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 1j9s_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PNLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.610 177.584 0.043 0.000 1.274 4 A CA 0.000 52.082 52.037 0.075 0.000 0.836 4 A CB 0.000 19.071 19.000 0.118 0.000 0.831 5 T N -0.374 114.189 114.554 0.013 0.000 2.816 5 T HA 0.612 4.963 4.350 0.001 0.000 0.282 5 T C 1.524 176.206 174.700 -0.029 0.000 0.993 5 T CA 0.304 62.403 62.100 -0.002 0.000 0.994 5 T CB 1.248 70.113 68.868 -0.006 0.000 1.025 5 T HN 2.016 nan 8.240 nan 0.000 0.529 6 A N 0.725 123.526 122.820 -0.032 0.000 1.940 6 A HA 0.144 4.464 4.320 0.001 0.000 0.219 6 A C 2.615 180.159 177.584 -0.066 0.000 1.176 6 A CA 1.893 53.897 52.037 -0.056 0.000 0.631 6 A CB -1.567 17.409 19.000 -0.040 0.000 0.814 6 A HN 1.208 nan 8.150 nan 0.000 0.446 7 A N -0.085 122.708 122.820 -0.046 0.000 1.877 7 A HA -0.170 4.151 4.320 0.001 0.000 0.216 7 A C 1.904 179.457 177.584 -0.052 0.000 1.186 7 A CA 1.610 53.621 52.037 -0.044 0.000 0.620 7 A CB -0.568 18.415 19.000 -0.029 0.000 0.822 7 A HN 0.631 nan 8.150 nan 0.000 0.443 8 E N -0.281 119.892 120.200 -0.044 0.000 2.110 8 E HA -0.159 4.192 4.350 0.001 0.000 0.193 8 E C 1.862 178.417 176.600 -0.075 0.000 0.988 8 E CA 1.254 57.630 56.400 -0.041 0.000 0.804 8 E CB -0.310 29.381 29.700 -0.015 0.000 0.745 8 E HN 0.712 nan 8.360 nan 0.000 0.458 9 I N 1.067 121.559 120.570 -0.130 0.000 2.252 9 I HA -0.213 3.957 4.170 0.001 0.000 0.245 9 I C 2.520 178.516 176.117 -0.203 0.000 1.102 9 I CA 0.798 61.944 61.300 -0.257 0.000 1.385 9 I CB -0.298 37.454 38.000 -0.413 0.000 1.064 9 I HN 0.064 nan 8.210 nan 0.000 0.414 10 A N 0.675 123.409 122.820 -0.144 0.000 2.070 10 A HA -0.090 4.231 4.320 0.001 0.000 0.220 10 A C 2.358 179.891 177.584 -0.085 0.000 1.159 10 A CA 1.763 53.735 52.037 -0.109 0.000 0.656 10 A CB -0.558 18.394 19.000 -0.081 0.000 0.800 10 A HN 0.455 nan 8.150 nan 0.000 0.453 11 A N -0.872 121.903 122.820 -0.075 0.000 2.178 11 A HA 0.433 4.753 4.320 0.001 0.000 0.211 11 A C 0.909 178.462 177.584 -0.053 0.000 1.157 11 A CA -0.258 51.746 52.037 -0.055 0.000 0.780 11 A CB -0.250 18.726 19.000 -0.041 0.000 0.828 11 A HN 0.420 nan 8.150 nan 0.000 0.476 12 L N 1.724 122.906 121.223 -0.067 0.000 2.483 12 L HA 0.166 4.507 4.340 0.001 0.000 0.276 12 L C -1.841 175.000 176.870 -0.048 0.000 1.213 12 L CA -1.576 53.235 54.840 -0.049 0.000 0.843 12 L CB 0.154 42.182 42.059 -0.052 0.000 1.107 12 L HN 0.171 nan 8.230 nan 0.000 0.487 13 P HA 0.166 nan 4.420 nan 0.000 0.272 13 P C -1.154 176.118 177.300 -0.046 0.000 1.223 13 P CA -0.189 62.888 63.100 -0.038 0.000 0.784 13 P CB 0.652 32.334 31.700 -0.030 0.000 0.923 14 R N 1.012 121.478 120.500 -0.057 0.000 2.670 14 R HA 0.499 4.840 4.340 0.001 0.000 0.289 14 R C -0.163 176.088 176.300 -0.082 0.000 0.965 14 R CA -0.765 55.291 56.100 -0.073 0.000 0.899 14 R CB 2.016 32.268 30.300 -0.079 0.000 1.173 14 R HN 0.499 nan 8.270 nan 0.000 0.456 15 Q N 2.572 122.306 119.800 -0.111 0.000 2.292 15 Q HA 0.272 4.613 4.340 0.001 0.000 0.270 15 Q C -1.349 174.526 176.000 -0.208 0.000 1.024 15 Q CA -0.716 55.009 55.803 -0.130 0.000 0.768 15 Q CB 1.670 30.343 28.738 -0.107 0.000 1.250 15 Q HN 0.394 nan 8.270 nan 0.000 0.447 16 K N 2.594 122.884 120.400 -0.184 0.000 2.276 16 K HA 0.372 4.692 4.320 0.001 0.000 0.285 16 K C -0.881 175.562 176.600 -0.261 0.000 1.062 16 K CA -0.382 55.770 56.287 -0.226 0.000 0.918 16 K CB 1.502 33.919 32.500 -0.140 0.000 1.055 16 K HN 0.361 nan 8.250 nan 0.000 0.477 17 V N 3.932 123.587 119.914 -0.432 0.000 2.532 17 V HA 0.145 4.265 4.120 0.001 0.000 0.295 17 V C -0.034 175.926 176.094 -0.223 0.000 1.041 17 V CA -0.802 61.250 62.300 -0.414 0.000 0.926 17 V CB 1.617 32.965 31.823 -0.791 0.000 0.992 17 V HN 0.744 nan 8.190 nan 0.000 0.457 18 E N 5.260 125.396 120.200 -0.107 0.000 2.113 18 E HA 0.438 4.788 4.350 0.001 0.000 0.273 18 E C -0.873 175.774 176.600 0.077 0.000 0.924 18 E CA -0.634 55.767 56.400 0.003 0.000 0.764 18 E CB 1.516 31.228 29.700 0.020 0.000 1.104 18 E HN 0.491 nan 8.360 nan 0.000 0.406 19 L N 2.179 123.485 121.223 0.139 0.000 2.452 19 L HA 0.287 4.628 4.340 0.001 0.000 0.267 19 L C 0.564 177.560 176.870 0.211 0.000 1.188 19 L CA -0.714 54.262 54.840 0.227 0.000 0.821 19 L CB 0.875 43.070 42.059 0.227 0.000 1.102 19 L HN 0.504 nan 8.230 nan 0.000 0.470 20 V N -2.191 117.877 119.914 0.257 0.000 2.864 20 V HA 0.520 4.641 4.120 0.001 0.000 0.314 20 V C -0.718 175.523 176.094 0.245 0.000 1.073 20 V CA -1.120 61.316 62.300 0.226 0.000 0.956 20 V CB 1.928 33.891 31.823 0.234 0.000 1.023 20 V HN 0.529 nan 8.190 nan 0.000 0.435 21 D N 3.071 123.611 120.400 0.232 0.000 2.382 21 D HA 0.389 5.030 4.640 0.001 0.000 0.245 21 D C -2.460 173.989 176.300 0.249 0.000 1.120 21 D CA -1.073 53.059 54.000 0.220 0.000 0.890 21 D CB 1.056 41.965 40.800 0.182 0.000 1.201 21 D HN 0.492 nan 8.370 nan 0.000 0.433 22 P HA 0.061 nan 4.420 nan 0.000 0.270 22 P C -1.752 175.518 177.300 -0.050 0.000 1.223 22 P CA -0.830 62.318 63.100 0.081 0.000 0.785 22 P CB 0.242 31.937 31.700 -0.008 0.000 0.923 23 P HA 0.002 nan 4.420 nan 0.000 0.245 23 P C -0.139 177.111 177.300 -0.085 0.000 1.212 23 P CA 0.469 63.429 63.100 -0.234 0.000 0.774 23 P CB 0.111 31.572 31.700 -0.399 0.000 0.999 24 F N 0.118 120.182 119.950 0.190 0.000 2.440 24 F HA 0.203 4.731 4.527 0.001 0.000 0.323 24 F C 1.157 177.036 175.800 0.132 0.000 1.192 24 F CA -0.426 57.665 58.000 0.152 0.000 1.252 24 F CB 0.352 39.427 39.000 0.124 0.000 1.214 24 F HN -0.351 nan 8.300 nan 0.000 0.578 25 V N 0.615 120.701 119.914 0.286 0.000 2.656 25 V HA 0.198 4.318 4.120 0.001 0.000 0.307 25 V C -0.032 176.169 176.094 0.178 0.000 1.051 25 V CA -1.106 61.289 62.300 0.159 0.000 0.893 25 V CB 1.506 33.363 31.823 0.056 0.000 0.999 25 V HN 0.792 nan 8.190 nan 0.000 0.426 26 H N 2.761 121.973 119.070 0.236 0.000 2.913 26 H HA 0.421 4.977 4.556 0.001 0.000 0.365 26 H C 0.255 175.765 175.328 0.304 0.000 1.155 26 H CA 0.036 56.223 56.048 0.232 0.000 1.417 26 H CB 0.819 30.717 29.762 0.228 0.000 1.386 26 H HN 0.798 nan 8.280 nan 0.000 0.614 27 A N 3.195 126.243 122.820 0.381 0.000 2.531 27 A HA 0.195 4.516 4.320 0.001 0.000 0.236 27 A C 0.179 178.000 177.584 0.394 0.000 1.062 27 A CA 0.529 52.717 52.037 0.251 0.000 0.760 27 A CB -0.280 18.807 19.000 0.144 0.000 0.995 27 A HN 1.070 nan 8.150 nan 0.000 0.501 28 H N -0.824 118.337 119.070 0.151 0.000 2.950 28 H HA 0.612 5.169 4.556 0.001 0.000 0.307 28 H C -1.220 174.178 175.328 0.116 0.000 1.403 28 H CA -0.283 55.864 56.048 0.165 0.000 1.145 28 H CB 0.611 30.462 29.762 0.147 0.000 1.844 28 H HN 0.864 nan 8.280 nan 0.000 0.515 29 S N 0.283 116.113 115.700 0.217 0.000 2.473 29 S HA 0.215 4.685 4.470 0.001 0.000 0.307 29 S C 0.666 175.422 174.600 0.259 0.000 1.094 29 S CA -0.761 57.497 58.200 0.097 0.000 1.070 29 S CB 2.803 66.037 63.200 0.057 0.000 1.019 29 S HN 0.705 nan 8.310 nan 0.000 0.480 30 Q N 1.220 121.073 119.800 0.087 0.000 2.050 30 Q HA -0.017 4.324 4.340 0.001 0.000 0.202 30 Q C 0.155 176.285 176.000 0.217 0.000 0.980 30 Q CA 1.227 57.088 55.803 0.097 0.000 0.840 30 Q CB -0.133 28.477 28.738 -0.213 0.000 0.898 30 Q HN 0.672 nan 8.270 nan 0.000 0.424 31 V N 1.533 121.487 119.914 0.067 0.000 2.461 31 V HA 0.278 4.399 4.120 0.001 0.000 0.275 31 V C -0.022 176.001 176.094 -0.118 0.000 1.047 31 V CA -0.656 61.650 62.300 0.009 0.000 0.955 31 V CB 0.942 32.742 31.823 -0.038 0.000 0.988 31 V HN 0.268 nan 8.190 nan 0.000 0.471 32 A N 4.699 127.295 122.820 -0.374 0.000 2.546 32 A HA 0.158 4.478 4.320 0.001 0.000 0.243 32 A C 0.414 177.833 177.584 -0.275 0.000 1.063 32 A CA 0.032 51.669 52.037 -0.666 0.000 0.757 32 A CB -0.147 18.477 19.000 -0.628 0.000 0.991 32 A HN 0.876 nan 8.150 nan 0.000 0.503 33 E N 1.850 121.923 120.200 -0.212 0.000 2.014 33 E HA 0.462 4.812 4.350 0.001 0.000 0.275 33 E C 0.770 177.316 176.600 -0.090 0.000 0.997 33 E CA 0.554 56.890 56.400 -0.107 0.000 0.804 33 E CB 0.609 30.270 29.700 -0.064 0.000 1.090 33 E HN 1.298 nan 8.360 nan 0.000 0.401 34 G N 2.450 111.205 108.800 -0.076 0.000 2.725 34 G HA2 -0.186 3.774 3.960 0.001 0.000 0.220 34 G HA3 -0.186 3.774 3.960 0.001 0.000 0.220 34 G C 0.335 175.202 174.900 -0.055 0.000 1.357 34 G CA -0.795 44.272 45.100 -0.055 0.000 0.866 34 G HN 0.681 nan 8.290 nan 0.000 0.548 35 G N -0.198 108.582 108.800 -0.033 0.000 2.588 35 G HA2 0.644 4.604 3.960 0.001 0.000 0.278 35 G HA3 0.644 4.604 3.960 0.001 0.000 0.278 35 G C -2.017 172.878 174.900 -0.008 0.000 1.307 35 G CA -0.150 44.938 45.100 -0.019 0.000 1.016 35 G HN 0.714 nan 8.290 nan 0.000 0.503 36 P HA 0.193 nan 4.420 nan 0.000 0.266 36 P C -0.416 176.923 177.300 0.065 0.000 1.193 36 P CA 0.374 63.503 63.100 0.049 0.000 0.770 36 P CB 0.522 32.272 31.700 0.083 0.000 0.836 37 K N -0.384 120.065 120.400 0.081 0.000 2.522 37 K HA 0.596 4.916 4.320 0.001 0.000 0.275 37 K C -1.574 175.078 176.600 0.086 0.000 1.006 37 K CA -1.102 55.219 56.287 0.057 0.000 0.890 37 K CB 1.014 33.519 32.500 0.008 0.000 1.475 37 K HN -0.024 nan 8.250 nan 0.000 0.441 38 V N 2.068 121.993 119.914 0.018 0.000 2.348 38 V HA 0.179 4.299 4.120 0.001 0.000 0.270 38 V C -0.406 175.644 176.094 -0.074 0.000 1.037 38 V CA -0.759 61.538 62.300 -0.005 0.000 0.872 38 V CB 1.075 32.851 31.823 -0.079 0.000 1.002 38 V HN 0.497 nan 8.190 nan 0.000 0.464 39 V N 5.462 125.320 119.914 -0.092 0.000 2.406 39 V HA 0.296 4.416 4.120 0.001 0.000 0.272 39 V C 0.302 176.185 176.094 -0.351 0.000 1.043 39 V CA -0.545 61.616 62.300 -0.231 0.000 0.915 39 V CB 0.954 32.680 31.823 -0.163 0.000 0.988 39 V HN 0.892 nan 8.190 nan 0.000 0.466 40 E N 4.592 124.517 120.200 -0.460 0.000 2.197 40 E HA 0.656 5.007 4.350 0.001 0.000 0.281 40 E C -1.322 174.916 176.600 -0.604 0.000 0.995 40 E CA -0.236 55.941 56.400 -0.371 0.000 0.808 40 E CB 1.602 31.172 29.700 -0.216 0.000 1.093 40 E HN 0.546 nan 8.360 nan 0.000 0.394 41 F N 0.314 120.218 119.950 -0.077 0.000 2.588 41 F HA 0.480 5.007 4.527 0.000 0.000 0.314 41 F C 0.060 175.842 175.800 -0.030 0.000 1.069 41 F CA -0.751 57.211 58.000 -0.064 0.000 0.931 41 F CB 2.557 41.518 39.000 -0.065 0.000 1.260 41 F HN 0.173 nan 8.300 nan 0.000 0.465 42 T N 3.122 117.789 114.554 0.189 0.000 2.916 42 T HA 0.673 5.023 4.350 0.001 0.000 0.298 42 T C -0.837 173.937 174.700 0.123 0.000 1.031 42 T CA -0.663 61.509 62.100 0.121 0.000 0.993 42 T CB 1.382 70.295 68.868 0.075 0.000 1.045 42 T HN 0.425 nan 8.240 nan 0.000 0.454 43 M N 2.788 122.457 119.600 0.114 0.000 2.324 43 M HA 0.466 4.947 4.480 0.001 0.000 0.288 43 M C -1.272 175.109 176.300 0.135 0.000 1.097 43 M CA -0.916 54.461 55.300 0.128 0.000 0.928 43 M CB 2.585 35.263 32.600 0.130 0.000 1.648 43 M HN 0.250 nan 8.290 nan 0.000 0.460 44 V N 4.320 124.305 119.914 0.119 0.000 2.427 44 V HA 0.469 4.589 4.120 0.001 0.000 0.286 44 V C -0.024 176.116 176.094 0.077 0.000 1.034 44 V CA -0.601 61.753 62.300 0.091 0.000 0.893 44 V CB 1.735 33.599 31.823 0.067 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.452 45 I N 4.741 125.333 120.570 0.036 0.000 2.441 45 I HA 0.316 4.486 4.170 0.001 0.000 0.287 45 I C 0.230 176.299 176.117 -0.079 0.000 1.049 45 I CA 0.097 61.345 61.300 -0.086 0.000 1.381 45 I CB 0.617 38.488 38.000 -0.215 0.000 1.409 45 I HN 0.647 nan 8.210 nan 0.000 0.523 46 E N 6.153 126.289 120.200 -0.107 0.000 2.216 46 E HA 0.291 4.641 4.350 0.001 0.000 0.260 46 E C -1.222 175.322 176.600 -0.093 0.000 0.880 46 E CA -0.637 55.725 56.400 -0.064 0.000 0.765 46 E CB 1.605 31.289 29.700 -0.025 0.000 1.174 46 E HN 0.503 nan 8.360 nan 