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 3ewb_1_X DATA FIRST_RESID 0 DATA SEQUENCE SLKKIQFFDT TLRDGEXXXX XNFDVKEKIQ IALQLEKLGI DVIEAGFPIS DATA SEQUENCE SPGDFECVKA IAKAIKHCSV TGLARCVEGD IDRAEEALKD AVSPQIHIFL DATA SEQUENCE ATSDVHXEYK LKXSRAEVLA SIKHHISYAR QKFDVVQFSP EDATRSDRAF DATA SEQUENCE LIEAVQTAID AGATVINIPD TVGYTNPTEF GQLFQDLRRE IKQFDDIIFA DATA SEQUENCE SHCHDDLGXA TANALAAIEN GARRVEGTIN GIGERAGNTA LEEVAVALHI DATA SEQUENCE RKDFYQAETN IVLNQFKNSS DLISRL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.627 174.600 0.045 0.000 1.055 0 S CA 0.000 58.224 58.200 0.040 0.000 1.107 0 S CB 0.000 63.217 63.200 0.028 0.000 0.593 1 L N 1.853 123.099 121.223 0.038 0.000 2.470 1 L HA 0.397 4.737 4.340 0.001 0.000 0.219 1 L C 0.661 177.558 176.870 0.045 0.000 1.071 1 L CA 0.214 55.076 54.840 0.037 0.000 0.850 1 L CB -0.060 42.016 42.059 0.028 0.000 1.040 1 L HN 0.591 nan 8.230 nan 0.000 0.475 2 K N 0.912 121.343 120.400 0.050 0.000 2.295 2 K HA 0.116 4.436 4.320 0.001 0.000 0.270 2 K C -0.311 176.331 176.600 0.070 0.000 1.011 2 K CA -0.317 56.005 56.287 0.058 0.000 0.953 2 K CB 0.906 33.441 32.500 0.059 0.000 0.956 2 K HN -0.279 nan 8.250 nan 0.000 0.477 3 K N 3.690 124.133 120.400 0.072 0.000 2.235 3 K HA 0.296 4.616 4.320 0.001 0.000 0.266 3 K C -0.822 175.839 176.600 0.101 0.000 0.980 3 K CA -0.891 55.446 56.287 0.082 0.000 0.849 3 K CB 0.979 33.520 32.500 0.069 0.000 1.098 3 K HN 0.621 nan 8.250 nan 0.000 0.445 4 I N 4.346 125.000 120.570 0.141 0.000 2.312 4 I HA 0.242 4.413 4.170 0.001 0.000 0.290 4 I C 0.665 176.949 176.117 0.278 0.000 1.008 4 I CA -0.607 60.800 61.300 0.177 0.000 1.226 4 I CB 1.118 39.241 38.000 0.206 0.000 1.371 4 I HN 0.399 nan 8.210 nan 0.000 0.468 5 Q N 4.351 124.279 119.800 0.213 0.000 2.299 5 Q HA 0.439 4.780 4.340 0.001 0.000 0.246 5 Q C -1.315 174.908 176.000 0.371 0.000 0.935 5 Q CA -0.136 55.831 55.803 0.273 0.000 0.887 5 Q CB 1.235 30.069 28.738 0.161 0.000 1.223 5 Q HN 0.312 nan 8.270 nan 0.000 0.439 6 F N 1.527 121.524 119.950 0.078 0.000 2.458 6 F HA 0.379 4.907 4.527 0.001 0.000 0.336 6 F C -0.691 175.196 175.800 0.145 0.000 1.114 6 F CA -1.089 56.974 58.000 0.104 0.000 0.987 6 F CB 0.960 40.007 39.000 0.080 0.000 1.130 6 F HN 0.387 nan 8.300 nan 0.000 0.458 7 F N 4.528 124.527 119.950 0.081 0.000 2.445 7 F HA 0.321 4.848 4.527 0.000 0.000 0.348 7 F C -0.536 175.300 175.800 0.060 0.000 1.125 7 F CA -0.833 57.195 58.000 0.047 0.000 0.983 7 F CB 0.511 39.505 39.000 -0.011 0.000 1.198 7 F HN 0.445 nan 8.300 nan 0.000 0.436 8 D N 3.829 124.232 120.400 0.006 0.000 2.193 8 D HA 0.198 4.839 4.640 0.001 0.000 0.244 8 D C -0.036 176.268 176.300 0.007 0.000 1.064 8 D CA -0.141 53.900 54.000 0.068 0.000 0.845 8 D CB 1.872 42.700 40.800 0.046 0.000 1.148 8 D HN 0.650 nan 8.370 nan 0.000 0.464 9 T N 0.038 114.687 114.554 0.158 0.000 3.331 9 T HA 0.128 4.478 4.350 0.001 0.000 0.282 9 T C 1.262 176.053 174.700 0.152 0.000 1.010 9 T CA -0.404 61.798 62.100 0.170 0.000 0.928 9 T CB 0.257 69.309 68.868 0.307 0.000 1.154 9 T HN 0.246 nan 8.240 nan 0.000 0.516 10 T N 2.377 117.005 114.554 0.123 0.000 2.746 10 T HA 0.034 4.384 4.350 0.001 0.000 0.267 10 T C 1.648 176.468 174.700 0.199 0.000 1.039 10 T CA 1.122 63.315 62.100 0.155 0.000 1.142 10 T CB -0.339 68.595 68.868 0.109 0.000 0.866 10 T HN 0.391 nan 8.240 nan 0.000 0.444 11 L N 0.032 121.329 121.223 0.123 0.000 2.465 11 L HA 0.047 4.387 4.340 0.001 0.000 0.224 11 L C 2.811 179.786 176.870 0.176 0.000 1.145 11 L CA 0.631 55.559 54.840 0.147 0.000 0.834 11 L CB -0.262 41.827 42.059 0.050 0.000 0.944 11 L HN 0.077 nan 8.230 nan 0.000 0.451 12 R N 0.106 120.697 120.500 0.152 0.000 2.087 12 R HA 0.008 4.349 4.340 0.001 0.000 0.213 12 R C 0.378 176.757 176.300 0.132 0.000 1.137 12 R CA 0.744 56.926 56.100 0.137 0.000 1.022 12 R CB -0.071 30.298 30.300 0.114 0.000 0.920 12 R HN 0.239 nan 8.270 nan 0.000 0.451 13 D N 0.587 121.070 120.400 0.139 0.000 2.856 13 D HA 0.073 4.713 4.640 0.001 0.000 0.242 13 D C 0.453 176.812 176.300 0.099 0.000 1.226 13 D CA 0.188 54.258 54.000 0.116 0.000 0.855 13 D CB -0.162 40.718 40.800 0.135 0.000 1.065 13 D HN 0.209 nan 8.370 nan 0.000 0.462 14 G N 1.082 109.938 108.800 0.093 0.000 3.455 14 G HA2 0.166 4.126 3.960 0.001 0.000 0.250 14 G HA3 0.166 4.126 3.960 0.001 0.000 0.250 14 G C 0.201 175.045 174.900 -0.093 0.000 1.071 14 G CA -0.421 44.628 45.100 -0.085 0.000 1.812 14 G HN 0.349 nan 8.290 nan 0.000 0.643 22 F N 3.185 123.149 119.950 0.023 0.000 2.590 22 F HA 0.124 4.651 4.527 0.001 0.000 0.389 22 F C 1.253 177.064 175.800 0.018 0.000 1.049 22 F CA -0.825 57.187 58.000 0.020 0.000 1.199 22 F CB -0.190 38.823 39.000 0.021 0.000 1.058 22 F HN 0.138 nan 8.300 nan 0.000 0.556 23 D N 1.890 122.419 120.400 0.214 0.000 2.414 23 D HA 0.126 4.766 4.640 0.001 0.000 0.251 23 D C 1.031 177.387 176.300 0.093 0.000 1.252 23 D CA -0.528 53.544 54.000 0.120 0.000 0.999 23 D CB 0.354 41.203 40.800 0.082 0.000 1.093 23 D HN 0.198 nan 8.370 nan 0.000 0.515 24 V N 0.385 120.334 119.914 0.059 0.000 2.237 24 V HA -0.239 3.881 4.120 0.001 0.000 0.245 24 V C 2.471 178.574 176.094 0.015 0.000 1.046 24 V CA 2.233 64.555 62.300 0.036 0.000 1.007 24 V CB -0.919 30.920 31.823 0.026 0.000 0.638 24 V HN 0.564 nan 8.190 nan 0.000 0.445 25 K N -0.357 120.050 120.400 0.013 0.000 2.209 25 K HA -0.171 4.149 4.320 0.001 0.000 0.204 25 K C 2.150 178.738 176.600 -0.020 0.000 1.048 25 K CA 1.397 57.682 56.287 -0.004 0.000 0.940 25 K CB -0.137 32.363 32.500 0.001 0.000 0.729 25 K HN 0.588 nan 8.250 nan 0.000 0.451 26 E N 0.357 120.551 120.200 -0.009 0.000 2.072 26 E HA -0.150 4.200 4.350 0.001 0.000 0.191 26 E C 1.750 178.262 176.600 -0.147 0.000 0.985 26 E CA 0.968 57.337 56.400 -0.052 0.000 0.801 26 E CB 0.118 29.831 29.700 0.022 0.000 0.750 26 E HN 0.203 nan 8.360 nan 0.000 0.452 27 K N 0.585 120.930 120.400 -0.093 0.000 2.057 27 K HA -0.131 4.189 4.320 0.001 0.000 0.207 27 K C 2.133 178.669 176.600 -0.107 0.000 1.049 27 K CA 1.055 57.270 56.287 -0.120 0.000 0.931 27 K CB -0.121 32.368 32.500 -0.019 0.000 0.714 27 K HN 0.116 nan 8.250 nan 0.000 0.440 28 I N 1.020 121.548 120.570 -0.069 0.000 2.315 28 I HA -0.304 3.867 4.170 0.001 0.000 0.248 28 I C 2.787 178.860 176.117 -0.073 0.000 1.117 28 I CA 1.158 62.422 61.300 -0.060 0.000 1.404 28 I CB -0.156 37.819 38.000 -0.041 0.000 1.071 28 I HN 0.263 nan 8.210 nan 0.000 0.419 29 Q N 1.410 121.161 119.800 -0.082 0.000 2.020 29 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 29 Q C 2.338 178.273 176.000 -0.109 0.000 0.982 29 Q CA 1.954 57.707 55.803 -0.083 0.000 0.838 29 Q CB -0.090 28.601 28.738 -0.079 0.000 0.899 29 Q HN 0.461 nan 8.270 nan 0.000 0.423 30 I N 0.852 121.323 120.570 -0.165 0.000 2.118 30 I HA -0.348 3.822 4.170 0.001 0.000 0.241 30 I C 2.511 178.548 176.117 -0.133 0.000 1.070 30 I CA 1.184 62.372 61.300 -0.187 0.000 1.327 30 I CB -0.630 37.179 38.000 -0.318 0.000 1.034 30 I HN 0.371 nan 8.210 nan 0.000 0.405 31 A N 0.837 123.586 122.820 -0.118 0.000 1.917 31 A HA -0.205 4.115 4.320 0.001 0.000 0.219 31 A C 2.294 179.833 177.584 -0.074 0.000 1.182 31 A CA 1.704 53.688 52.037 -0.089 0.000 0.633 31 A CB -0.929 18.026 19.000 -0.074 0.000 0.819 31 A HN 0.437 nan 8.150 nan 0.000 0.448 32 L N -1.277 119.905 121.223 -0.068 0.000 2.156 32 L HA -0.164 4.176 4.340 0.001 0.000 0.208 32 L C 2.782 179.615 176.870 -0.062 0.000 1.095 32 L CA 1.342 56.151 54.840 -0.050 0.000 0.770 32 L CB -0.336 41.699 42.059 -0.040 0.000 0.914 32 L HN 0.463 nan 8.230 nan 0.000 0.439 33 Q N 0.737 120.491 119.800 -0.078 0.000 2.046 33 Q HA -0.154 4.186 4.340 0.001 0.000 0.200 33 Q C 2.161 178.095 176.000 -0.109 0.000 0.975 33 Q CA 1.680 57.429 55.803 -0.090 0.000 0.836 33 Q CB -0.370 28.315 28.738 -0.089 0.000 0.896 33 Q HN 0.422 nan 8.270 nan 0.000 0.428 34 L N 0.520 121.680 121.223 -0.105 0.000 2.013 34 L HA -0.238 4.103 4.340 0.001 0.000 0.212 34 L C 2.594 179.399 176.870 -0.108 0.000 1.073 34 L CA 2.106 56.880 54.840 -0.111 0.000 0.753 34 L CB -0.654 41.353 42.059 -0.087 0.000 0.890 34 L HN 0.451 nan 8.230 nan 0.000 0.432 35 E N 0.621 120.774 120.200 -0.078 0.000 2.077 35 