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 2nvp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSTNELKEI VRKIGKDLSG KIEDKKLQEL FYNCFINTXD TTVEVSEGDA DATA SEQUENCE FVITGDIPAX WLRDSTSQVE HYLPFVKEYP ELKAIFTGLI NRQVKCIFID DATA SEQUENCE PYANAFNKEP NGQKWDNDIT KDSPWVWERK YEIDSLCYPV RLIHKYWKES DATA SEQUENCE GDETFFNDDI KKAFNXIIDL WRVEQYHREK SDYSFQRLNC SVTDTLSHEG DATA SEQUENCE LGTPVTYTGX TWSGFRPSDD ACEYGYLIPA NXFAVVALRY ISEIAEKVYK DATA SEQUENCE DEELKEKADS LREEIDNAIE KHGKVYKEGF GEVYAYETDG XGNYNFXDDA DATA SEQUENCE NVPSLLSIPY LEYKGIEDEV YQNTRKFILS KNNRFFFEGK AAKGIGSPHT DATA SEQUENCE PDQYIWHIAL SXQGLTTNNQ EEIDQLIKLL KETDAGTGYX HEGFHVDDPT DATA SEQUENCE KFTRDWFAWS NSLFSHFIYE KVINKKLEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3 L N 2.319 123.545 121.223 0.005 0.000 2.197 3 L HA -0.040 4.299 4.340 -0.002 0.000 0.215 3 L C 1.424 178.287 176.870 -0.012 0.000 1.095 3 L CA 1.724 56.563 54.840 -0.002 0.000 0.764 3 L CB -0.253 41.809 42.059 0.004 0.000 0.897 3 L HN 0.485 nan 8.230 nan 0.000 0.436 4 S N -1.946 113.747 115.700 -0.011 0.000 2.584 4 S HA 0.070 4.539 4.470 -0.002 0.000 0.273 4 S C 1.375 175.960 174.600 -0.026 0.000 1.311 4 S CA -0.183 58.008 58.200 -0.015 0.000 1.034 4 S CB 1.475 64.670 63.200 -0.009 0.000 0.939 4 S HN 0.181 nan 8.310 nan 0.000 0.513 5 T N 4.086 118.625 114.554 -0.026 0.000 2.652 5 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 5 T C 1.653 176.331 174.700 -0.036 0.000 1.039 5 T CA 2.173 64.252 62.100 -0.034 0.000 1.153 5 T CB -0.786 68.070 68.868 -0.021 0.000 0.863 5 T HN 0.792 nan 8.240 nan 0.000 0.428 6 N N 0.485 119.171 118.700 -0.023 0.000 2.223 6 N HA -0.102 4.637 4.740 -0.002 0.000 0.185 6 N C 1.974 177.470 175.510 -0.023 0.000 1.016 6 N CA 0.890 53.928 53.050 -0.020 0.000 0.863 6 N CB -0.052 38.429 38.487 -0.010 0.000 0.983 6 N HN 0.565 nan 8.380 nan 0.000 0.429 7 E N 1.078 121.266 120.200 -0.021 0.000 2.072 7 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 7 E C 2.013 178.592 176.600 -0.035 0.000 0.985 7 E CA 0.676 57.065 56.400 -0.018 0.000 0.801 7 E CB -0.080 29.615 29.700 -0.008 0.000 0.750 7 E HN 0.347 nan 8.360 nan 0.000 0.452 8 L N 1.070 122.261 121.223 -0.054 0.000 2.131 8 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 8 L C 2.326 179.122 176.870 -0.124 0.000 1.092 8 L CA 1.188 55.972 54.840 -0.092 0.000 0.759 8 L CB -0.243 41.746 42.059 -0.116 0.000 0.903 8 L HN 0.074 nan 8.230 nan 0.000 0.435 9 K N -0.112 120.232 120.400 -0.094 0.000 2.057 9 K HA -0.259 4.060 4.320 -0.002 0.000 0.207 9 K C 1.987 178.547 176.600 -0.066 0.000 1.049 9 K CA 1.617 57.850 56.287 -0.090 0.000 0.931 9 K CB -0.150 32.321 32.500 -0.048 0.000 0.714 9 K HN 0.292 nan 8.250 nan 0.000 0.440 10 E N 1.147 121.323 120.200 -0.040 0.000 2.118 10 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 10 E C 1.878 178.455 176.600 -0.038 0.000 0.992 10 E CA 1.089 57.479 56.400 -0.017 0.000 0.804 10 E CB 0.003 29.701 29.700 -0.003 0.000 0.741 10 E HN 0.277 nan 8.360 nan 0.000 0.458 11 I N 0.086 120.606 120.570 -0.084 0.000 2.286 11 I HA -0.210 3.958 4.170 -0.002 0.000 0.245 11 I C 2.241 178.214 176.117 -0.240 0.000 1.104 11 I CA 0.547 61.751 61.300 -0.160 0.000 1.397 11 I CB -0.024 37.872 38.000 -0.174 0.000 1.072 11 I HN 0.075 nan 8.210 nan 0.000 0.417 12 V N 0.825 120.605 119.914 -0.223 0.000 2.515 12 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 12 V C 2.466 178.566 176.094 0.011 0.000 1.058 12 V CA 1.662 63.840 62.300 -0.202 0.000 1.064 12 V CB -0.789 30.799 31.823 -0.391 0.000 0.675 12 V HN 0.370 nan 8.190 nan 0.000 0.461 13 R N 0.026 120.538 120.500 0.020 0.000 2.115 13 R HA -0.123 4.216 4.340 -0.002 0.000 0.230 13 R C 2.434 178.847 176.300 0.189 0.000 1.111 13 R CA 1.242 57.441 56.100 0.165 0.000 0.976 13 R CB -0.279 30.128 30.300 0.178 0.000 0.870 13 R HN 0.462 nan 8.270 nan 0.000 0.445 14 K N 1.366 121.796 120.400 0.050 0.000 2.002 14 K HA -0.133 4.186 4.320 -0.002 0.000 0.209 14 K C 1.994 178.585 176.600 -0.015 0.000 1.048 14 K CA 1.411 57.710 56.287 0.020 0.000 0.930 14 K CB -0.072 32.422 32.500 -0.011 0.000 0.714 14 K HN 0.089 nan 8.250 nan 0.000 0.438 15 I N 0.786 121.278 120.570 -0.129 0.000 2.208 15 I HA -0.203 3.965 4.170 -0.002 0.000 0.245 15 I C 2.521 178.482 176.117 -0.259 0.000 1.097 15 I CA 1.435 62.587 61.300 -0.246 0.000 1.363 15 I CB -0.692 37.023 38.000 -0.475 0.000 1.051 15 I HN 0.398 nan 8.210 nan 0.000 0.413 16 G N 0.676 109.392 108.800 -0.141 0.000 2.418 16 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.217 16 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.217 16 G C 1.786 176.833 174.900 0.245 0.000 1.158 16 G CA 0.446 45.459 45.100 -0.146 0.000 0.771 16 G HN 0.127 nan 8.290 nan 0.000 0.545 17 K N 0.696 121.250 120.400 0.256 0.000 2.097 17 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 17 K C 2.112 178.727 176.600 0.025 0.000 1.050 17 K CA 1.022 57.356 56.287 0.079 0.000 0.938 17 K CB -0.301 32.181 32.500 -0.030 0.000 0.718 17 K HN 0.260 nan 8.250 nan 0.000 0.442 18 D N 0.807 121.213 120.400 0.010 0.000 2.084 18 D HA -0.132 4.507 4.640 -0.002 0.000 0.196 18 D C 2.140 178.427 176.300 -0.022 0.000 0.985 18 D CA 0.856 54.854 54.000 -0.004 0.000 0.826 18 D CB -0.164 40.642 40.800 0.011 0.000 0.978 18 D HN 0.127 nan 8.370 nan 0.000 0.456 19 L N 1.342 122.538 121.223 -0.044 0.000 2.042 19 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 19 L C 2.749 179.499 176.870 -0.200 0.000 1.076 19 L CA 1.466 56.247 54.840 -0.098 0.000 0.749 19 L CB -0.648 41.350 42.059 -0.102 0.000 0.893 19 L HN 0.076 nan 8.230 nan 0.000 0.432 20 S N -0.020 115.658 115.700 -0.037 0.000 2.382 20 S HA -0.139 4.329 4.470 -0.002 0.000 0.228 20 S C 2.108 176.665 174.600 -0.071 0.000 1.027 20 S CA 0.984 59.172 58.200 -0.020 0.000 0.991 20 S CB -1.262 62.086 63.200 0.247 0.000 0.823 20 S HN 0.443 nan 8.310 nan 0.000 0.469 21 G N 1.587 110.356 108.800 -0.052 0.000 2.479 21 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.220 21 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.220 21 G C 1.368 176.222 174.900 -0.077 0.000 1.115 21 G CA 0.612 45.678 45.100 -0.058 0.000 0.757 21 G HN 0.606 nan 8.290 nan 0.000 0.560 22 K N -0.384 119.951 120.400 -0.108 0.000 2.458 22 K HA 0.276 4.595 4.320 -0.002 0.000 0.194 22 K C -0.001 176.509 176.600 -0.149 0.000 1.024 22 K CA -0.121 56.094 56.287 -0.121 0.000 1.108 22 K CB 0.324 32.748 32.500 -0.127 0.000 0.846 22 K HN 0.293 nan 8.250 nan 0.000 0.518 23 I N 1.303 121.783 120.570 -0.150 0.000 2.330 23 I HA 0.052 4.221 4.170 -0.002 0.000 0.289 23 I C 1.152 177.217 176.117 -0.088 0.000 1.001 23 I CA -0.405 60.809 61.300 -0.143 0.000 1.193 23 I CB 1.601 39.502 38.000 -0.166 0.000 1.345 23 I HN 0.000 nan 8.210 nan 0.000 0.461 24 E N 2.977 123.130 120.200 -0.078 0.000 2.047 24 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 24 E C 0.529 177.104 176.600 -0.040 0.000 0.987 24 E CA 0.954 57.321 56.400 -0.056 0.000 0.799 24 E CB 0.023 29.691 29.700 -0.053 0.000 0.752 24 E HN 0.592 nan 8.360 nan 0.000 0.449 25 D N 1.728 122.106 120.400 -0.037 0.000 2.472 25 D HA -0.090 4.548 4.640 -0.002 0.000 0.248 25 D C 1.248 177.543 176.300 -0.009 0.000 1.174 25 D CA 0.113 54.102 54.000 -0.019 0.000 0.883 25 D CB 0.780 41.574 40.800 -0.011 0.000 1.149 25 D HN -0.029 nan 8.370 nan 0.000 0.488 26 K N 4.993 125.388 120.400 -0.008 0.000 2.002 26 K HA -0.214 4.105 4.320 -0.002 0.000 0.209 26 K C 1.684 178.290 176.600 0.010 0.000 1.048 26 K CA 0.825 57.110 56.287 -0.004 0.000 0.930 26 K CB -0.476 32.018 32.500 -0.010 0.000 0.714 26 K HN 0.200 nan 8.250 nan 0.000 0.438 27 K N 1.439 121.844 120.400 0.007 0.000 2.020 27 K HA -0.128 4.191 4.320 -0.002 0.000 0.212 27 K C 2.236 178.860 176.600 0.041 0.000 1.050 27 K CA 1.148 57.440 56.287 0.009 0.000 0.929 27 K CB -0.680 31.818 32.500 -0.003 0.000 0.714 27 K HN 0.155 nan 8.250 nan 0.000 0.443 28 L N 1.337 122.596 121.223 0.060 0.000 2.046 28 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 28 L C 2.454 179.421 176.870 0.162 0.000 1.077 28 L CA 1.998 56.912 54.840 0.124 0.000 0.747 28 L CB -0.897 41.214 42.059 0.087 0.000 0.896 28 L HN 0.495 nan 8.230 nan 0.000 0.432 29 Q N -0.455 119.403 119.800 0.097 0.000 2.045 29 Q HA -0.322 4.017 4.340 -0.002 0.000 0.206 29 Q C 2.232 178.352 176.000 0.201 0.000 0.991 29 Q CA 2.463 58.336 55.803 0.117 0.000 0.851 29 Q CB -0.331 28.432 28.738 0.041 0.000 0.911 29 Q HN 0.736 nan 8.270 nan 0.000 0.418 30 E N -0.348 119.927 120.200 0.124 0.000 2.110 30 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 30 E C 2.052 178.727 176.600 0.125 0.000 0.988 30 E CA 1.009 57.475 56.400 0.110 0.000 0.804 30 E CB -0.112 29.607 29.700 0.032 0.000 0.745 30 E HN 0.371 nan 8.360 nan 0.000 0.458 31 L N 0.354 121.653 121.223 0.128 0.000 2.056 31 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 31 L C 2.172 179.231 176.870 0.315 0.000 1.078 31 L CA 1.667 56.578 54.840 0.119 0.000 0.749 31 L CB -0.758 41.376 42.059 0.125 0.000 0.901 31 L HN 0.292 nan 8.230 nan 0.000 0.433 32 F N -1.404 118.707 119.950 0.268 0.000 2.102 32 F HA -0.293 4.233 4.527 -0.003 0.000 0.298 32 F C 2.449 178.388 175.800 0.232 0.000 1.105 32 F CA 1.814 59.949 58.000 0.225 0.000 1.239 32 F CB -0.633 38.414 39.000 0.079 0.000 0.991 32 F HN 0.226 nan 8.300 nan 0.000 0.474 33 Y N 1.795 122.168 120.300 0.122 0.000 2.145 33 Y HA -0.267 4.282 4.550 -0.002 0.000 0.286 33 Y C 2.268 178.176 175.900 0.013 0.000 1.145 33 Y CA 2.224 60.346 58.100 0.036 0.000 1.148 33 Y CB -0.876 37.652 38.460 0.113 0.000 0.981 33 Y HN 0.092 nan 8.280 nan 0.000 0.507 34 N N -0.529 118.147 118.700 -0.041 0.000 2.120 34 N HA -0.202 4.537 4.740 -0.002 0.000 0.188 34 N C 1.879 177.371 175.510 -0.029 0.000 1.024 34 N CA 1.836 54.798 53.050 -0.146 0.000 0.852 34 N CB -1.000 37.230 38.487 -0.429 0.000 1.003 34 N HN 0.410 nan 8.380 nan 0.000 0.424 35 C N 0.034 119.331 119.300 -0.006 0.000 2.464 35 C HA 0.083 4.542 4.460 -0.002 0.000 0.278 35 C C 2.465 177.444 174.990 -0.020 0.000 1.375 35 C CA -0.515 58.559 59.018 0.094 0.000 1.761 35 C CB -1.432 26.448 27.740 0.234 0.000 1.944 35 C HN 0.343 nan 8.230 nan 0.000 0.509 36 F N 2.721 122.471 119.950 -0.333 0.000 2.206 36 F HA 0.000 4.526 4.527 -0.003 0.000 0.298 36 F C 2.020 177.843 175.800 0.038 0.000 1.090 36 F CA 1.683 59.514 58.000 -0.281 0.000 1.323 36 F CB -0.225 38.330 39.000 -0.743 0.000 1.028 36 F HN 0.274 nan 8.300 nan 0.000 0.492 37 I N -2.317 118.229 120.570 -0.040 0.000 3.419 37 I HA -0.047 4.122 4.170 -0.002 0.000 0.286 37 I C 2.010 178.148 176.117 0.035 0.000 1.268 37 I CA 0.587 61.857 61.300 -0.050 0.000 1.414 37 I CB -0.991 36.879 38.000 -0.216 0.000 1.074 37 I HN 0.217 nan 8.210 nan 0.000 0.457 38 N N 1.671 120.423 118.700 0.087 0.000 2.021 38 N HA -0.156 4.583 4.740 -0.002 0.000 0.198 38 N C 0.858 176.482 175.510 0.189 0.000 1.041 38 N CA 2.033 55.185 53.050 0.169 0.000 0.862 38 N CB -0.121 38.504 38.487 0.229 0.000 1.048 38 N HN 0.400 nan 8.380 nan 0.000 0.427 42 T N -3.247 111.378 114.554 0.119 0.000 2.966 42 T HA 0.130 4.479 4.350 -0.002 0.000 0.254 42 T C 1.466 176.339 174.700 0.288 0.000 0.961 42 T CA 1.023 63.236 62.100 0.188 0.000 0.915 42 T CB 0.302 69.317 68.868 0.246 0.000 1.186 42 T HN 0.033 nan 8.240 nan 0.000 0.505 43 T N -0.225 114.460 114.554 0.218 0.000 3.010 43 T HA 0.487 4.836 4.350 -0.002 0.000 0.257 43 T C 0.293 175.031 174.700 0.064 0.000 1.020 43 T CA -0.215 61.968 62.100 0.138 0.000 0.938 43 T CB 0.132 69.035 68.868 0.058 0.000 1.049 43 T HN 0.199 nan 8.240 nan 0.000 0.522 44 V N 1.346 121.291 119.914 0.051 0.000 2.612 44 V HA 0.656 4.775 4.120 -0.002 0.000 0.301 44 V C -0.443 175.667 176.094 0.027 0.000 1.046 44 V CA -0.852 61.455 62.300 0.011 0.000 0.946 44 V CB 1.747 33.546 31.823 -0.040 0.000 1.003 44 V HN 0.454 nan 8.190 nan 0.000 0.459 45 E N 1.804 122.025 120.200 0.035 0.000 2.304 45 E HA 0.608 4.956 4.350 -0.002 0.000 0.277 45 E C -1.636 174.974 176.600 0.016 0.000 0.898 45 E CA -0.518 55.904 56.400 0.037 0.000 0.764 45 E CB 2.354 32.102 29.700 0.081 0.000 1.216 45 E HN 0.617 nan 8.360 nan 0.000 0.419 46 V N 1.022 120.929 119.914 -0.013 0.000 2.715 46 V HA 0.934 5.053 4.120 -0.002 0.000 0.310 46 V C -0.385 175.700 176.094 -0.017 0.000 1.054 46 V CA -0.339 61.945 62.300 -0.027 0.000 0.928 46 V CB 1.437 33.226 31.823 -0.057 0.000 1.007 46 V HN 0.696 nan 8.190 nan 0.000 0.437 47 S N 1.087 116.777 115.700 -0.016 0.000 2.671 47 S HA 0.635 5.104 4.470 -0.002 0.000 0.277 47 S C -0.556 174.035 174.600 -0.014 0.000 1.165 47 S CA -0.722 57.472 58.200 -0.011 0.000 0.822 47 S CB 1.506 64.703 63.200 -0.006 0.000 1.150 47 S HN 1.149 nan 8.310 nan 0.000 0.479 48 E N 0.771 120.966 120.200 -0.009 0.000 2.606 48 E HA 0.364 4.713 4.350 -0.002 0.000 0.248 48 E C 1.426 178.019 176.600 -0.012 0.000 1.005 48 E CA 1.710 58.106 56.400 -0.007 0.000 0.946 48 E CB -0.661 29.038 29.700 -0.001 0.000 0.928 48 E HN 1.571 nan 8.360 nan 0.000 0.494 49 G N 3.745 112.534 108.800 -0.018 0.000 2.187 49 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.261 49 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.261 49 G C 0.040 174.914 174.900 -0.042 0.000 1.000 49 G CA 0.627 45.711 45.100 -0.027 0.000 0.718 49 G HN 0.704 nan 8.290 nan 0.000 0.519 50 D N -1.180 119.196 120.400 -0.041 0.000 2.583 50 D HA 0.828 5.467 4.640 -0.002 0.000 0.248 50 D C -0.380 175.897 176.300 -0.039 0.000 1.209 50 D CA 0.512 54.489 54.000 -0.038 0.000 0.848 50 D CB 1.484 42.278 40.800 -0.010 0.000 1.431 50 D HN 1.070 nan 8.370 nan 0.000 0.436 51 A N 1.139 123.946 122.820 -0.021 0.000 2.566 51 A HA 0.613 4.932 4.320 -0.002 0.000 0.297 51 A C -2.026 175.603 177.584 0.075 0.000 1.059 51 A CA -0.640 51.387 52.037 -0.017 0.000 0.691 51 A CB 0.696 19.626 19.000 -0.116 0.000 1.282 51 A HN 0.447 nan 8.150 nan 0.000 0.401 52 F N 2.090 121.997 119.950 -0.072 0.000 2.547 52 F HA 0.657 5.183 4.527 -0.002 0.000 0.316 52 F C -1.006 174.765 175.800 -0.049 0.000 1.121 52 F CA -0.507 57.463 58.000 -0.049 0.000 0.911 52 F CB 2.180 41.168 39.000 -0.020 0.000 1.179 52 F HN 0.404 nan 8.300 nan 0.000 0.443 53 V N 7.646 127.246 119.914 -0.523 0.000 2.349 53 V HA 0.335 4.453 4.120 -0.002 0.000 0.284 53 V C 0.139 175.981 176.094 -0.421 0.000 1.014 53 V CA -0.769 61.334 62.300 -0.328 0.000 0.826 53 V CB 1.067 32.747 31.823 -0.238 0.000 1.009 53 V HN 