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 1fnb_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYSIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE VYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVEVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.347 175.328 0.032 0.000 0.993 19 H CA 0.000 56.063 56.048 0.026 0.000 1.023 19 H CB 0.000 29.779 29.762 0.028 0.000 1.292 20 S N 0.964 116.751 115.700 0.144 0.000 2.501 20 S HA 0.369 4.842 4.470 0.005 0.000 0.301 20 S C 0.861 175.521 174.600 0.100 0.000 1.096 20 S CA -0.759 57.501 58.200 0.100 0.000 1.063 20 S CB 1.198 64.436 63.200 0.062 0.000 1.042 20 S HN 0.581 nan 8.310 nan 0.000 0.494 21 K N 1.666 122.132 120.400 0.109 0.000 2.393 21 K HA 0.172 4.495 4.320 0.005 0.000 0.193 21 K C 0.117 176.738 176.600 0.034 0.000 1.026 21 K CA 0.460 56.814 56.287 0.112 0.000 1.064 21 K CB 0.261 32.892 32.500 0.218 0.000 0.833 21 K HN 0.425 nan 8.250 nan 0.000 0.521 22 K N 0.518 120.938 120.400 0.033 0.000 2.139 22 K HA 0.323 4.647 4.320 0.005 0.000 0.243 22 K C -0.005 176.581 176.600 -0.023 0.000 0.983 22 K CA -0.600 55.682 56.287 -0.010 0.000 0.890 22 K CB 1.281 33.801 32.500 0.034 0.000 1.090 22 K HN -0.108 nan 8.250 nan 0.000 0.445 23 M N 2.514 122.073 119.600 -0.067 0.000 3.596 23 M HA -0.007 4.476 4.480 0.005 0.000 0.212 23 M C 0.396 176.667 176.300 -0.049 0.000 1.519 23 M CA 0.615 55.867 55.300 -0.080 0.000 1.670 23 M CB -0.450 32.054 32.600 -0.159 0.000 1.113 23 M HN 0.538 nan 8.290 nan 0.000 0.565 24 E N 0.191 120.380 120.200 -0.018 0.000 2.447 24 E HA -0.018 4.335 4.350 0.005 0.000 0.195 24 E C -0.317 176.280 176.600 -0.005 0.000 1.028 24 E CA 0.234 56.632 56.400 -0.003 0.000 0.876 24 E CB 0.529 30.237 29.700 0.013 0.000 0.885 24 E HN 0.538 nan 8.360 nan 0.000 0.500 25 E N 0.052 120.246 120.200 -0.010 0.000 2.290 25 E HA 0.266 4.619 4.350 0.005 0.000 0.277 25 E C 0.609 177.200 176.600 -0.014 0.000 1.035 25 E CA 0.425 56.821 56.400 -0.007 0.000 0.873 25 E CB 0.768 30.467 29.700 -0.002 0.000 1.029 25 E HN 0.202 nan 8.360 nan 0.000 0.419 26 G N 2.613 111.408 108.800 -0.008 0.000 2.160 26 G HA2 -0.295 3.668 3.960 0.005 0.000 0.251 26 G HA3 -0.295 3.668 3.960 0.005 0.000 0.251 26 G C 0.352 175.245 174.900 -0.013 0.000 1.008 26 G CA 0.357 45.450 45.100 -0.011 0.000 0.724 26 G HN 0.622 nan 8.290 nan 0.000 0.514 27 I N -1.820 118.745 120.570 -0.008 0.000 2.882 27 I HA 0.681 4.854 4.170 0.005 0.000 0.286 27 I C 0.407 176.525 176.117 0.002 0.000 1.139 27 I CA -0.392 60.906 61.300 -0.002 0.000 1.379 27 I CB 0.890 38.894 38.000 0.007 0.000 1.410 27 I HN -0.003 nan 8.210 nan 0.000 0.594 28 T N 3.994 118.554 114.554 0.010 0.000 2.823 28 T HA 0.614 4.967 4.350 0.005 0.000 0.279 28 T C -0.455 174.258 174.700 0.022 0.000 0.998 28 T CA -0.447 61.660 62.100 0.011 0.000 0.994 28 T CB 1.779 70.654 68.868 0.012 0.000 0.960 28 T HN 0.450 nan 8.240 nan 0.000 0.448 29 V N 3.670 123.592 119.914 0.012 0.000 2.623 29 V HA 0.405 4.529 4.120 0.005 0.000 0.304 29 V C 0.264 176.364 176.094 0.010 0.000 1.054 29 V CA -0.986 61.326 62.300 0.020 0.000 0.882 29 V CB 1.573 33.405 31.823 0.015 0.000 1.002 29 V HN 1.098 nan 8.190 nan 0.000 0.424 30 N N 2.346 121.063 118.700 0.029 0.000 2.721 30 N HA -0.239 4.504 4.740 0.005 0.000 0.249 30 N C 1.463 176.957 175.510 -0.028 0.000 1.072 30 N CA 0.961 54.024 53.050 0.023 0.000 0.710 30 N CB -0.386 38.109 38.487 0.013 0.000 0.993 30 N HN 0.824 nan 8.380 nan 0.000 0.547 31 K N -0.180 120.187 120.400 -0.054 0.000 2.097 31 K HA -0.068 4.255 4.320 0.005 0.000 0.206 31 K C -0.182 176.146 176.600 -0.453 0.000 1.049 31 K CA 1.148 57.292 56.287 -0.239 0.000 0.933 31 K CB 0.131 32.492 32.500 -0.231 0.000 0.717 31 K HN 0.220 nan 8.250 nan 0.000 0.442 32 F N 0.787 120.761 119.950 0.041 0.000 2.469 32 F HA 0.426 4.956 4.527 0.005 0.000 0.332 32 F C -0.264 175.562 175.800 0.044 0.000 1.103 32 F CA -0.829 57.207 58.000 0.060 0.000 0.979 32 F CB 2.032 41.095 39.000 0.105 0.000 1.137 32 F HN -0.270 nan 8.300 nan 0.000 0.463 33 K N 2.951 123.470 120.400 0.199 0.000 2.400 33 K HA 0.413 4.736 4.320 0.005 0.000 0.246 33 K C -2.091 174.575 176.600 0.108 0.000 0.995 33 K CA -1.825 54.532 56.287 0.116 0.000 0.840 33 K CB 1.820 34.356 32.500 0.059 0.000 1.293 33 K HN 0.103 nan 8.250 nan 0.000 0.445 34 P HA -0.222 nan 4.420 nan 0.000 0.217 34 P C 0.220 177.545 177.300 0.041 0.000 1.148 34 P CA 1.536 64.666 63.100 0.051 0.000 0.834 34 P CB 0.223 31.943 31.700 0.033 0.000 0.783 35 K N -1.261 119.163 120.400 0.040 0.000 2.365 35 K HA 0.041 4.364 4.320 0.005 0.000 0.197 35 K C 0.451 177.078 176.600 0.045 0.000 1.042 35 K CA 1.200 57.505 56.287 0.030 0.000 0.987 35 K CB -0.146 32.367 32.500 0.021 0.000 0.779 35 K HN 0.271 nan 8.250 nan 0.000 0.484 36 T N -0.124 114.478 114.554 0.080 0.000 3.446 36 T HA 0.243 4.596 4.350 0.005 0.000 0.289 36 T C -2.945 171.894 174.700 0.230 0.000 1.203 36 T CA -1.857 60.314 62.100 0.119 0.000 1.645 36 T CB 1.282 70.213 68.868 0.106 0.000 0.841 36 T HN -0.200 nan 8.240 nan 0.000 0.617 37 P HA 0.249 nan 4.420 nan 0.000 0.274 37 P C -0.903 176.443 177.300 0.078 0.000 1.246 37 P CA -0.520 62.676 63.100 0.160 0.000 0.795 37 P CB 0.667 32.391 31.700 0.040 0.000 1.006 38 Y N 0.699 120.810 120.300 -0.315 0.000 2.323 38 Y HA 0.371 4.924 4.550 0.005 0.000 0.331 38 Y C -0.663 175.041 175.900 -0.328 0.000 1.092 38 Y CA -0.591 57.101 58.100 -0.681 0.000 1.150 38 Y CB 0.930 38.420 38.460 -1.616 0.000 1.200 38 Y HN 0.004 nan 8.280 nan 0.000 0.472 39 V N 7.550 126.743 119.914 -1.202 0.000 2.304 39 V HA 0.506 4.629 4.120 0.005 0.000 0.269 39 V C 0.606 176.216 176.094 -0.807 0.000 1.036 39 V CA -0.069 61.785 62.300 -0.744 0.000 0.840 39 V CB 0.154 31.716 31.823 -0.434 0.000 1.036 39 V HN 1.008 nan 8.190 nan 0.000 0.466 40 G N 4.292 112.868 108.800 -0.373 0.000 2.613 40 G HA2 0.733 4.697 3.960 0.005 0.000 0.303 40 G HA3 0.733 4.697 3.960 0.005 0.000 0.303 40 G C -0.717 174.117 174.900 -0.110 0.000 1.312 40 G CA -0.820 44.261 45.100 -0.031 0.000 1.036 40 G HN 0.544 nan 8.290 nan 0.000 0.513 41 R N -1.714 118.781 120.500 -0.008 0.000 2.750 41 R HA 0.424 4.767 4.340 0.005 0.000 0.281 41 R C -0.911 175.440 176.300 0.084 0.000 0.972 41 R CA -0.606 55.475 56.100 -0.032 0.000 0.912 41 R CB 2.084 32.383 30.300 -0.002 0.000 1.187 41 R HN 0.601 nan 8.270 nan 0.000 0.464 42 C N 4.835 124.182 119.300 0.078 0.000 2.576 42 C HA 0.264 4.727 4.460 0.005 0.000 0.401 42 C C 1.496 176.591 174.990 0.176 0.000 1.314 42 C CA -0.346 58.844 59.018 0.286 0.000 1.855 42 C CB -0.920 26.929 27.740 0.183 0.000 2.537 42 C HN 0.843 nan 8.230 nan 0.000 0.578 43 L N 4.348 125.684 121.223 0.188 0.000 2.200 43 L HA 0.318 4.661 4.340 0.005 0.000 0.200 43 L C 0.054 176.989 176.870 0.109 0.000 1.072 43 L CA 0.666 55.574 54.840 0.113 0.000 0.787 43 L CB -0.401 41.722 42.059 0.106 0.000 0.957 43 L HN 0.518 nan 8.230 nan 0.000 0.459 44 L N -0.995 120.298 121.223 0.117 0.000 2.465 44 L HA 0.465 4.808 4.340 0.005 0.000 0.257 44 L C -1.029 175.892 176.870 0.086 0.000 0.988 44 L CA -0.342 54.567 54.840 0.114 0.000 0.827 44 L CB 2.083 44.233 42.059 0.153 0.000 1.397 44 L HN -0.133 nan 8.230 nan 0.000 0.410 45 N N 0.113 118.892 118.700 0.131 0.000 2.572 45 N HA 0.516 5.260 4.740 0.005 0.000 0.287 45 N C -1.820 173.886 175.510 0.326 0.000 1.136 45 N CA -0.269 52.897 53.050 0.194 0.000 0.900 45 N CB 1.883 40.453 38.487 0.138 0.000 1.484 45 N HN 0.616 nan 8.380 nan 0.000 0.526 46 T N 1.266 116.001 114.554 0.301 0.000 2.863 46 T HA 0.366 4.719 4.350 0.005 0.000 0.285 46 T C -0.121 174.478 174.700 -0.169 0.000 1.009 46 T CA -0.683 61.486 62.100 0.115 0.000 0.989 46 T CB 1.946 70.846 68.868 0.053 0.000 1.004 46 T HN 0.277 nan 8.240 nan 0.000 0.455 47 K N 2.616 122.547 120.400 -0.782 0.000 2.316 47 K HA 0.301 4.624 4.320 0.005 0.000 0.289 47 K C 0.955 177.213 176.600 -0.569 0.000 1.070 47 K CA -0.389 55.153 56.287 -1.241 0.000 0.928 47 K CB 0.073 31.705 32.500 -1.446 0.000 1.039 47 K HN 0.704 nan 8.250 nan 0.000 0.480 48 I N 0.577 120.888 120.570 -0.431 0.000 3.956 48 I HA 0.104 4.277 4.170 0.005 0.000 0.333 48 I C 0.126 176.077 176.117 -0.277 0.000 1.302 48 I CA -0.590 60.528 61.300 -0.303 0.000 1.122 48 I CB 0.377 38.201 38.000 -0.293 0.000 1.013 48 I HN 0.317 nan 8.210 nan 0.000 0.405 49 T N -0.799 113.589 114.554 -0.278 0.000 2.943 49 T HA 0.714 5.067 4.350 0.005 0.000 0.284 49 T C 0.545 175.139 174.700 -0.177 0.000 1.015 49 T CA -0.352 61.632 62.100 -0.193 0.000 1.042 49 T CB 1.749 70.533 68.868 -0.141 0.000 1.055 49 T HN 0.211 nan 8.240 nan 0.000 0.500 50 G N 0.098 108.821 108.800 -0.128 0.000 2.599 50 G HA2 0.241 4.204 3.960 0.005 0.000 0.264 50 G HA3 0.241 4.204 3.960 0.005 0.000 0.264 50 G C 0.500 175.350 174.900 -0.083 0.000 1.200 50 G CA -0.587 44.450 45.100 -0.105 0.000 0.896 50 G HN 0.802 nan 8.290 nan 0.000 0.536 51 D N -0.528 119.832 120.400 -0.067 0.000 2.182 51 D HA -0.154 4.489 4.640 0.005 0.000 0.201 51 D C 1.922 178.205 176.300 -0.028 0.000 0.986 51 D CA 1.487 55.461 54.000 -0.044 0.000 0.847 51 D CB 0.069 40.849 40.800 -0.033 0.000 0.942 51 D HN 0.541 nan 8.370 nan 0.000 0.467 52 D N 1.420 121.802 120.400 -0.030 0.000 2.095 52 D HA -0.142 4.501 4.640 0.005 0.000 0.192 52 D C 0.383 176.675 176.300 -0.014 0.000 0.990 52 D CA 1.445 55.433 54.000 -0.020 0.000 0.836 52 D CB -0.509 40.278 40.800 -0.022 0.000 0.979 52 D HN 0.070 nan 8.370 nan 0.000 0.447 53 A N 0.410 123.217 122.820 -0.022 0.000 2.587 53 A HA -0.027 4.296 4.320 0.005 0.000 0.243 53 A C -2.023 175.566 177.584 0.007 0.000 0.998 53 A CA 0.429 52.458 52.037 -0.013 0.000 0.872 53 A CB -0.542 18.439 19.000 -0.031 0.000 0.859 53 A HN 0.434 nan 8.150 nan 0.000 0.458 54 P HA 0.462 nan 4.420 nan 0.000 0.262 54 P C 0.304 177.635 177.300 0.052 0.000 1.620 54 P CA 1.393 64.515 63.100 0.037 0.000 1.089 54 P CB 0.090 31.816 31.700 0.043 0.000 1.601 55 G N 3.137 111.971 108.800 0.057 0.000 2.712 55 G HA2 -0.081 3.883 3.960 0.005 0.000 0.686 55 G HA3 -0.081 3.883 3.960 0.005 0.000 0.686 55 G C -1.088 173.859 174.900 0.079 0.000 1.181 55 G CA -0.952 44.197 45.100 0.082 0.000 0.762 55 G HN 0.497 nan 8.290 nan 0.000 0.641 56 E N -0.081 120.197 120.200 0.130 0.000 2.222 56 E HA 0.753 5.107 4.350 0.005 0.000 0.272 56 E C -0.477 176.236 176.600 0.189 0.000 0.982 56 E CA -0.900 55.572 56.400 0.119 0.000 