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 3isz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEKVVSLAQ DLIRRPSISP NDEGCQQIIA ERLEKLGFQI EWMPFNDTLN DATA SEQUENCE LWAKHGTSEP VIAFAGHTDV VPTGDENQWS SPPFSAEIID GMLYGRGAAD DATA SEQUENCE MKGSLAAMIV AAEEYVKANP NHKGTIALLI TSDEEATAKD GTIHVVETLM DATA SEQUENCE ARDEKITYCM VGEPSSAKNL GDVVKNGRRG SITGNLYIQG IXXXXXXXHL DATA SEQUENCE AENPIHKAAL FLQELTTYQW DKGNEFFPPT SLQIANIHAG TGSNNVIPAE DATA SEQUENCE LYIQFNLRYC TEVTDEIIKQ KVAEMLEKHN LKYRIEWNLS GKPFLTKPGK DATA SEQUENCE LLDSITSAIE ETIGITPKAE TGGGTSDGRF IALMGAEVVE FGPLNSTIHK DATA SEQUENCE VNECVSVEDL GKCGEIYHKM LVNLLD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.034 0.000 1.302 2 K N 1.087 121.479 120.400 -0.014 0.000 1.991 2 K HA -0.152 4.160 4.320 -0.015 0.000 0.212 2 K C 1.215 177.811 176.600 -0.006 0.000 1.049 2 K CA 2.162 58.444 56.287 -0.009 0.000 0.932 2 K CB 0.053 32.548 32.500 -0.009 0.000 0.717 2 K HN 0.315 nan 8.250 nan 0.000 0.441 3 E N 0.857 121.053 120.200 -0.006 0.000 2.153 3 E HA -0.162 4.179 4.350 -0.015 0.000 0.194 3 E C 1.919 178.517 176.600 -0.004 0.000 0.988 3 E CA 1.151 57.548 56.400 -0.004 0.000 0.811 3 E CB -0.004 29.694 29.700 -0.003 0.000 0.746 3 E HN 0.336 nan 8.360 nan 0.000 0.466 4 K N 0.357 120.753 120.400 -0.007 0.000 2.026 4 K HA -0.081 4.230 4.320 -0.015 0.000 0.208 4 K C 2.242 178.837 176.600 -0.009 0.000 1.048 4 K CA 1.128 57.410 56.287 -0.008 0.000 0.929 4 K CB -0.111 32.383 32.500 -0.010 0.000 0.713 4 K HN -0.064 nan 8.250 nan 0.000 0.439 5 V N 0.922 120.832 119.914 -0.007 0.000 2.287 5 V HA -0.237 3.874 4.120 -0.015 0.000 0.248 5 V C 2.247 178.338 176.094 -0.005 0.000 1.053 5 V CA 1.587 63.883 62.300 -0.005 0.000 1.027 5 V CB -0.357 31.468 31.823 0.003 0.000 0.646 5 V HN 0.099 nan 8.190 nan 0.000 0.447 6 V N -0.274 119.638 119.914 -0.002 0.000 2.358 6 V HA -0.236 3.875 4.120 -0.015 0.000 0.246 6 V C 2.686 178.783 176.094 0.004 0.000 1.047 6 V CA 2.304 64.605 62.300 0.001 0.000 1.035 6 V CB -0.619 31.206 31.823 0.002 0.000 0.658 6 V HN 0.640 nan 8.190 nan 0.000 0.452 7 S N -0.137 115.564 115.700 0.002 0.000 2.382 7 S HA -0.171 4.290 4.470 -0.015 0.000 0.228 7 S C 1.942 176.543 174.600 0.001 0.000 1.027 7 S CA 1.779 59.980 58.200 0.003 0.000 0.991 7 S CB -0.293 62.907 63.200 0.001 0.000 0.823 7 S HN 0.408 nan 8.310 nan 0.000 0.469 8 L N 1.869 123.089 121.223 -0.005 0.000 2.109 8 L HA 0.288 4.619 4.340 -0.015 0.000 0.207 8 L C 2.510 179.377 176.870 -0.005 0.000 1.086 8 L CA 1.928 56.762 54.840 -0.010 0.000 0.760 8 L CB -1.487 40.558 42.059 -0.023 0.000 0.910 8 L HN 0.320 nan 8.230 nan 0.000 0.437 9 A N -0.883 121.936 122.820 -0.003 0.000 1.908 9 A HA -0.263 4.048 4.320 -0.015 0.000 0.218 9 A C 2.184 179.779 177.584 0.018 0.000 1.181 9 A CA 1.937 53.976 52.037 0.004 0.000 0.627 9 A CB -0.559 18.443 19.000 0.002 0.000 0.818 9 A HN 0.666 nan 8.150 nan 0.000 0.445 10 Q N -0.755 119.057 119.800 0.020 0.000 2.079 10 Q HA -0.182 4.149 4.340 -0.015 0.000 0.200 10 Q C 1.655 177.674 176.000 0.031 0.000 0.974 10 Q CA 1.411 57.233 55.803 0.031 0.000 0.840 10 Q CB -0.276 28.480 28.738 0.029 0.000 0.898 10 Q HN 0.608 nan 8.270 nan 0.000 0.430 11 D N 0.809 121.220 120.400 0.019 0.000 2.116 11 D HA -0.165 4.466 4.640 -0.015 0.000 0.193 11 D C 1.856 178.167 176.300 0.018 0.000 0.998 11 D CA 1.134 55.143 54.000 0.015 0.000 0.836 11 D CB -0.153 40.650 40.800 0.006 0.000 0.951 11 D HN 0.146 nan 8.370 nan 0.000 0.449 12 L N -0.011 121.223 121.223 0.019 0.000 2.056 12 L HA -0.087 4.244 4.340 -0.015 0.000 0.207 12 L C 2.442 179.341 176.870 0.049 0.000 1.078 12 L CA 0.627 55.481 54.840 0.024 0.000 0.749 12 L CB -0.332 41.737 42.059 0.017 0.000 0.901 12 L HN 0.059 nan 8.230 nan 0.000 0.433 13 I N -0.265 120.345 120.570 0.066 0.000 2.286 13 I HA -0.277 3.884 4.170 -0.015 0.000 0.248 13 I C 2.531 178.748 176.117 0.166 0.000 1.115 13 I CA 1.240 62.613 61.300 0.122 0.000 1.392 13 I CB -0.285 37.776 38.000 0.101 0.000 1.065 13 I HN 0.172 nan 8.210 nan 0.000 0.418 14 R N 0.528 121.087 120.500 0.098 0.000 2.293 14 R HA -0.039 4.292 4.340 -0.015 0.000 0.219 14 R C 0.188 176.480 176.300 -0.013 0.000 1.091 14 R CA 0.492 56.638 56.100 0.076 0.000 1.004 14 R CB -0.125 30.201 30.300 0.042 0.000 0.865 14 R HN 0.192 nan 8.270 nan 0.000 0.469 15 R N 1.692 122.168 120.500 -0.039 0.000 2.207 15 R HA 0.175 4.506 4.340 -0.015 0.000 0.334 15 R C -2.341 173.800 176.300 -0.266 0.000 1.013 15 R CA -2.425 53.597 56.100 -0.130 0.000 0.858 15 R CB 0.849 31.111 30.300 -0.064 0.000 1.094 15 R HN -0.031 nan 8.270 nan 0.000 0.457 16 P HA 0.065 nan 4.420 nan 0.000 0.238 16 P C -0.303 176.762 177.300 -0.392 0.000 1.794 16 P CA -0.249 62.261 63.100 -0.983 0.000 1.088 16 P CB 0.021 30.896 31.700 -1.374 0.000 1.923 17 S N 2.461 118.067 115.700 -0.156 0.000 3.513 17 S HA 0.230 4.691 4.470 -0.015 0.000 0.209 17 S C 0.601 175.221 174.600 0.034 0.000 1.446 17 S CA -0.745 57.433 58.200 -0.038 0.000 1.150 17 S CB -1.039 62.169 63.200 0.014 0.000 1.266 17 S HN 0.235 nan 8.310 nan 0.000 0.502 18 I N 2.825 123.409 120.570 0.024 0.000 2.741 18 I HA -0.050 4.111 4.170 -0.015 0.000 0.288 18 I C 0.702 176.842 176.117 0.039 0.000 1.192 18 I CA 0.048 61.386 61.300 0.063 0.000 1.426 18 I CB 0.243 38.282 38.000 0.066 0.000 1.367 18 I HN 0.388 nan 8.210 nan 0.000 0.563 19 S N 8.907 124.636 115.700 0.048 0.000 2.573 19 S HA 0.016 4.477 4.470 -0.015 0.000 0.297 19 S C -1.341 173.270 174.600 0.017 0.000 1.280 19 S CA -0.685 57.535 58.200 0.034 0.000 1.061 19 S CB 0.107 63.320 63.200 0.022 0.000 0.812 19 S HN 0.584 nan 8.310 nan 0.000 0.500 20 P HA 0.157 nan 4.420 nan 0.000 0.263 20 P C -0.823 176.487 177.300 0.017 0.000 1.448 20 P CA -0.272 62.840 63.100 0.020 0.000 0.983 20 P CB 0.078 31.784 31.700 0.010 0.000 1.481 21 N N 1.469 120.172 118.700 0.005 0.000 2.411 21 N HA 0.001 4.732 4.740 -0.015 0.000 0.259 21 N C 0.736 176.243 175.510 -0.004 0.000 1.103 21 N CA 0.189 53.232 53.050 -0.011 0.000 0.954 21 N CB 1.078 39.546 38.487 -0.031 0.000 1.085 21 N HN 0.068 nan 8.380 nan 0.000 0.485 22 D N 1.663 122.062 120.400 -0.001 0.000 2.234 22 D HA -0.077 4.554 4.640 -0.015 0.000 0.205 22 D C -0.214 176.079 176.300 -0.012 0.000 0.962 22 D CA 0.479 54.489 54.000 0.016 0.000 0.855 22 D CB 0.268 41.089 40.800 0.035 0.000 0.951 22 D HN 0.382 nan 8.370 nan 0.000 0.500 23 E N -1.144 119.032 120.200 -0.041 0.000 2.403 23 E HA -0.254 4.087 4.350 -0.015 0.000 0.241 23 E C 1.004 177.577 176.600 -0.045 0.000 1.201 23 E CA 0.885 57.248 56.400 -0.061 0.000 0.721 23 E CB -1.819 27.825 29.700 -0.095 0.000 1.245 23 E HN 0.566 nan 8.360 nan 0.000 0.392 24 G N -1.597 107.183 108.800 -0.033 0.000 2.162 24 G HA2 -0.463 3.488 3.960 -0.015 0.000 0.260 24 G HA3 -0.463 3.488 3.960 -0.015 0.000 0.260 24 G C 1.283 176.192 174.900 0.015 0.000 0.976 24 G CA 0.521 45.611 45.100 -0.018 0.000 0.655 24 G HN 0.472 nan 8.290 nan 0.000 0.533 25 C N -0.094 119.220 119.300 0.024 0.000 2.432 25 C HA -0.054 4.397 4.460 -0.015 0.000 0.277 25 C C 2.820 177.858 174.990 0.079 0.000 1.249 25 C CA 1.958 61.001 59.018 0.042 0.000 1.725 25 C CB -0.963 26.803 27.740 0.044 0.000 2.028 25 C HN 0.719 nan 8.230 nan 0.000 0.477 26 Q N -0.072 119.807 119.800 0.130 0.000 2.167 26 Q HA -0.222 4.109 4.340 -0.015 0.000 0.202 26 Q C 2.317 178.517 176.000 0.334 0.000 0.970 26 Q CA 1.111 57.059 55.803 0.241 0.000 0.855 26 Q CB -0.279 28.693 28.738 0.390 0.000 0.911 26 Q HN 0.719 nan 8.270 nan 0.000 0.438 27 Q N 0.998 120.941 119.800 0.239 0.000 2.050 27 Q HA -0.208 4.123 4.340 -0.015 0.000 0.202 27 Q C 2.171 178.255 176.000 0.140 0.000 0.980 27 Q CA 1.418 57.342 55.803 0.201 0.000 0.840 27 Q CB -0.177 28.592 28.738 0.051 0.000 0.898 27 Q HN 0.518 nan 8.270 nan 0.000 0.424 28 I N -0.115 120.503 120.570 0.081 0.000 2.208 28 I HA -0.301 3.861 4.170 -0.015 0.000 0.245 28 I C 1.976 178.111 176.117 0.030 0.000 1.097 28 I CA 1.400 62.727 61.300 0.045 0.000 1.363 28 I CB -0.077 37.936 38.000 0.022 0.000 1.051 28 I HN 0.277 nan 8.210 nan 0.000 0.413 29 I N 1.173 121.761 120.570 0.031 0.000 2.252 29 I HA -0.226 3.935 4.170 -0.015 0.000 0.245 29 I C 2.791 178.881 176.117 -0.045 0.000 1.102 29 I CA 1.270 62.556 61.300 -0.025 0.000 1.385 29 I CB -0.627 37.355 38.000 -0.030 0.000 1.064 29 I HN 0.325 nan 8.210 nan 0.000 0.414 30 A N 0.329 123.165 122.820 0.027 0.000 1.930 30 A HA -0.208 4.104 4.320 -0.015 0.000 0.217 30 A C 2.197 179.793 177.584 0.019 0.000 1.175 30 A CA 1.535 53.566 52.037 -0.011 0.000 0.627 30 A CB -0.534 18.513 19.000 0.078 0.000 0.815 30 A HN 0.427 nan 8.150 nan 0.000 0.443 31 E N -0.402 119.835 120.200 0.061 0.000 2.077 31 E HA -0.203 4.138 4.350 -0.015 0.000 0.193 31 E C 2.318 178.925 176.600 0.012 0.000 0.989 31 E CA 1.318 57.747 56.400 0.048 0.000 0.800 31 E CB -0.143 29.590 29.700 0.054 0.000 0.746 31 E HN 0.596 nan 8.360 nan 0.000 0.452 32 R N 0.288 120.775 120.500 -0.021 0.000 2.090 32 R HA -0.037 4.295 4.340 -0.015 0.000 0.228 32 R C 2.450 178.706 176.300 -0.073 0.000 1.110 32 R CA 0.788 56.863 56.100 -0.042 0.000 0.973 32 R CB -0.221 30.039 30.300 -0.066 0.000 0.869 32 R HN 0.151 nan 8.270 nan 0.000 0.440 33 L N 0.475 121.607 121.223 -0.151 0.000 2.044 33 L HA -0.114 4.217 4.340 -0.015 0.000 0.205 33 L C 2.569 179.458 176.870 0.032 0.000 1.075 33 L CA 1.283 55.962 54.840 -0.268 0.000 0.747 33 L CB -0.395 41.328 42.059 -0.560 0.000 0.903 33 L HN 0.234 nan 8.230 nan 0.000 0.435 34 E N 0.673 120.894 120.200 0.034 0.000 2.118 34 E HA -0.279 4.062 4.350 -0.015 0.000 0.195 34 E C 2.185 178.844 176.600 0.098 0.000 0.992 34 E CA 1.257 57.711 56.400 0.089 0.000 0.804 34 E CB 0.111 29.848 29.700 0.062 0.000 0.741 34 E HN 0.236 nan 8.360 nan 0.000 0.458 35 K N -0.063 120.378 120.400 0.070 0.000 2.147 35 K HA -0.094 4.217 4.320 -0.015 0.000 0.205 35 K C 1.563 178.215 176.600 0.087 0.000 1.049 35 K CA 1.004 57.329 56.287 0.064 0.000 0.936 35 K CB 0.044 32.568 32.500 0.040 0.000 0.722 35 K HN 0.229 nan 8.250 nan 0.000 0.446 36 L N -0.601 120.699 121.223 0.129 0.000 2.611 36 L HA 0.174 4.505 4.340 -0.015 0.000 0.229 36 L C 0.871 177.871 176.870 0.216 0.000 1.137 36 L CA 0.304 55.241 54.840 0.161 0.000 0.901 36 L CB 0.472 42.644 42.059 0.189 0.000 1.098 36 L HN 0.435 nan 8.230 nan 0.000 0.456 37 G N -0.271 108.660 108.800 0.220 0.000 2.141 37 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.242 37 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.242 37 G C 0.149 175.202 174.900 0.256 0.000 0.982 37 G CA -0.521 44.700 45.100 0.201 0.000 0.662 37 G HN 0.197 nan 8.290 nan 0.000 0.527 38 F N 0.987 121.010 119.950 0.121 0.000 2.506 38 F HA 0.399 4.921 4.527 -0.007 0.000 0.351 38 F C 1.343 177.137 175.800 -0.011 0.000 1.136 38 F CA 0.119 58.162 58.000 0.071 0.000 1.298 38 F CB 0.611 39.605 39.000 -0.011 0.000 1.145 38 F HN 0.112 nan 8.300 nan 0.000 0.593 39 Q N 3.294 123.142 119.800 0.079 0.000 2.274 39 Q HA 0.348 4.680 4.340 -0.015 0.000 0.256 39 Q C -0.884 175.091 176.000 -0.042 0.000 0.927 39 Q CA -0.495 55.310 55.803 0.004 0.000 0.939 39 Q CB 1.231 29.944 28.738 -0.042 0.000 1.201 39 Q HN 0.301 nan 8.270 nan 0.000 0.426 40 I N 2.341 122.868 120.570 -0.073 0.000 2.359 40 I HA 0.310 4.471 4.170 -0.015 0.000 0.294 40 I C -0.075 175.906 176.117 -0.227 0.000 0.987 40 I CA -0.325 60.846 61.300 -0.214 0.000 1.225 40 I CB 1.419 39.263 38.000 -0.260 0.000 1.366 40 I HN 0.695 nan 8.210 nan 0.000 0.466 41 E N 5.596 125.635 120.200 -0.269 0.000 2.256 41 E HA 0.356 4.697 4.350 -0.015 0.000 0.268 41 E C -1.749 174.715 176.600 -0.226 0.000 0.877 41 E CA -0.613 55.712 56.400 -0.126 0.000 0.757 41 E CB 1.452 31.222 29.700 0.118 0.000 1.183 41 E HN 0.436 nan 8.360 nan 0.000 0.418 42 W N 5.015 126.394 121.300 0.133 0.000 2.351 42 W HA 0.359 5.015 4.660 -0.007 0.000 0.311 42 W C 0.336 176.939 176.519 0.140 0.000 1.168 42 W CA -0.623 56.798 57.345 0.127 0.000 1.200 42 W CB 1.060 30.577 29.460 0.096 0.000 1.221 42 W HN 0.327 nan 8.180 nan 0.000 0.519 43 M N 6.027 125.883 119.600 0.428 0.000 2.944 43 M HA 0.172 4.643 4.480 -0.015 0.000 0.235 43 M C -2.416 174.115 176.300 0.386 0.000 1.188 43 M CA -1.517 53.995 55.300 0.354 0.000 0.688 43 M CB 0.313 33.059 32.600 0.243 0.000 1.406 43 M HN -0.032 nan 8.290 nan 0.000 0.479 44 P HA 0.247 nan 4.420 nan 0.000 0.272 44 P C -1.123 176.282 177.300 0.176 0.000 1.223 44 P CA 0.089 63.311 63.100 0.203 0.000 0.784 44 P CB 1.025 32.794 31.700 0.115 0.000 0.923 45 F N 2.698 122.554 119.950 -0.156 0.000 2.630 45 F HA 0.245 4.764 4.527 -0.012 0.000 0.325 45 F C 0.443 176.142 175.800 -0.168 0.000 1.184 45 F CA -0.048 57.775 58.000 -0.295 0.000 1.011 45 F CB 0.858 39.432 39.000 -0.709 0.000 1.268 45 F HN 0.391 nan 8.300 nan 0.000 0.480 46 N N 2.322 120.657 118.700 -0.609 0.000 1.241 46 N HA -0.298 4.433 4.740 -0.015 0.000 0.135 46 N C 0.219 175.612 175.510 -0.195 0.000 0.723 46 N CA 1.801 54.600 53.050 -0.418 0.000 0.950 46 N CB -0.651 37.579 