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 2ibn_1_B DATA FIRST_RESID 36 DATA SEQUENCE SXDRVFTTYK LXHTHQTVDF VRSKHAQFGG FSYKKXTVXE AVDLLDGLVD DATA SEQUENCE ESXXXXXXPN SFHAFQTAEG IRKAHPDKDW FHLVGLLHDL GKVLALFGEP DATA SEQUENCE QWAVVGDTFP VGCRPQASVV FCDSTFQDNP DLQDPRYSTE LGXYQPHCGL DATA SEQUENCE DRVLXSWGHD EYXYQVXKFN KFSLPPEAFY XIRFHSFYPW HTGRDYQQLC DATA SEQUENCE SQQDLAXLPW VREFNKFDLX XXXXXXXXVD KLRPYYQGLI DKYCPGILSW 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.660 174.600 0.099 0.000 1.055 36 S CA 0.000 58.258 58.200 0.097 0.000 1.107 36 S CB 0.000 63.284 63.200 0.139 0.000 0.593 39 R N 1.710 122.255 120.500 0.075 0.000 2.081 39 R HA -0.049 4.289 4.340 -0.003 0.000 0.235 39 R C 1.941 178.294 176.300 0.089 0.000 1.131 39 R CA 1.386 57.527 56.100 0.068 0.000 0.960 39 R CB -0.054 30.274 30.300 0.046 0.000 0.856 39 R HN -0.053 nan 8.270 nan 0.000 0.436 40 V N 0.786 120.781 119.914 0.135 0.000 2.282 40 V HA -0.282 3.836 4.120 -0.003 0.000 0.249 40 V C 2.023 178.300 176.094 0.305 0.000 1.057 40 V CA 2.131 64.562 62.300 0.217 0.000 1.032 40 V CB -0.660 31.350 31.823 0.312 0.000 0.645 40 V HN 0.342 nan 8.190 nan 0.000 0.447 41 F N 1.035 121.018 119.950 0.056 0.000 2.134 41 F HA -0.195 4.330 4.527 -0.004 0.000 0.299 41 F C 2.466 178.199 175.800 -0.113 0.000 1.097 41 F CA 2.127 60.009 58.000 -0.198 0.000 1.264 41 F CB -0.371 38.347 39.000 -0.469 0.000 1.001 41 F HN 0.098 nan 8.300 nan 0.000 0.479 42 T N -0.478 114.143 114.554 0.111 0.000 2.746 42 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 42 T C 1.831 176.481 174.700 -0.083 0.000 1.039 42 T CA 1.975 64.085 62.100 0.017 0.000 1.142 42 T CB -0.580 68.320 68.868 0.054 0.000 0.866 42 T HN 0.318 nan 8.240 nan 0.000 0.444 43 T N 1.052 115.566 114.554 -0.068 0.000 2.684 43 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 43 T C 1.635 176.180 174.700 -0.258 0.000 1.036 43 T CA 1.347 63.371 62.100 -0.126 0.000 1.148 43 T CB -0.536 68.220 68.868 -0.186 0.000 0.863 43 T HN 0.430 nan 8.240 nan 0.000 0.436 44 Y N 1.276 121.442 120.300 -0.223 0.000 2.314 44 Y HA 0.045 4.593 4.550 -0.003 0.000 0.293 44 Y C 2.454 177.927 175.900 -0.713 0.000 1.129 44 Y CA 0.714 58.522 58.100 -0.487 0.000 1.201 44 Y CB -0.274 37.998 38.460 -0.314 0.000 0.999 44 Y HN 0.073 nan 8.280 nan 0.000 0.541 45 K N 0.807 120.927 120.400 -0.467 0.000 2.026 45 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 45 K C 0.623 176.956 176.600 -0.445 0.000 1.048 45 K CA 0.839 56.845 56.287 -0.468 0.000 0.929 45 K CB -0.637 31.630 32.500 -0.388 0.000 0.713 45 K HN 0.171 nan 8.250 nan 0.000 0.439 49 T N -0.102 114.164 114.554 -0.480 0.000 2.852 49 T HA -0.042 4.306 4.350 -0.003 0.000 0.256 49 T C 1.403 175.753 174.700 -0.584 0.000 1.038 49 T CA 1.081 62.835 62.100 -0.576 0.000 1.141 49 T CB -0.031 68.341 68.868 -0.825 0.000 0.869 49 T HN 0.440 nan 8.240 nan 0.000 0.439 50 H N 0.236 119.048 119.070 -0.429 0.000 2.595 50 H HA 0.252 4.806 4.556 -0.003 0.000 0.265 50 H C 1.016 176.130 175.328 -0.358 0.000 0.953 50 H CA 0.235 56.002 56.048 -0.469 0.000 1.197 50 H CB 0.178 29.414 29.762 -0.877 0.000 1.438 50 H HN 0.265 nan 8.280 nan 0.000 0.531 51 Q N 2.942 122.709 119.800 -0.055 0.000 2.664 51 Q HA 0.077 4.415 4.340 -0.003 0.000 0.223 51 Q C -0.124 176.038 176.000 0.271 0.000 1.298 51 Q CA -0.339 55.559 55.803 0.159 0.000 0.965 51 Q CB -0.106 28.866 28.738 0.391 0.000 1.510 51 Q HN 0.366 nan 8.270 nan 0.000 0.567 52 T N -2.782 111.922 114.554 0.250 0.000 2.897 52 T HA 0.320 4.668 4.350 -0.003 0.000 0.278 52 T C 1.282 176.050 174.700 0.114 0.000 0.981 52 T CA -0.561 61.642 62.100 0.173 0.000 0.973 52 T CB 0.906 69.865 68.868 0.152 0.000 1.092 52 T HN 0.120 nan 8.240 nan 0.000 0.543 53 V N 1.218 121.085 119.914 -0.079 0.000 2.231 53 V HA -0.223 3.895 4.120 -0.003 0.000 0.250 53 V C 2.557 178.625 176.094 -0.043 0.000 1.058 53 V CA 2.393 64.595 62.300 -0.165 0.000 1.022 53 V CB -0.913 30.632 31.823 -0.463 0.000 0.640 53 V HN 0.888 nan 8.190 nan 0.000 0.445 54 D N -0.802 119.610 120.400 0.021 0.000 2.123 54 D HA -0.198 4.440 4.640 -0.003 0.000 0.196 54 D C 1.860 178.198 176.300 0.064 0.000 0.992 54 D CA 1.461 55.489 54.000 0.047 0.000 0.833 54 D CB -0.383 40.470 40.800 0.088 0.000 0.954 54 D HN 0.474 nan 8.370 nan 0.000 0.455 55 F N 1.277 121.242 119.950 0.025 0.000 2.102 55 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 55 F C 2.214 178.017 175.800 0.005 0.000 1.105 55 F CA 1.078 59.112 58.000 0.057 0.000 1.239 55 F CB -0.328 38.770 39.000 0.164 0.000 0.991 55 F HN -0.198 nan 8.300 nan 0.000 0.474 56 V N 0.737 120.676 119.914 0.042 0.000 2.343 56 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 56 V C 2.497 178.424 176.094 -0.277 0.000 1.051 56 V CA 2.279 64.531 62.300 -0.081 0.000 1.036 56 V CB -0.729 31.127 31.823 0.055 0.000 0.654 56 V HN 0.271 nan 8.190 nan 0.000 0.451 57 R N -0.209 120.137 120.500 -0.258 0.000 2.092 57 R HA -0.105 4.233 4.340 -0.003 0.000 0.231 57 R C 2.597 178.755 176.300 -0.236 0.000 1.119 57 R CA 1.520 57.463 56.100 -0.262 0.000 0.970 57 R CB -0.393 29.805 30.300 -0.170 0.000 0.864 57 R HN 0.437 nan 8.270 nan 0.000 0.440 58 S N 0.473 116.015 115.700 -0.264 0.000 2.382 58 S HA -0.075 4.393 4.470 -0.003 0.000 0.228 58 S C 1.638 175.984 174.600 -0.424 0.000 1.027 58 S CA 1.081 59.106 58.200 -0.292 0.000 0.991 58 S CB 0.043 63.079 63.200 -0.274 0.000 0.823 58 S HN 0.168 nan 8.310 nan 0.000 0.469 59 K N 0.776 120.802 120.400 -0.622 0.000 2.167 59 K HA 0.089 4.407 4.320 -0.003 0.000 0.203 59 K C 1.790 177.881 176.600 -0.849 0.000 1.052 59 K CA 0.958 56.712 56.287 -0.889 0.000 0.956 59 K CB -0.565 31.014 32.500 -1.536 0.000 0.735 59 K HN 0.587 nan 8.250 nan 0.000 0.451 60 H N 0.061 118.676 119.070 -0.759 0.000 2.389 60 H HA -0.018 4.536 4.556 -0.003 0.000 0.299 60 H C 1.864 177.004 175.328 -0.312 0.000 1.081 60 H CA 1.034 56.806 56.048 -0.460 0.000 1.345 60 H CB 0.316 29.950 29.762 -0.213 0.000 1.393 60 H HN 0.177 nan 8.280 nan 0.000 0.520 61 A N 0.993 123.709 122.820 -0.174 0.000 1.898 61 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 61 A C 2.288 179.712 177.584 -0.267 0.000 1.181 61 A CA 1.570 53.496 52.037 -0.186 0.000 0.620 61 A CB -0.589 18.313 19.000 -0.164 0.000 0.819 61 A HN 0.421 nan 8.150 nan 0.000 0.442 62 Q N -1.837 117.736 119.800 -0.378 0.000 2.124 62 Q HA -0.149 4.189 4.340 -0.003 0.000 0.202 62 Q C 1.109 176.727 176.000 -0.637 0.000 0.977 62 Q CA 1.741 57.221 55.803 -0.538 0.000 0.850 62 Q CB -0.101 28.192 28.738 -0.743 0.000 0.901 62 Q HN 0.666 nan 8.270 nan 0.000 0.429 63 F N -1.821 117.964 119.950 -0.274 0.000 2.704 63 F HA 0.306 4.831 4.527 -0.003 0.000 0.304 63 F C 1.848 177.331 175.800 -0.529 0.000 1.094 63 F CA 0.333 58.197 58.000 -0.227 0.000 1.275 63 F CB 0.277 39.232 39.000 -0.075 0.000 1.073 63 F HN 0.085 nan 8.300 nan 0.000 0.586 64 G N -0.078 108.474 108.800 -0.413 0.000 2.708 64 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.210 64 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.210 64 G C 1.806 176.237 174.900 -0.781 0.000 1.141 64 G CA 0.800 45.521 45.100 -0.632 0.000 0.788 64 G HN 0.473 nan 