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 1zru_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIKNFXXXXX XXXXXXXGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.753 174.700 0.088 0.000 1.109 2 T CA 0.000 62.145 62.100 0.075 0.000 1.349 2 T CB 0.000 68.909 68.868 0.068 0.000 0.612 3 I N 2.776 123.395 120.570 0.081 0.000 2.478 3 I HA 0.472 4.643 4.170 0.001 0.000 0.287 3 I C -0.208 175.979 176.117 0.115 0.000 1.042 3 I CA -0.842 60.516 61.300 0.097 0.000 1.067 3 I CB 2.145 40.178 38.000 0.055 0.000 1.233 3 I HN 0.374 nan 8.210 nan 0.000 0.431 4 K N 4.329 124.828 120.400 0.165 0.000 2.130 4 K HA 0.434 4.754 4.320 0.001 0.000 0.268 4 K C -0.547 176.228 176.600 0.291 0.000 0.983 4 K CA -0.619 55.811 56.287 0.239 0.000 0.893 4 K CB 1.183 33.854 32.500 0.284 0.000 1.066 4 K HN 0.406 nan 8.250 nan 0.000 0.450 5 N N 2.089 120.963 118.700 0.290 0.000 2.696 5 N HA 0.214 4.955 4.740 0.001 0.000 0.308 5 N C -1.308 174.347 175.510 0.241 0.000 1.915 5 N CA -0.212 52.987 53.050 0.248 0.000 0.906 5 N CB 0.206 38.752 38.487 0.099 0.000 1.284 5 N HN 0.306 nan 8.380 nan 0.000 0.488 20 S N -0.467 115.239 115.700 0.011 0.000 2.654 20 S HA 0.389 4.859 4.470 0.001 0.000 0.283 20 S C 0.898 175.493 174.600 -0.008 0.000 1.180 20 S CA -0.480 57.717 58.200 -0.006 0.000 1.021 20 S CB 1.727 64.912 63.200 -0.024 0.000 1.018 20 S HN 0.496 nan 8.310 nan 0.000 0.532 21 N N 2.581 121.281 118.700 -0.001 0.000 2.166 21 N HA -0.160 4.580 4.740 0.001 0.000 0.186 21 N C 1.653 177.153 175.510 -0.015 0.000 1.019 21 N CA 1.630 54.686 53.050 0.010 0.000 0.856 21 N CB -0.743 37.753 38.487 0.015 0.000 0.993 21 N HN 0.859 nan 8.380 nan 0.000 0.426 22 N N 0.957 119.633 118.700 -0.040 0.000 2.188 22 N HA -0.141 4.600 4.740 0.001 0.000 0.184 22 N C 0.689 176.111 175.510 -0.147 0.000 1.018 22 N CA 1.056 54.066 53.050 -0.067 0.000 0.858 22 N CB -0.456 37.997 38.487 -0.057 0.000 0.989 22 N HN 0.067 nan 8.380 nan 0.000 0.426 23 D N 1.013 121.292 120.400 -0.201 0.000 2.144 23 D HA -0.032 4.608 4.640 0.001 0.000 0.200 23 D C 2.109 178.097 176.300 -0.521 0.000 0.978 23 D CA 1.307 55.027 54.000 -0.467 0.000 0.833 23 D CB -0.727 39.832 40.800 -0.401 0.000 0.961 23 D HN 0.474 nan 8.370 nan 0.000 0.470 24 G N 1.074 109.773 108.800 -0.167 0.000 2.459 24 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 24 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 24 G C 1.618 176.505 174.900 -0.022 0.000 1.183 24 G CA 0.884 45.983 45.100 -0.002 0.000 0.776 24 G HN 0.270 nan 8.290 nan 0.000 0.552 25 K N -0.267 120.111 120.400 -0.037 0.000 2.057 25 K HA -0.016 4.305 4.320 0.001 0.000 0.207 25 K C 2.423 178.991 176.600 -0.053 0.000 1.049 25 K CA 1.116 57.388 56.287 -0.026 0.000 0.931 25 K CB -0.369 32.130 32.500 -0.002 0.000 0.714 25 K HN 0.290 nan 8.250 nan 0.000 0.440 26 L N 0.523 121.671 121.223 -0.125 0.000 1.990 26 L HA -0.242 4.099 4.340 0.001 0.000 0.213 26 L C 2.090 178.963 176.870 0.006 0.000 1.072 26 L CA 1.847 56.617 54.840 -0.116 0.000 0.755 26 L CB -0.640 41.275 42.059 -0.240 0.000 0.889 26 L HN 0.119 nan 8.230 nan 0.000 0.432 27 Y N -0.506 119.798 120.300 0.006 0.000 2.242 27 Y HA -0.151 4.399 4.550 0.001 0.000 0.291 27 Y C 2.578 178.468 175.900 -0.016 0.000 1.137 27 Y CA 1.362 59.464 58.100 0.003 0.000 1.181 27 Y CB -0.980 37.493 38.460 0.022 0.000 0.989 27 Y HN 0.231 nan 8.280 nan 0.000 0.527 28 M N -1.096 118.571 119.600 0.111 0.000 2.108 28 M HA -0.281 4.200 4.480 0.001 0.000 0.261 28 M C 2.125 178.424 176.300 -0.002 0.000 1.066 28 M CA 1.846 57.147 55.300 0.002 0.000 1.107 28 M CB -0.462 32.073 32.600 -0.108 0.000 1.356 28 M HN 0.254 nan 8.290 nan 0.000 0.406 29 M N -0.307 119.299 119.600 0.010 0.000 2.200 29 M HA -0.136 4.345 4.480 0.001 0.000 0.265 29 M C 2.041 178.355 176.300 0.024 0.000 1.066 29 M CA 1.308 56.613 55.300 0.007 0.000 1.127 29 M CB -0.316 32.286 32.600 0.004 0.000 1.379 29 M HN 0.260 nan 8.290 nan 0.000 0.420 30 L N -1.053 120.203 121.223 0.055 0.000 2.046 30 L HA -0.187 4.153 4.340 0.001 0.000 0.208 30 L C 2.496 179.386 176.870 0.033 0.000 1.077 30 L CA 1.340 56.213 54.840 0.056 0.000 0.747 30 L CB -0.750 41.367 42.059 0.097 0.000 0.896 30 L HN 0.297 nan 8.230 nan 0.000 0.432 31 T N -1.189 113.383 114.554 0.031 0.000 3.065 31 T HA 0.165 4.516 4.350 0.001 0.000 0.252 31 T C 1.014 175.713 174.700 -0.002 0.000 1.099 31 T CA 0.649 62.754 62.100 0.010 0.000 1.063 31 T CB -0.083 68.788 68.868 0.005 0.000 0.948 31 T HN 0.581 nan 8.240 nan 0.000 0.506 32 G N 2.930 111.728 108.800 -0.004 0.000 2.326 32 G HA2 -0.210 3.750 3.960 0.001 0.000 0.286 32 G HA3 -0.210 3.750 3.960 0.001 0.000 0.286 32 G C -0.121 174.765 174.900 -0.024 0.000 1.096 32 G CA 0.529 45.620 45.100 -0.013 0.000 1.003 32 G HN 0.766 nan 8.290 nan 0.000 0.503 33 M N -0.855 118.720 119.600 -0.041 0.000 2.535 33 M HA 0.816 5.297 4.480 0.001 0.000 0.314 33 M C -0.186 176.044 176.300 -0.115 0.000 1.153 33 M CA -0.914 54.350 55.300 -0.060 0.000 0.924 33 M CB 1.953 34.520 32.600 -0.055 0.000 1.710 33 M HN 0.136 nan 8.290 nan 0.000 0.451 34 D N 1.068 121.404 120.400 -0.106 0.000 2.567 34 D HA 0.225 4.865 4.640 0.001 0.000 0.275 34 D C -0.058 176.118 176.300 -0.206 0.000 1.195 34 D CA -0.264 53.639 54.000 -0.162 0.000 1.087 34 D CB 0.101 40.883 40.800 -0.030 0.000 1.165 34 D HN 0.683 nan 8.370 nan 0.000 0.609 35 Y N -1.158 119.167 120.300 0.042 0.000 2.502 35 Y HA 0.226 4.777 4.550 0.001 0.000 0.295 35 Y C 1.348 177.279 175.900 0.053 0.000 1.193 35 Y CA 0.147 58.277 58.100 0.050 0.000 1.295 35 Y CB 0.070 38.557 38.460 0.045 0.000 1.059 35 Y HN 0.062 nan 8.280 nan 0.000 0.514 36 R N -1.148 119.437 120.500 0.142 0.000 2.546 36 R HA 0.210 4.550 4.340 0.001 0.000 0.320 36 R C 0.372 176.718 176.300 0.077 0.000 1.021 36 R CA 0.153 56.319 56.100 0.111 0.000 1.088 36 R CB 0.748 31.102 30.300 0.089 0.000 1.278 36 R HN 0.032 nan 8.270 nan 0.000 0.557 37 T N 0.092 114.684 114.554 0.064 0.000 2.696 37 T HA 0.596 4.946 4.350 0.001 0.000 0.291 37 T C -1.568 173.158 174.700 0.043 0.000 1.095 37 T CA -0.662 61.466 62.100 0.046 0.000 1.026 37 T CB 1.415 70.296 68.868 0.021 0.000 1.390 37 T HN 0.098 nan 8.240 nan 0.000 0.513 38 I N -0.580 120.002 120.570 0.021 0.000 3.191 38 I HA 0.729 4.900 4.170 0.001 0.000 0.313 38 I C -1.320 174.769 176.117 -0.047 0.000 1.193 38 I CA -1.243 60.049 61.300 -0.014 0.000 0.968 38 I CB 1.906 39.891 38.000 -0.026 0.000 1.262 38 I HN 0.556 nan 8.210 nan 0.000 0.456 39 R N 2.703 123.151 120.500 -0.088 0.000 2.532 39 R HA 0.661 5.001 4.340 0.001 0.000 0.295 39 R C -0.556 175.633 176.300 -0.185 0.000 0.968 39 R CA -0.716 55.321 56.100 -0.105 0.000 0.916 39 R CB 1.895 32.148 30.300 -0.078 0.000 1.124 39 R HN 0.726 nan 8.270 nan 0.000 0.463 40 R N 1.982 122.369 120.500 -0.187 0.000 2.566 40 R HA 0.333 4.673 4.340 0.001 0.000 0.271 40 R C -1.643 174.489 176.300 -0.280 0.000 1.071 40 R CA -0.682 55.263 56.100 -0.259 0.000 0.915 40 R CB 1.831 32.007 30.300 -0.207 0.000 1.228 40 R HN 0.504 nan 8.270 nan 0.000 0.449 41 K N 2.376 122.540 120.400 -0.393 0.000 2.615 41 K HA 0.308 4.629 4.320 0.001 0.000 0.249 41 K C -1.719 174.489 176.600 -0.654 0.000 0.977 41 K CA -0.476 55.443 56.287 -0.614 0.000 0.833 41 K CB 1.292 33.182 32.500 -1.017 0.000 1.208 41 K HN 0.411 nan 8.250 nan 0.000 0.443 42 D N 4.528 124.674 120.400 -0.422 0.000 2.393 42 D HA 0.107 4.747 4.640 0.001 0.000 0.232 42 D C 0.305 176.447 176.300 -0.264 0.000 1.192 42 D CA -0.090 53.772 54.000 -0.229 0.000 0.882 42 D CB 0.230 40.993 40.800 -0.061 0.000 1.038 42 D HN 0.587 nan 8.370 nan 0.000 0.499 43 W N 1.846 123.154 121.300 0.014 0.000 2.436 43 W HA -0.106 4.555 4.660 0.001 0.000 0.284 43 W C 1.133 177.660 176.519 0.013 0.000 1.225 43 W CA 0.131 57.482 57.345 0.009 0.000 1.271 43 W CB 0.023 29.486 29.460 0.006 0.000 1.114 43 W HN 0.216 nan 8.180 nan 0.000 0.559 44 S N -1.271 114.553 115.700 0.207 0.000 2.634 44 S HA 0.535 5.005 4.470 0.001 0.000 0.296 44 S C -0.416 174.229 174.600 0.075 0.000 1.104 44 S CA -1.043 57.229 58.200 0.120 0.000 0.920 44 S CB 1.760 65.027 63.200 0.112 0.000 1.111 44 S HN -0.094 nan 8.310 nan 0.000 0.493 45 S N 1.878 117.605 115.700 0.044 0.000 2.549 45 S HA 0.396 4.867 4.470 0.001 0.000 0.283 45 S C -2.436 172.167 174.600 0.005 0.000 1.320 45 S CA -0.969 57.242 58.200 0.018 0.000 1.058 45 S CB -0.410 62.792 63.200 0.003 0.000 0.882 45 S HN 0.537 nan 8.310 nan 0.000 0.498 46 P HA 0.221 nan 4.420 nan 0.000 0.269 46 P C -1.095 176.132 177.300 -0.121 0.000 1.215 46 P CA -0.046 62.974 63.100 -0.133 0.000 0.780 46 P CB 0.343 31.858 31.700 -0.309 0.000 0.898 47 L N 2.758 123.901 121.223 -0.134 0.000 2.356 47 L HA 0.408 4.748 4.340 0.001 0.000 0.277 47 L C 0.006 176.814 176.870 -0.103 0.000 0.996 47 L CA -0.788 53.999 54.840 -0.088 0.000 0.822 47 L CB 1.561 43.591 42.059 -0.048 0.000 1.256 47 L HN 0.257 nan 8.230 nan 0.000 0.413 48 N N 1.612 120.262 118.700 -0.083 0.000 2.455 48 N HA 0.440 5.180 4.740 0.001 0.000 0.280 48 N C -0.759 174.722 175.510 -0.047 0.000 1.055 48 N CA -0.282 52.724 53.050 -0.074 0.000 0.961 48 N CB 1.946 40.393 38.487 -0.067 0.000 1.121 48 N HN 0.477 nan 8.380 nan 0.000 0.476 49 T N 0.910 115.440 114.554 -0.040 0.000 2.949 49 T HA 0.614 4.964 4.350 0.001 0.000 0.300 49 T C 0.480 175.168 174.700 -0.020 0.000 0.988 49 T CA -0.121 61.964 62.100 -0.025 0.000 0.993 49 T CB 1.607 70.464 68.868 -0.018 0.000 0.984 49 T HN 0.719 nan 8.240 nan 0.000 0.442 50 A N 3.230 126.039 122.820 -0.017 0.000 5.481 50 A HA -0.201 4.120 4.320 0.001 0.000 0.318 50 A C 0.462 178.036 177.584 -0.016 0.000 1.837 50 A CA 0.909 52.938 52.037 -0.014 0.000 0.717 50 A CB -1.491 17.504 19.000 -0.008 0.000 1.349 50 A HN 0.815 nan 8.150 nan 0.000 0.388 51 L N 1.712 122.929 121.223 -0.011 0.000 2.796 51 L HA 0.295 4.635 4.340 0.001 0.000 0.235 51 L C -0.001 176.864 176.870 -0.007 0.000 1.344 51 L CA -0.041 54.793 54.840 -0.010 0.000 1.245 51 L CB -1.098 40.958 42.059 -0.004 0.000 1.556 51 L HN 0.497 nan 8.230 nan 0.000 0.423 52 N N -0.027 118.663 118.700 -0.016 0.000 2.405 52 N HA 0.442 5.182 4.740 0.001 0.000 0.274 52 N C -1.330 174.152 175.510 -0.045 0.000 1.170 52 N CA -0.458 52.584 53.050 -0.014 0.000 0.848 52 N CB 3.234 41.718 38.487 -0.005 0.000 1.629 52 N HN -0.196 nan 8.380 nan 0.000 0.481 53 V N 1.226 121.104 119.914 -0.060 0.000 2.487 53 V HA 0.322 4.442 4.120 0.001 0.000 0.298 53 V C -0.126 175.864 176.094 -0.172 0.000 1.028 53 V CA -0.648 61.550 62.300 -0.170 0.000 0.860 53 V CB 1.941 33.594 31.823 -0.284 0.000 0.991 53 V HN 0.609 nan 8.190 nan 0.000 0.427 54 Q N 3.434 123.122 119.800 -0.187 0.000 2.340 54 Q HA 0.406 4.747 4.340 0.001 0.000 0.259 54 Q C -1.598 174.288 176.000 -0.189 0.000 0.964 54 Q CA -0.634 55.112 55.803 -0.095 0.000 0.900 54 Q CB 0.907 29.628 28.738 -0.027 0.000 1.228 54 Q HN 0.719 nan 8.270 nan 0.000 0.449 55 Y N 2.826 123.175 120.300 0.083 0.000 2.531 55 Y HA 0.006 4.556 4.550 0.001 0.000 0.347 55 Y C 1.719 177.664 175.900 0.075 0.000 1.024 55 Y CA 0.233 58.386 58.100 0.089 0.000 1.306 55 Y CB 0.936 39.469 38.460 0.122 0.000 1.149 55 Y HN 0.733 nan 8.280 nan 0.000 0.527 56 T N -1.454 113.188 114.554 0.148 0.000 2.809 56 T HA -0.053 4.298 4.350 0.001 0.000 0.260 56 T C 0.590 175.376 174.700 0.143 0.000 1.039 56 T CA 0.968 63.138 62.100 0.117 0.000 1.141 56 T CB 0.029 68.942 68.868 0.075 0.000 0.869 56 T HN 0.424 nan 8.240 nan 0.000 0.437 57 N N 0.807 119.613 118.700 0.177 0.000 2.793 57 N HA 0.255 4.996 4.740 0.001 0.000 0.251 57 N C -2.057 173.609 175.510 0.259 0.000 1.308 57 N CA -0.221 52.958 53.050 0.215 0.000 0.781 57 N CB 1.336 39.954 38.487 0.218 0.000 1.439 57 N HN 0.172 nan 8.380 nan 0.000 0.562 58 T N 1.210 115.873 114.554 0.182 0.000 2.812 58 T HA 0.482 4.833 4.350 0.001 0.000 0.282 58 T C -0.448 174.221 174.700 -0.052 0.000 0.990 58 T CA -0.313 61.810 62.100 0.038 0.000 0.960 58 T CB 1.073 69.950 68.868 0.016 0.000 0.948 58 T HN 0.229 nan 8.240 nan 0.000 0.438 59 S N 2.926 118.577 115.700 -0.083 0.000 2.541 59 S HA 0.675 5.145 4.470 0.001 0.000 0.283 59 S C -0.272 174.016 174.600 -0.520 0.000 1.196 59 S CA -0.655 57.401 58.200 -0.241 0.000 1.062 59 S CB 0.495 63.800 63.200 0.174 0.000 1.009 59 S HN 0.517 nan 8.310 nan 0.000 0.502 60 I N 2.588 122.602 120.570 -0.926 0.000 2.647 60 I HA 0.492 4.662 4.170 0.001 0.000 0.295 60 I C -1.018 174.516 176.117 -0.972 0.000 1.078 60 I CA -0.642 60.057 61.300 -1.001 0.000 1.048 60 I CB 1.865 39.079 38.000 -1.311 0.000 1.239 60 I HN 0.444 nan 8.210 nan 0.000 0.421 61 I N 4.687 124.972 120.570 -0.476 0.000 2.389 61 I HA 0.664 4.834 4.170 0.001 0.000 0.288 61 I C -0.308 175.755 176.117 -0.091 0.000 0.999 61 I CA -0.421 60.754 61.300 -0.208 0.000 1.129 61 I CB 1.849 39.827 38.000 -0.036 0.000 1.288 61 I HN 0.591 nan 8.210 nan 0.000 0.444 62 A N 4.059 126.925 122.820 0.077 0.000 2.381 62 A HA 0.682 5.002 4.320 0.001 0.000 0.299 62 A C 0.475 178.185 177.584 0.210 0.000 1.049 62 A CA -0.094 52.044 52.037 0.168 0.000 0.715 62 A CB 1.354 20.527 19.000 0.289 0.000 1.222 62 A HN 1.117 nan 8.150 nan 0.000 0.428 63 G N 1.133 110.031 108.800 0.163 0.000 2.283 63 G HA2 0.145 4.106 3.960 0.001 0.000 0.280 63 G HA3 0.145 4.106 3.960 0.001 0.000 0.280 63 G C 1.649 176.635 174.900 0.144 0.000 1.029 63 G CA 1.339 46.553 45.100 0.190 0.000 0.840 63 G HN 2.856 nan 8.290 nan 0.000 0.505 64 G N -1.770 107.093 108.800 0.104 0.000 2.168 64 G HA2 -0.282 3.678 3.960 0.001 0.000 0.263 64 G HA3 -0.282 3.678 3.960 0.001 0.000 0.263 64 G C 0.482 175.554 174.900 0.286 0.000 0.977 64 G CA 0.964 46.177 45.100 0.190 0.000 0.659 64 G HN 1.035 nan 8.290 nan 0.000 0.533 65 R N -0.477 120.179 120.500 0.260 0.000 2.338 65 R HA 0.490 4.830 4.340 0.001 0.000 0.317 65 R C -0.590 175.905 176.300 0.325 0.000 0.968 65 R CA -1.039 55.246 56.100 0.308 0.000 0.849 65 R CB 0.998 31.468 30.300 0.283 0.000 1.128 65 R HN 0.305 nan 8.270 nan 0.000 0.448 66 Y N 4.548 124.966 120.300 0.196 0.000 2.313 66 Y HA 0.451 5.002 4.550 0.001 0.000 0.332 66 Y C -0.787 175.248 175.900 0.224 0.000 1.071 66 Y CA -0.619 57.532 58.100 0.085 0.000 1.169 66 Y CB 0.589 39.079 38.460 0.050 0.000 1.192 66 Y HN 0.562 nan 8.280 nan 0.000 0.487 67 F N 1.587 121.172 119.950 -0.609 0.000 2.662 67 F HA 0.690 5.217 4.527 0.001 0.000 0.312 67 F C -1.686 173.782 175.800 -0.554 0.000 1.113 67 F CA -1.339 56.418 58.000 -0.405 0.000 0.951 67 F CB 1.446 40.351 39.000 -0.157 0.000 1.344 67 F HN 0.360 nan 8.300 nan 0.000 0.462 68 E N 1.859 122.045 120.200 -0.024 0.000 2.222 68 E HA 0.525 4.876 4.350 0.001 0.000 0.267 68 E C -1.500 175.161 176.600 0.101 0.000 0.884 68 E CA -0.885 55.492 56.400 -0.039 0.000 0.764 68 E CB 2.891 32.622 29.700 0.052 0.000 1.169 68 E HN 0.571 nan 8.360 nan 0.000 0.413 69 L N 4.299 125.560 121.223 0.064 0.000 2.259 69 L HA 0.387 4.727 4.340 0.001 0.000 0.288 69 L C -0.659 176.294 176.870 0.138 0.000 1.051 69 L CA -0.378 54.529 54.840 0.111 0.000 0.824 69 L CB 0.150 42.251 42.059 0.070 0.000 1.206 69 L HN 0.365 nan 8.230 nan 0.000 0.429 70 L N 4.377 125.678 121.223 0.129 0.000 2.318 70 L HA 0.353 4.693 4.340 0.001 0.000 0.277 70 L C 0.159 177.095 176.870 0.111 0.000 1.008 70 L CA -0.569 54.341 54.840 0.116 0.000 0.846 70 L CB 0.967 43.082 42.059 0.094 0.000 1.220 70 L HN 0.684 nan 8.230 nan 0.000 0.423 71 N N 1.772 120.542 118.700 0.117 0.000 2.705 71 N HA -0.231 4.510 4.740 0.001 0.000 0.255 71 N C -0.305 175.273 175.510 0.114 0.000 1.008 71 N CA 0.424 53.535 53.050 0.101 0.000 0.742 71 N CB -0.468 38.062 38.487 0.071 0.000 0.906 71 N HN 0.550 nan 8.380 nan 0.000 0.541 72 E N 0.748 121.048 120.200 0.165 0.000 2.109 72 E HA 0.308 4.659 4.350 0.001 0.000 0.278 72 E C -0.824 175.909 176.600 0.222 0.000 0.954 72 E CA -0.299 56.209 56.400 0.180 0.000 0.779 72 E CB 1.007 30.824 29.700 0.195 0.000 1.093 72 E HN 0.108 nan 8.360 nan 0.000 0.401 73 T N 3.440 118.086 114.554 0.154 0.000 2.795 73 T HA 0.407 4.757 4.350 0.001 0.000 0.282 73 T C -0.971 173.819 174.700 0.149 0.000 0.980 73 T CA -0.552 61.627 62.100 0.131 0.000 1.012 73 T CB 1.237 70.147 68.868 0.070 0.000 0.936 73 T HN 0.330 nan 8.240 nan 0.000 0.457 74 V N 2.918 122.933 119.914 0.168 0.000 2.459 74 V HA 0.805 4.926 4.120 0.001 0.000 0.295 74 V C -0.162 175.982 176.094 0.083 0.000 1.029 74 V CA -0.757 61.630 62.300 0.144 0.000 0.874 74 V CB 1.110 33.059 31.823 0.210 0.000 0.985 74 V HN 1.080 nan 8.190 nan 0.000 0.438 75 A N 7.164 130.022 122.820 0.063 0.000 2.304 75 A HA 0.834 5.155 4.320 0.001 0.000 0.301 75 A C -0.682 176.923 177.584 0.035 0.000 1.132 75 A CA -0.535 51.526 52.037 0.039 0.000 0.819 75 A CB 0.563 19.583 19.000 0.033 0.000 1.094 75 A HN 0.887 nan 8.150 nan 0.000 0.492 76 L N 0.867 122.103 121.223 0.021 0.000 2.303 76 L HA 0.544 4.884 4.340 0.001 0.000 0.266 76 L C 0.308 177.185 176.870 0.012 0.000 1.011 76 L CA -0.886 53.963 54.840 0.015 0.000 0.818 76 L CB 1.697 43.756 42.059 -0.001 0.000 1.326 76 L HN 0.773 nan 8.230 nan 0.000 0.435 77 K N 0.351 120.759 120.400 0.014 0.000 2.205 77 K HA 0.450 4.770 4.320 0.001 0.000 0.279 77 K C 0.013 176.615 176.600 0.004 0.000 1.027 77 K CA -0.383 55.911 56.287 0.013 0.000 0.932 77 K CB 1.361 33.874 32.500 0.021 0.000 1.032 77 K HN 0.768 nan 8.250 nan 0.000 0.466 78 G N 2.163 110.965 108.800 0.003 0.000 2.503 78 G HA2 0.086 4.047 3.960 0.001 0.000 0.257 78 G HA3 0.086 4.047 3.960 0.001 0.000 0.257 78 G C -0.571 174.329 174.900 -0.001 0.000 1.214 78 G CA -0.262 