38.487 -0.429 0.000 1.215 46 N HN 0.679 nan 8.380 nan 0.000 0.520 47 D N 0.943 121.265 120.400 -0.131 0.000 2.328 47 D HA 0.141 4.772 4.640 -0.015 0.000 0.221 47 D C -0.138 176.141 176.300 -0.035 0.000 1.072 47 D CA 0.579 54.534 54.000 -0.076 0.000 0.850 47 D CB -0.022 40.740 40.800 -0.063 0.000 0.922 47 D HN 0.269 nan 8.370 nan 0.000 0.516 48 T N 1.336 115.882 114.554 -0.015 0.000 2.795 48 T HA 0.354 4.695 4.350 -0.015 0.000 0.282 48 T C -0.202 174.538 174.700 0.068 0.000 0.980 48 T CA -0.597 61.524 62.100 0.035 0.000 1.012 48 T CB 1.919 70.821 68.868 0.055 0.000 0.936 48 T HN -0.116 nan 8.240 nan 0.000 0.457 49 L N 4.549 125.823 121.223 0.085 0.000 2.289 49 L HA 0.535 4.866 4.340 -0.015 0.000 0.285 49 L C -0.483 176.518 176.870 0.218 0.000 1.049 49 L CA -0.166 54.757 54.840 0.139 0.000 0.804 49 L CB 0.633 42.745 42.059 0.088 0.000 1.195 49 L HN 0.538 nan 8.230 nan 0.000 0.428 50 N N 4.663 123.546 118.700 0.305 0.000 2.225 50 N HA 0.506 5.237 4.740 -0.015 0.000 0.298 50 N C -1.759 173.976 175.510 0.376 0.000 1.076 50 N CA -0.514 52.718 53.050 0.304 0.000 0.792 50 N CB 2.650 41.294 38.487 0.262 0.000 1.498 50 N HN 0.428 nan 8.380 nan 0.000 0.474 51 L N 1.422 122.800 121.223 0.259 0.000 2.365 51 L HA 0.604 4.935 4.340 -0.015 0.000 0.273 51 L C -1.469 175.490 176.870 0.149 0.000 1.000 51 L CA -0.659 54.218 54.840 0.061 0.000 0.819 51 L CB 1.927 43.937 42.059 -0.082 0.000 1.284 51 L HN 0.636 nan 8.230 nan 0.000 0.418 52 W N 7.158 128.376 121.300 -0.135 0.000 2.499 52 W HA 0.790 5.424 4.660 -0.042 0.000 0.320 52 W C -1.696 174.764 176.519 -0.099 0.000 1.010 52 W CA -0.834 56.466 57.345 -0.076 0.000 1.267 52 W CB 1.833 31.265 29.460 -0.047 0.000 1.316 52 W HN 0.857 nan 8.180 nan 0.000 0.431 53 A N 6.497 129.049 122.820 -0.447 0.000 2.356 53 A HA 0.736 5.047 4.320 -0.015 0.000 0.310 53 A C -1.246 176.129 177.584 -0.348 0.000 1.075 53 A CA -0.745 51.089 52.037 -0.338 0.000 0.746 53 A CB 1.644 20.522 19.000 -0.203 0.000 1.221 53 A HN 0.597 nan 8.150 nan 0.000 0.443 54 K N 1.795 122.080 120.400 -0.192 0.000 2.508 54 K HA 0.649 4.960 4.320 -0.015 0.000 0.260 54 K C -1.645 174.814 176.600 -0.236 0.000 0.949 54 K CA -0.819 55.339 56.287 -0.216 0.000 0.834 54 K CB 2.014 34.256 32.500 -0.429 0.000 1.365 54 K HN 0.697 nan 8.250 nan 0.000 0.437 55 H N 0.144 118.905 119.070 -0.515 0.000 2.924 55 H HA 0.515 5.065 4.556 -0.010 0.000 0.333 55 H C -0.843 174.385 175.328 -0.166 0.000 0.979 55 H CA 0.572 56.274 56.048 -0.577 0.000 1.326 55 H CB 1.743 30.755 29.762 -1.250 0.000 1.600 55 H HN 1.108 nan 8.280 nan 0.000 0.520 56 G N 2.036 110.562 108.800 -0.457 0.000 2.351 56 G HA2 -0.029 3.922 3.960 -0.015 0.000 0.353 56 G HA3 -0.029 3.922 3.960 -0.015 0.000 0.353 56 G C -0.087 174.674 174.900 -0.232 0.000 1.358 56 G CA -0.041 44.886 45.100 -0.287 0.000 0.995 56 G HN 0.707 nan 8.290 nan 0.000 0.611 57 T N -3.031 111.413 114.554 -0.182 0.000 3.332 57 T HA 0.669 5.010 4.350 -0.015 0.000 0.304 57 T C 0.460 175.115 174.700 -0.074 0.000 0.971 57 T CA 1.055 63.079 62.100 -0.126 0.000 0.954 57 T CB -0.336 68.450 68.868 -0.136 0.000 1.175 57 T HN 2.182 nan 8.240 nan 0.000 0.519 58 S N -0.371 115.299 115.700 -0.051 0.000 2.615 58 S HA 0.586 5.047 4.470 -0.015 0.000 0.269 58 S C -1.281 173.319 174.600 -0.001 0.000 1.161 58 S CA -1.095 57.089 58.200 -0.025 0.000 0.817 58 S CB 1.601 64.784 63.200 -0.028 0.000 1.131 58 S HN 0.290 nan 8.310 nan 0.000 0.467 59 E N 1.634 121.833 120.200 -0.001 0.000 2.374 59 E HA 0.365 4.706 4.350 -0.015 0.000 0.260 59 E C -2.233 174.382 176.600 0.025 0.000 1.101 59 E CA -1.807 54.595 56.400 0.002 0.000 0.907 59 E CB 0.180 29.868 29.700 -0.019 0.000 1.014 59 E HN 0.466 nan 8.360 nan 0.000 0.427 60 P HA 0.032 nan 4.420 nan 0.000 0.275 60 P C -0.671 176.648 177.300 0.032 0.000 1.228 60 P CA -0.157 62.959 63.100 0.026 0.000 0.786 60 P CB 0.654 32.447 31.700 0.155 0.000 0.927 61 V N 4.635 124.545 119.914 -0.007 0.000 2.385 61 V HA 0.226 4.337 4.120 -0.015 0.000 0.269 61 V C 0.667 176.779 176.094 0.031 0.000 1.043 61 V CA -0.263 62.053 62.300 0.027 0.000 0.906 61 V CB 0.224 32.086 31.823 0.065 0.000 0.995 61 V HN 0.363 nan 8.190 nan 0.000 0.467 62 I N 4.763 125.335 120.570 0.003 0.000 2.328 62 I HA 0.625 4.786 4.170 -0.015 0.000 0.287 62 I C 0.461 176.478 176.117 -0.168 0.000 1.012 62 I CA -0.231 61.027 61.300 -0.071 0.000 1.195 62 I CB 1.462 39.349 38.000 -0.188 0.000 1.350 62 I HN 0.638 nan 8.210 nan 0.000 0.464 63 A N 6.731 129.490 122.820 -0.102 0.000 2.292 63 A HA 0.717 5.028 4.320 -0.015 0.000 0.319 63 A C -0.884 176.612 177.584 -0.147 0.000 1.206 63 A CA -0.316 51.698 52.037 -0.039 0.000 0.835 63 A CB 0.292 19.408 19.000 0.193 0.000 1.164 63 A HN 0.494 nan 8.150 nan 0.000 0.505 64 F N 1.797 121.750 119.950 0.005 0.000 2.411 64 F HA 0.534 5.058 4.527 -0.005 0.000 0.355 64 F C 0.824 176.623 175.800 -0.003 0.000 1.117 64 F CA -0.110 57.861 58.000 -0.047 0.000 1.139 64 F CB 1.470 40.395 39.000 -0.124 0.000 1.120 64 F HN 0.663 nan 8.300 nan 0.000 0.493 65 A N 2.476 125.418 122.820 0.202 0.000 2.337 65 A HA 0.949 5.260 4.320 -0.015 0.000 0.329 65 A C 0.009 177.666 177.584 0.122 0.000 1.146 65 A CA -0.003 52.132 52.037 0.163 0.000 0.800 65 A CB 1.166 20.258 19.000 0.153 0.000 1.220 65 A HN 0.959 nan 8.150 nan 0.000 0.472 66 G N 0.167 109.041 108.800 0.124 0.000 2.488 66 G HA2 0.599 4.550 3.960 -0.015 0.000 0.301 66 G HA3 0.599 4.550 3.960 -0.015 0.000 0.301 66 G C -1.408 173.585 174.900 0.156 0.000 1.339 66 G CA -0.230 44.925 45.100 0.091 0.000 0.803 66 G HN 1.708 nan 8.290 nan 0.000 0.482 67 H N -2.865 116.257 119.070 0.086 0.000 2.768 67 H HA 0.698 5.245 4.556 -0.016 0.000 0.371 67 H C 0.668 176.045 175.328 0.082 0.000 1.151 67 H CA -0.110 55.995 56.048 0.094 0.000 1.165 67 H CB 1.940 31.767 29.762 0.108 0.000 1.722 67 H HN 0.573 nan 8.280 nan 0.000 0.543 68 T N -1.588 113.072 114.554 0.178 0.000 3.065 68 T HA 0.010 4.351 4.350 -0.015 0.000 0.252 68 T C 0.332 175.144 174.700 0.187 0.000 1.099 68 T CA 0.002 62.174 62.100 0.120 0.000 1.063 68 T CB -0.374 68.554 68.868 0.099 0.000 0.948 68 T HN 0.773 nan 8.240 nan 0.000 0.506 69 D N 2.337 122.918 120.400 0.301 0.000 2.329 69 D HA 0.375 5.006 4.640 -0.015 0.000 0.246 69 D C 0.201 176.689 176.300 0.313 0.000 1.111 69 D CA -0.611 53.531 54.000 0.236 0.000 0.941 69 D CB 1.940 42.828 40.800 0.146 0.000 1.169 69 D HN 0.316 nan 8.370 nan 0.000 0.441 70 V N -1.882 118.161 119.914 0.216 0.000 3.040 70 V HA 0.609 4.720 4.120 -0.015 0.000 0.312 70 V C 0.394 176.583 176.094 0.158 0.000 1.115 70 V CA -1.105 61.333 62.300 0.231 0.000 0.998 70 V CB 1.187 33.160 31.823 0.250 0.000 1.042 70 V HN 0.620 nan 8.190 nan 0.000 0.433 71 V N -0.415 119.578 119.914 0.133 0.000 3.185 71 V HA 0.569 4.680 4.120 -0.015 0.000 0.305 71 V C -2.105 174.057 176.094 0.114 0.000 1.090 71 V CA -1.465 60.868 62.300 0.054 0.000 1.107 71 V CB -0.163 31.613 31.823 -0.078 0.000 1.061 71 V HN 0.890 nan 8.190 nan 0.000 0.480 72 P HA 0.140 nan 4.420 nan 0.000 0.269 72 P C 0.994 178.387 177.300 0.155 0.000 1.217 72 P CA 0.567 63.739 63.100 0.120 0.000 0.783 72 P CB 0.322 32.073 31.700 0.086 0.000 0.898 73 T N -1.619 113.023 114.554 0.146 0.000 3.043 73 T HA 0.260 4.601 4.350 -0.015 0.000 0.263 73 T C 1.050 175.966 174.700 0.361 0.000 1.094 73 T CA 0.524 62.736 62.100 0.186 0.000 1.127 73 T CB -1.050 67.717 68.868 -0.168 0.000 0.905 73 T HN 0.745 nan 8.240 nan 0.000 0.490 74 G N 1.693 110.620 108.800 0.212 0.000 2.645 74 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.239 74 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.239 74 G C -0.642 174.377 174.900 0.198 0.000 1.331 74 G CA -0.163 45.050 45.100 0.187 0.000 0.890 74 G HN 0.641 nan 8.290 nan 0.000 0.572 75 D N 1.157 121.660 120.400 0.172 0.000 2.368 75 D HA 0.180 4.811 4.640 -0.015 0.000 0.268 75 D C 1.785 178.224 176.300 0.231 0.000 1.298 75 D CA 0.440 54.529 54.000 0.148 0.000 0.938 75 D CB 0.155 41.017 40.800 0.104 0.000 1.101 75 D HN 0.460 nan 8.370 nan 0.000 0.509 76 E N 2.810 123.094 120.200 0.141 0.000 2.333 76 E HA -0.161 4.181 4.350 -0.015 0.000 0.198 76 E C 0.902 177.597 176.600 0.158 0.000 1.007 76 E CA 0.418 56.866 56.400 0.081 0.000 0.845 76 E CB 0.124 29.775 29.700 -0.081 0.000 0.766 76 E HN 0.510 nan 8.360 nan 0.000 0.507 77 N N 0.922 119.701 118.700 0.130 0.000 2.457 77 N HA -0.080 4.651 4.740 -0.015 0.000 0.180 77 N C 1.154 176.732 175.510 0.112 0.000 1.050 77 N CA 0.626 53.736 53.050 0.100 0.000 0.906 77 N CB 0.177 38.701 38.487 0.062 0.000 0.968 77 N HN 0.336 nan 8.380 nan 0.000 0.445 78 Q N -0.951 118.940 119.800 0.152 0.000 2.360 78 Q HA 0.048 4.379 4.340 -0.015 0.000 0.202 78 Q C -0.493 175.534 176.000 0.046 0.000 0.915 78 Q CA -0.084 55.764 55.803 0.074 0.000 0.943 78 Q CB 0.244 29.000 28.738 0.030 0.000 1.064 78 Q HN 0.247 nan 8.270 nan 0.000 0.511 79 W N 0.744 122.019 121.300 -0.040 0.000 2.315 79 W HA 0.080 4.731 4.660 -0.015 0.000 0.316 79 W C 1.473 177.944 176.519 -0.080 0.000 1.211 79 W CA -0.241 57.069 57.345 -0.058 0.000 1.201 79 W CB 1.081 30.499 29.460 -0.070 0.000 1.184 79 W HN 0.025 nan 8.180 nan 0.000 0.544 80 S N 0.228 115.957 115.700 0.050 0.000 2.436 80 S HA 0.046 4.508 4.470 -0.015 0.000 0.228 80 S C 0.574 175.139 174.600 -0.058 0.000 1.014 80 S CA 0.236 58.410 58.200 -0.043 0.000 0.950 80 S CB -0.144 62.969 63.200 -0.144 0.000 0.784 80 S HN 0.240 nan 8.310 nan 0.000 0.504 81 S N 3.121 118.813 115.700 -0.014 0.000 2.502 81 S HA 0.589 5.050 4.470 -0.015 0.000 0.304 81 S C -2.914 171.734 174.600 0.080 0.000 1.097 81 S CA -1.271 56.925 58.200 -0.007 0.000 1.045 81 S CB 1.651 64.813 63.200 -0.063 0.000 1.019 81 S HN 0.154 nan 8.310 nan 0.000 0.481 82 P HA 0.101 nan 4.420 nan 0.000 0.265 82 P C -1.803 175.301 177.300 -0.328 0.000 1.193 82 P CA -1.044 61.975 63.100 -0.134 0.000 0.765 82 P CB 0.137 31.790 31.700 -0.078 0.000 0.823 83 P HA -0.061 nan 4.420 nan 0.000 0.226 83 P C 0.255 176.981 177.300 -0.958 0.000 1.153 83 P CA 1.406 63.701 63.100 -1.341 0.000 0.777 83 P CB 0.014 30.338 31.700 -2.294 0.000 0.794 84 F N -1.039 118.761 119.950 -0.250 0.000 2.668 84 F HA 0.286 4.804 4.527 -0.015 0.000 0.301 84 F C 2.004 177.759 175.800 -0.075 0.000 1.106 84 F CA -0.008 57.910 58.000 -0.135 0.000 1.289 84 F CB -0.390 38.536 39.000 -0.124 0.000 1.006 84 F HN -0.204 nan 8.300 nan 0.000 0.535 85 S N 0.342 116.065 115.700 0.039 0.000 2.446 85 S HA 0.219 4.680 4.470 -0.015 0.000 0.225 85 S C 1.589 176.225 174.600 0.060 0.000 1.016 85 S CA 0.649 58.877 58.200 0.047 0.000 0.943 85 S CB -0.269 62.944 63.200 0.023 0.000 0.786 85 S HN 0.392 nan 8.310 nan 0.000 0.508 86 A N 1.730 124.592 122.820 0.069 0.000 2.739 86 A HA -0.195 4.116 4.320 -0.015 0.000 0.296 86 A C 0.072 177.711 177.584 0.091 0.000 1.488 86 A CA 0.570 52.657 52.037 0.083 0.000 0.746 86 A CB -2.021 17.020 19.000 0.068 0.000 1.047 86 A HN 0.572 nan 8.150 nan 0.000 0.477 87 E N -0.727 119.543 120.200 0.117 0.000 2.373 87 E HA 0.455 4.796 4.350 -0.015 0.000 0.267 87 E C 0.099 176.799 176.600 0.168 0.000 1.032 87 E CA -0.087 56.384 56.400 0.118 0.000 0.889 87 E CB 0.787 30.547 29.700 0.100 0.000 0.984 87 E HN 0.602 nan 8.360 nan 0.000 0.425 88 I N 4.185 124.829 120.570 0.123 0.000 2.354 88 I HA 0.359 4.521 4.170 -0.015 0.000 0.292 88 I C -0.237 175.958 176.117 0.130 0.000 0.989 88 I CA -0.499 60.876 61.300 0.124 0.000 1.188 88 I CB 0.927 38.968 38.000 0.069 0.000 1.342 88 I HN 0.296 nan 8.210 nan 0.000 0.457 89 I N 5.422 126.101 120.570 0.181 0.000 2.468 89 I HA 0.210 4.371 4.170 -0.015 0.000 0.285 89 I C -0.442 175.754 176.117 0.132 0.000 1.039 89 I CA -0.387 61.005 61.300 0.154 0.000 1.074 89 I CB 1.696 39.811 38.000 0.193 0.000 1.228 89 I HN 0.635 nan 8.210 nan 0.000 0.436 90 D N 5.343 125.790 120.400 0.078 0.000 2.723 90 D HA -0.185 4.446 4.640 -0.015 0.000 0.236 90 D C 1.105 177.432 176.300 0.044 0.000 1.138 90 D CA 1.506 55.540 54.000 0.057 0.000 0.676 90 D CB -0.758 40.081 40.800 0.065 0.000 1.069 90 D HN 1.142 nan 8.370 nan 0.000 0.430 91 G N -0.715 108.106 108.800 0.036 0.000 2.187 91 G HA2 -0.304 3.647 3.960 -0.015 0.000 0.261 91 G HA3 -0.304 3.647 3.960 -0.015 0.000 0.261 91 G C 0.281 175.177 174.900 -0.006 0.000 1.000 91 G CA 0.831 45.940 45.100 0.015 0.000 0.718 91 G HN 0.441 nan 8.290 nan 0.000 0.519 92 M N -0.189 119.411 119.600 0.000 0.000 2.167 92 M HA 0.499 4.971 4.480 -0.015 0.000 0.333 92 M C -0.171 176.062 176.300 -0.111 0.000 1.030 92 M CA -1.345 53.890 55.300 -0.108 0.000 0.963 92 M CB 1.429 33.914 32.600 -0.193 0.000 1.589 92 M HN 0.151 nan 8.290 nan 0.000 0.431 93 L N 5.473 126.609 121.223 -0.144 0.000 2.283 93 L HA 0.386 4.718 4.340 -0.015 0.000 0.287 93 L C -1.530 175.257 176.870 -0.138 0.000 1.073 93 L CA 0.085 54.889 54.840 -0.060 0.000 0.822 93 L CB -0.005 42.037 42.059 -0.027 0.000 1.186 93 L HN 0.434 nan 8.230 nan 0.000 0.436 94 Y N 4.020 124.357 120.300 0.063 0.000 2.310 94 Y