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 2e1h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK GIAGVLVEGK 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 -0.027 0.000 1.302 2 L N 1.472 122.693 121.223 -0.002 0.000 2.341 2 L HA 0.470 4.809 4.340 -0.002 0.000 0.214 2 L C 1.406 178.295 176.870 0.031 0.000 1.115 2 L CA 0.906 55.754 54.840 0.013 0.000 0.820 2 L CB -0.336 41.743 42.059 0.032 0.000 0.944 2 L HN 0.852 nan 8.230 nan 0.000 0.452 3 G N 1.546 110.361 108.800 0.026 0.000 2.323 3 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.292 3 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.292 3 G C 0.155 175.077 174.900 0.035 0.000 1.040 3 G CA -0.071 45.045 45.100 0.026 0.000 0.942 3 G HN 0.234 nan 8.290 nan 0.000 0.506 4 L N -1.108 120.143 121.223 0.048 0.000 2.426 4 L HA 0.298 4.637 4.340 -0.002 0.000 0.271 4 L C 1.488 178.377 176.870 0.032 0.000 1.169 4 L CA 0.080 54.949 54.840 0.049 0.000 0.836 4 L CB 0.810 42.910 42.059 0.069 0.000 1.112 4 L HN 0.170 nan 8.230 nan 0.000 0.465 5 K N 0.458 120.872 120.400 0.024 0.000 2.373 5 K HA 0.107 4.427 4.320 -0.002 0.000 0.202 5 K C 0.436 177.047 176.600 0.018 0.000 1.025 5 K CA -0.143 56.156 56.287 0.019 0.000 1.115 5 K CB 0.389 32.898 32.500 0.015 0.000 0.858 5 K HN 0.767 nan 8.250 nan 0.000 0.525 6 T N -1.703 112.861 114.554 0.017 0.000 2.856 6 T HA 0.073 4.422 4.350 -0.002 0.000 0.306 6 T C 1.214 175.930 174.700 0.027 0.000 1.062 6 T CA -0.356 61.754 62.100 0.017 0.000 1.083 6 T CB 1.526 70.398 68.868 0.006 0.000 0.984 6 T HN -0.149 nan 8.240 nan 0.000 0.542 7 S N 0.677 116.398 115.700 0.036 0.000 2.371 7 S HA 0.167 4.636 4.470 -0.002 0.000 0.221 7 S C 1.635 176.269 174.600 0.056 0.000 1.036 7 S CA 0.356 58.582 58.200 0.043 0.000 0.965 7 S CB -0.295 62.932 63.200 0.046 0.000 0.845 7 S HN 0.712 nan 8.310 nan 0.000 0.475 8 I N -0.063 120.552 120.570 0.075 0.000 3.650 8 I HA 0.263 4.432 4.170 -0.002 0.000 0.261 8 I C -0.206 175.935 176.117 0.039 0.000 1.154 8 I CA 0.070 61.421 61.300 0.085 0.000 1.418 8 I CB 0.216 38.325 38.000 0.183 0.000 1.539 8 I HN 0.037 nan 8.210 nan 0.000 0.449 9 I N 2.504 123.086 120.570 0.019 0.000 2.505 9 I HA 0.161 4.331 4.170 -0.002 0.000 0.287 9 I C 1.035 177.136 176.117 -0.026 0.000 1.104 9 I CA 0.687 61.961 61.300 -0.044 0.000 1.387 9 I CB 0.357 38.300 38.000 -0.095 0.000 1.404 9 I HN 0.569 nan 8.210 nan 0.000 0.528 10 G N 5.241 114.038 108.800 -0.005 0.000 2.179 10 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 10 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 10 G C 1.115 176.046 174.900 0.052 0.000 0.990 10 G CA -0.261 44.860 45.100 0.036 0.000 0.646 10 G HN 0.638 nan 8.290 nan 0.000 0.517 11 R N -0.323 120.199 120.500 0.037 0.000 2.120 11 R HA 0.035 4.374 4.340 -0.002 0.000 0.234 11 R C 1.138 177.466 176.300 0.046 0.000 1.123 11 R CA 1.062 57.186 56.100 0.039 0.000 0.975 11 R CB 0.010 30.330 30.300 0.034 0.000 0.866 11 R HN 0.365 nan 8.270 nan 0.000 0.446 12 R N 0.004 120.535 120.500 0.051 0.000 2.686 12 R HA 0.457 4.796 4.340 -0.002 0.000 0.283 12 R C -1.431 174.922 176.300 0.088 0.000 0.978 12 R CA -0.623 55.513 56.100 0.060 0.000 0.897 12 R CB 2.924 33.253 30.300 0.049 0.000 1.192 12 R HN -0.164 nan 8.270 nan 0.000 0.457 13 V N 4.338 124.311 119.914 0.098 0.000 2.577 13 V HA 0.473 4.592 4.120 -0.002 0.000 0.303 13 V C -0.450 175.704 176.094 0.100 0.000 1.042 13 V CA -0.673 61.706 62.300 0.132 0.000 0.872 13 V CB 2.174 34.093 31.823 0.160 0.000 0.998 13 V HN 0.618 nan 8.190 nan 0.000 0.423 14 I N 5.227 125.873 120.570 0.128 0.000 2.354 14 I HA 0.391 4.560 4.170 -0.002 0.000 0.286 14 I C -0.952 175.230 176.117 0.109 0.000 1.007 14 I CA -0.654 60.690 61.300 0.073 0.000 1.167 14 I CB 1.163 39.234 38.000 0.118 0.000 1.320 14 I HN 0.685 nan 8.210 nan 0.000 0.458 15 Y N 7.772 128.002 120.300 -0.117 0.000 2.323 15 Y HA 0.630 5.180 4.550 -0.000 0.000 0.331 15 Y C -1.565 174.224 175.900 -0.184 0.000 1.092 15 Y CA -0.654 57.405 58.100 -0.069 0.000 1.150 15 Y CB 0.987 39.373 38.460 -0.123 0.000 1.200 15 Y HN 0.303 nan 8.280 nan 0.000 0.472 16 F N 4.090 123.427 119.950 -1.023 0.000 2.540 16 F HA 0.357 4.884 4.527 -0.001 0.000 0.317 16 F C 0.946 176.116 175.800 -1.050 0.000 1.104 16 F CA -0.755 56.717 58.000 -0.880 0.000 0.913 16 F CB 2.338 41.042 39.000 -0.494 0.000 1.170 16 F HN 0.594 nan 8.300 nan 0.000 0.450 17 Q N 0.713 120.199 119.800 -0.523 0.000 2.119 17 Q HA -0.086 4.253 4.340 -0.002 0.000 0.201 17 Q C 0.119 176.069 176.000 -0.084 0.000 0.972 17 Q CA 1.302 56.976 55.803 -0.215 0.000 0.847 17 Q CB 0.454 29.162 28.738 -0.049 0.000 0.903 17 Q HN 0.687 nan 8.270 nan 0.000 0.433 18 E N -0.408 119.759 120.200 -0.055 0.000 2.343 18 E HA 0.558 4.907 4.350 -0.002 0.000 0.278 18 E C -1.842 174.713 176.600 -0.075 0.000 0.910 18 E CA -0.386 55.986 56.400 -0.046 0.000 0.757 18 E CB 1.759 31.442 29.700 -0.028 0.000 1.218 18 E HN 0.079 nan 8.360 nan 0.000 0.435 19 I N 2.074 122.545 120.570 -0.165 0.000 3.102 19 I HA 0.259 4.428 4.170 -0.002 0.000 0.310 19 I C 1.078 177.072 176.117 -0.205 0.000 1.246 19 I CA -0.350 60.773 61.300 -0.294 0.000 0.979 19 I CB 2.300 39.914 38.000 -0.644 0.000 1.267 19 I HN 0.868 nan 8.210 nan 0.000 0.451 20 T N 0.515 114.962 114.554 -0.178 0.000 2.732 20 T HA 0.030 4.379 4.350 -0.002 0.000 0.261 20 T C 0.604 175.227 174.700 -0.128 0.000 1.040 20 T CA 0.965 62.997 62.100 -0.112 0.000 1.145 20 T CB -0.209 68.621 68.868 -0.063 0.000 0.866 20 T HN 0.644 nan 8.240 nan 0.000 0.427 21 S N 0.203 115.813 115.700 -0.150 0.000 2.563 21 S HA 0.406 4.875 4.470 -0.002 0.000 0.279 21 S C 0.777 175.283 174.600 -0.157 0.000 1.155 21 S CA 0.070 58.182 58.200 -0.146 0.000 0.928 21 S CB 1.320 64.465 63.200 -0.092 0.000 1.107 21 S HN 0.484 nan 8.310 nan 0.000 0.462 22 T N 2.347 116.804 114.554 -0.161 0.000 2.867 22 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 22 T C 1.421 176.094 174.700 -0.045 0.000 1.057 22 T CA 1.702 63.729 62.100 -0.122 0.000 1.136 22 T CB -0.734 68.093 68.868 -0.069 0.000 0.874 22 T HN 0.553 nan 8.240 nan 0.000 0.466 23 N N 1.155 119.803 118.700 -0.086 0.000 2.142 23 N HA -0.036 4.703 4.740 -0.002 0.000 0.186 23 N C 2.070 177.554 175.510 -0.043 0.000 1.023 23 N CA 1.035 54.036 53.050 -0.081 0.000 0.852 23 N CB -0.227 38.172 38.487 -0.147 0.000 0.998 23 N HN 0.385 nan 8.380 nan 0.000 0.424 24 E N -0.237 119.944 120.200 -0.032 0.000 2.077 24 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 24 E C 1.732 178.336 176.600 0.006 0.000 0.989 24 E CA 0.536 56.931 56.400 -0.008 0.000 0.800 24 E CB -0.424 29.277 29.700 0.003 0.000 0.746 24 E HN 0.377 nan 8.360 nan 0.000 0.452 25 F N 1.458 121.340 119.950 -0.113 0.000 2.134 25 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 25 F C 2.237 178.009 175.800 -0.047 0.000 1.097 25 F CA 1.509 59.454 58.000 -0.092 0.000 1.264 25 F CB -0.284 38.605 39.000 -0.184 0.000 1.001 25 F HN -0.014 nan 8.300 nan 0.000 0.479 26 A N 0.063 122.907 122.820 0.040 0.000 1.933 26 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 26 A C 2.206 179.723 177.584 -0.112 0.000 1.175 26 A CA 1.829 53.846 52.037 -0.034 0.000 0.628 26 A CB -0.600 18.406 19.000 0.010 0.000 0.814 26 A HN 0.470 nan 8.150 nan 0.000 0.444 27 K N -0.613 119.732 120.400 -0.092 0.000 2.031 27 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 27 K C 1.934 178.474 176.600 -0.100 0.000 1.049 27 K CA 1.679 57.918 56.287 -0.080 0.000 0.939 27 K CB -0.316 32.153 32.500 -0.052 0.000 0.717 27 K HN 0.650 nan 8.250 nan 0.000 0.438 28 T N -1.579 112.891 114.554 -0.139 0.000 3.148 28 T HA 0.117 4.466 4.350 -0.002 0.000 0.253 28 T C 0.444 175.020 174.700 -0.206 0.000 1.134 28 T CA -0.355 61.660 62.100 -0.142 0.000 1.051 28 T CB 0.130 68.926 68.868 -0.120 0.000 0.959 28 T HN -0.160 nan 8.240 nan 0.000 0.525 29 S N 0.584 116.107 115.700 -0.294 0.000 2.513 29 S HA 0.485 4.954 4.470 -0.002 0.000 0.299 29 S C -1.372 173.144 174.600 -0.140 0.000 1.087 29 S CA -0.881 57.140 58.200 -0.298 0.000 1.012 29 S CB 1.145 63.941 63.200 -0.673 0.000 1.044 29 S HN 0.393 nan 8.310 nan 0.000 0.485 30 Y N 3.462 123.693 120.300 -0.116 0.000 2.436 30 Y HA 0.543 5.092 4.550 -0.002 0.000 0.336 30 Y C -0.991 174.886 175.900 -0.038 0.000 1.049 30 Y CA -0.193 57.871 58.100 -0.060 0.000 1.294 