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 1wal_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKISPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAAA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLA 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 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.133 55.300 -0.279 0.000 0.988 1 M CB 0.000 32.279 32.600 -0.536 0.000 1.302 2 K N 3.771 124.232 120.400 0.101 0.000 2.334 2 K HA 0.692 5.013 4.320 0.002 0.000 0.265 2 K C -1.656 175.084 176.600 0.233 0.000 1.039 2 K CA -0.512 55.864 56.287 0.149 0.000 0.920 2 K CB 1.279 33.860 32.500 0.136 0.000 1.160 2 K HN 0.479 nan 8.250 nan 0.000 0.451 3 V N 3.221 123.276 119.914 0.235 0.000 2.417 3 V HA 0.501 4.622 4.120 0.002 0.000 0.291 3 V C -0.184 176.087 176.094 0.294 0.000 1.024 3 V CA -1.034 61.425 62.300 0.264 0.000 0.861 3 V CB 1.415 33.372 31.823 0.223 0.000 0.985 3 V HN 0.879 nan 8.190 nan 0.000 0.436 4 A N 4.838 127.820 122.820 0.270 0.000 2.289 4 A HA 0.725 5.046 4.320 0.002 0.000 0.298 4 A C -0.458 177.300 177.584 0.291 0.000 1.208 4 A CA -0.382 51.874 52.037 0.364 0.000 0.845 4 A CB 0.766 19.875 19.000 0.181 0.000 1.125 4 A HN 0.685 nan 8.150 nan 0.000 0.517 5 V N 4.113 124.227 119.914 0.334 0.000 2.347 5 V HA 0.287 4.409 4.120 0.002 0.000 0.280 5 V C -0.738 175.482 176.094 0.210 0.000 1.021 5 V CA -0.277 62.142 62.300 0.198 0.000 0.847 5 V CB 1.034 32.933 31.823 0.127 0.000 0.990 5 V HN 0.681 nan 8.190 nan 0.000 0.444 6 L N 8.725 130.025 121.223 0.128 0.000 2.371 6 L HA 0.424 4.765 4.340 0.002 0.000 0.262 6 L C -1.644 175.307 176.870 0.135 0.000 1.054 6 L CA -1.624 53.293 54.840 0.128 0.000 0.924 6 L CB 1.056 43.077 42.059 -0.064 0.000 1.295 6 L HN 0.358 nan 8.230 nan 0.000 0.441 7 P HA -0.066 nan 4.420 nan 0.000 0.215 7 P C 1.024 178.407 177.300 0.138 0.000 1.153 7 P CA 1.414 64.587 63.100 0.122 0.000 0.853 7 P CB 0.351 32.117 31.700 0.110 0.000 0.788 8 G N -0.915 107.985 108.800 0.167 0.000 2.498 8 G HA2 -0.165 3.796 3.960 0.002 0.000 0.251 8 G HA3 -0.165 3.796 3.960 0.002 0.000 0.251 8 G C -0.896 174.059 174.900 0.091 0.000 1.170 8 G CA 0.066 45.249 45.100 0.140 0.000 0.944 8 G HN 0.212 nan 8.290 nan 0.000 0.567 9 D N 0.545 120.998 120.400 0.089 0.000 2.493 9 D HA 0.577 5.218 4.640 0.002 0.000 0.239 9 D C 1.128 177.516 176.300 0.147 0.000 1.049 9 D CA 0.986 55.056 54.000 0.117 0.000 1.008 9 D CB 1.082 41.942 40.800 0.099 0.000 1.398 9 D HN 1.788 nan 8.370 nan 0.000 0.513 10 G N 0.963 109.866 108.800 0.171 0.000 2.634 10 G HA2 -0.343 3.618 3.960 0.002 0.000 0.318 10 G HA3 -0.343 3.618 3.960 0.002 0.000 0.318 10 G C 1.055 176.017 174.900 0.103 0.000 1.207 10 G CA 0.866 46.046 45.100 0.134 0.000 0.987 10 G HN 0.703 nan 8.290 nan 0.000 0.547 11 I N 0.286 120.912 120.570 0.093 0.000 3.684 11 I HA 0.431 4.603 4.170 0.002 0.000 0.304 11 I C 2.350 178.528 176.117 0.102 0.000 1.278 11 I CA 1.242 62.587 61.300 0.075 0.000 1.272 11 I CB -0.583 37.437 38.000 0.034 0.000 1.029 11 I HN 0.611 nan 8.210 nan 0.000 0.458 12 G N 2.783 111.657 108.800 0.123 0.000 2.529 12 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 12 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 12 G C -0.423 174.538 174.900 0.102 0.000 1.177 12 G CA 1.201 46.375 45.100 0.124 0.000 0.773 12 G HN 0.379 nan 8.290 nan 0.000 0.573 13 P HA -0.028 nan 4.420 nan 0.000 0.216 13 P C 1.655 178.995 177.300 0.067 0.000 1.150 13 P CA 1.392 64.540 63.100 0.079 0.000 0.837 13 P CB 0.026 31.774 31.700 0.079 0.000 0.786 14 E N -0.649 119.591 120.200 0.066 0.000 2.028 14 E HA -0.128 4.223 4.350 0.002 0.000 0.191 14 E C 1.931 178.567 176.600 0.060 0.000 0.988 14 E CA 1.632 58.065 56.400 0.056 0.000 0.799 14 E CB -0.565 29.163 29.700 0.047 0.000 0.755 14 E HN 0.137 nan 8.360 nan 0.000 0.447 15 V N -1.447 118.512 119.914 0.075 0.000 2.667 15 V HA -0.109 4.012 4.120 0.002 0.000 0.252 15 V C 2.038 178.179 176.094 0.079 0.000 1.065 15 V CA 1.735 64.088 62.300 0.089 0.000 1.083 15 V CB -0.602 31.302 31.823 0.134 0.000 0.692 15 V HN 0.107 nan 8.190 nan 0.000 0.468 16 T N 0.656 115.251 114.554 0.068 0.000 2.857 16 T HA -0.106 4.245 4.350 0.002 0.000 0.266 16 T C 1.806 176.508 174.700 0.004 0.000 1.048 16 T CA 1.923 64.047 62.100 0.040 0.000 1.139 16 T CB -0.208 68.689 68.868 0.047 0.000 0.874 16 T HN 0.660 nan 8.240 nan 0.000 0.455 17 E N 1.582 121.790 120.200 0.013 0.000 2.150 17 E HA 0.046 4.397 4.350 0.002 0.000 0.193 17 E C 2.138 178.740 176.600 0.003 0.000 0.985 17 E CA 1.143 57.541 56.400 -0.004 0.000 0.814 17 E CB -0.470 29.241 29.700 0.019 0.000 0.752 17 E HN 0.414 nan 8.360 nan 0.000 0.466 18 A N 0.718 123.556 122.820 0.031 0.000 1.933 18 A HA -0.046 4.275 4.320 0.002 0.000 0.218 18 A C 2.418 180.021 177.584 0.031 0.000 1.175 18 A CA 1.943 54.008 52.037 0.046 0.000 0.628 18 A CB -0.913 18.138 19.000 0.085 0.000 0.814 18 A HN 0.384 nan 8.150 nan 0.000 0.444 19 A N -0.453 122.381 122.820 0.022 0.000 1.930 19 A HA 0.054 4.376 4.320 0.002 0.000 0.217 19 A C 2.133 179.687 177.584 -0.049 0.000 1.175 19 A CA 1.289 53.327 52.037 0.001 0.000 0.627 19 A CB -0.488 18.518 19.000 0.010 0.000 0.815 19 A HN 0.459 nan 8.150 nan 0.000 0.443 20 L N -0.945 120.225 121.223 -0.089 0.000 2.093 20 L HA -0.165 4.176 4.340 0.002 0.000 0.208 20 L C 2.525 179.338 176.870 -0.096 0.000 1.085 20 L CA 1.458 56.196 54.840 -0.169 0.000 0.755 20 L CB -0.383 41.512 42.059 -0.274 0.000 0.904 20 L HN 0.352 nan 8.230 nan 0.000 0.435 21 K N -0.468 119.904 120.400 -0.047 0.000 2.103 21 K HA -0.159 4.162 4.320 0.002 0.000 0.207 21 K C 1.980 178.566 176.600 -0.023 0.000 1.048 21 K CA 1.180 57.454 56.287 -0.020 0.000 0.930 21 K CB -0.113 32.384 32.500 -0.004 0.000 0.716 21 K HN 0.091 nan 8.250 nan 0.000 0.444 22 V N 1.181 121.079 119.914 -0.027 0.000 2.453 22 V HA -0.170 3.952 4.120 0.002 0.000 0.247 22 V C 2.050 178.123 176.094 -0.035 0.000 1.048 22 V CA 1.343 63.627 62.300 -0.027 0.000 1.049 22 V CB -0.247 31.564 31.823 -0.019 0.000 0.672 22 V HN 0.282 nan 8.190 nan 0.000 0.457 23 L N -0.662 120.531 121.223 -0.049 0.000 2.093 23 L HA -0.110 4.231 4.340 0.002 0.000 0.208 23 L C 2.782 179.628 176.870 -0.039 0.000 1.085 23 L CA 1.408 56.214 54.840 -0.057 0.000 0.755 23 L CB -0.465 41.542 42.059 -0.086 0.000 0.904 23 L HN 0.234 nan 8.230 nan 0.000 0.435 24 R N -0.245 120.239 120.500 -0.026 0.000 2.092 24 R HA -0.122 4.220 4.340 0.002 0.000 0.231 24 R C 2.380 178.677 176.300 -0.005 0.000 1.119 24 R CA 1.262 57.365 56.100 0.005 0.000 0.970 24 R CB -0.390 29.925 30.300 0.025 0.000 0.864 24 R HN 0.333 nan 8.270 nan 0.000 0.440 25 A N 1.186 123.997 122.820 -0.014 0.000 1.898 25 A HA -0.103 4.218 4.320 0.002 0.000 0.216 25 A C 2.154 179.726 177.584 -0.020 0.000 1.181 25 A CA 1.061 53.088 52.037 -0.017 0.000 0.620 25 A CB -0.418 18.569 19.000 -0.021 0.000 0.819 25 A HN 0.164 nan 8.150 nan 0.000 0.442 26 L N -0.705 120.503 121.223 -0.025 0.000 2.109 26 L HA -0.151 4.191 4.340 0.002 0.000 0.207 26 L C 2.373 179.224 176.870 -0.031 0.000 1.086 26 L CA 1.562 56.385 54.840 -0.029 0.000 0.760 26 L CB -0.562 41.475 42.059 -0.036 0.000 0.910 26 L HN 0.450 nan 8.230 nan 0.000 0.437 27 D N 0.291 120.673 120.400 -0.031 0.000 2.123 27 D HA -0.261 4.380 4.640 0.002 0.000 0.196 27 D C 2.060 178.348 176.300 -0.021 0.000 0.992 27 D CA 1.430 55.412 54.000 -0.030 0.000 0.833 27 D CB 0.213 41.003 40.800 -0.016 0.000 0.954 27 D HN 0.259 nan 8.370 nan 0.000 0.455 28 E N -0.844 119.347 120.200 -0.015 0.000 2.046 28 E HA -0.059 4.292 4.350 0.002 0.000 0.190 28 E C 1.995 178.586 176.600 -0.015 0.000 0.982 28 E CA 0.995 57.388 56.400 -0.012 0.000 0.800 28 E CB -0.177 29.518 29.700 -0.009 0.000 0.756 28 E HN 0.330 nan 8.360 nan 0.000 0.449 29 A N 0.147 122.957 122.820 -0.017 0.000 1.968 29 A HA -0.111 4.210 4.320 0.002 0.000 0.217 29 A C 1.793 179.367 177.584 -0.017 0.000 1.169 29 A CA 1.508 53.535 52.037 -0.016 0.000 0.638 29 A CB -0.093 18.897 19.000 -0.017 0.000 0.812 29 A HN 0.154 nan 8.150 nan 0.000 0.446 30 E N -2.008 118.180 120.200 -0.020 0.000 2.539 30 E HA 0.329 4.680 4.350 0.002 0.000 0.215 30 E C 0.672 177.258 176.600 -0.023 0.000 0.965 30 E CA 0.582 56.970 56.400 -0.021 0.000 1.019 30 E CB 0.596 30.282 29.700 -0.025 0.000 1.059 30 E HN 0.619 nan 8.360 nan 0.000 0.496 31 G N 1.758 110.543 108.800 -0.024 0.000 2.367 31 G HA2 -0.267 3.695 3.960 0.002 0.000 0.295 31 G HA3 -0.267 3.695 3.960 0.002 0.000 0.295 31 G C 0.520 175.398 174.900 -0.036 0.000 1.019 31 G CA 0.516 45.600 45.100 -0.026 0.000 1.224 31 G HN 0.310 nan 8.290 nan 0.000 0.510 32 L N 0.251 121.443 121.223 -0.051 0.000 2.492 32 L HA 0.285 4.626 4.340 0.002 0.000 0.223 32 L C 2.210 179.025 176.870 -0.091 0.000 1.132 32 L CA 0.538 55.329 54.840 -0.082 0.000 0.850 32 L CB -0.146 41.845 42.059 -0.114 0.000 0.966 32 L HN 1.176 nan 8.230 nan 0.000 0.454 33 G N 1.789 110.552 108.800 -0.061 0.000 2.295 33 G HA2 -0.297 3.664 3.960 0.002 0.000 0.287 33 G HA3 -0.297 3.664 3.960 0.002 0.000 0.287 33 G C -0.066 174.796 174.900 -0.063 0.000 1.055 33 G CA 0.067 45.135 45.100 -0.053 0.000 0.922 33 G HN 0.219 nan 8.290 nan 0.000 0.503 34 L N 0.491 121.681 121.223 -0.054 0.000 2.513 34 L HA 0.593 4.934 4.340 0.002 0.000 0.272 34 L C 0.494 177.377 176.870 0.021 0.000 1.187 34 L CA 0.690 55.515 54.840 -0.025 0.000 0.895 34 L CB 0.583 42.653 42.059 0.017 0.000 1.147 34 L HN 1.047 nan 8.230 nan 0.000 0.483 35 A N 5.813 128.653 122.820 0.034 0.000 2.353 35 A HA 0.674 4.996 4.320 0.002 0.000 0.299 35 A C -1.514 176.118 177.584 0.081 0.000 1.089 35 A CA -0.461 51.578 52.037 0.003 0.000 0.736 35 A CB 0.741 19.732 19.000 -0.014 0.000 1.195 35 A HN 0.833 nan 8.150 nan 0.000 0.447 36 Y N -0.395 119.912 120.300 0.012 0.000 2.581 36 Y HA 0.858 5.409 4.550 0.002 0.000 0.345 36 Y C -0.675 175.231 175.900 0.010 0.000 1.036 36 Y CA -1.063 57.060 58.100 0.037 0.000 1.042 36 Y CB 1.345 39.827 38.460 0.036 0.000 1.289 36 Y HN 0.642 nan 8.280 nan 0.000 0.471 37 E N 1.475 121.746 120.200 0.118 0.000 2.314 37 E HA 0.548 4.899 4.350 0.002 0.000 0.272 37 E C -1.833 174.705 176.600 -0.104 0.000 0.884 37 E CA -1.277 55.056 56.400 -0.112 0.000 0.753 37 E CB 2.924 32.473 29.700 -0.252 0.000 1.213 37 E HN 0.834 nan 8.360 nan 0.000 0.432 38 V N 3.161 122.953 119.914 -0.203 0.000 2.427 38 V HA 0.611 4.732 4.120 0.002 0.000 0.286 38 V C -1.336 174.536 176.094 -0.371 0.000 1.034 38 V CA -0.185 62.040 62.300 -0.125 0.000 0.893 38 V CB 0.349 32.204 31.823 0.053 0.000 0.982 38 V HN 0.520 nan 8.190 nan 0.000 0.452 39 F N 6.151 126.153 119.950 0.086 0.000 2.538 39 F HA 0.737 5.265 4.527 0.002 0.000 0.325 39 F C -2.050 173.810 175.800 0.100 0.000 1.066 39 F CA -2.439 55.600 58.000 0.065 0.000 0.946 39 F CB 2.104 41.131 39.000 0.044 0.000 1.199 39 F HN 0.417 nan 8.300 nan 0.000 0.473 40 P HA 0.250 nan 4.420 nan 0.000 0.275 40 P C -1.147 176.346 177.300 0.321 0.000 1.227 40 P CA 0.098 63.340 63.100 0.237 0.000 0.781 40 P CB 1.088 32.904 31.700 0.194 0.000 0.906 41 F N 1.185 121.186 119.950 0.085 0.000 2.688 41 F HA 0.490 5.018 4.527 0.002 0.000 0.308 41 F C 0.352 176.129 175.800 -0.037 0.000 1.117 41 F CA 0.967 58.998 58.000 0.053 0.000 0.976 41 F CB 1.596 40.634 39.000 0.063 0.000 1.291 41 F HN 0.790 nan 8.300 nan 0.000 0.439 42 G N 2.552 110.845 108.800 -0.845 0.000 2.525 42 G HA2 -0.082 3.879 3.960 0.002 0.000 0.248 42 G HA3 -0.082 3.879 3.960 0.002 0.000 0.248 42 G C 0.932 175.438 174.900 -0.658 0.000 1.238 42 G CA 0.077 44.744 45.100 -0.722 0.000 0.926 42 G HN 1.799 nan 8.290 nan 0.000 0.574 43 G N -0.225 107.990 108.800 -0.975 0.000 2.442 43 G HA2 0.212 4.173 3.960 0.002 0.000 0.219 43 G HA3 0.212 4.173 3.960 0.002 0.000 0.219 43 G C 2.126 176.511 174.900 -0.859 0.000 1.141 43 G CA 3.045 47.008 45.100 -1.895 0.000 0.763 43 G HN 1.952 nan 8.290 nan 0.000 0.554 44 A N 0.944 123.544 122.820 -0.366 0.000 1.930 44 A HA 0.359 4.680 4.320 0.002 0.000 0.217 44 A C 2.751 180.370 