HA 0.752 5.293 4.550 -0.014 0.000 0.326 94 Y C 0.994 176.958 175.900 0.107 0.000 1.151 94 Y CA 0.419 58.583 58.100 0.106 0.000 1.195 94 Y CB 1.862 40.398 38.460 0.126 0.000 1.210 94 Y HN 0.809 nan 8.280 nan 0.000 0.483 95 G N 1.824 110.810 108.800 0.310 0.000 2.358 95 G HA2 0.304 4.255 3.960 -0.015 0.000 0.301 95 G HA3 0.304 4.255 3.960 -0.015 0.000 0.301 95 G C -2.077 172.916 174.900 0.155 0.000 1.539 95 G CA -1.437 43.745 45.100 0.136 0.000 0.893 95 G HN 0.533 nan 8.290 nan 0.000 0.636 96 R N 0.213 120.652 120.500 -0.101 0.000 2.442 96 R HA 0.539 4.871 4.340 -0.015 0.000 0.291 96 R C 1.431 177.809 176.300 0.131 0.000 1.069 96 R CA 1.505 57.642 56.100 0.062 0.000 1.022 96 R CB 0.436 30.615 30.300 -0.201 0.000 0.976 96 R HN 2.423 nan 8.270 nan 0.000 0.443 97 G N 2.435 111.340 108.800 0.175 0.000 2.176 97 G HA2 -0.340 3.611 3.960 -0.015 0.000 0.253 97 G HA3 -0.340 3.611 3.960 -0.015 0.000 0.253 97 G C 0.900 175.852 174.900 0.087 0.000 0.979 97 G CA 0.568 45.754 45.100 0.143 0.000 0.641 97 G HN 0.902 nan 8.290 nan 0.000 0.530 98 A N 0.091 122.962 122.820 0.085 0.000 1.902 98 A HA 0.393 4.704 4.320 -0.015 0.000 0.217 98 A C 2.714 180.303 177.584 0.008 0.000 1.181 98 A CA 2.948 55.009 52.037 0.040 0.000 0.623 98 A CB -0.667 18.352 19.000 0.030 0.000 0.818 98 A HN 1.761 nan 8.150 nan 0.000 0.443 99 A N -1.862 120.967 122.820 0.014 0.000 1.973 99 A HA 0.209 4.520 4.320 -0.015 0.000 0.210 99 A C 0.773 178.349 177.584 -0.013 0.000 1.200 99 A CA 1.066 53.092 52.037 -0.019 0.000 0.707 99 A CB 0.145 19.123 19.000 -0.037 0.000 0.862 99 A HN 0.325 nan 8.150 nan 0.000 0.461 100 D N 0.287 120.706 120.400 0.033 0.000 2.432 100 D HA 0.455 5.086 4.640 -0.015 0.000 0.265 100 D C -0.124 176.232 176.300 0.092 0.000 1.160 100 D CA -0.190 53.851 54.000 0.069 0.000 0.911 100 D CB 0.346 41.215 40.800 0.116 0.000 1.052 100 D HN 0.394 nan 8.370 nan 0.000 0.508 101 M N 0.475 120.020 119.600 -0.093 0.000 3.859 101 M HA 0.339 4.811 4.480 -0.015 0.000 0.494 101 M C 0.272 176.496 176.300 -0.127 0.000 1.804 101 M CA -0.606 54.613 55.300 -0.135 0.000 0.670 101 M CB 0.838 33.302 32.600 -0.226 0.000 1.466 101 M HN -0.216 nan 8.290 nan 0.000 0.548 102 K N 1.157 121.519 120.400 -0.063 0.000 2.148 102 K HA 0.065 4.376 4.320 -0.015 0.000 0.204 102 K C 1.988 178.569 176.600 -0.032 0.000 1.050 102 K CA 1.754 58.017 56.287 -0.040 0.000 0.942 102 K CB -0.074 32.431 32.500 0.008 0.000 0.724 102 K HN 0.685 nan 8.250 nan 0.000 0.446 103 G N 1.159 109.945 108.800 -0.023 0.000 2.404 103 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.215 103 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.215 103 G C 1.597 176.490 174.900 -0.010 0.000 1.174 103 G CA 1.171 46.261 45.100 -0.016 0.000 0.780 103 G HN 0.416 nan 8.290 nan 0.000 0.537 104 S N 0.195 115.887 115.700 -0.014 0.000 2.436 104 S HA 0.036 4.498 4.470 -0.015 0.000 0.228 104 S C 2.260 176.824 174.600 -0.060 0.000 1.014 104 S CA 1.044 59.265 58.200 0.034 0.000 0.950 104 S CB -0.217 63.010 63.200 0.045 0.000 0.784 104 S HN 0.183 nan 8.310 nan 0.000 0.504 105 L N 2.472 123.632 121.223 -0.105 0.000 2.017 105 L HA 0.129 4.460 4.340 -0.015 0.000 0.208 105 L C 2.721 179.505 176.870 -0.145 0.000 1.073 105 L CA 1.848 56.599 54.840 -0.148 0.000 0.745 105 L CB -1.386 40.600 42.059 -0.121 0.000 0.894 105 L HN 0.336 nan 8.230 nan 0.000 0.432 106 A N -0.387 122.381 122.820 -0.087 0.000 1.917 106 A HA -0.212 4.100 4.320 -0.015 0.000 0.219 106 A C 2.453 179.996 177.584 -0.069 0.000 1.182 106 A CA 2.233 54.228 52.037 -0.070 0.000 0.633 106 A CB -1.299 17.680 19.000 -0.035 0.000 0.819 106 A HN 0.623 nan 8.150 nan 0.000 0.448 107 A N -0.948 121.858 122.820 -0.022 0.000 1.933 107 A HA -0.080 4.232 4.320 -0.015 0.000 0.218 107 A C 2.252 179.817 177.584 -0.032 0.000 1.175 107 A CA 1.751 53.826 52.037 0.063 0.000 0.628 107 A CB -0.485 18.661 19.000 0.244 0.000 0.814 107 A HN 0.544 nan 8.150 nan 0.000 0.444 108 M N -0.892 118.494 119.600 -0.356 0.000 2.175 108 M HA -0.033 4.438 4.480 -0.015 0.000 0.264 108 M C 2.012 177.920 176.300 -0.652 0.000 1.063 108 M CA 1.282 56.027 55.300 -0.925 0.000 1.119 108 M CB -0.406 31.460 32.600 -1.224 0.000 1.377 108 M HN 0.399 nan 8.290 nan 0.000 0.415 109 I N -0.698 119.658 120.570 -0.358 0.000 2.202 109 I HA -0.230 3.931 4.170 -0.015 0.000 0.242 109 I C 2.278 178.300 176.117 -0.159 0.000 1.091 109 I CA 0.962 62.116 61.300 -0.244 0.000 1.368 109 I CB -0.369 37.517 38.000 -0.190 0.000 1.058 109 I HN 0.029 nan 8.210 nan 0.000 0.410 110 V N 1.104 120.954 119.914 -0.106 0.000 2.343 110 V HA -0.298 3.813 4.120 -0.015 0.000 0.247 110 V C 2.739 178.848 176.094 0.026 0.000 1.051 110 V CA 1.963 64.242 62.300 -0.035 0.000 1.036 110 V CB -1.088 30.726 31.823 -0.016 0.000 0.654 110 V HN 0.493 nan 8.190 nan 0.000 0.451 111 A N 0.158 122.997 122.820 0.031 0.000 1.883 111 A HA -0.183 4.128 4.320 -0.015 0.000 0.217 111 A C 2.443 180.153 177.584 0.210 0.000 1.186 111 A CA 2.348 54.483 52.037 0.163 0.000 0.624 111 A CB -0.876 18.221 19.000 0.162 0.000 0.822 111 A HN 0.587 nan 8.150 nan 0.000 0.444 112 A N -0.432 122.450 122.820 0.104 0.000 1.902 112 A HA -0.173 4.138 4.320 -0.015 0.000 0.217 112 A C 1.932 179.660 177.584 0.240 0.000 1.181 112 A CA 1.705 53.884 52.037 0.237 0.000 0.623 112 A CB -0.537 18.604 19.000 0.235 0.000 0.818 112 A HN 0.650 nan 8.150 nan 0.000 0.443 113 E N -0.464 119.806 120.200 0.116 0.000 2.077 113 E HA -0.170 4.171 4.350 -0.015 0.000 0.193 113 E C 2.031 178.709 176.600 0.129 0.000 0.989 113 E CA 1.172 57.634 56.400 0.103 0.000 0.800 113 E CB -0.098 29.608 29.700 0.010 0.000 0.746 113 E HN 0.531 nan 8.360 nan 0.000 0.452 114 E N 0.172 120.466 120.200 0.156 0.000 2.072 114 E HA -0.178 4.163 4.350 -0.015 0.000 0.191 114 E C 1.872 178.601 176.600 0.215 0.000 0.985 114 E CA 0.805 57.300 56.400 0.159 0.000 0.801 114 E CB -0.370 29.413 29.700 0.138 0.000 0.750 114 E HN 0.352 nan 8.360 nan 0.000 0.452 115 Y N 1.489 121.903 120.300 0.189 0.000 2.114 115 Y HA -0.234 4.305 4.550 -0.018 0.000 0.284 115 Y C 2.376 178.274 175.900 -0.003 0.000 1.143 115 Y CA 1.376 59.517 58.100 0.070 0.000 1.135 115 Y CB -0.258 38.146 38.460 -0.094 0.000 0.980 115 Y HN -0.199 nan 8.280 nan 0.000 0.499 116 V N 0.671 120.640 119.914 0.091 0.000 2.343 116 V HA -0.317 3.794 4.120 -0.015 0.000 0.247 116 V C 2.220 178.256 176.094 -0.097 0.000 1.051 116 V CA 2.258 64.499 62.300 -0.098 0.000 1.036 116 V CB -0.512 31.136 31.823 -0.291 0.000 0.654 116 V HN 0.366 nan 8.190 nan 0.000 0.451 117 K N -0.005 120.377 120.400 -0.031 0.000 2.097 117 K HA -0.113 4.198 4.320 -0.015 0.000 0.206 117 K C 2.145 178.723 176.600 -0.036 0.000 1.049 117 K CA 1.475 57.751 56.287 -0.017 0.000 0.933 117 K CB -0.294 32.213 32.500 0.011 0.000 0.717 117 K HN 0.496 nan 8.250 nan 0.000 0.442 118 A N 1.146 123.924 122.820 -0.070 0.000 2.021 118 A HA -0.023 4.288 4.320 -0.015 0.000 0.216 118 A C 0.237 177.738 177.584 -0.138 0.000 1.163 118 A CA 0.823 52.804 52.037 -0.094 0.000 0.676 118 A CB 0.041 18.985 19.000 -0.094 0.000 0.818 118 A HN 0.268 nan 8.150 nan 0.000 0.453 119 N N -0.558 118.031 118.700 -0.186 0.000 2.733 119 N HA 0.230 4.961 4.740 -0.015 0.000 0.271 119 N C -2.468 173.074 175.510 0.052 0.000 1.720 119 N CA -1.085 51.884 53.050 -0.136 0.000 0.803 119 N CB 1.426 39.699 38.487 -0.357 0.000 1.208 119 N HN 0.089 nan 8.380 nan 0.000 0.498 120 P HA -0.138 nan 4.420 nan 0.000 0.221 120 P C -0.224 177.149 177.300 0.122 0.000 1.145 120 P CA 1.294 64.474 63.100 0.133 0.000 0.795 120 P CB 0.225 31.966 31.700 0.068 0.000 0.775 121 N N -1.356 117.357 118.700 0.023 0.000 2.328 121 N HA 0.055 4.786 4.740 -0.015 0.000 0.247 121 N C 0.091 175.534 175.510 -0.112 0.000 1.165 121 N CA -0.477 52.523 53.050 -0.083 0.000 0.873 121 N CB -0.484 37.973 38.487 -0.050 0.000 1.125 121 N HN 0.399 nan 8.380 nan 0.000 0.513 122 H N -0.309 118.803 119.070 0.070 0.000 2.983 122 H HA 0.097 4.641 4.556 -0.020 0.000 0.361 122 H C 0.009 175.392 175.328 0.092 0.000 1.145 122 H CA -0.230 55.884 56.048 0.111 0.000 1.404 122 H CB 0.567 30.488 29.762 0.264 0.000 1.356 122 H HN -0.058 nan 8.280 nan 0.000 0.612 123 K N 1.654 122.180 120.400 0.210 0.000 2.276 123 K HA 0.309 4.620 4.320 -0.015 0.000 0.259 123 K C 0.962 177.719 176.600 0.260 0.000 1.001 123 K CA 0.173 56.547 56.287 0.144 0.000 0.927 123 K CB 0.288 32.862 32.500 0.123 0.000 0.969 123 K HN 1.021 nan 8.250 nan 0.000 0.490 124 G N 0.662 109.539 108.800 0.129 0.000 2.749 124 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.242 124 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.242 124 G C -0.815 174.194 174.900 0.181 0.000 1.364 124 G CA -0.459 44.718 45.100 0.127 0.000 0.888 124 G HN 0.541 nan 8.290 nan 0.000 0.566 125 T N 0.299 114.925 114.554 0.120 0.000 2.841 125 T HA 0.604 4.945 4.350 -0.015 0.000 0.285 125 T C 0.088 174.803 174.700 0.024 0.000 0.991 125 T CA -0.253 61.905 62.100 0.096 0.000 0.966 125 T CB 1.340 70.221 68.868 0.023 0.000 0.962 125 T HN 0.623 nan 8.240 nan 0.000 0.438 126 I N 2.900 123.471 120.570 0.001 0.000 2.339 126 I HA 0.685 4.846 4.170 -0.015 0.000 0.290 126 I C 0.182 176.294 176.117 -0.008 0.000 0.994 126 I CA -0.513 60.753 61.300 -0.057 0.000 1.191 126 I CB 1.272 39.241 38.000 -0.051 0.000 1.343 126 I HN 0.708 nan 8.210 nan 0.000 0.458 127 A N 6.882 129.653 122.820 -0.081 0.000 2.423 127 A HA 0.940 5.251 4.320 -0.015 0.000 0.304 127 A C -1.282 176.256 177.584 -0.077 0.000 1.104 127 A CA -0.529 51.356 52.037 -0.253 0.000 0.757 127 A CB 1.365 19.962 19.000 -0.672 0.000 1.313 127 A HN 0.559 nan 8.150 nan 0.000 0.423 128 L N 0.810 121.957 121.223 -0.127 0.000 2.346 128 L HA 0.616 4.947 4.340 -0.015 0.000 0.276 128 L C -0.615 176.302 176.870 0.079 0.000 1.006 128 L CA -0.133 54.717 54.840 0.016 0.000 0.817 128 L CB 1.858 43.899 42.059 -0.030 0.000 1.272 128 L HN 0.660 nan 8.230 nan 0.000 0.421 129 L N 4.969 126.327 121.223 0.225 0.000 2.388 129 L HA 0.632 4.963 4.340 -0.015 0.000 0.267 129 L C -1.333 175.665 176.870 0.213 0.000 0.995 129 L CA -0.127 54.920 54.840 0.345 0.000 0.864 129 L CB 0.708 43.016 42.059 0.416 0.000 1.216 129 L HN 0.558 nan 8.230 nan 0.000 0.430 130 I N 3.429 124.110 120.570 0.184 0.000 2.436 130 I HA 0.376 4.537 4.170 -0.015 0.000 0.289 130 I C -0.062 176.165 176.117 0.183 0.000 1.010 130 I CA -0.321 61.072 61.300 0.155 0.000 1.098 130 I CB 2.278 40.342 38.000 0.107 0.000 1.266 130 I HN 0.398 nan 8.210 nan 0.000 0.434 131 T N 2.229 116.898 114.554 0.191 0.000 2.918 131 T HA 0.261 4.602 4.350 -0.015 0.000 0.286 131 T C 0.749 175.562 174.700 0.188 0.000 1.026 131 T CA -0.452 61.760 62.100 0.186 0.000 1.031 131 T CB 1.431 70.399 68.868 0.165 0.000 1.046 131 T HN 0.684 nan 8.240 nan 0.000 0.479 132 S N 2.001 117.795 115.700 0.157 0.000 2.597 132 S HA 0.220 4.681 4.470 -0.015 0.000 0.224 132 S C 0.041 174.702 174.600 0.101 0.000 0.955 132 S CA -0.208 58.071 58.200 0.132 0.000 0.933 132 S CB -0.038 63.225 63.200 0.105 0.000 0.788 132 S HN 0.676 nan 8.310 nan 0.000 0.488 133 D N 0.773 121.226 120.400 0.089 0.000 2.527 133 D HA 0.193 4.824 4.640 -0.015 0.000 0.242 133 D C 0.367 176.678 176.300 0.018 0.000 1.285 133 D CA -0.200 53.825 54.000 0.041 0.000 0.886 133 D CB 0.944 41.765 40.800 0.034 0.000 1.402 133 D HN 0.132 nan 8.370 nan 0.000 0.528 134 E N 1.422 121.586 120.200 -0.061 0.000 2.251 134 E HA -0.005 4.336 4.350 -0.015 0.000 0.194 134 E C 0.659 177.187 176.600 -0.120 0.000 0.964 134 E CA 0.519 56.854 56.400 -0.108 0.000 0.868 134 E CB 0.540 30.047 29.700 -0.322 0.000 0.828 134 E HN 0.408 nan 8.360 nan 0.000 0.481 135 E N 0.172 120.272 120.200 -0.166 0.000 2.442 135 E HA 0.102 4.443 4.350 -0.015 0.000 0.195 135 E C 0.832 177.405 176.600 -0.046 0.000 1.030 135 E CA 0.334 56.668 56.400 -0.110 0.000 0.869 135 E CB 0.783 30.420 29.700 -0.106 0.000 0.857 135 E HN 0.204 nan 8.360 nan 0.000 0.505 136 A N 0.303 123.111 122.820 -0.019 0.000 3.792 136 A HA 0.290 4.601 4.320 -0.015 0.000 0.176 136 A C 1.709 179.304 177.584 0.018 0.000 1.354 136 A CA 0.096 52.132 52.037 -0.002 0.000 1.480 136 A CB -0.391 18.609 19.000 0.000 0.000 1.585 136 A HN -0.014 nan 8.150 nan 0.000 0.640 137 T N 0.670 115.235 114.554 0.020 0.000 2.915 137 T HA 0.251 4.592 4.350 -0.015 0.000 0.269 137 T C 1.132 175.853 174.700 0.036 0.000 1.071 137 T CA 1.804 63.922 62.100 0.030 0.000 1.132 137 T CB -0.513 68.369 68.868 0.023 0.000 0.878 137 T HN 1.950 nan 8.240 nan 0.000 0.479 138 A N 0.972 123.806 122.820 0.023 0.000 2.822 138 A HA -0.227 4.084 4.320 -0.015 0.000 0.287 138 A C 1.491 179.050 177.584 -0.043 0.000 1.479 138 A CA 1.203 53.245 52.037 0.009 0.000 0.779 138 A CB -1.655 17.382 19.000 0.062 0.000 1.022 138 A HN 0.367 nan 8.150 nan 0.000 0.532 139 K N -0.350 120.041 120.400 -0.014 0.000 2.361 139 K HA 0.059 4.370 4.320 -0.015 0.000 0.196 139 K C 0.267 176.863 176.600 -0.007 0.000 1.039 139 K CA 0.948 57.221 56.287 -0.023 0.000 