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 1b5f_1_C DATA FIRST_RESID 1 DATA SEQUENCE SAVVALTNDR DTSYFGEIGI GTPPQKFTVI FDTGSSVLWV PSSKcNSKAc DATA SEQUENCE RAHSMYESSD SSTYKENGTF GAIIYGTGSI TGFFSQDSVT IGDLVVKEQD DATA SEQUENCE FIEATDEADN VFLHRLFDGI LGLSFQXTXX XISVPVWYNM LNQGLVKERR DATA SEQUENCE FSFWLNRNVE EGGELVFGGL DPNHFRGDHT YVPVTYQYYW QFGIGDVLIG DATA SEQUENCE DKSGFcAPGc QAFADSGTSL LSGPTAIVTQ INHAIGAN 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 0.000 174.663 174.600 0.105 0.000 1.055 1 S CA 0.000 58.260 58.200 0.099 0.000 1.107 1 S CB 0.000 63.265 63.200 0.109 0.000 0.593 2 A N 1.216 124.123 122.820 0.146 0.000 2.513 2 A HA 0.708 5.030 4.320 0.002 0.000 0.296 2 A C -1.376 176.291 177.584 0.138 0.000 1.052 2 A CA -0.363 51.760 52.037 0.143 0.000 0.714 2 A CB 1.333 20.434 19.000 0.169 0.000 1.279 2 A HN 0.221 nan 8.150 nan 0.000 0.397 3 V N 2.114 122.077 119.914 0.081 0.000 2.459 3 V HA 0.600 4.721 4.120 0.002 0.000 0.295 3 V C -0.374 175.733 176.094 0.022 0.000 1.029 3 V CA -0.557 61.762 62.300 0.033 0.000 0.874 3 V CB 1.634 33.479 31.823 0.037 0.000 0.985 3 V HN 0.711 nan 8.190 nan 0.000 0.438 4 V N 3.980 123.859 119.914 -0.057 0.000 2.407 4 V HA 0.661 4.782 4.120 0.002 0.000 0.291 4 V C 0.460 176.520 176.094 -0.056 0.000 1.018 4 V CA -0.706 61.551 62.300 -0.071 0.000 0.842 4 V CB 1.670 33.348 31.823 -0.241 0.000 0.996 4 V HN 0.995 nan 8.190 nan 0.000 0.426 5 A N 6.565 129.402 122.820 0.028 0.000 2.450 5 A HA 0.715 5.036 4.320 0.002 0.000 0.255 5 A C -0.393 177.231 177.584 0.066 0.000 1.096 5 A CA -0.089 51.983 52.037 0.057 0.000 0.778 5 A CB 0.110 19.159 19.000 0.081 0.000 1.031 5 A HN 0.811 nan 8.150 nan 0.000 0.494 6 L N 1.996 123.246 121.223 0.046 0.000 2.325 6 L HA 0.448 4.789 4.340 0.002 0.000 0.278 6 L C 0.232 177.089 176.870 -0.022 0.000 1.023 6 L CA -0.577 54.294 54.840 0.052 0.000 0.811 6 L CB 2.011 44.115 42.059 0.076 0.000 1.249 6 L HN 0.636 nan 8.230 nan 0.000 0.431 7 T N 1.411 115.883 114.554 -0.138 0.000 2.845 7 T HA 0.171 4.522 4.350 0.002 0.000 0.288 7 T C -0.064 174.291 174.700 -0.574 0.000 0.980 7 T CA -0.381 61.528 62.100 -0.317 0.000 1.071 7 T CB 0.777 69.449 68.868 -0.325 0.000 0.941 7 T HN 0.391 nan 8.240 nan 0.000 0.487 8 N N 2.822 121.242 118.700 -0.467 0.000 2.439 8 N HA 0.102 4.843 4.740 0.002 0.000 0.249 8 N C -1.260 173.926 175.510 -0.540 0.000 1.003 8 N CA -0.572 52.054 53.050 -0.707 0.000 0.942 8 N CB 1.071 39.251 38.487 -0.512 0.000 1.115 8 N HN 0.466 nan 8.380 nan 0.000 0.505 9 D N 3.245 123.297 120.400 -0.581 0.000 2.441 9 D HA 0.238 4.880 4.640 0.002 0.000 0.221 9 D C 0.014 176.193 176.300 -0.202 0.000 1.156 9 D CA -0.035 53.825 54.000 -0.233 0.000 0.896 9 D CB -0.101 40.720 40.800 0.035 0.000 1.028 9 D HN 0.579 nan 8.370 nan 0.000 0.509 10 R N 2.976 123.380 120.500 -0.160 0.000 3.741 10 R HA -0.224 4.118 4.340 0.002 0.000 0.292 10 R C -0.157 176.066 176.300 -0.128 0.000 1.176 10 R CA 0.724 56.759 56.100 -0.107 0.000 0.794 10 R CB -1.264 29.006 30.300 -0.049 0.000 1.213 10 R HN 0.516 nan 8.270 nan 0.000 0.494 11 D N -2.845 117.421 120.400 -0.224 0.000 3.046 11 D HA -0.180 4.461 4.640 0.002 0.000 0.210 11 D C 1.012 177.248 176.300 -0.107 0.000 1.124 11 D CA 2.202 56.100 54.000 -0.170 0.000 0.986 11 D CB -1.096 39.669 40.800 -0.058 0.000 1.118 11 D HN 0.703 nan 8.370 nan 0.000 0.416 12 T N -4.104 110.369 114.554 -0.135 0.000 2.971 12 T HA 0.330 4.681 4.350 0.002 0.000 0.252 12 T C 0.728 175.426 174.700 -0.003 0.000 1.022 12 T CA 0.704 62.784 62.100 -0.033 0.000 0.980 12 T CB 0.641 69.505 68.868 -0.006 0.000 1.044 12 T HN 0.272 nan 8.240 nan 0.000 0.501 13 S N -0.139 115.503 115.700 -0.096 0.000 2.579 13 S HA 0.740 5.211 4.470 0.002 0.000 0.272 13 S C -2.088 172.340 174.600 -0.287 0.000 1.141 13 S CA -0.961 57.245 58.200 0.011 0.000 0.843 13 S CB 1.414 64.740 63.200 0.209 0.000 1.122 13 S HN 0.237 nan 8.310 nan 0.000 0.468 14 Y N 1.103 121.364 120.300 -0.065 0.000 2.406 14 Y HA 0.758 5.310 4.550 0.002 0.000 0.340 14 Y C -0.574 175.324 175.900 -0.004 0.000 0.975 14 Y CA -0.928 57.053 58.100 -0.197 0.000 1.056 14 Y CB 1.764 40.157 38.460 -0.112 0.000 1.210 14 Y HN 0.884 nan 8.280 nan 0.000 0.448 15 F N -0.579 119.513 119.950 0.237 0.000 2.711 15 F HA 1.018 5.548 4.527 0.004 0.000 0.313 15 F C -0.329 175.645 175.800 0.289 0.000 1.141 15 F CA -1.613 56.531 58.000 0.240 0.000 0.941 15 F CB 1.313 40.394 39.000 0.135 0.000 1.349 15 F HN 0.605 nan 8.300 nan 0.000 0.464 16 G N -0.373 108.828 108.800 0.668 0.000 2.788 16 G HA2 0.582 4.544 3.960 0.002 0.000 0.293 16 G HA3 0.582 4.544 3.960 0.002 0.000 0.293 16 G C -1.923 173.264 174.900 0.478 0.000 1.392 16 G CA -0.882 44.562 45.100 0.572 0.000 0.810 16 G HN 0.513 nan 8.290 nan 0.000 0.508 17 E N -0.115 120.307 120.200 0.370 0.000 2.231 17 E HA 0.579 4.931 4.350 0.002 0.000 0.277 17 E C 0.048 176.811 176.600 0.271 0.000 0.999 17 E CA -0.403 56.147 56.400 0.250 0.000 0.827 17 E CB 2.014 31.817 29.700 0.171 0.000 1.101 17 E HN 0.672 nan 8.360 nan 0.000 0.393 18 I N -2.611 118.071 120.570 0.185 0.000 3.042 18 I HA 0.842 5.013 4.170 0.002 0.000 0.310 18 I C -0.032 176.171 176.117 0.143 0.000 1.117 18 I CA -1.284 60.109 61.300 0.154 0.000 1.003 18 I CB 2.517 40.563 38.000 0.077 0.000 1.228 18 I HN 0.382 nan 8.210 nan 0.000 0.443 19 G N 3.267 112.130 108.800 0.106 0.000 2.452 19 G HA2 0.743 4.704 3.960 0.002 0.000 0.324 19 G HA3 0.743 4.704 3.960 0.002 0.000 0.324 19 G C -1.132 173.824 174.900 0.094 0.000 1.214 19 G CA -0.737 44.438 45.100 0.125 0.000 0.947 19 G HN 0.593 nan 8.290 nan 0.000 0.478 20 I N 1.671 122.349 120.570 0.180 0.000 2.436 20 I HA 0.689 4.861 4.170 0.002 0.000 0.289 20 I C 0.660 176.916 176.117 0.232 0.000 1.010 20 I CA -0.217 61.108 61.300 0.042 0.000 1.098 20 I CB 1.676 39.476 38.000 -0.333 0.000 1.266 20 I HN 1.005 nan 8.210 nan 0.000 0.434 21 G N 4.209 113.126 108.800 0.195 0.000 2.549 21 G HA2 -0.093 3.868 3.960 0.002 0.000 0.404 21 G HA3 -0.093 3.868 3.960 0.002 0.000 0.404 21 G C -0.716 174.282 174.900 0.164 0.000 1.292 21 G CA -0.904 44.352 45.100 0.261 0.000 0.935 21 G HN 0.547 nan 8.290 nan 0.000 0.512 22 T N 3.215 117.861 114.554 0.152 0.000 2.985 22 T HA 0.650 5.001 4.350 0.002 0.000 0.315 22 T C -2.467 172.282 174.700 0.083 0.000 1.001 22 T CA -0.491 61.671 62.100 0.102 0.000 1.016 22 T CB 2.529 71.454 68.868 0.094 0.000 0.993 22 T HN 0.659 nan 8.240 nan 0.000 0.454 23 P HA 0.348 nan 4.420 nan 0.000 0.274 23 P C -2.894 174.446 177.300 0.066 0.000 1.237 23 P CA -1.952 61.180 63.100 0.053 0.000 0.793 23 P CB -0.288 31.431 31.700 0.032 0.000 0.977 24 P HA 0.089 nan 4.420 nan 0.000 0.263 24 P C -0.437 176.897 177.300 0.058 0.000 1.195 24 P CA 0.631 63.776 63.100 0.075 0.000 0.762 24 P CB 0.074 31.807 31.700 0.055 0.000 0.799 25 Q N 2.650 122.516 119.800 0.110 0.000 2.257 25 Q HA 0.298 4.639 4.340 0.002 0.000 0.255 25 Q C -0.185 175.741 176.000 -0.123 0.000 0.920 25 Q CA -0.573 55.237 55.803 0.012 0.000 0.927 25 Q CB 1.391 30.202 28.738 0.123 0.000 1.229 25 Q HN 0.300 nan 8.270 nan 0.000 0.433 26 K N 2.131 122.329 120.400 -0.337 0.000 2.143 26 K HA 0.509 4.830 4.320 0.002 0.000 0.272 26 K C -1.006 175.154 176.600 -0.733 0.000 1.001 26 K CA -0.104 56.001 56.287 -0.304 0.000 0.915 26 K CB 0.824 33.228 32.500 -0.159 0.000 1.047 26 K HN 0.346 nan 8.250 nan 0.000 0.458 27 F N -0.261 119.666 119.950 -0.039 0.000 2.588 27 F HA 0.277 4.804 4.527 -0.001 0.000 0.310 27 F C 0.059 175.821 175.800 -0.063 0.000 1.082 27 F CA -0.935 57.019 58.000 -0.075 0.000 0.929 27 F CB 2.267 41.177 39.000 -0.149 0.000 1.254 27 F HN 0.248 nan 8.300 nan 0.000 0.455 28 T N 3.208 117.820 114.554 0.097 0.000 2.749 28 T HA 0.612 4.963 4.350 0.002 0.000 0.287 28 T C -0.649 174.023 174.700 -0.047 0.000 0.970 28 T CA -0.518 61.604 62.100 0.037 0.000 0.980 28 T CB 0.738 69.577 68.868 -0.048 0.000 0.924 28 T HN 0.532 nan 8.240 nan 0.000 0.456 29 V N 1.786 121.639 119.914 -0.101 0.000 2.962 29 V HA 0.680 4.802 4.120 0.002 0.000 0.313 29 V C -0.444 175.485 176.094 -0.276 0.000 1.099 29 V CA -1.354 60.758 62.300 -0.313 0.000 