nan 4.420 nan 0.000 0.216 241 P C 1.864 179.104 177.300 -0.100 0.000 1.153 241 P CA 1.050 63.973 63.100 -0.295 0.000 0.858 241 P CB -0.144 31.392 31.700 -0.273 0.000 0.789 242 S N -1.727 113.999 115.700 0.044 0.000 2.383 242 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 242 S C 1.613 176.298 174.600 0.141 0.000 1.030 242 S CA 0.966 59.202 58.200 0.060 0.000 1.002 242 S CB -1.100 62.148 63.200 0.080 0.000 0.829 242 S HN 0.129 nan 8.310 nan 0.000 0.467 243 F N 1.932 121.979 119.950 0.162 0.000 2.171 243 F HA -0.104 4.422 4.527 -0.000 0.000 0.300 243 F C 2.242 178.193 175.800 0.252 0.000 1.090 243 F CA 1.023 59.187 58.000 0.274 0.000 1.293 243 F CB -0.366 38.862 39.000 0.380 0.000 1.013 243 F HN 0.210 nan 8.300 nan 0.000 0.486 244 A N -0.120 122.831 122.820 0.217 0.000 1.933 244 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 244 A C 1.914 179.259 177.584 -0.398 0.000 1.175 244 A CA 1.927 53.875 52.037 -0.148 0.000 0.628 244 A CB -0.902 18.052 19.000 -0.077 0.000 0.814 244 A HN 0.398 nan 8.150 nan 0.000 0.444 245 D N -0.404 119.836 120.400 -0.266 0.000 2.182 245 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 245 D C 1.951 178.058 176.300 -0.322 0.000 0.986 245 D CA 1.292 55.135 54.000 -0.261 0.000 0.847 245 D CB -0.281 40.411 40.800 -0.180 0.000 0.942 245 D HN 0.502 nan 8.370 nan 0.000 0.467 246 M N 0.083 119.467 119.600 -0.361 0.000 2.288 246 M HA -0.003 4.476 4.480 -0.000 0.000 0.266 246 M C 2.232 178.059 176.300 -0.788 0.000 1.072 246 M CA 0.741 55.799 55.300 -0.404 0.000 1.132 246 M CB -0.007 32.426 32.600 -0.277 0.000 1.386 246 M HN -0.065 nan 8.290 nan 0.000 0.432 247 A N -0.086 121.961 122.820 -1.290 0.000 2.019 247 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 247 A C 2.011 178.876 177.584 -1.198 0.000 1.164 247 A CA 1.371 52.117 52.037 -2.151 0.000 0.644 247 A CB -0.525 17.106 19.000 -2.282 0.000 0.805 247 A HN 0.429 nan 8.150 nan 0.000 0.449 248 M N -0.564 118.616 119.600 -0.700 0.000 2.476 248 M HA 0.132 4.611 4.480 -0.000 0.000 0.262 248 M C 1.456 177.650 176.300 -0.176 0.000 1.079 248 M CA 0.828 55.984 55.300 -0.240 0.000 1.104 248 M CB -0.336 32.166 32.600 -0.164 0.000 1.409 248 M HN 0.391 nan 8.290 nan 0.000 0.467 249 L N -1.525 119.549 121.223 -0.248 0.000 2.376 249 L HA -0.004 4.335 4.340 -0.000 0.000 0.219 249 L C 1.158 177.992 176.870 -0.060 0.000 1.133 249 L CA 0.040 54.804 54.840 -0.127 0.000 0.816 249 L CB -0.547 41.445 42.059 -0.112 0.000 0.933 249 L HN 0.159 nan 8.230 nan 0.000 0.449 250 S N 0.179 115.827 115.700 -0.086 0.000 2.508 250 S HA 0.129 4.599 4.470 -0.000 0.000 0.284 250 S C 0.487 175.127 174.600 0.067 0.000 1.192 250 S CA -0.775 57.446 58.200 0.035 0.000 1.070 250 S CB 1.197 64.458 63.200 0.101 0.000 1.004 250 S HN 0.328 nan 8.310 nan 0.000 0.493 251 D N 2.475 122.917 120.400 0.070 0.000 2.339 251 D HA 0.071 4.711 4.640 -0.000 0.000 0.217 251 D C 0.475 176.815 176.300 0.067 0.000 1.050 251 D CA 0.033 54.064 54.000 0.052 0.000 0.856 251 D CB -0.051 40.762 40.800 0.021 0.000 0.922 251 D HN 0.501 nan 8.370 nan 0.000 0.518 252 D N -0.258 120.216 120.400 0.124 0.000 2.363 252 D HA -0.056 4.583 4.640 -0.000 0.000 0.220 252 D C -0.337 176.100 176.300 0.228 0.000 0.994 252 D CA 0.212 54.305 54.000 0.155 0.000 0.890 252 D CB -0.074 40.844 40.800 0.196 0.000 0.906 252 D HN 0.222 nan 8.370 nan 0.000 0.530 253 F N 2.752 122.734 119.950 0.053 0.000 2.499 253 F HA 0.238 4.765 4.527 -0.000 0.000 0.353 253 F C 0.021 175.841 175.800 0.033 0.000 1.196 253 F CA -0.974 57.083 58.000 0.095 0.000 1.244 253 F CB -0.219 38.749 39.000 -0.052 0.000 1.577 253 F HN -0.008 nan 8.300 nan 0.000 0.614 254 C N 2.056 121.137 119.300 -0.366 0.000 3.275 254 C HA 0.277 4.737 4.460 -0.000 0.000 0.340 254 C C 1.076 175.478 174.990 -0.979 0.000 1.366 254 C CA -0.802 57.636 59.018 -0.968 0.000 1.227 254 C CB 1.219 28.654 27.740 -0.508 0.000 1.512 254 C HN 0.737 nan 8.230 nan 0.000 0.461 255 Q N 1.017 120.120 119.800 -1.161 0.000 2.084 255 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 255 Q C 2.187 178.049 176.000 -0.230 0.000 0.978 255 Q CA 2.466 57.929 55.803 -0.568 0.000 0.844 255 Q CB -0.234 28.262 28.738 -0.404 0.000 0.898 255 Q HN 1.006 nan 8.270 nan 0.000 0.426 256 A N 1.081 123.769 122.820 -0.220 0.000 1.917 256 A HA -0.205 4.114 4.320 -0.000 0.000 0.219 256 A C 1.950 179.495 177.584 -0.065 0.000 1.182 256 A CA 1.758 53.727 52.037 -0.114 0.000 0.633 256 A CB -0.330 18.608 19.000 -0.104 0.000 0.819 256 A HN 0.201 nan 8.150 nan 0.000 0.448 257 K N -1.367 118.994 120.400 -0.065 0.000 2.243 257 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 257 K C 0.493 177.122 176.600 0.049 0.000 1.051 257 K CA 0.595 56.885 56.287 0.005 0.000 0.970 257 K CB -0.023 32.497 32.500 0.034 0.000 0.755 257 K HN 0.522 nan 8.250 nan 0.000 0.465 258 M N 1.961 121.596 119.600 0.058 0.000 2.488 258 M HA 0.133 4.612 4.480 -0.000 0.000 0.204 258 M C -1.911 174.472 176.300 0.138 0.000 0.969 258 M CA -1.461 53.928 55.300 0.149 0.000 0.720 258 M CB 1.799 34.587 32.600 0.313 0.000 1.427 258 M HN -0.198 nan 8.290 nan 0.000 0.427 259 P HA 0.031 nan 4.420 nan 0.000 0.221 259 P C 1.091 178.412 177.300 0.035 0.000 1.155 259 P CA 0.921 64.046 63.100 0.041 0.000 0.812 259 P CB 0.183 31.890 31.700 0.013 0.000 0.801 260 A N -0.100 122.728 122.820 0.013 0.000 2.070 260 A HA -0.060 4.259 4.320 -0.000 0.000 0.220 260 A C 1.223 178.792 177.584 -0.025 0.000 1.159 260 A CA 0.418 52.448 52.037 -0.012 0.000 0.656 260 A CB -1.308 17.663 19.000 -0.048 0.000 0.800 260 A HN 0.187 nan 8.150 nan 0.000 0.453 261 L N 1.909 123.120 121.223 -0.019 0.000 2.456 261 L HA 0.209 4.549 4.340 -0.000 0.000 0.277 261 L C 1.364 178.137 176.870 -0.162 0.000 1.124 261 L CA 1.420 56.179 54.840 -0.134 0.000 0.880 261 L CB 0.258 42.195 42.059 -0.204 0.000 1.192 261 L HN 0.411 nan 8.230 nan 0.000 0.463 262 T N 0.272 114.725 114.554 -0.169 0.000 3.019 262 T HA 0.243 4.593 4.350 -0.000 0.000 0.247 262 T C 0.419 174.925 174.700 -0.323 0.000 0.992 262 T CA 0.001 62.015 62.100 -0.143 0.000 1.036 262 T CB -0.046 68.819 68.868 -0.005 0.000 1.063 262 T HN 0.523 nan 8.240 nan 0.000 0.476 263 H N -0.033 118.826 119.070 -0.352 0.000 2.492 263 H HA 0.656 5.211 4.556 -0.000 0.000 0.345 263 H C -1.501 173.417 175.328 -0.684 0.000 1.136 263 H CA -1.293 54.541 56.048 -0.357 0.000 1.202 263 H CB 0.925 30.517 29.762 -0.284 0.000 1.524 263 H HN 0.194 nan 8.280 nan 0.000 0.506 264 F N 2.046 121.869 119.950 -0.212 0.000 2.467 264 F HA 0.319 4.846 4.527 -0.001 0.000 0.336 264 F C -0.869 174.793 175.800 -0.229 0.000 1.123 264 F CA -0.829 56.946 58.000 -0.374 0.000 0.964 264 F CB 0.991 39.646 39.000 -0.576 0.000 1.136 264 F HN 0.422 nan 8.300 nan 0.000 0.447 265 Y N 3.526 123.766 120.300 -0.100 0.000 2.334 265 Y HA 0.504 5.054 4.550 -0.000 0.000 0.336 265 Y C -0.784 175.046 175.900 -0.116 0.000 0.960 265 Y CA -2.002 56.084 58.100 -0.023 0.000 1.164 265 Y CB 0.546 39.141 38.460 0.225 0.000 1.155 265 Y HN 0.318 nan 8.280 nan 0.000 0.478 266 F N 2.140 122.346 119.950 0.427 0.000 2.480 266 F HA 0.579 5.106 4.527 -0.001 0.000 0.329 266 F C 0.001 175.960 175.800 0.266 0.000 1.091 266 F CA -1.074 57.118 58.000 0.319 0.000 0.972 266 F CB 1.870 41.004 39.000 0.223 0.000 1.150 266 F HN 0.363 nan 8.300 nan 0.000 0.467 267 D N -0.428 120.241 120.400 0.447 0.000 2.648 267 D HA 0.500 5.140 4.640 -0.000 0.000 0.244 267 D C 0.336 176.800 176.300 0.273 0.000 1.244 267 D CA 0.470 54.651 54.000 0.301 0.000 0.772 267 D CB 1.957 42.900 40.800 0.238 0.000 1.379 267 D HN 0.643 nan 8.370 nan 0.000 0.428 268 G N 1.800 110.729 108.800 0.216 0.000 2.391 268 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.204 268 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.204 268 G C -0.080 174.927 174.900 0.178 0.000 1.012 268 G CA 0.588 45.842 45.100 0.258 0.000 0.651 268 G HN 0.868 nan 8.290 nan 0.000 0.494 269 E N 0.034 120.311 120.200 0.129 0.000 2.423 269 E HA 0.578 4.928 4.350 -0.000 0.000 0.280 269 E C -0.561 176.028 176.600 -0.018 0.000 1.030 269 E CA -0.824 55.606 56.400 0.050 0.000 0.812 269 E CB 0.995 30.740 29.700 0.074 0.000 1.313 269 E HN 0.184 nan 8.360 nan 0.000 0.456 270 E N 0.873 121.022 120.200 -0.085 0.000 2.765 270 E HA -0.049 4.301 4.350 -0.000 0.000 0.256 270 E C -0.943 175.625 176.600 -0.054 0.000 0.935 270 E CA -0.068 56.280 56.400 -0.087 0.000 0.954 270 E CB 0.356 30.048 29.700 -0.013 0.000 0.908 270 E HN 0.418 nan 8.360 nan 0.000 0.500 271 L N 5.612 126.804 121.223 -0.052 0.000 2.268 271 L HA 0.248 4.588 4.340 -0.000 0.000 0.289 271 L C -0.212 176.613 176.870 -0.075 0.000 1.064 271 L CA 0.148 54.925 54.840 -0.103 0.000 0.824 271 L CB 0.982 42.994 42.059 -0.078 0.000 1.202 271 L HN 0.480 nan 8.230 nan 0.000 0.433 272 T N 3.573 118.069 114.554 -0.098 0.000 2.926 272 T HA 0.093 4.442 4.350 -0.000 0.000 0.307 272 T C 1.564 176.227 174.700 -0.061 0.000 1.059 272 T CA -0.148 61.914 62.100 -0.062 0.000 1.122 272 T CB 1.173 69.994 68.868 -0.079 0.000 0.972 272 T HN 0.489 nan 8.240 nan 0.000 0.545 273 V N 3.454 123.355 119.914 -0.023 0.000 2.255 273 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 273 V C 2.629 178.703 176.094 -0.033 0.000 1.051 273 V CA 2.314 64.607 62.300 -0.012 0.000 1.018 273 V CB -0.855 30.976 31.823 0.015 0.000 0.641 273 V HN 0.973 nan 8.190 nan 0.000 0.445 274 S N -0.289 115.388 115.700 -0.040 0.000 2.374 274 S HA -0.258 4.212 4.470 -0.000 0.000 0.227 