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 1qgy_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEELRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK 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 0.000 176.288 176.300 -0.021 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 10 V N 4.223 124.129 119.914 -0.013 0.000 2.446 10 V HA 0.325 4.445 4.120 0.001 0.000 0.276 10 V C -1.904 174.187 176.094 -0.006 0.000 1.030 10 V CA -0.710 61.584 62.300 -0.009 0.000 1.033 10 V CB 0.495 32.320 31.823 0.004 0.000 0.993 10 V HN 0.210 nan 8.190 nan 0.000 0.477 11 P HA 0.283 nan 4.420 nan 0.000 0.271 11 P C -0.932 176.377 177.300 0.017 0.000 1.220 11 P CA 0.054 63.156 63.100 0.002 0.000 0.768 11 P CB 1.201 32.905 31.700 0.007 0.000 0.848 12 V N 3.261 123.180 119.914 0.008 0.000 2.777 12 V HA 0.243 4.363 4.120 0.001 0.000 0.306 12 V C 0.083 176.179 176.094 0.003 0.000 1.112 12 V CA -0.899 61.408 62.300 0.012 0.000 0.917 12 V CB 1.512 33.341 31.823 0.009 0.000 1.018 12 V HN 0.608 nan 8.190 nan 0.000 0.426 13 N N 2.794 121.503 118.700 0.014 0.000 2.725 13 N HA -0.179 4.561 4.740 0.001 0.000 0.251 13 N C 0.714 176.207 175.510 -0.027 0.000 1.031 13 N CA 0.669 53.725 53.050 0.010 0.000 0.720 13 N CB -0.634 37.854 38.487 0.001 0.000 0.930 13 N HN 0.712 nan 8.380 nan 0.000 0.543 14 L N -1.670 119.533 121.223 -0.032 0.000 2.201 14 L HA -0.051 4.290 4.340 0.001 0.000 0.212 14 L C 0.259 176.877 176.870 -0.419 0.000 1.105 14 L CA 1.247 55.981 54.840 -0.177 0.000 0.775 14 L CB -0.079 41.909 42.059 -0.118 0.000 0.913 14 L HN 0.230 nan 8.230 nan 0.000 0.440 15 Y N -1.110 119.197 120.300 0.012 0.000 2.477 15 Y HA 0.540 5.091 4.550 0.001 0.000 0.347 15 Y C -0.049 175.863 175.900 0.020 0.000 0.981 15 Y CA -1.019 57.101 58.100 0.033 0.000 1.033 15 Y CB 1.465 39.968 38.460 0.072 0.000 1.245 15 Y HN -0.175 nan 8.280 nan 0.000 0.455 16 R N 2.344 122.937 120.500 0.156 0.000 2.888 16 R HA 0.392 4.732 4.340 0.001 0.000 0.266 16 R C -2.178 174.172 176.300 0.083 0.000 1.020 16 R CA -2.100 54.052 56.100 0.086 0.000 0.963 16 R CB 1.264 31.588 30.300 0.041 0.000 1.197 16 R HN 0.291 nan 8.270 nan 0.000 0.481 17 P HA -0.222 nan 4.420 nan 0.000 0.217 17 P C 0.566 177.884 177.300 0.030 0.000 1.148 17 P CA 1.374 64.493 63.100 0.032 0.000 0.828 17 P CB 0.070 31.779 31.700 0.016 0.000 0.783 18 N N -0.220 118.499 118.700 0.032 0.000 2.396 18 N HA -0.037 4.703 4.740 0.001 0.000 0.180 18 N C 0.375 175.908 175.510 0.038 0.000 1.028 18 N CA 0.999 54.065 53.050 0.026 0.000 0.893 18 N CB -0.045 38.454 38.487 0.020 0.000 0.967 18 N HN -0.006 nan 8.380 nan 0.000 0.440 19 A N 1.266 124.125 122.820 0.065 0.000 3.307 19 A HA 0.377 4.697 4.320 0.001 0.000 0.289 19 A C -2.715 174.972 177.584 0.172 0.000 1.138 19 A CA -1.020 51.073 52.037 0.094 0.000 0.860 19 A CB 0.841 19.895 19.000 0.091 0.000 1.318 19 A HN 0.118 nan 8.150 nan 0.000 0.551 20 P HA 0.303 nan 4.420 nan 0.000 0.274 20 P C -0.341 176.990 177.300 0.051 0.000 1.246 20 P CA -0.301 62.867 63.100 0.114 0.000 0.795 20 P CB 0.605 32.313 31.700 0.013 0.000 1.006 21 F N 1.820 121.552 119.950 -0.362 0.000 2.456 21 F HA 0.218 4.746 4.527 0.001 0.000 0.358 21 F C 0.195 175.807 175.800 -0.314 0.000 1.095 21 F CA -0.714 56.891 58.000 -0.659 0.000 1.216 21 F CB 0.058 38.280 39.000 -1.297 0.000 1.125 21 F HN 0.045 nan 8.300 nan 0.000 0.549 22 I N 6.814 126.696 120.570 -1.147 0.000 2.287 22 I HA 0.258 4.428 4.170 0.001 0.000 0.290 22 I C 0.764 176.187 176.117 -1.156 0.000 1.069 22 I CA -0.167 60.632 61.300 -0.835 0.000 1.237 22 I CB -0.281 37.443 38.000 -0.461 0.000 1.418 22 I HN 0.662 nan 8.210 nan 0.000 0.481 23 G N 5.678 114.051 108.800 -0.711 0.000 2.511 23 G HA2 0.506 4.467 3.960 0.001 0.000 0.316 23 G HA3 0.506 4.467 3.960 0.001 0.000 0.316 23 G C -0.542 174.330 174.900 -0.046 0.000 1.210 23 G CA -0.574 44.374 45.100 -0.253 0.000 0.969 23 G HN 0.463 nan 8.290 nan 0.000 0.492 24 K N -0.350 120.102 120.400 0.088 0.000 2.324 24 K HA 0.452 4.773 4.320 0.001 0.000 0.253 24 K C -0.625 176.049 176.600 0.123 0.000 0.932 24 K CA -0.642 55.694 56.287 0.081 0.000 0.799 24 K CB 2.413 34.936 32.500 0.038 0.000 1.154 24 K HN 0.232 nan 8.250 nan 0.000 0.425 25 V N 5.815 125.760 119.914 0.052 0.000 2.485 25 V HA -0.004 4.116 4.120 0.001 0.000 0.287 25 V C 1.402 177.432 176.094 -0.108 0.000 1.022 25 V CA 0.507 62.733 62.300 -0.123 0.000 1.067 25 V CB 0.468 32.177 31.823 -0.190 0.000 0.967 25 V HN 0.775 nan 8.190 nan 0.000 0.479 26 I N 3.112 123.599 120.570 -0.139 0.000 2.429 26 I HA 0.050 4.221 4.170 0.001 0.000 0.247 26 I C 0.968 177.022 176.117 -0.104 0.000 1.099 26 I CA 0.847 62.097 61.300 -0.083 0.000 1.422 26 I CB 0.302 38.277 38.000 -0.042 0.000 1.112 26 I HN 0.785 nan 8.210 nan 0.000 0.430 27 S N -0.365 115.238 115.700 -0.162 0.000 2.579 27 S HA 0.411 4.881 4.470 0.001 0.000 0.272 27 S C -0.798 173.683 174.600 -0.198 0.000 1.141 27 S CA -0.853 57.267 58.200 -0.134 0.000 0.843 27 S CB 2.199 65.362 63.200 -0.062 0.000 1.122 27 S HN 0.266 nan 8.310 nan 0.000 0.468 28 N N 0.334 118.945 118.700 -0.148 0.000 2.594 28 N HA 0.293 5.034 4.740 0.001 0.000 0.280 28 N C -1.774 173.678 175.510 -0.097 0.000 1.156 28 N CA -0.209 52.743 53.050 -0.163 0.000 0.831 28 N CB 1.173 39.543 38.487 -0.196 0.000 1.379 28 N HN 0.735 nan 8.380 nan 0.000 0.536 29 E N 2.895 123.066 120.200 -0.049 0.000 2.212 29 E HA 0.429 4.779 4.350 0.001 0.000 0.268 29 E C -2.586 173.995 176.600 -0.031 0.000 0.902 29 E CA -2.021 54.364 56.400 -0.025 0.000 0.779 29 E CB 2.451 32.160 29.700 0.016 0.000 1.172 29 E HN 0.369 nan 8.360 nan 0.000 0.409 30 P HA 0.095 nan 4.420 nan 0.000 0.279 30 P C -0.132 177.128 177.300 -0.066 0.000 1.239 30 P CA -0.042 63.022 63.100 -0.060 0.000 0.789 30 P CB 1.217 32.880 31.700 -0.062 0.000 0.933 31 L N 1.824 122.995 121.223 -0.088 0.000 2.575 31 L HA 0.160 4.501 4.340 0.001 0.000 0.228 31 L C 0.693 177.496 176.870 -0.111 0.000 1.075 31 L CA 0.114 54.866 54.840 -0.146 0.000 0.867 31 L CB 0.346 42.254 42.059 -0.252 0.000 1.097 31 L HN 0.097 nan 8.230 nan 0.000 0.485 32 V N 1.881 121.751 119.914 -0.074 0.000 2.432 32 V HA 0.141 4.262 4.120 0.001 0.000 0.271 32 V C 0.397 176.463 176.094 -0.047 0.000 1.046 32 V CA -0.519 61.748 62.300 -0.055 0.000 0.945 32 V CB 0.867 32.669 31.823 -0.035 0.000 0.992 32 V HN 0.164 nan 8.190 nan 0.000 0.471 33 K N 3.362 123.735 120.400 -0.045 0.000 2.102 33 K HA 0.282 4.603 4.320 0.001 0.000 0.244 33 K C 0.461 177.044 176.600 -0.029 0.000 1.021 33 K CA -0.597 55.669 56.287 -0.035 0.000 0.913 33 K CB 0.934 33.414 32.500 -0.032 0.000 1.062 33 K HN 0.892 nan 8.250 nan 0.000 0.485 34 E N -0.202 119.985 120.200 -0.023 0.000 2.502 34 E HA -0.024 4.326 4.350 0.001 0.000 0.261 34 E C 0.498 177.087 176.600 -0.018 0.000 0.974 34 E CA 0.432 56.822 56.400 -0.018 0.000 0.936 34 E CB -0.113 29.579 29.700 -0.014 0.000 0.926 34 E HN 0.781 nan 8.360 nan 0.000 0.459 35 G N 2.205 110.997 108.800 -0.014 0.000 2.159 35 G HA2 -0.243 3.718 3.960 0.001 0.000 0.256 35 G HA3 -0.243 3.718 3.960 0.001 0.000 0.256 35 G C 0.451 175.340 174.900 -0.018 0.000 0.977 35 G CA -0.105 44.987 45.100 -0.014 0.000 0.652 35 G HN 0.974 nan 8.290 nan 0.000 0.531 36 G N -0.838 107.950 108.800 -0.021 0.000 2.547 36 G HA2 0.632 4.593 3.960 0.001 0.000 0.291 36 G HA3 0.632 4.593 3.960 0.001 0.000 0.291 36 G C -0.059 174.836 174.900 -0.008 0.000 1.211 36 G CA -0.885 44.201 45.100 -0.023 0.000 0.950 36 G HN 0.583 nan 8.290 nan 0.000 0.504 37 I N 1.148 121.716 120.570 -0.004 0.000 2.331 37 I HA 0.520 4.690 4.170 0.001 0.000 0.292 37 I C 0.922 177.055 176.117 0.027 0.000 0.998 37 I CA 0.583 61.892 61.300 0.015 0.000 1.267 37 I CB 0.927 38.938 38.000 0.019 0.000 1.386 37 I HN 1.007 nan 8.210 nan 0.000 0.476 38 G N 6.279 115.105 108.800 0.042 0.000 2.725 38 G HA2 -0.177 3.783 3.960 0.001 0.000 0.220 38 G HA3 -0.177 3.783 3.960 0.001 0.000 0.220 38 G C -0.895 174.031 174.900 0.043 0.000 1.357 38 G CA -0.851 44.284 45.100 0.060 0.000 0.866 38 G HN 0.559 nan 8.290 nan 0.000 0.548 39 I N -0.081 120.521 120.570 0.053 0.000 2.447 39 I HA 0.529 4.700 4.170 0.001 0.000 0.287 39 I C -0.176 175.956 176.117 0.024 0.000 1.023 39 I CA -0.967 60.346 61.300 0.021 0.000 1.083 39 I CB 2.107 40.115 38.000 0.013 0.000 1.245 39 I HN 0.446 nan 8.210 nan 0.000 0.434 40 V N 5.857 125.770 119.914 -0.002 0.000 2.577 40 V HA 0.467 4.587 4.120 0.001 0.000 0.303 40 V C -0.603 175.473 176.094 -0.031 0.000 1.042 40 V CA -0.709 61.593 62.300 0.003 0.000 0.872 40 V CB 1.857 33.689 31.823 0.015 0.000 0.998 40 V HN 0.571 nan 8.190 nan 0.000 0.423 41 Q N 1.846 121.627 119.800 -0.032 0.000 2.342 41 Q HA 0.457 4.798 4.340 0.001 0.000 0.267 41 Q C -1.037 174.959 176.000 -0.007 0.000 1.038 41 Q CA -0.767 55.007 55.803 -0.047 0.000 0.832 41 Q CB 2.756 31.434 28.738 -0.101 0.000 1.323 41 Q HN 0.856 nan 8.270 nan 0.000 0.448 42 H N 1.884 120.907 119.070 -0.078 0.000 2.652 42 H HA 0.483 5.039 4.556 0.001 0.000 0.298 42 H C -0.834 174.428 175.328 -0.108 0.000 1.076 42 H CA -0.097 55.929 56.048 -0.036 0.000 1.360 42 H CB 0.158 29.943 29.762 0.039 0.000 1.421 42 H HN 0.429 nan 8.280 nan 0.000 0.464 43 I N 5.097 125.424 120.570 -0.406 0.000 2.418 43 I HA 0.267 4.438 4.170 0.001 0.000 0.287 43 I C -0.410 175.325 176.117 -0.637 0.000 1.008 43 I CA -0.780 60.222 61.300 -0.498 0.000 1.104 43 I CB 1.652 39.324 38.000 -0.546 0.000 1.264 43 I HN 0.443 nan 8.210 nan 0.000 0.438 44 K N 6.145 126.208 120.400 -0.562 0.000 2.206 44 K HA 0.657 4.978 4.320 0.001 0.000 0.264 44 K C -1.581 174.734 176.600 -0.474 0.000 0.967 44 K CA -0.406 55.664 56.287 -0.362 0.000 0.844 44 K CB 1.144 33.576 32.500 -0.113 0.000 1.099 44 K HN 0.328 nan 8.250 nan 0.000 0.441 45 F N 1.329 121.246 119.950 -0.054 0.000 2.522 45 F HA 0.245 4.772 4.527 0.001 0.000 0.324 45 F C 0.265 176.081 175.800 0.027 0.000 1.077 45 F CA -0.995 56.992 58.000 -0.022 0.000 0.944 45 F CB 1.365 40.347 39.000 -0.030 0.000 1.175 45 F HN 0.438 nan 8.300 nan 0.000 0.468 46 D N 2.067 122.613 120.400 0.243 0.000 2.277 46 D HA 0.270 4.910 4.640 0.001 0.000 0.249 46 D C 0.295 176.756 176.300 0.268 0.000 1.134 46 D CA 0.158 54.274 54.000 0.193 0.000 0.863 46 D CB 1.134 42.019 40.800 0.143 0.000 