0.971 29 V CB 1.699 33.182 31.823 -0.565 0.000 1.028 29 V HN 0.787 nan 8.190 nan 0.000 0.430 30 I N 2.865 123.193 120.570 -0.403 0.000 2.396 30 I HA 0.298 4.469 4.170 0.002 0.000 0.289 30 I C -0.632 175.337 176.117 -0.247 0.000 1.056 30 I CA 0.081 61.240 61.300 -0.235 0.000 1.365 30 I CB 0.673 38.413 38.000 -0.433 0.000 1.407 30 I HN 0.543 nan 8.210 nan 0.000 0.509 31 F N 4.750 124.754 119.950 0.090 0.000 2.439 31 F HA 0.139 4.668 4.527 0.003 0.000 0.356 31 F C 0.477 176.362 175.800 0.142 0.000 1.161 31 F CA -0.255 57.838 58.000 0.155 0.000 1.151 31 F CB 0.058 39.208 39.000 0.250 0.000 1.222 31 F HN 0.381 nan 8.300 nan 0.000 0.558 32 D N 2.190 122.703 120.400 0.188 0.000 2.460 32 D HA 0.107 4.748 4.640 0.002 0.000 0.232 32 D C 1.048 177.462 176.300 0.190 0.000 1.079 32 D CA -0.362 53.719 54.000 0.134 0.000 0.864 32 D CB 1.031 41.899 40.800 0.114 0.000 1.048 32 D HN 0.521 nan 8.370 nan 0.000 0.523 33 T N -0.149 114.505 114.554 0.167 0.000 3.118 33 T HA 0.083 4.434 4.350 0.002 0.000 0.260 33 T C 1.561 176.503 174.700 0.404 0.000 1.139 33 T CA 0.375 62.634 62.100 0.265 0.000 1.085 33 T CB 0.149 69.086 68.868 0.115 0.000 0.934 33 T HN 0.300 nan 8.240 nan 0.000 0.518 34 G N 0.879 109.892 108.800 0.355 0.000 3.088 34 G HA2 0.415 4.376 3.960 0.002 0.000 0.217 34 G HA3 0.415 4.376 3.960 0.002 0.000 0.217 34 G C 0.304 175.466 174.900 0.436 0.000 1.159 34 G CA 0.111 45.485 45.100 0.458 0.000 0.760 34 G HN 0.768 nan 8.290 nan 0.000 0.550 35 S N -1.376 114.517 115.700 0.322 0.000 2.607 35 S HA 0.566 5.037 4.470 0.002 0.000 0.273 35 S C 0.231 174.923 174.600 0.154 0.000 1.148 35 S CA 0.260 58.610 58.200 0.250 0.000 0.833 35 S CB 1.664 65.072 63.200 0.347 0.000 1.130 35 S HN 0.393 nan 8.310 nan 0.000 0.470 36 S N -0.596 115.147 115.700 0.071 0.000 2.629 36 S HA 0.427 4.898 4.470 0.002 0.000 0.236 36 S C -0.018 174.612 174.600 0.051 0.000 1.010 36 S CA -0.254 57.958 58.200 0.022 0.000 0.981 36 S CB -0.175 62.967 63.200 -0.097 0.000 0.919 36 S HN 0.732 nan 8.310 nan 0.000 0.514 37 V N 2.004 121.983 119.914 0.108 0.000 2.769 37 V HA 0.636 4.758 4.120 0.002 0.000 0.312 37 V C -0.618 175.569 176.094 0.154 0.000 1.058 37 V CA -1.050 61.335 62.300 0.142 0.000 0.952 37 V CB 1.702 33.616 31.823 0.151 0.000 1.019 37 V HN 0.421 nan 8.190 nan 0.000 0.445 38 L N 5.452 126.748 121.223 0.122 0.000 2.280 38 L HA 0.651 4.993 4.340 0.002 0.000 0.287 38 L C -0.794 176.125 176.870 0.082 0.000 1.023 38 L CA -0.175 54.679 54.840 0.024 0.000 0.819 38 L CB 0.885 42.937 42.059 -0.011 0.000 1.212 38 L HN 0.827 nan 8.230 nan 0.000 0.420 39 W N 6.053 127.273 121.300 -0.134 0.000 3.033 39 W HA 0.800 5.459 4.660 -0.000 0.000 0.336 39 W C -1.626 174.729 176.519 -0.272 0.000 1.173 39 W CA -0.955 56.276 57.345 -0.190 0.000 1.185 39 W CB 0.821 30.162 29.460 -0.198 0.000 1.425 39 W HN 0.570 nan 8.180 nan 0.000 0.536 40 V N -1.851 117.997 119.914 -0.110 0.000 3.159 40 V HA 0.697 4.819 4.120 0.002 0.000 0.308 40 V C -2.946 173.180 176.094 0.053 0.000 1.190 40 V CA -3.088 59.032 62.300 -0.299 0.000 1.037 40 V CB 1.667 32.979 31.823 -0.852 0.000 1.060 40 V HN 0.327 nan 8.190 nan 0.000 0.437 41 P HA 0.292 nan 4.420 nan 0.000 0.271 41 P C -0.431 176.959 177.300 0.150 0.000 1.216 41 P CA 0.332 63.525 63.100 0.155 0.000 0.776 41 P CB 0.838 32.648 31.700 0.182 0.000 0.881 42 S N 1.002 116.765 115.700 0.106 0.000 2.586 42 S HA 0.181 4.653 4.470 0.002 0.000 0.274 42 S C 1.539 176.217 174.600 0.131 0.000 1.281 42 S CA -0.096 58.176 58.200 0.121 0.000 1.035 42 S CB 0.177 63.412 63.200 0.057 0.000 0.962 42 S HN 0.484 nan 8.310 nan 0.000 0.512 43 S N 3.888 119.661 115.700 0.122 0.000 2.400 43 S HA -0.091 4.380 4.470 0.002 0.000 0.232 43 S C 0.973 175.621 174.600 0.080 0.000 1.025 43 S CA 0.950 59.194 58.200 0.073 0.000 0.993 43 S CB -0.494 62.713 63.200 0.012 0.000 0.808 43 S HN 0.779 nan 8.310 nan 0.000 0.478 44 K N 0.584 121.057 120.400 0.121 0.000 2.706 44 K HA 0.269 4.590 4.320 0.002 0.000 0.217 44 K C 0.225 176.897 176.600 0.121 0.000 1.019 44 K CA -0.374 55.994 56.287 0.134 0.000 1.181 44 K CB -0.588 32.048 32.500 0.227 0.000 0.940 44 K HN 0.356 nan 8.250 nan 0.000 0.491 45 c N 1.387 120.043 118.600 0.094 0.000 2.396 45 c HA 0.122 4.693 4.570 0.002 0.000 0.359 45 c C 0.980 175.107 174.090 0.061 0.000 1.307 45 c CA -0.897 55.478 56.329 0.077 0.000 2.392 45 c CB 0.050 42.601 42.510 0.068 0.000 2.245 45 c HN 0.595 nan 8.230 nan 0.000 0.615 46 N N 2.358 121.079 118.700 0.034 0.000 2.705 46 N HA -0.142 4.599 4.740 0.002 0.000 0.278 46 N C -0.464 175.066 175.510 0.035 0.000 1.190 46 N CA 0.765 53.834 53.050 0.031 0.000 1.052 46 N CB -0.350 38.154 38.487 0.028 0.000 1.183 46 N HN 0.554 nan 8.380 nan 0.000 0.567 47 S N -0.002 115.720 115.700 0.038 0.000 2.652 47 S HA 0.227 4.699 4.470 0.002 0.000 0.252 47 S C 1.042 175.669 174.600 0.044 0.000 1.219 47 S CA -0.940 57.285 58.200 0.042 0.000 1.151 47 S CB 0.785 64.010 63.200 0.041 0.000 1.080 47 S HN 0.454 nan 8.310 nan 0.000 0.481 48 K N 3.947 124.367 120.400 0.034 0.000 2.211 48 K HA 0.128 4.449 4.320 0.002 0.000 0.203 48 K C 1.859 178.477 176.600 0.029 0.000 1.050 48 K CA 1.656 57.953 56.287 0.017 0.000 0.945 48 K CB -0.351 32.149 32.500 -0.001 0.000 0.732 48 K HN 0.465 nan 8.250 nan 0.000 0.451 49 A N 1.415 124.273 122.820 0.063 0.000 1.884 49 A HA -0.229 4.092 4.320 0.002 0.000 0.219 49 A C 2.448 180.168 177.584 0.227 0.000 1.197 49 A CA 1.889 54.014 52.037 0.147 0.000 0.637 49 A CB -1.380 17.720 19.000 0.166 0.000 0.827 49 A HN 0.602 nan 8.150 nan 0.000 0.450 50 c N -1.334 117.349 118.600 0.138 0.000 2.413 50 c HA -0.092 4.479 4.570 0.002 0.000 0.276 50 c C 2.787 176.952 174.090 0.125 0.000 1.236 50 c CA 1.174 57.586 56.329 0.138 0.000 1.735 50 c CB -1.304 41.260 42.510 0.090 0.000 2.031 50 c HN 0.557 nan 8.230 nan 0.000 0.474 51 R N 0.834 121.374 120.500 0.067 0.000 2.235 51 R HA 0.017 4.358 4.340 0.002 0.000 0.213 51 R C 2.041 178.326 176.300 -0.024 0.000 1.059 51 R CA 1.160 57.276 56.100 0.026 0.000 0.997 51 R CB -0.464 29.842 30.300 0.010 0.000 0.884 51 R HN 0.557 nan 8.270 nan 0.000 0.462 52 A N -0.385 122.398 122.820 -0.061 0.000 2.206 52 A HA -0.015 4.306 4.320 0.002 0.000 0.211 52 A C 0.008 177.335 177.584 -0.430 0.000 1.158 52 A CA 0.574 52.460 52.037 -0.252 0.000 0.761 52 A CB -0.139 18.649 19.000 -0.354 0.000 0.801 52 A HN 0.296 nan 8.150 nan 0.000 0.473 53 H N -1.979 117.073 119.070 -0.031 0.000 2.797 53 H HA 0.489 5.045 4.556 0.001 0.000 0.362 53 H C 0.022 175.349 175.328 -0.002 0.000 1.183 53 H CA -0.562 55.468 56.048 -0.030 0.000 1.197 53 H CB 1.346 31.095 29.762 -0.021 0.000 1.835 53 H HN 0.119 nan 8.280 nan 0.000 0.567 54 S N 1.420 117.199 115.700 0.131 0.000 2.549 54 S HA 0.117 4.588 4.470 0.002 0.000 0.286 54 S C -0.210 174.539 174.600 0.248 0.000 1.314 54 S CA 0.152 58.376 58.200 0.038 0.000 1.062 54 S CB -0.002 63.072 63.200 -0.210 0.000 0.865 54 S HN 0.305 nan 8.310 nan 0.000 0.498 55 M N 2.790 122.521 119.600 0.218 0.000 2.456 55 M HA 0.358 4.839 4.480 0.002 0.000 0.324 55 M C -0.930 175.618 176.300 0.415 0.000 1.124 55 M CA -0.673 54.813 55.300 0.311 0.000 0.959 55 M CB 1.576 34.269 32.600 0.155 0.000 1.692 55 M HN 0.697 nan 8.290 nan 0.000 0.444 56 Y N 1.795 122.283 120.300 0.314 0.000 2.316 56 Y HA 0.361 4.914 4.550 0.006 0.000 0.331 56 Y C -0.511 175.467 175.900 0.129 0.000 1.083 56 Y CA -0.369 57.904 58.100 0.288 0.000 1.206 56 Y CB 0.775 39.316 38.460 0.133 0.000 1.195 56 Y HN 0.560 nan 8.280 nan 0.000 0.497 57 E N 3.221 123.052 120.200 -0.615 0.000 2.183 57 E HA 0.214 4.565 4.350 0.002 0.000 0.250 57 E C 0.273 176.353 176.600 -0.867 0.000 0.901 57 E CA -0.121 55.957 56.400 -0.537 0.000 0.741 57 E CB 0.601 30.148 29.700 -0.254 0.000 1.182 57 E HN 0.658 nan 8.360 nan 0.000 0.425 58 S N 1.888 117.047 115.700 -0.902 0.000 2.419 58 S HA -0.130 4.341 4.470 0.002 0.000 0.233 58 S C 1.532 175.827 174.600 -0.508 0.000 1.016 58 S CA 1.110 58.763 58.200 -0.912 0.000 0.974 58 S CB -0.070 62.336 63.200 -1.323 0.000 0.786 58 S HN 0.287 nan 8.310 nan 0.000 0.492 59 S N 1.816 117.325 115.700 -0.319 0.000 2.555 59 S HA 0.034 4.505 4.470 0.002 0.000 0.230 59 S C 0.393 174.938 174.600 -0.092 0.000 0.978 59 S CA 0.792 58.910 58.200 -0.136 0.000 0.934 59 S CB -0.261 62.889 63.200 -0.084 0.000 0.766 59 S HN 0.579 nan 8.310 nan 0.000 0.533 60 D N 0.726 121.042 120.400 -0.139 0.000 2.368 60 D HA 0.170 4.811 4.640 0.002 0.000 0.218 60 D C 0.101 176.390 176.300 -0.018 0.000 1.112 60 D CA 0.159 54.117 54.000 -0.069 0.000 0.834 60 D CB 0.408 41.158 40.800 -0.083 0.000 0.953 60 D HN 0.149 nan 8.370 nan 0.000 0.505 61 S N -0.068 115.638 115.700 0.010 0.000 2.478 61 S HA 0.284 4.756 4.470 0.002 0.000 0.312 61 S C 1.137 175.834 174.600 0.161 0.000 1.094 61 S CA -0.565 57.703 58.200 0.112 0.000 1.081 61 S CB 1.330 64.661 63.200 0.219 0.000 1.007 61 S HN 0.021 nan 8.310 nan 0.000 0.475 62 S N 2.947 118.726 115.700 0.133 0.000 2.527 62 S HA -0.035 4.436 4.470 0.002 0.000 0.222 62 S C 1.201 175.886 174.600 0.141 0.000 0.985 62 S CA 0.996 59.270 58.200 0.123 0.000 0.921 62 S CB -0.535 62.715 63.200 0.083 0.000 0.772 62 S HN 0.837 nan 8.310 nan 0.000 0.529 63 T N -1.853 112.805 114.554 0.174 0.000 3.054 63 T HA 0.240 4.591 4.350 0.002 0.000 0.255 63 T C 0.234 175.055 174.700 0.203 0.000 1.035 63 T CA -0.565 61.627 62.100 0.154 0.000 0.941 63 T CB -0.652 68.295 68.868 0.132 0.000 1.026 63 T HN 0.441 nan 8.240 nan 0.000 0.533 64 Y N 3.124 123.520 120.300 0.159 0.000 2.610 64 Y HA 0.353 4.906 4.550 0.006 0.000 0.332 64 Y C 0.184 176.166 175.900 0.137 0.000 1.201 64 Y CA -0.725 57.495 58.100 0.200 0.000 1.465 64 Y CB 0.430 39.037 38.460 0.245 0.000 1.283 64 Y HN 0.054 nan 8.280 nan 0.000 0.563 65 K N 6.090 126.120 120.400 -0.616 0.000 2.507 65 K HA 0.226 4.547 4.320 0.002 0.000 0.252 65 K C -1.032 175.100 176.600 -0.780 0.000 0.943 65 K CA -0.766 55.146 56.287 -0.625 0.000 0.808 65 K CB 0.988 33.349 32.500 -0.231 0.000 1.142 65 K HN 0.838 nan 8.250 nan 0.000 0.426 66 E N 3.262 123.033 120.200 -0.716 0.000 2.404 66 E HA -0.018 4.333 4.350 0.002 0.000 0.261 66 E C -0.371 176.175 176.600 -0.090 0.000 1.074 66 E CA 0.041 56.274 56.400 -0.278 0.000 0.917 66 E CB 0.855 30.546 29.700 -0.015 0.000 0.965 66 E HN 0.686 nan 8.360 nan 0.000 0.433 67 N N 1.772 120.502 118.700 0.050 0.000 3.013 67 N HA 0.065 4.807 4.740 0.002 0.000 0.250 67 N C 1.042 176.625 175.510 0.122 0.000 0.997 67 N CA 1.068 54.157 53.050 0.065 0.000 1.052 67 N CB 0.220 38.750 38.487 0.071 0.000 1.663 67 N HN 0.820 nan 8.380 nan 0.000 0.641 68 G N 0.493 109.438 108.800 0.241 0.000 2.225 68 G HA2 -0.245 3.716 3.960 0.002 0.000 0.254 68 G HA3 -0.245 3.716 3.960 0.002 0.000 0.254 68 G C 0.106 175.144 174.900 0.231 0.000 0.988 68 G CA 0.902 46.119 45.100 0.194 0.000 0.625 68 G HN 0.521 nan 8.290 nan 0.000 0.527 69 T N 1.446 116.149 114.554 0.248 0.000 2.933 69 T HA 0.334 4.685 4.350 0.002 0.000 0.306 69 T C 0.218 175.164 174.700 0.409 0.000 1.045 69 T CA 0.355 62.616 62.100 0.268 0.000 1.143 69 T CB 0.679 69.646 68.868 0.166 0.000 1.003 69 T HN 0.535 nan 8.240 nan 0.000 0.540 70 F N 2.341 122.421 119.950 0.217 0.000 2.429 70 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 70 F C 0.622 176.567 175.800 0.240 0.000 1.109 70 F CA -0.165 57.951 58.000 0.194 0.000 1.232 70 F CB 0.374 39.440 39.000 0.110 0.000 1.157 70 F HN 0.547 nan 8.300 nan 0.000 0.564 71 G N 3.002 111.361 108.800 -0.735 0.000 2.620 71 G HA2 0.765 4.726 3.960 0.002 0.000 0.301 71 G HA3 0.765 4.726 3.960 0.002 0.000 0.301 71 G C -2.181 172.200 174.900 -0.865 0.000 1.347 71 G CA -0.432 44.346 45.100 -0.536 0.000 0.971 71 G HN 1.070 nan 8.290 nan 0.000 0.488 72 A N 0.660 123.225 122.820 -0.424 0.000 2.594 72 A HA 0.847 5.168 4.320 0.002 0.000 0.295 72 A C -1.488 175.974 177.584 -0.202 0.000 1.071 72 A CA -0.534 51.306 52.037 -0.329 0.000 0.685 72 A CB 1.358 20.278 19.000 -0.133 0.000 1.285 72 A HN 0.787 nan 8.150 nan 0.000 0.405 73 I N 1.095 121.527 120.570 -0.231 0.000 2.569 73 I HA 0.400 4.571 4.170 0.002 0.000 0.290 73 I C -1.433 174.566 176.117 -0.196 0.000 1.088 73 I CA -0.388 60.758 61.300 -0.257 0.000 1.047 73 I CB 2.217 39.950 38.000 -0.445 0.000 1.237 73 I HN 0.449 nan 8.210 nan 0.000 0.421 74 I N 6.898 127.378 120.570 -0.150 0.000 2.388 74 I HA 0.303 4.474 4.170 0.002 0.000 0.281 74 I C -0.089 176.015 176.117 -0.021 0.000 1.046 74 I CA -0.211 61.075 61.300 -0.024 0.000 1.187 74 I CB -0.055 37.961 38.000 0.025 0.000 1.351 74 I HN 0.302 nan 8.210 nan 0.000 0.472 75 Y N 2.951 123.332 120.300 0.136 0.000 2.183 75 Y HA 0.223 4.773 4.550 0.001 0.000 0.380 75 Y C 1.923 177.908 175.900 0.140 0.000 1.308 75 Y CA 0.741 58.945 58.100 0.174 0.000 1.813 75 Y CB 0.201 38.805 38.460 0.241 0.000 1.584 75 Y HN 0.590 nan 8.280 nan 0.000 0.665 76 G N -1.367 107.645 108.800 0.352 0.000 2.848 76 G HA2 0.092 4.053 3.960 0.002 0.000 0.208 76 G HA3 0.092 4.053 3.960 0.002 0.000 0.208 76 G C 0.485 175.473 174.900 0.147 0.000 1.152 76 G CA 1.181 46.409 45.100 0.213 0.000 0.789 76 G HN 0.665 nan 8.290 nan 0.000 0.531 77 T N -2.109 112.537 114.554 0.154 0.000 3.689 77 T HA 0.288 4.640 4.350 0.002 0.000 0.293 77 T C 1.125 175.878 174.700 0.088 0.000 0.955 77 T CA 0.302 62.452 62.100 0.083 0.000 1.130 77 T CB 0.376 69.258 68.868 0.024 0.000 1.138 77 T HN 0.332 nan 8.240 nan 0.000 0.477 78 G N 1.354 110.227 108.800 0.122 0.000 2.887 78 G HA2 0.665 4.627 3.960 0.002 0.000 0.277 78 G HA3 0.665 4.627 3.960 0.002 0.000 0.277 78 G C -0.931 174.188 174.900 0.364 0.000 1.346 78 G CA -0.106 45.084 45.100 0.149 0.000 1.058 78 G HN 0.841 nan 8.290 nan 0.000 0.535 79 S N -1.682 114.267 115.700 0.415 0.000 2.543 79 S HA 0.613 5.084 4.470 0.002 0.000 0.274 79 S C -1.748 172.900 174.600 0.081 0.000 1.149 79 S CA -0.621 57.740 58.200 0.269 0.000 0.866 79 S CB 1.805 65.073 63.200 0.113 0.000 1.111 79 S HN 0.554 nan 8.310 nan 0.000 0.457 80 I N 2.344 122.793 120.570 -0.203 0.000 2.603 80 I HA 0.772 4.944 4.170 0.002 0.000 0.300 80 I C 0.060 175.948 176.117 -0.382 0.000 1.017 80 I CA 0.205 61.187 61.300 -0.530 0.000 1.098 80 I CB 2.363 39.651 38.000 -1.187 0.000 1.279 80 I HN 1.055 nan 8.210 nan 0.000 0.437 81 T N 1.739 116.094 114.554 -0.332 0.000 2.903 81 T HA 0.980 5.332 4.350 0.002 0.000 0.299 81 T C -0.346 174.166 174.700 -0.313 0.000 1.093 81 T CA -0.458 61.446 62.100 -0.327 0.000 1.002 81 T CB 1.914 70.716 68.868 -0.111 0.000 1.127 81 T HN 0.980 nan 8.240 nan 0.000 0.488 82 G N 0.880 109.425 108.800 -0.425 0.000 2.393 82 G HA2 0.553 4.515 3.960 0.002 0.000 0.264 82 G HA3 0.553 4.515 3.960 0.002 0.000 0.264 82 G C -1.911 172.846 174.900 -0.240 0.000 1.221 82 G CA -0.588 44.365 45.100 -0.246 0.000 0.912 82 G HN 1.154 nan 8.290 nan 0.000 0.483 83 F N -1.236 118.563 119.950 -0.251 0.000 2.577 83 F HA 0.869 5.395 4.527 -0.001 0.000 0.318 83 F C -0.878 174.764 175.800 -0.265 0.000 1.065 83 F CA -2.112 55.781 58.000 -0.178 0.000 0.929 83 F CB 1.086 40.085 39.000 -0.001 0.000 1.237 83 F HN 0.342 nan 8.300 nan 0.000 0.468 84 F N 1.388 121.324 119.950 -0.022 0.000 2.471 84 F HA 0.523 5.051 4.527 0.003 0.000 0.353 84 F C 0.605 176.302 175.800 -0.172 0.000 1.113 84 F CA 0.628 58.520 58.000 -0.181 0.000 1.262 84 F CB 1.135 40.070 39.000 -0.108 0.000 1.146 84 F HN 0.597 nan 8.300 nan 0.000 0.578 85 S N 1.294 116.779 115.700 -0.359 0.000 2.661 85 S HA 0.471 4.942 4.470 0.002 0.000 0.285 85 S C -1.310 173.007 174.600 -0.473 0.000 1.138 85 S CA -0.948 57.051 58.200 -0.336 0.000 0.855 85 S CB 2.168 65.189 63.200 -0.298 0.000 1.136 85 S HN 0.598 nan 8.310 nan 0.000 0.484 86 Q N 0.870 120.580 119.800 -0.149 0.000 2.356 86 Q HA 0.597 4.938 4.340 0.002 0.000 0.270 86 Q C -1.956 174.177 176.000 0.223 0.000 1.058 86 Q CA -0.432 55.381 55.803 0.016 0.000 0.802 86 Q CB 1.539 30.265 28.738 -0.020 0.000 1.303 86 Q HN 0.676 nan 8.270 nan 0.000 0.444 87 D N 0.288 120.893 120.400 0.342 0.000 2.692 87 D HA 0.302 4.943 4.640 0.002 0.000 0.303 87 D C -1.270 175.143 176.300 0.188 0.000 1.278 87 D CA -0.334 53.861 54.000 0.326 0.000 0.852 87 D CB 2.254 43.336 40.800 0.470 0.000 1.375 87 D HN 0.453 nan 8.370 nan 0.000 0.453 88 S N 0.010 115.794 115.700 