44.837 45.100 -0.001 0.000 0.839 78 G HN 0.942 nan 8.290 nan 0.000 0.559 79 D N -0.915 119.482 120.400 -0.005 0.000 2.708 79 D HA -0.142 4.498 4.640 0.001 0.000 0.236 79 D C 0.241 176.540 176.300 -0.001 0.000 1.146 79 D CA 1.666 55.663 54.000 -0.004 0.000 0.662 79 D CB -1.070 39.730 40.800 -0.000 0.000 1.059 79 D HN 0.341 nan 8.370 nan 0.000 0.428 80 S N -1.480 114.216 115.700 -0.007 0.000 2.596 80 S HA 0.538 5.008 4.470 0.001 0.000 0.270 80 S C -0.320 174.264 174.600 -0.026 0.000 1.155 80 S CA -0.774 57.425 58.200 -0.001 0.000 0.827 80 S CB 2.724 65.932 63.200 0.014 0.000 1.130 80 S HN -0.035 nan 8.310 nan 0.000 0.467 81 V N 3.265 123.165 119.914 -0.025 0.000 2.368 81 V HA 0.316 4.437 4.120 0.001 0.000 0.266 81 V C -0.096 175.918 176.094 -0.133 0.000 1.045 81 V CA -0.499 61.732 62.300 -0.115 0.000 0.899 81 V CB 0.325 32.082 31.823 -0.109 0.000 1.006 81 V HN 0.692 nan 8.190 nan 0.000 0.470 82 N N 4.147 122.731 118.700 -0.193 0.000 2.426 82 N HA 0.364 5.105 4.740 0.001 0.000 0.275 82 N C -1.229 174.123 175.510 -0.263 0.000 1.019 82 N CA -0.361 52.624 53.050 -0.109 0.000 0.941 82 N CB 1.721 40.175 38.487 -0.054 0.000 1.123 82 N HN 0.541 nan 8.380 nan 0.000 0.486 83 Y N 2.256 122.567 120.300 0.017 0.000 2.404 83 Y HA 0.291 4.841 4.550 0.001 0.000 0.344 83 Y C 0.454 176.338 175.900 -0.026 0.000 0.970 83 Y CA -0.723 57.357 58.100 -0.034 0.000 1.180 83 Y CB 0.743 39.237 38.460 0.058 0.000 1.138 83 Y HN 0.272 nan 8.280 nan 0.000 0.510 84 I N 4.734 125.210 120.570 -0.158 0.000 2.352 84 I HA 0.169 4.340 4.170 0.001 0.000 0.290 84 I C -0.191 175.679 176.117 -0.412 0.000 1.036 84 I CA -0.725 60.434 61.300 -0.235 0.000 1.336 84 I CB 0.002 37.730 38.000 -0.454 0.000 1.407 84 I HN 0.587 nan 8.210 nan 0.000 0.497 85 H N 3.557 122.577 119.070 -0.082 0.000 2.524 85 H HA 0.693 5.249 4.556 0.001 0.000 0.353 85 H C -0.021 175.464 175.328 0.261 0.000 1.136 85 H CA -0.633 55.471 56.048 0.093 0.000 1.193 85 H CB 1.782 31.595 29.762 0.084 0.000 1.558 85 H HN 0.714 nan 8.280 nan 0.000 0.515 86 A N 2.987 126.117 122.820 0.515 0.000 2.301 86 A HA 0.379 4.700 4.320 0.001 0.000 0.298 86 A C -0.401 177.296 177.584 0.189 0.000 1.185 86 A CA -0.753 51.483 52.037 0.331 0.000 0.830 86 A CB 0.143 19.351 19.000 0.347 0.000 1.112 86 A HN 0.774 nan 8.150 nan 0.000 0.508 87 N N 2.395 121.132 118.700 0.061 0.000 2.443 87 N HA 0.420 5.161 4.740 0.001 0.000 0.269 87 N C -1.321 174.146 175.510 -0.073 0.000 0.985 87 N CA -0.100 52.961 53.050 0.018 0.000 0.921 87 N CB 1.790 40.284 38.487 0.012 0.000 1.195 87 N HN 0.555 nan 8.380 nan 0.000 0.492 88 I N 1.247 121.783 120.570 -0.057 0.000 2.355 88 I HA 0.173 4.343 4.170 0.001 0.000 0.288 88 I C -0.371 175.714 176.117 -0.053 0.000 0.999 88 I CA -0.530 60.711 61.300 -0.098 0.000 1.163 88 I CB 1.413 39.375 38.000 -0.062 0.000 1.316 88 I HN 0.255 nan 8.210 nan 0.000 0.454 89 D N 7.112 127.474 120.400 -0.064 0.000 2.462 89 D HA 0.289 4.929 4.640 0.001 0.000 0.245 89 D C 0.489 176.765 176.300 -0.039 0.000 1.122 89 D CA -0.372 53.603 54.000 -0.042 0.000 0.864 89 D CB 1.596 42.372 40.800 -0.039 0.000 1.098 89 D HN 0.423 nan 8.370 nan 0.000 0.541 90 L N 2.424 123.632 121.223 -0.025 0.000 2.395 90 L HA -0.044 4.297 4.340 0.001 0.000 0.218 90 L C 2.342 179.201 176.870 -0.018 0.000 1.130 90 L CA 1.180 56.009 54.840 -0.017 0.000 0.826 90 L CB -0.141 41.916 42.059 -0.002 0.000 0.941 90 L HN 0.473 nan 8.230 nan 0.000 0.451 91 T N -4.335 110.207 114.554 -0.020 0.000 2.978 91 T HA -0.106 4.245 4.350 0.001 0.000 0.262 91 T C 1.292 175.980 174.700 -0.020 0.000 1.063 91 T CA 0.126 62.215 62.100 -0.018 0.000 1.140 91 T CB -0.124 68.733 68.868 -0.017 0.000 0.886 91 T HN 0.115 nan 8.240 nan 0.000 0.470 92 Q N 2.127 121.912 119.800 -0.024 0.000 2.828 92 Q HA 0.074 4.414 4.340 0.001 0.000 0.234 92 Q C 0.804 176.788 176.000 -0.026 0.000 1.348 92 Q CA 0.185 55.972 55.803 -0.025 0.000 0.878 92 Q CB -0.150 28.570 28.738 -0.031 0.000 1.721 92 Q HN 0.502 nan 8.270 nan 0.000 0.550 93 T N 0.082 114.623 114.554 -0.022 0.000 2.881 93 T HA -0.163 4.187 4.350 0.001 0.000 0.270 93 T C 1.649 176.336 174.700 -0.022 0.000 1.068 93 T CA 1.205 63.291 62.100 -0.022 0.000 1.131 93 T CB 0.260 69.116 68.868 -0.020 0.000 0.871 93 T HN 0.599 nan 8.240 nan 0.000 0.479 94 A N 2.166 124.976 122.820 -0.017 0.000 1.841 94 A HA 0.011 4.331 4.320 0.001 0.000 0.214 94 A C 1.271 178.847 177.584 -0.013 0.000 1.195 94 A CA 0.899 52.929 52.037 -0.012 0.000 0.611 94 A CB -0.049 18.946 19.000 -0.007 0.000 0.835 94 A HN 0.415 nan 8.150 nan 0.000 0.443 95 N N -0.365 118.322 118.700 -0.021 0.000 2.804 95 N HA 0.269 5.009 4.740 0.001 0.000 0.251 95 N C -2.514 172.962 175.510 -0.056 0.000 1.250 95 N CA -1.055 51.976 53.050 -0.031 0.000 0.820 95 N CB 1.458 39.933 38.487 -0.021 0.000 1.156 95 N HN 0.124 nan 8.380 nan 0.000 0.512 96 P HA -0.041 nan 4.420 nan 0.000 0.219 96 P C 0.418 177.620 177.300 -0.163 0.000 1.150 96 P CA 0.832 63.875 63.100 -0.095 0.000 0.814 96 P CB 0.566 32.216 31.700 -0.084 0.000 0.787 97 V N 0.279 120.053 119.914 -0.233 0.000 2.427 97 V HA 0.454 4.575 4.120 0.001 0.000 0.286 97 V C 0.313 176.293 176.094 -0.190 0.000 1.034 97 V CA -0.424 61.662 62.300 -0.357 0.000 0.893 97 V CB 1.364 32.730 31.823 -0.762 0.000 0.982 97 V HN 0.098 nan 8.190 nan 0.000 0.452 98 S N 5.024 120.645 115.700 -0.131 0.000 2.569 98 S HA 0.808 5.278 4.470 0.001 0.000 0.280 98 S C -1.116 173.494 174.600 0.017 0.000 1.111 98 S CA -0.899 57.277 58.200 -0.040 0.000 0.887 98 S CB 1.699 64.887 63.200 -0.020 0.000 1.095 98 S HN 0.459 nan 8.310 nan 0.000 0.476 99 L N 2.528 123.793 121.223 0.071 0.000 2.322 99 L HA 0.740 5.080 4.340 0.001 0.000 0.279 99 L C 0.125 177.064 176.870 0.115 0.000 1.036 99 L CA -0.542 54.382 54.840 0.140 0.000 0.807 99 L CB 1.925 44.095 42.059 0.185 0.000 1.226 99 L HN 1.009 nan 8.230 nan 0.000 0.433 100 S N 1.253 117.035 115.700 0.136 0.000 2.570 100 S HA 0.869 5.340 4.470 0.001 0.000 0.286 100 S C -0.804 173.877 174.600 0.135 0.000 1.099 100 S CA -0.823 57.436 58.200 0.098 0.000 0.913 100 S CB 2.234 65.456 63.200 0.036 0.000 1.085 100 S HN 0.701 nan 8.310 nan 0.000 0.480 101 A N 1.605 124.487 122.820 0.103 0.000 2.304 101 A HA 0.785 5.105 4.320 0.001 0.000 0.314 101 A C -0.326 177.324 177.584 0.111 0.000 1.187 101 A CA -0.639 51.468 52.037 0.116 0.000 0.810 101 A CB 0.651 19.695 19.000 0.073 0.000 1.183 101 A HN 0.857 nan 8.150 nan 0.000 0.487 102 E N 0.602 120.912 120.200 0.183 0.000 2.392 102 E HA 0.397 4.748 4.350 0.001 0.000 0.269 102 E C 0.312 177.053 176.600 0.234 0.000 0.924 102 E CA -0.286 56.197 56.400 0.138 0.000 0.784 102 E CB 1.718 31.425 29.700 0.013 0.000 1.292 102 E HN 0.650 nan 8.360 nan 0.000 0.447 103 T N -2.109 112.534 114.554 0.149 0.000 3.113 103 T HA 0.376 4.726 4.350 0.001 0.000 0.256 103 T C 0.465 175.266 174.700 0.169 0.000 1.131 103 T CA 0.182 62.386 62.100 0.175 0.000 1.074 103 T CB 0.120 69.037 68.868 0.083 0.000 0.944 103 T HN 0.427 nan 8.240 nan 0.000 0.516 104 A N 1.010 123.833 122.820 0.006 0.000 2.594 104 A HA 0.633 4.953 4.320 0.001 0.000 0.291 104 A C -0.957 176.281 177.584 -0.576 0.000 1.105 104 A CA -0.961 50.818 52.037 -0.430 0.000 0.694 104 A CB 0.874 19.746 19.000 -0.212 0.000 1.291 104 A HN 0.106 nan 8.150 nan 0.000 0.410 105 N N 1.473 119.622 118.700 -0.919 0.000 2.406 105 N HA 0.047 4.788 4.740 0.001 0.000 0.265 105 N C -0.591 174.909 175.510 -0.017 0.000 1.203 105 N CA 0.166 53.019 53.050 -0.327 0.000 0.945 105 N CB 0.036 38.342 38.487 -0.302 0.000 1.165 105 N HN 0.496 nan 8.380 nan 0.000 0.485 106 N N 1.360 120.233 118.700 0.289 0.000 2.273 106 N HA 0.037 4.778 4.740 0.001 0.000 0.231 106 N C -0.586 175.013 175.510 0.147 0.000 1.134 106 N CA -0.114 52.997 53.050 0.101 0.000 0.856 106 N CB 0.239 38.667 38.487 -0.098 0.000 1.068 106 N HN 0.302 nan 8.380 nan 0.000 0.510 107 S N 1.973 117.803 115.700 0.216 0.000 2.563 107 S HA -0.045 4.425 4.470 0.001 0.000 0.294 107 S C 1.353 176.010 174.600 0.095 0.000 1.279 107 S CA -0.064 58.237 58.200 0.169 0.000 1.069 107 S CB 0.316 63.587 63.200 0.119 0.000 0.828 107 S HN 0.525 nan 8.310 nan 0.000 0.497 108 N N 1.414 120.165 118.700 0.085 0.000 2.184 108 N HA 0.151 4.892 4.740 0.001 0.000 0.206 108 N C 0.963 176.497 175.510 0.041 0.000 1.151 108 N CA 0.384 53.461 53.050 0.045 0.000 0.878 108 N CB -0.311 38.188 38.487 0.020 0.000 1.014 108 N HN 0.781 nan 8.380 nan 0.000 0.512 109 G N 0.283 109.129 108.800 0.076 0.000 2.269 109 G HA2 -0.283 3.677 3.960 0.001 0.000 0.277 109 G HA3 -0.283 3.677 3.960 0.001 0.000 0.277 109 G C -0.180 174.717 174.900 -0.006 0.000 1.008 109 G CA 0.582 45.741 45.100 0.098 0.000 0.774 109 G HN 0.326 nan 8.290 nan 0.000 0.511 110 V N 1.017 120.891 