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 2vc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIPLVGKDS IESKDIGFTL IHEHLRVFSE AVRQQWPHLY NEDEEFRNAV DATA SEQUENCE NEVKRAMQFG VKTIVDPTVM GLGRDIRFME KVVKATGINL VAGTGIYIYI DATA SEQUENCE DLPFYFLNRS IDEIADLFIH DIKEGIQGTL NKAGFVXIAA DEPGITKDVE DATA SEQUENCE KVIRAAAIAN KETKVPIITH SNAHNNTGLE QQRILTEEGV DPGKILIGHL DATA SEQUENCE GDTDNIDYIK KIADKGSFIG LDRYGLDLFL PVDKRNETTL RLIKDGYSDK DATA SEQUENCE IMISHDYCCT IDWGTAKPEY KPKLAPRWSI TLIFEDTIPF LKRNGVNEEV DATA SEQUENCE IATIFKENPK KFFS 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 1.158 121.670 120.500 0.020 0.000 2.148 2 R HA 0.263 4.598 4.340 -0.007 0.000 0.223 2 R C 0.280 176.607 176.300 0.044 0.000 1.088 2 R CA 1.053 57.177 56.100 0.039 0.000 0.985 2 R CB 0.089 30.422 30.300 0.055 0.000 0.880 2 R HN 0.538 nan 8.270 nan 0.000 0.451 3 I N 2.626 123.198 120.570 0.004 0.000 2.439 3 I HA 0.303 4.469 4.170 -0.007 0.000 0.285 3 I C -2.495 173.599 176.117 -0.037 0.000 1.021 3 I CA -2.915 58.363 61.300 -0.037 0.000 1.091 3 I CB 2.251 40.138 38.000 -0.189 0.000 1.242 3 I HN -0.237 nan 8.210 nan 0.000 0.439 4 P HA 0.392 nan 4.420 nan 0.000 0.278 4 P C -1.089 176.200 177.300 -0.018 0.000 1.238 4 P CA -0.199 62.895 63.100 -0.010 0.000 0.794 4 P CB 1.393 33.094 31.700 0.002 0.000 0.955 5 L N 1.281 122.495 121.223 -0.014 0.000 2.371 5 L HA 0.447 4.782 4.340 -0.007 0.000 0.262 5 L C -0.071 176.800 176.870 0.002 0.000 1.006 5 L CA -1.586 53.248 54.840 -0.009 0.000 0.818 5 L CB 2.158 44.206 42.059 -0.018 0.000 1.354 5 L HN 0.051 nan 8.230 nan 0.000 0.415 6 V N 1.505 121.426 119.914 0.011 0.000 2.479 6 V HA 0.243 4.359 4.120 -0.007 0.000 0.281 6 V C 1.229 177.329 176.094 0.010 0.000 1.031 6 V CA 0.937 63.247 62.300 0.016 0.000 1.038 6 V CB 0.352 32.193 31.823 0.029 0.000 0.981 6 V HN 1.103 nan 8.190 nan 0.000 0.478 7 G N 4.058 112.863 108.800 0.008 0.000 2.175 7 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.265 7 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.265 7 G C 0.136 175.037 174.900 0.002 0.000 0.979 7 G CA 0.712 45.815 45.100 0.006 0.000 0.663 7 G HN 0.642 nan 8.290 nan 0.000 0.533 8 K N -0.151 120.249 120.400 -0.000 0.000 2.482 8 K HA 0.395 4.711 4.320 -0.007 0.000 0.257 8 K C -0.932 175.665 176.600 -0.005 0.000 0.969 8 K CA -1.133 55.152 56.287 -0.003 0.000 0.842 8 K CB 1.433 33.930 32.500 -0.005 0.000 1.359 8 K HN 0.025 nan 8.250 nan 0.000 0.441 9 D N 1.357 121.754 120.400 -0.005 0.000 2.382 9 D HA 0.009 4.645 4.640 -0.007 0.000 0.240 9 D C 0.087 176.382 176.300 -0.009 0.000 1.146 9 D CA 0.351 54.348 54.000 -0.005 0.000 0.897 9 D CB 0.903 41.701 40.800 -0.004 0.000 1.197 9 D HN 0.510 nan 8.370 nan 0.000 0.432 10 S N 0.570 116.265 115.700 -0.009 0.000 2.593 10 S HA 0.468 4.933 4.470 -0.007 0.000 0.269 10 S C 0.434 175.026 174.600 -0.014 0.000 1.334 10 S CA -0.707 57.486 58.200 -0.013 0.000 1.015 10 S CB 0.612 63.807 63.200 -0.008 0.000 0.912 10 S HN 0.447 nan 8.310 nan 0.000 0.541 11 I N -2.267 118.289 120.570 -0.023 0.000 2.846 11 I HA 0.615 4.781 4.170 -0.007 0.000 0.307 11 I C -0.339 175.770 176.117 -0.014 0.000 1.053 11 I CA -1.249 60.039 61.300 -0.019 0.000 1.050 11 I CB 1.457 39.440 38.000 -0.028 0.000 1.239 11 I HN 0.548 nan 8.210 nan 0.000 0.439 12 E N 1.820 122.019 120.200 -0.001 0.000 2.383 12 E HA 0.072 4.418 4.350 -0.007 0.000 0.264 12 E C 0.895 177.502 176.600 0.011 0.000 1.050 12 E CA 0.213 56.620 56.400 0.011 0.000 0.896 12 E CB 1.132 30.842 29.700 0.016 0.000 0.982 12 E HN 0.812 nan 8.360 nan 0.000 0.424 13 S N 2.707 118.427 115.700 0.033 0.000 2.440 13 S HA -0.237 4.229 4.470 -0.007 0.000 0.238 13 S C 1.619 176.248 174.600 0.049 0.000 1.010 13 S CA 1.399 59.631 58.200 0.054 0.000 0.972 13 S CB -0.250 63.015 63.200 0.108 0.000 0.774 13 S HN 0.608 nan 8.310 nan 0.000 0.501 14 K N 0.743 121.167 120.400 0.040 0.000 2.366 14 K HA 0.040 4.356 4.320 -0.007 0.000 0.198 14 K C 0.247 176.867 176.600 0.033 0.000 1.044 14 K CA 1.147 57.457 56.287 0.039 0.000 0.973 14 K CB -0.108 32.413 32.500 0.035 0.000 0.767 14 K HN 0.195 nan 8.250 nan 0.000 0.475 15 D N 1.141 121.555 120.400 0.023 0.000 2.388 15 D HA 0.092 4.728 4.640 -0.007 0.000 0.221 15 D C 1.192 177.501 176.300 0.016 0.000 1.133 15 D CA -0.034 53.978 54.000 0.020 0.000 0.831 15 D CB 0.330 41.138 40.800 0.012 0.000 0.962 15 D HN 0.253 nan 8.370 nan 0.000 0.502 16 I N 0.349 120.928 120.570 0.014 0.000 2.546 16 I HA -0.054 4.112 4.170 -0.007 0.000 0.255 16 I C 1.239 177.382 176.117 0.043 0.000 1.163 16 I CA 0.813 62.114 61.300 0.002 0.000 1.457 16 I CB 0.041 38.031 38.000 -0.017 0.000 1.092 16 I HN 0.129 nan 8.210 nan 0.000 0.434 17 G N 0.444 109.283 108.800 0.066 0.000 2.601 17 G HA2 -0.384 3.572 3.960 -0.007 0.000 0.261 17 G HA3 -0.384 3.572 3.960 -0.007 0.000 0.261 17 G C -0.140 174.857 174.900 0.161 0.000 1.289 17 G CA 0.050 45.219 45.100 0.115 0.000 0.920 17 G HN 0.322 nan 8.290 nan 0.000 0.571 18 F N 2.012 122.012 119.950 0.084 0.000 2.578 18 F HA 0.488 5.011 4.527 -0.007 0.000 0.381 18 F C 0.922 176.802 175.800 0.132 0.000 1.069 18 F CA 1.061 59.136 58.000 0.125 0.000 1.231 18 F CB 0.640 39.710 39.000 0.116 0.000 1.086 18 F HN 0.497 nan 8.300 nan 0.000 0.564 19 T N 7.326 121.952 114.554 0.119 0.000 2.861 19 T HA 0.442 4.788 4.350 -0.007 0.000 0.287 19 T C -0.547 174.281 174.700 0.213 0.000 1.003 19 T CA -0.664 61.534 62.100 0.165 0.000 0.977 19 T CB 1.426 70.332 68.868 0.063 0.000 0.996 19 T HN 0.391 nan 8.240 nan 0.000 0.448 20 L N 3.547 124.918 121.223 0.246 0.000 2.264 20 L HA 0.435 4.771 4.340 -0.007 0.000 0.287 20 L C 1.008 177.952 176.870 0.124 0.000 1.039 20 L CA -0.533 54.446 54.840 0.231 0.000 0.829 20 L CB 0.928 43.166 42.059 0.298 0.000 1.211 20 L HN 0.636 nan 8.230 nan 0.000 0.427 21 I N 2.003 122.603 120.570 0.050 0.000 3.176 21 I HA -0.082 4.084 4.170 -0.007 0.000 0.275 21 I C 0.421 176.520 176.117 -0.030 0.000 1.298 21 I CA 0.945 62.216 61.300 -0.047 0.000 1.445 21 I CB -0.135 37.741 38.000 -0.208 0.000 1.075 21 I HN 0.551 nan 8.210 nan 0.000 0.482 22 H N 0.655 119.706 119.070 -0.032 0.000 3.093 22 H HA 0.357 4.908 4.556 -0.007 0.000 0.311 22 H C -1.284 174.070 175.328 0.043 0.000 1.294 22 H CA -0.613 55.419 56.048 -0.026 0.000 1.628 22 H CB 0.289 30.056 29.762 0.009 0.000 1.874 22 H HN 0.025 nan 8.280 nan 0.000 0.574 23 E N 2.807 123.078 120.200 0.118 0.000 2.356 23 E HA 0.253 4.599 4.350 -0.007 0.000 0.275 23 E C -0.959 175.595 176.600 -0.077 0.000 0.904 23 E CA -0.864 55.626 56.400 0.150 0.000 0.757 23 E CB 2.109 31.935 29.700 0.209 0.000 1.232 23 E HN 0.565 nan 8.360 nan 0.000 0.442 24 H N 2.172 121.346 119.070 0.172 0.000 2.505 24 H HA 0.310 4.862 4.556 -0.007 0.000 0.338 24 H C 1.102 176.466 175.328 0.061 0.000 1.057 24 H CA -0.340 55.761 56.048 0.089 0.000 1.202 24 H CB 1.870 31.651 29.762 0.033 0.000 1.466 24 H HN 0.323 nan 8.280 nan 0.000 0.499 25 L N 1.783 123.132 121.223 0.211 0.000 2.156 25 L HA 0.057 4.393 4.340 -0.007 0.000 0.208 25 L C 0.982 177.994 176.870 0.236 0.000 1.095 25 L CA 1.065 56.044 54.840 0.231 0.000 0.770 25 L CB 0.181 42.423 42.059 0.304 0.000 0.914 25 L HN 0.345 nan 8.230 nan 0.000 0.439 26 R N -0.453 120.144 120.500 0.163 0.000 2.633 26 R HA 0.430 4.766 4.340 -0.007 0.000 0.256 26 R C -2.052 174.229 176.300 -0.031 0.000 1.131 26 R CA -0.368 55.749 56.100 0.029 0.000 0.994 26 R CB 2.155 32.357 30.300 -0.164 0.000 1.261 26 R HN -0.218 nan 8.270 nan 0.000 0.446 27 V N 5.851 125.726 119.914 -0.065 0.000 2.531 27 V HA 0.872 4.988 4.120 -0.007 0.000 0.301 27 V C -1.598 174.527 176.094 0.051 0.000 1.034 27 V CA -0.392 61.812 62.300 -0.160 0.000 0.865 27 V CB 1.431 33.038 31.823 -0.360 0.000 0.995 27 V HN 0.684 nan 8.190 nan 0.000 0.424 28 F N 2.684 122.640 119.950 0.010 0.000 2.645 28 F HA 0.820 5.343 4.527 -0.006 0.000 0.310 28 F C -0.360 175.499 175.800 0.097 0.000 1.102 28 F CA -1.017 57.045 58.000 0.103 0.000 0.952 28 F CB 1.238 40.236 39.000 -0.002 0.000 1.326 28 F HN 0.337 nan 8.300 nan 0.000 0.456 29 S N 1.570 117.510 115.700 0.399 0.000 2.481 29 S HA 0.146 4.612 4.470 -0.007 0.000 0.276 29 S C 0.686 175.495 174.600 0.350 0.000 1.247 29 S CA -0.378 57.973 58.200 0.251 0.000 1.053 29 S CB 1.153 64.475 63.200 0.202 0.000 0.925 29 S HN 0.751 nan 8.310 nan 0.000 0.491 30 E N 2.975 123.295 120.200 0.200 0.000 2.077 30 E HA -0.150 4.196 4.350 -0.007 0.000 0.193 30 E C 2.180 178.875 176.600 0.157 0.000 0.989 30 E CA 1.434 57.974 56.400 0.232 0.000 0.800 30 E CB -0.211 29.549 29.700 0.101 0.000 0.746 30 E HN 0.762 nan 8.360 nan 0.000 0.452 31 A N 0.362 123.255 122.820 0.121 0.000 1.930 31 A HA -0.130 4.186 4.320 -0.007 0.000 0.217 31 A C 2.433 180.074 177.584 0.096 0.000 1.175 31 A CA 1.250 53.336 52.037 0.082 0.000 0.627 31 A CB -0.547 18.507 19.000 0.090 0.000 0.815 31 A HN 0.145 nan 8.150 nan 0.000 0.443 32 V N -0.171 119.872 119.914 0.216 0.000 2.307 32 V HA -0.212 3.904 4.120 -0.007 0.000 0.245 32 V C 2.605 178.884 176.094 0.308 0.000 1.045 32 V CA 2.165 64.692 62.300 0.378 0.000 1.024 32 V CB -0.792 31.288 31.823 0.429 0.000 0.651 32 V HN 0.623 nan 8.190 nan 0.000 0.449 33 R N -0.231 120.329 120.500 0.100 0.000 2.092 33 R HA -0.213 4.123 4.340 -0.007 0.000 0.231 33 R C 2.437 178.641 176.300 -0.161 0.000 1.119 33 R CA 1.851 57.790 56.100 -0.268 0.000 0.970 33 R CB -0.183 29.534 30.300 -0.973 0.000 0.864 33 R HN 0.633 nan 8.270 nan 0.000 0.440 34 Q N -0.417 119.320 119.800 -0.106 0.000 2.119 34 Q HA -0.168 4.168 4.340 -0.007 0.000 0.201 34 Q C 1.663 177.564 176.000 -0.166 0.000 0.972 34 Q CA 1.353 57.088 55.803 -0.114 0.000 0.847 34 Q CB 0.289 28.980 28.738 -0.078 0.000 0.903 34 Q HN 0.303 nan 8.270 nan 0.000 0.433 35 Q N -1.311 118.326 119.800 -0.272 0.000 2.297 35 Q HA -0.009 4.327 4.340 -0.007 0.000 0.203 35 Q C -0.087 175.506 176.000 -0.678 0.000 0.931 35 Q CA 0.567 55.997 55.803 -0.620 0.000 0.885 35 Q CB 0.660 28.724 28.738 -1.123 0.000 0.991 35 Q HN 0.433 nan 8.270 nan 0.000 0.498 36 W N 2.449 123.804 121.300 0.092 0.000 2.104 36 W HA 0.288 4.944 4.660 -0.008 0.000 0.291 36 W C -2.031 174.529 176.519 0.069 0.000 0.936 36 W CA -1.812 55.600 57.345 0.112 0.000 1.856 36 W CB 0.891 30.390 29.460 0.066 0.000 2.036 36 W HN 0.007 nan 8.180 nan 0.000 0.393 37 P HA -0.189 nan 4.420 nan 0.000 0.237 37 P C 1.453 178.872 177.300 0.199 0.000 1.178 37 P CA 1.361 64.572 63.100 0.184 0.000 0.766 37 P CB -0.179 31.566 31.700 0.075 0.000 0.876 38 H N -0.295 118.886 119.070 0.185 0.000 2.546 38 H HA 0.084 4.636 4.556 -0.007 0.000 0.277 38 H C 1.318 176.678 175.328 0.054 0.000 1.004 38 H CA 0.346 56.460 56.048 0.110 0.000 1.231 38 H CB -0.831 28.989 29.762 0.096 0.000 1.382 38 H HN 0.177 nan 8.280 nan 0.000 0.580 39 L N -0.131 120.848 121.223 -0.407 0.000 2.558 39 L HA 0.126 4.462 4.340 -0.007 0.000 0.225 39 L C -0.183 176.347 176.870 -0.567 0.000 1.128 39 L CA 0.050 54.562 54.840 -0.547 0.000 0.868 39 L CB -0.020 41.592 42.059 -0.745 0.000 1.006 39 L HN 