30 Y CB -0.081 38.358 38.460 -0.035 0.000 1.179 30 Y HN 0.490 nan 8.280 nan 0.000 0.520 31 L N 6.311 127.083 121.223 -0.752 0.000 2.455 31 L HA 0.352 4.691 4.340 -0.002 0.000 0.264 31 L C -0.589 175.938 176.870 -0.571 0.000 0.968 31 L CA -1.277 53.273 54.840 -0.484 0.000 0.827 31 L CB 2.331 44.268 42.059 -0.202 0.000 1.317 31 L HN 0.639 nan 8.230 nan 0.000 0.407 32 E N 1.187 121.181 120.200 -0.343 0.000 2.418 32 E HA 0.081 4.430 4.350 -0.002 0.000 0.261 32 E C -0.290 176.231 176.600 -0.131 0.000 1.070 32 E CA -0.596 55.685 56.400 -0.199 0.000 0.931 32 E CB 1.000 30.668 29.700 -0.053 0.000 0.954 32 E HN 0.554 nan 8.360 nan 0.000 0.439 33 E N 0.922 121.077 120.200 -0.076 0.000 2.442 33 E HA 0.073 4.422 4.350 -0.002 0.000 0.262 33 E C 0.690 177.265 176.600 -0.041 0.000 1.004 33 E CA 1.009 57.379 56.400 -0.049 0.000 0.928 33 E CB 0.019 29.729 29.700 0.016 0.000 0.937 33 E HN 0.814 nan 8.360 nan 0.000 0.446 34 G N 3.044 111.796 108.800 -0.081 0.000 2.195 34 G HA2 -0.260 3.700 3.960 -0.002 0.000 0.246 34 G HA3 -0.260 3.700 3.960 -0.002 0.000 0.246 34 G C 0.314 175.187 174.900 -0.044 0.000 0.984 34 G CA 0.257 45.313 45.100 -0.074 0.000 0.633 34 G HN 0.640 nan 8.290 nan 0.000 0.525 35 T N 1.282 115.815 114.554 -0.036 0.000 2.888 35 T HA 0.446 4.795 4.350 -0.002 0.000 0.301 35 T C 0.461 175.177 174.700 0.027 0.000 1.001 35 T CA 0.273 62.378 62.100 0.008 0.000 1.147 35 T CB 2.050 70.921 68.868 0.005 0.000 0.931 35 T HN 0.501 nan 8.240 nan 0.000 0.541 36 V N 5.358 125.321 119.914 0.082 0.000 2.435 36 V HA 0.407 4.526 4.120 -0.002 0.000 0.290 36 V C -0.063 176.136 176.094 0.174 0.000 1.030 36 V CA -0.924 61.448 62.300 0.120 0.000 0.881 36 V CB 1.467 33.403 31.823 0.188 0.000 0.983 36 V HN 0.693 nan 8.190 nan 0.000 0.445 37 I N 5.368 126.038 120.570 0.167 0.000 2.339 37 I HA 0.546 4.715 4.170 -0.002 0.000 0.290 37 I C -0.221 175.996 176.117 0.166 0.000 0.994 37 I CA -0.350 61.069 61.300 0.199 0.000 1.191 37 I CB 1.492 39.609 38.000 0.194 0.000 1.343 37 I HN 0.388 nan 8.210 nan 0.000 0.458 38 V N 5.908 125.939 119.914 0.195 0.000 2.925 38 V HA 0.937 5.056 4.120 -0.002 0.000 0.311 38 V C -0.962 175.222 176.094 0.150 0.000 1.104 38 V CA -0.300 62.103 62.300 0.171 0.000 0.954 38 V CB 2.134 34.057 31.823 0.168 0.000 1.022 38 V HN 0.910 nan 8.190 nan 0.000 0.427 39 A N 3.551 126.451 122.820 0.133 0.000 2.515 39 A HA 0.648 4.967 4.320 -0.002 0.000 0.298 39 A C 0.148 177.862 177.584 0.217 0.000 1.059 39 A CA -0.393 51.688 52.037 0.074 0.000 0.698 39 A CB 1.617 20.592 19.000 -0.040 0.000 1.289 39 A HN 0.785 nan 8.150 nan 0.000 0.404 40 D N 0.542 121.040 120.400 0.164 0.000 2.144 40 D HA -0.032 4.607 4.640 -0.002 0.000 0.199 40 D C 0.488 176.993 176.300 0.341 0.000 0.984 40 D CA 1.933 56.082 54.000 0.247 0.000 0.834 40 D CB 0.167 41.081 40.800 0.189 0.000 0.955 40 D HN 0.696 nan 8.370 nan 0.000 0.465 41 K N -0.665 119.848 120.400 0.189 0.000 2.551 41 K HA 0.454 4.773 4.320 -0.002 0.000 0.269 41 K C -1.204 175.326 176.600 -0.116 0.000 0.949 41 K CA -0.878 55.432 56.287 0.038 0.000 0.849 41 K CB 1.878 34.390 32.500 0.020 0.000 1.411 41 K HN -0.263 nan 8.250 nan 0.000 0.432 42 Q N 0.828 120.456 119.800 -0.286 0.000 2.342 42 Q HA 0.254 4.593 4.340 -0.002 0.000 0.267 42 Q C 0.023 175.907 176.000 -0.193 0.000 1.038 42 Q CA -0.739 54.916 55.803 -0.248 0.000 0.832 42 Q CB 2.311 30.862 28.738 -0.312 0.000 1.323 42 Q HN 0.902 nan 8.270 nan 0.000 0.448 43 T N -1.755 112.719 114.554 -0.134 0.000 3.037 43 T HA 0.230 4.579 4.350 -0.002 0.000 0.251 43 T C 0.913 175.569 174.700 -0.073 0.000 1.079 43 T CA 0.296 62.340 62.100 -0.093 0.000 1.067 43 T CB 0.237 69.064 68.868 -0.068 0.000 0.948 43 T HN 0.528 nan 8.240 nan 0.000 0.496 44 M N 1.724 121.281 119.600 -0.071 0.000 3.404 44 M HA 0.390 4.869 4.480 -0.002 0.000 0.398 44 M C 0.368 176.669 176.300 0.001 0.000 1.599 44 M CA -0.679 54.606 55.300 -0.024 0.000 0.696 44 M CB 1.449 34.043 32.600 -0.010 0.000 1.427 44 M HN 0.283 nan 8.290 nan 0.000 0.502 45 G N 0.422 109.196 108.800 -0.044 0.000 2.476 45 G HA2 0.546 4.505 3.960 -0.002 0.000 0.269 45 G HA3 0.546 4.505 3.960 -0.002 0.000 0.269 45 G C -0.884 174.085 174.900 0.115 0.000 1.195 45 G CA 0.092 45.158 45.100 -0.056 0.000 0.843 45 G HN 0.708 nan 8.290 nan 0.000 0.545 46 H N -1.940 117.143 119.070 0.020 0.000 3.003 46 H HA 0.704 5.259 4.556 -0.001 0.000 0.327 46 H C 0.107 175.449 175.328 0.023 0.000 1.353 46 H CA -0.461 55.663 56.048 0.127 0.000 1.142 46 H CB 0.995 30.795 29.762 0.064 0.000 1.864 46 H HN 0.811 nan 8.280 nan 0.000 0.529 47 G N -0.060 108.905 108.800 0.276 0.000 2.990 47 G HA2 0.436 4.395 3.960 -0.002 0.000 0.208 47 G HA3 0.436 4.395 3.960 -0.002 0.000 0.208 47 G C -0.663 174.332 174.900 0.158 0.000 1.334 47 G CA -1.287 43.800 45.100 -0.021 0.000 1.024 47 G HN 0.939 nan 8.290 nan 0.000 0.574 48 R N -0.904 119.633 120.500 0.062 0.000 2.784 48 R HA 0.302 4.641 4.340 -0.002 0.000 0.266 48 R C 0.116 176.468 176.300 0.087 0.000 1.044 48 R CA -0.110 56.016 56.100 0.043 0.000 1.151 48 R CB 0.212 30.483 30.300 -0.049 0.000 1.037 48 R HN 0.549 nan 8.270 nan 0.000 0.478 49 L N -0.482 120.758 121.223 0.028 0.000 4.696 49 L HA -0.341 3.998 4.340 -0.002 0.000 0.425 49 L C -0.430 176.453 176.870 0.022 0.000 1.115 49 L CA 0.805 55.652 54.840 0.013 0.000 0.996 49 L CB -1.694 40.375 42.059 0.016 0.000 2.077 49 L HN 1.044 nan 8.230 nan 0.000 0.792 50 N N -0.375 118.359 118.700 0.057 0.000 2.741 50 N HA -0.193 4.546 4.740 -0.002 0.000 0.251 50 N C 0.589 176.115 175.510 0.027 0.000 1.112 50 N CA 1.579 54.582 53.050 -0.078 0.000 0.750 50 N CB -0.596 37.785 38.487 -0.177 0.000 1.119 50 N HN 0.613 nan 8.380 nan 0.000 0.561 51 R N 2.095 122.691 120.500 0.160 0.000 2.404 51 R HA 0.053 4.392 4.340 -0.002 0.000 0.315 51 R C 0.534 176.968 176.300 0.223 0.000 1.032 51 R CA -0.147 56.045 56.100 0.154 0.000 0.992 51 R CB 0.491 30.898 30.300 0.179 0.000 0.959 51 R HN 0.096 nan 8.270 nan 0.000 0.428 52 K N 4.791 125.255 120.400 0.107 0.000 2.530 52 K HA -0.155 4.164 4.320 -0.002 0.000 0.280 52 K C -1.109 175.561 176.600 0.117 0.000 1.004 52 K CA 0.390 56.741 56.287 0.106 0.000 1.071 52 K CB 0.465 32.972 32.500 0.013 0.000 0.876 52 K HN 0.576 nan 8.250 nan 0.000 0.487 53 W N 5.964 127.240 121.300 -0.041 0.000 2.336 53 W HA 0.148 4.807 4.660 -0.002 0.000 0.315 53 W C -0.670 175.722 176.519 -0.211 0.000 1.016 53 W CA -0.649 56.633 57.345 -0.104 0.000 1.318 53 W CB 1.153 30.543 29.460 -0.117 0.000 1.247 53 W HN 0.617 nan 8.180 nan 0.000 0.414 54 E N 2.550 122.635 120.200 -0.191 0.000 2.383 54 E HA 0.026 4.375 4.350 -0.002 0.000 0.257 54 E C -0.125 176.303 176.600 -0.287 0.000 1.079 54 E CA 0.524 56.814 56.400 -0.183 0.000 0.934 54 E CB 0.831 30.440 29.700 -0.152 0.000 0.978 54 E HN 0.141 nan 8.360 nan 0.000 0.462 55 S N 5.890 121.297 115.700 -0.488 0.000 2.222 55 S HA 0.241 4.710 4.470 -0.002 0.000 0.173 55 S C -2.125 172.140 174.600 -0.559 0.000 1.466 55 S CA -1.104 56.358 58.200 -1.230 0.000 1.184 55 S CB 0.608 62.876 63.200 -1.553 0.000 1.168 55 S HN 0.373 nan 8.310 nan 0.000 0.475 56 P HA 0.151 nan 4.420 nan 0.000 0.276 56 P C -0.151 177.347 177.300 0.330 0.000 1.261 56 P CA -0.483 62.683 63.100 0.111 0.000 0.800 56 P CB 0.708 32.468 31.700 0.099 0.000 1.066 57 E N -0.406 119.923 120.200 0.216 0.000 2.452 57 E HA 0.200 4.549 4.350 -0.002 0.000 0.261 57 E C 0.931 177.655 176.600 0.207 0.000 0.987 57 E CA 0.975 57.508 56.400 0.221 0.000 0.926 57 E CB -0.555 29.223 29.700 0.129 0.000 0.934 57 E HN 0.776 nan 8.360 nan 0.000 0.452 58 G N 2.518 111.418 108.800 0.166 0.000 2.278 58 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.210 58 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.210 58 G C 0.354 175.244 174.900 -0.018 0.000 1.000 58 G CA -0.184 44.962 45.100 0.076 0.000 0.635 58 G HN 0.886 nan 8.290 nan 0.000 0.495 59 G N -0.587 108.192 108.800 -0.035 0.000 2.511 59 G HA2 0.686 4.645 3.960 -0.002 0.000 0.316 59 G HA3 0.686 4.645 3.960 -0.002 0.000 0.316 59 G C -0.841 173.399 174.900 -1.099 0.000 1.210 59 G CA -0.562 44.167 45.100 -0.617 0.000 0.969 59 G HN 0.893 nan 8.290 nan 0.000 0.492 60 L N 0.335 120.813 121.223 -1.242 0.000 2.276 60 L HA 0.611 4.950 4.340 -0.002 0.000 0.286 60 L C -1.474 174.884 176.870 -0.852 0.000 1.024 60 L CA -1.131 53.238 54.840 -0.784 0.000 0.826 60 L CB 0.404 42.243 42.059 -0.368 0.000 1.211 60 L HN 0.506 nan 8.230 nan 0.000 0.422 61 W N 7.643 128.959 121.300 0.026 0.000 2.362 61 W HA 0.621 5.281 4.660 -0.001 0.000 0.316 61 W C -0.930 175.580 176.519 -0.016 0.000 1.024 61 W CA -0.920 56.409 57.345 -0.027 0.000 1.270 61 W CB 1.033 30.471 29.460 -0.037 0.000 1.273 61 W HN 0.387 nan 8.180 nan 0.000 0.424 62 L N 0.464 121.764 121.223 0.128 0.000 2.491 62 L HA 0.953 5.292 4.340 -0.002 0.000 0.254 62 L C -0.424 176.458 176.870 0.020 0.000 1.048 62 L CA -1.154 53.742 54.840 0.094 0.000 0.855 62 L CB 1.912 44.058 42.059 0.145 0.000 1.466 62 L HN 0.049 nan 8.230 nan 0.000 0.409 63 S N 0.572 116.285 115.700 0.022 0.000 2.549 63 S HA 0.862 5.331 4.470 -0.002 0.000 0.280 63 S C -0.889 173.701 174.600 -0.018 0.000 1.109 63 S CA -0.424 57.762 58.200 -0.024 0.000 0.905 63 S CB 1.565 64.750 63.200 -0.025 0.000 1.081 63 S HN 0.593 nan 8.310 nan 0.000 0.477 64 I N 1.782 122.310 120.570 -0.070 0.000 2.498 64 I HA 0.430 4.600 4.170 -0.002 0.000 0.290 64 I C -0.873 175.171 176.117 -0.121 0.000 1.032 64 I CA -1.025 60.218 61.300 -0.095 0.000 1.073 64 I CB 1.977 39.884 38.000 -0.154 0.000 1.251 64 I HN 0.251 nan 8.210 nan 0.000 0.426 65 V N 7.202 127.049 119.914 -0.111 0.000 2.406 65 V HA 0.445 4.564 4.120 -0.002 0.000 0.272 65 V C 0.007 176.005 176.094 -0.159 0.000 1.043 65 V CA -0.207 62.022 62.300 -0.119 0.000 0.915 65 V CB 1.096 32.855 31.823 -0.106 0.000 0.988 65 V HN 0.448 nan 8.190 nan 0.000 0.466 66 L N 3.727 124.857 121.223 -0.154 0.000 2.371 66 L HA 0.650 4.989 4.340 -0.002 0.000 0.262 66 L C -0.046 176.812 176.870 -0.020 0.000 1.006 66 L CA -0.378 54.368 54.840 -0.158 0.000 0.818 66 L CB 2.367 44.236 42.059 -0.317 0.000 1.354 66 L HN 0.534 nan 8.230 nan 0.000 0.415 67 S N 2.109 117.856 115.700 0.079 0.000 2.407 67 S HA 0.340 4.809 4.470 -0.002 0.000 0.166 67 S C -2.565 172.140 174.600 0.176 0.000 1.445 67 S CA -0.936 57.325 58.200 0.101 0.000 1.260 67 S CB 0.370 63.610 63.200 0.067 0.000 1.401 67 S HN 0.387 nan 8.310 nan 0.000 0.379 68 P HA 0.168 nan 4.420 nan 0.000 0.266 68 P C -0.870 176.517 177.300 0.145 0.000 1.215 68 P CA -0.158 63.105 63.100 0.272 0.000 0.763 68 P CB 0.408 32.374 31.700 0.443 0.000 0.806 69 K N 3.169 123.616 120.400 0.078 0.000 2.363 69 K HA 0.286 4.605 4.320 -0.002 0.000 0.240 69 K C 0.336 176.929 176.600 -0.011 0.000 1.169 69 K CA -0.489 55.820 56.287 0.035 0.000 1.131 69 K CB 0.378 32.893 32.500 0.025 0.000 1.771 69 K HN 0.366 nan 8.250 nan 0.000 0.380 70 V N -1.201 118.707 119.914 -0.011 0.000 3.046 70 V HA 0.583 4.702 4.120 -0.002 0.000 0.316 70 V C -2.679 173.385 176.094 -0.051 0.000 1.104 70 V CA -2.971 59.278 62.300 -0.086 0.000 1.006 70 V CB 1.324 33.031 31.823 -0.194 0.000 1.058 70 V HN 0.238 nan 8.190 nan 0.000 0.440 71 P HA 0.111 nan 4.420 nan 0.000 0.264 71 P C 0.503 177.794 177.300 -0.016 0.000 1.183 71 P CA 0.345 63.420 63.100 -0.042 0.000 0.763 71 P CB 0.465 32.128 31.700 -0.062 0.000 0.807 72 Q N 3.756 123.563 119.800 0.012 0.000 2.181 72 Q HA -0.240 4.099 4.340 -0.002 0.000 0.205 72 Q C 1.795 177.820 176.000 0.042 0.000 0.980 72 Q CA 1.575 57.400 55.803 0.037 0.000 0.862 72 Q CB -0.133 28.631 28.738 0.043 0.000 0.905 72 Q HN 0.405 nan 8.270 nan 0.000 0.429 73 K N -0.510 119.906 120.400 0.027 0.000 2.360 73 K HA -0.188 4.132 4.320 -0.002 0.000 0.201 73 K C 0.392 176.971 176.600 -0.035 0.000 1.046 73 K CA 1.666 57.969 56.287 0.028 0.000 0.940 73 K CB 0.137 32.648 32.500 0.018 0.000 0.748 73 K HN 0.246 nan 8.250 nan 0.000 0.465 74 D N 0.846 121.225 120.400 -0.034 0.000 2.392 74 D HA 0.075 4.714 4.640 -0.002 0.000 0.206 74 D C 1.979 178.357 176.300 0.130 0.000 1.046 74 D CA 0.037 54.020 54.000 -0.029 0.000 0.865 74 D CB 0.175 40.888 40.800 -0.145 0.000 0.969 74 D HN 0.148 nan 8.370 nan 0.000 0.509 75 L N 1.236 122.535 121.223 0.127 0.000 2.013 75 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 75 L C -0.604 176.339 176.870 0.121 0.000 1.073 75 L CA 1.611 56.560 54.840 0.182 0.000 0.753 75 L CB -1.354 40.771 42.059 0.110 0.000 0.890 75 L HN -0.004 nan 8.230 nan 0.000 0.432 76 P HA -0.182 nan 4.420 nan 0.000 0.227 76 P C 0.823 178.023 177.300 -0.167 0.000 1.145 76 P CA 1.294 64.339 63.100 -0.092 0.000 0.769 76 P CB -0.041 31.618 31.700 -0.068 0.000 0.769 77 K N -0.799 119.628 120.400 0.045 0.000 2.444 77 K HA 0.067 4.386 4.320 -0.002 0.000 0.193 77 K C 1.713 178.267 176.600 -0.076 0.000 1.024 77 K CA 0.179 56.556 56.287 0.150 0.000 1.077 77 K CB -0.331 32.416 32.500 0.412 0.000 0.833 77 K HN 0.238 nan 8.250 nan 0.000 0.517 78 I N -1.521 118.884 120.570 -0.274 0.000 2.614 78 I HA -0.177 3.992 4.170 -0.002 0.000 0.258 78 I C 1.798 177.716 176.117 -0.331 0.000 1.189 78 I CA 0.917 61.961 61.300 -0.427 0.000 1.462 78 I CB -0.296 37.486 38.000 -0.362 0.000 1.092 78 I HN -0.113 nan 8.210 nan 0.000 0.442 79 V N 1.077 120.736 119.914 -0.424 0.000 2.332 79 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 79 V C 2.260 178.107 176.094 -0.412 0.000 1.055 79 V CA 2.269 64.288 62.300 -0.467 0.000 1.038 79 V CB -0.743 30.688 31.823 -0.654 0.000 0.651 79 V HN 0.487 nan 8.190 nan 0.000 0.450 80 F N -0.674 119.212 119.950 -0.107 0.000 2.325 80 F HA 0.028 4.554 4.527 -0.002 0.000 0.299 80 F C 1.982 177.738 175.800 -0.073 0.000 1.090 80 F CA 0.957 58.918 58.000 -0.066 0.000 1.392 80 F CB -0.981 38.003 39.000 -0.026 0.000 1.053 80 F HN 0.168 nan 8.300 nan 0.000 0.521 81 L N 0.494 121.723 121.223 0.009 0.000 2.013 81 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 81 L C 2.690 179.537 176.870 -0.039 0.000 1.073 81 L CA 2.091 56.906 54.840 -0.040 0.000 0.753 81 L CB -1.544 40.420 42.059 -0.159 0.000 0.890 81 L HN 0.207 nan 8.230 nan 0.000 0.432 82 G N -1.699 107.055 108.800 -0.078 0.000 2.418 82 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 82 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 82 G C 1.661 176.539 174.900 -0.037 0.000 1.158 82 G CA 0.848 45.901 45.100 -0.078 0.000 0.771 82 G HN 0.548 nan 8.290 nan 0.000 0.545 83 A N 0.124 122.944 122.820 -0.001 0.000 1.902 83 A HA 0.067 4.386 4.320 -0.002 0.000 0.217 83 A C 2.605 180.214 177.584 0.042 0.000 1.181 83 A CA 1.894 53.952 52.037 0.036 0.000 0.623 83 A CB -0.659 18.397 19.000 0.093 0.000 0.818 83 A HN 0.269 nan 8.150 nan 0.000 0.443 84 V N -0.037 119.910 119.914 0.056 0.000 2.427 84 V HA -0.161 3.958 4.120 -0.002 0.000 0.248 84 V C 2.803 178.910 176.094 0.022 0.000 1.051 84 V CA 1.847 64.175 62.300 0.046 0.000 1.048 84 V CB -1.474 30.383 31.823 0.057 0.000 0.666 84 V HN 0.613 nan 8.190 nan 0.000 0.456 85 G N -0.142 108.661 108.800 0.005 0.000 2.418 85 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 85 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 85 G C 1.677 176.567 174.900 -0.016 0.000 1.158 85 G CA 1.232 46.325 45.100 -0.013 0.000 0.771 85 G HN 0.379 nan 8.290 nan 0.000 0.545 86 V N 0.438 120.340 119.914 -0.020 0.000 2.343 86 V HA -0.168 3.952 4.120 -0.002 0.000 0.247 86 V C 3.035 179.128 176.094 -0.002 0.000 1.051 86 V CA 1.454 63.740 62.300 -0.023 0.000 1.036 86 V CB -0.336 31.473 31.823 -0.024 0.000 0.654 86 V HN 0.246 nan 8.190 nan 0.000 0.451 87 V N -0.008 119.913 119.914 0.012 0.000 2.343 87 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 87 V C 2.407 178.517 176.094 0.027 0.000 1.051 87 V CA 2.166 64.478 62.300 0.021 0.000 1.036 87 V CB -0.650 31.188 31.823 0.026 0.000 0.654 87 V HN 0.649 nan 8.190 nan 0.000 0.451 88 E N -0.423 119.792 120.200 0.025 0.000 2.072 88 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 88 E C 2.290 178.921 176.600 0.052 0.000 0.985 88 E CA 1.706 58.125 56.400 0.031 0.000 0.801 88 E CB -0.295 29.419 29.700 0.023 0.000 0.750 88 E HN 0.547 nan 8.360 nan 0.000 0.452 89 T N 1.615 116.199 114.554 0.051 0.000 2.737 89 T HA -0.084 4.265 4.350 -0.002 0.000 0.265 89 T C 1.956 176.757 174.700 0.170 0.000 1.038 89 T CA 0.706 62.866 62.100 0.101 0.000 1.144 89 T CB -0.170 68.718 68.868 0.032 0.000 0.866 89 T HN 0.075 nan 8.240 nan 0.000 0.434 90 L N 0.760 122.032 121.223 0.081 0.000 2.079 90 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 90 L C 2.684 179.639 176.870 0.142 0.000 1.081 90 L CA 1.397 56.290 54.840 0.087 0.000 0.752 90 L CB -0.459 41.617 