1.143 46 D HN 0.535 nan 8.370 nan 0.000 0.458 47 L N 2.487 123.821 121.223 0.185 0.000 2.693 47 L HA 0.088 4.429 4.340 0.001 0.000 0.235 47 L C 0.997 177.884 176.870 0.028 0.000 1.127 47 L CA -0.080 54.803 54.840 0.072 0.000 0.914 47 L CB 0.039 42.072 42.059 -0.043 0.000 1.193 47 L HN 0.417 nan 8.230 nan 0.000 0.502 48 T N -1.886 112.745 114.554 0.128 0.000 2.930 48 T HA 0.380 4.731 4.350 0.001 0.000 0.306 48 T C 1.274 176.087 174.700 0.188 0.000 1.045 48 T CA 0.425 62.591 62.100 0.109 0.000 1.134 48 T CB 1.474 70.398 68.868 0.093 0.000 0.961 48 T HN 0.415 nan 8.240 nan 0.000 0.545 49 G N 1.303 110.187 108.800 0.140 0.000 2.176 49 G HA2 0.088 4.049 3.960 0.001 0.000 0.232 49 G HA3 0.088 4.049 3.960 0.001 0.000 0.232 49 G C 0.325 175.380 174.900 0.258 0.000 0.986 49 G CA -0.058 45.159 45.100 0.195 0.000 0.643 49 G HN 1.460 nan 8.290 nan 0.000 0.522 50 G N -0.520 108.323 108.800 0.073 0.000 2.949 50 G HA2 0.611 4.571 3.960 0.001 0.000 0.285 50 G HA3 0.611 4.571 3.960 0.001 0.000 0.285 50 G C 0.028 174.862 174.900 -0.110 0.000 1.395 50 G CA 0.350 45.411 45.100 -0.066 0.000 0.901 50 G HN 0.844 nan 8.290 nan 0.000 0.519 51 N N 0.084 118.799 118.700 0.024 0.000 2.338 51 N HA 0.079 4.820 4.740 0.001 0.000 0.251 51 N C 0.024 175.559 175.510 0.040 0.000 1.199 51 N CA -0.514 52.541 53.050 0.007 0.000 0.879 51 N CB 0.531 39.016 38.487 -0.002 0.000 1.159 51 N HN 0.308 nan 8.380 nan 0.000 0.514 52 L N 1.249 122.490 121.223 0.029 0.000 2.530 52 L HA 0.218 4.559 4.340 0.001 0.000 0.273 52 L C -0.340 176.574 176.870 0.075 0.000 1.141 52 L CA 0.768 55.653 54.840 0.075 0.000 0.905 52 L CB -0.179 41.812 42.059 -0.112 0.000 1.202 52 L HN 0.198 nan 8.230 nan 0.000 0.473 53 K N 5.513 125.972 120.400 0.098 0.000 2.281 53 K HA 0.649 4.970 4.320 0.001 0.000 0.242 53 K C -1.457 175.239 176.600 0.159 0.000 0.971 53 K CA -0.567 55.762 56.287 0.071 0.000 0.834 53 K CB 2.479 34.960 32.500 -0.032 0.000 1.181 53 K HN 0.500 nan 8.250 nan 0.000 0.435 54 Y N -1.164 119.098 120.300 -0.064 0.000 2.713 54 Y HA 0.608 5.159 4.550 0.001 0.000 0.335 54 Y C -1.135 174.709 175.900 -0.094 0.000 1.222 54 Y CA -1.491 56.569 58.100 -0.067 0.000 1.061 54 Y CB 0.634 39.057 38.460 -0.062 0.000 1.314 54 Y HN 0.545 nan 8.280 nan 0.000 0.453 55 I N -1.473 119.102 120.570 0.008 0.000 3.294 55 I HA 0.761 4.932 4.170 0.001 0.000 0.311 55 I C -0.999 175.130 176.117 0.020 0.000 1.111 55 I CA -1.589 59.653 61.300 -0.096 0.000 0.976 55 I CB 2.090 40.025 38.000 -0.108 0.000 1.260 55 I HN 0.549 nan 8.210 nan 0.000 0.474 56 E N 1.326 121.498 120.200 -0.047 0.000 2.376 56 E HA 0.453 4.803 4.350 0.001 0.000 0.266 56 E C 0.716 177.339 176.600 0.038 0.000 1.009 56 E CA 1.212 57.594 56.400 -0.030 0.000 0.902 56 E CB 0.654 30.331 29.700 -0.038 0.000 0.972 56 E HN 0.980 nan 8.360 nan 0.000 0.439 57 G N 2.248 111.020 108.800 -0.047 0.000 2.194 57 G HA2 -0.277 3.684 3.960 0.001 0.000 0.236 57 G HA3 -0.277 3.684 3.960 0.001 0.000 0.236 57 G C 0.236 175.155 174.900 0.031 0.000 0.987 57 G CA -0.151 44.965 45.100 0.028 0.000 0.635 57 G HN 0.449 nan 8.290 nan 0.000 0.520 58 Q N 0.275 120.089 119.800 0.023 0.000 2.316 58 Q HA 0.687 5.027 4.340 0.001 0.000 0.215 58 Q C -0.087 175.898 176.000 -0.026 0.000 1.020 58 Q CA 0.114 55.929 55.803 0.021 0.000 0.970 58 Q CB 1.193 29.961 28.738 0.050 0.000 1.187 58 Q HN 0.280 nan 8.270 nan 0.000 0.546 59 S N 0.054 115.735 115.700 -0.031 0.000 2.638 59 S HA 0.716 5.187 4.470 0.001 0.000 0.302 59 S C -0.517 174.039 174.600 -0.072 0.000 1.096 59 S CA -0.767 57.396 58.200 -0.061 0.000 0.953 59 S CB 1.021 64.185 63.200 -0.061 0.000 1.107 59 S HN 0.530 nan 8.310 nan 0.000 0.503 60 I N -1.521 119.000 120.570 -0.081 0.000 3.002 60 I HA 0.933 5.103 4.170 0.001 0.000 0.310 60 I C 0.090 176.186 176.117 -0.035 0.000 1.087 60 I CA -1.241 60.014 61.300 -0.075 0.000 1.017 60 I CB 1.661 39.575 38.000 -0.143 0.000 1.226 60 I HN 0.661 nan 8.210 nan 0.000 0.443 61 G N 3.744 112.528 108.800 -0.027 0.000 2.389 61 G HA2 0.653 4.614 3.960 0.001 0.000 0.317 61 G HA3 0.653 4.614 3.960 0.001 0.000 0.317 61 G C -0.703 174.205 174.900 0.013 0.000 1.137 61 G CA -0.527 44.573 45.100 0.001 0.000 0.870 61 G HN 0.424 nan 8.290 nan 0.000 0.496 62 I N 1.841 122.465 120.570 0.091 0.000 2.465 62 I HA 0.342 4.512 4.170 0.001 0.000 0.291 62 I C -0.307 175.860 176.117 0.084 0.000 1.014 62 I CA -0.768 60.579 61.300 0.078 0.000 1.093 62 I CB 1.816 39.902 38.000 0.143 0.000 1.267 62 I HN 0.313 nan 8.210 nan 0.000 0.431 63 I N 8.203 128.792 120.570 0.032 0.000 2.306 63 I HA 0.254 4.425 4.170 0.001 0.000 0.288 63 I C -2.045 174.030 176.117 -0.071 0.000 1.036 63 I CA -1.628 59.668 61.300 -0.008 0.000 1.221 63 I CB 1.344 39.328 38.000 -0.027 0.000 1.385 63 I HN 0.264 nan 8.210 nan 0.000 0.472 64 P HA 0.295 nan 4.420 nan 0.000 0.277 64 P C -2.600 174.467 177.300 -0.389 0.000 1.240 64 P CA -1.448 61.385 63.100 -0.445 0.000 0.798 64 P CB 0.217 31.748 31.700 -0.281 0.000 0.979 65 P HA 0.307 nan 4.420 nan 0.000 0.274 65 P C 0.336 177.520 177.300 -0.192 0.000 1.256 65 P CA 0.576 63.506 63.100 -0.284 0.000 0.795 65 P CB 0.147 31.688 31.700 -0.265 0.000 1.038 66 G N -1.319 107.410 108.800 -0.118 0.000 2.710 66 G HA2 0.105 4.065 3.960 0.001 0.000 0.668 66 G HA3 0.105 4.065 3.960 0.001 0.000 0.668 66 G C -0.707 174.157 174.900 -0.060 0.000 1.320 66 G CA -0.332 44.720 45.100 -0.080 0.000 0.860 66 G HN 0.716 nan 8.290 nan 0.000 0.538 67 V N -1.850 118.039 119.914 -0.042 0.000 2.919 67 V HA 0.866 4.987 4.120 0.001 0.000 0.316 67 V C 0.458 176.539 176.094 -0.022 0.000 1.077 67 V CA 0.060 62.342 62.300 -0.030 0.000 0.977 67 V CB 1.744 33.553 31.823 -0.023 0.000 1.039 67 V HN 1.442 nan 8.190 nan 0.000 0.441 68 D N 2.055 122.446 120.400 -0.015 0.000 2.398 68 D HA 0.135 4.776 4.640 0.001 0.000 0.264 68 D C 1.087 177.385 176.300 -0.004 0.000 1.263 68 D CA -0.004 53.992 54.000 -0.006 0.000 1.037 68 D CB 0.441 41.241 40.800 -0.001 0.000 1.101 68 D HN 0.791 nan 8.370 nan 0.000 0.551 69 K N -1.012 119.388 120.400 0.001 0.000 2.362 69 K HA -0.070 4.250 4.320 0.001 0.000 0.200 69 K C 0.487 177.087 176.600 -0.001 0.000 1.046 69 K CA 0.816 57.103 56.287 0.000 0.000 0.952 69 K CB -0.346 32.156 32.500 0.004 0.000 0.753 69 K HN 0.184 nan 8.250 nan 0.000 0.466 70 N N 0.572 119.271 118.700 -0.001 0.000 2.280 70 N HA 0.052 4.792 4.740 0.001 0.000 0.192 70 N C 0.687 176.194 175.510 -0.005 0.000 1.109 70 N CA 0.855 53.904 53.050 -0.002 0.000 0.855 70 N CB 1.126 39.612 38.487 -0.001 0.000 0.974 70 N HN 0.548 nan 8.380 nan 0.000 0.482 71 G N 1.140 109.936 108.800 -0.007 0.000 2.159 71 G HA2 -0.289 3.671 3.960 0.001 0.000 0.256 71 G HA3 -0.289 3.671 3.960 0.001 0.000 0.256 71 G C 0.104 174.997 174.900 -0.011 0.000 0.977 71 G CA 0.128 45.222 45.100 -0.009 0.000 0.652 71 G HN 0.410 nan 8.290 nan 0.000 0.531 72 K N 0.974 121.367 120.400 -0.010 0.000 2.130 72 K HA 0.539 4.860 4.320 0.001 0.000 0.268 72 K C -2.454 174.136 176.600 -0.016 0.000 0.983 72 K CA -2.187 54.093 56.287 -0.011 0.000 0.893 72 K CB 1.437 33.933 32.500 -0.008 0.000 1.066 72 K HN -0.043 nan 8.250 nan 0.000 0.450 73 P HA -0.064 nan 4.420 nan 0.000 0.264 73 P C -0.864 176.420 177.300 -0.027 0.000 1.183 73 P CA 0.247 63.331 63.100 -0.027 0.000 0.763 73 P CB 0.402 32.086 31.700 -0.025 0.000 0.807 74 E N 2.757 122.935 120.200 -0.037 0.000 2.414 74 E HA 0.033 4.384 4.350 0.001 0.000 0.263 74 E C 0.191 176.773 176.600 -0.030 0.000 1.000 74 E CA 0.478 56.858 56.400 -0.034 0.000 0.914 74 E CB 0.595 30.264 29.700 -0.051 0.000 0.948 74 E HN 0.467 nan 8.360 nan 0.000 0.444 75 E N 0.621 120.811 120.200 -0.017 0.000 2.254 75 E HA 0.295 4.646 4.350 0.001 0.000 0.258 75 E C -0.258 176.338 176.600 -0.007 0.000 1.033 75 E CA -0.955 55.437 56.400 -0.013 0.000 0.893 75 E CB 0.840 30.534 29.700 -0.010 0.000 1.204 75 E HN 0.282 nan 8.360 nan 0.000 0.425 76 L N -0.736 120.484 121.223 -0.006 0.000 2.461 76 L HA 0.418 4.759 4.340 0.001 0.000 0.272 76 L C -0.337 176.528 176.870 -0.009 0.000 1.197 76 L CA -0.107 54.735 54.840 0.004 0.000 0.836 76 L CB 0.380 42.438 42.059 -0.001 0.000 1.105 76 L HN 0.222 nan 8.230 nan 0.000 0.477 77 R N 2.811 123.318 120.500 0.011 0.000 2.589 77 R HA 0.694 5.034 4.340 0.001 0.000 0.293 77 R C -0.901 175.262 176.300 -0.228 0.000 0.963 77 R CA -0.590 55.445 56.100 -0.108 0.000 0.905 77 R CB 1.520 31.777 30.300 -0.072 0.000 1.144 77 R HN 0.711 nan 8.270 nan 0.000 0.459 78 L N 3.400 124.393 121.223 -0.384 0.000 2.350 78 L HA 0.422 4.763 4.340 0.001 0.000 0.275 78 L C -0.766 175.647 176.870 -0.762 0.000 1.099 78 L CA -0.307 54.305 54.840 -0.379 0.000 0.808 78 L CB 0.484 42.391 42.059 -0.254 0.000 1.149 78 L HN 0.508 nan 8.230 nan 0.000 0.442 79 Y N 0.129 120.341 120.300 -0.147 0.000 2.421 79 Y HA 0.243 4.794 4.550 0.001 0.000 0.339 79 Y C 0.241 176.052 175.900 -0.149 0.000 0.996 79 Y CA -0.794 57.209 58.100 -0.162 0.000 1.046 79 Y CB 2.098 40.492 38.460 -0.111 0.000 1.226 79 Y HN 0.453 nan 8.280 nan 0.000 0.445 80 S N 3.804 119.483 115.700 -0.036 0.000 2.537 80 S HA 0.264 4.735 4.470 0.001 0.000 0.286 80 S C 0.154 174.719 174.600 -0.059 0.000 1.299 80 S CA -0.438 57.733 58.200 -0.048 0.000 1.067 80 S CB -0.069 63.113 63.200 -0.029 0.000 0.864 80 S HN 0.422 nan 8.310 nan 0.000 0.494 81 I N 2.373 122.877 120.570 -0.110 0.000 2.618 81 I HA 0.051 4.222 4.170 0.001 0.000 0.284 81 I C 1.151 177.165 176.117 -0.173 0.000 1.146 81 I CA -0.076 61.127 61.300 -0.162 0.000 1.425 81 I CB 0.626 38.497 38.000 -0.216 0.000 1.383 81 I HN 0.811 nan 8.210 nan 0.000 0.562 82 A N 4.577 127.294 122.820 -0.172 0.000 2.303 82 A HA 0.166 4.486 4.320 0.001 0.000 0.217 82 A C 0.812 178.235 177.584 -0.269 0.000 1.205 82 A CA 0.094 51.999 52.037 -0.220 0.000 0.875 82 A CB -0.021 18.907 19.000 -0.120 0.000 0.910 82 A HN 0.710 nan 8.150 nan 0.000 0.501 83 S N -0.179 115.433 115.700 -0.145 0.000 2.638 83 S HA 0.552 5.022 4.470 0.001 0.000 0.298 83 S C 0.380 174.993 174.600 0.023 0.000 1.111 83 S CA 0.144 58.309 58.200 -0.059 0.000 1.027 83 S CB 0.953 64.200 63.200 0.080 0.000 1.064 83 S HN 0.599 nan 8.310 nan 0.000 0.525 84 T N -0.928 113.634 114.554 0.014 0.000 2.667 84 T HA 0.158 4.509 4.350 0.001 0.000 0.305 84 T C 1.503 176.147 174.700 -0.094 