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 2dxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNAVLVNYK 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 1.627 122.847 121.223 -0.006 0.000 2.313 2 L HA 0.405 4.744 4.340 -0.002 0.000 0.214 2 L C 1.423 178.310 176.870 0.029 0.000 1.119 2 L CA 1.040 55.886 54.840 0.009 0.000 0.809 2 L CB -0.471 41.604 42.059 0.027 0.000 0.933 2 L HN 0.866 nan 8.230 nan 0.000 0.449 3 G N 1.442 110.257 108.800 0.025 0.000 2.323 3 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.292 3 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.292 3 G C 0.197 175.118 174.900 0.035 0.000 1.040 3 G CA -0.094 45.021 45.100 0.025 0.000 0.942 3 G HN 0.238 nan 8.290 nan 0.000 0.506 4 L N -0.630 120.622 121.223 0.049 0.000 2.453 4 L HA 0.229 4.568 4.340 -0.002 0.000 0.272 4 L C 1.315 178.205 176.870 0.033 0.000 1.182 4 L CA -0.084 54.786 54.840 0.052 0.000 0.858 4 L CB 0.580 42.682 42.059 0.072 0.000 1.120 4 L HN -0.011 nan 8.230 nan 0.000 0.474 5 K N 1.069 121.483 120.400 0.025 0.000 2.399 5 K HA 0.129 4.448 4.320 -0.002 0.000 0.204 5 K C 0.546 177.156 176.600 0.018 0.000 1.023 5 K CA -0.025 56.273 56.287 0.019 0.000 1.127 5 K CB 0.155 32.664 32.500 0.015 0.000 0.856 5 K HN 0.741 nan 8.250 nan 0.000 0.514 6 T N -1.781 112.783 114.554 0.017 0.000 2.856 6 T HA 0.156 4.505 4.350 -0.002 0.000 0.306 6 T C 1.366 176.082 174.700 0.028 0.000 1.062 6 T CA -0.236 61.874 62.100 0.017 0.000 1.083 6 T CB 1.309 70.180 68.868 0.005 0.000 0.984 6 T HN -0.107 nan 8.240 nan 0.000 0.542 7 S N 0.433 116.155 115.700 0.037 0.000 2.387 7 S HA 0.195 4.664 4.470 -0.002 0.000 0.221 7 S C 1.624 176.259 174.600 0.058 0.000 1.041 7 S CA 0.241 58.469 58.200 0.045 0.000 0.959 7 S CB -0.278 62.950 63.200 0.047 0.000 0.843 7 S HN 0.708 nan 8.310 nan 0.000 0.488 8 I N 0.015 120.632 120.570 0.078 0.000 3.650 8 I HA 0.266 4.435 4.170 -0.002 0.000 0.261 8 I C -0.213 175.933 176.117 0.049 0.000 1.154 8 I CA 0.080 61.434 61.300 0.091 0.000 1.418 8 I CB 0.218 38.330 38.000 0.185 0.000 1.539 8 I HN 0.033 nan 8.210 nan 0.000 0.449 9 I N 2.735 123.323 120.570 0.031 0.000 2.494 9 I HA 0.144 4.313 4.170 -0.002 0.000 0.289 9 I C 0.968 177.074 176.117 -0.019 0.000 1.106 9 I CA 0.707 61.987 61.300 -0.032 0.000 1.369 9 I CB 0.136 38.089 38.000 -0.079 0.000 1.410 9 I HN 0.576 nan 8.210 nan 0.000 0.523 10 G N 5.188 113.991 108.800 0.005 0.000 2.192 10 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.193 10 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.193 10 G C 1.087 176.020 174.900 0.055 0.000 0.999 10 G CA -0.349 44.775 45.100 0.041 0.000 0.659 10 G HN 0.607 nan 8.290 nan 0.000 0.503 11 R N -0.272 120.252 120.500 0.041 0.000 2.127 11 R HA 0.025 4.364 4.340 -0.002 0.000 0.238 11 R C 1.110 177.439 176.300 0.047 0.000 1.134 11 R CA 1.179 57.304 56.100 0.042 0.000 0.975 11 R CB -0.013 30.309 30.300 0.037 0.000 0.865 11 R HN 0.369 nan 8.270 nan 0.000 0.447 12 R N -0.326 120.205 120.500 0.053 0.000 2.725 12 R HA 0.451 4.790 4.340 -0.002 0.000 0.277 12 R C -1.527 174.824 176.300 0.086 0.000 0.987 12 R CA -0.666 55.470 56.100 0.059 0.000 0.901 12 R CB 2.940 33.268 30.300 0.048 0.000 1.207 12 R HN -0.169 nan 8.270 nan 0.000 0.463 13 V N 4.026 123.994 119.914 0.091 0.000 2.623 13 V HA 0.473 4.592 4.120 -0.002 0.000 0.304 13 V C -0.460 175.685 176.094 0.084 0.000 1.054 13 V CA -0.667 61.705 62.300 0.121 0.000 0.882 13 V CB 2.159 34.070 31.823 0.146 0.000 1.002 13 V HN 0.611 nan 8.190 nan 0.000 0.424 14 I N 5.234 125.866 120.570 0.104 0.000 2.354 14 I HA 0.397 4.566 4.170 -0.002 0.000 0.286 14 I C -0.959 175.194 176.117 0.060 0.000 1.007 14 I CA -0.655 60.663 61.300 0.029 0.000 1.167 14 I CB 1.179 39.211 38.000 0.053 0.000 1.320 14 I HN 0.692 nan 8.210 nan 0.000 0.458 15 Y N 7.751 127.951 120.300 -0.166 0.000 2.342 15 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 15 Y C -1.587 174.178 175.900 -0.226 0.000 1.067 15 Y CA -0.759 57.280 58.100 -0.102 0.000 1.128 15 Y CB 1.042 39.420 38.460 -0.137 0.000 1.200 15 Y HN 0.306 nan 8.280 nan 0.000 0.464 16 F N 4.415 123.788 119.950 -0.961 0.000 2.507 16 F HA 0.349 4.875 4.527 -0.001 0.000 0.325 16 F C 1.047 176.232 175.800 -1.026 0.000 1.116 16 F CA -0.640 56.860 58.000 -0.835 0.000 0.930 16 F CB 2.293 41.015 39.000 -0.463 0.000 1.146 16 F HN 0.606 nan 8.300 nan 0.000 0.447 17 Q N 0.861 120.339 119.800 -0.538 0.000 2.124 17 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 17 Q C 0.089 176.043 176.000 -0.076 0.000 0.977 17 Q CA 1.408 57.075 55.803 -0.227 0.000 0.850 17 Q CB 0.350 29.053 28.738 -0.060 0.000 0.901 17 Q HN 0.673 nan 8.270 nan 0.000 0.429 18 E N -0.476 119.699 120.200 -0.043 0.000 2.343 18 E HA 0.568 4.917 4.350 -0.002 0.000 0.278 18 E C -1.865 174.701 176.600 -0.057 0.000 0.910 18 E CA -0.358 56.027 56.400 -0.025 0.000 0.757 18 E CB 1.732 31.427 29.700 -0.009 0.000 1.218 18 E HN 0.084 nan 8.360 nan 0.000 0.435 19 I N 2.205 122.693 120.570 -0.137 0.000 3.093 19 I HA 0.268 4.437 4.170 -0.002 0.000 0.308 19 I C 1.075 177.088 176.117 -0.173 0.000 1.303 19 I CA -0.342 60.798 61.300 -0.266 0.000 0.975 19 I CB 2.222 39.838 38.000 -0.641 0.000 1.286 19 I HN 0.857 nan 8.210 nan 0.000 0.459 20 T N 0.854 115.321 114.554 -0.145 0.000 2.668 20 T HA 0.010 4.359 4.350 -0.002 0.000 0.262 20 T C 0.665 175.315 174.700 -0.084 0.000 1.045 20 T CA 0.995 63.049 62.100 -0.076 0.000 1.152 20 T CB -0.199 68.652 68.868 -0.028 0.000 0.864 20 T HN 0.521 nan 8.240 nan 0.000 0.419 21 S N 0.070 115.710 115.700 -0.099 0.000 2.562 21 S HA 0.424 4.893 4.470 -0.002 0.000 0.274 21 S C 0.823 175.354 174.600 -0.115 0.000 1.160 21 S CA 0.011 58.149 58.200 -0.104 0.000 0.933 21 S CB 1.462 64.646 63.200 -0.028 0.000 1.100 21 S HN 0.555 nan 8.310 nan 0.000 0.468 22 T N 2.813 117.285 114.554 -0.136 0.000 2.867 22 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 22 T C 1.419 176.115 174.700 -0.006 0.000 1.057 22 T CA 1.595 63.639 62.100 -0.092 0.000 1.136 22 T CB -0.588 68.251 68.868 -0.048 0.000 0.874 22 T HN 0.528 nan 8.240 nan 0.000 0.466 23 N N 1.196 119.860 118.700 -0.060 0.000 2.106 23 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 23 N C 2.072 177.602 175.510 0.034 0.000 1.029 23 N CA 1.119 54.149 53.050 -0.033 0.000 0.848 23 N CB -0.235 38.192 38.487 -0.101 0.000 1.007 23 N HN 0.376 nan 8.380 nan 0.000 0.423 24 E N -0.087 120.155 120.200 0.070 0.000 2.077 24 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 24 E C 1.788 178.420 176.600 0.054 0.000 0.989 24 E CA 0.612 57.060 56.400 0.080 0.000 0.800 24 E CB -0.509 29.252 29.700 0.101 0.000 0.746 24 E HN 0.391 nan 8.360 nan 0.000 0.452 25 F N 1.434 121.343 119.950 -0.069 0.000 2.134 25 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 25 F C 2.249 178.038 175.800 -0.017 0.000 1.097 25 F CA 1.564 59.528 58.000 -0.061 0.000 1.264 25 F CB -0.261 38.646 39.000 -0.155 0.000 1.001 25 F HN -0.006 nan 8.300 nan 0.000 0.479 26 A N 0.132 123.011 122.820 0.098 0.000 1.972 26 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 26 A C 2.233 179.771 177.584 -0.075 0.000 1.169 26 A CA 1.733 53.781 52.037 0.019 0.000 0.635 26 A CB -0.593 18.442 19.000 0.057 0.000 0.810 26 A HN 0.465 nan 8.150 nan 0.000 0.446 27 K N -0.707 119.658 120.400 -0.059 0.000 2.062 27 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 27 K C 1.916 178.466 176.600 -0.082 0.000 1.051 27 K CA 1.658 57.913 56.287 -0.054 0.000 0.941 27 K CB -0.308 32.178 32.500 -0.024 0.000 0.719 27 K HN 0.662 nan 8.250 nan 0.000 0.440 28 T N -1.473 113.005 114.554 -0.128 0.000 3.129 28 T HA 0.116 4.465 4.350 -0.002 0.000 0.251 28 T C 0.475 175.056 174.700 -0.200 0.000 1.117 28 T CA -0.374 61.645 62.100 -0.135 0.000 1.034 28 T CB 0.159 68.957 68.868 -0.115 0.000 0.968 28 T HN -0.168 nan 8.240 nan 0.000 0.526 29 S N 0.782 116.309 115.700 -0.289 0.000 2.513 29 S HA 0.481 4.950 4.470 -0.002 0.000 0.299 29 S C -1.317 173.214 174.600 -0.116 0.000 1.087 29 S CA -0.865 57.158 58.200 -0.294 0.000 1.012 29 S CB 1.079 63.862 63.200 -0.694 0.000 1.044 29 S HN 0.401 nan 8.310 nan 0.000 0.485 30 Y N 3.688 123.926 120.300 -0.102 0.000 2.436 30 Y HA 0.537 5.086 4.550 -0.002 0.000 0.336 30 Y C -0.962 174.927 175.900 -0.018 0.000 1.049 30 Y CA -0.203 57.869 58.100 -0.046 0.000 1.294 30 