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 2de6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVDEAILK RVKGWAPYVD AKLGFRNHWY PVMFSKEINE GEPKTLKLLG DATA SEQUENCE ENLLVNRIDG KLYCLKDRCL HRGVQLSVKV ECKTKSTITC WYHAWTYRWE DATA SEQUENCE DGVLCDILTN PTSAQIGRQK LKTYPVQEAK GCVFIYLGDG DPPPLARDTP DATA SEQUENCE PNFLDDDMEI LGKNQIIKSN WRLAVENGFD PSHIYIHKDS ILVKDNDLAL DATA SEQUENCE PLGFAPGGDR KQQTRVVDDD VVGRKGVYDL IGEHGVPVFE GTIGGEVVRE DATA SEQUENCE GAYGEKIVAN DISIWLPGVL KVNPFPNPDM MQFEWYVPID ENTHYYFQTL DATA SEQUENCE GKPCANDEER KKYEQEFESK WKPMALEGFN NDDIWAREAM VDFYADDKGW DATA SEQUENCE VNEILFESDE AIVAWRKLAS EHNQGIQTQA HVSGLEHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 A N 2.233 125.079 122.820 0.042 0.000 2.360 2 A HA -0.156 4.164 4.320 -0.001 0.000 0.289 2 A C 0.106 177.707 177.584 0.029 0.000 1.437 2 A CA 0.962 53.017 52.037 0.029 0.000 0.734 2 A CB -1.494 17.523 19.000 0.028 0.000 1.145 2 A HN 0.905 nan 8.150 nan 0.000 0.374 3 N N -1.270 117.443 118.700 0.022 0.000 2.210 3 N HA 0.259 4.998 4.740 -0.001 0.000 0.203 3 N C 0.005 175.524 175.510 0.015 0.000 1.175 3 N CA 1.045 54.108 53.050 0.021 0.000 0.894 3 N CB 0.989 39.486 38.487 0.017 0.000 1.041 3 N HN 0.538 nan 8.380 nan 0.000 0.506 4 V N 0.857 120.776 119.914 0.007 0.000 2.914 4 V HA 0.192 4.311 4.120 -0.001 0.000 0.314 4 V C -0.168 175.932 176.094 0.011 0.000 1.084 4 V CA -1.220 61.087 62.300 0.011 0.000 0.963 4 V CB 2.732 34.550 31.823 -0.008 0.000 1.025 4 V HN -0.000 nan 8.190 nan 0.000 0.432 5 D N 1.564 121.975 120.400 0.018 0.000 2.586 5 D HA -0.076 4.564 4.640 -0.001 0.000 0.234 5 D C 0.994 177.298 176.300 0.006 0.000 1.132 5 D CA 0.481 54.489 54.000 0.013 0.000 0.860 5 D CB 1.327 42.137 40.800 0.016 0.000 1.159 5 D HN 0.708 nan 8.370 nan 0.000 0.490 6 E N 3.255 123.456 120.200 0.002 0.000 2.160 6 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 6 E C 1.789 178.385 176.600 -0.006 0.000 0.991 6 E CA 1.565 57.963 56.400 -0.003 0.000 0.810 6 E CB -0.191 29.507 29.700 -0.003 0.000 0.742 6 E HN 0.582 nan 8.360 nan 0.000 0.466 7 A N 0.068 122.886 122.820 -0.003 0.000 1.933 7 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 7 A C 2.232 179.813 177.584 -0.004 0.000 1.175 7 A CA 1.355 53.389 52.037 -0.005 0.000 0.628 7 A CB -0.516 18.483 19.000 -0.002 0.000 0.814 7 A HN 0.320 nan 8.150 nan 0.000 0.444 8 I N -0.533 120.040 120.570 0.005 0.000 2.277 8 I HA -0.183 3.986 4.170 -0.001 0.000 0.243 8 I C 2.242 178.356 176.117 -0.005 0.000 1.094 8 I CA 0.826 62.136 61.300 0.016 0.000 1.393 8 I CB -0.331 37.696 38.000 0.045 0.000 1.078 8 I HN 0.258 nan 8.210 nan 0.000 0.417 9 L N 0.775 121.988 121.223 -0.017 0.000 2.127 9 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 9 L C 2.573 179.411 176.870 -0.054 0.000 1.089 9 L CA 1.390 56.207 54.840 -0.038 0.000 0.757 9 L CB -0.612 41.429 42.059 -0.030 0.000 0.899 9 L HN 0.250 nan 8.230 nan 0.000 0.434 10 K N 0.338 120.714 120.400 -0.041 0.000 2.147 10 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 10 K C 2.258 178.820 176.600 -0.065 0.000 1.049 10 K CA 1.094 57.352 56.287 -0.047 0.000 0.936 10 K CB 0.114 32.595 32.500 -0.032 0.000 0.722 10 K HN 0.216 nan 8.250 nan 0.000 0.446 11 R N 0.123 120.587 120.500 -0.060 0.000 2.093 11 R HA -0.017 4.322 4.340 -0.001 0.000 0.224 11 R C 0.899 177.116 176.300 -0.138 0.000 1.101 11 R CA 1.041 57.098 56.100 -0.072 0.000 0.979 11 R CB 0.155 30.434 30.300 -0.035 0.000 0.877 11 R HN 0.095 nan 8.270 nan 0.000 0.441 12 V N 0.282 120.093 119.914 -0.173 0.000 2.008 12 V HA 0.171 4.290 4.120 -0.001 0.000 0.262 12 V C 0.569 176.399 176.094 -0.441 0.000 1.580 12 V CA -0.106 61.969 62.300 -0.375 0.000 1.515 12 V CB 0.307 31.935 31.823 -0.326 0.000 1.474 12 V HN 0.116 nan 8.190 nan 0.000 0.504 13 K N 2.502 122.690 120.400 -0.354 0.000 2.280 13 K HA -0.000 4.319 4.320 -0.001 0.000 0.202 13 K C 2.081 178.497 176.600 -0.307 0.000 1.047 13 K CA 1.286 57.415 56.287 -0.263 0.000 0.942 13 K CB -0.076 32.316 32.500 -0.180 0.000 0.739 13 K HN 0.747 nan 8.250 nan 0.000 0.457 14 G N 0.756 109.223 108.800 -0.554 0.000 2.511 14 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.217 14 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.217 14 G C 0.331 175.180 174.900 -0.085 0.000 1.133 14 G CA 0.356 45.215 45.100 -0.401 0.000 0.792 14 G HN 0.535 nan 8.290 nan 0.000 0.539 15 W N -2.453 118.826 121.300 -0.033 0.000 0.713 15 W HA 0.729 5.388 4.660 -0.002 0.000 0.303 15 W C 0.811 177.316 176.519 -0.023 0.000 0.842 15 W CA -0.976 56.339 57.345 -0.050 0.000 1.488 15 W CB -0.350 29.052 29.460 -0.095 0.000 1.267 15 W HN 0.054 nan 8.180 nan 0.000 0.498 16 A N 1.155 123.975 122.820 -0.001 0.000 1.908 16 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 16 A C -0.226 177.387 177.584 0.048 0.000 1.181 16 A CA 2.211 54.242 52.037 -0.010 0.000 0.627 16 A CB -1.513 17.456 19.000 -0.051 0.000 0.818 16 A HN 0.278 nan 8.150 nan 0.000 0.445 17 P HA -0.183 nan 4.420 nan 0.000 0.216 17 P C 1.437 178.859 177.300 0.202 0.000 1.150 17 P CA 1.284 64.463 63.100 0.131 0.000 0.837 17 P CB -0.168 31.608 31.700 0.125 0.000 0.786 18 Y N 0.192 120.540 120.300 0.079 0.000 2.181 18 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 18 Y C 2.034 177.792 175.900 -0.236 0.000 1.146 18 Y CA 1.325 59.430 58.100 0.008 0.000 1.164 18 Y CB -0.952 37.450 38.460 -0.096 0.000 0.982 18 Y HN -0.291 nan 8.280 nan 0.000 0.515 19 V N 0.342 120.105 119.914 -0.251 0.000 2.626 19 V HA -0.232 3.887 4.120 -0.001 0.000 0.252 19 V C 1.854 177.690 176.094 -0.430 0.000 1.067 19 V CA 2.167 64.069 62.300 -0.663 0.000 1.081 19 V CB -0.615 30.930 31.823 -0.463 0.000 0.686 19 V HN 0.376 nan 8.190 nan 0.000 0.468 20 D N 0.567 120.851 120.400 -0.193 0.000 2.277 20 D HA -0.000 4.639 4.640 -0.001 0.000 0.208 20 D C 1.566 177.815 176.300 -0.085 0.000 0.962 20 D CA 0.870 54.812 54.000 -0.097 0.000 0.865 20 D CB -0.066 40.726 40.800 -0.013 0.000 0.939 20 D HN 0.398 nan 8.370 nan 0.000 0.510 21 A N 0.615 123.359 122.820 -0.127 0.000 2.810 21 A HA 0.061 4.380 4.320 -0.001 0.000 0.247 21 A C 1.649 179.186 177.584 -0.079 0.000 1.576 21 A CA -0.086 51.873 52.037 -0.129 0.000 1.294 21 A CB -0.731 18.091 19.000 -0.296 0.000 0.976 21 A HN 0.131 nan 8.150 nan 0.000 0.631 22 K N -0.045 120.323 120.400 -0.053 0.000 2.147 22 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 22 K C 0.933 177.619 176.600 0.143 0.000 1.049 22 K CA 1.312 57.616 56.287 0.028 0.000 0.936 22 K CB -0.151 32.362 32.500 0.021 0.000 0.722 22 K HN 0.651 nan 8.250 nan 0.000 0.446 23 L N 0.097 121.352 121.223 0.052 0.000 2.592 23 L HA 0.246 4.586 4.340 -0.001 0.000 0.227 23 L C 0.753 177.512 176.870 -0.185 0.000 1.127 23 L CA 0.004 54.833 54.840 -0.018 0.000 0.884 23 L CB 0.063 42.104 42.059 -0.030 0.000 1.065 23 L HN 0.393 nan 8.230 nan 0.000 0.457 24 G N -0.056 108.597 108.800 -0.246 0.000 2.655 24 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.680 24 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.680 24 G C -0.955 173.658 174.900 -0.479 0.000 1.302 24 G CA -0.967 43.687 45.100 -0.743 0.000 0.872 24 G HN -0.101 nan 8.290 nan 0.000 0.540 25 F N 0.973 120.813 119.950 -0.184 0.000 2.415 25 F HA 0.670 5.196 4.527 -0.001 0.000 0.348 25 F C 1.137 176.999 175.800 0.105 0.000 1.119 25 F CA -0.653 57.367 58.000 0.032 0.000 1.069 25 F CB 1.644 40.701 39.000 0.094 0.000 1.124 25 F HN 0.662 nan 8.300 nan 0.000 0.472 26 R N 2.377 122.993 120.500 0.194 0.000 2.637 26 R HA 0.230 4.570 4.340 -0.001 0.000 0.269 26 R C 0.172 176.459 176.300 -0.023 0.000 1.089 26 R CA -0.110 55.983 56.100 -0.011 0.000 1.177 26 R CB 0.351 30.528 30.300 -0.204 0.000 1.091 26 R HN 0.789 nan 8.270 nan 0.000 0.540 27 N N 1.634 120.157 118.700 -0.295 0.000 2.783 27 N HA -0.185 4.554 4.740 -0.001 0.000 0.247 27 N C -1.474 173.695 175.510 -0.569 0.000 1.089 27 N CA 0.887 53.621 53.050 -0.526 0.000 0.690 27 N CB -1.285 37.074 38.487 -0.214 0.000 0.991 27 N HN 0.581 nan 8.380 nan 0.000 0.552 28 H N -1.746 117.078 119.070 -0.410 0.000 2.980 28 H HA 0.287 4.842 4.556 -0.001 0.000 0.367 28 H C -0.258 174.856 175.328 -0.357 0.000 1.206 28 H CA -0.417 55.500 56.048 -0.218 0.000 1.126 28 H CB 0.805 30.405 29.762 -0.269 0.000 1.838 28 H HN 0.034 nan 8.280 nan 0.000 0.552 29 W N 1.232 122.533 121.300 0.001 0.000 2.316 29 W HA 0.339 4.999 4.660 -0.001 0.000 0.321 29 W C -0.644 175.717 176.519 -0.264 0.000 1.203 29 W CA -0.073 57.286 57.345 0.024 0.000 1.214 29 W CB 0.535 30.037 29.460 0.070 0.000 1.169 29 W HN 0.340 nan 8.180 nan 0.000 0.561 30 Y N 2.854 123.364 120.300 0.349 0.000 2.421 30 Y HA 0.335 4.885 4.550 -0.001 0.000 0.339 30 Y C -2.099 173.600 175.900 -0.334 0.000 0.996 30 Y CA -2.894 55.227 58.100 0.036 0.000 1.046 30 Y CB 1.900 40.332 38.460 -0.045 0.000 1.226 30 Y HN 0.109 nan 8.280 nan 0.000 0.445 31 P HA 0.182 nan 4.420 nan 0.000 0.285 31 P C 0.147 176.742 177.300 -1.174 0.000 1.259 31 P CA -0.176 61.889 63.100 -1.726 0.000 0.794 31 P CB 2.297 32.164 31.700 -3.055 0.000 0.940 32 V N 0.083 119.450 119.914 -0.911 0.000 3.497 32 V HA 0.356 4.476 4.120 -0.001 0.000 0.272 32 V C 0.558 176.301 176.094 -0.585 0.000 1.474 32 V CA 0.224 62.107 62.300 -0.695 0.000 1.025 32 V CB -0.570 31.019 31.823 -0.389 0.000 0.820 32 V HN 0.620 nan 8.190 nan 0.000 0.437 33 M N -1.329 118.018 119.600 -0.421 0.000 3.012 33 M HA 0.656 5.135 4.480 -0.001 0.000 0.272 33 M C -2.112 174.007 176.300 -0.302 0.000 1.187 33 M CA -0.579 54.579 55.300 -0.238 0.000 0.813 33 M CB 1.553 34.072 32.600 -0.134 0.000 1.626 33 M HN -0.118 nan 8.290 nan 0.000 0.507 34 F N 0.793 120.764 119.950 0.034 0.000 2.397 34 F HA 0.524 5.050 4.527 -0.001 0.000 0.331 34 F C 1.575 177.372 175.800 -0.006 0.000 1.090 34 F CA 0.030 58.043 58.000 0.021 0.000 1.065 34 F CB 1.876 40.864 39.000 -0.020 0.000 1.184 34 F HN 0.777 nan 8.300 nan 0.000 0.499 35 S N 0.986 116.786 115.700 0.168 0.000 2.374 35 S HA -0.263 4.206 4.470 -0.001 0.000 0.227 35 S C 1.923 176.569 174.600 0.078 0.000 1.037 35 S CA 1.876 60.127 58.200 0.085 0.000 1.024 35 S CB -0.418 62.824 63.200 0.070 0.000 0.861 35 S HN 0.692 nan 8.310 nan 0.000 0.456 36 K N 1.288 121.747 120.400 0.098 0.000 2.442 36 K HA 0.001 4.320 4.320 -0.001 0.000 0.198 36 K C 1.249 177.885 176.600 0.059 0.000 1.042 36 K CA 1.156 57.477 56.287 0.058 0.000 0.958 36 K CB -0.159 32.361 32.500 0.033 0.000 0.766 36 K HN 0.363 nan 8.250 nan 0.000 0.474 37 E N 0.665 120.916 120.200 0.086 0.000 2.435 37 E HA 0.103 4.452 4.350 -0.001 0.000 0.195 37 E C 0.106 176.734 176.600 0.047 0.000 1.029 37 E CA 0.140 56.584 56.400 0.072 0.000 0.865 37 E CB 0.283 30.042 29.700 0.098 0.000 0.833 37 E HN 0.361 nan 8.360 nan 0.000 0.510 38 I N 1.587 122.178 120.570 0.035 0.000 2.439 38 I HA 0.218 4.387 4.170 -0.001 0.000 0.285 38 I C -1.270 174.851 176.117 0.008 0.000 1.021 38 I CA -0.690 60.621 61.300 0.018 0.000 1.091 38 I CB 0.862 38.868 38.000 0.010 0.000 1.242 38 I HN -0.161 nan 8.210 nan 0.000 0.439 39 N N 4.903 123.606 118.700 0.005 0.000 2.485 39 N HA 0.202 4.941 4.740 -0.001 0.000 0.280 39 N C -0.723 174.778 175.510 -0.015 0.000 1.205 39 N CA -0.597 52.452 53.050 -0.001 0.000 0.959 39 N CB 1.100 39.590 38.487 0.005 0.000 1.206 39 N HN 0.562 nan 8.380 nan 0.000 0.545 40 E N 0.062 120.253 120.200 -0.014 0.000 2.652 40 E HA 0.112 4.461 4.350 -0.001 0.000 0.255 40 E C 0.770 177.352 176.600 -0.030 0.000 0.952 40 E CA 0.942 57.328 56.400 -0.023 0.000 0.947 40 E CB -0.385 29.309 29.700 -0.010 0.000 0.912 40 E HN 0.730 nan 8.360 nan 0.000 0.489 41 G N 4.184 112.948 108.800 -0.061 0.000 2.225 41 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.267 41 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.267 41 G C -0.262 174.619 174.900 -0.033 0.000 1.024 41 G CA 0.592 45.656 45.100 -0.061 0.000 0.784 41 G HN 0.559 nan 8.290 nan 0.000 0.507 42 E N 0.438 120.617 120.200 -0.037 0.000 2.795 42 E HA 0.281 4.630 4.350 -0.001 0.000 0.226 42 E C -2.634 173.967 176.600 0.000 0.000 1.088 42 E CA -1.954 54.446 56.400 -0.000 0.000 0.812 42 E CB 1.508 31.214 29.700 0.010 0.000 1.328 42 E HN 0.200 nan 8.360 nan 0.000 0.410 43 P HA -0.070 nan 4.420 nan 0.000 0.265 43 P C -0.603 176.755 177.300 0.095 0.000 1.187 43 P CA 0.345 63.484 63.100 0.064 0.000 0.766 43 P CB 0.617 32.440 31.700 0.206 0.000 0.820 44 K N 1.352 121.814 120.400 0.104 0.000 2.316 44 K HA 0.515 4.834 4.320 -0.001 0.000 0.251 44 K C -0.463 176.214 176.600 0.129 0.000 0.934 44 K CA -0.618 55.729 56.287 0.100 0.000 0.802 44 K CB 1.282 33.825 32.500 0.071 0.000 1.171 44 K HN 0.472 nan 8.250 nan 0.000 0.426 45 T N 1.153 115.779 114.554 0.119 0.000 2.929 45 T HA 0.723 5.072 4.350 -0.001 0.000 0.284 45 T C -0.164 174.609 174.700 0.121 0.000 1.014 45 T CA -0.854 61.321 62.100 0.125 0.000 1.051 45 T CB 0.789 69.724 68.868 0.111 0.000 1.028 45 T HN 0.604 nan 8.240 nan 0.000 0.485 46 L N -1.677 119.620 121.223 0.125 0.000 2.869 46 L HA 0.748 5.087 4.340 -0.001 0.000 0.265 46 L C -1.496 175.443 176.870 0.114 0.000 1.011 46 L CA -1.360 53.568 54.840 0.147 0.000 0.913 46 L CB 2.065 44.226 42.059 0.170 0.000 1.490 46 L HN 0.805 nan 8.230 nan 0.000 0.410 47 K N 1.623 122.086 120.400 0.104 0.000 2.376 47 K HA 0.771 5.091 4.320 -0.001 0.000 0.257 47 K C -1.972 174.642 176.600 0.024 0.000 0.939 47 K CA -0.673 55.639 56.287 0.041 0.000 0.809 47 K CB 1.971 34.472 32.500 0.003 0.000 1.121 47 K HN 0.694 nan 8.250 nan 0.000 0.425 48 L N 5.961 127.167 121.223 -0.028 0.000 2.409 48 L HA 0.391 4.731 4.340 -0.001 0.000 0.272 48 L C -0.732 176.025 176.870 -0.189 0.000 0.980 48 L CA -0.296 54.480 54.840 -0.107 0.000 0.826 48 L CB 1.402 43.388 42.059 -0.122 0.000 1.268 48 L HN 0.826 nan 8.230 nan 0.000 0.407 49 L N 5.811 126.880 121.223 -0.257 0.000 3.839 49 L HA -0.150 4.189 4.340 -0.001 0.000 0.416 49 L C 1.203 177.989 176.870 -0.140 0.000 1.195 49 L CA 1.593 56.278 54.840 -0.258 0.000 0.946 49 L CB -1.720 40.147 42.059 -0.319 0.000 1.891 49 L HN 1.158 nan 8.230 nan 0.000 0.963 50 G N -2.149 106.593 108.800 -0.096 0.000 2.199 50 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 50 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 50 G C 0.275 175.166 174.900 -0.016 0.000 0.982 50 G CA 0.372 45.447 45.100 -0.042 0.000 0.632 50 G HN 0.517 nan 8.290 nan 0.000 0.529 51 E N 1.067 121.252 120.200 -0.024 0.000 2.197 51 E HA 0.362 4.711 4.350 -0.001 0.000 0.281 51 E C -0.458 176.161 176.600 0.032 0.000 0.995 51 E CA -0.847 55.564 56.400 0.018 0.000 0.808 51 E CB 0.695 30.415 29.700 0.035 0.000 1.093 51 E HN 0.217 nan 8.360 nan 0.000 0.394 52 N N 3.337 122.069 118.700 0.053 0.000 2.458 52 N HA 0.238 4.977 4.740 -0.001 0.000 0.270 52 N C -0.629 174.937 175.510 0.092 0.000 1.102 52 N CA 0.180 53.270 53.050 0.066 0.000 0.967 52 N CB 0.772 39.298 38.487 0.065 0.000 1.078 52 N HN 0.328 nan 8.380 nan 0.000 0.471 53 L N 1.602 122.889 121.223 0.106 0.000 2.333 53 L HA 0.608 4.947 4.340 -0.001 0.000 0.263 53 L C -0.352 176.615 176.870 0.163 0.000 1.014 53 L CA -0.883 54.043 54.840 0.143 0.000 0.820 53 L CB 1.926 44.074 42.059 0.149 0.000 1.352 53 L HN 0.170 nan 8.230 nan 0.000 0.421 54 L N 1.651 123.002 121.223 0.213 0.000 2.385 54 L HA 0.668 5.008 4.340 -0.001 0.000 0.273 54 L C -1.109 175.992 176.870 0.386 0.000 0.990 54 L CA -0.726 54.289 54.840 0.292 0.000 0.821 54 L CB 2.475 44.739 42.059 0.342 0.000 1.279 54 L HN 0.252 nan 8.230 nan 0.000 0.412 55 V N 2.539 122.626 119.914 0.288 0.000 2.604 55 V HA 0.573 4.692 4.120 -0.001 0.000 0.305 55 V C -0.661 175.454 176.094 0.035 0.000 1.043 55 V CA -0.689 61.736 62.300 0.208 0.000 0.888 55 V CB 2.060 33.956 31.823 0.121 0.000 0.995 55 V HN 0.719 nan 8.190 nan 0.000 0.429 56 N N 2.611 121.210 118.700 -0.168 0.000 2.284 56 N HA 0.505 5.244 4.740 -0.001 0.000 0.289 56 N C -1.133 174.245 175.510 -0.220 0.000 1.179 56 N CA -0.830 51.968 53.050 -0.420 0.000 0.774 56 N CB 2.744 40.449 38.487 -1.304 0.000 1.548 56 N HN 0.688 nan 8.380 nan 0.000 0.473 57 R N 2.862 123.261 120.500 -0.167 0.000 2.343 57 R HA 0.567 4.906 4.340 -0.001 0.000 0.320 57 R C -1.009 175.257 176.300 -0.056 0.000 0.956 57 R CA -0.414 55.648 56.100 -0.064 0.000 0.836 57 R CB 0.374 30.648 30.300 -0.044 0.000 1.151 57 R HN 0.589 nan 8.270 nan 0.000 0.450 58 I N 4.377 124.980 120.570 0.054 0.000 2.447 58 I HA 0.175 4.345 4.170 -0.001 0.000 0.287 58 I C -0.477 175.704 176.117 0.106 0.000 1.023 58 I CA -0.682 60.646 61.300 0.046 0.000 1.083 58 I CB 2.039 40.037 38.000 -0.003 0.000 1.245 58 I HN 0.738 nan 8.210 nan 0.000 0.434 59 D N 5.250 125.679 120.400 0.049 0.000 2.772 59 D HA -0.197 4.442 4.640 -0.001 0.000 0.233 59 D C 1.185 177.511 176.300 0.043 0.000 1.143 59 D CA 1.684 55.713 54.000 0.048 0.000 0.700 59 D CB -0.808 40.031 40.800 0.065 0.000 1.076 59 D HN 1.172 nan 8.370 nan 0.000 0.430 60 G N -0.352 108.463 108.800 0.026 0.000 2.234 60 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.260 60 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.260 60 G C 0.390 175.283 174.900 -0.012 0.000 0.987 60 G CA 0.909 46.013 45.100 0.007 0.000 0.625 60 G HN 0.630 nan 8.290 nan 0.000 0.532 61 K N 0.528 120.925 120.400 -0.005 0.000 2.110 61 K HA 0.709 5.028 4.320 -0.001 0.000 0.263 61 K C 0.395 176.863 176.600 -0.220 0.000 0.975 61 K CA -0.888 55.327 56.287 -0.120 0.000 0.895 61 K CB 0.522 32.929 32.500 -0.155 0.000 1.060 61 K HN 0.169 nan 8.250 nan 0.000 0.448 62 L N 4.169 125.216 121.223 -0.294 0.000 2.334 62 L HA 0.360 4.700 4.340 -0.001 0.000 0.277 62 L C -0.903 175.694 176.870 -0.456 0.000 1.075 62 L CA -0.717 53.984 54.840 -0.232 0.000 0.804 62 L CB 0.551 42.556 42.059 -0.089 0.000 1.174 62 L HN 0.644 nan 8.230 nan 0.000 0.438 63 Y N 0.936 121.270 120.300 0.057 0.000 2.512 63 Y HA 0.449 4.998 4.550 -0.001 0.000 0.348 63 Y C -0.335 175.731 175.900 0.277 0.000 0.990 63 Y CA -0.661 57.549 58.100 0.182 0.000 1.033 63 Y CB 2.121 40.728 38.460 0.246 0.000 1.259 63 Y HN 0.477 nan 8.280 nan 0.000 0.461 64 C N 5.084 124.663 119.300 0.465 0.000 2.431 64 C HA 0.845 5.304 4.460 -0.001 0.000 0.321 64 C C -1.361 173.837 174.990 0.347 0.000 1.202 64 C CA -0.670 58.595 59.018 0.411 0.000 1.398 64 C CB -0.722 27.210 27.740 0.321 0.000 2.047 64 C HN 0.826 nan 8.230 nan 0.000 0.465 65 L N 4.595 125.995 121.223 0.296 0.000 2.354 65 L HA 0.553 4.893 4.340 -0.001 0.000 0.269 65 L C -0.204 176.703 176.870 0.061 0.000 1.005 65 L CA -0.674 54.200 54.840 0.058 0.000 0.819 65 L CB 1.790 43.730 42.059 -0.199 0.000 1.311 65 L HN 0.659 nan 8.230 nan 0.000 0.423 66 K N 0.980 121.371 120.400 -0.015 0.000 2.412 66 K HA -0.020 4.300 4.320 -0.001 0.000 0.281 66 K C -0.181 176.405 176.600 -0.023 0.000 1.027 66 K CA -0.235 56.072 56.287 0.034 0.000 0.989 66 K CB 0.601 33.101 32.500 -0.001 0.000 0.935 66 K HN 0.433 nan 8.250 nan 0.000 0.475 67 D N 4.443 124.866 120.400 0.039 0.000 2.845 67 D HA 0.069 4.709 4.640 -0.001 0.000 0.235 67 D C -0.980 175.336 176.300 0.026 0.000 1.158 67 D CA 0.116 54.138 54.000 0.038 0.000 0.990 67 D CB -0.245 40.608 40.800 0.089 0.000 1.094 67 D HN 0.458 nan 8.370 nan 0.000 0.486 68 R N 1.983 122.465 120.500 -0.030 0.000 2.585 68 R HA 0.214 4.554 4.340 -0.001 0.000 0.288 68 R C -1.290 174.960 176.300 -0.083 0.000 1.194 68 R CA -0.674 55.411 56.100 -0.024 0.000 1.006 68 R CB 0.357 30.653 30.300 -0.007 0.000 1.229 68 R HN 0.240 nan 8.270 nan 0.000 0.412 69 C N 5.089 124.352 119.300 -0.063 0.000 2.657 69 C HA 0.144 4.604 4.460 -0.001 0.000 0.420 69 C C 2.047 177.001 174.990 -0.061 0.000 1.323 69 C CA -0.286 58.697 59.018 -0.058 0.000 1.894 69 C CB -0.306 27.396 27.740 -0.064 0.000 2.681 69 C HN 0.971 nan 8.230 nan 0.000 0.613 70 L N 3.764 125.005 121.223 0.029 0.000 2.201 70 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 70 L C 2.463 179.272 176.870 -0.102 0.000 1.105 70 L CA 1.363 56.234 54.840 0.051 0.000 0.775 70 L CB -0.886 41.357 42.059 0.307 0.000 0.913 70 L HN 0.860 nan 8.230 nan 0.000 0.440 71 H N 0.717 119.420 119.070 -0.611 0.000 2.300 71 H HA -0.047 4.508 4.556 -0.001 0.000 0.302 71 H C 1.234 176.287 175.328 -0.458 0.000 1.049 71 H CA 1.029 56.529 56.048 -0.913 0.000 1.254 71 H CB 0.446 29.195 29.762 -1.688 0.000 1.396 71 H HN 0.054 nan 8.280 nan 0.000 0.518 72 R N -0.203 119.969 120.500 -0.547 0.000 2.546 72 R HA 0.148 4.487 4.340 -0.001 0.000 0.320 72 R C 0.768 176.976 176.300 -0.152 0.000 1.021 72 R CA 0.482 56.343 56.100 -0.399 0.000 1.088 72 R CB 0.569 30.616 30.300 -0.422 0.000 1.278 72 R HN 0.719 nan 8.270 nan 0.000 0.557 73 G N 1.422 110.149 108.800 -0.123 0.000 2.179 73 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.257 73 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.257 73 G C 0.417 175.322 174.900 0.009 0.000 1.010 73 G CA 0.608 45.680 45.100 -0.046 0.000 0.736 73 G HN 0.294 nan 8.290 nan 0.000 0.513 74 V N -3.088 116.841 119.914 0.026 0.000 2.953 74 V HA 0.674 4.794 4.120 -0.001 0.000 0.304 74 V C 0.554 176.731 176.094 0.140 0.000 1.073 74 V CA -0.873 61.503 62.300 0.127 0.000 1.064 74 V CB 1.315 33.262 31.823 0.206 0.000 1.047 74 V HN 0.341 nan 8.190 nan 0.000 0.478 75 Q N 1.433 121.364 119.800 0.218 0.000 2.288 75 Q HA 0.386 4.725 4.340 -0.001 0.000 0.258 75 Q C 0.869 177.072 176.000 0.338 0.000 0.957 75 Q CA -0.283 55.640 55.803 0.199 0.000 0.919 75 Q CB 1.530 30.363 28.738 0.158 0.000 1.185 75 Q HN 0.759 nan 8.270 nan 0.000 0.408 76 L N 1.451 122.816 121.223 0.236 0.000 2.127 76 L HA -0.228 4.111 4.340 -0.001 0.000 0.211 76 L C 2.258 179.353 176.870 0.375 0.000 1.089 76 L CA 1.363 56.384 54.840 0.300 0.000 0.757 76 L CB -0.507 41.644 42.059 0.154 0.000 0.899 76 L HN 0.677 nan 8.230 nan 0.000 0.434 77 S N -1.019 114.830 115.700 0.247 0.000 2.500 77 S HA -0.089 4.380 4.470 -0.001 0.000 0.239 77 S C 1.838 176.501 174.600 0.104 0.000 0.989 77 S CA 0.675 58.983 58.200 0.179 0.000 0.951 77 S CB -0.603 62.682 63.200 0.143 0.000 0.759 77 S HN 0.192 nan 8.310 nan 0.000 0.523 78 V N 1.124 121.090 119.914 0.087 0.000 2.469 78 V HA 0.021 4.140 4.120 -0.001 0.000 0.251 78 V C 1.292 177.209 176.094 -0.295 0.000 1.064 78 V CA 1.770 63.974 62.300 -0.160 0.000 1.066 78 V CB -0.679 30.939 31.823 -0.341 0.000 0.667 78 V HN 0.642 nan 8.190 nan 0.000 0.461 79 K N 0.110 120.369 120.400 -0.235 0.000 2.790 79 K HA 0.325 4.645 4.320 -0.001 0.000 0.253 79 K C -1.276 175.418 176.600 0.157 0.000 1.082 79 K CA -0.348 55.863 56.287 -0.127 0.000 1.067 79 K CB 1.618 33.929 32.500 -0.314 0.000 1.284 79 K HN 0.023 nan 8.250 nan 0.000 0.529 80 V N 3.393 123.395 119.914 0.147 0.000 2.529 80 V HA 0.079 4.199 4.120 -0.001 0.000 0.292 80 V C 0.107 176.315 176.094 0.191 0.000 1.028 80 V CA 0.401 62.822 62.300 0.203 0.000 1.074 80 V CB 0.961 32.894 31.823 0.184 0.000 0.958 80 V HN 0.701 nan 8.190 nan 0.000 0.481 81 E N 3.404 123.735 120.200 0.219 0.000 2.675 81 E HA 0.278 4.627 4.350 -0.001 0.000 0.236 81 E C -1.288 175.425 176.600 0.188 0.000 1.059 81 E CA -0.405 56.106 56.400 0.185 0.000 0.775 81 E CB 1.260 31.072 29.700 0.186 0.000 1.356 81 E HN 0.675 nan 8.360 nan 0.000 0.403 82 C N 3.150 122.566 119.300 0.194 0.000 2.168 82 C HA 0.192 4.652 4.460 -0.001 0.000 0.333 82 C C 1.544 176.625 174.990 0.152 0.000 1.106 82 C CA -0.491 58.660 59.018 0.221 0.000 1.574 82 C CB -0.601 27.296 27.740 0.261 0.000 2.055 82 C HN 0.661 nan 8.230 nan 0.000 0.473 83 K N 1.013 121.491 120.400 0.130 0.000 2.365 83 K HA 0.014 4.333 4.320 -0.001 0.000 0.197 83 K C 0.972 177.621 176.600 0.080 0.000 1.042 83 K CA 0.709 57.052 56.287 0.093 0.000 0.987 83 K CB 0.161 32.706 32.500 0.076 0.000 0.779 83 K HN 0.795 nan 8.250 nan 0.000 0.484 84 T N -3.184 111.427 114.554 0.096 0.000 2.883 84 T HA 0.246 4.595 4.350 -0.001 0.000 0.301 84 T C 0.555 175.315 174.700 0.100 0.000 1.158 84 T CA -1.015 61.132 62.100 0.079 0.000 1.007 84 T CB 2.465 71.370 68.868 0.061 0.000 1.186 84 T HN -0.123 nan 8.240 nan 0.000 0.499 85 K N 0.786 121.228 120.400 0.070 0.000 2.089 85 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 85 K C 1.880 178.525 176.600 0.075 0.000 1.048 85 K CA 2.160 58.481 56.287 0.056 0.000 0.926 85 K CB -0.390 32.128 32.500 0.031 0.000 0.714 85 K HN 0.723 nan 8.250 nan 0.000 0.448 86 S N -0.885 114.873 115.700 0.097 0.000 2.577 86 S HA 0.035 4.504 4.470 -0.001 0.000 0.219 86 S C 0.364 175.132 174.600 0.280 0.000 0.962 86 S CA -0.039 58.240 58.200 0.130 0.000 0.921 86 S CB 0.113 63.344 63.200 0.051 0.000 0.789 86 S HN 0.366 nan 8.310 nan 0.000 0.497 87 T N -0.972 113.760 114.554 0.297 0.000 2.865 87 T HA 0.753 5.102 4.350 -0.001 0.000 0.294 87 T C -0.936 173.913 174.700 0.249 0.000 1.119 87 T CA -0.949 61.272 62.100 0.202 0.000 1.007 87 T CB 1.637 70.551 68.868 0.076 0.000 1.225 87 T HN 0.300 nan 8.240 nan 0.000 0.515 88 I N 0.562 121.150 120.570 0.029 0.000 2.569 88 I HA 0.557 4.726 4.170 -0.001 0.000 0.290 88 I C -1.226 174.945 176.117 0.091 0.000 1.088 88 I CA -0.484 60.872 61.300 0.093 0.000 1.047 88 I CB 2.213 40.170 38.000 -0.071 0.000 1.237 88 I HN 0.819 nan 8.210 nan 0.000 0.421 89 T N 6.522 121.151 114.554 0.125 0.000 2.779 89 T HA 0.202 4.551 4.350 -0.001 0.000 0.280 89 T C -0.474 174.310 174.700 0.140 0.000 0.987 89 T CA -0.209 61.953 62.100 0.103 0.000 0.966 89 T CB 0.928 69.848 68.868 0.087 0.000 0.933 89 T HN 0.681 nan 8.240 nan 0.000 0.442 90 C N 6.228 125.600 119.300 0.120 0.000 2.642 90 C HA 0.129 4.588 4.460 -0.001 0.000 0.420 90 C C 2.078 177.056 174.990 -0.019 0.000 1.349 90 C CA -0.655 58.373 59.018 0.017 0.000 1.821 90 C CB -0.723 26.991 27.740 -0.043 0.000 2.637 90 C HN 1.049 nan 8.230 nan 0.000 0.605 91 W N 4.790 126.162 121.300 0.120 0.000 2.595 91 W HA -0.051 4.608 4.660 -0.001 0.000 0.257 91 W C 1.330 177.905 176.519 0.093 0.000 1.267 91 W CA 0.321 57.715 57.345 0.081 0.000 1.300 91 W CB -1.153 28.327 29.460 0.034 0.000 1.120 91 W HN 0.817 nan 8.180 nan 0.000 0.618 92 Y N 2.143 121.984 120.300 -0.766 0.000 2.159 92 Y HA -0.061 4.488 4.550 -0.001 0.000 0.285 92 Y C 1.478 177.009 175.900 -0.614 0.000 1.106 92 Y CA 1.605 59.226 58.100 -0.798 0.000 1.095 92 Y CB -0.931 36.789 38.460 -1.234 0.000 1.015 92 Y HN -0.024 nan 8.280 nan 0.000 0.491 93 H N -1.023 118.018 119.070 -0.049 0.000 2.567 93 H HA 0.544 5.099 4.556 -0.001 0.000 0.267 93 H C 0.857 176.248 175.328 0.106 0.000 1.148 93 H CA 0.229 56.275 56.048 -0.005 0.000 1.031 93 H CB 0.215 29.919 29.762 -0.098 0.000 1.691 93 H HN 0.293 nan 8.280 nan 0.000 0.588 94 A N -0.318 122.591 122.820 0.148 0.000 2.860 94 A HA -0.233 4.086 4.320 -0.001 0.000 0.267 94 A C -0.283 177.394 177.584 0.156 0.000 1.421 94 A CA 0.285 52.401 52.037 0.133 0.000 0.831 94 A CB -2.463 16.594 19.000 0.096 0.000 1.041 94 A HN 0.429 nan 8.150 nan 0.000 0.623 95 W N 0.259 121.460 121.300 -0.166 0.000 2.251 95 W HA 0.469 5.129 4.660 -0.001 0.000 0.327 95 W C 0.675 176.898 176.519 -0.493 0.000 1.361 95 W CA 1.011 58.147 57.345 -0.348 0.000 1.234 95 W CB 0.287 29.538 29.460 -0.349 0.000 1.212 95 W HN 0.316 nan 8.180 nan 0.000 0.557 96 T N 4.702 119.014 114.554 -0.403 0.000 2.797 96 T HA 0.488 4.838 4.350 -0.001 0.000 0.279 96 T C -1.149 173.238 174.700 -0.523 0.000 0.991 96 T CA -0.427 61.461 62.100 -0.353 0.000 0.979 96 T CB 0.656 69.427 68.868 -0.161 0.000 0.943 96 T HN 0.035 nan 8.240 nan 0.000 0.444 97 Y N 0.900 121.149 120.300 -0.084 0.000 2.485 97 Y HA 0.550 5.099 4.550 -0.001 0.000 0.345 97 Y C 0.779 176.565 175.900 -0.190 0.000 0.998 97 Y CA -1.390 56.628 58.100 -0.137 0.000 1.059 97 Y CB 1.374 39.724 38.460 -0.184 0.000 1.234 97 Y HN 0.304 nan 8.280 nan 0.000 0.461 98 R N 1.126 121.640 