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 1jlr_1_D DATA FIRST_RESID 10 DATA SEQUENCE LLVDPRYSTN DQEESILQDI ITRFPNVVLM KQTAQLRAMM TIIRDKETPK DATA SEQUENCE EEFVFYADRL IRLLIEEALN ELPFQKKEVT TPLDVSYHGV SFYSKICGVS DATA SEQUENCE IVRAGESMES GLRAVCRGVR IGKILIQRDE TTAEPKLIYE KLPADIRERW DATA SEQUENCE VMLLDPMCAT AGSVCKAIEV LLRLGVKEER IIFVNILAAP QGIERVFKEY DATA SEQUENCE PKVRMVTAAV DICLNSRYYI VPGIGDFGDR YFGTM 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.886 176.870 0.027 0.000 1.165 10 L CA 0.000 54.859 54.840 0.032 0.000 0.813 10 L CB 0.000 42.075 42.059 0.027 0.000 0.961 11 L N 0.633 121.870 121.223 0.024 0.000 2.331 11 L HA 0.872 5.212 4.340 -0.000 0.000 0.275 11 L C -0.302 176.579 176.870 0.018 0.000 1.022 11 L CA -1.285 53.562 54.840 0.013 0.000 0.812 11 L CB 2.034 44.095 42.059 0.003 0.000 1.257 11 L HN 0.091 nan 8.230 nan 0.000 0.435 12 V N 1.091 121.000 119.914 -0.008 0.000 2.667 12 V HA 0.264 4.384 4.120 -0.000 0.000 0.308 12 V C -0.306 175.697 176.094 -0.153 0.000 1.048 12 V CA -0.807 61.473 62.300 -0.034 0.000 0.928 12 V CB 1.998 33.800 31.823 -0.035 0.000 1.004 12 V HN 0.631 nan 8.190 nan 0.000 0.444 13 D N 3.996 124.246 120.400 -0.251 0.000 2.351 13 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 13 D C -1.675 174.313 176.300 -0.520 0.000 1.137 13 D CA -1.477 52.344 54.000 -0.299 0.000 0.879 13 D CB 2.241 42.966 40.800 -0.125 0.000 1.181 13 D HN 0.211 nan 8.370 nan 0.000 0.448 14 P HA -0.129 nan 4.420 nan 0.000 0.215 14 P C 1.299 178.472 177.300 -0.212 0.000 1.153 14 P CA 0.855 63.821 63.100 -0.224 0.000 0.853 14 P CB 0.301 31.930 31.700 -0.117 0.000 0.788 15 R N -0.313 120.097 120.500 -0.150 0.000 2.159 15 R HA -0.181 4.159 4.340 -0.000 0.000 0.249 15 R C 1.357 177.662 176.300 0.008 0.000 1.136 15 R CA 1.600 57.678 56.100 -0.036 0.000 0.951 15 R CB -2.169 28.162 30.300 0.052 0.000 0.876 15 R HN 0.438 nan 8.270 nan 0.000 0.440 16 Y N -1.185 119.116 120.300 0.001 0.000 2.432 16 Y HA 0.583 5.133 4.550 -0.000 0.000 0.322 16 Y C 0.275 176.176 175.900 0.002 0.000 1.246 16 Y CA -1.531 56.569 58.100 0.000 0.000 1.268 16 Y CB 0.781 39.241 38.460 -0.001 0.000 1.276 16 Y HN -0.160 nan 8.280 nan 0.000 0.499 17 S N 1.140 116.986 115.700 0.242 0.000 2.562 17 S HA 0.461 4.931 4.470 -0.000 0.000 0.275 17 S C -0.262 174.494 174.600 0.261 0.000 1.281 17 S CA -0.452 57.837 58.200 0.148 0.000 1.045 17 S CB -0.094 63.163 63.200 0.094 0.000 0.962 17 S HN 0.939 nan 8.310 nan 0.000 0.503 18 T N 3.191 117.846 114.554 0.169 0.000 2.874 18 T HA 0.441 4.791 4.350 -0.000 0.000 0.281 18 T C 0.005 174.770 174.700 0.110 0.000 0.994 18 T CA -0.876 61.336 62.100 0.185 0.000 1.015 18 T CB 0.221 69.163 68.868 0.124 0.000 1.028 18 T HN 0.597 nan 8.240 nan 0.000 0.523 19 N N 1.164 119.919 118.700 0.092 0.000 2.463 19 N HA 0.200 4.940 4.740 -0.000 0.000 0.270 19 N C -0.554 174.987 175.510 0.051 0.000 1.205 19 N CA -0.622 52.464 53.050 0.059 0.000 0.974 19 N CB 0.291 38.805 38.487 0.046 0.000 1.197 19 N HN 0.671 nan 8.380 nan 0.000 0.504 20 D N 1.368 121.792 120.400 0.040 0.000 2.479 20 D HA -0.101 4.539 4.640 -0.000 0.000 0.257 20 D C -0.227 176.095 176.300 0.036 0.000 1.230 20 D CA 0.375 54.396 54.000 0.035 0.000 0.912 20 D CB 0.164 40.981 40.800 0.029 0.000 1.130 20 D HN 0.546 nan 8.370 nan 0.000 0.515 21 Q N -0.150 119.671 119.800 0.035 0.000 2.465 21 Q HA -0.281 4.059 4.340 -0.000 0.000 0.248 21 Q C 0.920 176.946 176.000 0.043 0.000 0.819 21 Q CA 1.295 57.119 55.803 0.036 0.000 1.219 21 Q CB -1.391 27.368 28.738 0.034 0.000 1.472 21 Q HN 0.791 nan 8.270 nan 0.000 0.630 22 E N 1.247 121.477 120.200 0.049 0.000 2.047 22 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 22 E C 1.656 178.290 176.600 0.056 0.000 0.987 22 E CA 1.414 57.848 56.400 0.058 0.000 0.799 22 E CB 0.124 29.868 29.700 0.074 0.000 0.752 22 E HN 0.358 nan 8.360 nan 0.000 0.449 23 E N 0.407 120.637 120.200 0.050 0.000 2.118 23 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 23 E C 1.901 178.523 176.600 0.036 0.000 0.992 23 E CA 1.508 57.932 56.400 0.039 0.000 0.804 23 E CB -0.388 29.328 29.700 0.026 0.000 0.741 23 E HN 0.138 nan 8.360 nan 0.000 0.458 24 S N -0.740 114.982 115.700 0.035 0.000 2.335 24 S HA -0.083 4.387 4.470 -0.000 0.000 0.216 24 S C 1.861 176.486 174.600 0.042 0.000 1.032 24 S CA 1.246 59.466 58.200 0.033 0.000 1.000 24 S CB -0.340 62.878 63.200 0.031 0.000 0.928 24 S HN 0.330 nan 8.310 nan 0.000 0.434 25 I N 1.705 122.304 120.570 0.050 0.000 2.208 25 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 25 I C 2.344 178.503 176.117 0.070 0.000 1.097 25 I CA 1.049 62.387 61.300 0.062 0.000 1.363 25 I CB -1.538 36.499 38.000 0.062 0.000 1.051 25 I HN 0.321 nan 8.210 nan 0.000 0.413 26 L N 0.375 121.635 121.223 0.062 0.000 2.012 26 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 26 L C 2.660 179.567 176.870 0.062 0.000 1.073 26 L CA 1.783 56.661 54.840 0.063 0.000 0.748 26 L CB -1.057 41.036 42.059 0.057 0.000 0.891 26 L HN 0.259 nan 8.230 nan 0.000 0.431 27 Q N -0.565 119.263 119.800 0.048 0.000 2.079 27 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 27 Q C 1.909 177.931 176.000 0.038 0.000 0.974 27 Q CA 1.914 57.739 55.803 0.036 0.000 0.840 27 Q CB -0.405 28.346 28.738 0.023 0.000 0.898 27 Q HN 0.502 nan 8.270 nan 0.000 0.430 28 D N -0.595 119.833 120.400 0.046 0.000 2.104 28 D HA -0.164 4.475 4.640 -0.000 0.000 0.194 28 D C 1.643 177.991 176.300 0.081 0.000 0.994 28 D CA 1.430 55.457 54.000 0.044 0.000 0.830 28 D CB -0.113 40.722 40.800 0.059 0.000 0.959 28 D HN 0.327 nan 8.370 nan 0.000 0.452 29 I N 0.852 121.514 120.570 0.154 0.000 2.226 29 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 29 I C 2.322 178.583 176.117 0.240 0.000 1.100 29 I CA 0.626 62.105 61.300 0.298 0.000 1.374 29 I CB -0.946 37.188 38.000 0.224 0.000 1.057 29 I HN 0.160 nan 8.210 nan 0.000 0.413 30 I N 0.754 121.396 120.570 0.119 0.000 2.127 30 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 30 I C 2.779 178.910 176.117 0.023 0.000 1.075 30 I CA 2.176 63.519 61.300 0.071 0.000 1.334 30 I CB -1.758 36.268 38.000 0.044 0.000 1.040 30 I HN 0.282 nan 8.210 nan 0.000 0.405 31 T N -0.106 114.442 114.554 -0.011 0.000 2.857 31 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 31 T C 2.140 176.752 174.700 -0.147 0.000 1.048 31 T CA 1.244 63.308 62.100 -0.061 0.000 1.139 31 T CB -0.006 68.831 68.868 -0.053 0.000 0.874 31 T HN 0.172 nan 8.240 nan 0.000 0.455 32 R N -0.987 119.374 120.500 -0.232 0.000 2.115 32 R HA 0.153 4.493 4.340 -0.000 0.000 0.226 32 R C -0.393 175.390 176.300 -0.862 0.000 1.100 32 R CA 0.846 56.605 56.100 -0.569 0.000 0.980 32 R CB 0.018 29.868 30.300 -0.750 0.000 0.875 32 R HN 0.402 nan 8.270 nan 0.000 0.445 33 F N -0.500 119.359 119.950 -0.151 0.000 2.430 33 F HA 0.365 4.892 4.527 -0.000 0.000 0.362 33 F C -1.787 173.846 175.800 -0.278 0.000 1.103 33 F CA -2.770 55.037 58.000 -0.321 0.000 1.045 33 F CB 1.930 40.640 39.000 -0.484 0.000 1.276 33 F HN -0.153 nan 8.300 nan 0.000 0.444 34 P HA -0.115 nan 4.420 nan 0.000 0.218 34 P C 0.552 177.824 177.300 -0.047 0.000 1.149 34 P CA 1.409 64.468 63.100 -0.067 0.000 0.817 34 P CB 0.221 31.884 31.700 -0.061 0.000 0.785 35 N N -0.673 117.953 118.700 -0.123 0.000 2.398 35 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 35 N C 0.185 175.765 175.510 0.116 0.000 1.122 35 N CA -0.222 52.828 53.050 0.000 0.000 0.866 35 N CB 0.333 38.876 38.487 0.093 0.000 0.970 35 N HN 0.085 nan 8.380 nan 0.000 0.462 36 V N -0.621 119.330 119.914 0.061 0.000 2.612 36 V HA 0.607 4.727 4.120 -0.000 0.000 0.301 36 V C -0.071 176.081 176.094 0.097 0.000 1.046 36 V CA -0.692 61.706 62.300 0.163 0.000 0.946 36 V CB 1.706 33.638 31.823 0.181 0.000 1.003 36 V HN -0.134 nan 8.190 nan 0.000 0.459 37 V N 5.851 125.815 119.914 0.082 0.000 2.483 37 V HA 0.574 4.694 4.120 -0.000 0.000 0.297 37 V C -0.861 175.253 176.094 0.033 0.000 1.027 37 V CA -0.642 61.691 62.300 0.054 0.000 0.855 37 V CB 1.384 33.240 31.823 0.055 0.000 0.995 37 V HN 1.050 nan 8.190 nan 0.000 0.424 38 L N 6.751 127.993 121.223 0.033 0.000 2.276 38 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 38 L C 0.568 177.449 176.870 0.019 0.000 1.061 38 L CA -0.458 54.395 54.840 0.022 0.000 0.807 38 L CB 1.622 43.700 42.059 0.033 0.000 1.177 38 L HN 0.749 nan 8.230 nan 0.000 0.429 39 M N 3.762 123.367 119.600 0.008 0.000 2.252 