Y CB -0.075 38.370 38.460 -0.025 0.000 1.179 30 Y HN 0.502 nan 8.280 nan 0.000 0.520 31 L N 6.280 127.069 121.223 -0.724 0.000 2.445 31 L HA 0.365 4.704 4.340 -0.002 0.000 0.262 31 L C -0.623 175.899 176.870 -0.581 0.000 0.974 31 L CA -1.248 53.300 54.840 -0.487 0.000 0.822 31 L CB 2.410 44.363 42.059 -0.177 0.000 1.339 31 L HN 0.637 nan 8.230 nan 0.000 0.409 32 E N 1.060 121.041 120.200 -0.365 0.000 2.392 32 E HA 0.148 4.497 4.350 -0.002 0.000 0.259 32 E C -0.354 176.175 176.600 -0.119 0.000 1.108 32 E CA -0.709 55.563 56.400 -0.213 0.000 0.916 32 E CB 1.114 30.772 29.700 -0.070 0.000 0.989 32 E HN 0.548 nan 8.360 nan 0.000 0.432 33 E N 0.529 120.693 120.200 -0.060 0.000 2.452 33 E HA 0.066 4.415 4.350 -0.002 0.000 0.261 33 E C 0.621 177.208 176.600 -0.022 0.000 0.987 33 E CA 1.041 57.424 56.400 -0.029 0.000 0.926 33 E CB -0.013 29.708 29.700 0.034 0.000 0.934 33 E HN 0.816 nan 8.360 nan 0.000 0.452 34 G N 3.138 111.905 108.800 -0.055 0.000 2.217 34 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.246 34 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.246 34 G C 0.326 175.211 174.900 -0.026 0.000 0.990 34 G CA 0.216 45.288 45.100 -0.047 0.000 0.627 34 G HN 0.641 nan 8.290 nan 0.000 0.522 35 T N 1.369 115.912 114.554 -0.019 0.000 2.888 35 T HA 0.447 4.796 4.350 -0.002 0.000 0.301 35 T C 0.403 175.127 174.700 0.039 0.000 1.001 35 T CA 0.281 62.393 62.100 0.020 0.000 1.147 35 T CB 2.110 70.989 68.868 0.018 0.000 0.931 35 T HN 0.494 nan 8.240 nan 0.000 0.541 36 V N 5.323 125.290 119.914 0.088 0.000 2.435 36 V HA 0.396 4.515 4.120 -0.002 0.000 0.290 36 V C -0.099 176.099 176.094 0.173 0.000 1.030 36 V CA -0.913 61.462 62.300 0.125 0.000 0.881 36 V CB 1.485 33.421 31.823 0.189 0.000 0.983 36 V HN 0.693 nan 8.190 nan 0.000 0.445 37 I N 5.493 126.165 120.570 0.171 0.000 2.339 37 I HA 0.537 4.706 4.170 -0.002 0.000 0.290 37 I C -0.210 176.013 176.117 0.177 0.000 0.994 37 I CA -0.341 61.081 61.300 0.203 0.000 1.191 37 I CB 1.456 39.580 38.000 0.207 0.000 1.343 37 I HN 0.376 nan 8.210 nan 0.000 0.458 38 V N 5.967 126.006 119.914 0.209 0.000 2.841 38 V HA 0.937 5.056 4.120 -0.002 0.000 0.310 38 V C -0.959 175.242 176.094 0.178 0.000 1.090 38 V CA -0.296 62.115 62.300 0.186 0.000 0.930 38 V CB 2.110 34.036 31.823 0.171 0.000 1.014 38 V HN 0.903 nan 8.190 nan 0.000 0.425 39 A N 3.636 126.548 122.820 0.154 0.000 2.475 39 A HA 0.653 4.972 4.320 -0.002 0.000 0.301 39 A C 0.166 177.879 177.584 0.215 0.000 1.059 39 A CA -0.398 51.701 52.037 0.103 0.000 0.710 39 A CB 1.625 20.630 19.000 0.008 0.000 1.288 39 A HN 0.787 nan 8.150 nan 0.000 0.408 40 D N 0.461 120.959 120.400 0.164 0.000 2.144 40 D HA -0.028 4.611 4.640 -0.002 0.000 0.199 40 D C 0.479 176.982 176.300 0.340 0.000 0.984 40 D CA 1.627 55.758 54.000 0.218 0.000 0.834 40 D CB 0.341 41.248 40.800 0.178 0.000 0.955 40 D HN 0.543 nan 8.370 nan 0.000 0.465 41 K N 0.010 120.564 120.400 0.258 0.000 2.527 41 K HA 0.242 4.561 4.320 -0.002 0.000 0.260 41 K C -1.448 175.167 176.600 0.025 0.000 0.937 41 K CA -0.486 55.914 56.287 0.189 0.000 0.826 41 K CB 1.919 34.480 32.500 0.101 0.000 1.359 41 K HN -0.208 nan 8.250 nan 0.000 0.434 42 Q N 1.409 121.131 119.800 -0.131 0.000 2.337 42 Q HA 0.211 4.550 4.340 -0.002 0.000 0.266 42 Q C 0.414 176.332 176.000 -0.137 0.000 1.023 42 Q CA -0.525 55.184 55.803 -0.157 0.000 0.829 42 Q CB 2.143 30.744 28.738 -0.229 0.000 1.306 42 Q HN 0.855 nan 8.270 nan 0.000 0.449 43 T N -1.256 113.241 114.554 -0.093 0.000 3.051 43 T HA 0.177 4.526 4.350 -0.002 0.000 0.255 43 T C 0.982 175.648 174.700 -0.056 0.000 1.085 43 T CA 0.449 62.508 62.100 -0.069 0.000 1.109 43 T CB 0.205 69.045 68.868 -0.046 0.000 0.921 43 T HN 0.517 nan 8.240 nan 0.000 0.488 44 M N 1.748 121.320 119.600 -0.047 0.000 3.320 44 M HA 0.387 4.866 4.480 -0.002 0.000 0.414 44 M C 0.522 176.841 176.300 0.032 0.000 1.553 44 M CA -0.703 54.597 55.300 -0.001 0.000 0.742 44 M CB 1.364 33.976 32.600 0.021 0.000 1.434 44 M HN 0.277 nan 8.290 nan 0.000 0.505 45 G N 1.024 109.801 108.800 -0.038 0.000 2.441 45 G HA2 0.296 4.255 3.960 -0.002 0.000 0.243 45 G HA3 0.296 4.255 3.960 -0.002 0.000 0.243 45 G C -0.524 174.414 174.900 0.063 0.000 1.281 45 G CA -0.028 45.035 45.100 -0.062 0.000 0.854 45 G HN 0.658 nan 8.290 nan 0.000 0.560 46 H N -0.116 118.973 119.070 0.033 0.000 2.928 46 H HA 0.734 5.289 4.556 -0.001 0.000 0.371 46 H C 0.183 175.534 175.328 0.039 0.000 1.186 46 H CA -0.554 55.526 56.048 0.053 0.000 1.134 46 H CB 1.428 31.193 29.762 0.004 0.000 1.824 46 H HN 0.653 nan 8.280 nan 0.000 0.554 47 G N 0.676 109.611 108.800 0.226 0.000 2.940 47 G HA2 0.347 4.306 3.960 -0.002 0.000 0.164 47 G HA3 0.347 4.306 3.960 -0.002 0.000 0.164 47 G C -0.219 174.753 174.900 0.120 0.000 1.326 47 G CA -1.148 44.022 45.100 0.116 0.000 1.020 47 G HN 0.524 nan 8.290 nan 0.000 0.586 48 R N -0.531 120.006 120.500 0.061 0.000 2.707 48 R HA 0.443 4.782 4.340 -0.002 0.000 0.270 48 R C 0.529 176.852 176.300 0.039 0.000 1.083 48 R CA -0.179 55.942 56.100 0.035 0.000 1.182 48 R CB 0.190 30.491 30.300 0.003 0.000 1.084 48 R HN 0.483 nan 8.270 nan 0.000 0.528 49 L N -0.438 120.792 121.223 0.013 0.000 7.010 49 L HA -0.425 3.914 4.340 -0.002 0.000 0.053 49 L C 0.514 177.376 176.870 -0.014 0.000 1.604 49 L CA 1.122 55.960 54.840 -0.002 0.000 1.640 49 L CB -0.913 41.150 42.059 0.006 0.000 2.749 49 L HN 0.734 nan 8.230 nan 0.000 1.088 50 N N 0.484 119.178 118.700 -0.010 0.000 2.546 50 N HA 0.215 4.954 4.740 -0.002 0.000 0.286 50 N C -0.737 174.779 175.510 0.010 0.000 1.259 50 N CA -0.092 52.946 53.050 -0.020 0.000 0.939 50 N CB 0.226 38.697 38.487 -0.027 0.000 1.243 50 N HN 0.204 nan 8.380 nan 0.000 0.511 51 R N 0.453 120.980 120.500 0.045 0.000 2.474 51 R HA 0.340 4.679 4.340 -0.002 0.000 0.295 51 R C -0.224 176.140 176.300 0.107 0.000 0.980 51 R CA -0.718 55.420 56.100 0.064 0.000 0.934 51 R CB 1.716 32.058 30.300 0.071 0.000 1.101 51 R HN 0.104 nan 8.270 nan 0.000 0.469 52 K N 1.793 122.235 120.400 0.071 0.000 2.326 52 K HA 0.076 4.395 4.320 -0.002 0.000 0.275 52 K C -0.658 175.998 176.600 0.094 0.000 1.018 52 K CA 0.028 56.357 56.287 0.069 0.000 0.962 52 K CB 1.143 33.642 32.500 -0.003 0.000 0.953 52 K HN 0.497 nan 8.250 nan 0.000 0.475 53 W N 4.784 126.025 121.300 -0.097 0.000 2.362 53 W HA 0.136 4.795 4.660 -0.002 0.000 0.316 53 W C -0.810 175.554 176.519 -0.259 0.000 1.024 53 W CA -0.613 56.637 57.345 -0.159 0.000 1.270 53 W CB 1.040 30.387 29.460 -0.188 0.000 1.273 53 W HN 0.525 nan 8.180 nan 0.000 0.424 54 E N 3.159 122.927 120.200 -0.720 0.000 2.415 54 E HA 0.028 4.377 4.350 -0.002 0.000 0.260 54 E C -0.197 175.905 176.600 -0.830 0.000 1.016 54 E CA 0.514 56.556 56.400 -0.596 0.000 0.924 54 E CB 0.950 30.367 29.700 -0.471 0.000 0.961 54 E HN 0.256 nan 8.360 nan 0.000 0.459 55 S N 4.815 120.102 115.700 -0.687 0.000 2.204 55 S HA 0.240 4.709 4.470 -0.002 0.000 0.178 55 S C -2.227 172.129 174.600 -0.406 0.000 1.493 55 S CA -1.026 56.471 58.200 -1.172 0.000 1.266 55 S CB 0.797 63.206 63.200 -1.319 0.000 1.232 55 S HN 0.364 nan 8.310 nan 0.000 0.406 56 P HA 0.224 nan 4.420 nan 0.000 0.277 56 P C -0.342 177.178 177.300 0.366 0.000 1.271 56 P CA -0.437 62.745 63.100 0.136 0.000 0.795 56 P CB 0.755 32.501 31.700 0.077 0.000 1.101 57 E N -0.629 119.708 120.200 0.229 0.000 2.413 57 E HA 0.277 4.626 4.350 -0.002 0.000 0.263 57 E C 0.969 177.664 176.600 0.159 0.000 1.015 57 E CA 0.802 57.326 56.400 0.207 0.000 0.916 57 E CB -0.223 29.549 29.700 0.120 0.000 0.947 57 E HN 0.839 nan 8.360 nan 0.000 0.440 58 G N 1.964 110.815 108.800 0.085 0.000 2.253 58 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.209 58 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.209 58 G C 0.429 175.260 174.900 -0.115 0.000 0.997 58 G CA -0.320 44.782 45.100 0.004 0.000 0.640 58 G HN 0.805 nan 8.290 nan 0.000 0.496 59 G N -0.667 107.996 108.800 -0.229 0.000 2.521 59 G HA2 0.700 4.659 3.960 -0.002 0.000 0.323 59 G HA3 0.700 4.659 3.960 -0.002 0.000 0.323 59 G C -0.895 173.226 174.900 -1.297 0.000 1.211 59 G CA -0.642 43.955 45.100 -0.839 0.000 0.979 59 G HN 0.900 nan 8.290 nan 0.000 0.490 60 L N 0.470 120.922 121.223 -1.285 0.000 2.277 60 L HA 0.591 4.930 4.340 -0.002 0.000 0.284 60 L C -1.413 175.082 176.870 -0.624 0.000 1.028 