0.673 nan 8.190 nan 0.000 0.431 54 I N 1.905 122.334 120.570 -0.234 0.000 2.823 54 I HA 0.386 4.555 4.170 -0.002 0.000 0.290 54 I C 1.624 177.591 176.117 -0.249 0.000 1.091 54 I CA 0.047 61.224 61.300 -0.205 0.000 1.365 54 I CB 1.301 39.262 38.000 -0.065 0.000 1.427 54 I HN 0.673 nan 8.210 nan 0.000 0.583 55 T N 0.972 115.347 114.554 -0.298 0.000 2.951 55 T HA 0.386 4.735 4.350 -0.002 0.000 0.268 55 T C 0.980 175.322 174.700 -0.597 0.000 1.073 55 T CA 0.570 62.438 62.100 -0.386 0.000 1.134 55 T CB -0.260 68.307 68.868 -0.502 0.000 0.884 55 T HN 1.289 nan 8.240 nan 0.000 0.479 56 G N 0.762 109.131 108.800 -0.718 0.000 2.152 56 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.058 56 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.058 56 G C -0.256 174.232 174.900 -0.686 0.000 0.966 56 G CA 0.243 44.485 45.100 -1.429 0.000 1.149 56 G HN 0.159 nan 8.290 nan 0.000 0.402 57 D N 0.743 120.916 120.400 -0.378 0.000 2.263 57 D HA -0.005 4.634 4.640 -0.002 0.000 0.208 57 D C 1.094 177.319 176.300 -0.126 0.000 0.971 57 D CA 0.838 54.834 54.000 -0.006 0.000 0.867 57 D CB 0.136 40.973 40.800 0.063 0.000 0.929 57 D HN 0.163 nan 8.370 nan 0.000 0.492 58 I N 2.010 122.399 120.570 -0.302 0.000 2.308 58 I HA 0.091 4.260 4.170 -0.002 0.000 0.293 58 I C -1.882 173.959 176.117 -0.460 0.000 1.078 58 I CA -2.162 58.876 61.300 -0.436 0.000 1.292 58 I CB 0.865 38.488 38.000 -0.629 0.000 1.423 58 I HN -0.329 nan 8.210 nan 0.000 0.493 59 P HA 0.066 nan 4.420 nan 0.000 0.286 59 P C 0.032 177.089 177.300 -0.404 0.000 1.577 59 P CA 0.411 63.322 63.100 -0.314 0.000 0.805 59 P CB 0.211 31.789 31.700 -0.203 0.000 1.706 63 L N 1.914 123.254 121.223 0.195 0.000 2.141 63 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 63 L C 2.557 179.473 176.870 0.077 0.000 1.094 63 L CA 1.655 56.565 54.840 0.116 0.000 0.763 63 L CB -0.373 41.785 42.059 0.165 0.000 0.908 63 L HN 0.421 nan 8.230 nan 0.000 0.437 64 R N 0.269 120.840 120.500 0.118 0.000 2.062 64 R HA -0.198 4.141 4.340 -0.002 0.000 0.231 64 R C 2.150 178.115 176.300 -0.558 0.000 1.136 64 R CA 1.984 57.956 56.100 -0.213 0.000 0.948 64 R CB -0.417 29.917 30.300 0.056 0.000 0.845 64 R HN 0.309 nan 8.270 nan 0.000 0.430 65 D N 0.011 120.253 120.400 -0.262 0.000 2.097 65 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 65 D C 1.817 177.904 176.300 -0.354 0.000 0.989 65 D CA 1.911 55.681 54.000 -0.382 0.000 0.827 65 D CB 0.025 40.697 40.800 -0.212 0.000 0.966 65 D HN 0.402 nan 8.370 nan 0.000 0.456 66 S N -0.098 115.474 115.700 -0.213 0.000 2.351 66 S HA -0.188 4.281 4.470 -0.002 0.000 0.220 66 S C 2.182 176.655 174.600 -0.211 0.000 1.035 66 S CA 2.122 60.200 58.200 -0.204 0.000 1.031 66 S CB -1.216 61.869 63.200 -0.190 0.000 0.928 66 S HN 0.215 nan 8.310 nan 0.000 0.433 67 T N 2.485 116.918 114.554 -0.201 0.000 2.665 67 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 67 T C 2.211 176.779 174.700 -0.219 0.000 1.035 67 T CA 1.821 63.846 62.100 -0.126 0.000 1.151 67 T CB -0.841 68.034 68.868 0.011 0.000 0.862 67 T HN 0.522 nan 8.240 nan 0.000 0.438 68 S N 1.209 116.567 115.700 -0.569 0.000 2.359 68 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 68 S C 2.232 176.558 174.600 -0.458 0.000 1.035 68 S CA 1.158 58.825 58.200 -0.889 0.000 1.018 68 S CB -0.418 61.457 63.200 -2.208 0.000 0.876 68 S HN 0.536 nan 8.310 nan 0.000 0.448 69 Q N 0.196 119.814 119.800 -0.303 0.000 2.112 69 Q HA -0.136 4.202 4.340 -0.002 0.000 0.206 69 Q C 2.389 178.428 176.000 0.064 0.000 0.987 69 Q CA 1.884 57.695 55.803 0.014 0.000 0.858 69 Q CB -0.423 28.304 28.738 -0.018 0.000 0.905 69 Q HN 0.681 nan 8.270 nan 0.000 0.420 70 V N -2.752 117.160 119.914 -0.002 0.000 3.235 70 V HA -0.043 4.076 4.120 -0.002 0.000 0.259 70 V C 1.533 177.713 176.094 0.144 0.000 1.133 70 V CA 0.856 63.165 62.300 0.015 0.000 1.128 70 V CB -0.322 31.453 31.823 -0.078 0.000 0.757 70 V HN 0.184 nan 8.190 nan 0.000 0.469 71 E N 1.632 121.932 120.200 0.168 0.000 2.070 71 E HA -0.282 4.067 4.350 -0.002 0.000 0.197 71 E C 2.083 178.746 176.600 0.105 0.000 1.004 71 E CA 1.864 58.369 56.400 0.175 0.000 0.805 71 E CB -0.462 29.307 29.700 0.115 0.000 0.744 71 E HN 0.979 nan 8.360 nan 0.000 0.451 72 H N -0.823 118.186 119.070 -0.103 0.000 2.568 72 H HA -0.131 4.423 4.556 -0.002 0.000 0.281 72 H C 0.681 176.058 175.328 0.082 0.000 1.028 72 H CA 0.851 56.859 56.048 -0.066 0.000 1.199 72 H CB -0.289 29.424 29.762 -0.082 0.000 1.352 72 H HN 0.293 nan 8.280 nan 0.000 0.605 73 Y N 0.350 120.620 120.300 -0.050 0.000 2.458 73 Y HA 0.192 4.741 4.550 -0.002 0.000 0.254 73 Y C 2.514 178.604 175.900 0.318 0.000 1.120 73 Y CA -0.565 57.647 58.100 0.187 0.000 1.282 73 Y CB -0.071 38.413 38.460 0.040 0.000 1.109 73 Y HN 0.083 nan 8.280 nan 0.000 0.526 74 L N 0.648 122.010 121.223 0.231 0.000 1.990 74 L HA -0.203 4.135 4.340 -0.002 0.000 0.213 74 L C -0.623 176.130 176.870 -0.196 0.000 1.072 74 L CA 1.519 56.271 54.840 -0.146 0.000 0.755 74 L CB -1.527 40.394 42.059 -0.230 0.000 0.889 74 L HN 0.076 nan 8.230 nan 0.000 0.432 75 P HA -0.145 nan 4.420 nan 0.000 0.249 75 P C 0.172 176.963 177.300 -0.849 0.000 1.227 75 P CA 1.317 64.028 63.100 -0.650 0.000 0.753 75 P CB -0.172 31.030 31.700 -0.830 0.000 0.966 76 F N -3.860 116.185 119.950 0.159 0.000 2.856 76 F HA 0.075 4.601 4.527 -0.002 0.000 0.338 76 F C 1.843 177.811 175.800 0.279 0.000 1.100 76 F CA -0.158 57.993 58.000 0.251 0.000 1.150 76 F CB -0.888 38.274 39.000 0.270 0.000 1.101 76 F HN -0.260 nan 8.300 nan 0.000 0.548 77 V N -1.716 118.361 119.914 0.271 0.000 2.515 77 V HA -0.158 3.960 4.120 -0.002 0.000 0.250 77 V C 2.312 178.505 176.094 0.167 0.000 1.058 77 V CA 1.360 63.805 62.300 0.242 0.000 1.064 77 V CB -0.581 31.331 31.823 0.148 0.000 0.675 77 V HN 0.113 nan 8.190 nan 0.000 0.461 78 K N 0.798 121.254 120.400 0.093 0.000 1.985 78 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 78 K C 2.280 178.909 176.600 0.049 0.000 1.047 78 K CA 2.185 58.498 56.287 0.043 0.000 0.932 78 K CB -0.377 32.127 32.500 0.006 0.000 0.716 78 K HN 0.721 nan 8.250 nan 0.000 0.439 79 E N -0.426 119.821 120.200 0.078 0.000 2.150 79 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 79 E C -0.191 176.240 176.600 -0.281 0.000 0.985 79 E CA 0.850 57.198 56.400 -0.087 0.000 0.814 79 E CB 0.217 29.894 29.700 -0.038 0.000 0.752 79 E HN 0.259 nan 8.360 nan 0.000 0.466 80 Y N -0.762 119.620 120.300 0.135 0.000 2.748 80 Y HA 0.285 4.833 4.550 -0.002 0.000 0.359 80 Y C -2.089 173.882 175.900 0.117 0.000 1.030 80 Y CA -2.288 55.882 58.100 0.117 0.000 1.169 80 Y CB 1.392 39.928 38.460 0.128 0.000 1.127 80 Y HN 0.083 nan 8.280 nan 0.000 0.644 81 P HA -0.249 nan 4.420 nan 0.000 0.219 81 P C 1.349 178.748 177.300 0.165 0.000 1.144 81 P CA 1.624 64.817 63.100 0.155 0.000 0.806 81 P CB 0.340 32.098 31.700 0.097 0.000 0.771 82 E N -0.107 120.190 120.200 0.162 0.000 2.338 82 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 82 E C 1.598 178.264 176.600 0.110 0.000 1.007 82 E CA 0.871 57.344 56.400 0.121 0.000 0.849 82 E CB -1.042 28.723 29.700 0.109 0.000 0.774 82 E HN 0.342 nan 8.360 nan 0.000 0.506 83 L N 0.425 121.749 121.223 0.168 0.000 2.492 83 L HA 0.039 4.378 4.340 -0.002 0.000 0.223 83 L C 2.275 179.290 176.870 0.242 0.000 1.132 83 L CA 0.427 55.358 54.840 0.153 0.000 0.850 83 L CB -0.156 42.044 42.059 0.233 0.000 0.966 83 L HN 0.009 nan 8.230 nan 0.000 0.454 84 K N 0.674 121.237 120.400 0.272 0.000 2.147 84 K HA -0.121 4.197 4.320 -0.002 0.000 0.205 84 K C 2.202 178.855 176.600 0.088 0.000 1.049 84 K CA 1.267 57.741 56.287 0.311 0.000 0.936 84 K CB -0.189 32.488 32.500 0.295 0.000 0.722 84 K HN 0.274 nan 8.250 nan 0.000 0.446 85 A N 1.225 124.060 122.820 0.025 0.000 2.070 85 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 85 A C 1.987 179.482 177.584 -0.149 0.000 1.159 85 A CA 1.121 53.126 52.037 -0.054 0.000 0.656 85 A CB -0.545 18.436 19.000 -0.032 0.000 0.800 85 A HN 0.179 nan 8.150 nan 0.000 0.453 86 I N -1.854 118.582 120.570 -0.223 0.000 2.193 86 I HA -0.204 3.965 4.170 -0.002 0.000 0.240 86 I C 2.166 177.954 176.117 -0.550 0.000 1.084 86 I CA 1.303 62.348 61.300 -0.425 0.000 1.365 86 I CB -0.393 37.219 38.000 -0.647 0.000 1.064 86 I HN 0.329 nan 8.210 nan 0.000 0.410 87 F N 0.977 120.733 119.950 -0.324 0.000 2.113 87 F HA -0.198 4.327 4.527 -0.002 0.000 0.297 87 F C 2.964 178.359 175.800 -0.675 0.000 1.103 87 F CA 1.752 59.426 58.000 -0.543 0.000 1.248 87 F CB -1.500 36.987 39.000 -0.855 0.000 0.999 87 F HN 0.127 nan 8.300 nan 0.000 0.475 88 T N -2.271 111.964 114.554 -0.531 0.000 2.788 88 T HA -0.068 4.280 4.350 -0.002 0.000 0.268 88 T C 2.349 176.892 174.700 -0.261 0.000 1.044 88 T CA 1.182 63.005 62.100 -0.461 0.000 1.139 88 T CB -1.291 67.415 68.868 -0.270 0.000 0.867 88 T HN 0.310 nan 8.240 nan 0.000 0.454 89 G N 1.065 109.738 108.800 -0.212 0.000 2.408 89 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.217 89 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.217 89 G C 1.502 176.308 174.900 -0.157 0.000 1.150 89 G CA 0.475 45.484 45.100 -0.151 0.000 0.776 89 G HN 0.481 nan 8.290 nan 0.000 0.542 90 L N 0.048 121.151 121.223 -0.201 0.000 2.093 90 L HA 0.078 4.417 4.340 -0.002 0.000 0.208 90 L C 2.786 179.554 176.870 -0.169 0.000 1.085 90 L CA 0.829 55.560 54.840 -0.181 0.000 0.755 90 L CB -0.172 41.763 42.059 -0.207 0.000 0.904 90 L HN 0.230 nan 8.230 nan 0.000 0.435 91 I N 0.013 120.467 120.570 -0.193 0.000 2.202 91 I HA -0.320 3.848 4.170 -0.002 0.000 0.242 91 I C 2.131 178.149 176.117 -0.164 0.000 1.091 91 I CA 1.081 62.281 61.300 -0.167 0.000 1.368 91 I CB -0.373 37.491 38.000 -0.227 0.000 1.058 91 I HN 0.352 nan 8.210 nan 0.000 0.410 92 N N 0.684 119.289 118.700 -0.159 0.000 2.149 92 N HA -0.225 4.513 4.740 -0.002 0.000 0.188 92 N C 1.906 177.292 175.510 -0.207 0.000 1.019 92 N CA 1.162 54.115 53.050 -0.163 0.000 0.857 92 N CB -0.459 37.958 38.487 -0.116 0.000 0.997 92 N HN 0.242 nan 8.380 nan 0.000 0.426 93 R N 1.522 121.917 120.500 -0.174 0.000 2.062 93 R HA 0.022 4.360 4.340 -0.002 0.000 0.231 93 R C 2.046 178.184 176.300 -0.270 0.000 1.136 93 R CA 1.463 57.458 56.100 -0.174 0.000 0.948 93 R CB -0.609 29.644 30.300 -0.077 0.000 0.845 93 R HN 0.308 nan 8.270 nan 0.000 0.430 94 Q N -0.436 119.217 119.800 -0.245 0.000 2.061 94 Q HA -0.146 4.193 4.340 -0.002 0.000 0.204 94 Q C 2.073 177.860 176.000 -0.356 0.000 0.984 94 Q CA 2.004 57.642 55.803 -0.276 0.000 0.846 94 Q CB -0.166 28.474 28.738 -0.164 0.000 0.902 94 Q HN 0.207 nan 8.270 nan 0.000 0.421 95 V N 1.358 121.052 119.914 -0.367 0.000 2.332 95 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 95 V C 2.061 177.665 176.094 -0.817 0.000 1.055 95 V CA 1.872 63.842 62.300 -0.552 0.000 1.038 95 V CB -0.464 31.033 31.823 -0.543 0.000 0.651 95 V HN 0.319 nan 8.190 nan 0.000 0.450 96 K N -0.835 119.178 120.400 -0.645 0.000 2.097 96 K HA -0.167 4.152 4.320 -0.002 0.000 0.205 96 K C 2.246 178.514 176.600 -0.554 0.000 1.050 96 K CA 1.701 57.630 56.287 -0.597 0.000 0.938 96 K CB -0.488 31.731 32.500 -0.469 0.000 0.718 96 K HN 0.458 nan 8.250 nan 0.000 0.442 97 C N 0.982 119.890 119.300 -0.653 0.000 2.429 97 C HA -0.084 4.375 4.460 -0.002 0.000 0.277 97 C C 2.532 177.175 174.990 -0.578 0.000 1.262 97 C CA 0.475 58.886 59.018 -1.012 0.000 1.733 97 C CB -0.697 26.036 27.740 -1.679 0.000 2.010 97 C HN 0.409 nan 8.230 nan 0.000 0.483 98 I N 0.074 120.427 120.570 -0.362 0.000 2.286 98 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 98 I C 2.224 178.437 176.117 0.159 0.000 1.115 98 I CA 1.526 62.791 61.300 -0.059 0.000 1.392 98 I CB -0.399 37.563 38.000 -0.063 0.000 1.065 98 I HN 0.212 nan 8.210 nan 0.000 0.418 99 F N 0.576 120.439 119.950 -0.145 0.000 2.259 99 F HA -0.079 4.447 4.527 -0.003 0.000 0.298 99 F C 2.341 178.101 175.800 -0.068 0.000 1.088 99 F CA 0.871 58.806 58.000 -0.108 0.000 1.358 99 F CB -0.903 38.013 39.000 -0.139 0.000 1.040 99 F HN 0.007 nan 8.300 nan 0.000 0.505 100 I N -0.786 119.842 120.570 0.098 0.000 2.202 100 I HA -0.179 3.990 4.170 -0.002 0.000 0.242 100 I C -0.032 176.232 176.117 0.244 0.000 1.091 100 I CA 1.578 62.942 61.300 0.106 0.000 1.368 100 I CB 0.029 38.058 38.000 0.048 0.000 1.058 100 I HN -0.039 nan 8.210 nan 0.000 0.410 101 D N -0.789 119.807 120.400 0.327 0.000 2.369 101 D HA 0.086 4.725 4.640 -0.002 0.000 0.212 101 D C -2.221 174.287 176.300 0.347 0.000 1.326 101 D CA -1.197 53.006 54.000 0.338 0.000 0.933 101 D CB 1.335 42.346 40.800 0.352 0.000 1.516 101 D HN -0.143 nan 8.370 nan 0.000 0.557 102 P HA -0.048 nan 4.420 nan 0.000 0.234 102 P C 0.821 178.139 177.300 0.030 0.000 1.167 102 P CA 0.558 63.696 63.100 0.064 0.000 0.763 102 P CB 0.143 31.780 31.700 -0.106 0.000 0.835 103 Y N -0.029 120.389 120.300 0.196 0.000 2.478 103 Y HA 0.333 4.882 4.550 -0.002 0.000 0.261 103 Y C 1.645 177.717 175.900 0.287 0.000 1.127 103 Y CA -0.334 57.875 58.100 0.182 0.000 1.288 103 Y CB 0.081 38.601 38.460 0.100 0.000 1.084 103 Y HN -0.095 nan 8.280 nan 0.000 0.530 104 A N 1.158 124.186 122.820 0.346 0.000 2.340 104 A HA 0.167 4.486 4.320 -0.002 0.000 0.268 104 A C 0.952 178.532 177.584 -0.006 0.000 1.100 104 A CA -0.202 51.874 52.037 0.066 0.000 0.803 104 A CB 0.253 19.070 19.000 -0.305 0.000 1.043 104 A HN 0.493 nan 8.150 nan 0.000 0.488 105 N N 1.077 119.663 118.700 -0.190 0.000 2.454 105 N HA 0.188 4.927 4.740 -0.002 0.000 0.177 105 N C 0.248 175.382 175.510 -0.627 0.000 1.049 105 N CA 0.920 53.824 53.050 -0.242 0.000 0.887 105 N CB 0.261 38.623 38.487 -0.208 0.000 1.095 105 N HN 0.670 nan 8.380 nan 0.000 0.446 106 A N 0.232 122.532 122.820 -0.866 0.000 2.343 106 A HA 0.691 5.009 4.320 -0.002 0.000 0.316 106 A C -1.469 175.757 177.584 -0.597 0.000 1.104 106 A CA -0.596 50.890 52.037 -0.918 0.000 0.768 106 A CB 0.904 19.057 19.000 -1.411 0.000 1.213 106 A HN 0.101 nan 8.150 nan 0.000 0.456 107 F N 1.062 120.975 119.950 -0.062 0.000 2.598 107 F HA 0.491 5.016 4.527 -0.003 0.000 0.327 107 F C 0.388 176.362 175.800 0.290 0.000 1.057 107 F CA -0.857 57.243 58.000 0.167 0.000 0.957 107 F CB 1.818 40.919 39.000 0.168 0.000 1.278 107 F HN 0.480 nan 8.300 nan 0.000 0.484 108 N N 0.863 119.912 118.700 0.582 0.000 2.492 108 N HA 0.174 4.912 4.740 -0.002 0.000 0.289 108 N C 0.779 176.529 175.510 0.401 0.000 1.133 108 N CA -0.527 52.782 53.050 