119.914 -0.066 0.000 2.529 110 V HA 0.152 4.272 4.120 0.001 0.000 0.292 110 V C 0.809 176.604 176.094 -0.499 0.000 1.028 110 V CA 0.029 62.217 62.300 -0.186 0.000 1.074 110 V CB 1.458 33.216 31.823 -0.110 0.000 0.958 110 V HN 0.411 nan 8.190 nan 0.000 0.481 111 D N 5.332 125.358 120.400 -0.623 0.000 2.402 111 D HA 0.100 4.741 4.640 0.001 0.000 0.235 111 D C 1.056 177.035 176.300 -0.535 0.000 1.226 111 D CA -0.307 53.045 54.000 -1.080 0.000 0.918 111 D CB 0.630 41.094 40.800 -0.560 0.000 1.043 111 D HN 0.604 nan 8.370 nan 0.000 0.506 112 I N 0.390 120.699 120.570 -0.435 0.000 3.564 112 I HA 0.077 4.247 4.170 0.001 0.000 0.294 112 I C 0.783 176.900 176.117 -0.000 0.000 1.289 112 I CA -0.007 61.226 61.300 -0.112 0.000 1.325 112 I CB 0.002 37.992 38.000 -0.018 0.000 1.039 112 I HN 0.020 nan 8.210 nan 0.000 0.474 113 N N 1.175 119.911 118.700 0.059 0.000 2.322 113 N HA 0.046 4.786 4.740 0.001 0.000 0.181 113 N C 0.959 176.502 175.510 0.054 0.000 1.088 113 N CA 0.356 53.466 53.050 0.100 0.000 0.885 113 N CB 0.045 38.646 38.487 0.189 0.000 1.013 113 N HN 0.431 nan 8.380 nan 0.000 0.472 114 N N -0.171 118.542 118.700 0.020 0.000 2.294 114 N HA 0.141 4.881 4.740 0.001 0.000 0.186 114 N C 0.654 176.151 175.510 -0.023 0.000 1.107 114 N CA 0.294 53.347 53.050 0.006 0.000 0.884 114 N CB 1.704 40.201 38.487 0.017 0.000 1.030 114 N HN 0.119 nan 8.380 nan 0.000 0.482 115 G N -0.400 108.370 108.800 -0.051 0.000 2.721 115 G HA2 0.417 4.378 3.960 0.001 0.000 0.296 115 G HA3 0.417 4.378 3.960 0.001 0.000 0.296 115 G C -0.974 173.893 174.900 -0.054 0.000 1.383 115 G CA -0.340 44.729 45.100 -0.051 0.000 0.788 115 G HN 0.072 nan 8.290 nan 0.000 0.500 116 S N -1.507 114.166 115.700 -0.046 0.000 2.652 116 S HA 0.872 5.342 4.470 0.001 0.000 0.270 116 S C 0.453 175.022 174.600 -0.053 0.000 1.243 116 S CA 0.454 58.629 58.200 -0.042 0.000 0.999 116 S CB 1.363 64.544 63.200 -0.031 0.000 0.973 116 S HN 2.601 nan 8.310 nan 0.000 0.544 117 G N -0.672 108.101 108.800 -0.046 0.000 2.347 117 G HA2 0.275 4.236 3.960 0.001 0.000 0.477 117 G HA3 0.275 4.236 3.960 0.001 0.000 0.477 117 G C -1.606 173.268 174.900 -0.043 0.000 1.349 117 G CA -0.477 44.595 45.100 -0.048 0.000 1.000 117 G HN 1.298 nan 8.290 nan 0.000 0.605 118 V N 0.823 120.715 119.914 -0.037 0.000 2.370 118 V HA 0.593 4.713 4.120 0.001 0.000 0.283 118 V C 0.307 176.390 176.094 -0.018 0.000 1.023 118 V CA -0.718 61.566 62.300 -0.027 0.000 0.857 118 V CB 1.320 33.129 31.823 -0.024 0.000 0.985 118 V HN 0.951 nan 8.190 nan 0.000 0.443 119 L N 6.584 127.806 121.223 -0.002 0.000 2.319 119 L HA 0.425 4.765 4.340 0.001 0.000 0.280 119 L C -0.002 176.907 176.870 0.065 0.000 1.099 119 L CA 0.336 55.196 54.840 0.033 0.000 0.828 119 L CB 0.360 42.465 42.059 0.076 0.000 1.150 119 L HN 0.571 nan 8.230 nan 0.000 0.442 120 K N 4.720 125.173 120.400 0.088 0.000 2.274 120 K HA 0.665 4.986 4.320 0.001 0.000 0.262 120 K C -1.550 175.178 176.600 0.213 0.000 0.961 120 K CA -0.713 55.660 56.287 0.143 0.000 0.833 120 K CB 2.432 34.991 32.500 0.098 0.000 1.102 120 K HN 0.449 nan 8.250 nan 0.000 0.436 121 V N 3.592 123.665 119.914 0.264 0.000 2.623 121 V HA 0.225 4.345 4.120 0.001 0.000 0.304 121 V C -1.029 175.177 176.094 0.186 0.000 1.054 121 V CA -0.825 61.611 62.300 0.226 0.000 0.882 121 V CB 1.514 33.457 31.823 0.200 0.000 1.002 121 V HN 1.051 nan 8.190 nan 0.000 0.424 122 C N 7.068 126.353 119.300 -0.026 0.000 2.514 122 C HA 0.561 5.021 4.460 0.001 0.000 0.392 122 C C 1.068 176.045 174.990 -0.021 0.000 1.294 122 C CA 0.156 58.981 59.018 -0.322 0.000 1.957 122 C CB -0.501 26.957 27.740 -0.470 0.000 2.541 122 C HN 0.983 nan 8.230 nan 0.000 0.569 123 F N 1.682 121.567 119.950 -0.107 0.000 2.831 123 F HA 0.542 5.070 4.527 0.001 0.000 0.334 123 F C -0.084 175.693 175.800 -0.039 0.000 1.071 123 F CA -0.394 57.569 58.000 -0.061 0.000 1.172 123 F CB -0.001 38.958 39.000 -0.068 0.000 1.054 123 F HN 0.337 nan 8.300 nan 0.000 0.572 124 D N 0.936 121.033 120.400 -0.505 0.000 2.753 124 D HA 0.542 5.182 4.640 0.001 0.000 0.224 124 D C -1.186 174.945 176.300 -0.281 0.000 1.213 124 D CA -0.213 53.606 54.000 -0.303 0.000 0.833 124 D CB 3.121 43.737 40.800 -0.306 0.000 1.607 124 D HN 0.078 nan 8.370 nan 0.000 0.463 125 I N 1.501 121.943 120.570 -0.213 0.000 2.410 125 I HA 0.362 4.532 4.170 0.001 0.000 0.286 125 I C -0.691 175.286 176.117 -0.233 0.000 1.009 125 I CA -0.852 60.258 61.300 -0.317 0.000 1.111 125 I CB 1.977 39.771 38.000 -0.345 0.000 1.262 125 I HN -0.066 nan 8.210 nan 0.000 0.443 126 V N 4.873 124.648 119.914 -0.232 0.000 2.378 126 V HA 0.401 4.521 4.120 0.001 0.000 0.288 126 V C 0.093 176.100 176.094 -0.145 0.000 1.016 126 V CA -0.426 61.785 62.300 -0.149 0.000 0.840 126 V CB 1.798 33.558 31.823 -0.105 0.000 0.994 126 V HN 0.693 nan 8.190 nan 0.000 0.431 127 T N 3.791 118.276 114.554 -0.115 0.000 2.837 127 T HA 0.626 4.976 4.350 0.001 0.000 0.285 127 T C 0.204 174.867 174.700 -0.061 0.000 0.984 127 T CA -0.388 61.658 62.100 -0.091 0.000 1.049 127 T CB 1.379 70.199 68.868 -0.080 0.000 0.947 127 T HN 0.887 nan 8.240 nan 0.000 0.472 128 T N -0.639 113.887 114.554 -0.047 0.000 2.907 128 T HA 0.709 5.060 4.350 0.001 0.000 0.292 128 T C 0.491 175.176 174.700 -0.024 0.000 1.043 128 T CA -0.904 61.176 62.100 -0.034 0.000 1.003 128 T CB 1.584 70.436 68.868 -0.027 0.000 1.084 128 T HN 0.554 nan 8.240 nan 0.000 0.483 129 S N 1.149 116.837 115.700 -0.020 0.000 2.546 129 S HA 0.516 4.986 4.470 0.001 0.000 0.265 129 S C 1.786 176.379 174.600 -0.011 0.000 1.190 129 S CA -0.145 58.047 58.200 -0.014 0.000 1.014 129 S CB -0.369 62.823 63.200 -0.013 0.000 1.087 129 S HN 1.183 nan 8.310 nan 0.000 0.525 130 G N -0.445 108.350 108.800 -0.008 0.000 2.598 130 G HA2 0.104 4.065 3.960 0.001 0.000 0.215 130 G HA3 0.104 4.065 3.960 0.001 0.000 0.215 130 G C 1.100 175.996 174.900 -0.006 0.000 1.131 130 G CA 0.979 46.076 45.100 -0.005 0.000 0.785 130 G HN 0.992 nan 8.290 nan 0.000 0.539 131 T N -4.352 110.197 114.554 -0.008 0.000 2.986 131 T HA 0.529 4.879 4.350 0.001 0.000 0.264 131 T C 0.761 175.454 174.700 -0.012 0.000 0.964 131 T CA 0.723 62.818 62.100 -0.008 0.000 0.895 131 T CB 1.351 70.215 68.868 -0.007 0.000 1.163 131 T HN 0.625 nan 8.240 nan 0.000 0.517 132 G N 0.514 109.305 108.800 -0.015 0.000 2.495 132 G HA2 0.504 4.465 3.960 0.001 0.000 0.294 132 G HA3 0.504 4.465 3.960 0.001 0.000 0.294 132 G C -1.796 173.089 174.900 -0.026 0.000 1.397 132 G CA -0.563 44.525 45.100 -0.020 0.000 0.790 132 G HN 0.201 nan 8.290 nan 0.000 0.486 133 V N 1.024 120.919 119.914 -0.033 0.000 2.530 133 V HA 0.380 4.500 4.120 0.001 0.000 0.282 133 V C 1.606 177.677 176.094 -0.037 0.000 1.048 133 V CA 0.808 63.084 62.300 -0.041 0.000 0.997 133 V CB 1.008 32.800 31.823 -0.052 0.000 0.987 133 V HN 1.111 nan 8.190 nan 0.000 0.477 134 T N -0.263 114.268 114.554 -0.038 0.000 3.023 134 T HA 0.212 4.563 4.350 0.001 0.000 0.249 134 T C 0.581 175.259 174.700 -0.037 0.000 1.050 134 T CA 0.504 62.584 62.100 -0.033 0.000 1.088 134 T CB 0.313 69.163 68.868 -0.028 0.000 0.946 134 T HN 0.829 nan 8.240 nan 0.000 0.480 135 S N -0.284 115.389 115.700 -0.046 0.000 2.587 135 S HA 0.638 5.108 4.470 0.001 0.000 0.269 135 S C -1.390 173.173 174.600 -0.061 0.000 1.154 135 S CA -0.784 57.387 58.200 -0.048 0.000 0.824 135 S CB 1.863 65.037 63.200 -0.043 0.000 1.118 135 S HN 0.190 nan 8.310 nan 0.000 0.462 136 T N 1.387 115.908 114.554 -0.056 0.000 2.916 136 T HA 0.679 5.029 4.350 0.001 0.000 0.298 136 T C -1.356 173.314 174.700 -0.050 0.000 1.031 136 T CA -0.753 61.311 62.100 -0.061 0.000 0.993 136 T CB 1.742 70.579 68.868 -0.051 0.000 1.045 136 T HN 0.784 nan 8.240 nan 0.000 0.454 137 K N 3.290 123.655 120.400 -0.059 0.000 2.507 137 K HA 0.535 4.856 4.320 0.001 0.000 0.251 137 K C -2.838 173.742 176.600 -0.034 0.000 0.943 137 K CA -2.231 54.031 56.287 -0.042 0.000 0.794 137 K CB 1.927 34.398 32.500 -0.048 0.000 1.188 137 K HN 0.250 nan 8.250 nan 0.000 0.428 138 P HA 0.142 nan 4.420 nan 0.000 0.277 138 P C -0.253 177.055 177.300 0.012 0.000 1.240 138 P CA -0.542 62.569 63.100 0.018 0.000 0.798 138 P CB 0.701 32.421 31.700 0.033 0.000 0.979 139 I N 1.851 122.438 120.570 0.028 0.000 2.529 139 I HA 0.054 4.224 4.170 0.001 0.000 0.284 139 I C 1.230 177.368 176.117 0.034 0.000 1.082 139 I CA -0.489 60.831 61.300 0.034 0.000 1.406 139 I CB 0.974 39.002 38.000 0.047 0.000 1.405 139 I HN 0.136 nan 8.210 nan 0.000 0.548 140 V N 7.461 127.390 119.914 0.024 0.000 2.872 140 V HA -0.048 4.073 4.120 0.001 0.000 0.307 140 V C 0.378 176.480 176.094 0.014 0.000 1.072 140 V CA -0.003 62.305 62.300 0.014 0.000 1.148 140 V CB 0.745 32.575 31.823 0.011 0.000 0.954 140 V HN 0.772 nan 