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 2dve_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE AKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 1.564 122.784 121.223 -0.005 0.000 2.341 2 L HA 0.427 4.766 4.340 -0.002 0.000 0.214 2 L C 1.437 178.325 176.870 0.030 0.000 1.115 2 L CA 0.972 55.817 54.840 0.009 0.000 0.820 2 L CB -0.451 41.623 42.059 0.025 0.000 0.944 2 L HN 0.867 nan 8.230 nan 0.000 0.452 3 G N 1.425 110.240 108.800 0.026 0.000 2.305 3 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.287 3 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.287 3 G C 0.233 175.155 174.900 0.037 0.000 1.036 3 G CA -0.083 45.033 45.100 0.027 0.000 0.887 3 G HN 0.244 nan 8.290 nan 0.000 0.505 4 L N -1.201 120.053 121.223 0.051 0.000 2.456 4 L HA 0.222 4.561 4.340 -0.002 0.000 0.272 4 L C 1.496 178.388 176.870 0.037 0.000 1.189 4 L CA 0.414 55.288 54.840 0.055 0.000 0.846 4 L CB 0.652 42.757 42.059 0.077 0.000 1.111 4 L HN 0.199 nan 8.230 nan 0.000 0.475 5 K N 0.405 120.822 120.400 0.028 0.000 2.373 5 K HA 0.103 4.422 4.320 -0.002 0.000 0.202 5 K C 0.437 177.049 176.600 0.020 0.000 1.025 5 K CA -0.159 56.141 56.287 0.022 0.000 1.115 5 K CB 0.385 32.895 32.500 0.017 0.000 0.858 5 K HN 0.751 nan 8.250 nan 0.000 0.525 6 T N -1.995 112.571 114.554 0.020 0.000 2.813 6 T HA 0.113 4.462 4.350 -0.002 0.000 0.297 6 T C 1.194 175.913 174.700 0.031 0.000 1.036 6 T CA -0.496 61.616 62.100 0.021 0.000 1.044 6 T CB 1.607 70.482 68.868 0.010 0.000 0.993 6 T HN -0.155 nan 8.240 nan 0.000 0.535 7 S N 0.345 116.069 115.700 0.040 0.000 2.387 7 S HA 0.179 4.648 4.470 -0.002 0.000 0.221 7 S C 1.652 176.287 174.600 0.059 0.000 1.041 7 S CA 0.301 58.529 58.200 0.046 0.000 0.959 7 S CB -0.298 62.930 63.200 0.048 0.000 0.843 7 S HN 0.701 nan 8.310 nan 0.000 0.488 8 I N 0.045 120.664 120.570 0.080 0.000 3.518 8 I HA 0.261 4.430 4.170 -0.002 0.000 0.260 8 I C -0.170 175.978 176.117 0.052 0.000 1.148 8 I CA 0.074 61.430 61.300 0.093 0.000 1.440 8 I CB 0.193 38.303 38.000 0.184 0.000 1.485 8 I HN 0.038 nan 8.210 nan 0.000 0.456 9 I N 2.707 123.298 120.570 0.035 0.000 2.494 9 I HA 0.123 4.292 4.170 -0.002 0.000 0.289 9 I C 0.992 177.101 176.117 -0.014 0.000 1.106 9 I CA 0.739 62.022 61.300 -0.028 0.000 1.369 9 I CB 0.110 38.065 38.000 -0.075 0.000 1.410 9 I HN 0.584 nan 8.210 nan 0.000 0.523 10 G N 5.226 114.032 108.800 0.010 0.000 2.184 10 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.206 10 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.206 10 G C 1.106 176.042 174.900 0.061 0.000 0.995 10 G CA -0.313 44.817 45.100 0.050 0.000 0.651 10 G HN 0.614 nan 8.290 nan 0.000 0.511 11 R N -0.311 120.216 120.500 0.046 0.000 2.127 11 R HA 0.027 4.366 4.340 -0.002 0.000 0.238 11 R C 1.109 177.439 176.300 0.051 0.000 1.134 11 R CA 1.111 57.239 56.100 0.046 0.000 0.975 11 R CB -0.004 30.320 30.300 0.040 0.000 0.865 11 R HN 0.343 nan 8.270 nan 0.000 0.447 12 R N -0.085 120.449 120.500 0.057 0.000 2.673 12 R HA 0.434 4.773 4.340 -0.002 0.000 0.281 12 R C -1.493 174.862 176.300 0.092 0.000 0.991 12 R CA -0.608 55.531 56.100 0.064 0.000 0.896 12 R CB 2.890 33.222 30.300 0.052 0.000 1.201 12 R HN -0.158 nan 8.270 nan 0.000 0.457 13 V N 4.508 124.481 119.914 0.098 0.000 2.577 13 V HA 0.478 4.597 4.120 -0.002 0.000 0.303 13 V C -0.394 175.757 176.094 0.096 0.000 1.042 13 V CA -0.678 61.699 62.300 0.129 0.000 0.872 13 V CB 2.186 34.099 31.823 0.149 0.000 0.998 13 V HN 0.623 nan 8.190 nan 0.000 0.423 14 I N 5.274 125.918 120.570 0.124 0.000 2.354 14 I HA 0.388 4.557 4.170 -0.002 0.000 0.286 14 I C -0.928 175.248 176.117 0.098 0.000 1.007 14 I CA -0.645 60.693 61.300 0.064 0.000 1.167 14 I CB 1.123 39.189 38.000 0.109 0.000 1.320 14 I HN 0.690 nan 8.210 nan 0.000 0.458 15 Y N 7.799 128.019 120.300 -0.133 0.000 2.361 15 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 15 Y C -1.577 174.197 175.900 -0.209 0.000 1.101 15 Y CA -0.712 57.339 58.100 -0.081 0.000 1.137 15 Y CB 0.994 39.374 38.460 -0.133 0.000 1.207 15 Y HN 0.301 nan 8.280 nan 0.000 0.463 16 F N 4.196 123.539 119.950 -1.012 0.000 2.540 16 F HA 0.358 4.884 4.527 -0.001 0.000 0.317 16 F C 0.956 176.147 175.800 -1.015 0.000 1.104 16 F CA -0.731 56.745 58.000 -0.874 0.000 0.913 16 F CB 2.326 41.041 39.000 -0.475 0.000 1.170 16 F HN 0.600 nan 8.300 nan 0.000 0.450 17 Q N 0.731 120.217 119.800 -0.525 0.000 2.119 17 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 17 Q C 0.047 176.008 176.000 -0.065 0.000 0.972 17 Q CA 1.315 56.992 55.803 -0.211 0.000 0.847 17 Q CB 0.423 29.129 28.738 -0.053 0.000 0.903 17 Q HN 0.672 nan 8.270 nan 0.000 0.433 18 E N -0.417 119.763 120.200 -0.033 0.000 2.343 18 E HA 0.568 4.917 4.350 -0.002 0.000 0.278 18 E C -1.862 174.716 176.600 -0.037 0.000 0.910 18 E CA -0.356 56.035 56.400 -0.014 0.000 0.757 18 E CB 1.779 31.477 29.700 -0.004 0.000 1.218 18 E HN 0.072 nan 8.360 nan 0.000 0.435 19 I N 2.002 122.500 120.570 -0.120 0.000 3.093 19 I HA 0.255 4.424 4.170 -0.002 0.000 0.308 19 I C 1.045 177.062 176.117 -0.167 0.000 1.303 19 I CA -0.330 60.822 61.300 -0.245 0.000 0.975 19 I CB 2.231 39.865 38.000 -0.610 0.000 1.286 19 I HN 0.838 nan 8.210 nan 0.000 0.459 20 T N 0.726 115.195 114.554 -0.141 0.000 2.698 20 T HA 0.031 4.380 4.350 -0.002 0.000 0.260 20 T C 0.659 175.305 174.700 -0.091 0.000 1.044 20 T CA 0.916 62.971 62.100 -0.076 0.000 1.149 20 T CB -0.179 68.673 68.868 -0.026 0.000 0.864 20 T HN 0.504 nan 8.240 nan 0.000 0.419 21 S N 0.145 115.779 115.700 -0.109 0.000 2.592 21 S HA 0.426 4.896 4.470 -0.002 0.000 0.275 21 S C 0.828 175.348 174.600 -0.134 0.000 1.169 21 S CA -0.005 58.119 58.200 -0.127 0.000 0.958 21 S CB 1.487 64.655 63.200 -0.054 0.000 1.095 21 S HN 0.544 nan 8.310 nan 0.000 0.471 22 T N 2.869 117.327 114.554 -0.160 0.000 2.867 22 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 22 T C 1.431 176.120 174.700 -0.019 0.000 1.057 22 T CA 1.580 63.610 62.100 -0.117 0.000 1.136 22 T CB -0.600 68.225 68.868 -0.072 0.000 0.874 22 T HN 0.531 nan 8.240 nan 0.000 0.466 23 N N 1.198 119.858 118.700 -0.066 0.000 2.106 23 N HA -0.048 4.691 4.740 -0.002 0.000 0.188 23 N C 2.075 177.607 175.510 0.038 0.000 1.029 23 N CA 1.141 54.173 53.050 -0.029 0.000 0.848 23 N CB -0.221 38.222 38.487 -0.073 0.000 1.007 23 N HN 0.378 nan 8.380 nan 0.000 0.423 24 E N -0.119 120.125 120.200 0.075 0.000 2.077 24 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 24 E C 1.781 178.417 176.600 0.061 0.000 0.989 24 E CA 0.609 57.060 56.400 0.086 0.000 0.800 24 E CB -0.508 29.259 29.700 0.111 0.000 0.746 24 E HN 0.393 nan 8.360 nan 0.000 0.452 25 F N 1.465 121.372 119.950 -0.073 0.000 2.134 25 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 25 F C 2.235 178.020 175.800 -0.025 0.000 1.097 25 F CA 1.524 59.484 58.000 -0.067 0.000 1.264 25 F CB -0.235 38.667 39.000 -0.163 0.000 1.001 25 F HN -0.009 nan 8.300 nan 0.000 0.479 26 A N 0.038 122.907 122.820 0.083 0.000 1.972 26 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 26 A C 2.213 179.748 177.584 -0.081 0.000 1.169 26 A CA 1.689 53.728 52.037 0.003 0.000 0.635 26 A CB -0.563 18.462 19.000 0.042 0.000 0.810 26 A HN 0.471 nan 8.150 nan 0.000 0.446 27 K N -0.741 119.621 120.400 -0.064 0.000 2.076 27 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 27 K C 1.939 178.489 176.600 -0.084 0.000 1.051 27 K CA 1.610 57.862 56.287 -0.058 0.000 0.949 27 K CB -0.234 32.249 32.500 -0.027 0.000 0.726 27 K HN 0.655 nan 8.250 nan 0.000 0.443 28 T N -1.652 112.826 114.554 -0.127 0.000 3.107 28 T HA 0.117 4.466 4.350 -0.002 0.000 0.249 28 T C 0.599 175.183 174.700 -0.194 0.000 1.096 28 T CA -0.364 61.657 62.100 -0.132 0.000 1.012 28 T CB 0.202 69.004 68.868 -0.110 0.000 0.977 28 T HN -0.173 nan 8.240 nan 0.000 0.527 29 S N 0.927 116.444 115.700 -0.304 0.000 2.501 29 S HA 0.485 4.954 4.470 -0.002 0.000 0.301 29 S C -1.235 173.286 174.600 -0.132 0.000 1.096 29 S CA -0.841 57.169 58.200 -0.316 0.000 1.063 29 S CB 0.973 63.723 63.200 -0.749 0.000 1.042 29 S HN 0.409 nan 8.310 nan 0.000 0.494 30 Y N 3.719 123.951 120.300 -0.114 0.000 2.436 30 Y HA 0.514 5.063 4.550 -0.002 0.000 0.336 30 Y C -0.938 174.946 175.900 -0.028 0.000 1.049 30 Y CA -0.185 57.882 58.100 -0.055 0.000 1.294 30 Y CB -0.103 