0.431 0.000 0.961 108 N CB 1.795 40.462 38.487 0.301 0.000 1.186 108 N HN 0.623 nan 8.380 nan 0.000 0.493 109 K N 0.473 120.818 120.400 -0.093 0.000 2.147 109 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 109 K C -0.030 176.512 176.600 -0.097 0.000 1.049 109 K CA 1.335 57.195 56.287 -0.710 0.000 0.936 109 K CB 0.318 32.069 32.500 -1.248 0.000 0.722 109 K HN 0.786 nan 8.250 nan 0.000 0.446 110 E N -0.419 119.708 120.200 -0.122 0.000 2.446 110 E HA 0.300 4.648 4.350 -0.002 0.000 0.276 110 E C -2.805 173.410 176.600 -0.642 0.000 0.969 110 E CA -2.343 53.823 56.400 -0.391 0.000 0.800 110 E CB 1.849 31.378 29.700 -0.284 0.000 1.341 110 E HN -0.179 nan 8.360 nan 0.000 0.460 111 P HA 0.069 nan 4.420 nan 0.000 0.256 111 P C -0.782 176.279 177.300 -0.400 0.000 1.688 111 P CA -0.050 62.505 63.100 -0.908 0.000 1.162 111 P CB -0.428 30.554 31.700 -1.197 0.000 1.870 112 N N 1.223 119.789 118.700 -0.223 0.000 2.205 112 N HA 0.133 4.871 4.740 -0.002 0.000 0.201 112 N C 1.343 176.828 175.510 -0.043 0.000 1.128 112 N CA 0.073 53.057 53.050 -0.110 0.000 0.867 112 N CB -0.448 38.000 38.487 -0.064 0.000 0.996 112 N HN 0.318 nan 8.380 nan 0.000 0.503 113 G N -0.191 108.590 108.800 -0.032 0.000 2.184 113 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.264 113 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.264 113 G C -0.158 174.767 174.900 0.041 0.000 0.975 113 G CA 0.330 45.432 45.100 0.004 0.000 0.642 113 G HN 0.524 nan 8.290 nan 0.000 0.536 114 Q N -0.028 119.839 119.800 0.111 0.000 2.286 114 Q HA 0.541 4.880 4.340 -0.002 0.000 0.290 114 Q C 0.254 176.295 176.000 0.067 0.000 1.049 114 Q CA 0.919 56.841 55.803 0.198 0.000 0.923 114 Q CB 0.521 29.530 28.738 0.453 0.000 1.183 114 Q HN 0.331 nan 8.270 nan 0.000 0.383 115 K N 1.693 121.942 120.400 -0.253 0.000 2.464 115 K HA 0.211 4.530 4.320 -0.002 0.000 0.253 115 K C -0.972 175.047 176.600 -0.969 0.000 0.933 115 K CA -0.587 55.364 56.287 -0.561 0.000 0.801 115 K CB 0.712 33.060 32.500 -0.253 0.000 1.271 115 K HN 0.602 nan 8.250 nan 0.000 0.430 116 W N 2.071 122.425 121.300 -1.576 0.000 2.436 116 W HA 0.094 4.753 4.660 -0.003 0.000 0.284 116 W C -0.290 175.983 176.519 -0.410 0.000 1.225 116 W CA 1.174 57.889 57.345 -1.050 0.000 1.271 116 W CB 0.291 29.364 29.460 -0.644 0.000 1.114 116 W HN 0.642 nan 8.180 nan 0.000 0.559 117 D N -2.224 118.070 120.400 -0.176 0.000 2.653 117 D HA 0.069 4.707 4.640 -0.002 0.000 0.258 117 D C -1.420 174.802 176.300 -0.130 0.000 1.252 117 D CA -0.608 53.304 54.000 -0.147 0.000 0.777 117 D CB 0.291 40.981 40.800 -0.183 0.000 1.339 117 D HN -0.221 nan 8.370 nan 0.000 0.422 118 N N 1.567 120.199 118.700 -0.112 0.000 2.555 118 N HA 0.131 4.870 4.740 -0.002 0.000 0.244 118 N C -1.012 174.414 175.510 -0.139 0.000 1.114 118 N CA -0.383 52.601 53.050 -0.110 0.000 0.963 118 N CB 0.289 38.723 38.487 -0.088 0.000 1.276 118 N HN 0.229 nan 8.380 nan 0.000 0.510 119 D N 1.874 122.171 120.400 -0.171 0.000 2.332 119 D HA 0.271 4.909 4.640 -0.002 0.000 0.252 119 D C 0.349 176.453 176.300 -0.327 0.000 1.050 119 D CA -0.253 53.559 54.000 -0.314 0.000 0.970 119 D CB 1.577 42.133 40.800 -0.406 0.000 1.141 119 D HN 0.299 nan 8.370 nan 0.000 0.485 120 I N 1.820 122.116 120.570 -0.458 0.000 2.316 120 I HA 0.236 4.405 4.170 -0.002 0.000 0.286 120 I C 0.058 175.954 176.117 -0.368 0.000 1.107 120 I CA 0.052 61.156 61.300 -0.328 0.000 1.219 120 I CB -0.680 37.164 38.000 -0.261 0.000 1.455 120 I HN 0.199 nan 8.210 nan 0.000 0.498 121 T N 3.008 117.413 114.554 -0.248 0.000 2.658 121 T HA 0.204 4.553 4.350 -0.002 0.000 0.305 121 T C -0.263 174.398 174.700 -0.065 0.000 1.551 121 T CA -1.001 61.002 62.100 -0.162 0.000 0.985 121 T CB 1.927 70.752 68.868 -0.072 0.000 1.731 121 T HN 0.340 nan 8.240 nan 0.000 0.486 122 K N 1.181 121.577 120.400 -0.008 0.000 2.484 122 K HA 0.175 4.494 4.320 -0.002 0.000 0.280 122 K C -0.760 175.873 176.600 0.055 0.000 1.013 122 K CA 0.185 56.492 56.287 0.035 0.000 1.029 122 K CB 0.281 32.831 32.500 0.083 0.000 0.902 122 K HN 0.547 nan 8.250 nan 0.000 0.481 123 D N 1.292 121.718 120.400 0.044 0.000 2.217 123 D HA 0.363 5.002 4.640 -0.002 0.000 0.248 123 D C -1.522 174.830 176.300 0.086 0.000 1.008 123 D CA -0.168 53.861 54.000 0.048 0.000 0.914 123 D CB 1.586 42.397 40.800 0.017 0.000 1.182 123 D HN 0.364 nan 8.370 nan 0.000 0.451 124 S N 1.797 117.559 115.700 0.104 0.000 2.563 124 S HA 0.360 4.829 4.470 -0.002 0.000 0.279 124 S C -2.472 172.220 174.600 0.153 0.000 1.155 124 S CA -0.969 57.327 58.200 0.161 0.000 0.928 124 S CB 1.827 65.170 63.200 0.238 0.000 1.107 124 S HN 0.316 nan 8.310 nan 0.000 0.462 125 P HA 0.049 nan 4.420 nan 0.000 0.230 125 P C 0.621 177.949 177.300 0.046 0.000 1.158 125 P CA 0.659 63.772 63.100 0.022 0.000 0.769 125 P CB -0.074 31.575 31.700 -0.084 0.000 0.807 126 W N -0.131 121.253 121.300 0.139 0.000 2.737 126 W HA 0.074 4.733 4.660 -0.002 0.000 0.262 126 W C 0.636 177.302 176.519 0.246 0.000 1.282 126 W CA -0.020 57.449 57.345 0.206 0.000 1.386 126 W CB 0.174 29.782 29.460 0.247 0.000 1.099 126 W HN -0.369 nan 8.180 nan 0.000 0.621 127 V N 1.363 121.492 119.914 0.359 0.000 2.465 127 V HA -0.029 4.089 4.120 -0.002 0.000 0.279 127 V C 0.439 176.609 176.094 0.127 0.000 1.045 127 V CA -0.565 61.800 62.300 0.108 0.000 0.938 127 V CB 1.258 33.084 31.823 0.005 0.000 0.986 127 V HN 0.252 nan 8.190 nan 0.000 0.467 128 W N 4.359 125.581 121.300 -0.130 0.000 2.704 128 W HA 0.284 4.943 4.660 -0.003 0.000 0.266 128 W C 0.394 176.887 176.519 -0.044 0.000 1.266 128 W CA 0.405 57.707 57.345 -0.072 0.000 1.377 128 W CB 0.740 30.131 29.460 -0.115 0.000 1.082 128 W HN 0.711 nan 8.180 nan 0.000 0.608 129 E N 0.463 120.621 120.200 -0.070 0.000 2.451 129 E HA 0.128 4.477 4.350 -0.002 0.000 0.295 129 E C -0.882 175.681 176.600 -0.063 0.000 0.966 129 E CA -0.487 55.887 56.400 -0.044 0.000 0.808 129 E CB 1.191 30.936 29.700 0.076 0.000 1.242 129 E HN -0.109 nan 8.360 nan 0.000 0.412 130 R N 4.105 124.678 120.500 0.123 0.000 3.311 130 R HA 0.228 4.566 4.340 -0.002 0.000 0.332 130 R C -0.655 175.822 176.300 0.296 0.000 1.317 130 R CA -0.238 55.997 56.100 0.225 0.000 1.192 130 R CB 0.176 30.681 30.300 0.341 0.000 1.454 130 R HN 0.269 nan 8.270 nan 0.000 0.605 131 K N 1.528 121.904 120.400 -0.039 0.000 2.284 131 K HA 0.005 4.323 4.320 -0.002 0.000 0.287 131 K C -0.916 175.794 176.600 0.183 0.000 1.081 131 K CA -0.315 55.836 56.287 -0.226 0.000 0.910 131 K CB 0.970 32.960 32.500 -0.850 0.000 1.088 131 K HN 0.190 nan 8.250 nan 0.000 0.478 132 Y N 3.141 123.600 120.300 0.266 0.000 2.480 132 Y HA 0.021 4.570 4.550 -0.002 0.000 0.341 132 Y C -0.567 175.374 175.900 0.069 0.000 1.031 132 Y CA 0.049 58.179 58.100 0.050 0.000 1.295 132 Y CB 0.587 38.834 38.460 -0.355 0.000 1.162 132 Y HN 0.530 nan 8.280 nan 0.000 0.523 133 E N 6.554 126.397 120.200 -0.595 0.000 2.216 133 E HA 0.125 4.474 4.350 -0.002 0.000 0.260 133 E C 0.612 176.814 176.600 -0.664 0.000 0.880 133 E CA -0.435 55.651 56.400 -0.523 0.000 0.765 133 E CB 1.387 31.032 29.700 -0.090 0.000 1.174 133 E HN 0.876 nan 8.360 nan 0.000 0.417 134 I N 1.185 121.295 120.570 -0.766 0.000 2.315 134 I HA -0.293 3.876 4.170 -0.002 0.000 0.251 134 I C 1.543 177.626 176.117 -0.057 0.000 1.125 134 I CA 2.052 63.156 61.300 -0.327 0.000 1.392 134 I CB -0.330 37.414 38.000 -0.425 0.000 1.065 134 I HN 0.521 nan 8.210 nan 0.000 0.424 135 D N 0.244 120.603 120.400 -0.067 0.000 2.264 135 D HA -0.160 4.479 4.640 -0.002 0.000 0.208 135 D C 1.887 178.301 176.300 0.190 0.000 0.966 135 D CA 1.279 55.315 54.000 0.060 0.000 0.864 135 D CB -0.459 40.487 40.800 0.242 0.000 0.933 135 D HN 0.407 nan 8.370 nan 0.000 0.499 136 S N -0.143 115.673 115.700 0.193 0.000 2.370 136 S HA -0.060 4.408 4.470 -0.002 0.000 0.226 136 S C 1.777 176.511 174.600 0.223 0.000 1.033 136 S CA 0.872 59.222 58.200 0.250 0.000 1.011 136 S CB -0.281 63.037 63.200 0.196 0.000 0.852 136 S HN 0.360 nan 8.310 nan 0.000 0.457 137 L N -0.049 121.302 121.223 0.214 0.000 2.509 137 L HA 0.067 4.406 4.340 -0.002 0.000 0.222 137 L C 2.008 178.934 176.870 0.092 0.000 1.123 137 L CA 0.080 55.008 54.840 0.147 0.000 0.856 137 L CB -0.405 41.709 42.059 0.091 0.000 0.985 137 L HN 0.412 nan 8.230 nan 0.000 0.456 138 C N -1.092 118.217 119.300 0.015 0.000 2.522 138 C HA -0.096 4.362 4.460 -0.002 0.000 0.280 138 C C 2.645 177.386 174.990 -0.415 0.000 1.303 138 C CA 0.083 58.850 59.018 -0.419 0.000 1.709 138 C CB -0.482 26.469 27.740 -1.315 0.000 2.071 138 C HN 0.431 nan 8.230 nan 0.000 0.492 139 Y N 1.574 121.818 120.300 -0.094 0.000 2.165 139 Y HA -0.116 4.433 4.550 -0.001 0.000 0.286 139 Y C -0.151 175.810 175.900 0.101 0.000 1.155 139 Y CA 1.974 60.138 58.100 0.107 0.000 1.164 139 Y CB -2.064 36.484 38.460 0.147 0.000 0.978 139 Y HN 0.343 nan 8.280 nan 0.000 0.513 140 P HA -0.133 nan 4.420 nan 0.000 0.220 140 P C 1.666 179.097 177.300 0.217 0.000 1.148 140 P CA 1.426 64.623 63.100 0.162 0.000 0.803 140 P CB 0.068 31.826 31.700 0.095 0.000 0.782 141 V N -0.316 119.722 119.914 0.208 0.000 2.488 141 V HA -0.117 4.002 4.120 -0.002 0.000 0.246 141 V C 2.604 178.892 176.094 0.323 0.000 1.046 141 V CA 1.439 63.906 62.300 0.277 0.000 1.053 141 V CB -0.909 30.989 31.823 0.125 0.000 0.679 141 V HN 0.052 nan 8.190 nan 0.000 0.458 142 R N -0.033 120.641 120.500 0.290 0.000 2.090 142 R HA -0.124 4.214 4.340 -0.002 0.000 0.228 142 R C 2.248 178.691 176.300 0.238 0.000 1.110 142 R CA 1.360 57.653 56.100 0.323 0.000 0.973 142 R CB -0.283 30.292 30.300 0.458 0.000 0.869 142 R HN 0.412 nan 8.270 nan 0.000 0.440 143 L N 1.136 122.511 121.223 0.254 0.000 2.046 143 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 143 L C 1.986 178.983 176.870 0.213 0.000 1.077 143 L CA 1.652 56.618 54.840 0.210 0.000 0.747 143 L CB -0.296 41.863 42.059 0.167 0.000 0.896 143 L HN 0.247 nan 8.230 nan 0.000 0.432 144 I N -1.343 119.389 120.570 0.270 0.000 2.179 144 I HA -0.320 3.848 4.170 -0.002 0.000 0.242 144 I C 2.590 179.005 176.117 0.497 0.000 1.088 144 I CA 1.537 63.060 61.300 0.372 0.000 1.357 144 I CB -0.614 37.708 38.000 0.536 0.000 1.051 144 I HN 0.440 nan 8.210 nan 0.000 0.409 145 H N 1.813 121.073 119.070 0.318 0.000 2.326 145 H HA -0.130 4.425 4.556 -0.002 0.000 0.301 145 H C 2.124 177.530 175.328 0.130 0.000 1.081 145 H CA 1.626 57.834 56.048 0.266 0.000 1.334 145 H CB 0.187 29.818 29.762 -0.219 0.000 1.385 145 H HN 0.217 nan 8.280 nan 0.000 0.504 146 K N -0.336 120.131 120.400 0.112 0.000 2.147 146 K HA -0.176 4.142 4.320 -0.002 0.000 0.205 146 K C 2.122 178.708 176.600 -0.023 0.000 1.049 146 K CA 1.255 57.549 56.287 0.011 0.000 0.936 146 K CB -0.184 32.331 32.500 0.027 0.000 0.722 146 K HN 0.271 nan 8.250 nan 0.000 0.446 147 Y N -0.149 120.105 120.300 -0.077 0.000 2.220 147 Y HA -0.235 4.314 4.550 -0.002 0.000 0.291 147 Y C 2.032 177.915 175.900 -0.028 0.000 1.129 147 Y CA 1.201 59.180 58.100 -0.202 0.000 1.161 147 Y CB -0.393 37.891 38.460 -0.293 0.000 0.997 147 Y HN 0.196 nan 8.280 nan 0.000 0.522 148 W N 2.190 123.395 121.300 -0.159 0.000 2.335 148 W HA -0.170 4.488 4.660 -0.003 0.000 0.311 148 W C 1.925 178.308 176.519 -0.226 0.000 1.213 148 W CA 2.192 59.486 57.345 -0.086 0.000 1.274 148 W CB -0.488 29.107 29.460 0.225 0.000 1.148 148 W HN -0.133 nan 8.180 nan 0.000 0.498 149 K N 0.485 120.618 120.400 -0.445 0.000 1.985 149 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 149 K C 1.904 178.258 176.600 -0.411 0.000 1.047 149 K CA 2.006 57.928 56.287 -0.608 0.000 0.932 149 K CB -1.075 31.136 32.500 -0.481 0.000 0.716 149 K HN 0.272 nan 8.250 nan 0.000 0.439 150 E N 0.900 120.906 120.200 -0.324 0.000 2.033 150 E HA -0.163 4.185 4.350 -0.002 0.000 0.199 150 E C 2.093 178.516 176.600 -0.295 0.000 1.011 150 E CA 1.920 58.155 56.400 -0.276 0.000 0.815 150 E CB -0.259 29.285 29.700 -0.261 0.000 0.755 150 E HN 0.390 nan 8.360 nan 0.000 0.451 151 S N -0.910 114.531 115.700 -0.432 0.000 2.395 151 S HA 0.044 4.512 4.470 -0.002 0.000 0.225 151 S C 1.853 176.301 174.600 -0.254 0.000 1.027 151 S CA 1.287 59.258 58.200 -0.380 0.000 0.965 151 S CB 0.118 62.901 63.200 -0.694 0.000 0.812 151 S HN 0.434 nan 8.310 nan 0.000 0.482 152 G N 1.292 109.930 108.800 -0.270 0.000 2.205 152 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.261 152 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.261 152 G C -0.142 174.792 174.900 0.056 0.000 0.980 152 G CA 0.327 45.337 45.100 -0.150 0.000 0.632 152 G HN 0.838 nan 8.290 nan 0.000 0.533 153 D N 0.687 121.105 120.400 0.031 0.000 2.424 153 D HA 0.432 5.071 4.640 -0.002 0.000 0.244 153 D C 0.966 177.493 176.300 0.378 0.000 1.134 153 D CA 0.436 54.542 54.000 0.176 0.000 0.881 153 D CB 0.277 41.176 40.800 0.166 0.000 1.191 153 D HN 0.438 nan 8.370 nan 0.000 0.445 154 E N 1.691 122.044 120.200 0.254 0.000 2.876 154 E HA 0.078 4.427 4.350 -0.002 0.000 0.208 154 E C 0.531 177.124 176.600 -0.012 0.000 0.981 154 E CA -0.055 56.438 56.400 0.155 0.000 1.174 154 E CB 0.708 30.512 29.700 0.173 0.000 1.047 154 E HN 0.452 nan 8.360 nan 0.000 0.477 155 T N 0.425 115.009 114.554 0.049 0.000 2.978 155 T HA -0.068 4.280 4.350 -0.002 0.000 0.262 155 T C 1.585 176.280 174.700 -0.008 0.000 1.063 155 T CA 0.614 62.738 62.100 0.039 0.000 1.140 155 T CB -0.196 68.740 68.868 0.113 0.000 0.886 155 T HN 0.362 nan 8.240 nan 0.000 0.470 156 F N 0.505 120.428 119.950 -0.044 0.000 2.365 156 F HA 0.297 4.823 4.527 -0.003 0.000 0.300 156 F C 0.373 176.096 175.800 -0.128 0.000 1.090 156 F CA -0.757 57.177 58.000 -0.109 0.000 1.408 156 F CB -1.307 37.600 39.000 -0.156 0.000 1.060 156 F HN -0.097 nan 8.300 nan 0.000 0.534 157 F N 3.642 123.111 119.950 -0.802 0.000 2.608 157 F HA 0.156 4.681 4.527 -0.002 0.000 0.380 157 F C 0.470 176.136 175.800 -0.223 0.000 1.083 157 F CA -0.282 57.376 58.000 -0.571 0.000 1.266 157 F CB -0.161 38.347 39.000 -0.820 0.000 1.076 157 F HN 0.275 nan 8.300 nan 0.000 0.574 158 N N -0.279 118.534 118.700 0.189 0.000 3.316 158 N HA 0.254 4.993 4.740 -0.002 0.000 0.300 158 N C -0.067 175.575 175.510 0.219 0.000 1.567 158 N CA -0.704 52.441 53.050 0.159 0.000 0.821 158 N CB 0.305 38.838 38.487 0.078 0.000 1.748 158 N HN 0.190 nan 8.380 nan 0.000 0.603 159 D N -0.842 119.630 120.400 0.119 0.000 2.144 159 D HA -0.049 4.589 4.640 -0.002 0.000 0.200 159 D C 0.540 176.849 176.300 0.016 