0.842 56 E CB 1.957 31.771 29.700 0.190 0.000 1.144 56 E HN 0.406 nan 8.360 nan 0.000 0.397 57 T N 1.548 116.139 114.554 0.061 0.000 2.848 57 T HA 0.371 4.724 4.350 0.005 0.000 0.285 57 T C -1.354 173.333 174.700 -0.021 0.000 0.995 57 T CA -0.735 61.434 62.100 0.114 0.000 0.970 57 T CB 0.443 69.341 68.868 0.050 0.000 0.976 57 T HN 0.364 nan 8.240 nan 0.000 0.441 58 W N 1.266 122.567 121.300 0.002 0.000 2.689 58 W HA 0.520 5.183 4.660 0.004 0.000 0.340 58 W C -0.059 176.475 176.519 0.026 0.000 1.060 58 W CA -0.818 56.527 57.345 0.001 0.000 1.218 58 W CB 0.912 30.358 29.460 -0.024 0.000 1.410 58 W HN 0.686 nan 8.180 nan 0.000 0.528 59 H N 3.981 123.134 119.070 0.137 0.000 2.541 59 H HA 0.574 5.133 4.556 0.005 0.000 0.316 59 H C -0.318 175.024 175.328 0.023 0.000 1.043 59 H CA -0.611 55.486 56.048 0.083 0.000 1.232 59 H CB 0.580 30.406 29.762 0.107 0.000 1.406 59 H HN 0.407 nan 8.280 nan 0.000 0.469 60 M N 3.596 122.916 119.600 -0.466 0.000 2.535 60 M HA 0.633 5.116 4.480 0.005 0.000 0.314 60 M C -1.676 174.181 176.300 -0.738 0.000 1.153 60 M CA -1.314 53.727 55.300 -0.430 0.000 0.924 60 M CB 2.346 34.721 32.600 -0.375 0.000 1.710 60 M HN 0.225 nan 8.290 nan 0.000 0.451 61 V N 2.894 122.506 119.914 -0.504 0.000 2.495 61 V HA 0.617 4.740 4.120 0.005 0.000 0.298 61 V C -1.099 174.829 176.094 -0.276 0.000 1.031 61 V CA -0.396 61.661 62.300 -0.405 0.000 0.871 61 V CB 1.566 33.373 31.823 -0.027 0.000 0.988 61 V HN 0.720 nan 8.190 nan 0.000 0.432 62 F N 1.301 121.273 119.950 0.037 0.000 2.538 62 F HA 0.616 5.146 4.527 0.005 0.000 0.325 62 F C 0.611 176.478 175.800 0.110 0.000 1.066 62 F CA -1.199 56.836 58.000 0.058 0.000 0.946 62 F CB 1.972 41.001 39.000 0.047 0.000 1.199 62 F HN 0.410 nan 8.300 nan 0.000 0.473 63 S N 0.173 116.058 115.700 0.309 0.000 2.537 63 S HA 0.333 4.806 4.470 0.005 0.000 0.275 63 S C 0.061 174.817 174.600 0.259 0.000 1.272 63 S CA -0.214 58.094 58.200 0.180 0.000 1.050 63 S CB -0.011 63.250 63.200 0.101 0.000 0.961 63 S HN 0.813 nan 8.310 nan 0.000 0.496 64 H N 0.936 120.080 119.070 0.122 0.000 3.398 64 H HA 0.465 5.024 4.556 0.005 0.000 0.260 64 H C 0.020 175.292 175.328 -0.093 0.000 1.189 64 H CA -0.041 55.996 56.048 -0.018 0.000 1.145 64 H CB -0.048 29.605 29.762 -0.183 0.000 1.599 64 H HN 0.574 nan 8.280 nan 0.000 0.615 65 E N 0.905 121.001 120.200 -0.173 0.000 2.539 65 E HA -0.238 4.115 4.350 0.005 0.000 0.253 65 E C 1.336 177.879 176.600 -0.095 0.000 1.145 65 E CA 1.332 57.670 56.400 -0.103 0.000 0.738 65 E CB -2.014 27.714 29.700 0.046 0.000 1.308 65 E HN 1.069 nan 8.360 nan 0.000 0.409 66 G N -0.247 108.439 108.800 -0.190 0.000 2.179 66 G HA2 -0.373 3.590 3.960 0.005 0.000 0.260 66 G HA3 -0.373 3.590 3.960 0.005 0.000 0.260 66 G C 0.710 175.716 174.900 0.178 0.000 0.977 66 G CA 0.541 45.673 45.100 0.054 0.000 0.641 66 G HN 0.352 nan 8.290 nan 0.000 0.533 67 E N -0.450 119.859 120.200 0.182 0.000 2.371 67 E HA 0.146 4.500 4.350 0.005 0.000 0.194 67 E C 1.122 177.777 176.600 0.092 0.000 1.012 67 E CA 0.389 56.832 56.400 0.071 0.000 0.860 67 E CB 0.356 29.961 29.700 -0.158 0.000 0.811 67 E HN 0.645 nan 8.360 nan 0.000 0.502 68 I N 3.585 124.125 120.570 -0.050 0.000 2.388 68 I HA 0.137 4.310 4.170 0.005 0.000 0.281 68 I C -2.264 173.810 176.117 -0.073 0.000 1.046 68 I CA -2.001 59.226 61.300 -0.122 0.000 1.187 68 I CB 1.281 39.039 38.000 -0.403 0.000 1.351 68 I HN -0.285 nan 8.210 nan 0.000 0.472 69 P HA 0.090 nan 4.420 nan 0.000 0.231 69 P C -0.740 176.537 177.300 -0.039 0.000 1.811 69 P CA -0.114 62.962 63.100 -0.041 0.000 1.051 69 P CB -0.698 30.996 31.700 -0.010 0.000 1.951 70 Y N 0.342 120.612 120.300 -0.051 0.000 2.295 70 Y HA 0.595 5.148 4.550 0.006 0.000 0.331 70 Y C 0.442 176.327 175.900 -0.025 0.000 1.311 70 Y CA -1.274 56.802 58.100 -0.039 0.000 1.430 70 Y CB 0.774 39.200 38.460 -0.057 0.000 1.339 70 Y HN 0.015 nan 8.280 nan 0.000 0.552 71 R N 0.577 121.181 120.500 0.173 0.000 2.832 71 R HA 0.310 4.654 4.340 0.005 0.000 0.271 71 R C -1.064 175.346 176.300 0.185 0.000 0.996 71 R CA -0.981 55.163 56.100 0.072 0.000 0.977 71 R CB 1.249 31.553 30.300 0.007 0.000 1.168 71 R HN 0.811 nan 8.270 nan 0.000 0.482 72 E N 0.226 120.483 120.200 0.095 0.000 2.529 72 E HA 0.135 4.488 4.350 0.005 0.000 0.259 72 E C 0.808 177.533 176.600 0.208 0.000 0.966 72 E CA 1.874 58.367 56.400 0.156 0.000 0.937 72 E CB 0.529 30.249 29.700 0.034 0.000 0.923 72 E HN 0.812 nan 8.360 nan 0.000 0.468 73 G N 2.219 111.184 108.800 0.275 0.000 2.232 73 G HA2 -0.272 3.691 3.960 0.005 0.000 0.226 73 G HA3 -0.272 3.691 3.960 0.005 0.000 0.226 73 G C 0.268 175.235 174.900 0.111 0.000 0.996 73 G CA -0.095 45.156 45.100 0.252 0.000 0.626 73 G HN 0.458 nan 8.290 nan 0.000 0.509 74 Q N 0.370 120.225 119.800 0.091 0.000 2.316 74 Q HA 0.688 5.032 4.340 0.005 0.000 0.215 74 Q C -0.124 175.866 176.000 -0.017 0.000 1.020 74 Q CA 0.141 55.973 55.803 0.048 0.000 0.970 74 Q CB 1.178 29.961 28.738 0.076 0.000 1.187 74 Q HN 0.314 nan 8.270 nan 0.000 0.546 75 S N -0.154 115.533 115.700 -0.021 0.000 2.638 75 S HA 0.662 5.135 4.470 0.005 0.000 0.302 75 S C -0.766 173.811 174.600 -0.037 0.000 1.096 75 S CA -0.881 57.291 58.200 -0.047 0.000 0.953 75 S CB 1.714 64.887 63.200 -0.045 0.000 1.107 75 S HN 0.467 nan 8.310 nan 0.000 0.503 76 V N -0.976 118.926 119.914 -0.021 0.000 2.960 76 V HA 1.002 5.125 4.120 0.005 0.000 0.315 76 V C 0.277 176.415 176.094 0.074 0.000 1.087 76 V CA -0.931 61.381 62.300 0.021 0.000 0.982 76 V CB 1.223 33.055 31.823 0.015 0.000 1.039 76 V HN 0.939 nan 8.190 nan 0.000 0.437 77 G N 0.768 109.617 108.800 0.081 0.000 2.367 77 G HA2 0.600 4.563 3.960 0.005 0.000 0.314 77 G HA3 0.600 4.563 3.960 0.005 0.000 0.314 77 G C -0.986 173.995 174.900 0.134 0.000 1.130 77 G CA -0.626 44.533 45.100 0.098 0.000 0.864 77 G HN 0.891 nan 8.290 nan 0.000 0.486 78 V N 2.651 122.678 119.914 0.189 0.000 2.555 78 V HA 0.417 4.540 4.120 0.005 0.000 0.302 78 V C -0.185 175.966 176.094 0.094 0.000 1.038 78 V CA -0.582 61.813 62.300 0.158 0.000 0.887 78 V CB 1.755 33.703 31.823 0.208 0.000 0.991 78 V HN 0.631 nan 8.190 nan 0.000 0.434 79 I N 7.221 127.804 120.570 0.021 0.000 2.371 79 I HA 0.339 4.513 4.170 0.005 0.000 0.282 79 I C -2.202 173.796 176.117 -0.198 0.000 1.031 79 I CA -1.848 59.425 61.300 -0.046 0.000 1.180 79 I CB 1.897 39.877 38.000 -0.033 0.000 1.336 79 I HN 0.447 nan 8.210 nan 0.000 0.467 80 P HA 0.080 nan 4.420 nan 0.000 0.271 80 P C -0.767 176.107 177.300 -0.710 0.000 1.216 80 P CA -0.229 62.306 63.100 -0.940 0.000 0.776 80 P CB 0.712 32.012 31.700 -0.665 0.000 0.881 81 D N 0.749 120.484 120.400 -1.109 0.000 2.400 81 D HA 0.404 5.047 4.640 0.005 0.000 0.238 81 D C 1.225 177.452 176.300 -0.121 0.000 1.157 81 D CA 1.359 55.123 54.000 -0.393 0.000 0.889 81 D CB 0.241 40.926 40.800 -0.192 0.000 1.199 81 D HN 0.709 nan 8.370 nan 0.000 0.436 82 G N 1.108 109.867 108.800 -0.068 0.000 2.434 82 G HA2 0.051 4.014 3.960 0.005 0.000 0.671 82 G HA3 0.051 4.014 3.960 0.005 0.000 0.671 82 G C -1.315 173.395 174.900 -0.316 0.000 1.280 82 G CA -0.766 44.294 45.100 -0.067 0.000 0.975 82 G HN 0.520 nan 8.290 nan 0.000 0.510 83 E N 0.017 119.987 120.200 -0.384 0.000 2.336 83 E HA 0.583 4.936 4.350 0.005 0.000 0.267 83 E C -0.672 175.593 176.600 -0.558 0.000 0.906 83 E CA -0.819 55.277 56.400 -0.507 0.000 0.781 83 E CB 1.850 31.404 29.700 -0.242 0.000 1.261 83 E HN 0.739 nan 8.360 nan 0.000 0.436 84 D N 0.434 120.561 120.400 -0.455 0.000 2.414 84 D HA -0.051 4.593 4.640 0.005 0.000 0.251 84 D C 0.839 177.092 176.300 -0.079 0.000 1.252 84 D CA -0.599 53.295 54.000 -0.175 0.000 0.999 84 D CB 0.599 41.361 40.800 -0.063 0.000 1.093 84 D HN 0.605 nan 8.370 nan 0.000 0.515 85 K N -0.612 119.780 120.400 -0.014 0.000 2.442 85 K HA -0.148 4.176 4.320 0.005 0.000 0.199 85 K C 0.105 176.691 176.600 -0.023 0.000 1.044 85 K CA 0.977 57.258 56.287 -0.009 0.000 0.941 85 K CB -0.428 32.078 32.500 0.011 0.000 0.759 85 K HN 0.261 nan 8.250 nan 0.000 0.472 86 N N 0.513 119.192 118.700 -0.035 0.000 2.273 86 N HA 0.073 4.816 4.740 0.005 0.000 0.231 86 N C 0.444 175.924 175.510 -0.050 0.000 1.134 86 N CA 0.595 53.624 53.050 -0.035 0.000 0.856 86 N CB 1.284 39.754 38.487 -0.028 0.000 1.068 86 N HN 0.502 nan 8.380 nan 0.000 0.510 87 G N 1.219 109.978 108.800 -0.069 0.000 2.189 87 G HA2 -0.334 3.629 3.960 0.005 0.000 0.267 87 G HA3 -0.334 3.629 3.960 0.005 0.000 0.267 87 G C 0.260 175.104 174.900 -0.094 0.000 0.975 87 G CA 0.597 45.650 45.100 -0.078 0.000 0.644 87 G HN 0.336 nan 8.290 nan 0.000 0.537 88 K N 0.836 121.174 120.400 -0.103 0.000 2.109 88 K HA 0.534 4.857 4.320 0.005 0.000 0.243 88 K C -2.304 174.195 176.600 -0.168 0.000 1.006 88 K CA -1.966 54.259 56.287 -0.103 0.000 0.917 88 K CB 0.961 33.419 32.500 -0.070 0.000 1.081 88 K HN -0.002 nan 8.250 nan 0.000 0.468 89 P HA 0.032 nan 4.420 nan 0.000 0.275 89 P C -0.854 176.358 177.300 -0.148 0.000 1.228 89 P CA -0.019 62.978 63.100 -0.171 0.000 0.786 89 P CB 0.429 32.074 31.700 -0.091 0.000 0.927 90 H N 1.294 120.320 119.070 -0.074 0.000 2.929 90 H HA 0.083 4.643 4.556 0.006 0.000 0.358 90 H C 0.886 176.182 175.328 -0.052 0.000 1.111 90 H CA 0.512 56.519 56.048 -0.067 0.000 1.409 90 H CB 0.398 30.101 29.762 -0.099 0.000 1.373 90 H HN 0.247 nan 8.280 nan 0.000 0.610 91 K N 2.114 122.585 120.400 0.118 0.000 2.295 91 K HA 0.079 4.402 4.320 0.005 0.000 0.270 91 K C 0.288 176.913 176.600 0.040 0.000 1.011 91 K CA -0.614 55.705 56.287 0.052 0.000 0.953 91 K CB 0.733 33.256 32.500 0.039 0.000 0.956 91 K HN 0.341 nan 8.250 nan 0.000 0.477 92 L N 0.068 121.306 121.223 0.026 0.000 2.452 92 L HA 0.387 4.730 4.340 0.005 0.000 0.267 92 L C -0.140 176.734 176.870 0.008 0.000 1.188 92 L CA -0.092 54.764 54.840 0.027 0.000 0.821 92 L CB 0.244 42.322 42.059 0.032 0.000 1.102 92 L HN 0.292 nan 8.230 nan 0.000 0.470 93 R N 2.187 122.704 120.500 0.028 0.000 2.589 93 R HA 0.739 5.082 4.340 0.005 0.000 0.293 93 R C -0.946 175.268 176.300 -0.143 0.000 0.963 93 R CA -0.531 55.532 56.100 -0.061 0.000 0.905 93 R CB 1.478 31.773 30.300 -0.008 0.000 1.144 93 R HN 0.715 nan 8.270 nan 0.000 0.459 94 L N 2.987 123.994 121.223 -0.360 0.000 2.343 94 L HA 0.515 4.858 4.340 0.005 0.000 0.275 94 L C -0.833 175.595 176.870 -0.737 0.000 1.056 94 L CA -0.587 54.048 54.840 -0.341 0.000 0.804 94 L CB 0.714 42.629 