0.000 1.022 84 T CA -0.170 61.915 62.100 -0.025 0.000 0.995 84 T CB 0.074 68.939 68.868 -0.004 0.000 1.026 84 T HN 0.895 nan 8.240 nan 0.000 0.527 85 R N 0.072 120.320 120.500 -0.420 0.000 2.159 85 R HA -0.134 4.207 4.340 0.001 0.000 0.237 85 R C 1.610 177.496 176.300 -0.690 0.000 1.131 85 R CA 1.555 57.130 56.100 -0.875 0.000 0.982 85 R CB -0.774 29.056 30.300 -0.783 0.000 0.868 85 R HN 0.729 nan 8.270 nan 0.000 0.453 86 H N 0.531 119.495 119.070 -0.176 0.000 2.548 86 H HA 0.240 4.797 4.556 0.001 0.000 0.265 86 H C 1.084 176.420 175.328 0.014 0.000 0.969 86 H CA 0.803 56.805 56.048 -0.077 0.000 1.155 86 H CB 0.202 29.945 29.762 -0.032 0.000 1.394 86 H HN 0.520 nan 8.280 nan 0.000 0.570 87 G N 1.208 110.103 108.800 0.158 0.000 2.781 87 G HA2 -0.248 3.713 3.960 0.001 0.000 0.683 87 G HA3 -0.248 3.713 3.960 0.001 0.000 0.683 87 G C 0.182 175.193 174.900 0.186 0.000 1.390 87 G CA -0.068 45.151 45.100 0.200 0.000 0.850 87 G HN 0.218 nan 8.290 nan 0.000 0.557 88 D N 0.028 120.537 120.400 0.181 0.000 2.218 88 D HA -0.024 4.616 4.640 0.001 0.000 0.204 88 D C 1.632 178.031 176.300 0.165 0.000 0.976 88 D CA 1.560 55.681 54.000 0.202 0.000 0.853 88 D CB 0.058 40.986 40.800 0.214 0.000 0.939 88 D HN 0.516 nan 8.370 nan 0.000 0.481 89 D N -0.069 120.408 120.400 0.129 0.000 2.363 89 D HA 0.027 4.668 4.640 0.001 0.000 0.214 89 D C 0.445 176.790 176.300 0.075 0.000 1.093 89 D CA -0.031 54.023 54.000 0.091 0.000 0.837 89 D CB 1.296 42.140 40.800 0.074 0.000 0.948 89 D HN -0.131 nan 8.370 nan 0.000 0.507 90 V N 2.450 122.425 119.914 0.101 0.000 5.616 90 V HA -0.264 3.856 4.120 0.001 0.000 0.301 90 V C 0.483 176.589 176.094 0.019 0.000 0.564 90 V CA 1.507 63.848 62.300 0.069 0.000 0.653 90 V CB -1.827 29.997 31.823 0.002 0.000 0.372 90 V HN 0.376 nan 8.190 nan 0.000 1.029 91 D N -1.963 118.473 120.400 0.061 0.000 2.520 91 D HA 0.162 4.803 4.640 0.001 0.000 0.223 91 D C 0.427 176.763 176.300 0.060 0.000 1.186 91 D CA 0.337 54.361 54.000 0.041 0.000 0.821 91 D CB 0.172 40.998 40.800 0.042 0.000 1.072 91 D HN 0.490 nan 8.370 nan 0.000 0.518 92 D N 0.629 121.088 120.400 0.098 0.000 2.837 92 D HA -0.183 4.457 4.640 0.001 0.000 0.230 92 D C 0.638 176.978 176.300 0.066 0.000 1.152 92 D CA 0.673 54.722 54.000 0.082 0.000 0.736 92 D CB -0.863 39.982 40.800 0.074 0.000 1.084 92 D HN 0.473 nan 8.370 nan 0.000 0.429 93 K N -0.836 119.615 120.400 0.084 0.000 2.412 93 K HA 0.073 4.393 4.320 0.001 0.000 0.202 93 K C 1.046 177.710 176.600 0.108 0.000 1.102 93 K CA 0.694 57.029 56.287 0.081 0.000 1.027 93 K CB 1.182 33.724 32.500 0.070 0.000 0.931 93 K HN 0.367 nan 8.250 nan 0.000 0.557 94 T N -2.098 112.541 114.554 0.141 0.000 2.804 94 T HA 0.661 5.011 4.350 0.001 0.000 0.290 94 T C -0.958 173.871 174.700 0.215 0.000 1.099 94 T CA -0.792 61.404 62.100 0.161 0.000 1.011 94 T CB 1.942 70.889 68.868 0.131 0.000 1.291 94 T HN 0.030 nan 8.240 nan 0.000 0.523 95 I N 0.164 120.832 120.570 0.164 0.000 2.752 95 I HA 0.615 4.786 4.170 0.001 0.000 0.295 95 I C -1.364 174.804 176.117 0.086 0.000 1.219 95 I CA -0.456 60.877 61.300 0.054 0.000 1.030 95 I CB 2.239 40.106 38.000 -0.221 0.000 1.259 95 I HN 0.848 nan 8.210 nan 0.000 0.423 96 S N 6.401 122.086 115.700 -0.024 0.000 2.566 96 S HA 0.748 5.218 4.470 0.001 0.000 0.298 96 S C -0.914 173.591 174.600 -0.159 0.000 1.083 96 S CA -0.631 57.492 58.200 -0.128 0.000 0.978 96 S CB 2.016 65.059 63.200 -0.261 0.000 1.073 96 S HN 0.422 nan 8.310 nan 0.000 0.491 97 L N 0.907 122.013 121.223 -0.195 0.000 2.333 97 L HA 0.661 5.001 4.340 0.001 0.000 0.263 97 L C -0.828 175.942 176.870 -0.167 0.000 1.014 97 L CA -0.807 53.962 54.840 -0.119 0.000 0.820 97 L CB 1.955 44.008 42.059 -0.010 0.000 1.352 97 L HN 0.725 nan 8.230 nan 0.000 0.421 98 C N 2.821 122.109 119.300 -0.020 0.000 2.362 98 C HA 0.691 5.151 4.460 0.001 0.000 0.309 98 C C -0.488 174.547 174.990 0.075 0.000 1.110 98 C CA -0.346 58.722 59.018 0.083 0.000 1.485 98 C CB -0.209 27.658 27.740 0.212 0.000 1.949 98 C HN 0.477 nan 8.230 nan 0.000 0.419 99 V N 6.788 126.708 119.914 0.011 0.000 2.409 99 V HA 0.534 4.654 4.120 0.001 0.000 0.291 99 V C 0.188 176.315 176.094 0.055 0.000 1.020 99 V CA -0.491 61.814 62.300 0.008 0.000 0.848 99 V CB 1.452 33.166 31.823 -0.181 0.000 0.990 99 V HN 0.806 nan 8.190 nan 0.000 0.430 100 R N 3.455 124.032 120.500 0.129 0.000 2.349 100 R HA 0.369 4.709 4.340 0.001 0.000 0.299 100 R C 0.030 176.420 176.300 0.151 0.000 1.027 100 R CA -0.513 55.664 56.100 0.130 0.000 0.958 100 R CB 1.020 31.415 30.300 0.158 0.000 1.047 100 R HN 0.832 nan 8.270 nan 0.000 0.468 101 Q N 4.331 124.216 119.800 0.141 0.000 2.281 101 Q HA 0.059 4.400 4.340 0.001 0.000 0.267 101 Q C -0.858 175.273 176.000 0.218 0.000 1.053 101 Q CA -0.402 55.516 55.803 0.191 0.000 0.905 101 Q CB 0.749 29.613 28.738 0.211 0.000 1.195 101 Q HN 0.475 nan 8.270 nan 0.000 0.398 102 L N 5.383 126.748 121.223 0.237 0.000 2.360 102 L HA 0.198 4.538 4.340 0.001 0.000 0.276 102 L C -0.878 176.148 176.870 0.261 0.000 1.121 102 L CA 0.750 55.738 54.840 0.246 0.000 0.845 102 L CB 0.470 42.679 42.059 0.249 0.000 1.143 102 L HN 0.776 nan 8.230 nan 0.000 0.452 103 E N 4.276 124.610 120.200 0.225 0.000 2.372 103 E HA 0.640 4.991 4.350 0.001 0.000 0.279 103 E C -1.461 175.216 176.600 0.128 0.000 0.946 103 E CA -0.799 55.621 56.400 0.034 0.000 0.769 103 E CB 1.437 31.083 29.700 -0.089 0.000 1.230 103 E HN 0.540 nan 8.360 nan 0.000 0.442 104 Y N -0.519 119.693 120.300 -0.148 0.000 2.962 104 Y HA 0.438 4.989 4.550 0.000 0.000 0.287 104 Y C -0.902 174.943 175.900 -0.091 0.000 1.785 104 Y CA -1.360 56.691 58.100 -0.081 0.000 1.077 104 Y CB 0.153 38.590 38.460 -0.038 0.000 2.494 104 Y HN 0.642 nan 8.280 nan 0.000 0.387 105 K N 0.223 120.773 120.400 0.250 0.000 2.273 105 K HA 0.262 4.583 4.320 0.001 0.000 0.240 105 K C -0.059 176.571 176.600 0.050 0.000 1.056 105 K CA -0.114 56.268 56.287 0.158 0.000 0.910 105 K CB 0.535 33.161 32.500 0.209 0.000 1.196 105 K HN 0.866 nan 8.250 nan 0.000 0.509 106 H N -0.471 118.606 119.070 0.011 0.000 2.553 106 H HA 0.062 4.619 4.556 0.002 0.000 0.276 106 H C -1.057 174.281 175.328 0.017 0.000 0.979 106 H CA 0.029 56.073 56.048 -0.007 0.000 1.268 106 H CB -0.177 29.580 29.762 -0.008 0.000 1.450 106 H HN 0.492 nan 8.280 nan 0.000 0.527 107 P HA -0.017 nan 4.420 nan 0.000 0.269 107 P C 0.160 177.521 177.300 0.101 0.000 1.376 107 P CA 0.890 64.052 63.100 0.103 0.000 0.775 107 P CB -0.168 31.583 31.700 0.085 0.000 1.345 108 E N -0.289 119.969 120.200 0.098 0.000 3.105 108 E HA 0.144 4.495 4.350 0.001 0.000 0.198 108 E C -0.571 176.024 176.600 -0.009 0.000 0.976 108 E CA -0.329 56.127 56.400 0.094 0.000 1.219 108 E CB 0.390 30.257 29.700 0.278 0.000 1.081 108 E HN -0.020 nan 8.360 nan 0.000 0.464 109 S N -0.265 115.421 115.700 -0.023 0.000 3.232 109 S HA -0.094 4.377 4.470 0.001 0.000 0.706 109 S C 0.667 175.196 174.600 -0.118 0.000 0.765 109 S CA 0.814 58.987 58.200 -0.045 0.000 1.402 109 S CB -0.838 62.353 63.200 -0.015 0.000 1.062 109 S HN 0.778 nan 8.310 nan 0.000 0.744 110 G N 2.647 111.353 108.800 -0.157 0.000 2.083 110 G HA2 0.098 4.058 3.960 0.001 0.000 0.199 110 G HA3 0.098 4.058 3.960 0.001 0.000 0.199 110 G C -0.054 174.640 174.900 -0.344 0.000 2.367 110 G CA 1.112 46.097 45.100 -0.191 0.000 1.555 110 G HN 0.984 nan 8.290 nan 0.000 0.490 111 E N -1.903 117.956 120.200 -0.569 0.000 3.867 111 E HA 0.299 4.649 4.350 0.001 0.000 0.165 111 E C -0.732 175.470 176.600 -0.663 0.000 1.508 111 E CA 0.462 56.330 56.400 -0.887 0.000 1.078 111 E CB -0.218 29.318 29.700 -0.274 0.000 2.384 111 E HN 0.372 nan 8.360 nan 0.000 0.885 112 T N 1.729 116.052 114.554 -0.385 0.000 2.817 112 T HA 0.488 4.838 4.350 0.001 0.000 0.293 112 T C -0.633 173.670 174.700 -0.662 0.000 0.964 112 T CA -0.386 61.426 62.100 -0.480 0.000 1.085 112 T CB 1.170 69.767 68.868 -0.452 0.000 0.921 112 T HN 0.156 nan 8.240 nan 0.000 0.502 113 V N 4.384 123.804 119.914 -0.825 0.000 2.439 113 V HA 0.372 4.493 4.120 0.001 0.000 0.282 113 V C -0.896 174.711 176.094 -0.812 0.000 1.039 113 V CA -0.824 60.985 62.300 -0.818 0.000 0.913 113 V CB 0.594 31.752 31.823 -1.109 0.000 0.983 113 V HN 0.744 nan 8.190 nan 0.000 0.460 114 Y N 2.032 122.215 120.300 -0.195 0.000 2.335 114 Y HA 0.616 5.167 4.550 0.001 0.000 0.338 114 Y C 0.974 176.881 175.900 0.012 0.000 0.977 114 Y CA -0.562 57.500 58.100 -0.062 0.000 1.114 114 Y CB 1.578 40.007 38.460 -0.052 0.000 1.182 114 Y HN 0.768 nan 8.280 nan 0.000 0.463 115 G N 1.741 110.683 108.800 0.237 0.000 2.432 115 G HA2 0.250 4.210 3.960 0.001 0.000 0.239 115 G HA3 0.250 4.210 3.960 0.001 0.000 0.239 115 G C 0.757 175.768 174.900 0.186 0.000 1.291 115 G CA -0.414 44.818 45.100 0.219 0.000 0.863 115 G HN 0.630 nan 8.290 nan 0.000 0.560 116 V N 1.975 121.977 119.914 0.147 0.000 2.229 116 V HA -0.213 3.908 4.120 0.001 0.000 0.243 116 V C 2.906 179.092 176.094 0.154 0.000 1.042 116 V CA 2.123 64.492 62.300 0.115 0.000 1.000 116 V CB -0.792 31.071 31.823 0.068 0.000 0.637 116 V HN 0.883 nan 8.190 nan 0.000 0.446 117 C N 0.703 120.111 119.300 0.180 0.000 2.457 117 C HA -0.082 4.378 4.460 0.001 0.000 0.278 117 C C 3.334 178.496 174.990 0.287 0.000 1.309 117 C CA 1.262 60.436 59.018 0.259 0.000 1.735 117 C CB -1.051 26.861 27.740 0.287 0.000 1.992 117 C HN 0.785 nan 8.230 nan 0.000 0.493 118 S N -0.746 115.110 115.700 0.260 0.000 2.406 118 S HA -0.126 4.345 4.470 0.001 0.000 0.228 118 S C 1.625 176.331 174.600 0.175 0.000 1.020 118 S CA 1.973 60.294 58.200 0.203 0.000 0.965 118 S CB -0.890 62.456 63.200 0.242 0.000 0.798 118 S HN 0.637 nan 8.310 nan 0.000 0.488 119 T N 1.158 115.830 114.554 0.197 0.000 2.812 119 T HA -0.021 4.330 4.350 0.001 0.000 0.264 119 T C 1.438 176.247 174.700 0.182 0.000 1.042 119 T CA 1.355 63.554 62.100 0.166 0.000 1.140 119 T CB -0.608 68.288 68.868 0.046 0.000 0.870 119 T HN 0.592 nan 8.240 nan 0.000 0.445 120 Y N 1.881 122.208 120.300 0.044 0.000 2.128 120 Y HA -0.110 4.440 4.550 0.001 0.000 0.284 120 Y C 1.898 177.829 175.900 0.051 0.000 1.154 120 Y CA 1.153 59.273 58.100 0.033 0.000 1.149 120 Y CB -0.627 37.847 38.460 0.023 0.000 0.976 120 Y HN 0.130 nan 8.280 nan 0.000 0.505 121 L N -0.302 120.840 