E HA -0.289 4.061 4.350 0.001 0.000 0.193 35 E C 2.236 178.792 176.600 -0.073 0.000 0.989 35 E CA 1.365 57.734 56.400 -0.053 0.000 0.800 35 E CB 0.041 29.735 29.700 -0.009 0.000 0.746 35 E HN 0.319 nan 8.360 nan 0.000 0.452 36 K N 0.261 120.609 120.400 -0.087 0.000 2.103 36 K HA -0.176 4.144 4.320 0.001 0.000 0.207 36 K C 2.238 178.748 176.600 -0.150 0.000 1.048 36 K CA 1.156 57.378 56.287 -0.109 0.000 0.930 36 K CB -0.167 32.273 32.500 -0.100 0.000 0.716 36 K HN 0.165 nan 8.250 nan 0.000 0.444 37 L N -0.216 120.892 121.223 -0.190 0.000 2.362 37 L HA 0.035 4.375 4.340 0.001 0.000 0.219 37 L C 0.979 177.681 176.870 -0.279 0.000 1.134 37 L CA 1.944 56.609 54.840 -0.291 0.000 0.807 37 L CB 0.011 41.827 42.059 -0.405 0.000 0.927 37 L HN 0.472 nan 8.230 nan 0.000 0.447 38 G N -1.201 107.484 108.800 -0.193 0.000 2.159 38 G HA2 -0.209 3.752 3.960 0.001 0.000 0.227 38 G HA3 -0.209 3.752 3.960 0.001 0.000 0.227 38 G C 0.313 175.131 174.900 -0.136 0.000 0.986 38 G CA -0.002 45.003 45.100 -0.158 0.000 0.651 38 G HN 0.187 nan 8.290 nan 0.000 0.523 39 I N 1.655 122.149 120.570 -0.126 0.000 2.919 39 I HA -0.000 4.170 4.170 0.001 0.000 0.303 39 I C 1.247 177.363 176.117 -0.002 0.000 1.221 39 I CA 0.703 61.982 61.300 -0.035 0.000 1.444 39 I CB 0.307 38.287 38.000 -0.033 0.000 1.331 39 I HN 0.198 nan 8.210 nan 0.000 0.572 40 D N 4.752 125.190 120.400 0.063 0.000 2.201 40 D HA 0.032 4.672 4.640 0.001 0.000 0.209 40 D C 0.175 176.485 176.300 0.016 0.000 0.961 40 D CA 1.213 55.246 54.000 0.054 0.000 0.861 40 D CB 0.630 41.495 40.800 0.108 0.000 0.997 40 D HN 0.253 nan 8.370 nan 0.000 0.486 41 V N 1.952 121.857 119.914 -0.015 0.000 2.531 41 V HA 0.356 4.477 4.120 0.001 0.000 0.301 41 V C -0.176 175.723 176.094 -0.325 0.000 1.034 41 V CA -0.673 61.534 62.300 -0.154 0.000 0.865 41 V CB 2.534 34.267 31.823 -0.149 0.000 0.995 41 V HN -0.054 nan 8.190 nan 0.000 0.424 42 I N 3.256 123.658 120.570 -0.279 0.000 2.330 42 I HA 0.368 4.538 4.170 0.001 0.000 0.289 42 I C 0.323 176.243 176.117 -0.329 0.000 1.001 42 I CA -0.286 60.849 61.300 -0.275 0.000 1.193 42 I CB 1.538 39.452 38.000 -0.143 0.000 1.345 42 I HN 0.714 nan 8.210 nan 0.000 0.461 43 E N 5.198 125.148 120.200 -0.417 0.000 2.129 43 E HA 0.297 4.648 4.350 0.001 0.000 0.283 43 E C 0.642 177.197 176.600 -0.075 0.000 1.080 43 E CA -0.118 56.143 56.400 -0.232 0.000 0.867 43 E CB 1.184 30.809 29.700 -0.125 0.000 1.056 43 E HN 0.795 nan 8.360 nan 0.000 0.404 44 A N 3.848 126.647 122.820 -0.035 0.000 2.072 44 A HA 0.343 4.664 4.320 0.001 0.000 0.216 44 A C 0.988 178.603 177.584 0.051 0.000 1.156 44 A CA 1.005 53.042 52.037 -0.000 0.000 0.701 44 A CB 0.129 19.123 19.000 -0.010 0.000 0.816 44 A HN 0.745 nan 8.150 nan 0.000 0.458 45 G N -2.358 106.493 108.800 0.085 0.000 2.323 45 G HA2 0.362 4.322 3.960 0.001 0.000 0.291 45 G HA3 0.362 4.322 3.960 0.001 0.000 0.291 45 G C -1.685 173.355 174.900 0.233 0.000 1.278 45 G CA -0.214 44.974 45.100 0.148 0.000 0.860 45 G HN 0.381 nan 8.290 nan 0.000 0.504 46 F N 2.209 122.203 119.950 0.073 0.000 2.686 46 F HA 0.564 5.091 4.527 0.001 0.000 0.365 46 F C -1.998 173.868 175.800 0.110 0.000 1.196 46 F CA -3.176 54.875 58.000 0.084 0.000 1.198 46 F CB 1.725 40.768 39.000 0.070 0.000 1.454 46 F HN 0.109 nan 8.300 nan 0.000 0.539 47 P HA -0.202 nan 4.420 nan 0.000 0.216 47 P C 2.057 179.441 177.300 0.139 0.000 1.153 47 P CA 1.250 64.505 63.100 0.259 0.000 0.858 47 P CB 0.454 32.353 31.700 0.332 0.000 0.789 48 I N -0.131 120.452 120.570 0.022 0.000 2.756 48 I HA -0.190 3.981 4.170 0.001 0.000 0.262 48 I C 1.963 177.924 176.117 -0.260 0.000 1.225 48 I CA 1.293 62.529 61.300 -0.107 0.000 1.472 48 I CB -0.795 37.140 38.000 -0.108 0.000 1.094 48 I HN -0.066 nan 8.210 nan 0.000 0.454 49 S N -0.652 114.780 115.700 -0.447 0.000 2.383 49 S HA -0.009 4.461 4.470 0.001 0.000 0.227 49 S C 0.941 175.437 174.600 -0.174 0.000 1.026 49 S CA 0.507 58.443 58.200 -0.440 0.000 0.981 49 S CB -0.740 62.142 63.200 -0.530 0.000 0.818 49 S HN 0.578 nan 8.310 nan 0.000 0.472 50 S N -0.767 114.885 115.700 -0.080 0.000 2.565 50 S HA 0.571 5.041 4.470 0.001 0.000 0.269 50 S C -3.012 171.609 174.600 0.036 0.000 1.153 50 S CA -1.184 57.002 58.200 -0.023 0.000 0.835 50 S CB 1.257 64.455 63.200 -0.004 0.000 1.122 50 S HN -0.044 nan 8.310 nan 0.000 0.462 51 P HA 0.075 nan 4.420 nan 0.000 0.217 51 P C 1.753 179.151 177.300 0.164 0.000 1.150 51 P CA 1.836 64.989 63.100 0.087 0.000 0.832 51 P CB -0.441 31.281 31.700 0.036 0.000 0.787 52 G N -0.084 108.778 108.800 0.102 0.000 2.469 52 G HA2 -0.302 3.658 3.960 0.001 0.000 0.219 52 G HA3 -0.302 3.658 3.960 0.001 0.000 0.219 52 G C 1.257 176.222 174.900 0.108 0.000 1.150 52 G CA 1.323 46.480 45.100 0.095 0.000 0.763 52 G HN 0.215 nan 8.290 nan 0.000 0.561 53 D N -0.666 119.803 120.400 0.114 0.000 2.097 53 D HA -0.085 4.555 4.640 0.001 0.000 0.195 53 D C 1.943 178.326 176.300 0.139 0.000 0.989 53 D CA 0.841 54.912 54.000 0.119 0.000 0.827 53 D CB -0.211 40.660 40.800 0.119 0.000 0.966 53 D HN 0.252 nan 8.370 nan 0.000 0.456 54 F N 1.876 121.848 119.950 0.037 0.000 2.043 54 F HA -0.230 4.297 4.527 0.001 0.000 0.297 54 F C 2.149 177.975 175.800 0.044 0.000 1.121 54 F CA 1.467 59.494 58.000 0.044 0.000 1.199 54 F CB -0.134 38.885 39.000 0.032 0.000 0.968 54 F HN -0.133 nan 8.300 nan 0.000 0.478 55 E N -0.015 120.215 120.200 0.049 0.000 2.118 55 E HA -0.229 4.121 4.350 0.001 0.000 0.195 55 E C 2.521 179.065 176.600 -0.092 0.000 0.992 55 E CA 1.531 57.888 56.400 -0.072 0.000 0.804 55 E CB -1.210 28.537 29.700 0.077 0.000 0.741 55 E HN 0.507 nan 8.360 nan 0.000 0.458 56 C N 0.585 119.870 119.300 -0.024 0.000 2.413 56 C HA -0.102 4.359 4.460 0.001 0.000 0.276 56 C C 2.933 177.893 174.990 -0.049 0.000 1.236 56 C CA 0.545 59.554 59.018 -0.016 0.000 1.735 56 C CB -0.948 26.811 27.740 0.031 0.000 2.031 56 C HN 0.208 nan 8.230 nan 0.000 0.474 57 V N 0.896 120.770 119.914 -0.066 0.000 2.343 57 V HA -0.246 3.874 4.120 0.001 0.000 0.247 57 V C 2.447 178.465 176.094 -0.127 0.000 1.051 57 V CA 1.867 64.125 62.300 -0.070 0.000 1.036 57 V CB -0.657 31.146 31.823 -0.032 0.000 0.654 57 V HN 0.562 nan 8.190 nan 0.000 0.451 58 K N 0.179 120.431 120.400 -0.247 0.000 2.044 58 K HA -0.217 4.104 4.320 0.001 0.000 0.210 58 K C 2.354 178.877 176.600 -0.129 0.000 1.049 58 K CA 1.682 57.828 56.287 -0.235 0.000 0.927 58 K CB -0.516 31.773 32.500 -0.352 0.000 0.713 58 K HN 0.479 nan 8.250 nan 0.000 0.443 59 A N 1.231 123.988 122.820 -0.106 0.000 1.865 59 A HA -0.201 4.119 4.320 0.001 0.000 0.217 59 A C 2.148 179.698 177.584 -0.056 0.000 1.191 59 A CA 1.703 53.701 52.037 -0.065 0.000 0.623 59 A CB -0.638 18.335 19.000 -0.045 0.000 0.826 59 A HN 0.199 nan 8.150 nan 0.000 0.444 60 I N -0.077 120.461 120.570 -0.054 0.000 2.252 60 I HA -0.208 3.963 4.170 0.001 0.000 0.245 60 I C 2.898 178.986 176.117 -0.050 0.000 1.102 60 I CA 1.130 62.401 61.300 -0.048 0.000 1.385 60 I CB -0.340 37.634 38.000 -0.043 0.000 1.064 60 I HN 0.315 nan 8.210 nan 0.000 0.414 61 A N 0.539 123.328 122.820 -0.051 0.000 1.948 61 A HA -0.267 4.054 4.320 0.001 0.000 0.220 61 A C 2.324 179.879 177.584 -0.049 0.000 1.177 61 A CA 1.879 53.889 52.037 -0.044 0.000 0.636 61 A CB -0.515 18.462 19.000 -0.039 0.000 0.815 61 A HN 0.381 nan 8.150 nan 0.000 0.449 62 K N -0.689 119.679 120.400 -0.053 0.000 2.103 62 K HA 0.065 4.385 4.320 0.001 0.000 0.204 62 K C 2.301 178.871 176.600 -0.050 0.000 1.052 62 K CA 0.934 57.191 56.287 -0.050 0.000 0.945 62 K CB -0.250 32.222 32.500 -0.046 0.000 0.722 62 K HN 0.432 nan 8.250 nan 0.000 0.443 63 A N 1.445 124.236 122.820 -0.048 0.000 1.969 63 A HA -0.041 4.280 4.320 0.001 0.000 0.218 63 A C 1.014 178.566 177.584 -0.054 0.000 1.169 63 A CA 0.668 52.677 52.037 -0.045 0.000 0.635 63 A CB -0.196 18.780 19.000 -0.040 0.000 0.810 63 A HN 0.069 nan 8.150 nan 0.000 0.445 64 I N 0.556 121.091 120.570 -0.060 0.000 2.416 64 I HA 0.152 4.322 4.170 0.001 0.000 0.288 64 I C 0.452 176.497 176.117 -0.121 0.000 1.051 64 I CA 0.300 61.559 61.300 -0.068 0.000 1.375 64 I CB 1.088 39.055 38.000 -0.056 0.000 1.407 64 I HN 0.192 nan 8.210 nan 0.000 0.516 65 K N 4.705 124.978 