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 3eex_1_A DATA FIRST_RESID 27 DATA SEQUENCE KNSVSVDLPG SMKVLVSKSS NADGKYDLIA TVDALELSGT SDKNNGSGVL DATA SEQUENCE EGVKADASKV KLTISDDLGQ TTLEVFKSDG STLVSKKVTS KDKSSTFELF DATA SEQUENCE NEKGELSFKL ITRADKSSTF ELFNEKGELS FKLITRADKS STFELFNEKG DATA SEQUENCE ELSFKLITRA DKSSTFELFN EKGELSFKLI TRADGTRLEY TGIKSDGSGK DATA SEQUENCE AKEVLKGYVL EGTLTAEKTT LVVKEGTVTL SKNISKSGEV SVELNDTDSS DATA SEQUENCE AATKKTAAWN SGTSTLTITV NSKKTKDLVF TSSNTITVQQ YDSNGTSLEG DATA SEQUENCE SAVEITKLDE IKNALK 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.612 176.600 0.019 0.000 0.988 27 K CA 0.000 56.296 56.287 0.014 0.000 0.838 27 K CB 0.000 32.507 32.500 0.012 0.000 1.064 28 N N -0.432 118.279 118.700 0.020 0.000 2.242 28 N HA 0.459 5.195 4.740 -0.007 0.000 0.292 28 N C -1.556 173.967 175.510 0.023 0.000 1.125 28 N CA -0.786 52.278 53.050 0.023 0.000 0.783 28 N CB 2.162 40.661 38.487 0.020 0.000 1.558 28 N HN -0.099 nan 8.380 nan 0.000 0.472 29 S N 0.668 116.384 115.700 0.026 0.000 2.612 29 S HA 0.389 4.855 4.470 -0.007 0.000 0.167 29 S C -1.475 173.137 174.600 0.021 0.000 0.961 29 S CA -0.616 57.599 58.200 0.024 0.000 1.085 29 S CB 0.459 63.676 63.200 0.029 0.000 1.477 29 S HN 0.559 nan 8.310 nan 0.000 0.413 30 V N 1.009 120.932 119.914 0.014 0.000 2.888 30 V HA -0.049 4.067 4.120 -0.007 0.000 0.422 30 V C -0.073 176.024 176.094 0.005 0.000 0.683 30 V CA -0.322 61.982 62.300 0.007 0.000 1.952 30 V CB 0.069 31.892 31.823 0.001 0.000 2.454 30 V HN 0.777 nan 8.190 nan 0.000 0.484 31 S N 4.204 119.906 115.700 0.003 0.000 2.541 31 S HA 0.904 5.370 4.470 -0.007 0.000 0.283 31 S C -0.525 174.075 174.600 -0.000 0.000 1.196 31 S CA -0.306 57.896 58.200 0.003 0.000 1.062 31 S CB 1.644 64.847 63.200 0.005 0.000 1.009 31 S HN 1.117 nan 8.310 nan 0.000 0.502 32 V N 4.126 124.040 119.914 0.000 0.000 2.841 32 V HA 0.494 4.610 4.120 -0.007 0.000 0.310 32 V C -0.957 175.138 176.094 0.001 0.000 1.090 32 V CA -1.030 61.268 62.300 -0.002 0.000 0.930 32 V CB 2.281 34.100 31.823 -0.007 0.000 1.014 32 V HN 0.891 nan 8.190 nan 0.000 0.425 33 D N 3.924 124.325 120.400 0.001 0.000 2.163 33 D HA 0.689 5.325 4.640 -0.007 0.000 0.248 33 D C -0.862 175.441 176.300 0.004 0.000 1.035 33 D CA -0.194 53.808 54.000 0.003 0.000 0.872 33 D CB 2.746 43.548 40.800 0.003 0.000 1.183 33 D HN 0.263 nan 8.370 nan 0.000 0.445 34 L N 1.609 122.836 121.223 0.007 0.000 2.401 34 L HA 0.342 4.677 4.340 -0.007 0.000 0.266 34 L C -2.496 174.380 176.870 0.011 0.000 0.991 34 L CA -2.263 52.583 54.840 0.009 0.000 0.818 34 L CB 2.213 44.278 42.059 0.011 0.000 1.321 34 L HN 0.006 nan 8.230 nan 0.000 0.413 35 P HA -0.086 nan 4.420 nan 0.000 0.262 35 P C 0.692 178.001 177.300 0.016 0.000 1.151 35 P CA 1.111 64.220 63.100 0.015 0.000 0.757 35 P CB 0.269 31.980 31.700 0.018 0.000 0.754 36 G N 2.609 111.418 108.800 0.014 0.000 2.212 36 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.255 36 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.255 36 G C 0.398 175.302 174.900 0.005 0.000 1.062 36 G CA 0.194 45.300 45.100 0.011 0.000 0.815 36 G HN 0.755 nan 8.290 nan 0.000 0.497 37 S N -1.724 113.979 115.700 0.005 0.000 3.477 37 S HA -0.220 4.246 4.470 -0.007 0.000 0.371 37 S C 0.823 175.425 174.600 0.004 0.000 0.965 37 S CA 1.949 60.151 58.200 0.003 0.000 1.239 37 S CB -1.004 62.195 63.200 -0.001 0.000 0.918 37 S HN 0.846 nan 8.310 nan 0.000 0.498 38 M N 0.892 120.497 119.600 0.007 0.000 2.724 38 M HA 0.545 5.020 4.480 -0.007 0.000 0.310 38 M C -0.129 176.176 176.300 0.009 0.000 1.217 38 M CA -0.680 54.626 55.300 0.009 0.000 0.894 38 M CB 1.912 34.519 32.600 0.013 0.000 1.719 38 M HN 0.034 nan 8.290 nan 0.000 0.479 39 K N 1.167 121.573 120.400 0.010 0.000 2.443 39 K HA 0.619 4.934 4.320 -0.007 0.000 0.252 39 K C -1.806 174.801 176.600 0.012 0.000 0.933 39 K CA -0.630 55.663 56.287 0.009 0.000 0.792 39 K CB 3.055 35.560 32.500 0.008 0.000 1.185 39 K HN 0.478 nan 8.250 nan 0.000 0.425 40 V N 4.714 124.635 119.914 0.011 0.000 2.513 40 V HA 0.451 4.567 4.120 -0.007 0.000 0.299 40 V C -1.338 174.763 176.094 0.012 0.000 1.035 40 V CA -0.918 61.390 62.300 0.013 0.000 0.889 40 V CB 1.329 33.160 31.823 0.014 0.000 0.988 40 V HN 0.554 nan 8.190 nan 0.000 0.440 41 L N 7.275 128.508 121.223 0.017 0.000 2.262 41 L HA 0.530 4.866 4.340 -0.007 0.000 0.288 41 L C -0.205 176.680 176.870 0.024 0.000 1.035 41 L CA -0.040 54.810 54.840 0.018 0.000 0.820 41 L CB 1.416 43.486 42.059 0.019 0.000 1.204 41 L HN 0.403 nan 8.230 nan 0.000 0.424 42 V N 1.443 121.369 119.914 0.020 0.000 2.481 42 V HA 0.414 4.529 4.120 -0.007 0.000 0.286 42 V C 0.465 176.586 176.094 0.045 0.000 1.042 42 V CA -0.751 61.566 62.300 0.029 0.000 0.928 42 V CB 1.741 33.561 31.823 -0.004 0.000 0.986 42 V HN 0.832 nan 8.190 nan 0.000 0.462 43 S N 3.257 119.008 115.700 0.085 0.000 2.422 43 S HA 0.306 4.772 4.470 -0.007 0.000 0.283 43 S C -0.171 174.518 174.600 0.149 0.000 1.163 43 S CA -0.740 57.521 58.200 0.102 0.000 1.054 43 S CB 0.331 63.593 63.200 0.104 0.000 0.967 43 S HN 0.773 nan 8.310 nan 0.000 0.499 44 K N 4.338 124.793 120.400 0.093 0.000 2.472 44 K HA 0.263 4.579 4.320 -0.007 0.000 0.280 44 K C 0.187 176.879 176.600 0.153 0.000 1.028 44 K CA 1.212 57.556 56.287 0.094 0.000 1.045 44 K CB -0.570 31.958 32.500 0.047 0.000 0.902 44 K HN 1.599 nan 8.250 nan 0.000 0.478 45 S N 2.407 118.258 115.700 0.252 0.000 3.349 45 S HA -0.156 4.310 4.470 -0.007 0.000 0.854 45 S C -0.160 174.531 174.600 0.152 0.000 1.140 45 S CA 0.273 58.626 58.200 0.255 0.000 1.044 45 S CB -1.984 61.280 63.200 0.107 0.000 0.716 45 S HN 1.695 nan 8.310 nan 0.000 0.271 46 S N 3.528 119.148 115.700 -0.133 0.000 2.572 46 S HA 0.287 4.753 4.470 -0.007 0.000 0.262 46 S C 1.098 175.556 174.600 -0.237 0.000 1.375 46 S CA 0.148 58.030 58.200 -0.529 0.000 0.996 46 S CB 0.105 63.005 63.200 -0.501 0.000 0.892 46 S HN 1.483 nan 8.310 nan 0.000 0.562 47 N N 0.996 119.547 118.700 -0.248 0.000 2.370 47 N HA 0.180 4.916 4.740 -0.007 0.000 0.265 47 N C 0.786 176.237 175.510 -0.098 0.000 1.338 47 N CA 0.157 53.137 53.050 -0.118 0.000 0.913 47 N CB -0.820 37.617 38.487 -0.083 0.000 1.094 47 N HN 0.810 nan 8.380 nan 0.000 0.438 48 A N -1.731 121.044 122.820 -0.074 0.000 2.415 48 A HA 0.238 4.553 4.320 -0.007 0.000 0.248 48 A C -0.085 177.461 177.584 -0.064 0.000 1.299 48 A CA 0.183 52.185 52.037 -0.058 0.000 0.899 48 A CB -0.893 18.084 19.000 -0.038 0.000 0.997 48 A HN 0.723 nan 8.150 nan 0.000 0.506 49 D N -2.994 117.351 120.400 -0.091 0.000 3.486 49 D HA 0.311 4.947 4.640 -0.007 0.000 0.294 49 D C 0.991 177.221 176.300 -0.117 0.000 1.593 49 D CA 0.961 54.911 54.000 -0.083 0.000 0.776 49 D CB -0.446 40.319 40.800 -0.058 0.000 1.353 49 D HN 0.411 nan 8.370 nan 0.000 0.608 50 G N 0.735 109.429 108.800 -0.177 0.000 2.507 50 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.240 50 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.240 50 G C 0.622 175.276 174.900 -0.409 0.000 1.119 50 G CA 0.533 45.491 45.100 -0.236 0.000 0.664 50 G HN 0.313 nan 8.290 nan 0.000 0.516 51 K N 0.168 120.406 120.400 -0.270 0.000 2.234 51 K HA 0.364 4.679 4.320 -0.007 0.000 0.251 51 K C -0.365 175.986 176.600 -0.416 0.000 1.011 51 K CA 0.313 56.473 56.287 -0.211 0.000 0.889 51 K CB 0.221 32.683 32.500 -0.064 0.000 1.011 51 K HN 0.368 nan 8.250 nan 0.000 0.505 52 Y N 0.002 120.304 120.300 0.004 0.000 2.393 52 Y HA 0.155 4.701 4.550 -0.007 0.000 0.341 52 Y C 0.327 176.230 175.900 0.005 0.000 0.988 52 Y CA -0.808 57.295 58.100 0.004 0.000 1.078 52 Y CB 1.363 39.826 38.460 0.005 0.000 1.203 52 Y HN 0.405 nan 8.280 nan 0.000 0.453 53 D N 2.633 123.110 120.400 0.129 0.000 2.308 53 D HA 0.358 4.993 4.640 -0.007 0.000 0.251 53 D C -1.013 175.335 176.300 0.080 0.000 1.127 53 D CA 0.060 54.105 54.000 0.075 0.000 0.876 53 D CB 1.439 42.267 40.800 0.046 0.000 1.176 53 D HN 0.287 nan 8.370 nan 0.000 0.446 54 L N 3.127 124.385 121.223 0.059 0.000 2.362 54 L HA 0.516 4.852 4.340 -0.007 0.000 0.271 54 L C -0.264 176.628 176.870 0.036 0.000 1.002 54 L CA -0.539 54.331 54.840 0.049 0.000 0.818 54 L CB 1.937 44.025 42.059 0.048 0.000 1.298 54 L HN 0.247 nan 8.230 nan 0.000 0.420 55 I N 2.103 122.692 120.570 0.032 0.000 2.582 55 I HA 0.816 4.981 4.170 -0.007 0.000 0.292 55 I C -0.624 175.507 176.117 0.024 0.000 1.066 55 I CA -0.591 60.725 61.300 0.027 0.000 1.053 55 I CB 2.081 40.096 38.000 0.024 0.000 1.241 55 I HN 0.699 nan 8.210 nan 0.000 0.421 56 A N 3.460 126.295 122.820 0.024 0.000 2.572 56 A HA 0.760 5.076 4.320 -0.007 0.000 0.295 56 A C -0.857 176.741 177.584 0.022 0.000 1.072 56 A CA -0.476 51.574 52.037 0.022 0.000 0.691 56 A CB 1.962 20.976 19.000 0.024 0.000 1.291 56 A HN 0.553 nan 8.150 nan 0.000 0.404 57 T N 1.630 116.196 114.554 0.020 0.000 2.801 57 T HA 0.460 4.806 4.350 -0.007 0.000 0.306 57 T C -0.627 174.085 174.700 0.020 0.000 1.020 57 T CA -0.097 62.015 62.100 0.020 0.000 0.948 57 T CB 0.602 69.480 68.868 0.017 0.000 0.962 57 T HN 0.492 nan 8.240 nan 0.000 0.465 58 V N 5.318 125.246 119.914 0.024 0.000 2.406 58 V HA 0.193 4.308 4.120 -0.007 0.000 0.272 58 V C 0.891 176.999 176.094 0.024 0.000 1.043 58 V CA -0.180 62.135 62.300 0.024 0.000 0.915 58 V CB 0.717 32.559 31.823 0.031 0.000 0.988 58 V HN 1.149 nan 8.190 nan 0.000 0.466 59 D N 5.785 126.197 120.400 0.019 0.000 4.132 59 D HA -0.387 4.249 4.640 -0.007 0.000 0.405 59 D C 1.158 177.469 176.300 0.018 0.000 0.534 59 D CA 2.156 56.167 54.000 0.018 0.000 1.053 59 D CB -0.843 39.969 40.800 0.021 0.000 0.375 59 D HN 0.762 nan 8.370 nan 0.000 0.272 60 A N -0.362 122.471 122.820 0.021 0.000 2.430 60 A HA 0.485 4.801 4.320 -0.007 0.000 0.243 60 A C 0.622 178.218 177.584 0.021 0.000 1.254 60 A CA -0.352 51.697 52.037 0.020 0.000 0.914 60 A CB 0.098 19.110 19.000 0.020 0.000 0.998 60 A HN 0.350 nan 8.150 nan 0.000 0.515 61 L N 0.415 121.652 121.223 0.024 0.000 2.325 61 L HA 0.377 4.713 4.340 -0.007 0.000 0.278 61 L C -0.150 176.735 176.870 0.024 0.000 1.023 61 L CA -0.507 54.348 54.840 0.025 0.000 0.811 61 L CB 1.799 43.877 42.059 0.031 0.000 1.249 61 L HN 0.406 nan 8.230 nan 0.000 0.431 62 E N 4.707 124.921 120.200 0.023 0.000 2.223 62 E HA 0.321 4.667 4.350 -0.007 0.000 0.282 62 E C -1.363 175.252 176.600 0.026 0.000 1.046 62 E CA -0.509 55.905 56.400 0.022 0.000 0.857 62 E CB 0.884 30.596 29.700 0.019 0.000 1.055 62 E HN 0.483 nan 8.360 nan 0.000 0.409 63 L N 3.702 124.941 121.223 0.027 0.000 2.322 63 L HA 0.405 4.741 4.340 -0.007 0.000 0.279 63 L C 0.088 176.975 176.870 0.028 0.000 1.036 63 L CA -0.759 54.100 54.840 0.031 0.000 0.807 63 L CB 1.617 43.698 42.059 0.035 0.000 1.226 63 L HN 0.580 nan 8.230 nan 0.000 0.433 64 S N 1.032 116.749 115.700 0.028 0.000 2.542 64 S HA 0.947 5.413 4.470 -0.007 0.000 0.293 64 S C -0.510 174.106 174.600 0.027 0.000 1.089 64 S CA -0.444 57.772 58.200 0.026 0.000 0.961 64 S CB 2.394 65.607 63.200 0.021 0.000 1.062 64 S HN 0.864 nan 8.310 nan 0.000 0.483 65 G N 0.573 109.391 108.800 0.030 0.000 2.687 65 G HA2 0.747 4.703 3.960 -0.007 0.000 0.291 65 G HA3 0.747 4.703 3.960 -0.007 0.000 0.291 65 G C -1.089 173.834 174.900 0.038 0.000 1.420 65 G CA -0.382 44.737 45.100 0.032 0.000 0.796 65 G HN 1.344 nan 8.290 nan 0.000 0.485 66 T N -2.403 112.174 114.554 