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 2r9e_1_C DATA FIRST_RESID 5 DATA SEQUENCE EISKGLEDVN IKWTRLTTID GNKGILRYGG YSVEDIIASG AQDEEIQYLF DATA SEQUENCE LYGNLPTEQE LRKYKETVQK GYKIPDFVIN AIRQLPRESD AVAMQMAAVA DATA SEQUENCE AMAASETKFK WNKDTDRDVA AEMIGRMSAI TVNVYRHIMN MPAELPKPSD DATA SEQUENCE SYAESFLNAA FGRKATKEEI DAMNTALILY TDHEVPASTT AGLVAVSTLS DATA SEQUENCE DMYSGITAAL AALKGPLHGG AAEAAIAQFD EIKDPAMVEK WFNDNIINGK DATA SEQUENCE KRLMGFGHRV YKTYDPRAKI FKGIAEKLSS KKPEVHKVYE IATKLEDFGI DATA SEQUENCE KAFGSKGIYP NTDYFSGIVY MSIGFPLRNN IYTALFALSR VTGWQAHFIE DATA SEQUENCE YVEEQQRLIR PRAVYVGPAE RKYVPIAER 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.605 176.600 0.008 0.000 1.382 5 E CA 0.000 56.405 56.400 0.008 0.000 0.976 5 E CB 0.000 29.706 29.700 0.010 0.000 0.812 6 I N 1.199 121.772 120.570 0.005 0.000 2.354 6 I HA 0.204 4.372 4.170 -0.003 0.000 0.292 6 I C 0.604 176.723 176.117 0.002 0.000 0.989 6 I CA -0.425 60.877 61.300 0.003 0.000 1.188 6 I CB 1.633 39.634 38.000 0.001 0.000 1.342 6 I HN 0.076 nan 8.210 nan 0.000 0.457 7 S N 6.268 121.969 115.700 0.002 0.000 3.530 7 S HA 0.146 4.614 4.470 -0.003 0.000 0.279 7 S C 0.117 174.715 174.600 -0.004 0.000 1.280 7 S CA -0.606 57.594 58.200 0.000 0.000 0.946 7 S CB -0.651 62.549 63.200 0.001 0.000 1.501 7 S HN 0.403 nan 8.310 nan 0.000 0.498 8 K N 1.678 122.076 120.400 -0.004 0.000 2.430 8 K HA 0.104 4.422 4.320 -0.003 0.000 0.280 8 K C 1.309 177.903 176.600 -0.011 0.000 1.063 8 K CA 0.482 56.765 56.287 -0.007 0.000 1.071 8 K CB -0.013 32.484 32.500 -0.005 0.000 0.899 8 K HN 0.787 nan 8.250 nan 0.000 0.473 9 G N 3.106 111.896 108.800 -0.017 0.000 2.166 9 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.260 9 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.260 9 G C 0.496 175.381 174.900 -0.026 0.000 0.986 9 G CA 0.212 45.297 45.100 -0.025 0.000 0.683 9 G HN 0.770 nan 8.290 nan 0.000 0.527 10 L N -1.437 119.775 121.223 -0.019 0.000 3.976 10 L HA -0.203 4.135 4.340 -0.003 0.000 0.418 10 L C 0.914 177.777 176.870 -0.012 0.000 1.177 10 L CA 1.165 55.995 54.840 -0.017 0.000 0.968 10 L CB -1.418 40.627 42.059 -0.025 0.000 1.933 10 L HN 0.751 nan 8.230 nan 0.000 0.976 11 E N 1.347 121.542 120.200 -0.009 0.000 2.415 11 E HA -0.018 4.330 4.350 -0.003 0.000 0.260 11 E C 0.781 177.384 176.600 0.005 0.000 1.016 11 E CA 0.454 56.852 56.400 -0.003 0.000 0.924 11 E CB 0.372 30.074 29.700 0.002 0.000 0.961 11 E HN 0.273 nan 8.360 nan 0.000 0.459 12 D N 1.499 121.904 120.400 0.008 0.000 2.911 12 D HA -0.166 4.472 4.640 -0.003 0.000 0.199 12 D C -0.482 175.828 176.300 0.016 0.000 1.041 12 D CA 0.808 54.817 54.000 0.015 0.000 1.013 12 D CB -1.231 39.580 40.800 0.018 0.000 1.093 12 D HN 0.240 nan 8.370 nan 0.000 0.431 13 V N 1.417 121.337 119.914 0.010 0.000 2.488 13 V HA 0.139 4.257 4.120 -0.003 0.000 0.277 13 V C 0.714 176.819 176.094 0.018 0.000 1.046 13 V CA -0.159 62.149 62.300 0.013 0.000 0.986 13 V CB 1.012 32.838 31.823 0.005 0.000 0.989 13 V HN 0.077 nan 8.190 nan 0.000 0.475 14 N N 4.198 122.916 118.700 0.031 0.000 2.408 14 N HA 0.345 5.083 4.740 -0.003 0.000 0.257 14 N C 0.695 176.232 175.510 0.044 0.000 1.064 14 N CA -0.372 52.705 53.050 0.044 0.000 0.952 14 N CB 1.547 40.073 38.487 0.065 0.000 1.093 14 N HN 0.731 nan 8.380 nan 0.000 0.490 15 I N 1.880 122.471 120.570 0.034 0.000 3.645 15 I HA 0.057 4.225 4.170 -0.003 0.000 0.300 15 I C 0.107 176.267 176.117 0.071 0.000 1.260 15 I CA 0.615 61.932 61.300 0.028 0.000 1.365 15 I CB 0.045 38.031 38.000 -0.024 0.000 1.077 15 I HN 0.590 nan 8.210 nan 0.000 0.439 16 K N -0.321 120.119 120.400 0.067 0.000 2.672 16 K HA 0.179 4.497 4.320 -0.003 0.000 0.295 16 K C -1.592 175.044 176.600 0.061 0.000 1.042 16 K CA -0.950 55.352 56.287 0.023 0.000 0.869 16 K CB 0.567 33.094 32.500 0.045 0.000 1.541 16 K HN 0.091 nan 8.250 nan 0.000 0.396 17 W N 0.475 121.837 121.300 0.103 0.000 2.436 17 W HA 0.699 5.357 4.660 -0.003 0.000 0.347 17 W C -1.044 175.537 176.519 0.103 0.000 1.136 17 W CA -0.810 56.582 57.345 0.079 0.000 1.286 17 W CB 1.365 30.849 29.460 0.040 0.000 1.253 17 W HN 0.587 nan 8.180 nan 0.000 0.617 18 T N 1.004 115.839 114.554 0.469 0.000 2.900 18 T HA 0.369 4.717 4.350 -0.003 0.000 0.303 18 T C 0.329 175.226 174.700 0.328 0.000 1.142 18 T CA -0.627 61.685 62.100 0.354 0.000 1.007 18 T CB 1.748 70.771 68.868 0.259 0.000 1.156 18 T HN 0.538 nan 8.240 nan 0.000 0.490 19 R N 2.581 123.226 120.500 0.242 0.000 2.362 19 R HA 0.340 4.678 4.340 -0.003 0.000 0.227 19 R C 1.530 177.834 176.300 0.006 0.000 0.905 19 R CA 0.091 56.258 56.100 0.110 0.000 1.067 19 R CB 0.190 30.549 30.300 0.097 0.000 1.078 19 R HN 0.502 nan 8.270 nan 0.000 0.516 20 L N -0.429 120.784 121.223 -0.016 0.000 2.168 20 L HA 0.122 4.460 4.340 -0.003 0.000 0.203 20 L C 0.342 177.196 176.870 -0.028 0.000 1.078 20 L CA 0.932 55.685 54.840 -0.146 0.000 0.780 20 L CB 0.246 42.178 42.059 -0.210 0.000 0.939 20 L HN -0.051 nan 8.230 nan 0.000 0.451 21 T N -0.488 114.157 114.554 0.152 0.000 2.993 21 T HA 0.432 4.780 4.350 -0.003 0.000 0.312 21 T C -0.700 174.112 174.700 0.186 0.000 1.115 21 T CA -0.582 61.680 62.100 0.270 0.000 1.027 21 T CB 2.252 71.377 68.868 0.429 0.000 1.116 21 T HN -0.050 nan 8.240 nan 0.000 0.464 22 T N 1.981 116.628 114.554 0.155 0.000 2.863 22 T HA 0.798 5.146 4.350 -0.003 0.000 0.285 22 T C -0.470 174.271 174.700 0.070 0.000 1.009 22 T CA -0.740 61.414 62.100 0.090 0.000 0.989 22 T CB 1.124 70.031 68.868 0.066 0.000 1.004 22 T HN 0.487 nan 8.240 nan 0.000 0.455 23 I N 1.809 122.390 120.570 0.018 0.000 2.466 23 I HA 0.357 4.525 4.170 -0.003 0.000 0.289 23 I C -0.803 175.325 176.117 0.017 0.000 1.026 23 I CA -0.783 60.513 61.300 -0.007 0.000 1.078 23 I CB 2.023 39.903 38.000 -0.200 0.000 1.249 23 I HN 0.573 nan 8.210 nan 0.000 0.429 24 D N 4.711 125.157 120.400 0.078 0.000 2.392 24 D HA 0.256 4.894 4.640 -0.003 0.000 0.228 24 D C 0.950 177.331 176.300 0.136 0.000 1.074 24 D CA -0.238 53.810 54.000 0.079 0.000 0.838 24 D CB 2.123 42.967 40.800 0.074 0.000 1.067 24 D HN 0.763 nan 8.370 nan 0.000 0.511 25 G N 3.689 112.541 108.800 0.087 0.000 2.484 25 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.218 25 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.218 25 G C 1.276 176.289 174.900 0.190 0.000 1.130 25 G CA 0.109 45.294 45.100 0.143 0.000 0.784 25 G HN 0.444 nan 8.290 nan 0.000 0.543 26 N N 0.264 119.038 118.700 0.122 0.000 2.336 26 N HA 0.015 4.753 4.740 -0.003 0.000 0.177 26 N C 1.728 177.280 175.510 0.070 0.000 1.018 26 N CA 0.537 53.645 53.050 0.096 0.000 0.878 26 N CB 0.055 38.586 38.487 0.074 0.000 0.997 26 N HN 0.085 nan 8.380 nan 0.000 0.433 27 K N 0.372 120.814 120.400 0.069 0.000 2.367 27 K HA 0.140 4.458 4.320 -0.003 0.000 0.194 27 K C 0.307 176.926 176.600 0.031 0.000 1.027 27 K CA 0.002 56.310 56.287 0.036 0.000 1.075 27 K CB 0.330 32.847 32.500 0.028 0.000 0.845 27 K HN 0.231 nan 8.250 nan 0.000 0.529 28 G N 2.438 111.297 108.800 0.097 0.000 2.324 28 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.292 28 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.292 28 G C -0.123 174.804 174.900 0.045 0.000 1.079 28 G CA -0.017 45.115 45.100 0.053 0.000 1.026 28 G HN 0.234 nan 8.290 nan 0.000 0.506 29 I N -0.047 120.609 120.570 0.143 0.000 2.433 29 I HA 0.575 4.743 4.170 -0.003 0.000 0.292 29 I C -0.279 175.929 176.117 0.152 0.000 1.001 29 I CA -1.118 60.237 61.300 0.092 0.000 1.119 29 I CB 1.833 39.868 38.000 0.059 0.000 1.289 29 I HN 0.141 nan 8.210 nan 0.000 0.438 30 L N 7.691 128.973 121.223 0.099 0.000 2.372 30 L HA 0.546 4.884 4.340 -0.003 0.000 0.274 30 L C -0.935 175.937 176.870 0.004 0.000 0.988 30 L CA -0.149 54.758 54.840 0.110 0.000 0.833 30 L CB 1.227 43.381 42.059 0.158 0.000 1.236 30 L HN 0.510 nan 8.230 nan 0.000 0.410 31 R N 4.603 125.136 120.500 0.055 0.000 2.599 31 R HA 0.454 4.792 4.340 -0.003 0.000 0.295 31 R C -1.518 174.919 176.300 0.227 0.000 0.963 31 R CA -0.583 55.549 56.100 0.053 0.000 0.883 31 R CB 1.956 32.284 30.300 0.046 0.000 1.171 31 R HN 0.589 nan 8.270 nan 0.000 0.450 32 Y N 0.526 120.917 120.300 0.151 0.000 2.385 32 Y HA 0.225 4.773 4.550 -0.003 0.000 0.341 32 Y C 1.283 177.201 175.900 0.030 0.000 0.965 32 Y CA -0.629 57.540 58.100 0.114 0.000 1.180 32 Y CB 1.969 40.575 38.460 0.242 0.000 1.139 32 Y HN 1.018 nan 8.280 nan 0.000 0.502 33 G N 2.407 111.236 108.800 0.048 0.000 2.283 33 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.280 33 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.280 33 G C 1.010 175.835 174.900 -0.126 0.000 1.029 33 G CA 0.512 45.593 45.100 -0.032 0.000 0.840 33 G HN 1.457 nan 8.290 nan 0.000 0.505 34 G N -2.169 106.559 108.800 -0.120 0.000 2.253 34 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.251 34 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.251 34 G C 0.386 175.114 174.900 -0.287 0.000 0.998 34 G CA 0.720 45.671 45.100 -0.248 0.000 0.621 34 G HN 1.336 nan 8.290 nan 0.000 0.524 35 Y N 2.503 122.819 120.300 0.026 0.000 2.350 35 Y HA 0.517 5.065 4.550 -0.003 0.000 0.340 35 Y C 1.225 177.114 175.900 -0.017 0.000 1.006 35 Y CA -0.172 57.936 58.100 0.013 0.000 1.166 35 Y CB 1.219 39.699 38.460 0.034 0.000 1.168 35 Y HN 0.357 nan 8.280 nan 0.000 0.502 36 S N 1.487 117.240 115.700 0.089 0.000 2.568 36 S HA 0.038 4.506 4.470 -0.003 0.000 0.282 36 S C 0.990 175.559 174.600 -0.052 0.000 1.338 36 S CA -0.733 57.466 58.200 -0.001 0.000 1.045 36 S CB 1.085 64.278 63.200 -0.012 0.000 0.873 36 S HN 0.566 nan 8.310 nan 0.000 0.516 37 V N 3.059 122.874 119.914 -0.164 0.000 2.407 37 V HA -0.140 3.978 4.120 -0.003 0.000 0.248 37 V C 2.551 178.561 176.094 -0.139 0.000 1.055 37 V CA 2.357 64.519 62.300 -0.229 0.000 1.049 37 V CB -1.248 30.367 31.823 -0.347 0.000 0.662 37 V HN 0.926 nan 8.190 nan 0.000 0.455 38 E N 0.033 120.165 120.200 -0.113 0.000 2.058 38 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 38 E C 1.990 178.550 176.600 -0.068 0.000 0.997 38 E CA 1.621 57.963 56.400 -0.096 0.000 0.801 38 E CB -0.358 29.290 29.700 -0.086 0.000 0.746 38 E HN 0.615 nan 8.360 nan 0.000 0.450 39 D N 0.315 120.691 120.400 -0.040 0.000 2.104 39 D HA -0.151 4.487 4.640 -0.003 0.000 0.194 39 D C 1.798 178.085 176.300 -0.022 0.000 0.994 39 D CA 1.048 55.039 54.000 -0.014 0.000 0.830 39 D CB -0.148 40.669 40.800 0.029 0.000 0.959 39 D HN 0.156 nan 8.370 nan 0.000 0.452 40 I N 0.262 120.818 120.570 -0.023 0.000 2.163 40 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 40 I C 2.217 178.307 176.117 -0.044 0.000 1.085 40 I CA 0.549 61.828 61.300 -0.034 0.000 1.347 40 I CB -0.179 37.816 38.000 -0.009 0.000 1.044 40 I HN 0.124 nan 8.210 nan 0.000 0.408 41 I N 0.976 121.507 120.570 -0.064 0.000 2.202 41 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 41 I C 2.862 178.941 176.117 -0.063 0.000 1.091 41 I CA 1.603 62.857 61.300 -0.075 0.000 1.368 41 I CB -1.661 36.267 38.000 -0.119 0.000 1.058 41 I HN 0.158 nan 8.210 nan 0.000 0.410 42 A N 0.228 123.012 122.820 -0.061 0.000 1.978 42 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 42 A C 2.434 179.994 177.584 -0.040 0.000 1.170 42 A CA 2.017 54.023 52.037 -0.051 0.000 0.636 42 A CB -0.663 18.308 19.000 -0.048 0.000 0.810 42 A HN 0.446 nan 8.150 nan 0.000 0.448 43 S N -1.737 113.941 115.700 -0.037 0.000 2.562 43 S HA 0.342 4.810 4.470 -0.003 0.000 0.221 43 S C 1.370 175.951 174.600 -0.032 0.000 0.975 43 S CA 0.779 58.959 58.200 -0.033 0.000 0.918 43 S CB 0.034 63.212 63.200 -0.036 0.000 0.772 43 S HN 1.671 nan 8.310 nan 0.000 0.531 44 G N 1.625 110.407 108.800 -0.030 0.000 2.137 44 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.237 44 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.237 44 G C 0.161 175.052 174.900 -0.014 0.000 1.002 44 G CA -0.115 44.973 45.100 -0.020 0.000 0.702 44 G HN 0.852 nan 8.290 nan 0.000 0.515 45 A N -0.416 122.392 122.820 -0.021 0.000 2.565 45 A HA 0.488 4.806 4.320 -0.003 0.000 0.237 45 A C 0.742 178.334 177.584 0.014 0.000 1.053 45 A CA 0.971 52.998 52.037 -0.016 0.000 0.755 45 A CB 0.273 19.257 19.000 -0.027 0.000 0.980 45 A HN 0.718 nan 8.150 nan 0.000 0.506 46 Q N 0.356 120.170 119.800 0.023 0.000 2.327 46 Q HA 0.074 4.412 4.340 -0.003 0.000 0.254 46 Q C 0.524 176.566 176.000 0.069 0.000 0.952 46 Q CA -0.025 55.812 55.803 0.057 0.000 0.884 46 Q CB 0.910 29.686 28.738 0.064 0.000 1.224 46 Q HN 0.886 nan 8.270 nan 0.000 0.422 47 D N 2.250 122.707 120.400 0.096 0.000 2.158 47 D HA -0.219 4.419 4.640 -0.003 0.000 0.197 47 D C 0.856 177.191 176.300 0.059 0.000 0.995 47 D CA 1.802 55.853 54.000 0.084 0.000 0.846 47 D CB 0.440 41.304 40.800 0.107 0.000 0.941 47 D HN 0.582 nan 8.370 nan 0.000 0.456 48 E N 0.295 120.549 120.200 0.090 0.000 2.110 48 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 48 E C 2.036 178.687 176.600 0.083 0.000 0.988 48 E CA 1.065 57.552 56.400 0.144 0.000 0.804 48 E CB -0.136 29.698 29.700 0.224 0.000 0.745 48 E HN 0.494 nan 8.360 nan 0.000 0.458 49 E N 0.022 120.250 120.200 0.046 0.000 2.153 49 E HA -0.163 4.185 4.350 -0.003 0.000 0.194 49 E C 1.717 178.344 176.600 0.046 0.000 0.988 49 E CA 0.671 57.072 56.400 0.001 0.000 0.811 49 E CB 0.010 29.692 29.700 -0.031 0.000 0.746 49 E HN 0.232 nan 8.360 nan 0.000 0.466 50 I N 1.259 121.877 120.570 0.080 0.000 2.333 50 I HA -0.179 3.989 4.170 -0.003 0.000 0.246 50 I C 2.259 178.497 176.117 0.202 0.000 1.106 50 I CA 1.188 62.589 61.300 0.168 0.000 1.411 50 I CB -1.203 36.917 38.000 0.201 0.000 1.082 