8.190 nan 0.000 0.490 141 Q N 4.090 123.890 119.800 0.000 0.000 2.368 141 Q HA 0.359 4.700 4.340 0.001 0.000 0.256 141 Q C -0.522 175.473 176.000 -0.008 0.000 0.980 141 Q CA -0.236 55.563 55.803 -0.008 0.000 0.887 141 Q CB 1.346 30.068 28.738 -0.026 0.000 1.221 141 Q HN 0.789 nan 8.270 nan 0.000 0.458 142 T N 1.723 116.276 114.554 -0.003 0.000 2.767 142 T HA 0.270 4.620 4.350 0.001 0.000 0.288 142 T C -0.041 174.654 174.700 -0.008 0.000 0.963 142 T CA -0.378 61.720 62.100 -0.003 0.000 1.019 142 T CB 0.893 69.763 68.868 0.004 0.000 0.923 142 T HN 0.307 nan 8.240 nan 0.000 0.468 143 S N 2.960 118.654 115.700 -0.009 0.000 2.420 143 S HA 0.354 4.824 4.470 0.001 0.000 0.313 143 S C 0.256 174.851 174.600 -0.007 0.000 1.079 143 S CA -0.697 57.496 58.200 -0.010 0.000 1.104 143 S CB 0.628 63.821 63.200 -0.011 0.000 0.969 143 S HN 0.650 nan 8.310 nan 0.000 0.471 144 T N 5.373 119.922 114.554 -0.008 0.000 2.738 144 T HA 0.493 4.843 4.350 0.001 0.000 0.298 144 T C -0.168 174.529 174.700 -0.005 0.000 0.962 144 T CA -0.282 61.815 62.100 -0.005 0.000 0.972 144 T CB -0.077 68.788 68.868 -0.005 0.000 0.928 144 T HN 0.361 nan 8.240 nan 0.000 0.474 145 L N 2.151 123.372 121.223 -0.004 0.000 2.301 145 L HA 0.573 4.914 4.340 0.001 0.000 0.264 145 L C 0.936 177.805 176.870 -0.002 0.000 1.016 145 L CA -0.986 53.852 54.840 -0.003 0.000 0.821 145 L CB 1.864 43.921 42.059 -0.004 0.000 1.346 145 L HN 0.412 nan 8.230 nan 0.000 0.429 146 D N -0.277 120.122 120.400 -0.002 0.000 2.634 146 D HA 0.034 4.674 4.640 0.001 0.000 0.262 146 D C 0.194 176.493 176.300 -0.002 0.000 1.354 146 D CA 0.534 54.533 54.000 -0.001 0.000 1.028 146 D CB 0.646 41.446 40.800 -0.000 0.000 1.061 146 D HN 0.301 nan 8.370 nan 0.000 0.387 147 S N -0.352 115.346 115.700 -0.003 0.000 2.454 147 S HA 0.622 5.092 4.470 0.001 0.000 0.306 147 S C -0.537 174.060 174.600 -0.005 0.000 1.100 147 S CA -0.663 57.535 58.200 -0.004 0.000 1.087 147 S CB 0.311 63.508 63.200 -0.004 0.000 1.019 147 S HN 0.186 nan 8.310 nan 0.000 0.480 148 I N 3.551 124.117 120.570 -0.006 0.000 2.404 148 I HA 0.338 4.508 4.170 0.001 0.000 0.293 148 I C -0.196 175.917 176.117 -0.008 0.000 0.992 148 I CA -0.438 60.858 61.300 -0.007 0.000 1.149 148 I CB 2.164 40.160 38.000 -0.007 0.000 1.315 148 I HN 0.471 nan 8.210 nan 0.000 0.446 149 S N 5.246 120.941 115.700 -0.008 0.000 2.433 149 S HA 0.587 5.057 4.470 0.001 0.000 0.310 149 S C -0.591 174.004 174.600 -0.009 0.000 1.097 149 S CA -0.533 57.662 58.200 -0.009 0.000 1.103 149 S CB 1.796 64.992 63.200 -0.008 0.000 0.992 149 S HN 0.393 nan 8.310 nan 0.000 0.469 150 V N 3.731 123.639 119.914 -0.010 0.000 3.007 150 V HA 0.460 4.581 4.120 0.001 0.000 0.311 150 V C -0.230 175.858 176.094 -0.010 0.000 1.120 150 V CA -0.713 61.581 62.300 -0.009 0.000 0.980 150 V CB 2.282 34.099 31.823 -0.009 0.000 1.033 150 V HN 0.841 nan 8.190 nan 0.000 0.429 151 N N 1.864 120.558 118.700 -0.009 0.000 2.245 151 N HA 0.140 4.880 4.740 0.001 0.000 0.185 151 N C -0.242 175.262 175.510 -0.010 0.000 1.036 151 N CA 0.892 53.936 53.050 -0.010 0.000 0.857 151 N CB 0.209 38.691 38.487 -0.009 0.000 1.015 151 N HN 0.725 nan 8.380 nan 0.000 0.436 152 D N -0.025 120.369 120.400 -0.009 0.000 2.671 152 D HA 0.328 4.968 4.640 0.001 0.000 0.232 152 D C -0.702 175.593 176.300 -0.008 0.000 1.114 152 D CA -0.297 53.697 54.000 -0.009 0.000 0.858 152 D CB 2.928 43.724 40.800 -0.008 0.000 1.544 152 D HN -0.042 nan 8.370 nan 0.000 0.471 153 M N 0.793 120.388 119.600 -0.008 0.000 2.386 153 M HA 0.335 4.816 4.480 0.001 0.000 0.293 153 M C -1.686 174.609 176.300 -0.007 0.000 1.120 153 M CA -0.216 55.079 55.300 -0.008 0.000 0.909 153 M CB 2.313 34.908 32.600 -0.008 0.000 1.661 153 M HN 0.147 nan 8.290 nan 0.000 0.452 154 T N 3.499 118.049 114.554 -0.007 0.000 2.824 154 T HA 0.625 4.976 4.350 0.001 0.000 0.282 154 T C -1.096 173.601 174.700 -0.006 0.000 0.993 154 T CA -0.537 61.559 62.100 -0.006 0.000 0.967 154 T CB 1.617 70.481 68.868 -0.006 0.000 0.960 154 T HN 0.463 nan 8.240 nan 0.000 0.441 155 V N 3.229 123.140 119.914 -0.006 0.000 2.448 155 V HA 0.337 4.458 4.120 0.001 0.000 0.295 155 V C 1.169 177.260 176.094 -0.005 0.000 1.025 155 V CA -0.517 61.779 62.300 -0.006 0.000 0.859 155 V CB 1.665 33.485 31.823 -0.005 0.000 0.988 155 V HN 1.089 nan 8.190 nan 0.000 0.431 156 S N 2.829 118.526 115.700 -0.006 0.000 2.470 156 S HA 0.150 4.621 4.470 0.001 0.000 0.222 156 S C 1.185 175.782 174.600 -0.005 0.000 1.024 156 S CA 0.487 58.684 58.200 -0.006 0.000 0.931 156 S CB 0.355 63.550 63.200 -0.007 0.000 0.791 156 S HN 0.837 nan 8.310 nan 0.000 0.513 157 G N 1.020 109.818 108.800 -0.004 0.000 3.387 157 G HA2 0.609 4.570 3.960 0.001 0.000 0.195 157 G HA3 0.609 4.570 3.960 0.001 0.000 0.195 157 G C -0.487 174.412 174.900 -0.002 0.000 1.853 157 G CA -0.257 44.841 45.100 -0.003 0.000 0.879 157 G HN 0.437 nan 8.290 nan 0.000 0.651 158 S N -0.898 114.801 115.700 -0.001 0.000 2.569 158 S HA 0.573 5.043 4.470 0.001 0.000 0.280 158 S C -0.920 173.679 174.600 -0.000 0.000 1.111 158 S CA -0.361 57.839 58.200 -0.000 0.000 0.887 158 S CB 1.855 65.055 63.200 0.001 0.000 1.095 158 S HN 0.374 nan 8.310 nan 0.000 0.476 159 I N 1.884 122.453 120.570 -0.000 0.000 2.331 159 I HA 0.286 4.457 4.170 0.001 0.000 0.292 159 I C -0.273 175.844 176.117 0.000 0.000 0.998 159 I CA -0.348 60.952 61.300 -0.001 0.000 1.267 159 I CB 0.889 38.888 38.000 -0.002 0.000 1.386 159 I HN 0.463 nan 8.210 nan 0.000 0.476 160 D N 6.741 127.142 120.400 0.001 0.000 2.359 160 D HA 0.344 4.984 4.640 0.001 0.000 0.230 160 D C -0.597 175.703 176.300 0.000 0.000 1.118 160 D CA -0.043 53.958 54.000 0.002 0.000 0.844 160 D CB 1.719 42.521 40.800 0.003 0.000 1.059 160 D HN 0.305 nan 8.370 nan 0.000 0.493 161 V N 1.661 121.575 119.914 -0.001 0.000 2.994 161 V HA 0.695 4.815 4.120 0.001 0.000 0.318 161 V C -2.549 173.543 176.094 -0.004 0.000 1.085 161 V CA -2.041 60.257 62.300 -0.004 0.000 0.998 161 V CB 1.144 32.963 31.823 -0.007 0.000 1.063 161 V HN 0.280 nan 8.190 nan 0.000 0.447 162 P HA 0.405 nan 4.420 nan 0.000 0.269 162 P C -0.987 176.308 177.300 -0.008 0.000 1.209 162 P CA -0.012 63.084 63.100 -0.007 0.000 0.776 162 P CB 0.762 32.453 31.700 -0.014 0.000 0.876 163 V N 3.253 123.170 119.914 0.005 0.000 2.638 163 V HA 0.361 4.481 4.120 0.001 0.000 0.306 163 V C -0.221 175.896 176.094 0.040 0.000 1.052 163 V CA -0.526 61.784 62.300 0.016 0.000 0.885 163 V CB 1.727 33.565 31.823 0.026 0.000 0.999 163 V HN 0.493 nan 8.190 nan 0.000 0.424 164 Q N 1.725 121.563 119.800 0.063 0.000 2.394 164 Q HA 0.765 5.106 4.340 0.001 0.000 0.273 164 Q C -0.571 175.628 176.000 0.331 0.000 1.089 164 Q CA -0.726 55.175 55.803 0.163 0.000 0.812 164 Q CB 2.900 31.711 28.738 0.120 0.000 1.353 164 Q HN 0.933 nan 8.270 nan 0.000 0.438 165 T N -0.981 113.755 114.554 0.303 0.000 2.916 165 T HA 0.812 5.163 4.350 0.001 0.000 0.292 165 T C -1.221 173.499 174.700 0.034 0.000 1.055 165 T CA -0.843 61.377 62.100 0.199 0.000 1.009 165 T CB 1.485 70.406 68.868 0.089 0.000 1.118 165 T HN 0.397 nan 8.240 nan 0.000 0.497 166 L N 0.901 121.985 121.223 -0.231 0.000 2.526 166 L HA 0.638 4.978 4.340 0.001 0.000 0.263 166 L C -0.954 175.777 176.870 -0.232 0.000 0.943 166 L CA -0.103 54.513 54.840 -0.372 0.000 0.859 166 L CB 2.387 43.861 42.059 -0.975 0.000 1.313 166 L HN 0.944 nan 8.230 nan 0.000 0.406 167 T N 4.072 118.556 114.554 -0.116 0.000 2.794 167 T HA 0.694 5.044 4.350 0.001 0.000 0.280 167 T C -0.796 173.885 174.700 -0.031 0.000 0.987 167 T CA -0.357 61.715 62.100 -0.047 0.000 0.993 167 T CB 1.428 70.289 68.868 -0.012 0.000 0.939 167 T HN 0.366 nan 8.240 nan 0.000 0.449 168 V N 4.001 123.918 119.914 0.006 0.000 2.409 168 V HA 0.311 4.431 4.120 0.001 0.000 0.291 168 V C -0.049 176.091 176.094 0.077 0.000 1.020 168 V CA -0.930 61.394 62.300 0.039 0.000 0.848 168 V CB 1.684 33.536 31.823 0.049 0.000 0.990 168 V HN 0.770 nan 8.190 nan 0.000 0.430 169 E N 3.710 123.953 120.200 0.072 0.000 1.893 169 E HA 0.289 4.639 4.350 0.001 0.000 0.269 169 E C 1.001 177.656 176.600 0.093 0.000 1.129 169 E CA -0.069 56.377 56.400 0.077 0.000 0.904 169 E CB 1.439 31.172 29.700 0.056 0.000 1.077 169 E HN 0.765 nan 8.360 nan 0.000 0.407 170 A N 2.664 125.549 122.820 0.109 0.000 2.119 170 A HA 0.249 4.570 4.320 0.001 0.000 0.217 170 A C 1.105 178.752 177.584 0.106 0.000 1.153 170 A CA 0.960 53.072 52.037 0.124 0.000 0.692 170 A CB -0.080 19.006 19.000 0.144 0.000 0.799 170 A HN 0.689 nan 8.150 nan 0.000 0.458 171 G N -1.569 107.274 108.800 0.072 0.000 2.539 171 G HA2 0.089 4.049 3.960 0.001 0.000 0.686 171 G HA3 0.089 4.049 3.960 0.001 0.000 0.686 171 G C -0.109 174.786 174.900 -0.008 0.000 1.258 171 G CA -0.267 