38.338 38.460 -0.031 0.000 1.179 30 Y HN 0.493 nan 8.280 nan 0.000 0.520 31 L N 5.986 126.784 121.223 -0.708 0.000 2.445 31 L HA 0.398 4.737 4.340 -0.002 0.000 0.262 31 L C -0.486 176.048 176.870 -0.559 0.000 0.974 31 L CA -1.079 53.476 54.840 -0.475 0.000 0.822 31 L CB 2.337 44.288 42.059 -0.179 0.000 1.339 31 L HN 0.537 nan 8.230 nan 0.000 0.409 32 E N 1.315 121.307 120.200 -0.346 0.000 2.390 32 E HA 0.067 4.417 4.350 -0.002 0.000 0.261 32 E C -0.399 176.131 176.600 -0.118 0.000 1.076 32 E CA -0.378 55.900 56.400 -0.204 0.000 0.905 32 E CB 1.059 30.720 29.700 -0.066 0.000 0.984 32 E HN 0.485 nan 8.360 nan 0.000 0.427 33 E N 0.191 120.353 120.200 -0.064 0.000 2.442 33 E HA -0.018 4.331 4.350 -0.002 0.000 0.262 33 E C 0.677 177.264 176.600 -0.021 0.000 1.004 33 E CA 0.908 57.289 56.400 -0.031 0.000 0.928 33 E CB 0.135 29.854 29.700 0.031 0.000 0.937 33 E HN 0.699 nan 8.360 nan 0.000 0.446 34 G N 3.098 111.866 108.800 -0.053 0.000 2.217 34 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.246 34 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.246 34 G C 0.346 175.232 174.900 -0.024 0.000 0.990 34 G CA 0.253 45.326 45.100 -0.044 0.000 0.627 34 G HN 0.648 nan 8.290 nan 0.000 0.522 35 T N 1.383 115.926 114.554 -0.018 0.000 2.888 35 T HA 0.438 4.787 4.350 -0.002 0.000 0.301 35 T C 0.432 175.157 174.700 0.041 0.000 1.001 35 T CA 0.330 62.443 62.100 0.022 0.000 1.147 35 T CB 2.019 70.899 68.868 0.019 0.000 0.931 35 T HN 0.512 nan 8.240 nan 0.000 0.541 36 V N 5.413 125.383 119.914 0.092 0.000 2.398 36 V HA 0.390 4.509 4.120 -0.002 0.000 0.286 36 V C -0.075 176.126 176.094 0.178 0.000 1.026 36 V CA -0.918 61.460 62.300 0.129 0.000 0.868 36 V CB 1.450 33.391 31.823 0.196 0.000 0.982 36 V HN 0.689 nan 8.190 nan 0.000 0.443 37 I N 5.558 126.230 120.570 0.170 0.000 2.330 37 I HA 0.526 4.695 4.170 -0.002 0.000 0.289 37 I C -0.192 176.026 176.117 0.169 0.000 1.001 37 I CA -0.330 61.089 61.300 0.198 0.000 1.193 37 I CB 1.415 39.529 38.000 0.190 0.000 1.345 37 I HN 0.380 nan 8.210 nan 0.000 0.461 38 V N 6.007 126.044 119.914 0.205 0.000 2.841 38 V HA 0.938 5.057 4.120 -0.002 0.000 0.310 38 V C -0.921 175.278 176.094 0.175 0.000 1.090 38 V CA -0.301 62.110 62.300 0.185 0.000 0.930 38 V CB 2.105 34.040 31.823 0.187 0.000 1.014 38 V HN 0.899 nan 8.190 nan 0.000 0.425 39 A N 3.647 126.558 122.820 0.152 0.000 2.475 39 A HA 0.655 4.974 4.320 -0.002 0.000 0.301 39 A C 0.134 177.850 177.584 0.219 0.000 1.059 39 A CA -0.406 51.696 52.037 0.108 0.000 0.710 39 A CB 1.632 20.636 19.000 0.007 0.000 1.288 39 A HN 0.783 nan 8.150 nan 0.000 0.408 40 D N 0.379 120.883 120.400 0.173 0.000 2.144 40 D HA -0.016 4.623 4.640 -0.002 0.000 0.199 40 D C 0.494 176.996 176.300 0.336 0.000 0.984 40 D CA 1.676 55.808 54.000 0.220 0.000 0.834 40 D CB 0.306 41.217 40.800 0.184 0.000 0.955 40 D HN 0.568 nan 8.370 nan 0.000 0.465 41 K N -0.129 120.428 120.400 0.262 0.000 2.527 41 K HA 0.245 4.564 4.320 -0.002 0.000 0.260 41 K C -1.477 175.141 176.600 0.030 0.000 0.937 41 K CA -0.549 55.856 56.287 0.197 0.000 0.826 41 K CB 1.817 34.383 32.500 0.110 0.000 1.359 41 K HN -0.242 nan 8.250 nan 0.000 0.434 42 Q N 1.612 121.338 119.800 -0.124 0.000 2.333 42 Q HA 0.201 4.540 4.340 -0.002 0.000 0.267 42 Q C 0.275 176.190 176.000 -0.142 0.000 1.012 42 Q CA -0.547 55.159 55.803 -0.162 0.000 0.824 42 Q CB 2.147 30.737 28.738 -0.247 0.000 1.290 42 Q HN 0.869 nan 8.270 nan 0.000 0.449 43 T N -1.179 113.318 114.554 -0.095 0.000 3.057 43 T HA 0.194 4.543 4.350 -0.002 0.000 0.254 43 T C 0.976 175.641 174.700 -0.057 0.000 1.094 43 T CA 0.389 62.448 62.100 -0.070 0.000 1.088 43 T CB 0.200 69.040 68.868 -0.045 0.000 0.934 43 T HN 0.514 nan 8.240 nan 0.000 0.497 44 M N 1.769 121.338 119.600 -0.051 0.000 3.114 44 M HA 0.378 4.857 4.480 -0.002 0.000 0.386 44 M C 0.520 176.831 176.300 0.020 0.000 1.417 44 M CA -0.696 54.604 55.300 -0.000 0.000 0.785 44 M CB 1.328 33.946 32.600 0.030 0.000 1.413 44 M HN 0.286 nan 8.290 nan 0.000 0.498 45 G N 1.274 110.035 108.800 -0.066 0.000 2.398 45 G HA2 0.253 4.213 3.960 -0.002 0.000 0.246 45 G HA3 0.253 4.213 3.960 -0.002 0.000 0.246 45 G C -0.511 174.391 174.900 0.004 0.000 1.289 45 G CA -0.009 45.020 45.100 -0.118 0.000 0.869 45 G HN 0.657 nan 8.290 nan 0.000 0.543 46 H N 0.321 119.405 119.070 0.024 0.000 2.821 46 H HA 0.713 5.268 4.556 -0.001 0.000 0.373 46 H C 0.306 175.647 175.328 0.022 0.000 1.165 46 H CA -0.618 55.460 56.048 0.050 0.000 1.154 46 H CB 1.410 31.173 29.762 0.001 0.000 1.765 46 H HN 0.595 nan 8.280 nan 0.000 0.549 47 G N 0.959 109.893 108.800 0.223 0.000 2.695 47 G HA2 0.290 4.249 3.960 -0.002 0.000 0.213 47 G HA3 0.290 4.249 3.960 -0.002 0.000 0.213 47 G C -0.083 174.881 174.900 0.107 0.000 1.406 47 G CA -1.110 44.057 45.100 0.112 0.000 1.049 47 G HN 0.540 nan 8.290 nan 0.000 0.573 48 R N -0.684 119.843 120.500 0.045 0.000 2.738 48 R HA 0.382 4.721 4.340 -0.002 0.000 0.268 48 R C 0.546 176.864 176.300 0.029 0.000 1.062 48 R CA 0.036 56.148 56.100 0.021 0.000 1.158 48 R CB 0.081 30.374 30.300 -0.011 0.000 1.046 48 R HN 0.486 nan 8.270 nan 0.000 0.493 49 L N 0.085 121.311 121.223 0.004 0.000 7.187 49 L HA -0.441 3.898 4.340 -0.002 0.000 0.053 49 L C 0.458 177.321 176.870 -0.011 0.000 1.569 49 L CA 0.902 55.738 54.840 -0.006 0.000 1.592 49 L CB -0.727 41.334 42.059 0.004 0.000 2.792 49 L HN 0.804 nan 8.230 nan 0.000 1.114 50 N N 0.886 119.583 118.700 -0.005 0.000 2.320 50 N HA 0.329 5.068 4.740 -0.002 0.000 0.237 50 N C -0.117 175.407 175.510 0.022 0.000 1.129 50 N CA 0.631 53.676 53.050 -0.008 0.000 0.854 50 N CB 0.629 39.107 38.487 -0.016 0.000 1.083 50 N HN 0.499 nan 8.380 nan 0.000 0.504 51 A N 1.130 123.981 122.820 0.052 0.000 2.409 51 A HA 0.169 4.488 4.320 -0.002 0.000 0.262 51 A C 0.560 178.212 177.584 0.113 0.000 1.113 51 A CA -0.286 51.795 52.037 0.074 0.000 0.790 51 A CB 0.787 19.843 19.000 0.093 0.000 1.046 51 A HN 0.155 nan 8.150 nan 0.000 0.496 52 K N 2.444 122.889 120.400 0.075 0.000 2.185 52 K HA 0.165 4.484 4.320 -0.002 0.000 0.271 52 K C -0.887 175.772 176.600 0.097 0.000 1.013 52 K CA -0.386 55.946 56.287 0.076 0.000 0.943 52 K CB 0.603 33.106 32.500 0.005 0.000 0.998 52 K HN 0.820 nan 8.250 nan 0.000 0.468 53 W N 5.948 127.184 121.300 -0.108 0.000 2.296 53 W HA 0.168 4.827 4.660 -0.002 0.000 0.316 53 W C -0.869 175.483 176.519 -0.278 0.000 1.022 53 W CA -0.656 56.583 57.345 -0.177 0.000 1.324 53 W CB 1.028 30.360 29.460 -0.215 0.000 1.227 53 W HN 0.608 nan 8.180 nan 0.000 0.409 54 E N 3.113 122.879 120.200 -0.723 0.000 2.493 54 E HA 0.008 4.357 4.350 -0.002 0.000 0.255 54 E C -0.115 175.980 176.600 -0.840 0.000 0.999 54 E CA 0.532 56.574 56.400 -0.598 0.000 0.934 54 E CB 0.832 30.247 29.700 -0.475 0.000 0.940 54 E HN 0.243 nan 8.360 nan 0.000 0.473 55 S N 4.661 119.946 115.700 -0.691 0.000 2.272 55 S HA 0.231 4.700 4.470 -0.002 0.000 0.207 55 S C -2.195 172.175 174.600 -0.383 0.000 1.336 55 S CA -1.025 56.475 58.200 -1.167 0.000 1.259 55 S CB 0.714 63.144 63.200 -1.284 0.000 1.130 55 S HN 0.369 nan 8.310 nan 0.000 0.444 56 P HA 0.122 nan 4.420 nan 0.000 0.275 56 P C -0.130 177.394 177.300 0.372 0.000 1.266 56 P CA -0.386 62.803 63.100 0.148 0.000 0.793 56 P CB 0.690 32.441 31.700 0.084 0.000 1.074 57 E N -0.511 119.824 120.200 0.226 0.000 2.414 57 E HA 0.195 4.544 4.350 -0.002 0.000 0.263 57 E C 0.888 177.579 176.600 0.152 0.000 1.000 57 E CA 0.916 57.434 56.400 0.196 0.000 0.914 57 E CB -0.487 29.280 29.700 0.112 0.000 0.948 57 E HN 0.782 nan 8.360 nan 0.000 0.444 58 G N 2.587 111.434 108.800 0.079 0.000 2.253 58 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.209 58 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.209 58 G C 0.333 175.152 174.900 -0.135 0.000 0.997 58 G CA -0.167 44.930 45.100 -0.006 0.000 0.640 58 G HN 0.866 nan 8.290 nan 0.000 0.496 59 G N -0.643 107.999 108.800 -0.264 0.000 2.521 59 G HA2 0.690 4.649 3.960 -0.002 0.000 0.323 59 G HA3 0.690 4.649 3.960 -0.002 0.000 0.323 59 G C -0.833 173.255 174.900 -1.352 0.000 1.211 59 G CA -0.619 43.923 45.100 -0.929 0.000 0.979 59 G HN 0.898 nan 8.290 nan 0.000 0.490 60 L N 0.563 121.011 121.223 -1.291 0.000 2.283 60 L HA 0.578 4.917 4.340 -0.002 0.000 0.281 60 L C -1.388 175.140 176.870 -0.570 0.000 1.033 60 L CA -1.204 