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 2ihy_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHXLIQLDQI GRXKQGKTIL KKISWQIAKG DKWILYGLNG AGKTTLLNIL DATA SEQUENCE NAYEPATSGT VNLFGKXPGK VGYSAETVRQ HIGFVSHSLL EKFQEGERVI DATA SEQUENCE DVVISGAFKS IGVYQDIDDE IRNEAHQLLK LVGXSAKAQQ YIGYLSTGEK DATA SEQUENCE QRVXIARALX GQPQVLILDE PAAGLDFIAR ESLLSILDSL SDSYPTLAXI DATA SEQUENCE YVTHFIEEIT ANFSKILLLK DGQSIQQGAV EDILTSENXS RFFQKNVAVQ DATA SEQUENCE RWNNRFSXAX L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.658 174.600 0.096 0.000 1.055 -1 S CA 0.000 58.246 58.200 0.076 0.000 1.107 -1 S CB 0.000 63.231 63.200 0.052 0.000 0.593 3 I N 0.882 121.142 120.570 -0.517 0.000 2.533 3 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 3 I C -1.107 174.797 176.117 -0.355 0.000 1.056 3 I CA -0.100 60.869 61.300 -0.550 0.000 1.057 3 I CB 2.245 39.863 38.000 -0.636 0.000 1.240 3 I HN 0.100 nan 8.210 nan 0.000 0.423 4 Q N 6.779 126.421 119.800 -0.264 0.000 2.303 4 Q HA 0.578 4.917 4.340 -0.002 0.000 0.267 4 Q C -1.493 174.435 176.000 -0.121 0.000 1.011 4 Q CA -0.520 55.187 55.803 -0.159 0.000 0.740 4 Q CB 2.674 31.348 28.738 -0.107 0.000 1.250 4 Q HN 0.512 nan 8.270 nan 0.000 0.458 5 L N 1.965 123.142 121.223 -0.075 0.000 2.296 5 L HA 0.496 4.835 4.340 -0.002 0.000 0.286 5 L C -0.543 176.326 176.870 -0.000 0.000 1.023 5 L CA -0.793 54.029 54.840 -0.029 0.000 0.812 5 L CB 1.253 43.325 42.059 0.022 0.000 1.223 5 L HN 0.494 nan 8.230 nan 0.000 0.421 6 D N 3.849 124.242 120.400 -0.012 0.000 2.441 6 D HA 0.193 4.831 4.640 -0.002 0.000 0.231 6 D C -0.189 176.109 176.300 -0.004 0.000 1.073 6 D CA -0.139 53.859 54.000 -0.004 0.000 0.850 6 D CB 0.788 41.581 40.800 -0.012 0.000 1.062 6 D HN 0.485 nan 8.370 nan 0.000 0.524 7 Q N 1.729 121.532 119.800 0.004 0.000 2.439 7 Q HA -0.236 4.102 4.340 -0.002 0.000 0.325 7 Q C 0.043 176.040 176.000 -0.004 0.000 1.372 7 Q CA 0.434 56.237 55.803 0.000 0.000 0.909 7 Q CB -1.624 27.113 28.738 -0.002 0.000 1.167 7 Q HN 0.643 nan 8.270 nan 0.000 0.418 8 I N -2.532 118.038 120.570 -0.001 0.000 2.638 8 I HA 0.661 4.830 4.170 -0.002 0.000 0.286 8 I C 0.813 176.929 176.117 -0.002 0.000 1.088 8 I CA 0.297 61.594 61.300 -0.004 0.000 1.397 8 I CB 1.242 39.241 38.000 -0.002 0.000 1.414 8 I HN 0.033 nan 8.210 nan 0.000 0.566 9 G N 3.643 112.440 108.800 -0.004 0.000 2.533 9 G HA2 0.758 4.717 3.960 -0.002 0.000 0.304 9 G HA3 0.758 4.717 3.960 -0.002 0.000 0.304 9 G C -1.246 173.654 174.900 -0.000 0.000 1.263 9 G CA -0.953 44.145 45.100 -0.003 0.000 0.964 9 G HN 0.876 nan 8.290 nan 0.000 0.479 13 Q N 1.012 120.814 119.800 0.003 0.000 2.434 13 Q HA -0.285 4.053 4.340 -0.002 0.000 0.299 13 Q C 0.673 176.673 176.000 0.001 0.000 1.286 13 Q CA 1.618 57.422 55.803 0.002 0.000 0.872 13 Q CB -1.513 27.226 28.738 0.002 0.000 1.193 13 Q HN 1.153 nan 8.270 nan 0.000 0.466 14 G N -1.089 107.711 108.800 0.000 0.000 2.176 14 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.253 14 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.253 14 G C 0.010 174.909 174.900 -0.002 0.000 0.979 14 G CA 0.472 45.572 45.100 -0.001 0.000 0.641 14 G HN 0.292 nan 8.290 nan 0.000 0.530 15 K N 0.647 121.046 120.400 -0.001 0.000 2.207 15 K HA 0.561 4.880 4.320 -0.002 0.000 0.255 15 K C -0.314 176.285 176.600 -0.002 0.000 0.941 15 K CA -0.468 55.817 56.287 -0.002 0.000 0.825 15 K CB 1.484 33.983 32.500 -0.003 0.000 1.119 15 K HN 0.041 nan 8.250 nan 0.000 0.430 16 T N 3.744 118.296 114.554 -0.003 0.000 2.737 16 T HA 0.143 4.492 4.350 -0.002 0.000 0.296 16 T C 1.213 175.911 174.700 -0.003 0.000 0.922 16 T CA -0.304 61.794 62.100 -0.003 0.000 1.079 16 T CB 0.278 69.143 68.868 -0.005 0.000 0.892 16 T HN 0.350 nan 8.240 nan 0.000 0.514 17 I N 2.654 123.223 120.570 -0.001 0.000 2.729 17 I HA 0.275 4.444 4.170 -0.002 0.000 0.256 17 I C 0.659 176.776 176.117 0.000 0.000 1.115 17 I CA 0.821 62.122 61.300 0.001 0.000 1.446 17 I CB -0.425 37.579 38.000 0.006 0.000 1.176 17 I HN 0.440 nan 8.210 nan 0.000 0.446 18 L N 0.779 122.003 121.223 0.001 0.000 2.381 18 L HA 0.500 4.839 4.340 -0.002 0.000 0.268 18 L C -0.309 176.559 176.870 -0.004 0.000 0.997 18 L CA -0.533 54.307 54.840 -0.001 0.000 0.818 18 L CB 2.734 44.796 42.059 0.005 0.000 1.310 18 L HN -0.011 nan 8.230 nan 0.000 0.416 19 K N 2.737 123.132 120.400 -0.008 0.000 2.565 19 K HA 0.310 4.629 4.320 -0.002 0.000 0.249 19 K C -0.894 175.700 176.600 -0.010 0.000 0.958 19 K CA -0.647 55.635 56.287 -0.008 0.000 0.806 19 K CB 1.275 33.770 32.500 -0.008 0.000 1.194 19 K HN 0.498 nan 8.250 nan 0.000 0.434 20 K N 3.103 123.499 120.400 -0.008 0.000 3.148 20 K HA -0.178 4.141 4.320 -0.002 0.000 0.267 20 K C -0.553 176.041 176.600 -0.011 0.000 0.996 20 K CA 0.641 56.923 56.287 -0.007 0.000 0.737 20 K CB -1.321 31.175 32.500 -0.007 0.000 1.308 20 K HN 0.562 nan 8.250 nan 0.000 0.470 21 I N 1.272 121.836 120.570 -0.010 0.000 2.325 21 I HA 0.052 4.221 4.170 -0.002 0.000 0.291 21 I C 0.437 176.562 176.117 0.012 0.000 1.019 21 I CA -0.097 61.194 61.300 -0.016 0.000 1.302 21 I CB 1.574 39.564 38.000 -0.017 0.000 1.401 21 I HN 0.034 nan 8.210 nan 0.000 0.485 22 S N 5.965 121.673 115.700 0.014 0.000 2.454 22 S HA 0.546 5.014 4.470 -0.002 0.000 0.306 22 S C -1.425 173.245 174.600 0.117 0.000 1.100 22 S CA -0.526 57.705 58.200 0.052 0.000 1.087 22 S CB 1.421 64.644 63.200 0.038 0.000 1.019 22 S HN 0.515 nan 8.310 nan 0.000 0.480 23 W N 3.002 124.229 121.300 -0.121 0.000 3.405 23 W HA 0.353 5.012 4.660 -0.002 0.000 0.329 23 W C -1.688 174.717 176.519 -0.190 0.000 1.142 23 W CA -0.782 56.439 57.345 -0.207 0.000 1.235 23 W CB 0.929 30.211 29.460 -0.296 0.000 1.341 23 W HN 0.543 nan 8.180 nan 0.000 0.481 24 Q N 5.866 125.692 119.800 0.043 0.000 2.333 24 Q HA 0.556 4.895 4.340 -0.002 0.000 0.268 24 Q C -0.722 175.174 176.000 -0.174 0.000 1.007 24 Q CA -0.867 54.889 55.803 -0.079 0.000 0.810 24 Q CB 2.735 31.515 28.738 0.069 0.000 1.264 24 Q HN 0.428 nan 8.270 nan 0.000 0.452 25 I N 1.920 122.295 120.570 -0.325 0.000 2.389 25 I HA 0.554 4.722 4.170 -0.002 0.000 0.288 25 I C -0.316 175.766 176.117 -0.058 0.000 0.999 25 I CA -0.483 60.681 61.300 -0.227 0.000 1.129 25 I CB 1.726 39.398 38.000 -0.546 0.000 1.288 25 I HN 0.568 nan 8.210 nan 0.000 0.444 26 A N 6.062 128.944 122.820 0.103 0.000 2.322 26 A HA 0.627 4.945 4.320 -0.002 0.000 0.327 26 A C -0.333 177.244 177.584 -0.012 0.000 1.134 26 A CA -0.835 51.253 52.037 0.085 0.000 0.831 26 A CB 0.837 19.992 19.000 0.258 0.000 1.288 26 A HN 0.647 nan 8.150 nan 0.000 0.472 27 K N -0.019 120.210 120.400 -0.284 0.000 2.524 27 K HA 0.302 4.620 4.320 -0.002 0.000 0.279 27 K C 1.182 177.698 176.600 -0.141 0.000 0.993 27 K CA 1.409 57.491 56.287 -0.342 0.000 1.030 27 K CB 0.128 32.215 32.500 -0.689 0.000 0.891 27 K HN 1.493 nan 8.250 nan 0.000 0.488 28 G N 2.394 111.173 108.800 -0.035 0.000 2.225 28 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.254 28 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.254 28 G C -0.234 174.673 174.900 0.012 0.000 0.988 28 G CA 0.067 45.176 45.100 0.014 0.000 0.625 28 G HN 0.667 nan 8.290 nan 0.000 0.527 29 D N 1.144 121.578 120.400 0.057 0.000 2.455 29 D HA 0.491 5.130 4.640 -0.002 0.000 0.241 29 D C 0.536 176.852 176.300 0.026 0.000 1.138 29 D CA 0.577 54.609 54.000 0.053 0.000 0.877 29 D CB 0.795 41.763 40.800 0.279 0.000 1.187 29 D HN 0.315 nan 8.370 nan 0.000 0.451 30 K N 2.089 122.407 120.400 -0.137 0.000 2.507 30 K HA 0.329 4.648 4.320 -0.002 0.000 0.253 30 K C -1.037 175.608 176.600 0.075 0.000 0.969 30 K CA -0.527 55.647 56.287 -0.188 0.000 0.908 30 K CB 1.063 33.105 32.500 -0.764 0.000 1.127 30 K HN 0.327 nan 8.250 nan 0.000 0.437 31 W N 4.267 125.798 121.300 0.386 0.000 2.520 31 W HA 0.407 5.066 4.660 -0.002 0.000 0.323 31 W C -0.214 176.636 176.519 0.552 0.000 1.062 31 W CA -0.806 56.816 57.345 0.461 0.000 1.215 31 W CB 0.924 30.678 29.460 0.490 0.000 1.340 31 W HN 0.215 nan 8.180 nan 0.000 0.516 32 I N 5.018 125.970 120.570 0.636 0.000 2.342 32 I HA 0.175 4.343 4.170 -0.002 0.000 0.291 32 I C -0.359 176.029 176.117 0.452 0.000 1.010 32 I CA -1.034 60.537 61.300 0.451 0.000 1.308 32 I CB 0.806 38.955 38.000 0.248 0.000 1.400 32 I HN 0.184 nan 8.210 nan 0.000 0.488 33 L N 9.217 130.667 121.223 0.379 0.000 2.277 33 L HA 0.381 4.720 4.340 -0.002 0.000 0.284 33 L C -1.230 175.757 176.870 0.195 0.000 1.028 33 L CA -0.292 54.682 54.840 0.225 0.000 0.835 33 L CB 0.668 42.856 42.059 0.215 0.000 1.215 33 L HN 0.436 nan 8.230 nan 0.000 0.425 34 Y N 4.473 124.788 120.300 0.025 0.000 2.393 34 Y HA 0.827 5.376 4.550 -0.002 0.000 0.341 34 Y C 0.079 176.017 175.900 0.063 0.000 0.988 34 Y CA -0.076 58.042 58.100 0.030 0.000 1.078 34 Y CB 1.884 40.319 38.460 -0.042 0.000 1.203 34 Y HN 0.734 nan 8.280 nan 0.000 0.453 35 G N 4.728 113.228 108.800 -0.501 0.000 2.519 35 G HA2 0.307 4.266 3.960 -0.002 0.000 0.292 35 G HA3 0.307 4.266 3.960 -0.002 0.000 0.292 35 G C -1.914 172.843 174.900 -0.238 0.000 1.507 35 G CA -1.148 43.854 45.100 -0.164 0.000 0.806 35 G HN 0.821 nan 8.290 nan 0.000 0.523 36 L N 0.815 122.007 121.223 -0.053 0.000 2.479 36 L HA 0.129 4.467 4.340 -0.002 0.000 0.270 36 L C 0.693 177.511 176.870 -0.087 0.000 1.236 36 L CA -0.801 53.992 54.840 -0.079 0.000 0.823 36 L CB 0.187 42.234 42.059 -0.021 0.000 1.098 36 L HN 0.434 nan 8.230 nan 0.000 0.500 37 N N 1.382 120.007 118.700 -0.125 0.000 2.412 37 N HA 0.049 4.788 4.740 -0.002 0.000 0.258 37 N C 0.922 176.401 175.510 -0.051 0.000 1.236 37 N CA 1.159 54.166 53.050 -0.072 0.000 0.882 37 N CB 0.803 39.230 38.487 -0.100 0.000 1.066 37 N HN 0.868 nan 8.380 nan 0.000 0.465 38 G N 0.594 109.376 108.800 -0.029 0.000 2.157 38 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.248 38 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.248 38 G C 0.904 175.791 174.900 -0.021 0.000 0.979 38 G CA 0.512 45.598 45.100 -0.024 0.000 0.650 38 G HN 0.780 nan 8.290 nan 0.000 0.529 39 A N -0.277 122.532 122.820 -0.018 0.000 2.119 39 A HA 0.524 4.843 4.320 -0.002 0.000 0.217 39 A C 2.586 180.168 177.584 -0.003 0.000 1.153 39 A CA 2.168 54.198 52.037 -0.011 0.000 0.692 39 A CB -0.370 18.632 19.000 0.003 0.000 0.799 39 A HN 2.487 nan 8.150 nan 0.000 0.458 40 G N -1.059 107.742 108.800 0.001 0.000 2.154 40 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.186 40 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.186 40 G C 0.849 175.761 174.900 0.020 0.000 1.000 40 G CA 0.518 45.623 45.100 0.009 0.000 0.664 40 G HN 0.452 nan 8.290 nan 0.000 0.513 41 K N -0.202 120.211 120.400 0.022 0.000 2.026 41 K HA -0.061 4.258 4.320 -0.002 0.000 0.208 41 K C 2.551 179.192 176.600 0.068 0.000 1.048 41 K CA 1.819 58.129 56.287 0.039 0.000 0.929 41 K CB -0.326 32.192 32.500 0.031 0.000 0.713 41 K HN 0.308 nan 8.250 nan 0.000 0.439 42 T N 0.889 115.482 114.554 0.065 0.000 2.720 42 T HA -0.128 4.220 4.350 -0.002 0.000 0.268 42 T C 1.912 176.660 174.700 0.081 0.000 1.037 42 T CA 1.842 63.995 62.100 0.087 0.000 1.144 42 T CB -0.352 68.560 68.868 0.073 0.000 0.864 42 T HN 0.300 nan 8.240 nan 0.000 0.444 43 T N 2.277 116.865 114.554 0.058 0.000 2.746 43 T HA -0.050 4.298 4.350 -0.002 0.000 0.267 43 T C 1.846 176.582 174.700 0.061 0.000 1.039 43 T CA 0.808 62.940 62.100 0.054 0.000 1.142 43 T CB -0.424 68.466 68.868 0.036 0.000 0.866 43 T HN 0.113 nan 8.240 nan 0.000 0.444 44 L N 0.980 122.242 121.223 0.064 0.000 2.093 44 L HA 0.097 4.436 4.340 -0.002 0.000 0.208 44 L C 2.104 179.030 176.870 0.092 0.000 1.085 44 L CA 1.460 56.350 54.840 0.083 0.000 0.755 44 L CB -0.737 41.378 42.059 0.094 0.000 0.904 44 L HN 0.256 nan 8.230 nan 0.000 0.435 45 L N -0.541 120.736 121.223 0.091 0.000 2.083 45 L HA -0.213 4.125 4.340 -0.002 0.000 0.209 45 L C 2.227 179.093 176.870 -0.008 0.000 1.083 45 L CA 1.064 55.926 54.840 0.036 0.000 0.752 45 L CB -0.875 41.228 42.059 0.074 0.000 0.899 45 L HN 0.350 nan 8.230 nan 0.000 0.433 46 N N 0.180 118.923 118.700 0.071 0.000 2.205 46 N HA -0.157 4.581 4.740 -0.002 0.000 0.186 46 N C 1.770 177.326 175.510 0.077 0.000 1.015 46 N CA 1.176 54.308 53.050 0.136 0.000 0.862 46 N CB -0.121 38.449 38.487 0.139 0.000 0.986 46 N HN 0.236 nan 8.380 nan 0.000 0.429 47 I N 0.917 121.513 120.570 0.042 0.000 2.163 47 I HA -0.173 3.996 4.170 -0.002 0.000 0.240 47 I C 2.174 178.277 176.117 -0.023 0.000 1.081 47 I CA 0.805 62.116 61.300 0.019 0.000 1.353 47 I CB -1.127 36.887 38.000 0.024 0.000 1.054 47 I HN 0.104 nan 8.210 nan 0.000 0.407 48 L N 0.565 121.759 121.223 -0.048 0.000 2.079 48 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 48 L C 1.793 178.592 176.870 -0.119 0.000 1.081 48 L CA 1.288 56.066 54.840 -0.104 0.000 0.752 48 L CB -0.660 41.322 42.059 -0.129 0.000 0.896 48 L HN 0.348 nan 8.230 nan 0.000 0.433 49 N N 0.060 118.651 118.700 -0.181 0.000 2.383 49 N HA 0.092 4.830 4.740 -0.002 0.000 0.192 49 N C 1.022 176.273 175.510 -0.431 0.000 1.141 49 N CA 0.797 53.647 53.050 -0.333 0.000 0.851 49 N CB 0.512 38.723 38.487 -0.460 0.000 0.976 49 N HN 0.266 nan 8.380 nan 0.000 0.465 50 A N 0.103 122.803 122.820 -0.199 0.000 2.826 50 A HA -0.262 4.057 4.320 -0.002 0.000 0.274 50 A C 0.508 178.003 177.584 -0.148 0.000 1.443 50 A CA 0.910 52.878 52.037 -0.116 0.000 0.833 50 A CB -2.483 16.467 19.000 -0.082 0.000 1.023 50 A HN 0.413 nan 8.150 nan 0.000 0.600 51 Y N -0.218 120.086 120.300 0.006 0.000 2.314 51 Y HA 0.209 4.757 4.550 -0.002 0.000 0.294 51 Y C 1.369 177.283 175.900 0.023 0.000 1.119 51 Y CA 1.408 59.517 58.100 0.014 0.000 1.179 51 Y CB 0.301 38.767 38.460 0.009 0.000 1.025 51 Y HN 0.607 nan 8.280 nan 0.000 0.541 52 E N 0.751 121.051 120.200 0.166 0.000 2.266 52 E HA 0.299 4.648 4.350 -0.002 0.000 0.268 52 E C -2.709 173.933 176.600 0.069 0.000 0.879 52 E CA -2.419 54.043 56.400 0.104 0.000 0.762 52 E CB 2.314 32.067 29.700 0.088 0.000 1.199 52 E HN -0.135 nan 8.360 nan 0.000 0.422 53 P HA 0.202 nan 4.420 nan 0.000 0.284 53 P C -0.984 176.325 177.300 0.015 0.000 1.258 53 P CA -0.465 62.653 63.100 0.031 0.000 0.824 53 P CB 1.033 32.748 31.700 0.025 0.000 1.038 54 A N 1.673 124.492 122.820 -0.002 0.000 2.445 54 A HA 0.341 4.659 4.320 -0.002 0.000 0.242 54 A C 1.393 178.971 177.584 -0.011 0.000 1.075 54 A CA 0.376 52.409 52.037 -0.007 0.000 0.777 54 A CB -0.546 18.444 19.000 -0.018 0.000 1.013 54 A HN 0.658 nan 8.150 nan 0.000 0.493 55 T N -1.525 113.024 114.554 -0.007 0.000 3.044 55 T HA 0.332 4.681 4.350 -0.002 0.000 0.250 55 T C 0.589 175.281 174.700 -0.013 0.000 1.081 55 T CA 0.676 62.771 62.100 -0.008 0.000 1.040 55 T CB -0.507 68.359 68.868 -0.003 0.000 0.962 55 T HN 1.456 nan 8.240 nan 0.000 0.506 56 S N -0.969 114.722 115.700 -0.015 0.000 2.643 56 S HA 0.722 5.191 4.470 -0.002 0.000 0.270 56 S C 0.189 174.777 174.600 -0.020 0.000 1.166 56 S CA -0.373 57.816 58.200 -0.017 0.000 0.815 56 S CB 1.276 64.469 63.200 -0.012 0.000 1.139 56 S HN 1.453 nan 8.310 nan 0.000 0.472 57 G N 0.425 109.212 108.800 -0.021 0.000 2.741 57 G HA2 0.264 4.222 3.960 -0.002 0.000 0.222 57 G HA3 0.264 4.222 3.960 -0.002 0.000 0.222 57 G C -0.189 174.690 174.900 -0.035 0.000 1.364 57 G CA 0.110 45.197 45.100 -0.023 0.000 0.866 57 G HN 2.316 nan 8.290 nan 0.000 0.555 58 T N -3.158 111.374 114.554 -0.038 0.000 2.863 58 T HA 0.719 5.068 4.350 -0.002 0.000 0.285 58 T C -0.584 174.078 174.700 -0.064 0.000 1.009 58 T CA -0.262 61.805 62.100 -0.055 0.000 0.989 58 T CB 2.214 71.051 68.868 -0.051 0.000 1.004 58 T HN 1.546 nan 8.240 nan 0.000 0.455 59 V N 2.984 122.844 119.914 -0.090 0.000 2.444 59 V HA 0.547 4.665 4.120 -0.002 0.000 0.294 59 V C -0.330 175.693 176.094 -0.117 0.000 1.022 59 V CA -0.886 61.353 62.300 -0.100 0.000 0.850 59 V CB 1.372 33.135 31.823 -0.100 0.000 0.992 59 V HN 1.058 nan 8.190 nan 0.000 0.426 60 N N 4.632 123.259 118.700 -0.122 0.000 2.524 60 N HA 0.599 5.338 4.740 -0.002 0.000 0.261 60 N C -1.345 174.048 175.510 -0.194 0.000 0.998 60 N CA -0.545 52.430 53.050 -0.124 0.000 0.915 60 N CB 1.010 39.431 38.487 -0.110 0.000 1.187 60 N HN 0.630 nan 8.380 nan 0.000 0.507 61 L N 5.189 126.325 121.223 -0.145 0.000 2.301 61 L HA 0.479 4.817 4.340 -0.002 0.000 0.278 61 L C -0.484 176.269 176.870 -0.195 0.000 1.022 61 L CA -0.798 53.869 54.840 -0.287 0.000 0.854 61 L CB 0.153 42.182 42.059 -0.051 0.000 1.226 61 L HN 0.685 nan 8.230 nan 0.000 0.429 62 F N 2.153 121.981 119.950 -0.202 0.000 3.027 62 F HA -0.244 4.282 4.527 -0.002 0.000 0.276 62 F C 1.471 177.152 175.800 -0.197 0.000 0.967 62 F CA 0.817 58.634 58.000 -0.306 0.000 0.929 62 F CB -2.064 36.490 39.000 -0.742 0.000 0.873 62 F HN 0.830 nan 8.300 nan 0.000 0.787 63 G N -0.914 107.866 