0.141 0.000 2.545 88 S HA 0.499 4.970 4.470 0.002 0.000 0.275 88 S C -0.218 174.399 174.600 0.028 0.000 1.299 88 S CA -0.542 57.703 58.200 0.074 0.000 1.048 88 S CB 1.129 64.368 63.200 0.066 0.000 0.938 88 S HN 0.234 nan 8.310 nan 0.000 0.496 89 V N 3.653 123.559 119.914 -0.013 0.000 2.417 89 V HA 0.385 4.507 4.120 0.002 0.000 0.291 89 V C 0.127 176.201 176.094 -0.034 0.000 1.024 89 V CA -0.607 61.656 62.300 -0.061 0.000 0.861 89 V CB 1.813 33.566 31.823 -0.117 0.000 0.985 89 V HN 0.875 nan 8.190 nan 0.000 0.436 90 T N 6.753 121.302 114.554 -0.009 0.000 2.767 90 T HA 0.688 5.040 4.350 0.002 0.000 0.284 90 T C -0.325 174.385 174.700 0.017 0.000 0.973 90 T CA -0.061 62.043 62.100 0.006 0.000 0.996 90 T CB 0.603 69.489 68.868 0.029 0.000 0.927 90 T HN 0.415 nan 8.240 nan 0.000 0.456 91 I N 2.894 123.462 120.570 -0.004 0.000 2.497 91 I HA 0.472 4.643 4.170 0.002 0.000 0.284 91 I C 1.010 177.141 176.117 0.024 0.000 1.060 91 I CA -0.473 60.838 61.300 0.017 0.000 1.071 91 I CB 1.402 39.354 38.000 -0.081 0.000 1.216 91 I HN 0.888 nan 8.210 nan 0.000 0.442 92 G N 5.674 114.514 108.800 0.066 0.000 2.622 92 G HA2 -0.314 3.648 3.960 0.002 0.000 0.307 92 G HA3 -0.314 3.648 3.960 0.002 0.000 0.307 92 G C 0.397 175.322 174.900 0.042 0.000 1.226 92 G CA 0.641 45.778 45.100 0.061 0.000 0.997 92 G HN 0.614 nan 8.290 nan 0.000 0.551 93 D N 1.033 121.456 120.400 0.037 0.000 2.349 93 D HA 0.197 4.839 4.640 0.002 0.000 0.224 93 D C 1.170 177.478 176.300 0.014 0.000 1.029 93 D CA 0.426 54.443 54.000 0.027 0.000 0.879 93 D CB 0.040 40.858 40.800 0.030 0.000 0.906 93 D HN 0.367 nan 8.370 nan 0.000 0.528 94 L N 0.636 121.858 121.223 -0.000 0.000 2.325 94 L HA 0.384 4.725 4.340 0.002 0.000 0.279 94 L C -0.199 176.654 176.870 -0.028 0.000 1.054 94 L CA -0.823 54.003 54.840 -0.024 0.000 0.804 94 L CB 2.239 44.261 42.059 -0.062 0.000 1.200 94 L HN -0.334 nan 8.230 nan 0.000 0.436 95 V N 3.794 123.695 119.914 -0.022 0.000 2.350 95 V HA 0.290 4.411 4.120 0.002 0.000 0.285 95 V C 0.012 176.091 176.094 -0.026 0.000 1.014 95 V CA -0.631 61.659 62.300 -0.015 0.000 0.831 95 V CB 1.793 33.617 31.823 0.003 0.000 1.000 95 V HN 0.411 nan 8.190 nan 0.000 0.433 96 V N 5.771 125.664 119.914 -0.034 0.000 2.383 96 V HA 0.373 4.494 4.120 0.002 0.000 0.275 96 V C 0.397 176.487 176.094 -0.006 0.000 1.036 96 V CA -0.717 61.562 62.300 -0.035 0.000 0.889 96 V CB 1.239 33.028 31.823 -0.056 0.000 0.985 96 V HN 0.772 nan 8.190 nan 0.000 0.459 97 K N 2.886 123.286 120.400 -0.001 0.000 2.087 97 K HA 0.425 4.747 4.320 0.002 0.000 0.255 97 K C 0.434 177.049 176.600 0.025 0.000 0.988 97 K CA -0.522 55.775 56.287 0.017 0.000 0.915 97 K CB 0.740 33.248 32.500 0.012 0.000 1.043 97 K HN 0.772 nan 8.250 nan 0.000 0.457 98 E N -0.094 120.131 120.200 0.040 0.000 2.539 98 E HA -0.282 4.069 4.350 0.002 0.000 0.253 98 E C -0.532 176.098 176.600 0.050 0.000 1.145 98 E CA 0.356 56.778 56.400 0.038 0.000 0.738 98 E CB -1.213 28.496 29.700 0.014 0.000 1.308 98 E HN 0.412 nan 8.360 nan 0.000 0.409 99 Q N 1.869 121.717 119.800 0.081 0.000 2.295 99 Q HA 0.131 4.472 4.340 0.002 0.000 0.259 99 Q C -0.681 175.438 176.000 0.198 0.000 0.976 99 Q CA -0.061 55.807 55.803 0.108 0.000 0.923 99 Q CB 0.811 29.598 28.738 0.082 0.000 1.185 99 Q HN 0.001 nan 8.270 nan 0.000 0.410 100 D N 4.080 124.572 120.400 0.154 0.000 2.302 100 D HA 0.394 5.035 4.640 0.002 0.000 0.248 100 D C -0.633 175.851 176.300 0.306 0.000 1.094 100 D CA 0.211 54.310 54.000 0.164 0.000 0.897 100 D CB 0.430 41.292 40.800 0.103 0.000 1.200 100 D HN 0.474 nan 8.370 nan 0.000 0.429 101 F N -1.100 118.908 119.950 0.097 0.000 2.686 101 F HA 0.551 5.077 4.527 -0.000 0.000 0.311 101 F C -1.109 174.521 175.800 -0.284 0.000 1.128 101 F CA -1.358 56.602 58.000 -0.066 0.000 0.946 101 F CB 0.646 39.524 39.000 -0.204 0.000 1.336 101 F HN 0.073 nan 8.300 nan 0.000 0.457 102 I N 2.089 122.436 120.570 -0.372 0.000 2.325 102 I HA 0.226 4.397 4.170 0.002 0.000 0.291 102 I C -0.480 175.441 176.117 -0.328 0.000 1.019 102 I CA -0.456 60.446 61.300 -0.664 0.000 1.302 102 I CB 1.302 38.875 38.000 -0.711 0.000 1.401 102 I HN 0.641 nan 8.210 nan 0.000 0.485 103 E N 6.609 126.465 120.200 -0.574 0.000 2.089 103 E HA 0.552 4.903 4.350 0.002 0.000 0.284 103 E C -0.529 175.821 176.600 -0.418 0.000 1.023 103 E CA -0.810 55.356 56.400 -0.389 0.000 0.819 103 E CB 1.150 30.607 29.700 -0.404 0.000 1.076 103 E HN 0.607 nan 8.360 nan 0.000 0.396 104 A N 3.148 125.855 122.820 -0.189 0.000 2.404 104 A HA 0.204 4.525 4.320 0.002 0.000 0.273 104 A C 1.026 178.550 177.584 -0.101 0.000 1.144 104 A CA -0.379 51.539 52.037 -0.199 0.000 0.806 104 A CB 0.133 18.995 19.000 -0.230 0.000 1.080 104 A HN 0.779 nan 8.150 nan 0.000 0.509 105 T N -1.076 113.437 114.554 -0.069 0.000 3.023 105 T HA 0.278 4.629 4.350 0.002 0.000 0.253 105 T C -0.008 174.701 174.700 0.016 0.000 1.038 105 T CA 0.600 62.719 62.100 0.032 0.000 0.962 105 T CB -0.294 68.656 68.868 0.138 0.000 1.018 105 T HN 0.719 nan 8.240 nan 0.000 0.521 106 D N 0.004 120.380 120.400 -0.040 0.000 2.857 106 D HA 0.453 5.095 4.640 0.002 0.000 0.227 106 D C -1.472 174.762 176.300 -0.110 0.000 1.192 106 D CA -0.554 53.427 54.000 -0.032 0.000 0.857 106 D CB 2.043 42.848 40.800 0.009 0.000 1.645 106 D HN 0.281 nan 8.370 nan 0.000 0.482 107 E N 1.099 121.262 120.200 -0.061 0.000 2.340 107 E HA 0.641 4.992 4.350 0.002 0.000 0.273 107 E C -1.062 175.622 176.600 0.141 0.000 0.891 107 E CA -1.517 54.844 56.400 -0.065 0.000 0.757 107 E CB 2.002 31.598 29.700 -0.174 0.000 1.231 107 E HN 0.494 nan 8.360 nan 0.000 0.439 108 A N 2.025 125.026 122.820 0.301 0.000 2.396 108 A HA 0.129 4.450 4.320 0.002 0.000 0.279 108 A C -0.034 177.676 177.584 0.210 0.000 1.165 108 A CA -0.192 51.972 52.037 0.211 0.000 0.824 108 A CB -0.230 18.859 19.000 0.148 0.000 1.100 108 A HN 0.684 nan 8.150 nan 0.000 0.516 109 D N 2.188 122.667 120.400 0.133 0.000 2.117 109 D HA -0.212 4.430 4.640 0.002 0.000 0.197 109 D C 1.492 177.846 176.300 0.090 0.000 0.987 109 D CA 1.739 55.803 54.000 0.106 0.000 0.829 109 D CB -0.129 40.711 40.800 0.067 0.000 0.961 109 D HN 0.707 nan 8.370 nan 0.000 0.460 110 N N 1.051 119.796 118.700 0.074 0.000 2.137 110 N HA -0.148 4.593 4.740 0.002 0.000 0.190 110 N C 1.741 177.252 175.510 0.001 0.000 1.017 110 N CA 1.315 54.404 53.050 0.064 0.000 0.859 110 N CB -0.358 38.146 38.487 0.028 0.000 1.002 110 N HN 0.268 nan 8.380 nan 0.000 0.428 111 V N -0.998 118.837 119.914 -0.131 0.000 2.795 111 V HA 0.082 4.203 4.120 0.002 0.000 0.243 111 V C 1.398 177.188 176.094 -0.506 0.000 1.069 111 V CA 0.912 62.965 62.300 -0.411 0.000 1.089 111 V CB -0.462 30.888 31.823 -0.788 0.000 0.756 111 V HN 0.028 nan 8.190 nan 0.000 0.471 112 F N -0.845 119.120 119.950 0.024 0.000 2.694 112 F HA 0.323 4.852 4.527 0.003 0.000 0.292 112 F C 1.682 177.435 175.800 -0.079 0.000 1.121 112 F CA -0.104 57.860 58.000 -0.059 0.000 1.352 112 F CB -0.082 38.910 39.000 -0.012 0.000 1.107 112 F HN 0.024 nan 8.300 nan 0.000 0.597 113 L N -0.013 121.266 121.223 0.094 0.000 2.056 113 L HA -0.125 4.216 4.340 0.002 0.000 0.207 113 L C 1.265 178.033 176.870 -0.170 0.000 1.078 113 L CA 2.213 57.026 54.840 -0.044 0.000 0.749 113 L CB -0.736 41.175 42.059 -0.247 0.000 0.901 113 L HN 0.142 nan 8.230 nan 0.000 0.433 114 H N 0.220 119.304 119.070 0.023 0.000 2.610 114 H HA 0.303 4.862 4.556 0.004 0.000 0.302 114 H C -0.458 174.853 175.328 -0.029 0.000 1.063 114 H CA -0.394 55.651 56.048 -0.006 0.000 1.159 114 H CB -0.127 29.627 29.762 -0.013 0.000 1.427 114 H HN 0.141 nan 8.280 nan 0.000 0.553 115 R N 0.378 120.870 120.500 -0.013 0.000 2.711 115 R HA 0.242 4.583 4.340 0.002 0.000 0.284 115 R C 0.385 176.584 176.300 -0.168 0.000 0.968 115 R CA -0.690 55.305 56.100 -0.175 0.000 0.924 115 R CB 1.419 31.368 30.300 -0.586 0.000 1.162 115 R HN 0.245 nan 8.270 nan 0.000 0.465 116 L N 1.300 122.427 121.223 -0.160 0.000 2.341 116 L HA 0.099 4.441 4.340 0.002 0.000 0.214 116 L C 0.663 177.293 176.870 -0.401 0.000 1.115 116 L CA 0.620 55.346 54.840 -0.191 0.000 0.820 116 L CB -0.194 41.794 42.059 -0.119 0.000 0.944 116 L HN 0.472 nan 8.230 nan 0.000 0.452 117 F N -1.773 117.870 119.950 -0.512 0.000 2.410 117 F HA 0.214 4.743 4.527 0.003 0.000 0.334 117 F C 1.137 176.700 175.800 -0.395 0.000 1.134 117 F CA -0.830 56.836 58.000 -0.556 0.000 1.227 117 F CB 0.202 38.904 39.000 -0.497 0.000 1.194 117 F HN -0.162 nan 8.300 nan 0.000 0.571 118 D N 0.936 121.235 120.400 -0.168 0.000 2.201 118 D HA 0.216 4.857 4.640 0.002 0.000 0.209 118 D C 0.955 177.012 176.300 -0.406 0.000 0.961 118 D CA 1.296 55.158 54.000 -0.230 0.000 0.861 118 D CB 0.217 41.067 40.800 0.083 0.000 0.997 118 D HN 0.768 nan 8.370 nan 0.000 0.486 119 G N -0.505 108.014 108.800 -0.469 0.000 2.815 119 G HA2 0.630 4.591 3.960 0.002 0.000 0.305 119 G HA3 0.630 4.591 3.960 0.002 0.000 0.305 119 G C -1.535 172.762 174.900 -1.006 0.000 1.277 119 G CA -0.629 43.710 45.100 -1.268 0.000 0.795 119 G HN 0.007 nan 8.290 nan 0.000 0.528 120 I N 0.238 120.012 120.570 -1.326 0.000 2.582 120 I HA 0.450 4.621 4.170 0.002 0.000 0.292 120 I C -1.171 174.646 176.117 -0.499 0.000 1.066 120 I CA -0.648 60.218 61.300 -0.724 0.000 1.053 120 I CB 2.571 40.345 38.000 -0.377 0.000 1.241 120 I HN 0.318 nan 8.210 nan 0.000 0.421 121 L N 5.108 126.105 121.223 -0.377 0.000 2.295 121 L HA 0.642 4.983 4.340 0.002 0.000 0.281 121 L C 0.323 177.178 176.870 -0.026 0.000 1.018 121 L CA -0.281 54.425 54.840 -0.224 0.000 0.841 121 L CB 1.013 42.879 42.059 -0.322 0.000 1.218 121 L HN 0.758 nan 8.230 nan 0.000 0.424 122 G N 4.573 113.407 108.800 0.056 0.000 2.406 122 G HA2 0.362 4.324 3.960 0.002 0.000 0.251 122 G HA3 0.362 4.324 3.960 0.002 0.000 0.251 122 G C 0.223 175.214 174.900 0.153 0.000 1.271 122 G CA -0.402 44.776 45.100 0.131 0.000 0.859 122 G HN 0.749 nan 8.290 nan 0.000 0.540 123 L N 2.061 123.398 121.223 0.190 0.000 2.906 123 L HA 0.173 4.515 4.340 0.002 0.000 0.255 123 L C 1.557 178.640 176.870 0.355 0.000 1.166 123 L CA -0.163 54.797 54.840 0.200 0.000 0.977 123 L CB 0.081 42.172 42.059 0.054 0.000 1.313 123 L HN 0.629 nan 8.230 nan 0.000 0.549 124 S N -0.776 115.070 115.700 0.243 0.000 2.652 124 S HA 0.431 4.902 4.470 0.002 0.000 0.267 124 S C -0.038 174.483 174.600 -0.132 0.000 1.201 124 S CA -0.558 57.688 58.200 0.076 0.000 0.996 124 S CB 0.465 63.706 63.200 0.069 0.000 1.054 124 S HN -0.040 nan 8.310 nan 0.000 0.561 125 F N 1.286 121.178 119.950 -0.097 0.000 2.450 125 F HA 0.329 4.857 4.527 0.002 0.000 0.339 125 F C 1.316 177.001 175.800 -0.192 0.000 1.146 125 F CA -0.334 57.630 58.000 -0.061 0.000 1.267 125 F CB 0.411 39.289 39.000 -0.203 0.000 1.178 125 F HN 0.717 nan 8.300 nan 0.000 0.585 133 S N 0.499 116.132 115.700 -0.111 0.000 2.595 133 S HA 0.833 5.304 4.470 0.002 0.000 0.281 133 S C -0.739 173.781 174.600 -0.133 0.000 1.117 133 S CA -0.537 57.578 58.200 -0.140 0.000 0.873 133 S CB 2.098 65.280 63.200 -0.029 0.000 1.108 133 S HN 0.132 nan 8.310 nan 0.000 0.477 134 V N 5.191 125.032 119.914 -0.121 0.000 2.446 134 V HA 0.266 4.387 4.120 0.002 0.000 0.276 134 V C -2.056 173.970 176.094 -0.112 0.000 1.030 134 V CA -1.146 61.061 62.300 -0.155 0.000 1.033 134 V CB 0.249 32.036 31.823 -0.058 0.000 0.993 134 V HN 0.688 nan 8.190 nan 0.000 0.477 135 P HA 0.138 nan 4.420 nan 0.000 0.272 135 P C 1.208 178.575 177.300 0.111 0.000 1.240 135 P CA -0.233 62.856 63.100 -0.017 0.000 0.791 135 P CB 0.686 32.379 31.700 -0.011 0.000 0.978 136 V N 0.994 120.985 119.914 0.128 0.000 2.278 136 V HA -0.262 3.860 4.120 0.002 0.000 0.251 136 V C 1.952 178.153 176.094 0.178 0.000 1.062 136 V CA 1.993 64.357 62.300 0.108 0.000 1.038 136 V CB -1.282 30.581 31.823 0.066 0.000 0.646 136 V HN 0.759 nan 8.190 nan 0.000 0.447 137 W N -0.301 121.076 121.300 0.129 0.000 2.358 137 W HA -0.239 4.422 4.660 0.001 0.000 0.303 137 W C 2.424 179.103 176.519 0.268 0.000 1.208 137 W CA 1.723 59.184 57.345 0.193 0.000 1.274 137 W CB -0.418 29.205 29.460 0.271 0.000 1.138 137 W HN 0.338 nan 8.180 nan 0.000 0.515 138 Y N 1.268 121.582 120.300 0.023 0.000 2.224 138 Y HA -0.213 4.339 4.550 0.003 0.000 0.289 138 Y C 2.523 178.328 175.900 -0.160 0.000 1.146 138 Y CA 1.619 59.659 58.100 -0.100 0.000 1.182 138 Y CB -1.426 37.062 38.460 0.046 0.000 0.983 138 Y HN -0.007 nan 8.280 nan 0.000 0.524 139 N N -0.330 118.416 118.700 0.078 0.000 2.223 139 N HA -0.160 4.582 4.740 0.002 0.000 0.185 139 N C 1.847 177.298 175.510 -0.098 0.000 1.016 139 N CA 1.176 54.222 53.050 -0.006 0.000 0.863 139 N CB -0.348 38.145 38.487 0.010 0.000 0.983 139 N HN 0.387 nan 8.380 nan 0.000 0.429 140 M N 0.237 119.732 119.600 -0.175 0.000 2.117 140 M HA -0.114 4.367 4.480 0.002 0.000 0.262 140 M C 1.898 178.007 176.300 -0.318 0.000 1.065 140 M CA 1.275 56.423 55.300 -0.253 0.000 1.114 140 M CB -0.173 32.233 32.600 -0.323 0.000 1.361 140 M HN 0.066 nan 8.290 nan 0.000 0.408 141 L N -0.503 120.434 121.223 -0.476 0.000 2.027 141 L HA -0.225 4.116 4.340 0.002 0.000 0.206 141 L C 2.399 179.147 176.870 -0.202 0.000 1.074 141 L CA 1.247 55.845 54.840 -0.402 0.000 0.745 141 L CB -1.096 40.670 42.059 -0.487 0.000 0.898 141 L HN 0.458 nan 8.230 nan 0.000 0.433 142 N N 0.641 119.252 118.700 -0.147 0.000 2.104 142 N HA -0.241 4.500 4.740 0.002 0.000 0.190 142 N C 1.541 177.011 175.510 -0.066 0.000 1.024 142 N CA 1.448 54.453 53.050 -0.076 0.000 0.853 142 N CB 0.041 38.508 38.487 -0.032 0.000 1.008 142 N HN 0.507 nan 8.380 nan 0.000 0.424 143 Q N -0.499 119.257 119.800 -0.074 0.000 2.373 143 Q HA 0.151 4.492 4.340 0.002 0.000 0.206 143 Q C 0.725 176.689 176.000 -0.060 0.000 0.942 143 Q CA 0.311 56.080 55.803 -0.057 0.000 0.953 143 Q CB 0.215 28.923 28.738 -0.050 0.000 1.022 143 Q HN 0.528 nan 8.270 nan 0.000 0.502 144 G N 1.084 109.838 108.800 -0.077 0.000 2.168 144 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 144 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 144 G C 0.556 175.422 174.900 -0.055 0.000 0.997 144 G CA 0.332 45.395 45.100 -0.062 0.000 0.708 144 G HN 0.429 nan 8.290 nan 0.000 0.520 145 L N -0.409 120.769 121.223 -0.075 0.000 2.554 145 L HA 0.251 4.593 4.340 0.002 0.000 0.226 145 L C 1.354 178.209 176.870 -0.024 0.000 1.137 145 L CA 0.631 55.442 54.840 -0.048 0.000 0.863 145 L CB -0.033 41.991 42.059 -0.059 0.000 0.985 145 L HN 0.369 nan 8.230 nan 0.000 0.451 146 V N -3.362 116.529 119.914 -0.038 0.000 2.581 146 V HA 0.310 4.431 4.120 0.002 0.000 0.303 146 V C 0.821 176.940 176.094 0.042 0.000 1.041 146 V CA -0.959 61.363 62.300 0.037 0.000 0.907 146 V CB 1.968 33.837 31.823 0.077 0.000 0.994 146 V HN 0.154 nan 8.190 nan 0.000 0.442 147 K N 2.141 122.584 120.400 0.072 0.000 2.167 147 K HA 0.155 4.476 4.320 0.002 0.000 0.203 147 K C 0.500 177.143 176.600 0.071 0.000 1.052 147 K CA 1.046 57.367 56.287 0.058 0.000 0.956 147 K CB 0.276 32.810 32.500 0.057 0.000 0.735 147 K HN 0.877 nan 8.250 nan 0.000 0.451 148 E N 0.397 120.665 120.200 0.115 0.000 2.238 148 E HA 0.258 4.609 4.350 0.002 0.000 0.267 148 E C -0.999 175.748 176.600 0.245 0.000 0.887 148 E CA -0.881 55.599 56.400 0.133 0.000 0.769 148 E CB 1.888 31.654 29.700 0.109 0.000 1.187 148 E HN 0.089 nan 8.360 nan 0.000 0.416 149 R N 2.571 123.214 120.500 0.238 0.000 4.609 149 R HA 0.217 4.558 4.340 0.002 0.000 0.235 149 R C -0.192 176.431 176.300 0.538 0.000 1.836 149 R CA 0.100 56.457 56.100 0.429 0.000 1.564 149 R CB -0.206 30.253 30.300 0.266 0.000 1.382 149 R HN 0.204 nan 8.270 nan 0.000 0.776 150 R N 0.892 121.671 120.500 0.465 0.000 2.668 150 R HA 0.404 4.745 4.340 0.002 0.000 0.272 150 R C -1.097 175.164 176.300 -0.066 0.000 1.019 150 R CA -0.886 55.227 56.100 0.022 0.000 0.894 150 R CB 1.739 31.999 30.300 -0.067 0.000 1.228 150 R HN 0.067 nan 8.270 nan 0.000 0.460 151 F N -0.888 118.771 119.950 -0.485 0.000 2.599 151 F HA 0.813 5.342 4.527 0.003 0.000 0.311 151 F C -0.604 174.899 175.800 -0.496 0.000 1.076 151 F CA -1.013 56.654 58.000 -0.555 0.000 0.937 151 F CB 2.103 40.593 39.000 -0.850 0.000 1.282 151 F HN 0.502 nan 8.300 nan 0.000 0.460 152 S N 0.857 116.363 115.700 -0.325 0.000 2.546 152 S HA 0.812 5.283 4.470 0.002 0.000 