0.085 nan 8.230 nan 0.000 0.454 40 Y N -0.945 119.296 120.300 -0.099 0.000 2.446 40 Y HA 0.401 4.947 4.550 -0.007 0.000 0.345 40 Y C 0.025 175.894 175.900 -0.052 0.000 0.984 40 Y CA -1.123 56.923 58.100 -0.090 0.000 1.058 40 Y CB 1.276 39.639 38.460 -0.162 0.000 1.220 40 Y HN -0.174 nan 8.280 nan 0.000 0.455 41 N N 2.452 121.217 118.700 0.108 0.000 2.483 41 N HA 0.101 4.836 4.740 -0.007 0.000 0.267 41 N C 0.345 175.913 175.510 0.096 0.000 0.998 41 N CA -0.141 52.959 53.050 0.082 0.000 0.918 41 N CB 1.439 39.962 38.487 0.060 0.000 1.215 41 N HN 0.978 nan 8.380 nan 0.000 0.500 42 E N 2.336 122.588 120.200 0.087 0.000 2.107 42 E HA -0.113 4.232 4.350 -0.007 0.000 0.191 42 E C 0.201 176.924 176.600 0.206 0.000 0.982 42 E CA 1.058 57.529 56.400 0.119 0.000 0.809 42 E CB 0.350 30.097 29.700 0.079 0.000 0.756 42 E HN 0.530 nan 8.360 nan 0.000 0.459 43 D N 0.596 121.086 120.400 0.150 0.000 2.117 43 D HA -0.191 4.445 4.640 -0.007 0.000 0.197 43 D C 1.708 178.136 176.300 0.213 0.000 0.987 43 D CA 0.967 55.072 54.000 0.174 0.000 0.829 43 D CB -0.165 40.697 40.800 0.105 0.000 0.961 43 D HN 0.331 nan 8.370 nan 0.000 0.460 44 E N 0.526 120.819 120.200 0.156 0.000 2.106 44 E HA -0.157 4.189 4.350 -0.007 0.000 0.192 44 E C 1.760 178.457 176.600 0.161 0.000 0.984 44 E CA 0.727 57.205 56.400 0.129 0.000 0.806 44 E CB 0.209 29.960 29.700 0.085 0.000 0.750 44 E HN 0.302 nan 8.360 nan 0.000 0.458 45 E N -0.246 120.079 120.200 0.207 0.000 2.072 45 E HA -0.168 4.178 4.350 -0.007 0.000 0.191 45 E C 1.784 178.658 176.600 0.458 0.000 0.985 45 E CA 0.967 57.518 56.400 0.252 0.000 0.801 45 E CB -0.188 29.599 29.700 0.145 0.000 0.750 45 E HN 0.267 nan 8.360 nan 0.000 0.452 46 F N 1.578 121.759 119.950 0.386 0.000 2.134 46 F HA -0.178 4.345 4.527 -0.007 0.000 0.299 46 F C 2.471 178.331 175.800 0.100 0.000 1.097 46 F CA 1.409 59.553 58.000 0.239 0.000 1.264 46 F CB 0.143 39.224 39.000 0.136 0.000 1.001 46 F HN -0.192 nan 8.300 nan 0.000 0.479 47 R N 0.207 120.780 120.500 0.122 0.000 2.075 47 R HA -0.164 4.172 4.340 -0.007 0.000 0.232 47 R C 1.974 178.244 176.300 -0.051 0.000 1.126 47 R CA 1.684 57.779 56.100 -0.010 0.000 0.963 47 R CB -0.343 30.003 30.300 0.078 0.000 0.858 47 R HN 0.266 nan 8.270 nan 0.000 0.435 48 N N 0.403 119.117 118.700 0.023 0.000 2.120 48 N HA -0.142 4.594 4.740 -0.007 0.000 0.188 48 N C 1.468 176.977 175.510 -0.001 0.000 1.024 48 N CA 1.573 54.636 53.050 0.020 0.000 0.852 48 N CB -0.324 38.195 38.487 0.053 0.000 1.003 48 N HN 0.271 nan 8.380 nan 0.000 0.424 49 A N 0.311 123.134 122.820 0.005 0.000 1.873 49 A HA -0.041 4.275 4.320 -0.007 0.000 0.215 49 A C 2.457 179.947 177.584 -0.157 0.000 1.186 49 A CA 1.187 53.212 52.037 -0.020 0.000 0.616 49 A CB -0.770 18.272 19.000 0.070 0.000 0.823 49 A HN 0.091 nan 8.150 nan 0.000 0.442 50 V N 1.156 120.875 119.914 -0.324 0.000 2.295 50 V HA -0.263 3.852 4.120 -0.007 0.000 0.246 50 V C 2.288 178.256 176.094 -0.210 0.000 1.049 50 V CA 2.186 64.274 62.300 -0.352 0.000 1.024 50 V CB -1.007 30.489 31.823 -0.544 0.000 0.648 50 V HN 0.548 nan 8.190 nan 0.000 0.447 51 N N -0.111 118.487 118.700 -0.169 0.000 2.166 51 N HA -0.148 4.588 4.740 -0.007 0.000 0.186 51 N C 1.836 177.262 175.510 -0.140 0.000 1.019 51 N CA 1.173 54.142 53.050 -0.134 0.000 0.856 51 N CB -0.305 38.122 38.487 -0.101 0.000 0.993 51 N HN 0.478 nan 8.380 nan 0.000 0.426 52 E N 0.595 120.727 120.200 -0.113 0.000 2.047 52 E HA -0.045 4.301 4.350 -0.007 0.000 0.191 52 E C 2.156 178.673 176.600 -0.138 0.000 0.987 52 E CA 0.520 56.848 56.400 -0.119 0.000 0.799 52 E CB -0.393 29.296 29.700 -0.018 0.000 0.752 52 E HN 0.103 nan 8.360 nan 0.000 0.449 53 V N 1.737 121.588 119.914 -0.105 0.000 2.407 53 V HA -0.231 3.884 4.120 -0.007 0.000 0.248 53 V C 2.296 178.310 176.094 -0.133 0.000 1.055 53 V CA 1.579 63.822 62.300 -0.095 0.000 1.049 53 V CB -0.380 31.396 31.823 -0.077 0.000 0.662 53 V HN 0.207 nan 8.190 nan 0.000 0.455 54 K N -0.239 120.069 120.400 -0.154 0.000 2.097 54 K HA -0.179 4.137 4.320 -0.007 0.000 0.206 54 K C 2.412 178.877 176.600 -0.225 0.000 1.049 54 K CA 1.402 57.591 56.287 -0.163 0.000 0.933 54 K CB -0.194 32.218 32.500 -0.146 0.000 0.717 54 K HN 0.294 nan 8.250 nan 0.000 0.442 55 R N 0.414 120.736 120.500 -0.298 0.000 2.115 55 R HA -0.037 4.299 4.340 -0.007 0.000 0.226 55 R C 2.108 178.015 176.300 -0.655 0.000 1.100 55 R CA 1.004 56.800 56.100 -0.507 0.000 0.980 55 R CB -0.031 29.940 30.300 -0.548 0.000 0.875 55 R HN 0.153 nan 8.270 nan 0.000 0.445 56 A N 0.715 123.295 122.820 -0.400 0.000 1.898 56 A HA -0.140 4.176 4.320 -0.007 0.000 0.216 56 A C 2.120 179.556 177.584 -0.247 0.000 1.181 56 A CA 1.225 53.092 52.037 -0.284 0.000 0.620 56 A CB -0.334 18.620 19.000 -0.077 0.000 0.819 56 A HN 0.290 nan 8.150 nan 0.000 0.442 57 M N -1.143 118.345 119.600 -0.186 0.000 2.175 57 M HA -0.190 4.286 4.480 -0.007 0.000 0.264 57 M C 2.471 178.682 176.300 -0.148 0.000 1.063 57 M CA 1.756 56.975 55.300 -0.135 0.000 1.119 57 M CB -0.328 32.213 32.600 -0.099 0.000 1.377 57 M HN 0.600 nan 8.290 nan 0.000 0.415 58 Q N -0.015 119.680 119.800 -0.174 0.000 2.170 58 Q HA -0.159 4.177 4.340 -0.007 0.000 0.203 58 Q C 1.328 177.339 176.000 0.018 0.000 0.976 58 Q CA 1.311 57.060 55.803 -0.090 0.000 0.858 58 Q CB 0.145 28.822 28.738 -0.102 0.000 0.907 58 Q HN 0.391 nan 8.270 nan 0.000 0.433 59 F N -1.144 118.521 119.950 -0.476 0.000 2.797 59 F HA 0.254 4.777 4.527 -0.007 0.000 0.302 59 F C 1.561 176.866 175.800 -0.825 0.000 1.130 59 F CA 0.834 58.369 58.000 -0.775 0.000 1.387 59 F CB 0.489 38.700 39.000 -1.314 0.000 1.107 59 F HN 0.262 nan 8.300 nan 0.000 0.577 60 G N -0.236 108.346 108.800 -0.365 0.000 2.175 60 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.182 60 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.182 60 G C -0.084 174.662 174.900 -0.257 0.000 1.003 60 G CA -0.114 44.796 45.100 -0.317 0.000 0.666 60 G HN 0.048 nan 8.290 nan 0.000 0.506 61 V N 1.511 121.316 119.914 -0.181 0.000 2.479 61 V HA 0.280 4.396 4.120 -0.007 0.000 0.281 61 V C 1.602 177.751 176.094 0.091 0.000 1.031 61 V CA 1.318 63.671 62.300 0.088 0.000 1.038 61 V CB 1.451 33.380 31.823 0.177 0.000 0.981 61 V HN 0.422 nan 8.190 nan 0.000 0.478 62 K N 2.891 123.391 120.400 0.167 0.000 2.168 62 K HA 0.112 4.428 4.320 -0.007 0.000 0.201 62 K C 0.392 177.043 176.600 0.085 0.000 1.049 62 K CA 0.685 57.034 56.287 0.102 0.000 0.974 62 K CB 0.462 33.028 32.500 0.110 0.000 0.792 62 K HN 0.734 nan 8.250 nan 0.000 0.463 63 T N 0.772 115.397 114.554 0.118 0.000 2.861 63 T HA 0.485 4.831 4.350 -0.007 0.000 0.287 63 T C -0.760 173.999 174.700 0.100 0.000 1.003 63 T CA -0.603 61.540 62.100 0.072 0.000 0.977 63 T CB 1.915 70.796 68.868 0.023 0.000 0.996 63 T HN 0.011 nan 8.240 nan 0.000 0.448 64 I N 2.630 123.244 120.570 0.073 0.000 2.436 64 I HA 0.499 4.665 4.170 -0.007 0.000 0.289 64 I C -0.285 175.868 176.117 0.061 0.000 1.010 64 I CA -1.222 60.130 61.300 0.087 0.000 1.098 64 I CB 1.987 40.041 38.000 0.091 0.000 1.266 64 I HN 0.351 nan 8.210 nan 0.000 0.434 65 V N 5.310 125.251 119.914 0.046 0.000 2.370 65 V HA 0.465 4.581 4.120 -0.007 0.000 0.279 65 V C -0.865 175.224 176.094 -0.007 0.000 1.029 65 V CA -0.093 62.225 62.300 0.030 0.000 0.870 65 V CB 1.585 33.390 31.823 -0.029 0.000 0.984 65 V HN 0.693 nan 8.190 nan 0.000 0.451 66 D N 7.942 128.408 120.400 0.111 0.000 2.454 66 D HA 0.513 5.149 4.640 -0.007 0.000 0.225 66 D C -2.346 174.055 176.300 0.169 0.000 1.081 66 D CA -2.187 51.841 54.000 0.047 0.000 0.864 66 D CB 2.236 43.093 40.800 0.095 0.000 1.040 66 D HN 0.487 nan 8.370 nan 0.000 0.517 67 P HA 0.090 nan 4.420 nan 0.000 0.249 67 P C 0.079 177.501 177.300 0.203 0.000 1.544 67 P CA -0.196 62.984 63.100 0.133 0.000 0.932 67 P CB -0.071 31.491 31.700 -0.230 0.000 1.524 68 T N 0.574 115.249 114.554 0.202 0.000 2.761 68 T HA 0.378 4.724 4.350 -0.007 0.000 0.296 68 T C 0.248 174.973 174.700 0.042 0.000 0.934 68 T CA -0.161 62.042 62.100 0.171 0.000 1.091 68 T CB -0.159 68.816 68.868 0.177 0.000 0.896 68 T HN -0.077 nan 8.240 nan 0.000 0.515 69 V N 3.207 123.122 119.914 0.001 0.000 3.204 69 V HA 0.632 4.747 4.120 -0.007 0.000 0.308 69 V C 0.461 176.539 176.094 -0.027 0.000 1.324 69 V CA -1.485 60.806 62.300 -0.015 0.000 1.042 69 V CB 1.435 33.258 31.823 -0.001 0.000 1.167 69 V HN 0.795 nan 8.190 nan 0.000 0.478 70 M N 1.387 120.997 119.600 0.017 0.000 2.284 70 M HA 0.328 4.804 4.480 -0.007 0.000 0.351 70 M C 1.125 177.454 176.300 0.049 0.000 1.443 70 M CA 1.953 57.275 55.300 0.036 0.000 1.031 70 M CB -0.280 32.382 32.600 0.102 0.000 1.893 70 M HN 1.617 nan 8.290 nan 0.000 0.456 71 G N 4.004 112.806 108.800 0.004 0.000 2.254 71 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.225 71 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.225 71 G C 0.337 175.198 174.900 -0.066 0.000 1.003 71 G CA 0.232 45.344 45.100 0.019 0.000 0.622 71 G HN 0.640 nan 8.290 nan 0.000 0.507 72 L N 0.585 121.703 121.223 -0.174 0.000 2.858 72 L HA 0.502 4.838 4.340 -0.007 0.000 0.251 72 L C 1.725 178.314 176.870 -0.470 0.000 1.149 72 L CA 0.473 55.142 54.840 -0.285 0.000 0.955 72 L CB 0.557 42.395 42.059 -0.367 0.000 1.289 72 L HN 1.055 nan 8.230 nan 0.000 0.542 73 G N 1.785 110.240 108.800 -0.576 0.000 2.248 73 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.263 73 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.263 73 G C 0.287 174.739 174.900 -0.746 0.000 1.082 73 G CA -0.012 44.377 45.100 -1.186 0.000 0.863 73 G HN 0.386 nan 8.290 nan 0.000 0.495 74 R N 0.303 120.615 120.500 -0.313 0.000 2.583 74 R HA 0.281 4.617 4.340 -0.007 0.000 0.274 74 R C -0.870 175.408 176.300 -0.036 0.000 0.998 74 R CA 0.715 56.745 56.100 -0.117 0.000 1.081 74 R CB 0.335 30.604 30.300 -0.053 0.000 0.940 74 R HN 0.163 nan 8.270 nan 0.000 0.413 75 D N 4.947 125.384 120.400 0.062 0.000 2.328 75 D HA 0.059 4.695 4.640 -0.007 0.000 0.243 75 D C 0.393 176.801 176.300 0.179 0.000 1.324 75 D CA -0.481 53.606 54.000 0.145 0.000 0.966 75 D CB 0.881 41.815 40.800 0.222 0.000 1.324 75 D HN 0.514 nan 8.370 nan 0.000 0.549 76 I N 3.247 123.889 120.570 0.120 0.000 2.454 76 I HA -0.124 4.042 4.170 -0.007 0.000 0.254 76 I C 2.065 178.250 176.117 0.114 0.000 1.156 76 I CA 1.413 62.775 61.300 0.103 0.000 1.433 76 I CB 0.152 38.190 38.000 0.063 0.000 1.082 76 I HN 0.281 nan 8.210 nan 0.000 0.432 77 R N -1.214 119.364 120.500 0.130 0.000 2.093 77 R HA -0.095 4.241 4.340 -0.007 0.000 0.224 77 R C 2.250 178.641 176.300 0.153 0.000 1.101 77 R CA 1.444 57.613 56.100 0.114 0.000 0.979 77 R CB -0.496 29.860 30.300 0.093 0.000 0.877 77 R HN 0.356 nan 8.270 nan 0.000 0.441 78 F N 1.236 121.236 119.950 0.083 0.000 2.186 78 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 78 F C 2.066 177.952 175.800 0.143 0.000 1.090 78 F CA 1.444 59.518 58.000 0.124 0.000 1.307 78 F CB 0.014 39.102 39.000 0.147 0.000 1.019 78 F HN -0.111 nan 8.300 nan 0.000 0.489 79 M N 0.012 119.733 