0.000 0.417 47 E N 4.221 124.386 120.200 -0.057 0.000 2.129 47 E HA 0.148 4.498 4.350 0.001 0.000 0.283 47 E C -0.364 176.221 176.600 -0.025 0.000 1.080 47 E CA -0.087 56.287 56.400 -0.043 0.000 0.867 47 E CB 0.597 30.312 29.700 0.025 0.000 1.056 47 E HN 0.360 nan 8.360 nan 0.000 0.404 48 K N 1.797 122.163 120.400 -0.057 0.000 2.536 48 K HA 0.432 4.752 4.320 0.001 0.000 0.269 48 K C -0.896 175.612 176.600 -0.154 0.000 0.965 48 K CA -1.086 55.156 56.287 -0.075 0.000 0.860 48 K CB 1.696 34.159 32.500 -0.061 0.000 1.423 48 K HN 0.023 nan 8.250 nan 0.000 0.438 49 K N 1.970 122.250 120.400 -0.201 0.000 2.249 49 K HA 0.366 4.687 4.320 0.001 0.000 0.280 49 K C -0.066 176.413 176.600 -0.202 0.000 1.033 49 K CA -0.506 55.603 56.287 -0.297 0.000 0.946 49 K CB 0.597 32.921 32.500 -0.293 0.000 1.005 49 K HN 0.616 nan 8.250 nan 0.000 0.469 50 I N -1.262 119.172 120.570 -0.227 0.000 2.730 50 I HA 0.432 4.603 4.170 0.001 0.000 0.298 50 I C -0.690 175.297 176.117 -0.217 0.000 1.089 50 I CA -1.325 59.865 61.300 -0.184 0.000 1.041 50 I CB 1.958 39.860 38.000 -0.165 0.000 1.235 50 I HN 0.079 nan 8.210 nan 0.000 0.423 51 V N 5.666 125.478 119.914 -0.169 0.000 2.370 51 V HA 0.276 4.397 4.120 0.001 0.000 0.279 51 V C 0.968 176.951 176.094 -0.184 0.000 1.029 51 V CA -0.375 61.822 62.300 -0.172 0.000 0.870 51 V CB 1.344 33.099 31.823 -0.113 0.000 0.984 51 V HN 0.840 nan 8.190 nan 0.000 0.451 52 I N 0.491 120.902 120.570 -0.264 0.000 3.968 52 I HA 0.408 4.578 4.170 0.001 0.000 0.328 52 I C 0.169 176.182 176.117 -0.174 0.000 1.290 52 I CA 0.049 61.195 61.300 -0.257 0.000 1.163 52 I CB 0.449 38.176 38.000 -0.455 0.000 1.024 52 I HN 0.669 nan 8.210 nan 0.000 0.413 53 D N -0.259 120.061 120.400 -0.133 0.000 2.643 53 D HA 0.104 4.745 4.640 0.001 0.000 0.283 53 D C -0.209 176.079 176.300 -0.020 0.000 1.242 53 D CA -0.372 53.609 54.000 -0.033 0.000 0.863 53 D CB 0.569 41.408 40.800 0.065 0.000 1.382 53 D HN 0.057 nan 8.370 nan 0.000 0.444 54 D N -0.882 119.522 120.400 0.006 0.000 2.363 54 D HA 0.120 4.760 4.640 0.001 0.000 0.226 54 D C 1.179 177.490 176.300 0.018 0.000 1.020 54 D CA 0.455 54.458 54.000 0.006 0.000 0.892 54 D CB -0.295 40.510 40.800 0.009 0.000 0.900 54 D HN 0.442 nan 8.370 nan 0.000 0.531 55 A N -0.184 122.658 122.820 0.037 0.000 2.308 55 A HA 0.572 4.892 4.320 0.001 0.000 0.217 55 A C 1.878 179.486 177.584 0.039 0.000 1.216 55 A CA 0.210 52.282 52.037 0.057 0.000 0.864 55 A CB -0.519 18.554 19.000 0.121 0.000 0.902 55 A HN 0.513 nan 8.150 nan 0.000 0.499 56 G N -0.622 108.179 108.800 0.001 0.000 2.143 56 G HA2 -0.238 3.723 3.960 0.001 0.000 0.248 56 G HA3 -0.238 3.723 3.960 0.001 0.000 0.248 56 G C 0.338 175.210 174.900 -0.047 0.000 0.991 56 G CA 0.378 45.464 45.100 -0.024 0.000 0.689 56 G HN 0.598 nan 8.290 nan 0.000 0.522 57 T N 1.200 115.713 114.554 -0.069 0.000 2.902 57 T HA 0.399 4.749 4.350 0.001 0.000 0.301 57 T C 0.407 174.970 174.700 -0.228 0.000 1.012 57 T CA 0.639 62.648 62.100 -0.152 0.000 1.151 57 T CB 1.061 69.725 68.868 -0.341 0.000 0.946 57 T HN 0.489 nan 8.240 nan 0.000 0.542 58 E N 1.342 121.430 120.200 -0.186 0.000 2.207 58 E HA 0.632 4.982 4.350 0.001 0.000 0.270 58 E C -1.020 175.436 176.600 -0.240 0.000 0.927 58 E CA -0.891 55.385 56.400 -0.208 0.000 0.799 58 E CB 2.082 31.704 29.700 -0.129 0.000 1.172 58 E HN 0.232 nan 8.360 nan 0.000 0.404 59 V N 2.264 121.978 119.914 -0.334 0.000 2.709 59 V HA 0.130 4.250 4.120 0.001 0.000 0.308 59 V C -0.693 175.239 176.094 -0.271 0.000 1.062 59 V CA -0.767 61.322 62.300 -0.351 0.000 0.901 59 V CB 1.879 33.236 31.823 -0.776 0.000 1.003 59 V HN 0.708 nan 8.190 nan 0.000 0.425 60 H N 3.794 122.782 119.070 -0.137 0.000 3.008 60 H HA 0.432 4.989 4.556 0.001 0.000 0.268 60 H C 0.422 175.655 175.328 -0.160 0.000 1.323 60 H CA 0.113 56.099 56.048 -0.104 0.000 1.401 60 H CB 1.050 30.788 29.762 -0.040 0.000 1.556 60 H HN 0.788 nan 8.280 nan 0.000 0.502 61 A N 4.123 126.870 122.820 -0.123 0.000 2.371 61 A HA 0.367 4.688 4.320 0.001 0.000 0.257 61 A C 0.435 177.934 177.584 -0.143 0.000 1.089 61 A CA -0.293 51.678 52.037 -0.110 0.000 0.794 61 A CB 0.402 19.351 19.000 -0.086 0.000 1.029 61 A HN 0.734 nan 8.150 nan 0.000 0.488 62 M N 2.429 121.910 119.600 -0.197 0.000 2.016 62 M HA 0.423 4.903 4.480 0.001 0.000 0.315 62 M C -0.195 175.913 176.300 -0.319 0.000 0.930 62 M CA 0.044 55.156 55.300 -0.314 0.000 0.899 62 M CB 1.416 33.765 32.600 -0.418 0.000 1.401 62 M HN 0.734 nan 8.290 nan 0.000 0.386 63 A N 2.736 125.407 122.820 -0.249 0.000 2.287 63 A HA 0.784 5.104 4.320 0.001 0.000 0.317 63 A C -0.848 176.664 177.584 -0.120 0.000 1.220 63 A CA -0.486 51.462 52.037 -0.148 0.000 0.835 63 A CB 0.430 19.408 19.000 -0.036 0.000 1.180 63 A HN 0.636 nan 8.150 nan 0.000 0.500 64 F N 2.074 122.028 119.950 0.006 0.000 2.538 64 F HA 0.160 4.687 4.527 0.001 0.000 0.371 64 F C 1.468 177.303 175.800 0.059 0.000 1.087 64 F CA 1.134 59.157 58.000 0.039 0.000 1.250 64 F CB 0.295 39.378 39.000 0.137 0.000 1.110 64 F HN 0.840 nan 8.300 nan 0.000 0.570 65 N N 1.937 120.780 118.700 0.240 0.000 2.713 65 N HA -0.231 4.510 4.740 0.001 0.000 0.251 65 N C 0.959 176.541 175.510 0.119 0.000 1.117 65 N CA 1.343 54.492 53.050 0.166 0.000 0.770 65 N CB -1.062 37.535 38.487 0.183 0.000 1.137 65 N HN 1.136 nan 8.380 nan 0.000 0.566 66 G N -2.626 106.225 108.800 0.085 0.000 2.162 66 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 66 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 66 G C 0.165 175.098 174.900 0.054 0.000 0.976 66 G CA 1.492 46.621 45.100 0.049 0.000 0.655 66 G HN 1.393 nan 8.290 nan 0.000 0.533 67 T N -3.018 111.588 114.554 0.086 0.000 2.916 67 T HA 0.738 5.088 4.350 0.001 0.000 0.292 67 T C -0.735 174.015 174.700 0.082 0.000 1.064 67 T CA -0.487 61.660 62.100 0.078 0.000 1.011 67 T CB 3.049 71.975 68.868 0.097 0.000 1.152 67 T HN 0.867 nan 8.240 nan 0.000 0.510 68 V N 3.502 123.449 119.914 0.056 0.000 2.409 68 V HA 0.482 4.603 4.120 0.001 0.000 0.290 68 V C -2.143 173.948 176.094 -0.005 0.000 1.017 68 V CA -1.771 60.559 62.300 0.048 0.000 0.841 68 V CB 1.509 33.384 31.823 0.085 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.235 nan 4.420 nan 0.000 0.277 69 P C 0.341 177.715 177.300 0.123 0.000 1.276 69 P CA 0.023 63.132 63.100 0.015 0.000 0.788 69 P CB 1.035 32.707 31.700 -0.047 0.000 1.114 70 G N 0.233 109.142 108.800 0.182 0.000 2.636 70 G HA2 0.319 4.279 3.960 0.001 0.000 0.246 70 G HA3 0.319 4.279 3.960 0.001 0.000 0.246 70 G C -2.265 172.813 174.900 0.298 0.000 1.216 70 G CA -1.042 44.237 45.100 0.297 0.000 0.854 70 G HN 0.428 nan 8.290 nan 0.000 0.572 71 P HA 0.097 nan 4.420 nan 0.000 0.272 71 P C -0.450 176.960 177.300 0.184 0.000 1.230 71 P CA -0.491 62.769 63.100 0.265 0.000 0.788 71 P CB 1.164 32.999 31.700 0.226 0.000 0.949 72 L N 2.875 124.148 121.223 0.083 0.000 2.313 72 L HA 0.288 4.629 4.340 0.001 0.000 0.282 72 L C 0.204 177.060 176.870 -0.023 0.000 1.092 72 L CA 0.074 54.820 54.840 -0.155 0.000 0.831 72 L CB -0.100 41.771 42.059 -0.313 0.000 1.159 72 L HN 0.296 nan 8.230 nan 0.000 0.442 73 M N 5.276 124.821 119.600 -0.091 0.000 2.180 73 M HA 0.437 4.918 4.480 0.001 0.000 0.350 73 M C -1.010 175.272 176.300 -0.030 0.000 1.125 73 M CA -0.608 54.569 55.300 -0.206 0.000 1.031 73 M CB 1.629 33.749 32.600 -0.799 0.000 1.623 73 M HN 0.287 nan 8.290 nan 0.000 0.451 74 V N 4.800 124.884 119.914 0.285 0.000 2.448 74 V HA 0.737 4.857 4.120 0.001 0.000 0.295 74 V C -0.139 176.097 176.094 0.237 0.000 1.025 74 V CA -0.653 61.679 62.300 0.053 0.000 0.859 74 V CB 1.614 33.209 31.823 -0.379 0.000 0.988 74 V HN 0.773 nan 8.190 nan 0.000 0.431 75 V N 2.082 122.032 119.914 0.060 0.000 3.076 75 V HA 0.748 4.868 4.120 0.001 0.000 0.311 75 V C -1.206 174.818 176.094 -0.117 0.000 1.346 75 V CA -0.862 61.487 62.300 0.082 0.000 1.056 75 V CB 2.319 34.196 31.823 0.091 0.000 1.093 75 V HN 0.821 nan 8.190 nan 0.000 0.468 76 H N -0.458 118.645 119.070 0.055 0.000 2.731 76 H HA 0.586 5.142 4.556 0.001 0.000 0.368 76 H C -0.346 174.992 175.328 0.018 0.000 1.168 76 H CA -0.277 55.800 56.048 0.048 0.000 1.181 76 H CB 1.482 31.267 29.762 0.039 0.000 1.743 76 H HN 0.918 nan 8.280 nan 0.000 0.547 77 Q N 1.268 121.158 119.800 0.151 0.000 2.283 77 Q HA -0.110 4.230 4.340 0.001 0.000 0.301 77 Q C -0.364 175.647 176.000 0.019 0.000 1.063 77 Q CA 0.722 56.571 55.803 0.076 0.000 0.952 77 Q CB 0.146 28.941 28.738 0.094 0.000 1.166 77 Q HN 0.722 nan 8.270 nan 0.000 0.381 78 D N 1.618 121.977 120.400 -0.068 0.000 3.028 78 D HA -0.170 4.471 4.640 0.001 0.000 0.207 78 D C -0.858 175.301 176.300 -0.235 0.000 1.100 78 D CA 1.186 55.089 54.000 -0.162 0.000 0.995 78 D CB -0.545 40.205 40.800 -0.082 0.000 1.108 78 D HN 0.592 nan 8.370 nan 0.000 0.421 79 D N -1.024 119.281 120.400 -0.158 0.000 2.411 79 D HA 0.342 4.982 4.640 0.001 0.000 0.251 79 D C 0.332 176.449 176.300 -0.304 0.000 1.201 79 D CA 0.061 54.002 54.000 -0.098 0.000 0.996 79 D CB 0.350 41.152 40.800 0.003 0.000 1.101 79 D HN -0.004 nan 8.370 nan 0.000 0.504 80 Y N -0.076 120.141 120.300 -0.138 0.000 2.409 80 Y HA 0.427 4.977 4.550 0.000 0.000 0.339 80 Y C 0.022 175.732 175.900 -0.316 0.000 1.033 80 Y CA -0.811 57.149 58.100 -0.234 0.000 1.094 80 Y CB 1.498 39.859 38.460 -0.165 0.000 1.210 80 Y HN 0.078 nan 8.280 nan 0.000 0.456 81 L N 3.369 124.310 121.223 -0.470 0.000 2.298 81 L HA 0.488 4.828 4.340 0.001 0.000 0.284 81 L C -0.753 175.899 176.870 -0.363 0.000 1.013 81 L CA -0.429 54.132 54.840 -0.464 0.000 0.824 81 L CB 0.984 42.497 42.059 -0.909 0.000 1.221 81 L HN 0.717 nan 8.230 nan 0.000 0.418 82 E N 5.771 125.902 120.200 -0.116 0.000 2.101 82 E HA 0.270 4.621 4.350 0.001 0.000 0.260 82 E C -1.466 175.155 176.600 0.036 0.000 0.897 82 E CA -0.533 55.834 56.400 -0.056 0.000 0.744 82 E CB 1.255 30.921 29.700 -0.056 0.000 1.140 82 E HN 0.541 nan 8.360 nan 0.000 0.419 83 L N 4.421 125.681 121.223 0.063 0.000 2.275 83 L HA 0.440 4.780 4.340 0.001 0.000 0.288 83 L C -0.764 176.171 176.870 0.108 0.000 1.046 83 L CA -0.184 54.736 54.840 0.134 0.000 0.805 83 L CB 1.637 43.811 42.059 0.191 0.000 1.193 83 L HN 0.514 nan 8.230 nan 0.000 0.426 84 T N 6.267 120.880 114.554 0.100 0.000 2.753 84 T HA 0.371 4.722 4.350 0.001 0.000 0.297 84 T C -0.332 174.425 174.700 0.095 0.000 0.981 84 T CA -0.228 61.920 62.100 0.080 0.000 0.956 84 T CB 0.911 69.814 68.868 0.058 0.000 0.936 84 T HN 0.381 nan 8.240 nan 0.000 0.463 85 L N 5.825 127.109 121.223 0.102 0.000 2.322 85 L HA 0.690 5.030 4.340 0.001 0.000 0.281 85 L C -1.108 175.828 176.870 0.110 0.000 1.014 85 L CA -0.494 54.419 54.840 0.121 0.000 0.815 85 L CB 0.836 42.981 42.059 0.144 0.000 1.247 85 L HN 0.590 nan 8.230 nan 0.000 0.421 86 I N 4.361 124.997 120.570 0.110 0.000 2.465 86 I HA 0.389 4.559 4.170 0.001 0.000 0.291 86 I C -0.663 175.509 176.117 0.093 0.000 1.014 86 I CA -0.627 60.727 61.300 0.091 0.000 1.093 86 I CB 1.862 39.906 38.000 0.074 0.000 1.267 86 I HN 0.547 nan 8.210 nan 0.000 0.431 87 N N 7.916 126.673 118.700 0.094 0.000 2.621 87 N HA 0.424 5.164 4.740 0.001 0.000 0.237 87 N C -2.744 172.816 175.510 0.083 0.000 0.997 87 N CA -2.180 50.935 53.050 0.109 0.000 0.918 87 N CB 1.194 39.771 38.487 0.149 0.000 1.122 87 N HN 0.124 nan 8.380 nan 0.000 0.510 88 P HA -0.003 nan 4.420 nan 0.000 0.266 88 P C 0.541 177.873 177.300 0.053 0.000 1.193 88 P CA 0.141 63.273 63.100 0.054 0.000 0.770 88 P CB 0.498 32.224 31.700 0.045 0.000 0.836 89 E N 0.630 120.855 120.200 0.042 0.000 2.338 89 E HA -0.161 4.189 4.350 0.001 0.000 0.197 89 E C 0.790 177.412 176.600 0.036 0.000 1.007 89 E CA 