177.584 0.059 0.000 1.175 44 A CA 2.013 54.039 52.037 -0.018 0.000 0.627 44 A CB -0.561 18.473 19.000 0.058 0.000 0.815 44 A HN 0.719 nan 8.150 nan 0.000 0.443 45 A N -0.226 122.614 122.820 0.034 0.000 1.968 45 A HA 0.046 4.368 4.320 0.002 0.000 0.217 45 A C 2.053 179.744 177.584 0.178 0.000 1.169 45 A CA 1.209 53.386 52.037 0.233 0.000 0.638 45 A CB -0.497 18.579 19.000 0.128 0.000 0.812 45 A HN 0.477 nan 8.150 nan 0.000 0.446 46 I N -0.062 120.487 120.570 -0.036 0.000 2.179 46 I HA -0.229 3.942 4.170 0.002 0.000 0.242 46 I C 1.757 177.919 176.117 0.076 0.000 1.088 46 I CA 1.494 62.787 61.300 -0.011 0.000 1.357 46 I CB -0.367 37.549 38.000 -0.140 0.000 1.051 46 I HN 0.203 nan 8.210 nan 0.000 0.409 47 D N 0.794 121.259 120.400 0.109 0.000 2.178 47 D HA -0.107 4.535 4.640 0.002 0.000 0.202 47 D C 2.107 178.420 176.300 0.022 0.000 0.974 47 D CA 1.461 55.544 54.000 0.139 0.000 0.841 47 D CB -0.030 40.901 40.800 0.220 0.000 0.953 47 D HN 0.368 nan 8.370 nan 0.000 0.478 48 A N -1.051 121.753 122.820 -0.026 0.000 1.956 48 A HA 0.099 4.420 4.320 0.002 0.000 0.212 48 A C 1.494 178.719 177.584 -0.599 0.000 1.188 48 A CA 0.508 52.369 52.037 -0.293 0.000 0.675 48 A CB -0.161 18.670 19.000 -0.282 0.000 0.845 48 A HN 0.160 nan 8.150 nan 0.000 0.455 49 F N -2.088 117.880 119.950 0.031 0.000 2.740 49 F HA 0.398 4.926 4.527 0.002 0.000 0.304 49 F C 1.826 177.639 175.800 0.022 0.000 1.098 49 F CA 0.594 58.610 58.000 0.027 0.000 1.258 49 F CB 0.798 39.814 39.000 0.028 0.000 1.061 49 F HN 0.357 nan 8.300 nan 0.000 0.598 50 G N 0.788 109.667 108.800 0.133 0.000 2.179 50 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 50 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 50 G C -0.011 174.943 174.900 0.090 0.000 0.990 50 G CA 0.122 45.278 45.100 0.093 0.000 0.646 50 G HN 0.446 nan 8.290 nan 0.000 0.517 51 E N -0.837 119.431 120.200 0.112 0.000 2.413 51 E HA 0.636 4.987 4.350 0.002 0.000 0.277 51 E C -2.524 174.090 176.600 0.023 0.000 0.958 51 E CA -1.638 54.798 56.400 0.060 0.000 0.779 51 E CB 2.271 32.014 29.700 0.072 0.000 1.278 51 E HN 0.001 nan 8.360 nan 0.000 0.456 52 P HA 0.017 nan 4.420 nan 0.000 0.227 52 P C -0.086 177.156 177.300 -0.098 0.000 1.161 52 P CA 0.626 63.604 63.100 -0.204 0.000 0.788 52 P CB 0.197 31.701 31.700 -0.327 0.000 0.822 53 F N 2.792 122.687 119.950 -0.091 0.000 2.622 53 F HA 0.475 5.003 4.527 0.002 0.000 0.338 53 F C -2.633 173.170 175.800 0.004 0.000 1.334 53 F CA -3.859 54.182 58.000 0.069 0.000 1.179 53 F CB 0.542 39.625 39.000 0.138 0.000 1.471 53 F HN -0.189 nan 8.300 nan 0.000 0.576 54 P HA 0.087 nan 4.420 nan 0.000 0.274 54 P C 0.532 177.640 177.300 -0.320 0.000 1.256 54 P CA 0.113 63.097 63.100 -0.193 0.000 0.795 54 P CB 1.287 32.764 31.700 -0.373 0.000 1.038 55 E N 1.627 121.677 120.200 -0.251 0.000 2.118 55 E HA -0.143 4.209 4.350 0.002 0.000 0.195 55 E C -0.777 175.674 176.600 -0.249 0.000 0.992 55 E CA 2.111 58.360 56.400 -0.252 0.000 0.804 55 E CB -1.854 27.760 29.700 -0.143 0.000 0.741 55 E HN 0.379 nan 8.360 nan 0.000 0.458 56 P HA -0.137 nan 4.420 nan 0.000 0.216 56 P C 1.118 178.325 177.300 -0.155 0.000 1.150 56 P CA 1.592 64.630 63.100 -0.103 0.000 0.837 56 P CB -0.131 31.539 31.700 -0.050 0.000 0.786 57 T N 0.395 114.814 114.554 -0.225 0.000 2.777 57 T HA -0.072 4.280 4.350 0.002 0.000 0.266 57 T C 1.960 176.347 174.700 -0.523 0.000 1.040 57 T CA 1.191 63.098 62.100 -0.321 0.000 1.141 57 T CB -0.397 68.470 68.868 -0.002 0.000 0.868 57 T HN 0.264 nan 8.240 nan 0.000 0.444 58 R N 1.224 121.294 120.500 -0.716 0.000 2.066 58 R HA 0.052 4.393 4.340 0.002 0.000 0.232 58 R C 2.537 178.600 176.300 -0.395 0.000 1.131 58 R CA 0.830 56.461 56.100 -0.782 0.000 0.955 58 R CB -0.238 29.545 30.300 -0.861 0.000 0.851 58 R HN 0.161 nan 8.270 nan 0.000 0.432 59 K N 0.705 120.904 120.400 -0.334 0.000 2.044 59 K HA -0.131 4.190 4.320 0.002 0.000 0.210 59 K C 2.226 178.665 176.600 -0.268 0.000 1.049 59 K CA 1.871 58.024 56.287 -0.223 0.000 0.927 59 K CB -0.544 31.866 32.500 -0.150 0.000 0.713 59 K HN 0.375 nan 8.250 nan 0.000 0.443 60 G N 0.678 109.176 108.800 -0.504 0.000 2.422 60 G HA2 -0.203 3.759 3.960 0.002 0.000 0.218 60 G HA3 -0.203 3.759 3.960 0.002 0.000 0.218 60 G C 1.482 176.053 174.900 -0.547 0.000 1.146 60 G CA 1.040 45.655 45.100 -0.809 0.000 0.769 60 G HN 0.326 nan 8.290 nan 0.000 0.547 61 V N -0.676 118.980 119.914 -0.430 0.000 2.719 61 V HA 0.098 4.219 4.120 0.002 0.000 0.252 61 V C 2.281 178.314 176.094 -0.101 0.000 1.065 61 V CA 2.321 64.506 62.300 -0.193 0.000 1.086 61 V CB -0.010 31.756 31.823 -0.095 0.000 0.700 61 V HN 0.274 nan 8.190 nan 0.000 0.467 62 E N 1.277 121.409 120.200 -0.113 0.000 2.077 62 E HA -0.180 4.172 4.350 0.002 0.000 0.193 62 E C 2.166 178.742 176.600 -0.040 0.000 0.989 62 E CA 2.120 58.480 56.400 -0.066 0.000 0.800 62 E CB -0.207 29.446 29.700 -0.077 0.000 0.746 62 E HN 0.845 nan 8.360 nan 0.000 0.452 63 E N -0.351 119.823 120.200 -0.045 0.000 2.385 63 E HA 0.168 4.520 4.350 0.002 0.000 0.194 63 E C 0.464 177.085 176.600 0.034 0.000 1.013 63 E CA 0.214 56.613 56.400 -0.001 0.000 0.866 63 E CB 0.358 30.064 29.700 0.009 0.000 0.832 63 E HN 0.179 nan 8.360 nan 0.000 0.500 64 A N 1.423 124.263 122.820 0.033 0.000 2.280 64 A HA 0.092 4.413 4.320 0.002 0.000 0.268 64 A C 0.690 178.333 177.584 0.098 0.000 1.111 64 A CA -0.203 51.888 52.037 0.091 0.000 0.814 64 A CB 0.427 19.489 19.000 0.103 0.000 1.093 64 A HN 0.056 nan 8.150 nan 0.000 0.498 65 E N -0.873 119.428 120.200 0.169 0.000 2.460 65 E HA 0.406 4.757 4.350 0.002 0.000 0.200 65 E C 0.082 176.739 176.600 0.095 0.000 1.011 65 E CA 0.614 57.106 56.400 0.153 0.000 0.912 65 E CB 0.566 30.456 29.700 0.316 0.000 0.953 65 E HN 0.736 nan 8.360 nan 0.000 0.494 66 A N 0.457 123.393 122.820 0.193 0.000 2.605 66 A HA 0.531 4.852 4.320 0.002 0.000 0.294 66 A C -1.426 176.285 177.584 0.211 0.000 1.062 66 A CA -0.583 51.590 52.037 0.227 0.000 0.682 66 A CB 1.654 20.844 19.000 0.317 0.000 1.278 66 A HN -0.032 nan 8.150 nan 0.000 0.410 67 V N 1.694 121.721 119.914 0.189 0.000 2.409 67 V HA 0.505 4.626 4.120 0.002 0.000 0.291 67 V C -0.805 175.394 176.094 0.176 0.000 1.020 67 V CA -0.426 61.939 62.300 0.109 0.000 0.848 67 V CB 1.326 33.123 31.823 -0.043 0.000 0.990 67 V HN 0.805 nan 8.190 nan 0.000 0.430 68 L N 6.667 127.978 121.223 0.148 0.000 2.265 68 L HA 0.658 4.999 4.340 0.002 0.000 0.289 68 L C -0.823 176.085 176.870 0.064 0.000 1.033 68 L CA -0.108 54.810 54.840 0.129 0.000 0.814 68 L CB 1.232 43.343 42.059 0.087 0.000 1.203 68 L HN 0.615 nan 8.230 nan 0.000 0.423 69 L N 5.410 126.659 121.223 0.043 0.000 2.341 69 L HA 0.856 5.197 4.340 0.002 0.000 0.278 69 L C 0.400 177.291 176.870 0.035 0.000 1.005 69 L CA 0.090 54.932 54.840 0.003 0.000 0.818 69 L CB 1.495 43.512 42.059 -0.070 0.000 1.259 69 L HN 0.629 nan 8.230 nan 0.000 0.418 70 G N 2.432 111.271 108.800 0.065 0.000 2.624 70 G HA2 0.413 4.374 3.960 0.002 0.000 0.217 70 G HA3 0.413 4.374 3.960 0.002 0.000 0.217 70 G C -0.515 174.431 174.900 0.077 0.000 1.506 70 G CA 0.109 45.256 45.100 0.078 0.000 1.072 70 G HN 0.848 nan 8.290 nan 0.000 0.568 71 S N -1.845 113.919 115.700 0.107 0.000 2.617 71 S HA 0.661 5.132 4.470 0.002 0.000 0.283 71 S C -0.706 173.956 174.600 0.104 0.000 1.189 71 S CA -0.681 57.582 58.200 0.106 0.000 1.036 71 S CB 1.949 65.248 63.200 0.165 0.000 1.014 71 S HN 0.480 nan 8.310 nan 0.000 0.522 72 V N 1.418 121.380 119.914 0.079 0.000 2.735 72 V HA 0.865 4.986 4.120 0.002 0.000 0.310 72 V C 0.587 176.695 176.094 0.022 0.000 1.061 72 V CA 0.666 62.977 62.300 0.018 0.000 0.913 72 V CB 1.081 32.896 31.823 -0.014 0.000 1.005 72 V HN 1.634 nan 8.190 nan 0.000 0.428 73 G N 2.800 111.599 108.800 -0.001 0.000 2.592 73 G HA2 0.514 4.476 3.960 0.002 0.000 0.684 73 G HA3 0.514 4.476 3.960 0.002 0.000 0.684 73 G C -0.128 174.987 174.900 0.358 0.000 1.291 73 G CA -0.202 44.984 45.100 0.143 0.000 0.891 73 G HN 2.243 nan 8.290 nan 0.000 0.544 74 G N -1.516 107.531 108.800 0.411 0.000 2.358 74 G HA2 0.687 4.649 3.960 0.002 0.000 0.303 74 G HA3 0.687 4.649 3.960 0.002 0.000 0.303 74 G C -1.620 173.357 174.900 0.128 0.000 1.537 74 G CA 0.616 45.880 45.100 0.275 0.000 0.928 74 G HN 0.889 nan 8.290 nan 0.000 0.656 75 P HA -0.158 nan 4.420 nan 0.000 0.218 75 P C 1.638 178.816 177.300 -0.203 0.000 1.146 75 P CA 0.887 63.943 63.100 -0.072 0.000 0.820 75 P CB 0.219 31.875 31.700 -0.074 0.000 0.778 76 K N -1.221 118.906 120.400 -0.455 0.000 2.160 76 K HA -0.148 4.174 4.320 0.002 0.000 0.206 76 K C 1.138 177.215 176.600 -0.871 0.000 1.047 76 K CA 1.165 56.925 56.287 -0.877 0.000 0.930 76 K CB -0.180 31.318 32.500 -1.671 0.000 0.720 76 K HN 0.357 nan 8.250 nan 0.000 0.450 77 W N 0.029 121.325 121.300 -0.006 0.000 2.684 77 W HA 0.124 4.784 4.660 0.002 0.000 0.381 77 W C 0.450 176.962 176.519 -0.012 0.000 0.975 77 W CA -0.586 56.754 57.345 -0.009 0.000 1.789 77 W CB 0.150 29.601 29.460 -0.015 0.000 1.161 77 W HN -0.030 nan 8.180 nan 0.000 0.564 78 D N 0.467 120.926 120.400 0.100 0.000 2.264 78 D HA -0.060 4.582 4.640 0.002 0.000 0.208 78 D C 2.211 178.538 176.300 0.046 0.000 0.966 78 D CA 1.065 55.107 54.000 0.069 0.000 0.864 78 D CB -0.207 40.609 40.800 0.027 0.000 0.933 78 D HN 0.110 nan 8.370 nan 0.000 0.499 79 G N -0.180 108.639 108.800 0.032 0.000 3.383 79 G HA2 0.240 4.202 3.960 0.002 0.000 0.251 79 G HA3 0.240 4.202 3.960 0.002 0.000 0.251 79 G C 0.369 175.293 174.900 0.040 0.000 1.203 79 G CA -0.227 44.885 45.100 0.021 0.000 0.852 79 G HN 0.133 nan 8.290 nan 0.000 0.531 80 L N 1.276 122.539 121.223 0.067 0.000 2.344 80 L HA 0.397 4.738 4.340 0.002 0.000 0.272 80 L C -1.696 175.201 176.870 0.046 0.000 1.035 80 L CA -2.084 52.799 54.840 0.071 0.000 0.807 80 L CB 1.721 43.846 42.059 0.111 0.000 1.237 80 L HN -0.013 nan 8.230 nan 0.000 0.442 81 P HA 0.071 nan 4.420 nan 0.000 0.267 81 P C -0.082 177.233 177.300 0.025 0.000 1.205 81 P CA -0.213 62.903 63.100 0.026 0.000 0.765 81 P CB 0.768 32.483 31.700 0.024 0.000 0.828 82 R N 2.369 122.879 120.500 0.017 0.000 2.339 82 R HA -0.058 4.283 4.340 0.002 0.000 0.199 82 R C 2.025 178.330 176.300 0.009 0.000 1.018 82 R CA 0.517 56.624 56.100 0.012 0.000 1.036 82 R CB 0.039 30.343 30.300 0.006 0.000 0.899 82 R HN 0.602 nan 8.270 nan 0.000 0.473 83 K N 0.954 121.363 120.400 0.014 0.000 2.209 83 K HA -0.120 4.201 4.320 0.002 0.000 0.204 83 K C 1.466 178.075 176.600 0.015 0.000 1.048 83 K CA 1.390 57.687 56.287 0.017 0.000 0.940 83 K CB -0.093 32.419 32.500 0.020 0.000 0.729 83 K HN 0.336 nan 8.250 nan 0.000 0.451 84 I N -0.536 120.042 120.570 0.013 0.000 3.658 84 I HA 0.212 4.384 4.170 0.002 0.000 0.328 84 I C -0.136 175.972 176.117 -0.014 0.000 1.567 84 I CA -0.978 60.324 61.300 0.004 0.000 1.078 84 I CB 0.747 38.759 38.000 0.021 0.000 1.267 84 I HN 0.027 nan 8.210 nan 0.000 0.495 85 S N 0.974 116.666 115.700 -0.013 0.000 2.585 85 S HA 0.414 4.885 4.470 0.002 0.000 0.273 85 S C -1.542 172.999 174.600 -0.098 0.000 1.339 85 S CA -0.700 57.488 58.200 -0.019 0.000 1.028 85 S CB 0.965 64.168 63.200 0.004 0.000 0.906 85 S HN 0.029 nan 8.310 nan 0.000 0.528 86 P HA -0.098 nan 4.420 nan 0.000 0.217 86 P C 1.021 178.207 177.300 -0.190 0.000 1.148 86 P CA 1.239 64.184 63.100 -0.258 0.000 0.828 86 P CB 0.039 31.593 31.700 -0.242 0.000 0.783 87 E N -1.185 118.960 120.200 -0.092 0.000 2.047 87 E HA -0.112 4.239 4.350 0.002 0.000 0.191 87 E C 2.041 178.606 176.600 -0.059 0.000 0.987 87 E CA 1.554 57.921 56.400 -0.055 0.000 0.799 87 E CB -1.587 28.098 29.700 -0.024 0.000 0.752 87 E HN 0.188 nan 8.360 nan 0.000 0.449 88 T N -0.148 114.372 114.554 -0.056 0.000 2.833 88 T HA -0.104 4.247 4.350 0.002 0.000 0.269 88 T C 1.866 176.530 174.700 -0.059 0.000 1.054 88 T CA 1.230 63.306 62.100 -0.039 0.000 1.135 88 T CB -0.606 68.250 68.868 -0.020 0.000 0.869 88 T HN 0.390 nan 8.240 nan 0.000 0.466 89 G N 1.224 109.947 108.800 -0.128 0.000 