8.290 nan 0.000 0.531 65 G N -0.468 107.967 108.800 -0.607 0.000 2.986 65 G HA2 0.279 4.237 3.960 -0.003 0.000 0.213 65 G HA3 0.279 4.237 3.960 -0.003 0.000 0.213 65 G C 0.443 175.114 174.900 -0.381 0.000 1.156 65 G CA -0.467 44.409 45.100 -0.374 0.000 0.763 65 G HN 0.262 nan 8.290 nan 0.000 0.547 66 F N 1.087 120.929 119.950 -0.180 0.000 2.969 66 F HA -0.217 4.308 4.527 -0.003 0.000 0.273 66 F C 1.379 177.157 175.800 -0.036 0.000 0.986 66 F CA 0.636 58.522 58.000 -0.189 0.000 0.926 66 F CB -2.310 36.200 39.000 -0.817 0.000 0.887 66 F HN 0.276 nan 8.300 nan 0.000 0.816 67 S N -3.532 112.244 115.700 0.128 0.000 2.937 67 S HA 0.267 4.735 4.470 -0.003 0.000 0.252 67 S C 0.949 175.549 174.600 0.001 0.000 1.022 67 S CA -0.443 57.797 58.200 0.066 0.000 1.079 67 S CB -0.249 62.933 63.200 -0.030 0.000 1.035 67 S HN 0.340 nan 8.310 nan 0.000 0.594 68 Y N 2.401 122.687 120.300 -0.023 0.000 2.220 68 Y HA 0.346 4.894 4.550 -0.003 0.000 0.291 68 Y C 1.154 176.900 175.900 -0.257 0.000 1.129 68 Y CA 1.090 59.050 58.100 -0.234 0.000 1.161 68 Y CB 0.186 38.347 38.460 -0.499 0.000 0.997 68 Y HN 0.274 nan 8.280 nan 0.000 0.522 69 K N -0.260 120.198 120.400 0.096 0.000 2.546 69 K HA 0.322 4.640 4.320 -0.003 0.000 0.264 69 K C -1.248 175.525 176.600 0.289 0.000 0.937 69 K CA -0.702 55.650 56.287 0.107 0.000 0.833 69 K CB 1.675 34.204 32.500 0.048 0.000 1.378 69 K HN -0.199 nan 8.250 nan 0.000 0.432 76 A N 1.478 124.211 122.820 -0.145 0.000 1.898 76 A HA -0.076 4.242 4.320 -0.003 0.000 0.216 76 A C 2.274 179.757 177.584 -0.169 0.000 1.181 76 A CA 1.567 53.432 52.037 -0.286 0.000 0.620 76 A CB -0.603 18.087 19.000 -0.517 0.000 0.819 76 A HN 0.079 nan 8.150 nan 0.000 0.442 77 V N 0.893 120.749 119.914 -0.096 0.000 2.282 77 V HA -0.296 3.822 4.120 -0.003 0.000 0.249 77 V C 2.128 178.176 176.094 -0.076 0.000 1.057 77 V CA 2.488 64.727 62.300 -0.102 0.000 1.032 77 V CB -0.833 30.916 31.823 -0.123 0.000 0.645 77 V HN 0.512 nan 8.190 nan 0.000 0.447 78 D N -0.578 119.794 120.400 -0.047 0.000 2.183 78 D HA -0.081 4.557 4.640 -0.003 0.000 0.203 78 D C 1.894 178.160 176.300 -0.056 0.000 0.969 78 D CA 0.655 54.631 54.000 -0.039 0.000 0.842 78 D CB -0.234 40.558 40.800 -0.014 0.000 0.957 78 D HN 0.284 nan 8.370 nan 0.000 0.484 79 L N 0.395 121.571 121.223 -0.078 0.000 2.131 79 L HA -0.069 4.269 4.340 -0.003 0.000 0.210 79 L C 1.877 178.692 176.870 -0.091 0.000 1.092 79 L CA 1.127 55.916 54.840 -0.086 0.000 0.759 79 L CB -0.195 41.789 42.059 -0.126 0.000 0.903 79 L HN 0.042 nan 8.230 nan 0.000 0.435 80 L N -1.084 120.078 121.223 -0.101 0.000 2.599 80 L HA -0.027 4.311 4.340 -0.003 0.000 0.230 80 L C 1.446 178.286 176.870 -0.050 0.000 1.141 80 L CA -0.139 54.648 54.840 -0.088 0.000 0.877 80 L CB -0.616 41.382 42.059 -0.101 0.000 1.009 80 L HN 0.173 nan 8.230 nan 0.000 0.447 81 D N 1.160 121.531 120.400 -0.049 0.000 2.221 81 D HA -0.129 4.509 4.640 -0.003 0.000 0.204 81 D C 1.879 178.186 176.300 0.012 0.000 0.982 81 D CA 1.299 55.289 54.000 -0.017 0.000 0.857 81 D CB 0.024 40.809 40.800 -0.024 0.000 0.934 81 D HN 0.339 nan 8.370 nan 0.000 0.475 82 G N -0.172 108.621 108.800 -0.013 0.000 3.518 82 G HA2 0.322 4.280 3.960 -0.003 0.000 0.273 82 G HA3 0.322 4.280 3.960 -0.003 0.000 0.273 82 G C -0.242 174.645 174.900 -0.023 0.000 1.199 82 G CA -0.178 44.916 45.100 -0.010 0.000 0.899 82 G HN 0.081 nan 8.290 nan 0.000 0.533 83 L N 0.701 121.911 121.223 -0.021 0.000 2.482 83 L HA 0.567 4.905 4.340 -0.003 0.000 0.269 83 L C -0.994 175.865 176.870 -0.018 0.000 0.967 83 L CA -0.784 54.033 54.840 -0.038 0.000 0.851 83 L CB 2.315 44.326 42.059 -0.079 0.000 1.242 83 L HN -0.141 nan 8.230 nan 0.000 0.404 84 V N 3.925 123.828 119.914 -0.018 0.000 2.370 84 V HA 0.337 4.455 4.120 -0.003 0.000 0.279 84 V C -0.350 175.721 176.094 -0.037 0.000 1.029 84 V CA -0.672 61.620 62.300 -0.013 0.000 0.870 84 V CB 1.491 33.316 31.823 0.003 0.000 0.984 84 V HN 0.720 nan 8.190 nan 0.000 0.451 85 D N 3.934 124.305 120.400 -0.049 0.000 2.338 85 D HA 0.075 4.713 4.640 -0.003 0.000 0.255 85 D C 0.922 177.193 176.300 -0.048 0.000 1.237 85 D CA 0.031 53.987 54.000 -0.074 0.000 0.883 85 D CB 1.078 41.817 40.800 -0.101 0.000 1.087 85 D HN 0.652 nan 8.370 nan 0.000 0.485 86 E N 1.530 121.699 120.200 -0.050 0.000 2.512 86 E HA 0.004 4.352 4.350 -0.003 0.000 0.195 86 E C 0.627 177.211 176.600 -0.027 0.000 1.083 86 E CA -0.095 56.288 56.400 -0.027 0.000 0.873 86 E CB 0.220 29.906 29.700 -0.023 0.000 0.897 86 E HN 0.481 nan 8.360 nan 0.000 0.514 95 N N 0.372 119.136 118.700 0.106 0.000 2.348 95 N HA -0.146 4.592 4.740 -0.003 0.000 0.185 95 N C 1.548 177.127 175.510 0.116 0.000 1.019 95 N CA 1.692 54.802 53.050 0.101 0.000 0.880 95 N CB 0.081 38.573 38.487 0.008 0.000 0.965 95 N HN 0.505 nan 8.380 nan 0.000 0.437 96 S N -0.966 114.760 115.700 0.044 0.000 2.402 96 S HA -0.089 4.379 4.470 -0.003 0.000 0.229 96 S C 1.774 176.381 174.600 0.012 0.000 1.021 96 S CA 0.619 58.793 58.200 -0.044 0.000 0.974 96 S CB -0.704 62.411 63.200 -0.141 0.000 0.800 96 S HN 0.235 nan 8.310 nan 0.000 0.484 97 F N 1.867 121.936 119.950 0.198 0.000 2.171 97 F HA 0.014 4.539 4.527 -0.004 0.000 0.300 97 F C 2.649 178.581 175.800 0.221 0.000 1.090 97 F CA 1.325 59.459 58.000 0.223 0.000 1.293 97 F CB -0.983 38.101 39.000 0.139 0.000 1.013 97 F HN 0.318 nan 8.300 nan 0.000 0.486 98 H N 0.173 119.400 119.070 0.261 0.000 2.387 98 H HA -0.107 4.447 4.556 -0.003 0.000 0.299 98 H C 2.140 177.547 175.328 0.132 0.000 1.099 98 H CA 1.404 57.560 56.048 0.181 0.000 1.315 98 H CB -0.343 29.504 29.762 0.141 0.000 1.380 98 H HN 0.129 nan 8.280 nan 0.000 0.513 99 A N 0.059 122.852 122.820 -0.045 0.000 1.865 99 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 99 A C 2.244 179.630 177.584 -0.330 0.000 1.191 99 A CA 1.773 53.659 52.037 -0.251 0.000 0.623 99 A CB -1.265 17.511 19.000 -0.375 0.000 0.826 99 A HN 0.458 nan 8.150 nan 0.000 0.444 100 F N -0.027 119.828 119.950 -0.158 0.000 2.134 100 F HA -0.187 4.338 4.527 -0.004 0.000 0.299 100 F C 2.789 178.536 175.800 -0.088 0.000 1.097 100 F CA 1.845 59.738 58.000 -0.178 0.000 1.264 100 F CB -0.662 38.289 39.000 -0.081 0.000 1.001 100 F HN 0.282 nan 8.300 nan 0.000 0.479 101 Q N -0.431 119.463 119.800 0.157 0.000 2.096 101 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 101 Q C 2.169 178.169 176.000 -0.001 0.000 0.982 101 Q CA 2.199 58.062 55.803 0.100 0.000 0.850 101 Q CB -0.527 28.296 28.738 0.141 0.000 0.901 101 Q HN 0.376 nan 8.270 nan 0.000 0.422 102 T N 0.831 115.316 114.554 -0.115 0.000 2.708 102 T HA -0.157 4.191 4.350 -0.003 0.000 0.266 102 T C 1.928 176.540 174.700 -0.147 0.000 1.037 102 T CA 1.212 63.215 62.100 -0.162 0.000 1.146 102 T CB -0.397 68.312 68.868 -0.264 0.000 0.865 102 T HN 0.402 nan 8.240 nan 0.000 0.435 103 A N 1.916 124.656 122.820 -0.133 0.000 1.892 103 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 103 A C 2.333 179.898 177.584 -0.032 0.000 1.188 103 A CA 1.517 53.501 52.037 -0.089 0.000 0.631 103 A CB -0.491 18.338 19.000 -0.284 0.000 0.822 103 A HN 0.342 nan 8.150 nan 0.000 0.447 104 E N -0.595 119.614 120.200 0.014 