120.500 0.022 0.000 2.308 98 R HA 0.068 4.407 4.340 -0.001 0.000 0.305 98 R C -0.173 176.102 176.300 -0.042 0.000 1.053 98 R CA -0.329 55.767 56.100 -0.007 0.000 0.957 98 R CB 0.721 31.030 30.300 0.015 0.000 1.022 98 R HN 0.898 nan 8.270 nan 0.000 0.461 99 W N 1.385 122.644 121.300 -0.068 0.000 2.374 99 W HA -0.154 4.506 4.660 -0.001 0.000 0.288 99 W C 2.090 178.522 176.519 -0.146 0.000 1.218 99 W CA 0.907 58.182 57.345 -0.116 0.000 1.245 99 W CB 0.072 29.376 29.460 -0.259 0.000 1.126 99 W HN 0.712 nan 8.180 nan 0.000 0.545 100 E N 0.593 120.784 120.200 -0.016 0.000 2.077 100 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 100 E C 1.005 177.694 176.600 0.148 0.000 0.989 100 E CA 1.824 58.254 56.400 0.050 0.000 0.800 100 E CB -0.095 29.612 29.700 0.012 0.000 0.746 100 E HN 0.340 nan 8.360 nan 0.000 0.452 101 D N -2.910 117.541 120.400 0.086 0.000 2.538 101 D HA 0.140 4.779 4.640 -0.001 0.000 0.241 101 D C 1.023 177.344 176.300 0.035 0.000 1.297 101 D CA 0.515 54.556 54.000 0.067 0.000 0.804 101 D CB 0.273 41.104 40.800 0.052 0.000 1.122 101 D HN 0.275 nan 8.370 nan 0.000 0.519 102 G N 0.366 109.180 108.800 0.023 0.000 2.189 102 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 102 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 102 G C 0.336 175.288 174.900 0.087 0.000 0.975 102 G CA 0.422 45.521 45.100 -0.003 0.000 0.644 102 G HN 0.443 nan 8.290 nan 0.000 0.537 103 V N 1.199 121.155 119.914 0.069 0.000 2.673 103 V HA 0.275 4.394 4.120 -0.001 0.000 0.303 103 V C 1.101 177.244 176.094 0.080 0.000 1.046 103 V CA 0.080 62.420 62.300 0.066 0.000 1.126 103 V CB 1.455 33.288 31.823 0.016 0.000 0.934 103 V HN 0.479 nan 8.190 nan 0.000 0.487 104 L N 7.322 128.573 121.223 0.046 0.000 2.454 104 L HA 0.171 4.510 4.340 -0.001 0.000 0.284 104 L C 1.094 177.851 176.870 -0.189 0.000 1.139 104 L CA 0.262 55.013 54.840 -0.149 0.000 0.911 104 L CB -0.019 41.928 42.059 -0.187 0.000 1.262 104 L HN 0.943 nan 8.230 nan 0.000 0.453 105 C N 1.138 120.331 119.300 -0.178 0.000 2.634 105 C HA 0.440 4.899 4.460 -0.001 0.000 0.268 105 C C 0.332 175.221 174.990 -0.168 0.000 1.322 105 C CA -0.420 58.514 59.018 -0.140 0.000 1.737 105 C CB -0.681 27.008 27.740 -0.085 0.000 1.976 105 C HN 0.763 nan 8.230 nan 0.000 0.547 106 D N -0.429 119.834 120.400 -0.228 0.000 2.648 106 D HA 0.474 5.114 4.640 -0.001 0.000 0.244 106 D C -1.471 174.655 176.300 -0.291 0.000 1.244 106 D CA -0.225 53.646 54.000 -0.215 0.000 0.772 106 D CB 1.901 42.618 40.800 -0.138 0.000 1.379 106 D HN 0.212 nan 8.370 nan 0.000 0.428 107 I N 2.377 122.789 120.570 -0.263 0.000 2.540 107 I HA 0.056 4.225 4.170 -0.001 0.000 0.280 107 I C 0.849 176.887 176.117 -0.132 0.000 1.083 107 I CA -0.452 60.686 61.300 -0.271 0.000 1.080 107 I CB 1.909 39.627 38.000 -0.470 0.000 1.205 107 I HN 0.171 nan 8.210 nan 0.000 0.459 108 L N 3.744 124.932 121.223 -0.059 0.000 2.127 108 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 108 L C 2.625 179.492 176.870 -0.006 0.000 1.089 108 L CA 2.273 57.100 54.840 -0.021 0.000 0.757 108 L CB -0.856 41.210 42.059 0.012 0.000 0.899 108 L HN 0.751 nan 8.230 nan 0.000 0.434 109 T N -4.198 110.367 114.554 0.018 0.000 3.118 109 T HA -0.046 4.303 4.350 -0.001 0.000 0.260 109 T C 0.836 175.534 174.700 -0.004 0.000 1.139 109 T CA 0.428 62.548 62.100 0.033 0.000 1.085 109 T CB -0.462 68.462 68.868 0.093 0.000 0.934 109 T HN 0.441 nan 8.240 nan 0.000 0.518 110 N N 0.848 119.517 118.700 -0.052 0.000 3.153 110 N HA 0.143 4.882 4.740 -0.001 0.000 0.208 110 N C -2.666 172.774 175.510 -0.115 0.000 1.462 110 N CA -1.034 51.971 53.050 -0.076 0.000 0.754 110 N CB 1.489 39.925 38.487 -0.085 0.000 1.558 110 N HN -0.088 nan 8.380 nan 0.000 0.605 111 P HA -0.076 nan 4.420 nan 0.000 0.231 111 P C 0.937 178.174 177.300 -0.105 0.000 1.158 111 P CA 1.111 64.150 63.100 -0.101 0.000 0.763 111 P CB 0.045 31.703 31.700 -0.070 0.000 0.805 112 T N -5.105 109.391 114.554 -0.097 0.000 3.105 112 T HA 0.133 4.482 4.350 -0.001 0.000 0.253 112 T C 0.817 175.450 174.700 -0.112 0.000 1.047 112 T CA -0.316 61.730 62.100 -0.091 0.000 0.944 112 T CB -0.625 68.203 68.868 -0.066 0.000 1.016 112 T HN -0.043 nan 8.240 nan 0.000 0.544 113 S N 0.780 116.390 115.700 -0.151 0.000 2.552 113 S HA 0.457 4.926 4.470 -0.001 0.000 0.289 113 S C 1.603 176.094 174.600 -0.181 0.000 1.304 113 S CA 0.011 58.102 58.200 -0.183 0.000 1.063 113 S CB 0.304 63.336 63.200 -0.281 0.000 0.848 113 S HN 0.591 nan 8.310 nan 0.000 0.499 114 A N 4.630 127.361 122.820 -0.149 0.000 2.209 114 A HA 0.012 4.332 4.320 -0.001 0.000 0.212 114 A C 2.049 179.538 177.584 -0.158 0.000 1.158 114 A CA 0.550 52.511 52.037 -0.128 0.000 0.742 114 A CB -0.251 18.695 19.000 -0.090 0.000 0.790 114 A HN 0.852 nan 8.150 nan 0.000 0.472 115 Q N -0.286 119.375 119.800 -0.232 0.000 2.311 115 Q HA 0.096 4.435 4.340 -0.001 0.000 0.203 115 Q C 0.346 176.156 176.000 -0.316 0.000 0.954 115 Q CA 0.305 55.936 55.803 -0.287 0.000 0.885 115 Q CB -0.197 28.266 28.738 -0.458 0.000 0.963 115 Q HN 0.696 nan 8.270 nan 0.000 0.471 116 I N 1.096 121.473 120.570 -0.321 0.000 2.742 116 I HA -0.088 4.081 4.170 -0.001 0.000 0.287 116 I C 1.256 177.263 176.117 -0.183 0.000 1.186 116 I CA 0.999 62.130 61.300 -0.281 0.000 1.417 116 I CB 0.116 37.968 38.000 -0.247 0.000 1.377 116 I HN 0.369 nan 8.210 nan 0.000 0.556 117 G N 5.039 113.744 108.800 -0.158 0.000 2.184 117 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.264 117 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.264 117 G C 0.996 175.849 174.900 -0.077 0.000 0.975 117 G CA 0.445 45.485 45.100 -0.099 0.000 0.642 117 G HN 0.636 nan 8.290 nan 0.000 0.536 118 R N -0.085 120.360 120.500 -0.091 0.000 2.476 118 R HA 0.358 4.697 4.340 -0.001 0.000 0.276 118 R C 0.491 176.770 176.300 -0.035 0.000 0.941 118 R CA 0.367 56.430 56.100 -0.062 0.000 1.088 118 R CB 0.220 30.477 30.300 -0.072 0.000 1.216 118 R HN 0.389 nan 8.270 nan 0.000 0.533 119 Q N -0.128 119.655 119.800 -0.028 0.000 2.456 119 Q HA 0.394 4.733 4.340 -0.001 0.000 0.283 119 Q C -1.508 174.531 176.000 0.066 0.000 1.084 119 Q CA -0.747 55.077 55.803 0.034 0.000 0.801 119 Q CB 2.561 31.347 28.738 0.080 0.000 1.434 119 Q HN 0.040 nan 8.270 nan 0.000 0.419 120 K N 1.283 121.735 120.400 0.087 0.000 2.535 120 K HA 0.373 4.693 4.320 -0.001 0.000 0.251 120 K C -1.370 175.253 176.600 0.039 0.000 0.942 120 K CA -0.704 55.629 56.287 0.076 0.000 0.798 120 K CB 1.757 34.272 32.500 0.025 0.000 1.267 120 K HN 0.464 nan 8.250 nan 0.000 0.434 121 L N 3.383 124.597 121.223 -0.013 0.000 2.397 121 L HA 0.337 4.676 4.340 -0.001 0.000 0.271 121 L C -0.273 176.494 176.870 -0.173 0.000 1.148 121 L CA 0.070 54.789 54.840 -0.202 0.000 0.825 121 L CB 0.691 42.391 42.059 -0.598 0.000 1.117 121 L HN 0.568 nan 8.230 nan 0.000 0.456 122 K N 2.450 122.738 120.400 -0.186 0.000 2.484 122 K HA 0.236 4.556 4.320 -0.001 0.000 0.280 122 K C -0.508 175.908 176.600 -0.307 0.000 1.013 122 K CA 0.568 56.703 56.287 -0.254 0.000 1.029 122 K CB 0.136 32.466 32.500 -0.283 0.000 0.902 122 K HN 0.846 nan 8.250 nan 0.000 0.481 123 T N 1.106 115.461 114.554 -0.333 0.000 2.924 123 T HA 0.574 4.923 4.350 -0.001 0.000 0.291 123 T C -1.071 173.413 174.700 -0.361 0.000 1.045 123 T CA -0.749 61.225 62.100 -0.210 0.000 1.015 123 T CB 0.712 69.566 68.868 -0.022 0.000 1.103 123 T HN 0.332 nan 8.240 nan 0.000 0.496 124 Y N 0.340 120.695 120.300 0.091 0.000 2.477 124 Y HA 0.546 5.096 4.550 -0.001 0.000 0.347 124 Y C -2.558 173.404 175.900 0.103 0.000 0.981 124 Y CA -2.545 55.599 58.100 0.073 0.000 1.033 124 Y CB 1.961 40.446 38.460 0.041 0.000 1.245 124 Y HN 0.524 nan 8.280 nan 0.000 0.455 125 P HA 0.193 nan 4.420 nan 0.000 0.269 125 P C -1.172 176.303 177.300 0.291 0.000 1.209 125 P CA -0.005 63.219 63.100 0.207 0.000 0.776 125 P CB 0.706 32.457 31.700 0.086 0.000 0.876 126 V N 3.079 123.184 119.914 0.317 0.000 2.686 126 V HA 0.487 4.606 4.120 -0.001 0.000 0.306 126 V C -0.391 175.863 176.094 0.267 0.000 1.065 126 V CA -0.474 62.022 62.300 0.327 0.000 0.894 126 V CB 1.787 33.710 31.823 0.167 0.000 1.004 126 V HN 0.490 nan 8.190 nan 0.000 0.424 127 Q N 2.357 122.314 119.800 0.261 0.000 2.331 127 Q HA 0.527 4.866 4.340 -0.001 0.000 0.272 127 Q C -1.330 174.700 176.000 0.050 0.000 1.062 127 Q CA -0.635 55.190 55.803 0.036 0.000 0.806 127 Q CB 2.878 31.474 28.738 -0.236 0.000 1.312 127 Q HN 0.827 nan 8.270 nan 0.000 0.431 128 E N 1.078 121.283 120.200 0.008 0.000 2.175 128 E HA 0.718 5.067 4.350 -0.001 0.000 0.278 128 E C -1.381 175.234 176.600 0.024 0.000 0.969 128 E CA -0.598 55.829 56.400 0.045 0.000 0.796 128 E CB 1.898 31.606 29.700 0.013 0.000 1.104 128 E HN 0.560 nan 8.360 nan 0.000 0.395 129 A N 3.032 125.919 122.820 0.112 0.000 2.488 129 A HA 0.396 4.715 4.320 -0.001 0.000 0.295 129 A C -0.569 177.090 177.584 0.125 0.000 1.045 129 A CA -0.829 51.240 52.037 0.053 0.000 0.703 129 A CB 0.938 19.907 19.000 -0.052 0.000 1.271 129 A HN 0.488 nan 8.150 nan 0.000 0.400 130 K N 0.893 121.288 120.400 -0.007 0.000 3.035 130 K HA -0.228 4.091 4.320 -0.001 0.000 0.262 130 K C 1.011 177.661 176.600 0.083 0.000 1.024 130 K CA 1.671 57.931 56.287 -0.046 0.000 0.748 130 K CB -1.950 30.386 32.500 -0.273 0.000 1.247 130 K HN 2.574 nan 8.250 nan 0.000 0.482 131 G N -1.677 107.180 108.800 0.095 0.000 2.162 131 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 131 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 131 G C 0.347 175.389 174.900 0.236 0.000 0.976 131 G CA 0.381 45.571 45.100 0.149 0.000 0.655 131 G HN 0.462 nan 8.290 nan 0.000 0.533 132 C N -0.069 119.332 119.300 0.167 0.000 2.435 132 C HA 0.718 5.177 4.460 -0.001 0.000 0.333 132 C C 0.664 175.559 174.990 -0.158 0.000 1.202 132 C CA -0.920 58.069 59.018 -0.049 0.000 1.830 132 C CB 1.772 29.414 27.740 -0.164 0.000 2.326 132 C HN 0.353 nan 8.230 nan 0.000 0.507 133 V N 3.036 122.733 119.914 -0.361 0.000 2.350 133 V HA 0.387 4.507 4.120 -0.001 0.000 0.276 133 V C -0.574 175.256 176.094 -0.440 0.000 1.028 133 V CA 0.011 62.166 62.300 -0.242 0.000 0.860 133 V CB 0.161 31.885 31.823 -0.165 0.000 0.990 133 V HN 0.669 nan 8.190 nan 0.000 0.453 134 F N 5.053 124.912 119.950 -0.152 0.000 2.443 134 F HA 0.636 5.163 4.527 -0.001 0.000 0.335 134 F C 0.233 176.183 175.800 0.250 0.000 1.104 134 F CA -0.626 57.343 58.000 -0.051 0.000 1.013 134 F CB 1.517 40.462 39.000 -0.093 0.000 1.136 134 F HN 0.240 nan 8.300 nan 0.000 0.470 135 I N 3.128 123.943 120.570 0.409 0.000 2.433 135 I HA 0.167 4.336 4.170 -0.001 0.000 0.292 135 I C -1.214 175.024 176.117 0.201 0.000 1.001 135 I CA -1.079 60.407 61.300 0.310 0.000 1.119 135 I CB 1.778 39.841 38.000 0.105 0.000 1.289 135 I HN 0.491 nan 8.210 nan 0.000 0.438 136 Y N 7.446 127.539 120.300 -0.345 0.000 2.600 136 Y HA 0.221 4.771 4.550 -0.001 0.000 0.351 136 Y C -0.268 175.408 175.900 -0.374 0.000 1.042 136 Y CA -0.529 57.094 58.100 -0.794 0.000 1.333 136 Y CB 0.486 38.024 38.460 -1.536 0.000 1.172 136 Y HN 0.365 nan 8.280 nan 0.000 0.517 137 L N 7.291 128.166 121.223 -0.581 0.000 2.384 137 L HA 0.470 4.809 4.340 -0.001 0.000 0.258 137 L C 0.154 176.611 176.870 -0.688 0.000 1.266 137 L CA 0.554 54.966 54.840 -0.713 0.000 1.162 137 L CB -1.086 40.702 42.059 -0.452 0.000 1.375 137 L HN 0.900 nan 8.230 nan 0.000 0.420 138 G N 3.131 111.565 108.800 -0.610 0.000 2.600 138 G HA2 0.394 4.353 3.960 -0.001 0.000 0.293 138 G HA3 0.394 4.353 3.960 -0.001 0.000 0.293 138 G C -1.693 173.237 174.900 0.051 0.000 1.408 138 G CA -0.604 44.214 45.100 -0.469 0.000 0.782 138 G HN 0.299 nan 8.290 nan 0.000 0.482 139 D N -0.345 120.117 120.400 0.104 0.000 2.269 139 D HA 0.628 5.268 4.640 -0.001 0.000 0.244 139 D C 0.797 177.200 176.300 0.171 0.000 0.992 139 D CA 0.986 55.075 54.000 0.147 0.000 0.894 139 D CB 1.795 42.654 40.800 0.100 0.000 1.248 139 D HN 1.333 nan 8.370 nan 0.000 0.468 140 G N 1.467 110.334 108.800 0.112 0.000 2.782 140 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.228 140 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.228 140 G C -0.794 174.135 174.900 0.048 0.000 1.372 140 G CA -0.829 44.314 45.100 0.072 0.000 0.862 140 G HN 0.535 nan 8.290 nan 0.000 0.547 141 D N 2.375 122.773 120.400 -0.003 0.000 2.417 141 D HA 0.349 4.988 4.640 -0.001 0.000 0.250 141 D C -1.135 175.054 176.300 -0.184 0.000 1.166 141 D CA 0.125 54.089 54.000 -0.060 0.000 0.881 141 D CB 0.901 41.679 40.800 -0.036 0.000 1.164 141 D HN 0.428 nan 8.370 nan 0.000 0.467 142 P HA 0.239 nan 4.420 nan 0.000 0.274 142 P C -2.461 174.642 177.300 -0.328 0.000 1.237 142 P CA -1.025 61.568 63.100 -0.844 0.000 0.793 142 P CB 0.418 31.496 31.700 -1.038 0.000 0.977 143 P HA 0.414 nan 4.420 nan 0.000 0.281 143 P C -2.708 174.675 177.300 0.138 0.000 1.281 143 P CA -2.179 60.917 63.100 -0.008 0.000 0.811 143 P CB -0.811 30.904 31.700 0.024 0.000 1.154 144 P HA 0.042 nan 4.420 nan 0.000 0.268 144 P C 1.022 178.230 177.300 -0.153 0.000 1.205 144 P CA -0.211 62.852 63.100 -0.060 0.000 0.771 144 P CB 0.237 31.888 31.700 -0.081 0.000 0.858 145 L N 4.165 125.078 121.223 -0.515 0.000 2.127 145 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 145 L C 2.032 178.614 176.870 -0.480 0.000 1.089 145 L CA 2.208 56.494 54.840 -0.925 0.000 0.757 145 L CB -1.404 39.938 42.059 -1.194 0.000 0.899 145 L HN 0.429 nan 8.230 nan 0.000 0.434 146 A N -0.353 122.275 122.820 -0.320 0.000 1.978 146 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 146 A C 2.530 180.025 177.584 -0.149 0.000 1.170 146 A CA 1.815 53.721 52.037 -0.218 0.000 0.636 146 A CB -0.745 18.154 19.000 -0.168 0.000 0.810 146 A HN 0.562 nan 8.150 nan 0.000 0.448 147 R N -0.334 120.118 120.500 -0.080 0.000 2.105 147 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 