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 3k4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTILKLGGS ILSDKNVPYS IKWDNLERIA MEIKNALDYY KNQNKEIKLI DATA SEQUENCE LVHGGGAFGH PVAKKYLKIE DGKKIFINME KGFWEIQRAM RRFNNIIIDT DATA SEQUENCE LQSYDIPAVS IQPSSFVVFG DKLIFDTSAI KEMLKRNLVP VIHGDIVIDD DATA SEQUENCE KNGYRIISGD DIVPYLANEL KADLILYATD VDGVLIDNKP IKRIDKNNIY DATA SEQUENCE KILNYLXXXX XXXXXXGMKY KIEMIRKNKC RGFVFNGNKA NNIYKALLGE DATA SEQUENCE VEGTEIDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 L N 2.527 123.766 121.223 0.026 0.000 2.298 2 L HA 0.652 4.992 4.340 -0.001 0.000 0.284 2 L C -1.030 175.841 176.870 0.001 0.000 1.013 2 L CA 0.488 55.332 54.840 0.007 0.000 0.824 2 L CB 1.466 43.524 42.059 -0.000 0.000 1.221 2 L HN 0.284 nan 8.230 nan 0.000 0.418 3 T N 6.246 120.791 114.554 -0.015 0.000 2.841 3 T HA 0.615 4.965 4.350 -0.001 0.000 0.283 3 T C -0.271 174.414 174.700 -0.026 0.000 1.000 3 T CA -0.217 61.872 62.100 -0.019 0.000 0.977 3 T CB 1.301 70.144 68.868 -0.041 0.000 0.979 3 T HN 0.431 nan 8.240 nan 0.000 0.446 4 I N 3.345 123.898 120.570 -0.029 0.000 2.382 4 I HA 0.373 4.542 4.170 -0.001 0.000 0.285 4 I C -0.598 175.482 176.117 -0.062 0.000 1.007 4 I CA -0.683 60.590 61.300 -0.045 0.000 1.142 4 I CB 1.382 39.347 38.000 -0.059 0.000 1.289 4 I HN 0.291 nan 8.210 nan 0.000 0.453 5 L N 7.592 128.792 121.223 -0.039 0.000 2.276 5 L HA 0.415 4.754 4.340 -0.001 0.000 0.286 5 L C -0.228 176.620 176.870 -0.037 0.000 1.024 5 L CA -0.476 54.352 54.840 -0.020 0.000 0.826 5 L CB 0.964 43.034 42.059 0.018 0.000 1.211 5 L HN 0.613 nan 8.230 nan 0.000 0.422 6 K N 6.012 126.354 120.400 -0.096 0.000 2.234 6 K HA 0.389 4.709 4.320 -0.001 0.000 0.282 6 K C -0.987 175.618 176.600 0.007 0.000 1.039 6 K CA -0.586 55.670 56.287 -0.052 0.000 0.928 6 K CB 0.895 33.328 32.500 -0.112 0.000 1.039 6 K HN 0.645 nan 8.250 nan 0.000 0.470 7 L N 4.108 125.364 121.223 0.055 0.000 2.272 7 L HA 0.266 4.605 4.340 -0.001 0.000 0.284 7 L C 0.874 177.805 176.870 0.102 0.000 1.045 7 L CA -0.892 53.982 54.840 0.058 0.000 0.842 7 L CB 1.124 43.216 42.059 0.055 0.000 1.224 7 L HN 0.759 nan 8.230 nan 0.000 0.430 8 G N 2.063 110.907 108.800 0.074 0.000 2.192 8 G HA2 0.156 4.116 3.960 -0.001 0.000 0.258 8 G HA3 0.156 4.116 3.960 -0.001 0.000 0.258 8 G C 0.868 175.845 174.900 0.129 0.000 1.185 8 G CA -0.214 44.948 45.100 0.103 0.000 0.976 8 G HN 0.800 nan 8.290 nan 0.000 0.446 9 G N 1.151 110.062 108.800 0.185 0.000 2.576 9 G HA2 0.346 4.306 3.960 -0.001 0.000 0.291 9 G HA3 0.346 4.306 3.960 -0.001 0.000 0.291 9 G C 0.827 175.805 174.900 0.130 0.000 0.782 9 G CA 0.614 45.847 45.100 0.223 0.000 1.886 9 G HN 1.153 nan 8.290 nan 0.000 0.493 10 S N 1.256 117.017 115.700 0.101 0.000 3.556 10 S HA -0.127 4.342 4.470 -0.001 0.000 0.136 10 S C 1.743 176.365 174.600 0.037 0.000 0.816 10 S CA 0.450 58.678 58.200 0.046 0.000 1.420 10 S CB -1.048 62.170 63.200 0.029 0.000 1.235 10 S HN 0.814 nan 8.310 nan 0.000 0.338 11 I N 1.089 121.684 120.570 0.042 0.000 3.428 11 I HA 0.337 4.506 4.170 -0.001 0.000 0.286 11 I C 1.365 177.502 176.117 0.033 0.000 1.287 11 I CA 0.682 61.999 61.300 0.028 0.000 1.396 11 I CB -0.140 37.869 38.000 0.015 0.000 1.062 11 I HN 0.288 nan 8.210 nan 0.000 0.471 12 L N 0.515 121.779 121.223 0.068 0.000 2.467 12 L HA 0.277 4.616 4.340 -0.001 0.000 0.213 12 L C 0.798 177.720 176.870 0.085 0.000 1.053 12 L CA 0.319 55.206 54.840 0.080 0.000 0.847 12 L CB 0.205 42.354 42.059 0.150 0.000 1.075 12 L HN 0.424 nan 8.230 nan 0.000 0.479 13 S N -1.635 114.119 115.700 0.089 0.000 2.540 13 S HA 0.292 4.762 4.470 -0.001 0.000 0.275 13 S C -1.190 173.393 174.600 -0.028 0.000 1.123 13 S CA -0.864 57.337 58.200 0.003 0.000 0.907 13 S CB 2.438 65.599 63.200 -0.065 0.000 1.081 13 S HN 0.048 nan 8.310 nan 0.000 0.476 14 D N 2.029 122.397 120.400 -0.054 0.000 2.338 14 D HA 0.175 4.814 4.640 -0.001 0.000 0.255 14 D C 1.252 177.494 176.300 -0.097 0.000 1.237 14 D CA -0.284 53.681 54.000 -0.059 0.000 0.883 14 D CB 1.112 41.882 40.800 -0.051 0.000 1.087 14 D HN 0.740 nan 8.370 nan 0.000 0.485 15 K N 2.702 123.048 120.400 -0.091 0.000 2.283 15 K HA -0.067 4.253 4.320 -0.001 0.000 0.202 15 K C 0.818 177.332 176.600 -0.142 0.000 1.048 15 K CA 0.570 56.784 56.287 -0.122 0.000 0.948 15 K CB 0.180 32.605 32.500 -0.125 0.000 0.742 15 K HN 0.168 nan 8.250 nan 0.000 0.458 16 N N 0.975 119.604 118.700 -0.117 0.000 2.398 16 N HA 0.018 4.758 4.740 -0.001 0.000 0.188 16 N C -0.605 174.831 175.510 -0.123 0.000 1.122 16 N CA 0.370 53.352 53.050 -0.114 0.000 0.866 16 N CB 0.804 39.241 38.487 -0.084 0.000 0.970 16 N HN -0.024 nan 8.380 nan 0.000 0.462 17 V N 2.863 122.693 119.914 -0.141 0.000 2.276 17 V HA 0.268 4.387 4.120 -0.001 0.000 0.268 17 V C -2.354 173.592 176.094 -0.247 0.000 1.032 17 V CA -1.866 60.345 62.300 -0.148 0.000 0.810 17 V CB 1.321 33.088 31.823 -0.093 0.000 1.060 17 V HN -0.163 nan 8.190 nan 0.000 0.446 18 P HA -0.034 nan 4.420 nan 0.000 0.257 18 P C -0.305 176.568 177.300 -0.712 0.000 1.162 18 P CA 0.823 63.512 63.100 -0.685 0.000 0.762 18 P CB -0.124 31.166 31.700 -0.682 0.000 0.753 19 Y N -0.342 119.530 120.300 -0.713 0.000 4.569 19 Y HA -0.247 4.302 4.550 -0.001 0.000 0.237 19 Y C 0.957 176.572 175.900 -0.475 0.000 1.090 19 Y CA 0.813 58.291 58.100 -1.036 0.000 2.052 19 Y CB -2.900 35.202 38.460 -0.596 0.000 1.621 19 Y HN 0.396 nan 8.280 nan 0.000 0.682 20 S N 0.430 115.991 115.700 -0.232 0.000 2.646 20 S HA 0.848 5.318 4.470 -0.001 0.000 0.276 20 S C -0.169 174.421 174.600 -0.017 0.000 1.222 20 S CA -0.675 57.493 58.200 -0.054 0.000 1.014 20 S CB 2.103 65.262 63.200 -0.067 0.000 0.991 20 S HN 0.214 nan 8.310 nan 0.000 0.533 21 I N 1.135 121.640 120.570 -0.109 0.000 2.569 21 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 21 I C -0.398 175.470 176.117 -0.415 0.000 1.088 21 I CA -0.583 60.493 61.300 -0.373 0.000 1.047 21 I CB 2.291 39.689 38.000 -1.003 0.000 1.237 21 I HN 0.803 nan 8.210 nan 0.000 0.421 22 K N 4.799 125.047 120.400 -0.254 0.000 2.150 22 K HA 0.125 4.445 4.320 -0.001 0.000 0.261 22 K C 0.321 176.873 176.600 -0.079 0.000 1.127 22 K CA -0.078 56.147 56.287 -0.103 0.000 0.989 22 K CB 0.416 32.899 32.500 -0.028 0.000 1.475 22 K HN 0.519 nan 8.250 nan 0.000 0.391 23 W N 1.474 122.819 121.300 0.074 0.000 2.333 23 W HA -0.197 4.464 4.660 0.002 0.000 0.316 23 W C 1.609 178.163 176.519 0.059 0.000 1.215 23 W CA 0.762 58.148 57.345 0.069 0.000 1.278 23 W CB -0.040 29.459 29.460 0.066 0.000 1.154 23 W HN 0.518 nan 8.180 nan 0.000 0.486 24 D N -0.540 120.029 120.400 0.281 0.000 2.123 24 D HA -0.213 4.427 4.640 -0.001 0.000 0.196 24 D C 1.679 178.049 176.300 0.117 0.000 0.992 24 D CA 1.391 55.497 54.000 0.176 0.000 0.833 24 D CB -0.896 39.984 40.800 0.133 0.000 0.954 24 D HN 0.316 nan 8.370 nan 0.000 0.455 25 N N -0.117 118.636 118.700 0.088 0.000 2.120 25 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 25 N C 1.886 177.414 175.510 0.031 0.000 1.024 25 N CA 0.326 53.405 53.050 0.049 0.000 0.852 25 N CB 0.011 38.518 38.487 0.034 0.000 1.003 25 N HN -0.006 nan 8.380 nan 0.000 0.424 26 L N 1.924 123.165 121.223 0.031 0.000 2.046 26 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 26 L C 1.747 178.628 176.870 0.019 0.000 1.077 26 L CA 1.749 56.591 54.840 0.004 0.000 0.747 26 L CB -0.574 41.472 42.059 -0.022 0.000 0.896 26 L HN 0.148 nan 8.230 nan 0.000 0.432 27 E N -0.854 119.403 120.200 0.095 0.000 2.106 27 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 27 E C 2.286 178.848 176.600 -0.064 0.000 0.984 27 E CA 0.946 57.407 56.400 0.102 0.000 0.806 27 E CB -0.180 29.668 29.700 0.246 0.000 0.750 27 E HN 0.436 nan 8.360 nan 0.000 0.458 28 R N 0.979 121.471 120.500 -0.015 0.000 2.081 28 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 28 R C 2.232 178.472 176.300 -0.099 0.000 1.131 28 R CA 1.149 57.221 56.100 -0.046 0.000 0.960 28 R CB -0.178 30.125 30.300 0.006 0.000 0.856 28 R HN 0.152 nan 8.270 nan 0.000 0.436 29 I N 0.866 121.391 120.570 -0.074 0.000 2.226 29 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 29 I C 2.586 178.621 176.117 -0.137 0.000 1.100 29 I CA 1.278 62.539 61.300 -0.064 0.000 1.374 29 I CB -0.405 37.576 38.000 -0.032 0.000 1.057 29 I HN 0.307 nan 8.210 nan 0.000 0.413 30 A N 0.421 123.095 122.820 -0.244 0.000 1.902 30 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 30 A C 2.406 179.658 177.584 -0.554 0.000 1.181 30 A CA 1.858 53.667 52.037 -0.380 0.000 0.623 30 A CB -0.633 18.088 19.000 -0.465 0.000 0.818 30 A HN 0.437 nan 8.150 nan 0.000 0.443 31 M N -0.511 118.656 119.600 -0.721 0.000 2.086 31 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 31 M C 2.003 178.212 176.300 -0.152 0.000 1.067 31 M CA 2.079 57.097 55.300 -0.470 0.000 1.116 31 M CB -0.286 32.159 32.600 -0.258 0.000 1.348 31 M HN 0.541 nan 8.290 nan 0.000 0.407 32 E N 0.345 120.486 120.200 -0.099 0.000 2.077 32 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 32 E C 1.928 178.588 176.600 0.100 0.000 0.989 32 E CA 1.698 58.113 56.400 0.025 0.000 0.800 32 E CB -0.319 29.418 29.700 0.062 0.000 0.746 32 E HN 0.606 nan 8.360 nan 0.000 0.452 33 I N 1.152 121.731 120.570 0.016 0.000 2.208 33 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 33 I C 2.527 178.667 176.117 0.038 0.000 1.097 33 I CA 0.990 62.299 61.300 0.015 0.000 1.363 33 I CB -0.244 37.743 38.000 -0.021 0.000 1.051 33 I HN 0.005 nan 8.210 nan 0.000 0.413 34 K N 1.627 122.042 120.400 0.026 0.000 2.002 34 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 34 K C 1.788 178.463 176.600 0.124 0.000 1.048 34 K CA 1.705 58.039 56.287 0.079 0.000 0.930 34 K CB -0.433 32.138 32.500 0.117 0.000 0.714 34 K HN 0.200 nan 8.250 nan 0.000 0.438 35 N N 0.608 119.388 118.700 0.133 0.000 2.104 35 N HA -0.165 4.575 4.740 -0.001 0.000 0.190 35 N C 1.640 177.386 175.510 0.393 0.000 1.024 35 N CA 1.557 54.723 53.050 0.193 0.000 0.853 35 N CB -0.555 37.945 38.487 0.020 0.000 1.008 35 N HN 0.351 nan 8.380 nan 0.000 0.424 36 A N 1.643 124.696 122.820 0.388 0.000 1.845 36 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 36 A C 2.443 180.120 177.584 0.154 0.000 1.195 36 A CA 1.050 53.210 52.037 0.205 0.000 0.616 36 A CB -0.958 18.021 19.000 -0.034 0.000 0.832 36 A HN 0.218 nan 8.150 nan 0.000 0.443 37 L N -0.497 120.763 121.223 0.062 0.000 2.043 37 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 37 L C 2.201 179.168 176.870 0.162 0.000 1.075 37 L CA 1.655 56.521 54.840 0.042 0.000 0.752 37 L CB -0.749 41.327 42.059 0.027 0.000 0.891 37 L HN 0.355 nan 8.230 nan 0.000 0.432 38 D N -0.993 119.520 120.400 0.188 0.000 2.117 38 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 38 D C 1.883 178.326 176.300 0.239 0.000 0.987 38 D CA 1.155 55.267 54.000 0.186 0.000 0.829 38 D CB -0.236 40.664 40.800 0.166 0.000 0.961 38 D HN 0.319 nan 8.370 nan 0.000 0.460 39 Y N 0.342 120.773 120.300 0.218 0.000 2.151 39 Y HA -0.352 4.197 4.550 -0.001 0.000 0.284 39 Y C 2.030 178.065 175.900 0.225 0.000 1.166 39 Y CA 1.675 59.914 58.100 0.232 0.000 1.163 39 Y CB -0.422 38.209 38.460 0.286 0.000 0.974 39 Y HN -0.023 nan 8.280 nan 0.000 0.511 40 Y N 0.494 120.861 120.300 0.111 0.000 2.200 40 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 40 Y C 2.397 178.270 175.900 -0.045 0.000 1.137 40 Y CA 1.509 59.616 58.100 0.012 0.000 1.163 40 Y CB -0.649 37.854 38.460 0.073 0.000 0.988 40 Y HN 0.072 nan 8.280 nan 0.000 0.518 41 K N 0.002 120.491 120.400 0.149 0.000 2.113 41 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 41 K C 1.719 178.314 176.600 -0.007 0.000 1.047 41 K CA 1.456 57.781 56.287 0.065 0.000 0.928 41 K CB -0.167 32.374 32.500 0.068 0.000 0.716 41 K HN 0.340 nan 8.250 nan 0.000 0.446 42 N N 0.914 119.583 118.700 -0.051 0.000 2.058 42 N HA -0.143 4.596 4.740 -0.001 0.000 0.191 42 N C 1.406 176.820 175.510 -0.161 0.000 1.037 42 N CA 1.080 54.063 53.050 -0.111 0.000 0.848 42 N CB -0.276 38.116 38.487 -0.157 0.000 1.021 42 N HN 0.170 nan 8.380 nan 0.000 0.422 43 Q N 1.222 120.862 119.800 -0.266 0.000 2.547 43 Q HA -0.031 4.309 4.340 -0.001 0.000 0.217 43 Q C -0.080 175.828 176.000 -0.154 0.000 0.978 43 Q CA -0.026 55.623 55.803 -0.256 0.000 0.962 43 Q CB -1.252 27.251 28.738 -0.392 0.000 0.990 43 Q HN 0.338 nan 8.270 nan 0.000 0.538 44 N N 1.151 119.793 118.700 -0.097 0.000 2.701 44 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 44 N C -0.885 174.601 175.510 -0.041 0.000 1.046 44 N CA 0.615 53.636 53.050 -0.049 0.000 0.733 44 N CB -0.374 38.087 38.487 -0.043 0.000 0.973 44 N HN 0.059 nan 8.380 nan 0.000 0.541 45 K N 1.199 121.570 120.400 -0.049 0.000 2.213 45 K HA 0.179 4.499 4.320 -0.001 0.000 0.270 45 K C -0.526 176.135 176.600 0.101 0.000 1.002 45 K CA -0.545 55.729 56.287 -0.022 0.000 0.868 45 K CB 1.049 33.455 32.500 -0.157 0.000 1.093 45 K HN 0.335 nan 8.250 nan 0.000 0.454 46 E N 5.154 125.406 120.200 0.087 0.000 2.217 46 E HA 0.109 4.459 4.350 -0.001 0.000 0.279 46 E C -0.858 175.830 176.600 0.146 0.000 1.068 46 E CA -0.116 56.344 56.400 0.101 0.000 0.882 46 E CB 0.224 29.958 29.700 0.057 0.000 1.039 46 E HN 0.578 nan 8.360 nan 0.000 0.418 47 I N 3.789 124.447 120.570 0.147 0.000 2.465 47 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 47 I C -1.126 175.003 176.117 0.020 0.000 1.014 47 I CA -0.922 60.432 61.300 0.091 0.000 1.093 47 I CB 1.095 39.087 38.000 -0.013 0.000 1.267 47 I HN 0.450 nan 8.210 nan 0.000 0.431 48 K N 7.449 127.855 120.400 0.011 0.000 2.185 48 K HA 0.548 4.867 4.320 -0.001 0.000 0.269 48 K C -1.380 175.209 176.600 -0.018 0.000 0.987 48 K CA -0.742 55.546 56.287 0.000 0.000 0.865 48 K CB 2.170 34.675 32.500 0.009 0.000 1.090 48 K HN 0.397 nan 8.250 nan 0.000 0.450 49 L N 4.792 126.004 121.223 -0.020 0.000 2.406 49 L HA 0.506 4.846 4.340 -0.001 0.000 0.272 49 L C -1.316 175.549 176.870 -0.008 0.000 0.980 49 L CA -0.481 54.342 54.840 -0.028 0.000 0.831 49 L CB 1.262 43.292 42.059 -0.049 0.000 1.253 49 L HN 0.595 nan 8.230 nan 0.000 0.406 50 I N 5.389 125.955 120.570 -0.006 0.000 2.460 50 I HA 0.449 4.618 4.170 -0.001 0.000 0.298 50 I C -0.772 175.350 176.117 0.008 0.000 0.989 50 I CA -0.766 60.540 61.300 0.010 0.000 1.173 50 I CB 1.844 39.852 38.000 0.014 0.000 1.338 50 I HN 0.450 nan 8.210 nan 0.000 0.456 51 L N 5.947 127.185 121.223 0.025 0.000 2.362 51 L HA 0.641 4.981 4.340 -0.001 0.000 0.275 51 L C -0.918 175.978 176.870 0.042 0.000 0.998 51 L CA -0.882 53.977 54.840 0.030 0.000 0.820 51 L CB 2.152 44.235 42.059 0.040 0.000 1.270 51 L HN 0.256 nan 8.230 nan 0.000 0.415 52 V N 1.227 121.161 119.914 0.033 0.000 2.604 52 V HA 0.513 4.633 4.120 -0.001 0.000 0.305 52 V C -0.762 175.377 176.094 0.075 0.000 1.043 52 V CA -0.725 61.587 62.300 0.020 0.000 0.888 52 V CB 1.720 33.549 31.823 0.010 0.000 0.995 52 V HN 0.923 nan 8.190 nan 0.000 0.429 53 H N 1.298 120.399 119.070 0.052 0.000 2.907 53 H HA 0.913 5.469 4.556 -0.000 0.000 0.361 53 H C 0.100 175.520 175.328 0.153 0.000 1.194 53 H CA -0.245 55.840 56.048 0.063 0.000 1.152 53 H CB 1.677 31.402 29.762 -0.061 0.000 1.867 53 H HN 0.763 nan 8.280 nan 0.000 0.561 54 G N -1.122 107.902 108.800 0.373 0.000 2.543 54 G HA2 0.389 4.349 3.960 -0.001 0.000 0.267 54 G HA3 0.389 4.349 3.960 -0.001 0.000 0.267 54 G C 0.726 175.926 174.900 0.501 0.000 1.406 54 G CA -0.764 44.534 45.100 0.331 0.000 1.048 54 G HN 0.911 nan 8.290 nan 0.000 0.548 55 G N -1.169 107.785 108.800 0.257 0.000 2.880 55 G HA2 0.402 4.362 3.960 -0.001 0.000 0.209 55 G HA3 0.402 4.362 3.960 -0.001 0.000 0.209 55 G C 1.284 176.192 174.900 0.013 0.000 1.157 55 G CA 1.022 46.184 45.100 0.104 0.000 0.779 55 G HN 1.498 nan 8.290 nan 0.000 0.539 56 G N 0.716 109.608 108.800 0.153 0.000 2.616 56 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.361 56 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.361 56 G C 1.329 176.178 174.900 -0.086 0.000 1.361 56 G CA 1.004 46.094 45.100 -0.017 0.000 0.969 56 G HN 1.256 nan 8.290 nan 0.000 0.528 57 A N -1.010 121.653 122.820 -0.262 0.000 2.359 57 A HA 0.641 4.960 4.320 -0.001 0.000 0.240 57 A C 1.412 178.655 177.584 -0.568 0.000 1.306 57 A CA 1.197 53.025 52.037 -0.348 0.000 0.898 57 A CB -0.272 18.501 19.000 -0.378 0.000 0.956 57 A HN 0.516 nan 8.150 nan 0.000 0.497 58 F N -1.830 117.860 119.950 -0.433 0.000 2.532 58 F HA 0.238 4.764 4.527 -0.002 0.000 0.276 58 F C 2.454 178.134 175.800 -0.199 0.000 0.911 58 F CA 0.826 58.645 58.000 -0.303 0.000 1.196 58 F CB -0.561 38.215 39.000 -0.373 0.000 1.087 58 F HN 0.259 nan 8.300 nan 0.000 0.775 59 G N 0.094 108.880 108.800 -0.023 0.000 2.480 59 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.216 59 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.216 59 G C 1.505 176.308 174.900 -0.162 0.000 1.200 59 G CA 1.211 46.237 45.100 -0.124 0.000 0.782 59 G HN 0.326 nan 8.290 nan 0.000 0.554 60 H N 1.543 120.583 119.070 -0.051 0.000 2.270 60 H HA -0.056 4.499 4.556 -0.001 0.000 0.299 60 H C 0.430 175.702 175.328 -0.093 0.000 1.077 60 H CA 1.796 57.806 56.048 -0.063 0.000 1.294 60 H CB -1.494 28.218 29.762 -0.082 0.000 1.371 60 H HN 0.272 nan 8.280 nan 0.000 0.491 61 P HA -0.124 nan 4.420 nan 0.000 0.216 61 P C 1.911 179.163 177.300 -0.080 0.000 1.150 61 P CA 0.984 63.990 63.100 -0.155 0.000 0.843 61 P CB 0.028 31.478 31.700 -0.416 0.000 0.787 62 V N -0.425 119.472 119.914 -0.029 0.000 2.446 62 V HA -0.100 4.019 4.120 -0.001 0.000 0.244 62 V C 2.449 178.636 176.094 0.155 0.000 1.039 62 V CA 1.690 64.036 62.300 0.076 0.000 1.045 