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 3pnw_1_G DATA FIRST_RESID 2 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSVS SAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASSLYSGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HGPFYWLFTF DATA SEQUENCE GQGTKVEIKR TVAAPSVFIF PPSDSQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.039 0.000 2.045 2 D CA 0.000 54.014 54.000 0.023 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 I N 1.172 121.764 120.570 0.036 0.000 2.315 3 I HA 0.612 4.782 4.170 -0.000 0.000 0.291 3 I C 1.080 177.214 176.117 0.029 0.000 1.006 3 I CA -0.472 60.847 61.300 0.031 0.000 1.265 3 I CB 1.260 39.266 38.000 0.010 0.000 1.387 3 I HN 0.821 nan 8.210 nan 0.000 0.475 4 Q N 6.193 126.014 119.800 0.034 0.000 2.230 4 Q HA 0.716 5.056 4.340 -0.000 0.000 0.253 4 Q C -0.886 175.138 176.000 0.039 0.000 0.919 4 Q CA -0.802 55.025 55.803 0.041 0.000 0.908 4 Q CB 2.145 30.910 28.738 0.045 0.000 1.245 4 Q HN 0.633 nan 8.270 nan 0.000 0.437 5 M N 1.542 121.171 119.600 0.048 0.000 2.197 5 M HA 0.496 4.976 4.480 -0.000 0.000 0.301 5 M C -1.170 175.176 176.300 0.077 0.000 0.987 5 M CA -0.206 55.123 55.300 0.049 0.000 0.921 5 M CB 2.223 34.840 32.600 0.028 0.000 1.569 5 M HN 0.515 nan 8.290 nan 0.000 0.431 6 T N 4.519 119.124 114.554 0.085 0.000 2.781 6 T HA 0.365 4.715 4.350 -0.000 0.000 0.305 6 T C -0.686 174.088 174.700 0.124 0.000 1.001 6 T CA -0.408 61.751 62.100 0.098 0.000 0.950 6 T CB 0.510 69.430 68.868 0.087 0.000 0.955 6 T HN 0.691 nan 8.240 nan 0.000 0.471 7 Q N 2.551 122.433 119.800 0.137 0.000 2.314 7 Q HA 0.539 4.879 4.340 -0.000 0.000 0.259 7 Q C -1.000 175.092 176.000 0.154 0.000 0.951 7 Q CA -0.398 55.511 55.803 0.177 0.000 0.909 7 Q CB 0.716 29.574 28.738 0.200 0.000 1.236 7 Q HN 0.560 nan 8.270 nan 0.000 0.444 8 S N 5.226 121.020 115.700 0.157 0.000 2.526 8 S HA 0.621 5.091 4.470 -0.000 0.000 0.293 8 S C -2.590 172.072 174.600 0.104 0.000 1.092 8 S CA -1.127 57.142 58.200 0.115 0.000 0.980 8 S CB 1.823 65.080 63.200 0.094 0.000 1.048 8 S HN 0.606 nan 8.310 nan 0.000 0.483 9 P HA 0.236 nan 4.420 nan 0.000 0.276 9 P C 0.562 177.915 177.300 0.087 0.000 1.261 9 P CA -0.480 62.665 63.100 0.075 0.000 0.800 9 P CB 0.631 32.367 31.700 0.060 0.000 1.066 10 S N -0.875 114.873 115.700 0.080 0.000 2.461 10 S HA 0.051 4.520 4.470 -0.000 0.000 0.228 10 S C 0.727 175.374 174.600 0.078 0.000 1.005 10 S CA 0.599 58.847 58.200 0.080 0.000 0.942 10 S CB -0.726 62.518 63.200 0.073 0.000 0.776 10 S HN 0.704 nan 8.310 nan 0.000 0.514 11 S N -0.277 115.470 115.700 0.079 0.000 2.596 11 S HA 0.775 5.245 4.470 -0.000 0.000 0.270 11 S C -1.597 173.059 174.600 0.092 0.000 1.155 11 S CA -0.916 57.339 58.200 0.091 0.000 0.827 11 S CB 1.626 64.878 63.200 0.087 0.000 1.130 11 S HN 0.515 nan 8.310 nan 0.000 0.467 12 L N 0.632 121.925 121.223 0.116 0.000 2.565 12 L HA 0.702 5.042 4.340 -0.000 0.000 0.261 12 L C -1.150 175.817 176.870 0.162 0.000 0.932 12 L CA 0.005 54.914 54.840 0.116 0.000 0.878 12 L CB 2.249 44.364 42.059 0.094 0.000 1.333 12 L HN 0.857 nan 8.230 nan 0.000 0.409 13 S N 3.090 118.883 115.700 0.155 0.000 2.420 13 S HA 0.912 5.382 4.470 -0.000 0.000 0.313 13 S C -0.242 174.466 174.600 0.181 0.000 1.079 13 S CA 0.021 58.337 58.200 0.193 0.000 1.104 13 S CB 0.813 64.131 63.200 0.197 0.000 0.969 13 S HN 0.855 nan 8.310 nan 0.000 0.471 14 A N 3.256 126.227 122.820 0.251 0.000 2.387 14 A HA 0.899 5.219 4.320 -0.000 0.000 0.303 14 A C -0.329 177.424 177.584 0.281 0.000 1.145 14 A CA -0.704 51.475 52.037 0.236 0.000 0.801 14 A CB 1.386 20.511 19.000 0.207 0.000 1.342 14 A HN 0.617 nan 8.150 nan 0.000 0.440 15 S N -0.635 115.187 115.700 0.205 0.000 2.578 15 S HA 0.536 5.006 4.470 -0.000 0.000 0.301 15 S C -0.204 174.530 174.600 0.222 0.000 1.091 15 S CA -0.595 57.711 58.200 0.178 0.000 1.032 15 S CB 1.602 64.848 63.200 0.077 0.000 1.064 15 S HN 0.651 nan 8.310 nan 0.000 0.508 16 V N 2.186 122.236 119.914 0.226 0.000 2.599 16 V HA 0.367 4.487 4.120 -0.000 0.000 0.300 16 V C 1.479 177.605 176.094 0.053 0.000 1.034 16 V CA 1.575 63.970 62.300 0.159 0.000 1.115 16 V CB -0.026 31.887 31.823 0.150 0.000 0.934 16 V HN 1.316 nan 8.190 nan 0.000 0.485 17 G N 3.727 112.526 108.800 -0.001 0.000 2.199 17 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 17 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 17 G C -0.029 174.845 174.900 -0.043 0.000 0.982 17 G CA 0.076 45.159 45.100 -0.029 0.000 0.632 17 G HN 0.691 nan 8.290 nan 0.000 0.529 18 D N 0.270 120.649 120.400 -0.035 0.000 2.423 18 D HA 0.357 4.997 4.640 -0.000 0.000 0.238 18 D C 0.933 177.176 176.300 -0.095 0.000 1.142 18 D CA -0.052 53.920 54.000 -0.045 0.000 0.884 18 D CB 0.531 41.320 40.800 -0.019 0.000 1.199 18 D HN 0.442 nan 8.370 nan 0.000 0.438 19 R N 1.644 122.090 120.500 -0.089 0.000 2.267 19 R HA 0.370 4.710 4.340 -0.000 0.000 0.319 19 R C -1.312 174.915 176.300 -0.122 0.000 1.067 19 R CA -0.366 55.662 56.100 -0.119 0.000 0.936 19 R CB 0.392 30.633 30.300 -0.098 0.000 1.006 19 R HN 0.152 nan 8.270 nan 0.000 0.452 20 V N 3.974 123.784 119.914 -0.173 0.000 2.540 20 V HA 0.350 4.470 4.120 -0.000 0.000 0.302 20 V C -0.527 175.443 176.094 -0.205 0.000 1.035 20 V CA -0.506 61.690 62.300 -0.174 0.000 0.873 20 V CB 2.347 34.045 31.823 -0.208 0.000 0.992 20 V HN 0.833 nan 8.190 nan 0.000 0.428 21 T N 6.393 120.851 114.554 -0.160 0.000 2.847 21 T HA 0.617 4.967 4.350 -0.000 0.000 0.291 21 T C -0.478 174.140 174.700 -0.137 0.000 0.998 21 T CA -0.137 61.862 62.100 -0.168 0.000 0.967 21 T CB 0.841 69.638 68.868 -0.119 0.000 0.954 21 T HN 0.364 nan 8.240 nan 0.000 0.441 22 I N 2.784 123.236 120.570 -0.198 0.000 2.412 22 I HA 0.415 4.585 4.170 -0.000 0.000 0.296 22 I C 0.308 176.423 176.117 -0.004 0.000 0.987 22 I CA -0.564 60.680 61.300 -0.094 0.000 1.180 22 I CB 1.844 39.774 38.000 -0.116 0.000 1.340 22 I HN 0.459 nan 8.210 nan 0.000 0.455 23 T N 4.492 119.135 114.554 0.148 0.000 2.829 23 T HA 0.381 4.731 4.350 -0.000 0.000 0.280 23 T C -0.901 174.013 174.700 0.358 0.000 0.999 23 T CA -0.331 61.911 62.100 0.237 0.000 0.983 23 T CB 1.210 70.161 68.868 0.138 0.000 0.968 23 T HN 0.508 nan 8.240 nan 0.000 0.446 24 c N 3.222 122.093 118.600 0.452 0.000 2.340 24 c HA 0.688 5.258 4.570 -0.000 0.000 0.323 24 c C 0.181 174.438 174.090 0.279 0.000 1.260 24 c CA -0.833 55.685 56.329 0.316 0.000 1.464 24 c CB 0.403 43.022 42.510 0.181 0.000 2.156 24 c HN 0.894 nan 8.230 nan 0.000 0.476 25 R N 2.716 123.330 120.500 0.191 0.000 2.480 25 R HA 0.732 5.072 4.340 -0.000 0.000 0.306 25 R C -0.613 175.761 176.300 0.122 0.000 0.958 25 R CA -0.129 56.074 56.100 0.172 0.000 0.861 25 R CB 1.251 31.628 30.300 0.129 0.000 1.171 25 R HN 0.824 nan 8.270 nan 0.000 0.445 26 A N 2.093 124.986 122.820 0.121 0.000 2.306 26 A HA 0.303 4.623 4.320 -0.000 0.000 0.330 26 A C 1.022 178.648 177.584 0.071 0.000 1.146 26 A CA -0.292 51.787 52.037 0.071 0.000 0.827 26 A CB 1.297 20.318 19.000 0.035 0.000 1.178 26 A HN 0.978 nan 8.150 nan 0.000 0.490 27 S N 1.032 116.765 115.700 0.055 0.000 2.382 27 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 27 S C 0.623 175.257 174.600 0.057 0.000 1.027 27 S CA 1.325 59.556 58.200 0.053 0.000 0.991 27 S CB -0.230 62.998 63.200 0.046 0.000 0.823 27 S HN 0.719 nan 8.310 nan 0.000 0.469 28 Q N 0.912 120.745 119.800 0.055 0.000 2.310 28 Q HA 0.665 5.005 4.340 -0.000 0.000 0.270 28 Q C -0.667 175.363 176.000 0.051 0.000 1.025 28 Q CA -0.177 55.665 55.803 0.065 0.000 0.772 