108.800 -0.032 0.000 2.184 63 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.264 63 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.264 63 G C 0.344 175.264 174.900 0.033 0.000 0.975 63 G CA 0.609 45.710 45.100 0.001 0.000 0.642 63 G HN 0.657 nan 8.290 nan 0.000 0.536 67 G N 1.749 110.437 108.800 -0.186 0.000 4.928 67 G HA2 0.403 4.361 3.960 -0.002 0.000 0.321 67 G HA3 0.403 4.361 3.960 -0.002 0.000 0.321 67 G C -0.066 174.826 174.900 -0.013 0.000 1.455 67 G CA -0.585 44.452 45.100 -0.104 0.000 1.081 67 G HN 0.355 nan 8.290 nan 0.000 0.569 68 K N -0.220 120.167 120.400 -0.022 0.000 2.118 68 K HA 0.370 4.688 4.320 -0.002 0.000 0.240 68 K C 0.492 177.136 176.600 0.073 0.000 1.035 68 K CA -0.641 55.657 56.287 0.019 0.000 0.899 68 K CB 1.221 33.722 32.500 0.002 0.000 1.085 68 K HN 0.045 nan 8.250 nan 0.000 0.498 69 V N 1.439 121.386 119.914 0.055 0.000 2.617 69 V HA 0.039 4.157 4.120 -0.002 0.000 0.304 69 V C 1.381 177.522 176.094 0.079 0.000 1.040 69 V CA 1.598 63.933 62.300 0.059 0.000 1.149 69 V CB 0.083 31.929 31.823 0.038 0.000 0.914 69 V HN 1.097 nan 8.190 nan 0.000 0.487 70 G N 3.563 112.409 108.800 0.076 0.000 2.176 70 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.253 70 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.253 70 G C -0.014 174.938 174.900 0.087 0.000 0.979 70 G CA 0.328 45.469 45.100 0.068 0.000 0.641 70 G HN 0.915 nan 8.290 nan 0.000 0.530 71 Y N 1.915 122.222 120.300 0.012 0.000 2.377 71 Y HA 0.526 5.074 4.550 -0.003 0.000 0.330 71 Y C 0.364 176.270 175.900 0.010 0.000 1.108 71 Y CA 0.057 58.163 58.100 0.010 0.000 1.308 71 Y CB 1.256 39.717 38.460 0.001 0.000 1.216 71 Y HN 0.665 nan 8.280 nan 0.000 0.518 72 S N 4.284 119.524 115.700 -0.767 0.000 2.563 72 S HA 0.554 5.022 4.470 -0.002 0.000 0.279 72 S C 0.100 174.307 174.600 -0.656 0.000 1.155 72 S CA -0.257 57.634 58.200 -0.515 0.000 0.928 72 S CB 0.721 63.795 63.200 -0.210 0.000 1.107 72 S HN 1.089 nan 8.310 nan 0.000 0.462 73 A N 3.082 125.627 122.820 -0.460 0.000 1.940 73 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 73 A C 1.882 179.326 177.584 -0.233 0.000 1.176 73 A CA 1.984 53.834 52.037 -0.313 0.000 0.631 73 A CB -0.964 17.945 19.000 -0.152 0.000 0.814 73 A HN 0.988 nan 8.150 nan 0.000 0.446 74 E N -0.761 119.335 120.200 -0.174 0.000 2.085 74 E HA -0.177 4.171 4.350 -0.002 0.000 0.194 74 E C 1.869 178.399 176.600 -0.116 0.000 0.994 74 E CA 1.684 58.014 56.400 -0.118 0.000 0.801 74 E CB -0.157 29.497 29.700 -0.077 0.000 0.743 74 E HN 0.557 nan 8.360 nan 0.000 0.453 75 T N 0.355 114.829 114.554 -0.134 0.000 2.821 75 T HA -0.088 4.260 4.350 -0.002 0.000 0.267 75 T C 1.917 176.616 174.700 -0.001 0.000 1.046 75 T CA 1.028 63.081 62.100 -0.078 0.000 1.139 75 T CB -0.090 68.737 68.868 -0.069 0.000 0.871 75 T HN 0.024 nan 8.240 nan 0.000 0.454 76 V N 1.671 121.547 119.914 -0.064 0.000 2.287 76 V HA -0.209 3.909 4.120 -0.002 0.000 0.248 76 V C 2.589 178.692 176.094 0.015 0.000 1.053 76 V CA 1.711 64.041 62.300 0.050 0.000 1.027 76 V CB -0.521 31.305 31.823 0.005 0.000 0.646 76 V HN 0.396 nan 8.190 nan 0.000 0.447 77 R N -0.551 119.903 120.500 -0.077 0.000 2.189 77 R HA -0.146 4.192 4.340 -0.002 0.000 0.223 77 R C 2.313 178.545 176.300 -0.112 0.000 1.092 77 R CA 1.000 57.039 56.100 -0.100 0.000 0.989 77 R CB -0.262 29.958 30.300 -0.133 0.000 0.876 77 R HN 0.637 nan 8.270 nan 0.000 0.457 78 Q N -0.630 119.082 119.800 -0.147 0.000 2.291 78 Q HA -0.168 4.171 4.340 -0.002 0.000 0.206 78 Q C 0.911 176.670 176.000 -0.402 0.000 0.976 78 Q CA 1.323 56.976 55.803 -0.250 0.000 0.875 78 Q CB -0.001 28.556 28.738 -0.301 0.000 0.927 78 Q HN 0.579 nan 8.270 nan 0.000 0.450 79 H N -1.159 117.639 119.070 -0.453 0.000 2.539 79 H HA 0.226 4.781 4.556 -0.002 0.000 0.267 79 H C -0.177 174.862 175.328 -0.481 0.000 0.982 79 H CA 0.237 55.867 56.048 -0.697 0.000 1.146 79 H CB 0.435 29.163 29.762 -1.724 0.000 1.382 79 H HN 0.060 nan 8.280 nan 0.000 0.577 80 I N 0.581 121.051 120.570 -0.167 0.000 2.433 80 I HA 0.349 4.517 4.170 -0.002 0.000 0.292 80 I C 0.428 176.559 176.117 0.023 0.000 1.001 80 I CA -0.906 60.383 61.300 -0.018 0.000 1.119 80 I CB 2.165 40.182 38.000 0.028 0.000 1.289 80 I HN 0.097 nan 8.210 nan 0.000 0.438 81 G N 5.693 114.533 108.800 0.066 0.000 2.329 81 G HA2 0.511 4.469 3.960 -0.002 0.000 0.309 81 G HA3 0.511 4.469 3.960 -0.002 0.000 0.309 81 G C -1.331 173.707 174.900 0.230 0.000 1.110 81 G CA -0.154 45.008 45.100 0.104 0.000 0.923 81 G HN 0.330 nan 8.290 nan 0.000 0.430 82 F N 4.104 124.086 119.950 0.053 0.000 2.449 82 F HA 0.591 5.117 4.527 -0.003 0.000 0.342 82 F C -0.671 175.172 175.800 0.072 0.000 1.127 82 F CA -1.587 56.459 58.000 0.077 0.000 0.975 82 F CB 2.201 41.266 39.000 0.109 0.000 1.146 82 F HN 0.249 nan 8.300 nan 0.000 0.444 83 V N 5.334 125.121 119.914 -0.211 0.000 2.357 83 V HA 0.639 4.757 4.120 -0.002 0.000 0.284 83 V C -0.414 175.357 176.094 -0.538 0.000 1.018 83 V CA -0.327 61.802 62.300 -0.286 0.000 0.841 83 V CB 1.134 32.899 31.823 -0.097 0.000 0.991 83 V HN 0.819 nan 8.190 nan 0.000 0.437 84 S N 1.706 117.086 115.700 -0.532 0.000 2.570 84 S HA 0.372 4.840 4.470 -0.002 0.000 0.270 84 S C 0.591 175.079 174.600 -0.187 0.000 1.149 84 S CA -0.517 57.411 58.200 -0.455 0.000 0.837 84 S CB 1.568 64.295 63.200 -0.788 0.000 1.124 84 S HN 0.880 nan 8.310 nan 0.000 0.465 85 H N 2.265 121.243 119.070 -0.153 0.000 2.352 85 H HA -0.073 4.482 4.556 -0.002 0.000 0.299 85 H C 2.059 177.351 175.328 -0.059 0.000 1.097 85 H CA 2.563 58.563 56.048 -0.080 0.000 1.311 85 H CB -0.190 29.541 29.762 -0.052 0.000 1.377 85 H HN 0.649 nan 8.280 nan 0.000 0.504 86 S N 0.364 116.072 115.700 0.014 0.000 2.383 86 S HA -0.144 4.324 4.470 -0.002 0.000 0.229 86 S C 2.415 176.968 174.600 -0.078 0.000 1.030 86 S CA 1.141 59.330 58.200 -0.019 0.000 1.002 86 S CB -0.855 62.343 63.200 -0.003 0.000 0.829 86 S HN 0.436 nan 8.310 nan 0.000 0.467 87 L N 0.201 121.374 121.223 -0.084 0.000 2.056 87 L HA 0.006 4.345 4.340 -0.002 0.000 0.207 87 L C 2.551 179.443 176.870 0.037 0.000 1.078 87 L CA 1.254 56.073 54.840 -0.035 0.000 0.749 87 L CB -0.389 41.656 42.059 -0.023 0.000 0.901 87 L HN 0.371 nan 8.230 nan 0.000 0.433 88 L N -0.093 121.127 121.223 -0.006 0.000 2.012 88 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 88 L C 2.057 178.989 176.870 0.103 0.000 1.073 88 L CA 1.901 56.781 54.840 0.067 0.000 0.748 88 L CB -0.672 41.325 42.059 -0.103 0.000 0.891 88 L HN 0.208 nan 8.230 nan 0.000 0.431 89 E N 0.080 120.236 120.200 -0.075 0.000 2.445 89 E HA -0.075 4.274 4.350 -0.002 0.000 0.189 89 E C 1.629 178.187 176.600 -0.070 0.000 1.069 89 E CA 0.274 56.638 56.400 -0.060 0.000 0.871 89 E CB -0.067 29.564 29.700 -0.114 0.000 0.991 89 E HN 0.704 nan 8.360 nan 0.000 0.481 90 K N -0.415 119.904 120.400 -0.136 0.000 2.418 90 K HA 0.026 4.345 4.320 -0.002 0.000 0.195 90 K C 0.204 176.584 176.600 -0.368 0.000 1.035 90 K CA 0.179 56.303 56.287 -0.271 0.000 1.003 90 K CB 0.046 32.328 32.500 -0.362 0.000 0.793 90 K HN -0.164 nan 8.250 nan 0.000 0.494 91 F N 2.726 122.649 119.950 -0.045 0.000 2.384 91 F HA 0.244 4.769 4.527 -0.002 0.000 0.338 91 F C 0.655 176.433 175.800 -0.036 0.000 1.103 91 F CA -0.705 57.275 58.000 -0.033 0.000 1.157 91 F CB 1.031 40.011 39.000 -0.034 0.000 1.167 91 F HN -0.064 nan 8.300 nan 0.000 0.529 92 Q N 2.231 122.123 119.800 0.155 0.000 2.214 92 Q HA 0.189 4.528 4.340 -0.002 0.000 0.251 92 Q C 0.914 176.944 176.000 0.051 0.000 0.936 92 Q CA -0.543 55.297 55.803 0.061 0.000 0.894 92 Q CB 1.281 30.033 28.738 0.023 0.000 1.252 92 Q HN 0.625 nan 8.270 nan 0.000 0.448 93 E N 1.093 121.284 120.200 -0.015 0.000 2.130 93 E HA -0.145 4.203 4.350 -0.002 0.000 0.196 93 E C 1.376 177.929 176.600 -0.078 0.000 0.998 93 E CA 1.529 57.889 56.400 -0.068 0.000 0.806 93 E CB -0.098 29.517 29.700 -0.140 0.000 0.738 93 E HN 0.862 nan 8.360 nan 0.000 0.459 94 G N 1.133 109.880 108.800 -0.087 0.000 2.920 94 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.208 94 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.208 94 G C 0.314 175.350 174.900 0.225 0.000 1.159 94 G CA -0.246 44.795 45.100 -0.099 0.000 0.784 94 G HN 0.128 nan 8.290 nan 0.000 0.535 95 E N 1.298 121.609 120.200 0.185 0.000 2.289 95 E HA 0.239 4.587 4.350 -0.002 0.000 0.278 95 E C 