120.400 -0.211 0.000 2.450 65 K HA 0.157 4.477 4.320 0.001 0.000 0.206 65 K C 0.704 176.951 176.600 -0.588 0.000 1.148 65 K CA 0.376 56.404 56.287 -0.431 0.000 1.014 65 K CB 0.492 32.632 32.500 -0.601 0.000 0.966 65 K HN 0.624 nan 8.250 nan 0.000 0.566 66 H N -1.219 117.833 119.070 -0.030 0.000 3.058 66 H HA 0.152 4.708 4.556 0.001 0.000 0.266 66 H C 0.694 176.004 175.328 -0.029 0.000 1.135 66 H CA -0.423 55.608 56.048 -0.029 0.000 1.174 66 H CB 0.609 30.350 29.762 -0.035 0.000 1.581 66 H HN 0.219 nan 8.280 nan 0.000 0.553 67 C N -1.456 117.868 119.300 0.039 0.000 3.256 67 C HA 0.811 5.271 4.460 0.001 0.000 0.361 67 C C 0.092 175.077 174.990 -0.008 0.000 1.665 67 C CA -1.008 58.019 59.018 0.015 0.000 1.445 67 C CB 1.533 29.274 27.740 0.001 0.000 2.144 67 C HN 0.182 nan 8.230 nan 0.000 0.448 68 S N 0.053 115.746 115.700 -0.011 0.000 2.585 68 S HA 0.678 5.148 4.470 0.001 0.000 0.277 68 S C -0.479 174.095 174.600 -0.043 0.000 1.241 68 S CA -0.403 57.790 58.200 -0.012 0.000 1.041 68 S CB 1.198 64.401 63.200 0.005 0.000 0.987 68 S HN 0.699 nan 8.310 nan 0.000 0.512 69 V N 1.971 121.869 119.914 -0.027 0.000 2.555 69 V HA 0.699 4.819 4.120 0.001 0.000 0.302 69 V C 0.237 176.321 176.094 -0.016 0.000 1.038 69 V CA -0.522 61.752 62.300 -0.043 0.000 0.887 69 V CB 1.979 33.787 31.823 -0.026 0.000 0.991 69 V HN 0.907 nan 8.190 nan 0.000 0.434 70 T N 2.430 116.954 114.554 -0.050 0.000 2.906 70 T HA 0.832 5.183 4.350 0.001 0.000 0.295 70 T C -0.264 174.449 174.700 0.022 0.000 1.075 70 T CA 0.008 62.104 62.100 -0.007 0.000 1.005 70 T CB 1.833 70.707 68.868 0.011 0.000 1.136 70 T HN 1.065 nan 8.240 nan 0.000 0.498 71 G N 2.022 110.849 108.800 0.046 0.000 2.574 71 G HA2 0.641 4.601 3.960 0.001 0.000 0.299 71 G HA3 0.641 4.601 3.960 0.001 0.000 0.299 71 G C -1.280 173.669 174.900 0.083 0.000 1.298 71 G CA -0.722 44.431 45.100 0.088 0.000 0.952 71 G HN 0.808 nan 8.290 nan 0.000 0.477 72 L N 0.582 121.837 121.223 0.053 0.000 2.397 72 L HA 0.575 4.915 4.340 0.001 0.000 0.271 72 L C 0.506 177.413 176.870 0.062 0.000 1.148 72 L CA -0.263 54.492 54.840 -0.142 0.000 0.825 72 L CB 1.385 43.049 42.059 -0.659 0.000 1.117 72 L HN 0.681 nan 8.230 nan 0.000 0.456 73 A N 4.559 127.402 122.820 0.039 0.000 2.520 73 A HA 0.612 4.933 4.320 0.001 0.000 0.298 73 A C -0.606 176.968 177.584 -0.017 0.000 1.051 73 A CA -0.765 51.383 52.037 0.184 0.000 0.690 73 A CB 1.442 20.527 19.000 0.143 0.000 1.281 73 A HN 0.769 nan 8.150 nan 0.000 0.402 74 R N -0.088 120.382 120.500 -0.050 0.000 2.738 74 R HA 0.264 4.604 4.340 0.001 0.000 0.275 74 R C -0.354 175.741 176.300 -0.342 0.000 1.121 74 R CA -0.227 55.588 56.100 -0.475 0.000 1.207 74 R CB 0.354 30.487 30.300 -0.279 0.000 1.141 74 R HN 0.685 nan 8.270 nan 0.000 0.571 75 C N 2.362 121.400 119.300 -0.435 0.000 3.183 75 C HA 0.239 4.699 4.460 0.001 0.000 0.545 75 C C -0.367 174.034 174.990 -0.982 0.000 1.044 75 C CA -0.273 58.392 59.018 -0.589 0.000 1.117 75 C CB -1.724 25.780 27.740 -0.393 0.000 1.393 75 C HN 0.246 nan 8.230 nan 0.000 0.611 76 V N 2.050 121.631 119.914 -0.555 0.000 2.668 76 V HA 0.186 4.306 4.120 0.001 0.000 0.304 76 V C 0.664 176.739 176.094 -0.032 0.000 1.071 76 V CA -0.440 61.697 62.300 -0.272 0.000 0.894 76 V CB 1.902 33.648 31.823 -0.129 0.000 1.008 76 V HN 0.602 nan 8.190 nan 0.000 0.425 77 E N 3.079 123.316 120.200 0.061 0.000 2.110 77 E HA -0.153 4.198 4.350 0.001 0.000 0.193 77 E C 2.073 178.723 176.600 0.085 0.000 0.988 77 E CA 1.408 57.771 56.400 -0.061 0.000 0.804 77 E CB 0.059 29.526 29.700 -0.389 0.000 0.745 77 E HN 0.967 nan 8.360 nan 0.000 0.458 78 G N 1.662 110.497 108.800 0.057 0.000 2.440 78 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 78 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 78 G C 0.985 175.949 174.900 0.107 0.000 1.154 78 G CA 1.254 46.398 45.100 0.074 0.000 0.767 78 G HN 0.154 nan 8.290 nan 0.000 0.552 79 D N 0.534 120.997 120.400 0.105 0.000 2.117 79 D HA -0.074 4.567 4.640 0.001 0.000 0.197 79 D C 2.451 178.879 176.300 0.214 0.000 0.987 79 D CA 0.564 54.656 54.000 0.152 0.000 0.829 79 D CB -0.189 40.712 40.800 0.168 0.000 0.961 79 D HN 0.415 nan 8.370 nan 0.000 0.460 80 I N 0.827 121.542 120.570 0.242 0.000 2.286 80 I HA -0.192 3.978 4.170 0.001 0.000 0.245 80 I C 1.749 178.083 176.117 0.363 0.000 1.104 80 I CA 0.906 62.402 61.300 0.326 0.000 1.397 80 I CB -0.111 38.153 38.000 0.439 0.000 1.072 80 I HN -0.134 nan 8.210 nan 0.000 0.417 81 D N 0.699 121.300 120.400 0.335 0.000 2.104 81 D HA -0.227 4.413 4.640 0.001 0.000 0.194 81 D C 2.228 178.666 176.300 0.230 0.000 0.994 81 D CA 1.261 55.420 54.000 0.265 0.000 0.830 81 D CB -0.281 40.649 40.800 0.218 0.000 0.959 81 D HN 0.090 nan 8.370 nan 0.000 0.452 82 R N 0.920 121.545 120.500 0.208 0.000 2.096 82 R HA -0.010 4.330 4.340 0.001 0.000 0.235 82 R C 1.953 178.452 176.300 0.332 0.000 1.127 82 R CA 1.557 57.789 56.100 0.221 0.000 0.968 82 R CB -0.620 29.769 30.300 0.148 0.000 0.861 82 R HN 0.114 nan 8.270 nan 0.000 0.440 83 A N 0.371 123.382 122.820 0.319 0.000 1.898 83 A HA -0.167 4.153 4.320 0.001 0.000 0.216 83 A C 2.094 179.941 177.584 0.438 0.000 1.181 83 A CA 1.558 53.797 52.037 0.337 0.000 0.620 83 A CB -0.632 18.523 19.000 0.259 0.000 0.819 83 A HN 0.590 nan 8.150 nan 0.000 0.442 84 E N -0.055 120.431 120.200 0.477 0.000 2.051 84 E HA -0.272 4.079 4.350 0.001 0.000 0.192 84 E C 1.983 178.691 176.600 0.179 0.000 0.991 84 E CA 1.448 58.039 56.400 0.319 0.000 0.799 84 E CB -0.236 29.529 29.700 0.108 0.000 0.748 84 E HN 0.734 nan 8.360 nan 0.000 0.449 85 E N -0.021 120.313 120.200 0.223 0.000 2.058 85 E HA -0.240 4.110 4.350 0.001 0.000 0.194 85 E C 1.983 178.728 176.600 0.242 0.000 0.997 85 E CA 1.240 57.789 56.400 0.250 0.000 0.801 85 E CB -0.220 29.688 29.700 0.346 0.000 0.746 85 E HN 0.374 nan 8.360 nan 0.000 0.450 86 A N 0.491 123.473 122.820 0.270 0.000 1.978 86 A HA -0.129 4.192 4.320 0.001 0.000 0.220 86 A C 2.003 179.566 177.584 -0.034 0.000 1.170 86 A CA 1.172 53.172 52.037 -0.063 0.000 0.636 86 A CB -0.317 18.668 19.000 -0.024 0.000 0.810 86 A HN 0.321 nan 8.150 nan 0.000 0.448 87 L N -0.510 120.771 121.223 0.097 0.000 2.640 87 L HA 0.039 4.380 4.340 0.001 0.000 0.230 87 L C 2.070 178.972 176.870 0.053 0.000 1.123 87 L CA 0.479 55.380 54.840 0.102 0.000 0.900 87 L CB -0.018 42.194 42.059 0.256 0.000 1.146 87 L HN 0.514 nan 8.230 nan 0.000 0.484 88 K N -0.628 119.786 120.400 0.023 0.000 2.173 88 K HA -0.211 4.109 4.320 0.001 0.000 0.207 88 K C 0.494 177.081 176.600 -0.023 0.000 1.046 88 K CA 1.766 58.042 56.287 -0.017 0.000 0.929 88 K CB -0.181 32.314 32.500 -0.008 0.000 0.720 88 K HN 0.200 nan 8.250 nan 0.000 0.453 89 D N 0.937 121.324 120.400 -0.020 0.000 2.342 89 D HA 0.173 4.813 4.640 0.001 0.000 0.221 89 D C -0.130 176.154 176.300 -0.027 0.000 1.101 89 D CA 0.122 54.106 54.000 -0.027 0.000 0.837 89 D CB 0.513 41.294 40.800 -0.031 0.000 0.938 89 D HN 0.384 nan 8.370 nan 0.000 0.508 90 A N 0.517 123.330 122.820 -0.012 0.000 2.477 90 A HA 0.142 4.462 4.320 0.001 0.000 0.246 90 A C 1.702 179.276 177.584 -0.017 0.000 1.078 90 A CA -0.277 51.755 52.037 -0.008 0.000 0.770 90 A CB 0.739 19.756 19.000 0.028 0.000 1.011 90 A HN 0.012 nan 8.150 nan 0.000 0.494 91 V N 2.031 121.925 119.914 -0.034 0.000 2.343 91 V HA -0.105 4.016 4.120 0.001 0.000 0.247 91 V C 1.046 177.130 176.094 -0.016 0.000 1.051 91 V CA 2.299 64.575 62.300 -0.040 0.000 1.036 91 V CB -0.385 31.394 31.823 -0.073 0.000 0.654 91 V HN 0.804 nan 8.190 nan 0.000 0.451 92 S N 0.895 116.594 115.700 -0.002 0.000 2.216 92 S HA 0.358 4.828 4.470 0.001 0.000 0.156 92 S C -2.659 171.972 174.600 0.052 0.000 1.665 92 S CA -0.810 57.404 58.200 0.023 0.000 1.262 92 S CB 1.293 64.504 63.200 0.018 0.000 1.207 92 S HN 0.325 nan 8.310 nan 0.000 0.427 93 P HA 0.271 nan 4.420 nan 0.000 0.272 93 P C -0.662 176.771 177.300 0.221 0.000 1.223 93 P CA -0.219 62.983 63.100 0.171 0.000 0.784 93 P CB 0.736 32.579 31.700 0.237 0.000 0.923 94 Q N 0.535 120.439 119.800 0.173 0.000 2.615 94 Q HA 0.709 5.049 4.340 0.001 0.000 0.298 94 Q C -0.879 174.990 176.000 -0.218 0.000 1.023 94 Q CA -0.952 54.899 55.803 0.081 0.000 