1.419 57.841 56.400 0.037 0.000 0.849 89 E CB -0.892 28.826 29.700 0.029 0.000 0.774 89 E HN 0.466 nan 8.360 nan 0.000 0.506 90 T N -1.269 113.308 114.554 0.038 0.000 3.035 90 T HA -0.015 4.336 4.350 0.001 0.000 0.268 90 T C 0.809 175.536 174.700 0.045 0.000 1.109 90 T CA 0.070 62.192 62.100 0.037 0.000 1.119 90 T CB -0.222 68.666 68.868 0.032 0.000 0.900 90 T HN -0.012 nan 8.240 nan 0.000 0.503 91 N N 2.036 120.770 118.700 0.056 0.000 2.445 91 N HA 0.263 5.003 4.740 0.001 0.000 0.264 91 N C 1.369 176.914 175.510 0.059 0.000 1.227 91 N CA 0.425 53.520 53.050 0.075 0.000 0.963 91 N CB 1.408 39.971 38.487 0.126 0.000 1.188 91 N HN 0.456 nan 8.380 nan 0.000 0.491 92 T N -2.799 111.789 114.554 0.056 0.000 3.001 92 T HA 0.349 4.699 4.350 0.001 0.000 0.251 92 T C 0.614 175.312 174.700 -0.002 0.000 1.040 92 T CA 0.126 62.245 62.100 0.031 0.000 0.985 92 T CB -0.001 68.891 68.868 0.040 0.000 1.011 92 T HN 0.244 nan 8.240 nan 0.000 0.509 93 L N 1.244 122.432 121.223 -0.058 0.000 2.323 93 L HA 0.644 4.985 4.340 0.001 0.000 0.265 93 L C 0.052 176.707 176.870 -0.359 0.000 1.012 93 L CA -1.455 53.281 54.840 -0.173 0.000 0.820 93 L CB 1.931 43.879 42.059 -0.185 0.000 1.334 93 L HN 0.092 nan 8.230 nan 0.000 0.427 94 M N 1.525 120.972 119.600 -0.254 0.000 2.242 94 M HA 0.334 4.814 4.480 0.001 0.000 0.344 94 M C -1.159 174.923 176.300 -0.363 0.000 1.140 94 M CA 0.430 55.608 55.300 -0.204 0.000 1.160 94 M CB 0.380 32.929 32.600 -0.085 0.000 1.491 94 M HN 0.554 nan 8.290 nan 0.000 0.459 95 H N 2.407 121.505 119.070 0.047 0.000 2.985 95 H HA 0.586 5.143 4.556 0.001 0.000 0.360 95 H C -0.984 174.362 175.328 0.031 0.000 1.221 95 H CA -0.661 55.403 56.048 0.026 0.000 1.121 95 H CB 1.858 31.635 29.762 0.026 0.000 1.854 95 H HN 0.814 nan 8.280 nan 0.000 0.551 96 N N 0.421 119.235 118.700 0.190 0.000 3.439 96 N HA 0.413 5.154 4.740 0.001 0.000 0.313 96 N C -1.472 174.159 175.510 0.202 0.000 1.598 96 N CA -0.706 52.436 53.050 0.154 0.000 0.830 96 N CB 1.962 40.496 38.487 0.078 0.000 1.849 96 N HN 0.632 nan 8.380 nan 0.000 0.598 97 I N -0.542 120.088 120.570 0.100 0.000 2.680 97 I HA 0.333 4.504 4.170 0.001 0.000 0.291 97 I C -1.933 174.097 176.117 -0.146 0.000 1.244 97 I CA -0.473 60.810 61.300 -0.029 0.000 1.042 97 I CB 1.836 39.709 38.000 -0.212 0.000 1.277 97 I HN 0.595 nan 8.210 nan 0.000 0.423 98 D N 7.255 127.487 120.400 -0.280 0.000 2.408 98 D HA 0.342 4.982 4.640 0.001 0.000 0.243 98 D C -1.583 174.521 176.300 -0.326 0.000 1.075 98 D CA -0.063 53.791 54.000 -0.244 0.000 0.832 98 D CB 1.093 41.709 40.800 -0.305 0.000 1.162 98 D HN 0.231 nan 8.370 nan 0.000 0.515 99 F N 2.748 122.571 119.950 -0.212 0.000 2.385 99 F HA 0.270 4.797 4.527 0.001 0.000 0.360 99 F C 1.818 177.516 175.800 -0.169 0.000 1.122 99 F CA -0.558 57.300 58.000 -0.236 0.000 1.090 99 F CB 1.298 40.000 39.000 -0.497 0.000 1.150 99 F HN 0.510 nan 8.300 nan 0.000 0.472 100 H N 1.870 120.950 119.070 0.017 0.000 2.521 100 H HA -0.070 4.486 4.556 0.001 0.000 0.286 100 H C 1.883 177.104 175.328 -0.178 0.000 1.034 100 H CA 0.569 56.630 56.048 0.020 0.000 1.278 100 H CB 0.475 30.358 29.762 0.202 0.000 1.386 100 H HN 0.765 nan 8.280 nan 0.000 0.567 101 A N 1.173 123.787 122.820 -0.344 0.000 2.067 101 A HA 0.209 4.530 4.320 0.001 0.000 0.217 101 A C 1.522 178.684 177.584 -0.703 0.000 1.156 101 A CA 0.588 51.981 52.037 -1.073 0.000 0.683 101 A CB -0.124 18.337 19.000 -0.898 0.000 0.808 101 A HN 0.337 nan 8.150 nan 0.000 0.455 102 A N -0.843 121.509 122.820 -0.781 0.000 2.246 102 A HA 0.601 4.921 4.320 0.001 0.000 0.291 102 A C 0.062 177.423 177.584 -0.372 0.000 1.103 102 A CA 0.041 51.553 52.037 -0.874 0.000 0.844 102 A CB 0.288 18.446 19.000 -1.403 0.000 1.136 102 A HN 0.211 nan 8.150 nan 0.000 0.500 103 T N 0.141 114.551 114.554 -0.241 0.000 2.890 103 T HA 0.665 5.015 4.350 0.001 0.000 0.295 103 T C -0.125 174.530 174.700 -0.075 0.000 0.993 103 T CA 0.444 62.474 62.100 -0.117 0.000 0.979 103 T CB 0.945 69.774 68.868 -0.065 0.000 0.967 103 T HN 2.199 nan 8.240 nan 0.000 0.441 104 G N 1.850 110.614 108.800 -0.059 0.000 2.525 104 G HA2 0.440 4.400 3.960 0.001 0.000 0.685 104 G HA3 0.440 4.400 3.960 0.001 0.000 0.685 104 G C 0.097 174.982 174.900 -0.025 0.000 1.285 104 G CA -0.302 44.780 45.100 -0.030 0.000 0.849 104 G HN 1.777 nan 8.290 nan 0.000 0.653 105 A N 0.148 122.964 122.820 -0.007 0.000 2.415 105 A HA 0.095 4.416 4.320 0.001 0.000 0.292 105 A C 1.546 179.129 177.584 -0.002 0.000 1.452 105 A CA 1.660 53.698 52.037 0.002 0.000 0.750 105 A CB -1.779 17.229 19.000 0.013 0.000 1.099 105 A HN 2.528 nan 8.150 nan 0.000 0.391 106 L N -3.222 117.998 121.223 -0.006 0.000 3.839 106 L HA -0.307 4.033 4.340 0.001 0.000 0.416 106 L C 1.661 178.522 176.870 -0.014 0.000 1.195 106 L CA 0.855 55.693 54.840 -0.004 0.000 0.946 106 L CB -1.926 40.139 42.059 0.009 0.000 1.891 106 L HN 2.403 nan 8.230 nan 0.000 0.963 107 G N -1.940 106.838 108.800 -0.037 0.000 2.179 107 G HA2 0.025 3.985 3.960 0.001 0.000 0.260 107 G HA3 0.025 3.985 3.960 0.001 0.000 0.260 107 G C 1.065 175.945 174.900 -0.032 0.000 0.977 107 G CA 0.598 45.662 45.100 -0.060 0.000 0.641 107 G HN 1.753 nan 8.290 nan 0.000 0.533 108 G N -1.695 107.105 108.800 -0.001 0.000 2.255 108 G HA2 0.156 4.117 3.960 0.001 0.000 0.196 108 G HA3 0.156 4.117 3.960 0.001 0.000 0.196 108 G C 1.849 176.780 174.900 0.052 0.000 0.998 108 G CA 1.082 46.216 45.100 0.055 0.000 0.656 108 G HN 1.809 nan 8.290 nan 0.000 0.490 109 G N 0.834 109.645 108.800 0.019 0.000 2.448 109 G HA2 0.244 4.205 3.960 0.001 0.000 0.219 109 G HA3 0.244 4.205 3.960 0.001 0.000 0.219 109 G C 1.654 176.571 174.900 0.028 0.000 1.127 109 G CA 1.731 46.843 45.100 0.019 0.000 0.766 109 G HN 1.421 nan 8.290 nan 0.000 0.552 110 G N 0.185 109.000 108.800 0.025 0.000 2.572 110 G HA2 0.091 4.051 3.960 0.001 0.000 0.216 110 G HA3 0.091 4.051 3.960 0.001 0.000 0.216 110 G C 1.399 176.317 174.900 0.031 0.000 1.133 110 G CA 0.189 45.304 45.100 0.024 0.000 0.791 110 G HN 0.440 nan 8.290 nan 0.000 0.538 111 L N 0.679 121.926 121.223 0.041 0.000 2.766 111 L HA 0.207 4.547 4.340 0.001 0.000 0.242 111 L C 1.613 178.518 176.870 0.058 0.000 1.136 111 L CA 0.709 55.577 54.840 0.047 0.000 0.933 111 L CB 0.655 42.745 42.059 0.052 0.000 1.241 111 L HN 0.235 nan 8.230 nan 0.000 0.522 112 T N -4.912 109.680 114.554 0.064 0.000 3.288 112 T HA 0.221 4.571 4.350 0.001 0.000 0.293 112 T C 0.297 175.043 174.700 0.075 0.000 1.008 112 T CA -0.436 61.711 62.100 0.078 0.000 0.929 112 T CB -0.065 68.865 68.868 0.102 0.000 1.152 112 T HN 0.070 nan 8.240 nan 0.000 0.517 113 E N 2.629 122.862 120.200 0.055 0.000 2.220 113 E HA 0.343 4.693 4.350 0.001 0.000 0.272 113 E C -0.014 176.616 176.600 0.049 0.000 1.099 113 E CA -0.191 56.237 56.400 0.046 0.000 0.907 113 E CB 0.418 30.133 29.700 0.025 0.000 1.022 113 E HN 0.700 nan 8.360 nan 0.000 0.428 114 I N 0.549 121.158 120.570 0.064 0.000 2.436 114 I HA 0.393 4.563 4.170 0.001 0.000 0.289 114 I C -0.330 175.817 176.117 0.051 0.000 1.010 114 I CA -0.987 60.350 61.300 0.062 0.000 1.098 114 I CB 1.526 39.577 38.000 0.085 0.000 1.266 114 I HN 0.201 nan 8.210 nan 0.000 0.434 115 N N 5.686 124.406 118.700 0.032 0.000 2.445 115 N HA 0.362 5.102 4.740 0.001 0.000 0.264 115 N C -2.579 172.952 175.510 0.036 0.000 1.227 115 N CA -1.271 51.789 53.050 0.017 0.000 0.963 115 N CB 0.505 38.998 38.487 0.011 0.000 1.188 115 N HN 0.430 nan 8.380 nan 0.000 0.491 116 P HA 0.019 nan 4.420 nan 0.000 0.265 116 P C 0.512 177.836 177.300 0.040 0.000 1.193 116 P CA 0.916 64.044 63.100 0.047 0.000 0.765 116 P CB 0.475 32.197 31.700 0.037 0.000 0.823 117 G N 1.536 110.363 108.800 0.045 0.000 2.176 117 G HA2 -0.188 3.773 3.960 0.001 0.000 0.232 117 G HA3 -0.188 3.773 3.960 0.001 0.000 0.232 117 G C -0.016 174.907 174.900 0.038 0.000 0.986 117 G CA -0.289 44.833 45.100 0.037 0.000 0.643 117 G HN 0.542 nan 8.290 nan 0.000 0.522 118 E N 0.015 120.242 120.200 0.046 0.000 2.264 118 E HA 0.683 5.034 4.350 0.001 0.000 0.260 118 E C 0.012 176.647 176.600 0.057 0.000 0.961 118 E CA -0.735 55.693 56.400 0.046 0.000 0.834 118 E CB 1.582 31.309 29.700 0.044 0.000 1.230 118 E HN 0.498 nan 8.360 nan 0.000 0.412 119 K N -0.628 119.805 120.400 0.054 0.000 2.522 119 K HA 0.701 5.022 4.320 0.001 0.000 0.275 119 K C -1.153 175.482 176.600 0.060 0.000 1.006 119 K CA -0.778 55.547 56.287 0.062 0.000 0.890 119 K CB 2.416 34.949 32.500 0.055 0.000 1.475 119 K HN 0.424 nan 8.250 nan 0.000 0.441 120 T N 0.319 114.914 114.554 0.068 0.000 2.853 120 T HA 0.522 4.873 4.350 0.001 0.000 0.311 120 T C -1.738 173.003 174.700 0.068 0.000 1.307 120 T CA -0.822 61.317 62.100 0.064 0.000 1.019 120 T CB 1.027 69.938 68.868 0.073 0.000 1.264 120 T HN 0.572 nan 8.240 nan 0.000 0.497 121 I N 3.801 124.407 120.570 0.059 0.000 2.410 121 I HA 0.500 4.670 4.170 0.001 0.000 0.286 121 I C -1.068 175.087 176.117 0.064 0.000 1.009 121 I CA -0.896 60.438 61.300 0.057 0.000 1.111 121 I CB 1.732 39.753 38.000 0.034 0.000 1.262 121 I HN 0.423 nan 8.210 nan 0.000 0.443 122 L N 7.530 128.806 121.223 0.088 0.000 2.329 122 L HA 0.607 4.948 4.340 0.001 0.000 0.279 122 L C -0.532 176.386 176.870 0.080 0.000 1.014 122 L CA -0.152 54.752 54.840 0.106 0.000 0.814 122 L CB 1.479 43.641 42.059 0.172 0.000 1.257 122 L HN 0.583 nan 8.230 nan 0.000 0.424 123 R N 4.533 125.078 120.500 0.075 0.000 2.599 123 R HA 0.676 5.017 4.340 0.001 0.000 0.295 123 R C -1.818 174.563 176.300 0.136 0.000 0.963 123 R CA -0.565 55.556 56.100 0.034 0.000 0.883 123 R CB 1.333 31.640 30.300 0.012 0.000 1.171 123 R HN 0.666 nan 8.270 nan 0.000 0.450 124 F N 0.574 120.500 119.950 -0.040 0.000 2.626 124 F HA 0.502 5.030 4.527 0.000 0.000 0.311 124 F C -1.457 174.300 175.800 -0.072 0.000 1.088 124 F CA -1.250 56.714 58.000 -0.059 0.000 0.949 124 F CB 1.332 40.230 39.000 -0.170 0.000 1.322 124 F HN 0.310 nan 8.300 nan 0.000 0.461 125 K N 2.120 122.588 120.400 0.113 0.000 2.227 125 K HA 0.700 5.021 4.320 0.001 0.000 0.280 125 K C -0.405 176.161 176.600 -0.056 0.000 1.041 125 K CA -0.606 55.520 56.287 -0.269 0.000 0.905 125 K CB 1.308 33.614 32.500 -0.322 0.000 1.068 125 K HN 0.936 nan 8.250 nan 0.000 0.470 126 A N 3.940 126.636 122.820 -0.207 0.000 2.990 126 A HA 0.058 4.378 4.320 0.001 0.000 0.282 126 A C 1.069 178.615 177.584 -0.063 0.000 1.688 126 A CA -0.245 51.759 52.037 -0.055 0.000 1.391 126 A CB -0.759 18.174 19.000 -0.112 0.000 1.112 126 A HN 0.930 nan 8.150 nan 0.000 0.588 127 T N -1.426 113.101 114.554 -0.046 0.000 3.035 127 T HA 0.060 4.410 4.350 0.001 0.000 0.268 127 T C 0.656 175.368 174.700 0.021 0.000 1.109 127 T CA 0.914 62.996 62.100 -0.030 0.000 1.119 127 T CB -0.176 68.676 68.868 -0.028 0.000 0.900 127 T HN 0.509 nan 8.240 nan 0.000 0.503 128 K N 2.622 123.046 120.400 0.040 0.000 2.292 128 K HA 0.444 4.765 4.320 0.001 0.000 0.257 128 K C -2.997 173.766 176.600 0.272 0.000 0.940 128 K CA -2.482 53.896 56.287 0.152 0.000 0.811 128 K CB 2.175 34.799 32.500 0.207 0.000 1.120 128 K HN 0.096 nan 8.250 nan 0.000 0.428 129 P HA 0.299 nan 4.420 nan 0.000 0.285 129 P C -0.218 177.148 177.300 0.110 0.000 1.259 129 P CA 0.033 63.305 63.100 0.286 0.000 0.794 129 P CB 1.572 33.443 31.700 0.286 0.000 0.940 130 G N 1.252 110.002 108.800 -0.083 0.000 2.362 130 G HA2 0.280 4.240 3.960 0.001 0.000 0.288 130 G HA3 0.280 4.240 3.960 0.001 0.000 0.288 130 G C -1.176 173.316 174.900 -0.680 0.000 1.305 130 G CA -0.331 44.081 45.100 -1.146 0.000 0.910 130 G HN 0.493 nan 8.290 nan 0.000 0.518 131 V N -1.954 117.446 119.914 -0.856 0.000 2.472 131 V HA 0.923 5.043 4.120 