62 V CB -1.642 30.240 31.823 0.098 0.000 0.681 62 V HN 0.068 nan 8.190 nan 0.000 0.459 63 A N 0.152 123.037 122.820 0.108 0.000 1.892 63 A HA -0.348 3.972 4.320 -0.001 0.000 0.218 63 A C 2.263 179.965 177.584 0.196 0.000 1.188 63 A CA 2.560 54.705 52.037 0.180 0.000 0.631 63 A CB -0.645 18.430 19.000 0.125 0.000 0.822 63 A HN 0.500 nan 8.150 nan 0.000 0.447 64 K N -0.178 120.274 120.400 0.087 0.000 2.097 64 K HA -0.260 4.060 4.320 -0.001 0.000 0.214 64 K C 1.844 178.434 176.600 -0.016 0.000 1.052 64 K CA 2.218 58.515 56.287 0.017 0.000 0.932 64 K CB -0.216 32.271 32.500 -0.022 0.000 0.716 64 K HN 0.542 nan 8.250 nan 0.000 0.455 65 K N -0.959 119.420 120.400 -0.036 0.000 2.442 65 K HA -0.164 4.155 4.320 -0.001 0.000 0.199 65 K C 0.695 177.012 176.600 -0.473 0.000 1.044 65 K CA 1.168 57.298 56.287 -0.262 0.000 0.941 65 K CB 0.027 32.314 32.500 -0.356 0.000 0.759 65 K HN 0.345 nan 8.250 nan 0.000 0.472 66 Y N -0.381 119.938 120.300 0.030 0.000 2.641 66 Y HA 0.272 4.821 4.550 -0.001 0.000 0.248 66 Y C -0.064 175.851 175.900 0.026 0.000 1.170 66 Y CA -0.530 57.611 58.100 0.069 0.000 1.201 66 Y CB 0.721 39.262 38.460 0.134 0.000 1.232 66 Y HN -0.163 nan 8.280 nan 0.000 0.537 67 L N 2.894 124.120 121.223 0.005 0.000 2.280 67 L HA 0.417 4.757 4.340 -0.001 0.000 0.287 67 L C -0.407 176.388 176.870 -0.124 0.000 1.023 67 L CA -0.574 54.157 54.840 -0.182 0.000 0.819 67 L CB 1.313 43.221 42.059 -0.253 0.000 1.212 67 L HN 0.068 nan 8.230 nan 0.000 0.420 68 K N 4.008 124.341 120.400 -0.112 0.000 2.316 68 K HA 0.534 4.854 4.320 -0.001 0.000 0.251 68 K C -0.839 175.711 176.600 -0.084 0.000 0.934 68 K CA -0.847 55.391 56.287 -0.081 0.000 0.802 68 K CB 2.242 34.712 32.500 -0.049 0.000 1.171 68 K HN 0.287 nan 8.250 nan 0.000 0.426 69 I N 3.364 123.890 120.570 -0.072 0.000 2.421 69 I HA 0.029 4.199 4.170 -0.001 0.000 0.291 69 I C 0.120 176.209 176.117 -0.046 0.000 1.089 69 I CA 0.313 61.574 61.300 -0.065 0.000 1.354 69 I CB 0.408 38.372 38.000 -0.059 0.000 1.413 69 I HN 0.752 nan 8.210 nan 0.000 0.513 70 E N 5.996 126.171 120.200 -0.042 0.000 2.427 70 E HA 0.122 4.472 4.350 -0.001 0.000 0.259 70 E C -0.869 175.717 176.600 -0.023 0.000 1.267 70 E CA -0.186 56.199 56.400 -0.026 0.000 1.425 70 E CB 0.135 29.826 29.700 -0.016 0.000 1.482 70 E HN 0.443 nan 8.360 nan 0.000 0.460 71 D N 0.513 120.898 120.400 -0.026 0.000 2.942 71 D HA -0.127 4.512 4.640 -0.001 0.000 0.251 71 D C 0.833 177.117 176.300 -0.027 0.000 1.054 71 D CA 0.949 54.936 54.000 -0.023 0.000 0.826 71 D CB -1.573 39.217 40.800 -0.016 0.000 1.044 71 D HN 0.671 nan 8.370 nan 0.000 0.429 72 G N 0.423 109.202 108.800 -0.034 0.000 2.166 72 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.260 72 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.260 72 G C 0.184 175.056 174.900 -0.045 0.000 0.986 72 G CA 1.057 46.134 45.100 -0.039 0.000 0.683 72 G HN 0.793 nan 8.290 nan 0.000 0.527 73 K N 0.062 120.433 120.400 -0.048 0.000 2.413 73 K HA 0.571 4.891 4.320 -0.001 0.000 0.257 73 K C 0.201 176.752 176.600 -0.081 0.000 0.946 73 K CA -0.987 55.268 56.287 -0.055 0.000 0.823 73 K CB 1.595 34.073 32.500 -0.036 0.000 1.109 73 K HN 0.323 nan 8.250 nan 0.000 0.427 74 K N 3.572 123.904 120.400 -0.114 0.000 2.436 74 K HA 0.123 4.442 4.320 -0.001 0.000 0.282 74 K C -0.504 175.968 176.600 -0.214 0.000 1.044 74 K CA -0.191 55.981 56.287 -0.191 0.000 1.028 74 K CB 0.305 32.660 32.500 -0.242 0.000 0.919 74 K HN 0.429 nan 8.250 nan 0.000 0.474 75 I N 4.126 124.562 120.570 -0.223 0.000 2.498 75 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 75 I C -0.750 175.263 176.117 -0.174 0.000 1.032 75 I CA -1.263 59.955 61.300 -0.137 0.000 1.073 75 I CB 1.180 39.166 38.000 -0.022 0.000 1.251 75 I HN 0.576 nan 8.210 nan 0.000 0.426 76 F N 6.591 126.608 119.950 0.112 0.000 2.420 76 F HA 0.459 4.985 4.527 -0.001 0.000 0.352 76 F C 0.377 176.258 175.800 0.135 0.000 1.108 76 F CA -0.303 57.771 58.000 0.124 0.000 1.162 76 F CB 1.085 40.170 39.000 0.142 0.000 1.118 76 F HN 0.271 nan 8.300 nan 0.000 0.510 77 I N 2.966 123.721 120.570 0.309 0.000 3.108 77 I HA 0.449 4.618 4.170 -0.001 0.000 0.312 77 I C -0.162 176.123 176.117 0.281 0.000 1.095 77 I CA -0.919 60.525 61.300 0.239 0.000 1.000 77 I CB 1.539 39.633 38.000 0.156 0.000 1.229 77 I HN 0.594 nan 8.210 nan 0.000 0.454 78 N N 3.873 122.700 118.700 0.212 0.000 2.708 78 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 78 N C 0.466 176.065 175.510 0.148 0.000 1.097 78 N CA 0.797 53.982 53.050 0.225 0.000 0.710 78 N CB -0.711 37.964 38.487 0.313 0.000 1.032 78 N HN 0.545 nan 8.380 nan 0.000 0.551 79 M N -0.303 119.304 119.600 0.011 0.000 2.630 79 M HA -0.021 4.459 4.480 -0.001 0.000 0.254 79 M C 1.318 177.565 176.300 -0.088 0.000 1.092 79 M CA 0.968 56.140 55.300 -0.213 0.000 1.087 79 M CB -0.475 31.763 32.600 -0.603 0.000 1.453 79 M HN 0.086 nan 8.290 nan 0.000 0.509 80 E N 0.326 120.533 120.200 0.012 0.000 2.265 80 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 80 E C 1.905 178.538 176.600 0.055 0.000 0.996 80 E CA 0.903 57.326 56.400 0.038 0.000 0.832 80 E CB 0.060 29.794 29.700 0.056 0.000 0.756 80 E HN 0.259 nan 8.360 nan 0.000 0.491 81 K N -1.275 119.151 120.400 0.042 0.000 2.403 81 K HA 0.205 4.524 4.320 -0.001 0.000 0.199 81 K C 2.007 178.516 176.600 -0.152 0.000 1.199 81 K CA 0.804 57.132 56.287 0.068 0.000 0.924 81 K CB 0.126 32.737 32.500 0.185 0.000 1.137 81 K HN 0.183 nan 8.250 nan 0.000 0.510 82 G N 0.720 109.185 108.800 -0.558 0.000 2.422 82 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 82 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 82 G C 1.486 176.034 174.900 -0.587 0.000 1.146 82 G CA 0.437 44.754 45.100 -1.305 0.000 0.769 82 G HN 0.189 nan 8.290 nan 0.000 0.547 83 F N 0.051 119.745 119.950 -0.428 0.000 2.102 83 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 83 F C 2.417 178.178 175.800 -0.066 0.000 1.105 83 F CA 1.823 59.663 58.000 -0.267 0.000 1.239 83 F CB -0.150 38.737 39.000 -0.187 0.000 0.991 83 F HN 0.300 nan 8.300 nan 0.000 0.474 84 W N 1.416 122.751 121.300 0.059 0.000 2.354 84 W HA -0.204 4.455 4.660 -0.001 0.000 0.315 84 W C 1.993 178.484 176.519 -0.048 0.000 1.206 84 W CA 1.774 59.140 57.345 0.035 0.000 1.290 84 W CB -0.437 29.050 29.460 0.045 0.000 1.152 84 W HN 0.084 nan 8.180 nan 0.000 0.489 85 E N 0.487 120.515 120.200 -0.288 0.000 2.160 85 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 85 E C 2.009 178.397 176.600 -0.354 0.000 0.991 85 E CA 1.756 57.920 56.400 -0.394 0.000 0.810 85 E CB -0.343 29.282 29.700 -0.125 0.000 0.742 85 E HN 0.443 nan 8.360 nan 0.000 0.466 86 I N 0.604 120.974 120.570 -0.334 0.000 2.406 86 I HA -0.207 3.962 4.170 -0.001 0.000 0.249 86 I C 2.446 178.382 176.117 -0.302 0.000 1.122 86 I CA 0.688 61.819 61.300 -0.281 0.000 1.431 86 I CB -0.261 37.548 38.000 -0.319 0.000 1.087 86 I HN 0.069 nan 8.210 nan 0.000 0.424 87 Q N 0.804 120.391 119.800 -0.354 0.000 2.030 87 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 87 Q C 2.378 178.156 176.000 -0.370 0.000 0.986 87 Q CA 1.744 57.396 55.803 -0.251 0.000 0.843 87 Q CB -0.213 28.528 28.738 0.004 0.000 0.904 87 Q HN 0.387 nan 8.270 nan 0.000 0.420 88 R N 0.324 120.349 120.500 -0.792 0.000 2.080 88 R HA -0.191 4.148 4.340 -0.001 0.000 0.236 88 R C 2.211 178.316 176.300 -0.326 0.000 1.137 88 R CA 1.445 57.065 56.100 -0.800 0.000 0.943 88 R CB -0.351 29.246 30.300 -1.172 0.000 0.846 88 R HN 0.249 nan 8.270 nan 0.000 0.431 89 A N 0.918 123.609 122.820 -0.216 0.000 1.892 89 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 89 A C 2.188 179.785 177.584 0.022 0.000 1.188 89 A CA 1.790 53.850 52.037 0.039 0.000 0.631 89 A CB -0.464 18.599 19.000 0.106 0.000 0.822 89 A HN 0.331 nan 8.150 nan 0.000 0.447 90 M N -0.946 118.606 119.600 -0.079 0.000 2.229 90 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 90 M C 2.141 178.277 176.300 -0.273 0.000 1.063 90 M CA 1.331 56.547 55.300 -0.140 0.000 1.114 90 M CB -1.140 31.363 32.600 -0.162 0.000 1.387 90 M HN 0.418 nan 8.290 nan 0.000 0.420 91 R N -0.733 119.651 120.500 -0.194 0.000 2.066 91 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 91 R C 2.461 178.682 176.300 -0.130 0.000 1.131 91 R CA 0.929 56.948 56.100 -0.134 0.000 0.955 91 R CB -0.225 30.049 30.300 -0.042 0.000 0.851 91 R HN 0.206 nan 8.270 nan 0.000 0.432 92 R N 0.148 120.570 120.500 -0.130 0.000 2.097 92 R HA -0.169 4.170 4.340 -0.001 0.000 0.236 92 R C 2.116 178.239 176.300 -0.295 0.000 1.135 92 R CA 1.603 57.614 56.100 -0.149 0.000 0.934 92 R CB -0.727 29.529 30.300 -0.074 0.000 0.846 92 R HN 0.180 nan 8.270 nan 0.000 0.431 93 F N 2.081 121.583 119.950 -0.746 0.000 2.095 93 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 93 