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 1h85_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPLGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETY 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.286 176.300 -0.023 0.000 2.045 9 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 9 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 10 V N 5.612 125.517 119.914 -0.015 0.000 2.434 10 V HA 0.183 4.304 4.120 0.001 0.000 0.281 10 V C -1.884 174.205 176.094 -0.008 0.000 1.005 10 V CA -0.353 61.940 62.300 -0.011 0.000 1.089 10 V CB 0.289 32.114 31.823 0.003 0.000 0.978 10 V HN 0.187 nan 8.190 nan 0.000 0.474 11 P HA 0.296 nan 4.420 nan 0.000 0.271 11 P C -0.844 176.464 177.300 0.014 0.000 1.220 11 P CA 0.089 63.188 63.100 -0.001 0.000 0.768 11 P CB 1.171 32.873 31.700 0.004 0.000 0.848 12 V N -0.672 119.245 119.914 0.005 0.000 2.711 12 V HA 0.460 4.581 4.120 0.001 0.000 0.304 12 V C -0.183 175.910 176.094 -0.001 0.000 1.097 12 V CA -1.051 61.254 62.300 0.009 0.000 0.906 12 V CB 1.448 33.276 31.823 0.008 0.000 1.015 12 V HN 0.589 nan 8.190 nan 0.000 0.427 13 N N 2.017 120.722 118.700 0.010 0.000 2.758 13 N HA -0.169 4.571 4.740 0.001 0.000 0.248 13 N C 0.563 176.050 175.510 -0.038 0.000 1.076 13 N CA 1.046 54.099 53.050 0.003 0.000 0.696 13 N CB -0.952 37.533 38.487 -0.003 0.000 0.979 13 N HN 0.868 nan 8.380 nan 0.000 0.550 14 L N -1.686 119.505 121.223 -0.053 0.000 2.201 14 L HA -0.051 4.289 4.340 0.001 0.000 0.212 14 L C 0.274 176.861 176.870 -0.472 0.000 1.105 14 L CA 1.308 56.020 54.840 -0.213 0.000 0.775 14 L CB -0.116 41.844 42.059 -0.164 0.000 0.913 14 L HN 0.220 nan 8.230 nan 0.000 0.440 15 Y N -1.053 119.256 120.300 0.014 0.000 2.477 15 Y HA 0.560 5.110 4.550 0.001 0.000 0.347 15 Y C -0.041 175.872 175.900 0.022 0.000 0.981 15 Y CA -1.055 57.066 58.100 0.036 0.000 1.033 15 Y CB 1.453 39.960 38.460 0.078 0.000 1.245 15 Y HN -0.174 nan 8.280 nan 0.000 0.455 16 R N 2.371 122.967 120.500 0.160 0.000 2.854 16 R HA 0.373 4.713 4.340 0.001 0.000 0.271 16 R C -2.254 174.097 176.300 0.084 0.000 0.994 16 R CA -2.117 54.035 56.100 0.087 0.000 0.945 16 R CB 1.472 31.797 30.300 0.041 0.000 1.194 16 R HN 0.291 nan 8.270 nan 0.000 0.476 17 P HA -0.195 nan 4.420 nan 0.000 0.221 17 P C 0.549 177.868 177.300 0.031 0.000 1.145 17 P CA 1.235 64.355 63.100 0.034 0.000 0.795 17 P CB 0.099 31.810 31.700 0.018 0.000 0.775 18 N N -0.185 118.536 118.700 0.034 0.000 2.409 18 N HA -0.019 4.721 4.740 0.001 0.000 0.179 18 N C 0.409 175.943 175.510 0.040 0.000 1.032 18 N CA 0.856 53.923 53.050 0.028 0.000 0.898 18 N CB 0.023 38.523 38.487 0.022 0.000 0.971 18 N HN -0.017 nan 8.380 nan 0.000 0.441 19 A N 1.185 124.046 122.820 0.068 0.000 3.307 19 A HA 0.373 4.694 4.320 0.001 0.000 0.289 19 A C -2.770 174.920 177.584 0.177 0.000 1.138 19 A CA -0.963 51.132 52.037 0.097 0.000 0.860 19 A CB 0.831 19.888 19.000 0.095 0.000 1.318 19 A HN 0.115 nan 8.150 nan 0.000 0.551 20 P HA 0.364 nan 4.420 nan 0.000 0.276 20 P C -0.374 176.945 177.300 0.031 0.000 1.261 20 P CA -0.396 62.775 63.100 0.118 0.000 0.800 20 P CB 0.649 32.362 31.700 0.021 0.000 1.066 21 F N 1.677 121.393 119.950 -0.391 0.000 2.456 21 F HA 0.219 4.747 4.527 0.001 0.000 0.358 21 F C 0.225 175.827 175.800 -0.331 0.000 1.095 21 F CA -0.714 56.861 58.000 -0.709 0.000 1.216 21 F CB 0.060 38.260 39.000 -1.334 0.000 1.125 21 F HN 0.041 nan 8.300 nan 0.000 0.549 22 I N 6.862 126.740 120.570 -1.153 0.000 2.269 22 I HA 0.236 4.407 4.170 0.001 0.000 0.293 22 I C 0.831 176.291 176.117 -1.095 0.000 1.106 22 I CA -0.144 60.667 61.300 -0.814 0.000 1.248 22 I CB -0.383 37.341 38.000 -0.460 0.000 1.444 22 I HN 0.658 nan 8.210 nan 0.000 0.497 23 G N 5.642 114.067 108.800 -0.625 0.000 2.522 23 G HA2 0.470 4.431 3.960 0.001 0.000 0.304 23 G HA3 0.470 4.431 3.960 0.001 0.000 0.304 23 G C -0.555 174.326 174.900 -0.032 0.000 1.210 23 G CA -0.561 44.420 45.100 -0.198 0.000 0.960 23 G HN 0.498 nan 8.290 nan 0.000 0.497 24 K N -0.228 120.232 120.400 0.100 0.000 2.397 24 K HA 0.437 4.757 4.320 0.001 0.000 0.253 24 K C -0.598 176.071 176.600 0.115 0.000 0.932 24 K CA -0.644 55.693 56.287 0.082 0.000 0.795 24 K CB 2.258 34.780 32.500 0.037 0.000 1.159 24 K HN 0.249 nan 8.250 nan 0.000 0.424 25 V N 6.209 126.149 119.914 0.043 0.000 2.493 25 V HA -0.040 4.081 4.120 0.001 0.000 0.292 25 V C 1.507 177.531 176.094 -0.117 0.000 1.016 25 V CA 0.577 62.783 62.300 -0.156 0.000 1.097 25 V CB 0.325 32.017 31.823 -0.218 0.000 0.947 25 V HN 0.804 nan 8.190 nan 0.000 0.479 26 I N 3.147 123.633 120.570 -0.141 0.000 2.429 26 I HA 0.024 4.195 4.170 0.001 0.000 0.247 26 I C 1.012 177.068 176.117 -0.103 0.000 1.099 26 I CA 0.980 62.231 61.300 -0.081 0.000 1.422 26 I CB 0.254 38.231 38.000 -0.039 0.000 1.112 26 I HN 0.801 nan 8.210 nan 0.000 0.430 27 S N -0.423 115.182 115.700 -0.160 0.000 2.579 27 S HA 0.415 4.885 4.470 0.001 0.000 0.272 27 S C -0.781 173.703 174.600 -0.193 0.000 1.141 27 S CA -0.848 57.275 58.200 -0.129 0.000 0.843 27 S CB 2.155 65.321 63.200 -0.056 0.000 1.122 27 S HN 0.262 nan 8.310 nan 0.000 0.468 28 N N 0.563 119.177 118.700 -0.143 0.000 2.558 28 N HA 0.306 5.047 4.740 0.001 0.000 0.285 28 N C -1.845 173.611 175.510 -0.090 0.000 1.112 28 N CA -0.219 52.736 53.050 -0.158 0.000 0.857 28 N CB 0.922 39.293 38.487 -0.193 0.000 1.376 28 N HN 0.531 nan 8.380 nan 0.000 0.526 29 E N 2.936 123.109 120.200 -0.045 0.000 2.212 29 E HA 0.432 4.782 4.350 0.001 0.000 0.268 29 E C -2.529 174.056 176.600 -0.026 0.000 0.902 29 E CA -2.088 54.301 56.400 -0.017 0.000 0.779 29 E CB 1.972 31.686 29.700 0.023 0.000 1.172 29 E HN 0.458 nan 8.360 nan 0.000 0.409 30 P HA 0.163 nan 4.420 nan 0.000 0.276 30 P C 0.296 177.563 177.300 -0.055 0.000 1.243 30 P CA 0.026 63.096 63.100 -0.050 0.000 0.768 30 P CB 0.932 32.604 31.700 -0.046 0.000 0.856 31 L N 2.535 123.712 121.223 -0.076 0.000 2.515 31 L HA 0.126 4.467 4.340 0.001 0.000 0.223 31 L C 0.780 177.588 176.870 -0.103 0.000 1.079 31 L CA 0.198 54.959 54.840 -0.131 0.000 0.857 31 L CB 0.282 42.205 42.059 -0.227 0.000 1.050 31 L HN 0.106 nan 8.230 nan 0.000 0.476 32 V N 2.120 121.993 119.914 -0.068 0.000 2.408 32 V HA 0.142 4.263 4.120 0.001 0.000 0.267 32 V C 0.401 176.471 176.094 -0.040 0.000 1.047 32 V CA -0.587 61.684 62.300 -0.049 0.000 0.937 32 V CB 0.801 32.605 31.823 -0.032 0.000 0.999 32 V HN 0.086 nan 8.190 nan 0.000 0.472 33 K N 3.534 123.911 120.400 -0.038 0.000 2.149 33 K HA 0.184 4.504 4.320 0.001 0.000 0.245 33 K C 0.616 177.202 176.600 -0.023 0.000 1.024 33 K CA -0.334 55.936 56.287 -0.029 0.000 0.899 33 K CB 0.590 33.074 32.500 -0.027 0.000 1.038 33 K HN 0.917 nan 8.250 nan 0.000 0.496 34 E N -0.433 119.757 120.200 -0.017 0.000 2.480 34 E HA 0.140 4.490 4.350 0.001 0.000 0.258 34 E C 0.518 177.109 176.600 -0.014 0.000 0.984 34 E CA 0.440 56.833 56.400 -0.013 0.000 0.930 34 E CB -0.139 29.555 29.700 -0.010 0.000 0.936 34 E HN 0.724 nan 8.360 nan 0.000 0.466 35 G N 2.262 111.056 108.800 -0.011 0.000 2.176 35 G HA2 -0.212 3.748 3.960 0.001 0.000 0.232 35 G HA3 -0.212 3.748 3.960 0.001 0.000 0.232 35 G C 0.424 175.314 174.900 -0.016 0.000 0.986 35 G CA -0.283 44.810 45.100 -0.012 0.000 0.643 35 G HN 0.959 nan 8.290 nan 0.000 0.522 36 G N -0.630 108.160 108.800 -0.017 0.000 2.522 36 G HA2 0.644 4.605 3.960 0.001 0.000 0.304 36 G HA3 0.644 4.605 3.960 0.001 0.000 0.304 36 G C -0.024 174.873 174.900 -0.005 0.000 1.210 36 G CA -0.908 44.180 45.100 -0.020 0.000 0.960 36 G HN 0.600 nan 8.290 nan 0.000 0.497 37 I N 1.325 121.894 120.570 -0.002 0.000 2.315 37 I HA 0.513 4.684 4.170 0.001 0.000 0.291 37 I C 0.941 177.074 176.117 0.026 0.000 1.006 37 I CA 0.425 61.735 61.300 0.017 0.000 1.265 37 I CB 0.662 38.675 38.000 0.022 0.000 1.387 37 I HN 0.983 nan 8.210 nan 0.000 0.475 38 G N 6.401 115.224 108.800 0.039 0.000 2.698 38 G HA2 -0.160 3.800 3.960 0.001 0.000 0.225 38 G HA3 -0.160 3.800 3.960 0.001 0.000 0.225 38 G C -0.908 174.010 174.900 0.031 0.000 1.345 38 G CA -0.898 44.233 45.100 0.052 0.000 0.871 38 G HN 0.557 nan 8.290 nan 0.000 0.540 39 I N 0.205 120.794 120.570 0.032 0.000 2.439 39 I HA 0.488 4.658 4.170 0.001 0.000 0.283 39 I C -0.160 175.953 176.117 -0.008 0.000 1.023 39 I CA -0.899 60.397 61.300 -0.006 0.000 1.100 39 I CB 1.945 39.926 38.000 -0.031 0.000 1.238 39 I HN 0.420 nan 8.210 nan 0.000 0.445 40 V N 5.986 125.888 119.914 -0.020 0.000 2.444 40 V HA 0.444 4.564 4.120 0.001 0.000 0.294 40 V C -0.403 175.662 176.094 -0.047 0.000 1.022 40 V CA -0.702 61.589 62.300 -0.016 0.000 0.850 40 V CB 1.734 33.563 31.823 0.010 0.000 0.992 40 V HN 0.572 nan 8.190 nan 0.000 0.426 41 Q N 1.882 121.645 119.800 -0.061 0.000 2.309 41 Q HA 0.453 4.793 4.340 0.001 0.000 0.264 41 Q C -0.945 175.033 176.000 -0.035 0.000 1.008 41 Q CA -0.769 54.992 55.803 -0.071 0.000 0.853 41 Q CB 2.711 31.367 28.738 -0.136 0.000 1.314 41 Q HN 0.845 nan 8.270 nan 0.000 0.448 42 H N 1.679 120.701 119.070 -0.080 0.000 2.594 42 H HA 0.474 5.031 4.556 0.001 0.000 0.304 42 H C -0.875 174.385 175.328 -0.113 0.000 1.068 42 H CA -0.141 55.885 56.048 -0.036 0.000 1.308 42 H CB 0.136 29.923 29.762 0.041 0.000 1.409 42 H HN 0.421 nan 8.280 nan 0.000 0.460 43 I N 5.122 125.437 120.570 -0.424 0.000 2.418 43 I HA 0.261 4.431 4.170 0.001 0.000 0.287 43 I C -0.384 175.365 176.117 -0.613 0.000 1.008 43 I CA -0.739 60.264 61.300 -0.495 0.000 1.104 43 I CB 1.608 39.273 38.000 -0.557 0.000 1.264 43 I HN 0.445 nan 8.210 nan 0.000 0.438 44 K N 6.138 126.225 120.400 -0.523 0.000 2.206 44 K HA 0.637 4.957 4.320 0.001 0.000 0.264 44 K C -1.518 174.817 176.600 -0.443 0.000 0.967 44 K CA -0.421 55.672 56.287 -0.324 0.000 0.844 44 K CB 1.058 33.512 32.500 -0.078 0.000 1.099 44 K HN 0.321 nan 8.250 nan 0.000 0.441 45 F N 1.338 121.260 119.950 -0.046 0.000 2.492 45 F HA 0.232 4.760 4.527 0.000 0.000 0.327 45 F C 0.332 176.152 175.800 0.032 0.000 1.079 45 F CA -0.959 57.030 58.000 -0.018 0.000 0.967 45 F CB 1.301 40.283 39.000 -0.029 0.000 1.169 45 F HN 0.430 nan 8.300 nan 0.000 0.472 46 D N 2.214 122.761 120.400 0.244 0.000 2.295 46 D HA 0.251 4.892 4.640 0.001 0.000 0.248 46 D C 0.326 176.794 176.300 0.280 0.000 1.154 46 D CA 0.176 54.294 54.000 0.196 