42.059 -0.241 0.000 1.203 94 L HN 0.514 nan 8.230 nan 0.000 0.440 95 Y N -0.117 120.108 120.300 -0.125 0.000 2.433 95 Y HA 0.259 4.812 4.550 0.006 0.000 0.337 95 Y C 0.120 175.936 175.900 -0.140 0.000 1.026 95 Y CA -0.708 57.303 58.100 -0.147 0.000 1.037 95 Y CB 2.214 40.622 38.460 -0.086 0.000 1.245 95 Y HN 0.465 nan 8.280 nan 0.000 0.443 96 S N 3.532 119.203 115.700 -0.048 0.000 2.562 96 S HA 0.349 4.822 4.470 0.005 0.000 0.281 96 S C 0.072 174.629 174.600 -0.072 0.000 1.333 96 S CA -0.501 57.660 58.200 -0.065 0.000 1.052 96 S CB 0.236 63.388 63.200 -0.081 0.000 0.884 96 S HN 0.424 nan 8.310 nan 0.000 0.506 97 I N 2.066 122.555 120.570 -0.135 0.000 2.556 97 I HA 0.128 4.301 4.170 0.005 0.000 0.284 97 I C 1.073 177.090 176.117 -0.165 0.000 1.114 97 I CA -0.115 61.051 61.300 -0.223 0.000 1.418 97 I CB 0.828 38.565 38.000 -0.438 0.000 1.394 97 I HN 0.805 nan 8.210 nan 0.000 0.552 98 A N 4.571 127.291 122.820 -0.166 0.000 2.348 98 A HA 0.198 4.521 4.320 0.005 0.000 0.224 98 A C 0.679 178.142 177.584 -0.202 0.000 1.227 98 A CA 0.011 51.965 52.037 -0.139 0.000 0.885 98 A CB -0.165 18.799 19.000 -0.060 0.000 0.933 98 A HN 0.698 nan 8.150 nan 0.000 0.506 99 S N -0.067 115.519 115.700 -0.191 0.000 2.568 99 S HA 0.629 5.102 4.470 0.005 0.000 0.302 99 S C 0.213 174.812 174.600 -0.002 0.000 1.082 99 S CA 0.046 58.109 58.200 -0.229 0.000 1.009 99 S CB 1.453 64.555 63.200 -0.164 0.000 1.069 99 S HN 0.658 nan 8.310 nan 0.000 0.500 100 S N 1.186 116.885 115.700 -0.002 0.000 2.617 100 S HA 0.535 5.008 4.470 0.005 0.000 0.259 100 S C 1.520 176.243 174.600 0.205 0.000 1.301 100 S CA -0.368 57.929 58.200 0.163 0.000 0.984 100 S CB -0.008 63.325 63.200 0.222 0.000 0.954 100 S HN 1.373 nan 8.310 nan 0.000 0.572 101 A N 0.331 123.189 122.820 0.063 0.000 1.978 101 A HA -0.004 4.319 4.320 0.005 0.000 0.220 101 A C 2.146 179.639 177.584 -0.151 0.000 1.170 101 A CA 1.415 53.297 52.037 -0.257 0.000 0.636 101 A CB -1.068 17.787 19.000 -0.241 0.000 0.810 101 A HN 0.792 nan 8.150 nan 0.000 0.448 102 L N -1.758 119.491 121.223 0.043 0.000 2.240 102 L HA 0.232 4.575 4.340 0.005 0.000 0.211 102 L C 1.380 178.314 176.870 0.107 0.000 1.106 102 L CA 0.502 55.393 54.840 0.084 0.000 0.793 102 L CB -0.799 41.350 42.059 0.149 0.000 0.927 102 L HN 0.674 nan 8.230 nan 0.000 0.446 103 G N -0.108 108.756 108.800 0.107 0.000 2.661 103 G HA2 -0.212 3.751 3.960 0.005 0.000 0.685 103 G HA3 -0.212 3.751 3.960 0.005 0.000 0.685 103 G C -0.346 174.499 174.900 -0.093 0.000 1.298 103 G CA -0.244 44.890 45.100 0.057 0.000 0.855 103 G HN 0.056 nan 8.290 nan 0.000 0.560 104 D N -0.526 119.702 120.400 -0.287 0.000 2.310 104 D HA 0.052 4.695 4.640 0.005 0.000 0.212 104 D C 1.853 177.860 176.300 -0.488 0.000 0.965 104 D CA 1.238 54.891 54.000 -0.579 0.000 0.879 104 D CB -0.086 40.273 40.800 -0.736 0.000 0.921 104 D HN 0.300 nan 8.370 nan 0.000 0.510 105 F N -0.688 119.296 119.950 0.057 0.000 2.695 105 F HA 0.297 4.827 4.527 0.005 0.000 0.303 105 F C 1.878 177.728 175.800 0.083 0.000 1.091 105 F CA 0.034 58.078 58.000 0.073 0.000 1.300 105 F CB 0.388 39.410 39.000 0.036 0.000 1.071 105 F HN -0.044 nan 8.300 nan 0.000 0.578 106 G N 1.169 110.103 108.800 0.224 0.000 2.155 106 G HA2 -0.360 3.603 3.960 0.005 0.000 0.257 106 G HA3 -0.360 3.603 3.960 0.005 0.000 0.257 106 G C 0.554 175.534 174.900 0.134 0.000 0.983 106 G CA 0.822 46.028 45.100 0.177 0.000 0.676 106 G HN 0.480 nan 8.290 nan 0.000 0.528 107 D N -1.424 119.059 120.400 0.139 0.000 2.431 107 D HA 0.502 5.145 4.640 0.005 0.000 0.213 107 D C 1.492 177.818 176.300 0.042 0.000 1.130 107 D CA 0.710 54.756 54.000 0.077 0.000 0.834 107 D CB -0.337 40.499 40.800 0.061 0.000 0.985 107 D HN 1.541 nan 8.370 nan 0.000 0.504 108 A N 0.308 123.159 122.820 0.053 0.000 2.899 108 A HA -0.289 4.035 4.320 0.005 0.000 0.257 108 A C 1.114 178.663 177.584 -0.058 0.000 1.335 108 A CA 1.487 53.532 52.037 0.014 0.000 0.924 108 A CB -2.434 16.565 19.000 -0.002 0.000 1.105 108 A HN 0.393 nan 8.150 nan 0.000 0.765 109 K N -0.254 120.079 120.400 -0.112 0.000 2.402 109 K HA 0.223 4.546 4.320 0.005 0.000 0.204 109 K C 0.496 176.787 176.600 -0.516 0.000 1.056 109 K CA 0.738 56.793 56.287 -0.386 0.000 1.069 109 K CB 0.704 33.081 32.500 -0.205 0.000 0.888 109 K HN 0.903 nan 8.250 nan 0.000 0.546 110 S N -0.495 115.153 115.700 -0.086 0.000 2.638 110 S HA 0.628 5.101 4.470 0.005 0.000 0.302 110 S C -0.847 173.989 174.600 0.394 0.000 1.096 110 S CA -0.759 57.532 58.200 0.152 0.000 0.953 110 S CB 2.378 65.739 63.200 0.268 0.000 1.107 110 S HN -0.096 nan 8.310 nan 0.000 0.503 111 V N 1.086 121.195 119.914 0.326 0.000 2.760 111 V HA 0.773 4.896 4.120 0.005 0.000 0.309 111 V C -1.146 174.869 176.094 -0.132 0.000 1.077 111 V CA -0.237 62.145 62.300 0.136 0.000 0.910 111 V CB 2.213 34.072 31.823 0.059 0.000 1.008 111 V HN 1.136 nan 8.190 nan 0.000 0.424 112 S N 6.868 122.416 115.700 -0.254 0.000 2.513 112 S HA 0.790 5.263 4.470 0.005 0.000 0.299 112 S C -0.900 173.448 174.600 -0.419 0.000 1.087 112 S CA -0.615 57.320 58.200 -0.442 0.000 1.012 112 S CB 1.606 64.548 63.200 -0.429 0.000 1.044 112 S HN 0.660 nan 8.310 nan 0.000 0.485 113 L N 1.050 121.957 121.223 -0.526 0.000 2.333 113 L HA 0.659 5.002 4.340 0.005 0.000 0.269 113 L C -0.724 176.013 176.870 -0.223 0.000 1.010 113 L CA -0.827 53.824 54.840 -0.315 0.000 0.818 113 L CB 1.733 43.614 42.059 -0.296 0.000 1.306 113 L HN 0.664 nan 8.230 nan 0.000 0.430 114 C N 3.049 122.352 119.300 0.006 0.000 2.291 114 C HA 0.723 5.186 4.460 0.005 0.000 0.322 114 C C -0.280 174.802 174.990 0.152 0.000 1.205 114 C CA -0.284 58.834 59.018 0.167 0.000 1.495 114 C CB 0.145 28.059 27.740 0.290 0.000 2.127 114 C HN 0.537 nan 8.230 nan 0.000 0.452 115 V N 6.742 126.739 119.914 0.138 0.000 2.487 115 V HA 0.443 4.567 4.120 0.005 0.000 0.298 115 V C -0.065 176.156 176.094 0.212 0.000 1.028 115 V CA -0.649 61.742 62.300 0.152 0.000 0.860 115 V CB 1.655 33.475 31.823 -0.005 0.000 0.991 115 V HN 0.771 nan 8.190 nan 0.000 0.427 116 K N 4.262 124.795 120.400 0.222 0.000 2.201 116 K HA 0.422 4.745 4.320 0.005 0.000 0.278 116 K C 0.079 176.798 176.600 0.199 0.000 1.027 116 K CA -0.680 55.735 56.287 0.213 0.000 0.909 116 K CB 0.941 33.555 32.500 0.191 0.000 1.062 116 K HN 0.655 nan 8.250 nan 0.000 0.465 117 R N 4.225 124.849 120.500 0.207 0.000 2.347 117 R HA 0.082 4.426 4.340 0.005 0.000 0.304 117 R C -0.720 175.669 176.300 0.147 0.000 1.072 117 R CA -0.481 55.709 56.100 0.150 0.000 0.980 117 R CB 0.369 30.762 30.300 0.155 0.000 0.986 117 R HN 0.416 nan 8.270 nan 0.000 0.448 118 L N 7.135 128.445 121.223 0.144 0.000 2.257 118 L HA 0.399 4.743 4.340 0.005 0.000 0.290 118 L C -1.049 175.927 176.870 0.176 0.000 1.044 118 L CA -0.079 54.866 54.840 0.174 0.000 0.810 118 L CB 0.968 43.142 42.059 0.190 0.000 1.193 118 L HN 0.491 nan 8.230 nan 0.000 0.425 119 I N 6.796 127.474 120.570 0.179 0.000 2.466 119 I HA 0.410 4.583 4.170 0.005 0.000 0.289 119 I C -0.674 175.563 176.117 0.200 0.000 1.026 119 I CA -0.556 60.812 61.300 0.114 0.000 1.078 119 I CB 1.338 39.375 38.000 0.062 0.000 1.249 119 I HN 0.696 nan 8.210 nan 0.000 0.429 120 Y N 2.626 122.947 120.300 0.035 0.000 2.715 120 Y HA 0.827 5.381 4.550 0.007 0.000 0.331 120 Y C -0.446 175.470 175.900 0.027 0.000 1.197 120 Y CA -1.279 56.840 58.100 0.032 0.000 1.079 120 Y CB 1.016 39.495 38.460 0.032 0.000 1.298 120 Y HN 0.518 nan 8.280 nan 0.000 0.477 121 T N 0.447 115.068 114.554 0.113 0.000 2.829 121 T HA 0.509 4.862 4.350 0.005 0.000 0.280 121 T C -0.486 174.300 174.700 0.144 0.000 0.999 121 T CA -0.898 61.223 62.100 0.035 0.000 0.983 121 T CB 1.291 70.192 68.868 0.055 0.000 0.968 121 T HN 0.931 nan 8.240 nan 0.000 0.446 122 N N 1.718 120.458 118.700 0.068 0.000 2.443 122 N HA 0.113 4.856 4.740 0.005 0.000 0.294 122 N C 0.972 176.535 175.510 0.088 0.000 1.289 122 N CA -0.328 52.799 53.050 0.128 0.000 0.966 122 N CB -0.011 38.526 38.487 0.083 0.000 1.122 122 N HN 0.755 nan 8.380 nan 0.000 0.569 123 D N -1.259 119.187 120.400 0.076 0.000 2.149 123 D HA -0.194 4.449 4.640 0.005 0.000 0.198 123 D C 1.032 177.355 176.300 0.038 0.000 0.990 123 D CA 1.749 55.780 54.000 0.053 0.000 0.839 123 D CB -0.478 40.349 40.800 0.045 0.000 0.948 123 D HN 0.603 nan 8.370 nan 0.000 0.460 124 A N -0.214 122.625 122.820 0.031 0.000 2.302 124 A HA 0.489 4.812 4.320 0.005 0.000 0.219 124 A C 1.863 179.458 177.584 0.017 0.000 1.243 124 A CA 0.771 52.821 52.037 0.021 0.000 0.856 124 A CB -0.461 18.548 19.000 0.015 0.000 0.893 124 A HN 0.508 nan 8.150 nan 0.000 0.491 125 G N -0.522 108.292 108.800 0.023 0.000 2.162 125 G HA2 -0.263 3.700 3.960 0.005 0.000 0.260 125 G HA3 -0.263 3.700 3.960 0.005 0.000 0.260 125 G C -0.076 174.827 174.900 0.005 0.000 0.976 125 G CA 0.465 45.576 45.100 0.019 0.000 0.655 125 G HN 0.646 nan 8.290 nan 0.000 0.533 126 E N 0.824 121.021 120.200 -0.005 0.000 2.331 126 E HA 0.462 4.815 4.350 0.005 0.000 0.272 126 E C 0.198 176.761 176.600 -0.061 0.000 1.036 126 E CA -0.065 56.319 56.400 -0.026 0.000 0.864 126 E CB 0.737 30.421 29.700 -0.027 0.000 1.035 126 E HN 0.113 nan 8.360 nan 0.000 0.408 127 T N 3.706 118.217 114.554 -0.072 0.000 2.814 127 T HA 0.238 4.591 4.350 0.005 0.000 0.297 127 T C -0.081 174.503 174.700 -0.192 0.000 0.956 127 T CA -0.260 61.770 62.100 -0.116 0.000 1.123 127 T CB 0.152 68.976 68.868 -0.074 0.000 0.902 127 T HN 0.205 nan 8.240 nan 0.000 0.528 128 I N 3.552 123.902 120.570 -0.366 0.000 2.465 128 I HA 0.388 4.561 4.170 0.005 0.000 0.291 128 I C 0.234 176.075 176.117 -0.460 0.000 1.014 128 I CA -1.050 59.959 61.300 -0.486 0.000 1.093 128 I CB 1.760 39.261 38.000 -0.832 0.000 1.267 128 I HN 0.459 nan 8.210 nan 0.000 0.431 129 K N 3.835 124.102 120.400 -0.222 0.000 2.183 129 K HA 0.518 4.841 4.320 0.005 0.000 0.274 129 K C 0.430 177.021 176.600 -0.015 0.000 1.009 129 K CA -0.513 55.721 56.287 -0.087 0.000 0.888 129 K CB 1.950 34.423 32.500 -0.044 0.000 1.078 129 K HN 0.831 nan 8.250 nan 0.000 0.459 130 G N 1.272 110.128 108.800 0.092 0.000 2.442 130 G HA2 0.150 4.113 3.960 0.005 0.000 0.249 130 G HA3 0.150 4.113 3.960 0.005 0.000 0.249 130 G C 1.127 176.062 174.900 0.059 0.000 1.263 130 G CA -0.674 44.508 45.100 0.137 0.000 0.846 130 G HN 0.351 nan 8.290 nan 0.000 0.555 131 V N 1.602 121.523 119.914 0.013 0.000 2.223 131 V HA -0.235 