44.858 45.100 0.042 0.000 0.846 171 G HN 0.704 nan 8.290 nan 0.000 0.647 172 N N -0.829 117.852 118.700 -0.032 0.000 2.753 172 N HA -0.240 4.501 4.740 0.001 0.000 0.251 172 N C 1.675 177.123 175.510 -0.103 0.000 1.097 172 N CA 2.739 55.733 53.050 -0.092 0.000 0.786 172 N CB -1.086 37.297 38.487 -0.174 0.000 1.137 172 N HN 2.672 nan 8.380 nan 0.000 0.566 173 G N -0.550 108.221 108.800 -0.047 0.000 2.213 173 G HA2 -0.308 3.653 3.960 0.001 0.000 0.236 173 G HA3 -0.308 3.653 3.960 0.001 0.000 0.236 173 G C -0.058 174.845 174.900 0.005 0.000 0.991 173 G CA 0.321 45.406 45.100 -0.026 0.000 0.629 173 G HN 0.405 nan 8.290 nan 0.000 0.517 174 L N 1.458 122.679 121.223 -0.004 0.000 2.367 174 L HA 0.683 5.023 4.340 0.001 0.000 0.275 174 L C 0.288 177.238 176.870 0.133 0.000 1.129 174 L CA 0.021 54.896 54.840 0.058 0.000 0.839 174 L CB 1.247 43.334 42.059 0.047 0.000 1.133 174 L HN 0.390 nan 8.230 nan 0.000 0.453 175 Q N 4.814 124.738 119.800 0.206 0.000 2.353 175 Q HA 0.571 4.911 4.340 0.001 0.000 0.268 175 Q C -1.872 174.306 176.000 0.297 0.000 1.045 175 Q CA -0.749 55.188 55.803 0.223 0.000 0.811 175 Q CB 1.543 30.413 28.738 0.220 0.000 1.305 175 Q HN 0.721 nan 8.270 nan 0.000 0.447 176 L N 2.823 124.178 121.223 0.220 0.000 2.341 176 L HA 0.473 4.814 4.340 0.001 0.000 0.278 176 L C -0.457 176.478 176.870 0.108 0.000 1.005 176 L CA -0.837 54.100 54.840 0.161 0.000 0.818 176 L CB 1.882 44.010 42.059 0.115 0.000 1.259 176 L HN 0.558 nan 8.230 nan 0.000 0.418 177 Q N 3.977 123.844 119.800 0.111 0.000 2.368 177 Q HA 0.473 4.814 4.340 0.001 0.000 0.263 177 Q C -1.599 174.406 176.000 0.007 0.000 1.009 177 Q CA -0.732 55.118 55.803 0.078 0.000 0.818 177 Q CB 1.724 30.572 28.738 0.184 0.000 1.239 177 Q HN 0.513 nan 8.270 nan 0.000 0.464 178 L N 2.590 123.779 121.223 -0.057 0.000 2.317 178 L HA 0.555 4.896 4.340 0.001 0.000 0.281 178 L C 0.067 176.984 176.870 0.078 0.000 1.024 178 L CA -0.202 54.622 54.840 -0.025 0.000 0.810 178 L CB 2.057 44.043 42.059 -0.121 0.000 1.240 178 L HN 0.424 nan 8.230 nan 0.000 0.427 179 T N 2.500 117.136 114.554 0.138 0.000 2.840 179 T HA 0.390 4.740 4.350 0.001 0.000 0.287 179 T C -0.663 174.122 174.700 0.142 0.000 0.991 179 T CA -0.739 61.460 62.100 0.165 0.000 0.964 179 T CB 1.294 70.205 68.868 0.071 0.000 0.954 179 T HN 0.416 nan 8.240 nan 0.000 0.438 180 K N 3.171 123.665 120.400 0.157 0.000 2.274 180 K HA 0.509 4.830 4.320 0.001 0.000 0.262 180 K C -0.862 175.702 176.600 -0.061 0.000 0.961 180 K CA -0.764 55.489 56.287 -0.056 0.000 0.833 180 K CB 0.810 33.088 32.500 -0.370 0.000 1.102 180 K HN 0.411 nan 8.250 nan 0.000 0.436 181 K N 2.784 123.147 120.400 -0.062 0.000 2.316 181 K HA 0.181 4.501 4.320 0.001 0.000 0.251 181 K C -0.330 176.247 176.600 -0.038 0.000 0.934 181 K CA -0.920 55.344 56.287 -0.037 0.000 0.802 181 K CB 1.415 33.906 32.500 -0.017 0.000 1.171 181 K HN 0.790 nan 8.250 nan 0.000 0.426 182 N N 1.970 120.650 118.700 -0.033 0.000 2.725 182 N HA -0.248 4.493 4.740 0.001 0.000 0.249 182 N C -0.414 175.068 175.510 -0.046 0.000 1.103 182 N CA 1.071 54.102 53.050 -0.031 0.000 0.707 182 N CB -1.227 37.251 38.487 -0.016 0.000 1.043 182 N HN 0.879 nan 8.380 nan 0.000 0.553 183 N N -1.239 117.416 118.700 -0.076 0.000 2.696 183 N HA -0.250 4.490 4.740 0.001 0.000 0.249 183 N C 0.025 175.487 175.510 -0.080 0.000 1.090 183 N CA 1.725 54.712 53.050 -0.105 0.000 0.716 183 N CB -0.835 37.604 38.487 -0.079 0.000 1.020 183 N HN 0.811 nan 8.380 nan 0.000 0.548 184 D N -1.848 118.517 120.400 -0.058 0.000 2.712 184 D HA 0.136 4.776 4.640 0.001 0.000 0.181 184 D C -0.467 175.868 176.300 0.058 0.000 1.434 184 D CA -0.107 53.901 54.000 0.014 0.000 1.446 184 D CB -0.358 40.458 40.800 0.026 0.000 1.609 184 D HN 0.108 nan 8.370 nan 0.000 0.340 185 L N 2.803 124.060 121.223 0.056 0.000 2.313 185 L HA 0.541 4.881 4.340 0.001 0.000 0.282 185 L C -1.058 175.705 176.870 -0.179 0.000 1.092 185 L CA -0.254 54.586 54.840 -0.001 0.000 0.831 185 L CB 1.172 43.260 42.059 0.048 0.000 1.159 185 L HN -0.053 nan 8.230 nan 0.000 0.442 186 V N 6.870 126.548 119.914 -0.394 0.000 2.495 186 V HA 0.482 4.602 4.120 0.001 0.000 0.298 186 V C 0.081 175.956 176.094 -0.365 0.000 1.031 186 V CA -0.554 61.476 62.300 -0.451 0.000 0.871 186 V CB 1.702 32.998 31.823 -0.878 0.000 0.988 186 V HN 0.597 nan 8.190 nan 0.000 0.432 187 I N 4.510 124.971 120.570 -0.183 0.000 2.378 187 I HA 0.451 4.622 4.170 0.001 0.000 0.291 187 I C -0.582 175.476 176.117 -0.099 0.000 0.992 187 I CA -0.793 60.425 61.300 -0.135 0.000 1.154 187 I CB 2.017 39.959 38.000 -0.097 0.000 1.315 187 I HN 0.273 nan 8.210 nan 0.000 0.448 188 V N 7.106 126.941 119.914 -0.131 0.000 2.394 188 V HA 0.415 4.535 4.120 0.001 0.000 0.282 188 V C 0.106 175.990 176.094 -0.350 0.000 1.031 188 V CA -0.633 61.545 62.300 -0.203 0.000 0.881 188 V CB 1.425 33.099 31.823 -0.247 0.000 0.982 188 V HN 0.668 nan 8.190 nan 0.000 0.451 189 R N 3.968 124.311 120.500 -0.263 0.000 2.295 189 R HA 0.542 4.882 4.340 0.001 0.000 0.324 189 R C -1.269 174.812 176.300 -0.366 0.000 0.968 189 R CA -0.404 55.521 56.100 -0.292 0.000 0.837 189 R CB 1.325 31.605 30.300 -0.033 0.000 1.133 189 R HN 0.491 nan 8.270 nan 0.000 0.450 190 F N 3.034 122.823 119.950 -0.269 0.000 2.396 190 F HA 0.405 4.933 4.527 0.001 0.000 0.343 190 F C 0.206 175.681 175.800 -0.543 0.000 1.104 190 F CA 0.011 57.906 58.000 -0.175 0.000 1.161 190 F CB 0.475 39.493 39.000 0.029 0.000 1.146 190 F HN 0.336 nan 8.300 nan 0.000 0.522 191 F N -0.238 119.900 119.950 0.313 0.000 2.824 191 F HA 0.764 5.291 4.527 0.001 0.000 0.330 191 F C 0.682 176.576 175.800 0.156 0.000 1.175 191 F CA -0.555 57.562 58.000 0.195 0.000 0.974 191 F CB 0.926 40.002 39.000 0.125 0.000 1.430 191 F HN 0.698 nan 8.300 nan 0.000 0.507 192 G N 0.558 109.567 108.800 0.349 0.000 2.632 192 G HA2 0.143 4.104 3.960 0.001 0.000 0.224 192 G HA3 0.143 4.104 3.960 0.001 0.000 0.224 192 G C -1.133 173.845 174.900 0.128 0.000 1.341 192 G CA -0.406 44.806 45.100 0.187 0.000 0.880 192 G HN 0.997 nan 8.290 nan 0.000 0.566 193 S N -1.418 114.318 115.700 0.060 0.000 2.592 193 S HA 0.566 5.036 4.470 0.001 0.000 0.275 193 S C -0.329 174.239 174.600 -0.053 0.000 1.169 193 S CA -0.198 58.015 58.200 0.021 0.000 0.958 193 S CB 2.000 65.213 63.200 0.022 0.000 1.095 193 S HN 1.265 nan 8.310 nan 0.000 0.471 194 V N 3.246 123.093 119.914 -0.112 0.000 2.532 194 V HA 0.891 5.012 4.120 0.001 0.000 0.295 194 V C 0.153 176.086 176.094 -0.268 0.000 1.041 194 V CA -0.345 61.801 62.300 -0.255 0.000 0.926 194 V CB 1.603 33.134 31.823 -0.486 0.000 0.992 194 V HN 1.039 nan 8.190 nan 0.000 0.457 195 S N 1.917 117.445 115.700 -0.287 0.000 2.596 195 S HA 0.523 4.994 4.470 0.001 0.000 0.270 195 S C -0.523 173.920 174.600 -0.262 0.000 1.155 195 S CA -0.826 57.221 58.200 -0.256 0.000 0.827 195 S CB 1.199 64.301 63.200 -0.163 0.000 1.130 195 S HN 0.862 nan 8.310 nan 0.000 0.467 196 N N -0.611 117.951 118.700 -0.231 0.000 2.696 196 N HA -0.179 4.561 4.740 0.001 0.000 0.256 196 N C -1.117 174.267 175.510 -0.210 0.000 1.031 196 N CA 0.895 53.843 53.050 -0.170 0.000 0.730 196 N CB -1.384 37.064 38.487 -0.064 0.000 0.894 196 N HN 0.760 nan 8.380 nan 0.000 0.544 197 I N -0.254 120.046 120.570 -0.451 0.000 2.802 197 I HA 0.319 4.489 4.170 0.001 0.000 0.298 197 I C -1.177 174.398 176.117 -0.903 0.000 1.176 197 I CA -0.392 60.541 61.300 -0.613 0.000 1.025 197 I CB 1.927 39.454 38.000 -0.788 0.000 1.243 197 I HN 0.070 nan 8.210 nan 0.000 0.424 198 Q N 4.691 123.680 119.800 -1.351 0.000 2.348 198 Q HA 0.438 4.779 4.340 0.001 0.000 0.271 198 Q C -1.017 174.662 176.000 -0.535 0.000 1.067 198 Q CA -1.206 53.906 55.803 -1.151 0.000 0.839 198 Q CB 2.101 29.726 28.738 -1.856 0.000 1.354 198 Q HN 0.565 nan 8.270 nan 0.000 0.447 199 K N -0.295 119.973 120.400 -0.220 0.000 2.511 199 K HA 0.115 4.435 4.320 0.001 0.000 0.280 199 K C 0.638 176.987 176.600 -0.420 0.000 1.008 199 K CA 0.917 57.094 56.287 -0.183 0.000 1.050 199 K CB -0.073 32.419 32.500 -0.013 0.000 0.889 199 K HN 0.848 nan 8.250 nan 0.000 0.484 200 G N 2.311 110.520 108.800 -0.985 0.000 2.217 200 G HA2 -0.229 3.731 3.960 0.001 0.000 0.246 200 G HA3 -0.229 3.731 3.960 0.001 0.000 0.246 200 G C -0.602 174.161 174.900 -0.229 0.000 0.990 200 G CA -0.073 44.459 45.100 -0.947 0.000 0.627 200 G HN 0.642 nan 8.290 nan 0.000 0.522 201 W N 1.882 122.991 121.300 -0.319 0.000 2.218 201 W HA 0.637 5.298 4.660 0.001 0.000 0.326 201 W C 0.366 176.794 176.519 -0.152 0.000 1.276 201 W CA -1.181 56.061 57.345 -0.171 0.000 1.210 201 W CB 0.147 29.534 29.460 -0.121 0.000 1.143 201 W HN 0.027 nan 8.180 nan 0.000 0.563 202 N N 2.771 121.522 118.700 0.085 0.000 2.530 202 N HA 0.184 4.925 