274 S C 2.018 176.569 174.600 -0.082 0.000 1.037 274 S CA 2.060 60.231 58.200 -0.048 0.000 1.024 274 S CB -0.637 62.535 63.200 -0.047 0.000 0.861 274 S HN 0.708 nan 8.310 nan 0.000 0.456 275 T N 2.518 116.997 114.554 -0.126 0.000 2.684 275 T HA -0.092 4.257 4.350 -0.000 0.000 0.267 275 T C 2.203 176.769 174.700 -0.223 0.000 1.036 275 T CA 1.374 63.357 62.100 -0.195 0.000 1.148 275 T CB -0.645 68.061 68.868 -0.270 0.000 0.863 275 T HN 0.512 nan 8.240 nan 0.000 0.436 276 A N 1.521 124.216 122.820 -0.208 0.000 1.940 276 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 276 A C 2.298 179.773 177.584 -0.182 0.000 1.176 276 A CA 1.881 53.768 52.037 -0.250 0.000 0.631 276 A CB -0.585 18.321 19.000 -0.157 0.000 0.814 276 A HN 0.449 nan 8.150 nan 0.000 0.446 277 R N -0.157 120.316 120.500 -0.045 0.000 2.062 277 R HA -0.099 4.240 4.340 -0.000 0.000 0.229 277 R C 2.043 178.359 176.300 0.027 0.000 1.128 277 R CA 1.683 57.816 56.100 0.056 0.000 0.960 277 R CB -0.271 30.055 30.300 0.043 0.000 0.855 277 R HN 0.485 nan 8.270 nan 0.000 0.432 278 K N 0.530 120.909 120.400 -0.035 0.000 2.103 278 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 278 K C 2.155 178.731 176.600 -0.040 0.000 1.048 278 K CA 1.293 57.560 56.287 -0.034 0.000 0.930 278 K CB -0.141 32.326 32.500 -0.056 0.000 0.716 278 K HN 0.220 nan 8.250 nan 0.000 0.444 279 L N -0.193 120.953 121.223 -0.128 0.000 2.017 279 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 279 L C 2.159 178.988 176.870 -0.068 0.000 1.073 279 L CA 1.334 56.053 54.840 -0.202 0.000 0.745 279 L CB -0.270 41.507 42.059 -0.470 0.000 0.894 279 L HN 0.138 nan 8.230 nan 0.000 0.432 280 F N 0.496 120.437 119.950 -0.014 0.000 2.216 280 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 280 F C 2.456 178.249 175.800 -0.012 0.000 1.085 280 F CA 1.036 59.041 58.000 0.008 0.000 1.326 280 F CB -0.562 38.433 39.000 -0.009 0.000 1.027 280 F HN 0.124 nan 8.300 nan 0.000 0.497 281 E N -0.323 119.965 120.200 0.147 0.000 2.051 281 E HA -0.183 4.166 4.350 -0.000 0.000 0.192 281 E C 2.297 178.878 176.600 -0.033 0.000 0.991 281 E CA 1.069 57.493 56.400 0.041 0.000 0.799 281 E CB -0.027 29.679 29.700 0.010 0.000 0.748 281 E HN 0.133 nan 8.360 nan 0.000 0.449 282 R N -0.530 119.934 120.500 -0.061 0.000 2.189 282 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 282 R C 0.141 176.115 176.300 -0.542 0.000 1.074 282 R CA 0.677 56.615 56.100 -0.270 0.000 0.991 282 R CB 0.142 30.301 30.300 -0.235 0.000 0.883 282 R HN 0.144 nan 8.270 nan 0.000 0.457 283 F N -0.233 119.664 119.950 -0.089 0.000 2.794 283 F HA 0.306 4.833 4.527 -0.000 0.000 0.353 283 F C -1.754 174.105 175.800 0.098 0.000 1.371 283 F CA -2.056 55.930 58.000 -0.024 0.000 1.173 283 F CB 1.884 40.886 39.000 0.004 0.000 1.693 283 F HN -0.182 nan 8.300 nan 0.000 0.606 284 P HA -0.159 nan 4.420 nan 0.000 0.216 284 P C 1.378 178.763 177.300 0.142 0.000 1.153 284 P CA 1.474 64.649 63.100 0.125 0.000 0.858 284 P CB 0.320 32.032 31.700 0.019 0.000 0.789 285 S N -1.691 114.090 115.700 0.135 0.000 2.575 285 S HA 0.331 4.801 4.470 -0.000 0.000 0.215 285 S C 0.850 175.521 174.600 0.119 0.000 0.966 285 S CA -0.220 58.036 58.200 0.093 0.000 0.911 285 S CB -0.397 62.833 63.200 0.050 0.000 0.780 285 S HN 0.119 nan 8.310 nan 0.000 0.514 286 A N 2.073 125.029 122.820 0.227 0.000 2.316 286 A HA 0.550 4.869 4.320 -0.000 0.000 0.284 286 A C 0.094 177.792 177.584 0.190 0.000 1.115 286 A CA -0.489 51.639 52.037 0.152 0.000 0.812 286 A CB 0.457 19.590 19.000 0.222 0.000 1.064 286 A HN 0.086 nan 8.150 nan 0.000 0.489 287 K N 1.209 121.607 120.400 -0.004 0.000 2.118 287 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 287 K C -0.830 175.855 176.600 0.143 0.000 0.991 287 K CA -0.022 56.304 56.287 0.065 0.000 0.916 287 K CB 1.149 33.600 32.500 -0.081 0.000 1.041 287 K HN 0.584 nan 8.250 nan 0.000 0.455 288 I N 3.172 123.839 120.570 0.162 0.000 2.447 288 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 288 I C -0.755 175.459 176.117 0.162 0.000 1.023 288 I CA -1.000 60.384 61.300 0.140 0.000 1.083 288 I CB 1.383 39.353 38.000 -0.050 0.000 1.245 288 I HN 0.280 nan 8.210 nan 0.000 0.434 289 I N 5.853 126.538 120.570 0.192 0.000 2.378 289 I HA 0.309 4.478 4.170 -0.000 0.000 0.291 289 I C 0.008 176.215 176.117 0.150 0.000 0.992 289 I CA -0.324 61.021 61.300 0.075 0.000 1.154 289 I CB 1.433 39.359 38.000 -0.123 0.000 1.315 289 I HN 0.428 nan 8.210 nan 0.000 0.448 290 N N 4.794 123.565 118.700 0.119 0.000 2.455 290 N HA 0.760 5.500 4.740 -0.000 0.000 0.280 290 N C -1.158 174.441 175.510 0.148 0.000 1.055 290 N CA -0.257 52.901 53.050 0.180 0.000 0.961 290 N CB 1.411 39.984 38.487 0.144 0.000 1.121 290 N HN 0.696 nan 8.380 nan 0.000 0.476 291 A N 3.088 126.050 122.820 0.237 0.000 2.414 291 A HA 0.534 4.854 4.320 -0.000 0.000 0.306 291 A C -1.809 175.973 177.584 0.331 0.000 1.054 291 A CA -0.632 51.589 52.037 0.308 0.000 0.724 291 A CB 0.870 20.118 19.000 0.413 0.000 1.267 291 A HN 0.696 nan 8.150 nan 0.000 0.418 292 Y N 1.009 121.422 120.300 0.189 0.000 2.446 292 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 292 Y C 0.051 176.034 175.900 0.139 0.000 0.984 292 Y CA 0.106 58.284 58.100 0.129 0.000 1.058 292 Y CB 2.025 40.543 38.460 0.096 0.000 1.220 292 Y HN 1.367 nan 8.280 nan 0.000 0.455 293 G N 5.422 113.746 108.800 -0.793 0.000 2.404 293 G HA2 0.358 4.317 3.960 -0.000 0.000 0.298 293 G HA3 0.358 4.317 3.960 -0.000 0.000 0.298 293 G C -3.572 171.060 174.900 -0.446 0.000 1.577 293 G CA -1.220 43.451 45.100 -0.715 0.000 0.847 293 G HN 0.466 nan 8.290 nan 0.000 0.598 294 P HA 0.303 nan 4.420 nan 0.000 0.286 294 P C 0.941 178.173 177.300 -0.114 0.000 1.261 294 P CA -0.184 62.856 63.100 -0.100 0.000 0.821 294 P CB 1.711 33.436 31.700 0.042 0.000 1.013 295 T N 1.362 115.891 114.554 -0.042 0.000 2.721 295 T HA -0.193 4.156 4.350 -0.000 0.000 0.268 295 T C 1.237 175.861 174.700 -0.126 0.000 1.038 295 T CA 1.889 63.964 62.100 -0.043 0.000 1.145 295 T CB -0.544 68.364 68.868 0.065 0.000 0.858 295 T HN 0.543 nan 8.240 nan 0.000 0.459 296 E N 0.883 120.945 120.200 -0.231 0.000 2.455 296 E HA 0.051 4.401 4.350 -0.000 0.000 0.202 296 E C 1.315 177.690 176.600 -0.374 0.000 1.045 296 E CA 0.812 56.950 56.400 -0.437 0.000 0.872 296 E CB -0.112 28.890 29.700 -1.163 0.000 0.792 296 E HN 0.531 nan 8.360 nan 0.000 0.542 297 A N -0.180 122.481 122.820 -0.266 0.000 2.585 297 A HA 0.256 4.576 4.320 -0.000 0.000 0.281 297 A C -0.117 177.379 177.584 -0.147 0.000 0.945 297 A CA -0.215 51.717 52.037 -0.174 0.000 1.031 297 A CB -0.166 18.759 19.000 -0.125 0.000 1.221 297 A HN -0.005 nan 8.150 nan 0.000 0.496 298 T N -0.420 114.028 114.554 -0.176 0.000 3.389 298 T HA -0.147 4.202 4.350 -0.000 0.000 0.422 298 T C 1.071 175.536 174.700 -0.392 0.000 0.767 298 T CA 0.823 62.785 62.100 -0.231 0.000 2.199 298 T CB -2.467 66.313 68.868 -0.147 0.000 1.700 298 T HN 1.619 nan 8.240 nan 0.000 0.698 299 V N -3.199 116.490 119.914 -0.374 0.000 0.542 299 V HA -0.301 3.819 4.120 -0.000 0.000 0.092 299 V C 0.939 176.895 176.094 -0.230 0.000 2.107 299 V CA 2.006 64.026 62.300 -0.467 0.000 3.514 299 V CB -1.686 29.484 31.823 -1.088 0.000 0.805 299 V HN 2.363 nan 8.190 nan 0.000 0.840 300 A N -0.708 122.069 122.820 -0.073 0.000 2.549 300 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 300 A C -0.514 177.132 177.584 0.103 0.000 1.061 300 A CA 0.081 52.214 52.037 0.160 0.000 0.690 300 A CB 1.937 21.248 19.000 0.519 0.000 1.287 300 A HN 1.655 nan 8.150 nan 0.000 0.402 301 L N -0.154 121.076 121.223 0.011 0.000 2.966 301 L HA 0.596 4.935 4.340 -0.000 0.000 0.262 301 L C 0.187 176.956 176.870 -0.168 0.000 1.165 301 L CA 0.618 55.364 54.840 -0.156 0.000 0.978 301 L CB 0.179 42.215 42.059 -0.039 0.000 1.337 301 L HN 1.009 nan 8.230 nan 0.000 0.563 302 S N -0.772 114.997 115.700 0.115 0.000 2.543 302 S HA 0.917 5.387 4.470 -0.000 0.000 0.274 302 S C -0.849 174.051 174.600 0.500 0.000 1.149 302 S CA -0.034 58.331 58.200 0.277 0.000 0.866 302 S CB 1.544 64.881 63.200 0.228 0.000 1.111 302 S HN 0.709 nan 8.310 nan 0.000 0.457 303 A N 1.768 124.907 122.820 0.531 0.000 2.566 303 A HA 0.957 5.277 4.320 -0.000 0.000 0.292 303 A C -1.264 176.420 177.584 0.167 0.000 1.112 303 A CA -0.852 51.340 52.037 0.258 0.000 0.707 303 A CB 1.489 20.464 19.000 -0.041 0.000 1.302 303 A HN 1.614 nan 8.150 nan 0.000 0.409 304 I N -0.220 120.380 120.570 0.049 0.000 2.841 304 I HA 0.368 4.538 4.170 -0.000 0.000 0.298 304 I C -0.568 175.570 176.117 0.035 0.000 1.304 304 I CA -0.342 61.011 61.300 0.088 0.000 1.019 304 I CB 1.955 39.975 38.000 0.034 0.000 1.282 304 I HN 0.903 nan 8.210 nan 0.000 0.432 305 E N 6.847 127.087 120.200 0.067 0.000 2.344 305 E HA 0.223 4.573 4.350 -0.000 0.000 0.270 305 E C -1.032 175.627 176.600 0.097 0.000 1.021 305 E CA -0.529 55.916 56.400 0.075 0.000 0.887 305 E CB 0.793 30.544 29.700 0.085 0.000 0.997 305 E HN 0.355 nan 8.360 nan 0.000 0.429 306 I N 5.262 125.904 120.570 0.119 0.000 2.325 306 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 306 I C 0.785 177.041 176.117 0.231 0.000 1.019 306 I CA -0.156 61.220 61.300 0.127 0.000 1.302 306 I CB 0.311 38.374 38.000 0.106 0.000 1.401 306 I HN 0.581 nan 8.210 nan 0.000 0.485 307 T N 3.139 117.768 114.554 0.125 0.000 2.936 307 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 307 T C 1.220 175.937 174.700 0.028 0.000 1.003 307 T CA -0.666 61.481 