0.000 0.857 46 D CB 1.027 41.913 40.800 0.142 0.000 1.117 46 D HN 0.516 nan 8.370 nan 0.000 0.468 47 L N 2.718 124.062 121.223 0.202 0.000 2.640 47 L HA 0.083 4.423 4.340 0.001 0.000 0.230 47 L C 0.939 177.840 176.870 0.051 0.000 1.123 47 L CA -0.003 54.897 54.840 0.099 0.000 0.900 47 L CB -0.025 42.026 42.059 -0.013 0.000 1.146 47 L HN 0.401 nan 8.230 nan 0.000 0.484 48 T N -2.329 112.317 114.554 0.153 0.000 2.907 48 T HA 0.484 4.835 4.350 0.001 0.000 0.298 48 T C 1.153 175.992 174.700 0.231 0.000 1.017 48 T CA 0.360 62.539 62.100 0.132 0.000 1.118 48 T CB 1.854 70.784 68.868 0.103 0.000 0.948 48 T HN 0.373 nan 8.240 nan 0.000 0.531 49 G N 1.365 110.276 108.800 0.184 0.000 2.339 49 G HA2 0.121 4.082 3.960 0.001 0.000 0.209 49 G HA3 0.121 4.082 3.960 0.001 0.000 0.209 49 G C 0.316 175.388 174.900 0.287 0.000 1.015 49 G CA -0.051 45.199 45.100 0.250 0.000 0.635 49 G HN 1.370 nan 8.290 nan 0.000 0.499 50 G N -0.115 108.782 108.800 0.161 0.000 3.135 50 G HA2 0.575 4.535 3.960 0.001 0.000 0.278 50 G HA3 0.575 4.535 3.960 0.001 0.000 0.278 50 G C -0.087 174.781 174.900 -0.054 0.000 1.302 50 G CA 0.611 45.755 45.100 0.073 0.000 0.880 50 G HN 0.995 nan 8.290 nan 0.000 0.574 51 N N -0.177 118.545 118.700 0.036 0.000 2.365 51 N HA 0.107 4.847 4.740 0.001 0.000 0.257 51 N C -0.190 175.339 175.510 0.032 0.000 1.287 51 N CA -0.462 52.592 53.050 0.006 0.000 0.882 51 N CB 0.534 39.016 38.487 -0.008 0.000 1.250 51 N HN 0.297 nan 8.380 nan 0.000 0.507 52 L N 1.398 122.638 121.223 0.028 0.000 2.600 52 L HA 0.274 4.614 4.340 0.001 0.000 0.278 52 L C -0.236 176.680 176.870 0.076 0.000 1.139 52 L CA 0.685 55.569 54.840 0.074 0.000 0.933 52 L CB -0.525 41.487 42.059 -0.079 0.000 1.266 52 L HN 0.184 nan 8.230 nan 0.000 0.471 53 K N 5.299 125.748 120.400 0.083 0.000 2.166 53 K HA 0.645 4.965 4.320 0.001 0.000 0.245 53 K C -1.309 175.375 176.600 0.140 0.000 0.967 53 K CA -0.509 55.809 56.287 0.052 0.000 0.863 53 K CB 2.175 34.649 32.500 -0.044 0.000 1.107 53 K HN 0.491 nan 8.250 nan 0.000 0.436 54 Y N -1.118 119.145 120.300 -0.063 0.000 2.713 54 Y HA 0.580 5.130 4.550 0.001 0.000 0.335 54 Y C -1.063 174.781 175.900 -0.093 0.000 1.222 54 Y CA -1.479 56.581 58.100 -0.066 0.000 1.061 54 Y CB 0.620 39.043 38.460 -0.061 0.000 1.314 54 Y HN 0.533 nan 8.280 nan 0.000 0.453 55 I N -1.474 119.095 120.570 -0.002 0.000 3.445 55 I HA 0.777 4.948 4.170 0.001 0.000 0.303 55 I C -1.011 175.122 176.117 0.026 0.000 1.129 55 I CA -1.576 59.662 61.300 -0.103 0.000 0.989 55 I CB 2.029 39.959 38.000 -0.116 0.000 1.314 55 I HN 0.558 nan 8.210 nan 0.000 0.488 56 E N 0.908 121.083 120.200 -0.041 0.000 2.338 56 E HA 0.486 4.837 4.350 0.001 0.000 0.272 56 E C 0.609 177.237 176.600 0.048 0.000 1.029 56 E CA 0.962 57.351 56.400 -0.019 0.000 0.872 56 E CB 0.892 30.575 29.700 -0.029 0.000 1.015 56 E HN 0.978 nan 8.360 nan 0.000 0.417 57 G N 2.068 110.851 108.800 -0.027 0.000 2.175 57 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 57 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 57 G C 0.230 175.150 174.900 0.033 0.000 0.982 57 G CA -0.101 45.020 45.100 0.035 0.000 0.641 57 G HN 0.439 nan 8.290 nan 0.000 0.527 58 Q N 0.134 119.947 119.800 0.021 0.000 2.237 58 Q HA 0.697 5.037 4.340 0.001 0.000 0.219 58 Q C -0.098 175.884 176.000 -0.030 0.000 0.999 58 Q CA 0.011 55.825 55.803 0.019 0.000 0.959 58 Q CB 1.263 30.031 28.738 0.049 0.000 1.173 58 Q HN 0.297 nan 8.270 nan 0.000 0.527 59 S N 0.147 115.825 115.700 -0.036 0.000 2.638 59 S HA 0.719 5.190 4.470 0.001 0.000 0.302 59 S C -0.532 174.022 174.600 -0.077 0.000 1.096 59 S CA -0.768 57.392 58.200 -0.067 0.000 0.953 59 S CB 1.056 64.215 63.200 -0.069 0.000 1.107 59 S HN 0.537 nan 8.310 nan 0.000 0.503 60 I N -1.564 118.953 120.570 -0.087 0.000 3.002 60 I HA 0.932 5.102 4.170 0.001 0.000 0.310 60 I C 0.094 176.184 176.117 -0.043 0.000 1.087 60 I CA -1.243 60.008 61.300 -0.082 0.000 1.017 60 I CB 1.649 39.558 38.000 -0.152 0.000 1.226 60 I HN 0.667 nan 8.210 nan 0.000 0.443 61 G N 3.735 112.515 108.800 -0.033 0.000 2.389 61 G HA2 0.657 4.617 3.960 0.001 0.000 0.317 61 G HA3 0.657 4.617 3.960 0.001 0.000 0.317 61 G C -0.718 174.184 174.900 0.002 0.000 1.137 61 G CA -0.505 44.591 45.100 -0.006 0.000 0.870 61 G HN 0.421 nan 8.290 nan 0.000 0.496 62 I N 1.851 122.467 120.570 0.076 0.000 2.466 62 I HA 0.333 4.504 4.170 0.001 0.000 0.289 62 I C -0.326 175.841 176.117 0.084 0.000 1.026 62 I CA -0.808 60.531 61.300 0.066 0.000 1.078 62 I CB 1.761 39.833 38.000 0.119 0.000 1.249 62 I HN 0.316 nan 8.210 nan 0.000 0.429 63 I N 8.224 128.815 120.570 0.036 0.000 2.307 63 I HA 0.270 4.440 4.170 0.001 0.000 0.289 63 I C -2.026 174.062 176.117 -0.049 0.000 1.021 63 I CA -1.663 59.638 61.300 0.002 0.000 1.224 63 I CB 1.375 39.363 38.000 -0.020 0.000 1.376 63 I HN 0.266 nan 8.210 nan 0.000 0.470 64 P HA 0.240 nan 4.420 nan 0.000 0.275 64 P C -2.571 174.510 177.300 -0.366 0.000 1.228 64 P CA -1.404 61.455 63.100 -0.402 0.000 0.786 64 P CB 0.064 31.621 31.700 -0.238 0.000 0.927 65 P HA 0.256 nan 4.420 nan 0.000 0.272 65 P C 0.424 177.608 177.300 -0.193 0.000 1.240 65 P CA 0.771 63.702 63.100 -0.282 0.000 0.791 65 P CB 0.097 31.635 31.700 -0.269 0.000 0.978 66 G N -0.797 107.934 108.800 -0.115 0.000 2.603 66 G HA2 0.132 4.092 3.960 0.001 0.000 0.686 66 G HA3 0.132 4.092 3.960 0.001 0.000 0.686 66 G C -0.754 174.113 174.900 -0.055 0.000 1.286 66 G CA -0.366 44.689 45.100 -0.075 0.000 0.871 66 G HN 0.681 nan 8.290 nan 0.000 0.568 67 V N -1.787 118.105 119.914 -0.036 0.000 2.919 67 V HA 0.883 5.004 4.120 0.001 0.000 0.316 67 V C 0.463 176.548 176.094 -0.015 0.000 1.077 67 V CA 0.038 62.324 62.300 -0.024 0.000 0.977 67 V CB 1.737 33.549 31.823 -0.018 0.000 1.039 67 V HN 1.370 nan 8.190 nan 0.000 0.441 68 D N 1.977 122.372 120.400 -0.009 0.000 2.398 68 D HA 0.150 4.790 4.640 0.001 0.000 0.264 68 D C 1.018 177.319 176.300 0.001 0.000 1.263 68 D CA -0.137 53.863 54.000 0.000 0.000 1.037 68 D CB 0.376 41.178 40.800 0.004 0.000 1.101 68 D HN 0.781 nan 8.370 nan 0.000 0.551 69 K N -1.093 119.311 120.400 0.006 0.000 2.515 69 K HA -0.032 4.288 4.320 0.001 0.000 0.196 69 K C 0.355 176.957 176.600 0.003 0.000 1.038 69 K CA 0.650 56.940 56.287 0.005 0.000 0.967 69 K CB -0.327 32.179 32.500 0.009 0.000 0.780 69 K HN 0.173 nan 8.250 nan 0.000 0.483 70 N N 0.455 119.157 118.700 0.003 0.000 2.236 70 N HA 0.051 4.791 4.740 0.001 0.000 0.196 70 N C 0.821 176.330 175.510 -0.001 0.000 1.114 70 N CA 0.844 53.895 53.050 0.001 0.000 0.859 70 N CB 1.242 39.731 38.487 0.002 0.000 0.982 70 N HN 0.524 nan 8.380 nan 0.000 0.493 71 G N 0.986 109.784 108.800 -0.003 0.000 2.176 71 G HA2 -0.250 3.711 3.960 0.001 0.000 0.253 71 G HA3 -0.250 3.711 3.960 0.001 0.000 0.253 71 G C -0.003 174.893 174.900 -0.008 0.000 0.979 71 G CA -0.049 45.048 45.100 -0.006 0.000 0.641 71 G HN 0.186 nan 8.290 nan 0.000 0.530 72 K N 1.061 121.457 120.400 -0.007 0.000 2.218 72 K HA 0.419 4.739 4.320 0.001 0.000 0.276 72 K C -2.550 174.043 176.600 -0.012 0.000 1.022 72 K CA -1.877 54.405 56.287 -0.008 0.000 0.946 72 K CB 1.082 33.579 32.500 -0.005 0.000 1.000 72 K HN 0.048 nan 8.250 nan 0.000 0.468 73 P HA -0.037 nan 4.420 nan 0.000 0.266 73 P C -0.299 176.988 177.300 -0.022 0.000 1.195 73 P CA 0.226 63.313 63.100 -0.023 0.000 0.768 73 P CB 0.441 32.128 31.700 -0.022 0.000 0.838 74 E N 2.669 122.850 120.200 -0.031 0.000 2.392 74 E HA 0.058 4.408 4.350 0.001 0.000 0.264 74 E C 0.119 176.706 176.600 -0.022 0.000 1.024 74 E CA 0.269 56.653 56.400 -0.027 0.000 0.903 74 E CB 0.607 30.281 29.700 -0.042 0.000 0.963 74 E HN 0.367 nan 8.360 nan 0.000 0.432 75 K N 0.923 121.317 120.400 -0.011 0.000 2.148 75 K HA 0.329 4.649 4.320 0.001 0.000 0.239 75 K C 0.161 176.760 176.600 -0.002 0.000 1.018 75 K CA -0.864 55.418 56.287 -0.008 0.000 0.923 75 K CB 0.486 32.982 32.500 -0.007 0.000 1.117 75 K HN 0.312 nan 8.250 nan 0.000 0.477 76 L N -0.631 120.591 121.223 -0.002 0.000 2.456 76 L HA 0.321 4.662 4.340 0.001 0.000 0.272 76 L C -0.370 176.495 176.870 -0.009 0.000 1.189 76 L CA -0.094 54.750 54.840 0.005 0.000 0.846 76 L CB 0.357 42.415 42.059 -0.002 0.000 1.111 76 L HN 0.281 nan 8.230 nan 0.000 0.475 77 R N 3.116 123.623 120.500 0.011 0.000 2.664 77 R HA 0.703 5.043 4.340 0.001 0.000 0.286 77 R C -0.919 175.237 176.300 -0.240 0.000 0.967 77 R CA -0.605 55.431 56.100 -0.107 0.000 0.933 77 R CB 1.538 31.817 30.300 -0.036 0.000 1.146 77 R HN 0.725 nan 8.270 nan 0.000 0.468 78 L N 3.439 124.401 121.223 -0.435 0.000 2.312 78 L HA 0.459 4.799 4.340 0.001 0.000 0.281 78 L C -0.890 175.522 176.870 -0.764 0.000 1.070 78 L CA -0.454 54.138 54.840 -0.413 0.000 0.805 78 L CB 0.623 42.514 42.059 -0.281 0.000 1.174 78 L HN 0.511 nan 8.230 nan 0.000 0.434 79 Y N 0.445 120.651 120.300 -0.156 0.000 2.421 79 Y HA 0.232 4.783 4.550 0.001 0.000 0.339 79 Y C 0.285 176.088 175.900 -0.161 0.000 0.996 79 Y CA -0.769 57.229 58.100 -0.170 0.000 1.046 79 Y CB 2.147 40.533 38.460 -0.123 0.000 1.226 79 Y HN 0.445 nan 8.280 nan 0.000 0.445 80 S N 4.103 119.777 115.700 -0.044 0.000 2.525 80 S HA 0.201 4.671 4.470 0.001 0.000 0.285 80 S C 0.255 174.812 174.600 -0.070 0.000 1.283 80 S CA -0.342 57.822 58.200 -0.060 0.000 1.072 80 S CB -0.214 62.959 63.200 -0.046 0.000 0.867 80 S HN 0.429 nan 8.310 nan 0.000 0.492 81 I N 2.633 123.131 120.570 -0.120 0.000 2.741 81 I HA -0.035 4.135 4.170 0.001 0.000 0.288 81 I C 1.196 177.204 176.117 -0.182 0.000 1.192 81 I CA -0.019 61.175 61.300 -0.178 0.000 1.426 81 I CB 0.423 38.284 38.000 -0.231 0.000 1.367 81 I HN 0.795 nan 8.210 nan 0.000 0.563 82 A N 4.869 127.577 122.820 -0.187 0.000 2.303 82 A HA 0.155 4.476 4.320 0.001 0.000 0.217 82 A C 0.856 178.267 177.584 -0.287 0.000 1.205 82 A CA 0.131 52.023 52.037 -0.241 0.000 0.875 82 A CB -0.047 18.851 19.000 -0.170 0.000 0.910 82 A HN 0.718 nan 8.150 nan 0.000 0.501 83 S N -0.411 115.193 115.700 -0.160 0.000 2.664 83 S HA 0.577 5.047 4.470 0.001 0.000 0.304 83 S C 0.298 174.913 174.600 0.025 0.000 1.099 83 S CA 0.131 58.288 58.200 -0.071 0.000 1.003 83 S CB 1.006 64.249 63.200 0.071 0.000 1.092 83 S HN 0.576 nan 8.310 nan 0.000 0.525 84 T N -1.267 113.301 114.554 0.024 0.000 2.726 84 T HA 