0.092 176.788 176.600 0.159 0.000 1.032 95 E CA -0.578 55.928 56.400 0.177 0.000 0.854 95 E CB 1.046 30.838 29.700 0.155 0.000 1.046 95 E HN 0.054 nan 8.360 nan 0.000 0.409 96 R N 1.884 122.432 120.500 0.080 0.000 2.643 96 R HA 0.022 4.361 4.340 -0.002 0.000 0.270 96 R C 1.072 177.338 176.300 -0.058 0.000 1.061 96 R CA -0.087 55.990 56.100 -0.038 0.000 1.107 96 R CB 0.490 30.739 30.300 -0.085 0.000 0.999 96 R HN 0.407 nan 8.270 nan 0.000 0.460 97 V N 2.882 122.747 119.914 -0.082 0.000 2.287 97 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 97 V C 2.217 178.221 176.094 -0.150 0.000 1.053 97 V CA 1.889 64.122 62.300 -0.112 0.000 1.027 97 V CB -0.537 31.232 31.823 -0.090 0.000 0.646 97 V HN 0.652 nan 8.190 nan 0.000 0.447 98 I N 0.522 121.000 120.570 -0.153 0.000 2.286 98 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 98 I C 2.016 178.035 176.117 -0.164 0.000 1.115 98 I CA 1.800 62.973 61.300 -0.211 0.000 1.392 98 I CB -0.511 37.343 38.000 -0.242 0.000 1.065 98 I HN 0.320 nan 8.210 nan 0.000 0.418 99 D N -0.247 120.092 120.400 -0.102 0.000 2.149 99 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 99 D C 2.429 178.689 176.300 -0.067 0.000 0.972 99 D CA 1.286 55.255 54.000 -0.052 0.000 0.835 99 D CB -0.294 40.511 40.800 0.008 0.000 0.966 99 D HN 0.280 nan 8.370 nan 0.000 0.476 100 V N 0.901 120.744 119.914 -0.118 0.000 2.343 100 V HA -0.199 3.920 4.120 -0.002 0.000 0.247 100 V C 2.642 178.583 176.094 -0.255 0.000 1.051 100 V CA 1.044 63.206 62.300 -0.230 0.000 1.036 100 V CB -0.350 31.213 31.823 -0.434 0.000 0.654 100 V HN 0.055 nan 8.190 nan 0.000 0.451 101 V N -0.332 119.444 119.914 -0.230 0.000 2.358 101 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 101 V C 2.191 178.156 176.094 -0.215 0.000 1.047 101 V CA 1.934 64.107 62.300 -0.211 0.000 1.035 101 V CB -0.489 31.218 31.823 -0.193 0.000 0.658 101 V HN 0.431 nan 8.190 nan 0.000 0.452 102 I N 1.389 121.824 120.570 -0.224 0.000 2.248 102 I HA -0.280 3.888 4.170 -0.002 0.000 0.248 102 I C 2.615 178.409 176.117 -0.538 0.000 1.107 102 I CA 1.977 63.101 61.300 -0.293 0.000 1.373 102 I CB -0.423 37.455 38.000 -0.202 0.000 1.055 102 I HN 0.516 nan 8.210 nan 0.000 0.418 103 S N 0.614 116.067 115.700 -0.412 0.000 2.500 103 S HA -0.079 4.390 4.470 -0.002 0.000 0.239 103 S C 2.040 176.448 174.600 -0.320 0.000 0.989 103 S CA 0.862 58.791 58.200 -0.452 0.000 0.951 103 S CB -0.834 62.427 63.200 0.101 0.000 0.759 103 S HN 0.508 nan 8.310 nan 0.000 0.523 104 G N 1.080 109.733 108.800 -0.244 0.000 2.443 104 G HA2 0.128 4.087 3.960 -0.002 0.000 0.219 104 G HA3 0.128 4.087 3.960 -0.002 0.000 0.219 104 G C 1.554 176.347 174.900 -0.179 0.000 1.131 104 G CA 0.544 45.558 45.100 -0.143 0.000 0.775 104 G HN 0.756 nan 8.290 nan 0.000 0.547 105 A N 0.726 123.349 122.820 -0.328 0.000 1.930 105 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 105 A C 1.991 179.517 177.584 -0.095 0.000 1.175 105 A CA 1.027 52.919 52.037 -0.243 0.000 0.627 105 A CB -0.466 18.358 19.000 -0.293 0.000 0.815 105 A HN 0.247 nan 8.150 nan 0.000 0.443 106 F N 0.882 120.822 119.950 -0.016 0.000 2.307 106 F HA -0.134 4.392 4.527 -0.003 0.000 0.301 106 F C 2.184 177.966 175.800 -0.029 0.000 1.076 106 F CA 1.030 59.016 58.000 -0.024 0.000 1.383 106 F CB -0.539 38.447 39.000 -0.024 0.000 1.055 106 F HN 0.406 nan 8.300 nan 0.000 0.526 107 K N 0.673 121.147 120.400 0.124 0.000 2.057 107 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 107 K C 2.024 178.629 176.600 0.008 0.000 1.049 107 K CA 1.993 58.310 56.287 0.050 0.000 0.931 107 K CB -0.341 32.171 32.500 0.019 0.000 0.714 107 K HN 0.330 nan 8.250 nan 0.000 0.440 108 S N 0.297 115.992 115.700 -0.008 0.000 2.492 108 S HA 0.040 4.509 4.470 -0.002 0.000 0.218 108 S C 1.902 176.500 174.600 -0.003 0.000 1.016 108 S CA 0.101 58.276 58.200 -0.043 0.000 0.916 108 S CB -0.281 62.866 63.200 -0.089 0.000 0.791 108 S HN 0.562 nan 8.310 nan 0.000 0.513 109 I N -2.319 118.283 120.570 0.053 0.000 4.181 109 I HA 0.603 4.772 4.170 -0.002 0.000 0.331 109 I C 1.033 177.217 176.117 0.112 0.000 1.312 109 I CA -0.007 61.342 61.300 0.081 0.000 1.146 109 I CB 0.135 38.194 38.000 0.097 0.000 1.074 109 I HN 0.399 nan 8.210 nan 0.000 0.402 110 G N 2.000 110.866 108.800 0.110 0.000 2.725 110 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.220 110 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.220 110 G C 0.214 175.069 174.900 -0.073 0.000 1.357 110 G CA 0.146 45.268 45.100 0.037 0.000 0.866 110 G HN 0.783 nan 8.290 nan 0.000 0.548 111 V N -3.553 116.153 119.914 -0.346 0.000 3.644 111 V HA 0.319 4.438 4.120 -0.002 0.000 0.267 111 V C 2.013 177.829 176.094 -0.464 0.000 1.277 111 V CA 1.752 63.698 62.300 -0.591 0.000 1.096 111 V CB -0.727 30.694 31.823 -0.670 0.000 0.828 111 V HN 0.808 nan 8.190 nan 0.000 0.446 112 Y N 1.199 121.438 120.300 -0.102 0.000 2.184 112 Y HA 0.154 4.702 4.550 -0.002 0.000 0.290 112 Y C 1.804 177.686 175.900 -0.031 0.000 1.129 112 Y CA 0.359 58.421 58.100 -0.063 0.000 1.144 112 Y CB -0.706 37.731 38.460 -0.039 0.000 0.995 112 Y HN 0.260 nan 8.280 nan 0.000 0.513 113 Q N 2.027 121.924 119.800 0.162 0.000 2.283 113 Q HA -0.045 4.294 4.340 -0.002 0.000 0.301 113 Q C -0.851 175.213 176.000 0.107 0.000 1.063 113 Q CA 0.085 55.962 55.803 0.123 0.000 0.952 113 Q CB 0.146 28.958 28.738 0.123 0.000 1.166 113 Q HN 0.279 nan 8.270 nan 0.000 0.381 114 D N 2.016 122.468 120.400 0.088 0.000 2.389 114 D HA 0.116 4.754 4.640 -0.002 0.000 0.247 114 D C -0.420 175.937 176.300 0.096 0.000 1.128 114 D CA 0.045 54.093 54.000 0.081 0.000 0.884 114 D CB 0.576 41.411 40.800 0.058 0.000 1.194 114 D HN 0.328 nan 8.370 nan 0.000 0.441 115 I N 3.323 123.960 120.570 0.110 0.000 2.406 115 I HA 0.074 4.243 4.170 -0.002 0.000 0.293 115 I C 0.359 176.514 176.117 0.064 0.000 1.101 115 I CA -0.282 61.078 61.300 0.100 0.000 1.334 115 I CB -0.115 37.956 38.000 0.118 0.000 1.421 115 I HN 0.372 nan 8.210 nan 0.000 0.513 116 D N 3.576 124.007 120.400 0.051 0.000 2.549 116 D HA 0.168 4.806 4.640 -0.002 0.000 0.270 116 D C 0.559 176.880 176.300 0.035 0.000 1.181 116 D CA -0.598 53.425 54.000 0.039 0.000 1.070 116 D CB 0.577 41.397 40.800 0.034 0.000 1.154 116 D HN 0.222 nan 8.370 nan 0.000 0.602 117 D N -0.773 119.644 120.400 0.029 0.000 2.178 117 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 117 D C 1.493 177.809 176.300 0.027 0.000 0.980 117 D CA 0.980 54.996 54.000 0.027 0.000 0.842 117 D CB -0.069 40.742 40.800 0.017 0.000 0.948 117 D HN 0.666 nan 8.370 nan 0.000 0.472 118 E N 0.216 120.430 120.200 0.022 0.000 2.077 118 E HA -0.155 4.193 4.350 -0.002 0.000 0.193 118 E C 2.024 178.634 176.600 0.017 0.000 0.989 118 E CA 0.640 57.051 56.400 0.019 0.000 0.800 118 E CB 0.142 29.852 29.700 0.016 0.000 0.746 118 E HN 0.107 nan 8.360 nan 0.000 0.452 119 I N 0.979 121.558 120.570 0.016 0.000 2.233 119 I HA -0.200 3.969 4.170 -0.002 0.000 0.243 119 I C 2.499 178.616 176.117 -0.000 0.000 1.093 119 I CA 1.160 62.459 61.300 -0.001 0.000 1.380 119 I CB -1.044 36.954 38.000 -0.003 0.000 1.067 119 I HN 0.152 nan 8.210 nan 0.000 0.413 120 R N 0.593 121.111 120.500 0.029 0.000 2.096 120 R HA -0.188 4.151 4.340 -0.002 0.000 0.235 120 R C 2.102 178.480 176.300 0.129 0.000 1.127 120 R CA 1.292 57.434 56.100 0.071 0.000 0.968 120 R CB -0.484 29.882 30.300 0.109 0.000 0.861 120 R HN 0.380 nan 8.270 nan 0.000 0.440 121 N N 1.413 120.166 118.700 0.089 0.000 2.061 121 N HA -0.243 4.496 4.740 -0.002 0.000 0.193 121 N C 1.630 177.184 175.510 0.073 0.000 1.030 121 N CA 1.675 54.772 53.050 0.079 0.000 0.856 121 N CB -0.102 38.408 38.487 0.040 0.000 1.023 121 N HN 0.336 nan 8.380 nan 0.000 0.424 122 E N -0.266 119.955 120.200 0.036 0.000 2.051 122 E HA -0.147 4.201 4.350 -0.002 0.000 0.192 122 E C 1.822 178.419 176.600 -0.004 0.000 0.991 122 E CA 1.233 57.642 56.400 0.014 0.000 0.799 122 E CB -0.197 29.495 29.700 -0.014 0.000 0.748 122 E HN 0.419 nan 8.360 nan 0.000 0.449 123 A N 1.092 123.889 122.820 -0.039 0.000 1.877 123 A HA -0.221 4.097 4.320 -0.002 0.000 0.216 123 A C 2.073 179.594 177.584 -0.104 0.000 1.186 123 A CA 1.679 53.653 52.037 -0.106 0.000 0.620 123 A CB -0.939 17.956 19.000 -0.175 0.000 0.822 123 A HN 0.405 nan 8.150 nan 0.000 0.443 124 H N -0.643 118.410 119.070 -0.029 0.000 2.387 124 