2.422 89 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 89 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 89 G C 1.491 176.319 174.900 -0.120 0.000 1.146 89 G CA 0.397 45.385 45.100 -0.187 0.000 0.769 89 G HN 0.428 nan 8.290 nan 0.000 0.547 90 L N -0.122 121.065 121.223 -0.060 0.000 2.042 90 L HA -0.046 4.295 4.340 0.002 0.000 0.210 90 L C 2.911 179.757 176.870 -0.040 0.000 1.076 90 L CA 0.748 55.615 54.840 0.045 0.000 0.749 90 L CB -0.249 41.824 42.059 0.022 0.000 0.893 90 L HN 0.219 nan 8.230 nan 0.000 0.432 91 L N -1.467 119.732 121.223 -0.040 0.000 2.027 91 L HA -0.187 4.154 4.340 0.002 0.000 0.206 91 L C 2.661 179.506 176.870 -0.041 0.000 1.074 91 L CA 1.271 56.095 54.840 -0.027 0.000 0.745 91 L CB -0.683 41.377 42.059 0.001 0.000 0.898 91 L HN 0.191 nan 8.230 nan 0.000 0.433 92 S N 0.444 116.120 115.700 -0.039 0.000 2.383 92 S HA -0.202 4.269 4.470 0.002 0.000 0.229 92 S C 1.864 176.416 174.600 -0.080 0.000 1.030 92 S CA 1.455 59.658 58.200 0.005 0.000 1.002 92 S CB -0.484 62.790 63.200 0.124 0.000 0.829 92 S HN 0.271 nan 8.310 nan 0.000 0.467 93 L N 2.945 123.953 121.223 -0.358 0.000 1.994 93 L HA -0.142 4.199 4.340 0.002 0.000 0.208 93 L C 2.265 179.014 176.870 -0.202 0.000 1.071 93 L CA 2.008 56.548 54.840 -0.500 0.000 0.745 93 L CB -0.619 41.027 42.059 -0.689 0.000 0.892 93 L HN 0.342 nan 8.230 nan 0.000 0.431 94 R N -0.496 119.911 120.500 -0.155 0.000 2.148 94 R HA -0.099 4.242 4.340 0.002 0.000 0.223 94 R C 2.249 178.507 176.300 -0.070 0.000 1.088 94 R CA 1.539 57.569 56.100 -0.117 0.000 0.985 94 R CB -0.831 29.407 30.300 -0.103 0.000 0.880 94 R HN 0.363 nan 8.270 nan 0.000 0.451 95 K N 1.171 121.545 120.400 -0.044 0.000 2.103 95 K HA -0.091 4.230 4.320 0.002 0.000 0.204 95 K C 1.870 178.473 176.600 0.007 0.000 1.052 95 K CA 1.563 57.840 56.287 -0.016 0.000 0.945 95 K CB -0.055 32.444 32.500 -0.002 0.000 0.722 95 K HN 0.394 nan 8.250 nan 0.000 0.443 96 S N 0.126 115.846 115.700 0.033 0.000 2.447 96 S HA -0.074 4.398 4.470 0.002 0.000 0.233 96 S C 1.454 176.073 174.600 0.031 0.000 1.006 96 S CA 0.634 58.875 58.200 0.069 0.000 0.957 96 S CB 0.083 63.395 63.200 0.187 0.000 0.773 96 S HN 0.295 nan 8.310 nan 0.000 0.507 97 Q N 0.788 120.585 119.800 -0.004 0.000 2.247 97 Q HA 0.215 4.557 4.340 0.002 0.000 0.211 97 Q C -0.524 175.455 176.000 -0.034 0.000 0.861 97 Q CA 0.142 55.927 55.803 -0.029 0.000 0.949 97 Q CB -0.105 28.593 28.738 -0.067 0.000 1.115 97 Q HN 0.545 nan 8.270 nan 0.000 0.507 98 D N 1.017 121.408 120.400 -0.014 0.000 2.697 98 D HA -0.180 4.461 4.640 0.002 0.000 0.238 98 D C -0.680 175.620 176.300 -0.001 0.000 1.152 98 D CA 0.509 54.524 54.000 0.026 0.000 0.666 98 D CB -1.314 39.530 40.800 0.073 0.000 1.037 98 D HN 0.285 nan 8.370 nan 0.000 0.423 99 L N 0.679 121.844 121.223 -0.096 0.000 2.260 99 L HA 0.267 4.608 4.340 0.002 0.000 0.289 99 L C 1.510 178.280 176.870 -0.168 0.000 1.057 99 L CA -0.656 54.034 54.840 -0.250 0.000 0.811 99 L CB 0.153 42.068 42.059 -0.241 0.000 1.184 99 L HN 0.054 nan 8.230 nan 0.000 0.429 100 F N 0.658 120.578 119.950 -0.050 0.000 2.682 100 F HA 0.649 5.178 4.527 0.003 0.000 0.308 100 F C 0.579 176.374 175.800 -0.008 0.000 1.093 100 F CA -0.898 57.086 58.000 -0.026 0.000 1.244 100 F CB -0.002 38.988 39.000 -0.016 0.000 1.052 100 F HN 0.265 nan 8.300 nan 0.000 0.573 101 A N 1.502 124.226 122.820 -0.161 0.000 2.343 101 A HA 0.446 4.767 4.320 0.002 0.000 0.316 101 A C -1.059 176.453 177.584 -0.120 0.000 1.104 101 A CA -0.688 51.319 52.037 -0.049 0.000 0.768 101 A CB 0.618 19.570 19.000 -0.080 0.000 1.213 101 A HN 0.367 nan 8.150 nan 0.000 0.456 102 N N 2.644 121.313 118.700 -0.052 0.000 2.425 102 N HA 0.443 5.184 4.740 0.002 0.000 0.268 102 N C -1.640 173.823 175.510 -0.079 0.000 0.991 102 N CA -0.458 52.548 53.050 -0.074 0.000 0.931 102 N CB 0.672 39.147 38.487 -0.021 0.000 1.130 102 N HN 0.439 nan 8.380 nan 0.000 0.493 103 L N 4.341 125.492 121.223 -0.120 0.000 2.265 103 L HA 0.422 4.763 4.340 0.002 0.000 0.289 103 L C 0.138 176.974 176.870 -0.057 0.000 1.033 103 L CA -0.236 54.538 54.840 -0.111 0.000 0.814 103 L CB 0.968 42.904 42.059 -0.205 0.000 1.203 103 L HN 0.364 nan 8.230 nan 0.000 0.423 104 R N 4.569 125.048 120.500 -0.035 0.000 2.412 104 R HA 0.444 4.785 4.340 0.002 0.000 0.304 104 R C -2.676 173.618 176.300 -0.010 0.000 1.066 104 R CA -1.624 54.467 56.100 -0.014 0.000 0.923 104 R CB 1.865 32.156 30.300 -0.016 0.000 1.156 104 R HN 0.262 nan 8.270 nan 0.000 0.513 105 P HA 0.373 nan 4.420 nan 0.000 0.288 105 P C -1.110 176.182 177.300 -0.013 0.000 1.267 105 P CA -0.596 62.507 63.100 0.004 0.000 0.815 105 P CB 1.738 33.460 31.700 0.036 0.000 0.989 106 A N 2.889 125.687 122.820 -0.037 0.000 2.343 106 A HA 0.701 5.022 4.320 0.002 0.000 0.316 106 A C -0.557 176.969 177.584 -0.098 0.000 1.104 106 A CA -0.636 51.368 52.037 -0.054 0.000 0.768 106 A CB 1.011 19.985 19.000 -0.043 0.000 1.213 106 A HN 0.530 nan 8.150 nan 0.000 0.456 107 K N 2.376 122.675 120.400 -0.169 0.000 2.581 107 K HA 0.499 4.820 4.320 0.002 0.000 0.249 107 K C -1.785 174.589 176.600 -0.377 0.000 0.966 107 K CA -0.475 55.627 56.287 -0.308 0.000 0.811 107 K CB 1.916 34.126 32.500 -0.484 0.000 1.223 107 K HN 0.407 nan 8.250 nan 0.000 0.438 108 V N 5.822 125.585 119.914 -0.251 0.000 2.338 108 V HA 0.235 4.356 4.120 0.002 0.000 0.255 108 V C -0.166 175.820 176.094 -0.180 0.000 1.082 108 V CA -0.464 61.741 62.300 -0.159 0.000 0.951 108 V CB -0.699 31.090 31.823 -0.057 0.000 1.102 108 V HN 0.595 nan 8.190 nan 0.000 0.489 109 F N 6.499 126.463 119.950 0.024 0.000 2.623 109 F HA 0.180 4.709 4.527 0.004 0.000 0.383 109 F C -1.543 174.266 175.800 0.015 0.000 1.077 109 F CA -1.875 56.137 58.000 0.020 0.000 1.268 109 F CB -0.232 38.785 39.000 0.027 0.000 1.053 109 F HN 0.338 nan 8.300 nan 0.000 0.571 110 P HA 0.120 nan 4.420 nan 0.000 0.261 110 P C 0.698 178.059 177.300 0.103 0.000 1.183 110 P CA 1.316 64.483 63.100 0.111 0.000 0.761 110 P CB 0.401 32.155 31.700 0.091 0.000 0.785 111 G N 2.643 111.486 108.800 0.072 0.000 2.199 111 G HA2 -0.260 3.701 3.960 0.002 0.000 0.254 111 G HA3 -0.260 3.701 3.960 0.002 0.000 0.254 111 G C 0.481 175.422 174.900 0.068 0.000 0.982 111 G CA -0.057 45.078 45.100 0.059 0.000 0.632 111 G HN 0.512 nan 8.290 nan 0.000 0.529 112 L N 0.262 121.541 121.223 0.094 0.000 2.818 112 L HA 0.323 4.664 4.340 0.002 0.000 0.243 112 L C 1.856 178.767 176.870 0.068 0.000 1.185 112 L CA 0.047 54.944 54.840 0.095 0.000 0.988 112 L CB 0.401 42.554 42.059 0.155 0.000 1.292 112 L HN 0.122 nan 8.230 nan 0.000 0.519 113 E N 0.815 121.045 120.200 0.051 0.000 2.333 113 E HA -0.203 4.148 4.350 0.002 0.000 0.198 113 E C 2.027 178.644 176.600 0.029 0.000 1.007 113 E CA 0.823 57.243 56.400 0.033 0.000 0.845 113 E CB 0.009 29.724 29.700 0.026 0.000 0.766 113 E HN 0.495 nan 8.360 nan 0.000 0.507 114 R N 0.257 120.776 120.500 0.031 0.000 2.148 114 R HA -0.026 4.316 4.340 0.002 0.000 0.227 114 R C 1.762 178.078 176.300 0.025 0.000 1.103 114 R CA 0.975 57.091 56.100 0.026 0.000 0.983 114 R CB -0.513 29.802 30.300 0.025 0.000 0.874 114 R HN 0.142 nan 8.270 nan 0.000 0.451 115 L N 0.758 122.000 121.223 0.031 0.000 2.291 115 L HA 0.051 4.392 4.340 0.002 0.000 0.214 115 L C 1.143 178.028 176.870 0.024 0.000 1.120 115 L CA 0.111 54.968 54.840 0.029 0.000 0.799 115 L CB -0.323 41.760 42.059 0.039 0.000 0.925 115 L HN 0.191 nan 8.230 nan 0.000 0.446 116 S N 0.297 116.011 115.700 0.023 0.000 2.568 116 S HA 0.071 4.542 4.470 0.002 0.000 0.282 116 S C -1.090 173.519 174.600 0.015 0.000 1.338 116 S CA -1.149 57.061 58.200 0.017 0.000 1.045 116 S CB 0.760 63.969 63.200 0.015 0.000 0.873 116 S HN 0.044 nan 8.310 nan 0.000 0.516 117 P HA 0.067 nan 4.420 nan 0.000 0.229 117 P C -0.085 177.222 177.300 0.011 0.000 1.160 117 P CA 0.556 63.662 63.100 0.011 0.000 0.777 117 P CB 0.006 31.712 31.700 0.010 0.000 0.814 118 L N 0.076 121.306 121.223 0.012 0.000 2.399 118 L HA 0.255 4.596 4.340 0.002 0.000 0.266 118 L C 1.052 177.930 176.870 0.012 0.000 1.114 118 L CA -0.974 53.874 54.840 0.013 0.000 0.804 118 L CB 0.405 42.473 42.059 0.015 0.000 1.146 118 L HN -0.228 nan 8.230 nan 0.000 0.451 119 K N 1.123 121.530 120.400 0.011 0.000 2.527 119 K HA -0.119 4.203 4.320 0.002 0.000 0.278 119 K C 0.985 177.591 176.600 0.010 0.000 0.981 119 K CA 0.288 56.581 56.287 0.010 0.000 1.009 119 K CB 0.636 33.141 32.500 0.009 0.000 0.895 119 K HN 0.578 nan 8.250 nan 0.000 0.493 120 E N 2.513 122.719 120.200 0.010 0.000 2.171 120 E HA -0.263 4.089 4.350 0.002 0.000 0.197 120 E C 0.690 177.295 176.600 0.008 0.000 0.997 120 E CA 1.939 58.345 56.400 0.011 0.000 0.810 120 E CB 0.227 29.934 29.700 0.012 0.000 0.738 120 E HN 0.540 nan 8.360 nan 0.000 0.467 121 E N 0.006 120.210 120.200 0.006 0.000 2.208 121 E HA -0.052 4.300 4.350 0.002 0.000 0.193 121 E C 1.853 178.454 176.600 0.002 0.000 0.988 121 E CA 1.008 57.410 56.400 0.003 0.000 0.828 121 E CB -0.007 29.694 29.700 0.002 0.000 0.763 121 E HN 0.444 nan 8.360 nan 0.000 0.478 122 I N 0.249 120.822 120.570 0.005 0.000 2.703 122 I HA -0.007 4.164 4.170 0.002 0.000 0.259 122 I C 2.127 178.249 176.117 0.009 0.000 1.151 122 I CA 0.577 61.881 61.300 0.007 0.000 1.470 122 I CB -0.044 37.964 38.000 0.013 0.000 1.112 122 I HN 0.088 nan 8.210 nan 0.000 0.437 123 A N 0.836 123.661 122.820 0.008 0.000 2.014 123 A HA -0.093 4.228 4.320 0.002 0.000 0.218 123 A C 1.593 179.177 177.584 -0.000 0.000 1.163 123 A CA 0.253 52.294 52.037 0.006 0.000 0.652 123 A CB -0.372 18.633 19.000 0.009 0.000 0.808 123 A HN 0.307 nan 8.150 nan 0.000 0.449 124 R N -0.301 120.200 120.500 0.001 0.000 2.484 124 R HA 0.331 4.672 4.340 0.002 0.000 0.293 124 R C 1.098 177.393 176.300 -0.009 0.000 1.023 124 R CA 1.020 57.119 56.100 -0.001 0.000 1.037 124 R CB -0.203 30.098 30.300 0.002 0.000 0.951 124 R HN 0.738 nan 8.270 nan 0.000 0.418 125 G N 2.519 111.310 108.800 -0.015 0.000 2.176 125 G HA2 -0.270 3.691 3.960 0.002 0.000 0.253 125 G HA3 -0.270 3.691 3.960 0.002 0.000 0.253 125 G C 0.050 174.932 174.900 -0.030 0.000 0.979 125 G CA 0.028 45.115 45.100 -0.022 0.000 0.641 125 G HN 0.585 nan 8.290 nan 0.000 0.530 126 V N 1.391 121.288 119.914 -0.029 0.000 2.584 126 V HA 0.387 4.509 4.120 0.002 0.000 0.303 126 V C 0.363 176.423 176.094 -0.057 0.000 1.035 126 V CA 1.397 63.684 62.300 -0.023 0.000 1.172 126 V CB 1.412 33.225 31.823 -0.016 0.000 0.896 126 V HN 0.464 nan 8.190 nan 0.000 0.486 127 D N 4.051 124.432 120.400 -0.032 0.000 2.445 127 D HA 0.246 4.887 4.640 0.002 0.000 0.236 127 D C -1.239 175.057 176.300 -0.007 0.000 1.315 127 D CA -0.181 53.789 54.000 -0.049 0.000 0.924 127 D CB 1.540 42.309 40.800 -0.051 0.000 1.447 127 D HN 0.361 nan 8.370 nan 0.000 0.532 128 V N 3.810 123.717 119.914 -0.013 0.000 2.604 128 V HA 0.707 4.828 4.120 0.002 0.000 0.305 128 V C -1.401 174.678 176.094 -0.026 0.000 1.043 128 V CA -0.815 61.482 62.300 -0.004 0.000 0.888 128 V CB 1.742 33.550 31.823 -0.024 0.000 0.995 128 V HN 0.420 nan 8.190 nan 0.000 0.429 129 L N 8.007 129.220 121.223 -0.017 0.000 2.276 129 L HA 0.606 4.947 4.340 0.002 0.000 0.286 129 L C -0.586 176.253 176.870 -0.051 0.000 1.024 129 L CA -0.120 54.709 54.840 -0.018 0.000 0.826 129 L CB 1.150 43.219 42.059 0.017 0.000 1.211 129 L HN 0.545 nan 8.230 nan 0.000 0.422 130 I N 6.334 126.867 120.570 -0.063 0.000 2.371 130 I HA 0.247 4.418 4.170 0.002 0.000 0.290 130 I C -0.182 175.904 176.117 -0.051 0.000 1.028 130 I CA -0.458 60.798 61.300 -0.073 0.000 1.345 130 I CB 1.372 39.327 38.000 -0.076 0.000 1.407 130 I HN 0.248 nan 8.210 nan 0.000 0.501 131 V N 7.542 127.431 119.914 -0.042 0.000 2.328 131 V HA 0.369 4.490 4.120 0.002 0.000 0.278 131 V C 0.484 176.591 176.094 0.021 0.000 1.021 131 V CA -0.754 61.531 62.300 -0.024 0.000 0.838 131 V CB 1.448 33.251 31.823 -0.034 0.000 0.999 131 V HN 0.620 nan 8.190 nan 0.000 0.447 132 R N 3.640 124.158 120.500 0.030 0.000 2.255 132 