42.059 0.028 0.000 0.896 90 L HN 0.229 nan 8.230 nan 0.000 0.433 91 K N 0.478 120.938 120.400 0.099 0.000 2.147 91 K HA -0.202 4.117 4.320 -0.002 0.000 0.205 91 K C 1.845 178.492 176.600 0.079 0.000 1.049 91 K CA 1.361 57.693 56.287 0.074 0.000 0.936 91 K CB 0.063 32.589 32.500 0.043 0.000 0.722 91 K HN 0.341 nan 8.250 nan 0.000 0.446 92 E N -0.762 119.504 120.200 0.110 0.000 2.265 92 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 92 E C 0.638 177.188 176.600 -0.085 0.000 0.996 92 E CA 0.787 57.199 56.400 0.019 0.000 0.832 92 E CB 0.063 29.783 29.700 0.035 0.000 0.756 92 E HN 0.265 nan 8.360 nan 0.000 0.491 93 F N 0.025 119.970 119.950 -0.009 0.000 2.639 93 F HA 0.192 4.718 4.527 -0.002 0.000 0.300 93 F C 0.496 176.293 175.800 -0.005 0.000 1.109 93 F CA -0.146 57.849 58.000 -0.007 0.000 1.335 93 F CB 0.429 39.425 39.000 -0.008 0.000 1.014 93 F HN -0.272 nan 8.300 nan 0.000 0.537 94 S N 0.835 116.599 115.700 0.106 0.000 3.635 94 S HA -0.203 4.266 4.470 -0.002 0.000 0.328 94 S C -0.019 174.624 174.600 0.072 0.000 1.135 94 S CA 0.310 58.548 58.200 0.064 0.000 0.942 94 S CB -2.099 61.125 63.200 0.040 0.000 0.930 94 S HN 0.339 nan 8.310 nan 0.000 0.512 95 I N 1.267 121.888 120.570 0.086 0.000 2.436 95 I HA 0.327 4.496 4.170 -0.002 0.000 0.289 95 I C -0.142 175.997 176.117 0.038 0.000 1.010 95 I CA -0.659 60.675 61.300 0.057 0.000 1.098 95 I CB 1.736 39.770 38.000 0.056 0.000 1.266 95 I HN -0.013 nan 8.210 nan 0.000 0.434 96 D N 5.674 126.085 120.400 0.019 0.000 2.456 96 D HA 0.362 5.001 4.640 -0.002 0.000 0.219 96 D C 0.164 176.458 176.300 -0.010 0.000 1.126 96 D CA -0.030 53.973 54.000 0.005 0.000 0.890 96 D CB 0.862 41.660 40.800 -0.002 0.000 1.025 96 D HN 0.639 nan 8.370 nan 0.000 0.511 97 G N 3.299 112.097 108.800 -0.003 0.000 2.389 97 G HA2 0.561 4.520 3.960 -0.002 0.000 0.317 97 G HA3 0.561 4.520 3.960 -0.002 0.000 0.317 97 G C -0.299 174.590 174.900 -0.018 0.000 1.137 97 G CA -0.751 44.342 45.100 -0.011 0.000 0.870 97 G HN 0.324 nan 8.290 nan 0.000 0.496 98 R N 0.805 121.282 120.500 -0.037 0.000 2.750 98 R HA 0.409 4.749 4.340 -0.002 0.000 0.281 98 R C -0.586 175.721 176.300 0.012 0.000 0.972 98 R CA -0.917 55.162 56.100 -0.035 0.000 0.912 98 R CB 2.199 32.432 30.300 -0.112 0.000 1.187 98 R HN 0.465 nan 8.270 nan 0.000 0.464 99 I N 1.847 122.453 120.570 0.060 0.000 2.342 99 I HA 0.214 4.383 4.170 -0.002 0.000 0.291 99 I C 0.707 176.944 176.117 0.201 0.000 1.010 99 I CA -0.278 61.096 61.300 0.123 0.000 1.308 99 I CB 0.909 38.994 38.000 0.142 0.000 1.400 99 I HN 0.189 nan 8.210 nan 0.000 0.488 100 K N 7.241 127.787 120.400 0.243 0.000 2.264 100 K HA 0.120 4.439 4.320 -0.002 0.000 0.277 100 K C -0.648 176.146 176.600 0.324 0.000 1.067 100 K CA -0.640 55.868 56.287 0.369 0.000 0.900 100 K CB 0.703 33.444 32.500 0.402 0.000 1.124 100 K HN 0.533 nan 8.250 nan 0.000 0.469 101 W N 7.635 129.046 121.300 0.185 0.000 2.391 101 W HA -0.019 4.640 4.660 -0.001 0.000 0.339 101 W C -1.909 174.700 176.519 0.151 0.000 1.252 101 W CA -0.983 56.475 57.345 0.188 0.000 1.304 101 W CB 0.742 30.297 29.460 0.158 0.000 1.179 101 W HN 0.621 nan 8.180 nan 0.000 0.567 102 P HA -0.047 nan 4.420 nan 0.000 0.217 102 P C -0.050 177.192 177.300 -0.096 0.000 1.153 102 P CA 1.578 64.201 63.100 -0.796 0.000 0.843 102 P CB 0.381 31.484 31.700 -0.996 0.000 0.794 103 N N -2.008 116.641 118.700 -0.086 0.000 2.390 103 N HA 0.084 4.823 4.740 -0.002 0.000 0.259 103 N C -0.940 174.590 175.510 0.033 0.000 1.395 103 N CA -0.197 52.853 53.050 0.001 0.000 0.852 103 N CB -0.560 37.869 38.487 -0.097 0.000 1.371 103 N HN -0.119 nan 8.380 nan 0.000 0.491 104 D N 0.359 120.808 120.400 0.081 0.000 2.253 104 D HA 0.351 4.990 4.640 -0.002 0.000 0.249 104 D C -0.317 176.059 176.300 0.127 0.000 1.049 104 D CA -0.241 53.834 54.000 0.125 0.000 0.929 104 D CB 2.808 43.708 40.800 0.167 0.000 1.176 104 D HN -0.140 nan 8.370 nan 0.000 0.437 105 V N 2.587 122.573 119.914 0.121 0.000 2.448 105 V HA 0.427 4.546 4.120 -0.002 0.000 0.295 105 V C 0.122 176.266 176.094 0.084 0.000 1.025 105 V CA -0.687 61.666 62.300 0.088 0.000 0.859 105 V CB 1.595 33.454 31.823 0.060 0.000 0.988 105 V HN 0.294 nan 8.190 nan 0.000 0.431 106 L N 4.518 125.768 121.223 0.045 0.000 2.323 106 L HA 0.784 5.123 4.340 -0.002 0.000 0.265 106 L C -0.968 175.879 176.870 -0.037 0.000 1.012 106 L CA -1.064 53.784 54.840 0.013 0.000 0.820 106 L CB 2.402 44.449 42.059 -0.019 0.000 1.334 106 L HN 0.307 nan 8.230 nan 0.000 0.427 107 V N 1.687 121.585 119.914 -0.027 0.000 2.447 107 V HA 0.306 4.425 4.120 -0.002 0.000 0.292 107 V C -0.293 175.784 176.094 -0.029 0.000 1.021 107 V CA -0.655 61.625 62.300 -0.033 0.000 0.850 107 V CB 1.220 33.042 31.823 -0.003 0.000 1.005 107 V HN 0.888 nan 8.190 nan 0.000 0.426 108 N N 4.487 123.146 118.700 -0.069 0.000 2.740 108 N HA -0.251 4.488 4.740 -0.002 0.000 0.248 108 N C 0.128 175.695 175.510 0.094 0.000 1.062 108 N CA 1.107 54.155 53.050 -0.002 0.000 0.704 108 N CB -1.120 37.390 38.487 0.038 0.000 0.968 108 N HN 0.943 nan 8.380 nan 0.000 0.547 109 Y N -3.012 117.263 120.300 -0.042 0.000 4.798 109 Y HA -0.322 4.227 4.550 -0.001 0.000 0.237 109 Y C 0.438 176.347 175.900 0.016 0.000 1.017 109 Y CA 1.392 59.465 58.100 -0.045 0.000 2.010 109 Y CB -1.484 36.922 38.460 -0.090 0.000 1.582 109 Y HN 0.268 nan 8.280 nan 0.000 0.621 110 K N 0.471 120.937 120.400 0.111 0.000 2.274 110 K HA 0.585 4.904 4.320 -0.002 0.000 0.262 110 K C 0.696 177.342 176.600 0.078 0.000 0.961 110 K CA -0.201 56.141 56.287 0.093 0.000 0.833 110 K CB 1.532 34.071 32.500 0.065 0.000 1.102 110 K HN 0.189 nan 8.250 nan 0.000 0.436 111 G N 2.188 111.041 108.800 0.087 0.000 2.313 111 G HA2 0.087 4.047 3.960 -0.002 0.000 0.250 111 G HA3 0.087 4.047 3.960 -0.002 0.000 0.250 111 G C 0.359 175.314 174.900 0.092 0.000 1.281 111 G CA -0.102 45.057 45.100 0.098 0.000 0.917 111 G HN 0.811 nan 8.290 nan 0.000 0.501 112 I N 1.281 121.916 120.570 0.108 0.000 4.456 112 I HA 0.526 4.695 4.170 -0.002 0.000 0.329 112 I C 0.801 177.003 176.117 0.143 0.000 1.313 112 I CA 0.165 61.523 61.300 0.096 0.000 1.205 112 I CB 0.363 38.390 38.000 0.046 0.000 1.179 112 I HN 0.584 nan 8.210 nan 0.000 0.419 113 A N -0.211 122.723 122.820 0.190 0.000 2.604 113 A HA 0.746 5.066 4.320 -0.002 0.000 0.295 113 A C -0.778 176.959 177.584 0.255 0.000 1.067 113 A CA -0.131 52.031 52.037 0.207 0.000 0.683 113 A CB 1.109 20.153 19.000 0.072 0.000 1.281 113 A HN 0.176 nan 8.150 nan 0.000 0.407 114 G N -0.467 108.433 108.800 0.167 0.000 2.563 114 G HA2 0.645 4.604 3.960 -0.002 0.000 0.302 114 G HA3 0.645 4.604 3.960 -0.002 0.000 0.302 114 G C -1.564 173.194 174.900 -0.238 0.000 1.301 114 G CA -0.588 44.500 45.100 -0.019 0.000 0.965 114 G HN 1.195 nan 8.290 nan 0.000 0.480 115 V N 1.345 121.143 119.914 -0.194 0.000 2.588 115 V HA 0.589 4.708 4.120 -0.002 0.000 0.304 115 V C -0.902 175.058 176.094 -0.223 0.000 1.042 115 V CA -0.762 61.416 62.300 -0.204 0.000 0.877 115 V CB 1.633 33.373 31.823 -0.138 0.000 0.996 115 V HN 0.692 nan 8.190 nan 0.000 0.425 116 L N 6.568 127.644 121.223 -0.245 0.000 2.377 116 L HA 0.699 5.038 4.340 -0.002 0.000 0.270 116 L C -0.771 175.996 176.870 -0.172 0.000 0.991 116 L CA -0.033 54.676 54.840 -0.218 0.000 0.851 116 L CB 1.661 43.542 42.059 -0.297 0.000 1.218 116 L HN 0.442 nan 8.230 nan 0.000 0.420 117 V N 4.683 124.519 119.914 -0.130 0.000 2.398 117 V HA 0.561 4.681 4.120 -0.002 0.000 0.286 117 V C -0.117 175.938 176.094 -0.065 0.000 1.026 117 V CA -0.538 61.699 62.300 -0.105 0.000 0.868 117 V CB 1.440 33.200 31.823 -0.104 0.000 0.982 117 V HN 0.752 nan 8.190 nan 0.000 0.443 118 E N 2.333 122.496 120.200 -0.062 0.000 2.288 118 E HA 0.684 5.033 4.350 -0.002 0.000 0.268 118 E C -0.259 176.324 176.600 -0.028 0.000 0.885 118 E CA -0.746 55.633 56.400 -0.035 0.000 0.767 118 E CB 2.611 32.289 29.700 -0.036 0.000 1.220 118 E HN 0.815 nan 8.360 nan 0.000 0.427 119 G N 1.706 110.501 108.800 -0.009 0.000 2.487 119 G HA2 0.438 4.397 3.960 -0.002 0.000 0.314 119 G HA3 0.438 4.397 3.960 -0.002 0.000 0.314 119 G C -0.997 173.902 174.900 -0.001 0.000 1.267 119 G CA -0.435 44.663 45.100 -0.003 0.000 0.937 119 G HN 0.258 nan 8.290 nan 0.000 0.481 120 K N 2.802 123.198 120.400 -0.006 0.000 2.507 120 K HA 0.543 