62.100 0.079 0.000 1.005 307 T CB 1.868 70.723 68.868 -0.022 0.000 1.097 307 T HN 0.406 nan 8.240 nan 0.000 0.532 308 R N 0.354 120.739 120.500 -0.192 0.000 2.103 308 R HA -0.092 4.247 4.340 -0.000 0.000 0.242 308 R C 2.454 178.678 176.300 -0.126 0.000 1.142 308 R CA 1.636 57.599 56.100 -0.229 0.000 0.960 308 R CB -0.689 29.417 30.300 -0.323 0.000 0.858 308 R HN 0.812 nan 8.270 nan 0.000 0.439 309 E N 0.137 120.260 120.200 -0.128 0.000 2.097 309 E HA -0.231 4.118 4.350 -0.000 0.000 0.196 309 E C 1.831 178.303 176.600 -0.214 0.000 1.000 309 E CA 1.716 58.041 56.400 -0.125 0.000 0.804 309 E CB -0.046 29.596 29.700 -0.096 0.000 0.740 309 E HN 0.375 nan 8.360 nan 0.000 0.454 310 M N -0.364 119.038 119.600 -0.330 0.000 2.077 310 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 310 M C 2.484 178.589 176.300 -0.324 0.000 1.070 310 M CA 1.085 55.979 55.300 -0.677 0.000 1.125 310 M CB -0.343 31.881 32.600 -0.627 0.000 1.339 310 M HN -0.048 nan 8.290 nan 0.000 0.409 311 V N 0.654 120.503 119.914 -0.108 0.000 2.380 311 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 311 V C 1.793 177.883 176.094 -0.006 0.000 1.063 311 V CA 1.919 64.218 62.300 -0.003 0.000 1.055 311 V CB -0.741 31.147 31.823 0.108 0.000 0.657 311 V HN 0.421 nan 8.190 nan 0.000 0.455 312 D N -0.348 120.034 120.400 -0.030 0.000 2.178 312 D HA -0.084 4.555 4.640 -0.000 0.000 0.202 312 D C 1.803 178.112 176.300 0.014 0.000 0.974 312 D CA 1.428 55.422 54.000 -0.011 0.000 0.841 312 D CB -0.071 40.713 40.800 -0.026 0.000 0.953 312 D HN 0.597 nan 8.370 nan 0.000 0.478 313 N N -2.085 116.636 118.700 0.035 0.000 2.360 313 N HA 0.065 4.805 4.740 -0.000 0.000 0.211 313 N C -0.050 175.611 175.510 0.251 0.000 1.147 313 N CA -0.184 52.939 53.050 0.122 0.000 0.866 313 N CB 0.852 39.423 38.487 0.140 0.000 1.206 313 N HN 0.095 nan 8.380 nan 0.000 0.478 314 Y N 0.675 120.968 120.300 -0.011 0.000 2.314 314 Y HA 0.071 4.621 4.550 -0.000 0.000 0.334 314 Y C 1.877 177.756 175.900 -0.034 0.000 1.266 314 Y CA -0.211 57.880 58.100 -0.017 0.000 1.391 314 Y CB 1.099 39.558 38.460 -0.002 0.000 1.306 314 Y HN 0.060 nan 8.280 nan 0.000 0.558 315 T N -1.639 112.971 114.554 0.093 0.000 3.037 315 T HA 0.261 4.610 4.350 -0.000 0.000 0.252 315 T C 0.399 175.129 174.700 0.048 0.000 1.073 315 T CA 0.017 62.127 62.100 0.016 0.000 1.091 315 T CB 0.228 69.057 68.868 -0.065 0.000 0.935 315 T HN 0.497 nan 8.240 nan 0.000 0.488 316 R N 0.552 121.103 120.500 0.084 0.000 2.628 316 R HA 0.596 4.936 4.340 -0.000 0.000 0.288 316 R C -1.052 175.355 176.300 0.179 0.000 0.980 316 R CA -0.776 55.383 56.100 0.100 0.000 0.891 316 R CB 2.123 32.465 30.300 0.071 0.000 1.188 316 R HN 0.199 nan 8.270 nan 0.000 0.450 317 L N 4.412 125.727 121.223 0.154 0.000 2.397 317 L HA 0.315 4.654 4.340 -0.000 0.000 0.271 317 L C -1.629 175.335 176.870 0.156 0.000 1.148 317 L CA -1.709 53.238 54.840 0.179 0.000 0.825 317 L CB 0.348 42.464 42.059 0.094 0.000 1.117 317 L HN 0.317 nan 8.230 nan 0.000 0.456 318 P HA 0.093 nan 4.420 nan 0.000 0.274 318 P C 0.258 177.591 177.300 0.055 0.000 1.246 318 P CA -0.202 62.955 63.100 0.094 0.000 0.795 318 P CB 0.929 32.687 31.700 0.096 0.000 1.006 319 I N -3.607 116.971 120.570 0.013 0.000 4.018 319 I HA 0.498 4.667 4.170 -0.000 0.000 0.337 319 I C 0.830 176.973 176.117 0.045 0.000 1.327 319 I CA -0.154 61.164 61.300 0.029 0.000 1.100 319 I CB -0.191 37.788 38.000 -0.034 0.000 1.025 319 I HN 0.566 nan 8.210 nan 0.000 0.396 320 G N 0.697 109.471 108.800 -0.044 0.000 2.462 320 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.685 320 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.685 320 G C -1.174 173.643 174.900 -0.138 0.000 1.295 320 G CA -1.012 44.038 45.100 -0.082 0.000 0.941 320 G HN 0.138 nan 8.290 nan 0.000 0.554 321 Y N 0.913 121.286 120.300 0.122 0.000 2.402 321 Y HA 0.430 4.980 4.550 -0.001 0.000 0.333 321 Y C -1.396 174.574 175.900 0.116 0.000 1.076 321 Y CA -1.071 57.095 58.100 0.110 0.000 1.299 321 Y CB 0.554 39.091 38.460 0.129 0.000 1.197 321 Y HN 0.340 nan 8.280 nan 0.000 0.517 322 P HA 0.021 nan 4.420 nan 0.000 0.270 322 P C -0.853 176.442 177.300 -0.007 0.000 1.223 322 P CA -0.623 62.502 63.100 0.042 0.000 0.785 322 P CB 0.511 32.200 31.700 -0.019 0.000 0.923 323 K N 2.337 122.576 120.400 -0.268 0.000 2.350 323 K HA 0.176 4.496 4.320 -0.000 0.000 0.279 323 K C -2.098 174.404 176.600 -0.164 0.000 1.027 323 K CA -1.406 54.629 56.287 -0.420 0.000 0.969 323 K CB -0.353 31.393 32.500 -1.258 0.000 0.954 323 K HN 0.178 nan 8.250 nan 0.000 0.474 324 P HA -0.260 nan 4.420 nan 0.000 0.216 324 P C 0.658 177.945 177.300 -0.022 0.000 1.157 324 P CA 1.743 64.846 63.100 0.006 0.000 0.880 324 P CB -0.037 31.698 31.700 0.059 0.000 0.791 325 D N -1.551 118.826 120.400 -0.038 0.000 2.363 325 D HA -0.027 4.613 4.640 -0.000 0.000 0.226 325 D C -0.241 176.030 176.300 -0.048 0.000 1.020 325 D CA 0.469 54.451 54.000 -0.030 0.000 0.892 325 D CB -0.603 40.191 40.800 -0.010 0.000 0.900 325 D HN 0.013 nan 8.370 nan 0.000 0.531 326 S N 1.300 116.947 115.700 -0.087 0.000 2.259 326 S HA 0.365 4.834 4.470 -0.000 0.000 0.181 326 S C -2.698 171.857 174.600 -0.074 0.000 1.589 326 S CA -1.112 57.042 58.200 -0.076 0.000 1.234 326 S CB 1.569 64.697 63.200 -0.121 0.000 1.119 326 S HN 0.023 nan 8.310 nan 0.000 0.458 327 P HA 0.148 nan 4.420 nan 0.000 0.262 327 P C -0.506 176.668 177.300 -0.209 0.000 1.182 327 P CA 0.372 63.396 63.100 -0.126 0.000 0.761 327 P CB 0.388 32.113 31.700 0.041 0.000 0.795 328 T N 3.358 117.649 114.554 -0.438 0.000 2.848 328 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 328 T C -0.860 173.530 174.700 -0.516 0.000 0.995 328 T CA -0.281 61.644 62.100 -0.291 0.000 0.970 328 T CB 0.640 69.437 68.868 -0.118 0.000 0.976 328 T HN 0.137 nan 8.240 nan 0.000 0.441 329 Y N 1.130 121.408 120.300 -0.035 0.000 2.570 329 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 329 Y C -0.196 175.666 175.900 -0.063 0.000 1.014 329 Y CA -1.658 56.419 58.100 -0.038 0.000 1.063 329 Y CB 1.220 39.641 38.460 -0.066 0.000 1.272 329 Y HN 0.361 nan 8.280 nan 0.000 0.477 330 I N 4.480 125.135 120.570 0.142 0.000 2.321 330 I HA 0.372 4.541 4.170 -0.000 0.000 0.291 330 I C -0.141 176.017 176.117 0.069 0.000 0.998 330 I CA -0.855 60.486 61.300 0.067 0.000 1.227 330 I CB 0.393 38.419 38.000 0.044 0.000 1.368 330 I HN 0.539 nan 8.210 nan 0.000 0.466 331 I N 2.999 123.581 120.570 0.021 0.000 2.693 331 I HA 0.646 4.815 4.170 -0.000 0.000 0.303 331 I C -0.205 175.923 176.117 0.018 0.000 1.025 331 I CA -0.861 60.453 61.300 0.023 0.000 1.086 331 I CB 2.045 40.037 38.000 -0.013 0.000 1.268 331 I HN 0.453 nan 8.210 nan 0.000 0.440 332 D N 3.282 123.699 120.400 0.028 0.000 2.440 332 D HA 0.089 4.729 4.640 -0.000 0.000 0.269 332 D C 0.661 176.961 176.300 -0.000 0.000 1.249 332 D CA -0.204 53.804 54.000 0.013 0.000 1.055 332 D CB 0.369 41.181 40.800 0.019 0.000 1.104 332 D HN 0.653 nan 8.370 nan 0.000 0.561 333 E N -0.852 119.341 120.200 -0.012 0.000 2.204 333 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 333 E C 0.658 177.243 176.600 -0.025 0.000 0.990 333 E CA 0.989 57.370 56.400 -0.031 0.000 0.821 333 E CB -0.094 29.588 29.700 -0.030 0.000 0.750 333 E HN 0.444 nan 8.360 nan 0.000 0.477 334 D N -0.725 119.675 120.400 -0.000 0.000 2.348 334 D HA 0.048 4.687 4.640 -0.000 0.000 0.211 334 D C 1.201 177.524 176.300 0.039 0.000 0.998 334 D CA 0.914 54.921 54.000 0.011 0.000 0.873 334 D CB 0.774 41.584 40.800 0.018 0.000 0.925 334 D HN 0.325 nan 8.370 nan 0.000 0.524 335 G N -0.133 108.702 108.800 0.058 0.000 2.148 335 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.203 335 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.203 335 G C 0.255 175.271 174.900 0.193 0.000 0.993 335 G CA -0.193 44.984 45.100 0.128 0.000 0.661 335 G HN 0.164 nan 8.290 nan 0.000 0.518 336 K N 0.344 120.821 120.400 0.127 0.000 2.201 336 K HA 0.530 4.850 4.320 -0.000 0.000 0.278 336 K C 0.424 177.106 176.600 0.137 0.000 1.027 336 K CA -0.353 56.013 56.287 0.132 0.000 0.909 336 K CB 1.747 34.294 32.500 0.078 0.000 1.062 336 K HN 0.556 nan 8.250 nan 0.000 0.465 337 E N 2.303 122.613 120.200 0.184 0.000 2.465 337 E HA 0.038 4.387 4.350 -0.000 0.000 0.260 337 E C -0.526 176.150 176.600 0.127 0.000 0.980 337 E CA 0.003 56.514 56.400 0.185 0.000 0.927 337 E CB 0.336 30.163 29.700 0.211 0.000 0.934 337 E HN 0.378 nan 8.360 nan 0.000 0.459 338 L N 2.607 123.900 121.223 0.116 0.000 2.365 338 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 338 L C 0.390 177.313 176.870 0.090 0.000 1.033 338 L CA -0.775 54.115 54.840 0.083 0.000 0.802 338 L CB 1.722 43.816 42.059 0.058 0.000 1.267 338 L HN 0.434 nan 8.230 nan 0.000 0.457 339 S N -0.676 115.063 115.700 0.065 0.000 2.664 339 S HA 0.323 4.793 4.470 -0.000 0.000 0.304 339 S C -0.333 174.293 174.600 0.044 0.000 1.099 339 S CA -0.646 57.591 58.200 0.061 0.000 1.003 339 S CB 1.523 64.754 63.200 0.053 0.000 1.092 339 S HN 0.675 nan 8.310 nan 0.000 0.525 340 S N 1.773 117.497 115.700 0.040 0.000 2.810 340 S HA 0.317 4.787 4.470 -0.000 0.000 0.329 340 S C 1.254 175.864 174.600 0.017 0.000 1.231 340 S CA 0.913 59.129 58.200 0.027 0.000 1.042 340 S CB -0.718 62.497 63.200 0.025 0.000 0.756 340 S HN 1.866 nan 8.310 nan 0.000 0.504 341 G N 3.134 111.939 108.800 0.007 0.000 2.397 341 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.211 341 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.211 