0.000 2.106 104 E HA -0.099 4.249 4.350 -0.003 0.000 0.192 104 E C 2.201 178.745 176.600 -0.093 0.000 0.984 104 E CA 1.028 57.436 56.400 0.014 0.000 0.806 104 E CB -0.699 29.054 29.700 0.089 0.000 0.750 104 E HN 0.589 nan 8.360 nan 0.000 0.458 105 G N 1.440 110.187 108.800 -0.089 0.000 2.421 105 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 105 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 105 G C 1.779 176.417 174.900 -0.437 0.000 1.171 105 G CA 0.665 45.729 45.100 -0.060 0.000 0.775 105 G HN 0.187 nan 8.290 nan 0.000 0.543 106 I N 0.407 120.487 120.570 -0.816 0.000 2.151 106 I HA -0.232 3.936 4.170 -0.003 0.000 0.243 106 I C 2.831 178.602 176.117 -0.577 0.000 1.080 106 I CA 1.676 62.266 61.300 -1.184 0.000 1.339 106 I CB -0.223 37.160 38.000 -1.029 0.000 1.039 106 I HN 0.142 nan 8.210 nan 0.000 0.409 107 R N 1.383 121.605 120.500 -0.463 0.000 2.105 107 R HA -0.241 4.097 4.340 -0.003 0.000 0.239 107 R C 2.310 178.416 176.300 -0.323 0.000 1.135 107 R CA 1.832 57.547 56.100 -0.641 0.000 0.967 107 R CB -0.196 29.578 30.300 -0.877 0.000 0.861 107 R HN 0.233 nan 8.270 nan 0.000 0.442 108 K N -0.412 119.845 120.400 -0.239 0.000 2.057 108 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 108 K C 1.783 178.310 176.600 -0.122 0.000 1.050 108 K CA 1.458 57.660 56.287 -0.140 0.000 0.935 108 K CB -0.119 32.333 32.500 -0.081 0.000 0.715 108 K HN 0.293 nan 8.250 nan 0.000 0.439 109 A N -0.067 122.657 122.820 -0.160 0.000 2.072 109 A HA -0.034 4.284 4.320 -0.003 0.000 0.216 109 A C 0.317 177.628 177.584 -0.455 0.000 1.156 109 A CA 0.680 52.579 52.037 -0.230 0.000 0.701 109 A CB -0.040 18.918 19.000 -0.071 0.000 0.816 109 A HN 0.388 nan 8.150 nan 0.000 0.458 110 H N -1.105 117.925 119.070 -0.066 0.000 2.511 110 H HA 0.160 4.715 4.556 -0.002 0.000 0.228 110 H C -2.180 173.236 175.328 0.146 0.000 1.424 110 H CA -1.125 54.949 56.048 0.044 0.000 1.321 110 H CB 0.659 30.458 29.762 0.062 0.000 1.720 110 H HN 0.338 nan 8.280 nan 0.000 0.512 111 P HA -0.129 nan 4.420 nan 0.000 0.220 111 P C 0.968 178.421 177.300 0.253 0.000 1.148 111 P CA 1.213 64.411 63.100 0.164 0.000 0.803 111 P CB 0.395 32.118 31.700 0.038 0.000 0.782 112 D N -1.354 119.152 120.400 0.176 0.000 2.339 112 D HA -0.011 4.627 4.640 -0.003 0.000 0.217 112 D C 0.282 176.622 176.300 0.067 0.000 1.050 112 D CA 0.219 54.295 54.000 0.126 0.000 0.856 112 D CB -0.096 40.770 40.800 0.109 0.000 0.922 112 D HN 0.023 nan 8.370 nan 0.000 0.518 113 K N 2.415 122.805 120.400 -0.017 0.000 2.403 113 K HA 0.076 4.394 4.320 -0.003 0.000 0.235 113 K C 0.595 176.722 176.600 -0.788 0.000 1.142 113 K CA -0.213 55.901 56.287 -0.289 0.000 1.114 113 K CB 0.943 33.286 32.500 -0.260 0.000 1.777 113 K HN 0.148 nan 8.250 nan 0.000 0.424 114 D N 1.433 121.513 120.400 -0.533 0.000 2.144 114 D HA -0.233 4.405 4.640 -0.003 0.000 0.199 114 D C 1.597 177.723 176.300 -0.290 0.000 0.984 114 D CA 0.937 54.617 54.000 -0.533 0.000 0.834 114 D CB -0.374 40.452 40.800 0.044 0.000 0.955 114 D HN 0.589 nan 8.370 nan 0.000 0.465 115 W N 0.119 121.330 121.300 -0.149 0.000 2.342 115 W HA -0.175 4.483 4.660 -0.003 0.000 0.297 115 W C 1.632 178.073 176.519 -0.130 0.000 1.213 115 W CA 0.117 57.229 57.345 -0.390 0.000 1.251 115 W CB -1.308 27.822 29.460 -0.551 0.000 1.136 115 W HN -0.177 nan 8.180 nan 0.000 0.526 116 F N 2.501 121.816 119.950 -1.057 0.000 2.113 116 F HA -0.096 4.429 4.527 -0.004 0.000 0.297 116 F C 2.654 178.328 175.800 -0.211 0.000 1.103 116 F CA 1.701 59.192 58.000 -0.848 0.000 1.248 116 F CB -1.225 37.108 39.000 -1.112 0.000 0.999 116 F HN -0.016 nan 8.300 nan 0.000 0.475 117 H N -1.147 117.909 119.070 -0.023 0.000 2.319 117 H HA -0.228 4.326 4.556 -0.004 0.000 0.297 117 H C 2.136 177.569 175.328 0.176 0.000 1.097 117 H CA 1.225 57.325 56.048 0.087 0.000 1.285 117 H CB -0.469 29.462 29.762 0.281 0.000 1.368 117 H HN 0.221 nan 8.280 nan 0.000 0.495 118 L N 0.926 122.325 121.223 0.292 0.000 2.079 118 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 118 L C 2.332 179.277 176.870 0.125 0.000 1.081 118 L CA 1.061 56.020 54.840 0.199 0.000 0.752 118 L CB -0.555 41.588 42.059 0.140 0.000 0.896 118 L HN 0.089 nan 8.230 nan 0.000 0.433 119 V N 0.125 120.133 119.914 0.157 0.000 2.278 119 V HA -0.343 3.775 4.120 -0.003 0.000 0.251 119 V C 2.606 178.807 176.094 0.179 0.000 1.062 119 V CA 2.049 64.439 62.300 0.150 0.000 1.038 119 V CB -1.617 30.370 31.823 0.273 0.000 0.646 119 V HN 0.661 nan 8.190 nan 0.000 0.447 120 G N -0.672 108.252 108.800 0.206 0.000 2.476 120 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.218 120 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.218 120 G C 1.582 176.556 174.900 0.123 0.000 1.164 120 G CA 1.261 46.471 45.100 0.184 0.000 0.768 120 G HN 0.460 nan 8.290 nan 0.000 0.560 121 L N 0.045 121.230 121.223 -0.064 0.000 2.083 121 L HA 0.137 4.475 4.340 -0.003 0.000 0.209 121 L C 2.589 179.387 176.870 -0.120 0.000 1.083 121 L CA 1.306 55.997 54.840 -0.248 0.000 0.752 121 L CB -0.119 41.714 42.059 -0.376 0.000 0.899 121 L HN 0.207 nan 8.230 nan 0.000 0.433 122 L N -1.169 120.053 121.223 -0.002 0.000 2.375 122 L HA -0.081 4.257 4.340 -0.003 0.000 0.215 122 L C 2.513 179.381 176.870 -0.003 0.000 1.108 122 L CA 0.586 55.436 54.840 0.016 0.000 0.830 122 L CB -0.840 41.242 42.059 0.039 0.000 0.959 122 L HN 0.504 nan 8.230 nan 0.000 0.457 123 H N -0.808 118.233 119.070 -0.048 0.000 2.421 123 H HA -0.148 4.406 4.556 -0.003 0.000 0.298 123 H C 0.400 175.744 175.328 0.026 0.000 1.087 123 H CA 1.362 57.345 56.048 -0.108 0.000 1.330 123 H CB 0.060 29.715 29.762 -0.178 0.000 1.388 123 H HN 0.259 nan 8.280 nan 0.000 0.526 124 D N 0.300 120.379 120.400 -0.536 0.000 2.440 124 D HA 0.177 4.815 4.640 -0.003 0.000 0.216 124 D C 1.965 178.230 176.300 -0.059 0.000 1.150 124 D CA -0.168 53.703 54.000 -0.216 0.000 0.832 124 D CB 0.439 41.025 40.800 -0.357 0.000 0.992 124 D HN 0.356 nan 8.370 nan 0.000 0.502 125 L N -0.113 121.102 121.223 -0.014 0.000 2.291 125 L HA 0.060 4.398 4.340 -0.003 0.000 0.214 125 L C 2.349 179.306 176.870 0.145 0.000 1.120 125 L CA 0.708 55.578 54.840 0.050 0.000 0.799 125 L CB -0.345 41.811 42.059 0.161 0.000 0.925 125 L HN 0.083 nan 8.230 nan 0.000 0.446 126 G N 0.596 109.507 108.800 0.185 0.000 2.549 126 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.222 126 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.222 126 G C 1.527 176.480 174.900 0.089 0.000 1.100 126 G CA 0.421 45.683 45.100 0.270 0.000 0.739 126 G HN 0.380 nan 8.290 nan 0.000 0.577 127 K N 0.332 120.711 120.400 -0.036 0.000 2.585 127 K HA -0.001 4.317 4.320 -0.003 0.000 0.194 127 K C 2.446 178.871 176.600 -0.293 0.000 1.037 127 K CA 0.790 56.965 56.287 -0.187 0.000 0.964 127 K CB -0.060 32.311 32.500 -0.215 0.000 0.787 127 K HN 0.437 nan 8.250 nan 0.000 0.488 128 V N -1.651 118.062 119.914 -0.336 0.000 2.867 128 V HA -0.193 3.925 4.120 -0.003 0.000 0.260 128 V C 1.762 177.168 176.094 -1.147 0.000 1.099 128 V CA 1.216 63.133 62.300 -0.637 0.000 1.122 128 V CB -0.815 30.610 31.823 -0.662 0.000 0.708 128 V HN 0.204 nan 8.190 nan 0.000 0.490 129 L N 