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 1ww9_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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 A N 2.292 125.137 122.820 0.042 0.000 2.360 2 A HA -0.168 4.152 4.320 -0.000 0.000 0.289 2 A C 0.204 177.807 177.584 0.031 0.000 1.437 2 A CA 1.058 53.113 52.037 0.030 0.000 0.734 2 A CB -1.487 17.527 19.000 0.023 0.000 1.145 2 A HN 0.891 nan 8.150 nan 0.000 0.374 3 N N -1.296 117.423 118.700 0.032 0.000 2.210 3 N HA 0.247 4.987 4.740 -0.000 0.000 0.203 3 N C -0.029 175.499 175.510 0.030 0.000 1.175 3 N CA 1.019 54.089 53.050 0.032 0.000 0.894 3 N CB 0.972 39.479 38.487 0.033 0.000 1.041 3 N HN 0.519 nan 8.380 nan 0.000 0.506 4 V N 1.044 120.974 119.914 0.027 0.000 2.914 4 V HA 0.174 4.294 4.120 -0.000 0.000 0.314 4 V C -0.385 175.727 176.094 0.029 0.000 1.084 4 V CA -1.175 61.144 62.300 0.033 0.000 0.963 4 V CB 2.565 34.406 31.823 0.029 0.000 1.025 4 V HN -0.034 nan 8.190 nan 0.000 0.432 5 D N 1.924 122.343 120.400 0.032 0.000 2.520 5 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 5 D C 1.107 177.420 176.300 0.023 0.000 1.160 5 D CA 0.466 54.480 54.000 0.025 0.000 0.877 5 D CB 1.229 42.043 40.800 0.023 0.000 1.150 5 D HN 0.716 nan 8.370 nan 0.000 0.494 6 E N 3.911 124.121 120.200 0.017 0.000 2.130 6 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 6 E C 1.763 178.369 176.600 0.011 0.000 0.998 6 E CA 1.963 58.371 56.400 0.013 0.000 0.806 6 E CB -0.356 29.350 29.700 0.010 0.000 0.738 6 E HN 0.565 nan 8.360 nan 0.000 0.459 7 A N 0.603 123.430 122.820 0.011 0.000 1.908 7 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 7 A C 2.372 179.965 177.584 0.016 0.000 1.181 7 A CA 1.707 53.750 52.037 0.010 0.000 0.627 7 A CB -0.710 18.295 19.000 0.009 0.000 0.818 7 A HN 0.384 nan 8.150 nan 0.000 0.445 8 I N -0.399 120.186 120.570 0.026 0.000 2.202 8 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 8 I C 2.359 178.500 176.117 0.041 0.000 1.091 8 I CA 1.186 62.513 61.300 0.045 0.000 1.368 8 I CB -0.568 37.474 38.000 0.069 0.000 1.058 8 I HN 0.300 nan 8.210 nan 0.000 0.410 9 L N 0.768 122.007 121.223 0.027 0.000 2.127 9 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 9 L C 2.614 179.485 176.870 0.002 0.000 1.089 9 L CA 1.439 56.288 54.840 0.015 0.000 0.757 9 L CB -0.647 41.419 42.059 0.011 0.000 0.899 9 L HN 0.287 nan 8.230 nan 0.000 0.434 10 K N 0.618 121.017 120.400 -0.001 0.000 2.155 10 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 10 K C 2.120 178.704 176.600 -0.027 0.000 1.052 10 K CA 0.929 57.207 56.287 -0.015 0.000 0.948 10 K CB 0.124 32.618 32.500 -0.010 0.000 0.728 10 K HN 0.251 nan 8.250 nan 0.000 0.448 11 R N 0.271 120.763 120.500 -0.013 0.000 2.276 11 R HA -0.007 4.333 4.340 -0.000 0.000 0.203 11 R C 1.387 177.658 176.300 -0.047 0.000 1.017 11 R CA 0.842 56.931 56.100 -0.020 0.000 1.010 11 R CB 0.325 30.630 30.300 0.009 0.000 0.900 11 R HN 0.136 nan 8.270 nan 0.000 0.469 12 V N -1.620 118.267 119.914 -0.045 0.000 3.043 12 V HA 0.225 4.345 4.120 -0.000 0.000 0.357 12 V C -0.109 175.850 176.094 -0.225 0.000 1.372 12 V CA -0.793 61.442 62.300 -0.108 0.000 1.214 12 V CB -0.403 31.471 31.823 0.086 0.000 1.224 12 V HN -0.026 nan 8.190 nan 0.000 0.507 13 K N 2.031 122.320 120.400 -0.186 0.000 2.464 13 K HA 0.190 4.510 4.320 -0.000 0.000 0.265 13 K C 1.377 177.806 176.600 -0.285 0.000 1.055 13 K CA 1.398 57.578 56.287 -0.179 0.000 1.161 13 K CB -0.345 32.067 32.500 -0.147 0.000 0.804 13 K HN 0.861 nan 8.250 nan 0.000 0.486 14 G N 2.831 111.521 108.800 -0.184 0.000 2.784 14 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.204 14 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.204 14 G C -0.007 174.894 174.900 0.001 0.000 1.300 14 G CA -0.192 44.803 45.100 -0.175 0.000 0.863 14 G HN 0.607 nan 8.290 nan 0.000 0.541 15 W N 2.341 123.617 121.300 -0.039 0.000 3.330 15 W HA 0.725 5.385 4.660 0.000 0.000 0.348 15 W C 2.107 178.607 176.519 -0.032 0.000 1.205 15 W CA -0.003 57.315 57.345 -0.046 0.000 1.841 15 W CB -1.204 28.232 29.460 -0.041 0.000 1.084 15 W HN 0.642 nan 8.180 nan 0.000 0.665 16 A N 2.056 124.951 122.820 0.124 0.000 1.884 16 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 16 A C 0.037 177.662 177.584 0.068 0.000 1.197 16 A CA 1.913 53.987 52.037 0.062 0.000 0.637 16 A CB -1.781 17.232 19.000 0.022 0.000 0.827 16 A HN 0.087 nan 8.150 nan 0.000 0.450 17 P HA -0.175 nan 4.420 nan 0.000 0.215 17 P C 1.515 178.939 177.300 0.207 0.000 1.153 17 P CA 1.363 64.547 63.100 0.141 0.000 0.853 17 P CB -0.190 31.586 31.700 0.128 0.000 0.788 18 Y N 0.261 120.594 120.300 0.054 0.000 2.181 18 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 18 Y C 2.019 177.758 175.900 -0.269 0.000 1.146 18 Y CA 1.316 59.398 58.100 -0.031 0.000 1.164 18 Y CB -0.981 37.364 38.460 -0.193 0.000 0.982 18 Y HN -0.296 nan 8.280 nan 0.000 0.515 19 V N 0.356 120.077 119.914 -0.323 0.000 2.626 19 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 19 V C 1.779 177.650 176.094 -0.373 0.000 1.067 19 V CA 2.182 64.090 62.300 -0.655 0.000 1.081 19 V CB -0.606 30.944 31.823 -0.455 0.000 0.686 19 V HN 0.382 nan 8.190 nan 0.000 0.468 20 D N 0.406 120.708 120.400 -0.163 0.000 2.323 20 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 20 D C 1.519 177.788 176.300 -0.052 0.000 0.973 20 D CA 0.765 54.727 54.000 -0.064 0.000 0.874 20 D CB -0.033 40.771 40.800 0.008 0.000 0.930 20 D HN 0.390 nan 8.370 nan 0.000 0.521 21 A N 0.666 123.424 122.820 -0.105 0.000 2.958 21 A HA 0.077 4.397 4.320 -0.000 0.000 0.247 21 A C 1.656 179.218 177.584 -0.037 0.000 1.679 21 A CA -0.130 51.847 52.037 -0.100 0.000 1.345 21 A CB -0.717 18.117 19.000 -0.278 0.000 1.013 21 A HN 0.143 nan 8.150 nan 0.000 0.641 22 K N -0.397 119.998 120.400 -0.009 0.000 2.147 22 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 22 K C 0.622 177.322 176.600 0.168 0.000 1.049 22 K CA 1.246 57.574 56.287 0.069 0.000 0.936 22 K CB -0.089 32.441 32.500 0.051 0.000 0.722 22 K HN 0.486 nan 8.250 nan 0.000 0.446 23 L N 0.002 121.267 121.223 0.070 0.000 2.607 23 L HA 0.281 4.621 4.340 -0.000 0.000 0.228 23 L C 0.693 177.448 176.870 -0.191 0.000 1.123 23 L CA 0.787 55.618 54.840 -0.014 0.000 0.890 23 L CB 0.339 42.384 42.059 -0.024 0.000 1.103 23 L HN 0.412 nan 8.230 nan 0.000 0.468 24 G N -1.337 107.319 108.800 -0.242 0.000 2.592 24 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.684 24 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.684 24 G C -0.860 173.771 174.900 -0.448 0.000 1.291 24 G CA -1.008 43.644 45.100 -0.747 0.000 0.891 24 G HN -0.152 nan 8.290 nan 0.000 0.544 25 F N 1.056 120.910 119.950 -0.160 0.000 2.405 25 F HA 0.656 5.183 4.527 -0.000 0.000 0.355 25 F C 1.173 177.047 175.800 0.123 0.000 1.121 25 F CA -0.622 57.413 58.000 0.057 0.000 1.112 25 F CB 1.576 40.649 39.000 0.121 0.000 1.126 25 F HN 0.665 nan 8.300 nan 0.000 0.481 26 R N 2.506 123.128 120.500 0.203 0.000 2.637 26 R HA 0.210 4.550 4.340 -0.000 0.000 0.269 26 R C 0.205 176.493 176.300 -0.019 0.000 1.089 26 R CA -0.081 56.011 56.100 -0.014 0.000 1.177 26 R CB 0.332 30.497 30.300 -0.225 0.000 1.091 26 R HN 0.791 nan 8.270 nan 0.000 0.540 27 N N 1.574 120.106 118.700 -0.279 0.000 2.783 27 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 27 N C -1.467 173.741 175.510 -0.503 0.000 1.089 27 N CA 0.874 53.639 53.050 -0.475 0.000 0.690 27 N CB -1.289 37.085 38.487 -0.189 0.000 0.991 27 N HN 0.584 nan 8.380 nan 0.000 0.552 28 H N -1.719 117.121 119.070 -0.383 0.000 2.928 28 H HA 0.297 4.853 4.556 -0.000 0.000 0.371 28 H C -0.282 174.834 175.328 -0.353 0.000 1.186 28 H CA -0.403 55.514 56.048 -0.220 0.000 1.134 28 H CB 0.830 30.417 29.762 -0.292 0.000 1.824 28 H HN 0.034 nan 8.280 nan 0.000 0.554 29 W N 1.339 122.629 121.300 -0.016 0.000 2.315 29 W HA 0.336 4.996 4.660 -0.000 0.000 0.316 29 W C -0.678 175.697 176.519 -0.239 0.000 1.211 29 W CA -0.123 57.232 57.345 0.017 0.000 1.201 29 W CB 0.545 30.035 29.460 0.050 0.000 1.184 29 W HN 0.341 nan 8.180 nan 0.000 0.544 30 Y N 3.231 123.735 120.300 0.341 0.000 2.421 30 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 30 Y C -2.070 173.629 175.900 -0.335 0.000 0.996 30 Y CA -2.914 55.202 58.100 0.026 0.000 1.046 30 Y CB 1.872 40.294 38.460 -0.063 0.000 1.226 30 Y HN 0.120 nan 8.280 nan 0.000 0.445 31 P HA 0.173 nan 4.420 nan 0.000 0.284 31 P C 0.156 176.721 177.300 -1.224 0.000 1.253 31 P CA -0.163 61.898 63.100 -1.732 0.000 0.800 31 P CB 2.287 32.193 31.700 -2.991 0.000 0.961 32 V N -0.082 119.237 119.914 -0.993 0.000 3.485 32 V HA 0.367 4.487 4.120 -0.000 0.000 0.280 32 V C 0.488 176.183 176.094 -0.666 0.000 1.495 32 V CA 0.187 62.011 62.300 -0.793 0.000 1.018 32 V CB -0.583 30.966 31.823 -0.457 0.000 0.818 32 V HN 0.635 nan 8.190 nan 0.000 0.436 33 M N -1.284 118.009 119.600 -0.511 0.000 3.069 33 M HA 0.647 5.127 4.480 -0.000 0.000 0.274 33 M C -2.183 173.926 176.300 -0.318 0.000 1.146 33 M CA -0.563 54.573 55.300 -0.273 0.000 0.807 33 M CB 1.486 33.996 32.600 -0.151 0.000 1.621 33 M HN -0.121 nan 8.290 nan 0.000 0.521 34 F N 0.876 120.854 119.950 0.046 0.000 2.397 34 F HA 0.528 5.055 4.527 -0.000 0.000 0.331 34 F C 1.569 177.364 175.800 -0.008 0.000 1.090 34 F CA 0.039 58.056 58.000 0.028 0.000 1.065 34 F CB 1.878 40.872 39.000 -0.010 0.000 1.184 34 F HN 0.782 nan 8.300 nan 0.000 0.499 35 S N 1.145 116.943 115.700 0.163 0.000 2.380 35 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 35 S C 1.958 176.602 174.600 0.074 0.000 1.043 35 S CA 1.925 60.173 58.200 0.080 0.000 1.038 35 S CB -0.425 62.813 63.200 0.064 0.000 0.872 35 S HN 0.710 nan 8.310 nan 0.000 0.456 36 K N 1.325 121.781 120.400 0.094 0.000 2.442 36 K HA -0.026 4.294 4.320 -0.000 0.000 0.198 36 K C 1.227 177.862 176.600 0.058 0.000 1.042 36 K CA 1.255 57.575 56.287 0.056 0.000 0.958 36 K CB -0.193 32.325 32.500 0.029 0.000 0.766 36 K HN 0.381 nan 8.250 nan 0.000 0.474 37 E N 0.653 120.905 120.200 0.086 0.000 2.435 37 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 37 E C 0.149 176.777 176.600 0.046 0.000 1.029 37 E CA 0.135 56.579 56.400 0.073 0.000 0.865 37 E CB 0.262 30.025 29.700 0.104 0.000 0.833 37 E HN 0.359 nan 8.360 nan 0.000 0.510 38 I N 1.683 122.273 120.570 0.033 0.000 2.439 38 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 38 I C -1.213 174.908 176.117 0.007 0.000 1.021 38 I CA -0.714 60.596 61.300 0.016 0.000 1.091 38 I CB 0.830 38.834 38.000 0.006 0.000 1.242 38 I HN -0.156 nan 8.210 nan 0.000 0.439 39 N N 4.917 123.619 118.700 0.004 0.000 2.476 39 N HA 0.195 4.935 4.740 -0.000 0.000 0.276 39 N C -0.680 174.821 175.510 -0.014 0.000 1.204 39 N CA -0.596 52.453 53.050 -0.001 0.000 0.974 39 N CB 0.962 39.452 38.487 0.005 0.000 1.204 39 N HN 0.555 nan 8.380 nan 0.000 0.543 40 E N 0.019 120.210 120.200 -0.014 0.000 2.558 40 E HA 0.139 4.489 4.350 -0.000 0.000 0.255 40 E C 0.817 177.400 176.600 -0.028 0.000 0.968 40 E CA 0.922 57.309 56.400 -0.022 0.000 0.939 40 E CB -0.375 29.319 29.700 -0.010 0.000 0.921 40 E HN 0.729 nan 8.360 nan 0.000 0.477 41 G N 4.131 112.898 108.800 -0.056 0.000 2.203 41 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 41 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 41 G C -0.239 174.646 174.900 -0.025 0.000 1.012 41 G CA 0.598 45.667 45.100 -0.051 0.000 0.749 41 G HN 0.561 nan 8.290 nan 0.000 0.512 42 E N 0.645 120.828 120.200 -0.028 0.000 2.683 42 E HA 0.293 4.643 4.350 -0.000 0.000 0.224 42 E C -2.634 173.969 176.600 0.006 0.000 1.046 42 E CA -2.022 54.381 56.400 0.005 0.000 0.811 42 E CB 1.440 31.147 29.700 0.012 0.000 1.296 42 E HN 0.204 nan 8.360 nan 0.000 0.421 43 P HA -0.076 nan 4.420 nan 0.000 0.265 43 P C -0.557 176.799 177.300 0.094 0.000 1.187 43 P CA 0.331 63.474 63.100 0.071 0.000 0.766 43 P CB 0.606 32.428 31.700 0.204 0.000 0.820 44 K N 1.280 121.741 120.400 0.103 0.000 2.375 44 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 44 K C -0.176 176.499 176.600 0.126 0.000 0.942 44 K CA -0.504 55.842 56.287 0.097 0.000 0.806 44 K CB 2.033 34.574 32.500 0.068 0.000 1.227 44 K HN 0.445 nan 8.250 nan 0.000 0.430 45 T N -0.601 114.022 114.554 0.115 0.000 2.918 45 T HA 0.834 5.184 4.350 -0.000 0.000 0.286 45 T C -0.065 174.702 174.700 0.113 0.000 1.026 45 T CA -0.811 61.360 62.100 0.119 0.000 1.031 45 T CB 0.893 69.825 68.868 0.106 0.000 1.046 45 T HN 0.507 nan 8.240 nan 0.000 0.479 46 L N -1.566 119.725 121.223 0.115 0.000 2.869 46 L HA 0.752 5.092 4.340 -0.000 0.000 0.265 46 L C -1.272 175.660 176.870 0.104 0.000 1.011 46 L CA -1.251 53.671 54.840 0.136 0.000 0.913 46 L CB 1.945 44.104 42.059 0.166 0.000 1.490 46 L HN 0.859 nan 8.230 nan 0.000 0.410 47 K N 1.449 121.903 120.400 0.091 0.000 2.323 47 K HA 0.796 5.116 4.320 -0.000 0.000 0.259 47 K C -1.937 174.672 176.600 0.016 0.000 0.947 47 K CA -0.702 55.602 56.287 0.030 0.000 0.819 47 K CB 1.812 34.307 32.500 -0.008 0.000 1.109 47 K HN 0.759 nan 8.250 nan 0.000 0.429 48 L N 6.048 127.250 121.223 -0.036 0.000 2.409 48 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 48 L C -0.726 176.025 176.870 -0.198 0.000 0.980 48 L CA -0.297 54.474 54.840 -0.114 0.000 0.826 48 L CB 1.329 43.308 42.059 -0.133 0.000 1.268 48 L HN 0.837 nan 8.230 nan 0.000 0.407 49 L N 5.887 126.952 121.223 -0.263 0.000 3.839 49 L HA -0.148 4.192 4.340 -0.000 0.000 0.416 49 L C 1.223 178.007 176.870 -0.143 0.000 1.195 49 L CA 1.598 56.280 54.840 -0.262 0.000 0.946 49 L CB -1.725 40.140 42.059 -0.324 0.000 1.891 49 L HN 1.157 nan 8.230 nan 0.000 0.963 50 G N -2.108 106.632 108.800 -0.100 0.000 2.205 50 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 50 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 50 G C 0.287 175.173 174.900 -0.023 0.000 0.980 50 G CA 0.390 45.461 45.100 -0.048 0.000 0.632 50 G HN 0.521 nan 8.290 nan 0.000 0.533 51 E N 1.044 121.224 120.200 -0.033 0.000 2.197 51 E HA 0.359 4.709 4.350 -0.000 0.000 0.281 51 E C -0.459 176.155 176.600 0.022 0.000 0.995 51 E CA -0.844 55.561 56.400 0.008 0.000 0.808 51 E CB 0.662 30.376 29.700 0.023 0.000 1.093 51 E HN 0.194 nan 8.360 nan 0.000 0.394 52 N N 3.294 122.020 118.700 0.044 0.000 2.470 52 N HA 0.221 4.961 4.740 -0.000 0.000 0.268 52 N C -0.703 174.856 175.510 0.082 0.000 1.136 52 N CA 0.209 53.293 53.050 0.056 0.000 0.961 52 N CB 0.627 39.147 38.487 0.054 0.000 1.067 52 N HN 0.336 nan 8.380 nan 0.000 0.468 53 L N 1.696 122.977 121.223 0.096 0.000 2.333 53 L HA 0.595 4.935 4.340 -0.000 0.000 0.263 53 L C -0.319 176.643 176.870 0.153 0.000 1.014 53 L CA -0.865 54.054 54.840 0.133 0.000 0.820 53 L CB 1.937 44.078 42.059 0.137 0.000 1.352 53 L HN 0.165 nan 8.230 nan 0.000 0.421 54 L N 1.766 123.111 121.223 0.204 0.000 2.362 54 L HA 0.686 5.026 4.340 -0.000 0.000 0.275 54 L C -1.087 176.011 176.870 0.380 0.000 0.998 54 L CA -0.720 54.291 54.840 0.284 0.000 0.820 54 L CB 2.382 44.631 42.059 0.317 0.000 1.270 54 L HN 0.259 nan 8.230 nan 0.000 0.415 55 V N 2.606 122.693 119.914 0.288 0.000 2.656 55 V HA 0.591 4.711 4.120 -0.000 0.000 0.307 55 V C -0.712 175.396 176.094 0.024 0.000 1.051 55 V CA -0.709 61.709 62.300 0.198 0.000 0.893 55 V CB 2.084 33.973 31.823 0.110 0.000 0.999 55 V HN 0.730 nan 8.190 nan 0.000 0.426 56 N N 2.482 121.069 118.700 -0.188 0.000 2.329 56 N HA 0.482 5.222 4.740 -0.000 0.000 0.282 56 N C -1.180 174.191 175.510 -0.232 0.000 1.198 56 N CA -0.827 51.969 53.050 -0.423 0.000 0.790 56 N CB 2.801 40.515 38.487 -1.288 0.000 1.579 56 N HN 0.690 nan 8.380 nan 0.000 0.475 57 R N 2.869 123.265 120.500 -0.172 0.000 2.310 57 R HA 0.563 4.903 4.340 -0.000 0.000 0.324 57 R C -0.959 175.303 176.300 -0.064 0.000 0.955 57 R CA -0.398 55.660 56.100 -0.070 0.000 0.830 57 R CB 0.291 30.563 30.300 -0.047 0.000 1.154 57 R HN 0.588 nan 8.270 nan 0.000 0.458 58 I N 4.474 125.070 120.570 0.043 0.000 2.439 58 I HA 0.180 4.350 4.170 -0.000 0.000 0.285 58 I C -0.498 175.680 176.117 0.101 0.000 1.021 58 I CA -0.662 60.659 61.300 0.035 0.000 1.091 58 I CB 2.006 39.988 38.000 -0.030 0.000 1.242 58 I HN 0.719 nan 8.210 nan 0.000 0.439 59 D N 5.292 125.719 120.400 0.046 0.000 2.723 59 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 59 D C 1.191 177.516 176.300 0.042 0.000 1.138 59 D CA 1.673 55.701 54.000 0.047 0.000 0.676 59 D CB -0.856 39.983 40.800 0.064 0.000 1.069 59 D HN 1.164 nan 8.370 nan 0.000 0.430 60 G N -0.358 108.457 108.800 0.024 0.000 2.245 60 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 60 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 60 G C 0.397 175.291 174.900 -0.010 0.000 0.985 60 G CA 0.949 46.053 45.100 0.006 0.000 0.625 60 G HN 0.637 nan 8.290 nan 0.000 0.536 61 K N 0.531 120.932 120.400 0.001 0.000 2.130 61 K HA 0.702 5.022 4.320 -0.000 0.000 0.268 61 K C 0.428 176.911 176.600 -0.196 0.000 0.983 61 K CA -0.903 55.320 56.287 -0.106 0.000 0.893 61 K CB 0.511 32.929 32.500 -0.137 0.000 1.066 61 K HN 0.169 nan 8.250 nan 0.000 0.450 62 L N 4.259 125.315 121.223 -0.278 0.000 2.350 62 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 62 L C -0.873 175.735 176.870 -0.437 0.000 1.099 62 L CA -0.705 54.002 54.840 -0.221 0.000 0.808 62 L CB 0.504 42.510 42.059 -0.090 0.000 1.149 62 L HN 0.643 nan 8.230 nan 0.000 0.442 63 Y N 0.942 121.263 120.300 0.036 0.000 2.512 63 Y HA 0.439 4.988 4.550 -0.000 0.000 0.348 63 Y C -0.324 175.724 175.900 0.246 0.000 0.990 63 Y CA -0.640 57.554 58.100 0.156 0.000 1.033 63 Y CB 2.129 40.713 38.460 0.207 0.000 1.259 63 Y HN 0.480 nan 8.280 nan 0.000 0.461 64 C N 5.098 124.665 119.300 0.444 0.000 2.431 64 C HA 0.835 5.294 4.460 -0.000 0.000 0.321 64 C C -1.259 173.945 174.990 0.356 0.000 1.202 64 C CA -0.656 58.600 59.018 0.396 0.000 1.398 64 C CB -0.731 27.196 27.740 0.312 0.000 2.047 64 C HN 0.833 nan 8.230 nan 0.000 0.465 65 L N 4.113 125.527 121.223 0.318 0.000 2.341 65 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 65 L C -0.451 176.466 176.870 0.078 0.000 1.009 65 L CA -0.781 54.118 54.840 0.098 0.000 0.819 65 L CB 1.792 43.773 42.059 -0.131 0.000 1.323 65 L HN 0.539 nan 8.230 nan 0.000 0.425 66 K N 1.189 121.586 120.400 -0.005 0.000 2.416 66 K HA -0.010 4.310 4.320 -0.000 0.000 0.283 66 K C -0.201 176.380 176.600 -0.032 0.000 1.037 66 K CA 0.062 56.363 56.287 0.024 0.000 0.995 66 K CB 0.289 32.775 32.500 -0.024 0.000 0.938 66 K HN 0.305 nan 8.250 nan 0.000 0.475 67 D N 4.309 124.724 120.400 0.026 0.000 2.688 67 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 67 D C -0.931 175.375 176.300 0.009 0.000 1.116 67 D CA 0.123 54.136 54.000 0.021 0.000 1.023 67 D CB -0.316 40.528 40.800 0.074 0.000 1.100 67 D HN 0.447 nan 8.370 nan 0.000 0.487 68 R N 2.174 122.645 120.500 -0.049 0.000 2.658 68 R HA 0.202 4.542 4.340 -0.000 0.000 0.287 68 R C -1.343 174.892 176.300 -0.108 0.000 1.209 68 R CA -0.675 55.401 56.100 -0.041 0.000 1.046 68 R CB 0.301 30.592 30.300 -0.015 0.000 1.247 68 R HN 0.255 nan 8.270 nan 0.000 0.405 69 C N 5.169 124.411 119.300 -0.097 0.000 2.657 69 C HA 0.159 4.619 4.460 -0.000 0.000 0.420 69 C C 2.002 176.936 174.990 -0.093 0.000 1.323 69 C CA -0.286 58.664 59.018 -0.112 0.000 1.894 69 C CB -0.320 27.357 27.740 -0.105 0.000 2.681 69 C HN 0.967 nan 8.230 nan 0.000 0.613 70 L N 3.910 125.129 121.223 -0.007 0.000 2.275 70 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 70 L C 2.397 179.185 176.870 -0.136 0.000 1.119 70 L CA 1.218 56.082 54.840 0.041 0.000 0.790 70 L CB -0.858 41.381 42.059 0.300 0.000 0.919 70 L HN 0.865 nan 8.230 nan 0.000 0.443 71 H N 0.648 119.303 119.070 -0.691 0.000 2.368 71 H HA -0.033 4.523 4.556 -0.000 0.000 0.303 71 H C 1.286 176.322 175.328 -0.486 0.000 1.043 71 H CA 0.913 56.361 56.048 -0.999 0.000 1.238 71 H CB 0.447 29.167 29.762 -1.736 0.000 1.417 71 H HN 0.043 nan 8.280 nan 0.000 0.548 72 R N -0.152 120.013 120.500 -0.557 0.000 2.509 72 R HA 0.148 4.488 4.340 -0.000 0.000 0.300 72 R C 0.794 177.001 176.300 -0.155 0.000 0.985 72 R CA 0.513 56.372 56.100 -0.402 0.000 1.092 72 R CB 0.650 30.686 30.300 -0.441 0.000 1.237 72 R HN 0.736 nan 8.270 nan 0.000 0.546 73 G N 1.393 110.118 108.800 -0.125 0.000 2.153 73 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 73 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 73 G C 0.414 175.316 174.900 0.003 0.000 0.994 73 G CA 0.578 45.650 45.100 -0.046 0.000 0.698 73 G HN 0.298 nan 8.290 nan 0.000 0.521 74 V N -2.888 117.037 119.914 0.018 0.000 2.953 74 V HA 0.674 4.793 4.120 -0.000 0.000 0.304 74 V C 0.560 176.731 176.094 0.130 0.000 1.073 74 V CA -0.820 61.553 62.300 0.121 0.000 1.064 74 V CB 1.294 33.245 31.823 0.215 0.000 1.047 74 V HN 0.346 nan 8.190 nan 0.000 0.478 75 Q N 1.503 121.426 119.800 0.205 0.000 2.296 75 Q HA 0.375 4.715 4.340 -0.000 0.000 0.262 75 Q C 0.866 177.057 176.000 0.319 0.000 0.981 75 Q CA -0.263 55.650 55.803 0.183 0.000 0.905 75 Q CB 1.514 30.338 28.738 0.144 0.000 1.186 75 Q HN 0.763 nan 8.270 nan 0.000 0.399 76 L N 1.436 122.787 121.223 0.212 0.000 2.131 76 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 76 L C 2.230 179.310 176.870 0.351 0.000 1.092 76 L CA 1.292 56.296 54.840 0.272 0.000 0.759 76 L CB -0.475 41.653 42.059 0.115 0.000 0.903 76 L HN 0.671 nan 8.230 nan 0.000 0.435 77 S N -1.047 114.790 115.700 0.228 0.000 2.547 77 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 77 S C 1.842 176.497 174.600 0.092 0.000 0.980 77 S CA 0.611 58.910 58.200 0.166 0.000 0.941 77 S CB -0.604 62.674 63.200 0.131 0.000 0.763 77 S HN 0.188 nan 8.310 nan 0.000 0.532 78 V N 1.194 121.150 119.914 0.070 0.000 2.392 78 V HA -0.007 4.113 4.120 -0.000 0.000 0.249 78 V C 1.317 177.234 176.094 -0.295 0.000 1.059 78 V CA 1.818 64.008 62.300 -0.184 0.000 1.051 78 V CB -0.667 30.905 31.823 -0.417 0.000 0.658 78 V HN 0.652 nan 8.190 nan 0.000 0.455 79 K N 0.185 120.439 120.400 -0.243 0.000 2.790 79 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 79 K C -1.290 175.399 176.600 0.149 0.000 1.082 79 K CA -0.367 55.849 56.287 -0.119 0.000 1.067 79 K CB 1.660 33.997 32.500 -0.272 0.000 1.284 79 K HN 0.040 nan 8.250 nan 0.000 0.529 80 V N 3.450 123.449 119.914 0.142 0.000 2.529 80 V HA 0.075 4.195 4.120 -0.000 0.000 0.292 80 V C 0.099 176.305 176.094 0.188 0.000 1.028 80 V CA 0.389 62.806 62.300 0.197 0.000 1.074 80 V CB 0.902 32.834 31.823 0.181 0.000 0.958 80 V HN 0.704 nan 8.190 nan 0.000 0.481 81 E N 3.483 123.811 120.200 0.214 0.000 2.518 81 E HA 0.295 4.645 4.350 -0.000 0.000 0.240 81 E C -1.333 175.380 176.600 0.187 0.000 0.996 81 E CA -0.413 56.096 56.400 0.183 0.000 0.768 81 E CB 1.344 31.154 29.700 0.184 0.000 1.329 81 E HN 0.672 nan 8.360 nan 0.000 0.408 82 C N 3.307 122.722 119.300 0.193 0.000 2.176 82 C HA 0.218 4.678 4.460 -0.000 0.000 0.329 82 C C 1.486 176.568 174.990 0.155 0.000 1.113 82 C CA -0.521 58.630 59.018 0.222 0.000 1.562 82 C CB -0.460 27.442 27.740 0.270 0.000 2.040 82 C HN 0.683 nan 8.230 nan 0.000 0.460 83 K N 0.977 121.456 120.400 0.132 0.000 2.361 83 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 83 K C 0.894 177.543 176.600 0.082 0.000 1.039 83 K CA 0.639 56.983 56.287 0.095 0.000 1.001 83 K CB 0.242 32.789 32.500 0.078 0.000 0.795 83 K HN 0.792 nan 8.250 nan 0.000 0.495 84 T N -2.950 111.663 114.554 0.099 0.000 2.903 84 T HA 0.253 4.603 4.350 -0.000 0.000 0.299 84 T C 0.519 175.284 174.700 0.107 0.000 1.093 84 T CA -0.999 61.150 62.100 0.082 0.000 1.002 84 T CB 2.528 71.434 68.868 0.063 0.000 1.127 84 T HN -0.127 nan 8.240 nan 0.000 0.488 85 K N 0.870 121.315 120.400 0.076 0.000 2.113 85 K HA -0.132 4.187 4.320 -0.000 0.000 0.208 85 K C 1.951 178.602 176.600 0.086 0.000 1.047 85 K CA 1.993 58.317 56.287 0.062 0.000 0.928 85 K CB -0.349 32.169 32.500 0.030 0.000 0.716 85 K HN 0.712 nan 8.250 nan 0.000 0.446 86 S N -0.838 114.924 115.700 0.105 0.000 2.575 86 S HA 0.011 4.481 4.470 -0.000 0.000 0.215 86 S C 0.509 175.275 174.600 0.277 0.000 0.966 86 S CA 0.077 58.357 58.200 0.133 0.000 0.911 86 S CB -0.026 63.206 63.200 0.052 0.000 0.780 86 S HN 0.377 nan 8.310 nan 0.000 0.514 87 T N -1.042 113.689 114.554 0.296 0.000 2.838 87 T HA 0.752 5.102 4.350 -0.000 0.000 0.292 87 T C -0.939 173.884 174.700 0.204 0.000 1.113 87 T CA -0.970 61.235 62.100 0.174 0.000 1.008 87 T CB 1.615 70.521 68.868 0.064 0.000 1.259 87 T HN 0.310 nan 8.240 nan 0.000 0.520 88 I N 0.493 121.051 120.570 -0.020 0.000 2.569 88 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 88 I C -1.313 174.852 176.117 0.080 0.000 1.088 88 I CA -0.494 60.835 61.300 0.047 0.000 1.047 88 I CB 2.232 40.132 38.000 -0.165 0.000 1.237 88 I HN 0.822 nan 8.210 nan 0.000 0.421 89 T N 6.559 121.187 114.554 0.124 0.000 2.770 89 T HA 0.198 4.548 4.350 -0.000 0.000 0.283 89 T C -0.435 174.358 174.700 0.155 0.000 0.988 89 T CA -0.203 61.969 62.100 0.121 0.000 0.957 89 T CB 0.878 69.806 68.868 0.100 0.000 0.930 89 T HN 0.683 nan 8.240 nan 0.000 0.443 90 C N 6.345 125.736 119.300 0.152 0.000 2.642 90 C HA 0.113 4.573 4.460 -0.000 0.000 0.420 90 C C 2.109 177.098 174.990 -0.002 0.000 1.349 90 C CA -0.629 58.412 59.018 0.038 0.000 1.821 90 C CB -0.734 26.995 27.740 -0.018 0.000 2.637 90 C HN 1.050 nan 8.230 nan 0.000 0.605 91 W N 4.845 126.221 121.300 0.126 0.000 2.465 91 W HA -0.065 4.595 4.660 -0.000 0.000 0.268 91 W C 1.411 177.995 176.519 0.108 0.000 1.242 91 W CA 0.432 57.831 57.345 0.090 0.000 1.248 91 W CB -1.220 28.262 29.460 0.038 0.000 1.118 91 W HN 0.820 nan 8.180 nan 0.000 0.587 92 Y N 2.181 121.985 120.300 -0.826 0.000 2.134 92 Y HA -0.090 4.460 4.550 -0.000 0.000 0.283 92 Y C 1.521 177.059 175.900 -0.602 0.000 1.108 92 Y CA 1.736 59.330 58.100 -0.843 0.000 1.096 92 Y CB -0.964 36.711 38.460 -1.310 0.000 1.005 92 Y HN -0.013 nan 8.280 nan 0.000 0.487 93 H N -1.116 117.920 119.070 -0.056 0.000 2.662 93 H HA 0.540 5.096 4.556 -0.000 0.000 0.268 93 H C 0.852 176.250 175.328 0.118 0.000 1.152 93 H CA 0.233 56.285 56.048 0.006 0.000 1.072 93 H CB 0.209 29.940 29.762 -0.051 0.000 1.660 93 H HN 0.281 nan 8.280 nan 0.000 0.584 94 A N -0.245 122.675 122.820 0.165 0.000 2.872 94 A HA -0.232 4.088 4.320 -0.000 0.000 0.273 94 A C -0.341 177.352 177.584 0.182 0.000 1.442 94 A CA 0.271 52.398 52.037 0.151 0.000 0.801 94 A CB -2.468 16.596 19.000 0.106 0.000 1.031 94 A HN 0.427 nan 8.150 nan 0.000 0.582 95 W N 0.278 121.507 121.300 -0.118 0.000 2.308 95 W HA 0.470 5.130 4.660 -0.000 0.000 0.324 95 W C 0.651 176.922 176.519 -0.414 0.000 1.387 95 W CA 0.972 58.142 57.345 -0.291 0.000 1.250 95 W CB 0.330 29.629 29.460 -0.268 0.000 1.257 95 W HN 0.315 nan 8.180 nan 0.000 0.554 96 T N 4.939 119.285 114.554 -0.346 0.000 2.779 96 T HA 0.449 4.799 4.350 -0.000 0.000 0.280 96 T C -1.080 173.322 174.700 -0.496 0.000 0.987 96 T CA -0.403 61.515 62.100 -0.303 0.000 0.966 96 T CB 0.504 69.289 68.868 -0.138 0.000 0.933 96 T HN 0.024 nan 8.240 nan 0.000 0.442 97 Y N 1.143 121.394 120.300 -0.081 0.000 2.468 97 Y HA 0.542 5.092 4.550 -0.000 0.000 0.342 97 Y C 0.875 176.661 175.900 -0.190 0.000 1.021 97 Y CA -1.388 56.633 58.100 -0.131 0.000 1.079 97 Y CB 1.286 39.644 38.460 -0.170 0.000 1.226 97 Y HN 0.316 nan 8.280 nan 0.000 0.460 98 R N 1.181 121.691 120.500 0.016 0.000 2.357 98 R HA 0.062 4.402 4.340 -0.000 0.000 0.296 98 R C -0.149 176.131 176.300 -0.033 0.000 1.052 98 R CA -0.302 55.793 56.100 -0.008 0.000 0.988 98 R CB 0.731 31.041 30.300 0.016 0.000 1.025 98 R HN 0.896 nan 8.270 nan 0.000 0.469 99 W N 1.344 122.608 121.300 -0.060 0.000 2.388 99 W HA -0.138 4.522 4.660 -0.000 0.000 0.294 99 W C 2.105 178.544 176.519 -0.134 0.000 1.212 99 W CA 0.899 58.179 57.345 -0.108 0.000 1.271 99 W CB 0.084 29.388 29.460 -0.260 0.000 1.126 99 W HN 0.717 nan 8.180 nan 0.000 0.535 100 E N 0.531 120.733 120.200 0.002 0.000 2.077 100 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 100 E C 1.080 177.776 176.600 0.160 0.000 0.989 100 E CA 1.836 58.273 56.400 0.062 0.000 0.800 100 E CB -0.076 29.637 29.700 0.022 0.000 0.746 100 E HN 0.332 nan 8.360 nan 0.000 0.452 101 D N -2.978 117.481 120.400 0.098 0.000 2.516 101 D HA 0.144 4.784 4.640 -0.000 0.000 0.241 101 D C 1.044 177.376 176.300 0.054 0.000 1.246 101 D CA 0.508 54.556 54.000 0.080 0.000 0.808 101 D CB 0.332 41.168 40.800 0.060 0.000 1.147 101 D HN 0.267 nan 8.370 nan 0.000 0.527 102 G N 0.325 109.154 108.800 0.049 0.000 2.189 102 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 102 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 102 G C 0.324 175.296 174.900 0.120 0.000 0.975 102 G CA 0.402 45.525 45.100 0.037 0.000 0.644 102 G HN 0.440 nan 8.290 nan 0.000 0.537 103 V N 1.294 121.257 119.914 0.082 0.000 2.655 103 V HA 0.311 4.431 4.120 -0.000 0.000 0.300 103 V C 1.083 177.207 176.094 0.051 0.000 1.044 103 V CA 0.042 62.383 62.300 0.067 0.000 1.095 103 V CB 1.480 33.312 31.823 0.015 0.000 0.952 103 V HN 0.485 nan 8.190 nan 0.000 0.485 104 L N 7.050 128.271 121.223 -0.003 0.000 2.433 104 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 104 L C 1.041 177.775 176.870 -0.227 0.000 1.120 104 L CA 0.264 54.959 54.840 -0.241 0.000 0.879 104 L CB 0.090 41.984 42.059 -0.275 0.000 1.232 104 L HN 0.949 nan 8.230 nan 0.000 0.454 105 C N 1.328 120.500 119.300 -0.212 0.000 2.735 105 C HA 0.467 4.927 4.460 -0.000 0.000 0.271 105 C C 0.287 175.171 174.990 -0.178 0.000 1.281 105 C CA -0.418 58.506 59.018 -0.157 0.000 1.719 105 C CB -0.656 27.026 27.740 -0.097 0.000 2.024 105 C HN 0.773 nan 8.230 nan 0.000 0.566 106 D N -0.365 119.894 120.400 -0.235 0.000 2.648 106 D HA 0.460 5.100 4.640 -0.000 0.000 0.244 106 D C -1.502 174.629 176.300 -0.281 0.000 1.244 106 D CA -0.216 53.654 54.000 -0.216 0.000 0.772 106 D CB 1.873 42.591 40.800 -0.137 0.000 1.379 106 D HN 0.214 nan 8.370 nan 0.000 0.428 107 I N 2.361 122.778 120.570 -0.255 0.000 2.517 107 I HA 0.060 4.230 4.170 -0.000 0.000 0.280 107 I C 0.867 176.912 176.117 -0.121 0.000 1.061 107 I CA -0.486 60.664 61.300 -0.249 0.000 1.091 107 I CB 1.932 39.666 38.000 -0.445 0.000 1.205 107 I HN 0.173 nan 8.210 nan 0.000 0.459 108 L N 3.888 125.082 121.223 -0.048 0.000 2.127 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 108 L C 2.642 179.511 176.870 -0.001 0.000 1.089 108 L CA 2.288 57.119 54.840 -0.015 0.000 0.757 108 L CB -0.896 41.173 42.059 0.018 0.000 0.899 108 L HN 0.756 nan 8.230 nan 0.000 0.434 109 T N -4.234 110.333 114.554 0.022 0.000 3.085 109 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 109 T C 0.865 175.563 174.700 -0.003 0.000 1.127 109 T CA 0.494 62.615 62.100 0.036 0.000 1.103 109 T CB -0.435 68.490 68.868 0.095 0.000 0.921 109 T HN 0.441 nan 8.240 nan 0.000 0.510 110 N N 0.856 119.526 118.700 -0.050 0.000 3.153 110 N HA 0.150 4.890 4.740 -0.000 0.000 0.208 110 N C -2.713 172.727 175.510 -0.117 0.000 1.462 110 N CA -1.066 51.938 53.050 -0.077 0.000 0.754 110 N CB 1.505 39.939 38.487 -0.089 0.000 1.558 110 N HN -0.086 nan 8.380 nan 0.000 0.605 111 P HA -0.059 nan 4.420 nan 0.000 0.239 111 P C 0.909 178.144 177.300 -0.108 0.000 1.184 111 P CA 1.028 64.065 63.100 -0.104 0.000 0.760 111 P CB 0.036 31.693 31.700 -0.072 0.000 0.884 112 T N -5.345 109.147 114.554 -0.103 0.000 3.054 112 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 112 T C 0.815 175.443 174.700 -0.120 0.000 1.035 112 T CA -0.282 61.760 62.100 -0.097 0.000 0.941 112 T CB -0.599 68.226 68.868 -0.071 0.000 1.026 112 T HN -0.039 nan 8.240 nan 0.000 0.533 113 S N 0.789 116.392 115.700 -0.162 0.000 2.552 113 S HA 0.435 4.905 4.470 -0.000 0.000 0.289 113 S C 1.640 176.122 174.600 -0.198 0.000 1.304 113 S CA 0.064 58.145 58.200 -0.198 0.000 1.063 113 S CB 0.292 63.309 63.200 -0.304 0.000 0.848 113 S HN 0.603 nan 8.310 nan 0.000 0.499 114 A N 4.562 127.282 122.820 -0.166 0.000 2.168 114 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 114 A C 2.071 179.547 177.584 -0.180 0.000 1.152 114 A CA 0.624 52.576 52.037 -0.143 0.000 0.716 114 A CB -0.269 18.671 19.000 -0.101 0.000 0.794 114 A HN 0.861 nan 8.150 nan 0.000 0.465 115 Q N -0.249 119.391 119.800 -0.266 0.000 2.311 115 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 115 Q C 0.384 176.173 176.000 -0.351 0.000 0.954 115 Q CA 0.296 55.899 55.803 -0.334 0.000 0.885 115 Q CB -0.236 28.170 28.738 -0.554 0.000 0.963 115 Q HN 0.697 nan 8.270 nan 0.000 0.471 116 I N 1.119 121.480 120.570 -0.348 0.000 2.742 116 I HA -0.096 4.074 4.170 -0.000 0.000 0.287 116 I C 1.319 177.315 176.117 -0.201 0.000 1.186 116 I CA 1.041 62.160 61.300 -0.302 0.000 1.417 116 I CB 0.089 37.932 38.000 -0.262 0.000 1.377 116 I HN 0.376 nan 8.210 nan 0.000 0.556 117 G N 5.441 114.134 108.800 -0.178 0.000 2.184 117 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.264 117 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.264 117 G C 0.954 175.801 174.900 -0.089 0.000 0.975 117 G CA -0.181 44.850 45.100 -0.113 0.000 0.642 117 G HN 0.597 nan 8.290 nan 0.000 0.536 118 R N -0.228 120.207 120.500 -0.108 0.000 2.509 118 R HA 0.291 4.631 4.340 -0.000 0.000 0.300 118 R C 0.373 176.643 176.300 -0.049 0.000 0.985 118 R CA 0.313 56.368 56.100 -0.075 0.000 1.092 118 R CB 0.489 30.738 30.300 -0.085 0.000 1.237 118 R HN 0.489 nan 8.270 nan 0.000 0.546 119 Q N 0.317 120.092 119.800 -0.041 0.000 2.456 119 Q HA 0.454 4.794 4.340 -0.000 0.000 0.283 119 Q C -1.095 174.951 176.000 0.076 0.000 1.084 119 Q CA -0.582 55.241 55.803 0.033 0.000 0.801 119 Q CB 3.385 32.163 28.738 0.067 0.000 1.434 119 Q HN -0.101 nan 8.270 nan 0.000 0.419 120 K N 1.410 121.880 120.400 0.116 0.000 2.553 120 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 120 K C -1.427 175.227 176.600 0.091 0.000 0.953 120 K CA -0.676 55.678 56.287 0.112 0.000 0.800 120 K CB 1.784 34.316 32.500 0.054 0.000 1.243 120 K HN 0.460 nan 8.250 nan 0.000 0.435 121 L N 3.243 124.503 121.223 0.061 0.000 2.395 121 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 121 L C -0.241 176.566 176.870 -0.104 0.000 1.133 121 L CA 0.079 54.858 54.840 -0.103 0.000 0.812 121 L CB 0.755 42.584 42.059 -0.384 0.000 1.125 121 L HN 0.589 nan 8.230 nan 0.000 0.452 122 K N 2.133 122.454 120.400 -0.133 0.000 2.448 122 K HA 0.297 4.617 4.320 -0.000 0.000 0.278 122 K C -0.576 175.865 176.600 -0.266 0.000 1.009 122 K CA 0.406 56.567 56.287 -0.210 0.000 0.995 122 K CB 0.252 32.610 32.500 -0.238 0.000 0.917 122 K HN 0.831 nan 8.250 nan 0.000 0.481 123 T N 0.905 115.270 114.554 -0.315 0.000 2.916 123 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 123 T C -1.115 173.361 174.700 -0.373 0.000 1.055 123 T CA -0.755 61.222 62.100 -0.205 0.000 1.009 123 T CB 0.692 69.554 68.868 -0.010 0.000 1.118 123 T HN 0.335 nan 8.240 nan 0.000 0.497 124 Y N 0.311 120.667 120.300 0.093 0.000 2.477 124 Y HA 0.556 5.106 4.550 -0.000 0.000 0.347 124 Y C -2.554 173.404 175.900 0.097 0.000 0.981 124 Y CA -2.528 55.614 58.100 0.070 0.000 1.033 124 Y CB 1.953 40.432 38.460 0.033 0.000 1.245 124 Y HN 0.520 nan 8.280 nan 0.000 0.455 125 P HA 0.196 nan 4.420 nan 0.000 0.269 125 P C -1.172 176.290 177.300 0.270 0.000 1.209 125 P CA -0.015 63.202 63.100 0.195 0.000 0.776 125 P CB 0.717 32.465 31.700 0.081 0.000 0.876 126 V N 3.002 123.097 119.914 0.301 0.000 2.760 126 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 126 V C -0.386 175.872 176.094 0.275 0.000 1.077 126 V CA -0.478 62.013 62.300 0.319 0.000 0.910 126 V CB 1.821 33.738 31.823 0.156 0.000 1.008 126 V HN 0.491 nan 8.190 nan 0.000 0.424 127 Q N 2.201 122.167 119.800 0.276 0.000 2.359 127 Q HA 0.534 4.874 4.340 -0.000 0.000 0.274 127 Q C -1.373 174.660 176.000 0.056 0.000 1.074 127 Q CA -0.639 55.195 55.803 0.053 0.000 0.810 127 Q CB 2.924 31.529 28.738 -0.222 0.000 1.342 127 Q HN 0.824 nan 8.270 nan 0.000 0.427 128 E N 0.985 121.191 120.200 0.009 0.000 2.166 128 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 128 E C -1.454 175.161 176.600 0.025 0.000 0.941 128 E CA -0.612 55.812 56.400 0.040 0.000 0.784 128 E CB 1.942 31.647 29.700 0.008 0.000 1.115 128 E HN 0.563 nan 8.360 nan 0.000 0.399 129 A N 3.133 126.018 122.820 0.107 0.000 2.488 129 A HA 0.390 4.710 4.320 -0.000 0.000 0.295 129 A C -0.593 177.060 177.584 0.114 0.000 1.045 129 A CA -0.803 51.265 52.037 0.051 0.000 0.703 129 A CB 0.915 19.889 19.000 -0.043 0.000 1.271 129 A HN 0.483 nan 8.150 nan 0.000 0.400 130 K N 0.947 121.341 120.400 -0.009 0.000 3.069 130 K HA -0.212 4.108 4.320 -0.000 0.000 0.267 130 K C 0.982 177.627 176.600 0.074 0.000 1.082 130 K CA 1.699 57.957 56.287 -0.048 0.000 0.782 130 K CB -1.966 30.379 32.500 -0.258 0.000 1.230 130 K HN 2.622 nan 8.250 nan 0.000 0.488 131 G N -1.422 107.428 108.800 0.084 0.000 2.155 131 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 131 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 131 G C 0.324 175.355 174.900 0.219 0.000 0.983 131 G CA 0.423 45.602 45.100 0.130 0.000 0.676 131 G HN 0.459 nan 8.290 nan 0.000 0.528 132 C N -0.053 119.346 119.300 0.166 0.000 2.411 132 C HA 0.679 5.139 4.460 -0.000 0.000 0.330 132 C C 0.692 175.570 174.990 -0.186 0.000 1.224 132 C CA -0.929 58.071 59.018 -0.030 0.000 1.770 132 C CB 1.705 29.382 27.740 -0.104 0.000 2.297 132 C HN 0.360 nan 8.230 nan 0.000 0.507 133 V N 3.429 123.114 119.914 -0.383 0.000 2.348 133 V HA 0.345 4.465 4.120 -0.000 0.000 0.270 133 V C -0.472 175.322 176.094 -0.501 0.000 1.037 133 V CA 0.090 62.220 62.300 -0.284 0.000 0.872 133 V CB -0.035 31.671 31.823 -0.195 0.000 1.002 133 V HN 0.672 nan 8.190 nan 0.000 0.464 134 F N 5.093 124.947 119.950 -0.160 0.000 2.443 134 F HA 0.629 5.156 4.527 -0.000 0.000 0.335 134 F C 0.248 176.190 175.800 0.237 0.000 1.104 134 F CA -0.553 57.412 58.000 -0.058 0.000 1.013 134 F CB 1.520 40.461 39.000 -0.099 0.000 1.136 134 F HN 0.249 nan 8.300 nan 0.000 0.470 135 I N 3.282 124.082 120.570 0.384 0.000 2.433 135 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 135 I C -1.200 175.030 176.117 0.188 0.000 1.001 135 I CA -1.078 60.394 61.300 0.286 0.000 1.119 135 I CB 1.754 39.802 38.000 0.080 0.000 1.289 135 I HN 0.489 nan 8.210 nan 0.000 0.438 136 Y N 7.487 127.585 120.300 -0.337 0.000 2.600 136 Y HA 0.222 4.772 4.550 -0.000 0.000 0.351 136 Y C -0.255 175.417 175.900 -0.380 0.000 1.042 136 Y CA -0.560 57.066 58.100 -0.789 0.000 1.333 136 Y CB 0.458 37.983 38.460 -1.558 0.000 1.172 136 Y HN 0.367 nan 8.280 nan 0.000 0.517 137 L N 7.211 128.065 121.223 -0.616 0.000 2.384 137 L HA 0.454 4.793 4.340 -0.000 0.000 0.258 137 L C 0.184 176.621 176.870 -0.723 0.000 1.266 137 L CA 0.620 55.011 54.840 -0.747 0.000 1.162 137 L CB -1.127 40.648 42.059 -0.474 0.000 1.375 137 L HN 0.904 nan 8.230 nan 0.000 0.420 138 G N 3.365 111.794 108.800 -0.619 0.000 2.548 138 G HA2 0.380 4.340 3.960 -0.000 0.000 0.301 138 G HA3 0.380 4.340 3.960 -0.000 0.000 0.301 138 G C -1.702 173.237 174.900 0.066 0.000 1.349 138 G CA -0.615 44.222 45.100 -0.438 0.000 0.792 138 G HN 0.313 nan 8.290 nan 0.000 0.481 139 D N -0.352 120.113 120.400 0.109 0.000 2.269 139 D HA 0.624 5.264 4.640 -0.000 0.000 0.244 139 D C 0.768 177.169 176.300 0.167 0.000 0.992 139 D CA 0.917 55.003 54.000 0.144 0.000 0.894 139 D CB 1.819 42.678 40.800 0.098 0.000 1.248 139 D HN 1.377 nan 8.370 nan 0.000 0.468 140 G N 1.336 110.201 108.800 0.109 0.000 2.828 140 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.463 140 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.463 140 G C -0.758 174.168 174.900 0.043 0.000 1.394 140 G CA -0.845 44.297 45.100 0.069 0.000 0.862 140 G HN 0.538 nan 8.290 nan 0.000 0.540 141 D N 2.237 122.632 120.400 -0.008 0.000 2.450 141 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 141 D C -1.140 175.041 176.300 -0.199 0.000 1.162 141 D CA 0.251 54.212 54.000 -0.066 0.000 0.879 141 D CB 0.799 41.575 40.800 -0.040 0.000 1.163 141 D HN 0.429 nan 8.370 nan 0.000 0.472 142 P HA 0.231 nan 4.420 nan 0.000 0.274 142 P C -2.413 174.691 177.300 -0.326 0.000 1.231 142 P CA -1.057 61.530 63.100 -0.855 0.000 0.790 142 P CB 0.516 31.602 31.700 -1.023 0.000 0.951 143 P HA 0.383 nan 4.420 nan 0.000 0.282 143 P C -2.667 174.711 177.300 0.129 0.000 1.287 143 P CA -2.015 61.077 63.100 -0.013 0.000 0.792 143 P CB -0.948 30.760 31.700 0.013 0.000 1.163 144 P HA 0.042 nan 4.420 nan 0.000 0.268 144 P C 0.990 178.202 177.300 -0.146 0.000 1.205 144 P CA -0.215 62.850 63.100 -0.058 0.000 0.771 144 P CB 0.221 31.874 31.700 -0.078 0.000 0.858 145 L N 4.097 125.032 121.223 -0.479 0.000 2.127 145 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 145 L C 2.037 178.630 176.870 -0.462 0.000 1.089 145 L CA 2.157 56.475 54.840 -0.870 0.000 0.757 145 L CB -1.451 39.930 42.059 -1.131 0.000 0.899 145 L HN 0.430 nan 8.230 nan 0.000 0.434 146 A N -0.383 122.251 122.820 -0.309 0.000 1.986 146 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 146 A C 2.532 180.024 177.584 -0.154 0.000 1.171 146 A CA 1.825 53.733 52.037 -0.215 0.000 0.640 146 A CB -0.742 18.159 19.000 -0.165 0.000 0.811 146 A HN 0.553 nan 8.150 nan 0.000 0.451 147 R N -0.370 120.079 120.500 -0.085 0.000 2.120 147 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 147 R C -0.030 176.292 176.300 0.037 0.000 1.123 147 R CA 1.669 57.766 56.100 -0.005 0.000 0.975 147 R CB -0.141 30.193 30.300 0.057 0.000 0.866 147 R HN 0.378 nan 8.270 nan 0.000 0.446 148 D N 0.575 121.003 120.400 0.047 0.000 2.525 148 D HA 0.066 4.706 4.640 -0.000 0.000 0.229 148 D C -0.357 175.959 176.300 0.027 