0.001 0.000 0.290 131 V C -0.472 175.335 176.094 -0.479 0.000 1.037 131 V CA -0.927 61.148 62.300 -0.375 0.000 0.908 131 V CB 0.838 32.516 31.823 -0.242 0.000 0.985 131 V HN 0.789 nan 8.190 nan 0.000 0.454 132 F N 1.607 121.519 119.950 -0.064 0.000 2.599 132 F HA 0.687 5.214 4.527 0.001 0.000 0.311 132 F C 0.074 175.857 175.800 -0.028 0.000 1.076 132 F CA -1.106 56.897 58.000 0.004 0.000 0.937 132 F CB 2.247 41.289 39.000 0.070 0.000 1.282 132 F HN 0.389 nan 8.300 nan 0.000 0.460 133 V N 2.114 122.105 119.914 0.127 0.000 2.834 133 V HA 0.234 4.354 4.120 0.001 0.000 0.301 133 V C -0.936 175.026 176.094 -0.221 0.000 1.066 133 V CA -0.337 61.889 62.300 -0.123 0.000 1.052 133 V CB 1.140 32.847 31.823 -0.193 0.000 1.021 133 V HN 0.638 nan 8.190 nan 0.000 0.480 134 Y N 2.626 122.761 120.300 -0.275 0.000 2.492 134 Y HA 0.868 5.418 4.550 0.001 0.000 0.346 134 Y C -0.697 175.041 175.900 -0.271 0.000 0.997 134 Y CA -1.539 56.284 58.100 -0.460 0.000 1.025 134 Y CB 1.342 39.364 38.460 -0.730 0.000 1.263 134 Y HN 0.870 nan 8.280 nan 0.000 0.454 135 H N 0.387 119.440 119.070 -0.027 0.000 3.037 135 H HA 0.495 5.052 4.556 0.001 0.000 0.336 135 H C -1.516 173.954 175.328 0.237 0.000 1.323 135 H CA -1.477 54.662 56.048 0.151 0.000 1.159 135 H CB 0.734 30.520 29.762 0.039 0.000 1.882 135 H HN 1.145 nan 8.280 nan 0.000 0.535 136 C N 2.051 121.665 119.300 0.524 0.000 2.657 136 C HA 0.792 5.252 4.460 0.001 0.000 0.404 136 C C 0.652 175.837 174.990 0.325 0.000 1.291 136 C CA 0.679 59.907 59.018 0.349 0.000 2.218 136 C CB -0.956 26.934 27.740 0.250 0.000 2.687 136 C HN 1.058 nan 8.230 nan 0.000 0.634 137 A N 6.168 129.073 122.820 0.142 0.000 3.124 137 A HA 0.530 4.850 4.320 0.001 0.000 0.295 137 A C -2.979 174.613 177.584 0.014 0.000 1.199 137 A CA -0.669 51.448 52.037 0.134 0.000 0.845 137 A CB 0.274 19.389 19.000 0.192 0.000 1.381 137 A HN 0.709 nan 8.150 nan 0.000 0.537 138 P HA 0.379 nan 4.420 nan 0.000 0.282 138 P C -2.668 174.615 177.300 -0.029 0.000 1.262 138 P CA -1.105 61.923 63.100 -0.120 0.000 0.773 138 P CB 0.335 31.848 31.700 -0.311 0.000 0.879 139 P HA -0.029 nan 4.420 nan 0.000 0.261 139 P C 1.166 178.481 177.300 0.026 0.000 1.173 139 P CA 1.622 64.734 63.100 0.020 0.000 0.760 139 P CB 0.028 31.736 31.700 0.013 0.000 0.783 140 G N 3.018 111.846 108.800 0.046 0.000 2.253 140 G HA2 -0.298 3.662 3.960 0.001 0.000 0.251 140 G HA3 -0.298 3.662 3.960 0.001 0.000 0.251 140 G C 0.447 175.410 174.900 0.103 0.000 0.998 140 G CA 0.231 45.364 45.100 0.055 0.000 0.621 140 G HN 0.528 nan 8.290 nan 0.000 0.524 141 M N 0.975 120.657 119.600 0.136 0.000 3.181 141 M HA 0.296 4.777 4.480 0.001 0.000 0.422 141 M C 1.574 178.056 176.300 0.303 0.000 1.481 141 M CA -0.232 55.241 55.300 0.288 0.000 0.783 141 M CB 1.202 34.035 32.600 0.388 0.000 1.437 141 M HN 0.031 nan 8.290 nan 0.000 0.505 142 V N 2.034 122.065 119.914 0.194 0.000 2.216 142 V HA -0.148 3.972 4.120 0.001 0.000 0.243 142 V C -0.311 175.909 176.094 0.209 0.000 1.044 142 V CA 2.105 64.511 62.300 0.177 0.000 0.995 142 V CB -1.643 30.267 31.823 0.144 0.000 0.633 142 V HN 0.371 nan 8.190 nan 0.000 0.446 143 P HA -0.219 nan 4.420 nan 0.000 0.218 143 P C 1.480 178.919 177.300 0.231 0.000 1.148 143 P CA 1.831 65.011 63.100 0.134 0.000 0.822 143 P CB -0.193 31.544 31.700 0.061 0.000 0.784 144 W N 1.371 122.750 121.300 0.132 0.000 2.335 144 W HA -0.173 4.487 4.660 0.000 0.000 0.311 144 W C 2.513 179.151 176.519 0.198 0.000 1.213 144 W CA 1.638 59.080 57.345 0.161 0.000 1.274 144 W CB -1.329 28.299 29.460 0.280 0.000 1.148 144 W HN 0.092 nan 8.180 nan 0.000 0.498 145 H N -1.321 117.756 119.070 0.012 0.000 2.357 145 H HA -0.141 4.416 4.556 0.001 0.000 0.301 145 H C 2.189 177.476 175.328 -0.068 0.000 1.082 145 H CA 2.021 57.981 56.048 -0.147 0.000 1.342 145 H CB -0.461 29.303 29.762 0.003 0.000 1.389 145 H HN -0.010 nan 8.280 nan 0.000 0.511 146 V N 1.335 121.336 119.914 0.144 0.000 2.332 146 V HA -0.201 3.920 4.120 0.001 0.000 0.248 146 V C 2.616 178.729 176.094 0.032 0.000 1.055 146 V CA 1.758 64.093 62.300 0.059 0.000 1.038 146 V CB -0.532 31.265 31.823 -0.042 0.000 0.651 146 V HN 0.390 nan 8.190 nan 0.000 0.450 147 V N -2.907 117.051 119.914 0.074 0.000 3.630 147 V HA 0.170 4.291 4.120 0.001 0.000 0.273 147 V C 1.420 177.648 176.094 0.223 0.000 1.248 147 V CA 1.242 63.628 62.300 0.143 0.000 1.170 147 V CB -0.079 31.909 31.823 0.275 0.000 0.899 147 V HN 0.393 nan 8.190 nan 0.000 0.457 148 S N 0.748 116.495 115.700 0.079 0.000 2.557 148 S HA 0.517 4.988 4.470 0.001 0.000 0.223 148 S C 1.533 176.205 174.600 0.121 0.000 0.969 148 S CA 0.540 58.771 58.200 0.051 0.000 0.927 148 S CB 0.445 63.449 63.200 -0.327 0.000 0.806 148 S HN 1.309 nan 8.310 nan 0.000 0.489 149 G N 1.779 110.647 108.800 0.114 0.000 2.141 149 G HA2 -0.263 3.697 3.960 0.001 0.000 0.231 149 G HA3 -0.263 3.697 3.960 0.001 0.000 0.231 149 G C 0.197 175.108 174.900 0.020 0.000 0.984 149 G CA 0.110 45.248 45.100 0.065 0.000 0.660 149 G HN 0.488 nan 8.290 nan 0.000 0.525 150 M N 1.616 121.211 119.600 -0.008 0.000 3.586 150 M HA 0.417 4.898 4.480 0.001 0.000 0.225 150 M C 0.314 176.784 176.300 0.283 0.000 1.428 150 M CA 0.171 55.462 55.300 -0.015 0.000 1.613 150 M CB -0.627 31.865 32.600 -0.180 0.000 1.063 150 M HN 0.583 nan 8.290 nan 0.000 0.593 151 N N 0.061 118.921 118.700 0.267 0.000 2.823 151 N HA 0.890 5.630 4.740 0.001 0.000 0.251 151 N C -0.789 174.614 175.510 -0.180 0.000 1.392 151 N CA -0.809 52.311 53.050 0.116 0.000 0.864 151 N CB 1.366 39.870 38.487 0.029 0.000 1.481 151 N HN 0.194 nan 8.380 nan 0.000 0.508 152 G N -0.922 107.407 108.800 -0.784 0.000 2.677 152 G HA2 0.897 4.857 3.960 0.001 0.000 0.283 152 G HA3 0.897 4.857 3.960 0.001 0.000 0.283 152 G C -1.795 172.522 174.900 -0.971 0.000 1.221 152 G CA -0.231 44.323 45.100 -0.909 0.000 0.851 152 G HN 1.137 nan 8.290 nan 0.000 0.504 153 A N -1.073 121.248 122.820 -0.831 0.000 2.599 153 A HA 0.840 5.161 4.320 0.001 0.000 0.290 153 A C -1.176 176.341 177.584 -0.110 0.000 1.101 153 A CA -0.038 51.771 52.037 -0.380 0.000 0.674 153 A CB 1.106 19.877 19.000 -0.381 0.000 1.277 153 A HN 2.024 nan 8.150 nan 0.000 0.419 154 I N -2.117 118.480 120.570 0.045 0.000 3.074 154 I HA 0.857 5.027 4.170 0.001 0.000 0.310 154 I C -0.864 175.280 176.117 0.046 0.000 1.153 154 I CA -1.119 60.214 61.300 0.055 0.000 0.993 154 I CB 2.329 40.436 38.000 0.179 0.000 1.237 154 I HN 0.815 nan 8.210 nan 0.000 0.443 155 M N 4.498 124.098 119.600 0.000 0.000 2.259 155 M HA 0.574 5.054 4.480 0.001 0.000 0.304 155 M C -1.937 174.402 176.300 0.065 0.000 1.019 155 M CA -0.676 54.642 55.300 0.030 0.000 0.922 155 M CB 1.902 34.474 32.600 -0.048 0.000 1.600 155 M HN 0.533 nan 8.290 nan 0.000 0.433 156 V N 6.778 126.796 119.914 0.174 0.000 2.277 156 V HA 0.335 4.455 4.120 0.001 0.000 0.269 156 V C -0.006 176.205 176.094 0.195 0.000 1.036 156 V CA -0.567 61.821 62.300 0.147 0.000 0.821 156 V CB 0.670 32.621 31.823 0.214 0.000 1.052 156 V HN 0.836 nan 8.190 nan 0.000 0.462 157 L N 6.869 128.091 121.223 -0.002 0.000 2.439 157 L HA 0.340 4.681 4.340 0.001 0.000 0.269 157 L C -2.094 174.823 176.870 0.078 0.000 1.179 157 L CA -1.501 53.318 54.840 -0.035 0.000 0.828 157 L CB 1.002 42.879 42.059 -0.303 0.000 1.106 157 L HN 0.361 nan 8.230 nan 0.000 0.467 158 P HA 0.102 nan 4.420 nan 0.000 0.272 158 P C -0.053 177.367 177.300 0.200 0.000 1.223 158 P CA -0.455 62.716 63.100 0.119 0.000 0.784 158 P CB 0.521 32.256 31.700 0.059 0.000 0.923 159 R N 2.377 122.976 120.500 0.165 0.000 2.159 159 R HA -0.142 4.198 4.340 0.001 0.000 0.237 159 R C 1.311 177.655 176.300 0.073 0.000 1.131 159 R CA 1.382 57.553 56.100 0.118 0.000 0.982 159 R CB -0.725 29.596 30.300 0.035 0.000 0.868 159 R HN 0.637 nan 8.270 nan 0.000 0.453 160 E N 0.723 120.979 120.200 0.094 0.000 2.437 160 E HA 0.134 4.484 4.350 0.001 0.000 0.189 160 E C 0.545 177.221 176.600 0.127 0.000 1.054 160 E CA 0.499 56.966 56.400 0.111 0.000 0.874 160 E CB -0.076 29.711 29.700 0.144 0.000 1.011 160 E HN 0.245 nan 8.360 nan 0.000 0.474 161 G N 1.061 109.908 108.800 0.078 0.000 2.725 161 G HA2 -0.245 3.716 3.960 0.001 0.000 0.220 161 G HA3 -0.245 3.716 3.960 0.001 0.000 0.220 161 G C -0.520 174.300 174.900 -0.134 0.000 1.357 161 G CA -0.230 44.843 45.100 -0.045 0.000 0.866 161 G HN 0.224 nan 8.290 nan 0.000 0.548 162 L N 0.417 121.467 121.223 -0.289 0.000 2.399 162 L HA 0.707 5.048 4.340 0.001 0.000 0.266 162 L C 0.538 177.162 176.870 -0.411 0.000 1.114 162 L CA -0.628 54.004 54.840 -0.346 0.000 0.804 162 L CB 1.306 43.141 42.059 -0.374 0.000 1.146 162 L HN 0.705 nan 8.230 nan 0.000 0.451 163 H N -1.243 117.763 119.070 -0.106 0.000 2.928 163 H HA 0.304 4.861 4.556 0.001 0.000 0.371 163 H C -0.921 174.378 175.328 -0.049 0.000 1.186 163 H CA -0.946 55.047 56.048 -0.092 0.000 1.134 163 H CB 1.436 31.165 29.762 -0.054 0.000 1.824 163 H HN 0.623 nan 8.280 nan 0.000 0.554 164 D N -0.116 120.239 120.400 -0.076 0.000 2.478 164 D HA 0.134 4.774 4.640 0.001 0.000 0.274 164 D C 1.598 177.908 176.300 0.016 0.000 1.234 164 D CA -0.284 53.613 54.000 -0.172 0.000 1.069 164 D CB -0.038 40.566 40.800 -0.327 0.000 1.113 164 D HN 0.647 nan 8.370 nan 0.000 0.571 165 G N -1.222 107.592 108.800 0.023 0.000 2.509 165 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 165 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 165 G C 0.987 175.907 174.900 0.034 0.000 1.124 165 G CA 0.434 45.559 45.100 0.042 0.000 0.776 165 G HN 0.360 nan 8.290 nan 0.000 0.547 166 K N -0.660 119.756 120.400 0.027 0.000 2.373 166 K HA 0.386 4.707 4.320 0.001 0.000 0.202 166 K C 1.413 178.023 176.600 0.017 0.000 1.025 166 K CA 0.443 56.741 56.287 0.018 0.000 1.115 166 K CB 0.759 33.269 32.500 0.016 0.000 0.858 166 K HN 0.202 nan 8.250 nan 0.000 0.525 167 G N 0.649 109.469 108.800 0.034 0.000 2.195 167 G HA2 -0.248 3.712 3.960 0.001 0.000 0.246 167 G HA3 -0.248 3.712 3.960 0.001 0.000 0.246 167 G C -0.309 174.690 174.900 0.165 0.000 0.984 167 G CA -0.304 44.821 45.100 0.042 0.000 0.633 167 G HN 0.089 nan 8.290 nan 0.000 0.525 168 K N 1.305 121.751 120.400 0.076 0.000 2.412 168 K HA 0.604 4.924 4.320 0.001 0.000 0.281 168 K C 0.868 177.439 176.600 -0.048 0.000 1.027 168 K CA 0.410 56.713 56.287 0.027 0.000 0.989 168 K CB 0.862 33.340 32.500 -0.037 0.000 0.935 168 K HN 0.842 nan 8.250 nan 0.000 0.475 169 A N 3.802 126.543 122.820 -0.131 0.000 2.483 169 A HA 0.222 4.542 4.320 0.001 0.000 0.238 169 A C -0.074 177.279 177.584 -0.385 0.000 1.070 169 A CA -0.064 51.706 52.037 -0.444 0.000 0.770 169 A CB -0.021 18.768 19.000 -0.352 0.000 1.008 169 A HN 0.659 nan 8.150 nan 0.000 0.497 170 L N 2.537 123.484 121.223 -0.459 0.000 2.377 170 L HA 0.349 4.689 4.340 0.001 0.000 0.270 170 L C -0.474 176.281 176.870 -0.192 0.000 0.991 170 L CA -0.196 54.350 54.840 -0.489 0.000 0.851 170 L CB 1.961 43.530 42.059 -0.816 0.000 1.218 170 L HN 0.721 nan 8.230 nan 0.000 0.420 171 T N 1.742 116.297 114.554 0.002 0.000 2.770 171 T HA 0.439 4.789 4.350 0.001 0.000 0.283 171 T C -0.543 174.295 174.700 0.230 0.000 0.988 171 T CA -0.414 61.693 62.100 0.012 0.000 0.957 171 T CB 0.537 69.350 68.868 -0.093 0.000 0.930 171 T HN 0.280 nan 8.240 nan 0.000 0.443 172 Y N 0.727 121.173 120.300 0.244 0.000 2.301 172 Y HA 0.525 5.075 4.550 0.001 0.000 0.325 172 Y C 0.727 176.619 175.900 -0.013 0.000 1.203 172 Y CA -1.242 56.878 58.100 0.034 0.000 1.255 172 Y CB 0.586 39.003 38.460 -0.072 0.000 1.232 172 Y HN 0.427 nan 8.280 nan 0.000 0.501 173 D N 1.238 121.716 120.400 0.130 0.000 2.240 173 D HA 0.041 4.682 4.640 0.001 0.000 0.206 