60 L CA -1.137 53.256 54.840 -0.745 0.000 0.835 60 L CB 0.286 42.155 42.059 -0.317 0.000 1.215 60 L HN 0.512 nan 8.230 nan 0.000 0.425 61 W N 7.689 129.036 121.300 0.079 0.000 2.362 61 W HA 0.620 5.279 4.660 -0.001 0.000 0.316 61 W C -0.896 175.636 176.519 0.021 0.000 1.024 61 W CA -0.992 56.376 57.345 0.037 0.000 1.270 61 W CB 0.978 30.464 29.460 0.044 0.000 1.273 61 W HN 0.380 nan 8.180 nan 0.000 0.424 62 L N 0.529 121.856 121.223 0.173 0.000 2.479 62 L HA 0.928 5.267 4.340 -0.002 0.000 0.255 62 L C -0.442 176.451 176.870 0.039 0.000 1.026 62 L CA -1.148 53.764 54.840 0.119 0.000 0.842 62 L CB 1.896 44.052 42.059 0.161 0.000 1.444 62 L HN 0.050 nan 8.230 nan 0.000 0.409 63 S N 0.739 116.463 115.700 0.040 0.000 2.549 63 S HA 0.861 5.330 4.470 -0.002 0.000 0.280 63 S C -0.811 173.790 174.600 0.002 0.000 1.109 63 S CA -0.397 57.800 58.200 -0.005 0.000 0.905 63 S CB 1.545 64.744 63.200 -0.002 0.000 1.081 63 S HN 0.580 nan 8.310 nan 0.000 0.477 64 I N 1.876 122.416 120.570 -0.050 0.000 2.465 64 I HA 0.407 4.576 4.170 -0.002 0.000 0.291 64 I C -0.798 175.259 176.117 -0.100 0.000 1.014 64 I CA -0.987 60.268 61.300 -0.075 0.000 1.093 64 I CB 1.925 39.844 38.000 -0.135 0.000 1.267 64 I HN 0.260 nan 8.210 nan 0.000 0.431 65 V N 7.278 127.140 119.914 -0.086 0.000 2.461 65 V HA 0.421 4.540 4.120 -0.002 0.000 0.275 65 V C 0.054 176.068 176.094 -0.134 0.000 1.047 65 V CA -0.179 62.065 62.300 -0.093 0.000 0.955 65 V CB 1.008 32.784 31.823 -0.078 0.000 0.988 65 V HN 0.452 nan 8.190 nan 0.000 0.471 66 L N 3.683 124.830 121.223 -0.126 0.000 2.371 66 L HA 0.646 4.985 4.340 -0.002 0.000 0.262 66 L C -0.069 176.804 176.870 0.005 0.000 1.006 66 L CA -0.391 54.374 54.840 -0.125 0.000 0.818 66 L CB 2.353 44.255 42.059 -0.260 0.000 1.354 66 L HN 0.534 nan 8.230 nan 0.000 0.415 67 S N 1.483 117.242 115.700 0.099 0.000 2.359 67 S HA 0.414 4.883 4.470 -0.002 0.000 0.148 67 S C -2.609 172.101 174.600 0.183 0.000 1.610 67 S CA -0.955 57.313 58.200 0.114 0.000 1.274 67 S CB 0.284 63.532 63.200 0.081 0.000 1.380 67 S HN 0.293 nan 8.310 nan 0.000 0.380 68 P HA 0.139 nan 4.420 nan 0.000 0.261 68 P C -0.609 176.785 177.300 0.155 0.000 1.203 68 P CA -0.132 63.136 63.100 0.281 0.000 0.767 68 P CB 0.317 32.265 31.700 0.414 0.000 0.785 69 K N 3.836 124.291 120.400 0.091 0.000 2.222 69 K HA 0.264 4.583 4.320 -0.002 0.000 0.243 69 K C 0.072 176.675 176.600 0.005 0.000 1.160 69 K CA -0.236 56.078 56.287 0.045 0.000 1.090 69 K CB -0.220 32.297 32.500 0.027 0.000 1.694 69 K HN 0.296 nan 8.250 nan 0.000 0.361 70 V N -1.216 118.710 119.914 0.020 0.000 3.130 70 V HA 0.639 4.758 4.120 -0.002 0.000 0.310 70 V C -2.712 173.384 176.094 0.004 0.000 1.158 70 V CA -2.812 59.467 62.300 -0.035 0.000 1.029 70 V CB 1.628 33.382 31.823 -0.114 0.000 1.057 70 V HN 0.159 nan 8.190 nan 0.000 0.436 71 P HA 0.141 nan 4.420 nan 0.000 0.265 71 P C 0.429 177.759 177.300 0.051 0.000 1.187 71 P CA 0.268 63.376 63.100 0.013 0.000 0.766 71 P CB 0.550 32.248 31.700 -0.004 0.000 0.820 72 Q N 3.518 123.354 119.800 0.060 0.000 2.173 72 Q HA -0.265 4.074 4.340 -0.002 0.000 0.208 72 Q C 1.639 177.701 176.000 0.104 0.000 0.989 72 Q CA 2.318 58.168 55.803 0.077 0.000 0.872 72 Q CB -0.441 28.335 28.738 0.064 0.000 0.909 72 Q HN 0.430 nan 8.270 nan 0.000 0.420 73 K N -0.573 119.895 120.400 0.114 0.000 2.360 73 K HA -0.101 4.218 4.320 -0.002 0.000 0.201 73 K C 0.919 177.615 176.600 0.159 0.000 1.046 73 K CA 1.771 58.160 56.287 0.169 0.000 0.945 73 K CB 0.007 32.632 32.500 0.209 0.000 0.750 73 K HN 0.176 nan 8.250 nan 0.000 0.464 74 D N 0.643 121.122 120.400 0.132 0.000 2.327 74 D HA 0.059 4.698 4.640 -0.002 0.000 0.205 74 D C 1.773 178.271 176.300 0.330 0.000 0.989 74 D CA 0.434 54.548 54.000 0.190 0.000 0.873 74 D CB 0.079 40.921 40.800 0.070 0.000 0.955 74 D HN 0.181 nan 8.370 nan 0.000 0.515 75 L N 1.058 122.430 121.223 0.249 0.000 2.081 75 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 75 L C -0.517 176.448 176.870 0.158 0.000 1.080 75 L CA 1.349 56.320 54.840 0.218 0.000 0.754 75 L CB -1.680 40.464 42.059 0.141 0.000 0.893 75 L HN 0.011 nan 8.230 nan 0.000 0.433 76 P HA -0.139 nan 4.420 nan 0.000 0.228 76 P C 1.029 178.420 177.300 0.152 0.000 1.151 76 P CA 1.163 64.371 63.100 0.181 0.000 0.770 76 P CB 0.006 31.809 31.700 0.172 0.000 0.786 77 K N -0.965 119.517 120.400 0.137 0.000 2.487 77 K HA 0.073 4.392 4.320 -0.002 0.000 0.192 77 K C 1.516 177.983 176.600 -0.222 0.000 1.027 77 K CA 0.132 56.437 56.287 0.030 0.000 1.054 77 K CB -0.163 32.573 32.500 0.392 0.000 0.824 77 K HN 0.091 nan 8.250 nan 0.000 0.510 78 I N 0.801 121.209 120.570 -0.270 0.000 2.264 78 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 78 I C 2.274 178.213 176.117 -0.296 0.000 1.111 78 I CA 1.187 62.283 61.300 -0.341 0.000 1.382 78 I CB -0.984 36.880 38.000 -0.226 0.000 1.060 78 I HN 0.005 nan 8.210 nan 0.000 0.418 79 V N 1.025 120.719 119.914 -0.367 0.000 2.392 79 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 79 V C 2.443 178.362 176.094 -0.292 0.000 1.059 79 V CA 1.884 63.948 62.300 -0.393 0.000 1.051 79 V CB -0.504 30.980 31.823 -0.566 0.000 0.658 79 V HN 0.169 nan 8.190 nan 0.000 0.455 80 F N -0.060 119.761 119.950 -0.214 0.000 2.234 80 F HA -0.010 4.516 4.527 -0.002 0.000 0.299 80 F C 2.120 177.844 175.800 -0.127 0.000 1.087 80 F CA 1.077 58.980 58.000 -0.161 0.000 1.340 80 F CB -0.947 37.988 39.000 -0.109 0.000 1.031 80 F HN 0.148 nan 8.300 nan 0.000 0.500 81 L N -0.549 120.680 121.223 0.009 0.000 2.046 81 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 81 L C 2.754 179.599 176.870 -0.042 0.000 1.077 81 L CA 1.450 56.268 54.840 -0.036 0.000 0.747 81 L CB -1.457 40.525 42.059 -0.127 0.000 0.896 81 L HN 0.248 nan 8.230 nan 0.000 0.432 82 G N -0.399 108.354 108.800 -0.079 0.000 2.404 82 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.215 82 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.215 82 G C 1.794 176.663 174.900 -0.052 0.000 1.174 82 G CA 0.787 45.836 45.100 -0.085 0.000 0.780 82 G HN 0.451 nan 8.290 nan 0.000 0.537 83 A N 0.131 122.936 122.820 -0.025 0.000 1.877 83 A HA 0.049 4.368 4.320 -0.002 0.000 0.216 83 A C 2.598 180.188 177.584 0.009 0.000 1.186 83 A CA 1.942 53.980 52.037 0.001 0.000 0.620 83 A CB -0.699 18.329 19.000 0.048 0.000 0.822 83 A HN 0.271 nan 8.150 nan 0.000 0.443 84 V N -0.089 119.838 119.914 0.021 0.000 2.427 84 V HA -0.147 3.972 4.120 -0.002 0.000 0.248 84 V C 2.790 178.886 176.094 0.003 0.000 1.051 84 V CA 1.784 64.092 62.300 0.013 0.000 1.048 84 V CB -1.414 30.422 31.823 0.020 0.000 0.666 84 V HN 0.621 nan 8.190 nan 0.000 0.456 85 G N -0.067 108.729 108.800 -0.007 0.000 2.446 85 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 85 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 85 G C 1.680 176.569 174.900 -0.019 0.000 1.168 85 G CA 1.257 46.346 45.100 -0.018 0.000 0.771 85 G HN 0.375 nan 8.290 nan 0.000 0.551 86 V N 0.501 120.400 119.914 -0.025 0.000 2.295 86 V HA -0.184 3.935 4.120 -0.002 0.000 0.246 86 V C 3.051 179.142 176.094 -0.006 0.000 1.049 86 V CA 1.547 63.832 62.300 -0.024 0.000 1.024 86 V CB -0.451 31.358 31.823 -0.024 0.000 0.648 86 V HN 0.249 nan 8.190 nan 0.000 0.447 87 V N -0.011 119.904 119.914 0.001 0.000 2.332 87 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 87 V C 2.417 178.523 176.094 0.019 0.000 1.055 87 V CA 2.250 64.556 62.300 0.009 0.000 1.038 87 V CB -0.701 31.126 31.823 0.006 0.000 0.651 87 V HN 0.645 nan 8.190 nan 0.000 0.450 88 E N -0.351 119.860 120.200 0.018 0.000 2.077 88 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 88 E C 2.304 178.935 176.600 0.053 0.000 0.989 88 E CA 1.756 58.172 56.400 0.027 0.000 0.800 88 E CB -0.331 29.380 29.700 0.018 0.000 0.746 88 E HN 0.550 nan 8.360 nan 0.000 0.452 89 T N 1.638 116.224 114.554 0.054 0.000 2.708 89 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 89 T C 1.958 176.766 174.700 0.179 0.000 1.037 89 T CA 0.781 62.947 62.100 0.111 0.000 1.146 89 T CB -0.197 68.695 68.868 0.039 0.000 0.865 89 T HN 0.076 nan 8.240 nan 0.000 0.435 90 L N 0.574 121.847 121.223 0.083 0.000 2.042 90 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 90 L C 2.637 179.592 176.870 0.141 0.000 1.076 90 L CA 1.234 56.126 54.840 0.087 0.000 0.749 90 L CB -0.434 