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 2fgr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESSVTLFGIV DTNVAYVNKD AAGDSRYGLG TSGASTSRLG LRGTEDLGGG DATA SEQUENCE LKAGFWLEGE IFGDDGNASG FNFKRRSTVS LSGNFGEVRL GRDLVPTSQK DATA SEQUENCE LTSYDLFSAT GIGPFMGFRN WAAGQGADDN GIRANNLISY YTPNFGGFNA DATA SEQUENCE GFGYAFDEKQ TIGTADSVGR YIGGYVAYDN GPLSASLGLA QQKTAVGGLA DATA SEQUENCE TDRDEITLGA SYNFGVAKLS GLLQQTKFKR DIGGDIKTNS YMLGASAPVG DATA SEQUENCE GVGEVKLQYA LYDQKAIDSK AHQITLGYVH NLSKRTALYG NLAFLKNKDA DATA SEQUENCE STLGLQAKGV YAGGVQAGES QTGVQVGIRH AF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 2 S N 0.237 115.940 115.700 0.005 0.000 2.549 2 S HA 0.741 5.209 4.470 -0.003 0.000 0.297 2 S C -0.442 174.162 174.600 0.006 0.000 1.115 2 S CA -0.404 57.803 58.200 0.013 0.000 1.059 2 S CB 1.795 65.011 63.200 0.027 0.000 1.046 2 S HN 0.301 nan 8.310 nan 0.000 0.506 3 S N -0.053 115.650 115.700 0.006 0.000 2.588 3 S HA 0.765 5.233 4.470 -0.003 0.000 0.269 3 S C -1.166 173.439 174.600 0.009 0.000 1.157 3 S CA -0.957 57.242 58.200 -0.003 0.000 0.824 3 S CB 0.888 64.068 63.200 -0.033 0.000 1.126 3 S HN 1.036 nan 8.310 nan 0.000 0.464 4 V N -1.433 118.492 119.914 0.018 0.000 2.709 4 V HA 0.927 5.045 4.120 -0.003 0.000 0.308 4 V C -0.780 175.317 176.094 0.005 0.000 1.062 4 V CA -0.464 61.860 62.300 0.041 0.000 0.901 4 V CB 1.290 33.194 31.823 0.136 0.000 1.003 4 V HN 1.020 nan 8.190 nan 0.000 0.425 5 T N 5.794 120.330 114.554 -0.029 0.000 2.879 5 T HA 0.654 5.002 4.350 -0.003 0.000 0.290 5 T C -0.999 173.748 174.700 0.078 0.000 0.993 5 T CA -0.255 61.839 62.100 -0.009 0.000 0.975 5 T CB 1.523 70.325 68.868 -0.110 0.000 0.981 5 T HN 0.911 nan 8.240 nan 0.000 0.439 6 L N 5.905 127.190 121.223 0.103 0.000 2.287 6 L HA 0.856 5.195 4.340 -0.003 0.000 0.287 6 L C -1.251 175.706 176.870 0.146 0.000 1.022 6 L CA -0.516 54.375 54.840 0.085 0.000 0.814 6 L CB 0.039 42.144 42.059 0.076 0.000 1.217 6 L HN 0.664 nan 8.230 nan 0.000 0.420 7 F N 2.699 122.601 119.950 -0.079 0.000 2.685 7 F HA 1.034 5.559 4.527 -0.003 0.000 0.315 7 F C -0.138 175.301 175.800 -0.602 0.000 1.126 7 F CA -0.227 57.598 58.000 -0.292 0.000 0.950 7 F CB 1.368 40.175 39.000 -0.320 0.000 1.360 7 F HN 0.731 nan 8.300 nan 0.000 0.469 8 G N 0.418 108.525 108.800 -1.155 0.000 2.430 8 G HA2 0.572 4.530 3.960 -0.003 0.000 0.300 8 G HA3 0.572 4.530 3.960 -0.003 0.000 0.300 8 G C -2.409 171.932 174.900 -0.932 0.000 1.330 8 G CA -0.871 43.542 45.100 -1.146 0.000 0.813 8 G HN 0.871 nan 8.290 nan 0.000 0.487 9 I N 0.051 120.394 120.570 -0.378 0.000 2.607 9 I HA 0.417 4.585 4.170 -0.003 0.000 0.290 9 I C -0.784 175.386 176.117 0.088 0.000 1.129 9 I CA -1.028 60.211 61.300 -0.102 0.000 1.042 9 I CB 2.465 40.428 38.000 -0.062 0.000 1.242 9 I HN 0.253 nan 8.210 nan 0.000 0.421 10 V N 4.180 124.223 119.914 0.216 0.000 2.334 10 V HA 0.363 4.481 4.120 -0.003 0.000 0.281 10 V C -0.619 175.582 176.094 0.179 0.000 1.016 10 V CA -0.329 62.090 62.300 0.197 0.000 0.832 10 V CB 1.561 33.524 31.823 0.233 0.000 0.999 10 V HN 0.655 nan 8.190 nan 0.000 0.439 11 D N 3.634 124.117 120.400 0.138 0.000 2.471 11 D HA 0.457 5.095 4.640 -0.003 0.000 0.245 11 D C -0.680 175.730 176.300 0.184 0.000 1.116 11 D CA -0.055 54.054 54.000 0.182 0.000 0.853 11 D CB 2.004 42.879 40.800 0.125 0.000 1.123 11 D HN 0.498 nan 8.370 nan 0.000 0.540 12 T N 3.022 117.696 114.554 0.200 0.000 2.900 12 T HA 0.628 4.976 4.350 -0.003 0.000 0.295 12 T C -0.582 174.204 174.700 0.144 0.000 1.044 12 T CA -0.874 61.322 62.100 0.160 0.000 0.995 12 T CB 1.411 70.350 68.868 0.119 0.000 1.072 12 T HN 0.591 nan 8.240 nan 0.000 0.473 13 N N -0.405 118.373 118.700 0.129 0.000 2.525 13 N HA 0.636 5.374 4.740 -0.003 0.000 0.270 13 N C -1.614 173.947 175.510 0.086 0.000 1.321 13 N CA -0.877 52.221 53.050 0.081 0.000 0.797 13 N CB 0.933 39.504 38.487 0.141 0.000 1.529 13 N HN 0.326 nan 8.380 nan 0.000 0.491 14 V N -0.403 119.550 119.914 0.065 0.000 2.539 14 V HA 0.897 5.015 4.120 -0.003 0.000 0.292 14 V C 0.034 176.208 176.094 0.133 0.000 1.045 14 V CA -0.325 62.037 62.300 0.104 0.000 0.945 14 V CB 0.710 32.585 31.823 0.086 0.000 0.993 14 V HN 1.069 nan 8.190 nan 0.000 0.464 15 A N 3.943 126.873 122.820 0.183 0.000 2.556 15 A HA 0.874 5.192 4.320 -0.003 0.000 0.294 15 A C -1.830 175.938 177.584 0.307 0.000 1.091 15 A CA -0.559 51.607 52.037 0.215 0.000 0.704 15 A CB 1.818 20.927 19.000 0.181 0.000 1.300 15 A HN 0.987 nan 8.150 nan 0.000 0.406 16 Y N 0.593 120.982 120.300 0.147 0.000 2.470 16 Y HA 0.584 5.132 4.550 -0.003 0.000 0.341 16 Y C -1.058 174.923 175.900 0.134 0.000 1.021 16 Y CA -0.791 57.405 58.100 0.161 0.000 1.025 16 Y CB 2.081 40.612 38.460 0.119 0.000 1.266 16 Y HN 1.192 nan 8.280 nan 0.000 0.448 17 V N 2.594 122.193 119.914 -0.524 0.000 2.823 17 V HA 0.432 4.550 4.120 -0.003 0.000 0.312 17 V C 0.051 175.621 176.094 -0.875 0.000 1.072 17 V CA -0.279 61.730 62.300 -0.485 0.000 0.937 17 V CB 1.785 33.531 31.823 -0.128 0.000 1.013 17 V HN 0.989 nan 8.190 nan 0.000 0.430 18 N N 2.180 120.579 118.700 -0.502 0.000 2.463 18 N HA 0.066 4.805 4.740 -0.003 0.000 0.181 18 N C 0.240 175.656 175.510 -0.157 0.000 1.078 18 N CA 0.035 52.921 53.050 -0.274 0.000 0.902 18 N CB 0.212 38.750 38.487 0.086 0.000 0.970 18 N HN 0.868 nan 8.380 nan 0.000 0.451 19 K N 0.037 120.334 120.400 -0.172 0.000 2.546 19 K HA 0.250 4.568 4.320 -0.003 0.000 0.264 19 K C -1.915 174.538 176.600 -0.244 0.000 0.937 19 K CA -0.948 55.243 56.287 -0.160 0.000 0.833 19 K CB 1.740 34.195 32.500 -0.075 0.000 1.378 19 K HN -0.040 nan 8.250 nan 0.000 0.432 20 D N 0.973 121.163 120.400 -0.349 0.000 2.624 20 D HA 0.340 4.978 4.640 -0.003 0.000 0.257 20 D C 0.823 177.009 176.300 -0.191 0.000 1.167 20 D CA -0.493 53.158 54.000 -0.580 0.000 1.086 20 D CB 0.334 40.493 40.800 -1.068 0.000 1.210 20 D HN 0.474 nan 8.370 nan 0.000 0.631 21 A N -0.941 121.834 122.820 -0.076 0.000 2.119 21 A HA 0.302 4.620 4.320 -0.003 0.000 0.217 21 A C 1.788 179.358 177.584 -0.024 0.000 1.153 21 A CA 1.529 53.577 52.037 0.018 0.000 0.692 21 A CB -0.932 18.116 19.000 0.081 0.000 0.799 21 A HN 0.617 nan 8.150 nan 0.000 0.458 22 A N -2.091 120.690 122.820 -0.065 0.000 2.348 22 A HA 0.459 4.778 4.320 -0.003 0.000 0.224 22 A C 1.615 179.166 177.584 -0.055 0.000 1.227 22 A CA 1.005 53.011 52.037 -0.051 0.000 0.885 22 A CB -0.529 18.439 19.000 -0.053 0.000 0.933 22 A HN 1.725 nan 8.150 nan 0.000 0.506 23 G N -0.270 108.486 108.800 -0.073 0.000 2.157 23 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.248 23 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.248 23 G C -0.470 174.390 174.900 -0.067 0.000 0.979 23 G CA 0.179 45.245 45.100 -0.058 0.000 0.650 23 G HN 0.471 nan 8.290 nan 0.000 0.529 24 D N 0.921 121.260 120.400 -0.103 0.000 2.175 24 D HA 0.540 5.178 4.640 -0.003 0.000 0.248 24 D C 1.000 177.218 176.300 -0.137 0.000 1.047 24 D CA 0.461 54.407 54.000 -0.090 0.000 0.883 24 D CB 1.569 42.318 40.800 -0.085 0.000 1.180 24 D HN 0.466 nan 8.370 nan 0.000 0.438 25 S N 1.667 117.322 115.700 -0.075 0.000 2.584 25 S HA 0.437 4.905 4.470 -0.003 0.000 0.270 25 S C 0.206 174.749 174.600 -0.095 0.000 1.346 25 S CA -0.514 57.619 58.200 -0.111 0.000 1.018 25 S CB 1.419 64.646 63.200 0.046 0.000 0.899 25 S HN 0.458 nan 8.310 nan 0.000 0.542 26 R N 0.697 121.105 120.500 -0.152 0.000 2.651 26 R HA 0.607 4.945 4.340 -0.003 0.000 0.278 26 R C -1.843 174.507 176.300 0.082 0.000 1.010 26 R CA -0.751 55.298 56.100 -0.086 0.000 0.896 26 R CB 1.376 31.575 30.300 -0.169 0.000 1.211 26 R HN 0.894 nan 8.270 nan 0.000 0.456 27 Y N 0.029 120.359 120.300 0.051 0.000 2.597 27 Y HA 0.924 5.472 4.550 -0.003 0.000 0.340 27 Y C -0.301 175.656 175.900 0.095 0.000 1.097 27 Y CA -0.612 57.565 58.100 0.128 0.000 1.037 27 Y CB 1.604 40.212 38.460 0.246 0.000 1.305 27 Y HN 0.810 nan 8.280 nan 0.000 0.463 28 G N 0.586 109.515 108.800 0.215 0.000 2.325 28 G HA2 0.393 4.351 3.960 -0.003 0.000 0.295 28 G HA3 0.393 4.351 3.960 -0.003 0.000 0.295 28 G C -2.704 172.278 174.900 0.137 0.000 1.274 28 G CA -1.055 44.106 45.100 0.102 0.000 0.857 28 G HN 0.800 nan 8.290 nan 0.000 0.499 29 L N 1.396 122.677 121.223 0.097 0.000 2.272 29 L HA 0.775 5.113 4.340 -0.003 0.000 0.289 29 L C 0.761 177.693 176.870 0.103 0.000 1.032 29 L CA 0.638 55.538 54.840 0.100 0.000 0.810 29 L CB 0.948 43.056 42.059 0.082 0.000 1.205 29 L HN 1.051 nan 8.230 nan 0.000 0.422 30 G N 1.981 110.853 108.800 0.120 0.000 3.175 30 G HA2 0.762 4.720 3.960 -0.003 0.000 0.255 30 G HA3 0.762 4.720 3.960 -0.003 0.000 0.255 30 G C -0.995 173.993 174.900 0.146 0.000 1.352 30 G CA 0.073 45.251 45.100 0.131 0.000 1.037 30 G HN 0.623 nan 8.290 nan 0.000 0.556 31 T N -4.184 110.462 114.554 0.152 0.000 2.864 31 T HA 0.553 4.901 4.350 -0.003 0.000 0.299 31 T C 0.052 174.828 174.700 0.127 0.000 1.166 31 T CA 0.276 62.461 62.100 0.142 0.000 1.007 31 T CB 1.333 70.272 68.868 0.119 0.000 1.219 31 T HN 1.465 nan 8.240 nan 0.000 0.506 32 S N -0.134 115.629 115.700 0.104 0.000 3.711 32 S HA -0.130 4.338 4.470 -0.003 0.000 0.374 32 S C 1.297 175.921 174.600 0.039 0.000 0.969 32 S CA 0.612 58.837 58.200 0.041 0.000 1.198 32 S CB -1.621 61.573 63.200 -0.009 0.000 0.903 32 S HN 1.370 nan 8.310 nan 0.000 0.493 33 G N -0.104 108.742 108.800 0.077 0.000 2.494 33 G HA2 0.310 4.268 3.960 -0.003 0.000 0.216 33 G HA3 0.310 4.268 3.960 -0.003 0.000 0.216 33 G C 1.104 175.814 174.900 -0.316 0.000 1.140 33 G CA 0.811 45.927 45.100 0.027 0.000 0.801 33 G HN 0.858 nan 8.290 nan 0.000 0.536 34 A N -0.778 121.654 122.820 -0.648 0.000 1.999 34 A HA 0.634 4.952 4.320 -0.003 0.000 0.200 34 A C 0.975 178.415 177.584 -0.240 0.000 1.363 34 A CA 0.724 52.418 52.037 -0.572 0.000 0.844 34 A CB 0.623 19.057 19.000 -0.944 0.000 0.954 34 A HN 0.187 nan 8.150 nan 0.000 0.481 35 S N -0.444 115.150 115.700 -0.177 0.000 2.546 35 S HA 0.478 4.946 4.470 -0.003 0.000 0.274 35 S C -0.691 173.872 174.600 -0.062 0.000 1.121 35 S CA -0.539 57.605 58.200 -0.093 0.000 0.887 35 S CB 1.707 64.860 63.200 -0.078 0.000 1.094 35 S HN 0.248 nan 8.310 nan 0.000 0.474 36 T N 3.000 117.524 114.554 -0.051 0.000 2.853 36 T HA 0.163 4.511 4.350 -0.003 0.000 0.298 36 T C 0.384 175.051 174.700 -0.055 0.000 0.978 36 T CA 0.145 62.211 62.100 -0.056 0.000 1.152 36 T CB 0.157 68.991 68.868 -0.057 0.000 0.914 36 T HN 0.523 nan 8.240 nan 0.000 0.539 37 S N 4.233 119.888 115.700 -0.075 0.000 2.549 37 S HA 0.348 4.817 4.470 -0.003 0.000 0.286 37 S C 0.577 175.130 174.600 -0.079 0.000 1.314 37 S CA -0.548 57.615 58.200 -0.061 0.000 1.062 37 S CB 0.239 63.399 63.200 -0.067 0.000 0.865 37 S HN 0.791 nan 8.310 nan 0.000 0.498 38 R N 0.957 121.439 120.500 -0.031 0.000 2.716 38 R HA 0.752 5.091 4.340 -0.003 0.000 0.271 38 R C -2.273 174.010 176.300 -0.029 0.000 1.028 38 R CA -1.060 55.040 56.100 -0.001 0.000 0.883 38 R CB 0.825 31.149 30.300 0.040 0.000 1.250 38 R HN 0.453 nan 8.270 nan 0.000 0.465 39 L N 0.249 121.480 121.223 0.013 0.000 2.464 39 L HA 0.852 5.190 4.340 -0.003 0.000 0.266 39 L C -1.201 175.581 176.870 -0.147 0.000 0.965 39 L CA 0.149 54.936 54.840 -0.087 0.000 0.833 39 L CB 2.362 44.425 42.059 0.006 0.000 1.296 39 L HN 0.998 nan 8.230 nan 0.000 0.405 40 G N 3.667 112.031 108.800 -0.726 0.000 2.684 40 G HA2 0.688 4.646 3.960 -0.003 0.000 0.290 40 G HA3 0.688 4.646 3.960 -0.003 0.000 0.290 40 G C -2.354 172.082 174.900 -0.772 0.000 1.425 40 G CA -0.704 43.933 45.100 -0.772 0.000 0.822 40 G HN 0.543 nan 8.290 nan 0.000 0.482 41 L N 0.240 121.304 121.223 -0.265 0.000 2.386 41 L HA 0.832 5.170 4.340 -0.003 0.000 0.271 41 L C 0.236 177.011 176.870 -0.157 0.000 0.993 41 L CA -0.707 54.100 54.840 -0.054 0.000 0.819 41 L CB 2.376 44.509 42.059 0.125 0.000 1.294 41 L HN 0.891 nan 8.230 nan 0.000 0.414 42 R N 0.978 