341 G C -0.138 174.759 174.900 -0.004 0.000 1.077 341 G CA -0.007 45.091 45.100 -0.004 0.000 0.649 341 G HN 0.849 nan 8.290 nan 0.000 0.511 342 E N 1.876 122.080 120.200 0.007 0.000 2.452 342 E HA 0.336 4.686 4.350 -0.000 0.000 0.261 342 E C 0.599 177.199 176.600 0.000 0.000 0.987 342 E CA 0.267 56.671 56.400 0.007 0.000 0.926 342 E CB 0.342 30.051 29.700 0.016 0.000 0.934 342 E HN 0.499 nan 8.360 nan 0.000 0.452 343 Q N 0.920 120.717 119.800 -0.005 0.000 2.340 343 Q HA 0.466 4.806 4.340 -0.000 0.000 0.249 343 Q C 0.050 176.043 176.000 -0.012 0.000 0.957 343 Q CA -0.109 55.684 55.803 -0.017 0.000 0.882 343 Q CB 1.581 30.306 28.738 -0.022 0.000 1.235 343 Q HN 0.692 nan 8.270 nan 0.000 0.439 344 G N 0.917 109.705 108.800 -0.021 0.000 2.427 344 G HA2 0.099 4.059 3.960 -0.000 0.000 0.306 344 G HA3 0.099 4.059 3.960 -0.000 0.000 0.306 344 G C -1.687 173.197 174.900 -0.026 0.000 1.280 344 G CA -0.794 44.296 45.100 -0.017 0.000 0.837 344 G HN 0.567 nan 8.290 nan 0.000 0.482 345 E N -0.208 119.980 120.200 -0.020 0.000 2.344 345 E HA 0.332 4.682 4.350 -0.000 0.000 0.270 345 E C -0.068 176.532 176.600 0.000 0.000 1.021 345 E CA -0.384 56.006 56.400 -0.016 0.000 0.887 345 E CB 0.530 30.223 29.700 -0.011 0.000 0.997 345 E HN 0.281 nan 8.360 nan 0.000 0.429 346 I N 6.160 126.740 120.570 0.016 0.000 2.452 346 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 346 I C 0.128 176.278 176.117 0.054 0.000 1.079 346 I CA -0.116 61.210 61.300 0.044 0.000 1.387 346 I CB 0.132 38.182 38.000 0.084 0.000 1.404 346 I HN 0.424 nan 8.210 nan 0.000 0.522 347 I N 5.477 126.064 120.570 0.027 0.000 2.785 347 I HA 0.779 4.949 4.170 -0.000 0.000 0.302 347 I C -0.946 175.198 176.117 0.046 0.000 1.069 347 I CA -0.861 60.444 61.300 0.009 0.000 1.045 347 I CB 2.037 39.991 38.000 -0.076 0.000 1.236 347 I HN 0.270 nan 8.210 nan 0.000 0.429 348 V N 3.425 123.382 119.914 0.072 0.000 2.789 348 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 348 V C -0.390 175.743 176.094 0.064 0.000 1.073 348 V CA 0.451 62.800 62.300 0.082 0.000 0.921 348 V CB 2.244 34.132 31.823 0.109 0.000 1.009 348 V HN 1.220 nan 8.190 nan 0.000 0.426 349 T N 2.313 116.909 114.554 0.070 0.000 2.916 349 T HA 0.985 5.334 4.350 -0.000 0.000 0.292 349 T C 0.042 174.766 174.700 0.040 0.000 1.055 349 T CA 0.051 62.189 62.100 0.064 0.000 1.009 349 T CB 1.520 70.480 68.868 0.154 0.000 1.118 349 T HN 2.415 nan 8.240 nan 0.000 0.497 350 G N 1.718 110.533 108.800 0.025 0.000 2.422 350 G HA2 0.086 4.045 3.960 -0.000 0.000 0.607 350 G HA3 0.086 4.045 3.960 -0.000 0.000 0.607 350 G C -2.293 172.604 174.900 -0.004 0.000 1.270 350 G CA -0.242 44.864 45.100 0.009 0.000 0.992 350 G HN 0.672 nan 8.290 nan 0.000 0.499 351 P HA -0.039 nan 4.420 nan 0.000 0.221 351 P C 1.663 178.951 177.300 -0.019 0.000 1.145 351 P CA 2.388 65.480 63.100 -0.013 0.000 0.795 351 P CB -0.107 31.589 31.700 -0.007 0.000 0.775 352 A N -0.400 122.407 122.820 -0.022 0.000 2.169 352 A HA 0.115 4.434 4.320 -0.000 0.000 0.212 352 A C 1.168 178.722 177.584 -0.049 0.000 1.153 352 A CA 0.193 52.212 52.037 -0.029 0.000 0.756 352 A CB -0.657 18.328 19.000 -0.025 0.000 0.813 352 A HN 0.063 nan 8.150 nan 0.000 0.471 353 V N 1.196 121.092 119.914 -0.029 0.000 2.614 353 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 353 V C 1.056 177.121 176.094 -0.048 0.000 1.049 353 V CA -0.068 62.228 62.300 -0.006 0.000 1.038 353 V CB 1.197 33.063 31.823 0.072 0.000 0.980 353 V HN 0.448 nan 8.190 nan 0.000 0.481 354 S N 3.752 119.410 115.700 -0.070 0.000 2.573 354 S HA 0.057 4.527 4.470 -0.000 0.000 0.277 354 S C 1.376 175.734 174.600 -0.403 0.000 1.346 354 S CA 0.030 58.089 58.200 -0.234 0.000 1.034 354 S CB 0.475 63.504 63.200 -0.284 0.000 0.879 354 S HN 0.886 nan 8.310 nan 0.000 0.528 355 K N 2.502 122.661 120.400 -0.401 0.000 2.362 355 K HA 0.260 4.579 4.320 -0.000 0.000 0.200 355 K C 0.995 177.165 176.600 -0.717 0.000 1.046 355 K CA 0.665 56.694 56.287 -0.431 0.000 0.952 355 K CB -0.578 31.762 32.500 -0.268 0.000 0.753 355 K HN 0.872 nan 8.250 nan 0.000 0.466 356 G N -0.081 108.138 108.800 -0.969 0.000 2.334 356 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.315 356 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.315 356 G C -1.743 172.768 174.900 -0.649 0.000 1.284 356 G CA -0.932 43.415 45.100 -1.254 0.000 0.985 356 G HN 0.128 nan 8.290 nan 0.000 0.504 357 Y N -0.205 120.006 120.300 -0.148 0.000 2.359 357 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 357 Y C 0.992 176.842 175.900 -0.084 0.000 1.058 357 Y CA -0.620 57.438 58.100 -0.070 0.000 1.244 357 Y CB 1.270 39.755 38.460 0.041 0.000 1.187 357 Y HN 0.582 nan 8.280 nan 0.000 0.510 358 L N 4.756 125.999 121.223 0.034 0.000 2.462 358 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 358 L C 0.348 177.261 176.870 0.071 0.000 1.166 358 L CA 0.140 54.990 54.840 0.017 0.000 0.880 358 L CB -0.578 41.481 42.059 -0.000 0.000 1.142 358 L HN 0.848 nan 8.230 nan 0.000 0.473 359 N N 2.534 121.270 118.700 0.060 0.000 2.721 359 N HA -0.276 4.463 4.740 -0.000 0.000 0.249 359 N C -0.476 175.086 175.510 0.086 0.000 1.072 359 N CA 0.828 53.920 53.050 0.070 0.000 0.710 359 N CB -1.031 37.503 38.487 0.078 0.000 0.993 359 N HN 0.667 nan 8.380 nan 0.000 0.547 360 N N -0.693 118.070 118.700 0.104 0.000 2.697 360 N HA 0.173 4.913 4.740 -0.000 0.000 0.253 360 N C -2.305 173.297 175.510 0.153 0.000 1.604 360 N CA -1.498 51.624 53.050 0.120 0.000 0.772 360 N CB 0.892 39.449 38.487 0.117 0.000 1.267 360 N HN -0.044 nan 8.380 nan 0.000 0.510 361 P HA 0.030 nan 4.420 nan 0.000 0.231 361 P C 0.786 178.165 177.300 0.132 0.000 1.168 361 P CA 0.756 63.925 63.100 0.114 0.000 0.779 361 P CB 0.734 32.477 31.700 0.071 0.000 0.844 362 E N 0.883 121.150 120.200 0.112 0.000 2.017 362 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 362 E C 1.851 178.533 176.600 0.137 0.000 0.997 362 E CA 1.042 57.502 56.400 0.100 0.000 0.804 362 E CB -0.413 29.326 29.700 0.065 0.000 0.757 362 E HN 0.217 nan 8.360 nan 0.000 0.448 363 K N 0.563 121.056 120.400 0.154 0.000 2.097 363 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 363 K C 2.259 179.132 176.600 0.455 0.000 1.049 363 K CA 1.030 57.439 56.287 0.203 0.000 0.933 363 K CB -0.616 31.905 32.500 0.036 0.000 0.717 363 K HN 0.121 nan 8.250 nan 0.000 0.442 364 T N 1.425 116.296 114.554 0.529 0.000 2.720 364 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 364 T C 1.931 176.902 174.700 0.452 0.000 1.037 364 T CA 1.549 63.987 62.100 0.563 0.000 1.144 364 T CB -0.171 68.849 68.868 0.254 0.000 0.864 364 T HN 0.338 nan 8.240 nan 0.000 0.444 365 A N 1.238 124.230 122.820 0.286 0.000 1.969 365 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 365 A C 2.159 179.871 177.584 0.214 0.000 1.169 365 A CA 1.338 53.509 52.037 0.222 0.000 0.635 365 A CB -0.376 18.712 19.000 0.147 0.000 0.810 365 A HN 0.561 nan 8.150 nan 0.000 0.445 366 E N -0.614 119.705 120.200 0.197 0.000 2.112 366 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 366 E C 2.063 178.737 176.600 0.124 0.000 0.979 366 E CA 0.921 57.389 56.400 0.112 0.000 0.814 366 E CB -0.114 29.623 29.700 0.063 0.000 0.762 366 E HN 0.609 nan 8.360 nan 0.000 0.460 367 A N 0.256 123.211 122.820 0.225 0.000 2.035 367 A HA 0.179 4.499 4.320 -0.000 0.000 0.208 367 A C 0.383 177.964 177.584 -0.005 0.000 1.206 367 A CA -0.045 52.030 52.037 0.063 0.000 0.773 367 A CB 0.222 19.291 19.000 0.114 0.000 0.878 367 A HN 0.044 nan 8.150 nan 0.000 0.469 368 F N 0.310 120.475 119.950 0.358 0.000 2.399 368 F HA 0.600 5.127 4.527 -0.000 0.000 0.334 368 F C -0.014 176.031 175.800 0.409 0.000 1.097 368 F CA -0.956 57.256 58.000 0.353 0.000 1.076 368 F CB 0.940 40.044 39.000 0.174 0.000 1.162 368 F HN 0.350 nan 8.300 nan 0.000 0.495 369 F N -1.764 118.309 119.950 0.205 0.000 3.169 369 F HA 0.743 5.270 4.527 -0.000 0.000 0.325 369 F C -1.374 174.496 175.800 0.117 0.000 1.175 369 F CA -1.088 56.991 58.000 0.132 0.000 0.887 369 F CB 1.386 40.441 39.000 0.093 0.000 1.457 369 F HN 0.148 nan 8.300 nan 0.000 0.496 370 T N 1.675 116.144 114.554 -0.141 0.000 2.807 370 T HA 0.523 4.872 4.350 -0.000 0.000 0.279 370 T C -1.974 172.590 174.700 -0.227 0.000 0.993 370 T CA -0.210 61.779 62.100 -0.186 0.000 0.970 370 T CB 1.196 70.051 68.868 -0.020 0.000 0.950 370 T HN 0.524 nan 8.240 nan 0.000 0.441 371 F N 5.589 125.273 119.950 -0.444 0.000 2.496 371 F HA 0.344 4.871 4.527 -0.000 0.000 0.341 371 F C 0.437 176.119 175.800 -0.196 0.000 1.134 371 F CA -1.473 56.334 58.000 -0.321 0.000 0.968 371 F CB 0.841 39.592 39.000 -0.415 0.000 1.205 371 F HN 0.686 nan 8.300 nan 0.000 0.436 372 K N 4.048 124.093 120.400 -0.592 0.000 4.116 372 K HA -0.202 4.118 4.320 -0.000 0.000 0.277 372 K C 0.683 177.153 176.600 -0.216 0.000 0.835 372 K CA 0.991 57.014 56.287 -0.439 0.000 0.740 372 K CB -2.082 30.058 32.500 -0.600 0.000 1.714 372 K HN 1.608 nan 8.250 nan 0.000 0.433 373 G N -0.308 108.407 108.800 -0.143 0.000 2.241 373 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.244 373 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.244 373 G C -0.070 174.797 174.900 -0.054 0.000 0.998 373 G CA 0.586 45.638 45.100 -0.081 0.000 0.621 373 G HN 0.609 nan 8.290 nan 0.000 0.519 374 Q N 0.646 120.414 119.800 -0.052 0.000 2.399 374 Q HA 0.494 4.833 4.340 -0.000 0.000 0.276 374 Q C -2.717 173.247 176.000 -0.059 0.000 1.098 374 Q CA -2.011 