28 Q CB 2.021 30.808 28.738 0.081 0.000 1.253 28 Q HN 0.535 nan 8.270 nan 0.000 0.450 29 S N 1.382 117.126 115.700 0.072 0.000 2.617 29 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 29 S C 0.215 174.834 174.600 0.031 0.000 1.292 29 S CA -0.462 57.797 58.200 0.100 0.000 1.010 29 S CB 0.622 63.906 63.200 0.140 0.000 0.944 29 S HN 0.421 nan 8.310 nan 0.000 0.536 30 V N -0.841 119.102 119.914 0.049 0.000 3.019 30 V HA 0.716 4.835 4.120 -0.000 0.000 0.317 30 V C 0.854 176.997 176.094 0.082 0.000 1.094 30 V CA -0.293 61.983 62.300 -0.040 0.000 1.000 30 V CB 1.022 32.752 31.823 -0.155 0.000 1.060 30 V HN 0.765 nan 8.190 nan 0.000 0.443 31 S N 1.401 117.108 115.700 0.012 0.000 2.355 31 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 31 S C 1.490 176.175 174.600 0.141 0.000 1.031 31 S CA 1.915 60.149 58.200 0.057 0.000 0.993 31 S CB -0.175 63.023 63.200 -0.004 0.000 0.859 31 S HN 1.469 nan 8.310 nan 0.000 0.453 32 S N -0.846 114.907 115.700 0.088 0.000 2.483 32 S HA 0.379 4.849 4.470 -0.000 0.000 0.280 32 S C 0.678 175.281 174.600 0.004 0.000 1.059 32 S CA 0.205 58.470 58.200 0.109 0.000 1.359 32 S CB -0.142 63.103 63.200 0.076 0.000 1.171 32 S HN 0.385 nan 8.310 nan 0.000 0.625 33 A N 2.160 124.934 122.820 -0.078 0.000 3.029 33 A HA 0.621 4.941 4.320 -0.000 0.000 0.251 33 A C -0.003 177.446 177.584 -0.224 0.000 1.749 33 A CA -0.103 51.867 52.037 -0.112 0.000 1.386 33 A CB -0.870 18.074 19.000 -0.094 0.000 1.043 33 A HN 0.489 nan 8.150 nan 0.000 0.638 34 V N 0.807 120.545 119.914 -0.294 0.000 2.409 34 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 34 V C 0.438 176.374 176.094 -0.263 0.000 1.020 34 V CA -0.216 61.816 62.300 -0.446 0.000 0.848 34 V CB 1.156 32.445 31.823 -0.889 0.000 0.990 34 V HN 0.720 nan 8.190 nan 0.000 0.430 35 A N 4.309 126.930 122.820 -0.330 0.000 2.330 35 A HA 0.943 5.263 4.320 -0.000 0.000 0.329 35 A C -1.694 175.550 177.584 -0.566 0.000 1.135 35 A CA -0.599 51.258 52.037 -0.299 0.000 0.817 35 A CB 1.186 20.036 19.000 -0.250 0.000 1.269 35 A HN 0.797 nan 8.150 nan 0.000 0.469 36 W N -0.183 120.915 121.300 -0.336 0.000 2.739 36 W HA 0.647 5.307 4.660 -0.000 0.000 0.331 36 W C -1.371 174.900 176.519 -0.414 0.000 1.049 36 W CA 0.032 57.261 57.345 -0.193 0.000 1.234 36 W CB 1.530 30.989 29.460 -0.001 0.000 1.404 36 W HN 0.602 nan 8.180 nan 0.000 0.477 37 Y N 1.050 121.610 120.300 0.434 0.000 2.485 37 Y HA 0.411 4.961 4.550 -0.000 0.000 0.345 37 Y C 0.051 176.116 175.900 0.274 0.000 0.998 37 Y CA -1.407 56.867 58.100 0.289 0.000 1.059 37 Y CB 1.943 40.536 38.460 0.222 0.000 1.234 37 Y HN 0.297 nan 8.280 nan 0.000 0.461 38 Q N 2.466 122.395 119.800 0.214 0.000 2.282 38 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 38 Q C -1.469 174.510 176.000 -0.035 0.000 0.964 38 Q CA -0.813 54.891 55.803 -0.166 0.000 0.880 38 Q CB 1.795 30.383 28.738 -0.250 0.000 1.286 38 Q HN 0.822 nan 8.270 nan 0.000 0.445 39 Q N 3.044 122.787 119.800 -0.094 0.000 2.304 39 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 39 Q C -1.565 174.411 176.000 -0.039 0.000 1.035 39 Q CA -0.592 55.211 55.803 0.001 0.000 0.781 39 Q CB 1.713 30.536 28.738 0.141 0.000 1.261 39 Q HN 0.513 nan 8.270 nan 0.000 0.444 40 K N 3.345 123.736 120.400 -0.015 0.000 2.123 40 K HA 0.514 4.834 4.320 -0.000 0.000 0.248 40 K C -2.509 174.102 176.600 0.019 0.000 0.969 40 K CA -2.032 54.258 56.287 0.005 0.000 0.882 40 K CB 1.052 33.560 32.500 0.013 0.000 1.080 40 K HN 0.413 nan 8.250 nan 0.000 0.441 41 P HA -0.069 nan 4.420 nan 0.000 0.261 41 P C 0.429 177.738 177.300 0.016 0.000 1.183 41 P CA 1.029 64.145 63.100 0.028 0.000 0.761 41 P CB 0.279 32.000 31.700 0.035 0.000 0.785 42 G N 1.430 110.235 108.800 0.010 0.000 2.155 42 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 42 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 42 G C 0.075 174.971 174.900 -0.007 0.000 0.983 42 G CA 0.020 45.120 45.100 -0.000 0.000 0.676 42 G HN 0.513 nan 8.290 nan 0.000 0.528 43 K N -0.220 120.176 120.400 -0.007 0.000 2.395 43 K HA 0.797 5.117 4.320 -0.000 0.000 0.247 43 K C 0.376 176.960 176.600 -0.026 0.000 0.973 43 K CA -0.124 56.156 56.287 -0.012 0.000 0.828 43 K CB 2.003 34.502 32.500 -0.002 0.000 1.272 43 K HN 0.607 nan 8.250 nan 0.000 0.439 44 A N 2.502 125.301 122.820 -0.035 0.000 2.386 44 A HA 0.440 4.760 4.320 -0.000 0.000 0.248 44 A C -2.142 175.412 177.584 -0.050 0.000 1.082 44 A CA -0.902 51.097 52.037 -0.062 0.000 0.789 44 A CB -0.587 18.374 19.000 -0.064 0.000 1.025 44 A HN 0.338 nan 8.150 nan 0.000 0.490 45 P HA 0.225 nan 4.420 nan 0.000 0.270 45 P C -0.672 176.647 177.300 0.032 0.000 1.223 45 P CA 0.020 63.102 63.100 -0.029 0.000 0.785 45 P CB 0.430 32.036 31.700 -0.156 0.000 0.923 46 K N 1.174 121.652 120.400 0.129 0.000 2.324 46 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 46 K C -0.770 175.959 176.600 0.215 0.000 0.932 46 K CA -1.117 55.249 56.287 0.132 0.000 0.799 46 K CB 1.853 34.398 32.500 0.075 0.000 1.154 46 K HN 0.284 nan 8.250 nan 0.000 0.425 47 L N 4.116 125.408 121.223 0.115 0.000 2.416 47 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 47 L C 0.268 177.135 176.870 -0.005 0.000 1.161 47 L CA 0.608 55.409 54.840 -0.066 0.000 0.845 47 L CB 0.262 42.080 42.059 -0.403 0.000 1.119 47 L HN 0.742 nan 8.230 nan 0.000 0.464 48 L N 4.532 125.739 121.223 -0.027 0.000 2.590 48 L HA 0.333 4.673 4.340 -0.000 0.000 0.181 48 L C -0.167 176.770 176.870 0.112 0.000 1.134 48 L CA -0.167 54.678 54.840 0.008 0.000 0.850 48 L CB 0.170 42.202 42.059 -0.045 0.000 1.172 48 L HN 0.408 nan 8.230 nan 0.000 0.498 49 I N -0.023 120.625 120.570 0.129 0.000 2.509 49 I HA 0.285 4.455 4.170 -0.000 0.000 0.293 49 I C -0.976 175.239 176.117 0.162 0.000 1.020 49 I CA -0.665 60.727 61.300 0.152 0.000 1.088 49 I CB 1.670 39.795 38.000 0.208 0.000 1.267 49 I HN 0.059 nan 8.210 nan 0.000 0.430 50 Y N 1.574 121.916 120.300 0.070 0.000 2.562 50 Y HA 0.622 5.172 4.550 -0.000 0.000 0.343 50 Y C 0.628 176.563 175.900 0.058 0.000 1.025 50 Y CA -1.511 56.602 58.100 0.022 0.000 1.082 50 Y CB 1.461 39.925 38.460 0.007 0.000 1.264 50 Y HN 0.575 nan 8.280 nan 0.000 0.478 51 S N 0.802 116.587 115.700 0.141 0.000 3.682 51 S HA -0.078 4.392 4.470 -0.000 0.000 0.354 51 S C 0.924 175.560 174.600 0.059 0.000 1.034 51 S CA 1.336 59.585 58.200 0.081 0.000 1.084 51 S CB -1.848 61.423 63.200 0.118 0.000 0.903 51 S HN 2.227 nan 8.310 nan 0.000 0.470 52 A N -0.875 122.016 122.820 0.118 0.000 1.467 52 A HA -0.357 3.963 4.320 -0.000 0.000 0.224 52 A C 1.633 179.334 177.584 0.194 0.000 0.419 52 A CA 2.474 54.678 52.037 0.277 0.000 1.100 52 A CB -2.269 16.964 19.000 0.388 0.000 1.463 52 A HN 1.977 nan 8.150 nan 0.000 0.719 53 S N -1.279 114.449 115.700 0.046 0.000 2.666 53 S HA 0.550 5.020 4.470 -0.000 0.000 0.239 53 S C 0.344 174.866 174.600 -0.130 0.000 1.031 53 S CA 0.760 58.950 58.200 -0.016 0.000 1.015 53 S CB 0.469 63.665 63.200 -0.007 0.000 0.981 53 S HN 0.991 nan 8.310 nan 0.000 0.547 54 S N 2.651 118.155 115.700 -0.326 0.000 2.457 54 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 54 S C -0.572 173.748 174.600 -0.467 0.000 1.163 54 S CA -0.577 57.284 58.200 -0.564 0.000 1.078 54 S CB 1.175 63.676 63.200 -1.165 0.000 0.987 54 S HN 0.418 nan 8.310 nan 0.000 0.482 55 L N 5.189 126.318 121.223 -0.157 0.000 2.361 55 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 55 L C -0.344 176.664 176.870 0.230 0.000 1.113 55 L CA -0.238 54.627 54.840 0.041 0.000 0.849 55 L CB -0.268 41.822 42.059 