0.978 121.654 121.223 -0.913 0.000 2.043 129 L HA -0.190 4.148 4.340 -0.003 0.000 0.212 129 L C 3.049 179.600 176.870 -0.532 0.000 1.075 129 L CA 1.990 56.301 54.840 -0.882 0.000 0.752 129 L CB -0.953 40.656 42.059 -0.750 0.000 0.891 129 L HN 0.444 nan 8.230 nan 0.000 0.432 130 A N -0.141 122.438 122.820 -0.402 0.000 1.978 130 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 130 A C 2.209 179.679 177.584 -0.191 0.000 1.170 130 A CA 1.510 53.397 52.037 -0.250 0.000 0.636 130 A CB -0.647 18.228 19.000 -0.209 0.000 0.810 130 A HN 0.411 nan 8.150 nan 0.000 0.448 131 L N -1.649 119.410 121.223 -0.273 0.000 2.313 131 L HA -0.027 4.311 4.340 -0.003 0.000 0.214 131 L C 1.356 178.287 176.870 0.103 0.000 1.119 131 L CA 0.337 55.101 54.840 -0.127 0.000 0.809 131 L CB -0.290 41.669 42.059 -0.166 0.000 0.933 131 L HN 0.329 nan 8.230 nan 0.000 0.449 132 F N 0.083 120.011 119.950 -0.038 0.000 2.811 132 F HA 0.269 4.795 4.527 -0.003 0.000 0.301 132 F C 1.820 177.654 175.800 0.057 0.000 1.151 132 F CA 0.146 58.172 58.000 0.044 0.000 1.412 132 F CB -0.973 38.014 39.000 -0.021 0.000 1.113 132 F HN 0.158 nan 8.300 nan 0.000 0.579 133 G N -0.536 108.353 108.800 0.148 0.000 2.176 133 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.232 133 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.232 133 G C 0.177 175.095 174.900 0.030 0.000 0.986 133 G CA -0.413 44.740 45.100 0.087 0.000 0.643 133 G HN 0.210 nan 8.290 nan 0.000 0.522 134 E N 1.711 121.903 120.200 -0.014 0.000 2.354 134 E HA 0.352 4.700 4.350 -0.003 0.000 0.269 134 E C -1.907 174.583 176.600 -0.185 0.000 1.036 134 E CA -1.424 54.924 56.400 -0.086 0.000 0.876 134 E CB 1.124 30.754 29.700 -0.118 0.000 1.009 134 E HN 0.313 nan 8.360 nan 0.000 0.416 135 P HA 0.069 nan 4.420 nan 0.000 0.272 135 P C 0.347 177.365 177.300 -0.470 0.000 1.223 135 P CA -0.056 62.811 63.100 -0.389 0.000 0.784 135 P CB 0.897 32.243 31.700 -0.590 0.000 0.923 136 Q N 1.236 120.879 119.800 -0.263 0.000 2.170 136 Q HA -0.117 4.221 4.340 -0.003 0.000 0.203 136 Q C 1.803 177.715 176.000 -0.147 0.000 0.976 136 Q CA 1.581 57.276 55.803 -0.180 0.000 0.858 136 Q CB -0.228 28.454 28.738 -0.094 0.000 0.907 136 Q HN 0.723 nan 8.270 nan 0.000 0.433 137 W N -0.589 120.678 121.300 -0.056 0.000 2.721 137 W HA 0.206 4.864 4.660 -0.004 0.000 0.245 137 W C 0.925 177.464 176.519 0.032 0.000 1.276 137 W CA 0.657 57.962 57.345 -0.068 0.000 1.342 137 W CB -0.196 29.216 29.460 -0.081 0.000 1.135 137 W HN -0.038 nan 8.180 nan 0.000 0.654 138 A N 0.652 123.260 122.820 -0.354 0.000 2.500 138 A HA 0.446 4.764 4.320 -0.003 0.000 0.267 138 A C 1.262 178.814 177.584 -0.054 0.000 1.290 138 A CA 0.272 52.237 52.037 -0.120 0.000 0.928 138 A CB -0.049 18.743 19.000 -0.347 0.000 1.066 138 A HN 0.096 nan 8.150 nan 0.000 0.516 139 V N -1.315 118.532 119.914 -0.112 0.000 3.359 139 V HA 0.115 4.233 4.120 -0.003 0.000 0.204 139 V C 0.799 176.864 176.094 -0.049 0.000 1.410 139 V CA 0.836 63.043 62.300 -0.155 0.000 1.303 139 V CB 0.430 32.121 31.823 -0.219 0.000 1.198 139 V HN 0.392 nan 8.190 nan 0.000 0.531 140 V N -0.563 119.306 119.914 -0.075 0.000 3.093 140 V HA 1.030 5.148 4.120 -0.003 0.000 0.320 140 V C 0.144 176.256 176.094 0.030 0.000 1.093 140 V CA 0.034 62.285 62.300 -0.081 0.000 1.016 140 V CB 0.783 32.502 31.823 -0.174 0.000 1.096 140 V HN 1.450 nan 8.190 nan 0.000 0.452 141 G N 1.076 109.939 108.800 0.105 0.000 2.612 141 G HA2 -0.038 3.920 3.960 -0.003 0.000 0.686 141 G HA3 -0.038 3.920 3.960 -0.003 0.000 0.686 141 G C -1.047 174.089 174.900 0.393 0.000 1.274 141 G CA -0.283 44.932 45.100 0.191 0.000 0.849 141 G HN 1.137 nan 8.290 nan 0.000 0.595 142 D N 0.960 121.685 120.400 0.542 0.000 2.443 142 D HA 0.468 5.106 4.640 -0.003 0.000 0.239 142 D C 1.361 177.985 176.300 0.539 0.000 1.136 142 D CA 1.238 55.529 54.000 0.485 0.000 0.879 142 D CB 0.900 41.926 40.800 0.376 0.000 1.195 142 D HN 0.811 nan 8.370 nan 0.000 0.443 143 T N -1.266 113.558 114.554 0.450 0.000 2.937 143 T HA 0.807 5.155 4.350 -0.003 0.000 0.283 143 T C -0.221 174.747 174.700 0.447 0.000 1.012 143 T CA -0.917 61.386 62.100 0.337 0.000 0.997 143 T CB 0.969 69.845 68.868 0.014 0.000 1.136 143 T HN 0.400 nan 8.240 nan 0.000 0.551 144 F N -2.733 117.216 119.950 -0.003 0.000 2.703 144 F HA 0.701 5.226 4.527 -0.004 0.000 0.308 144 F C -3.501 172.150 175.800 -0.249 0.000 1.126 144 F CA -2.641 55.318 58.000 -0.070 0.000 0.959 144 F CB 0.291 39.416 39.000 0.208 0.000 1.297 144 F HN 0.380 nan 8.300 nan 0.000 0.441 145 P HA 0.279 nan 4.420 nan 0.000 0.271 145 P C -0.393 176.842 177.300 -0.109 0.000 1.216 145 P CA -0.373 62.520 63.100 -0.346 0.000 0.771 145 P CB 1.238 32.743 31.700 -0.325 0.000 0.864 146 V N 0.079 119.910 119.914 -0.139 0.000 2.997 146 V HA 0.774 4.892 4.120 -0.003 0.000 0.311 146 V C 1.197 177.314 176.094 0.038 0.000 1.066 146 V CA 0.170 62.463 62.300 -0.011 0.000 1.039 146 V CB 0.353 32.131 31.823 -0.075 0.000 1.081 146 V HN 0.871 nan 8.190 nan 0.000 0.467 147 G N 0.800 109.532 108.800 -0.112 0.000 2.157 147 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.248 147 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.248 147 G C 0.408 175.381 174.900 0.121 0.000 0.979 147 G CA 0.429 45.394 45.100 -0.225 0.000 0.650 147 G HN 2.419 nan 8.290 nan 0.000 0.529 148 C N -1.885 117.557 119.300 0.237 0.000 3.311 148 C HA 0.831 5.289 4.460 -0.003 0.000 0.325 148 C C 0.386 175.517 174.990 0.234 0.000 1.352 148 C CA -1.269 57.916 59.018 0.279 0.000 1.308 148 C CB 1.226 29.204 27.740 0.398 0.000 1.619 148 C HN 0.759 nan 8.230 nan 0.000 0.469 149 R N 2.030 122.627 120.500 0.162 0.000 2.538 149 R HA 0.337 4.675 4.340 -0.003 0.000 0.282 149 R C -1.996 174.322 176.300 0.030 0.000 1.009 149 R CA -0.338 55.790 56.100 0.046 0.000 1.063 149 R CB 0.557 30.865 30.300 0.012 0.000 0.945 149 R HN 0.673 nan 8.270 nan 0.000 0.414 150 P HA -0.024 nan 4.420 nan 0.000 0.268 150 P C -1.065 176.117 177.300 -0.196 0.000 1.204 150 P CA 0.267 63.211 63.100 -0.260 0.000 0.768 150 P CB 0.822 31.863 31.700 -1.099 0.000 0.842 151 Q N 1.165 120.896 119.800 -0.116 0.000 2.199 151 Q HA 0.450 4.788 4.340 -0.003 0.000 0.232 151 Q C 1.544 177.470 176.000 -0.125 0.000 0.969 151 Q CA -0.765 54.903 55.803 -0.225 0.000 0.925 151 Q CB 0.881 29.293 28.738 -0.542 0.000 1.198 151 Q HN 0.442 nan 8.270 nan 0.000 0.494 152 A N 0.676 123.430 122.820 -0.110 0.000 1.940 152 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 152 A C 1.954 179.530 177.584 -0.012 0.000 1.176 152 A CA 2.190 54.194 52.037 -0.054 0.000 0.631 152 A CB -0.686 18.285 19.000 -0.048 0.000 0.814 152 A HN 0.739 nan 8.150 nan 0.000 0.446 153 S N -0.857 114.849 115.700 0.010 0.000 2.603 153 S HA 0.169 4.637 4.470 -0.003 0.000 0.220 153 S C 0.420 175.106 174.600 0.143 0.000 0.967 153 S CA 0.164 58.417 58.200 0.089 0.000 0.920 153 S CB -0.662 62.593 63.200 0.092 0.000 0.773 153 S HN 0.134 nan 8.310 nan 0.000 0.529 154 V N 3.047 123.029 119.914 0.113 0.000 2.485 154 V HA 0.129 4.247 4.120 -0.003 0.000 0.287 154 V C 0.824 176.905 176.094 -0.022 0.000 1.022 154 V CA -0.374 61.987 62.300 0.103 0.000 1.067 154 