50 I HN 0.114 nan 8.210 nan 0.000 0.420 51 Q N -0.154 119.692 119.800 0.077 0.000 2.045 51 Q HA -0.280 4.058 4.340 -0.003 0.000 0.206 51 Q C 2.318 178.293 176.000 -0.041 0.000 0.991 51 Q CA 2.168 57.990 55.803 0.032 0.000 0.851 51 Q CB -0.545 28.234 28.738 0.068 0.000 0.911 51 Q HN 0.490 nan 8.270 nan 0.000 0.418 52 Y N 1.202 121.288 120.300 -0.356 0.000 2.128 52 Y HA -0.273 4.275 4.550 -0.003 0.000 0.284 52 Y C 2.103 177.984 175.900 -0.032 0.000 1.154 52 Y CA 1.400 59.278 58.100 -0.370 0.000 1.149 52 Y CB -0.339 37.838 38.460 -0.470 0.000 0.976 52 Y HN 0.142 nan 8.280 nan 0.000 0.505 53 L N -0.546 120.783 121.223 0.178 0.000 2.043 53 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 53 L C 2.024 178.836 176.870 -0.096 0.000 1.075 53 L CA 1.954 56.847 54.840 0.087 0.000 0.752 53 L CB -1.092 41.011 42.059 0.073 0.000 0.891 53 L HN 0.232 nan 8.230 nan 0.000 0.432 54 F N -0.772 119.123 119.950 -0.090 0.000 2.113 54 F HA -0.157 4.368 4.527 -0.003 0.000 0.297 54 F C 2.229 177.910 175.800 -0.198 0.000 1.103 54 F CA 1.566 59.477 58.000 -0.148 0.000 1.248 54 F CB -0.407 38.483 39.000 -0.184 0.000 0.999 54 F HN -0.002 nan 8.300 nan 0.000 0.475 55 L N -2.213 118.937 121.223 -0.120 0.000 2.313 55 L HA -0.156 4.182 4.340 -0.003 0.000 0.214 55 L C 1.285 177.757 176.870 -0.663 0.000 1.119 55 L CA 1.206 55.811 54.840 -0.392 0.000 0.809 55 L CB -0.371 41.377 42.059 -0.518 0.000 0.933 55 L HN 0.219 nan 8.230 nan 0.000 0.449 56 Y N -1.727 118.385 120.300 -0.313 0.000 2.423 56 Y HA 0.306 4.854 4.550 -0.003 0.000 0.257 56 Y C 1.737 177.550 175.900 -0.145 0.000 1.087 56 Y CA 0.386 58.298 58.100 -0.314 0.000 1.258 56 Y CB 1.060 39.110 38.460 -0.683 0.000 1.237 56 Y HN 0.090 nan 8.280 nan 0.000 0.517 57 G N 0.236 109.032 108.800 -0.006 0.000 2.213 57 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.226 57 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.226 57 G C -0.125 174.816 174.900 0.069 0.000 0.992 57 G CA -0.062 45.042 45.100 0.006 0.000 0.632 57 G HN 0.283 nan 8.290 nan 0.000 0.511 58 N N -0.756 118.033 118.700 0.147 0.000 2.610 58 N HA 0.482 5.220 4.740 -0.003 0.000 0.264 58 N C -0.254 175.404 175.510 0.247 0.000 1.348 58 N CA -0.749 52.419 53.050 0.197 0.000 0.819 58 N CB 1.502 40.091 38.487 0.170 0.000 1.521 58 N HN 0.118 nan 8.380 nan 0.000 0.497 59 L N 2.334 123.645 121.223 0.146 0.000 2.490 59 L HA 0.178 4.516 4.340 -0.003 0.000 0.274 59 L C -1.688 175.140 176.870 -0.069 0.000 1.201 59 L CA -0.954 53.897 54.840 0.018 0.000 0.869 59 L CB -0.005 41.984 42.059 -0.118 0.000 1.123 59 L HN 0.284 nan 8.230 nan 0.000 0.484 60 P HA 0.127 nan 4.420 nan 0.000 0.277 60 P C -0.442 176.646 177.300 -0.353 0.000 1.240 60 P CA -0.517 62.159 63.100 -0.707 0.000 0.798 60 P CB 0.918 31.872 31.700 -1.243 0.000 0.979 61 T N -1.631 112.748 114.554 -0.291 0.000 2.766 61 T HA 0.111 4.459 4.350 -0.003 0.000 0.295 61 T C 1.254 175.850 174.700 -0.174 0.000 1.024 61 T CA -0.257 61.739 62.100 -0.174 0.000 1.018 61 T CB 0.381 69.179 68.868 -0.117 0.000 1.002 61 T HN 0.392 nan 8.240 nan 0.000 0.532 62 E N 0.037 120.169 120.200 -0.112 0.000 2.085 62 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 62 E C 2.198 178.750 176.600 -0.079 0.000 0.994 62 E CA 1.320 57.669 56.400 -0.085 0.000 0.801 62 E CB -0.133 29.536 29.700 -0.053 0.000 0.743 62 E HN 0.726 nan 8.360 nan 0.000 0.453 63 Q N 1.125 120.881 119.800 -0.075 0.000 2.079 63 Q HA -0.179 4.159 4.340 -0.003 0.000 0.200 63 Q C 1.645 177.604 176.000 -0.070 0.000 0.974 63 Q CA 1.626 57.396 55.803 -0.056 0.000 0.840 63 Q CB 0.100 28.813 28.738 -0.042 0.000 0.898 63 Q HN 0.274 nan 8.270 nan 0.000 0.430 64 E N -0.404 119.716 120.200 -0.133 0.000 2.077 64 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 64 E C 1.869 178.357 176.600 -0.188 0.000 0.989 64 E CA 1.055 57.342 56.400 -0.187 0.000 0.800 64 E CB -0.210 29.270 29.700 -0.367 0.000 0.746 64 E HN 0.263 nan 8.360 nan 0.000 0.452 65 L N 1.328 122.403 121.223 -0.246 0.000 2.012 65 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 65 L C 2.261 179.161 176.870 0.049 0.000 1.073 65 L CA 1.712 56.489 54.840 -0.105 0.000 0.748 65 L CB -0.330 41.659 42.059 -0.117 0.000 0.891 65 L HN -0.040 nan 8.230 nan 0.000 0.431 66 R N 0.665 121.171 120.500 0.010 0.000 2.096 66 R HA -0.193 4.145 4.340 -0.003 0.000 0.240 66 R C 2.196 178.524 176.300 0.047 0.000 1.139 66 R CA 2.119 58.237 56.100 0.029 0.000 0.952 66 R CB -0.482 29.823 30.300 0.008 0.000 0.854 66 R HN 0.647 nan 8.270 nan 0.000 0.436 67 K N -1.548 118.884 120.400 0.053 0.000 2.155 67 K HA -0.158 4.160 4.320 -0.003 0.000 0.203 67 K C 2.219 178.886 176.600 0.111 0.000 1.052 67 K CA 1.196 57.522 56.287 0.065 0.000 0.948 67 K CB -0.751 31.782 32.500 0.056 0.000 0.728 67 K HN 0.205 nan 8.250 nan 0.000 0.448 68 Y N 2.849 123.186 120.300 0.062 0.000 2.128 68 Y HA -0.199 4.349 4.550 -0.003 0.000 0.284 68 Y C 2.053 178.003 175.900 0.084 0.000 1.154 68 Y CA 1.785 59.964 58.100 0.132 0.000 1.149 68 Y CB 0.070 38.686 38.460 0.260 0.000 0.976 68 Y HN -0.063 nan 8.280 nan 0.000 0.505 69 K N 0.037 120.458 120.400 0.035 0.000 2.097 69 K HA -0.203 4.115 4.320 -0.003 0.000 0.206 69 K C 1.936 178.465 176.600 -0.120 0.000 1.049 69 K CA 1.860 58.117 56.287 -0.049 0.000 0.933 69 K CB -0.166 32.373 32.500 0.064 0.000 0.717 69 K HN 0.454 nan 8.250 nan 0.000 0.442 70 E N -0.128 120.031 120.200 -0.069 0.000 2.110 70 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 70 E C 1.866 178.393 176.600 -0.122 0.000 0.988 70 E CA 1.516 57.871 56.400 -0.076 0.000 0.804 70 E CB 0.051 29.736 29.700 -0.026 0.000 0.745 70 E HN 0.261 nan 8.360 nan 0.000 0.458 71 T N 0.316 114.785 114.554 -0.143 0.000 2.777 71 T HA -0.123 4.225 4.350 -0.003 0.000 0.266 71 T C 2.064 176.624 174.700 -0.233 0.000 1.040 71 T CA 1.045 63.054 62.100 -0.151 0.000 1.141 71 T CB -0.235 68.569 68.868 -0.107 0.000 0.868 71 T HN -0.018 nan 8.240 nan 0.000 0.444 72 V N 1.828 121.515 119.914 -0.378 0.000 2.332 72 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 72 V C 2.586 178.416 176.094 -0.441 0.000 1.055 72 V CA 1.725 63.811 62.300 -0.356 0.000 1.038 72 V CB -0.749 30.854 31.823 -0.368 0.000 0.651 72 V HN 0.531 nan 8.190 nan 0.000 0.450 73 Q N -0.332 119.151 119.800 -0.528 0.000 2.291 73 Q HA -0.199 4.139 4.340 -0.003 0.000 0.206 73 Q C 2.212 177.963 176.000 -0.416 0.000 0.976 73 Q CA 1.110 56.443 55.803 -0.784 0.000 0.875 73 Q CB -0.223 28.269 28.738 -0.410 0.000 0.927 73 Q HN 0.638 nan 8.270 nan 0.000 0.450 74 K N -0.027 120.239 120.400 -0.222 0.000 2.152 74 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 74 K C 2.029 178.597 176.600 -0.053 0.000 1.048 74 K CA 1.152 57.381 56.287 -0.095 0.000 0.933 74 K CB -0.237 32.230 32.500 -0.055 0.000 0.721 74 K HN 0.271 nan 8.250 nan 0.000 0.447 75 G N 0.191 108.941 108.800 -0.083 0.000 2.534 75 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.217 75 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.217 75 G C 0.899 175.900 174.900 0.168 0.000 1.128 75 G CA 0.270 45.394 45.100 0.039 0.000 0.784 75 G HN 0.190 nan 8.290 nan 0.000 0.542 76 Y N 0.916 121.240 120.300 0.040 0.000 2.421 76 Y HA 0.092 4.640 4.550 -0.003 0.000 0.292 76 Y C 1.097 177.003 175.900 0.009 0.000 1.136 76 Y CA -0.099 58.018 58.100 0.028 0.000 1.255 76 Y CB 0.045 38.521 38.460 0.028 0.000 0.991 76 Y HN -0.011 nan 8.280 nan 0.000 0.552 77 K N 1.175 121.665 120.400 0.149 0.000 2.273 77 K HA 0.274 4.592 4.320 -0.003 0.000 0.287 77 K C -0.747 175.870 176.600 0.028 0.000 1.089 77 K CA -0.256 56.073 56.287 0.070 0.000 0.909 77 K CB 1.067 33.595 32.500 0.046 0.000 1.123 77 K HN 0.062 nan 8.250 nan 0.000 0.473 78 I N 4.438 125.005 120.570 -0.004 0.000 2.530 78 I HA 0.277 4.445 4.170 -0.003 0.000 0.297 78 I C -2.270 173.764 176.117 -0.138 0.000 1.011 78 I CA -2.400 58.859 61.300 -0.068 0.000 1.107 78 I CB 1.775 39.742 38.000 -0.054 0.000 1.285 78 I HN 0.367 nan 8.210 nan 0.000 0.436 79 P HA 0.132 nan 4.420 nan 0.000 0.267 79 P C -0.102 176.987 177.300 -0.352 0.000 1.200 79 P CA -0.048 62.851 63.100 -0.334 0.000 0.772 79 P CB 0.506 31.811 31.700 -0.658 0.000 0.855 80 D N 1.131 121.430 120.400 -0.168 0.000 2.158 80 D HA -0.189 4.449 4.640 -0.003 0.000 0.197 80 D C 1.520 177.765 176.300 -0.091 0.000 0.995 80 D CA 1.519 55.468 54.000 -0.084 0.000 0.846 80 D CB -0.600 40.207 40.800 0.012 0.000 0.941 80 D HN 0.552 nan 8.370 nan 0.000 0.456 81 F N -0.316 119.618 119.950 -0.027 0.000 2.407 81 F HA 0.028 4.553 4.527 -0.003 0.000 0.299 81 F C 1.972 177.749 175.800 -0.038 0.000 1.097 81 F CA 0.222 58.202 58.000 -0.033 0.000 1.422 81 F CB -0.862 38.118 39.000 -0.033 0.000 1.067 81 F HN -0.187 nan 8.300 nan 0.000 0.539 82 V N 1.616 121.135 119.914 -0.658 0.000 2.307 82 V HA -0.262 3.856 4.120 -0.003 0.000 0.245 82 V C 2.620 178.609 176.094 -0.174 0.000 1.045 82 V CA 1.878 63.956 62.300 -0.370 0.000 1.024 82 V CB -0.605 30.950 31.823 -0.447 0.000 0.651 82 V HN 0.424 nan 8.190 nan 0.000 0.449 83 I N 0.675 121.142 120.570 -0.173 0.000 2.179 83 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 83 I C 2.423 178.483 176.117 -0.095 0.000 1.088 83 I CA 2.075 63.312 61.300 -0.106 0.000 1.357 83 I CB -0.582 37.366 38.000 -0.087 0.000 1.051 83 I HN 0.392 nan 8.210 nan 0.000 0.409 84 N N 1.203 119.862 118.700 -0.068 0.000 2.289 84 N HA -0.129 4.609 4.740 -0.003 0.000 0.184 84 N C 1.745 177.225 175.510 -0.049 0.000 1.016 84 N CA 1.309 54.329 53.050 -0.050 0.000 0.872 84 N CB -0.034 38.457 38.487 0.005 0.000 0.973 84 N HN 0.326 nan 8.380 nan 0.000 0.433 85 A N 0.010 122.819 122.820 -0.019 0.000 1.978 85 A HA -0.087 4.231 4.320 -0.003 0.000 0.220 85 A C 2.137 179.692 177.584 -0.048 0.000 1.170 85 A CA 1.060 53.094 52.037 -0.005 0.000 0.636 85 A CB -0.549 18.470 19.000 0.031 0.000 0.810 85 A HN 0.377 nan 8.150 nan 0.000 0.448 86 I N -1.250 119.266 120.570 -0.089 0.000 2.206 86 I HA -0.159 4.009 4.170 -0.003 0.000 0.239 86 I C 2.627 178.523 176.117 -0.368 0.000 1.078 86 I CA 1.099 62.320 61.300 -0.131 0.000 1.367 86 I CB -0.285 37.658 38.000 -0.094 0.000 1.078 86 I HN 0.174 nan 8.210 nan 0.000 0.413 87 R N 0.616 120.830 120.500 -0.476 0.000 2.189 87 R HA -0.142 4.196 4.340 -0.003 0.000 0.218 87 R C 2.160 178.190 176.300 -0.450 0.000 1.074 87 R CA 0.745 56.347 56.100 -0.831 0.000 0.991 87 R CB -0.306 29.754 30.300 -0.399 0.000 0.883 87 R HN 0.471 nan 8.270 nan 0.000 0.457 88 Q N 0.937 120.614 119.800 -0.205 0.000 2.436 88 Q HA -0.063 4.275 4.340 -0.003 0.000 0.209 88 Q C 0.000 175.991 176.000 -0.016 0.000 0.965 88 Q CA 0.588 56.347 55.803 -0.073 0.000 0.910 88 Q CB 0.262 28.978 28.738 -0.037 0.000 0.980 88 Q HN 0.076 nan 8.270 nan 0.000 0.491 89 L N 2.485 123.701 121.223 -0.012 0.000 2.453 89 L HA 0.328 4.666 4.340 -0.003 0.000 0.261 89 L C -2.039 174.949 176.870 0.196 0.000 1.179 89 L CA -2.118 52.771 54.840 0.081 0.000 0.813 89 L CB -0.042 42.069 42.059 0.087 0.000 1.110 89 L HN 0.036 nan 8.230 nan 0.000 0.466 90 P HA 0.156 nan 4.420 nan 0.000 0.268 90 P C 0.498 177.827 177.300 0.049 0.000 1.204 90 P CA -0.108 63.040 63.100 0.080 0.000 0.768 90 P CB 0.461 32.180 31.700 0.032 0.000 0.842 91 R N 2.421 122.879 120.500 -0.070 0.000 2.127 91 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 91 R C 1.689 177.899 176.300 -0.150 0.000 1.134 91 R CA 1.752 57.696 56.100 -0.261 0.000 0.975 91 R CB -0.094 30.048 30.300 -0.263 0.000 0.865 91 R HN 0.652 nan 8.270 nan 0.000 0.447 92 E N -0.076 120.078 120.200 -0.077 0.000 2.511 92 E HA 0.029 4.377 4.350 -0.003 0.000 0.196 92 E C -0.208 176.372 176.600 -0.034 0.000 1.066 92 E CA 0.004 56.372 56.400 -0.054 0.000 0.871 92 E CB 0.264 29.942 29.700 -0.036 0.000 0.863 92 E HN -0.030 nan 8.360 nan 0.000 0.520 93 S N 1.528 117.216 115.700 -0.020 0.000 2.576 93 S HA -0.056 4.412 4.470 -0.003 0.000 0.272 93 S C 0.059 174.655 174.600 -0.006 0.000 1.352 93 S CA -0.456 57.745 58.200 0.001 0.000 1.021 93 S CB 0.660 63.879 63.200 0.031 0.000 0.887 93 S HN 0.342 nan 8.310 nan 0.000 0.542 94 D N 0.831 121.228 120.400 -0.006 0.000 2.425 94 D HA 0.154 4.792 4.640 -0.003 0.000 0.247 94 D C 1.035 177.333 176.300 -0.003 0.000 1.147 94 D CA -0.073 53.919 54.000 -0.013 0.000 0.879 94 D CB 1.174 41.965 40.800 -0.016 0.000 1.179 94 D HN 0.496 nan 8.370 nan 0.000 0.456 95 A N 3.817 126.632 122.820 -0.008 0.000 1.940 95 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 95 A C 2.268 179.854 177.584 0.003 0.000 1.176 95 A CA 1.434 53.474 52.037 0.006 0.000 0.631 95 A CB -0.456 18.544 19.000 -0.001 0.000 0.814 95 A HN 0.551 nan 8.150 nan 0.000 0.446 96 V N -0.434 119.471 119.914 -0.015 0.000 2.453 96 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 96 V C 2.970 179.062 176.094 -0.002 0.000 1.048 96 V CA 1.644 63.935 62.300 -0.015 0.000 1.049 96 V CB -1.145 30.656 31.823 -0.037 0.000 0.672 96 V HN 0.606 nan 8.190 nan 0.000 0.457 97 A N -0.348 122.469 122.820 -0.004 0.000 1.930 97 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 97 A C 2.240 179.833 177.584 0.014 0.000 1.175 97 A CA 1.937 53.975 52.037 0.001 0.000 0.627 97 A CB -0.452 18.547 19.000 -0.001 0.000 0.815 97 A HN 0.488 nan 8.150 nan 0.000 0.443 98 M N -0.931 118.684 119.600 0.025 0.000 2.159 98 M HA -0.226 4.252 4.480 -0.003 0.000 0.263 98 M C 2.387 178.706 176.300 0.032 0.000 1.063 98 M CA 1.639 56.962 55.300 0.038 0.000 1.110 98 M CB -0.423 32.216 32.600 0.065 0.000 1.374 98 M HN 0.493 nan 8.290 nan 0.000 0.411 99 Q N -0.182 119.637 119.800 0.032 0.000 2.084 99 Q HA -0.178 4.160 4.340 -0.003 