3.888 4.120 0.005 0.000 0.244 131 V C 2.913 178.986 176.094 -0.034 0.000 1.045 131 V CA 2.197 64.451 62.300 -0.077 0.000 1.000 131 V CB -0.871 30.799 31.823 -0.255 0.000 0.635 131 V HN 0.870 nan 8.190 nan 0.000 0.445 132 C N 0.674 119.975 119.300 0.001 0.000 2.446 132 C HA -0.112 4.351 4.460 0.005 0.000 0.277 132 C C 3.379 178.472 174.990 0.171 0.000 1.275 132 C CA 1.296 60.378 59.018 0.108 0.000 1.727 132 C CB -1.067 26.773 27.740 0.168 0.000 2.010 132 C HN 0.813 nan 8.230 nan 0.000 0.486 133 S N 1.264 117.057 115.700 0.155 0.000 2.370 133 S HA -0.202 4.272 4.470 0.005 0.000 0.226 133 S C 1.570 176.185 174.600 0.024 0.000 1.033 133 S CA 1.903 60.169 58.200 0.111 0.000 1.011 133 S CB -0.828 62.460 63.200 0.147 0.000 0.852 133 S HN 0.746 nan 8.310 nan 0.000 0.457 134 N N 0.723 119.444 118.700 0.035 0.000 2.270 134 N HA -0.009 4.735 4.740 0.005 0.000 0.181 134 N C 1.493 176.978 175.510 -0.041 0.000 1.016 134 N CA 1.253 54.287 53.050 -0.026 0.000 0.870 134 N CB -0.364 38.117 38.487 -0.009 0.000 0.979 134 N HN 0.543 nan 8.380 nan 0.000 0.431 135 F N 2.362 122.243 119.950 -0.113 0.000 2.075 135 F HA -0.068 4.462 4.527 0.004 0.000 0.297 135 F C 2.117 177.831 175.800 -0.143 0.000 1.113 135 F CA 1.076 59.006 58.000 -0.117 0.000 1.218 135 F CB -0.465 38.476 39.000 -0.098 0.000 0.984 135 F HN -0.135 nan 8.300 nan 0.000 0.472 136 L N -0.428 120.668 121.223 -0.212 0.000 2.017 136 L HA -0.263 4.080 4.340 0.005 0.000 0.208 136 L C 2.540 179.176 176.870 -0.390 0.000 1.073 136 L CA 1.364 55.999 54.840 -0.343 0.000 0.745 136 L CB -1.048 40.894 42.059 -0.195 0.000 0.894 136 L HN 0.256 nan 8.230 nan 0.000 0.432 137 C N -0.329 118.723 119.300 -0.414 0.000 2.449 137 C HA -0.088 4.375 4.460 0.005 0.000 0.283 137 C C 1.908 176.350 174.990 -0.914 0.000 1.453 137 C CA 0.322 58.868 59.018 -0.786 0.000 1.779 137 C CB -0.975 26.239 27.740 -0.877 0.000 1.779 137 C HN 0.494 nan 8.230 nan 0.000 0.546 138 D N 0.212 120.273 120.400 -0.565 0.000 2.360 138 D HA 0.172 4.816 4.640 0.005 0.000 0.210 138 D C 0.703 176.775 176.300 -0.379 0.000 1.047 138 D CA 0.112 53.844 54.000 -0.448 0.000 0.854 138 D CB -0.047 40.586 40.800 -0.279 0.000 0.936 138 D HN 0.417 nan 8.370 nan 0.000 0.514 139 L N 1.273 122.244 121.223 -0.421 0.000 2.529 139 L HA -0.029 4.314 4.340 0.005 0.000 0.287 139 L C 0.918 177.679 176.870 -0.182 0.000 1.241 139 L CA 0.589 55.234 54.840 -0.326 0.000 0.857 139 L CB 0.413 42.283 42.059 -0.315 0.000 1.113 139 L HN -0.315 nan 8.230 nan 0.000 0.504 140 K N 2.827 123.152 120.400 -0.125 0.000 2.259 140 K HA 0.441 4.764 4.320 0.005 0.000 0.252 140 K C -2.414 174.173 176.600 -0.022 0.000 0.936 140 K CA -2.093 54.161 56.287 -0.055 0.000 0.810 140 K CB 1.558 34.029 32.500 -0.049 0.000 1.143 140 K HN 0.153 nan 8.250 nan 0.000 0.427 141 P HA -0.034 nan 4.420 nan 0.000 0.261 141 P C 0.707 178.011 177.300 0.007 0.000 1.183 141 P CA 1.044 64.161 63.100 0.029 0.000 0.761 141 P CB 0.305 32.028 31.700 0.037 0.000 0.785 142 G N 1.979 110.783 108.800 0.006 0.000 2.254 142 G HA2 -0.154 3.810 3.960 0.005 0.000 0.225 142 G HA3 -0.154 3.810 3.960 0.005 0.000 0.225 142 G C 0.442 175.321 174.900 -0.034 0.000 1.003 142 G CA -0.032 45.062 45.100 -0.011 0.000 0.622 142 G HN 0.837 nan 8.290 nan 0.000 0.507 143 A N 0.519 123.308 122.820 -0.051 0.000 2.425 143 A HA 0.596 4.919 4.320 0.005 0.000 0.242 143 A C 0.476 177.993 177.584 -0.111 0.000 1.077 143 A CA 0.336 52.323 52.037 -0.083 0.000 0.781 143 A CB 0.285 19.210 19.000 -0.125 0.000 1.020 143 A HN 0.451 nan 8.150 nan 0.000 0.494 144 E N -0.520 119.617 120.200 -0.105 0.000 2.283 144 E HA 0.513 4.867 4.350 0.005 0.000 0.267 144 E C -1.091 175.414 176.600 -0.158 0.000 1.045 144 E CA -0.514 55.805 56.400 -0.135 0.000 0.884 144 E CB 1.866 31.506 29.700 -0.100 0.000 1.106 144 E HN 0.446 nan 8.360 nan 0.000 0.408 145 V N 1.504 121.279 119.914 -0.231 0.000 2.969 145 V HA 0.252 4.376 4.120 0.005 0.000 0.304 145 V C -1.698 174.282 176.094 -0.190 0.000 1.192 145 V CA -0.797 61.377 62.300 -0.211 0.000 0.962 145 V CB 1.995 33.485 31.823 -0.555 0.000 1.045 145 V HN 0.546 nan 8.190 nan 0.000 0.428 146 K N 6.634 126.976 120.400 -0.096 0.000 2.248 146 K HA 0.691 5.014 4.320 0.005 0.000 0.281 146 K C -1.195 175.380 176.600 -0.043 0.000 1.054 146 K CA -0.311 55.921 56.287 -0.091 0.000 0.903 146 K CB 1.450 33.909 32.500 -0.069 0.000 1.077 146 K HN 0.546 nan 8.250 nan 0.000 0.474 147 L N 1.821 123.029 121.223 -0.024 0.000 2.354 147 L HA 0.503 4.846 4.340 0.005 0.000 0.269 147 L C 0.287 177.199 176.870 0.069 0.000 1.005 147 L CA -0.780 54.080 54.840 0.033 0.000 0.819 147 L CB 2.160 44.250 42.059 0.053 0.000 1.311 147 L HN 0.746 nan 8.230 nan 0.000 0.423 148 T N -1.457 113.159 114.554 0.102 0.000 2.888 148 T HA 0.957 5.310 4.350 0.005 0.000 0.288 148 T C 0.038 174.827 174.700 0.149 0.000 1.063 148 T CA -0.126 62.072 62.100 0.162 0.000 1.010 148 T CB 2.123 71.067 68.868 0.126 0.000 1.214 148 T HN 1.191 nan 8.240 nan 0.000 0.533 149 G N 0.812 109.714 108.800 0.168 0.000 2.384 149 G HA2 0.164 4.127 3.960 0.005 0.000 0.204 149 G HA3 0.164 4.127 3.960 0.005 0.000 0.204 149 G C -3.216 171.775 174.900 0.152 0.000 1.237 149 G CA -0.527 44.644 45.100 0.119 0.000 1.060 149 G HN 0.860 nan 8.290 nan 0.000 0.514 150 P HA 0.521 nan 4.420 nan 0.000 0.272 150 P C -0.252 177.083 177.300 0.057 0.000 1.230 150 P CA -0.307 62.839 63.100 0.077 0.000 0.788 150 P CB 1.220 32.983 31.700 0.103 0.000 0.949 151 V N 0.876 120.813 119.914 0.039 0.000 2.769 151 V HA 0.878 5.001 4.120 0.005 0.000 0.312 151 V C 0.368 176.480 176.094 0.031 0.000 1.061 151 V CA 0.082 62.400 62.300 0.031 0.000 0.931 151 V CB 1.186 33.019 31.823 0.017 0.000 1.010 151 V HN 1.010 nan 8.190 nan 0.000 0.433 152 G N 3.227 112.047 108.800 0.033 0.000 2.697 152 G HA2 0.011 3.974 3.960 0.005 0.000 0.684 152 G HA3 0.011 3.974 3.960 0.005 0.000 0.684 152 G C -0.604 174.328 174.900 0.052 0.000 1.274 152 G CA -0.149 44.977 45.100 0.042 0.000 0.806 152 G HN 0.700 nan 8.290 nan 0.000 0.644 153 K N 0.228 120.663 120.400 0.059 0.000 2.574 153 K HA 0.144 4.467 4.320 0.005 0.000 0.215 153 K C 1.713 178.370 176.600 0.096 0.000 1.485 153 K CA 0.442 56.769 56.287 0.067 0.000 1.006 153 K CB 0.667 33.197 32.500 0.049 0.000 1.254 153 K HN 0.417 nan 8.250 nan 0.000 0.580 154 E N 1.341 121.600 120.200 0.098 0.000 2.097 154 E HA -0.117 4.237 4.350 0.005 0.000 0.196 154 E C 1.171 177.897 176.600 0.209 0.000 1.000 154 E CA 1.508 57.980 56.400 0.121 0.000 0.804 154 E CB 0.153 29.911 29.700 0.097 0.000 0.740 154 E HN 0.062 nan 8.360 nan 0.000 0.454 155 M N 0.753 120.498 119.600 0.241 0.000 2.551 155 M HA 0.218 4.701 4.480 0.005 0.000 0.252 155 M C -0.267 176.290 176.300 0.428 0.000 1.219 155 M CA -0.048 55.494 55.300 0.403 0.000 0.978 155 M CB -0.397 32.364 32.600 0.268 0.000 1.533 155 M HN 0.017 nan 8.290 nan 0.000 0.474 156 L N 0.473 121.865 121.223 0.281 0.000 2.464 156 L HA 0.281 4.624 4.340 0.005 0.000 0.264 156 L C 0.762 177.643 176.870 0.019 0.000 1.199 156 L CA -0.173 54.739 54.840 0.119 0.000 0.818 156 L CB 0.413 42.498 42.059 0.043 0.000 1.102 156 L HN 0.213 nan 8.230 nan 0.000 0.473 157 M N 2.009 121.385 119.600 -0.374 0.000 2.226 157 M HA 0.234 4.717 4.480 0.005 0.000 0.324 157 M C -2.160 173.959 176.300 -0.302 0.000 1.112 157 M CA -1.452 53.467 55.300 -0.635 0.000 1.176 157 M CB 0.331 32.392 32.600 -0.897 0.000 1.430 157 M HN 0.259 nan 8.290 nan 0.000 0.462 158 P HA 0.148 nan 4.420 nan 0.000 0.274 158 P C -0.556 176.617 177.300 -0.211 0.000 1.231 158 P CA -0.093 62.788 63.100 -0.365 0.000 0.790 158 P CB 0.564 31.774 31.700 -0.817 0.000 0.951 159 K N 0.183 120.508 120.400 -0.125 0.000 2.097 159 K HA -0.092 4.231 4.320 0.005 0.000 0.205 159 K C 0.694 177.325 176.600 0.051 0.000 1.050 159 K CA 0.939 57.209 56.287 -0.028 0.000 0.938 159 K CB -0.261 32.239 32.500 0.001 0.000 0.718 159 K HN 0.534 nan 8.250 nan 0.000 0.442 160 D N 1.432 121.848 120.400 0.028 0.000 2.389 160 D HA -0.021 4.622 4.640 0.005 0.000 0.263 160 D C -1.752 174.623 176.300 0.125 0.000 1.255 160 D CA -1.777 52.273 54.000 0.084 0.000 0.914 160 D CB 1.143 42.020 40.800 0.128 0.000 1.116 160 D HN 0.010 nan 8.370 nan 0.000 0.502 161 P HA -0.007 nan 4.420 nan 0.000 0.242 161 P C -0.246 176.962 177.300 -0.155 0.000 1.197 161 P CA 0.531 63.610 63.100 -0.035 0.000 0.765 161 P CB 0.177 31.707 31.700 -0.284 0.000 0.936 162 N N -0.478 118.170 118.700 -0.087 0.000 2.275 162 N HA 0.276 5.019 4.740 0.005 0.000 0.236 162 N C 0.235 175.739 175.510 -0.010 0.000 1.154 162 N CA -0.380 52.569 53.050 -0.168 0.000 0.866 162 N CB 0.377 38.798 38.487 -0.109 0.000 1.093 162 N HN 0.039 nan 8.380 nan 0.000 0.515 163 A N 0.366 123.286 122.820 0.166 0.000 2.406 163 A HA 0.261 4.584 4.320 0.005 0.000 0.243 163 A C 0.408 178.212 177.584 0.367 0.000 1.082 163 A CA 0.315 52.553 52.037 0.334 0.000 0.786 163 A CB 0.249 19.493 19.000 0.408 0.000 1.029 163 A HN 0.133 nan 8.150 nan 0.000 0.495 164 T N 2.151 116.928 114.554 0.371 0.000 2.733 164 T HA 0.500 4.853 4.350 0.005 0.000 0.294 164 T C -0.207 174.752 174.700 0.431 0.000 0.956 164 T CA 0.286 62.596 62.100 0.351 0.000 0.987 164 T CB -0.182 68.837 68.868 0.251 0.000 0.920 164 T HN 0.384 nan 8.240 nan 0.000 0.470 165 I N 4.808 125.636 120.570 0.430 0.000 2.382 165 I HA 0.451 4.624 4.170 0.005 0.000 0.286 165 I C -0.373 175.929 176.117 0.309 0.000 1.002 165 I CA -0.745 60.790 61.300 0.392 0.000 1.135 165 I CB 1.441 39.614 38.000 0.289 0.000 1.288 165 I HN 0.446 nan 8.210 nan 0.000 0.448 166 I N 6.868 127.589 120.570 0.252 0.000 2.354 166 I HA 0.410 4.583 4.170 0.005 0.000 0.292 166 I C -0.322 175.770 176.117 -0.043 0.000 0.989 166 I CA -0.273 61.099 61.300 0.119 0.000 1.188 166 I CB 1.432 39.470 38.000 0.063 0.000 1.342 166 I HN 0.449 nan 8.210 nan 0.000 0.457 167 M N 7.556 127.024 119.600 -0.220 0.000 2.190 167 M HA 0.495 4.978 4.480 0.005 0.000 0.312 167 M C -1.193 174.816 176.300 -0.485 0.000 0.990 167 M CA -0.377 54.501 55.300 -0.704 0.000 0.927 167 M CB 1.787 33.669 32.600 -1.198 0.000 1.571 167 M HN 0.349 nan 8.290 nan 0.000 0.427 168 L N 3.210 124.226 121.223 -0.346 0.000 2.324 168 L HA 0.775 5.118 4.340 0.005 0.000 0.274 168 L C 0.176 177.161 176.870 0.191 0.000 1.012 168 L CA -0.607 54.197 54.840 -0.061 0.000 0.859 168 L CB 1.279 43.260 42.059 -0.131 0.000 1.224 168 L HN 0.802 