0.051 0.000 1.155 55 L HN 0.656 nan 8.230 nan 0.000 0.452 56 Y N 4.140 124.568 120.300 0.212 0.000 2.550 56 Y HA 0.160 4.710 4.550 -0.000 0.000 0.343 56 Y C 0.745 176.727 175.900 0.136 0.000 1.245 56 Y CA -0.046 58.211 58.100 0.261 0.000 1.462 56 Y CB 0.593 39.157 38.460 0.173 0.000 1.340 56 Y HN 0.806 nan 8.280 nan 0.000 0.604 57 S N 3.217 118.574 115.700 -0.572 0.000 2.533 57 S HA 0.411 4.881 4.470 -0.000 0.000 0.282 57 S C 1.013 175.328 174.600 -0.474 0.000 1.304 57 S CA 0.025 57.953 58.200 -0.453 0.000 1.063 57 S CB 0.344 63.308 63.200 -0.394 0.000 0.881 57 S HN 1.785 nan 8.310 nan 0.000 0.493 58 G N 1.605 110.286 108.800 -0.198 0.000 2.195 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 58 G C 0.015 174.894 174.900 -0.036 0.000 0.984 58 G CA -0.105 44.930 45.100 -0.108 0.000 0.633 58 G HN 1.222 nan 8.290 nan 0.000 0.525 59 V N 2.980 122.880 119.914 -0.023 0.000 2.461 59 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 59 V C -1.307 174.840 176.094 0.087 0.000 1.047 59 V CA -1.368 60.943 62.300 0.019 0.000 0.955 59 V CB 1.175 33.007 31.823 0.014 0.000 0.988 59 V HN 0.160 nan 8.190 nan 0.000 0.471 60 P HA 0.012 nan 4.420 nan 0.000 0.266 60 P C 0.947 178.379 177.300 0.220 0.000 1.193 60 P CA 0.193 63.418 63.100 0.209 0.000 0.770 60 P CB 0.474 32.349 31.700 0.292 0.000 0.836 61 S N 3.331 119.097 115.700 0.110 0.000 2.474 61 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 61 S C 1.583 176.205 174.600 0.037 0.000 0.997 61 S CA 0.666 58.906 58.200 0.067 0.000 0.949 61 S CB -0.707 62.509 63.200 0.028 0.000 0.766 61 S HN 0.574 nan 8.310 nan 0.000 0.517 62 R N 0.048 120.549 120.500 0.002 0.000 2.193 62 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 62 R C -0.267 175.886 176.300 -0.246 0.000 1.110 62 R CA 0.527 56.540 56.100 -0.144 0.000 0.988 62 R CB -0.744 29.416 30.300 -0.232 0.000 0.871 62 R HN 0.419 nan 8.270 nan 0.000 0.458 63 F N 2.561 122.474 119.950 -0.063 0.000 2.445 63 F HA 0.194 4.721 4.527 -0.000 0.000 0.359 63 F C 0.331 176.078 175.800 -0.090 0.000 1.101 63 F CA -0.125 57.824 58.000 -0.085 0.000 1.177 63 F CB 1.202 40.181 39.000 -0.035 0.000 1.110 63 F HN 0.084 nan 8.300 nan 0.000 0.522 64 S N 1.384 117.088 115.700 0.007 0.000 2.570 64 S HA 0.944 5.414 4.470 -0.000 0.000 0.286 64 S C -0.435 174.104 174.600 -0.102 0.000 1.099 64 S CA -0.992 57.184 58.200 -0.041 0.000 0.913 64 S CB 1.943 65.101 63.200 -0.071 0.000 1.085 64 S HN 0.844 nan 8.310 nan 0.000 0.480 65 G N -0.288 108.470 108.800 -0.071 0.000 2.620 65 G HA2 0.719 4.679 3.960 -0.000 0.000 0.301 65 G HA3 0.719 4.679 3.960 -0.000 0.000 0.301 65 G C -1.095 173.808 174.900 0.005 0.000 1.347 65 G CA -0.620 44.442 45.100 -0.063 0.000 0.971 65 G HN 0.824 nan 8.290 nan 0.000 0.488 66 S N -0.860 114.865 115.700 0.041 0.000 2.727 66 S HA 0.831 5.301 4.470 -0.000 0.000 0.278 66 S C -1.161 173.457 174.600 0.030 0.000 1.186 66 S CA -0.819 57.401 58.200 0.033 0.000 0.836 66 S CB 1.630 64.813 63.200 -0.029 0.000 1.186 66 S HN 1.135 nan 8.310 nan 0.000 0.499 67 R N -0.195 120.235 120.500 -0.118 0.000 2.698 67 R HA 0.797 5.137 4.340 -0.000 0.000 0.275 67 R C -1.565 174.565 176.300 -0.284 0.000 1.001 67 R CA -0.713 55.157 56.100 -0.384 0.000 0.896 67 R CB 1.571 31.338 30.300 -0.887 0.000 1.218 67 R HN 0.356 nan 8.270 nan 0.000 0.462 68 S N 1.507 117.037 115.700 -0.284 0.000 2.542 68 S HA 0.492 4.962 4.470 -0.000 0.000 0.245 68 S C 0.595 175.085 174.600 -0.183 0.000 1.325 68 S CA 0.440 58.534 58.200 -0.177 0.000 1.176 68 S CB 0.458 63.596 63.200 -0.104 0.000 1.045 68 S HN 1.131 nan 8.310 nan 0.000 0.481 69 G N 3.737 112.424 108.800 -0.189 0.000 2.634 69 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.318 69 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.318 69 G C 1.290 176.081 174.900 -0.182 0.000 1.207 69 G CA 1.478 46.492 45.100 -0.143 0.000 0.987 69 G HN 1.354 nan 8.290 nan 0.000 0.547 70 T N -1.296 113.216 114.554 -0.071 0.000 2.915 70 T HA 0.115 4.465 4.350 -0.000 0.000 0.269 70 T C 0.740 175.467 174.700 0.044 0.000 1.071 70 T CA 1.819 63.931 62.100 0.020 0.000 1.132 70 T CB -0.103 68.797 68.868 0.053 0.000 0.878 70 T HN 0.478 nan 8.240 nan 0.000 0.479 71 D N 1.405 121.775 120.400 -0.049 0.000 2.317 71 D HA 0.390 5.030 4.640 -0.000 0.000 0.252 71 D C -0.989 175.245 176.300 -0.110 0.000 1.174 71 D CA -0.197 53.813 54.000 0.017 0.000 0.866 71 D CB 0.569 41.376 40.800 0.011 0.000 1.127 71 D HN 0.280 nan 8.370 nan 0.000 0.467 72 F N 0.783 120.822 119.950 0.149 0.000 2.443 72 F HA 0.333 4.860 4.527 -0.000 0.000 0.335 72 F C 1.018 177.017 175.800 0.333 0.000 1.104 72 F CA -0.676 57.465 58.000 0.235 0.000 1.013 72 F CB 1.809 40.973 39.000 0.273 0.000 1.136 72 F HN 0.032 nan 8.300 nan 0.000 0.470 73 T N 1.319 116.078 114.554 0.341 0.000 2.876 73 T HA 0.694 5.044 4.350 -0.000 0.000 0.289 73 T C -1.312 173.175 174.700 -0.356 0.000 1.014 73 T CA -0.828 61.297 62.100 0.041 0.000 0.986 73 T CB 1.762 70.603 68.868 -0.045 0.000 1.021 73 T HN 0.505 nan 8.240 nan 0.000 0.458 74 L N 2.193 122.853 121.223 -0.939 0.000 2.296 74 L HA 0.732 5.071 4.340 -0.000 0.000 0.286 74 L C -0.551 175.986 176.870 -0.555 0.000 1.023 74 L CA 0.128 54.340 54.840 -1.048 0.000 0.812 74 L CB 1.721 42.790 42.059 -1.650 0.000 1.223 74 L HN 0.942 nan 8.230 nan 0.000 0.421 75 T N 6.361 120.686 114.554 -0.381 0.000 2.824 75 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 75 T C -0.273 174.230 174.700 -0.328 0.000 0.993 75 T CA -0.136 61.782 62.100 -0.303 0.000 0.967 75 T CB 0.981 69.720 68.868 -0.216 0.000 0.960 75 T HN 0.435 nan 8.240 nan 0.000 0.441 76 I N 2.988 123.319 120.570 -0.399 0.000 2.330 76 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 76 I C 1.606 177.507 176.117 -0.360 0.000 1.025 76 I CA -0.552 60.430 61.300 -0.531 0.000 1.197 76 I CB 1.401 38.983 38.000 -0.697 0.000 1.358 76 I HN 0.748 nan 8.210 nan 0.000 0.467 77 S N 2.618 118.138 115.700 -0.299 0.000 2.399 77 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 77 S C 0.958 175.451 174.600 -0.178 0.000 1.022 77 S CA 0.394 58.474 58.200 -0.199 0.000 0.983 77 S CB 0.026 63.134 63.200 -0.153 0.000 0.803 77 S HN 0.566 nan 8.310 nan 0.000 0.480 78 S N 0.680 116.253 115.700 -0.212 0.000 2.721 78 S HA 0.519 4.988 4.470 -0.000 0.000 0.264 78 S C -0.953 173.519 174.600 -0.214 0.000 1.161 78 S CA -0.834 57.266 58.200 -0.167 0.000 1.113 78 S CB 0.662 63.793 63.200 -0.115 0.000 1.079 78 S HN 0.400 nan 8.310 nan 0.000 0.479 79 L N 5.007 126.100 121.223 -0.216 0.000 2.453 79 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 79 L C -0.004 176.751 176.870 -0.192 0.000 1.182 79 L CA 1.030 55.699 54.840 -0.284 0.000 0.858 79 L CB 0.586 42.458 42.059 -0.313 0.000 1.120 79 L HN 0.606 nan 8.230 nan 0.000 0.474 80 Q N 5.485 125.165 119.800 -0.201 0.000 2.378 80 Q HA 0.436 4.776 4.340 -0.000 0.000 0.276 80 Q C -1.926 174.088 176.000 0.024 0.000 1.083 80 Q CA -1.925 53.849 55.803 -0.049 0.000 0.856 80 Q CB 0.971 29.699 28.738 -0.018 0.000 1.383 80 Q HN 0.359 nan 8.270 nan 0.000 0.458 81 P HA -0.147 nan 4.420 nan 0.000 0.220 81 P C 0.830 178.317 177.300 0.311 0.000 1.148 81 P CA 1.228 64.531 63.100 0.338 0.000 0.803 81 P CB 0.360 32.173 31.700 0.188 0.000 0.782 82 E N -0.666 119.638 120.200 0.172 0.000 2.481 82 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 82 E C 0.467 177.162 176.600 0.157 0.000 1.047 82 E CA 0.793 57.286 56.400 0.155 0.000 0.867 82 E CB -0.733 29.040 29.700 0.122 0.000 0.858 82 E HN 0.244 nan 8.360 nan 0.000 0.513 83 D