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 2z2p_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFKLQELNLT NQDTGPYGIT VSDKGKVWIT QHKANMISCI NLDGKITEYE DATA SEQUENCE LPNKGAKVMC LTISSDGEVW FTENAANKIG RITKKGIIKE YTLPNPDSAP DATA SEQUENCE YGITEGPNGD IWFTEMNGNR IGRITDDGKI REYELPNKGS YPSFITLGSD DATA SEQUENCE NALWFTENQN NAIGRITESG DITEFKIPTP ASGPVGITKG NDDALWFVEI DATA SEQUENCE IGNKIGRITT SGEITEFKIP TPNARPHAIT AGAGIDLWFT EWGANKIGRL DATA SEQUENCE TSNNIIEEYP IQIKSAEPAG ICFDGETIWF AMECDKIGKL TLI 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.027 0.000 1.382 2 E CA 0.000 56.481 56.400 0.135 0.000 0.976 2 E CB 0.000 29.893 29.700 0.322 0.000 0.812 3 F N 1.123 121.144 119.950 0.119 0.000 2.654 3 F HA 0.521 5.049 4.527 0.002 0.000 0.334 3 F C -0.903 174.883 175.800 -0.022 0.000 1.078 3 F CA -0.636 57.358 58.000 -0.009 0.000 0.986 3 F CB 1.974 40.856 39.000 -0.197 0.000 1.362 3 F HN 0.110 nan 8.300 nan 0.000 0.498 4 K N 0.951 121.421 120.400 0.116 0.000 2.498 4 K HA 0.759 5.080 4.320 0.002 0.000 0.254 4 K C -2.044 174.560 176.600 0.005 0.000 0.933 4 K CA -0.998 55.317 56.287 0.047 0.000 0.806 4 K CB 2.190 34.691 32.500 0.002 0.000 1.301 4 K HN 0.483 nan 8.250 nan 0.000 0.432 5 L N -0.685 120.549 121.223 0.017 0.000 2.318 5 L HA 0.513 4.854 4.340 0.002 0.000 0.277 5 L C -0.592 176.274 176.870 -0.006 0.000 1.008 5 L CA -0.556 54.295 54.840 0.018 0.000 0.846 5 L CB 1.592 43.695 42.059 0.074 0.000 1.220 5 L HN 0.750 nan 8.230 nan 0.000 0.423 6 Q N 2.020 121.783 119.800 -0.061 0.000 2.340 6 Q HA 0.500 4.841 4.340 0.002 0.000 0.268 6 Q C -1.236 174.693 176.000 -0.118 0.000 1.031 6 Q CA -0.501 55.252 55.803 -0.082 0.000 0.804 6 Q CB 2.056 30.729 28.738 -0.110 0.000 1.286 6 Q HN 0.748 nan 8.270 nan 0.000 0.448 7 E N 3.666 123.819 120.200 -0.078 0.000 2.129 7 E HA 0.270 4.621 4.350 0.002 0.000 0.268 7 E C -1.020 175.540 176.600 -0.067 0.000 0.900 7 E CA -0.522 55.825 56.400 -0.090 0.000 0.755 7 E CB 1.070 30.748 29.700 -0.035 0.000 1.117 7 E HN 0.479 nan 8.360 nan 0.000 0.410 8 L N 1.147 122.326 121.223 -0.072 0.000 2.290 8 L HA 0.466 4.807 4.340 0.002 0.000 0.284 8 L C -0.422 176.438 176.870 -0.018 0.000 1.078 8 L CA -0.470 54.352 54.840 -0.031 0.000 0.815 8 L CB 0.569 42.626 42.059 -0.004 0.000 1.162 8 L HN 0.271 nan 8.230 nan 0.000 0.435 9 N N 4.072 122.766 118.700 -0.011 0.000 2.472 9 N HA 0.472 5.213 4.740 0.002 0.000 0.277 9 N C -0.732 174.776 175.510 -0.003 0.000 1.081 9 N CA -0.756 52.292 53.050 -0.004 0.000 0.973 9 N CB 1.437 39.922 38.487 -0.002 0.000 1.105 9 N HN 0.527 nan 8.380 nan 0.000 0.470 10 L N 0.969 122.192 121.223 -0.000 0.000 2.453 10 L HA 0.162 4.503 4.340 0.002 0.000 0.261 10 L C 1.828 178.693 176.870 -0.009 0.000 1.179 10 L CA -0.245 54.592 54.840 -0.005 0.000 0.813 10 L CB 0.765 42.824 42.059 -0.001 0.000 1.110 10 L HN 0.731 nan 8.230 nan 0.000 0.466 11 T N -2.848 111.696 114.554 -0.016 0.000 3.010 11 T HA 0.011 4.362 4.350 0.002 0.000 0.252 11 T C 0.940 175.629 174.700 -0.017 0.000 1.047 11 T CA -0.134 61.955 62.100 -0.017 0.000 1.140 11 T CB -0.168 68.686 68.868 -0.023 0.000 0.885 11 T HN 0.411 nan 8.240 nan 0.000 0.464 12 N N 2.630 121.317 118.700 -0.021 0.000 2.411 12 N HA 0.047 4.788 4.740 0.002 0.000 0.261 12 N C 0.610 176.112 175.510 -0.012 0.000 1.248 12 N CA 0.290 53.328 53.050 -0.020 0.000 0.885 12 N CB 0.900 39.373 38.487 -0.024 0.000 1.062 12 N HN 0.611 nan 8.380 nan 0.000 0.471 13 Q N 0.907 120.701 119.800 -0.011 0.000 2.281 13 Q HA 0.003 4.344 4.340 0.002 0.000 0.215 13 Q C 0.351 176.346 176.000 -0.008 0.000 0.867 13 Q CA 0.043 55.843 55.803 -0.005 0.000 0.940 13 Q CB 0.427 29.164 28.738 -0.002 0.000 1.111 13 Q HN 0.509 nan 8.270 nan 0.000 0.513 14 D N 0.303 120.693 120.400 -0.017 0.000 2.363 14 D HA -0.068 4.572 4.640 0.002 0.000 0.220 14 D C 1.557 177.828 176.300 -0.047 0.000 0.994 14 D CA 0.983 54.968 54.000 -0.025 0.000 0.890 14 D CB 0.371 41.156 40.800 -0.025 0.000 0.906 14 D HN -0.007 nan 8.370 nan 0.000 0.530 15 T N -1.553 112.973 114.554 -0.045 0.000 2.953 15 T HA 0.240 4.591 4.350 0.002 0.000 0.247 15 T C 0.989 175.616 174.700 -0.121 0.000 1.029 15 T CA 1.015 63.077 62.100 -0.064 0.000 1.144 15 T CB -0.300 68.552 68.868 -0.027 0.000 0.870 15 T HN 0.299 nan 8.240 nan 0.000 0.446 16 G N 3.753 112.507 108.800 -0.077 0.000 2.473 16 G HA2 -0.130 3.831 3.960 0.002 0.000 0.289 16 G HA3 -0.130 3.831 3.960 0.002 0.000 0.289 16 G C -2.751 172.211 174.900 0.103 0.000 1.084 16 G CA -0.322 44.739 45.100 -0.066 0.000 1.215 16 G HN 0.430 nan 8.290 nan 0.000 0.527 17 P HA 0.242 nan 4.420 nan 0.000 0.271 17 P C -0.077 177.426 177.300 0.339 0.000 1.220 17 P CA 0.094 63.319 63.100 0.207 0.000 0.768 17 P CB 1.266 33.050 31.700 0.140 0.000 0.848 18 Y N 3.356 123.786 120.300 0.217 0.000 3.012 18 Y HA 0.399 4.950 4.550 0.002 0.000 0.236 18 Y C 0.878 176.936 175.900 0.264 0.000 1.017 18 Y CA 0.642 58.895 58.100 0.255 0.000 1.364 18 Y CB 0.248 38.880 38.460 0.288 0.000 1.491 18 Y HN 0.408 nan 8.280 nan 0.000 0.435 19 G N 1.706 110.688 108.800 0.304 0.000 2.379 19 G HA2 0.523 4.484 3.960 0.002 0.000 0.327 19 G HA3 0.523 4.484 3.960 0.002 0.000 0.327 19 G C -1.683 173.334 174.900 0.196 0.000 1.145 19 G CA -0.409 44.818 45.100 0.212 0.000 0.905 19 G HN 0.252 nan 8.290 nan 0.000 0.466 20 I N 0.836 121.519 120.570 0.187 0.000 2.730 20 I HA 0.766 4.937 4.170 0.002 0.000 0.298 20 I C -0.485 175.726 176.117 0.156 0.000 1.089 20 I CA -0.529 60.871 61.300 0.166 0.000 1.041 20 I CB 2.703 40.807 38.000 0.172 0.000 1.235 20 I HN 0.605 nan 8.210 nan 0.000 0.423 21 T N 5.047 119.677 114.554 0.126 0.000 2.889 21 T HA 0.659 5.010 4.350 0.002 0.000 0.315 21 T C -1.466 173.273 174.700 0.064 0.000 1.291 21 T CA -0.381 61.784 62.100 0.109 0.000 1.028 21 T CB 1.404 70.338 68.868 0.111 0.000 1.235 21 T HN 0.289 nan 8.240 nan 0.000 0.491 22 V N 2.715 122.646 119.914 0.029 0.000 3.103 22 V HA 0.893 5.014 4.120 0.002 0.000 0.318 22 V C 0.552 176.681 176.094 0.059 0.000 1.114 22 V CA -0.573 61.714 62.300 -0.022 0.000 1.020 22 V CB 1.791 33.540 31.823 -0.123 0.000 1.085 22 V HN 1.122 nan 8.190 nan 0.000 0.446 23 S N -0.568 115.172 115.700 0.068 0.000 2.786 23 S HA 0.414 4.885 4.470 0.002 0.000 0.302 23 S C -0.086 174.546 174.600 0.053 0.000 1.080 23 S CA -0.444 57.807 58.200 0.085 0.000 0.925 23 S CB 1.408 64.714 63.200 0.176 0.000 1.325 23 S HN 0.611 nan 8.310 nan 0.000 0.576 24 D N 0.748 121.182 120.400 0.056 0.000 2.344 24 D HA 0.332 4.973 4.640 0.002 0.000 0.242 24 D C 0.129 176.453 176.300 0.040 0.000 1.159 24 D CA 0.345 54.372 54.000 0.044 0.000 0.859 24 D CB -0.029 40.796 40.800 0.042 0.000 0.925 24 D HN 0.412 nan 8.370 nan 0.000 0.510 25 K N -1.129 119.296 120.400 0.041 0.000 2.250 25 K HA 0.534 4.855 4.320 0.002 0.000 0.261 25 K C 0.119 176.723 176.600 0.007 0.000 1.047 25 K CA -0.912 55.390 56.287 0.024 0.000 0.884 25 K CB 1.243 33.758 32.500 0.026 0.000 1.476 25 K HN -0.120 nan 8.250 nan 0.000 0.445 26 G N 1.885 110.680 108.800 -0.008 0.000 3.471 26 G HA2 0.075 4.036 3.960 0.002 0.000 0.254 26 G HA3 0.075 4.036 3.960 0.002 0.000 0.254 26 G C -0.367 174.459 174.900 -0.123 0.000 1.199 26 G CA 0.112 45.188 45.100 -0.041 0.000 1.683 26 G HN 0.329 nan 8.290 nan 0.000 0.625 27 K N 0.997 121.342 120.400 -0.091 0.000 2.262 27 K HA 0.362 4.683 4.320 0.002 0.000 0.282 27 K C 0.059 176.545 176.600 -0.190 0.000 1.066 27 K CA -0.489 55.712 56.287 -0.142 0.000 0.901 27 K CB 1.313 33.822 32.500 0.016 0.000 1.089 27 K HN 0.145 nan 8.250 nan 0.000 0.476 28 V N 1.315 120.972 119.914 -0.427 0.000 2.394 28 V HA 0.529 4.650 4.120 0.002 0.000 0.282 28 V C -1.120 174.785 176.094 -0.315 0.000 1.031 28 V CA -0.900 61.141 62.300 -0.432 0.000 0.881 28 V CB 0.296 31.573 31.823 -0.910 0.000 0.982 28 V HN 0.593 nan 8.190 nan 0.000 0.451 29 W N 5.432 126.630 121.300 -0.170 0.000 2.529 29 W HA 0.819 5.480 4.660 0.001 0.000 0.321 29 W C -0.102 176.385 176.519 -0.054 0.000 1.047 29 W CA -0.827 56.462 57.345 -0.092 0.000 1.216 29 W CB 1.627 31.042 29.460 -0.075 0.000 1.357 29 W HN 0.833 nan 8.180 nan 0.000 0.489 30 I N 0.373 121.036 120.570 0.154 0.000 2.569 30 I HA 0.749 4.920 4.170 0.002 0.000 0.296 30 I C 0.179 176.372 176.117 0.127 0.000 1.028 30 I CA -1.020 60.359 61.300 0.132 0.000 1.082 30 I CB 2.028 40.081 38.000 0.090 0.000 1.264 30 I HN 0.339 nan 8.210 nan 0.000 0.429 31 T N 1.833 116.476 114.554 0.149 0.000 2.856 31 T HA 0.450 4.801 4.350 0.002 0.000 0.292 31 T C -0.301 174.497 174.700 0.163 0.000 0.980 31 T CA -0.566 61.610 62.100 0.127 0.000 1.091 31 T CB 1.282 70.254 68.868 0.174 0.000 0.936 31 T HN 0.768 nan 8.240 nan 0.000 0.503 32 Q N 1.549 121.407 119.800 0.097 0.000 2.394 32 Q HA 0.240 4.581 4.340 0.002 0.000 0.261 32 Q C 0.303 176.323 176.000 0.033 0.000 1.023 32 Q CA -0.673 55.169 55.803 0.065 0.000 0.720 32 Q CB 0.993 29.740 28.738 0.015 0.000 1.241 32 Q HN 1.069 nan 8.270 nan 0.000 0.483 33 H N 0.468 119.562 119.070 0.040 0.000 2.529 33 H HA 0.087 4.644 4.556 0.001 0.000 0.277 33 H C 0.809 176.141 175.328 0.007 0.000 0.999 33 H CA 0.877 56.926 56.048 0.002 0.000 1.256 33 H CB 0.424 30.146 29.762 -0.066 0.000 1.402 33 H HN 0.270 nan 8.280 nan 0.000 0.566 34 K N 0.539 120.708 120.400 -0.385 0.000 2.099 34 K HA 0.237 4.558 4.320 0.002 0.000 0.203 34 K C 2.430 178.978 176.600 -0.086 0.000 1.047 34 K CA 0.657 56.816 56.287 -0.212 0.000 0.963 34 K CB 0.055 32.402 32.500 -0.254 0.000 0.759 34 K HN 0.312 nan 8.250 nan 0.000 0.451 35 A N 1.696 124.468 122.820 -0.081 0.000 2.121 35 A HA -0.163 4.158 4.320 0.002 0.000 0.218 35 A C 0.676 178.249 177.584 -0.017 0.000 1.154 35 A CA 1.149 53.162 52.037 -0.040 0.000 0.679 35 A CB -0.597 18.382 19.000 -0.036 0.000 0.795 35 A HN 0.558 nan 8.150 nan 0.000 0.458 36 N N -1.661 117.035 118.700 -0.007 0.000 2.758 36 N HA -0.154 4.587 4.740 0.002 0.000 0.248 36 N C -0.169 175.345 175.510 0.007 0.000 1.076 36 N CA 1.393 54.453 53.050 0.017 0.000 0.696 36 N CB -1.435 37.066 38.487 0.024 0.000 0.979 36 N HN 0.841 nan 8.380 nan 0.000 0.550 37 M N -2.200 117.394 119.600 -0.010 0.000 2.683 37 M HA 0.587 5.068 4.480 0.002 0.000 0.274 37 M C -1.310 174.965 176.300 -0.041 0.000 1.272 37 M CA -0.969 54.319 55.300 -0.020 0.000 0.833 37 