0.000 0.202 99 Q C 2.107 178.130 176.000 0.040 0.000 0.978 99 Q CA 1.518 57.345 55.803 0.039 0.000 0.844 99 Q CB -0.227 28.537 28.738 0.044 0.000 0.898 99 Q HN 0.534 nan 8.270 nan 0.000 0.426 100 M N 0.208 119.824 119.600 0.027 0.000 2.080 100 M HA -0.208 4.270 4.480 -0.003 0.000 0.260 100 M C 2.152 178.463 176.300 0.017 0.000 1.068 100 M CA 1.728 57.039 55.300 0.017 0.000 1.109 100 M CB -0.144 32.455 32.600 -0.002 0.000 1.342 100 M HN 0.278 nan 8.290 nan 0.000 0.405 101 A N -0.019 122.810 122.820 0.016 0.000 1.908 101 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 101 A C 2.218 179.814 177.584 0.020 0.000 1.181 101 A CA 2.064 54.110 52.037 0.016 0.000 0.627 101 A CB -1.098 17.910 19.000 0.014 0.000 0.818 101 A HN 0.651 nan 8.150 nan 0.000 0.445 102 A N -0.836 121.994 122.820 0.018 0.000 1.930 102 A HA 0.126 4.444 4.320 -0.003 0.000 0.215 102 A C 2.162 179.754 177.584 0.015 0.000 1.176 102 A CA 1.473 53.515 52.037 0.008 0.000 0.632 102 A CB -0.676 18.323 19.000 -0.002 0.000 0.819 102 A HN 0.378 nan 8.150 nan 0.000 0.445 103 V N -0.043 119.895 119.914 0.039 0.000 2.427 103 V HA -0.193 3.925 4.120 -0.003 0.000 0.248 103 V C 2.999 179.120 176.094 0.046 0.000 1.051 103 V CA 1.683 64.022 62.300 0.065 0.000 1.048 103 V CB -1.189 30.700 31.823 0.109 0.000 0.666 103 V HN 0.579 nan 8.190 nan 0.000 0.456 104 A N 0.364 123.204 122.820 0.033 0.000 1.902 104 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 104 A C 2.477 180.075 177.584 0.024 0.000 1.181 104 A CA 2.030 54.080 52.037 0.023 0.000 0.623 104 A CB -0.844 18.164 19.000 0.014 0.000 0.818 104 A HN 0.568 nan 8.150 nan 0.000 0.443 105 A N -0.662 122.186 122.820 0.046 0.000 1.917 105 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 105 A C 2.271 179.928 177.584 0.121 0.000 1.182 105 A CA 2.121 54.229 52.037 0.118 0.000 0.633 105 A CB -0.530 18.573 19.000 0.172 0.000 0.819 105 A HN 0.560 nan 8.150 nan 0.000 0.448 106 M N -1.106 118.485 119.600 -0.014 0.000 2.156 106 M HA -0.046 4.432 4.480 -0.003 0.000 0.264 106 M C 2.546 178.659 176.300 -0.312 0.000 1.067 106 M CA 1.158 56.336 55.300 -0.204 0.000 1.131 106 M CB -0.300 32.075 32.600 -0.374 0.000 1.368 106 M HN 0.473 nan 8.290 nan 0.000 0.416 107 A N 0.539 123.270 122.820 -0.149 0.000 1.908 107 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 107 A C 2.323 179.884 177.584 -0.037 0.000 1.181 107 A CA 2.089 54.103 52.037 -0.038 0.000 0.627 107 A CB -1.018 18.010 19.000 0.047 0.000 0.818 107 A HN 0.513 nan 8.150 nan 0.000 0.445 108 A N 0.165 122.968 122.820 -0.028 0.000 1.877 108 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 108 A C 2.532 180.092 177.584 -0.040 0.000 1.186 108 A CA 2.594 54.616 52.037 -0.026 0.000 0.620 108 A CB -0.945 18.041 19.000 -0.024 0.000 0.822 108 A HN 1.052 nan 8.150 nan 0.000 0.443 109 S N -0.480 115.199 115.700 -0.035 0.000 2.446 109 S HA 0.011 4.479 4.470 -0.003 0.000 0.225 109 S C 0.558 175.143 174.600 -0.026 0.000 1.016 109 S CA 0.355 58.539 58.200 -0.028 0.000 0.943 109 S CB -0.187 63.074 63.200 0.102 0.000 0.786 109 S HN 0.464 nan 8.310 nan 0.000 0.508 110 E N 3.259 123.411 120.200 -0.078 0.000 2.222 110 E HA 0.088 4.436 4.350 -0.003 0.000 0.312 110 E C 0.781 177.420 176.600 0.065 0.000 1.263 110 E CA 0.283 56.663 56.400 -0.034 0.000 1.356 110 E CB -0.257 29.350 29.700 -0.154 0.000 1.180 110 E HN 0.746 nan 8.360 nan 0.000 0.494 111 T N -1.818 112.762 114.554 0.043 0.000 3.007 111 T HA -0.058 4.290 4.350 -0.003 0.000 0.270 111 T C 1.296 176.037 174.700 0.068 0.000 1.107 111 T CA 0.682 62.810 62.100 0.048 0.000 1.118 111 T CB 0.110 68.990 68.868 0.019 0.000 0.889 111 T HN 0.156 nan 8.240 nan 0.000 0.506 112 K N 0.086 120.533 120.400 0.079 0.000 2.358 112 K HA 0.272 4.590 4.320 -0.003 0.000 0.197 112 K C 0.025 176.662 176.600 0.063 0.000 1.025 112 K CA -0.557 55.764 56.287 0.057 0.000 1.104 112 K CB 0.141 32.663 32.500 0.037 0.000 0.855 112 K HN 0.420 nan 8.250 nan 0.000 0.531 113 F N 4.116 124.067 119.950 0.003 0.000 2.572 113 F HA -0.067 4.457 4.527 -0.004 0.000 0.370 113 F C 0.119 175.853 175.800 -0.109 0.000 1.103 113 F CA 0.291 58.264 58.000 -0.044 0.000 1.286 113 F CB 0.423 39.413 39.000 -0.016 0.000 1.105 113 F HN -0.093 nan 8.300 nan 0.000 0.583 114 K N 5.208 124.921 120.400 -1.145 0.000 2.523 114 K HA 0.274 4.592 4.320 -0.003 0.000 0.257 114 K C -1.935 174.003 176.600 -1.103 0.000 0.932 114 K CA -0.895 54.874 56.287 -0.863 0.000 0.812 114 K CB 0.862 33.186 32.500 -0.293 0.000 1.326 114 K HN 0.635 nan 8.250 nan 0.000 0.433 115 W N 2.373 123.395 121.300 -0.462 0.000 2.381 115 W HA 0.170 4.827 4.660 -0.004 0.000 0.321 115 W C 0.334 176.754 176.519 -0.164 0.000 1.407 115 W CA 0.479 57.698 57.345 -0.209 0.000 1.274 115 W CB 0.493 29.964 29.460 0.017 0.000 1.310 115 W HN 0.638 nan 8.180 nan 0.000 0.551 116 N N 2.890 121.640 118.700 0.084 0.000 2.697 116 N HA -0.045 4.693 4.740 -0.003 0.000 0.271 116 N C 0.719 176.266 175.510 0.062 0.000 1.149 116 N CA -0.651 52.421 53.050 0.036 0.000 0.939 116 N CB 1.026 39.482 38.487 -0.052 0.000 1.534 116 N HN 0.430 nan 8.380 nan 0.000 0.556 117 K N 1.852 122.299 120.400 0.078 0.000 2.362 117 K HA -0.154 4.164 4.320 -0.003 0.000 0.202 117 K C -0.239 176.395 176.600 0.055 0.000 1.045 117 K CA 1.370 57.700 56.287 0.072 0.000 0.936 117 K CB 0.142 32.680 32.500 0.063 0.000 0.747 117 K HN 0.475 nan 8.250 nan 0.000 0.467 118 D N 0.940 121.363 120.400 0.040 0.000 2.234 118 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 118 D C 1.429 177.753 176.300 0.040 0.000 0.962 118 D CA 1.907 55.930 54.000 0.039 0.000 0.855 118 D CB 0.377 41.191 40.800 0.024 0.000 0.951 118 D HN 0.611 nan 8.370 nan 0.000 0.500 119 T N -3.025 111.542 114.554 0.021 0.000 2.958 119 T HA 0.047 4.395 4.350 -0.003 0.000 0.256 119 T C 1.231 175.946 174.700 0.026 0.000 0.983 119 T CA -0.304 61.805 62.100 0.014 0.000 0.924 119 T CB 0.437 69.285 68.868 -0.034 0.000 1.136 119 T HN -0.267 nan 8.240 nan 0.000 0.506 120 D N 2.456 122.880 120.400 0.041 0.000 2.116 120 D HA -0.069 4.569 4.640 -0.003 0.000 0.193 120 D C 2.245 178.583 176.300 0.064 0.000 0.998 120 D CA 1.194 55.248 54.000 0.090 0.000 0.836 120 D CB -0.150 40.764 40.800 0.191 0.000 0.951 120 D HN 0.403 nan 8.370 nan 0.000 0.449 121 R N 0.413 120.919 120.500 0.009 0.000 2.081 121 R HA -0.094 4.244 4.340 -0.003 0.000 0.235 121 R C 1.826 178.155 176.300 0.048 0.000 1.131 121 R CA 1.189 57.245 56.100 -0.072 0.000 0.960 121 R CB -0.054 30.070 30.300 -0.293 0.000 0.856 121 R HN 0.199 nan 8.270 nan 0.000 0.436 122 D N -0.085 120.370 120.400 0.091 0.000 2.117 122 D HA -0.096 4.542 4.640 -0.003 0.000 0.198 122 D C 1.978 178.326 176.300 0.079 0.000 0.982 122 D CA 1.004 55.065 54.000 0.102 0.000 0.828 122 D CB -0.027 40.830 40.800 0.094 0.000 0.967 122 D HN -0.000 nan 8.370 nan 0.000 0.464 123 V N 1.827 121.790 119.914 0.081 0.000 2.255 123 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 123 V C 2.627 178.762 176.094 0.069 0.000 1.051 123 V CA 2.009 64.369 62.300 0.099 0.000 1.018 123 V CB -0.844 31.058 31.823 0.131 0.000 0.641 123 V HN 0.171 nan 8.190 nan 0.000 0.445 124 A N -0.115 122.737 122.820 0.053 0.000 1.883 124 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 124 A C 2.449 180.070 177.584 0.062 0.000 1.186 124 A CA 2.297 54.361 52.037 0.044 0.000 0.624 124 A CB -0.920 18.105 19.000 0.042 0.000 0.822 124 A HN 0.604 nan 8.150 nan 0.000 0.444 125 A N -0.362 122.506 122.820 0.079 0.000 1.892 125 A HA -0.254 4.064 4.320 -0.003 0.000 0.218 125 A C 2.063 179.624 177.584 -0.038 0.000 1.188 125 A CA 2.047 54.099 52.037 0.026 0.000 0.631 125 A CB -0.651 18.340 19.000 -0.015 0.000 0.822 125 A HN 0.685 nan 8.150 nan 0.000 0.447 126 E N -1.367 118.835 120.200 0.003 0.000 2.106 126 E HA -0.219 4.129 4.350 -0.003 0.000 0.192 126 E C 1.920 178.566 176.600 0.076 0.000 0.984 126 E CA 1.456 57.865 56.400 0.016 0.000 0.806 126 E CB -0.170 29.558 29.700 0.047 0.000 0.750 126 E HN 0.504 nan 8.360 nan 0.000 0.458 127 M N 0.659 120.325 119.600 0.109 0.000 2.159 127 M HA -0.103 4.375 4.480 -0.003 0.000 0.263 127 M C 1.713 178.094 176.300 0.135 0.000 1.063 127 M CA 1.381 56.771 55.300 0.151 0.000 1.110 127 M CB -0.143 32.537 32.600 0.135 0.000 1.374 127 M HN 0.197 nan 8.290 nan 0.000 0.411 128 I N -0.538 120.091 120.570 0.098 0.000 2.163 128 I HA -0.231 3.937 4.170 -0.003 0.000 0.243 128 I C 2.410 178.683 176.117 0.260 0.000 1.085 128 I CA 1.420 62.786 61.300 0.109 0.000 1.347 128 I CB -1.314 36.691 38.000 0.007 0.000 1.044 128 I HN 0.482 nan 8.210 nan 0.000 0.408 129 G N 0.820 109.755 108.800 0.224 0.000 2.446 129 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 129 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 129 G C 1.791 176.905 174.900 0.356 0.000 1.168 129 G CA 0.611 45.915 45.100 0.340 0.000 0.771 129 G HN 0.320 nan 8.290 nan 0.000 0.551 130 R N -0.965 119.665 120.500 0.216 0.000 2.120 130 R HA 0.039 4.377 4.340 -0.003 0.000 0.234 130 R C 2.458 178.848 176.300 0.150 0.000 1.123 130 R CA 1.328 57.528 56.100 0.167 0.000 0.975 130 R CB -0.336 30.042 30.300 0.129 0.000 0.866 130 R HN 0.351 nan 8.270 nan 0.000 0.446 131 M N 0.420 120.118 119.600 0.164 0.000 2.117 131 M HA -0.130 4.348 4.480 -0.003 0.000 0.262 131 M C 2.293 178.645 176.300 0.086 0.000 1.065 131 M CA 1.573 56.945 55.300 0.121 0.000 1.114 131 M CB -0.264 32.404 32.600 0.114 0.000 1.361 131 M HN 0.011 nan 8.290 nan 0.000 0.408 132 S N -0.384 115.396 115.700 0.134 0.000 2.356 132 S HA -0.099 4.369 4.470 -0.003 0.000 0.223 132 S C 2.049 176.701 174.600 0.085 0.000 1.032 132 S CA 1.506 59.722 58.200 0.027 0.000 1.005 132 S CB -0.562 62.587 63.200 -0.085 0.000 0.867 132 S HN 0.609 nan 8.310 nan 0.000 0.449 133 A N 1.456 124.328 122.820 0.087 0.000 1.883 133 A HA -0.032 4.286 4.320 -0.003 0.000 0.217 133 A C 2.148 179.766 177.584 0.058 0.000 1.186 133 A CA 1.648 53.717 52.037 0.052 0.000 0.624 133 A CB -0.888 18.154 19.000 0.070 0.000 0.822 133 A HN 0.627 nan 8.150 nan 0.000 0.444 134 I N -0.455 120.152 120.570 0.062 0.000 2.127 134 I HA -0.262 3.906 4.170 -0.003 0.000 0.241 134 I C 2.640 178.803 176.117 0.076 0.000 1.075 134 I CA 1.926 63.257 61.300 0.051 0.000 1.334 134 I CB -0.630 37.399 38.000 0.048 0.000 1.040 134 I HN 0.287 nan 8.210 nan 0.000 0.405 135 T N 0.301 114.911 114.554 0.093 0.000 2.746 135 T HA -0.128 4.220 4.350 -0.003 0.000 0.267 135 T C 2.030 176.880 174.700 0.251 0.000 1.039 135 T CA 1.210 63.388 62.100 0.130 0.000 1.142 135 T CB -0.374 68.505 68.868 0.019 0.000 0.866 135 T HN 0.091 nan 8.240 nan 0.000 0.444 136 V N 2.758 122.846 119.914 0.289 0.000 2.282 136 V HA -0.249 3.869 4.120 -0.003 0.000 0.249 136 V C 2.453 178.627 176.094 0.133 0.000 1.057 136 V CA 1.698 64.086 62.300 0.148 0.000 1.032 136 V CB -0.553 31.278 31.823 0.013 0.000 0.645 136 V HN 0.532 nan 8.190 nan 0.000 0.447 137 N N -0.274 118.484 118.700 0.096 0.000 2.270 137 N HA -0.088 4.650 4.740 -0.003 0.000 0.181 137 N C 1.779 177.353 175.510 0.107 0.000 1.016 137 N CA 1.270 54.364 53.050 0.073 0.000 0.870 137 N CB -0.057 38.445 38.487 0.026 0.000 0.979 137 N HN 0.371 nan 8.380 nan 0.000 0.431 138 V N 1.028 121.016 119.914 0.123 0.000 2.261 138 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 138 V C 2.086 178.277 176.094 0.161 0.000 1.047 138 V CA 1.560 63.943 62.300 0.138 0.000 1.015 138 V CB -0.787 31.102 31.823 0.110 0.000 0.642 138 V HN 0.293 nan 8.190 nan 0.000 0.446 139 Y N 1.036 121.375 120.300 0.065 0.000 2.128 139 Y HA -0.278 4.270 4.550 -0.003 0.000 0.284 139 Y C 2.789 178.720 175.900 0.052 0.000 1.154 139 Y CA 1.985 60.123 58.100 0.064 0.000 1.149 139 Y CB -0.148 38.359 38.460 0.079 0.000 0.976 139 Y HN 0.067 nan 8.280 nan 0.000 0.505 140 R N -1.248 119.246 120.500 -0.011 0.000 2.081 140 R HA -0.217 4.121 4.340 -0.003 0.000 0.235 140 R C 2.191 178.448 176.300 -0.071 0.000 1.131 140 R CA 1.579 57.622 56.100 -0.096 0.000 0.960 140 R CB -0.660 29.652 30.300 0.021 0.000 0.856 140 R HN 0.451 nan 8.270 nan 0.000 0.436 141 H N 0.966 119.986 119.070 -0.083 0.000 2.290 141 H HA -0.063 4.491 4.556 -0.003 0.000 0.298 141 H C 1.858 177.131 175.328 -0.092 0.000 1.087 141 H CA 1.872 57.880 56.048 -0.066 0.000 1.291 141 H CB -0.286 29.456 29.762 -0.033 0.000 1.369 141 H HN 0.074 nan 8.280 nan 0.000 0.492 142 I N -0.301 120.133 120.570 -0.226 0.000 2.248 142 I HA -0.260 3.908 4.170 -0.003 0.000 0.248 142 I C 1.483 177.435 176.117 -0.276 0.000 1.107 142 I CA 1.091 62.229 61.300 -0.271 0.000 1.373 142 I CB -0.114 37.796 38.000 -0.151 0.000 1.055 142 I HN 0.326 nan 8.210 nan 0.000 0.418 143 M N -0.324 119.080 119.600 -0.326 0.000 2.561 143 M HA 0.071 4.549 4.480 -0.003 0.000 0.238 143 M C 0.541 176.731 176.300 -0.184 0.000 1.131 143 M CA 0.168 55.291 55.300 -0.296 0.000 1.046 143 M CB -1.384 30.929 32.600 -0.480 0.000 1.532 143 M HN 0.192 nan 8.290 nan 0.000 0.497 144 N N 1.484 120.085 118.700 -0.165 0.000 2.738 144 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 144 N C -1.041 174.435 175.510 -0.056 0.000 1.047 144 N CA 0.583 53.577 53.050 -0.093 0.000 0.707 144 N CB -0.741 37.697 38.487 -0.082 0.000 0.937 144 N HN 0.396 nan 8.380 nan 0.000 0.545 145 M N 0.355 119.924 119.600 -0.052 0.000 2.664 145 M HA 0.563 5.041 4.480 -0.003 0.000 0.314 145 M C -1.888 174.412 176.300 0.001 0.000 1.200 145 M CA -1.789 53.495 55.300 -0.027 0.000 0.916 145 M CB 1.635 34.213 32.600 -0.037 0.000 1.717 145 M HN -0.054 nan 8.290 nan 0.000 0.470 146 P HA 0.185 nan 4.420 nan 0.000 0.272 146 P C -1.082 176.224 