0.000 1.202 148 D CA 0.248 54.317 54.000 0.115 0.000 0.828 148 D CB 0.947 41.905 40.800 0.262 0.000 1.008 148 D HN 0.294 nan 8.370 nan 0.000 0.493 149 T N -2.775 111.700 114.554 -0.131 0.000 2.906 149 T HA 0.635 4.985 4.350 -0.000 0.000 0.295 149 T C -3.049 171.387 174.700 -0.439 0.000 1.075 149 T CA -2.314 59.654 62.100 -0.221 0.000 1.005 149 T CB 2.690 71.417 68.868 -0.234 0.000 1.136 149 T HN -0.328 nan 8.240 nan 0.000 0.498 150 P HA 0.414 nan 4.420 nan 0.000 0.276 150 P C -2.675 174.340 177.300 -0.475 0.000 1.244 150 P CA -1.551 61.076 63.100 -0.788 0.000 0.801 150 P CB -0.536 30.971 31.700 -0.321 0.000 1.006 151 P HA 0.045 nan 4.420 nan 0.000 0.268 151 P C -0.215 177.104 177.300 0.031 0.000 1.205 151 P CA 0.578 63.563 63.100 -0.191 0.000 0.771 151 P CB -0.146 31.499 31.700 -0.091 0.000 0.858 152 N N -0.583 118.124 118.700 0.011 0.000 2.936 152 N HA -0.279 4.461 4.740 -0.000 0.000 0.236 152 N C 0.503 176.013 175.510 -0.001 0.000 0.930 152 N CA 0.643 53.726 53.050 0.054 0.000 0.966 152 N CB -2.284 36.299 38.487 0.160 0.000 1.090 152 N HN 0.366 nan 8.380 nan 0.000 0.592 153 F N 1.095 120.831 119.950 -0.357 0.000 2.134 153 F HA 0.057 4.584 4.527 -0.000 0.000 0.299 153 F C 1.478 177.084 175.800 -0.322 0.000 1.097 153 F CA 1.465 59.047 58.000 -0.696 0.000 1.264 153 F CB 0.020 38.536 39.000 -0.806 0.000 1.001 153 F HN 0.141 nan 8.300 nan 0.000 0.479 154 L N -0.067 121.027 121.223 -0.215 0.000 2.611 154 L HA 0.074 4.414 4.340 -0.000 0.000 0.229 154 L C -0.214 176.544 176.870 -0.188 0.000 1.137 154 L CA -0.335 54.367 54.840 -0.231 0.000 0.901 154 L CB -0.781 41.196 42.059 -0.137 0.000 1.098 154 L HN -0.125 nan 8.230 nan 0.000 0.456 155 D N 1.112 121.418 120.400 -0.157 0.000 2.493 155 D HA -0.080 4.560 4.640 -0.000 0.000 0.240 155 D C 1.029 177.259 176.300 -0.117 0.000 1.142 155 D CA 0.260 54.196 54.000 -0.107 0.000 0.872 155 D CB 0.860 41.619 40.800 -0.067 0.000 1.173 155 D HN 0.065 nan 8.370 nan 0.000 0.467 156 D N 1.628 121.973 120.400 -0.092 0.000 2.154 156 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 156 D C 1.284 177.536 176.300 -0.080 0.000 1.003 156 D CA 1.307 55.256 54.000 -0.084 0.000 0.849 156 D CB 0.047 40.809 40.800 -0.064 0.000 0.942 156 D HN 0.634 nan 8.370 nan 0.000 0.446 157 D N -0.035 120.323 120.400 -0.069 0.000 2.355 157 D HA -0.101 4.539 4.640 -0.000 0.000 0.218 157 D C 0.938 177.191 176.300 -0.078 0.000 1.004 157 D CA -0.191 53.770 54.000 -0.064 0.000 0.880 157 D CB -0.280 40.488 40.800 -0.053 0.000 0.911 157 D HN 0.086 nan 8.370 nan 0.000 0.528 158 M N 2.096 121.640 119.600 -0.093 0.000 2.292 158 M HA 0.129 4.609 4.480 -0.000 0.000 0.342 158 M C -0.520 175.714 176.300 -0.110 0.000 1.538 158 M CA -0.325 54.916 55.300 -0.099 0.000 1.163 158 M CB 0.527 33.060 32.600 -0.111 0.000 1.823 158 M HN -0.235 nan 8.290 nan 0.000 0.462 159 E N 5.213 125.360 120.200 -0.088 0.000 2.167 159 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 159 E C -1.327 175.312 176.600 0.065 0.000 1.016 159 E CA -0.150 56.238 56.400 -0.019 0.000 0.817 159 E CB 0.386 30.104 29.700 0.031 0.000 1.080 159 E HN 0.603 nan 8.360 nan 0.000 0.397 160 I N 6.159 126.745 120.570 0.026 0.000 2.377 160 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 160 I C -0.279 175.833 176.117 -0.009 0.000 0.987 160 I CA -0.677 60.664 61.300 0.068 0.000 1.185 160 I CB 0.696 38.697 38.000 0.001 0.000 1.341 160 I HN 0.591 nan 8.210 nan 0.000 0.455 161 L N 4.741 125.884 121.223 -0.133 0.000 2.409 161 L HA 0.893 5.233 4.340 -0.000 0.000 0.262 161 L C 0.119 176.669 176.870 -0.535 0.000 0.992 161 L CA -0.407 54.063 54.840 -0.617 0.000 0.817 161 L CB 2.596 43.824 42.059 -1.386 0.000 1.350 161 L HN 0.759 nan 8.230 nan 0.000 0.411 162 G N 1.080 109.524 108.800 -0.592 0.000 2.634 162 G HA2 0.513 4.473 3.960 -0.000 0.000 0.309 162 G HA3 0.513 4.473 3.960 -0.000 0.000 0.309 162 G C -2.237 172.513 174.900 -0.249 0.000 1.299 162 G CA -0.410 44.599 45.100 -0.152 0.000 0.798 162 G HN 0.484 nan 8.290 nan 0.000 0.490 163 K N -0.532 119.867 120.400 -0.002 0.000 2.527 163 K HA 0.565 4.885 4.320 -0.000 0.000 0.260 163 K C -1.932 174.686 176.600 0.029 0.000 0.937 163 K CA -0.770 55.530 56.287 0.022 0.000 0.826 163 K CB 2.411 34.931 32.500 0.034 0.000 1.359 163 K HN 0.576 nan 8.250 nan 0.000 0.434 164 N N 1.703 120.468 118.700 0.108 0.000 2.242 164 N HA 0.351 5.091 4.740 -0.000 0.000 0.292 164 N C -2.168 173.441 175.510 0.166 0.000 1.125 164 N CA -0.352 52.732 53.050 0.057 0.000 0.783 164 N CB 1.845 40.324 38.487 -0.013 0.000 1.558 164 N HN 0.686 nan 8.380 nan 0.000 0.472 165 Q N 1.346 121.296 119.800 0.249 0.000 2.633 165 Q HA 0.474 4.814 4.340 -0.000 0.000 0.289 165 Q C -1.486 174.677 176.000 0.273 0.000 0.940 165 Q CA -0.839 55.114 55.803 0.250 0.000 0.785 165 Q CB 1.136 29.991 28.738 0.194 0.000 1.467 165 Q HN 0.503 nan 8.270 nan 0.000 0.401 166 I N 1.797 122.455 120.570 0.148 0.000 2.331 166 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 166 I C -0.516 175.567 176.117 -0.058 0.000 0.998 166 I CA -0.949 60.340 61.300 -0.019 0.000 1.267 166 I CB 1.040 38.989 38.000 -0.083 0.000 1.386 166 I HN 0.470 nan 8.210 nan 0.000 0.476 167 I N 6.043 126.477 120.570 -0.226 0.000 2.474 167 I HA 0.261 4.431 4.170 -0.000 0.000 0.294 167 I C 0.178 176.199 176.117 -0.160 0.000 1.005 167 I CA -0.926 60.242 61.300 -0.220 0.000 1.113 167 I CB 1.768 39.549 38.000 -0.365 0.000 1.289 167 I HN 0.492 nan 8.210 nan 0.000 0.436 168 K N 4.158 124.548 120.400 -0.017 0.000 2.187 168 K HA 0.289 4.609 4.320 -0.000 0.000 0.242 168 K C -0.204 176.453 176.600 0.095 0.000 1.179 168 K CA -0.077 56.232 56.287 0.036 0.000 1.097 168 K CB 0.195 32.715 32.500 0.034 0.000 1.634 168 K HN 0.706 nan 8.250 nan 0.000 0.335 169 S N 0.506 116.314 115.700 0.181 0.000 2.552 169 S HA 0.153 4.623 4.470 -0.000 0.000 0.272 169 S C -1.018 173.713 174.600 0.218 0.000 1.150 169 S CA -1.178 57.123 58.200 0.168 0.000 0.849 169 S CB 1.132 64.415 63.200 0.138 0.000 1.113 169 S HN 0.480 nan 8.310 nan 0.000 0.458 170 N N 1.837 120.581 118.700 0.073 0.000 2.441 170 N HA -0.008 4.732 4.740 -0.000 0.000 0.251 170 N C 1.633 177.109 175.510 -0.056 0.000 1.242 170 N CA 0.349 53.433 53.050 0.057 0.000 0.898 170 N CB 0.426 38.896 38.487 -0.028 0.000 1.100 170 N HN 0.940 nan 8.380 nan 0.000 0.443 171 W N 5.095 126.329 121.300 -0.109 0.000 2.350 171 W HA -0.142 4.518 4.660 -0.000 0.000 0.289 171 W C 1.165 177.554 176.519 -0.217 0.000 1.215 171 W CA 0.387 57.603 57.345 -0.214 0.000 1.236 171 W CB -0.758 28.686 29.460 -0.026 0.000 1.130 171 W HN 0.585 nan 8.180 nan 0.000 0.541 172 R N 0.802 120.646 120.500 -1.093 0.000 2.115 172 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 172 R C 2.543 178.565 176.300 -0.463 0.000 1.111 172 R CA 1.698 57.246 56.100 -0.921 0.000 0.976 172 R CB -0.583 29.125 30.300 -0.986 0.000 0.870 172 R HN 0.246 nan 8.270 nan 0.000 0.445 173 L N -0.006 120.949 121.223 -0.447 0.000 2.141 173 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 173 L C 2.587 179.173 176.870 -0.474 0.000 1.094 173 L CA 1.024 55.605 54.840 -0.432 0.000 0.763 173 L CB -0.555 41.279 42.059 -0.375 0.000 0.908 173 L HN 0.248 nan 8.230 nan 0.000 0.437 174 A N -0.173 122.294 122.820 -0.588 0.000 1.897 174 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 174 A C 2.342 179.221 177.584 -1.175 0.000 1.181 174 A CA 1.375 52.926 52.037 -0.811 0.000 0.620 174 A CB -0.686 17.753 19.000 -0.934 0.000 0.821 174 A HN 0.149 nan 8.150 nan 0.000 0.443 175 V N 0.417 119.735 119.914 -0.993 0.000 2.295 175 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 175 V C 2.442 178.156 176.094 -0.632 0.000 1.049 175 V CA 2.353 64.128 62.300 -0.875 0.000 1.024 175 V CB -0.915 30.603 31.823 -0.508 0.000 0.648 175 V HN 0.633 nan 8.190 nan 0.000 0.447 176 E N 0.232 120.168 120.200 -0.440 0.000 2.077 176 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 176 E C 2.083 178.501 176.600 -0.304 0.000 0.989 176 E CA 1.587 57.825 56.400 -0.269 0.000 0.800 176 E CB -0.320 29.299 29.700 -0.134 0.000 0.746 176 E HN 0.697 nan 8.360 nan 0.000 0.452 177 N N 0.445 118.894 118.700 -0.417 0.000 2.120 177 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 177 N C 1.944 177.058 175.510 -0.660 0.000 1.024 177 N CA 1.579 54.325 53.050 -0.508 0.000 0.852 177 N CB -0.254 37.937 38.487 -0.493 0.000 1.003 177 N HN 0.125 nan 8.380 nan 0.000 0.424 178 G N -1.170 107.339 108.800 -0.486 0.000 2.422 178 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 178 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 178 G C 1.007 175.880 174.900 -0.044 0.000 1.146 178 G CA 0.340 45.304 45.100 -0.227 0.000 0.769 178 G HN 0.404 nan 8.290 nan 0.000 0.547 179 F N 1.365 121.146 119.950 -0.282 0.000 2.727 179 F HA 0.323 4.850 4.527 -0.000 0.000 0.302 179 F C 0.425 176.155 175.800 -0.117 0.000 1.097 179 F CA -1.458 56.419 58.000 -0.203 0.000 1.330 179 F CB 0.228 39.036 39.000 -0.319 0.000 1.084 179 F HN -0.054 nan 8.300 nan 0.000 0.578 180 D N 1.746 122.074 120.400 -0.120 0.000 2.342 180 D HA 0.063 4.703 4.640 -0.000 0.000 0.260 180 D C -1.818 174.553 176.300 0.118 0.000 1.278 180 D CA -1.841 52.129 54.000 -0.049 0.000 0.910 180 D CB 1.496 42.266 40.800 -0.051 0.000 1.079 180 D HN 0.086 nan 8.370 nan 0.000 0.496 181 P HA -0.094 nan 4.420 nan 0.000 0.215 181 P C 1.067 178.499 177.300 0.220 0.000 1.153 181 P CA 0.922 64.021 63.100 -0.003 0.000 0.853 181 P CB 0.336 31.916 31.700 -0.200 0.000 0.788 182 S N -1.547 114.272 115.700 0.198 0.000 2.527 182 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 182 S C 1.684 176.377 174.600 0.155 0.000 0.985 182 S CA 0.204 58.531 58.200 0.213 0.000 0.921 182 S CB -1.122 62.252 63.200 0.289 0.000 0.772 182 S HN 0.448 nan 8.310 nan 0.000 0.529 183 H N 1.107 120.220 119.070 0.072 0.000 2.543 183 H HA 0.123 4.679 4.556 -0.000 0.000 0.286 183 H C 1.818 177.145 175.328 -0.002 0.000 1.037 183 H CA 0.676 56.724 56.048 0.001 0.000 1.250 183 H CB -0.557 29.163 29.762 -0.069 0.000 1.373 183 H HN 0.438 nan 8.280 nan 0.000 0.580 184 I N 0.625 120.938 120.570 -0.429 0.000 2.502 184 I HA -0.329 3.841 4.170 -0.000 0.000 0.258 184 I C 2.211 178.247 176.117 -0.136 0.000 1.172 184 I CA 1.013 62.148 61.300 -0.276 0.000 1.430 184 I CB -0.458 37.494 38.000 -0.080 0.000 1.086 184 I HN 0.169 nan 8.210 nan 0.000 0.440 185 Y N 2.045 122.228 120.300 -0.196 0.000 2.256 185 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 185 Y C 2.180 177.981 175.900 -0.164 0.000 1.155 185 Y CA 2.222 60.234 58.100 -0.147 0.000 1.203 185 Y CB -0.381 38.016 38.460 -0.104 0.000 0.980 185 Y HN 0.417 nan 8.280 nan 0.000 0.530 186 I N -2.933 117.489 120.570 -0.246 0.000 3.001 186 I HA -0.165 4.005 4.170 -0.000 0.000 0.268 186 I C 1.199 177.044 176.117 -0.454 0.000 1.267 186 I CA 1.342 62.420 61.300 -0.370 0.000 1.472 186 I CB -0.510 37.195 38.000 -0.491 0.000 1.089 186 I HN 0.132 nan 8.210 nan 0.000 0.468 187 H N 2.565 121.462 119.070 -0.289 0.000 2.551 187 H HA 0.114 4.670 4.556 -0.000 0.000 0.271 187 H C 1.664 176.902 175.328 -0.150 0.000 0.984 187 H CA 0.544 56.400 56.048 -0.320 0.000 1.164 187 H CB 0.069 29.532 29.762 -0.498 0.000 1.437 187 H HN 0.595 nan 8.280 nan 0.000 0.550 188 K N 0.458 120.789 120.400 -0.116 0.000 2.211 188 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 188 K C 0.139 176.709 176.600 -0.051 0.000 1.047 188 K CA 1.625 57.842 56.287 -0.117 0.000 0.935 188 K CB 0.194 32.520 32.500 -0.290 0.000 0.728 188 K HN 0.015 nan 8.250 nan 0.000 0.452 189 D N 1.111 121.488 120.400 -0.038 0.000 2.402 189 D HA 0.033 4.673 4.640 -0.000 0.000 0.216 189 D C -0.354 175.981 176.300 0.057 0.000 1.128 189 D CA 0.044 54.046 54.000 0.004 0.000 0.833 189 D CB 0.707 41.501 40.800 -0.010 0.000 0.971 189 D HN 0.141 nan 8.370 nan 0.000 0.503 190 S N 1.026 116.787 115.700 0.101 0.000 2.549 190 S HA 0.037 4.507 4.470 -0.000 0.000 0.286 190 S C 1.921 176.619 174.600 0.163 0.000 1.314 190 S CA -0.564 57.735 58.200 0.164 0.000 1.062 190 S CB 0.350 63.722 63.200 0.287 0.000 0.865 190 S HN 0.272 nan 8.310 nan 0.000 0.498 191 I N 3.436 124.091 120.570 0.141 0.000 2.423 191 I HA -0.093 4.077 4.170 -0.000 0.000 0.254 191 I C 1.992 178.177 176.117 0.113 0.000 1.151 191 I CA 1.190 62.552 61.300 0.103 0.000 1.421 191 I CB -0.455 37.592 38.000 0.079 0.000 1.079 191 I HN 0.581 nan 8.210 nan 0.000 0.431 192 L N 1.255 122.585 121.223 0.178 0.000 2.083 192 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 192 L C 2.410 179.347 176.870 0.111 0.000 1.083 192 L CA 1.627 56.556 54.840 0.148 0.000 0.752 192 L CB -0.477 41.701 42.059 0.199 0.000 0.899 192 L HN 0.099 nan 8.230 nan 0.000 0.433 193 V N 0.122 120.134 119.914 0.162 0.000 2.255 193 V HA -0.334 3.785 4.120 -0.000 0.000 0.247 193 V C 2.630 178.770 176.094 0.076 0.000 1.051 193 V CA 2.348 64.722 62.300 0.123 0.000 1.018 193 V CB -0.807 31.103 31.823 0.146 0.000 0.641 193 V HN 0.567 nan 8.190 nan 0.000 0.445 194 K N 0.050 120.492 120.400 0.070 0.000 1.991 194 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 194 K C 1.860 178.481 176.600 0.036 0.000 1.045 194 K CA 1.812 58.128 56.287 0.048 0.000 0.937 194 K CB -0.353 32.172 32.500 0.042 0.000 0.720 194 K HN 0.396 nan 8.250 nan 0.000 0.438 195 D N 0.480 120.899 120.400 0.031 0.000 2.265 195 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 195 D C 0.883 177.184 176.300 0.003 0.000 0.977 195 D CA 1.045 55.050 54.000 0.008 0.000 0.871 195 D CB -0.161 40.636 40.800 -0.006 0.000 0.925 195 D HN 0.244 nan 8.370 nan 0.000 0.485 196 N N 0.316 119.031 118.700 0.024 0.000 2.235 196 N HA -0.018 4.722 4.740 -0.000 0.000 0.231 196 N C -0.931 174.600 175.510 0.035 0.000 1.177 196 N CA -0.137 52.934 53.050 0.035 0.000 0.874 196 N CB 0.242 38.770 38.487 0.068 0.000 1.097 196 N HN -0.217 