nan 8.230 nan 0.000 0.429 169 G N 0.877 109.849 108.800 0.287 0.000 2.481 169 G HA2 0.730 4.693 3.960 0.005 0.000 0.315 169 G HA3 0.730 4.693 3.960 0.005 0.000 0.315 169 G C -0.712 174.318 174.900 0.216 0.000 1.231 169 G CA -0.444 44.875 45.100 0.365 0.000 0.968 169 G HN 0.372 nan 8.290 nan 0.000 0.482 170 T N -1.254 113.387 114.554 0.145 0.000 2.848 170 T HA 0.693 5.046 4.350 0.005 0.000 0.285 170 T C 1.027 175.793 174.700 0.111 0.000 0.995 170 T CA 0.453 62.625 62.100 0.120 0.000 0.970 170 T CB 1.399 70.309 68.868 0.070 0.000 0.976 170 T HN 2.257 nan 8.240 nan 0.000 0.441 171 G N 3.287 112.170 108.800 0.139 0.000 2.622 171 G HA2 -0.405 3.558 3.960 0.005 0.000 0.307 171 G HA3 -0.405 3.558 3.960 0.005 0.000 0.307 171 G C 1.220 176.222 174.900 0.170 0.000 1.226 171 G CA 1.520 46.702 45.100 0.138 0.000 0.997 171 G HN 1.931 nan 8.290 nan 0.000 0.551 172 T N -0.680 113.985 114.554 0.186 0.000 3.098 172 T HA 0.264 4.617 4.350 0.005 0.000 0.266 172 T C 2.276 177.101 174.700 0.209 0.000 1.145 172 T CA 1.502 63.740 62.100 0.230 0.000 1.092 172 T CB -0.348 68.683 68.868 0.273 0.000 0.908 172 T HN 1.722 nan 8.240 nan 0.000 0.526 173 G N 1.046 109.936 108.800 0.150 0.000 2.708 173 G HA2 0.018 3.981 3.960 0.005 0.000 0.210 173 G HA3 0.018 3.981 3.960 0.005 0.000 0.210 173 G C 1.170 176.035 174.900 -0.058 0.000 1.141 173 G CA 0.162 45.287 45.100 0.043 0.000 0.788 173 G HN 0.529 nan 8.290 nan 0.000 0.531 174 I N 1.277 121.920 120.570 0.121 0.000 2.756 174 I HA 0.104 4.277 4.170 0.005 0.000 0.262 174 I C 2.705 178.850 176.117 0.048 0.000 1.225 174 I CA 0.464 61.892 61.300 0.214 0.000 1.472 174 I CB -0.205 38.068 38.000 0.455 0.000 1.094 174 I HN 0.155 nan 8.210 nan 0.000 0.454 175 A N 2.052 124.872 122.820 -0.000 0.000 1.873 175 A HA -0.117 4.206 4.320 0.005 0.000 0.218 175 A C 0.005 177.468 177.584 -0.201 0.000 1.193 175 A CA 2.150 54.164 52.037 -0.038 0.000 0.629 175 A CB -2.247 16.754 19.000 0.003 0.000 0.826 175 A HN 0.433 nan 8.150 nan 0.000 0.447 176 P HA -0.048 nan 4.420 nan 0.000 0.229 176 P C 0.806 177.758 177.300 -0.580 0.000 1.160 176 P CA 0.672 63.480 63.100 -0.487 0.000 0.777 176 P CB -0.178 31.150 31.700 -0.621 0.000 0.814 177 F N 0.428 120.160 119.950 -0.362 0.000 2.367 177 F HA 0.140 4.669 4.527 0.004 0.000 0.298 177 F C 2.722 178.499 175.800 -0.038 0.000 1.094 177 F CA 0.075 57.849 58.000 -0.376 0.000 1.409 177 F CB -1.340 37.524 39.000 -0.227 0.000 1.064 177 F HN -0.136 nan 8.300 nan 0.000 0.528 178 R N -0.032 120.594 120.500 0.210 0.000 2.096 178 R HA -0.158 4.185 4.340 0.005 0.000 0.235 178 R C 2.516 178.949 176.300 0.222 0.000 1.127 178 R CA 1.510 57.765 56.100 0.259 0.000 0.968 178 R CB -0.448 29.829 30.300 -0.037 0.000 0.861 178 R HN 0.208 nan 8.270 nan 0.000 0.440 179 S N -0.214 115.548 115.700 0.104 0.000 2.353 179 S HA -0.143 4.330 4.470 0.005 0.000 0.222 179 S C 1.703 176.484 174.600 0.302 0.000 1.035 179 S CA 1.289 59.582 58.200 0.154 0.000 1.025 179 S CB -0.321 62.961 63.200 0.136 0.000 0.902 179 S HN 0.342 nan 8.310 nan 0.000 0.440 180 F N 1.805 121.761 119.950 0.010 0.000 2.046 180 F HA -0.039 4.492 4.527 0.007 0.000 0.297 180 F C 2.227 177.957 175.800 -0.116 0.000 1.123 180 F CA 0.819 58.763 58.000 -0.093 0.000 1.199 180 F CB -1.315 37.607 39.000 -0.130 0.000 0.972 180 F HN 0.206 nan 8.300 nan 0.000 0.474 181 L N -2.448 118.887 121.223 0.187 0.000 2.131 181 L HA -0.232 4.111 4.340 0.005 0.000 0.210 181 L C 2.356 179.195 176.870 -0.052 0.000 1.092 181 L CA 1.073 55.913 54.840 -0.002 0.000 0.759 181 L CB -0.758 41.336 42.059 0.057 0.000 0.903 181 L HN 0.165 nan 8.230 nan 0.000 0.435 182 W N 0.756 122.008 121.300 -0.080 0.000 2.358 182 W HA -0.191 4.471 4.660 0.005 0.000 0.303 182 W C 2.791 179.326 176.519 0.027 0.000 1.208 182 W CA 1.507 58.837 57.345 -0.027 0.000 1.274 182 W CB -0.205 29.307 29.460 0.087 0.000 1.138 182 W HN 0.039 nan 8.180 nan 0.000 0.515 183 K N -0.223 120.306 120.400 0.215 0.000 2.057 183 K HA -0.210 4.113 4.320 0.005 0.000 0.207 183 K C 1.924 178.551 176.600 0.043 0.000 1.049 183 K CA 1.804 58.169 56.287 0.131 0.000 0.931 183 K CB -0.387 32.066 32.500 -0.079 0.000 0.714 183 K HN 0.105 nan 8.250 nan 0.000 0.440 184 M N -0.759 118.720 119.600 -0.201 0.000 2.132 184 M HA -0.079 4.404 4.480 0.005 0.000 0.263 184 M C 1.180 177.151 176.300 -0.547 0.000 1.065 184 M CA 1.574 56.575 55.300 -0.498 0.000 1.122 184 M CB 0.086 31.932 32.600 -1.257 0.000 1.365 184 M HN 0.093 nan 8.290 nan 0.000 0.411 185 F N -3.104 116.768 119.950 -0.130 0.000 2.752 185 F HA 0.201 4.731 4.527 0.005 0.000 0.310 185 F C 1.223 176.995 175.800 -0.046 0.000 1.097 185 F CA -0.043 57.852 58.000 -0.175 0.000 1.238 185 F CB 0.236 38.978 39.000 -0.429 0.000 1.061 185 F HN -0.057 nan 8.300 nan 0.000 0.591 186 F N 0.568 120.491 119.950 -0.046 0.000 2.678 186 F HA 0.306 4.836 4.527 0.005 0.000 0.305 186 F C 0.377 176.135 175.800 -0.071 0.000 1.090 186 F CA -0.476 57.413 58.000 -0.185 0.000 1.272 186 F CB -0.341 38.287 39.000 -0.620 0.000 1.060 186 F HN -0.109 nan 8.300 nan 0.000 0.576 187 E N 0.067 120.387 120.200 0.199 0.000 2.312 187 E HA 0.371 4.725 4.350 0.005 0.000 0.267 187 E C -0.504 176.117 176.600 0.035 0.000 0.894 187 E CA -1.082 55.381 56.400 0.104 0.000 0.773 187 E CB 1.837 31.625 29.700 0.147 0.000 1.241 187 E HN -0.285 nan 8.360 nan 0.000 0.432 188 K N 2.294 122.622 120.400 -0.120 0.000 2.263 188 K HA 0.389 4.712 4.320 0.005 0.000 0.272 188 K C -0.730 175.687 176.600 -0.306 0.000 1.033 188 K CA -0.378 55.843 56.287 -0.111 0.000 0.884 188 K CB 0.735 33.197 32.500 -0.062 0.000 1.107 188 K HN 0.498 nan 8.250 nan 0.000 0.460 189 H N 1.232 120.353 119.070 0.085 0.000 2.622 189 H HA 0.192 4.752 4.556 0.005 0.000 0.363 189 H C 0.274 175.644 175.328 0.070 0.000 1.151 189 H CA -0.537 55.562 56.048 0.085 0.000 1.184 189 H CB 2.041 31.881 29.762 0.130 0.000 1.643 189 H HN 0.472 nan 8.280 nan 0.000 0.531 190 D N 0.398 120.895 120.400 0.162 0.000 2.183 190 D HA -0.090 4.553 4.640 0.005 0.000 0.203 190 D C 0.175 176.540 176.300 0.108 0.000 0.969 190 D CA 1.230 55.290 54.000 0.100 0.000 0.842 190 D CB 0.396 41.240 40.800 0.074 0.000 0.957 190 D HN 0.528 nan 8.370 nan 0.000 0.484 191 D N -1.257 119.233 120.400 0.151 0.000 2.535 191 D HA 0.033 4.676 4.640 0.005 0.000 0.229 191 D C -0.503 175.909 176.300 0.186 0.000 1.238 191 D CA -0.286 53.788 54.000 0.123 0.000 0.824 191 D CB 0.815 41.670 40.800 0.093 0.000 1.045 191 D HN 0.181 nan 8.370 nan 0.000 0.500 192 Y N 1.265 121.598 120.300 0.054 0.000 2.362 192 Y HA 0.370 4.923 4.550 0.005 0.000 0.326 192 Y C -1.582 174.355 175.900 0.061 0.000 1.083 192 Y CA -0.993 57.120 58.100 0.022 0.000 1.073 192 Y CB 1.523 39.947 38.460 -0.060 0.000 1.211 192 Y HN -0.364 nan 8.280 nan 0.000 0.433 193 K N 6.898 127.002 120.400 -0.494 0.000 2.640 193 K HA 0.331 4.654 4.320 0.005 0.000 0.245 193 K C -2.003 174.287 176.600 -0.518 0.000 0.962 193 K CA -0.643 55.434 56.287 -0.349 0.000 0.896 193 K CB 0.305 32.714 32.500 -0.151 0.000 1.147 193 K HN 0.506 nan 8.250 nan 0.000 0.445 194 F N 3.882 123.448 119.950 -0.641 0.000 2.495 194 F HA 0.282 4.812 4.527 0.006 0.000 0.365 194 F C 0.674 176.344 175.800 -0.217 0.000 1.090 194 F CA 0.530 58.245 58.000 -0.475 0.000 1.235 194 F CB 0.553 39.329 39.000 -0.373 0.000 1.119 194 F HN 0.762 nan 8.300 nan 0.000 0.562 195 N N 2.956 121.115 118.700 -0.903 0.000 2.184 195 N HA 0.157 4.900 4.740 0.005 0.000 0.234 195 N C 0.559 175.629 175.510 -0.734 0.000 1.282 195 N CA 0.017 52.696 53.050 -0.619 0.000 0.877 195 N CB 0.455 38.740 38.487 -0.336 0.000 1.184 195 N HN 0.817 nan 8.380 nan 0.000 0.510 196 G N 0.695 108.644 108.800 -1.419 0.000 2.829 196 G HA2 0.423 4.386 3.960 0.005 0.000 0.173 196 G HA3 0.423 4.386 3.960 0.005 0.000 0.173 196 G C -0.775 173.980 174.900 -0.241 0.000 1.476 196 G CA -0.177 44.529 45.100 -0.658 0.000 1.072 196 G HN 0.099 nan 8.290 nan 0.000 0.577 197 L N -0.177 121.163 121.223 0.195 0.000 2.376 197 L HA 0.778 5.122 4.340 0.005 0.000 0.275 197 L C -0.075 177.111 176.870 0.526 0.000 0.987 197 L CA -0.597 54.438 54.840 0.324 0.000 0.828 197 L CB 1.439 43.593 42.059 0.157 0.000 1.249 197 L HN 0.655 nan 8.230 nan 0.000 0.409 198 A N 4.442 127.623 122.820 0.602 0.000 2.304 198 A HA 0.723 5.047 4.320 0.005 0.000 0.323 198 A C -1.815 176.029 177.584 0.433 0.000 1.195 198 A CA -0.404 51.933 52.037 0.501 0.000 0.826 198 A CB 0.707 20.010 19.000 0.506 0.000 1.184 198 A HN 0.756 nan 8.150 nan 0.000 0.496 199 W N 4.052 125.402 121.300 0.083 0.000 2.687 199 W HA 0.529 5.194 4.660 0.008 0.000 0.328 199 W C -2.241 174.155 176.519 -0.204 0.000 1.012 199 W CA -1.505 55.752 57.345 -0.147 0.000 1.262 199 W CB 1.418 30.803 29.460 -0.124 0.000 1.331 199 W HN 0.560 nan 8.180 nan 0.000 0.433 200 L N 6.465 127.681 121.223 -0.012 0.000 2.295 200 L HA 0.647 4.991 4.340 0.005 0.000 0.285 200 L C -1.507 175.127 176.870 -0.395 0.000 1.035 200 L CA -0.114 54.609 54.840 -0.194 0.000 0.806 200 L CB 0.650 42.576 42.059 -0.221 0.000 1.214 200 L HN 0.184 nan 8.230 nan 0.000 0.426 201 F N 5.820 125.617 119.950 -0.254 0.000 2.444 201 F HA 0.579 5.110 4.527 0.006 0.000 0.342 201 F C -0.555 175.210 175.800 -0.058 0.000 1.121 201 F CA -0.536 57.350 58.000 -0.190 0.000 0.997 201 F CB 1.856 40.724 39.000 -0.221 0.000 1.130 201 F HN 0.326 nan 8.300 nan 0.000 0.454 202 L N 3.520 124.863 121.223 0.200 0.000 2.372 202 L HA 0.793 5.136 4.340 0.005 0.000 0.274 202 L C -0.417 176.651 176.870 0.330 0.000 0.988 202 L CA -0.241 54.779 54.840 0.300 0.000 0.833 202 L CB 1.524 43.831 42.059 0.413 0.000 1.236 202 L HN 0.585 nan 8.230 nan 0.000 0.410 203 G N 4.959 113.915 108.800 0.259 0.000 2.335 203 G HA2 0.599 4.562 3.960 0.005 0.000 0.314 203 G HA3 0.599 4.562 3.960 0.005 0.000 0.314 203 G C -0.915 174.101 174.900 0.193 0.000 1.129 203 G CA -0.112 45.123 45.100 0.226 0.000 0.912 203 G HN 0.865 nan 8.290 nan 0.000 0.443 204 V N 0.544 120.556 119.914 0.164 0.000 3.141 204 V HA 0.752 4.875 4.120 0.005 0.000 0.312 204 V C -2.180 173.966 176.094 0.086 0.000 1.157 204 V CA -2.104 60.266 62.300 0.117 0.000 1.041 204 V CB 2.281 34.156 31.823 0.087 0.000 1.071 204 V HN 0.398 nan 8.190 nan 0.000 0.441 205 P HA 0.125 nan 4.420 nan 0.000 0.220 205 P C 0.589 177.897 177.300 0.012 0.000 1.154 205 P CA 1.382 64.509 63.100 0.045 0.000 0.830 205 P CB 0.177 31.909 