41.642 42.059 0.029 0.000 0.893 90 L HN 0.160 nan 8.230 nan 0.000 0.432 91 K N 0.673 121.131 120.400 0.097 0.000 2.097 91 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 91 K C 1.864 178.510 176.600 0.078 0.000 1.049 91 K CA 1.380 57.710 56.287 0.071 0.000 0.933 91 K CB -0.060 32.463 32.500 0.039 0.000 0.717 91 K HN 0.281 nan 8.250 nan 0.000 0.442 92 E N -1.217 119.048 120.200 0.108 0.000 2.204 92 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 92 E C 0.764 177.306 176.600 -0.096 0.000 0.990 92 E CA 0.904 57.312 56.400 0.013 0.000 0.821 92 E CB -0.068 29.651 29.700 0.032 0.000 0.750 92 E HN 0.285 nan 8.360 nan 0.000 0.477 93 F N 0.028 119.972 119.950 -0.010 0.000 2.660 93 F HA 0.170 4.696 4.527 -0.002 0.000 0.302 93 F C 0.576 176.372 175.800 -0.007 0.000 1.103 93 F CA -0.017 57.978 58.000 -0.008 0.000 1.340 93 F CB 0.467 39.462 39.000 -0.008 0.000 1.048 93 F HN -0.273 nan 8.300 nan 0.000 0.551 94 S N 0.750 116.515 115.700 0.109 0.000 3.672 94 S HA -0.187 4.282 4.470 -0.002 0.000 0.319 94 S C -0.031 174.610 174.600 0.068 0.000 1.151 94 S CA 0.207 58.444 58.200 0.062 0.000 0.911 94 S CB -2.060 61.163 63.200 0.037 0.000 0.939 94 S HN 0.313 nan 8.310 nan 0.000 0.524 95 I N 1.328 121.947 120.570 0.082 0.000 2.433 95 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 95 I C -0.408 175.730 176.117 0.035 0.000 1.001 95 I CA -0.636 60.696 61.300 0.054 0.000 1.119 95 I CB 1.512 39.544 38.000 0.054 0.000 1.289 95 I HN -0.034 nan 8.210 nan 0.000 0.438 96 D N 6.060 126.470 120.400 0.015 0.000 2.456 96 D HA 0.286 4.925 4.640 -0.002 0.000 0.219 96 D C 0.218 176.510 176.300 -0.013 0.000 1.126 96 D CA 0.076 54.076 54.000 0.001 0.000 0.890 96 D CB 1.704 42.499 40.800 -0.008 0.000 1.025 96 D HN 0.686 nan 8.370 nan 0.000 0.511 97 G N 2.081 110.877 108.800 -0.008 0.000 2.400 97 G HA2 0.486 4.445 3.960 -0.002 0.000 0.301 97 G HA3 0.486 4.445 3.960 -0.002 0.000 0.301 97 G C 0.022 174.906 174.900 -0.028 0.000 1.154 97 G CA -0.603 44.488 45.100 -0.015 0.000 0.852 97 G HN 0.175 nan 8.290 nan 0.000 0.511 98 R N 1.175 121.648 120.500 -0.046 0.000 2.621 98 R HA 0.339 4.678 4.340 -0.002 0.000 0.292 98 R C -0.482 175.813 176.300 -0.010 0.000 0.969 98 R CA -0.866 55.203 56.100 -0.051 0.000 0.887 98 R CB 2.183 32.407 30.300 -0.125 0.000 1.180 98 R HN 0.478 nan 8.270 nan 0.000 0.450 99 I N 2.394 122.979 120.570 0.024 0.000 2.416 99 I HA 0.121 4.290 4.170 -0.002 0.000 0.288 99 I C 0.874 177.079 176.117 0.147 0.000 1.051 99 I CA -0.012 61.331 61.300 0.072 0.000 1.375 99 I CB 0.589 38.628 38.000 0.065 0.000 1.407 99 I HN 0.200 nan 8.210 nan 0.000 0.516 100 K N 7.691 128.201 120.400 0.183 0.000 2.268 100 K HA 0.095 4.414 4.320 -0.002 0.000 0.276 100 K C -0.568 176.181 176.600 0.248 0.000 1.080 100 K CA -0.646 55.818 56.287 0.295 0.000 0.910 100 K CB 0.578 33.270 32.500 0.320 0.000 1.163 100 K HN 0.533 nan 8.250 nan 0.000 0.465 101 W N 8.133 129.497 121.300 0.107 0.000 2.391 101 W HA -0.029 4.630 4.660 -0.002 0.000 0.339 101 W C -1.834 174.727 176.519 0.071 0.000 1.252 101 W CA -0.822 56.582 57.345 0.099 0.000 1.304 101 W CB 0.879 30.400 29.460 0.101 0.000 1.179 101 W HN 0.547 nan 8.180 nan 0.000 0.567 102 P HA 0.048 nan 4.420 nan 0.000 0.291 102 P C -0.047 177.007 177.300 -0.411 0.000 1.341 102 P CA 0.483 63.027 63.100 -0.926 0.000 0.999 102 P CB 0.624 31.193 31.700 -1.886 0.000 1.501 103 N N -0.071 118.459 118.700 -0.283 0.000 2.194 103 N HA 0.291 5.030 4.740 -0.002 0.000 0.231 103 N C -0.189 175.267 175.510 -0.090 0.000 1.247 103 N CA -0.445 52.487 53.050 -0.197 0.000 0.884 103 N CB 0.628 38.978 38.487 -0.229 0.000 1.146 103 N HN -0.066 nan 8.380 nan 0.000 0.516 104 A N -0.039 122.771 122.820 -0.017 0.000 2.423 104 A HA 0.782 5.101 4.320 -0.002 0.000 0.304 104 A C -1.200 176.424 177.584 0.066 0.000 1.104 104 A CA -0.613 51.449 52.037 0.041 0.000 0.757 104 A CB 1.951 21.007 19.000 0.094 0.000 1.313 104 A HN -0.029 nan 8.150 nan 0.000 0.423 105 V N 1.885 121.843 119.914 0.073 0.000 2.444 105 V HA 0.482 4.601 4.120 -0.002 0.000 0.294 105 V C -0.500 175.636 176.094 0.069 0.000 1.022 105 V CA -0.222 62.113 62.300 0.058 0.000 0.850 105 V CB 1.083 32.928 31.823 0.037 0.000 0.992 105 V HN 0.741 nan 8.190 nan 0.000 0.426 106 L N 4.631 125.877 121.223 0.038 0.000 2.330 106 L HA 0.792 5.131 4.340 -0.002 0.000 0.271 106 L C -0.828 176.022 176.870 -0.032 0.000 1.013 106 L CA -1.075 53.777 54.840 0.020 0.000 0.816 106 L CB 2.255 44.313 42.059 -0.001 0.000 1.287 106 L HN 0.309 nan 8.230 nan 0.000 0.435 107 V N 1.693 121.597 119.914 -0.017 0.000 2.409 107 V HA 0.301 4.420 4.120 -0.002 0.000 0.290 107 V C -0.204 175.877 176.094 -0.021 0.000 1.017 107 V CA -0.672 61.612 62.300 -0.027 0.000 0.841 107 V CB 1.203 33.028 31.823 0.002 0.000 1.003 107 V HN 0.887 nan 8.190 nan 0.000 0.426 108 N N 4.492 123.155 118.700 -0.061 0.000 2.740 108 N HA -0.254 4.485 4.740 -0.002 0.000 0.248 108 N C 0.147 175.716 175.510 0.098 0.000 1.062 108 N CA 1.105 54.156 53.050 0.000 0.000 0.704 108 N CB -1.032 37.477 38.487 0.037 0.000 0.968 108 N HN 0.949 nan 8.380 nan 0.000 0.547 109 Y N -3.021 117.260 120.300 -0.031 0.000 4.798 109 Y HA -0.317 4.232 4.550 -0.002 0.000 0.237 109 Y C 0.515 176.433 175.900 0.029 0.000 1.017 109 Y CA 1.393 59.474 58.100 -0.030 0.000 2.010 109 Y CB -1.431 36.980 38.460 -0.082 0.000 1.582 109 Y HN 0.255 nan 8.280 nan 0.000 0.621 110 K N 1.090 121.568 120.400 0.130 0.000 2.235 110 K HA 0.339 4.658 4.320 -0.002 0.000 0.266 110 K C 0.109 176.769 176.600 0.100 0.000 0.980 110 K CA -1.031 55.322 56.287 0.110 0.000 0.849 110 K CB 1.616 34.161 32.500 0.076 0.000 1.098 110 K HN 0.006 nan 8.250 nan 0.000 0.445 111 K N 3.601 124.072 120.400 0.119 0.000 2.412 111 K HA 0.034 4.353 4.320 -0.002 0.000 0.284 111 K C 0.415 177.094 176.600 0.131 0.000 1.046 111 K CA 0.174 56.544 56.287 0.138 0.000 0.999 111 K CB 0.331 32.931 32.500 0.167 0.000 0.941 111 K HN 0.633 nan 8.250 nan 0.000 0.474 112 I N 2.697 123.348 120.570 0.136 0.000 4.187 112 I HA 0.218 4.387 4.170 -0.002 0.000 0.326 112 I C -0.385 175.854 176.117 0.203 0.000 1.302 112 I CA 0.067 61.445 61.300 0.130 0.000 1.196 112 I CB 0.621 38.663 38.000 0.070 0.000 1.095 112 I HN 0.674 nan 8.210 nan 0.000 0.411 113 A N -0.409 122.550 122.820 0.233 0.000 2.604 113 A HA 0.742 5.061 4.320 -0.002 0.000 0.295 113 A C -0.776 176.908 177.584 0.167 0.000 1.067 113 A CA -0.128 52.053 52.037 0.239 0.000 0.683 113 A CB 1.015 20.072 19.000 0.096 0.000 1.281 113 A HN 0.165 nan 8.150 nan 0.000 0.407 114 G N -0.458 108.306 108.800 -0.060 0.000 2.620 114 G HA2 0.641 4.600 3.960 -0.002 0.000 0.301 114 G HA3 0.641 4.600 3.960 -0.002 0.000 0.301 114 G C -1.539 173.143 174.900 -0.363 0.000 1.347 114 G CA -0.524 44.417 45.100 -0.266 0.000 0.971 114 G HN 1.186 nan 8.290 nan 0.000 0.488 115 V N 1.462 121.217 119.914 -0.265 0.000 2.604 115 V HA 0.683 4.802 4.120 -0.002 0.000 0.305 115 V C -0.827 175.119 176.094 -0.246 0.000 1.043 115 V CA -0.823 61.329 62.300 -0.248 0.000 0.888 115 V CB 1.656 33.366 31.823 -0.189 0.000 0.995 115 V HN 0.703 nan 8.190 nan 0.000 0.429 116 L N 5.852 126.933 121.223 -0.237 0.000 2.441 116 L HA 0.704 5.043 4.340 -0.002 0.000 0.270 116 L C -0.854 175.927 176.870 -0.148 0.000 0.973 116 L CA -0.060 54.669 54.840 -0.185 0.000 0.842 116 L CB 1.876 43.820 42.059 -0.191 0.000 1.239 116 L HN 0.441 nan 8.230 nan 0.000 0.406 117 V N 4.839 124.677 119.914 -0.126 0.000 2.435 117 V HA 0.615 4.734 4.120 -0.002 0.000 0.290 117 V C -0.105 175.952 176.094 -0.061 0.000 1.030 117 V CA -0.484 61.755 62.300 -0.103 0.000 0.881 117 V CB 1.521 33.272 31.823 -0.119 0.000 0.983 117 V HN 0.815 nan 8.190 nan 0.000 0.445 118 E N 2.139 122.311 120.200 -0.046 0.000 2.433 118 E HA 0.795 5.144 4.350 -0.002 0.000 0.273 118 E C -0.425 176.162 176.600 -0.021 0.000 0.950 118 E CA -0.954 55.432 56.400 -0.022 0.000 0.796 118 E CB 2.721 32.421 29.700 -0.000 0.000 1.330 118 E HN 0.813 nan 8.360 nan 0.000 0.455 119 G N 1.166 109.958 108.800 -0.012 0.000 2.741 119 G HA2 0.442 4.401 3.960 -0.002 0.000 0.293 119 G HA3 0.442 4.401 3.960 -0.002 0.000 0.293 119 G C -1.500 173.398 174.900 -0.004 0.000 1.457 119 G CA -0.457 44.638 45.100 -0.008 0.000 1.098 119 G HN 0.202 nan 8.290 nan 0.000 0.536 120 K N 1.993 122.390 120.400 -0.004 0.000 2.345 