121.249 120.500 -0.381 0.000 2.764 42 R HA 0.992 5.330 4.340 -0.003 0.000 0.270 42 R C -0.969 174.716 176.300 -1.026 0.000 1.014 42 R CA -1.106 54.403 56.100 -0.985 0.000 0.904 42 R CB 2.154 31.791 30.300 -1.104 0.000 1.236 42 R HN 0.687 nan 8.270 nan 0.000 0.466 43 G N 0.051 108.115 108.800 -1.227 0.000 2.698 43 G HA2 0.556 4.514 3.960 -0.003 0.000 0.293 43 G HA3 0.556 4.514 3.960 -0.003 0.000 0.293 43 G C -1.598 173.153 174.900 -0.247 0.000 1.437 43 G CA -0.571 44.223 45.100 -0.510 0.000 0.852 43 G HN 0.464 nan 8.290 nan 0.000 0.499 44 T N 0.491 115.002 114.554 -0.072 0.000 2.881 44 T HA 0.544 4.892 4.350 -0.003 0.000 0.290 44 T C -0.992 173.731 174.700 0.039 0.000 1.000 44 T CA -0.531 61.564 62.100 -0.009 0.000 0.978 44 T CB 2.047 70.894 68.868 -0.035 0.000 0.997 44 T HN 0.575 nan 8.240 nan 0.000 0.443 45 E N 2.658 122.898 120.200 0.066 0.000 2.165 45 E HA 0.199 4.547 4.350 -0.003 0.000 0.266 45 E C -1.203 175.428 176.600 0.051 0.000 0.889 45 E CA -0.662 55.778 56.400 0.065 0.000 0.756 45 E CB 0.999 30.750 29.700 0.086 0.000 1.131 45 E HN 0.465 nan 8.360 nan 0.000 0.411 46 D N 4.979 125.401 120.400 0.037 0.000 2.358 46 D HA 0.052 4.690 4.640 -0.003 0.000 0.258 46 D C 0.653 176.977 176.300 0.040 0.000 1.223 46 D CA 0.089 54.109 54.000 0.033 0.000 0.886 46 D CB 0.870 41.683 40.800 0.022 0.000 1.120 46 D HN 0.584 nan 8.370 nan 0.000 0.482 47 L N 2.916 124.168 121.223 0.048 0.000 2.585 47 L HA 0.296 4.634 4.340 -0.003 0.000 0.226 47 L C 1.299 178.196 176.870 0.045 0.000 1.113 47 L CA 0.168 55.038 54.840 0.050 0.000 0.876 47 L CB -0.291 41.807 42.059 0.064 0.000 1.072 47 L HN 0.638 nan 8.230 nan 0.000 0.468 48 G N -0.881 107.944 108.800 0.042 0.000 2.663 48 G HA2 0.137 4.095 3.960 -0.003 0.000 0.686 48 G HA3 0.137 4.095 3.960 -0.003 0.000 0.686 48 G C 0.485 175.413 174.900 0.047 0.000 1.246 48 G CA -0.511 44.612 45.100 0.038 0.000 0.795 48 G HN 0.444 nan 8.290 nan 0.000 0.627 49 G N -0.766 108.060 108.800 0.042 0.000 2.203 49 G HA2 0.332 4.290 3.960 -0.003 0.000 0.263 49 G HA3 0.332 4.290 3.960 -0.003 0.000 0.263 49 G C 2.078 177.013 174.900 0.059 0.000 1.012 49 G CA 1.176 46.306 45.100 0.050 0.000 0.749 49 G HN 3.138 nan 8.290 nan 0.000 0.512 50 G N -2.158 106.670 108.800 0.047 0.000 2.179 50 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.260 50 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.260 50 G C 0.473 175.402 174.900 0.048 0.000 0.977 50 G CA 0.757 45.880 45.100 0.040 0.000 0.641 50 G HN 1.769 nan 8.290 nan 0.000 0.533 51 L N 0.951 122.221 121.223 0.080 0.000 2.326 51 L HA 0.757 5.095 4.340 -0.003 0.000 0.278 51 L C 0.169 177.088 176.870 0.081 0.000 1.092 51 L CA -0.231 54.678 54.840 0.115 0.000 0.810 51 L CB 0.809 42.958 42.059 0.149 0.000 1.153 51 L HN 0.197 nan 8.230 nan 0.000 0.439 52 K N 4.081 124.530 120.400 0.082 0.000 2.422 52 K HA 0.823 5.141 4.320 -0.003 0.000 0.251 52 K C -1.326 175.333 176.600 0.098 0.000 0.933 52 K CA -0.850 55.477 56.287 0.067 0.000 0.798 52 K CB 1.995 34.513 32.500 0.030 0.000 1.238 52 K HN 0.666 nan 8.250 nan 0.000 0.428 53 A N 1.169 124.048 122.820 0.098 0.000 2.324 53 A HA 0.829 5.148 4.320 -0.003 0.000 0.330 53 A C -0.342 177.319 177.584 0.129 0.000 1.165 53 A CA -0.523 51.588 52.037 0.123 0.000 0.813 53 A CB 1.352 20.424 19.000 0.121 0.000 1.197 53 A HN 0.749 nan 8.150 nan 0.000 0.484 54 G N 0.035 108.926 108.800 0.150 0.000 2.574 54 G HA2 0.778 4.736 3.960 -0.003 0.000 0.299 54 G HA3 0.778 4.736 3.960 -0.003 0.000 0.299 54 G C -0.946 174.103 174.900 0.248 0.000 1.298 54 G CA -0.575 44.610 45.100 0.141 0.000 0.952 54 G HN 1.373 nan 8.290 nan 0.000 0.477 55 F N -1.380 118.636 119.950 0.110 0.000 2.626 55 F HA 0.897 5.422 4.527 -0.003 0.000 0.311 55 F C -1.936 173.993 175.800 0.215 0.000 1.088 55 F CA -1.917 56.159 58.000 0.128 0.000 0.949 55 F CB 2.250 41.285 39.000 0.059 0.000 1.322 55 F HN 0.544 nan 8.300 nan 0.000 0.461 56 W N 4.978 126.286 121.300 0.014 0.000 3.423 56 W HA 0.567 5.225 4.660 -0.003 0.000 0.330 56 W C -2.771 173.779 176.519 0.052 0.000 1.102 56 W CA -1.525 55.794 57.345 -0.043 0.000 1.261 56 W CB 1.799 31.226 29.460 -0.055 0.000 1.283 56 W HN 0.722 nan 8.180 nan 0.000 0.447 57 L N 5.159 126.553 121.223 0.284 0.000 2.372 57 L HA 0.486 4.825 4.340 -0.003 0.000 0.274 57 L C -0.229 176.781 176.870 0.232 0.000 0.988 57 L CA -0.444 54.415 54.840 0.033 0.000 0.833 57 L CB 2.169 43.885 42.059 -0.572 0.000 1.236 57 L HN 0.401 nan 8.230 nan 0.000 0.410 58 E N 2.216 122.707 120.200 0.484 0.000 2.290 58 E HA 0.691 5.040 4.350 -0.003 0.000 0.274 58 E C -1.182 175.644 176.600 0.376 0.000 0.889 58 E CA -0.565 56.119 56.400 0.475 0.000 0.760 58 E CB 2.549 32.585 29.700 0.560 0.000 1.206 58 E HN 0.650 nan 8.360 nan 0.000 0.419 59 G N 2.505 111.445 108.800 0.233 0.000 2.533 59 G HA2 0.308 4.266 3.960 -0.003 0.000 0.304 59 G HA3 0.308 4.266 3.960 -0.003 0.000 0.304 59 G C -1.106 173.812 174.900 0.030 0.000 1.263 59 G CA -0.647 44.391 45.100 -0.103 0.000 0.964 59 G HN 0.565 nan 8.290 nan 0.000 0.479 60 E N -0.006 120.156 120.200 -0.064 0.000 2.373 60 E HA 0.272 4.621 4.350 -0.003 0.000 0.267 60 E C -0.235 176.283 176.600 -0.136 0.000 1.032 60 E CA -0.440 55.864 56.400 -0.160 0.000 0.889 60 E CB 0.618 30.130 29.700 -0.314 0.000 0.984 60 E HN 0.117 nan 8.360 nan 0.000 0.425 61 I N 4.445 124.870 120.570 -0.242 0.000 2.412 61 I HA 0.218 4.386 4.170 -0.003 0.000 0.296 61 I C -0.681 175.183 176.117 -0.422 0.000 0.987 61 I CA -0.521 60.700 61.300 -0.132 0.000 1.180 61 I CB 0.982 38.985 38.000 0.004 0.000 1.340 61 I HN 0.535 nan 8.210 nan 0.000 0.455 62 F N 3.594 123.597 119.950 0.089 0.000 2.451 62 F HA 0.352 4.878 4.527 -0.003 0.000 0.367 62 F C 1.351 177.187 175.800 0.060 0.000 1.100 62 F CA -0.560 57.480 58.000 0.066 0.000 1.171 62 F CB 1.301 40.331 39.000 0.050 0.000 1.405 62 F HN 0.600 nan 8.300 nan 0.000 0.482 63 G N 0.797 109.695 108.800 0.163 0.000 2.471 63 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.219 63 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.219 63 G C 1.387 176.357 174.900 0.117 0.000 1.125 63 G CA 0.855 46.029 45.100 0.123 0.000 0.775 63 G HN 0.594 nan 8.290 nan 0.000 0.548 64 D N 1.352 121.834 120.400 0.136 0.000 2.269 64 D HA -0.082 4.556 4.640 -0.003 0.000 0.208 64 D C 1.185 177.536 176.300 0.085 0.000 0.963 64 D CA 1.343 55.406 54.000 0.105 0.000 0.864 64 D CB -0.246 40.617 40.800 0.106 0.000 0.936 64 D HN 0.463 nan 8.370 nan 0.000 0.505 65 D N -1.974 118.486 120.400 0.101 0.000 2.556 65 D HA 0.192 4.831 4.640 -0.003 0.000 0.237 65 D C 1.351 177.692 176.300 0.067 0.000 1.296 65 D CA 0.020 54.058 54.000 0.063 0.000 0.807 65 D CB -0.245 40.571 40.800 0.027 0.000 1.084 65 D HN 0.176 nan 8.370 nan 0.000 0.510 66 G N 1.344 110.200 108.800 0.094 0.000 2.273 66 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.280 66 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.280 66 G C 0.248 175.211 174.900 0.104 0.000 1.047 66 G CA 0.141 45.290 45.100 0.083 0.000 0.869 66 G HN 0.449 nan 8.290 nan 0.000 0.502 67 N N -2.485 116.323 118.700 0.180 0.000 2.738 67 N HA -0.176 4.562 4.740 -0.003 0.000 0.249 67 N C 1.616 177.174 175.510 0.081 0.000 1.047 67 N CA 1.712 54.890 53.050 0.213 0.000 0.707 67 N CB -1.120 37.537 38.487 0.284 0.000 0.937 67 N HN 1.443 nan 8.380 nan 0.000 0.545 68 A N -0.329 122.501 122.820 0.017 0.000 1.978 68 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 68 A C 2.088 179.654 177.584 -0.030 0.000 1.170 68 A CA 1.880 53.911 52.037 -0.011 0.000 0.636 68 A CB -0.437 18.545 19.000 -0.030 0.000 0.810 68 A HN 0.713 nan 8.150 nan 0.000 0.448 69 S N -1.747 113.910 115.700 -0.071 0.000 2.593 69 S HA 0.447 4.915 4.470 -0.003 0.000 0.217 69 S C 0.857 175.437 174.600 -0.032 0.000 0.966 69 S CA 0.627 58.784 58.200 -0.072 0.000 0.914 69 S CB -0.617 62.505 63.200 -0.131 0.000 0.776 69 S HN 2.031 nan 8.310 nan 0.000 0.523 70 G N 0.812 109.620 108.800 0.014 0.000 2.742 70 G HA2 0.074 4.032 3.960 -0.003 0.000 0.686 70 G HA3 0.074 4.032 3.960 -0.003 0.000 0.686 70 G C -0.914 174.038 174.900 0.087 0.000 1.220 70 G CA -0.862 44.267 45.100 0.048 0.000 0.783 70 G HN 0.384 nan 8.290 nan 0.000 0.646 71 F N 2.812 122.735 119.950 -0.045 0.000 2.399 71 F HA 0.667 5.192 4.527 -0.003 0.000 0.342 71 F C 0.619 176.304 175.800 -0.191 0.000 1.106 71 F CA -0.113 57.829 58.000 -0.096 0.000 1.196 71 F CB 1.174 40.096 39.000 -0.129 0.000 1.163 71 F HN 1.021 nan 8.300 nan 0.000 0.547 72 N N 2.282 120.305 118.700 -1.128 0.000 3.157 72 N HA 0.410 5.148 4.740 -0.003 0.000 0.291 72 N C -1.527 173.226 175.510 -1.261 0.000 1.515 72 N CA -0.739 51.778 53.050 -0.889 0.000 0.807 72 N CB 0.510 38.779 38.487 -0.362 0.000 1.672 72 N HN 0.269 nan 8.380 nan 0.000 0.592 73 F N -0.510 119.252 119.950 -0.314 0.000 2.928 73 F HA 0.502 5.027 4.527 -0.003 0.000 0.337 73 F C 1.109 176.858 175.800 -0.085 0.000 1.259 73 F CA -0.617 57.278 58.000 -0.176 0.000 1.267 73 F CB 0.495 39.475 39.000 -0.034 0.000 0.986 73 F HN 0.440 nan 8.300 nan 0.000 0.507 74 K N -0.220 120.170 120.400 -0.017 0.000 2.432 74 K HA 0.022 4.340 4.320 -0.003 0.000 0.196 74 K C 1.952 178.566 176.600 0.024 0.000 1.038 74 K CA 0.481 56.773 56.287 0.009 0.000 0.986 74 K CB 0.177 32.664 32.500 -0.021 0.000 0.782 74 K HN 0.347 nan 8.250 nan 0.000 0.485 75 R N 0.260 120.785 120.500 0.041 0.000 2.073 75 R HA 0.016 4.354 4.340 -0.003 0.000 0.229 75 R C 0.810 177.130 176.300 0.033 0.000 1.120 75 R CA 0.857 56.980 56.100 0.037 0.000 0.967 75 R CB 0.151 30.490 30.300 0.066 0.000 0.862 75 R HN -0.031 nan 8.270 nan 0.000 0.436 76 R N -0.007 120.553 120.500 0.101 0.000 2.633 76 R HA 0.074 4.412 4.340 -0.003 0.000 0.255 76 R C -1.801 174.597 176.300 0.164 0.000 1.106 76 R CA -0.170 55.966 56.100 0.060 0.000 0.959 76 R CB 1.634 31.877 30.300 -0.096 0.000 1.259 76 R HN 0.090 nan 8.270 nan 0.000 0.453 77 S N 1.124 116.894 115.700 0.118 0.000 2.440 77 S HA 0.247 4.715 4.470 -0.003 0.000 0.142 77 S C -0.660 174.010 174.600 0.117 0.000 1.578 77 S CA -0.532 57.745 58.200 0.128 0.000 1.260 77 S CB 0.839 64.111 63.200 0.120 0.000 1.407 77 S HN 0.650 nan 8.310 nan 0.000 0.392 78 T N -1.065 113.579 114.554 0.150 0.000 2.940 78 T HA 0.826 5.175 4.350 -0.003 0.000 0.288 78 T C -0.468 174.349 174.700 0.194 0.000 1.033 78 T CA -0.943 61.242 62.100 0.142 0.000 1.033 78 T CB 1.755 70.681 68.868 0.096 0.000 1.079 78 T HN 0.832 nan 8.240 nan 0.000 0.496 79 V N 1.403 121.417 119.914 0.168 0.000 2.735 79 V HA 0.870 4.988 4.120 -0.003 0.000 0.310 79 V C -0.833 175.360 176.094 0.165 0.000 1.061 79 V CA -0.150 62.261 62.300 0.185 0.000 0.913 79 V CB 1.995 33.909 31.823 0.153 0.000 1.005 79 V HN 1.511 nan 8.190 nan 0.000 0.428 80 S N 6.286 122.089 115.700 0.171 0.000 2.579 80 S HA 0.848 5.316 4.470 -0.003 0.000 0.272 80 S C -1.783 172.922 174.600 0.176 0.000 1.141 80 S CA -0.823 57.479 58.200 0.170 0.000 0.843 80 S CB 1.877 65.169 63.200 0.154 0.000 1.122 80 S HN 0.714 nan 8.310 nan 0.000 0.468 81 L N 2.301 123.656 121.223 0.219 0.000 2.386 81 L HA 0.846 5.184 4.340 -0.003 0.000 0.271 81 L C -0.133 176.932 176.870 0.326 0.000 0.993 81 L CA 0.045 55.044 54.840 0.265 0.000 0.819 81 L CB 1.941 44.173 42.059 0.289 0.000 1.294 81 L HN 1.171 nan 8.230 nan 0.000 0.414 82 S N 1.052 116.860 115.700 0.181 0.000 2.627 82 S HA 1.046 5.515 4.470 -0.003 0.000 0.283 82 S C -0.415 174.008 174.600 -0.295 0.000 1.127 82 S CA -0.086 58.033 58.200 -0.136 0.000 0.863 82 S CB 2.427 65.562 63.200 -0.109 0.000 1.121 82 S HN 1.064 nan 8.310 nan 0.000 0.479 83 G N 0.572 108.913 108.800 -0.763 0.000 2.428 83 G HA2 0.247 4.205 3.960 -0.003 0.000 0.305 83 G HA3 0.247 4.205 3.960 -0.003 0.000 0.305 83 G C -0.085 174.551 174.900 -0.440 0.000 1.260 83 G CA -0.200 44.635 45.100 -0.441 0.000 0.853 83 G HN 0.867 nan 8.290 nan 0.000 0.480 