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 3ktd_1_A DATA FIRST_RESID 5 DATA SEQUENCE DISRPVCILG LGLIGGSLLR DLHAANHSVF GYNRSRSGAK SAVDEGFDVS DATA SEQUENCE ADLEATLQRA AAEDALIVLA VPXTAIDSLL DAVHTHAPNN GFTDVVSVKT DATA SEQUENCE AVYDAVKARN XQHRYVGSHP XAGTAXSGWS ASXDGLFKRA VWVVTFDQLF DATA SEQUENCE DGTDINSTWI SIWKDVVQXA LAVGAEVVPS RVGPHDAAAA RVSHLTHILA DATA SEQUENCE ETLAIVGDNG GALSLSLAAG SYRDSTRVAG TDPGLVRAXC ESNAGPLVKA DATA SEQUENCE LDEALAILHE AREGLTAEQP NIEQLADNGY RSRIRYEARS GQXXXXXXXX DATA SEQUENCE XXXXSSRPVL RLHPGTPNWE KQLIHAETLG ARIEVF 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.237 176.300 -0.105 0.000 2.045 5 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 5 D CB 0.000 40.813 40.800 0.023 0.000 0.688 6 I N 1.296 121.746 120.570 -0.200 0.000 2.325 6 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 6 I C 1.463 177.591 176.117 0.019 0.000 1.019 6 I CA -0.384 60.766 61.300 -0.250 0.000 1.302 6 I CB 1.488 39.108 38.000 -0.634 0.000 1.401 6 I HN 0.554 nan 8.210 nan 0.000 0.485 7 S N 5.920 121.624 115.700 0.006 0.000 2.561 7 S HA 0.145 4.615 4.470 -0.000 0.000 0.225 7 S C 0.806 175.456 174.600 0.084 0.000 0.977 7 S CA 0.060 58.291 58.200 0.053 0.000 0.926 7 S CB 0.051 63.261 63.200 0.016 0.000 0.769 7 S HN 0.651 nan 8.310 nan 0.000 0.533 8 R N 1.427 121.984 120.500 0.096 0.000 2.807 8 R HA 0.542 4.882 4.340 -0.000 0.000 0.276 8 R C -3.060 173.360 176.300 0.200 0.000 0.979 8 R CA -2.536 53.635 56.100 0.118 0.000 0.928 8 R CB 1.312 31.656 30.300 0.074 0.000 1.191 8 R HN 0.159 nan 8.270 nan 0.000 0.471 9 P HA 0.055 nan 4.420 nan 0.000 0.275 9 P C -0.453 176.978 177.300 0.218 0.000 1.227 9 P CA -0.205 63.052 63.100 0.262 0.000 0.781 9 P CB 0.868 32.735 31.700 0.278 0.000 0.906 10 V N 3.561 123.585 119.914 0.184 0.000 2.546 10 V HA 0.145 4.265 4.120 -0.000 0.000 0.284 10 V C 0.647 176.678 176.094 -0.106 0.000 1.050 10 V CA -0.128 62.201 62.300 0.047 0.000 0.981 10 V CB 1.288 33.126 31.823 0.025 0.000 0.990 10 V HN 0.762 nan 8.190 nan 0.000 0.474 11 C N 7.648 126.805 119.300 -0.238 0.000 2.335 11 C HA 0.583 5.043 4.460 -0.000 0.000 0.318 11 C C -0.107 174.714 174.990 -0.282 0.000 1.150 11 C CA -0.732 57.929 59.018 -0.594 0.000 1.466 11 C CB -1.255 26.113 27.740 -0.620 0.000 2.024 11 C HN 0.790 nan 8.230 nan 0.000 0.429 12 I N 6.599 127.033 120.570 -0.226 0.000 2.312 12 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 12 I C -0.541 175.565 176.117 -0.017 0.000 1.031 12 I CA -0.234 61.029 61.300 -0.063 0.000 1.293 12 I CB 0.890 38.882 38.000 -0.013 0.000 1.403 12 I HN 0.341 nan 8.210 nan 0.000 0.484 13 L N 6.441 127.690 121.223 0.043 0.000 2.262 13 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 13 L C 0.436 177.370 176.870 0.107 0.000 1.035 13 L CA -0.253 54.668 54.840 0.136 0.000 0.820 13 L CB 0.514 42.649 42.059 0.127 0.000 1.204 13 L HN 0.815 nan 8.230 nan 0.000 0.424 14 G N 4.121 112.949 108.800 0.047 0.000 3.338 14 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 14 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 14 G C -0.728 174.168 174.900 -0.006 0.000 1.053 14 G CA -0.913 44.175 45.100 -0.020 0.000 0.852 14 G HN 0.458 nan 8.290 nan 0.000 0.545 15 L N 3.123 124.330 121.223 -0.027 0.000 2.732 15 L HA 0.523 4.862 4.340 -0.000 0.000 0.246 15 L C 1.345 178.319 176.870 0.174 0.000 1.407 15 L CA 0.043 54.922 54.840 0.064 0.000 0.861 15 L CB 0.395 42.431 42.059 -0.039 0.000 1.161 15 L HN 0.825 nan 8.230 nan 0.000 0.510 16 G N -0.415 108.452 108.800 0.111 0.000 2.695 16 G HA2 0.250 4.210 3.960 -0.000 0.000 0.213 16 G HA3 0.250 4.210 3.960 -0.000 0.000 0.213 16 G C 0.700 175.636 174.900 0.060 0.000 1.406 16 G CA -0.499 44.654 45.100 0.089 0.000 1.049 16 G HN 0.148 nan 8.290 nan 0.000 0.573 17 L N -0.210 121.020 121.223 0.011 0.000 2.010 17 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 17 L C 2.592 179.468 176.870 0.009 0.000 1.077 17 L CA 1.893 56.717 54.840 -0.027 0.000 0.773 17 L CB -0.376 41.659 42.059 -0.039 0.000 0.892 17 L HN 0.403 nan 8.230 nan 0.000 0.436 18 I N -0.650 119.958 120.570 0.063 0.000 2.162 18 I HA -0.094 4.076 4.170 -0.000 0.000 0.238 18 I C 2.627 178.883 176.117 0.232 0.000 1.076 18 I CA 1.452 62.853 61.300 0.168 0.000 1.353 18 I CB -2.299 35.779 38.000 0.131 0.000 1.063 18 I HN 0.389 nan 8.210 nan 0.000 0.408 19 G N 0.753 109.646 108.800 0.155 0.000 2.421 19 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 19 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 19 G C 1.733 176.734 174.900 0.167 0.000 1.171 19 G CA 0.955 46.143 45.100 0.148 0.000 0.775 19 G HN 0.489 nan 8.290 nan 0.000 0.543 20 G N 0.568 109.481 108.800 0.188 0.000 2.421 20 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.216 20 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.216 20 G C 2.130 177.119 174.900 0.149 0.000 1.171 20 G CA 1.411 46.679 45.100 0.280 0.000 0.775 20 G HN 0.406 nan 8.290 nan 0.000 0.543 21 S N 0.225 115.985 115.700 0.100 0.000 2.383 21 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 21 S C 2.157 176.947 174.600 0.315 0.000 1.030 21 S CA 1.216 59.483 58.200 0.113 0.000 1.002 21 S CB -0.242 62.962 63.200 0.007 0.000 0.829 21 S HN 0.269 nan 8.310 nan 0.000 0.467 22 L N 1.289 122.752 121.223 0.399 0.000 2.056 22 L HA 0.075 4.415 4.340 -0.000 0.000 0.207 22 L C 2.040 179.038 176.870 0.214 0.000 1.078 22 L CA 1.326 56.376 54.840 0.350 0.000 0.749 22 L CB -0.642 41.574 42.059 0.261 0.000 0.901 22 L HN 0.281 nan 8.230 nan 0.000 0.433 23 L N -0.402 120.916 121.223 0.159 0.000 2.046 23 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 23 L C 2.670 179.635 176.870 0.158 0.000 1.077 23 L CA 1.732 56.640 54.840 0.113 0.000 0.747 23 L CB -0.509 41.551 42.059 0.002 0.000 0.896 23 L HN 0.215 nan 8.230 nan 0.000 0.432 24 R N -0.517 120.045 120.500 0.104 0.000 2.073 24 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 24 R C 1.966 178.451 176.300 0.308 0.000 1.134 24 R CA 1.561 57.790 56.100 0.215 0.000 0.952 24 R CB -0.523 29.844 30.300 0.111 0.000 0.850 24 R HN 0.429 nan 8.270 nan 0.000 0.433 25 D N 0.645 121.194 120.400 0.247 0.000 2.144 25 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 25 D C 1.957 178.380 176.300 0.205 0.000 0.978 25 D CA 0.951 55.087 54.000 0.228 0.000 0.833 25 D CB -0.043 40.913 40.800 0.261 0.000 0.961 25 D HN 0.167 nan 8.370 nan 0.000 0.470 26 L N -0.196 121.153 121.223 0.209 0.000 2.141 26 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 26 L C 2.365 179.383 176.870 0.247 0.000 1.094 26 L CA 0.918 55.870 54.840 0.187 0.000 0.763 26 L CB -0.290 41.869 42.059 0.167 0.000 0.908 26 L HN 0.113 nan 8.230 nan 0.000 0.437 27 H N -0.162 119.042 119.070 0.223 0.000 2.363 27 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 27 H C 2.158 177.593 175.328 0.180 0.000 1.074 27 H CA 1.380 57.573 56.048 0.242 0.000 1.354 27 H CB 0.150 30.158 29.762 0.409 0.000 1.397 27 H HN 0.255 nan 8.280 nan 0.000 0.516 28 A N 0.907 123.875 122.820 0.247 0.000 1.865 28 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 28 A C 2.446 180.067 177.584 0.062 0.000 1.191 28 A CA 1.779 53.897 52.037 0.135 0.000 0.623 28 A CB -1.394 17.704 19.000 0.164 0.000 0.826 28 A HN 0.572 nan 8.150 nan 0.000 0.444 29 A N -1.312 121.559 122.820 0.085 0.000 2.248 29 A HA 0.095 4.415 4.320 -0.000 0.000 0.210 29 A C 1.061 178.676 177.584 0.050 0.000 1.174 29 A CA 1.286 53.360 52.037 0.062 0.000 0.750 29 A CB -0.738 18.302 19.000 0.067 0.000 0.780 29 A HN 0.939 nan 8.150 nan 0.000 0.478 30 N N -1.297 117.411 118.700 0.013 0.000 2.782 30 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 30 N C -0.259 175.258 175.510 0.011 0.000 1.101 30 N CA 1.091 54.117 53.050 -0.040 0.000 0.764 30 N CB -2.307 36.150 38.487 -0.050 0.000 1.122 30 N HN 0.750 nan 8.380 nan 0.000 0.561 31 H N -0.051 119.025 119.070 0.010 0.000 2.483 31 H HA 0.363 4.919 4.556 -0.000 0.000 0.338 31 H C -0.245 175.128 175.328 0.074 0.000 1.152 31 H CA 0.040 56.105 56.048 0.029 0.000 1.264 31 H CB 1.315 31.088 29.762 0.017 0.000 1.510 31 H HN 0.235 nan 8.280 nan 0.000 0.530 32 S N 2.742 118.352 115.700 -0.150 0.000 2.515 32 S HA 0.224 4.694 4.470 -0.000 0.000 0.285 32 S C -0.485 174.280 174.600 0.275 0.000 1.265 32 S CA -0.212 58.024 58.200 0.061 0.000 1.079 32 S CB -0.665 62.517 63.200 -0.029 0.000 0.877 32 S HN 0.414 nan 8.310 nan 0.000 0.493 33 V N 6.900 127.001 119.914 0.313 0.000 3.077 33 V HA 0.891 5.010 4.120 -0.000 0.000 0.299 33 V C -1.656 174.698 176.094 0.433 0.000 1.276 33 V CA -0.814 61.688 62.300 0.337 0.000 0.993 33 V CB 1.980 33.957 31.823 0.256 0.000 1.076 33 V HN 0.930 nan 8.190 nan 0.000 0.434 34 F N 2.977 122.994 119.950 0.112 0.000 2.711 34 F HA 1.053 5.580 4.527 -0.000 0.000 0.313 34 F C -0.296 175.546 175.800 0.070 0.000 1.141 34 F CA -0.339 57.712 58.000 0.085 0.000 0.941 34 F CB 1.306 40.349 39.000 0.071 0.000 1.349 34 F HN 0.948 nan 8.300 nan 0.000 0.464 35 G N -0.210 108.609 108.800 0.032 0.000 2.600 35 G HA2 0.504 4.464 3.960 -0.000 0.000 0.293 35 G HA3 0.504 4.464 3.960 -0.000 0.000 0.293 35 G C -2.888 172.053 174.900 0.068 0.000 1.408 35 G CA -0.861 44.203 45.100 -0.059 0.000 0.782 35 G HN 1.197 nan 8.290 nan 0.000 0.482 36 Y N 1.130 121.380 120.300 -0.082 0.000 2.391 36 Y HA 0.751 5.301 4.550 -0.000 0.000 0.341 36 Y C -1.093 174.765 175.900 -0.071 0.000 0.965 36 Y CA -1.446 56.618 58.100 -0.061 0.000 1.067 36 Y CB 2.212 40.645 38.460 -0.046 0.000 1.199 36 Y HN 0.539 nan 8.280 nan 0.000 0.450 37 N N 5.137 123.434 118.700 -0.671 0.000 2.314 37 N HA 0.301 5.041 4.740 -0.000 0.000 0.294 37 N C 0.517 175.517 175.510 -0.851 0.000 1.029 37 N CA -0.611 52.020 53.050 -0.698 0.000 0.845 37 N CB 1.868 40.126 38.487 -0.382 0.000 1.321 37 N HN 0.992 nan 8.380 nan 0.000 0.481 38 R N 1.754 121.788 120.500 -0.776 0.000 2.081 38 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 38 R C 0.250 176.462 176.300 -0.147 0.000 1.131 38 R CA 0.849 56.745 56.100 -0.339 0.000 0.960 38 R CB -0.320 29.901 30.300 -0.131 0.000 0.856 38 R HN 0.536 nan 8.270 nan 0.000 0.436 39 S N 0.768 116.380 115.700 -0.146 0.000 2.555 39 S HA -0.043 4.426 4.470 -0.000 0.000 0.293 39 S C 1.084 175.638 174.600 -0.076 0.000 1.248 39 S CA -0.159 57.994 58.200 -0.079 0.000 1.096 39 S CB 0.616 63.781 63.200 -0.059 0.000 0.881 39 S HN 0.378 nan 8.310 nan 0.000 0.498 40 R N 3.664 124.141 120.500 -0.037 0.000 2.081 40 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 40 R C 2.175 178.456 176.300 -0.032 0.000 1.131 40 R CA 1.990 58.075 56.100 -0.026 0.000 0.960 40 R CB -0.531 29.766 30.300 -0.005 0.000 0.856 40 R HN 0.726 nan 8.270 nan 0.000 0.436 41 S N -0.313 115.375 115.700 -0.019 0.000 2.353 41 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 41 S C 1.927 176.516 174.600 -0.018 0.000 1.035 41 S CA 1.370 59.568 58.200 -0.004 0.000 1.025 41 S CB -0.630 62.580 63.200 