119.600 0.202 0.000 2.159 79 M HA -0.207 4.268 4.480 -0.007 0.000 0.263 79 M C 2.100 178.407 176.300 0.012 0.000 1.063 79 M CA 1.755 57.111 55.300 0.093 0.000 1.110 79 M CB -0.493 32.189 32.600 0.136 0.000 1.374 79 M HN 0.174 nan 8.290 nan 0.000 0.411 80 E N 0.348 120.566 120.200 0.030 0.000 2.058 80 E HA -0.214 4.132 4.350 -0.007 0.000 0.194 80 E C 1.968 178.569 176.600 0.003 0.000 0.997 80 E CA 1.281 57.690 56.400 0.016 0.000 0.801 80 E CB -0.038 29.676 29.700 0.024 0.000 0.746 80 E HN 0.468 nan 8.360 nan 0.000 0.450 81 K N 0.258 120.652 120.400 -0.009 0.000 2.097 81 K HA -0.116 4.200 4.320 -0.007 0.000 0.206 81 K C 2.122 178.827 176.600 0.176 0.000 1.049 81 K CA 1.002 57.317 56.287 0.047 0.000 0.933 81 K CB 0.017 32.488 32.500 -0.048 0.000 0.717 81 K HN -0.015 nan 8.250 nan 0.000 0.442 82 V N 0.705 120.615 119.914 -0.006 0.000 2.358 82 V HA -0.203 3.913 4.120 -0.007 0.000 0.246 82 V C 2.200 178.249 176.094 -0.076 0.000 1.047 82 V CA 1.339 63.555 62.300 -0.140 0.000 1.035 82 V CB -0.270 31.392 31.823 -0.269 0.000 0.658 82 V HN 0.075 nan 8.190 nan 0.000 0.452 83 V N -0.041 119.850 119.914 -0.037 0.000 2.287 83 V HA -0.315 3.801 4.120 -0.007 0.000 0.248 83 V C 2.470 178.559 176.094 -0.009 0.000 1.053 83 V CA 2.190 64.479 62.300 -0.020 0.000 1.027 83 V CB -0.732 31.088 31.823 -0.005 0.000 0.646 83 V HN 0.538 nan 8.190 nan 0.000 0.447 84 K N 0.271 120.677 120.400 0.010 0.000 2.063 84 K HA -0.172 4.144 4.320 -0.007 0.000 0.208 84 K C 2.144 178.759 176.600 0.024 0.000 1.048 84 K CA 1.668 57.968 56.287 0.021 0.000 0.928 84 K CB -0.413 32.107 32.500 0.033 0.000 0.713 84 K HN 0.497 nan 8.250 nan 0.000 0.442 85 A N 0.595 123.438 122.820 0.038 0.000 2.119 85 A HA -0.071 4.245 4.320 -0.007 0.000 0.216 85 A C 1.947 179.505 177.584 -0.042 0.000 1.152 85 A CA 1.671 53.721 52.037 0.022 0.000 0.708 85 A CB -0.306 18.718 19.000 0.039 0.000 0.805 85 A HN 0.487 nan 8.150 nan 0.000 0.460 86 T N -6.607 107.915 114.554 -0.053 0.000 3.075 86 T HA 0.434 4.780 4.350 -0.007 0.000 0.251 86 T C 1.460 176.133 174.700 -0.044 0.000 0.979 86 T CA 1.103 63.164 62.100 -0.065 0.000 1.033 86 T CB 0.098 68.913 68.868 -0.089 0.000 1.104 86 T HN 1.595 nan 8.240 nan 0.000 0.473 87 G N 1.536 110.317 108.800 -0.031 0.000 2.141 87 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.231 87 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.231 87 G C -0.028 174.861 174.900 -0.018 0.000 0.984 87 G CA -0.009 45.078 45.100 -0.021 0.000 0.660 87 G HN 0.779 nan 8.290 nan 0.000 0.525 88 I N 1.160 121.717 120.570 -0.021 0.000 2.754 88 I HA 0.336 4.502 4.170 -0.007 0.000 0.285 88 I C 0.174 176.290 176.117 -0.002 0.000 1.166 88 I CA -0.925 60.369 61.300 -0.010 0.000 1.417 88 I CB 0.406 38.399 38.000 -0.011 0.000 1.382 88 I HN 0.136 nan 8.210 nan 0.000 0.588 89 N N 6.987 125.690 118.700 0.005 0.000 2.420 89 N HA 0.263 4.999 4.740 -0.007 0.000 0.262 89 N C -1.070 174.445 175.510 0.007 0.000 1.144 89 N CA -0.188 52.862 53.050 -0.000 0.000 0.952 89 N CB 0.660 39.144 38.487 -0.006 0.000 1.081 89 N HN 0.427 nan 8.380 nan 0.000 0.480 90 L N 3.607 124.836 121.223 0.010 0.000 2.349 90 L HA 0.431 4.767 4.340 -0.007 0.000 0.278 90 L C -1.067 175.827 176.870 0.040 0.000 0.996 90 L CA -0.760 54.099 54.840 0.031 0.000 0.825 90 L CB 1.623 43.705 42.059 0.038 0.000 1.243 90 L HN 0.175 nan 8.230 nan 0.000 0.412 91 V N 5.454 125.410 119.914 0.069 0.000 2.348 91 V HA 0.737 4.853 4.120 -0.007 0.000 0.270 91 V C 0.669 176.933 176.094 0.285 0.000 1.037 91 V CA -0.267 62.116 62.300 0.139 0.000 0.872 91 V CB 0.678 32.566 31.823 0.109 0.000 1.002 91 V HN 0.923 nan 8.190 nan 0.000 0.464 92 A N 4.148 127.063 122.820 0.158 0.000 2.264 92 A HA 0.947 5.263 4.320 -0.007 0.000 0.304 92 A C 0.494 177.914 177.584 -0.273 0.000 1.100 92 A CA 0.172 52.241 52.037 0.054 0.000 0.839 92 A CB 1.212 20.215 19.000 0.005 0.000 1.121 92 A HN 1.016 nan 8.150 nan 0.000 0.496 93 G N -1.393 107.050 108.800 -0.595 0.000 3.015 93 G HA2 0.610 4.566 3.960 -0.007 0.000 0.281 93 G HA3 0.610 4.566 3.960 -0.007 0.000 0.281 93 G C -0.612 173.964 174.900 -0.541 0.000 1.386 93 G CA 0.186 44.577 45.100 -1.182 0.000 0.959 93 G HN 0.936 nan 8.290 nan 0.000 0.522 94 T N -2.358 111.893 114.554 -0.506 0.000 2.858 94 T HA 0.840 5.186 4.350 -0.007 0.000 0.285 94 T C 0.184 174.605 174.700 -0.465 0.000 1.052 94 T CA 0.889 62.797 62.100 -0.320 0.000 1.009 94 T CB 1.373 70.134 68.868 -0.177 0.000 1.241 94 T HN 2.308 nan 8.240 nan 0.000 0.542 95 G N 0.341 108.785 108.800 -0.592 0.000 2.334 95 G HA2 0.240 4.196 3.960 -0.007 0.000 0.315 95 G HA3 0.240 4.196 3.960 -0.007 0.000 0.315 95 G C -1.932 172.852 174.900 -0.193 0.000 1.284 95 G CA -0.508 44.080 45.100 -0.854 0.000 0.985 95 G HN 0.851 nan 8.290 nan 0.000 0.504 96 I N -0.074 120.475 120.570 -0.035 0.000 2.569 96 I HA 0.427 4.593 4.170 -0.007 0.000 0.290 96 I C -1.344 174.846 176.117 0.122 0.000 1.088 96 I CA -0.741 60.624 61.300 0.109 0.000 1.047 96 I CB 2.506 40.585 38.000 0.131 0.000 1.237 96 I HN 0.600 nan 8.210 nan 0.000 0.421 97 Y N 8.234 128.534 120.300 0.001 0.000 2.478 97 Y HA 0.691 5.239 4.550 -0.003 0.000 0.329 97 Y C -0.621 175.240 175.900 -0.065 0.000 0.967 97 Y CA -0.703 57.392 58.100 -0.008 0.000 1.255 97 Y CB 0.648 39.105 38.460 -0.007 0.000 1.103 97 Y HN 0.385 nan 8.280 nan 0.000 0.497 98 I N 1.213 121.671 120.570 -0.187 0.000 2.969 98 I HA 0.413 4.579 4.170 -0.007 0.000 0.307 98 I C -1.211 174.865 176.117 -0.068 0.000 1.149 98 I CA -1.001 60.199 61.300 -0.166 0.000 1.008 98 I CB 2.038 39.996 38.000 -0.070 0.000 1.232 98 I HN 0.259 nan 8.210 nan 0.000 0.435 99 Y N 2.161 122.373 120.300 -0.146 0.000 2.558 99 Y HA 0.430 4.977 4.550 -0.004 0.000 0.273 99 Y C 1.298 177.160 175.900 -0.064 0.000 1.100 99 Y CA 0.137 58.171 58.100 -0.111 0.000 1.276 99 Y CB 0.098 38.510 38.460 -0.079 0.000 1.196 99 Y HN 0.518 nan 8.280 nan 0.000 0.527 100 I N -0.946 119.679 120.570 0.092 0.000 3.809 100 I HA 0.101 4.267 4.170 -0.007 0.000 0.245 100 I C -0.529 175.592 176.117 0.007 0.000 1.119 100 I CA 0.015 61.341 61.300 0.043 0.000 1.597 100 I CB 0.317 38.340 38.000 0.038 0.000 1.605 100 I HN -0.153 nan 8.210 nan 0.000 0.441 101 D N 1.335 121.723 120.400 -0.018 0.000 2.527 101 D HA 0.486 5.121 4.640 -0.007 0.000 0.233 101 D C -0.701 175.563 176.300 -0.060 0.000 1.063 101 D CA -0.469 53.509 54.000 -0.036 0.000 0.880 101 D CB 1.933 42.708 40.800 -0.041 0.000 1.457 101 D HN -0.017 nan 8.370 nan 0.000 0.475 102 L N 0.382 121.575 121.223 -0.050 0.000 2.439 102 L HA 0.338 4.673 4.340 -0.007 0.000 0.261 102 L C -1.948 174.933 176.870 0.018 0.000 1.153 102 L CA -1.678 53.142 54.840 -0.034 0.000 0.808 102 L CB 0.532 42.541 42.059 -0.084 0.000 1.126 102 L HN 0.190 nan 8.230 nan 0.000 0.460 103 P HA -0.073 nan 4.420 nan 0.000 0.266 103 P C 0.256 177.646 177.300 0.151 0.000 1.186 103 P CA 0.127 63.279 63.100 0.086 0.000 0.767 103 P CB 0.273 32.141 31.700 0.280 0.000 0.820 104 F N 0.376 120.436 119.950 0.184 0.000 2.236 104 F HA -0.200 4.323 4.527 -0.007 0.000 0.302 104 F C 2.305 178.162 175.800 0.095 0.000 1.073 104 F CA 1.357 59.431 58.000 0.123 0.000 1.336 104 F CB -1.554 37.492 39.000 0.077 0.000 1.040 104 F HN 0.411 nan 8.300 nan 0.000 0.507 105 Y N -0.103 120.258 120.300 0.102 0.000 2.139 105 Y HA -0.308 4.238 4.550 -0.008 0.000 0.282 105 Y C 1.705 177.470 175.900 -0.225 0.000 1.179 105 Y CA 1.588 59.594 58.100 -0.157 0.000 1.161 105 Y CB -0.903 37.309 38.460 -0.413 0.000 0.970 105 Y HN 0.031 nan 8.280 nan 0.000 0.511 106 F N 0.336 120.321 119.950 0.057 0.000 2.804 106 F HA 0.125 4.648 4.527 -0.005 0.000 0.303 106 F C 0.466 176.234 175.800 -0.053 0.000 1.154 106 F CA -0.202 57.773 58.000 -0.042 0.000 1.401 106 F CB -0.368 38.675 39.000 0.071 0.000 1.106 106 F HN -0.150 nan 8.300 nan 0.000 0.568 107 L N 2.206 123.488 121.223 0.098 0.000 2.584 107 L HA -0.082 4.254 4.340 -0.007 0.000 0.272 107 L C 0.489 177.364 176.870 0.009 0.000 1.195 107 L CA 0.078 54.962 54.840 0.074 0.000 0.920 107 L CB -0.327 41.786 42.059 0.090 0.000 1.173 107 L HN 0.485 nan 8.230 nan 0.000 0.489 108 N N 2.390 121.105 118.700 0.025 0.000 2.689 108 N HA -0.270 4.466 4.740 -0.007 0.000 0.263 108 N C -0.628 174.869 175.510 -0.020 0.000 0.987 108 N CA 0.842 53.894 53.050 0.004 0.000 0.782 108 N CB -0.815 37.671 38.487 -0.002 0.000 0.903 108 N HN 0.591 nan 8.380 nan 0.000 0.547 109 R N 0.098 120.598 120.500 0.001 0.000 2.562 109 R HA 0.499 4.835 4.340 -0.007 0.000 0.298 109 R C 0.048 176.370 176.300 0.036 0.000 0.961 109 R CA -0.513 55.582 56.100 -0.008 0.000 0.881 109 R CB 1.545 31.822 30.300 -0.038 0.000 1.159 109 R HN 0.539 nan 8.270 nan 0.000 0.450 110 S N 1.639 117.349 115.700 0.016 0.000 2.600 110 S HA 0.129 4.595 4.470 -0.007 0.000 0.265 110 S C 1.515 176.122 174.600 0.013 0.000 1.325 110 S CA -0.583 57.624 58.200 0.012 0.000 1.002 110 S CB 0.572 63.773 63.200 0.002 0.000 0.921 110 S HN 0.596 nan 8.310 nan 0.000 0.554 111 I N 0.723 121.292 120.570 -0.003 0.000 2.335 111 I HA -0.188 3.978 4.170 -0.007 0.000 0.251 111 I C 1.961 178.054 176.117 -0.041 0.000 1.129 111 I CA 1.451 62.737 61.300 -0.023 0.000 1.402 111 I CB -0.432 37.560 38.000 -0.013 0.000 1.069 111 I HN 0.696 nan 8.210 nan 0.000 0.424 112 D N 0.558 120.946 120.400 -0.022 0.000 2.178 112 D HA -0.174 4.462 4.640 -0.007 0.000 0.202 112 D C 1.962 178.246 176.300 -0.028 0.000 0.974 112 D CA 1.113 55.099 54.000 -0.023 0.000 0.841 112 D CB -0.080 40.716 40.800 -0.007 0.000 0.953 112 D HN 0.482 nan 8.370 nan 0.000 0.478 113 E N 0.326 120.521 120.200 -0.009 0.000 2.150 113 E HA -0.102 4.244 4.350 -0.007 0.000 0.193 113 E C 2.298 178.908 176.600 0.016 0.000 0.985 113 E CA 0.411 56.821 56.400 0.017 0.000 0.814 113 E CB 0.124 29.847 29.700 0.039 0.000 0.752 113 E HN 0.317 nan 8.360 nan 0.000 0.466 114 I N 0.723 121.270 120.570 -0.039 0.000 2.233 114 I HA -0.203 3.963 4.170 -0.007 0.000 0.243 114 I C 2.544 178.303 176.117 -0.597 0.000 1.093 114 I CA 0.819 61.983 61.300 -0.227 0.000 1.380 114 I CB -0.323 37.500 38.000 -0.296 0.000 1.067 114 I HN 0.052 nan 8.210 nan 0.000 0.413 115 A N 0.708 123.292 122.820 -0.394 0.000 1.940 115 A HA -0.253 4.063 4.320 -0.007 0.000 0.219 115 A C 1.910 179.411 177.584 -0.138 0.000 1.176 115 A CA 2.137 54.001 52.037 -0.287 0.000 0.631 115 A CB -0.628 18.322 19.000 -0.083 0.000 0.814 115 A HN 0.356 nan 8.150 nan 0.000 0.446 116 D N 0.056 120.407 120.400 -0.082 0.000 2.144 116 D HA -0.116 4.520 4.640 -0.007 0.000 0.199 116 D C 1.906 178.237 176.300 0.052 0.000 0.984 116 D CA 1.041 55.045 54.000 0.007 0.000 0.834 116 D CB -0.299 40.510 40.800 0.015 0.000 0.955 116 D HN 0.512 nan 8.370 nan 0.000 0.465 117 L N -0.249 120.971 121.223 -0.006 0.000 2.056 117 L HA -0.131 4.205 4.340 -0.007 0.000 0.207 117 L C 2.346 179.382 176.870 0.277 0.000 1.078 117 L CA 0.679 55.577 54.840 0.096 0.000 0.749 117 L CB -0.441 41.668 42.059 0.083 0.000 0.901 117 L HN -0.040 nan 8.230 nan 0.000 0.433 118 F N 0.393 120.399 