F C 2.188 177.694 175.800 -0.489 0.000 1.104 93 F CA 1.935 59.425 58.000 -0.849 0.000 1.232 93 F CB -0.900 37.646 39.000 -0.757 0.000 0.987 93 F HN 0.110 nan 8.300 nan 0.000 0.475 94 N N 0.426 118.926 118.700 -0.334 0.000 2.120 94 N HA -0.208 4.532 4.740 -0.001 0.000 0.188 94 N C 1.682 177.080 175.510 -0.188 0.000 1.024 94 N CA 1.847 54.748 53.050 -0.248 0.000 0.852 94 N CB -0.587 37.819 38.487 -0.136 0.000 1.003 94 N HN 0.401 nan 8.380 nan 0.000 0.424 95 N N -0.158 118.461 118.700 -0.135 0.000 2.043 95 N HA -0.126 4.613 4.740 -0.001 0.000 0.193 95 N C 1.774 177.238 175.510 -0.075 0.000 1.037 95 N CA 1.432 54.442 53.050 -0.067 0.000 0.851 95 N CB -0.153 38.316 38.487 -0.030 0.000 1.027 95 N HN 0.293 nan 8.380 nan 0.000 0.422 96 I N 1.220 121.720 120.570 -0.116 0.000 2.208 96 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 96 I C 2.106 178.154 176.117 -0.114 0.000 1.097 96 I CA 1.104 62.370 61.300 -0.057 0.000 1.363 96 I CB -0.177 37.773 38.000 -0.084 0.000 1.051 96 I HN 0.138 nan 8.210 nan 0.000 0.413 97 I N 0.387 120.774 120.570 -0.305 0.000 2.202 97 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 97 I C 2.426 178.463 176.117 -0.132 0.000 1.091 97 I CA 1.509 62.621 61.300 -0.314 0.000 1.368 97 I CB -0.223 37.407 38.000 -0.617 0.000 1.058 97 I HN 0.115 nan 8.210 nan 0.000 0.410 98 I N 0.577 121.088 120.570 -0.098 0.000 2.226 98 I HA -0.302 3.868 4.170 -0.001 0.000 0.245 98 I C 2.086 178.214 176.117 0.018 0.000 1.100 98 I CA 1.334 62.623 61.300 -0.018 0.000 1.374 98 I CB -0.520 37.482 38.000 0.004 0.000 1.057 98 I HN 0.240 nan 8.210 nan 0.000 0.413 99 D N 0.622 121.035 120.400 0.022 0.000 2.104 99 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 99 D C 2.218 178.570 176.300 0.087 0.000 0.994 99 D CA 1.784 55.816 54.000 0.053 0.000 0.830 99 D CB -0.411 40.427 40.800 0.063 0.000 0.959 99 D HN 0.268 nan 8.370 nan 0.000 0.452 100 T N 1.049 115.669 114.554 0.110 0.000 2.746 100 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 100 T C 2.247 177.089 174.700 0.236 0.000 1.039 100 T CA 0.543 62.756 62.100 0.188 0.000 1.142 100 T CB -0.327 68.656 68.868 0.192 0.000 0.866 100 T HN 0.125 nan 8.240 nan 0.000 0.444 101 L N 0.818 122.120 121.223 0.132 0.000 2.042 101 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 101 L C 3.067 180.034 176.870 0.162 0.000 1.076 101 L CA 1.199 56.115 54.840 0.128 0.000 0.749 101 L CB -0.590 41.500 42.059 0.052 0.000 0.893 101 L HN 0.216 nan 8.230 nan 0.000 0.432 102 Q N -0.198 119.670 119.800 0.112 0.000 2.119 102 Q HA -0.165 4.175 4.340 -0.001 0.000 0.201 102 Q C 2.507 178.551 176.000 0.075 0.000 0.972 102 Q CA 1.857 57.709 55.803 0.082 0.000 0.847 102 Q CB -0.320 28.449 28.738 0.053 0.000 0.903 102 Q HN 0.636 nan 8.270 nan 0.000 0.433 103 S N -0.677 115.066 115.700 0.072 0.000 2.465 103 S HA -0.148 4.321 4.470 -0.001 0.000 0.241 103 S C 1.156 175.652 174.600 -0.173 0.000 1.000 103 S CA 0.789 58.961 58.200 -0.047 0.000 0.964 103 S CB -0.345 62.810 63.200 -0.075 0.000 0.763 103 S HN 0.373 nan 8.310 nan 0.000 0.512 104 Y N 1.532 121.848 120.300 0.026 0.000 2.658 104 Y HA 0.286 4.835 4.550 -0.001 0.000 0.276 104 Y C 0.187 176.103 175.900 0.027 0.000 1.167 104 Y CA -0.536 57.580 58.100 0.027 0.000 1.230 104 Y CB 0.033 38.511 38.460 0.031 0.000 1.144 104 Y HN 0.116 nan 8.280 nan 0.000 0.529 105 D N 0.100 120.564 120.400 0.107 0.000 2.983 105 D HA -0.226 4.413 4.640 -0.001 0.000 0.225 105 D C -0.336 176.017 176.300 0.088 0.000 1.174 105 D CA 0.862 54.908 54.000 0.077 0.000 0.831 105 D CB -1.402 39.434 40.800 0.061 0.000 1.104 105 D HN 0.375 nan 8.370 nan 0.000 0.421 106 I N 1.684 122.319 120.570 0.108 0.000 2.379 106 I HA 0.104 4.274 4.170 -0.001 0.000 0.290 106 I C -1.466 174.687 176.117 0.060 0.000 1.063 106 I CA -1.602 59.746 61.300 0.080 0.000 1.351 106 I CB 0.887 38.934 38.000 0.079 0.000 1.410 106 I HN -0.269 nan 8.210 nan 0.000 0.505 107 P HA 0.069 nan 4.420 nan 0.000 0.232 107 P C -0.166 177.156 177.300 0.037 0.000 1.738 107 P CA -0.057 63.066 63.100 0.039 0.000 0.948 107 P CB -0.224 31.496 31.700 0.033 0.000 1.943 108 A N 1.557 124.402 122.820 0.040 0.000 2.371 108 A HA 0.503 4.822 4.320 -0.001 0.000 0.257 108 A C 0.391 177.999 177.584 0.041 0.000 1.089 108 A CA -0.221 51.840 52.037 0.040 0.000 0.794 108 A CB 0.517 19.541 19.000 0.040 0.000 1.029 108 A HN 0.316 nan 8.150 nan 0.000 0.488 109 V N -0.432 119.509 119.914 0.046 0.000 3.049 109 V HA 0.782 4.902 4.120 -0.001 0.000 0.309 109 V C -0.035 176.097 176.094 0.064 0.000 1.148 109 V CA -0.345 61.983 62.300 0.047 0.000 0.990 109 V CB 1.416 33.262 31.823 0.038 0.000 1.039 109 V HN 1.118 nan 8.190 nan 0.000 0.430 110 S N 3.705 119.447 115.700 0.070 0.000 2.474 110 S HA 0.623 5.093 4.470 -0.001 0.000 0.276 110 S C -0.361 174.295 174.600 0.093 0.000 1.227 110 S CA -0.580 57.681 58.200 0.102 0.000 1.050 110 S CB -0.087 63.181 63.200 0.113 0.000 0.939 110 S HN 0.630 nan 8.310 nan 0.000 0.490 111 I N 5.279 125.908 120.570 0.099 0.000 2.354 111 I HA 0.309 4.478 4.170 -0.001 0.000 0.286 111 I C 0.155 176.275 176.117 0.005 0.000 1.007 111 I CA -0.243 61.107 61.300 0.084 0.000 1.167 111 I CB 1.167 39.239 38.000 0.120 0.000 1.320 111 I HN 0.755 nan 8.210 nan 0.000 0.458 112 Q N 8.602 128.455 119.800 0.089 0.000 2.425 112 Q HA 0.373 4.712 4.340 -0.001 0.000 0.254 112 Q C -2.035 174.016 176.000 0.085 0.000 1.032 112 Q CA -1.517 54.312 55.803 0.044 0.000 0.798 112 Q CB 2.178 31.042 28.738 0.211 0.000 1.210 112 Q HN 0.297 nan 8.270 nan 0.000 0.491 113 P HA -0.189 nan 4.420 nan 0.000 0.216 113 P C 1.178 178.313 177.300 -0.274 0.000 1.153 113 P CA 1.530 64.357 63.100 -0.454 0.000 0.848 113 P CB 0.158 31.568 31.700 -0.484 0.000 0.787 114 S N -1.187 114.467 115.700 -0.076 0.000 2.423 114 S HA -0.187 4.282 4.470 -0.001 0.000 0.238 114 S C 1.961 176.690 174.600 0.214 0.000 1.028 114 S CA 1.837 60.080 58.200 0.072 0.000 1.000 114 S CB -1.603 61.622 63.200 0.041 0.000 0.797 114 S HN 0.062 nan 8.310 nan 0.000 0.487 115 S N 0.718 116.552 115.700 0.223 0.000 2.470 115 S HA 0.266 4.735 4.470 -0.001 0.000 0.225 115 S C 1.050 175.834 174.600 0.306 0.000 1.006 115 S CA 0.805 59.169 58.200 0.274 0.000 0.934 115 S CB -0.274 63.083 63.200 0.261 0.000 0.778 115 S HN 0.929 nan 8.310 nan 0.000 0.517 116 F N -2.151 117.766 119.950 -0.056 0.000 3.021 116 F HA 0.498 5.025 4.527 -0.001 0.000 0.376 116 F C -0.339 175.383 175.800 -0.130 0.000 1.075 116 F CA -0.549 57.403 58.000 -0.080 0.000 1.073 116 F CB 0.438 39.388 39.000 -0.083 0.000 1.243 116 F HN -0.255 nan 8.300 nan 0.000 0.540 117 V N 3.566 123.018 119.914 -0.769 0.000 2.406 117 V HA 0.406 4.525 4.120 -0.001 0.000 0.272 117 V C -0.048 175.885 176.094 -0.269 0.000 1.043 117 V CA -0.744 61.129 62.300 -0.712 0.000 0.915 117 V CB 1.328 32.565 31.823 -0.976 0.000 0.988 117 V HN 0.102 nan 8.190 nan 0.000 0.466 118 V N 6.036 125.850 119.914 -0.166 0.000 2.357 118 V HA 0.314 4.434 4.120 -0.001 0.000 0.284 118 V C -0.038 176.044 176.094 -0.020 0.000 1.018 118 V CA -0.410 61.862 62.300 -0.047 0.000 0.841 118 V CB 1.301 33.108 31.823 -0.026 0.000 0.991 118 V HN 0.784 nan 8.190 nan 0.000 0.437 119 F N 4.415 124.322 119.950 -0.071 0.000 2.705 119 F HA 0.484 5.010 4.527 -0.001 0.000 0.355 119 F C 1.356 177.144 175.800 -0.020 0.000 1.172 119 F CA -0.300 57.674 58.000 -0.044 0.000 1.332 119 F CB -0.217 38.769 39.000 -0.023 0.000 1.621 119 F HN 0.605 nan 8.300 nan 0.000 0.605 120 G N 1.016 109.850 108.800 0.058 0.000 2.572 120 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.261 120 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.261 120 G C 0.631 175.557 174.900 0.043 0.000 1.197 120 G CA -0.430 44.707 45.100 0.062 0.000 0.870 120 G HN 0.406 nan 8.290 nan 0.000 0.548 121 D N -0.424 120.017 120.400 0.068 0.000 2.345 121 D HA -0.163 4.476 4.640 -0.001 0.000 0.190 121 D C 1.080 177.385 176.300 0.008 0.000 1.024 121 D CA 1.533 55.568 54.000 0.058 0.000 0.893 121 D CB 0.136 40.962 40.800 0.045 0.000 0.907 121 D HN 0.311 nan 8.370 nan 0.000 0.452 122 K N 0.595 120.985 120.400 -0.016 0.000 2.316 122 K HA 0.246 4.566 4.320 -0.001 0.000 0.267 122 K C -0.993 175.549 176.600 -0.097 0.000 1.025 122 K CA -0.864 55.399 56.287 -0.040 0.000 0.896 122 K CB 0.720 33.216 32.500 -0.008 0.000 1.124 122 K HN -0.128 nan 8.250 nan 0.000 0.451 123 L N 6.205 127.308 121.223 -0.200 0.000 2.640 123 L HA 0.128 4.467 4.340 -0.001 0.000 0.280 123 L C -0.863 175.905 176.870 -0.171 0.000 1.229 123 L CA 1.081 55.716 54.840 -0.341 0.000 0.919 123 L CB -0.251 41.509 42.059 -0.499 0.000 1.168 123 L HN 0.634 nan 8.230 nan 0.000 0.496 124 I N 7.199 127.680 120.570 -0.149 0.000 2.378 124 I HA 0.362 4.532 4.170 -0.001 0.000 0.291 124 I C -0.582 175.523 176.117 -0.019 0.000 0.992 