84 N N -0.610 118.028 118.700 -0.104 0.000 2.520 84 N HA -0.060 4.678 4.740 -0.003 0.000 0.185 84 N C 1.907 177.477 175.510 0.099 0.000 1.068 84 N CA 1.637 54.697 53.050 0.017 0.000 0.911 84 N CB -0.318 38.241 38.487 0.120 0.000 0.961 84 N HN 0.488 nan 8.380 nan 0.000 0.446 85 F N -0.191 119.858 119.950 0.165 0.000 2.661 85 F HA 0.462 4.988 4.527 -0.002 0.000 0.298 85 F C 1.192 177.169 175.800 0.294 0.000 1.137 85 F CA -0.055 58.078 58.000 0.221 0.000 1.454 85 F CB -0.261 38.842 39.000 0.171 0.000 1.103 85 F HN 0.172 nan 8.300 nan 0.000 0.577 86 G N 0.358 108.954 108.800 -0.341 0.000 2.460 86 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.207 86 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.207 86 G C -1.210 173.486 174.900 -0.339 0.000 1.170 86 G CA -0.250 44.744 45.100 -0.175 0.000 1.151 86 G HN 0.647 nan 8.290 nan 0.000 0.575 87 E N -1.068 119.190 120.200 0.097 0.000 2.321 87 E HA 0.562 4.910 4.350 -0.003 0.000 0.278 87 E C -1.505 175.382 176.600 0.477 0.000 0.902 87 E CA -0.752 55.770 56.400 0.204 0.000 0.758 87 E CB 2.338 32.087 29.700 0.081 0.000 1.213 87 E HN 0.655 nan 8.360 nan 0.000 0.426 88 V N 4.395 124.603 119.914 0.491 0.000 2.448 88 V HA 0.557 4.675 4.120 -0.003 0.000 0.295 88 V C -0.304 175.958 176.094 0.280 0.000 1.025 88 V CA -0.649 61.894 62.300 0.405 0.000 0.859 88 V CB 1.612 33.639 31.823 0.339 0.000 0.988 88 V HN 0.617 nan 8.190 nan 0.000 0.431 89 R N 4.304 124.951 120.500 0.245 0.000 2.599 89 R HA 0.724 5.062 4.340 -0.003 0.000 0.295 89 R C -1.777 174.623 176.300 0.166 0.000 0.963 89 R CA -0.935 55.278 56.100 0.188 0.000 0.883 89 R CB 2.086 32.487 30.300 0.168 0.000 1.171 89 R HN 0.370 nan 8.270 nan 0.000 0.450 90 L N 1.548 122.859 121.223 0.148 0.000 2.341 90 L HA 0.749 5.087 4.340 -0.003 0.000 0.278 90 L C 0.472 177.415 176.870 0.121 0.000 1.005 90 L CA 0.079 55.004 54.840 0.141 0.000 0.818 90 L CB 1.623 43.763 42.059 0.135 0.000 1.259 90 L HN 0.918 nan 8.230 nan 0.000 0.418 91 G N 2.251 111.119 108.800 0.114 0.000 2.355 91 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.619 91 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.619 91 G C -1.043 173.898 174.900 0.069 0.000 1.337 91 G CA -1.129 44.027 45.100 0.094 0.000 0.993 91 G HN 0.632 nan 8.290 nan 0.000 0.599 92 R N 0.541 121.076 120.500 0.058 0.000 2.538 92 R HA 0.439 4.778 4.340 -0.003 0.000 0.282 92 R C -0.589 175.713 176.300 0.003 0.000 1.009 92 R CA 0.924 57.041 56.100 0.029 0.000 1.063 92 R CB 0.391 30.714 30.300 0.038 0.000 0.945 92 R HN 0.715 nan 8.270 nan 0.000 0.414 93 D N 2.532 122.910 120.400 -0.037 0.000 2.725 93 D HA 0.168 4.806 4.640 -0.003 0.000 0.292 93 D C -1.020 175.214 176.300 -0.109 0.000 1.288 93 D CA -0.620 53.333 54.000 -0.080 0.000 0.784 93 D CB 0.831 41.585 40.800 -0.077 0.000 1.308 93 D HN 0.391 nan 8.370 nan 0.000 0.429 94 L N 1.006 122.148 121.223 -0.136 0.000 2.525 94 L HA 0.157 4.495 4.340 -0.003 0.000 0.278 94 L C 0.889 177.672 176.870 -0.145 0.000 1.218 94 L CA -0.366 54.382 54.840 -0.153 0.000 0.878 94 L CB 0.181 42.138 42.059 -0.170 0.000 1.127 94 L HN 0.243 nan 8.230 nan 0.000 0.492 95 V N 1.557 121.336 119.914 -0.226 0.000 2.924 95 V HA 0.130 4.249 4.120 -0.003 0.000 0.305 95 V C -1.703 174.354 176.094 -0.062 0.000 1.073 95 V CA -1.136 60.972 62.300 -0.320 0.000 1.098 95 V CB 0.379 31.695 31.823 -0.844 0.000 1.000 95 V HN 0.596 nan 8.190 nan 0.000 0.484 96 P HA -0.116 nan 4.420 nan 0.000 0.216 96 P C 1.841 179.332 177.300 0.318 0.000 1.150 96 P CA 2.285 65.556 63.100 0.284 0.000 0.837 96 P CB -0.205 31.574 31.700 0.131 0.000 0.786 97 T N -2.292 112.443 114.554 0.301 0.000 2.708 97 T HA -0.183 4.165 4.350 -0.003 0.000 0.266 97 T C 2.031 176.821 174.700 0.151 0.000 1.037 97 T CA 1.973 64.247 62.100 0.290 0.000 1.146 97 T CB -1.456 67.638 68.868 0.377 0.000 0.865 97 T HN 0.217 nan 8.240 nan 0.000 0.435 98 S N 1.304 117.002 115.700 -0.004 0.000 2.387 98 S HA -0.141 4.327 4.470 -0.003 0.000 0.226 98 S C 2.323 176.755 174.600 -0.281 0.000 1.026 98 S CA 0.980 58.954 58.200 -0.376 0.000 0.972 98 S CB -0.693 62.167 63.200 -0.567 0.000 0.814 98 S HN 0.627 nan 8.310 nan 0.000 0.477 99 Q N 1.041 120.743 119.800 -0.163 0.000 2.096 99 Q HA -0.193 4.145 4.340 -0.003 0.000 0.204 99 Q C 2.113 177.983 176.000 -0.216 0.000 0.982 99 Q CA 1.757 57.457 55.803 -0.172 0.000 0.850 99 Q CB -0.131 28.552 28.738 -0.092 0.000 0.901 99 Q HN 0.521 nan 8.270 nan 0.000 0.422 100 K N 0.064 120.318 120.400 -0.243 0.000 2.044 100 K HA -0.003 4.315 4.320 -0.003 0.000 0.204 100 K C 1.884 178.350 176.600 -0.223 0.000 1.049 100 K CA 0.976 57.020 56.287 -0.405 0.000 0.945 100 K CB -0.168 31.731 32.500 -1.001 0.000 0.724 100 K HN 0.236 nan 8.250 nan 0.000 0.440 101 L N 0.692 121.887 121.223 -0.048 0.000 2.179 101 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 101 L C 2.013 179.001 176.870 0.197 0.000 1.096 101 L CA 1.494 56.462 54.840 0.213 0.000 0.779 101 L CB -0.587 41.679 42.059 0.345 0.000 0.922 101 L HN 0.372 nan 8.230 nan 0.000 0.443 102 T N -3.729 110.823 114.554 -0.003 0.000 3.051 102 T HA -0.129 4.219 4.350 -0.003 0.000 0.269 102 T C 1.931 176.586 174.700 -0.074 0.000 1.127 102 T CA 0.954 63.048 62.100 -0.009 0.000 1.107 102 T CB -0.426 68.353 68.868 -0.148 0.000 0.898 102 T HN 0.416 nan 8.240 nan 0.000 0.517 103 S N 0.260 115.828 115.700 -0.221 0.000 2.474 103 S HA -0.071 4.397 4.470 -0.003 0.000 0.235 103 S C 1.433 175.781 174.600 -0.420 0.000 0.997 103 S CA 0.144 58.126 58.200 -0.365 0.000 0.949 103 S CB -0.894 62.001 63.200 -0.508 0.000 0.766 103 S HN 0.634 nan 8.310 nan 0.000 0.517 104 Y N 1.483 121.742 120.300 -0.069 0.000 2.544 104 Y HA 0.325 4.873 4.550 -0.003 0.000 0.286 104 Y C 0.892 176.772 175.900 -0.034 0.000 1.141 104 Y CA -0.453 57.608 58.100 -0.064 0.000 1.299 104 Y CB -0.244 38.166 38.460 -0.083 0.000 1.030 104 Y HN 0.261 nan 8.280 nan 0.000 0.543 105 D N 0.231 120.689 120.400 0.097 0.000 2.317 105 D HA 0.050 4.689 4.640 -0.003 0.000 0.252 105 D C 0.769 177.120 176.300 0.084 0.000 1.174 105 D CA 0.069 54.157 54.000 0.145 0.000 0.866 105 D CB 1.098 42.022 40.800 0.205 0.000 1.127 105 D HN -0.019 nan 8.370 nan 0.000 0.467 106 L N 3.774 125.045 121.223 0.080 0.000 2.376 106 L HA 0.023 4.362 4.340 -0.003 0.000 0.219 106 L C 1.335 178.042 176.870 -0.271 0.000 1.133 106 L CA 0.870 55.645 54.840 -0.109 0.000 0.816 106 L CB -0.706 41.251 42.059 -0.171 0.000 0.933 106 L HN 0.467 nan 8.230 nan 0.000 0.449 107 F N -1.045 118.932 119.950 0.045 0.000 2.645 107 F HA 0.132 4.657 4.527 -0.003 0.000 0.300 107 F C 1.390 177.188 175.800 -0.004 0.000 1.115 107 F CA -0.122 57.894 58.000 0.026 0.000 1.355 107 F CB -0.329 38.710 39.000 0.064 0.000 1.026 107 F HN -0.069 nan 8.300 nan 0.000 0.536 108 S N 0.354 116.101 115.700 0.079 0.000 3.521 108 S HA -0.219 4.249 4.470 -0.003 0.000 0.328 108 S C 1.008 175.633 174.600 0.042 0.000 1.165 108 S CA 0.441 58.649 58.200 0.014 0.000 0.941 108 S CB -1.887 61.290 63.200 -0.038 0.000 0.951 108 S HN 1.116 nan 8.310 nan 0.000 0.539 109 A N -1.720 121.166 122.820 0.110 0.000 2.832 109 A HA -0.100 4.218 4.320 -0.003 0.000 0.280 109 A C 0.616 178.238 177.584 0.064 0.000 1.464 109 A CA 1.920 54.019 52.037 0.104 0.000 0.804 109 A CB -1.946 17.079 19.000 0.043 0.000 1.020 109 A HN 1.427 nan 8.150 nan 0.000 0.563 110 T N -2.444 112.156 114.554 0.078 0.000 2.843 110 T HA 0.773 5.121 4.350 -0.003 0.000 0.302 110 T C 0.539 175.272 174.700 0.056 0.000 1.232 110 T CA 1.398 63.522 62.100 0.041 0.000 1.009 110 T CB 1.224 70.096 68.868 0.006 0.000 1.254 110 T HN 2.622 nan 8.240 nan 0.000 0.504 111 G N 1.215 110.037 108.800 0.037 0.000 2.681 111 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.220 111 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.220 111 G C 0.804 175.712 174.900 0.013 0.000 1.353 111 G CA 0.106 45.234 45.100 0.047 0.000 0.872 111 G HN 1.536 nan 8.290 nan 0.000 0.557 112 I N -1.770 118.803 120.570 0.005 0.000 3.059 112 I HA 0.350 4.518 4.170 -0.003 0.000 0.270 112 I C 2.073 178.109 176.117 -0.135 0.000 1.238 112 I CA 1.654 62.933 61.300 -0.036 0.000 1.478 112 I CB -0.330 37.677 38.000 0.012 0.000 1.097 112 I HN 0.721 nan 8.210 nan 0.000 0.455 113 G N 2.254 110.874 108.800 -0.300 0.000 2.777 113 G HA2 0.196 4.154 3.960 -0.003 0.000 0.211 113 G HA3 0.196 4.154 3.960 -0.003 0.000 0.211 113 G C -1.831 172.854 174.900 -0.358 0.000 1.149 113 G CA -0.062 44.632 45.100 -0.678 0.000 0.785 113 G HN 0.371 nan 8.290 nan 0.000 0.536 114 P HA 0.242 nan 4.420 nan 0.000 0.278 114 P C -0.629 176.828 177.300 0.262 0.000 1.266 114 P CA -1.009 62.204 63.100 0.190 0.000 0.807 114 P CB 1.220 33.035 31.700 0.192 0.000 1.094 115 F N 1.472 121.553 119.950 0.218 0.000 2.608 115 F HA 0.034 4.559 4.527 -0.003 0.000 0.380 115 F C 1.321 177.274 175.800 0.254 0.000 1.083 115 F CA 0.561 58.734 58.000 0.289 0.000 1.266 115 F CB 0.114 39.288 39.000 0.290 0.000 1.076 115 F HN 0.164 nan 8.300 nan 0.000 0.574 116 M N 5.135 124.553 119.600 -0.303 0.000 2.356 116 M HA 0.161 4.639 4.480 -0.003 0.000 0.262 116 M C 1.967 177.940 176.300 -0.544 0.000 1.097 116 M CA 0.437 55.454 55.300 -0.470 0.000 0.991 116 M CB 0.079 32.212 32.600 -0.778 0.000 1.450 116 M HN 0.859 nan 8.290 nan 0.000 0.495 117 G N 0.959 109.180 108.800 -0.965 0.000 2.442 117 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.219 117 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.219 117 G C 0.430 175.287 174.900 -0.071 0.000 1.141 117 G CA 0.381 45.224 45.100 -0.428 0.000 0.763 117 G HN 0.362 nan 8.290 nan 0.000 0.554 118 F N 2.306 122.259 119.950 0.006 0.000 2.651 118 F HA 0.390 4.915 4.527 -0.003 0.000 0.347 118 F C 1.089 176.818 175.800 -0.118 0.000 1.284 118 F CA -0.238 57.789 58.000 0.044 0.000 1.175 118 F CB -0.002 39.049 39.000 0.086 0.000 1.542 118 F HN 0.167 nan 8.300 nan 0.000 0.661 119 R N 0.015 120.436 120.500 -0.132 0.000 2.781 119 R HA 0.419 4.757 4.340 -0.003 0.000 0.269 119 R C -1.080 175.022 176.300 -0.330 0.000 1.025 119 R CA -1.114 54.754 56.100 -0.387 0.000 0.914 119 R CB 0.763 30.608 30.300 -0.758 0.000 1.236 119 R HN 0.056 nan 8.270 nan 0.000 0.465 120 N N 1.084 119.625 118.700 -0.266 0.000 2.968 120 N HA 0.073 4.811 4.740 -0.003 0.000 0.271 120 N C -0.401 174.983 175.510 -0.211 0.000 1.174 120 N CA -0.525 52.478 53.050 -0.079 0.000 1.096 120 N CB -0.314 38.131 38.487 -0.070 0.000 1.403 120 N HN 0.634 nan 8.380 nan 0.000 0.522 121 W N 1.870 123.136 121.300 -0.056 0.000 2.421 121 W HA -0.003 4.655 4.660 -0.003 0.000 0.270 121 W C 1.698 178.004 176.519 -0.355 0.000 1.233 121 W CA 0.531 57.786 57.345 -0.149 0.000 1.226 121 W CB 0.278 29.741 29.460 0.005 0.000 1.121 121 W HN 0.575 nan 8.180 nan 0.000 0.579 122 A N -0.534 121.932 122.820 -0.590 0.000 2.470 122 A HA 0.600 4.918 4.320 -0.003 0.000 0.251 122 A C 1.308 178.626 177.584 -0.443 0.000 1.245 122 A CA 0.264 51.898 52.037 -0.673 0.000 0.932 122 A CB -0.509 17.700 19.000 -1.319 0.000 1.037 122 A HN 0.443 nan 8.150 nan 0.000 0.522 123 A N -0.770 121.855 122.820 -0.325 0.000 2.745 123 A HA 0.018 4.336 4.320 -0.003 0.000 0.296 123 A C 1.130 178.619 177.584 -0.158 0.000 1.500 123 A CA 0.821 52.745 52.037 -0.189 0.000 0.766 123 A CB -2.079 16.844 19.000 -0.129 0.000 1.030 123 A HN 1.954 nan 8.150 nan 0.000 0.489 124 G N -1.400 107.291 108.800 -0.182 0.000 2.559 124 G HA2 0.312 4.270 3.960 -0.003 0.000 0.235 124 G HA3 0.312 4.270 3.960 -0.003 0.000 0.235 124 G C 0.526 175.443 174.900 0.028 0.000 1.266 124 G CA 0.298 45.402 45.100 0.007 0.000 0.847 124 G HN 0.750 nan 8.290 nan 0.000 0.583 125 Q N 0.603 120.431 119.800 0.047 0.000 2.319 125 Q HA 0.167 4.505 4.340 -0.003 0.000 0.202 125 Q C 1.537 177.562 176.000 0.041 0.000 0.896 125 Q CA 0.000 55.822 55.803 0.031 0.000 0.942 125 Q CB 0.730 29.482 28.738 0.024 0.000 1.083 125 