119.950 0.094 0.000 2.102 118 F HA -0.166 4.356 4.527 -0.008 0.000 0.298 118 F C 2.459 178.294 175.800 0.058 0.000 1.105 118 F CA 0.781 58.818 58.000 0.061 0.000 1.239 118 F CB -1.096 37.930 39.000 0.043 0.000 0.991 118 F HN -0.039 nan 8.300 nan 0.000 0.474 119 I N -0.652 120.069 120.570 0.250 0.000 2.286 119 I HA -0.327 3.839 4.170 -0.007 0.000 0.248 119 I C 2.530 178.727 176.117 0.133 0.000 1.115 119 I CA 1.617 63.008 61.300 0.152 0.000 1.392 119 I CB -0.598 37.468 38.000 0.109 0.000 1.065 119 I HN 0.160 nan 8.210 nan 0.000 0.418 120 H N 1.149 120.265 119.070 0.077 0.000 2.319 120 H HA -0.213 4.339 4.556 -0.007 0.000 0.299 120 H C 1.793 177.152 175.328 0.052 0.000 1.092 120 H CA 2.164 58.246 56.048 0.057 0.000 1.302 120 H CB 0.008 29.801 29.762 0.052 0.000 1.373 120 H HN 0.212 nan 8.280 nan 0.000 0.497 121 D N -0.061 120.427 120.400 0.147 0.000 2.144 121 D HA -0.117 4.519 4.640 -0.007 0.000 0.199 121 D C 2.289 178.576 176.300 -0.022 0.000 0.984 121 D CA 1.382 55.416 54.000 0.058 0.000 0.834 121 D CB -0.136 40.722 40.800 0.097 0.000 0.955 121 D HN 0.505 nan 8.370 nan 0.000 0.465 122 I N 0.299 120.872 120.570 0.004 0.000 2.286 122 I HA -0.180 3.986 4.170 -0.007 0.000 0.245 122 I C 2.186 178.287 176.117 -0.028 0.000 1.104 122 I CA 1.094 62.388 61.300 -0.009 0.000 1.397 122 I CB 0.030 38.042 38.000 0.021 0.000 1.072 122 I HN -0.107 nan 8.210 nan 0.000 0.417 123 K N -0.249 120.125 120.400 -0.043 0.000 2.202 123 K HA 0.024 4.340 4.320 -0.007 0.000 0.201 123 K C 1.893 178.430 176.600 -0.106 0.000 1.051 123 K CA 0.575 56.831 56.287 -0.053 0.000 0.977 123 K CB 0.292 32.777 32.500 -0.025 0.000 0.792 123 K HN 0.137 nan 8.250 nan 0.000 0.469 124 E N -0.300 119.766 120.200 -0.222 0.000 2.175 124 E HA 0.145 4.491 4.350 -0.007 0.000 0.195 124 E C 0.883 177.341 176.600 -0.237 0.000 0.934 124 E CA 0.615 56.840 56.400 -0.292 0.000 0.870 124 E CB 0.933 30.290 29.700 -0.571 0.000 0.838 124 E HN 0.279 nan 8.360 nan 0.000 0.474 125 G N 0.502 109.147 108.800 -0.259 0.000 2.368 125 G HA2 0.167 4.123 3.960 -0.007 0.000 0.302 125 G HA3 0.167 4.123 3.960 -0.007 0.000 0.302 125 G C -1.525 173.350 174.900 -0.043 0.000 1.329 125 G CA -0.897 44.136 45.100 -0.112 0.000 0.935 125 G HN 0.000 nan 8.290 nan 0.000 0.590 126 I N 0.942 121.518 120.570 0.010 0.000 2.355 126 I HA 0.401 4.567 4.170 -0.007 0.000 0.288 126 I C 0.474 176.630 176.117 0.064 0.000 0.999 126 I CA -0.254 61.075 61.300 0.050 0.000 1.163 126 I CB 1.582 39.596 38.000 0.023 0.000 1.316 126 I HN 0.746 nan 8.210 nan 0.000 0.454 127 Q N 4.432 124.286 119.800 0.089 0.000 2.463 127 Q HA -0.212 4.124 4.340 -0.007 0.000 0.299 127 Q C 0.928 176.966 176.000 0.063 0.000 1.353 127 Q CA 0.694 56.538 55.803 0.069 0.000 0.828 127 Q CB -1.385 27.386 28.738 0.055 0.000 1.157 127 Q HN 1.236 nan 8.270 nan 0.000 0.436 128 G N -1.415 107.436 108.800 0.084 0.000 2.153 128 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.252 128 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.252 128 G C 0.138 175.065 174.900 0.046 0.000 0.994 128 G CA 0.521 45.660 45.100 0.066 0.000 0.698 128 G HN 0.409 nan 8.290 nan 0.000 0.521 129 T N -0.761 113.818 114.554 0.041 0.000 2.930 129 T HA 0.586 4.931 4.350 -0.007 0.000 0.290 129 T C 1.423 176.129 174.700 0.009 0.000 1.052 129 T CA -0.586 61.529 62.100 0.025 0.000 1.017 129 T CB 1.434 70.320 68.868 0.029 0.000 1.137 129 T HN 0.121 nan 8.240 nan 0.000 0.511 130 L N 1.566 122.791 121.223 0.003 0.000 2.591 130 L HA 0.239 4.575 4.340 -0.007 0.000 0.228 130 L C 0.410 177.273 176.870 -0.011 0.000 1.133 130 L CA 0.130 54.965 54.840 -0.008 0.000 0.880 130 L CB -0.379 41.677 42.059 -0.005 0.000 1.033 130 L HN 0.513 nan 8.230 nan 0.000 0.450 131 N N 0.990 119.688 118.700 -0.004 0.000 2.497 131 N HA 0.194 4.930 4.740 -0.007 0.000 0.271 131 N C -0.477 175.024 175.510 -0.015 0.000 1.142 131 N CA 0.077 53.125 53.050 -0.004 0.000 0.965 131 N CB 0.759 39.250 38.487 0.007 0.000 1.077 131 N HN 0.079 nan 8.380 nan 0.000 0.462 132 K N 1.190 121.578 120.400 -0.020 0.000 2.208 132 K HA 0.603 4.919 4.320 -0.007 0.000 0.247 132 K C -0.604 175.973 176.600 -0.038 0.000 0.953 132 K CA -0.943 55.325 56.287 -0.031 0.000 0.837 132 K CB 1.680 34.163 32.500 -0.029 0.000 1.131 132 K HN 0.514 nan 8.250 nan 0.000 0.431 133 A N 0.640 123.423 122.820 -0.062 0.000 2.388 133 A HA 0.396 4.712 4.320 -0.007 0.000 0.257 133 A C 0.853 178.398 177.584 -0.065 0.000 1.095 133 A CA 0.018 51.979 52.037 -0.126 0.000 0.791 133 A CB 0.249 19.139 19.000 -0.182 0.000 1.029 133 A HN 0.919 nan 8.150 nan 0.000 0.489 134 G N 0.515 109.298 108.800 -0.029 0.000 3.192 134 G HA2 0.479 4.435 3.960 -0.007 0.000 0.239 134 G HA3 0.479 4.435 3.960 -0.007 0.000 0.239 134 G C -0.102 175.050 174.900 0.419 0.000 1.084 134 G CA 0.436 45.666 45.100 0.217 0.000 0.784 134 G HN 1.093 nan 8.290 nan 0.000 0.540 135 F N -2.442 117.569 119.950 0.102 0.000 2.807 135 F HA 0.739 5.262 4.527 -0.008 0.000 0.316 135 F C -1.148 174.634 175.800 -0.029 0.000 1.162 135 F CA -1.624 56.393 58.000 0.029 0.000 0.910 135 F CB 0.823 39.870 39.000 0.078 0.000 1.314 135 F HN -0.094 nan 8.300 nan 0.000 0.454 139 A N 1.590 124.436 122.820 0.044 0.000 2.572 139 A HA 1.090 5.406 4.320 -0.007 0.000 0.295 139 A C -1.150 176.460 177.584 0.043 0.000 1.072 139 A CA -0.206 51.842 52.037 0.018 0.000 0.691 139 A CB 1.685 20.447 19.000 -0.396 0.000 1.291 139 A HN 2.378 nan 8.150 nan 0.000 0.404 140 A N 0.684 123.573 122.820 0.115 0.000 2.566 140 A HA 0.769 5.085 4.320 -0.007 0.000 0.297 140 A C -1.037 176.533 177.584 -0.022 0.000 1.059 140 A CA -0.199 51.862 52.037 0.041 0.000 0.691 140 A CB 1.519 20.531 19.000 0.020 0.000 1.282 140 A HN 0.860 nan 8.150 nan 0.000 0.401 141 D N -0.779 119.480 120.400 -0.234 0.000 3.374 141 D HA 0.189 4.825 4.640 -0.007 0.000 0.259 141 D C 0.630 176.791 176.300 -0.232 0.000 1.376 141 D CA -0.318 53.455 54.000 -0.379 0.000 1.030 141 D CB 0.818 40.965 40.800 -1.088 0.000 1.281 141 D HN 0.487 nan 8.370 nan 0.000 0.637 142 E N 0.308 120.372 120.200 -0.227 0.000 2.070 142 E HA -0.143 4.203 4.350 -0.007 0.000 0.197 142 E C -0.996 175.564 176.600 -0.067 0.000 1.004 142 E CA 1.489 57.827 56.400 -0.104 0.000 0.805 142 E CB -1.219 28.444 29.700 -0.063 0.000 0.744 142 E HN 0.174 nan 8.360 nan 0.000 0.451 143 P HA 0.002 nan 4.420 nan 0.000 0.236 143 P C 0.515 177.803 177.300 -0.020 0.000 1.172 143 P CA 1.239 64.328 63.100 -0.019 0.000 0.759 143 P CB -0.235 31.473 31.700 0.012 0.000 0.843 144 G N 0.188 108.966 108.800 -0.037 0.000 2.642 144 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.231 144 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.231 144 G C -0.495 174.398 174.900 -0.013 0.000 1.338 144 G CA -0.633 44.451 45.100 -0.026 0.000 0.883 144 G HN 0.092 nan 8.290 nan 0.000 0.570 145 I N 2.852 123.419 120.570 -0.005 0.000 2.293 145 I HA 0.247 4.413 4.170 -0.007 0.000 0.299 145 I C 1.781 177.901 176.117 0.005 0.000 1.153 145 I CA 0.616 61.918 61.300 0.003 0.000 1.302 145 I CB -1.091 36.913 38.000 0.006 0.000 1.460 145 I HN 0.841 nan 8.210 nan 0.000 0.552 146 T N 2.436 116.994 114.554 0.007 0.000 2.726 146 T HA 0.188 4.534 4.350 -0.007 0.000 0.294 146 T C 1.297 176.001 174.700 0.007 0.000 1.013 146 T CA -0.344 61.761 62.100 0.008 0.000 0.996 146 T CB 1.533 70.408 68.868 0.011 0.000 1.016 146 T HN 0.353 nan 8.240 nan 0.000 0.529 147 K N 0.289 120.693 120.400 0.007 0.000 2.032 147 K HA -0.088 4.228 4.320 -0.007 0.000 0.209 147 K C 2.019 178.619 176.600 -0.000 0.000 1.048 147 K CA 1.912 58.203 56.287 0.006 0.000 0.927 147 K CB -0.429 32.077 32.500 0.009 0.000 0.712 147 K HN 0.598 nan 8.250 nan 0.000 0.441 148 D N -0.565 119.832 120.400 -0.005 0.000 2.149 148 D HA -0.087 4.549 4.640 -0.007 0.000 0.201 148 D C 1.840 178.124 176.300 -0.027 0.000 0.972 148 D CA 0.715 54.701 54.000 -0.023 0.000 0.835 148 D CB -0.085 40.697 40.800 -0.029 0.000 0.966 148 D HN -0.074 nan 8.370 nan 0.000 0.476 149 V N 1.027 120.936 119.914 -0.009 0.000 2.343 149 V HA -0.213 3.903 4.120 -0.007 0.000 0.247 149 V C 2.445 178.545 176.094 0.009 0.000 1.051 149 V CA 1.696 63.997 62.300 0.001 0.000 1.036 149 V CB -0.361 31.470 31.823 0.012 0.000 0.654 149 V HN 0.222 nan 8.190 nan 0.000 0.451 150 E N 0.108 120.313 120.200 0.008 0.000 2.077 150 E HA -0.265 4.081 4.350 -0.007 0.000 0.193 150 E C 2.266 178.874 176.600 0.013 0.000 0.989 150 E CA 1.368 57.776 56.400 0.013 0.000 0.800 150 E CB -0.038 29.668 29.700 0.010 0.000 0.746 150 E HN 0.561 nan 8.360 nan 0.000 0.452 151 K N -0.104 120.296 120.400 0.000 0.000 2.063 151 K HA -0.131 4.185 4.320 -0.007 0.000 0.208 151 K C 2.112 178.712 176.600 -0.001 0.000 1.048 151 K CA 1.419 57.701 56.287 -0.009 0.000 0.928 151 K CB 0.031 32.512 32.500 -0.031 0.000 0.713 151 K HN 0.059 nan 8.250 nan 0.000 0.442 152 V N 1.517 121.436 119.914 0.008 0.000 2.358 152 V HA -0.215 3.900 4.120 -0.007 0.000 0.246 152 V C 2.109 178.286 176.094 0.138 0.000 1.047 152 V CA 1.490 63.837 62.300 0.079 0.000 1.035 152 V CB -0.377 31.486 31.823 0.068 0.000 0.658 152 V HN 0.260 nan 8.190 nan 0.000 0.452 153 I N -0.259 120.361 120.570 0.083 0.000 2.179 153 I HA -0.245 3.921 4.170 -0.007 0.000 0.242 153 I C 2.747 178.913 176.117 0.083 0.000 1.088 153 I CA 1.656 63.004 61.300 0.080 0.000 1.357 153 I CB -0.442 37.588 38.000 0.051 0.000 1.051 153 I HN 0.194 nan 8.210 nan 0.000 0.409 154 R N 0.653 121.190 120.500 0.061 0.000 2.148 154 R HA -0.078 4.258 4.340 -0.007 0.000 0.227 154 R C 2.370 178.708 176.300 0.064 0.000 1.103 154 R CA 1.279 57.409 56.100 0.050 0.000 0.983 154 R CB -0.372 29.945 30.300 0.029 0.000 0.874 154 R HN 0.379 nan 8.270 nan 0.000 0.451 155 A N 1.217 124.086 122.820 0.081 0.000 1.929 155 A HA 0.003 4.319 4.320 -0.007 0.000 0.216 155 A C 2.349 180.076 177.584 0.239 0.000 1.176 155 A CA 1.305 53.392 52.037 0.082 0.000 0.628 155 A CB -0.383 18.591 19.000 -0.043 0.000 0.816 155 A HN 0.345 nan 8.150 nan 0.000 0.444 156 A N 0.074 123.080 122.820 0.310 0.000 1.933 156 A HA 0.148 4.464 4.320 -0.007 0.000 0.218 156 A C 2.464 180.139 177.584 0.153 0.000 1.175 156 A CA 1.985 54.179 52.037 0.261 0.000 0.628 156 A CB -0.923 18.166 19.000 0.148 0.000 0.814 156 A HN 1.003 nan 8.150 nan 0.000 0.444 157 A N 0.022 122.908 122.820 0.110 0.000 1.902 157 A HA -0.092 4.224 4.320 -0.007 0.000 0.217 157 A C 2.109 179.733 177.584 0.067 0.000 1.181 157 A CA 1.538 53.617 52.037 0.070 0.000 0.623 157 A CB -0.595 18.436 19.000 0.052 0.000 0.818 157 A HN 0.510 nan 8.150 nan 0.000 0.443 158 I N -0.282 120.334 120.570 0.076 0.000 2.179 158 I HA -0.273 3.893 4.170 -0.007 0.000 0.242 158 I C 2.975 179.139 176.117 0.078 0.000 1.088 158 I CA 1.066 62.403 61.300 0.062 0.000 1.357 158 I CB -0.383 37.645 38.000 0.046 0.000 1.051 158 I HN 0.351 nan 8.210 nan 0.000 0.409 159 A N 0.802 123.698 122.820 0.126 0.000 1.933 159 A HA -0.271 4.045 4.320 -0.007 0.000 0.218 159 A C 2.199 179.834 177.584 0.085 0.000 1.175 159 A CA 2.154 54.274 52.037 