121.223 -0.135 0.000 2.044 121 L HA -0.172 4.169 4.340 0.001 0.000 0.205 121 L C 2.622 179.378 176.870 -0.189 0.000 1.075 121 L CA 1.879 56.545 54.840 -0.289 0.000 0.747 121 L CB -0.957 40.970 42.059 -0.221 0.000 0.903 121 L HN 0.400 nan 8.230 nan 0.000 0.435 122 T N -4.478 110.042 114.554 -0.058 0.000 3.007 122 T HA -0.180 4.170 4.350 0.001 0.000 0.270 122 T C 1.228 175.790 174.700 -0.230 0.000 1.107 122 T CA 1.155 63.194 62.100 -0.102 0.000 1.118 122 T CB -0.391 68.455 68.868 -0.037 0.000 0.889 122 T HN 0.364 nan 8.240 nan 0.000 0.506 123 H N -0.490 118.502 119.070 -0.130 0.000 2.594 123 H HA 0.524 5.080 4.556 0.001 0.000 0.279 123 H C 0.353 175.596 175.328 -0.143 0.000 1.042 123 H CA -0.909 55.070 56.048 -0.116 0.000 1.177 123 H CB 0.064 29.775 29.762 -0.085 0.000 1.524 123 H HN 0.381 nan 8.280 nan 0.000 0.537 124 I N 1.707 122.192 120.570 -0.141 0.000 2.634 124 I HA -0.007 4.163 4.170 0.001 0.000 0.284 124 I C -0.065 175.963 176.117 -0.148 0.000 1.124 124 I CA -0.292 60.888 61.300 -0.199 0.000 1.417 124 I CB 0.574 38.351 38.000 -0.371 0.000 1.396 124 I HN 0.109 nan 8.210 nan 0.000 0.571 125 E N 7.983 128.121 120.200 -0.104 0.000 2.266 125 E HA 0.347 4.697 4.350 0.001 0.000 0.277 125 E C -2.289 174.256 176.600 -0.092 0.000 1.018 125 E CA -2.018 54.332 56.400 -0.083 0.000 0.840 125 E CB 0.729 30.400 29.700 -0.047 0.000 1.082 125 E HN 0.352 nan 8.360 nan 0.000 0.395 126 P HA 0.001 nan 4.420 nan 0.000 0.262 126 P C 0.706 177.976 177.300 -0.050 0.000 1.182 126 P CA 1.065 64.117 63.100 -0.081 0.000 0.761 126 P CB 0.411 32.069 31.700 -0.070 0.000 0.795 127 G N 1.539 110.315 108.800 -0.039 0.000 2.232 127 G HA2 -0.215 3.745 3.960 0.001 0.000 0.226 127 G HA3 -0.215 3.745 3.960 0.001 0.000 0.226 127 G C 0.369 175.262 174.900 -0.012 0.000 0.996 127 G CA -0.149 44.939 45.100 -0.020 0.000 0.626 127 G HN 0.572 nan 8.290 nan 0.000 0.509 128 S N 1.374 117.065 115.700 -0.015 0.000 2.564 128 S HA 0.451 4.922 4.470 0.001 0.000 0.278 128 S C 0.236 174.850 174.600 0.023 0.000 1.333 128 S CA -0.172 58.031 58.200 0.005 0.000 1.048 128 S CB 1.267 64.467 63.200 -0.000 0.000 0.900 128 S HN 0.466 nan 8.310 nan 0.000 0.505 129 E N 1.201 121.415 120.200 0.023 0.000 2.283 129 E HA 0.436 4.786 4.350 0.001 0.000 0.278 129 E C -1.000 175.626 176.600 0.044 0.000 1.027 129 E CA -0.459 55.943 56.400 0.002 0.000 0.843 129 E CB 1.090 30.767 29.700 -0.039 0.000 1.062 129 E HN 0.229 nan 8.360 nan 0.000 0.401 130 V N 3.237 123.159 119.914 0.013 0.000 2.709 130 V HA 0.214 4.335 4.120 0.001 0.000 0.308 130 V C -0.466 175.573 176.094 -0.091 0.000 1.062 130 V CA -1.025 61.300 62.300 0.042 0.000 0.901 130 V CB 1.989 33.866 31.823 0.089 0.000 1.003 130 V HN 0.578 nan 8.190 nan 0.000 0.425 131 K N 4.741 125.106 120.400 -0.057 0.000 2.316 131 K HA 0.603 4.924 4.320 0.001 0.000 0.289 131 K C -0.952 175.584 176.600 -0.106 0.000 1.070 131 K CA 0.037 56.265 56.287 -0.099 0.000 0.928 131 K CB 0.783 33.247 32.500 -0.060 0.000 1.039 131 K HN 0.491 nan 8.250 nan 0.000 0.480 132 I N 2.360 122.849 120.570 -0.134 0.000 2.509 132 I HA 0.241 4.411 4.170 0.001 0.000 0.293 132 I C 0.199 176.292 176.117 -0.040 0.000 1.020 132 I CA -0.682 60.541 61.300 -0.128 0.000 1.088 132 I CB 2.215 40.114 38.000 -0.168 0.000 1.267 132 I HN 0.629 nan 8.210 nan 0.000 0.430 133 T N 1.387 115.934 114.554 -0.011 0.000 2.916 133 T HA 0.946 5.296 4.350 0.001 0.000 0.292 133 T C -0.065 174.666 174.700 0.051 0.000 1.055 133 T CA -0.219 61.920 62.100 0.064 0.000 1.009 133 T CB 2.233 71.131 68.868 0.050 0.000 1.118 133 T HN 1.164 nan 8.240 nan 0.000 0.497 134 G N 1.365 110.225 108.800 0.101 0.000 2.297 134 G HA2 0.212 4.172 3.960 0.001 0.000 0.209 134 G HA3 0.212 4.172 3.960 0.001 0.000 0.209 134 G C -3.216 171.736 174.900 0.088 0.000 1.267 134 G CA -0.358 44.778 45.100 0.060 0.000 1.127 134 G HN 0.836 nan 8.290 nan 0.000 0.498 135 P HA 0.545 nan 4.420 nan 0.000 0.276 135 P C -0.138 177.176 177.300 0.024 0.000 1.261 135 P CA 0.202 63.319 63.100 0.028 0.000 0.800 135 P CB 1.601 33.337 31.700 0.059 0.000 1.066 136 V N -4.360 115.560 119.914 0.010 0.000 2.876 136 V HA 0.967 5.088 4.120 0.001 0.000 0.312 136 V C -0.302 175.804 176.094 0.019 0.000 1.085 136 V CA -0.435 61.873 62.300 0.013 0.000 0.945 136 V CB 1.044 32.868 31.823 0.002 0.000 1.017 136 V HN 1.050 nan 8.190 nan 0.000 0.428 137 G N 2.390 111.207 108.800 0.029 0.000 3.014 137 G HA2 0.040 4.001 3.960 0.001 0.000 0.683 137 G HA3 0.040 4.001 3.960 0.001 0.000 0.683 137 G C -0.677 174.257 174.900 0.058 0.000 1.271 137 G CA -0.190 44.937 45.100 0.044 0.000 0.843 137 G HN 1.016 nan 8.290 nan 0.000 0.612 138 K N 0.261 120.703 120.400 0.070 0.000 2.501 138 K HA 0.176 4.496 4.320 0.001 0.000 0.204 138 K C 1.297 177.970 176.600 0.121 0.000 1.067 138 K CA 0.379 56.715 56.287 0.081 0.000 1.060 138 K CB 1.139 33.675 32.500 0.060 0.000 0.873 138 K HN 0.486 nan 8.250 nan 0.000 0.540 139 E N 0.405 120.690 120.200 0.142 0.000 2.452 139 E HA 0.084 4.435 4.350 0.001 0.000 0.197 139 E C 0.917 177.717 176.600 0.333 0.000 1.022 139 E CA 0.622 57.139 56.400 0.195 0.000 0.890 139 E CB 0.475 30.258 29.700 0.138 0.000 0.918 139 E HN -0.027 nan 8.360 nan 0.000 0.496 140 M N 1.355 121.119 119.600 0.272 0.000 2.785 140 M HA 0.302 4.783 4.480 0.001 0.000 0.374 140 M C -0.651 175.796 176.300 0.246 0.000 1.221 140 M CA -0.164 55.324 55.300 0.313 0.000 0.912 140 M CB 0.326 33.099 32.600 0.289 0.000 1.355 140 M HN 0.053 nan 8.290 nan 0.000 0.513 141 L N 1.091 122.420 121.223 0.175 0.000 2.349 141 L HA 0.329 4.670 4.340 0.001 0.000 0.275 141 L C 0.062 176.897 176.870 -0.057 0.000 1.115 141 L CA -0.729 54.153 54.840 0.070 0.000 0.820 141 L CB 0.773 42.876 42.059 0.074 0.000 1.135 141 L HN 0.121 nan 8.230 nan 0.000 0.445 142 L N 6.147 127.240 121.223 -0.217 0.000 2.380 142 L HA 0.373 4.713 4.340 0.001 0.000 0.273 142 L C -1.862 174.848 176.870 -0.267 0.000 1.138 142 L CA -1.136 53.463 54.840 -0.402 0.000 0.832 142 L CB 0.358 42.103 42.059 -0.523 0.000 1.124 142 L HN 0.364 nan 8.230 nan 0.000 0.454 143 P HA 0.075 nan 4.420 nan 0.000 0.269 143 P C -0.582 176.662 177.300 -0.094 0.000 1.209 143 P CA -0.148 62.832 63.100 -0.199 0.000 0.776 143 P CB 0.691 32.190 31.700 -0.336 0.000 0.876 144 D N -0.133 120.250 120.400 -0.028 0.000 2.317 144 D HA -0.077 4.564 4.640 0.001 0.000 0.211 144 D C 0.308 176.730 176.300 0.203 0.000 0.966 144 D CA 0.947 54.966 54.000 0.031 0.000 0.876 144 D CB -0.120 40.692 40.800 0.020 0.000 0.927 144 D HN 0.466 nan 8.370 nan 0.000 0.519 145 D N 1.071 121.567 120.400 0.160 0.000 2.363 145 D HA 0.003 4.644 4.640 0.001 0.000 0.263 145 D C -1.711 174.710 176.300 0.201 0.000 1.258 145 D CA -1.583 52.508 54.000 0.152 0.000 0.907 145 D CB 1.417 42.286 40.800 0.115 0.000 1.107 145 D HN -0.031 nan 8.370 nan 0.000 0.495 146 P HA -0.015 nan 4.420 nan 0.000 0.237 146 P C 0.225 177.372 177.300 -0.255 0.000 1.178 146 P CA 0.674 63.694 63.100 -0.135 0.000 0.766 146 P CB 0.301 31.838 31.700 -0.272 0.000 0.876 147 E N -0.722 119.407 120.200 -0.118 0.000 2.476 147 E HA 0.254 4.605 4.350 0.001 0.000 0.196 147 E C 0.488 177.075 176.600 -0.023 0.000 1.029 147 E CA -0.368 55.944 56.400 -0.147 0.000 0.896 147 E CB 0.294 29.949 29.700 -0.075 0.000 1.012 147 E HN 0.139 nan 8.360 nan 0.000 0.475 148 A N 1.628 124.508 122.820 0.100 0.000 2.445 148 A HA 0.137 4.458 4.320 0.001 0.000 0.242 148 A C -0.049 177.717 177.584 0.302 0.000 1.075 148 A CA -0.056 52.112 52.037 0.218 0.000 0.777 148 A CB 0.043 19.182 19.000 0.233 0.000 1.013 148 A HN 0.171 nan 8.150 nan 0.000 0.493 149 N N -0.182 118.709 118.700 0.318 0.000 2.518 149 N HA 0.484 5.224 4.740 0.001 0.000 0.283 149 N C -1.259 174.476 175.510 0.375 0.000 1.119 149 N CA -0.451 52.830 53.050 0.385 0.000 0.983 149 N CB 1.581 40.292 38.487 0.373 0.000 1.139 149 N HN 0.337 nan 8.380 nan 0.000 0.465 150 V N 3.379 123.497 119.914 0.339 0.000 2.409 150 V HA 0.357 4.477 4.120 0.001 0.000 0.290 150 V C -0.236 176.001 176.094 0.238 0.000 1.017 150 V CA -0.608 61.852 62.300 0.266 0.000 0.841 150 V CB 0.969 32.841 31.823 0.082 0.000 1.003 150 V HN 0.568 nan 8.190 nan 0.000 0.426 151 I N 5.679 126.408 120.570 0.265 0.000 2.353 151 I HA 0.487 4.658 4.170 0.001 0.000 0.293 151 I C -0.080 176.144 176.117 0.178 0.000 0.992 151 I CA -0.077 61.339 61.300 0.192 0.000 1.268 151 I CB 1.377 39.465 38.000 0.147 0.000 1.387 151 I HN 0.464 nan 8.210 nan 0.000 0.478 152 M N 7.695 127.370 119.600 0.124 0.000 2.093 152 M HA 0.463 4.944 4.480 0.001 0.000 0.297 152 M C -1.196 175.143 176.300 0.064 0.000 0.938 152 M CA -0.296 55.083 55.300 0.131 0.000 0.920 152 M CB 1.673 34.360 32.600 0.145 0.000 1.517 152 M HN 0.349 nan 8.290 nan 0.000 0.427 153 L N 3.367 124.623 121.223 0.054 0.000 2.301 153 L HA 0.857 5.198 4.340 0.001 0.000 0.278 153 L C -0.310 176.614 176.870 0.091 0.000 1.022 153 L CA -0.584 54.286 54.840 0.049 0.000 0.854 153 L CB 1.115 43.182 42.059 0.013 0.000 1.226 153 L HN 0.778 nan 8.230 nan 0.000 0.429 154 A N 2.003 124.912 122.820 0.148 0.000 2.386 154 A HA 0.891 5.212 4.320 0.001 0.000 0.311 154 A C -0.208 177.585 177.584 0.349 0.000 1.068 154 A CA -0.510 51.636 52.037 0.182 0.000 0.743 154 A CB 1.833 20.864 19.000 0.052 0.000 1.258 154 A HN 0.576 nan 8.150 nan 0.000 0.429 155 T N -0.564 114.159 114.554 0.281 0.000 2.861 155 T HA 0.694 5.044 4.350 0.001 0.000 0.287 155 T C 0.823 175.710 174.700 0.312 0.000 1.003 155 T CA 0.366 62.642 62.100 0.295 0.000 0.977 155 T CB 1.146 70.104 68.868 0.150 0.000 0.996 155 T HN 2.578 nan 8.240 nan 0.000 0.448 156 G N 3.052 112.051 108.800 0.332 0.000 2.651 156 G HA2 -0.403 3.557 3.960 0.001 0.000 0.315 156 G HA3 -0.403 3.557 3.960 0.001 0.000 0.315 156 G C 1.190 176.307 174.900 0.361 0.000 1.258 156 G CA 1.627 46.898 45.100 0.284 0.000 1.002 156 G HN 1.983 nan 8.290 nan 0.000 0.551 157 T N -0.686 114.036 114.554 0.280 0.000 3.113 157 T HA 0.284 4.634 4.350 0.001 0.000 0.263 157 T C 2.309 177.171 174.700 0.270 0.000 1.143 157 T CA 1.413 63.681 62.100 0.279 0.000 1.090 157 T CB -0.290 68.751 68.868 0.289 0.000 0.922 157 T HN 1.675 nan 8.240 nan 0.000 0.521 158 G N 1.328 110.280 108.800 0.253 0.000 2.586 158 G HA2 -0.063 3.897 3.960 0.001 0.000 0.215 158 G