Q HN 0.607 nan 8.270 nan 0.000 0.510 126 G N -0.092 108.748 108.800 0.066 0.000 2.606 126 G HA2 0.271 4.229 3.960 -0.003 0.000 0.252 126 G HA3 0.271 4.229 3.960 -0.003 0.000 0.252 126 G C 0.720 175.647 174.900 0.045 0.000 1.206 126 G CA 0.127 45.263 45.100 0.060 0.000 0.861 126 G HN 0.225 nan 8.290 nan 0.000 0.561 127 A N -0.302 122.540 122.820 0.036 0.000 1.969 127 A HA 0.073 4.391 4.320 -0.003 0.000 0.218 127 A C 1.141 178.740 177.584 0.024 0.000 1.169 127 A CA 1.430 53.481 52.037 0.024 0.000 0.635 127 A CB 0.113 19.125 19.000 0.020 0.000 0.810 127 A HN 0.502 nan 8.150 nan 0.000 0.445 128 D N -0.532 119.891 120.400 0.037 0.000 2.938 128 D HA 0.131 4.769 4.640 -0.003 0.000 0.369 128 D C -0.798 175.545 176.300 0.073 0.000 1.301 128 D CA -0.197 53.824 54.000 0.036 0.000 0.805 128 D CB 0.413 41.222 40.800 0.014 0.000 1.161 128 D HN 0.132 nan 8.370 nan 0.000 0.474 129 D N 0.249 120.708 120.400 0.097 0.000 2.336 129 D HA -0.037 4.601 4.640 -0.003 0.000 0.229 129 D C 1.607 178.026 176.300 0.198 0.000 1.061 129 D CA 0.219 54.327 54.000 0.181 0.000 0.875 129 D CB 0.003 40.950 40.800 0.244 0.000 0.904 129 D HN 0.538 nan 8.370 nan 0.000 0.525 130 N N -0.733 118.034 118.700 0.112 0.000 2.461 130 N HA -0.024 4.714 4.740 -0.003 0.000 0.188 130 N C 1.353 176.984 175.510 0.202 0.000 1.134 130 N CA 0.530 53.648 53.050 0.112 0.000 0.878 130 N CB 0.261 38.767 38.487 0.033 0.000 0.972 130 N HN -0.020 nan 8.380 nan 0.000 0.456 131 G N 1.131 110.038 108.800 0.179 0.000 2.155 131 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.257 131 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.257 131 G C 0.608 175.606 174.900 0.164 0.000 0.983 131 G CA 0.612 45.852 45.100 0.232 0.000 0.676 131 G HN 0.450 nan 8.290 nan 0.000 0.528 132 I N -0.935 119.660 120.570 0.042 0.000 2.364 132 I HA 0.212 4.381 4.170 -0.003 0.000 0.241 132 I C 1.830 177.866 176.117 -0.136 0.000 1.082 132 I CA 0.798 62.036 61.300 -0.103 0.000 1.401 132 I CB -0.035 37.904 38.000 -0.102 0.000 1.126 132 I HN 0.092 nan 8.210 nan 0.000 0.429 133 R N 0.198 120.636 120.500 -0.102 0.000 2.919 133 R HA 0.785 5.123 4.340 -0.003 0.000 0.260 133 R C -1.169 175.057 176.300 -0.123 0.000 1.067 133 R CA -0.696 55.332 56.100 -0.121 0.000 1.003 133 R CB 2.118 32.370 30.300 -0.080 0.000 1.192 133 R HN 0.141 nan 8.270 nan 0.000 0.488 134 A N 1.135 123.874 122.820 -0.134 0.000 2.486 134 A HA 0.432 4.751 4.320 -0.003 0.000 0.300 134 A C -1.083 176.478 177.584 -0.039 0.000 1.048 134 A CA -0.865 51.114 52.037 -0.098 0.000 0.696 134 A CB 1.182 20.077 19.000 -0.174 0.000 1.278 134 A HN 0.858 nan 8.150 nan 0.000 0.405 135 N N 1.792 120.492 118.700 0.000 0.000 2.444 135 N HA 0.229 4.967 4.740 -0.003 0.000 0.255 135 N C -0.257 175.295 175.510 0.069 0.000 1.255 135 N CA -0.069 53.003 53.050 0.036 0.000 0.933 135 N CB 0.179 38.693 38.487 0.045 0.000 1.143 135 N HN 0.656 nan 8.380 nan 0.000 0.453 136 N N -0.356 118.410 118.700 0.109 0.000 2.747 136 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 136 N C -1.320 174.338 175.510 0.246 0.000 1.107 136 N CA 0.436 53.607 53.050 0.202 0.000 0.707 136 N CB -1.264 37.375 38.487 0.254 0.000 1.054 136 N HN 0.353 nan 8.380 nan 0.000 0.555 137 L N 0.843 122.153 121.223 0.145 0.000 2.307 137 L HA 0.583 4.922 4.340 -0.003 0.000 0.282 137 L C 0.012 176.975 176.870 0.155 0.000 1.051 137 L CA -0.384 54.518 54.840 0.103 0.000 0.804 137 L CB 0.916 42.983 42.059 0.013 0.000 1.197 137 L HN 0.136 nan 8.230 nan 0.000 0.431 138 I N 4.013 124.683 120.570 0.168 0.000 2.433 138 I HA 0.464 4.633 4.170 -0.003 0.000 0.292 138 I C -0.299 175.907 176.117 0.150 0.000 1.001 138 I CA -0.310 61.097 61.300 0.178 0.000 1.119 138 I CB 1.770 39.896 38.000 0.210 0.000 1.289 138 I HN 0.573 nan 8.210 nan 0.000 0.438 139 S N 4.462 120.248 115.700 0.144 0.000 2.570 139 S HA 0.579 5.047 4.470 -0.003 0.000 0.286 139 S C -1.518 173.163 174.600 0.135 0.000 1.099 139 S CA -0.567 57.678 58.200 0.075 0.000 0.913 139 S CB 2.185 65.396 63.200 0.019 0.000 1.085 139 S HN 0.478 nan 8.310 nan 0.000 0.480 140 Y N 1.888 122.114 120.300 -0.122 0.000 2.373 140 Y HA 0.622 5.171 4.550 -0.002 0.000 0.336 140 Y C -2.169 173.586 175.900 -0.242 0.000 0.979 140 Y CA -1.185 56.907 58.100 -0.015 0.000 1.080 140 Y CB 0.747 39.274 38.460 0.112 0.000 1.190 140 Y HN 0.668 nan 8.280 nan 0.000 0.446 141 Y N 3.931 123.886 120.300 -0.575 0.000 2.341 141 Y HA 0.408 4.957 4.550 -0.003 0.000 0.338 141 Y C 0.668 176.088 175.900 -0.800 0.000 0.965 141 Y CA -0.871 56.875 58.100 -0.590 0.000 1.108 141 Y CB 1.831 40.130 38.460 -0.268 0.000 1.180 141 Y HN 0.717 nan 8.280 nan 0.000 0.458 142 T N 1.071 115.308 114.554 -0.529 0.000 2.828 142 T HA 0.439 4.787 4.350 -0.003 0.000 0.290 142 T C -2.383 172.200 174.700 -0.195 0.000 1.019 142 T CA -1.686 60.261 62.100 -0.255 0.000 1.031 142 T CB 0.875 69.730 68.868 -0.021 0.000 1.001 142 T HN 0.261 nan 8.240 nan 0.000 0.531 143 P HA 0.222 nan 4.420 nan 0.000 0.273 143 P C -0.515 176.469 177.300 -0.527 0.000 1.250 143 P CA -0.629 62.168 63.100 -0.505 0.000 0.793 143 P CB 0.316 31.475 31.700 -0.902 0.000 1.011 144 N N 1.129 119.532 118.700 -0.495 0.000 2.439 144 N HA 0.192 4.930 4.740 -0.003 0.000 0.249 144 N C -1.640 173.669 175.510 -0.336 0.000 1.003 144 N CA -0.158 52.709 53.050 -0.304 0.000 0.942 144 N CB -0.443 37.914 38.487 -0.218 0.000 1.115 144 N HN 0.104 nan 8.380 nan 0.000 0.505 145 F N 1.478 121.478 119.950 0.082 0.000 2.375 145 F HA 0.381 4.906 4.527 -0.003 0.000 0.361 145 F C 1.396 177.298 175.800 0.171 0.000 1.117 145 F CA -0.956 57.109 58.000 0.109 0.000 1.037 145 F CB 1.418 40.494 39.000 0.127 0.000 1.192 145 F HN 0.612 nan 8.300 nan 0.000 0.452 146 G N 1.806 110.780 108.800 0.290 0.000 2.225 146 G HA2 0.043 4.001 3.960 -0.003 0.000 0.267 146 G HA3 0.043 4.001 3.960 -0.003 0.000 0.267 146 G C 1.145 176.111 174.900 0.110 0.000 1.024 146 G CA 0.590 45.832 45.100 0.237 0.000 0.784 146 G HN 1.763 nan 8.290 nan 0.000 0.507 147 G N -1.982 106.742 108.800 -0.127 0.000 2.317 147 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.227 147 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.227 147 G C 0.407 175.000 174.900 -0.513 0.000 1.042 147 G CA 0.310 45.037 45.100 -0.622 0.000 0.623 147 G HN 1.165 nan 8.290 nan 0.000 0.509 148 F N 2.577 122.571 119.950 0.073 0.000 2.399 148 F HA 0.569 5.094 4.527 -0.003 0.000 0.342 148 F C 0.743 176.590 175.800 0.078 0.000 1.106 148 F CA 0.217 58.307 58.000 0.150 0.000 1.196 148 F CB 1.262 40.396 39.000 0.223 0.000 1.163 148 F HN 0.617 nan 8.300 nan 0.000 0.547 149 N N 0.874 119.725 118.700 0.250 0.000 2.710 149 N HA 0.831 5.569 4.740 -0.003 0.000 0.257 149 N C -1.884 173.693 175.510 0.113 0.000 1.327 149 N CA -1.069 52.058 53.050 0.130 0.000 0.861 149 N CB 1.929 40.443 38.487 0.046 0.000 1.532 149 N HN 0.734 nan 8.380 nan 0.000 0.499 150 A N -0.222 122.542 122.820 -0.093 0.000 2.609 150 A HA 0.953 5.271 4.320 -0.003 0.000 0.291 150 A C -0.952 176.031 177.584 -1.002 0.000 1.096 150 A CA -0.342 51.359 52.037 -0.559 0.000 0.684 150 A CB 1.419 20.210 19.000 -0.348 0.000 1.282 150 A HN 1.124 nan 8.150 nan 0.000 0.412 151 G N -0.558 107.093 108.800 -1.915 0.000 2.706 151 G HA2 0.731 4.689 3.960 -0.003 0.000 0.297 151 G HA3 0.731 4.689 3.960 -0.003 0.000 0.297 151 G C -1.607 172.328 174.900 -1.608 0.000 1.403 151 G CA -0.468 43.678 45.100 -1.589 0.000 0.954 151 G HN 0.628 nan 8.290 nan 0.000 0.500 152 F N -0.051 119.628 119.950 -0.451 0.000 2.591 152 F HA 0.788 5.313 4.527 -0.002 0.000 0.309 152 F C 0.487 176.238 175.800 -0.082 0.000 1.098 152 F CA -0.761 57.142 58.000 -0.161 0.000 0.937 152 F CB 2.903 41.878 39.000 -0.041 0.000 1.250 152 F HN 0.785 nan 8.300 nan 0.000 0.447 153 G N 0.786 109.739 108.800 0.254 0.000 2.659 153 G HA2 0.561 4.519 3.960 -0.003 0.000 0.296 153 G HA3 0.561 4.519 3.960 -0.003 0.000 0.296 153 G C -2.764 172.347 174.900 0.352 0.000 1.369 153 G CA -0.848 44.415 45.100 0.272 0.000 0.937 153 G HN 0.587 nan 8.290 nan 0.000 0.485 154 Y N 0.833 121.207 120.300 0.123 0.000 2.386 154 Y HA 0.656 5.205 4.550 -0.002 0.000 0.334 154 Y C -0.358 175.500 175.900 -0.069 0.000 1.002 154 Y CA -0.803 57.297 58.100 -0.001 0.000 1.068 154 Y CB 2.029 40.378 38.460 -0.186 0.000 1.203 154 Y HN 0.845 nan 8.280 nan 0.000 0.443 155 A N 6.110 128.633 122.820 -0.495 0.000 2.318 155 A HA 0.652 4.970 4.320 -0.003 0.000 0.317 155 A C -1.603 175.682 177.584 -0.499 0.000 1.159 155 A CA -0.554 51.302 52.037 -0.302 0.000 0.799 155 A CB 0.221 19.169 19.000 -0.087 0.000 1.194 155 A HN 0.661 nan 8.150 nan 0.000 0.479 156 F N 2.089 122.028 119.950 -0.018 0.000 2.495 156 F HA 0.116 4.641 4.527 -0.003 0.000 0.365 156 F C 1.733 177.548 175.800 0.025 0.000 1.090 156 F CA 0.215 58.266 58.000 0.086 0.000 1.235 156 F CB 0.918 40.019 39.000 0.168 0.000 1.119 156 F HN 0.799 nan 8.300 nan 0.000 0.562 157 D N 1.482 122.001 120.400 0.198 0.000 2.234 157 D HA -0.153 4.485 4.640 -0.003 0.000 0.205 157 D C 0.175 176.556 176.300 0.134 0.000 0.962 157 D CA 0.748 54.824 54.000 0.127 0.000 0.855 157 D CB -0.255 40.600 40.800 0.090 0.000 0.951 157 D HN 0.796 nan 8.370 nan 0.000 0.500 158 E N 0.677 120.981 120.200 0.172 0.000 2.586 158 E HA -0.275 4.073 4.350 -0.003 0.000 0.259 158 E C -0.000 176.645 176.600 0.076 0.000 1.107 158 E CA 0.743 57.208 56.400 0.109 0.000 0.754 158 E CB -1.571 28.176 29.700 0.079 0.000 1.335 158 E HN 0.444 nan 8.360 nan 0.000 0.411 159 K N -0.022 120.427 120.400 0.082 0.000 3.160 159 K HA -0.292 4.026 4.320 -0.003 0.000 0.280 159 K C 0.120 176.750 176.600 0.049 0.000 1.154 159 K CA 1.152 57.475 56.287 0.060 0.000 0.822 159 K CB -0.723 31.806 32.500 0.049 0.000 1.239 159 K HN 0.515 nan 8.250 nan 0.000 0.489 160 Q N 1.528 121.359 119.800 0.053 0.000 2.247 160 Q HA -0.001 4.337 4.340 -0.003 0.000 0.288 160 Q C -0.480 175.544 176.000 0.040 0.000 1.079 160 Q CA 1.104 56.934 55.803 0.044 0.000 0.932 160 Q CB 0.495 29.261 28.738 0.045 0.000 1.133 160 Q HN 0.304 nan 8.270 nan 0.000 0.377 161 T N 2.637 117.211 114.554 0.033 0.000 2.812 161 T HA 0.675 5.023 4.350 -0.003 0.000 0.282 161 T C -0.235 174.481 174.700 0.027 0.000 0.990 161 T CA -0.762 61.356 62.100 0.030 0.000 0.960 161 T CB 0.701 69.585 68.868 0.027 0.000 0.948 161 T HN 0.507 nan 8.240 nan 0.000 0.438 162 I N 3.090 123.677 120.570 0.028 0.000 2.468 162 I HA 0.549 4.718 4.170 -0.003 0.000 0.284 162 I C 1.177 177.308 176.117 0.024 0.000 1.038 162 I CA -0.550 60.765 61.300 0.025 0.000 1.083 162 I CB 1.237 39.253 38.000 0.027 0.000 1.223 162 I HN 1.105 nan 8.210 nan 0.000 0.443 163 G N 4.920 113.732 108.800 0.020 0.000 2.622 163 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.307 163 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.307 163 G C 0.849 175.761 174.900 0.021 0.000 1.226 163 G CA 0.827 45.938 45.100 0.019 0.000 0.997 163 G HN 0.749 nan 8.290 nan 0.000 0.551 164 T N -0.908 113.659 114.554 0.022 0.000 3.129 164 T HA 0.598 4.946 4.350 -0.003 0.000 0.251 164 T C 0.897 175.613 174.700 0.027 0.000 1.117 164 T CA 1.413 63.527 62.100 0.023 0.000 1.034 164 T CB 0.068 68.949 68.868 0.022 0.000 0.968 164 T HN 1.929 nan 8.240 nan 0.000 0.526 165 A N 2.621 125.459 122.820 0.030 0.000 2.252 165 A HA 0.529 4.847 4.320 -0.003 0.000 0.309 165 A C 0.614 178.218 177.584 0.034 0.000 1.285 165 A CA -0.661 51.396 52.037 0.034 0.000 0.900 165 A CB 0.423 19.447 19.000 0.040 0.000 1.157 165 A HN 0.448 nan 8.150 nan 0.000 0.536 166 D N 1.055 121.476 120.400 0.035 0.000 2.462 166 D HA 0.023 4.661 4.640 -0.003 0.000 0.221 166 D C 0.411 176.738 176.300 0.045 0.000 1.173 166 D CA 0.592 54.615 54.000 0.037 0.000 0.831 166 D CB -0.167 40.654 40.800 0.034 0.000 1.001 166 D HN 0.340 nan 8.370 nan 0.000 0.499 167 S N -0.765 114.963 115.700 0.046 0.000 2.901 167 S HA 0.279 4.747 