0.000 0.978 159 D CA 1.058 55.087 54.000 0.049 0.000 0.833 159 D CB -0.167 40.654 40.800 0.035 0.000 0.961 159 D HN 0.472 nan 8.370 nan 0.000 0.470 160 D N -0.020 120.422 120.400 0.071 0.000 2.117 160 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 160 D C 2.263 178.591 176.300 0.046 0.000 0.987 160 D CA 0.486 54.589 54.000 0.173 0.000 0.829 160 D CB -0.193 40.670 40.800 0.104 0.000 0.961 160 D HN 0.304 nan 8.370 nan 0.000 0.460 161 I N 0.845 121.356 120.570 -0.098 0.000 2.226 161 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 161 I C 2.500 178.234 176.117 -0.638 0.000 1.100 161 I CA 0.981 62.089 61.300 -0.320 0.000 1.374 161 I CB -0.206 37.710 38.000 -0.140 0.000 1.057 161 I HN -0.011 nan 8.210 nan 0.000 0.413 162 K N 1.718 121.804 120.400 -0.523 0.000 2.026 162 K HA -0.267 4.052 4.320 -0.002 0.000 0.208 162 K C 2.219 178.625 176.600 -0.324 0.000 1.048 162 K CA 1.695 57.584 56.287 -0.663 0.000 0.929 162 K CB -0.123 31.867 32.500 -0.851 0.000 0.713 162 K HN 0.170 nan 8.250 nan 0.000 0.439 163 K N 0.299 120.588 120.400 -0.185 0.000 2.009 163 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 163 K C 2.046 178.634 176.600 -0.019 0.000 1.049 163 K CA 1.458 57.693 56.287 -0.087 0.000 0.929 163 K CB -0.287 32.180 32.500 -0.055 0.000 0.714 163 K HN 0.228 nan 8.250 nan 0.000 0.440 164 A N 0.890 123.750 122.820 0.067 0.000 1.917 164 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 164 A C 1.941 179.570 177.584 0.074 0.000 1.182 164 A CA 1.577 53.677 52.037 0.106 0.000 0.633 164 A CB -0.802 18.192 19.000 -0.010 0.000 0.819 164 A HN 0.376 nan 8.150 nan 0.000 0.448 165 F N 0.530 120.446 119.950 -0.057 0.000 2.134 165 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 165 F C 1.610 177.326 175.800 -0.140 0.000 1.097 165 F CA -0.066 57.869 58.000 -0.107 0.000 1.264 165 F CB -1.286 37.662 39.000 -0.087 0.000 1.001 165 F HN 0.164 nan 8.300 nan 0.000 0.479 169 I N 2.245 122.609 120.570 -0.343 0.000 2.163 169 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 169 I C 1.890 177.989 176.117 -0.030 0.000 1.085 169 I CA 1.880 63.101 61.300 -0.132 0.000 1.347 169 I CB -0.331 37.646 38.000 -0.039 0.000 1.044 169 I HN 0.315 nan 8.210 nan 0.000 0.408 170 D N 0.792 121.161 120.400 -0.051 0.000 2.123 170 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 170 D C 2.140 178.452 176.300 0.020 0.000 0.992 170 D CA 1.171 55.172 54.000 0.002 0.000 0.833 170 D CB -0.369 40.421 40.800 -0.018 0.000 0.954 170 D HN 0.311 nan 8.370 nan 0.000 0.455 171 L N -0.211 120.967 121.223 -0.074 0.000 2.017 171 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 171 L C 2.162 179.124 176.870 0.153 0.000 1.073 171 L CA 1.288 56.088 54.840 -0.066 0.000 0.745 171 L CB -0.192 41.688 42.059 -0.298 0.000 0.894 171 L HN 0.053 nan 8.230 nan 0.000 0.432 172 W N 0.211 121.530 121.300 0.033 0.000 2.425 172 W HA -0.103 4.557 4.660 -0.001 0.000 0.277 172 W C 2.784 179.363 176.519 0.100 0.000 1.231 172 W CA 1.012 58.405 57.345 0.080 0.000 1.248 172 W CB -0.744 28.750 29.460 0.057 0.000 1.117 172 W HN 0.262 nan 8.180 nan 0.000 0.568 173 R N 0.138 120.824 120.500 0.310 0.000 2.115 173 R HA -0.084 4.255 4.340 -0.002 0.000 0.226 173 R C 1.912 178.377 176.300 0.274 0.000 1.100 173 R CA 1.282 57.534 56.100 0.253 0.000 0.980 173 R CB -0.287 30.133 30.300 0.199 0.000 0.875 173 R HN -0.042 nan 8.270 nan 0.000 0.445 174 V N 0.625 120.692 119.914 0.256 0.000 2.453 174 V HA -0.124 3.995 4.120 -0.002 0.000 0.247 174 V C 1.705 177.980 176.094 0.301 0.000 1.048 174 V CA 1.559 64.022 62.300 0.271 0.000 1.049 174 V CB -0.295 31.657 31.823 0.214 0.000 0.672 174 V HN 0.249 nan 8.190 nan 0.000 0.457 175 E N 0.064 120.447 120.200 0.304 0.000 2.472 175 E HA -0.135 4.214 4.350 -0.002 0.000 0.200 175 E C 2.187 178.937 176.600 0.250 0.000 1.046 175 E CA 0.541 57.138 56.400 0.329 0.000 0.871 175 E CB -0.254 29.695 29.700 0.415 0.000 0.806 175 E HN 0.638 nan 8.360 nan 0.000 0.533 176 Q N -1.100 118.791 119.800 0.152 0.000 2.291 176 Q HA -0.107 4.231 4.340 -0.002 0.000 0.205 176 Q C -0.018 175.839 176.000 -0.238 0.000 0.970 176 Q CA 0.816 56.585 55.803 -0.058 0.000 0.876 176 Q CB 0.143 28.745 28.738 -0.227 0.000 0.935 176 Q HN 0.381 nan 8.270 nan 0.000 0.455 177 Y N -1.245 119.213 120.300 0.262 0.000 2.480 177 Y HA 0.148 4.697 4.550 -0.002 0.000 0.356 177 Y C 0.759 176.718 175.900 0.098 0.000 0.922 177 Y CA -0.695 57.517 58.100 0.188 0.000 1.146 177 Y CB -0.149 38.393 38.460 0.136 0.000 1.185 177 Y HN 0.090 nan 8.280 nan 0.000 0.624 178 H N 1.123 120.203 119.070 0.017 0.000 2.257 178 H HA -0.170 4.385 4.556 -0.002 0.000 0.292 178 H C 2.017 177.229 175.328 -0.194 0.000 1.075 178 H CA 2.470 58.386 56.048 -0.221 0.000 1.212 178 H CB 0.488 29.811 29.762 -0.731 0.000 1.354 178 H HN 0.174 nan 8.280 nan 0.000 0.497 179 R N 0.454 120.785 120.500 -0.282 0.000 2.117 179 R HA -0.119 4.220 4.340 -0.002 0.000 0.243 179 R C 2.131 178.341 176.300 -0.150 0.000 1.143 179 R CA 1.424 57.364 56.100 -0.266 0.000 0.968 179 R CB -0.356 29.904 30.300 -0.067 0.000 0.863 179 R HN 0.621 nan 8.270 nan 0.000 0.444 180 E N 1.126 121.312 120.200 -0.023 0.000 2.017 180 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 180 E C 1.048 177.633 176.600 -0.024 0.000 0.997 180 E CA 1.266 57.675 56.400 0.016 0.000 0.804 180 E CB -0.055 29.719 29.700 0.123 0.000 0.757 180 E HN 0.388 nan 8.360 nan 0.000 0.448 181 K N 0.338 120.740 120.400 0.003 0.000 3.320 181 K HA 0.316 4.635 4.320 -0.002 0.000 0.194 181 K C -0.402 176.196 176.600 -0.003 0.000 1.085 181 K CA -0.190 56.094 56.287 -0.005 0.000 0.901 181 K CB 0.655 33.171 32.500 0.027 0.000 0.765 181 K HN -0.111 nan 8.250 nan 0.000 0.480 182 S N 0.545 116.183 115.700 -0.104 0.000 2.472 182 S HA 0.342 4.811 4.470 -0.002 0.000 0.303 182 S C -0.215 174.306 174.600 -0.132 0.000 1.099 182 S CA -0.451 57.699 58.200 -0.084 0.000 1.077 182 S CB 1.335 64.445 63.200 -0.149 0.000 1.031 182 S HN 0.263 nan 8.310 nan 0.000 0.487 183 D N 1.925 122.292 120.400 -0.054 0.000 2.369 183 D HA 0.082 4.721 4.640 -0.002 0.000 0.211 183 D C -0.360 175.867 176.300 -0.121 0.000 1.077 183 D CA 0.244 54.197 54.000 -0.079 0.000 0.842 183 D CB 0.013 40.799 40.800 -0.022 0.000 0.947 183 D HN 0.639 nan 8.370 nan 0.000 0.509 184 Y N 1.691 121.811 120.300 -0.300 0.000 2.436 184 Y HA 0.237 4.786 4.550 -0.002 0.000 0.336 184 Y C -0.163 175.688 175.900 -0.081 0.000 1.049 184 Y CA 0.021 57.916 58.100 -0.341 0.000 1.294 184 Y CB 0.672 38.761 38.460 -0.619 0.000 1.179 184 Y HN -0.287 nan 8.280 nan 0.000 0.520 185 S N 7.769 123.077 115.700 -0.653 0.000 2.736 185 S HA 0.460 4.929 4.470 -0.002 0.000 0.285 185 S C -1.854 172.506 174.600 -0.401 0.000 1.163 185 S CA -0.572 57.385 58.200 -0.405 0.000 1.025 185 S CB 0.169 63.231 63.200 -0.230 0.000 1.030 185 S HN 0.588 nan 8.310 nan 0.000 0.486 186 F N 4.252 123.987 119.950 -0.359 0.000 2.493 186 F HA 0.618 5.144 4.527 -0.002 0.000 0.329 186 F C -0.582 175.238 175.800 0.033 0.000 1.126 186 F CA -0.243 57.685 58.000 -0.121 0.000 0.937 186 F CB 1.724 40.787 39.000 0.105 0.000 1.146 186 F HN 0.591 nan 8.300 nan 0.000 0.442 187 Q N 6.007 125.548 119.800 -0.432 0.000 2.285 187 Q HA 0.395 4.734 4.340 -0.002 0.000 0.269 187 Q C -1.190 174.584 176.000 -0.375 0.000 1.030 187 Q CA -0.941 54.741 55.803 -0.202 0.000 0.788 187 Q CB 3.046 31.702 28.738 -0.137 0.000 1.266 187 Q HN 0.663 nan 8.270 nan 0.000 0.438 188 R N 3.735 124.192 120.500 -0.072 0.000 2.409 188 R HA 0.455 4.794 4.340 -0.002 0.000 0.313 188 R C -1.084 175.216 176.300 -0.001 0.000 0.953 188 R CA -0.343 55.727 56.100 -0.050 0.000 0.849 188 R CB 0.760 31.158 30.300 0.163 0.000 1.171 188 R HN 0.589 nan 8.270 nan 0.000 0.458 189 L N 3.226 124.422 121.223 -0.045 0.000 2.468 189 L HA 0.266 4.605 4.340 -0.002 0.000 0.254 189 L C 0.367 177.225 176.870 -0.020 0.000 1.171 189 L CA -0.726 54.099 54.840 -0.026 0.000 0.809 189 L CB 0.452 42.486 42.059 -0.042 0.000 1.155 189 L HN 0.822 nan 8.230 nan 0.000 0.473 190 N N 0.291 118.983 118.700 -0.013 0.000 2.727 190 N HA -0.175 4.564 4.740 -0.002 0.000 0.251 190 N C -0.574 174.930 175.510 -0.011 0.000 1.040 190 N CA 0.979 54.021 53.050 -0.014 0.000 0.712 190 N CB -1.419 37.052 38.487 -0.026 0.000 0.912 190 N HN 0.919 nan 8.380 nan 0.000 0.545 191 C N -4.146 115.158 119.300 0.007 0.000 3.184 191 C HA 0.789 5.247 4.460 -0.002 0.000 0.319 191 C C -0.516 174.499 174.990 0.041 0.000 1.378 191 C CA -0.154 58.872 59.018 0.014 0.000 1.168 191 C CB 1.555 29.296 27.740 0.000 0.000 1.496 191 C HN 0.563 nan 8.230 nan 0.000 0.416 192 S N -1.760 113.972 115.700 0.054 0.000 2.611 192 S HA 0.706 5.174 4.470 -0.002 0.000 0.268 192 S C 0.126 174.786 174.600 0.099 0.000 1.156 192 S CA 0.696 58.943 58.200 0.079 0.000 0.817 192 S CB 1.291 64.529 63.200 0.063 0.000 1.122 192 S HN 2.552 nan 8.310 nan 0.000 0.466 193 V N 0.292 120.277 119.914 0.119 0.000 0.922 193 V HA -0.262 3.857 4.120 -0.002 0.000 0.044 193 V C 0.966 177.187 176.094 0.213 0.000 2.417 193 V CA 2.572 64.956 62.300 0.140 0.000 3.362 193 V CB -2.636 29.258 31.823 0.118 0.000 1.327 193 V HN 1.205 nan 8.190 nan 0.000 1.064 194 T N -1.492 113.185 114.554 0.204 0.000 3.256 194 T HA 0.563 4.911 4.350 -0.002 0.000 0.249 194 T C -0.378 174.570 174.700 0.413 0.000 0.975 194 T CA 0.375 62.611 62.100 0.227 0.000 1.011 194 T CB 0.157 69.043 68.868 0.029 0.000 1.127 194 T HN 0.948 nan 8.240 nan 0.000 0.543 195 D N -0.633 120.105 120.400 0.563 0.000 2.521 195 D HA 0.013 4.651 4.640 -0.002 0.000 0.195 195 D C 0.684 177.200 176.300 0.360 0.000 1.286 195 D CA -0.429 53.949 54.000 0.630 0.000 0.854 195 D CB 0.775 41.815 40.800 0.399 0.000 1.723 195 D HN 0.120 nan 8.370 nan 0.000 0.550 196 T N -0.192 114.532 114.554 0.284 0.000 2.946 196 T HA -0.164 4.184 4.350 -0.002 0.000 0.271 196 T C 1.537 176.331 174.700 0.156 0.000 1.104 196 T CA 0.168 62.308 62.100 0.065 0.000 1.114 196 T CB -0.334 68.598 68.868 0.108 0.000 0.867 196 T HN 0.396 nan 8.240 nan 0.000 0.513 197 L N 2.366 123.705 121.223 0.193 0.000 4.149 197 L HA -0.055 4.284 4.340 -0.002 0.000 0.325 197 L C 0.840 177.784 176.870 0.123 0.000 1.180 197 L CA 0.451 55.375 54.840 0.139 0.000 1.130 197 L CB -0.792 41.336 42.059 0.115 0.000 1.643 197 L HN 0.140 nan 8.230 nan 0.000 0.369 198 S N 1.532 117.318 115.700 0.143 0.000 2.632 198 S HA 0.181 4.650 4.470 -0.002 0.000 0.237 198 S C 0.512 175.226 174.600 0.189 0.000 1.037 198 S CA 0.068 58.348 58.200 0.133 0.000 1.009 198 S CB -0.001 63.273 63.200 0.123 0.000 0.974 198 S HN 0.872 nan 8.310 nan 0.000 0.544 199 H N 0.648 119.751 119.070 0.055 0.000 3.681 199 H HA 0.167 4.722 4.556 -0.002 0.000 0.204 199 H C -0.974 174.366 175.328 0.020 0.000 1.268 199 H CA 0.034 56.102 56.048 0.034 0.000 1.259 199 H CB -0.163 29.619 29.762 0.033 0.000 2.725 199 H HN 0.012 nan 8.280 nan 0.000 0.526 200 E N -0.104 120.135 120.200 0.065 0.000 3.057 200 E HA -0.145 4.204 4.350 -0.002 0.000 0.296 200 E C 1.015 177.609 176.600 -0.011 0.000 0.943 200 E CA 1.397 57.786 56.400 -0.018 0.000 0.965 200 E CB -1.662 27.970 29.700 -0.112 0.000 1.485 200 E HN 0.986 nan 8.360 nan 0.000 0.417 201 G N -1.026 107.813 108.800 0.065 0.000 2.159 201 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.227 201 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.227 201 G C 0.736 175.724 174.900 0.147 0.000 0.986 201 G CA 0.220 45.384 45.100 0.107 0.000 0.651 201 G HN 0.351 nan 8.290 nan 0.000 0.523 202 L N 0.618 121.920 121.223 0.132 0.000 2.509 202 L HA 0.431 4.769 4.340 -0.002 0.000 0.222 202 L C 1.703 178.769 176.870 0.327 0.000 1.123 202 L CA 0.595 55.535 54.840 0.167 0.000 0.856 202 L CB -0.642 41.442 42.059 0.041 0.000 0.985 202 L HN 1.148 nan 8.230 nan 0.000 0.456 203 G N 0.486 109.473 108.800 0.312 0.000 2.814 203 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.677 203 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.677 203 G C -0.092 174.971 174.900 0.272 0.000 1.429 203 G CA -0.554 44.743 45.100 0.328 0.000 0.868 203 G HN 0.045 nan 8.290 nan 0.000 0.553 204 T N 4.007 118.683 114.554 0.203 0.000 2.891 204 T HA 0.346 4.695 4.350 -0.002 0.000 0.296 204 T C -1.186 173.646 174.700 0.222 0.000 1.025 204 T CA 0.774 62.981 62.100 0.178 0.000 1.149 204 T CB 0.525 69.483 68.868 0.149 0.000 1.007 204 T HN 0.703 nan 8.240 nan 0.000 0.528 205 P HA 0.206 nan 4.420 nan 0.000 0.267 205 P C -0.529 176.872 177.300 0.169 0.000 1.200 205 P CA -0.222 62.967 63.100 0.147 0.000 0.772 205 P CB 0.491 32.242 31.700 0.086 0.000 0.855 206 V N -1.291 118.721 119.914 0.164 0.000 3.159 206 V HA 0.873 4.991 4.120 -0.002 0.000 0.308 206 V C -0.383 175.838 176.094 0.211 0.000 1.190 206 V CA -0.805 61.624 62.300 0.215 0.000 1.037 206 V CB 1.715 33.674 31.823 0.227 0.000 1.060 206 V HN 0.779 nan 8.190 nan 0.000 0.437 207 T N -0.778 113.915 114.554 0.231 0.000 2.907 207 T HA 0.633 4.982 4.350 -0.002 0.000 0.292 207 T C -0.550 174.243 174.700 0.156 0.000 1.043 207 T CA -0.525 61.680 62.100 0.175 0.000 1.003 207 T CB 1.548 70.469 68.868 0.088 0.000 1.084 207 T HN 1.232 nan 8.240 nan 0.000 0.483 208 Y N 0.944 121.278 120.300 0.057 0.000 2.861 208 Y HA 0.245 4.794 4.550 -0.002 0.000 0.344 208 Y C 1.524 177.302 175.900 -0.203 0.000 1.272 208 Y CA 1.841 59.913 58.100 -0.046 0.000 1.502 208 Y CB 0.638 39.114 38.460 0.026 0.000 1.333 208 Y HN 1.054 nan 8.280 nan 0.000 0.634 209 T N 1.369 115.163 114.554 -1.266 0.000 3.345 209 T HA 0.360 4.709 4.350 -0.002 0.000 0.273 209 T C -0.138 173.991 174.700 -0.953 0.000 0.853 209 T CA 0.731 62.245 62.100 -0.976 0.000 0.812 209 T CB -1.052 67.188 68.868 -1.047 0.000 1.246 209 T HN 1.699 nan 8.240 nan 0.000 0.737 213 W N 3.331 124.531 121.300 -0.165 0.000 2.079 213 W HA 0.596 5.255 4.660 -0.003 0.000 0.354 213 W C 0.125 176.552 176.519 -0.153 0.000 1.302 213 W CA 0.716 57.848 57.345 -0.356 0.000 1.281 213 W CB 0.644 29.898 29.460 -0.345 0.000 1.165 213 W HN 0.639 nan 8.180 nan 0.000 0.603 214 S N 1.904 116.894 115.700 -1.183 0.000 2.546 214 S HA 0.462 4.931 4.470 -0.002 0.000 0.272 214 S C 0.379 173.863 174.600 -1.860 0.000 1.140 214 S CA -0.186 57.371 58.200 -1.072 0.000 0.920 214 S CB 1.074 63.843 63.200 -0.718 0.000 1.083 214 S HN 0.809 nan 8.310 nan 0.000 0.476 215 G N 2.213 110.254 108.800 -1.265 0.000 2.459 215 G HA2 0.314 4.273 3.960 -0.002 0.000 0.213 215 G HA3 0.314 4.273 3.960 -0.002 0.000 0.213 215 G C -0.157 174.113 174.900 -1.050 0.000 1.155 215 G CA 0.484 44.943 45.100 -1.068 0.000 0.811 215 G HN 0.512 nan 8.290 nan 0.000 0.534 216 F N -1.486 118.236 119.950 -0.380 0.000 2.715 216 F HA 0.625 5.150 4.527 -0.002 0.000 0.318 216 F C 0.238 175.904 175.800 -0.223 0.000 1.141 216 F CA -1.183 56.676 58.000 -0.235 0.000 0.950 216 F CB 1.384 40.294 39.000 -0.150 0.000 1.374 216 F HN -0.237 nan 8.300 nan 0.000 0.477 217 R N 1.371 121.937 120.500 0.110 0.000 2.608 217 R HA 0.361 4.700 4.340 -0.002 0.000 0.255 217 R C -1.911 174.454 176.300 0.108 0.000 1.086 217 R CA -1.607 54.524 56.100 0.052 0.000 1.125 217 R CB 0.349 30.708 30.300 0.099 0.000 1.193 217 R HN 0.281 nan 8.270 nan 0.000 0.553 218 P HA -0.111 nan 4.420 nan 0.000 0.234 218 P C 0.478 177.879 177.300 0.169 0.000 1.167 218 P CA 1.093 64.298 63.100 0.175 0.000 0.763 218 P CB 0.223 32.044 31.700 0.201 0.000 0.835 219 S N -1.683 114.095 115.700 0.129 0.000 2.558 219 S HA 0.044 4.513 4.470 -0.002 0.000 0.217 219 S C 0.659 175.375 174.600 0.194 0.000 0.975 219 S CA 0.166 58.453 58.200 0.145 0.000 0.912 219 S CB -0.678 62.546 63.200 0.041 0.000 0.776 219 S HN -0.043 nan 8.310 nan 0.000 0.526 220 D N 0.645 121.146 120.400 0.169 0.000 2.981 220 D HA -0.095 4.543 4.640 -0.002 0.000 0.203 220 D C -1.203 175.144 176.300 0.078 0.000 1.049 220 D CA 1.172 55.235 54.000 0.105 0.000 1.003 220 D CB -1.611 39.269 40.800 0.134 0.000 1.085 220 D HN 0.493 nan 8.370 nan 0.000 0.432 221 D N 0.084 120.605 120.400 0.202 0.000 2.163 221 D HA 0.564 5.203 4.640 -0.002 0.000 0.248 221 D C 0.677 177.211 176.300 0.390 0.000 1.035 221 D CA -0.197 53.963 54.000 0.267 0.000 0.872 221 D CB 1.277 42.173 40.800 0.160 0.000 1.183 221 D HN 0.161 nan 8.370 nan 0.000 0.445 222 A N 1.266 124.336 122.820 0.417 0.000 2.555 222 A HA 0.115 4.433 4.320 -0.002 0.000 0.233 222 A C 0.306 177.839 177.584 -0.085 0.000 1.060 222 A CA -0.121 51.897 52.037 -0.033 0.000 0.759 222 A CB -0.033 18.907 19.000 -0.099 0.000 0.995 222 A HN 0.682 nan 8.150 nan 0.000 0.506 223 C N 2.033 121.192 119.300 -0.236 0.000 2.536 223 C HA 0.259 4.718 4.460 -0.002 0.000 0.396 223 C C 1.705 176.590 174.990 -0.174 0.000 1.279 223 C CA -0.208 58.700 59.018 -0.183 0.000 2.148 223 C CB -0.010 27.547 27.740 -0.305 0.000 2.584 223 C HN 1.073 nan 8.230 nan 0.000 0.579 224 E N 0.027 120.123 120.200 -0.174 0.000 2.152 224 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 224 E C -0.656 175.625 176.600 -0.532 0.000 0.983 224 E CA 1.268 57.449 56.400 -0.366 0.000 0.818 224 E CB 0.150 29.579 29.700 -0.451 0.000 0.758 224 E HN 0.717 nan 8.360 nan 0.000 0.467 225 Y N -0.970 119.305 120.300 -0.042 0.000 2.329 225 Y HA 0.338 4.887 4.550 -0.002 0.000 0.328 225 Y C 1.103 176.909 175.900 -0.158 0.000 0.992 225 Y CA -0.866 57.200 58.100 -0.057 0.000 1.151 225 Y CB 1.467 39.898 38.460 -0.048 0.000 1.150 225 Y HN -0.073 nan 8.280 nan 0.000 0.450 226 G N 2.137 110.924 108.800 -0.021 0.000 2.661 226 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.224 226 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.224 226 G C 0.227 174.793 174.900 -0.556 0.000 1.114 226 G CA 0.977 45.853 45.100 -0.373 0.000 0.751 226 G HN 0.617 nan 8.290 nan 0.000 0.609 227 Y N -0.155 120.063 120.300 -0.136 0.000 2.627 227 Y HA 0.398 4.947 4.550 -0.000 0.000 0.347 227 Y C 0.313 176.046 175.900 -0.278 0.000 1.099 227 Y CA -1.160 56.815 58.100 -0.208 0.000 1.408 227 Y CB 0.653 39.001 38.460 -0.186 0.000 1.247 227 Y HN 0.014 nan 8.280 nan 0.000 0.506 228 L N 4.861 125.919 121.223 -0.275 0.000 2.454 228 L HA 0.155 4.493 4.340 -0.002 0.000 0.284 228 L C 0.812 177.449 176.870 -0.388 0.000 1.139 228 L CA 0.463 55.060 54.840 -0.404 0.000 0.911 228 L CB -0.572 41.215 42.059 -0.453 0.000 1.262 228 L HN 0.667 nan 8.230 nan 0.000 0.453 229 I N 6.121 126.466 120.570 -0.375 0.000 2.113 229 I HA -0.230 3.939 4.170 -0.002 0.000 0.242 229 I C -0.396 175.466 176.117 -0.425 0.000 1.064 229 I CA 1.473 62.567 61.300 -0.344 0.000 1.320 229 I CB -1.342 36.497 38.000 -0.268 0.000 1.028 229 I HN 0.589 nan 8.210 nan 0.000 0.406 230 P HA -0.170 nan 4.420 nan 0.000 0.217 230 P C 1.375 178.487 177.300 -0.313 0.000 1.150 230 P CA 2.074 64.958 63.100 -0.360 0.000 0.832 230 P CB 0.022 31.576 31.700 -0.244 0.000 0.787 231 A N -0.207 122.424 122.820 -0.316 0.000 1.872 231 A HA -0.090 4.228 4.320 -0.002 0.000 0.214 231 A C 1.674 179.064 177.584 -0.324 0.000 1.187 231 A CA 0.734 52.618 52.037 -0.254 0.000 0.614 231 A CB -1.154 17.668 19.000 -0.297 0.000 0.826 231 A HN 0.189 nan 8.150 nan 0.000 0.442 235 A N 0.871 123.507 122.820 -0.307 0.000 1.940 235 A HA -0.041 4.277 4.320 -0.002 0.000 0.219 235 A C 2.013 179.480 177.584 -0.194 0.000 1.176 235 A CA 2.542 54.245 52.037 -0.557 0.000 0.631 235 A CB -1.073 17.227 19.000 -1.166 0.000 0.814 235 A HN 0.219 nan 8.150 nan 0.000 0.446 236 V N -0.343 119.497 119.914 -0.123 0.000 2.261 236 V HA -0.240 3.878 4.120 -0.002 0.000 0.246 236 V C 2.540 178.592 176.094 -0.070 0.000 1.047 236 V CA 2.064 64.355 62.300 -0.015 0.000 1.015 236 V CB -0.936 30.980 31.823 0.155 0.000 0.642 236 V HN 0.375 nan 8.190 nan 0.000 0.446 237 V N 0.433 120.305 119.914 -0.069 0.000 2.594 237 V HA -0.236 3.882 4.120 -0.002 0.000 0.253 237 V C 2.634 178.319 176.094 -0.681 0.000 1.069 237 V CA 1.836 63.957 62.300 -0.299 0.000 1.082 237 V CB -1.223 30.522 31.823 -0.130 0.000 0.680 237 V HN 0.554 nan 8.190 nan 0.000 0.469 238 A N -0.284 122.306 122.820 -0.383 0.000 1.929 238 A HA -0.069 4.249 4.320 -0.002 0.000 0.216 238 A C 2.106 179.560 177.584 -0.216 0.000 1.176 238 A CA 1.194 53.043 52.037 -0.313 0.000 0.628 238 A CB -0.406 18.556 19.000 -0.063 0.000 0.816 238 A HN 0.379 nan 8.150 nan 0.000 0.444 239 L N -0.180 120.987 121.223 -0.095 0.000 2.201 239 L HA -0.085 4.253 4.340 -0.002 0.000 0.212 239 L C 2.462 179.265 176.870 -0.112 0.000 1.105 239 L CA 1.804 56.613 54.840 -0.051 0.000 0.775 239 L CB -1.180 40.898 42.059 0.033 0.000 0.913 239 L HN 0.557 nan 8.230 nan 0.000 0.440 240 R N -1.138 119.243 120.500 -0.199 0.000 2.066 240 R HA -0.202 4.137 4.340 -0.002 0.000 0.232 240 R C 2.403 178.662 176.300 -0.069 0.000 1.131 240 R CA 1.431 57.436 56.100 -0.158 0.000 0.955 240 R CB -0.207 29.949 30.300 -0.240 0.000 0.851 240 R HN 0.153 nan 8.270 nan 0.000 0.432 241 Y N 1.002 121.196 120.300 -0.177 0.000 2.145 241 Y HA -0.166 4.383 4.550 -0.002 0.000 0.286 241 Y C 2.245 178.096 175.900 -0.082 0.000 1.145 241 Y CA 0.780 58.750 58.100 -0.217 0.000 1.148 241 Y CB -0.732 37.520 38.460 -0.348 0.000 0.981 241 Y HN 0.058 nan 8.280 nan 0.000 0.507 242 I N -0.848 119.648 120.570 -0.124 0.000 2.264 242 I HA -0.341 3.828 4.170 -0.002 0.000 0.248 242 I C 2.653 178.704 176.117 -0.110 0.000 1.111 242 I CA 1.821 62.896 61.300 -0.376 0.000 1.382 242 I CB -0.514 37.170 38.000 -0.526 0.000 1.060 242 I HN 0.197 nan 8.210 nan 0.000 0.418 243 S N 0.242 115.924 115.700 -0.030 0.000 2.368 243 S HA -0.232 4.237 4.470 -0.002 0.000 0.224 243 S C 2.023 176.670 174.600 0.078 0.000 1.029 243 S CA 1.536 59.749 58.200 0.022 0.000 0.988 243 S CB -0.184 63.029 63.200 0.022 0.000 0.838 243 S HN 0.440 nan 8.310 nan 0.000 0.462 244 E N 0.163 120.456 120.200 0.154 0.000 2.047 244 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 244 E C 2.036 178.738 176.600 0.170 0.000 0.987 244 E CA 1.348 57.894 56.400 0.243 0.000 0.799 244 E CB -0.204 29.768 29.700 0.454 0.000 0.752 244 E HN 0.622 nan 8.360 nan 0.000 0.449 245 I N 0.891 121.514 120.570 0.088 0.000 2.286 245 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 245 I C 2.550 178.606 176.117 -0.101 0.000 1.115 245 I CA 0.932 62.083 61.300 -0.247 0.000 1.392 245 I CB -0.291 37.620 38.000 -0.148 0.000 1.065 245 I HN 0.136 nan 8.210 nan 0.000 0.418 246 A N 0.373 123.228 122.820 0.058 0.000 1.877 246 A HA -0.279 4.039 4.320 -0.002 0.000 0.216 246 A C 2.357 179.974 177.584 0.056 0.000 1.186 246 A CA 2.106 54.206 52.037 0.105 0.000 0.620 246 A CB -0.634 18.404 19.000 0.063 0.000 0.822 246 A HN 0.524 nan 8.150 nan 0.000 0.443 247 E N -0.196 120.028 120.200 0.039 0.000 2.046 247 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 247 E C 1.793 178.402 176.600 0.015 0.000 0.982 247 E CA 1.233 57.654 56.400 0.035 0.000 0.800 247 E CB -0.086 29.646 29.700 0.054 0.000 0.756 247 E HN 0.615 nan 8.360 nan 0.000 0.449 248 K N -0.193 120.215 120.400 0.012 0.000 2.314 248 K HA 0.046 4.364 4.320 -0.002 0.000 0.198 248 K C 1.863 178.388 176.600 -0.125 0.000 1.045 248 K CA 0.448 56.745 56.287 0.017 0.000 0.988 248 K CB 0.822 33.439 32.500 0.196 0.000 0.783 248 K HN 0.037 nan 8.250 nan 0.000 0.484 249 V N -0.404 119.311 119.914 -0.333 0.000 2.635 249 V HA -0.076 4.043 4.120 -0.002 0.000 0.233 249 V C 1.419 177.203 176.094 -0.517 0.000 1.097 249 V CA 0.811 62.741 62.300 -0.617 0.000 1.134 249 V CB -0.390 30.642 31.823 -1.318 0.000 0.841 249 V HN 0.081 nan 8.190 nan 0.000 0.496 250 Y N 0.938 121.053 120.300 -0.309 0.000 2.583 250 Y HA 0.102 4.650 4.550 -0.003 0.000 0.293 250 Y C 1.179 177.010 175.900 -0.115 0.000 1.157 250 Y CA -0.065 57.920 58.100 -0.192 0.000 1.315 250 Y CB -0.089 38.274 38.460 -0.161 0.000 1.021 250 Y HN 0.178 nan 8.280 nan 0.000 0.536 251 K N 0.491 120.898 120.400 0.011 0.000 3.016 251 K HA -0.257 4.062 4.320 -0.002 0.000 0.262 251 K C -0.750 175.872 176.600 0.036 0.000 1.043 251 K CA 1.007 57.301 56.287 0.011 0.000 0.761 251 K CB -1.689 30.808 32.500 -0.005 0.000 1.230 251 K HN 0.402 nan 8.250 nan 0.000 0.485 252 D N 1.517 121.953 120.400 0.059 0.000 2.500 252 D HA 0.090 4.728 4.640 -0.002 0.000 0.219 252 D C 0.999 177.314 176.300 0.026 0.000 1.137 252 D CA -0.197 53.825 54.000 0.038 0.000 0.946 252 D CB 0.577 41.394 40.800 0.029 0.000 1.022 252 D HN 0.013 nan 8.370 nan 0.000 0.518 253 E N 1.799 122.011 120.200 0.020 0.000 2.209 253 E HA -0.216 4.132 4.350 -0.002 0.000 0.196 253 E C 1.352 177.961 176.600 0.015 0.000 0.993 253 E CA 0.695 57.106 56.400 0.019 0.000 0.819 253 E CB 0.300 30.010 29.700 0.016 0.000 0.745 253 E HN 0.697 nan 8.360 nan 0.000 0.477 254 E N 0.399 120.604 120.200 0.010 0.000 2.051 254 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 254 E C 2.168 178.771 176.600 0.005 0.000 0.991 254 E CA 0.732 57.136 56.400 0.006 0.000 0.799 254 E CB -0.039 29.661 29.700 -0.001 0.000 0.748 254 E HN 0.089 nan 8.360 nan 0.000 0.449 255 L N 1.631 122.854 121.223 0.001 0.000 2.093 255 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 255 L C 2.321 179.197 176.870 0.010 0.000 1.085 255 L CA 2.004 56.845 54.840 0.001 0.000 0.755 255 L CB -0.538 41.515 42.059 -0.010 0.000 0.904 255 L HN 0.050 nan 8.230 nan 0.000 0.435 256 K N -0.232 120.177 120.400 0.016 0.000 2.009 256 K HA -0.235 4.083 4.320 -0.002 0.000 0.210 256 K C 1.828 178.440 176.600 0.019 0.000 1.049 256 K CA 2.166 58.465 56.287 0.020 0.000 0.929 256 K CB -0.298 32.219 32.500 0.028 0.000 0.714 256 K HN 0.527 nan 8.250 nan 0.000 0.440 257 E N 0.440 120.652 120.200 0.019 0.000 2.150 257 E HA -0.177 4.171 4.350 -0.002 0.000 0.193 257 E C 2.009 178.623 176.600 0.024 0.000 0.985 257 E CA 0.874 57.286 56.400 0.022 0.000 0.814 257 E CB 0.002 29.714 29.700 0.020 0.000 0.752 257 E HN 0.347 nan 8.360 nan 0.000 0.466 258 K N 0.928 121.341 120.400 0.021 0.000 2.211 258 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 258 K C 1.988 178.606 176.600 0.031 0.000 1.050 258 K CA 0.990 57.292 56.287 0.027 0.000 0.945 258 K CB 0.027 32.538 32.500 0.019 0.000 0.732 258 K HN 0.072 nan 8.250 nan 0.000 0.451 259 A N 1.199 124.031 122.820 0.020 0.000 1.878 259 A HA -0.100 4.218 4.320 -0.002 0.000 0.213 259 A C 1.659 179.259 177.584 0.026 0.000 1.192 259 A CA 1.392 53.439 52.037 0.016 0.000 0.619 259 A CB -0.325 18.667 19.000 -0.014 0.000 0.837 259 A HN 0.313 nan 8.150 nan 0.000 0.446 260 D N -0.271 120.143 120.400 0.023 0.000 2.144 260 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 260 D C 2.197 178.518 176.300 0.035 0.000 0.984 260 D CA 1.511 55.526 54.000 0.024 0.000 0.834 260 D CB -0.181 40.632 40.800 0.022 0.000 0.955 260 D HN 0.395 nan 8.370 nan 0.000 0.465 261 S N 0.479 116.205 115.700 0.042 0.000 2.351 261 S HA -0.168 4.301 4.470 -0.002 0.000 0.220 261 S C 1.966 176.607 174.600 0.068 0.000 1.035 261 S CA 0.775 59.007 58.200 0.053 0.000 1.031 261 S CB -0.384 62.849 63.200 0.056 0.000 0.928 261 S HN 0.128 nan 8.310 nan 0.000 0.433 262 L N 2.218 123.489 121.223 0.080 0.000 2.079 262 L HA -0.015 4.324 4.340 -0.002 0.000 0.210 262 L C 2.504 179.423 176.870 0.082 0.000 1.081 262 L CA 1.984 56.885 54.840 0.103 0.000 0.752 262 L CB -0.769 41.373 42.059 0.137 0.000 0.896 262 L HN 0.309 nan 8.230 nan 0.000 0.433 263 R N -0.738 119.801 120.500 0.064 0.000 2.083 263 R HA -0.177 4.162 4.340 -0.002 0.000 0.237 263 R C 2.163 178.485 176.300 0.036 0.000 1.137 263 R CA 1.634 57.759 56.100 0.041 0.000 0.951 263 R CB -0.183 30.129 30.300 0.020 0.000 0.851 263 R HN 0.426 nan 8.270 nan 0.000 0.434 264 E N 0.632 120.855 120.200 0.038 0.000 2.077 264 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 264 E C 1.891 178.518 176.600 0.044 0.000 0.989 264 E CA 1.495 57.917 56.400 0.036 0.000 0.800 264 E CB -0.075 29.648 29.700 0.038 0.000 0.746 264 E HN 0.537 nan 8.360 nan 0.000 0.452 265 E N 0.446 120.681 120.200 0.059 0.000 2.051 265 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 265 E C 2.365 178.978 176.600 0.021 0.000 0.991 265 E CA 0.939 57.379 56.400 0.066 0.000 0.799 265 E CB -0.203 29.561 29.700 0.108 0.000 0.748 265 E HN 0.273 nan 8.360 nan 0.000 0.449 266 I N 1.461 122.037 120.570 0.010 0.000 2.163 266 I HA -0.232 3.937 4.170 -0.002 0.000 0.240 266 I C 2.529 178.644 176.117 -0.003 0.000 1.081 266 I CA 1.057 62.338 61.300 -0.031 0.000 1.353 266 I CB -0.369 37.600 38.000 -0.052 0.000 1.054 266 I HN 0.072 nan 8.210 nan 0.000 0.407 267 D N 1.575 122.000 120.400 0.043 0.000 2.103 267 D HA -0.235 4.404 4.640 -0.002 0.000 0.190 267 D C 1.785 178.134 176.300 0.081 0.000 0.997 267 D CA 1.902 55.964 54.000 0.103 0.000 0.833 267 D CB -0.403 40.443 40.800 0.076 0.000 0.961 267 D HN 0.366 nan 8.370 nan 0.000 0.447 268 N N -0.325 118.400 118.700 0.042 0.000 2.289 268 N HA -0.111 4.628 4.740 -0.002 0.000 0.184 268 N C 1.729 177.240 175.510 0.001 0.000 1.016 268 N CA 0.765 53.828 53.050 0.023 0.000 0.872 268 N CB -0.033 38.465 38.487 0.019 