147 R C 0.019 176.346 176.300 0.046 0.000 1.135 147 R CA 1.738 57.840 56.100 0.002 0.000 0.967 147 R CB -0.181 30.159 30.300 0.065 0.000 0.861 147 R HN 0.372 nan 8.270 nan 0.000 0.442 148 D N 0.583 121.021 120.400 0.063 0.000 2.491 148 D HA 0.058 4.697 4.640 -0.001 0.000 0.228 148 D C -0.365 175.961 176.300 0.043 0.000 1.183 148 D CA 0.287 54.366 54.000 0.131 0.000 0.827 148 D CB 0.902 41.873 40.800 0.286 0.000 0.989 148 D HN 0.306 nan 8.370 nan 0.000 0.494 149 T N -2.658 111.828 114.554 -0.113 0.000 2.906 149 T HA 0.616 4.965 4.350 -0.001 0.000 0.295 149 T C -3.055 171.397 174.700 -0.414 0.000 1.061 149 T CA -2.344 59.637 62.100 -0.198 0.000 1.000 149 T CB 2.776 71.523 68.868 -0.203 0.000 1.103 149 T HN -0.329 nan 8.240 nan 0.000 0.486 150 P HA 0.378 nan 4.420 nan 0.000 0.274 150 P C -2.631 174.380 177.300 -0.483 0.000 1.237 150 P CA -1.426 61.188 63.100 -0.811 0.000 0.793 150 P CB -0.588 30.884 31.700 -0.379 0.000 0.977 151 P HA -0.021 nan 4.420 nan 0.000 0.265 151 P C -0.102 177.205 177.300 0.012 0.000 1.187 151 P CA 0.803 63.777 63.100 -0.210 0.000 0.766 151 P CB -0.171 31.457 31.700 -0.119 0.000 0.820 152 N N -0.457 118.244 118.700 0.000 0.000 2.967 152 N HA -0.293 4.446 4.740 -0.001 0.000 0.218 152 N C 0.622 176.119 175.510 -0.022 0.000 0.870 152 N CA 0.851 53.931 53.050 0.049 0.000 1.030 152 N CB -2.263 36.326 38.487 0.169 0.000 1.027 152 N HN 0.377 nan 8.380 nan 0.000 0.603 153 F N 1.340 121.075 119.950 -0.357 0.000 2.171 153 F HA 0.073 4.599 4.527 -0.001 0.000 0.300 153 F C 1.404 177.008 175.800 -0.327 0.000 1.090 153 F CA 1.429 59.015 58.000 -0.689 0.000 1.293 153 F CB 0.022 38.556 39.000 -0.776 0.000 1.013 153 F HN 0.128 nan 8.300 nan 0.000 0.486 154 L N 0.067 121.172 121.223 -0.196 0.000 2.629 154 L HA 0.091 4.430 4.340 -0.001 0.000 0.230 154 L C -0.230 176.527 176.870 -0.189 0.000 1.151 154 L CA -0.359 54.346 54.840 -0.226 0.000 0.924 154 L CB -0.802 41.175 42.059 -0.136 0.000 1.137 154 L HN -0.127 nan 8.230 nan 0.000 0.457 155 D N 1.039 121.341 120.400 -0.164 0.000 2.493 155 D HA -0.072 4.567 4.640 -0.001 0.000 0.240 155 D C 1.051 177.277 176.300 -0.124 0.000 1.142 155 D CA 0.233 54.165 54.000 -0.112 0.000 0.872 155 D CB 0.889 41.646 40.800 -0.072 0.000 1.173 155 D HN 0.053 nan 8.370 nan 0.000 0.467 156 D N 1.797 122.139 120.400 -0.097 0.000 2.133 156 D HA -0.219 4.420 4.640 -0.001 0.000 0.192 156 D C 1.135 177.382 176.300 -0.087 0.000 1.001 156 D CA 1.424 55.370 54.000 -0.090 0.000 0.844 156 D CB -0.045 40.714 40.800 -0.068 0.000 0.944 156 D HN 0.619 nan 8.370 nan 0.000 0.447 157 D N -0.792 119.562 120.400 -0.078 0.000 2.340 157 D HA -0.027 4.612 4.640 -0.001 0.000 0.220 157 D C 0.706 176.950 176.300 -0.092 0.000 1.039 157 D CA -0.194 53.761 54.000 -0.074 0.000 0.866 157 D CB -0.293 40.471 40.800 -0.060 0.000 0.913 157 D HN 0.009 nan 8.370 nan 0.000 0.523 158 M N 1.615 121.149 119.600 -0.109 0.000 2.251 158 M HA 0.185 4.664 4.480 -0.001 0.000 0.346 158 M C -0.585 175.632 176.300 -0.138 0.000 1.499 158 M CA -0.286 54.941 55.300 -0.122 0.000 1.128 158 M CB 0.760 33.279 32.600 -0.135 0.000 1.809 158 M HN -0.140 nan 8.290 nan 0.000 0.464 159 E N 5.298 125.421 120.200 -0.128 0.000 2.130 159 E HA 0.336 4.685 4.350 -0.001 0.000 0.284 159 E C -1.393 175.222 176.600 0.025 0.000 1.018 159 E CA -0.151 56.212 56.400 -0.063 0.000 0.817 159 E CB 0.363 30.037 29.700 -0.043 0.000 1.078 159 E HN 0.591 nan 8.360 nan 0.000 0.396 160 I N 6.377 126.953 120.570 0.010 0.000 2.354 160 I HA 0.359 4.528 4.170 -0.001 0.000 0.292 160 I C -0.281 175.849 176.117 0.021 0.000 0.989 160 I CA -0.638 60.703 61.300 0.069 0.000 1.188 160 I CB 0.580 38.573 38.000 -0.012 0.000 1.342 160 I HN 0.585 nan 8.210 nan 0.000 0.457 161 L N 5.045 126.219 121.223 -0.081 0.000 2.371 161 L HA 0.929 5.268 4.340 -0.001 0.000 0.262 161 L C 0.227 176.839 176.870 -0.431 0.000 1.006 161 L CA -0.435 54.068 54.840 -0.561 0.000 0.818 161 L CB 2.538 43.772 42.059 -1.375 0.000 1.354 161 L HN 0.747 nan 8.230 nan 0.000 0.415 162 G N 1.028 109.549 108.800 -0.465 0.000 2.561 162 G HA2 0.487 4.446 3.960 -0.001 0.000 0.310 162 G HA3 0.487 4.446 3.960 -0.001 0.000 0.310 162 G C -2.236 172.579 174.900 -0.141 0.000 1.292 162 G CA -0.417 44.667 45.100 -0.027 0.000 0.811 162 G HN 0.511 nan 8.290 nan 0.000 0.482 163 K N -0.567 119.846 120.400 0.020 0.000 2.532 163 K HA 0.575 4.894 4.320 -0.001 0.000 0.265 163 K C -1.957 174.635 176.600 -0.013 0.000 0.948 163 K CA -0.783 55.507 56.287 0.005 0.000 0.842 163 K CB 2.409 34.926 32.500 0.029 0.000 1.392 163 K HN 0.573 nan 8.250 nan 0.000 0.436 164 N N 1.616 120.351 118.700 0.058 0.000 2.242 164 N HA 0.360 5.100 4.740 -0.001 0.000 0.292 164 N C -2.157 173.438 175.510 0.142 0.000 1.125 164 N CA -0.340 52.714 53.050 0.006 0.000 0.783 164 N CB 1.888 40.308 38.487 -0.110 0.000 1.558 164 N HN 0.696 nan 8.380 nan 0.000 0.472 165 Q N 1.268 121.214 119.800 0.243 0.000 2.687 165 Q HA 0.480 4.820 4.340 -0.001 0.000 0.295 165 Q C -1.481 174.696 176.000 0.296 0.000 0.920 165 Q CA -0.835 55.122 55.803 0.256 0.000 0.766 165 Q CB 1.127 29.984 28.738 0.198 0.000 1.467 165 Q HN 0.491 nan 8.270 nan 0.000 0.415 166 I N 1.827 122.497 120.570 0.165 0.000 2.331 166 I HA 0.369 4.538 4.170 -0.001 0.000 0.292 166 I C -0.510 175.579 176.117 -0.048 0.000 0.998 166 I CA -0.976 60.321 61.300 -0.005 0.000 1.267 166 I CB 1.053 39.007 38.000 -0.077 0.000 1.386 166 I HN 0.479 nan 8.210 nan 0.000 0.476 167 I N 6.145 126.584 120.570 -0.219 0.000 2.441 167 I HA 0.252 4.421 4.170 -0.001 0.000 0.295 167 I C 0.304 176.306 176.117 -0.192 0.000 0.994 167 I CA -0.869 60.292 61.300 -0.231 0.000 1.144 167 I CB 1.735 39.504 38.000 -0.385 0.000 1.314 167 I HN 0.491 nan 8.210 nan 0.000 0.445 168 K N 4.178 124.558 120.400 -0.034 0.000 2.307 168 K HA 0.255 4.574 4.320 -0.001 0.000 0.240 168 K C -0.189 176.463 176.600 0.088 0.000 1.214 168 K CA -0.079 56.223 56.287 0.025 0.000 1.149 168 K CB 0.121 32.641 32.500 0.034 0.000 1.668 168 K HN 0.707 nan 8.250 nan 0.000 0.314 169 S N 0.130 115.931 115.700 0.168 0.000 2.567 169 S HA 0.156 4.625 4.470 -0.001 0.000 0.270 169 S C -0.985 173.777 174.600 0.270 0.000 1.152 169 S CA -1.171 57.144 58.200 0.192 0.000 0.835 169 S CB 1.172 64.475 63.200 0.172 0.000 1.115 169 S HN 0.453 nan 8.310 nan 0.000 0.459 170 N N 1.735 120.512 118.700 0.128 0.000 2.441 170 N HA -0.009 4.730 4.740 -0.001 0.000 0.251 170 N C 1.616 177.130 175.510 0.007 0.000 1.242 170 N CA 0.336 53.449 53.050 0.105 0.000 0.898 170 N CB 0.426 38.921 38.487 0.013 0.000 1.100 170 N HN 0.939 nan 8.380 nan 0.000 0.443 171 W N 5.226 126.486 121.300 -0.066 0.000 2.350 171 W HA -0.145 4.514 4.660 -0.001 0.000 0.289 171 W C 1.134 177.540 176.519 -0.188 0.000 1.215 171 W CA 0.392 57.628 57.345 -0.182 0.000 1.236 171 W CB -0.733 28.715 29.460 -0.019 0.000 1.130 171 W HN 0.587 nan 8.180 nan 0.000 0.541 172 R N 0.783 120.630 120.500 -1.088 0.000 2.115 172 R HA -0.036 4.303 4.340 -0.001 0.000 0.230 172 R C 2.549 178.578 176.300 -0.452 0.000 1.111 172 R CA 1.687 57.225 56.100 -0.937 0.000 0.976 172 R CB -0.572 29.113 30.300 -1.024 0.000 0.870 172 R HN 0.248 nan 8.270 nan 0.000 0.445 173 L N 0.018 120.996 121.223 -0.408 0.000 2.141 173 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 173 L C 2.624 179.242 176.870 -0.420 0.000 1.094 173 L CA 1.063 55.683 54.840 -0.366 0.000 0.763 173 L CB -0.598 41.297 42.059 -0.274 0.000 0.908 173 L HN 0.241 nan 8.230 nan 0.000 0.437 174 A N -0.026 122.476 122.820 -0.530 0.000 1.873 174 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 174 A C 2.351 179.254 177.584 -1.135 0.000 1.186 174 A CA 1.577 53.159 52.037 -0.758 0.000 0.616 174 A CB -0.784 17.677 19.000 -0.899 0.000 0.823 174 A HN 0.152 nan 8.150 nan 0.000 0.442 175 V N 0.399 119.711 119.914 -1.003 0.000 2.287 175 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 175 V C 2.438 178.151 176.094 -0.636 0.000 1.053 175 V CA 2.396 64.157 62.300 -0.899 0.000 1.027 175 V CB -0.955 30.574 31.823 -0.491 0.000 0.646 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 E N 0.171 120.110 120.200 -0.435 0.000 2.110 176 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 176 E C 2.090 178.504 176.600 -0.311 0.000 0.988 176 E CA 1.509 57.745 56.400 -0.273 0.000 0.804 176 E CB -0.298 29.314 29.700 -0.147 0.000 0.745 176 E HN 0.682 nan 8.360 nan 0.000 0.458 177 N N 0.508 118.960 118.700 -0.414 0.000 2.120 177 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 177 N C 1.926 177.017 175.510 -0.698 0.000 1.024 177 N CA 1.610 54.360 53.050 -0.500 0.000 0.852 177 N CB -0.312 37.899 38.487 -0.460 0.000 1.003 177 N HN 0.122 nan 8.380 nan 0.000 0.424 178 G N -1.262 107.230 108.800 -0.512 0.000 2.422 178 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 178 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 178 G C 1.067 175.912 174.900 -0.092 0.000 1.146 178 G CA 0.371 45.310 45.100 -0.267 0.000 0.769 178 G HN 0.400 nan 8.290 nan 0.000 0.547 179 F N 1.286 121.048 119.950 -0.313 0.000 2.765 179 F HA 0.312 4.838 4.527 -0.002 0.000 0.302 179 F C 0.498 176.216 175.800 -0.136 0.000 1.111 179 F CA -1.324 56.542 58.000 -0.224 0.000 1.359 179 F CB 0.239 39.039 39.000 -0.334 0.000 1.097 179 F HN -0.051 nan 8.300 nan 0.000 0.577 180 D N 1.829 122.128 120.400 -0.169 0.000 2.342 180 D HA 0.048 4.688 4.640 -0.001 0.000 0.260 180 D C -1.815 174.527 176.300 0.071 0.000 1.278 180 D CA -1.848 52.097 54.000 -0.092 0.000 0.910 180 D CB 1.420 42.176 40.800 -0.074 0.000 1.079 180 D HN 0.086 nan 8.370 nan 0.000 0.496 181 P HA -0.091 nan 4.420 nan 0.000 0.216 181 P C 0.997 178.358 177.300 0.101 0.000 1.150 181 P CA 0.885 63.968 63.100 -0.029 0.000 0.837 181 P CB 0.333 31.944 31.700 -0.149 0.000 0.786 182 S N -1.519 114.239 115.700 0.097 0.000 2.562 182 S HA -0.079 4.390 4.470 -0.001 0.000 0.221 182 S C 1.641 176.316 174.600 0.125 0.000 0.975 182 S CA 0.148 58.422 58.200 0.124 0.000 0.918 182 S CB -1.084 62.236 63.200 0.200 0.000 0.772 182 S HN 0.452 nan 8.310 nan 0.000 0.531 183 H N 0.977 120.073 119.070 0.043 0.000 2.561 183 H HA 0.176 4.731 4.556 -0.001 0.000 0.278 183 H C 1.760 177.098 175.328 0.016 0.000 1.014 183 H CA 0.461 56.511 56.048 0.002 0.000 1.211 183 H CB -0.534 29.192 29.762 -0.060 0.000 1.365 183 H HN 0.424 nan 8.280 nan 0.000 0.594 184 I N 0.627 120.948 120.570 -0.416 0.000 2.502 184 I HA -0.321 3.848 4.170 -0.001 0.000 0.258 184 I C 2.167 178.218 176.117 -0.110 0.000 1.172 184 I CA 0.931 62.076 61.300 -0.259 0.000 1.430 184 I CB -0.429 37.515 38.000 -0.093 0.000 1.086 184 I HN 0.163 nan 8.210 nan 0.000 0.440 185 Y N 2.082 122.272 120.300 -0.184 0.000 2.256 185 Y HA -0.254 4.295 4.550 -0.002 0.000 0.288 185 Y C 2.204 178.005 175.900 -0.165 0.000 1.155 185 Y CA 2.178 60.196 58.100 -0.137 0.000 1.203 185 Y CB -0.397 38.007 38.460 -0.093 0.000 0.980 185 Y HN 0.399 nan 8.280 nan 0.000 0.530 186 I N -2.717 117.687 120.570 -0.277 0.000 2.916 186 I HA -0.186 3.984 4.170 -0.001 0.000 0.267 186 I C 1.155 176.956 176.117 -0.527 0.000 1.263 186 I CA 1.434 62.477 61.300 -0.429 0.000 1.471 186 I CB -0.527 37.144 38.000 -0.548 0.000 1.089 186 I HN 0.159 nan 8.210 nan 0.000 0.468 187 H N 2.496 121.385 119.070 -0.302 0.000 2.551 187 H HA 0.116 4.671 4.556 -0.001 0.000 0.271 187 H C 1.674 176.911 175.328 -0.152 0.000 0.984 187 H CA 0.531 56.386 56.048 -0.321 0.000 1.164 187 H CB 0.113 29.581 29.762 -0.490 0.000 1.437 187 H HN 0.593 nan 8.280 nan 0.000 0.550 188 K N 0.517 120.847 120.400 -0.117 0.000 2.160 188 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 188 K C 0.218 176.797 176.600 -0.035 0.000 1.047 188 K CA 1.706 57.934 56.287 -0.099 0.000 0.930 188 K CB 0.151 32.502 32.500 -0.248 0.000 0.720 188 K HN 0.021 nan 8.250 nan 0.000 0.450 189 D N 1.120 121.498 120.400 -0.036 0.000 2.402 189 D HA 0.036 4.675 4.640 -0.001 0.000 0.216 189 D C -0.279 176.057 176.300 0.059 0.000 1.128 189 D CA 0.057 54.062 54.000 0.008 0.000 0.833 189 D CB 0.655 41.449 40.800 -0.010 0.000 0.971 189 D HN 0.153 nan 8.370 nan 0.000 0.503 190 S N 0.976 116.736 115.700 0.100 0.000 2.549 190 S HA 0.035 4.505 4.470 -0.001 0.000 0.286 190 S C 1.925 176.627 174.600 0.170 0.000 1.314 190 S CA -0.570 57.728 58.200 0.163 0.000 1.062 190 S CB 0.406 63.769 63.200 0.271 0.000 0.865 190 S HN 0.265 nan 8.310 nan 0.000 0.498 191 I N 3.386 124.048 120.570 0.152 0.000 2.361 191 I HA -0.088 4.081 4.170 -0.001 0.000 0.251 191 I C 2.057 178.253 176.117 0.132 0.000 1.133 191 I CA 1.229 62.599 61.300 0.117 0.000 1.413 191 I CB -0.480 37.575 38.000 0.091 0.000 1.073 191 I HN 0.589 nan 8.210 nan 0.000 0.424 192 L N 1.304 122.645 121.223 0.196 0.000 2.083 192 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 192 L C 2.420 179.374 176.870 0.140 0.000 1.083 192 L CA 1.637 56.579 54.840 0.170 0.000 0.752 192 L CB -0.478 41.708 42.059 0.211 0.000 0.899 192 L HN 0.098 nan 8.230 nan 0.000 0.433 193 V N 0.084 120.113 119.914 0.192 0.000 2.255 193 V HA -0.348 3.771 4.120 -0.001 0.000 0.247 193 V C 2.639 178.795 176.094 0.103 0.000 1.051 193 V CA 2.405 64.797 62.300 0.155 0.000 1.018 193 V CB -0.777 31.149 31.823 0.173 0.000 0.641 193 V HN 0.574 nan 8.190 nan 0.000 0.445 194 K N -0.247 120.209 120.400 0.093 0.000 2.044 194 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 194 K C 1.835 178.469 176.600 0.057 0.000 1.049 194 K CA 1.600 57.929 56.287 0.070 0.000 0.945 194 K CB -0.239 32.297 32.500 0.061 0.000 0.724 194 K HN 0.421 nan 8.250 nan 0.000 0.440 195 D N 0.485 120.918 120.400 0.055 0.000 2.263 195 D HA -0.131 4.508 4.640 -0.001 0.000 0.208 195 D C 0.897 177.218 176.300 0.034 0.000 0.971 195 D CA 1.018 55.038 54.000 0.033 0.000 0.867 195 D CB -0.071 40.742 40.800 0.022 0.000 0.929 195 D