4.470 -0.003 0.000 0.248 167 S C 0.035 174.662 174.600 0.045 0.000 1.021 167 S CA -0.598 57.633 58.200 0.053 0.000 1.090 167 S CB -0.164 63.068 63.200 0.054 0.000 1.039 167 S HN -0.024 nan 8.310 nan 0.000 0.514 168 V N 2.093 122.034 119.914 0.046 0.000 2.599 168 V HA 0.472 4.591 4.120 -0.003 0.000 0.300 168 V C 1.646 177.767 176.094 0.045 0.000 1.034 168 V CA 1.498 63.825 62.300 0.046 0.000 1.115 168 V CB 0.084 31.934 31.823 0.046 0.000 0.934 168 V HN 1.045 nan 8.190 nan 0.000 0.485 169 G N 3.851 112.676 108.800 0.042 0.000 2.213 169 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.236 169 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.236 169 G C 0.505 175.415 174.900 0.017 0.000 0.991 169 G CA 0.217 45.340 45.100 0.039 0.000 0.629 169 G HN 0.755 nan 8.290 nan 0.000 0.517 170 R N 0.079 120.573 120.500 -0.009 0.000 2.585 170 R HA 0.398 4.736 4.340 -0.003 0.000 0.275 170 R C -0.525 175.724 176.300 -0.084 0.000 1.018 170 R CA -0.012 56.028 56.100 -0.102 0.000 1.072 170 R CB 0.039 30.282 30.300 -0.095 0.000 0.953 170 R HN 0.426 nan 8.270 nan 0.000 0.419 171 Y N 4.869 124.966 120.300 -0.338 0.000 2.425 171 Y HA 0.512 5.060 4.550 -0.003 0.000 0.344 171 Y C -1.410 174.286 175.900 -0.340 0.000 0.969 171 Y CA -1.326 56.622 58.100 -0.254 0.000 1.052 171 Y CB 1.249 39.607 38.460 -0.170 0.000 1.215 171 Y HN 0.593 nan 8.280 nan 0.000 0.451 172 I N 5.023 125.135 120.570 -0.763 0.000 2.534 172 I HA 0.890 5.058 4.170 -0.003 0.000 0.288 172 I C -0.826 174.809 176.117 -0.804 0.000 1.077 172 I CA -0.298 60.676 61.300 -0.542 0.000 1.051 172 I CB 1.807 39.703 38.000 -0.172 0.000 1.234 172 I HN 0.782 nan 8.210 nan 0.000 0.425 173 G N 3.687 112.180 108.800 -0.511 0.000 2.489 173 G HA2 0.735 4.693 3.960 -0.003 0.000 0.291 173 G HA3 0.735 4.693 3.960 -0.003 0.000 0.291 173 G C -1.238 173.711 174.900 0.080 0.000 1.487 173 G CA -0.130 44.799 45.100 -0.286 0.000 0.795 173 G HN 1.146 nan 8.290 nan 0.000 0.513 174 G N -1.490 107.363 108.800 0.090 0.000 2.441 174 G HA2 0.809 4.767 3.960 -0.003 0.000 0.294 174 G HA3 0.809 4.767 3.960 -0.003 0.000 0.294 174 G C -1.639 173.263 174.900 0.004 0.000 1.393 174 G CA 0.139 45.217 45.100 -0.038 0.000 0.796 174 G HN 1.953 nan 8.290 nan 0.000 0.494 175 Y N -1.478 118.688 120.300 -0.224 0.000 2.588 175 Y HA 0.818 5.366 4.550 -0.003 0.000 0.343 175 Y C -0.469 175.337 175.900 -0.157 0.000 1.065 175 Y CA -1.556 56.477 58.100 -0.111 0.000 1.038 175 Y CB 1.644 40.084 38.460 -0.034 0.000 1.297 175 Y HN 1.069 nan 8.280 nan 0.000 0.467 176 V N -0.326 119.694 119.914 0.177 0.000 2.769 176 V HA 1.078 5.196 4.120 -0.003 0.000 0.312 176 V C -0.491 175.808 176.094 0.340 0.000 1.061 176 V CA -0.452 61.966 62.300 0.198 0.000 0.931 176 V CB 0.847 32.770 31.823 0.167 0.000 1.010 176 V HN 1.633 nan 8.190 nan 0.000 0.433 177 A N 2.944 125.973 122.820 0.348 0.000 2.609 177 A HA 0.857 5.175 4.320 -0.003 0.000 0.291 177 A C -1.976 175.766 177.584 0.264 0.000 1.096 177 A CA -0.681 51.531 52.037 0.292 0.000 0.684 177 A CB 1.880 21.030 19.000 0.250 0.000 1.282 177 A HN 1.680 nan 8.150 nan 0.000 0.412 178 Y N 0.951 121.259 120.300 0.013 0.000 2.373 178 Y HA 0.586 5.134 4.550 -0.003 0.000 0.336 178 Y C -1.462 174.360 175.900 -0.130 0.000 0.979 178 Y CA -0.621 57.359 58.100 -0.200 0.000 1.080 178 Y CB 1.823 40.092 38.460 -0.319 0.000 1.190 178 Y HN 0.633 nan 8.280 nan 0.000 0.446 179 D N 5.389 125.351 120.400 -0.730 0.000 2.602 179 D HA 0.103 4.742 4.640 -0.003 0.000 0.245 179 D C -0.550 175.359 176.300 -0.652 0.000 1.325 179 D CA -0.224 53.473 54.000 -0.505 0.000 0.952 179 D CB 1.439 42.066 40.800 -0.289 0.000 1.317 179 D HN 0.773 nan 8.370 nan 0.000 0.577 180 N N 1.771 120.158 118.700 -0.522 0.000 2.200 180 N HA 0.182 4.920 4.740 -0.003 0.000 0.224 180 N C 1.025 176.413 175.510 -0.203 0.000 1.179 180 N CA 0.312 53.148 53.050 -0.357 0.000 0.877 180 N CB 1.311 39.657 38.487 -0.236 0.000 1.072 180 N HN 0.637 nan 8.380 nan 0.000 0.519 181 G N 1.638 110.313 108.800 -0.208 0.000 3.405 181 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.246 181 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.246 181 G C -1.563 173.200 174.900 -0.228 0.000 1.852 181 G CA 0.167 45.154 45.100 -0.188 0.000 1.510 181 G HN 0.349 nan 8.290 nan 0.000 0.570 182 P HA 0.259 nan 4.420 nan 0.000 0.220 182 P C 0.704 177.669 177.300 -0.559 0.000 1.152 182 P CA 0.856 63.652 63.100 -0.507 0.000 0.812 182 P CB 0.185 31.504 31.700 -0.635 0.000 0.792 183 L N -0.459 120.630 121.223 -0.223 0.000 2.317 183 L HA 0.621 4.959 4.340 -0.003 0.000 0.281 183 L C -0.507 176.380 176.870 0.028 0.000 1.024 183 L CA -0.508 54.349 54.840 0.028 0.000 0.810 183 L CB 1.773 43.992 42.059 0.266 0.000 1.240 183 L HN -0.232 nan 8.230 nan 0.000 0.427 184 S N 3.726 119.483 115.700 0.095 0.000 2.548 184 S HA 0.956 5.424 4.470 -0.003 0.000 0.276 184 S C -1.306 173.432 174.600 0.231 0.000 1.129 184 S CA 0.058 58.342 58.200 0.139 0.000 0.931 184 S CB 1.298 64.559 63.200 0.102 0.000 1.068 184 S HN 1.160 nan 8.310 nan 0.000 0.480 185 A N 2.844 125.788 122.820 0.206 0.000 2.547 185 A HA 0.864 5.182 4.320 -0.003 0.000 0.297 185 A C -0.964 176.693 177.584 0.122 0.000 1.056 185 A CA -0.619 51.474 52.037 0.094 0.000 0.688 185 A CB 1.812 20.850 19.000 0.063 0.000 1.282 185 A HN 0.795 nan 8.150 nan 0.000 0.400 186 S N 0.166 115.879 115.700 0.022 0.000 2.541 186 S HA 0.700 5.168 4.470 -0.003 0.000 0.271 186 S C -1.539 173.083 174.600 0.037 0.000 1.133 186 S CA -0.465 57.784 58.200 0.082 0.000 0.876 186 S CB 1.660 64.923 63.200 0.105 0.000 1.105 186 S HN 1.278 nan 8.310 nan 0.000 0.470 187 L N 2.257 123.544 121.223 0.106 0.000 2.376 187 L HA 0.857 5.196 4.340 -0.003 0.000 0.275 187 L C -0.086 176.872 176.870 0.146 0.000 0.987 187 L CA 0.141 55.034 54.840 0.089 0.000 0.828 187 L CB 1.077 43.184 42.059 0.081 0.000 1.249 187 L HN 0.801 nan 8.230 nan 0.000 0.409 188 G N 5.405 114.284 108.800 0.131 0.000 2.448 188 G HA2 0.712 4.671 3.960 -0.003 0.000 0.324 188 G HA3 0.712 4.671 3.960 -0.003 0.000 0.324 188 G C -1.651 173.319 174.900 0.117 0.000 1.203 188 G CA -0.591 44.613 45.100 0.174 0.000 0.954 188 G HN 0.598 nan 8.290 nan 0.000 0.480 189 L N 0.728 122.014 121.223 0.106 0.000 2.431 189 L HA 0.811 5.150 4.340 -0.003 0.000 0.266 189 L C -0.082 176.799 176.870 0.019 0.000 0.978 189 L CA -0.891 53.980 54.840 0.051 0.000 0.822 189 L CB 2.322 44.401 42.059 0.034 0.000 1.310 189 L HN 0.754 nan 8.230 nan 0.000 0.409 190 A N 2.714 125.519 122.820 -0.025 0.000 2.594 190 A HA 0.755 5.073 4.320 -0.003 0.000 0.295 190 A C -1.654 175.837 177.584 -0.156 0.000 1.071 190 A CA -0.508 51.446 52.037 -0.139 0.000 0.685 190 A CB 2.414 21.410 19.000 -0.006 0.000 1.285 190 A HN 0.667 nan 8.150 nan 0.000 0.405 191 Q N 0.906 120.550 119.800 -0.259 0.000 2.285 191 Q HA 0.539 4.877 4.340 -0.003 0.000 0.269 191 Q C -1.368 174.515 176.000 -0.194 0.000 1.030 191 Q CA -0.370 55.322 55.803 -0.185 0.000 0.788 191 Q CB 1.704 30.357 28.738 -0.141 0.000 1.266 191 Q HN 0.798 nan 8.270 nan 0.000 0.438 192 Q N 2.085 121.820 119.800 -0.108 0.000 2.306 192 Q HA 0.472 4.811 4.340 -0.003 0.000 0.265 192 Q C -1.007 174.966 176.000 -0.045 0.000 1.022 192 Q CA -1.100 54.676 55.803 -0.045 0.000 0.853 192 Q CB 1.946 30.700 28.738 0.027 0.000 1.327 192 Q HN 0.301 nan 8.270 nan 0.000 0.449 193 K N 1.469 121.859 120.400 -0.017 0.000 2.201 193 K HA 0.489 4.807 4.320 -0.003 0.000 0.278 193 K C -0.288 176.335 176.600 0.039 0.000 1.027 193 K CA -0.069 56.223 56.287 0.008 0.000 0.909 193 K CB 1.831 34.338 32.500 0.011 0.000 1.062 193 K HN 0.633 nan 8.250 nan 0.000 0.465 194 T N -0.399 114.192 114.554 0.062 0.000 2.618 194 T HA 0.745 5.093 4.350 -0.003 0.000 0.293 194 T C -1.731 173.026 174.700 0.094 0.000 1.093 194 T CA -0.494 61.663 62.100 0.095 0.000 1.061 194 T CB 1.466 70.427 68.868 0.156 0.000 1.498 194 T HN 0.568 nan 8.240 nan 0.000 0.494 195 A N 0.638 123.517 122.820 0.099 0.000 2.515 195 A HA 0.777 5.095 4.320 -0.003 0.000 0.298 195 A C -1.641 175.987 177.584 0.073 0.000 1.059 195 A CA -0.488 51.595 52.037 0.077 0.000 0.698 195 A CB 1.833 20.863 19.000 0.051 0.000 1.289 195 A HN 0.703 nan 8.150 nan 0.000 0.404 196 V N 1.109 121.056 119.914 0.055 0.000 2.483 196 V HA 0.607 4.726 4.120 -0.003 0.000 0.297 196 V C 1.092 177.192 176.094 0.009 0.000 1.027 196 V CA 0.464 62.775 62.300 0.018 0.000 0.855 196 V CB 1.166 32.991 31.823 0.004 0.000 0.995 196 V HN 2.208 nan 8.190 nan 0.000 0.424 197 G N 3.539 112.337 108.800 -0.003 0.000 2.321 197 G HA2 0.017 3.976 3.960 -0.003 0.000 0.287 197 G HA3 0.017 3.976 3.960 -0.003 0.000 0.287 197 G C 1.182 176.086 174.900 0.007 0.000 1.018 197 G CA 0.869 45.968 45.100 -0.002 0.000 0.855 197 G HN 2.403 nan 8.290 nan 0.000 0.507 198 G N -2.828 105.980 108.800 0.013 0.000 2.143 198 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.249 198 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.249 198 G C 0.116 175.029 174.900 0.021 0.000 0.981 198 G CA 0.619 45.729 45.100 0.016 0.000 0.665 198 G HN 1.350 nan 8.290 nan 0.000 0.528 199 L N 0.895 122.133 121.223 0.025 0.000 2.333 199 L HA 0.815 5.153 4.340 -0.003 0.000 0.280 199 L C 0.886 177.781 176.870 0.041 0.000 1.004 199 L CA -0.320 54.537 54.840 0.029 0.000 0.820 199 L CB 1.502 43.577 42.059 0.026 0.000 1.247 199 L HN 0.525 nan 8.230 nan 0.000 0.416 200 A N 2.595 125.439 122.820 0.039 0.000 2.567 200 A HA 0.477 4.795 4.320 -0.003 0.000 0.240 200 A C 0.093 177.711 177.584 0.056 0.000 1.053 200 A CA 0.507 52.571 52.037 0.046 0.000 0.755 200 A CB -0.292 18.730 19.000 0.037 0.000 0.978 200 A HN 0.693 nan 8.150 nan 0.000 0.507 201 T N 2.461 117.058 114.554 0.072 0.000 2.993 201 T HA 0.394 4.742 4.350 -0.003 0.000 0.312 201 T C -1.448 173.297 174.700 0.075 0.000 1.115 201 T CA -0.621 61.537 62.100 0.096 0.000 1.027 201 T CB 1.372 70.338 68.868 0.164 0.000 1.116 201 T HN 0.639 nan 8.240 nan 0.000 0.464 202 D N 1.976 122.402 120.400 0.043 0.000 2.210 202 D HA 0.280 4.918 4.640 -0.003 0.000 0.249 202 D C 0.080 176.321 176.300 -0.097 0.000 1.078 202 D CA -0.426 53.563 54.000 -0.018 0.000 0.875 202 D CB 1.294 42.078 40.800 -0.027 0.000 1.175 202 D HN 0.267 nan 8.370 nan 0.000 0.440 203 R N 2.399 122.770 120.500 -0.215 0.000 2.239 203 R HA 0.201 4.539 4.340 -0.003 0.000 0.332 203 R C -1.242 174.878 176.300 -0.300 0.000 0.988 203 R CA -0.580 55.217 56.100 -0.506 0.000 0.859 203 R CB 0.393 30.295 30.300 -0.664 0.000 1.148 203 R HN 0.292 nan 8.270 nan 0.000 0.482 204 D N 3.073 123.323 120.400 -0.250 0.000 2.192 204 D HA 0.221 4.859 4.640 -0.003 0.000 0.246 204 D C -0.739 175.483 176.300 -0.130 0.000 1.042 204 D CA -0.096 53.816 54.000 -0.146 0.000 0.847 204 D CB 2.045 42.787 40.800 -0.098 0.000 1.186 204 D HN 0.501 nan 8.370 nan 0.000 0.461 205 E N 1.883 122.034 120.200 -0.081 0.000 2.278 205 E HA 0.497 4.845 4.350 -0.003 0.000 0.272 205 E C -1.598 174.986 176.600 -0.026 0.000 0.890 205 E CA -0.655 55.712 56.400 -0.055 0.000 0.770 205 E CB 2.101 31.790 29.700 -0.018 0.000 1.212 205 E HN 0.416 nan 8.360 nan 0.000 0.415 206 I N 3.112 123.660 120.570 -0.037 0.000 2.498 206 I HA 0.505 4.673 4.170 -0.003 0.000 0.290 206 I C -1.510 174.589 176.117 -0.029 0.000 1.032 206 I CA -0.178 61.111 61.300 -0.018 0.000 1.073 206 I CB 2.049 40.034 38.000 -0.026 0.000 1.251 206 I HN 0.459 nan 8.210 nan 0.000 0.426 207 T N 7.727 122.282 114.554 0.002 0.000 2.921 207 T HA 0.509 4.857 4.350 -0.003 0.000 0.297 207 T C -1.211 173.479 174.700 -0.016 0.000 1.013 207 T CA -0.419 61.675 62.100 -0.010 0.000 0.990 207 T CB 1.712 70.610 68.868 0.051 0.000 1.023 207 T HN 0.421 nan 8.240 nan 0.000 0.447 208 L N 2.478 123.657 121.223 -0.073 0.000 2.362 208 L HA 0.900 5.238 4.340 -0.003 0.000 0.275 208 L C -0.133 176.601 176.870 -0.227 0.000 0.998 208 L CA 0.056 54.829 54.840 -0.112 0.000 0.820 208 L CB 1.500 43.504 42.059 -0.092 0.000 1.270 208 L HN 0.858 nan 8.230 nan 0.000 0.415 209 G N 3.026 111.592 108.800 -0.390 0.000 2.620 209 G HA2 0.877 4.835 3.960 -0.003 0.000 0.301 209 G HA3 0.877 4.835 3.960 -0.003 0.000 0.301 209 G C -1.952 172.293 174.900 -1.092 0.000 1.347 209 G CA -0.149 44.428 45.100 -0.871 0.000 0.971 209 G HN 0.986 nan 8.290 nan 0.000 0.488 210 A N 0.411 122.673 122.820 -0.931 0.000 2.594 210 A HA 0.949 5.267 4.320 -0.003 0.000 0.295 210 A C -0.313 177.240 177.584 -0.051 0.000 1.071 210 A CA -0.006 51.791 52.037 -0.401 0.000 0.685 210 A CB 1.667 20.573 19.000 -0.157 0.000 1.285 210 A HN 2.190 nan 8.150 nan 0.000 0.405 211 S N -0.006 115.798 115.700 0.173 0.000 2.570 211 S HA 0.773 5.241 4.470 -0.003 0.000 0.270 211 S C -1.416 173.260 174.600 0.127 0.000 1.149 211 S CA -0.616 57.693 58.200 0.181 0.000 0.837 211 S CB 1.416 64.747 63.200 0.218 0.000 1.124 211 S HN 1.590 nan 8.310 nan 0.000 0.465 212 Y N 1.599 121.855 120.300 -0.074 0.000 2.386 212 Y HA 0.555 5.103 4.550 -0.003 0.000 0.334 212 Y C -0.999 174.696 175.900 -0.343 0.000 1.002 212 Y CA -0.586 57.348 58.100 -0.276 0.000 1.068 212 Y CB 1.708 39.887 38.460 -0.469 0.000 1.203 212 Y HN 0.871 nan 8.280 nan 0.000 0.443 213 N N 5.550 123.772 118.700 -0.797 0.000 2.500 213 N HA 0.143 4.881 4.740 -0.003 0.000 0.236 213 N C -0.316 174.876 175.510 -0.531 0.000 1.022 213 N CA -0.072 52.696 53.050 -0.470 0.000 0.935 213 N CB 0.128 38.412 38.487 -0.338 0.000 1.147 213 N HN 0.673 nan 8.380 nan 0.000 0.512 214 F N 1.747 121.695 119.950 -0.004 0.000 2.802 214 F HA 0.172 4.698 4.527 -0.003 0.000 0.300 214 F C 2.110 177.928 175.800 0.030 0.000 1.168 214 F CA 0.649 58.720 58.000 0.118 0.000 1.433 214 F CB -0.039 39.065 39.000 0.172 0.000 1.115 214 F HN 0.671 nan 8.300 nan 0.000 0.582 215 G N 0.547 109.413 108.800 0.110 0.000 3.909 215 G HA2 -0.420 3.538 3.960 -0.003 0.000 0.218 215 G HA3 -0.420 3.538 3.960 -0.003 0.000 0.218 215 G C 1.288 176.234 174.900 0.076 0.000 1.404 215 G CA 0.635 45.771 45.100 0.060 0.000 0.905 215 G HN 0.456 nan 8.290 nan 0.000 0.589 216 V N -1.134 118.846 119.914 0.110 0.000 2.759 216 V HA 0.548 4.666 4.120 -0.003 0.000 0.256 216 V C 1.098 177.241 176.094 0.082 0.000 1.080 216 V CA 1.896 64.243 62.300 0.077 0.000 1.101 216 V CB -0.754 31.104 31.823 0.059 0.000 0.698 216 V HN 2.430 nan 8.190 nan 0.000 0.477 217 A N -0.733 122.172 122.820 0.141 0.000 2.586 217 A HA 0.705 5.023 4.320 -0.003 0.000 0.291 217 A C -0.941 176.796 177.584 0.256 0.000 1.062 217 A CA -0.699 51.425 52.037 0.145 0.000 0.666 217 A CB 1.461 20.522 19.000 0.103 0.000 1.281 217 A HN 0.282 nan 8.150 nan 0.000 0.421 218 K N 0.645 121.158 120.400 0.187 0.000 2.378 218 K HA 0.695 5.013 4.320 -0.003 0.000 0.252 218 K C -1.904 174.820 176.600 0.206 0.000 0.931 218 K CA -0.657 55.739 56.287 0.181 0.000 0.794 218 K CB 1.669 34.195 32.500 0.043 0.000 1.181 218 K HN 0.671 nan 8.250 nan 0.000 0.425 219 L N 2.282 123.667 121.223 0.270 0.000 2.329 219 L HA 0.575 4.913 4.340 -0.003 0.000 0.279 219 L C -1.059 175.913 176.870 0.170 0.000 1.014 219 L CA 0.240 55.221 54.840 0.236 0.000 0.814 219 L CB 1.813 44.073 42.059 0.334 0.000 1.257 219 L HN 0.651 nan 8.230 nan 0.000 0.424 220 S N 2.339 118.124 115.700 0.142 0.000 2.556 220 S HA 0.956 5.424 4.470 -0.003 0.000 0.271 220 S C -0.791 173.868 174.600 0.099 0.000 1.135 220 S CA 0.029 58.311 58.200 0.137 0.000 0.858 220 S CB 1.550 64.839 63.200 0.149 0.000 1.114 220 S HN 1.107 nan 8.310 nan 0.000 0.468 221 G N 1.616 110.439 108.800 0.039 0.000 2.677 221 G HA2 0.692 4.650 3.960 -0.003 0.000 0.291 221 G HA3 0.692 4.650 3.960 -0.003 0.000 0.291 221 G C -2.268 172.537 174.900 -0.157 0.000 1.435 221 G CA -0.534 44.552 45.100 -0.024 0.000 0.826 221 G HN 0.748 nan 8.290 nan 0.000 0.491 222 L N 0.026 121.126 121.223 -0.206 0.000 2.422 222 L HA 0.649 4.987 4.340 -0.003 0.000 0.264 222 L C -0.883 175.844 176.870 -0.238 0.000 0.984 222 L CA -0.751 53.882 54.840 -0.345 0.000 0.819 222 L CB 2.585 44.201 42.059 -0.739 0.000 1.330 222 L HN 0.318 nan 8.230 nan 0.000 0.410 223 L N 2.819 123.924 121.223 -0.197 0.000 2.410 223 L HA 0.629 4.967 4.340 -0.003 0.000 0.270 223 L C -0.899 175.882 176.870 -0.147 0.000 0.983 223 L CA -0.378 54.361 54.840 -0.169 0.000 0.822 223 L CB 2.180 44.161 42.059 -0.130 0.000 1.285 223 L HN 0.583 nan 8.230 nan 0.000 0.409 224 Q N 2.763 122.473 119.800 -0.150 0.000 2.345 224 Q HA 0.387 4.725 4.340 -0.003 0.000 0.275 224 Q C -1.737 174.157 176.000 -0.175 0.000 1.063 224 Q CA -0.653 55.088 55.803 -0.103 0.000 0.819 224 Q CB 3.125 31.876 28.738 0.021 0.000 1.356 224 Q HN 0.615 nan 8.270 nan 0.000 0.418 225 Q N 1.887 121.599 119.800 -0.147 0.000 2.331 225 Q HA 0.495 4.833 4.340 -0.003 0.000 0.267 225 Q C -1.528 174.399 176.000 -0.121 0.000 1.006 225 Q CA -0.361 55.350 55.803 -0.152 0.000 0.818 225 Q CB 1.998 30.662 28.738 -0.124 0.000 1.276 225 Q HN 0.616 nan 8.270 nan 0.000 0.450 226 T N 4.258 118.731 114.554 -0.135 0.000 2.792 226 T HA 0.415 4.763 4.350 -0.003 0.000 0.280 226 T C -1.064 173.605 174.700 -0.052 0.000 0.990 226 T CA -0.607 61.444 62.100 -0.082 0.000 0.960 226 T CB 1.108 69.988 68.868 0.019 0.000 0.939 226 T HN 0.432 nan 8.240 nan 0.000 0.439 227 K N 3.046 123.409 120.400 -0.062 0.000 2.463 227 K HA 0.481 4.799 4.320 -0.003 0.000 0.255 227 K C -1.512 175.083 176.600 -0.009 0.000 0.942 227 K CA -0.698 55.594 56.287 0.008 0.000 0.814 227 K CB 0.840 33.328 32.500 -0.020 0.000 1.122 227 K HN 0.393 nan 8.250 nan 0.000 0.425 228 F N 3.694 123.652 119.950 0.014 0.000 2.350 228 F HA 0.293 4.818 4.527 -0.003 0.000 0.365 228 F C 0.437 176.245 175.800 0.014 0.000 1.122 228 F CA -0.383 57.633 58.000 0.026 0.000 1.139 228 F CB 1.111 40.138 39.000 0.045 0.000 1.220 228 F HN 0.275 nan 8.300 nan 0.000 0.499 229 K N 5.021 125.503 120.400 0.136 0.000 2.316 229 K HA 0.358 4.676 4.320 -0.003 0.000 0.267 229 K C -0.179 176.468 176.600 0.079 0.000 1.025 229 K CA -0.758 55.578 56.287 0.081 0.000 0.896 229 K CB 0.750 33.271 32.500 0.034 0.000 1.124 229 K HN 0.620 nan 8.250 nan 0.000 0.451 230 R N 3.348 123.894 120.500 0.077 0.000 2.389 230 R HA 0.009 4.347 4.340 -0.003 0.000 0.295 230 R C 0.003 176.328 176.300 0.042 0.000 1.075 230 R CA -0.182 55.956 56.100 0.063 0.000 1.005 230 R CB 0.668 31.002 30.300 0.056 0.000 0.987 230 R HN 0.694 nan 8.270 nan 0.000 0.452 231 D N 4.031 124.454 120.400 0.038 0.000 2.133 231 D HA -0.222 4.416 4.640 -0.003 0.000 0.195 231 D C 1.514 177.827 176.300 0.023 0.000 0.997 231 D CA 1.904 55.920 54.000 0.027 0.000 0.840 231 D CB -0.202 40.613 40.800 0.026 0.000 0.947 231 D HN 0.746 nan 8.370 nan 0.000 0.452 232 I N -2.991 117.593 120.570 0.023 0.000 3.444 232 I HA 0.272 4.441 4.170 -0.003 0.000 0.287 232 I C 0.825 176.952 176.117 0.017 0.000 1.302 232 I CA 0.395 61.706 61.300 0.018 0.000 1.368 232 I CB -0.258 37.753 38.000 0.017 0.000 1.048 232 I HN -0.009 nan 8.210 nan 0.000 0.487 233 G N -0.172 108.641 108.800 0.021 0.000 2.465 233 G HA2 0.429 4.387 3.960 -0.003 0.000 0.681 233 G HA3 0.429 4.387 3.960 -0.003 0.000 0.681 233 G C -0.287 174.627 174.900 0.023 0.000 1.340 233 G CA -0.397 44.715 45.100 0.019 0.000 0.884 233 G HN 1.381 nan 8.290 nan 0.000 0.650 234 G N 0.525 109.338 108.800 0.023 0.000 2.650 234 G HA2 0.569 4.527 3.960 -0.003 0.000 0.686 234 G HA3 0.569 4.527 3.960 -0.003 0.000 0.686 234 G C -0.763 174.160 174.900 0.038 0.000 1.205 234 G CA 0.606 45.721 45.100 0.025 0.000 0.781 234 G HN 2.702 nan 8.290 nan 0.000 0.648 235 D N -0.334 120.090 120.400 0.039 0.000 2.717 235 D HA 0.502 5.140 4.640 -0.003 0.000 0.223 235 D C -0.933 175.400 176.300 0.055 0.000 1.240 235 D CA -0.792 53.244 54.000 0.060 0.000 0.801 235 D CB 1.837 42.667 40.800 0.050 0.000 1.556 235 D HN 0.634 nan 8.370 nan 0.000 0.462 236 I N 1.139 121.765 120.570 0.094 0.000 2.359 236 I HA 0.261 4.429 4.170 -0.003 0.000 0.284 236 I C -0.089 176.088 176.117 0.099 0.000 1.018 236 I CA -0.586 60.755 61.300 0.068 0.000 1.173 236 I CB 1.505 39.521 38.000 0.026 0.000 1.326 236 I HN 0.169 nan 8.210 nan 0.000 0.462 237 K N 4.826 125.233 120.400 0.012 0.000 2.292 237 K HA 0.652 4.971 4.320 -0.003 0.000 0.257 237 K C -1.092 175.414 176.600 -0.157 0.000 0.940 237 K CA -0.326 55.936 56.287 -0.042 0.000 0.811 237 K CB 1.687 34.163 32.500 -0.039 0.000 1.120 237 K HN 0.456 nan 8.250 nan 0.000 0.428 238 T N 3.048 117.431 114.554 -0.286 0.000 2.879 238 T HA 0.359 4.707 4.350 -0.003 0.000 0.290 238 T C -1.173 173.282 174.700 -0.408 0.000 0.993 238 T CA -0.972 60.818 62.100 -0.517 0.000 0.975 238 T CB 0.930 69.058 68.868 -1.233 0.000 0.981 238 T HN 0.507 nan 8.240 nan 0.000 0.439 239 N N 1.808 120.323 118.700 -0.309 0.000 2.408 239 N HA 0.556 5.294 4.740 -0.003 0.000 0.280 239 N C -0.914 174.411 175.510 -0.307 0.000 1.002 239 N CA -0.472 52.396 53.050 -0.304 0.000 0.907 239 N CB 1.767 40.136 38.487 -0.196 0.000 1.161 239 N HN 0.442 nan 8.380 nan 0.000 0.488 240 S N 1.738 117.226 115.700 -0.354 0.000 2.500 240 S HA 0.600 5.069 4.470 -0.003 0.000 0.301 240 S C -1.206 173.289 174.600 -0.176 0.000 1.092 240 S CA -0.581 57.556 58.200 -0.104 0.000 1.030 240 S CB 0.794 64.095 63.200 0.169 0.000 1.031 240 S HN 0.354 nan 8.310 nan 0.000 0.483 241 Y N 1.730 122.042 120.300 0.020 0.000 2.442 241 Y HA 0.716 5.264 4.550 -0.003 0.000 0.344 241 Y C -0.039 175.883 175.900 0.037 0.000 0.976 241 Y CA -0.969 57.146 58.100 0.026 0.000 1.040 241 Y CB 1.636 40.080 38.460 -0.027 0.000 1.228 241 Y HN 0.428 nan 8.280 nan 0.000 0.451 242 M N 4.309 124.014 119.600 0.175 0.000 2.421 242 M HA 0.568 5.046 4.480 -0.003 0.000 0.287 242 M C -2.586 173.794 176.300 0.134 0.000 1.183 242 M CA -0.803 54.585 55.300 0.147 0.000 0.916 242 M CB 2.476 35.149 32.600 0.121 0.000 1.701 242 M HN 0.775 nan 8.290 nan 0.000 0.470 243 L N 3.336 124.682 121.223 0.205 0.000 2.431 243 L HA 0.978 5.316 4.340 -0.003 0.000 0.266 243 L C -0.849 176.146 176.870 0.208 0.000 0.978 243 L CA 0.163 55.112 54.840 0.182 0.000 0.822 243 L CB 2.220 44.386 42.059 0.179 0.000 1.310 243 L HN 0.811 nan 8.230 nan 0.000 0.409 244 G N 2.551 111.455 108.800 0.173 0.000 2.672 244 G HA2 0.880 4.838 3.960 -0.003 0.000 0.292 244 G HA3 0.880 4.838 3.960 -0.003 0.000 0.292 244 G C -2.069 172.917 174.900 0.144 0.000 1.375 244 G CA -0.203 45.006 45.100 0.182 0.000 0.890 244 G HN 0.935 nan 8.290 nan 0.000 0.476 245 A N -0.043 122.855 122.820 0.131 0.000 2.515 245 A HA 0.928 5.246 4.320 -0.003 0.000 0.298 245 A C -0.143 177.481 177.584 0.066 0.000 1.059 245 A CA -0.014 52.086 52.037 0.105 0.000 0.698 245 A CB 1.774 20.837 19.000 0.106 0.000 1.289 245 A HN 2.050 nan 8.150 nan 0.000 0.404 246 S N 0.087 115.814 115.700 0.045 0.000 2.599 246 S HA 0.949 5.417 4.470 -0.003 0.000 0.287 246 S C -0.532 174.083 174.600 0.026 0.000 1.105 246 S CA -0.132 58.071 58.200 0.005 0.000 0.899 246 S CB 1.913 65.077 63.200 -0.060 0.000 1.100 246 S HN 2.404 nan 8.310 nan 0.000 0.482 247 A N 1.655 124.485 122.820 0.016 0.000 2.547 247 A HA 0.843 5.161 4.320 -0.003 0.000 0.297 247 A C -3.249 174.341 177.584 0.010 0.000 1.056 247 A CA -1.696 50.358 52.037 0.027 0.000 0.688 247 A CB 1.168 20.196 19.000 0.048 0.000 1.282 247 A HN 0.632 nan 8.150 nan 0.000 0.400 248 P HA 0.351 nan 4.420 nan 0.000 0.271 248 P C -0.651 176.671 177.300 0.037 0.000 1.216 248 P CA 0.049 63.148 63.100 -0.000 0.000 0.776 248 P CB 0.999 32.697 31.700 -0.003 0.000 0.881 249 V N 2.349 122.297 119.914 0.058 0.000 2.482 249 V HA 0.489 4.607 4.120 -0.003 0.000 0.295 249 V C 1.054 177.221 176.094 0.121 0.000 1.026 249 V CA 0.109 62.481 62.300 0.119 0.000 0.856 249 V CB 0.812 32.776 31.823 0.235 0.000 1.001 249 V HN 0.913 nan 8.190 nan 0.000 0.424 250 G N 3.702 112.558 108.800 0.093 0.000 2.283 250 G HA2 0.068 4.027 3.960 -0.003 0.000 