0.039 0.000 2.881 66 T HA 0.728 5.074 4.350 -0.007 0.000 0.290 66 T C -0.585 174.153 174.700 0.063 0.000 1.000 66 T CA -0.651 61.479 62.100 0.050 0.000 0.978 66 T CB 1.759 70.642 68.868 0.025 0.000 0.997 66 T HN 0.815 nan 8.240 nan 0.000 0.443 67 S N 0.788 116.551 115.700 0.105 0.000 2.600 67 S HA 0.447 4.913 4.470 -0.007 0.000 0.300 67 S C 0.421 175.125 174.600 0.173 0.000 1.087 67 S CA -0.643 57.623 58.200 0.110 0.000 0.965 67 S CB 1.518 64.773 63.200 0.091 0.000 1.089 67 S HN 0.733 nan 8.310 nan 0.000 0.496 68 D N 1.645 122.123 120.400 0.131 0.000 2.097 68 D HA 0.019 4.655 4.640 -0.007 0.000 0.197 68 D C 0.288 176.717 176.300 0.213 0.000 0.984 68 D CA 1.395 55.490 54.000 0.159 0.000 0.826 68 D CB 0.042 40.894 40.800 0.087 0.000 0.973 68 D HN 0.478 nan 8.370 nan 0.000 0.460 69 K N 0.861 121.314 120.400 0.087 0.000 2.126 69 K HA 0.161 4.477 4.320 -0.007 0.000 0.257 69 K C 0.445 176.941 176.600 -0.173 0.000 1.007 69 K CA -0.204 56.064 56.287 -0.032 0.000 0.928 69 K CB 0.508 32.991 32.500 -0.027 0.000 1.013 69 K HN 0.024 nan 8.250 nan 0.000 0.473 70 N N 0.084 118.545 118.700 -0.399 0.000 2.235 70 N HA -0.071 4.665 4.740 -0.007 0.000 0.231 70 N C 0.143 175.484 175.510 -0.281 0.000 1.177 70 N CA -0.296 52.390 53.050 -0.606 0.000 0.874 70 N CB 0.045 37.874 38.487 -1.096 0.000 1.097 70 N HN 0.502 nan 8.380 nan 0.000 0.518 71 N N 0.223 118.824 118.700 -0.164 0.000 2.325 71 N HA 0.156 4.892 4.740 -0.007 0.000 0.182 71 N C 1.003 176.478 175.510 -0.058 0.000 1.088 71 N CA 0.786 53.778 53.050 -0.097 0.000 0.879 71 N CB 0.079 38.523 38.487 -0.072 0.000 0.983 71 N HN 0.293 nan 8.380 nan 0.000 0.471 72 G N -1.046 107.725 108.800 -0.048 0.000 2.164 72 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.154 72 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.154 72 G C -0.464 174.434 174.900 -0.004 0.000 1.014 72 G CA -0.022 45.067 45.100 -0.018 0.000 0.683 72 G HN 0.379 nan 8.290 nan 0.000 0.500 73 S N -0.241 115.456 115.700 -0.006 0.000 2.651 73 S HA 0.925 5.391 4.470 -0.007 0.000 0.291 73 S C 0.656 175.268 174.600 0.020 0.000 1.141 73 S CA 0.895 59.098 58.200 0.006 0.000 1.027 73 S CB 1.746 64.947 63.200 0.002 0.000 1.043 73 S HN 2.040 nan 8.310 nan 0.000 0.530 74 G N 0.195 109.010 108.800 0.025 0.000 2.315 74 G HA2 0.119 4.075 3.960 -0.007 0.000 0.296 74 G HA3 0.119 4.075 3.960 -0.007 0.000 0.296 74 G C -1.785 173.134 174.900 0.033 0.000 1.289 74 G CA -0.710 44.410 45.100 0.032 0.000 0.996 74 G HN 0.755 nan 8.290 nan 0.000 0.487 75 V N 0.231 120.165 119.914 0.034 0.000 2.483 75 V HA 0.749 4.864 4.120 -0.007 0.000 0.295 75 V C -0.277 175.839 176.094 0.037 0.000 1.035 75 V CA -0.548 61.774 62.300 0.036 0.000 0.896 75 V CB 1.263 33.105 31.823 0.033 0.000 0.986 75 V HN 0.689 nan 8.190 nan 0.000 0.447 76 L N 4.971 126.219 121.223 0.041 0.000 2.381 76 L HA 0.619 4.954 4.340 -0.007 0.000 0.274 76 L C -0.172 176.726 176.870 0.048 0.000 0.988 76 L CA -0.095 54.769 54.840 0.040 0.000 0.824 76 L CB 1.869 43.951 42.059 0.038 0.000 1.263 76 L HN 0.630 nan 8.230 nan 0.000 0.410 77 E N 0.794 121.019 120.200 0.042 0.000 2.316 77 E HA 0.932 5.278 4.350 -0.007 0.000 0.258 77 E C -0.311 176.314 176.600 0.041 0.000 0.952 77 E CA -0.938 55.491 56.400 0.048 0.000 0.818 77 E CB 2.136 31.858 29.700 0.035 0.000 1.260 77 E HN 0.675 nan 8.360 nan 0.000 0.416 78 G N -0.800 108.029 108.800 0.047 0.000 2.489 78 G HA2 0.456 4.412 3.960 -0.007 0.000 0.291 78 G HA3 0.456 4.412 3.960 -0.007 0.000 0.291 78 G C -1.550 173.377 174.900 0.044 0.000 1.487 78 G CA -0.489 44.634 45.100 0.039 0.000 0.795 78 G HN 0.605 nan 8.290 nan 0.000 0.513 79 V N -1.185 118.750 119.914 0.034 0.000 2.448 79 V HA 0.698 4.814 4.120 -0.007 0.000 0.295 79 V C 0.198 176.313 176.094 0.034 0.000 1.025 79 V CA -1.335 60.986 62.300 0.035 0.000 0.859 79 V CB 1.423 33.260 31.823 0.023 0.000 0.988 79 V HN 0.715 nan 8.190 nan 0.000 0.431 80 K N 3.150 123.574 120.400 0.040 0.000 2.234 80 K HA 0.325 4.641 4.320 -0.007 0.000 0.251 80 K C 1.567 178.183 176.600 0.028 0.000 1.011 80 K CA 0.447 56.754 56.287 0.034 0.000 0.889 80 K CB 0.863 33.387 32.500 0.039 0.000 1.011 80 K HN 0.966 nan 8.250 nan 0.000 0.505 81 A N 1.348 124.183 122.820 0.025 0.000 2.067 81 A HA -0.153 4.163 4.320 -0.007 0.000 0.219 81 A C 0.933 178.529 177.584 0.020 0.000 1.158 81 A CA 1.921 53.971 52.037 0.020 0.000 0.661 81 A CB -0.497 18.515 19.000 0.019 0.000 0.801 81 A HN 0.772 nan 8.150 nan 0.000 0.452 82 D N -2.326 118.088 120.400 0.024 0.000 2.358 82 D HA 0.473 5.109 4.640 -0.007 0.000 0.224 82 D C 0.679 176.993 176.300 0.025 0.000 1.123 82 D CA 0.564 54.578 54.000 0.023 0.000 0.833 82 D CB 0.044 40.859 40.800 0.025 0.000 0.946 82 D HN 0.676 nan 8.370 nan 0.000 0.505 83 A N 0.063 122.898 122.820 0.025 0.000 3.172 83 A HA -0.223 4.093 4.320 -0.007 0.000 0.263 83 A C 0.999 178.604 177.584 0.036 0.000 1.215 83 A CA 0.824 52.875 52.037 0.024 0.000 1.065 83 A CB -2.552 16.457 19.000 0.016 0.000 1.148 83 A HN 0.768 nan 8.150 nan 0.000 0.904 84 S N -0.576 115.152 115.700 0.046 0.000 2.564 84 S HA 0.587 5.053 4.470 -0.007 0.000 0.278 84 S C -0.213 174.441 174.600 0.090 0.000 1.333 84 S CA 0.082 58.324 58.200 0.070 0.000 1.048 84 S CB 1.277 64.515 63.200 0.064 0.000 0.900 84 S HN 0.494 nan 8.310 nan 0.000 0.505 85 K N 1.469 121.959 120.400 0.150 0.000 2.164 85 K HA 0.668 4.984 4.320 -0.007 0.000 0.258 85 K C -1.290 175.480 176.600 0.283 0.000 0.951 85 K CA -0.729 55.663 56.287 0.176 0.000 0.844 85 K CB 1.898 34.466 32.500 0.113 0.000 1.099 85 K HN 0.511 nan 8.250 nan 0.000 0.435 86 V N 2.636 122.668 119.914 0.196 0.000 2.540 86 V HA 0.435 4.551 4.120 -0.007 0.000 0.302 86 V C -0.760 175.440 176.094 0.176 0.000 1.035 86 V CA -0.857 61.541 62.300 0.163 0.000 0.873 86 V CB 1.692 33.569 31.823 0.089 0.000 0.992 86 V HN 0.649 nan 8.190 nan 0.000 0.428 87 K N 3.876 124.393 120.400 0.194 0.000 2.613 87 K HA 0.603 4.919 4.320 -0.007 0.000 0.248 87 K C -1.768 174.898 176.600 0.109 0.000 0.959 87 K CA -0.694 55.699 56.287 0.176 0.000 0.855 87 K CB 1.718 34.400 32.500 0.303 0.000 1.143 87 K HN 0.573 nan 8.250 nan 0.000 0.437 88 L N 3.988 125.257 121.223 0.078 0.000 2.262 88 L HA 0.440 4.776 4.340 -0.007 0.000 0.288 88 L C -1.119 175.783 176.870 0.052 0.000 1.035 88 L CA 0.284 55.159 54.840 0.058 0.000 0.820 88 L CB 1.508 43.595 42.059 0.047 0.000 1.204 88 L HN 0.542 nan 8.230 nan 0.000 0.424 89 T N 6.594 121.178 114.554 0.051 0.000 2.743 89 T HA 0.563 4.908 4.350 -0.007 0.000 0.292 89 T C -0.064 174.656 174.700 0.035 0.000 0.972 89 T CA 0.005 62.131 62.100 0.043 0.000 0.967 89 T CB 0.445 69.341 68.868 0.046 0.000 0.926 89 T HN 0.401 nan 8.240 nan 0.000 0.459 90 I N 3.308 123.896 120.570 0.030 0.000 2.382 90 I HA 0.270 4.436 4.170 -0.007 0.000 0.286 90 I C 0.862 176.991 176.117 0.020 0.000 1.002 90 I CA -0.679 60.635 61.300 0.024 0.000 1.135 90 I CB 1.584 39.597 38.000 0.021 0.000 1.288 90 I HN 0.670 nan 8.210 nan 0.000 0.448 91 S N 3.534 119.245 115.700 0.018 0.000 2.573 91 S HA 0.023 4.489 4.470 -0.007 0.000 0.277 91 S C 0.833 175.439 174.600 0.010 0.000 1.346 91 S CA -0.382 57.827 58.200 0.015 0.000 1.034 91 S CB 0.740 63.949 63.200 0.015 0.000 0.879 91 S HN 0.585 nan 8.310 nan 0.000 0.528 92 D N 1.379 121.785 120.400 0.009 0.000 2.265 92 D HA -0.101 4.534 4.640 -0.007 0.000 0.208 92 D C 1.133 177.433 176.300 -0.000 0.000 0.977 92 D CA 1.595 55.598 54.000 0.005 0.000 0.871 92 D CB -0.291 40.512 40.800 0.006 0.000 0.925 92 D HN 0.902 nan 8.370 nan 0.000 0.485 93 D N -0.396 120.005 120.400 0.002 0.000 2.349 93 D HA -0.021 4.615 4.640 -0.007 0.000 0.214 93 D C 1.064 177.364 176.300 -0.000 0.000 1.063 93 D CA -0.134 53.865 54.000 -0.001 0.000 0.847 93 D CB -0.329 40.472 40.800 0.001 0.000 0.933 93 D HN 0.146 nan 8.370 nan 0.000 0.513 94 L N -0.712 120.513 121.223 0.002 0.000 3.898 94 L HA -0.143 4.193 4.340 -0.007 0.000 0.407 94 L C 1.252 178.126 176.870 0.007 0.000 1.207 94 L CA 0.377 55.220 54.840 0.004 0.000 0.931 94 L CB -1.857 40.202 42.059 -0.000 0.000 2.014 94 L HN 0.340 nan 8.230 nan 0.000 0.858 95 G N -0.976 107.829 108.800 0.009 0.000 3.159 95 G HA2 0.222 4.178 3.960 -0.007 0.000 0.232 95 G HA3 0.222 4.178 3.960 -0.007 0.000 0.232 95 G C 0.307 175.217 174.900 0.015 0.000 1.116 95 G CA 0.308 45.414 45.100 0.011 0.000 0.767 95 G HN 0.323 nan 8.290 nan 0.000 0.547 96 Q N 0.683 120.493 119.800 0.017 0.000 2.295 96 Q HA 0.420 4.756 4.340 -0.007 0.000 0.268 96 Q C -1.250 174.765 176.000 0.024 0.000 1.010 96 Q CA -0.431 55.385 55.803 0.022 0.000 0.856 96 Q CB 2.257 31.008 28.738 0.021 0.000 1.349 96 Q HN 0.230 nan 8.270 nan 0.000 0.412 97 T N -0.630 113.941 114.554 0.028 0.000 2.932 97 T HA 0.759 5.105 4.350 -0.007 0.000 0.289 97 T C -0.410 174.313 174.700 0.038 0.000 1.039 97 T CA -0.542 61.577 62.100 0.032 0.000 1.024 97 T CB 1.969 70.856 68.868 0.031 0.000 1.090 97 T HN 0.367 nan 8.240 nan 0.000 0.496 98 T N 2.570 117.148 114.554 0.040 0.000 2.937 98 T HA 0.537 4.883 4.350 -0.007 0.000 0.297 98 T C -1.565 173.162 174.700 0.044 0.000 0.991 98 T CA -0.595 61.531 62.100 0.043 0.000 0.990 98 T CB 1.249 70.141 68.868 0.041 0.000 0.991 98 T HN 0.642 nan 8.240 nan 0.000 0.440 99 L N 3.775 125.026 121.223 0.047 0.000 2.333 99 L HA 0.688 5.024 4.340 -0.007 0.000 0.280 99 L C -0.665 176.205 176.870 0.001 0.000 1.004 99 L CA -0.329 54.535 54.840 0.040 0.000 0.820 99 L CB 1.159 43.254 42.059 0.060 0.000 1.247 99 L HN 0.654 nan 8.230 nan 0.000 0.416 100 E N 3.719 123.884 120.200 -0.058 0.000 2.314 100 E HA 0.653 4.998 4.350 -0.007 0.000 0.272 100 E C -1.558 174.837 176.600 -0.342 0.000 0.884 100 E CA -0.822 55.420 56.400 -0.264 0.000 0.753 100 E CB 2.807 32.272 29.700 -0.392 0.000 1.213 100 E HN 0.336 nan 8.360 nan 0.000 0.432 101 V N 3.260 122.895 119.914 -0.465 0.000 2.540 101 V HA 0.528 4.644 4.120 -0.007 0.000 0.302 101 V C -0.932 174.853 176.094 -0.516 0.000 1.035 101 V CA -0.703 61.416 62.300 -0.302 0.000 0.873 101 V CB 0.750 32.518 31.823 -0.092 0.000 0.992 101 V HN 0.538 nan 8.190 nan 0.000 0.428 102 F N 1.648 121.580 119.950 -0.030 0.000 2.613 102 F HA 0.646 5.169 4.527 -0.007 0.000 0.342 102 F C 0.545 176.323 175.800 -0.037 0.000 1.066 102 F CA -1.069 56.896 58.000 -0.058 0.000 1.002 102 F CB 1.330 40.292 39.000 -0.063 0.000 1.319 102 F HN 0.254 nan 8.300 nan 0.000 0.495 103 K N -0.096 120.396 120.400 0.153 0.000 2.127 103 K HA 0.423 4.739 4.320 -0.007 0.000 0.240 103 K C -0.337 176.311 176.600 0.080 0.000 1.024 103 K CA -0.742 55.595 56.287 0.084 0.000 0.918 103 K CB 0.738 33.264 32.500 0.044 0.000 1.108 103 K HN 0.695 nan 8.250 nan 0.000 0.485 104 S N 1.409 117.136 115.700 0.045 0.000 2.558 104 S HA 0.024 4.490 4.470 -0.007 0.000 0.288 104 S C 0.377 174.980 174.600 0.006 0.000 1.318 104 S CA 0.408 58.621 58.200 0.022 0.000 1.056 104 S CB 0.607 63.816 63.200 0.014 0.000 0.853 104 S HN 0.929 nan 8.310 nan 0.000 0.505 105 D N 1.469 121.858 120.400 -0.018 0.000 1.952 105 D HA -0.164 4.472 4.640 -0.007 0.000 0.175 105 D C 0.846 177.096 176.300 -0.083 0.000 1.029 105 D CA 1.840 55.816 54.000 -0.039 0.000 1.041 105 D CB -1.960 38.826 40.800 -0.023 0.000 1.195 105 D HN 2.038 nan 8.370 nan 0.000 0.573 106 G N 0.365 109.115 108.800 -0.083 0.000 2.341 106 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.292 106 