R HA 0.281 4.622 4.340 0.002 0.000 0.326 132 R C -0.038 176.332 176.300 0.117 0.000 0.986 132 R CA -0.520 55.619 56.100 0.065 0.000 0.847 132 R CB 1.238 31.569 30.300 0.052 0.000 1.111 132 R HN 0.719 nan 8.270 nan 0.000 0.452 133 E N 4.486 124.794 120.200 0.180 0.000 2.384 133 E HA -0.050 4.301 4.350 0.002 0.000 0.266 133 E C 0.219 176.959 176.600 0.232 0.000 1.012 133 E CA 0.239 56.790 56.400 0.252 0.000 0.901 133 E CB 0.978 30.895 29.700 0.362 0.000 0.967 133 E HN 0.648 nan 8.360 nan 0.000 0.435 134 L N 2.718 124.079 121.223 0.231 0.000 2.642 134 L HA -0.005 4.336 4.340 0.002 0.000 0.233 134 L C 1.888 178.889 176.870 0.218 0.000 1.077 134 L CA 0.995 55.960 54.840 0.209 0.000 0.879 134 L CB 0.304 42.440 42.059 0.128 0.000 1.151 134 L HN 0.577 nan 8.230 nan 0.000 0.495 135 T N -4.195 110.432 114.554 0.123 0.000 3.010 135 T HA 0.315 4.666 4.350 0.002 0.000 0.257 135 T C 0.700 175.250 174.700 -0.251 0.000 1.020 135 T CA 0.251 62.232 62.100 -0.198 0.000 0.938 135 T CB 0.674 69.474 68.868 -0.112 0.000 1.049 135 T HN 0.163 nan 8.240 nan 0.000 0.522 136 G N -0.636 108.257 108.800 0.155 0.000 3.222 136 G HA2 0.659 4.621 3.960 0.002 0.000 0.263 136 G HA3 0.659 4.621 3.960 0.002 0.000 0.263 136 G C 0.310 175.205 174.900 -0.008 0.000 1.312 136 G CA -0.285 44.861 45.100 0.078 0.000 0.934 136 G HN 0.961 nan 8.290 nan 0.000 0.577 137 G N -1.035 107.405 108.800 -0.599 0.000 2.593 137 G HA2 -0.181 3.781 3.960 0.002 0.000 0.237 137 G HA3 -0.181 3.781 3.960 0.002 0.000 0.237 137 G C 1.067 175.806 174.900 -0.267 0.000 1.312 137 G CA 0.368 45.114 45.100 -0.591 0.000 0.896 137 G HN 1.392 nan 8.290 nan 0.000 0.574 138 I N -0.592 119.806 120.570 -0.286 0.000 2.614 138 I HA -0.011 4.160 4.170 0.002 0.000 0.258 138 I C 2.280 178.347 176.117 -0.082 0.000 1.189 138 I CA 1.256 62.451 61.300 -0.175 0.000 1.462 138 I CB -0.135 37.761 38.000 -0.173 0.000 1.092 138 I HN 0.526 nan 8.210 nan 0.000 0.442 139 Y N -0.249 119.891 120.300 -0.266 0.000 2.497 139 Y HA -0.102 4.449 4.550 0.002 0.000 0.292 139 Y C 1.388 176.798 175.900 -0.816 0.000 1.137 139 Y CA 0.862 58.641 58.100 -0.536 0.000 1.285 139 Y CB -0.515 37.540 38.460 -0.675 0.000 0.991 139 Y HN 0.235 nan 8.280 nan 0.000 0.556 140 F N -2.040 117.946 119.950 0.059 0.000 2.880 140 F HA 0.395 4.923 4.527 0.002 0.000 0.346 140 F C 1.561 177.341 175.800 -0.033 0.000 1.054 140 F CA -0.635 57.369 58.000 0.007 0.000 1.151 140 F CB -0.252 38.748 39.000 -0.001 0.000 1.066 140 F HN -0.238 nan 8.300 nan 0.000 0.566 141 G N 1.415 110.246 108.800 0.052 0.000 2.442 141 G HA2 0.426 4.388 3.960 0.002 0.000 0.249 141 G HA3 0.426 4.388 3.960 0.002 0.000 0.249 141 G C -0.220 174.692 174.900 0.020 0.000 1.263 141 G CA -0.174 44.932 45.100 0.009 0.000 0.846 141 G HN 0.017 nan 8.290 nan 0.000 0.555 142 E N 1.732 121.950 120.200 0.030 0.000 2.244 142 E HA 0.348 4.699 4.350 0.002 0.000 0.266 142 E C -2.314 174.323 176.600 0.062 0.000 0.914 142 E CA -1.632 54.800 56.400 0.053 0.000 0.794 142 E CB 2.182 31.913 29.700 0.051 0.000 1.210 142 E HN 0.336 nan 8.360 nan 0.000 0.414 143 P HA 0.195 nan 4.420 nan 0.000 0.274 143 P C -0.710 176.732 177.300 0.237 0.000 1.231 143 P CA -0.214 63.000 63.100 0.190 0.000 0.790 143 P CB 0.733 32.573 31.700 0.232 0.000 0.951 144 R N -0.043 120.546 120.500 0.148 0.000 2.668 144 R HA 0.874 5.215 4.340 0.002 0.000 0.272 144 R C -0.677 175.354 176.300 -0.447 0.000 1.019 144 R CA -0.946 55.042 56.100 -0.187 0.000 0.894 144 R CB 1.501 31.706 30.300 -0.158 0.000 1.228 144 R HN 0.658 nan 8.270 nan 0.000 0.460 145 G N 0.890 108.930 108.800 -1.267 0.000 2.489 145 G HA2 0.537 4.498 3.960 0.002 0.000 0.305 145 G HA3 0.537 4.498 3.960 0.002 0.000 0.305 145 G C -1.889 172.089 174.900 -1.537 0.000 1.311 145 G CA -0.829 43.522 45.100 -1.250 0.000 0.813 145 G HN 0.642 nan 8.290 nan 0.000 0.480 146 M N 0.128 119.140 119.600 -0.979 0.000 2.471 146 M HA 0.666 5.147 4.480 0.002 0.000 0.284 146 M C -1.194 175.025 176.300 -0.136 0.000 1.203 146 M CA -0.550 54.447 55.300 -0.506 0.000 0.915 146 M CB 2.110 34.536 32.600 -0.290 0.000 1.734 146 M HN 0.868 nan 8.290 nan 0.000 0.485 147 S N 0.163 115.894 115.700 0.053 0.000 2.811 147 S HA 0.467 4.938 4.470 0.002 0.000 0.311 147 S C 0.242 174.887 174.600 0.076 0.000 1.152 147 S CA -0.461 57.828 58.200 0.150 0.000 0.864 147 S CB 1.845 65.221 63.200 0.293 0.000 1.226 147 S HN 0.852 nan 8.310 nan 0.000 0.541 148 E N 0.350 120.591 120.200 0.069 0.000 2.208 148 E HA 0.004 4.356 4.350 0.002 0.000 0.193 148 E C 1.475 178.105 176.600 0.049 0.000 0.988 148 E CA 1.110 57.536 56.400 0.044 0.000 0.828 148 E CB -0.038 29.683 29.700 0.036 0.000 0.763 148 E HN 0.539 nan 8.360 nan 0.000 0.478 149 A N 0.765 123.630 122.820 0.074 0.000 2.055 149 A HA 0.069 4.390 4.320 0.002 0.000 0.205 149 A C 0.681 178.321 177.584 0.094 0.000 1.235 149 A CA 0.399 52.477 52.037 0.069 0.000 0.822 149 A CB 0.387 19.423 19.000 0.060 0.000 0.903 149 A HN 0.230 nan 8.150 nan 0.000 0.473 150 E N -2.299 117.995 120.200 0.156 0.000 2.437 150 E HA 0.718 5.069 4.350 0.002 0.000 0.280 150 E C -0.950 175.817 176.600 0.279 0.000 1.044 150 E CA -0.747 55.781 56.400 0.213 0.000 0.826 150 E CB 1.241 31.083 29.700 0.237 0.000 1.358 150 E HN 0.460 nan 8.360 nan 0.000 0.459 151 A N 0.642 123.610 122.820 0.246 0.000 2.515 151 A HA 0.864 5.186 4.320 0.002 0.000 0.296 151 A C -1.977 175.740 177.584 0.223 0.000 1.094 151 A CA -0.708 51.342 52.037 0.021 0.000 0.718 151 A CB 0.891 19.823 19.000 -0.113 0.000 1.307 151 A HN 0.785 nan 8.150 nan 0.000 0.408 152 W N 0.133 121.426 121.300 -0.011 0.000 3.213 152 W HA 0.768 5.430 4.660 0.002 0.000 0.318 152 W C -1.365 175.144 176.519 -0.016 0.000 1.248 152 W CA -0.672 56.666 57.345 -0.012 0.000 1.187 152 W CB 0.932 30.385 29.460 -0.012 0.000 1.403 152 W HN 0.651 nan 8.180 nan 0.000 0.556 153 N N 0.254 118.997 118.700 0.073 0.000 2.331 153 N HA 0.669 5.410 4.740 0.002 0.000 0.280 153 N C -1.628 173.918 175.510 0.060 0.000 1.155 153 N CA -0.875 52.176 53.050 0.002 0.000 0.822 153 N CB 2.680 41.144 38.487 -0.039 0.000 1.619 153 N HN 0.436 nan 8.380 nan 0.000 0.476 154 T N 0.370 114.945 114.554 0.034 0.000 2.786 154 T HA 0.262 4.614 4.350 0.002 0.000 0.283 154 T C -0.638 174.038 174.700 -0.040 0.000 0.992 154 T CA -0.455 61.658 62.100 0.021 0.000 0.954 154 T CB 1.139 70.031 68.868 0.040 0.000 0.934 154 T HN 0.403 nan 8.240 nan 0.000 0.440 155 E N 3.118 123.285 120.200 -0.055 0.000 2.129 155 E HA 0.313 4.665 4.350 0.002 0.000 0.283 155 E C -0.147 176.396 176.600 -0.094 0.000 1.080 155 E CA -0.379 55.955 56.400 -0.110 0.000 0.867 155 E CB 0.481 30.122 29.700 -0.098 0.000 1.056 155 E HN 0.477 nan 8.360 nan 0.000 0.404 156 R N 4.414 124.806 120.500 -0.180 0.000 2.564 156 R HA 0.377 4.718 4.340 0.002 0.000 0.284 156 R C -1.796 174.357 176.300 -0.245 0.000 1.031 156 R CA -0.686 55.332 56.100 -0.138 0.000 0.904 156 R CB 0.827 31.064 30.300 -0.106 0.000 1.199 156 R HN 0.532 nan 8.270 nan 0.000 0.443 157 Y N 1.195 121.513 120.300 0.029 0.000 2.421 157 Y HA 0.260 4.812 4.550 0.002 0.000 0.339 157 Y C -0.126 175.809 175.900 0.058 0.000 0.996 157 Y CA -0.414 57.756 58.100 0.116 0.000 1.046 157 Y CB 2.550 41.195 38.460 0.309 0.000 1.226 157 Y HN 0.674 nan 8.280 nan 0.000 0.445 158 S N 2.342 118.212 115.700 0.282 0.000 2.616 158 S HA 0.331 4.803 4.470 0.002 0.000 0.277 158 S C 1.111 175.929 174.600 0.364 0.000 1.234 158 S CA -0.825 57.505 58.200 0.215 0.000 1.028 158 S CB 1.822 65.086 63.200 0.107 0.000 0.988 158 S HN 0.834 nan 8.310 nan 0.000 0.522 159 K N 1.354 122.007 120.400 0.422 0.000 2.059 159 K HA -0.092 4.229 4.320 0.002 0.000 0.212 159 K C -0.970 175.644 176.600 0.024 0.000 1.050 159 K CA 1.853 58.283 56.287 0.238 0.000 0.927 159 K CB -1.286 31.324 32.500 0.184 0.000 0.714 159 K HN 0.510 nan 8.250 nan 0.000 0.447 160 P HA -0.153 nan 4.420 nan 0.000 0.216 160 P C 0.447 177.682 177.300 -0.109 0.000 1.150 160 P CA 1.360 64.427 63.100 -0.055 0.000 0.837 160 P CB 0.046 31.723 31.700 -0.040 0.000 0.786 161 E N -0.619 119.564 120.200 -0.029 0.000 2.051 161 E HA -0.110 4.242 4.350 0.002 0.000 0.192 161 E C 1.951 178.467 176.600 -0.140 0.000 0.991 161 E CA 1.136 57.526 56.400 -0.017 0.000 0.799 161 E CB -0.614 29.237 29.700 0.250 0.000 0.748 161 E HN 0.054 nan 8.360 nan 0.000 0.449 162 V N 1.556 121.335 119.914 -0.224 0.000 2.427 162 V HA -0.239 3.882 4.120 0.002 0.000 0.248 162 V C 2.042 177.836 176.094 -0.500 0.000 1.051 162 V CA 1.776 63.701 62.300 -0.625 0.000 1.048 162 V CB -0.499 30.886 31.823 -0.730 0.000 0.666 162 V HN 0.221 nan 8.190 nan 0.000 0.456 163 E N 0.124 120.141 120.200 -0.305 0.000 2.051 163 E HA -0.234 4.118 4.350 0.002 0.000 0.192 163 E C 2.463 178.966 176.600 -0.162 0.000 0.991 163 E CA 1.356 57.633 56.400 -0.206 0.000 0.799 163 E CB -0.148 29.469 29.700 -0.139 0.000 0.748 163 E HN 0.553 nan 8.360 nan 0.000 0.449 164 R N 0.336 120.696 120.500 -0.233 0.000 2.082 164 R HA -0.124 4.217 4.340 0.002 0.000 0.234 164 R C 2.459 178.752 176.300 -0.012 0.000 1.136 164 R CA 1.231 57.179 56.100 -0.253 0.000 0.935 164 R CB -0.851 28.901 30.300 -0.913 0.000 0.842 164 R HN 0.069 nan 8.270 nan 0.000 0.430 165 V N 0.679 120.570 119.914 -0.039 0.000 2.626 165 V HA -0.108 4.013 4.120 0.002 0.000 0.252 165 V C 1.982 178.079 176.094 0.005 0.000 1.067 165 V CA 1.810 64.180 62.300 0.117 0.000 1.081 165 V CB -0.281 31.625 31.823 0.139 0.000 0.686 165 V HN 0.444 nan 8.190 nan 0.000 0.468 166 A N -0.120 122.636 122.820 -0.106 0.000 1.930 166 A HA -0.167 4.154 4.320 0.002 0.000 0.217 166 A C 2.289 179.871 177.584 -0.003 0.000 1.175 166 A CA 1.615 53.577 52.037 -0.124 0.000 0.627 166 A CB -0.508 18.409 19.000 -0.138 0.000 0.815 166 A HN 0.556 nan 8.150 nan 0.000 0.443 167 R N -0.483 120.052 120.500 0.059 0.000 2.096 167 R HA -0.104 4.237 4.340 0.002 0.000 0.235 167 R C 2.172 178.503 176.300 0.051 0.000 1.127 167 R CA 1.526 57.676 56.100 0.084 0.000 0.968 167 R CB -0.552 29.831 30.300 0.139 0.000 0.861 167 R HN 0.572 nan 8.270 nan 0.000 0.440 168 V N -1.150 118.806 119.914 0.070 0.000 2.667 168 V HA -0.017 4.104 4.120 0.002 0.000 0.252 168 V C 2.027 178.102 176.094 -0.031 0.000 1.065 168 V CA 1.738 64.062 62.300 0.040 0.000 1.083 168 V CB -0.277 31.569 31.823 0.039 0.000 0.692 168 V HN 0.249 nan 8.190 nan 0.000 0.468 169 A N -0.048 122.710 122.820 -0.103 0.000 1.898 169 A HA 0.004 4.325 4.320 0.002 0.000 0.216 169 A C 1.921 179.363 177.584 -0.236 0.000 1.181 169 A CA 1.853 53.772 52.037 -0.197 0.000 0.620 169 A CB -0.854 17.963 19.000 -0.306 0.000 0.819 169 A HN 0.571 nan 8.150 nan 0.000 0.442 170 F N 0.572 120.375 119.950 -0.246 0.000 2.146 170 F HA -0.102 4.427 4.527 0.002 0.000 0.298 170 F C 2.533 178.213 175.800 -0.200 0.000 1.096 170 F CA 1.525 59.307 58.000 -0.363 0.000 1.275 170 F CB -0.260 38.152 39.000 -0.980 0.000 1.008 170 F HN 0.195 nan 8.300 nan 0.000 0.480 171 E N 0.233 120.464 120.200 0.051 0.000 2.077 171 E HA -0.184 4.167 4.350 0.002 0.000 0.193 171 E C 2.470 179.138 176.600 0.114 0.000 0.989 171 E CA 1.175 57.645 56.400 0.117 0.000 0.800 171 E CB -0.824 28.952 29.700 0.128 0.000 0.746 171 E HN 0.342 nan 8.360 nan 0.000 0.452 172 A N 1.751 124.627 122.820 0.094 0.000 1.883 172 A HA -0.148 4.173 4.320 0.002 0.000 0.217 172 A C 2.469 180.117 177.584 0.107 0.000 1.186 172 A CA 2.337 54.456 52.037 0.136 0.000 0.624 172 A CB -0.692 18.359 19.000 0.085 0.000 0.822 172 A HN 0.281 nan 8.150 nan 0.000 0.444 173 A N -0.476 122.381 122.820 0.061 0.000 1.902 173 A HA -0.188 4.134 4.320 0.002 0.000 0.217 173 A C 2.195 179.833 177.584 0.091 0.000 1.181 173 A CA 1.630 53.707 52.037 0.066 0.000 0.623 173 A CB -0.512 18.512 19.000 0.041 0.000 0.818 173 A HN 0.542 nan 8.150 nan 0.000 0.443 174 R N -0.308 120.256 120.500 0.106 0.000 2.139 174 R HA -0.142 4.199 4.340 0.002 0.000 0.243 174 R C 1.589 177.938 176.300 0.082 0.000 1.145 174 R CA 1.743 57.906 56.100 0.105 0.000 0.976 174 R CB -0.186 