HA3 -0.063 3.897 3.960 0.001 0.000 0.215 158 G C 1.208 176.147 174.900 0.065 0.000 1.128 158 G CA 0.338 45.543 45.100 0.175 0.000 0.774 158 G HN 0.543 nan 8.290 nan 0.000 0.543 159 I N 1.305 121.897 120.570 0.037 0.000 2.567 159 I HA -0.010 4.161 4.170 0.001 0.000 0.257 159 I C 2.781 178.791 176.117 -0.179 0.000 1.184 159 I CA 0.761 61.947 61.300 -0.190 0.000 1.451 159 I CB -0.158 37.674 38.000 -0.280 0.000 1.089 159 I HN 0.179 nan 8.210 nan 0.000 0.441 160 A N 1.951 124.727 122.820 -0.074 0.000 1.851 160 A HA -0.126 4.194 4.320 0.001 0.000 0.216 160 A C 0.140 177.522 177.584 -0.337 0.000 1.195 160 A CA 2.165 54.113 52.037 -0.149 0.000 0.622 160 A CB -2.281 16.698 19.000 -0.035 0.000 0.831 160 A HN 0.423 nan 8.150 nan 0.000 0.444 161 P HA -0.151 nan 4.420 nan 0.000 0.218 161 P C 1.397 177.994 177.300 -1.171 0.000 1.149 161 P CA 1.229 63.931 63.100 -0.664 0.000 0.817 161 P CB -0.274 31.168 31.700 -0.431 0.000 0.785 162 M N -0.276 118.918 119.600 -0.677 0.000 2.159 162 M HA -0.102 4.379 4.480 0.001 0.000 0.263 162 M C 2.398 178.409 176.300 -0.482 0.000 1.063 162 M CA 1.435 56.458 55.300 -0.462 0.000 1.110 162 M CB -1.827 30.647 32.600 -0.210 0.000 1.374 162 M HN -0.017 nan 8.290 nan 0.000 0.411 163 R N 0.577 120.712 120.500 -0.609 0.000 2.096 163 R HA -0.145 4.195 4.340 0.001 0.000 0.235 163 R C 2.291 178.143 176.300 -0.747 0.000 1.127 163 R CA 2.172 57.739 56.100 -0.888 0.000 0.968 163 R CB -0.267 29.268 30.300 -1.276 0.000 0.861 163 R HN 0.561 nan 8.270 nan 0.000 0.440 164 T N -1.560 112.603 114.554 -0.652 0.000 2.821 164 T HA -0.138 4.212 4.350 0.001 0.000 0.267 164 T C 1.653 176.199 174.700 -0.258 0.000 1.046 164 T CA 1.079 62.915 62.100 -0.441 0.000 1.139 164 T CB -0.415 68.202 68.868 -0.419 0.000 0.871 164 T HN 0.246 nan 8.240 nan 0.000 0.454 165 Y N 1.615 121.750 120.300 -0.275 0.000 2.133 165 Y HA 0.274 4.825 4.550 0.001 0.000 0.287 165 Y C 2.499 178.246 175.900 -0.254 0.000 1.134 165 Y CA -0.147 57.764 58.100 -0.314 0.000 1.133 165 Y CB -1.063 37.147 38.460 -0.416 0.000 0.987 165 Y HN 0.177 nan 8.280 nan 0.000 0.502 166 L N -1.991 119.235 121.223 0.005 0.000 2.093 166 L HA -0.212 4.129 4.340 0.001 0.000 0.208 166 L C 2.462 179.462 176.870 0.217 0.000 1.085 166 L CA 1.076 55.951 54.840 0.057 0.000 0.755 166 L CB -0.548 41.581 42.059 0.116 0.000 0.904 166 L HN 0.375 nan 8.230 nan 0.000 0.435 167 W N 0.458 121.656 121.300 -0.170 0.000 2.355 167 W HA -0.207 4.453 4.660 0.001 0.000 0.309 167 W C 2.860 179.318 176.519 -0.101 0.000 1.206 167 W CA 0.669 57.947 57.345 -0.111 0.000 1.284 167 W CB -0.139 29.253 29.460 -0.113 0.000 1.145 167 W HN 0.167 nan 8.180 nan 0.000 0.502 168 R N 0.395 120.966 120.500 0.118 0.000 2.096 168 R HA -0.191 4.149 4.340 0.001 0.000 0.235 168 R C 2.156 178.446 176.300 -0.016 0.000 1.127 168 R CA 1.772 57.895 56.100 0.040 0.000 0.968 168 R CB -0.472 29.802 30.300 -0.043 0.000 0.861 168 R HN 0.133 nan 8.270 nan 0.000 0.440 169 M N -1.087 118.370 119.600 -0.238 0.000 2.200 169 M HA -0.054 4.427 4.480 0.001 0.000 0.265 169 M C 0.846 176.680 176.300 -0.777 0.000 1.066 169 M CA 1.545 56.433 55.300 -0.686 0.000 1.127 169 M CB 0.211 31.890 32.600 -1.535 0.000 1.379 169 M HN 0.136 nan 8.290 nan 0.000 0.420 170 F N -1.258 118.560 119.950 -0.220 0.000 2.834 170 F HA 0.251 4.779 4.527 0.001 0.000 0.332 170 F C 0.548 176.245 175.800 -0.171 0.000 1.056 170 F CA -0.532 57.275 58.000 -0.322 0.000 1.178 170 F CB 0.209 38.960 39.000 -0.416 0.000 1.037 170 F HN -0.321 nan 8.300 nan 0.000 0.580 171 K N 1.945 122.322 120.400 -0.037 0.000 2.401 171 K HA 0.007 4.328 4.320 0.001 0.000 0.278 171 K C 0.564 177.164 176.600 0.001 0.000 1.018 171 K CA 0.179 56.412 56.287 -0.090 0.000 0.981 171 K CB 0.680 33.078 32.500 -0.170 0.000 0.933 171 K HN 0.041 nan 8.250 nan 0.000 0.477 172 D N 2.222 122.630 120.400 0.013 0.000 2.133 172 D HA -0.181 4.460 4.640 0.001 0.000 0.195 172 D C 1.514 177.822 176.300 0.014 0.000 0.997 172 D CA 1.720 55.741 54.000 0.034 0.000 0.840 172 D CB 0.168 40.981 40.800 0.021 0.000 0.947 172 D HN 0.648 nan 8.370 nan 0.000 0.452 173 A N 0.882 123.700 122.820 -0.004 0.000 2.014 173 A HA -0.132 4.189 4.320 0.001 0.000 0.218 173 A C 2.034 179.610 177.584 -0.014 0.000 1.163 173 A CA 0.996 53.026 52.037 -0.012 0.000 0.652 173 A CB -0.142 18.851 19.000 -0.012 0.000 0.808 173 A HN 0.035 nan 8.150 nan 0.000 0.449 174 E N 0.271 120.480 120.200 0.015 0.000 2.047 174 E HA -0.142 4.208 4.350 0.001 0.000 0.191 174 E C 2.192 178.817 176.600 0.042 0.000 0.987 174 E CA 0.859 57.289 56.400 0.050 0.000 0.799 174 E CB -0.346 29.407 29.700 0.087 0.000 0.752 174 E HN 0.583 nan 8.360 nan 0.000 0.449 175 R N 0.471 120.992 120.500 0.034 0.000 2.105 175 R HA -0.071 4.269 4.340 0.001 0.000 0.239 175 R C 2.245 178.559 176.300 0.024 0.000 1.135 175 R CA 1.169 57.290 56.100 0.035 0.000 0.967 175 R CB -0.277 30.049 30.300 0.044 0.000 0.861 175 R HN 0.077 nan 8.270 nan 0.000 0.442 176 A N 0.781 123.605 122.820 0.007 0.000 2.014 176 A HA 0.034 4.354 4.320 0.001 0.000 0.218 176 A C 2.150 179.718 177.584 -0.027 0.000 1.163 176 A CA 1.409 53.441 52.037 -0.007 0.000 0.652 176 A CB -0.161 18.831 19.000 -0.014 0.000 0.808 176 A HN 0.364 nan 8.150 nan 0.000 0.449 177 A N -0.635 122.153 122.820 -0.053 0.000 2.147 177 A HA 0.144 4.464 4.320 0.001 0.000 0.211 177 A C 0.466 178.024 177.584 -0.043 0.000 1.160 177 A CA 0.153 52.118 52.037 -0.119 0.000 0.781 177 A CB 0.041 18.851 19.000 -0.317 0.000 0.842 177 A HN 0.391 nan 8.150 nan 0.000 0.475 178 N N 0.318 119.038 118.700 0.034 0.000 2.976 178 N HA 0.257 4.997 4.740 0.001 0.000 0.255 178 N C -2.529 173.030 175.510 0.082 0.000 1.312 178 N CA -1.358 51.750 53.050 0.097 0.000 0.897 178 N CB 1.042 39.630 38.487 0.169 0.000 1.184 178 N HN 0.040 nan 8.380 nan 0.000 0.497 179 P HA -0.123 nan 4.420 nan 0.000 0.218 179 P C 0.966 178.297 177.300 0.051 0.000 1.148 179 P CA 1.290 64.414 63.100 0.039 0.000 0.822 179 P CB 0.535 32.250 31.700 0.026 0.000 0.784 180 E N -2.338 117.908 120.200 0.077 0.000 2.371 180 E HA -0.076 4.274 4.350 0.001 0.000 0.194 180 E C 0.100 176.794 176.600 0.157 0.000 1.012 180 E CA 0.551 57.005 56.400 0.091 0.000 0.860 180 E CB -0.157 29.592 29.700 0.082 0.000 0.811 180 E HN 0.366 nan 8.360 nan 0.000 0.502 181 Y N 2.105 122.408 120.300 0.006 0.000 2.646 181 Y HA 0.168 4.719 4.550 0.001 0.000 0.334 181 Y C -0.713 175.192 175.900 0.008 0.000 1.004 181 Y CA -0.752 57.351 58.100 0.006 0.000 1.301 181 Y CB 0.509 38.966 38.460 -0.005 0.000 1.093 181 Y HN -0.261 nan 8.280 nan 0.000 0.530 182 Q N 6.337 125.994 119.800 -0.238 0.000 2.506 182 Q HA 0.148 4.488 4.340 0.001 0.000 0.242 182 Q C -0.889 174.905 176.000 -0.344 0.000 1.060 182 Q CA -0.657 55.014 55.803 -0.220 0.000 0.826 182 Q CB 1.077 29.757 28.738 -0.097 0.000 1.169 182 Q HN 0.702 nan 8.270 nan 0.000 0.521 183 F N 3.265 122.825 119.950 -0.650 0.000 2.578 183 F HA -0.048 4.479 4.527 0.001 0.000 0.376 183 F C 1.079 176.702 175.800 -0.294 0.000 1.085 183 F CA 0.744 58.366 58.000 -0.631 0.000 1.260 183 F CB 0.554 39.111 39.000 -0.737 0.000 1.095 183 F HN 0.370 nan 8.300 nan 0.000 0.573 184 K N 3.449 123.293 120.400 -0.926 0.000 2.553 184 K HA 0.381 4.702 4.320 0.001 0.000 0.205 184 K C 0.642 176.846 176.600 -0.660 0.000 1.168 184 K CA -0.042 55.908 56.287 -0.561 0.000 1.043 184 K CB 0.174 32.507 32.500 -0.279 0.000 0.967 184 K HN 0.658 nan 8.250 nan 0.000 0.585 185 G N 1.148 109.122 108.800 -1.377 0.000 2.504 185 G HA2 0.303 4.264 3.960 0.001 0.000 0.257 185 G HA3 0.303 4.264 3.960 0.001 0.000 0.257 185 G C -1.176 173.701 174.900 -0.039 0.000 1.451 185 G CA -0.506 44.215 45.100 -0.632 0.000 1.059 185 G HN 0.198 nan 8.290 nan 0.000 0.550 186 F N 0.870 120.945 119.950 0.208 0.000 2.529 186 F HA 0.601 5.129 4.527 0.001 0.000 0.320 186 F C 0.068 176.183 175.800 0.525 0.000 1.118 186 F CA -1.197 57.026 58.000 0.373 0.000 0.915 186 F CB 2.067 41.189 39.000 0.203 0.000 1.161 186 F HN 0.517 nan 8.300 nan 0.000 0.445 187 S N 4.862 120.471 115.700 -0.152 0.000 2.536 187 S HA 0.662 5.132 4.470 0.001 0.000 0.298 187 S C -1.874 172.514 174.600 -0.353 0.000 1.083 187 S CA -0.597 57.547 58.200 -0.094 0.000 0.995 187 S CB 1.968 65.269 63.200 0.169 0.000 1.058 187 S HN 0.775 nan 8.310 nan 0.000 0.488 188 W N 3.876 124.999 121.300 -0.294 0.000 2.687 188 W HA 0.548 5.209 4.660 0.001 0.000 0.328 188 W C -2.187 174.318 176.519 -0.022 0.000 1.012 188 W CA -1.822 55.366 57.345 -0.262 0.000 1.262 188 W CB 1.295 30.649 29.460 -0.176 0.000 1.331 188 W HN 0.734 nan 8.180 nan 0.000 0.433 189 L N 7.365 128.812 121.223 0.373 0.000 2.264 189 L HA 0.613 4.953 4.340 0.001 0.000 0.289 189 L C -1.092 175.889 176.870 0.184 0.000 1.044 189 L CA -0.408 54.590 54.840 0.264 0.000 0.807 189 L CB 1.250 43.537 42.059 0.380 0.000 1.192 189 L HN 0.089 nan 8.230 nan 0.000 0.425 190 V N 6.375 126.321 119.914 0.054 0.000 2.350 190 V HA 0.398 4.518 4.120 0.001 0.000 0.276 190 V C -0.594 175.665 176.094 0.274 0.000 1.028 190 V CA -0.406 61.949 62.300 0.091 0.000 0.860 190 V CB 0.896 32.666 31.823 -0.089 0.000 0.990 190 V HN 0.610 nan 8.190 nan 0.000 0.453 191 F N 4.016 124.072 119.950 0.176 0.000 2.499 191 F HA 0.813 5.340 4.527 0.001 0.000 0.333 191 F C 0.363 176.299 175.800 0.226 0.000 1.138 191 F CA -1.563 56.573 58.000 0.226 0.000 0.945 191 F CB 1.693 40.892 39.000 0.331 0.000 1.181 191 F HN 0.520 nan 8.300 nan 0.000 0.435 192 G N 5.623 114.569 108.800 0.243 0.000 2.370 192 G HA2 0.600 4.560 3.960 0.001 0.000 0.317 192 G HA3 0.600 4.560 3.960 0.001 0.000 0.317 192 G C -1.421 173.392 174.900 -0.145 0.000 1.162 192 G CA -0.519 44.605 45.100 0.040 0.000 0.922 192 G HN 0.912 nan 8.290 nan 0.000 0.454 193 V N 0.295 120.064 119.914 -0.242 0.000 3.181 193 V HA 0.741 4.861 4.120 0.001 0.000 0.308 193 V C -2.218 173.795 176.094 -0.136 0.000 1.214 193 V CA -2.033 60.127 62.300 -0.232 0.000 1.053 193 V CB 2.248 33.811 31.823 -0.434 0.000 1.069 193 V HN 0.391 nan 8.190 nan 0.000 0.441 194 P HA 0.100 nan 4.420 nan 0.000 0.221 194 P C 0.546 177.793 177.300 -0.089 0.000 1.155 194 P CA 1.552 64.617 63.100 -0.059 0.000 0.812 194 P CB 0.198 31.891 31.700 -0.011 0.000 0.801 195 T N -5.811 108.674 114.554 -0.114 0.000 2.841 195 T HA 