0.768 94 Q CB 2.563 31.333 28.738 0.054 0.000 1.500 94 Q HN 0.381 nan 8.270 nan 0.000 0.441 95 I N 0.085 120.391 120.570 -0.441 0.000 2.689 95 I HA 0.379 4.549 4.170 0.001 0.000 0.299 95 I C -1.514 174.554 176.117 -0.080 0.000 1.059 95 I CA -0.695 60.307 61.300 -0.496 0.000 1.055 95 I CB 2.122 39.457 38.000 -1.107 0.000 1.243 95 I HN 0.708 nan 8.210 nan 0.000 0.425 96 H N 7.289 126.307 119.070 -0.087 0.000 2.708 96 H HA 0.528 5.084 4.556 0.001 0.000 0.320 96 H C -1.494 173.861 175.328 0.045 0.000 0.991 96 H CA -0.746 55.304 56.048 0.004 0.000 1.243 96 H CB 1.294 31.093 29.762 0.062 0.000 1.446 96 H HN 0.466 nan 8.280 nan 0.000 0.502 97 I N 6.136 126.877 120.570 0.286 0.000 2.525 97 I HA 0.290 4.460 4.170 0.001 0.000 0.301 97 I C -0.881 175.393 176.117 0.262 0.000 0.992 97 I CA -0.925 60.491 61.300 0.195 0.000 1.162 97 I CB 1.327 39.450 38.000 0.204 0.000 1.332 97 I HN 0.467 nan 8.210 nan 0.000 0.458 98 F N 5.366 125.290 119.950 -0.043 0.000 2.626 98 F HA 0.889 5.416 4.527 0.001 0.000 0.311 98 F C -1.849 173.987 175.800 0.061 0.000 1.088 98 F CA -1.384 56.537 58.000 -0.132 0.000 0.949 98 F CB 1.382 40.204 39.000 -0.296 0.000 1.322 98 F HN 0.254 nan 8.300 nan 0.000 0.461 99 L N 2.210 123.528 121.223 0.158 0.000 2.611 99 L HA 0.806 5.146 4.340 0.001 0.000 0.260 99 L C -0.935 176.068 176.870 0.222 0.000 0.924 99 L CA -0.704 54.230 54.840 0.157 0.000 0.901 99 L CB 1.737 43.928 42.059 0.220 0.000 1.369 99 L HN 1.194 nan 8.230 nan 0.000 0.415 100 A N 2.028 124.982 122.820 0.222 0.000 2.462 100 A HA 0.511 4.832 4.320 0.001 0.000 0.243 100 A C 0.832 178.542 177.584 0.211 0.000 1.076 100 A CA 0.587 52.739 52.037 0.192 0.000 0.773 100 A CB 0.014 19.183 19.000 0.281 0.000 1.010 100 A HN 1.029 nan 8.150 nan 0.000 0.493 101 T N -1.303 113.358 114.554 0.178 0.000 3.091 101 T HA 0.296 4.647 4.350 0.001 0.000 0.277 101 T C 0.505 175.379 174.700 0.290 0.000 0.996 101 T CA 0.372 62.656 62.100 0.307 0.000 0.897 101 T CB -0.708 68.298 68.868 0.229 0.000 1.109 101 T HN 0.972 nan 8.240 nan 0.000 0.534 102 S N 0.796 116.580 115.700 0.139 0.000 2.610 102 S HA 0.358 4.828 4.470 0.001 0.000 0.273 102 S C 0.443 175.112 174.600 0.115 0.000 1.274 102 S CA -0.601 57.662 58.200 0.105 0.000 1.023 102 S CB 1.259 64.464 63.200 0.008 0.000 0.962 102 S HN 0.020 nan 8.310 nan 0.000 0.523 103 D N 1.142 121.589 120.400 0.079 0.000 2.123 103 D HA -0.136 4.504 4.640 0.001 0.000 0.196 103 D C 2.033 178.384 176.300 0.085 0.000 0.992 103 D CA 1.294 55.317 54.000 0.039 0.000 0.833 103 D CB -0.655 40.154 40.800 0.015 0.000 0.954 103 D HN 0.405 nan 8.370 nan 0.000 0.455 104 V N 0.818 120.839 119.914 0.178 0.000 2.287 104 V HA -0.210 3.910 4.120 0.001 0.000 0.248 104 V C 0.870 177.172 176.094 0.346 0.000 1.053 104 V CA 1.648 64.136 62.300 0.313 0.000 1.027 104 V CB -0.317 31.711 31.823 0.342 0.000 0.646 104 V HN 0.137 nan 8.190 nan 0.000 0.447 108 Y N 1.059 121.361 120.300 0.004 0.000 2.397 108 Y HA 0.297 4.848 4.550 0.001 0.000 0.292 108 Y C 2.358 178.235 175.900 -0.038 0.000 1.115 108 Y CA 1.010 59.099 58.100 -0.018 0.000 1.208 108 Y CB 0.352 38.797 38.460 -0.025 0.000 1.046 108 Y HN -0.044 nan 8.280 nan 0.000 0.552 109 K N 0.142 120.589 120.400 0.078 0.000 2.157 109 K HA 0.115 4.436 4.320 0.001 0.000 0.207 109 K C 1.684 178.299 176.600 0.025 0.000 1.030 109 K CA 0.471 56.765 56.287 0.012 0.000 0.965 109 K CB -0.128 32.321 32.500 -0.085 0.000 0.877 109 K HN 0.110 nan 8.250 nan 0.000 0.460 110 L N 1.070 122.317 121.223 0.040 0.000 2.240 110 L HA 0.001 4.342 4.340 0.001 0.000 0.211 110 L C 0.280 177.158 176.870 0.013 0.000 1.106 110 L CA 0.407 55.268 54.840 0.035 0.000 0.793 110 L CB -0.409 41.685 42.059 0.059 0.000 0.927 110 L HN 0.220 nan 8.230 nan 0.000 0.446 114 R N 0.454 120.848 120.500 -0.176 0.000 2.091 114 R HA -0.089 4.251 4.340 0.001 0.000 0.238 114 R C 2.500 178.844 176.300 0.074 0.000 1.136 114 R CA 1.824 57.774 56.100 -0.250 0.000 0.959 114 R CB -0.928 29.013 30.300 -0.599 0.000 0.856 114 R HN 0.769 nan 8.270 nan 0.000 0.437 115 A N 1.268 124.107 122.820 0.031 0.000 1.898 115 A HA -0.190 4.131 4.320 0.001 0.000 0.216 115 A C 1.945 179.572 177.584 0.072 0.000 1.181 115 A CA 1.353 53.430 52.037 0.067 0.000 0.620 115 A CB -0.316 18.701 19.000 0.028 0.000 0.819 115 A HN 0.319 nan 8.150 nan 0.000 0.442 116 E N -0.392 119.836 120.200 0.048 0.000 2.051 116 E HA -0.130 4.220 4.350 0.001 0.000 0.192 116 E C 2.018 178.667 176.600 0.083 0.000 0.991 116 E CA 1.315 57.743 56.400 0.047 0.000 0.799 116 E CB -0.302 29.412 29.700 0.024 0.000 0.748 116 E HN 0.364 nan 8.360 nan 0.000 0.449 117 V N 1.649 121.638 119.914 0.125 0.000 2.252 117 V HA -0.305 3.815 4.120 0.001 0.000 0.249 117 V C 2.347 178.536 176.094 0.159 0.000 1.056 117 V CA 1.728 64.137 62.300 0.182 0.000 1.022 117 V CB -0.540 31.469 31.823 0.309 0.000 0.641 117 V HN 0.306 nan 8.190 nan 0.000 0.445 118 L N -0.086 121.249 121.223 0.186 0.000 2.079 118 L HA -0.184 4.157 4.340 0.001 0.000 0.210 118 L C 2.687 179.583 176.870 0.044 0.000 1.081 118 L CA 1.620 56.509 54.840 0.083 0.000 0.752 118 L CB -0.862 41.261 42.059 0.106 0.000 0.896 118 L HN 0.399 nan 8.230 nan 0.000 0.433 119 A N -0.960 121.897 122.820 0.061 0.000 1.930 119 A HA -0.190 4.131 4.320 0.001 0.000 0.217 119 A C 2.550 180.173 177.584 0.066 0.000 1.175 119 A CA 1.807 53.871 52.037 0.044 0.000 0.627 119 A CB -0.513 18.505 19.000 0.029 0.000 0.815 119 A HN 0.347 nan 8.150 nan 0.000 0.443 120 S N -0.443 115.315 115.700 0.096 0.000 2.368 120 S HA -0.100 4.371 4.470 0.001 0.000 0.224 120 S C 1.894 176.625 174.600 0.220 0.000 1.029 120 S CA 1.333 59.651 58.200 0.197 0.000 0.988 120 S CB -0.490 62.815 63.200 0.174 0.000 0.838 120 S HN 0.485 nan 8.310 nan 0.000 0.462 121 I N 1.404 122.009 120.570 0.059 0.000 2.142 121 I HA -0.186 3.984 4.170 0.001 0.000 0.240 121 I C 2.578 178.646 176.117 -0.081 0.000 1.078 121 I CA 1.629 62.874 61.300 -0.093 0.000 1.343 121 I CB -0.361 37.462 38.000 -0.293 0.000 1.046 121 I HN 0.341 nan 8.210 nan 0.000 0.405 122 K N 0.376 120.745 120.400 -0.051 0.000 2.044 122 K HA -0.329 3.992 4.320 0.001 0.000 0.210 122 K C 2.266 178.864 176.600 -0.003 0.000 1.049 122 K CA 2.201 58.466 56.287 -0.036 0.000 0.927 122 K CB -0.291 32.201 32.500 -0.013 0.000 0.713 122 K HN 0.355 nan 8.250 nan 0.000 0.443 123 H N -0.606 118.419 119.070 -0.075 0.000 2.326 123 H HA -0.093 4.463 4.556 0.001 0.000 0.301 123 H C 1.680 176.918 175.328 -0.149 0.000 1.081 123 H CA 2.460 58.415 56.048 -0.156 0.000 1.334 123 H CB -0.083 29.491 29.762 -0.313 0.000 1.385 123 H HN 0.442 nan 8.280 nan 0.000 0.504 124 H N -0.891 118.204 119.070 0.042 0.000 2.436 124 H HA -0.009 4.548 4.556 0.001 0.000 0.294 124 H C 2.112 177.464 175.328 0.039 0.000 1.048 124 H CA 0.931 56.997 56.048 0.031 0.000 1.353 124 H CB 0.250 30.058 29.762 0.076 0.000 1.414 124 H HN 0.289 nan 8.280 nan 0.000 0.536 125 I N 0.427 121.046 120.570 0.081 0.000 2.179 125 I HA -0.239 3.931 4.170 0.001 0.000 0.242 125 I C 2.132 178.261 176.117 0.021 0.000 1.088 125 I CA 1.185 62.503 61.300 0.030 0.000 1.357 125 I CB -0.946 37.010 38.000 -0.073 0.000 1.051 125 I HN 0.195 nan 8.210 nan 0.000 0.409 126 S N 0.289 115.974 115.700 -0.025 0.000 2.359 126 S HA -0.248 4.223 4.470 0.001 0.000 0.224 126 S C 2.028 176.608 174.600 -0.033 0.000 1.035 126 S CA 1.232 59.408 58.200 -0.039 0.000 1.018 126 S CB -0.778 62.382 63.200 -0.067 0.000 0.876 126 S HN 0.417 nan 8.310 nan 0.000 0.448 127 Y N 2.466 122.643 120.300 -0.206 0.000 2.102 127 Y HA -0.293 4.258 4.550 0.001 0.000 0.280 127 Y C 2.516 178.412 175.900 -0.007 0.000 1.178 127 Y CA 1.335 59.334 58.100 -0.167 0.000 1.146 127 Y CB -0.811 37.485 38.460 -0.272 0.000 0.968 127 Y HN 0.229 nan 8.280 nan 0.000 0.504 128 A N -0.165 122.736 122.820 0.135 0.000 1.930 128 A HA -0.172 4.149 4.320 0.001 0.000 0.217 128 A C 2.184 179.855 177.584 0.145 0.000 1.175 128 A CA 1.651 53.793 52.037 0.175 0.000 0.627 128 A CB -0.659 18.462 19.000 0.200 0.000 0.815 128 A HN 0.437 nan 8.150 nan 0.000 0.443 129 R N 0.223 120.764 120.500 0.069 0.000 2.152 129 R HA -0.071 4.270 4.340 0.001 0.000 0.232 129 R C 1.969 178.271 176.300 0.004 0.000 1.117 129 R