4.862 4.320 -0.002 0.000 0.253 120 K C 1.132 177.735 176.600 0.006 0.000 0.969 120 K CA 0.246 56.531 56.287 -0.003 0.000 0.908 120 K CB 0.796 33.287 32.500 -0.014 0.000 1.127 120 K HN 0.966 nan 8.250 nan 0.000 0.437 121 G N 4.262 113.070 108.800 0.012 0.000 2.793 121 G HA2 -0.455 3.504 3.960 -0.002 0.000 0.334 121 G HA3 -0.455 3.504 3.960 -0.002 0.000 0.334 121 G C 0.617 175.531 174.900 0.025 0.000 1.186 121 G CA 0.836 45.947 45.100 0.019 0.000 0.960 121 G HN 0.816 nan 8.290 nan 0.000 0.562 122 D N 1.645 122.063 120.400 0.030 0.000 2.301 122 D HA 0.063 4.702 4.640 -0.002 0.000 0.206 122 D C 1.274 177.593 176.300 0.032 0.000 0.979 122 D CA 1.421 55.443 54.000 0.036 0.000 0.874 122 D CB -0.038 40.791 40.800 0.049 0.000 0.968 122 D HN 0.827 nan 8.370 nan 0.000 0.510 123 K N 0.261 120.671 120.400 0.017 0.000 2.168 123 K HA 0.616 4.935 4.320 -0.002 0.000 0.239 123 K C -0.428 176.166 176.600 -0.011 0.000 0.999 123 K CA -0.864 55.423 56.287 0.000 0.000 0.900 123 K CB 2.075 34.559 32.500 -0.026 0.000 1.111 123 K HN -0.110 nan 8.250 nan 0.000 0.452 124 I N 1.458 122.012 120.570 -0.027 0.000 2.509 124 I HA 0.236 4.405 4.170 -0.002 0.000 0.293 124 I C -1.025 175.047 176.117 -0.076 0.000 1.020 124 I CA -1.419 59.855 61.300 -0.043 0.000 1.088 124 I CB 2.288 40.263 38.000 -0.041 0.000 1.267 124 I HN 0.326 nan 8.210 nan 0.000 0.430 125 V N 6.619 126.486 119.914 -0.078 0.000 2.357 125 V HA 0.275 4.394 4.120 -0.002 0.000 0.284 125 V C -0.365 175.662 176.094 -0.112 0.000 1.018 125 V CA -0.616 61.629 62.300 -0.092 0.000 0.841 125 V CB 1.649 33.426 31.823 -0.076 0.000 0.991 125 V HN 0.381 nan 8.190 nan 0.000 0.437 126 L N 5.928 127.071 121.223 -0.133 0.000 2.259 126 L HA 0.806 5.145 4.340 -0.002 0.000 0.288 126 L C 0.518 177.304 176.870 -0.140 0.000 1.051 126 L CA 0.212 54.962 54.840 -0.150 0.000 0.824 126 L CB 0.654 42.606 42.059 -0.179 0.000 1.206 126 L HN 0.632 nan 8.230 nan 0.000 0.429 127 G N 6.002 114.710 108.800 -0.155 0.000 2.371 127 G HA2 0.671 4.630 3.960 -0.002 0.000 0.326 127 G HA3 0.671 4.630 3.960 -0.002 0.000 0.326 127 G C -0.930 173.858 174.900 -0.186 0.000 1.127 127 G CA -0.476 44.525 45.100 -0.164 0.000 0.885 127 G HN 0.600 nan 8.290 nan 0.000 0.477 128 I N 0.749 121.227 120.570 -0.155 0.000 2.619 128 I HA 0.541 4.710 4.170 -0.002 0.000 0.292 128 I C 0.155 176.201 176.117 -0.117 0.000 1.100 128 I CA -0.939 60.267 61.300 -0.155 0.000 1.043 128 I CB 2.840 40.770 38.000 -0.116 0.000 1.239 128 I HN 0.615 nan 8.210 nan 0.000 0.420 129 G N 5.795 114.506 108.800 -0.148 0.000 2.675 129 G HA2 0.628 4.587 3.960 -0.002 0.000 0.297 129 G HA3 0.628 4.587 3.960 -0.002 0.000 0.297 129 G C -1.767 173.179 174.900 0.077 0.000 1.399 129 G CA -0.325 44.818 45.100 0.071 0.000 0.981 129 G HN 0.352 nan 8.290 nan 0.000 0.519 130 L N 2.257 123.381 121.223 -0.165 0.000 2.349 130 L HA 0.545 4.884 4.340 -0.002 0.000 0.278 130 L C -0.868 175.844 176.870 -0.262 0.000 0.996 130 L CA -1.134 53.619 54.840 -0.145 0.000 0.825 130 L CB 1.618 43.566 42.059 -0.185 0.000 1.243 130 L HN 0.332 nan 8.230 nan 0.000 0.412 131 N N 4.086 122.762 118.700 -0.040 0.000 2.420 131 N HA 0.223 4.962 4.740 -0.002 0.000 0.262 131 N C 0.410 175.862 175.510 -0.097 0.000 1.144 131 N CA -0.051 52.986 53.050 -0.021 0.000 0.952 131 N CB 1.822 40.364 38.487 0.093 0.000 1.081 131 N HN 0.558 nan 8.380 nan 0.000 0.480 132 V N 2.373 122.202 119.914 -0.142 0.000 3.050 132 V HA 0.117 4.236 4.120 -0.002 0.000 0.223 132 V C 1.233 177.283 176.094 -0.072 0.000 1.162 132 V CA 0.445 62.660 62.300 -0.141 0.000 1.247 132 V CB 0.033 31.737 31.823 -0.197 0.000 1.125 132 V HN 0.563 nan 8.190 nan 0.000 0.508 133 N N 0.754 119.426 118.700 -0.047 0.000 2.181 133 N HA 0.091 4.830 4.740 -0.002 0.000 0.207 133 N C 0.198 175.727 175.510 0.031 0.000 1.182 133 N CA -0.060 52.986 53.050 -0.006 0.000 0.893 133 N CB 0.115 38.599 38.487 -0.004 0.000 1.032 133 N HN 0.629 nan 8.380 nan 0.000 0.513 134 N N 1.427 120.163 118.700 0.060 0.000 2.453 134 N HA -0.013 4.726 4.740 -0.002 0.000 0.253 134 N C 0.023 175.588 175.510 0.091 0.000 1.252 134 N CA 0.272 53.393 53.050 0.117 0.000 0.917 134 N CB 1.254 39.888 38.487 0.245 0.000 1.117 134 N HN -0.188 nan 8.380 nan 0.000 0.442 135 K N 0.646 121.094 120.400 0.080 0.000 2.298 135 K HA 0.191 4.511 4.320 -0.002 0.000 0.280 135 K C -0.014 176.619 176.600 0.055 0.000 1.032 135 K CA -0.490 55.828 56.287 0.053 0.000 0.958 135 K CB 1.139 33.660 32.500 0.036 0.000 0.978 135 K HN 0.575 nan 8.250 nan 0.000 0.472 136 V N 0.843 120.778 119.914 0.035 0.000 2.975 136 V HA 0.558 4.677 4.120 -0.002 0.000 0.318 136 V C -2.306 173.779 176.094 -0.014 0.000 1.077 136 V CA -2.151 60.160 62.300 0.017 0.000 1.000 136 V CB 0.840 32.677 31.823 0.023 0.000 1.066 136 V HN 0.585 nan 8.190 nan 0.000 0.452 137 P HA 0.247 nan 4.420 nan 0.000 0.272 137 P C -0.562 176.713 177.300 -0.041 0.000 1.240 137 P CA -0.423 62.641 63.100 -0.061 0.000 0.791 137 P CB 0.178 31.811 31.700 -0.111 0.000 0.978 138 N N 0.913 119.593 118.700 -0.034 0.000 2.412 138 N HA 0.142 4.881 4.740 -0.002 0.000 0.258 138 N C 1.434 176.933 175.510 -0.018 0.000 1.236 138 N CA 1.482 54.520 53.050 -0.020 0.000 0.882 138 N CB 0.164 38.640 38.487 -0.018 0.000 1.066 138 N HN 0.800 nan 8.380 nan 0.000 0.465 139 G N -0.267 108.531 108.800 -0.003 0.000 2.241 139 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 139 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 139 G C 0.240 175.150 174.900 0.017 0.000 0.998 139 G CA 0.361 45.467 45.100 0.010 0.000 0.621 139 G HN 0.927 nan 8.290 nan 0.000 0.519 140 A N -1.034 121.786 122.820 -0.001 0.000 2.247 140 A HA 0.956 5.275 4.320 -0.002 0.000 0.313 140 A C 0.371 177.966 177.584 0.018 0.000 1.109 140 A CA 0.925 52.965 52.037 0.005 0.000 0.890 140 A CB 1.473 20.455 19.000 -0.031 0.000 1.239 140 A HN 1.345 nan 8.150 nan 0.000 0.506 141 T N -1.609 112.962 114.554 0.029 0.000 2.754 141 T HA 0.696 5.045 4.350 -0.002 0.000 0.296 141 T C -0.686 174.034 174.700 0.033 0.000 1.205 141 T CA 0.242 62.360 62.100 0.029 0.000 1.009 141 T CB 1.213 70.099 68.868 0.029 0.000 1.368 141 T HN 1.894 nan 8.240 nan 0.000 0.509 142 S N 0.303 116.017 115.700 0.022 0.000 2.638 142 S HA 0.462 4.931 4.470 -0.002 0.000 0.274 142 S C 1.086 175.681 174.600 -0.009 0.000 1.157 142 S CA -0.878 57.328 58.200 0.010 0.000 0.826 142 S CB 1.108 64.318 63.200 0.016 0.000 1.139 142 S HN 0.719 nan 8.310 nan 0.000 0.474 143 M N 1.038 120.614 119.600 -0.040 0.000 2.159 143 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 143 M C 2.239 178.526 176.300 -0.022 0.000 1.063 143 M CA 1.581 56.848 55.300 -0.055 0.000 1.110 143 M CB -0.479 32.037 32.600 -0.139 0.000 1.374 143 M HN 0.852 nan 8.290 nan 0.000 0.411 144 K N 0.993 121.382 120.400 -0.018 0.000 2.057 144 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 144 K C 1.758 178.364 176.600 0.011 0.000 1.050 144 K CA 1.055 57.342 56.287 0.001 0.000 0.935 144 K CB -0.003 32.499 32.500 0.002 0.000 0.715 144 K HN 0.300 nan 8.250 nan 0.000 0.439 145 L N 0.811 122.040 121.223 0.011 0.000 2.156 145 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 145 L C 2.346 179.226 176.870 0.017 0.000 1.095 145 L CA 0.827 55.676 54.840 0.015 0.000 0.770 145 L CB -0.238 41.831 42.059 0.016 0.000 0.914 145 L HN 0.193 nan 8.230 nan 0.000 0.439 146 E N -0.092 120.117 120.200 0.015 0.000 2.072 146 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 146 E C 2.029 178.645 176.600 0.026 0.000 0.982 146 E CA 1.094 57.505 56.400 0.019 0.000 0.803 146 E CB -0.043 29.668 29.700 0.017 0.000 0.755 146 E HN 0.292 nan 8.360 nan 0.000 0.453 147 L N -0.366 120.875 121.223 0.030 0.000 2.567 147 L HA 0.203 4.542 4.340 -0.002 0.000 0.225 147 L C 1.023 177.912 176.870 0.032 0.000 1.119 147 L CA 0.746 55.610 54.840 0.040 0.000 0.871 147 L CB 0.117 42.213 42.059 0.061 0.000 1.036 147 L HN 0.254 nan 8.230 nan 0.000 0.459 148 G N -0.210 108.605 108.800 0.025 0.000 2.283 148 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.280 148 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.280 148 G C 0.201 175.114 174.900 0.023 0.000 1.029 148 G CA 0.612 45.725 45.100 0.021 0.000 0.840 148 G HN 0.397 nan 8.290 nan 0.000 0.505 149 S N -1.137 114.578 115.700 0.026 0.000 2.567 149 S HA 0.425 4.894 