177.300 0.011 0.000 1.240 146 P CA -0.386 62.721 63.100 0.010 0.000 0.791 146 P CB 0.234 31.937 31.700 0.006 0.000 0.978 147 A N 1.240 124.064 122.820 0.007 0.000 2.483 147 A HA 0.199 4.517 4.320 -0.003 0.000 0.238 147 A C 0.354 177.936 177.584 -0.004 0.000 1.070 147 A CA 0.400 52.438 52.037 0.001 0.000 0.770 147 A CB -0.265 18.729 19.000 -0.010 0.000 1.008 147 A HN 0.628 nan 8.150 nan 0.000 0.497 148 E N 0.635 120.830 120.200 -0.009 0.000 2.372 148 E HA 0.511 4.859 4.350 -0.003 0.000 0.279 148 E C -1.965 174.615 176.600 -0.034 0.000 0.946 148 E CA -0.635 55.752 56.400 -0.022 0.000 0.769 148 E CB 1.535 31.218 29.700 -0.028 0.000 1.230 148 E HN 0.509 nan 8.360 nan 0.000 0.442 149 L N 3.316 124.515 121.223 -0.039 0.000 2.325 149 L HA 0.481 4.819 4.340 -0.003 0.000 0.278 149 L C -2.320 174.484 176.870 -0.110 0.000 1.023 149 L CA -1.798 53.011 54.840 -0.051 0.000 0.811 149 L CB 1.074 43.128 42.059 -0.010 0.000 1.249 149 L HN 0.345 nan 8.230 nan 0.000 0.431 150 P HA 0.253 nan 4.420 nan 0.000 0.272 150 P C -1.239 175.891 177.300 -0.283 0.000 1.223 150 P CA -0.468 62.385 63.100 -0.411 0.000 0.784 150 P CB 0.597 31.754 31.700 -0.904 0.000 0.923 151 K N 2.289 122.590 120.400 -0.165 0.000 2.328 151 K HA 0.528 4.846 4.320 -0.003 0.000 0.246 151 K C -2.502 174.192 176.600 0.158 0.000 0.955 151 K CA -2.318 54.001 56.287 0.053 0.000 0.817 151 K CB 0.768 33.284 32.500 0.027 0.000 1.208 151 K HN 0.250 nan 8.250 nan 0.000 0.432 152 P HA -0.051 nan 4.420 nan 0.000 0.265 152 P C -0.821 176.568 177.300 0.149 0.000 1.187 152 P CA 0.144 63.389 63.100 0.242 0.000 0.766 152 P CB 0.742 32.532 31.700 0.149 0.000 0.820 153 S N 0.593 116.384 115.700 0.151 0.000 2.843 153 S HA 0.314 4.782 4.470 -0.003 0.000 0.301 153 S C 0.331 174.996 174.600 0.108 0.000 1.206 153 S CA -0.572 57.690 58.200 0.102 0.000 0.875 153 S CB 0.453 63.700 63.200 0.079 0.000 1.248 153 S HN 0.165 nan 8.310 nan 0.000 0.555 154 D N 1.536 121.989 120.400 0.088 0.000 2.309 154 D HA 0.160 4.798 4.640 -0.003 0.000 0.212 154 D C 0.660 177.028 176.300 0.114 0.000 0.968 154 D CA 1.732 55.785 54.000 0.087 0.000 0.882 154 D CB -0.014 40.826 40.800 0.067 0.000 0.918 154 D HN 0.707 nan 8.370 nan 0.000 0.503 155 S N -2.319 113.467 115.700 0.143 0.000 2.547 155 S HA 0.184 4.652 4.470 -0.003 0.000 0.270 155 S C 0.265 175.021 174.600 0.259 0.000 1.150 155 S CA -0.972 57.344 58.200 0.194 0.000 0.850 155 S CB 0.516 63.816 63.200 0.168 0.000 1.118 155 S HN 0.024 nan 8.310 nan 0.000 0.461 156 Y N 2.584 122.996 120.300 0.186 0.000 2.128 156 Y HA -0.050 4.498 4.550 -0.003 0.000 0.284 156 Y C 2.523 178.552 175.900 0.215 0.000 1.154 156 Y CA 2.750 60.990 58.100 0.233 0.000 1.149 156 Y CB -0.792 37.797 38.460 0.216 0.000 0.976 156 Y HN 0.951 nan 8.280 nan 0.000 0.505 157 A N 0.183 123.195 122.820 0.320 0.000 1.892 157 A HA -0.311 4.007 4.320 -0.003 0.000 0.218 157 A C 2.240 179.930 177.584 0.177 0.000 1.188 157 A CA 2.142 54.328 52.037 0.249 0.000 0.631 157 A CB -1.036 18.116 19.000 0.253 0.000 0.822 157 A HN 0.685 nan 8.150 nan 0.000 0.447 158 E N -0.280 120.001 120.200 0.135 0.000 2.072 158 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 158 E C 2.137 178.749 176.600 0.019 0.000 0.985 158 E CA 1.272 57.720 56.400 0.081 0.000 0.801 158 E CB -0.100 29.647 29.700 0.079 0.000 0.750 158 E HN 0.560 nan 8.360 nan 0.000 0.452 159 S N 0.351 116.055 115.700 0.007 0.000 2.370 159 S HA -0.160 4.308 4.470 -0.003 0.000 0.226 159 S C 1.486 175.966 174.600 -0.200 0.000 1.033 159 S CA 1.231 59.368 58.200 -0.106 0.000 1.011 159 S CB -0.462 62.660 63.200 -0.129 0.000 0.852 159 S HN 0.402 nan 8.310 nan 0.000 0.457 160 F N 2.531 122.291 119.950 -0.315 0.000 2.051 160 F HA -0.040 4.485 4.527 -0.003 0.000 0.296 160 F C 1.846 177.528 175.800 -0.197 0.000 1.122 160 F CA 1.262 59.076 58.000 -0.311 0.000 1.201 160 F CB -0.651 38.154 39.000 -0.327 0.000 0.978 160 F HN 0.074 nan 8.300 nan 0.000 0.472 161 L N 0.287 121.282 121.223 -0.380 0.000 2.042 161 L HA -0.278 4.060 4.340 -0.003 0.000 0.210 161 L C 2.266 178.969 176.870 -0.277 0.000 1.076 161 L CA 1.518 56.122 54.840 -0.392 0.000 0.749 161 L CB -1.049 41.009 42.059 -0.000 0.000 0.893 161 L HN 0.210 nan 8.230 nan 0.000 0.432 162 N N 0.479 119.088 118.700 -0.152 0.000 2.104 162 N HA -0.169 4.569 4.740 -0.003 0.000 0.190 162 N C 1.855 177.280 175.510 -0.141 0.000 1.024 162 N CA 1.678 54.674 53.050 -0.091 0.000 0.853 162 N CB -0.398 38.054 38.487 -0.058 0.000 1.008 162 N HN 0.331 nan 8.380 nan 0.000 0.424 163 A N 0.669 123.351 122.820 -0.231 0.000 1.898 163 A HA 0.140 4.458 4.320 -0.003 0.000 0.216 163 A C 2.329 179.755 177.584 -0.263 0.000 1.181 163 A CA 1.757 53.662 52.037 -0.219 0.000 0.620 163 A CB -0.845 18.013 19.000 -0.237 0.000 0.819 163 A HN 0.309 nan 8.150 nan 0.000 0.442 164 A N -1.162 121.340 122.820 -0.531 0.000 1.902 164 A HA 0.049 4.367 4.320 -0.003 0.000 0.217 164 A C 1.819 179.171 177.584 -0.386 0.000 1.181 164 A CA 1.586 53.263 52.037 -0.599 0.000 0.623 164 A CB -0.617 17.640 19.000 -1.239 0.000 0.818 164 A HN 0.456 nan 8.150 nan 0.000 0.443 165 F N -1.027 118.812 119.950 -0.186 0.000 2.569 165 F HA 0.328 4.853 4.527 -0.003 0.000 0.295 165 F C 1.950 177.721 175.800 -0.048 0.000 1.115 165 F CA 0.221 58.161 58.000 -0.100 0.000 1.450 165 F CB -0.474 38.408 39.000 -0.197 0.000 1.107 165 F HN 0.369 nan 8.300 nan 0.000 0.563 166 G N 1.364 110.213 108.800 0.081 0.000 2.160 166 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.244 166 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.244 166 G C 0.129 175.054 174.900 0.041 0.000 1.022 166 G CA 0.290 45.417 45.100 0.044 0.000 0.741 166 G HN 0.615 nan 8.290 nan 0.000 0.508 167 R N -2.070 118.459 120.500 0.048 0.000 2.716 167 R HA 0.703 5.041 4.340 -0.003 0.000 0.271 167 R C -0.521 175.790 176.300 0.019 0.000 1.028 167 R CA -1.239 54.874 56.100 0.022 0.000 0.883 167 R CB 1.044 31.348 30.300 0.007 0.000 1.250 167 R HN 0.047 nan 8.270 nan 0.000 0.465 168 K N 0.969 121.372 120.400 0.003 0.000 2.412 168 K HA 0.291 4.609 4.320 -0.003 0.000 0.281 168 K C -0.313 176.290 176.600 0.005 0.000 1.027 168 K CA 0.173 56.462 56.287 0.005 0.000 0.989 168 K CB 1.052 33.552 32.500 0.001 0.000 0.935 168 K HN 0.660 nan 8.250 nan 0.000 0.475 169 A N 2.939 125.772 122.820 0.021 0.000 2.371 169 A HA 0.188 4.506 4.320 -0.003 0.000 0.257 169 A C 0.353 177.946 177.584 0.015 0.000 1.089 169 A CA -0.405 51.649 52.037 0.028 0.000 0.794 169 A CB 0.303 19.342 19.000 0.064 0.000 1.029 169 A HN 0.808 nan 8.150 nan 0.000 0.488 170 T N -0.811 113.745 114.554 0.003 0.000 2.849 170 T HA 0.304 4.652 4.350 -0.003 0.000 0.284 170 T C 0.951 175.662 174.700 0.018 0.000 1.004 170 T CA 0.110 62.211 62.100 0.001 0.000 1.021 170 T CB 0.892 69.751 68.868 -0.015 0.000 1.013 170 T HN 0.760 nan 8.240 nan 0.000 0.527 171 K N 0.516 120.925 120.400 0.015 0.000 2.209 171 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 171 K C 1.991 178.605 176.600 0.025 0.000 1.048 171 K CA 1.673 57.974 56.287 0.023 0.000 0.940 171 K CB -0.193 32.317 32.500 0.016 0.000 0.729 171 K HN 0.793 nan 8.250 nan 0.000 0.451 172 E N 0.990 121.198 120.200 0.014 0.000 2.051 172 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 172 E C 1.665 178.286 176.600 0.035 0.000 0.991 172 E CA 1.547 57.955 56.400 0.013 0.000 0.799 172 E CB 0.038 29.736 29.700 -0.004 0.000 0.748 172 E HN 0.535 nan 8.360 nan 0.000 0.449 173 E N 0.227 120.453 120.200 0.042 0.000 2.072 173 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 173 E C 2.179 178.853 176.600 0.123 0.000 0.985 173 E CA 1.197 57.646 56.400 0.081 0.000 0.801 173 E CB -0.075 29.663 29.700 0.064 0.000 0.750 173 E HN 0.345 nan 8.360 nan 0.000 0.452 174 I N 1.337 121.967 120.570 0.101 0.000 2.163 174 I HA -0.297 3.871 4.170 -0.003 0.000 0.243 174 I C 2.358 178.546 176.117 0.119 0.000 1.085 174 I CA 1.646 63.017 61.300 0.119 0.000 1.347 174 I CB -0.232 37.823 38.000 0.092 0.000 1.044 174 I HN 0.117 nan 8.210 nan 0.000 0.408 175 D N 0.866 121.316 120.400 0.083 0.000 2.117 175 D HA -0.186 4.452 4.640 -0.003 0.000 0.197 175 D C 2.149 178.489 176.300 0.066 0.000 0.987 175 D CA 1.493 55.531 54.000 0.063 0.000 0.829 175 D CB 0.028 40.847 40.800 0.033 0.000 0.961 175 D HN 0.297 nan 8.370 nan 0.000 0.460 176 A N -0.012 122.854 122.820 0.077 0.000 1.883 176 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 176 A C 2.222 179.898 177.584 0.154 0.000 1.186 176 A CA 2.037 54.128 52.037 0.089 0.000 0.624 176 A CB -0.842 18.217 19.000 0.098 0.000 0.822 176 A HN 0.392 nan 8.150 nan 0.000 0.444 177 M N 0.291 120.022 119.600 0.219 0.000 2.159 177 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 177 M C 1.685 178.129 176.300 0.240 0.000 1.063 177 M CA 2.119 57.599 55.300 0.301 0.000 1.110 177 M CB -0.857 31.957 32.600 0.357 0.000 1.374 177 M HN 0.550 nan 8.290 nan 0.000 0.411 178 N N -1.367 117.442 118.700 0.182 0.000 2.142 178 N HA -0.132 4.606 4.740 -0.003 0.000 0.186 178 N C 1.340 176.907 175.510 0.096 0.000 1.023 178 N CA 2.098 55.239 53.050 0.153 0.000 0.852 178 N CB -0.202 38.359 38.487 0.124 0.000 0.998 178 N HN 0.407 nan 8.380 nan 0.000 0.424 179 T N -0.261 114.319 114.554 0.044 0.000 2.708 179 T HA -0.056 4.292 4.350 -0.003 0.000 0.266 179 T C 1.853 176.499 174.700 -0.090 0.000 1.037 179 T CA 1.275 63.343 62.100 -0.054 0.000 1.146 179 T CB -0.632 68.165 68.868 -0.118 0.000 0.865 179 T HN 0.430 nan 8.240 nan 0.000 0.435 180 A N 1.235 124.075 122.820 0.034 0.000 1.908 180 A HA -0.040 4.278 4.320 -0.003 0.000 0.218 180 A C 2.300 180.027 177.584 0.238 0.000 1.181 180 A CA 1.323 53.475 52.037 0.191 0.000 0.627 180 A CB -0.910 18.356 19.000 0.443 0.000 0.818 180 A HN 0.478 nan 8.150 nan 0.000 0.445 181 L N -0.669 120.679 121.223 0.209 0.000 2.046 181 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 181 L C 2.509 179.447 176.870 0.113 0.000 1.077 181 L CA 1.354 56.298 54.840 0.173 0.000 0.747 181 L CB -0.501 41.664 42.059 0.176 0.000 0.896 181 L HN 0.394 nan 8.230 nan 0.000 0.432 182 I N -0.434 120.188 120.570 0.087 0.000 2.179 182 I HA -0.322 3.846 4.170 -0.003 0.000 0.242 182 I C 2.431 178.633 176.117 0.142 0.000 1.088 182 I CA 1.385 62.755 61.300 0.115 0.000 1.357 182 I CB -0.295 37.756 38.000 0.085 0.000 1.051 182 I HN 0.209 nan 8.210 nan 0.000 0.409 183 L N -0.630 120.569 121.223 -0.040 0.000 2.079 183 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 183 L C 2.041 178.883 176.870 -0.046 0.000 1.081 183 L CA 1.682 56.421 54.840 -0.169 0.000 0.752 183 L CB -0.526 41.164 42.059 -0.616 0.000 0.896 183 L HN 0.301 nan 8.230 nan 0.000 0.433 184 Y N -0.981 119.341 120.300 0.036 0.000 2.466 184 Y HA -0.045 4.503 4.550 -0.003 0.000 0.272 184 Y C 2.424 178.290 175.900 -0.057 0.000 1.169 184 Y CA -0.259 57.797 58.100 -0.072 0.000 1.285 184 Y CB 0.065 38.401 38.460 -0.206 0.000 1.078 184 Y HN 0.103 nan 8.280 nan 0.000 0.523 185 T N -0.274 114.321 114.554 0.069 0.000 2.665 185 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 185 T C 0.276 174.729 174.700 -0.413 0.000 1.035 185 T CA 1.834 63.767 62.100 -0.277 0.000 1.151 185 T CB -0.195 68.360 68.868 -0.522 0.000 0.862 185 T HN 0.271 nan 8.240 nan 0.000 0.438 186 D N -1.929 118.362 120.400 -0.183 0.000 2.663 186 D HA 0.256 4.894 4.640 -0.003 0.000 0.233 186 D C -1.178 175.380 176.300 0.430 0.000 1.240 186 D CA -0.641 53.350 54.000 -0.015 0.000 0.774 186 D CB 1.058 41.719 40.800 -0.232 0.000 1.443 186 D HN 0.125 nan 8.370 nan 0.000 0.441 187 H N 2.989 122.232 119.070 0.289 0.000 3.038 187 H HA 0.175 4.729 4.556 -0.003 0.000 0.223 187 H C 0.296 175.775 175.328 0.251 0.000 1.400 187 H CA 0.124 56.371 56.048 0.333 0.000 1.153 187 H CB 0.318 30.308 29.762 0.379 0.000 2.234 187 H HN 0.725 nan 8.280 nan 0.000 0.541 188 E N -0.313 120.007 120.200 0.200 0.000 3.130 188 E HA -0.277 4.071 4.350 -0.003 0.000 0.381 188 E C -0.497 176.013 176.600 -0.149 0.000 1.488 188 E CA 2.108 58.562 56.400 0.090 0.000 1.362 188 E CB -1.038 28.673 29.700 0.018 0.000 1.656 188 E HN 0.213 nan 8.360 nan 0.000 0.504 189 V N -0.270 119.597 119.914 -0.079 0.000 2.326 189 V HA 0.517 4.635 4.120 -0.003 0.000 0.254 189 V C -2.044 174.036 176.094 -0.023 0.000 1.022 189 V CA -0.804 61.438 62.300 -0.095 0.000 1.074 189 V CB 0.418 32.179 31.823 -0.103 0.000 1.305 189 V HN 0.272 nan 8.190 nan 0.000 0.506 190 P HA 0.283 nan 4.420 nan 0.000 0.275 190 P C 1.245 178.498 177.300 -0.079 0.000 1.270 190 P CA 0.516 63.613 63.100 -0.006 0.000 0.791 190 P CB 1.203 33.003 31.700 0.166 0.000 1.089 191 A N 0.698 123.346 122.820 -0.288 0.000 1.940 191 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 191 A C 2.299 179.878 177.584 -0.008 0.000 1.176 191 A CA 2.448 54.379 52.037 -0.175 0.000 0.631 191 A CB -1.782 17.076 19.000 -0.237 0.000 0.814 191 A HN 0.685 nan 8.150 nan 0.000 0.446 192 S N -0.600 115.233 115.700 0.223 0.000 2.348 192 S HA -0.170 4.298 4.470 -0.003 0.000 0.221 192 S C 1.887 176.471 174.600 -0.027 0.000 1.033 192 S CA 1.905 60.215 58.200 0.183 0.000 1.010 192 S CB -1.432 62.029 63.200 0.436 0.000 0.891 192 S HN 0.495 nan 8.310 nan 0.000 0.442 193 T N 2.238 116.908 114.554 0.193 0.000 2.759 193 T HA -0.100 4.248 4.350 -0.003 0.000 0.269 193 T C 1.987 176.708 174.700 0.034 0.000 1.042 193 T CA 1.945 64.124 62.100 0.133 0.000 1.140 193 T CB -1.107 67.848 68.868 0.146 0.000 0.864 193 T HN 0.583 nan 8.240 nan 0.000 0.455 194 T N 1.976 116.511 114.554 -0.032 0.000 2.708 194 T HA -0.036 4.312 4.350 -0.003 0.000 0.266 194 T C 2.441 177.064 