CA 1.549 57.682 56.100 0.055 0.000 0.981 129 R CB -0.489 29.824 30.300 0.021 0.000 0.870 129 R HN 0.594 nan 8.270 nan 0.000 0.451 130 Q N -0.101 119.660 119.800 -0.066 0.000 2.364 130 Q HA -0.115 4.226 4.340 0.001 0.000 0.207 130 Q C 1.108 177.029 176.000 -0.131 0.000 0.970 130 Q CA 1.331 57.066 55.803 -0.113 0.000 0.888 130 Q CB 0.178 28.805 28.738 -0.186 0.000 0.951 130 Q HN 0.414 nan 8.270 nan 0.000 0.469 131 K N -1.317 119.013 120.400 -0.116 0.000 2.399 131 K HA 0.179 4.499 4.320 0.001 0.000 0.196 131 K C -0.122 176.247 176.600 -0.385 0.000 1.117 131 K CA 0.104 56.245 56.287 -0.243 0.000 0.965 131 K CB 0.848 33.200 32.500 -0.245 0.000 0.983 131 K HN -0.091 nan 8.250 nan 0.000 0.531 132 F N 0.868 120.799 119.950 -0.032 0.000 2.529 132 F HA 0.204 4.732 4.527 0.000 0.000 0.320 132 F C 0.602 176.398 175.800 -0.007 0.000 1.118 132 F CA -1.009 56.988 58.000 -0.005 0.000 0.915 132 F CB 1.816 40.829 39.000 0.022 0.000 1.161 132 F HN -0.189 nan 8.300 nan 0.000 0.445 133 D N 1.208 121.695 120.400 0.145 0.000 2.144 133 D HA -0.036 4.604 4.640 0.001 0.000 0.200 133 D C 0.417 176.780 176.300 0.105 0.000 0.978 133 D CA 1.398 55.452 54.000 0.091 0.000 0.833 133 D CB 0.242 41.074 40.800 0.053 0.000 0.961 133 D HN 0.041 nan 8.370 nan 0.000 0.470 134 V N 1.664 121.664 119.914 0.144 0.000 2.328 134 V HA 0.251 4.371 4.120 0.001 0.000 0.278 134 V C -0.057 176.087 176.094 0.083 0.000 1.021 134 V CA -0.567 61.790 62.300 0.095 0.000 0.838 134 V CB 2.007 33.879 31.823 0.081 0.000 0.999 134 V HN -0.243 nan 8.190 nan 0.000 0.447 135 V N 5.545 125.490 119.914 0.050 0.000 2.378 135 V HA 0.386 4.506 4.120 0.001 0.000 0.288 135 V C 0.028 176.136 176.094 0.024 0.000 1.016 135 V CA -0.533 61.785 62.300 0.031 0.000 0.840 135 V CB 1.598 33.453 31.823 0.054 0.000 0.994 135 V HN 0.953 nan 8.190 nan 0.000 0.431 136 Q N 4.122 123.934 119.800 0.021 0.000 2.261 136 Q HA 0.524 4.864 4.340 0.001 0.000 0.252 136 Q C -1.575 174.494 176.000 0.114 0.000 0.915 136 Q CA -0.428 55.366 55.803 -0.016 0.000 0.915 136 Q CB 1.405 30.057 28.738 -0.142 0.000 1.204 136 Q HN 0.633 nan 8.270 nan 0.000 0.421 137 F N 2.264 122.175 119.950 -0.066 0.000 2.507 137 F HA 0.520 5.047 4.527 0.001 0.000 0.325 137 F C -1.348 174.457 175.800 0.008 0.000 1.116 137 F CA -0.556 57.452 58.000 0.013 0.000 0.930 137 F CB 2.136 41.124 39.000 -0.019 0.000 1.146 137 F HN 0.472 nan 8.300 nan 0.000 0.447 138 S N 7.212 122.387 115.700 -0.875 0.000 2.530 138 S HA 0.415 4.885 4.470 0.001 0.000 0.322 138 S C -2.827 171.111 174.600 -1.103 0.000 1.085 138 S CA -1.284 56.484 58.200 -0.720 0.000 1.096 138 S CB 1.468 64.571 63.200 -0.161 0.000 0.988 138 S HN 0.394 nan 8.310 nan 0.000 0.466 139 P HA 0.124 nan 4.420 nan 0.000 0.273 139 P C -0.281 176.943 177.300 -0.127 0.000 1.428 139 P CA -0.190 62.732 63.100 -0.297 0.000 0.995 139 P CB 0.082 31.757 31.700 -0.042 0.000 1.286 140 E N 3.231 123.397 120.200 -0.058 0.000 2.415 140 E HA -0.090 4.260 4.350 0.001 0.000 0.263 140 E C 0.054 176.604 176.600 -0.082 0.000 0.995 140 E CA 0.170 56.553 56.400 -0.029 0.000 0.915 140 E CB -0.007 29.756 29.700 0.104 0.000 0.951 140 E HN 0.312 nan 8.360 nan 0.000 0.449 141 D N 2.220 122.551 120.400 -0.114 0.000 2.947 141 D HA -0.237 4.403 4.640 0.001 0.000 0.224 141 D C 0.626 176.889 176.300 -0.063 0.000 1.132 141 D CA 0.905 54.804 54.000 -0.168 0.000 0.801 141 D CB -1.168 39.343 40.800 -0.481 0.000 1.097 141 D HN 0.529 nan 8.370 nan 0.000 0.431 142 A N -0.666 122.149 122.820 -0.007 0.000 1.917 142 A HA -0.222 4.098 4.320 0.001 0.000 0.219 142 A C 2.305 179.927 177.584 0.063 0.000 1.182 142 A CA 2.813 54.868 52.037 0.030 0.000 0.633 142 A CB -0.867 18.153 19.000 0.032 0.000 0.819 142 A HN 0.668 nan 8.150 nan 0.000 0.448 143 T N -2.994 111.616 114.554 0.093 0.000 3.035 143 T HA 0.020 4.370 4.350 0.001 0.000 0.268 143 T C 1.434 176.185 174.700 0.084 0.000 1.109 143 T CA 1.026 63.203 62.100 0.128 0.000 1.119 143 T CB -0.186 68.772 68.868 0.150 0.000 0.900 143 T HN 0.511 nan 8.240 nan 0.000 0.503 144 R N 0.916 121.444 120.500 0.047 0.000 2.507 144 R HA 0.359 4.699 4.340 0.001 0.000 0.298 144 R C -0.122 176.212 176.300 0.057 0.000 0.999 144 R CA -0.209 55.920 56.100 0.048 0.000 1.082 144 R CB 0.570 30.887 30.300 0.028 0.000 1.246 144 R HN 0.220 nan 8.270 nan 0.000 0.553 145 S N 0.995 116.736 115.700 0.068 0.000 2.610 145 S HA 0.029 4.499 4.470 0.001 0.000 0.273 145 S C -0.278 174.391 174.600 0.114 0.000 1.274 145 S CA -0.653 57.610 58.200 0.106 0.000 1.023 145 S CB 1.433 64.711 63.200 0.131 0.000 0.962 145 S HN 0.200 nan 8.310 nan 0.000 0.523 146 D N 0.349 120.833 120.400 0.140 0.000 2.493 146 D HA 0.015 4.655 4.640 0.001 0.000 0.240 146 D C 1.180 177.563 176.300 0.139 0.000 1.142 146 D CA 0.000 54.077 54.000 0.127 0.000 0.872 146 D CB 0.643 41.522 40.800 0.131 0.000 1.173 146 D HN 0.354 nan 8.370 nan 0.000 0.467 147 R N 3.781 124.336 120.500 0.093 0.000 2.092 147 R HA -0.056 4.285 4.340 0.001 0.000 0.231 147 R C 1.817 178.157 176.300 0.067 0.000 1.119 147 R CA 1.946 58.085 56.100 0.065 0.000 0.970 147 R CB -0.727 29.598 30.300 0.040 0.000 0.864 147 R HN 0.546 nan 8.270 nan 0.000 0.440 148 A N -0.267 122.607 122.820 0.090 0.000 1.877 148 A HA -0.146 4.175 4.320 0.001 0.000 0.216 148 A C 2.134 179.800 177.584 0.136 0.000 1.186 148 A CA 1.452 53.544 52.037 0.092 0.000 0.620 148 A CB -0.933 18.125 19.000 0.097 0.000 0.822 148 A HN 0.459 nan 8.150 nan 0.000 0.443 149 F N 0.185 120.149 119.950 0.025 0.000 2.216 149 F HA -0.120 4.407 4.527 0.001 0.000 0.300 149 F C 1.810 177.637 175.800 0.044 0.000 1.085 149 F CA 1.368 59.388 58.000 0.032 0.000 1.326 149 F CB -0.280 38.740 39.000 0.033 0.000 1.027 149 F HN 0.215 nan 8.300 nan 0.000 0.497 150 L N 0.388 121.600 121.223 -0.017 0.000 2.046 150 L HA -0.148 4.192 4.340 0.001 0.000 0.208 150 L C 2.152 178.949 176.870 -0.122 0.000 1.077 150 L CA 1.807 56.593 54.840 -0.090 0.000 0.747 150 L CB -0.846 41.212 42.059 -0.002 0.000 0.896 150 L HN 0.199 nan 8.230 nan 0.000 0.432 151 I N -0.412 120.117 120.570 -0.067 0.000 2.226 151 I HA -0.295 3.875 4.170 0.001 0.000 0.245 151 I C 2.401 178.471 176.117 -0.078 0.000 1.100 151 I CA 1.458 62.733 61.300 -0.042 0.000 1.374 151 I CB -0.375 37.618 38.000 -0.012 0.000 1.057 151 I HN 0.370 nan 8.210 nan 0.000 0.413 152 E N 0.906 121.020 120.200 -0.143 0.000 2.038 152 E HA -0.249 4.102 4.350 0.001 0.000 0.195 152 E C 2.380 178.825 176.600 -0.257 0.000 1.000 152 E CA 1.429 57.724 56.400 -0.174 0.000 0.803 152 E CB -0.264 29.353 29.700 -0.139 0.000 0.750 152 E HN 0.532 nan 8.360 nan 0.000 0.448 153 A N 0.933 123.473 122.820 -0.467 0.000 1.908 153 A HA -0.161 4.159 4.320 0.001 0.000 0.218 153 A C 2.506 180.011 177.584 -0.131 0.000 1.181 153 A CA 1.335 53.168 52.037 -0.340 0.000 0.627 153 A CB -0.667 18.126 19.000 -0.345 0.000 0.818 153 A HN 0.127 nan 8.150 nan 0.000 0.445 154 V N -0.406 119.487 119.914 -0.035 0.000 2.358 154 V HA -0.247 3.874 4.120 0.001 0.000 0.246 154 V C 2.719 178.819 176.094 0.009 0.000 1.047 154 V CA 2.286 64.623 62.300 0.063 0.000 1.035 154 V CB -0.669 31.226 31.823 0.120 0.000 0.658 154 V HN 0.694 nan 8.190 nan 0.000 0.452 155 Q N 0.420 120.214 119.800 -0.010 0.000 2.050 155 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 155 Q C 2.205 178.176 176.000 -0.048 0.000 0.980 155 Q CA 2.664 58.463 55.803 -0.007 0.000 0.840 155 Q CB -0.783 27.954 28.738 -0.002 0.000 0.898 155 Q HN 0.650 nan 8.270 nan 0.000 0.424 156 T N 0.393 114.893 114.554 -0.090 0.000 2.665 156 T HA -0.236 4.115 4.350 0.001 0.000 0.268 156 T C 1.738 176.338 174.700 -0.166 0.000 1.035 156 T CA 1.722 63.750 62.100 -0.119 0.000 1.151 156 T CB -0.754 68.027 68.868 -0.146 0.000 0.862 156 T HN 0.485 nan 8.240 nan 0.000 0.438 157 A N 0.926 123.594 122.820 -0.253 0.000 1.902 157 A HA -0.011 4.309 4.320 0.001 0.000 0.217 157 A C 2.328 179.830 177.584 -0.136 0.000 1.181 157 A CA 1.219 53.077 52.037 -0.298 0.000 0.623 157 A CB -0.781 17.956 19.000 -0.438 0.000 0.818 157 A HN 0.538 nan 8.150 nan 0.000 0.443 158 I N -0.061 120.458 120.570 -0.085 0.000 2.179 158 I HA -0.252 3.918 4.170 0.001 0.000 0.242 158 I C 1.869 177.962 176.117 -0.041 