53.203 54.840 -0.723 0.000 0.848 60 L CB 0.199 42.068 42.059 -0.316 0.000 1.226 60 L HN 0.510 nan 8.230 nan 0.000 0.429 61 W N 7.669 129.015 121.300 0.077 0.000 2.296 61 W HA 0.619 5.278 4.660 -0.001 0.000 0.316 61 W C -0.862 175.666 176.519 0.014 0.000 1.022 61 W CA -1.006 56.359 57.345 0.033 0.000 1.324 61 W CB 0.939 30.423 29.460 0.040 0.000 1.227 61 W HN 0.382 nan 8.180 nan 0.000 0.409 62 L N 0.540 121.862 121.223 0.165 0.000 2.479 62 L HA 0.929 5.268 4.340 -0.002 0.000 0.255 62 L C -0.440 176.448 176.870 0.030 0.000 1.026 62 L CA -1.136 53.771 54.840 0.110 0.000 0.842 62 L CB 1.906 44.058 42.059 0.154 0.000 1.444 62 L HN 0.053 nan 8.230 nan 0.000 0.409 63 S N 0.802 116.521 115.700 0.031 0.000 2.548 63 S HA 0.861 5.331 4.470 -0.002 0.000 0.286 63 S C -0.798 173.799 174.600 -0.005 0.000 1.098 63 S CA -0.428 57.764 58.200 -0.013 0.000 0.930 63 S CB 1.560 64.754 63.200 -0.010 0.000 1.070 63 S HN 0.586 nan 8.310 nan 0.000 0.480 64 I N 1.804 122.340 120.570 -0.057 0.000 2.498 64 I HA 0.397 4.567 4.170 -0.002 0.000 0.290 64 I C -0.830 175.223 176.117 -0.107 0.000 1.032 64 I CA -1.030 60.221 61.300 -0.082 0.000 1.073 64 I CB 1.944 39.858 38.000 -0.142 0.000 1.251 64 I HN 0.257 nan 8.210 nan 0.000 0.426 65 V N 7.272 127.131 119.914 -0.092 0.000 2.432 65 V HA 0.415 4.534 4.120 -0.002 0.000 0.271 65 V C 0.111 176.121 176.094 -0.140 0.000 1.046 65 V CA -0.086 62.155 62.300 -0.100 0.000 0.945 65 V CB 0.871 32.643 31.823 -0.084 0.000 0.992 65 V HN 0.460 nan 8.190 nan 0.000 0.471 66 L N 4.030 125.173 121.223 -0.134 0.000 2.359 66 L HA 0.819 5.158 4.340 -0.002 0.000 0.256 66 L C -0.304 176.561 176.870 -0.008 0.000 1.026 66 L CA -0.600 54.163 54.840 -0.128 0.000 0.828 66 L CB 2.602 44.501 42.059 -0.268 0.000 1.406 66 L HN 0.647 nan 8.230 nan 0.000 0.413 67 S N -1.000 114.753 115.700 0.089 0.000 2.849 67 S HA 0.332 4.801 4.470 -0.002 0.000 0.141 67 S C -2.910 171.792 174.600 0.170 0.000 1.109 67 S CA -0.901 57.361 58.200 0.104 0.000 1.106 67 S CB 0.218 63.459 63.200 0.067 0.000 1.637 67 S HN 0.311 nan 8.310 nan 0.000 0.457 68 P HA 0.208 nan 4.420 nan 0.000 0.266 68 P C -0.257 177.128 177.300 0.142 0.000 1.215 68 P CA -0.120 63.137 63.100 0.262 0.000 0.763 68 P CB 0.419 32.370 31.700 0.417 0.000 0.806 69 K N 3.267 123.715 120.400 0.080 0.000 3.006 69 K HA 0.169 4.488 4.320 -0.002 0.000 0.265 69 K C 0.201 176.803 176.600 0.004 0.000 1.279 69 K CA -0.081 56.230 56.287 0.039 0.000 1.229 69 K CB -0.743 31.771 32.500 0.023 0.000 1.555 69 K HN 0.301 nan 8.250 nan 0.000 0.300 70 V N -2.089 117.836 119.914 0.017 0.000 3.113 70 V HA 0.624 4.743 4.120 -0.002 0.000 0.316 70 V C -2.521 173.573 176.094 0.001 0.000 1.125 70 V CA -2.928 59.350 62.300 -0.036 0.000 1.026 70 V CB 1.280 33.032 31.823 -0.118 0.000 1.080 70 V HN 0.056 nan 8.190 nan 0.000 0.444 71 P HA 0.089 nan 4.420 nan 0.000 0.266 71 P C 0.405 177.732 177.300 0.045 0.000 1.193 71 P CA 0.261 63.365 63.100 0.007 0.000 0.770 71 P CB 0.467 32.159 31.700 -0.014 0.000 0.836 72 Q N 3.618 123.451 119.800 0.055 0.000 2.112 72 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 72 Q C 1.789 177.847 176.000 0.097 0.000 0.987 72 Q CA 2.039 57.886 55.803 0.073 0.000 0.858 72 Q CB -0.402 28.374 28.738 0.064 0.000 0.905 72 Q HN 0.435 nan 8.270 nan 0.000 0.420 73 K N -0.508 119.951 120.400 0.099 0.000 2.211 73 K HA -0.170 4.149 4.320 -0.002 0.000 0.204 73 K C 0.667 177.339 176.600 0.120 0.000 1.047 73 K CA 1.633 58.003 56.287 0.138 0.000 0.935 73 K CB -0.160 32.421 32.500 0.135 0.000 0.728 73 K HN 0.271 nan 8.250 nan 0.000 0.452 74 D N 1.286 121.747 120.400 0.102 0.000 2.355 74 D HA 0.057 4.696 4.640 -0.002 0.000 0.218 74 D C 2.013 178.489 176.300 0.293 0.000 1.004 74 D CA 0.191 54.292 54.000 0.168 0.000 0.880 74 D CB 0.088 40.940 40.800 0.087 0.000 0.911 74 D HN 0.187 nan 8.370 nan 0.000 0.528 75 L N 0.986 122.337 121.223 0.214 0.000 2.043 75 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 75 L C -0.478 176.456 176.870 0.108 0.000 1.075 75 L CA 1.520 56.462 54.840 0.170 0.000 0.752 75 L CB -1.827 40.301 42.059 0.116 0.000 0.891 75 L HN 0.003 nan 8.230 nan 0.000 0.432 76 P HA -0.145 nan 4.420 nan 0.000 0.231 76 P C 0.918 178.190 177.300 -0.047 0.000 1.158 76 P CA 1.193 64.399 63.100 0.177 0.000 0.763 76 P CB -0.025 31.874 31.700 0.332 0.000 0.805 77 K N -1.164 119.224 120.400 -0.019 0.000 2.426 77 K HA 0.094 4.413 4.320 -0.002 0.000 0.193 77 K C 1.532 177.952 176.600 -0.299 0.000 1.028 77 K CA 0.124 56.346 56.287 -0.108 0.000 1.047 77 K CB -0.105 32.567 32.500 0.287 0.000 0.821 77 K HN 0.077 nan 8.250 nan 0.000 0.513 78 I N 0.906 121.273 120.570 -0.339 0.000 2.264 78 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 78 I C 2.285 178.207 176.117 -0.325 0.000 1.111 78 I CA 1.165 62.240 61.300 -0.375 0.000 1.382 78 I CB -0.949 36.891 38.000 -0.267 0.000 1.060 78 I HN -0.002 nan 8.210 nan 0.000 0.418 79 V N 1.023 120.686 119.914 -0.418 0.000 2.392 79 V HA -0.295 3.824 4.120 -0.002 0.000 0.249 79 V C 2.455 178.390 176.094 -0.265 0.000 1.059 79 V CA 1.858 63.907 62.300 -0.418 0.000 1.051 79 V CB -0.496 30.947 31.823 -0.633 0.000 0.658 79 V HN 0.161 nan 8.190 nan 0.000 0.455 80 F N -0.011 119.804 119.950 -0.225 0.000 2.234 80 F HA 0.006 4.532 4.527 -0.002 0.000 0.299 80 F C 2.123 177.851 175.800 -0.121 0.000 1.087 80 F CA 0.985 58.894 58.000 -0.152 0.000 1.340 80 F CB -1.024 37.924 39.000 -0.087 0.000 1.031 80 F HN 0.157 nan 8.300 nan 0.000 0.500 81 L N -0.557 120.672 121.223 0.010 0.000 2.046 81 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 81 L C 2.763 179.607 176.870 -0.043 0.000 1.077 81 L CA 1.420 56.239 54.840 -0.036 0.000 0.747 81 L CB -1.403 40.577 42.059 -0.133 0.000 0.896 81 L HN 0.231 nan 8.230 nan 0.000 0.432 82 G N -0.413 108.338 108.800 -0.082 0.000 2.421 82 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 82 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 82 G C 1.785 176.655 174.900 -0.051 0.000 1.171 82 G CA 0.799 45.846 45.100 -0.088 0.000 0.775 82 G HN 0.452 nan 8.290 nan 0.000 0.543 83 A N 0.109 122.916 122.820 -0.022 0.000 1.877 83 A HA 0.054 4.373 4.320 -0.002 0.000 0.216 83 A C 2.602 180.192 177.584 0.008 0.000 1.186 83 A CA 1.933 53.971 52.037 0.003 0.000 0.620 83 A CB -0.710 18.319 19.000 0.048 0.000 0.822 83 A HN 0.271 nan 8.150 nan 0.000 0.443 84 V N -0.058 119.868 119.914 0.020 0.000 2.427 84 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 84 V C 2.794 178.890 176.094 0.004 0.000 1.051 84 V CA 1.814 64.121 62.300 0.012 0.000 1.048 84 V CB -1.421 30.416 31.823 0.022 0.000 0.666 84 V HN 0.623 nan 8.190 nan 0.000 0.456 85 G N -0.115 108.681 108.800 -0.006 0.000 2.440 85 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 85 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 85 G C 1.677 176.568 174.900 -0.016 0.000 1.154 85 G CA 1.258 46.348 45.100 -0.016 0.000 0.767 85 G HN 0.380 nan 8.290 nan 0.000 0.552 86 V N 0.453 120.354 119.914 -0.021 0.000 2.343 86 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 86 V C 3.040 179.135 176.094 0.001 0.000 1.051 86 V CA 1.498 63.787 62.300 -0.018 0.000 1.036 86 V CB -0.405 31.407 31.823 -0.019 0.000 0.654 86 V HN 0.247 nan 8.190 nan 0.000 0.451 87 V N -0.015 119.902 119.914 0.005 0.000 2.332 87 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 87 V C 2.421 178.528 176.094 0.022 0.000 1.055 87 V CA 2.208 64.515 62.300 0.012 0.000 1.038 87 V CB -0.668 31.158 31.823 0.006 0.000 0.651 87 V HN 0.645 nan 8.190 nan 0.000 0.450 88 E N -0.390 119.822 120.200 0.020 0.000 2.077 88 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 88 E C 2.299 178.932 176.600 0.054 0.000 0.989 88 E CA 1.736 58.153 56.400 0.028 0.000 0.800 88 E CB -0.320 29.392 29.700 0.019 0.000 0.746 88 E HN 0.550 nan 8.360 nan 0.000 0.452 89 T N 1.686 116.276 114.554 0.060 0.000 2.708 89 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 89 T C 1.966 176.789 174.700 0.205 0.000 1.037 89 T CA 0.789 62.963 62.100 0.124 0.000 1.146 89 T CB -0.200 68.704 68.868 0.059 0.000 0.865 89 T HN 0.076 nan 8.240 nan 0.000 0.435 90 L N 0.673 121.960 121.223 0.106 0.000 2.042 90 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 90 L C 2.632 179.591 176.870 0.148 0.000 1.076 90 L CA 1.260 56.167 54.840 0.111 0.000 0.749 90 L