0.368 4.718 4.350 0.001 0.000 0.296 195 T C 0.927 175.529 174.700 -0.163 0.000 1.166 195 T CA -0.341 61.691 62.100 -0.113 0.000 1.007 195 T CB 1.054 69.877 68.868 -0.075 0.000 1.253 195 T HN -0.319 nan 8.240 nan 0.000 0.511 196 T N 1.850 116.315 114.554 -0.149 0.000 2.821 196 T HA 0.060 4.411 4.350 0.001 0.000 0.267 196 T C -1.078 173.537 174.700 -0.142 0.000 1.046 196 T CA 1.637 63.629 62.100 -0.180 0.000 1.139 196 T CB -1.345 67.448 68.868 -0.125 0.000 0.871 196 T HN 0.534 nan 8.240 nan 0.000 0.454 197 P HA -0.034 nan 4.420 nan 0.000 0.217 197 P C 0.747 177.996 177.300 -0.086 0.000 1.148 197 P CA 1.071 64.126 63.100 -0.074 0.000 0.828 197 P CB -0.200 31.468 31.700 -0.053 0.000 0.783 198 N N -1.175 117.459 118.700 -0.110 0.000 2.461 198 N HA 0.061 4.801 4.740 0.001 0.000 0.188 198 N C 0.152 175.564 175.510 -0.163 0.000 1.134 198 N CA -0.028 52.953 53.050 -0.115 0.000 0.878 198 N CB -0.460 37.960 38.487 -0.112 0.000 0.972 198 N HN 0.144 nan 8.380 nan 0.000 0.456 199 I N 2.316 122.769 120.570 -0.195 0.000 2.460 199 I HA -0.019 4.152 4.170 0.001 0.000 0.297 199 I C -0.148 176.004 176.117 0.059 0.000 1.139 199 I CA -0.093 61.100 61.300 -0.178 0.000 1.340 199 I CB -0.125 37.711 38.000 -0.274 0.000 1.444 199 I HN -0.006 nan 8.210 nan 0.000 0.557 200 L N 7.820 129.157 121.223 0.191 0.000 2.513 200 L HA -0.018 4.323 4.340 0.001 0.000 0.272 200 L C 0.190 177.159 176.870 0.165 0.000 1.187 200 L CA -0.133 54.728 54.840 0.035 0.000 0.895 200 L CB -0.468 41.627 42.059 0.060 0.000 1.147 200 L HN 0.593 nan 8.230 nan 0.000 0.483 201 Y N 0.786 121.196 120.300 0.184 0.000 4.177 201 Y HA -0.329 4.222 4.550 0.001 0.000 0.227 201 Y C 1.710 177.766 175.900 0.259 0.000 1.154 201 Y CA 0.998 59.218 58.100 0.201 0.000 1.887 201 Y CB -1.874 36.705 38.460 0.199 0.000 1.594 201 Y HN 0.644 nan 8.280 nan 0.000 0.668 202 K N 0.745 121.324 120.400 0.299 0.000 2.034 202 K HA -0.296 4.025 4.320 0.001 0.000 0.214 202 K C 1.534 178.297 176.600 0.272 0.000 1.051 202 K CA 2.379 58.840 56.287 0.291 0.000 0.931 202 K CB -0.014 32.575 32.500 0.148 0.000 0.715 202 K HN 0.489 nan 8.250 nan 0.000 0.446 203 E N 0.593 120.913 120.200 0.200 0.000 2.077 203 E HA -0.161 4.190 4.350 0.001 0.000 0.193 203 E C 1.885 178.575 176.600 0.150 0.000 0.989 203 E CA 1.634 58.124 56.400 0.151 0.000 0.800 203 E CB 0.032 29.796 29.700 0.106 0.000 0.746 203 E HN 0.429 nan 8.360 nan 0.000 0.452 204 E N -0.121 120.194 120.200 0.191 0.000 2.158 204 E HA -0.058 4.292 4.350 0.001 0.000 0.191 204 E C 2.028 178.691 176.600 0.105 0.000 0.982 204 E CA 0.398 56.857 56.400 0.099 0.000 0.823 204 E CB -0.002 29.774 29.700 0.127 0.000 0.766 204 E HN 0.199 nan 8.360 nan 0.000 0.468 205 L N 0.949 122.347 121.223 0.291 0.000 2.046 205 L HA -0.190 4.151 4.340 0.001 0.000 0.208 205 L C 2.210 179.276 176.870 0.327 0.000 1.077 205 L CA 1.269 56.317 54.840 0.347 0.000 0.747 205 L CB -0.254 42.098 42.059 0.488 0.000 0.896 205 L HN 0.124 nan 8.230 nan 0.000 0.432 206 E N -0.463 119.897 120.200 0.266 0.000 2.216 206 E HA -0.216 4.135 4.350 0.001 0.000 0.192 206 E C 1.980 178.653 176.600 0.122 0.000 0.988 206 E CA 0.552 57.071 56.400 0.198 0.000 0.834 206 E CB 0.085 29.901 29.700 0.192 0.000 0.772 206 E HN 0.446 nan 8.360 nan 0.000 0.479 207 E N 1.066 121.317 120.200 0.085 0.000 2.072 207 E HA -0.180 4.170 4.350 0.001 0.000 0.191 207 E C 2.056 178.661 176.600 0.008 0.000 0.985 207 E CA 0.737 57.151 56.400 0.024 0.000 0.801 207 E CB 0.043 29.737 29.700 -0.011 0.000 0.750 207 E HN 0.219 nan 8.360 nan 0.000 0.452 208 I N 1.019 121.589 120.570 -0.001 0.000 2.226 208 I HA -0.279 3.891 4.170 0.001 0.000 0.245 208 I C 2.847 179.004 176.117 0.068 0.000 1.100 208 I CA 1.158 62.424 61.300 -0.056 0.000 1.374 208 I CB -0.318 37.501 38.000 -0.301 0.000 1.057 208 I HN 0.261 nan 8.210 nan 0.000 0.413 209 Q N 0.498 120.452 119.800 0.257 0.000 2.124 209 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 209 Q C 2.195 178.232 176.000 0.063 0.000 0.977 209 Q CA 1.279 57.217 55.803 0.225 0.000 0.850 209 Q CB 0.115 28.914 28.738 0.102 0.000 0.901 209 Q HN 0.483 nan 8.270 nan 0.000 0.429 210 Q N 0.431 120.250 119.800 0.033 0.000 2.123 210 Q HA -0.092 4.248 4.340 0.001 0.000 0.199 210 Q C 1.790 177.750 176.000 -0.066 0.000 0.966 210 Q CA 1.191 56.986 55.803 -0.014 0.000 0.845 210 Q CB 0.038 28.769 28.738 -0.011 0.000 0.907 210 Q HN 0.369 nan 8.270 nan 0.000 0.439 211 K N -0.706 119.632 120.400 -0.104 0.000 2.167 211 K HA -0.066 4.255 4.320 0.001 0.000 0.203 211 K C 0.169 176.488 176.600 -0.469 0.000 1.052 211 K CA 0.719 56.827 56.287 -0.298 0.000 0.956 211 K CB 0.267 32.555 32.500 -0.352 0.000 0.735 211 K HN 0.113 nan 8.250 nan 0.000 0.451 212 Y N 0.352 120.599 120.300 -0.089 0.000 2.495 212 Y HA 0.178 4.728 4.550 0.001 0.000 0.362 212 Y C -1.956 173.934 175.900 -0.017 0.000 0.956 212 Y CA -2.215 55.841 58.100 -0.073 0.000 1.127 212 Y CB 0.937 39.243 38.460 -0.257 0.000 1.173 212 Y HN 0.035 nan 8.280 nan 0.000 0.639 213 P HA -0.129 nan 4.420 nan 0.000 0.220 213 P C 0.470 177.831 177.300 0.101 0.000 1.148 213 P CA 1.527 64.660 63.100 0.055 0.000 0.803 213 P CB 0.628 32.330 31.700 0.003 0.000 0.782 214 D N -0.635 119.851 120.400 0.143 0.000 2.333 214 D HA 0.002 4.643 4.640 0.001 0.000 0.208 214 D C 1.012 177.512 176.300 0.333 0.000 0.984 214 D CA 0.658 54.753 54.000 0.159 0.000 0.873 214 D CB -0.199 40.663 40.800 0.105 0.000 0.935 214 D HN 0.312 nan 8.370 nan 0.000 0.521 215 N N -0.905 118.043 118.700 0.413 0.000 2.197 215 N HA 0.080 4.821 4.740 0.001 0.000 0.201 215 N C -0.590 175.254 175.510 0.556 0.000 1.148 215 N CA -0.144 53.250 53.050 0.573 0.000 0.883 215 N CB 0.950 39.807 38.487 0.617 0.000 1.012 215 N HN -0.063 nan 8.380 nan 0.000 0.507 216 F N 1.301 121.318 119.950 0.112 0.000 2.573 216 F HA 0.473 5.001 4.527 0.001 0.000 0.316 216 F C -1.107 174.649 175.800 -0.075 0.000 1.148 216 F CA -1.285 56.650 58.000 -0.107 0.000 0.940 216 F CB 1.263 40.055 39.000 -0.346 0.000 1.214 216 F HN -0.305 nan 8.300 nan 0.000 0.448 217 R N 5.915 125.953 120.500 -0.770 0.000 2.514 217 R HA 0.764 5.104 4.340 0.001 0.000 0.301 217 R C -2.178 173.531 176.300 -0.984 0.000 0.962 217 R CA -0.878 54.751 56.100 -0.785 0.000 0.882 217 R CB 1.627 31.490 30.300 -0.729 0.000 1.143 217 R HN 0.714 nan 8.270 nan 0.000 0.452 218 L N 3.171 123.948 121.223 -0.743 0.000 2.349 218 L HA 0.524 4.865 4.340 0.001 0.000 0.278 218 L C -1.417 175.276 176.870 -0.296 0.000 0.996 218 L CA 0.151 54.692 54.840 -0.499 0.000 0.825 218 L CB 2.288 44.064 42.059 -0.472 0.000 1.243 218 L HN 0.671 nan 8.230 nan 0.000 0.412 219 T N 4.519 119.020 114.554 -0.089 0.000 2.841 219 T HA 0.544 4.895 4.350 0.001 0.000 0.285 219 T C -1.126 173.592 174.700 0.030 0.000 0.991 219 T CA -0.198 61.894 62.100 -0.013 0.000 0.966 219 T CB 0.699 69.705 68.868 0.230 0.000 0.962 219 T HN 0.247 nan 8.240 nan 0.000 0.438 220 Y N 1.091 121.486 120.300 0.158 0.000 2.419 220 Y HA 0.668 5.219 4.550 0.001 0.000 0.328 220 Y C 0.338 176.288 175.900 0.084 0.000 1.162 220 Y CA -1.712 56.459 58.100 0.118 0.000 1.174 220 Y CB 1.279 39.780 38.460 0.068 0.000 1.228 220 Y HN 0.744 nan 8.280 nan 0.000 0.473 221 A N 3.961 126.913 122.820 0.221 0.000 2.363 221 A HA 0.699 5.020 4.320 0.001 0.000 0.296 221 A C -1.034 176.548 177.584 -0.003 0.000 1.237 221 A CA -0.544 51.552 52.037 0.098 0.000 0.773 221 A CB -0.411 18.650 19.000 0.102 0.000 1.153 221 A HN 0.717 nan 8.150 nan 0.000 0.473 222 I N 3.228 123.773 120.570 -0.042 0.000 2.371 222 I HA 0.142 4.312 4.170 0.001 0.000 0.282 222 I C 1.480 177.509 176.117 -0.147 0.000 1.031 222 I CA -0.368 60.869 61.300 -0.106 0.000 1.180 222 I CB 1.683 39.623 38.000 -0.100 0.000 1.336 222 I HN 0.736 nan 8.210 nan 0.000 0.467 223 S N 5.250 120.827 115.700 -0.205 0.000 2.402 223 S HA -0.077 4.393 4.470 0.001 0.000 0.229 223 S C 1.720 176.207 174.600 -0.190 0.000 1.021 223 S CA 0.591 58.593 58.200 -0.330 0.000 0.974 223 S CB -0.044 62.889 63.200 -0.446 0.000 0.800 223 S HN 0.572 nan 8.310 nan 0.000 0.484 224 R N 1.169 121.602 120.500 -0.112 0.000 2.313 224 R HA 0.283 4.623 4.340 0.001 0.000 0.199 224 R C 0.887 177.150 176.300 -0.061 0.000 0.958 224 R CA 0.537 56.596 56.100 -0.069 0.000 1.047 224 R CB -0.377 29.896 30.300 -0.045 0.000 0.955 224 R HN 0.682 nan 8.270 nan 0.000 0.481 225 E N -0.274 119.883 120.200 -0.071 0.000 2.572 225 E HA 0.120 4.471 4.350 0.001 0.000 0.220 225 E C -0.287 176.288 176.600 -0.042 0.000 0.945 225 E CA 0.057 56.428 56.400 -0.049 0.000 1.070 225 E CB 0.902 30.573 29.700 -0.047 0.000 1.090 225 E HN 0.175 nan 8.360 nan 0.000 0.506 226 Q N 0.649 120.413 119.800 -0.061 0.000 2.359 226 Q HA 0.390 4.731 4.340 0.001 0.000 0.274 226 Q C -1.040 174.918 176.000 -0.069 0.000 1.074 226 Q CA -0.930 54.845 55.803 -0.047 0.000 0.810 226 Q CB 2.228 30.948 28.738 -0.031 0.000 1.342 226 Q HN -0.220 nan 8.270 nan 0.000 0.427 227 K N 1.878 122.253 120.400 -0.043 0.000 2.207 227 K HA 0.343 4.663 4.320 0.001 0.000 0.255 227 K C -0.351 176.234 176.600 -0.025 0.000 0.941 227 K CA -0.753 55.510 56.287 -0.041 0.000 0.825 227 K CB 1.301 33.788 32.500 -0.022 0.000 1.119 227 K HN 0.711 nan 8.250 nan 0.000 0.430 228 N N 1.109 119.796 118.700 -0.022 0.000 2.317 228 N HA 0.152 4.893 4.740 0.001 0.000 0.245 228 N C -2.057 173.455 175.510 0.004 0.000 1.294 228 N CA -1.115 51.935 53.050 -0.001 0.000 0.924 228 N CB -0.206 38.290 38.487 0.016 0.000 1.186 228 N HN 0.128 nan 8.380 nan 0.000 0.495 229 P HA -0.057 nan 4.420 nan 0.000 0.225 229 P C 0.398 177.702 177.300 0.007 0.000 1.148 229 P CA 1.195 64.297 63.100 0.004 0.000 0.779 229 P CB 0.162 31.863 31.700 -0.000 0.000 0.780 230 Q N -1.870 117.937 119.800 0.012 0.000 2.425 230 Q HA 0.288 4.628 4.340 0.001 0.000 0.204 230 Q C 1.483 177.492 176.000 0.015 0.000 0.933 230 Q CA 0.851 56.663 55.803 0.014 0.000 0.939 230 Q CB -0.387 28.364 28.738 0.021 0.000 1.044 230 Q HN 0.196 nan 8.270 nan 0.000 0.513 231 G N -1.007 107.800 108.800 0.011 0.000 2.176 231 G HA2 -0.198 3.762 3.960 0.001 0.000 0.232 231 G HA3 -0.198 3.762 3.960 0.001 0.000 0.232 231 G C 0.418 175.324 174.900 0.011 0.000 0.986 231 G CA -0.374 44.731 45.100 0.009 0.000 0.643 231 G HN 0.581 nan 8.290 nan 0.000 0.522 232 