0.000 1.088 158 I CA 1.555 62.823 61.300 -0.053 0.000 1.357 158 I CB -0.547 37.442 38.000 -0.019 0.000 1.051 158 I HN 0.234 nan 8.210 nan 0.000 0.409 159 D N 1.177 121.554 120.400 -0.039 0.000 2.149 159 D HA -0.159 4.482 4.640 0.001 0.000 0.198 159 D C 2.023 178.303 176.300 -0.033 0.000 0.990 159 D CA 1.594 55.578 54.000 -0.028 0.000 0.839 159 D CB -0.126 40.658 40.800 -0.027 0.000 0.948 159 D HN 0.379 nan 8.370 nan 0.000 0.460 160 A N -0.830 121.958 122.820 -0.053 0.000 2.238 160 A HA 0.438 4.759 4.320 0.001 0.000 0.208 160 A C 1.708 179.270 177.584 -0.037 0.000 1.177 160 A CA 1.132 53.139 52.037 -0.050 0.000 0.804 160 A CB 0.070 19.027 19.000 -0.071 0.000 0.823 160 A HN 0.280 nan 8.150 nan 0.000 0.482 161 G N -2.292 106.488 108.800 -0.033 0.000 2.192 161 G HA2 0.164 4.124 3.960 0.001 0.000 0.193 161 G HA3 0.164 4.124 3.960 0.001 0.000 0.193 161 G C 0.379 175.270 174.900 -0.015 0.000 0.999 161 G CA -0.057 45.032 45.100 -0.018 0.000 0.659 161 G HN 1.472 nan 8.290 nan 0.000 0.503 162 A N 1.154 123.956 122.820 -0.030 0.000 2.491 162 A HA 0.601 4.921 4.320 0.001 0.000 0.261 162 A C 1.441 178.991 177.584 -0.057 0.000 1.101 162 A CA 1.542 53.565 52.037 -0.023 0.000 0.772 162 A CB 0.154 19.150 19.000 -0.006 0.000 1.043 162 A HN 1.357 nan 8.150 nan 0.000 0.501 163 T N -0.332 114.189 114.554 -0.055 0.000 3.069 163 T HA 0.374 4.724 4.350 0.001 0.000 0.252 163 T C 0.111 174.726 174.700 -0.141 0.000 1.053 163 T CA 0.115 62.165 62.100 -0.084 0.000 0.964 163 T CB -0.243 68.601 68.868 -0.041 0.000 1.005 163 T HN 0.342 nan 8.240 nan 0.000 0.532 164 V N 2.451 122.270 119.914 -0.158 0.000 2.577 164 V HA 0.514 4.635 4.120 0.001 0.000 0.303 164 V C -1.087 174.838 176.094 -0.282 0.000 1.042 164 V CA -1.093 61.070 62.300 -0.228 0.000 0.872 164 V CB 2.033 33.767 31.823 -0.149 0.000 0.998 164 V HN 0.302 nan 8.190 nan 0.000 0.423 165 I N 3.901 124.189 120.570 -0.471 0.000 2.389 165 I HA 0.427 4.598 4.170 0.001 0.000 0.288 165 I C -0.321 175.619 176.117 -0.294 0.000 0.999 165 I CA -0.468 60.594 61.300 -0.398 0.000 1.129 165 I CB 1.704 39.312 38.000 -0.654 0.000 1.288 165 I HN 0.740 nan 8.210 nan 0.000 0.444 166 N N 7.186 125.744 118.700 -0.237 0.000 2.417 166 N HA 0.421 5.162 4.740 0.001 0.000 0.274 166 N C -1.136 174.316 175.510 -0.096 0.000 0.987 166 N CA -0.440 52.496 53.050 -0.190 0.000 0.912 166 N CB 1.115 39.378 38.487 -0.374 0.000 1.177 166 N HN 0.291 nan 8.380 nan 0.000 0.490 167 I N 5.362 125.965 120.570 0.055 0.000 2.307 167 I HA 0.368 4.539 4.170 0.001 0.000 0.289 167 I C -2.258 174.003 176.117 0.239 0.000 1.021 167 I CA -2.302 59.052 61.300 0.090 0.000 1.224 167 I CB 0.729 38.717 38.000 -0.021 0.000 1.376 167 I HN 0.466 nan 8.210 nan 0.000 0.470 168 P HA 0.225 nan 4.420 nan 0.000 0.296 168 P C -0.686 176.730 177.300 0.193 0.000 1.301 168 P CA -0.457 62.754 63.100 0.185 0.000 0.862 168 P CB 1.883 33.627 31.700 0.074 0.000 1.046 169 D N 1.747 122.229 120.400 0.136 0.000 2.639 169 D HA 0.100 4.740 4.640 0.001 0.000 0.233 169 D C 0.870 177.253 176.300 0.139 0.000 1.161 169 D CA -0.098 53.923 54.000 0.035 0.000 1.003 169 D CB -0.347 40.318 40.800 -0.225 0.000 1.034 169 D HN 0.088 nan 8.370 nan 0.000 0.514 170 T N 0.495 115.100 114.554 0.086 0.000 2.720 170 T HA -0.121 4.229 4.350 0.001 0.000 0.268 170 T C 1.923 176.536 174.700 -0.145 0.000 1.037 170 T CA 1.010 63.122 62.100 0.019 0.000 1.144 170 T CB 0.095 68.930 68.868 -0.055 0.000 0.864 170 T HN 0.254 nan 8.240 nan 0.000 0.444 171 V N 0.292 120.107 119.914 -0.164 0.000 2.719 171 V HA 0.182 4.302 4.120 0.001 0.000 0.252 171 V C 2.184 177.985 176.094 -0.488 0.000 1.065 171 V CA 1.282 63.375 62.300 -0.345 0.000 1.086 171 V CB -0.917 30.693 31.823 -0.355 0.000 0.700 171 V HN 0.738 nan 8.190 nan 0.000 0.467 172 G N -0.969 107.693 108.800 -0.231 0.000 2.157 172 G HA2 -0.288 3.672 3.960 0.001 0.000 0.239 172 G HA3 -0.288 3.672 3.960 0.001 0.000 0.239 172 G C 0.230 175.185 174.900 0.092 0.000 0.982 172 G CA 0.278 45.328 45.100 -0.084 0.000 0.650 172 G HN 0.459 nan 8.290 nan 0.000 0.527 173 Y N 0.966 121.253 120.300 -0.021 0.000 2.607 173 Y HA 0.483 5.033 4.550 0.001 0.000 0.266 173 Y C 1.643 177.527 175.900 -0.026 0.000 1.178 173 Y CA -0.419 57.670 58.100 -0.019 0.000 1.226 173 Y CB -0.214 38.244 38.460 -0.003 0.000 1.144 173 Y HN 0.209 nan 8.280 nan 0.000 0.528 174 T N 1.493 116.093 114.554 0.078 0.000 2.824 174 T HA 0.427 4.778 4.350 0.001 0.000 0.277 174 T C 0.085 174.789 174.700 0.007 0.000 0.975 174 T CA -0.332 61.786 62.100 0.031 0.000 0.966 174 T CB 0.530 69.372 68.868 -0.043 0.000 1.054 174 T HN 0.526 nan 8.240 nan 0.000 0.533 175 N N 0.467 119.192 118.700 0.042 0.000 2.629 175 N HA 0.509 5.249 4.740 0.001 0.000 0.279 175 N C -2.602 172.971 175.510 0.106 0.000 1.344 175 N CA -1.659 51.418 53.050 0.046 0.000 0.789 175 N CB 0.703 39.218 38.487 0.048 0.000 1.508 175 N HN 0.094 nan 8.380 nan 0.000 0.516 176 P HA -0.079 nan 4.420 nan 0.000 0.218 176 P C 0.709 178.106 177.300 0.162 0.000 1.148 176 P CA 1.601 64.790 63.100 0.148 0.000 0.822 176 P CB 0.092 31.853 31.700 0.101 0.000 0.784 177 T N -0.948 113.678 114.554 0.121 0.000 2.737 177 T HA -0.147 4.203 4.350 0.001 0.000 0.265 177 T C 1.733 176.513 174.700 0.132 0.000 1.038 177 T CA 1.212 63.376 62.100 0.107 0.000 1.144 177 T CB -0.567 68.346 68.868 0.075 0.000 0.866 177 T HN 0.261 nan 8.240 nan 0.000 0.434 178 E N -0.403 119.888 120.200 0.152 0.000 2.072 178 E HA -0.068 4.282 4.350 0.001 0.000 0.191 178 E C 1.870 178.630 176.600 0.266 0.000 0.985 178 E CA 0.680 57.182 56.400 0.170 0.000 0.801 178 E CB -0.102 29.692 29.700 0.156 0.000 0.750 178 E HN 0.340 nan 8.360 nan 0.000 0.452 179 F N 0.569 120.587 119.950 0.113 0.000 2.163 179 F HA 0.029 4.557 4.527 0.001 0.000 0.297 179 F C 2.124 178.074 175.800 0.250 0.000 1.094 179 F CA 1.509 59.617 58.000 0.180 0.000 1.290 179 F CB -0.751 38.350 39.000 0.169 0.000 1.017 179 F HN 0.023 nan 8.300 nan 0.000 0.483 180 G N -0.894 108.062 108.800 0.259 0.000 2.418 180 G HA2 -0.346 3.614 3.960 0.001 0.000 0.217 180 G HA3 -0.346 3.614 3.960 0.001 0.000 0.217 180 G C 1.486 176.454 174.900 0.113 0.000 1.158 180 G CA 0.961 46.147 45.100 0.144 0.000 0.771 180 G HN 0.376 nan 8.290 nan 0.000 0.545 181 Q N 0.121 119.981 119.800 0.100 0.000 2.135 181 Q HA -0.018 4.323 4.340 0.001 0.000 0.204 181 Q C 2.342 178.353 176.000 0.019 0.000 0.981 181 Q CA 1.347 57.181 55.803 0.052 0.000 0.856 181 Q CB -0.477 28.295 28.738 0.057 0.000 0.902 181 Q HN 0.515 nan 8.270 nan 0.000 0.425 182 L N -0.822 120.416 121.223 0.024 0.000 2.012 182 L HA -0.167 4.173 4.340 0.001 0.000 0.210 182 L C 1.826 178.567 176.870 -0.215 0.000 1.073 182 L CA 1.476 56.258 54.840 -0.096 0.000 0.748 182 L CB -0.275 41.707 42.059 -0.128 0.000 0.891 182 L HN 0.296 nan 8.230 nan 0.000 0.431 183 F N -0.335 119.486 119.950 -0.215 0.000 2.171 183 F HA -0.221 4.307 4.527 0.001 0.000 0.300 183 F C 2.755 178.402 175.800 -0.256 0.000 1.090 183 F CA 1.138 59.008 58.000 -0.218 0.000 1.293 183 F CB -0.311 38.561 39.000 -0.213 0.000 1.013 183 F HN 0.157 nan 8.300 nan 0.000 0.486 184 Q N 0.202 119.973 119.800 -0.048 0.000 2.119 184 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 184 Q C 1.687 177.584 176.000 -0.173 0.000 0.972 184 Q CA 1.327 57.044 55.803 -0.142 0.000 0.847 184 Q CB -0.523 28.164 28.738 -0.085 0.000 0.903 184 Q HN 0.412 nan 8.270 nan 0.000 0.433 185 D N 0.655 120.979 120.400 -0.126 0.000 2.117 185 D HA -0.114 4.527 4.640 0.001 0.000 0.197 185 D C 2.111 178.325 176.300 -0.143 0.000 0.987 185 D CA 0.736 54.668 54.000 -0.113 0.000 0.829 185 D CB -0.200 40.553 40.800 -0.079 0.000 0.961 185 D HN 0.197 nan 8.370 nan 0.000 0.460 186 L N 0.154 121.263 121.223 -0.190 0.000 2.046 186 L HA -0.119 4.222 4.340 0.001 0.000 0.208 186 L C 2.632 179.368 176.870 -0.223 0.000 1.077 186 L CA 0.956 55.704 54.840 -0.154 0.000 0.747 186 L CB -0.275 41.672 42.059 -0.187 0.000 0.896 186 L HN -0.042 nan 8.230 nan 0.000 0.432 187 R N 0.128 120.282 120.500 -0.577 0.000 2.081 187 R HA -0.188 4.153 4.340 0.001 0.000 0.235 187 R C 2.548 178.619 176.300 -0.382 0.000 1.131 187 R CA 1.459 57.002 56.100 -0.927 0.000 0.960 187 R CB -0.155 