nan 8.380 nan 0.000 0.518 197 D N 0.290 120.710 120.400 0.034 0.000 2.704 197 D HA -0.210 4.430 4.640 -0.000 0.000 0.232 197 D C -0.872 175.454 176.300 0.043 0.000 1.183 197 D CA 0.625 54.649 54.000 0.039 0.000 0.647 197 D CB -0.940 39.882 40.800 0.035 0.000 1.013 197 D HN 0.384 nan 8.370 nan 0.000 0.415 198 L N -0.325 120.924 121.223 0.044 0.000 2.399 198 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 198 L C 1.049 177.967 176.870 0.081 0.000 1.114 198 L CA -0.638 54.232 54.840 0.049 0.000 0.804 198 L CB 1.199 43.279 42.059 0.036 0.000 1.146 198 L HN 0.228 nan 8.230 nan 0.000 0.451 199 A N 3.148 126.031 122.820 0.105 0.000 2.260 199 A HA 0.690 5.010 4.320 -0.000 0.000 0.308 199 A C -0.872 176.830 177.584 0.197 0.000 1.254 199 A CA -0.275 51.859 52.037 0.161 0.000 0.874 199 A CB 0.643 19.744 19.000 0.170 0.000 1.153 199 A HN 0.524 nan 8.150 nan 0.000 0.527 200 L N 5.646 126.999 121.223 0.216 0.000 2.541 200 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 200 L C -2.507 174.320 176.870 -0.072 0.000 0.966 200 L CA -1.316 53.589 54.840 0.108 0.000 0.871 200 L CB 2.540 44.663 42.059 0.107 0.000 1.232 200 L HN 0.500 nan 8.230 nan 0.000 0.408 201 P HA 0.189 nan 4.420 nan 0.000 0.274 201 P C 0.487 177.445 177.300 -0.569 0.000 1.256 201 P CA -0.288 62.182 63.100 -1.050 0.000 0.795 201 P CB 1.266 32.162 31.700 -1.339 0.000 1.038 202 L N -1.018 119.904 121.223 -0.503 0.000 2.375 202 L HA 0.268 4.608 4.340 -0.000 0.000 0.215 202 L C 1.514 178.246 176.870 -0.231 0.000 1.108 202 L CA 1.061 55.781 54.840 -0.199 0.000 0.830 202 L CB -0.444 41.598 42.059 -0.028 0.000 0.959 202 L HN 0.621 nan 8.230 nan 0.000 0.457 203 G N -1.290 107.199 108.800 -0.520 0.000 2.435 203 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 203 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 203 G C -1.918 172.402 174.900 -0.966 0.000 1.240 203 G CA -0.556 44.215 45.100 -0.548 0.000 0.872 203 G HN -0.161 nan 8.290 nan 0.000 0.480 204 F N -0.074 119.831 119.950 -0.075 0.000 2.601 204 F HA 0.719 5.246 4.527 -0.000 0.000 0.309 204 F C 0.268 176.035 175.800 -0.054 0.000 1.089 204 F CA -0.635 57.322 58.000 -0.072 0.000 0.940 204 F CB 2.695 41.647 39.000 -0.081 0.000 1.273 204 F HN 0.704 nan 8.300 nan 0.000 0.450 205 A N 3.379 126.291 122.820 0.153 0.000 2.322 205 A HA 0.727 5.047 4.320 -0.000 0.000 0.327 205 A C -2.733 174.903 177.584 0.086 0.000 1.394 205 A CA -1.750 50.339 52.037 0.087 0.000 0.921 205 A CB -0.242 18.800 19.000 0.070 0.000 1.153 205 A HN 0.381 nan 8.150 nan 0.000 0.523 206 P HA 0.304 nan 4.420 nan 0.000 0.266 206 P C 0.501 177.821 177.300 0.033 0.000 1.193 206 P CA 0.476 63.586 63.100 0.017 0.000 0.770 206 P CB 0.985 32.662 31.700 -0.038 0.000 0.836 207 G N 0.123 108.955 108.800 0.053 0.000 2.619 207 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 207 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 207 G C -0.381 174.535 174.900 0.027 0.000 1.334 207 G CA -0.277 44.858 45.100 0.059 0.000 0.934 207 G HN 0.802 nan 8.290 nan 0.000 0.476 208 G N 0.343 109.098 108.800 -0.075 0.000 2.681 208 G HA2 0.190 4.150 3.960 -0.000 0.000 0.220 208 G HA3 0.190 4.150 3.960 -0.000 0.000 0.220 208 G C -0.177 174.650 174.900 -0.122 0.000 1.353 208 G CA 0.227 45.191 45.100 -0.226 0.000 0.872 208 G HN 1.355 nan 8.290 nan 0.000 0.557 209 D N -0.527 119.795 120.400 -0.129 0.000 2.432 209 D HA 0.383 5.022 4.640 -0.000 0.000 0.258 209 D C 1.474 177.755 176.300 -0.033 0.000 1.146 209 D CA -0.178 53.783 54.000 -0.064 0.000 1.015 209 D CB 1.135 41.901 40.800 -0.056 0.000 1.107 209 D HN 0.697 nan 8.370 nan 0.000 0.529 210 R N 0.415 120.905 120.500 -0.015 0.000 2.080 210 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 210 R C 2.023 178.329 176.300 0.010 0.000 1.137 210 R CA 1.540 57.640 56.100 -0.001 0.000 0.943 210 R CB -0.121 30.185 30.300 0.010 0.000 0.846 210 R HN 0.405 nan 8.270 nan 0.000 0.431 211 K N 0.079 120.487 120.400 0.013 0.000 2.211 211 K HA -0.196 4.124 4.320 -0.000 0.000 0.204 211 K C 2.150 178.770 176.600 0.034 0.000 1.047 211 K CA 1.677 57.978 56.287 0.024 0.000 0.935 211 K CB 0.010 32.522 32.500 0.020 0.000 0.728 211 K HN 0.398 nan 8.250 nan 0.000 0.452 212 Q N -0.198 119.621 119.800 0.031 0.000 2.435 212 Q HA -0.086 4.254 4.340 -0.000 0.000 0.207 212 Q C 1.600 177.656 176.000 0.094 0.000 0.956 212 Q CA 0.531 56.383 55.803 0.082 0.000 0.917 212 Q CB 0.369 29.148 28.738 0.069 0.000 0.997 212 Q HN 0.226 nan 8.270 nan 0.000 0.497 213 Q N -0.298 119.527 119.800 0.041 0.000 2.297 213 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 213 Q C 1.006 177.002 176.000 -0.007 0.000 0.962 213 Q CA 1.129 56.932 55.803 -0.000 0.000 0.879 213 Q CB 0.223 28.940 28.738 -0.034 0.000 0.947 213 Q HN 0.395 nan 8.270 nan 0.000 0.462 214 T N -2.937 111.637 114.554 0.033 0.000 2.787 214 T HA 0.647 4.997 4.350 -0.000 0.000 0.297 214 T C -1.018 173.732 174.700 0.084 0.000 1.221 214 T CA -1.086 61.055 62.100 0.069 0.000 1.006 214 T CB 2.526 71.452 68.868 0.096 0.000 1.328 214 T HN 0.023 nan 8.240 nan 0.000 0.509 215 R N 1.187 121.762 120.500 0.124 0.000 2.468 215 R HA 0.591 4.931 4.340 -0.000 0.000 0.302 215 R C -1.574 174.798 176.300 0.119 0.000 1.041 215 R CA -0.600 55.567 56.100 0.112 0.000 0.899 215 R CB 1.395 31.754 30.300 0.097 0.000 1.167 215 R HN 0.614 nan 8.270 nan 0.000 0.483 216 V N 5.378 125.336 119.914 0.073 0.000 2.427 216 V HA 0.157 4.277 4.120 -0.000 0.000 0.268 216 V C 0.108 176.227 176.094 0.041 0.000 1.046 216 V CA -0.427 61.896 62.300 0.037 0.000 0.970 216 V CB 1.347 33.197 31.823 0.046 0.000 1.001 216 V HN 0.444 nan 8.190 nan 0.000 0.476 217 V N 6.004 125.924 119.914 0.010 0.000 2.334 217 V HA 0.340 4.460 4.120 -0.000 0.000 0.267 217 V C 0.532 176.640 176.094 0.024 0.000 1.040 217 V CA -0.210 62.134 62.300 0.074 0.000 0.866 217 V CB 1.128 33.069 31.823 0.196 0.000 1.019 217 V HN 1.056 nan 8.190 nan 0.000 0.468 218 D N 2.949 123.350 120.400 0.001 0.000 2.636 218 D HA 0.033 4.673 4.640 -0.000 0.000 0.270 218 D C 0.168 176.452 176.300 -0.026 0.000 1.430 218 D CA -0.093 53.847 54.000 -0.100 0.000 0.796 218 D CB 0.635 41.337 40.800 -0.164 0.000 1.117 218 D HN 0.625 nan 8.370 nan 0.000 0.480 219 D N -0.522 119.897 120.400 0.032 0.000 2.620 219 D HA 0.016 4.656 4.640 -0.000 0.000 0.260 219 D C -0.245 176.087 176.300 0.055 0.000 1.367 219 D CA -0.337 53.686 54.000 0.039 0.000 0.805 219 D CB 0.278 41.103 40.800 0.041 0.000 1.096 219 D HN 0.009 nan 8.370 nan 0.000 0.488 220 D N 1.321 121.767 120.400 0.076 0.000 2.389 220 D HA -0.065 4.575 4.640 -0.000 0.000 0.247 220 D C 1.375 177.698 176.300 0.038 0.000 1.128 220 D CA -0.232 53.816 54.000 0.079 0.000 0.884 220 D CB 2.653 43.523 40.800 0.116 0.000 1.194 220 D HN -0.106 nan 8.370 nan 0.000 0.441 221 V N 4.355 124.283 119.914 0.024 0.000 2.392 221 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 221 V C 1.940 178.032 176.094 -0.003 0.000 1.059 221 V CA 2.466 64.771 62.300 0.008 0.000 1.051 221 V CB -0.151 31.673 31.823 0.001 0.000 0.658 221 V HN 0.605 nan 8.190 nan 0.000 0.455 222 V N -1.548 118.358 119.914 -0.014 0.000 3.623 222 V HA 0.566 4.686 4.120 -0.000 0.000 0.271 222 V C 1.662 177.748 176.094 -0.014 0.000 1.248 222 V CA 0.914 63.197 62.300 -0.028 0.000 1.156 222 V CB -0.686 31.102 31.823 -0.059 0.000 0.870 222 V HN 1.014 nan 8.190 nan 0.000 0.453 223 G N 0.707 109.510 108.800 0.006 0.000 2.175 223 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 223 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 223 G C 0.394 175.321 174.900 0.045 0.000 0.982 223 G CA 0.091 45.205 45.100 0.022 0.000 0.641 223 G HN 0.649 nan 8.290 nan 0.000 0.527 224 R N 0.299 120.827 120.500 0.046 0.000 2.697 224 R HA 0.386 4.726 4.340 -0.000 0.000 0.265 224 R C -0.147 176.296 176.300 0.238 0.000 1.009 224 R CA 0.458 56.626 56.100 0.114 0.000 1.099 224 R CB 0.281 30.559 30.300 -0.037 0.000 0.965 224 R HN 0.031 nan 8.270 nan 0.000 0.428 225 K N 1.313 121.911 120.400 0.329 0.000 2.545 225 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 225 K C -0.345 176.385 176.600 0.216 0.000 0.948 225 K CA -0.485 55.904 56.287 0.168 0.000 0.827 225 K CB 2.329 34.826 32.500 -0.005 0.000 1.128 225 K HN 0.900 nan 8.250 nan 0.000 0.429 226 G N 0.094 108.812 108.800 -0.136 0.000 2.619 226 G HA2 0.610 4.570 3.960 -0.000 0.000 0.305 226 G HA3 0.610 4.570 3.960 -0.000 0.000 0.305 226 G C -1.656 172.835 174.900 -0.680 0.000 1.330 226 G CA -0.490 44.195 45.100 -0.691 0.000 0.789 226 G HN 0.179 nan 8.290 nan 0.000 0.487 227 V N -0.124 119.281 119.914 -0.847 0.000 2.760 227 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 227 V C -1.494 174.335 176.094 -0.442 0.000 1.077 227 V CA -0.791 61.248 62.300 -0.435 0.000 0.910 227 V CB 1.691 33.421 31.823 -0.156 0.000 1.008 227 V HN 0.669 nan 8.190 nan 0.000 0.424 228 Y N 1.460 121.712 120.300 -0.079 0.000 2.361 228 Y HA 0.477 5.027 4.550 -0.000 0.000 0.332 228 Y C 0.307 176.298 175.900 0.152 0.000 1.101 228 Y CA -0.394 57.734 58.100 0.047 0.000 1.137 228 Y CB 1.392 39.856 38.460 0.007 0.000 1.207 228 Y HN 0.714 nan 8.280 nan 0.000 0.463 229 D N 3.719 124.278 120.400 0.265 0.000 2.380 229 D HA 0.186 4.826 4.640 -0.000 0.000 0.230 229 D C -0.439 175.831 176.300 -0.050 0.000 1.154 229 D CA 0.064 54.033 54.000 -0.051 0.000 0.859 229 D CB 0.392 40.989 40.800 -0.338 0.000 1.045 229 D HN 0.570 nan 8.370 nan 0.000 0.495 230 L N 4.840 126.026 121.223 -0.061 0.000 2.928 230 L HA 0.289 4.629 4.340 -0.000 0.000 0.246 230 L C 1.961 178.743 176.870 -0.146 0.000 1.239 230 L CA -0.320 54.472 54.840 -0.081 0.000 1.035 230 L CB 0.045 42.087 42.059 -0.030 0.000 1.360 230 L HN 0.494 nan 8.230 nan 0.000 0.529 231 I N 0.597 121.017 120.570 -0.249 0.000 2.530 231 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 231 I C 2.022 177.961 176.117 -0.297 0.000 1.179 231 I CA 1.358 62.476 61.300 -0.304 0.000 1.440 231 I CB 0.256 37.958 38.000 -0.498 0.000 1.087 231 I HN 0.385 nan 8.210 nan 0.000 0.440 232 G N -0.353 108.258 108.800 -0.314 0.000 2.880 232 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.209 232 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.209 232 G C 1.309 176.144 174.900 -0.109 0.000 1.157 232 G CA -0.028 44.967 45.100 -0.175 0.000 0.779 232 G HN 0.441 nan 8.290 nan 0.000 0.539 233 E N 0.007 120.101 120.200 -0.178 0.000 2.112 233 E HA -0.037 4.312 4.350 -0.000 0.000 0.190 233 E C 1.365 177.715 176.600 -0.417 0.000 0.979 233 E CA 0.701 56.916 56.400 -0.309 0.000 0.814 233 E CB 0.015 29.457 29.700 -0.430 0.000 0.762 233 E HN 0.468 nan 8.360 nan 0.000 0.460 234 H N -1.104 117.957 119.070 -0.015 0.000 3.046 234 H HA 0.242 4.798 4.556 -0.000 0.000 0.262 234 H C 0.815 176.150 175.328 0.012 0.000 1.044 234 H CA 0.335 56.383 56.048 -0.001 0.000 1.209 234 H CB 0.804 30.560 29.762 -0.009 0.000 1.507 234 H HN -0.002 nan 8.280 nan 0.000 0.507 235 G N 1.005 109.860 108.800 0.092 0.000 2.477 235 G HA2 0.434 4.394 3.960 -0.000 0.000 0.304 235 G HA3 0.434 4.394 3.960 -0.000 0.000 0.304 235 G C -0.541 174.437 174.900 0.130 0.000 1.175 235 G CA -0.250 44.909 45.100 0.098 0.000 0.907 235 G HN -0.000 nan 8.290 nan 0.000 0.509 236 V N 2.788 122.791 119.914 0.149 0.000 2.459 236 V HA 0.381 4.501 4.120 -0.000 0.000 0.295 236 V C -1.775 174.426 176.094 0.178 0.000 1.029 236 V CA -1.426 60.968 62.300 0.157 0.000 0.874 236 V CB 1.937 33.832 31.823 0.121 0.000 0.985 236 V HN 0.679 nan 8.190 nan 0.000 0.438 237 P HA 0.150 nan 4.420 nan 0.000 0.271 237 P C -0.723 176.491 177.300 -0.143 0.000 1.216 237 P CA -0.000 63.073 63.100 -0.044 0.000 0.776 237 P CB 1.242 32.938 31.700 -0.005 0.000 0.881 238 V N 4.392 124.073 119.914 -0.389 0.000 2.364 238 V HA 0.165 4.285 4.120 -0.000 0.000 0.272 238 V C 0.701 176.555 176.094 -0.400 0.000 1.036 238 V CA 0.188 62.345 62.300 -0.240 0.000 0.880 238 V CB 0.074 31.788 31.823 -0.182 0.000 0.991 238 V HN 0.469 nan 8.190 nan 0.000 0.460 239 F N 1.597 121.548 119.950 0.002 0.000 2.724 239 F HA 0.342 4.869 4.527 -0.000 0.000 0.306 239 F C 1.111 176.950 175.800 0.064 0.000 1.100 239 F CA -0.128 57.885 58.000 0.023 0.000 1.255 239 F CB 0.785 39.881 39.000 0.161 0.000 1.072 239 F HN 0.413 nan 8.300 nan 0.000 0.589 240 E N 0.220 120.542 120.200 0.204 0.000 2.182 240 E HA 0.430 4.780 4.350 -0.000 0.000 0.258 240 E C -0.088 176.566 176.600 0.090 0.000 0.879 240 E CA -0.541 55.953 56.400 0.157 0.000 0.754 240 E CB 1.480 31.274 29.700 0.156 0.000 1.162 240 E HN 0.138 nan 8.360 nan 0.000 0.419 241 G N 2.319 111.169 108.800 0.084 0.000 2.320 241 G HA2 0.351 4.311 3.960 -0.000 0.000 0.300 241 G HA3 0.351 4.311 3.960 -0.000 0.000 0.300 241 G C -0.036 174.897 174.900 0.054 0.000 1.126 241 G CA -0.268 44.870 45.100 0.064 0.000 0.896 241 G HN 0.379 nan 8.290 nan 0.000 0.436 242 T N -0.219 114.356 114.554 0.035 0.000 2.885 242 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 242 T C -0.306 174.403 174.700 0.015 0.000 1.019 242 T CA -0.794 61.324 62.100 0.030 0.000 1.010 242 T CB 1.934 70.821 68.868 0.031 0.000 1.022 242 T HN 0.303 nan 8.240 nan 0.000 0.466 243 I N 1.807 122.386 120.570 0.015 0.000 2.439 243 I HA 0.518 4.688 4.170 -0.000 0.000 0.285 243 I C 1.058 177.180 176.117 0.008 0.000 1.021 243 I CA -0.708 60.596 61.300 0.006 0.000 1.091 243 I CB 1.494 39.496 38.000 0.004 0.000 1.242 243 I HN 1.137 nan 8.210 nan 0.000 0.439 244 G N 4.187 112.990 108.800 0.005 0.000 2.225 244 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.267 244 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.267 244 G C 1.006 175.912 174.900 0.011 0.000 1.024 244 G CA 0.578 45.682 45.100 0.007 0.000 0.784 244 G HN 1.479 nan 8.290 nan 0.000 0.507 245 G N -1.085 107.723 108.800 0.014 0.000 2.225 245 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 245 