G N -0.450 108.363 108.800 0.021 0.000 2.562 232 G HA2 0.565 4.525 3.960 0.001 0.000 0.275 232 G HA3 0.565 4.525 3.960 0.001 0.000 0.275 232 G C 0.301 175.195 174.900 -0.010 0.000 1.196 232 G CA -0.641 44.480 45.100 0.035 0.000 0.908 232 G HN 0.488 nan 8.290 nan 0.000 0.524 233 R N -0.628 119.852 120.500 -0.034 0.000 2.623 233 R HA 0.077 4.417 4.340 0.001 0.000 0.271 233 R C 0.239 176.295 176.300 -0.407 0.000 1.043 233 R CA -0.266 55.701 56.100 -0.221 0.000 1.083 233 R CB 0.460 30.590 30.300 -0.284 0.000 0.974 233 R HN 0.438 nan 8.270 nan 0.000 0.436 234 M N 3.402 122.764 119.600 -0.398 0.000 2.184 234 M HA 0.137 4.617 4.480 0.001 0.000 0.351 234 M C -1.519 174.460 176.300 -0.535 0.000 1.395 234 M CA 0.606 55.721 55.300 -0.308 0.000 1.117 234 M CB 0.220 32.735 32.600 -0.142 0.000 1.708 234 M HN 0.348 nan 8.290 nan 0.000 0.468 235 Y N 3.326 123.648 120.300 0.036 0.000 2.659 235 Y HA 0.403 4.953 4.550 0.000 0.000 0.333 235 Y C 0.957 176.889 175.900 0.054 0.000 1.064 235 Y CA -0.892 57.230 58.100 0.038 0.000 1.141 235 Y CB 0.757 39.236 38.460 0.030 0.000 1.316 235 Y HN 0.686 nan 8.280 nan 0.000 0.509 236 I N 0.984 121.702 120.570 0.247 0.000 2.335 236 I HA -0.306 3.864 4.170 0.001 0.000 0.251 236 I C 2.069 178.268 176.117 0.136 0.000 1.129 236 I CA 1.546 62.948 61.300 0.169 0.000 1.402 236 I CB -0.073 38.023 38.000 0.160 0.000 1.069 236 I HN 0.759 nan 8.210 nan 0.000 0.424 237 Q N -0.003 119.882 119.800 0.142 0.000 2.167 237 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 237 Q C 1.328 177.384 176.000 0.093 0.000 0.970 237 Q CA 1.532 57.397 55.803 0.103 0.000 0.855 237 Q CB -0.736 28.055 28.738 0.088 0.000 0.911 237 Q HN 0.561 nan 8.270 nan 0.000 0.438 238 D N 0.927 121.398 120.400 0.118 0.000 2.117 238 D HA -0.093 4.548 4.640 0.001 0.000 0.198 238 D C 2.015 178.360 176.300 0.075 0.000 0.982 238 D CA 0.757 54.809 54.000 0.086 0.000 0.828 238 D CB 0.019 40.870 40.800 0.086 0.000 0.967 238 D HN 0.179 nan 8.370 nan 0.000 0.464 239 R N 0.710 121.276 120.500 0.109 0.000 2.115 239 R HA -0.016 4.324 4.340 0.001 0.000 0.226 239 R C 2.430 178.836 176.300 0.177 0.000 1.100 239 R CA 0.260 56.460 56.100 0.166 0.000 0.980 239 R CB -0.840 29.578 30.300 0.196 0.000 0.875 239 R HN 0.153 nan 8.270 nan 0.000 0.445 240 V N 1.190 121.158 119.914 0.089 0.000 2.427 240 V HA -0.171 3.949 4.120 0.001 0.000 0.248 240 V C 2.498 178.612 176.094 0.032 0.000 1.051 240 V CA 1.714 64.037 62.300 0.038 0.000 1.048 240 V CB -0.733 31.099 31.823 0.015 0.000 0.666 240 V HN 0.275 nan 8.190 nan 0.000 0.456 241 A N -0.323 122.511 122.820 0.024 0.000 1.898 241 A HA -0.253 4.067 4.320 0.001 0.000 0.216 241 A C 2.295 179.864 177.584 -0.025 0.000 1.181 241 A CA 1.841 53.876 52.037 -0.003 0.000 0.620 241 A CB -0.494 18.507 19.000 0.002 0.000 0.819 241 A HN 0.595 nan 8.150 nan 0.000 0.442 242 E N -0.799 119.368 120.200 -0.056 0.000 2.110 242 E HA -0.230 4.121 4.350 0.001 0.000 0.193 242 E C 0.613 177.037 176.600 -0.293 0.000 0.988 242 E CA 1.296 57.579 56.400 -0.195 0.000 0.804 242 E CB -0.099 29.434 29.700 -0.279 0.000 0.745 242 E HN 0.844 nan 8.360 nan 0.000 0.458 243 H N -1.443 117.677 119.070 0.083 0.000 2.469 243 H HA 0.350 4.907 4.556 0.001 0.000 0.286 243 H C 1.026 176.408 175.328 0.090 0.000 1.106 243 H CA 0.211 56.344 56.048 0.142 0.000 1.055 243 H CB 1.007 30.908 29.762 0.232 0.000 1.618 243 H HN 0.200 nan 8.280 nan 0.000 0.559 244 A N 0.476 123.356 122.820 0.100 0.000 1.902 244 A HA -0.196 4.124 4.320 0.001 0.000 0.217 244 A C 1.723 179.376 177.584 0.116 0.000 1.181 244 A CA 1.903 53.972 52.037 0.054 0.000 0.623 244 A CB -0.074 18.915 19.000 -0.020 0.000 0.818 244 A HN 0.310 nan 8.150 nan 0.000 0.443 245 D N -0.483 119.998 120.400 0.135 0.000 2.117 245 D HA -0.126 4.514 4.640 0.001 0.000 0.198 245 D C 2.202 178.636 176.300 0.224 0.000 0.982 245 D CA 1.408 55.519 54.000 0.184 0.000 0.828 245 D CB -0.443 40.438 40.800 0.135 0.000 0.967 245 D HN 0.621 nan 8.370 nan 0.000 0.464 246 Q N -0.029 119.921 119.800 0.251 0.000 2.084 246 Q HA -0.069 4.271 4.340 0.001 0.000 0.202 246 Q C 2.424 178.622 176.000 0.330 0.000 0.978 246 Q CA 0.787 56.776 55.803 0.309 0.000 0.844 246 Q CB -0.033 28.990 28.738 0.476 0.000 0.898 246 Q HN 0.291 nan 8.270 nan 0.000 0.426 247 L N -0.568 120.822 121.223 0.278 0.000 2.072 247 L HA -0.122 4.218 4.340 0.001 0.000 0.205 247 L C 2.258 179.233 176.870 0.174 0.000 1.079 247 L CA 0.767 55.719 54.840 0.186 0.000 0.752 247 L CB -0.515 41.556 42.059 0.020 0.000 0.906 247 L HN 0.501 nan 8.230 nan 0.000 0.436 248 W N 1.287 122.573 121.300 -0.023 0.000 2.363 248 W HA -0.227 4.434 4.660 0.001 0.000 0.296 248 W C 2.117 178.635 176.519 -0.000 0.000 1.212 248 W CA 1.363 58.658 57.345 -0.084 0.000 1.260 248 W CB -0.040 29.331 29.460 -0.148 0.000 1.131 248 W HN 0.266 nan 8.180 nan 0.000 0.530 249 Q N 0.591 120.285 119.800 -0.175 0.000 2.124 249 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 249 Q C 2.434 178.335 176.000 -0.164 0.000 0.977 249 Q CA 1.927 57.584 55.803 -0.244 0.000 0.850 249 Q CB -0.448 28.267 28.738 -0.039 0.000 0.901 249 Q HN 0.372 nan 8.270 nan 0.000 0.429 250 L N 0.001 121.224 121.223 -0.001 0.000 2.072 250 L HA -0.147 4.194 4.340 0.001 0.000 0.205 250 L C 2.211 179.116 176.870 0.057 0.000 1.079 250 L CA 0.842 55.738 54.840 0.093 0.000 0.752 250 L CB -0.303 41.917 42.059 0.269 0.000 0.906 250 L HN 0.250 nan 8.230 nan 0.000 0.436 251 I N -0.143 120.441 120.570 0.023 0.000 2.454 251 I HA -0.277 3.893 4.170 0.001 0.000 0.254 251 I C 2.353 178.458 176.117 -0.021 0.000 1.156 251 I CA 1.186 62.542 61.300 0.094 0.000 1.433 251 I CB -0.232 37.896 38.000 0.214 0.000 1.082 251 I HN 0.230 nan 8.210 nan 0.000 0.432 252 K N 0.323 120.520 120.400 -0.337 0.000 2.283 252 K HA -0.116 4.204 4.320 0.001 0.000 0.202 252 K C 0.949 177.524 176.600 -0.042 0.000 1.048 252 K CA 0.267 56.365 56.287 -0.315 0.000 0.948 252 K CB -0.312 31.858 32.500 -0.549 0.000 0.742 252 K HN 0.243 nan 8.250 nan 0.000 0.458 253 N N 2.250 120.946 118.700 -0.007 0.000 2.483 253 N HA -0.083 4.657 4.740 0.001 0.000 0.264 253 N C 0.902 176.460 175.510 0.081 0.000 1.197 253 N CA 0.319 53.397 53.050 0.046 0.000 0.927 253 N CB 1.113 39.643 38.487 0.071 0.000 1.065 253 N HN 0.196 nan 8.380 nan 0.000 0.461 254 Q N 2.887 122.728 119.800 0.068 0.000 2.297 254 Q HA -0.106 4.235 4.340 0.001 0.000 0.208 254 Q C 0.242 176.292 176.000 0.082 0.000 0.981 254 Q CA 1.262 57.102 55.803 0.062 0.000 0.876 254 Q CB 0.054 28.821 28.738 0.048 0.000 0.921 254 Q HN 0.470 nan 8.270 nan 0.000 0.446 255 K N 0.644 121.115 120.400 0.118 0.000 2.358 255 K HA 0.169 4.489 4.320 0.001 0.000 0.197 255 K C -0.159 176.608 176.600 0.277 0.000 1.025 255 K CA 0.097 56.494 56.287 0.183 0.000 1.104 255 K CB 0.926 33.519 32.500 0.154 0.000 0.855 255 K HN 0.085 nan 8.250 nan 0.000 0.531 256 T N 1.679 116.368 114.554 0.225 0.000 2.832 256 T HA 0.180 4.530 4.350 0.001 0.000 0.296 256 T C -0.536 174.320 174.700 0.261 0.000 0.968 256 T CA -0.017 62.252 62.100 0.282 0.000 1.107 256 T CB 0.502 69.511 68.868 0.235 0.000 0.916 256 T HN 0.105 nan 8.240 nan 0.000 0.517 257 H N 0.745 119.945 119.070 0.218 0.000 2.524 257 H HA 0.569 5.126 4.556 0.001 0.000 0.353 257 H C -0.000 175.399 175.328 0.119 0.000 1.136 257 H CA -0.330 55.824 56.048 0.176 0.000 1.193 257 H CB 1.491 31.381 29.762 0.212 0.000 1.558 257 H HN 0.488 nan 8.280 nan 0.000 0.515 258 T N 2.663 117.242 114.554 0.041 0.000 2.863 258 T HA 0.439 4.789 4.350 0.001 0.000 0.285 258 T C -1.192 173.212 174.700 -0.494 0.000 1.009 258 T CA -0.686 61.334 62.100 -0.134 0.000 0.989 258 T CB 0.618 69.339 68.868 -0.245 0.000 1.004 258 T HN 0.334 nan 8.240 nan 0.000 0.455 259 Y N 1.471 121.676 120.300 -0.159 0.000 2.391 259 Y HA 0.650 5.201 4.550 0.001 0.000 0.341 259 Y C -0.150 175.664 175.900 -0.143 0.000 0.965 259 Y CA -1.162 56.865 58.100 -0.121 0.000 1.067 259 Y CB 1.363 39.805 38.460 -0.030 0.000 1.199 259 Y HN 0.455 nan 8.280 nan 0.000 0.450 260 I N 3.392 123.940 120.570 -0.036 0.000 2.466 260 I HA 0.503 4.673 4.170 0.001 0.000 0.289 260 I C -1.109 175.038 176.117 0.051 0.000 1.026 260 I CA -0.598 60.691 61.300 -0.019 0.000 1.078 260 I CB 1.626 39.579 38.000 -0.078 0.000 1.249 260 I HN 0.612 nan 8.210 nan 0.000 0.429 261 C N 4.928 124.266 119.300 0.062 0.000 2.782 261 C HA 0.966 5.426 4.460 0.001 0.000 0.328 261 C C 0.017 175.013 174.990 0.011 0.000 1.145 261 C CA 0.282 59.338 59.018 0.063 0.000 1.358 261 C CB 0.713 28.521 27.740 0.113 0.000 1.841 261 C HN 1.097 nan 8.230 nan 0.000 0.477 262 G N 3.730 112.439 108.800 -0.150 0.000 2.362 262 G HA2 0.258 4.219 3.960 0.001 0.000 0.288 262 G HA3 0.258 4.219 3.960 0.001 0.000 0.288 262 G C -1.648 172.837 174.900 -0.692 0.000 1.305 262 G CA -0.922 44.004 45.100 -0.289 0.000 0.910 262 G HN 0.901 nan 8.290 nan 0.000 0.518 263 L N 1.012 121.928 121.223 -0.512 0.000 2.485 263 L HA 0.281 4.622 4.340 0.001 0.000 0.275 263 L C 1.658 178.384 176.870 -0.240 0.000 1.207 263 L CA -0.385 54.206 54.840 -0.416 0.000 0.855 263 L CB 0.456 42.420 42.059 -0.157 0.000 1.114 263 L HN 0.557 nan 8.230 nan 0.000 0.485 264 R N 1.653 122.043 120.500 -0.183 0.000 2.570 264 R HA 0.179 4.519 4.340 0.001 0.000 0.277 264 R C 0.740 177.001 176.300 -0.065 0.000 1.039 264 R CA 1.126 57.169 56.100 -0.095 0.000 1.065 264 R CB 0.322 30.591 30.300 -0.053 0.000 0.964 264 R HN 0.937 nan 8.270 nan 0.000 0.428 265 G N 3.413 112.189 108.800 -0.039 0.000 2.935 265 G HA2 -0.206 3.755 3.960 0.001 0.000 0.213 265 G HA3 -0.206 3.755 3.960 0.001 0.000 0.213 265 G C 0.816 175.705 174.900 -0.018 0.000 0.984 265 G CA 0.258 45.338 45.100 -0.034 0.000 0.790 265 G HN 0.590 nan 8.290 nan 0.000 0.538 266 M N 0.051 119.651 119.600 -0.001 0.000 2.388 266 M HA 0.361 4.841 4.480 0.001 0.000 0.265 266 M C 1.750 178.092 176.300 0.070 0.000 1.088 266 M CA 1.593 56.911 55.300 0.029 0.000 1.134 266 M CB -0.608 32.015 32.600 0.038 0.000 1.384 266 M HN 0.191 nan 8.290 nan 0.000 0.447 267 E N 1.589 121.841 120.200 0.086 0.000 2.106 267 E HA -0.195 4.155 4.350 0.001 0.000 0.192 267 E C 1.978 178.662 176.600 0.140 0.000 0.984 267 E CA 1.453 57.943 56.400 0.148 0.000 0.806 267 E CB -0.144 29.651 29.700 0.159 0.000 0.750 267 E HN 