HN 0.222 nan 8.370 nan 0.000 0.492 196 N N 0.476 119.209 118.700 0.056 0.000 2.235 196 N HA -0.025 4.714 4.740 -0.001 0.000 0.231 196 N C -0.965 174.579 175.510 0.058 0.000 1.177 196 N CA -0.132 52.959 53.050 0.068 0.000 0.874 196 N CB 0.211 38.760 38.487 0.103 0.000 1.097 196 N HN -0.226 nan 8.380 nan 0.000 0.518 197 D N 0.351 120.784 120.400 0.056 0.000 2.740 197 D HA -0.212 4.428 4.640 -0.001 0.000 0.231 197 D C -0.901 175.436 176.300 0.062 0.000 1.194 197 D CA 0.628 54.663 54.000 0.058 0.000 0.673 197 D CB -0.867 39.963 40.800 0.050 0.000 0.995 197 D HN 0.377 nan 8.370 nan 0.000 0.411 198 L N 0.107 121.371 121.223 0.069 0.000 2.375 198 L HA 0.618 4.957 4.340 -0.001 0.000 0.271 198 L C 1.020 177.954 176.870 0.105 0.000 1.107 198 L CA -0.739 54.146 54.840 0.076 0.000 0.806 198 L CB 1.355 43.456 42.059 0.071 0.000 1.146 198 L HN 0.270 nan 8.230 nan 0.000 0.447 199 A N 3.938 126.833 122.820 0.125 0.000 2.309 199 A HA 0.603 4.922 4.320 -0.001 0.000 0.290 199 A C -0.782 176.927 177.584 0.209 0.000 1.206 199 A CA -0.232 51.913 52.037 0.179 0.000 0.850 199 A CB 0.415 19.528 19.000 0.190 0.000 1.118 199 A HN 0.516 nan 8.150 nan 0.000 0.523 200 L N 5.985 127.338 121.223 0.216 0.000 2.504 200 L HA 0.493 4.832 4.340 -0.001 0.000 0.265 200 L C -2.455 174.354 176.870 -0.101 0.000 0.975 200 L CA -1.419 53.475 54.840 0.090 0.000 0.864 200 L CB 2.418 44.545 42.059 0.114 0.000 1.212 200 L HN 0.488 nan 8.230 nan 0.000 0.416 201 P HA 0.186 nan 4.420 nan 0.000 0.274 201 P C 0.588 177.583 177.300 -0.508 0.000 1.256 201 P CA -0.320 62.186 63.100 -0.990 0.000 0.795 201 P CB 1.279 32.110 31.700 -1.449 0.000 1.038 202 L N -1.031 119.937 121.223 -0.426 0.000 2.270 202 L HA 0.234 4.573 4.340 -0.001 0.000 0.210 202 L C 1.499 178.275 176.870 -0.157 0.000 1.104 202 L CA 1.158 55.917 54.840 -0.135 0.000 0.804 202 L CB -0.513 41.548 42.059 0.004 0.000 0.937 202 L HN 0.631 nan 8.230 nan 0.000 0.450 203 G N -1.453 107.113 108.800 -0.391 0.000 2.348 203 G HA2 0.394 4.353 3.960 -0.001 0.000 0.296 203 G HA3 0.394 4.353 3.960 -0.001 0.000 0.296 203 G C -1.995 172.518 174.900 -0.646 0.000 1.258 203 G CA -0.590 44.306 45.100 -0.340 0.000 0.868 203 G HN -0.193 nan 8.290 nan 0.000 0.488 204 F N 0.328 120.207 119.950 -0.118 0.000 2.581 204 F HA 0.711 5.237 4.527 -0.001 0.000 0.311 204 F C 0.405 176.145 175.800 -0.099 0.000 1.113 204 F CA -0.520 57.413 58.000 -0.112 0.000 0.935 204 F CB 2.677 41.609 39.000 -0.114 0.000 1.232 204 F HN 0.707 nan 8.300 nan 0.000 0.445 205 A N 4.434 127.326 122.820 0.120 0.000 2.260 205 A HA 0.714 5.034 4.320 -0.001 0.000 0.312 205 A C -2.668 174.955 177.584 0.064 0.000 1.321 205 A CA -1.686 50.384 52.037 0.056 0.000 0.928 205 A CB -0.152 18.875 19.000 0.046 0.000 1.158 205 A HN 0.387 nan 8.150 nan 0.000 0.542 206 P HA 0.324 nan 4.420 nan 0.000 0.267 206 P C 0.480 177.791 177.300 0.018 0.000 1.200 206 P CA 0.398 63.497 63.100 -0.002 0.000 0.772 206 P CB 1.027 32.697 31.700 -0.050 0.000 0.855 207 G N 0.090 108.910 108.800 0.034 0.000 2.658 207 G HA2 0.646 4.606 3.960 -0.001 0.000 0.292 207 G HA3 0.646 4.606 3.960 -0.001 0.000 0.292 207 G C -0.256 174.645 174.900 0.001 0.000 1.320 207 G CA -0.324 44.798 45.100 0.037 0.000 0.933 207 G HN 0.797 nan 8.290 nan 0.000 0.476 208 G N 0.302 109.048 108.800 -0.091 0.000 2.645 208 G HA2 0.163 4.122 3.960 -0.001 0.000 0.239 208 G HA3 0.163 4.122 3.960 -0.001 0.000 0.239 208 G C -0.157 174.685 174.900 -0.097 0.000 1.331 208 G CA 0.554 45.535 45.100 -0.199 0.000 0.890 208 G HN 1.585 nan 8.290 nan 0.000 0.572 209 D N -1.217 119.130 120.400 -0.087 0.000 2.332 209 D HA 0.569 5.209 4.640 -0.001 0.000 0.252 209 D C 1.453 177.742 176.300 -0.019 0.000 1.050 209 D CA -0.152 53.822 54.000 -0.042 0.000 0.970 209 D CB 0.839 41.618 40.800 -0.036 0.000 1.141 209 D HN 0.819 nan 8.370 nan 0.000 0.485 210 R N 0.798 121.292 120.500 -0.010 0.000 2.152 210 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 210 R C 1.226 177.531 176.300 0.007 0.000 1.117 210 R CA 1.200 57.298 56.100 -0.003 0.000 0.981 210 R CB -0.483 29.819 30.300 0.004 0.000 0.870 210 R HN 0.375 nan 8.270 nan 0.000 0.451 211 K N 0.657 121.064 120.400 0.010 0.000 2.147 211 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 211 K C 1.886 178.502 176.600 0.026 0.000 1.049 211 K CA 1.738 58.037 56.287 0.019 0.000 0.936 211 K CB -0.034 32.475 32.500 0.016 0.000 0.722 211 K HN 0.449 nan 8.250 nan 0.000 0.446 212 Q N 0.162 119.980 119.800 0.029 0.000 2.444 212 Q HA -0.012 4.327 4.340 -0.001 0.000 0.206 212 Q C 1.466 177.498 176.000 0.053 0.000 0.948 212 Q CA 0.240 56.079 55.803 0.061 0.000 0.946 212 Q CB 0.424 29.225 28.738 0.106 0.000 1.027 212 Q HN 0.219 nan 8.270 nan 0.000 0.513 213 Q N 0.037 119.849 119.800 0.019 0.000 2.297 213 Q HA -0.020 4.320 4.340 -0.001 0.000 0.204 213 Q C 1.042 177.030 176.000 -0.021 0.000 0.962 213 Q CA 1.072 56.864 55.803 -0.018 0.000 0.879 213 Q CB 0.338 29.052 28.738 -0.040 0.000 0.947 213 Q HN 0.410 nan 8.270 nan 0.000 0.462 214 T N -2.658 111.907 114.554 0.018 0.000 2.812 214 T HA 0.696 5.046 4.350 -0.001 0.000 0.294 214 T C -1.090 173.652 174.700 0.070 0.000 1.159 214 T CA -1.080 61.053 62.100 0.055 0.000 1.008 214 T CB 2.594 71.510 68.868 0.079 0.000 1.289 214 T HN 0.032 nan 8.240 nan 0.000 0.514 215 R N 1.012 121.577 120.500 0.108 0.000 2.531 215 R HA 0.604 4.943 4.340 -0.001 0.000 0.293 215 R C -1.773 174.594 176.300 0.112 0.000 1.124 215 R CA -0.561 55.599 56.100 0.100 0.000 0.945 215 R CB 1.652 32.004 30.300 0.086 0.000 1.195 215 R HN 0.641 nan 8.270 nan 0.000 0.433 216 V N 4.680 124.633 119.914 0.065 0.000 2.546 216 V HA 0.294 4.413 4.120 -0.001 0.000 0.284 216 V C -0.080 176.038 176.094 0.040 0.000 1.050 216 V CA -0.547 61.768 62.300 0.025 0.000 0.981 216 V CB 1.675 33.515 31.823 0.028 0.000 0.990 216 V HN 0.473 nan 8.190 nan 0.000 0.474 217 V N 4.052 123.970 119.914 0.006 0.000 2.311 217 V HA 0.203 4.323 4.120 -0.001 0.000 0.275 217 V C 0.741 176.844 176.094 0.014 0.000 1.022 217 V CA -0.098 62.246 62.300 0.074 0.000 0.830 217 V CB 1.238 33.183 31.823 0.203 0.000 1.012 217 V HN 1.030 nan 8.190 nan 0.000 0.452 218 D N 3.269 123.660 120.400 -0.015 0.000 2.333 218 D HA 0.037 4.677 4.640 -0.001 0.000 0.208 218 D C 0.217 176.437 176.300 -0.133 0.000 0.984 218 D CA 0.653 54.569 54.000 -0.139 0.000 0.873 218 D CB 0.453 41.205 40.800 -0.080 0.000 0.935 218 D HN 0.662 nan 8.370 nan 0.000 0.521 219 D N -0.828 119.564 120.400 -0.013 0.000 2.787 219 D HA 0.200 4.839 4.640 -0.001 0.000 0.215 219 D C -1.831 174.504 176.300 0.058 0.000 1.246 219 D CA -0.716 53.289 54.000 0.009 0.000 0.798 219 D CB 1.373 42.170 40.800 -0.005 0.000 1.649 219 D HN -0.160 nan 8.370 nan 0.000 0.507 220 D N 1.563 121.998 120.400 0.059 0.000 2.621 220 D HA 0.287 4.926 4.640 -0.001 0.000 0.255 220 D C 1.025 177.339 176.300 0.023 0.000 1.122 220 D CA -0.534 53.500 54.000 0.057 0.000 1.096 220 D CB 2.239 43.069 40.800 0.052 0.000 1.282 220 D HN 0.164 nan 8.370 nan 0.000 0.619 221 V N 0.411 120.331 119.914 0.009 0.000 2.759 221 V HA -0.122 3.997 4.120 -0.001 0.000 0.256 221 V C 1.731 177.818 176.094 -0.013 0.000 1.080 221 V CA 1.607 63.906 62.300 -0.003 0.000 1.101 221 V CB -0.259 31.557 31.823 -0.011 0.000 0.698 221 V HN 0.521 nan 8.190 nan 0.000 0.477 222 V N -2.877 117.026 119.914 -0.019 0.000 3.380 222 V HA 0.720 4.839 4.120 -0.001 0.000 0.307 222 V C 1.265 177.355 176.094 -0.007 0.000 1.434 222 V CA 0.425 62.710 62.300 -0.026 0.000 1.075 222 V CB -0.216 31.573 31.823 -0.055 0.000 0.954 222 V HN 0.549 nan 8.190 nan 0.000 0.444 223 G N 1.098 109.903 108.800 0.009 0.000 2.141 223 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.242 223 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.242 223 G C 0.340 175.269 174.900 0.050 0.000 0.982 223 G CA 0.172 45.285 45.100 0.023 0.000 0.662 223 G HN 0.637 nan 8.290 nan 0.000 0.527 224 R N 0.017 120.554 120.500 0.062 0.000 2.734 224 R HA 0.401 4.741 4.340 -0.001 0.000 0.266 224 R C -0.076 176.361 176.300 0.228 0.000 1.044 224 R CA 0.344 56.528 56.100 0.140 0.000 1.128 224 R CB 0.340 30.676 30.300 0.061 0.000 1.010 224 R HN 0.050 nan 8.270 nan 0.000 0.461 225 K N 1.207 121.798 120.400 0.317 0.000 2.507 225 K HA 0.490 4.809 4.320 -0.001 0.000 0.252 225 K C -0.362 176.356 176.600 0.197 0.000 0.943 225 K CA -0.506 55.884 56.287 0.173 0.000 0.808 225 K CB 2.371 34.913 32.500 0.071 0.000 1.142 225 K HN 0.906 nan 8.250 nan 0.000 0.426 226 G N 0.099 108.809 108.800 -0.150 0.000 2.606 226 G HA2 0.611 4.570 3.960 -0.001 0.000 0.300 226 G HA3 0.611 4.570 3.960 -0.001 0.000 0.300 226 G C -1.671 172.810 174.900 -0.697 0.000 1.360 226 G CA -0.512 44.141 45.100 -0.746 0.000 0.783 226 G HN 0.179 nan 8.290 nan 0.000 0.484 227 V N -0.055 119.328 119.914 -0.884 0.000 2.733 227 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 227 V C -1.519 174.300 176.094 -0.459 0.000 1.084 227 V CA -0.806 61.218 62.300 -0.459 0.000 0.905 227 V CB 1.629 33.335 31.823 -0.194 0.000 1.010 227 V HN 0.673 nan 8.190 nan 0.000 0.424 228 Y N 1.635 121.882 120.300 -0.088 0.000 2.323 228 Y HA 0.481 5.031 4.550 -0.001 0.000 0.331 228 Y C 0.331 176.316 175.900 0.141 0.000 1.092 228 Y CA -0.419 57.706 58.100 0.041 0.000 1.150 228 Y CB 1.359 39.822 38.460 0.004 0.000 1.200 228 Y HN 0.736 nan 8.280 nan 0.000 0.472 229 D N 3.828 124.387 120.400 0.266 0.000 2.380 229 D HA 0.183 4.823 4.640 -0.001 0.000 0.230 229 D C -0.444 175.822 176.300 -0.055 0.000 1.154 229 D CA 0.032 54.005 54.000 -0.045 0.000 0.859 229 D CB 0.435 41.021 40.800 -0.357 0.000 1.045 229 D HN 0.574 nan 8.370 nan 0.000 0.495 230 L N 4.822 126.001 121.223 -0.073 0.000 3.017 230 L HA 0.290 4.629 4.340 -0.001 0.000 0.255 230 L C 1.915 178.676 176.870 -0.181 0.000 1.247 230 L CA -0.338 54.438 54.840 -0.106 0.000 1.038 230 L CB 0.035 42.062 42.059 -0.053 0.000 1.380 230 L HN 0.505 nan 8.230 nan 0.000 0.548 231 I N 0.641 121.048 120.570 -0.271 0.000 2.454 231 I HA -0.173 3.996 4.170 -0.001 0.000 0.254 231 I C 2.036 177.892 176.117 -0.435 0.000 1.156 231 I CA 1.352 62.456 61.300 -0.326 0.000 1.433 231 I CB 0.268 38.031 38.000 -0.395 0.000 1.082 231 I HN 0.393 nan 8.210 nan 0.000 0.432 232 G N -0.378 108.093 108.800 -0.549 0.000 2.813 232 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.209 232 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.209 232 G C 1.318 176.081 174.900 -0.228 0.000 1.150 232 G CA -0.054 44.753 45.100 -0.488 0.000 0.785 232 G HN 0.428 nan 8.290 nan 0.000 0.535 233 E N -0.103 119.956 120.200 -0.235 0.000 2.208 233 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 233 E C 1.038 177.373 176.600 -0.443 0.000 0.988 233 E CA 0.666 56.877 56.400 -0.315 0.000 0.828 233 E CB 0.073 29.554 29.700 -0.365 0.000 0.763 233 E HN 0.467 nan 8.360 nan 0.000 0.478 234 H N -1.617 117.424 119.070 -0.049 0.000 3.540 234 H HA 0.221 4.777 4.556 -0.001 0.000 0.259 234 H C 0.654 175.979 175.328 -0.006 0.000 1.197 234 H CA 0.241 56.276 56.048 -0.020 0.000 1.136 234 H CB 0.804 30.552 29.762 -0.023 0.000 1.605 234 H HN -0.002 nan 8.280 nan 0.000 0.657 235 G N 0.998 109.838 108.800 0.067 0.000 2.504 235 G HA2 0.411 4.370 3.960 -0.001 0.000 0.288 235 G HA3 0.411 4.370 3.960 -0.001 0.000 0.288 235 G C -0.394 174.602 174.900 0.161 0.000 1.182 235 G CA -0.243 44.910 45.100 0.089 0.000 0.894 235 G HN 0.005 nan 8.290 nan 0.000 0.521 236 V N 2.977 123.002 119.914 0.185 0.000 2.347 236 V HA 0.309 4.428 4.120 -0.001 0.000 0.280 236 V C -1.799 174.403 176.094 0.180 0.000 1.021 236 V CA -1.476 60.929 62.300 0.175 0.000 0.847 236 V CB 1.578 33.469 31.823 0.112 0.000 0.990 236 V HN 0.655 nan 8.190 nan 0.000 0.444 237 P HA 0.106 nan 4.420 nan 0.000 0.268 237 P C -0.588 176.546 177.300 -0.277 0.000 1.204 237 P CA 0.099 63.058 63.100 -0.234 0.000 0.768 237 P CB 1.197 32.814 31.700 -0.139 0.000 0.842 238 V N 5.029 124.640 119.914 -0.505 0.000 2.333 238 V HA 0.157 4.276 4.120 -0.001 0.000 0.274 238 V C 0.828 176.661 176.094 -0.435 0.000 1.028 238 V CA 0.139 62.263 62.300 -0.294 0.000 0.851 238 V CB 0.008 31.709 31.823 -0.203 0.000 1.000 238 V HN 0.453 nan 8.190 nan 0.000 0.456 239 F N 1.280 121.188 119.950 -0.070 0.000 2.622 239 F HA 0.289 4.816 4.527 -0.001 0.000 0.288 239 F C 1.319 177.099 175.800 -0.033 0.000 1.120 239 F CA 0.037 57.979 58.000 -0.098 0.000 1.423 239 F CB 0.623 39.587 39.000 -0.061 0.000 1.127 239 F HN 0.399 nan 8.300 nan 0.000 0.588 240 E N 0.204 120.518 120.200 0.189 0.000 2.166 240 E HA 0.466 4.815 4.350 -0.001 0.000 0.275 240 E C -0.084 176.566 176.600 0.084 0.000 0.941 240 E CA -0.555 55.934 56.400 0.148 0.000 0.784 240 E CB 1.620 31.415 29.700 0.158 0.000 1.115 240 E HN 0.130 nan 8.360 nan 0.000 0.399 241 G N 1.839 110.687 108.800 0.081 0.000 2.335 241 G HA2 0.417 4.376 3.960 -0.001 0.000 0.316 241 G HA3 0.417 4.376 3.960 -0.001 0.000 0.316 241 G C -0.264 174.668 174.900 0.054 0.000 1.129 241 G CA -0.333 44.805 45.100 0.063 0.000 0.899 241 G HN 0.413 nan 8.290 nan 0.000 0.448 242 T N -0.487 114.087 114.554 0.034 0.000 2.907 242 T HA 0.751 5.100 4.350 -0.001 0.000 0.292 242 T C -0.504 174.205 174.700 0.015 0.000 1.043 242 T CA -0.794 61.324 62.100 0.029 0.000 1.003 242 T CB 1.886 70.773 68.868 0.030 0.000 1.084 242 T HN 0.332 nan 8.240 nan 0.000 0.483 243 I N 1.502 122.081 120.570 0.015 0.000 2.478 243 I HA 0.532 4.701 4.170 -0.001 0.000 0.287 243 I C 1.043 177.165 176.117 0.007 0.000 1.042 243 I CA -0.728 60.575 61.300 0.005 0.000 1.067 243 I CB 1.746 39.748 38.000 0.004 0.000 1.233 243 I HN 1.146 nan 8.210 nan 0.000 0.431 244 G N 4.104 112.906 108.800 0.004 0.000 2.225 244 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.267 244 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.267 244 G C 1.011 