31.700 0.053 0.000 0.803 206 T N -4.968 109.589 114.554 0.005 0.000 2.907 206 T HA 0.433 4.786 4.350 0.005 0.000 0.290 206 T C 1.037 175.715 174.700 -0.036 0.000 1.066 206 T CA -0.427 61.664 62.100 -0.015 0.000 1.012 206 T CB 1.344 70.204 68.868 -0.014 0.000 1.184 206 T HN -0.300 nan 8.240 nan 0.000 0.522 207 S N 0.491 116.162 115.700 -0.050 0.000 2.423 207 S HA -0.060 4.413 4.470 0.005 0.000 0.231 207 S C 2.116 176.661 174.600 -0.092 0.000 1.014 207 S CA 1.385 59.536 58.200 -0.082 0.000 0.965 207 S CB -0.582 62.576 63.200 -0.071 0.000 0.785 207 S HN 0.913 nan 8.310 nan 0.000 0.495 208 S N 0.321 115.980 115.700 -0.069 0.000 2.561 208 S HA 0.128 4.601 4.470 0.005 0.000 0.225 208 S C 1.239 175.792 174.600 -0.078 0.000 0.977 208 S CA 0.334 58.490 58.200 -0.073 0.000 0.926 208 S CB -0.021 63.145 63.200 -0.056 0.000 0.769 208 S HN 0.270 nan 8.310 nan 0.000 0.533 209 S N 1.000 116.662 115.700 -0.064 0.000 2.557 209 S HA 0.400 4.874 4.470 0.005 0.000 0.223 209 S C 0.171 174.736 174.600 -0.059 0.000 0.969 209 S CA -0.478 57.693 58.200 -0.049 0.000 0.927 209 S CB -0.160 63.036 63.200 -0.007 0.000 0.806 209 S HN 0.435 nan 8.310 nan 0.000 0.489 210 L N 2.754 123.913 121.223 -0.107 0.000 2.433 210 L HA 0.267 4.610 4.340 0.005 0.000 0.275 210 L C -0.375 176.426 176.870 -0.115 0.000 1.128 210 L CA -0.022 54.738 54.840 -0.134 0.000 0.875 210 L CB 0.314 42.178 42.059 -0.325 0.000 1.171 210 L HN 0.128 nan 8.230 nan 0.000 0.463 211 L N 5.348 126.549 121.223 -0.036 0.000 2.292 211 L HA 0.244 4.587 4.340 0.005 0.000 0.284 211 L C -0.147 176.666 176.870 -0.094 0.000 1.065 211 L CA -0.653 54.053 54.840 -0.222 0.000 0.806 211 L CB 0.361 42.306 42.059 -0.189 0.000 1.175 211 L HN 0.560 nan 8.230 nan 0.000 0.431 212 Y N 0.708 120.958 120.300 -0.083 0.000 4.409 212 Y HA -0.344 4.209 4.550 0.005 0.000 0.228 212 Y C 1.801 177.462 175.900 -0.398 0.000 1.108 212 Y CA 1.051 58.967 58.100 -0.306 0.000 1.955 212 Y CB -1.801 36.349 38.460 -0.517 0.000 1.615 212 Y HN 0.669 nan 8.280 nan 0.000 0.665 213 K N 1.248 121.659 120.400 0.017 0.000 2.113 213 K HA -0.296 4.027 4.320 0.005 0.000 0.208 213 K C 1.915 178.608 176.600 0.154 0.000 1.047 213 K CA 2.055 58.462 56.287 0.199 0.000 0.928 213 K CB -0.108 32.395 32.500 0.005 0.000 0.716 213 K HN 0.592 nan 8.250 nan 0.000 0.446 214 E N 0.643 120.869 120.200 0.044 0.000 2.153 214 E HA -0.198 4.155 4.350 0.005 0.000 0.194 214 E C 1.582 178.229 176.600 0.077 0.000 0.988 214 E CA 1.558 57.993 56.400 0.057 0.000 0.811 214 E CB 0.110 29.821 29.700 0.019 0.000 0.746 214 E HN 0.440 nan 8.360 nan 0.000 0.466 215 E N -0.803 119.401 120.200 0.007 0.000 2.107 215 E HA -0.119 4.234 4.350 0.005 0.000 0.191 215 E C 1.669 178.336 176.600 0.111 0.000 0.982 215 E CA 0.800 57.246 56.400 0.076 0.000 0.809 215 E CB -0.085 29.601 29.700 -0.023 0.000 0.756 215 E HN 0.344 nan 8.360 nan 0.000 0.459 216 F N 1.543 121.649 119.950 0.259 0.000 2.234 216 F HA -0.074 4.455 4.527 0.005 0.000 0.299 216 F C 2.242 178.206 175.800 0.273 0.000 1.087 216 F CA 0.681 58.849 58.000 0.280 0.000 1.340 216 F CB -0.374 38.879 39.000 0.421 0.000 1.031 216 F HN -0.069 nan 8.300 nan 0.000 0.500 217 E N 0.692 121.115 120.200 0.372 0.000 2.150 217 E HA -0.139 4.214 4.350 0.005 0.000 0.193 217 E C 2.050 178.758 176.600 0.181 0.000 0.985 217 E CA 0.774 57.323 56.400 0.249 0.000 0.814 217 E CB -0.245 29.571 29.700 0.192 0.000 0.752 217 E HN 0.452 nan 8.360 nan 0.000 0.466 218 K N 0.112 120.623 120.400 0.184 0.000 2.103 218 K HA 0.039 4.362 4.320 0.005 0.000 0.204 218 K C 2.249 178.940 176.600 0.151 0.000 1.052 218 K CA 0.833 57.219 56.287 0.166 0.000 0.945 218 K CB -0.096 32.535 32.500 0.218 0.000 0.722 218 K HN 0.112 nan 8.250 nan 0.000 0.443 219 M N 0.747 120.402 119.600 0.091 0.000 2.213 219 M HA -0.157 4.326 4.480 0.005 0.000 0.263 219 M C 2.163 178.372 176.300 -0.151 0.000 1.062 219 M CA 1.312 56.495 55.300 -0.195 0.000 1.105 219 M CB -0.193 32.048 32.600 -0.598 0.000 1.385 219 M HN -0.093 nan 8.290 nan 0.000 0.417 220 K N 1.067 121.547 120.400 0.134 0.000 2.057 220 K HA -0.167 4.156 4.320 0.005 0.000 0.206 220 K C 1.710 178.316 176.600 0.011 0.000 1.050 220 K CA 1.619 57.986 56.287 0.133 0.000 0.935 220 K CB -0.256 32.310 32.500 0.112 0.000 0.715 220 K HN 0.363 nan 8.250 nan 0.000 0.439 221 E N 0.192 120.408 120.200 0.026 0.000 2.118 221 E HA -0.215 4.138 4.350 0.005 0.000 0.195 221 E C 1.740 178.338 176.600 -0.003 0.000 0.992 221 E CA 1.252 57.660 56.400 0.013 0.000 0.804 221 E CB 0.057 29.775 29.700 0.029 0.000 0.741 221 E HN 0.215 nan 8.360 nan 0.000 0.458 222 K N -0.650 119.743 120.400 -0.012 0.000 2.062 222 K HA -0.011 4.312 4.320 0.005 0.000 0.205 222 K C 0.442 177.023 176.600 -0.031 0.000 1.051 222 K CA 1.069 57.352 56.287 -0.007 0.000 0.941 222 K CB 0.243 32.757 32.500 0.023 0.000 0.719 222 K HN 0.050 nan 8.250 nan 0.000 0.440 223 A N 1.397 124.145 122.820 -0.120 0.000 3.297 223 A HA 0.254 4.578 4.320 0.005 0.000 0.304 223 A C -2.179 175.358 177.584 -0.078 0.000 0.963 223 A CA -1.074 50.908 52.037 -0.091 0.000 0.935 223 A CB 0.499 19.379 19.000 -0.199 0.000 1.093 223 A HN -0.012 nan 8.150 nan 0.000 0.480 224 P HA -0.158 nan 4.420 nan 0.000 0.218 224 P C 0.368 177.634 177.300 -0.056 0.000 1.148 224 P CA 1.295 64.364 63.100 -0.053 0.000 0.822 224 P CB 0.293 31.967 31.700 -0.044 0.000 0.784 225 D N -1.069 119.313 120.400 -0.030 0.000 2.348 225 D HA 0.002 4.645 4.640 0.005 0.000 0.211 225 D C 0.850 177.154 176.300 0.007 0.000 0.998 225 D CA 0.583 54.565 54.000 -0.030 0.000 0.873 225 D CB -0.318 40.466 40.800 -0.026 0.000 0.925 225 D HN 0.284 nan 8.370 nan 0.000 0.524 226 N N -0.740 118.006 118.700 0.076 0.000 2.184 226 N HA 0.086 4.829 4.740 0.005 0.000 0.206 226 N C -0.669 175.057 175.510 0.360 0.000 1.151 226 N CA -0.159 53.026 53.050 0.225 0.000 0.878 226 N CB 0.819 39.539 38.487 0.388 0.000 1.014 226 N HN -0.048 nan 8.380 nan 0.000 0.512 227 F N 1.120 121.016 119.950 -0.090 0.000 2.561 227 F HA 0.510 5.040 4.527 0.005 0.000 0.313 227 F C -1.173 174.477 175.800 -0.249 0.000 1.126 227 F CA -1.123 56.789 58.000 -0.147 0.000 0.918 227 F CB 1.210 39.951 39.000 -0.431 0.000 1.199 227 F HN -0.295 nan 8.300 nan 0.000 0.444 228 R N 4.987 125.068 120.500 -0.700 0.000 2.637 228 R HA 0.784 5.127 4.340 0.005 0.000 0.291 228 R C -1.967 173.692 176.300 -1.068 0.000 0.963 228 R CA -1.263 54.272 56.100 -0.943 0.000 0.901 228 R CB 2.483 31.987 30.300 -1.326 0.000 1.160 228 R HN 0.590 nan 8.270 nan 0.000 0.457 229 L N 1.785 122.465 121.223 -0.905 0.000 2.438 229 L HA 0.498 4.841 4.340 0.005 0.000 0.270 229 L C -1.657 174.796 176.870 -0.696 0.000 0.972 229 L CA -0.195 54.123 54.840 -0.870 0.000 0.831 229 L CB 2.121 43.649 42.059 -0.886 0.000 1.273 229 L HN 0.570 nan 8.230 nan 0.000 0.405 230 D N 4.552 124.492 120.400 -0.767 0.000 2.936 230 D HA 0.388 5.031 4.640 0.005 0.000 0.238 230 D C -1.385 174.641 176.300 -0.457 0.000 1.248 230 D CA 0.040 53.715 54.000 -0.543 0.000 0.903 230 D CB 1.817 42.307 40.800 -0.516 0.000 1.544 230 D HN 0.193 nan 8.370 nan 0.000 0.543 231 F N 1.018 120.992 119.950 0.040 0.000 2.458 231 F HA 0.605 5.135 4.527 0.004 0.000 0.330 231 F C 0.526 176.398 175.800 0.121 0.000 1.082 231 F CA -1.012 57.041 58.000 0.089 0.000 0.995 231 F CB 1.859 40.906 39.000 0.078 0.000 1.170 231 F HN 0.261 nan 8.300 nan 0.000 0.478 232 A N 2.435 125.458 122.820 0.339 0.000 2.409 232 A HA 0.643 4.966 4.320 0.005 0.000 0.300 232 A C -1.312 176.363 177.584 0.153 0.000 1.273 232 A CA -0.532 51.636 52.037 0.219 0.000 0.774 232 A CB 0.378 19.505 19.000 0.212 0.000 1.144 232 A HN 0.496 nan 8.150 nan 0.000 0.472 233 V N 3.962 123.932 119.914 0.094 0.000 2.221 233 V HA 0.070 4.193 4.120 0.005 0.000 0.258 233 V C 1.674 177.750 176.094 -0.030 0.000 1.179 233 V CA 0.569 62.889 62.300 0.034 0.000 1.022 233 V CB -0.254 31.581 31.823 0.020 0.000 1.228 233 V HN 1.112 nan 8.190 nan 0.000 0.487 234 S N 4.301 119.953 115.700 -0.079 0.000 2.380 234 S HA -0.284 4.189 4.470 0.005 0.000 0.229 234 S C 1.682 176.173 174.600 -0.183 0.000 1.043 234 S CA 1.491 59.542 58.200 -0.248 0.000 1.038 234 S CB -0.324 62.618 63.200 -0.430 0.000 0.872 234 S HN 0.725 nan 8.310 nan 0.000 0.456 235 R N 1.054 121.501 120.500 -0.089 0.000 2.310 235 R HA 0.240 4.583 4.340 0.005 0.000 0.202 235 R C 1.226 177.498 176.300 -0.047 0.000 0.933 235 R CA 0.786 56.849 56.100 -0.061 0.000 1.054 235 R CB 0.035 30.320 30.300 -0.025 0.000 0.985 235 R HN 0.658 nan 8.270 nan 0.000 0.489 236 E N -0.557 119.615 120.200 -0.046 0.000 2.606 236 E HA 0.092 4.445 4.350 0.005 0.000 0.224 236 E C -0.246 176.339 176.600 -0.025 0.000 0.930 236 E CA 0.025 56.407 56.400 -0.029 0.000 1.125 236 E CB 0.956 30.644 29.700 -0.019 0.000 1.123 236 E HN 0.166 nan 8.360 nan 0.000 0.522 237 Q N 0.811 120.589 119.800 -0.037 0.000 2.394 237 Q HA 0.453 4.796 4.340 0.005 0.000 0.273 237 Q C -0.704 175.270 176.000 -0.044 0.000 1.089 237 Q CA -0.635 55.154 55.803 -0.023 0.000 0.812 237 Q CB 2.489 31.229 28.738 0.003 0.000 1.353 237 Q HN 0.031 nan 8.270 nan 0.000 0.438 238 T N -1.681 112.857 114.554 -0.027 0.000 2.883 238 T HA 0.527 4.880 4.350 0.005 0.000 0.296 238 T C -0.545 174.147 174.700 -0.014 0.000 1.117 238 T CA -1.071 61.011 62.100 -0.031 0.000 1.006 238 T CB 1.251 70.104 68.868 -0.026 0.000 1.191 238 T HN 0.668 nan 8.240 nan 0.000 0.508 239 N N 0.432 119.124 118.700 -0.013 0.000 2.478 239 N HA 0.266 5.009 4.740 0.005 0.000 0.275 239 N C 0.704 176.208 175.510 -0.009 0.000 1.221 239 N CA -0.616 52.429 53.050 -0.008 0.000 0.979 239 N CB 0.438 38.921 38.487 -0.006 0.000 1.202 239 N HN 0.701 nan 8.380 nan 0.000 0.564 240 E N 0.408 120.601 120.200 -0.011 0.000 2.086 240 E HA -0.319 4.034 4.350 0.005 0.000 0.205 240 E C 1.476 178.071 176.600 -0.008 0.000 1.027 240 E CA 2.336 58.729 56.400 -0.010 0.000 0.830 240 E CB -0.348 29.345 29.700 -0.013 0.000 0.751 240 E HN 0.848 nan 8.360 nan 0.000 0.456 241 K N -0.004 120.391 120.400 -0.008 0.000 2.286 241 K HA -0.151 4.172 4.320 0.005 0.000 0.203 241 K C 0.988 177.586 176.600 -0.004 0.000 1.045 241 K CA 1.471 57.754 56.287 -0.005 0.000 0.935 241 K CB -0.195 32.303 32.500 -0.004 0.000 0.737 241 K HN 0.289 nan 8.250 nan 0.000 0.460 242 G N 0.645 109.442 108.800 -0.006 0.000 2.141 242 G HA2 -0.226 3.737 3.960 0.005 0.000 0.195 242 G HA3 -0.226 3.737 3.960 0.005 0.000 