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.292 106 G C 0.799 175.447 174.900 -0.420 0.000 1.021 106 G CA 1.779 46.717 45.100 -0.270 0.000 0.905 106 G HN 1.360 nan 8.290 nan 0.000 0.508 107 S N -1.999 113.635 115.700 -0.109 0.000 3.019 107 S HA 0.249 4.715 4.470 -0.007 0.000 0.258 107 S C 0.928 175.585 174.600 0.095 0.000 1.082 107 S CA 0.778 58.946 58.200 -0.053 0.000 0.836 107 S CB 0.447 63.606 63.200 -0.069 0.000 0.834 107 S HN 1.449 nan 8.310 nan 0.000 0.457 108 T N 3.968 118.565 114.554 0.073 0.000 2.728 108 T HA 0.606 4.952 4.350 -0.007 0.000 0.296 108 T C 0.114 174.789 174.700 -0.042 0.000 0.940 108 T CA -0.942 61.147 62.100 -0.018 0.000 1.013 108 T CB -0.042 68.805 68.868 -0.035 0.000 0.912 108 T HN 0.384 nan 8.240 nan 0.000 0.484 109 L N 2.944 123.998 121.223 -0.281 0.000 2.397 109 L HA 0.478 4.814 4.340 -0.007 0.000 0.271 109 L C 0.789 177.458 176.870 -0.335 0.000 1.148 109 L CA -0.986 53.566 54.840 -0.480 0.000 0.825 109 L CB 0.477 42.041 42.059 -0.825 0.000 1.117 109 L HN 0.402 nan 8.230 nan 0.000 0.456 110 V N 1.526 121.327 119.914 -0.189 0.000 2.492 110 V HA 0.028 4.144 4.120 -0.007 0.000 0.241 110 V C 1.021 177.170 176.094 0.091 0.000 1.041 110 V CA 1.459 63.749 62.300 -0.017 0.000 1.057 110 V CB 0.555 32.366 31.823 -0.021 0.000 0.711 110 V HN 1.059 nan 8.190 nan 0.000 0.468 111 S N -0.360 115.340 115.700 0.001 0.000 2.537 111 S HA 0.631 5.096 4.470 -0.007 0.000 0.271 111 S C -1.090 173.485 174.600 -0.042 0.000 1.148 111 S CA -0.809 57.386 58.200 -0.007 0.000 0.868 111 S CB 2.541 65.778 63.200 0.062 0.000 1.115 111 S HN 0.267 nan 8.310 nan 0.000 0.461 112 K N 1.290 121.645 120.400 -0.075 0.000 2.652 112 K HA 0.381 4.696 4.320 -0.007 0.000 0.249 112 K C -1.686 174.937 176.600 0.038 0.000 0.986 112 K CA -0.414 55.860 56.287 -0.021 0.000 0.867 112 K CB 1.327 33.839 32.500 0.019 0.000 1.201 112 K HN 0.682 nan 8.250 nan 0.000 0.450 113 K N 3.905 124.403 120.400 0.165 0.000 2.274 113 K HA 0.375 4.691 4.320 -0.007 0.000 0.262 113 K C -1.281 175.394 176.600 0.125 0.000 0.961 113 K CA -0.713 55.723 56.287 0.248 0.000 0.833 113 K CB 1.720 34.397 32.500 0.295 0.000 1.102 113 K HN 0.332 nan 8.250 nan 0.000 0.436 114 V N 3.754 123.732 119.914 0.107 0.000 2.376 114 V HA 0.282 4.398 4.120 -0.007 0.000 0.287 114 V C -0.356 175.779 176.094 0.068 0.000 1.015 114 V CA -0.745 61.597 62.300 0.071 0.000 0.834 114 V CB 1.558 33.412 31.823 0.050 0.000 1.001 114 V HN 0.788 nan 8.190 nan 0.000 0.428 115 T N 3.167 117.755 114.554 0.056 0.000 2.918 115 T HA 0.747 5.093 4.350 -0.007 0.000 0.286 115 T C 0.276 174.997 174.700 0.035 0.000 1.026 115 T CA -0.409 61.719 62.100 0.046 0.000 1.031 115 T CB 2.029 70.921 68.868 0.040 0.000 1.046 115 T HN 0.844 nan 8.240 nan 0.000 0.479 116 S N 1.151 116.870 115.700 0.031 0.000 3.255 116 S HA 0.593 5.059 4.470 -0.007 0.000 0.305 116 S C -1.317 173.296 174.600 0.022 0.000 1.067 116 S CA -1.084 57.131 58.200 0.025 0.000 0.966 116 S CB 0.677 63.891 63.200 0.024 0.000 1.366 116 S HN 0.511 nan 8.310 nan 0.000 0.717 117 K N 1.491 121.902 120.400 0.019 0.000 2.292 117 K HA 0.503 4.819 4.320 -0.007 0.000 0.270 117 K C -1.522 175.089 176.600 0.017 0.000 1.062 117 K CA -0.285 56.012 56.287 0.016 0.000 0.916 117 K CB 0.623 33.131 32.500 0.013 0.000 1.166 117 K HN 0.379 nan 8.250 nan 0.000 0.458 118 D N 3.630 124.041 120.400 0.018 0.000 2.735 118 D HA 0.115 4.750 4.640 -0.007 0.000 0.291 118 D C -1.069 175.243 176.300 0.020 0.000 1.205 118 D CA -0.320 53.690 54.000 0.018 0.000 0.777 118 D CB 0.624 41.432 40.800 0.014 0.000 1.234 118 D HN 0.422 nan 8.370 nan 0.000 0.520 119 K N 0.523 120.938 120.400 0.024 0.000 4.672 119 K HA -0.156 4.160 4.320 -0.007 0.000 0.423 119 K C -0.491 176.128 176.600 0.032 0.000 1.135 119 K CA 0.286 56.590 56.287 0.029 0.000 1.181 119 K CB -1.222 31.292 32.500 0.024 0.000 1.617 119 K HN 0.281 nan 8.250 nan 0.000 0.416 120 S N 0.284 116.006 115.700 0.036 0.000 3.312 120 S HA -0.156 4.310 4.470 -0.007 0.000 0.423 120 S C -0.558 174.069 174.600 0.045 0.000 0.840 120 S CA 0.896 59.118 58.200 0.038 0.000 1.357 120 S CB -0.690 62.528 63.200 0.031 0.000 0.969 120 S HN 1.204 nan 8.310 nan 0.000 0.641 121 S N 1.727 117.462 115.700 0.058 0.000 2.543 121 S HA 0.715 5.181 4.470 -0.007 0.000 0.274 121 S C -0.745 173.912 174.600 0.096 0.000 1.149 121 S CA 0.021 58.264 58.200 0.073 0.000 0.866 121 S CB 2.291 65.534 63.200 0.071 0.000 1.111 121 S HN 0.741 nan 8.310 nan 0.000 0.457 122 T N 2.437 117.055 114.554 0.108 0.000 2.841 122 T HA 0.708 5.054 4.350 -0.007 0.000 0.283 122 T C -1.595 173.220 174.700 0.193 0.000 1.000 122 T CA -0.499 61.675 62.100 0.123 0.000 0.977 122 T CB 0.706 69.613 68.868 0.066 0.000 0.979 122 T HN 0.689 nan 8.240 nan 0.000 0.446 123 F N 2.926 122.893 119.950 0.028 0.000 2.563 123 F HA 0.754 5.277 4.527 -0.007 0.000 0.316 123 F C -0.657 175.099 175.800 -0.074 0.000 1.076 123 F CA -0.924 57.079 58.000 0.006 0.000 0.921 123 F CB 1.905 40.940 39.000 0.058 0.000 1.209 123 F HN 0.626 nan 8.300 nan 0.000 0.462 124 E N 4.653 124.179 120.200 -1.123 0.000 2.308 124 E HA 0.519 4.865 4.350 -0.007 0.000 0.275 124 E C -2.039 173.685 176.600 -1.460 0.000 0.890 124 E CA -0.953 54.780 56.400 -1.112 0.000 0.754 124 E CB 2.980 32.235 29.700 -0.742 0.000 1.207 124 E HN 0.569 nan 8.360 nan 0.000 0.426 125 L N 2.969 123.309 121.223 -1.471 0.000 2.362 125 L HA 0.628 4.964 4.340 -0.007 0.000 0.271 125 L C -1.857 174.383 176.870 -1.049 0.000 1.002 125 L CA -0.357 53.805 54.840 -1.129 0.000 0.818 125 L CB 0.916 42.252 42.059 -1.205 0.000 1.298 125 L HN 0.432 nan 8.230 nan 0.000 0.420 126 F N 2.585 122.329 119.950 -0.344 0.000 2.508 126 F HA 0.509 5.032 4.527 -0.007 0.000 0.325 126 F C 0.401 176.114 175.800 -0.144 0.000 1.090 126 F CA -0.917 56.944 58.000 -0.231 0.000 0.945 126 F CB 1.176 40.053 39.000 -0.205 0.000 1.156 126 F HN 0.647 nan 8.300 nan 0.000 0.463 127 N N 0.551 119.288 118.700 0.062 0.000 2.229 127 N HA -0.033 4.703 4.740 -0.007 0.000 0.242 127 N C 0.552 176.096 175.510 0.057 0.000 1.327 127 N CA -0.097 52.984 53.050 0.051 0.000 0.896 127 N CB 0.168 38.680 38.487 0.041 0.000 1.129 127 N HN 0.712 nan 8.380 nan 0.000 0.490 128 E N -0.931 119.294 120.200 0.042 0.000 2.333 128 E HA -0.135 4.211 4.350 -0.007 0.000 0.198 128 E C 0.601 177.214 176.600 0.022 0.000 1.007 128 E CA 0.875 57.294 56.400 0.032 0.000 0.845 128 E CB -0.049 29.670 29.700 0.031 0.000 0.766 128 E HN 0.551 nan 8.360 nan 0.000 0.507 129 K N -1.152 119.261 120.400 0.022 0.000 2.374 129 K HA 0.158 4.474 4.320 -0.007 0.000 0.196 129 K C 1.155 177.752 176.600 -0.005 0.000 1.023 129 K CA 0.524 56.816 56.287 0.008 0.000 1.103 129 K CB 0.968 33.473 32.500 0.009 0.000 0.848 129 K HN 0.134 nan 8.250 nan 0.000 0.528 130 G N 1.847 110.650 108.800 0.005 0.000 2.176 130 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.253 130 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.253 130 G C -0.142 174.776 174.900 0.031 0.000 0.979 130 G CA -0.073 44.993 45.100 -0.056 0.000 0.641 130 G HN 0.369 nan 8.290 nan 0.000 0.530 131 E N -0.287 119.962 120.200 0.083 0.000 2.390 131 E HA 0.391 4.736 4.350 -0.007 0.000 0.261 131 E C 0.185 176.879 176.600 0.156 0.000 1.076 131 E CA -0.720 55.733 56.400 0.087 0.000 0.905 131 E CB 0.845 30.552 29.700 0.012 0.000 0.984 131 E HN 0.248 nan 8.360 nan 0.000 0.427 132 L N 2.479 123.682 121.223 -0.033 0.000 2.367 132 L HA 0.038 4.373 4.340 -0.007 0.000 0.275 132 L C 0.749 177.398 176.870 -0.369 0.000 1.129 132 L CA 0.843 55.424 54.840 -0.433 0.000 0.839 132 L CB 1.315 42.990 42.059 -0.641 0.000 1.133 132 L HN 0.429 nan 8.230 nan 0.000 0.453 133 S N 4.285 119.766 115.700 -0.366 0.000 2.655 133 S HA 0.355 4.821 4.470 -0.007 0.000 0.231 133 S C -0.030 174.620 174.600 0.083 0.000 1.044 133 S CA 0.144 58.288 58.200 -0.093 0.000 0.910 133 S CB 0.052 63.199 63.200 -0.088 0.000 0.833 133 S HN 0.579 nan 8.310 nan 0.000 0.581 134 F N 0.906 120.754 119.950 -0.170 0.000 2.629 134 F HA 0.825 5.348 4.527 -0.006 0.000 0.316 134 F C -0.965 174.657 175.800 -0.296 0.000 1.081 134 F CA -1.228 56.645 58.000 -0.213 0.000 0.954 134 F CB 1.479 40.321 39.000 -0.264 0.000 1.337 134 F HN -0.042 nan 8.300 nan 0.000 0.474 135 K N 2.580 122.960 120.400 -0.033 0.000 2.507 135 K HA 0.661 4.976 4.320 -0.007 0.000 0.252 135 K C -2.432 174.189 176.600 0.036 0.000 0.943 135 K CA -0.788 55.456 56.287 -0.071 0.000 0.808 135 K CB 1.910 34.380 32.500 -0.051 0.000 1.142 135 K HN 0.854 nan 8.250 nan 0.000 0.426 136 L N 6.527 127.876 121.223 0.210 0.000 2.298 136 L HA 0.544 4.880 4.340 -0.007 0.000 0.284 136 L C -1.447 175.552 176.870 0.214 0.000 1.013 136 L CA -0.397 54.625 54.840 0.303 0.000 0.824 136 L CB 1.175 43.538 42.059 0.507 0.000 1.221 136 L HN 0.675 nan 8.230 nan 0.000 0.418 137 I N 4.525 125.190 120.570 0.158 0.000 2.355 137 I HA 0.355 4.521 4.170 -0.007 0.000 0.288 137 I C -0.223 175.965 176.117 0.118 0.000 0.999 137 I CA -0.463 60.908 61.300 0.118 0.000 1.163 137 I CB 1.806 39.853 38.000 0.079 0.000 1.316 137 I HN 0.661 nan 8.210 nan 0.000 0.454 138 T N 3.710 118.328 114.554 0.106 0.000 2.772 138 T HA 0.489 4.835 4.350 -0.007 0.000 0.288 138 T C 0.051 174.790 174.700 0.065 0.000 0.994 138 T CA -0.956 61.197 62.100 0.087 0.000 0.951 138 T CB 1.449 70.367 68.868 0.083 0.000 0.933 138 T HN 0.376 nan 8.240 nan 0.000 0.447 139 R N 1.853 122.387 120.500 0.056 0.000 2.577 139 R HA 0.535 4.870 4.340 -0.007 0.000 0.269 139 R C 1.751 178.074 176.300 0.037 0.000 1.084 139 R CA 0.020 56.146 56.100 0.044 0.000 1.163 139 R CB 0.585 30.909 30.300 0.040 0.000 1.100 139 R HN 0.859 nan 8.270 nan 0.000 0.547 140 A N 1.653 124.492 122.820 0.031 0.000 1.892 140 A HA -0.236 4.080 4.320 -0.007 0.000 0.218 140 A C 0.861 178.460 177.584 0.024 0.000 1.188 140 A CA 2.218 54.271 52.037 0.026 0.000 0.631 140 A CB -0.802 18.211 19.000 0.022 0.000 0.822 140 A HN 0.820 nan 8.150 nan 0.000 0.447 141 D N -1.819 118.596 120.400 0.024 0.000 2.644 141 D HA 0.219 4.855 4.640 -0.007 0.000 0.252 141 D C 0.544 176.860 176.300 0.026 0.000 1.254 141 D CA 0.361 54.375 54.000 0.023 0.000 0.884 141 D CB -0.204 40.609 40.800 0.022 0.000 1.034 141 D HN 0.324 nan 8.370 nan 0.000 0.473 142 K N -1.472 118.945 120.400 0.027 0.000 3.510 142 K HA -0.275 4.041 4.320 -0.007 0.000 0.312 142 K C 0.503 177.125 176.600 0.037 0.000 1.271 142 K CA 1.175 57.480 56.287 0.029 0.000 1.002 142 K CB -1.857 30.657 32.500 0.023 0.000 1.262 142 K HN 0.394 nan 8.250 nan 0.000 0.424 143 S N 0.110 115.834 115.700 0.039 0.000 2.580 143 S HA 0.421 4.886 4.470 -0.007 0.000 0.266 143 S C -0.201 174.435 174.600 0.061 0.000 1.354 143 S CA 0.343 58.571 58.200 0.047 0.000 1.008 143 S CB 0.546 63.772 63.200 0.043 0.000 0.898 143 S HN 0.627 nan 8.310 nan 0.000 0.555 144 S N 1.198 116.943 115.700 0.075 0.000 2.570 144 S HA 0.466 4.931 4.470 -0.007 0.000 0.286 144 S C -0.852 173.822 174.600 0.123 0.000 1.143 144 S CA -0.659 57.602 58.200 0.102 0.000 0.921 144 S CB 0.854 64.123 63.200 0.116 0.000 1.108 144 S HN 0.963 nan 8.310 nan 0.000 0.456 145 T N 1.240 115.870 114.554 0.127 0.000 2.767 145 T HA 0.665 5.011 4.350 -0.007 0.000 0.284 145 T C -0.661 174.157 174.700 0.197 0.000 0.973 145 T CA -0.587 61.597 62.100 0.139 0.000 0.996 145 T CB 0.535 69.453 68.868 0.084 0.000 