174.700 -0.128 0.000 1.037 194 T CA 1.198 63.244 62.100 -0.090 0.000 1.146 194 T CB -0.578 68.237 68.868 -0.088 0.000 0.865 194 T HN 0.465 nan 8.240 nan 0.000 0.435 195 A N 1.364 124.108 122.820 -0.127 0.000 1.902 195 A HA 0.118 4.436 4.320 -0.003 0.000 0.217 195 A C 2.632 180.082 177.584 -0.222 0.000 1.181 195 A CA 1.850 53.791 52.037 -0.160 0.000 0.623 195 A CB -1.344 17.566 19.000 -0.149 0.000 0.818 195 A HN 0.514 nan 8.150 nan 0.000 0.443 196 G N -0.248 108.411 108.800 -0.235 0.000 2.418 196 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.217 196 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.217 196 G C 1.560 176.102 174.900 -0.597 0.000 1.158 196 G CA 0.998 45.868 45.100 -0.383 0.000 0.771 196 G HN 0.423 nan 8.290 nan 0.000 0.545 197 L N 0.217 121.268 121.223 -0.288 0.000 2.042 197 L HA -0.114 4.224 4.340 -0.003 0.000 0.210 197 L C 3.031 179.627 176.870 -0.456 0.000 1.076 197 L CA 0.606 55.199 54.840 -0.411 0.000 0.749 197 L CB -0.488 41.338 42.059 -0.388 0.000 0.893 197 L HN 0.095 nan 8.230 nan 0.000 0.432 198 V N -0.009 119.708 119.914 -0.327 0.000 2.287 198 V HA -0.340 3.778 4.120 -0.003 0.000 0.248 198 V C 2.751 178.706 176.094 -0.231 0.000 1.053 198 V CA 1.919 64.070 62.300 -0.248 0.000 1.027 198 V CB -1.017 30.700 31.823 -0.176 0.000 0.646 198 V HN 0.510 nan 8.190 nan 0.000 0.447 199 A N 0.527 123.191 122.820 -0.260 0.000 1.883 199 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 199 A C 2.340 179.792 177.584 -0.220 0.000 1.186 199 A CA 2.370 54.271 52.037 -0.226 0.000 0.624 199 A CB -0.786 18.065 19.000 -0.248 0.000 0.822 199 A HN 0.740 nan 8.150 nan 0.000 0.444 200 V N -1.346 118.361 119.914 -0.346 0.000 3.041 200 V HA -0.065 4.053 4.120 -0.003 0.000 0.260 200 V C 2.188 178.158 176.094 -0.206 0.000 1.105 200 V CA 1.935 64.080 62.300 -0.257 0.000 1.125 200 V CB -1.021 30.565 31.823 -0.395 0.000 0.730 200 V HN 0.704 nan 8.190 nan 0.000 0.479 201 S N 1.897 117.482 115.700 -0.191 0.000 2.507 201 S HA -0.157 4.311 4.470 -0.003 0.000 0.235 201 S C 1.757 176.337 174.600 -0.033 0.000 0.988 201 S CA 1.467 59.636 58.200 -0.051 0.000 0.944 201 S CB -1.121 62.037 63.200 -0.070 0.000 0.762 201 S HN 0.931 nan 8.310 nan 0.000 0.526 202 T N -0.781 113.745 114.554 -0.046 0.000 3.122 202 T HA 0.414 4.762 4.350 -0.003 0.000 0.250 202 T C 0.827 175.544 174.700 0.028 0.000 1.067 202 T CA 0.067 62.161 62.100 -0.010 0.000 0.966 202 T CB -0.771 68.089 68.868 -0.013 0.000 1.002 202 T HN 0.498 nan 8.240 nan 0.000 0.542 203 L N 0.193 121.433 121.223 0.027 0.000 4.291 203 L HA -0.193 4.145 4.340 -0.003 0.000 0.413 203 L C 0.815 177.880 176.870 0.325 0.000 1.162 203 L CA 0.049 54.972 54.840 0.139 0.000 0.961 203 L CB -2.873 39.268 42.059 0.137 0.000 2.095 203 L HN 0.443 nan 8.230 nan 0.000 0.838 204 S N 0.959 116.786 115.700 0.211 0.000 2.569 204 S HA 0.117 4.585 4.470 -0.003 0.000 0.274 204 S C 0.615 175.429 174.600 0.357 0.000 1.353 204 S CA 0.042 58.361 58.200 0.199 0.000 1.023 204 S CB 0.509 63.741 63.200 0.054 0.000 0.876 204 S HN 0.455 nan 8.310 nan 0.000 0.540 205 D N 2.619 123.098 120.400 0.132 0.000 2.361 205 D HA -0.055 4.583 4.640 -0.003 0.000 0.239 205 D C 1.264 177.294 176.300 -0.450 0.000 1.200 205 D CA -0.423 53.414 54.000 -0.272 0.000 0.915 205 D CB 0.396 41.003 40.800 -0.322 0.000 1.170 205 D HN 0.573 nan 8.370 nan 0.000 0.444 206 M N 1.066 119.914 119.600 -1.253 0.000 2.108 206 M HA -0.208 4.270 4.480 -0.003 0.000 0.261 206 M C 1.556 177.554 176.300 -0.502 0.000 1.066 206 M CA 1.532 56.378 55.300 -0.756 0.000 1.107 206 M CB -0.509 31.391 32.600 -1.166 0.000 1.356 206 M HN 0.526 nan 8.290 nan 0.000 0.406 207 Y N -0.916 119.182 120.300 -0.336 0.000 2.242 207 Y HA -0.108 4.440 4.550 -0.004 0.000 0.291 207 Y C 2.557 178.395 175.900 -0.104 0.000 1.137 207 Y CA 1.397 59.407 58.100 -0.149 0.000 1.181 207 Y CB -1.014 37.359 38.460 -0.146 0.000 0.989 207 Y HN 0.251 nan 8.280 nan 0.000 0.527 208 S N -0.011 115.688 115.700 -0.002 0.000 2.368 208 S HA -0.148 4.320 4.470 -0.003 0.000 0.224 208 S C 2.435 176.961 174.600 -0.123 0.000 1.029 208 S CA 1.079 59.252 58.200 -0.045 0.000 0.988 208 S CB -0.998 62.176 63.200 -0.044 0.000 0.838 208 S HN 0.666 nan 8.310 nan 0.000 0.462 209 G N 1.848 110.527 108.800 -0.202 0.000 2.469 209 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.219 209 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.219 209 G C 1.327 176.120 174.900 -0.178 0.000 1.150 209 G CA 0.866 45.706 45.100 -0.433 0.000 0.763 209 G HN 0.500 nan 8.290 nan 0.000 0.561 210 I N 0.722 121.331 120.570 0.065 0.000 2.315 210 I HA -0.132 4.036 4.170 -0.003 0.000 0.248 210 I C 2.973 179.022 176.117 -0.113 0.000 1.117 210 I CA 1.337 62.678 61.300 0.069 0.000 1.404 210 I CB -0.401 37.735 38.000 0.225 0.000 1.071 210 I HN 0.085 nan 8.210 nan 0.000 0.419 211 T N 0.824 115.343 114.554 -0.057 0.000 2.684 211 T HA -0.202 4.146 4.350 -0.003 0.000 0.267 211 T C 2.079 176.694 174.700 -0.142 0.000 1.036 211 T CA 1.559 63.616 62.100 -0.071 0.000 1.148 211 T CB -0.356 68.494 68.868 -0.030 0.000 0.863 211 T HN 0.485 nan 8.240 nan 0.000 0.436 212 A N 1.298 124.011 122.820 -0.179 0.000 1.933 212 A HA 0.160 4.478 4.320 -0.003 0.000 0.218 212 A C 2.614 180.031 177.584 -0.277 0.000 1.175 212 A CA 1.809 53.726 52.037 -0.200 0.000 0.628 212 A CB -0.991 17.884 19.000 -0.209 0.000 0.814 212 A HN 0.517 nan 8.150 nan 0.000 0.444 213 A N -0.346 122.198 122.820 -0.459 0.000 1.898 213 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 213 A C 2.141 179.350 177.584 -0.625 0.000 1.181 213 A CA 1.344 52.907 52.037 -0.790 0.000 0.620 213 A CB -0.537 17.382 19.000 -1.801 0.000 0.819 213 A HN 0.455 nan 8.150 nan 0.000 0.442 214 L N -0.639 120.307 121.223 -0.461 0.000 2.046 214 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 214 L C 3.104 179.909 176.870 -0.107 0.000 1.077 214 L CA 1.019 55.774 54.840 -0.142 0.000 0.747 214 L CB -0.574 41.466 42.059 -0.031 0.000 0.896 214 L HN 0.425 nan 8.230 nan 0.000 0.432 215 A N 0.140 122.888 122.820 -0.119 0.000 1.892 215 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 215 A C 2.505 180.048 177.584 -0.068 0.000 1.188 215 A CA 2.151 54.139 52.037 -0.083 0.000 0.631 215 A CB -0.788 18.162 19.000 -0.084 0.000 0.822 215 A HN 0.430 nan 8.150 nan 0.000 0.447 216 A N -0.957 121.816 122.820 -0.078 0.000 1.897 216 A HA 0.073 4.391 4.320 -0.003 0.000 0.215 216 A C 2.103 179.707 177.584 0.034 0.000 1.181 216 A CA 1.519 53.550 52.037 -0.011 0.000 0.620 216 A CB -0.567 18.433 19.000 0.001 0.000 0.821 216 A HN 0.690 nan 8.150 nan 0.000 0.443 217 L N 0.097 121.290 121.223 -0.050 0.000 2.131 217 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 217 L C 2.220 178.952 176.870 -0.229 0.000 1.092 217 L CA 2.338 57.021 54.840 -0.262 0.000 0.759 217 L CB -0.432 41.473 42.059 -0.256 0.000 0.903 217 L HN 0.445 nan 8.230 nan 0.000 0.435 218 K N -0.270 120.061 120.400 -0.114 0.000 2.152 218 K HA -0.067 4.251 4.320 -0.003 0.000 0.206 218 K C 0.981 177.553 176.600 -0.045 0.000 1.048 218 K CA 0.774 57.013 56.287 -0.080 0.000 0.933 218 K CB -0.504 31.966 32.500 -0.051 0.000 0.721 218 K HN 0.472 nan 8.250 nan 0.000 0.447 219 G N 1.373 110.165 108.800 -0.013 0.000 2.544 219 G HA2 0.039 3.997 3.960 -0.003 0.000 0.242 219 G HA3 0.039 3.997 3.960 -0.003 0.000 0.242 219 G C -1.720 173.201 174.900 0.035 0.000 1.247 219 G CA -1.045 44.064 45.100 0.015 0.000 0.840 219 G HN 0.146 nan 8.290 nan 0.000 0.578 220 P HA -0.070 nan 4.420 nan 0.000 0.226 220 P C 1.573 178.919 177.300 0.076 0.000 1.153 220 P CA 0.749 63.878 63.100 0.049 0.000 0.777 220 P CB 0.247 31.968 31.700 0.035 0.000 0.794 221 L N -2.417 118.852 121.223 0.078 0.000 2.418 221 L HA 0.020 4.358 4.340 -0.003 0.000 0.218 221 L C 2.330 179.289 176.870 0.149 0.000 1.125 221 L CA 0.609 55.502 54.840 0.088 0.000 0.835 221 L CB -0.766 41.321 42.059 0.046 0.000 0.953 221 L HN 0.143 nan 8.230 nan 0.000 0.454 222 H N -0.278 118.811 119.070 0.030 0.000 4.873 222 H HA 0.269 4.823 4.556 -0.003 0.000 0.150 222 H C 1.590 176.953 175.328 0.058 0.000 1.395 222 H CA 0.534 56.605 56.048 0.038 0.000 0.838 222 H CB -0.255 29.500 29.762 -0.010 0.000 1.471 222 H HN -0.136 nan 8.280 nan 0.000 0.374 223 G N -0.769 107.858 108.800 -0.287 0.000 2.484 223 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.218 223 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.218 223 G C 1.556 176.418 174.900 -0.064 0.000 1.130 223 G CA 0.619 45.502 45.100 -0.361 0.000 0.784 223 G HN 0.623 nan 8.290 nan 0.000 0.543 224 G N 1.021 109.799 108.800 -0.037 0.000 2.479 224 G HA2 0.053 4.011 3.960 -0.003 0.000 0.220 224 G HA3 0.053 4.011 3.960 -0.003 0.000 0.220 224 G C 1.882 176.819 174.900 0.062 0.000 1.115 224 G CA 1.227 46.334 45.100 0.011 0.000 0.757 224 G HN 0.565 nan 8.290 nan 0.000 0.560 225 A N 1.079 123.963 122.820 0.106 0.000 2.024 225 A HA 0.232 4.550 4.320 -0.003 0.000 0.220 225 A C 2.763 180.423 177.584 0.126 0.000 1.164 225 A CA 1.987 54.098 52.037 0.123 0.000 0.643 225 A CB -0.570 18.534 19.000 0.174 0.000 0.806 225 A HN 0.748 nan 8.150 nan 0.000 0.451 226 A N -0.591 122.338 122.820 0.182 0.000 1.940 226 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 226 A C 2.023 179.749 177.584 0.238 0.000 1.176 226 A CA 1.883 54.055 52.037 0.225 0.000 0.631 226 A CB -0.350 18.838 19.000 0.313 0.000 0.814 226 A HN 0.672 nan 8.150 nan 0.000 0.446 227 E N -1.042 119.252 120.200 0.157 0.000 2.166 227 E HA 0.159 4.507 4.350 -0.003 0.000 0.192 227 E C 2.142 178.743 176.600 0.002 0.000 0.967 227 E CA 0.538 56.991 56.400 0.089 0.000 0.840 227 E CB -0.082 29.607 29.700 -0.019 0.000 0.795 227 E HN 0.514 nan 8.360 nan 0.000 0.470 228 A N 1.240 124.058 122.820 -0.003 0.000 1.933 228 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 228 A C 2.297 179.804 177.584 -0.128 0.000 1.175 228 A CA 1.641 53.657 52.037 -0.034 0.000 0.628 228 A CB -0.543 18.464 19.000 0.012 0.000 0.814 228 A HN 0.356 nan 8.150 nan 0.000 0.444 229 A N -0.260 122.458 122.820 -0.170 0.000 1.873 229 A HA -0.042 4.276 4.320 -0.003 0.000 0.215 229 A C 2.171 179.127 177.584 -1.047 0.000 1.186 229 A CA 1.404 53.181 52.037 -0.433 0.000 0.616 229 A CB -0.550 18.264 19.000 -0.310 0.000 0.823 229 A HN 0.578 nan 8.150 nan 0.000 0.442 230 I N -0.517 119.627 120.570 -0.710 0.000 2.394 230 I HA -0.178 3.990 4.170 -0.003 0.000 0.251 230 I C 2.559 178.417 176.117 -0.433 0.000 1.136 230 I CA 1.087 61.981 61.300 -0.676 0.000 1.425 230 I CB -0.111 37.863 38.000 -0.043 0.000 1.079 230 I HN 0.331 nan 8.210 nan 0.000 0.425 231 A N 0.182 122.840 122.820 -0.270 0.000 1.978 231 A HA -0.282 4.036 4.320 -0.003 0.000 0.220 231 A C 2.131 179.590 177.584 -0.208 0.000 1.170 231 A CA 1.733 53.671 52.037 -0.164 0.000 0.636 231 A CB -0.575 18.376 19.000 -0.083 0.000 0.810 231 A HN 0.604 nan 8.150 nan 0.000 0.448 232 Q N -1.116 118.473 119.800 -0.351 0.000 2.030 232 Q HA -0.197 4.141 4.340 -0.003 0.000 0.204 232 Q C 1.872 177.612 176.000 -0.433 0.000 0.986 232 Q CA 1.822 57.383 55.803 -0.403 0.000 0.843 232 Q CB -0.437 28.034 28.738 -0.446 0.000 0.904 232 Q HN 0.712 nan 8.270 nan 0.000 0.420 233 F N 1.054 120.813 119.950 -0.319 0.000 2.126 233 F HA -0.200 4.325 4.527 -0.003 0.000 0.299 233 F C 1.981 177.657 175.800 -0.208 0.000 1.096 233 F CA 1.272 59.099 58.000 -0.288 0.000 1.255 233 F CB -1.171 37.697 39.000 -0.220 0.000 0.997 233 F HN 0.143 nan 8.300 nan 0.000 0.479 234 D N 0.177 120.580 120.400 0.006 0.000 2.123 234 D HA -0.226 4.412 4.640 -0.003 0.000 0.196 234 D C 2.160 178.442 176.300 -0.031 0.000 0.992 234 D CA 1.621 55.622 54.000 0.002 0.000 0.833 234 D CB -0.211 40.587 40.800 -0.003 0.000 0.954 234 D HN 0.541 nan 8.370 nan 0.000 0.455 235 E N -0.165 119.987 120.200 -0.081 0.000 2.285 235 E HA -0.102 4.246 4.350 -0.003 0.000 0.194 235 E C 2.176 178.730 176.600 -0.076 0.000 0.997 235 E CA 0.448 56.822 56.400 -0.042 0.000 0.845 235 E CB -0.273 29.448 29.700 0.035 0.000 0.782 235 E HN 0.394 nan 8.360 nan 0.000 0.491 236 I N 0.481 120.911 120.570 -0.233 0.000 2.252 236 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 236 I C 1.651 177.741 176.117 -0.045 0.000 1.102 236 I CA 1.284 62.454 61.300 -0.215 0.000 1.385 236 I CB -0.057 37.733 38.000 -0.350 0.000 1.064 236 I HN 0.112 nan 8.210 nan 0.000 0.414 237 K N -0.253 120.128 120.400 -0.033 0.000 4.998 237 K HA -0.289 4.029 4.320 -0.003 0.000 0.444 237 K C 0.180 176.788 176.600 0.013 0.000 0.393 237 K CA 2.017 58.307 56.287 0.006 0.000 1.908 237 K CB -0.874 31.640 32.500 0.023 0.000 0.757 237 K HN 0.480 nan 8.250 nan 0.000 0.588 238 D N -1.117 119.295 120.400 0.020 0.000 2.629 238 D HA 0.318 4.956 4.640 -0.003 0.000 0.250 238 D C -1.942 174.376 176.300 0.029 0.000 1.126 238 D CA -2.138 51.877 54.000 0.026 0.000 0.852 238 D CB 1.812 42.636 40.800 0.039 0.000 1.335 238 D HN -0.096 nan 8.370 nan 0.000 0.518 239 P HA -0.160 nan 4.420 nan 0.000 0.218 239 P C 1.055 178.390 177.300 0.059 0.000 1.148 239 P CA 1.039 64.148 63.100 0.016 0.000 0.822 239 P CB 0.100 31.794 31.700 -0.010 0.000 0.784 240 A N -0.306 122.551 122.820 0.061 0.000 2.070 240 A HA -0.085 4.233 4.320 -0.003 0.000 0.220 240 A C 2.048 179.696 177.584 0.106 0.000 1.159 240 A CA 1.310 53.395 52.037 0.081 0.000 0.656 240 A CB -1.076 17.962 19.000 0.063 0.000 0.800 240 A HN 0.077 nan 8.150 nan 0.000 0.453 241 M N -0.497 119.168 119.600 0.109 0.000 2.561 241 M HA 0.045 4.523 4.480 -0.003 0.000 0.238 241 M C 1.766 178.193 176.300 0.212 0.000 1.131 241 M CA 0.414 55.800 55.300 