124 I CA -0.293 60.986 61.300 -0.035 0.000 1.154 124 I CB 0.864 38.853 38.000 -0.018 0.000 1.315 124 I HN 0.648 nan 8.210 nan 0.000 0.448 125 F N 5.745 125.626 119.950 -0.114 0.000 3.613 125 F HA 0.113 4.639 4.527 -0.001 0.000 0.422 125 F C -0.798 175.098 175.800 0.161 0.000 1.068 125 F CA -0.995 56.924 58.000 -0.134 0.000 1.450 125 F CB 0.546 39.269 39.000 -0.462 0.000 2.555 125 F HN 0.428 nan 8.300 nan 0.000 0.763 126 D N 3.425 124.198 120.400 0.622 0.000 2.382 126 D HA 0.067 4.706 4.640 -0.001 0.000 0.259 126 D C 1.176 177.804 176.300 0.546 0.000 1.224 126 D CA 0.591 54.873 54.000 0.469 0.000 0.894 126 D CB 1.611 42.600 40.800 0.315 0.000 1.127 126 D HN 0.547 nan 8.370 nan 0.000 0.487 127 T N -0.155 114.606 114.554 0.346 0.000 3.122 127 T HA 0.050 4.400 4.350 -0.001 0.000 0.250 127 T C 1.717 176.503 174.700 0.144 0.000 1.067 127 T CA -0.120 62.132 62.100 0.254 0.000 0.966 127 T CB 0.057 68.978 68.868 0.088 0.000 1.002 127 T HN 0.147 nan 8.240 nan 0.000 0.542 128 S N 2.265 118.037 115.700 0.120 0.000 2.359 128 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 128 S C 2.576 177.201 174.600 0.042 0.000 1.039 128 S CA 1.419 59.657 58.200 0.062 0.000 1.042 128 S CB -0.910 62.319 63.200 0.049 0.000 0.915 128 S HN 0.810 nan 8.310 nan 0.000 0.439 129 A N 1.466 124.304 122.820 0.030 0.000 1.883 129 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 129 A C 2.115 179.715 177.584 0.027 0.000 1.186 129 A CA 1.525 53.561 52.037 -0.002 0.000 0.624 129 A CB -0.832 18.126 19.000 -0.071 0.000 0.822 129 A HN 0.502 nan 8.150 nan 0.000 0.444 130 I N -0.509 120.103 120.570 0.069 0.000 2.226 130 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 130 I C 2.451 178.594 176.117 0.045 0.000 1.100 130 I CA 1.674 63.019 61.300 0.074 0.000 1.374 130 I CB -0.377 37.695 38.000 0.120 0.000 1.057 130 I HN 0.348 nan 8.210 nan 0.000 0.413 131 K N 0.452 120.875 120.400 0.038 0.000 2.026 131 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 131 K C 2.068 178.678 176.600 0.017 0.000 1.048 131 K CA 1.169 57.468 56.287 0.020 0.000 0.929 131 K CB -0.179 32.330 32.500 0.015 0.000 0.713 131 K HN 0.254 nan 8.250 nan 0.000 0.439 132 E N 0.915 121.125 120.200 0.017 0.000 2.058 132 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 132 E C 2.042 178.650 176.600 0.013 0.000 0.997 132 E CA 1.391 57.798 56.400 0.012 0.000 0.801 132 E CB -0.190 29.515 29.700 0.008 0.000 0.746 132 E HN 0.352 nan 8.360 nan 0.000 0.450 133 M N 0.228 119.837 119.600 0.017 0.000 2.149 133 M HA -0.183 4.297 4.480 -0.001 0.000 0.261 133 M C 2.389 178.701 176.300 0.019 0.000 1.064 133 M CA 1.254 56.565 55.300 0.018 0.000 1.102 133 M CB -0.316 32.299 32.600 0.024 0.000 1.369 133 M HN 0.063 nan 8.290 nan 0.000 0.408 134 L N -0.404 120.831 121.223 0.019 0.000 2.093 134 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 134 L C 2.372 179.251 176.870 0.015 0.000 1.085 134 L CA 1.136 55.986 54.840 0.017 0.000 0.755 134 L CB -0.614 41.453 42.059 0.014 0.000 0.904 134 L HN 0.265 nan 8.230 nan 0.000 0.435 135 K N 0.003 120.411 120.400 0.013 0.000 2.211 135 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 135 K C 1.769 178.377 176.600 0.013 0.000 1.047 135 K CA 0.913 57.207 56.287 0.012 0.000 0.935 135 K CB 0.039 32.545 32.500 0.010 0.000 0.728 135 K HN 0.243 nan 8.250 nan 0.000 0.452 136 R N 0.210 120.718 120.500 0.014 0.000 2.317 136 R HA 0.098 4.437 4.340 -0.001 0.000 0.208 136 R C 0.007 176.318 176.300 0.017 0.000 0.914 136 R CA 0.113 56.222 56.100 0.015 0.000 1.060 136 R CB -0.702 29.607 30.300 0.014 0.000 1.015 136 R HN 0.329 nan 8.270 nan 0.000 0.498 137 N N 0.449 119.160 118.700 0.018 0.000 2.776 137 N HA -0.169 4.570 4.740 -0.001 0.000 0.250 137 N C -0.751 174.772 175.510 0.021 0.000 1.112 137 N CA 0.041 53.103 53.050 0.020 0.000 0.733 137 N CB -1.007 37.494 38.487 0.023 0.000 1.097 137 N HN 0.156 nan 8.380 nan 0.000 0.558 138 L N 0.389 121.624 121.223 0.021 0.000 2.456 138 L HA 0.401 4.741 4.340 -0.001 0.000 0.257 138 L C 0.722 177.606 176.870 0.024 0.000 1.162 138 L CA -0.473 54.381 54.840 0.023 0.000 0.808 138 L CB 0.979 43.052 42.059 0.023 0.000 1.136 138 L HN -0.161 nan 8.230 nan 0.000 0.466 139 V N 2.430 122.360 119.914 0.027 0.000 2.284 139 V HA 0.241 4.361 4.120 -0.001 0.000 0.274 139 V C -2.245 173.871 176.094 0.037 0.000 1.023 139 V CA -1.646 60.671 62.300 0.027 0.000 0.808 139 V CB 1.019 32.856 31.823 0.023 0.000 1.035 139 V HN 0.560 nan 8.190 nan 0.000 0.445 140 P HA 0.103 nan 4.420 nan 0.000 0.267 140 P C -0.477 176.862 177.300 0.064 0.000 1.209 140 P CA 0.254 63.389 63.100 0.058 0.000 0.763 140 P CB 0.688 32.428 31.700 0.067 0.000 0.816 141 V N 6.204 126.165 119.914 0.078 0.000 2.347 141 V HA 0.348 4.468 4.120 -0.001 0.000 0.280 141 V C 0.447 176.600 176.094 0.098 0.000 1.021 141 V CA -0.361 61.998 62.300 0.097 0.000 0.847 141 V CB 0.709 32.601 31.823 0.115 0.000 0.990 141 V HN 0.378 nan 8.190 nan 0.000 0.444 142 I N 5.249 125.846 120.570 0.044 0.000 2.525 142 I HA 0.651 4.821 4.170 -0.001 0.000 0.301 142 I C -0.315 175.681 176.117 -0.202 0.000 0.992 142 I CA -0.659 60.610 61.300 -0.052 0.000 1.162 142 I CB 1.819 39.834 38.000 0.025 0.000 1.332 142 I HN 0.855 nan 8.210 nan 0.000 0.458 143 H N 1.717 120.635 119.070 -0.253 0.000 2.851 143 H HA 0.680 5.236 4.556 -0.001 0.000 0.372 143 H C -0.181 175.026 175.328 -0.202 0.000 1.158 143 H CA -1.050 54.700 56.048 -0.498 0.000 1.159 143 H CB 0.905 30.276 29.762 -0.651 0.000 1.757 143 H HN 0.694 nan 8.280 nan 0.000 0.546 144 G N 1.097 109.890 108.800 -0.012 0.000 2.391 144 G HA2 0.325 4.284 3.960 -0.001 0.000 0.234 144 G HA3 0.325 4.284 3.960 -0.001 0.000 0.234 144 G C -0.679 174.284 174.900 0.105 0.000 1.284 144 G CA 0.402 45.523 45.100 0.034 0.000 0.873 144 G HN 0.796 nan 8.290 nan 0.000 0.549 145 D N 0.046 120.451 120.400 0.009 0.000 2.677 145 D HA 0.369 5.008 4.640 -0.001 0.000 0.298 145 D C -0.834 175.386 176.300 -0.133 0.000 1.250 145 D CA -0.715 53.277 54.000 -0.013 0.000 0.888 145 D CB 1.936 42.719 40.800 -0.029 0.000 1.397 145 D HN 0.253 nan 8.370 nan 0.000 0.461 146 I N 1.642 122.054 120.570 -0.264 0.000 2.428 146 I HA 0.473 4.643 4.170 -0.001 0.000 0.289 146 I C -0.542 175.374 176.117 -0.334 0.000 1.019 146 I CA -0.101 60.951 61.300 -0.413 0.000 1.351 146 I CB 0.799 38.341 38.000 -0.762 0.000 1.412 146 I HN 0.240 nan 8.210 nan 0.000 0.513 147 V N 6.107 125.947 119.914 -0.124 0.000 3.114 147 V HA 0.578 4.697 4.120 -0.001 0.000 0.308 147 V C -0.353 175.876 176.094 0.225 0.000 1.168 147 V CA -1.039 61.315 62.300 0.090 0.000 1.015 147 V CB 1.616 33.447 31.823 0.014 0.000 1.050 147 V HN 0.544 nan 8.190 nan 0.000 0.433 148 I N 2.476 123.192 120.570 0.243 0.000 2.754 148 I HA 0.344 4.513 4.170 -0.001 0.000 0.285 148 I C 0.054 176.201 176.117 0.050 0.000 1.166 148 I CA 0.755 62.123 61.300 0.112 0.000 1.417 148 I CB 0.745 38.759 38.000 0.023 0.000 1.382 148 I HN 0.934 nan 8.210 nan 0.000 0.588 149 D N 5.258 125.638 120.400 -0.033 0.000 2.421 149 D HA 0.075 4.714 4.640 -0.001 0.000 0.254 149 D C 0.444 176.723 176.300 -0.034 0.000 1.238 149 D CA -0.364 53.648 54.000 0.020 0.000 0.919 149 D CB 0.997 41.818 40.800 0.035 0.000 1.152 149 D HN 0.512 nan 8.370 nan 0.000 0.552 150 D N 2.966 123.361 120.400 -0.009 0.000 2.411 150 D HA -0.184 4.455 4.640 -0.001 0.000 0.226 150 D C 1.024 177.314 176.300 -0.016 0.000 0.988 150 D CA 0.890 54.874 54.000 -0.027 0.000 0.938 150 D CB 0.327 41.120 40.800 -0.011 0.000 0.883 150 D HN 0.442 nan 8.370 nan 0.000 0.525 151 K N -0.497 119.904 120.400 0.001 0.000 2.309 151 K HA 0.116 4.435 4.320 -0.001 0.000 0.210 151 K C 1.022 177.620 176.600 -0.003 0.000 1.114 151 K CA -0.139 56.153 56.287 0.009 0.000 0.912 151 K CB 0.414 32.937 32.500 0.039 0.000 1.198 151 K HN -0.142 nan 8.250 nan 0.000 0.471 152 N N 0.183 118.885 118.700 0.003 0.000 2.270 152 N HA 0.103 4.842 4.740 -0.001 0.000 0.198 152 N C 0.726 176.216 175.510 -0.032 0.000 1.117 152 N CA 0.888 53.945 53.050 0.012 0.000 0.845 152 N CB 1.397 39.914 38.487 0.050 0.000 0.980 152 N HN 0.548 nan 8.380 nan 0.000 0.486 153 G N 0.731 109.434 108.800 -0.162 0.000 4.526 153 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.217 153 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.217 153 G C -0.469 173.978 174.900 -0.756 0.000 1.428 153 G CA 0.165 44.967 45.100 -0.496 0.000 0.928 153 G HN 0.359 nan 8.290 nan 0.000 0.639 154 Y N 0.387 120.705 120.300 0.030 0.000 2.512 154 Y HA 0.871 5.421 4.550 -0.001 0.000 0.348 154 Y C 0.324 176.168 175.900 -0.094 0.000 0.990 154 Y CA -0.650 57.370 58.100 -0.134 0.000 1.033 154 Y CB 2.056 40.232 38.460 -0.473 0.000 1.259 154 Y HN 0.704 nan 8.280 nan 0.000 0.461 155 R N 1.088 121.575 120.500 -0.020 0.000 2.774 155 R HA 0.692 5.031 