CB -0.459 41.627 42.059 0.045 0.000 0.893 90 L HN 0.178 nan 8.230 nan 0.000 0.432 91 K N 0.793 121.251 120.400 0.096 0.000 2.097 91 K HA -0.201 4.118 4.320 -0.002 0.000 0.206 91 K C 1.837 178.474 176.600 0.061 0.000 1.049 91 K CA 1.499 57.825 56.287 0.064 0.000 0.933 91 K CB -0.089 32.432 32.500 0.035 0.000 0.717 91 K HN 0.301 nan 8.250 nan 0.000 0.442 92 E N -1.141 119.107 120.200 0.080 0.000 2.204 92 E HA -0.137 4.213 4.350 -0.002 0.000 0.195 92 E C 0.595 177.104 176.600 -0.151 0.000 0.990 92 E CA 0.861 57.240 56.400 -0.034 0.000 0.821 92 E CB -0.072 29.605 29.700 -0.039 0.000 0.750 92 E HN 0.289 nan 8.360 nan 0.000 0.477 93 F N 0.244 120.188 119.950 -0.010 0.000 2.713 93 F HA 0.181 4.706 4.527 -0.002 0.000 0.294 93 F C 0.483 176.279 175.800 -0.006 0.000 1.152 93 F CA -0.116 57.880 58.000 -0.008 0.000 1.385 93 F CB 0.296 39.291 39.000 -0.009 0.000 0.981 93 F HN -0.256 nan 8.300 nan 0.000 0.514 94 S N 0.596 116.352 115.700 0.094 0.000 3.635 94 S HA -0.207 4.262 4.470 -0.002 0.000 0.328 94 S C 0.001 174.641 174.600 0.067 0.000 1.135 94 S CA 0.344 58.579 58.200 0.058 0.000 0.942 94 S CB -2.134 61.091 63.200 0.041 0.000 0.930 94 S HN 0.363 nan 8.310 nan 0.000 0.512 95 I N 1.267 121.886 120.570 0.081 0.000 2.465 95 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 95 I C -0.587 175.553 176.117 0.038 0.000 1.014 95 I CA -0.663 60.671 61.300 0.057 0.000 1.093 95 I CB 1.620 39.656 38.000 0.061 0.000 1.267 95 I HN -0.071 nan 8.210 nan 0.000 0.431 96 D N 5.978 126.389 120.400 0.019 0.000 2.467 96 D HA 0.309 4.948 4.640 -0.002 0.000 0.220 96 D C 0.216 176.512 176.300 -0.007 0.000 1.103 96 D CA 0.055 54.058 54.000 0.005 0.000 0.886 96 D CB 1.799 42.596 40.800 -0.004 0.000 1.025 96 D HN 0.688 nan 8.370 nan 0.000 0.514 97 G N 2.055 110.853 108.800 -0.003 0.000 2.400 97 G HA2 0.487 4.446 3.960 -0.002 0.000 0.301 97 G HA3 0.487 4.446 3.960 -0.002 0.000 0.301 97 G C 0.013 174.899 174.900 -0.024 0.000 1.154 97 G CA -0.620 44.474 45.100 -0.010 0.000 0.852 97 G HN 0.164 nan 8.290 nan 0.000 0.511 98 R N 1.328 121.803 120.500 -0.042 0.000 2.599 98 R HA 0.335 4.674 4.340 -0.002 0.000 0.295 98 R C -0.482 175.811 176.300 -0.012 0.000 0.963 98 R CA -0.844 55.225 56.100 -0.051 0.000 0.883 98 R CB 2.225 32.450 30.300 -0.126 0.000 1.171 98 R HN 0.474 nan 8.270 nan 0.000 0.450 99 I N 2.565 123.145 120.570 0.017 0.000 2.396 99 I HA 0.118 4.287 4.170 -0.002 0.000 0.289 99 I C 0.862 177.060 176.117 0.136 0.000 1.056 99 I CA 0.011 61.348 61.300 0.061 0.000 1.365 99 I CB 0.601 38.628 38.000 0.045 0.000 1.407 99 I HN 0.197 nan 8.210 nan 0.000 0.509 100 K N 7.740 128.248 120.400 0.179 0.000 2.264 100 K HA 0.106 4.425 4.320 -0.002 0.000 0.277 100 K C -0.614 176.138 176.600 0.254 0.000 1.067 100 K CA -0.644 55.822 56.287 0.298 0.000 0.900 100 K CB 0.655 33.352 32.500 0.328 0.000 1.124 100 K HN 0.534 nan 8.250 nan 0.000 0.469 101 W N 8.120 129.489 121.300 0.116 0.000 2.391 101 W HA -0.026 4.633 4.660 -0.001 0.000 0.339 101 W C -1.793 174.778 176.519 0.087 0.000 1.252 101 W CA -0.872 56.544 57.345 0.119 0.000 1.304 101 W CB 0.882 30.422 29.460 0.134 0.000 1.179 101 W HN 0.554 nan 8.180 nan 0.000 0.567 102 P HA 0.017 nan 4.420 nan 0.000 0.277 102 P C 0.050 177.132 177.300 -0.363 0.000 1.260 102 P CA 0.695 63.254 63.100 -0.900 0.000 0.878 102 P CB 0.600 31.261 31.700 -1.731 0.000 1.319 103 N N -0.747 117.799 118.700 -0.256 0.000 2.143 103 N HA 0.078 4.817 4.740 -0.002 0.000 0.229 103 N C -0.671 174.795 175.510 -0.074 0.000 1.294 103 N CA -0.121 52.825 53.050 -0.174 0.000 0.883 103 N CB 0.217 38.566 38.487 -0.231 0.000 1.148 103 N HN -0.092 nan 8.380 nan 0.000 0.511 104 D N 0.730 121.126 120.400 -0.007 0.000 2.228 104 D HA 0.390 5.029 4.640 -0.002 0.000 0.247 104 D C -0.474 175.869 176.300 0.070 0.000 0.995 104 D CA -0.437 53.595 54.000 0.053 0.000 0.903 104 D CB 3.181 44.042 40.800 0.102 0.000 1.205 104 D HN -0.202 nan 8.370 nan 0.000 0.459 105 V N 2.250 122.210 119.914 0.077 0.000 2.444 105 V HA 0.383 4.502 4.120 -0.002 0.000 0.294 105 V C 0.001 176.137 176.094 0.070 0.000 1.022 105 V CA -0.675 61.661 62.300 0.060 0.000 0.850 105 V CB 1.413 33.260 31.823 0.041 0.000 0.992 105 V HN 0.300 nan 8.190 nan 0.000 0.426 106 L N 4.717 125.965 121.223 0.042 0.000 2.330 106 L HA 0.772 5.111 4.340 -0.002 0.000 0.271 106 L C -0.762 176.094 176.870 -0.023 0.000 1.013 106 L CA -1.077 53.779 54.840 0.026 0.000 0.816 106 L CB 2.283 44.348 42.059 0.010 0.000 1.287 106 L HN 0.300 nan 8.230 nan 0.000 0.435 107 V N 1.961 121.871 119.914 -0.006 0.000 2.357 107 V HA 0.301 4.420 4.120 -0.002 0.000 0.281 107 V C -0.317 175.772 176.094 -0.008 0.000 1.015 107 V CA -0.610 61.681 62.300 -0.016 0.000 0.827 107 V CB 0.958 32.788 31.823 0.010 0.000 1.018 107 V HN 0.896 nan 8.190 nan 0.000 0.432 108 N N 4.478 123.148 118.700 -0.050 0.000 2.758 108 N HA -0.244 4.495 4.740 -0.002 0.000 0.248 108 N C 0.154 175.735 175.510 0.118 0.000 1.076 108 N CA 1.028 54.086 53.050 0.013 0.000 0.696 108 N CB -1.210 37.306 38.487 0.048 0.000 0.979 108 N HN 0.923 nan 8.380 nan 0.000 0.550 109 Y N -2.948 117.350 120.300 -0.004 0.000 4.881 109 Y HA -0.314 4.236 4.550 -0.001 0.000 0.241 109 Y C 0.577 176.509 175.900 0.054 0.000 0.985 109 Y CA 1.440 59.546 58.100 0.010 0.000 1.976 109 Y CB -1.373 37.068 38.460 -0.032 0.000 1.528 109 Y HN 0.254 nan 8.280 nan 0.000 0.581 110 K N 1.295 121.781 120.400 0.143 0.000 2.213 110 K HA 0.306 4.625 4.320 -0.002 0.000 0.270 110 K C 0.165 176.827 176.600 0.103 0.000 1.002 110 K CA -0.954 55.403 56.287 0.117 0.000 0.868 110 K CB 1.377 33.925 32.500 0.081 0.000 1.093 110 K HN 0.014 nan 8.250 nan 0.000 0.454 111 K N 3.714 124.185 120.400 0.118 0.000 2.412 111 K HA 0.017 4.336 4.320 -0.002 0.000 0.284 111 K C 0.458 177.132 176.600 0.123 0.000 1.046 111 K CA 0.208 56.574 56.287 0.132 0.000 0.999 111 K CB 0.313 32.904 32.500 0.153 0.000 0.941 111 K HN 0.622 nan 8.250 nan 0.000 0.474 112 I N 2.708 123.356 120.570 0.129 0.000 4.187 112 I HA 0.228 4.397 4.170 -0.002 0.000 0.326 112 I C -0.389 175.843 176.117 0.192 0.000 1.302 112 I CA 0.058 61.432 61.300 0.124 0.000 1.196 112 I CB 0.619 38.661 38.000 0.070 0.000 1.095 112 I HN 0.688 nan 8.210 nan 0.000 0.411 113 A N -0.438 122.518 122.820 0.227 0.000 2.608 113 A HA 0.742 5.061 4.320 -0.002 0.000 0.292 113 A C -0.816 176.885 177.584 0.195 0.000 1.066 113 A CA -0.111 52.077 52.037 0.251 0.000 0.676 113 A CB 0.982 20.047 19.000 0.108 0.000 1.277 113 A HN 0.158 nan 8.150 nan 0.000 0.413 114 G N -0.481 108.320 108.800 0.003 0.000 2.667 114 G HA2 0.637 4.596 3.960 -0.002 0.000 0.298 114 G HA3 0.637 4.596 3.960 -0.002 0.000 0.298 114 G C -1.547 173.148 174.900 -0.343 0.000 1.377 114 G CA -0.486 44.492 45.100 -0.204 0.000 0.964 114 G HN 1.170 nan 8.290 nan 0.000 0.493 115 V N 1.509 121.271 119.914 -0.252 0.000 2.555 115 V HA 0.690 4.809 4.120 -0.002 0.000 0.302 115 V C -0.750 175.192 176.094 -0.254 0.000 1.038 115 V CA -0.827 61.325 62.300 -0.248 0.000 0.887 115 V CB 1.658 33.368 31.823 -0.188 0.000 0.991 115 V HN 0.700 nan 8.190 nan 0.000 0.434 116 L N 5.824 126.899 121.223 -0.246 0.000 2.446 116 L HA 0.687 5.026 4.340 -0.002 0.000 0.268 116 L C -0.867 175.907 176.870 -0.160 0.000 0.975 116 L CA -0.036 54.687 54.840 -0.195 0.000 0.848 116 L CB 1.828 43.771 42.059 -0.193 0.000 1.225 116 L HN 0.433 nan 8.230 nan 0.000 0.410 117 V N 5.007 124.833 119.914 -0.148 0.000 2.398 117 V HA 0.622 4.741 4.120 -0.002 0.000 0.286 117 V C -0.105 175.941 176.094 -0.080 0.000 1.026 117 V CA -0.447 61.777 62.300 -0.126 0.000 0.868 117 V CB 1.502 33.232 31.823 -0.156 0.000 0.982 117 V HN 0.833 nan 8.190 nan 0.000 0.443 118 E N 2.263 122.427 120.200 -0.060 0.000 2.445 118 E HA 0.817 5.166 4.350 -0.002 0.000 0.273 118 E C -0.424 176.157 176.600 -0.031 0.000 0.961 118 E CA -1.011 55.369 56.400 -0.034 0.000 0.807 118 E CB 2.680 32.371 29.700 -0.014 0.000 1.362 118 E HN 0.793 nan 8.360 nan 0.000 0.453 119 G N 0.739 109.528 108.800 -0.019 0.000 2.731 119 G HA2 0.500 4.460 3.960 -0.002 0.000 0.298 119 G HA3 0.500 4.460 3.960 -0.002 0.000 0.298 119 G C -1.577 173.317 174.900 -0.010 0.000 1.424 119 G CA -0.511 44.580 45.100 -0.014 0.000 1.029 119 G HN 0.133 nan 8.290 nan 0.000 0.518 120 K N 1.337 121.732 120.400 -0.010 0.000 2.376 120 K HA 0.702 5.021 