0.139 0.000 0.628 159 A CB -0.999 18.150 19.000 0.248 0.000 0.814 159 A HN 0.581 nan 8.150 nan 0.000 0.444 160 N N -0.273 118.468 118.700 0.068 0.000 2.106 160 N HA -0.159 4.577 4.740 -0.007 0.000 0.188 160 N C 1.640 177.163 175.510 0.022 0.000 1.029 160 N CA 1.495 54.563 53.050 0.030 0.000 0.848 160 N CB -0.192 38.307 38.487 0.019 0.000 1.007 160 N HN 0.497 nan 8.380 nan 0.000 0.423 161 K N 0.113 120.530 120.400 0.028 0.000 2.211 161 K HA -0.108 4.208 4.320 -0.007 0.000 0.203 161 K C 1.677 178.291 176.600 0.023 0.000 1.050 161 K CA 0.868 57.167 56.287 0.021 0.000 0.945 161 K CB 0.076 32.589 32.500 0.022 0.000 0.732 161 K HN 0.195 nan 8.250 nan 0.000 0.451 162 E N -0.041 120.179 120.200 0.032 0.000 2.042 162 E HA -0.086 4.260 4.350 -0.007 0.000 0.189 162 E C 1.774 178.391 176.600 0.028 0.000 0.974 162 E CA 1.630 58.048 56.400 0.031 0.000 0.806 162 E CB 0.232 29.957 29.700 0.041 0.000 0.769 162 E HN 0.317 nan 8.360 nan 0.000 0.451 163 T N -2.456 112.117 114.554 0.032 0.000 3.022 163 T HA 0.171 4.516 4.350 -0.007 0.000 0.250 163 T C 0.541 175.253 174.700 0.020 0.000 1.060 163 T CA 0.033 62.150 62.100 0.028 0.000 1.013 163 T CB 0.231 69.121 68.868 0.036 0.000 0.982 163 T HN 0.009 nan 8.240 nan 0.000 0.508 164 K N 0.293 120.699 120.400 0.010 0.000 3.500 164 K HA -0.127 4.189 4.320 -0.007 0.000 0.313 164 K C 0.459 177.043 176.600 -0.026 0.000 1.338 164 K CA 0.906 57.190 56.287 -0.006 0.000 0.963 164 K CB -2.978 29.523 32.500 0.002 0.000 1.267 164 K HN 0.737 nan 8.250 nan 0.000 0.448 165 V N -0.182 119.725 119.914 -0.013 0.000 2.686 165 V HA 0.429 4.545 4.120 -0.007 0.000 0.295 165 V C -1.573 174.448 176.094 -0.122 0.000 1.055 165 V CA -1.346 60.938 62.300 -0.026 0.000 1.050 165 V CB 0.873 32.719 31.823 0.039 0.000 0.984 165 V HN -0.084 nan 8.190 nan 0.000 0.482 166 P HA 0.455 nan 4.420 nan 0.000 0.275 166 P C -0.706 176.460 177.300 -0.222 0.000 1.266 166 P CA -0.434 62.338 63.100 -0.547 0.000 0.793 166 P CB 1.019 31.741 31.700 -1.629 0.000 1.074 167 I N 0.711 121.220 120.570 -0.101 0.000 2.418 167 I HA 0.376 4.542 4.170 -0.007 0.000 0.287 167 I C 0.187 176.446 176.117 0.237 0.000 1.008 167 I CA -0.755 60.603 61.300 0.097 0.000 1.104 167 I CB 1.337 39.378 38.000 0.069 0.000 1.264 167 I HN 0.097 nan 8.210 nan 0.000 0.438 168 I N 5.308 126.019 120.570 0.235 0.000 2.392 168 I HA 0.390 4.556 4.170 -0.007 0.000 0.295 168 I C 0.347 176.540 176.117 0.128 0.000 0.985 168 I CA -0.351 61.040 61.300 0.152 0.000 1.221 168 I CB 1.978 39.990 38.000 0.021 0.000 1.366 168 I HN 0.561 nan 8.210 nan 0.000 0.467 169 T N 1.363 115.963 114.554 0.076 0.000 2.912 169 T HA 0.439 4.785 4.350 -0.007 0.000 0.288 169 T C -0.860 173.866 174.700 0.043 0.000 1.030 169 T CA -0.713 61.434 62.100 0.078 0.000 1.020 169 T CB 1.599 70.490 68.868 0.039 0.000 1.056 169 T HN 0.651 nan 8.240 nan 0.000 0.480 170 H N 1.119 120.200 119.070 0.019 0.000 2.476 170 H HA 0.656 5.207 4.556 -0.009 0.000 0.328 170 H C -0.284 175.044 175.328 0.000 0.000 1.073 170 H CA -0.215 55.835 56.048 0.004 0.000 1.229 170 H CB 1.000 30.955 29.762 0.322 0.000 1.432 170 H HN 0.943 nan 8.280 nan 0.000 0.477 171 S N 4.084 119.599 115.700 -0.308 0.000 2.627 171 S HA 0.281 4.747 4.470 -0.007 0.000 0.283 171 S C -0.934 173.505 174.600 -0.268 0.000 1.127 171 S CA -1.289 56.805 58.200 -0.176 0.000 0.863 171 S CB 1.591 64.734 63.200 -0.096 0.000 1.121 171 S HN 0.752 nan 8.310 nan 0.000 0.479 172 N N 0.678 119.267 118.700 -0.184 0.000 2.414 172 N HA 0.349 5.085 4.740 -0.007 0.000 0.256 172 N C 1.085 176.462 175.510 -0.221 0.000 1.029 172 N CA 0.032 52.958 53.050 -0.207 0.000 0.948 172 N CB 1.574 39.975 38.487 -0.143 0.000 1.102 172 N HN 0.812 nan 8.380 nan 0.000 0.496 173 A N 3.893 126.496 122.820 -0.362 0.000 2.076 173 A HA -0.151 4.165 4.320 -0.007 0.000 0.220 173 A C 1.007 178.285 177.584 -0.510 0.000 1.160 173 A CA 1.209 53.002 52.037 -0.407 0.000 0.653 173 A CB -0.374 18.300 19.000 -0.543 0.000 0.801 173 A HN 0.799 nan 8.150 nan 0.000 0.455 174 H N -1.063 117.906 119.070 -0.168 0.000 2.549 174 H HA 0.100 4.650 4.556 -0.010 0.000 0.279 174 H C 0.549 175.744 175.328 -0.223 0.000 1.018 174 H CA 0.748 56.673 56.048 -0.204 0.000 1.175 174 H CB -0.263 29.421 29.762 -0.129 0.000 1.485 174 H HN 0.960 nan 8.280 nan 0.000 0.543 175 N N -0.155 118.456 118.700 -0.148 0.000 2.387 175 N HA -0.001 4.735 4.740 -0.007 0.000 0.259 175 N C -0.263 175.174 175.510 -0.122 0.000 1.369 175 N CA -0.293 52.685 53.050 -0.119 0.000 0.867 175 N CB 0.597 39.046 38.487 -0.064 0.000 1.341 175 N HN -0.197 nan 8.380 nan 0.000 0.495 176 N N -0.098 118.486 118.700 -0.193 0.000 2.900 176 N HA -0.208 4.528 4.740 -0.007 0.000 0.240 176 N C 0.918 176.467 175.510 0.065 0.000 0.953 176 N CA 1.843 54.871 53.050 -0.036 0.000 0.950 176 N CB -1.561 36.909 38.487 -0.029 0.000 1.102 176 N HN 0.723 nan 8.380 nan 0.000 0.593 177 T N -3.380 111.187 114.554 0.021 0.000 2.833 177 T HA -0.054 4.292 4.350 -0.007 0.000 0.269 177 T C 2.005 176.730 174.700 0.041 0.000 1.054 177 T CA 1.626 63.737 62.100 0.018 0.000 1.135 177 T CB -0.641 68.218 68.868 -0.015 0.000 0.869 177 T HN 0.365 nan 8.240 nan 0.000 0.466 178 G N 1.349 110.195 108.800 0.077 0.000 2.402 178 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.216 178 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.216 178 G C 1.429 176.344 174.900 0.024 0.000 1.162 178 G CA 0.778 45.902 45.100 0.041 0.000 0.777 178 G HN 0.459 nan 8.290 nan 0.000 0.539 179 L N 0.456 121.731 121.223 0.086 0.000 2.093 179 L HA 0.056 4.392 4.340 -0.007 0.000 0.208 179 L C 2.604 179.494 176.870 0.033 0.000 1.085 179 L CA 1.618 56.482 54.840 0.040 0.000 0.755 179 L CB -0.245 41.895 42.059 0.136 0.000 0.904 179 L HN 0.102 nan 8.230 nan 0.000 0.435 180 E N -0.537 119.690 120.200 0.045 0.000 2.072 180 E HA -0.218 4.128 4.350 -0.007 0.000 0.191 180 E C 2.136 178.748 176.600 0.020 0.000 0.985 180 E CA 1.090 57.506 56.400 0.027 0.000 0.801 180 E CB -0.240 29.475 29.700 0.024 0.000 0.750 180 E HN 0.648 nan 8.360 nan 0.000 0.452 181 Q N 0.706 120.518 119.800 0.021 0.000 2.030 181 Q HA -0.220 4.116 4.340 -0.007 0.000 0.204 181 Q C 2.325 178.334 176.000 0.016 0.000 0.986 181 Q CA 1.787 57.603 55.803 0.021 0.000 0.843 181 Q CB -0.185 28.566 28.738 0.021 0.000 0.904 181 Q HN 0.300 nan 8.270 nan 0.000 0.420 182 Q N 0.696 120.498 119.800 0.005 0.000 2.096 182 Q HA -0.243 4.093 4.340 -0.007 0.000 0.204 182 Q C 2.178 178.177 176.000 -0.001 0.000 0.982 182 Q CA 1.405 57.206 55.803 -0.004 0.000 0.850 182 Q CB -0.040 28.682 28.738 -0.027 0.000 0.901 182 Q HN 0.226 nan 8.270 nan 0.000 0.422 183 R N 0.173 120.674 120.500 0.001 0.000 2.080 183 R HA -0.164 4.172 4.340 -0.007 0.000 0.236 183 R C 2.279 178.583 176.300 0.007 0.000 1.137 183 R CA 1.874 57.976 56.100 0.003 0.000 0.943 183 R CB -0.415 29.890 30.300 0.007 0.000 0.846 183 R HN 0.347 nan 8.270 nan 0.000 0.431 184 I N 1.012 121.590 120.570 0.012 0.000 2.208 184 I HA -0.316 3.850 4.170 -0.007 0.000 0.245 184 I C 2.333 178.460 176.117 0.018 0.000 1.097 184 I CA 1.248 62.558 61.300 0.015 0.000 1.363 184 I CB -0.247 37.765 38.000 0.019 0.000 1.051 184 I HN 0.250 nan 8.210 nan 0.000 0.413 185 L N 0.199 121.434 121.223 0.020 0.000 2.046 185 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 185 L C 2.847 179.726 176.870 0.015 0.000 1.077 185 L CA 2.004 56.858 54.840 0.022 0.000 0.747 185 L CB -0.997 41.078 42.059 0.027 0.000 0.896 185 L HN 0.441 nan 8.230 nan 0.000 0.432 186 T N -3.564 110.995 114.554 0.008 0.000 2.857 186 T HA -0.159 4.187 4.350 -0.007 0.000 0.266 186 T C 1.620 176.322 174.700 0.003 0.000 1.048 186 T CA 0.929 63.030 62.100 0.002 0.000 1.139 186 T CB -0.320 68.544 68.868 -0.005 0.000 0.874 186 T HN 0.317 nan 8.240 nan 0.000 0.455 187 E N 0.951 121.154 120.200 0.005 0.000 2.160 187 E HA -0.125 4.221 4.350 -0.007 0.000 0.195 187 E C 2.243 178.848 176.600 0.008 0.000 0.991 187 E CA 0.962 57.365 56.400 0.005 0.000 0.810 187 E CB -0.026 29.678 29.700 0.006 0.000 0.742 187 E HN 0.541 nan 8.360 nan 0.000 0.466 188 E N -0.759 119.447 120.200 0.011 0.000 2.435 188 E HA -0.015 4.331 4.350 -0.007 0.000 0.195 188 E C 0.987 177.594 176.600 0.012 0.000 1.029 188 E CA 0.672 57.080 56.400 0.014 0.000 0.865 188 E CB 0.890 30.602 29.700 0.020 0.000 0.833 188 E HN 0.372 nan 8.360 nan 0.000 0.510 189 G N 0.878 109.684 108.800 0.009 0.000 2.135 189 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.183 189 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.183 189 G C 0.121 175.024 174.900 0.006 0.000 1.004 189 G CA 0.076 45.180 45.100 0.006 0.000 0.677 189 G HN 0.099 nan 8.290 nan 0.000 0.512 190 V N 1.325 121.243 119.914 0.007 0.000 2.461 190 V HA 0.388 4.504 4.120 -0.007 0.000 0.275 190 V C 0.685 176.777 176.094 -0.003 0.000 1.047 190 V CA -0.622 61.680 62.300 0.004 0.000 0.955 190 V CB 1.652 33.482 31.823 0.011 0.000 0.988 190 V HN 0.404 nan 8.190 nan 0.000 0.471 191 D N 7.315 127.710 120.400 -0.008 0.000 2.472 191 D HA 0.046 4.682 4.640 -0.007 0.000 0.248 191 D C -1.425 174.868 176.300 -0.012 0.000 1.174 191 D CA -1.466 52.526 54.000 -0.013 0.000 0.883 191 D CB 1.642 42.433 40.800 -0.015 0.000 1.149 191 D HN 0.230 nan 8.370 nan 0.000 0.488 192 P HA -0.092 nan 4.420 nan 0.000 0.217 192 P C 1.169 178.451 177.300 -0.030 0.000 1.151 192 P CA 1.377 64.459 63.100 -0.030 0.000 0.849 192 P CB 0.110 31.777 31.700 -0.056 0.000 0.787 193 G N -0.877 107.898 108.800 -0.043 0.000 2.776 193 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.209 193 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.209 193 G C 1.273 176.272 174.900 0.164 0.000 1.145 193 G CA 0.251 45.335 45.100 -0.026 0.000 0.791 193 G HN 0.214 nan 8.290 nan 0.000 0.530 194 K N 0.207 120.650 120.400 0.072 0.000 2.437 194 K HA 0.323 4.639 4.320 -0.007 0.000 0.205 194 K C -0.116 176.506 176.600 0.037 0.000 1.026 194 K CA -0.076 56.182 56.287 -0.047 0.000 1.153 194 K CB 0.496 32.926 32.500 -0.116 0.000 0.863 194 K HN 0.321 nan 8.250 nan 0.000 0.502 195 I N 1.422 122.152 120.570 0.267 0.000 2.465 195 I HA 0.235 4.401 4.170 -0.007 0.000 0.291 195 I C -0.861 175.501 176.117 0.408 0.000 1.014 195 I CA -1.247 60.224 61.300 0.285 0.000 1.093 195 I CB 1.898 39.969 38.000 0.118 0.000 1.267 195 I HN -0.226 nan 8.210 nan 0.000 0.431 196 L N 7.850 129.262 121.223 0.315 0.000 2.294 196 L HA 0.511 4.847 4.340 -0.007 0.000 0.283 196 L C -0.702 176.169 176.870 0.001 0.000 1.015 196 L CA -0.258 54.612 54.840 0.050 0.000 0.831 196 L CB 0.753 42.627 42.059 -0.308 0.000 1.217 196 L HN 0.346 nan 8.230 nan 0.000 0.420 197 I N 5.330 125.884 120.570 -0.027 0.000 2.308 197 I HA 0.289 4.455 4.170 -0.007 0.000 0.293 197 I C 1.109 177.145 176.117 -0.134 0.000 1.078 197 I CA 0.071 61.328 61.300 -0.072 0.000 1.292 197 I CB 0.307 38.255 38.000 -0.086 0.000 1.423 197 I HN 0.727 nan 8.210 nan 0.000 0.493 198 G N 5.009 113.688 108.800 -0.202 0.000 2.507 198 G HA2 0.306 4.262 3.960 -0.007 0.000 0.271 198 G