N 0.563 121.014 120.400 0.085 0.000 2.347 83 D HA 0.022 4.662 4.640 -0.000 0.000 0.213 83 D C -0.247 176.074 176.300 0.035 0.000 0.985 83 D CA 0.168 54.227 54.000 0.099 0.000 0.879 83 D CB -0.293 40.459 40.800 -0.081 0.000 0.919 83 D HN 0.122 nan 8.370 nan 0.000 0.526 84 F N 1.320 121.374 119.950 0.174 0.000 2.494 84 F HA 0.401 4.927 4.527 -0.000 0.000 0.369 84 F C 0.946 176.810 175.800 0.106 0.000 1.098 84 F CA -0.197 57.892 58.000 0.148 0.000 1.154 84 F CB 0.359 39.412 39.000 0.087 0.000 1.103 84 F HN -0.148 nan 8.300 nan 0.000 0.549 85 A N 1.811 124.772 122.820 0.236 0.000 2.410 85 A HA 0.686 5.006 4.320 -0.000 0.000 0.300 85 A C -0.944 176.619 177.584 -0.036 0.000 1.077 85 A CA -0.924 51.124 52.037 0.020 0.000 0.610 85 A CB 0.534 19.427 19.000 -0.179 0.000 1.371 85 A HN 0.322 nan 8.150 nan 0.000 0.510 86 T N 0.827 115.274 114.554 -0.178 0.000 2.829 86 T HA 0.651 5.001 4.350 -0.000 0.000 0.282 86 T C -1.379 173.062 174.700 -0.431 0.000 0.990 86 T CA 0.319 62.303 62.100 -0.194 0.000 1.028 86 T CB 0.376 69.143 68.868 -0.169 0.000 0.951 86 T HN 0.359 nan 8.240 nan 0.000 0.460 87 Y N 1.260 121.471 120.300 -0.148 0.000 2.429 87 Y HA 0.581 5.131 4.550 -0.000 0.000 0.342 87 Y C -0.702 175.119 175.900 -0.131 0.000 1.004 87 Y CA -1.027 57.083 58.100 0.017 0.000 1.075 87 Y CB 1.445 40.005 38.460 0.165 0.000 1.214 87 Y HN 0.574 nan 8.280 nan 0.000 0.455 88 Y N 1.239 121.830 120.300 0.485 0.000 2.425 88 Y HA 0.518 5.068 4.550 -0.000 0.000 0.344 88 Y C -0.012 176.070 175.900 0.303 0.000 0.969 88 Y CA -1.517 56.811 58.100 0.379 0.000 1.052 88 Y CB 1.396 40.039 38.460 0.304 0.000 1.215 88 Y HN 0.778 nan 8.280 nan 0.000 0.451 89 c N 1.752 120.380 118.600 0.046 0.000 2.398 89 c HA 0.778 5.348 4.570 -0.000 0.000 0.364 89 c C -0.399 173.592 174.090 -0.164 0.000 1.219 89 c CA -0.585 55.355 56.329 -0.648 0.000 2.312 89 c CB 1.030 42.745 42.510 -1.324 0.000 2.428 89 c HN 0.926 nan 8.230 nan 0.000 0.564 90 Q N 1.552 121.148 119.800 -0.340 0.000 2.323 90 Q HA 0.476 4.816 4.340 -0.000 0.000 0.271 90 Q C -1.387 174.381 176.000 -0.387 0.000 1.048 90 Q CA -0.148 55.426 55.803 -0.381 0.000 0.792 90 Q CB 1.836 30.419 28.738 -0.259 0.000 1.280 90 Q HN 0.957 nan 8.270 nan 0.000 0.441 91 Q N 3.084 122.669 119.800 -0.358 0.000 2.337 91 Q HA 0.283 4.623 4.340 -0.000 0.000 0.266 91 Q C -1.671 174.174 176.000 -0.257 0.000 1.023 91 Q CA -0.662 54.950 55.803 -0.317 0.000 0.829 91 Q CB 1.512 30.061 28.738 -0.315 0.000 1.306 91 Q HN 0.750 nan 8.270 nan 0.000 0.449 92 H N 3.059 121.895 119.070 -0.391 0.000 2.476 92 H HA 0.464 5.020 4.556 -0.000 0.000 0.328 92 H C 0.302 175.316 175.328 -0.523 0.000 1.073 92 H CA 1.039 56.713 56.048 -0.623 0.000 1.229 92 H CB 1.068 30.398 29.762 -0.720 0.000 1.432 92 H HN 1.008 nan 8.280 nan 0.000 0.477 93 G N 5.416 113.613 108.800 -1.005 0.000 2.569 93 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.259 93 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.259 93 G C -2.618 172.068 174.900 -0.356 0.000 1.263 93 G CA -0.259 44.445 45.100 -0.661 0.000 0.928 93 G HN 0.607 nan 8.290 nan 0.000 0.572 94 P HA 0.533 nan 4.420 nan 0.000 0.276 94 P C 0.623 177.736 177.300 -0.311 0.000 1.261 94 P CA 0.571 63.418 63.100 -0.421 0.000 0.800 94 P CB 0.572 31.962 31.700 -0.517 0.000 1.066 95 F N -3.557 116.206 119.950 -0.312 0.000 2.548 95 F HA -0.278 4.249 4.527 -0.000 0.000 0.640 95 F C 0.269 175.723 175.800 -0.576 0.000 0.495 95 F CA 1.691 59.411 58.000 -0.465 0.000 0.893 95 F CB -2.195 36.438 39.000 -0.611 0.000 1.722 95 F HN 0.246 nan 8.300 nan 0.000 0.261 96 Y N -2.113 118.206 120.300 0.032 0.000 2.485 96 Y HA 0.448 4.998 4.550 -0.000 0.000 0.345 96 Y C -0.352 175.465 175.900 -0.139 0.000 0.998 96 Y CA -1.789 56.314 58.100 0.005 0.000 1.059 96 Y CB 0.560 39.029 38.460 0.016 0.000 1.234 96 Y HN 0.051 nan 8.280 nan 0.000 0.461 97 W N 5.133 126.426 121.300 -0.011 0.000 2.598 97 W HA 0.495 5.155 4.660 -0.000 0.000 0.396 97 W C -1.251 175.150 176.519 -0.197 0.000 1.142 97 W CA 0.307 57.558 57.345 -0.158 0.000 1.568 97 W CB -0.200 29.255 29.460 -0.009 0.000 1.637 97 W HN 0.291 nan 8.180 nan 0.000 0.417 98 L N 4.381 125.321 121.223 -0.471 0.000 2.424 98 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 98 L C -0.902 175.587 176.870 -0.636 0.000 0.995 98 L CA -1.200 53.461 54.840 -0.298 0.000 0.821 98 L CB 1.755 43.725 42.059 -0.148 0.000 1.383 98 L HN -0.103 nan 8.230 nan 0.000 0.410 99 F N -0.177 119.692 119.950 -0.136 0.000 2.467 99 F HA 0.576 5.103 4.527 -0.000 0.000 0.336 99 F C 0.096 175.747 175.800 -0.247 0.000 1.123 99 F CA -0.491 57.358 58.000 -0.252 0.000 0.964 99 F CB 2.354 41.203 39.000 -0.252 0.000 1.136 99 F HN 0.229 nan 8.300 nan 0.000 0.447 100 T N 3.860 118.314 114.554 -0.167 0.000 2.812 100 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 100 T C -0.833 173.726 174.700 -0.235 0.000 0.990 100 T CA -0.532 61.502 62.100 -0.109 0.000 0.960 100 T CB 0.688 69.515 68.868 -0.068 0.000 0.948 100 T HN 0.130 nan 8.240 nan 0.000 0.438 101 F N 1.228 121.190 119.950 0.020 0.000 2.425 101 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 101 F C 1.332 177.161 175.800 0.047 0.000 1.085 101 F CA -0.635 57.376 58.000 0.017 0.000 1.028 101 F CB 1.037 40.023 39.000 -0.024 0.000 1.177 101 F HN 0.709 nan 8.300 nan 0.000 0.487 102 G N 0.208 109.165 108.800 0.261 0.000 2.594 102 G HA2 0.226 4.186 3.960 -0.000 0.000 0.243 102 G HA3 0.226 4.186 3.960 -0.000 0.000 0.243 102 G C 0.347 175.449 174.900 0.335 0.000 1.229 102 G CA -0.423 44.819 45.100 0.237 0.000 0.843 102 G HN 0.531 nan 8.290 nan 0.000 0.578 103 Q N -0.308 119.640 119.800 0.247 0.000 2.435 103 Q HA 0.335 4.675 4.340 -0.000 0.000 0.207 103 Q C 1.405 177.563 176.000 0.264 0.000 0.956 103 Q CA 0.693 56.641 55.803 0.243 0.000 0.917 103 Q CB -0.276 28.556 28.738 0.157 0.000 0.997 103 Q HN 2.009 nan 8.270 nan 0.000 0.497 104 G N -1.004 107.913 108.800 0.194 0.000 2.570 104 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 104 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 104 G C -0.511 174.389 174.900 -0.001 0.000 1.257 104 G CA -0.539 44.503 45.100 -0.096 0.000 0.846 104 G HN 0.196 nan 8.290 nan 0.000 0.627 105 T N 1.017 115.557 114.554 -0.023 0.000 2.949 105 T HA 0.487 4.837 4.350 -0.000 0.000 0.300 105 T C -0.024 174.733 174.700 0.096 0.000 0.988 105 T CA -0.626 61.523 62.100 0.082 0.000 0.993 105 T CB 1.603 70.560 68.868 0.148 0.000 0.984 105 T HN 0.658 nan 8.240 nan 0.000 0.442 106 K N 3.414 123.869 120.400 0.091 0.000 2.284 106 K HA 0.434 4.754 4.320 -0.000 0.000 0.287 106 K C -0.540 176.173 176.600 0.189 0.000 1.081 106 K CA -0.429 55.934 56.287 0.126 0.000 0.910 106 K CB 0.406 32.970 32.500 0.107 0.000 1.088 106 K HN 0.351 nan 8.250 nan 0.000 0.478 107 V N 5.317 125.389 119.914 0.263 0.000 2.353 107 V HA 0.164 4.284 4.120 -0.000 0.000 0.264 107 V C -0.052 176.306 176.094 0.439 0.000 1.049 107 V CA -0.408 62.080 62.300 0.312 0.000 0.896 107 V CB 0.713 32.707 31.823 0.286 0.000 1.025 107 V HN 0.778 nan 8.190 nan 0.000 0.475 108 E N 3.263 123.688 120.200 0.375 0.000 2.222 108 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 108 E C -0.643 176.045 176.600 0.146 0.000 0.963 108 E CA -1.005 55.563 56.400 0.279 0.000 0.837 108 E CB 3.006 32.859 29.700 0.255 0.000 1.183 108 E HN 0.589 nan 8.360 nan 0.000 0.403 109 I N 1.777 122.165 120.570 -0.303 0.000 2.371 109 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 109 I C -0.143 175.837 176.117 -0.229 0.000 1.028 109 I CA -0.127 60.803 