M CB 1.797 34.395 32.600 -0.003 0.000 1.708 37 M HN -0.076 nan 8.290 nan 0.000 0.463 38 I N 1.751 122.306 120.570 -0.026 0.000 2.436 38 I HA 0.464 4.635 4.170 0.002 0.000 0.289 38 I C -0.714 175.504 176.117 0.169 0.000 1.010 38 I CA -0.576 60.728 61.300 0.007 0.000 1.098 38 I CB 2.311 40.212 38.000 -0.164 0.000 1.266 38 I HN 0.780 nan 8.210 nan 0.000 0.434 39 S N 4.360 120.122 115.700 0.103 0.000 2.621 39 S HA 0.509 4.980 4.470 0.002 0.000 0.302 39 S C -0.912 173.635 174.600 -0.088 0.000 1.093 39 S CA -0.563 57.658 58.200 0.036 0.000 1.017 39 S CB 2.215 65.397 63.200 -0.029 0.000 1.077 39 S HN 0.740 nan 8.310 nan 0.000 0.517 40 C N 3.315 122.439 119.300 -0.294 0.000 2.482 40 C HA 0.660 5.120 4.460 0.002 0.000 0.317 40 C C -0.962 173.752 174.990 -0.460 0.000 1.197 40 C CA -0.885 57.716 59.018 -0.696 0.000 1.432 40 C CB -0.984 25.859 27.740 -1.496 0.000 2.062 40 C HN 0.846 nan 8.230 nan 0.000 0.471 41 I N 6.762 127.079 120.570 -0.421 0.000 2.306 41 I HA 0.261 4.432 4.170 0.002 0.000 0.288 41 I C 0.292 176.241 176.117 -0.279 0.000 1.036 41 I CA -0.071 61.061 61.300 -0.280 0.000 1.221 41 I CB 0.263 38.137 38.000 -0.211 0.000 1.385 41 I HN 0.637 nan 8.210 nan 0.000 0.472 42 N N 4.961 123.533 118.700 -0.213 0.000 2.416 42 N HA -0.001 4.740 4.740 0.002 0.000 0.246 42 N C 1.248 176.695 175.510 -0.106 0.000 1.260 42 N CA -0.171 52.783 53.050 -0.159 0.000 0.897 42 N CB 1.243 39.660 38.487 -0.116 0.000 1.110 42 N HN 0.616 nan 8.380 nan 0.000 0.439 43 L N 1.257 122.433 121.223 -0.078 0.000 2.085 43 L HA -0.216 4.125 4.340 0.002 0.000 0.218 43 L C -0.041 176.824 176.870 -0.009 0.000 1.080 43 L CA 2.165 56.983 54.840 -0.037 0.000 0.776 43 L CB -0.511 41.537 42.059 -0.019 0.000 0.891 43 L HN 0.686 nan 8.230 nan 0.000 0.437 44 D N -1.969 118.420 120.400 -0.018 0.000 2.389 44 D HA 0.485 5.126 4.640 0.002 0.000 0.256 44 D C 0.449 176.736 176.300 -0.022 0.000 1.239 44 D CA 0.218 54.212 54.000 -0.008 0.000 0.925 44 D CB 1.081 41.879 40.800 -0.003 0.000 1.145 44 D HN 0.339 nan 8.370 nan 0.000 0.542 45 G N 2.985 111.771 108.800 -0.024 0.000 2.780 45 G HA2 -0.212 3.749 3.960 0.002 0.000 0.237 45 G HA3 -0.212 3.749 3.960 0.002 0.000 0.237 45 G C -0.427 174.442 174.900 -0.052 0.000 1.965 45 G CA -0.216 44.865 45.100 -0.032 0.000 1.577 45 G HN 0.796 nan 8.290 nan 0.000 0.543 46 K N 2.236 122.597 120.400 -0.065 0.000 2.276 46 K HA 0.620 4.941 4.320 0.002 0.000 0.283 46 K C 0.405 176.938 176.600 -0.112 0.000 1.044 46 K CA -0.699 55.541 56.287 -0.079 0.000 0.944 46 K CB 1.137 33.593 32.500 -0.072 0.000 1.012 46 K HN 0.342 nan 8.250 nan 0.000 0.472 47 I N 2.755 123.258 120.570 -0.111 0.000 2.581 47 I HA 0.126 4.297 4.170 0.002 0.000 0.288 47 I C -0.142 175.880 176.117 -0.158 0.000 1.047 47 I CA -0.399 60.818 61.300 -0.139 0.000 1.374 47 I CB 1.057 38.992 38.000 -0.108 0.000 1.423 47 I HN 0.733 nan 8.210 nan 0.000 0.549 48 T N 4.822 119.258 114.554 -0.197 0.000 2.965 48 T HA 0.300 4.651 4.350 0.002 0.000 0.306 48 T C -0.314 174.212 174.700 -0.290 0.000 0.991 48 T CA -0.750 61.199 62.100 -0.252 0.000 1.001 48 T CB 1.078 69.789 68.868 -0.262 0.000 0.984 48 T HN 0.457 nan 8.240 nan 0.000 0.446 49 E N 1.953 121.977 120.200 -0.294 0.000 2.331 49 E HA 0.331 4.682 4.350 0.002 0.000 0.272 49 E C -1.091 175.276 176.600 -0.388 0.000 1.036 49 E CA -0.641 55.637 56.400 -0.203 0.000 0.864 49 E CB 0.925 30.546 29.700 -0.132 0.000 1.035 49 E HN 0.553 nan 8.360 nan 0.000 0.408 50 Y N 1.245 121.522 120.300 -0.039 0.000 2.686 50 Y HA 0.190 4.741 4.550 0.001 0.000 0.331 50 Y C -0.608 175.266 175.900 -0.044 0.000 0.996 50 Y CA -0.988 57.097 58.100 -0.025 0.000 1.293 50 Y CB 0.692 39.154 38.460 0.003 0.000 1.092 50 Y HN 0.427 nan 8.280 nan 0.000 0.524 51 E N 3.028 123.252 120.200 0.041 0.000 2.324 51 E HA 0.206 4.557 4.350 0.002 0.000 0.271 51 E C -0.436 176.191 176.600 0.045 0.000 1.028 51 E CA -0.165 56.248 56.400 0.023 0.000 0.890 51 E CB 0.736 30.433 29.700 -0.006 0.000 1.004 51 E HN 0.517 nan 8.360 nan 0.000 0.431 52 L N 5.171 126.420 121.223 0.042 0.000 2.461 52 L HA 0.068 4.409 4.340 0.002 0.000 0.272 52 L C -1.197 175.698 176.870 0.041 0.000 1.197 52 L CA -1.382 53.495 54.840 0.061 0.000 0.836 52 L CB 0.276 42.383 42.059 0.079 0.000 1.105 52 L HN 0.480 nan 8.230 nan 0.000 0.477 53 P HA -0.057 nan 4.420 nan 0.000 0.216 53 P C -0.250 177.058 177.300 0.014 0.000 1.153 53 P CA 1.199 64.309 63.100 0.017 0.000 0.848 53 P CB 0.239 31.943 31.700 0.006 0.000 0.787 54 N N -0.097 118.615 118.700 0.019 0.000 2.314 54 N HA 0.171 4.912 4.740 0.002 0.000 0.304 54 N C -0.233 175.291 175.510 0.024 0.000 1.073 54 N CA -0.552 52.508 53.050 0.016 0.000 0.822 54 N CB 1.425 39.919 38.487 0.011 0.000 1.280 54 N HN -0.135 nan 8.380 nan 0.000 0.489 55 K N 0.162 120.573 120.400 0.019 0.000 2.185 55 K HA 0.344 4.664 4.320 0.002 0.000 0.271 55 K C 0.897 177.513 176.600 0.027 0.000 1.013 55 K CA -0.146 56.154 56.287 0.022 0.000 0.943 55 K CB 0.781 33.291 32.500 0.016 0.000 0.998 55 K HN 0.879 nan 8.250 nan 0.000 0.468 56 G N 0.898 109.719 108.800 0.034 0.000 2.130 56 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 56 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 56 G C 0.781 175.708 174.900 0.045 0.000 0.999 56 G CA 0.314 45.437 45.100 0.038 0.000 0.686 56 G HN 0.620 nan 8.290 nan 0.000 0.515 57 A N -0.112 122.741 122.820 0.056 0.000 2.016 57 A HA 0.505 4.826 4.320 0.002 0.000 0.217 57 A C 1.565 179.193 177.584 0.073 0.000 1.162 57 A CA 2.159 54.236 52.037 0.066 0.000 0.662 57 A CB -0.176 18.879 19.000 0.091 0.000 0.812 57 A HN 1.520 nan 8.150 nan 0.000 0.450 58 K N -0.349 120.101 120.400 0.083 0.000 3.585 58 K HA -0.107 4.214 4.320 0.002 0.000 0.275 58 K C -0.765 175.884 176.600 0.082 0.000 1.026 58 K CA 0.235 56.572 56.287 0.082 0.000 0.800 58 K CB -1.799 30.721 32.500 0.033 0.000 1.401 58 K HN 0.248 nan 8.250 nan 0.000 0.453 59 V N 4.084 124.073 119.914 0.126 0.000 2.458 59 V HA -0.122 3.999 4.120 0.002 0.000 0.287 59 V C 1.686 177.853 176.094 0.123 0.000 1.009 59 V CA 0.365 62.755 62.300 0.151 0.000 1.091 59 V CB 0.644 32.534 31.823 0.111 0.000 0.960 59 V HN 0.441 nan 8.190 nan 0.000 0.476 60 M N 3.002 122.667 119.600 0.108 0.000 2.305 60 M HA 0.239 4.720 4.480 0.002 0.000 0.161 60 M C 0.765 177.171 176.300 0.177 0.000 1.426 60 M CA 0.444 55.799 55.300 0.092 0.000 1.280 60 M CB -0.052 32.550 32.600 0.003 0.000 0.834 60 M HN 0.585 nan 8.290 nan 0.000 0.454 61 C N 2.477 121.729 119.300 -0.080 0.000 2.443 61 C HA 0.720 5.180 4.460 0.002 0.000 0.369 61 C C 0.450 175.498 174.990 0.095 0.000 1.241 61 C CA -0.937 58.044 59.018 -0.063 0.000 2.413 61 C CB 0.497 28.032 27.740 -0.342 0.000 2.451 61 C HN 0.611 nan 8.230 nan 0.000 0.595 62 L N 0.041 121.348 121.223 0.139 0.000 2.479 62 L HA 0.944 5.285 4.340 0.002 0.000 0.255 62 L C -0.774 176.191 176.870 0.159 0.000 1.026 62 L CA -0.110 54.843 54.840 0.189 0.000 0.842 62 L CB 2.086 44.257 42.059 0.188 0.000 1.444 62 L HN 0.616 nan 8.230 nan 0.000 0.409 63 T N 0.619 115.268 114.554 0.159 0.000 2.840 63 T HA 0.585 4.936 4.350 0.002 0.000 0.317 63 T C -1.456 173.293 174.700 0.082 0.000 1.401 63 T CA -0.434 61.739 62.100 0.122 0.000 1.028 63 T CB 1.545 70.494 68.868 0.136 0.000 1.317 63 T HN 0.601 nan 8.240 nan 0.000 0.495 64 I N 3.994 124.580 120.570 0.027 0.000 2.304 64 I HA 0.321 4.492 4.170 0.002 0.000 0.291 64 I C 1.041 177.191 176.117 0.055 0.000 1.018 64 I CA -0.498 60.785 61.300 -0.028 0.000 1.260 64 I CB 1.464 39.399 38.000 -0.109 0.000 1.390 64 I HN 0.717 nan 8.210 nan 0.000 0.475 65 S N 3.530 119.306 115.700 0.127 0.000 2.608 65 S HA 0.170 4.641 4.470 0.002 0.000 0.261 65 S C 1.162 175.813 174.600 0.086 0.000 1.314 65 S CA -0.606 57.676 58.200 0.136 0.000 0.992 65 S CB 1.391 64.749 63.200 0.265 0.000 0.935 65 S HN 0.583 nan 8.310 nan 0.000 0.564 66 S N 0.911 116.654 115.700 0.073 0.000 2.419 66 S HA -0.094 4.377 4.470 0.002 0.000 0.233 66 S C 0.660 175.295 174.600 0.058 0.000 1.016 66 S CA 1.470 59.705 58.200 0.059 0.000 0.974 66 S CB -0.678 62.553 63.200 0.052 0.000 0.786 66 S HN 0.938 nan 8.310 nan 0.000 0.492 67 D N -0.199 120.246 120.400 0.075 0.000 2.587 67 D HA 0.425 5.066 4.640 0.002 0.000 0.233 67 D C 0.845 177.176 176.300 0.052 0.000 1.213 67 D CA 0.139 54.179 54.000 0.066 0.000 0.827 67 D CB -0.482 40.365 40.800 0.078 0.000 1.006 67 D HN 0.192 nan 8.370 nan 0.000 0.490 68 G N 0.210 109.031 108.800 0.035 0.000 2.198 68 G HA2 -0.294 3.666 3.960 0.002 0.000 0.257 68 G HA3 -0.294 3.666 3.960 0.002 0.000 0.257 68 G C -0.307 174.558 174.900 -0.058 0.000 1.042 68 G CA -0.181 44.917 45.100 -0.005 0.000 0.791 68 G HN 0.464 nan 8.290 nan 0.000 0.502 69 E N -1.091 119.085 120.200 -0.040 0.000 2.227 69 E HA 0.559 4.910 4.350 0.002 0.000 0.268 69 E C -0.234 176.251 176.600 -0.192 0.000 0.907 69 E CA -1.072 55.245 56.400 -0.140 0.000 0.786 69 E CB 2.572 32.216 29.700 -0.093 0.000 1.191 69 E HN 0.088 nan 8.360 nan 0.000 0.411 70 V N 2.584 122.260 119.914 -0.397 0.000 2.364 70 V HA 0.221 4.341 4.120 0.002 0.000 0.272 70 V C -0.934 175.071 176.094 -0.148 0.000 1.036 70 V CA -0.601 61.486 62.300 -0.355 0.000 0.880 70 V CB -0.171 31.232 31.823 -0.701 0.000 0.991 70 V HN 0.571 nan 8.190 nan 0.000 0.460 71 W N 5.908 127.205 121.300 -0.006 0.000 2.551 71 W HA 0.767 5.427 4.660 0.001 0.000 0.330 71 W C -0.286 176.316 176.519 0.137 0.000 1.063 71 W CA -0.576 56.777 57.345 0.013 0.000 1.222 71 W CB 1.636 31.071 29.460 -0.041 0.000 1.349 71 W HN 0.593 nan 8.180 nan 0.000 0.536 72 F N -0.261 119.781 119.950 0.153 0.000 2.645 72 F HA 0.795 5.323 4.527 0.001 0.000 0.310 72 F C -0.321 175.501 175.800 0.037 0.000 1.102 72 F CA -1.449 56.594 58.000 0.071 0.000 0.952 72 F CB 0.955 39.972 39.000 0.029 0.000 1.326 72 F HN 0.189 nan 8.300 nan 0.000 0.456 73 T N -1.584 113.040 114.554 0.116 0.000 2.902 73 T HA 0.530 4.881 4.350 0.002 0.000 0.283 73 T C -0.885 173.871 174.700 0.093 0.000 1.009 73 T CA -0.784 61.307 62.100 -0.015 0.000 1.051 73 T CB 1.735 70.580 68.868 -0.038 0.000 0.999 73 T HN 0.737 nan 8.240 nan 0.000 0.474 74 E N 2.194 122.407 120.200 0.023 0.000 2.121 74 E HA 0.189 4.540 4.350 0.002 0.000 0.255 74 E C 0.348 176.969 176.600 0.035 0.000 0.906 74 E CA -0.492 