V CB 0.645 32.488 31.823 0.034 0.000 0.967 154 V HN 0.421 nan 8.190 nan 0.000 0.479 155 V N 8.123 127.941 119.914 -0.160 0.000 2.694 155 V HA 0.054 4.172 4.120 -0.003 0.000 0.306 155 V C 0.616 176.504 176.094 -0.343 0.000 1.054 155 V CA 0.384 62.374 62.300 -0.517 0.000 1.161 155 V CB -0.687 30.530 31.823 -1.010 0.000 0.916 155 V HN 0.908 nan 8.190 nan 0.000 0.490 156 F N 3.139 123.067 119.950 -0.037 0.000 3.100 156 F HA -0.233 4.292 4.527 -0.003 0.000 0.283 156 F C 1.789 177.651 175.800 0.104 0.000 0.900 156 F CA 0.935 58.958 58.000 0.038 0.000 1.010 156 F CB -2.475 36.485 39.000 -0.066 0.000 1.029 156 F HN 0.626 nan 8.300 nan 0.000 0.637 157 C N 0.697 120.118 119.300 0.202 0.000 2.385 157 C HA -0.251 4.207 4.460 -0.003 0.000 0.275 157 C C 2.581 177.709 174.990 0.230 0.000 1.207 157 C CA 2.092 61.230 59.018 0.200 0.000 1.760 157 C CB -0.740 27.013 27.740 0.023 0.000 2.051 157 C HN 0.629 nan 8.230 nan 0.000 0.467 158 D N -0.196 120.309 120.400 0.175 0.000 2.347 158 D HA -0.006 4.632 4.640 -0.003 0.000 0.215 158 D C 1.968 178.373 176.300 0.175 0.000 0.976 158 D CA 1.005 55.093 54.000 0.145 0.000 0.884 158 D CB -0.072 40.795 40.800 0.112 0.000 0.915 158 D HN 0.557 nan 8.370 nan 0.000 0.526 159 S N -1.040 114.798 115.700 0.231 0.000 2.559 159 S HA 0.020 4.488 4.470 -0.003 0.000 0.226 159 S C 1.538 176.234 174.600 0.160 0.000 1.000 159 S CA 0.072 58.415 58.200 0.238 0.000 0.948 159 S CB 0.848 64.283 63.200 0.391 0.000 0.870 159 S HN 0.328 nan 8.310 nan 0.000 0.497 160 T N -2.523 112.102 114.554 0.117 0.000 3.080 160 T HA 0.366 4.714 4.350 -0.003 0.000 0.280 160 T C 0.569 175.157 174.700 -0.187 0.000 0.926 160 T CA -0.210 61.844 62.100 -0.077 0.000 0.883 160 T CB -0.483 68.285 68.868 -0.166 0.000 1.194 160 T HN 0.178 nan 8.240 nan 0.000 0.541 161 F N 1.938 121.880 119.950 -0.013 0.000 2.693 161 F HA 0.386 4.911 4.527 -0.004 0.000 0.303 161 F C 2.098 177.881 175.800 -0.029 0.000 1.097 161 F CA -0.455 57.522 58.000 -0.039 0.000 1.330 161 F CB 0.170 39.125 39.000 -0.076 0.000 1.067 161 F HN 0.067 nan 8.300 nan 0.000 0.565 162 Q N 0.181 120.039 119.800 0.097 0.000 2.152 162 Q HA -0.190 4.148 4.340 -0.003 0.000 0.206 162 Q C 0.870 176.887 176.000 0.028 0.000 0.985 162 Q CA 1.699 57.538 55.803 0.061 0.000 0.863 162 Q CB -0.129 28.631 28.738 0.037 0.000 0.904 162 Q HN 0.254 nan 8.270 nan 0.000 0.422 163 D N -0.389 119.997 120.400 -0.024 0.000 2.402 163 D HA 0.023 4.661 4.640 -0.003 0.000 0.216 163 D C -0.319 175.945 176.300 -0.060 0.000 1.128 163 D CA -0.014 53.954 54.000 -0.053 0.000 0.833 163 D CB -0.036 40.700 40.800 -0.107 0.000 0.971 163 D HN 0.119 nan 8.370 nan 0.000 0.503 164 N N 2.577 121.277 118.700 0.000 0.000 2.401 164 N HA 0.045 4.784 4.740 -0.003 0.000 0.255 164 N C -1.470 174.097 175.510 0.095 0.000 1.110 164 N CA -1.397 51.684 53.050 0.051 0.000 0.949 164 N CB 1.876 40.473 38.487 0.184 0.000 1.110 164 N HN -0.090 nan 8.380 nan 0.000 0.490 165 P HA -0.065 nan 4.420 nan 0.000 0.222 165 P C 0.340 177.727 177.300 0.145 0.000 1.147 165 P CA 0.831 63.990 63.100 0.098 0.000 0.790 165 P CB 0.559 32.314 31.700 0.092 0.000 0.780 166 D N -0.187 120.326 120.400 0.187 0.000 2.218 166 D HA -0.053 4.585 4.640 -0.003 0.000 0.204 166 D C 1.899 178.347 176.300 0.248 0.000 0.976 166 D CA 0.694 54.862 54.000 0.280 0.000 0.853 166 D CB -0.592 40.342 40.800 0.223 0.000 0.939 166 D HN 0.220 nan 8.370 nan 0.000 0.481 167 L N 0.332 121.663 121.223 0.180 0.000 2.552 167 L HA -0.046 4.292 4.340 -0.003 0.000 0.227 167 L C 1.845 178.770 176.870 0.092 0.000 1.146 167 L CA 0.552 55.469 54.840 0.130 0.000 0.858 167 L CB 0.091 42.219 42.059 0.114 0.000 0.969 167 L HN -0.049 nan 8.230 nan 0.000 0.451 168 Q N -1.194 118.660 119.800 0.090 0.000 2.352 168 Q HA 0.065 4.403 4.340 -0.003 0.000 0.212 168 Q C 0.183 176.207 176.000 0.041 0.000 0.888 168 Q CA 0.188 56.025 55.803 0.056 0.000 0.934 168 Q CB 0.420 29.187 28.738 0.049 0.000 1.093 168 Q HN 0.265 nan 8.270 nan 0.000 0.523 169 D N 2.483 122.919 120.400 0.060 0.000 2.339 169 D HA 0.041 4.679 4.640 -0.003 0.000 0.256 169 D C -1.568 174.686 176.300 -0.076 0.000 1.214 169 D CA -1.826 52.168 54.000 -0.010 0.000 0.877 169 D CB 1.579 42.395 40.800 0.026 0.000 1.111 169 D HN -0.053 nan 8.370 nan 0.000 0.478 170 P HA -0.114 nan 4.420 nan 0.000 0.225 170 P C 1.018 178.225 177.300 -0.155 0.000 1.148 170 P CA 0.683 63.728 63.100 -0.092 0.000 0.779 170 P CB 0.358 32.012 31.700 -0.077 0.000 0.780 171 R N -1.434 118.868 120.500 -0.330 0.000 2.189 171 R HA -0.083 4.255 4.340 -0.003 0.000 0.223 171 R C 1.084 177.168 176.300 -0.361 0.000 1.092 171 R CA 1.231 57.035 56.100 -0.494 0.000 0.989 171 R CB -0.321 29.422 30.300 -0.929 0.000 0.876 171 R HN 0.337 nan 8.270 nan 0.000 0.457 172 Y N -2.124 118.173 120.300 -0.005 0.000 2.610 172 Y HA 0.170 4.718 4.550 -0.003 0.000 0.254 172 Y C 1.675 177.594 175.900 0.032 0.000 1.110 172 Y CA -0.480 57.627 58.100 0.011 0.000 1.238 172 Y CB 0.175 38.653 38.460 0.029 0.000 1.322 172 Y HN -0.037 nan 8.280 nan 0.000 0.547 173 S N -0.850 114.924 115.700 0.123 0.000 2.501 173 S HA 0.024 4.492 4.470 -0.003 0.000 0.220 173 S C 1.052 175.686 174.600 0.057 0.000 0.997 173 S CA 0.389 58.639 58.200 0.083 0.000 0.919 173 S CB -0.828 62.400 63.200 0.046 0.000 0.778 173 S HN 0.318 nan 8.310 nan 0.000 0.523 174 T N -0.536 114.053 114.554 0.059 0.000 2.874 174 T HA 0.380 4.728 4.350 -0.003 0.000 0.281 174 T C 0.872 175.615 174.700 0.072 0.000 0.994 174 T CA -0.414 61.715 62.100 0.048 0.000 1.015 174 T CB 1.264 70.152 68.868 0.034 0.000 1.028 174 T HN 0.266 nan 8.240 nan 0.000 0.523 175 E N 0.141 120.373 120.200 0.054 0.000 2.068 175 E HA -0.214 4.134 4.350 -0.003 0.000 0.207 175 E C 1.666 178.341 176.600 0.126 0.000 1.032 175 E CA 1.714 58.153 56.400 0.065 0.000 0.839 175 E CB -0.222 29.500 29.700 0.036 0.000 0.758 175 E HN 0.720 nan 8.360 nan 0.000 0.457 176 L N -0.250 121.045 121.223 0.120 0.000 2.416 176 L HA 0.178 4.516 4.340 -0.003 0.000 0.216 176 L C 1.351 178.342 176.870 0.200 0.000 1.098 176 L CA 0.168 55.112 54.840 0.174 0.000 0.840 176 L CB -0.283 41.842 42.059 0.110 0.000 0.981 176 L HN 0.400 nan 8.230 nan 0.000 0.462 180 Q N 3.015 122.921 119.800 0.177 0.000 2.260 180 Q HA 0.471 4.809 4.340 -0.003 0.000 0.242 180 Q C -2.485 173.535 176.000 0.032 0.000 0.932 180 Q CA -2.064 53.785 55.803 0.076 0.000 0.891 180 Q CB 0.872 29.645 28.738 0.058 0.000 1.222 180 Q HN 0.216 nan 8.270 nan 0.000 0.453 181 P HA -0.044 nan 4.420 nan 0.000 0.264 181 P C -1.325 175.827 177.300 -0.247 0.000 1.193 181 P CA 0.510 63.414 63.100 -0.326 0.000 0.763 181 P CB 0.180 31.597 31.700 -0.471 0.000 0.810 182 H N -0.774 118.321 119.070 0.042 0.000 2.839 182 H HA -0.175 4.379 4.556 -0.003 0.000 0.298 182 H C 0.479 175.812 175.328 0.009 0.000 1.224 182 H CA -0.168 55.893 56.048 0.022 0.000 1.144 182 H CB -2.265 27.513 29.762 0.026 0.000 1.372 182 H HN 0.422 nan 8.280 nan 0.000 0.408 183 C N 0.734 120.078 119.300 0.075 0.000 2.500 183 C HA 0.312 4.770 4.460 -0.003 0.000 0.273 183 C C 1.742 176.741 174.990 0.015 0.000 1.428 183 C CA 1.039 60.086 59.018 0.050 0.000 1.766 183 C CB -1.073 