0.274 152 S C -1.750 172.680 174.600 -0.283 0.000 1.121 152 S CA -0.682 57.360 58.200 -0.263 0.000 0.887 152 S CB 1.667 64.741 63.200 -0.209 0.000 1.094 152 S HN 0.577 nan 8.310 nan 0.000 0.474 153 F N 1.394 121.251 119.950 -0.155 0.000 2.493 153 F HA 0.603 5.131 4.527 0.002 0.000 0.329 153 F C -0.793 175.004 175.800 -0.006 0.000 1.126 153 F CA -0.519 57.408 58.000 -0.123 0.000 0.937 153 F CB 1.603 40.490 39.000 -0.188 0.000 1.146 153 F HN 0.810 nan 8.300 nan 0.000 0.442 154 W N 6.941 128.226 121.300 -0.026 0.000 2.376 154 W HA 0.724 5.385 4.660 0.002 0.000 0.312 154 W C -1.986 174.438 176.519 -0.159 0.000 1.060 154 W CA -1.373 55.910 57.345 -0.103 0.000 1.221 154 W CB 0.911 30.219 29.460 -0.254 0.000 1.281 154 W HN 0.330 nan 8.180 nan 0.000 0.456 155 L N 7.100 127.918 121.223 -0.676 0.000 2.319 155 L HA 0.288 4.629 4.340 0.002 0.000 0.281 155 L C 0.201 176.494 176.870 -0.961 0.000 1.005 155 L CA -0.908 53.391 54.840 -0.902 0.000 0.828 155 L CB 0.945 42.454 42.059 -0.916 0.000 1.227 155 L HN 0.454 nan 8.230 nan 0.000 0.415 156 N N 2.593 120.648 118.700 -1.075 0.000 2.483 156 N HA 0.289 5.030 4.740 0.002 0.000 0.269 156 N C -0.093 175.295 175.510 -0.202 0.000 1.209 156 N CA -0.334 52.295 53.050 -0.701 0.000 0.969 156 N CB 0.967 38.974 38.487 -0.800 0.000 1.173 156 N HN 0.419 nan 8.380 nan 0.000 0.475 157 R N 0.693 121.140 120.500 -0.088 0.000 2.827 157 R HA 0.038 4.379 4.340 0.002 0.000 0.269 157 R C 0.016 176.290 176.300 -0.043 0.000 1.048 157 R CA -0.332 55.752 56.100 -0.026 0.000 1.173 157 R CB 0.029 30.332 30.300 0.004 0.000 1.070 157 R HN 0.531 nan 8.270 nan 0.000 0.498 158 N N 0.992 119.666 118.700 -0.044 0.000 2.415 158 N HA 0.101 4.843 4.740 0.002 0.000 0.250 158 N C -0.756 174.732 175.510 -0.038 0.000 1.127 158 N CA 0.033 53.042 53.050 -0.068 0.000 0.945 158 N CB 0.525 38.965 38.487 -0.079 0.000 1.196 158 N HN 0.369 nan 8.380 nan 0.000 0.499 159 V N 2.600 122.495 119.914 -0.032 0.000 5.812 159 V HA 0.465 4.586 4.120 0.002 0.000 0.082 159 V C -0.340 175.751 176.094 -0.006 0.000 0.847 159 V CA -0.451 61.845 62.300 -0.007 0.000 1.309 159 V CB -0.633 31.199 31.823 0.015 0.000 2.393 159 V HN 0.766 nan 8.190 nan 0.000 0.406 160 E N 0.142 120.369 120.200 0.045 0.000 8.699 160 E HA -0.136 4.215 4.350 0.002 0.000 0.471 160 E C -0.919 175.724 176.600 0.072 0.000 1.169 160 E CA 0.351 56.798 56.400 0.079 0.000 2.050 160 E CB -0.254 29.506 29.700 0.098 0.000 1.006 160 E HN 0.735 nan 8.360 nan 0.000 0.262 161 E N 0.072 120.351 120.200 0.131 0.000 2.437 161 E HA 0.132 4.483 4.350 0.002 0.000 0.263 161 E C 1.239 177.828 176.600 -0.018 0.000 1.030 161 E CA 0.526 56.994 56.400 0.113 0.000 0.934 161 E CB 0.337 30.189 29.700 0.253 0.000 0.943 161 E HN 0.595 nan 8.360 nan 0.000 0.444 162 G N 1.917 110.675 108.800 -0.071 0.000 2.551 162 G HA2 0.294 4.256 3.960 0.002 0.000 0.216 162 G HA3 0.294 4.256 3.960 0.002 0.000 0.216 162 G C 0.574 175.305 174.900 -0.282 0.000 1.137 162 G CA 0.537 45.548 45.100 -0.148 0.000 0.798 162 G HN 0.744 nan 8.290 nan 0.000 0.536 163 G N -1.336 107.271 108.800 -0.321 0.000 2.324 163 G HA2 0.425 4.387 3.960 0.002 0.000 0.293 163 G HA3 0.425 4.387 3.960 0.002 0.000 0.293 163 G C -1.977 172.902 174.900 -0.036 0.000 1.297 163 G CA -0.289 44.509 45.100 -0.503 0.000 0.853 163 G HN 0.327 nan 8.290 nan 0.000 0.535 164 E N -0.950 119.280 120.200 0.050 0.000 2.347 164 E HA 0.484 4.835 4.350 0.002 0.000 0.285 164 E C -1.974 174.565 176.600 -0.103 0.000 0.925 164 E CA -0.800 55.643 56.400 0.072 0.000 0.779 164 E CB 2.215 32.056 29.700 0.236 0.000 1.233 164 E HN 0.791 nan 8.360 nan 0.000 0.414 165 L N 4.711 125.743 121.223 -0.318 0.000 2.322 165 L HA 0.593 4.935 4.340 0.002 0.000 0.281 165 L C -1.757 174.802 176.870 -0.518 0.000 1.014 165 L CA -0.548 53.867 54.840 -0.709 0.000 0.815 165 L CB 1.727 43.088 42.059 -1.164 0.000 1.247 165 L HN 0.345 nan 8.230 nan 0.000 0.421 166 V N 5.702 125.323 119.914 -0.489 0.000 2.409 166 V HA 0.419 4.540 4.120 0.002 0.000 0.291 166 V C -0.491 175.420 176.094 -0.306 0.000 1.020 166 V CA -0.349 61.797 62.300 -0.257 0.000 0.848 166 V CB 1.146 32.915 31.823 -0.091 0.000 0.990 166 V HN 0.552 nan 8.190 nan 0.000 0.430 167 F N 3.005 122.935 119.950 -0.035 0.000 2.420 167 F HA 0.607 5.135 4.527 0.002 0.000 0.352 167 F C 1.333 177.249 175.800 0.192 0.000 1.108 167 F CA 0.699 58.773 58.000 0.122 0.000 1.162 167 F CB 1.375 40.461 39.000 0.144 0.000 1.118 167 F HN 0.778 nan 8.300 nan 0.000 0.510 168 G N 1.765 110.846 108.800 0.468 0.000 2.136 168 G HA2 0.129 4.090 3.960 0.002 0.000 0.242 168 G HA3 0.129 4.090 3.960 0.002 0.000 0.242 168 G C 0.168 175.180 174.900 0.187 0.000 0.989 168 G CA -0.141 45.170 45.100 0.351 0.000 0.682 168 G HN 1.433 nan 8.290 nan 0.000 0.522 169 G N -1.506 107.364 108.800 0.117 0.000 2.341 169 G HA2 0.624 4.585 3.960 0.002 0.000 0.299 169 G HA3 0.624 4.585 3.960 0.002 0.000 0.299 169 G C -1.315 173.593 174.900 0.014 0.000 1.274 169 G CA -0.442 44.694 45.100 0.060 0.000 0.853 169 G HN 0.898 nan 8.290 nan 0.000 0.493 170 L N 0.192 121.441 121.223 0.044 0.000 2.370 170 L HA 0.553 4.894 4.340 0.002 0.000 0.266 170 L C -1.374 175.587 176.870 0.150 0.000 1.002 170 L CA -0.963 53.931 54.840 0.090 0.000 0.818 170 L CB 2.359 44.505 42.059 0.144 0.000 1.325 170 L HN 0.511 nan 8.230 nan 0.000 0.418 171 D N 3.526 124.044 120.400 0.197 0.000 2.443 171 D HA 0.235 4.876 4.640 0.002 0.000 0.221 171 D C -1.649 174.698 176.300 0.077 0.000 1.097 171 D CA -1.932 52.134 54.000 0.110 0.000 0.865 171 D CB 1.757 42.623 40.800 0.110 0.000 1.034 171 D HN 0.228 nan 8.370 nan 0.000 0.511 172 P HA -0.076 nan 4.420 nan 0.000 0.226 172 P C 0.695 177.636 177.300 -0.598 0.000 1.153 172 P CA 0.371 63.171 63.100 -0.500 0.000 0.777 172 P CB 0.530 32.033 31.700 -0.328 0.000 0.794 173 N N -0.480 117.932 118.700 -0.480 0.000 2.520 173 N HA -0.111 4.630 4.740 0.002 0.000 0.185 173 N C 0.984 176.030 175.510 -0.773 0.000 1.068 173 N CA 0.920 53.602 53.050 -0.615 0.000 0.911 173 N CB -0.556 37.513 38.487 -0.697 0.000 0.961 173 N HN 0.379 nan 8.380 nan 0.000 0.446 174 H N -0.864 117.988 119.070 -0.364 0.000 2.486 174 H HA 0.196 4.753 4.556 0.002 0.000 0.284 174 H C -0.351 174.944 175.328 -0.056 0.000 1.103 174 H CA -0.260 55.529 56.048 -0.432 0.000 1.089 174 H CB -0.187 29.196 29.762 -0.631 0.000 1.603 174 H HN 0.128 nan 8.280 nan 0.000 0.557 175 F N -1.120 118.780 119.950 -0.083 0.000 2.686 175 F HA 0.689 5.217 4.527 0.002 0.000 0.311 175 F C -1.161 174.579 175.800 -0.099 0.000 1.128 175 F CA -1.538 56.418 58.000 -0.074 0.000 0.946 175 F CB 1.304 40.250 39.000 -0.090 0.000 1.336 175 F HN -0.285 nan 8.300 nan 0.000 0.457 176 R N 0.882 121.417 120.500 0.059 0.000 2.807 176 R HA 0.830 5.172 4.340 0.002 0.000 0.276 176 R C -0.086 176.249 176.300 0.060 0.000 0.979 176 R CA -0.774 55.309 56.100 -0.028 0.000 0.928 176 R CB 1.603 31.875 30.300 -0.047 0.000 1.191 176 R HN 1.544 nan 8.270 nan 0.000 0.471 177 G N 1.256 110.073 108.800 0.029 0.000 2.782 177 G HA2 -0.208 3.753 3.960 0.002 0.000 0.228 177 G HA3 -0.208 3.753 3.960 0.002 0.000 0.228 177 G C -1.209 173.762 174.900 0.118 0.000 1.372 177 G CA -0.607 44.517 45.100 0.040 0.000 0.862 177 G HN 0.590 nan 8.290 nan 0.000 0.547 178 D N 0.329 120.772 120.400 0.072 0.000 2.313 178 D HA 0.499 5.140 4.640 0.002 0.000 0.247 178 D C 0.798 177.058 176.300 -0.066 0.000 1.094 178 D CA 0.050 54.109 54.000 0.099 0.000 0.925 178 D CB 0.435 41.294 40.800 0.098 0.000 1.188 178 D HN 0.440 nan 8.370 nan 0.000 0.430 179 H N -0.287 118.687 119.070 -0.161 0.000 2.815 179 H HA 0.161 4.718 4.556 0.002 0.000 0.350 179 H C 0.166 175.239 175.328 -0.425 0.000 1.080 179 H CA 0.424 56.201 56.048 -0.451 0.000 1.433 179 H CB 0.480 29.711 29.762 -0.885 0.000 1.432 179 H HN 0.003 nan 8.280 nan 0.000 0.592 180 T N 4.127 118.494 114.554 -0.311 0.000 2.729 180 T HA 0.160 4.512 4.350 0.002 0.000 0.296 180 T C -0.546 173.950 174.700 -0.341 0.000 0.928 180 T CA -0.253 61.718 62.100 -0.216 0.000 1.045 180 T CB -0.303 68.478 68.868 -0.145 0.000 0.902 180 T HN 0.328 nan 8.240 nan 