4.470 -0.002 0.000 0.270 149 S C -0.622 173.995 174.600 0.028 0.000 1.152 149 S CA -1.028 57.189 58.200 0.027 0.000 0.835 149 S CB 1.694 64.913 63.200 0.033 0.000 1.115 149 S HN 0.294 nan 8.310 nan 0.000 0.459 150 E N 1.304 121.519 120.200 0.026 0.000 2.413 150 E HA 0.213 4.563 4.350 -0.002 0.000 0.263 150 E C -0.750 175.872 176.600 0.035 0.000 1.015 150 E CA 0.267 56.681 56.400 0.023 0.000 0.916 150 E CB 0.753 30.465 29.700 0.021 0.000 0.947 150 E HN 0.355 nan 8.360 nan 0.000 0.440 151 V N 5.517 125.444 119.914 0.022 0.000 2.444 151 V HA 0.202 4.321 4.120 -0.002 0.000 0.294 151 V C -2.253 173.858 176.094 0.029 0.000 1.022 151 V CA -2.098 60.228 62.300 0.043 0.000 0.850 151 V CB 1.696 33.503 31.823 -0.026 0.000 0.992 151 V HN 0.503 nan 8.190 nan 0.000 0.426 152 P HA -0.002 nan 4.420 nan 0.000 0.256 152 P C 0.743 178.063 177.300 0.034 0.000 1.189 152 P CA 0.073 63.208 63.100 0.058 0.000 0.808 152 P CB 0.462 32.217 31.700 0.091 0.000 0.793 153 L N 5.474 126.692 121.223 -0.008 0.000 2.043 153 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 153 L C 1.791 178.665 176.870 0.007 0.000 1.075 153 L CA 1.925 56.744 54.840 -0.035 0.000 0.752 153 L CB -1.222 40.807 42.059 -0.051 0.000 0.891 153 L HN 0.276 nan 8.230 nan 0.000 0.432 154 L N -0.824 120.408 121.223 0.015 0.000 2.131 154 L HA -0.149 4.191 4.340 -0.002 0.000 0.210 154 L C 2.704 179.659 176.870 0.141 0.000 1.092 154 L CA 2.027 56.897 54.840 0.050 0.000 0.759 154 L CB -0.910 41.144 42.059 -0.008 0.000 0.903 154 L HN 0.582 nan 8.230 nan 0.000 0.435 155 S N -1.825 113.956 115.700 0.134 0.000 2.382 155 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 155 S C 1.888 176.643 174.600 0.259 0.000 1.027 155 S CA 1.326 59.649 58.200 0.206 0.000 0.991 155 S CB -1.151 62.208 63.200 0.264 0.000 0.823 155 S HN 0.258 nan 8.310 nan 0.000 0.469 156 V N 1.110 121.106 119.914 0.137 0.000 2.358 156 V HA -0.058 4.061 4.120 -0.002 0.000 0.246 156 V C 2.125 178.247 176.094 0.048 0.000 1.047 156 V CA 1.924 64.208 62.300 -0.026 0.000 1.035 156 V CB -1.131 30.542 31.823 -0.250 0.000 0.658 156 V HN 0.544 nan 8.190 nan 0.000 0.452 157 F N 1.461 121.381 119.950 -0.050 0.000 2.069 157 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 157 F C 2.636 178.432 175.800 -0.007 0.000 1.113 157 F CA 1.905 59.881 58.000 -0.040 0.000 1.214 157 F CB -0.278 38.700 39.000 -0.038 0.000 0.978 157 F HN -0.048 nan 8.300 nan 0.000 0.474 158 R N -0.362 120.231 120.500 0.154 0.000 2.083 158 R HA -0.195 4.144 4.340 -0.002 0.000 0.237 158 R C 2.624 178.899 176.300 -0.041 0.000 1.137 158 R CA 1.609 57.738 56.100 0.048 0.000 0.951 158 R CB -0.995 29.379 30.300 0.124 0.000 0.851 158 R HN 0.368 nan 8.270 nan 0.000 0.434 159 S N 0.855 116.573 115.700 0.030 0.000 2.356 159 S HA -0.136 4.333 4.470 -0.002 0.000 0.223 159 S C 1.917 176.495 174.600 -0.037 0.000 1.032 159 S CA 1.131 59.355 58.200 0.042 0.000 1.005 159 S CB -0.189 63.122 63.200 0.185 0.000 0.867 159 S HN 0.230 nan 8.310 nan 0.000 0.449 160 L N 1.707 122.871 121.223 -0.097 0.000 2.017 160 L HA 0.034 4.373 4.340 -0.002 0.000 0.208 160 L C 2.096 178.842 176.870 -0.207 0.000 1.073 160 L CA 1.664 56.416 54.840 -0.146 0.000 0.745 160 L CB -0.765 41.188 42.059 -0.177 0.000 0.894 160 L HN 0.326 nan 8.230 nan 0.000 0.432 161 I N -0.614 119.743 120.570 -0.354 0.000 2.286 161 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 161 I C 2.360 178.372 176.117 -0.175 0.000 1.115 161 I CA 1.533 62.624 61.300 -0.348 0.000 1.392 161 I CB -1.810 35.851 38.000 -0.564 0.000 1.065 161 I HN 0.293 nan 8.210 nan 0.000 0.418 162 T N 1.424 115.900 114.554 -0.129 0.000 2.746 162 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 162 T C 1.750 176.427 174.700 -0.037 0.000 1.039 162 T CA 1.337 63.401 62.100 -0.060 0.000 1.142 162 T CB -0.169 68.678 68.868 -0.034 0.000 0.866 162 T HN 0.287 nan 8.240 nan 0.000 0.444 163 N N 1.192 119.868 118.700 -0.041 0.000 2.142 163 N HA 0.055 4.794 4.740 -0.002 0.000 0.186 163 N C 1.924 177.425 175.510 -0.015 0.000 1.023 163 N CA 0.794 53.832 53.050 -0.019 0.000 0.852 163 N CB -0.476 38.002 38.487 -0.015 0.000 0.998 163 N HN 0.338 nan 8.380 nan 0.000 0.424 164 L N 0.668 121.864 121.223 -0.045 0.000 2.046 164 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 164 L C 2.087 178.966 176.870 0.015 0.000 1.077 164 L CA 1.217 56.035 54.840 -0.038 0.000 0.747 164 L CB -0.431 41.568 42.059 -0.099 0.000 0.896 164 L HN 0.092 nan 8.230 nan 0.000 0.432 165 D N 0.046 120.449 120.400 0.004 0.000 2.097 165 D HA -0.238 4.401 4.640 -0.002 0.000 0.195 165 D C 2.332 178.689 176.300 0.095 0.000 0.989 165 D CA 1.243 55.279 54.000 0.060 0.000 0.827 165 D CB 0.071 40.885 40.800 0.023 0.000 0.966 165 D HN 0.040 nan 8.370 nan 0.000 0.456 166 R N -0.289 120.243 120.500 0.054 0.000 2.073 166 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 166 R C 2.458 178.800 176.300 0.070 0.000 1.134 166 R CA 1.115 57.245 56.100 0.050 0.000 0.952 166 R CB -0.332 29.985 30.300 0.029 0.000 0.850 166 R HN 0.265 nan 8.270 nan 0.000 0.433 167 L N -0.461 120.809 121.223 0.078 0.000 2.083 167 L HA -0.208 4.131 4.340 -0.002 0.000 0.209 167 L C 2.416 179.385 176.870 0.164 0.000 1.083 167 L CA 1.256 56.156 54.840 0.099 0.000 0.752 167 L CB -0.595 41.508 42.059 0.073 0.000 0.899 167 L HN 0.271 nan 8.230 nan 0.000 0.433 168 Y N 0.349 120.668 120.300 0.032 0.000 2.200 168 Y HA -0.222 4.326 4.550 -0.002 0.000 0.290 168 Y C 2.270 178.245 175.900 0.124 0.000 1.137 168 Y CA 1.277 59.415 58.100 0.063 0.000 1.163 168 Y CB -0.160 38.302 38.460 0.004 0.000 0.988 168 Y HN -0.042 nan 8.280 nan 0.000 0.518 169 L N 0.554 121.796 121.223 0.032 0.000 2.079 169 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 169 L C 2.212 179.043 176.870 -0.064 0.000 1.081 169 L CA 2.115 56.918 54.840 -0.062 0.000 0.752 169 L CB -1.165 40.900 42.059 0.009 0.000 0.896 169 L HN 0.293 nan 8.230 nan 0.000 0.433 170 N N -0.919 117.783 118.700 0.003 0.000 2.216 170 N HA -0.233 4.506 4.740 -0.002 0.000 0.183 170 N C 1.833 177.345 175.510 0.002 0.000 1.017 170 N CA 0.800 53.851 53.050 0.002 0.000 0.861 170 N CB -0.236 38.270 38.487 0.031 0.000 0.986 170 N HN 0.269 nan 8.380 nan 0.000 0.428 171 F N 1.025 120.909 119.950 -0.109 0.000 2.161 171 F HA -0.039 4.487 4.527 -0.002 0.000 0.300 171 F C 1.647 177.348 175.800 -0.165 0.000 1.089 171 F CA 1.162 59.099 58.000 -0.106 0.000 1.282 171 F CB -0.170 38.793 39.000 -0.061 0.000 1.010 171 F HN 0.056 nan 8.300 nan 0.000 0.485 172 L N -0.176 120.916 121.223 -0.217 0.000 2.191 172 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 172 L C 2.135 178.855 176.870 -0.250 0.000 1.103 172 L CA 1.455 56.121 54.840 -0.290 0.000 0.769 172 L CB -0.525 41.363 42.059 -0.285 0.000 0.908 172 L HN 0.153 nan 8.230 nan 0.000 0.438 173 K N -0.863 119.419 120.400 -0.195 0.000 2.287 173 K HA 0.132 4.451 4.320 -0.002 0.000 0.199 173 K C 0.301 176.806 176.600 -0.158 0.000 1.061 173 K CA 0.292 56.490 56.287 -0.149 0.000 0.976 173 K CB 0.495 32.936 32.500 -0.097 0.000 0.898 173 K HN 0.158 nan 8.250 nan 0.000 0.492 174 N N 1.627 120.230 118.700 -0.162 0.000 2.765 174 N HA 0.116 4.855 4.740 -0.002 0.000 0.277 174 N C -2.396 173.005 175.510 -0.181 0.000 1.750 174 N CA -0.951 52.014 53.050 -0.141 0.000 0.827 174 N CB 1.417 39.858 38.487 -0.075 0.000 1.200 174 N HN -0.003 nan 8.380 nan 0.000 0.494 175 P HA -0.131 nan 4.420 nan 0.000 0.221 175 P C 1.178 178.386 177.300 -0.154 0.000 1.145 175 P CA 1.014 63.793 63.100 -0.536 0.000 0.795 175 P CB 0.442 31.642 31.700 -0.834 0.000 0.775 176 M N -0.890 118.639 119.600 -0.119 0.000 2.349 176 M HA -0.061 4.418 4.480 -0.002 0.000 0.266 176 M C 1.520 177.812 176.300 -0.013 0.000 1.076 176 M CA 1.249 56.512 55.300 -0.062 0.000 1.126 176 M CB -0.635 31.916 32.600 -0.080 0.000 1.392 176 M HN -0.193 nan 8.290 nan 0.000 0.440 177 D N 0.992 121.390 120.400 -0.003 0.000 2.133 177 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 177 D C 1.715 178.044 176.300 0.049 0.000 0.997 177 D CA 1.185 55.196 54.000 0.018 0.000 0.840 177 D CB -0.294 40.518 40.800 0.020 0.000 0.947 177 D HN 0.244 nan 8.370 nan 0.000 0.452 178 I N 0.643 121.280 120.570 0.112 0.000 2.264 178 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 178 I C 2.031 178.175 176.117 