39 M HA -0.017 4.463 4.480 -0.000 0.000 0.329 39 M C 0.439 176.753 176.300 0.023 0.000 1.101 39 M CA 0.404 55.711 55.300 0.010 0.000 1.117 39 M CB 0.227 32.826 32.600 -0.001 0.000 1.563 39 M HN 0.441 nan 8.290 nan 0.000 0.445 40 K N 2.547 122.962 120.400 0.026 0.000 2.472 40 K HA -0.069 4.251 4.320 -0.000 0.000 0.280 40 K C -0.329 176.301 176.600 0.050 0.000 1.028 40 K CA 0.057 56.365 56.287 0.035 0.000 1.045 40 K CB 0.581 33.099 32.500 0.030 0.000 0.902 40 K HN 0.415 nan 8.250 nan 0.000 0.478 41 Q N 3.581 123.424 119.800 0.071 0.000 2.815 41 Q HA 0.020 4.360 4.340 -0.000 0.000 0.235 41 Q C -0.076 176.026 176.000 0.169 0.000 1.354 41 Q CA 0.103 55.981 55.803 0.125 0.000 0.953 41 Q CB 0.006 28.845 28.738 0.169 0.000 1.613 41 Q HN 0.699 nan 8.270 nan 0.000 0.572 42 T N -3.416 111.217 114.554 0.132 0.000 2.847 42 T HA 0.529 4.879 4.350 -0.000 0.000 0.279 42 T C 1.341 176.167 174.700 0.210 0.000 0.984 42 T CA -0.194 61.989 62.100 0.137 0.000 0.988 42 T CB 1.425 70.339 68.868 0.077 0.000 1.040 42 T HN 0.309 nan 8.240 nan 0.000 0.528 43 A N 0.304 123.243 122.820 0.198 0.000 1.933 43 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 43 A C 2.459 180.099 177.584 0.094 0.000 1.175 43 A CA 1.022 53.191 52.037 0.219 0.000 0.628 43 A CB -0.903 18.195 19.000 0.162 0.000 0.814 43 A HN 0.818 nan 8.150 nan 0.000 0.444 44 Q N -0.904 118.938 119.800 0.069 0.000 2.050 44 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 44 Q C 2.154 178.164 176.000 0.016 0.000 0.980 44 Q CA 1.616 57.444 55.803 0.041 0.000 0.840 44 Q CB -0.572 28.193 28.738 0.044 0.000 0.898 44 Q HN 0.614 nan 8.270 nan 0.000 0.424 45 L N 0.918 122.151 121.223 0.017 0.000 2.079 45 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 45 L C 2.385 179.215 176.870 -0.066 0.000 1.081 45 L CA 1.777 56.610 54.840 -0.012 0.000 0.752 45 L CB -0.397 41.663 42.059 0.003 0.000 0.896 45 L HN 0.007 nan 8.230 nan 0.000 0.433 46 R N -0.027 120.409 120.500 -0.107 0.000 2.075 46 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 46 R C 2.221 178.407 176.300 -0.190 0.000 1.126 46 R CA 1.503 57.446 56.100 -0.261 0.000 0.963 46 R CB -0.874 29.087 30.300 -0.563 0.000 0.858 46 R HN 0.506 nan 8.270 nan 0.000 0.435 47 A N -0.064 122.687 122.820 -0.116 0.000 1.972 47 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 47 A C 2.170 179.656 177.584 -0.164 0.000 1.169 47 A CA 1.750 53.719 52.037 -0.113 0.000 0.635 47 A CB -0.435 18.529 19.000 -0.059 0.000 0.810 47 A HN 0.366 nan 8.150 nan 0.000 0.446 48 M N -1.484 118.042 119.600 -0.123 0.000 2.156 48 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 48 M C 2.124 178.342 176.300 -0.137 0.000 1.067 48 M CA 1.055 56.276 55.300 -0.131 0.000 1.131 48 M CB -0.301 32.291 32.600 -0.014 0.000 1.368 48 M HN 0.276 nan 8.290 nan 0.000 0.416 49 M N -0.321 119.211 119.600 -0.114 0.000 2.279 49 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 49 M C 2.018 178.259 176.300 -0.098 0.000 1.062 49 M CA 1.587 56.830 55.300 -0.095 0.000 1.099 49 M CB -1.517 31.022 32.600 -0.102 0.000 1.394 49 M HN 0.255 nan 8.290 nan 0.000 0.426 50 T N 1.111 115.586 114.554 -0.132 0.000 2.821 50 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 50 T C 1.943 176.576 174.700 -0.111 0.000 1.046 50 T CA 0.846 62.877 62.100 -0.115 0.000 1.139 50 T CB 0.061 68.854 68.868 -0.125 0.000 0.871 50 T HN 0.142 nan 8.240 nan 0.000 0.454 51 I N 2.078 122.538 120.570 -0.184 0.000 2.163 51 I HA -0.061 4.109 4.170 -0.000 0.000 0.240 51 I C 2.493 178.576 176.117 -0.057 0.000 1.081 51 I CA 1.323 62.506 61.300 -0.195 0.000 1.353 51 I CB -1.288 36.416 38.000 -0.493 0.000 1.054 51 I HN 0.360 nan 8.210 nan 0.000 0.407 52 I N -1.412 119.111 120.570 -0.077 0.000 2.830 52 I HA -0.126 4.044 4.170 -0.000 0.000 0.263 52 I C 2.384 178.603 176.117 0.170 0.000 1.230 52 I CA 1.148 62.429 61.300 -0.031 0.000 1.480 52 I CB -0.403 37.403 38.000 -0.323 0.000 1.095 52 I HN 0.066 nan 8.210 nan 0.000 0.455 53 R N 0.756 121.305 120.500 0.082 0.000 2.223 53 R HA 0.067 4.407 4.340 -0.000 0.000 0.198 53 R C 0.347 176.688 176.300 0.067 0.000 0.984 53 R CA 0.067 56.221 56.100 0.090 0.000 1.018 53 R CB -0.070 30.251 30.300 0.036 0.000 0.945 53 R HN 0.317 nan 8.270 nan 0.000 0.479 54 D N 1.986 122.415 120.400 0.048 0.000 2.363 54 D HA -0.054 4.586 4.640 -0.000 0.000 0.263 54 D C 0.643 176.967 176.300 0.039 0.000 1.258 54 D CA 0.199 54.216 54.000 0.028 0.000 0.907 54 D CB 0.990 41.796 40.800 0.009 0.000 1.107 54 D HN 0.131 nan 8.370 nan 0.000 0.495 55 K N 2.487 122.896 120.400 0.014 0.000 2.360 55 K HA -0.184 4.136 4.320 -0.000 0.000 0.201 55 K C 1.264 177.859 176.600 -0.009 0.000 1.046 55 K CA 1.139 57.421 56.287 -0.008 0.000 0.940 55 K CB 0.141 32.627 32.500 -0.024 0.000 0.748 55 K HN 0.220 nan 8.250 nan 0.000 0.465 56 E N 0.990 121.192 120.200 0.003 0.000 2.299 56 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 56 E C 0.032 176.642 176.600 0.016 0.000 0.998 56 E CA 0.440 56.842 56.400 0.002 0.000 0.851 56 E CB 0.194 29.894 29.700 0.001 0.000 0.795 56 E HN 0.303 nan 8.360 nan 0.000 0.492 57 T N 1.892 116.470 114.554 0.040 0.000 2.902 57 T HA 0.101 4.451 4.350 -0.000 0.000 0.301 57 T C -2.374 172.369 174.700 0.070 0.000 1.012 57 T CA -1.709 60.435 62.100 0.072 0.000 1.151 57 T CB 0.488 69.432 68.868 0.126 0.000 0.946 57 T HN -0.141 nan 8.240 nan 0.000 0.542 58 P HA 0.171 nan 4.420 nan 0.000 0.270 58 P C 0.660 177.998 177.300 0.063 0.000 1.223 58 P CA -0.462 62.662 63.100 0.039 0.000 0.785 58 P CB 0.498 32.218 31.700 0.033 0.000 0.923 59 K N 1.718 122.124 120.400 0.010 0.000 2.147 59 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 59 K C 1.232 177.856 176.600 0.040 0.000 1.049 59 K CA 1.286 57.572 56.287 -0.002 0.000 0.936 59 K CB -0.371 32.087 32.500 -0.070 0.000 0.722 59 K HN 0.384 nan 8.250 nan 0.000 0.446 60 E N 1.880 122.098 120.200 0.029 0.000 2.072 60 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 60 E C 1.781 178.438 176.600 0.094 0.000 0.985 60 E CA 1.061 57.476 56.400 0.026 0.000 0.801 60 E CB -0.337 29.360 29.700 -0.006 0.000 0.750 60 E HN 0.397 nan 8.360 nan 0.000 0.452 61 E N 0.545 120.827 120.200 0.136 0.000 2.106 61 E HA -0.108 4.241 4.350 -0.000 0.000 0.192 61 E C 1.930 178.747 176.600 0.362 0.000 0.984 61 E CA 0.553 57.108 56.400 0.259 0.000 0.806 61 E CB -0.545 29.305 29.700 0.250 0.000 0.750 61 E HN 0.317 nan 8.360 nan 0.000 0.458 62 F N 1.810 121.831 119.950 0.118 0.000 2.102 62 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 62 F C 2.368 178.208 175.800 0.068 0.000 1.105 62 F CA 1.770 59.818 58.000 0.079 0.000 1.239 62 F CB -0.151 38.825 39.000 -0.040 0.000 0.991 62 F HN -0.061 nan 8.300 nan 0.000 0.474 63 V N -1.240 118.782 119.914 0.180 0.000 2.515 63 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 63 V C 2.203 178.315 176.094 0.029 0.000 1.058 63 V CA 1.784 64.078 62.300 -0.009 0.000 1.064 63 V CB -1.628 30.011 31.823 -0.307 0.000 0.675 63 V HN 0.462 nan 8.190 nan 0.000 0.461 64 F N 0.928 120.820 119.950 -0.096 0.000 2.075 64 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 64 F C 2.259 177.906 175.800 -0.255 0.000 1.113 64 F CA 2.163 60.042 58.000 -0.202 0.000 1.218 64 F CB -0.363 38.445 39.000 -0.321 0.000 0.984 64 F HN 0.175 nan 8.300 nan 0.000 0.472 65 Y N 0.322 120.568 120.300 -0.090 0.000 2.314 65 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 65 Y C 2.515 178.275 175.900 -0.235 0.000 1.129 65 Y CA 0.948 58.926 58.100 -0.203 0.000 1.201 65 Y CB -1.232 37.194 38.460 -0.055 0.000 0.999 65 Y HN 0.195 nan 8.280 nan 0.000 0.541 66 A N 0.279 123.033 122.820 -0.109 0.000 1.858 66 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 66 A C 1.959 179.529 177.584 -0.024 0.000 1.190 66 A CA 2.066 54.054 52.037 -0.080 0.000 0.617 66 A CB -0.841 18.124 19.000 -0.057 0.000 0.827 66 A HN 0.323 nan 8.150 nan 0.000 0.443 67 D N -0.842 119.548 120.400 -0.018 0.000 2.133 67 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 67 D C 2.050 178.252 176.300 -0.163 0.000 0.997 67 D CA 1.492 55.460 54.000 -0.054 0.000 0.840 67 D CB -0.333 40.425 40.800 -0.069 0.000 0.947 67 D HN 0.531 nan 8.370 nan 0.000 0.452 68 R N 0.043 120.358 120.500 -0.308 0.000 2.070 68 R HA -0.140 4.200 4.340 -0.000 0.000 0.233 68 R C 2.266 178.484 176.300 -0.137 0.000 1.137 68 R CA 0.936 56.857 56.100 -0.298 0.000 0.945 68 R CB -0.450 29.582 30.300 -0.446 0.000 