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 245 G C 0.214 175.128 174.900 0.022 0.000 0.988 245 G CA 1.220 46.331 45.100 0.019 0.000 0.625 245 G HN 1.476 nan 8.290 nan 0.000 0.527 246 E N 0.755 120.968 120.200 0.021 0.000 2.229 246 E HA 0.475 4.825 4.350 -0.000 0.000 0.283 246 E C 0.419 177.038 176.600 0.032 0.000 1.030 246 E CA -0.652 55.763 56.400 0.025 0.000 0.836 246 E CB 1.000 30.713 29.700 0.021 0.000 1.068 246 E HN 0.118 nan 8.360 nan 0.000 0.401 247 V N 6.196 126.134 119.914 0.039 0.000 2.446 247 V HA -0.029 4.091 4.120 -0.000 0.000 0.276 247 V C 1.104 177.228 176.094 0.050 0.000 1.030 247 V CA 0.235 62.566 62.300 0.052 0.000 1.033 247 V CB 0.704 32.565 31.823 0.062 0.000 0.993 247 V HN 0.715 nan 8.190 nan 0.000 0.477 248 V N 2.319 122.265 119.914 0.054 0.000 3.645 248 V HA 0.533 4.653 4.120 -0.000 0.000 0.275 248 V C 0.424 176.556 176.094 0.064 0.000 1.356 248 V CA 0.027 62.359 62.300 0.052 0.000 1.051 248 V CB 0.134 31.985 31.823 0.047 0.000 0.828 248 V HN 0.743 nan 8.190 nan 0.000 0.441 249 R N 0.418 120.964 120.500 0.077 0.000 2.604 249 R HA 0.555 4.895 4.340 -0.000 0.000 0.261 249 R C -1.496 174.856 176.300 0.088 0.000 1.080 249 R CA -0.177 55.970 56.100 0.079 0.000 0.917 249 R CB 1.654 32.015 30.300 0.102 0.000 1.252 249 R HN 0.464 nan 8.270 nan 0.000 0.456 250 E N 1.197 121.442 120.200 0.074 0.000 2.299 250 E HA 0.524 4.874 4.350 -0.000 0.000 0.265 250 E C -0.247 176.342 176.600 -0.018 0.000 0.911 250 E CA -1.086 55.367 56.400 0.089 0.000 0.789 250 E CB 2.029 31.835 29.700 0.177 0.000 1.246 250 E HN 0.723 nan 8.360 nan 0.000 0.427 251 G N 0.336 109.100 108.800 -0.060 0.000 2.508 251 G HA2 0.468 4.428 3.960 -0.000 0.000 0.278 251 G HA3 0.468 4.428 3.960 -0.000 0.000 0.278 251 G C -0.764 173.935 174.900 -0.334 0.000 1.389 251 G CA -0.306 44.716 45.100 -0.131 0.000 1.050 251 G HN 0.480 nan 8.290 nan 0.000 0.522 252 A N -1.257 121.443 122.820 -0.200 0.000 2.276 252 A HA 0.597 4.917 4.320 -0.000 0.000 0.316 252 A C -1.100 176.340 177.584 -0.240 0.000 1.229 252 A CA -0.590 51.321 52.037 -0.210 0.000 0.851 252 A CB 0.481 19.470 19.000 -0.018 0.000 1.165 252 A HN 0.565 nan 8.150 nan 0.000 0.513 253 Y N 2.298 122.638 120.300 0.066 0.000 2.897 253 Y HA 0.362 4.912 4.550 -0.000 0.000 0.372 253 Y C 1.433 177.328 175.900 -0.009 0.000 1.034 253 Y CA -0.380 57.699 58.100 -0.036 0.000 1.627 253 Y CB -0.020 38.386 38.460 -0.090 0.000 1.474 253 Y HN 0.733 nan 8.280 nan 0.000 0.517 254 G N -0.098 108.768 108.800 0.111 0.000 2.599 254 G HA2 0.096 4.056 3.960 -0.000 0.000 0.264 254 G HA3 0.096 4.056 3.960 -0.000 0.000 0.264 254 G C 0.759 175.703 174.900 0.073 0.000 1.200 254 G CA -0.328 44.822 45.100 0.084 0.000 0.896 254 G HN 0.249 nan 8.290 nan 0.000 0.536 255 E N -0.130 120.102 120.200 0.054 0.000 2.170 255 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 255 E C 0.656 177.282 176.600 0.043 0.000 0.981 255 E CA 0.591 57.016 56.400 0.043 0.000 0.830 255 E CB 0.124 29.843 29.700 0.032 0.000 0.775 255 E HN 0.405 nan 8.360 nan 0.000 0.470 256 K N 1.463 121.888 120.400 0.041 0.000 2.378 256 K HA 0.155 4.475 4.320 -0.000 0.000 0.288 256 K C -0.302 176.325 176.600 0.044 0.000 1.057 256 K CA -0.181 56.126 56.287 0.032 0.000 0.971 256 K CB 0.597 33.107 32.500 0.017 0.000 0.975 256 K HN -0.119 nan 8.250 nan 0.000 0.475 257 I N 4.133 124.731 120.570 0.047 0.000 2.342 257 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 257 I C 0.138 176.290 176.117 0.059 0.000 1.010 257 I CA -0.260 61.081 61.300 0.069 0.000 1.308 257 I CB 1.154 39.196 38.000 0.069 0.000 1.400 257 I HN 0.343 nan 8.210 nan 0.000 0.488 258 V N 2.844 122.812 119.914 0.090 0.000 3.182 258 V HA 0.914 5.034 4.120 -0.000 0.000 0.308 258 V C 0.414 176.606 176.094 0.163 0.000 1.240 258 V CA -1.036 61.332 62.300 0.113 0.000 1.063 258 V CB 1.318 33.205 31.823 0.106 0.000 1.076 258 V HN 1.190 nan 8.190 nan 0.000 0.446 259 A N 1.328 124.259 122.820 0.185 0.000 2.704 259 A HA -0.238 4.081 4.320 -0.000 0.000 0.299 259 A C 0.856 178.492 177.584 0.087 0.000 1.507 259 A CA 1.598 53.700 52.037 0.110 0.000 0.776 259 A CB -2.551 16.482 19.000 0.055 0.000 1.027 259 A HN 1.734 nan 8.150 nan 0.000 0.475 260 N N -0.909 117.841 118.700 0.084 0.000 2.336 260 N HA 0.105 4.845 4.740 -0.000 0.000 0.189 260 N C -0.001 175.546 175.510 0.063 0.000 1.113 260 N CA 0.225 53.316 53.050 0.068 0.000 0.858 260 N CB 0.450 38.976 38.487 0.065 0.000 0.970 260 N HN 0.449 nan 8.380 nan 0.000 0.471 261 D N 1.316 121.769 120.400 0.087 0.000 2.402 261 D HA 0.354 4.994 4.640 -0.000 0.000 0.252 261 D C -1.225 175.173 176.300 0.163 0.000 1.294 261 D CA -0.365 53.724 54.000 0.148 0.000 0.948 261 D CB 1.155 42.047 40.800 0.154 0.000 1.202 261 D HN 0.140 nan 8.370 nan 0.000 0.561 262 I N 2.158 122.836 120.570 0.180 0.000 2.436 262 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 262 I C -0.141 176.074 176.117 0.164 0.000 1.010 262 I CA -0.580 60.808 61.300 0.148 0.000 1.098 262 I CB 1.986 40.047 38.000 0.102 0.000 1.266 262 I HN 0.232 nan 8.210 nan 0.000 0.434 263 S N 5.871 121.565 115.700 -0.011 0.000 2.546 263 S HA 0.750 5.220 4.470 -0.000 0.000 0.274 263 S C -1.068 173.180 174.600 -0.588 0.000 1.121 263 S CA -0.747 57.181 58.200 -0.453 0.000 0.887 263 S CB 2.461 65.050 63.200 -1.018 0.000 1.094 263 S HN 0.459 nan 8.310 nan 0.000 0.474 264 I N 1.631 121.504 120.570 -1.160 0.000 2.474 264 I HA 0.844 5.014 4.170 -0.000 0.000 0.294 264 I C -1.928 173.611 176.117 -0.964 0.000 1.005 264 I CA -0.712 59.981 61.300 -1.011 0.000 1.113 264 I CB 1.101 38.203 38.000 -1.497 0.000 1.289 264 I HN 0.858 nan 8.210 nan 0.000 0.436 265 W N 6.408 127.527 121.300 -0.301 0.000 2.936 265 W HA 0.605 5.265 4.660 -0.000 0.000 0.338 265 W C -1.045 175.518 176.519 0.074 0.000 1.121 265 W CA -0.674 56.614 57.345 -0.094 0.000 1.209 265 W CB 0.965 30.343 29.460 -0.137 0.000 1.420 265 W HN 0.241 nan 8.180 nan 0.000 0.516 266 L N 4.521 125.998 121.223 0.422 0.000 2.461 266 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 266 L C -0.823 176.167 176.870 0.199 0.000 1.197 266 L CA -1.176 53.869 54.840 0.342 0.000 0.836 266 L CB 0.789 42.965 42.059 0.195 0.000 1.105 266 L HN 0.249 nan 8.230 nan 0.000 0.477 267 P HA 0.047 nan 4.420 nan 0.000 0.245 267 P C 0.379 177.952 177.300 0.456 0.000 1.212 267 P CA 0.606 63.721 63.100 0.025 0.000 0.774 267 P CB 0.577 32.070 31.700 -0.344 0.000 0.999 268 G N -0.874 108.165 108.800 0.398 0.000 2.906 268 G HA2 0.150 4.110 3.960 -0.000 0.000 0.235 268 G HA3 0.150 4.110 3.960 -0.000 0.000 0.235 268 G C -1.546 173.447 174.900 0.155 0.000 3.666 268 G CA -0.290 45.059 45.100 0.416 0.000 0.647 268 G HN 0.261 nan 8.290 nan 0.000 0.417 269 V N 1.641 121.480 119.914 -0.126 0.000 2.686 269 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 269 V C -0.772 175.160 176.094 -0.270 0.000 1.065 269 V CA -1.059 60.920 62.300 -0.535 0.000 0.894 269 V CB 1.829 32.832 31.823 -1.365 0.000 1.004 269 V HN 0.789 nan 8.190 nan 0.000 0.424 270 L N 6.024 127.111 121.223 -0.227 0.000 2.322 270 L HA 0.649 4.989 4.340 -0.000 0.000 0.279 270 L C -0.320 176.537 176.870 -0.023 0.000 1.036 270 L CA 0.084 54.887 54.840 -0.061 0.000 0.807 270 L CB 1.396 43.501 42.059 0.077 0.000 1.226 270 L HN 0.787 nan 8.230 nan 0.000 0.433 271 K N 4.146 124.579 120.400 0.054 0.000 2.413 271 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 271 K C -1.966 174.624 176.600 -0.017 0.000 0.946 271 K CA -0.649 55.654 56.287 0.027 0.000 0.823 271 K CB 1.548 34.169 32.500 0.203 0.000 1.109 271 K HN 0.493 nan 8.250 nan 0.000 0.427 272 V N 4.887 124.732 119.914 -0.115 0.000 2.444 272 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 272 V C -0.570 175.483 176.094 -0.070 0.000 1.022 272 V CA -0.916 61.336 62.300 -0.080 0.000 0.850 272 V CB 1.364 33.080 31.823 -0.179 0.000 0.992 272 V HN 0.864 nan 8.190 nan 0.000 0.426 273 N N 5.929 124.631 118.700 0.002 0.000 2.397 273 N HA 0.490 5.230 4.740 -0.000 0.000 0.291 273 N C -3.226 172.314 175.510 0.050 0.000 1.065 273 N CA -1.359 51.698 53.050 0.011 0.000 0.884 273 N CB 4.003 42.495 38.487 0.008 0.000 1.551 273 N HN 0.362 nan 8.380 nan 0.000 0.487 274 P HA 0.446 nan 4.420 nan 0.000 0.290 274 P C -1.499 175.850 177.300 0.083 0.000 1.275 274 P CA -0.236 62.871 63.100 0.012 0.000 0.841 274 P CB 1.269 32.956 31.700 -0.021 0.000 1.042 275 F N 3.344 123.182 119.950 -0.187 0.000 2.704 275 F HA 0.266 4.793 4.527 -0.000 0.000 0.312 275 F C -2.291 173.338 175.800 -0.285 0.000 1.108 275 F CA -1.589 56.276 58.000 -0.226 0.000 1.005 275 F CB 2.020 40.904 39.000 -0.193 0.000 1.277 275 F HN 0.122 nan 8.300 nan 0.000 0.445 276 P HA 0.066 nan 4.420 nan 0.000 0.249 276 P C -0.731 176.016 177.300 -0.920 0.000 1.229 276 P CA 0.711 62.878 63.100 -1.555 0.000 0.788 276 P CB 0.157 31.212 31.700 -1.074 0.000 1.072 277 N N -0.323 117.960 118.700 -0.695 0.000 2.262 277 N HA 0.327 5.067 4.740 -0.000 0.000 0.295 277 N C -2.276 173.084 175.510 -0.250 0.000 1.161 277 N CA -2.392 50.406 53.050 -0.419 0.000 0.767 277 N CB 1.637 39.832 38.487 -0.486 0.000 1.499 277 N HN -0.389 nan 8.380 nan 0.000 0.476 278 P HA -0.098 nan 4.420 nan 0.000 0.222 278 P C -0.429 176.826 177.300 -0.075 0.000 1.142 278 P CA 1.211 64.268 63.100 -0.071 0.000 0.788 278 P CB 0.086 31.768 31.700 -0.030 0.000 0.767 279 D N -2.991 117.344 120.400 -0.107 0.000 2.462 279 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 279 D C 0.385 176.591 176.300 -0.156 0.000 1.173 279 D CA 0.139 54.078 54.000 -0.102 0.000 0.831 279 D CB -0.174 40.584 40.800 -0.070 0.000 1.001 279 D HN 0.140 nan 8.370 nan 0.000 0.499 280 M N -0.255 119.225 119.600 -0.200 0.000 2.719 280 M HA 0.567 5.047 4.480 -0.000 0.000 0.291 280 M C -0.730 175.470 176.300 -0.167 0.000 1.264 280 M CA -0.728 54.436 55.300 -0.227 0.000 0.811 280 M CB 2.957 35.337 32.600 -0.367 0.000 1.756 280 M HN -0.256 nan 8.290 nan 0.000 0.464 281 M N 0.697 120.199 119.600 -0.163 0.000 2.593 281 M HA 0.461 4.941 4.480 -0.000 0.000 0.290 281 M C -1.307 174.815 176.300 -0.295 0.000 1.244 281 M CA -0.651 54.498 55.300 -0.250 0.000 0.857 281 M CB 2.851 35.220 32.600 -0.384 0.000 1.738 281 M HN 0.594 nan 8.290 nan 0.000 0.461 282 Q N 1.478 121.058 119.800 -0.367 0.000 2.337 282 Q HA 0.649 4.989 4.340 -0.000 0.000 0.270 282 Q C -2.135 173.636 176.000 -0.382 0.000 1.043 282 Q CA -0.423 55.265 55.803 -0.191 0.000 0.794 282 Q CB 1.758 30.534 28.738 0.063 0.000 1.281 282 Q HN 0.598 nan 8.270 nan 0.000 0.446 283 F N 2.594 122.654 119.950 0.183 0.000 2.507 283 F HA 0.362 4.889 4.527 -0.000 0.000 0.328 283 F C -0.397 175.458 175.800 0.091 0.000 1.136 283 F CA -0.650 57.385 58.000 0.059 0.000 0.930 283 F CB 1.700 40.806 39.000 0.177 0.000 1.166 283 F HN 0.453 nan 8.300 nan 0.000 0.436 284 E N 2.611 122.839 120.200 0.048 0.000 2.292 284 E HA 0.377 4.727 4.350 -0.000 0.000 0.272 284 E C -1.784 174.674 176.600 -0.236 0.000 0.881 284 E CA -0.918 55.546 56.400 0.106 0.000 0.754 284 E CB 2.125 31.914 29.700 0.148 0.000 1.201 284 E HN 0.508 nan 8.360 nan 0.000 0.425 285 W N 2.161 123.391 121.300 -0.117 0.000 2.516 285 W HA 0.343 5.002 4.660 -0.000 0.000 0.343 285 W C -0.931 175.476 176.519 -0.187 0.000 1.094 285 W CA -0.898 56.348 57.345 -0.165 0.000 1.250 285 W CB 1.669 31.146 29.460 0.028 0.000 1.308 285 W HN 0.609 nan 8.180 nan 0.000 0.588 286 Y N 0.992 121.644 120.300 0.586 0.000 2.749 286 Y HA 0.284 4.834 4.550 -0.000 0.000 0.343 286 Y C 0.153 176.349 175.900 0.493 0.000 1.015 286 Y CA -0.833 57.586 58.100 0.531 0.000 1.270 286 Y CB 0.181 38.808 38.460 0.278 0.000 1.097 286 Y HN -0.138 nan 8.280 nan 0.000 0.571 287 V N 4.641 124.892 119.914 0.561 0.000 2.432 287 V HA 0.259 4.379 4.120 -0.000 0.000 0.271 287 V C -2.215 173.962 176.094 0.139 0.000 1.046 287 V CA -2.234 60.239 62.300 0.287 0.000 0.945 287 V CB 1.029 33.014 31.823 0.270 0.000 0.992 287 V HN 0.407 nan 8.190 nan 0.000 0.471 288 P HA 0.256 nan 4.420 nan 0.000 0.271 288 P C 0.472 177.659 177.300 -0.188 0.000 1.233 288 P CA 0.281 63.243 63.100 -0.230 0.000 0.764 288 P CB 0.726 32.040 31.700 -0.643 0.000 0.825 289 I N 1.810 122.319 120.570 -0.101 0.000 2.947 289 I HA 0.075 4.245 4.170 -0.000 0.000 0.263 289 I C 0.593 176.651 176.117 -0.099 0.000 1.130 289 I CA 0.923 62.132 61.300 -0.152 0.000 1.448 289 I CB 0.166 38.008 38.000 -0.263 0.000 1.222 289 I HN 0.407 nan 8.210 nan 0.000 0.453 290 D N -1.248 119.124 120.400 -0.047 0.000 2.768 290 D HA -0.015 4.625 4.640 -0.000 0.000 0.327 290 D C 0.204 176.527 176.300 0.039 0.000 1.302 290 D CA -0.538 53.452 54.000 -0.016 0.000 0.897 290 D CB 0.143 40.935 40.800 -0.014 0.000 1.420 290 D HN 0.137 nan 8.370 nan 0.000 0.494 291 E N -0.595 119.634 120.200 0.048 0.000 2.333 291 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 291 E C 0.169 176.824 176.600 0.091 0.000 1.007 291 E CA 0.836 57.286 56.400 0.084 0.000 0.845 291 E CB -0.404 29.335 29.700 0.065 0.000 0.766 291 E HN 0.329 nan 8.360 nan 0.000 0.507 292 N N 0.651 119.394 118.700 0.072 0.000 2.184 292 N HA 0.032 4.771 4.740 -0.000 0.000 0.206 292 N C -0.038 175.526 175.510 0.090 0.000 1.151 292 N CA 0.896 53.989 53.050 0.072 0.000 0.878 292 N CB 1.442 39.957 38.487 0.046 0.000 1.014 292 N HN 0.315 nan 8.380 nan 0.000 0.512 293 T N -1.241 113.371 114.554 0.098 0.000 2.868 293 T HA 0.442 4.792 4.350 -0.000 0.000 0.306 293 T C -1.086 173.704 174.700 0.149 0.000 1.224 293 T CA -0.748 61.404 62.100 0.087 0.000 1.012 293 T CB 2.740 71.588 68.868 -0.035 0.000 1.221 293 T HN 0.216 nan 8.240 nan 0.000 0.499 294 H N -0.088 118.999 119.070 0.028 0.000 3.008 294 H HA 0.469 5.025 4.556 -0.000 0.000 0.354 294 H C -2.074 173.310 175.328 0.093 0.000 1.252 294 H CA -0.931 55.165 56.048 0.080 0.000 1.117 294 H CB 0.686 30.602 29.762 0.257 0.000 1.857 294 H HN 0.621 nan 8.280 nan 0.000 