0.195 242 G C -0.701 174.194 174.900 -0.009 0.000 1.012 242 G CA 0.109 45.205 45.100 -0.007 0.000 0.696 242 G HN 0.478 nan 8.290 nan 0.000 0.508 243 E N 0.484 120.680 120.200 -0.007 0.000 2.343 243 E HA 0.345 4.698 4.350 0.005 0.000 0.269 243 E C 0.592 177.169 176.600 -0.038 0.000 1.047 243 E CA -0.579 55.819 56.400 -0.003 0.000 0.874 243 E CB 0.700 30.410 29.700 0.018 0.000 1.033 243 E HN 0.159 nan 8.360 nan 0.000 0.409 244 K N 2.330 122.685 120.400 -0.075 0.000 2.484 244 K HA -0.059 4.264 4.320 0.005 0.000 0.280 244 K C 0.063 176.487 176.600 -0.293 0.000 1.013 244 K CA 0.170 56.320 56.287 -0.229 0.000 1.029 244 K CB 0.327 32.589 32.500 -0.398 0.000 0.902 244 K HN 0.315 nan 8.250 nan 0.000 0.481 245 M N 5.657 125.108 119.600 -0.248 0.000 3.042 245 M HA 0.078 4.561 4.480 0.005 0.000 0.283 245 M C -1.365 174.828 176.300 -0.179 0.000 1.473 245 M CA 0.237 55.453 55.300 -0.138 0.000 1.583 245 M CB -0.541 32.038 32.600 -0.035 0.000 1.221 245 M HN 0.272 nan 8.290 nan 0.000 0.518 246 Y N 1.846 122.174 120.300 0.046 0.000 2.334 246 Y HA 0.219 4.773 4.550 0.007 0.000 0.325 246 Y C 1.542 177.472 175.900 0.049 0.000 1.308 246 Y CA -0.408 57.719 58.100 0.045 0.000 1.389 246 Y CB 0.372 38.846 38.460 0.024 0.000 1.328 246 Y HN 0.525 nan 8.280 nan 0.000 0.532 247 I N 1.025 121.748 120.570 0.254 0.000 2.151 247 I HA -0.353 3.820 4.170 0.005 0.000 0.243 247 I C 2.325 178.461 176.117 0.033 0.000 1.080 247 I CA 1.761 63.143 61.300 0.136 0.000 1.339 247 I CB -0.181 37.883 38.000 0.107 0.000 1.039 247 I HN 0.799 nan 8.210 nan 0.000 0.409 248 Q N -0.104 119.714 119.800 0.030 0.000 2.226 248 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 248 Q C 1.784 177.783 176.000 -0.002 0.000 0.975 248 Q CA 2.179 57.961 55.803 -0.036 0.000 0.866 248 Q CB -1.310 27.406 28.738 -0.038 0.000 0.915 248 Q HN 0.422 nan 8.270 nan 0.000 0.440 249 T N 1.340 115.941 114.554 0.078 0.000 2.777 249 T HA -0.105 4.249 4.350 0.005 0.000 0.266 249 T C 1.824 176.565 174.700 0.067 0.000 1.040 249 T CA 1.615 63.758 62.100 0.073 0.000 1.141 249 T CB -0.136 68.793 68.868 0.101 0.000 0.868 249 T HN 0.369 nan 8.240 nan 0.000 0.444 250 R N 1.004 121.570 120.500 0.110 0.000 2.115 250 R HA 0.200 4.543 4.340 0.005 0.000 0.226 250 R C 2.260 178.701 176.300 0.236 0.000 1.100 250 R CA 1.182 57.401 56.100 0.198 0.000 0.980 250 R CB -0.548 29.940 30.300 0.314 0.000 0.875 250 R HN 0.337 nan 8.270 nan 0.000 0.445 251 M N -0.073 119.526 119.600 -0.002 0.000 2.108 251 M HA -0.095 4.388 4.480 0.005 0.000 0.261 251 M C 2.260 178.570 176.300 0.017 0.000 1.066 251 M CA 1.953 57.126 55.300 -0.212 0.000 1.107 251 M CB -0.340 31.962 32.600 -0.497 0.000 1.356 251 M HN 0.354 nan 8.290 nan 0.000 0.406 252 A N -0.130 122.682 122.820 -0.014 0.000 1.978 252 A HA -0.265 4.058 4.320 0.005 0.000 0.220 252 A C 1.992 179.569 177.584 -0.011 0.000 1.170 252 A CA 1.933 53.960 52.037 -0.016 0.000 0.636 252 A CB -0.946 18.034 19.000 -0.033 0.000 0.810 252 A HN 0.651 nan 8.150 nan 0.000 0.448 253 Q N -1.840 117.936 119.800 -0.041 0.000 2.364 253 Q HA -0.166 4.178 4.340 0.005 0.000 0.209 253 Q C 0.118 175.940 176.000 -0.297 0.000 0.977 253 Q CA 1.421 57.110 55.803 -0.191 0.000 0.885 253 Q CB -0.153 28.433 28.738 -0.252 0.000 0.941 253 Q HN 0.790 nan 8.270 nan 0.000 0.464 254 Y N -1.673 118.702 120.300 0.124 0.000 2.716 254 Y HA 0.449 5.001 4.550 0.004 0.000 0.260 254 Y C 1.345 177.327 175.900 0.137 0.000 1.141 254 Y CA -0.072 58.142 58.100 0.190 0.000 1.168 254 Y CB 0.172 38.836 38.460 0.340 0.000 1.189 254 Y HN 0.162 nan 8.280 nan 0.000 0.549 255 A N -0.097 122.831 122.820 0.179 0.000 1.917 255 A HA -0.175 4.149 4.320 0.005 0.000 0.219 255 A C 2.154 179.856 177.584 0.196 0.000 1.182 255 A CA 2.416 54.531 52.037 0.130 0.000 0.633 255 A CB -0.837 18.182 19.000 0.032 0.000 0.819 255 A HN 0.285 nan 8.150 nan 0.000 0.448 256 V N -0.445 119.580 119.914 0.185 0.000 2.358 256 V HA -0.238 3.885 4.120 0.005 0.000 0.246 256 V C 2.470 178.723 176.094 0.266 0.000 1.047 256 V CA 2.261 64.687 62.300 0.209 0.000 1.035 256 V CB -0.667 31.246 31.823 0.149 0.000 0.658 256 V HN 0.740 nan 8.190 nan 0.000 0.452 257 E N 0.011 120.386 120.200 0.291 0.000 2.051 257 E HA -0.189 4.164 4.350 0.005 0.000 0.192 257 E C 2.221 179.013 176.600 0.319 0.000 0.991 257 E CA 1.226 57.819 56.400 0.322 0.000 0.799 257 E CB -0.113 29.855 29.700 0.446 0.000 0.748 257 E HN 0.532 nan 8.360 nan 0.000 0.449 258 L N 0.193 121.599 121.223 0.305 0.000 2.056 258 L HA -0.163 4.180 4.340 0.005 0.000 0.207 258 L C 2.459 179.449 176.870 0.201 0.000 1.078 258 L CA 0.962 55.922 54.840 0.200 0.000 0.749 258 L CB -0.541 41.561 42.059 0.073 0.000 0.901 258 L HN 0.458 nan 8.230 nan 0.000 0.433 259 W N 1.293 122.650 121.300 0.095 0.000 2.358 259 W HA -0.241 4.422 4.660 0.005 0.000 0.303 259 W C 2.258 178.849 176.519 0.120 0.000 1.208 259 W CA 1.748 59.148 57.345 0.092 0.000 1.274 259 W CB 0.123 29.612 29.460 0.048 0.000 1.138 259 W HN 0.185 nan 8.180 nan 0.000 0.515 260 E N 0.228 120.476 120.200 0.079 0.000 2.106 260 E HA -0.204 4.150 4.350 0.005 0.000 0.192 260 E C 2.329 178.912 176.600 -0.028 0.000 0.984 260 E CA 1.767 58.171 56.400 0.007 0.000 0.806 260 E CB -0.810 28.953 29.700 0.105 0.000 0.750 260 E HN 0.254 nan 8.360 nan 0.000 0.458 261 M N -0.546 119.082 119.600 0.047 0.000 2.117 261 M HA -0.122 4.361 4.480 0.005 0.000 0.262 261 M C 2.058 178.358 176.300 -0.001 0.000 1.065 261 M CA 1.074 56.414 55.300 0.066 0.000 1.114 261 M CB -0.204 32.495 32.600 0.165 0.000 1.361 261 M HN 0.131 nan 8.290 nan 0.000 0.408 262 L N -0.034 121.155 121.223 -0.056 0.000 2.261 262 L HA -0.223 4.120 4.340 0.005 0.000 0.216 262 L C 1.887 178.692 176.870 -0.108 0.000 1.114 262 L CA 1.206 55.994 54.840 -0.087 0.000 0.777 262 L CB -0.411 41.553 42.059 -0.157 0.000 0.910 262 L HN 0.306 nan 8.230 nan 0.000 0.440 263 K N -0.371 119.925 120.400 -0.174 0.000 2.426 263 K HA 0.052 4.375 4.320 0.005 0.000 0.193 263 K C 0.203 176.774 176.600 -0.049 0.000 1.028 263 K CA 0.221 56.441 56.287 -0.111 0.000 1.047 263 K CB 0.231 32.623 32.500 -0.179 0.000 0.821 263 K HN 0.246 nan 8.250 nan 0.000 0.513 264 K N 1.026 121.400 120.400 -0.044 0.000 2.143 264 K HA 0.026 4.349 4.320 0.005 0.000 0.272 264 K C 0.074 176.642 176.600 -0.054 0.000 1.001 264 K CA -0.175 56.095 56.287 -0.028 0.000 0.915 264 K CB 1.472 33.968 32.500 -0.006 0.000 1.047 264 K HN -0.103 nan 8.250 nan 0.000 0.458 265 D N 1.561 121.934 120.400 -0.045 0.000 2.264 265 D HA -0.151 4.492 4.640 0.005 0.000 0.208 265 D C 0.765 176.988 176.300 -0.129 0.000 0.966 265 D CA 1.076 55.031 54.000 -0.074 0.000 0.864 265 D CB 0.192 40.977 40.800 -0.024 0.000 0.933 265 D HN 0.534 nan 8.370 nan 0.000 0.499 266 N N -0.447 118.217 118.700 -0.059 0.000 2.378 266 N HA 0.016 4.759 4.740 0.005 0.000 0.243 266 N C -0.930 174.567 175.510 -0.023 0.000 1.137 266 N CA -0.100 52.951 53.050 0.002 0.000 0.862 266 N CB 0.139 38.699 38.487 0.123 0.000 1.116 266 N HN -0.145 nan 8.380 nan 0.000 0.499 267 T N 0.966 115.385 114.554 -0.225 0.000 2.794 267 T HA 0.394 4.747 4.350 0.005 0.000 0.280 267 T C -1.238 173.251 174.700 -0.351 0.000 0.987 267 T CA -0.170 61.877 62.100 -0.088 0.000 0.993 267 T CB 0.649 69.511 68.868 -0.009 0.000 0.939 267 T HN 0.086 nan 8.240 nan 0.000 0.449 268 Y N 1.160 121.548 120.300 0.147 0.000 2.391 268 Y HA 0.567 5.120 4.550 0.005 0.000 0.341 268 Y C -0.248 175.700 175.900 0.080 0.000 0.965 268 Y CA -1.060 57.105 58.100 0.109 0.000 1.067 268 Y CB 1.555 40.153 38.460 0.230 0.000 1.199 268 Y HN 0.290 nan 8.280 nan 0.000 0.450 269 V N 4.076 123.995 119.914 0.009 0.000 2.459 269 V HA 0.413 4.536 4.120 0.005 0.000 0.295 269 V C -1.129 174.704 176.094 -0.435 0.000 1.029 269 V CA -1.100 61.105 62.300 -0.158 0.000 0.874 269 V CB 1.137 32.749 31.823 -0.351 0.000 0.985 269 V HN 0.592 nan 8.190 nan 0.000 0.438 270 Y N 4.015 124.212 120.300 -0.170 0.000 2.409 270 Y HA 0.697 5.250 4.550 0.005 0.000 0.343 270 Y C 0.058 175.901 175.900 -0.094 0.000 0.973 270 Y CA -0.609 57.449 58.100 -0.069 0.000 1.064 270 Y CB 2.100 40.659 38.460 0.166 0.000 1.207 270 Y HN 0.524 nan 8.280 nan 0.000 0.452 271 M N 4.199 123.847 119.600 0.079 0.000 2.326 271 M HA 0.661 5.144 4.480 0.005 0.000 0.306 271 M C -1.971 174.430 176.300 0.170 0.000 1.054 271 M CA -0.346 54.998 55.300 0.074 0.000 0.922 271 M CB 1.412 33.929 32.600 -0.137 0.000 1.632 271 M HN 0.865 nan 8.290 nan 0.000 0.436 272 C N 3.950 123.376 119.300 0.210 0.000 2.782 272 C HA 1.001 5.464 4.460 0.005 0.000 0.328 272 C C 0.057 175.020 174.990 -0.045 0.000 1.145 272 C CA 0.947 59.980 59.018 0.024 0.000 1.358 272 C CB 1.069 28.688 27.740 -0.202 0.000 1.841 272 C HN 1.158 nan 8.230 nan 0.000 0.477 273 G N 3.948 112.606 108.800 -0.235 0.000 2.288 273 G HA2 0.204 4.168 3.960 0.005 0.000 0.227 273 G HA3 0.204 4.168 3.960 0.005 0.000 0.227 273 G C -1.796 172.673 174.900 -0.719 0.000 1.339 273 G CA -0.729 44.139 45.100 -0.386 0.000 1.057 273 G HN 0.745 nan 8.290 nan 0.000 0.470 274 L N 1.681 122.656 121.223 -0.414 0.000 2.462 274 L HA 0.267 4.610 4.340 0.005 0.000 0.272 274 L C 2.089 178.835 176.870 -0.206 0.000 1.166 274 L CA 0.002 54.653 54.840 -0.316 0.000 0.880 274 L CB 0.827 42.805 42.059 -0.136 0.000 1.142 274 L HN 0.632 nan 8.230 nan 0.000 0.473 275 K N 3.448 123.741 120.400 -0.179 0.000 2.127 275 K HA -0.229 4.094 4.320 0.005 0.000 0.212 275 K C 1.774 178.339 176.600 -0.058 0.000 1.050 275 K CA 1.750 57.983 56.287 -0.089 0.000 0.929 275 K CB -0.353 32.117 32.500 -0.049 0.000 0.715 275 K HN 0.922 nan 8.250 nan 0.000 0.457 276 G N 1.930 110.691 108.800 -0.064 0.000 2.450 276 G HA2 -0.277 3.686 3.960 0.005 0.000 0.220 276 G HA3 -0.277 3.686 3.960 0.005 0.000 0.220 276 G C 1.530 176.395 174.900 -0.058 0.000 1.130 276 G CA 1.177 46.242 45.100 -0.058 0.000 0.760 276 G HN 0.521 nan 8.290 nan 0.000 0.557 277 M N -0.545 119.022 119.600 -0.056 0.000 2.279 277 M HA 0.116 4.600 4.480 0.005 0.000 0.264 277 M C 2.032 178.330 176.300 -0.003 0.000 1.062 277 M CA 1.845 57.121 55.300 -0.039 0.000 1.099 277 M CB -0.389 32.196 32.600 -0.025 0.000 1.394 277 M HN 0.175 nan 8.290 nan 0.000 0.426 278 E N 1.651 121.861 120.200 0.018 0.000 2.085 278 E HA -0.232 4.121 4.350 0.005 0.000 0.194 278 E C 2.133 178.786 176.600 0.089 0.000 0.994 278 E CA 1.734 58.182 56.400 0.081 0.000 0.801 278 E CB -0.107 