53.774 55.803 -0.030 0.000 0.827 374 Q CB 2.992 31.735 28.738 0.009 0.000 1.386 374 Q HN 0.215 nan 8.270 nan 0.000 0.443 375 P HA 0.198 nan 4.420 nan 0.000 0.276 375 P C -1.469 175.787 177.300 -0.074 0.000 1.230 375 P CA 0.151 63.221 63.100 -0.050 0.000 0.776 375 P CB 0.932 32.629 31.700 -0.005 0.000 0.888 376 A N 3.066 125.772 122.820 -0.190 0.000 2.527 376 A HA 0.699 5.018 4.320 -0.000 0.000 0.293 376 A C -2.009 175.544 177.584 -0.052 0.000 1.117 376 A CA -0.587 51.279 52.037 -0.285 0.000 0.723 376 A CB 1.594 20.117 19.000 -0.795 0.000 1.313 376 A HN 0.510 nan 8.150 nan 0.000 0.411 377 Y N 1.074 121.321 120.300 -0.089 0.000 2.386 377 Y HA 0.467 5.017 4.550 -0.000 0.000 0.334 377 Y C -0.681 175.208 175.900 -0.018 0.000 1.002 377 Y CA -0.683 57.352 58.100 -0.108 0.000 1.068 377 Y CB 1.358 39.675 38.460 -0.238 0.000 1.203 377 Y HN 0.741 nan 8.280 nan 0.000 0.443 378 H N 4.709 123.407 119.070 -0.620 0.000 2.944 378 H HA 0.089 4.645 4.556 -0.000 0.000 0.278 378 H C 1.154 175.862 175.328 -1.033 0.000 1.083 378 H CA 1.055 56.718 56.048 -0.641 0.000 1.479 378 H CB 1.206 30.640 29.762 -0.547 0.000 1.486 378 H HN 0.879 nan 8.280 nan 0.000 0.493 379 T N -0.344 113.986 114.554 -0.374 0.000 3.023 379 T HA 0.036 4.386 4.350 -0.000 0.000 0.266 379 T C 1.680 176.365 174.700 -0.025 0.000 1.093 379 T CA 0.605 62.643 62.100 -0.103 0.000 1.129 379 T CB 0.156 69.142 68.868 0.198 0.000 0.899 379 T HN 0.775 nan 8.240 nan 0.000 0.491 380 G N 1.153 109.912 108.800 -0.069 0.000 2.159 380 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.256 380 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.256 380 G C -0.414 174.478 174.900 -0.013 0.000 0.977 380 G CA 0.143 45.208 45.100 -0.060 0.000 0.652 380 G HN 0.616 nan 8.290 nan 0.000 0.531 381 D N 0.681 121.111 120.400 0.050 0.000 2.217 381 D HA 0.492 5.131 4.640 -0.000 0.000 0.243 381 D C 0.809 177.086 176.300 -0.037 0.000 1.054 381 D CA -0.463 53.574 54.000 0.061 0.000 0.838 381 D CB 1.299 42.261 40.800 0.271 0.000 1.162 381 D HN 0.059 nan 8.370 nan 0.000 0.472 382 I N 1.515 122.005 120.570 -0.134 0.000 2.519 382 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 382 I C 1.187 177.180 176.117 -0.207 0.000 1.047 382 I CA 0.030 61.243 61.300 -0.146 0.000 1.381 382 I CB 0.740 38.653 38.000 -0.144 0.000 1.417 382 I HN 0.453 nan 8.210 nan 0.000 0.540 383 G N 3.954 112.675 108.800 -0.131 0.000 2.490 383 G HA2 0.636 4.596 3.960 -0.000 0.000 0.308 383 G HA3 0.636 4.596 3.960 -0.000 0.000 0.308 383 G C -1.382 173.473 174.900 -0.075 0.000 1.286 383 G CA -0.029 44.996 45.100 -0.126 0.000 0.825 383 G HN 0.786 nan 8.290 nan 0.000 0.479 384 S N -1.834 113.826 115.700 -0.066 0.000 2.643 384 S HA 0.744 5.213 4.470 -0.000 0.000 0.270 384 S C -2.027 172.547 174.600 -0.043 0.000 1.166 384 S CA -0.707 57.468 58.200 -0.042 0.000 0.815 384 S CB 1.901 65.080 63.200 -0.035 0.000 1.139 384 S HN 1.406 nan 8.310 nan 0.000 0.472 385 L N 2.547 123.755 121.223 -0.025 0.000 2.319 385 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 385 L C 0.507 177.368 176.870 -0.016 0.000 1.005 385 L CA 0.166 54.991 54.840 -0.026 0.000 0.828 385 L CB 1.592 43.641 42.059 -0.016 0.000 1.227 385 L HN 1.110 nan 8.230 nan 0.000 0.415 386 T N 0.101 114.640 114.554 -0.024 0.000 2.766 386 T HA 0.152 4.501 4.350 -0.000 0.000 0.295 386 T C 1.049 175.756 174.700 0.011 0.000 1.024 386 T CA -0.301 61.791 62.100 -0.012 0.000 1.018 386 T CB 0.603 69.458 68.868 -0.022 0.000 1.002 386 T HN 0.642 nan 8.240 nan 0.000 0.532 387 E N 1.281 121.493 120.200 0.019 0.000 2.065 387 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 387 E C 1.434 178.065 176.600 0.051 0.000 1.016 387 E CA 2.087 58.507 56.400 0.033 0.000 0.818 387 E CB -0.430 29.289 29.700 0.032 0.000 0.749 387 E HN 0.889 nan 8.360 nan 0.000 0.453 388 D N -0.096 120.342 120.400 0.064 0.000 2.332 388 D HA -0.060 4.579 4.640 -0.000 0.000 0.244 388 D C 0.138 176.532 176.300 0.156 0.000 1.136 388 D CA 0.174 54.240 54.000 0.112 0.000 0.884 388 D CB -0.709 40.174 40.800 0.138 0.000 0.906 388 D HN 0.048 nan 8.370 nan 0.000 0.520 389 N N -0.616 118.141 118.700 0.095 0.000 2.776 389 N HA -0.172 4.567 4.740 -0.000 0.000 0.249 389 N C -1.210 174.325 175.510 0.042 0.000 1.111 389 N CA 0.273 53.383 53.050 0.099 0.000 0.711 389 N CB -1.532 37.056 38.487 0.170 0.000 1.065 389 N HN 0.465 nan 8.380 nan 0.000 0.556 390 I N 0.519 121.045 120.570 -0.073 0.000 2.359 390 I HA 0.270 4.440 4.170 -0.000 0.000 0.294 390 I C 0.316 176.353 176.117 -0.133 0.000 0.987 390 I CA -1.068 60.089 61.300 -0.239 0.000 1.225 390 I CB 1.165 38.998 38.000 -0.279 0.000 1.366 390 I HN 0.010 nan 8.210 nan 0.000 0.466 391 L N 7.932 129.074 121.223 -0.135 0.000 2.305 391 L HA 0.458 4.797 4.340 -0.000 0.000 0.281 391 L C -0.602 176.212 176.870 -0.093 0.000 1.085 391 L CA 0.143 54.923 54.840 -0.100 0.000 0.813 391 L CB 0.656 42.657 42.059 -0.095 0.000 1.157 391 L HN 0.402 nan 8.230 nan 0.000 0.436 392 L N 4.984 126.161 121.223 -0.077 0.000 2.334 392 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 392 L C -1.178 175.676 176.870 -0.026 0.000 1.013 392 L CA -0.950 53.865 54.840 -0.041 0.000 0.816 392 L CB 1.652 43.684 42.059 -0.046 0.000 1.278 392 L HN 0.503 nan 8.230 nan 0.000 0.431 393 Y N 0.261 120.491 120.300 -0.117 0.000 2.330 393 Y HA 0.506 5.055 4.550 -0.000 0.000 0.336 393 Y C 0.669 176.544 175.900 -0.040 0.000 1.036 393 Y CA -0.212 57.822 58.100 -0.109 0.000 1.125 393 Y CB 2.008 40.411 38.460 -0.095 0.000 1.194 393 Y HN 0.621 nan 8.280 nan 0.000 0.469 394 G N 2.406 110.898 108.800 -0.514 0.000 2.645 394 G HA2 0.460 4.420 3.960 -0.000 0.000 0.207 394 G HA3 0.460 4.420 3.960 -0.000 0.000 0.207 394 G C 0.268 174.864 174.900 -0.507 0.000 1.145 394 G CA 0.353 45.236 45.100 -0.361 0.000 0.831 394 G HN 1.255 nan 8.290 nan 0.000 0.563 395 G N -0.910 107.354 108.800 -0.894 0.000 2.356 395 G HA2 0.343 4.303 3.960 -0.000 0.000 0.288 395 G HA3 0.343 4.303 3.960 -0.000 0.000 0.288 395 G C -1.526 173.213 174.900 -0.268 0.000 1.302 395 G CA -0.843 43.930 45.100 -0.545 0.000 0.887 395 G HN 0.373 nan 8.290 nan 0.000 0.521 396 R N -0.417 120.093 120.500 0.016 0.000 2.438 396 R HA 0.558 4.898 4.340 -0.000 0.000 0.287 396 R C 1.584 177.814 176.300 -0.117 0.000 1.077 396 R CA -0.318 55.744 56.100 -0.064 0.000 1.034 396 R CB 0.875 31.046 30.300 -0.215 0.000 0.993 396 R HN 0.534 nan 8.270 nan 0.000 0.459 397 L N 2.726 123.871 121.223 -0.130 0.000 2.042 397 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 397 L C 0.937 177.750 176.870 -0.096 0.000 1.076 397 L CA 1.986 56.767 54.840 -0.099 0.000 0.749 397 L CB -0.209 41.789 42.059 -0.102 0.000 0.893 397 L HN 0.753 nan 8.230 nan 0.000 0.432 398 D N -0.881 119.394 120.400 -0.207 0.000 2.263 398 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 398 D C 1.299 177.626 176.300 0.044 0.000 0.971 398 D CA 1.107 55.005 54.000 -0.169 0.000 0.867 398 D CB -0.077 40.525 40.800 -0.331 0.000 0.929 398 D HN 0.325 nan 8.370 nan 0.000 0.492 399 F N 0.664 120.651 119.950 0.062 0.000 2.660 399 F HA 0.238 4.764 4.527 -0.000 0.000 0.297 399 F C 0.944 176.775 175.800 0.052 0.000 1.132 399 F CA -0.619 57.420 58.000 0.066 0.000 1.372 399 F CB -0.637 38.401 39.000 0.063 0.000 1.003 399 F HN -0.201 nan 8.300 nan 0.000 0.524 400 Q N 2.311 122.229 119.800 0.197 0.000 2.331 400 Q HA 0.530 4.870 4.340 -0.000 0.000 0.257 400 Q C -0.467 175.626 176.000 0.154 0.000 0.957 400 Q CA -0.396 55.490 55.803 0.138 0.000 0.923 400 Q CB 1.118 29.902 28.738 0.077 0.000 1.212 400 Q HN 0.507 nan 8.270 nan 0.000 0.443 401 I N 0.012 120.676 120.570 0.157 0.000 2.846 401 I HA 0.575 4.744 4.170 -0.000 0.000 0.307 401 I C -1.173 175.049 176.117 0.174 0.000 1.053 401 I CA -1.296 60.107 61.300 0.172 0.000 1.050 401 I CB 2.005 40.089 38.000 0.140 0.000 1.239 401 I HN 0.307 nan 8.210 nan 0.000 0.439 402 K N 3.541 124.050 120.400 0.183 0.000 2.262 402 K HA 0.391 4.711 4.320 -0.000 0.000 0.282 402 K C -1.581 175.170 176.600 0.252 0.000 1.066 402 K CA -0.357 56.035 56.287 0.176 0.000 0.901 402 K CB 0.851 33.429 32.500 0.129 0.000 1.089 402 K HN 0.516 nan 8.250 nan 0.000 0.476 403 Y N 1.320 121.681 120.300 0.101 0.000 2.386 403 Y HA 0.368 4.918 4.550 -0.000 0.000 0.334 403 Y C -0.294 175.690 175.900 0.140 0.000 1.002 403 Y CA -1.049 57.109 58.100 0.097 0.000 1.068 403 Y CB 1.554 40.066 38.460 0.087 0.000 1.203 403 Y HN 0.786 nan 8.280 nan 0.000 0.443 404 A N 3.896 126.455 122.820 -0.436 0.000 2.640 404 A HA 0.027 4.347 4.320 -0.000 0.000 0.300 404 A C 1.499 178.967 177.584 -0.195 0.000 1.499 404 A CA 1.744 53.566 52.037 -0.357 0.000 0.759 404 A CB -2.122 16.589 19.000 -0.481 0.000 1.048 404 A HN 2.529 nan 8.150 nan 0.000 0.450 405 G N -3.057 105.642 108.800 -0.168 0.000 2.249 405 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 405 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 405 G C -0.163 174.470 174.900 -0.445 0.000 1.036 405 G CA 1.013 45.956 45.100 -0.262 0.000 0.824 405 G HN 1.594 nan 8.290 nan 0.000 0.504 406 Y N -0.946 119.270 120.300 -0.139 0.000 2.485 406 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 406 Y C 0.880 176.779 175.900 -0.002 0.000 0.998 406 Y CA -1.243 56.787 58.100 -0.117 0.000 1.059 406 Y CB 1.199 39.531 38.460 -0.213 0.000 1.234 406 Y HN 0.009 nan 8.280 nan 0.000 0.461 407 R N 3.027 123.637 120.500 0.184 0.000 2.248 407 R HA 0.361 4.701 4.340 -0.000 0.000 0.328 407 R C -1.178 175.239 