0.000 0.973 268 N HN 0.186 nan 8.380 nan 0.000 0.433 269 A N 1.019 123.838 122.820 -0.002 0.000 1.968 269 A HA -0.023 4.295 4.320 -0.002 0.000 0.217 269 A C 2.019 179.608 177.584 0.008 0.000 1.169 269 A CA 0.795 52.825 52.037 -0.012 0.000 0.638 269 A CB -0.331 18.610 19.000 -0.099 0.000 0.812 269 A HN 0.186 nan 8.150 nan 0.000 0.446 270 I N -0.569 120.016 120.570 0.025 0.000 2.617 270 I HA -0.103 4.066 4.170 -0.002 0.000 0.256 270 I C 1.971 178.184 176.117 0.159 0.000 1.167 270 I CA 0.672 62.016 61.300 0.074 0.000 1.469 270 I CB -0.216 37.815 38.000 0.050 0.000 1.098 270 I HN 0.205 nan 8.210 nan 0.000 0.436 271 E N 1.674 121.943 120.200 0.115 0.000 2.274 271 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 271 E C 1.655 178.241 176.600 -0.023 0.000 0.996 271 E CA 0.935 57.386 56.400 0.085 0.000 0.840 271 E CB -0.016 29.720 29.700 0.059 0.000 0.772 271 E HN 0.617 nan 8.360 nan 0.000 0.491 272 K N -1.099 119.224 120.400 -0.128 0.000 2.413 272 K HA 0.142 4.461 4.320 -0.002 0.000 0.204 272 K C 0.736 177.040 176.600 -0.494 0.000 1.041 272 K CA 0.107 56.210 56.287 -0.306 0.000 1.082 272 K CB 0.485 32.736 32.500 -0.416 0.000 0.871 272 K HN -0.079 nan 8.250 nan 0.000 0.535 273 H N -0.928 118.162 119.070 0.034 0.000 3.726 273 H HA 0.234 4.791 4.556 0.002 0.000 0.262 273 H C 0.720 176.118 175.328 0.116 0.000 1.181 273 H CA 0.360 56.436 56.048 0.046 0.000 1.143 273 H CB 1.644 31.341 29.762 -0.108 0.000 1.627 273 H HN 0.362 nan 8.280 nan 0.000 0.750 274 G N 0.962 109.892 108.800 0.217 0.000 3.228 274 G HA2 0.107 4.066 3.960 -0.002 0.000 0.245 274 G HA3 0.107 4.066 3.960 -0.002 0.000 0.245 274 G C 0.266 175.316 174.900 0.249 0.000 1.051 274 G CA -0.326 44.920 45.100 0.244 0.000 0.809 274 G HN 0.168 nan 8.290 nan 0.000 0.531 275 K N -0.148 120.310 120.400 0.096 0.000 2.378 275 K HA 0.773 5.091 4.320 -0.002 0.000 0.252 275 K C -1.581 174.988 176.600 -0.050 0.000 0.931 275 K CA -0.749 55.494 56.287 -0.073 0.000 0.794 275 K CB 3.156 35.505 32.500 -0.253 0.000 1.181 275 K HN -0.135 nan 8.250 nan 0.000 0.425 276 V N 2.337 122.234 119.914 -0.028 0.000 2.925 276 V HA 0.266 4.385 4.120 -0.002 0.000 0.311 276 V C -1.233 174.829 176.094 -0.054 0.000 1.104 276 V CA -1.113 61.157 62.300 -0.050 0.000 0.954 276 V CB 1.705 33.484 31.823 -0.073 0.000 1.022 276 V HN 0.796 nan 8.190 nan 0.000 0.427 277 Y N 3.910 124.126 120.300 -0.139 0.000 2.359 277 Y HA 0.518 5.065 4.550 -0.006 0.000 0.330 277 Y C -0.066 175.745 175.900 -0.149 0.000 1.143 277 Y CA 0.115 58.144 58.100 -0.120 0.000 1.318 277 Y CB 0.632 39.041 38.460 -0.085 0.000 1.234 277 Y HN 0.466 nan 8.280 nan 0.000 0.522 278 K N 5.862 125.699 120.400 -0.939 0.000 2.541 278 K HA 0.171 4.490 4.320 -0.002 0.000 0.250 278 K C -1.012 175.108 176.600 -0.800 0.000 0.950 278 K CA -0.706 55.181 56.287 -0.668 0.000 0.805 278 K CB 1.825 34.141 32.500 -0.306 0.000 1.166 278 K HN 0.820 nan 8.250 nan 0.000 0.430 279 E N 0.250 120.082 120.200 -0.612 0.000 2.465 279 E HA 0.081 4.429 4.350 -0.002 0.000 0.260 279 E C 0.820 177.204 176.600 -0.359 0.000 0.980 279 E CA 1.196 57.377 56.400 -0.366 0.000 0.927 279 E CB 0.285 29.917 29.700 -0.113 0.000 0.934 279 E HN 0.871 nan 8.360 nan 0.000 0.459 280 G N 2.593 111.155 108.800 -0.398 0.000 2.176 280 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.232 280 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.232 280 G C 0.301 174.615 174.900 -0.977 0.000 0.986 280 G CA 0.212 44.906 45.100 -0.678 0.000 0.643 280 G HN 0.532 nan 8.290 nan 0.000 0.522 281 F N -0.971 118.889 119.950 -0.151 0.000 2.157 281 F HA 0.497 5.020 4.527 -0.007 0.000 0.277 281 F C 1.832 177.548 175.800 -0.140 0.000 0.904 281 F CA 1.278 59.204 58.000 -0.124 0.000 1.121 281 F CB -0.156 38.779 39.000 -0.108 0.000 1.195 281 F HN 1.192 nan 8.300 nan 0.000 0.726 282 G N 0.576 109.329 108.800 -0.079 0.000 2.594 282 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 282 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 282 G C -0.676 174.191 174.900 -0.056 0.000 1.163 282 G CA -0.664 44.419 45.100 -0.028 0.000 1.074 282 G HN 0.144 nan 8.290 nan 0.000 0.589 283 E N 0.177 120.390 120.200 0.022 0.000 2.351 283 E HA 0.419 4.768 4.350 -0.002 0.000 0.266 283 E C -0.441 176.067 176.600 -0.154 0.000 1.031 283 E CA 0.083 56.445 56.400 -0.063 0.000 0.911 283 E CB 1.135 30.788 29.700 -0.079 0.000 0.986 283 E HN 0.454 nan 8.360 nan 0.000 0.446 284 V N 5.170 124.968 119.914 -0.193 0.000 2.483 284 V HA 0.113 4.232 4.120 -0.002 0.000 0.297 284 V C -0.827 175.228 176.094 -0.066 0.000 1.027 284 V CA -0.913 61.256 62.300 -0.219 0.000 0.855 284 V CB 0.832 32.351 31.823 -0.507 0.000 0.995 284 V HN 0.581 nan 8.190 nan 0.000 0.424 285 Y N 3.192 123.483 120.300 -0.015 0.000 2.721 285 Y HA 0.349 4.901 4.550 0.004 0.000 0.329 285 Y C 0.954 176.799 175.900 -0.092 0.000 1.211 285 Y CA 0.803 58.893 58.100 -0.017 0.000 1.512 285 Y CB 0.464 38.937 38.460 0.022 0.000 1.249 285 Y HN 0.791 nan 8.280 nan 0.000 0.549 286 A N 3.396 126.146 122.820 -0.116 0.000 2.249 286 A HA 0.245 4.563 4.320 -0.002 0.000 0.281 286 A C 0.337 177.832 177.584 -0.149 0.000 1.127 286 A CA -0.326 51.312 52.037 -0.665 0.000 0.833 286 A CB 0.179 18.590 19.000 -0.981 0.000 1.140 286 A HN 0.835 nan 8.150 nan 0.000 0.502 287 Y N -0.733 119.427 120.300 -0.233 0.000 2.353 287 Y HA 0.250 4.798 4.550 -0.003 0.000 0.294 287 Y C 0.394 176.249 175.900 -0.074 0.000 1.135 287 Y CA 1.313 59.359 58.100 -0.089 0.000 1.176 287 Y CB 0.356 38.809 38.460 -0.013 0.000 1.124 287 Y HN 0.695 nan 8.280 nan 0.000 0.537 288 E N -0.880 119.332 120.200 0.020 0.000 2.390 288 E HA 0.413 4.762 4.350 -0.002 0.000 0.277 288 E C -1.391 175.229 176.600 0.034 0.000 0.939 288 E CA -0.787 55.623 56.400 0.016 0.000 0.769 288 E CB 2.401 32.176 29.700 0.124 0.000 1.251 288 E HN -0.111 nan 8.360 nan 0.000 0.450 289 T N 0.789 115.280 114.554 -0.105 0.000 3.578 289 T HA 0.087 4.436 4.350 -0.002 0.000 0.343 289 T C -0.796 173.740 174.700 -0.273 0.000 1.126 289 T CA -0.677 61.100 62.100 -0.539 0.000 1.092 289 T CB 0.690 68.987 68.868 -0.952 0.000 1.160 289 T HN 0.581 nan 8.240 nan 0.000 0.469 290 D N 2.909 123.082 120.400 -0.378 0.000 2.378 290 D HA 0.336 4.975 4.640 -0.002 0.000 0.227 290 D C 1.228 177.514 176.300 -0.023 0.000 1.012 290 D CA 0.919 54.929 54.000 0.016 0.000 0.905 290 D CB -0.506 40.323 40.800 0.048 0.000 0.895 290 D HN 1.209 nan 8.370 nan 0.000 0.532 294 N N 0.576 119.121 118.700 -0.259 0.000 2.443 294 N HA 0.663 5.402 4.740 -0.002 0.000 0.295 294 N C -1.472 173.622 175.510 -0.693 0.000 1.076 294 N CA 0.048 52.902 53.050 -0.326 0.000 0.919 294 N CB 1.665 39.864 38.487 -0.480 0.000 1.176 294 N HN 0.130 nan 8.380 nan 0.000 0.487 295 Y N -0.128 120.076 120.300 -0.159 0.000 2.576 295 Y HA 0.290 4.840 4.550 -0.001 0.000 0.346 295 Y C 1.331 177.463 175.900 0.387 0.000 1.018 295 Y CA -0.871 57.221 58.100 -0.014 0.000 1.050 295 Y CB 1.635 40.137 38.460 0.070 0.000 1.280 295 Y HN 0.508 nan 8.280 nan 0.000 0.474 296 N N 0.270 119.258 118.700 0.480 0.000 2.413 296 N HA 0.099 4.838 4.740 -0.002 0.000 0.193 296 N C -0.803 174.987 175.510 0.467 0.000 1.043 296 N CA 0.273 53.606 53.050 0.471 0.000 0.910 296 N CB 0.215 38.937 38.487 0.392 0.000 1.111 296 N HN 0.454 nan 8.380 nan 0.000 0.452 300 D N 0.077 120.208 120.400 -0.448 0.000 2.342 300 D HA 0.710 5.348 4.640 -0.002 0.000 0.243 300 D C 0.579 176.681 176.300 -0.329 0.000 1.019 300 D CA -0.277 53.456 54.000 -0.446 0.000 0.864 300 D CB 1.941 42.512 40.800 -0.383 0.000 1.315 300 D HN 0.324 nan 8.370 nan 0.000 0.468 301 A N 2.987 125.506 122.820 -0.502 0.000 1.969 301 A HA -0.089 4.229 4.320 -0.002 0.000 0.218 301 A C 0.969 178.366 177.584 -0.311 0.000 1.169 301 A CA 0.719 52.490 52.037 -0.444 0.000 0.635 301 A CB -0.478 18.073 19.000 -0.749 0.000 0.810 301 A HN 0.643 nan 8.150 nan 0.000 0.445 302 N N 0.308 118.788 118.700 -0.367 0.000 2.492 302 N HA 0.263 5.002 4.740 -0.002 0.000 0.260 302 N C -0.660 174.886 175.510 0.060 0.000 1.215 302 N CA 0.189 53.186 53.050 -0.088 0.000 0.923 302 N CB 1.195 39.635 38.487 -0.078 0.000 1.092 302 N HN 0.061 nan 8.380 nan 0.000 0.448 303 V N 3.808 123.843 119.914 0.203 0.000 2.481 303 V HA 0.282 4.400 4.120 -0.002 0.000 0.286 303 V C -1.826 174.455 176.094 0.312 0.000 1.042 303 V CA -1.632 60.809 62.300 0.235 0.000 0.928 303 V CB 1.432 33.457 31.823 0.336 0.000 0.986 303 V HN 0.595 nan 8.190 nan 0.000 0.462 304 P HA 0.183 nan 4.420 nan 0.000 0.271 304 P C -0.567 176.759 177.300 0.043 0.000 1.216 304 P CA 0.138 63.254 63.100 0.027 0.000 0.771 304 P CB 1.087 32.739 31.700 -0.079 0.000 0.864 305 S N 2.191 117.914 115.700 0.037 0.000 2.599 305 S HA 0.324 4.793 4.470 -0.002 0.000 0.287 305 S C 0.947 175.593 174.600 0.076 0.000 1.105 305 S CA -0.796 57.456 58.200 0.087 0.000 0.899 305 S CB 0.996 64.229 63.200 0.055 0.000 1.100 305 S HN 0.096 nan 8.310 nan 0.000 0.482 306 L N 0.787 122.094 121.223 0.139 0.000 2.187 306 L HA 0.015 4.354 4.340 -0.002 0.000 0.213 306 L C 2.197 179.200 176.870 0.222 0.000 1.100 306 L CA 1.252 56.178 54.840 0.144 0.000 0.765 306 L CB -1.071 41.105 42.059 0.194 0.000 0.904 306 L HN 0.840 nan 8.230 nan 0.000 0.437 307 L N -0.875 120.450 121.223 0.170 0.000 2.141 307 L HA -0.115 4.223 4.340 -0.002 0.000 0.209 307 L C 2.392 179.380 176.870 0.197 0.000 1.094 307 L CA 1.733 56.696 54.840 0.204 0.000 0.763 307 L CB -0.517 41.595 42.059 0.089 0.000 0.908 307 L HN 0.414 nan 8.230 nan 0.000 0.437 308 S N -1.772 113.988 115.700 0.100 0.000 2.631 308 S HA 0.062 4.531 4.470 -0.002 0.000 0.217 308 S C 1.864 176.479 174.600 0.025 0.000 0.958 308 S CA -0.015 58.231 58.200 0.077 0.000 0.920 308 S CB -0.830 62.417 63.200 0.078 0.000 0.776 308 S HN 0.440 nan 8.310 nan 0.000 0.517 309 I N 2.276 122.817 120.570 -0.049 0.000 2.091 309 I HA -0.174 3.995 4.170 -0.002 0.000 0.240 309 I C -0.753 175.259 176.117 -0.174 0.000 1.046 309 I CA 1.630 62.843 61.300 -0.145 0.000 1.306 309 I CB -1.408 36.493 38.000 -0.165 0.000 1.018 309 I HN 0.295 nan 8.210 nan 0.000 0.404 310 P HA -0.201 nan 4.420 nan 0.000 0.218 310 P C 1.451 178.749 177.300 -0.003 0.000 1.149 310 P CA 1.367 64.355 63.100 -0.187 0.000 0.817 310 P CB -0.110 31.445 31.700 -0.241 0.000 0.785 311 Y N 0.427 120.679 120.300 -0.079 0.000 2.220 311 Y HA -0.085 4.464 4.550 -0.003 0.000 0.291 311 Y C 1.856 177.724 175.900 -0.054 0.000 1.129 311 Y CA 1.338 59.433 58.100 -0.009 0.000 1.161 311 Y CB -0.925 37.551 38.460 0.026 0.000 0.997 311 Y HN -0.216 nan 8.280 nan 0.000 0.522 312 L N -0.033 121.131 121.223 -0.099 0.000 2.376 312 L HA -0.109 4.229 4.340 -0.002 0.000 0.219 312 L C 0.728 177.524 176.870 -0.123 0.000 1.133 312 L CA 1.479 56.133 54.840 -0.310 0.000 0.816 312 L CB -0.440 41.400 42.059 -0.366 0.000 0.933 312 L HN 0.239 nan 8.230 nan 0.000 0.449 313 E N -2.920 117.245 120.200 -0.058 0.000 3.303 313 E HA -0.313 4.036 4.350 -0.002 0.000 0.302 313 E C 0.659 177.262 176.600 0.006 0.000 0.902 313 E CA 0.467 56.860 56.400 -0.012 0.000 1.042 313 E CB -1.542 28.179 29.700 0.035 0.000 1.528 313 E HN 0.528 nan 8.360 nan 0.000 0.424 314 Y N 0.873 121.102 120.300 -0.119 0.000 2.243 314 Y HA 0.051 4.600 4.550 -0.002 0.000 0.293 314 Y C 0.692 176.542 175.900 -0.084 0.000 1.124 314 Y CA 1.215 59.247 58.100 -0.113 0.000 1.159 314 Y CB 0.529 38.898 38.460 -0.152 0.000 1.008 314 Y HN -0.190 nan 8.280 nan 0.000 0.527 315 K N -0.673 119.707 120.400 -0.034 0.000 2.512 315 K HA 0.412 4.730 4.320 -0.002 0.000 0.263 315 K C -0.422 176.128 176.600 -0.084 0.000 0.966 315 K CA -0.302 55.945 56.287 -0.067 0.000 0.851 315 K CB 1.417 33.956 32.500 0.065 0.000 1.395 315 K HN 0.168 nan 8.250 nan 0.000 0.440 316 G N 0.490 109.266 108.800 -0.040 0.000 2.599 316 G HA2 0.308 4.267 3.960 -0.002 0.000 0.264 316 G HA3 0.308 4.267 3.960 -0.002 0.000 0.264 316 G C 1.145 176.036 174.900 -0.015 0.000 1.200 316 G CA -0.499 44.585 45.100 -0.026 0.000 0.896 316 G HN 0.521 nan 8.290 nan 0.000 0.536 317 I N 0.232 120.816 120.570 0.024 0.000 2.252 317 I HA -0.116 4.053 4.170 -0.002 0.000 0.245 317 I C 2.710 178.960 176.117 0.221 0.000 1.102 317 I CA 1.301 62.681 61.300 0.133 0.000 1.385 317 I CB -0.060 38.019 38.000 0.130 0.000 1.064 317 I HN 0.647 nan 8.210 nan 0.000 0.414 318 E N 1.146 121.428 120.200 0.136 0.000 2.478 318 E HA -0.168 4.181 4.350 -0.002 0.000 0.198 318 E C 0.345 177.024 176.600 0.131 0.000 1.046 318 E CA 0.289 56.762 56.400 0.121 0.000 0.870 318 E CB -0.868 28.878 29.700 0.078 0.000 0.818 318 E HN 0.436 nan 8.360 nan 0.000 0.527 319 D N 1.881 122.375 120.400 0.157 0.000 2.531 319 D HA -0.111 4.527 4.640 -0.002 0.000 0.239 319 D C 1.025 177.428 176.300 0.171 0.000 1.144 319 D CA 0.340 54.434 54.000 0.157 0.000 0.869 319 D CB 0.766 41.678 40.800 0.186 0.000 1.160 319 D HN 0.154 nan 8.370 nan 0.000 0.484 320 E N 2.304 122.570 120.200 0.110 0.000 2.038 320 E HA -0.204 4.144 4.350 -0.002 0.000 0.195 320 E C 1.786 178.432 176.600 0.077 0.000 1.000 320 E CA 1.231 57.679 56.400 0.080 0.000 0.803 320 E CB 0.154 29.884 29.700 0.050 0.000 0.750 320 E HN 0.494 nan 8.360 nan 0.000 0.448 321 V N 0.726 120.687 119.914 0.078 0.000 2.287 321 V HA -0.280 3.838 4.120 -0.002 0.000 0.248 321 V C 2.238 178.396 176.094 0.108 0.000 1.053 321 V CA 2.176 64.490 62.300 0.025 0.000 1.027 321 V CB -0.934 30.851 31.823 -0.063 0.000 0.646 321 V HN 0.420 nan 8.190 nan 0.000 0.447 322 Y N 1.330 121.723 120.300 0.156 0.000 2.097 322 Y HA -0.324 4.223 4.550 -0.006 0.000 0.282 322 Y C 2.691 178.661 175.900 0.117 0.000 1.152 322 Y CA 2.306 60.525 58.100 0.198 0.000 1.136 322 Y CB -0.649 37.921 38.460 0.183 0.000 0.975 322 Y HN 0.227 nan 8.280 nan 0.000 0.498 323 Q N 0.782 120.517 119.800 -0.109 0.000 2.197 323 Q HA -0.206 4.133 4.340 -0.002 0.000 0.207 323 Q C 1.766 177.674 176.000 -0.154 0.000 0.984 323 Q CA 2.163 57.858 55.803 -0.179 0.000 0.869 323 Q CB -0.408 28.336 28.738 0.011 0.000 0.906 323 Q HN 0.569 nan 8.270 nan 0.000 0.426 324 N N -1.573 117.080 118.700 -0.078 0.000 2.250 324 N HA -0.056 4.683 4.740 -0.002 0.000 0.181 324 N C 1.419 176.846 175.510 -0.138 0.000 1.017 324 N CA 1.568 54.600 53.050 -0.031 0.000 0.866 324 N CB -0.173 38.321 38.487 0.010 0.000 0.985 324 N HN 0.246 nan 8.380 nan 0.000 0.429 325 T N 0.984 115.449 114.554 -0.148 0.000 2.904 325 T HA -0.031 4.318 4.350 -0.002 0.000 0.267 325 T C 1.957 176.565 