175.917 174.900 0.010 0.000 1.024 244 G CA 0.659 45.762 45.100 0.006 0.000 0.784 244 G HN 1.565 nan 8.290 nan 0.000 0.507 245 G N -1.125 107.683 108.800 0.013 0.000 2.225 245 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 245 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 245 G C 0.210 175.123 174.900 0.020 0.000 0.988 245 G CA 1.258 46.368 45.100 0.017 0.000 0.625 245 G HN 1.560 nan 8.290 nan 0.000 0.527 246 E N 0.598 120.810 120.200 0.020 0.000 2.249 246 E HA 0.514 4.864 4.350 -0.001 0.000 0.280 246 E C 0.248 176.866 176.600 0.030 0.000 1.016 246 E CA -0.722 55.692 56.400 0.023 0.000 0.830 246 E CB 1.288 31.000 29.700 0.020 0.000 1.081 246 E HN 0.116 nan 8.360 nan 0.000 0.395 247 V N 5.834 125.770 119.914 0.037 0.000 2.439 247 V HA 0.002 4.121 4.120 -0.001 0.000 0.271 247 V C 1.065 177.188 176.094 0.048 0.000 1.040 247 V CA 0.155 62.484 62.300 0.049 0.000 1.002 247 V CB 0.763 32.621 31.823 0.058 0.000 1.000 247 V HN 0.712 nan 8.190 nan 0.000 0.477 248 V N 2.402 122.347 119.914 0.052 0.000 3.645 248 V HA 0.540 4.659 4.120 -0.001 0.000 0.275 248 V C 0.388 176.521 176.094 0.065 0.000 1.356 248 V CA 0.121 62.453 62.300 0.052 0.000 1.051 248 V CB 0.183 32.035 31.823 0.047 0.000 0.828 248 V HN 0.758 nan 8.190 nan 0.000 0.441 249 R N 0.173 120.720 120.500 0.077 0.000 2.716 249 R HA 0.633 4.972 4.340 -0.001 0.000 0.271 249 R C -1.729 174.627 176.300 0.093 0.000 1.028 249 R CA -0.227 55.923 56.100 0.084 0.000 0.883 249 R CB 1.736 32.101 30.300 0.109 0.000 1.250 249 R HN 0.433 nan 8.270 nan 0.000 0.465 250 E N 0.251 120.500 120.200 0.082 0.000 2.340 250 E HA 0.485 4.834 4.350 -0.001 0.000 0.273 250 E C -0.657 175.942 176.600 -0.001 0.000 0.891 250 E CA -1.039 55.414 56.400 0.089 0.000 0.757 250 E CB 2.156 31.960 29.700 0.174 0.000 1.231 250 E HN 0.734 nan 8.360 nan 0.000 0.439 251 G N 0.519 109.283 108.800 -0.060 0.000 2.563 251 G HA2 0.492 4.452 3.960 -0.001 0.000 0.283 251 G HA3 0.492 4.452 3.960 -0.001 0.000 0.283 251 G C -0.640 174.119 174.900 -0.234 0.000 1.309 251 G CA -0.352 44.694 45.100 -0.089 0.000 1.022 251 G HN 0.479 nan 8.290 nan 0.000 0.501 252 A N -0.967 121.792 122.820 -0.101 0.000 2.289 252 A HA 0.560 4.879 4.320 -0.001 0.000 0.298 252 A C -0.872 176.614 177.584 -0.164 0.000 1.208 252 A CA -0.548 51.428 52.037 -0.101 0.000 0.845 252 A CB 0.260 19.282 19.000 0.036 0.000 1.125 252 A HN 0.596 nan 8.150 nan 0.000 0.517 253 Y N 2.479 122.803 120.300 0.041 0.000 2.882 253 Y HA 0.329 4.878 4.550 -0.001 0.000 0.361 253 Y C 1.522 177.404 175.900 -0.030 0.000 1.058 253 Y CA -0.036 58.014 58.100 -0.083 0.000 1.575 253 Y CB -0.106 38.278 38.460 -0.128 0.000 1.383 253 Y HN 0.753 nan 8.280 nan 0.000 0.515 254 G N -0.087 108.778 108.800 0.109 0.000 2.651 254 G HA2 0.090 4.050 3.960 -0.001 0.000 0.260 254 G HA3 0.090 4.050 3.960 -0.001 0.000 0.260 254 G C 0.735 175.680 174.900 0.075 0.000 1.216 254 G CA -0.320 44.834 45.100 0.090 0.000 0.913 254 G HN 0.255 nan 8.290 nan 0.000 0.535 255 E N -0.414 119.822 120.200 0.060 0.000 2.340 255 E HA 0.023 4.372 4.350 -0.001 0.000 0.194 255 E C 0.608 177.239 176.600 0.052 0.000 0.996 255 E CA 0.399 56.829 56.400 0.049 0.000 0.869 255 E CB 0.265 29.988 29.700 0.037 0.000 0.835 255 E HN 0.384 nan 8.360 nan 0.000 0.493 256 K N 1.485 121.917 120.400 0.054 0.000 2.349 256 K HA 0.268 4.587 4.320 -0.001 0.000 0.289 256 K C 0.065 176.702 176.600 0.062 0.000 1.064 256 K CA -0.029 56.286 56.287 0.046 0.000 0.947 256 K CB 0.867 33.385 32.500 0.031 0.000 1.007 256 K HN -0.049 nan 8.250 nan 0.000 0.478 257 I N 4.719 125.326 120.570 0.062 0.000 2.315 257 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 257 I C 0.227 176.389 176.117 0.075 0.000 1.006 257 I CA -0.669 60.681 61.300 0.085 0.000 1.265 257 I CB 0.974 39.024 38.000 0.083 0.000 1.387 257 I HN 0.332 nan 8.210 nan 0.000 0.475 258 V N 2.744 122.722 119.914 0.106 0.000 3.167 258 V HA 0.847 4.967 4.120 -0.001 0.000 0.310 258 V C 0.462 176.649 176.094 0.154 0.000 1.207 258 V CA -0.776 61.602 62.300 0.130 0.000 1.059 258 V CB 1.448 33.371 31.823 0.166 0.000 1.079 258 V HN 0.970 nan 8.190 nan 0.000 0.446 259 A N 1.468 124.383 122.820 0.157 0.000 2.640 259 A HA -0.229 4.090 4.320 -0.001 0.000 0.300 259 A C 0.757 178.373 177.584 0.054 0.000 1.499 259 A CA 1.555 53.628 52.037 0.059 0.000 0.759 259 A CB -2.501 16.469 19.000 -0.050 0.000 1.048 259 A HN 1.740 nan 8.150 nan 0.000 0.450 260 N N -0.890 117.845 118.700 0.058 0.000 2.203 260 N HA 0.245 4.985 4.740 -0.001 0.000 0.207 260 N C -0.023 175.505 175.510 0.030 0.000 1.130 260 N CA 0.261 53.333 53.050 0.037 0.000 0.861 260 N CB 0.429 38.943 38.487 0.045 0.000 1.005 260 N HN 0.449 nan 8.380 nan 0.000 0.507 261 D N 1.279 121.715 120.400 0.061 0.000 2.346 261 D HA 0.349 4.988 4.640 -0.001 0.000 0.255 261 D C -1.310 175.079 176.300 0.149 0.000 1.276 261 D CA -0.352 53.721 54.000 0.122 0.000 0.941 261 D CB 0.679 41.553 40.800 0.124 0.000 1.199 261 D HN 0.158 nan 8.370 nan 0.000 0.537 262 I N 2.284 122.954 120.570 0.166 0.000 2.465 262 I HA 0.499 4.668 4.170 -0.001 0.000 0.291 262 I C -0.235 176.001 176.117 0.198 0.000 1.014 262 I CA -0.697 60.694 61.300 0.150 0.000 1.093 262 I CB 1.950 40.007 38.000 0.094 0.000 1.267 262 I HN 0.347 nan 8.210 nan 0.000 0.431 263 S N 5.839 121.568 115.700 0.048 0.000 2.564 263 S HA 0.767 5.236 4.470 -0.001 0.000 0.274 263 S C -1.047 173.239 174.600 -0.524 0.000 1.124 263 S CA -0.760 57.220 58.200 -0.366 0.000 0.869 263 S CB 2.548 65.212 63.200 -0.893 0.000 1.105 263 S HN 0.462 nan 8.310 nan 0.000 0.472 264 I N 1.267 121.164 120.570 -1.122 0.000 2.530 264 I HA 0.839 5.008 4.170 -0.001 0.000 0.297 264 I C -1.994 173.524 176.117 -0.999 0.000 1.011 264 I CA -0.722 59.983 61.300 -0.992 0.000 1.107 264 I CB 1.240 38.350 38.000 -1.483 0.000 1.285 264 I HN 0.862 nan 8.210 nan 0.000 0.436 265 W N 6.399 127.514 121.300 -0.309 0.000 2.936 265 W HA 0.608 5.267 4.660 -0.001 0.000 0.338 265 W C -1.024 175.529 176.519 0.057 0.000 1.121 265 W CA -0.660 56.620 57.345 -0.109 0.000 1.209 265 W CB 1.024 30.394 29.460 -0.149 0.000 1.420 265 W HN 0.248 nan 8.180 nan 0.000 0.516 266 L N 4.592 126.054 121.223 0.398 0.000 2.461 266 L HA 0.100 4.439 4.340 -0.001 0.000 0.272 266 L C -0.827 176.153 176.870 0.184 0.000 1.197 266 L CA -1.130 53.901 54.840 0.317 0.000 0.836 266 L CB 0.822 42.981 42.059 0.167 0.000 1.105 266 L HN 0.248 nan 8.230 nan 0.000 0.477 267 P HA 0.059 nan 4.420 nan 0.000 0.249 267 P C 0.352 177.919 177.300 0.444 0.000 1.229 267 P CA 0.574 63.687 63.100 0.021 0.000 0.788 267 P CB 0.594 32.103 31.700 -0.319 0.000 1.072 268 G N -0.827 108.200 108.800 0.378 0.000 2.906 268 G HA2 0.151 4.110 3.960 -0.001 0.000 0.235 268 G HA3 0.151 4.110 3.960 -0.001 0.000 0.235 268 G C -1.539 173.446 174.900 0.142 0.000 3.666 268 G CA -0.267 45.070 45.100 0.394 0.000 0.647 268 G HN 0.264 nan 8.290 nan 0.000 0.417 269 V N 1.630 121.463 119.914 -0.136 0.000 2.686 269 V HA 0.874 4.993 4.120 -0.001 0.000 0.306 269 V C -0.751 175.182 176.094 -0.267 0.000 1.065 269 V CA -1.062 60.923 62.300 -0.526 0.000 0.894 269 V CB 1.802 32.804 31.823 -1.368 0.000 1.004 269 V HN 0.785 nan 8.190 nan 0.000 0.424 270 L N 5.995 127.095 121.223 -0.206 0.000 2.325 270 L HA 0.648 4.987 4.340 -0.001 0.000 0.279 270 L C -0.291 176.574 176.870 -0.009 0.000 1.054 270 L CA 0.084 54.900 54.840 -0.040 0.000 0.804 270 L CB 1.382 43.506 42.059 0.107 0.000 1.200 270 L HN 0.802 nan 8.230 nan 0.000 0.436 271 K N 4.132 124.570 120.400 0.063 0.000 2.413 271 K HA 0.633 4.952 4.320 -0.001 0.000 0.257 271 K C -1.974 174.618 176.600 -0.013 0.000 0.946 271 K CA -0.651 55.648 56.287 0.019 0.000 0.823 271 K CB 1.546 34.154 32.500 0.179 0.000 1.109 271 K HN 0.487 nan 8.250 nan 0.000 0.427 272 V N 3.890 123.739 119.914 -0.108 0.000 2.378 272 V HA 0.348 4.467 4.120 -0.001 0.000 0.288 272 V C -0.876 175.175 176.094 -0.071 0.000 1.016 272 V CA -0.946 61.309 62.300 -0.074 0.000 0.840 272 V CB 1.238 32.966 31.823 -0.157 0.000 0.994 272 V HN 0.835 nan 8.190 nan 0.000 0.431 273 N N 6.248 124.944 118.700 -0.007 0.000 2.371 273 N HA 0.607 5.347 4.740 -0.001 0.000 0.291 273 N C -3.126 172.408 175.510 0.040 0.000 1.053 273 N CA -1.402 51.650 53.050 0.002 0.000 0.870 273 N CB 3.670 42.161 38.487 0.007 0.000 1.503 273 N HN 0.354 nan 8.380 nan 0.000 0.485 274 P HA 0.463 nan 4.420 nan 0.000 0.287 274 P C -1.463 175.894 177.300 0.094 0.000 1.270 274 P CA -0.311 62.798 63.100 0.014 0.000 0.844 274 P CB 1.281 32.971 31.700 -0.017 0.000 1.068 275 F N 2.595 122.430 119.950 -0.191 0.000 2.704 275 F HA 0.277 4.803 4.527 -0.001 0.000 0.312 275 F C -2.266 173.355 175.800 -0.299 0.000 1.108 275 F CA -1.666 56.192 58.000 -0.237 0.000 1.005 275 F CB 2.236 41.111 39.000 -0.208 0.000 1.277 275 F HN 0.131 nan 8.300 nan 0.000 0.445 276 P HA 0.088 nan 4.420 nan 0.000 0.255 276 P C -0.763 175.962 177.300 -0.957 0.000 1.248 276 P CA 0.615 62.750 63.100 -1.607 0.000 0.807 276 P CB 0.215 31.189 31.700 -1.211 0.000 1.150 277 N N -0.263 118.006 118.700 -0.718 0.000 2.229 277 N HA 0.324 5.063 4.740 -0.001 0.000 0.298 277 N C -2.253 173.111 175.510 -0.243 0.000 1.114 277 N CA -2.379 50.411 53.050 -0.432 0.000 0.776 277 N CB 1.635 39.825 38.487 -0.495 0.000 1.501 277 N HN -0.394 nan 8.380 nan 0.000 0.474 278 P HA -0.143 nan 4.420 nan 0.000 0.219 278 P C -0.297 176.964 177.300 -0.064 0.000 1.144 278 P CA 1.311 64.374 63.100 -0.061 0.000 0.806 278 P CB 0.095 31.782 31.700 -0.022 0.000 0.771 279 D N -3.014 117.334 120.400 -0.088 0.000 2.424 279 D HA 0.102 4.741 4.640 -0.001 0.000 0.220 279 D C 0.464 176.691 176.300 -0.121 0.000 1.150 279 D CA 0.179 54.132 54.000 -0.078 0.000 0.831 279 D CB -0.239 40.535 40.800 -0.044 0.000 0.981 279 D HN 0.155 nan 8.370 nan 0.000 0.500 280 M N -0.348 119.152 119.600 -0.165 0.000 2.719 280 M HA 0.556 5.035 4.480 -0.001 0.000 0.291 280 M C -0.719 175.496 176.300 -0.141 0.000 1.264 280 M CA -0.772 54.419 55.300 -0.182 0.000 0.811 280 M CB 2.934 35.353 32.600 -0.301 0.000 1.756 280 M HN -0.254 nan 8.290 nan 0.000 0.464 281 M N 0.791 120.311 119.600 -0.133 0.000 2.550 281 M HA 0.421 4.900 4.480 -0.001 0.000 0.292 281 M C -1.356 174.780 176.300 -0.273 0.000 1.221 281 M CA -0.579 54.581 55.300 -0.233 0.000 0.873 281 M CB 3.012 35.393 32.600 -0.365 0.000 1.727 281 M HN 0.607 nan 8.290 nan 0.000 0.459 282 Q N 1.691 121.292 119.800 -0.332 0.000 2.340 282 Q HA 0.651 4.990 4.340 -0.001 0.000 0.268 282 Q C -2.092 173.705 176.000 -0.338 0.000 1.031 282 Q CA -0.430 55.283 55.803 -0.150 0.000 0.804 282 Q CB 1.636 30.435 28.738 0.101 0.000 1.286 282 Q HN 0.587 nan 8.270 nan 0.000 0.448 283 F N 2.582 122.659 119.950 0.212 0.000 2.507 283 F HA 0.367 4.893 4.527 -0.001 0.000 0.328 283 F C -0.410 175.470 175.800 0.134 0.000 1.136 283 F CA -0.664 57.391 58.000 0.092 0.000 0.930 283 F CB 1.705 40.820 39.000 0.191 0.000 1.166 283 F HN 0.462 nan 8.300 nan 0.000 0.436 284 E N 2.581 122.835 120.200 0.090 0.000 2.292 284 E HA 0.373 4.722 4.350 -0.001 0.000 0.272 284 E C -1.814 174.656 176.600 -0.215 0.000 0.881 284 E CA -0.925 55.558 56.400 0.139 0.000 0.754 284 E CB 2.152 31.958 29.700 0.176 0.000 1.201 284 E HN 0.513 nan 8.360 nan 0.000 0.425 285 W N 2.208 123.419 121.300 -0.148 0.000 2.512 285 W HA 0.341 5.000 4.660 -0.002 0.000 0.335 285 W C -0.964 175.421 176.519 -0.222 0.000 1.088 285 W CA -0.890 56.339 57.345 -0.194 0.000 1.236 285 W CB 1.690 31.146 29.460 -0.007 0.000 1.307 285 W HN 0.607 nan 8.180 nan 0.000 0.567 286 Y N 1.114 121.751 120.300 0.561 0.000 2.805 286 Y HA 0.294 4.843 4.550 -0.001 0.000 0.339 286 Y C 0.145 176.325 175.900 0.467 0.000 1.012 286 Y CA -0.850 57.543 58.100 0.487 0.000 1.262 286 Y CB 0.257 38.853 38.460 0.227 0.000 1.100 286 Y HN -0.131 nan 8.280 nan 0.000 0.559 287 V N 4.965 125.209 119.914 0.550 0.000 2.432 287 V HA 0.279 4.398 4.120 -0.001 0.000 0.271 287 V C -2.235 173.941 176.094 0.136 0.000 1.046 287 V CA -2.278 60.196 62.300 0.289 0.000 0.945 287 V CB 1.063 33.062 31.823 0.294 0.000 0.992 287 V HN 0.422 nan 8.190 nan 0.000 0.471 288 P HA 0.266 nan 4.420 nan 0.000 0.271 288 P C 0.484 177.676 177.300 -0.181 0.000 1.233 288 P CA 0.242 63.217 63.100 -0.208 0.000 0.764 288 P CB 0.786 32.125 31.700 -0.600 0.000 0.825 289 I N 1.795 122.307 120.570 -0.095 0.000 2.685 289 I HA 0.057 4.226 4.170 -0.001 0.000 0.251 289 I C 0.677 176.738 176.117 -0.093 0.000 1.102 289 I CA 1.027 62.239 61.300 -0.147 0.000 1.442 289 I CB 0.127 37.972 38.000 -0.259 0.000 1.194 289 I HN 0.406 nan 8.210 nan 0.000 0.448 290 D N -1.277 119.098 120.400 -0.041 0.000 2.825 290 D HA 0.002 4.641 4.640 -0.001 0.000 0.327 290 D C 0.288 176.613 176.300 0.042 0.000 1.277 290 D CA -0.515 53.478 54.000 -0.012 0.000 0.950 290 D CB 0.147 40.941 40.800 -0.009 0.000 1.438 290 D HN 0.150 nan 8.370 nan 0.000 0.526 291 E N -0.606 119.624 120.200 0.050 0.000 2.333 291 E HA -0.150 4.199 4.350 -0.001 0.000 0.198 291 E C 0.318 176.978 176.600 0.099 0.000 1.007 291 E CA 0.965 57.416 56.400 0.085 0.000 0.845 291 E CB -0.384 29.356 29.700 0.068 0.000 0.766 291 E HN 0.325 nan 8.360 nan 0.000 0.507 292 N N 0.573 119.320 118.700 0.079 0.000 2.205 292 N HA 0.035 4.774 4.740 -0.001 0.000 0.201 292 N C -0.078 175.489 175.510 0.095 0.000 1.128 292 N CA 0.957 54.056 53.050 0.081 0.000 0.867 292 N CB 1.354 39.874 38.487 0.055 0.000 0.996 292 N HN 0.324 nan 8.380 nan 0.000 0.503 293 T N -1.359 113.253 114.554 0.097 0.000 2.843 293 T HA 0.450 4.799 4.350 -0.001 0.000 0.302 293 T C -0.947 173.835 174.700 0.137 0.000 1.232 293 T CA -0.795 61.351 62.100 0.076 0.000 1.009 293 T CB 2.800 71.644 68.868 -0.040 0.000 1.254 293 T HN 0.218 nan 8.240 nan 0.000 0.504 294 H N -0.387 118.705 119.070 0.037 0.000 3.008 294 H HA 0.474 5.029 4.556 -0.002 