H HA -0.093 4.462 4.556 -0.002 0.000 0.299 124 H C 2.269 177.591 175.328 -0.011 0.000 1.090 124 H CA 1.737 57.772 56.048 -0.021 0.000 1.332 124 H CB -0.032 29.719 29.762 -0.018 0.000 1.386 124 H HN 0.469 nan 8.280 nan 0.000 0.516 125 Q N 0.569 120.437 119.800 0.115 0.000 2.084 125 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 125 Q C 2.787 178.824 176.000 0.062 0.000 0.978 125 Q CA 0.614 56.463 55.803 0.077 0.000 0.844 125 Q CB -0.425 28.355 28.738 0.070 0.000 0.898 125 Q HN 0.461 nan 8.270 nan 0.000 0.426 126 L N -0.076 121.171 121.223 0.041 0.000 2.093 126 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 126 L C 2.387 179.264 176.870 0.013 0.000 1.085 126 L CA 0.596 55.454 54.840 0.031 0.000 0.755 126 L CB -0.421 41.634 42.059 -0.006 0.000 0.904 126 L HN 0.169 nan 8.230 nan 0.000 0.435 127 L N -0.316 120.899 121.223 -0.012 0.000 2.042 127 L HA -0.260 4.078 4.340 -0.002 0.000 0.210 127 L C 2.650 179.529 176.870 0.015 0.000 1.076 127 L CA 1.452 56.282 54.840 -0.017 0.000 0.749 127 L CB -0.438 41.592 42.059 -0.048 0.000 0.893 127 L HN 0.229 nan 8.230 nan 0.000 0.432 128 K N 0.012 120.434 120.400 0.036 0.000 2.032 128 K HA -0.190 4.128 4.320 -0.002 0.000 0.209 128 K C 2.088 178.705 176.600 0.028 0.000 1.048 128 K CA 1.273 57.581 56.287 0.035 0.000 0.927 128 K CB -0.281 32.243 32.500 0.039 0.000 0.712 128 K HN 0.231 nan 8.250 nan 0.000 0.441 129 L N 0.853 122.099 121.223 0.039 0.000 2.127 129 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 129 L C 2.079 178.974 176.870 0.041 0.000 1.089 129 L CA 0.928 55.795 54.840 0.046 0.000 0.757 129 L CB -0.323 41.787 42.059 0.086 0.000 0.899 129 L HN 0.135 nan 8.230 nan 0.000 0.434 130 V N -3.169 116.764 119.914 0.032 0.000 3.633 130 V HA 0.479 4.597 4.120 -0.002 0.000 0.283 130 V C 0.919 177.022 176.094 0.015 0.000 1.305 130 V CA 0.014 62.329 62.300 0.025 0.000 1.153 130 V CB -1.089 30.743 31.823 0.016 0.000 0.950 130 V HN 0.442 nan 8.190 nan 0.000 0.432 134 A N 1.799 124.630 122.820 0.018 0.000 2.019 134 A HA -0.003 4.315 4.320 -0.002 0.000 0.219 134 A C 1.504 179.092 177.584 0.006 0.000 1.164 134 A CA 1.389 53.432 52.037 0.010 0.000 0.644 134 A CB -0.372 18.630 19.000 0.004 0.000 0.805 134 A HN 0.448 nan 8.150 nan 0.000 0.449 135 K N -0.573 119.829 120.400 0.003 0.000 2.498 135 K HA 0.412 4.731 4.320 -0.002 0.000 0.207 135 K C 1.484 178.073 176.600 -0.018 0.000 1.033 135 K CA 0.370 56.654 56.287 -0.004 0.000 1.138 135 K CB 0.306 32.808 32.500 0.003 0.000 0.860 135 K HN 0.369 nan 8.250 nan 0.000 0.490 136 A N 1.144 123.958 122.820 -0.010 0.000 1.940 136 A HA -0.187 4.131 4.320 -0.002 0.000 0.219 136 A C 1.848 179.400 177.584 -0.054 0.000 1.176 136 A CA 1.376 53.391 52.037 -0.037 0.000 0.631 136 A CB -0.054 18.964 19.000 0.030 0.000 0.814 136 A HN 0.190 nan 8.150 nan 0.000 0.446 137 Q N -0.348 119.428 119.800 -0.040 0.000 2.403 137 Q HA 0.128 4.466 4.340 -0.002 0.000 0.203 137 Q C 0.583 176.493 176.000 -0.151 0.000 0.932 137 Q CA 0.221 55.976 55.803 -0.081 0.000 0.945 137 Q CB 0.037 28.741 28.738 -0.057 0.000 1.045 137 Q HN 0.807 nan 8.270 nan 0.000 0.511 138 Q N -0.184 119.556 119.800 -0.100 0.000 2.260 138 Q HA 0.153 4.492 4.340 -0.002 0.000 0.242 138 Q C -0.972 174.991 176.000 -0.062 0.000 0.932 138 Q CA -0.555 55.208 55.803 -0.066 0.000 0.891 138 Q CB 0.745 29.512 28.738 0.048 0.000 1.222 138 Q HN 0.078 nan 8.270 nan 0.000 0.453 139 Y N 2.395 122.775 120.300 0.133 0.000 2.526 139 Y HA -0.049 4.499 4.550 -0.002 0.000 0.330 139 Y C 1.201 177.106 175.900 0.008 0.000 1.156 139 Y CA 0.272 58.394 58.100 0.036 0.000 1.419 139 Y CB 0.249 38.677 38.460 -0.053 0.000 1.250 139 Y HN 0.690 nan 8.280 nan 0.000 0.540 140 I N 2.158 122.805 120.570 0.128 0.000 2.423 140 I HA -0.229 3.940 4.170 -0.002 0.000 0.254 140 I C 2.165 178.300 176.117 0.031 0.000 1.151 140 I CA 1.592 62.920 61.300 0.047 0.000 1.421 140 I CB -0.233 37.763 38.000 -0.008 0.000 1.079 140 I HN 0.945 nan 8.210 nan 0.000 0.431 141 G N -0.274 108.513 108.800 -0.023 0.000 2.462 141 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.220 141 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.220 141 G C 1.117 175.965 174.900 -0.087 0.000 1.121 141 G CA 0.533 45.563 45.100 -0.117 0.000 0.758 141 G HN 0.430 nan 8.290 nan 0.000 0.559 142 Y N -0.364 119.981 120.300 0.075 0.000 2.529 142 Y HA 0.346 4.895 4.550 -0.002 0.000 0.290 142 Y C 0.919 176.841 175.900 0.038 0.000 1.177 142 Y CA -0.917 57.218 58.100 0.060 0.000 1.305 142 Y CB -0.113 38.396 38.460 0.082 0.000 1.047 142 Y HN -0.029 nan 8.280 nan 0.000 0.522 143 L N -0.268 121.050 121.223 0.158 0.000 2.399 143 L HA 0.231 4.570 4.340 -0.002 0.000 0.266 143 L C 0.851 177.762 176.870 0.068 0.000 1.114 143 L CA -0.488 54.408 54.840 0.093 0.000 0.804 143 L CB 0.817 42.907 42.059 0.052 0.000 1.146 143 L HN 0.025 nan 8.230 nan 0.000 0.451 144 S N 0.175 115.907 115.700 0.053 0.000 2.600 144 S HA 0.114 4.582 4.470 -0.002 0.000 0.265 144 S C 1.172 175.792 174.600 0.033 0.000 1.325 144 S CA -0.058 58.169 58.200 0.044 0.000 1.002 144 S CB 0.613 63.837 63.200 0.039 0.000 0.921 144 S HN 0.668 nan 8.310 nan 0.000 0.554 145 T N 2.061 116.637 114.554 0.036 0.000 2.665 145 T HA -0.060 4.288 4.350 -0.002 0.000 0.268 145 T C 2.030 176.745 174.700 0.026 0.000 1.035 145 T CA 1.894 64.014 62.100 0.033 0.000 1.151 145 T CB -1.232 67.666 68.868 0.049 0.000 0.862 145 T HN 0.877 nan 8.240 nan 0.000 0.438 146 G N 0.994 109.811 108.800 0.028 0.000 2.418 146 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.217 146 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.217 146 G C 1.471 176.378 174.900 0.012 0.000 1.158 146 G CA 0.754 45.867 45.100 0.021 0.000 0.771 146 G HN 0.519 nan 8.290 nan 0.000 0.545 147 E N 0.364 120.571 120.200 0.012 0.000 2.051 147 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 147 E C 2.549 179.142 176.600 -0.012 0.000 0.991 147 E CA 0.959 57.361 56.400 0.004 0.000 0.799 147 E CB -0.090 29.617 29.700 0.013 0.000 0.748 147 E HN 0.355 nan 8.360 nan 0.000 0.449 148 K N 0.542 120.935 120.400 -0.012 0.000 2.044 148 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 148 K C 2.305 178.876 176.600 -0.048 0.000 1.049 148 K CA 1.326 57.590 56.287 -0.037 0.000 0.927 148 K CB -0.048 32.435 32.500 -0.027 0.000 0.713 148 K HN 0.067 nan 8.250 nan 0.000 0.443 149 Q N 0.433 120.218 119.800 -0.025 0.000 2.096 149 Q HA -0.149 4.189 4.340 -0.002 0.000 0.204 149 Q C 2.103 178.089 176.000 -0.022 0.000 0.982 149 Q CA 1.430 57.219 55.803 -0.023 0.000 0.850 149 Q CB -0.179 28.559 28.738 0.000 0.000 0.901 149 Q HN 0.334 nan 8.270 nan 0.000 0.422 150 R N 0.016 120.507 120.500 -0.015 0.000 2.096 150 R HA -0.033 4.305 4.340 -0.002 0.000 0.235 150 R C 1.279 177.557 176.300 -0.036 0.000 1.127 150 R CA 0.377 56.470 56.100 -0.011 0.000 0.968 150 R CB -0.184 30.114 30.300 -0.002 0.000 0.861 150 R HN 0.038 nan 8.270 nan 0.000 0.440 154 A N 1.527 124.324 122.820 -0.037 0.000 1.883 154 A HA -0.220 4.098 4.320 -0.002 0.000 0.217 154 A C 2.192 179.730 177.584 -0.077 0.000 1.186 154 A CA 2.380 54.387 52.037 -0.050 0.000 0.624 154 A CB -0.648 18.313 19.000 -0.065 0.000 0.822 154 A HN 0.412 nan 8.150 nan 0.000 0.444 155 R N -0.422 120.018 120.500 -0.100 0.000 2.091 155 R HA -0.127 4.211 4.340 -0.002 0.000 0.238 155 R C 2.287 178.548 176.300 -0.065 0.000 1.136 155 R CA 1.497 57.532 56.100 -0.109 0.000 0.959 155 R CB -0.429 29.786 30.300 -0.141 0.000 0.856 155 R HN 0.447 nan 8.270 nan 0.000 0.437 156 A N 1.111 123.910 122.820 -0.035 0.000 1.972 156 A HA -0.015 4.304 4.320 -0.002 0.000 0.219 156 A C 1.286 178.852 177.584 -0.030 0.000 1.169 156 A CA 0.829 52.865 52.037 -0.003 0.000 0.635 156 A CB -0.275 18.744 19.000 0.031 0.000 0.810 156 A HN 0.243 nan 8.150 nan 0.000 0.446 160 Q N 0.641 120.353 119.800 -0.147 0.000 2.457 160 Q HA -0.119 4.220 4.340 -0.002 0.000 0.333 160 Q C -2.071 173.829 176.000 -0.167 0.000 1.448 160 Q CA 0.456 56.155 55.803 -0.174 0.000 0.891 160 Q CB -0.996 27.657 28.738 -0.142 0.000 1.142 160 Q HN 0.545 nan 8.270 nan 0.000 0.375 161 P HA -0.104 nan 4.420 nan 0.000 0.271 161 P C -0.020 177.215 177.300 -0.108 0.000 1.233 161 P CA 0.237 63.249 63.100 -0.147 0.000 0.789 161 P CB 0.686 32.328 31.700 -0.098 0.000 0.951 162 Q N -0.496 119.257 119.800 -0.079 0.000 2.376 162 Q HA 0.118 