30.190 30.300 0.127 0.000 0.866 174 R HN 0.522 nan 8.270 nan 0.000 0.449 175 K N -0.821 119.626 120.400 0.078 0.000 2.393 175 K HA 0.056 4.378 4.320 0.002 0.000 0.193 175 K C 1.178 177.807 176.600 0.048 0.000 1.026 175 K CA 0.328 56.646 56.287 0.053 0.000 1.064 175 K CB 0.512 33.033 32.500 0.034 0.000 0.833 175 K HN 0.096 nan 8.250 nan 0.000 0.521 176 R N -0.069 120.470 120.500 0.065 0.000 2.271 176 R HA 0.302 4.643 4.340 0.002 0.000 0.117 176 R C 1.038 177.381 176.300 0.072 0.000 1.644 176 R CA -0.344 55.793 56.100 0.063 0.000 1.414 176 R CB 0.311 30.654 30.300 0.071 0.000 1.196 176 R HN -0.142 nan 8.270 nan 0.000 0.447 177 R N 0.760 121.317 120.500 0.095 0.000 2.508 177 R HA 0.256 4.598 4.340 0.002 0.000 0.300 177 R C -0.523 175.906 176.300 0.214 0.000 0.970 177 R CA -0.036 56.143 56.100 0.132 0.000 1.102 177 R CB 0.632 30.998 30.300 0.110 0.000 1.246 177 R HN 0.278 nan 8.270 nan 0.000 0.539 178 K N 0.649 121.137 120.400 0.148 0.000 3.161 178 K HA -0.185 4.136 4.320 0.002 0.000 0.270 178 K C -1.202 175.390 176.600 -0.013 0.000 1.115 178 K CA 0.722 57.059 56.287 0.083 0.000 0.789 178 K CB -1.507 31.019 32.500 0.044 0.000 1.256 178 K HN 0.351 nan 8.250 nan 0.000 0.492 179 H N -1.412 117.678 119.070 0.032 0.000 2.667 179 H HA 0.537 5.094 4.556 0.002 0.000 0.353 179 H C -0.891 174.431 175.328 -0.011 0.000 1.072 179 H CA -0.720 55.338 56.048 0.016 0.000 1.214 179 H CB 1.701 31.467 29.762 0.006 0.000 1.600 179 H HN -0.048 nan 8.280 nan 0.000 0.527 180 V N 4.246 124.178 119.914 0.031 0.000 2.540 180 V HA 0.356 4.477 4.120 0.002 0.000 0.302 180 V C -0.624 175.433 176.094 -0.062 0.000 1.035 180 V CA -0.781 61.467 62.300 -0.087 0.000 0.873 180 V CB 2.090 33.703 31.823 -0.350 0.000 0.992 180 V HN 0.507 nan 8.190 nan 0.000 0.428 181 V N 3.730 123.636 119.914 -0.013 0.000 2.334 181 V HA 0.411 4.532 4.120 0.002 0.000 0.281 181 V C 0.286 176.372 176.094 -0.013 0.000 1.016 181 V CA -0.248 62.059 62.300 0.012 0.000 0.832 181 V CB 1.744 33.680 31.823 0.190 0.000 0.999 181 V HN 0.868 nan 8.190 nan 0.000 0.439 182 S N 4.501 120.175 115.700 -0.043 0.000 2.525 182 S HA 0.644 5.115 4.470 0.002 0.000 0.278 182 S C -0.543 174.150 174.600 0.154 0.000 1.234 182 S CA -0.401 57.868 58.200 0.116 0.000 1.058 182 S CB 1.167 64.507 63.200 0.233 0.000 0.983 182 S HN 0.480 nan 8.310 nan 0.000 0.495 183 V N 5.515 125.491 119.914 0.104 0.000 2.448 183 V HA 0.535 4.657 4.120 0.002 0.000 0.295 183 V C -0.547 175.520 176.094 -0.045 0.000 1.025 183 V CA -0.614 61.701 62.300 0.025 0.000 0.859 183 V CB 1.542 33.349 31.823 -0.028 0.000 0.988 183 V HN 1.044 nan 8.190 nan 0.000 0.431 184 D N 3.833 124.265 120.400 0.052 0.000 2.798 184 D HA 0.536 5.177 4.640 0.002 0.000 0.308 184 D C -0.634 175.820 176.300 0.257 0.000 1.187 184 D CA -0.902 53.165 54.000 0.111 0.000 1.033 184 D CB 1.449 42.333 40.800 0.139 0.000 1.445 184 D HN 0.189 nan 8.370 nan 0.000 0.550 185 K N -0.763 119.822 120.400 0.309 0.000 3.163 185 K HA 0.651 4.973 4.320 0.002 0.000 0.186 185 K C 0.100 176.817 176.600 0.194 0.000 1.111 185 K CA -0.253 56.175 56.287 0.235 0.000 0.918 185 K CB 0.195 32.821 32.500 0.210 0.000 1.059 185 K HN 0.488 nan 8.250 nan 0.000 0.558 186 A N 0.883 123.899 122.820 0.327 0.000 2.119 186 A HA -0.110 4.211 4.320 0.002 0.000 0.217 186 A C 1.371 179.053 177.584 0.164 0.000 1.153 186 A CA 1.289 53.485 52.037 0.265 0.000 0.692 186 A CB -0.480 18.701 19.000 0.301 0.000 0.799 186 A HN 0.649 nan 8.150 nan 0.000 0.458 187 N N -0.469 118.230 118.700 -0.001 0.000 2.463 187 N HA -0.016 4.725 4.740 0.002 0.000 0.181 187 N C 0.838 176.290 175.510 -0.097 0.000 1.078 187 N CA 1.570 54.541 53.050 -0.131 0.000 0.902 187 N CB -0.098 38.110 38.487 -0.465 0.000 0.970 187 N HN 0.252 nan 8.380 nan 0.000 0.451 188 V N -0.586 119.288 119.914 -0.066 0.000 3.473 188 V HA 0.337 4.458 4.120 0.002 0.000 0.253 188 V C 0.510 176.617 176.094 0.022 0.000 1.340 188 V CA 0.100 62.384 62.300 -0.027 0.000 1.103 188 V CB 0.381 32.181 31.823 -0.039 0.000 0.881 188 V HN 0.066 nan 8.190 nan 0.000 0.451 189 L N 0.021 121.278 121.223 0.056 0.000 2.365 189 L HA 0.501 4.842 4.340 0.002 0.000 0.273 189 L C 1.067 178.001 176.870 0.107 0.000 1.000 189 L CA -0.560 54.328 54.840 0.079 0.000 0.819 189 L CB 2.292 44.408 42.059 0.095 0.000 1.284 189 L HN -0.063 nan 8.230 nan 0.000 0.418 190 E N 1.381 121.637 120.200 0.095 0.000 2.070 190 E HA -0.184 4.167 4.350 0.002 0.000 0.197 190 E C 1.853 178.561 176.600 0.180 0.000 1.004 190 E CA 1.220 57.688 56.400 0.113 0.000 0.805 190 E CB -0.069 29.672 29.700 0.067 0.000 0.744 190 E HN 0.495 nan 8.360 nan 0.000 0.451 191 V N 0.305 120.321 119.914 0.170 0.000 2.407 191 V HA -0.220 3.902 4.120 0.002 0.000 0.248 191 V C 2.184 178.475 176.094 0.328 0.000 1.055 191 V CA 1.978 64.433 62.300 0.258 0.000 1.049 191 V CB -1.015 30.927 31.823 0.198 0.000 0.662 191 V HN 0.460 nan 8.190 nan 0.000 0.455 192 G N -0.965 107.980 108.800 0.241 0.000 2.418 192 G HA2 -0.230 3.731 3.960 0.002 0.000 0.217 192 G HA3 -0.230 3.731 3.960 0.002 0.000 0.217 192 G C 1.500 176.564 174.900 0.273 0.000 1.158 192 G CA 0.801 46.051 45.100 0.250 0.000 0.771 192 G HN 0.540 nan 8.290 nan 0.000 0.545 193 E N -0.634 119.707 120.200 0.235 0.000 2.047 193 E HA -0.085 4.266 4.350 0.002 0.000 0.191 193 E C 2.056 178.789 176.600 0.221 0.000 0.987 193 E CA 0.715 57.232 56.400 0.195 0.000 0.799 193 E CB -0.206 29.592 29.700 0.164 0.000 0.752 193 E HN 0.443 nan 8.360 nan 0.000 0.449 194 F N 0.823 120.853 119.950 0.133 0.000 2.102 194 F HA -0.222 4.306 4.527 0.002 0.000 0.298 194 F C 2.107 177.985 175.800 0.131 0.000 1.105 194 F CA 1.415 59.484 58.000 0.115 0.000 1.239 194 F CB -0.288 38.786 39.000 0.122 0.000 0.991 194 F HN 0.189 nan 8.300 nan 0.000 0.474 195 W N 2.045 123.380 121.300 0.059 0.000 2.317 195 W HA -0.297 4.364 4.660 0.002 0.000 0.318 195 W C 2.585 179.041 176.519 -0.104 0.000 1.227 195 W CA 2.517 59.818 57.345 -0.074 0.000 1.269 195 W CB -0.904 28.559 29.460 0.004 0.000 1.155 195 W HN 0.120 nan 8.180 nan 0.000 0.484 196 R N 1.119 121.765 120.500 0.244 0.000 2.073 196 R HA -0.225 4.117 4.340 0.002 0.000 0.234 196 R C 2.520 178.750 176.300 -0.116 0.000 1.134 196 R CA 2.654 58.785 56.100 0.052 0.000 0.952 196 R CB -0.487 29.782 30.300 -0.051 0.000 0.850 196 R HN 0.229 nan 8.270 nan 0.000 0.433 197 K N -0.983 119.347 120.400 -0.115 0.000 2.148 197 K HA -0.013 4.308 4.320 0.002 0.000 0.204 197 K C 1.683 178.177 176.600 -0.177 0.000 1.050 197 K CA 1.820 58.030 56.287 -0.128 0.000 0.942 197 K CB -0.206 32.241 32.500 -0.087 0.000 0.724 197 K HN -0.001 nan 8.250 nan 0.000 0.446 198 T N 1.091 115.454 114.554 -0.318 0.000 2.737 198 T HA -0.080 4.272 4.350 0.002 0.000 0.265 198 T C 1.986 176.546 174.700 -0.234 0.000 1.038 198 T CA 1.444 63.323 62.100 -0.369 0.000 1.144 198 T CB -0.286 68.199 68.868 -0.638 0.000 0.866 198 T HN 0.039 nan 8.240 nan 0.000 0.434 199 V N 1.491 121.273 119.914 -0.220 0.000 2.626 199 V HA -0.110 4.011 4.120 0.002 0.000 0.252 199 V C 2.539 178.722 176.094 0.148 0.000 1.067 199 V CA 1.630 63.903 62.300 -0.045 0.000 1.081 199 V CB -0.579 31.231 31.823 -0.022 0.000 0.686 199 V HN 0.413 nan 8.190 nan 0.000 0.468 200 E N 0.496 120.770 120.200 0.124 0.000 2.107 200 E HA -0.198 4.154 4.350 0.002 0.000 0.191 200 E C 2.227 178.865 176.600 0.063 0.000 0.982 200 E CA 1.392 57.888 56.400 0.160 0.000 0.809 200 E CB -0.137 29.622 29.700 0.098 0.000 0.756 200 E HN 0.663 nan 8.360 nan 0.000 0.459 201 E N -0.479 119.720 120.200 -0.002 0.000 2.072 201 E HA -0.107 4.244 4.350 0.002 0.000 0.190 201 E C 1.962 178.544 176.600 -0.031 0.000 0.982 201 E CA 1.100 57.482 56.400 -0.030 0.000 0.803 201 E CB 0.160 29.822 29.700 -0.063 0.000 0.755 201 E HN 0.177 nan 8.360 nan 0.000 0.453 202 V N 0.858 120.762 119.914 -0.017 0.000 2.469 202 V HA -0.217 3.904 4.120 0.002 0.000 0.251 202 V C 2.366 178.428 176.094 -0.053 0.000 1.064 202 V CA 1.865 64.172 62.300 0.012 0.000 1.066 202 V CB -0.834 31.033 31.823 0.074 0.000 0.667 202 V HN 0.458 nan 8.190 nan 0.000 0.461 203 G N -0.670 108.072 108.800 -0.096 0.000 2.559 203 G HA2 -0.187 3.774 3.960 0.002 0.000 0.216 203 G HA3 -0.187 3.774 3.960 0.002 0.000 0.216 203 G C 1.684 176.469 174.900 -0.192 0.000 1.126 203 G CA 0.177 45.066 45.100 -0.351 0.000 0.778 203 G HN 0.437 nan 8.290 nan 0.000 0.543 204 R N -0.205 120.228 120.500 -0.112 0.000 2.189 204 R HA 0.016 4.357 4.340 0.002 0.000 0.218 204 R C 2.509 178.705 176.300 -0.172 0.000 1.074 204 R CA 0.723 56.760 56.100 -0.106 0.000 0.991 204 R CB -0.033 30.221 30.300 -0.077 0.000 0.883 204 R HN 0.294 nan 8.270 nan 0.000 0.457 205 G N -1.111 107.528 108.800 -0.270 0.000 2.985 205 G HA2 -0.092 3.870 3.960 0.002 0.000 0.209 205 G HA3 -0.092 3.870 3.960 0.002 0.000 0.209 205 G C -0.176 174.258 174.900 -0.777 0.000 1.165 205 G CA 0.051 44.856 45.100 -0.493 0.000 0.776 205 G HN 0.234 nan 8.290 nan 0.000 0.541 206 Y N 0.132 120.257 120.300 -0.291 0.000 2.470 206 Y HA 0.275 4.826 4.550 0.002 0.000 0.352 206 Y C -1.531 174.255 175.900 -0.190 0.000 0.967 206 Y CA -2.242 55.697 58.100 -0.267 0.000 1.121 206 Y CB 1.598 39.774 38.460 -0.475 0.000 1.149 206 Y HN 0.014 nan 8.280 nan 0.000 0.641 207 P HA -0.195 nan 4.420 nan 0.000 0.218 207 P C 0.681 177.974 177.300 -0.012 0.000 1.146 207 P CA 1.712 64.786 63.100 -0.043 0.000 0.813 207 P CB 0.378 32.044 31.700 -0.057 0.000 0.778 208 D N -0.710 119.695 120.400 0.009 0.000 2.349 208 D HA 0.012 4.653 4.640 0.002 0.000 0.224 208 D C 0.455 176.771 176.300 0.027 0.000 1.029 208 D CA 0.119 54.130 54.000 0.018 0.000 0.879 208 D CB -0.189 40.628 40.800 0.029 0.000 0.906 208 D HN 0.060 nan 8.370 nan 0.000 0.528 209 V N 0.927 120.876 119.914 0.057 0.000 2.495 209 V HA 0.596 4.718 4.120 0.002 0.000 0.298 209 V C 0.232 176.343 176.094 0.028 0.000 1.031 209 V CA -1.308 61.036 62.300 0.073 0.000 0.871 209 V CB 1.526 33.495 31.823 0.244 0.000 0.988 209 V HN 0.276 nan 8.190 nan 0.000 0.432 210 A N 4.802 127.545 122.820 -0.129 0.000 2.363 210 A HA 0.764 5.085 4.320 0.002 0.000 0.270 210 A C -0.815 176.746 177.584 -0.039 0.000 1.121 210 A CA -0.189 51.752 52.037 -0.159 0.000 0.800 210 A CB 0.635 19.364 19.000 -0.451 0.000 1.052 210 A HN 0.806 nan 8.150 nan 0.000 0.493 211 L N 1.352 122.580 121.223 0.008 0.000 2.365 211 L HA 0.733 5.075 4.340 0.002 0.000 0.273 211 L C -0.384 176.422 176.870 -0.106 0.000 1.000 211 L CA -0.073 54.757 54.840 -0.016 0.000 0.819 211 L CB 1.788 43.900 42.059 0.088 0.000 1.284 211 L HN 0.854 nan 8.230 nan 0.000 0.418 212 E N 2.744 122.814 120.200 -0.216 0.000 2.366 212 E HA 0.391 4.743 4.350 0.002 0.000 0.278 212 E C -1.686 174.709 176.600 -0.341 0.000 0.923 212 E CA -0.705 55.582 56.400 -0.188 0.000 0.761 212 E CB 1.355 31.023 29.700 -0.053 0.000 1.231 212 E HN 0.699 nan 8.360 nan 0.000 0.443 213 H N 2.263 121.336 119.070 0.005 0.000 2.495 213 H HA 0.401 4.959 4.556 0.002 0.000 0.348 213 H C -0.640 174.625 175.328 -0.105 0.000 1.113 213 H CA -0.530 55.506 56.048 -0.020 0.000 1.195 213 H CB 1.898 31.645 29.762 -0.025 0.000 1.521 213 H HN 0.475 nan 8.280 nan 0.000 0.509 214 Q N 1.530 121.329 119.800 -0.001 0.000 2.421 214 Q HA 0.295 4.636 4.340 0.002 0.000 0.280 214 Q C -1.019 174.897 176.000 -0.140 0.000 1.085 214 Q CA -1.013 54.724 55.803 -0.111 0.000 0.807 214 Q CB 2.521 31.305 28.738 0.076 0.000 1.405 214 Q HN 0.442 nan 8.270 nan 0.000 0.419 215 Y N -0.047 120.281 120.300 0.048 0.000 2.314 215 Y HA 0.036 4.587 4.550 0.002 0.000 0.334 215 Y C 1.132 176.959 175.900 -0.121 0.000 1.266 215 Y CA -0.394 57.687 58.100 -0.032 0.000 1.391 215 Y CB 0.459 38.900 38.460 -0.032 0.000 1.306 215 Y HN 0.502 nan 8.280 nan 0.000 0.558 216 V N 2.058 121.912 119.914 -0.100 0.000 2.626 216 V HA -0.202 3.919 4.120 0.002 0.000 0.252 216 V C 1.530 177.480 176.094 -0.239 0.000 1.067 216 V CA 2.463 64.546 62.300 -0.361 0.000 1.081 216 V CB -0.448 30.740 31.823 -1.058 0.000 0.686 216 V HN 0.989 nan 