0.238 4.588 4.350 0.001 0.000 0.294 84 T C 1.517 176.177 174.700 -0.068 0.000 1.013 84 T CA -0.354 61.738 62.100 -0.012 0.000 0.996 84 T CB 0.259 69.123 68.868 -0.008 0.000 1.016 84 T HN 0.901 nan 8.240 nan 0.000 0.529 85 R N 0.182 120.444 120.500 -0.396 0.000 2.170 85 R HA -0.181 4.159 4.340 0.001 0.000 0.242 85 R C 1.550 177.455 176.300 -0.659 0.000 1.145 85 R CA 1.767 57.344 56.100 -0.871 0.000 0.984 85 R CB -0.872 28.966 30.300 -0.770 0.000 0.869 85 R HN 0.732 nan 8.270 nan 0.000 0.455 86 H N 0.431 119.396 119.070 -0.174 0.000 2.551 86 H HA 0.241 4.798 4.556 0.001 0.000 0.266 86 H C 1.153 176.492 175.328 0.017 0.000 0.964 86 H CA 0.843 56.847 56.048 -0.074 0.000 1.180 86 H CB 0.166 29.910 29.762 -0.030 0.000 1.408 86 H HN 0.547 nan 8.280 nan 0.000 0.563 87 G N 1.048 109.951 108.800 0.172 0.000 2.795 87 G HA2 -0.243 3.717 3.960 0.001 0.000 0.664 87 G HA3 -0.243 3.717 3.960 0.001 0.000 0.664 87 G C 0.155 175.167 174.900 0.186 0.000 1.381 87 G CA -0.056 45.166 45.100 0.204 0.000 0.853 87 G HN 0.222 nan 8.290 nan 0.000 0.545 88 D N 0.019 120.525 120.400 0.178 0.000 2.264 88 D HA 0.000 4.640 4.640 0.001 0.000 0.208 88 D C 1.585 177.978 176.300 0.155 0.000 0.966 88 D CA 1.505 55.619 54.000 0.190 0.000 0.864 88 D CB 0.073 40.989 40.800 0.194 0.000 0.933 88 D HN 0.515 nan 8.370 nan 0.000 0.499 89 D N 0.003 120.477 120.400 0.123 0.000 2.363 89 D HA 0.032 4.672 4.640 0.001 0.000 0.214 89 D C 0.364 176.706 176.300 0.069 0.000 1.093 89 D CA -0.032 54.019 54.000 0.086 0.000 0.837 89 D CB 1.466 42.308 40.800 0.070 0.000 0.948 89 D HN -0.136 nan 8.370 nan 0.000 0.507 90 V N 2.508 122.478 119.914 0.093 0.000 5.691 90 V HA -0.266 3.855 4.120 0.001 0.000 0.288 90 V C 0.561 176.658 176.094 0.004 0.000 0.615 90 V CA 1.504 63.837 62.300 0.056 0.000 0.619 90 V CB -1.860 29.963 31.823 0.000 0.000 0.296 90 V HN 0.366 nan 8.190 nan 0.000 0.834 91 D N -1.881 118.546 120.400 0.046 0.000 2.500 91 D HA 0.140 4.781 4.640 0.001 0.000 0.218 91 D C 0.543 176.873 176.300 0.050 0.000 1.140 91 D CA 0.373 54.391 54.000 0.030 0.000 0.830 91 D CB 0.137 40.960 40.800 0.038 0.000 1.055 91 D HN 0.525 nan 8.370 nan 0.000 0.512 92 D N 0.455 120.911 120.400 0.093 0.000 2.945 92 D HA -0.171 4.470 4.640 0.001 0.000 0.225 92 D C 0.595 176.939 176.300 0.073 0.000 1.158 92 D CA 0.646 54.700 54.000 0.090 0.000 0.805 92 D CB -0.770 40.080 40.800 0.082 0.000 1.098 92 D HN 0.451 nan 8.370 nan 0.000 0.426 93 K N -0.584 119.868 120.400 0.088 0.000 2.380 93 K HA 0.068 4.388 4.320 0.001 0.000 0.198 93 K C 1.015 177.682 176.600 0.113 0.000 1.070 93 K CA 0.631 56.969 56.287 0.084 0.000 1.040 93 K CB 1.184 33.727 32.500 0.072 0.000 0.903 93 K HN 0.352 nan 8.250 nan 0.000 0.549 94 T N -2.074 112.567 114.554 0.145 0.000 2.838 94 T HA 0.652 5.003 4.350 0.001 0.000 0.292 94 T C -0.951 173.881 174.700 0.221 0.000 1.113 94 T CA -0.807 61.392 62.100 0.166 0.000 1.008 94 T CB 1.941 70.891 68.868 0.136 0.000 1.259 94 T HN 0.039 nan 8.240 nan 0.000 0.520 95 I N 0.210 120.883 120.570 0.171 0.000 2.802 95 I HA 0.663 4.833 4.170 0.001 0.000 0.298 95 I C -1.227 174.943 176.117 0.090 0.000 1.176 95 I CA -0.488 60.847 61.300 0.059 0.000 1.025 95 I CB 2.276 40.144 38.000 -0.220 0.000 1.243 95 I HN 0.845 nan 8.210 nan 0.000 0.424 96 S N 6.065 121.755 115.700 -0.016 0.000 2.566 96 S HA 0.750 5.220 4.470 0.001 0.000 0.298 96 S C -0.930 173.579 174.600 -0.151 0.000 1.083 96 S CA -0.631 57.508 58.200 -0.101 0.000 0.978 96 S CB 1.990 65.081 63.200 -0.181 0.000 1.073 96 S HN 0.428 nan 8.310 nan 0.000 0.491 97 L N 0.740 121.842 121.223 -0.202 0.000 2.309 97 L HA 0.666 5.006 4.340 0.001 0.000 0.261 97 L C -0.961 175.785 176.870 -0.208 0.000 1.021 97 L CA -0.785 53.970 54.840 -0.141 0.000 0.823 97 L CB 2.035 44.076 42.059 -0.029 0.000 1.366 97 L HN 0.710 nan 8.230 nan 0.000 0.423 98 C N 2.504 121.766 119.300 -0.063 0.000 2.437 98 C HA 0.673 5.133 4.460 0.001 0.000 0.307 98 C C -0.564 174.452 174.990 0.043 0.000 1.093 98 C CA -0.338 58.702 59.018 0.036 0.000 1.463 98 C CB -0.087 27.753 27.740 0.166 0.000 1.926 98 C HN 0.455 nan 8.230 nan 0.000 0.420 99 V N 6.734 126.632 119.914 -0.026 0.000 2.409 99 V HA 0.524 4.644 4.120 0.001 0.000 0.291 99 V C 0.206 176.310 176.094 0.017 0.000 1.020 99 V CA -0.495 61.785 62.300 -0.034 0.000 0.848 99 V CB 1.381 33.064 31.823 -0.234 0.000 0.990 99 V HN 0.786 nan 8.190 nan 0.000 0.430 100 R N 3.427 123.987 120.500 0.100 0.000 2.297 100 R HA 0.340 4.680 4.340 0.001 0.000 0.308 100 R C 0.121 176.489 176.300 0.114 0.000 1.029 100 R CA -0.504 55.656 56.100 0.101 0.000 0.929 100 R CB 0.959 31.344 30.300 0.142 0.000 1.046 100 R HN 0.840 nan 8.270 nan 0.000 0.461 101 Q N 4.551 124.402 119.800 0.085 0.000 2.263 101 Q HA 0.036 4.376 4.340 0.001 0.000 0.270 101 Q C -0.802 175.312 176.000 0.191 0.000 1.104 101 Q CA -0.349 55.532 55.803 0.129 0.000 0.909 101 Q CB 0.674 29.473 28.738 0.103 0.000 1.214 101 Q HN 0.474 nan 8.270 nan 0.000 0.400 102 L N 5.295 126.652 121.223 0.224 0.000 2.410 102 L HA 0.167 4.508 4.340 0.001 0.000 0.273 102 L C -0.789 176.249 176.870 0.280 0.000 1.144 102 L CA 0.829 55.820 54.840 0.251 0.000 0.863 102 L CB 0.401 42.616 42.059 0.259 0.000 1.140 102 L HN 0.790 nan 8.230 nan 0.000 0.463 103 E N 4.431 124.784 120.200 0.255 0.000 2.366 103 E HA 0.632 4.982 4.350 0.001 0.000 0.278 103 E C -1.532 175.153 176.600 0.142 0.000 0.923 103 E CA -0.798 55.654 56.400 0.087 0.000 0.761 103 E CB 1.460 31.229 29.700 0.115 0.000 1.231 103 E HN 0.553 nan 8.360 nan 0.000 0.443 104 Y N -0.369 119.856 120.300 -0.125 0.000 2.989 104 Y HA 0.440 4.990 4.550 0.000 0.000 0.301 104 Y C -0.815 175.018 175.900 -0.112 0.000 1.694 104 Y CA -1.436 56.618 58.100 -0.076 0.000 1.088 104 Y CB 0.181 38.622 38.460 -0.032 0.000 2.191 104 Y HN 0.633 nan 8.280 nan 0.000 0.409 105 K N 0.471 121.015 120.400 0.240 0.000 2.136 105 K HA 0.199 4.519 4.320 0.001 0.000 0.237 105 K C 0.153 176.759 176.600 0.010 0.000 1.048 105 K CA 0.062 56.438 56.287 0.148 0.000 0.880 105 K CB 0.463 33.092 32.500 0.215 0.000 1.105 105 K HN 0.863 nan 8.250 nan 0.000 0.507 106 H N -0.051 119.023 119.070 0.007 0.000 2.372 106 H HA 0.007 4.564 4.556 0.001 0.000 0.301 106 H C -1.185 174.154 175.328 0.017 0.000 1.065 106 H CA 0.434 56.474 56.048 -0.013 0.000 1.364 106 H CB -1.012 28.744 29.762 -0.009 0.000 1.406 106 H HN 0.454 nan 8.280 nan 0.000 0.521 107 P HA 0.014 nan 4.420 nan 0.000 0.258 107 P C 0.200 177.579 177.300 0.132 0.000 1.563 107 P CA 1.052 64.221 63.100 0.115 0.000 1.241 107 P CB -0.039 31.719 31.700 0.097 0.000 1.811 108 E N 0.251 120.512 120.200 0.102 0.000 2.318 108 E HA 0.023 4.374 4.350 0.001 0.000 0.180 108 E C -0.560 176.067 176.600 0.046 0.000 0.931 108 E CA -0.042 56.427 56.400 0.115 0.000 1.396 108 E CB -0.130 29.668 29.700 0.164 0.000 2.229 108 E HN -0.029 nan 8.360 nan 0.000 0.855 109 S N -0.440 115.276 115.700 0.026 0.000 3.598 109 S HA 0.154 4.624 4.470 0.001 0.000 0.602 109 S C 0.218 174.805 174.600 -0.022 0.000 0.614 109 S CA 1.073 59.279 58.200 0.010 0.000 1.417 109 S CB -1.179 62.032 63.200 0.018 0.000 0.922 109 S HN 1.026 nan 8.310 nan 0.000 0.924 110 G N 2.043 110.818 108.800 -0.042 0.000 2.953 110 G HA2 0.449 4.410 3.960 0.001 0.000 0.109 110 G HA3 0.449 4.410 3.960 0.001 0.000 0.109 110 G C -0.143 174.694 174.900 -0.106 0.000 1.058 110 G CA 0.981 46.035 45.100 -0.077 0.000 1.189 110 G HN 0.694 nan 8.290 nan 0.000 0.428 111 E N -1.719 118.332 120.200 -0.248 0.000 1.557 111 E HA 0.273 4.624 4.350 0.001 0.000 0.122 111 E C -1.024 175.126 176.600 -0.750 0.000 2.293 111 E CA 0.040 56.117 56.400 -0.540 0.000 1.349 111 E CB -0.103 29.400 29.700 -0.328 0.000 1.124 111 E HN 0.248 nan 8.360 nan 0.000 0.845 112 T N 1.653 115.811 114.554 -0.659 0.000 2.814 112 T HA 0.408 4.758 4.350 0.001 0.000 0.297 112 T C -0.588 173.668 174.700 -0.740 0.000 0.956 112 T CA -0.220 61.507 62.100 -0.622 0.000 1.123 112 T CB 0.708 69.284 68.868 -0.487 0.000 0.902 112 T HN 0.163 nan 8.240 nan 0.000 0.528 113 V N 4.802 124.179 119.914 -0.895 0.000 2.435 113 V HA 0.389 4.509 4.120 0.001 0.000 0.290 113 V C -0.884 174.675 176.094 -0.893 0.000 1.030 113 V CA -0.929 60.835 62.300 -0.895 0.000 0.881 113 V CB 0.747 31.910 31.823 -1.099 0.000 0.983 113 V HN 0.720 nan 8.190 nan 0.000 0.445 114 Y N 2.058 122.237 120.300 -0.202 0.000 2.331 114 Y HA 0.639 5.190 4.550 0.001 0.000 0.338 114 Y C 0.965 176.875 175.900 0.017 0.000 0.992 114 Y CA -0.691 57.374 58.100 -0.058 0.000 1.121 114 Y CB 1.568 40.018 38.460 -0.017 0.000 1.184 114 Y HN 0.762 nan 8.280 nan 0.000 0.469 115 G N 1.674 110.617 108.800 0.238 0.000 2.441 115 G HA2 0.283 4.243 3.960 0.001 0.000 0.243 115 G HA3 0.283 4.243 3.960 0.001 0.000 0.243 115 G C 0.743 175.764 174.900 0.203 0.000 1.281 115 G CA -0.443 44.788 45.100 0.220 0.000 0.854 115 G HN 0.618 nan 8.290 nan 0.000 0.560 116 V N 1.828 121.840 119.914 0.163 0.000 2.216 116 V HA -0.223 3.897 4.120 0.001 0.000 0.243 116 V C 2.940 179.147 176.094 0.187 0.000 1.044 116 V CA 2.138 64.521 62.300 0.139 0.000 0.995 116 V CB -0.856 31.017 31.823 0.083 0.000 0.633 116 V HN 0.881 nan 8.190 nan 0.000 0.446 117 C N 0.702 120.124 119.300 0.202 0.000 2.425 117 C HA -0.112 4.348 4.460 0.001 0.000 0.277 117 C C 3.343 178.512 174.990 0.298 0.000 1.280 117 C CA 1.472 60.663 59.018 0.287 0.000 1.744 117 C CB -1.086 26.841 27.740 0.311 0.000 1.989 117 C HN 0.808 nan 8.230 nan 0.000 0.491 118 S N -0.902 114.952 115.700 0.257 0.000 2.395 118 S HA -0.119 4.351 4.470 0.001 0.000 0.225 118 S C 1.633 176.311 174.600 0.129 0.000 1.027 118 S CA 1.925 60.231 58.200 0.177 0.000 0.965 118 S CB -0.875 62.456 63.200 0.219 0.000 0.812 118 S HN 0.634 nan 8.310 nan 0.000 0.482 119 T N 1.273 115.947 114.554 0.201 0.000 2.737 119 T HA -0.044 4.307 4.350 0.001 0.000 0.265 119 T C 1.461 176.328 174.700 0.278 0.000 1.038 119 T CA 1.430 63.678 62.100 0.247 0.000 1.144 119 T CB -0.681 68.323 68.868 0.227 0.000 0.866 119 T HN 0.569 nan 8.240 nan 0.000 0.434 120 Y N 1.875 122.240 120.300 0.109 0.000 2.114 120 Y HA -0.140 4.410 4.550 0.000 0.000 0.282 120 Y C 1.906 177.832 175.900 0.042 0.000 1.165 120 Y CA 1.173 59.317 58.100 0.074 0.000 1.148 120 Y CB -0.657 37.834 38.460 0.052 0.000 0.972 120 Y HN 0.145 