26.700 27.740 0.055 0.000 1.817 183 C HN 1.100 nan 8.230 nan 0.000 0.543 184 G N -0.463 108.326 108.800 -0.018 0.000 2.784 184 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.686 184 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.686 184 G C 0.055 174.864 174.900 -0.152 0.000 1.156 184 G CA -0.632 44.428 45.100 -0.066 0.000 0.757 184 G HN 0.211 nan 8.290 nan 0.000 0.642 185 L N 0.781 121.835 121.223 -0.281 0.000 2.275 185 L HA -0.019 4.319 4.340 -0.003 0.000 0.215 185 L C 2.678 179.446 176.870 -0.172 0.000 1.119 185 L CA 1.706 56.287 54.840 -0.432 0.000 0.790 185 L CB -0.360 41.079 42.059 -1.033 0.000 0.919 185 L HN 0.842 nan 8.230 nan 0.000 0.443 186 D N 0.216 120.591 120.400 -0.041 0.000 2.348 186 D HA -0.194 4.444 4.640 -0.003 0.000 0.216 186 D C 1.747 178.071 176.300 0.040 0.000 0.970 186 D CA 0.829 54.881 54.000 0.087 0.000 0.889 186 D CB -0.104 40.752 40.800 0.093 0.000 0.912 186 D HN 0.285 nan 8.370 nan 0.000 0.524 187 R N -0.015 120.483 120.500 -0.003 0.000 2.393 187 R HA 0.263 4.601 4.340 -0.003 0.000 0.244 187 R C -0.230 176.074 176.300 0.006 0.000 0.920 187 R CA -0.203 55.910 56.100 0.023 0.000 1.076 187 R CB 1.152 31.474 30.300 0.036 0.000 1.119 187 R HN 0.028 nan 8.270 nan 0.000 0.524 188 V N 1.485 121.339 119.914 -0.100 0.000 2.617 188 V HA 0.196 4.314 4.120 -0.003 0.000 0.298 188 V C 0.063 176.136 176.094 -0.035 0.000 1.048 188 V CA -0.704 61.452 62.300 -0.240 0.000 0.964 188 V CB 1.691 33.238 31.823 -0.460 0.000 1.004 188 V HN 0.031 nan 8.190 nan 0.000 0.466 192 W N 3.123 124.471 121.300 0.080 0.000 2.316 192 W HA 0.601 5.260 4.660 -0.003 0.000 0.311 192 W C 0.164 176.727 176.519 0.074 0.000 1.217 192 W CA 0.868 58.271 57.345 0.096 0.000 1.199 192 W CB 1.054 30.602 29.460 0.146 0.000 1.202 192 W HN 1.394 nan 8.180 nan 0.000 0.528 193 G N 3.797 112.097 108.800 -0.834 0.000 2.393 193 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.264 193 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.264 193 G C 0.725 175.230 174.900 -0.659 0.000 1.221 193 G CA 0.075 44.761 45.100 -0.690 0.000 0.912 193 G HN 0.702 nan 8.290 nan 0.000 0.483 194 H N 0.591 119.430 119.070 -0.385 0.000 2.394 194 H HA -0.101 4.453 4.556 -0.004 0.000 0.297 194 H C 1.484 176.712 175.328 -0.167 0.000 1.113 194 H CA 2.313 58.234 56.048 -0.211 0.000 1.277 194 H CB -0.481 29.226 29.762 -0.092 0.000 1.370 194 H HN 0.359 nan 8.280 nan 0.000 0.506 195 D N 0.857 120.864 120.400 -0.654 0.000 2.075 195 D HA -0.133 4.505 4.640 -0.003 0.000 0.196 195 D C 2.355 178.423 176.300 -0.388 0.000 0.985 195 D CA 1.714 55.410 54.000 -0.507 0.000 0.834 195 D CB -0.424 40.020 40.800 -0.593 0.000 0.987 195 D HN 0.450 nan 8.370 nan 0.000 0.452 196 E N -0.567 119.357 120.200 -0.460 0.000 2.110 196 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 196 E C 0.609 177.043 176.600 -0.277 0.000 0.988 196 E CA 0.481 56.671 56.400 -0.350 0.000 0.804 196 E CB -0.328 29.203 29.700 -0.282 0.000 0.745 196 E HN 0.286 nan 8.360 nan 0.000 0.458 200 Q N 0.931 120.537 119.800 -0.322 0.000 2.084 200 Q HA -0.001 4.337 4.340 -0.003 0.000 0.202 200 Q C 0.805 176.433 176.000 -0.620 0.000 0.978 200 Q CA 1.573 57.200 55.803 -0.293 0.000 0.844 200 Q CB 0.034 28.906 28.738 0.223 0.000 0.898 200 Q HN 0.226 nan 8.270 nan 0.000 0.426 204 F N 3.923 123.562 119.950 -0.517 0.000 2.126 204 F HA -0.029 4.496 4.527 -0.003 0.000 0.299 204 F C 1.359 176.979 175.800 -0.301 0.000 1.096 204 F CA 1.708 59.416 58.000 -0.487 0.000 1.255 204 F CB 0.067 38.465 39.000 -1.003 0.000 0.997 204 F HN 0.074 nan 8.300 nan 0.000 0.479 205 N N 0.626 119.206 118.700 -0.200 0.000 2.398 205 N HA -0.026 4.712 4.740 -0.003 0.000 0.188 205 N C -0.189 175.326 175.510 0.008 0.000 1.122 205 N CA 0.385 53.381 53.050 -0.089 0.000 0.866 205 N CB 0.015 38.556 38.487 0.091 0.000 0.970 205 N HN 0.284 nan 8.380 nan 0.000 0.462 206 K N 0.679 121.079 120.400 -0.001 0.000 3.150 206 K HA -0.163 4.155 4.320 -0.003 0.000 0.267 206 K C -0.840 175.880 176.600 0.200 0.000 1.028 206 K CA 0.243 56.559 56.287 0.047 0.000 0.753 206 K CB -1.749 30.714 32.500 -0.062 0.000 1.288 206 K HN 0.054 nan 8.250 nan 0.000 0.473 207 F N 1.345 121.300 119.950 0.009 0.000 2.623 207 F HA -0.069 4.456 4.527 -0.004 0.000 0.383 207 F C 1.718 177.579 175.800 0.102 0.000 1.077 207 F CA 0.190 58.188 58.000 -0.003 0.000 1.268 207 F CB 0.449 39.339 39.000 -0.184 0.000 1.053 207 F HN 0.184 nan 8.300 nan 0.000 0.571 208 S N 4.360 120.188 115.700 0.213 0.000 3.513 208 S HA 0.522 4.990 4.470 -0.003 0.000 0.209 208 S C -0.330 174.395 174.600 0.208 0.000 1.446 208 S CA -0.642 57.684 58.200 0.209 0.000 1.150 208 S CB -0.849 62.443 63.200 0.155 0.000 1.266 208 S HN 0.458 nan 8.310 nan 0.000 0.502 209 L N 1.786 123.090 121.223 0.135 0.000 2.334 209 L HA 0.629 4.967 4.340 -0.003 0.000 0.270 209 L C -2.031 174.792 176.870 -0.077 0.000 1.018 209 L CA -2.758 52.008 54.840 -0.123 0.000 0.811 209 L CB 1.270 43.147 42.059 -0.305 0.000 1.271 209 L HN 0.192 nan 8.230 nan 0.000 0.443 210 P HA 0.164 nan 4.420 nan 0.000 0.272 210 P C -2.407 174.749 177.300 -0.241 0.000 1.230 210 P CA -1.421 61.400 63.100 -0.465 0.000 0.788 210 P CB 0.271 31.377 31.700 -0.989 0.000 0.949 211 P HA -0.197 nan 4.420 nan 0.000 0.216 211 P C 1.146 178.394 177.300 -0.086 0.000 1.150 211 P CA 1.657 64.707 63.100 -0.082 0.000 0.843 211 P CB -0.062 31.557 31.700 -0.135 0.000 0.787 212 E N 0.007 119.972 120.200 -0.392 0.000 2.110 212 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 212 E C 2.129 178.558 176.600 -0.286 0.000 0.988 212 E CA 1.482 57.562 56.400 -0.533 0.000 0.804 212 E CB -1.325 27.545 29.700 -1.383 0.000 0.745 212 E HN 0.198 nan 8.360 nan 0.000 0.458 213 A N 0.554 123.178 122.820 -0.327 0.000 1.877 213 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 213 A C 2.018 179.551 177.584 -0.085 0.000 1.186 213 A CA 1.327 53.271 52.037 -0.154 0.000 0.620 213 A CB -0.967 17.901 19.000 -0.220 0.000 0.822 213 A HN 0.236 nan 8.150 nan 0.000 0.443 214 F N -1.666 118.242 119.950 -0.071 0.000 2.120 214 F HA -0.097 4.427 4.527 -0.003 0.000 0.300 214 F C 1.527 177.382 175.800 0.091 0.000 1.095 214 F CA 1.500 59.523 58.000 0.039 0.000 1.249 214 F CB -0.619 38.440 39.000 0.098 0.000 0.995 214 F HN 0.342 nan 8.300 nan 0.000 0.480 218 R N 1.312 121.702 120.500 -0.182 0.000 2.120 218 R HA -0.040 4.298 4.340 -0.003 0.000 0.234 218 R C 1.061 176.887 176.300 -0.790 0.000 1.123 218 R CA 2.025 57.752 56.100 -0.622 0.000 0.975 218 R CB 0.128 29.751 30.300 -1.128 0.000 0.866 218 R HN 0.292 nan 8.270 nan 0.000 0.446 219 F N -0.734 119.140 119.950 -0.126 0.000 2.724 219 F HA 0.141 4.665 4.527 -0.003 0.000 0.310 219 F C 1.581 177.591 175.800 0.350 0.000 1.107 219 F CA -0.507 57.507 58.000 0.024 0.000 1.218 219 F CB 0.157 39.096 39.000 -0.101 0.000 1.042 219 F HN 0.110 nan 8.300 nan 0.000 0.540 220 H N -1.809 117.480 119.070 0.365 0.000 2.456 220 H HA -0.036 4.518 4.556 -0.003 0.000 0.296 220 H C 1.025 176.728 175.328 0.626 0.000 1.079 220 H CA 1.719 58.050 56.048 0.471 0.000 1.322 220 H CB -0.201 29.766 29.762 0.342 0.000 1.388 220 H HN 0.137 nan 8.280 nan 0.000 0.538 221 S