55.949 56.400 0.069 0.000 0.745 74 E CB 0.970 30.704 29.700 0.056 0.000 1.155 74 E HN 0.722 nan 8.360 nan 0.000 0.424 75 N N 3.004 121.734 118.700 0.050 0.000 2.149 75 N HA -0.179 4.562 4.740 0.002 0.000 0.188 75 N C 1.335 176.861 175.510 0.027 0.000 1.019 75 N CA 1.732 54.807 53.050 0.042 0.000 0.857 75 N CB 0.186 38.703 38.487 0.049 0.000 0.997 75 N HN 0.463 nan 8.380 nan 0.000 0.426 76 A N -1.474 121.363 122.820 0.028 0.000 2.303 76 A HA 0.583 4.904 4.320 0.002 0.000 0.217 76 A C 1.599 179.196 177.584 0.021 0.000 1.205 76 A CA 0.518 52.569 52.037 0.024 0.000 0.875 76 A CB 0.012 19.029 19.000 0.028 0.000 0.910 76 A HN 0.308 nan 8.150 nan 0.000 0.501 77 A N -0.598 122.234 122.820 0.020 0.000 2.390 77 A HA 0.352 4.672 4.320 0.002 0.000 0.232 77 A C 0.754 178.337 177.584 -0.002 0.000 1.233 77 A CA 0.404 52.447 52.037 0.012 0.000 0.907 77 A CB -0.528 18.483 19.000 0.018 0.000 0.967 77 A HN 0.606 nan 8.150 nan 0.000 0.512 78 N N -0.488 118.210 118.700 -0.004 0.000 2.714 78 N HA -0.182 4.559 4.740 0.002 0.000 0.252 78 N C -0.591 174.896 175.510 -0.038 0.000 1.014 78 N CA 1.412 54.453 53.050 -0.014 0.000 0.735 78 N CB -1.283 37.202 38.487 -0.004 0.000 0.924 78 N HN 0.655 nan 8.380 nan 0.000 0.540 79 K N 0.055 120.418 120.400 -0.062 0.000 2.482 79 K HA 0.549 4.870 4.320 0.002 0.000 0.257 79 K C -0.655 175.836 176.600 -0.182 0.000 0.969 79 K CA -0.959 55.270 56.287 -0.096 0.000 0.842 79 K CB 1.337 33.792 32.500 -0.075 0.000 1.359 79 K HN -0.011 nan 8.250 nan 0.000 0.441 80 I N 1.763 122.213 120.570 -0.200 0.000 2.378 80 I HA 0.361 4.532 4.170 0.002 0.000 0.291 80 I C 0.586 176.562 176.117 -0.235 0.000 0.992 80 I CA -0.420 60.719 61.300 -0.269 0.000 1.154 80 I CB 0.915 38.705 38.000 -0.351 0.000 1.315 80 I HN 0.701 nan 8.210 nan 0.000 0.448 81 G N 5.424 113.797 108.800 -0.710 0.000 2.461 81 G HA2 0.749 4.710 3.960 0.002 0.000 0.329 81 G HA3 0.749 4.710 3.960 0.002 0.000 0.329 81 G C -0.699 173.517 174.900 -1.139 0.000 1.170 81 G CA -0.690 43.645 45.100 -1.275 0.000 0.935 81 G HN 0.652 nan 8.290 nan 0.000 0.492 82 R N 0.784 120.818 120.500 -0.777 0.000 2.522 82 R HA 0.339 4.680 4.340 0.002 0.000 0.273 82 R C -1.636 174.459 176.300 -0.343 0.000 1.133 82 R CA -0.689 54.954 56.100 -0.762 0.000 0.969 82 R CB 1.251 30.725 30.300 -1.376 0.000 1.235 82 R HN 0.430 nan 8.270 nan 0.000 0.433 83 I N 4.603 125.013 120.570 -0.266 0.000 2.312 83 I HA 0.207 4.378 4.170 0.002 0.000 0.290 83 I C 0.866 176.807 176.117 -0.295 0.000 1.008 83 I CA -0.633 60.520 61.300 -0.245 0.000 1.226 83 I CB 1.859 39.651 38.000 -0.346 0.000 1.371 83 I HN 0.709 nan 8.210 nan 0.000 0.468 84 T N 1.818 116.253 114.554 -0.199 0.000 2.828 84 T HA 0.165 4.516 4.350 0.002 0.000 0.290 84 T C 0.993 175.640 174.700 -0.087 0.000 1.019 84 T CA -0.755 61.261 62.100 -0.140 0.000 1.031 84 T CB 1.063 69.881 68.868 -0.082 0.000 1.001 84 T HN 0.712 nan 8.240 nan 0.000 0.531 85 K N -0.387 119.983 120.400 -0.049 0.000 2.515 85 K HA 0.087 4.408 4.320 0.002 0.000 0.196 85 K C 1.738 178.357 176.600 0.031 0.000 1.038 85 K CA 1.285 57.569 56.287 -0.004 0.000 0.967 85 K CB -0.669 31.836 32.500 0.008 0.000 0.780 85 K HN 0.632 nan 8.250 nan 0.000 0.483 86 K N 1.056 121.469 120.400 0.022 0.000 2.404 86 K HA 0.311 4.632 4.320 0.002 0.000 0.194 86 K C 1.348 177.989 176.600 0.068 0.000 1.023 86 K CA 0.361 56.673 56.287 0.040 0.000 1.094 86 K CB -0.716 31.799 32.500 0.024 0.000 0.841 86 K HN 0.537 nan 8.250 nan 0.000 0.523 87 G N 0.723 109.570 108.800 0.079 0.000 2.143 87 G HA2 -0.216 3.745 3.960 0.002 0.000 0.249 87 G HA3 -0.216 3.745 3.960 0.002 0.000 0.249 87 G C 0.299 175.288 174.900 0.148 0.000 0.981 87 G CA 0.312 45.515 45.100 0.172 0.000 0.665 87 G HN 1.257 nan 8.290 nan 0.000 0.528 88 I N -1.490 119.111 120.570 0.052 0.000 2.488 88 I HA 0.786 4.957 4.170 0.002 0.000 0.299 88 I C 0.364 176.474 176.117 -0.013 0.000 0.984 88 I CA -1.464 59.855 61.300 0.032 0.000 1.250 88 I CB 1.199 39.202 38.000 0.005 0.000 1.389 88 I HN -0.016 nan 8.210 nan 0.000 0.488 89 I N 5.421 125.992 120.570 0.002 0.000 2.321 89 I HA 0.371 4.542 4.170 0.002 0.000 0.291 89 I C 0.017 176.072 176.117 -0.103 0.000 0.998 89 I CA -0.541 60.751 61.300 -0.014 0.000 1.227 89 I CB 1.032 39.079 38.000 0.079 0.000 1.368 89 I HN 0.549 nan 8.210 nan 0.000 0.466 90 K N 6.288 126.562 120.400 -0.209 0.000 2.164 90 K HA 0.535 4.856 4.320 0.002 0.000 0.258 90 K C -0.880 175.416 176.600 -0.506 0.000 0.951 90 K CA -0.519 55.541 56.287 -0.379 0.000 0.844 90 K CB 1.776 34.019 32.500 -0.429 0.000 1.099 90 K HN 0.547 nan 8.250 nan 0.000 0.435 91 E N 2.315 122.158 120.200 -0.596 0.000 2.248 91 E HA 0.307 4.658 4.350 0.002 0.000 0.267 91 E C -1.377 174.869 176.600 -0.589 0.000 0.877 91 E CA -0.699 55.417 56.400 -0.472 0.000 0.759 91 E CB 1.585 31.145 29.700 -0.234 0.000 1.182 91 E HN 0.327 nan 8.360 nan 0.000 0.418 92 Y N 0.709 120.926 120.300 -0.138 0.000 2.338 92 Y HA 0.259 4.810 4.550 0.001 0.000 0.328 92 Y C 0.119 175.956 175.900 -0.106 0.000 0.965 92 Y CA -0.958 57.084 58.100 -0.097 0.000 1.208 92 Y CB 1.728 40.148 38.460 -0.067 0.000 1.132 92 Y HN 0.305 nan 8.280 nan 0.000 0.469 93 T N 4.664 119.241 114.554 0.039 0.000 2.919 93 T HA 0.335 4.686 4.350 0.002 0.000 0.302 93 T C 0.337 175.047 174.700 0.015 0.000 1.031 93 T CA -0.469 61.635 62.100 0.005 0.000 1.127 93 T CB 0.399 69.263 68.868 -0.006 0.000 0.952 93 T HN 0.393 nan 8.240 nan 0.000 0.540 94 L N 5.136 126.358 121.223 -0.002 0.000 2.418 94 L HA 0.231 4.572 4.340 0.002 0.000 0.265 94 L C -0.731 176.144 176.870 0.009 0.000 1.143 94 L CA -1.969 52.878 54.840 0.012 0.000 0.809 94 L CB 0.632 42.704 42.059 0.022 0.000 1.124 94 L HN 0.475 nan 8.230 nan 0.000 0.456 95 P HA -0.125 nan 4.420 nan 0.000 0.216 95 P C -0.233 177.062 177.300 -0.007 0.000 1.150 95 P CA 1.233 64.328 63.100 -0.008 0.000 0.837 95 P CB 0.043 31.728 31.700 -0.025 0.000 0.786 96 N N 1.060 119.758 118.700 -0.004 0.000 2.419 96 N HA 0.248 4.989 4.740 0.002 0.000 0.277 96 N C -2.453 173.059 175.510 0.003 0.000 1.006 96 N CA -1.859 51.190 53.050 -0.003 0.000 0.923 96 N CB 0.597 39.081 38.487 -0.005 0.000 1.140 96 N HN 0.129 nan 8.380 nan 0.000 0.488 97 P HA 0.042 nan 4.420 nan 0.000 0.271 97 P C -0.832 176.473 177.300 0.008 0.000 1.244 97 P CA -0.175 62.927 63.100 0.004 0.000 0.793 97 P CB 0.523 32.224 31.700 0.003 0.000 0.984 98 D N 0.056 120.463 120.400 0.010 0.000 2.479 98 D HA 0.020 4.661 4.640 0.002 0.000 0.257 98 D C 1.061 177.372 176.300 0.018 0.000 1.230 98 D CA 0.864 54.871 54.000 0.013 0.000 0.912 98 D CB -0.223 40.586 40.800 0.014 0.000 1.130 98 D HN 0.142 nan 8.370 nan 0.000 0.515 99 S N 1.886 117.597 115.700 0.019 0.000 2.483 99 S HA 0.230 4.701 4.470 0.002 0.000 0.221 99 S C 0.826 175.440 174.600 0.024 0.000 1.030 99 S CA 0.242 58.457 58.200 0.025 0.000 0.925 99 S CB 0.155 63.377 63.200 0.037 0.000 0.795 99 S HN 0.748 nan 8.310 nan 0.000 0.511 100 A N 2.099 124.931 122.820 0.020 0.000 2.546 100 A HA -0.092 4.228 4.320 0.002 0.000 0.295 100 A C -2.567 175.034 177.584 0.029 0.000 1.455 100 A CA -0.116 51.930 52.037 0.015 0.000 0.730 100 A CB -1.911 17.089 19.000 0.000 0.000 1.111 100 A HN 0.344 nan 8.150 nan 0.000 0.411 101 P HA 0.273 nan 4.420 nan 0.000 0.269 101 P C 0.225 177.596 177.300 0.118 0.000 1.209 101 P CA 0.625 63.773 63.100 0.081 0.000 0.776 101 P CB 0.666 32.350 31.700 -0.026 0.000 0.876 102 Y N 2.783 123.075 120.300 -0.014 0.000 3.223 102 Y HA 0.405 4.956 4.550 0.002 0.000 0.159 102 Y C 1.205 177.077 175.900 -0.047 0.000 0.875 102 Y CA 0.818 58.883 58.100 -0.058 0.000 1.850 102 Y CB -0.106 38.271 38.460 -0.138 0.000 1.362 102 Y HN 0.427 nan 8.280 nan 0.000 0.341 103 G N 1.850 110.568 108.800 -0.137 0.000 2.569 103 G HA2 0.407 4.368 3.960 0.002 0.000 0.249 103 G HA3 0.407 4.368 3.960 0.002 0.000 0.249 103 G C -1.356 173.564 174.900 0.034 0.000 1.216 103 G CA -0.053 44.926 45.100 -0.201 0.000 0.845 103 G HN 0.448 nan 8.290 nan 0.000 0.568 104 I N -0.284 120.330 120.570 0.072 0.000 2.743 104 I HA 0.601 4.772 4.170 0.002 0.000 0.292 104 I C -0.653 175.565 176.117 0.168 0.000 1.343 104 I CA -0.340 61.057 61.300 0.162 0.000 1.038 104 I CB 2.453 40.538 38.000 0.142 0.000 1.311 104 I HN 0.770 nan 8.210 nan 0.000 0.426 105 T N 4.419 119.080 114.554 0.179 0.000 2.802 105 T HA 0.287 4.638 4.350 0.002 0.000 0.311 105 T C -1.715 173.066 174.700 0.135 0.000 1.405 105 T CA -0.508 61.683 62.100 0.152 0.000 1.016 105 T CB 1.657 70.622 68.868 0.161 0.000 1.352 105 T HN 0.732 nan 8.240 nan 0.000 0.498 106 E N 0.808 121.067 120.200 0.097 0.000 2.301 106 E HA 0.582 4.933 4.350 0.002 0.000 0.275 106 E C 0.382 177.053 176.600 0.118 0.000 1.030 106 E CA -0.570 55.880 56.400 0.083 0.000 0.852 106 E CB 0.752 30.479 29.700 0.045 0.000 1.060 106 E HN 0.766 nan 8.360 nan 0.000 0.401 107 G N 3.271 112.207 108.800 0.227 0.000 2.528 107 G HA2 0.208 4.169 3.960 0.002 0.000 0.289 107 G HA3 0.208 4.169 3.960 0.002 0.000 0.289 107 G C -1.608 173.354 174.900 0.104 0.000 1.192 107 G CA -1.110 44.090 45.100 0.168 0.000 0.921 107 G HN 0.554 nan 8.290 nan 0.000 0.512 108 P HA -0.119 nan 4.420 nan 0.000 0.219 108 P C 1.028 178.367 177.300 0.065 0.000 1.146 108 P CA 1.028 64.154 63.100 0.043 0.000 0.808 108 P CB 0.169 31.879 31.700 0.017 0.000 0.779 109 N N -1.164 117.595 118.700 0.098 0.000 2.336 109 N HA 0.047 4.788 4.740 0.002 0.000 0.189 109 N C 1.386 176.932 175.510 0.060 0.000 1.113 109 N CA 0.914 54.011 53.050 0.077 0.000 0.858 109 N CB -0.285 38.254 38.487 0.087 0.000 0.970 109 N HN 0.233 nan 8.380 nan 0.000 0.471 110 G N 0.054 108.893 108.800 0.066 0.000 2.259 110 G HA2 -0.235 3.726 3.960 0.002 0.000 0.217 110 G HA3 -0.235 3.726 3.960 0.002 0.000 0.217 110 G C -0.440 174.446 174.900 -0.023 0.000 1.001 110 G CA 0.031 45.148 45.100 0.028 0.000 0.627 110 G HN 0.426 nan 8.290 nan 0.000 0.501 111 D N 0.988 121.385 120.400 -0.004 0.000 2.443 111 D HA 0.346 4.987 4.640 0.002 0.000 0.234 111 D C 0.807 177.022 176.300 -0.142 0.000 1.172 111 D CA 0.276 54.196 54.000 -0.133 0.000 0.878 111 D CB 0.566 41.269 40.800 -0.163 0.000 1.204 111 D HN 0.155 nan 8.370 nan 0.000 0.453 112 I N 2.139 122.470 120.570 -0.398 0.000 2.312 112 I HA 0.191 4.362 4.170 0.002 0.000 0.290 