nan 8.280 nan 0.000 0.504 121 L N -0.453 120.633 121.223 -0.228 0.000 2.095 121 L HA -0.137 4.203 4.340 0.001 0.000 0.204 121 L C 2.579 179.268 176.870 -0.302 0.000 1.080 121 L CA 1.670 56.277 54.840 -0.390 0.000 0.759 121 L CB -0.829 41.062 42.059 -0.279 0.000 0.914 121 L HN 0.396 nan 8.230 nan 0.000 0.439 122 T N -4.559 109.846 114.554 -0.248 0.000 2.962 122 T HA -0.185 4.165 4.350 0.001 0.000 0.270 122 T C 1.260 175.666 174.700 -0.489 0.000 1.088 122 T CA 1.121 63.014 62.100 -0.346 0.000 1.127 122 T CB -0.429 68.218 68.868 -0.368 0.000 0.883 122 T HN 0.403 nan 8.240 nan 0.000 0.493 123 H N -0.478 118.511 119.070 -0.135 0.000 2.586 123 H HA 0.513 5.070 4.556 0.000 0.000 0.273 123 H C 0.444 175.689 175.328 -0.140 0.000 0.997 123 H CA -0.640 55.338 56.048 -0.116 0.000 1.177 123 H CB 0.224 29.935 29.762 -0.085 0.000 1.471 123 H HN 0.350 nan 8.280 nan 0.000 0.538 124 I N 1.862 122.334 120.570 -0.163 0.000 2.634 124 I HA -0.022 4.148 4.170 0.001 0.000 0.284 124 I C -0.046 175.986 176.117 -0.142 0.000 1.124 124 I CA -0.296 60.886 61.300 -0.197 0.000 1.417 124 I CB 0.578 38.355 38.000 -0.372 0.000 1.396 124 I HN 0.156 nan 8.210 nan 0.000 0.571 125 E N 8.005 128.149 120.200 -0.094 0.000 2.266 125 E HA 0.317 4.668 4.350 0.001 0.000 0.277 125 E C -2.281 174.267 176.600 -0.087 0.000 1.018 125 E CA -1.896 54.460 56.400 -0.074 0.000 0.840 125 E CB 0.755 30.432 29.700 -0.038 0.000 1.082 125 E HN 0.349 nan 8.360 nan 0.000 0.395 126 P HA -0.044 nan 4.420 nan 0.000 0.261 126 P C 0.721 177.992 177.300 -0.048 0.000 1.173 126 P CA 1.160 64.213 63.100 -0.079 0.000 0.760 126 P CB 0.380 32.041 31.700 -0.066 0.000 0.783 127 G N 1.572 110.349 108.800 -0.038 0.000 2.232 127 G HA2 -0.213 3.747 3.960 0.001 0.000 0.226 127 G HA3 -0.213 3.747 3.960 0.001 0.000 0.226 127 G C 0.356 175.250 174.900 -0.010 0.000 0.996 127 G CA -0.133 44.956 45.100 -0.018 0.000 0.626 127 G HN 0.572 nan 8.290 nan 0.000 0.509 128 S N 1.364 117.056 115.700 -0.013 0.000 2.580 128 S HA 0.480 4.950 4.470 0.001 0.000 0.274 128 S C 0.095 174.713 174.600 0.029 0.000 1.329 128 S CA -0.174 58.031 58.200 0.010 0.000 1.036 128 S CB 1.312 64.516 63.200 0.006 0.000 0.919 128 S HN 0.451 nan 8.310 nan 0.000 0.515 129 E N 1.329 121.549 120.200 0.034 0.000 2.197 129 E HA 0.458 4.809 4.350 0.001 0.000 0.281 129 E C -1.069 175.563 176.600 0.053 0.000 0.995 129 E CA -0.566 55.843 56.400 0.013 0.000 0.808 129 E CB 1.372 31.053 29.700 -0.032 0.000 1.093 129 E HN 0.237 nan 8.360 nan 0.000 0.394 130 V N 3.159 123.091 119.914 0.031 0.000 2.680 130 V HA 0.247 4.367 4.120 0.001 0.000 0.309 130 V C -0.270 175.778 176.094 -0.076 0.000 1.052 130 V CA -1.044 61.290 62.300 0.057 0.000 0.908 130 V CB 1.896 33.776 31.823 0.095 0.000 1.001 130 V HN 0.571 nan 8.190 nan 0.000 0.431 131 K N 4.595 124.966 120.400 -0.048 0.000 2.312 131 K HA 0.620 4.940 4.320 0.001 0.000 0.287 131 K C -0.973 175.569 176.600 -0.098 0.000 1.062 131 K CA 0.030 56.263 56.287 -0.091 0.000 0.934 131 K CB 0.761 33.229 32.500 -0.053 0.000 1.027 131 K HN 0.507 nan 8.250 nan 0.000 0.478 132 I N 2.386 122.882 120.570 -0.123 0.000 2.545 132 I HA 0.248 4.418 4.170 0.001 0.000 0.292 132 I C 0.162 176.259 176.117 -0.032 0.000 1.040 132 I CA -0.760 60.468 61.300 -0.120 0.000 1.068 132 I CB 2.225 40.128 38.000 -0.162 0.000 1.251 132 I HN 0.637 nan 8.210 nan 0.000 0.424 133 T N 1.377 115.927 114.554 -0.006 0.000 2.916 133 T HA 0.951 5.302 4.350 0.001 0.000 0.292 133 T C -0.021 174.711 174.700 0.053 0.000 1.064 133 T CA -0.162 61.980 62.100 0.070 0.000 1.011 133 T CB 2.304 71.206 68.868 0.056 0.000 1.152 133 T HN 1.194 nan 8.240 nan 0.000 0.510 134 G N 1.165 110.024 108.800 0.098 0.000 2.297 134 G HA2 0.186 4.146 3.960 0.001 0.000 0.209 134 G HA3 0.186 4.146 3.960 0.001 0.000 0.209 134 G C -3.165 171.785 174.900 0.084 0.000 1.267 134 G CA -0.366 44.768 45.100 0.057 0.000 1.127 134 G HN 0.839 nan 8.290 nan 0.000 0.498 135 P HA 0.613 nan 4.420 nan 0.000 0.274 135 P C -0.778 176.535 177.300 0.022 0.000 1.256 135 P CA -0.010 63.107 63.100 0.029 0.000 0.795 135 P CB 0.970 32.712 31.700 0.070 0.000 1.038 136 L N -0.318 120.910 121.223 0.008 0.000 2.388 136 L HA 0.805 5.146 4.340 0.001 0.000 0.264 136 L C 0.347 177.226 176.870 0.015 0.000 0.998 136 L CA -0.196 54.648 54.840 0.008 0.000 0.817 136 L CB 1.771 43.827 42.059 -0.006 0.000 1.338 136 L HN 0.799 nan 8.230 nan 0.000 0.414 137 G N 1.313 110.127 108.800 0.024 0.000 3.069 137 G HA2 -0.059 3.901 3.960 0.001 0.000 0.686 137 G HA3 -0.059 3.901 3.960 0.001 0.000 0.686 137 G C -0.522 174.410 174.900 0.053 0.000 1.161 137 G CA -0.738 44.385 45.100 0.039 0.000 0.804 137 G HN 0.604 nan 8.290 nan 0.000 0.608 138 K N 0.367 120.806 120.400 0.065 0.000 2.536 138 K HA 0.201 4.521 4.320 0.001 0.000 0.203 138 K C 1.221 177.892 176.600 0.118 0.000 1.063 138 K CA 0.189 56.523 56.287 0.078 0.000 1.063 138 K CB 1.046 33.580 32.500 0.057 0.000 0.843 138 K HN 0.431 nan 8.250 nan 0.000 0.521 139 E N 0.387 120.669 120.200 0.136 0.000 2.364 139 E HA 0.104 4.454 4.350 0.001 0.000 0.196 139 E C 0.789 177.581 176.600 0.320 0.000 0.990 139 E CA 0.736 57.243 56.400 0.180 0.000 0.886 139 E CB 0.527 30.303 29.700 0.127 0.000 0.866 139 E HN -0.004 nan 8.360 nan 0.000 0.493 140 M N 1.467 121.236 119.600 0.281 0.000 2.876 140 M HA 0.301 4.782 4.480 0.001 0.000 0.367 140 M C -0.787 175.680 176.300 0.278 0.000 1.242 140 M CA -0.163 55.348 55.300 0.350 0.000 0.889 140 M CB 0.312 33.085 32.600 0.288 0.000 1.353 140 M HN 0.009 nan 8.290 nan 0.000 0.511 141 L N 0.847 122.204 121.223 0.223 0.000 2.375 141 L HA 0.407 4.747 4.340 0.001 0.000 0.271 141 L C -0.040 176.810 176.870 -0.032 0.000 1.107 141 L CA -0.826 54.071 54.840 0.095 0.000 0.806 141 L CB 0.948 43.064 42.059 0.096 0.000 1.146 141 L HN 0.131 nan 8.230 nan 0.000 0.447 142 L N 5.514 126.617 121.223 -0.199 0.000 2.305 142 L HA 0.428 4.768 4.340 0.001 0.000 0.281 142 L C -1.906 174.808 176.870 -0.261 0.000 1.085 142 L CA -1.371 53.238 54.840 -0.386 0.000 0.813 142 L CB 0.534 42.287 42.059 -0.510 0.000 1.157 142 L HN 0.349 nan 8.230 nan 0.000 0.436 143 P HA 0.048 nan 4.420 nan 0.000 0.269 143 P C -0.597 176.621 177.300 -0.137 0.000 1.209 143 P CA -0.084 62.894 63.100 -0.203 0.000 0.776 143 P CB 0.695 32.174 31.700 -0.368 0.000 0.876 144 D N -0.263 120.097 120.400 -0.065 0.000 2.363 144 D HA -0.055 4.585 4.640 0.001 0.000 0.226 144 D C 0.251 176.643 176.300 0.153 0.000 1.020 144 D CA 0.840 54.828 54.000 -0.020 0.000 0.892 144 D CB 0.070 40.861 40.800 -0.015 0.000 0.900 144 D HN 0.405 nan 8.370 nan 0.000 0.531 145 D N 1.075 121.559 120.400 0.140 0.000 2.339 145 D HA 0.035 4.676 4.640 0.001 0.000 0.256 145 D C -1.663 174.783 176.300 0.244 0.000 1.214 145 D CA -1.775 52.317 54.000 0.155 0.000 0.877 145 D CB 1.924 42.786 40.800 0.103 0.000 1.111 145 D HN -0.032 nan 8.370 nan 0.000 0.478 146 P HA 0.000 nan 4.420 nan 0.000 0.233 146 P C 0.107 177.274 177.300 -0.222 0.000 1.167 146 P CA 0.721 63.785 63.100 -0.059 0.000 0.770 146 P CB 0.319 31.911 31.700 -0.181 0.000 0.837 147 E N -0.831 119.310 120.200 -0.099 0.000 2.558 147 E HA 0.335 4.685 4.350 0.001 0.000 0.205 147 E C 0.262 176.858 176.600 -0.006 0.000 1.006 147 E CA -0.430 55.881 56.400 -0.149 0.000 0.961 147 E CB 0.407 30.058 29.700 -0.083 0.000 1.044 147 E HN 0.102 nan 8.360 nan 0.000 0.465 148 A N 1.527 124.423 122.820 0.128 0.000 2.407 148 A HA 0.218 4.538 4.320 0.001 0.000 0.248 148 A C -0.074 177.714 177.584 0.340 0.000 1.082 148 A CA -0.231 51.944 52.037 0.229 0.000 0.785 148 A CB 0.112 19.230 19.000 0.197 0.000 1.020 148 A HN 0.193 nan 8.150 nan 0.000 0.489 149 N N -0.226 118.672 118.700 0.330 0.000 2.518 149 N HA 0.481 5.222 4.740 0.001 0.000 0.283 149 N C -1.254 174.480 175.510 0.373 0.000 1.119 149 N CA -0.425 52.865 53.050 0.400 0.000 0.983 149 N CB 1.590 40.306 38.487 0.383 0.000 1.139 149 N HN 0.311 nan 8.380 nan 0.000 0.465 150 V N 3.318 123.434 119.914 0.338 0.000 2.398 150 V HA 0.306 4.427 4.120 0.001 0.000 0.282 150 V C -0.252 175.987 176.094 0.242 0.000 1.014 150 V CA -0.561 61.893 62.300 0.257 0.000 0.838 150 V CB 0.591 32.446 31.823 0.054 0.000 1.018 150 V HN 0.584 nan 8.190 nan 0.000 0.432 151 I N 5.410 126.138 120.570 0.263 0.000 2.371 151 I HA 0.436 4.606 4.170 0.001 0.000 0.290 151 I C -0.035 176.197 176.117 0.191 0.000 1.028 151 I CA 0.084 61.498 61.300 0.191 0.000 1.345 151 I CB 1.191 39.274 38.000 0.139 0.000 1.407 151 I HN 0.460 nan 8.210 nan 0.000 0.501 152 M N 7.702 127.389 119.600 0.144 0.000 2.093 152 M HA 0.442 4.923 4.480 0.001 0.000 0.297 152 M C -1.130 175.225 176.300 0.092 0.000 0.938 152 M CA -0.263 55.133 55.300 0.159 0.000 0.920 152 M CB 1.734 34.441 32.600 0.178 0.000 1.517 152 M HN 0.381 nan 8.290 nan 0.000 0.427 153 L N 3.449 124.721 121.223 0.082 0.000 2.337 153 L HA 0.816 5.157 4.340 0.001 0.000 0.269 153 L C -0.304 176.636 176.870 0.116 0.000 1.018 153 L CA -0.546 54.339 54.840 0.076 0.000 0.876 153 L CB 0.923 43.007 42.059 0.041 0.000 1.236 153 L HN 0.751 nan 8.230 nan 0.000 0.436 154 A N 1.856 124.783 122.820 0.179 0.000 2.386 154 A HA 0.892 5.212 4.320 0.001 0.000 0.311 154 A C -0.167 177.653 177.584 0.393 0.000 1.068 154 A CA -0.504 51.662 52.037 0.215 0.000 0.743 154 A CB 1.718 20.771 19.000 0.088 0.000 1.258 154 A HN 0.535 nan 8.150 nan 0.000 0.429 155 T N -0.479 114.262 114.554 0.312 0.000 2.848 155 T HA 0.680 5.030 4.350 0.001 0.000 0.285 155 T C 0.808 175.702 174.700 0.323 0.000 0.995 155 T CA 0.376 62.659 62.100 0.304 0.000 0.970 155 T CB 1.111 70.068 68.868 0.150 0.000 0.976 155 T HN 2.576 nan 8.240 nan 0.000 0.441 156 G N 3.334 112.341 108.800 0.345 0.000 2.629 156 G HA2 -0.407 3.554 3.960 0.001 0.000 0.313 156 G HA3 -0.407 3.554 3.960 0.001 0.000 0.313 156 G C 1.182 176.312 174.900 0.384 0.000 1.217 156 G CA 1.605 46.883 45.100 0.298 0.000 0.994 156 G HN 1.927 nan 8.290 nan 0.000 0.549 157 T N -0.632 114.095 114.554 0.288 0.000 3.085 157 T HA 0.326 4.676 4.350 0.001 0.000 0.263 157 T C 2.337 177.200 174.700 0.270 0.000 1.127 157 T CA 1.367 63.636 62.100 0.280 0.000 1.103 157 T CB -0.151 68.891 68.868 0.289 0.000 0.921 157 T HN 1.668 nan 8.240 nan 0.000 0.510 158 G N 1.407 110.366 108.800 0.265 0.000 2.586 158 G HA2 -0.067 3.893 3.960 0.001 0.000 0.215 158 G HA3 -0.067 3.893 3.960 0.001 0.000 0.215 158 G C 1.210 176.150 174.900 0.066 0.000 1.128 158 G CA 0.363 45.574 45.100 0.187 0.000 0.774 158 G HN 0.542 nan 8.290 nan 0.000 0.543 159 I N 1.119 121.709 120.570 0.033 0.000 2.614 159 I HA 0.053 4.223 4.170 0.001 0.000 0.258 159 I C 2.750 178.744 176.117 -0.205 0.000 1.189 159 I CA 0.814 61.989 61.300 -0.208 0.000 1.462 159 I CB -0.120 37.685 38.000 -0.325 0.000 1.092 159 I HN 0.160 nan 8.210 nan 0.000 0.442 160 A N 1.953 124.712 122.820 -0.102 0.000 1.865 160 A HA -0.090 4.230 4.320 0.001 0.000 0.217 160 A C 0.131 177.501 177.584 -0.356 0.000 1.191 160 A CA 1.982 53.907 52.037 -0.186 0.000 0.623 160 A CB -2.224 16.738 19.000 -0.064 0.000 0.826 160 A HN 0.421 nan 8.150 nan 0.000 0.444 161 P HA -0.157 nan 4.420 nan 0.000 0.217 161 P C 1.393 177.994 177.300 -1.165 0.000 1.150 161 P CA 1.209 63.923 63.100 -0.642 0.000 0.832 161 P CB -0.275 31.184 31.700 -0.402 0.000 0.787 162 M N -0.351 118.815 119.600 -0.723 0.000 2.159 162 M HA -0.105 4.375 4.480 0.001 0.000 0.263 162 M C 2.391 178.383 176.300 -0.514 0.000 1.063 162 M CA 1.435 56.412 55.300 -0.539 0.000 1.110 162 M CB -1.834 30.619 32.600 -0.244 0.000 1.374 162 M HN -0.026 nan 8.290 nan 0.000 0.411 163 R N 0.438 120.566 120.500 -0.620 0.000 2.081 163 R HA -0.142 4.199 4.340 0.001 0.000 0.235 163 R C 2.288 178.154 176.300 -0.723 0.000 1.131 163 R CA 2.147 57.722 56.100 -0.875 0.000 0.960 163 R CB -0.269 29.276 30.300 -1.259 0.000 0.856 163 R HN 0.563 nan 8.270 nan 0.000 0.436 164 T N -1.468 112.707 114.554 -0.630 0.000 2.788 164 T HA -0.151 4.199 4.350 0.001 0.000 0.268 164 T C 1.695 176.258 174.700 -0.228 0.000 1.044 164 T CA 1.100 62.956 62.100 -0.407 0.000 1.139 164 T CB -0.439 68.198 68.868 -0.385 0.000 0.867 164 T HN 0.212 nan 8.240 nan 0.000 0.454 165 Y N 1.670 121.815 120.300 -0.257 0.000 2.133 165 Y HA 0.233 4.783 4.550 0.000 0.000 0.287 165 Y C 2.543 178.315 175.900 -0.213 0.000 1.134 165 Y CA -0.132 57.791 58.100 -0.294 0.000 1.133 165 Y CB -1.142 37.082 38.460 -0.393 0.000 0.987 165 Y HN 0.188 nan 8.280 nan 0.000 0.502 166 L N -2.013 119.240 121.223 0.049 0.000 2.093 166 L HA -0.233 4.107 4.340 0.001 0.000 0.208 166 L C 2.509 179.537 176.870 0.262 0.000 1.085 166 L CA 1.108 56.025 54.840 0.129 0.000 0.755 166 L CB -0.549 41.616 42.059 0.177 0.000 0.904 166 L HN 0.382 nan 8.230 nan 0.000 0.435 167 W N 0.431 121.645 121.300 -0.144 0.000 2.381 167 W HA -0.205 4.455 4.660 0.001 0.000 0.301 167 W C 2.858 179.329 176.519 -0.080 0.000 1.205 167 W CA 0.721 58.008 57.345 -0.095 0.000 1.285 167 W CB -0.116 29.279 29.460 -0.107 0.000 1.133 167 W HN 0.176 nan 8.180 nan 0.000 0.521 168 R N 0.390 120.976 120.500 0.143 0.000 2.096 168 R HA -0.184 4.156 4.340 0.001 0.000 0.235 168 R C 2.151 178.455 176.300 0.007 0.000 1.127 168 R CA 1.762 57.901 56.100 0.065 0.000 0.968 168 R CB -0.495 29.800 30.300 -0.008 0.000 0.861 168 R HN 0.111 nan 8.270 nan 0.000 0.440 169 M N -1.049 118.429 119.600 -0.204 0.000 2.175 169 M HA -0.039 4.442 4.480 0.001 0.000 0.264 169 M C 0.727 176.542 176.300 -0.809 0.000 1.063 169 M CA 1.562 56.454 55.300 -0.679 0.000 1.119 169 M CB 0.266 31.989 32.600 -1.461 0.000 1.377 169 M HN 0.142 nan 8.290 nan 0.000 0.415 170 F N -1.595 118.221 119.950 -0.223 0.000 2.876 170 F HA 0.260 4.788 4.527 0.001 0.000 0.344 170 F C 0.492 176.184 175.800 -0.180 0.000 1.029 170 F CA -0.626 57.172 58.000 -0.336 0.000 1.154 170 F CB 0.236 38.979 39.000 -0.428 0.000 1.040 170 F HN -0.342 nan 8.300 nan 0.000 0.576 171 K N 1.886 122.259 120.400 -0.045 0.000 2.401 171 K HA 0.018 4.339 4.320 0.001 0.000 0.278 171 K C 0.539 177.137 176.600 -0.004 0.000 1.018 171 K CA 0.216 56.443 56.287 -0.100 0.000 0.981 171 K CB 0.702 33.104 32.500 -0.163 0.000 0.933 171 K HN 0.033 nan 8.250 nan 0.000 0.477 172 D N 2.062 122.466 120.400 0.005 0.000 2.117 172 D HA -0.155 4.485 4.640 0.001 0.000 0.197 172 D C 1.510 177.818 176.300 0.014 0.000 0.987 172 D CA 1.595 55.613 54.000 0.030 0.000 0.829 172 D CB 0.158 40.969 40.800 0.017 0.000 0.961 172 D HN 0.637 nan 8.370 nan 0.000 0.460 173 A N 0.895 123.713 122.820 -0.002 0.000 2.014 173 A HA -0.131 4.190 4.320 0.001 0.000 0.218 173 A C 2.033 179.618 177.584 0.002 0.000 1.163 173 A CA 1.008 53.043 52.037 -0.004 0.000 0.652 173 A CB -0.143 18.854 19.000 -0.004 0.000 0.808 173 A HN 0.027 nan 8.150 nan 0.000 0.449 174 E N 0.279 120.496 120.200 0.029 0.000 2.047 174 E HA -0.138 4.213 4.350 0.001 0.000 0.191 174 E C 2.220 178.856 176.600 0.060 0.000 0.987 174 E CA 0.872 57.315 56.400 0.072 0.000 0.799 174 E CB -0.355 29.404 29.700 0.097 0.000 0.752 174 E HN 0.589 nan 8.360 nan 0.000 0.449 175 R N 0.568 121.092 120.500 0.040 0.000 2.105 175 R HA -0.083 4.257 4.340 0.001 0.000 0.239 175 R C 2.284 178.600 176.300 0.028 0.000 1.135 175 R CA 1.221 57.342 56.100 0.035 0.000 0.967 175 R CB -0.345 29.974 30.300 0.033 0.000 0.861 175 R HN 0.082 nan 8.270 nan 0.000 0.442 176 A N 0.998 123.826 122.820 0.014 0.000 2.015 176 A HA -0.007 4.314 4.320 0.001 0.000 0.219 176 A C 2.219 179.791 177.584 -0.020 0.000 1.163 176 A CA 1.508 53.544 52.037 -0.002 0.000 0.646 176 A CB -0.258 18.737 19.000 -0.009 0.000 0.806 176 A HN 0.381 nan 8.150 nan 0.000 0.448 177 A N -0.531 122.266 122.820 -0.039 0.000 2.081 177 A HA 0.112 4.432 4.320 0.001 0.000 0.214 177 A C 0.484 178.060 177.584 -0.014 0.000 1.158 177 A CA 0.267 52.243 52.037 -0.102 0.000 0.724 177 A CB 0.001 18.824 19.000 -0.295 0.000 0.826 177 A HN 0.426 nan 8.150 nan 0.000 0.463 178 N N 0.267 119.001 118.700 0.058 0.000 2.851 178 N HA 0.265 5.005 4.740 0.001 0.000 0.248 178 N C -2.577 172.984 175.510 0.084 0.000 1.221 178 N CA -1.343 51.773 53.050 0.109 0.000 0.847 178 N CB 1.086 39.676 38.487 0.173 0.000 1.150 178 N HN 0.045 nan 8.380 nan 0.000 0.507 179 P HA -0.093 nan 4.420 nan 0.000 0.218 179 P C 0.954 178.284 177.300 0.050 0.000 1.149 179 P CA 1.217 64.341 63.100 0.040 0.000 0.817 179 P CB 0.572 32.287 31.700 0.026 0.000 0.785 180 E N -2.202 118.042 120.200 0.073 0.000 2.371 180 E HA -0.059 4.292 4.350 0.001 0.000 0.194 180 E C 0.068 176.759 176.600 0.152 0.000 1.012 180 E CA 0.455 56.907 56.400 0.085 0.000 0.860 180 E CB -0.168 29.576 29.700 0.074 0.000 0.811 180 E HN 0.349 nan 8.360 nan 0.000 0.502 181 Y N 2.345 122.646 120.300 0.001 0.000 2.712 181 Y HA 0.173 4.723 4.550 0.001 0.000 0.328 181 Y C -0.576 175.324 175.900 -0.000 0.000 0.995 181 Y CA -0.738 57.362 58.100 -0.001 0.000 1.283 181 Y CB 0.419 38.869 38.460 -0.017 0.000 1.092 181 Y HN -0.264 nan 8.280 nan 0.000 0.519 182 Q N 6.448 126.115 119.800 -0.222 0.000 2.506 182 Q HA 0.140 4.481 4.340 0.001 0.000 0.242 182 Q C -1.014 174.764 176.000 -0.371 0.000 1.060 182 Q CA -0.669 54.995 55.803 -0.232 0.000 0.826 182 Q CB 1.081 29.757 28.738 -0.103 0.000 1.169 182 Q HN 0.690 nan 8.270 nan 0.000 0.521 183 F N 3.482 122.995 119.950 -0.728 0.000 2.543 183 F HA -0.018 4.509 4.527 0.001 0.000 0.375 183 F C 1.059 176.657 175.800 -0.337 0.000 1.075 183 F CA 0.613 58.189 58.000 -0.706 0.000 1.225 183 F CB 0.497 38.966 39.000 -0.884 0.000 1.099 183 F HN 0.347 nan 8.300 nan 0.000 0.561 184 K N 3.718 123.577 120.400 -0.901 0.000 2.562 184 K HA 0.379 4.699 4.320 0.001 0.000 0.201 184 K C 0.581 176.818 176.600 -0.605 0.000 1.131 184 K CA -0.126 55.837 56.287 -0.539 0.000 1.059 184 K CB 0.160 32.504 32.500 -0.260 0.000 0.913 184 K HN 0.664 nan 8.250 nan 0.000 0.563 185 G N 1.115 109.180 108.800 -1.224 0.000 2.504 185 G HA2 0.320 4.280 3.960 0.001 0.000 0.257 185 G HA3 0.320 4.280 3.960 0.001 0.000 0.257 185 G C -1.166 173.695 174.900 -0.065 0.000 1.451 185 G CA -0.527 44.230 45.100 -0.570 0.000 1.059 185 G HN 0.196 nan 8.290 nan 0.000 0.550 186 F N 0.772 120.813 119.950 0.151 0.000 2.520 186 F HA 0.623 5.150 4.527 0.000 0.000 0.322 186 F C 0.073 176.188 175.800 0.525 0.000 1.103 186 F CA -1.131 57.070 58.000 0.336 0.000 0.926 186 F CB 2.163 41.280 39.000 0.195 0.000 1.154 186 F HN 0.519 nan 8.300 nan 0.000 0.453 187 S N 4.742 120.346 115.700 -0.160 0.000 2.542 187 S HA 0.618 5.089 4.470 0.001 0.000 0.293 187 S C -1.954 172.432 174.600 -0.356 0.000 1.089 187 S CA -0.644 57.508 58.200 -0.080 0.000 0.961 187 S CB 1.988 65.326 63.200 0.231 0.000 1.062 187 S HN 0.776 nan 8.310 nan 0.000 0.483 188 W N 3.629 124.752 121.300 -0.295 0.000 2.687 188 W HA 0.543 5.203 4.660 0.001 0.000 0.328 188 W C -2.067 174.435 176.519 -0.028 0.000 1.012 188 W CA -1.747 55.435 57.345 -0.271 0.000 1.262 188 W CB 1.378 30.741 29.460 -0.162 0.000 1.331 188 W HN 0.724 nan 8.180 nan 0.000 0.433 189 L N 6.966 128.400 121.223 0.352 0.000 2.276 189 L HA 0.581 4.921 4.340 0.001 0.000 0.286 189 L C -0.986 176.010 176.870 0.210 0.000 1.061 189 L CA -0.328 54.674 54.840 0.270 0.000 0.807 189 L CB 1.350 43.630 42.059 0.368 0.000 1.177 189 L HN 0.090 nan 8.230 nan 0.000 0.429 190 V N 6.569 126.547 119.914 0.107 0.000 2.313 190 V HA 0.363 4.484 4.120 0.001 0.000 0.278 190 V C -0.591 175.683 176.094 0.299 0.000 1.017 190 V CA -0.449 61.932 62.300 0.134 0.000 0.823 190 V CB 0.753 32.560 31.823 -0.026 0.000 1.010 190 V HN 0.584 nan 8.190 nan 0.000 0.443 191 F N 3.754 123.810 119.950 0.177 0.000 2.467 191 F HA 0.844 5.371 4.527 0.001 0.000 0.336 191 F C 0.447 176.392 175.800 0.242 0.000 1.123 191 F CA -1.608 56.532 58.000 0.232 0.000 0.964 191 F CB 1.817 41.013 39.000 0.328 0.000 1.136 191 F HN 0.494 nan 8.300 nan 0.000 0.447 192 G N 5.671 114.555 108.800 0.140 0.000 2.502 192 G HA2 0.599 4.559 3.960 0.001 0.000 0.311 192 G HA3 0.599 4.559 3.960 0.001 0.000 0.311 192 G C -1.673 173.098 174.900 -0.216 0.000 1.270 192 G CA -0.607 44.477 45.100 -0.026 0.000 0.948 192 G HN 0.858 nan 8.290 nan 0.000 0.487 193 V N 0.489 120.231 119.914 -0.287 0.000 3.159 193 V HA 0.723 4.843 4.120 0.001 0.000 0.308 193 V C -2.148 173.857 176.094 -0.149 0.000 1.190 193 V CA -2.134 60.014 62.300 -0.254 0.000 1.037 193 V CB 2.299 33.864 31.823 -0.430 0.000 1.060 193 V HN 0.381 nan 8.190 nan 0.000 0.437 194 P HA 0.050 nan 4.420 nan 0.000 0.220 194 P C 0.584 177.829 177.300 -0.091 0.000 1.152 194 P CA 1.740 64.802 63.100 -0.064 0.000 0.812 194 P CB 0.146 31.838 31.700 -0.013 0.000 0.792 195 T N -6.007 108.482 