176.300 0.195 0.000 1.067 407 R CA -0.167 56.027 56.100 0.155 0.000 0.924 407 R CB 0.354 30.713 30.300 0.099 0.000 1.013 407 R HN 0.455 nan 8.270 nan 0.000 0.454 408 I N 2.475 123.158 120.570 0.187 0.000 2.498 408 I HA 0.247 4.416 4.170 -0.000 0.000 0.290 408 I C 0.186 176.378 176.117 0.125 0.000 1.032 408 I CA -0.937 60.466 61.300 0.172 0.000 1.073 408 I CB 2.116 40.246 38.000 0.215 0.000 1.251 408 I HN 0.423 nan 8.210 nan 0.000 0.426 409 E N 5.531 125.788 120.200 0.096 0.000 2.167 409 E HA 0.298 4.648 4.350 -0.000 0.000 0.284 409 E C 0.887 177.530 176.600 0.071 0.000 1.016 409 E CA -0.381 56.069 56.400 0.082 0.000 0.817 409 E CB 1.653 31.381 29.700 0.046 0.000 1.080 409 E HN 0.468 nan 8.360 nan 0.000 0.397 410 L N 2.832 124.104 121.223 0.081 0.000 2.042 410 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 410 L C 1.756 178.643 176.870 0.028 0.000 1.076 410 L CA 1.364 56.219 54.840 0.025 0.000 0.749 410 L CB -0.307 41.729 42.059 -0.039 0.000 0.893 410 L HN 0.569 nan 8.230 nan 0.000 0.432 411 E N 0.069 120.314 120.200 0.075 0.000 2.070 411 E HA -0.250 4.099 4.350 -0.000 0.000 0.197 411 E C 1.907 178.544 176.600 0.063 0.000 1.004 411 E CA 1.423 57.879 56.400 0.094 0.000 0.805 411 E CB -0.225 29.571 29.700 0.161 0.000 0.744 411 E HN 0.364 nan 8.360 nan 0.000 0.451 412 D N -0.130 120.297 120.400 0.046 0.000 2.106 412 D HA -0.152 4.487 4.640 -0.000 0.000 0.191 412 D C 2.004 178.318 176.300 0.023 0.000 0.997 412 D CA 1.276 55.295 54.000 0.032 0.000 0.834 412 D CB -0.044 40.770 40.800 0.024 0.000 0.956 412 D HN 0.030 nan 8.370 nan 0.000 0.448 413 V N 0.779 120.701 119.914 0.015 0.000 2.295 413 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 413 V C 2.625 178.717 176.094 -0.003 0.000 1.049 413 V CA 1.655 63.956 62.300 0.001 0.000 1.024 413 V CB -0.639 31.177 31.823 -0.012 0.000 0.648 413 V HN 0.129 nan 8.190 nan 0.000 0.447 414 S N -0.441 115.254 115.700 -0.009 0.000 2.368 414 S HA -0.292 4.177 4.470 -0.000 0.000 0.226 414 S C 2.014 176.610 174.600 -0.007 0.000 1.044 414 S CA 1.740 59.929 58.200 -0.019 0.000 1.062 414 S CB -0.377 62.816 63.200 -0.011 0.000 0.931 414 S HN 0.603 nan 8.310 nan 0.000 0.440 415 Q N 0.433 120.242 119.800 0.016 0.000 2.123 415 Q HA 0.001 4.340 4.340 -0.000 0.000 0.199 415 Q C 2.285 178.298 176.000 0.021 0.000 0.966 415 Q CA 0.860 56.674 55.803 0.019 0.000 0.845 415 Q CB -0.592 28.167 28.738 0.034 0.000 0.907 415 Q HN 0.416 nan 8.270 nan 0.000 0.439 416 Q N 0.898 120.719 119.800 0.036 0.000 2.047 416 Q HA -0.141 4.199 4.340 -0.000 0.000 0.211 416 Q C 2.215 178.280 176.000 0.108 0.000 1.005 416 Q CA 1.539 57.396 55.803 0.090 0.000 0.866 416 Q CB -0.588 28.203 28.738 0.088 0.000 0.938 416 Q HN 0.360 nan 8.270 nan 0.000 0.414 417 L N 0.193 121.442 121.223 0.044 0.000 2.083 417 L HA -0.183 4.156 4.340 -0.000 0.000 0.209 417 L C 1.823 178.697 176.870 0.007 0.000 1.083 417 L CA 0.915 55.763 54.840 0.014 0.000 0.752 417 L CB -0.539 41.476 42.059 -0.073 0.000 0.899 417 L HN 0.252 nan 8.230 nan 0.000 0.433 418 N N 0.120 118.816 118.700 -0.007 0.000 2.417 418 N HA -0.208 4.532 4.740 -0.000 0.000 0.187 418 N C 1.668 177.183 175.510 0.009 0.000 1.027 418 N CA 0.980 54.023 53.050 -0.012 0.000 0.891 418 N CB -0.128 38.348 38.487 -0.018 0.000 0.956 418 N HN 0.500 nan 8.380 nan 0.000 0.442 419 Q N -0.463 119.359 119.800 0.038 0.000 2.472 419 Q HA 0.065 4.405 4.340 -0.000 0.000 0.208 419 Q C 0.192 176.237 176.000 0.075 0.000 0.958 419 Q CA 0.023 55.851 55.803 0.041 0.000 0.932 419 Q CB 0.232 28.982 28.738 0.020 0.000 1.007 419 Q HN 0.091 nan 8.270 nan 0.000 0.508 420 S N 0.687 116.432 115.700 0.076 0.000 2.545 420 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 420 S C -1.977 172.655 174.600 0.054 0.000 1.299 420 S CA -1.673 56.574 58.200 0.077 0.000 1.048 420 S CB 0.925 64.165 63.200 0.067 0.000 0.938 420 S HN -0.063 nan 8.310 nan 0.000 0.496 421 P HA 0.037 nan 4.420 nan 0.000 0.230 421 P C 0.694 178.024 177.300 0.050 0.000 1.158 421 P CA 1.060 64.189 63.100 0.048 0.000 0.769 421 P CB 0.048 31.778 31.700 0.051 0.000 0.807 422 M N -2.347 117.289 119.600 0.061 0.000 2.465 422 M HA 0.075 4.555 4.480 -0.000 0.000 0.249 422 M C 0.101 176.428 176.300 0.045 0.000 1.130 422 M CA 0.295 55.637 55.300 0.070 0.000 1.067 422 M CB 0.497 33.157 32.600 0.101 0.000 1.394 422 M HN -0.339 nan 8.290 nan 0.000 0.483 423 V N 1.103 121.031 119.914 0.023 0.000 2.383 423 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 423 V C 0.994 177.079 176.094 -0.015 0.000 1.036 423 V CA -0.163 62.133 62.300 -0.008 0.000 0.889 423 V CB 1.131 32.931 31.823 -0.037 0.000 0.985 423 V HN 0.341 nan 8.190 nan 0.000 0.459 424 A N 4.155 126.962 122.820 -0.021 0.000 1.970 424 A HA 0.271 4.590 4.320 -0.000 0.000 0.216 424 A C 1.014 178.569 177.584 -0.050 0.000 1.170 424 A CA 1.134 53.151 52.037 -0.034 0.000 0.645 424 A CB 0.130 19.110 19.000 -0.033 0.000 0.816 424 A HN 0.925 nan 8.150 nan 0.000 0.447 425 S N -2.656 113.010 115.700 -0.056 0.000 2.604 425 S HA 0.542 5.011 4.470 -0.000 0.000 0.296 425 S C -1.289 173.261 174.600 -0.083 0.000 1.097 425 S CA 0.110 58.270 58.200 -0.067 0.000 0.883 425 S CB 0.639 63.797 63.200 -0.068 0.000 1.081 425 S HN 1.575 nan 8.310 nan 0.000 0.448 426 A N 2.845 125.614 122.820 -0.085 0.000 2.515 426 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 426 A C -1.443 176.096 177.584 -0.076 0.000 1.059 426 A CA -0.623 51.348 52.037 -0.110 0.000 0.698 426 A CB 2.019 20.929 19.000 -0.150 0.000 1.289 426 A HN 1.263 nan 8.150 nan 0.000 0.404 427 V N 1.682 121.563 119.914 -0.056 0.000 2.419 427 V HA 0.600 4.720 4.120 -0.000 0.000 0.287 427 V C 0.570 176.654 176.094 -0.016 0.000 1.017 427 V CA -0.384 61.898 62.300 -0.031 0.000 0.844 427 V CB 1.012 32.813 31.823 -0.037 0.000 1.011 427 V HN 1.403 nan 8.190 nan 0.000 0.429 428 A N 4.333 127.117 122.820 -0.060 0.000 2.462 428 A HA 0.688 5.008 4.320 -0.000 0.000 0.243 428 A C -0.292 177.234 177.584 -0.097 0.000 1.076 428 A CA 0.026 52.016 52.037 -0.078 0.000 0.773 428 A CB 0.776 19.734 19.000 -0.071 0.000 1.010 428 A HN 0.839 nan 8.150 nan 0.000 0.493 429 V N 4.385 124.226 119.914 -0.121 0.000 2.932 429 V HA 0.541 4.661 4.120 -0.000 0.000 0.307 429 V C -2.586 173.376 176.094 -0.220 0.000 1.147 429 V CA -1.251 60.965 62.300 -0.140 0.000 0.951 429 V CB 2.965 34.772 31.823 -0.026 0.000 1.031 429 V HN 0.879 nan 8.190 nan 0.000 0.426 430 P HA 0.411 nan 4.420 nan 0.000 0.297 430 P C -1.245 175.748 177.300 -0.512 0.000 1.319 430 P CA -0.674 62.145 63.100 -0.468 0.000 0.810 430 P CB 0.954 32.280 31.700 -0.623 0.000 0.947 431 R N 3.961 124.204 120.500 -0.429 0.000 2.202 431 R HA 0.323 4.663 4.340 -0.000 0.000 0.334 431 R C -0.682 175.411 176.300 -0.344 0.000 1.036 431 R CA -0.407 55.512 56.100 -0.301 0.000 0.878 431 R CB 0.021 30.213 30.300 -0.179 0.000 1.067 431 R HN 0.374 nan 8.270 nan 0.000 0.457 432 Y N 2.853 123.082 120.300 -0.118 0.000 2.316 432 Y HA 0.169 4.719 4.550 -0.000 0.000 0.324 432 Y C 0.689 176.537 175.900 -0.086 0.000 1.267 432 Y CA -0.356 57.652 58.100 -0.154 0.000 1.311 432 Y CB 0.915 39.198 38.460 -0.294 0.000 1.267 432 Y HN 0.734 nan 8.280 nan 0.000 0.516 433 N N -0.373 118.397 118.700 0.115 0.000 2.563 433 N HA 0.337 5.076 4.740 -0.000 0.000 0.288 433 N C 0.744 176.304 175.510 0.083 0.000 1.246 433 N CA -0.264 52.833 53.050 0.078 0.000 0.946 433 N CB 0.339 38.863 38.487 0.062 0.000 1.213 433 N HN 0.536 nan 8.380 nan 0.000 0.578 434 K N 0.007 120.447 120.400 0.067 0.000 2.089 434 K HA -0.206 4.113 4.320 -0.000 0.000 0.210 434 K C 1.305 177.952 176.600 0.079 0.000 1.048 434 K CA 2.273 58.599 56.287 0.064 0.000 0.926 434 K CB -1.511 31.017 32.500 0.047 0.000 0.714 434 K HN 0.861 nan 8.250 nan 0.000 0.448 435 E N -0.149 120.099 120.200 0.080 0.000 2.438 435 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 435 E C 0.026 176.713 176.600 0.146 0.000 1.110 435 E CA 0.003 56.457 56.400 0.089 0.000 0.893 435 E CB -0.494 29.248 29.700 0.070 0.000 0.990 435 E HN 0.599 nan 8.360 nan 0.000 0.490 436 H N 0.274 119.368 119.070 0.039 0.000 2.557 436 H HA -0.196 4.360 4.556 -0.000 0.000 0.319 436 H C -0.651 174.757 175.328 0.132 0.000 1.102 436 H CA 0.859 56.921 56.048 0.023 0.000 1.126 436 H CB -0.985 28.718 29.762 -0.098 0.000 1.498 436 H HN 0.156 nan 8.280 nan 0.000 0.411 437 K N -0.640 119.858 120.400 0.164 0.000 2.166 437 K HA 0.463 4.782 4.320 -0.000 0.000 0.245 437 K C -0.188 176.524 176.600 0.187 0.000 0.967 437 K CA -0.706 55.693 56.287 0.188 0.000 0.863 437 K CB 1.790 34.372 32.500 0.136 0.000 1.107 437 K HN 0.008 nan 8.250 nan 0.000 0.436 438 V N 4.530 124.525 119.914 0.136 0.000 2.397 438 V HA -0.023 4.096 4.120 -0.000 0.000 0.262 438 V C 1.023 177.140 176.094 0.040 0.000 1.047 438 V CA -0.015 62.249 62.300 -0.059 0.000 1.003 438 V CB 0.856 32.600 31.823 -0.131 0.000 1.037 438 V HN 0.723 nan 8.190 nan 0.000 0.480 439 Q N 3.781 123.566 119.800 -0.024 0.000 1.941 439 Q HA -0.055 4.284 4.340 -0.000 0.000 0.201 439 Q C 0.496 176.500 176.000 0.007 0.000 0.982 439 Q CA 1.605 57.425 55.803 0.028 0.000 0.839 439 Q CB 0.079 28.813 28.738 -0.006 0.000 0.904 439 Q HN 0.946 nan 8.270 nan 0.000 0.427 440 N N -1.011 117.588 118.700 -0.168 0.000 2.321 440 N HA 0.384 5.124 4.740 -0.000 0.000 0.290 440 N C -1.011 174.239 175.510 -0.433 0.000 1.212 440 N CA -0.525 52.372 53.050 -0.254 0.000 0.767 440 N CB 1.178 39.588 38.487 -0.128 0.000 1.494 440 N HN -0.044 nan 8.380 