0.845 68 R HN 0.136 nan 8.270 nan 0.000 0.430 69 L N 1.090 122.258 121.223 -0.092 0.000 2.083 69 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 69 L C 1.950 178.784 176.870 -0.060 0.000 1.083 69 L CA 1.599 56.406 54.840 -0.055 0.000 0.752 69 L CB -0.461 41.574 42.059 -0.041 0.000 0.899 69 L HN 0.248 nan 8.230 nan 0.000 0.433 70 I N -0.581 119.950 120.570 -0.065 0.000 2.264 70 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 70 I C 2.654 178.739 176.117 -0.053 0.000 1.111 70 I CA 1.019 62.280 61.300 -0.065 0.000 1.382 70 I CB -1.274 36.691 38.000 -0.058 0.000 1.060 70 I HN 0.359 nan 8.210 nan 0.000 0.418 71 R N 0.782 121.249 120.500 -0.054 0.000 2.080 71 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 71 R C 2.201 178.484 176.300 -0.028 0.000 1.137 71 R CA 1.399 57.475 56.100 -0.041 0.000 0.943 71 R CB -0.931 29.338 30.300 -0.050 0.000 0.846 71 R HN 0.233 nan 8.270 nan 0.000 0.431 72 L N 0.637 121.841 121.223 -0.030 0.000 2.083 72 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 72 L C 2.378 179.238 176.870 -0.017 0.000 1.083 72 L CA 1.180 56.010 54.840 -0.017 0.000 0.752 72 L CB -1.075 40.974 42.059 -0.016 0.000 0.899 72 L HN 0.164 nan 8.230 nan 0.000 0.433 73 L N -1.127 120.076 121.223 -0.033 0.000 2.093 73 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 73 L C 2.271 179.123 176.870 -0.030 0.000 1.085 73 L CA 1.526 56.342 54.840 -0.040 0.000 0.755 73 L CB -0.383 41.635 42.059 -0.068 0.000 0.904 73 L HN 0.108 nan 8.230 nan 0.000 0.435 74 I N -0.354 120.200 120.570 -0.027 0.000 2.252 74 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 74 I C 2.448 178.568 176.117 0.005 0.000 1.102 74 I CA 1.034 62.325 61.300 -0.015 0.000 1.385 74 I CB -1.135 36.855 38.000 -0.016 0.000 1.064 74 I HN 0.341 nan 8.210 nan 0.000 0.414 75 E N 0.517 120.723 120.200 0.010 0.000 2.110 75 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 75 E C 1.995 178.621 176.600 0.044 0.000 0.988 75 E CA 1.131 57.551 56.400 0.033 0.000 0.804 75 E CB -0.088 29.631 29.700 0.031 0.000 0.745 75 E HN 0.461 nan 8.360 nan 0.000 0.458 76 E N 0.920 121.136 120.200 0.027 0.000 2.051 76 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 76 E C 1.901 178.526 176.600 0.040 0.000 0.991 76 E CA 1.449 57.867 56.400 0.030 0.000 0.799 76 E CB -0.234 29.472 29.700 0.011 0.000 0.748 76 E HN 0.179 nan 8.360 nan 0.000 0.449 77 A N 0.445 123.282 122.820 0.027 0.000 1.898 77 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 77 A C 2.261 179.877 177.584 0.053 0.000 1.181 77 A CA 1.266 53.324 52.037 0.036 0.000 0.620 77 A CB -0.755 18.255 19.000 0.017 0.000 0.819 77 A HN 0.347 nan 8.150 nan 0.000 0.442 78 L N -0.465 120.788 121.223 0.050 0.000 2.261 78 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 78 L C 2.148 179.096 176.870 0.130 0.000 1.114 78 L CA 1.281 56.153 54.840 0.055 0.000 0.777 78 L CB -0.559 41.528 42.059 0.048 0.000 0.910 78 L HN 0.459 nan 8.230 nan 0.000 0.440 79 N N -0.288 118.504 118.700 0.154 0.000 2.453 79 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 79 N C 1.382 177.017 175.510 0.207 0.000 1.041 79 N CA 0.517 53.700 53.050 0.222 0.000 0.900 79 N CB 0.214 38.777 38.487 0.127 0.000 0.961 79 N HN 0.178 nan 8.380 nan 0.000 0.443 80 E N -0.186 120.084 120.200 0.116 0.000 2.494 80 E HA 0.008 4.357 4.350 -0.000 0.000 0.193 80 E C -0.295 176.291 176.600 -0.024 0.000 1.074 80 E CA 0.069 56.522 56.400 0.089 0.000 0.867 80 E CB 0.052 29.817 29.700 0.109 0.000 0.924 80 E HN 0.254 nan 8.360 nan 0.000 0.502 81 L N 1.208 122.346 121.223 -0.142 0.000 2.421 81 L HA 0.309 4.649 4.340 -0.000 0.000 0.263 81 L C -2.047 174.482 176.870 -0.569 0.000 1.122 81 L CA -2.296 52.187 54.840 -0.594 0.000 0.804 81 L CB -0.053 41.637 42.059 -0.615 0.000 1.150 81 L HN -0.190 nan 8.230 nan 0.000 0.457 82 P HA 0.274 nan 4.420 nan 0.000 0.272 82 P C -1.327 175.753 177.300 -0.366 0.000 1.230 82 P CA 0.092 62.967 63.100 -0.375 0.000 0.788 82 P CB 0.468 31.965 31.700 -0.339 0.000 0.949 83 F N -0.093 119.876 119.950 0.031 0.000 2.601 83 F HA 0.377 4.904 4.527 -0.000 0.000 0.309 83 F C 0.227 176.051 175.800 0.039 0.000 1.089 83 F CA -0.467 57.561 58.000 0.047 0.000 0.940 83 F CB 2.121 41.133 39.000 0.020 0.000 1.273 83 F HN 0.156 nan 8.300 nan 0.000 0.450 84 Q N 1.868 121.806 119.800 0.230 0.000 2.306 84 Q HA 0.460 4.800 4.340 -0.000 0.000 0.265 84 Q C -1.045 175.023 176.000 0.112 0.000 1.022 84 Q CA -1.322 54.560 55.803 0.131 0.000 0.853 84 Q CB 2.754 31.539 28.738 0.078 0.000 1.327 84 Q HN 0.467 nan 8.270 nan 0.000 0.449 85 K N 1.530 121.974 120.400 0.074 0.000 2.295 85 K HA 0.218 4.538 4.320 -0.000 0.000 0.270 85 K C -0.467 176.161 176.600 0.047 0.000 1.011 85 K CA 0.180 56.497 56.287 0.051 0.000 0.953 85 K CB 0.613 33.136 32.500 0.039 0.000 0.956 85 K HN 0.277 nan 8.250 nan 0.000 0.477 86 K N 1.966 122.390 120.400 0.041 0.000 2.553 86 K HA 0.124 4.444 4.320 -0.000 0.000 0.250 86 K C -1.630 174.986 176.600 0.026 0.000 0.953 86 K CA -0.471 55.835 56.287 0.031 0.000 0.800 86 K CB 1.598 34.110 32.500 0.020 0.000 1.243 86 K HN 0.620 nan 8.250 nan 0.000 0.435 87 E N 3.670 123.875 120.200 0.008 0.000 2.175 87 E HA 0.362 4.712 4.350 -0.000 0.000 0.278 87 E C -0.806 175.773 176.600 -0.035 0.000 0.969 87 E CA -0.828 55.538 56.400 -0.056 0.000 0.796 87 E CB 1.521 31.170 29.700 -0.084 0.000 1.104 87 E HN 0.448 nan 8.360 nan 0.000 0.395 88 V N 0.939 120.842 119.914 -0.019 0.000 3.158 88 V HA 0.719 4.839 4.120 -0.000 0.000 0.315 88 V C -0.513 175.573 176.094 -0.014 0.000 1.148 88 V CA -0.625 61.673 62.300 -0.003 0.000 1.042 88 V CB 1.768 33.602 31.823 0.017 0.000 1.101 88 V HN 0.636 nan 8.190 nan 0.000 0.448 89 T N 0.766 115.310 114.554 -0.017 0.000 2.824 89 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 89 T C -0.033 174.653 174.700 -0.024 0.000 0.993 89 T CA -0.039 62.049 62.100 -0.019 0.000 0.967 89 T CB 1.115 69.971 68.868 -0.020 0.000 0.960 89 T HN 1.099 nan 8.240 nan 0.000 0.441 90 T N 6.330 120.871 114.554 -0.022 0.000 2.813 90 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 90 T C -1.533 173.149 174.700 -0.030 0.000 1.036 90 T CA -0.915 61.161 62.100 -0.039 0.000 1.044 90 T CB 0.801 69.650 68.868 -0.031 0.000 0.993 90 T HN 0.445 nan 8.240 nan 0.000 0.535 91 P HA 0.075 nan 4.420 nan 0.000 0.230 91 P C 0.753 178.042 177.300 -0.017 0.000 1.158 91 P CA 0.507 63.592 63.100 -0.025 0.000 0.769 91 P CB 0.172 31.856 31.700 -0.027 0.000 0.807 92 L N -0.751 120.463 121.223 -0.016 0.000 2.653 92 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 92 L C 0.113 176.980 176.870 -0.006 0.000 1.169 92 L CA 0.785 55.619 54.840 -0.009 0.000 0.951 92 L CB -1.375 40.680 42.059 -0.006 0.000 1.181 92 L HN 0.066 nan 8.230 nan 0.000 0.460 93 D N 0.494 120.889 120.400 -0.008 0.000 2.701 93 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 93 D C 0.079 176.377 176.300 -0.004 0.000 1.155 93 D CA 0.665 54.661 54.000 -0.007 0.000 0.649 93 D CB -0.756 40.040 40.800 -0.005 0.000 1.050 93 D HN 0.163 nan 8.370 nan 0.000 0.425 94 V N 0.211 120.124 119.914 -0.001 0.000 2.531 94 V HA 0.532 4.651 4.120 -0.000 0.000 0.301 94 V C 0.237 176.332 176.094 0.002 0.000 1.034 94 V CA 0.001 62.304 62.300 0.005 0.000 0.865 94 V CB 2.097 33.930 31.823 0.017 0.000 0.995 94 V HN 0.260 nan 8.190 nan 0.000 0.424 95 S N 6.196 121.882 115.700 -0.024 0.000 2.572 95 S HA 0.425 4.895 4.470 -0.000 0.000 0.279 95 S C -0.789 173.766 174.600 -0.074 0.000 1.341 95 S CA -0.030 58.122 58.200 -0.080 0.000 1.043 95 S CB 0.691 63.791 63.200 -0.166 0.000 0.887 95 S HN 1.225 nan 8.310 nan 0.000 0.516 96 Y N 1.667 121.814 120.300 -0.256 0.000 2.406 96 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 96 Y C -0.994 174.730 175.900 -0.292 0.000 0.975 96 Y CA -0.896 57.083 58.100 -0.201 0.000 1.056 96 Y CB 1.415 39.816 38.460 -0.099 0.000 1.210 96 Y HN 0.897 nan 8.280 nan 0.000 0.448 97 H N 4.406 123.162 119.070 -0.524 0.000 2.690 97 H HA 0.541 5.097 4.556 -0.000 0.000 0.289 97 H C 0.367 175.415 175.328 -0.466 0.000 1.089 97 H CA 0.261 56.093 56.048 -0.360 0.000 1.299 97 H CB 0.963 30.566 29.762 -0.264 0.000 1.405 97 H HN 0.884 nan 8.280 nan 0.000 0.463 98 G N 1.326 110.086 108.800 -0.067 0.000 3.119 98 G HA2 0.612 4.572 3.960 -0.000 0.000 0.206 98 G HA3 0.612 4.572 3.960 -0.000 0.000 0.206 98 G C -0.921 173.978 174.900 -0.002 0.000 1.313 98 G CA -0.482 44.633 45.100 0.026 0.000 