114.554 -0.109 0.000 2.841 195 T HA 0.374 4.725 4.350 0.001 0.000 0.296 195 T C 0.934 175.543 174.700 -0.152 0.000 1.166 195 T CA -0.357 61.678 62.100 -0.108 0.000 1.007 195 T CB 1.070 69.895 68.868 -0.072 0.000 1.253 195 T HN -0.319 nan 8.240 nan 0.000 0.511 196 T N 1.928 116.396 114.554 -0.142 0.000 2.821 196 T HA 0.092 4.443 4.350 0.001 0.000 0.267 196 T C -0.981 173.639 174.700 -0.134 0.000 1.046 196 T CA 1.374 63.369 62.100 -0.174 0.000 1.139 196 T CB -1.130 67.660 68.868 -0.130 0.000 0.871 196 T HN 0.587 nan 8.240 nan 0.000 0.454 197 P HA -0.001 nan 4.420 nan 0.000 0.225 197 P C 0.503 177.759 177.300 -0.073 0.000 1.148 197 P CA 1.029 64.088 63.100 -0.067 0.000 0.779 197 P CB -0.265 31.407 31.700 -0.047 0.000 0.780 198 N N -0.890 117.752 118.700 -0.098 0.000 2.336 198 N HA 0.115 4.855 4.740 0.001 0.000 0.189 198 N C 0.369 175.806 175.510 -0.122 0.000 1.113 198 N CA -0.144 52.849 53.050 -0.095 0.000 0.858 198 N CB -0.257 38.172 38.487 -0.097 0.000 0.970 198 N HN 0.120 nan 8.380 nan 0.000 0.471 199 I N 2.383 122.865 120.570 -0.147 0.000 2.460 199 I HA -0.015 4.155 4.170 0.001 0.000 0.297 199 I C -0.223 175.960 176.117 0.110 0.000 1.139 199 I CA -0.008 61.248 61.300 -0.073 0.000 1.340 199 I CB -0.126 37.766 38.000 -0.181 0.000 1.444 199 I HN -0.022 nan 8.210 nan 0.000 0.557 200 L N 7.679 129.045 121.223 0.239 0.000 2.416 200 L HA 0.075 4.415 4.340 0.001 0.000 0.272 200 L C 0.197 177.097 176.870 0.051 0.000 1.161 200 L CA -0.371 54.450 54.840 -0.032 0.000 0.845 200 L CB -0.274 41.738 42.059 -0.078 0.000 1.119 200 L HN 0.562 nan 8.230 nan 0.000 0.464 201 Y N 0.658 121.066 120.300 0.181 0.000 3.825 201 Y HA -0.332 4.219 4.550 0.001 0.000 0.221 201 Y C 1.714 177.773 175.900 0.265 0.000 1.195 201 Y CA 0.999 59.221 58.100 0.204 0.000 1.699 201 Y CB -1.870 36.709 38.460 0.198 0.000 1.531 201 Y HN 0.648 nan 8.280 nan 0.000 0.640 202 K N 0.697 121.273 120.400 0.294 0.000 2.074 202 K HA -0.275 4.046 4.320 0.001 0.000 0.209 202 K C 1.539 178.302 176.600 0.272 0.000 1.048 202 K CA 2.256 58.722 56.287 0.298 0.000 0.926 202 K CB 0.021 32.614 32.500 0.156 0.000 0.713 202 K HN 0.510 nan 8.250 nan 0.000 0.444 203 E N 0.656 120.978 120.200 0.202 0.000 2.047 203 E HA -0.150 4.200 4.350 0.001 0.000 0.191 203 E C 1.870 178.560 176.600 0.150 0.000 0.987 203 E CA 1.619 58.110 56.400 0.152 0.000 0.799 203 E CB 0.053 29.817 29.700 0.108 0.000 0.752 203 E HN 0.407 nan 8.360 nan 0.000 0.449 204 E N 0.036 120.351 120.200 0.192 0.000 2.152 204 E HA -0.094 4.256 4.350 0.001 0.000 0.192 204 E C 2.086 178.737 176.600 0.085 0.000 0.983 204 E CA 0.462 56.919 56.400 0.095 0.000 0.818 204 E CB -0.034 29.755 29.700 0.149 0.000 0.758 204 E HN 0.200 nan 8.360 nan 0.000 0.467 205 L N 1.024 122.417 121.223 0.284 0.000 2.046 205 L HA -0.205 4.135 4.340 0.001 0.000 0.208 205 L C 2.231 179.285 176.870 0.307 0.000 1.077 205 L CA 1.334 56.370 54.840 0.328 0.000 0.747 205 L CB -0.250 42.094 42.059 0.474 0.000 0.896 205 L HN 0.129 nan 8.230 nan 0.000 0.432 206 E N -0.717 119.641 120.200 0.263 0.000 2.208 206 E HA -0.199 4.151 4.350 0.001 0.000 0.193 206 E C 1.972 178.647 176.600 0.124 0.000 0.988 206 E CA 0.417 56.940 56.400 0.205 0.000 0.828 206 E CB 0.077 29.896 29.700 0.199 0.000 0.763 206 E HN 0.401 nan 8.360 nan 0.000 0.478 207 E N 0.916 121.163 120.200 0.080 0.000 2.158 207 E HA -0.118 4.232 4.350 0.001 0.000 0.191 207 E C 2.033 178.630 176.600 -0.005 0.000 0.982 207 E CA 0.402 56.814 56.400 0.019 0.000 0.823 207 E CB 0.138 29.829 29.700 -0.014 0.000 0.766 207 E HN 0.268 nan 8.360 nan 0.000 0.468 208 I N 0.978 121.530 120.570 -0.030 0.000 2.179 208 I HA -0.288 3.882 4.170 0.001 0.000 0.242 208 I C 2.840 178.982 176.117 0.043 0.000 1.088 208 I CA 1.182 62.422 61.300 -0.100 0.000 1.357 208 I CB -0.319 37.439 38.000 -0.403 0.000 1.051 208 I HN 0.172 nan 8.210 nan 0.000 0.409 209 Q N 0.462 120.419 119.800 0.263 0.000 2.170 209 Q HA -0.234 4.107 4.340 0.001 0.000 0.203 209 Q C 2.186 178.231 176.000 0.075 0.000 0.976 209 Q CA 1.235 57.195 55.803 0.262 0.000 0.858 209 Q CB 0.134 28.953 28.738 0.134 0.000 0.907 209 Q HN 0.473 nan 8.270 nan 0.000 0.433 210 Q N 0.202 120.026 119.800 0.041 0.000 2.172 210 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 210 Q C 1.577 177.540 176.000 -0.061 0.000 0.964 210 Q CA 1.069 56.867 55.803 -0.008 0.000 0.855 210 Q CB 0.059 28.794 28.738 -0.005 0.000 0.918 210 Q HN 0.296 nan 8.270 nan 0.000 0.444 211 K N -0.784 119.564 120.400 -0.087 0.000 2.186 211 K HA -0.042 4.278 4.320 0.001 0.000 0.202 211 K C -0.088 176.208 176.600 -0.507 0.000 1.052 211 K CA 0.576 56.704 56.287 -0.265 0.000 0.965 211 K CB 0.446 32.823 32.500 -0.205 0.000 0.746 211 K HN 0.039 nan 8.250 nan 0.000 0.457 212 Y N 0.244 120.495 120.300 -0.083 0.000 2.470 212 Y HA 0.238 4.788 4.550 0.001 0.000 0.352 212 Y C -2.084 173.810 175.900 -0.010 0.000 0.967 212 Y CA -2.017 56.049 58.100 -0.056 0.000 1.121 212 Y CB 1.381 39.727 38.460 -0.189 0.000 1.149 212 Y HN 0.095 nan 8.280 nan 0.000 0.641 213 P HA -0.127 nan 4.420 nan 0.000 0.228 213 P C 0.346 177.697 177.300 0.085 0.000 1.151 213 P CA 1.507 64.634 63.100 0.045 0.000 0.770 213 P CB 0.627 32.325 31.700 -0.004 0.000 0.786 214 D N -0.958 119.529 120.400 0.144 0.000 2.417 214 D HA 0.059 4.699 4.640 0.001 0.000 0.207 214 D C 0.988 177.489 176.300 0.336 0.000 1.075 214 D CA 0.380 54.476 54.000 0.160 0.000 0.851 214 D CB 0.064 40.922 40.800 0.096 0.000 0.976 214 D HN 0.285 nan 8.370 nan 0.000 0.505 215 N N -0.763 118.188 118.700 0.418 0.000 2.227 215 N HA 0.080 4.821 4.740 0.001 0.000 0.196 215 N C -0.563 175.268 175.510 0.536 0.000 1.142 215 N CA -0.133 53.256 53.050 0.565 0.000 0.887 215 N CB 1.114 39.968 38.487 0.612 0.000 1.022 215 N HN -0.078 nan 8.380 nan 0.000 0.500 216 F N 1.459 121.467 119.950 0.096 0.000 2.585 216 F HA 0.472 4.999 4.527 0.001 0.000 0.319 216 F C -1.133 174.608 175.800 -0.098 0.000 1.165 216 F CA -1.216 56.702 58.000 -0.136 0.000 0.949 216 F CB 1.232 39.986 39.000 -0.409 0.000 1.218 216 F HN -0.315 nan 8.300 nan 0.000 0.453 217 R N 6.083 126.103 120.500 -0.801 0.000 2.445 217 R HA 0.716 5.056 4.340 0.001 0.000 0.308 217 R C -2.072 173.622 176.300 -1.010 0.000 0.961 217 R CA -0.928 54.687 56.100 -0.808 0.000 0.862 217 R CB 1.571 31.435 30.300 -0.728 0.000 1.144 217 R HN 0.725 nan 8.270 nan 0.000 0.447 218 L N 3.383 124.117 121.223 -0.815 0.000 2.305 218 L HA 0.510 4.850 4.340 0.001 0.000 0.284 218 L C -1.319 175.353 176.870 -0.330 0.000 1.013 218 L CA 0.199 54.710 54.840 -0.547 0.000 0.819 218 L CB 2.156 43.922 42.059 -0.489 0.000 1.227 218 L HN 0.626 nan 8.230 nan 0.000 0.417 219 T N 4.519 119.002 114.554 -0.118 0.000 2.848 219 T HA 0.543 4.893 4.350 0.001 0.000 0.285 219 T C -1.176 173.530 174.700 0.010 0.000 0.995 219 T CA -0.182 61.913 62.100 -0.009 0.000 0.970 219 T CB 0.759 69.795 68.868 0.281 0.000 0.976 219 T HN 0.260 nan 8.240 nan 0.000 0.441 220 Y N 1.060 121.463 120.300 0.171 0.000 2.387 220 Y HA 0.656 5.206 4.550 0.001 0.000 0.336 220 Y C 0.276 176.227 175.900 0.085 0.000 1.067 220 Y CA -1.583 56.593 58.100 0.125 0.000 1.114 220 Y CB 1.434 39.939 38.460 0.076 0.000 1.208 220 Y HN 0.760 nan 8.280 nan 0.000 0.458 221 A N 4.388 127.337 122.820 0.215 0.000 2.323 221 A HA 0.713 5.033 4.320 0.001 0.000 0.305 221 A C -0.997 176.576 177.584 -0.018 0.000 1.275 221 A CA -0.533 51.557 52.037 0.088 0.000 0.804 221 A CB -0.456 18.598 19.000 0.090 0.000 1.152 221 A HN 0.729 nan 8.150 nan 0.000 0.487 222 I N 2.992 123.529 120.570 -0.056 0.000 2.359 222 I HA 0.154 4.325 4.170 0.001 0.000 0.284 222 I C 1.420 177.439 176.117 -0.164 0.000 1.018 222 I CA -0.304 60.923 61.300 -0.122 0.000 1.173 222 I CB 1.817 39.748 38.000 -0.116 0.000 1.326 222 I HN 0.708 nan 8.210 nan 0.000 0.462 223 S N 5.081 120.644 115.700 -0.228 0.000 2.428 223 S HA -0.017 4.453 4.470 0.001 0.000 0.230 223 S C 1.635 176.121 174.600 -0.191 0.000 1.014 223 S CA 0.448 58.442 58.200 -0.342 0.000 0.957 223 S CB -0.037 62.857 63.200 -0.511 0.000 0.784 223 S HN 0.568 nan 8.310 nan 0.000 0.499 224 R N 1.053 121.483 120.500 -0.117 0.000 2.310 224 R HA 0.319 4.659 4.340 0.001 0.000 0.202 224 R C 0.668 176.931 176.300 -0.062 0.000 0.933 224 R CA 0.353 56.410 56.100 -0.071 0.000 1.054 224 R CB -0.289 29.983 30.300 -0.047 0.000 0.985 224 R HN 0.643 nan 8.270 nan 0.000 0.489 225 E N -0.229 119.927 120.200 -0.073 0.000 2.571 225 E HA 0.118 4.468 4.350 0.001 0.000 0.222 225 E C -0.307 176.267 176.600 -0.044 0.000 0.904 225 E CA 0.085 56.453 56.400 -0.052 0.000 1.157 225 E CB 0.941 30.610 29.700 -0.053 0.000 1.158 225 E HN 0.167 nan 8.360 nan 0.000 0.540 226 Q N 0.674 120.437 119.800 -0.062 0.000 2.359 226 Q HA 0.396 4.736 4.340 0.001 0.000 0.274 226 Q C -1.044 174.915 176.000 -0.067 0.000 1.074 226 Q CA -0.944 54.831 55.803 -0.047 0.000 0.810 226 Q CB 2.228 30.947 28.738 -0.031 0.000 1.342 226 Q HN -0.230 nan 8.270 nan 0.000 0.427 227 K N 1.919 122.295 120.400 -0.040 0.000 2.207 227 K HA 0.343 4.663 4.320 0.001 0.000 0.255 227 K C -0.309 176.278 176.600 -0.022 0.000 0.941 227 K CA -0.751 55.514 56.287 -0.037 0.000 0.825 227 K CB 1.213 33.702 32.500 -0.019 0.000 1.119 227 K HN 0.706 nan 8.250 nan 0.000 0.430 228 N N 1.111 119.801 118.700 -0.016 0.000 2.347 228 N HA 0.172 4.912 4.740 0.001 0.000 0.253 228 N C -2.089 173.425 175.510 0.006 0.000 1.274 228 N CA -1.275 51.776 53.050 0.003 0.000 0.941 228 N CB -0.211 38.289 38.487 0.022 0.000 1.200 228 N HN 0.117 nan 8.380 nan 0.000 0.514 229 P HA -0.047 nan 4.420 nan 0.000 0.225 229 P C 0.275 177.579 177.300 0.007 0.000 1.148 229 P CA 1.226 64.328 63.100 0.004 0.000 0.779 229 P CB 0.166 31.866 31.700 -0.001 0.000 0.780 230 Q N -1.791 118.016 119.800 0.012 0.000 2.360 230 Q HA 0.327 4.667 4.340 0.001 0.000 0.202 230 Q C 1.426 177.436 176.000 0.016 0.000 0.915 230 Q CA 0.722 56.534 55.803 0.014 0.000 0.943 230 Q CB -0.375 28.375 28.738 0.019 0.000 1.064 230 Q HN 0.178 nan 8.270 nan 0.000 0.511 231 G N -1.017 107.791 108.800 0.013 0.000 2.194 231 G HA2 -0.223 3.738 3.960 0.001 0.000 0.236 231 G HA3 -0.223 3.738 3.960 0.001 0.000 0.236 231 G C 0.489 175.398 174.900 0.014 0.000 0.987 231 G CA -0.350 44.756 45.100 0.011 0.000 0.635 231 G HN 0.594 