HA3 0.306 4.262 3.960 -0.007 0.000 0.271 198 G C 0.294 174.950 174.900 -0.406 0.000 1.189 198 G CA -0.068 44.799 45.100 -0.389 0.000 0.859 198 G HN 0.820 nan 8.290 nan 0.000 0.542 199 H N -0.808 118.143 119.070 -0.198 0.000 2.992 199 H HA -0.119 4.432 4.556 -0.008 0.000 0.266 199 H C 1.456 176.636 175.328 -0.246 0.000 1.200 199 H CA 0.533 56.414 56.048 -0.277 0.000 1.135 199 H CB -1.613 27.897 29.762 -0.420 0.000 1.282 199 H HN 0.301 nan 8.280 nan 0.000 0.351 200 L N 0.160 121.325 121.223 -0.098 0.000 2.376 200 L HA 0.107 4.443 4.340 -0.007 0.000 0.219 200 L C 2.604 179.410 176.870 -0.106 0.000 1.133 200 L CA 1.894 56.676 54.840 -0.097 0.000 0.816 200 L CB -0.472 41.516 42.059 -0.119 0.000 0.933 200 L HN 0.546 nan 8.230 nan 0.000 0.449 201 G N -1.387 107.342 108.800 -0.117 0.000 2.625 201 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.214 201 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.214 201 G C 0.965 175.772 174.900 -0.156 0.000 1.132 201 G CA 0.293 45.304 45.100 -0.148 0.000 0.782 201 G HN 0.325 nan 8.290 nan 0.000 0.538 202 D N -0.390 119.916 120.400 -0.156 0.000 2.349 202 D HA 0.085 4.721 4.640 -0.007 0.000 0.224 202 D C 0.969 177.217 176.300 -0.087 0.000 1.029 202 D CA 0.567 54.486 54.000 -0.134 0.000 0.879 202 D CB 0.477 41.132 40.800 -0.242 0.000 0.906 202 D HN 0.234 nan 8.370 nan 0.000 0.528 203 T N -0.988 113.511 114.554 -0.091 0.000 2.916 203 T HA 0.184 4.530 4.350 -0.007 0.000 0.292 203 T C 0.185 174.884 174.700 -0.001 0.000 1.055 203 T CA -0.717 61.375 62.100 -0.013 0.000 1.009 203 T CB 1.961 70.796 68.868 -0.054 0.000 1.118 203 T HN -0.380 nan 8.240 nan 0.000 0.497 204 D N 1.319 121.736 120.400 0.028 0.000 2.183 204 D HA 0.040 4.676 4.640 -0.007 0.000 0.205 204 D C 0.757 177.064 176.300 0.012 0.000 0.962 204 D CA 0.571 54.578 54.000 0.012 0.000 0.849 204 D CB -0.045 40.765 40.800 0.016 0.000 0.978 204 D HN 0.482 nan 8.370 nan 0.000 0.488 205 N N 1.411 120.129 118.700 0.031 0.000 2.380 205 N HA -0.093 4.643 4.740 -0.007 0.000 0.292 205 N C 0.949 176.479 175.510 0.034 0.000 1.302 205 N CA 0.072 53.147 53.050 0.041 0.000 1.007 205 N CB -0.080 38.446 38.487 0.064 0.000 1.408 205 N HN 0.185 nan 8.380 nan 0.000 0.487 206 I N 2.330 122.896 120.570 -0.006 0.000 2.546 206 I HA -0.193 3.973 4.170 -0.007 0.000 0.255 206 I C 1.303 177.373 176.117 -0.079 0.000 1.163 206 I CA 0.832 62.099 61.300 -0.056 0.000 1.457 206 I CB 0.207 38.172 38.000 -0.059 0.000 1.092 206 I HN 0.424 nan 8.210 nan 0.000 0.434 207 D N -0.220 120.166 120.400 -0.024 0.000 2.117 207 D HA -0.253 4.383 4.640 -0.007 0.000 0.198 207 D C 1.814 178.115 176.300 0.002 0.000 0.982 207 D CA 1.340 55.330 54.000 -0.017 0.000 0.828 207 D CB -0.322 40.487 40.800 0.015 0.000 0.967 207 D HN 0.401 nan 8.370 nan 0.000 0.464 208 Y N 1.700 121.954 120.300 -0.078 0.000 2.200 208 Y HA -0.126 4.423 4.550 -0.002 0.000 0.290 208 Y C 2.197 178.035 175.900 -0.104 0.000 1.137 208 Y CA 1.040 59.093 58.100 -0.079 0.000 1.163 208 Y CB -0.409 38.009 38.460 -0.069 0.000 0.988 208 Y HN -0.120 nan 8.280 nan 0.000 0.518 209 I N 0.145 120.579 120.570 -0.227 0.000 2.179 209 I HA -0.315 3.851 4.170 -0.007 0.000 0.242 209 I C 2.335 178.240 176.117 -0.354 0.000 1.088 209 I CA 1.652 62.757 61.300 -0.326 0.000 1.357 209 I CB -0.450 37.427 38.000 -0.206 0.000 1.051 209 I HN 0.078 nan 8.210 nan 0.000 0.409 210 K N 0.757 120.948 120.400 -0.349 0.000 2.147 210 K HA -0.226 4.090 4.320 -0.007 0.000 0.205 210 K C 2.135 178.596 176.600 -0.231 0.000 1.049 210 K CA 1.252 57.282 56.287 -0.429 0.000 0.936 210 K CB -0.109 32.134 32.500 -0.429 0.000 0.722 210 K HN 0.083 nan 8.250 nan 0.000 0.446 211 K N 1.192 121.472 120.400 -0.200 0.000 2.044 211 K HA -0.160 4.156 4.320 -0.007 0.000 0.210 211 K C 1.796 178.298 176.600 -0.165 0.000 1.049 211 K CA 1.394 57.594 56.287 -0.146 0.000 0.927 211 K CB -0.126 32.293 32.500 -0.134 0.000 0.713 211 K HN -0.022 nan 8.250 nan 0.000 0.443 212 I N 0.496 120.908 120.570 -0.263 0.000 2.286 212 I HA -0.232 3.934 4.170 -0.007 0.000 0.248 212 I C 2.183 178.211 176.117 -0.149 0.000 1.115 212 I CA 1.398 62.563 61.300 -0.225 0.000 1.392 212 I CB -0.364 37.453 38.000 -0.306 0.000 1.065 212 I HN 0.246 nan 8.210 nan 0.000 0.418 213 A N 0.022 122.758 122.820 -0.139 0.000 1.898 213 A HA -0.209 4.107 4.320 -0.007 0.000 0.216 213 A C 1.993 179.589 177.584 0.020 0.000 1.181 213 A CA 1.891 53.901 52.037 -0.045 0.000 0.620 213 A CB -0.642 18.370 19.000 0.020 0.000 0.819 213 A HN 0.348 nan 8.150 nan 0.000 0.442 214 D N -0.126 120.301 120.400 0.045 0.000 2.218 214 D HA -0.101 4.535 4.640 -0.007 0.000 0.204 214 D C 1.579 177.868 176.300 -0.020 0.000 0.976 214 D CA 1.127 55.152 54.000 0.042 0.000 0.853 214 D CB -0.183 40.643 40.800 0.043 0.000 0.939 214 D HN 0.500 nan 8.370 nan 0.000 0.481 215 K N -0.708 119.665 120.400 -0.046 0.000 2.459 215 K HA 0.169 4.485 4.320 -0.007 0.000 0.193 215 K C 1.091 177.648 176.600 -0.072 0.000 1.030 215 K CA 0.515 56.769 56.287 -0.054 0.000 1.026 215 K CB 0.780 33.247 32.500 -0.056 0.000 0.809 215 K HN 0.148 nan 8.250 nan 0.000 0.504 216 G N 1.549 110.290 108.800 -0.098 0.000 2.168 216 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.197 216 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.197 216 G C 0.032 174.798 174.900 -0.222 0.000 0.997 216 G CA 0.174 45.187 45.100 -0.146 0.000 0.658 216 G HN 0.344 nan 8.290 nan 0.000 0.513 217 S N -0.123 115.463 115.700 -0.190 0.000 2.608 217 S HA 0.809 5.275 4.470 -0.007 0.000 0.291 217 S C 0.004 174.459 174.600 -0.241 0.000 1.146 217 S CA -0.949 57.140 58.200 -0.186 0.000 1.043 217 S CB 1.582 64.747 63.200 -0.059 0.000 1.037 217 S HN 0.381 nan 8.310 nan 0.000 0.520 218 F N 1.364 121.284 119.950 -0.050 0.000 2.471 218 F HA 0.337 4.860 4.527 -0.008 0.000 0.353 218 F C 0.708 176.422 175.800 -0.144 0.000 1.113 218 F CA -0.766 57.165 58.000 -0.115 0.000 1.262 218 F CB 0.442 39.318 39.000 -0.206 0.000 1.146 218 F HN 0.517 nan 8.300 nan 0.000 0.578 219 I N 0.299 120.888 120.570 0.032 0.000 2.336 219 I HA 0.607 4.773 4.170 -0.007 0.000 0.292 219 I C 0.330 176.400 176.117 -0.078 0.000 0.991 219 I CA -0.749 60.514 61.300 -0.062 0.000 1.227 219 I CB 1.401 39.340 38.000 -0.102 0.000 1.366 219 I HN 0.629 nan 8.210 nan 0.000 0.466 220 G N 7.573 116.309 108.800 -0.106 0.000 2.639 220 G HA2 0.454 4.410 3.960 -0.007 0.000 0.312 220 G HA3 0.454 4.410 3.960 -0.007 0.000 0.312 220 G C -0.060 174.787 174.900 -0.089 0.000 0.911 220 G CA -0.598 44.434 45.100 -0.113 0.000 1.410 220 G HN 0.670 nan 8.290 nan 0.000 0.469 221 L N 2.984 124.165 121.223 -0.070 0.000 2.466 221 L HA 0.261 4.597 4.340 -0.007 0.000 0.248 221 L C 0.127 177.002 176.870 0.008 0.000 1.240 221 L CA -0.500 54.312 54.840 -0.048 0.000 1.180 221 L CB 0.320 42.380 42.059 0.001 0.000 1.413 221 L HN 0.565 nan 8.230 nan 0.000 0.406 222 D N -0.738 119.655 120.400 -0.012 0.000 2.540 222 D HA 0.043 4.679 4.640 -0.007 0.000 0.229 222 D C 0.908 177.244 176.300 0.060 0.000 1.250 222 D CA -0.329 53.686 54.000 0.026 0.000 0.817 222 D CB 0.388 41.170 40.800 -0.031 0.000 1.060 222 D HN 0.184 nan 8.370 nan 0.000 0.508 223 R N 0.080 120.599 120.500 0.031 0.000 2.727 223 R HA 0.204 4.540 4.340 -0.007 0.000 0.410 223 R C -0.762 175.602 176.300 0.108 0.000 1.101 223 R CA -0.655 55.486 56.100 0.069 0.000 1.045 223 R CB 0.138 30.399 30.300 -0.066 0.000 1.380 223 R HN 0.069 nan 8.270 nan 0.000 0.587 224 Y N 0.142 120.539 120.300 0.162 0.000 2.650 224 Y HA 0.041 4.588 4.550 -0.005 0.000 0.331 224 Y C 1.676 177.804 175.900 0.380 0.000 1.165 224 Y CA 1.976 60.198 58.100 0.203 0.000 1.473 224 Y CB 1.007 39.559 38.460 0.153 0.000 1.224 224 Y HN 0.547 nan 8.280 nan 0.000 0.533 225 G N 2.569 111.597 108.800 0.380 0.000 2.339 225 G HA2 -0.248 3.707 3.960 -0.007 0.000 0.209 225 G HA3 -0.248 3.707 3.960 -0.007 0.000 0.209 225 G C -0.048 174.866 174.900 0.024 0.000 1.015 225 G CA -0.389 44.930 45.100 0.366 0.000 0.635 225 G HN 0.509 nan 8.290 nan 0.000 0.499 226 L N 2.689 123.777 121.223 -0.225 0.000 2.395 226 L HA 0.311 4.647 4.340 -0.007 0.000 0.268 226 L C 0.837 177.565 176.870 -0.237 0.000 1.223 226 L CA -0.583 53.999 54.840 -0.429 0.000 1.093 226 L CB 0.569 42.355 42.059 -0.455 0.000 1.349 226 L HN 0.055 nan 8.230 nan 0.000 0.427 227 D N 1.449 121.739 120.400 -0.183 0.000 2.263 227 D HA -0.159 4.477 4.640 -0.007 0.000 0.208 227 D C 2.144 178.342 176.300 -0.170 0.000 0.971 227 D CA 1.061 54.988 54.000 -0.122 0.000 0.867 227 D CB 0.224 40.983 40.800 -0.067 0.000 0.929 227 D HN 0.618 nan 8.370 nan 0.000 0.492 228 L N -2.730 118.304 121.223 -0.315 0.000 2.201 228 L HA 0.011 4.347 4.340 -0.007 0.000 0.212 228 L C 1.971 178.636 176.870 -0.342 0.000 1.105 228 L CA 1.080 55.696 54.840 -0.374 0.000 0.775 228 L CB -0.680 41.069 42.059 -0.517 0.000 0.913 228 L HN -0.149 nan 8.230 nan 0.000 0.440 229 F N 0.162 120.046 119.950 -0.110 0.000 2.220 229 F HA 0.296 4.818 4.527 -0.008 0.000 0.290 229 F C 0.570 176.333 175.800 -0.063 0.000 1.080 229 F CA -0.034 57.918 58.000 -0.080 0.000 1.318 229 F CB 0.424 39.347 39.000 -0.128 0.000 1.063 229 F HN 0.040 nan 8.300 nan 0.000 0.498 230 L N 0.223 121.488 121.223 0.071 0.000 2.705 230 L HA 0.385 4.721 4.340 -0.007 0.000 0.260 230 L C -2.768 174.070 176.870 -0.053 0.000 0.921 230 L CA -1.912 52.926 54.840 -0.003 0.000 0.948 230 L CB 1.669 43.717 42.059 -0.018 0.000 1.427 230 L HN -0.318 nan 8.230 nan 0.000 0.432 231 P HA 0.074 nan 4.420 nan 0.000 0.269 231 P C 0.964 178.234 177.300 -0.049 0.000 1.215 231 P CA -0.120 62.954 63.100 -0.042 0.000 0.780 231 P CB 0.913 32.594 31.700 -0.031 0.000 0.898 232 V N 1.718 121.628 119.914 -0.006 0.000 2.282 232 V HA -0.285 3.831 4.120 -0.007 0.000 0.249 232 V C 2.313 178.391 176.094 -0.026 0.000 1.057 232 V CA 2.681 65.005 62.300 0.040 0.000 1.032 232 V CB -1.440 30.452 31.823 0.114 0.000 0.645 232 V HN 0.647 nan 8.190 nan 0.000 0.447 233 D N 0.381 120.744 120.400 -0.060 0.000 2.144 233 D HA -0.215 4.421 4.640 -0.007 0.000 0.200 233 D C 1.901 178.126 176.300 -0.124 0.000 0.978 233 D CA 1.407 55.332 54.000 -0.125 0.000 0.833 233 D CB -0.456 40.303 40.800 -0.069 0.000 0.961 233 D HN 0.382 nan 8.370 nan 0.000 0.470 234 K N -0.038 120.316 120.400 -0.078 0.000 2.228 234 K HA 0.072 4.388 4.320 -0.007 0.000 0.202 234 K C 2.431 178.983 176.600 -0.080 0.000 1.051 234 K CA 0.247 56.498 56.287 -0.061 0.000 0.960 234 K CB 0.155 32.630 32.500 -0.041 0.000 0.743 234 K HN 0.134 nan 8.250 nan 0.000 0.458 235 R N 0.789 121.214 120.500 -0.124 0.000 2.075 235 R HA -0.053 4.283 4.340 -0.007 0.000 0.232 235 R C 1.882 178.147 176.300 -0.059 0.000 1.126 235 R CA 1.371 57.359 56.100 -0.186 0.000 0.963 235 R CB -0.285 29.723 30.300 -0.487 0.000 0.858 235 R HN 0.298 nan 8.270 nan 0.000 0.435 236 N N 0.468 119.122 118.700 -0.076 0.000 2.120 236 N HA -0.177 4.559 4.740 -0.007 0.000 0.188 236 N C 1.528 177.007 175.510 -0.052 0.000 1.024 236 N CA 1.065 53.995 53.050 -0.200 0.000 0.852 236 N