nan 0.000 0.479 441 L N 1.260 122.208 121.223 -0.458 0.000 2.292 441 L HA 0.446 4.785 4.340 -0.000 0.000 0.284 441 L C -0.853 175.894 176.870 -0.204 0.000 1.065 441 L CA -0.708 53.923 54.840 -0.349 0.000 0.806 441 L CB 0.533 42.412 42.059 -0.300 0.000 1.175 441 L HN 0.393 nan 8.230 nan 0.000 0.431 442 L N 3.085 124.193 121.223 -0.193 0.000 2.279 442 L HA 0.870 5.209 4.340 -0.000 0.000 0.262 442 L C -0.202 176.578 176.870 -0.149 0.000 1.019 442 L CA -0.455 54.291 54.840 -0.157 0.000 0.823 442 L CB 1.761 43.682 42.059 -0.229 0.000 1.358 442 L HN 0.622 nan 8.230 nan 0.000 0.432 443 A N -0.179 122.546 122.820 -0.158 0.000 2.488 443 A HA 0.722 5.041 4.320 -0.000 0.000 0.298 443 A C -1.861 175.512 177.584 -0.350 0.000 1.044 443 A CA -0.434 51.475 52.037 -0.213 0.000 0.693 443 A CB 0.661 19.523 19.000 -0.230 0.000 1.272 443 A HN 0.478 nan 8.150 nan 0.000 0.402 444 Y N 2.293 122.446 120.300 -0.245 0.000 2.316 444 Y HA 0.493 5.042 4.550 -0.001 0.000 0.331 444 Y C 0.436 176.139 175.900 -0.328 0.000 1.083 444 Y CA -0.052 57.896 58.100 -0.252 0.000 1.206 444 Y CB 0.990 39.351 38.460 -0.165 0.000 1.195 444 Y HN 0.393 nan 8.280 nan 0.000 0.497 445 I N 4.488 124.905 120.570 -0.254 0.000 2.436 445 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 445 I C -0.903 175.173 176.117 -0.068 0.000 1.010 445 I CA -0.862 60.270 61.300 -0.279 0.000 1.098 445 I CB 1.605 39.281 38.000 -0.540 0.000 1.266 445 I HN 0.240 nan 8.210 nan 0.000 0.434 446 V N 6.539 126.431 119.914 -0.037 0.000 2.328 446 V HA 0.233 4.353 4.120 -0.000 0.000 0.278 446 V C 0.418 176.524 176.094 0.020 0.000 1.021 446 V CA -0.779 61.529 62.300 0.013 0.000 0.838 446 V CB 1.590 33.403 31.823 -0.018 0.000 0.999 446 V HN 0.554 nan 8.190 nan 0.000 0.447 447 V N 2.923 122.878 119.914 0.068 0.000 2.775 447 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 447 V C 0.511 176.623 176.094 0.029 0.000 1.062 447 V CA -0.978 61.356 62.300 0.057 0.000 1.063 447 V CB 0.315 32.182 31.823 0.074 0.000 0.994 447 V HN 0.774 nan 8.190 nan 0.000 0.483 448 K N 1.966 122.382 120.400 0.026 0.000 2.469 448 K HA 0.061 4.381 4.320 -0.000 0.000 0.274 448 K C -0.072 176.540 176.600 0.020 0.000 0.983 448 K CA 0.074 56.370 56.287 0.015 0.000 0.974 448 K CB 0.173 32.684 32.500 0.018 0.000 0.913 448 K HN 0.895 nan 8.250 nan 0.000 0.493 449 D N 0.029 120.433 120.400 0.007 0.000 2.571 449 D HA -0.000 4.640 4.640 -0.000 0.000 0.231 449 D C 1.095 177.403 176.300 0.014 0.000 1.133 449 D CA 2.254 56.258 54.000 0.007 0.000 0.862 449 D CB 0.276 41.074 40.800 -0.002 0.000 1.179 449 D HN 0.684 nan 8.370 nan 0.000 0.474 450 G N 1.275 110.085 108.800 0.016 0.000 2.184 450 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 450 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 450 G C 1.070 175.990 174.900 0.034 0.000 0.975 450 G CA 0.338 45.447 45.100 0.016 0.000 0.642 450 G HN 0.451 nan 8.290 nan 0.000 0.536 451 V N 1.722 121.672 119.914 0.061 0.000 2.500 451 V HA 0.001 4.121 4.120 -0.000 0.000 0.243 451 V C 2.751 178.959 176.094 0.189 0.000 1.039 451 V CA 2.426 64.801 62.300 0.125 0.000 1.053 451 V CB 0.020 31.922 31.823 0.133 0.000 0.695 451 V HN 0.727 nan 8.190 nan 0.000 0.463 452 K N 0.492 120.959 120.400 0.111 0.000 2.280 452 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 452 K C 1.570 178.237 176.600 0.111 0.000 1.047 452 K CA 1.635 57.985 56.287 0.104 0.000 0.942 452 K CB -0.239 32.260 32.500 -0.001 0.000 0.739 452 K HN 0.362 nan 8.250 nan 0.000 0.457 453 E N 1.199 121.434 120.200 0.059 0.000 2.268 453 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 453 E C 1.523 178.101 176.600 -0.037 0.000 0.995 453 E CA 0.628 57.035 56.400 0.012 0.000 0.836 453 E CB 0.045 29.741 29.700 -0.007 0.000 0.763 453 E HN 0.264 nan 8.360 nan 0.000 0.491 454 R N -0.437 120.012 120.500 -0.084 0.000 2.313 454 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 454 R C -0.497 175.407 176.300 -0.660 0.000 0.958 454 R CA 0.254 56.120 56.100 -0.390 0.000 1.047 454 R CB 0.174 30.142 30.300 -0.554 0.000 0.955 454 R HN 0.080 nan 8.270 nan 0.000 0.481 455 F N -1.470 118.460 119.950 -0.034 0.000 2.581 455 F HA 0.207 4.733 4.527 -0.000 0.000 0.311 455 F C 0.580 176.355 175.800 -0.041 0.000 1.113 455 F CA -1.023 56.954 58.000 -0.038 0.000 0.935 455 F CB 1.946 40.916 39.000 -0.050 0.000 1.232 455 F HN -0.263 nan 8.300 nan 0.000 0.445 456 D N 0.814 121.303 120.400 0.148 0.000 2.216 456 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 456 D C 0.524 176.859 176.300 0.057 0.000 0.960 456 D CA 0.956 54.999 54.000 0.072 0.000 0.861 456 D CB 0.347 41.171 40.800 0.039 0.000 0.985 456 D HN 0.465 nan 8.370 nan 0.000 0.493 457 R N 0.640 121.180 120.500 0.067 0.000 2.740 457 R HA 0.373 4.712 4.340 -0.000 0.000 0.282 457 R C 0.708 176.988 176.300 -0.032 0.000 0.969 457 R CA -0.586 55.523 56.100 0.016 0.000 0.918 457 R CB 1.563 31.869 30.300 0.011 0.000 1.175 457 R HN -0.189 nan 8.270 nan 0.000 0.464 458 E N 1.292 121.449 120.200 -0.071 0.000 2.171 458 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 458 E C 1.319 177.857 176.600 -0.103 0.000 0.997 458 E CA 1.220 57.536 56.400 -0.140 0.000 0.810 458 E CB 0.079 29.723 29.700 -0.093 0.000 0.738 458 E HN 0.612 nan 8.360 nan 0.000 0.467 459 L N 1.075 122.264 121.223 -0.058 0.000 2.141 459 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 459 L C 1.893 178.713 176.870 -0.083 0.000 1.094 459 L CA 1.671 56.477 54.840 -0.056 0.000 0.763 459 L CB -0.064 41.973 42.059 -0.036 0.000 0.908 459 L HN 0.072 nan 8.230 nan 0.000 0.437 460 E N -0.773 119.379 120.200 -0.080 0.000 2.250 460 E HA -0.089 4.260 4.350 -0.000 0.000 0.192 460 E C 2.052 178.450 176.600 -0.337 0.000 0.986 460 E CA 0.798 57.165 56.400 -0.055 0.000 0.849 460 E CB -0.194 29.583 29.700 0.129 0.000 0.797 460 E HN 0.437 nan 8.360 nan 0.000 0.482 461 L N 1.324 122.142 121.223 -0.673 0.000 1.994 461 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 461 L C 2.180 178.828 176.870 -0.370 0.000 1.071 461 L CA 1.961 56.170 54.840 -1.052 0.000 0.745 461 L CB -1.041 40.488 42.059 -0.883 0.000 0.892 461 L HN -0.025 nan 8.230 nan 0.000 0.431 462 T N 0.110 114.596 114.554 -0.113 0.000 2.597 462 T HA -0.247 4.102 4.350 -0.000 0.000 0.267 462 T C 1.905 176.548 174.700 -0.095 0.000 1.053 462 T CA 2.029 64.143 62.100 0.022 0.000 1.165 462 T CB -0.247 68.587 68.868 -0.055 0.000 0.863 462 T HN 0.330 nan 8.240 nan 0.000 0.427 463 K N 0.872 121.199 120.400 -0.123 0.000 2.044 463 K HA -0.114 4.205 4.320 -0.000 0.000 0.210 463 K C 2.688 179.258 176.600 -0.049 0.000 1.049 463 K CA 1.393 57.625 56.287 -0.092 0.000 0.927 463 K CB -0.499 31.963 32.500 -0.063 0.000 0.713 463 K HN 0.337 nan 8.250 nan 0.000 0.443 464 A N 1.792 124.578 122.820 -0.055 0.000 1.873 464 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 464 A C 2.196 179.799 177.584 0.032 0.000 1.193 464 A CA 1.661 53.706 52.037 0.012 0.000 0.629 464 A CB -0.766 18.263 19.000 0.048 0.000 0.826 464 A HN 0.224 nan 8.150 nan 0.000 0.447 465 I N -0.530 120.065 120.570 0.040 0.000 2.127 465 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 465 I C 2.555 178.739 176.117 0.112 0.000 1.075 465 I CA 1.990 63.363 61.300 0.122 0.000 1.334 465 I CB -0.410 37.748 38.000 0.262 0.000 1.040 465 I HN 0.329 nan 8.210 nan 0.000 0.405 466 K N 0.789 121.239 120.400 0.083 0.000 2.074 466 K HA -0.202 4.117 4.320 -0.000 0.000 0.209 466 K C 2.243 178.829 176.600 -0.023 0.000 1.048 466 K CA 1.717 58.013 56.287 0.016 0.000 0.926 466 K CB -0.324 32.119 32.500 -0.096 0.000 0.713 466 K HN 0.363 nan 8.250 nan 0.000 0.444 467 A N 1.468 124.275 122.820 -0.021 0.000 1.930 467 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 467 A C 2.129 179.694 177.584 -0.032 0.000 1.175 467 A CA 1.913 53.932 52.037 -0.030 0.000 0.627 467 A CB -0.639 18.355 19.000 -0.010 0.000 0.815 467 A HN 0.408 nan 8.150 nan 0.000 0.443 468 S N -0.280 115.419 115.700 -0.002 0.000 2.528 468 S HA -0.051 4.419 4.470 -0.000 0.000 0.244 468 S C 1.191 175.766 174.600 -0.042 0.000 0.982 468 S CA 1.455 59.660 58.200 0.008 0.000 0.953 468 S CB -0.646 62.585 63.200 0.051 0.000 0.754 468 S HN 1.230 nan 8.310 nan 0.000 0.529 469 V N -3.929 115.901 119.914 -0.140 0.000 3.382 469 V HA 0.398 4.517 4.120 -0.000 0.000 0.296 469 V C 1.750 177.520 176.094 -0.540 0.000 1.529 469 V CA 0.295 62.333 62.300 -0.437 0.000 1.048 469 V CB -0.191 31.506 31.823 -0.210 0.000 0.878 469 V HN 0.304 nan 8.190 nan 0.000 0.442 470 K N 0.925 121.167 120.400 -0.265 0.000 2.074 470 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 470 K C 1.813 178.290 176.600 -0.205 0.000 1.048 470 K CA 2.515 58.687 56.287 -0.192 0.000 0.926 470 K CB -1.088 31.345 32.500 -0.111 0.000 0.713 470 K HN 0.755 nan 8.250 nan 0.000 0.444 471 D N -0.436 119.842 120.400 -0.203 0.000 2.218 471 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 471 D C 1.759 178.019 176.300 -0.067 0.000 0.976 471 D CA 1.648 55.583 54.000 -0.108 0.000 0.853 471 D CB -0.108 40.673 40.800 -0.031 0.000 0.939 471 D HN 0.835 nan 8.370 nan 0.000 0.481 472 H N -2.114 116.939 119.070 -0.028 0.000 2.604 472 H HA 0.221 4.777 4.556 -0.001 0.000 0.273 472 H C 0.918 176.207 175.328 -0.065 0.000 0.971 472 H CA -0.226 55.800 56.048 -0.037 0.000 1.249 472 H CB 0.214 29.962 29.762 -0.023 0.000 1.449 472 H HN 0.028 nan 8.280 nan 0.000 0.512 473 M N 1.618 121.133 119.600 -0.142 0.000 2.235 473 M HA 0.204 4.684 4.480 -0.000 