1.001 139 K CB 0.133 32.651 32.500 0.029 0.000 0.795 139 K HN 0.644 nan 8.250 nan 0.000 0.495 140 D N -0.174 120.247 120.400 0.034 0.000 2.479 140 D HA 0.116 4.747 4.640 -0.015 0.000 0.218 140 D C 1.010 177.361 176.300 0.084 0.000 1.177 140 D CA 0.082 54.150 54.000 0.114 0.000 0.830 140 D CB 0.808 41.710 40.800 0.170 0.000 1.014 140 D HN 0.125 nan 8.370 nan 0.000 0.503 141 G N 0.240 109.050 108.800 0.017 0.000 3.411 141 G HA2 0.014 3.965 3.960 -0.015 0.000 0.186 141 G HA3 0.014 3.965 3.960 -0.015 0.000 0.186 141 G C 1.249 176.157 174.900 0.014 0.000 1.766 141 G CA 0.279 45.403 45.100 0.039 0.000 0.971 141 G HN 0.002 nan 8.290 nan 0.000 0.590 142 T N 0.979 115.525 114.554 -0.013 0.000 2.737 142 T HA -0.193 4.148 4.350 -0.015 0.000 0.269 142 T C 2.322 176.947 174.700 -0.125 0.000 1.040 142 T CA 1.441 63.539 62.100 -0.003 0.000 1.142 142 T CB -0.216 68.726 68.868 0.123 0.000 0.861 142 T HN 0.189 nan 8.240 nan 0.000 0.456 143 I N 0.864 121.216 120.570 -0.363 0.000 2.208 143 I HA -0.169 3.992 4.170 -0.015 0.000 0.245 143 I C 2.158 178.162 176.117 -0.189 0.000 1.097 143 I CA 1.476 62.545 61.300 -0.384 0.000 1.363 143 I CB -0.519 37.096 38.000 -0.641 0.000 1.051 143 I HN 0.286 nan 8.210 nan 0.000 0.413 144 H N -0.329 118.606 119.070 -0.224 0.000 2.321 144 H HA -0.116 4.433 4.556 -0.011 0.000 0.300 144 H C 2.150 177.367 175.328 -0.186 0.000 1.087 144 H CA 2.385 58.297 56.048 -0.227 0.000 1.319 144 H CB -0.439 29.201 29.762 -0.204 0.000 1.379 144 H HN 0.185 nan 8.280 nan 0.000 0.501 145 V N -0.335 119.448 119.914 -0.218 0.000 2.287 145 V HA -0.252 3.859 4.120 -0.015 0.000 0.248 145 V C 2.658 178.549 176.094 -0.339 0.000 1.053 145 V CA 1.669 63.804 62.300 -0.275 0.000 1.027 145 V CB -0.747 31.001 31.823 -0.125 0.000 0.646 145 V HN 0.330 nan 8.190 nan 0.000 0.447 146 V N -0.192 119.578 119.914 -0.241 0.000 2.343 146 V HA -0.267 3.844 4.120 -0.015 0.000 0.247 146 V C 2.424 178.385 176.094 -0.222 0.000 1.051 146 V CA 2.097 64.268 62.300 -0.215 0.000 1.036 146 V CB -0.653 31.110 31.823 -0.100 0.000 0.654 146 V HN 0.618 nan 8.190 nan 0.000 0.451 147 E N -0.322 119.743 120.200 -0.226 0.000 2.153 147 E HA -0.179 4.162 4.350 -0.015 0.000 0.194 147 E C 2.256 178.702 176.600 -0.256 0.000 0.988 147 E CA 1.708 57.983 56.400 -0.210 0.000 0.811 147 E CB -0.225 29.356 29.700 -0.199 0.000 0.746 147 E HN 0.594 nan 8.360 nan 0.000 0.466 148 T N 1.305 115.638 114.554 -0.368 0.000 2.777 148 T HA -0.092 4.249 4.350 -0.015 0.000 0.266 148 T C 1.925 176.459 174.700 -0.278 0.000 1.040 148 T CA 0.738 62.630 62.100 -0.346 0.000 1.141 148 T CB -0.117 68.486 68.868 -0.442 0.000 0.868 148 T HN 0.092 nan 8.240 nan 0.000 0.444 149 L N 0.143 121.167 121.223 -0.332 0.000 2.056 149 L HA -0.027 4.304 4.340 -0.015 0.000 0.207 149 L C 2.709 179.451 176.870 -0.213 0.000 1.078 149 L CA 1.248 55.893 54.840 -0.325 0.000 0.749 149 L CB -0.520 41.263 42.059 -0.460 0.000 0.901 149 L HN 0.297 nan 8.230 nan 0.000 0.433 150 M N -0.611 118.875 119.600 -0.189 0.000 2.132 150 M HA -0.155 4.316 4.480 -0.015 0.000 0.263 150 M C 2.528 178.763 176.300 -0.109 0.000 1.065 150 M CA 1.697 56.919 55.300 -0.131 0.000 1.122 150 M CB -0.472 32.062 32.600 -0.110 0.000 1.365 150 M HN 0.301 nan 8.290 nan 0.000 0.411 151 A N 1.225 123.973 122.820 -0.120 0.000 1.978 151 A HA -0.186 4.125 4.320 -0.015 0.000 0.220 151 A C 2.029 179.566 177.584 -0.078 0.000 1.170 151 A CA 1.811 53.792 52.037 -0.093 0.000 0.636 151 A CB -0.657 18.282 19.000 -0.102 0.000 0.810 151 A HN 0.654 nan 8.150 nan 0.000 0.448 152 R N -1.629 118.817 120.500 -0.090 0.000 2.507 152 R HA 0.159 4.491 4.340 -0.015 0.000 0.298 152 R C -0.855 175.407 176.300 -0.063 0.000 0.999 152 R CA 0.451 56.511 56.100 -0.067 0.000 1.082 152 R CB -0.206 30.055 30.300 -0.066 0.000 1.246 152 R HN 0.154 nan 8.270 nan 0.000 0.553 153 D N 1.347 121.705 120.400 -0.071 0.000 2.837 153 D HA -0.195 4.437 4.640 -0.015 0.000 0.230 153 D C -0.520 175.744 176.300 -0.060 0.000 1.152 153 D CA 1.326 55.289 54.000 -0.062 0.000 0.736 153 D CB -0.893 39.880 40.800 -0.044 0.000 1.084 153 D HN 0.693 nan 8.370 nan 0.000 0.429 154 E N 0.459 120.611 120.200 -0.079 0.000 2.331 154 E HA 0.218 4.559 4.350 -0.015 0.000 0.272 154 E C -0.002 176.550 176.600 -0.080 0.000 1.036 154 E CA -0.418 55.944 56.400 -0.064 0.000 0.864 154 E CB 0.762 30.419 29.700 -0.073 0.000 1.035 154 E HN -0.102 nan 8.360 nan 0.000 0.408 155 K N 3.823 124.200 120.400 -0.038 0.000 2.156 155 K HA 0.491 4.802 4.320 -0.015 0.000 0.254 155 K C -0.430 176.158 176.600 -0.020 0.000 0.950 155 K CA -0.739 55.518 56.287 -0.049 0.000 0.849 155 K CB 1.587 34.058 32.500 -0.048 0.000 1.100 155 K HN 0.523 nan 8.250 nan 0.000 0.434 156 I N 1.267 121.807 120.570 -0.050 0.000 2.465 156 I HA 0.137 4.298 4.170 -0.015 0.000 0.291 156 I C 0.923 176.974 176.117 -0.109 0.000 1.014 156 I CA -0.329 60.960 61.300 -0.018 0.000 1.093 156 I CB 2.262 40.267 38.000 0.009 0.000 1.267 156 I HN 0.602 nan 8.210 nan 0.000 0.431 157 T N 3.829 118.276 114.554 -0.178 0.000 2.953 157 T HA 0.122 4.463 4.350 -0.015 0.000 0.247 157 T C -0.359 174.019 174.700 -0.538 0.000 1.029 157 T CA 1.059 62.895 62.100 -0.440 0.000 1.144 157 T CB 0.020 68.509 68.868 -0.632 0.000 0.870 157 T HN 0.313 nan 8.240 nan 0.000 0.446 158 Y N -0.454 119.807 120.300 -0.063 0.000 2.545 158 Y HA 0.644 5.192 4.550 -0.004 0.000 0.348 158 Y C -0.473 175.364 175.900 -0.104 0.000 1.002 158 Y CA -2.109 55.937 58.100 -0.089 0.000 1.039 158 Y CB 1.578 39.977 38.460 -0.103 0.000 1.271 158 Y HN 0.088 nan 8.280 nan 0.000 0.467 159 C N 4.162 123.494 119.300 0.052 0.000 2.608 159 C HA 0.732 5.184 4.460 -0.015 0.000 0.325 159 C C -1.119 173.867 174.990 -0.007 0.000 1.147 159 C CA -0.766 58.244 59.018 -0.013 0.000 1.359 159 C CB 0.222 27.944 27.740 -0.031 0.000 1.912 159 C HN 0.840 nan 8.230 nan 0.000 0.466 160 M N 7.145 126.747 119.600 0.002 0.000 2.061 160 M HA 0.598 5.070 4.480 -0.015 0.000 0.346 160 M C -1.102 175.293 176.300 0.159 0.000 1.112 160 M CA -0.192 55.179 55.300 0.120 0.000 1.021 160 M CB 0.884 33.614 32.600 0.216 0.000 1.530 160 M HN 0.451 nan 8.290 nan 0.000 0.437 161 V N 5.347 125.347 119.914 0.143 0.000 2.406 161 V HA 0.461 4.572 4.120 -0.015 0.000 0.272 161 V C 1.209 177.392 176.094 0.148 0.000 1.043 161 V CA -0.295 62.089 62.300 0.140 0.000 0.915 161 V CB 0.665 32.569 31.823 0.135 0.000 0.988 161 V HN 1.016 nan 8.190 nan 0.000 0.466 162 G N 3.443 112.293 108.800 0.084 0.000 3.424 162 G HA2 0.079 4.030 3.960 -0.015 0.000 0.263 162 G HA3 0.079 4.030 3.960 -0.015 0.000 0.263 162 G C 0.373 175.296 174.900 0.038 0.000 1.310 162 G CA -0.315 44.817 45.100 0.052 0.000 1.089 162 G HN 0.646 nan 8.290 nan 0.000 0.534 163 E N 1.835 122.077 120.200 0.069 0.000 2.413 163 E HA 0.073 4.414 4.350 -0.015 0.000 0.263 163 E C -2.188 174.404 176.600 -0.013 0.000 1.015 163 E CA -1.618 54.815 56.400 0.056 0.000 0.916 163 E CB 1.009 30.773 29.700 0.106 0.000 0.947 163 E HN 0.171 nan 8.360 nan 0.000 0.440 164 P HA -0.032 nan 4.420 nan 0.000 0.264 164 P C 0.361 177.604 177.300 -0.096 0.000 1.229 164 P CA 0.321 63.355 63.100 -0.111 0.000 0.780 164 P CB 0.497 32.142 31.700 -0.091 0.000 0.808 165 S N 1.273 116.883 115.700 -0.151 0.000 2.497 165 S HA 0.086 4.547 4.470 -0.015 0.000 0.218 165 S C 0.817 175.394 174.600 -0.039 0.000 1.023 165 S CA -0.064 58.101 58.200 -0.059 0.000 0.913 165 S CB -0.252 62.955 63.200 0.011 0.000 0.800 165 S HN 0.324 nan 8.310 nan 0.000 0.505 166 S N 1.643 117.288 115.700 -0.091 0.000 2.548 166 S HA 0.679 5.140 4.470 -0.015 0.000 0.277 166 S C 1.177 175.765 174.600 -0.019 0.000 1.315 166 S CA -0.101 58.087 58.200 -0.020 0.000 1.050 166 S CB 1.395 64.579 63.200 -0.027 0.000 0.918 166 S HN 0.601 nan 8.310 nan 0.000 0.497 167 A N 3.495 126.318 122.820 0.004 0.000 1.862 167 A HA 0.174 4.485 4.320 -0.015 0.000 0.211 167 A C 1.721 179.300 177.584 -0.007 0.000 1.220 167 A CA 0.626 52.661 52.037 -0.003 0.000 0.616 167 A CB -0.058 18.945 19.000 0.005 0.000 0.878 167 A HN 0.736 nan 8.150 nan 0.000 0.453 168 K N -1.919 118.481 120.400 0.001 0.000 2.493 168 K HA 0.204 4.515 4.320 -0.015 0.000 0.201 168 K C -0.614 175.986 176.600 -0.000 0.000 1.355 168 K CA -0.013 56.272 56.287 -0.003 0.000 0.953 168 K CB 0.551 33.051 32.500 0.000 0.000 1.316 168 K HN 0.285 nan 8.250 nan 0.000 0.522 169 N N 1.286 119.993 118.700 0.011 0.000 2.238 169 N HA 0.167 4.898 4.740 -0.015 0.000 0.302 169 N C -1.266 174.266 175.510 0.037 0.000 1.072 169 N CA -0.637 52.422 53.050 0.016 0.000 0.792 169 N CB 2.243 40.740 38.487 0.017 0.000 1.425 169 N HN -0.091 nan 8.380 nan 0.000 0.478 170 L N 1.567 122.813 121.223 0.038 0.000 2.640 170 L HA 0.140 4.471 4.340 -0.015 0.000 0.280 170 L C 1.329 178.289 176.870 0.150 0.000 1.229 170 L CA 1.564 56.453 54.840 0.082 0.000 0.919 170 L CB -0.670 41.426 42.059 0.062 0.000 1.168 170 L HN 0.937 nan 8.230 nan 0.000 0.496 171 G N 2.741 111.728 108.800 0.311 0.000 2.194 171 G HA2 -0.294 3.658 3.960 -0.015 0.000 0.236 171 G HA3 -0.294 3.658 3.960 -0.015 0.000 0.236 171 G C 0.624 175.617 174.900 0.156 0.000 0.987 171 G CA 0.482 45.740 45.100 0.263 0.000 0.635 171 G HN 0.873 nan 8.290 nan 0.000 0.520 172 D N 0.077 120.561 120.400 0.140 0.000 2.317 172 D HA 0.232 4.863 4.640 -0.015 0.000 0.211 172 D C 0.857 177.209 176.300 0.086 0.000 0.966 172 D CA 1.050 55.097 54.000 0.080 0.000 0.876 172 D CB 0.146 40.976 40.800 0.050 0.000 0.927 172 D HN 0.594 nan 8.370 nan 0.000 0.519 173 V N 0.546 120.545 119.914 0.143 0.000 2.686 173 V HA 0.396 4.507 4.120 -0.015 0.000 0.306 173 V C -0.602 175.630 176.094 0.230 0.000 1.065 173 V CA -1.049 61.330 62.300 0.132 0.000 0.894 173 V CB 2.573 34.449 31.823 0.087 0.000 1.004 173 V HN -0.100 nan 8.190 nan 0.000 0.424 174 V N 4.459 124.480 119.914 0.178 0.000 2.555 174 V HA 0.550 4.661 4.120 -0.015 0.000 0.302 174 V C -0.305 175.876 176.094 0.144 0.000 1.038 174 V CA -1.010 61.422 62.300 0.219 0.000 0.887 174 V CB 2.253 34.160 31.823 0.140 0.000 0.991 174 V HN 0.724 nan 8.190 nan 0.000 0.434 175 K N 4.443 124.939 120.400 0.160 0.000 2.227 175 K HA 0.332 4.644 4.320 -0.015 0.000 0.280 175 K C 0.410 177.099 176.600 0.148 0.000 1.041 175 K CA -0.235 56.123 56.287 0.118 0.000 0.905 175 K CB 0.851 33.423 32.500 0.121 0.000 1.068 175 K HN 0.801 nan 8.250 nan 0.000 0.470 176 N N 0.721 119.463 118.700 0.070 0.000 2.197 176 N HA 0.093 4.824 4.740 -0.015 0.000 0.228 176 N C -0.010 175.506 175.510 0.011 0.000 1.212 176 N CA -0.379 52.733 53.050 0.104 0.000 0.883 176 N CB 1.145 39.639 38.487 0.011 0.000 1.107 176 N HN 0.510 nan 8.380 nan 0.000 0.519 177 G N -0.144 108.519 108.800 -0.228 0.000 2.703 177 G HA2 0.627 4.578 3.960 -0.015 0.000 0.294 177 G HA3 0.627 4.578 3.960 -0.015 0.000 0.294 177 G C -1.499 173.002 174.900 -0.665 0.000 1.451 177 G CA -0.666 44.040 45.100 -0.657 0.000 0.869 177 G HN 0.066 nan 8.290 nan 0.000 0.516 178 R N 0.055 120.030 120.500 -0.874 0.000 2.739 178 R HA 0.464 4.795 4.340 -0.015 0.000 0.271 178 R C -0.413 175.730 176.300 -0.261 0.000 1.010 178 R CA -0.929 54.958 56.100 -0.355 0.000 0.897 178 R CB 2.263 32.380 30.300 -0.305 0.000 1.236 178 R HN 0.660 nan 8.270 nan 0.000 0.466 179 R N -0.230 120.149 120.500 -0.201 0.000 2.531 179 R HA 0.407 4.738 4.340 -0.015 0.000 0.273 179 R C 0.788 176.835 176.300 -0.422 0.000 1.070 179 R CA -0.164 55.690 56.100 -0.409 0.000 1.112 179 R CB 0.706 30.832 30.300 -0.291 0.000 1.049 179 R HN 0.721 nan 8.270 nan 0.000 0.508 180 G N -0.262 108.119 108.800 -0.697 0.000 2.547 180 G HA2 0.314 4.265 3.960 -0.015 0.000 0.291 180 G HA3 0.314 4.265 3.960 -0.015 0.000 0.291 180 G C -0.910 173.712 174.900 -0.463 0.000 1.211 180 G CA -0.274 44.383 45.100 -0.737 0.000 0.950 180 G HN 0.386 nan 8.290 nan 0.000 0.504 181 S N -0.866 114.733 115.700 -0.168 0.000 2.575 181 S HA 0.608 5.069 4.470 -0.015 0.000 0.278 181 S C -1.199 173.510 174.600 0.181 0.000 1.139 181 S CA -0.687 57.538 58.200 0.042 0.000 0.954 181 S CB 0.968 64.180 63.200 0.020 0.000 1.054 181 S HN 0.706 nan 8.310 nan 0.000 0.483 182 I N 3.716 124.419 120.570 0.222 0.000 2.569 182 I HA 0.544 4.706 4.170 -0.015 0.000 0.290 182 I C -1.091 175.127 176.117 0.168 0.000 1.088 182 I CA -0.136 61.286 61.300 0.203 0.000 1.047 182 I CB 2.250 40.342 38.000 0.153 0.000 1.237 182 I HN 0.593 nan 8.210 nan 0.000 0.421 183 T N 5.614 120.255 114.554 0.146 0.000 2.779 183 T HA 0.523 4.864 4.350 -0.015 0.000 0.280 183 T C -0.018 174.587 174.700 -0.159 0.000 0.987 183 T CA -0.497 61.591 62.100 -0.020 0.000 0.966 183 T CB 1.379 70.231 68.868 -0.027 0.000 0.933 183 T HN 0.744 nan 8.240 nan 0.000 0.442 184 G N 2.575 110.889 108.800 -0.811 0.000 2.319 184 G HA2 0.344 4.295 3.960 -0.015 0.000 0.308 184 G HA3 0.344 4.295 3.960 -0.015 0.000 0.308 184 G C -0.132 174.150 174.900 -1.030 0.000 1.117 184 G CA -0.691 43.520 45.100 -1.482 0.000 0.903 184 G HN 0.694 nan 8.290 nan 0.000 0.436 185 N N 2.506 120.868 