4.320 -0.002 0.000 0.257 120 K C 0.946 177.548 176.600 0.003 0.000 0.939 120 K CA 0.910 57.193 56.287 -0.007 0.000 0.809 120 K CB 1.452 33.943 32.500 -0.015 0.000 1.121 120 K HN 1.516 nan 8.250 nan 0.000 0.425 121 G N 3.340 112.144 108.800 0.008 0.000 2.596 121 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.304 121 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.304 121 G C 0.027 174.939 174.900 0.020 0.000 1.189 121 G CA 0.562 45.672 45.100 0.017 0.000 0.986 121 G HN 0.638 nan 8.290 nan 0.000 0.548 122 D N 0.993 121.409 120.400 0.028 0.000 2.623 122 D HA 0.314 4.953 4.640 -0.002 0.000 0.252 122 D C 0.662 176.980 176.300 0.030 0.000 1.294 122 D CA 0.280 54.298 54.000 0.031 0.000 0.824 122 D CB 0.216 41.039 40.800 0.038 0.000 1.070 122 D HN 0.718 nan 8.370 nan 0.000 0.487 123 K N 0.043 120.454 120.400 0.017 0.000 2.123 123 K HA 0.550 4.869 4.320 -0.002 0.000 0.259 123 K C -0.609 175.986 176.600 -0.008 0.000 0.960 123 K CA -0.590 55.699 56.287 0.002 0.000 0.872 123 K CB 1.755 34.244 32.500 -0.019 0.000 1.079 123 K HN -0.132 nan 8.250 nan 0.000 0.440 124 I N 2.897 123.455 120.570 -0.019 0.000 2.378 124 I HA 0.209 4.378 4.170 -0.002 0.000 0.291 124 I C -0.890 175.187 176.117 -0.066 0.000 0.992 124 I CA -1.385 59.894 61.300 -0.035 0.000 1.154 124 I CB 2.131 40.114 38.000 -0.028 0.000 1.315 124 I HN 0.386 nan 8.210 nan 0.000 0.448 125 V N 7.003 126.878 119.914 -0.065 0.000 2.350 125 V HA 0.245 4.364 4.120 -0.002 0.000 0.276 125 V C -0.242 175.794 176.094 -0.098 0.000 1.028 125 V CA -0.605 61.650 62.300 -0.075 0.000 0.860 125 V CB 1.555 33.347 31.823 -0.050 0.000 0.990 125 V HN 0.392 nan 8.190 nan 0.000 0.453 126 L N 6.055 127.205 121.223 -0.122 0.000 2.259 126 L HA 0.778 5.117 4.340 -0.002 0.000 0.288 126 L C 0.544 177.335 176.870 -0.132 0.000 1.051 126 L CA 0.206 54.959 54.840 -0.145 0.000 0.824 126 L CB 0.611 42.563 42.059 -0.179 0.000 1.206 126 L HN 0.625 nan 8.230 nan 0.000 0.429 127 G N 6.149 114.863 108.800 -0.144 0.000 2.348 127 G HA2 0.640 4.599 3.960 -0.002 0.000 0.312 127 G HA3 0.640 4.599 3.960 -0.002 0.000 0.312 127 G C -0.862 173.924 174.900 -0.191 0.000 1.126 127 G CA -0.451 44.555 45.100 -0.157 0.000 0.865 127 G HN 0.598 nan 8.290 nan 0.000 0.474 128 I N 1.405 121.880 120.570 -0.157 0.000 2.534 128 I HA 0.469 4.638 4.170 -0.002 0.000 0.288 128 I C 0.239 176.297 176.117 -0.098 0.000 1.077 128 I CA -0.861 60.346 61.300 -0.156 0.000 1.051 128 I CB 2.655 40.593 38.000 -0.104 0.000 1.234 128 I HN 0.588 nan 8.210 nan 0.000 0.425 129 G N 6.334 115.034 108.800 -0.166 0.000 2.502 129 G HA2 0.634 4.593 3.960 -0.002 0.000 0.311 129 G HA3 0.634 4.593 3.960 -0.002 0.000 0.311 129 G C -1.621 173.477 174.900 0.330 0.000 1.270 129 G CA -0.348 44.859 45.100 0.177 0.000 0.948 129 G HN 0.370 nan 8.290 nan 0.000 0.487 130 L N 2.313 123.674 121.223 0.231 0.000 2.356 130 L HA 0.531 4.870 4.340 -0.002 0.000 0.277 130 L C -0.853 176.012 176.870 -0.009 0.000 0.996 130 L CA -1.111 53.793 54.840 0.107 0.000 0.822 130 L CB 1.665 43.698 42.059 -0.044 0.000 1.256 130 L HN 0.342 nan 8.230 nan 0.000 0.413 131 N N 4.013 122.789 118.700 0.126 0.000 2.442 131 N HA 0.249 4.988 4.740 -0.002 0.000 0.265 131 N C 0.328 175.802 175.510 -0.061 0.000 1.138 131 N CA -0.067 53.020 53.050 0.062 0.000 0.956 131 N CB 1.959 40.524 38.487 0.130 0.000 1.067 131 N HN 0.559 nan 8.380 nan 0.000 0.474 132 V N 2.384 122.216 119.914 -0.136 0.000 3.405 132 V HA 0.110 4.229 4.120 -0.002 0.000 0.211 132 V C 1.226 177.268 176.094 -0.087 0.000 1.151 132 V CA 0.371 62.583 62.300 -0.146 0.000 1.323 132 V CB -0.008 31.687 31.823 -0.214 0.000 1.357 132 V HN 0.577 nan 8.190 nan 0.000 0.506 133 N N 1.174 119.827 118.700 -0.077 0.000 2.184 133 N HA 0.098 4.837 4.740 -0.002 0.000 0.206 133 N C 0.160 175.670 175.510 -0.001 0.000 1.151 133 N CA -0.074 52.956 53.050 -0.034 0.000 0.878 133 N CB 0.108 38.574 38.487 -0.035 0.000 1.014 133 N HN 0.660 nan 8.380 nan 0.000 0.512 134 N N 1.041 119.753 118.700 0.020 0.000 2.381 134 N HA 0.053 4.792 4.740 -0.002 0.000 0.254 134 N C 0.009 175.554 175.510 0.059 0.000 1.264 134 N CA 0.048 53.143 53.050 0.076 0.000 0.942 134 N CB 1.252 39.855 38.487 0.193 0.000 1.190 134 N HN -0.233 nan 8.380 nan 0.000 0.495 135 K N 0.209 120.640 120.400 0.052 0.000 2.237 135 K HA 0.249 4.568 4.320 -0.002 0.000 0.270 135 K C -0.057 176.550 176.600 0.011 0.000 1.015 135 K CA -0.478 55.822 56.287 0.022 0.000 0.949 135 K CB 1.150 33.655 32.500 0.008 0.000 0.976 135 K HN 0.584 nan 8.250 nan 0.000 0.472 136 V N -0.277 119.630 119.914 -0.011 0.000 3.001 136 V HA 0.538 4.657 4.120 -0.002 0.000 0.314 136 V C -2.506 173.549 176.094 -0.065 0.000 1.099 136 V CA -2.409 59.865 62.300 -0.044 0.000 0.989 136 V CB 1.173 32.983 31.823 -0.022 0.000 1.040 136 V HN 0.559 nan 8.190 nan 0.000 0.434 137 P HA 0.188 nan 4.420 nan 0.000 0.269 137 P C -0.411 176.857 177.300 -0.053 0.000 1.217 137 P CA -0.155 62.888 63.100 -0.095 0.000 0.783 137 P CB 0.174 31.790 31.700 -0.140 0.000 0.898 138 N N 1.018 119.695 118.700 -0.038 0.000 2.412 138 N HA 0.144 4.883 4.740 -0.002 0.000 0.254 138 N C 1.490 176.996 175.510 -0.007 0.000 1.232 138 N CA 1.536 54.575 53.050 -0.018 0.000 0.880 138 N CB 0.265 38.744 38.487 -0.014 0.000 1.076 138 N HN 0.781 nan 8.380 nan 0.000 0.458 139 G N -0.355 108.449 108.800 0.007 0.000 2.241 139 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.244 139 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.244 139 G C 0.271 175.191 174.900 0.034 0.000 0.998 139 G CA 0.382 45.497 45.100 0.025 0.000 0.621 139 G HN 0.918 nan 8.290 nan 0.000 0.519 140 A N -0.988 121.841 122.820 0.015 0.000 2.239 140 A HA 0.942 5.261 4.320 -0.002 0.000 0.303 140 A C 0.435 178.035 177.584 0.026 0.000 1.114 140 A CA 0.999 53.049 52.037 0.022 0.000 0.871 140 A CB 1.330 20.321 19.000 -0.015 0.000 1.201 140 A HN 1.363 nan 8.150 nan 0.000 0.506 141 T N -1.696 112.880 114.554 0.036 0.000 2.754 141 T HA 0.683 5.032 4.350 -0.002 0.000 0.296 141 T C -0.733 173.989 174.700 0.036 0.000 1.205 141 T CA 0.224 62.344 62.100 0.033 0.000 1.009 141 T CB 1.196 70.086 68.868 0.037 0.000 1.368 141 T HN 1.866 nan 8.240 nan 0.000 0.509 142 S N 0.379 116.093 115.700 0.025 0.000 2.638 142 S HA 0.454 4.923 4.470 -0.002 0.000 0.274 142 S C 1.132 175.730 174.600 -0.004 0.000 1.157 142 S CA -0.893 57.316 58.200 0.014 0.000 0.826 142 S CB 1.109 64.316 63.200 0.011 0.000 1.139 142 S HN 0.727 nan 8.310 nan 0.000 0.474 143 M N 1.084 120.663 119.600 -0.034 0.000 2.159 143 M HA -0.070 4.409 4.480 -0.002 0.000 0.263 143 M C 2.254 178.540 176.300 -0.023 0.000 1.063 143 M CA 1.691 56.962 55.300 -0.048 0.000 1.110 143 M CB -0.523 31.998 32.600 -0.131 0.000 1.374 143 M HN 0.859 nan 8.290 nan 0.000 0.411 144 K N 1.145 121.530 120.400 -0.024 0.000 2.057 144 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 144 K C 1.759 178.362 176.600 0.005 0.000 1.050 144 K CA 1.129 57.411 56.287 -0.008 0.000 0.935 144 K CB -0.058 32.436 32.500 -0.010 0.000 0.715 144 K HN 0.298 nan 8.250 nan 0.000 0.439 145 L N 0.893 122.120 121.223 0.006 0.000 2.141 145 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 145 L C 2.295 179.173 176.870 0.015 0.000 1.094 145 L CA 0.841 55.688 54.840 0.011 0.000 0.763 145 L CB -0.225 41.841 42.059 0.013 0.000 0.908 145 L HN 0.198 nan 8.230 nan 0.000 0.437 146 E N 0.055 120.264 120.200 0.016 0.000 2.112 146 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 146 E C 2.195 178.810 176.600 0.025 0.000 0.979 146 E CA 0.952 57.364 56.400 0.021 0.000 0.814 146 E CB 0.114 29.827 29.700 0.021 0.000 0.762 146 E HN 0.494 nan 8.360 nan 0.000 0.460 147 L N -0.605 120.635 121.223 0.027 0.000 2.554 147 L HA 0.217 4.556 4.340 -0.002 0.000 0.225 147 L C 1.211 178.098 176.870 0.028 0.000 1.104 147 L CA 0.359 55.221 54.840 0.035 0.000 0.866 147 L CB 0.051 42.142 42.059 0.053 0.000 1.047 147 L HN 0.156 nan 8.230 nan 0.000 0.468 148 G N 1.284 110.096 108.800 0.021 0.000 2.221 148 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.265 148 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.265 148 G C 0.135 175.045 174.900 0.017 0.000 1.041 148 G CA 0.490 45.601 45.100 0.017 0.000 0.807 148 G HN 0.519 nan 8.290 nan 0.000 0.502 149 S N -2.090 113.621 115.700 0.019 0.000 2.565 149 S HA 0.625 