nan 8.290 nan 0.000 0.520 232 G N -0.427 108.389 108.800 0.026 0.000 2.588 232 G HA2 0.559 4.520 3.960 0.001 0.000 0.281 232 G HA3 0.559 4.520 3.960 0.001 0.000 0.281 232 G C 0.249 175.152 174.900 0.006 0.000 1.236 232 G CA -0.592 44.533 45.100 0.041 0.000 0.969 232 G HN 0.505 nan 8.290 nan 0.000 0.504 233 R N -0.801 119.697 120.500 -0.003 0.000 2.590 233 R HA 0.153 4.494 4.340 0.001 0.000 0.274 233 R C 0.172 176.255 176.300 -0.361 0.000 1.061 233 R CA -0.395 55.595 56.100 -0.183 0.000 1.081 233 R CB 0.656 30.817 30.300 -0.232 0.000 0.984 233 R HN 0.426 nan 8.270 nan 0.000 0.448 234 M N 3.505 122.878 119.600 -0.378 0.000 2.184 234 M HA 0.148 4.628 4.480 0.001 0.000 0.351 234 M C -1.556 174.438 176.300 -0.510 0.000 1.395 234 M CA 0.559 55.686 55.300 -0.289 0.000 1.117 234 M CB 0.191 32.709 32.600 -0.137 0.000 1.708 234 M HN 0.366 nan 8.290 nan 0.000 0.468 235 Y N 3.410 123.730 120.300 0.034 0.000 2.630 235 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 235 Y C 1.048 176.981 175.900 0.054 0.000 1.051 235 Y CA -0.889 57.233 58.100 0.037 0.000 1.121 235 Y CB 0.747 39.225 38.460 0.029 0.000 1.299 235 Y HN 0.670 nan 8.280 nan 0.000 0.498 236 I N 1.064 121.782 120.570 0.246 0.000 2.264 236 I HA -0.322 3.848 4.170 0.001 0.000 0.248 236 I C 2.042 178.244 176.117 0.140 0.000 1.111 236 I CA 1.773 63.177 61.300 0.173 0.000 1.382 236 I CB -0.116 37.984 38.000 0.167 0.000 1.060 236 I HN 0.798 nan 8.210 nan 0.000 0.418 237 Q N -0.129 119.758 119.800 0.146 0.000 2.224 237 Q HA -0.215 4.125 4.340 0.001 0.000 0.203 237 Q C 1.282 177.336 176.000 0.091 0.000 0.970 237 Q CA 1.428 57.293 55.803 0.103 0.000 0.865 237 Q CB -0.571 28.219 28.738 0.087 0.000 0.922 237 Q HN 0.560 nan 8.270 nan 0.000 0.445 238 D N 0.913 121.382 120.400 0.115 0.000 2.144 238 D HA -0.080 4.561 4.640 0.001 0.000 0.200 238 D C 2.023 178.363 176.300 0.066 0.000 0.978 238 D CA 0.671 54.719 54.000 0.081 0.000 0.833 238 D CB 0.033 40.883 40.800 0.084 0.000 0.961 238 D HN 0.170 nan 8.370 nan 0.000 0.470 239 R N 0.769 121.331 120.500 0.104 0.000 2.092 239 R HA -0.032 4.308 4.340 0.001 0.000 0.231 239 R C 2.446 178.849 176.300 0.172 0.000 1.119 239 R CA 0.315 56.511 56.100 0.159 0.000 0.970 239 R CB -0.930 29.494 30.300 0.207 0.000 0.864 239 R HN 0.150 nan 8.270 nan 0.000 0.440 240 V N 1.190 121.159 119.914 0.092 0.000 2.515 240 V HA -0.171 3.950 4.120 0.001 0.000 0.250 240 V C 2.478 178.587 176.094 0.025 0.000 1.058 240 V CA 1.692 64.014 62.300 0.038 0.000 1.064 240 V CB -0.757 31.074 31.823 0.013 0.000 0.675 240 V HN 0.280 nan 8.190 nan 0.000 0.461 241 A N -0.431 122.398 122.820 0.015 0.000 1.930 241 A HA -0.232 4.088 4.320 0.001 0.000 0.217 241 A C 2.289 179.852 177.584 -0.036 0.000 1.175 241 A CA 1.754 53.784 52.037 -0.012 0.000 0.627 241 A CB -0.422 18.574 19.000 -0.006 0.000 0.815 241 A HN 0.593 nan 8.150 nan 0.000 0.443 242 E N -0.858 119.297 120.200 -0.075 0.000 2.106 242 E HA -0.200 4.150 4.350 0.001 0.000 0.192 242 E C 0.589 177.009 176.600 -0.300 0.000 0.984 242 E CA 1.117 57.385 56.400 -0.220 0.000 0.806 242 E CB -0.063 29.434 29.700 -0.338 0.000 0.750 242 E HN 0.852 nan 8.360 nan 0.000 0.458 243 H N -1.435 117.693 119.070 0.097 0.000 2.469 243 H HA 0.353 4.910 4.556 0.001 0.000 0.286 243 H C 1.042 176.427 175.328 0.095 0.000 1.106 243 H CA 0.207 56.350 56.048 0.160 0.000 1.055 243 H CB 1.005 30.944 29.762 0.294 0.000 1.618 243 H HN 0.179 nan 8.280 nan 0.000 0.559 244 A N 0.585 123.465 122.820 0.101 0.000 1.908 244 A HA -0.212 4.109 4.320 0.001 0.000 0.218 244 A C 1.744 179.391 177.584 0.105 0.000 1.181 244 A CA 1.975 54.038 52.037 0.044 0.000 0.627 244 A CB -0.107 18.875 19.000 -0.029 0.000 0.818 244 A HN 0.318 nan 8.150 nan 0.000 0.445 245 D N -0.454 120.025 120.400 0.131 0.000 2.117 245 D HA -0.133 4.507 4.640 0.001 0.000 0.198 245 D C 2.267 178.701 176.300 0.224 0.000 0.982 245 D CA 1.537 55.646 54.000 0.182 0.000 0.828 245 D CB -0.428 40.453 40.800 0.134 0.000 0.967 245 D HN 0.657 nan 8.370 nan 0.000 0.464 246 Q N 0.121 120.067 119.800 0.244 0.000 2.050 246 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 246 Q C 2.535 178.714 176.000 0.298 0.000 0.980 246 Q CA 0.773 56.749 55.803 0.289 0.000 0.840 246 Q CB -0.139 28.863 28.738 0.440 0.000 0.898 246 Q HN 0.269 nan 8.270 nan 0.000 0.424 247 L N -0.153 121.225 121.223 0.258 0.000 2.083 247 L HA -0.163 4.177 4.340 0.001 0.000 0.209 247 L C 2.280 179.248 176.870 0.163 0.000 1.083 247 L CA 0.988 55.920 54.840 0.154 0.000 0.752 247 L CB -0.523 41.523 42.059 -0.021 0.000 0.899 247 L HN 0.502 nan 8.230 nan 0.000 0.433 248 W N 1.091 122.371 121.300 -0.033 0.000 2.402 248 W HA -0.185 4.476 4.660 0.001 0.000 0.286 248 W C 2.031 178.542 176.519 -0.014 0.000 1.221 248 W CA 1.081 58.369 57.345 -0.096 0.000 1.257 248 W CB 0.043 29.409 29.460 -0.157 0.000 1.120 248 W HN 0.263 nan 8.180 nan 0.000 0.551 249 Q N 0.571 120.253 119.800 -0.197 0.000 2.245 249 Q HA -0.112 4.228 4.340 0.001 0.000 0.201 249 Q C 2.366 178.275 176.000 -0.152 0.000 0.955 249 Q CA 1.279 56.921 55.803 -0.269 0.000 0.870 249 Q CB -0.249 28.449 28.738 -0.067 0.000 0.945 249 Q HN 0.356 nan 8.270 nan 0.000 0.461 250 L N 0.011 121.235 121.223 0.001 0.000 2.072 250 L HA -0.107 4.233 4.340 0.001 0.000 0.205 250 L C 2.129 179.040 176.870 0.068 0.000 1.079 250 L CA 0.844 55.744 54.840 0.099 0.000 0.752 250 L CB -0.269 41.950 42.059 0.266 0.000 0.906 250 L HN 0.226 nan 8.230 nan 0.000 0.436 251 I N -0.075 120.512 120.570 0.028 0.000 2.567 251 I HA -0.253 3.917 4.170 0.001 0.000 0.257 251 I C 2.251 178.361 176.117 -0.012 0.000 1.184 251 I CA 1.195 62.556 61.300 0.102 0.000 1.451 251 I CB -0.189 37.947 38.000 0.228 0.000 1.089 251 I HN 0.221 nan 8.210 nan 0.000 0.441 252 K N 0.287 120.497 120.400 -0.316 0.000 2.365 252 K HA -0.066 4.255 4.320 0.001 0.000 0.199 252 K C 0.873 177.453 176.600 -0.033 0.000 1.045 252 K CA 0.087 56.207 56.287 -0.278 0.000 0.962 252 K CB -0.209 31.967 32.500 -0.540 0.000 0.759 252 K HN 0.213 nan 8.250 nan 0.000 0.469 253 N N 2.403 121.105 118.700 0.003 0.000 2.468 253 N HA -0.081 4.660 4.740 0.001 0.000 0.265 253 N C 0.836 176.405 175.510 0.099 0.000 1.199 253 N CA 0.305 53.390 53.050 0.058 0.000 0.928 253 N CB 1.063 39.601 38.487 0.084 0.000 1.059 253 N HN 0.204 nan 8.380 nan 0.000 0.467 254 Q N 2.616 122.467 119.800 0.085 0.000 2.368 254 Q HA -0.127 4.213 4.340 0.001 0.000 0.210 254 Q C 0.388 176.460 176.000 0.119 0.000 0.982 254 Q CA 1.359 57.213 55.803 0.085 0.000 0.884 254 Q CB 0.032 28.808 28.738 0.064 0.000 0.933 254 Q HN 0.502 nan 8.270 nan 0.000 0.460 255 K N 0.362 120.854 120.400 0.152 0.000 2.358 255 K HA 0.167 4.487 4.320 0.001 0.000 0.200 255 K C -0.324 176.471 176.600 0.325 0.000 1.030 255 K CA -0.017 56.402 56.287 0.220 0.000 1.097 255 K CB 1.010 33.611 32.500 0.168 0.000 0.862 255 K HN 0.062 nan 8.250 nan 0.000 0.534 256 T N 1.341 116.063 114.554 0.280 0.000 2.832 256 T HA 0.150 4.500 4.350 0.001 0.000 0.296 256 T C -0.635 174.275 174.700 0.349 0.000 0.968 256 T CA 0.033 62.329 62.100 0.327 0.000 1.107 256 T CB 0.464 69.487 68.868 0.259 0.000 0.916 256 T HN 0.088 nan 8.240 nan 0.000 0.517 257 H N 1.002 120.184 119.070 0.187 0.000 2.495 257 H HA 0.512 5.068 4.556 0.001 0.000 0.348 257 H C 0.001 175.345 175.328 0.026 0.000 1.113 257 H CA -0.360 55.752 56.048 0.106 0.000 1.195 257 H CB 1.357 31.162 29.762 0.071 0.000 1.521 257 H HN 0.468 nan 8.280 nan 0.000 0.509 258 T N 3.357 117.888 114.554 -0.039 0.000 2.829 258 T HA 0.413 4.763 4.350 0.001 0.000 0.280 258 T C -0.981 173.403 174.700 -0.527 0.000 0.999 258 T CA -0.646 61.345 62.100 -0.181 0.000 0.983 258 T CB 0.419 69.152 68.868 -0.226 0.000 0.968 258 T HN 0.332 nan 8.240 nan 0.000 0.446 259 Y N 1.917 122.126 120.300 -0.152 0.000 2.350 259 Y HA 0.621 5.171 4.550 0.001 0.000 0.338 259 Y C 0.035 175.859 175.900 -0.127 0.000 0.961 259 Y CA -1.210 56.821 58.100 -0.115 0.000 1.100 259 Y CB 1.172 39.633 38.460 0.002 0.000 1.179 259 Y HN 0.455 nan 8.280 nan 0.000 0.454 260 I N 3.475 124.026 120.570 -0.032 0.000 2.406 260 I HA 0.538 4.709 4.170 0.001 0.000 0.290 260 I C -0.883 175.274 176.117 0.066 0.000 0.999 260 I CA -0.662 60.639 61.300 0.000 0.000 1.124 260 I CB 1.616 39.590 38.000 -0.043 0.000 1.289 260 I HN 0.612 nan 8.210 nan 0.000 0.441 261 C N 4.714 124.061 119.300 0.077 0.000 2.985 261 C HA 0.946 5.407 4.460 0.001 0.000 0.332 261 C C -0.056 174.952 174.990 0.031 0.000 1.164 261 C CA 0.329 59.396 59.018 0.081 0.000 1.347 261 C CB 0.850 28.667 27.740 0.129 0.000 1.764 261 C HN 1.124 nan 8.230 nan 0.000 0.489 262 G N 3.558 112.280 108.800 -0.129 0.000 2.369 262 G HA2 0.279 4.240 3.960 0.001 0.000 0.293 262 G HA3 0.279 4.240 3.960 0.001 0.000 0.293 262 G C -1.634 172.806 174.900 -0.767 0.000 1.301 262 G CA -0.852 44.075 45.100 -0.289 0.000 0.913 262 G HN 0.940 nan 8.290 nan 0.000 0.540 263 L N 0.929 121.804 121.223 -0.580 0.000 2.483 263 L HA 0.285 4.625 4.340 0.001 0.000 0.276 263 L C 1.667 178.377 176.870 -0.266 0.000 1.213 263 L CA -0.312 54.245 54.840 -0.471 0.000 0.843 263 L CB 0.416 42.366 42.059 -0.181 0.000 1.107 263 L HN 0.569 nan 8.230 nan 0.000 0.487 264 R N 1.565 121.948 120.500 -0.194 0.000 2.570 264 R HA 0.219 4.559 4.340 0.001 0.000 0.277 264 R C 0.707 176.965 176.300 -0.069 0.000 1.039 264 R CA 1.080 57.121 56.100 -0.098 0.000 1.065 264 R CB 0.326 30.596 30.300 -0.050 0.000 0.964 264 R HN 0.923 nan 8.270 nan 0.000 0.428 265 G N 3.797 112.571 108.800 -0.042 0.000 2.977 265 G HA2 -0.192 3.769 3.960 0.001 0.000 0.211 265 G HA3 -0.192 3.769 3.960 0.001 0.000 0.211 265 G C 0.693 175.577 174.900 -0.027 0.000 0.994 265 G CA 0.230 45.306 45.100 -0.040 0.000 0.795 265 G HN 0.570 nan 8.290 nan 0.000 0.518 266 M N 0.468 120.065 119.600 -0.005 0.000 2.510 266 M HA 0.424 4.904 4.480 0.001 0.000 0.256 266 M C 1.436 177.776 176.300 0.067 0.000 1.132 266 M CA 1.381 56.695 55.300 0.023 0.000 1.105 266 M CB -0.716 31.909 32.600 0.041 0.000 1.375 266 M HN 0.200 nan 8.290 nan 0.000 0.477 267 E N 1.557 121.807 120.200 0.084 0.000 2.110 267 E HA -0.195 4.155 4.350 0.001 0.000 0.193 267 E C 1.923 178.608 176.600 0.141 0.000 0.988 267 E CA 1.460 57.949 56.400 0.148 0.000 0.804 267 E CB -0.113 29.681 29.700 0.156 