173 D C -0.151 176.213 176.300 0.107 0.000 0.963 173 D CA 1.094 55.136 54.000 0.071 0.000 0.863 173 D CB 0.360 41.187 40.800 0.044 0.000 0.973 173 D HN 0.593 nan 8.370 nan 0.000 0.501 174 K N 0.089 120.566 120.400 0.129 0.000 2.512 174 K HA 0.604 4.924 4.320 0.001 0.000 0.263 174 K C -0.965 175.574 176.600 -0.101 0.000 0.966 174 K CA -0.680 55.612 56.287 0.007 0.000 0.851 174 K CB 3.288 35.738 32.500 -0.082 0.000 1.395 174 K HN -0.127 nan 8.250 nan 0.000 0.440 175 I N 1.410 121.821 120.570 -0.265 0.000 2.619 175 I HA 0.450 4.621 4.170 0.001 0.000 0.292 175 I C -1.859 174.024 176.117 -0.391 0.000 1.100 175 I CA -0.745 60.352 61.300 -0.339 0.000 1.043 175 I CB 1.322 39.125 38.000 -0.328 0.000 1.239 175 I HN 0.570 nan 8.210 nan 0.000 0.420 176 Y N 6.149 126.436 120.300 -0.023 0.000 2.499 176 Y HA 0.435 4.985 4.550 0.001 0.000 0.347 176 Y C -1.176 174.723 175.900 -0.001 0.000 0.987 176 Y CA -0.621 57.453 58.100 -0.044 0.000 1.044 176 Y CB 1.855 40.258 38.460 -0.096 0.000 1.245 176 Y HN 0.426 nan 8.280 nan 0.000 0.461 177 Y N 2.549 122.859 120.300 0.016 0.000 2.388 177 Y HA 0.669 5.220 4.550 0.001 0.000 0.328 177 Y C -1.549 174.258 175.900 -0.155 0.000 0.963 177 Y CA -1.815 56.247 58.100 -0.063 0.000 1.240 177 Y CB 0.748 39.177 38.460 -0.051 0.000 1.118 177 Y HN 0.351 nan 8.280 nan 0.000 0.484 178 V N 6.333 125.943 119.914 -0.507 0.000 2.333 178 V HA 0.555 4.675 4.120 0.001 0.000 0.274 178 V C 0.546 176.060 176.094 -0.966 0.000 1.028 178 V CA -0.397 61.429 62.300 -0.789 0.000 0.851 178 V CB 1.092 32.431 31.823 -0.807 0.000 1.000 178 V HN 0.982 nan 8.190 nan 0.000 0.456 179 G N 3.595 111.821 108.800 -0.955 0.000 2.319 179 G HA2 0.529 4.489 3.960 0.001 0.000 0.308 179 G HA3 0.529 4.489 3.960 0.001 0.000 0.308 179 G C -0.483 174.234 174.900 -0.304 0.000 1.117 179 G CA -0.331 44.404 45.100 -0.608 0.000 0.903 179 G HN 0.732 nan 8.290 nan 0.000 0.436 180 E N 1.484 121.587 120.200 -0.162 0.000 2.197 180 E HA 0.445 4.796 4.350 0.001 0.000 0.281 180 E C -0.633 175.916 176.600 -0.086 0.000 0.995 180 E CA -0.661 55.769 56.400 0.049 0.000 0.808 180 E CB 1.200 31.068 29.700 0.281 0.000 1.093 180 E HN 0.350 nan 8.360 nan 0.000 0.394 181 Q N 3.418 123.098 119.800 -0.200 0.000 2.321 181 Q HA 0.215 4.555 4.340 0.001 0.000 0.270 181 Q C -1.835 173.853 176.000 -0.519 0.000 1.032 181 Q CA -0.836 54.714 55.803 -0.423 0.000 0.784 181 Q CB 1.402 29.721 28.738 -0.698 0.000 1.264 181 Q HN 0.561 nan 8.270 nan 0.000 0.448 182 D N 3.420 123.577 120.400 -0.405 0.000 2.317 182 D HA 0.289 4.929 4.640 0.001 0.000 0.234 182 D C -0.831 175.223 176.300 -0.410 0.000 1.112 182 D CA -0.171 53.622 54.000 -0.345 0.000 0.840 182 D CB 0.375 41.095 40.800 -0.133 0.000 1.078 182 D HN 0.203 nan 8.370 nan 0.000 0.486 183 F N 1.178 120.955 119.950 -0.288 0.000 2.458 183 F HA 0.357 4.885 4.527 0.001 0.000 0.330 183 F C -0.342 175.187 175.800 -0.452 0.000 1.082 183 F CA -1.099 56.778 58.000 -0.206 0.000 0.995 183 F CB 1.416 40.323 39.000 -0.156 0.000 1.170 183 F HN 0.196 nan 8.300 nan 0.000 0.478 184 Y N 1.660 122.132 120.300 0.288 0.000 2.787 184 Y HA 0.469 5.020 4.550 0.001 0.000 0.352 184 Y C -0.577 175.434 175.900 0.186 0.000 1.027 184 Y CA -1.015 57.206 58.100 0.202 0.000 1.219 184 Y CB 0.846 39.394 38.460 0.148 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.484 124.552 119.914 0.255 0.000 2.406 185 V HA 0.309 4.430 4.120 0.001 0.000 0.272 185 V C -2.115 174.206 176.094 0.378 0.000 1.043 185 V CA -2.228 60.219 62.300 0.244 0.000 0.915 185 V CB 0.959 32.795 31.823 0.022 0.000 0.988 185 V HN 0.406 nan 8.190 nan 0.000 0.466 186 P HA 0.303 nan 4.420 nan 0.000 0.269 186 P C -0.422 177.050 177.300 0.286 0.000 1.209 186 P CA -0.062 63.211 63.100 0.289 0.000 0.776 186 P CB 0.599 32.481 31.700 0.303 0.000 0.876 187 R N 1.045 121.635 120.500 0.150 0.000 2.854 187 R HA 0.423 4.764 4.340 0.001 0.000 0.271 187 R C -0.290 176.017 176.300 0.012 0.000 0.994 187 R CA -0.848 55.267 56.100 0.025 0.000 0.945 187 R CB 1.114 31.347 30.300 -0.112 0.000 1.194 187 R HN 0.475 nan 8.270 nan 0.000 0.476 188 D N -0.144 120.240 120.400 -0.025 0.000 2.451 188 D HA 0.031 4.671 4.640 0.001 0.000 0.259 188 D C 0.384 176.666 176.300 -0.031 0.000 1.201 188 D CA -0.556 53.432 54.000 -0.020 0.000 1.028 188 D CB 0.569 41.351 40.800 -0.029 0.000 1.095 188 D HN 0.325 nan 8.370 nan 0.000 0.539 189 E N -0.581 119.605 120.200 -0.022 0.000 2.463 189 E HA -0.151 4.199 4.350 0.001 0.000 0.201 189 E C 0.267 176.847 176.600 -0.035 0.000 1.045 189 E CA 0.634 57.020 56.400 -0.024 0.000 0.872 189 E CB -0.691 28.999 29.700 -0.016 0.000 0.797 189 E HN 0.526 nan 8.360 nan 0.000 0.538 190 N N -0.353 118.320 118.700 -0.045 0.000 2.235 190 N HA 0.139 4.880 4.740 0.001 0.000 0.209 190 N C 0.685 176.148 175.510 -0.078 0.000 1.122 190 N CA 0.268 53.287 53.050 -0.052 0.000 0.845 190 N CB 0.934 39.394 38.487 -0.044 0.000 1.004 190 N HN 0.162 nan 8.380 nan 0.000 0.499 191 G N 1.626 110.366 108.800 -0.099 0.000 2.153 191 G HA2 -0.340 3.621 3.960 0.001 0.000 0.252 191 G HA3 -0.340 3.621 3.960 0.001 0.000 0.252 191 G C 0.064 174.810 174.900 -0.255 0.000 0.994 191 G CA 0.243 45.246 45.100 -0.161 0.000 0.698 191 G HN 0.365 nan 8.290 nan 0.000 0.521 192 K N 0.082 120.366 120.400 -0.194 0.000 2.183 192 K HA 0.526 4.846 4.320 0.001 0.000 0.274 192 K C 0.039 176.536 176.600 -0.172 0.000 1.009 192 K CA -0.932 55.242 56.287 -0.189 0.000 0.888 192 K CB 0.543 32.995 32.500 -0.081 0.000 1.078 192 K HN 0.149 nan 8.250 nan 0.000 0.459 193 Y N 3.105 123.417 120.300 0.020 0.000 2.620 193 Y HA -0.026 4.524 4.550 0.001 0.000 0.330 193 Y C 0.614 176.509 175.900 -0.008 0.000 1.186 193 Y CA 0.178 58.298 58.100 0.035 0.000 1.467 193 Y CB 0.559 39.054 38.460 0.059 0.000 1.262 193 Y HN 0.330 nan 8.280 nan 0.000 0.550 194 K N 3.998 124.486 120.400 0.146 0.000 2.126 194 K HA 0.382 4.702 4.320 0.001 0.000 0.257 194 K C -0.586 175.915 176.600 -0.164 0.000 1.007 194 K CA -0.822 55.420 56.287 -0.075 0.000 0.928 194 K CB 0.890 33.291 32.500 -0.165 0.000 1.013 194 K HN 0.511 nan 8.250 nan 0.000 0.473 195 K N 1.593 121.779 120.400 -0.356 0.000 2.328 195 K HA 0.411 4.731 4.320 0.001 0.000 0.246 195 K C -1.210 175.098 176.600 -0.486 0.000 0.955 195 K CA -0.787 55.358 56.287 -0.237 0.000 0.817 195 K CB 1.376 33.825 32.500 -0.084 0.000 1.208 195 K HN 0.399 nan 8.250 nan 0.000 0.432 196 Y N -0.137 120.260 120.300 0.162 0.000 2.576 196 Y HA 0.181 4.731 4.550 0.001 0.000 0.346 196 Y C 0.652 176.689 175.900 0.229 0.000 1.018 196 Y CA -0.814 57.370 58.100 0.140 0.000 1.050 196 Y CB 1.953 40.440 38.460 0.044 0.000 1.280 196 Y HN 0.610 nan 8.280 nan 0.000 0.474 197 E N 0.888 121.249 120.200 0.268 0.000 2.474 197 E HA 0.463 4.814 4.350 0.001 0.000 0.195 197 E C -0.409 176.308 176.600 0.196 0.000 1.039 197 E CA 0.092 56.619 56.400 0.211 0.000 0.881 197 E CB 0.657 30.429 29.700 0.120 0.000 0.970 197 E HN 0.499 nan 8.360 nan 0.000 0.486 198 A N 0.581 123.430 122.820 0.049 0.000 2.589 198 A HA 0.417 4.737 4.320 0.001 0.000 0.296 198 A C -2.452 174.843 177.584 -0.481 0.000 1.062 198 A CA -1.279 50.706 52.037 -0.086 0.000 0.686 198 A CB 1.127 20.127 19.000 0.000 0.000 1.282 198 A HN -0.199 nan 8.150 nan 0.000 0.404 199 P HA -0.101 nan 4.420 nan 0.000 0.214 199 P C 1.742 179.095 177.300 0.087 0.000 1.163 199 P CA 2.394 65.376 63.100 -0.198 0.000 0.883 199 P CB 0.200 31.915 31.700 0.025 0.000 0.788 200 G N -0.408 108.465 108.800 0.122 0.000 2.462 200 G HA2 -0.259 3.701 3.960 0.001 0.000 0.220 200 G HA3 -0.259 3.701 3.960 0.001 0.000 0.220 200 G C 1.149 176.017 174.900 -0.053 0.000 1.121 200 G CA 0.893 46.032 45.100 0.065 0.000 0.758 200 G HN 0.181 nan 8.290 nan 0.000 0.559 201 D N 0.841 121.190 120.400 -0.086 0.000 2.178 201 D HA -0.016 4.625 4.640 0.001 0.000 0.201 201 D C 2.602 178.731 176.300 -0.286 0.000 0.980 201 D CA 1.190 55.141 54.000 -0.081 0.000 0.842 201 D CB -0.206 40.622 40.800 0.046 0.000 0.948 201 D HN 0.358 nan 8.370 nan 0.000 0.472 202 A N -0.764 121.701 122.820 -0.592 0.000 2.218 202 A HA -0.011 4.309 4.320 0.001 0.000 0.209 202 A C 1.778 179.123 177.584 -0.399 0.000 1.168 202 A CA -0.059 51.370 52.037 -1.013 0.000 0.804 202 A CB -0.563 17.704 19.000 -1.221 0.000 0.834 202 A HN 0.248 nan 8.150 nan 0.000 0.482 203 Y N 0.960 121.017 120.300 -0.405 0.000 2.014 203 Y HA -0.337 4.213 4.550 0.001 0.000 0.272 203 Y C 2.314 177.958 175.900 -0.426 0.000 1.164 203 Y CA 2.625 60.355 58.100 -0.616 0.000 1.114 203 Y CB -0.233 37.694 38.460 -0.890 0.000 0.961 203 Y HN 0.482 nan 8.280 nan 0.000 0.489 204 E N -0.303 119.758 120.200 -0.231 0.000 2.058 204 E HA -0.272 4.079 4.350 0.001 0.000 0.194 204 E C 1.781 178.251 176.600 -0.217 0.000 0.997 204 E CA 1.759 58.030 56.400 -0.215 0.000 0.801 204 E CB -0.199 29.472 29.700 -0.049 0.000 0.746 204 E HN 0.556 nan 8.360 nan 0.000 0.450 205 D N -0.489 119.826 120.400 -0.140 0.000 2.117 205 D HA -0.119 4.521 4.640 0.001 0.000 0.197 205 D C 1.941 178.205 176.300 -0.061 0.000 0.987 205 D CA 1.538 55.510 54.000 -0.046 0.000 0.829 205 D CB -0.492 40.353 40.800 0.075 0.000 0.961 205 D HN 0.191 nan 8.370 nan 0.000 0.460 206 T N 0.400 114.874 114.554 -0.133 0.000 2.777 206 T HA -0.074 4.276 4.350 0.001 0.000 0.266 206 T C 2.245 176.866 174.700 -0.132 0.000 1.040 206 T CA 0.594 62.661 62.100 -0.055 0.000 1.141 206 T CB -0.286 68.590 68.868 0.013 0.000 0.868 206 T HN -0.030 nan 8.240 nan 0.000 0.444 207 V N 1.674 121.381 119.914 -0.346 0.000 2.392 207 V HA -0.189 3.932 4.120 0.001 0.000 0.249 207 V C 2.489 178.471 176.094 -0.187 0.000 1.059 207 V CA 1.622 63.715 62.300 -0.345 0.000 1.051 207 V CB -0.535 30.972 31.823 -0.526 0.000 0.658 207 V HN 0.455 nan 8.190 nan 0.000 0.455 208 K N -0.091 120.229 120.400 -0.134 0.000 2.057 208 K HA -0.143 4.178 4.320 0.001 0.000 0.207 208 K C 2.008 178.600 176.600 -0.012 0.000 1.049 208 K CA 1.559 57.809 56.287 -0.061 0.000 0.931 208 K CB -0.088 32.392 32.500 -0.034 0.000 0.714 208 K HN 0.365 nan 8.250 nan 0.000 0.440 209 V N 1.319 121.251 119.914 0.030 0.000 2.453 209 V HA -0.225 3.896 4.120 0.001 0.000 0.247 209 V C 2.304 178.467 176.094 0.115 0.000 1.048 209 V CA 1.602 63.977 62.300 0.125 0.000 1.049 209 V CB -0.361 31.598 31.823 0.226 0.000 0.672 209 V HN 0.362 nan 8.190 nan 0.000 0.457 210 M N -0.513 119.044 119.600 -0.071 0.000 2.108 210 M HA -0.193 4.287 4.480 0.001 0.000 0.261 210 M C 2.365 178.533 176.300 -0.219 0.000 1.066 210 M CA 1.865 56.917 55.300 -0.413 0.000 1.107 210 M CB -0.475 31.867 32.600 -0.430 0.000 1.356 210 M HN 0.168 nan 8.290 nan 0.000 0.406 211 R N -0.290 120.143 120.500 -0.111 0.000 2.241 211 R HA -0.103 4.237 4.340 0.001 0.000 0.224 211 R C 2.138 178.432 176.300 -0.010 0.000 1.101 211 R CA 1.710 57.774 56.100 -0.060 0.000 0.995 211 R CB -0.710 29.561 30.300 -0.049 0.000 0.870 211 R HN 0.543 nan 8.270 nan 0.000 0.463 212 T N -1.663 112.908 114.554 0.028 0.000 3.085 212 T HA 0.052 4.403 4.350 0.001 0.000 0.263 212 T C 1.135 175.886 174.700 0.086 0.000 1.127 212 T CA 0.204 62.340 62.100 0.061 0.000 1.103 212 T CB -0.149 68.772 68.868 0.089 0.000 0.921 212 T HN 0.292 nan 8.240 nan 0.000 0.510 213 L N 0.311 121.592 121.223 0.097 0.000 4.179 213 L HA -0.144 4.197 4.340 0.001 0.000 0.418 213 L C -0.502 176.496 176.870 0.213 0.000 1.168 213 L CA 0.658 55.581 54.840 0.138 0.000 0.972 213 L CB -2.793 39.311 42.059 0.075 0.000 2.005 213 L HN 0.403 nan 8.230 nan 0.000 0.935 214 T N 0.705 115.417 114.554 0.263 0.000 2.912 214 T HA 0.409 4.759 4.350 0.001 0.000 0.326 214 T C -2.081 172.694 174.700 0.126 0.000 1.080 214 T CA -0.968 61.230 62.100 0.163 