0.143 0.000 1.046 241 M CB -0.740 31.936 32.600 0.127 0.000 1.532 241 M HN 0.212 nan 8.290 nan 0.000 0.497 242 V N 0.925 120.971 119.914 0.219 0.000 2.255 242 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 242 V C 2.422 178.764 176.094 0.414 0.000 1.051 242 V CA 2.393 64.880 62.300 0.312 0.000 1.018 242 V CB -0.726 31.276 31.823 0.299 0.000 0.641 242 V HN 0.405 nan 8.190 nan 0.000 0.445 243 E N 0.362 120.743 120.200 0.302 0.000 2.077 243 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 243 E C 2.228 178.901 176.600 0.122 0.000 0.989 243 E CA 1.802 58.222 56.400 0.035 0.000 0.800 243 E CB -0.283 29.281 29.700 -0.226 0.000 0.746 243 E HN 0.554 nan 8.360 nan 0.000 0.452 244 K N -0.662 119.823 120.400 0.142 0.000 2.032 244 K HA -0.220 4.098 4.320 -0.003 0.000 0.209 244 K C 2.048 178.749 176.600 0.169 0.000 1.048 244 K CA 1.699 58.057 56.287 0.120 0.000 0.927 244 K CB -0.546 32.022 32.500 0.114 0.000 0.712 244 K HN 0.318 nan 8.250 nan 0.000 0.441 245 W N 0.608 121.969 121.300 0.103 0.000 2.335 245 W HA -0.255 4.403 4.660 -0.003 0.000 0.311 245 W C 1.811 178.417 176.519 0.146 0.000 1.213 245 W CA 1.812 59.227 57.345 0.117 0.000 1.274 245 W CB -0.500 29.050 29.460 0.150 0.000 1.148 245 W HN 0.176 nan 8.180 nan 0.000 0.498 246 F N 1.980 122.088 119.950 0.263 0.000 2.102 246 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 246 F C 2.146 177.862 175.800 -0.141 0.000 1.105 246 F CA 2.315 60.372 58.000 0.095 0.000 1.239 246 F CB -0.972 38.153 39.000 0.209 0.000 0.991 246 F HN -0.179 nan 8.300 nan 0.000 0.474 247 N N 0.613 119.224 118.700 -0.148 0.000 2.120 247 N HA -0.170 4.568 4.740 -0.003 0.000 0.188 247 N C 1.415 176.755 175.510 -0.283 0.000 1.024 247 N CA 1.622 54.511 53.050 -0.270 0.000 0.852 247 N CB -0.641 37.761 38.487 -0.143 0.000 1.003 247 N HN 0.333 nan 8.380 nan 0.000 0.424 248 D N 0.313 120.564 120.400 -0.250 0.000 2.178 248 D HA -0.006 4.632 4.640 -0.003 0.000 0.202 248 D C 1.293 177.380 176.300 -0.356 0.000 0.974 248 D CA 0.804 54.652 54.000 -0.254 0.000 0.841 248 D CB -0.020 40.662 40.800 -0.197 0.000 0.953 248 D HN 0.333 nan 8.370 nan 0.000 0.478 249 N N -0.730 117.634 118.700 -0.560 0.000 2.516 249 N HA 0.050 4.788 4.740 -0.003 0.000 0.197 249 N C 1.326 176.554 175.510 -0.470 0.000 1.064 249 N CA 0.109 52.797 53.050 -0.603 0.000 0.866 249 N CB 1.246 39.084 38.487 -1.082 0.000 1.255 249 N HN 0.090 nan 8.380 nan 0.000 0.447 250 I N 1.297 121.547 120.570 -0.533 0.000 3.132 250 I HA 0.083 4.251 4.170 -0.003 0.000 0.255 250 I C 2.163 178.066 176.117 -0.356 0.000 1.118 250 I CA 0.295 61.357 61.300 -0.397 0.000 1.463 250 I CB -0.889 36.874 38.000 -0.396 0.000 1.356 250 I HN -0.111 nan 8.210 nan 0.000 0.463 251 I N 2.740 122.968 120.570 -0.571 0.000 2.286 251 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 251 I C 1.779 177.756 176.117 -0.233 0.000 1.115 251 I CA 1.364 62.412 61.300 -0.421 0.000 1.392 251 I CB -1.449 36.252 38.000 -0.499 0.000 1.065 251 I HN 0.420 nan 8.210 nan 0.000 0.418 252 N N 1.533 120.096 118.700 -0.228 0.000 2.515 252 N HA -0.024 4.714 4.740 -0.003 0.000 0.191 252 N C 1.402 176.840 175.510 -0.121 0.000 1.182 252 N CA 0.933 53.890 53.050 -0.155 0.000 0.879 252 N CB -0.556 37.840 38.487 -0.151 0.000 0.984 252 N HN 0.415 nan 8.380 nan 0.000 0.453 253 G N -0.056 108.675 108.800 -0.116 0.000 2.162 253 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.260 253 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.260 253 G C 0.997 175.844 174.900 -0.089 0.000 0.976 253 G CA 0.680 45.731 45.100 -0.080 0.000 0.655 253 G HN 0.431 nan 8.290 nan 0.000 0.533 254 K N 0.424 120.751 120.400 -0.121 0.000 2.025 254 K HA 0.067 4.385 4.320 -0.003 0.000 0.207 254 K C 1.522 178.067 176.600 -0.091 0.000 1.049 254 K CA 1.999 58.220 56.287 -0.110 0.000 0.933 254 K CB -0.035 32.380 32.500 -0.141 0.000 0.714 254 K HN 0.792 nan 8.250 nan 0.000 0.438 255 K N -1.059 119.278 120.400 -0.105 0.000 2.533 255 K HA 0.408 4.726 4.320 -0.003 0.000 0.272 255 K C -1.010 175.558 176.600 -0.053 0.000 0.985 255 K CA -0.987 55.263 56.287 -0.062 0.000 0.876 255 K CB 1.701 34.179 32.500 -0.037 0.000 1.452 255 K HN -0.258 nan 8.250 nan 0.000 0.439 256 R N 0.553 121.038 120.500 -0.024 0.000 2.594 256 R HA 0.154 4.492 4.340 -0.003 0.000 0.272 256 R C -0.218 176.111 176.300 0.048 0.000 1.074 256 R CA -0.838 55.245 56.100 -0.029 0.000 1.105 256 R CB 0.297 30.584 30.300 -0.023 0.000 1.008 256 R HN 0.437 nan 8.270 nan 0.000 0.472 257 L N 4.084 125.335 121.223 0.046 0.000 2.485 257 L HA 0.095 4.433 4.340 -0.003 0.000 0.279 257 L C -0.382 176.635 176.870 0.246 0.000 1.124 257 L CA 0.511 55.468 54.840 0.194 0.000 0.888 257 L CB 0.379 42.514 42.059 0.127 0.000 1.217 257 L HN 0.450 nan 8.230 nan 0.000 0.464 258 M N 4.804 124.562 119.600 0.264 0.000 2.219 258 M HA 0.259 4.737 4.480 -0.003 0.000 0.353 258 M C 1.403 177.911 176.300 0.346 0.000 1.304 258 M CA 0.614 56.047 55.300 0.223 0.000 1.115 258 M CB -0.144 32.526 32.600 0.118 0.000 1.664 258 M HN 0.822 nan 8.290 nan 0.000 0.459 259 G N 2.722 111.720 108.800 0.330 0.000 2.176 259 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.253 259 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.253 259 G C -0.172 174.959 174.900 0.386 0.000 0.979 259 G CA -0.388 44.962 45.100 0.418 0.000 0.641 259 G HN 0.561 nan 8.290 nan 0.000 0.530 260 F N 0.555 120.589 119.950 0.141 0.000 2.538 260 F HA 0.616 5.140 4.527 -0.003 0.000 0.325 260 F C 0.929 176.765 175.800 0.060 0.000 1.066 260 F CA 0.259 58.285 58.000 0.044 0.000 0.946 260 F CB 2.235 41.240 39.000 0.007 0.000 1.199 260 F HN 0.919 nan 8.300 nan 0.000 0.473 261 G N 2.017 110.943 108.800 0.211 0.000 2.692 261 G HA2 0.090 4.048 3.960 -0.003 0.000 0.686 261 G HA3 0.090 4.048 3.960 -0.003 0.000 0.686 261 G C -1.870 173.196 174.900 0.276 0.000 1.243 261 G CA -0.865 44.355 45.100 0.200 0.000 0.782 261 G HN 1.039 nan 8.290 nan 0.000 0.625 262 H N 0.627 119.787 119.070 0.150 0.000 3.121 262 H HA 0.380 4.934 4.556 -0.003 0.000 0.337 262 H C 1.182 176.579 175.328 0.115 0.000 1.198 262 H CA -0.229 55.919 56.048 0.166 0.000 1.274 262 H CB 1.698 31.621 29.762 0.267 0.000 1.954 262 H HN 0.643 nan 8.280 nan 0.000 0.531 263 R N 2.354 122.775 120.500 -0.131 0.000 2.096 263 R HA -0.044 4.294 4.340 -0.003 0.000 0.235 263 R C 0.802 177.176 176.300 0.124 0.000 1.127 263 R CA 2.298 58.391 56.100 -0.012 0.000 0.968 263 R CB -0.396 29.846 30.300 -0.097 0.000 0.861 263 R HN 0.352 nan 8.270 nan 0.000 0.440 264 V N -1.162 118.951 119.914 0.333 0.000 2.521 264 V HA 0.102 4.220 4.120 -0.003 0.000 0.239 264 V C 0.234 176.395 176.094 0.112 0.000 1.053 264 V CA 0.285 62.677 62.300 0.154 0.000 1.073 264 V CB -0.464 31.353 31.823 -0.009 0.000 0.746 264 V HN 0.034 nan 8.190 nan 0.000 0.476 265 Y N 1.357 121.820 120.300 0.271 0.000 2.496 265 Y HA 0.264 4.812 4.550 -0.003 0.000 0.334 265 Y C 0.902 176.896 175.900 0.156 0.000 1.080 265 Y CA -0.171 57.976 58.100 0.078 0.000 1.355 265 Y CB 0.277 38.675 38.460 -0.104 0.000 1.193 265 Y HN 0.040 nan 8.280 nan 0.000 0.523 266 K N 1.059 121.643 120.400 0.308 0.000 2.498 266 K HA 0.200 4.518 4.320 -0.003 0.000 0.207 266 K C 0.038 176.802 176.600 0.273 0.000 1.033 266 K CA -0.074 56.386 56.287 0.288 0.000 1.138 266 K CB 0.687 33.315 32.500 0.214 0.000 0.860 266 K HN 0.657 nan 8.250 nan 0.000 0.490 267 T N -2.127 112.505 114.554 0.129 0.000 2.731 267 T HA 0.240 4.588 4.350 -0.003 0.000 0.300 267 T C -1.540 172.928 174.700 -0.386 0.000 1.283 267 T CA -0.716 61.180 62.100 -0.341 0.000 1.005 267 T CB 0.165 68.915 68.868 -0.196 0.000 1.420 267 T HN 0.009 nan 8.240 nan 0.000 0.503 268 Y N 2.668 122.545 120.300 -0.704 0.000 2.721 268 Y HA 0.164 4.712 4.550 -0.003 0.000 0.329 268 Y C 0.893 176.533 175.900 -0.433 0.000 1.211 268 Y CA 0.448 58.302 58.100 -0.410 0.000 1.512 268 Y CB 0.313 38.572 38.460 -0.336 0.000 1.249 268 Y HN 0.511 nan 8.280 nan 0.000 0.549 269 D N 8.727 128.883 120.400 -0.407 0.000 2.434 269 D HA -0.004 4.634 4.640 -0.003 0.000 0.252 269 D C -1.589 174.535 176.300 -0.292 0.000 1.185 269 D CA -1.692 51.915 54.000 -0.656 0.000 0.886 269 D CB 1.360 41.901 40.800 -0.432 0.000 1.148 269 D HN 0.350 nan 8.370 nan 0.000 0.483 270 P HA -0.149 nan 4.420 nan 0.000 0.218 270 P C 0.994 178.215 177.300 -0.132 0.000 1.148 270 P CA 1.066 64.057 63.100 -0.182 0.000 0.822 270 P CB 0.357 31.958 31.700 -0.165 0.000 0.784 271 R N 0.032 120.450 120.500 -0.138 0.000 2.090 271 R HA 0.072 4.410 4.340 -0.003 0.000 0.228 271 R C 2.567 178.875 176.300 0.014 0.000 1.110 271 R CA 1.213 57.230 56.100 -0.138 0.000 0.973 271 R CB -1.016 29.204 30.300 -0.135 0.000 0.869 271 R HN 0.121 nan 8.270 nan 0.000 0.440 272 A N 1.803 124.691 122.820 0.113 0.000 1.972 272 A HA -0.188 4.130 4.320 -0.003 0.000 0.219 272 A C 1.822 179.610 177.584 0.341 0.000 1.169 272 A CA 1.347 53.568 52.037 0.306 0.000 0.635 272 A CB -0.232 18.873 19.000 0.174 0.000 0.810 272 A HN 0.207 nan 8.150 nan 0.000 0.446 273 K N -0.310 120.220 120.400 0.217 0.000 2.026 273 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 273 K C 1.779 178.340 176.600 -0.064 0.000 1.048 273 K CA 1.698 57.998 56.287 0.022 0.000 0.929 273 K CB -0.424 32.000 32.500 -0.127 0.000 0.713 273 K HN 0.549 nan 8.250 nan 0.000 0.439 274 I N 0.131 120.638 120.570 -0.104 0.000 2.179 274 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 274 I C 2.118 178.141 176.117 -0.156 0.000 1.088 274 I CA 1.416 62.605 61.300 -0.185 0.000 1.357 274 I CB -0.344 37.481 38.000 -0.292 0.000 1.051 274 I HN 0.060 nan 8.210 nan 0.000 0.409 275 F N 1.196 121.086 119.950 -0.101 0.000 2.126 275 F HA -0.256 4.269 4.527 -0.003 0.000 0.299 275 F C 2.699 178.417 175.800 -0.135 0.000 1.096 275 F CA 1.431 59.378 58.000 -0.087 0.000 1.255 275 F CB -0.224 38.767 39.000 -0.016 0.000 0.997 275 F HN -0.049 nan 8.300 nan 0.000 0.479 276 K N 0.474 120.812 120.400 -0.104 0.000 2.044 276 K HA -0.180 4.138 4.320 -0.003 0.000 0.210 276 K C 2.313 178.764 176.600 -0.248 0.000 1.049 276 K CA 1.582 57.520 56.287 -0.582 0.000 0.927 276 K CB -0.719 31.277 32.500 -0.840 0.000 0.713 276 K HN 0.327 nan 8.250 nan 0.000 0.443 277 G N 1.208 109.906 108.800 -0.170 0.000 2.418 277 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 277 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 277 G C 1.518 176.340 174.900 -0.129 0.000 1.158 277 G CA 0.907 45.923 45.100 -0.140 0.000 0.771 277 G HN 0.282 nan 8.290 nan 0.000 0.545 278 I N 1.366 121.880 120.570 -0.092 0.000 2.252 278 I HA -0.133 4.035 4.170 -0.003 0.000 0.245 278 I C 3.274 179.351 176.117 -0.066 0.000 1.102 278 I CA 0.902 62.165 61.300 -0.061 0.000 1.385 278 I CB -0.200 37.789 38.000 -0.018 0.000 1.064 278 I HN 0.229 nan 8.210 nan 0.000 0.414 279 A N 0.203 123.000 122.820 -0.039 0.000 1.940 279 A HA -0.245 4.073 4.320 -0.003 0.000 0.219 279 A C 2.368 179.756 177.584 -0.328 0.000 1.176 279 A CA 1.754 53.772 52.037 -0.031 0.000 0.631 279 A CB -0.497 18.625 19.000 0.203 0.000 0.814 279 A HN 0.415 nan 8.150 nan 0.000 0.446 280 E N 0.368 120.251 120.200 -0.529 0.000 2.047 280 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 280 E C 1.956 178.323 176.600 -0.390 0.000 0.987 280 E CA 1.395 57.297 56.400 -0.830 0.000 0.799 280 E CB -0.226 29.160 29.700 -0.523 0.000 0.752 280 E HN 0.636 nan 8.360 nan 0.000 0.449 281 K N 0.093 120.352 120.400 -0.236 0.000 2.026 281 K HA -0.080 4.238 4.320 -0.003 0.000 0.208 281 K C 2.463 178.984 176.600 -0.132 0.000 1.048 281 K CA 1.199 57.391 56.287 -0.158 0.000 0.929 281 K CB -0.136 32.296 32.500 -0.113 0.000 0.713 281 K HN 0.131 nan 8.250 nan 0.000 0.439 282 L N 0.794 121.954 121.223 -0.104 0.000 2.109 282 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 282 L C 2.603 179.442 176.870 -0.053 0.000 1.086 282 L CA 1.219 56.022 54.840 -0.062 0.000 0.760 282 L CB -0.502 41.544 42.059 -0.022 0.000 0.910 282 L HN 0.230 nan 8.230 nan 0.000 0.437 283 S N -0.730 114.937 115.700 -0.054 0.000 2.423 283 S HA -0.162 4.306 4.470 -0.003 0.000 0.231 283 S C 2.159 176.784 174.600 0.042 0.000 1.014 283 S CA 0.943 59.163 58.200 0.034 0.000 0.965 283 S CB -0.591 62.657 63.200 0.079 0.000 0.785 283 S HN 0.513 nan 8.310 nan 0.000 0.495 284 S N 2.109 117.739 115.700 -0.117 0.000 2.440 284 S HA -0.056 4.412 4.470 -0.003 0.000 0.238 284 S C 1.613 176.074 174.600 -0.232 0.000 1.010 284 S CA 0.880 58.835 58.200 -0.408 0.000 0.972 284 S CB -0.579 62.365 63.200 -0.427 0.000 0.774 284 S HN 0.668 nan 8.310 nan 0.000 0.501 285 K N 0.780 121.106 120.400 -0.123 0.000 2.432 285 K HA 0.168 4.486 4.320 -0.003 0.000 0.196 285 K C 0.017 176.586 176.600 -0.051 0.000 1.038 285 K CA 0.585 56.822 56.287 -0.083 0.000 0.986 285 K CB 0.078 32.539 32.500 -0.065 0.000 0.782 285 K HN 0.345 nan 8.250 nan 0.000 0.485 286 K N 0.434 120.820 120.400 -0.023 0.000 2.616 286 K HA 0.165 4.483 4.320 -0.003 0.000 0.241 286 K C -2.414 174.215 176.600 0.049 0.000 0.961 286 K CA -1.804 54.489 56.287 0.010 0.000 0.942 286 K CB 2.017 34.531 32.500 0.022 0.000 1.153 286 K HN -0.281 nan 8.250 nan 0.000 0.452 287 P HA -0.207 nan 4.420 nan 0.000 0.216 287 P C 0.703 178.065 177.300 0.104 0.000 1.153 287 P CA 1.275 64.421 63.100 0.077 0.000 0.858 287 P CB 0.437 32.164 31.700 0.045 0.000 0.789 288 E N -0.932 119.314 120.200 0.077 0.000 2.106 288 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 288 E C 1.962 178.620 176.600 0.096 0.000 0.984 288 E CA 0.771 57.217 56.400 0.077 0.000 0.806 288 E CB -1.164 28.572 29.700 0.061 0.000 0.750 288 E HN 0.064 