29.525 30.300 -1.035 0.000 0.856 187 R HN 0.188 nan 8.270 nan 0.000 0.436 188 R N 0.063 120.412 120.500 -0.251 0.000 2.092 188 R HA -0.093 4.248 4.340 0.001 0.000 0.231 188 R C 1.089 177.341 176.300 -0.080 0.000 1.119 188 R CA 1.477 57.493 56.100 -0.140 0.000 0.970 188 R CB 0.165 30.401 30.300 -0.108 0.000 0.864 188 R HN 0.274 nan 8.270 nan 0.000 0.440 189 E N -0.296 119.865 120.200 -0.065 0.000 2.415 189 E HA 0.086 4.437 4.350 0.001 0.000 0.197 189 E C 0.201 176.811 176.600 0.017 0.000 1.007 189 E CA 0.205 56.594 56.400 -0.019 0.000 0.890 189 E CB 0.663 30.353 29.700 -0.016 0.000 0.891 189 E HN 0.310 nan 8.360 nan 0.000 0.496 190 I N 2.463 123.060 120.570 0.046 0.000 2.330 190 I HA 0.091 4.261 4.170 0.001 0.000 0.286 190 I C 1.514 177.711 176.117 0.132 0.000 1.025 190 I CA -0.212 61.158 61.300 0.117 0.000 1.197 190 I CB 1.376 39.506 38.000 0.218 0.000 1.358 190 I HN -0.147 nan 8.210 nan 0.000 0.467 191 K N 4.401 124.856 120.400 0.092 0.000 2.103 191 K HA -0.208 4.112 4.320 0.001 0.000 0.207 191 K C 1.188 177.858 176.600 0.117 0.000 1.048 191 K CA 1.764 58.100 56.287 0.081 0.000 0.930 191 K CB 0.229 32.761 32.500 0.053 0.000 0.716 191 K HN 0.554 nan 8.250 nan 0.000 0.444 192 Q N -0.228 119.653 119.800 0.134 0.000 2.482 192 Q HA -0.004 4.336 4.340 0.001 0.000 0.209 192 Q C 1.167 177.296 176.000 0.215 0.000 0.961 192 Q CA 0.277 56.163 55.803 0.139 0.000 0.945 192 Q CB -0.241 28.556 28.738 0.098 0.000 1.012 192 Q HN 0.310 nan 8.270 nan 0.000 0.515 193 F N 1.662 121.684 119.950 0.119 0.000 2.087 193 F HA -0.293 4.235 4.527 0.000 0.000 0.299 193 F C 1.144 177.052 175.800 0.180 0.000 1.100 193 F CA 1.771 59.868 58.000 0.160 0.000 1.226 193 F CB 0.132 39.095 39.000 -0.061 0.000 0.983 193 F HN 0.119 nan 8.300 nan 0.000 0.479 194 D N -0.306 120.306 120.400 0.353 0.000 2.371 194 D HA -0.085 4.555 4.640 0.001 0.000 0.221 194 D C 1.230 177.605 176.300 0.125 0.000 0.986 194 D CA 0.859 55.007 54.000 0.247 0.000 0.899 194 D CB -0.346 40.577 40.800 0.205 0.000 0.902 194 D HN 0.423 nan 8.370 nan 0.000 0.530 195 D N -0.323 120.138 120.400 0.101 0.000 2.369 195 D HA 0.066 4.707 4.640 0.001 0.000 0.211 195 D C 0.456 176.767 176.300 0.017 0.000 1.077 195 D CA -0.011 54.023 54.000 0.055 0.000 0.842 195 D CB 1.363 42.194 40.800 0.051 0.000 0.947 195 D HN 0.148 nan 8.370 nan 0.000 0.509 196 I N 1.453 122.025 120.570 0.003 0.000 2.474 196 I HA 0.297 4.467 4.170 0.001 0.000 0.294 196 I C 0.360 176.384 176.117 -0.154 0.000 1.005 196 I CA -0.890 60.346 61.300 -0.107 0.000 1.113 196 I CB 2.046 39.943 38.000 -0.171 0.000 1.289 196 I HN -0.281 nan 8.210 nan 0.000 0.436 197 I N 5.790 126.241 120.570 -0.198 0.000 2.436 197 I HA 0.075 4.245 4.170 0.001 0.000 0.289 197 I C -0.502 175.433 176.117 -0.303 0.000 1.083 197 I CA 0.225 61.435 61.300 -0.150 0.000 1.372 197 I CB 0.038 37.980 38.000 -0.098 0.000 1.408 197 I HN 0.246 nan 8.210 nan 0.000 0.516 198 F N 5.273 125.121 119.950 -0.170 0.000 2.443 198 F HA 0.674 5.202 4.527 0.000 0.000 0.335 198 F C 0.537 176.337 175.800 0.000 0.000 1.104 198 F CA -0.317 57.636 58.000 -0.080 0.000 1.013 198 F CB 1.557 40.529 39.000 -0.047 0.000 1.136 198 F HN 0.432 nan 8.300 nan 0.000 0.470 199 A N 1.632 124.534 122.820 0.137 0.000 2.387 199 A HA 0.875 5.195 4.320 0.001 0.000 0.303 199 A C -0.758 176.924 177.584 0.164 0.000 1.145 199 A CA -0.520 51.542 52.037 0.042 0.000 0.801 199 A CB 1.434 20.353 19.000 -0.134 0.000 1.342 199 A HN 0.728 nan 8.150 nan 0.000 0.440 200 S N -0.861 114.894 115.700 0.093 0.000 2.599 200 S HA 0.677 5.147 4.470 0.001 0.000 0.294 200 S C -0.978 173.684 174.600 0.103 0.000 1.094 200 S CA -0.476 57.870 58.200 0.243 0.000 0.931 200 S CB 1.363 64.784 63.200 0.369 0.000 1.093 200 S HN 1.074 nan 8.310 nan 0.000 0.488 201 H N -0.117 118.972 119.070 0.031 0.000 3.036 201 H HA 0.551 5.107 4.556 0.001 0.000 0.295 201 H C -1.157 174.051 175.328 -0.199 0.000 1.124 201 H CA -0.442 55.530 56.048 -0.127 0.000 1.507 201 H CB 0.164 29.831 29.762 -0.159 0.000 1.591 201 H HN 0.878 nan 8.280 nan 0.000 0.510 202 C N 3.095 122.143 119.300 -0.420 0.000 2.351 202 C HA 0.443 4.904 4.460 0.001 0.000 0.359 202 C C 0.070 174.707 174.990 -0.589 0.000 1.193 202 C CA -0.418 58.364 59.018 -0.394 0.000 2.270 202 C CB 0.358 27.908 27.740 -0.318 0.000 2.369 202 C HN 0.868 nan 8.230 nan 0.000 0.553 203 H N -0.385 118.596 119.070 -0.148 0.000 2.670 203 H HA 0.294 4.851 4.556 0.001 0.000 0.361 203 H C -0.340 174.939 175.328 -0.081 0.000 1.169 203 H CA -0.284 55.705 56.048 -0.100 0.000 1.198 203 H CB 1.066 30.789 29.762 -0.066 0.000 1.700 203 H HN 0.548 nan 8.280 nan 0.000 0.542 204 D N 0.406 120.851 120.400 0.075 0.000 2.491 204 D HA 0.049 4.689 4.640 0.001 0.000 0.228 204 D C 0.207 176.543 176.300 0.060 0.000 1.183 204 D CA 0.048 54.067 54.000 0.032 0.000 0.827 204 D CB -0.040 40.765 40.800 0.009 0.000 0.989 204 D HN 0.542 nan 8.370 nan 0.000 0.494 205 D N -0.404 120.053 120.400 0.096 0.000 2.172 205 D HA -0.155 4.485 4.640 0.001 0.000 0.196 205 D C 1.449 177.825 176.300 0.126 0.000 0.999 205 D CA 1.020 55.099 54.000 0.132 0.000 0.856 205 D CB 0.215 41.143 40.800 0.213 0.000 0.934 205 D HN 0.344 nan 8.370 nan 0.000 0.453 206 L N -0.945 120.342 121.223 0.107 0.000 2.693 206 L HA 0.341 4.682 4.340 0.001 0.000 0.235 206 L C 1.019 177.902 176.870 0.022 0.000 1.127 206 L CA -0.210 54.663 54.840 0.055 0.000 0.914 206 L CB -0.164 41.922 42.059 0.046 0.000 1.193 206 L HN 0.139 nan 8.230 nan 0.000 0.502 210 T N 1.050 115.554 114.554 -0.083 0.000 2.708 210 T HA 0.003 4.353 4.350 0.001 0.000 0.266 210 T C 2.155 176.820 174.700 -0.058 0.000 1.037 210 T CA 2.456 64.509 62.100 -0.078 0.000 1.146 210 T CB -0.450 68.379 68.868 -0.065 0.000 0.865 210 T HN 0.905 nan 8.240 nan 0.000 0.435 211 A N 1.701 124.501 122.820 -0.033 0.000 1.933 211 A HA -0.144 4.177 4.320 0.001 0.000 0.218 211 A C 2.135 179.733 177.584 0.024 0.000 1.175 211 A CA 1.845 53.884 52.037 0.002 0.000 0.628 211 A CB -0.832 18.173 19.000 0.008 0.000 0.814 211 A HN 0.627 nan 8.150 nan 0.000 0.444 212 N N -0.041 118.654 118.700 -0.007 0.000 2.142 212 N HA -0.061 4.679 4.740 0.001 0.000 0.186 212 N C 2.008 177.595 175.510 0.129 0.000 1.023 212 N CA 0.974 54.039 53.050 0.026 0.000 0.852 212 N CB -0.247 38.117 38.487 -0.205 0.000 0.998 212 N HN 0.486 nan 8.380 nan 0.000 0.424 213 A N 1.235 124.062 122.820 0.011 0.000 1.902 213 A HA -0.101 4.219 4.320 0.001 0.000 0.217 213 A C 2.126 179.671 177.584 -0.063 0.000 1.181 213 A CA 1.120 53.146 52.037 -0.019 0.000 0.623 213 A CB -0.676 18.253 19.000 -0.119 0.000 0.818 213 A HN 0.178 nan 8.150 nan 0.000 0.443 214 L N -0.988 120.197 121.223 -0.063 0.000 2.109 214 L HA -0.112 4.228 4.340 0.001 0.000 0.207 214 L C 3.040 179.947 176.870 0.062 0.000 1.086 214 L CA 0.851 55.644 54.840 -0.079 0.000 0.760 214 L CB -0.462 41.526 42.059 -0.118 0.000 0.910 214 L HN 0.415 nan 8.230 nan 0.000 0.437 215 A N 0.093 122.973 122.820 0.099 0.000 1.972 215 A HA -0.153 4.168 4.320 0.001 0.000 0.219 215 A C 2.507 180.078 177.584 -0.023 0.000 1.169 215 A CA 1.686 53.793 52.037 0.117 0.000 0.635 215 A CB -0.575 18.529 19.000 0.173 0.000 0.810 215 A HN 0.395 nan 8.150 nan 0.000 0.446 216 A N -0.158 122.570 122.820 -0.153 0.000 1.897 216 A HA -0.000 4.320 4.320 0.001 0.000 0.215 216 A C 2.087 179.347 177.584 -0.540 0.000 1.181 216 A CA 1.345 52.947 52.037 -0.726 0.000 0.620 216 A CB -0.522 17.917 19.000 -0.935 0.000 0.821 216 A HN 0.472 nan 8.150 nan 0.000 0.443 217 I N -0.137 120.279 120.570 -0.257 0.000 2.226 217 I HA -0.266 3.904 4.170 0.001 0.000 0.245 217 I C 2.338 178.444 176.117 -0.017 0.000 1.100 217 I CA 1.562 62.789 61.300 -0.122 0.000 1.374 217 I CB -0.436 37.516 38.000 -0.081 0.000 1.057 217 I HN 0.411 nan 8.210 nan 0.000 0.413 218 E N 0.620 120.861 120.200 0.069 0.000 2.273 218 E HA -0.189 4.161 4.350 0.001 0.000 0.198 218 E C 0.849 177.449 176.600 -0.001 0.000 1.002 218 E CA 0.850 57.304 56.400 0.091 0.000 0.828 218 E CB -0.161 29.638 29.700 0.166 0.000 0.747 218 E HN 0.518 nan 8.360 nan 0.000 0.491 219 N N -0.918 117.747 118.700 -0.058 0.000 2.328 219 N HA 0.090 4.831 4.740 0.001 0.000 0.247 219 N C 0.559 176.049 