0.016 0.000 0.902 41 S HN 0.669 nan 8.310 nan 0.000 0.440 42 G N 1.384 110.161 108.800 -0.038 0.000 2.440 42 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 42 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 42 G C 1.562 176.281 174.900 -0.302 0.000 1.154 42 G CA 1.073 46.112 45.100 -0.102 0.000 0.767 42 G HN 0.588 nan 8.290 nan 0.000 0.552 43 A N 1.001 123.681 122.820 -0.232 0.000 1.851 43 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 43 A C 2.231 179.713 177.584 -0.170 0.000 1.195 43 A CA 2.483 54.381 52.037 -0.233 0.000 0.622 43 A CB -0.537 18.385 19.000 -0.129 0.000 0.831 43 A HN 0.353 nan 8.150 nan 0.000 0.444 44 K N 0.394 120.739 120.400 -0.090 0.000 2.074 44 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 44 K C 2.185 178.772 176.600 -0.021 0.000 1.048 44 K CA 2.177 58.441 56.287 -0.040 0.000 0.926 44 K CB -0.526 31.966 32.500 -0.014 0.000 0.713 44 K HN 0.413 nan 8.250 nan 0.000 0.444 45 S N 0.003 115.692 115.700 -0.017 0.000 2.356 45 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 45 S C 2.037 176.708 174.600 0.119 0.000 1.032 45 S CA 1.209 59.460 58.200 0.085 0.000 1.005 45 S CB -0.561 62.757 63.200 0.197 0.000 0.867 45 S HN 0.539 nan 8.310 nan 0.000 0.449 46 A N 1.072 123.821 122.820 -0.118 0.000 1.898 46 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 46 A C 2.332 179.977 177.584 0.102 0.000 1.181 46 A CA 1.347 53.336 52.037 -0.080 0.000 0.620 46 A CB -0.862 17.590 19.000 -0.913 0.000 0.819 46 A HN 0.336 nan 8.150 nan 0.000 0.442 47 V N 0.675 120.581 119.914 -0.014 0.000 2.407 47 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 47 V C 1.978 178.082 176.094 0.017 0.000 1.055 47 V CA 2.272 64.578 62.300 0.009 0.000 1.049 47 V CB -0.748 31.069 31.823 -0.010 0.000 0.662 47 V HN 0.480 nan 8.190 nan 0.000 0.455 48 D N -0.454 119.967 120.400 0.034 0.000 2.224 48 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 48 D C 2.107 178.428 176.300 0.035 0.000 0.965 48 D CA 0.872 54.892 54.000 0.034 0.000 0.852 48 D CB -0.046 40.781 40.800 0.044 0.000 0.947 48 D HN 0.561 nan 8.370 nan 0.000 0.494 49 E N -0.668 119.579 120.200 0.077 0.000 2.481 49 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 49 E C 0.980 177.452 176.600 -0.212 0.000 1.047 49 E CA 0.557 56.979 56.400 0.037 0.000 0.867 49 E CB 0.211 30.067 29.700 0.260 0.000 0.858 49 E HN 0.272 nan 8.360 nan 0.000 0.513 50 G N -0.134 108.530 108.800 -0.227 0.000 2.255 50 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.196 50 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.196 50 G C -0.043 174.602 174.900 -0.424 0.000 0.998 50 G CA -0.165 44.739 45.100 -0.327 0.000 0.656 50 G HN 0.133 nan 8.290 nan 0.000 0.490 51 F N 1.581 121.445 119.950 -0.144 0.000 2.380 51 F HA 0.569 5.096 4.527 -0.000 0.000 0.325 51 F C 0.631 176.370 175.800 -0.101 0.000 1.136 51 F CA -0.720 57.155 58.000 -0.209 0.000 1.171 51 F CB 0.707 39.594 39.000 -0.188 0.000 1.230 51 F HN -0.049 nan 8.300 nan 0.000 0.554 52 D N 1.881 122.383 120.400 0.169 0.000 2.485 52 D HA 0.398 5.038 4.640 -0.000 0.000 0.221 52 D C -1.162 175.224 176.300 0.143 0.000 1.112 52 D CA 0.086 54.170 54.000 0.140 0.000 0.911 52 D CB 0.318 41.223 40.800 0.174 0.000 1.019 52 D HN 0.180 nan 8.370 nan 0.000 0.516 53 V N 1.819 121.769 119.914 0.061 0.000 2.876 53 V HA 0.635 4.755 4.120 -0.000 0.000 0.312 53 V C -0.090 176.020 176.094 0.026 0.000 1.085 53 V CA -0.832 61.472 62.300 0.008 0.000 0.945 53 V CB 2.029 33.752 31.823 -0.167 0.000 1.017 53 V HN 0.446 nan 8.190 nan 0.000 0.428 54 S N 1.445 117.185 115.700 0.067 0.000 2.627 54 S HA 0.808 5.278 4.470 -0.000 0.000 0.283 54 S C 0.190 174.877 174.600 0.145 0.000 1.127 54 S CA 0.257 58.515 58.200 0.097 0.000 0.863 54 S CB 2.095 65.377 63.200 0.136 0.000 1.121 54 S HN 1.188 nan 8.310 nan 0.000 0.479 55 A N 1.537 124.443 122.820 0.143 0.000 2.538 55 A HA 0.357 4.677 4.320 -0.000 0.000 0.269 55 A C -0.101 177.661 177.584 0.297 0.000 1.231 55 A CA -0.120 52.039 52.037 0.202 0.000 0.948 55 A CB -0.079 18.956 19.000 0.058 0.000 1.110 55 A HN 0.644 nan 8.150 nan 0.000 0.529 56 D N 0.578 121.093 120.400 0.191 0.000 2.473 56 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 56 D C 0.883 177.096 176.300 -0.144 0.000 1.089 56 D CA -0.441 53.580 54.000 0.034 0.000 0.883 56 D CB 0.832 41.644 40.800 0.020 0.000 1.029 56 D HN 0.084 nan 8.370 nan 0.000 0.517 57 L N 3.957 124.928 121.223 -0.420 0.000 2.046 57 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 57 L C 1.940 178.543 176.870 -0.445 0.000 1.077 57 L CA 1.850 56.223 54.840 -0.778 0.000 0.747 57 L CB -0.327 41.188 42.059 -0.907 0.000 0.896 57 L HN 0.501 nan 8.230 nan 0.000 0.432 58 E N -0.690 119.308 120.200 -0.336 0.000 2.077 58 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 58 E C 2.053 178.562 176.600 -0.153 0.000 0.989 58 E CA 1.194 57.413 56.400 -0.302 0.000 0.800 58 E CB -0.126 29.465 29.700 -0.182 0.000 0.746 58 E HN 0.629 nan 8.360 nan 0.000 0.452 59 A N 0.244 123.007 122.820 -0.095 0.000 1.898 59 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 59 A C 2.366 179.954 177.584 0.007 0.000 1.181 59 A CA 1.924 53.945 52.037 -0.028 0.000 0.620 59 A CB -0.840 18.155 19.000 -0.008 0.000 0.819 59 A HN 0.299 nan 8.150 nan 0.000 0.442 60 T N 0.588 115.142 114.554 -0.001 0.000 2.708 60 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 60 T C 1.798 176.564 174.700 0.111 0.000 1.037 60 T CA 1.554 63.721 62.100 0.111 0.000 1.146 60 T CB -0.392 68.510 68.868 0.056 0.000 0.865 60 T HN 0.365 nan 8.240 nan 0.000 0.435 61 L N 0.777 121.988 121.223 -0.020 0.000 2.141 61 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 61 L C 2.901 179.812 176.870 0.068 0.000 1.094 61 L CA 1.176 56.020 54.840 0.006 0.000 0.763 61 L CB -0.551 41.461 42.059 -0.078 0.000 0.908 61 L HN 0.324 nan 8.230 nan 0.000 0.437 62 Q N 0.530 120.362 119.800 0.052 0.000 2.050 62 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 62 Q C 2.395 178.437 176.000 0.071 0.000 0.980 62 Q CA 1.790 57.632 55.803 0.065 0.000 0.840 62 Q CB -0.005 28.759 28.738 0.044 0.000 0.898 62 Q HN 0.355 nan 8.270 nan 0.000 0.424 63 R N -0.412 120.136 120.500 0.081 0.000 2.075 63 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 63 R C 2.149 178.544 176.300 0.159 0.000 1.126 63 R CA 1.158 57.298 56.100 0.067 0.000 0.963 63 R CB -0.334 29.968 30.300 0.003 0.000 0.858 63 R HN 0.309 nan 8.270 nan 0.000 0.435 64 A N 0.935 123.920 122.820 0.275 0.000 1.908 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 64 A C 2.368 180.061 177.584 0.182 0.000 1.181 64 A CA 1.804 54.025 52.037 0.307 0.000 0.627 64 A CB -0.806 18.317 19.000 0.205 0.000 0.818 64 A HN 0.554 nan 8.150 nan 0.000 0.445 65 A N -0.314 122.585 122.820 0.132 0.000 1.930 65 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 65 A C 2.480 180.115 177.584 0.085 0.000 1.175 65 A CA 1.926 54.024 52.037 0.102 0.000 0.627 65 A CB -0.945 18.106 19.000 0.085 0.000 0.815 65 A HN 1.073 nan 8.150 nan 0.000 0.443 66 A N -0.197 122.668 122.820 0.074 0.000 1.972 66 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 66 A C 1.724 179.340 177.584 0.052 0.000 1.169 66 A CA 1.549 53.615 52.037 0.049 0.000 0.635 66 A CB -0.345 18.671 19.000 0.027 0.000 0.810 66 A HN 0.630 nan 8.150 nan 0.000 0.446 67 E N -1.068 119.178 120.200 0.077 0.000 2.476 67 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 67 E C -0.396 176.266 176.600 0.104 0.000 1.029 67 E CA 0.166 56.614 56.400 0.080 0.000 0.896 67 E CB 0.154 29.907 29.700 0.087 0.000 1.012 67 E HN 0.498 nan 8.360 nan 0.000 0.475 68 D N 1.235 121.698 120.400 0.106 0.000 2.686 68 D HA -0.212 4.428 4.640 -0.000 0.000 0.235 68 D C -0.586 175.788 176.300 0.124 0.000 1.160 68 D CA 0.674 54.739 54.000 0.108 0.000 0.645 68 D CB -0.858 39.994 40.800 0.086 0.000 1.039 68 D HN 0.330 nan 8.370 nan 0.000 0.423 69 A N 0.315 123.230 122.820 0.158 0.000 2.407 69 A HA 0.479 4.799 4.320 -0.000 0.000 0.248 69 A C 0.163 177.817 177.584 0.117 0.000 1.082 69 A CA -0.505 51.630 52.037 0.163 0.000 0.785 69 A CB 0.629 19.768 19.000 0.232 0.000 1.020 69 A HN 0.554 nan 8.150 nan 0.000 0.489 70 L N 3.000 124.273 121.223 0.083 0.000 2.361 70 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 70 L C -0.366 176.542 176.870 0.063 0.000 1.113 70 L CA 0.340 55.218 54.840 0.064 0.000 0.849 70 L CB -0.125 41.936 42.059 0.004 0.000 1.155 70 L HN 0.501 nan 8.230 nan 0.000 0.452 71 I N 6.173 126.820 120.570 0.129 0.000 2.315 71 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 71 I C -0.511 175.701 176.117 0.157 0.000 1.006 71 I CA -0.737 60.630 61.300 0.112 0.000 1.265 71 I CB 1.402 39.484 38.000 0.137 0.000 1.387 71 I HN 0.268 nan 8.210 nan 0.000 0.475 72 V N 7.739 127.709 119.914 0.094 0.000 2.350 72 V HA 0.255 4.375 4.120 -0.000 0.000 0.276 72 V C 0.326 176.498 176.094 0.129 0.000 1.028 72 V CA -0.548 61.830 62.300 0.130 0.000 0.860 72 V CB 1.345 33.230 31.823 0.104 0.000 0.990 72 V HN 0.483 nan 8.190 nan 0.000 0.453 73 L N 5.073 126.400 121.223 0.174 0.000 2.356 73 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 73 L C 0.901 177.844 176.870 0.121 0.000 1.132 73 L CA -0.156 54.767 54.840 0.139 0.000 0.923 73 L CB 0.588 42.739 42.059 0.154 0.000 1.278 73 L HN 0.727 nan 8.230 nan 0.000 0.436 74 A N 4.425 127.304 122.820 0.099 0.000 3.215 74 A HA 0.516 4.836 4.320 -0.000 0.000 0.269 74 A C 0.146 177.769 177.584 0.066 0.000 1.517 74 A CA -0.375 51.713 52.037 0.084 0.000 1.221 74 A CB -0.208 18.845 19.000 0.088 0.000 1.160 74 A HN 0.473 nan 8.150 nan 0.000 0.620 75 V N -2.602 117.349 119.914 0.062 0.000 3.141 75 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 75 V C -2.667 173.448 176.094 0.035 0.000 1.157 75 V CA -2.205 60.123 62.300 0.046 0.000 1.041 75 V CB 1.382 33.235 31.823 0.050 0.000 1.071 75 V HN 0.331 nan 8.190 nan 0.000 0.441 79 A N 1.325 124.149 122.820 0.007 0.000 2.169 79 A HA 0.495 4.815 4.320 -0.000 0.000 0.210 79 A C 2.088 179.682 177.584 0.016 0.000 1.168 79 A CA 0.283 52.330 52.037 0.015 0.000 0.813 79 A CB -0.516 18.499 19.000 0.025 0.000 0.861 79 A HN 0.423 nan 8.150 nan 0.000 0.481 80 I N 1.133 121.712 120.570 0.014 0.000 2.091 80 I HA -0.267 3.902 4.170 -0.000 0.000 0.239 80 I C 1.831 177.944 176.117 -0.007 0.000 1.061 80 I CA 1.955 63.263 61.300 0.013 0.000 1.317 80 I CB -1.220 36.790 38.000 0.017 0.000 1.031 80 I HN 0.294 nan 8.210 nan 0.000 0.401 81 D N 0.690 121.081 120.400 -0.014 0.000 2.133 81 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 81 D C 2.357 178.644 176.300 -0.023 0.000 0.997 81 D CA 1.911 55.895 54.000 -0.026 0.000 0.840 81 D CB -0.248 40.538 40.800 -0.023 0.000 0.947 81 D HN 0.419 nan 8.370 nan 0.000 0.452 82 S N -0.133 115.562 115.700 -0.008 0.000 2.402 82 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 82 S C 1.976 176.572 174.600 -0.007 0.000 1.021 