0.000 1.000 214 T CB 1.857 70.784 68.868 0.098 0.000 1.008 214 T HN 0.017 nan 8.240 nan 0.000 0.473 215 P HA 0.129 nan 4.420 nan 0.000 0.272 215 P C 1.010 178.180 177.300 -0.217 0.000 1.223 215 P CA -0.246 62.538 63.100 -0.527 0.000 0.784 215 P CB 0.920 32.238 31.700 -0.636 0.000 0.923 216 T N -1.307 113.158 114.554 -0.148 0.000 3.014 216 T HA 0.024 4.374 4.350 0.001 0.000 0.263 216 T C 0.271 174.805 174.700 -0.277 0.000 1.078 216 T CA 0.838 62.909 62.100 -0.048 0.000 1.135 216 T CB -0.510 68.476 68.868 0.196 0.000 0.895 216 T HN 0.526 nan 8.240 nan 0.000 0.480 217 H N -0.815 118.173 119.070 -0.138 0.000 2.930 217 H HA 0.713 5.269 4.556 0.001 0.000 0.371 217 H C -1.511 173.712 175.328 -0.176 0.000 1.169 217 H CA -0.849 55.129 56.048 -0.116 0.000 1.157 217 H CB 2.315 32.053 29.762 -0.040 0.000 1.789 217 H HN 0.016 nan 8.280 nan 0.000 0.547 218 V N 3.259 123.117 119.914 -0.094 0.000 2.488 218 V HA 0.500 4.621 4.120 0.001 0.000 0.293 218 V C -0.590 175.338 176.094 -0.277 0.000 1.027 218 V CA -0.728 61.447 62.300 -0.208 0.000 0.862 218 V CB 1.329 33.017 31.823 -0.224 0.000 1.008 218 V HN 0.682 nan 8.190 nan 0.000 0.428 219 V N 1.295 121.044 119.914 -0.275 0.000 3.102 219 V HA 0.788 4.909 4.120 0.001 0.000 0.312 219 V C -1.239 174.727 176.094 -0.213 0.000 1.135 219 V CA -0.859 61.260 62.300 -0.302 0.000 1.022 219 V CB 2.539 34.301 31.823 -0.102 0.000 1.056 219 V HN 0.402 nan 8.190 nan 0.000 0.436 220 F N 1.138 120.991 119.950 -0.163 0.000 2.450 220 F HA 0.571 5.098 4.527 0.001 0.000 0.332 220 F C 1.266 176.949 175.800 -0.195 0.000 1.093 220 F CA -0.810 57.065 58.000 -0.209 0.000 1.003 220 F CB 0.654 39.533 39.000 -0.201 0.000 1.151 220 F HN 0.922 nan 8.300 nan 0.000 0.474 221 N N 1.432 120.110 118.700 -0.037 0.000 2.710 221 N HA -0.249 4.491 4.740 0.001 0.000 0.249 221 N C 1.061 176.555 175.510 -0.028 0.000 1.059 221 N CA 0.692 53.689 53.050 -0.088 0.000 0.720 221 N CB -0.644 37.775 38.487 -0.113 0.000 0.983 221 N HN 1.162 nan 8.380 nan 0.000 0.544 222 G N -2.051 106.752 108.800 0.005 0.000 2.184 222 G HA2 -0.088 3.873 3.960 0.001 0.000 0.264 222 G HA3 -0.088 3.873 3.960 0.001 0.000 0.264 222 G C 0.016 174.983 174.900 0.112 0.000 0.975 222 G CA 0.816 45.976 45.100 0.100 0.000 0.642 222 G HN 1.355 nan 8.290 nan 0.000 0.536 223 A N -1.577 121.263 122.820 0.033 0.000 2.597 223 A HA 0.745 5.065 4.320 0.001 0.000 0.292 223 A C -0.246 177.312 177.584 -0.043 0.000 1.057 223 A CA 0.095 52.127 52.037 -0.008 0.000 0.674 223 A CB 0.954 19.930 19.000 -0.039 0.000 1.278 223 A HN 1.436 nan 8.150 nan 0.000 0.416 224 V N 1.495 121.382 119.914 -0.045 0.000 2.599 224 V HA 0.400 4.521 4.120 0.001 0.000 0.300 224 V C 1.696 177.746 176.094 -0.073 0.000 1.034 224 V CA 1.960 64.221 62.300 -0.066 0.000 1.115 224 V CB 0.393 32.200 31.823 -0.026 0.000 0.934 224 V HN 2.475 nan 8.190 nan 0.000 0.485 225 G N 3.964 112.701 108.800 -0.106 0.000 2.168 225 G HA2 -0.277 3.683 3.960 0.001 0.000 0.263 225 G HA3 -0.277 3.683 3.960 0.001 0.000 0.263 225 G C 1.047 175.888 174.900 -0.098 0.000 0.977 225 G CA 0.641 45.674 45.100 -0.112 0.000 0.659 225 G HN 1.381 nan 8.290 nan 0.000 0.533 226 A N -0.368 122.406 122.820 -0.077 0.000 1.917 226 A HA 0.178 4.498 4.320 0.001 0.000 0.219 226 A C 1.849 179.378 177.584 -0.092 0.000 1.182 226 A CA 1.650 53.648 52.037 -0.066 0.000 0.633 226 A CB -0.187 18.783 19.000 -0.049 0.000 0.819 226 A HN 0.960 nan 8.150 nan 0.000 0.448 227 L N 1.133 122.289 121.223 -0.111 0.000 3.064 227 L HA 0.218 4.558 4.340 0.001 0.000 0.233 227 L C 0.334 177.083 176.870 -0.201 0.000 1.333 227 L CA -0.032 54.704 54.840 -0.173 0.000 1.140 227 L CB -0.570 41.365 42.059 -0.206 0.000 1.519 227 L HN 0.518 nan 8.230 nan 0.000 0.493 228 T N -4.539 109.912 114.554 -0.172 0.000 2.838 228 T HA 0.768 5.118 4.350 0.001 0.000 0.292 228 T C 0.671 175.352 174.700 -0.032 0.000 1.113 228 T CA 0.030 62.033 62.100 -0.161 0.000 1.008 228 T CB 2.440 71.109 68.868 -0.333 0.000 1.259 228 T HN 0.315 nan 8.240 nan 0.000 0.520 229 G N 2.182 111.018 108.800 0.061 0.000 2.651 229 G HA2 -0.402 3.559 3.960 0.001 0.000 0.315 229 G HA3 -0.402 3.559 3.960 0.001 0.000 0.315 229 G C 0.789 175.707 174.900 0.030 0.000 1.258 229 G CA 1.180 46.310 45.100 0.051 0.000 1.002 229 G HN 1.361 nan 8.290 nan 0.000 0.551 230 D N 0.778 121.192 120.400 0.023 0.000 2.315 230 D HA -0.093 4.547 4.640 0.001 0.000 0.211 230 D C 1.597 177.913 176.300 0.027 0.000 0.977 230 D CA 1.757 55.774 54.000 0.028 0.000 0.894 230 D CB -0.158 40.658 40.800 0.027 0.000 0.910 230 D HN 0.629 nan 8.370 nan 0.000 0.490 231 K N -0.097 120.299 120.400 -0.007 0.000 2.478 231 K HA 0.393 4.713 4.320 0.001 0.000 0.205 231 K C 0.108 176.630 176.600 -0.130 0.000 1.033 231 K CA -0.324 55.937 56.287 -0.044 0.000 1.091 231 K CB 1.448 33.913 32.500 -0.059 0.000 0.844 231 K HN 0.088 nan 8.250 nan 0.000 0.507 232 A N 1.394 124.159 122.820 -0.092 0.000 2.462 232 A HA 0.240 4.560 4.320 0.001 0.000 0.243 232 A C 0.272 177.691 177.584 -0.276 0.000 1.076 232 A CA -0.051 51.897 52.037 -0.148 0.000 0.773 232 A CB 0.064 19.065 19.000 0.000 0.000 1.010 232 A HN 0.245 nan 8.150 nan 0.000 0.493 233 M N 1.655 120.897 119.600 -0.597 0.000 2.241 233 M HA 0.347 4.827 4.480 0.001 0.000 0.335 233 M C 0.791 176.896 176.300 -0.324 0.000 1.122 233 M CA 0.303 55.097 55.300 -0.843 0.000 1.164 233 M CB 1.003 32.469 32.600 -1.889 0.000 1.459 233 M HN 0.878 nan 8.290 nan 0.000 0.461 234 T N -0.629 113.927 114.554 0.004 0.000 2.916 234 T HA 0.966 5.317 4.350 0.001 0.000 0.292 234 T C -0.824 174.004 174.700 0.213 0.000 1.064 234 T CA -0.789 61.396 62.100 0.143 0.000 1.011 234 T CB 2.118 71.067 68.868 0.136 0.000 1.152 234 T HN 0.925 nan 8.240 nan 0.000 0.510 235 A N 0.208 123.033 122.820 0.007 0.000 2.483 235 A HA 0.938 5.258 4.320 0.001 0.000 0.294 235 A C -1.390 176.096 177.584 -0.163 0.000 1.077 235 A CA -0.656 51.315 52.037 -0.110 0.000 0.633 235 A CB 0.587 19.344 19.000 -0.406 0.000 1.318 235 A HN 1.931 nan 8.150 nan 0.000 0.455 236 A N -0.511 122.235 122.820 -0.123 0.000 2.498 236 A HA 0.713 5.033 4.320 0.001 0.000 0.298 236 A C -0.497 177.080 177.584 -0.012 0.000 1.075 236 A CA -0.450 51.555 52.037 -0.053 0.000 0.714 236 A CB 1.031 20.034 19.000 0.004 0.000 1.299 236 A HN 1.784 nan 8.150 nan 0.000 0.407 237 V N 1.488 121.423 119.914 0.036 0.000 2.644 237 V HA 0.356 4.477 4.120 0.001 0.000 0.305 237 V C 1.622 177.751 176.094 0.059 0.000 1.053 237 V CA 2.342 64.690 62.300 0.081 0.000 1.186 237 V CB 0.259 32.126 31.823 0.074 0.000 0.895 237 V HN 2.203 nan 8.190 nan 0.000 0.490 238 G N 3.618 112.454 108.800 0.059 0.000 2.234 238 G HA2 -0.198 3.763 3.960 0.001 0.000 0.235 238 G HA3 -0.198 3.763 3.960 0.001 0.000 0.235 238 G C 0.131 175.052 174.900 0.036 0.000 0.997 238 G CA 0.128 45.246 45.100 0.031 0.000 0.623 238 G HN 0.646 nan 8.290 nan 0.000 0.514 239 E N 1.002 121.241 120.200 0.066 0.000 2.354 239 E HA 0.425 4.775 4.350 0.001 0.000 0.269 239 E C 0.018 176.651 176.600 0.055 0.000 1.036 239 E CA -0.087 56.354 56.400 0.067 0.000 0.876 239 E CB 0.558 30.304 29.700 0.076 0.000 1.009 239 E HN 0.291 nan 8.360 nan 0.000 0.416 240 K N 1.873 122.270 120.400 -0.005 0.000 2.211 240 K HA 0.370 4.691 4.320 0.001 0.000 0.275 240 K C -1.045 175.429 176.600 -0.209 0.000 1.024 240 K CA -0.488 55.694 56.287 -0.173 0.000 0.887 240 K CB 1.465 33.905 32.500 -0.100 0.000 1.084 240 K HN 0.151 nan 8.250 nan 0.000 0.463 241 V N 4.172 123.897 119.914 -0.315 0.000 2.588 241 V HA 0.332 4.452 4.120 0.001 0.000 0.304 241 V C -0.973 174.947 176.094 -0.290 0.000 1.042 241 V CA -1.054 61.152 62.300 -0.157 0.000 0.877 241 V CB 1.695 33.609 31.823 0.153 0.000 0.996 241 V HN 0.563 nan 8.190 nan 0.000 0.425 242 L N 5.989 127.049 121.223 -0.272 0.000 2.282 242 L HA 0.647 4.987 4.340 0.001 0.000 0.288 242 L C -0.600 176.244 176.870 -0.042 0.000 1.033 242 L CA 0.186 54.908 54.840 -0.197 0.000 0.807 242 L CB 1.047 42.811 42.059 -0.491 0.000 1.209 242 L HN 0.568 nan 8.230 nan 0.000 0.423 243 I N 6.190 126.819 120.570 0.098 0.000 2.359 243 I HA 0.302 4.472 4.170 0.001 0.000 0.284 243 I C -0.624 175.629 176.117 0.226 0.000 1.018 243 I CA -0.764 60.630 61.300 0.158 0.000 1.173 243 I CB 1.533 39.616 38.000 0.139 0.000 1.326 243 I HN 0.247 nan 8.210 nan 0.000 0.462 244 V N 5.800 125.833 119.914 0.199 0.000 2.498 244 V HA 0.246 4.366 4.120 0.001 0.000 0.279 244 V C -0.376 175.929 176.094 0.351 0.000 1.048 244 V CA -0.318 62.134 62.300 0.252 0.000 0.967 244 V CB 1.140 33.063 31.823 0.166 0.000 0.988 244 V HN 0.640 nan 8.190 nan 0.000 0.473 245 H N 2.576 121.798 119.070 0.252 0.000 2.667 245 H HA 0.676 5.233 4.556 0.001 0.000 0.353 245 H C -0.331 175.103 175.328 0.176 0.000 1.072 245 H CA -0.190 55.979 56.048 0.201 0.000 1.214 245 H CB 1.686 31.589 29.762 0.235 0.000 1.600 245 H HN 0.808 nan 8.280 nan 0.000 0.527 246 S N 4.408 120.300 115.700 0.319 0.000 2.599 246 S HA 0.494 4.964 4.470 0.001 0.000 0.287 246 S C -1.268 173.433 174.600 0.169 0.000 1.105 246 S CA -0.943 57.397 58.200 0.232 0.000 0.899 246 S CB 2.540 65.859 63.200 0.198 0.000 1.100 246 S HN 0.601 nan 8.310 nan 0.000 0.482 247 Q N 0.280 120.133 119.800 0.089 0.000 2.444 247 Q HA 0.474 4.814 4.340 0.001 0.000 0.239 247 Q C -0.082 175.918 176.000 -0.001 0.000 0.853 247 Q CA -0.258 55.565 55.803 0.033 0.000 0.856 247 Q CB 1.628 30.384 28.738 0.029 0.000 1.413 247 Q HN 0.993 nan 8.270 nan 0.000 0.437 248 A N 3.089 125.888 122.820 -0.035 0.000 2.167 248 A HA -0.011 4.309 4.320 0.001 0.000 0.214 248 A C 1.143 178.678 177.584 -0.080 0.000 1.151 248 A CA 1.542 53.539 52.037 -0.066 0.000 0.735 248 A CB 0.124 19.052 19.000 -0.121 0.000 0.802 248 A HN 0.636 nan 8.150 nan 0.000 0.467 249 N N -1.936 116.737 118.700 -0.046 0.000 2.218 249 N HA 0.139 4.880 4.740 0.001 0.000 0.224 249 N C 0.162 175.680 175.510 0.012 0.000 1.248 249 N CA -0.031 53.005 53.050 -0.024 0.000 0.875 249 N CB 0.545 39.025 38.487 -0.011 0.000 1.165 249 N HN 0.318 nan 8.380 nan 0.000 0.485 250 R N 0.202 120.706 120.500 0.007 0.000 2.698 250 R HA 0.289 4.629 4.340 0.001 0.000 0.275 250 R C -1.413 174.866 176.300 -0.035 0.000 1.001 250 R CA -0.650 55.459 56.100 0.015 0.000 0.896 250 R CB 0.964 31.290 30.300 0.043 0.000 1.218 250 R HN 0.025 nan 8.270 nan 0.000 0.462 251 D N 1.010 121.385 120.400 -0.043 0.000 2.419 251 D HA 0.110 4.750 4.640 0.001 0.000 0.236 251 D C -0.211 175.965 176.300 -0.207 0.000 1.165 251 D CA 0.780 54.670 54.000 -0.183 0.000 0.882 251 D CB 1.364 42.142 40.800 -0.035 0.000 1.201 251 D HN 0.413 nan 8.370 nan 0.000 0.443 252 T N -0.514 113.797 114.554 -0.405 0.000 2.843 252 T HA 0.564 4.914 4.350 0.001 0.000 0.302 252 T C -1.484 172.982 174.700 -0.390 0.000 1.232 252 T CA -0.991 60.938 62.100 -0.285 0.000 1.009 252 T CB 1.017 69.773 68.868 -0.186 0.000 1.254 252 T HN 0.511 nan 8.240 nan 0.000 0.504 253 R N 2.097 122.446 120.500 -0.253 0.000 2.629 253 R HA 0.406 4.746 4.340 0.001 0.000 0.275 253 R C -3.204 172.833 176.300 -0.439 0.000 1.719 253 R CA -1.785 54.189 56.100 -0.209 0.000 1.472 253 R CB 0.712 31.033 30.300 0.035 0.000 1.237 253 R HN 0.307 nan 8.270 nan 0.000 0.589 254 P HA 0.026 nan 4.420 nan 0.000 0.269 254 P C -0.865 175.586 177.300 -1.416 0.000 1.209 254 P CA -0.078 62.331 63.100 -1.152 0.000 0.776 254 P CB 0.562 31.501 31.700 -1.269 0.000 0.876 255 N N 2.471 120.545 118.700 -1.044 0.000 2.493 255 N HA 0.168 4.908 4.740 0.001 0.000 0.279 255 N C -2.040 173.312 175.510 -0.262 0.000 1.082 255 N CA -0.501 52.161 53.050 -0.648 0.000 0.963 255 N CB 1.026 39.392 38.487 -0.202 0.000 1.627 255 N HN 0.143 nan 8.380 nan 0.000 0.499 