N 0.516 116.234 115.700 0.029 0.000 2.575 221 S HA 0.029 4.497 4.470 -0.003 0.000 0.215 221 S C 0.386 175.273 174.600 0.478 0.000 0.966 221 S CA -0.577 57.789 58.200 0.275 0.000 0.911 221 S CB -0.311 62.931 63.200 0.070 0.000 0.780 221 S HN 0.272 nan 8.310 nan 0.000 0.514 222 F N 3.106 123.252 119.950 0.328 0.000 2.651 222 F HA 0.274 4.800 4.527 -0.003 0.000 0.369 222 F C 0.917 176.704 175.800 -0.022 0.000 1.187 222 F CA -2.180 55.981 58.000 0.267 0.000 1.335 222 F CB -1.353 37.870 39.000 0.372 0.000 1.707 222 F HN 0.249 nan 8.300 nan 0.000 0.637 223 Y N 3.499 123.759 120.300 -0.067 0.000 2.165 223 Y HA -0.135 4.413 4.550 -0.003 0.000 0.286 223 Y C -0.898 174.826 175.900 -0.293 0.000 1.155 223 Y CA 1.677 59.529 58.100 -0.413 0.000 1.164 223 Y CB -1.197 37.272 38.460 0.015 0.000 0.978 223 Y HN 0.206 nan 8.280 nan 0.000 0.513 224 P HA -0.220 nan 4.420 nan 0.000 0.216 224 P C 0.848 178.038 177.300 -0.184 0.000 1.150 224 P CA 2.252 65.403 63.100 0.086 0.000 0.843 224 P CB -0.327 31.688 31.700 0.525 0.000 0.787 225 W N 0.931 121.717 121.300 -0.856 0.000 2.539 225 W HA -0.132 4.527 4.660 -0.002 0.000 0.315 225 W C 2.487 178.738 176.519 -0.447 0.000 1.148 225 W CA 1.790 58.675 57.345 -0.767 0.000 1.403 225 W CB -1.355 27.291 29.460 -1.356 0.000 1.168 225 W HN 0.098 nan 8.180 nan 0.000 0.489 226 H N -1.455 117.205 119.070 -0.683 0.000 2.491 226 H HA 0.102 4.656 4.556 -0.003 0.000 0.290 226 H C 1.389 176.369 175.328 -0.580 0.000 1.050 226 H CA 2.170 57.682 56.048 -0.893 0.000 1.309 226 H CB -1.029 28.412 29.762 -0.536 0.000 1.392 226 H HN 0.086 nan 8.280 nan 0.000 0.554 227 T N -1.285 112.964 114.554 -0.508 0.000 3.098 227 T HA 0.188 4.536 4.350 -0.003 0.000 0.246 227 T C 2.240 176.625 174.700 -0.526 0.000 0.983 227 T CA 0.346 62.124 62.100 -0.537 0.000 1.094 227 T CB -0.399 67.946 68.868 -0.872 0.000 1.035 227 T HN 0.538 nan 8.240 nan 0.000 0.456 228 G N 1.633 110.090 108.800 -0.572 0.000 2.443 228 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.219 228 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.219 228 G C 0.648 175.426 174.900 -0.203 0.000 1.131 228 G CA 0.334 45.266 45.100 -0.280 0.000 0.775 228 G HN 0.346 nan 8.290 nan 0.000 0.547 229 R N -0.024 120.329 120.500 -0.246 0.000 3.776 229 R HA -0.105 4.233 4.340 -0.003 0.000 0.312 229 R C -0.614 175.635 176.300 -0.085 0.000 1.181 229 R CA 1.042 57.032 56.100 -0.183 0.000 0.836 229 R CB -2.599 27.605 30.300 -0.159 0.000 1.324 229 R HN 0.418 nan 8.270 nan 0.000 0.501 230 D N -0.419 119.940 120.400 -0.069 0.000 2.478 230 D HA 0.333 4.971 4.640 -0.003 0.000 0.269 230 D C 0.945 177.292 176.300 0.080 0.000 1.232 230 D CA -0.371 53.579 54.000 -0.084 0.000 1.059 230 D CB 0.094 40.766 40.800 -0.213 0.000 1.104 230 D HN 0.104 nan 8.370 nan 0.000 0.566 231 Y N -0.625 119.728 120.300 0.088 0.000 3.929 231 Y HA -0.211 4.337 4.550 -0.004 0.000 0.225 231 Y C 1.593 177.566 175.900 0.122 0.000 1.200 231 Y CA 0.108 58.282 58.100 0.123 0.000 1.791 231 Y CB -1.808 36.769 38.460 0.195 0.000 1.561 231 Y HN 0.281 nan 8.280 nan 0.000 0.657 232 Q N -0.083 119.824 119.800 0.178 0.000 2.291 232 Q HA -0.169 4.169 4.340 -0.003 0.000 0.205 232 Q C 1.610 177.748 176.000 0.230 0.000 0.970 232 Q CA 1.645 57.553 55.803 0.175 0.000 0.876 232 Q CB -0.011 28.790 28.738 0.105 0.000 0.935 232 Q HN 0.733 nan 8.270 nan 0.000 0.455 233 Q N -0.355 119.563 119.800 0.197 0.000 2.369 233 Q HA 0.025 4.363 4.340 -0.003 0.000 0.206 233 Q C 1.637 177.723 176.000 0.144 0.000 0.963 233 Q CA 0.719 56.621 55.803 0.164 0.000 0.894 233 Q CB 0.144 28.932 28.738 0.083 0.000 0.965 233 Q HN 0.314 nan 8.270 nan 0.000 0.475 234 L N -0.909 120.414 121.223 0.166 0.000 2.609 234 L HA 0.223 4.561 4.340 -0.003 0.000 0.230 234 L C 0.722 177.609 176.870 0.028 0.000 1.064 234 L CA -0.358 54.510 54.840 0.047 0.000 0.873 234 L CB 0.083 42.115 42.059 -0.045 0.000 1.139 234 L HN 0.234 nan 8.230 nan 0.000 0.490 235 C N -0.107 119.235 119.300 0.071 0.000 2.500 235 C HA 0.676 5.134 4.460 -0.003 0.000 0.367 235 C C 1.049 176.071 174.990 0.054 0.000 1.283 235 C CA -0.913 58.103 59.018 -0.003 0.000 2.456 235 C CB 0.774 28.527 27.740 0.022 0.000 2.457 235 C HN 0.425 nan 8.230 nan 0.000 0.632 236 S N 0.091 115.799 115.700 0.014 0.000 2.811 236 S HA 0.412 4.880 4.470 -0.003 0.000 0.311 236 S C 0.466 175.073 174.600 0.012 0.000 1.152 236 S CA -0.080 58.130 58.200 0.017 0.000 0.864 236 S CB 1.279 64.491 63.200 0.019 0.000 1.226 236 S HN 0.916 nan 8.310 nan 0.000 0.541 237 Q N 0.374 120.176 119.800 0.002 0.000 2.226 237 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 237 Q C 1.945 177.950 176.000 0.008 0.000 0.975 237 Q CA 1.987 57.792 55.803 0.004 0.000 0.866 237 Q CB -0.470 28.266 28.738 -0.002 0.000 0.915 237 Q HN 0.753 nan 8.270 nan 0.000 0.440 238 Q N -0.149 119.650 119.800 -0.001 0.000 2.119 238 Q HA -0.149 4.189 4.340 -0.003 0.000 0.201 238 Q C 1.457 177.425 176.000 -0.054 0.000 0.972 238 Q CA 1.373 57.163 55.803 -0.023 0.000 0.847 238 Q CB 0.011 28.741 28.738 -0.012 0.000 0.903 238 Q HN 0.570 nan 8.270 nan 0.000 0.433 239 D N 0.947 121.339 120.400 -0.015 0.000 2.144 239 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 239 D C 2.004 178.424 176.300 0.200 0.000 0.978 239 D CA 0.592 54.622 54.000 0.050 0.000 0.833 239 D CB -0.112 40.678 40.800 -0.017 0.000 0.961 239 D HN 0.108 nan 8.370 nan 0.000 0.470 240 L N 1.233 122.539 121.223 0.138 0.000 2.043 240 L HA -0.067 4.271 4.340 -0.003 0.000 0.212 240 L C 1.153 178.073 176.870 0.084 0.000 1.075 240 L CA 1.145 56.057 54.840 0.121 0.000 0.752 240 L CB -0.731 41.365 42.059 0.060 0.000 0.891 240 L HN -0.099 nan 8.230 nan 0.000 0.432 244 P HA -0.113 nan 4.420 nan 0.000 0.218 244 P C 1.262 178.555 177.300 -0.013 0.000 1.149 244 P CA 1.591 64.653 63.100 -0.064 0.000 0.817 244 P CB -0.167 31.428 31.700 -0.175 0.000 0.785 245 W N -0.044 121.322 121.300 0.109 0.000 2.355 245 W HA -0.140 4.519 4.660 -0.001 0.000 0.309 245 W C 2.389 179.061 176.519 0.255 0.000 1.206 245 W CA 0.525 57.967 57.345 0.161 0.000 1.284 245 W CB -1.168 28.364 29.460 0.120 0.000 1.145 245 W HN -0.273 nan 8.180 nan 0.000 0.502 246 V N 0.464 120.680 119.914 0.503 0.000 2.358 246 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 246 V C 2.168 178.406 176.094 0.241 0.000 1.047 246 V CA 1.775 64.339 62.300 0.439 0.000 1.035 246 V CB -0.799 31.323 31.823 0.497 0.000 0.658 246 V HN 0.161 nan 8.190 nan 0.000 0.452 247 R N -0.045 120.520 120.500 0.108 0.000 2.081 247 R HA -0.202 4.136 4.340 -0.003 0.000 0.235 247 R C 2.375 178.717 176.300 0.070 0.000 1.131 247 R CA 1.694 57.795 56.100 0.002 0.000 0.960 247 R CB -0.275 29.990 30.300 -0.058 0.000 0.856 247 R HN 0.535 nan 8.270 nan 0.000 0.436 248 E N 0.613 120.923 120.200 0.184 0.000 2.051 248 E HA -0.210 4.138 4.350 -0.003 0.000 0.192 248 E C 1.572 178.419 176.600 0.411 0.000 0.991 248 E CA 1.291 57.860 56.400 0.282 0.000 0.799 248 E CB -0.310 29.627 29.700 0.394 0.000 0.748 248 E HN 0.250 nan 8.360 nan 0.000 0.449 249 F N 1.522 121.735 119.950 0.437 0.000 2.095 249 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 249 F C 1.820 177.757 