0.280 250 G HA3 0.068 4.027 3.960 -0.003 0.000 0.280 250 G C 0.798 175.741 174.900 0.073 0.000 1.029 250 G CA 0.452 45.605 45.100 0.087 0.000 0.840 250 G HN 2.316 nan 8.290 nan 0.000 0.505 251 G N -2.889 105.940 108.800 0.048 0.000 3.344 251 G HA2 0.157 4.115 3.960 -0.003 0.000 0.677 251 G HA3 0.157 4.115 3.960 -0.003 0.000 0.677 251 G C 0.997 175.917 174.900 0.033 0.000 1.155 251 G CA 0.691 45.808 45.100 0.028 0.000 1.137 251 G HN 1.894 nan 8.290 nan 0.000 0.571 252 V N 0.718 120.627 119.914 -0.009 0.000 0.397 252 V HA -0.234 3.884 4.120 -0.003 0.000 0.085 252 V C 1.995 178.065 176.094 -0.041 0.000 2.807 252 V CA 2.865 65.135 62.300 -0.050 0.000 3.837 252 V CB -1.414 30.380 31.823 -0.047 0.000 1.112 252 V HN 2.569 nan 8.190 nan 0.000 1.157 253 G N -0.764 108.055 108.800 0.032 0.000 2.471 253 G HA2 0.677 4.635 3.960 -0.003 0.000 0.332 253 G HA3 0.677 4.635 3.960 -0.003 0.000 0.332 253 G C -0.938 173.848 174.900 -0.190 0.000 1.176 253 G CA 0.412 45.476 45.100 -0.060 0.000 0.949 253 G HN 0.476 nan 8.290 nan 0.000 0.488 254 E N -0.395 119.524 120.200 -0.468 0.000 2.321 254 E HA 0.412 4.760 4.350 -0.003 0.000 0.281 254 E C -1.880 174.525 176.600 -0.324 0.000 0.910 254 E CA -0.657 55.572 56.400 -0.285 0.000 0.770 254 E CB 2.874 32.443 29.700 -0.220 0.000 1.225 254 E HN 0.408 nan 8.360 nan 0.000 0.417 255 V N 3.901 123.790 119.914 -0.040 0.000 2.581 255 V HA 0.639 4.757 4.120 -0.003 0.000 0.303 255 V C -1.245 174.869 176.094 0.034 0.000 1.041 255 V CA -0.249 62.114 62.300 0.106 0.000 0.907 255 V CB 1.598 33.569 31.823 0.248 0.000 0.994 255 V HN 0.672 nan 8.190 nan 0.000 0.442 256 K N 6.057 126.487 120.400 0.050 0.000 2.464 256 K HA 0.662 4.981 4.320 -0.003 0.000 0.253 256 K C -1.647 175.056 176.600 0.171 0.000 0.933 256 K CA -0.600 55.674 56.287 -0.021 0.000 0.801 256 K CB 2.485 34.758 32.500 -0.379 0.000 1.271 256 K HN 0.550 nan 8.250 nan 0.000 0.430 257 L N 2.339 123.682 121.223 0.201 0.000 2.470 257 L HA 0.406 4.745 4.340 -0.003 0.000 0.268 257 L C -1.728 175.340 176.870 0.329 0.000 0.964 257 L CA -0.418 54.598 54.840 0.293 0.000 0.839 257 L CB 2.232 44.414 42.059 0.204 0.000 1.276 257 L HN 0.772 nan 8.230 nan 0.000 0.403 258 Q N 2.753 122.802 119.800 0.415 0.000 2.331 258 Q HA 0.389 4.727 4.340 -0.003 0.000 0.272 258 Q C -2.135 174.070 176.000 0.342 0.000 1.062 258 Q CA -0.606 55.427 55.803 0.383 0.000 0.806 258 Q CB 3.113 32.151 28.738 0.500 0.000 1.312 258 Q HN 0.554 nan 8.270 nan 0.000 0.431 259 Y N 1.772 122.187 120.300 0.192 0.000 2.409 259 Y HA 0.805 5.353 4.550 -0.003 0.000 0.343 259 Y C -1.562 174.427 175.900 0.148 0.000 0.973 259 Y CA -0.490 57.707 58.100 0.162 0.000 1.064 259 Y CB 1.725 40.264 38.460 0.133 0.000 1.207 259 Y HN 0.686 nan 8.280 nan 0.000 0.452 260 A N 6.392 128.807 122.820 -0.674 0.000 2.498 260 A HA 0.766 5.084 4.320 -0.003 0.000 0.298 260 A C -2.451 174.586 177.584 -0.912 0.000 1.075 260 A CA -0.823 50.876 52.037 -0.563 0.000 0.714 260 A CB 1.964 20.844 19.000 -0.201 0.000 1.299 260 A HN 0.758 nan 8.150 nan 0.000 0.407 261 L N 1.429 122.195 121.223 -0.762 0.000 2.436 261 L HA 0.677 5.015 4.340 -0.003 0.000 0.268 261 L C -2.182 174.265 176.870 -0.705 0.000 0.974 261 L CA -0.382 54.065 54.840 -0.656 0.000 0.826 261 L CB 1.566 43.404 42.059 -0.369 0.000 1.291 261 L HN 0.771 nan 8.230 nan 0.000 0.406 262 Y N 2.887 123.135 120.300 -0.086 0.000 2.345 262 Y HA 0.352 4.901 4.550 -0.003 0.000 0.331 262 Y C -0.152 175.669 175.900 -0.132 0.000 0.959 262 Y CA -0.996 57.056 58.100 -0.081 0.000 1.204 262 Y CB 1.307 39.777 38.460 0.017 0.000 1.135 262 Y HN 0.482 nan 8.280 nan 0.000 0.477 263 D N 3.450 123.832 120.400 -0.030 0.000 2.454 263 D HA 0.198 4.837 4.640 -0.003 0.000 0.225 263 D C -0.902 175.319 176.300 -0.132 0.000 1.081 263 D CA -0.482 53.492 54.000 -0.043 0.000 0.864 263 D CB 0.683 41.510 40.800 0.045 0.000 1.040 263 D HN 0.569 nan 8.370 nan 0.000 0.517 264 Q N 3.738 123.469 119.800 -0.114 0.000 2.503 264 Q HA 0.170 4.508 4.340 -0.003 0.000 0.227 264 Q C 0.961 176.917 176.000 -0.074 0.000 1.109 264 Q CA -0.628 55.088 55.803 -0.144 0.000 0.922 264 Q CB 1.416 30.119 28.738 -0.059 0.000 1.249 264 Q HN 0.122 nan 8.270 nan 0.000 0.530 265 K N 1.152 121.501 120.400 -0.084 0.000 2.148 265 K HA -0.098 4.220 4.320 -0.003 0.000 0.204 265 K C 1.637 178.222 176.600 -0.024 0.000 1.050 265 K CA 1.029 57.290 56.287 -0.043 0.000 0.942 265 K CB -0.165 32.309 32.500 -0.043 0.000 0.724 265 K HN 0.550 nan 8.250 nan 0.000 0.446 266 A N 1.501 124.307 122.820 -0.025 0.000 2.015 266 A HA -0.072 4.246 4.320 -0.003 0.000 0.219 266 A C 1.894 179.477 177.584 -0.003 0.000 1.163 266 A CA 1.142 53.174 52.037 -0.009 0.000 0.646 266 A CB -0.534 18.462 19.000 -0.006 0.000 0.806 266 A HN 0.431 nan 8.150 nan 0.000 0.448 267 I N -5.115 115.455 120.570 -0.001 0.000 3.974 267 I HA 0.292 4.461 4.170 -0.003 0.000 0.334 267 I C 0.241 176.363 176.117 0.009 0.000 1.437 267 I CA 0.285 61.589 61.300 0.007 0.000 1.113 267 I CB 0.087 38.097 38.000 0.016 0.000 1.063 267 I HN 0.072 nan 8.210 nan 0.000 0.400 268 D N 2.095 122.497 120.400 0.003 0.000 2.692 268 D HA -0.198 4.440 4.640 -0.003 0.000 0.233 268 D C -0.682 175.627 176.300 0.014 0.000 1.172 268 D CA 0.890 54.894 54.000 0.006 0.000 0.636 268 D CB -0.802 40.003 40.800 0.009 0.000 1.028 268 D HN 0.575 nan 8.370 nan 0.000 0.419 269 S N 0.224 115.933 115.700 0.014 0.000 2.549 269 S HA 0.603 5.071 4.470 -0.003 0.000 0.280 269 S C -0.267 174.348 174.600 0.024 0.000 1.109 269 S CA -1.069 57.148 58.200 0.028 0.000 0.905 269 S CB 2.169 65.390 63.200 0.036 0.000 1.081 269 S HN 0.212 nan 8.310 nan 0.000 0.477 270 K N 1.067 121.489 120.400 0.037 0.000 2.156 270 K HA 0.845 5.164 4.320 -0.003 0.000 0.250 270 K C -0.739 175.887 176.600 0.043 0.000 0.955 270 K CA -0.748 55.541 56.287 0.004 0.000 0.855 270 K CB 1.824 34.305 32.500 -0.032 0.000 1.101 270 K HN 0.657 nan 8.250 nan 0.000 0.434 271 A N 2.076 124.903 122.820 0.011 0.000 2.401 271 A HA 0.544 4.862 4.320 -0.003 0.000 0.310 271 A C -1.333 176.209 177.584 -0.070 0.000 1.075 271 A CA -0.731 51.356 52.037 0.083 0.000 0.746 271 A CB 0.851 19.951 19.000 0.167 0.000 1.277 271 A HN 0.747 nan 8.150 nan 0.000 0.425 272 H N 0.722 119.814 119.070 0.036 0.000 2.572 272 H HA 0.549 5.104 4.556 -0.003 0.000 0.359 272 H C -1.029 174.274 175.328 -0.041 0.000 1.134 272 H CA -0.415 55.605 56.048 -0.047 0.000 1.187 272 H CB 2.168 31.983 29.762 0.088 0.000 1.597 272 H HN 0.765 nan 8.280 nan 0.000 0.524 273 Q N 2.468 122.247 119.800 -0.035 0.000 2.359 273 Q HA 0.517 4.855 4.340 -0.003 0.000 0.274 273 Q C -1.612 174.440 176.000 0.087 0.000 1.074 273 Q CA -0.736 55.095 55.803 0.046 0.000 0.810 273 Q CB 2.208 30.999 28.738 0.087 0.000 1.342 273 Q HN 0.596 nan 8.270 nan 0.000 0.427 274 I N 2.174 122.878 120.570 0.223 0.000 2.499 274 I HA 0.440 4.608 4.170 -0.003 0.000 0.288 274 I C -0.933 175.309 176.117 0.208 0.000 1.048 274 I CA -0.572 60.898 61.300 0.282 0.000 1.062 274 I CB 2.531 40.745 38.000 0.357 0.000 1.238 274 I HN 0.509 nan 8.210 nan 0.000 0.426 275 T N 6.403 121.060 114.554 0.171 0.000 2.881 275 T HA 0.551 4.900 4.350 -0.003 0.000 0.290 275 T C -0.935 173.908 174.700 0.238 0.000 1.000 275 T CA -0.447 61.702 62.100 0.083 0.000 0.978 275 T CB 2.007 70.724 68.868 -0.253 0.000 0.997 275 T HN 0.270 nan 8.240 nan 0.000 0.443 276 L N 2.735 124.108 121.223 0.250 0.000 2.329 276 L HA 0.890 5.228 4.340 -0.003 0.000 0.279 276 L C -0.019 177.097 176.870 0.410 0.000 1.014 276 L CA 0.089 55.125 54.840 0.326 0.000 0.814 276 L CB 1.274 43.467 42.059 0.225 0.000 1.257 276 L HN 0.805 nan 8.230 nan 0.000 0.424 277 G N 2.817 111.912 108.800 0.490 0.000 2.571 277 G HA2 0.513 4.471 3.960 -0.003 0.000 0.304 277 G HA3 0.513 4.471 3.960 -0.003 0.000 0.304 277 G C -2.409 172.703 174.900 0.354 0.000 1.314 277 G CA -0.373 45.016 45.100 0.482 0.000 0.975 277 G HN 0.517 nan 8.290 nan 0.000 0.485 278 Y N 1.020 121.445 120.300 0.209 0.000 2.442 278 Y HA 0.627 5.175 4.550 -0.003 0.000 0.344 278 Y C -0.910 175.104 175.900 0.190 0.000 0.976 278 Y CA -0.811 57.383 58.100 0.157 0.000 1.040 278 Y CB 2.480 41.020 38.460 0.133 0.000 1.228 278 Y HN 0.459 nan 8.280 nan 0.000 0.451 279 V N 5.718 125.406 119.914 -0.377 0.000 2.487 279 V HA 0.276 4.394 4.120 -0.003 0.000 0.298 279 V C -0.937 174.999 176.094 -0.265 0.000 1.028 279 V CA -0.757 61.455 62.300 -0.147 0.000 0.860 279 V CB 1.519 33.273 31.823 -0.115 0.000 0.991 279 V HN 0.811 nan 8.190 nan 0.000 0.427 280 H N 4.403 123.449 119.070 -0.042 0.000 2.685 280 H HA 0.429 4.984 4.556 -0.003 0.000 0.307 280 H C -0.534 174.824 175.328 0.049 0.000 1.017 280 H CA -0.615 55.458 56.048 0.042 0.000 1.237 280 H CB 0.949 30.840 29.762 0.216 0.000 1.409 280 H HN 0.753 nan 8.280 nan 0.000 0.488 281 N N 5.886 124.394 118.700 -0.321 0.000 2.411 281 N HA 0.077 4.815 4.740 -0.003 0.000 0.259 281 N C 1.234 176.533 175.510 -0.352 0.000 1.103 281 N CA -0.315 52.588 53.050 -0.245 0.000 0.954 281 N CB 1.637 40.034 38.487 -0.150 0.000 1.085 281 N HN 0.523 nan 8.380 nan 0.000 0.485 282 L N 0.634 121.749 121.223 -0.180 0.000 2.270 282 L HA 0.067 4.405 4.340 -0.003 0.000 0.210 282 L C 0.755 177.597 176.870 -0.047 0.000 1.104 282 L CA 0.467 55.249 54.840 -0.096 0.000 0.804 282 L CB -0.325 41.738 42.059 0.007 0.000 0.937 282 L HN 0.639 nan 8.230 nan 0.000 0.450 283 S N -2.675 113.007 115.700 -0.030 0.000 2.672 283 S HA 0.287 4.755 4.470 -0.003 0.000 0.271 283 S C 0.190 174.777 174.600 -0.020 0.000 1.171 283 S CA -0.929 57.264 58.200 -0.012 0.000 0.817 283 S CB 1.572 64.787 63.200 0.025 0.000 1.150 283 S HN -0.089 nan 8.310 nan 0.000 0.478 284 K N 0.294 120.682 120.400 -0.020 0.000 2.147 284 K HA 0.023 4.341 4.320 -0.003 0.000 0.205 284 K C 1.949 178.531 176.600 -0.030 0.000 1.049 284 K CA 1.179 57.446 56.287 -0.033 0.000 0.936 284 K CB -0.189 32.289 32.500 -0.036 0.000 0.722 284 K HN 0.445 nan 8.250 nan 0.000 0.446 285 R N -0.195 120.301 120.500 -0.007 0.000 2.223 285 R HA 0.062 4.400 4.340 -0.003 0.000 0.198 285 R C 0.179 176.500 176.300 0.035 0.000 0.984 285 R CA 0.584 56.668 56.100 -0.026 0.000 1.018 285 R CB 0.632 30.906 30.300 -0.043 0.000 0.945 285 R HN -0.056 nan 8.270 nan 0.000 0.479 286 T N 0.514 115.131 114.554 0.104 0.000 2.841 286 T HA 0.657 5.005 4.350 -0.003 0.000 0.285 286 T C -1.105 173.656 174.700 0.101 0.000 0.991 286 T CA -0.608 61.599 62.100 0.179 0.000 0.966 286 T CB 1.922 70.927 68.868 0.228 0.000 0.962 286 T HN 0.149 nan 8.240 nan 0.000 0.438 287 A N 3.175 126.073 122.820 0.129 0.000 2.475 287 A HA 0.836 5.154 4.320 -0.003 0.000 0.301 287 A C -1.525 176.183 177.584 0.206 0.000 1.059 287 A CA -0.674 51.439 52.037 0.125 0.000 0.710 287 A CB 1.020 20.082 19.000 0.104 0.000 1.288 287 A HN 0.593 nan 8.150 nan 0.000 0.408 288 L N 1.821 123.172 121.223 0.213 0.000 2.334 288 L HA 0.732 5.071 4.340 -0.003 0.000 0.275 288 L C -0.331 176.703 176.870 0.274 0.000 1.036 288 L CA -0.369 54.587 54.840 0.194 0.000 0.807 288 L CB 0.767 42.939 42.059 0.188 0.000 1.231 288 L HN 0.776 nan 8.230 nan 0.000 0.438 289 Y N -0.569 119.825 120.300 0.157 0.000 2.597 289 Y HA 0.883 5.432 4.550 -0.003 0.000 0.340 289 Y C -0.316 175.692 175.900 0.179 0.000 1.097 289 Y CA -1.385 56.817 58.100 0.170 0.000 1.037 289 Y CB 1.811 40.350 38.460 0.131 0.000 1.305 289 Y HN 0.630 nan 8.280 nan 0.000 0.463 290 G N 1.224 110.255 108.800 0.384 0.000 2.682 290 G HA2 0.571 4.529 3.960 -0.003 0.000 0.300 290 G HA3 0.571 4.529 3.960 -0.003 0.000 0.300 290 G C -2.233 172.896 174.900 0.382 0.000 1.391 290 G CA -1.324 43.948 45.100 0.288 0.000 0.990 290 G HN 0.795 nan 8.290 nan 0.000 0.501 291 N N -0.172 118.729 118.700 0.334 0.000 2.258 291 N HA 0.618 5.356 4.740 -0.003 0.000 0.299 291 N C -1.522 174.109 175.510 0.203 0.000 1.047 291 N CA -0.672 52.553 53.050 0.293 0.000 