1.010 98 G HN 0.617 nan 8.290 nan 0.000 0.578 99 V N -1.840 118.060 119.914 -0.022 0.000 2.697 99 V HA 0.670 4.790 4.120 -0.000 0.000 0.300 99 V C -0.275 175.821 176.094 0.002 0.000 1.115 99 V CA -0.611 61.689 62.300 0.001 0.000 0.912 99 V CB 0.889 32.694 31.823 -0.030 0.000 1.024 99 V HN 1.169 nan 8.190 nan 0.000 0.431 100 S N 4.329 120.051 115.700 0.036 0.000 2.584 100 S HA 0.830 5.299 4.470 -0.000 0.000 0.273 100 S C -0.127 174.555 174.600 0.137 0.000 1.311 100 S CA -0.583 57.591 58.200 -0.044 0.000 1.034 100 S CB 0.848 64.047 63.200 -0.003 0.000 0.939 100 S HN 1.012 nan 8.310 nan 0.000 0.513 101 F N -0.652 119.384 119.950 0.142 0.000 2.362 101 F HA 0.497 5.024 4.527 -0.000 0.000 0.311 101 F C 0.484 176.131 175.800 -0.255 0.000 1.161 101 F CA -2.627 55.250 58.000 -0.204 0.000 1.085 101 F CB -0.520 38.367 39.000 -0.189 0.000 1.311 101 F HN 0.585 nan 8.300 nan 0.000 0.524 102 Y N 0.977 121.093 120.300 -0.306 0.000 2.702 102 Y HA 0.094 4.643 4.550 -0.000 0.000 0.336 102 Y C 1.765 177.565 175.900 -0.167 0.000 1.235 102 Y CA 0.492 58.409 58.100 -0.306 0.000 1.492 102 Y CB 0.808 38.944 38.460 -0.540 0.000 1.308 102 Y HN 0.695 nan 8.280 nan 0.000 0.589 103 S N 2.340 117.667 115.700 -0.622 0.000 2.501 103 S HA 0.171 4.641 4.470 -0.000 0.000 0.220 103 S C 0.083 174.574 174.600 -0.181 0.000 0.997 103 S CA 0.156 58.160 58.200 -0.327 0.000 0.919 103 S CB 0.074 63.091 63.200 -0.305 0.000 0.778 103 S HN 0.576 nan 8.310 nan 0.000 0.523 104 K N 1.609 121.952 120.400 -0.095 0.000 2.664 104 K HA 0.540 4.860 4.320 -0.000 0.000 0.234 104 K C -0.735 176.042 176.600 0.295 0.000 0.980 104 K CA -0.309 56.050 56.287 0.121 0.000 0.996 104 K CB 1.469 34.046 32.500 0.127 0.000 1.190 104 K HN 0.478 nan 8.250 nan 0.000 0.479 105 I N -1.744 118.927 120.570 0.169 0.000 3.516 105 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 105 I C -0.703 175.470 176.117 0.094 0.000 1.143 105 I CA -0.971 60.430 61.300 0.168 0.000 1.003 105 I CB 2.152 40.211 38.000 0.098 0.000 1.347 105 I HN 0.657 nan 8.210 nan 0.000 0.486 106 C N -0.196 119.150 119.300 0.076 0.000 3.068 106 C HA 0.769 5.229 4.460 -0.000 0.000 0.344 106 C C -0.160 174.853 174.990 0.038 0.000 1.223 106 C CA -0.059 58.985 59.018 0.044 0.000 1.153 106 C CB 0.617 28.380 27.740 0.037 0.000 1.396 106 C HN 1.357 nan 8.230 nan 0.000 0.485 107 G N 0.269 109.084 108.800 0.026 0.000 2.441 107 G HA2 0.764 4.724 3.960 -0.000 0.000 0.334 107 G HA3 0.764 4.724 3.960 -0.000 0.000 0.334 107 G C -1.390 173.521 174.900 0.018 0.000 1.161 107 G CA -0.741 44.374 45.100 0.025 0.000 0.935 107 G HN 1.601 nan 8.290 nan 0.000 0.488 108 V N 1.026 120.949 119.914 0.016 0.000 2.610 108 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 108 V C -0.174 175.928 176.094 0.012 0.000 1.067 108 V CA -0.924 61.379 62.300 0.004 0.000 0.894 108 V CB 1.563 33.373 31.823 -0.023 0.000 1.015 108 V HN 1.044 nan 8.190 nan 0.000 0.432 109 S N 5.140 120.855 115.700 0.026 0.000 2.509 109 S HA 0.757 5.227 4.470 -0.000 0.000 0.297 109 S C -0.466 174.156 174.600 0.037 0.000 1.118 109 S CA -0.719 57.504 58.200 0.039 0.000 1.074 109 S CB 1.735 64.971 63.200 0.059 0.000 1.038 109 S HN 0.523 nan 8.310 nan 0.000 0.498 110 I N 2.980 123.571 120.570 0.034 0.000 2.363 110 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 110 I C -0.005 176.151 176.117 0.064 0.000 1.075 110 I CA -0.766 60.552 61.300 0.029 0.000 1.333 110 I CB 0.865 38.868 38.000 0.005 0.000 1.415 110 I HN 0.481 nan 8.210 nan 0.000 0.502 111 V N 8.127 128.083 119.914 0.070 0.000 2.814 111 V HA -0.197 3.923 4.120 -0.000 0.000 0.298 111 V C 1.250 177.396 176.094 0.087 0.000 1.195 111 V CA 1.278 63.623 62.300 0.075 0.000 1.323 111 V CB -0.637 31.224 31.823 0.064 0.000 0.842 111 V HN 0.989 nan 8.190 nan 0.000 0.494 112 R N 2.610 123.175 120.500 0.107 0.000 3.009 112 R HA -0.287 4.053 4.340 -0.000 0.000 0.103 112 R C 1.775 178.316 176.300 0.402 0.000 0.854 112 R CA 1.369 57.584 56.100 0.192 0.000 1.467 112 R CB -1.840 28.543 30.300 0.139 0.000 0.666 112 R HN 0.857 nan 8.270 nan 0.000 0.663 113 A N 0.257 123.276 122.820 0.332 0.000 1.896 113 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 113 A C 2.156 179.846 177.584 0.176 0.000 1.206 113 A CA 3.074 55.299 52.037 0.314 0.000 0.647 113 A CB -1.418 17.720 19.000 0.229 0.000 0.828 113 A HN 0.831 nan 8.150 nan 0.000 0.455 114 G N -1.094 107.778 108.800 0.119 0.000 2.470 114 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 114 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 114 G C 1.328 176.278 174.900 0.083 0.000 1.121 114 G CA 0.949 46.086 45.100 0.062 0.000 0.766 114 G HN 0.715 nan 8.290 nan 0.000 0.553 115 E N 0.763 121.069 120.200 0.177 0.000 2.268 115 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 115 E C 2.738 179.466 176.600 0.213 0.000 0.995 115 E CA 0.942 57.476 56.400 0.224 0.000 0.836 115 E CB -0.009 29.871 29.700 0.300 0.000 0.763 115 E HN 0.607 nan 8.360 nan 0.000 0.491 116 S N 0.195 115.931 115.700 0.060 0.000 2.474 116 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 116 S C 1.851 176.342 174.600 -0.183 0.000 0.997 116 S CA 0.767 58.758 58.200 -0.348 0.000 0.949 116 S CB -0.074 62.486 63.200 -1.065 0.000 0.766 116 S HN 0.188 nan 8.310 nan 0.000 0.517 117 M N 0.771 120.322 119.600 -0.083 0.000 2.501 117 M HA 0.165 4.645 4.480 -0.000 0.000 0.261 117 M C 2.021 178.321 176.300 -0.000 0.000 1.129 117 M CA 0.448 55.715 55.300 -0.055 0.000 1.126 117 M CB -0.096 32.462 32.600 -0.070 0.000 1.359 117 M HN 0.326 nan 8.290 nan 0.000 0.471 118 E N 0.591 120.813 120.200 0.036 0.000 2.097 118 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 118 E C 2.036 178.665 176.600 0.048 0.000 1.000 118 E CA 1.951 58.381 56.400 0.051 0.000 0.804 118 E CB -0.155 29.593 29.700 0.079 0.000 0.740 118 E HN 0.554 nan 8.360 nan 0.000 0.454 119 S N 0.282 116.021 115.700 0.066 0.000 2.356 119 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 119 S C 2.268 176.889 174.600 0.035 0.000 1.032 119 S CA 1.107 59.345 58.200 0.064 0.000 1.005 119 S CB -0.938 62.321 63.200 0.097 0.000 0.867 119 S HN 0.339 nan 8.310 nan 0.000 0.449 120 G N 1.425 110.237 108.800 0.020 0.000 2.432 120 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 120 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 120 G C 1.386 176.285 174.900 -0.002 0.000 1.135 120 G CA 0.974 46.074 45.100 0.000 0.000 0.767 120 G HN 0.478 nan 8.290 nan 0.000 0.550 121 L N -0.139 121.085 121.223 0.002 0.000 2.179 121 L HA 0.282 4.622 4.340 -0.000 0.000 0.208 121 L C 2.544 179.413 176.870 -0.002 0.000 1.096 121 L CA 0.990 55.829 54.840 -0.002 0.000 0.779 121 L CB -0.127 41.933 42.059 0.002 0.000 0.922 121 L HN -0.046 nan 8.230 nan 0.000 0.443 122 R N -0.411 120.095 120.500 0.010 0.000 2.193 122 R HA 0.162 4.502 4.340 -0.000 0.000 0.213 122 R C 2.030 178.334 176.300 0.007 0.000 1.055 122 R CA 0.910 57.016 56.100 0.010 0.000 0.995 122 R CB -0.610 29.704 30.300 0.023 0.000 0.893 122 R HN 0.478 nan 8.270 nan 0.000 0.459 123 A N 0.560 123.385 122.820 0.008 0.000 1.897 123 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 123 A C 2.151 179.735 177.584 0.001 0.000 1.181 123 A CA 1.599 53.640 52.037 0.007 0.000 0.620 123 A CB -0.334 18.670 19.000 0.007 0.000 0.821 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 V N -4.440 115.471 119.914 -0.006 0.000 2.878 124 V HA 0.094 4.214 4.120 -0.000 0.000 0.250 124 V C 0.861 176.935 176.094 -0.033 0.000 1.075 124 V CA 0.422 62.715 62.300 -0.011 0.000 1.096 124 V CB -0.893 30.925 31.823 -0.009 0.000 0.724 124 V HN 0.406 nan 8.190 nan 0.000 0.467 125 C N 2.908 122.183 119.300 -0.042 0.000 2.317 125 C HA 0.622 5.082 4.460 -0.000 0.000 0.306 125 C C 0.485 175.454 174.990 -0.035 0.000 1.087 125 C CA -1.177 57.802 59.018 -0.065 0.000 1.529 125 C CB -0.998 26.693 27.740 -0.082 0.000 1.880 125 C HN 0.512 nan 8.230 nan 0.000 0.417 126 R N 1.219 121.705 120.500 -0.024 0.000 2.502 126 R HA 0.380 4.720 4.340 -0.000 0.000 0.292 126 R C 1.439 177.733 176.300 -0.010 0.000 0.998 126 R CA 1.240 57.334 56.100 -0.009 0.000 1.056 126 R CB -0.107 30.192 30.300 -0.002 0.000 0.939 126 R HN 1.027 nan 8.270 nan 0.000 0.411 127 G N 1.373 110.173 108.800 -0.001 0.000 2.179 127 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 127 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 127 G C 0.211 175.110 174.900 -0.002 0.000 1.010 