112 I C -0.377 175.650 176.117 -0.151 0.000 1.008 112 I CA -0.565 60.529 61.300 -0.343 0.000 1.226 112 I CB 0.268 37.723 38.000 -0.908 0.000 1.371 112 I HN 0.249 nan 8.210 nan 0.000 0.468 113 W N 7.996 129.245 121.300 -0.084 0.000 2.512 113 W HA 0.617 5.278 4.660 0.001 0.000 0.335 113 W C -0.206 176.329 176.519 0.026 0.000 1.088 113 W CA -0.429 56.843 57.345 -0.122 0.000 1.236 113 W CB 1.080 30.474 29.460 -0.109 0.000 1.307 113 W HN 0.305 nan 8.180 nan 0.000 0.567 114 F N -0.947 119.088 119.950 0.142 0.000 2.686 114 F HA 0.788 5.315 4.527 0.001 0.000 0.311 114 F C -0.342 175.476 175.800 0.031 0.000 1.128 114 F CA -1.589 56.446 58.000 0.059 0.000 0.946 114 F CB 0.893 39.889 39.000 -0.007 0.000 1.336 114 F HN 0.213 nan 8.300 nan 0.000 0.457 115 T N -1.717 112.954 114.554 0.195 0.000 2.859 115 T HA 0.646 4.997 4.350 0.002 0.000 0.281 115 T C -0.992 173.784 174.700 0.126 0.000 1.005 115 T CA -0.702 61.432 62.100 0.055 0.000 1.025 115 T CB 1.818 70.701 68.868 0.025 0.000 0.977 115 T HN 0.733 nan 8.240 nan 0.000 0.458 116 E N 2.589 122.811 120.200 0.037 0.000 2.145 116 E HA 0.331 4.682 4.350 0.002 0.000 0.262 116 E C 0.749 177.320 176.600 -0.048 0.000 0.883 116 E CA -0.498 55.925 56.400 0.037 0.000 0.748 116 E CB 1.679 31.416 29.700 0.061 0.000 1.140 116 E HN 0.648 nan 8.360 nan 0.000 0.417 117 M N 1.597 121.127 119.600 -0.117 0.000 2.062 117 M HA -0.116 4.365 4.480 0.002 0.000 0.259 117 M C 1.211 177.461 176.300 -0.083 0.000 1.076 117 M CA 1.444 56.570 55.300 -0.289 0.000 1.122 117 M CB -0.307 31.895 32.600 -0.663 0.000 1.312 117 M HN 0.372 nan 8.290 nan 0.000 0.412 118 N N 0.576 119.271 118.700 -0.010 0.000 2.244 118 N HA -0.064 4.677 4.740 0.002 0.000 0.183 118 N C 1.733 177.270 175.510 0.045 0.000 1.016 118 N CA 1.424 54.518 53.050 0.073 0.000 0.866 118 N CB -0.777 37.750 38.487 0.066 0.000 0.980 118 N HN 0.459 nan 8.380 nan 0.000 0.430 119 G N 0.403 109.214 108.800 0.019 0.000 2.422 119 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 119 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 119 G C 0.444 175.346 174.900 0.004 0.000 1.140 119 G CA 0.601 45.708 45.100 0.012 0.000 0.775 119 G HN 0.433 nan 8.290 nan 0.000 0.545 120 N N -0.636 118.064 118.700 0.001 0.000 2.727 120 N HA -0.175 4.566 4.740 0.002 0.000 0.251 120 N C -0.045 175.446 175.510 -0.033 0.000 1.040 120 N CA 1.161 54.208 53.050 -0.004 0.000 0.712 120 N CB -0.927 37.574 38.487 0.022 0.000 0.912 120 N HN 0.861 nan 8.380 nan 0.000 0.545 121 R N -0.757 119.704 120.500 -0.066 0.000 2.604 121 R HA 0.441 4.782 4.340 0.002 0.000 0.261 121 R C -0.951 175.259 176.300 -0.151 0.000 1.080 121 R CA -1.093 54.953 56.100 -0.090 0.000 0.917 121 R CB 0.637 30.896 30.300 -0.068 0.000 1.252 121 R HN -0.054 nan 8.270 nan 0.000 0.456 122 I N 1.834 122.300 120.570 -0.174 0.000 2.519 122 I HA 0.372 4.543 4.170 0.002 0.000 0.287 122 I C 1.060 177.017 176.117 -0.268 0.000 1.047 122 I CA 0.137 61.312 61.300 -0.209 0.000 1.381 122 I CB 0.912 38.830 38.000 -0.138 0.000 1.417 122 I HN 0.901 nan 8.210 nan 0.000 0.540 123 G N 5.173 113.568 108.800 -0.676 0.000 2.601 123 G HA2 0.746 4.707 3.960 0.002 0.000 0.317 123 G HA3 0.746 4.707 3.960 0.002 0.000 0.317 123 G C -0.787 173.328 174.900 -1.309 0.000 1.246 123 G CA -0.708 43.605 45.100 -1.311 0.000 1.012 123 G HN 0.632 nan 8.290 nan 0.000 0.494 124 R N -0.746 119.065 120.500 -1.148 0.000 2.572 124 R HA 0.471 4.811 4.340 0.002 0.000 0.273 124 R C -2.220 173.811 176.300 -0.449 0.000 1.168 124 R CA -0.585 54.936 56.100 -0.965 0.000 1.021 124 R CB 1.354 30.956 30.300 -1.164 0.000 1.249 124 R HN 0.559 nan 8.270 nan 0.000 0.423 125 I N 3.238 123.597 120.570 -0.351 0.000 2.686 125 I HA 0.522 4.693 4.170 0.002 0.000 0.295 125 I C -0.819 175.059 176.117 -0.400 0.000 1.114 125 I CA -0.432 60.694 61.300 -0.290 0.000 1.038 125 I CB 2.519 40.396 38.000 -0.205 0.000 1.238 125 I HN 0.832 nan 8.210 nan 0.000 0.420 126 T N 1.202 115.573 114.554 -0.304 0.000 2.925 126 T HA 0.326 4.676 4.350 0.002 0.000 0.285 126 T C 0.710 175.334 174.700 -0.127 0.000 1.021 126 T CA -0.645 61.325 62.100 -0.216 0.000 1.042 126 T CB 1.746 70.532 68.868 -0.138 0.000 1.037 126 T HN 0.610 nan 8.240 nan 0.000 0.481 127 D N 1.545 121.950 120.400 0.007 0.000 2.154 127 D HA -0.138 4.503 4.640 0.002 0.000 0.190 127 D C -0.005 176.363 176.300 0.113 0.000 1.003 127 D CA 1.932 56.034 54.000 0.171 0.000 0.849 127 D CB -0.113 40.781 40.800 0.157 0.000 0.942 127 D HN 0.804 nan 8.370 nan 0.000 0.446 128 D N -0.823 119.609 120.400 0.053 0.000 2.316 128 D HA 0.356 4.997 4.640 0.002 0.000 0.245 128 D C 0.518 176.815 176.300 -0.005 0.000 1.171 128 D CA -0.412 53.619 54.000 0.052 0.000 0.856 128 D CB 1.221 42.045 40.800 0.041 0.000 1.090 128 D HN -0.044 nan 8.370 nan 0.000 0.476 129 G N 2.242 111.053 108.800 0.018 0.000 3.709 129 G HA2 -0.032 3.929 3.960 0.002 0.000 0.272 129 G HA3 -0.032 3.929 3.960 0.002 0.000 0.272 129 G C 0.377 175.207 174.900 -0.116 0.000 1.259 129 G CA -0.595 44.419 45.100 -0.144 0.000 1.512 129 G HN 0.181 nan 8.290 nan 0.000 0.625 130 K N 0.876 121.215 120.400 -0.102 0.000 2.350 130 K HA 0.307 4.628 4.320 0.002 0.000 0.279 130 K C -0.338 176.179 176.600 -0.138 0.000 1.027 130 K CA -0.098 56.132 56.287 -0.095 0.000 0.969 130 K CB 0.743 33.192 32.500 -0.085 0.000 0.954 130 K HN 0.179 nan 8.250 nan 0.000 0.474 131 I N 5.119 125.620 120.570 -0.116 0.000 2.465 131 I HA 0.398 4.569 4.170 0.002 0.000 0.291 131 I C 0.062 176.067 176.117 -0.187 0.000 1.014 131 I CA -0.842 60.380 61.300 -0.129 0.000 1.093 131 I CB 1.762 39.741 38.000 -0.035 0.000 1.267 131 I HN 0.495 nan 8.210 nan 0.000 0.431 132 R N 4.294 124.612 120.500 -0.303 0.000 2.686 132 R HA 0.746 5.086 4.340 0.002 0.000 0.283 132 R C -1.438 174.472 176.300 -0.650 0.000 0.978 132 R CA -0.863 54.990 56.100 -0.412 0.000 0.897 132 R CB 2.212 32.280 30.300 -0.386 0.000 1.192 132 R HN 0.533 nan 8.270 nan 0.000 0.457 133 E N 1.703 121.513 120.200 -0.651 0.000 2.281 133 E HA 0.396 4.747 4.350 0.002 0.000 0.262 133 E C -1.482 174.641 176.600 -0.795 0.000 0.933 133 E CA -1.007 55.009 56.400 -0.640 0.000 0.809 133 E CB 2.148 31.664 29.700 -0.307 0.000 1.242 133 E HN 0.510 nan 8.360 nan 0.000 0.418 134 Y N 0.185 120.412 120.300 -0.121 0.000 2.327 134 Y HA 0.267 4.818 4.550 0.002 0.000 0.325 134 Y C -0.306 175.546 175.900 -0.081 0.000 0.999 134 Y CA -1.088 56.966 58.100 -0.078 0.000 1.195 134 Y CB 1.487 39.922 38.460 -0.043 0.000 1.132 134 Y HN 0.421 nan 8.280 nan 0.000 0.455 135 E N 2.792 123.024 120.200 0.054 0.000 2.414 135 E HA 0.197 4.547 4.350 0.002 0.000 0.263 135 E C -0.672 175.943 176.600 0.024 0.000 1.000 135 E CA 0.087 56.497 56.400 0.016 0.000 0.914 135 E CB 0.550 30.254 29.700 0.006 0.000 0.948 135 E HN 0.543 nan 8.360 nan 0.000 0.444 136 L N 6.482 127.706 121.223 0.002 0.000 2.452 136 L HA 0.168 4.509 4.340 0.002 0.000 0.267 136 L C -1.076 175.801 176.870 0.011 0.000 1.188 136 L CA -1.285 53.560 54.840 0.008 0.000 0.821 136 L CB 0.395 42.456 42.059 0.004 0.000 1.102 136 L HN 0.659 nan 8.230 nan 0.000 0.470 137 P HA -0.062 nan 4.420 nan 0.000 0.216 137 P C -0.160 177.141 177.300 0.002 0.000 1.153 137 P CA 1.055 64.155 63.100 -0.001 0.000 0.844 137 P CB 0.208 31.899 31.700 -0.014 0.000 0.787 138 N N 0.990 119.695 118.700 0.008 0.000 2.473 138 N HA 0.084 4.825 4.740 0.002 0.000 0.291 138 N C 0.165 175.686 175.510 0.018 0.000 1.083 138 N CA -0.414 52.643 53.050 0.010 0.000 0.951 138 N CB 1.623 40.116 38.487 0.011 0.000 1.164 138 N HN 0.049 nan 8.380 nan 0.000 0.480 139 K N 1.081 121.490 120.400 0.014 0.000 2.412 139 K HA 0.070 4.391 4.320 0.002 0.000 0.284 139 K C 0.337 176.953 176.600 0.027 0.000 1.046 139 K CA 0.183 56.481 56.287 0.018 0.000 0.999 139 K CB -0.165 32.341 32.500 0.010 0.000 0.941 139 K HN 0.756 nan 8.250 nan 0.000 0.474 140 G N 3.692 112.517 108.800 0.043 0.000 2.351 140 G HA2 -0.232 3.729 3.960 0.002 0.000 0.297 140 G HA3 -0.232 3.729 3.960 0.002 0.000 0.297 140 G C 0.425 175.378 174.900 0.087 0.000 1.054 140 G CA 0.392 45.532 45.100 0.066 0.000 1.123 140 G HN 0.656 nan 8.290 nan 0.000 0.512 141 S N -0.610 115.151 115.700 0.101 0.000 2.461 141 S HA 0.060 4.531 4.470 0.002 0.000 0.228 141 S C 0.948 175.667 174.600 0.199 0.000 1.005 141 S CA 0.761 59.032 58.200 0.117 0.000 0.942 141 S CB -0.078 63.179 63.200 0.096 0.000 0.776 141 S HN 1.347 nan 8.310 nan 0.000 0.514 142 Y N 1.380 121.687 120.300 0.012 0.000 2.987 142 Y HA -0.147 4.404 4.550 0.002 0.000 0.177 142 Y C -2.573 173.340 175.900 0.022 0.000 1.560 142 Y CA -0.807 57.295 58.100 0.004 0.000 0.893 142 Y CB -1.482 36.976 38.460 -0.004 0.000 1.372 142 Y HN 0.168 nan 8.280 nan 0.000 0.397 143 P HA 0.272 nan 4.420 nan 0.000 0.275 143 P C -0.027 177.254 177.300 -0.033 0.000 1.228 143 P CA 0.259 63.368 63.100 0.014 0.000 0.786 143 P CB 2.026 33.677 31.700 -0.081 0.000 0.927 144 S N 1.282 117.041 115.700 0.099 0.000 3.465 144 S HA 0.335 4.806 4.470 0.002 0.000 0.179 144 S C 0.182 174.962 174.600 0.300 0.000 0.922 144 S CA -0.073 58.203 58.200 0.126 0.000 1.168 144 S CB -0.477 62.781 63.200 0.097 0.000 1.229 144 S HN 0.307 nan 8.310 nan 0.000 0.867 145 F N 1.537 121.687 119.950 0.335 0.000 2.444 145 F HA 0.519 5.047 4.527 0.002 0.000 0.331 145 F C 0.178 176.135 175.800 0.262 0.000 1.167 145 F CA 0.104 58.272 58.000 0.280 0.000 1.262 145 F CB 0.427 39.555 39.000 0.212 0.000 1.196 145 F HN 0.197 nan 8.300 nan 0.000 0.583 146 I N 1.098 121.926 120.570 0.430 0.000 2.644 146 I HA 0.381 4.552 4.170 0.002 0.000 0.291 146 I C -1.022 175.276 176.117 0.300 0.000 1.180 146 I CA 0.099 61.615 61.300 0.359 0.000 1.040 146 I CB 2.002 40.177 38.000 0.292 0.000 1.255 146 I HN 0.558 nan 8.210 nan 0.000 0.422 147 T N 6.374 121.092 114.554 0.273 0.000 2.883 147 T HA 0.525 4.876 4.350 0.002 0.000 0.301 147 T C -1.707 173.106 174.700 0.188 0.000 1.158 147 T CA -0.495 61.733 62.100 0.213 0.000 1.007 147 T CB 1.593 70.580 68.868 0.199 0.000 1.186 147 T HN 0.475 nan 8.240 nan 0.000 0.499 148 L N 3.393 124.696 121.223 0.133 0.000 2.257 148 L HA 0.783 5.123 4.340 0.002 0.000 0.290 148 L C 0.540 177.481 176.870 0.117 0.000 1.044 148 L CA 0.131 55.035 54.840 0.105 0.000 0.810 148 L CB 0.432 42.519 42.059 