4.456 4.340 -0.002 0.000 0.206 162 Q C 0.473 176.518 176.000 0.074 0.000 0.921 162 Q CA 0.524 56.334 55.803 0.011 0.000 0.911 162 Q CB 0.305 29.095 28.738 0.086 0.000 1.032 162 Q HN 0.418 nan 8.270 nan 0.000 0.510 163 V N -1.348 118.622 119.914 0.093 0.000 2.709 163 V HA 0.552 4.670 4.120 -0.002 0.000 0.308 163 V C -1.166 174.995 176.094 0.111 0.000 1.062 163 V CA -1.348 61.029 62.300 0.127 0.000 0.901 163 V CB 1.904 33.836 31.823 0.183 0.000 1.003 163 V HN -0.029 nan 8.190 nan 0.000 0.425 164 L N 5.471 126.774 121.223 0.133 0.000 2.280 164 L HA 0.702 5.040 4.340 -0.002 0.000 0.287 164 L C -0.616 176.389 176.870 0.225 0.000 1.023 164 L CA -0.201 54.734 54.840 0.159 0.000 0.819 164 L CB 0.895 43.041 42.059 0.145 0.000 1.212 164 L HN 0.709 nan 8.230 nan 0.000 0.420 165 I N 6.464 127.191 120.570 0.262 0.000 2.362 165 I HA 0.330 4.499 4.170 -0.002 0.000 0.289 165 I C -0.994 175.321 176.117 0.331 0.000 0.994 165 I CA -0.585 60.909 61.300 0.324 0.000 1.158 165 I CB 1.492 39.695 38.000 0.339 0.000 1.315 165 I HN 0.468 nan 8.210 nan 0.000 0.451 166 L N 5.842 127.187 121.223 0.204 0.000 2.316 166 L HA 0.345 4.684 4.340 -0.002 0.000 0.280 166 L C -0.367 176.456 176.870 -0.079 0.000 1.006 166 L CA -0.359 54.491 54.840 0.017 0.000 0.836 166 L CB 1.218 43.244 42.059 -0.054 0.000 1.221 166 L HN 0.439 nan 8.230 nan 0.000 0.418 167 D N 4.581 124.939 120.400 -0.070 0.000 2.441 167 D HA 0.117 4.755 4.640 -0.002 0.000 0.221 167 D C 0.001 176.213 176.300 -0.146 0.000 1.156 167 D CA -0.087 53.885 54.000 -0.046 0.000 0.896 167 D CB 0.333 41.155 40.800 0.037 0.000 1.028 167 D HN 0.534 nan 8.370 nan 0.000 0.509 168 E N 2.800 122.859 120.200 -0.235 0.000 2.197 168 E HA -0.180 4.168 4.350 -0.002 0.000 0.184 168 E C -1.649 174.838 176.600 -0.188 0.000 1.439 168 E CA 0.082 56.332 56.400 -0.249 0.000 0.688 168 E CB -0.418 29.171 29.700 -0.185 0.000 1.090 168 E HN 0.547 nan 8.360 nan 0.000 0.341 169 P HA -0.086 nan 4.420 nan 0.000 0.229 169 P C 0.860 178.151 177.300 -0.014 0.000 1.160 169 P CA 1.239 64.269 63.100 -0.117 0.000 0.777 169 P CB 0.340 31.965 31.700 -0.126 0.000 0.814 170 A N -0.230 122.601 122.820 0.018 0.000 2.275 170 A HA 0.473 4.792 4.320 -0.002 0.000 0.212 170 A C 1.235 178.869 177.584 0.083 0.000 1.201 170 A CA 0.002 52.091 52.037 0.086 0.000 0.843 170 A CB -0.842 18.255 19.000 0.162 0.000 0.873 170 A HN 0.216 nan 8.150 nan 0.000 0.492 171 A N -0.436 122.415 122.820 0.052 0.000 2.566 171 A HA 0.411 4.729 4.320 -0.002 0.000 0.245 171 A C 1.695 179.326 177.584 0.077 0.000 1.056 171 A CA 0.765 52.841 52.037 0.065 0.000 0.757 171 A CB -0.789 18.221 19.000 0.018 0.000 0.979 171 A HN 1.969 nan 8.150 nan 0.000 0.508 172 G N 1.366 110.219 108.800 0.089 0.000 2.184 172 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.264 172 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.264 172 G C 0.165 175.109 174.900 0.074 0.000 0.975 172 G CA 0.457 45.604 45.100 0.078 0.000 0.642 172 G HN 0.862 nan 8.290 nan 0.000 0.536 173 L N 1.802 123.070 121.223 0.075 0.000 2.371 173 L HA 0.473 4.812 4.340 -0.002 0.000 0.272 173 L C 0.945 177.857 176.870 0.070 0.000 1.124 173 L CA -0.600 54.279 54.840 0.064 0.000 0.816 173 L CB 0.548 42.639 42.059 0.055 0.000 1.129 173 L HN 0.412 nan 8.230 nan 0.000 0.448 174 D N 0.796 121.238 120.400 0.070 0.000 2.380 174 D HA -0.071 4.567 4.640 -0.002 0.000 0.254 174 D C 0.847 177.220 176.300 0.121 0.000 1.288 174 D CA -0.249 53.810 54.000 0.098 0.000 1.008 174 D CB 0.417 41.275 40.800 0.097 0.000 1.099 174 D HN 0.431 nan 8.370 nan 0.000 0.537 175 F N -0.189 119.773 119.950 0.019 0.000 2.102 175 F HA -0.103 4.422 4.527 -0.003 0.000 0.298 175 F C 1.875 177.691 175.800 0.027 0.000 1.105 175 F CA 1.311 59.324 58.000 0.020 0.000 1.239 175 F CB -0.070 38.940 39.000 0.016 0.000 0.991 175 F HN 0.167 nan 8.300 nan 0.000 0.474 176 I N 0.937 121.492 120.570 -0.026 0.000 2.202 176 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 176 I C 2.779 178.813 176.117 -0.138 0.000 1.091 176 I CA 1.450 62.665 61.300 -0.142 0.000 1.368 176 I CB -2.122 35.898 38.000 0.035 0.000 1.058 176 I HN 0.279 nan 8.210 nan 0.000 0.410 177 A N 0.719 123.508 122.820 -0.051 0.000 1.902 177 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 177 A C 2.552 180.109 177.584 -0.045 0.000 1.181 177 A CA 1.728 53.748 52.037 -0.029 0.000 0.623 177 A CB -0.690 18.317 19.000 0.011 0.000 0.818 177 A HN 0.341 nan 8.150 nan 0.000 0.443 178 R N -0.447 120.018 120.500 -0.059 0.000 2.080 178 R HA -0.171 4.168 4.340 -0.002 0.000 0.236 178 R C 1.941 178.174 176.300 -0.111 0.000 1.137 178 R CA 1.771 57.841 56.100 -0.050 0.000 0.943 178 R CB -0.255 30.029 30.300 -0.026 0.000 0.846 178 R HN 0.467 nan 8.270 nan 0.000 0.431 179 E N 0.283 120.320 120.200 -0.272 0.000 2.110 179 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 179 E C 2.061 178.576 176.600 -0.142 0.000 0.988 179 E CA 1.238 57.473 56.400 -0.275 0.000 0.804 179 E CB -0.197 29.188 29.700 -0.525 0.000 0.745 179 E HN 0.298 nan 8.360 nan 0.000 0.458 180 S N 1.266 116.897 115.700 -0.115 0.000 2.356 180 S HA -0.155 4.314 4.470 -0.002 0.000 0.223 180 S C 1.989 176.581 174.600 -0.014 0.000 1.032 180 S CA 1.017 59.186 58.200 -0.052 0.000 1.005 180 S CB -0.308 62.870 63.200 -0.038 0.000 0.867 180 S HN 0.187 nan 8.310 nan 0.000 0.449 181 L N 1.865 123.088 121.223 -0.001 0.000 2.012 181 L HA -0.039 4.300 4.340 -0.002 0.000 0.210 181 L C 1.975 178.885 176.870 0.065 0.000 1.073 181 L CA 1.683 56.549 54.840 0.043 0.000 0.748 181 L CB -0.567 41.530 42.059 0.063 0.000 0.891 181 L HN 0.271 nan 8.230 nan 0.000 0.431 182 L N -1.087 120.158 121.223 0.038 0.000 2.083 182 L HA -0.175 4.163 4.340 -0.002 0.000 0.209 182 L C 2.736 179.634 176.870 0.045 0.000 1.083 182 L CA 1.402 56.263 54.840 0.034 0.000 0.752 182 L CB -0.830 41.214 42.059 -0.024 0.000 0.899 182 L HN 0.402 nan 8.230 nan 0.000 0.433 183 S N 0.116 115.825 115.700 0.016 0.000 2.382 183 S HA -0.142 4.327 4.470 -0.002 0.000 0.228 183 S C 2.031 176.654 174.600 0.039 0.000 1.027 183 S CA 0.860 59.071 58.200 0.017 0.000 0.991 183 S CB -0.065 63.130 63.200 -0.009 0.000 0.823 183 S HN 0.202 nan 8.310 nan 0.000 0.469 184 I N 1.917 122.515 120.570 0.047 0.000 2.179 184 I HA -0.136 4.033 4.170 -0.002 0.000 0.242 184 I C 2.280 178.456 176.117 0.099 0.000 1.088 184 I CA 1.227 62.565 61.300 0.063 0.000 1.357 184 I CB -1.517 36.519 38.000 0.060 0.000 1.051 184 I HN 0.368 nan 8.210 nan 0.000 0.409 185 L N 0.092 121.397 121.223 0.137 0.000 2.083 185 L HA -0.232 4.106 4.340 -0.002 0.000 0.209 185 L C 2.227 179.201 176.870 0.172 0.000 1.083 185 L CA 1.231 56.194 54.840 0.205 0.000 0.752 185 L CB -0.659 41.592 42.059 0.320 0.000 0.899 185 L HN 0.213 nan 8.230 nan 0.000 0.433 186 D N -0.356 120.124 120.400 0.132 0.000 2.097 186 D HA -0.148 4.491 4.640 -0.002 0.000 0.195 186 D C 2.417 178.745 176.300 0.046 0.000 0.989 186 D CA 1.328 55.376 54.000 0.079 0.000 0.827 186 D CB -0.051 40.784 40.800 0.058 0.000 0.966 186 D HN 0.102 nan 8.370 nan 0.000 0.456 187 S N 0.178 115.904 115.700 0.045 0.000 2.370 187 S HA -0.092 4.377 4.470 -0.002 0.000 0.226 187 S C 2.160 176.780 174.600 0.034 0.000 1.033 187 S CA 0.580 58.795 58.200 0.025 0.000 1.011 187 S CB -0.217 62.998 63.200 0.024 0.000 0.852 187 S HN 0.241 nan 8.310 nan 0.000 0.457 188 L N 0.707 121.982 121.223 0.087 0.000 2.141 188 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 188 L C 2.646 179.605 176.870 0.148 0.000 1.094 188 L CA 1.048 55.983 54.840 0.158 0.000 0.763 188 L CB -0.476 41.701 42.059 0.196 0.000 0.908 188 L HN 0.321 nan 8.230 nan 0.000 0.437 189 S N -0.359 115.388 115.700 0.078 0.000 2.383 189 S HA -0.181 4.288 4.470 -0.002 0.000 0.227 189 S C 1.604 176.205 174.600 0.002 0.000 1.026 189 S CA 1.449 59.664 58.200 0.025 0.000 0.981 189 S CB -0.129 63.043 63.200 -0.047 0.000 0.818 189 S HN 0.397 nan 8.310 nan 0.000 0.472 190 D N 0.653 121.043 120.400 -0.017 0.000 2.149 190 D HA 0.048 4.687 4.640 -0.002 0.000 0.201 190 D C 2.159 178.402 176.300 -0.094 0.000 0.972 190 D CA 0.811 54.784 54.000 -0.045 0.000 0.835 190 D CB -0.464 40.311 40.800 -0.042 0.000 0.966 190 D HN 0.339 nan 8.370 nan 0.000 0.476 191 S N -0.559 115.052 115.700 -0.147 0.000 2.387 191 S HA -0.086 4.383 4.470 -0.002 0.000 0.226 191 S C 0.162 174.410 174.600 -0.587 