127 G CA 0.171 45.272 45.100 0.001 0.000 0.736 127 G HN 0.446 nan 8.290 nan 0.000 0.513 128 V N -0.200 119.710 119.914 -0.006 0.000 2.901 128 V HA 0.190 4.310 4.120 -0.000 0.000 0.307 128 V C 1.442 177.539 176.094 0.006 0.000 1.084 128 V CA -0.080 62.217 62.300 -0.006 0.000 1.184 128 V CB 0.441 32.259 31.823 -0.008 0.000 0.941 128 V HN 0.464 nan 8.190 nan 0.000 0.493 129 R N 3.337 123.841 120.500 0.008 0.000 2.543 129 R HA 0.430 4.770 4.340 -0.000 0.000 0.277 129 R C -0.716 175.594 176.300 0.016 0.000 1.074 129 R CA -0.368 55.739 56.100 0.012 0.000 1.076 129 R CB 0.506 30.814 30.300 0.012 0.000 0.993 129 R HN 0.498 nan 8.270 nan 0.000 0.459 130 I N 1.879 122.460 120.570 0.019 0.000 2.436 130 I HA 0.286 4.455 4.170 -0.000 0.000 0.289 130 I C 0.682 176.812 176.117 0.021 0.000 1.010 130 I CA -0.308 61.006 61.300 0.024 0.000 1.098 130 I CB 1.501 39.522 38.000 0.034 0.000 1.266 130 I HN 0.706 nan 8.210 nan 0.000 0.434 131 G N 5.480 114.289 108.800 0.014 0.000 2.488 131 G HA2 0.713 4.673 3.960 -0.000 0.000 0.318 131 G HA3 0.713 4.673 3.960 -0.000 0.000 0.318 131 G C -0.751 174.161 174.900 0.019 0.000 1.188 131 G CA -0.493 44.608 45.100 0.003 0.000 0.944 131 G HN 0.542 nan 8.290 nan 0.000 0.495 132 K N -0.098 120.312 120.400 0.016 0.000 2.501 132 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 132 K C -1.440 175.180 176.600 0.033 0.000 0.934 132 K CA -0.695 55.629 56.287 0.062 0.000 0.797 132 K CB 2.492 35.085 32.500 0.155 0.000 1.270 132 K HN 0.180 nan 8.250 nan 0.000 0.431 133 I N 3.411 124.010 120.570 0.047 0.000 2.499 133 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 133 I C -1.190 174.974 176.117 0.078 0.000 1.048 133 I CA -0.829 60.487 61.300 0.026 0.000 1.062 133 I CB 1.497 39.479 38.000 -0.029 0.000 1.238 133 I HN 0.477 nan 8.210 nan 0.000 0.426 134 L N 7.869 129.167 121.223 0.125 0.000 2.276 134 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 134 L C -0.814 176.091 176.870 0.057 0.000 1.024 134 L CA -0.077 54.828 54.840 0.108 0.000 0.826 134 L CB 0.608 42.762 42.059 0.158 0.000 1.211 134 L HN 0.241 nan 8.230 nan 0.000 0.422 135 I N 4.133 124.718 120.570 0.026 0.000 2.460 135 I HA 0.488 4.658 4.170 -0.000 0.000 0.298 135 I C -0.335 175.784 176.117 0.003 0.000 0.989 135 I CA -0.526 60.776 61.300 0.003 0.000 1.173 135 I CB 1.656 39.643 38.000 -0.021 0.000 1.338 135 I HN 0.626 nan 8.210 nan 0.000 0.456 136 Q N 4.705 124.503 119.800 -0.003 0.000 2.274 136 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 136 Q C -0.856 175.133 176.000 -0.018 0.000 1.015 136 Q CA -0.528 55.272 55.803 -0.006 0.000 0.775 136 Q CB 2.004 30.743 28.738 0.002 0.000 1.256 136 Q HN 0.457 nan 8.270 nan 0.000 0.442 137 R N 1.664 122.148 120.500 -0.028 0.000 2.679 137 R HA 0.186 4.525 4.340 -0.000 0.000 0.269 137 R C -0.663 175.620 176.300 -0.028 0.000 1.076 137 R CA -0.344 55.732 56.100 -0.041 0.000 1.160 137 R CB 0.544 30.805 30.300 -0.066 0.000 1.054 137 R HN 0.658 nan 8.270 nan 0.000 0.507 138 D N 0.414 120.796 120.400 -0.030 0.000 2.264 138 D HA 0.018 4.657 4.640 -0.000 0.000 0.250 138 D C 0.568 176.858 176.300 -0.016 0.000 1.113 138 D CA -0.119 53.869 54.000 -0.019 0.000 0.871 138 D CB 1.162 41.951 40.800 -0.018 0.000 1.167 138 D HN 0.320 nan 8.370 nan 0.000 0.447 139 E N 1.119 121.315 120.200 -0.006 0.000 2.130 139 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 139 E C 1.410 178.012 176.600 0.003 0.000 0.998 139 E CA 1.751 58.152 56.400 0.001 0.000 0.806 139 E CB 0.095 29.798 29.700 0.005 0.000 0.738 139 E HN 0.606 nan 8.360 nan 0.000 0.459 140 T N -1.389 113.165 114.554 -0.001 0.000 2.914 140 T HA -0.005 4.345 4.350 -0.000 0.000 0.240 140 T C 1.947 176.644 174.700 -0.004 0.000 1.025 140 T CA 1.183 63.284 62.100 0.001 0.000 1.198 140 T CB -0.785 68.084 68.868 0.001 0.000 0.892 140 T HN 0.068 nan 8.240 nan 0.000 0.417 141 T N 1.623 116.171 114.554 -0.010 0.000 2.759 141 T HA 0.115 4.465 4.350 -0.000 0.000 0.269 141 T C 1.812 176.495 174.700 -0.028 0.000 1.042 141 T CA 1.550 63.640 62.100 -0.016 0.000 1.140 141 T CB -0.682 68.175 68.868 -0.018 0.000 0.864 141 T HN 0.669 nan 8.240 nan 0.000 0.455 142 A N 0.684 123.483 122.820 -0.035 0.000 3.383 142 A HA -0.210 4.110 4.320 -0.000 0.000 0.264 142 A C 0.512 178.052 177.584 -0.073 0.000 1.154 142 A CA 1.160 53.160 52.037 -0.062 0.000 1.179 142 A CB -2.198 16.754 19.000 -0.081 0.000 1.133 142 A HN 0.640 nan 8.150 nan 0.000 0.933 143 E N 0.837 121.006 120.200 -0.051 0.000 2.299 143 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 143 E C -2.353 174.219 176.600 -0.047 0.000 1.043 143 E CA -1.797 54.574 56.400 -0.049 0.000 0.895 143 E CB 0.389 30.068 29.700 -0.034 0.000 1.011 143 E HN 0.348 nan 8.360 nan 0.000 0.432 144 P HA -0.026 nan 4.420 nan 0.000 0.264 144 P C -1.056 176.223 177.300 -0.035 0.000 1.193 144 P CA 0.492 63.563 63.100 -0.048 0.000 0.763 144 P CB 0.484 32.151 31.700 -0.056 0.000 0.810 145 K N 2.719 123.102 120.400 -0.027 0.000 2.371 145 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 145 K C -0.741 175.851 176.600 -0.014 0.000 0.934 145 K CA -1.171 55.104 56.287 -0.020 0.000 0.798 145 K CB 2.042 34.533 32.500 -0.014 0.000 1.204 145 K HN 0.269 nan 8.250 nan 0.000 0.427 146 L N 4.329 125.543 121.223 -0.015 0.000 2.369 146 L HA 0.098 4.437 4.340 -0.000 0.000 0.279 146 L C 0.722 177.598 176.870 0.011 0.000 1.108 146 L CA 0.371 55.205 54.840 -0.010 0.000 0.852 146 L CB 0.130 42.173 42.059 -0.026 0.000 1.169 146 L HN 0.583 nan 8.230 nan 0.000 0.452 147 I N 5.355 125.948 120.570 0.038 0.000 3.339 147 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 147 I C -0.247 175.957 176.117 0.146 0.000 1.201 147 I CA 0.434 61.775 61.300 0.069 0.000 1.434 147 I CB -0.642 37.395 38.000 0.062 0.000 1.152 147 I HN 0.651 nan 8.210 nan 0.000 0.443 148 Y N 1.692 121.979 120.300 -0.022 0.000 2.521 148 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 148 Y C -1.690 174.196 175.900 -0.023 0.000 1.151 148 Y CA -1.231 56.857 58.100 -0.020 0.000 1.054 148 Y CB 1.227 39.676 38.460 -0.018 0.000 1.338 148 Y HN 0.202 nan 8.280 nan 0.000 0.453 149 E N 3.392 123.170 120.200 -0.702 0.000 2.311 149 E HA 0.488 4.838 4.350 -0.000 0.000 0.281 149 E C -2.200 174.008 176.600 -0.652 0.000 0.905 149 E CA -1.024 55.062 56.400 -0.524 0.000 0.778 149 E CB 2.039 31.596 29.700 -0.238 0.000 1.240 149 E HN 0.457 nan 8.360 nan 0.000 0.410 150 K N 3.558 123.678 120.400 -0.466 0.000 2.579 150 K HA 0.552 4.872 4.320 -0.000 0.000 0.250 150 K C -1.700 174.823 176.600 -0.129 0.000 0.952 150 K CA -0.362 55.756 56.287 -0.281 0.000 0.857 150 K CB 0.815 33.205 32.500 -0.185 0.000 1.123 150 K HN 0.692 nan 8.250 nan 0.000 0.433 151 L N 4.103 125.263 121.223 -0.105 0.000 2.333 151 L HA 0.667 5.007 4.340 -0.000 0.000 0.263 151 L C -1.975 174.869 176.870 -0.044 0.000 1.014 151 L CA -2.516 52.285 54.840 -0.065 0.000 0.820 151 L CB 1.653 43.669 42.059 -0.072 0.000 1.352 151 L HN 0.516 nan 8.230 nan 0.000 0.421 152 P HA 0.042 nan 4.420 nan 0.000 0.267 152 P C 0.087 177.374 177.300 -0.022 0.000 1.201 152 P CA -0.051 63.039 63.100 -0.016 0.000 0.775 152 P CB 0.773 32.469 31.700 -0.006 0.000 0.854 153 A N 2.152 124.962 122.820 -0.016 0.000 2.066 153 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 153 A C 1.095 178.670 177.584 -0.015 0.000 1.157 153 A CA 1.473 53.499 52.037 -0.018 0.000 0.670 153 A CB -0.651 18.341 19.000 -0.014 0.000 0.804 153 A HN 0.655 nan 8.150 nan 0.000 0.453 154 D N -0.935 119.460 120.400 -0.007 0.000 2.525 154 D HA 0.098 4.738 4.640 -0.000 0.000 0.229 154 D C 0.883 177.184 176.300 0.001 0.000 1.202 154 D CA -0.434 53.565 54.000 -0.002 0.000 0.828 154 D CB -0.769 40.035 40.800 0.007 0.000 1.008 154 D HN 0.382 nan 8.370 nan 0.000 0.493 155 I N 1.147 121.711 120.570 -0.010 0.000 2.530 155 I HA -0.286 3.884 4.170 -0.000 0.000 0.257 155 I C 2.270 178.372 176.117 -0.025 0.000 1.179 155 I CA 1.042 62.333 61.300 -0.015 0.000 1.440 155 I CB 0.163 38.144 38.000 -0.032 0.000 1.087 155 I HN 0.049 nan 8.210 nan 0.000 0.440 156 R N 0.440 120.924 120.500 -0.027 0.000 2.148 156 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 156 R C 1.130 177.414 176.300 -0.026 0.000 1.103 156 R CA 1.451 57.529 56.100 -0.037 0.000 0.983 156 R CB -0.561 29.720 30.300 -0.032 0.000 0.874 156 R HN 0.427 nan 8.270 nan 0.000 0.451 157 E N 0.433 120.636 120.200 0.005 0.000 2.451 157 