0.927 145 T HN 0.728 nan 8.240 nan 0.000 0.456 146 F N 1.853 121.851 119.950 0.079 0.000 2.450 146 F HA 0.646 5.169 4.527 -0.007 0.000 0.332 146 F C -0.245 175.560 175.800 0.008 0.000 1.093 146 F CA -0.882 57.161 58.000 0.072 0.000 1.003 146 F CB 1.536 40.589 39.000 0.089 0.000 1.151 146 F HN 0.703 nan 8.300 nan 0.000 0.474 147 E N 5.900 125.569 120.200 -0.884 0.000 2.275 147 E HA 0.372 4.718 4.350 -0.007 0.000 0.270 147 E C -1.755 174.202 176.600 -1.072 0.000 0.882 147 E CA -0.844 55.086 56.400 -0.784 0.000 0.758 147 E CB 2.451 31.863 29.700 -0.480 0.000 1.195 147 E HN 0.449 nan 8.360 nan 0.000 0.419 148 L N 3.921 124.497 121.223 -1.078 0.000 2.334 148 L HA 0.593 4.928 4.340 -0.007 0.000 0.276 148 L C -1.420 174.985 176.870 -0.774 0.000 1.014 148 L CA -0.467 53.884 54.840 -0.815 0.000 0.815 148 L CB 0.842 42.325 42.059 -0.959 0.000 1.268 148 L HN 0.591 nan 8.230 nan 0.000 0.428 149 F N 2.543 122.370 119.950 -0.206 0.000 2.538 149 F HA 0.427 4.950 4.527 -0.007 0.000 0.325 149 F C 0.539 176.301 175.800 -0.063 0.000 1.066 149 F CA -0.630 57.289 58.000 -0.135 0.000 0.946 149 F CB 1.667 40.581 39.000 -0.144 0.000 1.199 149 F HN 0.601 nan 8.300 nan 0.000 0.473 150 N N -0.227 118.564 118.700 0.151 0.000 2.823 150 N HA 0.255 4.991 4.740 -0.007 0.000 0.324 150 N C 0.646 176.209 175.510 0.090 0.000 1.336 150 N CA -0.525 52.586 53.050 0.102 0.000 0.861 150 N CB 0.035 38.566 38.487 0.074 0.000 1.157 150 N HN 0.510 nan 8.380 nan 0.000 0.585 151 E N -0.510 119.729 120.200 0.064 0.000 2.049 151 E HA -0.091 4.255 4.350 -0.007 0.000 0.198 151 E C 0.218 176.838 176.600 0.033 0.000 1.007 151 E CA 1.507 57.934 56.400 0.046 0.000 0.809 151 E CB 0.022 29.745 29.700 0.039 0.000 0.749 151 E HN 0.348 nan 8.360 nan 0.000 0.450 152 K N 0.080 120.499 120.400 0.032 0.000 3.041 152 K HA 0.158 4.474 4.320 -0.007 0.000 0.243 152 K C -0.203 176.408 176.600 0.018 0.000 1.167 152 K CA 0.455 56.752 56.287 0.017 0.000 1.235 152 K CB -0.122 32.385 32.500 0.012 0.000 1.205 152 K HN 0.329 nan 8.250 nan 0.000 0.448 153 G N 2.716 111.532 108.800 0.026 0.000 2.396 153 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.288 153 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.288 153 G C -0.285 174.683 174.900 0.114 0.000 0.926 153 G CA 0.904 46.008 45.100 0.007 0.000 1.211 153 G HN 0.588 nan 8.290 nan 0.000 0.496 154 E N -0.647 119.689 120.200 0.228 0.000 2.343 154 E HA 0.637 4.983 4.350 -0.007 0.000 0.270 154 E C -0.098 176.549 176.600 0.078 0.000 0.895 154 E CA -1.659 54.867 56.400 0.210 0.000 0.767 154 E CB 1.372 31.090 29.700 0.030 0.000 1.248 154 E HN 0.087 nan 8.360 nan 0.000 0.440 155 L N 3.011 124.104 121.223 -0.216 0.000 2.776 155 L HA -0.122 4.214 4.340 -0.007 0.000 0.283 155 L C 0.926 177.621 176.870 -0.292 0.000 1.194 155 L CA 0.995 55.490 54.840 -0.576 0.000 0.947 155 L CB 0.052 41.686 42.059 -0.709 0.000 1.255 155 L HN 0.822 nan 8.230 nan 0.000 0.481 156 S N 4.583 120.147 115.700 -0.227 0.000 2.355 156 S HA 0.193 4.659 4.470 -0.007 0.000 0.216 156 S C 0.237 174.979 174.600 0.237 0.000 1.037 156 S CA 0.294 58.519 58.200 0.042 0.000 0.955 156 S CB -0.195 63.054 63.200 0.082 0.000 0.877 156 S HN 0.505 nan 8.310 nan 0.000 0.488 157 F N 0.026 119.989 119.950 0.021 0.000 2.626 157 F HA 0.811 5.335 4.527 -0.006 0.000 0.311 157 F C -1.015 174.772 175.800 -0.023 0.000 1.088 157 F CA -1.264 56.738 58.000 0.003 0.000 0.949 157 F CB 1.712 40.702 39.000 -0.016 0.000 1.322 157 F HN -0.160 nan 8.300 nan 0.000 0.461 158 K N 2.943 123.501 120.400 0.264 0.000 2.397 158 K HA 0.633 4.949 4.320 -0.007 0.000 0.253 158 K C -2.209 174.597 176.600 0.343 0.000 0.932 158 K CA -0.901 55.502 56.287 0.193 0.000 0.795 158 K CB 2.293 34.862 32.500 0.115 0.000 1.159 158 K HN 0.876 nan 8.250 nan 0.000 0.424 159 L N 5.989 127.495 121.223 0.472 0.000 2.319 159 L HA 0.493 4.829 4.340 -0.007 0.000 0.281 159 L C -1.108 175.922 176.870 0.267 0.000 1.005 159 L CA -0.306 54.775 54.840 0.402 0.000 0.828 159 L CB 1.131 43.469 42.059 0.465 0.000 1.227 159 L HN 0.580 nan 8.230 nan 0.000 0.415 160 I N 4.310 124.985 120.570 0.175 0.000 2.359 160 I HA 0.287 4.452 4.170 -0.007 0.000 0.284 160 I C -0.421 175.758 176.117 0.102 0.000 1.018 160 I CA -0.152 61.222 61.300 0.124 0.000 1.173 160 I CB 1.425 39.475 38.000 0.084 0.000 1.326 160 I HN 0.523 nan 8.210 nan 0.000 0.462 161 T N 6.125 120.737 114.554 0.096 0.000 2.801 161 T HA 0.398 4.744 4.350 -0.007 0.000 0.306 161 T C 0.308 175.043 174.700 0.058 0.000 1.020 161 T CA -0.682 61.461 62.100 0.071 0.000 0.948 161 T CB 0.496 69.401 68.868 0.063 0.000 0.962 161 T HN 0.420 nan 8.240 nan 0.000 0.465 162 R N 1.449 121.977 120.500 0.047 0.000 2.707 162 R HA 0.393 4.729 4.340 -0.007 0.000 0.270 162 R C 1.684 178.004 176.300 0.033 0.000 1.083 162 R CA -0.296 55.828 56.100 0.039 0.000 1.182 162 R CB 0.317 30.637 30.300 0.033 0.000 1.084 162 R HN 0.705 nan 8.270 nan 0.000 0.528 163 A N 1.840 124.677 122.820 0.029 0.000 1.917 163 A HA -0.212 4.104 4.320 -0.007 0.000 0.219 163 A C 1.332 178.929 177.584 0.021 0.000 1.182 163 A CA 2.060 54.112 52.037 0.025 0.000 0.633 163 A CB -0.559 18.454 19.000 0.023 0.000 0.819 163 A HN 0.879 nan 8.150 nan 0.000 0.448 164 D N -1.917 118.495 120.400 0.020 0.000 2.358 164 D HA -0.043 4.593 4.640 -0.007 0.000 0.241 164 D C 0.505 176.816 176.300 0.018 0.000 1.094 164 D CA 0.828 54.839 54.000 0.018 0.000 0.907 164 D CB 0.011 40.821 40.800 0.017 0.000 0.893 164 D HN 0.378 nan 8.370 nan 0.000 0.528 165 K N -1.178 119.235 120.400 0.020 0.000 3.448 165 K HA -0.162 4.154 4.320 -0.007 0.000 0.292 165 K C 0.356 176.971 176.600 0.025 0.000 0.847 165 K CA 1.141 57.440 56.287 0.020 0.000 1.278 165 K CB -2.700 29.808 32.500 0.015 0.000 1.266 165 K HN 0.495 nan 8.250 nan 0.000 0.523 166 S N 1.926 117.641 115.700 0.026 0.000 2.885 166 S HA 0.165 4.631 4.470 -0.007 0.000 0.334 166 S C 0.312 174.935 174.600 0.038 0.000 1.224 166 S CA 0.499 58.717 58.200 0.030 0.000 1.080 166 S CB 0.942 64.159 63.200 0.028 0.000 0.801 166 S HN 0.348 nan 8.310 nan 0.000 0.510 167 S N 2.500 118.226 115.700 0.043 0.000 2.593 167 S HA 0.728 5.194 4.470 -0.007 0.000 0.297 167 S C -0.587 174.054 174.600 0.068 0.000 1.112 167 S CA -0.566 57.669 58.200 0.059 0.000 1.043 167 S CB 1.393 64.626 63.200 0.055 0.000 1.054 167 S HN 0.846 nan 8.310 nan 0.000 0.516 168 T N 3.799 118.406 114.554 0.088 0.000 2.937 168 T HA 0.411 4.757 4.350 -0.007 0.000 0.297 168 T C -1.533 173.248 174.700 0.136 0.000 0.991 168 T CA -0.295 61.853 62.100 0.080 0.000 0.990 168 T CB 0.590 69.480 68.868 0.037 0.000 0.991 168 T HN 0.502 nan 8.240 nan 0.000 0.440 169 F N 2.917 122.844 119.950 -0.039 0.000 2.436 169 F HA 0.606 5.130 4.527 -0.005 0.000 0.340 169 F C -0.108 175.627 175.800 -0.109 0.000 1.113 169 F CA -0.788 57.194 58.000 -0.031 0.000 1.022 169 F CB 1.024 40.004 39.000 -0.033 0.000 1.128 169 F HN 0.459 nan 8.300 nan 0.000 0.466 170 E N 6.448 126.114 120.200 -0.890 0.000 2.218 170 E HA 0.354 4.700 4.350 -0.007 0.000 0.263 170 E C -1.749 174.237 176.600 -1.024 0.000 0.879 170 E CA -0.981 54.905 56.400 -0.857 0.000 0.762 170 E CB 2.523 31.905 29.700 -0.528 0.000 1.166 170 E HN 0.510 nan 8.360 nan 0.000 0.415 171 L N 3.969 124.662 121.223 -0.884 0.000 2.296 171 L HA 0.504 4.840 4.340 -0.007 0.000 0.286 171 L C -1.476 175.095 176.870 -0.499 0.000 1.023 171 L CA -0.261 54.313 54.840 -0.443 0.000 0.812 171 L CB 0.495 42.552 42.059 -0.003 0.000 1.223 171 L HN 0.389 nan 8.230 nan 0.000 0.421 172 F N 2.873 122.784 119.950 -0.065 0.000 2.458 172 F HA 0.458 4.981 4.527 -0.007 0.000 0.330 172 F C 0.576 176.365 175.800 -0.018 0.000 1.082 172 F CA -0.774 57.181 58.000 -0.076 0.000 0.995 172 F CB 1.045 39.983 39.000 -0.104 0.000 1.170 172 F HN 0.624 nan 8.300 nan 0.000 0.478 173 N N 0.087 118.878 118.700 0.150 0.000 2.322 173 N HA 0.098 4.834 4.740 -0.007 0.000 0.270 173 N C 0.230 175.801 175.510 0.103 0.000 1.286 173 N CA -0.522 52.591 53.050 0.105 0.000 0.948 173 N CB 0.019 38.552 38.487 0.077 0.000 1.164 173 N HN 0.657 nan 8.380 nan 0.000 0.551 174 E N -2.285 117.959 120.200 0.073 0.000 2.505 174 E HA -0.072 4.274 4.350 -0.007 0.000 0.197 174 E C 0.804 177.429 176.600 0.041 0.000 1.111 174 E CA 0.680 57.114 56.400 0.056 0.000 0.887 174 E CB -0.105 29.625 29.700 0.049 0.000 0.913 174 E HN 0.658 nan 8.360 nan 0.000 0.517 175 K N 0.443 120.870 120.400 0.044 0.000 2.374 175 K HA 0.126 4.442 4.320 -0.007 0.000 0.202 175 K C 0.748 177.354 176.600 0.011 0.000 1.040 175 K CA 0.536 56.838 56.287 0.025 0.000 1.085 175 K CB 0.237 32.754 32.500 0.028 0.000 0.873 175 K HN 0.270 nan 8.250 nan 0.000 0.539 176 G N 2.223 111.040 108.800 0.029 0.000 2.246 176 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.273 176 G HA3 -0.212 3.743 3.960 -0.007 0.000 0.273 176 G C -0.416 174.519 174.900 0.059 0.000 1.055 176 G CA 0.356 45.436 45.100 -0.033 0.000 0.851 176 G HN 0.380 nan 8.290 nan 0.000 0.500 177 E N -1.022 119.259 120.200 0.135 0.000 2.239 177 E HA 0.566 4.912 4.350 -0.007 0.000 0.261 177 E C 0.960 177.624 176.600 0.106 0.000 1.016 177 E CA -0.947 55.520 56.400 0.112 0.000 0.882 177 E CB 1.298 31.012 29.700 0.023 0.000 1.190 177 E HN 0.252 nan 8.360 nan 0.000 0.415 178 L N 0.943 122.018 121.223 -0.247 0.000 2.461 178 L HA -0.016 4.320 4.340 -0.007 0.000 0.272 178 L C 1.422 178.028 176.870 -0.439 0.000 1.197 178 L CA 0.498 54.917 54.840 -0.702 0.000 0.836 178 L CB 0.681 41.891 42.059 -1.416 0.000 1.105 178 L HN 0.513 nan 8.230 nan 0.000 0.477 179 S N 2.256 117.786 115.700 -0.284 0.000 2.670 179 S HA 0.227 4.693 4.470 -0.007 0.000 0.241 179 S C -0.228 174.534 174.600 0.270 0.000 1.077 179 S CA -0.343 57.884 58.200 0.045 0.000 0.899 179 S CB 0.429 63.662 63.200 0.055 0.000 0.835 179 S HN 0.470 nan 8.310 nan 0.000 0.481 180 F N 1.467 121.378 119.950 -0.065 0.000 2.635 180 F HA 0.598 5.122 4.527 -0.005 0.000 0.314 180 F C -1.436 174.293 175.800 -0.119 0.000 1.119 180 F CA -0.634 57.359 58.000 -0.012 0.000 1.000 180 F CB 1.313 40.295 39.000 -0.029 0.000 1.278 180 F HN -0.068 nan 8.300 nan 0.000 0.446 181 K N 6.457 126.342 120.400 -0.859 0.000 2.482 181 K HA 0.653 4.969 4.320 -0.007 0.000 0.251 181 K C -2.419 173.644 176.600 -0.894 0.000 0.936 181 K CA -0.868 54.979 56.287 -0.732 0.000 0.791 181 K CB 2.205 34.556 32.500 -0.248 0.000 1.213 181 K HN 0.746 nan 8.250 nan 0.000 0.428 182 L N 5.695 126.575 121.223 -0.573 0.000 2.381 182 L HA 0.579 4.915 4.340 -0.007 0.000 0.274 182 L C -1.648 175.195 176.870 -0.045 0.000 0.988 182 L CA -0.364 54.323 54.840 -0.254 0.000 0.824 182 L CB 1.471 43.498 42.059 -0.053 0.000 1.263 182 L HN 0.611 nan 8.230 nan 0.000 0.410 183 I N 4.009 124.575 120.570 -0.006 0.000 2.436 183 I HA 0.456 4.622 4.170 -0.007 0.000 0.289 183 I C -0.582 175.564 176.117 0.047 0.000 1.010 183 I CA -0.339 60.973 61.300 0.021 0.000 1.098 183 I CB 2.172 40.177 38.000 0.008 0.000 1.266 183 I HN 0.563 nan 8.210 nan 0.000 0.434 184 T N 5.231 119.814 114.554 0.048 0.000 2.809 184 T HA 0.459 4.805 4.350 -0.007 0.000 0.296 184 T C 0.053 174.774 174.700 0.036 0.000 1.015 184 T CA -0.745 61.383 62.100 0.046 0.000 0.954 184 T CB 0.897 69.793 68.868 0.047 0.000 0.950 184 T HN 0.373 nan 8.240 nan 0.000 0.450 185 R N 1.330 121.849 120.500 0.032 0.000 2.801 185 R HA 0.516 4.852 4.340 -0.007 