4.740 0.001 0.000 0.273 202 N C 0.349 175.915 175.510 0.093 0.000 1.173 202 N CA -0.137 52.939 53.050 0.042 0.000 0.967 202 N CB 0.441 38.937 38.487 0.014 0.000 1.109 202 N HN 0.116 nan 8.380 nan 0.000 0.453 203 M N 0.337 119.986 119.600 0.083 0.000 2.240 203 M HA 0.059 4.540 4.480 0.001 0.000 0.333 203 M C 1.281 177.649 176.300 0.113 0.000 1.110 203 M CA -0.055 55.299 55.300 0.090 0.000 1.173 203 M CB 0.434 33.085 32.600 0.086 0.000 1.458 203 M HN 0.595 nan 8.290 nan 0.000 0.458 204 S N -0.223 115.529 115.700 0.087 0.000 2.593 204 S HA 0.179 4.649 4.470 0.001 0.000 0.217 204 S C 0.751 175.413 174.600 0.103 0.000 0.966 204 S CA 0.053 58.303 58.200 0.083 0.000 0.914 204 S CB -0.250 62.973 63.200 0.037 0.000 0.776 204 S HN 0.875 nan 8.310 nan 0.000 0.523 205 G N 0.939 109.819 108.800 0.134 0.000 3.134 205 G HA2 0.490 4.450 3.960 0.001 0.000 0.158 205 G HA3 0.490 4.450 3.960 0.001 0.000 0.158 205 G C -0.675 174.351 174.900 0.209 0.000 1.334 205 G CA -0.501 44.676 45.100 0.129 0.000 1.001 205 G HN 0.299 nan 8.290 nan 0.000 0.600 206 T N 1.076 115.739 114.554 0.183 0.000 2.884 206 T HA 0.262 4.612 4.350 0.001 0.000 0.298 206 T C -0.726 174.193 174.700 0.365 0.000 0.998 206 T CA -0.026 62.198 62.100 0.207 0.000 1.124 206 T CB 0.677 69.618 68.868 0.121 0.000 0.931 206 T HN 0.251 nan 8.240 nan 0.000 0.531 207 W N 2.061 123.384 121.300 0.038 0.000 2.215 207 W HA 0.387 5.048 4.660 0.001 0.000 0.342 207 W C -0.097 176.455 176.519 0.055 0.000 1.237 207 W CA -1.273 56.102 57.345 0.051 0.000 1.283 207 W CB 0.005 29.494 29.460 0.049 0.000 1.131 207 W HN 0.270 nan 8.180 nan 0.000 0.606 208 V N 3.854 123.914 119.914 0.244 0.000 2.529 208 V HA -0.103 4.018 4.120 0.001 0.000 0.292 208 V C 0.265 176.491 176.094 0.220 0.000 1.028 208 V CA -0.312 62.096 62.300 0.179 0.000 1.074 208 V CB -0.345 31.569 31.823 0.152 0.000 0.958 208 V HN 0.305 nan 8.190 nan 0.000 0.481 209 D N 3.449 123.962 120.400 0.188 0.000 2.478 209 D HA -0.005 4.636 4.640 0.001 0.000 0.234 209 D C 1.229 177.689 176.300 0.266 0.000 1.154 209 D CA 0.161 54.289 54.000 0.213 0.000 0.874 209 D CB 0.417 41.338 40.800 0.201 0.000 1.198 209 D HN 0.487 nan 8.370 nan 0.000 0.455 210 R N 2.561 123.187 120.500 0.210 0.000 2.113 210 R HA -0.175 4.166 4.340 0.001 0.000 0.244 210 R C -0.908 175.501 176.300 0.181 0.000 1.142 210 R CA 1.543 57.751 56.100 0.180 0.000 0.953 210 R CB -0.830 29.549 30.300 0.131 0.000 0.860 210 R HN 0.368 nan 8.270 nan 0.000 0.438 211 P HA -0.114 nan 4.420 nan 0.000 0.225 211 P C 0.228 177.498 177.300 -0.051 0.000 1.148 211 P CA 1.269 64.406 63.100 0.061 0.000 0.779 211 P CB 0.030 31.755 31.700 0.042 0.000 0.780 212 F N -1.514 118.505 119.950 0.116 0.000 2.695 212 F HA 0.185 4.712 4.527 0.001 0.000 0.303 212 F C 1.228 177.164 175.800 0.227 0.000 1.091 212 F CA -0.371 57.726 58.000 0.161 0.000 1.300 212 F CB 0.077 39.172 39.000 0.157 0.000 1.071 212 F HN -0.382 nan 8.300 nan 0.000 0.578 213 R N 2.714 123.395 120.500 0.302 0.000 2.489 213 R HA 0.142 4.482 4.340 0.001 0.000 0.287 213 R C -2.363 174.055 176.300 0.197 0.000 1.053 213 R CA -1.459 54.769 56.100 0.213 0.000 1.036 213 R CB -0.253 30.141 30.300 0.157 0.000 0.966 213 R HN -0.069 nan 8.270 nan 0.000 0.432 214 P HA 0.078 nan 4.420 nan 0.000 0.279 214 P C -0.232 177.121 177.300 0.089 0.000 1.252 214 P CA -0.209 62.979 63.100 0.147 0.000 0.811 214 P CB 1.238 32.940 31.700 0.003 0.000 1.035 215 A N 1.839 124.716 122.820 0.095 0.000 1.972 215 A HA 0.204 4.524 4.320 0.001 0.000 0.219 215 A C 1.196 178.807 177.584 0.045 0.000 1.169 215 A CA 1.724 53.800 52.037 0.065 0.000 0.635 215 A CB -0.858 18.180 19.000 0.062 0.000 0.810 215 A HN 0.762 nan 8.150 nan 0.000 0.446 216 A N -1.615 121.230 122.820 0.041 0.000 2.469 216 A HA 0.583 4.903 4.320 0.001 0.000 0.299 216 A C -0.208 177.370 177.584 -0.010 0.000 1.098 216 A CA -0.249 51.800 52.037 0.020 0.000 0.737 216 A CB 0.798 19.814 19.000 0.026 0.000 1.312 216 A HN 0.915 nan 8.150 nan 0.000 0.414 217 V N 1.738 121.643 119.914 -0.016 0.000 2.617 217 V HA 0.182 4.303 4.120 0.001 0.000 0.304 217 V C -0.604 175.455 176.094 -0.058 0.000 1.040 217 V CA 0.604 62.884 62.300 -0.034 0.000 1.149 217 V CB 0.599 32.420 31.823 -0.004 0.000 0.914 217 V HN 0.762 nan 8.190 nan 0.000 0.487 218 Q N 4.948 124.681 119.800 -0.112 0.000 2.333 218 Q HA 0.433 4.774 4.340 0.001 0.000 0.268 218 Q C -0.580 175.381 176.000 -0.065 0.000 1.007 218 Q CA -0.226 55.495 55.803 -0.136 0.000 0.810 218 Q CB 1.888 30.419 28.738 -0.344 0.000 1.264 218 Q HN 0.785 nan 8.270 nan 0.000 0.452 219 S N 3.382 119.055 115.700 -0.044 0.000 2.430 219 S HA 0.492 4.963 4.470 0.001 0.000 0.289 219 S C 0.066 174.660 174.600 -0.010 0.000 1.143 219 S CA -0.508 57.690 58.200 -0.004 0.000 1.067 219 S CB 0.330 63.381 63.200 -0.249 0.000 0.964 219 S HN 0.356 nan 8.310 nan 0.000 0.485 220 L N 3.691 124.985 121.223 0.118 0.000 2.305 220 L HA 0.507 4.847 4.340 0.001 0.000 0.284 220 L C -0.462 176.480 176.870 0.120 0.000 1.013 220 L CA -0.967 53.958 54.840 0.143 0.000 0.819 220 L CB 1.480 43.696 42.059 0.260 0.000 1.227 220 L HN 0.299 nan 8.230 nan 0.000 0.417 221 V N 2.440 122.343 119.914 -0.018 0.000 2.530 221 V HA 0.606 4.726 4.120 0.001 0.000 0.282 221 V C 0.747 176.640 176.094 -0.336 0.000 1.048 221 V CA -0.128 62.043 62.300 -0.214 0.000 0.997 221 V CB 1.193 32.908 31.823 -0.181 0.000 0.987 221 V HN 0.918 nan 8.190 nan 0.000 0.477 222 G N 2.528 110.666 108.800 -1.102 0.000 2.714 222 G HA2 0.585 4.545 3.960 0.001 0.000 0.292 222 G HA3 0.585 4.545 3.960 0.001 0.000 0.292 222 G C -1.493 172.786 174.900 -1.035 0.000 1.308 222 G CA -0.455 43.848 45.100 -1.327 0.000 0.964 222 G HN 0.727 nan 8.290 nan 0.000 0.484 223 H N -0.430 118.316 119.070 -0.540 0.000 2.768 223 H HA 0.489 5.045 4.556 0.000 0.000 0.371 223 H C -1.267 174.002 175.328 -0.098 0.000 1.151 223 H CA -0.611 55.279 56.048 -0.264 0.000 1.165 223 H CB 1.957 31.652 29.762 -0.111 0.000 1.722 223 H HN 0.189 nan 8.280 nan 0.000 0.543 224 F N 2.206 121.839 119.950 -0.529 0.000 2.404 224 F HA 0.339 4.866 4.527 0.001 0.000 0.358 224 F C 0.938 176.500 175.800 -0.397 0.000 1.120 224 F CA -0.389 57.437 58.000 -0.291 0.000 1.144 224 F CB 0.864 39.767 39.000 -0.162 0.000 1.133 224 F HN 0.531 nan 8.300 nan 0.000 0.495 225 A N 2.718 125.597 122.820 0.098 0.000 2.546 225 A HA 0.422 4.743 4.320 0.001 0.000 0.243 225 A C 1.320 178.980 177.584 0.127 0.000 1.063 225 A CA 0.527 52.654 52.037 0.151 0.000 0.757 225 A CB -0.677 18.418 19.000 0.159 0.000 0.991 225 A HN 1.585 nan 8.150 nan 0.000 0.503 226 G N 2.120 111.020 108.800 0.168 0.000 2.162 226 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 226 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 226 G C 0.322 175.289 174.900 0.113 0.000 0.976 226 G CA 0.769 45.945 45.100 0.127 0.000 0.655 226 G HN 0.973 nan 8.290 nan 0.000 0.533 227 R N -0.539 120.036 120.500 0.125 0.000 2.919 227 R HA 0.537 4.877 4.340 0.001 0.000 0.260 227 R C 0.007 176.432 176.300 0.208 0.000 1.067 227 R CA -0.272 55.890 56.100 0.103 0.000 1.003 227 R CB 0.716 31.046 30.300 0.049 0.000 1.192 227 R HN 0.164 nan 8.270 nan 0.000 0.488 228 D N -1.009 119.497 120.400 0.176 0.000 2.388 228 D HA -0.012 4.628 4.640 0.001 0.000 0.221 228 D C 0.041 176.473 176.300 0.221 0.000 1.133 228 D CA -0.178 53.957 54.000 0.225 0.000 0.831 228 D CB 0.177 41.055 40.800 0.130 0.000 0.962 228 D HN 0.469 nan 8.370 nan 0.000 0.502 229 T N -2.221 112.457 114.554 0.208 0.000 2.952 229 T HA 0.697 5.047 4.350 0.001 0.000 0.286 229 T C 0.184 175.060 174.700 0.293 0.000 1.024 229 T CA -0.686 61.568 62.100 0.256 0.000 1.029 229 T CB 1.911 70.943 68.868 0.273 0.000 1.094 229 T HN 0.151 nan 8.240 nan 0.000 0.515 230 S N 0.354 116.208 115.700 0.257 0.000 2.685 230 S HA 0.896 5.366 4.470 0.001 0.000 0.282 230 S C -1.124 173.486 174.600 0.018 0.000 1.159 230 S CA -1.102 57.098 58.200 -0.001 0.000 0.833 230 S CB 1.381 64.565 63.200 -0.027 0.000 1.151 230 S HN 1.169 nan 8.310 nan 0.000 0.485 231 F N -1.355 118.372 119.950 -0.371 0.000 2.664 231 F HA 0.917 5.444 4.527 0.000 0.000 0.317 231 F C -0.820 174.765 175.800 -0.358 0.000 1.108 231 F CA -1.102 56.631 58.000 -0.446 0.000 0.957 231 F CB 0.782 39.333 39.000 -0.748 0.000 1.365 231 F HN 1.051 nan 8.300 nan 0.000 0.475 232 H N 0.252 119.107 119.070 -0.358 0.000 2.928 232 H HA 0.804 5.360 4.556 0.001 0.000 0.371 232 H C -1.402 173.853 175.328 -0.122 0.000 1.186 232 H CA -1.142 54.733 56.048 -0.289 0.000 1.134 232 H CB 2.022 31.669 29.762 -0.191 0.000 1.824 232 H HN 0.967 nan 8.280 nan 0.000 0.554 233 I N -0.633 120.005 120.570 0.112 0.000 2.693 233 I HA 0.556 4.727 4.170 0.001 0.000 0.303 233 I C -1.113 175.186 176.117 0.302 0.000 