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 157 E C -0.330 176.327 176.600 0.095 0.000 1.027 157 E CA -0.247 56.176 56.400 0.039 0.000 0.914 157 E CB 0.561 30.289 29.700 0.047 0.000 1.054 157 E HN 0.248 nan 8.360 nan 0.000 0.461 158 R N -0.330 120.211 120.500 0.069 0.000 2.902 158 R HA 0.432 4.772 4.340 -0.000 0.000 0.258 158 R C -1.086 175.268 176.300 0.091 0.000 1.071 158 R CA -0.873 55.321 56.100 0.157 0.000 1.024 158 R CB 1.108 31.479 30.300 0.118 0.000 1.184 158 R HN -0.026 nan 8.270 nan 0.000 0.492 159 W N 1.092 122.397 121.300 0.009 0.000 2.417 159 W HA 0.444 5.104 4.660 -0.000 0.000 0.317 159 W C -0.327 176.169 176.519 -0.038 0.000 1.121 159 W CA -0.319 56.991 57.345 -0.059 0.000 1.208 159 W CB 1.553 30.926 29.460 -0.144 0.000 1.253 159 W HN 0.156 nan 8.180 nan 0.000 0.533 160 V N 5.556 125.530 119.914 0.100 0.000 2.604 160 V HA 0.565 4.685 4.120 -0.000 0.000 0.305 160 V C -0.555 175.583 176.094 0.073 0.000 1.043 160 V CA -1.166 61.172 62.300 0.062 0.000 0.888 160 V CB 1.665 33.482 31.823 -0.010 0.000 0.995 160 V HN 0.399 nan 8.190 nan 0.000 0.429 161 M N 6.775 126.416 119.600 0.069 0.000 2.206 161 M HA 0.370 4.849 4.480 -0.000 0.000 0.353 161 M C -0.662 175.675 176.300 0.061 0.000 1.242 161 M CA -0.462 54.882 55.300 0.073 0.000 1.179 161 M CB 0.556 33.189 32.600 0.056 0.000 1.374 161 M HN 0.703 nan 8.290 nan 0.000 0.427 162 L N 5.186 126.456 121.223 0.077 0.000 2.360 162 L HA 0.322 4.662 4.340 -0.000 0.000 0.276 162 L C -1.073 175.897 176.870 0.167 0.000 1.121 162 L CA 0.031 54.908 54.840 0.061 0.000 0.845 162 L CB 0.343 42.379 42.059 -0.038 0.000 1.143 162 L HN 0.422 nan 8.230 nan 0.000 0.452 163 L N 5.652 126.937 121.223 0.103 0.000 2.287 163 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 163 L C -0.723 176.216 176.870 0.114 0.000 1.022 163 L CA -0.136 54.765 54.840 0.102 0.000 0.814 163 L CB 1.160 43.243 42.059 0.040 0.000 1.217 163 L HN 0.545 nan 8.230 nan 0.000 0.420 164 D N 4.664 125.163 120.400 0.164 0.000 2.333 164 D HA 0.232 4.872 4.640 -0.000 0.000 0.225 164 D C -2.031 174.268 176.300 -0.002 0.000 1.345 164 D CA -0.919 53.158 54.000 0.128 0.000 0.971 164 D CB 2.519 43.461 40.800 0.237 0.000 1.451 164 D HN 0.140 nan 8.370 nan 0.000 0.561 165 P HA -0.139 nan 4.420 nan 0.000 0.216 165 P C 0.455 177.596 177.300 -0.264 0.000 1.150 165 P CA 1.017 63.863 63.100 -0.424 0.000 0.843 165 P CB 0.487 31.567 31.700 -1.033 0.000 0.787 166 M N -1.177 118.360 119.600 -0.105 0.000 2.456 166 M HA 0.353 4.833 4.480 -0.000 0.000 0.324 166 M C -0.758 175.588 176.300 0.076 0.000 1.124 166 M CA -0.722 54.577 55.300 -0.002 0.000 0.959 166 M CB 2.704 35.349 32.600 0.075 0.000 1.692 166 M HN -0.181 nan 8.290 nan 0.000 0.444 167 C N 2.746 122.091 119.300 0.075 0.000 2.653 167 C HA 0.747 5.207 4.460 -0.000 0.000 0.291 167 C C 0.828 175.864 174.990 0.077 0.000 1.064 167 C CA -0.220 58.869 59.018 0.118 0.000 1.469 167 C CB -0.673 27.171 27.740 0.173 0.000 1.861 167 C HN 1.028 nan 8.230 nan 0.000 0.434 168 A N 3.338 126.200 122.820 0.071 0.000 1.972 168 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 168 A C 2.111 179.728 177.584 0.054 0.000 1.467 168 A CA 1.488 53.569 52.037 0.073 0.000 0.631 168 A CB -0.943 18.109 19.000 0.087 0.000 1.143 168 A HN 0.969 nan 8.150 nan 0.000 0.502 169 T N -4.223 110.344 114.554 0.022 0.000 3.054 169 T HA 0.404 4.754 4.350 -0.000 0.000 0.259 169 T C 1.122 175.809 174.700 -0.021 0.000 1.092 169 T CA 1.393 63.489 62.100 -0.007 0.000 1.121 169 T CB 0.302 69.117 68.868 -0.088 0.000 0.912 169 T HN 1.986 nan 8.240 nan 0.000 0.489 170 A N -0.015 122.793 122.820 -0.019 0.000 3.383 170 A HA -0.111 4.209 4.320 -0.000 0.000 0.264 170 A C 1.922 179.468 177.584 -0.063 0.000 1.154 170 A CA 1.494 53.510 52.037 -0.034 0.000 1.179 170 A CB -2.529 16.452 19.000 -0.031 0.000 1.133 170 A HN 1.011 nan 8.150 nan 0.000 0.933 171 G N 0.407 109.165 108.800 -0.070 0.000 2.459 171 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.217 171 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.217 171 G C 1.939 176.792 174.900 -0.080 0.000 1.183 171 G CA 2.130 47.184 45.100 -0.077 0.000 0.776 171 G HN 1.776 nan 8.290 nan 0.000 0.552 172 S N 0.015 115.665 115.700 -0.085 0.000 2.368 172 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 172 S C 2.314 176.835 174.600 -0.132 0.000 1.029 172 S CA 1.335 59.483 58.200 -0.087 0.000 0.988 172 S CB -0.553 62.610 63.200 -0.062 0.000 0.838 172 S HN 0.224 nan 8.310 nan 0.000 0.462 173 V N 1.084 120.889 119.914 -0.182 0.000 2.427 173 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 173 V C 2.492 178.397 176.094 -0.315 0.000 1.051 173 V CA 1.895 63.987 62.300 -0.347 0.000 1.048 173 V CB -0.943 30.522 31.823 -0.597 0.000 0.666 173 V HN 0.780 nan 8.190 nan 0.000 0.456 174 C N -0.055 119.142 119.300 -0.171 0.000 2.440 174 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 174 C C 2.606 177.559 174.990 -0.062 0.000 1.295 174 C CA 1.480 60.481 59.018 -0.028 0.000 1.738 174 C CB -0.860 26.942 27.740 0.103 0.000 1.987 174 C HN 0.686 nan 8.230 nan 0.000 0.492 175 K N 1.740 122.093 120.400 -0.079 0.000 2.097 175 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 175 K C 1.956 178.482 176.600 -0.124 0.000 1.049 175 K CA 1.780 58.023 56.287 -0.073 0.000 0.933 175 K CB -0.401 32.060 32.500 -0.066 0.000 0.717 175 K HN 0.361 nan 8.250 nan 0.000 0.442 176 A N 0.915 123.632 122.820 -0.171 0.000 1.898 176 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 176 A C 2.026 179.454 177.584 -0.260 0.000 1.181 176 A CA 1.444 53.364 52.037 -0.195 0.000 0.620 176 A CB -0.553 18.319 19.000 -0.213 0.000 0.819 176 A HN 0.304 nan 8.150 nan 0.000 0.442 177 I N 0.020 120.360 120.570 -0.383 0.000 2.226 177 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 177 I C 2.435 178.278 176.117 -0.458 0.000 1.100 177 I CA 1.822 62.791 61.300 -0.553 0.000 1.374 177 I CB -1.422 35.927 38.000 -1.086 0.000 1.057 177 I HN 0.595 nan 8.210 nan 0.000 0.413 178 E N 1.463 121.469 120.200 -0.323 0.000 2.058 178 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 178 E C 2.324 178.856 176.600 -0.113 0.000 0.997 178 E CA 2.414 58.736 56.400 -0.130 0.000 0.801 178 E CB 0.077 29.772 29.700 -0.008 0.000 0.746 178 E HN 0.393 nan 8.360 nan 0.000 0.450 179 V N -0.623 119.219 119.914 -0.120 0.000 2.358 179 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 179 V C 2.292 178.319 176.094 -0.111 0.000 1.047 179 V CA 1.050 63.291 62.300 -0.099 0.000 1.035 179 V CB -0.618 31.148 31.823 -0.094 0.000 0.658 179 V HN 0.158 nan 8.190 nan 0.000 0.452 180 L N -0.457 120.680 121.223 -0.144 0.000 2.013 180 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 180 L C 2.545 179.339 176.870 -0.127 0.000 1.073 180 L CA 1.882 56.639 54.840 -0.139 0.000 0.753 180 L CB -1.671 40.285 42.059 -0.172 0.000 0.890 180 L HN 0.338 nan 8.230 nan 0.000 0.432 181 L N -0.517 120.618 121.223 -0.146 0.000 2.013 181 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 181 L C 2.797 179.624 176.870 -0.072 0.000 1.073 181 L CA 1.695 56.469 54.840 -0.111 0.000 0.753 181 L CB -0.800 41.199 42.059 -0.101 0.000 0.890 181 L HN 0.297 nan 8.230 nan 0.000 0.432 182 R N -0.752 119.709 120.500 -0.065 0.000 2.120 182 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 182 R C 2.163 178.433 176.300 -0.051 0.000 1.123 182 R CA 1.091 57.161 56.100 -0.048 0.000 0.975 182 R CB -0.178 30.096 30.300 -0.044 0.000 0.866 182 R HN 0.349 nan 8.270 nan 0.000 0.446 183 L N -1.028 120.158 121.223 -0.062 0.000 2.376 183 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 183 L C 1.300 178.137 176.870 -0.054 0.000 1.133 183 L CA 0.966 55.771 54.840 -0.058 0.000 0.816 183 L CB 0.207 42.227 42.059 -0.065 0.000 0.933 183 L HN 0.663 nan 8.230 nan 0.000 0.449 184 G N -0.965 107.799 108.800 -0.060 0.000 2.227 184 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.168 184 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.168 184 G C 0.125 174.981 174.900 -0.073 0.000 1.006 184 G CA -0.250 44.816 45.100 -0.057 0.000 0.684 184 G HN -0.002 nan 8.290 nan 0.000 0.489 185 V N 2.428 122.287 119.914 -0.092 0.000 2.655 185 V HA 0.314 4.434 4.120 -0.000 0.000 0.300 185 V C 0.681 176.691 176.094 -0.139 0.000 1.044 185 V CA -0.361 61.866 62.300 -0.122 0.000 1.095 185 V CB 1.232 32.973 31.823 -0.137 0.000 0.952 185 V HN 0.195 nan 8.190 nan 0.000 0.485 186 K N 3.719 