82 S CA 0.420 58.619 58.200 -0.001 0.000 0.974 82 S CB -0.290 62.915 63.200 0.008 0.000 0.800 82 S HN 0.130 nan 8.310 nan 0.000 0.484 83 L N 0.773 121.990 121.223 -0.011 0.000 2.156 83 L HA 0.191 4.531 4.340 -0.000 0.000 0.208 83 L C 2.469 179.295 176.870 -0.074 0.000 1.095 83 L CA 1.022 55.847 54.840 -0.026 0.000 0.770 83 L CB -1.155 40.904 42.059 0.000 0.000 0.914 83 L HN 0.394 nan 8.230 nan 0.000 0.439 84 L N -0.479 120.692 121.223 -0.087 0.000 2.027 84 L HA -0.235 4.105 4.340 -0.000 0.000 0.206 84 L C 2.257 179.070 176.870 -0.095 0.000 1.074 84 L CA 1.227 55.975 54.840 -0.154 0.000 0.745 84 L CB -0.483 41.497 42.059 -0.131 0.000 0.898 84 L HN 0.225 nan 8.230 nan 0.000 0.433 85 D N 0.087 120.464 120.400 -0.038 0.000 2.149 85 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 85 D C 2.167 178.513 176.300 0.076 0.000 0.990 85 D CA 1.460 55.477 54.000 0.027 0.000 0.839 85 D CB -0.045 40.768 40.800 0.022 0.000 0.948 85 D HN 0.339 nan 8.370 nan 0.000 0.460 86 A N 0.420 123.270 122.820 0.050 0.000 1.930 86 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 86 A C 2.505 180.181 177.584 0.153 0.000 1.175 86 A CA 1.020 53.121 52.037 0.108 0.000 0.627 86 A CB -0.563 18.424 19.000 -0.021 0.000 0.815 86 A HN 0.150 nan 8.150 nan 0.000 0.443 87 V N -0.862 119.059 119.914 0.012 0.000 2.379 87 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 87 V C 2.441 178.554 176.094 0.032 0.000 1.044 87 V CA 2.260 64.539 62.300 -0.035 0.000 1.036 87 V CB -0.938 30.733 31.823 -0.254 0.000 0.664 87 V HN 0.780 nan 8.190 nan 0.000 0.453 88 H N 0.475 119.493 119.070 -0.086 0.000 2.387 88 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 88 H C 2.278 177.586 175.328 -0.034 0.000 1.099 88 H CA 2.308 58.330 56.048 -0.044 0.000 1.315 88 H CB -0.163 29.575 29.762 -0.040 0.000 1.380 88 H HN 0.339 nan 8.280 nan 0.000 0.513 89 T N -1.545 113.001 114.554 -0.014 0.000 3.054 89 T HA 0.013 4.363 4.350 -0.000 0.000 0.259 89 T C 0.824 175.312 174.700 -0.353 0.000 1.092 89 T CA 1.057 63.033 62.100 -0.206 0.000 1.121 89 T CB 0.075 68.817 68.868 -0.209 0.000 0.912 89 T HN 0.553 nan 8.240 nan 0.000 0.489 90 H N -0.373 118.672 119.070 -0.041 0.000 3.058 90 H HA 0.625 5.181 4.556 -0.000 0.000 0.258 90 H C 0.707 176.026 175.328 -0.015 0.000 1.015 90 H CA 0.205 56.234 56.048 -0.032 0.000 1.210 90 H CB 0.827 30.566 29.762 -0.037 0.000 1.481 90 H HN 0.214 nan 8.280 nan 0.000 0.492 91 A N 0.855 123.731 122.820 0.094 0.000 3.453 91 A HA 0.304 4.624 4.320 -0.000 0.000 0.262 91 A C -2.180 175.450 177.584 0.077 0.000 1.026 91 A CA -0.939 51.146 52.037 0.080 0.000 0.938 91 A CB 0.364 19.417 19.000 0.089 0.000 1.246 91 A HN 0.001 nan 8.150 nan 0.000 0.546 92 P HA -0.057 nan 4.420 nan 0.000 0.226 92 P C 0.880 178.257 177.300 0.128 0.000 1.153 92 P CA 1.193 64.324 63.100 0.052 0.000 0.777 92 P CB 0.296 31.962 31.700 -0.057 0.000 0.794 93 N N -1.065 117.707 118.700 0.120 0.000 2.282 93 N HA 0.016 4.756 4.740 -0.000 0.000 0.185 93 N C -0.008 175.610 175.510 0.179 0.000 1.099 93 N CA -0.085 53.050 53.050 0.142 0.000 0.878 93 N CB -0.492 38.054 38.487 0.098 0.000 0.993 93 N HN -0.062 nan 8.380 nan 0.000 0.481 94 N N -0.270 118.544 118.700 0.191 0.000 2.479 94 N HA 0.250 4.990 4.740 -0.000 0.000 0.257 94 N C 0.286 175.989 175.510 0.323 0.000 1.232 94 N CA 0.306 53.485 53.050 0.215 0.000 0.920 94 N CB 0.759 39.361 38.487 0.191 0.000 1.105 94 N HN 0.148 nan 8.380 nan 0.000 0.444 95 G N 0.128 109.078 108.800 0.250 0.000 2.539 95 G HA2 0.526 4.486 3.960 -0.000 0.000 0.258 95 G HA3 0.526 4.486 3.960 -0.000 0.000 0.258 95 G C -0.839 174.263 174.900 0.337 0.000 1.202 95 G CA -0.296 44.937 45.100 0.220 0.000 0.851 95 G HN 0.543 nan 8.290 nan 0.000 0.556 96 F N -1.372 118.660 119.950 0.138 0.000 2.703 96 F HA 0.763 5.290 4.527 -0.000 0.000 0.308 96 F C -0.735 175.181 175.800 0.193 0.000 1.126 96 F CA -1.202 56.888 58.000 0.150 0.000 0.959 96 F CB 1.647 40.754 39.000 0.178 0.000 1.297 96 F HN 0.676 nan 8.300 nan 0.000 0.441 97 T N 0.766 115.498 114.554 0.298 0.000 2.883 97 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 97 T C -1.807 173.102 174.700 0.349 0.000 1.117 97 T CA -0.332 61.891 62.100 0.205 0.000 1.006 97 T CB 1.654 70.548 68.868 0.043 0.000 1.191 97 T HN 1.042 nan 8.240 nan 0.000 0.508 98 D N 0.301 120.903 120.400 0.336 0.000 2.553 98 D HA 0.422 5.062 4.640 -0.000 0.000 0.249 98 D C 0.553 176.957 176.300 0.173 0.000 1.062 98 D CA -0.535 53.632 54.000 0.278 0.000 1.085 98 D CB 1.461 42.453 40.800 0.320 0.000 1.350 98 D HN 0.585 nan 8.370 nan 0.000 0.575 99 V N -2.629 117.353 119.914 0.113 0.000 3.276 99 V HA 0.275 4.395 4.120 -0.000 0.000 0.319 99 V C 0.019 176.138 176.094 0.041 0.000 1.476 99 V CA -0.474 61.850 62.300 0.039 0.000 1.097 99 V CB 0.073 31.897 31.823 0.002 0.000 0.988 99 V HN 0.321 nan 8.190 nan 0.000 0.473 100 V N 2.580 122.507 119.914 0.022 0.000 2.686 100 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 100 V C 2.079 178.021 176.094 -0.252 0.000 1.055 100 V CA 1.034 63.307 62.300 -0.046 0.000 1.050 100 V CB 1.251 33.070 31.823 -0.006 0.000 0.984 100 V HN 0.706 nan 8.190 nan 0.000 0.482 101 S N 3.171 118.690 115.700 -0.302 0.000 2.407 101 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 101 S C 0.561 175.040 174.600 -0.202 0.000 1.036 101 S CA 0.806 58.709 58.200 -0.495 0.000 1.013 101 S CB -0.402 62.777 63.200 -0.035 0.000 0.820 101 S HN 0.478 nan 8.310 nan 0.000 0.476 102 V N 1.406 121.294 119.914 -0.043 0.000 2.581 102 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 102 V C 0.614 176.731 176.094 0.039 0.000 1.041 102 V CA -0.804 61.551 62.300 0.091 0.000 0.907 102 V CB 2.026 33.889 31.823 0.066 0.000 0.994 102 V HN 0.096 nan 8.190 nan 0.000 0.442 103 K N 1.104 121.548 120.400 0.074 0.000 2.403 103 K HA 0.111 4.431 4.320 -0.000 0.000 0.199 103 K C 1.853 178.522 176.600 0.115 0.000 1.199 103 K CA 0.580 56.885 56.287 0.030 0.000 0.924 103 K CB 0.323 32.738 32.500 -0.143 0.000 1.137 103 K HN 0.708 nan 8.250 nan 0.000 0.510 104 T N 2.006 116.635 114.554 0.125 0.000 2.746 104 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 104 T C 1.942 176.714 174.700 0.120 0.000 1.039 104 T CA 1.611 63.797 62.100 0.143 0.000 1.142 104 T CB -0.168 68.767 68.868 0.110 0.000 0.866 104 T HN 0.279 nan 8.240 nan 0.000 0.444 105 A N 0.802 123.670 122.820 0.080 0.000 1.933 105 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 105 A C 2.557 180.166 177.584 0.043 0.000 1.175 105 A CA 1.373 53.437 52.037 0.045 0.000 0.628 105 A CB -0.870 18.145 19.000 0.024 0.000 0.814 105 A HN 0.379 nan 8.150 nan 0.000 0.444 106 V N -1.722 118.236 119.914 0.073 0.000 2.283 106 V HA -0.200 3.920 4.120 -0.000 0.000 0.243 106 V C 2.314 178.438 176.094 0.050 0.000 1.039 106 V CA 1.803 64.136 62.300 0.055 0.000 1.016 106 V CB -1.034 30.852 31.823 0.105 0.000 0.650 106 V HN 0.655 nan 8.190 nan 0.000 0.449 107 Y N 1.766 122.067 120.300 0.002 0.000 2.128 107 Y HA -0.266 4.283 4.550 -0.000 0.000 0.284 107 Y C 2.372 178.249 175.900 -0.038 0.000 1.154 107 Y CA 1.734 59.844 58.100 0.016 0.000 1.149 107 Y CB -0.682 37.856 38.460 0.129 0.000 0.976 107 Y HN 0.353 nan 8.280 nan 0.000 0.505 108 D N -0.187 120.192 120.400 -0.034 0.000 2.116 108 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 108 D C 2.326 178.553 176.300 -0.122 0.000 0.998 108 D CA 1.758 55.686 54.000 -0.120 0.000 0.836 108 D CB -0.705 40.066 40.800 -0.049 0.000 0.951 108 D HN 0.433 nan 8.370 nan 0.000 0.449 109 A N 0.412 123.182 122.820 -0.082 0.000 1.933 109 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 109 A C 2.531 180.043 177.584 -0.120 0.000 1.175 109 A CA 1.208 53.192 52.037 -0.088 0.000 0.628 109 A CB -0.633 18.329 19.000 -0.065 0.000 0.814 109 A HN 0.167 nan 8.150 nan 0.000 0.444 110 V N -0.098 119.727 119.914 -0.148 0.000 2.379 110 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 110 V C 2.421 178.437 176.094 -0.131 0.000 1.044 110 V CA 2.224 64.439 62.300 -0.141 0.000 1.036 110 V CB -0.558 31.120 31.823 -0.242 0.000 0.664 110 V HN 0.533 nan 8.190 nan 0.000 0.453 111 K N 0.269 120.541 120.400 -0.215 0.000 2.097 111 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 111 K C 2.256 178.772 176.600 -0.140 0.000 1.050 111 K CA 1.323 57.477 56.287 -0.221 0.000 0.938 111 K CB -0.376 31.908 32.500 -0.361 0.000 0.718 111 K HN 0.454 nan 8.250 nan 0.000 0.442 112 A N 1.342 124.084 122.820 -0.131 0.000 2.019 112 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 112 A C 1.733 179.260 177.584 -0.094 0.000 1.164 112 A CA 1.282 53.262 52.037 -0.096 0.000 0.644 112 A CB -0.224 18.725 19.000 -0.085 0.000 0.805 112 A HN 0.217 nan 8.150 nan 0.000 0.449 113 R N -0.675 119.745 120.500 -0.133 0.000 2.393 113 R HA 0.135 4.475 4.340 -0.000 0.000 0.244 113 R C -0.298 175.902 176.300 -0.166 0.000 0.920 113 R CA -0.117 55.852 56.100 -0.218 0.000 1.076 113 R CB 0.057 30.133 30.300 -0.373 0.000 1.119 113 R HN 0.499 nan 8.270 nan 0.000 0.524 117 H N 0.979 120.185 119.070 0.228 0.000 2.559 117 H HA 0.262 4.818 4.556 -0.000 0.000 0.273 117 H C 1.094 176.664 175.328 0.403 0.000 1.000 117 H CA 1.119 57.319 56.048 0.253 0.000 1.195 117 H CB 0.482 30.353 29.762 0.181 0.000 1.368 117 H HN 0.053 nan 8.280 nan 0.000 0.592 118 R N -0.427 120.339 120.500 0.444 0.000 2.535 118 R HA 0.111 4.451 4.340 -0.000 0.000 0.323 118 R C -0.946 175.312 176.300 -0.070 0.000 0.979 118 R CA -0.188 56.097 56.100 0.308 0.000 1.120 118 R CB 0.220 30.773 30.300 0.422 0.000 1.306 118 R HN 0.229 nan 8.270 nan 0.000 0.540 119 Y N 0.421 120.618 120.300 -0.173 0.000 2.377 119 Y HA 0.470 5.019 4.550 -0.000 0.000 0.339 119 Y C -0.813 175.094 175.900 0.011 0.000 1.011 119 Y CA -1.252 56.533 58.100 -0.525 0.000 1.093 119 Y CB 1.531 39.774 38.460 -0.362 0.000 1.201 119 Y HN -0.283 nan 8.280 nan 0.000 0.455 120 V N 6.204 125.678 119.914 -0.732 0.000 2.447 120 V HA 0.476 4.596 4.120 -0.000 0.000 0.292 120 V C 0.429 176.001 176.094 -0.870 0.000 1.021 120 V CA -0.763 61.171 62.300 -0.609 0.000 0.850 120 V CB 1.221 32.836 31.823 -0.345 0.000 1.005 120 V HN 1.079 nan 8.190 nan 0.000 0.426 121 G N 3.312 111.519 108.800 -0.989 0.000 2.432 121 G HA2 0.475 4.435 3.960 -0.000 0.000 0.239 121 G HA3 0.475 4.435 3.960 -0.000 0.000 0.239 121 G C 0.108 174.933 174.900 -0.124 0.000 1.291 121 G CA 0.573 45.398 45.100 -0.457 0.000 0.863 121 G HN 1.051 nan 8.290 nan 0.000 0.560 122 S N 0.340 116.055 115.700 0.025 0.000 2.579 122 S HA 0.609 5.079 4.470 -0.000 0.000 0.272 122 S C -1.176 173.482 174.600 0.095 0.000 1.141 122 S CA -0.944 57.338 58.200 0.137 0.000 0.843 122 S CB 2.048 65.472 63.200 0.373 0.000 1.122 122 S HN 1.040 nan 8.310 nan 0.000 0.468 123 H N 1.844 120.837 119.070 -0.128 0.000 3.277 123 H HA 0.440 4.996 4.556 -0.000 0.000 0.329 123 H C -3.104 171.992 175.328 -0.388 0.000 1.034 123 H CA -1.851 54.073 56.048 -0.205 