5.094 4.470 -0.002 0.000 0.269 149 S C -0.844 173.767 174.600 0.017 0.000 1.153 149 S CA -0.619 57.593 58.200 0.020 0.000 0.835 149 S CB 2.129 65.346 63.200 0.028 0.000 1.122 149 S HN 0.561 nan 8.310 nan 0.000 0.462 150 E N 0.631 120.839 120.200 0.014 0.000 2.344 150 E HA 0.482 4.831 4.350 -0.002 0.000 0.270 150 E C -1.059 175.551 176.600 0.016 0.000 1.021 150 E CA -0.207 56.198 56.400 0.007 0.000 0.887 150 E CB 0.775 30.478 29.700 0.006 0.000 0.997 150 E HN 0.542 nan 8.360 nan 0.000 0.429 151 V N 7.340 127.253 119.914 -0.002 0.000 2.459 151 V HA 0.331 4.450 4.120 -0.002 0.000 0.295 151 V C -2.169 173.920 176.094 -0.008 0.000 1.029 151 V CA -2.159 60.147 62.300 0.009 0.000 0.874 151 V CB 1.635 33.420 31.823 -0.063 0.000 0.985 151 V HN 0.763 nan 8.190 nan 0.000 0.438 152 P HA 0.031 nan 4.420 nan 0.000 0.259 152 P C 0.658 177.955 177.300 -0.005 0.000 1.211 152 P CA -0.042 63.074 63.100 0.027 0.000 0.810 152 P CB 0.532 32.273 31.700 0.069 0.000 0.815 153 L N 5.388 126.585 121.223 -0.043 0.000 2.043 153 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 153 L C 1.755 178.615 176.870 -0.016 0.000 1.075 153 L CA 1.882 56.680 54.840 -0.071 0.000 0.752 153 L CB -1.179 40.824 42.059 -0.092 0.000 0.891 153 L HN 0.279 nan 8.230 nan 0.000 0.432 154 L N -1.392 119.828 121.223 -0.003 0.000 2.141 154 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 154 L C 2.409 179.362 176.870 0.138 0.000 1.094 154 L CA 1.792 56.657 54.840 0.042 0.000 0.763 154 L CB -0.678 41.369 42.059 -0.020 0.000 0.908 154 L HN 0.258 nan 8.230 nan 0.000 0.437 155 S N -1.210 114.563 115.700 0.122 0.000 2.383 155 S HA -0.129 4.340 4.470 -0.002 0.000 0.227 155 S C 1.926 176.672 174.600 0.243 0.000 1.026 155 S CA 1.350 59.670 58.200 0.200 0.000 0.981 155 S CB -0.342 63.018 63.200 0.268 0.000 0.818 155 S HN 0.356 nan 8.310 nan 0.000 0.472 156 V N 1.270 121.237 119.914 0.088 0.000 2.358 156 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 156 V C 1.837 177.945 176.094 0.023 0.000 1.047 156 V CA 1.622 63.875 62.300 -0.078 0.000 1.035 156 V CB -0.762 30.879 31.823 -0.303 0.000 0.658 156 V HN 0.504 nan 8.190 nan 0.000 0.452 157 F N 1.528 121.442 119.950 -0.060 0.000 2.069 157 F HA -0.197 4.328 4.527 -0.002 0.000 0.298 157 F C 2.628 178.424 175.800 -0.007 0.000 1.113 157 F CA 1.862 59.836 58.000 -0.044 0.000 1.214 157 F CB -0.289 38.684 39.000 -0.045 0.000 0.978 157 F HN -0.062 nan 8.300 nan 0.000 0.474 158 R N -0.288 120.289 120.500 0.128 0.000 2.091 158 R HA -0.187 4.152 4.340 -0.002 0.000 0.238 158 R C 2.631 178.900 176.300 -0.052 0.000 1.136 158 R CA 1.562 57.677 56.100 0.025 0.000 0.959 158 R CB -0.952 29.423 30.300 0.126 0.000 0.856 158 R HN 0.378 nan 8.270 nan 0.000 0.437 159 S N 0.900 116.617 115.700 0.029 0.000 2.356 159 S HA -0.138 4.331 4.470 -0.002 0.000 0.223 159 S C 1.921 176.504 174.600 -0.029 0.000 1.032 159 S CA 1.138 59.368 58.200 0.051 0.000 1.005 159 S CB -0.186 63.145 63.200 0.219 0.000 0.867 159 S HN 0.235 nan 8.310 nan 0.000 0.449 160 L N 1.646 122.816 121.223 -0.088 0.000 2.046 160 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 160 L C 2.106 178.862 176.870 -0.190 0.000 1.077 160 L CA 1.638 56.400 54.840 -0.130 0.000 0.747 160 L CB -0.683 41.282 42.059 -0.156 0.000 0.896 160 L HN 0.331 nan 8.230 nan 0.000 0.432 161 I N -0.646 119.725 120.570 -0.332 0.000 2.286 161 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 161 I C 2.348 178.366 176.117 -0.164 0.000 1.115 161 I CA 1.550 62.654 61.300 -0.327 0.000 1.392 161 I CB -1.760 35.914 38.000 -0.542 0.000 1.065 161 I HN 0.299 nan 8.210 nan 0.000 0.418 162 T N 1.412 115.892 114.554 -0.123 0.000 2.708 162 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 162 T C 1.759 176.440 174.700 -0.032 0.000 1.037 162 T CA 1.358 63.425 62.100 -0.055 0.000 1.146 162 T CB -0.186 68.663 68.868 -0.033 0.000 0.865 162 T HN 0.284 nan 8.240 nan 0.000 0.435 163 N N 1.231 119.910 118.700 -0.035 0.000 2.120 163 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 163 N C 1.937 177.442 175.510 -0.008 0.000 1.024 163 N CA 0.859 53.901 53.050 -0.014 0.000 0.852 163 N CB -0.504 37.977 38.487 -0.011 0.000 1.003 163 N HN 0.341 nan 8.380 nan 0.000 0.424 164 L N 0.644 121.845 121.223 -0.036 0.000 2.046 164 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 164 L C 2.067 178.955 176.870 0.030 0.000 1.077 164 L CA 1.218 56.042 54.840 -0.027 0.000 0.747 164 L CB -0.450 41.557 42.059 -0.086 0.000 0.896 164 L HN 0.091 nan 8.230 nan 0.000 0.432 165 D N -0.013 120.398 120.400 0.018 0.000 2.117 165 D HA -0.230 4.409 4.640 -0.002 0.000 0.197 165 D C 2.339 178.702 176.300 0.106 0.000 0.987 165 D CA 1.172 55.218 54.000 0.076 0.000 0.829 165 D CB 0.089 40.911 40.800 0.037 0.000 0.961 165 D HN 0.049 nan 8.370 nan 0.000 0.460 166 R N -0.311 120.226 120.500 0.062 0.000 2.066 166 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 166 R C 2.436 178.783 176.300 0.077 0.000 1.131 166 R CA 0.973 57.106 56.100 0.056 0.000 0.955 166 R CB -0.311 30.009 30.300 0.033 0.000 0.851 166 R HN 0.251 nan 8.270 nan 0.000 0.432 167 L N -0.327 120.947 121.223 0.086 0.000 2.046 167 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 167 L C 2.447 179.425 176.870 0.179 0.000 1.077 167 L CA 1.351 56.255 54.840 0.107 0.000 0.747 167 L CB -0.622 41.484 42.059 0.078 0.000 0.896 167 L HN 0.270 nan 8.230 nan 0.000 0.432 168 Y N 0.297 120.624 120.300 0.046 0.000 2.163 168 Y HA -0.228 4.320 4.550 -0.002 0.000 0.288 168 Y C 2.275 178.262 175.900 0.145 0.000 1.136 168 Y CA 1.312 59.462 58.100 0.082 0.000 1.147 168 Y CB -0.219 38.252 38.460 0.020 0.000 0.987 168 Y HN -0.051 nan 8.280 nan 0.000 0.509 169 L N 0.709 121.941 121.223 0.015 0.000 2.079 169 L HA -0.235 4.105 4.340 -0.002 0.000 0.210 169 L C 2.223 179.053 176.870 -0.067 0.000 1.081 169 L CA 2.166 56.956 54.840 -0.085 0.000 0.752 169 L CB -1.282 40.779 42.059 0.002 0.000 0.896 169 L HN 0.332 nan 8.230 nan 0.000 0.433 170 N N -0.902 117.804 118.700 0.009 0.000 2.216 170 N HA -0.240 4.499 4.740 -0.002 0.000 0.183 170 N C 1.855 177.375 175.510 0.016 0.000 1.017 170 N CA 0.834 53.891 53.050 0.012 0.000 0.861 170 N CB -0.249 38.264 38.487 0.043 0.000 0.986 170 N HN 0.268 nan 8.380 nan 0.000 0.428 171 F N 1.025 120.926 119.950 -0.082 0.000 2.161 171 F HA -0.036 4.490 4.527 -0.002 0.000 0.300 171 F C 1.640 177.367 175.800 -0.122 0.000 1.089 171 F CA 1.179 59.138 58.000 -0.069 0.000 1.282 171 F CB -0.223 38.768 39.000 -0.015 0.000 1.010 171 F HN 0.058 nan 8.300 nan 0.000 0.485 172 L N -0.079 121.006 121.223 -0.230 0.000 2.265 172 L HA -0.195 4.144 4.340 -0.002 0.000 0.215 172 L C 2.132 178.843 176.870 -0.265 0.000 1.117 172 L CA 1.438 56.092 54.840 -0.311 0.000 0.782 172 L CB -0.513 41.371 42.059 -0.292 0.000 0.914 172 L HN 0.182 nan 8.230 nan 0.000 0.441 173 K N -0.779 119.498 120.400 -0.204 0.000 2.262 173 K HA 0.127 4.446 4.320 -0.002 0.000 0.200 173 K C 0.284 176.790 176.600 -0.156 0.000 1.058 173 K CA 0.324 56.520 56.287 -0.150 0.000 0.974 173 K CB 0.422 32.864 32.500 -0.096 0.000 0.910 173 K HN 0.163 nan 8.250 nan 0.000 0.484 174 N N 1.996 120.604 118.700 -0.154 0.000 2.844 174 N HA 0.120 4.859 4.740 -0.002 0.000 0.268 174 N C -2.375 173.042 175.510 -0.155 0.000 1.574 174 N CA -1.027 51.948 53.050 -0.124 0.000 0.838 174 N CB 1.343 39.795 38.487 -0.059 0.000 1.177 174 N HN 0.022 nan 8.380 nan 0.000 0.495 175 P HA -0.079 nan 4.420 nan 0.000 0.229 175 P C 0.994 178.258 177.300 -0.059 0.000 1.150 175 P CA 0.852 63.703 63.100 -0.416 0.000 0.765 175 P CB 0.403 31.721 31.700 -0.637 0.000 0.783 176 M N -1.063 118.513 119.600 -0.041 0.000 2.510 176 M HA 0.035 4.514 4.480 -0.002 0.000 0.256 176 M C 1.157 177.487 176.300 0.051 0.000 1.132 176 M CA 0.736 56.043 55.300 0.013 0.000 1.105 176 M CB -1.187 31.399 32.600 -0.024 0.000 1.375 176 M HN -0.137 nan 8.290 nan 0.000 0.477 177 D N 1.206 121.636 120.400 0.049 0.000 2.123 177 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 177 D C 1.851 178.201 176.300 0.082 0.000 0.992 177 D CA 1.010 55.043 54.000 0.056 0.000 0.833 177 D CB -0.220 40.609 40.800 0.049 0.000 0.954 177 D HN 0.249 nan 8.370 nan 0.000 0.455 178 I N 0.574 121.232 120.570 0.146 0.000 2.423 178 I HA -0.207 3.962 4.170 -0.002 0.000 0.254 178 I C 1.952 178.122 176.117 