0.047 0.000 1.193 148 L HN 0.738 nan 8.230 nan 0.000 0.425 149 G N 2.091 111.011 108.800 0.200 0.000 2.562 149 G HA2 0.328 4.289 3.960 0.002 0.000 0.275 149 G HA3 0.328 4.289 3.960 0.002 0.000 0.275 149 G C 0.751 175.690 174.900 0.065 0.000 1.196 149 G CA 0.086 45.226 45.100 0.067 0.000 0.908 149 G HN 0.850 nan 8.290 nan 0.000 0.524 150 S N -0.658 115.041 115.700 -0.002 0.000 2.469 150 S HA -0.142 4.329 4.470 0.002 0.000 0.238 150 S C 1.302 175.929 174.600 0.045 0.000 0.998 150 S CA 1.542 59.751 58.200 0.015 0.000 0.957 150 S CB -0.089 63.103 63.200 -0.013 0.000 0.764 150 S HN 0.663 nan 8.310 nan 0.000 0.514 151 D N 1.037 121.495 120.400 0.097 0.000 2.325 151 D HA 0.054 4.695 4.640 0.002 0.000 0.225 151 D C 0.118 176.470 176.300 0.088 0.000 1.096 151 D CA -0.128 53.937 54.000 0.108 0.000 0.844 151 D CB -0.938 39.965 40.800 0.171 0.000 0.925 151 D HN 0.326 nan 8.370 nan 0.000 0.513 152 N N -0.500 118.247 118.700 0.078 0.000 2.753 152 N HA -0.173 4.568 4.740 0.002 0.000 0.251 152 N C -0.002 175.481 175.510 -0.045 0.000 1.097 152 N CA 1.063 54.124 53.050 0.019 0.000 0.786 152 N CB -1.603 36.887 38.487 0.005 0.000 1.137 152 N HN 0.537 nan 8.380 nan 0.000 0.566 153 A N 0.179 122.991 122.820 -0.012 0.000 2.282 153 A HA 0.725 5.045 4.320 0.002 0.000 0.319 153 A C 0.306 177.786 177.584 -0.173 0.000 1.121 153 A CA -0.494 51.429 52.037 -0.190 0.000 0.836 153 A CB 0.751 19.581 19.000 -0.284 0.000 1.146 153 A HN 0.152 nan 8.150 nan 0.000 0.494 154 L N 0.704 121.710 121.223 -0.362 0.000 2.292 154 L HA 0.407 4.748 4.340 0.002 0.000 0.284 154 L C -0.952 175.814 176.870 -0.174 0.000 1.065 154 L CA 0.320 55.042 54.840 -0.195 0.000 0.806 154 L CB 0.746 42.591 42.059 -0.356 0.000 1.175 154 L HN 0.700 nan 8.230 nan 0.000 0.431 155 W N 4.468 125.727 121.300 -0.068 0.000 2.573 155 W HA 0.645 5.306 4.660 0.002 0.000 0.326 155 W C -0.638 175.861 176.519 -0.033 0.000 1.049 155 W CA -0.450 56.781 57.345 -0.190 0.000 1.220 155 W CB 1.313 30.681 29.460 -0.154 0.000 1.373 155 W HN 0.230 nan 8.180 nan 0.000 0.507 156 F N -0.313 119.748 119.950 0.184 0.000 2.599 156 F HA 0.800 5.329 4.527 0.002 0.000 0.311 156 F C -0.025 175.833 175.800 0.096 0.000 1.076 156 F CA -1.691 56.394 58.000 0.141 0.000 0.937 156 F CB 0.682 39.736 39.000 0.090 0.000 1.282 156 F HN 0.175 nan 8.300 nan 0.000 0.460 157 T N -1.451 113.283 114.554 0.300 0.000 2.882 157 T HA 0.446 4.797 4.350 0.002 0.000 0.287 157 T C -0.567 174.272 174.700 0.231 0.000 0.992 157 T CA -0.743 61.450 62.100 0.155 0.000 1.076 157 T CB 1.456 70.413 68.868 0.149 0.000 0.961 157 T HN 0.759 nan 8.240 nan 0.000 0.490 158 E N 2.086 122.378 120.200 0.152 0.000 2.400 158 E HA 0.155 4.506 4.350 0.002 0.000 0.232 158 E C 0.897 177.579 176.600 0.136 0.000 0.988 158 E CA -0.470 56.030 56.400 0.167 0.000 0.823 158 E CB 0.455 30.249 29.700 0.157 0.000 1.246 158 E HN 0.665 nan 8.360 nan 0.000 0.441 159 N N 1.913 120.714 118.700 0.169 0.000 2.069 159 N HA -0.256 4.485 4.740 0.002 0.000 0.196 159 N C 1.167 176.754 175.510 0.129 0.000 1.024 159 N CA 1.679 54.831 53.050 0.171 0.000 0.869 159 N CB 0.395 39.029 38.487 0.245 0.000 1.035 159 N HN 0.415 nan 8.380 nan 0.000 0.434 160 Q N -0.077 119.802 119.800 0.132 0.000 2.163 160 Q HA 0.001 4.342 4.340 0.002 0.000 0.198 160 Q C 1.123 177.153 176.000 0.051 0.000 0.954 160 Q CA 0.675 56.512 55.803 0.057 0.000 0.851 160 Q CB -0.505 28.248 28.738 0.025 0.000 0.928 160 Q HN 0.340 nan 8.270 nan 0.000 0.459 161 N N 1.604 120.345 118.700 0.068 0.000 2.383 161 N HA -0.051 4.690 4.740 0.002 0.000 0.192 161 N C -0.311 175.223 175.510 0.039 0.000 1.141 161 N CA -0.027 53.053 53.050 0.049 0.000 0.851 161 N CB -0.279 38.242 38.487 0.056 0.000 0.976 161 N HN 0.239 nan 8.380 nan 0.000 0.465 162 N N -0.786 117.941 118.700 0.045 0.000 2.714 162 N HA -0.254 4.487 4.740 0.002 0.000 0.252 162 N C -1.312 174.209 175.510 0.017 0.000 1.014 162 N CA 0.397 53.469 53.050 0.037 0.000 0.735 162 N CB -0.833 37.675 38.487 0.036 0.000 0.924 162 N HN 0.314 nan 8.380 nan 0.000 0.540 163 A N 0.609 123.429 122.820 0.000 0.000 2.556 163 A HA 0.722 5.043 4.320 0.002 0.000 0.294 163 A C -0.725 176.800 177.584 -0.100 0.000 1.091 163 A CA -0.651 51.369 52.037 -0.028 0.000 0.704 163 A CB 1.275 20.274 19.000 -0.002 0.000 1.300 163 A HN 0.198 nan 8.150 nan 0.000 0.406 164 I N 1.767 122.263 120.570 -0.124 0.000 2.339 164 I HA 0.483 4.654 4.170 0.002 0.000 0.290 164 I C 0.813 176.859 176.117 -0.118 0.000 0.994 164 I CA -0.200 60.999 61.300 -0.167 0.000 1.191 164 I CB 0.592 38.464 38.000 -0.213 0.000 1.343 164 I HN 0.752 nan 8.210 nan 0.000 0.458 165 G N 5.873 114.386 108.800 -0.477 0.000 2.410 165 G HA2 0.640 4.601 3.960 0.002 0.000 0.330 165 G HA3 0.640 4.601 3.960 0.002 0.000 0.330 165 G C -0.589 173.453 174.900 -1.430 0.000 1.142 165 G CA -0.669 43.852 45.100 -0.965 0.000 0.902 165 G HN 0.585 nan 8.290 nan 0.000 0.491 166 R N 1.472 121.344 120.500 -1.047 0.000 2.513 166 R HA 0.571 4.912 4.340 0.002 0.000 0.301 166 R C -1.646 174.306 176.300 -0.581 0.000 0.968 166 R CA -0.730 54.677 56.100 -1.155 0.000 0.872 166 R CB 1.520 31.017 30.300 -1.339 0.000 1.177 166 R HN 0.471 nan 8.270 nan 0.000 0.444 167 I N 4.505 124.819 120.570 -0.426 0.000 2.447 167 I HA 0.328 4.499 4.170 0.002 0.000 0.287 167 I C -0.235 175.652 176.117 -0.383 0.000 1.023 167 I CA -0.345 60.807 61.300 -0.247 0.000 1.083 167 I CB 2.033 40.023 38.000 -0.016 0.000 1.245 167 I HN 0.771 nan 8.210 nan 0.000 0.434 168 T N 1.830 116.192 114.554 -0.320 0.000 2.810 168 T HA 0.201 4.551 4.350 0.002 0.000 0.277 168 T C 0.961 175.517 174.700 -0.241 0.000 0.973 168 T CA -0.391 61.545 62.100 -0.273 0.000 0.949 168 T CB 1.115 69.875 68.868 -0.180 0.000 1.075 168 T HN 0.673 nan 8.240 nan 0.000 0.537 169 E N 0.492 120.613 120.200 -0.131 0.000 2.160 169 E HA -0.135 4.216 4.350 0.002 0.000 0.195 169 E C 1.680 178.310 176.600 0.051 0.000 0.991 169 E CA 1.514 57.932 56.400 0.031 0.000 0.810 169 E CB -0.676 29.054 29.700 0.051 0.000 0.742 169 E HN 0.553 nan 8.360 nan 0.000 0.466 170 S N -0.685 114.986 115.700 -0.048 0.000 2.671 170 S HA 0.267 4.738 4.470 0.002 0.000 0.220 170 S C 1.302 175.798 174.600 -0.174 0.000 0.951 170 S CA 0.348 58.516 58.200 -0.054 0.000 0.932 170 S CB 0.143 63.317 63.200 -0.043 0.000 0.777 170 S HN 0.598 nan 8.310 nan 0.000 0.508 171 G N 2.316 110.869 108.800 -0.411 0.000 2.168 171 G HA2 -0.243 3.718 3.960 0.002 0.000 0.263 171 G HA3 -0.243 3.718 3.960 0.002 0.000 0.263 171 G C -0.461 174.207 174.900 -0.385 0.000 0.977 171 G CA -0.054 44.541 45.100 -0.841 0.000 0.659 171 G HN 0.511 nan 8.290 nan 0.000 0.533 172 D N 0.668 120.926 120.400 -0.237 0.000 2.426 172 D HA 0.236 4.877 4.640 0.002 0.000 0.261 172 D C 1.039 177.236 176.300 -0.172 0.000 1.245 172 D CA 0.635 54.537 54.000 -0.163 0.000 0.917 172 D CB 0.459 41.177 40.800 -0.138 0.000 1.123 172 D HN 0.417 nan 8.370 nan 0.000 0.508 173 I N 1.996 122.490 120.570 -0.128 0.000 2.392 173 I HA 0.216 4.387 4.170 0.002 0.000 0.295 173 I C 0.504 176.534 176.117 -0.144 0.000 0.985 173 I CA -0.375 60.869 61.300 -0.094 0.000 1.221 173 I CB 1.513 39.510 38.000 -0.005 0.000 1.366 173 I HN 0.185 nan 8.210 nan 0.000 0.467 174 T N 1.728 116.151 114.554 -0.218 0.000 2.916 174 T HA 0.565 4.916 4.350 0.002 0.000 0.298 174 T C -0.776 173.655 174.700 -0.448 0.000 1.031 174 T CA -1.038 60.859 62.100 -0.339 0.000 0.993 174 T CB 1.842 70.499 68.868 -0.351 0.000 1.045 174 T HN 0.487 nan 8.240 nan 0.000 0.454 175 E N 1.069 120.938 120.200 -0.552 0.000 2.238 175 E HA 0.573 4.923 4.350 0.002 0.000 0.267 175 E C -1.508 174.689 176.600 -0.671 0.000 0.887 175 E CA -0.834 55.300 56.400 -0.442 0.000 0.769 175 E CB 2.051 31.628 29.700 -0.205 0.000 1.187 175 E HN 0.560 nan 8.360 nan 0.000 0.416 176 F N 1.905 121.803 119.950 -0.085 0.000 2.445 176 F HA 0.301 4.829 4.527 0.002 0.000 0.348 176 F C 0.347 176.115 175.800 -0.052 0.000 1.125 176 F CA -1.078 56.892 58.000 -0.051 0.000 0.983 176 F CB 1.202 40.191 39.000 -0.017 0.000 1.198 176 F HN -0.012 nan 8.300 nan 0.000 0.436 177 K N 4.633 125.088 120.400 0.091 0.000 2.383 177 K HA 0.286 4.607 4.320 0.002 0.000 0.286 177 K C -0.034 176.605 176.600 0.065 0.000 1.051 177 K CA -0.076 56.241 56.287 0.050 0.000 0.974 177 K CB 0.935 33.449 32.500 0.022 0.000 0.968 177 K HN 0.644 nan 8.250 nan 0.000 0.475 178 I N 6.349 126.951 120.570 0.054 0.000 2.598 178 I HA -0.053 4.118 4.170 0.002 0.000 0.284 178 I C -1.184 174.966 176.117 0.054 0.000 1.140 178 I CA -1.480 59.866 61.300 0.076 0.000 1.420 178 I CB 0.515 38.578 38.000 0.106 0.000 1.387 178 I HN 0.373 nan 8.210 nan 0.000 0.553 179 P HA -0.139 nan 4.420 nan 0.000 0.217 179 P C 0.268 177.576 177.300 0.012 0.000 1.151 179 P CA 1.202 64.310 63.100 0.013 0.000 0.849 179 P CB -0.074 31.618 31.700 -0.013 0.000 0.787 180 T N 2.333 116.899 114.554 0.020 0.000 2.750 180 T HA 0.192 4.542 4.350 0.002 0.000 0.286 180 T C -2.394 172.324 174.700 0.031 0.000 0.911 180 T CA -1.102 61.011 62.100 0.021 0.000 1.130 180 T CB -0.069 68.813 68.868 0.023 0.000 0.873 180 T HN -0.010 nan 8.240 nan 0.000 0.536 181 P HA 0.226 nan 4.420 nan 0.000 0.265 181 P C 0.331 177.648 177.300 0.029 0.000 1.193 181 P CA 0.073 63.187 63.100 0.023 0.000 0.765 181 P CB 0.267 31.977 31.700 0.016 0.000 0.823 182 A N 2.724 125.563 122.820 0.031 0.000 2.704 182 A HA -0.222 4.099 4.320 0.002 0.000 0.299 182 A C 1.665 179.277 177.584 0.047 0.000 1.507 182 A CA 1.229 53.287 52.037 0.034 0.000 0.776 182 A CB -2.397 16.618 19.000 0.025 0.000 1.027 182 A HN 0.614 nan 8.150 nan 0.000 0.475 183 S N -0.562 115.173 115.700 0.059 0.000 2.461 183 S HA 0.349 4.820 4.470 0.002 0.000 0.228 183 S C 1.897 176.551 174.600 0.090 0.000 1.005 183 S CA 1.030 59.275 58.200 0.075 0.000 0.942 183 S CB -0.482 62.773 63.200 0.092 0.000 0.776 183 S HN 2.547 nan 8.310 nan 0.000 0.514 184 G N 3.349 112.202 108.800 0.088 0.000 2.381 184 G HA2 -0.159 3.802 3.960 0.002 0.000 0.281 184 G HA3 -0.159 3.802 3.960 0.002 0.000 0.281 184 G C -2.432 172.546 174.900 0.130 0.000 0.984 184 G CA -0.229 44.931 45.100 0.100 0.000 1.339 184 G HN 0.554 nan 8.290 nan 0.000 0.485 185 P HA 0.446 nan 4.420 nan 0.000 0.274 185 P C 0.624 178.033 177.300 0.182 0.000 