0.045 0.000 1.111 178 I CA 1.070 62.445 61.300 0.125 0.000 1.382 178 I CB -0.160 37.983 38.000 0.239 0.000 1.060 178 I HN 0.006 nan 8.210 nan 0.000 0.418 179 L N 0.272 121.499 121.223 0.008 0.000 2.083 179 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 179 L C 2.196 179.021 176.870 -0.076 0.000 1.083 179 L CA 1.242 56.022 54.840 -0.101 0.000 0.752 179 L CB -0.986 41.019 42.059 -0.089 0.000 0.899 179 L HN 0.355 nan 8.230 nan 0.000 0.433 180 N N 0.259 118.941 118.700 -0.030 0.000 2.188 180 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 180 N C 1.960 177.463 175.510 -0.012 0.000 1.018 180 N CA 1.167 54.206 53.050 -0.019 0.000 0.858 180 N CB -0.209 38.273 38.487 -0.008 0.000 0.989 180 N HN 0.351 nan 8.380 nan 0.000 0.426 181 L N 0.554 121.777 121.223 -0.000 0.000 2.093 181 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 181 L C 2.272 179.146 176.870 0.005 0.000 1.085 181 L CA 0.588 55.435 54.840 0.011 0.000 0.755 181 L CB -0.400 41.677 42.059 0.029 0.000 0.904 181 L HN -0.055 nan 8.230 nan 0.000 0.435 182 V N 0.007 119.909 119.914 -0.021 0.000 2.261 182 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 182 V C 2.688 178.770 176.094 -0.019 0.000 1.047 182 V CA 1.948 64.227 62.300 -0.036 0.000 1.015 182 V CB -0.642 31.061 31.823 -0.200 0.000 0.642 182 V HN 0.457 nan 8.190 nan 0.000 0.446 183 R N 0.281 120.757 120.500 -0.040 0.000 2.096 183 R HA -0.239 4.100 4.340 -0.002 0.000 0.240 183 R C 1.884 178.189 176.300 0.008 0.000 1.139 183 R CA 2.442 58.534 56.100 -0.012 0.000 0.952 183 R CB -0.432 29.855 30.300 -0.021 0.000 0.854 183 R HN 0.515 nan 8.270 nan 0.000 0.436 184 D N -0.312 120.091 120.400 0.005 0.000 2.310 184 D HA -0.067 4.573 4.640 -0.002 0.000 0.212 184 D C 0.511 176.821 176.300 0.015 0.000 0.965 184 D CA 0.872 54.878 54.000 0.010 0.000 0.879 184 D CB 0.087 40.892 40.800 0.008 0.000 0.921 184 D HN 0.280 nan 8.370 nan 0.000 0.510 185 N N -0.408 118.305 118.700 0.022 0.000 2.197 185 N HA 0.113 4.852 4.740 -0.002 0.000 0.228 185 N C -0.288 175.246 175.510 0.041 0.000 1.212 185 N CA -0.098 52.968 53.050 0.026 0.000 0.883 185 N CB 0.986 39.490 38.487 0.029 0.000 1.107 185 N HN 0.234 nan 8.380 nan 0.000 0.519 186 M N 0.995 120.628 119.600 0.055 0.000 2.478 186 M HA 0.423 4.902 4.480 -0.002 0.000 0.327 186 M C -0.657 175.696 176.300 0.089 0.000 1.187 186 M CA -0.534 54.824 55.300 0.097 0.000 1.022 186 M CB 1.617 34.295 32.600 0.130 0.000 1.629 186 M HN -0.153 nan 8.290 nan 0.000 0.461 187 I N 5.535 126.181 120.570 0.127 0.000 2.421 187 I HA 0.165 4.334 4.170 -0.002 0.000 0.291 187 I C -0.761 175.469 176.117 0.189 0.000 1.089 187 I CA 0.069 61.434 61.300 0.110 0.000 1.354 187 I CB -0.125 37.922 38.000 0.079 0.000 1.413 187 I HN 0.598 nan 8.210 nan 0.000 0.513 188 L N 4.402 125.700 121.223 0.126 0.000 2.303 188 L HA 0.659 4.998 4.340 -0.002 0.000 0.256 188 L C 0.966 177.898 176.870 0.103 0.000 1.034 188 L CA -0.771 54.142 54.840 0.121 0.000 0.832 188 L CB 1.799 43.905 42.059 0.077 0.000 1.403 188 L HN 0.717 nan 8.230 nan 0.000 0.419 189 G N 0.612 109.466 108.800 0.090 0.000 2.143 189 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.248 189 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.248 189 G C -0.287 174.667 174.900 0.091 0.000 0.991 189 G CA 0.243 45.387 45.100 0.074 0.000 0.689 189 G HN 0.735 nan 8.290 nan 0.000 0.522 190 V N -3.615 116.380 119.914 0.135 0.000 2.960 190 V HA 0.853 4.972 4.120 -0.002 0.000 0.315 190 V C 0.520 176.716 176.094 0.170 0.000 1.087 190 V CA -1.523 60.869 62.300 0.155 0.000 0.982 190 V CB 1.774 33.719 31.823 0.203 0.000 1.039 190 V HN 0.430 nan 8.190 nan 0.000 0.437 191 R N 1.036 121.621 120.500 0.143 0.000 2.438 191 R HA 0.687 5.026 4.340 -0.002 0.000 0.287 191 R C -0.605 175.776 176.300 0.136 0.000 1.077 191 R CA 0.108 56.275 56.100 0.112 0.000 1.034 191 R CB 1.317 31.661 30.300 0.073 0.000 0.993 191 R HN 1.135 nan 8.270 nan 0.000 0.459 192 V N 0.024 119.969 119.914 0.051 0.000 3.114 192 V HA 0.605 4.724 4.120 -0.002 0.000 0.308 192 V C -1.381 174.652 176.094 -0.103 0.000 1.168 192 V CA -1.078 61.196 62.300 -0.043 0.000 1.015 192 V CB 2.043 33.790 31.823 -0.127 0.000 1.050 192 V HN 0.795 nan 8.190 nan 0.000 0.433 193 K N 2.527 122.833 120.400 -0.157 0.000 2.345 193 K HA 0.632 4.951 4.320 -0.002 0.000 0.255 193 K C -1.492 174.936 176.600 -0.286 0.000 0.934 193 K CA -0.869 55.293 56.287 -0.207 0.000 0.801 193 K CB 1.842 34.268 32.500 -0.123 0.000 1.137 193 K HN 0.736 nan 8.250 nan 0.000 0.424 194 I N 6.336 126.613 120.570 -0.488 0.000 2.312 194 I HA 0.192 4.361 4.170 -0.002 0.000 0.291 194 I C 0.423 176.370 176.117 -0.284 0.000 1.031 194 I CA -0.450 60.580 61.300 -0.451 0.000 1.293 194 I CB 0.548 38.057 38.000 -0.818 0.000 1.403 194 I HN 0.601 nan 8.210 nan 0.000 0.484 195 L N 5.147 126.281 121.223 -0.148 0.000 2.479 195 L HA 0.748 5.087 4.340 -0.002 0.000 0.249 195 L C 1.138 177.981 176.870 -0.046 0.000 1.178 195 L CA -0.200 54.590 54.840 -0.083 0.000 0.811 195 L CB 0.501 42.527 42.059 -0.056 0.000 1.187 195 L HN 0.819 nan 8.230 nan 0.000 0.480 196 G N 0.619 109.406 108.800 -0.022 0.000 2.545 196 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 196 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 196 G C -0.783 174.127 174.900 0.017 0.000 1.314 196 G CA -0.150 44.949 45.100 -0.001 0.000 0.906 196 G HN 0.781 nan 8.290 nan 0.000 0.563 197 D N 0.955 121.372 120.400 0.028 0.000 2.458 197 D HA 0.511 5.150 4.640 -0.002 0.000 0.243 197 D C 1.431 177.774 176.300 0.072 0.000 1.146 197 D CA 2.116 56.141 54.000 0.041 0.000 0.877 197 D CB 0.087 40.909 40.800 0.037 0.000 1.176 197 D HN 2.113 nan 8.370 nan 0.000 0.461 198 G N 2.833 111.680 108.800 0.078 0.000 2.249 198 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.273 198 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.273 198 G C 0.445 175.472 174.900 0.212 0.000 1.036 198 G CA 0.482 45.655 45.100 0.123 0.000 0.824 198 G HN 0.708 nan 8.290 nan 0.000 0.504 199 S N -0.468 115.308 115.700 0.126 0.000 2.558 199 S HA 0.558 5.027 4.470 -0.002 0.000 0.291 199 S C 0.213 174.922 174.600 0.182 0.000 1.306 199 S CA 0.849 59.092 58.200 0.070 0.000 1.056 199 S CB 0.009 63.210 63.200 0.003 0.000 0.836 199 S HN 1.665 nan 8.310 nan 0.000 0.504 200 F N 0.869 120.818 119.950 -0.003 0.000 2.741 200 F HA 0.764 5.290 4.527 -0.002 0.000 0.313 200 F C -0.940 174.855 175.800 -0.008 0.000 1.153 200 F CA -1.145 56.852 58.000 -0.005 0.000 0.931 200 F CB 0.981 39.976 39.000 -0.008 0.000 1.335 200 F HN 0.466 nan 8.300 nan 0.000 0.460 201 E N 0.242 120.541 120.200 0.166 0.000 2.336 201 E HA 0.805 5.154 4.350 -0.002 0.000 0.267 201 E C -0.569 176.134 176.600 0.172 0.000 0.906 201 E CA -1.350 55.084 56.400 0.056 0.000 0.781 201 E CB 2.596 32.316 29.700 0.033 0.000 1.261 201 E HN 1.139 nan 8.360 nan 0.000 0.436 202 G N 0.447 109.308 108.800 0.101 0.000 2.321 202 G HA2 0.258 4.217 3.960 -0.002 0.000 0.296 202 G HA3 0.258 4.217 3.960 -0.002 0.000 0.296 202 G C -1.621 173.324 174.900 0.075 0.000 1.287 202 G CA -0.895 44.271 45.100 0.110 0.000 0.846 202 G HN 0.278 nan 8.290 nan 0.000 0.508 203 I N 1.520 122.131 120.570 0.068 0.000 2.365 203 I HA 0.501 4.670 4.170 -0.002 0.000 0.291 203 I C 1.050 177.198 176.117 0.053 0.000 1.004 203 I CA -0.582 60.755 61.300 0.062 0.000 1.311 203 I CB 1.025 39.056 38.000 0.052 0.000 1.401 203 I HN 0.720 nan 8.210 nan 0.000 0.491 204 A N 6.836 129.692 122.820 0.060 0.000 2.457 204 A HA 0.222 4.541 4.320 -0.002 0.000 0.298 204 A C 1.109 178.715 177.584 0.036 0.000 1.288 204 A CA -0.289 51.767 52.037 0.032 0.000 0.956 204 A CB -0.079 18.962 19.000 0.068 0.000 1.135 204 A HN 0.728 nan 8.150 nan 0.000 0.535 205 E N 1.107 121.313 120.200 0.010 0.000 2.086 205 E HA 0.041 4.390 4.350 -0.002 0.000 0.190 205 E C 0.072 176.676 176.600 0.006 0.000 0.975 205 E CA 1.071 57.478 56.400 0.013 0.000 0.813 205 E CB 0.209 29.913 29.700 0.006 0.000 0.768 205 E HN 0.877 nan 8.360 nan 0.000 0.457 206 D N -1.459 118.931 120.400 -0.017 0.000 2.871 206 D HA 0.163 4.802 4.640 -0.002 0.000 0.330 206 D C -1.542 174.727 176.300 -0.051 0.000 1.364 206 D CA -0.574 53.417 54.000 -0.016 0.000 0.759 206 D CB 0.440 41.237 40.800 -0.005 0.000 1.325 206 D HN -0.040 nan 8.370 nan 0.000 0.452 207 I N -0.732 