0.000 1.026 191 S CA 0.652 58.617 58.200 -0.391 0.000 0.972 191 S CB 0.065 62.980 63.200 -0.473 0.000 0.814 191 S HN 0.258 nan 8.310 nan 0.000 0.477 192 Y N 0.531 120.829 120.300 -0.003 0.000 2.584 192 Y HA 0.336 4.884 4.550 -0.002 0.000 0.358 192 Y C -2.133 173.761 175.900 -0.010 0.000 1.028 192 Y CA -2.522 55.575 58.100 -0.004 0.000 1.148 192 Y CB 0.801 39.261 38.460 0.001 0.000 1.126 192 Y HN 0.106 nan 8.280 nan 0.000 0.658 193 P HA -0.137 nan 4.420 nan 0.000 0.222 193 P C 1.370 178.700 177.300 0.051 0.000 1.147 193 P CA 1.544 64.671 63.100 0.044 0.000 0.790 193 P CB 0.133 31.843 31.700 0.018 0.000 0.780 194 T N -3.426 111.171 114.554 0.072 0.000 3.088 194 T HA 0.056 4.405 4.350 -0.002 0.000 0.259 194 T C 0.783 175.496 174.700 0.022 0.000 1.122 194 T CA -0.294 61.829 62.100 0.039 0.000 1.095 194 T CB -0.818 68.072 68.868 0.037 0.000 0.930 194 T HN -0.084 nan 8.240 nan 0.000 0.508 195 L N 2.710 123.968 121.223 0.058 0.000 2.410 195 L HA 0.625 4.964 4.340 -0.002 0.000 0.273 195 L C 0.369 177.261 176.870 0.037 0.000 1.144 195 L CA -0.593 54.270 54.840 0.039 0.000 0.863 195 L CB -0.238 41.849 42.059 0.047 0.000 1.140 195 L HN 0.328 nan 8.230 nan 0.000 0.463 199 Y N 7.155 127.656 120.300 0.336 0.000 2.369 199 Y HA 0.662 5.211 4.550 -0.002 0.000 0.337 199 Y C -0.723 175.243 175.900 0.109 0.000 0.961 199 Y CA -0.629 57.526 58.100 0.092 0.000 1.186 199 Y CB 1.240 39.482 38.460 -0.363 0.000 1.139 199 Y HN 0.268 nan 8.280 nan 0.000 0.494 200 V N 6.134 126.001 119.914 -0.079 0.000 2.407 200 V HA 0.540 4.659 4.120 -0.002 0.000 0.278 200 V C 0.046 176.066 176.094 -0.124 0.000 1.037 200 V CA -0.183 62.116 62.300 -0.002 0.000 0.900 200 V CB 1.184 33.022 31.823 0.025 0.000 0.983 200 V HN 0.863 nan 8.190 nan 0.000 0.459 201 T N 2.140 116.695 114.554 0.002 0.000 2.802 201 T HA 0.398 4.747 4.350 -0.002 0.000 0.311 201 T C -0.115 174.498 174.700 -0.144 0.000 1.405 201 T CA -0.449 61.620 62.100 -0.052 0.000 1.016 201 T CB 1.505 70.535 68.868 0.271 0.000 1.352 201 T HN 0.923 nan 8.240 nan 0.000 0.498 202 H N 1.446 120.386 119.070 -0.217 0.000 2.581 202 H HA 0.415 4.970 4.556 -0.002 0.000 0.275 202 H C -1.114 174.020 175.328 -0.323 0.000 1.126 202 H CA -0.470 55.276 56.048 -0.504 0.000 1.097 202 H CB 0.046 29.459 29.762 -0.583 0.000 1.626 202 H HN 0.192 nan 8.280 nan 0.000 0.565 203 F N 2.187 122.387 119.950 0.416 0.000 2.499 203 F HA 0.211 4.737 4.527 -0.002 0.000 0.333 203 F C 1.086 177.099 175.800 0.355 0.000 1.138 203 F CA -1.649 56.600 58.000 0.416 0.000 0.945 203 F CB 1.402 40.573 39.000 0.286 0.000 1.181 203 F HN 0.014 nan 8.300 nan 0.000 0.435 204 I N -0.796 120.069 120.570 0.492 0.000 2.567 204 I HA -0.109 4.059 4.170 -0.002 0.000 0.257 204 I C 1.508 177.774 176.117 0.247 0.000 1.184 204 I CA 1.454 62.881 61.300 0.211 0.000 1.451 204 I CB -0.685 37.332 38.000 0.029 0.000 1.089 204 I HN 0.439 nan 8.210 nan 0.000 0.441 205 E N 1.474 121.850 120.200 0.293 0.000 2.265 205 E HA -0.175 4.173 4.350 -0.002 0.000 0.196 205 E C 1.789 178.498 176.600 0.182 0.000 0.996 205 E CA 1.186 57.724 56.400 0.230 0.000 0.832 205 E CB -0.364 29.441 29.700 0.174 0.000 0.756 205 E HN 0.672 nan 8.360 nan 0.000 0.491 206 E N -0.092 120.222 120.200 0.188 0.000 2.502 206 E HA 0.048 4.396 4.350 -0.002 0.000 0.194 206 E C -0.128 176.379 176.600 -0.156 0.000 1.062 206 E CA -0.053 56.385 56.400 0.063 0.000 0.867 206 E CB 0.218 30.042 29.700 0.205 0.000 0.888 206 E HN 0.285 nan 8.360 nan 0.000 0.510 207 I N 2.579 123.132 120.570 -0.028 0.000 2.322 207 I HA 0.023 4.192 4.170 -0.002 0.000 0.292 207 I C 0.781 176.940 176.117 0.069 0.000 1.060 207 I CA -0.359 60.904 61.300 -0.061 0.000 1.309 207 I CB 0.737 38.755 38.000 0.030 0.000 1.415 207 I HN -0.053 nan 8.210 nan 0.000 0.492 208 T N 2.382 116.952 114.554 0.025 0.000 2.902 208 T HA 0.450 4.799 4.350 -0.002 0.000 0.280 208 T C 1.271 176.084 174.700 0.189 0.000 0.992 208 T CA -0.314 61.854 62.100 0.115 0.000 1.015 208 T CB 1.837 70.772 68.868 0.112 0.000 1.044 208 T HN 0.576 nan 8.240 nan 0.000 0.520 209 A N 1.242 124.133 122.820 0.118 0.000 2.024 209 A HA -0.121 4.197 4.320 -0.002 0.000 0.220 209 A C 2.082 179.715 177.584 0.082 0.000 1.164 209 A CA 1.777 53.868 52.037 0.090 0.000 0.643 209 A CB -1.335 17.680 19.000 0.024 0.000 0.806 209 A HN 0.950 nan 8.150 nan 0.000 0.451 210 N N -1.735 117.015 118.700 0.084 0.000 2.459 210 N HA 0.042 4.781 4.740 -0.002 0.000 0.181 210 N C -0.593 174.831 175.510 -0.144 0.000 1.046 210 N CA 0.178 53.210 53.050 -0.030 0.000 0.904 210 N CB -0.059 38.385 38.487 -0.073 0.000 0.964 210 N HN 0.459 nan 8.380 nan 0.000 0.444 211 F N 0.449 120.398 119.950 -0.002 0.000 2.335 211 F HA 0.166 4.692 4.527 -0.002 0.000 0.365 211 F C 1.148 176.932 175.800 -0.028 0.000 1.122 211 F CA -0.650 57.346 58.000 -0.006 0.000 1.151 211 F CB 1.041 40.041 39.000 0.001 0.000 1.282 211 F HN -0.008 nan 8.300 nan 0.000 0.513 212 S N 1.234 116.932 115.700 -0.004 0.000 2.523 212 S HA 0.300 4.769 4.470 -0.002 0.000 0.217 212 S C 0.232 174.736 174.600 -0.160 0.000 0.996 212 S CA -0.378 57.788 58.200 -0.056 0.000 0.921 212 S CB 0.025 63.171 63.200 -0.089 0.000 0.829 212 S HN 0.438 nan 8.310 nan 0.000 0.495 213 K N 0.715 120.953 120.400 -0.269 0.000 2.318 213 K HA 0.725 5.043 4.320 -0.002 0.000 0.249 213 K C -1.535 174.937 176.600 -0.213 0.000 0.942 213 K CA -0.703 55.266 56.287 -0.531 0.000 0.808 213 K CB 2.481 34.136 32.500 -1.409 0.000 1.189 213 K HN 0.247 nan 8.250 nan 0.000 0.428 214 I N 2.237 122.772 120.570 -0.059 0.000 2.752 214 I HA 0.382 4.550 4.170 -0.002 0.000 0.295 214 I C -1.935 174.364 176.117 0.304 0.000 1.219 214 I CA -1.027 60.391 61.300 0.195 0.000 1.030 214 I CB 1.753 39.743 38.000 -0.017 0.000 1.259 214 I HN 0.599 nan 8.210 nan 0.000 0.423 215 L N 7.850 129.217 121.223 0.241 0.000 2.325 215 L HA 0.569 4.908 4.340 -0.002 0.000 0.281 215 L C -1.492 175.319 176.870 -0.098 0.000 1.004 215 L CA -0.655 54.151 54.840 -0.057 0.000 0.823 215 L CB 1.376 43.107 42.059 -0.545 0.000 1.236 215 L HN 0.570 nan 8.230 nan 0.000 0.415 216 L N 6.049 127.185 121.223 -0.145 0.000 2.261 216 L HA 0.357 4.696 4.340 -0.002 0.000 0.289 216 L C -0.634 176.248 176.870 0.020 0.000 1.059 216 L CA -0.439 54.288 54.840 -0.189 0.000 0.816 216 L CB 1.415 43.150 42.059 -0.540 0.000 1.191 216 L HN 0.506 nan 8.230 nan 0.000 0.431 217 L N 5.347 126.649 121.223 0.132 0.000 2.296 217 L HA 0.478 4.817 4.340 -0.002 0.000 0.286 217 L C -0.400 176.617 176.870 0.245 0.000 1.023 217 L CA -0.003 54.914 54.840 0.130 0.000 0.812 217 L CB 1.276 43.342 42.059 0.012 0.000 1.223 217 L HN 0.477 nan 8.230 nan 0.000 0.421 218 K N 3.920 124.397 120.400 0.129 0.000 2.565 218 K HA 0.303 4.621 4.320 -0.002 0.000 0.249 218 K C -1.125 175.454 176.600 -0.034 0.000 0.958 218 K CA -0.444 55.833 56.287 -0.017 0.000 0.806 218 K CB 1.031 33.416 32.500 -0.192 0.000 1.194 218 K HN 0.646 nan 8.250 nan 0.000 0.434 219 D N 3.500 123.874 120.400 -0.043 0.000 2.689 219 D HA -0.185 4.454 4.640 -0.002 0.000 0.237 219 D C 0.624 176.911 176.300 -0.020 0.000 1.148 219 D CA 1.922 55.901 54.000 -0.035 0.000 0.656 219 D CB -1.185 39.587 40.800 -0.045 0.000 1.050 219 D HN 1.122 nan 8.370 nan 0.000 0.426 220 G N -0.447 108.345 108.800 -0.013 0.000 2.148 220 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.254 220 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.254 220 G C 0.146 175.038 174.900 -0.014 0.000 0.981 220 G CA 0.727 45.821 45.100 -0.011 0.000 0.670 220 G HN 0.529 nan 8.290 nan 0.000 0.528 221 Q N -0.345 119.449 119.800 -0.011 0.000 2.375 221 Q HA 0.593 4.932 4.340 -0.002 0.000 0.271 221 Q C -0.384 175.609 176.000 -0.011 0.000 1.074 221 Q CA -0.473 55.322 55.803 -0.013 0.000 0.808 221 Q CB 2.046 30.780 28.738 -0.007 0.000 1.327 221 Q HN 0.196 nan 8.270 nan 0.000 0.441 222 S N 2.801 118.477 115.700 -0.040 0.000 2.405 222 S HA 0.141 4.610 4.470 -0.002 0.000 0.291 222 S C 1.075 175.667 174.600 -0.013 0.000 1.137 222 S CA -0.449 57.713 58.200 -0.063 0.000 1.061 222 S CB 0.064 63.185 63.200 -0.130 0.000 1.001 222 S HN 0.526 nan 8.310 nan 0.000 0.507 223 I N 3.741 124.335 120.570 0.040 0.000 2.277 223 I HA 0.093 4.261 4.170 -0.002 0.000 0.243 223 I C 1.192 177.321 176.117 0.020 0.000 1.094 223 I CA 1.261 62.604 61.300 0.072 0.000 1.393 223 I CB -0.924 37.210 38.000 0.222 