174.700 -0.155 0.000 1.059 325 T CA 0.577 62.614 62.100 -0.106 0.000 1.137 325 T CB 0.251 69.163 68.868 0.072 0.000 0.879 325 T HN 0.235 nan 8.240 nan 0.000 0.467 326 R N 1.367 121.658 120.500 -0.348 0.000 2.070 326 R HA -0.058 4.281 4.340 -0.002 0.000 0.233 326 R C 2.272 178.428 176.300 -0.240 0.000 1.137 326 R CA 1.409 57.297 56.100 -0.354 0.000 0.945 326 R CB -0.041 29.935 30.300 -0.540 0.000 0.845 326 R HN 0.305 nan 8.270 nan 0.000 0.430 327 K N -0.519 119.756 120.400 -0.208 0.000 2.103 327 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 327 K C 1.935 178.323 176.600 -0.355 0.000 1.048 327 K CA 1.515 57.702 56.287 -0.166 0.000 0.930 327 K CB -0.302 32.231 32.500 0.054 0.000 0.716 327 K HN 0.152 nan 8.250 nan 0.000 0.444 328 F N 2.477 122.001 119.950 -0.709 0.000 2.075 328 F HA -0.144 4.383 4.527 0.000 0.000 0.297 328 F C 2.004 177.517 175.800 -0.478 0.000 1.113 328 F CA 1.375 58.857 58.000 -0.863 0.000 1.218 328 F CB -0.147 38.382 39.000 -0.784 0.000 0.984 328 F HN -0.080 nan 8.300 nan 0.000 0.472 329 I N -1.230 119.227 120.570 -0.187 0.000 2.676 329 I HA -0.122 4.047 4.170 -0.002 0.000 0.259 329 I C 1.086 176.968 176.117 -0.391 0.000 1.194 329 I CA 1.169 62.349 61.300 -0.200 0.000 1.473 329 I CB -0.673 37.306 38.000 -0.034 0.000 1.096 329 I HN 0.085 nan 8.210 nan 0.000 0.443 330 L N 2.523 123.442 121.223 -0.507 0.000 2.928 330 L HA 0.304 4.643 4.340 -0.002 0.000 0.236 330 L C 0.232 176.284 176.870 -1.364 0.000 1.290 330 L CA -0.323 54.019 54.840 -0.830 0.000 1.099 330 L CB -0.422 41.394 42.059 -0.405 0.000 1.437 330 L HN 0.465 nan 8.230 nan 0.000 0.493 331 S N -3.020 111.906 115.700 -1.290 0.000 2.671 331 S HA 0.397 4.866 4.470 -0.002 0.000 0.277 331 S C 0.527 174.839 174.600 -0.481 0.000 1.165 331 S CA -0.932 56.751 58.200 -0.861 0.000 0.822 331 S CB 1.674 64.617 63.200 -0.429 0.000 1.150 331 S HN -0.141 nan 8.310 nan 0.000 0.479 332 K N 1.072 121.406 120.400 -0.110 0.000 2.442 332 K HA 0.059 4.378 4.320 -0.002 0.000 0.198 332 K C 1.238 177.730 176.600 -0.180 0.000 1.044 332 K CA 0.525 56.811 56.287 -0.001 0.000 0.948 332 K CB -0.891 31.625 32.500 0.027 0.000 0.762 332 K HN 0.513 nan 8.250 nan 0.000 0.472 333 N N 1.395 119.861 118.700 -0.389 0.000 2.205 333 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 333 N C 0.511 175.692 175.510 -0.548 0.000 1.015 333 N CA 0.569 53.250 53.050 -0.616 0.000 0.862 333 N CB -0.179 37.507 38.487 -1.336 0.000 0.986 333 N HN 0.176 nan 8.380 nan 0.000 0.429 334 N N 1.998 120.424 118.700 -0.456 0.000 2.415 334 N HA -0.011 4.728 4.740 -0.002 0.000 0.246 334 N C 1.133 176.544 175.510 -0.165 0.000 1.078 334 N CA -0.258 52.653 53.050 -0.231 0.000 0.942 334 N CB 0.539 38.915 38.487 -0.186 0.000 1.140 334 N HN 0.081 nan 8.380 nan 0.000 0.501 335 R N 3.502 123.907 120.500 -0.159 0.000 2.293 335 R HA -0.095 4.243 4.340 -0.002 0.000 0.219 335 R C -0.148 175.823 176.300 -0.549 0.000 1.091 335 R CA 1.167 57.097 56.100 -0.283 0.000 1.004 335 R CB -0.794 29.339 30.300 -0.277 0.000 0.865 335 R HN 0.516 nan 8.270 nan 0.000 0.469 336 F N 0.319 120.072 119.950 -0.329 0.000 2.772 336 F HA 0.299 4.824 4.527 -0.003 0.000 0.302 336 F C -0.227 175.045 175.800 -0.880 0.000 1.136 336 F CA -0.909 56.734 58.000 -0.596 0.000 1.322 336 F CB 0.343 39.138 39.000 -0.341 0.000 0.967 336 F HN -0.127 nan 8.300 nan 0.000 0.513 337 F N 1.447 120.927 119.950 -0.783 0.000 2.411 337 F HA 0.604 5.131 4.527 0.001 0.000 0.352 337 F C -1.244 174.154 175.800 -0.669 0.000 1.123 337 F CA -1.448 56.189 58.000 -0.605 0.000 1.044 337 F CB 0.369 39.169 39.000 -0.334 0.000 1.135 337 F HN -0.227 nan 8.300 nan 0.000 0.461 338 F N 3.499 122.963 119.950 -0.810 0.000 2.538 338 F HA 0.541 5.068 4.527 -0.001 0.000 0.325 338 F C -0.328 174.957 175.800 -0.858 0.000 1.066 338 F CA -1.138 56.462 58.000 -0.668 0.000 0.946 338 F CB 1.785 40.558 39.000 -0.379 0.000 1.199 338 F HN 0.445 nan 8.300 nan 0.000 0.473 339 E N 0.504 120.523 120.200 -0.302 0.000 2.260 339 E HA 0.623 4.972 4.350 -0.002 0.000 0.266 339 E C -0.691 175.873 176.600 -0.060 0.000 0.887 339 E CA -0.365 55.909 56.400 -0.210 0.000 0.777 339 E CB 1.630 31.253 29.700 -0.129 0.000 1.205 339 E HN 0.863 nan 8.360 nan 0.000 0.414 340 G N 2.567 111.353 108.800 -0.023 0.000 3.243 340 G HA2 0.200 4.159 3.960 -0.002 0.000 0.248 340 G HA3 0.200 4.159 3.960 -0.002 0.000 0.248 340 G C 0.062 174.990 174.900 0.047 0.000 1.267 340 G CA -0.415 44.702 45.100 0.027 0.000 0.906 340 G HN 0.435 nan 8.290 nan 0.000 0.592 341 K N -0.580 119.856 120.400 0.061 0.000 2.186 341 K HA 0.150 4.469 4.320 -0.002 0.000 0.202 341 K C 2.505 179.145 176.600 0.066 0.000 1.052 341 K CA 1.022 57.342 56.287 0.055 0.000 0.965 341 K CB 0.095 32.621 32.500 0.043 0.000 0.746 341 K HN 0.322 nan 8.250 nan 0.000 0.457 342 A N 1.173 124.049 122.820 0.094 0.000 1.930 342 A HA 0.302 4.621 4.320 -0.002 0.000 0.215 342 A C 0.920 178.588 177.584 0.139 0.000 1.176 342 A CA 1.257 53.362 52.037 0.115 0.000 0.632 342 A CB 0.065 19.162 19.000 0.163 0.000 0.819 342 A HN 0.301 nan 8.150 nan 0.000 0.445 343 A N -1.474 121.433 122.820 0.144 0.000 2.375 343 A HA 0.575 4.894 4.320 -0.002 0.000 0.299 343 A C -1.381 176.235 177.584 0.052 0.000 1.044 343 A CA -0.169 51.947 52.037 0.132 0.000 0.585 343 A CB 0.271 19.409 19.000 0.231 0.000 1.438 343 A HN 0.701 nan 8.150 nan 0.000 0.574 344 K N -0.920 119.500 120.400 0.034 0.000 2.532 344 K HA 0.820 5.139 4.320 -0.002 0.000 0.265 344 K C -0.133 176.452 176.600 -0.025 0.000 0.948 344 K CA -0.273 55.961 56.287 -0.089 0.000 0.842 344 K CB 1.984 34.438 32.500 -0.076 0.000 1.392 344 K HN 2.363 nan 8.250 nan 0.000 0.436 345 G N 1.176 109.887 108.800 -0.149 0.000 2.335 345 G HA2 0.326 4.284 3.960 -0.002 0.000 0.291 345 G HA3 0.326 4.284 3.960 -0.002 0.000 0.291 345 G C -1.651 173.256 174.900 0.012 0.000 1.261 345 G CA -1.092 44.040 45.100 0.053 0.000 0.871 345 G HN 0.509 nan 8.290 nan 0.000 0.491 346 I N 0.992 121.593 120.570 0.052 0.000 2.437 346 I HA 0.629 4.798 4.170 -0.002 0.000 0.298 346 I C 1.080 177.171 176.117 -0.043 0.000 0.984 346 I CA -0.287 61.000 61.300 -0.022 0.000 1.214 346 I CB 1.806 39.788 38.000 -0.030 0.000 1.365 346 I HN 0.762 nan 8.210 nan 0.000 0.469 347 G N 2.671 111.436 108.800 -0.058 0.000 3.175 347 G HA2 0.651 4.610 3.960 -0.002 0.000 0.153 347 G HA3 0.651 4.610 3.960 -0.002 0.000 0.153 347 G C -1.054 173.619 174.900 -0.379 0.000 1.216 347 G CA -0.310 44.827 45.100 0.062 0.000 0.943 347 G HN 0.528 nan 8.290 nan 0.000 0.611 348 S N -1.612 113.935 115.700 -0.256 0.000 2.565 348 S HA 0.542 5.010 4.470 -0.002 0.000 0.269 348 S C -2.324 171.931 174.600 -0.575 0.000 1.153 348 S CA -0.693 57.075 58.200 -0.720 0.000 0.835 348 S CB 1.751 64.458 63.200 -0.823 0.000 1.122 348 S HN 0.089 nan 8.310 nan 0.000 0.462 349 P HA -0.057 nan 4.420 nan 0.000 0.218 349 P C 0.622 177.963 177.300 0.068 0.000 1.149 349 P CA 1.294 64.277 63.100 -0.194 0.000 0.817 349 P CB -0.182 31.412 31.700 -0.176 0.000 0.785 350 H N -2.127 116.980 119.070 0.061 0.000 2.533 350 H HA 0.186 4.741 4.556 -0.002 0.000 0.271 350 H C -0.134 175.264 175.328 0.117 0.000 1.000 350 H CA -0.008 56.099 56.048 0.098 0.000 1.149 350 H CB -1.263 28.558 29.762 0.099 0.000 1.375 350 H HN -0.028 nan 8.280 nan 0.000 0.582 351 T N -2.372 112.173 114.554 -0.015 0.000 2.912 351 T HA 0.473 4.822 4.350 -0.002 0.000 0.288 351 T C -2.728 171.911 174.700 -0.102 0.000 1.030 351 T CA -2.403 59.683 62.100 -0.024 0.000 1.020 351 T CB 1.935 70.853 68.868 0.084 0.000 1.056 351 T HN -0.074 nan 8.240 nan 0.000 0.480 352 P HA 0.133 nan 4.420 nan 0.000 0.267 352 P C -0.283 176.817 177.300 -0.333 0.000 1.201 352 P CA -0.052 62.753 63.100 -0.492 0.000 0.775 352 P CB 0.231 31.324 31.700 -1.012 0.000 0.854 353 D N 1.425 121.676 120.400 -0.249 0.000 2.423 353 D HA -0.024 4.615 4.640 -0.002 0.000 0.238 353 D C 0.364 176.270 176.300 -0.657 0.000 1.142 353 D CA 0.701 54.466 54.000 -0.391 0.000 0.884 353 D CB 0.230 40.877 40.800 -0.254 0.000 1.199 353 D HN 0.245 nan 8.370 nan 0.000 0.438 354 Q N 0.136 118.975 119.800 -1.603 0.000 2.424 354 Q HA -0.244 4.095 4.340 -0.002 0.000 0.234 354 Q C -1.114 174.337 176.000 -0.915 0.000 0.748 354 Q CA 0.875 55.788 55.803 -1.483 0.000 1.286 354 Q CB -2.238 25.892 28.738 -1.013 0.000 1.494 354 Q HN 0.555 nan 8.270 nan 0.000 0.683 355 Y N 0.577 120.407 120.300 -0.783 0.000 2.320 355 Y HA 0.589 5.137 4.550 -0.003 0.000 0.334 355 Y C 1.194 177.108 175.900 0.024 0.000 1.055 355 Y CA -1.048 56.865 58.100 -0.312 0.000 1.143 355 Y CB 0.933 39.303 38.460 -0.150 0.000 1.193 355 Y HN 0.145 nan 8.280 nan 0.000 0.477 356 I N -1.075 119.393 120.570 -0.171 0.000 2.797 356 I HA 0.606 4.775 4.170 -0.002 0.000 0.307 356 I C -1.513 174.566 176.117 -0.063 0.000 1.033 356 I CA -1.144 60.127 61.300 -0.049 0.000 1.071 356 I CB 2.090 39.934 38.000 -0.259 0.000 1.255 356 I HN 0.343 nan 8.210 nan 0.000 0.445 357 W N 2.629 123.825 121.300 -0.174 0.000 2.469 357 W HA 0.468 5.128 4.660 -0.001 0.000 0.320 357 W C 1.319 177.821 176.519 -0.028 0.000 1.086 357 W CA -0.317 56.985 57.345 -0.072 0.000 1.211 357 W CB 0.309 29.771 29.460 0.005 0.000 1.298 357 W HN 0.499 nan 8.180 nan 0.000 0.525 358 H N 1.760 120.978 119.070 0.245 0.000 2.422 358 H HA -0.120 4.434 4.556 -0.002 0.000 0.298 358 H C 1.964 177.294 175.328 0.003 0.000 1.098 358 H CA 1.812 57.931 56.048 0.119 0.000 1.315 358 H CB -0.036 29.725 29.762 -0.003 0.000 1.382 358 H HN 0.454 nan 8.280 nan 0.000 0.523 359 I N 0.255 120.897 120.570 0.120 0.000 2.179 359 I HA -0.244 3.925 4.170 -0.002 0.000 0.242 359 I C 2.719 178.805 176.117 -0.051 0.000 1.088 359 I CA 0.985 62.230 61.300 -0.092 0.000 1.357 359 I CB -0.256 37.673 38.000 -0.118 0.000 1.051 359 I HN 0.159 nan 8.210 nan 0.000 0.409 360 A N 0.823 123.676 122.820 0.054 0.000 1.933 360 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 360 A C 2.268 179.841 177.584 -0.019 0.000 1.175 360 A CA 1.437 53.474 52.037 -0.000 0.000 0.628 360 A CB -0.800 18.210 19.000 0.016 0.000 0.814 360 A HN 0.388 nan 8.150 nan 0.000 0.444 361 L N -0.432 120.802 121.223 0.017 0.000 2.027 361 L HA -0.074 4.264 4.340 -0.002 0.000 0.206 361 L C 1.717 178.464 176.870 -0.205 0.000 1.074 361 L CA 0.461 55.288 54.840 -0.021 0.000 0.745 361 L CB -0.656 41.460 42.059 0.094 0.000 0.898 361 L HN 0.213 nan 8.230 nan 0.000 0.433 365 G N 1.178 109.820 108.800 -0.264 0.000 2.534 365 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.217 365 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.217 365 G C 1.048 176.058 174.900 0.183 0.000 1.128 365 G CA 0.528 45.511 45.100 -0.194 0.000 0.784 365 G HN 0.250 nan 8.290 nan 0.000 0.542 366 L N -0.201 121.076 121.223 0.090 0.000 2.567 366 L HA 0.207 4.545 4.340 -0.002 0.000 0.225 366 L C 2.068 179.039 176.870 0.169 0.000 1.119 366 L CA 0.589 55.555 54.840 0.210 0.000 0.871 366 L CB 0.625 42.804 42.059 0.199 0.000 1.036 366 L HN 0.155 nan 8.230 nan 0.000 0.459 367 T N -1.348 113.287 114.554 0.136 0.000 3.266 367 T HA 0.153 4.501 4.350 -0.002 0.000 0.278 367 T C 0.036 174.849 174.700 0.188 0.000 1.010 367 T CA -0.018 62.178 62.100 0.159 0.000 0.909 367 T CB -0.088 68.890 68.868 0.183 0.000 1.122 367 T HN 0.088 nan 8.240 nan 0.000 0.536 368 T N -0.031 114.617 114.554 0.157 0.000 2.923 368 T HA 0.449 4.798 4.350 -0.002 0.000 0.311 368 T C -0.176 174.597 174.700 0.121 0.000 1.183 368 T CA -0.609 61.577 62.100 0.142 0.000 1.020 368 T CB 1.449 70.390 68.868 0.122 0.000 1.165 368 T HN 0.137 nan 8.240 nan 0.000 0.482 369 N N 1.952 120.713 118.700 0.102 0.000 2.205 369 N HA 0.196 4.934 4.740 -0.002 0.000 0.201 369 N C -0.028 175.522 175.510 0.067 0.000 1.128 369 N CA -0.274 52.823 53.050 0.079 0.000 0.867 369 N CB 0.379 38.908 38.487 0.069 0.000 0.996 369 N HN 0.382 nan 8.380 nan 0.000 0.503 370 N N 1.676 120.420 118.700 0.073 0.000 2.402 370 N HA -0.028 4.711 4.740 -0.002 0.000 0.252 370 N C 0.843 176.391 175.510 0.064 0.000 1.118 370 N CA 0.161 53.248 53.050 0.062 0.000 0.945 370 N CB 1.084 39.608 38.487 0.061 0.000 1.147 370 N HN 0.090 nan 8.380 nan 0.000 0.495 371 Q N 2.970 122.800 119.800 0.049 0.000 2.135 371 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 371 Q C 1.498 177.528 176.000 0.051 0.000 0.981 371 Q CA 1.776 57.605 55.803 0.044 0.000 0.856 371 Q CB -0.060 28.692 28.738 0.025 0.000 0.902 371 Q HN 0.783 nan 8.270 nan 0.000 0.425 372 E N -0.419 119.810 120.200 0.048 0.000 2.150 372 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 372 E C 1.735 178.375 176.600 0.066 0.000 0.985 372 E CA 1.090 57.519 56.400 0.050 0.000 0.814 372 E CB -0.082 29.643 29.700 0.042 0.000 0.752 372 E HN 0.567 nan 8.360 nan 0.000 0.466 373 E N 0.221 120.465 120.200 0.074 0.000 2.107 373 E HA -0.139 4.209 4.350 -0.002 0.000 0.191 373 E C 2.115 178.787 176.600 0.121 0.000 0.982 373 E CA 0.766 57.219 56.400 0.088 0.000 0.809 373 E CB 0.020 29.769 29.700 0.082 0.000 0.756 373 E HN 0.346 nan 8.360 nan 0.000 0.459 374 I N 1.640 122.293 120.570 0.139 0.000 2.142 374 I HA -0.288 3.881 4.170 -0.002 0.000 0.240 374 I C 1.942 178.181 176.117 0.203 0.000 1.078 374 I CA 1.248 62.677 61.300 0.215 0.000 1.343 374 I CB -0.297 37.800 38.000 0.161 0.000 1.046 374 I HN 0.098 nan 8.210 nan 0.000 0.405 375 D N 0.556 121.027 120.400 0.118 0.000 2.149 375 D HA -0.219 4.420 4.640 -0.002 0.000 0.198 375 D C 2.216 178.582 176.300 0.111 0.000 0.990 375 D CA 1.336 55.392 54.000 0.094 0.000 0.839 375 D CB -0.317 40.517 40.800 0.056 0.000 0.948 375 D HN 0.512 nan 8.370 nan 0.000 0.460 376 Q N 0.019 119.884 119.800 0.108 0.000 2.119 376 Q HA -0.032 4.307 4.340 -0.002 0.000 0.201 376 Q C 2.551 178.626 176.000 0.126 0.000 0.972 376 Q CA 0.609 56.473 55.803 0.102 0.000 0.847 376 Q CB -0.016 28.776 28.738 0.089 0.000 0.903 376 Q HN 0.306 nan 8.270 nan 0.000 0.433 377 L N 0.222 121.539 121.223 0.156 0.000 2.093 377 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 377 L C 2.252 179.269 176.870 0.244 0.000 1.085 377 L CA 0.831 55.766 54.840 0.159 0.000 0.755 377 L CB -0.273 41.845 42.059 0.098 0.000 0.904 377 L HN 0.250 nan 8.230 nan 0.000 0.435 378 I N -0.129 120.639 120.570 0.331 0.000 2.286 378 I HA -0.317 3.852 4.170 -0.002 0.000 0.248 378 I C 2.666 178.908 176.117 0.209 0.000 1.115 378 I CA 1.315 62.824 61.300 0.348 0.000 1.392 378 I CB -0.304 37.823 38.000 0.213 0.000 1.065 378 I HN 0.254 