120 K HA 0.637 4.956 4.320 -0.002 0.000 0.255 120 K C 0.938 177.543 176.600 0.008 0.000 0.934 120 K CA 0.413 56.700 56.287 -0.001 0.000 0.801 120 K CB 1.674 34.169 32.500 -0.008 0.000 1.137 120 K HN 1.390 nan 8.250 nan 0.000 0.424 121 G N 3.357 112.164 108.800 0.012 0.000 2.574 121 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.286 121 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.286 121 G C -0.105 174.810 174.900 0.024 0.000 1.212 121 G CA 0.354 45.467 45.100 0.021 0.000 0.979 121 G HN 0.753 nan 8.290 nan 0.000 0.557 122 D N 1.329 121.749 120.400 0.034 0.000 2.559 122 D HA 0.201 4.840 4.640 -0.002 0.000 0.234 122 D C 0.897 177.220 176.300 0.039 0.000 1.226 122 D CA 0.343 54.365 54.000 0.037 0.000 0.830 122 D CB 0.311 41.137 40.800 0.043 0.000 1.028 122 D HN 0.679 nan 8.370 nan 0.000 0.492 123 K N 0.518 120.934 120.400 0.027 0.000 2.123 123 K HA 0.524 4.843 4.320 -0.002 0.000 0.259 123 K C -0.625 175.976 176.600 0.002 0.000 0.960 123 K CA -0.527 55.768 56.287 0.014 0.000 0.872 123 K CB 1.827 34.324 32.500 -0.005 0.000 1.079 123 K HN -0.175 nan 8.250 nan 0.000 0.440 124 I N 2.934 123.499 120.570 -0.008 0.000 2.474 124 I HA 0.246 4.415 4.170 -0.002 0.000 0.294 124 I C -0.916 175.169 176.117 -0.053 0.000 1.005 124 I CA -1.419 59.868 61.300 -0.023 0.000 1.113 124 I CB 2.207 40.199 38.000 -0.013 0.000 1.289 124 I HN 0.379 nan 8.210 nan 0.000 0.436 125 V N 6.696 126.577 119.914 -0.055 0.000 2.357 125 V HA 0.266 4.385 4.120 -0.002 0.000 0.284 125 V C -0.333 175.709 176.094 -0.088 0.000 1.018 125 V CA -0.620 61.641 62.300 -0.066 0.000 0.841 125 V CB 1.639 33.435 31.823 -0.043 0.000 0.991 125 V HN 0.389 nan 8.190 nan 0.000 0.437 126 L N 5.898 127.053 121.223 -0.113 0.000 2.259 126 L HA 0.789 5.128 4.340 -0.002 0.000 0.288 126 L C 0.544 177.340 176.870 -0.124 0.000 1.051 126 L CA 0.235 54.995 54.840 -0.134 0.000 0.824 126 L CB 0.646 42.606 42.059 -0.166 0.000 1.206 126 L HN 0.634 nan 8.230 nan 0.000 0.429 127 G N 6.229 114.946 108.800 -0.138 0.000 2.356 127 G HA2 0.642 4.601 3.960 -0.002 0.000 0.322 127 G HA3 0.642 4.601 3.960 -0.002 0.000 0.322 127 G C -0.877 173.913 174.900 -0.184 0.000 1.125 127 G CA -0.453 44.556 45.100 -0.152 0.000 0.885 127 G HN 0.600 nan 8.290 nan 0.000 0.467 128 I N 1.423 121.903 120.570 -0.149 0.000 2.499 128 I HA 0.479 4.648 4.170 -0.002 0.000 0.288 128 I C 0.273 176.333 176.117 -0.096 0.000 1.048 128 I CA -0.879 60.330 61.300 -0.152 0.000 1.062 128 I CB 2.662 40.601 38.000 -0.102 0.000 1.238 128 I HN 0.580 nan 8.210 nan 0.000 0.426 129 G N 6.262 114.958 108.800 -0.173 0.000 2.502 129 G HA2 0.640 4.599 3.960 -0.002 0.000 0.311 129 G HA3 0.640 4.599 3.960 -0.002 0.000 0.311 129 G C -1.619 173.465 174.900 0.307 0.000 1.270 129 G CA -0.349 44.849 45.100 0.163 0.000 0.948 129 G HN 0.375 nan 8.290 nan 0.000 0.487 130 L N 2.289 123.642 121.223 0.216 0.000 2.376 130 L HA 0.523 4.862 4.340 -0.002 0.000 0.275 130 L C -0.889 175.966 176.870 -0.025 0.000 0.987 130 L CA -1.100 53.797 54.840 0.094 0.000 0.828 130 L CB 1.695 43.721 42.059 -0.054 0.000 1.249 130 L HN 0.342 nan 8.230 nan 0.000 0.409 131 N N 4.040 122.818 118.700 0.130 0.000 2.420 131 N HA 0.238 4.977 4.740 -0.002 0.000 0.262 131 N C 0.365 175.843 175.510 -0.054 0.000 1.144 131 N CA -0.040 53.054 53.050 0.073 0.000 0.952 131 N CB 1.893 40.464 38.487 0.140 0.000 1.081 131 N HN 0.563 nan 8.380 nan 0.000 0.480 132 V N 2.420 122.259 119.914 -0.125 0.000 3.204 132 V HA 0.108 4.227 4.120 -0.002 0.000 0.218 132 V C 1.253 177.300 176.094 -0.078 0.000 1.159 132 V CA 0.384 62.603 62.300 -0.136 0.000 1.282 132 V CB -0.011 31.692 31.823 -0.200 0.000 1.225 132 V HN 0.563 nan 8.190 nan 0.000 0.509 133 N N 1.043 119.703 118.700 -0.066 0.000 2.184 133 N HA 0.090 4.829 4.740 -0.002 0.000 0.206 133 N C 0.235 175.749 175.510 0.007 0.000 1.151 133 N CA -0.061 52.974 53.050 -0.026 0.000 0.878 133 N CB 0.061 38.532 38.487 -0.026 0.000 1.014 133 N HN 0.658 nan 8.380 nan 0.000 0.512 134 N N 1.229 119.947 118.700 0.030 0.000 2.444 134 N HA 0.012 4.751 4.740 -0.002 0.000 0.255 134 N C 0.095 175.644 175.510 0.065 0.000 1.255 134 N CA 0.095 53.196 53.050 0.085 0.000 0.933 134 N CB 1.200 39.811 38.487 0.206 0.000 1.143 134 N HN -0.257 nan 8.380 nan 0.000 0.453 135 K N 0.335 120.767 120.400 0.053 0.000 2.295 135 K HA 0.206 4.525 4.320 -0.002 0.000 0.270 135 K C -0.050 176.557 176.600 0.013 0.000 1.011 135 K CA -0.396 55.905 56.287 0.023 0.000 0.953 135 K CB 0.942 33.447 32.500 0.008 0.000 0.956 135 K HN 0.589 nan 8.250 nan 0.000 0.477 136 V N -0.328 119.581 119.914 -0.010 0.000 3.001 136 V HA 0.595 4.714 4.120 -0.002 0.000 0.314 136 V C -2.303 173.752 176.094 -0.064 0.000 1.099 136 V CA -2.116 60.158 62.300 -0.043 0.000 0.989 136 V CB 1.429 33.239 31.823 -0.022 0.000 1.040 136 V HN 0.656 nan 8.190 nan 0.000 0.434 137 P HA 0.161 nan 4.420 nan 0.000 0.269 137 P C -0.361 176.907 177.300 -0.053 0.000 1.215 137 P CA -0.225 62.820 63.100 -0.091 0.000 0.780 137 P CB 0.299 31.918 31.700 -0.134 0.000 0.898 138 N N 0.610 119.288 118.700 -0.037 0.000 2.356 138 N HA 0.062 4.801 4.740 -0.002 0.000 0.252 138 N C 1.614 177.118 175.510 -0.009 0.000 1.241 138 N CA 1.670 54.709 53.050 -0.018 0.000 0.861 138 N CB 0.046 38.525 38.487 -0.014 0.000 1.075 138 N HN 0.830 nan 8.380 nan 0.000 0.461 139 G N -0.394 108.410 108.800 0.005 0.000 2.268 139 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.240 139 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.240 139 G C 0.265 175.184 174.900 0.032 0.000 1.010 139 G CA 0.379 45.492 45.100 0.022 0.000 0.618 139 G HN 0.924 nan 8.290 nan 0.000 0.516 140 A N -0.897 121.931 122.820 0.014 0.000 2.239 140 A HA 0.930 5.249 4.320 -0.002 0.000 0.303 140 A C 0.449 178.048 177.584 0.026 0.000 1.114 140 A CA 1.057 53.107 52.037 0.021 0.000 0.871 140 A CB 1.257 20.246 19.000 -0.019 0.000 1.201 140 A HN 1.372 nan 8.150 nan 0.000 0.506 141 T N -1.746 112.830 114.554 0.036 0.000 2.754 141 T HA 0.673 5.022 4.350 -0.002 0.000 0.296 141 T C -0.758 173.964 174.700 0.037 0.000 1.205 141 T CA 0.214 62.334 62.100 0.033 0.000 1.009 141 T CB 1.192 70.080 68.868 0.035 0.000 1.368 141 T HN 1.848 nan 8.240 nan 0.000 0.509 142 S N 0.430 116.145 115.700 0.024 0.000 2.638 142 S HA 0.464 4.933 4.470 -0.002 0.000 0.274 142 S C 1.140 175.736 174.600 -0.006 0.000 1.157 142 S CA -0.895 57.313 58.200 0.014 0.000 0.826 142 S CB 1.138 64.346 63.200 0.013 0.000 1.139 142 S HN 0.724 nan 8.310 nan 0.000 0.474 143 M N 1.103 120.681 119.600 -0.036 0.000 2.159 143 M HA -0.072 4.407 4.480 -0.002 0.000 0.263 143 M C 2.272 178.558 176.300 -0.024 0.000 1.063 143 M CA 1.741 57.010 55.300 -0.053 0.000 1.110 143 M CB -0.536 31.980 32.600 -0.139 0.000 1.374 143 M HN 0.873 nan 8.290 nan 0.000 0.411 144 K N 1.130 121.516 120.400 -0.023 0.000 2.057 144 K HA -0.127 4.192 4.320 -0.002 0.000 0.207 144 K C 1.763 178.367 176.600 0.006 0.000 1.049 144 K CA 1.199 57.483 56.287 -0.005 0.000 0.931 144 K CB -0.086 32.410 32.500 -0.007 0.000 0.714 144 K HN 0.297 nan 8.250 nan 0.000 0.440 145 L N 0.882 122.109 121.223 0.006 0.000 2.141 145 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 145 L C 2.313 179.192 176.870 0.014 0.000 1.094 145 L CA 0.894 55.740 54.840 0.011 0.000 0.763 145 L CB -0.235 41.831 42.059 0.012 0.000 0.908 145 L HN 0.213 nan 8.230 nan 0.000 0.437 146 E N -0.009 120.200 120.200 0.014 0.000 2.158 146 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 146 E C 2.170 178.784 176.600 0.024 0.000 0.982 146 E CA 0.937 57.349 56.400 0.019 0.000 0.823 146 E CB 0.137 29.848 29.700 0.018 0.000 0.766 146 E HN 0.504 nan 8.360 nan 0.000 0.468 147 L N -0.772 120.467 121.223 0.028 0.000 2.554 147 L HA 0.222 4.561 4.340 -0.002 0.000 0.225 147 L C 1.297 178.184 176.870 0.029 0.000 1.104 147 L CA 0.392 55.254 54.840 0.037 0.000 0.866 147 L CB 0.116 42.209 42.059 0.057 0.000 1.047 147 L HN 0.169 nan 8.230 nan 0.000 0.468 148 G N 1.107 109.920 108.800 0.022 0.000 2.160 148 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.251 148 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.251 148 G C 0.178 175.089 174.900 0.018 0.000 1.008 148 G CA 0.456 45.567 45.100 0.018 0.000 0.724 148 G HN 0.523 nan 8.290 nan 0.000 0.514 149 S N -1.893 113.820 115.700 0.022 0.000 2.565 149 S