0.000 1.530 123 H CB 2.043 31.783 29.762 -0.037 0.000 1.837 123 H HN 0.554 nan 8.280 nan 0.000 0.493 127 G N -0.536 108.230 108.800 -0.056 0.000 2.608 127 G HA2 0.471 4.431 3.960 -0.000 0.000 0.212 127 G HA3 0.471 4.431 3.960 -0.000 0.000 0.212 127 G C 0.450 175.355 174.900 0.009 0.000 1.572 127 G CA 0.833 45.919 45.100 -0.024 0.000 1.064 127 G HN 1.896 nan 8.290 nan 0.000 0.556 128 T N -1.388 113.167 114.554 0.002 0.000 2.832 128 T HA 0.642 4.992 4.350 -0.000 0.000 0.313 128 T C 0.627 175.325 174.700 -0.004 0.000 1.035 128 T CA 0.179 62.283 62.100 0.006 0.000 0.950 128 T CB 0.720 69.590 68.868 0.005 0.000 0.984 128 T HN 1.152 nan 8.240 nan 0.000 0.486 132 G N 2.075 110.886 108.800 0.018 0.000 2.882 132 G HA2 0.308 4.268 3.960 -0.000 0.000 0.164 132 G HA3 0.308 4.268 3.960 -0.000 0.000 0.164 132 G C 0.907 175.865 174.900 0.097 0.000 1.429 132 G CA -0.076 45.057 45.100 0.056 0.000 1.059 132 G HN 0.783 nan 8.290 nan 0.000 0.581 133 W N 1.148 122.414 121.300 -0.056 0.000 2.374 133 W HA -0.173 4.487 4.660 -0.000 0.000 0.288 133 W C 2.336 178.826 176.519 -0.049 0.000 1.218 133 W CA 2.043 59.350 57.345 -0.063 0.000 1.245 133 W CB -0.189 29.231 29.460 -0.067 0.000 1.126 133 W HN 0.448 nan 8.180 nan 0.000 0.545 134 S N 0.804 116.405 115.700 -0.165 0.000 2.469 134 S HA -0.082 4.388 4.470 -0.000 0.000 0.238 134 S C 1.849 176.288 174.600 -0.269 0.000 0.998 134 S CA 1.047 59.079 58.200 -0.281 0.000 0.957 134 S CB -0.632 62.504 63.200 -0.106 0.000 0.764 134 S HN 0.246 nan 8.310 nan 0.000 0.514 135 A N 1.750 124.452 122.820 -0.197 0.000 2.167 135 A HA 0.262 4.581 4.320 -0.000 0.000 0.214 135 A C 1.601 179.058 177.584 -0.213 0.000 1.151 135 A CA 0.587 52.528 52.037 -0.160 0.000 0.735 135 A CB -0.743 18.203 19.000 -0.089 0.000 0.802 135 A HN 0.743 nan 8.150 nan 0.000 0.467 139 G N 0.786 109.608 108.800 0.038 0.000 2.258 139 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.274 139 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.274 139 G C 1.025 175.900 174.900 -0.043 0.000 1.021 139 G CA 0.841 45.961 45.100 0.035 0.000 0.798 139 G HN 0.468 nan 8.290 nan 0.000 0.507 140 L N -1.223 119.893 121.223 -0.179 0.000 2.083 140 L HA 0.212 4.552 4.340 -0.000 0.000 0.209 140 L C 2.228 178.858 176.870 -0.400 0.000 1.083 140 L CA 2.299 56.894 54.840 -0.409 0.000 0.752 140 L CB -0.369 41.232 42.059 -0.763 0.000 0.899 140 L HN 0.252 nan 8.230 nan 0.000 0.433 141 F N 0.287 120.284 119.950 0.078 0.000 2.765 141 F HA 0.278 4.805 4.527 -0.000 0.000 0.302 141 F C 1.598 177.452 175.800 0.090 0.000 1.111 141 F CA 0.293 58.364 58.000 0.118 0.000 1.359 141 F CB -1.307 37.840 39.000 0.246 0.000 1.097 141 F HN -0.080 nan 8.300 nan 0.000 0.577 142 K N 0.497 121.005 120.400 0.179 0.000 2.453 142 K HA 0.350 4.670 4.320 -0.000 0.000 0.280 142 K C 1.178 177.831 176.600 0.088 0.000 1.045 142 K CA 0.221 56.579 56.287 0.117 0.000 1.059 142 K CB -0.658 31.884 32.500 0.071 0.000 0.901 142 K HN 0.252 nan 8.250 nan 0.000 0.475 143 R N -2.057 118.493 120.500 0.083 0.000 3.953 143 R HA -0.155 4.185 4.340 -0.000 0.000 0.340 143 R C 0.700 177.041 176.300 0.068 0.000 1.195 143 R CA 1.131 57.266 56.100 0.058 0.000 0.929 143 R CB -2.995 27.323 30.300 0.031 0.000 1.402 143 R HN 2.128 nan 8.270 nan 0.000 0.540 144 A N -0.189 122.700 122.820 0.116 0.000 2.295 144 A HA 0.746 5.066 4.320 -0.000 0.000 0.318 144 A C 0.547 178.217 177.584 0.144 0.000 1.134 144 A CA -0.205 51.904 52.037 0.120 0.000 0.827 144 A CB 1.201 20.296 19.000 0.158 0.000 1.136 144 A HN 0.349 nan 8.150 nan 0.000 0.493 145 V N 2.046 122.018 119.914 0.097 0.000 2.614 145 V HA 0.175 4.295 4.120 -0.000 0.000 0.291 145 V C -0.371 175.809 176.094 0.143 0.000 1.049 145 V CA -0.059 62.301 62.300 0.100 0.000 1.038 145 V CB 0.923 32.773 31.823 0.046 0.000 0.980 145 V HN 0.800 nan 8.190 nan 0.000 0.481 146 W N 5.513 126.797 121.300 -0.028 0.000 2.463 146 W HA 0.519 5.179 4.660 -0.000 0.000 0.316 146 W C -0.966 175.529 176.519 -0.040 0.000 1.004 146 W CA -1.019 56.294 57.345 -0.054 0.000 1.309 146 W CB 1.542 30.943 29.460 -0.098 0.000 1.288 146 W HN 0.359 nan 8.180 nan 0.000 0.423 147 V N 6.452 126.497 119.914 0.219 0.000 2.637 147 V HA 0.173 4.293 4.120 -0.000 0.000 0.296 147 V C 0.116 176.384 176.094 0.289 0.000 1.046 147 V CA -0.165 62.277 62.300 0.235 0.000 1.066 147 V CB 1.042 33.004 31.823 0.232 0.000 0.968 147 V HN 0.200 nan 8.190 nan 0.000 0.483 148 V N 4.451 124.502 119.914 0.227 0.000 2.531 148 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 148 V C 0.366 176.632 176.094 0.287 0.000 1.034 148 V CA -0.540 61.859 62.300 0.165 0.000 0.865 148 V CB 2.228 34.031 31.823 -0.033 0.000 0.995 148 V HN 1.048 nan 8.190 nan 0.000 0.424 149 T N 1.121 115.796 114.554 0.202 0.000 2.816 149 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 149 T C -0.157 174.858 174.700 0.525 0.000 0.993 149 T CA -0.181 62.038 62.100 0.199 0.000 0.994 149 T CB 1.019 69.833 68.868 -0.089 0.000 1.025 149 T HN 0.958 nan 8.240 nan 0.000 0.529 150 F N -2.274 117.814 119.950 0.230 0.000 2.617 150 F HA 0.427 4.954 4.527 -0.000 0.000 0.357 150 F C 0.108 175.942 175.800 0.057 0.000 1.315 150 F CA -1.167 57.003 58.000 0.284 0.000 1.055 150 F CB -1.076 38.066 39.000 0.238 0.000 1.308 150 F HN 0.446 nan 8.300 nan 0.000 0.506 151 D N 0.997 121.217 120.400 -0.299 0.000 2.144 151 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 151 D C 1.644 177.841 176.300 -0.172 0.000 0.984 151 D CA 1.793 55.619 54.000 -0.290 0.000 0.834 151 D CB 0.049 40.617 40.800 -0.387 0.000 0.955 151 D HN 0.396 nan 8.370 nan 0.000 0.465 152 Q N 0.027 119.621 119.800 -0.342 0.000 2.248 152 Q HA -0.080 4.260 4.340 -0.000 0.000 0.208 152 Q C 1.905 177.599 176.000 -0.511 0.000 0.984 152 Q CA 0.749 56.234 55.803 -0.530 0.000 0.875 152 Q CB -0.170 27.870 28.738 -1.164 0.000 0.910 152 Q HN 0.393 nan 8.270 nan 0.000 0.433 153 L N -1.814 119.141 121.223 -0.448 0.000 2.291 153 L HA -0.021 4.318 4.340 -0.000 0.000 0.214 153 L C 0.785 177.250 176.870 -0.674 0.000 1.120 153 L CA 0.684 55.215 54.840 -0.515 0.000 0.799 153 L CB 0.047 41.815 42.059 -0.484 0.000 0.925 153 L HN 0.221 nan 8.230 nan 0.000 0.446 154 F N -1.528 118.341 119.950 -0.135 0.000 2.798 154 F HA 0.113 4.640 4.527 -0.000 0.000 0.328 154 F C 0.823 176.574 175.800 -0.082 0.000 1.098 154 F CA -0.984 56.961 58.000 -0.091 0.000 1.172 154 F CB 0.341 39.312 39.000 -0.049 0.000 1.072 154 F HN 0.071 nan 8.300 nan 0.000 0.555 155 D N -0.869 119.552 120.400 0.034 0.000 2.595 155 D HA 0.263 4.903 4.640 -0.000 0.000 0.268 155 D C 1.558 177.840 176.300 -0.029 0.000 1.181 155 D CA -0.550 53.463 54.000 0.022 0.000 1.085 155 D CB 0.056 40.888 40.800 0.054 0.000 1.186 155 D HN -0.060 nan 8.370 nan 0.000 0.621 156 G N -1.199 107.585 108.800 -0.026 0.000 3.094 156 G HA2 0.074 4.034 3.960 -0.000 0.000 0.208 156 G HA3 0.074 4.034 3.960 -0.000 0.000 0.208 156 G C 0.131 174.994 174.900 -0.062 0.000 1.189 156 G CA 0.206 45.282 45.100 -0.040 0.000 0.856 156 G HN 0.431 nan 8.290 nan 0.000 0.510 157 T N 0.429 114.924 114.554 -0.099 0.000 2.856 157 T HA 0.252 4.602 4.350 -0.000 0.000 0.292 157 T C -0.614 174.007 174.700 -0.132 0.000 0.980 157 T CA -0.224 61.781 62.100 -0.158 0.000 1.091 157 T CB 1.911 70.625 68.868 -0.256 0.000 0.936 157 T HN -0.005 nan 8.240 nan 0.000 0.503 158 D N 3.001 123.386 120.400 -0.025 0.000 2.518 158 D HA 0.299 4.939 4.640 -0.000 0.000 0.230 158 D C -0.123 176.262 176.300 0.141 0.000 1.138 158 D CA -0.756 53.274 54.000 0.050 0.000 0.964 158 D CB -0.413 40.441 40.800 0.091 0.000 1.011 158 D HN 0.436 nan 8.370 nan 0.000 0.517 159 I N -0.011 120.562 120.570 0.006 0.000 2.783 159 I HA 0.589 4.759 4.170 -0.000 0.000 0.312 159 I C 0.168 176.347 176.117 0.103 0.000 0.988 159 I CA -0.737 60.615 61.300 0.086 0.000 1.182 159 I CB 1.024 38.931 38.000 -0.156 0.000 1.368 159 I HN 0.073 nan 8.210 nan 0.000 0.511 160 N N 1.064 119.873 118.700 0.181 0.000 3.201 160 N HA 0.315 5.055 4.740 -0.000 0.000 0.344 160 N C 0.672 176.309 175.510 0.212 0.000 1.465 160 N CA -0.151 52.992 53.050 0.154 0.000 0.731 160 N CB 0.056 38.612 38.487 0.116 0.000 1.677 160 N HN 0.695 nan 8.380 nan 0.000 0.631 161 S N -1.303 114.496 115.700 0.166 0.000 2.400 161 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 161 S C 1.659 176.367 174.600 0.179 0.000 1.025 161 S CA 2.085 60.385 58.200 0.166 0.000 0.993 161 S CB -1.648 61.619 63.200 0.111 0.000 0.808 161 S HN 0.832 nan 8.310 nan 0.000 0.478 162 T N -2.592 112.069 114.554 0.179 0.000 2.788 162 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 162 T C 1.365 176.187 174.700 0.203 0.000 1.044 162 T CA 1.116 63.315 62.100 0.164 0.000 1.139 162 T CB -1.000 67.961 68.868 0.156 0.000 0.867 162 T HN 0.667 nan 8.240 nan 0.000 0.454 163 W N 1.721 123.095 121.300 0.124 0.000 2.381 163 W HA 0.160 4.820 4.660 0.000 0.000 0.301 163 W C 1.892 178.508 176.519 0.162 0.000 1.205 163 W CA 0.619 58.045 57.345 0.134 0.000 1.285 163 W CB -0.285 29.251 29.460 0.126 0.000 1.133 163 W HN 0.187 nan 8.180 nan 0.000 0.521 164 I N 0.027 120.817 120.570 0.366 0.000 2.264 164 I HA -0.365 3.805 4.170 -0.000 0.000 0.248 164 I C 2.700 178.870 176.117 0.089 0.000 1.111 164 I CA 1.757 63.203 61.300 0.244 0.000 1.382 164 I CB -0.941 37.234 38.000 0.292 0.000 1.060 164 I HN 0.016 nan 8.210 nan 0.000 0.418 165 S N 1.032 116.766 115.700 0.056 0.000 2.383 165 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 165 S C 2.024 176.588 174.600 -0.061 0.000 1.026 165 S CA 1.117 59.324 58.200 0.012 0.000 0.981 165 S CB -0.239 62.979 63.200 0.030 0.000 0.818 165 S HN 0.344 nan 8.310 nan 0.000 0.472 166 I N -0.322 120.166 120.570 -0.137 0.000 2.252 166 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 166 I C 2.201 178.134 176.117 -0.307 0.000 1.102 166 I CA 1.380 62.548 61.300 -0.219 0.000 1.385 166 I CB -0.415 37.418 38.000 -0.278 0.000 1.064 166 I HN 0.494 nan 8.210 nan 0.000 0.414 167 W N 2.521 123.416 121.300 -0.675 0.000 2.335 167 W HA -0.248 4.412 4.660 0.000 0.000 0.311 167 W C 2.470 178.788 176.519 -0.334 0.000 1.213 167 W CA 1.713 58.683 57.345 -0.625 0.000 1.274 167 W CB -0.056 28.905 29.460 -0.832 0.000 1.148 167 W HN -0.113 nan 8.180 nan 0.000 0.498 168 K N -0.190 120.193 120.400 -0.029 0.000 2.009 168 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 168 K C 1.628 178.029 176.600 -0.333 0.000 1.049 168 K CA 1.931 58.113 56.287 -0.175 0.000 0.929 168 K CB -0.680 31.814 32.500 -0.010 0.000 0.714 168 K HN 0.061 nan 8.250 nan 0.000 0.440 169 D N 0.530 120.780 120.400 -0.251 0.000 2.158 169 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 169 D C 1.924 178.011 176.300 -0.355 0.000 0.995 169 D CA 0.883 54.728 54.000 -0.258 0.000 0.846 169 D CB -0.210 40.486 40.800 -0.173 0.000 0.941 169 D HN -0.051 nan 8.370 nan 0.000 0.456 170 V N 0.433 120.097 119.914 -0.417 0.000 2.343 170 