0.000 0.273 185 R C 1.814 178.128 176.300 0.023 0.000 1.080 185 R CA 0.179 56.295 56.100 0.026 0.000 1.197 185 R CB -0.024 30.291 30.300 0.024 0.000 1.109 185 R HN 0.733 nan 8.270 nan 0.000 0.535 186 A N 1.096 123.928 122.820 0.020 0.000 1.940 186 A HA -0.197 4.119 4.320 -0.007 0.000 0.219 186 A C 1.052 178.645 177.584 0.015 0.000 1.176 186 A CA 2.067 54.115 52.037 0.017 0.000 0.631 186 A CB -0.660 18.350 19.000 0.016 0.000 0.814 186 A HN 0.835 nan 8.150 nan 0.000 0.446 187 D N -2.686 117.723 120.400 0.015 0.000 2.319 187 D HA 0.151 4.787 4.640 -0.007 0.000 0.230 187 D C 0.499 176.807 176.300 0.013 0.000 1.094 187 D CA 0.338 54.346 54.000 0.013 0.000 0.856 187 D CB 0.100 40.908 40.800 0.013 0.000 0.915 187 D HN 0.229 nan 8.370 nan 0.000 0.517 188 K N -0.878 119.532 120.400 0.016 0.000 3.587 188 K HA -0.174 4.142 4.320 -0.007 0.000 0.294 188 K C 0.045 176.658 176.600 0.021 0.000 1.279 188 K CA 1.065 57.363 56.287 0.017 0.000 1.004 188 K CB -2.297 30.209 32.500 0.011 0.000 1.276 188 K HN 0.469 nan 8.250 nan 0.000 0.459 189 S N 0.336 116.049 115.700 0.021 0.000 2.560 189 S HA 0.500 4.966 4.470 -0.007 0.000 0.284 189 S C 0.351 174.973 174.600 0.036 0.000 1.327 189 S CA 0.039 58.254 58.200 0.025 0.000 1.055 189 S CB 1.494 64.708 63.200 0.023 0.000 0.868 189 S HN 0.467 nan 8.310 nan 0.000 0.506 190 S N 1.172 116.900 115.700 0.047 0.000 2.697 190 S HA 0.807 5.273 4.470 -0.007 0.000 0.289 190 S C -0.958 173.691 174.600 0.081 0.000 1.149 190 S CA -0.968 57.272 58.200 0.067 0.000 0.850 190 S CB 1.529 64.783 63.200 0.089 0.000 1.151 190 S HN 0.763 nan 8.310 nan 0.000 0.491 191 T N 1.722 116.332 114.554 0.092 0.000 2.881 191 T HA 0.583 4.929 4.350 -0.007 0.000 0.290 191 T C -1.720 173.066 174.700 0.144 0.000 1.000 191 T CA -0.320 61.841 62.100 0.101 0.000 0.978 191 T CB 0.827 69.722 68.868 0.046 0.000 0.997 191 T HN 0.574 nan 8.240 nan 0.000 0.443 192 F N 2.792 122.761 119.950 0.032 0.000 2.477 192 F HA 0.575 5.098 4.527 -0.007 0.000 0.335 192 F C -0.294 175.551 175.800 0.075 0.000 1.130 192 F CA -0.520 57.526 58.000 0.076 0.000 0.948 192 F CB 1.011 40.123 39.000 0.186 0.000 1.154 192 F HN 0.488 nan 8.300 nan 0.000 0.439 193 E N 6.819 126.814 120.200 -0.341 0.000 2.266 193 E HA 0.569 4.915 4.350 -0.007 0.000 0.268 193 E C -1.426 175.017 176.600 -0.262 0.000 0.879 193 E CA -0.930 55.325 56.400 -0.241 0.000 0.762 193 E CB 3.119 32.650 29.700 -0.281 0.000 1.199 193 E HN 0.579 nan 8.360 nan 0.000 0.422 194 L N 2.409 123.530 121.223 -0.169 0.000 2.370 194 L HA 0.601 4.937 4.340 -0.007 0.000 0.266 194 L C -1.120 175.592 176.870 -0.264 0.000 1.002 194 L CA -0.854 53.985 54.840 -0.002 0.000 0.818 194 L CB 1.207 43.365 42.059 0.165 0.000 1.325 194 L HN 0.470 nan 8.230 nan 0.000 0.418 195 F N 0.511 120.502 119.950 0.067 0.000 2.546 195 F HA 0.415 4.937 4.527 -0.008 0.000 0.320 195 F C 0.369 176.199 175.800 0.050 0.000 1.076 195 F CA -0.889 57.138 58.000 0.044 0.000 0.928 195 F CB 1.593 40.595 39.000 0.004 0.000 1.189 195 F HN 0.524 nan 8.300 nan 0.000 0.465 196 N N 0.362 119.195 118.700 0.222 0.000 2.366 196 N HA 0.119 4.855 4.740 -0.007 0.000 0.277 196 N C 0.493 176.082 175.510 0.132 0.000 1.275 196 N CA -0.441 52.694 53.050 0.142 0.000 0.964 196 N CB 0.269 38.818 38.487 0.104 0.000 1.167 196 N HN 0.519 nan 8.380 nan 0.000 0.568 197 E N -0.303 119.951 120.200 0.091 0.000 2.209 197 E HA -0.135 4.210 4.350 -0.007 0.000 0.196 197 E C 0.803 177.445 176.600 0.070 0.000 0.993 197 E CA 1.546 57.990 56.400 0.073 0.000 0.819 197 E CB -0.316 29.417 29.700 0.055 0.000 0.745 197 E HN 0.653 nan 8.360 nan 0.000 0.477 198 K N -0.479 119.967 120.400 0.076 0.000 2.444 198 K HA 0.191 4.507 4.320 -0.007 0.000 0.193 198 K C 0.878 177.526 176.600 0.081 0.000 1.024 198 K CA 0.446 56.774 56.287 0.068 0.000 1.077 198 K CB 0.350 32.886 32.500 0.060 0.000 0.833 198 K HN 0.242 nan 8.250 nan 0.000 0.517 199 G N 1.896 110.765 108.800 0.114 0.000 2.179 199 G HA2 -0.308 3.647 3.960 -0.007 0.000 0.257 199 G HA3 -0.308 3.647 3.960 -0.007 0.000 0.257 199 G C -0.514 174.531 174.900 0.240 0.000 1.010 199 G CA 0.190 45.362 45.100 0.121 0.000 0.736 199 G HN 0.389 nan 8.290 nan 0.000 0.513 200 E N -0.884 119.463 120.200 0.245 0.000 2.343 200 E HA 0.555 4.901 4.350 -0.007 0.000 0.269 200 E C 0.505 177.273 176.600 0.279 0.000 1.047 200 E CA -0.981 55.569 56.400 0.251 0.000 0.874 200 E CB 1.283 31.056 29.700 0.122 0.000 1.033 200 E HN 0.209 nan 8.360 nan 0.000 0.409 201 L N 2.444 123.734 121.223 0.111 0.000 2.499 201 L HA -0.022 4.314 4.340 -0.007 0.000 0.273 201 L C 0.697 177.476 176.870 -0.151 0.000 1.195 201 L CA 0.927 55.572 54.840 -0.326 0.000 0.882 201 L CB 0.646 42.510 42.059 -0.325 0.000 1.133 201 L HN 0.689 nan 8.230 nan 0.000 0.483 202 S N 3.741 119.358 115.700 -0.139 0.000 2.575 202 S HA 0.248 4.714 4.470 -0.007 0.000 0.230 202 S C 0.067 174.723 174.600 0.092 0.000 1.062 202 S CA -0.271 57.934 58.200 0.009 0.000 0.913 202 S CB 0.015 63.255 63.200 0.066 0.000 0.837 202 S HN 0.415 nan 8.310 nan 0.000 0.487 203 F N 1.973 121.859 119.950 -0.107 0.000 2.562 203 F HA 0.688 5.211 4.527 -0.006 0.000 0.319 203 F C -0.947 174.852 175.800 -0.001 0.000 1.154 203 F CA -0.737 57.259 58.000 -0.007 0.000 0.931 203 F CB 1.665 40.697 39.000 0.054 0.000 1.198 203 F HN -0.059 nan 8.300 nan 0.000 0.444 204 K N 6.478 126.583 120.400 -0.491 0.000 2.426 204 K HA 0.649 4.965 4.320 -0.007 0.000 0.254 204 K C -2.225 174.191 176.600 -0.307 0.000 0.936 204 K CA -0.912 55.236 56.287 -0.232 0.000 0.801 204 K CB 1.795 34.250 32.500 -0.075 0.000 1.139 204 K HN 0.702 nan 8.250 nan 0.000 0.424 205 L N 6.571 127.776 121.223 -0.030 0.000 2.342 205 L HA 0.501 4.837 4.340 -0.007 0.000 0.276 205 L C -1.377 175.547 176.870 0.089 0.000 0.997 205 L CA -0.316 54.531 54.840 0.011 0.000 0.838 205 L CB 1.172 43.315 42.059 0.139 0.000 1.224 205 L HN 0.612 nan 8.230 nan 0.000 0.416 206 I N 4.502 125.096 120.570 0.040 0.000 2.297 206 I HA 0.284 4.450 4.170 -0.007 0.000 0.291 206 I C -0.098 176.029 176.117 0.016 0.000 1.033 206 I CA -0.200 61.131 61.300 0.052 0.000 1.253 206 I CB 1.214 39.256 38.000 0.069 0.000 1.396 206 I HN 0.532 nan 8.210 nan 0.000 0.476 207 T N 6.491 121.063 114.554 0.029 0.000 2.744 207 T HA 0.405 4.751 4.350 -0.007 0.000 0.291 207 T C 0.366 175.073 174.700 0.012 0.000 0.957 207 T CA -0.641 61.464 62.100 0.009 0.000 1.002 207 T CB 0.681 69.556 68.868 0.012 0.000 0.919 207 T HN 0.458 nan 8.240 nan 0.000 0.468 208 R N 1.395 121.895 120.500 0.000 0.000 2.583 208 R HA 0.520 4.856 4.340 -0.007 0.000 0.268 208 R C 1.693 177.995 176.300 0.004 0.000 1.101 208 R CA -0.546 55.557 56.100 0.005 0.000 1.180 208 R CB 0.272 30.572 30.300 0.000 0.000 1.128 208 R HN 0.696 nan 8.270 nan 0.000 0.568 209 A N 1.226 124.050 122.820 0.007 0.000 1.940 209 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 209 A C 1.423 179.007 177.584 -0.000 0.000 1.176 209 A CA 2.045 54.085 52.037 0.006 0.000 0.631 209 A CB -0.505 18.500 19.000 0.009 0.000 0.814 209 A HN 0.865 nan 8.150 nan 0.000 0.446 210 D N -2.446 117.952 120.400 -0.003 0.000 2.355 210 D HA 0.249 4.885 4.640 -0.007 0.000 0.218 210 D C 1.214 177.502 176.300 -0.019 0.000 1.004 210 D CA 1.169 55.163 54.000 -0.010 0.000 0.880 210 D CB -0.415 40.380 40.800 -0.009 0.000 0.911 210 D HN 0.829 nan 8.370 nan 0.000 0.528 211 G N 0.031 108.819 108.800 -0.020 0.000 2.195 211 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.224 211 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.224 211 G C 0.534 175.409 174.900 -0.042 0.000 0.990 211 G CA 0.394 45.477 45.100 -0.029 0.000 0.639 211 G HN 0.793 nan 8.290 nan 0.000 0.514 212 T N -0.910 113.617 114.554 -0.045 0.000 2.813 212 T HA 0.691 5.037 4.350 -0.007 0.000 0.297 212 T C 0.260 174.927 174.700 -0.056 0.000 1.036 212 T CA 0.045 62.107 62.100 -0.063 0.000 1.044 212 T CB 1.502 70.330 68.868 -0.066 0.000 0.993 212 T HN 0.610 nan 8.240 nan 0.000 0.535 213 R N 0.664 121.120 120.500 -0.074 0.000 2.725 213 R HA 0.597 4.933 4.340 -0.007 0.000 0.277 213 R C -1.242 174.988 176.300 -0.117 0.000 0.987 213 R CA -0.943 55.110 56.100 -0.079 0.000 0.901 213 R CB 1.889 32.140 30.300 -0.081 0.000 1.207 213 R HN 0.525 nan 8.270 nan 0.000 0.463 214 L N 2.285 123.423 121.223 -0.142 0.000 2.325 214 L HA 0.379 4.715 4.340 -0.007 0.000 0.281 214 L C -0.216 176.398 176.870 -0.427 0.000 1.004 214 L CA -0.401 54.267 54.840 -0.288 0.000 0.823 214 L CB 1.667 43.599 42.059 -0.212 0.000 1.236 214 L HN 0.693 nan 8.230 nan 0.000 0.415 215 E N 2.478 122.350 120.200 -0.546 0.000 2.244 215 E HA 0.616 4.961 4.350 -0.007 0.000 0.266 215 E C -1.723 174.425 176.600 -0.754 0.000 0.914 215 E CA -0.819 55.244 56.400 -0.562 0.000 0.794 215 E CB 1.937 31.439 29.700 -0.331 0.000 1.210 215 E HN 0.317 nan 8.360 nan 0.000 0.414 216 Y N 0.459 120.545 120.300 -0.357 0.000 2.386 216 Y HA 0.405 4.951 4.550 -0.007 0.000 0.334 216 Y C -0.456 175.267 175.900 -0.294 0.000 1.002 216 Y CA -0.699 57.248 58.100 -0.255 0.000 1.068 216 Y CB 2.574 40.905 38.460 -0.215 0.000 1.203 216 Y HN 0.711 nan 8.280 nan 0.000 0.443 217 T N -1.797 112.775 114.554 0.030 0.000 2.916 217 T HA 0.611 4.957 4.350 -0.007 0.000 0.292 217 T C 0.662 175.426 174.700 0.106 0.000 1.055 217 T CA -0.657 61.516 62.100 0.122 0.000 1.009 217 T CB 1.679 70.661 68.868 0.189 0.000 1.118 217 T HN 1.275 nan 8.240 nan 0.000 0.497 218 G N 1.209 110.083 108.800 0.124 0.000 2.356 218 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.296 218 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.296 218 G C 0.004 174.935 174.900 0.053 0.000 1.022 218 G CA 0.051 45.199 45.100 0.081 0.000 0.961 218 G HN 0.954 nan 8.290 nan 0.000 0.510 219 I N 0.513 121.108 120.570 0.041 0.000 2.533 219 I HA 0.173 4.339 4.170 -0.007 0.000 0.284 219 I C 1.038 177.159 176.117 0.007 0.000 1.109 219 I CA -0.119 61.183 61.300 0.004 0.000 1.412 219 I CB 0.534 38.508 38.000 -0.042 0.000 1.396 219 I HN 0.015 nan 8.210 nan 0.000 0.543 220 K N 3.820 124.222 120.400 0.003 0.000 2.209 220 K HA 0.260 4.576 4.320 -0.007 0.000 0.238 220 K C 1.210 177.813 176.600 0.005 0.000 1.028 220 K CA -0.344 55.949 56.287 0.010 0.000 0.935 220 K CB 0.561 33.067 32.500 0.009 0.000 1.162 220 K HN 0.633 nan 8.250 nan 0.000 0.485 221 S N -0.184 115.523 115.700 0.013 0.000 2.507 221 S HA -0.127 4.339 4.470 -0.007 0.000 0.235 221 S C 0.804 175.408 174.600 0.006 0.000 0.988 221 S CA 1.158 59.367 58.200 0.016 0.000 0.944 221 S CB -0.313 62.901 63.200 0.022 0.000 0.762 221 S HN 0.646 nan 8.310 nan 0.000 0.526 222 D N 0.003 120.401 120.400 -0.002 0.000 2.427 222 D HA 0.287 4.923 4.640 -0.007 0.000 0.224 222 D C 1.324 177.609 176.300 -0.024 0.000 1.157 222 D CA 0.311 54.305 54.000 -0.010 0.000 0.828 222 D CB -0.392 40.403 40.800 -0.007 0.000 0.974 222 D HN 0.451 nan 8.370 nan 0.000 0.498 223 G N 0.648 109.428 108.800 -0.034 0.000 2.267 223 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.257 223 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.257 223 G C 0.475 175.336 174.900 -0.064 0.000 0.998 223 G CA 0.568 45.631 45.100 -0.063 0.000 0.620 223 G HN 0.910 nan 8.290 nan 0.000 0.529 224 S N 0.193 115.872 115.700 -0.035 0.000 2.576 224 S HA 0.727 5.193 4.470 -0.007 0.000 0.276 224 S C 0.538 175.133 174.600 -0.009 0.000 1.339 224 S CA 1.028 