1.231 185 P CA -0.284 62.922 63.100 0.177 0.000 0.790 185 P CB 2.093 33.854 31.700 0.101 0.000 0.951 186 V N 1.619 121.652 119.914 0.198 0.000 4.508 186 V HA 0.331 4.452 4.120 0.002 0.000 0.169 186 V C 1.294 177.507 176.094 0.198 0.000 1.084 186 V CA 0.728 63.170 62.300 0.237 0.000 1.371 186 V CB -1.018 30.928 31.823 0.205 0.000 1.878 186 V HN 0.663 nan 8.190 nan 0.000 0.506 187 G N 0.941 109.656 108.800 -0.142 0.000 2.380 187 G HA2 0.448 4.409 3.960 0.002 0.000 0.242 187 G HA3 0.448 4.409 3.960 0.002 0.000 0.242 187 G C -0.917 173.932 174.900 -0.086 0.000 1.298 187 G CA 0.410 45.186 45.100 -0.540 0.000 0.878 187 G HN 0.348 nan 8.290 nan 0.000 0.542 188 I N 0.821 121.367 120.570 -0.040 0.000 2.686 188 I HA 0.712 4.883 4.170 0.002 0.000 0.295 188 I C -0.376 175.814 176.117 0.123 0.000 1.114 188 I CA -0.493 60.894 61.300 0.145 0.000 1.038 188 I CB 2.622 40.748 38.000 0.210 0.000 1.238 188 I HN 0.627 nan 8.210 nan 0.000 0.420 189 T N 5.258 119.904 114.554 0.153 0.000 2.853 189 T HA 0.302 4.653 4.350 0.002 0.000 0.311 189 T C -1.516 173.271 174.700 0.146 0.000 1.307 189 T CA -0.721 61.461 62.100 0.137 0.000 1.019 189 T CB 1.541 70.473 68.868 0.107 0.000 1.264 189 T HN 0.636 nan 8.240 nan 0.000 0.497 190 K N 1.797 122.264 120.400 0.112 0.000 2.258 190 K HA 0.562 4.883 4.320 0.002 0.000 0.284 190 K C 0.441 177.113 176.600 0.119 0.000 1.051 190 K CA -0.435 55.908 56.287 0.092 0.000 0.923 190 K CB 0.354 32.887 32.500 0.055 0.000 1.046 190 K HN 0.703 nan 8.250 nan 0.000 0.474 191 G N 2.623 111.555 108.800 0.220 0.000 2.504 191 G HA2 0.017 3.978 3.960 0.002 0.000 0.288 191 G HA3 0.017 3.978 3.960 0.002 0.000 0.288 191 G C 0.379 175.318 174.900 0.065 0.000 1.182 191 G CA -0.682 44.473 45.100 0.092 0.000 0.894 191 G HN 0.764 nan 8.290 nan 0.000 0.521 192 N N 0.304 118.994 118.700 -0.016 0.000 2.573 192 N HA -0.080 4.661 4.740 0.002 0.000 0.187 192 N C 1.301 176.832 175.510 0.035 0.000 1.107 192 N CA 0.956 54.010 53.050 0.008 0.000 0.918 192 N CB 0.241 38.715 38.487 -0.020 0.000 0.966 192 N HN 0.700 nan 8.380 nan 0.000 0.448 193 D N -0.433 120.017 120.400 0.084 0.000 2.340 193 D HA -0.016 4.625 4.640 0.002 0.000 0.220 193 D C -0.094 176.253 176.300 0.078 0.000 1.039 193 D CA 0.100 54.160 54.000 0.100 0.000 0.866 193 D CB 0.155 41.055 40.800 0.166 0.000 0.913 193 D HN -0.137 nan 8.370 nan 0.000 0.523 194 D N -1.235 119.208 120.400 0.072 0.000 2.748 194 D HA -0.141 4.500 4.640 0.002 0.000 0.189 194 D C 0.418 176.684 176.300 -0.057 0.000 0.982 194 D CA 1.143 55.149 54.000 0.010 0.000 1.017 194 D CB -1.522 39.273 40.800 -0.008 0.000 1.076 194 D HN 0.536 nan 8.370 nan 0.000 0.446 195 A N 0.525 123.328 122.820 -0.028 0.000 2.313 195 A HA 0.518 4.839 4.320 0.002 0.000 0.261 195 A C 0.291 177.765 177.584 -0.184 0.000 1.090 195 A CA -0.215 51.697 52.037 -0.208 0.000 0.807 195 A CB 0.509 19.324 19.000 -0.308 0.000 1.055 195 A HN 0.128 nan 8.150 nan 0.000 0.492 196 L N 0.506 121.490 121.223 -0.398 0.000 2.264 196 L HA 0.317 4.658 4.340 0.002 0.000 0.289 196 L C -0.938 175.847 176.870 -0.141 0.000 1.044 196 L CA 0.013 54.708 54.840 -0.242 0.000 0.807 196 L CB -0.023 41.759 42.059 -0.461 0.000 1.192 196 L HN 0.770 nan 8.230 nan 0.000 0.425 197 W N 4.998 126.290 121.300 -0.012 0.000 2.570 197 W HA 0.654 5.315 4.660 0.001 0.000 0.337 197 W C -0.021 176.556 176.519 0.096 0.000 1.067 197 W CA -0.354 56.982 57.345 -0.015 0.000 1.229 197 W CB 1.372 30.789 29.460 -0.071 0.000 1.355 197 W HN 0.376 nan 8.180 nan 0.000 0.555 198 F N 0.395 120.416 119.950 0.117 0.000 2.686 198 F HA 0.797 5.325 4.527 0.002 0.000 0.311 198 F C -0.914 174.874 175.800 -0.021 0.000 1.128 198 F CA -1.900 56.116 58.000 0.028 0.000 0.946 198 F CB 0.381 39.388 39.000 0.011 0.000 1.336 198 F HN 0.256 nan 8.300 nan 0.000 0.457 199 V N -1.156 118.838 119.914 0.133 0.000 2.732 199 V HA 0.701 4.822 4.120 0.002 0.000 0.310 199 V C -0.934 175.243 176.094 0.140 0.000 1.053 199 V CA -0.688 61.604 62.300 -0.014 0.000 0.957 199 V CB 1.784 33.572 31.823 -0.058 0.000 1.018 199 V HN 0.896 nan 8.190 nan 0.000 0.452 200 E N 2.730 122.964 120.200 0.057 0.000 2.207 200 E HA 0.381 4.732 4.350 0.002 0.000 0.250 200 E C 0.420 177.076 176.600 0.092 0.000 0.890 200 E CA -0.363 56.105 56.400 0.112 0.000 0.749 200 E CB 2.176 31.931 29.700 0.092 0.000 1.193 200 E HN 0.790 nan 8.360 nan 0.000 0.423 201 I N 2.918 123.560 120.570 0.121 0.000 2.361 201 I HA -0.263 3.907 4.170 0.002 0.000 0.251 201 I C 1.173 177.364 176.117 0.124 0.000 1.133 201 I CA 1.161 62.544 61.300 0.137 0.000 1.413 201 I CB 0.293 38.383 38.000 0.150 0.000 1.073 201 I HN 0.575 nan 8.210 nan 0.000 0.424 202 I N -0.175 120.456 120.570 0.102 0.000 2.685 202 I HA 0.052 4.223 4.170 0.002 0.000 0.251 202 I C 2.576 178.735 176.117 0.070 0.000 1.102 202 I CA 1.316 62.668 61.300 0.086 0.000 1.442 202 I CB -2.034 36.011 38.000 0.074 0.000 1.194 202 I HN 0.198 nan 8.210 nan 0.000 0.448 203 G N 0.728 109.566 108.800 0.062 0.000 2.462 203 G HA2 -0.298 3.662 3.960 0.002 0.000 0.220 203 G HA3 -0.298 3.662 3.960 0.002 0.000 0.220 203 G C 0.868 175.788 174.900 0.033 0.000 1.121 203 G CA 0.849 45.975 45.100 0.043 0.000 0.758 203 G HN 0.622 nan 8.290 nan 0.000 0.559 204 N N -1.020 117.704 118.700 0.040 0.000 2.771 204 N HA -0.141 4.600 4.740 0.002 0.000 0.249 204 N C -0.805 174.703 175.510 -0.004 0.000 1.069 204 N CA 0.846 53.917 53.050 0.034 0.000 0.688 204 N CB -0.765 37.752 38.487 0.049 0.000 0.928 204 N HN 0.444 nan 8.380 nan 0.000 0.551 205 K N 0.607 120.982 120.400 -0.043 0.000 2.502 205 K HA 0.478 4.799 4.320 0.002 0.000 0.257 205 K C -0.448 176.040 176.600 -0.185 0.000 0.938 205 K CA -0.829 55.403 56.287 -0.091 0.000 0.819 205 K CB 1.436 33.881 32.500 -0.091 0.000 1.333 205 K HN -0.004 nan 8.250 nan 0.000 0.434 206 I N 2.234 122.688 120.570 -0.193 0.000 2.352 206 I HA 0.253 4.424 4.170 0.002 0.000 0.290 206 I C 0.732 176.677 176.117 -0.287 0.000 1.036 206 I CA -0.115 61.040 61.300 -0.241 0.000 1.336 206 I CB 0.598 38.516 38.000 -0.137 0.000 1.407 206 I HN 0.678 nan 8.210 nan 0.000 0.497 207 G N 6.428 114.759 108.800 -0.783 0.000 2.388 207 G HA2 0.611 4.572 3.960 0.002 0.000 0.330 207 G HA3 0.611 4.572 3.960 0.002 0.000 0.330 207 G C -0.518 173.665 174.900 -1.196 0.000 1.142 207 G CA -0.679 43.586 45.100 -1.393 0.000 0.908 207 G HN 0.582 nan 8.290 nan 0.000 0.473 208 R N 2.114 122.120 120.500 -0.823 0.000 2.513 208 R HA 0.594 4.935 4.340 0.002 0.000 0.301 208 R C -1.515 174.515 176.300 -0.450 0.000 0.968 208 R CA -0.741 54.839 56.100 -0.866 0.000 0.872 208 R CB 1.540 31.095 30.300 -1.242 0.000 1.177 208 R HN 0.498 nan 8.270 nan 0.000 0.444 209 I N 4.174 124.543 120.570 -0.335 0.000 2.498 209 I HA 0.335 4.506 4.170 0.002 0.000 0.290 209 I C 0.084 175.913 176.117 -0.479 0.000 1.032 209 I CA -0.426 60.690 61.300 -0.306 0.000 1.073 209 I CB 2.175 40.068 38.000 -0.178 0.000 1.251 209 I HN 0.843 nan 8.210 nan 0.000 0.426 210 T N 1.537 115.837 114.554 -0.424 0.000 2.732 210 T HA 0.139 4.490 4.350 0.002 0.000 0.287 210 T C 1.355 175.764 174.700 -0.486 0.000 0.993 210 T CA 0.207 62.068 62.100 -0.398 0.000 0.966 210 T CB 0.928 69.641 68.868 -0.259 0.000 1.047 210 T HN 0.745 nan 8.240 nan 0.000 0.527 211 T N -1.685 112.663 114.554 -0.343 0.000 2.951 211 T HA -0.094 4.257 4.350 0.002 0.000 0.268 211 T C 2.204 176.905 174.700 0.002 0.000 1.073 211 T CA 1.058 63.069 62.100 -0.148 0.000 1.134 211 T CB -0.912 67.950 68.868 -0.009 0.000 0.884 211 T HN 0.736 nan 8.240 nan 0.000 0.479 212 S N 1.165 116.808 115.700 -0.094 0.000 2.406 212 S HA 0.336 4.806 4.470 0.002 0.000 0.228 212 S C 2.014 176.506 174.600 -0.180 0.000 1.020 212 S CA 0.763 58.919 58.200 -0.073 0.000 0.965 212 S CB -0.702 62.457 63.200 -0.069 0.000 0.798 212 S HN 1.240 nan 8.310 nan 0.000 0.488 213 G N 0.123 108.713 108.800 -0.350 0.000 2.227 213 G HA2 -0.142 3.819 3.960 0.002 0.000 0.168 213 G HA3 -0.142 3.819 3.960 0.002 0.000 0.168 213 G C -0.302 174.371 174.900 -0.379 0.000 1.006 213 G CA -0.156 44.548 45.100 -0.660 0.000 0.684 213 G HN 0.479 nan 8.290 nan 0.000 0.489 214 E N 0.692 120.741 120.200 -0.253 0.000 2.324 214 E HA 0.420 4.771 4.350 0.002 0.000 0.271 214 E C 0.045 176.522 176.600 -0.206 0.000 1.028 214 E CA -0.015 56.275 56.400 -0.183 0.000 0.890 214 E CB 0.469 30.082 29.700 -0.144 0.000 1.004 214 E HN 0.421 nan 8.360 nan 0.000 0.431 215 I N 3.245 123.717 120.570 -0.162 0.000 2.377 215 I HA 0.248 4.418 4.170 0.002 0.000 0.293 215 I C 0.124 176.110 176.117 -0.219 0.000 0.987 215 I CA -0.534 60.667 61.300 -0.166 0.000 1.185 215 I CB 1.855 39.815 38.000 -0.066 0.000 1.341 215 I HN 0.411 nan 8.210 nan 0.000 0.455 216 T N 1.361 115.713 114.554 -0.335 0.000 2.900 216 T HA 0.630 4.981 4.350 0.002 0.000 0.295 216 T C -0.740 173.507 174.700 -0.755 0.000 1.044 216 T CA -0.994 60.817 62.100 -0.481 0.000 0.995 216 T CB 2.256 70.851 68.868 -0.456 0.000 1.072 216 T HN 0.520 nan 8.240 nan 0.000 0.473 217 E N 0.534 120.215 120.200 -0.865 0.000 2.312 217 E HA 0.641 4.992 4.350 0.002 0.000 0.267 217 E C -1.558 174.433 176.600 -1.015 0.000 0.894 217 E CA -0.900 55.013 56.400 -0.812 0.000 0.773 217 E CB 2.171 31.638 29.700 -0.389 0.000 1.241 217 E HN 0.608 nan 8.360 nan 0.000 0.432 218 F N 0.997 120.873 119.950 -0.122 0.000 2.562 218 F HA 0.385 4.913 4.527 0.002 0.000 0.319 218 F C -0.211 175.541 175.800 -0.080 0.000 1.154 218 F CA -1.215 56.739 58.000 -0.077 0.000 0.931 218 F CB 1.389 40.363 39.000 -0.043 0.000 1.198 218 F HN 0.044 nan 8.300 nan 0.000 0.444 219 K N 3.301 123.755 120.400 0.089 0.000 2.298 219 K HA 0.416 4.737 4.320 0.002 0.000 0.280 219 K C -0.413 176.221 176.600 0.057 0.000 1.032 219 K CA -0.063 56.248 56.287 0.041 0.000 0.958 219 K CB 0.760 33.274 32.500 0.023 0.000 0.978 219 K HN 0.534 nan 8.250 nan 0.000 0.472 220 I N 6.026 126.622 120.570 0.044 0.000 2.452 220 I HA 0.036 4.207 4.170 0.002 0.000 0.287 220 I C -1.411 174.743 176.117 0.062 0.000 1.079 220 I CA -1.762 59.585 61.300 0.077 0.000 1.387 220 I CB 1.087 39.145 38.000 0.097 0.000 1.404 220 I HN 0.528 nan 8.210 nan 0.000 0.522 221 P HA -0.114 nan 4.420 nan 0.000 0.216 221 P C 0.267 177.582 177.300 0.026 0.000 1.153 221 P CA 1.165 64.281 63.100 0.025 0.000 