61.300 -0.617 0.000 1.345 109 I CB 0.256 37.595 38.000 -1.102 0.000 1.407 109 I HN 0.247 nan 8.210 nan 0.000 0.501 110 K N 8.127 128.462 120.400 -0.108 0.000 2.368 110 K HA 0.264 4.584 4.320 -0.000 0.000 0.282 110 K C -0.359 176.051 176.600 -0.315 0.000 1.035 110 K CA -0.219 56.024 56.287 -0.075 0.000 0.973 110 K CB 0.610 33.145 32.500 0.058 0.000 0.957 110 K HN 0.696 nan 8.250 nan 0.000 0.474 111 R N 0.339 120.445 120.500 -0.655 0.000 2.885 111 R HA 0.362 4.702 4.340 -0.000 0.000 0.260 111 R C -0.588 175.506 176.300 -0.343 0.000 1.107 111 R CA -0.952 54.825 56.100 -0.539 0.000 0.978 111 R CB 0.423 30.336 30.300 -0.645 0.000 1.227 111 R HN 0.535 nan 8.270 nan 0.000 0.473 112 T N -1.064 113.393 114.554 -0.163 0.000 2.813 112 T HA 0.230 4.580 4.350 -0.000 0.000 0.297 112 T C 0.621 175.394 174.700 0.122 0.000 1.036 112 T CA -0.747 61.353 62.100 0.001 0.000 1.044 112 T CB 0.850 69.721 68.868 0.006 0.000 0.993 112 T HN 0.300 nan 8.240 nan 0.000 0.535 113 V N 1.686 121.725 119.914 0.209 0.000 2.763 113 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 113 V C 0.745 176.981 176.094 0.237 0.000 1.059 113 V CA 0.207 62.687 62.300 0.299 0.000 1.138 113 V CB 0.112 32.065 31.823 0.217 0.000 0.940 113 V HN 1.264 nan 8.190 nan 0.000 0.489 114 A N 4.304 127.306 122.820 0.303 0.000 2.398 114 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 114 A C -0.109 177.571 177.584 0.160 0.000 1.041 114 A CA -0.220 51.934 52.037 0.195 0.000 0.711 114 A CB 1.385 20.479 19.000 0.157 0.000 1.240 114 A HN 1.317 nan 8.150 nan 0.000 0.420 115 A N 3.772 126.642 122.820 0.083 0.000 2.407 115 A HA 0.692 5.012 4.320 -0.000 0.000 0.248 115 A C -2.315 175.240 177.584 -0.048 0.000 1.082 115 A CA -1.219 50.804 52.037 -0.022 0.000 0.785 115 A CB -0.317 18.686 19.000 0.005 0.000 1.020 115 A HN 0.580 nan 8.150 nan 0.000 0.489 116 P HA 0.204 nan 4.420 nan 0.000 0.279 116 P C -0.575 176.694 177.300 -0.053 0.000 1.239 116 P CA -0.156 62.930 63.100 -0.023 0.000 0.789 116 P CB 0.994 32.584 31.700 -0.183 0.000 0.933 117 S N 1.302 117.005 115.700 0.005 0.000 2.523 117 S HA 0.314 4.784 4.470 -0.000 0.000 0.275 117 S C 0.297 174.734 174.600 -0.272 0.000 1.281 117 S CA -0.547 57.562 58.200 -0.151 0.000 1.050 117 S CB 0.428 63.610 63.200 -0.029 0.000 0.937 117 S HN 0.226 nan 8.310 nan 0.000 0.492 118 V N 4.032 123.624 119.914 -0.537 0.000 2.513 118 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 118 V C -0.885 174.772 176.094 -0.729 0.000 1.035 118 V CA -0.616 61.438 62.300 -0.411 0.000 0.889 118 V CB 0.790 32.454 31.823 -0.265 0.000 0.988 118 V HN 0.784 nan 8.190 nan 0.000 0.440 119 F N 3.921 123.805 119.950 -0.111 0.000 2.578 119 F HA 0.652 5.179 4.527 -0.000 0.000 0.311 119 F C -0.293 175.313 175.800 -0.323 0.000 1.094 119 F CA -0.554 57.293 58.000 -0.256 0.000 0.923 119 F CB 1.955 40.759 39.000 -0.328 0.000 1.230 119 F HN 0.302 nan 8.300 nan 0.000 0.450 120 I N 2.601 123.048 120.570 -0.206 0.000 2.474 120 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 120 I C -1.686 174.277 176.117 -0.257 0.000 1.005 120 I CA -0.749 60.511 61.300 -0.066 0.000 1.113 120 I CB 1.393 39.497 38.000 0.173 0.000 1.289 120 I HN 0.448 nan 8.210 nan 0.000 0.436 121 F N 7.676 127.766 119.950 0.233 0.000 2.496 121 F HA 0.495 5.022 4.527 -0.000 0.000 0.341 121 F C -2.198 173.593 175.800 -0.016 0.000 1.134 121 F CA -2.304 55.739 58.000 0.072 0.000 0.968 121 F CB 1.060 40.098 39.000 0.062 0.000 1.205 121 F HN 0.253 nan 8.300 nan 0.000 0.436 122 P HA 0.149 nan 4.420 nan 0.000 0.271 122 P C -2.534 174.655 177.300 -0.185 0.000 1.244 122 P CA -1.153 61.685 63.100 -0.437 0.000 0.793 122 P CB -0.187 30.969 31.700 -0.907 0.000 0.984 123 P HA 0.035 nan 4.420 nan 0.000 0.271 123 P C -0.194 176.998 177.300 -0.180 0.000 1.218 123 P CA 0.037 62.980 63.100 -0.263 0.000 0.780 123 P CB 0.188 31.605 31.700 -0.473 0.000 0.901 124 S N 0.903 116.524 115.700 -0.131 0.000 2.584 124 S HA 0.061 4.531 4.470 -0.000 0.000 0.270 124 S C 0.833 175.386 174.600 -0.077 0.000 1.346 124 S CA -0.389 57.757 58.200 -0.090 0.000 1.018 124 S CB 0.371 63.523 63.200 -0.079 0.000 0.899 124 S HN 0.414 nan 8.310 nan 0.000 0.542 125 D N 1.119 121.491 120.400 -0.047 0.000 2.312 125 D HA -0.060 4.580 4.640 -0.000 0.000 0.211 125 D C 2.043 178.326 176.300 -0.029 0.000 0.964 125 D CA 1.318 55.303 54.000 -0.026 0.000 0.877 125 D CB -0.180 40.615 40.800 -0.009 0.000 0.924 125 D HN 0.734 nan 8.370 nan 0.000 0.515 126 S N 0.432 116.109 115.700 -0.037 0.000 2.387 126 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 126 S C 1.980 176.554 174.600 -0.044 0.000 1.026 126 S CA 0.586 58.764 58.200 -0.036 0.000 0.972 126 S CB -0.239 62.938 63.200 -0.038 0.000 0.814 126 S HN 0.202 nan 8.310 nan 0.000 0.477 127 Q N 1.094 120.857 119.800 -0.062 0.000 2.016 127 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 127 Q C 2.227 178.187 176.000 -0.067 0.000 0.978 127 Q CA 1.364 57.124 55.803 -0.072 0.000 0.833 127 Q CB -0.346 28.331 28.738 -0.101 0.000 0.895 127 Q HN 0.594 nan 8.270 nan 0.000 0.427 128 L N 0.728 121.907 121.223 -0.073 0.000 2.081 128 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 128 L C 2.928 179.789 176.870 -0.016 0.000 1.080 128 L CA 1.888 56.700 54.840 -0.046 0.000 0.754 128 L CB -0.822 41.223 42.059 -0.023 0.000 0.893 128 L HN 0.252 nan 8.230 nan 0.000 0.433 129 K N 0.012 120.403 120.400 -0.016 0.000 2.147 129 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 129 K C 1.693 178.287 176.600 -0.010 0.000 1.049 129 K CA 1.497 57.779 56.287 -0.008 0.000 0.936 129 K CB -0.933 31.562 32.500 -0.009 0.000 0.722 129 K HN 0.551 nan 8.250 nan 0.000 0.446 130 S N -1.204 114.485 115.700 -0.019 0.000 2.577 130 S HA 0.467 4.937 4.470 -0.000 0.000 0.239 130 S C 1.423 176.011 174.600 -0.019 0.000 1.236 130 S CA 0.332 58.522 58.200 -0.018 0.000 1.233 130 S CB -0.422 62.764 63.200 -0.023 0.000 0.908 130 S HN 1.454 nan 8.310 nan 0.000 0.493 131 G N 0.639 109.432 108.800 -0.012 0.000 2.304 131 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 131 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 131 G C 0.231 175.125 174.900 -0.011 0.000 1.014 131 G CA 0.348 45.444 45.100 -0.006 0.000 0.619 131 G HN 0.810 nan 8.290 nan 0.000 0.525 132 T N 0.011 114.545 114.554 -0.033 0.000 2.916 132 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 132 T C -0.385 174.252 174.700 -0.106 0.000 1.055 132 T CA 0.292 62.361 62.100 -0.051 0.000 1.009 132 T CB 2.158 70.995 68.868 -0.051 0.000 1.118 132 T HN 1.519 nan 8.240 nan 0.000 0.497 133 A N 1.532 124.265 122.820 -0.144 0.000 2.340 133 A HA 0.707 5.027 4.320 -0.000 0.000 0.297 133 A C -0.295 177.137 177.584 -0.253 0.000 1.195 133 A CA -0.662 51.194 52.037 -0.302 0.000 0.769 133 A CB 0.823 19.533 19.000 -0.483 0.000 1.163 133 A HN 0.622 nan 8.150 nan 0.000 0.472 134 S N 1.114 116.675 115.700 -0.232 0.000 2.437 134 S HA 0.556 5.026 4.470 -0.000 0.000 0.305 134 S C -0.268 174.236 174.600 -0.160 0.000 1.109 134 S CA -0.478 57.618 58.200 -0.173 0.000 1.099 134 S CB 1.401 64.536 63.200 -0.109 0.000 1.004 134 S HN 0.602 nan 8.310 nan 0.000 0.475 135 V N 4.034 123.861 119.914 -0.146 0.000 2.357 135 V HA 0.424 4.544 4.120 -0.000 0.000 0.284 135 V C -0.263 175.929 176.094 0.164 0.000 1.018 135 V CA -0.709 61.603 62.300 0.020 0.000 0.841 135 V CB 1.286 33.104 31.823 -0.007 0.000 0.991 135 V HN 0.653 nan 8.190 nan 0.000 0.437 136 V N 4.091 124.224 119.914 0.365 0.000 2.435 136 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 