29.647 29.700 0.090 0.000 0.743 278 E HN 0.674 nan 8.360 nan 0.000 0.453 279 K N 0.106 120.530 120.400 0.040 0.000 2.002 279 K HA -0.124 4.199 4.320 0.005 0.000 0.209 279 K C 2.133 178.739 176.600 0.009 0.000 1.048 279 K CA 1.652 57.957 56.287 0.031 0.000 0.930 279 K CB -0.444 32.058 32.500 0.004 0.000 0.714 279 K HN 0.131 nan 8.250 nan 0.000 0.438 280 G N 1.168 109.952 108.800 -0.027 0.000 2.470 280 G HA2 -0.169 3.794 3.960 0.005 0.000 0.220 280 G HA3 -0.169 3.794 3.960 0.005 0.000 0.220 280 G C 1.457 176.338 174.900 -0.032 0.000 1.121 280 G CA 0.715 45.787 45.100 -0.047 0.000 0.766 280 G HN 0.331 nan 8.290 nan 0.000 0.553 281 I N 0.006 120.578 120.570 0.004 0.000 2.480 281 I HA 0.005 4.178 4.170 0.005 0.000 0.251 281 I C 2.132 178.235 176.117 -0.022 0.000 1.124 281 I CA 0.517 61.820 61.300 0.004 0.000 1.444 281 I CB 0.035 38.079 38.000 0.074 0.000 1.098 281 I HN -0.040 nan 8.210 nan 0.000 0.428 282 D N 1.005 121.448 120.400 0.073 0.000 2.144 282 D HA -0.174 4.469 4.640 0.005 0.000 0.200 282 D C 1.684 177.934 176.300 -0.083 0.000 0.978 282 D CA 1.186 55.247 54.000 0.102 0.000 0.833 282 D CB -0.164 40.790 40.800 0.256 0.000 0.961 282 D HN 0.217 nan 8.370 nan 0.000 0.470 283 D N 0.129 120.502 120.400 -0.046 0.000 2.123 283 D HA -0.139 4.504 4.640 0.005 0.000 0.196 283 D C 2.061 178.282 176.300 -0.132 0.000 0.992 283 D CA 0.550 54.508 54.000 -0.070 0.000 0.833 283 D CB -0.134 40.639 40.800 -0.044 0.000 0.954 283 D HN 0.218 nan 8.370 nan 0.000 0.455 284 I N 0.555 121.032 120.570 -0.154 0.000 2.252 284 I HA -0.153 4.020 4.170 0.005 0.000 0.245 284 I C 2.235 178.169 176.117 -0.306 0.000 1.102 284 I CA 0.828 62.015 61.300 -0.188 0.000 1.385 284 I CB -0.944 36.957 38.000 -0.165 0.000 1.064 284 I HN 0.040 nan 8.210 nan 0.000 0.414 285 M N 0.079 119.390 119.600 -0.481 0.000 2.132 285 M HA -0.065 4.418 4.480 0.005 0.000 0.263 285 M C 2.559 178.443 176.300 -0.694 0.000 1.065 285 M CA 1.067 55.876 55.300 -0.819 0.000 1.122 285 M CB -1.239 30.298 32.600 -1.771 0.000 1.365 285 M HN 0.042 nan 8.290 nan 0.000 0.411 286 V N 0.114 119.727 119.914 -0.502 0.000 2.380 286 V HA -0.275 3.848 4.120 0.005 0.000 0.251 286 V C 2.471 178.457 176.094 -0.179 0.000 1.063 286 V CA 1.959 64.156 62.300 -0.173 0.000 1.055 286 V CB -0.743 31.062 31.823 -0.029 0.000 0.657 286 V HN 0.448 nan 8.190 nan 0.000 0.455 287 S N -0.649 114.916 115.700 -0.225 0.000 2.395 287 S HA 0.046 4.520 4.470 0.005 0.000 0.225 287 S C 1.834 176.253 174.600 -0.301 0.000 1.027 287 S CA 0.974 59.048 58.200 -0.209 0.000 0.965 287 S CB -0.144 62.956 63.200 -0.167 0.000 0.812 287 S HN 0.457 nan 8.310 nan 0.000 0.482 288 L N 1.129 122.101 121.223 -0.418 0.000 2.056 288 L HA -0.097 4.246 4.340 0.005 0.000 0.207 288 L C 2.808 179.151 176.870 -0.880 0.000 1.078 288 L CA 1.262 55.733 54.840 -0.615 0.000 0.749 288 L CB -0.713 40.926 42.059 -0.701 0.000 0.901 288 L HN 0.318 nan 8.230 nan 0.000 0.433 289 A N 0.087 122.417 122.820 -0.817 0.000 1.902 289 A HA -0.150 4.173 4.320 0.005 0.000 0.217 289 A C 2.507 179.891 177.584 -0.333 0.000 1.181 289 A CA 1.676 53.299 52.037 -0.689 0.000 0.623 289 A CB -0.692 18.236 19.000 -0.120 0.000 0.818 289 A HN 0.396 nan 8.150 nan 0.000 0.443 290 A N -0.194 122.492 122.820 -0.224 0.000 1.972 290 A HA 0.195 4.518 4.320 0.005 0.000 0.219 290 A C 2.373 179.871 177.584 -0.144 0.000 1.169 290 A CA 1.787 53.747 52.037 -0.128 0.000 0.635 290 A CB -0.866 18.079 19.000 -0.091 0.000 0.810 290 A HN 1.105 nan 8.150 nan 0.000 0.446 291 A N -0.860 121.837 122.820 -0.206 0.000 2.125 291 A HA -0.090 4.233 4.320 0.005 0.000 0.219 291 A C 1.717 179.213 177.584 -0.147 0.000 1.156 291 A CA 1.697 53.630 52.037 -0.173 0.000 0.671 291 A CB -0.282 18.591 19.000 -0.211 0.000 0.794 291 A HN 0.581 nan 8.150 nan 0.000 0.459 292 E N -2.024 118.072 120.200 -0.173 0.000 2.538 292 E HA 0.347 4.701 4.350 0.005 0.000 0.207 292 E C 0.875 177.451 176.600 -0.039 0.000 1.002 292 E CA 0.427 56.776 56.400 -0.086 0.000 0.952 292 E CB 0.148 29.824 29.700 -0.041 0.000 1.031 292 E HN 0.629 nan 8.360 nan 0.000 0.476 293 G N 1.141 109.909 108.800 -0.053 0.000 2.136 293 G HA2 -0.258 3.705 3.960 0.005 0.000 0.242 293 G HA3 -0.258 3.705 3.960 0.005 0.000 0.242 293 G C 0.069 174.960 174.900 -0.015 0.000 0.989 293 G CA 0.170 45.254 45.100 -0.027 0.000 0.682 293 G HN 0.263 nan 8.290 nan 0.000 0.522 294 I N 0.711 121.272 120.570 -0.015 0.000 2.404 294 I HA 0.295 4.468 4.170 0.005 0.000 0.293 294 I C -0.539 175.613 176.117 0.058 0.000 0.992 294 I CA -0.868 60.444 61.300 0.019 0.000 1.149 294 I CB 1.736 39.761 38.000 0.043 0.000 1.315 294 I HN 0.060 nan 8.210 nan 0.000 0.446 295 D N 6.303 126.747 120.400 0.073 0.000 2.365 295 D HA -0.034 4.609 4.640 0.005 0.000 0.237 295 D C 0.843 177.251 176.300 0.181 0.000 1.190 295 D CA -0.177 53.878 54.000 0.092 0.000 0.867 295 D CB 0.669 41.496 40.800 0.044 0.000 1.050 295 D HN 0.583 nan 8.370 nan 0.000 0.491 296 W N 5.014 126.335 121.300 0.034 0.000 2.321 296 W HA -0.255 4.407 4.660 0.003 0.000 0.306 296 W C 1.121 177.643 176.519 0.005 0.000 1.217 296 W CA 0.753 58.136 57.345 0.063 0.000 1.257 296 W CB 0.023 29.485 29.460 0.003 0.000 1.145 296 W HN 0.449 nan 8.180 nan 0.000 0.509 297 I N 0.843 121.336 120.570 -0.129 0.000 2.208 297 I HA -0.331 3.842 4.170 0.005 0.000 0.245 297 I C 2.459 178.406 176.117 -0.285 0.000 1.097 297 I CA 1.539 62.669 61.300 -0.283 0.000 1.363 297 I CB -0.549 37.385 38.000 -0.110 0.000 1.051 297 I HN -0.095 nan 8.210 nan 0.000 0.413 298 E N -0.172 119.948 120.200 -0.133 0.000 2.112 298 E HA -0.194 4.159 4.350 0.005 0.000 0.190 298 E C 1.958 178.504 176.600 -0.091 0.000 0.979 298 E CA 0.995 57.336 56.400 -0.098 0.000 0.814 298 E CB -0.425 29.262 29.700 -0.021 0.000 0.762 298 E HN 0.466 nan 8.360 nan 0.000 0.460 299 Y N 2.174 122.340 120.300 -0.224 0.000 2.163 299 Y HA -0.148 4.405 4.550 0.005 0.000 0.288 299 Y C 2.324 177.945 175.900 -0.465 0.000 1.136 299 Y CA 1.539 59.513 58.100 -0.210 0.000 1.147 299 Y CB -0.220 38.243 38.460 0.005 0.000 0.987 299 Y HN -0.077 nan 8.280 nan 0.000 0.509 300 K N 0.237 120.043 120.400 -0.989 0.000 2.032 300 K HA -0.273 4.050 4.320 0.005 0.000 0.209 300 K C 2.490 178.640 176.600 -0.750 0.000 1.048 300 K CA 1.832 57.300 56.287 -1.366 0.000 0.927 300 K CB -0.306 31.048 32.500 -1.909 0.000 0.712 300 K HN 0.260 nan 8.250 nan 0.000 0.441 301 R N 0.649 120.843 120.500 -0.509 0.000 2.105 301 R HA -0.195 4.149 4.340 0.005 0.000 0.239 301 R C 2.076 178.243 176.300 -0.222 0.000 1.135 301 R CA 2.007 57.930 56.100 -0.295 0.000 0.967 301 R CB -0.058 30.119 30.300 -0.205 0.000 0.861 301 R HN 0.398 nan 8.270 nan 0.000 0.442 302 Q N 0.056 119.725 119.800 -0.218 0.000 2.172 302 Q HA -0.079 4.264 4.340 0.005 0.000 0.200 302 Q C 2.250 178.143 176.000 -0.178 0.000 0.964 302 Q CA 1.172 56.890 55.803 -0.141 0.000 0.855 302 Q CB 0.023 28.728 28.738 -0.056 0.000 0.918 302 Q HN 0.379 nan 8.270 nan 0.000 0.444 303 L N 0.707 121.738 121.223 -0.320 0.000 2.056 303 L HA -0.186 4.157 4.340 0.005 0.000 0.207 303 L C 2.260 179.074 176.870 -0.093 0.000 1.078 303 L CA 1.215 55.908 54.840 -0.245 0.000 0.749 303 L CB -0.361 41.500 42.059 -0.330 0.000 0.901 303 L HN 0.147 nan 8.230 nan 0.000 0.433 304 K N 0.325 120.666 120.400 -0.099 0.000 2.103 304 K HA -0.242 4.081 4.320 0.005 0.000 0.207 304 K C 2.149 178.745 176.600 -0.008 0.000 1.048 304 K CA 1.388 57.676 56.287 0.002 0.000 0.930 304 K CB -0.145 32.345 32.500 -0.018 0.000 0.716 304 K HN 0.196 nan 8.250 nan 0.000 0.444 305 K N 0.783 121.158 120.400 -0.041 0.000 2.211 305 K HA -0.070 4.253 4.320 0.005 0.000 0.203 305 K C 1.481 178.081 176.600 -0.001 0.000 1.050 305 K CA 1.150 57.424 56.287 -0.021 0.000 0.945 305 K CB 0.061 32.541 32.500 -0.033 0.000 0.732 305 K HN 0.095 nan 8.250 nan 0.000 0.451 306 A N 0.865 123.680 122.820 -0.008 0.000 2.379 306 A HA 0.102 4.425 4.320 0.005 0.000 0.236 306 A C -0.363 177.251 177.584 0.049 0.000 1.272 306 A CA 0.210 52.255 52.037 0.013 0.000 0.886 306 A CB -0.159 18.829 19.000 -0.020 0.000 0.962 306 A HN 0.511 nan 8.150 nan 0.000 0.504 307 E N -1.340 118.894 120.200 0.058 0.000 2.868 307 E HA -0.268 4.085 4.350 0.005 0.000 0.278 307 E C 0.381 177.061 176.600 0.133 0.000 1.009 307 E CA 0.981 57.443 56.400 0.104 0.000 0.856 307 E CB -1.751 28.043 29.700 0.156 0.000 1.428 307 E HN 0.863 nan 8.360 nan 0.000 0.423 308 Q N -0.572 119.255 119.800 0.044 0.000 2.282 308 Q HA 0.091 4.434 4.340 0.005 0.000 0.206 308 Q C 0.139 176.173 176.000 0.057 0.000 0.878 308 Q CA 0.117 55.913 55.803 -0.011 0.000 0.944 308 Q CB 0.712 29.351 28.738 -0.166 0.000 1.100 308 Q HN 0.364 nan 8.270 nan 0.000 0.509 309 W N 1.766 122.976 121.300 -0.150 0.000 2.631 309 W HA 0.379 5.040 4.660 0.002 0.000 0.321 309 W C -1.892 174.545 176.519 -0.138 0.000 1.004 309 W CA -0.500 56.761 57.345 -0.140 0.000 1.291 309 W CB 0.965 30.342 29.460 -0.139 0.000 1.300 309 W HN -0.092 nan 8.180 nan 0.000 0.422 310 N N 4.910 123.367 118.700 -0.405 0.000 2.407 310 N HA 0.449 5.192 4.740 0.005 0.000 0.277 310 N C -1.178 174.204 175.510 -0.212 0.000 0.995 310 N CA -0.324 52.554 53.050 -0.286 0.000 0.903 310 N CB 2.750 40.913 38.487 -0.540 0.000 1.218 310 N HN 0.059 nan 8.380 nan 0.000 0.487 311 V N 1.123 121.006 119.914 -0.053 0.000 2.588 311 V HA 0.428 4.552 4.120 0.005 0.000 0.304 311 V C -0.018 176.109 176.094 0.055 0.000 1.042 311 V CA -0.729 61.570 62.300 -0.003 0.000 0.877 311 V CB 2.411 34.257 31.823 0.037 0.000 0.996 311 V HN 0.640 nan 8.190 nan 0.000 0.425 312 E N 3.592 123.829 120.200 0.062 0.000 2.761 312 E HA 0.521 4.874 4.350 0.005 0.000 0.266 312 E C -1.406 175.238 176.600 0.073 0.000 1.097 312 E CA -0.292 56.160 56.400 0.087 0.000 0.773 312 E CB 1.791 31.551 29.700 0.100 0.000 1.453 312 E HN 0.686 nan 8.360 nan 0.000 0.388 313 V N 1.012 120.945 119.914 0.032 0.000 2.815 313 V HA 0.812 4.935 4.120 0.005 0.000 0.314 313 V C -0.847 175.220 176.094 -0.045 0.000 1.064 313 V CA -0.609 61.614 62.300 -0.128 0.000 0.952 313 V CB 0.911 32.667 31.823 -0.113 0.000 1.020 313 V HN 0.514 nan 8.190 nan 0.000 0.439 314 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 314 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 314 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 314 Y CB 0.000 38.429 38.460 -0.051 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758