118.700 -0.562 0.000 2.678 185 N HA 0.137 4.868 4.740 -0.015 0.000 0.231 185 N C -0.998 174.452 175.510 -0.100 0.000 1.038 185 N CA -0.470 52.469 53.050 -0.186 0.000 0.932 185 N CB 2.245 40.835 38.487 0.171 0.000 1.176 185 N HN 0.285 nan 8.380 nan 0.000 0.511 186 L N 2.925 123.992 121.223 -0.260 0.000 2.289 186 L HA 0.396 4.727 4.340 -0.015 0.000 0.285 186 L C -1.326 175.467 176.870 -0.128 0.000 1.049 186 L CA -0.588 54.191 54.840 -0.102 0.000 0.804 186 L CB 0.304 42.331 42.059 -0.052 0.000 1.195 186 L HN 0.295 nan 8.230 nan 0.000 0.428 187 Y N 5.850 126.224 120.300 0.124 0.000 2.376 187 Y HA 0.494 5.035 4.550 -0.015 0.000 0.326 187 Y C -0.141 175.834 175.900 0.125 0.000 0.970 187 Y CA -0.550 57.643 58.100 0.154 0.000 1.248 187 Y CB 1.249 39.786 38.460 0.128 0.000 1.117 187 Y HN 0.426 nan 8.280 nan 0.000 0.476 188 I N 4.543 125.219 120.570 0.177 0.000 2.342 188 I HA 0.207 4.369 4.170 -0.015 0.000 0.291 188 I C -0.226 175.972 176.117 0.136 0.000 1.010 188 I CA -0.477 60.899 61.300 0.128 0.000 1.308 188 I CB 0.927 38.946 38.000 0.032 0.000 1.400 188 I HN 0.507 nan 8.210 nan 0.000 0.488 189 Q N 4.348 124.223 119.800 0.126 0.000 2.227 189 Q HA 0.457 4.788 4.340 -0.015 0.000 0.245 189 Q C 0.750 176.795 176.000 0.076 0.000 0.926 189 Q CA -0.384 55.478 55.803 0.098 0.000 0.895 189 Q CB 1.553 30.335 28.738 0.073 0.000 1.230 189 Q HN 0.966 nan 8.270 nan 0.000 0.450 190 G N 1.151 109.990 108.800 0.066 0.000 2.132 190 G HA2 -0.224 3.728 3.960 -0.015 0.000 0.228 190 G HA3 -0.224 3.728 3.960 -0.015 0.000 0.228 190 G C 0.131 175.063 174.900 0.053 0.000 1.000 190 G CA 0.392 45.523 45.100 0.052 0.000 0.693 190 G HN 0.694 nan 8.290 nan 0.000 0.515 200 L N 1.436 122.582 121.223 -0.128 0.000 2.079 200 L HA -0.051 4.281 4.340 -0.015 0.000 0.210 200 L C 2.691 179.467 176.870 -0.156 0.000 1.081 200 L CA 1.561 56.337 54.840 -0.107 0.000 0.752 200 L CB -0.443 41.514 42.059 -0.171 0.000 0.896 200 L HN 0.558 nan 8.230 nan 0.000 0.433 201 A N -0.513 122.208 122.820 -0.165 0.000 2.121 201 A HA -0.153 4.158 4.320 -0.015 0.000 0.218 201 A C 2.068 179.688 177.584 0.061 0.000 1.154 201 A CA 1.165 53.114 52.037 -0.146 0.000 0.679 201 A CB -0.329 18.638 19.000 -0.054 0.000 0.795 201 A HN 0.475 nan 8.150 nan 0.000 0.458 202 E N 0.238 120.469 120.200 0.052 0.000 2.481 202 E HA -0.043 4.298 4.350 -0.015 0.000 0.195 202 E C 0.257 176.916 176.600 0.099 0.000 1.047 202 E CA -0.463 55.991 56.400 0.090 0.000 0.867 202 E CB -0.090 29.657 29.700 0.078 0.000 0.858 202 E HN 0.547 nan 8.360 nan 0.000 0.513 203 N N 2.260 121.013 118.700 0.088 0.000 2.223 203 N HA -0.080 4.651 4.740 -0.015 0.000 0.271 203 N C -1.867 173.718 175.510 0.124 0.000 1.315 203 N CA -0.648 52.460 53.050 0.097 0.000 0.835 203 N CB 0.972 39.509 38.487 0.084 0.000 1.066 203 N HN -0.109 nan 8.380 nan 0.000 0.486 204 P HA -0.043 nan 4.420 nan 0.000 0.220 204 P C 1.393 178.738 177.300 0.076 0.000 1.148 204 P CA 0.919 64.068 63.100 0.082 0.000 0.803 204 P CB 0.262 32.002 31.700 0.068 0.000 0.782 205 I N -1.433 119.186 120.570 0.081 0.000 2.394 205 I HA -0.238 3.923 4.170 -0.015 0.000 0.251 205 I C 2.522 178.685 176.117 0.077 0.000 1.136 205 I CA 1.286 62.626 61.300 0.067 0.000 1.425 205 I CB -0.654 37.382 38.000 0.060 0.000 1.079 205 I HN 0.007 nan 8.210 nan 0.000 0.425 206 H N 1.478 120.559 119.070 0.018 0.000 2.353 206 H HA -0.134 4.413 4.556 -0.015 0.000 0.300 206 H C 2.122 177.455 175.328 0.007 0.000 1.090 206 H CA 1.799 57.853 56.048 0.010 0.000 1.327 206 H CB 0.127 29.897 29.762 0.014 0.000 1.383 206 H HN 0.121 nan 8.280 nan 0.000 0.508 207 K N -0.203 120.201 120.400 0.005 0.000 2.097 207 K HA -0.030 4.281 4.320 -0.015 0.000 0.205 207 K C 2.385 178.947 176.600 -0.064 0.000 1.050 207 K CA 0.943 57.211 56.287 -0.031 0.000 0.938 207 K CB -0.047 32.494 32.500 0.069 0.000 0.718 207 K HN 0.348 nan 8.250 nan 0.000 0.442 208 A N 1.463 124.270 122.820 -0.022 0.000 1.933 208 A HA -0.099 4.212 4.320 -0.015 0.000 0.218 208 A C 2.356 179.940 177.584 0.000 0.000 1.175 208 A CA 1.809 53.854 52.037 0.013 0.000 0.628 208 A CB -0.646 18.368 19.000 0.024 0.000 0.814 208 A HN 0.324 nan 8.150 nan 0.000 0.444 209 A N -0.336 122.430 122.820 -0.089 0.000 1.929 209 A HA 0.066 4.377 4.320 -0.015 0.000 0.216 209 A C 2.132 179.582 177.584 -0.223 0.000 1.176 209 A CA 1.219 53.179 52.037 -0.128 0.000 0.628 209 A CB -0.540 18.389 19.000 -0.119 0.000 0.816 209 A HN 0.453 nan 8.150 nan 0.000 0.444 210 L N -1.719 119.302 121.223 -0.337 0.000 2.012 210 L HA -0.214 4.117 4.340 -0.015 0.000 0.210 210 L C 2.502 179.003 176.870 -0.616 0.000 1.073 210 L CA 1.961 56.526 54.840 -0.458 0.000 0.748 210 L CB -0.635 41.136 42.059 -0.479 0.000 0.891 210 L HN 0.543 nan 8.230 nan 0.000 0.431 211 F N 0.514 120.060 119.950 -0.673 0.000 2.069 211 F HA -0.282 4.236 4.527 -0.015 0.000 0.298 211 F C 2.244 177.870 175.800 -0.291 0.000 1.113 211 F CA 1.599 59.305 58.000 -0.489 0.000 1.214 211 F CB -0.392 38.449 39.000 -0.265 0.000 0.978 211 F HN -0.094 nan 8.300 nan 0.000 0.474 212 L N 0.749 121.736 121.223 -0.393 0.000 2.127 212 L HA -0.218 4.113 4.340 -0.015 0.000 0.211 212 L C 2.508 179.158 176.870 -0.367 0.000 1.089 212 L CA 1.919 56.509 54.840 -0.418 0.000 0.757 212 L CB -1.215 40.754 42.059 -0.150 0.000 0.899 212 L HN 0.391 nan 8.230 nan 0.000 0.434 213 Q N -0.146 119.476 119.800 -0.296 0.000 2.049 213 Q HA -0.255 4.076 4.340 -0.015 0.000 0.198 213 Q C 2.152 178.022 176.000 -0.216 0.000 0.971 213 Q CA 2.041 57.715 55.803 -0.216 0.000 0.833 213 Q CB -0.135 28.497 28.738 -0.176 0.000 0.896 213 Q HN 0.730 nan 8.270 nan 0.000 0.434 214 E N -0.140 119.907 120.200 -0.256 0.000 2.085 214 E HA -0.201 4.140 4.350 -0.015 0.000 0.194 214 E C 2.198 178.633 176.600 -0.275 0.000 0.994 214 E CA 1.135 57.419 56.400 -0.194 0.000 0.801 214 E CB -0.126 29.532 29.700 -0.069 0.000 0.743 214 E HN 0.262 nan 8.360 nan 0.000 0.453 215 L N 0.894 121.817 121.223 -0.500 0.000 2.017 215 L HA -0.154 4.177 4.340 -0.015 0.000 0.208 215 L C 2.499 179.239 176.870 -0.216 0.000 1.073 215 L CA 2.569 57.116 54.840 -0.489 0.000 0.745 215 L CB -0.829 40.721 42.059 -0.848 0.000 0.894 215 L HN 0.318 nan 8.230 nan 0.000 0.432 216 T N -5.149 109.284 114.554 -0.202 0.000 3.160 216 T HA -0.027 4.314 4.350 -0.015 0.000 0.257 216 T C 1.222 175.887 174.700 -0.058 0.000 1.147 216 T CA 0.871 62.917 62.100 -0.089 0.000 1.064 216 T CB -0.831 67.980 68.868 -0.094 0.000 0.949 216 T HN 0.533 nan 8.240 nan 0.000 0.526 217 T N -2.427 112.076 114.554 -0.084 0.000 3.084 217 T HA 0.278 4.619 4.350 -0.015 0.000 0.270 217 T C -0.032 174.604 174.700 -0.105 0.000 1.008 217 T CA -0.790 61.264 62.100 -0.077 0.000 0.900 217 T CB -0.602 68.220 68.868 -0.076 0.000 1.084 217 T HN 0.397 nan 8.240 nan 0.000 0.538 218 Y N 2.883 123.003 120.300 -0.300 0.000 2.359 218 Y HA 0.384 4.925 4.550 -0.015 0.000 0.330 218 Y C 0.441 176.012 175.900 -0.548 0.000 1.143 218 Y CA -0.908 56.908 58.100 -0.473 0.000 1.318 218 Y CB 0.805 38.836 38.460 -0.714 0.000 1.234 218 Y HN 0.173 nan 8.280 nan 0.000 0.522 219 Q N 5.829 124.959 119.800 -1.116 0.000 2.406 219 Q HA 0.106 4.437 4.340 -0.015 0.000 0.242 219 Q C -0.383 175.076 176.000 -0.901 0.000 1.036 219 Q CA -0.365 54.997 55.803 -0.735 0.000 0.904 219 Q CB 0.343 28.803 28.738 -0.463 0.000 1.244 219 Q HN 1.018 nan 8.270 nan 0.000 0.478 220 W N 3.362 124.496 121.300 -0.276 0.000 2.381 220 W HA -0.090 4.562 4.660 -0.014 0.000 0.301 220 W C 0.275 176.750 176.519 -0.074 0.000 1.205 220 W CA 0.891 58.194 57.345 -0.070 0.000 1.285 220 W CB 0.353 29.850 29.460 0.062 0.000 1.133 220 W HN 0.707 nan 8.180 nan 0.000 0.521 221 D N -4.075 116.407 120.400 0.136 0.000 2.769 221 D HA 0.059 4.690 4.640 -0.015 0.000 0.309 221 D C 0.063 176.392 176.300 0.048 0.000 1.315 221 D CA -0.840 53.203 54.000 0.072 0.000 0.780 221 D CB 0.473 41.342 40.800 0.116 0.000 1.312 221 D HN -0.179 nan 8.370 nan 0.000 0.437 222 K N 0.385 120.807 120.400 0.037 0.000 2.374 222 K HA 0.350 4.661 4.320 -0.015 0.000 0.196 222 K C 0.891 177.526 176.600 0.058 0.000 1.023 222 K CA 0.676 56.982 56.287 0.031 0.000 1.103 222 K CB -0.499 32.008 32.500 0.012 0.000 0.848 222 K HN 0.790 nan 8.250 nan 0.000 0.528 223 G N 1.294 110.146 108.800 0.087 0.000 2.553 223 G HA2 -0.348 3.603 3.960 -0.015 0.000 0.242 223 G HA3 -0.348 3.603 3.960 -0.015 0.000 0.242 223 G C -0.677 174.300 174.900 0.130 0.000 1.277 223 G CA 0.050 45.224 45.100 0.123 0.000 0.910 223 G HN 0.706 nan 8.290 nan 0.000 0.576 224 N N -2.367 116.428 118.700 0.159 0.000 3.449 224 N HA 0.504 5.236 4.740 -0.015 0.000 0.312 224 N C 0.593 176.112 175.510 0.016 0.000 1.582 224 N CA 0.411 53.534 53.050 0.123 0.000 0.850 224 N CB 0.330 38.953 38.487 0.227 0.000 1.822 224 N HN 0.693 nan 8.380 nan 0.000 0.577 225 E N -0.687 119.429 120.200 -0.140 0.000 2.204 225 E HA 0.070 4.411 4.350 -0.015 0.000 0.195 225 E C 0.225 176.465 176.600 -0.600 0.000 0.990 225 E CA 1.594 57.707 56.400 -0.477 0.000 0.821 225 E CB -0.267 28.936 29.700 -0.827 0.000 0.750 225 E HN 0.572 nan 8.360 nan 0.000 0.477 226 F N -1.596 118.294 119.950 -0.100 0.000 2.731 226 F HA 0.332 4.852 4.527 -0.012 0.000 0.298 226 F C -0.040 175.457 175.800 -0.504 0.000 1.106 226 F CA -0.138 57.666 58.000 -0.326 0.000 1.329 226 F CB 0.407 39.125 39.000 -0.469 0.000 1.100 226 F HN -0.186 nan 8.300 nan 0.000 0.592 227 F N 0.740 120.754 119.950 0.106 0.000 2.578 227 F HA 0.476 4.993 4.527 -0.016 0.000 0.311 227 F C -2.315 173.500 175.800 0.025 0.000 1.094 227 F CA -3.039 54.991 58.000 0.050 0.000 0.923 227 F CB 1.384 40.412 39.000 0.047 0.000 1.230 227 F HN -0.353 nan 8.300 nan 0.000 0.450 228 P HA 0.262 nan 4.420 nan 0.000 0.277 228 P C -2.808 174.571 177.300 0.131 0.000 1.276 228 P CA -1.431 61.748 63.100 0.132 0.000 0.788 228 P CB 0.080 31.838 31.700 0.096 0.000 1.114 229 P HA 0.122 nan 4.420 nan 0.000 0.274 229 P C -0.219 177.138 177.300 0.094 0.000 1.231 229 P CA 0.195 63.352 63.100 0.095 0.000 0.790 229 P CB -0.263 31.486 31.700 0.081 0.000 0.951 230 T N 1.742 116.359 114.554 0.105 0.000 2.866 230 T HA 0.201 4.542 4.350 -0.015 0.000 0.293 230 T C 0.557 175.323 174.700 0.111 0.000 1.005 230 T CA 0.465 62.618 62.100 0.090 0.000 1.162 230 T CB -0.492 68.441 68.868 0.107 0.000 0.968 230 T HN 0.492 nan 8.240 nan 0.000 0.530 231 S N 3.472 119.211 115.700 0.065 0.000 2.578 231 S HA 0.777 5.238 4.470 -0.015 0.000 0.301 231 S C -0.854 173.783 174.600 0.062 0.000 1.091 231 S CA -1.106 57.145 58.200 0.085 0.000 1.032 231 S CB 1.574 64.815 63.200 0.068 0.000 1.064 231 S HN 0.606 nan 8.310 nan 0.000 0.508 232 L N 1.607 122.895 121.223 0.109 0.000 2.386 232 L HA 0.607 4.938 4.340 -0.015 0.000 0.271 232 L C -0.791 176.147 176.870 0.113 0.000 0.993 232 L CA -0.306 54.605 54.840 0.120 0.000 0.819 232 L CB 1.994 44.177 42.059 0.206 0.000 1.294 232 L HN 0.955 nan 8.230 nan 0.000 0.414 233 Q N 4.953 124.825 119.800 0.119 0.000 2.340 233 Q HA 0.420 4.752 4.340 -0.015 0.000 0.268 233 Q C -1.419 174.655 176.000 0.123 0.000 1.031 233 Q CA -0.898 54.964 55.803 0.097 0.000 0.804 233 Q CB 1.744 30.528 28.738 0.076 0.000 1.286 233 Q HN 0.619 nan 8.270 nan 0.000 0.448 234 I N 3.983 124.606 120.570 0.088 0.000 2.347 234 I HA 0.130 4.291 4.170 -0.015 0.000 0.294 234 I C 0.774 176.920 176.117 0.048 0.000 1.090 234 I CA 0.259 61.606 61.300 0.078 0.000 1.314 234 I CB 0.309 38.331 38.000 0.036 0.000 1.423 234 I HN 0.835 nan 8.210 nan 0.000 0.503 235 A N 5.886 128.727 122.820 0.035 0.000 2.063 235 A HA 0.128 4.439 4.320 -0.015 0.000 0.211 235 A C 0.805 178.397 177.584 0.013 0.000 1.177 235 A CA 0.373 52.424 52.037 0.024 0.000 0.759 235 A CB 0.026 19.038 19.000 0.020 0.000 0.857 235 A HN 0.722 nan 8.150 nan 0.000 0.468 236 N N -1.397 117.286 118.700 -0.028 0.000 2.452 236 N HA 0.543 5.275 4.740 -0.015 0.000 0.277 236 N C -1.757 173.706 175.510 -0.077 0.000 1.078 236 N CA -0.403 52.637 53.050 -0.017 0.000 0.947 236 N CB 1.472 39.980 38.487 0.035 0.000 1.655 236 N HN 0.080 nan 8.380 nan 0.000 0.490 237 I N 2.252 122.832 120.570 0.017 0.000 2.466 237 I HA 0.333 4.494 4.170 -0.015 0.000 0.289 237 I C -1.083 175.127 176.117 0.155 0.000 1.026 237 I CA -0.697 60.617 61.300 0.024 0.000 1.078 237 I CB 1.819 39.823 38.000 0.007 0.000 1.249 237 I HN 0.488 nan 8.210 nan 0.000 0.429 238 H N 5.670 124.791 119.070 0.085 0.000 3.018 238 H HA 0.725 5.272 4.556 -0.015 0.000 0.334 238 H C -1.923 173.466 175.328 0.102 0.000 0.983 238 H CA -0.473 55.645 56.048 0.118 0.000 1.363 238 H CB 2.005 31.878 29.762 0.186 0.000 1.668 238 H HN 0.753 nan 8.280 nan 0.000 0.513 239 A N 3.146 125.901 122.820 -0.108 0.000 2.398 239 A HA 0.705 5.016 4.320 -0.015 0.000 0.301 239 A C -0.005 177.473 177.584 -0.178 0.000 1.041 239 A CA -0.092 51.921 52.037 -0.040 0.000 0.711 239 A CB 1.253 20.259 19.000 0.010 0.000 1.240 239 A HN 1.204 nan 8.150 nan 0.000 0.420 240 G N 0.776 109.535 108.800 -0.068 0.000 2.712 240 G HA2 0.225 4.176 