8.190 nan 0.000 0.468 217 D N 0.449 120.758 120.400 -0.152 0.000 2.149 217 D HA -0.097 4.545 4.640 0.002 0.000 0.201 217 D C 2.044 178.286 176.300 -0.097 0.000 0.972 217 D CA 1.372 55.302 54.000 -0.117 0.000 0.835 217 D CB -0.157 40.588 40.800 -0.092 0.000 0.966 217 D HN 0.541 nan 8.370 nan 0.000 0.476 218 A N 1.604 124.389 122.820 -0.057 0.000 1.897 218 A HA 0.219 4.541 4.320 0.002 0.000 0.215 218 A C 2.512 179.951 177.584 -0.243 0.000 1.181 218 A CA 1.740 53.686 52.037 -0.152 0.000 0.620 218 A CB -0.736 18.255 19.000 -0.014 0.000 0.821 218 A HN 0.307 nan 8.150 nan 0.000 0.443 219 A N 0.113 122.920 122.820 -0.020 0.000 1.940 219 A HA 0.124 4.445 4.320 0.002 0.000 0.219 219 A C 2.487 180.087 177.584 0.028 0.000 1.176 219 A CA 2.129 54.243 52.037 0.127 0.000 0.631 219 A CB -1.037 17.998 19.000 0.058 0.000 0.814 219 A HN 1.064 nan 8.150 nan 0.000 0.446 220 A N -0.421 122.356 122.820 -0.071 0.000 1.892 220 A HA -0.206 4.115 4.320 0.002 0.000 0.218 220 A C 2.280 179.835 177.584 -0.047 0.000 1.188 220 A CA 2.046 54.041 52.037 -0.070 0.000 0.631 220 A CB -0.562 18.382 19.000 -0.093 0.000 0.822 220 A HN 0.556 nan 8.150 nan 0.000 0.447 221 M N -1.736 117.800 119.600 -0.106 0.000 2.175 221 M HA -0.099 4.383 4.480 0.002 0.000 0.264 221 M C 2.091 178.364 176.300 -0.045 0.000 1.063 221 M CA 1.174 56.408 55.300 -0.110 0.000 1.119 221 M CB -0.543 31.946 32.600 -0.186 0.000 1.377 221 M HN 0.457 nan 8.290 nan 0.000 0.415 222 H N 0.394 119.533 119.070 0.116 0.000 2.421 222 H HA -0.025 4.533 4.556 0.002 0.000 0.298 222 H C 2.023 177.504 175.328 0.255 0.000 1.087 222 H CA 1.217 57.359 56.048 0.157 0.000 1.330 222 H CB -0.522 29.363 29.762 0.205 0.000 1.388 222 H HN 0.361 nan 8.280 nan 0.000 0.526 223 L N -0.046 121.385 121.223 0.346 0.000 2.465 223 L HA -0.080 4.262 4.340 0.002 0.000 0.224 223 L C 1.918 178.863 176.870 0.125 0.000 1.145 223 L CA 0.256 55.231 54.840 0.224 0.000 0.834 223 L CB 0.184 42.267 42.059 0.040 0.000 0.944 223 L HN 0.082 nan 8.230 nan 0.000 0.451 224 V N -1.491 118.482 119.914 0.099 0.000 3.048 224 V HA 0.000 4.122 4.120 0.002 0.000 0.241 224 V C 2.263 178.394 176.094 0.062 0.000 1.129 224 V CA 0.702 63.037 62.300 0.059 0.000 1.128 224 V CB -0.008 31.833 31.823 0.030 0.000 0.849 224 V HN 0.283 nan 8.190 nan 0.000 0.475 225 R N 1.147 121.696 120.500 0.082 0.000 2.100 225 R HA 0.058 4.399 4.340 0.002 0.000 0.220 225 R C 0.973 177.311 176.300 0.062 0.000 1.091 225 R CA 1.359 57.501 56.100 0.070 0.000 0.986 225 R CB 0.117 30.466 30.300 0.081 0.000 0.888 225 R HN 0.581 nan 8.270 nan 0.000 0.444 226 S N -0.938 114.812 115.700 0.084 0.000 2.598 226 S HA 0.236 4.708 4.470 0.002 0.000 0.209 226 S C -2.237 172.379 174.600 0.027 0.000 1.029 226 S CA -0.964 57.245 58.200 0.014 0.000 1.172 226 S CB 1.265 64.426 63.200 -0.065 0.000 1.427 226 S HN -0.031 nan 8.310 nan 0.000 0.418 227 P HA 0.112 nan 4.420 nan 0.000 0.230 227 P C 1.314 178.718 177.300 0.174 0.000 1.158 227 P CA 0.788 64.037 63.100 0.249 0.000 0.769 227 P CB -0.064 31.735 31.700 0.166 0.000 0.807 228 A N 0.080 122.927 122.820 0.047 0.000 2.206 228 A HA -0.014 4.307 4.320 0.002 0.000 0.211 228 A C 2.237 179.790 177.584 -0.051 0.000 1.158 228 A CA 0.446 52.485 52.037 0.003 0.000 0.761 228 A CB -0.883 18.105 19.000 -0.020 0.000 0.801 228 A HN 0.067 nan 8.150 nan 0.000 0.473 229 R N -1.686 118.736 120.500 -0.131 0.000 2.246 229 R HA 0.147 4.488 4.340 0.002 0.000 0.199 229 R C -0.626 175.504 176.300 -0.284 0.000 0.984 229 R CA 0.015 55.948 56.100 -0.278 0.000 1.015 229 R CB 0.025 30.054 30.300 -0.452 0.000 0.930 229 R HN 0.479 nan 8.270 nan 0.000 0.475 230 F N -0.087 119.813 119.950 -0.085 0.000 2.375 230 F HA 0.062 4.590 4.527 0.002 0.000 0.333 230 F C 1.233 176.996 175.800 -0.062 0.000 1.104 230 F CA -0.377 57.583 58.000 -0.067 0.000 1.149 230 F CB 0.958 39.935 39.000 -0.039 0.000 1.190 230 F HN -0.149 nan 8.300 nan 0.000 0.533 231 D N 0.442 120.947 120.400 0.175 0.000 3.013 231 D HA 0.161 4.803 4.640 0.002 0.000 0.256 231 D C -0.733 175.618 176.300 0.084 0.000 1.573 231 D CA 0.676 54.737 54.000 0.102 0.000 1.197 231 D CB 0.247 41.106 40.800 0.099 0.000 1.041 231 D HN 0.091 nan 8.370 nan 0.000 0.304 232 V N 1.592 121.549 119.914 0.071 0.000 2.513 232 V HA 0.550 4.671 4.120 0.002 0.000 0.299 232 V C -0.343 175.745 176.094 -0.010 0.000 1.035 232 V CA -0.792 61.513 62.300 0.009 0.000 0.889 232 V CB 1.881 33.688 31.823 -0.027 0.000 0.988 232 V HN 0.124 nan 8.190 nan 0.000 0.440 233 V N 5.019 124.897 119.914 -0.059 0.000 2.540 233 V HA 0.572 4.693 4.120 0.002 0.000 0.302 233 V C -0.415 175.641 176.094 -0.063 0.000 1.035 233 V CA -0.680 61.572 62.300 -0.080 0.000 0.873 233 V CB 1.987 33.690 31.823 -0.200 0.000 0.992 233 V HN 0.596 nan 8.190 nan 0.000 0.428 234 V N 4.416 124.314 119.914 -0.027 0.000 2.604 234 V HA 0.908 5.029 4.120 0.002 0.000 0.305 234 V C -0.303 175.878 176.094 0.145 0.000 1.043 234 V CA 0.342 62.669 62.300 0.045 0.000 0.888 234 V CB 2.187 34.017 31.823 0.011 0.000 0.995 234 V HN 1.100 nan 8.190 nan 0.000 0.429 235 T N 3.395 118.026 114.554 0.128 0.000 2.739 235 T HA 0.625 4.976 4.350 0.002 0.000 0.303 235 T C 0.233 174.790 174.700 -0.238 0.000 1.389 235 T CA 0.216 62.253 62.100 -0.105 0.000 1.001 235 T CB 1.289 70.102 68.868 -0.092 0.000 1.436 235 T HN 1.191 nan 8.240 nan 0.000 0.500 236 G N 1.386 109.713 108.800 -0.789 0.000 2.583 236 G HA2 0.158 4.119 3.960 0.002 0.000 0.275 236 G HA3 0.158 4.119 3.960 0.002 0.000 0.275 236 G C 0.948 175.770 174.900 -0.130 0.000 1.342 236 G CA 0.064 44.881 45.100 -0.472 0.000 1.030 236 G HN 0.700 nan 8.290 nan 0.000 0.520 237 N N -0.829 117.855 118.700 -0.027 0.000 2.062 237 N HA -0.079 4.662 4.740 0.002 0.000 0.191 237 N C 2.290 177.622 175.510 -0.297 0.000 1.042 237 N CA 1.269 54.264 53.050 -0.091 0.000 0.845 237 N CB -0.312 38.131 38.487 -0.074 0.000 1.024 237 N HN 0.464 nan 8.380 nan 0.000 0.424 238 I N -0.190 120.035 120.570 -0.575 0.000 2.315 238 I HA -0.193 3.979 4.170 0.002 0.000 0.248 238 I C 1.396 177.503 176.117 -0.016 0.000 1.117 238 I CA 0.865 61.897 61.300 -0.446 0.000 1.404 238 I CB -0.094 37.624 38.000 -0.470 0.000 1.071 238 I HN -0.036 nan 8.210 nan 0.000 0.419 239 F N 1.066 120.920 119.950 -0.160 0.000 2.186 239 F HA -0.018 4.510 4.527 0.002 0.000 0.299 239 F C 2.559 178.299 175.800 -0.100 0.000 1.090 239 F CA 1.042 58.966 58.000 -0.128 0.000 1.307 239 F CB -1.765 37.128 39.000 -0.178 0.000 1.019 239 F HN 0.117 nan 8.300 nan 0.000 0.489 240 G N -1.114 107.742 108.800 0.092 0.000 2.511 240 G HA2 -0.203 3.759 3.960 0.002 0.000 0.217 240 G HA3 -0.203 3.759 3.960 0.002 0.000 0.217 240 G C 1.419 176.350 174.900 0.051 0.000 1.133 240 G CA 0.715 45.842 45.100 0.045 0.000 0.792 240 G HN 0.244 nan 8.290 nan 0.000 0.539 241 D N 0.827 121.275 120.400 0.081 0.000 2.097 241 D HA -0.043 4.599 4.640 0.002 0.000 0.197 241 D C 2.523 178.871 176.300 0.080 0.000 0.984 241 D CA 0.516 54.581 54.000 0.109 0.000 0.826 241 D CB -0.137 40.787 40.800 0.208 0.000 0.973 241 D HN 0.340 nan 8.370 nan 0.000 0.460 242 I N 0.093 120.714 120.570 0.084 0.000 2.202 242 I HA -0.215 3.957 4.170 0.002 0.000 0.242 242 I C 2.394 178.516 176.117 0.009 0.000 1.091 242 I CA 0.651 61.982 61.300 0.051 0.000 1.368 242 I CB -0.126 37.908 38.000 0.057 0.000 1.058 242 I HN 0.042 nan 8.210 nan 0.000 0.410 243 L N -0.541 120.677 121.223 -0.007 0.000 2.156 243 L HA -0.128 4.213 4.340 0.002 0.000 0.208 243 L C 2.646 179.483 176.870 -0.056 0.000 1.095 243 L CA 0.756 55.563 54.840 -0.055 0.000 0.770 243 L CB -0.475 41.530 42.059 -0.089 0.000 0.914 243 L HN 0.175 nan 8.230 nan 0.000 0.439 244 S N -0.142 115.542 115.700 -0.028 0.000 2.356 244 S HA -0.184 4.287 4.470 0.002 0.000 0.223 244 S C 1.522 176.113 174.600 -0.014 0.000 1.032 244 S CA 1.449 59.636 58.200 -0.022 0.000 1.005 244 S CB -0.113 63.087 63.200 -0.000 0.000 0.867 244 S HN 0.420 nan 8.310 nan 0.000 0.449 245 D N 0.799 121.198 120.400 -0.001 0.000 2.144 245 D HA -0.026 4.615 4.640 0.002 0.000 0.200 245 D C 1.816 178.113 176.300 -0.006 0.000 0.978 245 D CA 0.433 54.434 54.000 0.003 0.000 0.833 245 D CB -0.322 40.486 40.800 0.014 0.000 0.961 245 D HN 0.236 nan 8.370 nan 0.000 0.470 246 L N 0.850 122.064 121.223 -0.015 0.000 2.044 246 L HA 0.040 4.382 4.340 0.002 0.000 0.205 246 L C 2.026 178.881 176.870 -0.025 0.000 1.075 246 L CA 1.677 56.504 54.840 -0.020 0.000 0.747 246 L CB -0.856 41.184 42.059 -0.031 0.000 0.903 246 L HN -0.042 nan 8.230 nan 0.000 0.435 247 A N -0.939 121.856 122.820 -0.042 0.000 2.015 247 A HA -0.168 4.153 4.320 0.002 0.000 0.219 247 A C 2.447 180.015 177.584 -0.027 0.000 1.163 247 A CA 1.632 53.642 52.037 -0.046 0.000 0.646 247 A CB -1.009 17.943 19.000 -0.080 0.000 0.806 247 A HN 0.669 nan 8.150 nan 0.000 0.448 248 S N 0.076 115.765 115.700 -0.017 0.000 2.453 248 S HA -0.083 4.388 4.470 0.002 0.000 0.231 248 S C 1.652 176.253 174.600 0.002 0.000 1.005 248 S CA 1.255 59.452 58.200 -0.005 0.000 0.949 248 S CB -0.893 62.309 63.200 0.003 0.000 0.774 248 S HN 1.035 nan 8.310 nan 0.000 0.510 249 V N -0.553 119.362 119.914 0.001 0.000 3.306 249 V HA 0.246 4.367 4.120 0.002 0.000 0.264 249 V C 2.067 178.164 176.094 0.005 0.000 1.149 249 V CA 0.622 62.925 62.300 0.006 0.000 1.143 249 V CB -1.044 30.782 31.823 0.005 0.000 0.767 249 V HN 0.475 nan 8.190 nan 0.000 0.476 250 L N 0.292 121.515 121.223 0.000 0.000 2.083 250 L HA -0.017 4.324 4.340 0.002 0.000 0.209 250 L C 0.087 176.958 176.870 0.001 0.000 1.083 250 L CA 1.721 56.562 54.840 0.001 0.000 0.752 250 L CB -1.821 40.236 42.059 -0.003 0.000 0.899 250 L HN 0.395 nan 8.230 nan 0.000 0.433 251 P HA -0.016 nan 4.420 nan 0.000 0.225 251 P C 0.946 178.261 177.300 0.025 0.000 1.156 251 P CA 1.449 64.552 63.100 0.006 0.000 0.787 251 P CB 0.173 31.873 31.700 0.001 0.000 0.802 252 G N -1.556 107.257 108.800 0.022 0.000 2.141 252 G HA2 -0.174 3.787 3.960 0.002 0.000 0.242 252 G HA3 -0.174 3.787 3.960 0.002 0.000 0.242 252 G C 0.145 175.061 174.900 0.028 0.000 0.982 252 G CA 0.062 45.176 45.100 0.024 0.000 0.662 252 G HN 0.577 nan 8.290 nan 0.000 0.527 253 S N -0.712 115.008 115.700 0.034 0.000 2.545 253 S HA 0.468 4.939 4.470 0.002 0.000 0.259 253 S C 0.982 175.610 174.600 0.048 0.000 1.092 253 S CA -0.399 57.823 58.200 0.036 0.000 1.054 253 S CB 0.275 63.498 63.200 0.039 0.000 1.146 253 S HN 0.416 nan 8.310 nan 0.000 0.447 254 L N 3.484 124.734 121.223 0.045 0.000 2.395 254 L HA 0.153 4.494 4.340 0.002 0.000 0.218 254 L C 2.435 179.360 176.870 0.092 0.000 1.130 254 L CA 1.232 56.107 54.840 0.059 0.000 0.826 254 L CB -0.586 41.504 42.059 0.052 0.000 0.941 254 L HN 0.798 nan 8.230 nan 0.000 0.451 255 G N 0.016 108.866 108.800 0.083 0.000 2.598 255 G HA2 -0.083 3.878 3.960 0.002 0.000 0.215 255 G HA3 -0.083 3.878 3.960 0.002 0.000 0.215 255 G C 1.524 176.515 174.900 0.152 0.000 1.131 255 G CA 0.026 45.196 45.100 0.117 0.000 0.785 255 G HN 0.253 nan 8.290 nan 0.000 0.539 256 L N -0.044 121.248 121.223 0.116 0.000 2.492 256 L HA 0.283 4.625 4.340 0.002 0.000 0.223 256 L C 0.620 177.584 176.870 0.156 0.000 1.132 256 L CA 0.039 54.963 54.840 0.140 0.000 0.850 256 L CB -0.205 41.953 42.059 0.165 0.000 0.966 256 L HN 0.120 nan 8.230 nan 0.000 0.454 257 L N 2.276 123.572 121.223 0.122 0.000 2.290 257 L HA 0.309 4.651 4.340 0.002 0.000 0.284 257 L C -2.110 174.799 176.870 0.066 0.000 1.078 257 L CA -1.647 53.246 54.840 0.088 0.000 0.815 257 L CB 0.782 42.876 42.059 0.058 0.000 1.162 257 L HN -0.177 nan 8.230 nan 0.000 0.435 258 P HA 0.365 nan 4.420 nan 0.000 0.287 258 P C -1.112 176.219 177.300 0.052 0.000 1.296 258 P CA -0.681 62.458 63.100 0.066 0.000 0.811 258 P CB 2.037 33.804 31.700 0.111 0.000 1.211 259 S N -1.459 114.275 115.700 0.056 0.000 2.535 259 S HA 0.702 5.173 4.470 0.002 0.000 0.272 259 S C -1.758 172.849 174.600 0.012 0.000 1.149 259 S CA -0.557 57.653 58.200 0.017 0.000 0.888 259 S CB 0.508 63.696 63.200 -0.021 