4.340 -0.001 0.000 0.272 155 R C -2.065 174.182 176.300 -0.088 0.000 1.000 155 R CA -0.552 55.533 56.100 -0.026 0.000 0.906 155 R CB 1.330 31.482 30.300 -0.246 0.000 1.227 155 R HN 0.822 nan 8.270 nan 0.000 0.468 156 I N 4.410 124.968 120.570 -0.020 0.000 2.417 156 I HA 0.275 4.445 4.170 -0.001 0.000 0.283 156 I C 0.251 176.342 176.117 -0.044 0.000 1.121 156 I CA -0.599 60.685 61.300 -0.026 0.000 1.211 156 I CB 0.634 38.674 38.000 0.067 0.000 1.492 156 I HN 0.602 nan 8.210 nan 0.000 0.522 157 I N 4.238 124.793 120.570 -0.026 0.000 2.906 157 I HA -0.129 4.041 4.170 -0.001 0.000 0.302 157 I C 0.875 177.043 176.117 0.086 0.000 1.220 157 I CA 0.838 62.196 61.300 0.096 0.000 1.441 157 I CB 0.636 38.738 38.000 0.170 0.000 1.336 157 I HN 0.578 nan 8.210 nan 0.000 0.565 158 S N 4.813 120.605 115.700 0.154 0.000 2.739 158 S HA 0.538 5.008 4.470 -0.001 0.000 0.306 158 S C 1.001 175.706 174.600 0.175 0.000 1.115 158 S CA -0.215 58.075 58.200 0.150 0.000 0.985 158 S CB 1.474 64.781 63.200 0.179 0.000 1.133 158 S HN 0.798 nan 8.310 nan 0.000 0.541 159 G N 0.505 109.403 108.800 0.164 0.000 2.442 159 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.219 159 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.219 159 G C 0.775 175.807 174.900 0.220 0.000 1.141 159 G CA 0.853 46.050 45.100 0.161 0.000 0.763 159 G HN 0.771 nan 8.290 nan 0.000 0.554 160 D N 0.706 121.272 120.400 0.276 0.000 2.263 160 D HA -0.053 4.587 4.640 -0.001 0.000 0.208 160 D C 1.816 178.252 176.300 0.228 0.000 0.971 160 D CA 0.744 54.922 54.000 0.297 0.000 0.867 160 D CB -0.008 40.989 40.800 0.328 0.000 0.929 160 D HN 0.263 nan 8.370 nan 0.000 0.492 161 D N -0.027 120.530 120.400 0.261 0.000 2.144 161 D HA 0.028 4.667 4.640 -0.001 0.000 0.207 161 D C 2.410 178.819 176.300 0.182 0.000 0.970 161 D CA 0.181 54.322 54.000 0.234 0.000 0.853 161 D CB -0.102 40.908 40.800 0.349 0.000 1.007 161 D HN 0.230 nan 8.370 nan 0.000 0.469 162 I N 1.009 121.688 120.570 0.182 0.000 2.208 162 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 162 I C 2.533 178.733 176.117 0.139 0.000 1.097 162 I CA 0.653 62.058 61.300 0.175 0.000 1.363 162 I CB -0.299 37.811 38.000 0.183 0.000 1.051 162 I HN -0.134 nan 8.210 nan 0.000 0.413 163 V N 1.887 121.874 119.914 0.120 0.000 2.220 163 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 163 V C -0.090 176.041 176.094 0.062 0.000 1.049 163 V CA 2.469 64.805 62.300 0.060 0.000 1.003 163 V CB -1.951 29.885 31.823 0.022 0.000 0.634 163 V HN 0.318 nan 8.190 nan 0.000 0.444 164 P HA -0.241 nan 4.420 nan 0.000 0.214 164 P C 1.586 178.906 177.300 0.034 0.000 1.163 164 P CA 1.953 65.097 63.100 0.074 0.000 0.883 164 P CB -0.290 31.454 31.700 0.073 0.000 0.788 165 Y N 1.139 121.399 120.300 -0.067 0.000 2.002 165 Y HA -0.263 4.286 4.550 -0.001 0.000 0.268 165 Y C 2.513 178.311 175.900 -0.171 0.000 1.177 165 Y CA 1.870 59.891 58.100 -0.131 0.000 1.111 165 Y CB -1.269 37.087 38.460 -0.172 0.000 0.952 165 Y HN -0.250 nan 8.280 nan 0.000 0.491 166 L N -0.510 120.663 121.223 -0.084 0.000 2.046 166 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 166 L C 2.817 179.588 176.870 -0.165 0.000 1.077 166 L CA 1.040 55.770 54.840 -0.184 0.000 0.747 166 L CB -1.087 40.924 42.059 -0.081 0.000 0.896 166 L HN 0.412 nan 8.230 nan 0.000 0.432 167 A N 0.404 123.165 122.820 -0.098 0.000 1.917 167 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 167 A C 2.045 179.568 177.584 -0.102 0.000 1.182 167 A CA 2.615 54.608 52.037 -0.073 0.000 0.633 167 A CB -0.743 18.238 19.000 -0.032 0.000 0.819 167 A HN 0.492 nan 8.150 nan 0.000 0.448 168 N N -0.981 117.630 118.700 -0.148 0.000 2.197 168 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 168 N C 1.721 177.092 175.510 -0.231 0.000 1.030 168 N CA 1.414 54.365 53.050 -0.165 0.000 0.851 168 N CB -0.236 38.151 38.487 -0.166 0.000 1.003 168 N HN 0.415 nan 8.380 nan 0.000 0.430 169 E N 0.103 120.067 120.200 -0.395 0.000 2.209 169 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 169 E C 1.180 177.634 176.600 -0.243 0.000 0.993 169 E CA 1.227 57.369 56.400 -0.430 0.000 0.819 169 E CB -0.108 29.117 29.700 -0.791 0.000 0.745 169 E HN 0.491 nan 8.360 nan 0.000 0.477 170 L N -1.084 120.025 121.223 -0.190 0.000 2.731 170 L HA 0.269 4.608 4.340 -0.001 0.000 0.240 170 L C 0.456 177.279 176.870 -0.077 0.000 1.120 170 L CA -0.074 54.699 54.840 -0.111 0.000 0.913 170 L CB 0.372 42.378 42.059 -0.088 0.000 1.213 170 L HN 0.023 nan 8.230 nan 0.000 0.515 171 K N 1.370 121.720 120.400 -0.083 0.000 3.200 171 K HA -0.150 4.170 4.320 -0.001 0.000 0.272 171 K C 0.039 176.619 176.600 -0.033 0.000 1.150 171 K CA 0.684 56.939 56.287 -0.053 0.000 0.801 171 K CB -1.674 30.801 32.500 -0.043 0.000 1.269 171 K HN 0.318 nan 8.250 nan 0.000 0.500 172 A N 0.920 123.719 122.820 -0.035 0.000 2.540 172 A HA 0.130 4.450 4.320 -0.001 0.000 0.239 172 A C 1.023 178.608 177.584 0.001 0.000 1.061 172 A CA 0.538 52.565 52.037 -0.017 0.000 0.758 172 A CB 0.225 19.213 19.000 -0.021 0.000 0.991 172 A HN 0.406 nan 8.150 nan 0.000 0.502 173 D N 0.164 120.571 120.400 0.013 0.000 2.162 173 D HA 0.083 4.723 4.640 -0.001 0.000 0.203 173 D C 0.216 176.542 176.300 0.044 0.000 0.967 173 D CA 1.117 55.134 54.000 0.028 0.000 0.840 173 D CB -0.048 40.773 40.800 0.035 0.000 0.972 173 D HN 0.356 nan 8.370 nan 0.000 0.482 174 L N 0.219 121.469 121.223 0.044 0.000 2.422 174 L HA 0.463 4.802 4.340 -0.001 0.000 0.264 174 L C -1.652 175.254 176.870 0.059 0.000 0.984 174 L CA -0.681 54.203 54.840 0.072 0.000 0.819 174 L CB 2.279 44.382 42.059 0.073 0.000 1.330 174 L HN -0.210 nan 8.230 nan 0.000 0.410 175 I N 5.581 126.209 120.570 0.097 0.000 2.436 175 I HA 0.455 4.624 4.170 -0.001 0.000 0.289 175 I C -1.079 175.110 176.117 0.120 0.000 1.010 175 I CA -0.566 60.764 61.300 0.050 0.000 1.098 175 I CB 1.773 39.796 38.000 0.038 0.000 1.266 175 I HN 0.438 nan 8.210 nan 0.000 0.434 176 L N 6.642 127.880 121.223 0.025 0.000 2.356 176 L HA 0.455 4.795 4.340 -0.001 0.000 0.277 176 L C -1.438 175.424 176.870 -0.013 0.000 0.996 176 L CA -0.779 54.185 54.840 0.206 0.000 0.822 176 L CB 1.617 43.838 42.059 0.270 0.000 1.256 176 L HN 0.461 nan 8.230 nan 0.000 0.413 177 Y N 2.014 122.436 120.300 0.203 0.000 2.712 177 Y HA 0.508 5.057 4.550 -0.001 0.000 0.328 177 Y C 0.588 176.264 175.900 -0.374 0.000 0.995 177 Y CA -0.538 57.555 58.100 -0.012 0.000 1.283 177 Y CB 1.614 40.091 38.460 0.028 0.000 1.092 177 Y HN 0.637 nan 8.280 nan 0.000 0.519 178 A N 2.512 125.128 122.820 -0.339 0.000 2.366 178 A HA 0.677 4.997 4.320 -0.001 0.000 0.272 178 A C 0.357 177.772 177.584 -0.281 0.000 1.135 178 A CA 0.228 51.879 52.037 -0.645 0.000 0.804 178 A CB 0.714 19.512 19.000 -0.338 0.000 1.064 178 A HN 0.609 nan 8.150 nan 0.000 0.499 179 T N -0.363 114.018 114.554 -0.289 0.000 2.661 179 T HA 0.392 4.741 4.350 -0.001 0.000 0.305 179 T C -0.568 174.089 174.700 -0.072 0.000 1.441 179 T CA 0.279 62.314 62.100 -0.109 0.000 0.999 179 T CB 0.983 69.817 68.868 -0.057 0.000 1.650 179 T HN 0.674 nan 8.240 nan 0.000 0.489 180 D N 0.631 121.016 120.400 -0.025 0.000 2.328 180 D HA 0.190 4.829 4.640 -0.001 0.000 0.226 180 D C 0.729 177.033 176.300 0.006 0.000 1.066 180 D CA 0.129 54.126 54.000 -0.005 0.000 0.861 180 D CB -0.413 40.388 40.800 0.001 0.000 0.912 180 D HN 0.470 nan 8.370 nan 0.000 0.521 181 V N -3.250 116.667 119.914 0.004 0.000 2.680 181 V HA 0.356 4.475 4.120 -0.001 0.000 0.309 181 V C 0.456 176.576 176.094 0.044 0.000 1.052 181 V CA -0.947 61.367 62.300 0.023 0.000 0.908 181 V CB 2.167 34.002 31.823 0.020 0.000 1.001 181 V HN -0.220 nan 8.190 nan 0.000 0.431 182 D N 2.504 122.940 120.400 0.061 0.000 2.411 182 D HA 0.253 4.893 4.640 -0.001 0.000 0.226 182 D C 0.896 177.267 176.300 0.118 0.000 0.988 182 D CA 1.813 55.869 54.000 0.094 0.000 0.938 182 D CB 0.278 41.124 40.800 0.075 0.000 0.883 182 D HN 1.243 nan 8.370 nan 0.000 0.525 183 G N -0.787 108.069 108.800 0.094 0.000 2.357 183 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.289 183 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.289 183 G C -1.055 173.879 174.900 0.056 0.000 1.302 183 G CA -0.824 44.338 45.100 0.103 0.000 0.936 183 G HN -0.006 nan 8.290 nan 0.000 0.513 184 V N 1.064 121.004 119.914 0.043 0.000 2.485 184 V HA 0.283 4.402 4.120 -0.001 0.000 0.287 184 V C 0.788 176.887 176.094 0.007 0.000 1.022 184 V CA 0.301 62.612 62.300 0.017 0.000 1.067 184 V CB 0.435 32.261 31.823 0.004 0.000 0.967 184 V HN 0.530 nan 8.190 nan 0.000 0.479 185 L N 6.799 128.030 121.223 0.012 0.000 2.264 185 L HA 0.528 4.867 4.340 -0.001 0.000 0.289 185 L C -0.343 176.508 176.870 -0.032 0.000 1.044 185 L CA -0.308 54.535 54.840 0.004 0.000 0.807 185 L CB 1.108 43.185 42.059 0.030 0.000 