136 V C 0.003 176.470 176.094 0.621 0.000 1.030 136 V CA -0.432 62.144 62.300 0.461 0.000 0.881 136 V CB 1.664 33.691 31.823 0.340 0.000 0.983 136 V HN 1.010 nan 8.190 nan 0.000 0.445 137 c N 7.384 126.341 118.600 0.596 0.000 2.319 137 c HA 0.763 5.333 4.570 -0.000 0.000 0.323 137 c C -0.502 173.770 174.090 0.303 0.000 1.277 137 c CA -0.658 55.879 56.329 0.346 0.000 1.517 137 c CB 0.268 42.819 42.510 0.068 0.000 2.206 137 c HN 0.843 nan 8.230 nan 0.000 0.486 138 L N 7.223 128.626 121.223 0.300 0.000 2.287 138 L HA 0.725 5.065 4.340 -0.000 0.000 0.287 138 L C -1.143 175.894 176.870 0.278 0.000 1.022 138 L CA -0.083 54.959 54.840 0.338 0.000 0.814 138 L CB 1.157 43.495 42.059 0.465 0.000 1.217 138 L HN 0.588 nan 8.230 nan 0.000 0.420 139 L N 5.320 126.693 121.223 0.250 0.000 2.262 139 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 139 L C -0.260 176.864 176.870 0.422 0.000 1.035 139 L CA 0.024 54.996 54.840 0.221 0.000 0.820 139 L CB 0.861 42.937 42.059 0.028 0.000 1.204 139 L HN 0.617 nan 8.230 nan 0.000 0.424 140 N N 2.662 121.591 118.700 0.382 0.000 2.392 140 N HA 0.378 5.118 4.740 -0.000 0.000 0.283 140 N C -0.807 174.878 175.510 0.292 0.000 1.003 140 N CA -0.344 52.916 53.050 0.350 0.000 0.892 140 N CB 0.581 39.311 38.487 0.404 0.000 1.193 140 N HN 0.418 nan 8.380 nan 0.000 0.487 141 N N 1.479 120.280 118.700 0.169 0.000 2.663 141 N HA -0.196 4.544 4.740 -0.000 0.000 0.263 141 N C -1.625 173.955 175.510 0.117 0.000 1.109 141 N CA 0.887 53.972 53.050 0.059 0.000 0.701 141 N CB -1.462 37.066 38.487 0.068 0.000 0.879 141 N HN 0.485 nan 8.380 nan 0.000 0.550 142 F N -1.397 118.592 119.950 0.065 0.000 2.598 142 F HA 0.855 5.381 4.527 -0.000 0.000 0.327 142 F C -0.556 175.403 175.800 0.265 0.000 1.057 142 F CA -1.377 56.636 58.000 0.022 0.000 0.957 142 F CB 1.526 40.361 39.000 -0.276 0.000 1.278 142 F HN 0.056 nan 8.300 nan 0.000 0.484 143 Y N 1.876 122.408 120.300 0.387 0.000 2.436 143 Y HA 0.552 5.102 4.550 -0.000 0.000 0.327 143 Y C -3.027 173.180 175.900 0.512 0.000 1.138 143 Y CA -2.250 56.103 58.100 0.422 0.000 1.042 143 Y CB 2.518 41.090 38.460 0.187 0.000 1.302 143 Y HN 0.476 nan 8.280 nan 0.000 0.439 144 P HA 0.286 nan 4.420 nan 0.000 0.279 144 P C 0.214 177.563 177.300 0.082 0.000 1.282 144 P CA -0.194 62.535 63.100 -0.618 0.000 0.788 144 P CB 0.980 32.339 31.700 -0.568 0.000 1.139 145 R N -0.539 119.857 120.500 -0.173 0.000 2.127 145 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 145 R C 0.058 176.413 176.300 0.092 0.000 1.134 145 R CA 1.292 57.243 56.100 -0.248 0.000 0.975 145 R CB -0.370 29.532 30.300 -0.663 0.000 0.865 145 R HN 0.493 nan 8.270 nan 0.000 0.447 146 E N 0.101 120.286 120.200 -0.026 0.000 2.351 146 E HA 0.260 4.610 4.350 -0.000 0.000 0.266 146 E C -0.947 175.614 176.600 -0.066 0.000 1.031 146 E CA 0.335 56.700 56.400 -0.059 0.000 0.911 146 E CB 1.501 31.129 29.700 -0.120 0.000 0.986 146 E HN 0.368 nan 8.360 nan 0.000 0.446 147 A N 3.451 126.241 122.820 -0.050 0.000 2.594 147 A HA 0.716 5.036 4.320 -0.000 0.000 0.291 147 A C -1.163 176.370 177.584 -0.084 0.000 1.105 147 A CA -0.869 51.112 52.037 -0.092 0.000 0.694 147 A CB 1.621 20.468 19.000 -0.256 0.000 1.291 147 A HN 0.418 nan 8.150 nan 0.000 0.410 148 K N 0.865 121.210 120.400 -0.091 0.000 2.426 148 K HA 0.662 4.982 4.320 -0.000 0.000 0.254 148 K C -1.824 174.724 176.600 -0.086 0.000 0.936 148 K CA -0.420 55.826 56.287 -0.068 0.000 0.801 148 K CB 1.880 34.344 32.500 -0.060 0.000 1.139 148 K HN 0.525 nan 8.250 nan 0.000 0.424 149 V N 3.901 123.776 119.914 -0.064 0.000 2.540 149 V HA 0.408 4.528 4.120 -0.000 0.000 0.302 149 V C -0.756 175.296 176.094 -0.071 0.000 1.035 149 V CA -0.838 61.401 62.300 -0.102 0.000 0.873 149 V CB 1.599 33.376 31.823 -0.077 0.000 0.992 149 V HN 0.787 nan 8.190 nan 0.000 0.428 150 Q N 2.636 122.348 119.800 -0.148 0.000 2.337 150 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 150 Q C -1.686 174.219 176.000 -0.159 0.000 1.043 150 Q CA -0.514 55.248 55.803 -0.067 0.000 0.794 150 Q CB 2.976 31.681 28.738 -0.054 0.000 1.281 150 Q HN 0.730 nan 8.270 nan 0.000 0.446 151 W N 1.681 122.978 121.300 -0.006 0.000 2.449 151 W HA 0.458 5.118 4.660 -0.000 0.000 0.331 151 W C -0.065 176.431 176.519 -0.038 0.000 1.119 151 W CA -0.341 57.002 57.345 -0.003 0.000 1.240 151 W CB 1.290 30.767 29.460 0.027 0.000 1.251 151 W HN 0.228 nan 8.180 nan 0.000 0.576 152 K N 1.938 122.458 120.400 0.200 0.000 2.541 152 K HA 0.480 4.800 4.320 -0.000 0.000 0.250 152 K C -1.591 174.978 176.600 -0.052 0.000 0.950 152 K CA -0.829 55.477 56.287 0.031 0.000 0.805 152 K CB 2.210 34.683 32.500 -0.044 0.000 1.166 152 K HN 0.139 nan 8.250 nan 0.000 0.430 153 V N 3.532 123.333 119.914 -0.187 0.000 2.304 153 V HA 0.133 4.253 4.120 -0.000 0.000 0.278 153 V C -0.383 175.431 176.094 -0.468 0.000 1.018 153 V CA -0.624 61.388 62.300 -0.479 0.000 0.814 153 V CB 0.950 32.449 31.823 -0.540 0.000 1.021 153 V HN 0.874 nan 8.190 nan 0.000 0.440 154 D N 4.174 124.346 120.400 -0.379 0.000 2.699 154 D HA -0.249 4.391 4.640 -0.000 0.000 0.239 154 D C 1.094 177.309 176.300 -0.140 0.000 1.136 154 D CA 1.778 55.655 54.000 -0.204 0.000 0.668 154 D CB -1.367 39.377 40.800 -0.094 0.000 1.060 154 D HN 1.334 nan 8.370 nan 0.000 0.429 155 N N -2.868 115.751 118.700 -0.136 0.000 2.909 155 N HA -0.193 4.547 4.740 -0.000 0.000 0.242 155 N C 0.415 175.877 175.510 -0.079 0.000 0.975 155 N CA 1.978 54.973 53.050 -0.092 0.000 0.921 155 N CB -1.685 36.762 38.487 -0.068 0.000 1.112 155 N HN 1.268 nan 8.380 nan 0.000 0.581 156 A N 0.187 122.944 122.820 -0.104 0.000 2.260 156 A HA 0.729 5.049 4.320 -0.000 0.000 0.312 156 A C 0.414 177.965 177.584 -0.055 0.000 1.321 156 A CA -0.215 51.774 52.037 -0.081 0.000 0.928 156 A CB 0.436 19.372 19.000 -0.106 0.000 1.158 156 A HN 1.697 nan 8.150 nan 0.000 0.542 157 L N 2.857 124.065 121.223 -0.026 0.000 2.584 157 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 157 L C 0.178 177.062 176.870 0.023 0.000 1.195 157 L CA 0.869 55.712 54.840 0.005 0.000 0.920 157 L CB 0.107 42.167 42.059 0.001 0.000 1.173 157 L HN 0.671 nan 8.230 nan 0.000 0.489 158 Q N 3.385 123.227 119.800 0.070 0.000 2.230 158 Q HA 0.431 4.771 4.340 -0.000 0.000 0.248 158 Q C -0.590 175.455 176.000 0.075 0.000 0.915 158 Q CA -0.241 55.606 55.803 0.073 0.000 0.900 158 Q CB 1.661 30.470 28.738 0.118 0.000 1.229 158 Q HN 0.719 nan 8.270 nan 0.000 0.439 159 S N -0.813 114.914 115.700 0.046 0.000 2.575 159 S HA 0.551 5.021 4.470 -0.000 0.000 0.278 159 S C 0.427 175.044 174.600 0.028 0.000 1.139 159 S CA 0.396 58.620 58.200 0.041 0.000 0.954 159 S CB 0.959 64.177 63.200 0.029 0.000 1.054 159 S HN 0.864 nan 8.310 nan 0.000 0.483 160 G N 3.991 112.810 108.800 0.031 0.000 2.189 160 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 160 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 160 G C 0.292 175.196 174.900 0.006 0.000 0.975 160 G CA 0.770 45.882 45.100 0.020 0.000 0.644 160 G HN 1.145 nan 8.290 nan 0.000 0.537 161 N N 0.109 118.804 118.700 -0.007 0.000 2.275 161 N HA 0.333 5.073 4.740 -0.000 0.000 0.236 161 N C 0.337 175.790 175.510 -0.096 0.000 1.154 161 N CA 0.687 53.711 53.050 -0.042 0.000 0.866 161 N CB 0.191 38.652 38.487 -0.044 0.000 1.093 161 N HN 0.873 nan 8.380 nan 0.000 0.515 162 S N -0.868 114.799 115.700 -0.056 0.000 2.599 162 S HA 0.573 5.043 4.470 -0.000 0.000 0.294 162 S C -0.809 173.801 174.600 0.018 0.000 1.094 162 S CA -0.777 57.386 58.200 -0.062 0.000 0.931 162 S CB 2.274 