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 170 V C 2.591 178.317 176.094 -0.614 0.000 1.051 170 V CA 0.979 62.998 62.300 -0.467 0.000 1.036 170 V CB -0.271 31.286 31.823 -0.443 0.000 0.654 170 V HN 0.068 nan 8.190 nan 0.000 0.451 171 V N -1.160 118.321 119.914 -0.720 0.000 2.379 171 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 171 V C 1.539 177.310 176.094 -0.538 0.000 1.044 171 V CA 1.112 62.986 62.300 -0.710 0.000 1.036 171 V CB -0.501 30.779 31.823 -0.905 0.000 0.664 171 V HN 0.489 nan 8.190 nan 0.000 0.453 175 L N 0.591 121.552 121.223 -0.437 0.000 2.109 175 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 175 L C 2.878 179.637 176.870 -0.186 0.000 1.086 175 L CA 1.225 55.916 54.840 -0.249 0.000 0.760 175 L CB -0.390 41.542 42.059 -0.210 0.000 0.910 175 L HN 0.494 nan 8.230 nan 0.000 0.437 176 A N 0.152 122.837 122.820 -0.225 0.000 2.076 176 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 176 A C 1.751 179.284 177.584 -0.085 0.000 1.160 176 A CA 1.713 53.659 52.037 -0.151 0.000 0.653 176 A CB -0.663 18.223 19.000 -0.190 0.000 0.801 176 A HN 0.344 nan 8.150 nan 0.000 0.455 177 V N -4.267 115.586 119.914 -0.102 0.000 3.039 177 V HA 0.609 4.729 4.120 -0.000 0.000 0.369 177 V C 0.969 177.122 176.094 0.099 0.000 1.344 177 V CA 0.248 62.566 62.300 0.030 0.000 1.270 177 V CB -0.930 30.934 31.823 0.069 0.000 1.284 177 V HN 1.378 nan 8.190 nan 0.000 0.518 178 G N 0.058 108.881 108.800 0.038 0.000 2.168 178 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.257 178 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.257 178 G C 0.461 175.411 174.900 0.083 0.000 0.997 178 G CA 0.497 45.632 45.100 0.059 0.000 0.708 178 G HN 1.713 nan 8.290 nan 0.000 0.520 179 A N -0.567 122.296 122.820 0.071 0.000 2.287 179 A HA 0.699 5.019 4.320 -0.000 0.000 0.273 179 A C 0.359 177.971 177.584 0.046 0.000 1.091 179 A CA -0.201 51.911 52.037 0.124 0.000 0.817 179 A CB 0.522 19.646 19.000 0.208 0.000 1.069 179 A HN 0.447 nan 8.150 nan 0.000 0.492 180 E N 0.558 120.804 120.200 0.077 0.000 2.092 180 E HA 0.388 4.738 4.350 -0.000 0.000 0.271 180 E C -1.276 175.353 176.600 0.050 0.000 0.919 180 E CA -0.534 55.887 56.400 0.035 0.000 0.760 180 E CB 1.584 31.305 29.700 0.036 0.000 1.106 180 E HN 0.330 nan 8.360 nan 0.000 0.408 181 V N 4.196 124.105 119.914 -0.009 0.000 2.427 181 V HA 0.086 4.206 4.120 -0.000 0.000 0.268 181 V C 0.107 176.223 176.094 0.036 0.000 1.046 181 V CA -0.423 61.874 62.300 -0.004 0.000 0.970 181 V CB 0.982 32.728 31.823 -0.128 0.000 1.001 181 V HN 0.401 nan 8.190 nan 0.000 0.476 182 V N 8.690 128.661 119.914 0.095 0.000 2.370 182 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 182 V C -2.081 174.121 176.094 0.180 0.000 1.023 182 V CA -1.724 60.643 62.300 0.112 0.000 0.857 182 V CB 1.980 33.869 31.823 0.110 0.000 0.985 182 V HN 0.735 nan 8.190 nan 0.000 0.443 183 P HA 0.411 nan 4.420 nan 0.000 0.284 183 P C -0.719 176.873 177.300 0.485 0.000 1.253 183 P CA -0.270 63.057 63.100 0.379 0.000 0.800 183 P CB 1.815 33.673 31.700 0.263 0.000 0.961 184 S N 1.769 117.787 115.700 0.531 0.000 2.537 184 S HA 0.431 4.901 4.470 -0.000 0.000 0.271 184 S C -0.482 174.043 174.600 -0.125 0.000 1.148 184 S CA -0.817 57.551 58.200 0.280 0.000 0.868 184 S CB 1.202 64.537 63.200 0.225 0.000 1.115 184 S HN 0.304 nan 8.310 nan 0.000 0.461 185 R N 1.075 121.346 120.500 -0.382 0.000 2.652 185 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 185 R C 1.753 177.954 176.300 -0.165 0.000 1.129 185 R CA 0.142 55.965 56.100 -0.462 0.000 1.200 185 R CB 0.275 30.295 30.300 -0.467 0.000 1.146 185 R HN 0.607 nan 8.270 nan 0.000 0.581 186 V N -1.046 118.782 119.914 -0.144 0.000 2.427 186 V HA -0.076 4.043 4.120 -0.000 0.000 0.248 186 V C 1.695 177.829 176.094 0.068 0.000 1.051 186 V CA 2.042 64.329 62.300 -0.020 0.000 1.048 186 V CB -1.175 30.661 31.823 0.021 0.000 0.666 186 V HN 0.933 nan 8.190 nan 0.000 0.456 187 G N 0.807 109.626 108.800 0.032 0.000 2.404 187 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.214 187 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.214 187 G C 0.043 174.972 174.900 0.049 0.000 1.189 187 G CA 1.111 46.237 45.100 0.044 0.000 0.789 187 G HN 0.592 nan 8.290 nan 0.000 0.533 188 P HA -0.135 nan 4.420 nan 0.000 0.216 188 P C 1.597 178.937 177.300 0.066 0.000 1.150 188 P CA 1.226 64.348 63.100 0.036 0.000 0.837 188 P CB -0.137 31.578 31.700 0.026 0.000 0.786 189 H N 0.170 119.247 119.070 0.013 0.000 2.299 189 H HA -0.104 4.452 4.556 -0.000 0.000 0.302 189 H C 1.201 176.549 175.328 0.034 0.000 1.078 189 H CA 1.784 57.855 56.048 0.038 0.000 1.323 189 H CB -0.416 29.380 29.762 0.056 0.000 1.381 189 H HN -0.023 nan 8.280 nan 0.000 0.498 190 D N 0.727 121.226 120.400 0.166 0.000 2.178 190 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 190 D C 2.262 178.560 176.300 -0.003 0.000 0.980 190 D CA 1.169 55.231 54.000 0.104 0.000 0.842 190 D CB -0.481 40.420 40.800 0.168 0.000 0.948 190 D HN 0.488 nan 8.370 nan 0.000 0.472 191 A N 0.983 123.804 122.820 0.001 0.000 1.902 191 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 191 A C 2.298 179.844 177.584 -0.064 0.000 1.181 191 A CA 2.250 54.277 52.037 -0.015 0.000 0.623 191 A CB -0.677 18.322 19.000 -0.002 0.000 0.818 191 A HN 0.246 nan 8.150 nan 0.000 0.443 192 A N -0.244 122.513 122.820 -0.106 0.000 1.855 192 A HA 0.235 4.555 4.320 -0.000 0.000 0.215 192 A C 2.520 179.974 177.584 -0.216 0.000 1.191 192 A CA 1.951 53.905 52.037 -0.139 0.000 0.613 192 A CB -1.102 17.817 19.000 -0.135 0.000 0.829 192 A HN 1.088 nan 8.150 nan 0.000 0.442 193 A N -0.165 122.447 122.820 -0.348 0.000 1.972 193 A HA 0.169 4.489 4.320 -0.000 0.000 0.219 193 A C 2.435 179.669 177.584 -0.583 0.000 1.169 193 A CA 1.977 53.722 52.037 -0.486 0.000 0.635 193 A CB -0.896 17.759 19.000 -0.574 0.000 0.810 193 A HN 1.024 nan 8.150 nan 0.000 0.446 194 A N -0.025 122.626 122.820 -0.281 0.000 1.902 194 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 194 A C 2.277 179.820 177.584 -0.068 0.000 1.181 194 A CA 1.613 53.615 52.037 -0.057 0.000 0.623 194 A CB -0.402 18.627 19.000 0.049 0.000 0.818 194 A HN 0.576 nan 8.150 nan 0.000 0.443 195 R N -0.653 119.790 120.500 -0.095 0.000 2.057 195 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 195 R C 1.989 178.227 176.300 -0.105 0.000 1.136 195 R CA 1.684 57.738 56.100 -0.077 0.000 0.952 195 R CB -0.536 29.723 30.300 -0.069 0.000 0.848 195 R HN 0.560 nan 8.270 nan 0.000 0.430 196 V N -2.454 117.375 119.914 -0.142 0.000 3.608 196 V HA 0.122 4.242 4.120 -0.000 0.000 0.269 196 V C 1.389 177.392 176.094 -0.152 0.000 1.245 196 V CA 1.423 63.633 62.300 -0.151 0.000 1.138 196 V CB 0.878 32.617 31.823 -0.140 0.000 0.841 196 V HN 0.239 nan 8.190 nan 0.000 0.451 197 S N -0.685 114.920 115.700 -0.157 0.000 3.265 197 S HA 0.145 4.615 4.470 -0.000 0.000 0.259 197 S C 1.634 176.320 174.600 0.144 0.000 1.089 197 S CA 0.633 58.791 58.200 -0.070 0.000 0.811 197 S CB -0.250 62.905 63.200 -0.076 0.000 0.858 197 S HN 0.709 nan 8.310 nan 0.000 0.452 198 H N 0.798 119.930 119.070 0.104 0.000 2.307 198 H HA 0.110 4.665 4.556 -0.000 0.000 0.303 198 H C 2.119 177.495 175.328 0.079 0.000 1.073 198 H CA 1.393 57.514 56.048 0.121 0.000 1.338 198 H CB -0.070 29.722 29.762 0.050 0.000 1.389 198 H HN 0.260 nan 8.280 nan 0.000 0.503 199 L N 0.987 122.286 121.223 0.127 0.000 2.083 199 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 199 L C 2.053 178.930 176.870 0.012 0.000 1.083 199 L CA 1.648 56.520 54.840 0.054 0.000 0.752 199 L CB -0.680 41.386 42.059 0.011 0.000 0.899 199 L HN 0.172 nan 8.230 nan 0.000 0.433 200 T N -1.307 113.224 114.554 -0.038 0.000 2.665 200 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 200 T C 1.687 176.299 174.700 -0.147 0.000 1.035 200 T CA 2.123 64.141 62.100 -0.137 0.000 1.151 200 T CB -0.547 68.178 68.868 -0.238 0.000 0.862 200 T HN 0.556 nan 8.240 nan 0.000 0.438 201 H N 0.233 119.307 119.070 0.006 0.000 2.353 201 H HA 0.052 4.608 4.556 -0.000 0.000 0.300 201 H C 2.257 177.583 175.328 -0.003 0.000 1.090 201 H CA 1.058 57.109 56.048 0.005 0.000 1.327 201 H CB -0.115 29.664 29.762 0.028 0.000 1.383 201 H HN 0.187 nan 8.280 nan 0.000 0.508 202 I N 0.461 121.101 120.570 0.116 0.000 2.179 202 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 202 I C 2.136 178.269 176.117 0.027 0.000 1.088 202 I CA 1.315 62.651 61.300 0.061 0.000 1.357 202 I CB -0.875 37.154 38.000 0.050 0.000 1.051 202 I HN 0.312 nan 8.210 nan 0.000 0.409 203 L N 0.568 121.795 121.223 0.006 0.000 2.083 203 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 203 L C 2.829 179.681 176.870 -0.030 0.000 1.083 203 L CA 1.195 56.028 54.840 -0.013 0.000 0.752 203 L CB -0.738 41.304 42.059 -0.028 0.000 0.899 203 L HN 0.177 nan 8.230 nan 0.000 0.433 204 A N -0.091 122.703 122.820 -0.043 0.000 1.902 204 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 204 A C 2.228 179.786 177.584 -0.045 0.000 1.181 204 A CA 1.451 53.448 52.037 -0.068 0.000 0.623 204 A CB -0.309 18.646 19.000 -0.074 0.000 0.818 204 A HN 0.365 nan 8.150 nan 0.000 0.443 205 E N -0.198 120.000 120.200 -0.004 0.000 2.051 205 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 205 E C 2.153 178.756 176.600 0.004 0.000 0.991 205 E CA 1.770 58.173 56.400 0.004 0.000 0.799 205 E CB -1.095 28.617 29.700 0.019 0.000 0.748 205 E HN 0.608 nan 8.360 nan 0.000 0.449 206 T N 2.361 116.919 114.554 0.006 0.000 2.720 206 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 206 T C 1.961 176.675 174.700 0.023 0.000 1.037 206 T CA 1.254 63.362 62.100 0.015 0.000 1.144 206 T CB -0.346 68.531 68.868 0.014 0.000 0.864 206 T HN 0.032 nan 8.240 nan 0.000 0.444 207 L N 1.343 122.570 121.223 0.006 0.000 2.056 207 L HA 0.146 4.486 4.340 -0.000 0.000 0.207 207 L C 2.598 179.511 176.870 0.072 0.000 1.078 207 L CA 1.748 56.605 54.840 0.028 0.000 0.749 207 L CB -1.022 41.011 42.059 -0.044 0.000 0.901 207 L HN 0.221 nan 8.230 nan 0.000 0.433 208 A N -0.311 122.510 122.820 0.001 0.000 1.933 208 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 208 A C 2.260 179.912 177.584 0.114 0.000 1.175 208 A CA 2.066 54.139 52.037 0.059 0.000 0.628 208 A CB -0.814 18.183 19.000 -0.004 0.000 0.814 208 A HN 0.518 nan 8.150 nan 0.000 0.444 209 I N -0.526 120.085 120.570 0.069 0.000 2.163 209 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 209 I C 2.309 178.466 176.117 0.066 0.000 1.081 209 I CA 1.103 62.438 61.300 0.058 0.000 1.353 209 I CB -0.359 37.663 38.000 0.037 0.000 1.054 209 I HN 0.138 nan 8.210 nan 0.000 0.407 210 V N 1.140 121.097 119.914 0.072 0.000 2.469 210 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 210 V C 2.508 178.646 176.094 0.072 0.000 1.064 210 V CA 2.145 64.485 62.300 0.065 0.000 1.066 210 V CB -1.455 30.406 31.823 0.064 0.000 0.667 210 V HN 0.598 