1.192 185 L HN 0.413 nan 8.230 nan 0.000 0.425 186 I N 3.187 123.686 120.570 -0.119 0.000 2.436 186 I HA 0.217 4.386 4.170 -0.001 0.000 0.289 186 I C 0.002 176.010 176.117 -0.181 0.000 1.010 186 I CA -0.272 60.829 61.300 -0.333 0.000 1.098 186 I CB 1.619 39.324 38.000 -0.492 0.000 1.266 186 I HN 0.648 nan 8.210 nan 0.000 0.434 187 D N 4.369 124.744 120.400 -0.042 0.000 2.882 187 D HA -0.286 4.353 4.640 -0.001 0.000 0.229 187 D C 0.753 177.078 176.300 0.041 0.000 1.167 187 D CA 1.300 55.343 54.000 0.072 0.000 0.759 187 D CB -0.977 39.837 40.800 0.023 0.000 1.088 187 D HN 0.979 nan 8.370 nan 0.000 0.425 188 N N -1.245 117.480 118.700 0.042 0.000 2.869 188 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 188 N C -0.393 175.124 175.510 0.012 0.000 1.104 188 N CA 1.134 54.203 53.050 0.031 0.000 0.760 188 N CB -0.397 38.111 38.487 0.034 0.000 1.108 188 N HN 0.443 nan 8.380 nan 0.000 0.555 189 K N 1.057 121.452 120.400 -0.009 0.000 2.443 189 K HA 0.435 4.755 4.320 -0.001 0.000 0.252 189 K C -2.831 173.760 176.600 -0.016 0.000 0.933 189 K CA -1.783 54.497 56.287 -0.010 0.000 0.792 189 K CB 1.873 34.362 32.500 -0.019 0.000 1.185 189 K HN -0.163 nan 8.250 nan 0.000 0.425 190 P HA 0.095 nan 4.420 nan 0.000 0.274 190 P C 0.042 177.348 177.300 0.010 0.000 1.291 190 P CA -0.208 62.902 63.100 0.017 0.000 0.815 190 P CB -0.168 31.559 31.700 0.045 0.000 0.897 191 I N 0.694 121.258 120.570 -0.010 0.000 2.668 191 I HA 0.019 4.189 4.170 -0.001 0.000 0.285 191 I C 1.671 177.794 176.117 0.008 0.000 1.168 191 I CA -0.243 61.047 61.300 -0.016 0.000 1.424 191 I CB 0.347 38.324 38.000 -0.039 0.000 1.377 191 I HN 0.317 nan 8.210 nan 0.000 0.560 192 K N 5.821 126.227 120.400 0.010 0.000 2.113 192 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 192 K C 0.950 177.562 176.600 0.019 0.000 1.047 192 K CA 1.444 57.748 56.287 0.028 0.000 0.928 192 K CB 0.236 32.748 32.500 0.020 0.000 0.716 192 K HN 0.870 nan 8.250 nan 0.000 0.446 193 R N -0.903 119.588 120.500 -0.016 0.000 2.747 193 R HA 0.437 4.776 4.340 -0.001 0.000 0.272 193 R C -1.735 174.524 176.300 -0.068 0.000 1.032 193 R CA -0.726 55.341 56.100 -0.055 0.000 0.896 193 R CB 1.188 31.450 30.300 -0.063 0.000 1.253 193 R HN 0.072 nan 8.270 nan 0.000 0.461 194 I N 2.071 122.575 120.570 -0.111 0.000 2.627 194 I HA 0.281 4.451 4.170 -0.001 0.000 0.288 194 I C -1.201 174.765 176.117 -0.252 0.000 1.202 194 I CA -0.666 60.571 61.300 -0.104 0.000 1.050 194 I CB 2.163 40.147 38.000 -0.027 0.000 1.264 194 I HN 0.652 nan 8.210 nan 0.000 0.429 195 D N 4.100 124.353 120.400 -0.245 0.000 2.707 195 D HA 0.292 4.932 4.640 -0.001 0.000 0.223 195 D C 0.747 176.857 176.300 -0.316 0.000 1.208 195 D CA -0.388 53.357 54.000 -0.425 0.000 1.081 195 D CB 0.664 41.322 40.800 -0.237 0.000 1.216 195 D HN 0.495 nan 8.370 nan 0.000 0.633 196 K N -0.014 120.288 120.400 -0.163 0.000 2.361 196 K HA 0.109 4.428 4.320 -0.001 0.000 0.196 196 K C 0.836 177.479 176.600 0.073 0.000 1.039 196 K CA 0.588 56.922 56.287 0.080 0.000 1.001 196 K CB 0.183 32.722 32.500 0.066 0.000 0.795 196 K HN 0.022 nan 8.250 nan 0.000 0.495 197 N N 2.644 121.354 118.700 0.016 0.000 2.202 197 N HA -0.139 4.600 4.740 -0.001 0.000 0.191 197 N C 1.320 176.867 175.510 0.062 0.000 1.054 197 N CA 1.603 54.669 53.050 0.026 0.000 0.877 197 N CB -0.762 37.722 38.487 -0.004 0.000 1.057 197 N HN 0.400 nan 8.380 nan 0.000 0.456 198 N N 1.694 120.418 118.700 0.040 0.000 2.521 198 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 198 N C 1.361 176.920 175.510 0.082 0.000 1.146 198 N CA 0.021 53.103 53.050 0.053 0.000 0.893 198 N CB -0.361 38.134 38.487 0.013 0.000 0.975 198 N HN 0.421 nan 8.380 nan 0.000 0.451 199 I N -0.293 120.351 120.570 0.124 0.000 2.133 199 I HA -0.285 3.884 4.170 -0.001 0.000 0.238 199 I C 2.139 178.355 176.117 0.166 0.000 1.074 199 I CA 1.110 62.513 61.300 0.172 0.000 1.342 199 I CB -0.282 37.899 38.000 0.301 0.000 1.053 199 I HN 0.013 nan 8.210 nan 0.000 0.404 200 Y N 2.090 122.433 120.300 0.072 0.000 2.030 200 Y HA -0.395 4.154 4.550 -0.001 0.000 0.272 200 Y C 2.414 178.345 175.900 0.052 0.000 1.185 200 Y CA 2.573 60.705 58.100 0.054 0.000 1.120 200 Y CB -0.488 37.998 38.460 0.043 0.000 0.955 200 Y HN 0.139 nan 8.280 nan 0.000 0.495 201 K N -0.104 120.335 120.400 0.064 0.000 2.589 201 K HA -0.017 4.302 4.320 -0.001 0.000 0.192 201 K C 1.346 177.940 176.600 -0.009 0.000 1.029 201 K CA 0.723 56.998 56.287 -0.019 0.000 1.031 201 K CB -0.262 32.283 32.500 0.075 0.000 0.821 201 K HN 0.516 nan 8.250 nan 0.000 0.502 202 I N -0.268 120.302 120.570 -0.001 0.000 3.300 202 I HA -0.139 4.030 4.170 -0.001 0.000 0.279 202 I C 1.418 177.564 176.117 0.047 0.000 1.172 202 I CA -0.041 61.279 61.300 0.033 0.000 1.431 202 I CB 0.048 38.063 38.000 0.025 0.000 1.240 202 I HN 0.068 nan 8.210 nan 0.000 0.453 203 L N 1.227 122.448 121.223 -0.002 0.000 2.129 203 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 203 L C 2.236 179.084 176.870 -0.037 0.000 1.087 203 L CA 1.786 56.615 54.840 -0.017 0.000 0.757 203 L CB -1.839 40.194 42.059 -0.043 0.000 0.896 203 L HN 0.400 nan 8.230 nan 0.000 0.434 204 N N 0.029 118.678 118.700 -0.084 0.000 2.092 204 N HA -0.250 4.490 4.740 -0.001 0.000 0.189 204 N C 1.995 177.501 175.510 -0.006 0.000 1.040 204 N CA 1.229 54.227 53.050 -0.086 0.000 0.845 204 N CB -0.419 37.973 38.487 -0.158 0.000 1.017 204 N HN 0.305 nan 8.380 nan 0.000 0.426 205 Y N 1.265 121.522 120.300 -0.072 0.000 2.139 205 Y HA -0.134 4.415 4.550 -0.001 0.000 0.282 205 Y C 0.872 176.750 175.900 -0.036 0.000 1.179 205 Y CA 1.269 59.343 58.100 -0.044 0.000 1.161 205 Y CB -0.196 38.245 38.460 -0.031 0.000 0.970 205 Y HN 0.039 nan 8.280 nan 0.000 0.511 218 M N 1.068 120.655 119.600 -0.023 0.000 2.474 218 M HA 0.583 5.062 4.480 -0.001 0.000 0.238 218 M C 1.708 178.025 176.300 0.028 0.000 1.111 218 M CA -0.852 54.458 55.300 0.018 0.000 1.025 218 M CB 0.852 33.472 32.600 0.035 0.000 1.348 218 M HN 0.452 nan 8.290 nan 0.000 0.579 219 K N -0.201 120.232 120.400 0.055 0.000 1.973 219 K HA -0.185 4.134 4.320 -0.001 0.000 0.212 219 K C 2.008 178.658 176.600 0.084 0.000 1.047 219 K CA 2.123 58.446 56.287 0.060 0.000 0.937 219 K CB -0.568 31.970 32.500 0.063 0.000 0.721 219 K HN 0.648 nan 8.250 nan 0.000 0.440 220 Y N 1.717 122.007 120.300 -0.017 0.000 2.029 220 Y HA -0.420 4.129 4.550 -0.001 0.000 0.269 220 Y C 2.053 177.943 175.900 -0.016 0.000 1.201 220 Y CA 2.353 60.450 58.100 -0.006 0.000 1.115 220 Y CB -0.028 38.437 38.460 0.009 0.000 0.945 220 Y HN 0.147 nan 8.280 nan 0.000 0.497 221 K N 0.197 120.590 120.400 -0.012 0.000 1.994 221 K HA -0.267 4.052 4.320 -0.001 0.000 0.229 221 K C 1.783 178.294 176.600 -0.148 0.000 1.007 221 K CA 2.079 58.279 56.287 -0.146 0.000 1.072 221 K CB -0.834 31.521 32.500 -0.242 0.000 0.735 221 K HN 0.353 nan 8.250 nan 0.000 0.461 222 I N 1.306 121.806 120.570 -0.118 0.000 2.317 222 I HA -0.453 3.717 4.170 -0.001 0.000 0.244 222 I C 2.423 178.478 176.117 -0.103 0.000 0.986 222 I CA 1.727 62.989 61.300 -0.063 0.000 1.286 222 I CB -0.669 37.322 38.000 -0.014 0.000 0.983 222 I HN 0.399 nan 8.210 nan 0.000 0.422 223 E N 0.661 120.788 120.200 -0.121 0.000 2.017 223 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 223 E C 1.985 178.467 176.600 -0.197 0.000 0.997 223 E CA 1.777 58.083 56.400 -0.158 0.000 0.804 223 E CB -0.154 29.482 29.700 -0.106 0.000 0.757 223 E HN 0.621 nan 8.360 nan 0.000 0.448 224 M N 0.554 120.024 119.600 -0.218 0.000 2.581 224 M HA 0.229 4.708 4.480 -0.001 0.000 0.224 224 M C 1.427 177.657 176.300 -0.117 0.000 1.171 224 M CA 0.570 55.757 55.300 -0.188 0.000 0.993 224 M CB -0.139 32.315 32.600 -0.243 0.000 1.685 224 M HN 0.119 nan 8.290 nan 0.000 0.479 225 I N -1.611 118.900 120.570 -0.098 0.000 4.154 225 I HA 0.198 4.368 4.170 -0.001 0.000 0.334 225 I C 1.927 178.037 176.117 -0.011 0.000 1.371 225 I CA -0.232 61.065 61.300 -0.007 0.000 1.110 225 I CB 0.075 38.117 38.000 0.068 0.000 1.085 225 I HN 0.330 nan 8.210 nan 0.000 0.398 226 R N 1.698 122.081 120.500 -0.195 0.000 2.195 226 R HA 0.168 4.507 4.340 -0.001 0.000 0.197 226 R C 2.052 178.170 176.300 -0.303 0.000 0.990 226 R CA 0.387 56.206 56.100 -0.468 0.000 1.048 226 R CB -0.534 28.855 30.300 -1.520 0.000 0.997 226 R HN 0.238 nan 8.270 nan 0.000 0.502 227 K N 0.978 121.238 120.400 -0.233 0.000 2.360 227 K HA -0.060 4.259 4.320 -0.001 0.000 0.201 227 K C 0.301 176.850 176.600 -0.084 0.000 1.046 227 K CA 1.350 57.550 56.287 -0.145 0.000 0.940 227 K CB -0.018 32.410 32.500 -0.121 0.000 0.748 227 K HN 0.321 nan 8.250 nan 0.000 0.465 228 N N 1.075 119.738 118.700 -0.063 0.000 2.204 228 N HA 0.032 4.772 4.740 -0.001 0.000 0.219 228 N C -0.857 174.651 175.510 -0.003 0.000 1.151 228 N CA -0.033 