HA 0.638 5.107 4.470 -0.002 0.000 0.269 149 S C -0.750 173.863 174.600 0.021 0.000 1.153 149 S CA -0.496 57.717 58.200 0.022 0.000 0.835 149 S CB 2.117 65.333 63.200 0.027 0.000 1.122 149 S HN 0.478 nan 8.310 nan 0.000 0.462 150 E N 0.278 120.489 120.200 0.018 0.000 2.413 150 E HA 0.446 4.795 4.350 -0.002 0.000 0.263 150 E C -1.005 175.609 176.600 0.024 0.000 1.015 150 E CA 0.032 56.440 56.400 0.013 0.000 0.916 150 E CB 0.689 30.396 29.700 0.011 0.000 0.947 150 E HN 0.550 nan 8.360 nan 0.000 0.440 151 V N 6.435 126.355 119.914 0.010 0.000 2.495 151 V HA 0.325 4.444 4.120 -0.002 0.000 0.298 151 V C -2.245 173.858 176.094 0.015 0.000 1.031 151 V CA -2.099 60.218 62.300 0.028 0.000 0.871 151 V CB 1.729 33.527 31.823 -0.042 0.000 0.988 151 V HN 0.728 nan 8.190 nan 0.000 0.432 152 P HA 0.042 nan 4.420 nan 0.000 0.259 152 P C 0.670 177.981 177.300 0.019 0.000 1.211 152 P CA -0.024 63.104 63.100 0.047 0.000 0.810 152 P CB 0.551 32.302 31.700 0.084 0.000 0.815 153 L N 5.437 126.645 121.223 -0.025 0.000 2.013 153 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 153 L C 1.795 178.662 176.870 -0.005 0.000 1.073 153 L CA 1.911 56.718 54.840 -0.054 0.000 0.753 153 L CB -1.225 40.786 42.059 -0.079 0.000 0.890 153 L HN 0.270 nan 8.230 nan 0.000 0.432 154 L N -1.347 119.877 121.223 0.003 0.000 2.131 154 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 154 L C 2.447 179.402 176.870 0.141 0.000 1.092 154 L CA 1.784 56.652 54.840 0.045 0.000 0.759 154 L CB -0.702 41.348 42.059 -0.014 0.000 0.903 154 L HN 0.265 nan 8.230 nan 0.000 0.435 155 S N -1.342 114.435 115.700 0.129 0.000 2.383 155 S HA -0.129 4.340 4.470 -0.002 0.000 0.227 155 S C 1.918 176.667 174.600 0.249 0.000 1.026 155 S CA 1.324 59.645 58.200 0.202 0.000 0.981 155 S CB -0.266 63.093 63.200 0.264 0.000 0.818 155 S HN 0.354 nan 8.310 nan 0.000 0.472 156 V N 1.214 121.199 119.914 0.119 0.000 2.358 156 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 156 V C 1.835 177.952 176.094 0.037 0.000 1.047 156 V CA 1.705 63.976 62.300 -0.048 0.000 1.035 156 V CB -0.757 30.910 31.823 -0.259 0.000 0.658 156 V HN 0.509 nan 8.190 nan 0.000 0.452 157 F N 1.456 121.373 119.950 -0.055 0.000 2.069 157 F HA -0.203 4.322 4.527 -0.002 0.000 0.298 157 F C 2.635 178.430 175.800 -0.008 0.000 1.113 157 F CA 1.887 59.861 58.000 -0.043 0.000 1.214 157 F CB -0.300 38.673 39.000 -0.045 0.000 0.978 157 F HN -0.061 nan 8.300 nan 0.000 0.474 158 R N -0.333 120.248 120.500 0.134 0.000 2.091 158 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 158 R C 2.631 178.901 176.300 -0.051 0.000 1.136 158 R CA 1.598 57.714 56.100 0.026 0.000 0.959 158 R CB -0.965 29.405 30.300 0.118 0.000 0.856 158 R HN 0.371 nan 8.270 nan 0.000 0.437 159 S N 0.840 116.557 115.700 0.028 0.000 2.348 159 S HA -0.137 4.332 4.470 -0.002 0.000 0.221 159 S C 1.917 176.498 174.600 -0.032 0.000 1.033 159 S CA 1.130 59.358 58.200 0.047 0.000 1.010 159 S CB -0.198 63.126 63.200 0.206 0.000 0.891 159 S HN 0.228 nan 8.310 nan 0.000 0.442 160 L N 1.745 122.914 121.223 -0.089 0.000 2.017 160 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 160 L C 2.100 178.853 176.870 -0.195 0.000 1.073 160 L CA 1.667 56.427 54.840 -0.134 0.000 0.745 160 L CB -0.719 41.244 42.059 -0.159 0.000 0.894 160 L HN 0.335 nan 8.230 nan 0.000 0.432 161 I N -0.711 119.655 120.570 -0.340 0.000 2.226 161 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 161 I C 2.361 178.375 176.117 -0.170 0.000 1.100 161 I CA 1.567 62.664 61.300 -0.338 0.000 1.374 161 I CB -1.833 35.830 38.000 -0.562 0.000 1.057 161 I HN 0.291 nan 8.210 nan 0.000 0.413 162 T N 1.488 115.965 114.554 -0.127 0.000 2.708 162 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 162 T C 1.759 176.438 174.700 -0.035 0.000 1.037 162 T CA 1.396 63.461 62.100 -0.058 0.000 1.146 162 T CB -0.200 68.647 68.868 -0.034 0.000 0.865 162 T HN 0.286 nan 8.240 nan 0.000 0.435 163 N N 1.213 119.891 118.700 -0.037 0.000 2.120 163 N HA 0.037 4.776 4.740 -0.002 0.000 0.188 163 N C 1.926 177.430 175.510 -0.010 0.000 1.024 163 N CA 0.831 53.872 53.050 -0.015 0.000 0.852 163 N CB -0.481 37.999 38.487 -0.012 0.000 1.003 163 N HN 0.344 nan 8.380 nan 0.000 0.424 164 L N 0.625 121.826 121.223 -0.037 0.000 2.083 164 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 164 L C 2.065 178.951 176.870 0.028 0.000 1.083 164 L CA 1.156 55.980 54.840 -0.027 0.000 0.752 164 L CB -0.427 41.581 42.059 -0.085 0.000 0.899 164 L HN 0.082 nan 8.230 nan 0.000 0.433 165 D N 0.060 120.469 120.400 0.015 0.000 2.117 165 D HA -0.232 4.407 4.640 -0.002 0.000 0.197 165 D C 2.331 178.693 176.300 0.103 0.000 0.987 165 D CA 1.200 55.242 54.000 0.071 0.000 0.829 165 D CB 0.083 40.902 40.800 0.032 0.000 0.961 165 D HN 0.047 nan 8.370 nan 0.000 0.460 166 R N -0.254 120.282 120.500 0.061 0.000 2.073 166 R HA -0.078 4.261 4.340 -0.002 0.000 0.234 166 R C 2.470 178.817 176.300 0.077 0.000 1.134 166 R CA 1.050 57.183 56.100 0.056 0.000 0.952 166 R CB -0.365 29.955 30.300 0.033 0.000 0.850 166 R HN 0.255 nan 8.270 nan 0.000 0.433 167 L N -0.300 120.974 121.223 0.085 0.000 2.042 167 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 167 L C 2.465 179.443 176.870 0.179 0.000 1.076 167 L CA 1.359 56.264 54.840 0.108 0.000 0.749 167 L CB -0.611 41.495 42.059 0.078 0.000 0.893 167 L HN 0.279 nan 8.230 nan 0.000 0.432 168 Y N 0.246 120.576 120.300 0.050 0.000 2.163 168 Y HA -0.217 4.332 4.550 -0.002 0.000 0.288 168 Y C 2.263 178.251 175.900 0.146 0.000 1.136 168 Y CA 1.265 59.417 58.100 0.088 0.000 1.147 168 Y CB -0.168 38.309 38.460 0.028 0.000 0.987 168 Y HN -0.048 nan 8.280 nan 0.000 0.509 169 L N 0.627 121.868 121.223 0.031 0.000 2.079 169 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 169 L C 2.212 179.047 176.870 -0.059 0.000 1.081 169 L CA 2.125 56.925 54.840 -0.066 0.000 0.752 169 L CB -1.277 40.790 42.059 0.012 0.000 0.896 169 L HN 0.309 nan 8.230 nan 0.000 0.433 170 N N -0.916 117.791 118.700 0.012 0.000 2.216 170 N HA -0.234 4.505 4.740 -0.002 0.000 0.183 170 N C 1.837 177.357 175.510 0.016 0.000 1.017 170 N CA 0.788 53.846 53.050 0.013 0.000 0.861 170 N CB -0.238 38.274 38.487 0.041 0.000 0.986 170 N HN 0.263 nan 8.380 nan 0.000 0.428 171 F N 0.991 120.889 119.950 -0.086 0.000 2.161 171 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 171 F C 1.660 177.382 175.800 -0.130 0.000 1.089 171 F CA 1.138 59.093 58.000 -0.074 0.000 1.282 171 F CB -0.193 38.794 39.000 -0.022 0.000 1.010 171 F HN 0.057 nan 8.300 nan 0.000 0.485 172 L N -0.121 120.965 121.223 -0.229 0.000 2.191 172 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 172 L C 2.177 178.892 176.870 -0.259 0.000 1.103 172 L CA 1.497 56.154 54.840 -0.305 0.000 0.769 172 L CB -0.517 41.368 42.059 -0.290 0.000 0.908 172 L HN 0.155 nan 8.230 nan 0.000 0.438 173 K N -0.720 119.562 120.400 -0.197 0.000 2.214 173 K HA 0.110 4.429 4.320 -0.002 0.000 0.201 173 K C 0.289 176.798 176.600 -0.153 0.000 1.049 173 K CA 0.392 56.592 56.287 -0.146 0.000 0.978 173 K CB 0.377 32.821 32.500 -0.093 0.000 0.842 173 K HN 0.168 nan 8.250 nan 0.000 0.474 174 N N 1.778 120.386 118.700 -0.154 0.000 2.844 174 N HA 0.118 4.857 4.740 -0.002 0.000 0.268 174 N C -2.377 173.036 175.510 -0.161 0.000 1.574 174 N CA -1.026 51.948 53.050 -0.126 0.000 0.838 174 N CB 1.329 39.779 38.487 -0.062 0.000 1.177 174 N HN 0.014 nan 8.380 nan 0.000 0.495 175 P HA -0.095 nan 4.420 nan 0.000 0.226 175 P C 1.061 178.319 177.300 -0.070 0.000 1.146 175 P CA 0.895 63.721 63.100 -0.456 0.000 0.773 175 P CB 0.409 31.703 31.700 -0.677 0.000 0.772 176 M N -0.904 118.665 119.600 -0.050 0.000 2.476 176 M HA 0.016 4.495 4.480 -0.002 0.000 0.262 176 M C 1.207 177.530 176.300 0.038 0.000 1.111 176 M CA 0.840 56.142 55.300 0.003 0.000 1.127 176 M CB -1.313 31.266 32.600 -0.036 0.000 1.376 176 M HN -0.131 nan 8.290 nan 0.000 0.465 177 D N 1.150 121.573 120.400 0.037 0.000 2.158 177 D HA -0.167 4.472 4.640 -0.002 0.000 0.197 177 D C 1.843 178.182 176.300 0.065 0.000 0.995 177 D CA 0.980 55.006 54.000 0.043 0.000 0.846 177 D CB -0.258 40.565 40.800 0.039 0.000 0.941 177 D HN 0.257 nan 8.370 nan 0.000 0.456 178 I N 0.547 121.195 120.570 0.129 0.000 2.335 178 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 178 I C 