nan 8.190 nan 0.000 0.461 211 G N -0.263 108.617 108.800 0.133 0.000 2.394 211 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.214 211 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.214 211 G C 1.295 176.215 174.900 0.033 0.000 1.176 211 G CA 0.994 46.141 45.100 0.078 0.000 0.786 211 G HN 0.570 nan 8.290 nan 0.000 0.533 212 D N 0.811 121.261 120.400 0.082 0.000 2.149 212 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 212 D C 2.173 178.486 176.300 0.023 0.000 0.990 212 D CA 1.132 55.161 54.000 0.049 0.000 0.839 212 D CB -0.171 40.664 40.800 0.058 0.000 0.948 212 D HN 0.124 nan 8.370 nan 0.000 0.460 213 N N -0.194 118.521 118.700 0.026 0.000 2.205 213 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 213 N C 1.798 177.309 175.510 0.003 0.000 1.015 213 N CA 1.272 54.331 53.050 0.015 0.000 0.862 213 N CB -0.748 37.749 38.487 0.018 0.000 0.986 213 N HN 0.348 nan 8.380 nan 0.000 0.429 214 G N -0.640 108.156 108.800 -0.006 0.000 2.598 214 G HA2 0.247 4.207 3.960 -0.000 0.000 0.215 214 G HA3 0.247 4.207 3.960 -0.000 0.000 0.215 214 G C 0.864 175.750 174.900 -0.023 0.000 1.131 214 G CA 0.750 45.838 45.100 -0.020 0.000 0.785 214 G HN 0.631 nan 8.290 nan 0.000 0.539 215 G N -0.601 108.188 108.800 -0.017 0.000 2.593 215 G HA2 0.116 4.076 3.960 -0.000 0.000 0.237 215 G HA3 0.116 4.076 3.960 -0.000 0.000 0.237 215 G C 1.257 176.142 174.900 -0.025 0.000 1.312 215 G CA 0.877 45.968 45.100 -0.016 0.000 0.896 215 G HN 1.168 nan 8.290 nan 0.000 0.574 216 A N -1.352 121.455 122.820 -0.020 0.000 1.865 216 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 216 A C 2.661 180.225 177.584 -0.034 0.000 1.191 216 A CA 3.101 55.124 52.037 -0.023 0.000 0.623 216 A CB -0.500 18.490 19.000 -0.016 0.000 0.826 216 A HN 1.724 nan 8.150 nan 0.000 0.444 217 L N 0.030 121.232 121.223 -0.034 0.000 2.042 217 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 217 L C 2.638 179.470 176.870 -0.064 0.000 1.076 217 L CA 2.523 57.338 54.840 -0.041 0.000 0.749 217 L CB -0.756 41.282 42.059 -0.035 0.000 0.893 217 L HN 0.333 nan 8.230 nan 0.000 0.432 218 S N -0.650 115.005 115.700 -0.075 0.000 2.356 218 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 218 S C 1.900 176.395 174.600 -0.176 0.000 1.032 218 S CA 1.614 59.741 58.200 -0.122 0.000 1.005 218 S CB -0.405 62.727 63.200 -0.114 0.000 0.867 218 S HN 0.451 nan 8.310 nan 0.000 0.449 219 L N 0.793 121.938 121.223 -0.130 0.000 2.201 219 L HA -0.052 4.288 4.340 -0.000 0.000 0.212 219 L C 2.618 179.433 176.870 -0.092 0.000 1.105 219 L CA 0.911 55.678 54.840 -0.122 0.000 0.775 219 L CB -0.517 41.513 42.059 -0.048 0.000 0.913 219 L HN 0.315 nan 8.230 nan 0.000 0.440 220 S N 0.231 115.888 115.700 -0.071 0.000 2.371 220 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 220 S C 1.857 176.422 174.600 -0.059 0.000 1.029 220 S CA 0.851 59.021 58.200 -0.050 0.000 0.978 220 S CB -0.042 63.136 63.200 -0.037 0.000 0.833 220 S HN 0.341 nan 8.310 nan 0.000 0.466 221 L N 1.408 122.583 121.223 -0.080 0.000 2.478 221 L HA 0.250 4.590 4.340 -0.000 0.000 0.223 221 L C 1.179 177.988 176.870 -0.101 0.000 1.140 221 L CA -0.040 54.754 54.840 -0.077 0.000 0.842 221 L CB -0.736 41.280 42.059 -0.073 0.000 0.953 221 L HN 0.271 nan 8.230 nan 0.000 0.452 222 A N 0.599 123.319 122.820 -0.167 0.000 2.531 222 A HA 0.489 4.809 4.320 -0.000 0.000 0.236 222 A C 0.396 177.956 177.584 -0.040 0.000 1.062 222 A CA 0.617 52.528 52.037 -0.210 0.000 0.760 222 A CB 0.245 18.979 19.000 -0.444 0.000 0.995 222 A HN 0.318 nan 8.150 nan 0.000 0.501 223 A N 1.493 124.330 122.820 0.028 0.000 2.686 223 A HA 0.741 5.061 4.320 -0.000 0.000 0.263 223 A C 1.458 179.097 177.584 0.092 0.000 1.264 223 A CA 0.110 52.178 52.037 0.051 0.000 0.799 223 A CB -0.296 18.721 19.000 0.027 0.000 1.363 223 A HN 1.659 nan 8.150 nan 0.000 0.507 224 G N 0.088 108.925 108.800 0.061 0.000 2.505 224 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 224 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 224 G C 1.771 176.708 174.900 0.061 0.000 1.145 224 G CA 2.352 47.484 45.100 0.054 0.000 0.761 224 G HN 1.431 nan 8.290 nan 0.000 0.571 225 S N -0.575 115.167 115.700 0.071 0.000 2.368 225 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 225 S C 2.195 176.848 174.600 0.088 0.000 1.030 225 S CA 1.461 59.700 58.200 0.066 0.000 0.999 225 S CB -0.644 62.595 63.200 0.065 0.000 0.844 225 S HN 0.461 nan 8.310 nan 0.000 0.459 226 Y N 2.490 122.788 120.300 -0.004 0.000 2.163 226 Y HA 0.074 4.624 4.550 -0.000 0.000 0.288 226 Y C 2.675 178.572 175.900 -0.005 0.000 1.136 226 Y CA 1.386 59.484 58.100 -0.004 0.000 1.147 226 Y CB -0.318 38.140 38.460 -0.003 0.000 0.987 226 Y HN 0.114 nan 8.280 nan 0.000 0.509 227 R N 0.110 120.678 120.500 0.112 0.000 2.096 227 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 227 R C 1.724 177.988 176.300 -0.060 0.000 1.139 227 R CA 1.979 58.091 56.100 0.021 0.000 0.952 227 R CB -0.437 29.894 30.300 0.052 0.000 0.854 227 R HN 0.402 nan 8.270 nan 0.000 0.436 228 D N -0.404 119.972 120.400 -0.040 0.000 2.117 228 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 228 D C 1.845 178.086 176.300 -0.097 0.000 0.982 228 D CA 1.241 55.209 54.000 -0.054 0.000 0.828 228 D CB -0.247 40.537 40.800 -0.027 0.000 0.967 228 D HN 0.031 nan 8.370 nan 0.000 0.464 229 S N -0.611 115.014 115.700 -0.124 0.000 2.481 229 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 229 S C 1.740 176.209 174.600 -0.218 0.000 0.996 229 S CA 1.256 59.364 58.200 -0.152 0.000 0.942 229 S CB -0.060 63.066 63.200 -0.123 0.000 0.768 229 S HN 0.477 nan 8.310 nan 0.000 0.520 230 T N -1.249 113.123 114.554 -0.304 0.000 3.092 230 T HA 0.299 4.649 4.350 -0.000 0.000 0.258 230 T C 1.280 175.880 174.700 -0.166 0.000 1.031 230 T CA -0.400 61.520 62.100 -0.299 0.000 0.925 230 T CB 0.139 68.686 68.868 -0.535 0.000 1.036 230 T HN 0.185 nan 8.240 nan 0.000 0.544 231 R N 1.766 122.191 120.500 -0.125 0.000 2.070 231 R HA -0.075 4.265 4.340 -0.000 0.000 0.233 231 R C 2.290 178.568 176.300 -0.037 0.000 1.137 231 R CA 2.030 58.088 56.100 -0.069 0.000 0.945 231 R CB -0.638 29.628 30.300 -0.056 0.000 0.845 231 R HN 0.445 nan 8.270 nan 0.000 0.430 232 V N -1.562 118.329 119.914 -0.039 0.000 3.241 232 V HA 0.088 4.208 4.120 -0.000 0.000 0.269 232 V C 1.880 178.034 176.094 0.100 0.000 1.151 232 V CA 1.433 63.756 62.300 0.039 0.000 1.158 232 V CB -0.539 31.257 31.823 -0.046 0.000 0.764 232 V HN 0.350 nan 8.190 nan 0.000 0.508 233 A N 0.973 123.807 122.820 0.024 0.000 2.209 233 A HA 0.282 4.602 4.320 -0.000 0.000 0.212 233 A C 2.175 179.768 177.584 0.016 0.000 1.158 233 A CA 1.080 53.130 52.037 0.022 0.000 0.742 233 A CB -0.859 18.128 19.000 -0.022 0.000 0.790 233 A HN 0.686 nan 8.150 nan 0.000 0.472 234 G N -0.184 108.624 108.800 0.013 0.000 2.551 234 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 234 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 234 G C 1.090 175.998 174.900 0.013 0.000 1.137 234 G CA 0.948 46.053 45.100 0.009 0.000 0.798 234 G HN 0.645 nan 8.290 nan 0.000 0.536 235 T N -1.313 113.258 114.554 0.029 0.000 2.734 235 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 235 T C -0.008 174.686 174.700 -0.010 0.000 1.057 235 T CA -0.497 61.610 62.100 0.012 0.000 1.047 235 T CB 1.123 70.001 68.868 0.016 0.000 0.991 235 T HN 0.044 nan 8.240 nan 0.000 0.540 236 D N 1.587 121.971 120.400 -0.026 0.000 2.390 236 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 236 D C -1.393 174.883 176.300 -0.040 0.000 1.144 236 D CA -1.863 52.120 54.000 -0.028 0.000 0.880 236 D CB 1.426 42.209 40.800 -0.028 0.000 1.182 236 D HN 0.253 nan 8.370 nan 0.000 0.451 237 P HA -0.106 nan 4.420 nan 0.000 0.216 237 P C 1.286 178.559 177.300 -0.044 0.000 1.150 237 P CA 1.129 64.209 63.100 -0.033 0.000 0.843 237 P CB 0.119 31.807 31.700 -0.021 0.000 0.787 238 G N -0.203 108.574 108.800 -0.039 0.000 2.440 238 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.218 238 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.218 238 G C 1.486 176.352 174.900 -0.057 0.000 1.154 238 G CA 0.691 45.766 45.100 -0.041 0.000 0.767 238 G HN 0.237 nan 8.290 nan 0.000 0.552 239 L N 0.140 121.322 121.223 -0.068 0.000 2.044 239 L HA -0.035 4.304 4.340 -0.000 0.000 0.205 239 L C 2.995 179.781 176.870 -0.139 0.000 1.075 239 L CA 0.359 55.144 54.840 -0.092 0.000 0.747 239 L CB -0.661 41.346 42.059 -0.087 0.000 0.903 239 L HN 0.071 nan 8.230 nan 0.000 0.435 240 V N 0.147 119.969 119.914 -0.154 0.000 2.392 240 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 240 V C 2.637 178.645 176.094 -0.142 0.000 1.059 240 V CA 1.793 63.979 62.300 -0.190 0.000 1.051 240 V CB -0.733 31.013 31.823 -0.129 0.000 0.658 240 V HN 0.421 nan 8.190 nan 0.000 0.455 241 R N 0.100 120.539 120.500 -0.102 0.000 2.075 241 R HA 0.084 4.424 4.340 -0.000 0.000 0.232 241 R C 1.465 177.703 176.300 -0.103 0.000 1.126 241 R CA 0.872 56.920 56.100 -0.086 0.000 0.963 241 R CB -0.407 29.858 30.300 -0.059 0.000 0.858 241 R HN 0.539 nan 8.270 nan 0.000 0.435 245 E N 2.112 122.237 120.200 -0.126 0.000 2.072 245 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 245 E C 1.857 178.415 176.600 -0.070 0.000 0.985 245 E CA 1.598 57.952 56.400 -0.078 0.000 0.801 245 E CB -0.076 29.587 29.700 -0.062 0.000 0.750 245 E HN 0.583 nan 8.360 nan 0.000 0.452 246 S N 1.101 116.748 115.700 -0.089 0.000 2.383 246 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 246 S C 1.443 176.022 174.600 -0.036 0.000 1.030 246 S CA 1.171 59.336 58.200 -0.059 0.000 1.002 246 S CB -0.140 63.021 63.200 -0.066 0.000 0.829 246 S HN 0.145 nan 8.310 nan 0.000 0.467 247 N N 0.227 118.889 118.700 -0.063 0.000 2.467 247 N HA 0.443 5.183 4.740 -0.000 0.000 0.278 247 N C 0.799 176.317 175.510 0.012 0.000 1.306 247 N CA 0.276 53.330 53.050 0.006 0.000 0.905 247 N CB 0.005 38.537 38.487 0.075 0.000 1.236 247 N HN 0.186 nan 8.380 nan 0.000 0.509 248 A N -0.420 122.395 122.820 -0.010 0.000 1.908 248 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 248 A C 2.087 179.680 177.584 0.014 0.000 1.181 248 A CA 1.930 53.965 52.037 -0.003 0.000 0.627 248 A CB -1.097 17.897 19.000 -0.011 0.000 0.818 248 A HN 0.407 nan 8.150 nan 0.000 0.445 249 G N 0.115 108.926 108.800 0.018 0.000 2.552 249 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 249 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 249 G C -0.255 174.661 174.900 0.027 0.000 1.240 249 G CA 1.307 46.419 45.100 0.020 0.000 0.796 249 G HN 0.487 nan 8.290 nan 0.000 0.568 250 P HA -0.055 nan 4.420 nan 0.000 0.219 250 P C 1.946 179.275 177.300 0.048 0.000 1.146 250 P CA 0.427 63.553 63.100 0.043 0.000 0.808 250 P CB -0.053 31.681 31.700 0.057 0.000 0.779 251 L N -0.569 120.693 121.223 0.064 0.000 2.056 251 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 251 L C 2.121 179.014 