0.000 0.500 181 Y N 2.394 122.671 120.300 -0.039 0.000 2.330 181 Y HA 0.527 5.078 4.550 0.002 0.000 0.336 181 Y C 0.419 176.284 175.900 -0.057 0.000 1.036 181 Y CA -0.936 57.126 58.100 -0.064 0.000 1.125 181 Y CB 1.256 39.689 38.460 -0.044 0.000 1.194 181 Y HN 0.453 nan 8.280 nan 0.000 0.469 182 V N 1.503 121.452 119.914 0.059 0.000 2.823 182 V HA 0.736 4.858 4.120 0.002 0.000 0.312 182 V C -2.538 173.628 176.094 0.119 0.000 1.072 182 V CA -2.595 59.738 62.300 0.056 0.000 0.937 182 V CB 1.404 33.219 31.823 -0.014 0.000 1.013 182 V HN 0.627 nan 8.190 nan 0.000 0.430 183 P HA 0.285 nan 4.420 nan 0.000 0.271 183 P C -0.274 177.163 177.300 0.228 0.000 1.218 183 P CA -0.155 63.038 63.100 0.155 0.000 0.780 183 P CB 1.108 32.876 31.700 0.113 0.000 0.901 184 V N 3.003 123.052 119.914 0.225 0.000 2.485 184 V HA -0.006 4.115 4.120 0.002 0.000 0.287 184 V C 1.829 178.013 176.094 0.150 0.000 1.022 184 V CA 0.999 63.447 62.300 0.246 0.000 1.067 184 V CB 0.128 32.047 31.823 0.160 0.000 0.967 184 V HN 0.853 nan 8.190 nan 0.000 0.479 185 T N 1.617 116.289 114.554 0.196 0.000 3.037 185 T HA 0.132 4.483 4.350 0.002 0.000 0.251 185 T C 0.032 174.830 174.700 0.163 0.000 1.079 185 T CA 0.278 62.471 62.100 0.155 0.000 1.067 185 T CB 0.021 68.997 68.868 0.179 0.000 0.948 185 T HN 0.469 nan 8.240 nan 0.000 0.496 186 Y N 1.258 121.573 120.300 0.025 0.000 2.330 186 Y HA 0.411 4.962 4.550 0.002 0.000 0.324 186 Y C -0.692 175.160 175.900 -0.080 0.000 1.093 186 Y CA -1.184 56.904 58.100 -0.019 0.000 1.103 186 Y CB 1.844 40.316 38.460 0.019 0.000 1.183 186 Y HN 0.017 nan 8.280 nan 0.000 0.433 187 Q N 5.729 125.170 119.800 -0.598 0.000 2.664 187 Q HA 0.147 4.488 4.340 0.002 0.000 0.223 187 Q C -1.163 174.586 176.000 -0.418 0.000 1.298 187 Q CA 0.380 55.720 55.803 -0.771 0.000 0.965 187 Q CB 0.172 28.312 28.738 -0.996 0.000 1.510 187 Q HN 0.931 nan 8.270 nan 0.000 0.567 188 Y N 2.648 122.885 120.300 -0.105 0.000 3.260 188 Y HA 0.168 4.720 4.550 0.002 0.000 0.202 188 Y C -0.789 175.030 175.900 -0.135 0.000 0.962 188 Y CA -0.149 57.895 58.100 -0.094 0.000 1.582 188 Y CB 0.612 38.991 38.460 -0.134 0.000 1.478 188 Y HN 0.396 nan 8.280 nan 0.000 0.384 189 Y N -0.809 119.654 120.300 0.271 0.000 2.436 189 Y HA 0.246 4.797 4.550 0.002 0.000 0.336 189 Y C -0.888 175.182 175.900 0.285 0.000 1.318 189 Y CA -0.954 57.184 58.100 0.062 0.000 1.493 189 Y CB 0.031 38.157 38.460 -0.556 0.000 1.547 189 Y HN 0.020 nan 8.280 nan 0.000 0.549 190 W N 2.021 123.614 121.300 0.489 0.000 2.072 190 W HA 0.375 5.035 4.660 0.002 0.000 0.413 190 W C -0.149 176.701 176.519 0.552 0.000 0.865 190 W CA -0.280 57.379 57.345 0.524 0.000 1.579 190 W CB -0.017 29.651 29.460 0.347 0.000 1.720 190 W HN 0.247 nan 8.180 nan 0.000 0.301 191 Q N 3.296 123.461 119.800 0.607 0.000 2.274 191 Q HA 0.623 4.964 4.340 0.002 0.000 0.260 191 Q C -0.862 175.362 176.000 0.374 0.000 0.974 191 Q CA -0.662 55.361 55.803 0.367 0.000 0.876 191 Q CB 1.289 30.229 28.738 0.337 0.000 1.297 191 Q HN 0.328 nan 8.270 nan 0.000 0.446 192 F N -0.378 119.736 119.950 0.273 0.000 2.685 192 F HA 0.780 5.308 4.527 0.002 0.000 0.315 192 F C -0.212 175.682 175.800 0.156 0.000 1.126 192 F CA -1.189 56.929 58.000 0.198 0.000 0.950 192 F CB 0.548 39.660 39.000 0.187 0.000 1.360 192 F HN 0.509 nan 8.300 nan 0.000 0.469 193 G N 0.742 109.744 108.800 0.337 0.000 2.444 193 G HA2 0.582 4.543 3.960 0.002 0.000 0.268 193 G HA3 0.582 4.543 3.960 0.002 0.000 0.268 193 G C -0.921 174.146 174.900 0.278 0.000 1.203 193 G CA -0.646 44.582 45.100 0.213 0.000 0.835 193 G HN 1.060 nan 8.290 nan 0.000 0.543 194 I N -0.794 119.877 120.570 0.167 0.000 3.074 194 I HA 0.930 5.101 4.170 0.002 0.000 0.310 194 I C 0.445 176.619 176.117 0.096 0.000 1.153 194 I CA -1.242 60.154 61.300 0.161 0.000 0.993 194 I CB 2.044 40.137 38.000 0.156 0.000 1.237 194 I HN 0.633 nan 8.210 nan 0.000 0.443 195 G N 1.068 109.917 108.800 0.082 0.000 3.019 195 G HA2 0.242 4.203 3.960 0.002 0.000 0.152 195 G HA3 0.242 4.203 3.960 0.002 0.000 0.152 195 G C -1.121 173.809 174.900 0.050 0.000 1.320 195 G CA -0.234 44.899 45.100 0.054 0.000 1.013 195 G HN 0.722 nan 8.290 nan 0.000 0.593 196 D N -0.764 119.660 120.400 0.040 0.000 2.399 196 D HA 0.320 4.961 4.640 0.002 0.000 0.241 196 D C -0.102 176.226 176.300 0.046 0.000 1.133 196 D CA 0.068 54.093 54.000 0.041 0.000 0.890 196 D CB 1.277 42.096 40.800 0.032 0.000 1.201 196 D HN 0.023 nan 8.370 nan 0.000 0.432 197 V N 4.236 124.182 119.914 0.052 0.000 2.398 197 V HA 0.389 4.510 4.120 0.002 0.000 0.286 197 V C -0.101 176.014 176.094 0.036 0.000 1.026 197 V CA -0.708 61.618 62.300 0.044 0.000 0.868 197 V CB 1.203 33.053 31.823 0.046 0.000 0.982 197 V HN 0.370 nan 8.190 nan 0.000 0.443 198 L N 5.776 127.015 121.223 0.027 0.000 2.346 198 L HA 0.610 4.952 4.340 0.002 0.000 0.274 198 L C -0.364 176.516 176.870 0.017 0.000 1.007 198 L CA -0.183 54.671 54.840 0.023 0.000 0.818 198 L CB 1.902 43.973 42.059 0.020 0.000 1.284 198 L HN 0.452 nan 8.230 nan 0.000 0.424 199 I N 2.506 123.086 120.570 0.017 0.000 2.307 199 I HA 0.505 4.676 4.170 0.002 0.000 0.289 199 I C 1.147 177.272 176.117 0.013 0.000 1.021 199 I CA -0.106 61.202 61.300 0.014 0.000 1.224 199 I CB 0.712 38.721 38.000 0.015 0.000 1.376 199 I HN 0.834 nan 8.210 nan 0.000 0.470 200 G N 5.808 114.615 108.800 0.011 0.000 2.629 200 G HA2 -0.368 3.593 3.960 0.002 0.000 0.313 200 G HA3 -0.368 3.593 3.960 0.002 0.000 0.313 200 G C 0.258 175.165 174.900 0.011 0.000 1.217 200 G CA 0.776 45.882 45.100 0.010 0.000 0.994 200 G HN 0.658 nan 8.290 nan 0.000 0.549 201 D N 0.952 121.359 120.400 0.011 0.000 2.424 201 D HA 0.324 4.965 4.640 0.002 0.000 0.220 201 D C 0.729 177.037 176.300 0.014 0.000 1.150 201 D CA 0.040 54.047 54.000 0.012 0.000 0.831 201 D CB 0.493 41.299 40.800 0.010 0.000 0.981 201 D HN 0.385 nan 8.370 nan 0.000 0.500 202 K N 0.670 121.079 120.400 0.015 0.000 2.276 202 K HA 0.290 4.611 4.320 0.002 0.000 0.283 202 K C 0.471 177.084 176.600 0.021 0.000 1.044 202 K CA -0.221 56.077 56.287 0.018 0.000 0.944 202 K CB 1.050 33.561 32.500 0.018 0.000 1.012 202 K HN -0.075 nan 8.250 nan 0.000 0.472 203 S N 1.706 117.420 115.700 0.023 0.000 2.549 203 S HA 0.460 4.931 4.470 0.002 0.000 0.260 203 S C 0.895 175.517 174.600 0.036 0.000 1.217 203 S CA 0.354 58.571 58.200 0.029 0.000 1.001 203 S CB 0.857 64.073 63.200 0.027 0.000 1.059 203 S HN 0.799 nan 8.310 nan 0.000 0.537 204 G N -0.903 107.946 108.800 0.081 0.000 2.647 204 G HA2 0.048 4.009 3.960 0.002 0.000 0.212 204 G HA3 0.048 4.009 3.960 0.002 0.000 0.212 204 G C 0.917 175.872 174.900 0.091 0.000 1.540 204 G CA 0.226 45.371 45.100 0.075 0.000 0.608 204 G HN 0.599 nan 8.290 nan 0.000 1.094 205 F N 1.833 121.782 119.950 -0.002 0.000 2.120 205 F HA -0.102 4.426 4.527 0.002 0.000 0.300 205 F C 1.977 177.776 175.800 -0.001 0.000 1.095 205 F CA 1.985 59.983 58.000 -0.003 0.000 1.249 205 F CB 0.096 39.091 39.000 -0.009 0.000 0.995 205 F HN 0.196 nan 8.300 nan 0.000 0.480 206 c N 0.129 118.792 118.600 0.105 0.000 2.791 206 c HA 0.440 5.012 4.570 0.002 0.000 0.270 206 c C 2.752 176.835 174.090 -0.012 0.000 1.257 206 c CA 0.145 56.485 56.329 0.019 0.000 1.699 206 c CB -1.766 40.814 42.510 0.117 0.000 1.904 206 c HN 0.600 nan 8.230 nan 0.000 0.603 207 A N 2.523 125.336 122.820 -0.012 0.000 1.908 207 A HA -0.113 4.208 4.320 0.002 0.000 0.218 207 A C 0.131 177.697 177.584 -0.030 0.000 1.181 207 A CA 1.780 53.811 52.037 -0.010 0.000 0.627 207 A CB -1.646 17.351 19.000 -0.003 0.000 0.818 207 A HN 0.493 nan 8.150 nan 0.000 0.445 208 P HA 0.249 nan 4.420 nan 0.000 0.234 208 P C 0.500 177.768 177.300 -0.053 0.000 1.167 208 P CA 1.303 64.365 63.100 -0.064 0.000 0.763 208 P CB -0.095 31.544 31.700 -0.101 0.000 0.835 209 G N -1.839 106.932 108.800 -0.049 0.000 3.014 209 G HA2 0.073 4.034 3.960 0.002 0.000 0.683 209 G HA3 0.073 4.034 3.960 0.002 0.000 0.683 209 G C -0.798 174.087 174.900 -0.025 0.000 1.271 209 G CA -0.913 44.177 45.100 -0.017 0.000 0.843 209 G HN 0.194 nan 8.290 nan 0.000 0.612 210 c N 1.829 120.437 118.600 0.014 