nan 8.210 nan 0.000 0.418 379 K N 1.431 121.917 120.400 0.143 0.000 2.026 379 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 379 K C 2.195 178.840 176.600 0.074 0.000 1.048 379 K CA 1.313 57.654 56.287 0.090 0.000 0.929 379 K CB -0.025 32.519 32.500 0.073 0.000 0.713 379 K HN 0.241 nan 8.250 nan 0.000 0.439 380 L N 0.864 122.145 121.223 0.097 0.000 1.994 380 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 380 L C 2.482 179.383 176.870 0.051 0.000 1.071 380 L CA 1.098 55.991 54.840 0.088 0.000 0.745 380 L CB -0.466 41.677 42.059 0.139 0.000 0.892 380 L HN 0.236 nan 8.230 nan 0.000 0.431 381 L N -0.024 121.249 121.223 0.083 0.000 2.013 381 L HA -0.284 4.054 4.340 -0.002 0.000 0.212 381 L C 2.732 179.488 176.870 -0.191 0.000 1.073 381 L CA 1.593 56.412 54.840 -0.034 0.000 0.753 381 L CB -0.495 41.634 42.059 0.117 0.000 0.890 381 L HN 0.268 nan 8.230 nan 0.000 0.432 382 K N 0.270 120.639 120.400 -0.051 0.000 2.148 382 K HA -0.165 4.153 4.320 -0.002 0.000 0.204 382 K C 1.546 178.071 176.600 -0.125 0.000 1.050 382 K CA 1.351 57.588 56.287 -0.083 0.000 0.942 382 K CB 0.109 32.623 32.500 0.024 0.000 0.724 382 K HN 0.393 nan 8.250 nan 0.000 0.446 383 E N -0.275 119.868 120.200 -0.096 0.000 2.479 383 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 383 E C 0.355 176.852 176.600 -0.171 0.000 1.049 383 E CA 0.717 57.055 56.400 -0.103 0.000 0.870 383 E CB 0.659 30.328 29.700 -0.050 0.000 0.944 383 E HN 0.353 nan 8.360 nan 0.000 0.492 384 T N -1.264 113.137 114.554 -0.256 0.000 3.266 384 T HA 0.012 4.361 4.350 -0.002 0.000 0.278 384 T C 0.773 175.213 174.700 -0.433 0.000 1.010 384 T CA -0.398 61.444 62.100 -0.429 0.000 0.909 384 T CB 0.101 68.524 68.868 -0.742 0.000 1.122 384 T HN 0.015 nan 8.240 nan 0.000 0.536 385 D N 1.464 121.632 120.400 -0.387 0.000 2.340 385 D HA 0.179 4.817 4.640 -0.002 0.000 0.220 385 D C 1.337 177.460 176.300 -0.295 0.000 1.039 385 D CA 0.436 54.161 54.000 -0.458 0.000 0.866 385 D CB -0.304 40.226 40.800 -0.450 0.000 0.913 385 D HN 0.603 nan 8.370 nan 0.000 0.523 386 A N -0.345 122.343 122.820 -0.219 0.000 2.832 386 A HA -0.009 4.309 4.320 -0.002 0.000 0.280 386 A C 1.714 179.270 177.584 -0.047 0.000 1.464 386 A CA 1.395 53.369 52.037 -0.105 0.000 0.804 386 A CB -2.290 16.649 19.000 -0.102 0.000 1.020 386 A HN 1.423 nan 8.150 nan 0.000 0.563 387 G N -2.702 106.051 108.800 -0.077 0.000 2.168 387 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.263 387 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.263 387 G C 1.765 176.654 174.900 -0.018 0.000 0.977 387 G CA 1.990 47.064 45.100 -0.044 0.000 0.659 387 G HN 2.454 nan 8.290 nan 0.000 0.533 388 T N -2.637 111.913 114.554 -0.007 0.000 2.985 388 T HA 0.366 4.715 4.350 -0.002 0.000 0.266 388 T C 2.477 177.196 174.700 0.032 0.000 1.076 388 T CA 1.760 63.913 62.100 0.089 0.000 1.135 388 T CB -0.100 68.907 68.868 0.231 0.000 0.890 388 T HN 2.243 nan 8.240 nan 0.000 0.480 389 G N 0.167 108.889 108.800 -0.130 0.000 2.137 389 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.237 389 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.237 389 G C -0.183 174.378 174.900 -0.565 0.000 1.002 389 G CA 0.305 45.222 45.100 -0.305 0.000 0.702 389 G HN 0.654 nan 8.290 nan 0.000 0.515 393 E N 0.619 121.051 120.200 0.387 0.000 2.023 393 E HA 0.190 4.539 4.350 -0.002 0.000 0.195 393 E C 0.426 176.719 176.600 -0.512 0.000 0.964 393 E CA 0.599 56.946 56.400 -0.088 0.000 0.845 393 E CB -0.004 29.438 29.700 -0.430 0.000 0.813 393 E HN 0.545 nan 8.360 nan 0.000 0.476 394 G N -0.210 108.334 108.800 -0.427 0.000 2.481 394 G HA2 0.525 4.484 3.960 -0.002 0.000 0.315 394 G HA3 0.525 4.484 3.960 -0.002 0.000 0.315 394 G C -1.278 173.693 174.900 0.119 0.000 1.231 394 G CA -0.574 44.361 45.100 -0.275 0.000 0.968 394 G HN 0.334 nan 8.290 nan 0.000 0.482 395 F N -0.507 119.315 119.950 -0.212 0.000 2.601 395 F HA 0.561 5.087 4.527 -0.002 0.000 0.309 395 F C -0.503 174.789 175.800 -0.847 0.000 1.089 395 F CA -1.592 56.135 58.000 -0.455 0.000 0.940 395 F CB 1.293 40.186 39.000 -0.178 0.000 1.273 395 F HN 0.573 nan 8.300 nan 0.000 0.450 396 H N 2.937 121.365 119.070 -1.071 0.000 2.964 396 H HA 0.135 4.690 4.556 -0.002 0.000 0.328 396 H C 1.319 176.506 175.328 -0.235 0.000 1.030 396 H CA 1.063 56.653 56.048 -0.763 0.000 1.445 396 H CB 2.040 31.547 29.762 -0.425 0.000 1.449 396 H HN 0.834 nan 8.280 nan 0.000 0.581 397 V N 1.653 121.435 119.914 -0.220 0.000 3.026 397 V HA -0.114 4.004 4.120 -0.002 0.000 0.265 397 V C 1.022 177.244 176.094 0.214 0.000 1.121 397 V CA 1.815 64.112 62.300 -0.005 0.000 1.142 397 V CB -0.007 31.747 31.823 -0.116 0.000 0.730 397 V HN 0.594 nan 8.190 nan 0.000 0.503 398 D N 0.029 120.704 120.400 0.458 0.000 2.389 398 D HA 0.190 4.829 4.640 -0.002 0.000 0.206 398 D C 0.105 176.444 176.300 0.064 0.000 1.055 398 D CA 0.814 54.925 54.000 0.184 0.000 0.856 398 D CB 0.693 41.533 40.800 0.067 0.000 0.957 398 D HN 0.697 nan 8.370 nan 0.000 0.509 399 D N -0.724 119.735 120.400 0.097 0.000 2.452 399 D HA 0.152 4.791 4.640 -0.002 0.000 0.226 399 D C -2.297 174.074 176.300 0.118 0.000 1.366 399 D CA -1.440 52.587 54.000 0.044 0.000 0.986 399 D CB 2.086 42.851 40.800 -0.059 0.000 1.420 399 D HN -0.301 nan 8.370 nan 0.000 0.583 400 P HA -0.117 nan 4.420 nan 0.000 0.218 400 P C 1.315 178.699 177.300 0.139 0.000 1.148 400 P CA 1.544 64.619 63.100 -0.042 0.000 0.822 400 P CB 0.098 31.660 31.700 -0.230 0.000 0.784 401 T N -3.655 110.990 114.554 0.152 0.000 3.025 401 T HA -0.080 4.269 4.350 -0.002 0.000 0.270 401 T C 0.790 175.670 174.700 0.301 0.000 1.126 401 T CA 0.775 63.033 62.100 0.264 0.000 1.105 401 T CB -0.743 68.203 68.868 0.130 0.000 0.884 401 T HN 0.085 nan 8.240 nan 0.000 0.522 402 K N 1.710 122.245 120.400 0.225 0.000 2.290 402 K HA 0.481 4.800 4.320 -0.002 0.000 0.250 402 K C -0.835 175.888 176.600 0.206 0.000 1.092 402 K CA -0.752 55.622 56.287 0.146 0.000 1.006 402 K CB 0.198 32.760 32.500 0.102 0.000 1.549 402 K HN 0.574 nan 8.250 nan 0.000 0.436 403 F N -1.468 118.549 119.950 0.112 0.000 2.675 403 F HA 0.650 5.176 4.527 -0.002 0.000 0.324 403 F C -0.338 175.542 175.800 0.133 0.000 1.106 403 F CA -1.118 56.974 58.000 0.153 0.000 0.970 403 F CB 1.194 40.273 39.000 0.133 0.000 1.385 403 F HN 0.083 nan 8.300 nan 0.000 0.489 404 T N -1.182 113.517 114.554 0.241 0.000 2.893 404 T HA 0.566 4.914 4.350 -0.002 0.000 0.291 404 T C -0.605 174.159 174.700 0.108 0.000 1.028 404 T CA -0.916 61.204 62.100 0.032 0.000 0.995 404 T CB 1.647 70.519 68.868 0.007 0.000 1.051 404 T HN 1.195 nan 8.240 nan 0.000 0.470 405 R N 1.555 122.060 120.500 0.008 0.000 2.288 405 R HA -0.139 4.200 4.340 -0.002 0.000 0.345 405 R C -0.689 175.732 176.300 0.201 0.000 1.094 405 R CA 0.449 56.571 56.100 0.037 0.000 0.897 405 R CB -1.261 28.969 30.300 -0.117 0.000 2.636 405 R HN 0.881 nan 8.270 nan 0.000 0.491 406 D N 1.800 122.319 120.400 0.198 0.000 2.219 406 D HA -0.111 4.528 4.640 -0.002 0.000 0.205 406 D C 0.351 176.867 176.300 0.359 0.000 0.970 406 D CA 1.419 55.580 54.000 0.269 0.000 0.851 406 D CB 0.020 40.940 40.800 0.200 0.000 0.943 406 D HN 0.455 nan 8.370 nan 0.000 0.488 407 W N 0.927 122.266 121.300 0.064 0.000 2.424 407 W HA 0.431 5.090 4.660 -0.002 0.000 0.318 407 W C -1.663 174.925 176.519 0.116 0.000 1.016 407 W CA -1.670 55.682 57.345 0.012 0.000 1.268 407 W CB 0.426 29.849 29.460 -0.063 0.000 1.297 407 W HN -0.312 nan 8.180 nan 0.000 0.428 408 F N 6.309 126.291 119.950 0.054 0.000 2.931 408 F HA 0.435 4.961 4.527 -0.002 0.000 0.375 408 F C 0.981 176.755 175.800 -0.044 0.000 1.243 408 F CA -0.977 56.968 58.000 -0.091 0.000 1.206 408 F CB 0.198 39.206 39.000 0.014 0.000 1.643 408 F HN 0.499 nan 8.300 nan 0.000 0.593 409 A N 5.427 128.310 122.820 0.106 0.000 1.903 409 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 409 A C 2.257 179.906 177.584 0.109 0.000 1.191 409 A CA 2.004 54.107 52.037 0.110 0.000 0.638 409 A CB -1.413 17.612 19.000 0.041 0.000 0.823 409 A HN 0.883 nan 8.150 nan 0.000 0.451 410 W N 0.428 121.639 121.300 -0.147 0.000 2.317 410 W HA -0.239 4.419 4.660 -0.003 0.000 0.318 410 W C 2.556 178.816 176.519 -0.431 0.000 1.227 410 W CA 1.757 58.930 57.345 -0.287 0.000 1.269 410 W CB -0.269 29.030 29.460 -0.268 0.000 1.155 410 W HN 0.385 nan 8.180 nan 0.000 0.484 411 S N 0.905 116.008 115.700 -0.995 0.000 2.383 411 S HA -0.229 4.239 4.470 -0.002 0.000 0.229 411 S C 1.465 175.804 174.600 -0.434 0.000 1.030 411 S CA 1.871 59.510 58.200 -0.934 0.000 1.002 411 S CB -0.524 62.155 63.200 -0.869 0.000 0.829 411 S HN 0.347 nan 8.310 nan 0.000 0.467 412 N N 0.957 119.529 118.700 -0.212 0.000 2.171 412 N HA 0.032 4.771 4.740 -0.002 0.000 0.184 412 N C 1.943 177.381 175.510 -0.119 0.000 1.021 412 N CA 1.234 54.261 53.050 -0.038 0.000 0.854 412 N CB -0.759 37.785 38.487 0.096 0.000 0.994 412 N HN 0.320 nan 8.380 nan 0.000 0.426 413 S N 1.177 116.730 115.700 -0.244 0.000 2.356 413 S HA -0.063 4.406 4.470 -0.002 0.000 0.223 413 S C 1.889 176.242 174.600 -0.413 0.000 1.032 413 S CA 0.509 58.380 58.200 -0.549 0.000 1.005 413 S CB -0.276 62.781 63.200 -0.239 0.000 0.867 413 S HN 0.185 nan 8.310 nan 0.000 0.449 414 L N 1.057 122.003 121.223 -0.463 0.000 2.141 414 L HA 0.068 4.406 4.340 -0.002 0.000 0.209 414 L C 1.840 178.650 176.870 -0.100 0.000 1.094 414 L CA 1.491 56.073 54.840 -0.429 0.000 0.763 414 L CB -0.734 40.684 42.059 -1.068 0.000 0.908 414 L HN 0.378 nan 8.230 nan 0.000 0.437 415 F N -0.267 119.559 119.950 -0.206 0.000 2.146 415 F HA -0.210 4.315 4.527 -0.002 0.000 0.298 415 F C 2.651 178.541 175.800 0.151 0.000 1.096 415 F CA 1.583 59.575 58.000 -0.013 0.000 1.275 415 F CB -0.394 38.545 39.000 -0.102 0.000 1.008 415 F HN 0.250 nan 8.300 nan 0.000 0.480 416 S N -1.002 114.582 115.700 -0.194 0.000 2.402 416 S HA -0.294 4.175 4.470 -0.002 0.000 0.229 416 S C 2.007 176.746 174.600 0.232 0.000 1.021 416 S CA 1.423 59.563 58.200 -0.100 0.000 0.974 416 S CB -1.063 62.074 63.200 -0.105 0.000 0.800 416 S HN 0.695 nan 8.310 nan 0.000 0.484 417 H N 1.108 120.240 119.070 0.103 0.000 2.321 417 H HA -0.021 4.533 4.556 -0.003 0.000 0.300 417 H C 1.726 177.221 175.328 0.278 0.000 1.087 417 H CA 1.920 58.127 56.048 0.265 0.000 1.319 417 H CB -0.886 29.016 29.762 0.233 0.000 1.379 417 H HN 0.481 nan 8.280 nan 0.000 0.501 418 F N 0.763 120.702 119.950 -0.019 0.000 2.095 418 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 418 F C 1.985 177.718 175.800 -0.111 0.000 1.104 418 F CA 1.273 59.214 58.000 -0.099 0.000 1.232 418 F CB -0.517 38.446 39.000 -0.062 0.000 0.987 418 F HN 0.167 nan 8.300 nan 0.000 0.475 419 I N -0.185 120.164 120.570 -0.368 0.000 2.286 419 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 419 I C 2.311 178.266 176.117 -0.270 0.000 1.115 419 I CA 1.412 62.431 61.300 -0.469 0.000 1.392 419 I CB -1.725 36.077 38.000 -0.331 0.000 1.065 419 I HN 0.310 nan 8.210 nan 0.000 0.418 420 Y N 2.327 122.556 120.300 -0.118 0.000 2.184 420 Y HA -0.156 4.393 4.550 -0.002 0.000 0.290 420 Y C 2.486 178.314 175.900 -0.120 0.000 1.129 420 Y CA 1.601 59.673 58.100 -0.046 0.000 1.144 420 Y CB -0.021 38.587 38.460 0.246 0.000 0.995 420 Y HN 0.096 nan 8.280 nan 0.000 0.513 421 E N 0.006 120.097 120.200 -0.182 0.000 2.274 421 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 421 E C 1.307 177.745 176.600 -0.270 0.000 0.996 421 E CA 0.818 57.068 56.400 -0.251 0.000 0.840 421 E CB 0.052 29.642 29.700 -0.184 0.000 0.772 421 E HN 0.391 nan 8.360 nan 0.000 0.491 422 K N 0.004 120.200 120.400 -0.341 0.000 2.374 422 K HA 0.198 4.516 4.320 -0.002 0.000 0.202 422 K C 1.271 177.665 176.600 -0.343 0.000 1.040 422 K CA 0.032 56.121 56.287 -0.330 0.000 1.085 422 K CB 1.551 33.811 32.500 -0.399 0.000 0.873 422 K HN -0.047 nan 8.250 nan 0.000 0.539 423 V N -0.562 119.132 119.914 -0.367 0.000 3.161 423 V HA 0.139 4.257 4.120 -0.002 0.000 0.228 423 V C 1.619 177.533 176.094 -0.299 0.000 1.415 423 V CA 0.147 62.260 62.300 -0.311 0.000 1.285 423 V CB 0.383 32.009 31.823 -0.328 0.000 1.100 423 V HN -0.020 nan 8.190 nan 0.000 0.478 424 I N 0.233 120.578 120.570 -0.374 0.000 2.512 424 I HA 0.107 4.276 4.170 -0.002 0.000 0.247 424 I C 1.025 176.913 176.117 -0.382 0.000 1.094 424 I CA 0.702 61.785 61.300 -0.362 0.000 1.427 424 I CB -0.001 37.772 38.000 -0.378 0.000 1.149 424 I HN 0.220 nan 8.210 nan 0.000 0.438 425 N N 2.760 121.108 118.700 -0.588 0.000 2.549 425 N HA 0.084 4.823 4.740 -0.002 0.000 0.267 425 N C -0.807 174.534 175.510 -0.282 0.000 1.182 425 N CA 0.223 52.974 53.050 -0.497 0.000 1.019 425 N CB 0.005 38.037 38.487 -0.758 0.000 1.380 425 N HN 0.140 nan 8.380 nan 0.000 0.505 426 K N 1.403 121.687 120.400 -0.194 0.000 2.123 426 K HA 0.243 4.561 4.320 -0.002 0.000 0.259 426 K C -0.020 176.523 176.600 -0.095 0.000 0.960 426 K CA -0.867 55.339 56.287 -0.134 0.000 0.872 426 K CB 1.624 34.054 32.500 -0.117 0.000 1.079 426 K HN 0.260 nan 8.250 nan 0.000 0.440 427 K N 2.355 122.709 120.400 -0.076 0.000 2.414 427 K HA 0.060 4.378 4.320 -0.002 0.000 0.272 427 K C -0.331 176.234 176.600 -0.059 0.000 0.993 427 K CA -0.203 56.048 56.287 -0.060 0.000 0.964 427 K CB 0.425 32.895 32.500 -0.050 0.000 0.925 427 K HN 0.499 nan 8.250 nan 0.000 0.487 428 L N 4.037 125.224 121.223 -0.062 0.000 2.455 428 L HA 0.009 4.348 4.340 -0.002 0.000 0.272 428 L C 0.123 176.923 176.870 -0.116 0.000 1.174 428 L CA 0.659 55.455 54.840 -0.073 0.000 0.869 428 L CB 0.222 42.234 42.059 -0.079 0.000 1.130 428 L HN 0.779 nan 8.230 nan 0.000 0.474 429 E N 1.421 121.554 120.200 -0.111 0.000 2.413 429 E HA 0.341 4.689 4.350 -0.002 0.000 0.277 429 E C -1.329 175.187 176.600 -0.139 0.000 0.958 429 E CA -1.052 55.252 56.400 -0.159 0.000 0.779 429 E CB 1.017 30.688 29.700 -0.048 0.000 1.278 429 E HN 0.489 nan 8.360 nan 0.000 0.456 430 H N 0.648 119.728 119.070 0.017 0.000 2.764 430 H HA 0.145 4.700 4.556 -0.002 0.000 0.341 430 H C -0.018 175.371 175.328 0.102 0.000 1.072 430 H CA 0.195 56.233 56.048 -0.017 0.000 1.444 430 H CB 0.432 30.175 29.762 -0.032 0.000 1.458 430 H HN 0.354 nan 8.280 nan 0.000 0.572 431 H N 0.000 119.133 119.070 0.105 0.000 2.539 431 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 431 H CA 0.000 56.078 56.048 0.049 0.000 1.023 431 H CB 0.000 29.781 29.762 0.031 0.000 1.292 431 H HN 0.000 nan 8.280 nan 0.000 0.496