124.013 120.400 -0.176 0.000 2.322 186 K HA 0.096 4.416 4.320 -0.000 0.000 0.283 186 K C 1.222 177.699 176.600 -0.204 0.000 1.042 186 K CA 0.092 56.271 56.287 -0.180 0.000 0.958 186 K CB 0.874 33.240 32.500 -0.223 0.000 0.984 186 K HN 0.825 nan 8.250 nan 0.000 0.473 187 E N 2.873 122.989 120.200 -0.140 0.000 2.118 187 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 187 E C 0.915 177.432 176.600 -0.139 0.000 0.992 187 E CA 1.353 57.681 56.400 -0.121 0.000 0.804 187 E CB 0.352 30.035 29.700 -0.028 0.000 0.741 187 E HN 0.551 nan 8.360 nan 0.000 0.458 188 E N 0.432 120.536 120.200 -0.160 0.000 2.511 188 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 188 E C 1.123 177.483 176.600 -0.399 0.000 1.066 188 E CA 0.332 56.630 56.400 -0.171 0.000 0.871 188 E CB -0.006 29.631 29.700 -0.105 0.000 0.863 188 E HN 0.267 nan 8.360 nan 0.000 0.520 189 R N 0.462 120.610 120.500 -0.587 0.000 2.432 189 R HA 0.387 4.726 4.340 -0.000 0.000 0.260 189 R C 0.227 176.229 176.300 -0.497 0.000 0.935 189 R CA -0.151 55.278 56.100 -1.118 0.000 1.080 189 R CB 0.498 30.006 30.300 -1.320 0.000 1.155 189 R HN 0.125 nan 8.270 nan 0.000 0.531 190 I N 1.817 122.240 120.570 -0.246 0.000 2.315 190 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 190 I C -0.148 175.983 176.117 0.023 0.000 1.006 190 I CA -0.363 60.877 61.300 -0.100 0.000 1.265 190 I CB 1.435 39.350 38.000 -0.141 0.000 1.387 190 I HN -0.107 nan 8.210 nan 0.000 0.475 191 I N 7.004 127.632 120.570 0.095 0.000 2.382 191 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 191 I C -0.460 175.764 176.117 0.178 0.000 1.007 191 I CA -0.445 60.946 61.300 0.151 0.000 1.142 191 I CB 1.243 39.345 38.000 0.171 0.000 1.289 191 I HN 0.507 nan 8.210 nan 0.000 0.453 192 F N 7.877 127.816 119.950 -0.018 0.000 2.434 192 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 192 F C -0.167 175.612 175.800 -0.035 0.000 1.136 192 F CA -0.815 57.154 58.000 -0.051 0.000 1.157 192 F CB 0.662 39.603 39.000 -0.097 0.000 1.167 192 F HN 0.102 nan 8.300 nan 0.000 0.539 193 V N 6.994 126.934 119.914 0.044 0.000 2.461 193 V HA 0.192 4.312 4.120 -0.000 0.000 0.275 193 V C -0.091 175.762 176.094 -0.401 0.000 1.047 193 V CA -0.491 61.711 62.300 -0.164 0.000 0.955 193 V CB 1.151 32.941 31.823 -0.055 0.000 0.988 193 V HN 0.808 nan 8.190 nan 0.000 0.471 194 N N 4.167 122.561 118.700 -0.510 0.000 2.264 194 N HA 0.435 5.175 4.740 -0.000 0.000 0.288 194 N C 0.199 175.514 175.510 -0.325 0.000 1.094 194 N CA -0.653 52.071 53.050 -0.544 0.000 0.817 194 N CB 2.528 40.444 38.487 -0.952 0.000 1.604 194 N HN 0.429 nan 8.380 nan 0.000 0.473 195 I N 1.172 121.572 120.570 -0.284 0.000 2.385 195 I HA 0.161 4.331 4.170 -0.000 0.000 0.244 195 I C 0.595 176.622 176.117 -0.150 0.000 1.089 195 I CA 0.544 61.715 61.300 -0.215 0.000 1.410 195 I CB 0.287 38.126 38.000 -0.269 0.000 1.117 195 I HN 0.364 nan 8.210 nan 0.000 0.429 196 L N 0.854 121.996 121.223 -0.135 0.000 2.385 196 L HA 0.738 5.078 4.340 -0.000 0.000 0.273 196 L C -1.078 175.761 176.870 -0.051 0.000 0.990 196 L CA -0.469 54.334 54.840 -0.062 0.000 0.821 196 L CB 1.918 43.974 42.059 -0.005 0.000 1.279 196 L HN 0.047 nan 8.230 nan 0.000 0.412 197 A N 3.413 126.215 122.820 -0.030 0.000 2.515 197 A HA 0.924 5.244 4.320 -0.000 0.000 0.296 197 A C -1.279 176.317 177.584 0.020 0.000 1.094 197 A CA -0.375 51.655 52.037 -0.012 0.000 0.718 197 A CB 1.866 20.838 19.000 -0.045 0.000 1.307 197 A HN 0.805 nan 8.150 nan 0.000 0.408 198 A N 1.414 124.254 122.820 0.033 0.000 2.317 198 A HA 0.746 5.066 4.320 -0.000 0.000 0.327 198 A C -2.009 175.597 177.584 0.037 0.000 1.178 198 A CA -1.813 50.251 52.037 0.046 0.000 0.817 198 A CB 0.617 19.654 19.000 0.062 0.000 1.189 198 A HN 0.448 nan 8.150 nan 0.000 0.489 199 P HA -0.291 nan 4.420 nan 0.000 0.217 199 P C 1.601 178.930 177.300 0.048 0.000 1.158 199 P CA 1.921 65.056 63.100 0.059 0.000 0.887 199 P CB 0.168 31.919 31.700 0.085 0.000 0.792 200 Q N -0.523 119.310 119.800 0.056 0.000 2.077 200 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 200 Q C 2.201 178.219 176.000 0.030 0.000 0.989 200 Q CA 2.300 58.136 55.803 0.054 0.000 0.853 200 Q CB -1.162 27.613 28.738 0.061 0.000 0.907 200 Q HN 0.215 nan 8.270 nan 0.000 0.418 201 G N 0.820 109.634 108.800 0.022 0.000 2.408 201 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 201 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 201 G C 1.410 176.288 174.900 -0.036 0.000 1.150 201 G CA 0.869 45.973 45.100 0.006 0.000 0.776 201 G HN 0.391 nan 8.290 nan 0.000 0.542 202 I N 0.609 121.141 120.570 -0.064 0.000 2.179 202 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 202 I C 2.763 178.747 176.117 -0.221 0.000 1.088 202 I CA 1.255 62.459 61.300 -0.160 0.000 1.357 202 I CB -0.284 37.592 38.000 -0.208 0.000 1.051 202 I HN 0.249 nan 8.210 nan 0.000 0.409 203 E N 0.409 120.518 120.200 -0.150 0.000 2.077 203 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 203 E C 2.343 178.987 176.600 0.074 0.000 0.989 203 E CA 0.800 57.220 56.400 0.033 0.000 0.800 203 E CB -0.176 29.634 29.700 0.183 0.000 0.746 203 E HN 0.339 nan 8.360 nan 0.000 0.452 204 R N 1.025 121.533 120.500 0.013 0.000 2.070 204 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 204 R C 2.501 178.773 176.300 -0.045 0.000 1.137 204 R CA 1.027 57.123 56.100 -0.007 0.000 0.945 204 R CB -0.858 29.432 30.300 -0.018 0.000 0.845 204 R HN 0.168 nan 8.270 nan 0.000 0.430 205 V N 0.643 120.494 119.914 -0.105 0.000 2.282 205 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 205 V C 1.912 177.887 176.094 -0.197 0.000 1.057 205 V CA 1.967 64.160 62.300 -0.178 0.000 1.032 205 V CB -0.453 31.163 31.823 -0.344 0.000 0.645 205 V HN 0.218 nan 8.190 nan 0.000 0.447 206 F N 0.439 120.396 119.950 0.012 0.000 2.456 206 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 206 F C 2.340 178.178 175.800 0.065 0.000 1.104 206 F CA 1.644 59.685 58.000 0.067 0.000 1.435 206 F CB -0.510 38.553 39.000 0.106 0.000 1.078 206 F HN 0.160 nan 8.300 nan 0.000 0.546 207 K N 0.610 121.116 120.400 0.177 0.000 2.097 207 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 207 K C 1.713 178.281 176.600 -0.054 0.000 1.050 207 K CA 1.559 57.897 56.287 0.086 0.000 0.938 207 K CB -0.005 32.529 32.500 0.056 0.000 0.718 207 K HN 0.279 nan 8.250 nan 0.000 0.442 208 E N -1.032 119.049 120.200 -0.198 0.000 2.102 208 E HA -0.065 4.284 4.350 -0.000 0.000 0.190 208 E C -0.259 175.889 176.600 -0.755 0.000 0.971 208 E CA 0.659 56.721 56.400 -0.563 0.000 0.821 208 E CB 0.326 29.524 29.700 -0.837 0.000 0.777 208 E HN 0.279 nan 8.360 nan 0.000 0.460 209 Y N 0.282 120.576 120.300 -0.010 0.000 2.705 209 Y HA 0.211 4.761 4.550 -0.000 0.000 0.355 209 Y C -1.950 174.001 175.900 0.084 0.000 1.039 209 Y CA -1.981 56.115 58.100 -0.005 0.000 1.233 209 Y CB 1.211 39.625 38.460 -0.075 0.000 1.103 209 Y HN 0.009 nan 8.280 nan 0.000 0.624 210 P HA -0.154 nan 4.420 nan 0.000 0.221 210 P C 0.652 178.150 177.300 0.329 0.000 1.150 210 P CA 1.349 64.659 63.100 0.349 0.000 0.800 210 P CB 0.514 32.336 31.700 0.204 0.000 0.787 211 K N 0.261 120.790 120.400 0.215 0.000 2.486 211 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 211 K C 1.131 177.829 176.600 0.162 0.000 1.033 211 K CA 0.212 56.592 56.287 0.157 0.000 1.004 211 K CB -0.206 32.343 32.500 0.081 0.000 0.798 211 K HN 0.175 nan 8.250 nan 0.000 0.495 212 V N 0.058 120.090 119.914 0.196 0.000 2.881 212 V HA 0.286 4.406 4.120 -0.000 0.000 0.303 212 V C -0.081 176.184 176.094 0.284 0.000 1.070 212 V CA -0.922 61.463 62.300 0.143 0.000 1.074 212 V CB 0.873 32.713 31.823 0.028 0.000 1.012 212 V HN 0.010 nan 8.190 nan 0.000 0.482 213 R N 3.364 123.998 120.500 0.223 0.000 2.540 213 R HA 0.735 5.075 4.340 -0.000 0.000 0.287 213 R C -0.374 176.078 176.300 0.252 0.000 0.980 213 R CA -0.493 55.771 56.100 0.274 0.000 0.966 213 R CB 1.730 32.156 30.300 0.210 0.000 1.106 213 R HN 0.981 nan 8.270 nan 0.000 0.480 214 M N 2.785 122.557 119.600 0.286 0.000 2.259 214 M HA 0.461 4.941 4.480 -0.000 0.000 0.304 214 M C -1.647 174.690 176.300 0.061 0.000 1.019 214 M CA -0.799 54.595 55.300 0.157 0.000 0.922 214 M CB 1.697 34.401 32.600 0.172 0.000 1.600 214 M HN 0.322 nan 8.290 nan 0.000 0.433 215 V N 3.423 123.308 119.914 -0.049 0.000 2.448 215 V HA 0.744 4.864 4.120 -0.000 0.000 0.295 215 V C -0.245 175.756 176.094 -0.155 0.000 1.025 