0.547 295 Y N 1.229 121.669 120.300 0.234 0.000 2.316 295 Y HA 0.137 4.687 4.550 -0.000 0.000 0.331 295 Y C -0.236 175.929 175.900 0.443 0.000 1.083 295 Y CA -0.362 57.868 58.100 0.217 0.000 1.206 295 Y CB 0.545 39.117 38.460 0.185 0.000 1.195 295 Y HN 0.507 nan 8.280 nan 0.000 0.497 296 Y N 6.059 126.597 120.300 0.397 0.000 2.700 296 Y HA 0.270 4.820 4.550 -0.000 0.000 0.333 296 Y C -1.479 174.652 175.900 0.384 0.000 1.036 296 Y CA -2.292 56.070 58.100 0.437 0.000 1.287 296 Y CB -0.487 38.177 38.460 0.340 0.000 1.132 296 Y HN 0.514 nan 8.280 nan 0.000 0.510 297 F N 6.006 126.106 119.950 0.250 0.000 2.377 297 F HA 0.373 4.900 4.527 -0.000 0.000 0.360 297 F C -0.150 175.712 175.800 0.103 0.000 1.147 297 F CA -0.258 57.789 58.000 0.078 0.000 1.170 297 F CB 0.283 39.271 39.000 -0.021 0.000 1.339 297 F HN 0.437 nan 8.300 nan 0.000 0.552 298 Q N 3.515 123.206 119.800 -0.182 0.000 2.241 298 Q HA 0.484 4.824 4.340 -0.000 0.000 0.254 298 Q C -0.277 175.815 176.000 0.154 0.000 0.917 298 Q CA -0.693 55.089 55.803 -0.035 0.000 0.919 298 Q CB 1.825 30.448 28.738 -0.192 0.000 1.237 298 Q HN 0.652 nan 8.270 nan 0.000 0.434 299 T N -0.442 114.331 114.554 0.364 0.000 2.909 299 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 299 T C -0.841 174.126 174.700 0.444 0.000 1.073 299 T CA -0.839 61.532 62.100 0.452 0.000 0.999 299 T CB 0.868 70.173 68.868 0.730 0.000 1.098 299 T HN 0.414 nan 8.240 nan 0.000 0.477 300 L N 1.913 123.359 121.223 0.371 0.000 2.356 300 L HA 0.768 5.108 4.340 -0.000 0.000 0.277 300 L C 0.493 177.577 176.870 0.357 0.000 0.996 300 L CA -0.957 54.082 54.840 0.332 0.000 0.822 300 L CB 2.075 44.360 42.059 0.376 0.000 1.256 300 L HN 1.052 nan 8.230 nan 0.000 0.413 301 G N 2.029 111.004 108.800 0.292 0.000 2.448 301 G HA2 0.661 4.620 3.960 -0.000 0.000 0.324 301 G HA3 0.661 4.620 3.960 -0.000 0.000 0.324 301 G C -1.488 173.375 174.900 -0.062 0.000 1.203 301 G CA -0.402 44.833 45.100 0.224 0.000 0.954 301 G HN 0.505 nan 8.290 nan 0.000 0.480 302 K N 2.108 122.330 120.400 -0.297 0.000 2.565 302 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 302 K C -2.984 173.407 176.600 -0.348 0.000 0.956 302 K CA -1.452 54.558 56.287 -0.462 0.000 0.809 302 K CB 2.931 34.847 32.500 -0.974 0.000 1.267 302 K HN 0.200 nan 8.250 nan 0.000 0.438 303 P HA 0.036 nan 4.420 nan 0.000 0.264 303 P C -1.074 176.144 177.300 -0.136 0.000 1.193 303 P CA -0.255 62.766 63.100 -0.132 0.000 0.763 303 P CB 0.449 32.098 31.700 -0.086 0.000 0.810 304 C N 3.183 122.425 119.300 -0.097 0.000 2.551 304 C HA 0.538 4.998 4.460 -0.000 0.000 0.332 304 C C 1.362 176.328 174.990 -0.039 0.000 1.139 304 C CA -0.123 58.858 59.018 -0.062 0.000 1.328 304 C CB 1.139 28.854 27.740 -0.042 0.000 1.903 304 C HN 0.631 nan 8.230 nan 0.000 0.459 305 A N 2.978 125.782 122.820 -0.027 0.000 2.095 305 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 305 A C 0.567 178.143 177.584 -0.014 0.000 1.162 305 A CA 0.767 52.791 52.037 -0.022 0.000 0.753 305 A CB -0.166 18.823 19.000 -0.019 0.000 0.840 305 A HN 0.998 nan 8.150 nan 0.000 0.468 306 N N -2.445 116.251 118.700 -0.007 0.000 2.647 306 N HA 0.377 5.117 4.740 -0.000 0.000 0.266 306 N C -0.767 174.747 175.510 0.006 0.000 1.373 306 N CA -0.386 52.663 53.050 -0.002 0.000 0.807 306 N CB 0.348 38.835 38.487 0.000 0.000 1.513 306 N HN -0.172 nan 8.380 nan 0.000 0.505 307 D N -0.197 120.207 120.400 0.007 0.000 2.221 307 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 307 D C 0.847 177.159 176.300 0.021 0.000 0.982 307 D CA 1.425 55.432 54.000 0.012 0.000 0.857 307 D CB 0.088 40.892 40.800 0.007 0.000 0.934 307 D HN 0.667 nan 8.370 nan 0.000 0.475 308 E N 0.503 120.714 120.200 0.019 0.000 2.072 308 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 308 E C 1.934 178.558 176.600 0.040 0.000 0.985 308 E CA 0.808 57.224 56.400 0.025 0.000 0.801 308 E CB -0.082 29.630 29.700 0.019 0.000 0.750 308 E HN 0.433 nan 8.360 nan 0.000 0.452 309 E N 0.764 120.987 120.200 0.038 0.000 2.072 309 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 309 E C 2.173 178.830 176.600 0.095 0.000 0.985 309 E CA 0.627 57.059 56.400 0.054 0.000 0.801 309 E CB -0.064 29.651 29.700 0.025 0.000 0.750 309 E HN 0.174 nan 8.360 nan 0.000 0.452 310 R N 0.940 121.488 120.500 0.080 0.000 2.096 310 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 310 R C 2.307 178.679 176.300 0.121 0.000 1.127 310 R CA 1.245 57.416 56.100 0.118 0.000 0.968 310 R CB -0.212 30.127 30.300 0.065 0.000 0.861 310 R HN -0.079 nan 8.270 nan 0.000 0.440 311 K N 1.603 122.048 120.400 0.076 0.000 2.057 311 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 311 K C 1.882 178.525 176.600 0.072 0.000 1.050 311 K CA 1.592 57.912 56.287 0.055 0.000 0.935 311 K CB -0.035 32.486 32.500 0.036 0.000 0.715 311 K HN -0.029 nan 8.250 nan 0.000 0.439 312 K N -1.127 119.331 120.400 0.098 0.000 2.062 312 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 312 K C 2.116 178.823 176.600 0.179 0.000 1.051 312 K CA 1.142 57.495 56.287 0.111 0.000 0.941 312 K CB -0.353 32.210 32.500 0.104 0.000 0.719 312 K HN 0.187 nan 8.250 nan 0.000 0.440 313 Y N 2.290 122.641 120.300 0.084 0.000 2.128 313 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 313 Y C 2.182 178.182 175.900 0.168 0.000 1.154 313 Y CA 1.794 59.974 58.100 0.133 0.000 1.149 313 Y CB -0.372 38.139 38.460 0.084 0.000 0.976 313 Y HN 0.163 nan 8.280 nan 0.000 0.505 314 E N 0.371 120.546 120.200 -0.041 0.000 2.085 314 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 314 E C 1.995 178.592 176.600 -0.006 0.000 0.994 314 E CA 1.925 58.252 56.400 -0.122 0.000 0.801 314 E CB -0.125 29.541 29.700 -0.056 0.000 0.743 314 E HN 0.732 nan 8.360 nan 0.000 0.453 315 Q N -0.142 119.672 119.800 0.024 0.000 2.079 315 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 315 Q C 2.137 178.140 176.000 0.004 0.000 0.974 315 Q CA 1.365 57.178 55.803 0.017 0.000 0.840 315 Q CB -0.042 28.706 28.738 0.018 0.000 0.898 315 Q HN 0.376 nan 8.270 nan 0.000 0.430 316 E N 0.177 120.405 120.200 0.048 0.000 2.107 316 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 316 E C 1.679 178.263 176.600 -0.027 0.000 0.982 316 E CA 0.685 57.084 56.400 -0.002 0.000 0.809 316 E CB -0.146 29.661 29.700 0.177 0.000 0.756 316 E HN 0.240 nan 8.360 nan 0.000 0.459 317 F N 2.534 122.459 119.950 -0.041 0.000 2.095 317 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 317 F C 2.149 177.909 175.800 -0.066 0.000 1.104 317 F CA 1.465 59.453 58.000 -0.020 0.000 1.232 317 F CB 0.122 38.935 39.000 -0.311 0.000 0.987 317 F HN -0.139 nan 8.300 nan 0.000 0.475 318 E N 0.154 120.318 120.200 -0.060 0.000 2.072 318 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 318 E C 2.460 178.946 176.600 -0.190 0.000 0.985 318 E CA 1.557 57.871 56.400 -0.144 0.000 0.801 318 E CB -0.709 28.979 29.700 -0.021 0.000 0.750 318 E HN 0.548 nan 8.360 nan 0.000 0.452 319 S N -0.378 115.220 115.700 -0.170 0.000 2.446 319 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 319 S C 1.816 176.265 174.600 -0.253 0.000 1.016 319 S CA 0.827 58.920 58.200 -0.180 0.000 0.943 319 S CB 0.514 63.627 63.200 -0.146 0.000 0.786 319 S HN 0.085 nan 8.310 nan 0.000 0.508 320 K N -0.153 120.026 120.400 -0.369 0.000 2.469 320 K HA 0.225 4.545 4.320 -0.000 0.000 0.228 320 K C 1.525 177.872 176.600 -0.421 0.000 1.266 320 K CA 0.045 56.029 56.287 -0.506 0.000 0.775 320 K CB -0.579 31.402 32.500 -0.865 0.000 1.582 320 K HN 0.331 nan 8.250 nan 0.000 0.415 321 W N 2.629 123.831 121.300 -0.162 0.000 2.304 321 W HA -0.221 4.439 4.660 -0.000 0.000 0.315 321 W C 2.300 178.639 176.519 -0.299 0.000 1.233 321 W CA 1.365 58.607 57.345 -0.171 0.000 1.261 321 W CB -0.110 29.326 29.460 -0.039 0.000 1.150 321 W HN 0.290 nan 8.180 nan 0.000 0.494 322 K N 0.398 120.540 120.400 -0.431 0.000 2.002 322 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 322 K C -0.471 176.015 176.600 -0.190 0.000 1.048 322 K CA 1.843 57.815 56.287 -0.525 0.000 0.930 322 K CB -1.324 30.639 32.500 -0.895 0.000 0.714 322 K HN 0.008 nan 8.250 nan 0.000 0.438 323 P HA -0.127 nan 4.420 nan 0.000 0.221 323 P C 1.527 178.823 177.300 -0.006 0.000 1.155 323 P CA 1.290 64.347 63.100 -0.072 0.000 0.812 323 P CB -0.008 31.636 31.700 -0.093 0.000 0.801 324 M N -1.158 118.434 119.600 -0.014 0.000 2.287 324 M HA 0.083 4.563 4.480 -0.000 0.000 0.266 324 M C 1.822 178.213 176.300 0.152 0.000 1.079 324 M CA 1.430 56.757 55.300 0.045 0.000 1.146 324 M CB -0.050 32.536 32.600 -0.024 0.000 1.374 324 M HN -0.107 nan 8.290 nan 0.000 0.435 325 A N 0.181 123.114 122.820 0.188 0.000 1.997 325 A HA 0.155 4.475 4.320 -0.000 0.000 0.214 325 A C 1.752 179.528 177.584 0.320 0.000 1.458 325 A CA 0.044 52.239 52.037 0.263 0.000 0.692 325 A CB -0.822 18.309 19.000 0.218 0.000 1.145 325 A HN 0.416 nan 8.150 nan 0.000 0.515 326 L N -0.118 121.247 121.223 0.238 0.000 2.081 326 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 326 L C 2.417 179.428 176.870 0.235 0.000 1.080 326 L CA 1.961 56.938 54.840 0.229 0.000 0.754 326 L CB -0.515 41.622 42.059 0.130 0.000 0.893 326 L HN 0.565 nan 8.230 nan 0.000 0.433 327 E N -0.979 119.330 120.200 0.182 0.000 2.134 327 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 327 E C 2.207 178.930 176.600 0.204 0.000 0.937 327 E CA 0.611 57.117 56.400 0.177 0.000 0.874 327 E CB -0.312 29.450 29.700 0.103 0.000 0.853 327 E HN 0.381 nan 8.360 nan 0.000 0.471 328 G N 0.774 109.686 108.800 0.186 0.000 2.462 328 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 328 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 328 G C 1.223 176.290 174.900 0.279 0.000 1.121 328 G CA 0.636 45.854 45.100 0.197 0.000 0.758 328 G HN 0.137 nan 8.290 nan 0.000 0.559 329 F N 0.793 120.848 119.950 0.176 0.000 2.315 329 F HA 0.246 4.773 4.527 -0.000 0.000 0.284 329 F C 2.261 178.203 175.800 0.237 0.000 1.049 329 F CA 0.711 58.821 58.000 0.184 0.000 1.323 329 F CB -0.064 39.047 39.000 0.185 0.000 1.113 329 F HN 0.100 nan 8.300 nan 0.000 0.544 330 N N 0.272 119.219 118.700 0.412 0.000 2.512 330 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 330 N C 1.113 176.799 175.510 0.293 0.000 1.073 330 N CA 0.484 53.765 53.050 0.384 0.000 0.911 330 N CB -0.144 38.677 38.487 0.556 0.000 0.964 330 N HN 0.179 nan 8.380 nan 0.000 0.447 331 N N 1.274 120.129 118.700 0.258 0.000 2.149 331 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 331 N C 0.860 176.472 175.510 0.170 0.000 1.019 331 N CA 1.007 54.198 53.050 0.236 0.000 0.857 331 N CB -0.188 38.439 38.487 0.233 0.000 0.997 331 N HN 0.266 nan 8.380 nan 0.000 0.426 332 D N 0.701 121.149 120.400 0.079 0.000 2.219 332 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 332 D C 0.983 176.885 176.300 -0.663 0.000 0.970 332 D CA 0.701 54.545 54.000 -0.260 0.000 0.851 332 D CB -0.122 40.551 40.800 -0.212 0.000 0.943 332 D HN 0.298 nan 8.370 nan 0.000 0.488 333 D N 0.464 120.707 120.400 -0.261 0.000 2.178 333 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 333 D C 2.305 178.432 176.300 -0.288 0.000 0.974 333 D CA 0.283 54.122 54.000 -0.268 0.000 0.841 333 D CB 0.120 40.888 40.800 -0.053 0.000 0.953 333 D HN 0.312 nan 8.370 nan 0.000 0.478 334 I N 1.340 121.817 120.570 -0.154 0.000 2.142 334 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 334 I C 2.698 178.823 176.117 0.013 0.000 1.078 334 I CA 0.927 62.206 61.300 -0.036 0.000 1.343 334 I CB -0.425 37.644 38.000 0.114 0.000 1.046 334 I HN 0.227 nan 8.210 nan 0.000 0.405 335 W N 1.520 122.822 121.300 0.002 0.000 2.595 335 W HA 0.137 4.797 4.660 -0.000 0.000 0.257 335 W C 2.174 178.677 176.519 -0.025 0.000 1.267 335 W CA 0.649 57.990 57.345 -0.006 0.000 1.300 335 W CB -0.937 28.521 29.460 -0.004 0.000 1.120 335 W HN 0.047 nan 8.180 nan 0.000 0.618 336 A N 2.225 124.745 122.820 -0.499 0.000 1.898 336 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 336 A C 2.234 179.701 177.584 -0.195 0.000 1.181 336 A CA 1.659 53.422 52.037 -0.456 0.000 0.620 336 A CB -0.775 17.843 19.000 -0.635 0.000 0.819 336 A HN 0.282 nan 8.150 nan 0.000 0.442 337 R N -0.120 120.268 120.500 -0.188 0.000 2.073 337 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 337 R C 2.087 178.363 176.300 -0.040 0.000 1.134 337 R CA 1.660 57.677 56.100 -0.139 0.000 0.952 337 R CB -0.397 29.833 30.300 -0.117 0.000 0.850 337 R HN 0.667 nan 8.270 nan 0.000 0.433 338 E N 0.543 120.761 120.200 0.030 0.000 2.153 338 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 338 E C 1.940 178.589 176.600 0.082 0.000 0.988 338 E CA 1.074 57.520 56.400 0.076 0.000 0.811 338 E CB -0.097 29.677 29.700 0.122 0.000 0.746 338 E HN 0.384 nan 8.360 nan 0.000 0.466 339 A N 0.620 123.499 122.820 0.098 0.000 2.121 339 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 339 A C 1.982 179.607 177.584 0.069 0.000 1.154 339 A CA 0.944 53.043 52.037 0.103 0.000 0.679 339 A CB -0.237 18.854 19.000 0.153 0.000 0.795 339 A HN 0.152 nan 8.150 nan 0.000 0.458 340 M N -0.979 118.651 119.600 0.049 0.000 2.509 340 M HA 0.006 4.486 4.480 -0.000 0.000 0.250 340 M C 1.678 178.079 176.300 0.169 0.000 1.132 340 M CA 0.185 55.551 55.300 0.111 0.000 1.080 340 M CB 0.107 32.717 32.600 0.016 0.000 1.408 340 M HN 0.227 nan 8.290 nan 0.000 0.484 341 V N 0.967 120.933 119.914 0.087 0.000 2.252 341 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 341 V C 1.779 177.934 176.094 0.101 0.000 1.056 341 V CA 2.135 64.483 62.300 0.080 0.000 1.022 341 V CB -0.663 31.195 31.823 0.058 0.000 0.641 341 V HN 0.426 nan 8.190 nan 0.000 0.445 342 D N -0.626 119.831 120.400 0.096 0.000 2.104 342 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 342 D C 1.892 178.245 176.300 0.088 0.000 0.994 342 D CA 1.446 55.494 54.000 0.080 0.000 0.830 