1.953 178.090 176.117 0.034 0.000 1.129 178 I CA 0.988 62.361 61.300 0.123 0.000 1.402 178 I CB -0.144 37.995 38.000 0.233 0.000 1.069 178 I HN 0.003 nan 8.210 nan 0.000 0.424 179 L N 0.138 121.382 121.223 0.034 0.000 2.012 179 L HA -0.247 4.092 4.340 -0.002 0.000 0.210 179 L C 2.252 179.079 176.870 -0.072 0.000 1.073 179 L CA 1.484 56.293 54.840 -0.052 0.000 0.748 179 L CB -0.991 41.071 42.059 0.006 0.000 0.891 179 L HN 0.311 nan 8.230 nan 0.000 0.431 180 N N 0.043 118.725 118.700 -0.029 0.000 2.244 180 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 180 N C 1.944 177.434 175.510 -0.034 0.000 1.016 180 N CA 1.028 54.061 53.050 -0.028 0.000 0.866 180 N CB -0.068 38.412 38.487 -0.011 0.000 0.980 180 N HN 0.337 nan 8.380 nan 0.000 0.430 181 L N 0.241 121.446 121.223 -0.029 0.000 2.093 181 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 181 L C 2.166 179.003 176.870 -0.054 0.000 1.085 181 L CA 0.632 55.456 54.840 -0.026 0.000 0.755 181 L CB -0.278 41.778 42.059 -0.004 0.000 0.904 181 L HN -0.043 nan 8.230 nan 0.000 0.435 182 V N -0.233 119.614 119.914 -0.112 0.000 2.307 182 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 182 V C 2.593 178.619 176.094 -0.112 0.000 1.045 182 V CA 1.540 63.736 62.300 -0.173 0.000 1.024 182 V CB -0.577 30.974 31.823 -0.452 0.000 0.651 182 V HN 0.406 nan 8.190 nan 0.000 0.449 183 R N 0.294 120.734 120.500 -0.100 0.000 2.096 183 R HA -0.185 4.154 4.340 -0.002 0.000 0.240 183 R C 1.924 178.206 176.300 -0.030 0.000 1.139 183 R CA 1.836 57.903 56.100 -0.055 0.000 0.952 183 R CB -0.543 29.732 30.300 -0.042 0.000 0.854 183 R HN 0.533 nan 8.270 nan 0.000 0.436 184 D N -0.099 120.283 120.400 -0.029 0.000 2.348 184 D HA -0.051 4.588 4.640 -0.002 0.000 0.216 184 D C 0.734 177.024 176.300 -0.016 0.000 0.970 184 D CA 0.816 54.806 54.000 -0.018 0.000 0.889 184 D CB -0.039 40.752 40.800 -0.015 0.000 0.912 184 D HN 0.225 nan 8.370 nan 0.000 0.524 185 N N 0.081 118.769 118.700 -0.020 0.000 2.197 185 N HA 0.104 4.843 4.740 -0.002 0.000 0.228 185 N C 0.321 175.828 175.510 -0.006 0.000 1.212 185 N CA -0.008 53.033 53.050 -0.015 0.000 0.883 185 N CB 1.130 39.609 38.487 -0.014 0.000 1.107 185 N HN 0.327 nan 8.380 nan 0.000 0.519 186 M N -1.076 118.526 119.600 0.003 0.000 2.654 186 M HA 0.550 5.029 4.480 -0.002 0.000 0.310 186 M C -0.593 175.735 176.300 0.045 0.000 1.211 186 M CA -0.649 54.675 55.300 0.040 0.000 0.947 186 M CB 1.455 34.096 32.600 0.068 0.000 1.647 186 M HN -0.274 nan 8.290 nan 0.000 0.481 187 I N 2.938 123.562 120.570 0.089 0.000 2.363 187 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 187 I C -0.681 175.525 176.117 0.149 0.000 1.075 187 I CA -0.083 61.269 61.300 0.087 0.000 1.333 187 I CB 0.113 38.169 38.000 0.093 0.000 1.415 187 I HN 0.575 nan 8.210 nan 0.000 0.502 188 L N 4.451 125.731 121.223 0.094 0.000 2.303 188 L HA 0.648 4.987 4.340 -0.002 0.000 0.256 188 L C 0.976 177.895 176.870 0.081 0.000 1.034 188 L CA -0.815 54.079 54.840 0.090 0.000 0.832 188 L CB 1.823 43.911 42.059 0.048 0.000 1.403 188 L HN 0.743 nan 8.230 nan 0.000 0.419 189 G N 0.784 109.628 108.800 0.073 0.000 2.160 189 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.251 189 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.251 189 G C -0.327 174.621 174.900 0.079 0.000 1.008 189 G CA 0.276 45.414 45.100 0.063 0.000 0.724 189 G HN 0.720 nan 8.290 nan 0.000 0.514 190 V N -3.517 116.469 119.914 0.119 0.000 3.001 190 V HA 0.880 4.999 4.120 -0.002 0.000 0.314 190 V C 0.385 176.575 176.094 0.160 0.000 1.099 190 V CA -1.245 61.140 62.300 0.140 0.000 0.989 190 V CB 1.774 33.705 31.823 0.181 0.000 1.040 190 V HN 0.559 nan 8.190 nan 0.000 0.434 191 R N 1.498 122.082 120.500 0.140 0.000 2.390 191 R HA 0.717 5.056 4.340 -0.002 0.000 0.291 191 R C -0.603 175.784 176.300 0.146 0.000 1.070 191 R CA 0.056 56.226 56.100 0.117 0.000 1.014 191 R CB 1.308 31.655 30.300 0.079 0.000 1.007 191 R HN 1.245 nan 8.270 nan 0.000 0.466 192 V N 0.216 120.171 119.914 0.068 0.000 3.078 192 V HA 0.613 4.732 4.120 -0.002 0.000 0.311 192 V C -1.305 174.738 176.094 -0.086 0.000 1.138 192 V CA -1.105 61.186 62.300 -0.015 0.000 1.007 192 V CB 1.980 33.752 31.823 -0.086 0.000 1.045 192 V HN 0.848 nan 8.190 nan 0.000 0.432 193 K N 2.510 122.828 120.400 -0.138 0.000 2.345 193 K HA 0.649 4.968 4.320 -0.002 0.000 0.255 193 K C -1.450 174.987 176.600 -0.271 0.000 0.934 193 K CA -0.859 55.310 56.287 -0.196 0.000 0.801 193 K CB 1.805 34.237 32.500 -0.113 0.000 1.137 193 K HN 0.739 nan 8.250 nan 0.000 0.424 194 I N 6.212 126.496 120.570 -0.477 0.000 2.315 194 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 194 I C 0.231 176.189 176.117 -0.265 0.000 1.006 194 I CA -0.531 60.517 61.300 -0.421 0.000 1.265 194 I CB 0.735 38.291 38.000 -0.741 0.000 1.387 194 I HN 0.589 nan 8.210 nan 0.000 0.475 195 L N 5.343 126.489 121.223 -0.129 0.000 2.421 195 L HA 0.822 5.161 4.340 -0.002 0.000 0.263 195 L C 0.894 177.749 176.870 -0.026 0.000 1.122 195 L CA -0.235 54.566 54.840 -0.065 0.000 0.804 195 L CB 1.048 43.083 42.059 -0.040 0.000 1.150 195 L HN 0.840 nan 8.230 nan 0.000 0.457 196 G N 0.821 109.618 108.800 -0.005 0.000 2.409 196 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.421 196 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.421 196 G C -1.368 173.551 174.900 0.031 0.000 1.259 196 G CA -0.894 44.215 45.100 0.016 0.000 1.011 196 G HN 0.514 nan 8.290 nan 0.000 0.497 197 D N 0.906 121.329 120.400 0.039 0.000 2.414 197 D HA 0.455 5.094 4.640 -0.002 0.000 0.242 197 D C 1.426 177.771 176.300 0.075 0.000 1.129 197 D CA 1.836 55.864 54.000 0.046 0.000 0.885 197 D CB 0.825 41.647 40.800 0.037 0.000 1.198 197 D HN 1.986 nan 8.370 nan 0.000 0.437 198 G N 1.938 110.786 108.800 0.080 0.000 2.179 198 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 198 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 198 G C 0.590 175.619 174.900 0.216 0.000 1.010 198 G CA 0.667 45.839 45.100 0.119 0.000 0.736 198 G HN 0.615 nan 8.290 nan 0.000 0.513 199 S N -0.467 115.317 115.700 0.140 0.000 2.550 199 S HA 0.564 5.033 4.470 -0.002 0.000 0.285 199 S C 0.185 174.915 174.600 0.217 0.000 1.326 199 S CA 0.980 59.240 58.200 0.099 0.000 1.037 199 S CB 0.100 63.311 63.200 0.018 0.000 0.838 199 S HN 1.739 nan 8.310 nan 0.000 0.519 200 F N 0.040 119.995 119.950 0.009 0.000 2.741 200 F HA 0.727 5.253 4.527 -0.002 0.000 0.311 200 F C -1.107 174.696 175.800 0.006 0.000 1.149 200 F CA -1.105 56.899 58.000 0.006 0.000 0.930 200 F CB 0.898 39.899 39.000 0.003 0.000 1.312 200 F HN 0.501 nan 8.300 nan 0.000 0.450 201 E N 0.426 120.725 120.200 0.164 0.000 2.336 201 E HA 0.808 5.157 4.350 -0.002 0.000 0.267 201 E C -0.567 176.138 176.600 0.175 0.000 0.906 201 E CA -1.372 55.064 56.400 0.059 0.000 0.781 201 E CB 2.633 32.356 29.700 0.038 0.000 1.261 201 E HN 1.151 nan 8.360 nan 0.000 0.436 202 G N 0.467 109.332 108.800 0.108 0.000 2.320 202 G HA2 0.262 4.221 3.960 -0.002 0.000 0.296 202 G HA3 0.262 4.221 3.960 -0.002 0.000 0.296 202 G C -1.612 173.338 174.900 0.083 0.000 1.306 202 G CA -0.907 44.263 45.100 0.118 0.000 0.836 202 G HN 0.273 nan 8.290 nan 0.000 0.517 203 I N 1.570 122.185 120.570 0.074 0.000 2.342 203 I HA 0.488 4.657 4.170 -0.002 0.000 0.291 203 I C 1.111 177.261 176.117 0.055 0.000 1.010 203 I CA -0.666 60.673 61.300 0.065 0.000 1.308 203 I CB 0.862 38.894 38.000 0.053 0.000 1.400 203 I HN 0.721 nan 8.210 nan 0.000 0.488 204 A N 6.941 129.798 122.820 0.061 0.000 2.457 204 A HA 0.199 4.518 4.320 -0.002 0.000 0.298 204 A C 1.143 178.742 177.584 0.025 0.000 1.288 204 A CA -0.240 51.815 52.037 0.029 0.000 0.956 204 A CB -0.096 18.941 19.000 0.062 0.000 1.135 204 A HN 0.723 nan 8.150 nan 0.000 0.535 205 E N 1.115 121.315 120.200 0.001 0.000 2.086 205 E HA 0.047 4.396 4.350 -0.002 0.000 0.190 205 E C 0.098 176.694 176.600 -0.007 0.000 0.975 205 E CA 1.041 57.443 56.400 0.004 0.000 0.813 205 E CB 0.212 29.913 29.700 0.003 0.000 0.768 205 E HN 0.870 nan 8.360 nan 0.000 0.457 206 D N -1.468 118.912 120.400 -0.033 0.000 2.827 206 D HA 0.194 4.833 4.640 -0.002 0.000 0.336 206 D C -1.533 174.723 176.300 -0.073 0.000 1.374 206 D CA -0.578 53.401 54.000 -0.036 0.000 0.794 206 D CB 0.514 41.305 40.800 -0.014 0.000 1.364 206 D HN -0.036 nan 8.370 nan 