0.659 nan 8.360 nan 0.000 0.458 268 E N 0.401 120.654 120.200 0.088 0.000 2.058 268 E HA -0.167 4.183 4.350 0.001 0.000 0.194 268 E C 2.133 178.777 176.600 0.073 0.000 0.997 268 E CA 1.371 57.815 56.400 0.073 0.000 0.801 268 E CB -0.166 29.559 29.700 0.040 0.000 0.746 268 E HN 0.260 nan 8.360 nan 0.000 0.450 269 G N 0.539 109.376 108.800 0.062 0.000 2.421 269 G HA2 -0.152 3.808 3.960 0.001 0.000 0.217 269 G HA3 -0.152 3.808 3.960 0.001 0.000 0.217 269 G C 1.550 176.489 174.900 0.065 0.000 1.143 269 G CA 0.460 45.592 45.100 0.054 0.000 0.784 269 G HN 0.228 nan 8.290 nan 0.000 0.541 270 I N 0.921 121.550 120.570 0.098 0.000 2.252 270 I HA -0.117 4.053 4.170 0.001 0.000 0.245 270 I C 2.189 178.371 176.117 0.107 0.000 1.102 270 I CA 1.055 62.425 61.300 0.116 0.000 1.385 270 I CB -0.098 38.017 38.000 0.191 0.000 1.064 270 I HN 0.030 nan 8.210 nan 0.000 0.414 271 D N 1.045 121.554 120.400 0.182 0.000 2.144 271 D HA -0.130 4.510 4.640 0.001 0.000 0.199 271 D C 2.243 178.601 176.300 0.096 0.000 0.984 271 D CA 1.505 55.649 54.000 0.239 0.000 0.834 271 D CB -0.104 40.872 40.800 0.293 0.000 0.955 271 D HN 0.334 nan 8.370 nan 0.000 0.465 272 A N 0.955 123.810 122.820 0.057 0.000 1.930 272 A HA -0.014 4.306 4.320 0.001 0.000 0.217 272 A C 2.291 179.848 177.584 -0.046 0.000 1.175 272 A CA 2.001 54.046 52.037 0.014 0.000 0.627 272 A CB -0.523 18.488 19.000 0.018 0.000 0.815 272 A HN 0.233 nan 8.150 nan 0.000 0.443 273 A N -0.192 122.594 122.820 -0.058 0.000 1.873 273 A HA 0.018 4.338 4.320 0.001 0.000 0.215 273 A C 2.110 179.578 177.584 -0.195 0.000 1.186 273 A CA 1.423 53.406 52.037 -0.091 0.000 0.616 273 A CB -0.580 18.389 19.000 -0.052 0.000 0.823 273 A HN 0.452 nan 8.150 nan 0.000 0.442 274 L N -0.665 120.358 121.223 -0.334 0.000 2.217 274 L HA -0.086 4.254 4.340 0.001 0.000 0.211 274 L C 2.795 179.252 176.870 -0.688 0.000 1.107 274 L CA 1.149 55.598 54.840 -0.653 0.000 0.783 274 L CB -0.320 41.007 42.059 -1.220 0.000 0.919 274 L HN 0.477 nan 8.230 nan 0.000 0.442 275 S N 0.005 115.470 115.700 -0.391 0.000 2.368 275 S HA -0.135 4.335 4.470 0.001 0.000 0.224 275 S C 2.153 176.629 174.600 -0.207 0.000 1.029 275 S CA 1.208 59.316 58.200 -0.154 0.000 0.988 275 S CB -0.005 63.212 63.200 0.028 0.000 0.838 275 S HN 0.439 nan 8.310 nan 0.000 0.462 276 A N 1.089 123.799 122.820 -0.183 0.000 1.969 276 A HA 0.272 4.593 4.320 0.001 0.000 0.218 276 A C 2.383 179.838 177.584 -0.214 0.000 1.169 276 A CA 1.675 53.618 52.037 -0.156 0.000 0.635 276 A CB -1.167 17.771 19.000 -0.103 0.000 0.810 276 A HN 0.688 nan 8.150 nan 0.000 0.445 277 A N 0.011 122.657 122.820 -0.291 0.000 1.855 277 A HA 0.195 4.516 4.320 0.001 0.000 0.215 277 A C 2.511 179.720 177.584 -0.626 0.000 1.191 277 A CA 1.991 53.830 52.037 -0.331 0.000 0.613 277 A CB -1.089 17.761 19.000 -0.250 0.000 0.829 277 A HN 1.046 nan 8.150 nan 0.000 0.442 278 A N -0.256 121.940 122.820 -1.039 0.000 1.972 278 A HA 0.199 4.519 4.320 0.001 0.000 0.219 278 A C 2.414 179.642 177.584 -0.592 0.000 1.169 278 A CA 1.879 53.065 52.037 -1.418 0.000 0.635 278 A CB -0.880 17.213 19.000 -1.511 0.000 0.810 278 A HN 1.071 nan 8.150 nan 0.000 0.446 279 A N -0.001 122.597 122.820 -0.370 0.000 2.019 279 A HA -0.138 4.182 4.320 0.001 0.000 0.219 279 A C 2.003 179.508 177.584 -0.131 0.000 1.164 279 A CA 1.649 53.571 52.037 -0.191 0.000 0.644 279 A CB -0.391 18.527 19.000 -0.136 0.000 0.805 279 A HN 0.567 nan 8.150 nan 0.000 0.449 280 K N -0.184 120.132 120.400 -0.140 0.000 2.280 280 K HA -0.105 4.216 4.320 0.001 0.000 0.202 280 K C 0.674 177.262 176.600 -0.020 0.000 1.047 280 K CA 1.349 57.598 56.287 -0.064 0.000 0.942 280 K CB -0.037 32.435 32.500 -0.045 0.000 0.739 280 K HN 0.604 nan 8.250 nan 0.000 0.457 281 E N -0.239 119.949 120.200 -0.020 0.000 2.496 281 E HA 0.109 4.460 4.350 0.001 0.000 0.200 281 E C 0.135 176.759 176.600 0.039 0.000 1.016 281 E CA -0.103 56.330 56.400 0.055 0.000 0.962 281 E CB 0.936 30.741 29.700 0.175 0.000 1.071 281 E HN 0.369 nan 8.360 nan 0.000 0.457 282 G N 1.178 109.974 108.800 -0.006 0.000 2.198 282 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 282 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 282 G C 0.140 175.044 174.900 0.008 0.000 1.025 282 G CA 0.235 45.335 45.100 0.001 0.000 0.769 282 G HN 0.205 nan 8.290 nan 0.000 0.507 283 V N 1.040 120.932 119.914 -0.037 0.000 2.459 283 V HA 0.678 4.798 4.120 0.001 0.000 0.295 283 V C 0.809 176.860 176.094 -0.071 0.000 1.029 283 V CA -0.036 62.251 62.300 -0.023 0.000 0.874 283 V CB 1.889 33.688 31.823 -0.039 0.000 0.985 283 V HN 0.694 nan 8.190 nan 0.000 0.438 284 T N 2.017 116.569 114.554 -0.003 0.000 2.723 284 T HA 0.090 4.440 4.350 0.001 0.000 0.297 284 T C 0.948 175.664 174.700 0.026 0.000 0.925 284 T CA -0.412 61.684 62.100 -0.007 0.000 1.030 284 T CB 0.351 69.212 68.868 -0.012 0.000 0.905 284 T HN 0.866 nan 8.240 nan 0.000 0.502 285 W N 3.755 124.944 121.300 -0.186 0.000 2.338 285 W HA -0.268 4.392 4.660 0.001 0.000 0.304 285 W C 1.863 178.318 176.519 -0.106 0.000 1.212 285 W CA 1.505 58.737 57.345 -0.187 0.000 1.264 285 W CB -0.441 28.866 29.460 -0.255 0.000 1.142 285 W HN 0.863 nan 8.180 nan 0.000 0.512 286 S N 0.285 115.791 115.700 -0.324 0.000 2.383 286 S HA -0.243 4.228 4.470 0.001 0.000 0.229 286 S C 1.298 175.666 174.600 -0.387 0.000 1.030 286 S CA 1.777 59.721 58.200 -0.428 0.000 1.002 286 S CB -0.750 62.330 63.200 -0.200 0.000 0.829 286 S HN 0.224 nan 8.310 nan 0.000 0.467 287 D N 0.004 120.266 120.400 -0.231 0.000 2.162 287 D HA 0.031 4.672 4.640 0.001 0.000 0.203 287 D C 1.638 177.833 176.300 -0.175 0.000 0.967 287 D CA 0.851 54.751 54.000 -0.167 0.000 0.840 287 D CB -0.491 40.265 40.800 -0.075 0.000 0.972 287 D HN 0.521 nan 8.370 nan 0.000 0.482 288 Y N 1.699 121.842 120.300 -0.262 0.000 2.224 288 Y HA -0.227 4.324 4.550 0.001 0.000 0.289 288 Y C 2.532 178.168 175.900 -0.441 0.000 1.146 288 Y CA 1.810 59.791 58.100 -0.199 0.000 1.182 288 Y CB 0.083 38.578 38.460 0.058 0.000 0.983 288 Y HN -0.065 nan 8.280 nan 0.000 0.524 289 Q N 0.241 119.590 119.800 -0.753 0.000 2.079 289 Q HA -0.208 4.132 4.340 0.001 0.000 0.200 289 Q C 2.116 177.741 176.000 -0.625 0.000 0.974 289 Q CA 1.577 56.731 55.803 -1.080 0.000 0.840 289 Q CB -0.081 27.605 28.738 -1.753 0.000 0.898 289 Q HN 0.411 nan 8.270 nan 0.000 0.430 290 K N 0.219 120.339 120.400 -0.467 0.000 2.063 290 K HA -0.174 4.147 4.320 0.001 0.000 0.208 290 K C 1.622 178.074 176.600 -0.246 0.000 1.048 290 K CA 1.559 57.669 56.287 -0.297 0.000 0.928 290 K CB 0.022 32.387 32.500 -0.226 0.000 0.713 290 K HN 0.298 nan 8.250 nan 0.000 0.442 291 D N 0.745 120.978 120.400 -0.278 0.000 2.183 291 D HA -0.081 4.559 4.640 0.001 0.000 0.203 291 D C 1.921 178.075 176.300 -0.242 0.000 0.969 291 D CA 0.760 54.609 54.000 -0.252 0.000 0.842 291 D CB -0.053 40.564 40.800 -0.305 0.000 0.957 291 D HN 0.127 nan 8.370 nan 0.000 0.484 292 L N 0.587 121.647 121.223 -0.273 0.000 2.046 292 L HA -0.155 4.186 4.340 0.001 0.000 0.208 292 L C 2.344 179.150 176.870 -0.106 0.000 1.077 292 L CA 1.149 55.892 54.840 -0.161 0.000 0.747 292 L CB -0.231 41.793 42.059 -0.058 0.000 0.896 292 L HN -0.033 nan 8.230 nan 0.000 0.432 293 K N 0.218 120.554 120.400 -0.107 0.000 2.026 293 K HA -0.228 4.093 4.320 0.001 0.000 0.208 293 K C 2.180 178.728 176.600 -0.086 0.000 1.048 293 K CA 1.427 57.679 56.287 -0.059 0.000 0.929 293 K CB -0.114 32.354 32.500 -0.053 0.000 0.713 293 K HN 0.066 nan 8.250 nan 0.000 0.439 294 K N 0.484 120.824 120.400 -0.101 0.000 2.152 294 K HA -0.104 4.217 4.320 0.001 0.000 0.206 294 K C 1.772 178.325 176.600 -0.078 0.000 1.048 294 K CA 1.287 57.524 56.287 -0.084 0.000 0.933 294 K CB -0.002 32.443 32.500 -0.093 0.000 0.721 294 K HN 0.177 nan 8.250 nan 0.000 0.447 295 A N -0.537 122.225 122.820 -0.098 0.000 2.208 295 A HA 0.211 4.532 4.320 0.001 0.000 0.209 295 A C 1.205 178.740 177.584 -0.081 0.000 1.161 295 A CA 0.752 52.738 52.037 -0.086 0.000 0.782 295 A CB -0.251 18.686 19.000 -0.106 0.000 0.816 295 A HN 0.405 nan 8.150 nan 0.000 0.477 296 G N -0.678 108.053 108.800 -0.116 0.000 2.149 296 G HA2 -0.238 3.722 3.960 0.001 0.000 0.235 296 G HA3 -0.238 3.722 3.960 0.001 0.000 0.235 296 G C 0.610 175.332 174.900 -0.297 0.000 1.018 296 G CA 0.418 45.432 45.100 -0.143 0.000 0.728 296 G HN 0.524 nan 8.290 nan 0.000 0.508 297 R N -1.376 118.898 120.500 -0.378 0.000 2.509 297 R HA 0.168 4.509 4.340 0.001 0.000 0.297 297 R C 0.075 176.218 176.300 -0.262 0.000 0.951 297 R CA -0.346 55.453 56.100 -0.501 0.000 1.103 297 R CB 0.737 30.757 30.300 -0.467 0.000 1.283 297 R HN 0.431 nan 8.270 nan 0.000 0.534 298 W N 1.996 123.001 121.300 -0.492 0.000 2.393 298 W HA 0.308 4.968 4.660 0.001 0.000 0.315 298 W C -1.502 174.796 176.519 -0.369 0.000 1.009 298 W CA -0.525 56.650 57.345 -0.284 0.000 1.313 298 W CB 0.808 30.194 29.460 -0.123 0.000 1.269 298 W HN 0.084 nan 8.180 nan 0.000 0.420 299 H N 3.074 121.842 119.070 -0.504 0.000 2.481 299 H HA 0.534 5.091 4.556 0.001 0.000 0.333 299 H C -0.480 174.671 175.328 -0.294 0.000 1.066 299 H CA -0.562 55.290 56.048 -0.327 0.000 1.209 299 H CB 2.101 31.607 29.762 -0.428 0.000 1.445 299 H HN 0.001 nan 8.280 nan 0.000 0.488 300 V N 2.613 122.538 119.914 0.018 0.000 2.638 300 V HA 0.321 4.442 4.120 0.001 0.000 0.306 300 V C -0.408 175.747 176.094 0.101 0.000 1.052 300 V CA -0.800 61.523 62.300 0.039 0.000 0.885 300 V CB 2.022 33.896 31.823 0.085 0.000 0.999 300 V HN 0.862 nan 8.190 nan 0.000 0.424 301 E N 3.132 123.397 120.200 0.109 0.000 2.502 301 E HA 0.523 4.874 4.350 0.001 0.000 0.261 301 E C -0.820 175.855 176.600 0.125 0.000 0.974 301 E CA -0.320 56.165 56.400 0.142 0.000 0.795 301 E CB 1.555 31.361 29.700 0.176 0.000 1.385 301 E HN 0.876 nan 8.360 nan 0.000 0.400 302 T N 0.619 115.221 114.554 0.080 0.000 2.924 302 T HA 0.747 5.098 4.350 0.001 0.000 0.291 302 T C -0.541 174.174 174.700 0.025 0.000 1.045 302 T CA -0.564 61.486 62.100 -0.083 0.000 1.015 302 T CB 1.166 69.983 68.868 -0.085 0.000 1.103 302 T HN 0.407 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.308 120.300 0.014 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 303 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758