0.000 0.745 267 E HN 0.680 nan 8.360 nan 0.000 0.458 268 E N 0.003 120.255 120.200 0.087 0.000 2.106 268 E HA -0.132 4.219 4.350 0.001 0.000 0.192 268 E C 2.059 178.698 176.600 0.065 0.000 0.984 268 E CA 1.060 57.502 56.400 0.071 0.000 0.806 268 E CB -0.037 29.686 29.700 0.038 0.000 0.750 268 E HN 0.266 nan 8.360 nan 0.000 0.458 269 G N 0.838 109.671 108.800 0.056 0.000 2.430 269 G HA2 -0.138 3.822 3.960 0.001 0.000 0.216 269 G HA3 -0.138 3.822 3.960 0.001 0.000 0.216 269 G C 1.553 176.488 174.900 0.057 0.000 1.146 269 G CA 0.219 45.347 45.100 0.047 0.000 0.793 269 G HN 0.191 nan 8.290 nan 0.000 0.537 270 I N 0.935 121.561 120.570 0.093 0.000 2.315 270 I HA -0.108 4.063 4.170 0.001 0.000 0.248 270 I C 2.106 178.274 176.117 0.086 0.000 1.117 270 I CA 1.010 62.375 61.300 0.109 0.000 1.404 270 I CB -0.063 38.056 38.000 0.198 0.000 1.071 270 I HN 0.020 nan 8.210 nan 0.000 0.419 271 D N 0.945 121.438 120.400 0.155 0.000 2.149 271 D HA -0.076 4.565 4.640 0.001 0.000 0.201 271 D C 2.261 178.602 176.300 0.068 0.000 0.972 271 D CA 1.362 55.486 54.000 0.207 0.000 0.835 271 D CB -0.081 40.890 40.800 0.285 0.000 0.966 271 D HN 0.295 nan 8.370 nan 0.000 0.476 272 A N 0.912 123.755 122.820 0.038 0.000 1.933 272 A HA -0.020 4.300 4.320 0.001 0.000 0.218 272 A C 2.270 179.814 177.584 -0.066 0.000 1.175 272 A CA 2.026 54.061 52.037 -0.003 0.000 0.628 272 A CB -0.579 18.425 19.000 0.006 0.000 0.814 272 A HN 0.226 nan 8.150 nan 0.000 0.444 273 A N -0.291 122.483 122.820 -0.078 0.000 1.873 273 A HA 0.021 4.342 4.320 0.001 0.000 0.215 273 A C 2.124 179.576 177.584 -0.221 0.000 1.186 273 A CA 1.412 53.383 52.037 -0.110 0.000 0.616 273 A CB -0.560 18.400 19.000 -0.067 0.000 0.823 273 A HN 0.450 nan 8.150 nan 0.000 0.442 274 L N -0.699 120.303 121.223 -0.368 0.000 2.217 274 L HA -0.094 4.247 4.340 0.001 0.000 0.211 274 L C 2.825 179.231 176.870 -0.773 0.000 1.107 274 L CA 1.172 55.590 54.840 -0.703 0.000 0.783 274 L CB -0.289 41.021 42.059 -1.249 0.000 0.919 274 L HN 0.486 nan 8.230 nan 0.000 0.442 275 S N -0.067 115.354 115.700 -0.465 0.000 2.368 275 S HA -0.144 4.326 4.470 0.001 0.000 0.224 275 S C 2.129 176.584 174.600 -0.242 0.000 1.029 275 S CA 1.229 59.306 58.200 -0.204 0.000 0.988 275 S CB -0.005 63.193 63.200 -0.005 0.000 0.838 275 S HN 0.442 nan 8.310 nan 0.000 0.462 276 A N 0.945 123.636 122.820 -0.214 0.000 1.969 276 A HA 0.313 4.634 4.320 0.001 0.000 0.218 276 A C 2.359 179.808 177.584 -0.226 0.000 1.169 276 A CA 1.600 53.533 52.037 -0.174 0.000 0.635 276 A CB -1.080 17.850 19.000 -0.116 0.000 0.810 276 A HN 0.683 nan 8.150 nan 0.000 0.445 277 A N -0.043 122.586 122.820 -0.317 0.000 1.872 277 A HA 0.239 4.559 4.320 0.001 0.000 0.214 277 A C 2.483 179.687 177.584 -0.633 0.000 1.187 277 A CA 1.820 53.644 52.037 -0.355 0.000 0.614 277 A CB -0.997 17.829 19.000 -0.289 0.000 0.826 277 A HN 0.997 nan 8.150 nan 0.000 0.442 278 A N -0.225 121.956 122.820 -1.065 0.000 1.969 278 A HA 0.234 4.554 4.320 0.001 0.000 0.218 278 A C 2.392 179.663 177.584 -0.521 0.000 1.169 278 A CA 1.751 52.982 52.037 -1.343 0.000 0.635 278 A CB -0.839 17.230 19.000 -1.552 0.000 0.810 278 A HN 1.035 nan 8.150 nan 0.000 0.445 279 A N -0.011 122.603 122.820 -0.345 0.000 2.019 279 A HA -0.132 4.188 4.320 0.001 0.000 0.219 279 A C 1.997 179.513 177.584 -0.113 0.000 1.164 279 A CA 1.623 53.557 52.037 -0.172 0.000 0.644 279 A CB -0.378 18.544 19.000 -0.131 0.000 0.805 279 A HN 0.553 nan 8.150 nan 0.000 0.449 280 K N -0.308 120.019 120.400 -0.123 0.000 2.283 280 K HA -0.083 4.237 4.320 0.001 0.000 0.202 280 K C 0.531 177.129 176.600 -0.003 0.000 1.048 280 K CA 1.256 57.513 56.287 -0.050 0.000 0.948 280 K CB -0.005 32.473 32.500 -0.036 0.000 0.742 280 K HN 0.587 nan 8.250 nan 0.000 0.458 281 E N -0.327 119.877 120.200 0.007 0.000 2.585 281 E HA 0.117 4.468 4.350 0.001 0.000 0.206 281 E C 0.142 176.777 176.600 0.057 0.000 1.007 281 E CA -0.135 56.308 56.400 0.073 0.000 1.028 281 E CB 1.010 30.821 29.700 0.185 0.000 1.087 281 E HN 0.360 nan 8.360 nan 0.000 0.455 282 G N 0.852 109.660 108.800 0.013 0.000 2.168 282 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 282 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 282 G C 0.200 175.114 174.900 0.025 0.000 0.997 282 G CA 0.283 45.393 45.100 0.017 0.000 0.708 282 G HN 0.226 nan 8.290 nan 0.000 0.520 283 V N 1.285 121.198 119.914 -0.001 0.000 2.459 283 V HA 0.673 4.794 4.120 0.001 0.000 0.295 283 V C 0.762 176.826 176.094 -0.050 0.000 1.029 283 V CA 0.012 62.323 62.300 0.018 0.000 0.874 283 V CB 1.850 33.709 31.823 0.062 0.000 0.985 283 V HN 0.687 nan 8.190 nan 0.000 0.438 284 T N 2.204 116.763 114.554 0.007 0.000 2.727 284 T HA 0.106 4.457 4.350 0.001 0.000 0.298 284 T C 0.967 175.684 174.700 0.029 0.000 0.942 284 T CA -0.448 61.649 62.100 -0.004 0.000 0.997 284 T CB 0.383 69.246 68.868 -0.009 0.000 0.917 284 T HN 0.862 nan 8.240 nan 0.000 0.487 285 W N 3.856 125.033 121.300 -0.205 0.000 2.321 285 W HA -0.288 4.372 4.660 0.000 0.000 0.306 285 W C 1.799 178.247 176.519 -0.118 0.000 1.217 285 W CA 1.648 58.863 57.345 -0.216 0.000 1.257 285 W CB -0.526 28.753 29.460 -0.301 0.000 1.145 285 W HN 0.857 nan 8.180 nan 0.000 0.509 286 S N 0.463 115.954 115.700 -0.348 0.000 2.400 286 S HA -0.246 4.224 4.470 0.001 0.000 0.232 286 S C 1.234 175.595 174.600 -0.397 0.000 1.025 286 S CA 1.815 59.738 58.200 -0.461 0.000 0.993 286 S CB -0.752 62.320 63.200 -0.213 0.000 0.808 286 S HN 0.233 nan 8.310 nan 0.000 0.478 287 D N 0.115 120.376 120.400 -0.233 0.000 2.162 287 D HA 0.027 4.667 4.640 0.001 0.000 0.203 287 D C 1.623 177.819 176.300 -0.173 0.000 0.967 287 D CA 0.862 54.763 54.000 -0.165 0.000 0.840 287 D CB -0.558 40.200 40.800 -0.071 0.000 0.972 287 D HN 0.520 nan 8.370 nan 0.000 0.482 288 Y N 1.613 121.760 120.300 -0.255 0.000 2.224 288 Y HA -0.228 4.322 4.550 0.001 0.000 0.289 288 Y C 2.509 178.156 175.900 -0.422 0.000 1.146 288 Y CA 1.826 59.815 58.100 -0.185 0.000 1.182 288 Y CB 0.083 38.591 38.460 0.080 0.000 0.983 288 Y HN -0.058 nan 8.280 nan 0.000 0.524 289 Q N 0.277 119.639 119.800 -0.731 0.000 2.119 289 Q HA -0.193 4.148 4.340 0.001 0.000 0.201 289 Q C 1.994 177.622 176.000 -0.620 0.000 0.972 289 Q CA 1.576 56.730 55.803 -1.082 0.000 0.847 289 Q CB -0.076 27.583 28.738 -1.798 0.000 0.903 289 Q HN 0.413 nan 8.270 nan 0.000 0.433 290 K N 0.270 120.395 120.400 -0.460 0.000 2.097 290 K HA -0.149 4.172 4.320 0.001 0.000 0.206 290 K C 1.584 178.043 176.600 -0.235 0.000 1.049 290 K CA 1.414 57.529 56.287 -0.287 0.000 0.933 290 K CB 0.038 32.406 32.500 -0.220 0.000 0.717 290 K HN 0.306 nan 8.250 nan 0.000 0.442 291 D N 0.951 121.189 120.400 -0.270 0.000 2.183 291 D HA -0.080 4.560 4.640 0.001 0.000 0.203 291 D C 1.909 178.066 176.300 -0.238 0.000 0.969 291 D CA 0.789 54.640 54.000 -0.248 0.000 0.842 291 D CB -0.043 40.571 40.800 -0.310 0.000 0.957 291 D HN 0.130 nan 8.370 nan 0.000 0.484 292 L N 0.557 121.624 121.223 -0.260 0.000 2.093 292 L HA -0.122 4.219 4.340 0.001 0.000 0.208 292 L C 2.313 179.130 176.870 -0.088 0.000 1.085 292 L CA 1.006 55.761 54.840 -0.142 0.000 0.755 292 L CB -0.159 41.884 42.059 -0.026 0.000 0.904 292 L HN -0.035 nan 8.230 nan 0.000 0.435 293 K N 0.352 120.700 120.400 -0.087 0.000 2.002 293 K HA -0.215 4.105 4.320 0.001 0.000 0.209 293 K C 2.164 178.709 176.600 -0.091 0.000 1.048 293 K CA 1.451 57.706 56.287 -0.053 0.000 0.930 293 K CB -0.127 32.348 32.500 -0.042 0.000 0.714 293 K HN 0.089 nan 8.250 nan 0.000 0.438 294 K N 0.547 120.888 120.400 -0.098 0.000 2.152 294 K HA -0.109 4.211 4.320 0.001 0.000 0.206 294 K C 1.946 178.497 176.600 -0.082 0.000 1.048 294 K CA 1.286 57.523 56.287 -0.084 0.000 0.933 294 K CB -0.080 32.368 32.500 -0.087 0.000 0.721 294 K HN 0.185 nan 8.250 nan 0.000 0.447 295 A N -0.216 122.543 122.820 -0.103 0.000 2.119 295 A HA 0.104 4.424 4.320 0.001 0.000 0.217 295 A C 1.412 178.937 177.584 -0.099 0.000 1.153 295 A CA 1.100 53.080 52.037 -0.094 0.000 0.692 295 A CB -0.458 18.475 19.000 -0.112 0.000 0.799 295 A HN 0.423 nan 8.150 nan 0.000 0.458 296 G N -1.138 107.576 108.800 -0.143 0.000 2.137 296 G HA2 -0.244 3.717 3.960 0.001 0.000 0.237 296 G HA3 -0.244 3.717 3.960 0.001 0.000 0.237 296 G C 0.647 175.311 174.900 -0.394 0.000 1.002 296 G CA 0.447 45.432 45.100 -0.191 0.000 0.702 296 G HN 0.553 nan 8.290 nan 0.000 0.515 297 R N -1.364 118.870 120.500 -0.443 0.000 2.476 297 R HA 0.171 4.511 4.340 0.001 0.000 0.276 297 R C 0.170 176.290 176.300 -0.299 0.000 0.941 297 R CA -0.367 55.398 56.100 -0.558 0.000 1.088 297 R CB 0.716 30.738 30.300 -0.463 0.000 1.216 297 R HN 0.421 nan 8.270 nan 0.000 0.533 298 W N 2.254 123.249 121.300 -0.508 0.000 2.336 298 W HA 0.295 4.955 4.660 0.000 0.000 0.315 298 W C -1.404 174.873 176.519 -0.403 0.000 1.016 298 W CA -0.518 56.653 57.345 -0.290 0.000 1.318 298 W CB 0.747 30.122 29.460 -0.143 0.000 1.247 298 W HN 0.093 nan 8.180 nan 0.000 0.414 299 H N 3.019 121.742 119.070 -0.579 0.000 2.481 299 H HA 0.525 5.081 4.556 0.001 0.000 0.333 299 H C -0.480 174.662 175.328 -0.309 0.000 1.066 299 H CA -0.572 55.268 56.048 -0.347 0.000 1.209 299 H CB 1.989 31.539 29.762 -0.354 0.000 1.445 299 H HN -0.003 nan 8.280 nan 0.000 0.488 300 V N 2.560 122.470 119.914 -0.006 0.000 2.638 300 V HA 0.316 4.437 4.120 0.001 0.000 0.306 300 V C -0.301 175.853 176.094 0.100 0.000 1.052 300 V CA -0.798 61.520 62.300 0.029 0.000 0.885 300 V CB 2.059 33.923 31.823 0.068 0.000 0.999 300 V HN 0.878 nan 8.190 nan 0.000 0.424 301 E N 3.102 123.372 120.200 0.117 0.000 2.761 301 E HA 0.394 4.745 4.350 0.001 0.000 0.266 301 E C -0.644 176.056 176.600 0.166 0.000 1.097 301 E CA -0.295 56.200 56.400 0.158 0.000 0.773 301 E CB 1.266 31.076 29.700 0.184 0.000 1.453 301 E HN 0.876 nan 8.360 nan 0.000 0.388 302 T N 0.118 114.733 114.554 0.101 0.000 2.945 302 T HA 0.722 5.072 4.350 0.001 0.000 0.286 302 T C -0.329 174.406 174.700 0.058 0.000 1.025 302 T CA -0.500 61.571 62.100 -0.048 0.000 1.039 302 T CB 1.094 69.922 68.868 -0.066 0.000 1.068 302 T HN 0.363 nan 8.240 nan 0.000 0.497 303 Y N 0.000 120.310 120.300 0.017 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 303 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758