0.000 0.351 473 M C -0.271 175.908 176.300 -0.202 0.000 1.178 473 M CA -0.662 54.562 55.300 -0.125 0.000 1.143 473 M CB 1.762 34.284 32.600 -0.129 0.000 1.530 473 M HN 0.031 nan 8.290 nan 0.000 0.461 474 M N 1.485 120.892 119.600 -0.321 0.000 2.245 474 M HA -0.001 4.479 4.480 -0.000 0.000 0.344 474 M C 1.289 177.283 176.300 -0.510 0.000 1.170 474 M CA 0.379 55.343 55.300 -0.559 0.000 1.135 474 M CB 1.029 32.916 32.600 -1.188 0.000 1.574 474 M HN 0.801 nan 8.290 nan 0.000 0.452 475 S N 3.295 118.774 115.700 -0.367 0.000 2.481 475 S HA -0.155 4.314 4.470 -0.000 0.000 0.231 475 S C 1.360 175.891 174.600 -0.116 0.000 0.996 475 S CA 1.068 59.160 58.200 -0.181 0.000 0.942 475 S CB -0.828 62.325 63.200 -0.078 0.000 0.768 475 S HN 0.809 nan 8.310 nan 0.000 0.520 476 Y N -0.761 119.496 120.300 -0.071 0.000 2.546 476 Y HA 0.488 5.038 4.550 -0.000 0.000 0.287 476 Y C 1.912 177.848 175.900 0.060 0.000 1.158 476 Y CA -0.129 57.944 58.100 -0.045 0.000 1.307 476 Y CB -0.398 37.949 38.460 -0.188 0.000 1.036 476 Y HN 0.175 nan 8.280 nan 0.000 0.532 477 M N -0.407 119.073 119.600 -0.201 0.000 2.514 477 M HA 0.182 4.662 4.480 -0.000 0.000 0.258 477 M C 0.331 176.610 176.300 -0.034 0.000 1.159 477 M CA -0.200 55.057 55.300 -0.072 0.000 1.116 477 M CB 0.394 32.879 32.600 -0.192 0.000 1.333 477 M HN 0.249 nan 8.290 nan 0.000 0.487 478 M N 2.693 122.259 119.600 -0.057 0.000 2.356 478 M HA 0.156 4.636 4.480 -0.000 0.000 0.348 478 M C -2.357 173.942 176.300 -0.001 0.000 1.595 478 M CA -2.025 53.258 55.300 -0.028 0.000 1.095 478 M CB -0.047 32.518 32.600 -0.059 0.000 1.963 478 M HN -0.230 nan 8.290 nan 0.000 0.459 479 P HA 0.174 nan 4.420 nan 0.000 0.271 479 P C -0.106 177.150 177.300 -0.073 0.000 1.218 479 P CA -0.149 62.956 63.100 0.007 0.000 0.780 479 P CB 0.656 32.427 31.700 0.119 0.000 0.901 480 S N 1.768 117.407 115.700 -0.103 0.000 2.406 480 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 480 S C 0.665 175.128 174.600 -0.228 0.000 1.030 480 S CA 0.677 58.786 58.200 -0.151 0.000 0.958 480 S CB -0.121 63.024 63.200 -0.091 0.000 0.811 480 S HN 0.454 nan 8.310 nan 0.000 0.489 481 K N 0.087 120.389 120.400 -0.163 0.000 2.324 481 K HA 0.466 4.786 4.320 -0.000 0.000 0.253 481 K C -1.866 174.744 176.600 0.016 0.000 0.932 481 K CA -0.810 55.388 56.287 -0.149 0.000 0.799 481 K CB 1.061 33.492 32.500 -0.115 0.000 1.154 481 K HN 0.060 nan 8.250 nan 0.000 0.425 482 F N 4.008 123.802 119.950 -0.260 0.000 2.420 482 F HA 0.398 4.925 4.527 -0.001 0.000 0.342 482 F C 0.062 175.554 175.800 -0.513 0.000 1.113 482 F CA -1.259 56.475 58.000 -0.443 0.000 1.059 482 F CB 1.139 39.793 39.000 -0.576 0.000 1.128 482 F HN 0.289 nan 8.300 nan 0.000 0.475 483 L N 5.227 126.216 121.223 -0.389 0.000 2.264 483 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 483 L C -0.855 175.812 176.870 -0.340 0.000 1.039 483 L CA -0.772 53.864 54.840 -0.341 0.000 0.829 483 L CB 0.261 42.069 42.059 -0.419 0.000 1.211 483 L HN 0.432 nan 8.230 nan 0.000 0.427 484 Y N 3.577 123.884 120.300 0.011 0.000 2.465 484 Y HA 0.313 4.863 4.550 -0.000 0.000 0.331 484 Y C 0.589 176.512 175.900 0.039 0.000 1.102 484 Y CA -0.229 57.879 58.100 0.014 0.000 1.358 484 Y CB 0.422 38.888 38.460 0.011 0.000 1.213 484 Y HN 0.467 nan 8.280 nan 0.000 0.525 485 R N 1.297 121.891 120.500 0.157 0.000 2.888 485 R HA 0.255 4.595 4.340 -0.000 0.000 0.266 485 R C -0.222 176.124 176.300 0.077 0.000 1.020 485 R CA -0.820 55.345 56.100 0.109 0.000 0.963 485 R CB 1.219 31.571 30.300 0.086 0.000 1.197 485 R HN 0.619 nan 8.270 nan 0.000 0.481 486 D N -0.071 120.356 120.400 0.046 0.000 2.301 486 D HA 0.023 4.662 4.640 -0.000 0.000 0.206 486 D C 0.339 176.636 176.300 -0.004 0.000 0.979 486 D CA 0.986 55.000 54.000 0.024 0.000 0.874 486 D CB 0.556 41.368 40.800 0.020 0.000 0.968 486 D HN 0.499 nan 8.370 nan 0.000 0.510 487 S N -0.999 114.692 115.700 -0.015 0.000 2.656 487 S HA 0.629 5.098 4.470 -0.000 0.000 0.273 487 S C -1.107 173.458 174.600 -0.058 0.000 1.168 487 S CA -0.974 57.198 58.200 -0.046 0.000 0.817 487 S CB 1.592 64.756 63.200 -0.060 0.000 1.146 487 S HN -0.035 nan 8.310 nan 0.000 0.475 488 L N 1.581 122.754 121.223 -0.082 0.000 2.334 488 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 488 L C -2.256 174.556 176.870 -0.097 0.000 1.013 488 L CA -2.178 52.593 54.840 -0.115 0.000 0.816 488 L CB 1.841 43.822 42.059 -0.130 0.000 1.278 488 L HN 0.589 nan 8.230 nan 0.000 0.431 489 P HA 0.339 nan 4.420 nan 0.000 0.279 489 P C -1.220 176.053 177.300 -0.045 0.000 1.239 489 P CA -0.320 62.743 63.100 -0.062 0.000 0.789 489 P CB 1.093 32.751 31.700 -0.070 0.000 0.933 490 L N 1.488 122.708 121.223 -0.004 0.000 2.334 490 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 490 L C 1.498 178.377 176.870 0.015 0.000 1.020 490 L CA -0.838 54.011 54.840 0.015 0.000 0.812 490 L CB 1.207 43.300 42.059 0.057 0.000 1.264 490 L HN 0.433 nan 8.230 nan 0.000 0.439 491 T N -2.034 112.521 114.554 0.002 0.000 2.680 491 T HA 0.129 4.479 4.350 -0.000 0.000 0.314 491 T C -1.786 172.909 174.700 -0.008 0.000 1.045 491 T CA -1.015 61.077 62.100 -0.013 0.000 1.025 491 T CB 0.316 69.156 68.868 -0.046 0.000 1.000 491 T HN 0.433 nan 8.240 nan 0.000 0.535 492 P HA 0.016 nan 4.420 nan 0.000 0.218 492 P C 1.027 178.307 177.300 -0.034 0.000 1.149 492 P CA 0.626 63.725 63.100 -0.002 0.000 0.817 492 P CB -0.074 31.634 31.700 0.012 0.000 0.785 493 N N -0.829 117.777 118.700 -0.155 0.000 2.515 493 N HA 0.047 4.787 4.740 -0.000 0.000 0.191 493 N C 1.326 176.736 175.510 -0.166 0.000 1.182 493 N CA 1.204 54.043 53.050 -0.352 0.000 0.879 493 N CB -0.545 37.323 38.487 -1.032 0.000 0.984 493 N HN 0.177 nan 8.380 nan 0.000 0.453 494 G N 0.128 108.924 108.800 -0.008 0.000 2.176 494 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 494 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 494 G C -0.048 174.919 174.900 0.111 0.000 0.979 494 G CA -0.030 45.140 45.100 0.118 0.000 0.641 494 G HN 0.374 nan 8.290 nan 0.000 0.530 495 K N 0.256 120.677 120.400 0.034 0.000 2.118 495 K HA 0.608 4.928 4.320 -0.000 0.000 0.267 495 K C 0.859 177.474 176.600 0.025 0.000 0.991 495 K CA -0.959 55.354 56.287 0.044 0.000 0.916 495 K CB 1.562 34.079 32.500 0.028 0.000 1.041 495 K HN 0.219 nan 8.250 nan 0.000 0.455 496 I N 2.200 122.781 120.570 0.019 0.000 2.828 496 I HA -0.157 4.012 4.170 -0.000 0.000 0.292 496 I C 0.662 176.771 176.117 -0.014 0.000 1.206 496 I CA 0.431 61.723 61.300 -0.012 0.000 1.420 496 I CB -0.089 37.895 38.000 -0.025 0.000 1.368 496 I HN 0.560 nan 8.210 nan 0.000 0.556 497 D N 7.451 127.828 120.400 -0.039 0.000 2.600 497 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 497 D C 1.078 177.347 176.300 -0.052 0.000 1.119 497 D CA 0.107 54.088 54.000 -0.032 0.000 1.051 497 D CB 0.157 40.934 40.800 -0.039 0.000 1.106 497 D HN 0.547 nan 8.370 nan 0.000 0.491 498 I N 1.709 122.265 120.570 -0.024 0.000 2.208 498 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 498 I C 2.094 178.178 176.117 -0.055 0.000 1.097 498 I CA 1.011 62.266 61.300 -0.075 0.000 1.363 498 I CB 0.195 38.136 38.000 -0.097 0.000 1.051 498 I HN 0.045 nan 8.210 nan 0.000 0.413 499 K N 0.546 120.979 120.400 0.054 0.000 2.001 499 K HA -0.185 4.134 4.320 -0.000 0.000 0.214 499 K C 2.079 178.703 176.600 0.039 0.000 1.050 499 K CA 2.401 58.744 56.287 0.093 0.000 0.934 499 K CB -0.934 31.640 32.500 0.125 0.000 0.718 499 K HN 0.387 nan 8.250 nan 0.000 0.443 500 T N 2.346 116.905 114.554 0.009 0.000 2.665 500 T HA -0.158 4.191 4.350 -0.000 0.000 0.268 500 T C 2.018 176.696 174.700 -0.037 0.000 1.035 500 T CA 1.522 63.615 62.100 -0.011 0.000 1.151 500 T CB -0.223 68.624 68.868 -0.035 0.000 0.862 500 T HN 0.156 nan 8.240 nan 0.000 0.438 501 L N -0.057 121.100 121.223 -0.110 0.000 2.083 501 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 501 L C 2.413 179.315 176.870 0.053 0.000 1.083 501 L CA 1.148 55.873 54.840 -0.192 0.000 0.752 501 L CB -0.483 41.308 42.059 -0.446 0.000 0.899 501 L HN 0.289 nan 8.230 nan 0.000 0.433 502 I N -0.481 120.106 120.570 0.027 0.000 2.353 502 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 502 I C 2.036 178.208 176.117 0.092 0.000 1.119 502 I CA 1.284 62.619 61.300 0.058 0.000 1.417 502 I CB -0.402 37.613 38.000 0.026 0.000 1.078 502 I HN 0.312 nan 8.210 nan 0.000 0.421 503 N N 0.693 119.441 118.700 0.081 0.000 2.069 503 N HA -0.226 4.513 4.740 -0.000 0.000 0.191 503 N C 1.681 177.240 175.510 0.082 0.000 1.031 503 N CA 1.165 54.264 53.050 0.082 0.000 0.852 503 N CB -0.092 38.434 38.487 0.064 0.000 1.018 503 N HN 0.342 nan 8.380 nan 0.000 0.423 504 E N 0.258 120.512 120.200 0.089 0.000 2.219 504 E HA -0.162 4.187 4.350 -0.000 0.000 0.198 504 E C 1.483 178.143 176.600 0.100 0.000 0.998 504 E CA 1.082 57.544 56.400 0.103 0.000 0.818 504 E CB 0.122 29.907 29.700 0.142 0.000 0.741 504 E HN 0.365 nan 8.360 nan 0.000 0.477 505 V N -2.153 117.820 119.914 0.099 0.000 3.514 505 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 505 V C 0.053 176.169 176.094 0.036 0.000 1.346 505 V CA -0.152 62.172 62.300 0.041 0.000 1.156 505 V CB -0.316 31.499 31.823 -0.014 0.000 1.029 505 V HN 0.021 nan 8.190 nan 0.000 0.428 506 N N 0.000 118.739 118.700 0.065 0.000 1.763 506 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 506 N CA 0.000 53.101 53.050 0.084 0.000 0.885 506 N CB 0.000 38.572 38.487 0.142 0.000 1.341 506 N HN 0.000 nan 8.380 nan 0.000 0.667