59.215 58.200 -0.022 0.000 1.039 224 S CB 1.892 65.086 63.200 -0.009 0.000 0.902 224 S HN 2.076 nan 8.310 nan 0.000 0.516 225 G N 1.628 110.435 108.800 0.011 0.000 2.489 225 G HA2 0.524 4.480 3.960 -0.007 0.000 0.305 225 G HA3 0.524 4.480 3.960 -0.007 0.000 0.305 225 G C -1.992 172.946 174.900 0.063 0.000 1.311 225 G CA -1.083 44.040 45.100 0.039 0.000 0.813 225 G HN 0.690 nan 8.290 nan 0.000 0.480 226 K N -0.305 120.136 120.400 0.068 0.000 2.110 226 K HA 0.817 5.133 4.320 -0.007 0.000 0.263 226 K C -0.040 176.597 176.600 0.062 0.000 0.975 226 K CA -0.002 56.317 56.287 0.053 0.000 0.895 226 K CB 1.872 34.392 32.500 0.033 0.000 1.060 226 K HN 0.890 nan 8.250 nan 0.000 0.448 227 A N 2.039 124.867 122.820 0.013 0.000 2.435 227 A HA 0.712 5.028 4.320 -0.007 0.000 0.304 227 A C -1.174 176.316 177.584 -0.156 0.000 1.064 227 A CA -0.799 51.169 52.037 -0.116 0.000 0.727 227 A CB 1.131 20.126 19.000 -0.008 0.000 1.284 227 A HN 0.571 nan 8.150 nan 0.000 0.415 228 K N 0.632 120.872 120.400 -0.266 0.000 2.469 228 K HA 0.488 4.804 4.320 -0.007 0.000 0.254 228 K C -1.341 175.129 176.600 -0.217 0.000 0.939 228 K CA -0.480 55.702 56.287 -0.176 0.000 0.812 228 K CB 2.788 35.209 32.500 -0.132 0.000 1.301 228 K HN 0.792 nan 8.250 nan 0.000 0.433 229 E N 2.153 122.275 120.200 -0.129 0.000 2.155 229 E HA 0.221 4.567 4.350 -0.007 0.000 0.264 229 E C -1.368 175.171 176.600 -0.101 0.000 0.886 229 E CA -0.693 55.637 56.400 -0.117 0.000 0.752 229 E CB 1.409 31.067 29.700 -0.071 0.000 1.133 229 E HN 0.179 nan 8.360 nan 0.000 0.414 230 V N 6.869 126.712 119.914 -0.119 0.000 2.339 230 V HA 0.231 4.346 4.120 -0.007 0.000 0.261 230 V C 0.260 176.250 176.094 -0.175 0.000 1.058 230 V CA -0.242 61.981 62.300 -0.128 0.000 0.897 230 V CB -0.077 31.684 31.823 -0.102 0.000 1.052 230 V HN 0.704 nan 8.190 nan 0.000 0.480 231 L N 3.133 124.180 121.223 -0.294 0.000 2.544 231 L HA 0.573 4.909 4.340 -0.007 0.000 0.256 231 L C 0.486 177.108 176.870 -0.413 0.000 1.097 231 L CA -1.145 53.451 54.840 -0.407 0.000 0.812 231 L CB 0.648 42.307 42.059 -0.666 0.000 1.440 231 L HN 0.327 nan 8.230 nan 0.000 0.496 232 K N 0.374 120.556 120.400 -0.365 0.000 2.278 232 K HA 0.369 4.685 4.320 -0.007 0.000 0.289 232 K C 0.386 176.867 176.600 -0.198 0.000 1.080 232 K CA 0.931 57.090 56.287 -0.214 0.000 0.934 232 K CB -0.267 32.165 32.500 -0.113 0.000 1.093 232 K HN 0.689 nan 8.250 nan 0.000 0.459 233 G N 2.861 111.590 108.800 -0.118 0.000 2.307 233 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.210 233 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.210 233 G C -0.555 174.427 174.900 0.136 0.000 1.005 233 G CA 0.217 45.344 45.100 0.045 0.000 0.634 233 G HN 0.666 nan 8.290 nan 0.000 0.496 234 Y N -1.393 118.899 120.300 -0.013 0.000 2.689 234 Y HA 0.809 5.355 4.550 -0.007 0.000 0.333 234 Y C -0.424 175.468 175.900 -0.013 0.000 1.190 234 Y CA -1.176 56.917 58.100 -0.012 0.000 1.063 234 Y CB 1.502 39.956 38.460 -0.010 0.000 1.294 234 Y HN 1.105 nan 8.280 nan 0.000 0.466 235 V N 0.780 120.787 119.914 0.155 0.000 2.841 235 V HA 0.722 4.838 4.120 -0.007 0.000 0.310 235 V C -1.671 174.499 176.094 0.127 0.000 1.090 235 V CA -1.077 61.260 62.300 0.063 0.000 0.930 235 V CB 1.612 33.439 31.823 0.007 0.000 1.014 235 V HN 0.877 nan 8.190 nan 0.000 0.425 236 L N 3.907 125.187 121.223 0.096 0.000 2.322 236 L HA 0.720 5.056 4.340 -0.007 0.000 0.279 236 L C 0.211 177.093 176.870 0.020 0.000 1.036 236 L CA -0.364 54.524 54.840 0.080 0.000 0.807 236 L CB 1.559 43.681 42.059 0.105 0.000 1.226 236 L HN 0.728 nan 8.230 nan 0.000 0.433 237 E N 0.605 120.814 120.200 0.016 0.000 2.263 237 E HA 0.805 5.151 4.350 -0.007 0.000 0.264 237 E C -0.213 176.385 176.600 -0.003 0.000 0.923 237 E CA -0.536 55.861 56.400 -0.005 0.000 0.802 237 E CB 2.621 32.321 29.700 -0.000 0.000 1.228 237 E HN 0.771 nan 8.360 nan 0.000 0.417 238 G N 0.214 109.009 108.800 -0.007 0.000 2.512 238 G HA2 0.207 4.163 3.960 -0.007 0.000 0.181 238 G HA3 0.207 4.163 3.960 -0.007 0.000 0.181 238 G C -1.174 173.733 174.900 0.011 0.000 1.173 238 G CA -0.213 44.888 45.100 0.001 0.000 0.988 238 G HN 0.534 nan 8.290 nan 0.000 0.485 239 T N -1.145 113.422 114.554 0.022 0.000 2.906 239 T HA 0.705 5.050 4.350 -0.007 0.000 0.295 239 T C -1.117 173.623 174.700 0.067 0.000 1.075 239 T CA -0.571 61.551 62.100 0.037 0.000 1.005 239 T CB 2.308 71.187 68.868 0.018 0.000 1.136 239 T HN 1.157 nan 8.240 nan 0.000 0.498 240 L N 0.716 121.985 121.223 0.077 0.000 2.331 240 L HA 0.859 5.195 4.340 -0.007 0.000 0.275 240 L C -0.356 176.511 176.870 -0.006 0.000 1.022 240 L CA 0.167 55.038 54.840 0.052 0.000 0.812 240 L CB 2.093 44.176 42.059 0.039 0.000 1.257 240 L HN 0.956 nan 8.230 nan 0.000 0.435 241 T N 2.324 116.859 114.554 -0.033 0.000 2.896 241 T HA 0.550 4.896 4.350 -0.007 0.000 0.297 241 T C 0.944 175.609 174.700 -0.058 0.000 1.108 241 T CA 0.102 62.179 62.100 -0.038 0.000 1.004 241 T CB 1.780 70.633 68.868 -0.026 0.000 1.159 241 T HN 0.824 nan 8.240 nan 0.000 0.499 242 A N 1.398 124.188 122.820 -0.050 0.000 1.985 242 A HA -0.220 4.096 4.320 -0.007 0.000 0.223 242 A C 1.754 179.303 177.584 -0.058 0.000 1.189 242 A CA 2.760 54.764 52.037 -0.054 0.000 0.658 242 A CB -0.638 18.339 19.000 -0.037 0.000 0.820 242 A HN 0.929 nan 8.150 nan 0.000 0.464 243 E N -0.894 119.277 120.200 -0.048 0.000 2.340 243 E HA 0.156 4.502 4.350 -0.007 0.000 0.198 243 E C 0.366 176.937 176.600 -0.049 0.000 0.961 243 E CA 0.540 56.914 56.400 -0.045 0.000 0.905 243 E CB -0.053 29.628 29.700 -0.033 0.000 0.884 243 E HN 0.704 nan 8.360 nan 0.000 0.491 244 K N -0.094 120.278 120.400 -0.047 0.000 2.546 244 K HA 0.389 4.704 4.320 -0.007 0.000 0.264 244 K C -1.164 175.429 176.600 -0.012 0.000 0.937 244 K CA -0.799 55.468 56.287 -0.034 0.000 0.833 244 K CB 1.740 34.219 32.500 -0.035 0.000 1.378 244 K HN -0.231 nan 8.250 nan 0.000 0.432 245 T N 1.792 116.360 114.554 0.024 0.000 2.907 245 T HA 0.303 4.649 4.350 -0.007 0.000 0.298 245 T C -0.597 174.109 174.700 0.010 0.000 1.017 245 T CA -0.010 62.134 62.100 0.073 0.000 1.118 245 T CB 0.812 69.765 68.868 0.141 0.000 0.948 245 T HN 0.544 nan 8.240 nan 0.000 0.531 246 T N 4.005 118.564 114.554 0.007 0.000 2.949 246 T HA 0.472 4.818 4.350 -0.007 0.000 0.300 246 T C -0.579 174.111 174.700 -0.017 0.000 0.988 246 T CA -0.571 61.514 62.100 -0.025 0.000 0.993 246 T CB 0.444 69.293 68.868 -0.031 0.000 0.984 246 T HN 0.324 nan 8.240 nan 0.000 0.442 247 L N 3.566 124.771 121.223 -0.029 0.000 2.317 247 L HA 0.886 5.221 4.340 -0.007 0.000 0.281 247 L C -0.227 176.635 176.870 -0.012 0.000 1.024 247 L CA -1.292 53.540 54.840 -0.013 0.000 0.810 247 L CB 1.751 43.809 42.059 -0.002 0.000 1.240 247 L HN 0.456 nan 8.230 nan 0.000 0.427 248 V N 0.990 120.904 119.914 0.001 0.000 2.569 248 V HA 0.658 4.774 4.120 -0.007 0.000 0.301 248 V C -0.619 175.481 176.094 0.011 0.000 1.044 248 V CA -0.613 61.687 62.300 -0.000 0.000 0.874 248 V CB 1.680 33.499 31.823 -0.007 0.000 1.002 248 V HN 0.403 nan 8.190 nan 0.000 0.424 249 V N 4.593 124.517 119.914 0.015 0.000 2.448 249 V HA 0.599 4.714 4.120 -0.007 0.000 0.295 249 V C -0.008 176.091 176.094 0.009 0.000 1.025 249 V CA -0.691 61.618 62.300 0.015 0.000 0.859 249 V CB 1.530 33.366 31.823 0.021 0.000 0.988 249 V HN 0.995 nan 8.190 nan 0.000 0.431 250 K N 3.242 123.645 120.400 0.005 0.000 2.221 250 K HA 0.781 5.097 4.320 -0.007 0.000 0.258 250 K C -0.914 175.687 176.600 0.001 0.000 0.944 250 K CA -0.792 55.497 56.287 0.003 0.000 0.823 250 K CB 2.588 35.090 32.500 0.002 0.000 1.113 250 K HN 0.676 nan 8.250 nan 0.000 0.431 251 E N 1.429 121.630 120.200 0.002 0.000 2.283 251 E HA 0.354 4.700 4.350 -0.007 0.000 0.258 251 E C 0.261 176.862 176.600 0.001 0.000 0.893 251 E CA 0.241 56.641 56.400 -0.000 0.000 0.798 251 E CB 1.084 30.783 29.700 -0.002 0.000 1.242 251 E HN 0.721 nan 8.360 nan 0.000 0.414 252 G N 3.401 112.201 108.800 0.001 0.000 2.596 252 G HA2 -0.427 3.529 3.960 -0.007 0.000 0.304 252 G HA3 -0.427 3.529 3.960 -0.007 0.000 0.304 252 G C 1.034 175.935 174.900 0.002 0.000 1.189 252 G CA 0.986 46.086 45.100 0.001 0.000 0.986 252 G HN 1.072 nan 8.290 nan 0.000 0.548 253 T N -0.986 113.569 114.554 0.002 0.000 3.129 253 T HA 0.416 4.762 4.350 -0.007 0.000 0.251 253 T C 1.013 175.715 174.700 0.003 0.000 1.117 253 T CA 1.277 63.378 62.100 0.002 0.000 1.034 253 T CB 0.050 68.920 68.868 0.003 0.000 0.968 253 T HN 1.897 nan 8.240 nan 0.000 0.526 254 V N 0.900 120.817 119.914 0.005 0.000 2.513 254 V HA 0.727 4.843 4.120 -0.007 0.000 0.299 254 V C -1.051 175.047 176.094 0.006 0.000 1.035 254 V CA -0.360 61.944 62.300 0.007 0.000 0.889 254 V CB 1.887 33.717 31.823 0.012 0.000 0.988 254 V HN 0.302 nan 8.190 nan 0.000 0.440 255 T N 7.683 122.240 114.554 0.005 0.000 2.824 255 T HA 0.621 4.967 4.350 -0.007 0.000 0.282 255 T C -0.796 173.906 174.700 0.003 0.000 0.993 255 T CA -0.236 61.865 62.100 0.002 0.000 0.967 255 T CB 1.307 70.172 68.868 -0.005 0.000 0.960 255 T HN 0.868 nan 8.240 nan 0.000 0.441 256 L N 2.601 123.829 121.223 0.008 0.000 2.322 256 L HA 0.752 5.088 4.340 -0.007 0.000 0.281 256 L C -0.603 176.258 176.870 -0.016 0.000 1.014 256 L CA 0.024 54.870 54.840 0.010 0.000 0.815 256 L CB 1.797 43.887 42.059 0.052 0.000 1.247 256 L HN 0.589 nan 8.230 nan 0.000 0.421 257 S N 4.319 119.980 115.700 -0.065 0.000 2.605 257 S HA 0.451 4.917 4.470 -0.007 0.000 0.308 257 S C -0.838 173.645 174.600 -0.195 0.000 1.113 257 S CA -0.674 57.466 58.200 -0.100 0.000 1.049 257 S CB 1.139 64.281 63.200 -0.097 0.000 1.001 257 S HN 0.539 nan 8.310 nan 0.000 0.480 258 K N 3.074 123.372 120.400 -0.170 0.000 2.263 258 K HA 0.328 4.644 4.320 -0.007 0.000 0.272 258 K C -1.011 175.476 176.600 -0.188 0.000 1.033 258 K CA -0.393 55.741 56.287 -0.254 0.000 0.884 258 K CB 0.310 32.713 32.500 -0.161 0.000 1.107 258 K HN 0.555 nan 8.250 nan 0.000 0.460 259 N N 4.334 122.890 118.700 -0.240 0.000 2.444 259 N HA 0.330 5.066 4.740 -0.007 0.000 0.262 259 N C -1.168 174.260 175.510 -0.137 0.000 0.974 259 N CA -0.491 52.462 53.050 -0.162 0.000 0.933 259 N CB 1.307 39.689 38.487 -0.175 0.000 1.137 259 N HN 0.352 nan 8.380 nan 0.000 0.498 260 I N 1.367 121.896 120.570 -0.068 0.000 2.354 260 I HA 0.302 4.468 4.170 -0.007 0.000 0.292 260 I C 0.508 176.615 176.117 -0.017 0.000 0.989 260 I CA -0.633 60.647 61.300 -0.033 0.000 1.188 260 I CB 1.490 39.492 38.000 0.004 0.000 1.342 260 I HN 0.483 nan 8.210 nan 0.000 0.457 261 S N 4.311 120.001 115.700 -0.017 0.000 2.681 261 S HA 0.360 4.826 4.470 -0.007 0.000 0.270 261 S C 1.101 175.691 174.600 -0.017 0.000 1.209 261 S CA -0.644 57.545 58.200 -0.019 0.000 0.988 261 S CB 1.418 64.608 63.200 -0.016 0.000 1.006 261 S HN 0.707 nan 8.310 nan 0.000 0.558 262 K N 0.835 121.221 120.400 -0.024 0.000 2.056 262 K HA -0.261 4.055 4.320 -0.007 0.000 0.225 262 K C 2.232 178.820 176.600 -0.020 0.000 1.053 262 K CA 2.386 58.656 56.287 -0.029 0.000 0.966 262 K CB -0.890 31.596 32.500 -0.024 0.000 0.735 262 K HN 0.678 nan 8.250 nan 0.000 0.455 263 S N -2.012 113.683 115.700 -0.009 0.000 2.455 263 S HA -0.020 4.446 4.470 -0.007 0.000 0.199 263 S C 1.245 175.848 174.600 0.006 0.000 1.169 263 S CA 1.311 59.511 58.200 0.000 0.000 1.503 263 S CB -0.123 63.081 63.200 0.006 0.000 0.960 263 S HN 0.544 nan 8.310 