3.960 -0.015 0.000 0.686 240 G HA3 0.225 4.176 3.960 -0.015 0.000 0.686 240 G C 0.306 175.190 174.900 -0.027 0.000 1.181 240 G CA 0.371 45.444 45.100 -0.045 0.000 0.762 240 G HN 2.053 nan 8.290 nan 0.000 0.641 241 T N -1.149 113.432 114.554 0.044 0.000 3.107 241 T HA 0.477 4.818 4.350 -0.015 0.000 0.249 241 T C 2.121 176.850 174.700 0.048 0.000 1.096 241 T CA 1.565 63.716 62.100 0.086 0.000 1.012 241 T CB 0.343 69.253 68.868 0.071 0.000 0.977 241 T HN 2.759 nan 8.240 nan 0.000 0.527 242 G N 1.558 110.363 108.800 0.009 0.000 2.238 242 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.217 242 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.217 242 G C 0.361 175.265 174.900 0.007 0.000 0.996 242 G CA -0.027 45.077 45.100 0.007 0.000 0.632 242 G HN 1.257 nan 8.290 nan 0.000 0.503 243 S N 0.671 116.378 115.700 0.011 0.000 2.560 243 S HA 0.497 4.958 4.470 -0.015 0.000 0.284 243 S C 0.179 174.782 174.600 0.004 0.000 1.327 243 S CA 0.285 58.490 58.200 0.009 0.000 1.055 243 S CB 1.819 65.026 63.200 0.012 0.000 0.868 243 S HN 0.639 nan 8.310 nan 0.000 0.506 244 N N 1.401 120.104 118.700 0.004 0.000 2.495 244 N HA 0.248 4.979 4.740 -0.015 0.000 0.280 244 N C -0.247 175.266 175.510 0.005 0.000 1.168 244 N CA -0.288 52.764 53.050 0.003 0.000 0.978 244 N CB -0.111 38.378 38.487 0.003 0.000 1.191 244 N HN 0.876 nan 8.380 nan 0.000 0.497 245 N N -1.174 117.529 118.700 0.005 0.000 2.741 245 N HA -0.172 4.559 4.740 -0.015 0.000 0.250 245 N C -1.558 173.956 175.510 0.008 0.000 1.115 245 N CA 0.547 53.601 53.050 0.006 0.000 0.724 245 N CB -1.025 37.465 38.487 0.006 0.000 1.090 245 N HN 0.157 nan 8.380 nan 0.000 0.558 246 V N 0.941 120.860 119.914 0.009 0.000 2.482 246 V HA 0.425 4.536 4.120 -0.015 0.000 0.295 246 V C 0.466 176.568 176.094 0.013 0.000 1.026 246 V CA -0.751 61.556 62.300 0.011 0.000 0.856 246 V CB 1.696 33.527 31.823 0.013 0.000 1.001 246 V HN 0.118 nan 8.190 nan 0.000 0.424 247 I N 6.831 127.411 120.570 0.016 0.000 2.588 247 I HA 0.272 4.433 4.170 -0.015 0.000 0.283 247 I C -1.832 174.299 176.117 0.025 0.000 1.119 247 I CA -1.238 60.074 61.300 0.020 0.000 1.419 247 I CB 1.140 39.153 38.000 0.022 0.000 1.394 247 I HN 0.460 nan 8.210 nan 0.000 0.562 248 P HA 0.212 nan 4.420 nan 0.000 0.277 248 P C -0.075 177.254 177.300 0.049 0.000 1.240 248 P CA -0.466 62.658 63.100 0.039 0.000 0.798 248 P CB 1.191 32.914 31.700 0.037 0.000 0.979 249 A N 1.322 124.177 122.820 0.058 0.000 2.021 249 A HA 0.036 4.347 4.320 -0.015 0.000 0.216 249 A C 0.658 178.290 177.584 0.080 0.000 1.163 249 A CA 1.097 53.170 52.037 0.060 0.000 0.676 249 A CB -0.181 18.850 19.000 0.053 0.000 0.818 249 A HN 0.535 nan 8.150 nan 0.000 0.453 250 E N -1.287 118.975 120.200 0.104 0.000 2.340 250 E HA 0.528 4.869 4.350 -0.015 0.000 0.273 250 E C -1.876 174.812 176.600 0.146 0.000 0.891 250 E CA -0.628 55.858 56.400 0.143 0.000 0.757 250 E CB 2.015 31.829 29.700 0.191 0.000 1.231 250 E HN 0.157 nan 8.360 nan 0.000 0.439 251 L N 2.729 124.037 121.223 0.143 0.000 2.372 251 L HA 0.382 4.713 4.340 -0.015 0.000 0.274 251 L C -1.567 175.371 176.870 0.113 0.000 0.988 251 L CA -0.746 54.167 54.840 0.121 0.000 0.833 251 L CB 1.003 43.105 42.059 0.071 0.000 1.236 251 L HN 0.464 nan 8.230 nan 0.000 0.410 252 Y N 5.948 126.216 120.300 -0.054 0.000 2.313 252 Y HA 0.731 5.272 4.550 -0.015 0.000 0.332 252 Y C -0.949 174.860 175.900 -0.150 0.000 1.071 252 Y CA -0.772 57.162 58.100 -0.277 0.000 1.169 252 Y CB 0.943 39.181 38.460 -0.370 0.000 1.192 252 Y HN 0.573 nan 8.280 nan 0.000 0.487 253 I N 6.488 126.657 120.570 -0.669 0.000 2.447 253 I HA 0.267 4.428 4.170 -0.015 0.000 0.287 253 I C -0.919 174.757 176.117 -0.736 0.000 1.023 253 I CA -0.723 60.270 61.300 -0.511 0.000 1.083 253 I CB 1.932 39.885 38.000 -0.078 0.000 1.245 253 I HN 0.552 nan 8.210 nan 0.000 0.434 254 Q N 7.146 126.512 119.800 -0.724 0.000 2.325 254 Q HA 0.565 4.896 4.340 -0.015 0.000 0.262 254 Q C -1.670 174.244 176.000 -0.143 0.000 0.968 254 Q CA -0.667 54.838 55.803 -0.497 0.000 0.877 254 Q CB 1.510 30.026 28.738 -0.370 0.000 1.253 254 Q HN 0.572 nan 8.270 nan 0.000 0.448 255 F N 1.141 121.006 119.950 -0.141 0.000 2.588 255 F HA 0.617 5.135 4.527 -0.015 0.000 0.314 255 F C -1.136 174.664 175.800 0.001 0.000 1.069 255 F CA -1.105 56.864 58.000 -0.051 0.000 0.931 255 F CB 1.412 40.402 39.000 -0.017 0.000 1.260 255 F HN 0.373 nan 8.300 nan 0.000 0.465 256 N N 2.492 121.293 118.700 0.168 0.000 2.258 256 N HA 0.549 5.280 4.740 -0.015 0.000 0.299 256 N C -2.247 173.354 175.510 0.152 0.000 1.047 256 N CA -0.433 52.683 53.050 0.110 0.000 0.814 256 N CB 2.125 40.652 38.487 0.066 0.000 1.413 256 N HN 0.722 nan 8.380 nan 0.000 0.478 257 L N 2.870 124.164 121.223 0.117 0.000 2.322 257 L HA 0.510 4.841 4.340 -0.015 0.000 0.281 257 L C 0.525 177.450 176.870 0.092 0.000 1.014 257 L CA -0.460 54.398 54.840 0.031 0.000 0.815 257 L CB 1.537 43.495 42.059 -0.169 0.000 1.247 257 L HN 0.341 nan 8.230 nan 0.000 0.421 258 R N 3.350 123.881 120.500 0.052 0.000 2.198 258 R HA 0.421 4.752 4.340 -0.015 0.000 0.339 258 R C -1.281 175.027 176.300 0.014 0.000 1.020 258 R CA -0.534 55.576 56.100 0.016 0.000 0.864 258 R CB 0.792 31.088 30.300 -0.007 0.000 1.105 258 R HN 0.598 nan 8.270 nan 0.000 0.463 259 Y N -0.010 120.191 120.300 -0.166 0.000 2.524 259 Y HA 0.604 5.145 4.550 -0.015 0.000 0.344 259 Y C 0.063 175.775 175.900 -0.312 0.000 1.012 259 Y CA -1.616 56.361 58.100 -0.205 0.000 1.068 259 Y CB 0.653 38.989 38.460 -0.207 0.000 1.249 259 Y HN 0.585 nan 8.280 nan 0.000 0.468 260 C N -0.366 118.793 119.300 -0.234 0.000 2.451 260 C HA 0.571 5.022 4.460 -0.015 0.000 0.391 260 C C 1.782 176.605 174.990 -0.279 0.000 1.286 260 C CA 0.165 58.802 59.018 -0.635 0.000 1.935 260 C CB 1.073 28.415 27.740 -0.663 0.000 2.188 260 C HN 1.090 nan 8.230 nan 0.000 0.523 261 T N -1.512 112.846 114.554 -0.327 0.000 3.025 261 T HA -0.095 4.246 4.350 -0.015 0.000 0.270 261 T C 1.085 175.820 174.700 0.059 0.000 1.126 261 T CA 1.468 63.545 62.100 -0.040 0.000 1.105 261 T CB -0.538 68.367 68.868 0.061 0.000 0.884 261 T HN 0.777 nan 8.240 nan 0.000 0.522 262 E N 1.258 121.499 120.200 0.068 0.000 2.265 262 E HA 0.038 4.379 4.350 -0.015 0.000 0.196 262 E C 1.266 177.925 176.600 0.099 0.000 0.996 262 E CA 0.560 57.017 56.400 0.096 0.000 0.832 262 E CB -0.263 29.499 29.700 0.104 0.000 0.756 262 E HN 0.754 nan 8.360 nan 0.000 0.491 263 V N -2.559 117.420 119.914 0.109 0.000 3.158 263 V HA 0.746 4.857 4.120 -0.015 0.000 0.311 263 V C -0.061 176.072 176.094 0.065 0.000 1.181 263 V CA -0.710 61.636 62.300 0.078 0.000 1.054 263 V CB 1.888 33.746 31.823 0.058 0.000 1.085 263 V HN 0.041 nan 8.190 nan 0.000 0.446 264 T N -2.109 112.417 114.554 -0.047 0.000 2.916 264 T HA 0.415 4.756 4.350 -0.015 0.000 0.292 264 T C 0.637 175.136 174.700 -0.335 0.000 1.064 264 T CA 0.202 62.266 62.100 -0.061 0.000 1.011 264 T CB 1.694 70.555 68.868 -0.011 0.000 1.152 264 T HN 0.987 nan 8.240 nan 0.000 0.510 265 D N 0.394 120.615 120.400 -0.297 0.000 2.149 265 D HA -0.213 4.418 4.640 -0.015 0.000 0.198 265 D C 1.387 177.476 176.300 -0.353 0.000 0.990 265 D CA 1.370 55.132 54.000 -0.397 0.000 0.839 265 D CB -0.205 40.488 40.800 -0.178 0.000 0.948 265 D HN 0.593 nan 8.370 nan 0.000 0.460 266 E N 0.720 120.793 120.200 -0.211 0.000 2.072 266 E HA -0.033 4.308 4.350 -0.015 0.000 0.191 266 E C 2.335 178.851 176.600 -0.140 0.000 0.985 266 E CA 0.568 56.866 56.400 -0.169 0.000 0.801 266 E CB -0.429 29.216 29.700 -0.091 0.000 0.750 266 E HN 0.446 nan 8.360 nan 0.000 0.452 267 I N 0.123 120.630 120.570 -0.105 0.000 2.226 267 I HA -0.267 3.894 4.170 -0.015 0.000 0.245 267 I C 2.225 178.334 176.117 -0.013 0.000 1.100 267 I CA 0.955 62.237 61.300 -0.029 0.000 1.374 267 I CB -0.251 37.764 38.000 0.024 0.000 1.057 267 I HN 0.139 nan 8.210 nan 0.000 0.413 268 I N 0.619 121.099 120.570 -0.150 0.000 2.179 268 I HA -0.292 3.869 4.170 -0.015 0.000 0.242 268 I C 2.520 178.556 176.117 -0.135 0.000 1.088 268 I CA 1.501 62.703 61.300 -0.164 0.000 1.357 268 I CB -0.353 37.328 38.000 -0.531 0.000 1.051 268 I HN 0.135 nan 8.210 nan 0.000 0.409 269 K N 0.199 120.359 120.400 -0.399 0.000 2.063 269 K HA -0.290 4.022 4.320 -0.015 0.000 0.208 269 K C 2.146 178.750 176.600 0.008 0.000 1.048 269 K CA 1.783 57.833 56.287 -0.394 0.000 0.928 269 K CB -0.219 31.911 32.500 -0.617 0.000 0.713 269 K HN 0.192 nan 8.250 nan 0.000 0.442 270 Q N 1.436 121.227 119.800 -0.015 0.000 2.046 270 Q HA -0.148 4.183 4.340 -0.015 0.000 0.200 270 Q C 1.703 177.744 176.000 0.069 0.000 0.975 270 Q CA 1.688 57.517 55.803 0.042 0.000 0.836 270 Q CB 0.110 28.858 28.738 0.016 0.000 0.896 270 Q HN 0.002 nan 8.270 nan 0.000 0.428 271 K N -0.207 120.238 120.400 0.075 0.000 2.032 271 K HA -0.089 4.222 4.320 -0.015 0.000 0.209 271 K C 2.165 178.795 176.600 0.050 0.000 1.048 271 K CA 1.421 57.712 56.287 0.007 0.000 0.927 271 K CB -0.900 31.577 32.500 -0.039 0.000 0.712 271 K HN 0.191 nan 8.250 nan 0.000 0.441 272 V N 1.703 121.753 119.914 0.228 0.000 2.295 272 V HA -0.239 3.872 4.120 -0.015 0.000 0.246 272 V C 2.513 178.732 176.094 0.208 0.000 1.049 272 V CA 1.934 64.419 62.300 0.309 0.000 1.024 272 V CB -0.841 31.327 31.823 0.574 0.000 0.648 272 V HN 0.312 nan 8.190 nan 0.000 0.447 273 A N -0.449 122.502 122.820 0.218 0.000 1.908 273 A HA -0.287 4.024 4.320 -0.015 0.000 0.218 273 A C 2.160 179.808 177.584 0.106 0.000 1.181 273 A CA 2.115 54.258 52.037 0.177 0.000 0.627 273 A CB -0.520 18.622 19.000 0.236 0.000 0.818 273 A HN 0.639 nan 8.150 nan 0.000 0.445 274 E N -0.779 119.464 120.200 0.072 0.000 2.077 274 E HA -0.181 4.160 4.350 -0.015 0.000 0.193 274 E C 2.108 178.717 176.600 0.014 0.000 0.989 274 E CA 1.497 57.912 56.400 0.027 0.000 0.800 274 E CB -0.256 29.436 29.700 -0.013 0.000 0.746 274 E HN 0.680 nan 8.360 nan 0.000 0.452 275 M N 0.233 119.861 119.600 0.047 0.000 2.132 275 M HA -0.153 4.318 4.480 -0.015 0.000 0.263 275 M C 2.256 178.695 176.300 0.232 0.000 1.065 275 M CA 1.240 56.622 55.300 0.136 0.000 1.122 275 M CB -0.175 32.566 32.600 0.236 0.000 1.365 275 M HN 0.125 nan 8.290 nan 0.000 0.411 276 L N -0.306 120.957 121.223 0.066 0.000 2.093 276 L HA -0.193 4.138 4.340 -0.015 0.000 0.208 276 L C 2.292 179.170 176.870 0.013 0.000 1.085 276 L CA 1.062 55.811 54.840 -0.152 0.000 0.755 276 L CB -0.468 41.229 42.059 -0.603 0.000 0.904 276 L HN 0.207 nan 8.230 nan 0.000 0.435 277 E N 0.127 120.356 120.200 0.049 0.000 2.072 277 E HA -0.147 4.195 4.350 -0.015 0.000 0.190 277 E C 2.121 178.724 176.600 0.006 0.000 0.982 277 E CA 0.899 57.337 56.400 0.063 0.000 0.803 277 E CB -0.073 29.669 29.700 0.071 0.000 0.755 277 E HN 0.253 nan 8.360 nan 0.000 0.453 278 K N -0.013 120.350 120.400 -0.061 0.000 2.103 278 K HA -0.129 4.182 4.320 -0.015 0.000 0.207 278 K C 1.269 177.711 176.600 -0.262 0.000 1.048 278 K CA 1.167 57.338 56.287 -0.193 0.000 0.930 278 K CB -0.169 32.133 32.500 -0.330 0.000 0.716 278 K HN 0.345 nan 8.250 nan 0.000 0.444 279 H N -0.191 118.899 119.070 0.034 0.000 2.524 279 H HA 0.065 4.612 4.556 -0.015 0.000 0.280 279 H C 0.115 175.461 175.328 0.031 0.000 1.018 279 H CA -0.025 56.043 56.048 0.034 0.000 1.165 279 H CB 0.081 29.875 29.762 0.052 0.000 1.411 279 H HN 0.182 nan 8.280 nan 0.000 0.569 280 N N 0.722 119.481 118.700 0.098 0.000 2.758 280 N HA -0.179 4.553 4.740 -0.015 0.000 0.248 280 N C -1.080 174.485 175.510 0.092 0.000 1.076 280 N CA 0.167 53.267 53.050 0.084 0.000 0.696 280 N CB -1.656 36.876 38.487 0.076 0.000 0.979 280 N HN 0.315 nan 8.380 nan 0.000 0.550 281 L N 0.216 121.496 121.223 0.095 0.000 2.325 281 L HA 0.407 4.738 4.340 -0.015 0.000 0.279 281 L C 0.813 177.796 176.870 0.189 0.000 1.054 281 L CA -0.594 54.303 54.840 0.094 0.000 0.804 281 L CB 1.270 43.323 42.059 -0.010 0.000 1.200 281 L HN -0.008 nan 8.230 nan 0.000 0.436 282 K N 3.086 123.579 120.400 0.155 0.000 2.156 282 K HA 0.609 4.920 4.320 -0.015 0.000 0.271 282 K C -1.360 175.362 176.600 0.205 0.000 0.995 282 K CA -0.577 55.791 56.287 0.136 0.000 0.890 282 K CB 1.659 34.190 32.500 0.052 0.000 1.073 282 K HN 0.484 nan 8.250 nan 0.000 0.454 283 Y N -1.200 119.100 120.300 -0.001 0.000 2.741 283 Y HA 0.514 5.055 4.550 -0.015 0.000 0.339 283 Y C -1.427 174.490 175.900 0.027 0.000 1.226 283 Y CA -1.467 56.640 58.100 0.011 0.000 1.072 283 Y CB 1.075 39.513 38.460 -0.037 0.000 1.331 283 Y HN 0.287 nan 8.280 nan 0.000 0.453 284 R N 1.575 122.172 120.500 0.161 0.000 2.854 284 R HA 0.780 5.112 4.340 -0.015 0.000 0.271 284 R C -1.764 174.723 176.300 0.312 0.000 0.994 284 R CA -1.124 55.032 56.100 0.093 0.000 0.945 284 R CB 2.960 33.265 30.300 0.009 0.000 1.194 284 R HN 0.968 nan 8.270 nan 0.000 0.476 285 I N 0.130 120.816 120.570 0.194 0.000 2.644 285 I HA 0.188 4.350 4.170 -0.015 0.000 0.291 285 I C -0.988 175.107 176.117 -0.036 0.000 1.180 285 I CA -0.330 61.008 61.300 0.064 0.000 1.040 285 I CB 2.272 