215 V CA -0.437 61.829 62.300 -0.057 0.000 0.859 215 V CB 1.689 33.496 31.823 -0.027 0.000 0.988 215 V HN 0.923 nan 8.190 nan 0.000 0.431 216 T N 2.620 117.106 114.554 -0.114 0.000 2.883 216 T HA 0.654 5.004 4.350 -0.000 0.000 0.301 216 T C 0.616 175.267 174.700 -0.082 0.000 1.158 216 T CA 0.398 62.412 62.100 -0.143 0.000 1.007 216 T CB 2.066 70.840 68.868 -0.157 0.000 1.186 216 T HN 0.746 nan 8.240 nan 0.000 0.499 217 A N 1.685 124.453 122.820 -0.086 0.000 2.147 217 A HA 0.800 5.120 4.320 -0.000 0.000 0.211 217 A C 0.952 178.515 177.584 -0.036 0.000 1.160 217 A CA 0.853 52.858 52.037 -0.054 0.000 0.781 217 A CB -0.281 18.682 19.000 -0.062 0.000 0.842 217 A HN 1.440 nan 8.150 nan 0.000 0.475 218 A N -1.832 120.964 122.820 -0.040 0.000 2.601 218 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 218 A C -1.638 175.939 177.584 -0.012 0.000 1.075 218 A CA -0.319 51.707 52.037 -0.018 0.000 0.671 218 A CB 0.814 19.803 19.000 -0.018 0.000 1.277 218 A HN 0.550 nan 8.150 nan 0.000 0.417 219 V N 2.201 122.121 119.914 0.010 0.000 2.524 219 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 219 V C -0.964 175.149 176.094 0.032 0.000 1.035 219 V CA -0.605 61.708 62.300 0.021 0.000 0.867 219 V CB 1.577 33.421 31.823 0.035 0.000 1.004 219 V HN 0.962 nan 8.190 nan 0.000 0.426 220 D N 2.017 122.438 120.400 0.035 0.000 2.511 220 D HA 0.386 5.026 4.640 -0.000 0.000 0.276 220 D C 1.358 177.687 176.300 0.048 0.000 1.220 220 D CA -0.278 53.747 54.000 0.042 0.000 1.077 220 D CB 1.077 41.905 40.800 0.046 0.000 1.126 220 D HN 0.535 nan 8.370 nan 0.000 0.583 221 I N -1.801 118.798 120.570 0.048 0.000 2.494 221 I HA 0.097 4.267 4.170 -0.000 0.000 0.250 221 I C 0.669 176.818 176.117 0.053 0.000 1.112 221 I CA 0.596 61.926 61.300 0.049 0.000 1.438 221 I CB 0.204 38.230 38.000 0.044 0.000 1.111 221 I HN 0.436 nan 8.210 nan 0.000 0.431 222 C N -0.815 118.518 119.300 0.055 0.000 3.251 222 C HA 0.655 5.115 4.460 -0.000 0.000 0.376 222 C C -0.729 174.302 174.990 0.068 0.000 1.791 222 C CA -1.298 57.755 59.018 0.058 0.000 1.163 222 C CB 0.983 28.751 27.740 0.048 0.000 2.128 222 C HN 0.394 nan 8.230 nan 0.000 0.429 223 L N 2.067 123.328 121.223 0.064 0.000 2.319 223 L HA 0.597 4.937 4.340 -0.000 0.000 0.267 223 L C -0.308 176.579 176.870 0.028 0.000 1.011 223 L CA -0.340 54.542 54.840 0.069 0.000 0.818 223 L CB 1.922 44.037 42.059 0.093 0.000 1.316 223 L HN 1.005 nan 8.230 nan 0.000 0.432 224 N N -1.159 117.543 118.700 0.004 0.000 2.725 224 N HA 0.252 4.992 4.740 -0.000 0.000 0.312 224 N C 0.360 175.758 175.510 -0.187 0.000 1.295 224 N CA -0.731 52.294 53.050 -0.042 0.000 0.914 224 N CB 0.650 39.145 38.487 0.014 0.000 1.177 224 N HN 0.395 nan 8.380 nan 0.000 0.601 225 S N -0.616 114.971 115.700 -0.189 0.000 2.400 225 S HA -0.073 4.397 4.470 -0.000 0.000 0.232 225 S C 1.325 175.575 174.600 -0.584 0.000 1.025 225 S CA 0.975 58.987 58.200 -0.313 0.000 0.993 225 S CB -0.323 62.779 63.200 -0.164 0.000 0.808 225 S HN 0.479 nan 8.310 nan 0.000 0.478 226 R N -0.264 120.007 120.500 -0.382 0.000 2.334 226 R HA 0.169 4.509 4.340 -0.000 0.000 0.220 226 R C -0.588 175.469 176.300 -0.405 0.000 0.917 226 R CA -0.060 55.829 56.100 -0.351 0.000 1.073 226 R CB -0.098 30.179 30.300 -0.037 0.000 1.056 226 R HN 0.480 nan 8.270 nan 0.000 0.506 227 Y N -2.500 117.721 120.300 -0.131 0.000 3.892 227 Y HA -0.285 4.265 4.550 -0.000 0.000 0.231 227 Y C -0.712 175.051 175.900 -0.228 0.000 1.266 227 Y CA -0.029 57.970 58.100 -0.167 0.000 1.856 227 Y CB -2.648 35.698 38.460 -0.190 0.000 1.578 227 Y HN 0.094 nan 8.280 nan 0.000 0.669 228 Y N 0.221 120.577 120.300 0.093 0.000 2.360 228 Y HA 0.573 5.123 4.550 -0.000 0.000 0.337 228 Y C 0.633 176.574 175.900 0.069 0.000 1.039 228 Y CA -1.892 56.260 58.100 0.086 0.000 1.109 228 Y CB 0.747 39.243 38.460 0.061 0.000 1.201 228 Y HN -0.010 nan 8.280 nan 0.000 0.458 229 I N 3.374 124.100 120.570 0.259 0.000 2.692 229 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 229 I C -0.059 176.138 176.117 0.134 0.000 1.159 229 I CA 0.219 61.614 61.300 0.159 0.000 1.423 229 I CB 0.460 38.539 38.000 0.131 0.000 1.380 229 I HN 0.379 nan 8.210 nan 0.000 0.580 230 V N 7.349 127.320 119.914 0.094 0.000 2.709 230 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 230 V C -1.974 174.152 176.094 0.054 0.000 1.062 230 V CA -1.608 60.733 62.300 0.069 0.000 0.901 230 V CB 2.239 34.098 31.823 0.060 0.000 1.003 230 V HN 0.660 nan 8.190 nan 0.000 0.425 231 P HA 0.072 nan 4.420 nan 0.000 0.226 231 P C 0.966 178.293 177.300 0.044 0.000 1.146 231 P CA 1.649 64.770 63.100 0.036 0.000 0.773 231 P CB -0.346 31.369 31.700 0.025 0.000 0.772 232 G N 1.035 109.871 108.800 0.061 0.000 2.622 232 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 232 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 232 G C 0.348 175.297 174.900 0.080 0.000 1.308 232 G CA 0.105 45.254 45.100 0.082 0.000 0.919 232 G HN 0.356 nan 8.290 nan 0.000 0.565 233 I N 0.549 121.183 120.570 0.105 0.000 4.779 233 I HA 0.451 4.620 4.170 -0.000 0.000 0.339 233 I C 1.373 177.535 176.117 0.075 0.000 1.293 233 I CA 2.101 63.483 61.300 0.138 0.000 1.324 233 I CB -0.231 37.923 38.000 0.257 0.000 1.424 233 I HN 2.357 nan 8.210 nan 0.000 0.489 234 G N 1.867 110.659 108.800 -0.014 0.000 2.445 234 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 234 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 234 G C -0.709 174.114 174.900 -0.128 0.000 1.217 234 G CA -0.010 44.967 45.100 -0.204 0.000 1.002 234 G HN 0.243 nan 8.290 nan 0.000 0.574 235 D N 0.447 120.771 120.400 -0.126 0.000 2.411 235 D HA 0.436 5.076 4.640 -0.000 0.000 0.225 235 D C 1.185 177.558 176.300 0.122 0.000 1.156 235 D CA -0.402 53.661 54.000 0.105 0.000 0.874 235 D CB 0.580 41.447 40.800 0.113 0.000 1.034 235 D HN 0.268 nan 8.370 nan 0.000 0.502 236 F N 3.623 123.645 119.950 0.120 0.000 2.095 236 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 236 F C 2.137 178.020 175.800 0.139 0.000 1.104 236 F CA 2.133 60.229 58.000 0.160 0.000 1.232 236 F CB -0.109 38.997 39.000 0.178 0.000 0.987 236 F HN 0.483 nan 8.300 nan 0.000 0.475 237 G N -0.416 108.608 108.800 0.374 0.000 2.446 237 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.217 237 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.217 237 G C 1.370 176.419 174.900 0.247 0.000 1.168 237 G CA 1.160 46.477 45.100 0.361 0.000 0.771 237 G HN 0.316 nan 8.290 nan 0.000 0.551 238 D N 0.291 120.768 120.400 0.129 0.000 2.117 238 D HA -0.031 4.609 4.640 -0.000 0.000 0.198 238 D C 2.752 178.994 176.300 -0.096 0.000 0.982 238 D CA 0.577 54.606 54.000 0.049 0.000 0.828 238 D CB -0.204 40.606 40.800 0.016 0.000 0.967 238 D HN 0.254 nan 8.370 nan 0.000 0.464 239 R N -0.706 119.621 120.500 -0.288 0.000 2.092 239 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 239 R C 2.220 178.102 176.300 -0.696 0.000 1.119 239 R CA 0.763 56.468 56.100 -0.658 0.000 0.970 239 R CB -0.331 29.266 30.300 -1.171 0.000 0.864 239 R HN 0.293 nan 8.270 nan 0.000 0.440 240 Y N 0.085 120.011 120.300 -0.624 0.000 2.206 240 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 240 Y C 1.543 177.229 175.900 -0.358 0.000 1.123 240 Y CA 1.438 59.276 58.100 -0.436 0.000 1.142 240 Y CB -0.086 38.027 38.460 -0.577 0.000 1.006 240 Y HN -0.123 nan 8.280 nan 0.000 0.518 241 F N -0.133 119.870 119.950 0.089 0.000 2.780 241 F HA 0.198 4.725 4.527 -0.000 0.000 0.299 241 F C 1.779 177.553 175.800 -0.043 0.000 1.146 241 F CA 0.580 58.602 58.000 0.037 0.000 1.428 241 F CB -0.072 38.999 39.000 0.118 0.000 1.115 241 F HN 0.187 nan 8.300 nan 0.000 0.583 242 G N 1.051 109.872 108.800 0.035 0.000 2.198 242 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 242 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 242 G C 0.529 175.440 174.900 0.018 0.000 1.042 242 G CA 0.573 45.664 45.100 -0.015 0.000 0.791 242 G HN 0.397 nan 8.290 nan 0.000 0.502 243 T N -2.381 112.202 114.554 0.049 0.000 3.258 243 T HA 0.605 4.955 4.350 -0.000 0.000 0.259 243 T C 0.705 175.414 174.700 0.016 0.000 0.963 243 T CA 0.398 62.521 62.100 0.039 0.000 0.919 243 T CB -0.011 68.894 68.868 0.062 0.000 1.110 243 T HN 0.679 nan 8.240 nan 0.000 0.550 244 M N 0.000 119.591 119.600 -0.015 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 244 M CB 0.000 32.558 32.600 -0.071 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411