176.870 0.038 0.000 1.078 251 L CA 1.800 56.681 54.840 0.068 0.000 0.749 251 L CB -1.203 40.903 42.059 0.078 0.000 0.901 251 L HN -0.184 nan 8.230 nan 0.000 0.433 252 V N -0.228 119.702 119.914 0.026 0.000 2.343 252 V HA -0.307 3.812 4.120 -0.000 0.000 0.247 252 V C 2.579 178.681 176.094 0.013 0.000 1.051 252 V CA 1.970 64.279 62.300 0.016 0.000 1.036 252 V CB -0.688 31.140 31.823 0.010 0.000 0.654 252 V HN 0.458 nan 8.190 nan 0.000 0.451 253 K N 0.247 120.656 120.400 0.014 0.000 2.063 253 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 253 K C 2.311 178.916 176.600 0.008 0.000 1.048 253 K CA 1.553 57.845 56.287 0.009 0.000 0.928 253 K CB -0.424 32.082 32.500 0.010 0.000 0.713 253 K HN 0.490 nan 8.250 nan 0.000 0.442 254 A N 1.295 124.122 122.820 0.012 0.000 1.873 254 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 254 A C 2.084 179.673 177.584 0.009 0.000 1.186 254 A CA 1.122 53.163 52.037 0.008 0.000 0.616 254 A CB -0.560 18.446 19.000 0.010 0.000 0.823 254 A HN 0.230 nan 8.150 nan 0.000 0.442 255 L N 0.128 121.360 121.223 0.014 0.000 2.131 255 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 255 L C 1.392 178.267 176.870 0.009 0.000 1.092 255 L CA 2.362 57.210 54.840 0.013 0.000 0.759 255 L CB -0.731 41.338 42.059 0.017 0.000 0.903 255 L HN 0.320 nan 8.230 nan 0.000 0.435 256 D N -0.467 119.937 120.400 0.006 0.000 2.178 256 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 256 D C 2.096 178.398 176.300 0.004 0.000 0.974 256 D CA 1.059 55.060 54.000 0.002 0.000 0.841 256 D CB 0.077 40.876 40.800 -0.002 0.000 0.953 256 D HN 0.514 nan 8.370 nan 0.000 0.478 257 E N 0.376 120.579 120.200 0.005 0.000 2.072 257 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 257 E C 2.093 178.699 176.600 0.011 0.000 0.985 257 E CA 0.855 57.259 56.400 0.006 0.000 0.801 257 E CB -0.021 29.681 29.700 0.003 0.000 0.750 257 E HN 0.190 nan 8.360 nan 0.000 0.452 258 A N 1.381 124.206 122.820 0.009 0.000 1.883 258 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 258 A C 2.212 179.809 177.584 0.023 0.000 1.186 258 A CA 1.148 53.192 52.037 0.012 0.000 0.624 258 A CB -0.680 18.325 19.000 0.008 0.000 0.822 258 A HN 0.128 nan 8.150 nan 0.000 0.444 259 L N -0.910 120.326 121.223 0.023 0.000 2.093 259 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 259 L C 3.089 179.991 176.870 0.054 0.000 1.085 259 L CA 0.923 55.784 54.840 0.034 0.000 0.755 259 L CB -0.563 41.507 42.059 0.017 0.000 0.904 259 L HN 0.443 nan 8.230 nan 0.000 0.435 260 A N 0.516 123.359 122.820 0.037 0.000 1.877 260 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 260 A C 2.221 179.854 177.584 0.082 0.000 1.186 260 A CA 1.577 53.645 52.037 0.052 0.000 0.620 260 A CB -0.656 18.359 19.000 0.025 0.000 0.822 260 A HN 0.331 nan 8.150 nan 0.000 0.443 261 I N -0.471 120.131 120.570 0.053 0.000 2.179 261 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 261 I C 2.366 178.511 176.117 0.048 0.000 1.088 261 I CA 1.169 62.495 61.300 0.044 0.000 1.357 261 I CB -0.322 37.694 38.000 0.026 0.000 1.051 261 I HN 0.278 nan 8.210 nan 0.000 0.409 262 L N -0.282 120.972 121.223 0.053 0.000 2.141 262 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 262 L C 2.657 179.565 176.870 0.063 0.000 1.094 262 L CA 1.279 56.147 54.840 0.047 0.000 0.763 262 L CB -0.714 41.371 42.059 0.044 0.000 0.908 262 L HN 0.326 nan 8.230 nan 0.000 0.437 263 H N 0.027 119.099 119.070 0.004 0.000 2.326 263 H HA -0.220 4.336 4.556 -0.000 0.000 0.301 263 H C 2.186 177.517 175.328 0.004 0.000 1.081 263 H CA 1.982 58.033 56.048 0.004 0.000 1.334 263 H CB 0.217 29.982 29.762 0.004 0.000 1.385 263 H HN 0.210 nan 8.280 nan 0.000 0.504 264 E N 0.190 120.417 120.200 0.045 0.000 2.085 264 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 264 E C 2.255 178.822 176.600 -0.054 0.000 0.994 264 E CA 1.409 57.803 56.400 -0.011 0.000 0.801 264 E CB -0.492 29.232 29.700 0.039 0.000 0.743 264 E HN 0.576 nan 8.360 nan 0.000 0.453 265 A N 0.718 123.520 122.820 -0.030 0.000 1.908 265 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 265 A C 2.259 179.808 177.584 -0.058 0.000 1.181 265 A CA 1.790 53.809 52.037 -0.030 0.000 0.627 265 A CB -0.595 18.399 19.000 -0.009 0.000 0.818 265 A HN 0.244 nan 8.150 nan 0.000 0.445 266 R N -0.248 120.197 120.500 -0.093 0.000 2.066 266 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 266 R C 2.086 178.299 176.300 -0.146 0.000 1.131 266 R CA 1.586 57.618 56.100 -0.113 0.000 0.955 266 R CB -0.312 29.910 30.300 -0.130 0.000 0.851 266 R HN 0.689 nan 8.270 nan 0.000 0.432 267 E N -0.832 119.229 120.200 -0.231 0.000 2.086 267 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 267 E C 1.872 178.417 176.600 -0.092 0.000 1.012 267 E CA 1.380 57.674 56.400 -0.178 0.000 0.812 267 E CB -0.298 29.295 29.700 -0.178 0.000 0.743 267 E HN 0.592 nan 8.360 nan 0.000 0.453 268 G N 1.082 109.838 108.800 -0.074 0.000 2.418 268 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 268 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 268 G C 1.567 176.445 174.900 -0.036 0.000 1.158 268 G CA 0.439 45.513 45.100 -0.043 0.000 0.771 268 G HN 0.096 nan 8.290 nan 0.000 0.545 269 L N 1.186 122.385 121.223 -0.040 0.000 2.291 269 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 269 L C 2.741 179.593 176.870 -0.029 0.000 1.120 269 L CA 1.432 56.254 54.840 -0.030 0.000 0.799 269 L CB -0.258 41.785 42.059 -0.027 0.000 0.925 269 L HN 0.361 nan 8.230 nan 0.000 0.446 270 T N -3.011 111.520 114.554 -0.038 0.000 3.144 270 T HA 0.393 4.743 4.350 -0.000 0.000 0.249 270 T C 0.681 175.365 174.700 -0.027 0.000 1.089 270 T CA 0.026 62.107 62.100 -0.032 0.000 0.989 270 T CB -0.052 68.793 68.868 -0.039 0.000 0.992 270 T HN 0.168 nan 8.240 nan 0.000 0.540 271 A N 1.007 123.812 122.820 -0.026 0.000 2.313 271 A HA 0.675 4.995 4.320 -0.000 0.000 0.261 271 A C 1.720 179.296 177.584 -0.014 0.000 1.090 271 A CA 0.142 52.167 52.037 -0.019 0.000 0.807 271 A CB -0.213 18.776 19.000 -0.019 0.000 1.055 271 A HN 0.429 nan 8.150 nan 0.000 0.492 272 E N 0.089 120.283 120.200 -0.011 0.000 2.114 272 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 272 E C 0.835 177.429 176.600 -0.009 0.000 1.008 272 E CA 1.790 58.185 56.400 -0.009 0.000 0.810 272 E CB -0.395 29.300 29.700 -0.007 0.000 0.739 272 E HN 0.617 nan 8.360 nan 0.000 0.456 273 Q N 0.433 120.227 119.800 -0.010 0.000 2.425 273 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 273 Q C -2.555 173.437 176.000 -0.012 0.000 1.032 273 Q CA -2.137 53.660 55.803 -0.010 0.000 0.798 273 Q CB 1.704 30.436 28.738 -0.009 0.000 1.210 273 Q HN 0.245 nan 8.270 nan 0.000 0.491 274 P HA 0.027 nan 4.420 nan 0.000 0.264 274 P C -0.383 176.909 177.300 -0.014 0.000 1.193 274 P CA 0.260 63.351 63.100 -0.015 0.000 0.763 274 P CB 0.540 32.232 31.700 -0.014 0.000 0.810 275 N N 3.301 121.992 118.700 -0.015 0.000 2.455 275 N HA 0.248 4.988 4.740 -0.000 0.000 0.285 275 N C -0.937 174.565 175.510 -0.013 0.000 1.080 275 N CA -0.611 52.431 53.050 -0.013 0.000 0.932 275 N CB 1.349 39.830 38.487 -0.011 0.000 1.610 275 N HN 0.291 nan 8.380 nan 0.000 0.493 276 I N 0.300 120.864 120.570 -0.010 0.000 3.083 276 I HA 0.384 4.554 4.170 -0.000 0.000 0.336 276 I C 0.869 176.985 176.117 -0.002 0.000 1.497 276 I CA -0.569 60.727 61.300 -0.007 0.000 0.936 276 I CB 0.704 38.701 38.000 -0.006 0.000 1.671 276 I HN 0.344 nan 8.210 nan 0.000 0.535 277 E N 1.528 121.726 120.200 -0.002 0.000 2.033 277 E HA -0.319 4.031 4.350 -0.000 0.000 0.199 277 E C 1.789 178.395 176.600 0.010 0.000 1.011 277 E CA 2.322 58.723 56.400 0.001 0.000 0.815 277 E CB 0.055 29.755 29.700 -0.000 0.000 0.755 277 E HN 0.796 nan 8.360 nan 0.000 0.451 278 Q N 0.633 120.439 119.800 0.010 0.000 2.045 278 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 278 Q C 2.350 178.364 176.000 0.022 0.000 0.991 278 Q CA 1.776 57.589 55.803 0.017 0.000 0.851 278 Q CB -0.236 28.510 28.738 0.014 0.000 0.911 278 Q HN 0.224 nan 8.270 nan 0.000 0.418 279 L N 0.369 121.603 121.223 0.018 0.000 2.042 279 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 279 L C 2.212 179.102 176.870 0.032 0.000 1.076 279 L CA 2.308 57.161 54.840 0.022 0.000 0.749 279 L CB -0.793 41.275 42.059 0.014 0.000 0.893 279 L HN 0.335 nan 8.230 nan 0.000 0.432 280 A N -1.139 121.699 122.820 0.029 0.000 1.872 280 A HA -0.216 4.104 4.320 -0.000 0.000 0.214 280 A C 2.095 179.720 177.584 0.068 0.000 1.187 280 A CA 1.729 53.788 52.037 0.037 0.000 0.614 280 A CB -0.915 18.090 19.000 0.009 0.000 0.826 280 A HN 0.513 nan 8.150 nan 0.000 0.442 281 D N -0.487 119.948 120.400 0.058 0.000 2.117 281 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 281 D C 1.734 178.106 176.300 0.120 0.000 0.982 281 D CA 1.260 55.315 54.000 0.092 0.000 0.828 281 D CB -0.113 40.722 40.800 0.059 0.000 0.967 281 D HN 0.344 nan 8.370 nan 0.000 0.464 282 N N -0.330 118.415 118.700 0.075 0.000 2.120 282 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 282 N C 1.819 177.365 175.510 0.060 0.000 1.024 282 N CA 1.394 54.479 53.050 0.058 0.000 0.852 282 N CB -0.823 37.687 38.487 0.037 0.000 1.003 282 N HN 0.269 nan 8.380 nan 0.000 0.424 283 G N -0.302 108.540 108.800 0.070 0.000 2.433 283 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 283 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 283 G C 1.528 176.482 174.900 0.091 0.000 1.186 283 G CA 0.817 45.956 45.100 0.064 0.000 0.779 283 G HN 0.374 nan 8.290 nan 0.000 0.543 284 Y N 1.269 121.574 120.300 0.009 0.000 2.128 284 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 284 Y C 2.964 178.875 175.900 0.018 0.000 1.154 284 Y CA 2.127 60.235 58.100 0.013 0.000 1.149 284 Y CB -0.274 38.192 38.460 0.010 0.000 0.976 284 Y HN 0.116 nan 8.280 nan 0.000 0.505 285 R N -0.644 119.841 120.500 -0.025 0.000 2.075 285 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 285 R C 2.526 178.758 176.300 -0.112 0.000 1.126 285 R CA 1.524 57.559 56.100 -0.108 0.000 0.963 285 R CB -0.309 30.004 30.300 0.022 0.000 0.858 285 R HN 0.277 nan 8.270 nan 0.000 0.435 286 S N 0.127 115.797 115.700 -0.049 0.000 2.355 286 S HA -0.151 4.319 4.470 -0.000 0.000 0.222 286 S C 1.762 176.348 174.600 -0.024 0.000 1.031 286 S CA 1.355 59.539 58.200 -0.027 0.000 0.993 286 S CB -0.226 62.968 63.200 -0.010 0.000 0.859 286 S HN 0.209 nan 8.310 nan 0.000 0.453 287 R N 1.772 122.244 120.500 -0.047 0.000 2.096 287 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 287 R C 1.815 178.088 176.300 -0.045 0.000 1.127 287 R CA 1.319 57.409 56.100 -0.016 0.000 0.968 287 R CB -0.836 29.450 30.300 -0.024 0.000 0.861 287 R HN 0.297 nan 8.270 nan 0.000 0.440 288 I N 0.622 121.067 120.570 -0.209 0.000 2.252 288 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 288 I C 2.196 178.246 176.117 -0.112 0.000 1.102 288 I CA 1.316 62.480 61.300 -0.227 