0.090 0.000 1.151 178 I CA 0.927 62.317 61.300 0.149 0.000 1.421 178 I CB -0.139 38.011 38.000 0.249 0.000 1.079 178 I HN -0.003 nan 8.210 nan 0.000 0.431 179 L N 0.117 121.398 121.223 0.098 0.000 2.017 179 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 179 L C 2.259 179.117 176.870 -0.020 0.000 1.073 179 L CA 1.490 56.350 54.840 0.033 0.000 0.745 179 L CB -0.965 41.140 42.059 0.077 0.000 0.894 179 L HN 0.301 nan 8.230 nan 0.000 0.432 180 N N 0.060 118.763 118.700 0.006 0.000 2.244 180 N HA -0.107 4.632 4.740 -0.002 0.000 0.183 180 N C 1.957 177.457 175.510 -0.016 0.000 1.016 180 N CA 1.074 54.121 53.050 -0.005 0.000 0.866 180 N CB -0.090 38.401 38.487 0.006 0.000 0.980 180 N HN 0.341 nan 8.380 nan 0.000 0.430 181 L N 0.399 121.616 121.223 -0.010 0.000 2.093 181 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 181 L C 2.231 179.074 176.870 -0.045 0.000 1.085 181 L CA 0.686 55.518 54.840 -0.013 0.000 0.755 181 L CB -0.344 41.720 42.059 0.008 0.000 0.904 181 L HN -0.048 nan 8.230 nan 0.000 0.435 182 V N -0.204 119.651 119.914 -0.098 0.000 2.307 182 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 182 V C 2.592 178.614 176.094 -0.119 0.000 1.045 182 V CA 1.604 63.797 62.300 -0.179 0.000 1.024 182 V CB -0.612 30.928 31.823 -0.471 0.000 0.651 182 V HN 0.409 nan 8.190 nan 0.000 0.449 183 R N 0.245 120.688 120.500 -0.095 0.000 2.103 183 R HA -0.181 4.158 4.340 -0.002 0.000 0.242 183 R C 1.889 178.172 176.300 -0.028 0.000 1.142 183 R CA 1.780 57.851 56.100 -0.048 0.000 0.960 183 R CB -0.496 29.786 30.300 -0.029 0.000 0.858 183 R HN 0.555 nan 8.270 nan 0.000 0.439 184 D N -0.122 120.262 120.400 -0.026 0.000 2.363 184 D HA -0.036 4.603 4.640 -0.002 0.000 0.220 184 D C 0.645 176.935 176.300 -0.017 0.000 0.994 184 D CA 0.746 54.737 54.000 -0.016 0.000 0.890 184 D CB 0.034 40.828 40.800 -0.011 0.000 0.906 184 D HN 0.228 nan 8.370 nan 0.000 0.530 185 N N 0.186 118.872 118.700 -0.023 0.000 2.197 185 N HA 0.104 4.843 4.740 -0.002 0.000 0.228 185 N C 0.207 175.709 175.510 -0.015 0.000 1.212 185 N CA -0.005 53.033 53.050 -0.020 0.000 0.883 185 N CB 1.231 39.707 38.487 -0.019 0.000 1.107 185 N HN 0.306 nan 8.380 nan 0.000 0.519 186 M N -1.105 118.491 119.600 -0.006 0.000 2.705 186 M HA 0.560 5.039 4.480 -0.002 0.000 0.311 186 M C -0.696 175.627 176.300 0.038 0.000 1.214 186 M CA -0.658 54.659 55.300 0.029 0.000 0.920 186 M CB 1.584 34.213 32.600 0.048 0.000 1.687 186 M HN -0.265 nan 8.290 nan 0.000 0.481 187 I N 3.166 123.784 120.570 0.080 0.000 2.363 187 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 187 I C -0.697 175.502 176.117 0.137 0.000 1.075 187 I CA -0.064 61.278 61.300 0.069 0.000 1.333 187 I CB 0.057 38.088 38.000 0.052 0.000 1.415 187 I HN 0.589 nan 8.210 nan 0.000 0.502 188 L N 4.375 125.647 121.223 0.082 0.000 2.277 188 L HA 0.648 4.987 4.340 -0.002 0.000 0.254 188 L C 1.014 177.926 176.870 0.070 0.000 1.044 188 L CA -0.781 54.109 54.840 0.084 0.000 0.842 188 L CB 1.789 43.877 42.059 0.049 0.000 1.422 188 L HN 0.730 nan 8.230 nan 0.000 0.422 189 G N 0.638 109.477 108.800 0.065 0.000 2.153 189 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.252 189 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.252 189 G C -0.264 174.676 174.900 0.066 0.000 0.994 189 G CA 0.290 45.422 45.100 0.054 0.000 0.698 189 G HN 0.705 nan 8.290 nan 0.000 0.521 190 V N -3.333 116.641 119.914 0.101 0.000 2.960 190 V HA 0.874 4.993 4.120 -0.002 0.000 0.315 190 V C 0.481 176.665 176.094 0.151 0.000 1.087 190 V CA -1.253 61.116 62.300 0.115 0.000 0.982 190 V CB 1.768 33.663 31.823 0.119 0.000 1.039 190 V HN 0.519 nan 8.190 nan 0.000 0.437 191 R N 1.427 122.007 120.500 0.133 0.000 2.441 191 R HA 0.710 5.049 4.340 -0.002 0.000 0.284 191 R C -0.630 175.772 176.300 0.171 0.000 1.070 191 R CA 0.030 56.203 56.100 0.123 0.000 1.047 191 R CB 1.326 31.675 30.300 0.081 0.000 1.016 191 R HN 1.179 nan 8.270 nan 0.000 0.477 192 V N 0.150 120.124 119.914 0.101 0.000 3.114 192 V HA 0.611 4.730 4.120 -0.002 0.000 0.308 192 V C -1.343 174.718 176.094 -0.055 0.000 1.168 192 V CA -1.109 61.212 62.300 0.035 0.000 1.015 192 V CB 1.968 33.781 31.823 -0.016 0.000 1.050 192 V HN 0.844 nan 8.190 nan 0.000 0.433 193 K N 2.477 122.811 120.400 -0.110 0.000 2.345 193 K HA 0.654 4.973 4.320 -0.002 0.000 0.255 193 K C -1.455 174.992 176.600 -0.256 0.000 0.934 193 K CA -0.849 55.331 56.287 -0.178 0.000 0.801 193 K CB 1.819 34.259 32.500 -0.101 0.000 1.137 193 K HN 0.734 nan 8.250 nan 0.000 0.424 194 I N 6.387 126.678 120.570 -0.465 0.000 2.304 194 I HA 0.202 4.372 4.170 -0.002 0.000 0.291 194 I C 0.286 176.245 176.117 -0.264 0.000 1.018 194 I CA -0.483 60.561 61.300 -0.426 0.000 1.260 194 I CB 0.566 38.093 38.000 -0.789 0.000 1.390 194 I HN 0.610 nan 8.210 nan 0.000 0.475 195 L N 5.214 126.359 121.223 -0.129 0.000 2.468 195 L HA 0.786 5.125 4.340 -0.002 0.000 0.254 195 L C 1.028 177.881 176.870 -0.028 0.000 1.171 195 L CA -0.211 54.590 54.840 -0.066 0.000 0.809 195 L CB 0.712 42.747 42.059 -0.040 0.000 1.155 195 L HN 0.826 nan 8.230 nan 0.000 0.473 196 G N 0.511 109.307 108.800 -0.007 0.000 2.526 196 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.250 196 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.250 196 G C -1.131 173.786 174.900 0.027 0.000 1.289 196 G CA -0.833 44.274 45.100 0.012 0.000 0.947 196 G HN 0.560 nan 8.290 nan 0.000 0.517 197 D N 1.219 121.640 120.400 0.035 0.000 2.493 197 D HA 0.465 5.104 4.640 -0.002 0.000 0.240 197 D C 1.398 177.739 176.300 0.069 0.000 1.142 197 D CA 2.072 56.097 54.000 0.043 0.000 0.872 197 D CB 0.444 41.266 40.800 0.036 0.000 1.173 197 D HN 2.006 nan 8.370 nan 0.000 0.467 198 G N 2.330 111.175 108.800 0.075 0.000 2.221 198 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.265 198 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.265 198 G C 0.448 175.466 174.900 0.197 0.000 1.041 198 G CA 0.536 45.703 45.100 0.113 0.000 0.807 198 G HN 0.740 nan 8.290 nan 0.000 0.502 199 S N -0.603 115.173 115.700 0.128 0.000 2.560 199 S HA 0.642 5.111 4.470 -0.002 0.000 0.276 199 S C 0.080 174.800 174.600 0.199 0.000 1.350 199 S CA 0.632 58.881 58.200 0.083 0.000 1.024 199 S CB 1.009 64.210 63.200 0.002 0.000 0.864 199 S HN 1.837 nan 8.310 nan 0.000 0.536 200 F N -2.270 117.685 119.950 0.009 0.000 2.773 200 F HA 0.780 5.306 4.527 -0.002 0.000 0.314 200 F C -1.085 174.719 175.800 0.008 0.000 1.160 200 F CA -1.168 56.836 58.000 0.006 0.000 0.920 200 F CB 0.994 39.995 39.000 0.002 0.000 1.323 200 F HN 0.601 nan 8.300 nan 0.000 0.457 201 E N 0.284 120.592 120.200 0.179 0.000 2.336 201 E HA 0.794 5.143 4.350 -0.002 0.000 0.267 201 E C -0.584 176.126 176.600 0.184 0.000 0.906 201 E CA -1.344 55.099 56.400 0.072 0.000 0.781 201 E CB 2.631 32.357 29.700 0.045 0.000 1.261 201 E HN 1.143 nan 8.360 nan 0.000 0.436 202 G N 0.463 109.333 108.800 0.117 0.000 2.320 202 G HA2 0.252 4.211 3.960 -0.002 0.000 0.296 202 G HA3 0.252 4.211 3.960 -0.002 0.000 0.296 202 G C -1.615 173.338 174.900 0.089 0.000 1.306 202 G CA -0.893 44.280 45.100 0.122 0.000 0.836 202 G HN 0.271 nan 8.290 nan 0.000 0.517 203 I N 1.538 122.155 120.570 0.078 0.000 2.342 203 I HA 0.496 4.665 4.170 -0.002 0.000 0.291 203 I C 1.065 177.218 176.117 0.060 0.000 1.010 203 I CA -0.615 60.727 61.300 0.069 0.000 1.308 203 I CB 0.949 38.981 38.000 0.054 0.000 1.400 203 I HN 0.720 nan 8.210 nan 0.000 0.488 204 A N 6.868 129.729 122.820 0.068 0.000 2.457 204 A HA 0.215 4.534 4.320 -0.002 0.000 0.298 204 A C 1.149 178.751 177.584 0.030 0.000 1.288 204 A CA -0.297 51.762 52.037 0.036 0.000 0.956 204 A CB -0.100 18.944 19.000 0.072 0.000 1.135 204 A HN 0.720 nan 8.150 nan 0.000 0.535 205 E N 1.144 121.348 120.200 0.007 0.000 2.076 205 E HA 0.021 4.370 4.350 -0.002 0.000 0.190 205 E C 0.162 176.762 176.600 0.000 0.000 0.979 205 E CA 1.201 57.606 56.400 0.008 0.000 0.807 205 E CB 0.175 29.879 29.700 0.005 0.000 0.761 205 E HN 0.884 nan 8.360 nan 0.000 0.454 206 D N -1.640 118.746 120.400 -0.022 0.000 2.893 206 D HA 0.195 4.834 4.640 -0.002 0.000 0.346 206 D C -1.554 174.717 176.300 -0.049 0.000 1.402 206 D CA -0.577 53.410 54.000 -0.020 0.000 0.815 206 D CB 0.506 41.305 40.800 -0.001 0.000 1.403 206 D HN -0.035 nan 8.370 nan 0.000 0.484 207 I N -0.705 