0.858 221 P CB -0.036 31.666 31.700 0.003 0.000 0.789 222 T N 2.229 116.804 114.554 0.036 0.000 2.779 222 T HA 0.233 4.584 4.350 0.002 0.000 0.296 222 T C -2.384 172.344 174.700 0.047 0.000 0.938 222 T CA -1.155 60.965 62.100 0.034 0.000 1.119 222 T CB 0.176 69.064 68.868 0.034 0.000 0.891 222 T HN -0.041 nan 8.240 nan 0.000 0.526 223 P HA 0.120 nan 4.420 nan 0.000 0.268 223 P C 0.454 177.786 177.300 0.053 0.000 1.205 223 P CA -0.010 63.115 63.100 0.041 0.000 0.771 223 P CB 0.161 31.879 31.700 0.030 0.000 0.858 224 N N 1.009 119.748 118.700 0.066 0.000 2.725 224 N HA -0.285 4.456 4.740 0.002 0.000 0.249 224 N C 0.939 176.514 175.510 0.108 0.000 1.103 224 N CA 0.453 53.555 53.050 0.086 0.000 0.707 224 N CB -0.939 37.592 38.487 0.073 0.000 1.043 224 N HN 0.445 nan 8.380 nan 0.000 0.553 225 A N 0.554 123.443 122.820 0.116 0.000 2.024 225 A HA -0.082 4.239 4.320 0.002 0.000 0.220 225 A C 1.020 178.732 177.584 0.214 0.000 1.164 225 A CA 1.693 53.817 52.037 0.145 0.000 0.643 225 A CB -0.188 18.912 19.000 0.167 0.000 0.806 225 A HN 0.587 nan 8.150 nan 0.000 0.451 226 R N -1.443 119.197 120.500 0.234 0.000 2.974 226 R HA -0.123 4.218 4.340 0.002 0.000 0.258 226 R C -2.688 173.831 176.300 0.365 0.000 0.892 226 R CA 0.460 56.752 56.100 0.321 0.000 0.664 226 R CB -1.659 28.933 30.300 0.486 0.000 1.478 226 R HN 0.447 nan 8.270 nan 0.000 0.498 227 P HA 0.015 nan 4.420 nan 0.000 0.279 227 P C -0.280 177.190 177.300 0.283 0.000 1.239 227 P CA 0.094 63.370 63.100 0.293 0.000 0.789 227 P CB 1.234 33.024 31.700 0.150 0.000 0.933 228 H N 2.875 122.066 119.070 0.201 0.000 2.311 228 H HA 0.511 5.068 4.556 0.001 0.000 0.289 228 H C -0.172 175.181 175.328 0.040 0.000 1.022 228 H CA 0.574 56.715 56.048 0.155 0.000 1.416 228 H CB 0.237 30.103 29.762 0.172 0.000 1.480 228 H HN 0.489 nan 8.280 nan 0.000 0.609 229 A N 0.980 123.765 122.820 -0.058 0.000 2.355 229 A HA 0.594 4.915 4.320 0.002 0.000 0.324 229 A C -1.230 176.330 177.584 -0.039 0.000 1.117 229 A CA -0.600 51.257 52.037 -0.300 0.000 0.785 229 A CB 0.734 19.640 19.000 -0.156 0.000 1.254 229 A HN 0.475 nan 8.150 nan 0.000 0.453 230 I N 0.764 121.271 120.570 -0.105 0.000 2.582 230 I HA 0.660 4.831 4.170 0.002 0.000 0.292 230 I C -0.454 175.700 176.117 0.062 0.000 1.066 230 I CA 0.025 61.361 61.300 0.060 0.000 1.053 230 I CB 2.282 40.314 38.000 0.053 0.000 1.241 230 I HN 0.688 nan 8.210 nan 0.000 0.421 231 T N 5.186 119.815 114.554 0.124 0.000 2.903 231 T HA 0.764 5.114 4.350 0.002 0.000 0.299 231 T C -0.925 173.826 174.700 0.086 0.000 1.093 231 T CA -0.423 61.750 62.100 0.122 0.000 1.002 231 T CB 1.444 70.416 68.868 0.173 0.000 1.127 231 T HN 0.703 nan 8.240 nan 0.000 0.488 232 A N 2.124 124.971 122.820 0.044 0.000 2.328 232 A HA 0.732 5.053 4.320 0.002 0.000 0.284 232 A C 0.831 178.349 177.584 -0.110 0.000 1.160 232 A CA 0.092 52.098 52.037 -0.052 0.000 0.818 232 A CB 0.231 19.204 19.000 -0.045 0.000 1.087 232 A HN 1.039 nan 8.150 nan 0.000 0.504 233 G N 0.316 108.972 108.800 -0.240 0.000 2.782 233 G HA2 0.611 4.572 3.960 0.002 0.000 0.201 233 G HA3 0.611 4.572 3.960 0.002 0.000 0.201 233 G C 0.413 174.961 174.900 -0.586 0.000 1.374 233 G CA -0.029 44.596 45.100 -0.792 0.000 1.039 233 G HN 1.376 nan 8.290 nan 0.000 0.576 234 A N -1.583 120.955 122.820 -0.469 0.000 2.425 234 A HA 0.569 4.890 4.320 0.002 0.000 0.242 234 A C 1.570 179.122 177.584 -0.054 0.000 1.077 234 A CA 1.165 53.168 52.037 -0.056 0.000 0.781 234 A CB -0.567 18.508 19.000 0.126 0.000 1.020 234 A HN 2.493 nan 8.150 nan 0.000 0.494 235 G N 0.488 109.283 108.800 -0.008 0.000 2.665 235 G HA2 -0.358 3.603 3.960 0.002 0.000 0.326 235 G HA3 -0.358 3.603 3.960 0.002 0.000 0.326 235 G C 0.848 175.698 174.900 -0.085 0.000 1.231 235 G CA 1.598 46.680 45.100 -0.031 0.000 0.992 235 G HN 1.898 nan 8.290 nan 0.000 0.549 236 I N -0.993 119.500 120.570 -0.127 0.000 3.956 236 I HA 0.384 4.554 4.170 0.002 0.000 0.333 236 I C -0.069 175.839 176.117 -0.348 0.000 1.302 236 I CA -0.193 60.984 61.300 -0.205 0.000 1.122 236 I CB -0.027 37.873 38.000 -0.166 0.000 1.013 236 I HN 0.072 nan 8.210 nan 0.000 0.405 237 D N 2.743 122.959 120.400 -0.307 0.000 2.506 237 D HA 0.356 4.997 4.640 0.002 0.000 0.234 237 D C -0.562 175.446 176.300 -0.487 0.000 1.143 237 D CA 0.935 54.682 54.000 -0.422 0.000 0.871 237 D CB 1.107 41.721 40.800 -0.311 0.000 1.190 237 D HN 0.189 nan 8.370 nan 0.000 0.459 238 L N 2.699 123.561 121.223 -0.603 0.000 2.446 238 L HA 0.382 4.723 4.340 0.002 0.000 0.268 238 L C -1.082 175.596 176.870 -0.319 0.000 0.975 238 L CA -0.676 53.899 54.840 -0.441 0.000 0.848 238 L CB 1.137 42.821 42.059 -0.625 0.000 1.225 238 L HN 0.372 nan 8.230 nan 0.000 0.410 239 W N 4.227 125.439 121.300 -0.147 0.000 2.449 239 W HA 0.681 5.342 4.660 0.001 0.000 0.331 239 W C -0.371 176.165 176.519 0.027 0.000 1.119 239 W CA -0.347 56.905 57.345 -0.155 0.000 1.240 239 W CB 1.361 30.693 29.460 -0.212 0.000 1.251 239 W HN 0.259 nan 8.180 nan 0.000 0.576 240 F N -0.706 119.310 119.950 0.110 0.000 2.628 240 F HA 0.592 5.120 4.527 0.001 0.000 0.309 240 F C -0.298 175.522 175.800 0.033 0.000 1.108 240 F CA -1.627 56.404 58.000 0.052 0.000 0.971 240 F CB 0.503 39.512 39.000 0.014 0.000 1.279 240 F HN 0.208 nan 8.300 nan 0.000 0.441 241 T N -0.545 114.122 114.554 0.188 0.000 2.761 241 T HA 0.312 4.663 4.350 0.002 0.000 0.296 241 T C -0.434 174.422 174.700 0.260 0.000 0.934 241 T CA -0.612 61.553 62.100 0.107 0.000 1.091 241 T CB 0.880 69.860 68.868 0.186 0.000 0.896 241 T HN 0.758 nan 8.240 nan 0.000 0.515 242 E N 2.638 122.937 120.200 0.166 0.000 1.998 242 E HA 0.116 4.467 4.350 0.002 0.000 0.257 242 E C -0.000 176.745 176.600 0.242 0.000 1.038 242 E CA -0.560 55.986 56.400 0.244 0.000 0.869 242 E CB 0.387 30.185 29.700 0.163 0.000 1.135 242 E HN 0.913 nan 8.360 nan 0.000 0.430 243 W N 4.026 125.413 121.300 0.145 0.000 2.333 243 W HA -0.122 4.539 4.660 0.002 0.000 0.316 243 W C 1.881 178.464 176.519 0.106 0.000 1.215 243 W CA 2.104 59.525 57.345 0.126 0.000 1.278 243 W CB -0.187 29.358 29.460 0.141 0.000 1.154 243 W HN 0.514 nan 8.180 nan 0.000 0.486 244 G N -0.502 108.356 108.800 0.098 0.000 2.448 244 G HA2 -0.032 3.929 3.960 0.002 0.000 0.218 244 G HA3 -0.032 3.929 3.960 0.002 0.000 0.218 244 G C 1.410 176.234 174.900 -0.128 0.000 1.135 244 G CA 0.815 45.805 45.100 -0.183 0.000 0.784 244 G HN 0.453 nan 8.290 nan 0.000 0.543 245 A N -0.148 122.661 122.820 -0.019 0.000 2.238 245 A HA 0.315 4.636 4.320 0.002 0.000 0.210 245 A C 1.147 178.711 177.584 -0.033 0.000 1.179 245 A CA 0.644 52.673 52.037 -0.012 0.000 0.827 245 A CB -0.251 18.770 19.000 0.036 0.000 0.856 245 A HN 0.344 nan 8.150 nan 0.000 0.488 246 N N -0.818 117.851 118.700 -0.051 0.000 2.727 246 N HA -0.151 4.590 4.740 0.002 0.000 0.251 246 N C -0.662 174.843 175.510 -0.009 0.000 1.040 246 N CA 1.320 54.349 53.050 -0.034 0.000 0.712 246 N CB -1.121 37.339 38.487 -0.045 0.000 0.912 246 N HN 0.686 nan 8.380 nan 0.000 0.545 247 K N -0.169 120.222 120.400 -0.015 0.000 2.509 247 K HA 0.556 4.877 4.320 0.002 0.000 0.266 247 K C -0.764 175.765 176.600 -0.119 0.000 0.987 247 K CA -0.954 55.309 56.287 -0.040 0.000 0.868 247 K CB 1.477 33.958 32.500 -0.031 0.000 1.421 247 K HN -0.068 nan 8.250 nan 0.000 0.444 248 I N 1.787 122.269 120.570 -0.147 0.000 2.362 248 I HA 0.300 4.471 4.170 0.002 0.000 0.289 248 I C 0.412 176.371 176.117 -0.264 0.000 0.994 248 I CA -0.305 60.840 61.300 -0.259 0.000 1.158 248 I CB 0.956 38.750 38.000 -0.344 0.000 1.315 248 I HN 0.705 nan 8.210 nan 0.000 0.451 249 G N 5.992 114.335 108.800 -0.761 0.000 2.400 249 G HA2 0.592 4.553 3.960 0.002 0.000 0.301 249 G HA3 0.592 4.553 3.960 0.002 0.000 0.301 249 G C -0.434 173.742 174.900 -1.208 0.000 1.154 249 G CA -0.585 43.746 45.100 -1.281 0.000 0.852 249 G HN 0.589 nan 8.290 nan 0.000 0.511 250 R N 2.485 122.532 120.500 -0.755 0.000 2.502 250 R HA 0.309 4.650 4.340 0.002 0.000 0.298 250 R C -1.499 174.499 176.300 -0.503 0.000 1.018 250 R CA -0.783 54.805 56.100 -0.854 0.000 0.899 250 R CB 1.446 30.987 30.300 -1.264 0.000 1.181 250 R HN 0.465 nan 8.270 nan 0.000 0.444 251 L N 5.379 126.363 121.223 -0.400 0.000 2.282 251 L HA 0.334 4.675 4.340 0.002 0.000 0.287 251 L C -0.411 176.179 176.870 -0.466 0.000 1.075 251 L CA 0.163 54.791 54.840 -0.353 0.000 0.839 251 L CB 1.079 42.941 42.059 -0.328 0.000 1.219 251 L HN 0.741 nan 8.230 nan 0.000 0.434 252 T N 0.843 115.169 114.554 -0.381 0.000 2.923 252 T HA 0.293 4.644 4.350 0.002 0.000 0.282 252 T C 0.292 174.843 174.700 -0.248 0.000 1.137 252 T CA -0.747 61.161 62.100 -0.320 0.000 0.958 252 T CB 0.454 69.173 68.868 -0.249 0.000 1.961 252 T HN 0.501 nan 8.240 nan 0.000 0.586 253 S N 2.107 117.705 115.700 -0.171 0.000 2.593 253 S HA 0.028 4.499 4.470 0.002 0.000 0.300 253 S C 0.734 175.257 174.600 -0.127 0.000 1.267 253 S CA -0.054 58.071 58.200 -0.125 0.000 1.065 253 S CB -0.441 62.711 63.200 -0.081 0.000 0.807 253 S HN 0.755 nan 8.310 nan 0.000 0.499 254 N N 1.627 120.261 118.700 -0.110 0.000 2.828 254 N HA -0.210 4.530 4.740 0.002 0.000 0.248 254 N C -0.448 174.973 175.510 -0.148 0.000 1.044 254 N CA 0.905 53.899 53.050 -0.093 0.000 0.851 254 N CB -1.569 36.880 38.487 -0.062 0.000 1.136 254 N HN 0.841 nan 8.380 nan 0.000 0.572 255 N N -1.516 117.033 118.700 -0.252 0.000 2.776 255 N HA -0.178 4.563 4.740 0.002 0.000 0.250 255 N C -0.420 174.879 175.510 -0.352 0.000 1.112 255 N CA 0.937 53.705 53.050 -0.471 0.000 0.733 255 N CB -1.301 36.696 38.487 -0.817 0.000 1.097 255 N HN 0.429 nan 8.380 nan 0.000 0.558 256 I N 1.575 122.009 120.570 -0.227 0.000 2.529 256 I HA 0.227 4.398 4.170 0.002 0.000 0.284 256 I C 1.276 177.289 176.117 -0.175 0.000 1.082 256 I CA -0.537 60.668 61.300 -0.158 0.000 1.406 256 I CB 0.405 38.329 38.000 -0.127 0.000 1.405 256 I HN 0.026 nan 8.210 nan 0.000 0.548 257 I N 6.104 126.605 120.570 -0.114 0.000 2.312 257 I HA 0.225 4.396 4.170 0.002 0.000 0.290 257 I C 0.425 176.454 176.117 -0.147 0.000 1.008 257 I CA -0.421 60.823 61.300 -0.093 0.000 1.226 257 I CB 0.732 38.761 38.000 0.049 0.000 1.371 257 I HN 0.527 nan 8.210 nan 0.000 0.468 258 E N 5.805 125.857 120.200 -0.247 0.000 2.242 258 E HA 0.443 4.794 