0.000 0.354 294 H C -2.056 173.328 175.328 0.094 0.000 1.252 294 H CA -0.937 55.161 56.048 0.083 0.000 1.117 294 H CB 0.719 30.639 29.762 0.262 0.000 1.857 294 H HN 0.607 nan 8.280 nan 0.000 0.547 295 Y N 1.138 121.603 120.300 0.275 0.000 2.316 295 Y HA 0.140 4.690 4.550 -0.001 0.000 0.331 295 Y C -0.257 175.940 175.900 0.496 0.000 1.083 295 Y CA -0.394 57.859 58.100 0.255 0.000 1.206 295 Y CB 0.582 39.172 38.460 0.217 0.000 1.195 295 Y HN 0.505 nan 8.280 nan 0.000 0.497 296 Y N 6.004 126.572 120.300 0.447 0.000 2.700 296 Y HA 0.275 4.825 4.550 -0.001 0.000 0.333 296 Y C -1.490 174.646 175.900 0.393 0.000 1.036 296 Y CA -2.311 56.071 58.100 0.469 0.000 1.287 296 Y CB -0.474 38.214 38.460 0.380 0.000 1.132 296 Y HN 0.507 nan 8.280 nan 0.000 0.510 297 F N 5.964 126.062 119.950 0.247 0.000 2.377 297 F HA 0.381 4.907 4.527 -0.002 0.000 0.360 297 F C -0.159 175.697 175.800 0.093 0.000 1.147 297 F CA -0.284 57.758 58.000 0.070 0.000 1.170 297 F CB 0.274 39.244 39.000 -0.049 0.000 1.339 297 F HN 0.441 nan 8.300 nan 0.000 0.552 298 Q N 3.417 123.136 119.800 -0.134 0.000 2.241 298 Q HA 0.519 4.858 4.340 -0.001 0.000 0.254 298 Q C -0.313 175.808 176.000 0.202 0.000 0.917 298 Q CA -0.697 55.108 55.803 0.002 0.000 0.919 298 Q CB 1.847 30.479 28.738 -0.176 0.000 1.237 298 Q HN 0.657 nan 8.270 nan 0.000 0.434 299 T N -0.567 114.229 114.554 0.403 0.000 2.916 299 T HA 0.662 5.012 4.350 -0.001 0.000 0.305 299 T C -0.906 174.086 174.700 0.487 0.000 1.119 299 T CA -0.835 61.561 62.100 0.493 0.000 1.008 299 T CB 0.811 70.132 68.868 0.755 0.000 1.129 299 T HN 0.410 nan 8.240 nan 0.000 0.480 300 L N 1.995 123.469 121.223 0.419 0.000 2.362 300 L HA 0.784 5.123 4.340 -0.001 0.000 0.275 300 L C 0.483 177.598 176.870 0.407 0.000 0.998 300 L CA -0.970 54.097 54.840 0.378 0.000 0.820 300 L CB 2.072 44.373 42.059 0.405 0.000 1.270 300 L HN 1.052 nan 8.230 nan 0.000 0.415 301 G N 2.070 111.077 108.800 0.345 0.000 2.452 301 G HA2 0.622 4.581 3.960 -0.001 0.000 0.324 301 G HA3 0.622 4.581 3.960 -0.001 0.000 0.324 301 G C -1.484 173.398 174.900 -0.030 0.000 1.214 301 G CA -0.412 44.837 45.100 0.248 0.000 0.947 301 G HN 0.503 nan 8.290 nan 0.000 0.478 302 K N 2.500 122.699 120.400 -0.334 0.000 2.535 302 K HA 0.479 4.798 4.320 -0.001 0.000 0.250 302 K C -2.909 173.473 176.600 -0.364 0.000 0.948 302 K CA -1.682 54.319 56.287 -0.476 0.000 0.796 302 K CB 3.001 34.915 32.500 -0.978 0.000 1.216 302 K HN 0.183 nan 8.250 nan 0.000 0.432 303 P HA 0.069 nan 4.420 nan 0.000 0.267 303 P C -1.076 176.137 177.300 -0.144 0.000 1.209 303 P CA -0.299 62.718 63.100 -0.138 0.000 0.763 303 P CB 0.501 32.151 31.700 -0.084 0.000 0.816 304 C N 3.318 122.548 119.300 -0.115 0.000 2.441 304 C HA 0.564 5.023 4.460 -0.001 0.000 0.318 304 C C 1.506 176.466 174.990 -0.049 0.000 1.222 304 C CA -0.038 58.933 59.018 -0.078 0.000 1.474 304 C CB 1.139 28.839 27.740 -0.066 0.000 2.125 304 C HN 0.634 nan 8.230 nan 0.000 0.479 305 A N 3.082 125.883 122.820 -0.033 0.000 2.081 305 A HA 0.199 4.519 4.320 -0.001 0.000 0.214 305 A C 0.616 178.190 177.584 -0.017 0.000 1.158 305 A CA 0.841 52.863 52.037 -0.025 0.000 0.724 305 A CB -0.178 18.811 19.000 -0.019 0.000 0.826 305 A HN 0.993 nan 8.150 nan 0.000 0.463 306 N N -2.293 116.401 118.700 -0.010 0.000 2.972 306 N HA 0.378 5.117 4.740 -0.001 0.000 0.262 306 N C -0.809 174.703 175.510 0.003 0.000 1.478 306 N CA -0.300 52.747 53.050 -0.004 0.000 0.841 306 N CB 0.141 38.627 38.487 -0.001 0.000 1.512 306 N HN -0.157 nan 8.380 nan 0.000 0.548 307 D N -0.504 119.899 120.400 0.005 0.000 2.264 307 D HA -0.081 4.559 4.640 -0.001 0.000 0.208 307 D C 0.757 177.070 176.300 0.020 0.000 0.966 307 D CA 1.111 55.118 54.000 0.011 0.000 0.864 307 D CB 0.066 40.869 40.800 0.006 0.000 0.933 307 D HN 0.639 nan 8.370 nan 0.000 0.499 308 E N 0.787 120.999 120.200 0.019 0.000 2.072 308 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 308 E C 1.794 178.419 176.600 0.040 0.000 0.985 308 E CA 0.761 57.176 56.400 0.025 0.000 0.801 308 E CB -0.084 29.628 29.700 0.019 0.000 0.750 308 E HN 0.407 nan 8.360 nan 0.000 0.452 309 E N 0.846 121.069 120.200 0.039 0.000 2.107 309 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 309 E C 2.159 178.817 176.600 0.098 0.000 0.982 309 E CA 0.530 56.964 56.400 0.056 0.000 0.809 309 E CB -0.032 29.684 29.700 0.026 0.000 0.756 309 E HN 0.144 nan 8.360 nan 0.000 0.459 310 R N 1.020 121.567 120.500 0.078 0.000 2.081 310 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 310 R C 2.303 178.680 176.300 0.127 0.000 1.131 310 R CA 1.306 57.475 56.100 0.116 0.000 0.960 310 R CB -0.147 30.190 30.300 0.061 0.000 0.856 310 R HN -0.109 nan 8.270 nan 0.000 0.436 311 K N 1.432 121.879 120.400 0.078 0.000 2.057 311 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 311 K C 1.858 178.503 176.600 0.075 0.000 1.049 311 K CA 1.621 57.943 56.287 0.058 0.000 0.931 311 K CB -0.069 32.452 32.500 0.036 0.000 0.714 311 K HN -0.006 nan 8.250 nan 0.000 0.440 312 K N -0.974 119.483 120.400 0.096 0.000 2.026 312 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 312 K C 2.163 178.866 176.600 0.171 0.000 1.048 312 K CA 1.545 57.897 56.287 0.108 0.000 0.929 312 K CB -0.458 32.106 32.500 0.106 0.000 0.713 312 K HN 0.202 nan 8.250 nan 0.000 0.439 313 Y N 2.303 122.652 120.300 0.082 0.000 2.128 313 Y HA -0.250 4.299 4.550 -0.001 0.000 0.284 313 Y C 2.319 178.317 175.900 0.164 0.000 1.154 313 Y CA 2.054 60.233 58.100 0.132 0.000 1.149 313 Y CB -0.436 38.077 38.460 0.089 0.000 0.976 313 Y HN 0.223 nan 8.280 nan 0.000 0.505 314 E N 0.567 120.757 120.200 -0.017 0.000 2.085 314 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 314 E C 1.974 178.572 176.600 -0.003 0.000 0.994 314 E CA 2.031 58.377 56.400 -0.091 0.000 0.801 314 E CB -0.235 29.445 29.700 -0.034 0.000 0.743 314 E HN 0.745 nan 8.360 nan 0.000 0.453 315 Q N -0.046 119.763 119.800 0.015 0.000 2.084 315 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 315 Q C 2.205 178.188 176.000 -0.028 0.000 0.978 315 Q CA 1.636 57.439 55.803 -0.000 0.000 0.844 315 Q CB -0.139 28.601 28.738 0.003 0.000 0.898 315 Q HN 0.432 nan 8.270 nan 0.000 0.426 316 E N 0.227 120.424 120.200 -0.004 0.000 2.106 316 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 316 E C 1.696 178.216 176.600 -0.133 0.000 0.984 316 E CA 0.778 57.128 56.400 -0.083 0.000 0.806 316 E CB -0.190 29.568 29.700 0.096 0.000 0.750 316 E HN 0.245 nan 8.360 nan 0.000 0.458 317 F N 2.457 122.323 119.950 -0.141 0.000 2.102 317 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 317 F C 2.170 177.908 175.800 -0.104 0.000 1.105 317 F CA 1.463 59.406 58.000 -0.095 0.000 1.239 317 F CB 0.127 38.932 39.000 -0.325 0.000 0.991 317 F HN -0.147 nan 8.300 nan 0.000 0.474 318 E N 0.084 120.243 120.200 -0.069 0.000 2.106 318 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 318 E C 2.426 178.907 176.600 -0.198 0.000 0.984 318 E CA 1.516 57.828 56.400 -0.146 0.000 0.806 318 E CB -0.644 29.043 29.700 -0.021 0.000 0.750 318 E HN 0.541 nan 8.360 nan 0.000 0.458 319 S N -0.416 115.171 115.700 -0.189 0.000 2.478 319 S HA 0.060 4.529 4.470 -0.001 0.000 0.222 319 S C 1.793 176.229 174.600 -0.274 0.000 1.008 319 S CA 0.793 58.875 58.200 -0.197 0.000 0.928 319 S CB 0.513 63.614 63.200 -0.165 0.000 0.781 319 S HN 0.088 nan 8.310 nan 0.000 0.518 320 K N -0.283 119.875 120.400 -0.402 0.000 2.524 320 K HA 0.244 4.563 4.320 -0.001 0.000 0.210 320 K C 1.439 177.784 176.600 -0.424 0.000 1.340 320 K CA 0.047 56.015 56.287 -0.533 0.000 0.880 320 K CB -0.510 31.434 32.500 -0.926 0.000 1.616 320 K HN 0.345 nan 8.250 nan 0.000 0.457 321 W N 2.514 123.697 121.300 -0.194 0.000 2.338 321 W HA -0.118 4.541 4.660 -0.002 0.000 0.304 321 W C 2.248 178.568 176.519 -0.333 0.000 1.212 321 W CA 0.974 58.194 57.345 -0.209 0.000 1.264 321 W CB 0.009 29.410 29.460 -0.097 0.000 1.142 321 W HN 0.231 nan 8.180 nan 0.000 0.512 322 K N 0.544 120.674 120.400 -0.450 0.000 2.001 322 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 322 K C -0.471 176.016 176.600 -0.188 0.000 1.048 322 K CA 1.680 57.655 56.287 -0.519 0.000 0.932 322 K CB -1.284 30.697 32.500 -0.864 0.000 0.715 322 K HN -0.014 nan 8.250 nan 0.000 0.437 323 P HA -0.140 nan 4.420 nan 0.000 0.218 323 P C 1.546 178.847 177.300 0.002 0.000 1.152 323 P CA 1.335 64.395 63.100 -0.067 0.000 0.826 323 P CB -0.017 31.629 31.700 -0.090 0.000 0.790 324 M N -1.145 118.455 119.600 -0.000 0.000 2.287 324 M HA 0.072 4.551 4.480 -0.001 0.000 0.266 324 M C 1.861 178.259 176.300 0.163 0.000 1.079 324 M CA 1.503 56.842 55.300 0.065 0.000 1.146 324 M CB -0.077 32.533 32.600 0.017 0.000 1.374 324 M HN -0.109 nan 8.290 nan 0.000 0.435 325 A N 0.184 123.115 122.820 0.184 0.000 1.997 325 A HA 0.149 4.468 4.320 -0.001 0.000 0.214 325 A C 1.769 179.529 177.584 0.294 0.000 1.458 325 A CA 0.094 52.268 52.037 0.229 0.000 0.692 325 A CB -0.811 18.268 19.000 0.133 0.000 1.145 325 A HN 0.427 nan 8.150 nan 0.000 0.515 326 L N -0.369 120.981 121.223 0.211 0.000 2.081 326 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 326 L C 2.449 179.458 176.870 0.231 0.000 1.080 326 L CA 1.916 56.885 54.840 0.215 0.000 0.754 326 L CB -0.458 41.672 42.059 0.117 0.000 0.893 326 L HN 0.542 nan 8.230 nan 0.000 0.433 327 E N -0.823 119.485 120.200 0.179 0.000 2.134 327 E HA 0.008 4.358 4.350 -0.001 0.000 0.194 327 E C 2.181 178.907 176.600 0.210 0.000 0.937 327 E CA 0.571 57.079 56.400 0.179 0.000 0.874 327 E CB -0.217 29.545 29.700 0.103 0.000 0.853 327 E HN 0.365 nan 8.360 nan 0.000 0.471 328 G N 0.455 109.371 108.800 0.193 0.000 2.448 328 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.219 328 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.219 328 G C 1.220 176.294 174.900 0.292 0.000 1.127 328 G CA 0.562 45.785 45.100 0.206 0.000 0.766 328 G HN 0.148 nan 8.290 nan 0.000 0.552 329 F N 0.859 120.923 119.950 0.189 0.000 2.298 329 F HA 0.236 4.763 4.527 -0.001 0.000 0.282 329 F C 2.288 178.253 175.800 0.274 0.000 1.045 329 F CA 0.750 58.876 58.000 0.211 0.000 1.280 329 F CB -0.093 39.026 39.000 0.198 0.000 1.114 329 F HN 0.097 nan 8.300 nan 0.000 0.546 330 N N 0.367 119.349 118.700 0.470 0.000 2.453 330 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 330 N C 1.118 176.818 175.510 0.317 0.000 1.041 330 N CA 0.589 53.897 53.050 0.430 0.000 0.900 330 N CB -0.169 38.673 38.487 0.593 0.000 0.961 330 N HN 0.196 nan 8.380 nan 0.000 0.443 331 N N 1.205 120.072 118.700 0.278 0.000 2.205 331 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 331 N C 0.837 176.464 175.510 0.194 0.000 1.015 331 N CA 0.973 54.174 53.050 0.252 0.000 0.862 331 N CB -0.170 38.464 38.487 0.245 0.000 0.986 331 N HN 0.282 nan 8.380 nan 0.000 0.429 332 D N 0.662 121.120 120.400 0.097 0.000 2.219 332 D HA -0.094 4.545 4.640 -0.001 0.000 0.205 332 D C 0.994 176.905 176.300 -0.649 0.000 0.970 332 D CA 0.705 54.563 54.000 -0.236 0.000 0.851 332 D CB -0.093 40.575 40.800 -0.221 0.000 0.943 332 D HN 0.293 nan 8.370 nan 0.000 0.488 333 D N 0.537 120.792 120.400 -0.241 0.000 2.178 333 D HA -0.067 4.572 4.640 -0.001 0.000 0.202 333 D C 2.322 178.465 176.300 -0.262 0.000 0.974 333 D CA 0.286 54.145 54.000 -0.236 0.000 0.841 333 D CB 0.107 40.900 40.800 -0.012 0.000 0.953 333 D HN 0.303 nan 8.370 nan 0.000 0.478 334 I N 1.423 121.916 120.570 -0.129 0.000 2.142 334 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 334 I C 2.723 178.853 176.117 0.023 0.000 1.078 334 I CA 0.973 62.261 61.300 -0.020 0.000 1.343 334 I CB -0.440 37.635 38.000 0.126 0.000 1.046 334 I HN 0.231 nan 8.210 nan 0.000 0.405 335 W N 1.600 122.906 121.300 0.011 0.000 2.519 335 W HA 0.110 4.769 4.660 -0.001 0.000 0.266 335 W C 2.207 178.716 176.519 -0.016 0.000 1.253 335 W CA 0.662 58.008 57.345 0.001 0.000 1.274 335 W CB -0.989 28.470 29.460 -0.002 0.000 1.114 335 W HN 0.058 nan 8.180 nan 0.000 0.596 336 A N 2.301 124.806 122.820 -0.525 0.000 1.873 336 A HA -0.166 4.154 4.320 -0.001 0.000 0.215 336 A C 2.231 179.707 177.584 -0.180 0.000 1.186 336 A CA 1.867 53.621 52.037 -0.471 0.000 0.616 336 A CB -0.841 17.787 19.000 -0.621 0.000 0.823 336 A HN 0.293 nan 8.150 nan 0.000 0.442 337 R N -0.096 120.304 120.500 -0.165 0.000 2.091 337 R HA -0.154 4.186 4.340 -0.001 0.000 0.238 337 R C 2.084 178.380 176.300 -0.008 0.000 1.136 337 R CA 1.688 57.727 56.100 -0.101 0.000 0.959 337 R CB -0.416 29.838 30.300 -0.078 0.000 0.856 337 R HN 0.683 nan 8.270 nan 0.000 0.437 338 E N 0.553 120.783 120.200 0.050 0.000 2.153 338 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 338 E C 1.956 178.612 176.600 0.093 0.000 0.988 338 E CA 1.069 57.523 56.400 0.091 0.000 0.811 338 E CB -0.104 29.674 29.700 0.130 0.000 0.746 338 E HN 0.389 nan 8.360 nan 0.000 0.466 339 A N 0.708 123.591 122.820 0.105 0.000 2.067 339 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 339 A C 1.996 179.620 177.584 0.067 0.000 1.158 339 A CA 0.932 53.031 52.037 0.103 0.000 0.661 339 A CB -0.247 18.841 19.000 0.146 0.000 0.801 339 A HN 0.149 nan 8.150 nan 0.000 0.452 340 M N -0.894 118.742 119.600 0.060 0.000 2.556 340 M HA 0.003 4.483 4.480 -0.001 0.000 0.245 340 M C 1.661 178.067 176.300 0.178 0.000 1.128 340 M CA 0.183 55.554 55.300 0.119 0.000 1.069 340 M CB 0.104 32.753 32.600 0.082 0.000 1.469 340 M HN 0.238 nan 8.290 nan 0.000 0.494 341 V N 0.879 120.859 119.914 0.109 0.000 2.252 341 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 341 V C 1.776 177.934 176.094 0.108 0.000 1.056 341 V CA 2.069 64.432 62.300 0.104 0.000 1.022 341 V CB -0.623 31.247 31.823 0.078 0.000 0.641 341 V HN 0.429 nan 8.190 nan 0.000 0.445 342 D N -0.570 119.885 120.400 0.092 0.000 2.104 342 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 