256 L N 5.313 126.553 121.223 0.027 0.000 2.282 256 L HA 0.540 4.880 4.340 0.001 0.000 0.287 256 L C -0.374 176.594 176.870 0.162 0.000 1.075 256 L CA -0.354 54.633 54.840 0.245 0.000 0.839 256 L CB -0.148 42.017 42.059 0.176 0.000 1.219 256 L HN 0.465 nan 8.230 nan 0.000 0.434 257 I N 6.522 127.228 120.570 0.226 0.000 2.581 257 I HA 0.272 4.442 4.170 0.001 0.000 0.285 257 I C 1.421 177.636 176.117 0.163 0.000 1.129 257 I CA 0.946 62.352 61.300 0.177 0.000 1.397 257 I CB -0.003 38.113 38.000 0.193 0.000 1.399 257 I HN 0.903 nan 8.210 nan 0.000 0.537 258 G N 4.040 112.865 108.800 0.042 0.000 2.232 258 G HA2 -0.155 3.805 3.960 0.001 0.000 0.226 258 G HA3 -0.155 3.805 3.960 0.001 0.000 0.226 258 G C 0.332 175.259 174.900 0.046 0.000 0.996 258 G CA -0.247 44.823 45.100 -0.050 0.000 0.626 258 G HN 0.945 nan 8.290 nan 0.000 0.509 259 G N -1.234 107.552 108.800 -0.024 0.000 3.212 259 G HA2 0.782 4.742 3.960 0.001 0.000 0.188 259 G HA3 0.782 4.742 3.960 0.001 0.000 0.188 259 G C -0.697 173.586 174.900 -1.029 0.000 1.254 259 G CA -0.034 44.778 45.100 -0.480 0.000 0.957 259 G HN 0.717 nan 8.290 nan 0.000 0.596 260 H N -2.692 115.849 119.070 -0.882 0.000 2.918 260 H HA 0.546 5.102 4.556 0.001 0.000 0.303 260 H C -0.253 174.828 175.328 -0.410 0.000 1.380 260 H CA -0.380 55.458 56.048 -0.350 0.000 1.134 260 H CB 1.536 31.235 29.762 -0.105 0.000 1.842 260 H HN 0.799 nan 8.280 nan 0.000 0.533 261 G N 0.166 108.951 108.800 -0.026 0.000 2.655 261 G HA2 0.164 4.124 3.960 0.001 0.000 0.334 261 G HA3 0.164 4.124 3.960 0.001 0.000 0.334 261 G C -0.317 174.473 174.900 -0.185 0.000 1.099 261 G CA -0.389 44.499 45.100 -0.354 0.000 1.075 261 G HN 0.562 nan 8.290 nan 0.000 0.463 262 D N 1.127 121.531 120.400 0.007 0.000 2.117 262 D HA -0.066 4.575 4.640 0.001 0.000 0.197 262 D C -0.129 175.792 176.300 -0.630 0.000 0.987 262 D CA 1.594 55.469 54.000 -0.209 0.000 0.829 262 D CB 0.116 40.891 40.800 -0.042 0.000 0.961 262 D HN 0.504 nan 8.370 nan 0.000 0.460 263 Y N -0.865 119.330 120.300 -0.175 0.000 2.373 263 Y HA 0.458 5.008 4.550 0.001 0.000 0.336 263 Y C -0.523 175.049 175.900 -0.546 0.000 0.979 263 Y CA -0.886 56.951 58.100 -0.439 0.000 1.080 263 Y CB 2.351 40.450 38.460 -0.601 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.894 122.508 119.914 -0.500 0.000 2.482 264 V HA 0.208 4.329 4.120 0.001 0.000 0.295 264 V C -1.016 174.886 176.094 -0.320 0.000 1.026 264 V CA -1.111 60.918 62.300 -0.452 0.000 0.856 264 V CB 1.444 32.884 31.823 -0.638 0.000 1.001 264 V HN 0.778 nan 8.190 nan 0.000 0.424 265 W N 4.142 125.446 121.300 0.008 0.000 2.072 265 W HA 0.337 4.998 4.660 0.001 0.000 0.413 265 W C 1.118 177.635 176.519 -0.003 0.000 0.865 265 W CA -0.243 57.126 57.345 0.040 0.000 1.579 265 W CB 0.724 30.250 29.460 0.110 0.000 1.720 265 W HN 0.823 nan 8.180 nan 0.000 0.301 266 A N 1.818 124.717 122.820 0.132 0.000 1.972 266 A HA -0.209 4.112 4.320 0.001 0.000 0.219 266 A C 2.107 179.776 177.584 0.141 0.000 1.169 266 A CA 2.332 54.463 52.037 0.157 0.000 0.635 266 A CB -0.608 18.495 19.000 0.171 0.000 0.810 266 A HN 0.475 nan 8.150 nan 0.000 0.446 267 T N -4.466 110.153 114.554 0.109 0.000 3.113 267 T HA 0.357 4.707 4.350 0.001 0.000 0.256 267 T C 1.504 176.178 174.700 -0.043 0.000 1.131 267 T CA 1.138 63.268 62.100 0.050 0.000 1.074 267 T CB -0.119 68.775 68.868 0.044 0.000 0.944 267 T HN 1.701 nan 8.240 nan 0.000 0.516 268 G N 1.453 110.236 108.800 -0.028 0.000 2.184 268 G HA2 -0.224 3.736 3.960 0.001 0.000 0.264 268 G HA3 -0.224 3.736 3.960 0.001 0.000 0.264 268 G C -0.041 174.518 174.900 -0.568 0.000 0.975 268 G CA 0.132 45.095 45.100 -0.229 0.000 0.642 268 G HN 0.612 nan 8.290 nan 0.000 0.536 269 K N 0.167 120.349 120.400 -0.364 0.000 2.240 269 K HA 0.543 4.863 4.320 0.001 0.000 0.271 269 K C 0.772 177.260 176.600 -0.187 0.000 1.018 269 K CA -1.064 54.975 56.287 -0.413 0.000 0.874 269 K CB 0.726 33.108 32.500 -0.197 0.000 1.098 269 K HN 0.162 nan 8.250 nan 0.000 0.458 270 F N 0.722 120.594 119.950 -0.131 0.000 2.365 270 F HA -0.124 4.404 4.527 0.000 0.000 0.300 270 F C 1.453 177.299 175.800 0.077 0.000 1.090 270 F CA 0.344 58.258 58.000 -0.143 0.000 1.408 270 F CB 0.112 38.944 39.000 -0.279 0.000 1.060 270 F HN 0.438 nan 8.300 nan 0.000 0.534 271 N N -0.401 118.429 118.700 0.217 0.000 2.461 271 N HA -0.015 4.725 4.740 0.001 0.000 0.188 271 N C 0.036 175.648 175.510 0.170 0.000 1.134 271 N CA 0.558 53.713 53.050 0.174 0.000 0.878 271 N CB -0.095 38.464 38.487 0.121 0.000 0.972 271 N HN -0.011 nan 8.380 nan 0.000 0.456 272 T N 3.042 117.719 114.554 0.205 0.000 2.753 272 T HA 0.300 4.650 4.350 0.001 0.000 0.297 272 T C -2.498 172.351 174.700 0.248 0.000 0.981 272 T CA -1.354 60.854 62.100 0.179 0.000 0.956 272 T CB 1.740 70.692 68.868 0.140 0.000 0.936 272 T HN -0.054 nan 8.240 nan 0.000 0.463 273 P HA 0.046 nan 4.420 nan 0.000 0.263 273 P C -2.270 175.038 177.300 0.013 0.000 1.168 273 P CA -0.828 62.343 63.100 0.118 0.000 0.759 273 P CB -0.191 31.546 31.700 0.061 0.000 0.782 274 P HA 0.122 nan 4.420 nan 0.000 0.274 274 P C -0.590 176.552 177.300 -0.264 0.000 1.231 274 P CA -0.029 62.778 63.100 -0.490 0.000 0.790 274 P CB 0.839 31.832 31.700 -1.177 0.000 0.951 275 D N 0.151 120.409 120.400 -0.237 0.000 2.344 275 D HA 0.298 4.939 4.640 0.001 0.000 0.244 275 D C 0.161 176.318 176.300 -0.239 0.000 1.134 275 D CA 0.023 53.922 54.000 -0.168 0.000 0.930 275 D CB 1.141 41.876 40.800 -0.108 0.000 1.175 275 D HN 0.203 nan 8.370 nan 0.000 0.437 276 V N -2.550 117.235 119.914 -0.214 0.000 3.040 276 V HA 0.436 4.557 4.120 0.001 0.000 0.312 276 V C -0.478 175.474 176.094 -0.237 0.000 1.115 276 V CA -0.982 61.133 62.300 -0.307 0.000 0.998 276 V CB 2.047 33.663 31.823 -0.345 0.000 1.042 276 V HN 0.507 nan 8.190 nan 0.000 0.433 277 D N 0.127 120.363 120.400 -0.272 0.000 2.837 277 D HA -0.142 4.499 4.640 0.001 0.000 0.230 277 D C 0.256 176.494 176.300 -0.103 0.000 1.152 277 D CA 1.058 54.939 54.000 -0.200 0.000 0.736 277 D CB -0.690 39.993 40.800 -0.195 0.000 1.084 277 D HN 0.801 nan 8.370 nan 0.000 0.429 278 Q N 0.105 119.864 119.800 -0.067 0.000 2.352 278 Q HA 0.110 4.450 4.340 0.001 0.000 0.260 278 Q C 1.776 177.925 176.000 0.249 0.000 0.976 278 Q CA 0.351 56.201 55.803 0.078 0.000 0.881 278 Q CB 0.901 29.681 28.738 0.070 0.000 1.235 278 Q HN 0.609 nan 8.270 nan 0.000 0.419 279 E N 0.641 120.988 120.200 0.245 0.000 2.110 279 E HA 0.073 4.423 4.350 0.001 0.000 0.193 279 E C -0.295 176.431 176.600 0.209 0.000 0.950 279 E CA 0.426 56.964 56.400 0.229 0.000 0.840 279 E CB 0.410 30.173 29.700 0.106 0.000 0.809 279 E HN 0.357 nan 8.360 nan 0.000 0.465 280 T N 1.379 116.032 114.554 0.166 0.000 2.928 280 T HA 0.387 4.738 4.350 0.001 0.000 0.296 280 T C -1.383 173.442 174.700 0.209 0.000 1.000 280 T CA -0.877 61.214 62.100 -0.015 0.000 0.989 280 T CB 0.771 69.547 68.868 -0.153 0.000 1.005 280 T HN 0.337 nan 8.240 nan 0.000 0.442 281 W N 2.264 123.577 121.300 0.022 0.000 2.481 281 W HA 0.865 5.526 4.660 0.001 0.000 0.369 281 W C -1.078 175.512 176.519 0.120 0.000 1.235 281 W CA -1.421 55.960 57.345 0.060 0.000 1.344 281 W CB 0.603 30.092 29.460 0.048 0.000 1.360 281 W HN 0.498 nan 8.180 nan 0.000 0.658 282 F N 1.875 121.940 119.950 0.192 0.000 2.529 282 F HA 0.624 5.152 4.527 0.001 0.000 0.320 282 F C -1.043 174.811 175.800 0.090 0.000 1.118 282 F CA -1.611 56.426 58.000 0.062 0.000 0.915 282 F CB 1.023 40.048 39.000 0.043 0.000 1.161 282 F HN 0.233 nan 8.300 nan 0.000 0.445 283 I N 8.228 128.456 120.570 -0.570 0.000 2.439 283 I HA 0.341 4.511 4.170 0.001 0.000 0.285 283 I C -2.381 173.356 176.117 -0.633 0.000 1.021 283 I CA -2.080 58.999 61.300 -0.368 0.000 1.091 283 I CB 2.038 39.929 38.000 -0.181 0.000 1.242 283 I HN 0.362 nan 8.210 nan 0.000 0.439 284 P HA 0.108 nan 4.420 nan 0.000 0.274 284 P C 0.169 177.409 177.300 -0.100 0.000 1.231 284 P CA -0.089 62.887 63.100 -0.207 0.000 0.790 284 P CB 0.848 32.592 31.700 0.072 0.000 0.951 285 G N 0.347 109.114 108.800 -0.055 0.000 2.305 285 G HA2 0.299 4.259 3.960 0.001 0.000 0.243 285 G HA3 0.299 4.259 3.960 0.001 0.000 0.243 285 G C 0.992 175.915 174.900 0.037 0.000 1.288 285 G CA 0.351 45.444 45.100 -0.011 0.000 0.901 285 G HN 0.897 nan 8.290 nan 0.000 0.516 286 G N -0.270 108.565 108.800 0.059 0.000 2.134 286 G HA2 0.301 4.261 3.960 0.001 0.000 0.209 286 G HA3 0.301 4.261 3.960 0.001 0.000 0.209 286 G C 0.287 175.318 174.900 0.219 0.000 0.993 286 G CA 0.647 45.848 45.100 0.167 0.000 0.669 286 G HN 2.107 nan 8.290 nan 0.000 0.519 287 A N -1.292 121.596 122.820 0.114 0.000 2.583 287 A HA 1.123 5.443 4.320 0.001 0.000 0.289 287 A C -0.184 177.434 177.584 0.058 0.000 1.151 287 A CA 0.147 52.246 52.037 0.103 0.000 0.695 287 A CB 1.122 20.160 19.000 0.065 0.000 1.290 287 A HN 2.105 nan 8.150 nan 0.000 0.419 288 A N -0.741 122.095 122.820 0.026 0.000 2.413 288 A HA 0.945 5.265 4.320 0.001 0.000 0.307 288 A C 0.052 177.647 177.584 0.019 0.000 1.087 288 A CA -0.098 51.963 52.037 0.040 0.000 0.750 288 A CB 1.610 20.611 19.000 0.002 0.000 1.296 288 A HN 2.257 nan 8.150 nan 0.000 0.423 289 G N -1.116 107.752 108.800 0.113 0.000 2.680 289 G HA2 0.832 4.793 3.960 0.001 0.000 0.290 289 G HA3 0.832 4.793 3.960 0.001 0.000 0.290 289 G C -0.951 174.084 174.900 0.225 0.000 1.355 289 G CA -0.071 45.120 45.100 0.152 0.000 0.903 289 G HN 1.853 nan 8.290 nan 0.000 0.474 290 A N -0.955 122.035 122.820 0.283 0.000 2.459 290 A HA 0.903 5.223 4.320 0.001 0.000 0.296 290 A C -0.411 177.403 177.584 0.383 0.000 1.039 290 A CA 0.040 52.291 52.037 0.357 0.000 0.698 290 A CB 1.509 20.727 19.000 0.364 0.000 1.261 290 A HN 2.131 nan 8.150 nan 0.000 0.405 291 A N 1.342 124.322 122.820 0.267 0.000 2.342 291 A HA 0.802 5.122 4.320 0.001 0.000 0.323 291 A C -1.291 176.441 177.584 0.247 0.000 1.125 291 A CA -0.407 51.657 52.037 0.046 0.000 0.785 291 A CB 0.780 19.607 19.000 -0.288 0.000 1.221 291 A HN 1.425 nan 8.150 nan 0.000 0.463 292 F N 2.445 122.467 119.950 0.120 0.000 2.444 292 F HA 0.668 5.195 4.527 0.001 0.000 0.342 292 F C -1.255 174.654 175.800 0.183 0.000 1.121 292 F CA -0.609 57.520 58.000 0.214 0.000 0.997 292 F CB 1.325 40.525 39.000 0.333 0.000 1.130 292 F HN 0.585 nan 8.300 nan 0.000 0.454 293 Y N 3.570 123.770 120.300 -0.166 0.000 2.470 293 Y HA 0.462 5.012 4.550 0.001 0.000 0.341 293 Y C -1.050 174.668 175.900 -0.304 0.000 1.021 293 Y CA -1.023 56.958 58.100 -0.197 0.000 1.025 293 Y CB 2.030 40.245 38.460 -0.408 0.000 1.266 293 Y HN 0.508 nan 8.280 nan 0.000 0.448 294 T N 7.210 121.275 114.554 -0.815 0.000 2.753 294 T HA 0.369 4.720 4.350 0.001 0.000 0.297 294 T C -0.630 173.467 174.700 -1.005 0.000 0.981 294 T CA -0.257 61.481 62.100 -0.604 0.000 0.956 294 T CB -0.427 68.306 68.868 -0.224 0.000 0.936 294 T HN 0.365 nan 8.240 nan 0.000 0.463 295 F N 2.421 122.028 119.950 -0.573 0.000 2.572 295 F HA 0.101 4.628 4.527 0.001 0.000 0.370 295 F C 1.787 177.469 175.800 -0.197 0.000 1.103 295 F CA 0.299 58.084 58.000 -0.357 0.000 1.286 295 F CB 0.699 39.588 39.000 -0.185 0.000 1.105 295 F HN 0.600 nan 8.300 nan 0.000 0.583 296 Q N 0.890 120.736 119.800 0.078 0.000 2.211 296 Q HA 0.165 4.506 4.340 0.001 0.000 0.242 296 Q C -0.359 175.667 176.000 0.043 0.000 0.825 296 Q CA 0.041 55.865 55.803 0.036 0.000 0.951 296 Q CB 1.021 29.757 28.738 -0.004 0.000 1.130 296 Q HN 0.552 nan 8.270 nan 0.000 0.496 297 Q N 1.019 120.933 119.800 0.190 0.000 2.372 297 Q HA 0.424 4.764 4.340 0.001 0.000 0.273 297 Q C -2.597 173.612 176.000 0.349 0.000 1.078 297 Q CA -1.876 53.991 55.803 0.107 0.000 0.806 297 Q CB 2.653 31.360 28.738 -0.053 0.000 1.332 297 Q HN -0.009 nan 8.270 nan 0.000 0.435 298 P HA 0.544 nan 4.420 nan 0.000 0.279 298 P C 0.017 177.553 177.300 0.394 0.000 1.276 298 P CA 0.250 63.549 63.100 0.332 0.000 0.801 298 P CB 1.209 33.071 31.700 0.270 0.000 1.127 299 G N -0.527 108.453 108.800 0.301 0.000 2.422 299 G HA2 -0.078 3.882 3.960 0.001 0.000 0.607 299 G HA3 -0.078 3.882 3.960 0.001 0.000 0.607 299 G C -1.410 173.642 174.900 0.253 0.000 1.270 299 G CA -0.480 44.751 45.100 0.219 0.000 0.992 299 G HN 0.694 nan 8.290 nan 0.000 0.499 300 I N 0.234 120.882 120.570 0.130 0.000 2.396 300 I HA 0.707 4.878 4.170 0.001 0.000 0.292 300 I C -0.650 175.556 176.117 0.147 0.000 0.999 300 I CA -0.999 60.392 61.300 0.153 0.000 1.310 300 I CB 0.592 38.588 38.000 -0.006 0.000 1.404 300 I HN 0.499 nan 8.210 nan 0.000 0.496 301 Y N 5.455 125.867 120.300 0.186 0.000 2.485 301 Y HA 0.698 5.249 4.550 0.001 0.000 0.345 301 Y C 0.166 176.247 175.900 0.303 0.000 0.998 301 Y CA -0.878 57.379 58.100 0.262 0.000 1.059 301 Y CB 1.979 40.665 38.460 0.376 0.000 1.234 301 Y HN 0.564 nan 8.280 nan 0.000 0.461 302 A N 2.098 125.190 122.820 0.454 0.000 2.330 302 A HA 0.622 4.942 4.320 0.001 0.000 0.327 302 A C -2.131 175.755 177.584 0.504 0.000 1.155 302 A CA -0.614 51.713 52.037 0.485 0.000 0.803 302 A CB 0.470 19.717 19.000 0.412 0.000 1.208 302 A HN 0.686 nan 8.150 nan 0.000 0.477 303 Y N 2.969 123.484 120.300 0.359 0.000 2.328 303 Y HA 0.542 5.092 4.550 0.001 0.000 0.333 303 Y C -0.290 175.768 175.900 0.263 0.000 0.958 303 Y CA -0.604 57.670 58.100 0.290 0.000 1.167 303 Y CB 1.533 40.194 38.460 0.334 0.000 1.151 303 Y HN 0.895 nan 8.280 nan 0.000 0.470 304 V N 2.990 122.773 119.914 -0.217 0.000 3.167 304 V HA 0.599 4.720 4.120 0.001 0.000 0.310 304 V C -1.175 174.778 176.094 -0.236 0.000 1.207 304 V CA -1.182 61.031 62.300 -0.145 0.000 1.059 304 V CB 2.001 33.658 31.823 -0.278 0.000 1.079 304 V HN 0.812 nan 8.190 nan 0.000 0.446 305 N N 0.891 119.510 118.700 -0.136 0.000 2.414 305 N HA 0.193 4.933 4.740 0.001 0.000 0.256 305 N C 0.246 175.653 175.510 -0.171 0.000 1.029 305 N CA -0.058 52.903 53.050 -0.149 0.000 0.948 305 N CB 0.543 38.956 38.487 -0.124 0.000 1.102 305 N HN 0.956 nan 8.380 nan 0.000 0.496 306 H N 3.143 122.091 119.070 -0.202 0.000 2.612 306 H HA 0.031 4.587 4.556 0.001 0.000 0.285 306 H C -0.374 174.914 175.328 -0.067 0.000 1.066 306 H CA 0.121 56.092 56.048 -0.127 0.000 1.180 306 H CB -0.137 29.551 29.762 -0.123 0.000 1.312 306 H HN 0.533 nan 8.280 nan 0.000 0.606 307 N N 1.415 120.118 118.700 0.004 0.000 2.469 307 N HA -0.004 4.736 4.740 0.001 0.000 0.239 307 N C 1.095 176.568 175.510 -0.061 0.000 1.053 307 N CA -0.237 52.823 53.050 0.018 0.000 0.937 307 N CB 0.435 38.920 38.487 -0.004 0.000 1.163 307 N HN 0.321 nan 8.380 nan 0.000 0.509 308 L N 3.538 124.735 121.223 -0.042 0.000 2.261 308 L HA -0.145 4.195 4.340 0.001 0.000 0.216 308 L C 1.931 178.821 176.870 0.034 0.000 1.114 308 L CA 0.912 55.742 54.840 -0.017 0.000 0.777 308 L CB -0.150 41.947 42.059 0.064 0.000 0.910 308 L HN 0.588 nan 8.230 nan 0.000 0.440 309 I N -0.408 120.164 120.570 0.003 0.000 2.286 309 I HA -0.224 3.947 4.170 0.001 0.000 0.245 309 I C 2.381 178.457 176.117 -0.068 0.000 1.104 309 I CA 1.207 62.504 61.300 -0.005 0.000 1.397 309 I CB -0.249 37.745 38.000 -0.009 0.000 1.072 309 I HN 0.247 nan 8.210 nan 0.000 0.417 310 E N 1.024 121.161 120.200 -0.105 0.000 2.110 310 E HA -0.189 4.161 4.350 0.001 0.000 0.193 310 E C 2.307 178.742 176.600 -0.276 0.000 0.988 310 E CA 1.250 57.551 56.400 -0.165 0.000 0.804 310 E CB -0.114 29.498 29.700 -0.147 0.000 0.745 310 E HN 0.514 nan 8.360 nan 0.000 0.458 311 A N 0.301 122.908 122.820 -0.355 0.000 1.872 311 A HA -0.064 4.256 4.320 0.001 0.000 0.214 311 A C 1.641 178.768 177.584 -0.762 0.000 1.187 311 A CA 0.963 52.607 52.037 -0.655 0.000 0.614 311 A CB -0.344 18.136 19.000 -0.867 0.000 0.826 311 A HN 0.196 nan 8.150 nan 0.000 0.442 312 F N -1.239 118.632 119.950 -0.132 0.000 2.731 312 F HA 0.211 4.739 4.527 0.001 0.000 0.298 312 F C 2.191 177.939 175.800 -0.086 0.000 1.106 312 F CA 0.207 58.148 58.000 -0.099 0.000 1.329 312 F CB 0.594 39.547 39.000 -0.079 0.000 1.100 312 F HN 0.102 nan 8.300 nan 0.000 0.592 313 E N -0.381 119.833 120.200 0.023 0.000 2.290 313 E HA 0.141 4.492 4.350 0.001 0.000 0.199 313 E C 1.766 178.320 176.600 -0.077 0.000 0.912 313 E CA 0.516 56.910 56.400 -0.010 0.000 0.924 313 E CB 0.131 29.822 29.700 -0.015 0.000 0.901 313 E HN 0.230 nan 8.360 nan 0.000 0.487 314 L N -0.599 120.549 121.223 -0.125 0.000 2.477 314 L HA 0.264 4.604 4.340 0.001 0.000 0.220 314 L C 1.453 178.219 176.870 -0.173 0.000 1.106 314 L CA 1.194 55.934 54.840 -0.166 0.000 0.851 314 L CB 0.202 42.160 42.059 -0.169 0.000 0.994 314 L HN 0.306 nan 8.230 nan 0.000 0.462 315 G N -1.337 107.330 108.800 -0.222 0.000 2.192 315 G HA2 -0.165 3.796 3.960 0.001 0.000 0.193 315 G HA3 -0.165 3.796 3.960 0.001 0.000 0.193 315 G C 0.665 175.271 174.900 -0.489 0.000 0.999 315 G CA -0.066 44.875 45.100 -0.265 0.000 0.659 315 G HN 0.470 nan 8.290 nan 0.000 0.503 316 A N 0.246 122.688 122.820 -0.630 0.000 3.077 316 A HA 0.816 5.137 4.320 0.001 0.000 0.255 316 A C 0.748 177.684 177.584 -1.080 0.000 1.728 316 A CA 1.279 52.653 52.037 -1.105 0.000 1.383 316 A CB -0.744 17.779 19.000 -0.795 0.000 1.097 316 A HN 2.048 nan 8.150 nan 0.000 0.634 317 A N 0.390 122.734 122.820 -0.792 0.000 2.427 317 A HA 0.816 5.136 4.320 0.001 0.000 0.298 317 A C -0.208 177.401 177.584 0.041 0.000 1.036 317 A CA 0.183 52.053 52.037 -0.277 0.000 0.701 317 A CB 1.098 19.842 19.000 -0.427 0.000 1.250 317 A HN 1.672 nan 8.150 nan 0.000 0.412 318 A N 1.678 124.695 122.820 0.329 0.000 2.387 318 A HA 0.901 5.222 4.320 0.001 0.000 0.303 318 A C -0.670 177.033 177.584 0.198 0.000 1.145 318 A CA -0.546 51.587 52.037 0.160 0.000 0.801 318 A CB 0.961 20.058 19.000 0.161 0.000 1.342 318 A HN 0.964 nan 8.150 nan 0.000 0.440 319 H N -1.240 117.824 119.070 -0.009 0.000 2.679 319 H HA 0.625 5.182 4.556 0.001 0.000 0.367 319 H C -1.819 173.406 175.328 -0.172 0.000 1.162 319 H CA -0.441 55.628 56.048 0.035 0.000 1.181 319 H CB 2.007 31.795 29.762 0.044 0.000 1.693 319 H HN 0.496 nan 8.280 nan 0.000 0.538 320 F N 1.258 121.332 119.950 0.206 0.000 2.529 320 F HA 0.335 4.863 4.527 0.001 0.000 0.320 320 F C -0.345 175.507 175.800 0.087 0.000 1.118 320 F CA -0.776 57.258 58.000 0.056 0.000 0.915 320 F CB 1.759 40.778 39.000 0.033 0.000 1.161 320 F HN 0.213 nan 8.300 nan 0.000 0.445 321 K N 3.609 124.114 120.400 0.175 0.000 2.293 321 K HA 0.644 4.964 4.320 0.001 0.000 0.267 321 K C -1.293 175.351 176.600 0.074 0.000 1.010 321 K CA -0.619 55.749 56.287 0.134 0.000 0.875 321 K CB 1.936 34.486 32.500 0.083 0.000 1.106 321 K HN 0.306 nan 8.250 nan 0.000 0.450 322 V N 2.652 122.619 119.914 0.089 0.000 2.459 322 V HA 0.292 4.413 4.120 0.001 0.000 0.295 322 V C 0.366 176.497 176.094 0.062 0.000 1.029 322 V CA -0.882 61.401 62.300 -0.029 0.000 0.874 322 V CB 1.532 33.276 31.823 -0.131 0.000 0.985 322 V HN 0.885 nan 8.190 nan 0.000 0.438 323 T N 1.114 115.686 114.554 0.030 0.000 2.927 323 T HA 0.915 5.265 4.350 0.001 0.000 0.281 323 T C 0.252 174.995 174.700 0.072 0.000 0.998 323 T CA 0.098 62.235 62.100 0.061 0.000 1.019 323 T CB 1.754 70.649 68.868 0.046 0.000 1.061 323 T HN 1.779 nan 8.240 nan 0.000 0.518 324 G N 0.387 109.240 108.800 0.087 0.000 2.347 324 G HA2 0.265 4.226 3.960 0.001 0.000 0.341 324 G HA3 0.265 4.226 3.960 0.001 0.000 0.341 324 G C -1.688 173.284 174.900 0.119 0.000 1.287 324 G CA -0.986 44.167 45.100 0.090 0.000 0.984 324 G HN 0.776 nan 8.290 nan 0.000 0.526 325 E N 0.029 120.293 120.200 0.107 0.000 2.249 325 E HA 0.236 4.587 4.350 0.001 0.000 0.280 325 E C -0.079 176.618 176.600 0.163 0.000 1.016 325 E CA -0.636 55.844 56.400 0.134 0.000 0.830 325 E CB 1.519 31.275 29.700 0.094 0.000 1.081 325 E HN 0.543 nan 8.360 nan 0.000 0.395 326 W N 3.993 125.325 121.300 0.054 0.000 2.181 326 W HA 0.042 4.702 4.660 0.001 0.000 0.335 326 W C -0.227 176.325 176.519 0.055 0.000 1.310 326 W CA -0.023 57.357 57.345 0.058 0.000 1.226 326 W CB 0.673 30.159 29.460 0.044 0.000 1.155 326 W HN 0.316 nan 8.180 nan 0.000 0.565 327 N N 4.615 122.860 118.700 -0.759 0.000 2.546 327 N HA 0.014 4.754 4.740 0.001 0.000 0.238 327 N C 0.415 175.663 175.510 -0.437 0.000 0.984 327 N CA 0.007 52.794 53.050 -0.438 0.000 0.935 327 N CB 0.455 38.734 38.487 -0.346 0.000 1.122 327 N HN 0.410 nan 8.380 nan 0.000 0.510 328 D N 1.406 121.788 120.400 -0.030 0.000 2.310 328 D HA -0.150 4.490 4.640 0.001 0.000 0.212 328 D C 0.733 177.077 176.300 0.074 0.000 0.965 328 D CA 0.725 54.823 54.000 0.164 0.000 0.879 328 D CB 0.508 41.445 40.800 0.228 0.000 0.921 328 D HN 0.612 nan 8.370 nan 0.000 0.510 329 D N 0.905 121.308 120.400 0.005 0.000 2.097 329 D HA -0.084 4.556 4.640 0.001 0.000 0.197 329 D C 2.336 178.632 176.300 -0.005 0.000 0.984 329 D CA 0.600 54.604 54.000 0.006 0.000 0.826 329 D CB -0.144 40.651 40.800 -0.009 0.000 0.973 329 D HN 0.147 nan 8.370 nan 0.000 0.460 330 L N -1.037 120.150 121.223 -0.059 0.000 2.046 330 L HA 0.013 4.353 4.340 0.001 0.000 0.208 330 L C 1.291 178.157 176.870 -0.006 0.000 1.077 330 L CA 0.610 55.416 54.840 -0.056 0.000 0.747 330 L CB -0.092 41.890 42.059 -0.127 0.000 0.896 330 L HN 0.193 nan 8.230 nan 0.000 0.432 331 M N -1.505 118.105 119.600 0.017 0.000 2.373 331 M HA 0.308 4.789 4.480 0.001 0.000 0.290 331 M C -1.474 175.059 176.300 0.388 0.000 1.143 331 M CA -0.153 55.259 55.300 0.187 0.000 0.949 331 M CB 2.357 35.107 32.600 0.250 0.000 1.756 331 M HN -0.251 nan 8.290 nan 0.000 0.494 332 T N 1.423 116.150 114.554 0.288 0.000 2.932 332 T HA 0.381 4.731 4.350 0.001 0.000 0.318 332 T C -1.571 173.210 174.700 0.135 0.000 1.265 332 T CA -0.386 61.872 62.100 0.264 0.000 1.036 332 T CB 1.848 70.841 68.868 0.207 0.000 1.209 332 T HN 0.675 nan 8.240 nan 0.000 0.484 333 S N 3.434 119.175 115.700 0.067 0.000 2.485 333 S HA 0.284 4.754 4.470 0.001 0.000 0.312 333 S C 1.543 176.156 174.600 0.021 0.000 1.102 333 S CA -0.635 57.578 58.200 0.021 0.000 1.066 333 S CB -0.255 62.925 63.200 -0.033 0.000 1.102 333 S HN 0.548 nan 8.310 nan 0.000 0.519 334 V N 4.902 124.834 119.914 0.031 0.000 2.287 334 V HA -0.018 4.102 4.120 0.001 0.000 0.248 334 V C 0.810 176.912 176.094 0.012 0.000 1.053 334 V CA 1.370 63.686 62.300 0.026 0.000 1.027 334 V CB -0.476 31.364 31.823 0.028 0.000 0.646 334 V HN 0.745 nan 8.190 nan 0.000 0.447 335 L N -0.084 121.143 121.223 0.007 0.000 2.441 335 L HA 0.763 5.104 4.340 0.001 0.000 0.270 335 L C -0.078 176.786 176.870 -0.009 0.000 0.973 335 L CA -0.465 54.374 54.840 -0.001 0.000 0.842 335 L CB 1.017 43.077 42.059 0.001 0.000 1.239 335 L HN 0.049 nan 8.230 nan 0.000 0.406 336 A N 5.610 128.420 122.820 -0.017 0.000 2.406 336 A HA 0.614 4.934 4.320 0.001 0.000 0.243 336 A C -2.238 175.332 177.584 -0.022 0.000 1.082 336 A CA -0.985 51.036 52.037 -0.027 0.000 0.786 336 A CB -0.713 18.265 19.000 -0.036 0.000 1.029 336 A HN 0.681 nan 8.150 nan 0.000 0.495 337 P HA 0.088 nan 4.420 nan 0.000 0.258 337 P C -0.327 176.961 177.300 -0.019 0.000 1.172 337 P CA 1.027 64.114 63.100 -0.022 0.000 0.762 337 P CB 0.280 31.965 31.700 -0.026 0.000 0.764 338 S N 1.365 117.056 115.700 -0.015 0.000 2.615 338 S HA 0.706 5.176 4.470 0.001 0.000 0.269 338 S C 0.174 174.768 174.600 -0.011 0.000 1.161 338 S CA -0.708 57.484 58.200 -0.013 0.000 0.817 338 S CB 0.844 64.036 63.200 -0.012 0.000 1.131 338 S HN 0.476 nan 8.310 nan 0.000 0.467 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925