CB 0.039 37.966 38.487 -0.934 0.000 1.003 236 N HN 0.305 nan 8.380 nan 0.000 0.424 237 E N -0.042 120.133 120.200 -0.041 0.000 2.058 237 E HA -0.159 4.187 4.350 -0.007 0.000 0.194 237 E C 1.821 178.474 176.600 0.088 0.000 0.997 237 E CA 1.439 57.892 56.400 0.087 0.000 0.801 237 E CB -0.086 29.643 29.700 0.047 0.000 0.746 237 E HN 0.372 nan 8.360 nan 0.000 0.450 238 T N 0.411 114.987 114.554 0.038 0.000 2.777 238 T HA -0.105 4.241 4.350 -0.007 0.000 0.266 238 T C 2.048 176.774 174.700 0.044 0.000 1.040 238 T CA 1.567 63.680 62.100 0.022 0.000 1.141 238 T CB -0.385 68.472 68.868 -0.019 0.000 0.868 238 T HN 0.162 nan 8.240 nan 0.000 0.444 239 T N 2.614 117.216 114.554 0.080 0.000 2.708 239 T HA -0.050 4.296 4.350 -0.007 0.000 0.266 239 T C 1.922 176.703 174.700 0.135 0.000 1.037 239 T CA 0.982 63.152 62.100 0.116 0.000 1.146 239 T CB -0.513 68.475 68.868 0.199 0.000 0.865 239 T HN 0.137 nan 8.240 nan 0.000 0.435 240 L N 1.299 122.639 121.223 0.195 0.000 2.017 240 L HA 0.008 4.343 4.340 -0.007 0.000 0.208 240 L C 2.487 179.431 176.870 0.123 0.000 1.073 240 L CA 1.795 56.752 54.840 0.194 0.000 0.745 240 L CB -0.506 41.734 42.059 0.303 0.000 0.894 240 L HN 0.006 nan 8.230 nan 0.000 0.432 241 R N -0.519 120.044 120.500 0.106 0.000 2.081 241 R HA -0.135 4.201 4.340 -0.007 0.000 0.235 241 R C 2.180 178.522 176.300 0.070 0.000 1.131 241 R CA 1.919 58.063 56.100 0.074 0.000 0.960 241 R CB -0.688 29.644 30.300 0.053 0.000 0.856 241 R HN 0.484 nan 8.270 nan 0.000 0.436 242 L N -0.320 120.938 121.223 0.058 0.000 2.056 242 L HA -0.118 4.218 4.340 -0.007 0.000 0.207 242 L C 2.305 179.263 176.870 0.146 0.000 1.078 242 L CA 1.287 56.166 54.840 0.066 0.000 0.749 242 L CB -0.325 41.736 42.059 0.003 0.000 0.901 242 L HN 0.221 nan 8.230 nan 0.000 0.433 243 I N -0.409 120.225 120.570 0.107 0.000 2.226 243 I HA -0.314 3.852 4.170 -0.007 0.000 0.245 243 I C 2.488 178.654 176.117 0.081 0.000 1.100 243 I CA 1.408 62.762 61.300 0.091 0.000 1.374 243 I CB -0.281 37.763 38.000 0.073 0.000 1.057 243 I HN 0.186 nan 8.210 nan 0.000 0.413 244 K N 0.390 120.837 120.400 0.078 0.000 2.097 244 K HA -0.171 4.144 4.320 -0.007 0.000 0.206 244 K C 1.285 177.927 176.600 0.071 0.000 1.049 244 K CA 1.303 57.626 56.287 0.061 0.000 0.933 244 K CB -0.144 32.389 32.500 0.054 0.000 0.717 244 K HN 0.257 nan 8.250 nan 0.000 0.442 245 D N -0.665 119.808 120.400 0.120 0.000 2.363 245 D HA 0.007 4.643 4.640 -0.007 0.000 0.226 245 D C 0.857 177.231 176.300 0.123 0.000 1.020 245 D CA 0.803 54.902 54.000 0.166 0.000 0.892 245 D CB 0.529 41.482 40.800 0.255 0.000 0.900 245 D HN 0.427 nan 8.370 nan 0.000 0.531 246 G N 0.175 109.013 108.800 0.064 0.000 2.131 246 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.201 246 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.201 246 G C 0.297 175.081 174.900 -0.194 0.000 1.000 246 G CA -0.353 44.693 45.100 -0.090 0.000 0.680 246 G HN 0.369 nan 8.290 nan 0.000 0.514 247 Y N 1.256 121.542 120.300 -0.023 0.000 2.571 247 Y HA 0.266 4.813 4.550 -0.006 0.000 0.275 247 Y C 2.381 178.260 175.900 -0.034 0.000 1.179 247 Y CA 0.721 58.800 58.100 -0.036 0.000 1.242 247 Y CB 0.556 38.992 38.460 -0.041 0.000 1.126 247 Y HN 0.440 nan 8.280 nan 0.000 0.524 248 S N -0.975 114.764 115.700 0.065 0.000 2.447 248 S HA -0.187 4.279 4.470 -0.007 0.000 0.233 248 S C 1.587 176.202 174.600 0.024 0.000 1.006 248 S CA 1.172 59.392 58.200 0.034 0.000 0.957 248 S CB -0.295 62.915 63.200 0.016 0.000 0.773 248 S HN 0.625 nan 8.310 nan 0.000 0.507 249 D N 0.918 121.324 120.400 0.010 0.000 2.350 249 D HA -0.068 4.567 4.640 -0.007 0.000 0.216 249 D C 1.302 177.630 176.300 0.045 0.000 0.968 249 D CA 0.819 54.828 54.000 0.015 0.000 0.894 249 D CB -0.106 40.670 40.800 -0.040 0.000 0.909 249 D HN 0.346 nan 8.370 nan 0.000 0.520 250 K N -0.534 119.895 120.400 0.048 0.000 2.440 250 K HA 0.367 4.683 4.320 -0.007 0.000 0.207 250 K C 0.240 176.931 176.600 0.152 0.000 1.112 250 K CA -0.229 56.079 56.287 0.034 0.000 1.036 250 K CB 0.986 33.455 32.500 -0.050 0.000 0.935 250 K HN 0.081 nan 8.250 nan 0.000 0.564 251 I N 1.652 122.273 120.570 0.085 0.000 2.441 251 I HA 0.176 4.342 4.170 -0.007 0.000 0.287 251 I C -0.149 175.911 176.117 -0.095 0.000 1.049 251 I CA 0.190 61.487 61.300 -0.004 0.000 1.381 251 I CB 0.851 38.831 38.000 -0.033 0.000 1.409 251 I HN -0.047 nan 8.210 nan 0.000 0.523 252 M N 7.054 126.563 119.600 -0.152 0.000 2.395 252 M HA 0.560 5.036 4.480 -0.007 0.000 0.307 252 M C -1.020 175.126 176.300 -0.257 0.000 1.091 252 M CA -0.498 54.625 55.300 -0.295 0.000 0.919 252 M CB 2.643 35.036 32.600 -0.346 0.000 1.662 252 M HN 0.379 nan 8.290 nan 0.000 0.440 253 I N 0.815 121.169 120.570 -0.360 0.000 2.545 253 I HA 0.606 4.772 4.170 -0.007 0.000 0.292 253 I C -0.294 175.787 176.117 -0.059 0.000 1.040 253 I CA -0.146 61.046 61.300 -0.181 0.000 1.068 253 I CB 2.301 40.168 38.000 -0.221 0.000 1.251 253 I HN 0.648 nan 8.210 nan 0.000 0.424 254 S N 1.791 117.485 115.700 -0.009 0.000 2.757 254 S HA 0.452 4.918 4.470 -0.007 0.000 0.285 254 S C -0.456 174.091 174.600 -0.088 0.000 1.196 254 S CA -0.453 57.716 58.200 -0.051 0.000 0.856 254 S CB 0.937 64.199 63.200 0.103 0.000 1.212 254 S HN 0.716 nan 8.310 nan 0.000 0.516 255 H N 0.335 119.598 119.070 0.322 0.000 3.058 255 H HA 0.390 4.942 4.556 -0.007 0.000 0.258 255 H C -0.172 175.469 175.328 0.521 0.000 1.015 255 H CA 0.425 56.736 56.048 0.439 0.000 1.210 255 H CB 0.250 30.284 29.762 0.452 0.000 1.481 255 H HN 0.578 nan 8.280 nan 0.000 0.492 256 D N -0.142 120.563 120.400 0.508 0.000 2.800 256 D HA -0.267 4.369 4.640 -0.007 0.000 0.232 256 D C -0.856 175.887 176.300 0.739 0.000 1.137 256 D CA 0.221 54.523 54.000 0.503 0.000 0.718 256 D CB -1.796 39.147 40.800 0.238 0.000 1.084 256 D HN 0.459 nan 8.370 nan 0.000 0.432 257 Y N 0.417 120.981 120.300 0.440 0.000 2.377 257 Y HA 0.362 4.908 4.550 -0.007 0.000 0.330 257 Y C 0.087 176.000 175.900 0.021 0.000 1.108 257 Y CA -0.577 57.518 58.100 -0.008 0.000 1.308 257 Y CB 0.665 38.913 38.460 -0.353 0.000 1.216 257 Y HN 0.250 nan 8.280 nan 0.000 0.518 258 C N 6.887 125.647 119.300 -0.901 0.000 2.271 258 C HA 0.205 4.661 4.460 -0.007 0.000 0.323 258 C C 1.473 175.887 174.990 -0.961 0.000 1.245 258 C CA -1.087 57.581 59.018 -0.583 0.000 1.548 258 C CB -0.886 26.692 27.740 -0.270 0.000 2.214 258 C HN 1.122 nan 8.230 nan 0.000 0.477 259 C N 1.800 120.793 119.300 -0.512 0.000 2.422 259 C HA -0.001 4.455 4.460 -0.007 0.000 0.279 259 C C 1.496 176.388 174.990 -0.164 0.000 1.305 259 C CA 1.038 59.895 59.018 -0.268 0.000 1.757 259 C CB -1.415 26.326 27.740 0.001 0.000 1.962 259 C HN 0.972 nan 8.230 nan 0.000 0.499 260 T N -1.597 112.887 114.554 -0.117 0.000 2.933 260 T HA 0.681 5.027 4.350 -0.007 0.000 0.305 260 T C -1.036 173.634 174.700 -0.050 0.000 1.092 260 T CA -0.379 61.690 62.100 -0.052 0.000 1.008 260 T CB 2.102 70.986 68.868 0.026 0.000 1.102 260 T HN 0.265 nan 8.240 nan 0.000 0.469 261 I N 2.323 122.887 120.570 -0.010 0.000 2.649 261 I HA 0.352 4.518 4.170 -0.007 0.000 0.289 261 I C -0.489 175.708 176.117 0.132 0.000 1.222 261 I CA -0.827 60.474 61.300 0.002 0.000 1.046 261 I CB 2.121 40.033 38.000 -0.146 0.000 1.272 261 I HN 0.896 nan 8.210 nan 0.000 0.425 262 D N 5.253 125.816 120.400 0.271 0.000 2.340 262 D HA -0.042 4.594 4.640 -0.007 0.000 0.220 262 D C -0.189 176.325 176.300 0.356 0.000 1.039 262 D CA 0.023 54.199 54.000 0.293 0.000 0.866 262 D CB -0.024 41.016 40.800 0.399 0.000 0.913 262 D HN 0.263 nan 8.370 nan 0.000 0.523 263 W N 1.533 122.884 121.300 0.085 0.000 2.295 263 W HA 0.415 5.071 4.660 -0.007 0.000 0.335 263 W C 1.808 178.381 176.519 0.091 0.000 1.351 263 W CA -0.033 57.362 57.345 0.084 0.000 1.273 263 W CB 0.380 29.893 29.460 0.088 0.000 1.214 263 W HN 0.014 nan 8.180 nan 0.000 0.563 264 G N 1.082 110.032 108.800 0.249 0.000 2.471 264 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.219 264 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.219 264 G C 1.380 176.451 174.900 0.286 0.000 1.125 264 G CA 1.289 46.511 45.100 0.204 0.000 0.775 264 G HN 0.537 nan 8.290 nan 0.000 0.548 265 T N -2.003 112.715 114.554 0.273 0.000 3.072 265 T HA 0.369 4.715 4.350 -0.007 0.000 0.266 265 T C 1.563 176.438 174.700 0.293 0.000 1.127 265 T CA 1.049 63.280 62.100 0.219 0.000 1.107 265 T CB 0.174 69.162 68.868 0.199 0.000 0.910 265 T HN 0.339 nan 8.240 nan 0.000 0.513 266 A N 0.745 123.777 122.820 0.354 0.000 2.793 266 A HA 0.441 4.757 4.320 -0.007 0.000 0.301 266 A C 0.214 177.953 177.584 0.259 0.000 1.172 266 A CA -0.791 51.427 52.037 0.301 0.000 0.973 266 A CB -0.117 19.024 19.000 0.234 0.000 1.164 266 A HN 0.379 nan 8.150 nan 0.000 0.542 267 K N 2.326 122.887 120.400 0.268 0.000 2.412 267 K HA 0.192 4.508 4.320 -0.007 0.000 0.284 267 K C -2.364 174.203 176.600 -0.055 0.000 1.046 267 K CA -1.483 54.802 56.287 -0.003 0.000 0.999 267 K CB 0.659 32.989 32.500 -0.283 0.000 0.941 267 K HN 0.226 nan 8.250 nan 0.000 0.474 268 P HA -0.087 nan 4.420 nan 0.000 0.262 268 P C -0.479 176.786 177.300 -0.059 0.000 1.455 268 P CA 0.741 63.846 63.100 0.008 0.000 1.217 268 P CB -0.009 31.701 31.700 0.017 0.000 1.625 269 E N 1.117 121.269 120.200 -0.079 0.000 1.175 269 E HA -0.090 4.256 4.350 -0.007 0.000 0.203 269 E C 0.123 176.677 176.600 -0.075 0.000 0.916 269 E CA -0.173 56.152 56.400 -0.125 0.000 0.885 269 E CB -1.053 28.503 29.700 -0.239 0.000 4.771 269 E HN 0.272 nan 8.360 nan 0.000 0.605 270 Y N 1.992 122.319 120.300 0.046 0.000 2.523 270 Y HA 0.264 4.811 4.550 -0.005 0.000 0.279 270 Y C 2.486 178.413 175.900 0.045 0.000 1.139 270 Y CA 0.564 58.684 58.100 0.034 0.000 1.296 270 Y CB 0.336 38.812 38.460 0.027 0.000 1.045 270 Y HN -0.013 nan 8.280 nan 0.000 0.538 271 K N 1.191 121.711 120.400 0.200 0.000 2.001 271 K HA -0.191 4.125 4.320 -0.007 0.000 0.214 271 K C -0.983 175.706 176.600 0.148 0.000 1.050 271 K CA 1.864 58.268 56.287 0.195 0.000 0.934 271 K CB -0.981 31.639 32.500 0.200 0.000 0.718 271 K HN 0.149 nan 8.250 nan 0.000 0.443 272 P HA -0.116 nan 4.420 nan 0.000 0.222 272 P C 0.229 177.572 177.300 0.073 0.000 1.147 272 P CA 1.414 64.566 63.100 0.087 0.000 0.790 272 P CB 0.168 31.909 31.700 0.069 0.000 0.780 273 K N -1.276 119.175 120.400 0.085 0.000 2.128 273 K HA 0.147 4.462 4.320 -0.007 0.000 0.202 273 K C 1.824 178.431 176.600 0.012 0.000 1.050 273 K CA 0.944 57.264 56.287 0.055 0.000 0.966 273 K CB -0.462 32.087 32.500 0.081 0.000 0.759 273 K HN 0.108 nan 8.250 nan 0.000 0.454 274 L N -1.191 120.039 121.223 0.012 0.000 2.467 274 L HA 0.333 4.669 4.340 -0.007 0.000 0.213 274 L C 0.379 177.191 176.870 -0.097 0.000 1.053 274 L CA 0.055 54.850 54.840 -0.076 0.000 0.847 274 L CB 0.472 42.461 42.059 -0.117 0.000 1.075 274 L HN -0.012 nan 8.230 nan 0.000 0.479 275 A N -0.178 122.638 122.820 -0.007 0.000 3.409 275 A HA 0.399 4.714 4.320 -0.007 0.000 0.282 275 A C -2.092 175.601 177.584 0.182 0.000 1.064 275 A CA -0.679 51.379 