119.858 120.570 -0.012 0.000 2.569 207 I HA 0.683 4.853 4.170 -0.002 0.000 0.296 207 I C -0.441 175.727 176.117 0.085 0.000 1.028 207 I CA -0.885 60.434 61.300 0.031 0.000 1.082 207 I CB 1.770 39.827 38.000 0.095 0.000 1.264 207 I HN 0.328 nan 8.210 nan 0.000 0.429 208 D N 3.304 123.787 120.400 0.137 0.000 2.478 208 D HA 0.050 4.689 4.640 -0.002 0.000 0.274 208 D C 0.756 177.183 176.300 0.212 0.000 1.234 208 D CA -0.249 53.847 54.000 0.161 0.000 1.069 208 D CB 0.271 41.175 40.800 0.172 0.000 1.113 208 D HN 0.720 nan 8.370 nan 0.000 0.571 209 D N -1.038 119.491 120.400 0.215 0.000 2.351 209 D HA -0.175 4.464 4.640 -0.002 0.000 0.216 209 D C 0.854 177.182 176.300 0.047 0.000 0.968 209 D CA 0.638 54.711 54.000 0.121 0.000 0.899 209 D CB -0.395 40.443 40.800 0.064 0.000 0.907 209 D HN 0.304 nan 8.370 nan 0.000 0.514 210 F N -0.259 119.791 119.950 0.167 0.000 2.653 210 F HA 0.381 4.907 4.527 -0.001 0.000 0.304 210 F C 1.992 177.994 175.800 0.337 0.000 1.092 210 F CA 0.105 58.223 58.000 0.196 0.000 1.279 210 F CB 0.903 39.970 39.000 0.111 0.000 1.044 210 F HN 0.144 nan 8.300 nan 0.000 0.564 211 G N 0.933 110.076 108.800 0.572 0.000 2.159 211 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.256 211 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.256 211 G C 0.509 175.955 174.900 0.910 0.000 0.977 211 G CA -0.428 45.203 45.100 0.885 0.000 0.652 211 G HN 0.311 nan 8.290 nan 0.000 0.531 212 R N -0.504 120.291 120.500 0.491 0.000 2.543 212 R HA 0.464 4.803 4.340 -0.002 0.000 0.277 212 R C 0.287 176.607 176.300 0.032 0.000 1.074 212 R CA -0.692 55.585 56.100 0.296 0.000 1.076 212 R CB 0.814 31.190 30.300 0.127 0.000 0.993 212 R HN 0.195 nan 8.270 nan 0.000 0.459 213 L N 4.492 125.466 121.223 -0.415 0.000 2.360 213 L HA 0.177 4.516 4.340 -0.002 0.000 0.276 213 L C -0.551 176.133 176.870 -0.310 0.000 1.121 213 L CA 0.231 54.633 54.840 -0.729 0.000 0.845 213 L CB 0.576 41.710 42.059 -1.541 0.000 1.143 213 L HN 0.430 nan 8.230 nan 0.000 0.452 214 I N 7.245 127.706 120.570 -0.180 0.000 2.304 214 I HA 0.282 4.451 4.170 -0.002 0.000 0.291 214 I C 0.094 176.180 176.117 -0.052 0.000 1.018 214 I CA -0.124 61.129 61.300 -0.078 0.000 1.260 214 I CB 0.632 38.610 38.000 -0.037 0.000 1.390 214 I HN 0.515 nan 8.210 nan 0.000 0.475 215 I N 6.336 126.905 120.570 -0.002 0.000 2.433 215 I HA 0.404 4.573 4.170 -0.002 0.000 0.292 215 I C 0.394 176.542 176.117 0.051 0.000 1.001 215 I CA -0.789 60.547 61.300 0.060 0.000 1.119 215 I CB 1.990 40.112 38.000 0.204 0.000 1.289 215 I HN 0.473 nan 8.210 nan 0.000 0.438 216 R N 6.267 126.796 120.500 0.049 0.000 2.215 216 R HA 0.491 4.830 4.340 -0.002 0.000 0.336 216 R C -1.206 175.125 176.300 0.052 0.000 0.996 216 R CA -0.744 55.375 56.100 0.031 0.000 0.847 216 R CB 0.694 31.008 30.300 0.022 0.000 1.127 216 R HN 0.467 nan 8.270 nan 0.000 0.465 217 L N 3.294 124.540 121.223 0.038 0.000 2.453 217 L HA 0.069 4.408 4.340 -0.002 0.000 0.261 217 L C 1.279 178.171 176.870 0.036 0.000 1.179 217 L CA 0.380 55.254 54.840 0.057 0.000 0.813 217 L CB 0.808 42.879 42.059 0.020 0.000 1.110 217 L HN 0.640 nan 8.230 nan 0.000 0.466 218 D N -0.436 119.990 120.400 0.043 0.000 2.221 218 D HA -0.157 4.482 4.640 -0.002 0.000 0.204 218 D C 1.925 178.235 176.300 0.017 0.000 0.982 218 D CA 1.600 55.618 54.000 0.030 0.000 0.857 218 D CB 0.008 40.828 40.800 0.033 0.000 0.934 218 D HN 0.682 nan 8.370 nan 0.000 0.475 219 S N -1.218 114.489 115.700 0.011 0.000 2.555 219 S HA 0.171 4.640 4.470 -0.002 0.000 0.230 219 S C 1.815 176.411 174.600 -0.006 0.000 0.978 219 S CA 0.863 59.063 58.200 0.000 0.000 0.934 219 S CB 0.269 63.465 63.200 -0.007 0.000 0.766 219 S HN 0.347 nan 8.310 nan 0.000 0.533 220 G N 0.827 109.625 108.800 -0.005 0.000 2.213 220 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 220 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 220 G C -0.125 174.762 174.900 -0.021 0.000 0.991 220 G CA 0.113 45.208 45.100 -0.008 0.000 0.629 220 G HN 0.705 nan 8.290 nan 0.000 0.517 221 E N 0.512 120.691 120.200 -0.034 0.000 2.413 221 E HA 0.383 4.732 4.350 -0.002 0.000 0.263 221 E C -0.233 176.326 176.600 -0.068 0.000 1.015 221 E CA -0.065 56.299 56.400 -0.061 0.000 0.916 221 E CB 0.692 30.338 29.700 -0.091 0.000 0.947 221 E HN 0.174 nan 8.360 nan 0.000 0.440 222 V N 5.288 125.157 119.914 -0.075 0.000 2.409 222 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 222 V C -0.211 175.819 176.094 -0.108 0.000 1.020 222 V CA -0.558 61.700 62.300 -0.069 0.000 0.848 222 V CB 1.587 33.385 31.823 -0.042 0.000 0.990 222 V HN 0.630 nan 8.190 nan 0.000 0.430 223 K N 3.744 124.067 120.400 -0.128 0.000 2.259 223 K HA 0.641 4.960 4.320 -0.002 0.000 0.249 223 K C -0.917 175.646 176.600 -0.061 0.000 0.942 223 K CA -0.924 55.263 56.287 -0.166 0.000 0.816 223 K CB 2.463 34.708 32.500 -0.424 0.000 1.155 223 K HN 0.516 nan 8.250 nan 0.000 0.428 224 K N 1.879 122.250 120.400 -0.048 0.000 2.339 224 K HA 0.322 4.641 4.320 -0.002 0.000 0.264 224 K C -0.894 175.713 176.600 0.013 0.000 0.986 224 K CA -0.723 55.549 56.287 -0.025 0.000 0.866 224 K CB 1.771 34.251 32.500 -0.033 0.000 1.103 224 K HN 0.178 nan 8.250 nan 0.000 0.441 225 V N 5.266 125.183 119.914 0.004 0.000 2.383 225 V HA 0.299 4.418 4.120 -0.002 0.000 0.275 225 V C 0.354 176.554 176.094 0.176 0.000 1.036 225 V CA -0.945 61.403 62.300 0.081 0.000 0.889 225 V CB 0.526 32.363 31.823 0.024 0.000 0.985 225 V HN 0.664 nan 8.190 nan 0.000 0.459 226 I N 2.973 123.659 120.570 0.195 0.000 2.532 226 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 226 I C -0.326 175.983 176.117 0.320 0.000 1.014 226 I CA -0.647 60.728 61.300 0.125 0.000 1.340 226 I CB 0.740 38.718 38.000 -0.036 0.000 1.422 226 I HN 0.659 nan 8.210 nan 0.000 0.528 227 Y N 3.348 123.861 120.300 0.356 0.000 2.313 227 Y HA 0.881 5.430 4.550 -0.001 0.000 0.332 227 Y C 0.492 176.347 175.900 -0.075 0.000 1.071 227 Y CA -0.441 57.621 58.100 -0.063 0.000 1.169 227 Y CB 0.896 39.003 38.460 -0.588 0.000 1.192 227 Y HN 0.920 nan 8.280 nan 0.000 0.487 228 G N 1.836 110.685 108.800 0.082 0.000 3.141 228 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.140 228 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.140 228 G C -0.893 174.017 174.900 0.016 0.000 1.162 228 G CA -0.442 44.684 45.100 0.043 0.000 1.485 228 G HN 0.400 nan 8.290 nan 0.000 0.713 229 D N 1.401 121.816 120.400 0.025 0.000 2.706 229 D HA 0.453 5.092 4.640 -0.002 0.000 0.236 229 D C 0.275 176.595 176.300 0.034 0.000 1.231 229 D CA 0.036 54.047 54.000 0.018 0.000 0.828 229 D CB 0.977 41.786 40.800 0.015 0.000 1.015 229 D HN 0.174 nan 8.370 nan 0.000 0.484 230 V N 0.399 120.342 119.914 0.049 0.000 2.567 230 V HA 0.367 4.486 4.120 -0.002 0.000 0.289 230 V C 0.572 176.699 176.094 0.055 0.000 1.049 230 V CA -0.476 61.874 62.300 0.084 0.000 0.969 230 V CB 1.808 33.745 31.823 0.191 0.000 0.995 230 V HN 0.031 nan 8.190 nan 0.000 0.471 231 S N 5.022 120.748 115.700 0.043 0.000 2.530 231 S HA 0.648 5.118 4.470 -0.002 0.000 0.322 231 S C -0.655 173.943 174.600 -0.003 0.000 1.085 231 S CA -0.393 57.816 58.200 0.014 0.000 1.096 231 S CB 1.130 64.330 63.200 -0.000 0.000 0.988 231 S HN 0.644 nan 8.310 nan 0.000 0.466 232 L N 4.049 125.264 121.223 -0.013 0.000 2.346 232 L HA 0.696 5.036 4.340 -0.002 0.000 0.276 232 L C -0.495 176.281 176.870 -0.157 0.000 1.006 232 L CA -0.650 54.145 54.840 -0.074 0.000 0.817 232 L CB 1.276 43.326 42.059 -0.015 0.000 1.272 232 L HN 0.604 nan 8.230 nan 0.000 0.421 233 R N 3.810 124.206 120.500 -0.173 0.000 2.621 233 R HA 0.439 4.778 4.340 -0.002 0.000 0.292 233 R C -1.710 174.510 176.300 -0.133 0.000 0.969 233 R CA -0.618 55.399 56.100 -0.140 0.000 0.887 233 R CB 1.278 31.546 30.300 -0.052 0.000 1.180 233 R HN 0.480 nan 8.270 nan 0.000 0.450 234 F N 4.270 124.247 119.950 0.044 0.000 2.427 234 F HA 0.311 4.837 4.527 -0.002 0.000 0.352 234 F C 0.483 176.275 175.800 -0.013 0.000 1.100 234 F CA -0.114 57.905 58.000 0.031 0.000 1.191 234 F CB 0.759 39.785 39.000 0.043 0.000 1.128 234 F HN 0.262 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.339 121.223 0.194 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.892 54.840 0.086 0.000 0.813 235 L CB 0.000 42.095 42.059 0.059 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502