nan 8.360 nan 0.000 0.458 289 V N -0.093 119.886 119.914 0.110 0.000 2.591 289 V HA -0.174 3.944 4.120 -0.003 0.000 0.249 289 V C 2.058 178.246 176.094 0.157 0.000 1.053 289 V CA 1.499 63.876 62.300 0.128 0.000 1.068 289 V CB -0.503 31.391 31.823 0.117 0.000 0.689 289 V HN 0.281 nan 8.190 nan 0.000 0.462 290 H N 0.953 120.061 119.070 0.063 0.000 2.421 290 H HA -0.097 4.457 4.556 -0.003 0.000 0.298 290 H C 2.223 177.617 175.328 0.110 0.000 1.087 290 H CA 1.692 57.788 56.048 0.079 0.000 1.330 290 H CB 0.023 29.805 29.762 0.034 0.000 1.388 290 H HN 0.342 nan 8.280 nan 0.000 0.526 291 K N -0.665 119.771 120.400 0.061 0.000 2.057 291 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 291 K C 2.175 178.754 176.600 -0.035 0.000 1.049 291 K CA 1.335 57.621 56.287 -0.001 0.000 0.931 291 K CB -0.043 32.478 32.500 0.036 0.000 0.714 291 K HN 0.096 nan 8.250 nan 0.000 0.440 292 V N 0.651 120.575 119.914 0.018 0.000 2.287 292 V HA -0.295 3.823 4.120 -0.003 0.000 0.248 292 V C 2.052 178.081 176.094 -0.108 0.000 1.053 292 V CA 1.872 64.181 62.300 0.014 0.000 1.027 292 V CB -0.606 31.293 31.823 0.125 0.000 0.646 292 V HN 0.291 nan 8.190 nan 0.000 0.447 293 Y N 1.118 121.312 120.300 -0.177 0.000 2.165 293 Y HA -0.246 4.302 4.550 -0.003 0.000 0.286 293 Y C 2.564 178.302 175.900 -0.270 0.000 1.155 293 Y CA 2.145 60.123 58.100 -0.204 0.000 1.164 293 Y CB -0.175 38.183 38.460 -0.170 0.000 0.978 293 Y HN 0.358 nan 8.280 nan 0.000 0.513 294 E N -0.007 120.023 120.200 -0.283 0.000 2.110 294 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 294 E C 2.219 178.648 176.600 -0.285 0.000 0.988 294 E CA 1.549 57.778 56.400 -0.284 0.000 0.804 294 E CB -0.232 29.355 29.700 -0.188 0.000 0.745 294 E HN 0.558 nan 8.360 nan 0.000 0.458 295 I N 1.182 121.590 120.570 -0.270 0.000 2.179 295 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 295 I C 2.599 178.448 176.117 -0.448 0.000 1.088 295 I CA 0.960 62.100 61.300 -0.267 0.000 1.357 295 I CB -0.337 37.553 38.000 -0.184 0.000 1.051 295 I HN 0.067 nan 8.210 nan 0.000 0.409 296 A N 0.927 123.263 122.820 -0.806 0.000 1.883 296 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 296 A C 2.449 179.805 177.584 -0.380 0.000 1.186 296 A CA 2.824 54.190 52.037 -1.118 0.000 0.624 296 A CB -1.360 16.801 19.000 -1.398 0.000 0.822 296 A HN 0.539 nan 8.150 nan 0.000 0.444 297 T N -3.081 111.235 114.554 -0.397 0.000 2.951 297 T HA -0.027 4.321 4.350 -0.003 0.000 0.268 297 T C 1.855 176.420 174.700 -0.224 0.000 1.073 297 T CA 1.299 63.261 62.100 -0.229 0.000 1.134 297 T CB -0.126 68.530 68.868 -0.353 0.000 0.884 297 T HN 0.341 nan 8.240 nan 0.000 0.479 298 K N 0.470 120.695 120.400 -0.290 0.000 2.025 298 K HA 0.072 4.390 4.320 -0.003 0.000 0.207 298 K C 2.231 178.525 176.600 -0.509 0.000 1.049 298 K CA 0.979 57.026 56.287 -0.399 0.000 0.933 298 K CB -0.595 31.735 32.500 -0.283 0.000 0.714 298 K HN 0.303 nan 8.250 nan 0.000 0.438 299 L N 2.130 123.224 121.223 -0.215 0.000 2.083 299 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 299 L C 2.300 179.119 176.870 -0.085 0.000 1.083 299 L CA 1.784 56.592 54.840 -0.053 0.000 0.752 299 L CB -0.489 41.658 42.059 0.147 0.000 0.899 299 L HN 0.237 nan 8.230 nan 0.000 0.433 300 E N -0.630 119.574 120.200 0.007 0.000 2.058 300 E HA -0.330 4.018 4.350 -0.003 0.000 0.194 300 E C 1.879 178.509 176.600 0.049 0.000 0.997 300 E CA 1.731 58.176 56.400 0.075 0.000 0.801 300 E CB -0.210 29.532 29.700 0.070 0.000 0.746 300 E HN 0.691 nan 8.360 nan 0.000 0.450 301 D N -0.778 119.547 120.400 -0.126 0.000 2.104 301 D HA -0.206 4.432 4.640 -0.003 0.000 0.194 301 D C 1.750 177.999 176.300 -0.086 0.000 0.994 301 D CA 1.466 55.383 54.000 -0.139 0.000 0.830 301 D CB -0.215 40.400 40.800 -0.308 0.000 0.959 301 D HN 0.186 nan 8.370 nan 0.000 0.452 302 F N 0.709 120.522 119.950 -0.229 0.000 2.171 302 F HA 0.103 4.628 4.527 -0.003 0.000 0.300 302 F C 2.609 178.081 175.800 -0.547 0.000 1.090 302 F CA 1.127 58.856 58.000 -0.452 0.000 1.293 302 F CB -1.265 37.247 39.000 -0.813 0.000 1.013 302 F HN 0.106 nan 8.300 nan 0.000 0.486 303 G N 0.210 108.822 108.800 -0.313 0.000 2.404 303 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.215 303 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.215 303 G C 1.890 176.822 174.900 0.053 0.000 1.174 303 G CA 0.795 45.703 45.100 -0.319 0.000 0.780 303 G HN 0.339 nan 8.290 nan 0.000 0.537 304 I N 0.388 121.100 120.570 0.237 0.000 2.226 304 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 304 I C 2.840 179.005 176.117 0.080 0.000 1.100 304 I CA 1.221 62.651 61.300 0.216 0.000 1.374 304 I CB -0.148 38.016 38.000 0.273 0.000 1.057 304 I HN 0.123 nan 8.210 nan 0.000 0.413 305 K N 0.774 121.215 120.400 0.067 0.000 2.032 305 K HA -0.183 4.135 4.320 -0.003 0.000 0.209 305 K C 2.214 178.794 176.600 -0.033 0.000 1.048 305 K CA 1.762 58.074 56.287 0.040 0.000 0.927 305 K CB -0.285 32.260 32.500 0.076 0.000 0.712 305 K HN 0.328 nan 8.250 nan 0.000 0.441 306 A N -0.134 122.609 122.820 -0.128 0.000 1.929 306 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 306 A C 1.495 178.832 177.584 -0.412 0.000 1.176 306 A CA 1.206 53.021 52.037 -0.370 0.000 0.628 306 A CB -0.132 18.474 19.000 -0.655 0.000 0.816 306 A HN 0.225 nan 8.150 nan 0.000 0.444 307 F N -1.400 118.566 119.950 0.026 0.000 2.752 307 F HA 0.259 4.784 4.527 -0.003 0.000 0.310 307 F C 2.319 178.054 175.800 -0.108 0.000 1.097 307 F CA -0.297 57.698 58.000 -0.009 0.000 1.238 307 F CB -0.642 38.373 39.000 0.024 0.000 1.061 307 F HN 0.206 nan 8.300 nan 0.000 0.591 308 G N 0.136 108.895 108.800 -0.068 0.000 2.450 308 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.220 308 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.220 308 G C 1.805 176.677 174.900 -0.046 0.000 1.130 308 G CA 1.440 46.304 45.100 -0.394 0.000 0.760 308 G HN 0.417 nan 8.290 nan 0.000 0.557 309 S N 0.182 115.912 115.700 0.051 0.000 2.453 309 S HA 0.035 4.503 4.470 -0.003 0.000 0.231 309 S C 1.857 176.525 174.600 0.113 0.000 1.005 309 S CA 1.136 59.394 58.200 0.095 0.000 0.949 309 S CB -0.079 63.166 63.200 0.075 0.000 0.774 309 S HN 0.446 nan 8.310 nan 0.000 0.510 310 K N 0.712 121.186 120.400 0.124 0.000 2.374 310 K HA 0.378 4.696 4.320 -0.003 0.000 0.196 310 K C 1.036 177.723 176.600 0.145 0.000 1.023 310 K CA 0.327 56.695 56.287 0.135 0.000 1.103 310 K CB 0.076 32.673 32.500 0.162 0.000 0.848 310 K HN 0.438 nan 8.250 nan 0.000 0.528 311 G N 1.938 110.840 108.800 0.169 0.000 2.160 311 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.244 311 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.244 311 G C -0.123 174.937 174.900 0.266 0.000 1.022 311 G CA -0.215 45.051 45.100 0.277 0.000 0.741 311 G HN 0.291 nan 8.290 nan 0.000 0.508 312 I N 0.478 121.110 120.570 0.103 0.000 2.359 312 I HA 0.549 4.717 4.170 -0.003 0.000 0.284 312 I C -0.037 176.098 176.117 0.028 0.000 1.018 312 I CA -0.925 60.455 61.300 0.134 0.000 1.173 312 I CB 0.680 38.739 38.000 0.099 0.000 1.326 312 I HN 0.103 nan 8.210 nan 0.000 0.462 313 Y N 5.976 126.312 120.300 0.060 0.000 2.633 313 Y HA 0.483 5.031 4.550 -0.003 0.000 0.339 313 Y C -2.351 172.964 175.900 -0.975 0.000 1.045 313 Y CA -2.708 55.185 58.100 -0.346 0.000 1.098 313 Y CB 1.441 39.748 38.460 -0.254 0.000 1.296 313 Y HN 0.337 nan 8.280 nan 0.000 0.494 314 P HA -0.005 nan 4.420 nan 0.000 0.264 314 P C -1.195 175.711 177.300 -0.657 0.000 1.193 314 P CA 0.229 62.512 63.100 -1.362 0.000 0.763 314 P CB 0.283 31.197 31.700 -1.310 0.000 0.810 315 N N 0.216 118.747 118.700 -0.281 0.000 2.530 315 N HA 0.215 4.953 4.740 -0.003 0.000 0.283 315 N C 1.113 176.654 175.510 0.051 0.000 1.238 315 N CA -0.619 52.410 53.050 -0.035 0.000 0.971 315 N CB -0.636 37.972 38.487 0.202 0.000 1.195 315 N HN 0.125 nan 8.380 nan 0.000 0.583 316 T N -1.267 113.351 114.554 0.107 0.000 2.721 316 T HA -0.166 4.182 4.350 -0.003 0.000 0.268 316 T C 0.396 175.134 174.700 0.062 0.000 1.038 316 T CA 1.807 63.973 62.100 0.110 0.000 1.145 316 T CB -0.750 68.151 68.868 0.055 0.000 0.858 316 T HN 0.497 nan 8.240 nan 0.000 0.459 317 D N -0.774 119.724 120.400 0.164 0.000 2.347 317 D HA 0.020 4.658 4.640 -0.003 0.000 0.215 317 D C 1.330 177.687 176.300 0.094 0.000 0.976 317 D CA 0.330 54.424 54.000 0.156 0.000 0.884 317 D CB -0.280 40.668 40.800 0.247 0.000 0.915 317 D HN 0.555 nan 8.370 nan 0.000 0.526 318 Y N -0.445 119.826 120.300 -0.047 0.000 2.242 318 Y HA -0.166 4.382 4.550 -0.003 0.000 0.291 318 Y C 1.328 177.089 175.900 -0.233 0.000 1.137 318 Y CA 1.418 59.430 58.100 -0.148 0.000 1.181 318 Y CB 0.061 38.317 38.460 -0.340 0.000 0.989 318 Y HN -0.152 nan 8.280 nan 0.000 0.527 319 F N -1.755 118.280 119.950 0.142 0.000 2.727 319 F HA 0.069 4.594 4.527 -0.003 0.000 0.302 319 F C 2.470 178.131 175.800 -0.233 0.000 1.107 319 F CA 0.532 58.563 58.000 0.052 0.000 1.277 319 F CB -0.546 38.563 39.000 0.182 0.000 1.079 319 F HN -0.008 nan 8.300 nan 0.000 0.594 320 S N -0.139 115.314 115.700 -0.411 0.000 2.382 320 S HA -0.105 4.363 4.470 -0.003 0.000 0.228 320 S C 2.417 176.629 174.600 -0.646 0.000 1.027 320 S CA 1.292 58.907 58.200 -0.975 0.000 0.991 320 S CB -1.269 61.254 63.200 -1.128 0.000 0.823 320 S HN 0.326 nan 8.310 nan 0.000 0.469 321 G N 1.981 110.601 108.800 -0.300 0.000 2.440 321 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.218 321 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.218 321 G C 1.405 176.123 174.900 -0.304 0.000 1.154 321 G CA 1.033 45.916 45.100 -0.361 0.000 0.767 321 G HN 0.589 nan 8.290 nan 0.000 0.552 322 I N 0.318 120.859 120.570 -0.049 0.000 2.252 322 I HA -0.141 4.027 4.170 -0.003 0.000 0.245 322 I C 2.749 178.873 176.117 0.012 0.000 1.102 322 I CA 0.378 61.725 61.300 0.077 0.000 1.385 322 I CB -0.226 37.920 38.000 0.245 0.000 1.064 322 I HN 0.030 nan 8.210 nan 0.000 0.414 323 V N 0.329 120.192 119.914 -0.084 0.000 2.261 323 V HA -0.321 3.797 4.120 -0.003 0.000 0.246 323 V C 2.227 178.297 176.094 -0.039 0.000 1.047 323 V CA 2.049 64.302 62.300 -0.078 0.000 1.015 323 V CB -0.946 30.813 31.823 -0.107 0.000 0.642 323 V HN 0.343 nan 8.190 nan 0.000 0.446 324 Y N -0.794 119.468 120.300 -0.064 0.000 2.165 324 Y HA -0.318 4.230 4.550 -0.003 0.000 0.286 324 Y C 2.635 178.629 175.900 0.156 0.000 1.155 324 Y CA 1.857 59.977 58.100 0.032 0.000 1.164 324 Y CB -0.340 37.953 38.460 -0.278 0.000 0.978 324 Y HN 0.174 nan 8.280 nan 0.000 0.513 325 M N -0.221 119.463 119.600 0.140 0.000 2.108 325 M HA -0.249 4.229 4.480 -0.003 0.000 0.261 325 M C 2.036 178.447 176.300 0.184 0.000 1.066 325 M CA 1.939 57.394 55.300 0.258 0.000 1.107 325 M CB -0.107 32.633 32.600 0.234 0.000 1.356 325 M HN 0.099 nan 8.290 nan 0.000 0.406 326 S N 0.570 116.348 115.700 0.130 0.000 2.423 326 S HA -0.038 4.430 4.470 -0.003 0.000 0.231 326 S C 1.654 176.295 174.600 0.070 0.000 1.014 326 S CA 1.065 59.314 58.200 0.082 0.000 0.965 326 S CB -0.438 62.796 63.200 0.057 0.000 0.785 326 S HN 0.527 nan 8.310 nan 0.000 0.495 327 I N 0.336 120.992 120.570 0.144 0.000 2.617 327 I HA 0.043 4.211 4.170 -0.003 0.000 0.256 327 I C 1.881 177.958 176.117 -0.066 0.000 1.167 327 I CA 0.947 62.325 61.300 0.130 0.000 1.469 327 I CB 0.046 38.259 38.000 0.355 0.000 1.098 327 I HN 0.498 nan 8.210 nan 0.000 0.436 328 G N -0.234 108.546 108.800 -0.033 0.000 2.559 328 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.202 328 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.202 328 G C 0.022 174.913 174.900 -0.015 0.000 0.992 328 G CA -0.745 44.200 45.100 -0.259 0.000 0.764 328 G HN 0.106 nan 8.290 nan 0.000 0.525 329 F N 2.978 123.158 119.950 0.384 0.000 2.410 329 F HA 0.524 5.049 4.527 -0.003 0.000 0.348 329 F C -1.288 174.791 175.800 0.465 0.000 1.106 329 F CA -2.024 56.241 58.000 0.442 0.000 1.163 329 F CB 1.542 40.795 39.000 0.422 0.000 1.129 329 F HN -0.123 nan 8.300 nan 0.000 0.516 330 P HA 0.101 nan 4.420 nan 0.000 0.279 330 P C -0.838 176.546 177.300 0.139 0.000 1.252 330 P CA -0.537 62.761 63.100 0.330 0.000 0.811 330 P CB 1.493 33.334 31.700 0.234 0.000 1.035 331 L N 3.450 124.723 121.223 0.084 0.000 2.404 331 L HA 0.274 4.612 4.340 -0.003 0.000 0.277 331 L C 0.344 177.147 176.870 -0.111 0.000 1.184 331 L CA 0.246 55.018 54.840 -0.114 0.000 1.013 331 L CB -1.780 40.313 42.059 0.057 0.000 1.318 331 L HN 0.490 nan 8.230 nan 0.000 0.435 332 R N 1.167 121.561 120.500 -0.178 0.000 2.709 332 R HA 0.463 4.801 4.340 -0.003 0.000 0.270 332 R C -0.078 176.154 176.300 -0.113 0.000 1.038 332 R CA -0.618 55.419 56.100 -0.105 0.000 0.872 332 R CB 0.140 30.414 30.300 -0.044 0.000 1.259 332 R HN 0.135 nan 8.270 nan 0.000 0.473 333 N N 0.351 119.003 118.700 -0.080 0.000 2.708 333 N HA -0.263 4.475 4.740 -0.003 0.000 0.251 333 N C -0.512 174.954 175.510 -0.072 0.000 1.123 333 N CA 1.398 54.411 53.050 -0.063 0.000 0.739 333 N CB -0.986 37.473 38.487 -0.047 0.000 1.113 333 N HN 0.906 nan 8.380 nan 0.000 0.561 334 N N -1.731 116.903 118.700 -0.110 0.000 2.776 334 N HA -0.202 4.536 4.740 -0.003 0.000 0.250 334 N C 0.670 176.112 175.510 -0.114 0.000 1.112 334 N CA 1.075 54.062 53.050 -0.104 0.000 0.733 334 N CB -1.264 37.187 38.487 -0.060 0.000 1.097 334 N HN 0.597 nan 8.380 nan 0.000 0.558 335 I N -0.503 119.969 120.570 -0.162 0.000 2.264 335 I HA -0.342 3.826 4.170 -0.003 0.000 0.248 335 I C 1.734 177.783 176.117 -0.115 0.000 1.111 335 I CA 1.471 62.702 61.300 -0.115 0.000 1.382 335 I CB -0.326 37.658 38.000 -0.026 0.000 1.060 335 I HN 0.345 nan 8.210 nan 0.000 0.418 