65.470 63.200 -0.006 0.000 1.093 162 S HN 0.135 nan 8.310 nan 0.000 0.488 163 Q N 0.635 120.457 119.800 0.038 0.000 2.323 163 Q HA 0.415 4.755 4.340 -0.000 0.000 0.271 163 Q C -1.199 174.861 176.000 0.100 0.000 1.048 163 Q CA -0.478 55.360 55.803 0.058 0.000 0.792 163 Q CB 2.595 31.353 28.738 0.033 0.000 1.280 163 Q HN 0.733 nan 8.270 nan 0.000 0.441 164 E N 0.922 121.182 120.200 0.101 0.000 2.214 164 E HA 0.549 4.899 4.350 -0.000 0.000 0.274 164 E C -0.934 175.724 176.600 0.096 0.000 0.977 164 E CA -0.506 55.964 56.400 0.117 0.000 0.827 164 E CB 2.135 31.904 29.700 0.114 0.000 1.130 164 E HN 0.301 nan 8.360 nan 0.000 0.394 165 S N 1.316 117.082 115.700 0.110 0.000 2.548 165 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 165 S C -1.365 173.307 174.600 0.119 0.000 1.129 165 S CA -0.644 57.614 58.200 0.096 0.000 0.931 165 S CB 1.288 64.537 63.200 0.083 0.000 1.068 165 S HN 0.233 nan 8.310 nan 0.000 0.480 166 V N 3.684 123.662 119.914 0.106 0.000 2.680 166 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 166 V C 0.597 176.758 176.094 0.111 0.000 1.052 166 V CA -0.761 61.613 62.300 0.123 0.000 0.908 166 V CB 1.920 33.801 31.823 0.097 0.000 1.001 166 V HN 1.027 nan 8.190 nan 0.000 0.431 167 T N 0.646 115.274 114.554 0.124 0.000 2.828 167 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 167 T C 0.030 174.831 174.700 0.168 0.000 1.019 167 T CA -0.645 61.521 62.100 0.110 0.000 1.031 167 T CB 0.979 69.890 68.868 0.072 0.000 1.001 167 T HN 0.568 nan 8.240 nan 0.000 0.531 168 E N 0.746 121.017 120.200 0.118 0.000 2.408 168 E HA 0.047 4.397 4.350 -0.000 0.000 0.259 168 E C 0.221 176.846 176.600 0.042 0.000 1.110 168 E CA -0.157 56.320 56.400 0.129 0.000 0.929 168 E CB 0.462 30.206 29.700 0.074 0.000 0.971 168 E HN 0.730 nan 8.360 nan 0.000 0.438 169 Q N 1.632 121.411 119.800 -0.035 0.000 2.239 169 Q HA -0.103 4.237 4.340 -0.000 0.000 0.286 169 Q C -0.655 175.202 176.000 -0.238 0.000 1.102 169 Q CA 0.212 55.781 55.803 -0.389 0.000 0.936 169 Q CB 0.253 28.771 28.738 -0.366 0.000 1.127 169 Q HN 0.282 nan 8.270 nan 0.000 0.380 170 D N 1.595 121.836 120.400 -0.265 0.000 2.533 170 D HA -0.081 4.559 4.640 -0.000 0.000 0.236 170 D C 0.908 177.120 176.300 -0.146 0.000 1.137 170 D CA 0.761 54.663 54.000 -0.162 0.000 0.867 170 D CB 0.857 41.566 40.800 -0.152 0.000 1.170 170 D HN 0.613 nan 8.370 nan 0.000 0.474 171 S N 1.958 117.603 115.700 -0.091 0.000 2.399 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 171 S C 1.831 176.385 174.600 -0.076 0.000 1.022 171 S CA 0.634 58.792 58.200 -0.069 0.000 0.983 171 S CB 0.050 63.232 63.200 -0.030 0.000 0.803 171 S HN 0.301 nan 8.310 nan 0.000 0.480 172 K N 1.440 121.796 120.400 -0.074 0.000 2.128 172 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 172 K C 1.476 178.024 176.600 -0.087 0.000 1.050 172 K CA 1.162 57.410 56.287 -0.065 0.000 0.966 172 K CB -0.539 31.933 32.500 -0.046 0.000 0.759 172 K HN 0.917 nan 8.250 nan 0.000 0.454 173 D N -1.708 118.628 120.400 -0.108 0.000 2.503 173 D HA 0.161 4.801 4.640 -0.000 0.000 0.218 173 D C -0.101 176.090 176.300 -0.182 0.000 1.183 173 D CA 0.312 54.239 54.000 -0.121 0.000 0.827 173 D CB 0.196 40.946 40.800 -0.084 0.000 1.034 173 D HN 0.017 nan 8.370 nan 0.000 0.510 174 S N -0.703 114.859 115.700 -0.231 0.000 3.380 174 S HA -0.183 4.287 4.470 -0.000 0.000 0.300 174 S C 0.608 174.982 174.600 -0.377 0.000 1.255 174 S CA 1.182 59.185 58.200 -0.329 0.000 0.963 174 S CB -2.540 60.437 63.200 -0.372 0.000 1.106 174 S HN 0.863 nan 8.310 nan 0.000 0.629 175 T N -1.170 113.192 114.554 -0.320 0.000 2.912 175 T HA 0.741 5.091 4.350 -0.000 0.000 0.280 175 T C -0.265 174.114 174.700 -0.534 0.000 0.989 175 T CA -0.604 61.312 62.100 -0.306 0.000 0.995 175 T CB 0.985 69.765 68.868 -0.147 0.000 1.077 175 T HN 0.175 nan 8.240 nan 0.000 0.531 176 Y N -0.664 119.390 120.300 -0.410 0.000 2.549 176 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 176 Y C 0.542 176.004 175.900 -0.730 0.000 1.053 176 Y CA -0.953 56.816 58.100 -0.551 0.000 1.105 176 Y CB 2.386 40.449 38.460 -0.662 0.000 1.258 176 Y HN 0.747 nan 8.280 nan 0.000 0.478 177 S N 1.665 117.265 115.700 -0.166 0.000 2.568 177 S HA 0.734 5.204 4.470 -0.000 0.000 0.293 177 S C -1.655 173.092 174.600 0.245 0.000 1.089 177 S CA -0.807 57.427 58.200 0.057 0.000 0.945 177 S CB 1.889 65.152 63.200 0.105 0.000 1.077 177 S HN 0.573 nan 8.310 nan 0.000 0.485 178 L N 2.184 123.668 121.223 0.434 0.000 2.431 178 L HA 0.725 5.065 4.340 -0.000 0.000 0.266 178 L C -0.848 176.183 176.870 0.268 0.000 0.978 178 L CA -0.294 54.756 54.840 0.351 0.000 0.822 178 L CB 1.963 44.272 42.059 0.417 0.000 1.310 178 L HN 0.789 nan 8.230 nan 0.000 0.409 179 S N 2.000 117.831 115.700 0.217 0.000 2.454 179 S HA 0.665 5.135 4.470 -0.000 0.000 0.306 179 S C -0.597 174.136 174.600 0.222 0.000 1.100 179 S CA -0.606 57.727 58.200 0.221 0.000 1.087 179 S CB 1.735 65.046 63.200 0.185 0.000 1.019 179 S HN 0.620 nan 8.310 nan 0.000 0.480 180 S N 2.190 118.063 115.700 0.288 0.000 2.498 180 S HA 0.627 5.097 4.470 -0.000 0.000 0.317 180 S C -0.852 174.021 174.600 0.454 0.000 1.090 180 S CA -0.463 57.958 58.200 0.369 0.000 1.089 180 S CB 0.743 64.221 63.200 0.463 0.000 0.997 180 S HN 0.793 nan 8.310 nan 0.000 0.470 181 T N 5.673 120.367 114.554 0.234 0.000 2.791 181 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 181 T C -0.686 173.903 174.700 -0.185 0.000 0.999 181 T CA -0.403 61.739 62.100 0.071 0.000 0.952 181 T CB 0.868 69.764 68.868 0.047 0.000 0.938 181 T HN 0.558 nan 8.240 nan 0.000 0.444 182 L N 4.489 125.372 121.223 -0.566 0.000 2.260 182 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 182 L C -0.074 176.568 176.870 -0.380 0.000 1.057 182 L CA 0.298 54.692 54.840 -0.743 0.000 0.811 182 L CB 0.560 41.707 42.059 -1.521 0.000 1.184 182 L HN 0.572 nan 8.230 nan 0.000 0.429 183 T N 6.519 120.936 114.554 -0.229 0.000 2.771 183 T HA 0.674 5.024 4.350 -0.000 0.000 0.281 183 T C -0.235 174.416 174.700 -0.081 0.000 0.982 183 T CA -0.381 61.638 62.100 -0.136 0.000 0.978 183 T CB 0.883 69.696 68.868 -0.092 0.000 0.930 183 T HN 0.435 nan 8.240 nan 0.000 0.447 184 L N 1.465 122.660 121.223 -0.048 0.000 2.303 184 L HA 0.667 5.007 4.340 -0.000 0.000 0.256 184 L C 0.536 177.422 176.870 0.028 0.000 1.034 184 L CA -1.337 53.519 54.840 0.026 0.000 0.832 184 L CB 2.032 44.163 42.059 0.121 0.000 1.403 184 L HN 0.684 nan 8.230 nan 0.000 0.419 185 S N -0.824 114.912 115.700 0.061 0.000 2.632 185 S HA 0.182 4.652 4.470 -0.000 0.000 0.267 185 S C 0.772 175.428 174.600 0.093 0.000 1.276 185 S CA -0.436 57.797 58.200 0.054 0.000 0.998 185 S CB 1.461 64.691 63.200 0.051 0.000 0.953 185 S HN 0.744 nan 8.310 nan 0.000 0.547 186 K N 0.906 121.349 120.400 0.071 0.000 2.044 186 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 186 K C 2.174 178.863 176.600 0.147 0.000 1.049 186 K CA 1.531 57.882 56.287 0.106 0.000 0.927 186 K CB -0.877 31.661 32.500 0.063 0.000 0.713 186 K HN 0.798 nan 8.250 nan 0.000 0.443 187 A N 0.947 123.826 122.820 0.099 0.000 1.969 187 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 187 A C 1.831 179.470 177.584 0.093 0.000 1.169 187 A CA 1.815 53.900 52.037 0.080 0.000 0.635 187 A CB -0.452 18.577 19.000 0.048 0.000 0.810 187 A HN 0.432 nan 8.150 nan 0.000 0.445 188 D N -1.895 118.581 120.400 0.128 0.000 2.183 188 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 188 D C 1.595 178.068 176.300 0.288 0.000 0.969 188 D CA 1.053 55.155 54.000 0.170 