0.000 0.464 207 I N -0.824 119.718 120.570 -0.046 0.000 2.603 207 I HA 0.700 4.869 4.170 -0.002 0.000 0.300 207 I C -0.362 175.781 176.117 0.045 0.000 1.017 207 I CA -0.859 60.427 61.300 -0.023 0.000 1.098 207 I CB 1.811 39.816 38.000 0.008 0.000 1.279 207 I HN 0.323 nan 8.210 nan 0.000 0.437 208 D N 3.135 123.601 120.400 0.110 0.000 2.507 208 D HA 0.062 4.701 4.640 -0.002 0.000 0.280 208 D C 0.701 177.103 176.300 0.171 0.000 1.219 208 D CA -0.222 53.861 54.000 0.138 0.000 1.085 208 D CB 0.211 41.113 40.800 0.170 0.000 1.134 208 D HN 0.723 nan 8.370 nan 0.000 0.583 209 D N -1.051 119.450 120.400 0.167 0.000 2.350 209 D HA -0.158 4.481 4.640 -0.002 0.000 0.216 209 D C 1.056 177.317 176.300 -0.066 0.000 0.968 209 D CA 0.566 54.593 54.000 0.044 0.000 0.894 209 D CB -0.410 40.380 40.800 -0.017 0.000 0.909 209 D HN 0.302 nan 8.370 nan 0.000 0.520 210 F N -0.043 120.013 119.950 0.177 0.000 2.695 210 F HA 0.349 4.875 4.527 -0.002 0.000 0.303 210 F C 2.000 178.045 175.800 0.409 0.000 1.091 210 F CA 0.295 58.434 58.000 0.232 0.000 1.300 210 F CB 0.883 39.979 39.000 0.161 0.000 1.071 210 F HN 0.157 nan 8.300 nan 0.000 0.578 211 G N 0.987 110.125 108.800 0.564 0.000 2.157 211 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.248 211 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.248 211 G C 0.395 175.845 174.900 0.916 0.000 0.979 211 G CA -0.491 45.087 45.100 0.796 0.000 0.650 211 G HN 0.296 nan 8.290 nan 0.000 0.529 212 R N -0.502 120.348 120.500 0.583 0.000 2.490 212 R HA 0.478 4.817 4.340 -0.002 0.000 0.280 212 R C 0.254 176.571 176.300 0.027 0.000 1.077 212 R CA -0.683 55.659 56.100 0.403 0.000 1.065 212 R CB 0.938 31.375 30.300 0.229 0.000 1.003 212 R HN 0.202 nan 8.270 nan 0.000 0.470 213 L N 4.214 125.162 121.223 -0.458 0.000 2.360 213 L HA 0.188 4.527 4.340 -0.002 0.000 0.276 213 L C -0.538 176.145 176.870 -0.312 0.000 1.121 213 L CA 0.154 54.533 54.840 -0.768 0.000 0.845 213 L CB 0.608 41.751 42.059 -1.527 0.000 1.143 213 L HN 0.429 nan 8.230 nan 0.000 0.452 214 I N 7.216 127.674 120.570 -0.187 0.000 2.304 214 I HA 0.292 4.461 4.170 -0.002 0.000 0.291 214 I C 0.064 176.151 176.117 -0.049 0.000 1.018 214 I CA -0.141 61.114 61.300 -0.076 0.000 1.260 214 I CB 0.629 38.606 38.000 -0.037 0.000 1.390 214 I HN 0.516 nan 8.210 nan 0.000 0.475 215 I N 6.298 126.871 120.570 0.005 0.000 2.433 215 I HA 0.408 4.577 4.170 -0.002 0.000 0.292 215 I C 0.382 176.535 176.117 0.060 0.000 1.001 215 I CA -0.787 60.552 61.300 0.065 0.000 1.119 215 I CB 2.001 40.126 38.000 0.210 0.000 1.289 215 I HN 0.471 nan 8.210 nan 0.000 0.438 216 R N 6.248 126.780 120.500 0.053 0.000 2.215 216 R HA 0.503 4.842 4.340 -0.002 0.000 0.336 216 R C -1.226 175.108 176.300 0.057 0.000 0.996 216 R CA -0.736 55.385 56.100 0.035 0.000 0.847 216 R CB 0.742 31.057 30.300 0.025 0.000 1.127 216 R HN 0.466 nan 8.270 nan 0.000 0.465 217 L N 3.253 124.503 121.223 0.045 0.000 2.453 217 L HA 0.089 4.428 4.340 -0.002 0.000 0.261 217 L C 1.284 178.178 176.870 0.039 0.000 1.179 217 L CA 0.321 55.199 54.840 0.063 0.000 0.813 217 L CB 0.841 42.918 42.059 0.031 0.000 1.110 217 L HN 0.636 nan 8.230 nan 0.000 0.466 218 D N -0.466 119.961 120.400 0.045 0.000 2.221 218 D HA -0.159 4.480 4.640 -0.002 0.000 0.204 218 D C 1.945 178.256 176.300 0.019 0.000 0.982 218 D CA 1.583 55.602 54.000 0.031 0.000 0.857 218 D CB 0.031 40.851 40.800 0.034 0.000 0.934 218 D HN 0.681 nan 8.370 nan 0.000 0.475 219 S N -1.304 114.404 115.700 0.013 0.000 2.522 219 S HA 0.164 4.633 4.470 -0.002 0.000 0.227 219 S C 1.820 176.418 174.600 -0.003 0.000 0.986 219 S CA 0.959 59.160 58.200 0.002 0.000 0.929 219 S CB 0.362 63.559 63.200 -0.005 0.000 0.769 219 S HN 0.340 nan 8.310 nan 0.000 0.529 220 G N 0.924 109.722 108.800 -0.002 0.000 2.232 220 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.226 220 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.226 220 G C -0.119 174.771 174.900 -0.018 0.000 0.996 220 G CA 0.088 45.184 45.100 -0.006 0.000 0.626 220 G HN 0.756 nan 8.290 nan 0.000 0.509 221 E N 0.676 120.858 120.200 -0.031 0.000 2.413 221 E HA 0.384 4.733 4.350 -0.002 0.000 0.263 221 E C -0.198 176.364 176.600 -0.063 0.000 1.015 221 E CA -0.089 56.277 56.400 -0.057 0.000 0.916 221 E CB 0.700 30.349 29.700 -0.086 0.000 0.947 221 E HN 0.203 nan 8.360 nan 0.000 0.440 222 V N 5.283 125.156 119.914 -0.068 0.000 2.417 222 V HA 0.324 4.442 4.120 -0.002 0.000 0.291 222 V C -0.114 175.921 176.094 -0.098 0.000 1.024 222 V CA -0.601 61.662 62.300 -0.061 0.000 0.861 222 V CB 1.523 33.325 31.823 -0.035 0.000 0.985 222 V HN 0.646 nan 8.190 nan 0.000 0.436 223 K N 3.590 123.922 120.400 -0.115 0.000 2.267 223 K HA 0.650 4.969 4.320 -0.002 0.000 0.246 223 K C -0.912 175.662 176.600 -0.043 0.000 0.954 223 K CA -0.950 55.247 56.287 -0.150 0.000 0.824 223 K CB 2.460 34.720 32.500 -0.400 0.000 1.167 223 K HN 0.515 nan 8.250 nan 0.000 0.431 224 K N 1.819 122.202 120.400 -0.027 0.000 2.394 224 K HA 0.307 4.626 4.320 -0.002 0.000 0.260 224 K C -0.937 175.690 176.600 0.045 0.000 0.967 224 K CA -0.679 55.609 56.287 0.002 0.000 0.855 224 K CB 1.778 34.276 32.500 -0.004 0.000 1.101 224 K HN 0.188 nan 8.250 nan 0.000 0.433 225 V N 5.282 125.223 119.914 0.045 0.000 2.383 225 V HA 0.306 4.425 4.120 -0.002 0.000 0.275 225 V C 0.295 176.547 176.094 0.264 0.000 1.036 225 V CA -0.747 61.632 62.300 0.132 0.000 0.889 225 V CB 0.711 32.582 31.823 0.079 0.000 0.985 225 V HN 0.634 nan 8.190 nan 0.000 0.459 226 I N 5.049 125.775 120.570 0.259 0.000 2.472 226 I HA 0.255 4.424 4.170 -0.002 0.000 0.290 226 I C -0.197 176.131 176.117 0.351 0.000 1.016 226 I CA -0.635 60.789 61.300 0.207 0.000 1.348 226 I CB 0.901 38.901 38.000 -0.000 0.000 1.417 226 I HN 0.694 nan 8.210 nan 0.000 0.521 227 Y N 3.725 124.227 120.300 0.337 0.000 2.600 227 Y HA 0.680 5.229 4.550 -0.002 0.000 0.351 227 Y C 0.508 176.370 175.900 -0.063 0.000 1.042 227 Y CA -0.784 57.302 58.100 -0.024 0.000 1.333 227 Y CB -0.093 38.060 38.460 -0.511 0.000 1.172 227 Y HN 0.588 nan 8.280 nan 0.000 0.517 228 G N 1.750 110.578 108.800 0.047 0.000 3.088 228 G HA2 0.044 4.003 3.960 -0.002 0.000 0.197 228 G HA3 0.044 4.003 3.960 -0.002 0.000 0.197 228 G C -0.035 174.872 174.900 0.011 0.000 1.611 228 G CA -0.442 44.661 45.100 0.006 0.000 0.771 228 G HN 0.412 nan 8.290 nan 0.000 0.789 229 D N 1.567 121.978 120.400 0.019 0.000 2.400 229 D HA 0.140 4.779 4.640 -0.002 0.000 0.243 229 D C 0.550 176.869 176.300 0.033 0.000 1.184 229 D CA 0.140 54.151 54.000 0.017 0.000 0.853 229 D CB 0.399 41.208 40.800 0.014 0.000 0.944 229 D HN -0.026 nan 8.370 nan 0.000 0.501 230 V N 1.106 121.052 119.914 0.054 0.000 2.479 230 V HA 0.036 4.155 4.120 -0.002 0.000 0.281 230 V C 0.806 176.935 176.094 0.057 0.000 1.031 230 V CA -0.055 62.300 62.300 0.092 0.000 1.038 230 V CB 1.031 32.977 31.823 0.205 0.000 0.981 230 V HN -0.014 nan 8.190 nan 0.000 0.478 231 S N 6.028 121.751 115.700 0.038 0.000 2.433 231 S HA 0.684 5.153 4.470 -0.002 0.000 0.310 231 S C -0.493 174.102 174.600 -0.008 0.000 1.097 231 S CA -0.431 57.777 58.200 0.012 0.000 1.103 231 S CB 1.100 64.301 63.200 0.001 0.000 0.992 231 S HN 0.667 nan 8.310 nan 0.000 0.469 232 L N 4.132 125.343 121.223 -0.021 0.000 2.386 232 L HA 0.707 5.046 4.340 -0.002 0.000 0.271 232 L C -0.592 176.183 176.870 -0.158 0.000 0.993 232 L CA -0.667 54.122 54.840 -0.085 0.000 0.819 232 L CB 1.418 43.456 42.059 -0.034 0.000 1.294 232 L HN 0.599 nan 8.230 nan 0.000 0.414 233 R N 3.553 123.940 120.500 -0.189 0.000 2.686 233 R HA 0.460 4.799 4.340 -0.002 0.000 0.286 233 R C -1.782 174.408 176.300 -0.183 0.000 0.969 233 R CA -0.603 55.404 56.100 -0.156 0.000 0.898 233 R CB 1.405 31.669 30.300 -0.059 0.000 1.183 233 R HN 0.501 nan 8.270 nan 0.000 0.456 234 F N 3.965 123.935 119.950 0.034 0.000 2.427 234 F HA 0.325 4.850 4.527 -0.002 0.000 0.352 234 F C 0.521 176.305 175.800 -0.026 0.000 1.100 234 F CA -0.158 57.851 58.000 0.016 0.000 1.191 234 F CB 0.837 39.843 39.000 0.010 0.000 1.128 234 F HN 0.247 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.327 121.223 0.173 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 235 L CA 0.000 54.886 54.840 0.076 0.000 0.813 235 L CB 0.000 42.090 42.059 0.051 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502