342 D C 1.907 178.253 176.300 0.075 0.000 0.994 342 D CA 1.390 55.434 54.000 0.073 0.000 0.830 342 D CB -0.412 40.424 40.800 0.060 0.000 0.959 342 D HN 0.435 nan 8.370 nan 0.000 0.452 343 F N 0.166 120.038 119.950 -0.131 0.000 2.216 343 F HA -0.203 4.322 4.527 -0.002 0.000 0.300 343 F C 1.639 177.134 175.800 -0.508 0.000 1.085 343 F CA 1.176 58.983 58.000 -0.322 0.000 1.326 343 F CB -0.299 38.446 39.000 -0.424 0.000 1.027 343 F HN -0.022 nan 8.300 nan 0.000 0.497 344 Y N -1.124 119.051 120.300 -0.208 0.000 2.449 344 Y HA 0.362 4.911 4.550 -0.001 0.000 0.254 344 Y C 2.178 177.981 175.900 -0.161 0.000 1.140 344 Y CA 0.343 58.200 58.100 -0.405 0.000 1.272 344 Y CB -0.769 37.357 38.460 -0.557 0.000 1.114 344 Y HN 0.054 nan 8.280 nan 0.000 0.525 345 A N 0.642 123.479 122.820 0.028 0.000 1.940 345 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 345 A C 1.514 179.122 177.584 0.039 0.000 1.176 345 A CA 2.146 54.214 52.037 0.052 0.000 0.631 345 A CB -0.584 18.441 19.000 0.042 0.000 0.814 345 A HN 0.487 nan 8.150 nan 0.000 0.446 346 D N -2.157 118.236 120.400 -0.012 0.000 2.325 346 D HA 0.103 4.742 4.640 -0.001 0.000 0.225 346 D C -0.117 176.191 176.300 0.014 0.000 1.096 346 D CA 0.482 54.479 54.000 -0.006 0.000 0.844 346 D CB -0.218 40.561 40.800 -0.035 0.000 0.925 346 D HN 0.345 nan 8.370 nan 0.000 0.513 347 D N -0.107 120.331 120.400 0.063 0.000 2.978 347 D HA -0.168 4.471 4.640 -0.001 0.000 0.205 347 D C 1.142 177.508 176.300 0.110 0.000 1.093 347 D CA 0.807 54.946 54.000 0.231 0.000 1.006 347 D CB -0.586 40.349 40.800 0.225 0.000 1.116 347 D HN 0.294 nan 8.370 nan 0.000 0.419 348 K N 0.085 120.403 120.400 -0.136 0.000 2.296 348 K HA 0.088 4.407 4.320 -0.001 0.000 0.200 348 K C 2.182 178.459 176.600 -0.539 0.000 1.048 348 K CA 1.094 57.242 56.287 -0.232 0.000 0.966 348 K CB -0.408 31.961 32.500 -0.218 0.000 0.754 348 K HN 0.370 nan 8.250 nan 0.000 0.466 349 G N -0.074 108.081 108.800 -1.075 0.000 2.448 349 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 349 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 349 G C 1.094 175.482 174.900 -0.853 0.000 1.127 349 G CA 0.148 44.047 45.100 -2.001 0.000 0.766 349 G HN 0.343 nan 8.290 nan 0.000 0.552 350 W N -0.344 120.890 121.300 -0.110 0.000 2.611 350 W HA 0.193 4.853 4.660 -0.001 0.000 0.251 350 W C 2.003 178.604 176.519 0.137 0.000 1.265 350 W CA -0.158 57.319 57.345 0.220 0.000 1.295 350 W CB 0.156 29.758 29.460 0.237 0.000 1.129 350 W HN 0.031 nan 8.180 nan 0.000 0.630 351 V N -0.552 119.452 119.914 0.149 0.000 3.013 351 V HA -0.043 4.076 4.120 -0.001 0.000 0.238 351 V C 1.631 177.761 176.094 0.061 0.000 1.161 351 V CA 0.929 63.293 62.300 0.106 0.000 1.170 351 V CB -0.270 31.580 31.823 0.045 0.000 0.917 351 V HN 0.052 nan 8.190 nan 0.000 0.478 352 N N 1.066 119.740 118.700 -0.043 0.000 2.422 352 N HA -0.004 4.735 4.740 -0.001 0.000 0.181 352 N C 0.721 176.361 175.510 0.215 0.000 1.080 352 N CA 0.064 53.143 53.050 0.049 0.000 0.893 352 N CB 0.066 38.563 38.487 0.016 0.000 0.973 352 N HN 0.752 nan 8.380 nan 0.000 0.456 353 E N 1.106 121.447 120.200 0.235 0.000 2.442 353 E HA 0.050 4.399 4.350 -0.001 0.000 0.262 353 E C -0.323 176.402 176.600 0.209 0.000 1.004 353 E CA 0.336 56.939 56.400 0.337 0.000 0.928 353 E CB 0.742 30.660 29.700 0.363 0.000 0.937 353 E HN 0.124 nan 8.360 nan 0.000 0.446 354 I N 4.289 124.938 120.570 0.132 0.000 2.371 354 I HA 0.163 4.333 4.170 -0.001 0.000 0.282 354 I C -0.079 176.093 176.117 0.091 0.000 1.031 354 I CA -0.610 60.745 61.300 0.092 0.000 1.180 354 I CB 0.422 38.439 38.000 0.029 0.000 1.336 354 I HN 0.403 nan 8.210 nan 0.000 0.467 355 L N 5.934 127.251 121.223 0.158 0.000 2.439 355 L HA 0.470 4.809 4.340 -0.001 0.000 0.261 355 L C -0.091 176.950 176.870 0.286 0.000 1.153 355 L CA -0.457 54.512 54.840 0.214 0.000 0.808 355 L CB 0.577 42.768 42.059 0.220 0.000 1.126 355 L HN 0.437 nan 8.230 nan 0.000 0.460 356 F N -1.064 118.903 119.950 0.029 0.000 2.764 356 F HA 0.521 5.047 4.527 -0.001 0.000 0.347 356 F C 0.990 176.799 175.800 0.015 0.000 1.151 356 F CA -1.598 56.412 58.000 0.017 0.000 1.021 356 F CB 0.279 39.279 39.000 -0.000 0.000 1.438 356 F HN 0.354 nan 8.300 nan 0.000 0.516 357 E N 0.762 120.852 120.200 -0.182 0.000 2.086 357 E HA -0.202 4.147 4.350 -0.001 0.000 0.205 357 E C 2.108 178.499 176.600 -0.348 0.000 1.027 357 E CA 3.268 59.509 56.400 -0.266 0.000 0.830 357 E CB -0.596 28.964 29.700 -0.234 0.000 0.751 357 E HN 0.666 nan 8.360 nan 0.000 0.456 358 S N 0.500 115.815 115.700 -0.642 0.000 2.500 358 S HA -0.130 4.339 4.470 -0.001 0.000 0.239 358 S C 1.060 175.519 174.600 -0.236 0.000 0.989 358 S CA 1.009 58.964 58.200 -0.410 0.000 0.951 358 S CB -0.098 62.841 63.200 -0.435 0.000 0.759 358 S HN 0.112 nan 8.310 nan 0.000 0.523 359 D N 1.596 121.906 120.400 -0.150 0.000 2.378 359 D HA 0.014 4.654 4.640 -0.001 0.000 0.227 359 D C 1.580 177.860 176.300 -0.033 0.000 1.012 359 D CA 0.304 54.291 54.000 -0.022 0.000 0.905 359 D CB -0.121 40.741 40.800 0.104 0.000 0.895 359 D HN 0.469 nan 8.370 nan 0.000 0.532 360 E N 0.840 121.005 120.200 -0.059 0.000 2.153 360 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 360 E C 2.020 178.608 176.600 -0.020 0.000 0.988 360 E CA 0.493 56.877 56.400 -0.026 0.000 0.811 360 E CB -0.009 29.670 29.700 -0.035 0.000 0.746 360 E HN 0.257 nan 8.360 nan 0.000 0.466 361 A N 1.122 123.895 122.820 -0.077 0.000 1.898 361 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 361 A C 2.304 179.978 177.584 0.149 0.000 1.181 361 A CA 0.985 52.983 52.037 -0.065 0.000 0.620 361 A CB -0.556 18.151 19.000 -0.488 0.000 0.819 361 A HN 0.158 nan 8.150 nan 0.000 0.442 362 I N -0.527 120.075 120.570 0.054 0.000 2.252 362 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 362 I C 2.340 178.436 176.117 -0.035 0.000 1.102 362 I CA 1.002 62.364 61.300 0.104 0.000 1.385 362 I CB -0.275 37.733 38.000 0.014 0.000 1.064 362 I HN 0.145 nan 8.210 nan 0.000 0.414 363 V N 1.083 120.924 119.914 -0.122 0.000 2.343 363 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 363 V C 2.714 178.729 176.094 -0.132 0.000 1.051 363 V CA 2.024 64.171 62.300 -0.256 0.000 1.036 363 V CB -0.963 30.826 31.823 -0.056 0.000 0.654 363 V HN 0.501 nan 8.190 nan 0.000 0.451 364 A N -0.037 122.786 122.820 0.005 0.000 1.902 364 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 364 A C 2.171 179.759 177.584 0.006 0.000 1.181 364 A CA 1.913 53.973 52.037 0.039 0.000 0.623 364 A CB -0.818 18.242 19.000 0.100 0.000 0.818 364 A HN 0.822 nan 8.150 nan 0.000 0.443 365 W N 0.940 122.155 121.300 -0.142 0.000 2.355 365 W HA -0.184 4.475 4.660 -0.002 0.000 0.309 365 W C 2.051 178.345 176.519 -0.374 0.000 1.206 365 W CA 1.557 58.746 57.345 -0.260 0.000 1.284 365 W CB -0.367 28.929 29.460 -0.274 0.000 1.145 365 W HN 0.305 nan 8.180 nan 0.000 0.502 366 R N 0.561 120.519 120.500 -0.903 0.000 2.091 366 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 366 R C 2.398 178.302 176.300 -0.660 0.000 1.136 366 R CA 2.008 57.318 56.100 -1.317 0.000 0.959 366 R CB -0.389 29.092 30.300 -1.364 0.000 0.856 366 R HN 0.193 nan 8.270 nan 0.000 0.437 367 K N 0.501 120.718 120.400 -0.305 0.000 2.062 367 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 367 K C 2.100 178.603 176.600 -0.162 0.000 1.051 367 K CA 0.670 56.903 56.287 -0.090 0.000 0.941 367 K CB -0.188 32.328 32.500 0.027 0.000 0.719 367 K HN 0.122 nan 8.250 nan 0.000 0.440 368 L N 1.332 122.437 121.223 -0.197 0.000 2.017 368 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 368 L C 2.217 178.956 176.870 -0.218 0.000 1.073 368 L CA 1.966 56.742 54.840 -0.107 0.000 0.745 368 L CB -1.029 40.989 42.059 -0.068 0.000 0.894 368 L HN 0.118 nan 8.230 nan 0.000 0.432 369 A N -0.779 121.717 122.820 -0.540 0.000 1.933 369 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 369 A C 2.389 179.774 177.584 -0.332 0.000 1.175 369 A CA 1.883 53.581 52.037 -0.565 0.000 0.628 369 A CB -0.675 17.750 19.000 -0.958 0.000 0.814 369 A HN 0.571 nan 8.150 nan 0.000 0.444 370 S N -0.273 115.298 115.700 -0.216 0.000 2.383 370 S HA -0.129 4.340 4.470 -0.001 0.000 0.227 370 S C 1.743 176.246 174.600 -0.161 0.000 1.026 370 S CA 1.496 59.649 58.200 -0.078 0.000 0.981 370 S CB -0.228 62.980 63.200 0.013 0.000 0.818 370 S HN 0.740 nan 8.310 nan 0.000 0.472 371 E N -0.244 119.808 120.200 -0.246 0.000 2.299 371 E HA 0.008 4.357 4.350 -0.001 0.000 0.193 371 E C 0.775 176.998 176.600 -0.627 0.000 0.998 371 E CA 0.647 56.793 56.400 -0.423 0.000 0.851 371 E CB 0.095 29.483 29.700 -0.521 0.000 0.795 371 E HN 0.535 nan 8.360 nan 0.000 0.492 372 H N 0.112 119.104 119.070 -0.128 0.000 2.923 372 H HA 0.112 4.667 4.556 -0.001 0.000 0.268 372 H C -0.113 175.140 175.328 -0.126 0.000 1.148 372 H CA -0.268 55.723 56.048 -0.095 0.000 1.146 372 H CB -0.005 29.728 29.762 -0.047 0.000 1.607 372 H HN 0.180 nan 8.280 nan 0.000 0.566 373 N N 0.769 119.325 118.700 -0.241 0.000 2.415 373 N HA -0.064 4.675 4.740 -0.001 0.000 0.248 373 N C 0.714 176.187 175.510 -0.063 0.000 1.271 373 N CA 0.015 52.841 53.050 -0.373 0.000 0.913 373 N CB 0.909 38.557 38.487 -1.398 0.000 1.129 373 N HN -0.149 nan 8.380 nan 0.000 0.444 374 Q N -0.141 119.731 119.800 0.119 0.000 2.246 374 Q HA 0.279 4.619 4.340 -0.001 0.000 0.202 374 Q C -0.113 175.890 176.000 0.005 0.000 0.883 374 Q CA 0.144 55.921 55.803 -0.043 0.000 0.952 374 Q CB 0.220 28.771 28.738 -0.312 0.000 1.078 374 Q HN 0.851 nan 8.270 nan 0.000 0.493 375 G N 0.512 109.360 108.800 0.079 0.000 2.301 375 G HA2 0.097 4.057 3.960 -0.001 0.000 0.290 375 G HA3 0.097 4.057 3.960 -0.001 0.000 0.290 375 G C -1.353 173.685 174.900 0.229 0.000 1.669 375 G CA -0.943 44.223 45.100 0.110 0.000 0.945 375 G HN 0.007 nan 8.290 nan 0.000 0.710 376 I N 1.618 122.304 120.570 0.193 0.000 2.304 376 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 376 I C 0.649 176.805 176.117 0.066 0.000 1.018 376 I CA -0.727 60.697 61.300 0.206 0.000 1.260 376 I CB 1.175 39.287 38.000 0.186 0.000 1.390 376 I HN 0.678 nan 8.210 nan 0.000 0.475 377 Q N 5.558 125.344 119.800 -0.024 0.000 2.313 377 Q HA 0.275 4.614 4.340 -0.001 0.000 0.266 377 Q C -0.085 175.948 176.000 0.055 0.000 0.989 377 Q CA 0.108 55.825 55.803 -0.142 0.000 0.890 377 Q CB 0.778 29.414 28.738 -0.170 0.000 1.200 377 Q HN 0.824 nan 8.270 nan 0.000 0.396 378 T N 0.480 115.202 114.554 0.279 0.000 2.930 378 T HA 0.262 4.611 4.350 -0.001 0.000 0.290 378 T C 0.550 175.357 174.700 0.178 0.000 1.052 378 T CA -0.789 61.449 62.100 0.230 0.000 1.017 378 T CB 1.444 70.449 68.868 0.229 0.000 1.137 378 T HN 0.548 nan 8.240 nan 0.000 0.511 379 Q N 0.783 120.642 119.800 0.097 0.000 2.226 379 Q HA 0.086 4.425 4.340 -0.001 0.000 0.204 379 Q C 2.191 178.229 176.000 0.063 0.000 0.975 379 Q CA 2.095 57.940 55.803 0.069 0.000 0.866 379 Q CB -1.008 27.757 28.738 0.045 0.000 0.915 379 Q HN 0.897 nan 8.270 nan 0.000 0.440 380 A N -1.060 121.786 122.820 0.044 0.000 1.969 380 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 380 A C 1.585 179.152 177.584 -0.028 0.000 1.169 380 A CA 1.507 53.536 52.037 -0.013 0.000 0.635 380 A CB -0.714 18.248 19.000 -0.063 0.000 0.810 380 A HN 0.583 nan 8.150 nan 0.000 0.445 381 H N -1.131 117.957 119.070 0.030 0.000 2.389 381 H HA -0.049 4.506 4.556 -0.001 0.000 0.299 381 H C 2.039 177.388 175.328 0.035 0.000 1.081 381 H CA 1.653 57.722 56.048 0.035 0.000 1.345 381 H CB 0.049 29.830 29.762 0.031 0.000 1.393 381 H HN 0.275 nan 8.280 nan 0.000 0.520 382 V N 0.083 120.085 119.914 0.147 0.000 2.323 382 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 382 V C 2.375 178.506 176.094 0.062 0.000 1.041 382 V CA 1.949 64.302 62.300 0.090 0.000 1.025 382 V CB -0.434 31.425 31.823 0.061 0.000 0.656 382 V HN 0.592 nan 8.190 nan 0.000 0.451 383 S N -0.577 115.151 115.700 0.046 0.000 2.439 383 S HA 0.383 4.852 4.470 -0.001 0.000 0.224 383 S C 1.049 175.663 174.600 0.022 0.000 1.029 383 S CA 0.593 58.811 58.200 0.030 0.000 0.946 383 S CB 0.622 63.836 63.200 0.022 0.000 0.797 383 S HN 1.196 nan 8.310 nan 0.000 0.504 384 G N 0.935 109.745 108.800 0.017 0.000 2.177 384 G HA2 0.227 4.186 3.960 -0.001 0.000 0.202 384 G HA3 0.227 4.186 3.960 -0.001 0.000 0.202 384 G C -0.902 173.986 174.900 -0.019 0.000 1.581 384 G CA -1.082 44.021 45.100 0.005 0.000 0.983 384 G HN 0.341 nan 8.290 nan 0.000 0.689 385 L N 1.606 122.798 121.223 -0.051 0.000 2.543 385 L HA 0.252 4.591 4.340 -0.001 0.000 0.285 385 L C 0.946 177.803 176.870 -0.021 0.000 1.236 385 L CA 0.533 55.320 54.840 -0.089 0.000 0.871 385 L CB 0.384 42.368 42.059 -0.124 0.000 1.121 385 L HN 0.721 nan 8.230 nan 0.000 0.501 386 E N 2.042 122.241 120.200 -0.002 0.000 2.266 386 E HA 0.576 4.925 4.350 -0.001 0.000 0.268 386 E C -1.242 175.431 176.600 0.122 0.000 0.879 386 E CA -1.001 55.429 56.400 0.049 0.000 0.762 386 E CB 2.562 32.283 29.700 0.036 0.000 1.199 386 E HN 0.526 nan 8.360 nan 0.000 0.422 387 H N 0.707 119.790 119.070 0.021 0.000 3.099 387 H HA 0.225 4.780 4.556 -0.001 0.000 0.342 387 H C -1.975 173.393 175.328 0.067 0.000 1.054 387 H CA -0.548 55.525 56.048 0.041 0.000 1.328 387 H CB 1.267 31.044 29.762 0.024 0.000 1.876 387 H HN 0.565 nan 8.280 nan 0.000 0.495 388 H N 4.284 123.041 119.070 -0.521 0.000 2.638 388 H HA 0.185 4.740 4.556 -0.001 0.000 0.317 388 H C -0.113 174.914 175.328 -0.502 0.000 1.006 388 H CA -0.522 55.307 56.048 -0.365 0.000 1.222 388 H CB 0.139 29.761 29.762 -0.235 0.000 1.419 388 H HN 0.977 nan 8.280 nan 0.000 0.489 389 H N 0.000 118.897 119.070 -0.288 0.000 2.539 389 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 389 H CA 0.000 55.984 56.048 -0.106 0.000 1.023 389 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496