1.025 233 I CA -1.029 60.363 61.300 0.153 0.000 1.086 233 I CB 2.239 40.400 38.000 0.269 0.000 1.268 233 I HN 0.432 nan 8.210 nan 0.000 0.440 234 D N 5.321 125.894 120.400 0.288 0.000 2.280 234 D HA 0.486 5.127 4.640 0.001 0.000 0.236 234 D C -0.324 176.032 176.300 0.093 0.000 1.082 234 D CA 0.056 54.191 54.000 0.225 0.000 0.834 234 D CB 2.046 43.027 40.800 0.300 0.000 1.100 234 D HN 0.469 nan 8.370 nan 0.000 0.486 235 I N 3.149 123.720 120.570 0.001 0.000 2.322 235 I HA 0.090 4.260 4.170 0.001 0.000 0.292 235 I C 0.532 176.590 176.117 -0.099 0.000 1.060 235 I CA -0.525 60.727 61.300 -0.079 0.000 1.309 235 I CB 0.250 38.143 38.000 -0.178 0.000 1.415 235 I HN 0.045 nan 8.210 nan 0.000 0.492 236 N N 8.353 126.996 118.700 -0.096 0.000 2.483 236 N HA 0.187 4.927 4.740 0.001 0.000 0.269 236 N C -1.730 173.741 175.510 -0.064 0.000 1.209 236 N CA -1.459 51.544 53.050 -0.078 0.000 0.969 236 N CB 0.829 39.254 38.487 -0.103 0.000 1.173 236 N HN 0.238 nan 8.380 nan 0.000 0.475 237 P HA -0.129 nan 4.420 nan 0.000 0.218 237 P C 0.747 178.069 177.300 0.037 0.000 1.146 237 P CA 1.222 64.329 63.100 0.012 0.000 0.813 237 P CB 0.121 31.836 31.700 0.025 0.000 0.778 238 N N -1.196 117.515 118.700 0.018 0.000 2.461 238 N HA 0.023 4.764 4.740 0.001 0.000 0.188 238 N C 1.316 176.898 175.510 0.120 0.000 1.134 238 N CA 1.083 54.187 53.050 0.090 0.000 0.878 238 N CB -0.948 37.618 38.487 0.131 0.000 0.972 238 N HN 0.209 nan 8.380 nan 0.000 0.456 239 G N -0.542 108.253 108.800 -0.008 0.000 2.213 239 G HA2 -0.299 3.661 3.960 0.001 0.000 0.236 239 G HA3 -0.299 3.661 3.960 0.001 0.000 0.236 239 G C 0.154 174.867 174.900 -0.312 0.000 0.991 239 G CA 0.355 45.467 45.100 0.020 0.000 0.629 239 G HN 0.874 nan 8.290 nan 0.000 0.517 240 S N -0.023 115.137 115.700 -0.900 0.000 2.584 240 S HA 0.668 5.139 4.470 0.001 0.000 0.270 240 S C 0.128 174.402 174.600 -0.543 0.000 1.346 240 S CA -0.108 57.261 58.200 -1.384 0.000 1.018 240 S CB 1.549 63.786 63.200 -1.604 0.000 0.899 240 S HN 0.707 nan 8.310 nan 0.000 0.542 241 I N 1.476 121.819 120.570 -0.379 0.000 2.447 241 I HA 0.284 4.454 4.170 0.001 0.000 0.287 241 I C -0.410 175.679 176.117 -0.047 0.000 1.023 241 I CA -0.438 60.797 61.300 -0.108 0.000 1.083 241 I CB 2.218 40.223 38.000 0.009 0.000 1.245 241 I HN 0.630 nan 8.210 nan 0.000 0.434 242 T N 5.103 119.657 114.554 0.000 0.000 2.795 242 T HA 0.169 4.519 4.350 0.001 0.000 0.282 242 T C -0.560 174.092 174.700 -0.080 0.000 0.980 242 T CA -0.343 61.726 62.100 -0.051 0.000 1.012 242 T CB 1.155 70.002 68.868 -0.035 0.000 0.936 242 T HN 0.443 nan 8.240 nan 0.000 0.457 243 W N 3.942 125.037 121.300 -0.341 0.000 2.356 243 W HA 0.221 4.881 4.660 0.000 0.000 0.311 243 W C -1.190 174.968 176.519 -0.602 0.000 1.328 243 W CA -0.844 56.301 57.345 -0.333 0.000 1.251 243 W CB 0.488 29.792 29.460 -0.259 0.000 1.280 243 W HN 0.877 nan 8.180 nan 0.000 0.524 244 W N 4.771 125.540 121.300 -0.886 0.000 2.407 244 W HA 0.268 4.928 4.660 0.000 0.000 0.370 244 W C 0.988 176.957 176.519 -0.916 0.000 0.928 244 W CA -0.495 56.332 57.345 -0.862 0.000 2.005 244 W CB 0.341 29.155 29.460 -1.076 0.000 1.171 244 W HN 0.394 nan 8.180 nan 0.000 0.572 245 G N 0.735 108.771 108.800 -1.273 0.000 2.563 245 G HA2 0.524 4.484 3.960 0.001 0.000 0.283 245 G HA3 0.524 4.484 3.960 0.001 0.000 0.283 245 G C 0.102 175.011 174.900 0.016 0.000 1.309 245 G CA -0.296 44.505 45.100 -0.498 0.000 1.022 245 G HN 0.122 nan 8.290 nan 0.000 0.501 246 A N -0.481 122.474 122.820 0.225 0.000 2.327 246 A HA 0.428 4.748 4.320 0.001 0.000 0.255 246 A C 0.530 178.261 177.584 0.245 0.000 1.099 246 A CA -0.496 51.654 52.037 0.187 0.000 0.801 246 A CB 0.005 19.079 19.000 0.124 0.000 1.062 246 A HN 0.597 nan 8.150 nan 0.000 0.496 247 N N 0.245 118.973 118.700 0.046 0.000 2.458 247 N HA 0.247 4.988 4.740 0.001 0.000 0.258 247 N C -0.568 174.868 175.510 -0.122 0.000 1.219 247 N CA 0.283 53.271 53.050 -0.104 0.000 0.902 247 N CB 0.297 38.675 38.487 -0.182 0.000 1.076 247 N HN 0.372 nan 8.380 nan 0.000 0.455 248 I N 1.676 122.100 120.570 -0.244 0.000 2.404 248 I HA 0.174 4.344 4.170 0.001 0.000 0.293 248 I C 0.664 176.627 176.117 -0.256 0.000 0.992 248 I CA -0.938 60.207 61.300 -0.258 0.000 1.149 248 I CB 1.204 38.997 38.000 -0.346 0.000 1.315 248 I HN 0.524 nan 8.210 nan 0.000 0.446 249 D N 6.437 126.720 120.400 -0.195 0.000 2.376 249 D HA 0.073 4.713 4.640 0.001 0.000 0.281 249 D C 0.987 177.200 176.300 -0.145 0.000 1.215 249 D CA -0.200 53.707 54.000 -0.155 0.000 1.062 249 D CB 0.403 41.132 40.800 -0.117 0.000 1.124 249 D HN 0.583 nan 8.370 nan 0.000 0.550 250 K N -1.636 118.700 120.400 -0.107 0.000 2.439 250 K HA 0.014 4.335 4.320 0.001 0.000 0.197 250 K C -0.066 176.479 176.600 -0.092 0.000 1.041 250 K CA 0.399 56.632 56.287 -0.090 0.000 0.970 250 K CB -0.436 32.026 32.500 -0.063 0.000 0.773 250 K HN 0.217 nan 8.250 nan 0.000 0.479 251 T N 4.367 118.860 114.554 -0.103 0.000 2.729 251 T HA 0.244 4.594 4.350 0.001 0.000 0.296 251 T C -2.552 172.078 174.700 -0.117 0.000 0.928 251 T CA -1.533 60.509 62.100 -0.096 0.000 1.045 251 T CB 1.317 70.132 68.868 -0.090 0.000 0.902 251 T HN 0.094 nan 8.240 nan 0.000 0.500 252 P HA 0.297 nan 4.420 nan 0.000 0.268 252 P C -0.637 176.608 177.300 -0.092 0.000 1.205 252 P CA -0.246 62.796 63.100 -0.098 0.000 0.771 252 P CB 0.419 32.082 31.700 -0.062 0.000 0.858 253 I N 1.391 121.901 120.570 -0.100 0.000 2.436 253 I HA 0.479 4.650 4.170 0.001 0.000 0.289 253 I C 0.292 176.463 176.117 0.090 0.000 1.010 253 I CA -1.267 59.993 61.300 -0.068 0.000 1.098 253 I CB 1.946 39.770 38.000 -0.293 0.000 1.266 253 I HN 0.265 nan 8.210 nan 0.000 0.434 254 A N 4.186 127.079 122.820 0.122 0.000 2.488 254 A HA 0.484 4.805 4.320 0.001 0.000 0.249 254 A C 0.348 178.069 177.584 0.228 0.000 1.083 254 A CA 0.005 52.134 52.037 0.154 0.000 0.768 254 A CB -0.206 18.876 19.000 0.136 0.000 1.017 254 A HN 0.747 nan 8.150 nan 0.000 0.496 255 T N 1.760 116.411 114.554 0.163 0.000 2.779 255 T HA 0.801 5.152 4.350 0.001 0.000 0.280 255 T C -0.260 174.538 174.700 0.164 0.000 0.987 255 T CA -0.965 61.206 62.100 0.118 0.000 0.966 255 T CB 1.354 70.154 68.868 -0.112 0.000 0.933 255 T HN 0.668 nan 8.240 nan 0.000 0.442 256 R N 1.032 121.641 120.500 0.181 0.000 2.817 256 R HA 0.918 5.259 4.340 0.001 0.000 0.268 256 R C -0.068 176.344 176.300 0.188 0.000 1.027 256 R CA -0.499 55.663 56.100 0.104 0.000 0.928 256 R CB 1.826 32.171 30.300 0.074 0.000 1.228 256 R HN 1.323 nan 8.270 nan 0.000 0.469 257 G N 1.013 109.867 108.800 0.091 0.000 2.375 257 G HA2 -0.076 3.885 3.960 0.001 0.000 0.663 257 G HA3 -0.076 3.885 3.960 0.001 0.000 0.663 257 G C -1.717 173.183 174.900 0.000 0.000 1.391 257 G CA -1.027 44.130 45.100 0.095 0.000 0.949 257 G HN 0.370 nan 8.290 nan 0.000 0.646 258 N N -0.301 118.364 118.700 -0.058 0.000 2.399 258 N HA 0.773 5.513 4.740 0.001 0.000 0.295 258 N C 0.358 175.803 175.510 -0.108 0.000 1.048 258 N CA 0.484 53.455 53.050 -0.132 0.000 0.886 258 N CB 1.976 40.407 38.487 -0.093 0.000 1.185 258 N HN 1.114 nan 8.380 nan 0.000 0.487 259 G N -0.700 108.004 108.800 -0.161 0.000 2.571 259 G HA2 0.570 4.530 3.960 0.001 0.000 0.304 259 G HA3 0.570 4.530 3.960 0.001 0.000 0.304 259 G C -1.082 173.779 174.900 -0.066 0.000 1.314 259 G CA -0.567 44.486 45.100 -0.078 0.000 0.975 259 G HN 0.495 nan 8.290 nan 0.000 0.485 260 S N -0.302 115.366 115.700 -0.054 0.000 2.542 260 S HA 0.877 5.347 4.470 0.001 0.000 0.293 260 S C -0.901 173.668 174.600 -0.051 0.000 1.089 260 S CA -0.808 57.323 58.200 -0.115 0.000 0.961 260 S CB 1.616 64.697 63.200 -0.198 0.000 1.062 260 S HN 1.530 nan 8.310 nan 0.000 0.483 261 Y N -0.906 119.263 120.300 -0.219 0.000 2.638 261 Y HA 0.827 5.378 4.550 0.001 0.000 0.335 261 Y C -1.974 173.790 175.900 -0.228 0.000 1.155 261 Y CA -1.922 56.043 58.100 -0.225 0.000 1.046 261 Y CB 0.585 39.003 38.460 -0.069 0.000 1.303 261 Y HN 0.502 nan 8.280 nan 0.000 0.460 262 F N 2.315 122.363 119.950 0.162 0.000 2.408 262 F HA 0.490 5.018 4.527 0.001 0.000 0.344 262 F C 1.064 176.979 175.800 0.192 0.000 1.112 262 F CA -1.052 56.991 58.000 0.071 0.000 1.096 262 F CB 1.338 40.367 39.000 0.049 0.000 1.129 262 F HN 0.604 nan 8.300 nan 0.000 0.486 263 I N 1.350 122.105 120.570 0.308 0.000 2.286 263 I HA -0.147 4.024 4.170 0.001 0.000 0.245 263 I C 1.124 177.343 176.117 0.171 0.000 1.104 263 I CA 1.125 62.575 61.300 0.251 0.000 1.397 263 I CB -0.157 37.921 38.000 0.130 0.000 1.072 263 I HN 0.478 nan 8.210 nan 0.000 0.417 264 K N 0.000 120.470 120.400 0.117 0.000 2.780 264 K HA 0.000 4.320 4.320 0.001 0.000 0.191 264 K CA 0.000 56.310 56.287 0.038 0.000 0.838 264 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543