0.000 1.078 223 I HN 0.638 nan 8.210 nan 0.000 0.417 224 Q N 0.205 119.991 119.800 -0.024 0.000 2.418 224 Q HA 0.504 4.843 4.340 -0.002 0.000 0.282 224 Q C -1.178 174.792 176.000 -0.050 0.000 1.044 224 Q CA -0.609 55.169 55.803 -0.042 0.000 0.813 224 Q CB 3.170 31.865 28.738 -0.072 0.000 1.428 224 Q HN 0.298 nan 8.270 nan 0.000 0.402 225 Q N -0.132 119.668 119.800 -0.001 0.000 2.377 225 Q HA 0.887 5.225 4.340 -0.002 0.000 0.279 225 Q C -0.629 175.431 176.000 0.101 0.000 1.049 225 Q CA -0.821 55.029 55.803 0.079 0.000 0.825 225 Q CB 2.616 31.428 28.738 0.122 0.000 1.401 225 Q HN 0.777 nan 8.270 nan 0.000 0.404 226 G N 0.436 109.296 108.800 0.099 0.000 2.373 226 G HA2 0.426 4.385 3.960 -0.002 0.000 0.250 226 G HA3 0.426 4.385 3.960 -0.002 0.000 0.250 226 G C -1.503 173.344 174.900 -0.089 0.000 1.304 226 G CA -0.440 44.667 45.100 0.011 0.000 0.948 226 G HN 1.020 nan 8.290 nan 0.000 0.474 227 A N -0.341 122.431 122.820 -0.079 0.000 2.477 227 A HA 0.566 4.885 4.320 -0.002 0.000 0.246 227 A C 1.691 179.227 177.584 -0.080 0.000 1.078 227 A CA 0.598 52.581 52.037 -0.090 0.000 0.770 227 A CB 0.820 19.789 19.000 -0.051 0.000 1.011 227 A HN 1.545 nan 8.150 nan 0.000 0.494 228 V N 2.650 122.514 119.914 -0.083 0.000 2.287 228 V HA -0.324 3.794 4.120 -0.002 0.000 0.248 228 V C 2.593 178.655 176.094 -0.052 0.000 1.053 228 V CA 2.641 64.875 62.300 -0.110 0.000 1.027 228 V CB -1.113 30.665 31.823 -0.076 0.000 0.646 228 V HN 1.118 nan 8.190 nan 0.000 0.447 229 E N 0.053 120.296 120.200 0.071 0.000 2.130 229 E HA -0.310 4.039 4.350 -0.002 0.000 0.196 229 E C 1.529 178.163 176.600 0.057 0.000 0.998 229 E CA 1.959 58.436 56.400 0.127 0.000 0.806 229 E CB -0.421 29.334 29.700 0.093 0.000 0.738 229 E HN 0.584 nan 8.360 nan 0.000 0.459 230 D N 0.320 120.722 120.400 0.004 0.000 2.213 230 D HA 0.055 4.694 4.640 -0.002 0.000 0.205 230 D C 2.031 178.307 176.300 -0.040 0.000 0.961 230 D CA 0.706 54.700 54.000 -0.011 0.000 0.853 230 D CB 0.105 40.896 40.800 -0.016 0.000 0.967 230 D HN 0.302 nan 8.370 nan 0.000 0.496 231 I N 0.201 120.720 120.570 -0.085 0.000 2.731 231 I HA -0.016 4.152 4.170 -0.002 0.000 0.260 231 I C 0.893 176.898 176.117 -0.186 0.000 1.138 231 I CA 0.229 61.447 61.300 -0.136 0.000 1.461 231 I CB 0.494 38.395 38.000 -0.165 0.000 1.128 231 I HN -0.214 nan 8.210 nan 0.000 0.438 232 L N 2.905 123.988 121.223 -0.233 0.000 2.384 232 L HA 0.156 4.495 4.340 -0.002 0.000 0.258 232 L C 0.060 176.884 176.870 -0.077 0.000 1.266 232 L CA -0.125 54.538 54.840 -0.296 0.000 1.162 232 L CB -1.100 40.532 42.059 -0.713 0.000 1.375 232 L HN 0.303 nan 8.230 nan 0.000 0.420 233 T N -3.764 110.762 114.554 -0.046 0.000 2.906 233 T HA 0.296 4.645 4.350 -0.002 0.000 0.295 233 T C 1.023 175.740 174.700 0.029 0.000 1.075 233 T CA -0.647 61.468 62.100 0.025 0.000 1.005 233 T CB 1.922 70.803 68.868 0.022 0.000 1.136 233 T HN 0.152 nan 8.240 nan 0.000 0.498 234 S N 0.699 116.434 115.700 0.057 0.000 2.365 234 S HA -0.171 4.297 4.470 -0.002 0.000 0.225 234 S C 1.812 176.448 174.600 0.060 0.000 1.039 234 S CA 1.870 60.111 58.200 0.068 0.000 1.033 234 S CB -0.500 62.739 63.200 0.064 0.000 0.887 234 S HN 0.842 nan 8.310 nan 0.000 0.447 235 E N 1.004 121.229 120.200 0.042 0.000 2.051 235 E HA -0.070 4.278 4.350 -0.002 0.000 0.192 235 E C 0.698 177.316 176.600 0.030 0.000 0.991 235 E CA 0.503 56.925 56.400 0.037 0.000 0.799 235 E CB -0.108 29.608 29.700 0.027 0.000 0.748 235 E HN 0.353 nan 8.360 nan 0.000 0.449 239 R N 0.605 121.160 120.500 0.091 0.000 2.081 239 R HA 0.003 4.342 4.340 -0.002 0.000 0.235 239 R C 1.972 178.318 176.300 0.076 0.000 1.131 239 R CA 1.698 57.841 56.100 0.072 0.000 0.960 239 R CB -0.417 29.915 30.300 0.053 0.000 0.856 239 R HN 0.407 nan 8.270 nan 0.000 0.436 240 F N 0.572 120.440 119.950 -0.138 0.000 2.095 240 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 240 F C 1.592 177.275 175.800 -0.194 0.000 1.104 240 F CA 1.526 59.375 58.000 -0.252 0.000 1.232 240 F CB -0.145 38.564 39.000 -0.485 0.000 0.987 240 F HN -0.130 nan 8.300 nan 0.000 0.475 241 F N -0.272 119.709 119.950 0.053 0.000 2.664 241 F HA 0.112 4.638 4.527 -0.003 0.000 0.296 241 F C 1.098 176.869 175.800 -0.049 0.000 1.125 241 F CA 0.291 58.262 58.000 -0.048 0.000 1.444 241 F CB -0.735 38.307 39.000 0.069 0.000 1.114 241 F HN -0.095 nan 8.300 nan 0.000 0.576 242 Q N 0.893 120.779 119.800 0.144 0.000 2.468 242 Q HA -0.236 4.102 4.340 -0.002 0.000 0.289 242 Q C -0.555 175.508 176.000 0.104 0.000 1.299 242 Q CA 0.850 56.707 55.803 0.090 0.000 0.838 242 Q CB -1.736 27.025 28.738 0.038 0.000 1.195 242 Q HN 0.460 nan 8.270 nan 0.000 0.456 243 K N -0.026 120.468 120.400 0.156 0.000 2.542 243 K HA 0.351 4.670 4.320 -0.002 0.000 0.259 243 K C -0.661 176.018 176.600 0.133 0.000 0.932 243 K CA -0.736 55.621 56.287 0.117 0.000 0.820 243 K CB 1.171 33.722 32.500 0.085 0.000 1.345 243 K HN 0.043 nan 8.250 nan 0.000 0.432 244 N N 1.587 120.338 118.700 0.085 0.000 2.399 244 N HA 0.145 4.883 4.740 -0.002 0.000 0.259 244 N C -0.591 174.971 175.510 0.087 0.000 1.160 244 N CA -0.330 52.769 53.050 0.082 0.000 0.946 244 N CB 0.712 39.231 38.487 0.053 0.000 1.156 244 N HN 0.247 nan 8.380 nan 0.000 0.489 245 V N -0.249 119.738 119.914 0.122 0.000 3.001 245 V HA 0.958 5.076 4.120 -0.002 0.000 0.314 245 V C -0.536 175.622 176.094 0.107 0.000 1.099 245 V CA -1.164 61.211 62.300 0.125 0.000 0.989 245 V CB 1.752 33.700 31.823 0.207 0.000 1.040 245 V HN 0.482 nan 8.190 nan 0.000 0.434 246 A N 2.694 125.569 122.820 0.091 0.000 2.343 246 A HA 0.877 5.195 4.320 -0.002 0.000 0.316 246 A C -0.790 176.851 177.584 0.095 0.000 1.104 246 A CA -0.649 51.435 52.037 0.078 0.000 0.768 246 A CB 1.607 20.636 19.000 0.049 0.000 1.213 246 A HN 1.320 nan 8.150 nan 0.000 0.456 247 V N 2.334 122.312 119.914 0.105 0.000 2.555 247 V HA 0.585 4.704 4.120 -0.002 0.000 0.302 247 V C -0.061 176.122 176.094 0.148 0.000 1.038 247 V CA -0.429 61.957 62.300 0.143 0.000 0.887 247 V CB 1.594 33.503 31.823 0.144 0.000 0.991 247 V HN 0.987 nan 8.190 nan 0.000 0.434 248 Q N 2.581 122.485 119.800 0.173 0.000 2.389 248 Q HA 0.525 4.864 4.340 -0.002 0.000 0.277 248 Q C -0.980 175.089 176.000 0.115 0.000 1.082 248 Q CA -0.875 55.007 55.803 0.132 0.000 0.810 248 Q CB 2.667 31.446 28.738 0.068 0.000 1.374 248 Q HN 0.708 nan 8.270 nan 0.000 0.422 249 R N 2.314 122.802 120.500 -0.020 0.000 2.229 249 R HA 0.388 4.727 4.340 -0.002 0.000 0.328 249 R C -1.831 174.459 176.300 -0.016 0.000 1.009 249 R CA -0.152 55.761 56.100 -0.313 0.000 0.864 249 R CB 0.737 30.727 30.300 -0.516 0.000 1.085 249 R HN 0.628 nan 8.270 nan 0.000 0.453 250 W N 5.564 126.734 121.300 -0.216 0.000 3.211 250 W HA 0.246 4.905 4.660 -0.002 0.000 0.335 250 W C -0.821 175.635 176.519 -0.106 0.000 1.113 250 W CA -0.632 56.643 57.345 -0.117 0.000 1.235 250 W CB 0.890 30.312 29.460 -0.064 0.000 1.365 250 W HN 0.878 nan 8.180 nan 0.000 0.476 251 N N 5.367 123.700 118.700 -0.611 0.000 2.727 251 N HA -0.317 4.421 4.740 -0.002 0.000 0.249 251 N C -0.048 175.294 175.510 -0.280 0.000 1.048 251 N CA 1.187 53.905 53.050 -0.552 0.000 0.714 251 N CB -0.846 37.149 38.487 -0.819 0.000 0.959 251 N HN 0.629 nan 8.380 nan 0.000 0.544 252 N N -2.177 116.385 118.700 -0.230 0.000 2.800 252 N HA -0.207 4.532 4.740 -0.002 0.000 0.250 252 N C -0.710 174.701 175.510 -0.165 0.000 1.078 252 N CA 1.235 54.177 53.050 -0.181 0.000 0.804 252 N CB -0.408 38.006 38.487 -0.121 0.000 1.135 252 N HN 0.492 nan 8.380 nan 0.000 0.565 253 R N -0.654 119.734 120.500 -0.187 0.000 2.836 253 R HA 0.545 4.883 4.340 -0.002 0.000 0.269 253 R C -0.492 175.702 176.300 -0.176 0.000 1.010 253 R CA -0.493 55.560 56.100 -0.078 0.000 0.930 253 R CB 0.665 30.999 30.300 0.056 0.000 1.218 253 R HN -0.072 nan 8.270 nan 0.000 0.473 254 F N 0.324 120.334 119.950 0.101 0.000 2.422 254 F HA 0.401 4.927 4.527 -0.002 0.000 0.333 254 F C 1.092 176.966 175.800 0.123 0.000 1.095 254 F CA -0.142 57.920 58.000 0.103 0.000 1.038 254 F CB 1.801 40.837 39.000 0.060 0.000 1.156 254 F HN 0.489 nan 8.300 nan 0.000 0.483 259 L N 0.000 121.235 121.223 0.020 0.000 2.949 259 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 259 L CA 0.000 54.850 54.840 0.017 0.000 0.813 259 L CB 0.000 42.074 42.059 0.026 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502