40.240 38.000 -0.054 0.000 1.255 285 I HN 0.446 nan 8.210 nan 0.000 0.422 286 E N 6.875 127.035 120.200 -0.066 0.000 2.129 286 E HA 0.235 4.576 4.350 -0.015 0.000 0.268 286 E C -1.892 174.639 176.600 -0.116 0.000 0.900 286 E CA -0.582 55.802 56.400 -0.027 0.000 0.755 286 E CB 1.037 30.764 29.700 0.045 0.000 1.117 286 E HN 0.503 nan 8.360 nan 0.000 0.410 287 W N 3.124 124.453 121.300 0.047 0.000 2.365 287 W HA 0.316 4.967 4.660 -0.014 0.000 0.316 287 W C 0.428 176.956 176.519 0.015 0.000 1.164 287 W CA -0.702 56.650 57.345 0.011 0.000 1.204 287 W CB 0.908 30.382 29.460 0.025 0.000 1.213 287 W HN 0.260 nan 8.180 nan 0.000 0.539 288 N N 3.824 122.688 118.700 0.274 0.000 2.573 288 N HA 0.196 4.927 4.740 -0.015 0.000 0.262 288 N C -1.662 173.957 175.510 0.183 0.000 1.029 288 N CA -0.635 52.521 53.050 0.175 0.000 0.882 288 N CB 1.609 40.163 38.487 0.112 0.000 1.204 288 N HN 0.279 nan 8.380 nan 0.000 0.519 289 L N 1.996 123.319 121.223 0.166 0.000 2.281 289 L HA 0.326 4.657 4.340 -0.015 0.000 0.285 289 L C 0.534 177.507 176.870 0.172 0.000 1.074 289 L CA 0.260 55.195 54.840 0.158 0.000 0.817 289 L CB 1.163 43.295 42.059 0.121 0.000 1.168 289 L HN 0.361 nan 8.230 nan 0.000 0.434 290 S N 4.665 120.477 115.700 0.187 0.000 2.497 290 S HA 0.684 5.145 4.470 -0.015 0.000 0.193 290 S C 0.046 174.760 174.600 0.191 0.000 1.360 290 S CA 0.215 58.576 58.200 0.268 0.000 1.204 290 S CB -1.151 62.192 63.200 0.238 0.000 1.171 290 S HN 1.456 nan 8.310 nan 0.000 0.502 291 G N 2.716 111.627 108.800 0.185 0.000 2.690 291 G HA2 -0.095 3.856 3.960 -0.015 0.000 0.686 291 G HA3 -0.095 3.856 3.960 -0.015 0.000 0.686 291 G C -1.201 173.675 174.900 -0.041 0.000 1.277 291 G CA -0.943 44.173 45.100 0.026 0.000 0.799 291 G HN 0.598 nan 8.290 nan 0.000 0.613 292 K N 1.630 121.999 120.400 -0.052 0.000 2.267 292 K HA 0.647 4.958 4.320 -0.015 0.000 0.246 292 K C -2.232 174.282 176.600 -0.145 0.000 0.954 292 K CA -1.767 54.463 56.287 -0.095 0.000 0.824 292 K CB 2.950 35.466 32.500 0.027 0.000 1.167 292 K HN 0.425 nan 8.250 nan 0.000 0.431 293 P HA 0.201 nan 4.420 nan 0.000 0.276 293 P C -1.071 176.241 177.300 0.020 0.000 1.252 293 P CA -0.234 62.688 63.100 -0.297 0.000 0.802 293 P CB 0.377 31.741 31.700 -0.560 0.000 1.035 294 F N -0.634 119.301 119.950 -0.025 0.000 2.645 294 F HA 0.753 5.275 4.527 -0.009 0.000 0.310 294 F C -1.954 173.939 175.800 0.156 0.000 1.102 294 F CA -1.531 56.495 58.000 0.043 0.000 0.952 294 F CB 1.278 40.291 39.000 0.021 0.000 1.326 294 F HN 0.126 nan 8.300 nan 0.000 0.456 295 L N 1.931 123.309 121.223 0.259 0.000 2.555 295 L HA 0.528 4.859 4.340 -0.015 0.000 0.264 295 L C -1.097 175.825 176.870 0.086 0.000 0.972 295 L CA 0.034 54.928 54.840 0.091 0.000 0.876 295 L CB 1.893 43.987 42.059 0.059 0.000 1.216 295 L HN 0.841 nan 8.230 nan 0.000 0.415 296 T N 4.967 119.585 114.554 0.106 0.000 2.727 296 T HA 0.430 4.771 4.350 -0.015 0.000 0.298 296 T C 0.055 174.734 174.700 -0.036 0.000 0.942 296 T CA -0.549 61.599 62.100 0.080 0.000 0.997 296 T CB 0.485 69.434 68.868 0.135 0.000 0.917 296 T HN 0.344 nan 8.240 nan 0.000 0.487 297 K N 3.307 123.680 120.400 -0.045 0.000 2.098 297 K HA 0.378 4.689 4.320 -0.015 0.000 0.244 297 K C -2.480 174.100 176.600 -0.033 0.000 1.014 297 K CA -2.233 54.009 56.287 -0.076 0.000 0.917 297 K CB 0.069 32.538 32.500 -0.050 0.000 1.072 297 K HN 0.246 nan 8.250 nan 0.000 0.477 298 P HA 0.024 nan 4.420 nan 0.000 0.263 298 P C -0.161 177.136 177.300 -0.004 0.000 1.175 298 P CA 0.679 63.772 63.100 -0.012 0.000 0.761 298 P CB 0.334 32.033 31.700 -0.002 0.000 0.794 299 G N 1.516 110.311 108.800 -0.009 0.000 2.343 299 G HA2 0.002 3.953 3.960 -0.015 0.000 0.289 299 G HA3 0.002 3.953 3.960 -0.015 0.000 0.289 299 G C 0.234 175.118 174.900 -0.027 0.000 1.295 299 G CA -0.607 44.492 45.100 -0.003 0.000 0.869 299 G HN 0.305 nan 8.290 nan 0.000 0.522 300 K N -1.019 119.365 120.400 -0.028 0.000 2.032 300 K HA -0.078 4.233 4.320 -0.015 0.000 0.209 300 K C 2.568 179.054 176.600 -0.190 0.000 1.048 300 K CA 1.891 58.121 56.287 -0.096 0.000 0.927 300 K CB -0.239 32.208 32.500 -0.088 0.000 0.712 300 K HN 0.267 nan 8.250 nan 0.000 0.441 301 L N 1.004 122.110 121.223 -0.195 0.000 2.007 301 L HA -0.120 4.211 4.340 -0.015 0.000 0.205 301 L C 2.086 178.885 176.870 -0.117 0.000 1.073 301 L CA 1.377 56.074 54.840 -0.238 0.000 0.744 301 L CB -0.735 41.258 42.059 -0.111 0.000 0.898 301 L HN 0.120 nan 8.230 nan 0.000 0.435 302 L N -0.215 120.975 121.223 -0.055 0.000 2.079 302 L HA -0.207 4.124 4.340 -0.015 0.000 0.210 302 L C 1.936 178.772 176.870 -0.057 0.000 1.081 302 L CA 1.897 56.715 54.840 -0.038 0.000 0.752 302 L CB -0.977 41.069 42.059 -0.021 0.000 0.896 302 L HN 0.334 nan 8.230 nan 0.000 0.433 303 D N -1.141 119.220 120.400 -0.064 0.000 2.178 303 D HA -0.134 4.498 4.640 -0.015 0.000 0.202 303 D C 2.441 178.692 176.300 -0.082 0.000 0.974 303 D CA 1.358 55.320 54.000 -0.064 0.000 0.841 303 D CB -0.202 40.566 40.800 -0.054 0.000 0.953 303 D HN 0.557 nan 8.370 nan 0.000 0.478 304 S N 0.219 115.854 115.700 -0.108 0.000 2.382 304 S HA -0.150 4.311 4.470 -0.015 0.000 0.228 304 S C 1.992 176.531 174.600 -0.101 0.000 1.027 304 S CA 0.512 58.642 58.200 -0.115 0.000 0.991 304 S CB -0.346 62.755 63.200 -0.166 0.000 0.823 304 S HN 0.192 nan 8.310 nan 0.000 0.469 305 I N 2.018 122.529 120.570 -0.097 0.000 2.480 305 I HA 0.011 4.172 4.170 -0.015 0.000 0.251 305 I C 2.290 178.306 176.117 -0.168 0.000 1.124 305 I CA 1.324 62.556 61.300 -0.113 0.000 1.444 305 I CB -0.905 37.058 38.000 -0.061 0.000 1.098 305 I HN 0.237 nan 8.210 nan 0.000 0.428 306 T N 0.097 114.576 114.554 -0.125 0.000 2.746 306 T HA -0.120 4.221 4.350 -0.015 0.000 0.267 306 T C 1.976 176.608 174.700 -0.114 0.000 1.039 306 T CA 1.882 63.909 62.100 -0.121 0.000 1.142 306 T CB -0.211 68.612 68.868 -0.075 0.000 0.866 306 T HN 0.375 nan 8.240 nan 0.000 0.444 307 S N 1.340 116.985 115.700 -0.092 0.000 2.406 307 S HA 0.067 4.528 4.470 -0.015 0.000 0.228 307 S C 2.548 177.097 174.600 -0.084 0.000 1.020 307 S CA 0.758 58.913 58.200 -0.075 0.000 0.965 307 S CB -0.424 62.742 63.200 -0.056 0.000 0.798 307 S HN 0.566 nan 8.310 nan 0.000 0.488 308 A N 1.560 124.318 122.820 -0.103 0.000 1.933 308 A HA -0.042 4.269 4.320 -0.015 0.000 0.218 308 A C 2.053 179.550 177.584 -0.144 0.000 1.175 308 A CA 1.168 53.143 52.037 -0.102 0.000 0.628 308 A CB -0.649 18.291 19.000 -0.099 0.000 0.814 308 A HN 0.476 nan 8.150 nan 0.000 0.444 309 I N -0.653 119.787 120.570 -0.216 0.000 2.193 309 I HA -0.226 3.935 4.170 -0.015 0.000 0.240 309 I C 2.489 178.523 176.117 -0.137 0.000 1.084 309 I CA 1.473 62.624 61.300 -0.248 0.000 1.365 309 I CB -0.471 37.306 38.000 -0.373 0.000 1.064 309 I HN 0.387 nan 8.210 nan 0.000 0.410 310 E N 0.604 120.738 120.200 -0.110 0.000 2.070 310 E HA -0.256 4.086 4.350 -0.015 0.000 0.197 310 E C 2.043 178.611 176.600 -0.053 0.000 1.004 310 E CA 1.353 57.711 56.400 -0.069 0.000 0.805 310 E CB -0.067 29.599 29.700 -0.057 0.000 0.744 310 E HN 0.385 nan 8.360 nan 0.000 0.451 311 E N -0.261 119.907 120.200 -0.052 0.000 2.285 311 E HA -0.053 4.288 4.350 -0.015 0.000 0.194 311 E C 1.977 178.558 176.600 -0.031 0.000 0.997 311 E CA 0.858 57.238 56.400 -0.034 0.000 0.845 311 E CB -0.020 29.665 29.700 -0.025 0.000 0.782 311 E HN 0.228 nan 8.360 nan 0.000 0.491 312 T N 0.980 115.507 114.554 -0.045 0.000 2.901 312 T HA 0.084 4.425 4.350 -0.015 0.000 0.252 312 T C 1.900 176.580 174.700 -0.034 0.000 1.035 312 T CA 0.898 62.976 62.100 -0.038 0.000 1.142 312 T CB 0.172 69.009 68.868 -0.051 0.000 0.869 312 T HN 0.286 nan 8.240 nan 0.000 0.442 313 I N -2.383 118.163 120.570 -0.040 0.000 4.338 313 I HA 0.545 4.707 4.170 -0.015 0.000 0.329 313 I C 1.035 177.137 176.117 -0.024 0.000 1.378 313 I CA -0.179 61.105 61.300 -0.027 0.000 1.170 313 I CB 0.129 38.118 38.000 -0.018 0.000 1.206 313 I HN 0.315 nan 8.210 nan 0.000 0.432 314 G N 3.124 111.905 108.800 -0.031 0.000 2.246 314 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.273 314 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.273 314 G C -0.298 174.588 174.900 -0.022 0.000 1.055 314 G CA 0.680 45.765 45.100 -0.025 0.000 0.851 314 G HN 0.622 nan 8.290 nan 0.000 0.500 315 I N -0.202 120.350 120.570 -0.029 0.000 2.647 315 I HA 0.614 4.775 4.170 -0.015 0.000 0.295 315 I C -0.299 175.797 176.117 -0.035 0.000 1.078 315 I CA -0.806 60.481 61.300 -0.022 0.000 1.048 315 I CB 1.998 39.992 38.000 -0.011 0.000 1.239 315 I HN 0.009 nan 8.210 nan 0.000 0.421 316 T N 7.892 122.430 114.554 -0.026 0.000 2.749 316 T HA 0.443 4.784 4.350 -0.015 0.000 0.287 316 T C -2.482 172.205 174.700 -0.022 0.000 0.970 316 T CA -0.970 61.111 62.100 -0.032 0.000 0.980 316 T CB 1.041 69.897 68.868 -0.021 0.000 0.924 316 T HN 0.389 nan 8.240 nan 0.000 0.456 317 P HA 0.232 nan 4.420 nan 0.000 0.275 317 P C -0.459 176.845 177.300 0.007 0.000 1.228 317 P CA -0.604 62.492 63.100 -0.007 0.000 0.786 317 P CB 0.859 32.541 31.700 -0.029 0.000 0.927 318 K N 1.424 121.839 120.400 0.025 0.000 2.205 318 K HA 0.535 4.846 4.320 -0.015 0.000 0.279 318 K C -0.527 176.097 176.600 0.039 0.000 1.027 318 K CA -0.665 55.639 56.287 0.029 0.000 0.932 318 K CB 0.563 33.080 32.500 0.027 0.000 1.032 318 K HN 0.507 nan 8.250 nan 0.000 0.466 319 A N 4.399 127.243 122.820 0.039 0.000 2.289 319 A HA 0.310 4.621 4.320 -0.015 0.000 0.298 319 A C -0.922 176.686 177.584 0.040 0.000 1.208 319 A CA -0.460 51.600 52.037 0.038 0.000 0.845 319 A CB 0.395 19.406 19.000 0.020 0.000 1.125 319 A HN 0.869 nan 8.150 nan 0.000 0.517 320 E N 0.655 120.869 120.200 0.023 0.000 2.336 320 E HA 0.563 4.904 4.350 -0.015 0.000 0.267 320 E C -0.588 175.978 176.600 -0.057 0.000 0.906 320 E CA -0.839 55.559 56.400 -0.002 0.000 0.781 320 E CB 2.147 31.850 29.700 0.006 0.000 1.261 320 E HN 0.714 nan 8.360 nan 0.000 0.436 321 T N -1.397 113.084 114.554 -0.122 0.000 2.925 321 T HA 0.701 5.042 4.350 -0.015 0.000 0.285 321 T C 0.664 175.314 174.700 -0.082 0.000 1.021 321 T CA 0.011 61.997 62.100 -0.189 0.000 1.042 321 T CB 1.419 69.998 68.868 -0.483 0.000 1.037 321 T HN 0.827 nan 8.240 nan 0.000 0.481 322 G N 0.250 109.024 108.800 -0.043 0.000 2.804 322 G HA2 0.366 4.317 3.960 -0.015 0.000 0.230 322 G HA3 0.366 4.317 3.960 -0.015 0.000 0.230 322 G C 0.277 175.184 174.900 0.010 0.000 1.386 322 G CA -0.076 45.025 45.100 0.003 0.000 0.875 322 G HN 2.781 nan 8.290 nan 0.000 0.557 323 G N -1.628 107.184 108.800 0.019 0.000 3.039 323 G HA2 0.530 4.482 3.960 -0.015 0.000 0.686 323 G HA3 0.530 4.482 3.960 -0.015 0.000 0.686 323 G C 1.548 176.464 174.900 0.026 0.000 1.066 323 G CA 0.630 45.741 45.100 0.020 0.000 0.774 323 G HN 3.188 nan 8.290 nan 0.000 0.591 324 G N 0.778 109.593 108.800 0.026 0.000 2.591 324 G HA2 0.359 4.310 3.960 -0.015 0.000 0.278 324 G HA3 0.359 4.310 3.960 -0.015 0.000 0.278 324 G C 0.724 175.661 174.900 0.062 0.000 1.293 324 G CA 1.457 46.578 45.100 0.036 0.000 0.930 324 G HN 3.016 nan 8.290 nan 0.000 0.562 325 T N -3.307 111.299 114.554 0.087 0.000 2.901 325 T HA 0.915 5.257 4.350 -0.015 0.000 0.293 325 T C -0.130 174.636 174.700 0.111 0.000 1.084 325 T CA 0.757 62.912 62.100 0.092 0.000 1.008 325 T CB 1.881 70.812 68.868 0.104 0.000 1.170 325 T HN 2.633 nan 8.240 nan 0.000 0.509 326 S N -0.296 115.464 115.700 0.100 0.000 2.611 326 S HA 0.445 4.906 4.470 -0.015 0.000 0.268 326 S C -1.093 173.570 174.600 0.106 0.000 1.156 326 S CA -0.734 57.547 58.200 0.134 0.000 0.817 326 S CB 1.340 64.633 63.200 0.155 0.000 1.122 326 S HN 0.580 nan 8.310 nan 0.000 0.466 327 D N 0.786 121.288 120.400 0.170 0.000 2.319 327 D HA 0.232 4.863 4.640 -0.015 0.000 0.230 327 D C 1.782 178.148 176.300 0.110 0.000 1.094 327 D CA 0.832 54.966 54.000 0.223 0.000 0.856 327 D CB -0.363 40.669 40.800 0.387 0.000 0.915 327 D HN 0.715 nan 8.370 nan 0.000 0.517 328 G N 1.709 110.564 108.800 0.092 0.000 2.442 328 G HA2 -0.328 3.623 3.960 -0.015 0.000 0.219 328 G HA3 -0.328 3.623 3.960 -0.015 0.000 0.219 328 G C 1.635 176.561 174.900 0.043 0.000 1.141 328 G CA 0.762 45.904 45.100 0.070 0.000 0.763 328 G HN 0.392 nan 8.290 nan 0.000 0.554 329 R N -0.812 119.704 120.500 0.026 0.000 2.148 329 R HA 0.079 4.410 4.340 -0.015 0.000 0.227 329 R C 2.062 178.280 176.300 -0.136 0.000 1.103 329 R CA 1.310 57.383 56.100 -0.045 0.000 0.983 329 R CB -0.671 29.500 30.300 -0.216 0.000 0.874 329 R HN 0.316 nan 8.270 nan 0.000 0.451 330 F N 1.532 121.516 119.950 0.056 0.000 2.146 330 F HA 0.048 4.565 4.527 -0.017 0.000 0.298 330 F C 2.157 177.947 175.800 -0.017 0.000 1.096 330 F CA 0.489 58.499 58.000 0.018 0.000 1.275 330 F CB -0.467 38.546 39.000 0.021 0.000 1.008 330 F HN -0.108 nan 8.300 nan 0.000 0.480 331 I N -0.023 120.625 120.570 0.130 0.000 2.315 331 I HA -0.234 3.927 4.170 -0.015 0.000 0.248 331 I C 2.578 178.663 176.117 -0.053 0.000 1.117 331 I CA 1.069 62.377 61.300 0.013 0.000 1.404 331 I CB -0.768 37.217 