52.997 53.050 -0.034 0.000 0.867 228 N CB 0.720 39.189 38.487 -0.031 0.000 1.043 228 N HN 0.095 nan 8.380 nan 0.000 0.516 229 K N 0.819 121.231 120.400 0.020 0.000 3.311 229 K HA -0.184 4.135 4.320 -0.001 0.000 0.270 229 K C -0.269 176.388 176.600 0.095 0.000 0.927 229 K CA 0.251 56.595 56.287 0.095 0.000 0.706 229 K CB -1.789 30.752 32.500 0.067 0.000 1.418 229 K HN 0.304 nan 8.250 nan 0.000 0.459 230 C N -0.164 119.202 119.300 0.111 0.000 2.551 230 C HA 0.584 5.043 4.460 -0.001 0.000 0.377 230 C C 0.965 176.015 174.990 0.100 0.000 1.622 230 C CA -0.740 58.331 59.018 0.089 0.000 1.980 230 C CB 1.175 28.966 27.740 0.085 0.000 1.946 230 C HN 0.685 nan 8.230 nan 0.000 0.525 231 R N 0.056 120.594 120.500 0.063 0.000 3.039 231 R HA 0.471 4.811 4.340 -0.001 0.000 0.264 231 R C -0.723 175.576 176.300 -0.002 0.000 1.708 231 R CA 0.117 56.219 56.100 0.003 0.000 1.134 231 R CB 0.380 30.663 30.300 -0.029 0.000 1.386 231 R HN 1.011 nan 8.270 nan 0.000 0.477 232 G N 1.984 110.791 108.800 0.012 0.000 2.568 232 G HA2 0.620 4.579 3.960 -0.001 0.000 0.313 232 G HA3 0.620 4.579 3.960 -0.001 0.000 0.313 232 G C -1.437 173.444 174.900 -0.031 0.000 1.227 232 G CA -0.578 44.588 45.100 0.109 0.000 0.979 232 G HN 0.270 nan 8.290 nan 0.000 0.486 233 F N -0.075 120.033 119.950 0.263 0.000 2.458 233 F HA 0.478 5.005 4.527 -0.001 0.000 0.336 233 F C 0.152 176.217 175.800 0.442 0.000 1.114 233 F CA -0.621 57.550 58.000 0.286 0.000 0.987 233 F CB 2.601 41.726 39.000 0.208 0.000 1.130 233 F HN 0.134 nan 8.300 nan 0.000 0.458 234 V N 5.681 125.883 119.914 0.481 0.000 2.370 234 V HA 0.507 4.626 4.120 -0.001 0.000 0.279 234 V C -0.362 175.980 176.094 0.412 0.000 1.029 234 V CA -0.607 61.901 62.300 0.346 0.000 0.870 234 V CB 0.576 32.478 31.823 0.132 0.000 0.984 234 V HN 0.663 nan 8.190 nan 0.000 0.451 235 F N 2.096 122.148 119.950 0.170 0.000 2.950 235 F HA 0.628 5.154 4.527 -0.001 0.000 0.327 235 F C -0.549 175.306 175.800 0.092 0.000 1.197 235 F CA -1.280 56.791 58.000 0.118 0.000 0.954 235 F CB 1.631 40.691 39.000 0.100 0.000 1.442 235 F HN 0.270 nan 8.300 nan 0.000 0.509 236 N N 0.309 119.141 118.700 0.220 0.000 2.457 236 N HA 0.277 5.017 4.740 -0.001 0.000 0.250 236 N C 0.446 176.021 175.510 0.107 0.000 0.982 236 N CA 0.106 53.204 53.050 0.081 0.000 0.941 236 N CB 1.668 40.223 38.487 0.113 0.000 1.120 236 N HN 0.985 nan 8.380 nan 0.000 0.505 237 G N 2.811 111.580 108.800 -0.051 0.000 2.920 237 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.208 237 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.208 237 G C 1.071 176.004 174.900 0.054 0.000 1.159 237 G CA -0.020 45.088 45.100 0.013 0.000 0.784 237 G HN 0.531 nan 8.290 nan 0.000 0.535 238 N N 0.251 118.980 118.700 0.048 0.000 2.395 238 N HA 0.014 4.754 4.740 -0.001 0.000 0.175 238 N C 0.892 176.436 175.510 0.057 0.000 1.029 238 N CA 0.250 53.327 53.050 0.045 0.000 0.897 238 N CB 0.212 38.719 38.487 0.033 0.000 0.991 238 N HN 0.301 nan 8.380 nan 0.000 0.441 239 K N 1.868 122.313 120.400 0.075 0.000 2.349 239 K HA 0.291 4.610 4.320 -0.001 0.000 0.289 239 K C -0.381 176.262 176.600 0.071 0.000 1.064 239 K CA -0.315 56.014 56.287 0.070 0.000 0.947 239 K CB 0.547 33.093 32.500 0.077 0.000 1.007 239 K HN -0.008 nan 8.250 nan 0.000 0.478 240 A N 4.773 127.623 122.820 0.050 0.000 2.598 240 A HA -0.064 4.255 4.320 -0.001 0.000 0.239 240 A C 0.557 178.168 177.584 0.044 0.000 1.032 240 A CA 0.567 52.628 52.037 0.040 0.000 0.760 240 A CB -0.138 18.876 19.000 0.023 0.000 0.946 240 A HN 1.146 nan 8.150 nan 0.000 0.512 241 N N 0.774 119.504 118.700 0.050 0.000 2.962 241 N HA -0.197 4.542 4.740 -0.001 0.000 0.206 241 N C 0.970 176.538 175.510 0.098 0.000 0.907 241 N CA 1.569 54.661 53.050 0.069 0.000 1.029 241 N CB -1.568 36.942 38.487 0.038 0.000 1.009 241 N HN 0.897 nan 8.380 nan 0.000 0.587 242 N N 0.843 119.601 118.700 0.098 0.000 2.120 242 N HA -0.005 4.734 4.740 -0.001 0.000 0.188 242 N C 1.882 177.424 175.510 0.053 0.000 1.024 242 N CA 1.531 54.634 53.050 0.087 0.000 0.852 242 N CB -0.052 38.576 38.487 0.236 0.000 1.003 242 N HN 0.325 nan 8.380 nan 0.000 0.424 243 I N 0.010 120.694 120.570 0.190 0.000 2.179 243 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 243 I C 2.179 178.324 176.117 0.048 0.000 1.088 243 I CA 0.958 62.369 61.300 0.185 0.000 1.357 243 I CB -0.366 37.746 38.000 0.187 0.000 1.051 243 I HN 0.223 nan 8.210 nan 0.000 0.409 244 Y N 2.268 122.538 120.300 -0.050 0.000 2.053 244 Y HA -0.355 4.195 4.550 0.000 0.000 0.277 244 Y C 2.524 178.335 175.900 -0.149 0.000 1.159 244 Y CA 1.843 59.889 58.100 -0.089 0.000 1.125 244 Y CB -0.348 38.068 38.460 -0.074 0.000 0.969 244 Y HN -0.027 nan 8.280 nan 0.000 0.492 245 K N 0.045 120.346 120.400 -0.167 0.000 2.020 245 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 245 K C 2.376 178.735 176.600 -0.402 0.000 1.050 245 K CA 1.474 57.575 56.287 -0.311 0.000 0.929 245 K CB -0.666 31.721 32.500 -0.189 0.000 0.714 245 K HN 0.443 nan 8.250 nan 0.000 0.443 246 A N 1.511 124.059 122.820 -0.454 0.000 1.958 246 A HA -0.196 4.123 4.320 -0.001 0.000 0.221 246 A C 2.138 179.505 177.584 -0.362 0.000 1.178 246 A CA 1.580 53.268 52.037 -0.581 0.000 0.642 246 A CB -0.759 17.712 19.000 -0.882 0.000 0.816 246 A HN 0.217 nan 8.150 nan 0.000 0.453 247 L N -1.541 119.506 121.223 -0.294 0.000 2.217 247 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 247 L C 1.628 178.365 176.870 -0.221 0.000 1.107 247 L CA 0.337 55.031 54.840 -0.243 0.000 0.783 247 L CB -0.235 41.675 42.059 -0.249 0.000 0.919 247 L HN 0.265 nan 8.230 nan 0.000 0.442 248 L N -0.161 120.887 121.223 -0.293 0.000 2.627 248 L HA 0.182 4.522 4.340 -0.001 0.000 0.233 248 L C 1.362 178.161 176.870 -0.119 0.000 1.144 248 L CA 0.779 55.512 54.840 -0.177 0.000 0.892 248 L CB -0.570 41.209 42.059 -0.467 0.000 1.039 248 L HN 0.303 nan 8.230 nan 0.000 0.442 249 G N -0.711 107.994 108.800 -0.158 0.000 2.142 249 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.225 249 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.225 249 G C 0.285 175.043 174.900 -0.236 0.000 1.015 249 G CA 0.076 45.089 45.100 -0.145 0.000 0.716 249 G HN 0.342 nan 8.290 nan 0.000 0.508 250 E N -0.835 119.164 120.200 -0.336 0.000 2.322 250 E HA 0.675 5.025 4.350 -0.001 0.000 0.257 250 E C 0.570 176.796 176.600 -0.622 0.000 1.155 250 E CA 0.165 56.346 56.400 -0.366 0.000 0.936 250 E CB 1.550 31.057 29.700 -0.320 0.000 1.130 250 E HN 0.945 nan 8.360 nan 0.000 0.465 251 V N -0.296 119.296 119.914 -0.537 0.000 2.483 251 V HA 0.567 4.687 4.120 -0.001 0.000 0.297 251 V C -0.583 175.323 176.094 -0.313 0.000 1.027 251 V CA -0.560 61.322 62.300 -0.696 0.000 0.855 251 V CB 1.703 33.342 31.823 -0.308 0.000 0.995 251 V HN 0.630 nan 8.190 nan 0.000 0.424 252 E N 3.345 123.382 120.200 -0.271 0.000 2.676 252 E HA 0.508 4.858 4.350 -0.001 0.000 0.222 252 E C 0.714 177.362 176.600 0.080 0.000 0.968 252 E CA 0.750 57.096 56.400 -0.090 0.000 1.090 252 E CB 1.431 31.049 29.700 -0.136 0.000 1.066 252 E HN 1.033 nan 8.360 nan 0.000 0.496 253 G N -0.907 108.007 108.800 0.189 0.000 3.265 253 G HA2 0.283 4.243 3.960 -0.001 0.000 0.171 253 G HA3 0.283 4.243 3.960 -0.001 0.000 0.171 253 G C -0.671 174.393 174.900 0.273 0.000 1.110 253 G CA -0.403 44.858 45.100 0.267 0.000 0.855 253 G HN -0.055 nan 8.290 nan 0.000 0.658 254 T N 1.350 116.056 114.554 0.254 0.000 2.744 254 T HA 0.450 4.799 4.350 -0.001 0.000 0.291 254 T C -0.312 174.429 174.700 0.067 0.000 0.957 254 T CA -0.082 62.102 62.100 0.139 0.000 1.002 254 T CB 1.406 70.320 68.868 0.077 0.000 0.919 254 T HN 0.421 nan 8.240 nan 0.000 0.468 255 E N 3.521 123.671 120.200 -0.083 0.000 2.283 255 E HA 0.362 4.712 4.350 -0.001 0.000 0.278 255 E C -0.858 175.584 176.600 -0.263 0.000 1.027 255 E CA -0.485 55.653 56.400 -0.436 0.000 0.843 255 E CB 0.604 30.020 29.700 -0.473 0.000 1.062 255 E HN 0.553 nan 8.360 nan 0.000 0.401 256 I N 4.435 124.843 120.570 -0.269 0.000 2.495 256 I HA 0.171 4.340 4.170 -0.001 0.000 0.277 256 I C -0.573 175.459 176.117 -0.142 0.000 1.045 256 I CA -0.616 60.610 61.300 -0.123 0.000 1.135 256 I CB 1.267 39.276 38.000 0.016 0.000 1.241 256 I HN 0.412 nan 8.210 nan 0.000 0.469 257 D N 5.935 126.149 120.400 -0.310 0.000 2.198 257 D HA 0.585 5.224 4.640 -0.001 0.000 0.245 257 D C -0.990 174.958 176.300 -0.586 0.000 1.079 257 D CA 0.271 54.077 54.000 -0.323 0.000 0.854 257 D CB 1.522 42.146 40.800 -0.293 0.000 1.148 257 D HN 0.118 nan 8.370 nan 0.000 0.456 258 F N 0.000 119.928 119.950 -0.036 0.000 2.286 258 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 258 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 258 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 258 F HN 0.000 nan 8.300 nan 0.000 0.574