0.000 1.385 288 I CB -0.919 36.841 38.000 -0.401 0.000 1.064 288 I HN 0.250 nan 8.210 nan 0.000 0.414 289 R N -0.437 120.018 120.500 -0.074 0.000 2.096 289 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 289 R C 2.366 178.665 176.300 -0.001 0.000 1.127 289 R CA 1.577 57.657 56.100 -0.033 0.000 0.968 289 R CB -0.556 29.736 30.300 -0.014 0.000 0.861 289 R HN 0.344 nan 8.270 nan 0.000 0.440 290 Y N 1.984 122.241 120.300 -0.072 0.000 2.114 290 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 290 Y C 1.909 177.777 175.900 -0.054 0.000 1.143 290 Y CA 1.616 59.682 58.100 -0.058 0.000 1.135 290 Y CB -0.239 38.187 38.460 -0.056 0.000 0.980 290 Y HN 0.017 nan 8.280 nan 0.000 0.499 291 E N 0.272 120.344 120.200 -0.212 0.000 2.070 291 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 291 E C 2.385 178.837 176.600 -0.246 0.000 1.004 291 E CA 1.197 57.432 56.400 -0.274 0.000 0.805 291 E CB -0.453 29.190 29.700 -0.095 0.000 0.744 291 E HN 0.599 nan 8.360 nan 0.000 0.451 292 A N 1.986 124.708 122.820 -0.164 0.000 1.927 292 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 292 A C 1.939 179.439 177.584 -0.140 0.000 1.185 292 A CA 1.909 53.872 52.037 -0.124 0.000 0.639 292 A CB -0.683 18.264 19.000 -0.089 0.000 0.820 292 A HN 0.298 nan 8.150 nan 0.000 0.451 293 R N -1.093 119.299 120.500 -0.180 0.000 2.978 293 R HA 0.471 4.811 4.340 -0.000 0.000 0.298 293 R C -0.249 175.914 176.300 -0.229 0.000 1.296 293 R CA 0.497 56.500 56.100 -0.162 0.000 1.181 293 R CB 0.047 30.282 30.300 -0.108 0.000 1.348 293 R HN 0.295 nan 8.270 nan 0.000 0.585 294 S N -1.179 114.358 115.700 -0.272 0.000 4.247 294 S HA 0.571 5.041 4.470 -0.000 0.000 0.246 294 S C -0.283 174.211 174.600 -0.178 0.000 1.061 294 S CA -0.263 57.779 58.200 -0.264 0.000 1.277 294 S CB 0.629 63.548 63.200 -0.469 0.000 1.801 294 S HN 0.457 nan 8.310 nan 0.000 0.614 295 G N 0.324 109.024 108.800 -0.166 0.000 2.569 295 G HA2 0.604 4.563 3.960 -0.000 0.000 0.300 295 G HA3 0.604 4.563 3.960 -0.000 0.000 0.300 295 G C -0.198 174.649 174.900 -0.089 0.000 1.269 295 G CA 0.308 45.348 45.100 -0.099 0.000 0.959 295 G HN 0.873 nan 8.290 nan 0.000 0.478 310 S N 3.776 119.437 115.700 -0.066 0.000 2.582 310 S HA 0.268 4.738 4.470 -0.000 0.000 0.249 310 S C 0.574 175.144 174.600 -0.050 0.000 1.072 310 S CA -0.485 57.682 58.200 -0.054 0.000 1.115 310 S CB -0.098 63.068 63.200 -0.057 0.000 0.790 310 S HN 0.622 nan 8.310 nan 0.000 0.459 311 R N 3.083 123.556 120.500 -0.045 0.000 2.537 311 R HA 0.196 4.536 4.340 -0.000 0.000 0.280 311 R C -2.270 174.007 176.300 -0.040 0.000 1.058 311 R CA -1.163 54.914 56.100 -0.039 0.000 1.057 311 R CB -0.102 30.181 30.300 -0.028 0.000 0.973 311 R HN 0.202 nan 8.270 nan 0.000 0.438 312 P HA 0.022 nan 4.420 nan 0.000 0.272 312 P C -0.870 176.394 177.300 -0.059 0.000 1.240 312 P CA -0.223 62.845 63.100 -0.053 0.000 0.791 312 P CB 0.847 32.507 31.700 -0.068 0.000 0.978 313 V N 2.733 122.609 119.914 -0.062 0.000 2.482 313 V HA 0.356 4.476 4.120 -0.000 0.000 0.295 313 V C -1.168 174.874 176.094 -0.087 0.000 1.026 313 V CA -0.799 61.458 62.300 -0.073 0.000 0.856 313 V CB 1.104 32.887 31.823 -0.067 0.000 1.001 313 V HN 0.219 nan 8.190 nan 0.000 0.424 314 L N 6.963 128.128 121.223 -0.097 0.000 2.309 314 L HA 0.646 4.986 4.340 -0.000 0.000 0.282 314 L C 0.384 177.166 176.870 -0.147 0.000 1.036 314 L CA -0.121 54.663 54.840 -0.093 0.000 0.806 314 L CB 1.693 43.709 42.059 -0.070 0.000 1.220 314 L HN 0.608 nan 8.230 nan 0.000 0.429 315 R N 3.800 124.188 120.500 -0.187 0.000 2.215 315 R HA 0.552 4.892 4.340 -0.000 0.000 0.336 315 R C -0.911 175.178 176.300 -0.352 0.000 0.996 315 R CA -0.415 55.450 56.100 -0.392 0.000 0.847 315 R CB 0.625 30.611 30.300 -0.524 0.000 1.127 315 R HN 0.499 nan 8.270 nan 0.000 0.465 316 L N 2.912 123.952 121.223 -0.305 0.000 2.399 316 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 316 L C -0.012 176.611 176.870 -0.412 0.000 1.114 316 L CA -0.572 54.185 54.840 -0.138 0.000 0.804 316 L CB 0.799 42.919 42.059 0.102 0.000 1.146 316 L HN 0.616 nan 8.230 nan 0.000 0.451 317 H N 0.483 119.544 119.070 -0.015 0.000 2.448 317 H HA 0.265 4.821 4.556 -0.000 0.000 0.237 317 H C -2.404 172.701 175.328 -0.372 0.000 1.391 317 H CA -1.697 54.291 56.048 -0.101 0.000 1.477 317 H CB 0.295 30.052 29.762 -0.009 0.000 1.520 317 H HN 0.320 nan 8.280 nan 0.000 0.502 318 P HA -0.047 nan 4.420 nan 0.000 0.263 318 P C 1.259 178.107 177.300 -0.752 0.000 1.168 318 P CA 1.750 63.969 63.100 -1.468 0.000 0.759 318 P CB 0.873 31.975 31.700 -0.996 0.000 0.782 319 G N 1.828 110.214 108.800 -0.691 0.000 2.611 319 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.208 319 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.208 319 G C 0.228 175.140 174.900 0.020 0.000 1.201 319 G CA 0.058 45.064 45.100 -0.156 0.000 0.739 319 G HN 0.627 nan 8.290 nan 0.000 0.528 320 T N 5.021 119.584 114.554 0.016 0.000 2.946 320 T HA 0.432 4.782 4.350 -0.000 0.000 0.312 320 T C -2.035 172.814 174.700 0.248 0.000 1.066 320 T CA 0.207 62.376 62.100 0.115 0.000 1.138 320 T CB 1.018 69.949 68.868 0.105 0.000 1.014 320 T HN 0.257 nan 8.240 nan 0.000 0.544 321 P HA 0.043 nan 4.420 nan 0.000 0.265 321 P C 0.364 177.755 177.300 0.151 0.000 1.187 321 P CA 0.209 63.394 63.100 0.141 0.000 0.766 321 P CB 0.180 31.925 31.700 0.075 0.000 0.820 322 N N 0.049 118.800 118.700 0.085 0.000 2.708 322 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 322 N C 0.946 176.483 175.510 0.045 0.000 1.123 322 N CA 1.064 54.125 53.050 0.018 0.000 0.739 322 N CB -1.815 36.690 38.487 0.029 0.000 1.113 322 N HN 0.713 nan 8.380 nan 0.000 0.561 323 W N 0.675 121.981 121.300 0.011 0.000 2.402 323 W HA -0.060 4.600 4.660 -0.000 0.000 0.286 323 W C 1.292 177.803 176.519 -0.013 0.000 1.221 323 W CA 1.192 58.545 57.345 0.013 0.000 1.257 323 W CB -0.812 28.658 29.460 0.016 0.000 1.120 323 W HN 0.052 nan 8.180 nan 0.000 0.551 324 E N 1.455 121.066 120.200 -0.983 0.000 2.097 324 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 324 E C 2.211 178.699 176.600 -0.185 0.000 1.000 324 E CA 3.035 58.893 56.400 -0.903 0.000 0.804 324 E CB -0.574 28.617 29.700 -0.848 0.000 0.740 324 E HN 0.042 nan 8.360 nan 0.000 0.454 325 K N 0.139 120.516 120.400 -0.039 0.000 2.209 325 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 325 K C 2.002 178.604 176.600 0.004 0.000 1.048 325 K CA 0.990 57.303 56.287 0.044 0.000 0.940 325 K CB -0.294 32.223 32.500 0.029 0.000 0.729 325 K HN 0.260 nan 8.250 nan 0.000 0.451 326 Q N -0.029 119.782 119.800 0.018 0.000 2.224 326 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 326 Q C 2.128 178.121 176.000 -0.010 0.000 0.970 326 Q CA 1.064 56.915 55.803 0.080 0.000 0.865 326 Q CB -0.301 28.517 28.738 0.134 0.000 0.922 326 Q HN 0.435 nan 8.270 nan 0.000 0.445 327 L N -0.224 120.889 121.223 -0.184 0.000 2.056 327 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 327 L C 2.282 178.960 176.870 -0.320 0.000 1.078 327 L CA 0.835 55.393 54.840 -0.471 0.000 0.749 327 L CB -0.339 41.019 42.059 -1.168 0.000 0.901 327 L HN 0.164 nan 8.230 nan 0.000 0.433 328 I N -1.190 119.274 120.570 -0.177 0.000 2.315 328 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 328 I C 2.547 178.699 176.117 0.059 0.000 1.117 328 I CA 1.230 62.513 61.300 -0.029 0.000 1.404 328 I CB -0.509 37.371 38.000 -0.199 0.000 1.071 328 I HN 0.369 nan 8.210 nan 0.000 0.419 329 H N 0.994 120.028 119.070 -0.059 0.000 2.387 329 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 329 H C 2.281 177.603 175.328 -0.010 0.000 1.090 329 H CA 1.229 57.261 56.048 -0.028 0.000 1.332 329 H CB 0.378 30.127 29.762 -0.021 0.000 1.386 329 H HN 0.349 nan 8.280 nan 0.000 0.516 330 A N 0.747 123.555 122.820 -0.021 0.000 1.929 330 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 330 A C 2.278 179.868 177.584 0.010 0.000 1.176 330 A CA 1.375 53.376 52.037 -0.060 0.000 0.628 330 A CB -0.433 18.548 19.000 -0.032 0.000 0.816 330 A HN 0.626 nan 8.150 nan 0.000 0.444 331 E N -0.364 119.883 120.200 0.078 0.000 2.051 331 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 331 E C 1.908 178.550 176.600 0.071 0.000 0.991 331 E CA 1.772 58.249 56.400 0.128 0.000 0.799 331 E CB -0.168 29.661 29.700 0.216 0.000 0.748 331 E HN 0.550 nan 8.360 nan 0.000 0.449 332 T N 1.340 115.928 114.554 0.056 0.000 2.788 332 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 332 T C 1.797 176.510 174.700 0.021 0.000 1.044 332 T CA 1.012 63.137 62.100 0.043 0.000 1.139 332 T CB -0.062 68.846 68.868 0.066 0.000 0.867 332 T HN 0.174 nan 8.240 nan 0.000 0.454 333 L N 0.084 121.301 121.223 -0.011 0.000 2.529 333 L HA 0.290 4.630 4.340 -0.000 0.000 0.223 333 L C 1.898 178.753 176.870 -0.025 0.000 1.113 333 L CA 0.262 55.077 54.840 -0.041 0.000 0.861 333 L CB -0.377 41.605 42.059 -0.127 0.000 1.012 333 L HN 0.469 nan 8.230 nan 0.000 0.461 334 G N 0.963 109.762 108.800 -0.001 0.000 2.198 334 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 334 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 334 G C 0.395 175.293 174.900 -0.003 0.000 1.025 334 G CA 0.212 45.320 45.100 0.014 0.000 0.769 334 G HN 0.497 nan 8.290 nan 0.000 0.507 335 A N 0.018 122.821 122.820 -0.028 0.000 2.425 335 A HA 0.673 4.993 4.320 -0.000 0.000 0.249 335 A C 1.029 178.602 177.584 -0.019 0.000 1.084 335 A CA 0.469 52.478 52.037 -0.046 0.000 0.781 335 A CB 0.238 19.180 19.000 -0.097 0.000 1.019 335 A HN 1.215 nan 8.150 nan 0.000 0.490 336 R N 1.707 122.193 120.500 -0.023 0.000 2.577 336 R HA 0.704 5.044 4.340 -0.000 0.000 0.269 336 R C -0.270 176.005 176.300 -0.041 0.000 1.084 336 R CA -0.408 55.682 56.100 -0.016 0.000 1.163 336 R CB 0.471 30.761 30.300 -0.017 0.000 1.100 336 R HN 0.786 nan 8.270 nan 0.000 0.547 337 I N -2.408 118.134 120.570 -0.047 0.000 2.892 337 I HA 0.542 4.712 4.170 -0.000 0.000 0.306 337 I C -1.045 174.995 176.117 -0.128 0.000 1.078 337 I CA -1.131 60.122 61.300 -0.079 0.000 1.032 337 I CB 2.752 40.738 38.000 -0.023 0.000 1.229 337 I HN 0.544 nan 8.210 nan 0.000 0.435 338 E N 4.209 124.284 120.200 -0.209 0.000 2.241 338 E HA 0.330 4.680 4.350 -0.000 0.000 0.263 338 E C -1.124 175.239 176.600 -0.395 0.000 0.882 338 E CA -0.587 55.648 56.400 -0.275 0.000 0.769 338 E CB 2.871 32.373 29.700 -0.331 0.000 1.185 338 E HN 0.655 nan 8.360 nan 0.000 0.415 339 V N 1.280 121.059 119.914 -0.225 0.000 2.364 339 V HA 0.566 4.686 4.120 -0.000 0.000 0.272 339 V C -0.368 175.753 176.094 0.044 0.000 1.036 339 V CA -0.397 61.800 62.300 -0.171 0.000 0.880 339 V CB -0.015 31.762 31.823 -0.076 0.000 0.991 339 V HN 0.304 nan 8.190 nan 0.000 0.460 340 F N 0.000 119.818 119.950 -0.220 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.927 58.000 -0.122 0.000 1.383 340 F CB 0.000 38.953 39.000 -0.079 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574