38.000 -0.025 0.000 1.071 331 I HN 0.085 nan 8.210 nan 0.000 0.419 332 A N 0.654 123.422 122.820 -0.088 0.000 2.024 332 A HA -0.227 4.084 4.320 -0.015 0.000 0.220 332 A C 2.271 179.853 177.584 -0.004 0.000 1.164 332 A CA 1.391 53.385 52.037 -0.072 0.000 0.643 332 A CB -0.821 18.201 19.000 0.037 0.000 0.806 332 A HN 0.401 nan 8.150 nan 0.000 0.451 333 L N -0.783 120.456 121.223 0.026 0.000 2.129 333 L HA -0.176 4.155 4.340 -0.015 0.000 0.212 333 L C 2.396 179.265 176.870 -0.002 0.000 1.087 333 L CA 1.917 56.777 54.840 0.034 0.000 0.757 333 L CB -0.256 41.846 42.059 0.072 0.000 0.896 333 L HN 0.473 nan 8.230 nan 0.000 0.434 334 M N -1.861 117.722 119.600 -0.028 0.000 2.618 334 M HA 0.184 4.655 4.480 -0.015 0.000 0.240 334 M C 1.450 177.716 176.300 -0.056 0.000 1.123 334 M CA 0.806 56.074 55.300 -0.055 0.000 1.060 334 M CB -0.005 32.544 32.600 -0.084 0.000 1.535 334 M HN 0.398 nan 8.290 nan 0.000 0.507 335 G N 0.772 109.545 108.800 -0.045 0.000 2.176 335 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.253 335 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.253 335 G C 0.210 175.067 174.900 -0.073 0.000 0.979 335 G CA 0.013 45.085 45.100 -0.046 0.000 0.641 335 G HN 0.696 nan 8.290 nan 0.000 0.530 336 A N 0.039 122.804 122.820 -0.093 0.000 2.407 336 A HA 0.587 4.898 4.320 -0.015 0.000 0.248 336 A C 0.479 177.994 177.584 -0.115 0.000 1.082 336 A CA 0.232 52.199 52.037 -0.117 0.000 0.785 336 A CB 0.290 19.224 19.000 -0.110 0.000 1.020 336 A HN 0.523 nan 8.150 nan 0.000 0.489 337 E N 0.403 120.554 120.200 -0.080 0.000 2.313 337 E HA 0.446 4.788 4.350 -0.015 0.000 0.276 337 E C -1.037 175.517 176.600 -0.076 0.000 1.031 337 E CA -0.383 56.001 56.400 -0.026 0.000 0.857 337 E CB 1.391 31.155 29.700 0.108 0.000 1.040 337 E HN 0.338 nan 8.360 nan 0.000 0.408 338 V N 3.506 123.279 119.914 -0.234 0.000 2.588 338 V HA 0.428 4.539 4.120 -0.015 0.000 0.304 338 V C -0.090 175.933 176.094 -0.119 0.000 1.042 338 V CA -0.797 61.277 62.300 -0.377 0.000 0.877 338 V CB 1.590 32.756 31.823 -1.095 0.000 0.996 338 V HN 0.549 nan 8.190 nan 0.000 0.425 339 V N 1.468 121.393 119.914 0.018 0.000 3.102 339 V HA 0.804 4.915 4.120 -0.015 0.000 0.312 339 V C -0.971 175.234 176.094 0.184 0.000 1.135 339 V CA -0.820 61.576 62.300 0.159 0.000 1.022 339 V CB 2.463 34.367 31.823 0.135 0.000 1.056 339 V HN 0.883 nan 8.190 nan 0.000 0.436 340 E N 1.500 121.844 120.200 0.239 0.000 2.234 340 E HA 0.678 5.019 4.350 -0.015 0.000 0.266 340 E C -1.921 174.872 176.600 0.322 0.000 0.877 340 E CA -0.317 56.231 56.400 0.247 0.000 0.758 340 E CB 2.938 32.767 29.700 0.215 0.000 1.170 340 E HN 0.673 nan 8.360 nan 0.000 0.415 341 F N 1.305 121.368 119.950 0.187 0.000 2.596 341 F HA 0.696 5.213 4.527 -0.016 0.000 0.311 341 F C -0.438 175.493 175.800 0.218 0.000 1.116 341 F CA -0.080 58.022 58.000 0.171 0.000 0.957 341 F CB 1.980 41.072 39.000 0.153 0.000 1.250 341 F HN 0.590 nan 8.300 nan 0.000 0.444 342 G N 4.319 112.468 108.800 -1.084 0.000 2.494 342 G HA2 0.501 4.452 3.960 -0.015 0.000 0.308 342 G HA3 0.501 4.452 3.960 -0.015 0.000 0.308 342 G C -3.368 171.051 174.900 -0.802 0.000 1.263 342 G CA -0.847 43.712 45.100 -0.903 0.000 0.840 342 G HN 0.407 nan 8.290 nan 0.000 0.479 343 P HA 0.373 nan 4.420 nan 0.000 0.293 343 P C -0.161 177.033 177.300 -0.175 0.000 1.298 343 P CA -0.548 62.404 63.100 -0.246 0.000 0.757 343 P CB 0.393 32.008 31.700 -0.142 0.000 1.262 344 L N 1.608 122.765 121.223 -0.111 0.000 2.578 344 L HA -0.063 4.268 4.340 -0.015 0.000 0.279 344 L C 1.450 178.271 176.870 -0.082 0.000 1.227 344 L CA 0.973 55.765 54.840 -0.081 0.000 0.900 344 L CB -1.362 40.660 42.059 -0.062 0.000 1.144 344 L HN 0.468 nan 8.230 nan 0.000 0.496 345 N N -1.212 117.444 118.700 -0.074 0.000 2.230 345 N HA -0.050 4.681 4.740 -0.015 0.000 0.202 345 N C 1.091 176.555 175.510 -0.076 0.000 1.119 345 N CA 0.466 53.468 53.050 -0.080 0.000 0.851 345 N CB -0.034 38.407 38.487 -0.078 0.000 0.990 345 N HN 0.506 nan 8.380 nan 0.000 0.497 346 S N -0.643 115.020 115.700 -0.061 0.000 2.419 346 S HA -0.165 4.296 4.470 -0.015 0.000 0.233 346 S C 1.611 176.177 174.600 -0.057 0.000 1.016 346 S CA 1.307 59.475 58.200 -0.053 0.000 0.974 346 S CB -1.052 62.123 63.200 -0.042 0.000 0.786 346 S HN 0.543 nan 8.310 nan 0.000 0.492 347 T N 0.370 114.887 114.554 -0.062 0.000 3.105 347 T HA 0.393 4.734 4.350 -0.015 0.000 0.253 347 T C 0.626 175.300 174.700 -0.044 0.000 1.047 347 T CA -0.657 61.409 62.100 -0.056 0.000 0.944 347 T CB -0.967 67.866 68.868 -0.058 0.000 1.016 347 T HN 0.638 nan 8.240 nan 0.000 0.544 348 I N -0.123 120.399 120.570 -0.080 0.000 2.692 348 I HA 0.276 4.437 4.170 -0.015 0.000 0.284 348 I C 0.553 176.640 176.117 -0.050 0.000 1.159 348 I CA -0.188 61.040 61.300 -0.120 0.000 1.423 348 I CB -0.400 37.417 38.000 -0.305 0.000 1.380 348 I HN 0.496 nan 8.210 nan 0.000 0.580 349 H N 1.397 120.511 119.070 0.074 0.000 3.080 349 H HA -0.163 4.384 4.556 -0.015 0.000 0.254 349 H C -0.486 174.871 175.328 0.048 0.000 1.179 349 H CA 0.780 56.875 56.048 0.079 0.000 1.144 349 H CB -1.288 28.512 29.762 0.063 0.000 1.261 349 H HN 0.700 nan 8.280 nan 0.000 0.333 350 K N 0.289 120.753 120.400 0.107 0.000 2.295 350 K HA 0.573 4.884 4.320 -0.015 0.000 0.239 350 K C -0.011 176.455 176.600 -0.224 0.000 0.991 350 K CA -0.844 55.424 56.287 -0.033 0.000 0.845 350 K CB 2.543 35.001 32.500 -0.071 0.000 1.197 350 K HN -0.093 nan 8.250 nan 0.000 0.441 351 V N 2.368 122.026 119.914 -0.427 0.000 2.788 351 V HA -0.096 4.015 4.120 -0.015 0.000 0.307 351 V C 0.328 175.785 176.094 -1.062 0.000 1.069 351 V CA 0.627 62.266 62.300 -1.101 0.000 1.173 351 V CB -0.150 31.190 31.823 -0.805 0.000 0.925 351 V HN 0.904 nan 8.190 nan 0.000 0.492 352 N N 0.651 118.330 118.700 -1.701 0.000 2.741 352 N HA -0.185 4.546 4.740 -0.015 0.000 0.250 352 N C 0.301 175.749 175.510 -0.103 0.000 1.115 352 N CA 0.855 53.585 53.050 -0.533 0.000 0.724 352 N CB -0.720 37.634 38.487 -0.222 0.000 1.090 352 N HN 0.899 nan 8.380 nan 0.000 0.558 353 E N 0.909 121.029 120.200 -0.133 0.000 2.568 353 E HA 0.112 4.453 4.350 -0.015 0.000 0.262 353 E C 0.199 176.851 176.600 0.086 0.000 0.961 353 E CA 0.646 57.087 56.400 0.068 0.000 0.945 353 E CB 0.325 30.147 29.700 0.202 0.000 0.924 353 E HN 0.438 nan 8.360 nan 0.000 0.467 354 C N 1.426 120.676 119.300 -0.083 0.000 3.320 354 C HA 0.853 5.304 4.460 -0.015 0.000 0.335 354 C C -0.791 174.082 174.990 -0.195 0.000 1.430 354 C CA -0.975 57.884 59.018 -0.265 0.000 1.271 354 C CB 0.948 28.195 27.740 -0.823 0.000 1.609 354 C HN 0.583 nan 8.230 nan 0.000 0.457 355 V N 1.042 120.831 119.914 -0.208 0.000 2.932 355 V HA 0.671 4.782 4.120 -0.015 0.000 0.307 355 V C 0.028 176.043 176.094 -0.131 0.000 1.147 355 V CA 0.343 62.561 62.300 -0.137 0.000 0.951 355 V CB 2.112 33.885 31.823 -0.085 0.000 1.031 355 V HN 1.574 nan 8.190 nan 0.000 0.426 356 S N 3.807 119.447 115.700 -0.100 0.000 2.525 356 S HA 0.088 4.549 4.470 -0.015 0.000 0.285 356 S C 1.298 175.869 174.600 -0.050 0.000 1.283 356 S CA 0.213 58.370 58.200 -0.071 0.000 1.072 356 S CB 1.009 64.178 63.200 -0.052 0.000 0.867 356 S HN 1.639 nan 8.310 nan 0.000 0.492 357 V N 3.294 123.185 119.914 -0.038 0.000 2.427 357 V HA -0.008 4.103 4.120 -0.015 0.000 0.248 357 V C 2.220 178.304 176.094 -0.017 0.000 1.051 357 V CA 1.963 64.249 62.300 -0.022 0.000 1.048 357 V CB -1.286 30.530 31.823 -0.011 0.000 0.666 357 V HN 0.842 nan 8.190 nan 0.000 0.456 358 E N 1.325 121.515 120.200 -0.016 0.000 2.085 358 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 358 E C 1.802 178.393 176.600 -0.014 0.000 0.994 358 E CA 1.931 58.324 56.400 -0.013 0.000 0.801 358 E CB -0.472 29.222 29.700 -0.011 0.000 0.743 358 E HN 0.707 nan 8.360 nan 0.000 0.453 359 D N -0.324 120.065 120.400 -0.019 0.000 2.117 359 D HA -0.135 4.496 4.640 -0.015 0.000 0.197 359 D C 1.981 178.269 176.300 -0.020 0.000 0.987 359 D CA 0.742 54.731 54.000 -0.018 0.000 0.829 359 D CB -0.211 40.572 40.800 -0.029 0.000 0.961 359 D HN 0.240 nan 8.370 nan 0.000 0.460 360 L N 0.431 121.642 121.223 -0.020 0.000 2.046 360 L HA -0.089 4.242 4.340 -0.015 0.000 0.208 360 L C 2.549 179.418 176.870 -0.002 0.000 1.077 360 L CA 1.423 56.257 54.840 -0.009 0.000 0.747 360 L CB -0.822 41.232 42.059 -0.008 0.000 0.896 360 L HN 0.110 nan 8.230 nan 0.000 0.432 361 G N 0.201 108.997 108.800 -0.006 0.000 2.446 361 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.217 361 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.217 361 G C 1.674 176.568 174.900 -0.011 0.000 1.168 361 G CA 0.627 45.723 45.100 -0.007 0.000 0.771 361 G HN 0.328 nan 8.290 nan 0.000 0.551 362 K N -0.468 119.924 120.400 -0.014 0.000 2.148 362 K HA -0.036 4.275 4.320 -0.015 0.000 0.204 362 K C 2.571 179.147 176.600 -0.039 0.000 1.050 362 K CA 0.951 57.227 56.287 -0.018 0.000 0.942 362 K CB -0.324 32.172 32.500 -0.007 0.000 0.724 362 K HN 0.316 nan 8.250 nan 0.000 0.446 363 C N 0.408 119.679 119.300 -0.047 0.000 2.429 363 C HA -0.058 4.393 4.460 -0.015 0.000 0.277 363 C C 2.805 177.673 174.990 -0.205 0.000 1.262 363 C CA 1.067 59.988 59.018 -0.163 0.000 1.733 363 C CB -1.257 26.419 27.740 -0.107 0.000 2.010 363 C HN 0.702 nan 8.230 nan 0.000 0.483 364 G N 0.233 109.036 108.800 0.005 0.000 2.440 364 G HA2 -0.203 3.748 3.960 -0.015 0.000 0.218 364 G HA3 -0.203 3.748 3.960 -0.015 0.000 0.218 364 G C 1.538 176.491 174.900 0.089 0.000 1.154 364 G CA 0.746 45.907 45.100 0.102 0.000 0.767 364 G HN 0.683 nan 8.290 nan 0.000 0.552 365 E N 0.057 120.271 120.200 0.022 0.000 2.077 365 E HA -0.074 4.267 4.350 -0.015 0.000 0.193 365 E C 2.560 179.188 176.600 0.045 0.000 0.989 365 E CA 0.637 57.054 56.400 0.028 0.000 0.800 365 E CB -0.142 29.551 29.700 -0.011 0.000 0.746 365 E HN 0.494 nan 8.360 nan 0.000 0.452 366 I N 0.447 120.983 120.570 -0.056 0.000 2.179 366 I HA -0.291 3.871 4.170 -0.015 0.000 0.242 366 I C 2.216 178.310 176.117 -0.038 0.000 1.088 366 I CA 1.217 62.443 61.300 -0.123 0.000 1.357 366 I CB -0.362 37.484 38.000 -0.257 0.000 1.051 366 I HN 0.082 nan 8.210 nan 0.000 0.409 367 Y N -0.169 120.209 120.300 0.130 0.000 2.165 367 Y HA -0.292 4.249 4.550 -0.014 0.000 0.286 367 Y C 2.757 178.764 175.900 0.179 0.000 1.155 367 Y CA 1.590 59.786 58.100 0.161 0.000 1.164 367 Y CB -1.173 37.297 38.460 0.016 0.000 0.978 367 Y HN 0.293 nan 8.280 nan 0.000 0.513 368 H N 0.642 119.841 119.070 0.215 0.000 2.321 368 H HA -0.148 4.402 4.556 -0.011 0.000 0.300 368 H C 2.146 177.547 175.328 0.121 0.000 1.087 368 H CA 1.922 58.073 56.048 0.171 0.000 1.319 368 H CB 0.154 30.000 29.762 0.139 0.000 1.379 368 H HN 0.212 nan 8.280 nan 0.000 0.501 369 K N 0.755 121.284 120.400 0.216 0.000 2.097 369 K HA -0.105 4.206 4.320 -0.015 0.000 0.206 369 K C 2.578 179.182 176.600 0.007 0.000 1.049 369 K CA 1.322 57.677 56.287 0.113 0.000 0.933 369 K CB -0.459 32.094 32.500 0.088 0.000 0.717 369 K HN 0.299 nan 8.250 nan 0.000 0.442 370 M N -0.002 119.607 119.600 0.015 0.000 2.108 370 M HA -0.177 4.294 4.480 -0.015 0.000 0.261 370 M C 1.630 177.861 176.300 -0.115 0.000 1.066 370 M CA 1.591 56.875 55.300 -0.026 0.000 1.107 370 M CB -0.105 32.531 32.600 0.059 0.000 1.356 370 M HN 0.232 nan 8.290 nan 0.000 0.406 371 L N -0.523 120.604 121.223 -0.160 0.000 2.046 371 L HA -0.216 4.116 4.340 -0.015 0.000 0.208 371 L C 2.399 179.016 176.870 -0.423 0.000 1.077 371 L CA 0.999 55.595 54.840 -0.406 0.000 0.747 371 L CB -0.761 40.916 42.059 -0.636 0.000 0.896 371 L HN 0.174 nan 8.230 nan 0.000 0.432 372 V N 0.266 120.027 119.914 -0.254 0.000 2.255 372 V HA -0.314 3.797 4.120 -0.015 0.000 0.247 372 V C 2.202 178.271 176.094 -0.042 0.000 1.051 372 V CA 2.085 64.364 62.300 -0.035 0.000 1.018 372 V CB -0.695 31.165 31.823 0.060 0.000 0.641 372 V HN 0.511 nan 8.190 nan 0.000 0.445 373 N N -0.298 118.362 118.700 -0.065 0.000 2.223 373 N HA -0.108 4.624 4.740 -0.015 0.000 0.185 373 N C 1.485 176.935 175.510 -0.101 0.000 1.016 373 N CA 1.047 54.057 53.050 -0.067 0.000 0.863 373 N CB -0.319 38.125 38.487 -0.072 0.000 0.983 373 N HN 0.345 nan 8.380 nan 0.000 0.429 374 L N -0.235 120.896 121.223 -0.154 0.000 2.307 374 L HA 0.215 4.546 4.340 -0.015 0.000 0.211 374 L C 1.555 178.352 176.870 -0.122 0.000 1.099 374 L CA 0.920 55.642 54.840 -0.197 0.000 0.816 374 L CB 0.066 41.943 42.059 -0.304 0.000 0.952 374 L HN 0.049 nan 8.230 nan 0.000 0.455 375 L N -2.463 118.701 121.223 -0.099 0.000 2.614 375 L HA 0.372 4.704 4.340 -0.015 0.000 0.185 375 L C -0.205 176.694 176.870 0.048 0.000 1.098 375 L CA -0.168 54.664 54.840 -0.012 0.000 0.852 375 L CB 0.163 42.214 42.059 -0.014 0.000 1.213 375 L HN 0.010 nan 8.230 nan 0.000 0.491 376 D N 0.000 120.447 120.400 0.079 0.000 6.856 376 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 376 D CA 0.000 54.063 54.000 0.106 0.000 0.868 376 D CB 0.000 40.843 40.800 0.071 0.000 0.688 376 D HN 0.000 nan 8.370 nan 0.000 0.683