342 D CB -0.429 40.415 40.800 0.074 0.000 0.959 342 D HN 0.438 nan 8.370 nan 0.000 0.452 343 F N -0.072 119.829 119.950 -0.082 0.000 2.216 343 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 343 F C 1.620 177.158 175.800 -0.436 0.000 1.085 343 F CA 1.105 58.955 58.000 -0.249 0.000 1.326 343 F CB -0.236 38.574 39.000 -0.316 0.000 1.027 343 F HN -0.009 nan 8.300 nan 0.000 0.497 344 Y N -1.203 118.956 120.300 -0.236 0.000 2.462 344 Y HA 0.340 4.890 4.550 -0.000 0.000 0.261 344 Y C 2.157 177.914 175.900 -0.237 0.000 1.146 344 Y CA 0.321 58.158 58.100 -0.438 0.000 1.283 344 Y CB -0.654 37.482 38.460 -0.541 0.000 1.090 344 Y HN 0.052 nan 8.280 nan 0.000 0.526 345 A N 0.722 123.531 122.820 -0.018 0.000 1.908 345 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 345 A C 1.582 179.163 177.584 -0.005 0.000 1.181 345 A CA 2.177 54.219 52.037 0.008 0.000 0.627 345 A CB -0.641 18.366 19.000 0.011 0.000 0.818 345 A HN 0.492 nan 8.150 nan 0.000 0.445 346 D N -1.961 118.403 120.400 -0.060 0.000 2.325 346 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 346 D C -0.188 176.096 176.300 -0.026 0.000 1.122 346 D CA 0.527 54.501 54.000 -0.045 0.000 0.850 346 D CB -0.287 40.471 40.800 -0.071 0.000 0.921 346 D HN 0.365 nan 8.370 nan 0.000 0.513 347 D N -0.142 120.263 120.400 0.009 0.000 2.978 347 D HA -0.201 4.439 4.640 -0.000 0.000 0.205 347 D C 0.923 177.274 176.300 0.086 0.000 1.093 347 D CA 0.976 55.073 54.000 0.161 0.000 1.006 347 D CB -0.960 39.949 40.800 0.183 0.000 1.116 347 D HN 0.435 nan 8.370 nan 0.000 0.419 348 K N -0.114 120.184 120.400 -0.169 0.000 2.379 348 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 348 K C 2.142 178.406 176.600 -0.560 0.000 1.031 348 K CA 0.679 56.816 56.287 -0.251 0.000 1.037 348 K CB 0.120 32.474 32.500 -0.242 0.000 0.824 348 K HN 0.199 nan 8.250 nan 0.000 0.516 349 G N 0.540 108.718 108.800 -1.035 0.000 2.448 349 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 349 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 349 G C 0.858 175.254 174.900 -0.840 0.000 1.127 349 G CA 0.303 44.344 45.100 -1.765 0.000 0.766 349 G HN 0.361 nan 8.290 nan 0.000 0.552 350 W N 0.188 121.404 121.300 -0.141 0.000 2.421 350 W HA 0.048 4.708 4.660 -0.000 0.000 0.270 350 W C 2.451 179.070 176.519 0.167 0.000 1.233 350 W CA 1.017 58.471 57.345 0.181 0.000 1.226 350 W CB -0.067 29.526 29.460 0.222 0.000 1.121 350 W HN 0.157 nan 8.180 nan 0.000 0.579 351 V N -4.125 115.906 119.914 0.195 0.000 3.570 351 V HA 0.207 4.327 4.120 -0.000 0.000 0.257 351 V C 1.014 177.153 176.094 0.075 0.000 1.272 351 V CA 0.926 63.316 62.300 0.149 0.000 1.079 351 V CB -0.461 31.419 31.823 0.096 0.000 0.829 351 V HN 0.119 nan 8.190 nan 0.000 0.454 352 N N 1.516 120.198 118.700 -0.031 0.000 2.373 352 N HA 0.068 4.808 4.740 -0.000 0.000 0.181 352 N C 0.512 176.168 175.510 0.244 0.000 1.082 352 N CA 0.171 53.250 53.050 0.049 0.000 0.885 352 N CB 0.198 38.652 38.487 -0.055 0.000 0.977 352 N HN 0.802 nan 8.380 nan 0.000 0.462 353 E N 1.420 121.774 120.200 0.257 0.000 2.422 353 E HA 0.114 4.464 4.350 -0.000 0.000 0.260 353 E C -0.468 176.244 176.600 0.185 0.000 1.108 353 E CA 0.281 56.862 56.400 0.301 0.000 0.943 353 E CB 0.973 30.856 29.700 0.304 0.000 0.961 353 E HN 0.124 nan 8.360 nan 0.000 0.443 354 I N 2.873 123.511 120.570 0.113 0.000 2.466 354 I HA 0.189 4.359 4.170 -0.000 0.000 0.279 354 I C -0.330 175.846 176.117 0.098 0.000 1.033 354 I CA -0.632 60.723 61.300 0.091 0.000 1.123 354 I CB 0.657 38.676 38.000 0.031 0.000 1.237 354 I HN 0.395 nan 8.210 nan 0.000 0.460 355 L N 5.732 127.062 121.223 0.179 0.000 2.456 355 L HA 0.506 4.846 4.340 -0.000 0.000 0.257 355 L C -0.118 176.972 176.870 0.366 0.000 1.162 355 L CA -0.466 54.532 54.840 0.264 0.000 0.808 355 L CB 0.609 42.830 42.059 0.269 0.000 1.136 355 L HN 0.441 nan 8.230 nan 0.000 0.466 356 F N -1.246 118.729 119.950 0.040 0.000 2.814 356 F HA 0.534 5.061 4.527 -0.000 0.000 0.353 356 F C 1.023 176.841 175.800 0.029 0.000 1.177 356 F CA -1.606 56.412 58.000 0.031 0.000 1.036 356 F CB 0.026 39.034 39.000 0.013 0.000 1.455 356 F HN 0.324 nan 8.300 nan 0.000 0.520 357 E N 0.946 120.941 120.200 -0.342 0.000 2.068 357 E HA -0.207 4.142 4.350 -0.000 0.000 0.207 357 E C 2.149 178.480 176.600 -0.447 0.000 1.032 357 E CA 3.361 59.547 56.400 -0.355 0.000 0.839 357 E CB -0.708 28.834 29.700 -0.262 0.000 0.758 357 E HN 0.662 nan 8.360 nan 0.000 0.457 358 S N 0.613 115.852 115.700 -0.768 0.000 2.465 358 S HA -0.167 4.303 4.470 -0.000 0.000 0.241 358 S C 1.150 175.574 174.600 -0.294 0.000 1.000 358 S CA 1.220 59.138 58.200 -0.470 0.000 0.964 358 S CB -0.206 62.744 63.200 -0.417 0.000 0.763 358 S HN 0.122 nan 8.310 nan 0.000 0.512 359 D N 1.471 121.732 120.400 -0.231 0.000 2.378 359 D HA -0.012 4.628 4.640 -0.000 0.000 0.227 359 D C 1.732 178.016 176.300 -0.027 0.000 1.012 359 D CA 0.729 54.712 54.000 -0.030 0.000 0.905 359 D CB -0.236 40.643 40.800 0.132 0.000 0.895 359 D HN 0.562 nan 8.370 nan 0.000 0.532 360 E N 1.580 121.742 120.200 -0.063 0.000 2.160 360 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 360 E C 1.862 178.458 176.600 -0.007 0.000 0.991 360 E CA 1.384 57.774 56.400 -0.016 0.000 0.810 360 E CB -0.246 29.433 29.700 -0.036 0.000 0.742 360 E HN 0.174 nan 8.360 nan 0.000 0.466 361 A N 0.485 123.254 122.820 -0.085 0.000 1.877 361 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 361 A C 2.420 180.089 177.584 0.141 0.000 1.186 361 A CA 1.597 53.579 52.037 -0.091 0.000 0.620 361 A CB -0.697 17.972 19.000 -0.551 0.000 0.822 361 A HN 0.363 nan 8.150 nan 0.000 0.443 362 I N -0.509 120.098 120.570 0.061 0.000 2.252 362 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 362 I C 2.319 178.451 176.117 0.025 0.000 1.102 362 I CA 0.985 62.367 61.300 0.138 0.000 1.385 362 I CB -0.256 37.776 38.000 0.053 0.000 1.064 362 I HN 0.149 nan 8.210 nan 0.000 0.414 363 V N 1.052 120.946 119.914 -0.033 0.000 2.343 363 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 363 V C 2.715 178.781 176.094 -0.047 0.000 1.051 363 V CA 1.958 64.194 62.300 -0.107 0.000 1.036 363 V CB -0.957 30.942 31.823 0.126 0.000 0.654 363 V HN 0.494 nan 8.190 nan 0.000 0.451 364 A N 0.041 122.897 122.820 0.060 0.000 1.933 364 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 364 A C 2.165 179.768 177.584 0.032 0.000 1.175 364 A CA 1.900 53.984 52.037 0.078 0.000 0.628 364 A CB -0.791 18.287 19.000 0.129 0.000 0.814 364 A HN 0.826 nan 8.150 nan 0.000 0.444 365 W N 1.110 122.339 121.300 -0.119 0.000 2.381 365 W HA -0.153 4.507 4.660 -0.000 0.000 0.301 365 W C 1.922 178.201 176.519 -0.401 0.000 1.205 365 W CA 1.450 58.646 57.345 -0.248 0.000 1.285 365 W CB -0.329 28.977 29.460 -0.256 0.000 1.133 365 W HN 0.301 nan 8.180 nan 0.000 0.521 366 R N 0.778 120.716 120.500 -0.937 0.000 2.120 366 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 366 R C 2.262 178.104 176.300 -0.764 0.000 1.123 366 R CA 1.675 56.915 56.100 -1.433 0.000 0.975 366 R CB -0.627 28.758 30.300 -1.526 0.000 0.866 366 R HN 0.244 nan 8.270 nan 0.000 0.446 367 K N 1.279 121.465 120.400 -0.357 0.000 2.031 367 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 367 K C 2.198 178.707 176.600 -0.153 0.000 1.049 367 K CA 0.719 56.970 56.287 -0.059 0.000 0.939 367 K CB -0.076 32.470 32.500 0.076 0.000 0.717 367 K HN 0.063 nan 8.250 nan 0.000 0.438 368 L N 0.825 121.935 121.223 -0.188 0.000 2.046 368 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 368 L C 2.287 179.032 176.870 -0.209 0.000 1.077 368 L CA 1.883 56.669 54.840 -0.089 0.000 0.747 368 L CB -0.402 41.634 42.059 -0.039 0.000 0.896 368 L HN 0.243 nan 8.230 nan 0.000 0.432 369 A N -1.161 121.325 122.820 -0.556 0.000 1.902 369 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 369 A C 2.384 179.777 177.584 -0.319 0.000 1.181 369 A CA 2.014 53.705 52.037 -0.577 0.000 0.623 369 A CB -0.900 17.477 19.000 -1.037 0.000 0.818 369 A HN 0.535 nan 8.150 nan 0.000 0.443 370 S N -0.263 115.306 115.700 -0.218 0.000 2.382 370 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 370 S C 1.774 176.289 174.600 -0.140 0.000 1.027 370 S CA 1.578 59.739 58.200 -0.066 0.000 0.991 370 S CB -0.241 62.969 63.200 0.017 0.000 0.823 370 S HN 0.748 nan 8.310 nan 0.000 0.469 371 E N -0.314 119.756 120.200 -0.218 0.000 2.250 371 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 371 E C 0.926 177.220 176.600 -0.510 0.000 0.986 371 E CA 0.626 56.813 56.400 -0.355 0.000 0.849 371 E CB 0.043 29.479 29.700 -0.440 0.000 0.797 371 E HN 0.542 nan 8.360 nan 0.000 0.482 372 H N 0.551 119.542 119.070 -0.132 0.000 2.672 372 H HA 0.108 4.664 4.556 -0.000 0.000 0.277 372 H C 0.033 175.283 175.328 -0.130 0.000 1.074 372 H CA -0.199 55.790 56.048 -0.097 0.000 1.173 372 H CB -0.017 29.717 29.762 -0.046 0.000 1.558 372 H HN 0.190 nan 8.280 nan 0.000 0.539 373 N N 0.838 119.389 118.700 -0.248 0.000 2.415 373 N HA -0.070 4.670 4.740 -0.000 0.000 0.248 373 N C 0.640 176.103 175.510 -0.079 0.000 1.271 373 N CA 0.006 52.816 53.050 -0.400 0.000 0.913 373 N CB 0.857 38.457 38.487 -1.479 0.000 1.129 373 N HN -0.143 nan 8.380 nan 0.000 0.444 374 Q N -0.044 119.818 119.800 0.103 0.000 2.222 374 Q HA 0.283 4.623 4.340 -0.000 0.000 0.206 374 Q C -0.094 175.906 176.000 -0.001 0.000 0.877 374 Q CA 0.103 55.869 55.803 -0.062 0.000 0.958 374 Q CB 0.163 28.697 28.738 -0.339 0.000 1.075 374 Q HN 0.861 nan 8.270 nan 0.000 0.483 375 G N 0.516 109.360 108.800 0.073 0.000 2.307 375 G HA2 0.061 4.020 3.960 -0.000 0.000 0.348 375 G HA3 0.061 4.020 3.960 -0.000 0.000 0.348 375 G C -1.289 173.758 174.900 0.245 0.000 1.603 375 G CA -1.064 44.106 45.100 0.116 0.000 0.961 375 G HN 0.103 nan 8.290 nan 0.000 0.686 376 I N 1.509 122.209 120.570 0.217 0.000 2.312 376 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 376 I C 0.614 176.806 176.117 0.125 0.000 1.008 376 I CA -0.716 60.726 61.300 0.238 0.000 1.226 376 I CB 1.667 39.796 38.000 0.214 0.000 1.371 376 I HN 0.590 nan 8.210 nan 0.000 0.468 377 Q N 5.710 125.529 119.800 0.032 0.000 2.311 377 Q HA 0.220 4.560 4.340 -0.000 0.000 0.272 377 Q C -0.170 175.911 176.000 0.134 0.000 1.012 377 Q CA 0.124 55.894 55.803 -0.054 0.000 0.891 377 Q CB 0.869 29.534 28.738 -0.123 0.000 1.201 377 Q HN 0.766 nan 8.270 nan 0.000 0.391 378 T N 0.491 115.274 114.554 0.382 0.000 2.907 378 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 378 T C 0.541 175.333 174.700 0.154 0.000 1.066 378 T CA -0.836 61.399 62.100 0.226 0.000 1.012 378 T CB 1.271 70.237 68.868 0.163 0.000 1.184 378 T HN 0.532 nan 8.240 nan 0.000 0.522 379 Q N 0.025 119.867 119.800 0.069 0.000 2.291 379 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 379 Q C 2.411 178.420 176.000 0.016 0.000 0.976 379 Q CA 1.642 57.468 55.803 0.039 0.000 0.875 379 Q CB -0.899 27.851 28.738 0.020 0.000 0.927 379 Q HN 0.880 nan 8.270 nan 0.000 0.450 380 A N -0.029 122.776 122.820 -0.025 0.000 1.902 380 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 380 A C 1.685 179.210 177.584 -0.098 0.000 1.181 380 A CA 1.609 53.587 52.037 -0.099 0.000 0.623 380 A CB -0.745 18.148 19.000 -0.178 0.000 0.818 380 A HN 0.429 nan 8.150 nan 0.000 0.443 381 H N -1.048 118.025 119.070 0.005 0.000 2.353 381 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 381 H C 2.067 177.404 175.328 0.015 0.000 1.090 381 H CA 1.610 57.667 56.048 0.015 0.000 1.327 381 H CB -0.050 29.724 29.762 0.019 0.000 1.383 381 H HN 0.273 nan 8.280 nan 0.000 0.508 382 V N 0.292 120.283 119.914 0.128 0.000 2.270 382 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 382 V C 2.416 178.534 176.094 0.041 0.000 1.043 382 V CA 1.932 64.275 62.300 0.071 0.000 1.014 382 V CB -0.580 31.270 31.823 0.045 0.000 0.645 382 V HN 0.596 nan 8.190 nan 0.000 0.447 383 S N -0.356 115.355 115.700 0.018 0.000 2.481 383 S HA 0.268 4.738 4.470 -0.000 0.000 0.231 383 S C 1.137 175.728 174.600 -0.015 0.000 0.996 383 S CA 0.645 58.844 58.200 -0.002 0.000 0.942 383 S CB -0.253 62.937 63.200 -0.016 0.000 0.768 383 S HN 1.419 nan 8.310 nan 0.000 0.520 384 G N 0.497 109.286 108.800 -0.017 0.000 2.712 384 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.683 384 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.683 384 G C -0.938 173.902 174.900 -0.101 0.000 1.320 384 G CA -0.468 44.610 45.100 -0.037 0.000 0.847 384 G HN 0.757 nan 8.290 nan 0.000 0.553 385 L N 0.544 121.691 121.223 -0.127 0.000 2.331 385 L HA 0.694 5.034 4.340 -0.000 0.000 0.278 385 L C 0.815 177.458 176.870 -0.379 0.000 1.106 385 L CA -0.315 54.410 54.840 -0.191 0.000 0.824 385 L CB 0.912 42.906 42.059 -0.109 0.000 1.142 385 L HN 0.717 nan 8.230 nan 0.000 0.443 386 E N 3.222 123.142 120.200 -0.466 0.000 2.409 386 E HA 0.197 4.546 4.350 -0.000 0.000 0.257 386 E C -0.782 175.443 176.600 -0.625 0.000 1.150 386 E CA 0.225 56.296 56.400 -0.549 0.000 0.942 386 E CB 0.346 29.710 29.700 -0.558 0.000 0.979 386 E HN 0.459 nan 8.360 nan 0.000 0.447 387 H N 1.767 120.752 119.070 -0.141 0.000 2.495 387 H HA 0.250 4.806 4.556 -0.000 0.000 0.348 387 H C -0.029 175.276 175.328 -0.040 0.000 1.113 387 H CA -0.324 55.651 56.048 -0.123 0.000 1.195 387 H CB 1.278 30.917 29.762 -0.206 0.000 1.521 387 H HN 0.674 nan 8.280 nan 0.000 0.509 388 H N 0.243 119.475 119.070 0.269 0.000 3.882 388 H HA -0.208 4.348 4.556 -0.000 0.000 0.165 388 H C 0.506 175.956 175.328 0.203 0.000 0.896 388 H CA 0.997 57.155 56.048 0.183 0.000 1.243 388 H CB -1.407 28.424 29.762 0.115 0.000 0.958 388 H HN 0.900 nan 8.280 nan 0.000 0.400 389 H N 0.000 119.127 119.070 0.096 0.000 2.539 389 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 389 H CA 0.000 56.075 56.048 0.046 0.000 1.023 389 H CB 0.000 29.771 29.762 0.015 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496