0.000 1.110 259 S HN 0.685 nan 8.310 nan 0.000 0.463 260 A N 2.373 125.157 122.820 -0.060 0.000 2.469 260 A HA 0.926 5.247 4.320 0.002 0.000 0.299 260 A C -0.776 176.615 177.584 -0.322 0.000 1.098 260 A CA -0.688 51.195 52.037 -0.257 0.000 0.737 260 A CB 1.998 20.924 19.000 -0.124 0.000 1.312 260 A HN 0.850 nan 8.150 nan 0.000 0.414 261 S N 0.549 115.969 115.700 -0.466 0.000 2.614 261 S HA 0.677 5.148 4.470 0.002 0.000 0.288 261 S C -0.867 173.475 174.600 -0.430 0.000 1.137 261 S CA -0.409 57.572 58.200 -0.363 0.000 0.992 261 S CB 0.844 63.877 63.200 -0.279 0.000 1.026 261 S HN 0.570 nan 8.310 nan 0.000 0.486 262 L N 1.933 122.908 121.223 -0.415 0.000 2.323 262 L HA 0.997 5.338 4.340 0.002 0.000 0.265 262 L C 0.625 177.074 176.870 -0.703 0.000 1.012 262 L CA -0.770 53.801 54.840 -0.448 0.000 0.820 262 L CB 2.076 43.922 42.059 -0.356 0.000 1.334 262 L HN 0.864 nan 8.230 nan 0.000 0.427 263 G N 0.311 108.714 108.800 -0.663 0.000 2.474 263 G HA2 0.196 4.157 3.960 0.002 0.000 0.234 263 G HA3 0.196 4.157 3.960 0.002 0.000 0.234 263 G C -0.149 174.616 174.900 -0.226 0.000 1.204 263 G CA -0.553 44.066 45.100 -0.802 0.000 0.939 263 G HN 0.442 nan 8.290 nan 0.000 0.491 264 R N -0.036 120.461 120.500 -0.006 0.000 2.173 264 R HA 0.185 4.527 4.340 0.002 0.000 0.208 264 R C 1.611 177.908 176.300 -0.004 0.000 1.035 264 R CA 0.870 57.005 56.100 0.058 0.000 1.004 264 R CB 0.112 30.475 30.300 0.105 0.000 0.917 264 R HN 0.480 nan 8.270 nan 0.000 0.462 265 G N 0.111 108.887 108.800 -0.041 0.000 2.695 265 G HA2 0.111 4.073 3.960 0.002 0.000 0.213 265 G HA3 0.111 4.073 3.960 0.002 0.000 0.213 265 G C -0.560 174.300 174.900 -0.067 0.000 1.406 265 G CA -0.390 44.685 45.100 -0.042 0.000 1.049 265 G HN -0.043 nan 8.290 nan 0.000 0.573 266 T N 3.152 117.669 114.554 -0.061 0.000 2.799 266 T HA 0.359 4.711 4.350 0.002 0.000 0.296 266 T C -2.129 172.500 174.700 -0.119 0.000 0.947 266 T CA -0.461 61.601 62.100 -0.064 0.000 1.141 266 T CB 1.312 70.157 68.868 -0.038 0.000 0.891 266 T HN 0.262 nan 8.240 nan 0.000 0.533 267 P HA 0.287 nan 4.420 nan 0.000 0.275 267 P C -0.920 176.141 177.300 -0.397 0.000 1.228 267 P CA -0.395 62.525 63.100 -0.301 0.000 0.786 267 P CB 0.757 32.314 31.700 -0.239 0.000 0.927 268 V N 3.602 123.141 119.914 -0.625 0.000 2.487 268 V HA 0.400 4.521 4.120 0.002 0.000 0.298 268 V C -0.386 175.268 176.094 -0.734 0.000 1.028 268 V CA -0.305 61.703 62.300 -0.486 0.000 0.860 268 V CB 0.874 32.505 31.823 -0.320 0.000 0.991 268 V HN 0.341 nan 8.190 nan 0.000 0.427 269 F N 3.594 123.511 119.950 -0.054 0.000 2.493 269 F HA 0.689 5.217 4.527 0.003 0.000 0.329 269 F C 0.251 176.029 175.800 -0.036 0.000 1.126 269 F CA -0.497 57.486 58.000 -0.029 0.000 0.937 269 F CB 1.809 40.814 39.000 0.008 0.000 1.146 269 F HN 0.624 nan 8.300 nan 0.000 0.442 270 E N 3.686 123.928 120.200 0.070 0.000 2.372 270 E HA 0.499 4.850 4.350 0.002 0.000 0.279 270 E C -3.373 173.207 176.600 -0.032 0.000 0.946 270 E CA -2.515 53.889 56.400 0.006 0.000 0.769 270 E CB 2.951 32.627 29.700 -0.040 0.000 1.230 270 E HN 0.129 nan 8.360 nan 0.000 0.442 271 P HA -0.008 nan 4.420 nan 0.000 0.272 271 P C 0.790 177.935 177.300 -0.259 0.000 1.223 271 P CA -0.407 62.544 63.100 -0.249 0.000 0.784 271 P CB 1.356 32.706 31.700 -0.584 0.000 0.923 272 V N 0.976 120.783 119.914 -0.178 0.000 2.591 272 V HA -0.124 3.997 4.120 0.002 0.000 0.249 272 V C 1.393 177.454 176.094 -0.055 0.000 1.053 272 V CA 1.414 63.665 62.300 -0.081 0.000 1.068 272 V CB -1.861 29.956 31.823 -0.009 0.000 0.689 272 V HN 0.733 nan 8.190 nan 0.000 0.462 273 H N 0.093 119.182 119.070 0.031 0.000 2.801 273 H HA 0.485 5.042 4.556 0.002 0.000 0.377 273 H C 0.590 175.937 175.328 0.033 0.000 1.304 273 H CA 0.065 56.130 56.048 0.028 0.000 1.451 273 H CB -0.073 29.703 29.762 0.023 0.000 1.474 273 H HN 0.133 nan 8.280 nan 0.000 0.620 274 G N -0.625 108.345 108.800 0.284 0.000 2.532 274 G HA2 0.235 4.196 3.960 0.002 0.000 0.291 274 G HA3 0.235 4.196 3.960 0.002 0.000 0.291 274 G C 0.624 175.667 174.900 0.238 0.000 1.349 274 G CA -0.382 44.839 45.100 0.202 0.000 1.038 274 G HN 0.618 nan 8.290 nan 0.000 0.518 275 S N 0.053 115.848 115.700 0.159 0.000 2.399 275 S HA 0.073 4.544 4.470 0.002 0.000 0.231 275 S C 1.817 176.477 174.600 0.099 0.000 1.022 275 S CA 1.233 59.519 58.200 0.144 0.000 0.983 275 S CB -0.470 62.822 63.200 0.153 0.000 0.803 275 S HN 1.833 nan 8.310 nan 0.000 0.480 276 A N 1.465 124.327 122.820 0.069 0.000 2.261 276 A HA -0.143 4.178 4.320 0.002 0.000 0.282 276 A C -1.055 176.548 177.584 0.031 0.000 1.403 276 A CA 0.652 52.705 52.037 0.028 0.000 0.753 276 A CB -1.460 17.527 19.000 -0.021 0.000 1.125 276 A HN 0.391 nan 8.150 nan 0.000 0.358 277 P HA -0.155 nan 4.420 nan 0.000 0.217 277 P C 1.271 178.586 177.300 0.025 0.000 1.150 277 P CA 1.248 64.379 63.100 0.051 0.000 0.832 277 P CB -0.140 31.593 31.700 0.055 0.000 0.787 278 D N 0.801 121.208 120.400 0.012 0.000 2.220 278 D HA -0.206 4.435 4.640 0.002 0.000 0.198 278 D C 1.586 177.887 176.300 0.002 0.000 1.001 278 D CA 1.419 55.420 54.000 0.002 0.000 0.875 278 D CB -0.751 40.047 40.800 -0.003 0.000 0.921 278 D HN 0.362 nan 8.370 nan 0.000 0.454 279 I N -3.393 117.178 120.570 0.002 0.000 4.025 279 I HA 0.429 4.600 4.170 0.002 0.000 0.336 279 I C 0.684 176.805 176.117 0.007 0.000 1.390 279 I CA -0.704 60.595 61.300 -0.002 0.000 1.099 279 I CB 0.390 38.381 38.000 -0.016 0.000 1.049 279 I HN -0.156 nan 8.210 nan 0.000 0.394 280 A N 1.980 124.812 122.820 0.020 0.000 2.537 280 A HA 0.431 4.752 4.320 0.002 0.000 0.260 280 A C 1.496 179.098 177.584 0.030 0.000 1.082 280 A CA 0.822 52.879 52.037 0.034 0.000 0.765 280 A CB -0.893 18.139 19.000 0.053 0.000 1.019 280 A HN 1.199 nan 8.150 nan 0.000 0.507 281 G N 2.297 111.115 108.800 0.029 0.000 2.175 281 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 281 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 281 G C 0.824 175.736 174.900 0.020 0.000 0.982 281 G CA 0.612 45.728 45.100 0.027 0.000 0.641 281 G HN 0.738 nan 8.290 nan 0.000 0.527 282 K N 0.075 120.483 120.400 0.014 0.000 2.361 282 K HA 0.367 4.688 4.320 0.002 0.000 0.196 282 K C 1.842 178.448 176.600 0.010 0.000 1.039 282 K CA 0.598 56.891 56.287 0.010 0.000 1.001 282 K CB 0.132 32.633 32.500 0.003 0.000 0.795 282 K HN 1.302 nan 8.250 nan 0.000 0.495 283 G N 2.409 111.217 108.800 0.013 0.000 2.160 283 G HA2 -0.229 3.732 3.960 0.002 0.000 0.244 283 G HA3 -0.229 3.732 3.960 0.002 0.000 0.244 283 G C 0.551 175.457 174.900 0.010 0.000 1.022 283 G CA 0.565 45.675 45.100 0.016 0.000 0.741 283 G HN 0.468 nan 8.290 nan 0.000 0.508 284 I N -3.052 117.516 120.570 -0.003 0.000 4.227 284 I HA 0.735 4.906 4.170 0.002 0.000 0.334 284 I C 1.343 177.434 176.117 -0.044 0.000 1.341 284 I CA 0.137 61.427 61.300 -0.017 0.000 1.123 284 I CB 0.354 38.342 38.000 -0.019 0.000 1.097 284 I HN 0.412 nan 8.210 nan 0.000 0.399 285 A N 2.484 125.278 122.820 -0.043 0.000 2.567 285 A HA -0.012 4.309 4.320 0.002 0.000 0.240 285 A C 0.134 177.656 177.584 -0.103 0.000 1.053 285 A CA 0.253 52.243 52.037 -0.078 0.000 0.755 285 A CB -0.425 18.543 19.000 -0.053 0.000 0.978 285 A HN 0.667 nan 8.150 nan 0.000 0.507 286 N N 3.216 121.815 118.700 -0.169 0.000 2.420 286 N HA 0.237 4.978 4.740 0.002 0.000 0.262 286 N C -1.657 173.762 175.510 -0.153 0.000 1.144 286 N CA -1.586 51.321 53.050 -0.237 0.000 0.952 286 N CB 0.899 39.226 38.487 -0.266 0.000 1.081 286 N HN 0.412 nan 8.380 nan 0.000 0.480 287 P HA 0.059 nan 4.420 nan 0.000 0.255 287 P C 0.761 178.123 177.300 0.103 0.000 1.248 287 P CA 0.235 63.370 63.100 0.057 0.000 0.807 287 P CB 0.419 32.201 31.700 0.138 0.000 1.150 288 T N 0.821 115.375 114.554 -0.000 0.000 2.665 288 T HA -0.174 4.178 4.350 0.002 0.000 0.268 288 T C 1.983 176.767 174.700 0.140 0.000 1.035 288 T CA 2.121 64.277 62.100 0.094 0.000 1.151 288 T CB -0.660 68.192 68.868 -0.027 0.000 0.862 288 T HN 0.126 nan 8.240 nan 0.000 0.438 289 A N 1.053 123.966 122.820 0.154 0.000 1.972 289 A HA 0.203 4.524 4.320 0.002 0.000 0.219 289 A C 2.572 180.223 177.584 0.112 0.000 1.169 289 A CA 1.769 53.895 52.037 0.148 0.000 0.635 289 A CB -0.888 18.213 19.000 0.168 0.000 0.810 289 A HN 0.519 nan 8.150 nan 0.000 0.446 290 A N -0.149 122.750 122.820 0.132 0.000 1.897 290 A HA 0.037 4.358 4.320 0.002 0.000 0.215 290 A C 2.073 179.709 177.584 0.087 0.000 1.181 290 A CA 1.285 53.381 52.037 0.098 0.000 0.620 290 A CB -0.489 18.578 19.000 0.113 0.000 0.821 290 A HN 0.465 nan 8.150 nan 0.000 0.443 291 I N -0.363 120.270 120.570 0.104 0.000 2.315 291 I HA -0.209 3.962 4.170 0.002 0.000 0.248 291 I C 2.123 178.286 176.117 0.076 0.000 1.117 291 I CA 0.997 62.348 61.300 0.084 0.000 1.404 291 I CB -0.201 37.867 38.000 0.114 0.000 1.071 291 I HN 0.265 nan 8.210 nan 0.000 0.419 292 L N -0.452 120.833 121.223 0.104 0.000 2.313 292 L HA -0.080 4.261 4.340 0.002 0.000 0.214 292 L C 2.551 179.482 176.870 0.102 0.000 1.119 292 L CA 0.519 55.428 54.840 0.114 0.000 0.809 292 L CB -0.320 41.839 42.059 0.166 0.000 0.933 292 L HN 0.136 nan 8.230 nan 0.000 0.449 293 S N 0.239 115.998 115.700 0.099 0.000 2.368 293 S HA -0.166 4.305 4.470 0.002 0.000 0.225 293 S C 2.228 176.851 174.600 0.038 0.000 1.030 293 S CA 1.281 59.552 58.200 0.118 0.000 0.999 293 S CB -0.165 63.108 63.200 0.122 0.000 0.844 293 S HN 0.512 nan 8.310 nan 0.000 0.459 294 A N 1.498 124.323 122.820 0.009 0.000 1.902 294 A HA 0.124 4.446 4.320 0.002 0.000 0.217 294 A C 2.341 179.873 177.584 -0.086 0.000 1.181 294 A CA 1.654 53.661 52.037 -0.050 0.000 0.623 294 A CB -1.033 17.951 19.000 -0.026 0.000 0.818 294 A HN 0.510 nan 8.150 nan 0.000 0.443 295 A N -0.719 122.079 122.820 -0.037 0.000 1.933 295 A HA -0.129 4.193 4.320 0.002 0.000 0.218 295 A C 2.242 179.776 177.584 -0.083 0.000 1.175 295 A CA 1.772 53.785 52.037 -0.039 0.000 0.628 295 A CB -0.517 18.490 19.000 0.013 0.000 0.814 295 A HN 0.523 nan 8.150 nan 0.000 0.444 296 M N -1.553 118.013 119.600 -0.058 0.000 2.213 296 M HA -0.121 4.360 4.480 0.002 0.000 0.263 296 M C 2.405 178.473 176.300 -0.388 0.000 1.062 296 M CA 1.749 57.041 55.300 -0.015 0.000 1.105 296 M CB -0.253 32.507 32.600 0.266 0.000 1.385 296 M HN 0.643 nan 8.290 nan 0.000 0.417 297 M N 0.282 119.381 119.600 -0.835 0.000 2.132 297 M HA -0.195 4.287 4.480 0.002 0.000 0.263 297 M C 1.888 177.950 176.300 -0.395 0.000 1.065 297 M CA 1.577 56.091 55.300 -1.310 0.000 1.122 297 M CB -0.033 32.061 32.600 -0.843 0.000 1.365 297 M HN 0.233 nan 8.290 nan 0.000 0.411 298 L N -0.069 121.063 121.223 -0.151 0.000 2.012 298 L HA -0.245 4.097 4.340 0.002 0.000 0.210 298 L C 2.479 179.334 176.870 -0.026 0.000 1.073 298 L CA 1.906 56.764 54.840 0.031 0.000 0.748 298 L CB -0.801 41.246 42.059 -0.020 0.000 0.891 298 L HN 0.451 nan 8.230 nan 0.000 0.431 299 E N -0.537 119.565 120.200 -0.163 0.000 2.046 299 E HA -0.208 4.143 4.350 0.002 0.000 0.190 299 E C 1.995 178.438 176.600 -0.263 0.000 0.982 299 E CA 1.425 57.670 56.400 -0.258 0.000 0.800 299 E CB 0.040 29.471 29.700 -0.449 0.000 0.756 299 E HN 0.586 nan 8.360 nan 0.000 0.449 300 H N -1.191 117.867 119.070 -0.019 0.000 2.451 300 H HA 0.281 4.838 4.556 0.002 0.000 0.294 300 H C 1.721 177.047 175.328 -0.003 0.000 1.028 300 H CA 0.718 56.796 56.048 0.050 0.000 1.349 300 H CB 0.386 30.268 29.762 0.201 0.000 1.444 300 H HN 0.249 nan 8.280 nan 0.000 0.538 301 A N 0.126 122.922 122.820 -0.040 0.000 1.935 301 A HA 0.002 4.323 4.320 0.002 0.000 0.214 301 A C 1.031 178.165 177.584 -0.750 0.000 1.178 301 A CA 1.046 52.859 52.037 -0.374 0.000 0.640 301 A CB -0.133 18.538 19.000 -0.549 0.000 0.825 301 A HN 0.311 nan 8.150 nan 0.000 0.447 302 F N -1.742 118.207 119.950 -0.001 0.000 2.728 302 F HA 0.396 4.925 4.527 0.002 0.000 0.314 302 F C 1.708 177.504 175.800 -0.007 0.000 1.094 302 F CA 0.169 58.166 58.000 -0.004 0.000 1.217 302 F CB 0.390 39.375 39.000 -0.025 0.000 1.056 302 F HN 0.317 nan 