119.818 120.570 -0.033 0.000 2.562 207 I HA 0.696 4.865 4.170 -0.002 0.000 0.301 207 I C -0.215 175.905 176.117 0.004 0.000 1.003 207 I CA -0.860 60.421 61.300 -0.032 0.000 1.127 207 I CB 1.672 39.664 38.000 -0.012 0.000 1.304 207 I HN 0.338 nan 8.210 nan 0.000 0.446 208 D N 2.994 123.423 120.400 0.048 0.000 2.507 208 D HA 0.056 4.695 4.640 -0.002 0.000 0.280 208 D C 0.668 177.037 176.300 0.114 0.000 1.219 208 D CA -0.268 53.783 54.000 0.085 0.000 1.085 208 D CB 0.211 41.079 40.800 0.113 0.000 1.134 208 D HN 0.722 nan 8.370 nan 0.000 0.583 209 D N -1.124 119.373 120.400 0.160 0.000 2.350 209 D HA -0.148 4.492 4.640 -0.002 0.000 0.216 209 D C 1.027 177.332 176.300 0.008 0.000 0.968 209 D CA 0.508 54.561 54.000 0.088 0.000 0.894 209 D CB -0.382 40.471 40.800 0.088 0.000 0.909 209 D HN 0.272 nan 8.370 nan 0.000 0.520 210 F N 0.012 120.001 119.950 0.066 0.000 2.678 210 F HA 0.352 4.878 4.527 -0.001 0.000 0.305 210 F C 2.015 177.917 175.800 0.171 0.000 1.090 210 F CA 0.307 58.369 58.000 0.104 0.000 1.272 210 F CB 0.871 39.932 39.000 0.101 0.000 1.060 210 F HN 0.169 nan 8.300 nan 0.000 0.576 211 G N 0.936 109.903 108.800 0.279 0.000 2.157 211 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.248 211 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.248 211 G C 0.448 175.668 174.900 0.533 0.000 0.979 211 G CA -0.497 44.784 45.100 0.301 0.000 0.650 211 G HN 0.286 nan 8.290 nan 0.000 0.529 212 R N -0.498 120.229 120.500 0.378 0.000 2.490 212 R HA 0.491 4.830 4.340 -0.002 0.000 0.280 212 R C 0.233 176.507 176.300 -0.042 0.000 1.077 212 R CA -0.692 55.578 56.100 0.283 0.000 1.065 212 R CB 0.904 31.315 30.300 0.185 0.000 1.003 212 R HN 0.195 nan 8.270 nan 0.000 0.470 213 L N 4.412 125.325 121.223 -0.517 0.000 2.319 213 L HA 0.199 4.538 4.340 -0.002 0.000 0.280 213 L C -0.583 176.084 176.870 -0.339 0.000 1.099 213 L CA 0.165 54.547 54.840 -0.763 0.000 0.828 213 L CB 0.632 41.765 42.059 -1.543 0.000 1.150 213 L HN 0.432 nan 8.230 nan 0.000 0.442 214 I N 6.864 127.316 120.570 -0.196 0.000 2.304 214 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 214 I C -0.104 175.977 176.117 -0.061 0.000 1.018 214 I CA -0.321 60.925 61.300 -0.091 0.000 1.260 214 I CB 0.786 38.757 38.000 -0.050 0.000 1.390 214 I HN 0.388 nan 8.210 nan 0.000 0.475 215 I N 6.465 127.028 120.570 -0.013 0.000 2.404 215 I HA 0.367 4.536 4.170 -0.002 0.000 0.293 215 I C 0.402 176.547 176.117 0.047 0.000 0.992 215 I CA -0.691 60.640 61.300 0.051 0.000 1.149 215 I CB 1.788 39.908 38.000 0.201 0.000 1.315 215 I HN 0.522 nan 8.210 nan 0.000 0.446 216 R N 5.936 126.463 120.500 0.044 0.000 2.215 216 R HA 0.508 4.847 4.340 -0.002 0.000 0.336 216 R C -1.094 175.234 176.300 0.048 0.000 0.996 216 R CA -0.678 55.438 56.100 0.027 0.000 0.847 216 R CB 0.743 31.055 30.300 0.019 0.000 1.127 216 R HN 0.394 nan 8.270 nan 0.000 0.465 217 L N 3.160 124.403 121.223 0.034 0.000 2.466 217 L HA 0.068 4.407 4.340 -0.002 0.000 0.257 217 L C 1.319 178.208 176.870 0.031 0.000 1.189 217 L CA 0.336 55.207 54.840 0.051 0.000 0.813 217 L CB 0.787 42.853 42.059 0.011 0.000 1.118 217 L HN 0.638 nan 8.230 nan 0.000 0.471 218 D N -0.498 119.925 120.400 0.038 0.000 2.182 218 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 218 D C 2.003 178.311 176.300 0.013 0.000 0.986 218 D CA 1.602 55.617 54.000 0.026 0.000 0.847 218 D CB -0.012 40.805 40.800 0.029 0.000 0.942 218 D HN 0.689 nan 8.370 nan 0.000 0.467 219 S N -0.907 114.797 115.700 0.007 0.000 2.474 219 S HA 0.074 4.543 4.470 -0.002 0.000 0.235 219 S C 1.842 176.437 174.600 -0.008 0.000 0.997 219 S CA 1.234 59.432 58.200 -0.003 0.000 0.949 219 S CB 0.131 63.324 63.200 -0.012 0.000 0.766 219 S HN 0.367 nan 8.310 nan 0.000 0.517 220 G N 0.752 109.548 108.800 -0.008 0.000 2.238 220 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 220 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 220 G C -0.116 174.770 174.900 -0.024 0.000 0.996 220 G CA 0.097 45.190 45.100 -0.011 0.000 0.632 220 G HN 0.753 nan 8.290 nan 0.000 0.503 221 E N 0.657 120.834 120.200 -0.038 0.000 2.442 221 E HA 0.375 4.724 4.350 -0.002 0.000 0.262 221 E C -0.184 176.374 176.600 -0.070 0.000 1.004 221 E CA -0.048 56.314 56.400 -0.064 0.000 0.928 221 E CB 0.680 30.323 29.700 -0.095 0.000 0.937 221 E HN 0.190 nan 8.360 nan 0.000 0.446 222 V N 5.130 124.999 119.914 -0.075 0.000 2.417 222 V HA 0.325 4.445 4.120 -0.002 0.000 0.291 222 V C -0.193 175.837 176.094 -0.106 0.000 1.024 222 V CA -0.542 61.717 62.300 -0.069 0.000 0.861 222 V CB 1.560 33.356 31.823 -0.044 0.000 0.985 222 V HN 0.641 nan 8.190 nan 0.000 0.436 223 K N 3.790 124.118 120.400 -0.120 0.000 2.318 223 K HA 0.630 4.949 4.320 -0.002 0.000 0.249 223 K C -0.962 175.606 176.600 -0.055 0.000 0.942 223 K CA -0.915 55.281 56.287 -0.152 0.000 0.808 223 K CB 2.521 34.790 32.500 -0.385 0.000 1.189 223 K HN 0.519 nan 8.250 nan 0.000 0.428 224 K N 1.937 122.313 120.400 -0.039 0.000 2.339 224 K HA 0.327 4.646 4.320 -0.002 0.000 0.264 224 K C -0.833 175.784 176.600 0.028 0.000 0.986 224 K CA -0.739 55.538 56.287 -0.017 0.000 0.866 224 K CB 1.780 34.271 32.500 -0.015 0.000 1.103 224 K HN 0.188 nan 8.250 nan 0.000 0.441 225 V N 5.032 124.941 119.914 -0.007 0.000 2.407 225 V HA 0.276 4.395 4.120 -0.002 0.000 0.278 225 V C 0.527 176.754 176.094 0.222 0.000 1.037 225 V CA -0.838 61.499 62.300 0.062 0.000 0.900 225 V CB 0.896 32.664 31.823 -0.091 0.000 0.983 225 V HN 0.666 nan 8.190 nan 0.000 0.459 226 I N 4.934 125.713 120.570 0.348 0.000 2.634 226 I HA 0.022 4.191 4.170 -0.002 0.000 0.284 226 I C 1.372 177.944 176.117 0.759 0.000 1.124 226 I CA -0.243 61.360 61.300 0.504 0.000 1.417 226 I CB 0.578 38.775 38.000 0.329 0.000 1.396 226 I HN 0.878 nan 8.210 nan 0.000 0.571 227 Y N 4.293 124.909 120.300 0.527 0.000 2.639 227 Y HA 0.175 4.724 4.550 -0.002 0.000 0.297 227 Y C 0.904 176.741 175.900 -0.106 0.000 1.151 227 Y CA -0.775 57.334 58.100 0.015 0.000 1.335 227 Y CB -0.942 37.447 38.460 -0.118 0.000 0.994 227 Y HN 0.382 nan 8.280 nan 0.000 0.548 228 G N 0.718 109.240 108.800 -0.462 0.000 2.322 228 G HA2 0.325 4.284 3.960 -0.002 0.000 0.309 228 G HA3 0.325 4.284 3.960 -0.002 0.000 0.309 228 G C -0.552 174.191 174.900 -0.262 0.000 1.121 228 G CA 0.023 44.720 45.100 -0.671 0.000 0.886 228 G HN 0.267 nan 8.290 nan 0.000 0.447 229 D N -0.034 120.203 120.400 -0.272 0.000 2.983 229 D HA -0.202 4.437 4.640 -0.002 0.000 0.225 229 D C 0.303 176.568 176.300 -0.059 0.000 1.174 229 D CA 1.122 55.043 54.000 -0.131 0.000 0.831 229 D CB -1.066 39.679 40.800 -0.092 0.000 1.104 229 D HN 0.293 nan 8.370 nan 0.000 0.421 230 V N -0.302 119.589 119.914 -0.039 0.000 2.769 230 V HA 0.662 4.781 4.120 -0.002 0.000 0.312 230 V C 0.486 176.591 176.094 0.018 0.000 1.058 230 V CA -0.479 61.836 62.300 0.025 0.000 0.952 230 V CB 2.015 33.907 31.823 0.114 0.000 1.019 230 V HN 0.128 nan 8.190 nan 0.000 0.445 231 S N 2.687 118.393 115.700 0.009 0.000 2.509 231 S HA 0.759 5.228 4.470 -0.002 0.000 0.297 231 S C -0.996 173.594 174.600 -0.016 0.000 1.118 231 S CA -0.522 57.678 58.200 -0.001 0.000 1.074 231 S CB 1.017 64.209 63.200 -0.013 0.000 1.038 231 S HN 0.664 nan 8.310 nan 0.000 0.498 232 L N 4.852 126.062 121.223 -0.022 0.000 2.365 232 L HA 0.726 5.065 4.340 -0.002 0.000 0.273 232 L C -0.573 176.197 176.870 -0.167 0.000 1.000 232 L CA -0.705 54.078 54.840 -0.095 0.000 0.819 232 L CB 1.478 43.508 42.059 -0.048 0.000 1.284 232 L HN 0.791 nan 8.230 nan 0.000 0.418 233 R N 3.703 124.080 120.500 -0.205 0.000 2.621 233 R HA 0.455 4.794 4.340 -0.002 0.000 0.292 233 R C -1.766 174.417 176.300 -0.196 0.000 0.969 233 R CA -0.593 55.411 56.100 -0.160 0.000 0.887 233 R CB 1.299 31.559 30.300 -0.068 0.000 1.180 233 R HN 0.488 nan 8.270 nan 0.000 0.450 234 F N 4.363 124.335 119.950 0.038 0.000 2.427 234 F HA 0.308 4.834 4.527 -0.002 0.000 0.352 234 F C 0.496 176.277 175.800 -0.032 0.000 1.100 234 F CA -0.165 57.846 58.000 0.019 0.000 1.191 234 F CB 0.828 39.846 39.000 0.029 0.000 1.128 234 F HN 0.253 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.316 121.223 0.155 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.878 54.840 0.063 0.000 0.813 235 L CB 0.000 42.083 42.059 0.040 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502