52.037 0.035 0.000 0.889 275 A CB 0.038 18.992 19.000 -0.076 0.000 1.251 275 A HN -0.097 nan 8.150 nan 0.000 0.538 276 P HA -0.145 nan 4.420 nan 0.000 0.217 276 P C 0.851 178.240 177.300 0.149 0.000 1.150 276 P CA 1.166 64.343 63.100 0.127 0.000 0.832 276 P CB 0.230 31.980 31.700 0.082 0.000 0.787 277 R N -2.448 118.152 120.500 0.167 0.000 2.468 277 R HA 0.104 4.440 4.340 -0.007 0.000 0.280 277 R C 0.152 176.572 176.300 0.200 0.000 0.963 277 R CA -0.502 55.688 56.100 0.149 0.000 1.083 277 R CB -0.210 30.165 30.300 0.124 0.000 1.200 277 R HN 0.166 nan 8.270 nan 0.000 0.541 278 W N 3.017 124.347 121.300 0.050 0.000 2.446 278 W HA 0.134 4.791 4.660 -0.005 0.000 0.316 278 W C 0.122 176.562 176.519 -0.132 0.000 1.376 278 W CA -0.104 57.280 57.345 0.064 0.000 1.300 278 W CB 0.309 29.878 29.460 0.183 0.000 1.351 278 W HN 0.004 nan 8.180 nan 0.000 0.530 279 S N 4.098 119.448 115.700 -0.583 0.000 2.672 279 S HA 0.347 4.813 4.470 -0.007 0.000 0.271 279 S C -0.105 173.751 174.600 -1.240 0.000 1.171 279 S CA -0.813 56.576 58.200 -1.352 0.000 0.817 279 S CB 0.815 63.567 63.200 -0.746 0.000 1.150 279 S HN 0.533 nan 8.310 nan 0.000 0.478 280 I N 1.312 121.233 120.570 -1.082 0.000 3.444 280 I HA 0.056 4.222 4.170 -0.007 0.000 0.287 280 I C 1.358 177.221 176.117 -0.424 0.000 1.302 280 I CA 1.399 62.337 61.300 -0.603 0.000 1.368 280 I CB -0.153 37.713 38.000 -0.223 0.000 1.048 280 I HN 0.924 nan 8.210 nan 0.000 0.487 281 T N -3.240 111.075 114.554 -0.398 0.000 3.170 281 T HA 0.147 4.493 4.350 -0.007 0.000 0.288 281 T C 1.529 176.345 174.700 0.195 0.000 0.992 281 T CA -0.305 61.856 62.100 0.103 0.000 0.909 281 T CB -0.069 68.807 68.868 0.014 0.000 1.133 281 T HN 0.136 nan 8.240 nan 0.000 0.530 282 L N 1.640 122.852 121.223 -0.019 0.000 2.042 282 L HA -0.038 4.297 4.340 -0.007 0.000 0.210 282 L C 2.341 179.323 176.870 0.186 0.000 1.076 282 L CA 2.106 57.032 54.840 0.145 0.000 0.749 282 L CB -0.336 41.856 42.059 0.222 0.000 0.893 282 L HN 0.507 nan 8.230 nan 0.000 0.432 283 I N -4.015 116.700 120.570 0.242 0.000 2.493 283 I HA -0.245 3.921 4.170 -0.007 0.000 0.254 283 I C 2.060 178.060 176.117 -0.196 0.000 1.160 283 I CA 1.546 62.764 61.300 -0.136 0.000 1.445 283 I CB -0.910 36.889 38.000 -0.336 0.000 1.086 283 I HN -0.019 nan 8.210 nan 0.000 0.433 284 F N 1.302 121.294 119.950 0.070 0.000 2.456 284 F HA 0.043 4.566 4.527 -0.006 0.000 0.298 284 F C 2.314 178.095 175.800 -0.031 0.000 1.104 284 F CA 1.101 59.093 58.000 -0.013 0.000 1.435 284 F CB -0.284 38.753 39.000 0.061 0.000 1.078 284 F HN 0.107 nan 8.300 nan 0.000 0.546 285 E N -1.133 119.184 120.200 0.196 0.000 2.307 285 E HA -0.077 4.269 4.350 -0.007 0.000 0.195 285 E C 1.299 177.953 176.600 0.089 0.000 0.975 285 E CA 0.642 57.119 56.400 0.128 0.000 0.878 285 E CB 0.264 30.055 29.700 0.151 0.000 0.845 285 E HN 0.233 nan 8.360 nan 0.000 0.488 286 D N -0.761 119.686 120.400 0.079 0.000 3.165 286 D HA 0.030 4.666 4.640 -0.007 0.000 0.264 286 D C 1.765 178.110 176.300 0.076 0.000 1.363 286 D CA 0.918 54.965 54.000 0.078 0.000 1.166 286 D CB 0.008 40.853 40.800 0.076 0.000 1.291 286 D HN -0.114 nan 8.370 nan 0.000 0.390 287 T N 1.833 116.372 114.554 -0.026 0.000 2.622 287 T HA -0.076 4.270 4.350 -0.007 0.000 0.266 287 T C 2.237 176.983 174.700 0.077 0.000 1.047 287 T CA 1.396 63.455 62.100 -0.068 0.000 1.159 287 T CB -0.309 68.291 68.868 -0.445 0.000 0.863 287 T HN 0.161 nan 8.240 nan 0.000 0.422 288 I N 1.461 122.039 120.570 0.013 0.000 2.142 288 I HA -0.118 4.048 4.170 -0.007 0.000 0.240 288 I C -0.701 175.464 176.117 0.080 0.000 1.078 288 I CA 1.277 62.607 61.300 0.051 0.000 1.343 288 I CB -1.257 36.735 38.000 -0.012 0.000 1.046 288 I HN 0.198 nan 8.210 nan 0.000 0.405 289 P HA -0.230 nan 4.420 nan 0.000 0.216 289 P C 1.712 179.071 177.300 0.099 0.000 1.150 289 P CA 1.527 64.669 63.100 0.070 0.000 0.843 289 P CB -0.148 31.592 31.700 0.067 0.000 0.787 290 F N 0.202 120.161 119.950 0.016 0.000 2.095 290 F HA -0.184 4.340 4.527 -0.006 0.000 0.298 290 F C 1.950 177.768 175.800 0.030 0.000 1.104 290 F CA 1.547 59.563 58.000 0.028 0.000 1.232 290 F CB -0.897 38.127 39.000 0.040 0.000 0.987 290 F HN -0.255 nan 8.300 nan 0.000 0.475 291 L N 0.245 121.527 121.223 0.098 0.000 2.056 291 L HA -0.214 4.122 4.340 -0.007 0.000 0.207 291 L C 2.581 179.406 176.870 -0.075 0.000 1.078 291 L CA 1.248 56.087 54.840 -0.002 0.000 0.749 291 L CB -0.774 41.365 42.059 0.133 0.000 0.901 291 L HN 0.045 nan 8.230 nan 0.000 0.433 292 K N 0.431 120.815 120.400 -0.027 0.000 2.063 292 K HA -0.161 4.154 4.320 -0.007 0.000 0.208 292 K C 2.114 178.672 176.600 -0.071 0.000 1.048 292 K CA 1.367 57.637 56.287 -0.029 0.000 0.928 292 K CB -0.304 32.194 32.500 -0.002 0.000 0.713 292 K HN 0.355 nan 8.250 nan 0.000 0.442 293 R N 0.715 121.150 120.500 -0.108 0.000 2.285 293 R HA 0.007 4.343 4.340 -0.007 0.000 0.213 293 R C 1.310 177.502 176.300 -0.179 0.000 1.068 293 R CA 0.517 56.542 56.100 -0.126 0.000 1.004 293 R CB -0.065 30.163 30.300 -0.119 0.000 0.873 293 R HN 0.238 nan 8.270 nan 0.000 0.467 294 N N -0.641 117.910 118.700 -0.248 0.000 2.230 294 N HA 0.051 4.787 4.740 -0.007 0.000 0.202 294 N C 0.720 176.156 175.510 -0.124 0.000 1.119 294 N CA 0.772 53.680 53.050 -0.237 0.000 0.851 294 N CB 1.686 39.930 38.487 -0.405 0.000 0.990 294 N HN 0.388 nan 8.380 nan 0.000 0.497 295 G N 0.634 109.383 108.800 -0.086 0.000 2.218 295 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.216 295 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.216 295 G C 0.111 174.997 174.900 -0.024 0.000 0.994 295 G CA 0.127 45.200 45.100 -0.046 0.000 0.637 295 G HN 0.273 nan 8.290 nan 0.000 0.505 296 V N 3.483 123.385 119.914 -0.020 0.000 2.470 296 V HA 0.563 4.679 4.120 -0.007 0.000 0.276 296 V C 0.746 176.850 176.094 0.016 0.000 1.040 296 V CA -0.148 62.156 62.300 0.007 0.000 1.008 296 V CB 0.505 32.343 31.823 0.025 0.000 0.990 296 V HN 0.677 nan 8.190 nan 0.000 0.477 297 N N 4.816 123.529 118.700 0.021 0.000 2.366 297 N HA 0.178 4.914 4.740 -0.007 0.000 0.277 297 N C 0.591 176.128 175.510 0.044 0.000 1.275 297 N CA -0.385 52.681 53.050 0.025 0.000 0.964 297 N CB 0.603 39.101 38.487 0.019 0.000 1.167 297 N HN 0.680 nan 8.380 nan 0.000 0.568 298 E N -0.072 120.156 120.200 0.046 0.000 2.204 298 E HA -0.116 4.230 4.350 -0.007 0.000 0.194 298 E C 1.216 177.862 176.600 0.076 0.000 0.989 298 E CA 0.934 57.374 56.400 0.066 0.000 0.824 298 E CB 0.036 29.770 29.700 0.056 0.000 0.756 298 E HN 0.565 nan 8.360 nan 0.000 0.477 299 E N 0.323 120.557 120.200 0.056 0.000 2.208 299 E HA -0.076 4.270 4.350 -0.007 0.000 0.193 299 E C 2.212 178.843 176.600 0.052 0.000 0.988 299 E CA 0.382 56.813 56.400 0.052 0.000 0.828 299 E CB 0.097 29.819 29.700 0.036 0.000 0.763 299 E HN 0.122 nan 8.360 nan 0.000 0.478 300 V N 1.607 121.552 119.914 0.052 0.000 2.453 300 V HA -0.180 3.936 4.120 -0.007 0.000 0.247 300 V C 2.281 178.415 176.094 0.067 0.000 1.048 300 V CA 0.889 63.217 62.300 0.046 0.000 1.049 300 V CB -0.308 31.539 31.823 0.041 0.000 0.672 300 V HN 0.195 nan 8.190 nan 0.000 0.457 301 I N 1.078 121.720 120.570 0.119 0.000 2.315 301 I HA -0.162 4.004 4.170 -0.007 0.000 0.248 301 I C 2.701 178.954 176.117 0.226 0.000 1.117 301 I CA 1.850 63.287 61.300 0.227 0.000 1.404 301 I CB -1.638 36.513 38.000 0.252 0.000 1.071 301 I HN 0.311 nan 8.210 nan 0.000 0.419 302 A N 0.570 123.477 122.820 0.145 0.000 1.969 302 A HA -0.159 4.157 4.320 -0.007 0.000 0.218 302 A C 2.427 180.035 177.584 0.041 0.000 1.169 302 A CA 2.153 54.253 52.037 0.106 0.000 0.635 302 A CB -0.953 18.103 19.000 0.095 0.000 0.810 302 A HN 0.414 nan 8.150 nan 0.000 0.445 303 T N 0.359 114.927 114.554 0.023 0.000 2.737 303 T HA -0.080 4.266 4.350 -0.007 0.000 0.265 303 T C 1.805 176.458 174.700 -0.078 0.000 1.038 303 T CA 1.555 63.650 62.100 -0.008 0.000 1.144 303 T CB -0.382 68.487 68.868 0.002 0.000 0.866 303 T HN 0.434 nan 8.240 nan 0.000 0.434 304 I N -0.211 120.269 120.570 -0.150 0.000 2.202 304 I HA -0.089 4.076 4.170 -0.007 0.000 0.242 304 I C 1.730 177.503 176.117 -0.574 0.000 1.091 304 I CA 1.562 62.627 61.300 -0.391 0.000 1.368 304 I CB -0.242 37.413 38.000 -0.575 0.000 1.058 304 I HN 0.187 nan 8.210 nan 0.000 0.410 305 F N 0.045 119.798 119.950 -0.327 0.000 2.714 305 F HA 0.114 4.637 4.527 -0.006 0.000 0.294 305 F C 2.122 177.632 175.800 -0.483 0.000 1.120 305 F CA 0.341 57.984 58.000 -0.596 0.000 1.398 305 F CB 0.126 38.340 39.000 -1.310 0.000 1.120 305 F HN -0.178 nan 8.300 nan 0.000 0.589 306 K N -0.868 119.455 120.400 -0.128 0.000 2.410 306 K HA 0.073 4.389 4.320 -0.007 0.000 0.204 306 K C 1.709 178.301 176.600 -0.014 0.000 1.268 306 K CA 0.034 56.293 56.287 -0.045 0.000 0.896 306 K CB 0.154 32.666 32.500 0.019 0.000 1.401 306 K HN -0.167 nan 8.250 nan 0.000 0.479 307 E N 1.278 121.471 120.200 -0.011 0.000 2.076 307 E HA -0.033 4.313 4.350 -0.007 0.000 0.190 307 E C 1.488 178.099 176.600 0.018 0.000 0.979 307 E CA 0.965 57.376 56.400 0.018 0.000 0.807 307 E CB 0.060 29.778 29.700 0.030 0.000 0.761 307 E HN 0.176 nan 8.360 nan 0.000 0.454 308 N N 0.334 119.012 118.700 -0.038 0.000 2.106 308 N HA -0.089 4.647 4.740 -0.007 0.000 0.188 308 N C -1.117 174.228 175.510 -0.275 0.000 1.029 308 N CA 1.074 54.066 53.050 -0.097 0.000 0.848 308 N CB -1.558 36.846 38.487 -0.138 0.000 1.007 308 N HN 0.160 nan 8.380 nan 0.000 0.423 309 P HA -0.147 nan 4.420 nan 0.000 0.216 309 P C 1.437 178.852 177.300 0.193 0.000 1.150 309 P CA 1.313 64.394 63.100 -0.033 0.000 0.837 309 P CB 0.073 31.781 31.700 0.014 0.000 0.786 310 K N 0.667 121.136 120.400 0.116 0.000 2.009 310 K HA -0.200 4.116 4.320 -0.007 0.000 0.210 310 K C 1.895 178.593 176.600 0.163 0.000 1.049 310 K CA 1.810 58.185 56.287 0.146 0.000 0.929 310 K CB -0.286 32.267 32.500 0.089 0.000 0.714 310 K HN -0.030 nan 8.250 nan 0.000 0.440 311 K N -0.103 120.382 120.400 0.141 0.000 2.044 311 K HA -0.195 4.121 4.320 -0.007 0.000 0.210 311 K C 2.048 178.769 176.600 0.203 0.000 1.049 311 K CA 1.983 58.385 56.287 0.192 0.000 0.927 311 K CB -0.367 32.320 32.500 0.312 0.000 0.713 311 K HN 0.184 nan 8.250 nan 0.000 0.443 312 F N 0.138 120.027 119.950 -0.102 0.000 2.126 312 F HA -0.204 4.319 4.527 -0.008 0.000 0.299 312 F C 1.327 176.940 175.800 -0.312 0.000 1.096 312 F CA 1.352 59.173 58.000 -0.298 0.000 1.255 312 F CB 0.079 38.656 39.000 -0.704 0.000 0.997 312 F HN -0.066 nan 8.300 nan 0.000 0.479 313 F N -0.379 119.571 119.950 0.001 0.000 2.660 313 F HA 0.189 4.712 4.527 -0.006 0.000 0.302 313 F C 0.883 176.668 175.800 -0.026 0.000 1.103 313 F CA -0.373 57.594 58.000 -0.055 0.000 1.340 313 F CB -0.110 38.898 39.000 0.014 0.000 1.048 313 F HN -0.239 nan 8.300 nan 0.000 0.551 314 S N 0.000 115.767 115.700 0.112 0.000 2.498 314 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 314 S CA 0.000 58.251 58.200 0.085 0.000 1.107 314 S CB 0.000 63.253 63.200 0.088 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517