0.814 291 N CB 2.953 41.591 38.487 0.251 0.000 1.413 291 N HN 0.407 nan 8.380 nan 0.000 0.478 292 L N 1.957 123.286 121.223 0.177 0.000 2.406 292 L HA 0.848 5.187 4.340 -0.003 0.000 0.272 292 L C -1.438 175.514 176.870 0.138 0.000 0.980 292 L CA -0.420 54.513 54.840 0.154 0.000 0.831 292 L CB 1.314 43.462 42.059 0.147 0.000 1.253 292 L HN 0.681 nan 8.230 nan 0.000 0.406 293 A N 4.154 127.059 122.820 0.141 0.000 2.413 293 A HA 0.841 5.159 4.320 -0.003 0.000 0.307 293 A C -1.824 175.905 177.584 0.243 0.000 1.087 293 A CA -0.433 51.688 52.037 0.140 0.000 0.750 293 A CB 1.279 20.309 19.000 0.049 0.000 1.296 293 A HN 0.641 nan 8.150 nan 0.000 0.423 294 F N 1.986 121.982 119.950 0.077 0.000 2.539 294 F HA 0.633 5.158 4.527 -0.003 0.000 0.328 294 F C -1.547 174.310 175.800 0.095 0.000 1.148 294 F CA -1.120 56.932 58.000 0.087 0.000 0.940 294 F CB 1.814 40.871 39.000 0.094 0.000 1.194 294 F HN 0.455 nan 8.300 nan 0.000 0.438 295 L N 6.816 127.759 121.223 -0.467 0.000 2.319 295 L HA 0.516 4.854 4.340 -0.003 0.000 0.281 295 L C -1.106 175.446 176.870 -0.529 0.000 1.005 295 L CA -0.491 54.153 54.840 -0.327 0.000 0.828 295 L CB 1.318 43.293 42.059 -0.140 0.000 1.227 295 L HN 0.655 nan 8.230 nan 0.000 0.415 296 K N 4.050 124.248 120.400 -0.336 0.000 2.316 296 K HA 0.453 4.771 4.320 -0.003 0.000 0.267 296 K C -0.748 175.852 176.600 0.000 0.000 1.025 296 K CA -0.363 55.799 56.287 -0.209 0.000 0.896 296 K CB 0.487 32.952 32.500 -0.058 0.000 1.124 296 K HN 0.716 nan 8.250 nan 0.000 0.451 297 N N 3.046 121.740 118.700 -0.010 0.000 2.499 297 N HA 0.172 4.910 4.740 -0.003 0.000 0.281 297 N C -1.005 174.545 175.510 0.067 0.000 1.098 297 N CA -0.405 52.672 53.050 0.044 0.000 0.979 297 N CB 0.834 39.334 38.487 0.022 0.000 1.121 297 N HN 0.294 nan 8.380 nan 0.000 0.466 298 K N 1.916 122.371 120.400 0.091 0.000 2.208 298 K HA 0.334 4.652 4.320 -0.003 0.000 0.247 298 K C 0.053 176.689 176.600 0.060 0.000 0.953 298 K CA -0.511 55.826 56.287 0.083 0.000 0.837 298 K CB 1.244 33.813 32.500 0.115 0.000 1.131 298 K HN 0.615 nan 8.250 nan 0.000 0.431 299 D N 0.739 121.168 120.400 0.048 0.000 3.845 299 D HA -0.300 4.338 4.640 -0.003 0.000 0.144 299 D C 0.727 177.046 176.300 0.032 0.000 0.889 299 D CA 2.255 56.278 54.000 0.038 0.000 1.096 299 D CB -0.785 40.038 40.800 0.037 0.000 0.515 299 D HN 0.602 nan 8.370 nan 0.000 0.525 300 A N 0.334 123.172 122.820 0.030 0.000 2.275 300 A HA 0.269 4.587 4.320 -0.003 0.000 0.212 300 A C 1.004 178.607 177.584 0.030 0.000 1.201 300 A CA 1.169 53.222 52.037 0.026 0.000 0.843 300 A CB 0.157 19.170 19.000 0.021 0.000 0.873 300 A HN 0.312 nan 8.150 nan 0.000 0.492 301 S N 0.483 116.206 115.700 0.039 0.000 2.562 301 S HA 0.297 4.765 4.470 -0.003 0.000 0.281 301 S C 1.043 175.663 174.600 0.034 0.000 1.333 301 S CA 0.656 58.885 58.200 0.047 0.000 1.052 301 S CB 0.373 63.612 63.200 0.065 0.000 0.884 301 S HN 0.663 nan 8.310 nan 0.000 0.506 302 T N 2.812 117.382 114.554 0.027 0.000 3.337 302 T HA 0.327 4.675 4.350 -0.003 0.000 0.299 302 T C 0.211 174.906 174.700 -0.007 0.000 0.998 302 T CA -0.471 61.635 62.100 0.010 0.000 0.948 302 T CB -0.563 68.309 68.868 0.006 0.000 1.170 302 T HN 0.471 nan 8.240 nan 0.000 0.508 303 L N 1.875 123.092 121.223 -0.011 0.000 2.485 303 L HA 0.575 4.913 4.340 -0.003 0.000 0.275 303 L C 0.989 177.826 176.870 -0.055 0.000 1.207 303 L CA -0.131 54.675 54.840 -0.057 0.000 0.855 303 L CB 0.313 42.334 42.059 -0.064 0.000 1.114 303 L HN 0.459 nan 8.230 nan 0.000 0.485 304 G N 2.849 111.599 108.800 -0.084 0.000 2.481 304 G HA2 0.609 4.567 3.960 -0.003 0.000 0.315 304 G HA3 0.609 4.567 3.960 -0.003 0.000 0.315 304 G C -0.739 174.110 174.900 -0.084 0.000 1.231 304 G CA -0.864 44.206 45.100 -0.050 0.000 0.968 304 G HN 0.390 nan 8.290 nan 0.000 0.482 305 L N 0.808 122.006 121.223 -0.041 0.000 2.461 305 L HA 0.163 4.501 4.340 -0.003 0.000 0.272 305 L C 0.357 177.192 176.870 -0.058 0.000 1.197 305 L CA -0.298 54.517 54.840 -0.041 0.000 0.836 305 L CB 0.731 42.790 42.059 0.001 0.000 1.105 305 L HN 0.287 nan 8.230 nan 0.000 0.477 306 Q N 2.839 122.602 119.800 -0.062 0.000 2.963 306 Q HA 0.276 4.614 4.340 -0.003 0.000 0.262 306 Q C -0.189 175.801 176.000 -0.016 0.000 1.318 306 Q CA -0.219 55.542 55.803 -0.070 0.000 1.089 306 Q CB 1.154 29.845 28.738 -0.079 0.000 1.424 306 Q HN 0.607 nan 8.270 nan 0.000 0.560 307 A N 2.519 125.342 122.820 0.005 0.000 2.922 307 A HA 0.136 4.454 4.320 -0.003 0.000 0.298 307 A C 0.475 178.091 177.584 0.053 0.000 1.588 307 A CA -0.291 51.781 52.037 0.058 0.000 1.288 307 A CB -0.199 18.858 19.000 0.095 0.000 1.130 307 A HN 0.389 nan 8.150 nan 0.000 0.557 308 K N 1.478 121.913 120.400 0.058 0.000 2.484 308 K HA 0.278 4.597 4.320 -0.003 0.000 0.280 308 K C 1.259 177.921 176.600 0.104 0.000 1.013 308 K CA 1.207 57.537 56.287 0.072 0.000 1.029 308 K CB 0.003 32.561 32.500 0.097 0.000 0.902 308 K HN 1.287 nan 8.250 nan 0.000 0.481 309 G N 1.996 110.851 108.800 0.091 0.000 2.176 309 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.253 309 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.253 309 G C 0.390 175.336 174.900 0.075 0.000 0.979 309 G CA 0.278 45.434 45.100 0.093 0.000 0.641 309 G HN 0.483 nan 8.290 nan 0.000 0.530 310 V N -1.947 118.015 119.914 0.080 0.000 3.134 310 V HA 0.600 4.718 4.120 -0.003 0.000 0.222 310 V C 0.083 176.266 176.094 0.148 0.000 1.247 310 V CA 1.386 63.743 62.300 0.095 0.000 1.281 310 V CB 0.701 32.593 31.823 0.115 0.000 1.169 310 V HN 0.605 nan 8.190 nan 0.000 0.512 311 Y N -0.547 119.746 120.300 -0.012 0.000 2.376 311 Y HA 0.683 5.231 4.550 -0.003 0.000 0.321 311 Y C -0.348 175.533 175.900 -0.032 0.000 1.189 311 Y CA -0.317 57.764 58.100 -0.033 0.000 1.069 311 Y CB 1.781 40.209 38.460 -0.052 0.000 1.292 311 Y HN 0.033 nan 8.280 nan 0.000 0.430 312 A N 3.806 126.214 122.820 -0.687 0.000 2.605 312 A HA 0.588 4.906 4.320 -0.003 0.000 0.292 312 A C 0.579 177.778 177.584 -0.642 0.000 1.055 312 A CA 0.229 51.968 52.037 -0.498 0.000 0.969 312 A CB -0.385 18.465 19.000 -0.251 0.000 1.236 312 A HN 0.976 nan 8.150 nan 0.000 0.534 313 G N -0.445 107.607 108.800 -1.247 0.000 2.535 313 G HA2 0.494 4.452 3.960 -0.003 0.000 0.282 313 G HA3 0.494 4.452 3.960 -0.003 0.000 0.282 313 G C 0.575 175.312 174.900 -0.272 0.000 1.350 313 G CA 0.058 44.747 45.100 -0.685 0.000 1.039 313 G HN 0.634 nan 8.290 nan 0.000 0.509 314 G N -2.040 106.734 108.800 -0.044 0.000 2.563 314 G HA2 0.574 4.532 3.960 -0.003 0.000 0.283 314 G HA3 0.574 4.532 3.960 -0.003 0.000 0.283 314 G C -0.161 174.822 174.900 0.138 0.000 1.309 314 G CA 0.409 45.525 45.100 0.028 0.000 1.022 314 G HN 1.421 nan 8.290 nan 0.000 0.501 315 V N -3.144 116.810 119.914 0.066 0.000 3.155 315 V HA 0.623 4.741 4.120 -0.003 0.000 0.313 315 V C -0.221 175.887 176.094 0.023 0.000 1.162 315 V CA -1.235 61.094 62.300 0.049 0.000 1.048 315 V CB 1.287 33.127 31.823 0.028 0.000 1.092 315 V HN 0.749 nan 8.190 nan 0.000 0.447 316 Q N 1.354 121.161 119.800 0.012 0.000 2.395 316 Q HA 0.510 4.848 4.340 -0.003 0.000 0.271 316 Q C 0.543 176.550 176.000 0.011 0.000 1.026 316 Q CA 0.301 56.110 55.803 0.009 0.000 0.900 316 Q CB 0.809 29.550 28.738 0.005 0.000 1.266 316 Q HN 1.187 nan 8.270 nan 0.000 0.430 317 A N 1.546 124.373 122.820 0.013 0.000 2.567 317 A HA 0.338 4.656 4.320 -0.003 0.000 0.240 317 A C 1.241 178.836 177.584 0.019 0.000 1.053 317 A CA 0.644 52.691 52.037 0.016 0.000 0.755 317 A CB -0.730 18.280 19.000 0.016 0.000 0.978 317 A HN 1.059 nan 8.150 nan 0.000 0.507 318 G N 1.390 110.204 108.800 0.023 0.000 2.155 318 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.257 318 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.257 318 G C 0.042 174.956 174.900 0.022 0.000 0.983 318 G CA 0.506 45.623 45.100 0.028 0.000 0.676 318 G HN 0.846 nan 8.290 nan 0.000 0.528 319 E N 0.419 120.627 120.200 0.012 0.000 2.319 319 E HA 0.536 4.884 4.350 -0.003 0.000 0.268 319 E C 0.035 176.620 176.600 -0.025 0.000 1.050 319 E CA -0.206 56.197 56.400 0.006 0.000 0.878 319 E CB 1.437 31.140 29.700 0.004 0.000 1.066 319 E HN 0.180 nan 8.360 nan 0.000 0.406 320 S N 1.463 117.145 115.700 -0.029 0.000 2.578 320 S HA 0.286 4.754 4.470 -0.003 0.000 0.283 320 S C -0.186 174.360 174.600 -0.091 0.000 1.195 320 S CA -0.601 57.514 58.200 -0.141 0.000 1.050 320 S CB 1.396 64.540 63.200 -0.094 0.000 1.012 320 S HN 0.369 nan 8.310 nan 0.000 0.511 321 Q N 1.227 120.916 119.800 -0.185 0.000 2.347 321 Q HA 0.466 4.805 4.340 -0.003 0.000 0.271 321 Q C -1.535 174.470 176.000 0.009 0.000 1.064 321 Q CA -0.499 55.273 55.803 -0.051 0.000 0.800 321 Q CB 1.681 30.394 28.738 -0.043 0.000 1.304 321 Q HN 0.606 nan 8.270 nan 0.000 0.438 322 T N 1.518 116.160 114.554 0.146 0.000 2.855 322 T HA 0.776 5.124 4.350 -0.003 0.000 0.281 322 T C -0.536 174.269 174.700 0.174 0.000 1.007 322 T CA -0.521 61.730 62.100 0.252 0.000 1.009 322 T CB 1.503 70.573 68.868 0.337 0.000 0.983 322 T HN 0.676 nan 8.240 nan 0.000 0.455 323 G N 0.701 109.614 108.800 0.188 0.000 2.612 323 G HA2 0.675 4.633 3.960 -0.003 0.000 0.298 323 G HA3 0.675 4.633 3.960 -0.003 0.000 0.298 323 G C -1.671 173.357 174.900 0.214 0.000 1.336 323 G CA -0.609 44.598 45.100 0.178 0.000 0.953 323 G HN 0.708 nan 8.290 nan 0.000 0.482 324 V N 0.424 120.487 119.914 0.248 0.000 2.841 324 V HA 0.583 4.701 4.120 -0.003 0.000 0.310 324 V C -0.674 175.540 176.094 0.200 0.000 1.090 324 V CA -0.792 61.635 62.300 0.212 0.000 0.930 324 V CB 1.880 33.822 31.823 0.197 0.000 1.014 324 V HN 0.825 nan 8.190 nan 0.000 0.425 325 Q N 2.218 122.130 119.800 0.187 0.000 2.347 325 Q HA 0.806 5.144 4.340 -0.003 0.000 0.271 325 Q C -1.646 174.429 176.000 0.126 0.000 1.064 325 Q CA -0.718 55.197 55.803 0.187 0.000 0.800 325 Q CB 3.211 32.112 28.738 0.272 0.000 1.304 325 Q HN 0.548 nan 8.270 nan 0.000 0.438 326 V N 1.205 121.126 119.914 0.012 0.000 2.577 326 V HA 0.914 5.032 4.120 -0.003 0.000 0.303 326 V C -0.056 175.848 176.094 -0.317 0.000 1.042 326 V CA -0.400 61.810 62.300 -0.150 0.000 0.872 326 V CB 1.706 33.492 31.823 -0.063 0.000 0.998 326 V HN 0.933 nan 8.190 nan 0.000 0.423 327 G N 3.328 111.663 108.800 -0.775 0.000 2.634 327 G HA2 0.735 4.693 3.960 -0.003 0.000 0.309 327 G HA3 0.735 4.693 3.960 -0.003 0.000 0.309 327 G C -1.995 172.594 174.900 -0.518 0.000 1.299 327 G CA -0.518 44.209 45.100 -0.622 0.000 0.798 327 G HN 0.718 nan 8.290 nan 0.000 0.490 328 I N 0.089 120.617 120.570 -0.071 0.000 2.582 328 I HA 0.715 4.883 4.170 -0.003 0.000 0.292 328 I C -0.598 175.713 176.117 0.323 0.000 1.066 328 I CA -1.158 60.225 61.300 0.138 0.000 1.053 328 I CB 1.918 39.973 38.000 0.092 0.000 1.241 328 I HN 0.486 nan 8.210 nan 0.000 0.421 329 R N 7.126 127.834 120.500 0.345 0.000 2.393 329 R HA 0.376 4.714 4.340 -0.003 0.000 0.315 329 R C -1.775 174.671 176.300 0.243 0.000 0.952 329 R CA -0.488 55.773 56.100 0.267 0.000 0.842 329 R CB 0.998 31.408 30.300 0.185 0.000 1.163 329 R HN 0.790 nan 8.270 nan 0.000 0.450 330 H N 3.131 122.277 119.070 0.126 0.000 2.708 330 H HA 0.461 5.015 4.556 -0.003 0.000 0.320 330 H C -1.444 173.971 175.328 0.146 0.000 0.991 330 H CA -0.350 55.774 56.048 0.127 0.000 1.243 330 H CB 1.711 31.555 29.762 0.138 0.000 1.446 330 H HN 0.768 nan 8.280 nan 0.000 0.502 331 A N 4.979 127.587 122.820 -0.353 0.000 2.304 331 A HA 0.574 4.893 4.320 -0.003 0.000 0.301 331 A C -0.977 176.380 177.584 -0.379 0.000 1.132 331 A CA -0.470 51.384 52.037 -0.304 0.000 0.819 331 A CB 0.281 19.161 19.000 -0.199 0.000 1.094 331 A HN 0.628 nan 8.150 nan 0.000 0.492 332 F N 0.000 119.818 119.950 -0.220 0.000 2.286 332 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 332 F CA 0.000 57.923 58.000 -0.128 0.000 1.383 332 F CB 0.000 38.962 39.000 -0.063 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574