175.800 0.228 0.000 1.104 249 F CA 2.140 60.403 58.000 0.439 0.000 1.232 249 F CB -0.602 38.636 39.000 0.397 0.000 0.987 249 F HN 0.085 nan 8.300 nan 0.000 0.475 250 N N 0.470 119.191 118.700 0.035 0.000 2.192 250 N HA -0.242 4.496 4.740 -0.003 0.000 0.188 250 N C 1.713 177.083 175.510 -0.233 0.000 1.013 250 N CA 1.496 54.473 53.050 -0.123 0.000 0.863 250 N CB -0.264 38.166 38.487 -0.096 0.000 0.990 250 N HN 0.417 nan 8.380 nan 0.000 0.430 251 K N 0.126 120.344 120.400 -0.303 0.000 2.160 251 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 251 K C 1.212 177.439 176.600 -0.622 0.000 1.047 251 K CA 1.295 57.277 56.287 -0.508 0.000 0.930 251 K CB -0.123 31.922 32.500 -0.758 0.000 0.720 251 K HN 0.206 nan 8.250 nan 0.000 0.450 252 F N 0.292 120.068 119.950 -0.290 0.000 2.746 252 F HA 0.062 4.586 4.527 -0.004 0.000 0.297 252 F C 0.680 176.273 175.800 -0.344 0.000 1.113 252 F CA -0.318 57.495 58.000 -0.313 0.000 1.367 252 F CB 0.094 38.866 39.000 -0.381 0.000 1.111 252 F HN -0.146 nan 8.300 nan 0.000 0.590 253 D N 1.708 121.923 120.400 -0.309 0.000 2.435 253 D HA 0.291 4.929 4.640 -0.003 0.000 0.230 253 D C -0.550 175.842 176.300 0.154 0.000 1.215 253 D CA 0.459 54.355 54.000 -0.174 0.000 0.947 253 D CB 0.026 40.659 40.800 -0.279 0.000 1.048 253 D HN -0.115 nan 8.370 nan 0.000 0.512 265 D N 1.195 121.500 120.400 -0.158 0.000 2.218 265 D HA -0.113 4.525 4.640 -0.003 0.000 0.204 265 D C 1.634 177.906 176.300 -0.046 0.000 0.976 265 D CA 1.946 55.888 54.000 -0.096 0.000 0.853 265 D CB 0.242 41.017 40.800 -0.042 0.000 0.939 265 D HN 0.723 nan 8.370 nan 0.000 0.481 266 K N 0.169 120.547 120.400 -0.037 0.000 2.211 266 K HA -0.006 4.312 4.320 -0.003 0.000 0.203 266 K C 2.141 178.765 176.600 0.040 0.000 1.050 266 K CA 0.414 56.701 56.287 0.001 0.000 0.945 266 K CB 0.092 32.590 32.500 -0.003 0.000 0.732 266 K HN 0.155 nan 8.250 nan 0.000 0.451 267 L N -0.014 121.235 121.223 0.043 0.000 2.341 267 L HA -0.033 4.305 4.340 -0.003 0.000 0.214 267 L C 2.148 179.231 176.870 0.355 0.000 1.115 267 L CA 0.588 55.556 54.840 0.214 0.000 0.820 267 L CB -0.220 42.002 42.059 0.271 0.000 0.944 267 L HN 0.090 nan 8.230 nan 0.000 0.452 268 R N 0.333 120.957 120.500 0.207 0.000 2.091 268 R HA -0.152 4.186 4.340 -0.003 0.000 0.238 268 R C -0.323 176.114 176.300 0.229 0.000 1.136 268 R CA 1.466 57.735 56.100 0.282 0.000 0.959 268 R CB -1.575 28.814 30.300 0.149 0.000 0.856 268 R HN 0.317 nan 8.270 nan 0.000 0.437 269 P HA -0.217 nan 4.420 nan 0.000 0.215 269 P C 0.951 178.313 177.300 0.103 0.000 1.157 269 P CA 1.222 64.387 63.100 0.108 0.000 0.874 269 P CB -0.143 31.607 31.700 0.085 0.000 0.790 270 Y N -0.771 119.521 120.300 -0.014 0.000 2.145 270 Y HA -0.260 4.288 4.550 -0.003 0.000 0.286 270 Y C 2.211 178.001 175.900 -0.182 0.000 1.145 270 Y CA 1.613 59.626 58.100 -0.146 0.000 1.148 270 Y CB -1.189 37.100 38.460 -0.286 0.000 0.981 270 Y HN -0.100 nan 8.280 nan 0.000 0.507 271 Y N 0.464 120.774 120.300 0.017 0.000 2.242 271 Y HA -0.225 4.323 4.550 -0.004 0.000 0.291 271 Y C 2.564 178.428 175.900 -0.060 0.000 1.137 271 Y CA 1.515 59.580 58.100 -0.059 0.000 1.181 271 Y CB -0.664 37.866 38.460 0.118 0.000 0.989 271 Y HN 0.180 nan 8.280 nan 0.000 0.527 272 Q N -0.367 119.502 119.800 0.116 0.000 2.112 272 Q HA -0.160 4.178 4.340 -0.003 0.000 0.206 272 Q C 2.601 178.587 176.000 -0.024 0.000 0.987 272 Q CA 1.553 57.388 55.803 0.053 0.000 0.858 272 Q CB -0.995 27.782 28.738 0.065 0.000 0.905 272 Q HN 0.610 nan 8.270 nan 0.000 0.420 273 G N 0.755 109.502 108.800 -0.088 0.000 2.408 273 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 273 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 273 G C 1.577 176.384 174.900 -0.154 0.000 1.150 273 G CA 0.350 45.377 45.100 -0.122 0.000 0.776 273 G HN 0.223 nan 8.290 nan 0.000 0.542 274 L N -0.070 121.033 121.223 -0.202 0.000 2.056 274 L HA 0.029 4.367 4.340 -0.003 0.000 0.207 274 L C 2.841 179.736 176.870 0.041 0.000 1.078 274 L CA 0.632 55.432 54.840 -0.067 0.000 0.749 274 L CB -0.420 41.608 42.059 -0.050 0.000 0.901 274 L HN 0.184 nan 8.230 nan 0.000 0.433 275 I N 0.365 120.946 120.570 0.018 0.000 2.208 275 I HA -0.339 3.829 4.170 -0.003 0.000 0.245 275 I C 2.265 178.345 176.117 -0.062 0.000 1.097 275 I CA 1.642 62.939 61.300 -0.005 0.000 1.363 275 I CB -0.315 37.692 38.000 0.011 0.000 1.051 275 I HN 0.301 nan 8.210 nan 0.000 0.413 276 D N 0.877 121.236 120.400 -0.069 0.000 2.144 276 D HA -0.241 4.397 4.640 -0.003 0.000 0.199 276 D C 2.151 178.368 176.300 -0.138 0.000 0.984 276 D CA 1.433 55.380 54.000 -0.089 0.000 0.834 276 D CB 0.009 40.764 40.800 -0.074 0.000 0.955 276 D HN 0.157 nan 8.370 nan 0.000 0.465 277 K N -1.625 118.657 120.400 -0.195 0.000 2.031 277 K HA -0.129 4.189 4.320 -0.003 0.000 0.205 277 K C 1.282 177.639 176.600 -0.406 0.000 1.049 277 K CA 1.051 57.118 56.287 -0.366 0.000 0.939 277 K CB -0.046 32.113 32.500 -0.568 0.000 0.717 277 K HN 0.209 nan 8.250 nan 0.000 0.438 278 Y N -1.244 118.991 120.300 -0.108 0.000 2.498 278 Y HA 0.150 4.698 4.550 -0.003 0.000 0.259 278 Y C 0.463 176.197 175.900 -0.277 0.000 1.086 278 Y CA -0.527 57.495 58.100 -0.129 0.000 1.287 278 Y CB 0.924 39.341 38.460 -0.072 0.000 1.146 278 Y HN 0.251 nan 8.280 nan 0.000 0.523 279 C N -1.335 117.829 119.300 -0.227 0.000 2.996 279 C HA 0.416 4.874 4.460 -0.003 0.000 0.221 279 C C -2.897 171.895 174.990 -0.330 0.000 1.122 279 C CA -1.813 56.874 59.018 -0.553 0.000 1.040 279 C CB -0.727 26.208 27.740 -1.341 0.000 1.804 279 C HN -0.024 nan 8.230 nan 0.000 0.659 280 P HA 0.560 nan 4.420 nan 0.000 0.276 280 P C 0.771 178.027 177.300 -0.074 0.000 1.244 280 P CA 1.609 64.641 63.100 -0.113 0.000 0.801 280 P CB 1.194 32.840 31.700 -0.091 0.000 1.006 281 G N 1.151 109.936 108.800 -0.026 0.000 2.681 281 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.220 281 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.220 281 G C -0.496 174.435 174.900 0.052 0.000 1.353 281 G CA -0.509 44.596 45.100 0.009 0.000 0.872 281 G HN 0.566 nan 8.290 nan 0.000 0.557 282 I N 0.855 121.469 120.570 0.073 0.000 2.556 282 I HA 0.385 4.553 4.170 -0.003 0.000 0.284 282 I C 0.850 177.055 176.117 0.147 0.000 1.114 282 I CA -0.019 61.360 61.300 0.131 0.000 1.418 282 I CB 0.398 38.469 38.000 0.118 0.000 1.394 282 I HN 0.395 nan 8.210 nan 0.000 0.552 283 L N 4.813 126.184 121.223 0.246 0.000 2.303 283 L HA 0.496 4.834 4.340 -0.003 0.000 0.266 283 L C -0.120 176.925 176.870 0.292 0.000 1.011 283 L CA -0.712 54.240 54.840 0.187 0.000 0.818 283 L CB 1.848 43.955 42.059 0.080 0.000 1.326 283 L HN 0.445 nan 8.230 nan 0.000 0.435 284 S N -0.098 115.713 115.700 0.186 0.000 2.457 284 S HA 0.508 4.976 4.470 -0.003 0.000 0.289 284 S C -1.221 173.487 174.600 0.180 0.000 1.163 284 S CA -0.570 57.812 58.200 0.303 0.000 1.078 284 S CB 0.545 63.995 63.200 0.416 0.000 0.987 284 S HN 0.311 nan 8.310 nan 0.000 0.482 285 W N 0.000 121.497 121.300 0.329 0.000 2.388 285 W HA 0.000 4.658 4.660 -0.004 0.000 0.303 285 W CA 0.000 57.629 57.345 0.473 0.000 1.226 285 W CB 0.000 29.781 29.460 0.535 0.000 1.126 285 W HN 0.000 nan 8.180 nan 0.000 0.535