8.300 nan 0.000 0.577 303 G N 1.199 110.040 108.800 0.068 0.000 2.148 303 G HA2 -0.307 3.654 3.960 0.002 0.000 0.254 303 G HA3 -0.307 3.654 3.960 0.002 0.000 0.254 303 G C 0.338 175.261 174.900 0.040 0.000 0.981 303 G CA 0.075 45.200 45.100 0.043 0.000 0.670 303 G HN 0.316 nan 8.290 nan 0.000 0.528 304 L N 1.504 122.759 121.223 0.053 0.000 2.583 304 L HA 0.229 4.571 4.340 0.002 0.000 0.239 304 L C 2.132 178.999 176.870 -0.006 0.000 1.347 304 L CA -0.695 54.163 54.840 0.030 0.000 1.246 304 L CB 0.311 42.393 42.059 0.038 0.000 1.496 304 L HN 0.058 nan 8.230 nan 0.000 0.413 305 V N 0.130 120.035 119.914 -0.015 0.000 2.332 305 V HA -0.276 3.845 4.120 0.002 0.000 0.248 305 V C 2.492 178.576 176.094 -0.017 0.000 1.055 305 V CA 2.100 64.381 62.300 -0.032 0.000 1.038 305 V CB -0.325 31.485 31.823 -0.021 0.000 0.651 305 V HN 0.804 nan 8.190 nan 0.000 0.450 306 E N -0.018 120.179 120.200 -0.005 0.000 2.150 306 E HA -0.175 4.177 4.350 0.002 0.000 0.193 306 E C 2.191 178.790 176.600 -0.003 0.000 0.985 306 E CA 1.115 57.515 56.400 -0.000 0.000 0.814 306 E CB -0.024 29.678 29.700 0.003 0.000 0.752 306 E HN 0.592 nan 8.360 nan 0.000 0.466 307 L N 0.372 121.590 121.223 -0.007 0.000 2.072 307 L HA -0.070 4.272 4.340 0.002 0.000 0.205 307 L C 2.776 179.639 176.870 -0.013 0.000 1.079 307 L CA 0.888 55.721 54.840 -0.011 0.000 0.752 307 L CB -0.535 41.514 42.059 -0.016 0.000 0.906 307 L HN 0.159 nan 8.230 nan 0.000 0.436 308 A N 0.232 123.039 122.820 -0.021 0.000 1.917 308 A HA -0.225 4.097 4.320 0.002 0.000 0.219 308 A C 2.354 179.938 177.584 0.000 0.000 1.182 308 A CA 1.547 53.570 52.037 -0.024 0.000 0.633 308 A CB -0.460 18.506 19.000 -0.057 0.000 0.819 308 A HN 0.324 nan 8.150 nan 0.000 0.448 309 R N -0.598 119.904 120.500 0.003 0.000 2.115 309 R HA -0.039 4.302 4.340 0.002 0.000 0.226 309 R C 2.132 178.445 176.300 0.022 0.000 1.100 309 R CA 1.259 57.372 56.100 0.021 0.000 0.980 309 R CB -0.377 29.934 30.300 0.018 0.000 0.875 309 R HN 0.558 nan 8.270 nan 0.000 0.445 310 K N 0.693 121.099 120.400 0.010 0.000 2.057 310 K HA -0.073 4.249 4.320 0.002 0.000 0.207 310 K C 2.065 178.665 176.600 0.001 0.000 1.049 310 K CA 1.037 57.328 56.287 0.006 0.000 0.931 310 K CB 0.092 32.593 32.500 0.001 0.000 0.714 310 K HN -0.053 nan 8.250 nan 0.000 0.440 311 V N 1.373 121.287 119.914 0.000 0.000 2.358 311 V HA -0.220 3.901 4.120 0.002 0.000 0.246 311 V C 1.834 177.929 176.094 0.001 0.000 1.047 311 V CA 1.758 64.055 62.300 -0.005 0.000 1.035 311 V CB -0.383 31.438 31.823 -0.002 0.000 0.658 311 V HN 0.352 nan 8.190 nan 0.000 0.452 312 E N 0.017 120.238 120.200 0.035 0.000 2.110 312 E HA -0.227 4.124 4.350 0.002 0.000 0.193 312 E C 1.905 178.525 176.600 0.033 0.000 0.988 312 E CA 1.450 57.899 56.400 0.083 0.000 0.804 312 E CB -0.149 29.648 29.700 0.162 0.000 0.745 312 E HN 0.621 nan 8.360 nan 0.000 0.458 313 D N 0.339 120.747 120.400 0.013 0.000 2.149 313 D HA -0.090 4.552 4.640 0.002 0.000 0.201 313 D C 1.876 178.101 176.300 -0.124 0.000 0.972 313 D CA 1.109 55.091 54.000 -0.030 0.000 0.835 313 D CB -0.266 40.528 40.800 -0.011 0.000 0.966 313 D HN 0.155 nan 8.370 nan 0.000 0.476 314 A N 0.931 123.690 122.820 -0.102 0.000 1.902 314 A HA -0.143 4.178 4.320 0.002 0.000 0.217 314 A C 2.403 179.845 177.584 -0.237 0.000 1.181 314 A CA 1.896 53.853 52.037 -0.135 0.000 0.623 314 A CB -0.787 18.185 19.000 -0.047 0.000 0.818 314 A HN 0.239 nan 8.150 nan 0.000 0.443 315 V N -1.725 118.059 119.914 -0.217 0.000 2.591 315 V HA 0.097 4.218 4.120 0.002 0.000 0.249 315 V C 2.417 178.272 176.094 -0.399 0.000 1.053 315 V CA 1.762 63.905 62.300 -0.261 0.000 1.068 315 V CB -0.834 30.915 31.823 -0.123 0.000 0.689 315 V HN 0.548 nan 8.190 nan 0.000 0.462 316 A N 0.702 123.222 122.820 -0.501 0.000 1.883 316 A HA -0.222 4.099 4.320 0.002 0.000 0.217 316 A C 2.294 179.711 177.584 -0.279 0.000 1.186 316 A CA 2.357 54.092 52.037 -0.503 0.000 0.624 316 A CB -0.609 18.284 19.000 -0.178 0.000 0.822 316 A HN 0.639 nan 8.150 nan 0.000 0.444 317 K N -0.533 119.681 120.400 -0.310 0.000 2.025 317 K HA 0.019 4.341 4.320 0.002 0.000 0.207 317 K C 2.340 178.759 176.600 -0.301 0.000 1.049 317 K CA 1.008 57.072 56.287 -0.371 0.000 0.933 317 K CB -0.337 31.716 32.500 -0.745 0.000 0.714 317 K HN 0.421 nan 8.250 nan 0.000 0.438 318 A N 1.437 124.062 122.820 -0.325 0.000 1.940 318 A HA -0.157 4.164 4.320 0.002 0.000 0.219 318 A C 2.086 179.670 177.584 -0.001 0.000 1.176 318 A CA 1.350 53.233 52.037 -0.257 0.000 0.631 318 A CB -0.665 17.953 19.000 -0.636 0.000 0.814 318 A HN 0.181 nan 8.150 nan 0.000 0.446 319 L N -0.923 120.338 121.223 0.063 0.000 2.201 319 L HA -0.120 4.222 4.340 0.002 0.000 0.212 319 L C 2.412 179.329 176.870 0.079 0.000 1.105 319 L CA 0.723 55.661 54.840 0.164 0.000 0.775 319 L CB -0.284 41.788 42.059 0.022 0.000 0.913 319 L HN 0.391 nan 8.230 nan 0.000 0.440 320 L N -0.687 120.546 121.223 0.017 0.000 2.127 320 L HA -0.112 4.229 4.340 0.002 0.000 0.203 320 L C 2.566 179.453 176.870 0.029 0.000 1.080 320 L CA 1.089 55.940 54.840 0.018 0.000 0.768 320 L CB -0.276 41.780 42.059 -0.006 0.000 0.924 320 L HN 0.360 nan 8.230 nan 0.000 0.444 321 E N -0.468 119.747 120.200 0.024 0.000 2.216 321 E HA -0.055 4.296 4.350 0.002 0.000 0.192 321 E C 0.597 177.230 176.600 0.056 0.000 0.973 321 E CA 0.940 57.364 56.400 0.039 0.000 0.851 321 E CB 0.061 29.790 29.700 0.050 0.000 0.804 321 E HN 0.322 nan 8.360 nan 0.000 0.477 322 T N 0.400 115.003 114.554 0.082 0.000 3.401 322 T HA 0.380 4.731 4.350 0.002 0.000 0.341 322 T C -2.885 171.948 174.700 0.222 0.000 1.674 322 T CA -2.355 59.819 62.100 0.125 0.000 1.600 322 T CB 0.867 69.802 68.868 0.112 0.000 0.974 322 T HN -0.166 nan 8.240 nan 0.000 0.672 323 P HA 0.250 nan 4.420 nan 0.000 0.265 323 P C -2.522 174.809 177.300 0.053 0.000 1.193 323 P CA -0.994 62.166 63.100 0.101 0.000 0.765 323 P CB -0.211 31.520 31.700 0.051 0.000 0.823 324 P HA 0.091 nan 4.420 nan 0.000 0.272 324 P C -1.711 175.544 177.300 -0.074 0.000 1.240 324 P CA -1.566 61.457 63.100 -0.128 0.000 0.791 324 P CB -0.593 30.909 31.700 -0.331 0.000 0.978 325 P HA -0.207 nan 4.420 nan 0.000 0.217 325 P C 0.712 177.987 177.300 -0.040 0.000 1.148 325 P CA 1.698 64.775 63.100 -0.038 0.000 0.828 325 P CB -0.302 31.376 31.700 -0.036 0.000 0.783 326 D N -1.124 119.240 120.400 -0.060 0.000 2.349 326 D HA -0.027 4.614 4.640 0.002 0.000 0.224 326 D C 1.123 177.401 176.300 -0.037 0.000 1.029 326 D CA 0.250 54.221 54.000 -0.050 0.000 0.879 326 D CB -0.396 40.366 40.800 -0.064 0.000 0.906 326 D HN 0.201 nan 8.370 nan 0.000 0.528 327 L N -0.185 121.016 121.223 -0.037 0.000 2.965 327 L HA 0.372 4.714 4.340 0.002 0.000 0.254 327 L C 1.465 178.334 176.870 -0.003 0.000 1.220 327 L CA 0.267 55.098 54.840 -0.014 0.000 1.023 327 L CB 0.734 42.786 42.059 -0.012 0.000 1.355 327 L HN 0.231 nan 8.230 nan 0.000 0.545 328 G N -1.408 107.388 108.800 -0.007 0.000 2.157 328 G HA2 -0.218 3.743 3.960 0.002 0.000 0.248 328 G HA3 -0.218 3.743 3.960 0.002 0.000 0.248 328 G C 0.592 175.494 174.900 0.004 0.000 0.979 328 G CA -0.032 45.068 45.100 -0.000 0.000 0.650 328 G HN 0.615 nan 8.290 nan 0.000 0.529 329 G N -0.915 107.886 108.800 0.002 0.000 2.671 329 G HA2 0.717 4.679 3.960 0.002 0.000 0.275 329 G HA3 0.717 4.679 3.960 0.002 0.000 0.275 329 G C 0.890 175.795 174.900 0.009 0.000 1.368 329 G CA 0.775 45.882 45.100 0.013 0.000 1.044 329 G HN 1.305 nan 8.290 nan 0.000 0.543 330 S N -1.915 113.797 115.700 0.020 0.000 2.787 330 S HA 0.493 4.965 4.470 0.002 0.000 0.255 330 S C 0.788 175.404 174.600 0.027 0.000 1.051 330 S CA 0.520 58.730 58.200 0.017 0.000 1.124 330 S CB 0.413 63.624 63.200 0.018 0.000 1.104 330 S HN 1.106 nan 8.310 nan 0.000 0.623 331 A N 1.927 124.774 122.820 0.046 0.000 2.484 331 A HA 0.635 4.956 4.320 0.002 0.000 0.268 331 A C 0.962 178.579 177.584 0.054 0.000 1.114 331 A CA 0.135 52.218 52.037 0.078 0.000 0.780 331 A CB -0.515 18.581 19.000 0.160 0.000 1.061 331 A HN 0.583 nan 8.150 nan 0.000 0.505 332 G N 1.685 110.516 108.800 0.052 0.000 2.653 332 G HA2 0.348 4.309 3.960 0.002 0.000 0.265 332 G HA3 0.348 4.309 3.960 0.002 0.000 0.265 332 G C 1.000 175.942 174.900 0.071 0.000 1.237 332 G CA 0.408 45.531 45.100 0.038 0.000 0.946 332 G HN 0.638 nan 8.290 nan 0.000 0.522 333 T N -0.254 114.331 114.554 0.051 0.000 2.665 333 T HA -0.174 4.177 4.350 0.002 0.000 0.268 333 T C 2.163 176.936 174.700 0.123 0.000 1.035 333 T CA 1.932 64.078 62.100 0.077 0.000 1.151 333 T CB -0.183 68.714 68.868 0.049 0.000 0.862 333 T HN 0.551 nan 8.240 nan 0.000 0.438 334 E N 1.229 121.479 120.200 0.083 0.000 2.106 334 E HA 0.050 4.401 4.350 0.002 0.000 0.192 334 E C 2.192 178.835 176.600 0.072 0.000 0.984 334 E CA 1.170 57.612 56.400 0.069 0.000 0.806 334 E CB -0.552 29.174 29.700 0.044 0.000 0.750 334 E HN 0.458 nan 8.360 nan 0.000 0.458 335 A N -0.313 122.558 122.820 0.085 0.000 1.929 335 A HA -0.080 4.241 4.320 0.002 0.000 0.216 335 A C 2.144 179.782 177.584 0.091 0.000 1.176 335 A CA 1.154 53.234 52.037 0.072 0.000 0.628 335 A CB -0.850 18.193 19.000 0.072 0.000 0.816 335 A HN 0.417 nan 8.150 nan 0.000 0.444 336 F N 1.540 121.491 119.950 0.002 0.000 2.075 336 F HA -0.155 4.374 4.527 0.003 0.000 0.297 336 F C 2.505 178.307 175.800 0.003 0.000 1.113 336 F CA 2.332 60.332 58.000 0.001 0.000 1.218 336 F CB -0.721 38.276 39.000 -0.005 0.000 0.984 336 F HN 0.213 nan 8.300 nan 0.000 0.472 337 T N 0.617 115.219 114.554 0.081 0.000 2.720 337 T HA -0.227 4.124 4.350 0.002 0.000 0.268 337 T C 2.179 176.826 174.700 -0.089 0.000 1.037 337 T CA 1.461 63.554 62.100 -0.011 0.000 1.144 337 T CB -0.891 68.013 68.868 0.060 0.000 0.864 337 T HN 0.380 nan 8.240 nan 0.000 0.444 338 A N 1.304 124.090 122.820 -0.057 0.000 1.930 338 A HA -0.105 4.217 4.320 0.002 0.000 0.217 338 A C 2.565 180.089 177.584 -0.101 0.000 1.175 338 A CA 1.943 53.943 52.037 -0.061 0.000 0.627 338 A CB -1.164 17.817 19.000 -0.033 0.000 0.815 338 A HN 0.483 nan 8.150 nan 0.000 0.443 339 T N -0.216 114.255 114.554 -0.139 0.000 2.746 339 T HA -0.111 4.240 4.350 0.002 0.000 0.267 339 T C 1.882 176.526 174.700 -0.093 0.000 1.039 339 T CA 1.499 63.521 62.100 -0.131 0.000 1.142 339 T CB -0.447 68.325 68.868 -0.160 0.000 0.866 339 T HN 0.169 nan 8.240 nan 0.000 0.444 340 V N 1.789 121.560 119.914 -0.239 0.000 2.255 340 V HA -0.160 3.961 4.120 0.002 0.000 0.247 340 V C 2.524 178.580 176.094 -0.064 0.000 1.051 340 V CA 1.599 63.796 62.300 -0.172 0.000 1.018 340 V CB -0.789 30.890 31.823 -0.239 0.000 0.641 340 V HN 0.448 nan 8.190 nan 0.000 0.445 341 L N -0.710 120.465 121.223 -0.080 0.000 2.079 341 L HA -0.217 4.125 4.340 0.002 0.000 0.210 341 L C 2.769 179.593 176.870 -0.076 0.000 1.081 341 L CA 1.630 56.433 54.840 -0.061 0.000 0.752 341 L CB -0.639 41.386 42.059 -0.056 0.000 0.896 341 L HN 0.251 nan 8.230 nan 0.000 0.433 342 R N -0.989 119.438 120.500 -0.122 0.000 2.105 342 R HA -0.148 4.193 4.340 0.002 0.000 0.239 342 R C 2.178 178.313 176.300 -0.275 0.000 1.135 342 R CA 1.195 57.164 56.100 -0.219 0.000 0.967 342 R CB -0.247 29.863 30.300 -0.317 0.000 0.861 342 R HN 0.497 nan 8.270 nan 0.000 0.442 343 H N -0.879 118.142 119.070 -0.081 0.000 2.544 343 H HA 0.014 4.569 4.556 -0.001 0.000 0.269 343 H C 1.659 176.952 175.328 -0.059 0.000 0.970 343 H CA 0.396 56.402 56.048 -0.070 0.000 1.219 343 H CB 0.420 30.131 29.762 -0.085 0.000 1.421 343 H HN 0.068 nan 8.280 nan 0.000 0.555 344 L N 1.055 122.298 121.223 0.033 0.000 2.201 344 L HA 0.072 4.414 4.340 0.002 0.000 0.212 344 L C 1.478 178.342 176.870 -0.011 0.000 1.105 344 L CA 0.604 55.446 54.840 0.003 0.000 0.775 344 L CB -0.902 41.147 42.059 -0.015 0.000 0.913 344 L HN 0.071 nan 8.230 nan 0.000 0.440 345 A N 0.000 122.802 122.820 -0.030 0.000 2.254 345 A HA 0.000 4.321 4.320 0.002 0.000 0.244 345 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 345 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486