336 Y N 0.194 120.435 120.300 -0.098 0.000 2.274 336 Y HA -0.246 4.302 4.550 -0.003 0.000 0.290 336 Y C 2.806 178.626 175.900 -0.133 0.000 1.145 336 Y CA 0.928 58.941 58.100 -0.144 0.000 1.203 336 Y CB -0.724 37.811 38.460 0.125 0.000 0.984 336 Y HN 0.161 nan 8.280 nan 0.000 0.533 337 T N 0.018 114.606 114.554 0.056 0.000 2.821 337 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 337 T C 2.178 176.827 174.700 -0.086 0.000 1.046 337 T CA 0.999 63.092 62.100 -0.012 0.000 1.139 337 T CB -0.420 68.417 68.868 -0.052 0.000 0.871 337 T HN 0.474 nan 8.240 nan 0.000 0.454 338 A N 1.437 124.196 122.820 -0.101 0.000 1.940 338 A HA 0.001 4.319 4.320 -0.003 0.000 0.219 338 A C 2.248 179.715 177.584 -0.196 0.000 1.176 338 A CA 1.185 53.151 52.037 -0.119 0.000 0.631 338 A CB -0.801 18.147 19.000 -0.087 0.000 0.814 338 A HN 0.500 nan 8.150 nan 0.000 0.446 339 L N -2.088 118.944 121.223 -0.318 0.000 2.156 339 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 339 L C 2.447 179.179 176.870 -0.230 0.000 1.095 339 L CA 1.172 55.735 54.840 -0.463 0.000 0.770 339 L CB -0.530 40.917 42.059 -1.019 0.000 0.914 339 L HN 0.573 nan 8.230 nan 0.000 0.439 340 F N 0.993 120.707 119.950 -0.392 0.000 2.102 340 F HA -0.267 4.258 4.527 -0.003 0.000 0.298 340 F C 2.546 178.079 175.800 -0.445 0.000 1.105 340 F CA 1.044 58.693 58.000 -0.585 0.000 1.239 340 F CB 0.099 38.678 39.000 -0.701 0.000 0.991 340 F HN 0.044 nan 8.300 nan 0.000 0.474 341 A N 0.609 123.366 122.820 -0.104 0.000 1.902 341 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 341 A C 1.972 179.425 177.584 -0.218 0.000 1.181 341 A CA 1.582 53.495 52.037 -0.206 0.000 0.623 341 A CB -1.189 17.782 19.000 -0.047 0.000 0.818 341 A HN 0.532 nan 8.150 nan 0.000 0.443 342 L N 0.026 121.146 121.223 -0.172 0.000 2.043 342 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 342 L C 2.614 179.402 176.870 -0.138 0.000 1.075 342 L CA 2.750 57.483 54.840 -0.178 0.000 0.752 342 L CB -0.714 41.144 42.059 -0.336 0.000 0.891 342 L HN 0.376 nan 8.230 nan 0.000 0.432 343 S N -0.941 114.693 115.700 -0.110 0.000 2.355 343 S HA -0.219 4.249 4.470 -0.003 0.000 0.222 343 S C 2.241 176.714 174.600 -0.211 0.000 1.031 343 S CA 1.206 59.365 58.200 -0.069 0.000 0.993 343 S CB -0.371 62.879 63.200 0.084 0.000 0.859 343 S HN 0.523 nan 8.310 nan 0.000 0.453 344 R N 0.913 121.210 120.500 -0.339 0.000 2.236 344 R HA 0.181 4.519 4.340 -0.003 0.000 0.208 344 R C 1.975 177.685 176.300 -0.983 0.000 1.036 344 R CA 1.006 56.717 56.100 -0.649 0.000 1.001 344 R CB -1.233 28.615 30.300 -0.754 0.000 0.896 344 R HN 0.341 nan 8.270 nan 0.000 0.464 345 V N 0.129 119.627 119.914 -0.693 0.000 2.453 345 V HA -0.283 3.835 4.120 -0.003 0.000 0.252 345 V C 1.355 177.331 176.094 -0.197 0.000 1.068 345 V CA 2.606 64.727 62.300 -0.298 0.000 1.070 345 V CB -0.434 31.368 31.823 -0.036 0.000 0.664 345 V HN 0.530 nan 8.190 nan 0.000 0.461 346 T N -0.028 114.369 114.554 -0.263 0.000 2.674 346 T HA -0.111 4.237 4.350 -0.003 0.000 0.265 346 T C 1.731 176.239 174.700 -0.319 0.000 1.039 346 T CA 1.566 63.517 62.100 -0.248 0.000 1.150 346 T CB -0.887 67.801 68.868 -0.301 0.000 0.864 346 T HN 0.662 nan 8.240 nan 0.000 0.427 347 G N 0.557 109.072 108.800 -0.475 0.000 2.459 347 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.217 347 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.217 347 G C 1.344 176.197 174.900 -0.078 0.000 1.183 347 G CA 0.692 45.578 45.100 -0.357 0.000 0.776 347 G HN 0.401 nan 8.290 nan 0.000 0.552 348 W N 1.128 122.264 121.300 -0.275 0.000 2.317 348 W HA -0.091 4.568 4.660 -0.003 0.000 0.318 348 W C 2.903 178.768 176.519 -1.089 0.000 1.227 348 W CA 1.311 58.258 57.345 -0.663 0.000 1.269 348 W CB -1.188 27.953 29.460 -0.532 0.000 1.155 348 W HN 0.378 nan 8.180 nan 0.000 0.484 349 Q N -0.550 119.040 119.800 -0.350 0.000 2.119 349 Q HA -0.071 4.267 4.340 -0.003 0.000 0.201 349 Q C 2.412 178.377 176.000 -0.059 0.000 0.972 349 Q CA 1.614 57.303 55.803 -0.191 0.000 0.847 349 Q CB -0.601 28.136 28.738 -0.001 0.000 0.903 349 Q HN 0.193 nan 8.270 nan 0.000 0.433 350 A N 0.938 123.722 122.820 -0.059 0.000 1.902 350 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 350 A C 1.746 179.305 177.584 -0.041 0.000 1.181 350 A CA 1.294 53.322 52.037 -0.014 0.000 0.623 350 A CB -0.694 18.352 19.000 0.077 0.000 0.818 350 A HN 0.373 nan 8.150 nan 0.000 0.443 351 H N -1.547 117.508 119.070 -0.025 0.000 2.423 351 H HA -0.057 4.497 4.556 -0.003 0.000 0.297 351 H C 1.942 177.368 175.328 0.163 0.000 1.075 351 H CA 1.577 57.648 56.048 0.037 0.000 1.342 351 H CB -0.283 29.502 29.762 0.038 0.000 1.395 351 H HN 0.693 nan 8.280 nan 0.000 0.530 352 F N 0.400 120.465 119.950 0.190 0.000 2.163 352 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 352 F C 2.590 178.398 175.800 0.012 0.000 1.094 352 F CA 0.192 58.246 58.000 0.090 0.000 1.290 352 F CB -0.169 38.944 39.000 0.188 0.000 1.017 352 F HN 0.005 nan 8.300 nan 0.000 0.483 353 I N 0.478 121.232 120.570 0.307 0.000 2.179 353 I HA -0.309 3.859 4.170 -0.003 0.000 0.242 353 I C 2.518 178.677 176.117 0.070 0.000 1.088 353 I CA 1.621 63.053 61.300 0.220 0.000 1.357 353 I CB -0.475 37.649 38.000 0.207 0.000 1.051 353 I HN 0.182 nan 8.210 nan 0.000 0.409 354 E N 0.314 120.541 120.200 0.044 0.000 2.077 354 E HA -0.290 4.058 4.350 -0.003 0.000 0.193 354 E C 2.272 178.788 176.600 -0.141 0.000 0.989 354 E CA 1.426 57.802 56.400 -0.040 0.000 0.800 354 E CB -0.182 29.475 29.700 -0.072 0.000 0.746 354 E HN 0.500 nan 8.360 nan 0.000 0.452 355 Y N 0.413 120.598 120.300 -0.192 0.000 2.089 355 Y HA -0.232 4.316 4.550 -0.004 0.000 0.282 355 Y C 2.206 177.951 175.900 -0.258 0.000 1.139 355 Y CA 1.795 59.744 58.100 -0.251 0.000 1.123 355 Y CB -0.215 38.147 38.460 -0.164 0.000 0.980 355 Y HN -0.091 nan 8.280 nan 0.000 0.493 356 V N 0.544 120.348 119.914 -0.183 0.000 2.358 356 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 356 V C 2.270 178.209 176.094 -0.259 0.000 1.047 356 V CA 2.242 64.320 62.300 -0.370 0.000 1.035 356 V CB -0.666 30.646 31.823 -0.851 0.000 0.658 356 V HN 0.509 nan 8.190 nan 0.000 0.452 357 E N 0.156 120.268 120.200 -0.147 0.000 2.072 357 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 357 E C 1.784 178.355 176.600 -0.048 0.000 0.985 357 E CA 1.659 58.030 56.400 -0.048 0.000 0.801 357 E CB 0.062 29.777 29.700 0.025 0.000 0.750 357 E HN 0.729 nan 8.360 nan 0.000 0.452 358 E N -1.038 119.116 120.200 -0.076 0.000 2.601 358 E HA 0.038 4.386 4.350 -0.003 0.000 0.219 358 E C 0.105 176.701 176.600 -0.006 0.000 0.964 358 E CA 0.057 56.481 56.400 0.041 0.000 1.050 358 E CB 0.911 30.767 29.700 0.260 0.000 1.068 358 E HN 0.307 nan 8.360 nan 0.000 0.496 359 Q N 0.598 120.218 119.800 -0.300 0.000 2.155 359 Q HA 0.154 4.492 4.340 -0.003 0.000 0.278 359 Q C -0.332 175.247 176.000 -0.701 0.000 0.851 359 Q CA -0.363 55.194 55.803 -0.411 0.000 1.052 359 Q CB 0.113 28.507 28.738 -0.573 0.000 1.307 359 Q HN -0.133 nan 8.270 nan 0.000 0.403 360 Q N 2.463 121.953 119.800 -0.517 0.000 2.300 360 Q HA 0.221 4.559 4.340 -0.003 0.000 0.280 360 Q C -1.085 174.738 176.000 -0.296 0.000 1.033 360 Q CA 0.960 56.474 55.803 -0.482 0.000 0.903 360 Q CB 0.681 29.259 28.738 -0.265 0.000 1.195 360 Q HN 0.466 nan 8.270 nan 0.000 0.386 361 R N 3.626 124.026 120.500 -0.168 0.000 2.633 361 R HA 0.240 4.578 4.340 -0.003 0.000 0.255 361 R C -1.561 174.796 176.300 0.095 0.000 1.106 361 R CA -0.914 55.174 56.100 -0.020 0.000 0.959 361 R CB 0.681 30.970 30.300 -0.018 0.000 1.259 361 R HN 0.717 nan 8.270 nan 0.000 0.453 362 L N 4.932 126.180 121.223 0.041 0.000 2.601 362 L HA 0.129 4.467 4.340 -0.003 0.000 0.277 362 L C -0.531 176.357 176.870 0.029 0.000 1.219 362 L CA 1.023 55.880 54.840 0.028 0.000 0.915 362 L CB 0.203 42.265 42.059 0.005 0.000 1.160 362 L HN 0.483 nan 8.230 nan 0.000 0.494 363 I N 6.761 127.330 120.570 -0.001 0.000 2.301 363 I HA 0.356 4.524 4.170 -0.003 0.000 0.292 363 I C 0.205 176.304 176.117 -0.030 0.000 1.046 363 I CA -0.257 61.030 61.300 -0.023 0.000 1.282 363 I CB 0.228 38.176 38.000 -0.087 0.000 1.409 363 I HN 0.532 nan 8.210 nan 0.000 0.484 364 R N 8.441 128.931 120.500 -0.016 0.000 2.921 364 R HA 0.379 4.717 4.340 -0.003 0.000 0.269 364 R C -2.579 173.715 176.300 -0.011 0.000 1.696 364 R CA -1.137 54.953 56.100 -0.017 0.000 1.161 364 R CB 0.953 31.245 30.300 -0.012 0.000 1.337 364 R HN 0.464 nan 8.270 nan 0.000 0.496 365 P HA 0.550 nan 4.420 nan 0.000 0.312 365 P C -0.571 176.727 177.300 -0.003 0.000 1.308 365 P CA -0.603 62.492 63.100 -0.007 0.000 0.743 365 P CB 1.125 32.819 31.700 -0.012 0.000 1.364 366 R N -2.009 118.492 120.500 0.002 0.000 2.950 366 R HA 0.834 5.172 4.340 -0.003 0.000 0.253 366 R C -0.638 175.670 176.300 0.013 0.000 1.168 366 R CA -0.892 55.213 56.100 0.008 0.000 1.014 366 R CB 1.199 31.505 30.300 0.011 0.000 1.228 366 R HN 0.715 nan 8.270 nan 0.000 0.487 367 A N 0.328 123.163 122.820 0.026 0.000 2.413 367 A HA 0.610 4.928 4.320 -0.003 0.000 0.307 367 A C -0.853 176.764 177.584 0.056 0.000 1.087 367 A CA -0.664 51.395 52.037 0.037 0.000 0.750 367 A CB 1.603 20.632 19.000 0.048 0.000 1.296 367 A HN 0.276 nan 8.150 nan 0.000 0.423 368 V N 2.015 121.960 119.914 0.051 0.000 2.432 368 V HA 0.153 4.271 4.120 -0.003 0.000 0.271 368 V C -0.449 175.704 176.094 0.098 0.000 1.046 368 V CA -0.112 62.226 62.300 0.063 0.000 0.945 368 V CB 0.540 32.381 31.823 0.031 0.000 0.992 368 V HN 0.744 nan 8.190 nan 0.000 0.471 369 Y N 5.780 126.079 120.300 -0.003 0.000 2.359 369 Y HA 0.424 4.973 4.550 -0.003 0.000 0.334 369 Y C 0.778 176.677 175.900 -0.002 0.000 1.058 369 Y CA -0.186 57.913 58.100 -0.002 0.000 1.244 369 Y CB 1.393 39.852 38.460 -0.001 0.000 1.187 369 Y HN 0.443 nan 8.280 nan 0.000 0.510 370 V N 2.975 122.529 119.914 -0.600 0.000 3.329 370 V HA 0.566 4.684 4.120 -0.003 0.000 0.317 370 V C 0.626 176.355 176.094 -0.609 0.000 1.495 370 V CA 0.306 62.345 62.300 -0.435 0.000 1.105 370 V CB -0.183 31.515 31.823 -0.208 0.000 0.985 370 V HN 0.867 nan 8.190 nan 0.000 0.475 371 G N 0.832 108.859 108.800 -1.288 0.000 2.583 371 G HA2 0.645 4.603 3.960 -0.003 0.000 0.280 371 G HA3 0.645 4.603 3.960 -0.003 0.000 0.280 371 G C -2.733 171.954 174.900 -0.355 0.000 1.376 371 G CA -1.701 42.967 45.100 -0.720 0.000 1.043 371 G HN 0.337 nan 8.290 nan 0.000 0.538 372 P HA 0.313 nan 4.420 nan 0.000 0.264 372 P C 0.213 177.630 177.300 0.194 0.000 1.183 372 P CA 0.051 63.196 63.100 0.075 0.000 0.763 372 P CB 0.564 32.317 31.700 0.087 0.000 0.807 373 A N 2.611 125.506 122.820 0.126 0.000 2.429 373 A HA 0.031 4.349 4.320 -0.003 0.000 0.242 373 A C 0.533 178.176 177.584 0.099 0.000 1.088 373 A CA -0.364 51.749 52.037 0.127 0.000 0.784 373 A CB -0.255 18.788 19.000 0.072 0.000 1.038 373 A HN 0.651 nan 8.150 nan 0.000 0.501 374 E N 0.169 120.412 120.200 0.071 0.000 2.652 374 E HA 0.079 4.427 4.350 -0.003 0.000 0.255 374 E C -0.022 176.603 176.600 0.042 0.000 0.952 374 E CA 0.492 56.919 56.400 0.045 0.000 0.947 374 E CB 0.153 29.869 29.700 0.026 0.000 0.912 374 E HN 0.573 nan 8.360 nan 0.000 0.489 375 R N 2.839 123.366 120.500 0.044 0.000 2.740 375 R HA 0.481 4.819 4.340 -0.003 0.000 0.273 375 R C -1.053 175.276 176.300 0.048 0.000 0.998 375 R CA -1.283 54.840 56.100 0.038 0.000 0.900 375 R CB 0.868 31.188 30.300 0.032 0.000 1.223 375 R HN 0.113 nan 8.270 nan 0.000 0.466 376 K N 1.686 122.111 120.400 0.042 0.000 2.218 376 K HA 0.122 4.440 4.320 -0.003 0.000 0.276 376 K C -0.796 175.854 176.600 0.083 0.000 1.022 376 K CA -0.538 55.788 56.287 0.065 0.000 0.946 376 K CB 0.514 33.043 32.500 0.048 0.000 1.000 376 K HN 0.597 nan 8.250 nan 0.000 0.468 377 Y N 1.860 122.162 120.300 0.003 0.000 2.526 377 Y HA 0.077 4.626 4.550 -0.001 0.000 0.330 377 Y C -0.311 175.591 175.900 0.002 0.000 1.156 377 Y CA 0.056 58.158 58.100 0.003 0.000 1.419 377 Y CB 0.587 39.047 38.460 0.001 0.000 1.250 377 Y HN 0.184 nan 8.280 nan 0.000 0.540 378 V N 9.324 128.904 119.914 -0.557 0.000 2.417 378 V HA 0.331 4.449 4.120 -0.003 0.000 0.291 378 V C -2.127 173.645 176.094 -0.537 0.000 1.024 378 V CA -2.140 59.945 62.300 -0.358 0.000 0.861 378 V CB 1.370 33.052 31.823 -0.234 0.000 0.985 378 V HN 0.744 nan 8.190 nan 0.000 0.436 379 P HA 0.224 nan 4.420 nan 0.000 0.269 379 P C 1.091 178.347 177.300 -0.074 0.000 1.209 379 P CA -0.074 63.011 63.100 -0.025 0.000 0.776 379 P CB 0.895 32.639 31.700 0.073 0.000 0.876 380 I N 2.375 122.932 120.570 -0.021 0.000 2.264 380 I HA -0.322 3.846 4.170 -0.003 0.000 0.248 380 I C 1.863 177.966 176.117 -0.025 0.000 1.111 380 I CA 1.744 63.026 61.300 -0.030 0.000 1.382 380 I CB -0.310 37.696 38.000 0.009 0.000 1.060 380 I HN 0.385 nan 8.210 nan 0.000 0.418 381 A N 0.874 123.690 122.820 -0.007 0.000 1.997 381 A HA -0.264 4.054 4.320 -0.003 0.000 0.221 381 A C 1.982 179.556 177.584 -0.016 0.000 1.172 381 A CA 2.203 54.236 52.037 -0.007 0.000 0.645 381 A CB -0.660 18.341 19.000 0.003 0.000 0.813 381 A HN 0.779 nan 8.150 nan 0.000 0.454 382 E N -0.917 119.266 120.200 -0.027 0.000 2.501 382 E HA 0.167 4.515 4.350 -0.003 0.000 0.201 382 E C 0.579 177.153 176.600 -0.044 0.000 1.016 382 E CA -0.595 55.786 56.400 -0.031 0.000 0.920 382 E CB 0.116 29.799 29.700 -0.028 0.000 1.023 382 E HN 0.518 nan 8.360 nan 0.000 0.474 383 R N 0.000 120.467 120.500 -0.055 0.000 2.786 383 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 383 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 383 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535