0.000 3.235 210 c HA 0.948 5.519 4.570 0.002 0.000 0.351 210 c C -0.376 173.732 174.090 0.030 0.000 1.520 210 c CA -0.858 55.486 56.329 0.026 0.000 1.474 210 c CB 2.184 44.731 42.510 0.062 0.000 2.019 210 c HN 0.889 nan 8.230 nan 0.000 0.446 211 Q N 0.235 120.045 119.800 0.017 0.000 2.387 211 Q HA 0.798 5.139 4.340 0.002 0.000 0.273 211 Q C -0.774 175.167 176.000 -0.098 0.000 1.089 211 Q CA -0.251 55.540 55.803 -0.020 0.000 0.824 211 Q CB 2.167 30.916 28.738 0.018 0.000 1.367 211 Q HN 0.927 nan 8.270 nan 0.000 0.443 212 A N 1.352 123.992 122.820 -0.300 0.000 2.606 212 A HA 0.833 5.154 4.320 0.002 0.000 0.293 212 A C -1.588 175.654 177.584 -0.570 0.000 1.082 212 A CA -0.696 51.086 52.037 -0.424 0.000 0.685 212 A CB 1.228 19.976 19.000 -0.420 0.000 1.284 212 A HN 0.599 nan 8.150 nan 0.000 0.408 213 F N -0.655 119.076 119.950 -0.365 0.000 2.588 213 F HA 0.866 5.395 4.527 0.002 0.000 0.314 213 F C 0.025 175.849 175.800 0.039 0.000 1.069 213 F CA -1.095 56.823 58.000 -0.137 0.000 0.931 213 F CB 1.692 40.740 39.000 0.081 0.000 1.260 213 F HN 0.797 nan 8.300 nan 0.000 0.465 214 A N 1.955 125.028 122.820 0.421 0.000 2.269 214 A HA 0.475 4.796 4.320 0.002 0.000 0.302 214 A C -1.120 176.582 177.584 0.197 0.000 1.266 214 A CA -0.276 51.901 52.037 0.233 0.000 0.894 214 A CB -0.012 19.138 19.000 0.251 0.000 1.147 214 A HN 0.717 nan 8.150 nan 0.000 0.537 215 D N 2.376 122.790 120.400 0.024 0.000 2.446 215 D HA 0.235 4.876 4.640 0.002 0.000 0.251 215 D C 1.231 177.485 176.300 -0.076 0.000 1.137 215 D CA 0.240 54.281 54.000 0.068 0.000 0.890 215 D CB 1.029 41.879 40.800 0.083 0.000 1.071 215 D HN 0.386 nan 8.370 nan 0.000 0.528 216 S N 1.375 116.961 115.700 -0.190 0.000 2.474 216 S HA -0.026 4.445 4.470 0.002 0.000 0.235 216 S C 1.771 176.292 174.600 -0.132 0.000 0.997 216 S CA 0.642 58.645 58.200 -0.329 0.000 0.949 216 S CB 0.013 62.737 63.200 -0.794 0.000 0.766 216 S HN 0.381 nan 8.310 nan 0.000 0.517 217 G N 0.246 109.028 108.800 -0.030 0.000 3.088 217 G HA2 0.318 4.279 3.960 0.002 0.000 0.212 217 G HA3 0.318 4.279 3.960 0.002 0.000 0.212 217 G C 0.033 174.954 174.900 0.035 0.000 1.173 217 G CA -0.064 45.048 45.100 0.020 0.000 0.779 217 G HN 0.469 nan 8.290 nan 0.000 0.540 218 T N -0.266 114.296 114.554 0.014 0.000 2.829 218 T HA 0.377 4.728 4.350 0.002 0.000 0.280 218 T C 1.108 175.805 174.700 -0.006 0.000 0.999 218 T CA -0.420 61.682 62.100 0.003 0.000 0.983 218 T CB 1.984 70.831 68.868 -0.035 0.000 0.968 218 T HN 0.002 nan 8.240 nan 0.000 0.446 219 S N 2.242 117.946 115.700 0.007 0.000 2.348 219 S HA 0.175 4.646 4.470 0.002 0.000 0.219 219 S C 0.934 175.529 174.600 -0.008 0.000 1.033 219 S CA 0.658 58.867 58.200 0.016 0.000 0.974 219 S CB -0.080 63.130 63.200 0.016 0.000 0.868 219 S HN 0.457 nan 8.310 nan 0.000 0.459 220 L N 0.276 121.483 121.223 -0.027 0.000 2.585 220 L HA 0.544 4.885 4.340 0.002 0.000 0.260 220 L C -0.645 176.185 176.870 -0.067 0.000 1.085 220 L CA -0.916 53.901 54.840 -0.039 0.000 0.913 220 L CB 0.358 42.397 42.059 -0.034 0.000 1.638 220 L HN 0.089 nan 8.230 nan 0.000 0.531 221 L N 0.044 121.226 121.223 -0.068 0.000 2.295 221 L HA 0.447 4.789 4.340 0.002 0.000 0.285 221 L C -0.661 176.153 176.870 -0.093 0.000 1.035 221 L CA -0.246 54.540 54.840 -0.090 0.000 0.806 221 L CB 1.592 43.608 42.059 -0.072 0.000 1.214 221 L HN 0.468 nan 8.230 nan 0.000 0.426 222 S N 1.264 116.890 115.700 -0.123 0.000 2.519 222 S HA 0.869 5.340 4.470 0.002 0.000 0.309 222 S C 0.063 174.596 174.600 -0.112 0.000 1.100 222 S CA -0.644 57.491 58.200 -0.108 0.000 1.059 222 S CB 2.018 65.155 63.200 -0.105 0.000 1.008 222 S HN 0.886 nan 8.310 nan 0.000 0.478 223 G N 1.790 110.533 108.800 -0.095 0.000 2.645 223 G HA2 0.689 4.650 3.960 0.002 0.000 0.292 223 G HA3 0.689 4.650 3.960 0.002 0.000 0.292 223 G C -3.386 171.445 174.900 -0.115 0.000 1.415 223 G CA -1.290 43.756 45.100 -0.090 0.000 0.785 223 G HN 0.448 nan 8.290 nan 0.000 0.483 224 P HA 0.168 nan 4.420 nan 0.000 0.261 224 P C 1.149 178.260 177.300 -0.315 0.000 1.183 224 P CA 0.150 63.080 63.100 -0.283 0.000 0.761 224 P CB 0.701 32.098 31.700 -0.506 0.000 0.785 225 T N 2.520 116.907 114.554 -0.278 0.000 2.649 225 T HA -0.311 4.041 4.350 0.002 0.000 0.268 225 T C 1.737 176.270 174.700 -0.277 0.000 1.036 225 T CA 2.156 64.115 62.100 -0.235 0.000 1.157 225 T CB -0.546 68.208 68.868 -0.189 0.000 0.861 225 T HN 0.531 nan 8.240 nan 0.000 0.445 226 A N 0.353 122.924 122.820 -0.415 0.000 1.972 226 A HA -0.018 4.303 4.320 0.002 0.000 0.219 226 A C 2.267 179.708 177.584 -0.237 0.000 1.169 226 A CA 1.327 53.155 52.037 -0.347 0.000 0.635 226 A CB -0.585 18.105 19.000 -0.517 0.000 0.810 226 A HN 0.588 nan 8.150 nan 0.000 0.446 227 I N -1.250 119.164 120.570 -0.260 0.000 2.494 227 I HA -0.090 4.081 4.170 0.002 0.000 0.250 227 I C 2.172 178.219 176.117 -0.117 0.000 1.112 227 I CA 0.467 61.695 61.300 -0.121 0.000 1.438 227 I CB -0.093 37.869 38.000 -0.063 0.000 1.111 227 I HN 0.098 nan 8.210 nan 0.000 0.431 228 V N 1.314 121.141 119.914 -0.145 0.000 2.490 228 V HA -0.253 3.868 4.120 0.002 0.000 0.250 228 V C 2.695 178.693 176.094 -0.159 0.000 1.061 228 V CA 2.476 64.701 62.300 -0.126 0.000 1.064 228 V CB -1.173 30.577 31.823 -0.123 0.000 0.670 228 V HN 0.622 nan 8.190 nan 0.000 0.461 229 T N -1.866 112.560 114.554 -0.214 0.000 2.777 229 T HA -0.274 4.077 4.350 0.002 0.000 0.266 229 T C 1.797 176.278 174.700 -0.365 0.000 1.040 229 T CA 1.508 63.392 62.100 -0.359 0.000 1.141 229 T CB -0.387 68.265 68.868 -0.360 0.000 0.868 229 T HN 0.511 nan 8.240 nan 0.000 0.444 230 Q N 0.706 120.398 119.800 -0.181 0.000 2.061 230 Q HA -0.030 4.311 4.340 0.002 0.000 0.204 230 Q C 2.467 178.452 176.000 -0.024 0.000 0.984 230 Q CA 1.780 57.545 55.803 -0.063 0.000 0.846 230 Q CB -0.481 28.241 28.738 -0.026 0.000 0.902 230 Q HN 0.582 nan 8.270 nan 0.000 0.421 231 I N 0.858 121.401 120.570 -0.045 0.000 2.252 231 I HA -0.258 3.913 4.170 0.002 0.000 0.245 231 I C 1.881 177.996 176.117 -0.004 0.000 1.102 231 I CA 0.765 62.055 61.300 -0.018 0.000 1.385 231 I CB -0.292 37.691 38.000 -0.029 0.000 1.064 231 I HN 0.213 nan 8.210 nan 0.000 0.414 232 N N -0.176 118.503 118.700 -0.035 0.000 2.270 232 N HA -0.153 4.588 4.740 0.002 0.000 0.181 232 N C 1.825 177.395 175.510 0.100 0.000 1.016 232 N CA 1.085 54.135 53.050 0.001 0.000 0.870 232 N CB -0.313 38.150 38.487 -0.040 0.000 0.979 232 N HN 0.362 nan 8.380 nan 0.000 0.431 233 H N 0.942 120.002 119.070 -0.016 0.000 2.326 233 H HA 0.107 4.664 4.556 0.002 0.000 0.301 233 H C 1.932 177.255 175.328 -0.009 0.000 1.081 233 H CA 1.297 57.337 56.048 -0.013 0.000 1.334 233 H CB -0.605 29.150 29.762 -0.012 0.000 1.385 233 H HN 0.190 nan 8.280 nan 0.000 0.504 234 A N 1.042 123.939 122.820 0.127 0.000 1.940 234 A HA -0.119 4.202 4.320 0.002 0.000 0.219 234 A C 2.302 179.910 177.584 0.041 0.000 1.176 234 A CA 1.811 53.886 52.037 0.063 0.000 0.631 234 A CB -0.853 18.173 19.000 0.044 0.000 0.814 234 A HN 0.565 nan 8.150 nan 0.000 0.446 235 I N -4.738 115.856 120.570 0.040 0.000 3.883 235 I HA 0.472 4.643 4.170 0.002 0.000 0.326 235 I C 1.095 177.226 176.117 0.023 0.000 1.283 235 I CA 0.484 61.799 61.300 0.024 0.000 1.161 235 I CB -0.217 37.793 38.000 0.016 0.000 1.012 235 I HN 0.348 nan 8.210 nan 0.000 0.421 236 G N 2.099 110.919 108.800 0.035 0.000 2.256 236 G HA2 -0.152 3.809 3.960 0.002 0.000 0.272 236 G HA3 -0.152 3.809 3.960 0.002 0.000 0.272 236 G C 0.190 175.106 174.900 0.027 0.000 1.076 236 G CA 0.057 45.173 45.100 0.026 0.000 0.882 236 G HN 0.930 nan 8.290 nan 0.000 0.497 237 A N 0.231 123.076 122.820 0.040 0.000 2.289 237 A HA 0.713 5.034 4.320 0.002 0.000 0.298 237 A C 0.875 178.483 177.584 0.040 0.000 1.208 237 A CA 0.289 52.344 52.037 0.029 0.000 0.845 237 A CB 0.180 19.191 19.000 0.018 0.000 1.125 237 A HN 0.974 nan 8.150 nan 0.000 0.517 238 N N 0.000 118.715 118.700 0.025 0.000 1.763 238 N HA 0.000 4.741 4.740 0.002 0.000 0.220 238 N CA 0.000 53.064 53.050 0.023 0.000 0.885 238 N CB 0.000 38.495 38.487 0.014 0.000 1.341 238 N HN 0.000 nan 8.380 nan 0.000 0.667