0.000 0.842 188 D CB -0.234 40.666 40.800 0.167 0.000 0.957 188 D HN 0.518 nan 8.370 nan 0.000 0.484 189 Y N 1.179 121.581 120.300 0.169 0.000 2.314 189 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 189 Y C 1.720 177.768 175.900 0.247 0.000 1.129 189 Y CA 1.347 59.587 58.100 0.232 0.000 1.201 189 Y CB 0.111 38.615 38.460 0.074 0.000 0.999 189 Y HN -0.092 nan 8.280 nan 0.000 0.541 190 E N -0.355 119.909 120.200 0.106 0.000 2.489 190 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 190 E C 2.116 178.696 176.600 -0.033 0.000 1.057 190 E CA 0.645 57.042 56.400 -0.005 0.000 0.866 190 E CB 0.115 29.851 29.700 0.059 0.000 0.916 190 E HN 0.486 nan 8.360 nan 0.000 0.500 191 K N 0.628 120.998 120.400 -0.049 0.000 2.103 191 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 191 K C 0.923 177.328 176.600 -0.324 0.000 1.052 191 K CA 1.106 57.269 56.287 -0.206 0.000 0.945 191 K CB -0.413 31.909 32.500 -0.296 0.000 0.722 191 K HN 0.151 nan 8.250 nan 0.000 0.443 192 H N -1.631 117.423 119.070 -0.026 0.000 2.630 192 H HA 0.443 4.999 4.556 -0.000 0.000 0.343 192 H C 0.536 175.791 175.328 -0.122 0.000 1.232 192 H CA -0.287 55.692 56.048 -0.114 0.000 1.294 192 H CB 2.173 31.802 29.762 -0.222 0.000 1.746 192 H HN 0.214 nan 8.280 nan 0.000 0.593 193 K N 0.127 120.488 120.400 -0.064 0.000 2.410 193 K HA 0.183 4.503 4.320 -0.000 0.000 0.204 193 K C -0.392 176.142 176.600 -0.110 0.000 1.268 193 K CA 0.198 56.467 56.287 -0.030 0.000 0.896 193 K CB 0.798 33.287 32.500 -0.017 0.000 1.401 193 K HN 0.203 nan 8.250 nan 0.000 0.479 194 V N 3.390 123.132 119.914 -0.286 0.000 2.334 194 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 194 V C -1.192 174.583 176.094 -0.531 0.000 1.040 194 V CA -0.512 61.613 62.300 -0.291 0.000 0.866 194 V CB 0.132 31.849 31.823 -0.178 0.000 1.019 194 V HN 0.148 nan 8.190 nan 0.000 0.468 195 Y N 3.221 123.261 120.300 -0.433 0.000 2.385 195 Y HA 0.692 5.242 4.550 -0.000 0.000 0.341 195 Y C 0.480 176.197 175.900 -0.306 0.000 0.965 195 Y CA -0.451 57.407 58.100 -0.402 0.000 1.180 195 Y CB 1.585 39.626 38.460 -0.699 0.000 1.139 195 Y HN 0.667 nan 8.280 nan 0.000 0.502 196 A N 2.764 125.573 122.820 -0.018 0.000 2.343 196 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 196 A C -0.677 176.758 177.584 -0.248 0.000 1.092 196 A CA -0.780 51.191 52.037 -0.110 0.000 0.751 196 A CB 0.180 19.109 19.000 -0.118 0.000 1.203 196 A HN 0.929 nan 8.150 nan 0.000 0.452 197 c N 1.520 119.809 118.600 -0.518 0.000 2.355 197 c HA 0.856 5.426 4.570 -0.000 0.000 0.332 197 c C -0.276 173.545 174.090 -0.449 0.000 1.255 197 c CA -0.629 55.195 56.329 -0.841 0.000 1.792 197 c CB 0.500 42.160 42.510 -1.417 0.000 2.300 197 c HN 0.948 nan 8.230 nan 0.000 0.515 198 E N 2.528 122.506 120.200 -0.371 0.000 2.199 198 E HA 0.651 5.001 4.350 -0.000 0.000 0.265 198 E C -1.506 174.968 176.600 -0.210 0.000 0.882 198 E CA -0.475 55.785 56.400 -0.233 0.000 0.759 198 E CB 1.940 31.539 29.700 -0.169 0.000 1.148 198 E HN 0.733 nan 8.360 nan 0.000 0.412 199 V N 3.654 123.462 119.914 -0.178 0.000 2.495 199 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 199 V C -0.350 175.675 176.094 -0.116 0.000 1.031 199 V CA -0.602 61.601 62.300 -0.161 0.000 0.871 199 V CB 1.921 33.633 31.823 -0.185 0.000 0.988 199 V HN 0.761 nan 8.190 nan 0.000 0.432 200 T N 4.337 118.833 114.554 -0.096 0.000 2.807 200 T HA 0.606 4.956 4.350 -0.000 0.000 0.279 200 T C -0.823 173.860 174.700 -0.028 0.000 0.993 200 T CA -0.426 61.637 62.100 -0.062 0.000 0.970 200 T CB 0.999 69.828 68.868 -0.065 0.000 0.950 200 T HN 0.780 nan 8.240 nan 0.000 0.441 201 H N 1.387 120.381 119.070 -0.126 0.000 3.046 201 H HA 0.221 4.777 4.556 -0.000 0.000 0.361 201 H C 0.382 175.670 175.328 -0.066 0.000 1.235 201 H CA -0.480 55.493 56.048 -0.125 0.000 1.146 201 H CB 2.201 31.855 29.762 -0.180 0.000 1.859 201 H HN 0.706 nan 8.280 nan 0.000 0.548 202 Q N 2.081 121.634 119.800 -0.411 0.000 2.297 202 Q HA -0.070 4.270 4.340 -0.000 0.000 0.208 202 Q C 1.147 177.166 176.000 0.032 0.000 0.981 202 Q CA 1.827 57.523 55.803 -0.178 0.000 0.876 202 Q CB -0.086 28.505 28.738 -0.245 0.000 0.921 202 Q HN 0.788 nan 8.270 nan 0.000 0.446 203 G N -0.204 108.758 108.800 0.269 0.000 3.042 203 G HA2 0.168 4.128 3.960 -0.000 0.000 0.212 203 G HA3 0.168 4.128 3.960 -0.000 0.000 0.212 203 G C 0.191 175.177 174.900 0.142 0.000 1.166 203 G CA -0.318 44.927 45.100 0.242 0.000 0.767 203 G HN 0.138 nan 8.290 nan 0.000 0.546 204 L N 1.805 123.100 121.223 0.122 0.000 2.272 204 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 204 L C 1.741 178.622 176.870 0.018 0.000 1.032 204 L CA -0.529 54.336 54.840 0.041 0.000 0.810 204 L CB 1.904 43.971 42.059 0.014 0.000 1.205 204 L HN 0.183 nan 8.230 nan 0.000 0.422 205 S N 0.698 116.402 115.700 0.007 0.000 2.447 205 S HA -0.036 4.434 4.470 -0.000 0.000 0.233 205 S C 0.685 175.278 174.600 -0.013 0.000 1.006 205 S CA 0.484 58.683 58.200 -0.002 0.000 0.957 205 S CB -0.113 63.086 63.200 -0.002 0.000 0.773 205 S HN 0.728 nan 8.310 nan 0.000 0.507 206 S N -0.271 115.417 115.700 -0.019 0.000 2.565 206 S HA 0.619 5.089 4.470 -0.000 0.000 0.269 206 S C -3.557 171.019 174.600 -0.039 0.000 1.153 206 S CA -1.541 56.642 58.200 -0.029 0.000 0.835 206 S CB 0.593 63.776 63.200 -0.029 0.000 1.122 206 S HN -0.003 nan 8.310 nan 0.000 0.462 207 P HA 0.182 nan 4.420 nan 0.000 0.260 207 P C -0.875 176.379 177.300 -0.076 0.000 1.185 207 P CA -0.080 62.981 63.100 -0.064 0.000 0.763 207 P CB 0.227 31.887 31.700 -0.066 0.000 0.776 208 V N 4.759 124.618 119.914 -0.093 0.000 2.465 208 V HA 0.244 4.363 4.120 -0.000 0.000 0.279 208 V C 0.493 176.509 176.094 -0.130 0.000 1.045 208 V CA 0.130 62.365 62.300 -0.108 0.000 0.938 208 V CB 1.337 33.087 31.823 -0.123 0.000 0.986 208 V HN 0.495 nan 8.190 nan 0.000 0.467 209 T N 5.743 120.224 114.554 -0.122 0.000 2.786 209 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 209 T C -0.361 174.262 174.700 -0.127 0.000 0.992 209 T CA -0.809 61.210 62.100 -0.134 0.000 0.954 209 T CB 0.963 69.765 68.868 -0.110 0.000 0.934 209 T HN 0.404 nan 8.240 nan 0.000 0.440 210 K N 2.145 122.456 120.400 -0.150 0.000 2.206 210 K HA 0.724 5.044 4.320 -0.000 0.000 0.264 210 K C -0.306 176.252 176.600 -0.069 0.000 0.967 210 K CA -0.532 55.688 56.287 -0.111 0.000 0.844 210 K CB 2.132 34.551 32.500 -0.136 0.000 1.099 210 K HN 0.602 nan 8.250 nan 0.000 0.441 211 S N 2.394 118.094 115.700 -0.000 0.000 2.651 211 S HA 0.843 5.313 4.470 -0.000 0.000 0.279 211 S C -1.732 172.974 174.600 0.176 0.000 1.148 211 S CA -0.750 57.461 58.200 0.019 0.000 0.837 211 S CB 0.766 63.943 63.200 -0.038 0.000 1.138 211 S HN 0.443 nan 8.310 nan 0.000 0.478 212 F N 0.591 120.619 119.950 0.129 0.000 2.678 212 F HA 0.708 5.235 4.527 -0.000 0.000 0.308 212 F C -1.305 174.603 175.800 0.180 0.000 1.118 212 F CA -1.058 57.025 58.000 0.139 0.000 0.959 212 F CB 0.531 39.621 39.000 0.151 0.000 1.305 212 F HN 0.408 nan 8.300 nan 0.000 0.443 213 N N 2.256 121.180 118.700 0.372 0.000 2.473 213 N HA 0.423 5.163 4.740 -0.000 0.000 0.291 213 N C -0.539 175.255 175.510 0.474 0.000 1.083 213 N CA -0.790 52.437 53.050 0.296 0.000 0.951 213 N CB 1.621 40.203 38.487 0.158 0.000 1.164 213 N HN 0.806 nan 8.380 nan 0.000 0.480 214 R N 0.000 120.737 120.500 0.395 0.000 2.786 214 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 214 R CA 0.000 56.298 56.100 0.330 0.000 0.921 214 R CB 0.000 30.373 30.300 0.122 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535