nan 0.000 0.385 264 G N 0.964 109.771 108.800 0.012 0.000 5.310 264 G HA2 0.213 4.169 3.960 -0.007 0.000 0.203 264 G HA3 0.213 4.169 3.960 -0.007 0.000 0.203 264 G C -0.950 173.964 174.900 0.024 0.000 0.800 264 G CA -0.502 44.610 45.100 0.020 0.000 0.754 264 G HN 0.541 nan 8.290 nan 0.000 0.308 265 E N 1.256 121.467 120.200 0.020 0.000 2.217 265 E HA 0.287 4.632 4.350 -0.007 0.000 0.279 265 E C -0.123 176.482 176.600 0.007 0.000 1.068 265 E CA -0.417 56.001 56.400 0.031 0.000 0.882 265 E CB 2.622 32.345 29.700 0.038 0.000 1.039 265 E HN -0.015 nan 8.360 nan 0.000 0.418 266 V N 3.396 123.322 119.914 0.020 0.000 2.508 266 V HA 0.114 4.230 4.120 -0.007 0.000 0.281 266 V C 0.446 176.473 176.094 -0.112 0.000 1.041 266 V CA 0.100 62.366 62.300 -0.056 0.000 1.016 266 V CB 0.824 32.641 31.823 -0.011 0.000 0.984 266 V HN 0.794 nan 8.190 nan 0.000 0.478 267 S N 4.709 120.183 115.700 -0.376 0.000 2.540 267 S HA 0.831 5.296 4.470 -0.007 0.000 0.275 267 S C -1.213 172.718 174.600 -1.115 0.000 1.123 267 S CA -0.725 56.981 58.200 -0.823 0.000 0.907 267 S CB 2.054 64.980 63.200 -0.457 0.000 1.081 267 S HN 0.367 nan 8.310 nan 0.000 0.476 268 V N 2.749 121.556 119.914 -1.845 0.000 2.680 268 V HA 0.779 4.895 4.120 -0.007 0.000 0.309 268 V C -0.289 175.412 176.094 -0.656 0.000 1.052 268 V CA -0.564 61.041 62.300 -1.159 0.000 0.908 268 V CB 1.524 32.586 31.823 -1.268 0.000 1.001 268 V HN 1.089 nan 8.190 nan 0.000 0.431 269 E N 4.332 124.329 120.200 -0.339 0.000 2.429 269 E HA 0.791 5.137 4.350 -0.007 0.000 0.276 269 E C -1.955 174.602 176.600 -0.071 0.000 0.953 269 E CA -0.957 55.351 56.400 -0.153 0.000 0.787 269 E CB 3.218 32.836 29.700 -0.136 0.000 1.307 269 E HN 0.565 nan 8.360 nan 0.000 0.458 270 L N 2.389 123.600 121.223 -0.019 0.000 2.470 270 L HA 0.503 4.839 4.340 -0.007 0.000 0.268 270 L C -2.017 174.856 176.870 0.005 0.000 0.964 270 L CA -0.500 54.342 54.840 0.003 0.000 0.839 270 L CB 1.802 43.883 42.059 0.036 0.000 1.276 270 L HN 0.818 nan 8.230 nan 0.000 0.403 271 N N 1.882 120.582 118.700 0.001 0.000 2.269 271 N HA 0.475 5.211 4.740 -0.007 0.000 0.304 271 N C -1.847 173.666 175.510 0.005 0.000 1.072 271 N CA -0.652 52.399 53.050 0.002 0.000 0.802 271 N CB 2.109 40.594 38.487 -0.004 0.000 1.348 271 N HN 0.426 nan 8.380 nan 0.000 0.484 272 D N 1.005 121.408 120.400 0.006 0.000 2.481 272 D HA 0.199 4.835 4.640 -0.007 0.000 0.246 272 D C 0.508 176.810 176.300 0.004 0.000 1.109 272 D CA -0.488 53.516 54.000 0.006 0.000 0.845 272 D CB 1.702 42.507 40.800 0.008 0.000 1.160 272 D HN 0.731 nan 8.370 nan 0.000 0.534 273 T N 0.342 114.897 114.554 0.002 0.000 3.118 273 T HA -0.055 4.291 4.350 -0.007 0.000 0.260 273 T C 0.721 175.422 174.700 0.002 0.000 1.139 273 T CA -0.226 61.875 62.100 0.001 0.000 1.085 273 T CB -0.001 68.867 68.868 0.001 0.000 0.934 273 T HN 0.256 nan 8.240 nan 0.000 0.518 274 D N 2.145 122.547 120.400 0.002 0.000 2.443 274 D HA 0.058 4.693 4.640 -0.007 0.000 0.239 274 D C 1.277 177.578 176.300 0.002 0.000 1.136 274 D CA 0.528 54.529 54.000 0.002 0.000 0.879 274 D CB 1.384 42.186 40.800 0.003 0.000 1.195 274 D HN 0.341 nan 8.370 nan 0.000 0.443 275 S N 1.575 117.275 115.700 0.001 0.000 2.497 275 S HA 0.028 4.494 4.470 -0.007 0.000 0.221 275 S C 1.018 175.619 174.600 0.001 0.000 1.037 275 S CA -0.162 58.038 58.200 0.001 0.000 0.920 275 S CB -0.012 63.188 63.200 0.001 0.000 0.800 275 S HN 0.346 nan 8.310 nan 0.000 0.505 276 S N 1.214 116.914 115.700 0.001 0.000 2.533 276 S HA 0.559 5.025 4.470 -0.007 0.000 0.282 276 S C 1.182 175.782 174.600 -0.000 0.000 1.304 276 S CA 0.008 58.208 58.200 0.000 0.000 1.063 276 S CB 0.818 64.018 63.200 0.000 0.000 0.881 276 S HN 0.592 nan 8.310 nan 0.000 0.493 277 A N 4.810 127.629 122.820 -0.001 0.000 2.119 277 A HA 0.241 4.557 4.320 -0.007 0.000 0.217 277 A C 2.211 179.794 177.584 -0.002 0.000 1.153 277 A CA 1.231 53.267 52.037 -0.002 0.000 0.692 277 A CB -0.876 18.122 19.000 -0.002 0.000 0.799 277 A HN 1.138 nan 8.150 nan 0.000 0.458 278 A N -0.363 122.456 122.820 -0.001 0.000 2.015 278 A HA -0.002 4.314 4.320 -0.007 0.000 0.219 278 A C 2.104 179.688 177.584 -0.001 0.000 1.163 278 A CA 2.215 54.251 52.037 -0.001 0.000 0.646 278 A CB -0.535 18.465 19.000 -0.001 0.000 0.806 278 A HN 0.750 nan 8.150 nan 0.000 0.448 279 T N -4.049 110.505 114.554 0.000 0.000 2.986 279 T HA 0.220 4.566 4.350 -0.007 0.000 0.264 279 T C 0.568 175.270 174.700 0.003 0.000 0.964 279 T CA 0.083 62.184 62.100 0.002 0.000 0.895 279 T CB -0.222 68.647 68.868 0.002 0.000 1.163 279 T HN 0.338 nan 8.240 nan 0.000 0.517 280 K N 2.412 122.813 120.400 0.002 0.000 2.379 280 K HA 0.238 4.554 4.320 -0.007 0.000 0.284 280 K C -0.906 175.697 176.600 0.005 0.000 1.044 280 K CA -0.343 55.947 56.287 0.004 0.000 0.974 280 K CB 0.457 32.959 32.500 0.003 0.000 0.962 280 K HN -0.103 nan 8.250 nan 0.000 0.474 281 K N 2.377 122.782 120.400 0.009 0.000 2.218 281 K HA 0.203 4.519 4.320 -0.007 0.000 0.276 281 K C -0.317 176.292 176.600 0.015 0.000 1.022 281 K CA -0.199 56.096 56.287 0.013 0.000 0.946 281 K CB 1.530 34.043 32.500 0.021 0.000 1.000 281 K HN 0.795 nan 8.250 nan 0.000 0.468 282 T N -1.645 112.918 114.554 0.016 0.000 2.887 282 T HA 0.894 5.240 4.350 -0.007 0.000 0.292 282 T C -0.982 173.738 174.700 0.034 0.000 1.087 282 T CA -1.165 60.947 62.100 0.021 0.000 1.009 282 T CB 2.025 70.901 68.868 0.014 0.000 1.203 282 T HN 0.461 nan 8.240 nan 0.000 0.518 283 A N 0.205 123.054 122.820 0.048 0.000 2.547 283 A HA 0.879 5.195 4.320 -0.007 0.000 0.297 283 A C -0.868 176.776 177.584 0.100 0.000 1.056 283 A CA -0.771 51.313 52.037 0.079 0.000 0.688 283 A CB 1.291 20.351 19.000 0.101 0.000 1.282 283 A HN 1.581 nan 8.150 nan 0.000 0.400 284 A N 1.825 124.717 122.820 0.120 0.000 2.287 284 A HA 0.614 4.930 4.320 -0.007 0.000 0.317 284 A C -0.572 177.143 177.584 0.218 0.000 1.220 284 A CA -0.357 51.758 52.037 0.130 0.000 0.835 284 A CB 0.516 19.556 19.000 0.068 0.000 1.180 284 A HN 1.144 nan 8.150 nan 0.000 0.500 285 W N 4.118 125.427 121.300 0.015 0.000 2.315 285 W HA 0.345 5.000 4.660 -0.007 0.000 0.316 285 W C -0.838 175.692 176.519 0.018 0.000 1.211 285 W CA -0.392 56.960 57.345 0.013 0.000 1.201 285 W CB 0.953 30.404 29.460 -0.014 0.000 1.184 285 W HN 0.688 nan 8.180 nan 0.000 0.544 286 N N 3.416 121.558 118.700 -0.929 0.000 2.617 286 N HA 0.024 4.760 4.740 -0.007 0.000 0.263 286 N C 0.659 175.535 175.510 -1.057 0.000 1.074 286 N CA 0.126 52.749 53.050 -0.712 0.000 0.841 286 N CB 1.397 39.659 38.487 -0.375 0.000 1.221 286 N HN 0.452 nan 8.380 nan 0.000 0.529 287 S N 1.433 116.650 115.700 -0.805 0.000 2.368 287 S HA -0.048 4.418 4.470 -0.007 0.000 0.224 287 S C 2.042 176.504 174.600 -0.231 0.000 1.029 287 S CA 1.155 59.085 58.200 -0.450 0.000 0.988 287 S CB -0.693 62.576 63.200 0.114 0.000 0.838 287 S HN 0.471 nan 8.310 nan 0.000 0.462 288 G N 2.007 110.705 108.800 -0.171 0.000 2.545 288 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.222 288 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.222 288 G C 1.574 176.405 174.900 -0.115 0.000 1.126 288 G CA 1.790 46.828 45.100 -0.105 0.000 0.754 288 G HN 0.787 nan 8.290 nan 0.000 0.583 289 T N -3.879 110.561 114.554 -0.189 0.000 3.054 289 T HA 0.354 4.700 4.350 -0.007 0.000 0.255 289 T C 1.198 175.798 174.700 -0.166 0.000 1.035 289 T CA 0.936 62.948 62.100 -0.147 0.000 0.941 289 T CB 0.078 68.871 68.868 -0.125 0.000 1.026 289 T HN 0.270 nan 8.240 nan 0.000 0.533 290 S N 0.886 116.404 115.700 -0.304 0.000 3.581 290 S HA -0.135 4.331 4.470 -0.007 0.000 0.354 290 S C 0.117 174.624 174.600 -0.157 0.000 1.059 290 S CA 0.930 59.001 58.200 -0.215 0.000 1.060 290 S CB -2.060 61.235 63.200 0.158 0.000 0.908 290 S HN 0.835 nan 8.310 nan 0.000 0.475 291 T N 1.620 115.910 114.554 -0.441 0.000 2.792 291 T HA 0.595 4.941 4.350 -0.007 0.000 0.280 291 T C -0.316 174.359 174.700 -0.041 0.000 0.990 291 T CA -0.547 61.503 62.100 -0.083 0.000 0.960 291 T CB 1.600 70.437 68.868 -0.051 0.000 0.939 291 T HN 0.257 nan 8.240 nan 0.000 0.439 292 L N 3.621 125.086 121.223 0.402 0.000 2.289 292 L HA 0.583 4.919 4.340 -0.007 0.000 0.285 292 L C -0.177 176.856 176.870 0.271 0.000 1.049 292 L CA 0.278 55.397 54.840 0.466 0.000 0.804 292 L CB 1.145 43.565 42.059 0.600 0.000 1.195 292 L HN 0.583 nan 8.230 nan 0.000 0.428 293 T N 6.373 121.048 114.554 0.203 0.000 2.786 293 T HA 0.552 4.898 4.350 -0.007 0.000 0.283 293 T C -0.113 174.658 174.700 0.118 0.000 0.992 293 T CA -0.192 62.007 62.100 0.164 0.000 0.954 293 T CB 0.654 69.594 68.868 0.121 0.000 0.934 293 T HN 0.390 nan 8.240 nan 0.000 0.440 294 I N 2.553 123.189 120.570 0.110 0.000 2.440 294 I HA 0.395 4.561 4.170 -0.007 0.000 0.294 294 I C 0.513 176.637 176.117 0.011 0.000 0.995 294 I CA -0.343 60.998 61.300 0.069 0.000 1.306 294 I CB 1.533 39.581 38.000 0.080 0.000 1.407 294 I HN 0.460 nan 8.210 nan 0.000 0.501 295 T N 5.438 119.990 114.554 -0.004 0.000 2.861 295 T HA 0.552 4.897 4.350 -0.007 0.000 0.287 295 T C -1.070 173.620 174.700 -0.017 0.000 1.003 295 T CA -0.497 61.582 62.100 -0.036 0.000 0.977 295 T CB 1.982 70.822 68.868 -0.046 0.000 0.996 295 T HN 0.413 nan 8.240 nan 0.000 0.448 296 V N 3.833 123.733 119.914 -0.022 0.000 2.760 296 V HA 0.611 4.726 4.120 -0.007 0.000 0.309 296 V C 0.034 176.117 176.094 -0.017 0.000 1.077 296 V CA -0.647 61.646 62.300 -0.012 0.000 0.910 296 V CB 1.689 33.512 31.823 -0.001 0.000 1.008 296 V HN 0.992 nan 8.190 nan 0.000 0.424 297 N N 3.716 122.408 118.700 -0.013 0.000 2.727 297 N HA -0.205 4.530 4.740 -0.007 0.000 0.249 297 N C 0.674 176.172 175.510 -0.020 0.000 1.048 297 N CA 1.258 54.300 53.050 -0.013 0.000 0.714 297 N CB -0.807 37.675 38.487 -0.009 0.000 0.959 297 N HN 1.523 nan 8.380 nan 0.000 0.544 298 S N -2.812 112.873 115.700 -0.025 0.000 3.127 298 S HA -0.243 4.223 4.470 -0.007 0.000 0.281 298 S C -0.047 174.524 174.600 -0.049 0.000 1.293 298 S CA 1.718 59.898 58.200 -0.033 0.000 1.156 298 S CB -0.703 62.483 63.200 -0.024 0.000 1.389 298 S HN 0.674 nan 8.310 nan 0.000 0.672 299 K N 1.139 121.505 120.400 -0.057 0.000 2.203 299 K HA 0.509 4.824 4.320 -0.007 0.000 0.251 299 K C -0.271 176.247 176.600 -0.137 0.000 0.944 299 K CA -0.939 55.295 56.287 -0.088 0.000 0.829 299 K CB 1.415 33.879 32.500 -0.059 0.000 1.125 299 K HN 0.046 nan 8.250 nan 0.000 0.430 300 K N 0.936 121.176 120.400 -0.266 0.000 2.237 300 K HA 0.076 4.392 4.320 -0.007 0.000 0.270 300 K C 0.621 177.048 176.600 -0.289 0.000 1.015 300 K CA -0.000 56.027 56.287 -0.433 0.000 0.949 300 K CB 0.944 32.843 32.500 -1.003 0.000 0.976 300 K HN 0.819 nan 8.250 nan 0.000 0.472 301 T N -0.655 113.853 114.554 -0.077 0.000 3.125 301 T HA 0.137 4.482 4.350 -0.007 0.000 0.252 301 T C 0.159 175.051 174.700 0.320 0.000 0.981 301 T CA -0.105 62.071 62.100 0.126 0.000 1.069 301 T CB 0.350 69.256 68.868 0.064 0.000 1.091 301 T HN 0.404 nan 8.240 nan 0.000 0.460 302 K N 0.820 121.400 120.400 0.299 0.000 2.477 302 K HA 0.597 4.912 4.320 -0.007 0.000 0.255 302 K C -2.131 174.643 176.600 0.289 0.000 0.952 302 K CA -0.813 55.626 56.287 0.252 0.000 0.826 302 K CB 2.184 34.758 32.500 0.124 0.000 1.331 302 K HN -0.042 nan 8.250 nan 0.000 0.437 303 D N 2.333 122.834 120.400 0.168 0.000 2.414 303 D HA 0.283 4.919 4.640 -0.007 0.000 0.232 303 D C -0.755 