4.350 0.002 0.000 0.275 258 E C -0.950 175.411 176.600 -0.400 0.000 1.002 258 E CA -0.692 55.500 56.400 -0.347 0.000 0.841 258 E CB 1.579 31.014 29.700 -0.441 0.000 1.109 258 E HN 0.489 nan 8.360 nan 0.000 0.394 259 E N 1.815 121.754 120.200 -0.434 0.000 2.244 259 E HA 0.225 4.576 4.350 0.002 0.000 0.260 259 E C -1.502 174.889 176.600 -0.348 0.000 0.884 259 E CA -0.467 55.744 56.400 -0.315 0.000 0.777 259 E CB 1.105 30.707 29.700 -0.164 0.000 1.197 259 E HN 0.363 nan 8.360 nan 0.000 0.416 260 Y N 3.312 123.542 120.300 -0.117 0.000 2.341 260 Y HA 0.280 4.831 4.550 0.001 0.000 0.340 260 Y C -1.983 173.884 175.900 -0.055 0.000 0.997 260 Y CA -2.614 55.452 58.100 -0.058 0.000 1.149 260 Y CB 0.720 39.165 38.460 -0.025 0.000 1.171 260 Y HN 0.328 nan 8.280 nan 0.000 0.494 261 P HA 0.224 nan 4.420 nan 0.000 0.278 261 P C 0.337 177.686 177.300 0.081 0.000 1.238 261 P CA -0.081 63.054 63.100 0.057 0.000 0.794 261 P CB 1.927 33.647 31.700 0.032 0.000 0.955 262 I N 0.612 121.222 120.570 0.067 0.000 2.385 262 I HA -0.137 4.034 4.170 0.002 0.000 0.244 262 I C 1.342 177.504 176.117 0.075 0.000 1.089 262 I CA 0.801 62.159 61.300 0.097 0.000 1.410 262 I CB -0.217 37.848 38.000 0.108 0.000 1.117 262 I HN 0.338 nan 8.210 nan 0.000 0.429 263 Q N 0.515 120.345 119.800 0.051 0.000 2.305 263 Q HA -0.213 4.128 4.340 0.002 0.000 0.203 263 Q C -0.314 175.706 176.000 0.034 0.000 0.663 263 Q CA 0.823 56.648 55.803 0.036 0.000 1.389 263 Q CB -1.680 27.079 28.738 0.034 0.000 1.566 263 Q HN 0.359 nan 8.270 nan 0.000 0.755 264 I N 2.337 122.934 120.570 0.044 0.000 2.421 264 I HA 0.081 4.252 4.170 0.002 0.000 0.291 264 I C 1.206 177.342 176.117 0.031 0.000 1.089 264 I CA 0.211 61.534 61.300 0.038 0.000 1.354 264 I CB 0.328 38.356 38.000 0.046 0.000 1.413 264 I HN 0.115 nan 8.210 nan 0.000 0.513 265 K N 3.892 124.303 120.400 0.018 0.000 2.494 265 K HA -0.035 4.286 4.320 0.002 0.000 0.273 265 K C 0.697 177.298 176.600 0.001 0.000 0.970 265 K CA 0.349 56.638 56.287 0.004 0.000 0.963 265 K CB 0.337 32.837 32.500 0.001 0.000 0.913 265 K HN 0.665 nan 8.250 nan 0.000 0.502 266 S N 0.704 116.388 115.700 -0.027 0.000 3.378 266 S HA -0.237 4.234 4.470 0.002 0.000 0.365 266 S C 0.619 175.215 174.600 -0.006 0.000 0.951 266 S CA 0.593 58.764 58.200 -0.050 0.000 1.274 266 S CB -0.953 62.223 63.200 -0.040 0.000 0.915 266 S HN 0.786 nan 8.310 nan 0.000 0.513 267 A N 0.876 123.705 122.820 0.016 0.000 2.081 267 A HA 0.270 4.591 4.320 0.002 0.000 0.214 267 A C 0.732 178.397 177.584 0.134 0.000 1.158 267 A CA 0.581 52.666 52.037 0.081 0.000 0.724 267 A CB -0.073 18.993 19.000 0.111 0.000 0.826 267 A HN 0.742 nan 8.150 nan 0.000 0.463 268 E N -0.539 119.719 120.200 0.096 0.000 2.313 268 E HA -0.112 4.239 4.350 0.002 0.000 0.190 268 E C -2.539 174.296 176.600 0.392 0.000 1.406 268 E CA 0.297 56.849 56.400 0.254 0.000 0.668 268 E CB -1.566 28.383 29.700 0.415 0.000 1.135 268 E HN 0.509 nan 8.360 nan 0.000 0.375 269 P HA 0.096 nan 4.420 nan 0.000 0.271 269 P C -0.204 177.309 177.300 0.355 0.000 1.220 269 P CA 0.407 63.731 63.100 0.374 0.000 0.768 269 P CB 1.701 33.558 31.700 0.262 0.000 0.848 270 A N 4.249 127.241 122.820 0.286 0.000 2.939 270 A HA 0.682 5.003 4.320 0.002 0.000 0.207 270 A C 0.930 178.703 177.584 0.315 0.000 1.881 270 A CA 0.331 52.434 52.037 0.109 0.000 1.796 270 A CB -0.591 18.311 19.000 -0.162 0.000 1.411 270 A HN 0.524 nan 8.150 nan 0.000 0.422 271 G N -0.462 108.452 108.800 0.188 0.000 2.544 271 G HA2 0.450 4.411 3.960 0.002 0.000 0.242 271 G HA3 0.450 4.411 3.960 0.002 0.000 0.242 271 G C -0.584 174.487 174.900 0.285 0.000 1.247 271 G CA 0.157 45.403 45.100 0.244 0.000 0.840 271 G HN 0.743 nan 8.290 nan 0.000 0.578 272 I N 0.040 120.763 120.570 0.255 0.000 2.722 272 I HA 0.556 4.727 4.170 0.002 0.000 0.295 272 I C -0.805 175.461 176.117 0.248 0.000 1.161 272 I CA -0.646 60.823 61.300 0.281 0.000 1.032 272 I CB 1.844 39.991 38.000 0.245 0.000 1.244 272 I HN 0.742 nan 8.210 nan 0.000 0.421 273 C N 5.645 125.118 119.300 0.287 0.000 3.340 273 C HA 0.727 5.188 4.460 0.002 0.000 0.333 273 C C -1.922 173.292 174.990 0.373 0.000 1.464 273 C CA -0.560 58.629 59.018 0.284 0.000 1.337 273 C CB 2.015 29.894 27.740 0.232 0.000 1.740 273 C HN 0.682 nan 8.230 nan 0.000 0.450 274 F N 2.216 122.261 119.950 0.158 0.000 2.573 274 F HA 0.401 4.928 4.527 0.001 0.000 0.316 274 F C 0.588 176.481 175.800 0.156 0.000 1.148 274 F CA -0.654 57.428 58.000 0.137 0.000 0.940 274 F CB 1.392 40.435 39.000 0.072 0.000 1.214 274 F HN 0.746 nan 8.300 nan 0.000 0.448 275 D N 2.497 122.718 120.400 -0.298 0.000 2.349 275 D HA 0.261 4.902 4.640 0.002 0.000 0.214 275 D C 1.309 177.356 176.300 -0.421 0.000 1.063 275 D CA 0.797 54.664 54.000 -0.223 0.000 0.847 275 D CB 1.010 41.803 40.800 -0.012 0.000 0.933 275 D HN 0.881 nan 8.370 nan 0.000 0.513 276 G N 1.794 109.933 108.800 -1.102 0.000 2.481 276 G HA2 -0.259 3.702 3.960 0.002 0.000 0.200 276 G HA3 -0.259 3.702 3.960 0.002 0.000 0.200 276 G C 1.025 175.582 174.900 -0.571 0.000 1.012 276 G CA 0.348 45.050 45.100 -0.662 0.000 0.676 276 G HN 0.407 nan 8.290 nan 0.000 0.488 277 E N -0.204 119.656 120.200 -0.566 0.000 2.441 277 E HA 0.203 4.554 4.350 0.002 0.000 0.207 277 E C 0.203 176.695 176.600 -0.179 0.000 0.803 277 E CA 0.963 57.237 56.400 -0.210 0.000 1.240 277 E CB 0.471 30.108 29.700 -0.105 0.000 1.233 277 E HN 0.300 nan 8.360 nan 0.000 0.590 278 T N 2.547 116.916 114.554 -0.307 0.000 2.786 278 T HA 0.514 4.865 4.350 0.002 0.000 0.283 278 T C -0.199 174.374 174.700 -0.211 0.000 0.992 278 T CA -0.515 61.413 62.100 -0.288 0.000 0.954 278 T CB 1.269 69.854 68.868 -0.472 0.000 0.934 278 T HN -0.030 nan 8.240 nan 0.000 0.440 279 I N 3.590 124.059 120.570 -0.168 0.000 2.421 279 I HA 0.173 4.344 4.170 0.002 0.000 0.291 279 I C -0.439 175.601 176.117 -0.128 0.000 1.089 279 I CA -0.048 61.177 61.300 -0.124 0.000 1.354 279 I CB -0.020 37.583 38.000 -0.662 0.000 1.413 279 I HN 0.551 nan 8.210 nan 0.000 0.513 280 W N 8.319 129.646 121.300 0.045 0.000 2.469 280 W HA 0.595 5.255 4.660 0.001 0.000 0.320 280 W C -0.430 176.188 176.519 0.166 0.000 1.086 280 W CA -0.542 56.820 57.345 0.029 0.000 1.211 280 W CB 1.040 30.499 29.460 -0.001 0.000 1.298 280 W HN 0.321 nan 8.180 nan 0.000 0.525 281 F N 1.009 121.091 119.950 0.220 0.000 2.591 281 F HA 0.879 5.407 4.527 0.001 0.000 0.309 281 F C -0.588 175.320 175.800 0.179 0.000 1.098 281 F CA -2.080 56.026 58.000 0.176 0.000 0.937 281 F CB 0.660 39.727 39.000 0.111 0.000 1.250 281 F HN 0.379 nan 8.300 nan 0.000 0.447 282 A N 5.080 128.071 122.820 0.284 0.000 2.328 282 A HA 0.742 5.063 4.320 0.002 0.000 0.284 282 A C -0.573 177.173 177.584 0.269 0.000 1.160 282 A CA -0.693 51.462 52.037 0.197 0.000 0.818 282 A CB 0.430 19.550 19.000 0.200 0.000 1.087 282 A HN 0.844 nan 8.150 nan 0.000 0.504 283 M N 2.324 122.043 119.600 0.199 0.000 2.114 283 M HA 0.226 4.707 4.480 0.002 0.000 0.332 283 M C 0.814 177.243 176.300 0.216 0.000 1.014 283 M CA -0.255 55.189 55.300 0.241 0.000 0.956 283 M CB 1.695 34.419 32.600 0.206 0.000 1.551 283 M HN 1.005 nan 8.290 nan 0.000 0.427 284 E N 1.636 122.001 120.200 0.274 0.000 2.171 284 E HA -0.156 4.195 4.350 0.002 0.000 0.197 284 E C 0.083 176.799 176.600 0.193 0.000 0.997 284 E CA 1.161 57.731 56.400 0.283 0.000 0.810 284 E CB 0.277 30.205 29.700 0.379 0.000 0.738 284 E HN 0.764 nan 8.360 nan 0.000 0.467 285 C N 2.601 122.002 119.300 0.168 0.000 3.305 285 C HA 0.069 4.530 4.460 0.002 0.000 0.566 285 C C -0.369 174.671 174.990 0.084 0.000 1.178 285 C CA -0.245 58.842 59.018 0.114 0.000 1.317 285 C CB -1.797 26.004 27.740 0.102 0.000 1.634 285 C HN 0.444 nan 8.230 nan 0.000 0.643 286 D N 0.705 121.151 120.400 0.078 0.000 3.068 286 D HA -0.149 4.492 4.640 0.002 0.000 0.218 286 D C 0.182 176.506 176.300 0.039 0.000 1.145 286 D CA 1.451 55.480 54.000 0.048 0.000 0.896 286 D CB -1.130 39.689 40.800 0.033 0.000 1.105 286 D HN 0.800 nan 8.370 nan 0.000 0.423 287 K N -0.812 119.616 120.400 0.047 0.000 2.522 287 K HA 0.767 5.087 4.320 0.002 0.000 0.275 287 K C -0.985 175.615 176.600 0.001 0.000 1.006 287 K CA -0.970 55.329 56.287 0.020 0.000 0.890 287 K CB 1.930 34.435 32.500 0.009 0.000 1.475 287 K HN -0.005 nan 8.250 nan 0.000 0.441 288 I N 0.709 121.252 120.570 -0.045 0.000 2.466 288 I HA 0.354 4.525 4.170 0.002 0.000 0.289 288 I C -0.339 175.610 176.117 -0.280 0.000 1.026 288 I CA -0.719 60.520 61.300 -0.100 0.000 1.078 288 I CB 2.303 40.323 38.000 0.033 0.000 1.249 288 I HN 0.857 nan 8.210 nan 0.000 0.429 289 G N 5.549 113.911 108.800 -0.730 0.000 2.343 289 G HA2 0.631 4.592 3.960 0.002 0.000 0.319 289 G HA3 0.631 4.592 3.960 0.002 0.000 0.319 289 G C -0.988 173.338 174.900 -0.957 0.000 1.126 289 G CA -0.540 43.888 45.100 -1.121 0.000 0.889 289 G HN 0.619 nan 8.290 nan 0.000 0.457 290 K N 0.691 120.738 120.400 -0.588 0.000 2.316 290 K HA 0.765 5.086 4.320 0.002 0.000 0.251 290 K C -1.593 174.806 176.600 -0.335 0.000 0.934 290 K CA -1.140 54.766 56.287 -0.634 0.000 0.802 290 K CB 2.664 34.563 32.500 -1.002 0.000 1.171 290 K HN 0.328 nan 8.250 nan 0.000 0.426 291 L N 1.749 122.781 121.223 -0.317 0.000 2.504 291 L HA 0.366 4.707 4.340 0.002 0.000 0.265 291 L C -1.317 175.461 176.870 -0.153 0.000 0.975 291 L CA 0.179 54.891 54.840 -0.212 0.000 0.864 291 L CB 1.755 43.653 42.059 -0.270 0.000 1.212 291 L HN 0.921 nan 8.230 nan 0.000 0.416 292 T N 1.871 116.391 114.554 -0.057 0.000 2.925 292 T HA 0.637 4.988 4.350 0.002 0.000 0.285 292 T C -0.215 174.422 174.700 -0.105 0.000 1.021 292 T CA -0.798 61.287 62.100 -0.025 0.000 1.042 292 T CB 1.808 70.608 68.868 -0.115 0.000 1.037 292 T HN 0.633 nan 8.240 nan 0.000 0.481 293 L N 2.171 123.133 121.223 -0.434 0.000 2.349 293 L HA 0.594 4.935 4.340 0.002 0.000 0.275 293 L C -0.812 175.795 176.870 -0.438 0.000 1.115 293 L CA -0.234 54.010 54.840 -0.993 0.000 0.820 293 L CB -0.067 41.444 42.059 -0.913 0.000 1.135 293 L HN 0.676 nan 8.230 nan 0.000 0.445 294 I N 0.000 120.352 120.570 -0.363 0.000 2.984 294 I HA 0.000 4.171 4.170 0.002 0.000 0.288 294 I CA 0.000 61.191 61.300 -0.182 0.000 1.566 294 I CB 0.000 37.933 38.000 -0.111 0.000 1.214 294 I HN 0.000 nan 8.210 nan 0.000 0.494