175.592 176.300 0.078 0.000 1.070 303 D CA -0.315 53.766 54.000 0.134 0.000 0.839 303 D CB 0.978 41.808 40.800 0.050 0.000 1.079 303 D HN 0.253 nan 8.370 nan 0.000 0.521 304 L N 2.280 123.583 121.223 0.132 0.000 2.276 304 L HA 0.459 4.794 4.340 -0.007 0.000 0.286 304 L C -0.158 176.801 176.870 0.148 0.000 1.061 304 L CA -0.801 54.083 54.840 0.073 0.000 0.807 304 L CB 1.389 43.529 42.059 0.134 0.000 1.177 304 L HN -0.043 nan 8.230 nan 0.000 0.429 305 V N 3.753 123.652 119.914 -0.024 0.000 2.487 305 V HA 0.422 4.537 4.120 -0.007 0.000 0.298 305 V C -0.583 175.500 176.094 -0.019 0.000 1.028 305 V CA -0.448 61.903 62.300 0.084 0.000 0.860 305 V CB 1.828 33.664 31.823 0.020 0.000 0.991 305 V HN 0.356 nan 8.190 nan 0.000 0.427 306 F N 2.909 122.956 119.950 0.163 0.000 2.411 306 F HA 0.606 5.129 4.527 -0.007 0.000 0.352 306 F C 0.799 176.673 175.800 0.122 0.000 1.123 306 F CA -0.491 57.607 58.000 0.164 0.000 1.044 306 F CB 1.956 41.096 39.000 0.233 0.000 1.135 306 F HN 0.561 nan 8.300 nan 0.000 0.461 307 T N -1.918 112.753 114.554 0.195 0.000 2.952 307 T HA 0.320 4.665 4.350 -0.007 0.000 0.286 307 T C 0.969 175.738 174.700 0.115 0.000 1.024 307 T CA -0.316 61.857 62.100 0.122 0.000 1.029 307 T CB 1.541 70.446 68.868 0.060 0.000 1.094 307 T HN 0.501 nan 8.240 nan 0.000 0.515 308 S N 0.080 115.830 115.700 0.082 0.000 2.603 308 S HA 0.013 4.479 4.470 -0.007 0.000 0.229 308 S C 1.511 176.141 174.600 0.050 0.000 0.972 308 S CA 0.087 58.327 58.200 0.067 0.000 0.935 308 S CB -0.529 62.702 63.200 0.051 0.000 0.769 308 S HN 0.603 nan 8.310 nan 0.000 0.536 309 S N 2.320 118.047 115.700 0.045 0.000 2.605 309 S HA 0.209 4.675 4.470 -0.007 0.000 0.217 309 S C 0.121 174.739 174.600 0.029 0.000 0.958 309 S CA -0.351 57.866 58.200 0.029 0.000 0.919 309 S CB -0.348 62.864 63.200 0.019 0.000 0.780 309 S HN 0.604 nan 8.310 nan 0.000 0.507 310 N N 2.234 120.966 118.700 0.054 0.000 2.754 310 N HA -0.128 4.608 4.740 -0.007 0.000 0.248 310 N C -0.096 175.441 175.510 0.045 0.000 1.093 310 N CA 1.374 54.459 53.050 0.059 0.000 0.699 310 N CB -1.825 36.675 38.487 0.022 0.000 1.016 310 N HN 0.671 nan 8.380 nan 0.000 0.552 311 T N -2.417 112.172 114.554 0.058 0.000 2.942 311 T HA 0.827 5.173 4.350 -0.007 0.000 0.289 311 T C 0.274 174.982 174.700 0.013 0.000 1.044 311 T CA -0.832 61.302 62.100 0.057 0.000 1.023 311 T CB 2.437 71.326 68.868 0.035 0.000 1.123 311 T HN 0.145 nan 8.240 nan 0.000 0.512 312 I N 1.816 122.366 120.570 -0.035 0.000 2.603 312 I HA 0.593 4.759 4.170 -0.007 0.000 0.300 312 I C 0.218 176.227 176.117 -0.179 0.000 1.017 312 I CA -0.952 60.181 61.300 -0.278 0.000 1.098 312 I CB 2.476 40.228 38.000 -0.414 0.000 1.279 312 I HN 1.010 nan 8.210 nan 0.000 0.437 313 T N 1.743 116.172 114.554 -0.208 0.000 2.906 313 T HA 0.688 5.033 4.350 -0.007 0.000 0.295 313 T C -1.074 173.551 174.700 -0.124 0.000 1.061 313 T CA -0.817 61.207 62.100 -0.125 0.000 1.000 313 T CB 2.161 70.985 68.868 -0.074 0.000 1.103 313 T HN 0.367 nan 8.240 nan 0.000 0.486 314 V N 1.356 121.217 119.914 -0.088 0.000 2.604 314 V HA 0.769 4.885 4.120 -0.007 0.000 0.305 314 V C -1.271 174.790 176.094 -0.055 0.000 1.043 314 V CA -0.495 61.768 62.300 -0.063 0.000 0.888 314 V CB 1.739 33.529 31.823 -0.056 0.000 0.995 314 V HN 1.187 nan 8.190 nan 0.000 0.429 315 Q N 4.033 123.800 119.800 -0.055 0.000 2.315 315 Q HA 0.496 4.832 4.340 -0.007 0.000 0.273 315 Q C -1.428 174.521 176.000 -0.086 0.000 1.053 315 Q CA -0.777 54.975 55.803 -0.085 0.000 0.817 315 Q CB 2.231 30.893 28.738 -0.127 0.000 1.326 315 Q HN 0.755 nan 8.270 nan 0.000 0.423 316 Q N 1.796 121.554 119.800 -0.070 0.000 2.260 316 Q HA 0.255 4.591 4.340 -0.007 0.000 0.238 316 Q C -0.981 174.965 176.000 -0.090 0.000 0.948 316 Q CA -0.015 55.782 55.803 -0.011 0.000 0.895 316 Q CB 0.830 29.576 28.738 0.013 0.000 1.218 316 Q HN 0.581 nan 8.270 nan 0.000 0.470 317 Y N 0.801 121.102 120.300 0.001 0.000 2.335 317 Y HA 0.029 4.575 4.550 -0.007 0.000 0.323 317 Y C 0.854 176.754 175.900 -0.000 0.000 1.224 317 Y CA -0.711 57.389 58.100 0.001 0.000 1.241 317 Y CB 0.765 39.226 38.460 0.003 0.000 1.235 317 Y HN 0.624 nan 8.280 nan 0.000 0.492 318 D N -0.581 119.908 120.400 0.149 0.000 2.335 318 D HA -0.066 4.570 4.640 -0.007 0.000 0.236 318 D C 0.796 177.151 176.300 0.091 0.000 1.297 318 D CA 0.096 54.150 54.000 0.089 0.000 0.906 318 D CB 0.411 41.249 40.800 0.063 0.000 1.164 318 D HN 0.435 nan 8.370 nan 0.000 0.469 319 S N -0.673 115.060 115.700 0.054 0.000 2.442 319 S HA -0.135 4.331 4.470 -0.007 0.000 0.236 319 S C 1.433 176.053 174.600 0.034 0.000 1.007 319 S CA 0.904 59.128 58.200 0.040 0.000 0.965 319 S CB -0.644 62.571 63.200 0.025 0.000 0.773 319 S HN 0.514 nan 8.310 nan 0.000 0.504 320 N N 0.566 119.290 118.700 0.039 0.000 2.396 320 N HA 0.084 4.819 4.740 -0.007 0.000 0.180 320 N C 1.107 176.627 175.510 0.015 0.000 1.028 320 N CA 0.418 53.484 53.050 0.027 0.000 0.893 320 N CB -0.019 38.486 38.487 0.031 0.000 0.967 320 N HN 0.451 nan 8.380 nan 0.000 0.440 321 G N 0.130 108.955 108.800 0.042 0.000 2.221 321 G HA2 -0.271 3.684 3.960 -0.007 0.000 0.265 321 G HA3 -0.271 3.684 3.960 -0.007 0.000 0.265 321 G C 0.590 175.449 174.900 -0.069 0.000 1.041 321 G CA 0.980 46.054 45.100 -0.043 0.000 0.807 321 G HN 0.374 nan 8.290 nan 0.000 0.502 322 T N -1.408 113.211 114.554 0.108 0.000 2.987 322 T HA 0.451 4.796 4.350 -0.007 0.000 0.248 322 T C 0.901 175.741 174.700 0.234 0.000 0.997 322 T CA 1.019 63.185 62.100 0.110 0.000 1.013 322 T CB 0.664 69.568 68.868 0.060 0.000 1.077 322 T HN 0.519 nan 8.240 nan 0.000 0.483 323 S N 0.410 116.275 115.700 0.275 0.000 2.618 323 S HA 0.655 5.121 4.470 -0.007 0.000 0.277 323 S C -1.230 173.386 174.600 0.027 0.000 1.138 323 S CA -0.875 57.424 58.200 0.164 0.000 0.844 323 S CB 1.669 64.905 63.200 0.060 0.000 1.127 323 S HN 0.186 nan 8.310 nan 0.000 0.474 324 L N 2.468 123.563 121.223 -0.214 0.000 2.290 324 L HA 0.363 4.699 4.340 -0.007 0.000 0.284 324 L C 0.677 177.453 176.870 -0.156 0.000 1.078 324 L CA -0.302 54.325 54.840 -0.354 0.000 0.815 324 L CB 0.374 42.195 42.059 -0.396 0.000 1.162 324 L HN 0.726 nan 8.230 nan 0.000 0.435 325 E N 3.047 123.177 120.200 -0.116 0.000 2.266 325 E HA 0.610 4.955 4.350 -0.007 0.000 0.277 325 E C 0.529 177.090 176.600 -0.065 0.000 1.018 325 E CA -0.145 56.218 56.400 -0.061 0.000 0.840 325 E CB 1.570 31.254 29.700 -0.027 0.000 1.082 325 E HN 0.717 nan 8.360 nan 0.000 0.395 326 G N 2.620 111.392 108.800 -0.048 0.000 2.552 326 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.265 326 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.265 326 G C -0.347 174.523 174.900 -0.050 0.000 1.234 326 G CA 0.028 45.103 45.100 -0.042 0.000 0.944 326 G HN 0.720 nan 8.290 nan 0.000 0.568 327 S N -0.345 115.328 115.700 -0.046 0.000 2.704 327 S HA 0.797 5.263 4.470 -0.007 0.000 0.305 327 S C 0.559 175.127 174.600 -0.054 0.000 1.107 327 S CA 0.216 58.387 58.200 -0.048 0.000 0.993 327 S CB 1.714 64.893 63.200 -0.036 0.000 1.110 327 S HN 1.885 nan 8.310 nan 0.000 0.534 328 A N 1.238 124.025 122.820 -0.054 0.000 2.401 328 A HA 0.570 4.886 4.320 -0.007 0.000 0.259 328 A C -0.455 177.102 177.584 -0.045 0.000 1.103 328 A CA -0.346 51.657 52.037 -0.056 0.000 0.789 328 A CB -0.097 18.870 19.000 -0.054 0.000 1.035 328 A HN 0.569 nan 8.150 nan 0.000 0.491 329 V N 2.776 122.662 119.914 -0.047 0.000 2.459 329 V HA 0.288 4.404 4.120 -0.007 0.000 0.295 329 V C 0.304 176.370 176.094 -0.046 0.000 1.029 329 V CA -0.625 61.651 62.300 -0.041 0.000 0.874 329 V CB 1.427 33.226 31.823 -0.039 0.000 0.985 329 V HN 1.018 nan 8.190 nan 0.000 0.438 330 E N 5.107 125.287 120.200 -0.033 0.000 2.223 330 E HA 0.318 4.663 4.350 -0.007 0.000 0.282 330 E C -0.034 176.551 176.600 -0.025 0.000 1.046 330 E CA -0.523 55.862 56.400 -0.026 0.000 0.857 330 E CB 0.903 30.600 29.700 -0.005 0.000 1.055 330 E HN 0.753 nan 8.360 nan 0.000 0.409 331 I N 2.904 123.446 120.570 -0.046 0.000 2.474 331 I HA 0.175 4.341 4.170 -0.007 0.000 0.287 331 I C -0.256 175.866 176.117 0.009 0.000 1.048 331 I CA -0.233 61.018 61.300 -0.082 0.000 1.383 331 I CB 1.574 39.452 38.000 -0.204 0.000 1.412 331 I HN 0.460 nan 8.210 nan 0.000 0.531 332 T N 5.387 119.947 114.554 0.009 0.000 3.010 332 T HA 0.161 4.507 4.350 -0.007 0.000 0.257 332 T C 0.214 175.014 174.700 0.167 0.000 1.020 332 T CA -0.020 62.166 62.100 0.143 0.000 0.938 332 T CB -0.028 68.887 68.868 0.078 0.000 1.049 332 T HN 0.827 nan 8.240 nan 0.000 0.522 333 K N -0.284 120.062 120.400 -0.091 0.000 2.548 333 K HA 0.515 4.831 4.320 -0.007 0.000 0.282 333 K C 0.045 176.448 176.600 -0.329 0.000 1.006 333 K CA -0.919 55.308 56.287 -0.100 0.000 0.892 333 K CB 0.898 33.402 32.500 0.007 0.000 1.499 333 K HN -0.245 nan 8.250 nan 0.000 0.433 334 L N 1.688 122.788 121.223 -0.205 0.000 1.989 334 L HA -0.163 4.173 4.340 -0.007 0.000 0.211 334 L C 1.493 178.278 176.870 -0.141 0.000 1.071 334 L CA 2.114 56.840 54.840 -0.190 0.000 0.749 334 L CB -0.856 41.175 42.059 -0.047 0.000 0.890 334 L HN 0.862 nan 8.230 nan 0.000 0.431 335 D N -0.341 120.008 120.400 -0.086 0.000 2.200 335 D HA -0.264 4.372 4.640 -0.007 0.000 0.192 335 D C 2.100 178.352 176.300 -0.080 0.000 1.008 335 D CA 1.715 55.677 54.000 -0.064 0.000 0.872 335 D CB 0.006 40.780 40.800 -0.043 0.000 0.923 335 D HN 0.536 nan 8.370 nan 0.000 0.447 336 E N -0.193 119.938 120.200 -0.116 0.000 2.047 336 E HA -0.080 4.266 4.350 -0.007 0.000 0.191 336 E C 2.448 178.976 176.600 -0.120 0.000 0.987 336 E CA 0.399 56.731 56.400 -0.113 0.000 0.799 336 E CB -0.015 29.606 29.700 -0.132 0.000 0.752 336 E HN 0.326 nan 8.360 nan 0.000 0.449 337 I N 1.280 121.747 120.570 -0.172 0.000 2.151 337 I HA -0.350 3.815 4.170 -0.007 0.000 0.243 337 I C 2.233 178.309 176.117 -0.069 0.000 1.080 337 I CA 1.466 62.687 61.300 -0.133 0.000 1.339 337 I CB -0.459 37.448 38.000 -0.155 0.000 1.039 337 I HN 0.056 nan 8.210 nan 0.000 0.409 338 K N 0.931 121.291 120.400 -0.066 0.000 2.097 338 K HA -0.131 4.184 4.320 -0.007 0.000 0.205 338 K C 1.814 178.398 176.600 -0.028 0.000 1.050 338 K CA 1.632 57.897 56.287 -0.037 0.000 0.938 338 K CB -0.254 32.226 32.500 -0.034 0.000 0.718 338 K HN 0.442 nan 8.250 nan 0.000 0.442 339 N N 0.736 119.414 118.700 -0.036 0.000 2.084 339 N HA -0.165 4.571 4.740 -0.007 0.000 0.190 339 N C 1.872 177.371 175.510 -0.018 0.000 1.030 339 N CA 0.866 53.901 53.050 -0.025 0.000 0.849 339 N CB -0.179 38.291 38.487 -0.028 0.000 1.012 339 N HN 0.149 nan 8.380 nan 0.000 0.423 340 A N 1.169 123.974 122.820 -0.024 0.000 2.042 340 A HA -0.136 4.180 4.320 -0.007 0.000 0.222 340 A C 1.960 179.547 177.584 0.006 0.000 1.167 340 A CA 1.242 53.272 52.037 -0.011 0.000 0.649 340 A CB -0.599 18.388 19.000 -0.021 0.000 0.809 340 A HN 0.250 nan 8.150 nan 0.000 0.457 341 L N -1.391 119.834 121.223 0.003 0.000 2.567 341 L HA 0.059 4.395 4.340 -0.007 0.000 0.225 341 L C 0.966 177.841 176.870 0.009 0.000 1.119 341 L CA -0.057 54.790 54.840 0.012 0.000 0.871 341 L CB -0.222 41.844 42.059 0.011 0.000 1.036 341 L HN 0.269 nan 8.230 nan 0.000 0.459 342 K N 0.000 120.402 120.400 0.004 0.000 2.780 342 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 342 K CA 0.000 56.289 56.287 0.003 0.000 0.838 342 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543