175.510 -0.033 0.000 1.165 219 N CA 0.650 53.664 53.050 -0.060 0.000 0.873 219 N CB 1.734 40.197 38.487 -0.039 0.000 1.125 219 N HN 0.256 nan 8.380 nan 0.000 0.513 220 G N 0.346 109.154 108.800 0.013 0.000 2.352 220 G HA2 -0.213 3.748 3.960 0.001 0.000 0.204 220 G HA3 -0.213 3.748 3.960 0.001 0.000 0.204 220 G C 0.276 175.305 174.900 0.215 0.000 1.004 220 G CA -0.094 45.130 45.100 0.208 0.000 0.648 220 G HN 0.499 nan 8.290 nan 0.000 0.491 221 A N 0.860 123.664 122.820 -0.026 0.000 2.511 221 A HA 0.594 4.915 4.320 0.001 0.000 0.242 221 A C 1.224 178.813 177.584 0.008 0.000 1.069 221 A CA 1.168 53.183 52.037 -0.036 0.000 0.763 221 A CB 0.022 18.817 19.000 -0.341 0.000 1.001 221 A HN 1.236 nan 8.150 nan 0.000 0.498 222 R N 0.977 121.507 120.500 0.050 0.000 2.577 222 R HA 0.427 4.767 4.340 0.001 0.000 0.344 222 R C 0.190 176.505 176.300 0.026 0.000 1.037 222 R CA -0.288 55.838 56.100 0.043 0.000 1.102 222 R CB 0.298 30.636 30.300 0.064 0.000 1.313 222 R HN 0.630 nan 8.270 nan 0.000 0.561 223 R N 0.423 120.914 120.500 -0.015 0.000 2.629 223 R HA 0.442 4.782 4.340 0.001 0.000 0.266 223 R C -2.126 174.097 176.300 -0.127 0.000 1.051 223 R CA -0.778 55.297 56.100 -0.041 0.000 0.895 223 R CB 2.695 32.986 30.300 -0.015 0.000 1.246 223 R HN 0.027 nan 8.270 nan 0.000 0.459 224 V N 2.987 122.767 119.914 -0.224 0.000 2.638 224 V HA 0.540 4.661 4.120 0.001 0.000 0.306 224 V C -1.334 174.634 176.094 -0.210 0.000 1.052 224 V CA -0.346 61.780 62.300 -0.290 0.000 0.885 224 V CB 2.052 33.571 31.823 -0.507 0.000 0.999 224 V HN 0.884 nan 8.190 nan 0.000 0.424 225 E N 4.704 124.816 120.200 -0.146 0.000 2.195 225 E HA 0.823 5.173 4.350 0.001 0.000 0.271 225 E C -0.031 176.506 176.600 -0.105 0.000 0.923 225 E CA -0.415 55.983 56.400 -0.003 0.000 0.790 225 E CB 2.434 32.085 29.700 -0.082 0.000 1.155 225 E HN 1.066 nan 8.360 nan 0.000 0.402 226 G N 0.858 109.672 108.800 0.024 0.000 2.364 226 G HA2 0.423 4.384 3.960 0.001 0.000 0.286 226 G HA3 0.423 4.384 3.960 0.001 0.000 0.286 226 G C -1.038 173.903 174.900 0.068 0.000 1.241 226 G CA -0.169 44.878 45.100 -0.089 0.000 0.887 226 G HN 0.579 nan 8.290 nan 0.000 0.484 227 T N -2.014 112.572 114.554 0.054 0.000 2.883 227 T HA 0.618 4.968 4.350 0.001 0.000 0.296 227 T C -0.532 174.245 174.700 0.128 0.000 1.117 227 T CA -0.767 61.398 62.100 0.108 0.000 1.006 227 T CB 1.744 70.677 68.868 0.108 0.000 1.191 227 T HN 0.586 nan 8.240 nan 0.000 0.508 228 I N 3.292 123.950 120.570 0.148 0.000 2.581 228 I HA 0.210 4.380 4.170 0.001 0.000 0.285 228 I C 0.872 177.068 176.117 0.131 0.000 1.129 228 I CA 0.690 62.094 61.300 0.172 0.000 1.397 228 I CB -0.847 37.239 38.000 0.144 0.000 1.399 228 I HN 0.867 nan 8.210 nan 0.000 0.537 229 N N 4.497 123.263 118.700 0.109 0.000 2.955 229 N HA -0.164 4.576 4.740 0.001 0.000 0.199 229 N C 1.067 176.605 175.510 0.047 0.000 0.939 229 N CA 1.464 54.557 53.050 0.071 0.000 1.028 229 N CB -1.168 37.369 38.487 0.084 0.000 1.000 229 N HN 0.947 nan 8.380 nan 0.000 0.577 230 G N 0.641 109.469 108.800 0.047 0.000 2.179 230 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 230 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 230 G C 0.271 175.195 174.900 0.040 0.000 1.010 230 G CA 0.664 45.776 45.100 0.022 0.000 0.736 230 G HN 0.928 nan 8.290 nan 0.000 0.513 231 I N -1.927 118.682 120.570 0.065 0.000 2.823 231 I HA 0.765 4.936 4.170 0.001 0.000 0.290 231 I C 0.892 177.058 176.117 0.082 0.000 1.091 231 I CA -0.069 61.273 61.300 0.069 0.000 1.365 231 I CB 1.518 39.569 38.000 0.085 0.000 1.427 231 I HN 1.320 nan 8.210 nan 0.000 0.583 232 G N 1.888 110.733 108.800 0.074 0.000 2.347 232 G HA2 0.293 4.254 3.960 0.001 0.000 0.477 232 G HA3 0.293 4.254 3.960 0.001 0.000 0.477 232 G C -0.547 174.404 174.900 0.084 0.000 1.349 232 G CA -0.059 45.092 45.100 0.086 0.000 1.000 232 G HN 1.295 nan 8.290 nan 0.000 0.605 233 E N -1.267 118.977 120.200 0.073 0.000 3.611 233 E HA -0.256 4.095 4.350 0.001 0.000 0.238 233 E C 1.746 178.352 176.600 0.010 0.000 1.468 233 E CA 2.274 58.697 56.400 0.038 0.000 2.235 233 E CB -0.842 28.898 29.700 0.066 0.000 2.090 233 E HN 0.848 nan 8.360 nan 0.000 0.483 234 R N -0.668 119.819 120.500 -0.021 0.000 2.054 234 R HA 0.359 4.699 4.340 0.001 0.000 0.223 234 R C 1.706 178.013 176.300 0.012 0.000 1.176 234 R CA 1.239 57.331 56.100 -0.014 0.000 0.934 234 R CB -0.317 29.962 30.300 -0.035 0.000 0.828 234 R HN 0.425 nan 8.270 nan 0.000 0.441 235 A N 0.598 123.431 122.820 0.023 0.000 2.460 235 A HA 0.455 4.775 4.320 0.001 0.000 0.258 235 A C 0.260 177.879 177.584 0.058 0.000 1.300 235 A CA 0.306 52.367 52.037 0.040 0.000 0.913 235 A CB 0.044 19.073 19.000 0.049 0.000 1.031 235 A HN 0.539 nan 8.150 nan 0.000 0.512 236 G N -0.190 108.657 108.800 0.079 0.000 2.699 236 G HA2 -0.079 3.882 3.960 0.001 0.000 0.686 236 G HA3 -0.079 3.882 3.960 0.001 0.000 0.686 236 G C -0.912 174.055 174.900 0.111 0.000 1.301 236 G CA -0.504 44.646 45.100 0.083 0.000 0.816 236 G HN 0.389 nan 8.290 nan 0.000 0.595 237 N N -0.884 117.836 118.700 0.034 0.000 2.530 237 N HA 0.690 5.431 4.740 0.001 0.000 0.283 237 N C 0.513 175.925 175.510 -0.162 0.000 1.238 237 N CA -0.054 52.916 53.050 -0.134 0.000 0.971 237 N CB 0.557 38.957 38.487 -0.145 0.000 1.195 237 N HN 0.708 nan 8.380 nan 0.000 0.583 238 T N 0.943 115.333 114.554 -0.273 0.000 2.871 238 T HA 0.188 4.538 4.350 0.001 0.000 0.296 238 T C 0.205 174.842 174.700 -0.105 0.000 0.998 238 T CA -0.128 61.857 62.100 -0.192 0.000 1.162 238 T CB -0.125 68.597 68.868 -0.244 0.000 0.947 238 T HN 0.477 nan 8.240 nan 0.000 0.536 239 A N 4.832 127.612 122.820 -0.066 0.000 2.457 239 A HA 0.326 4.646 4.320 0.001 0.000 0.298 239 A C 1.484 179.063 177.584 -0.009 0.000 1.288 239 A CA -0.482 51.541 52.037 -0.024 0.000 0.956 239 A CB -0.409 18.569 19.000 -0.037 0.000 1.135 239 A HN 1.004 nan 8.150 nan 0.000 0.535 240 L N 1.547 122.817 121.223 0.078 0.000 2.127 240 L HA -0.223 4.117 4.340 0.001 0.000 0.211 240 L C 2.490 179.470 176.870 0.183 0.000 1.089 240 L CA 1.956 56.925 54.840 0.214 0.000 0.757 240 L CB -0.312 42.004 42.059 0.428 0.000 0.899 240 L HN 0.939 nan 8.230 nan 0.000 0.434 241 E N 0.602 120.710 120.200 -0.153 0.000 2.077 241 E HA -0.245 4.105 4.350 0.001 0.000 0.193 241 E C 1.986 178.317 176.600 -0.449 0.000 0.989 241 E CA 1.321 57.161 56.400 -0.934 0.000 0.800 241 E CB 0.078 29.215 29.700 -0.939 0.000 0.746 241 E HN 0.495 nan 8.360 nan 0.000 0.452 242 E N -0.162 119.909 120.200 -0.215 0.000 2.110 242 E HA -0.168 4.182 4.350 0.001 0.000 0.193 242 E C 2.184 178.735 176.600 -0.082 0.000 0.988 242 E CA 1.311 57.632 56.400 -0.131 0.000 0.804 242 E CB 0.122 29.769 29.700 -0.089 0.000 0.745 242 E HN 0.167 nan 8.360 nan 0.000 0.458 243 V N 1.241 121.127 119.914 -0.046 0.000 2.358 243 V HA -0.253 3.867 4.120 0.001 0.000 0.246 243 V C 2.298 178.446 176.094 0.091 0.000 1.047 243 V CA 1.817 64.101 62.300 -0.027 0.000 1.035 243 V CB -0.638 31.132 31.823 -0.088 0.000 0.658 243 V HN 0.315 nan 8.190 nan 0.000 0.452 244 A N -0.205 122.752 122.820 0.229 0.000 1.898 244 A HA -0.139 4.181 4.320 0.001 0.000 0.216 244 A C 2.364 180.002 177.584 0.090 0.000 1.181 244 A CA 1.976 54.152 52.037 0.233 0.000 0.620 244 A CB -0.614 18.492 19.000 0.177 0.000 0.819 244 A HN 0.343 nan 8.150 nan 0.000 0.442 245 V N -0.130 119.778 119.914 -0.010 0.000 2.358 245 V HA -0.217 3.904 4.120 0.001 0.000 0.246 245 V C 3.033 179.176 176.094 0.082 0.000 1.047 245 V CA 1.795 64.111 62.300 0.025 0.000 1.035 245 V CB -1.275 30.514 31.823 -0.055 0.000 0.658 245 V HN 0.606 nan 8.190 nan 0.000 0.452 246 A N 0.042 122.882 122.820 0.034 0.000 1.877 246 A HA -0.172 4.149 4.320 0.001 0.000 0.216 246 A C 2.227 179.873 177.584 0.105 0.000 1.186 246 A CA 1.862 53.931 52.037 0.052 0.000 0.620 246 A CB -0.600 18.378 19.000 -0.035 0.000 0.822 246 A HN 0.493 nan 8.150 nan 0.000 0.443 247 L N -1.499 119.741 121.223 0.029 0.000 2.079 247 L HA -0.243 4.098 4.340 0.001 0.000 0.210 247 L C 2.676 179.671 176.870 0.209 0.000 1.081 247 L CA 1.928 56.830 54.840 0.104 0.000 0.752 247 L CB -0.662 41.451 42.059 0.089 0.000 0.896 247 L HN 0.687 nan 8.230 nan 0.000 0.433 248 H N 0.242 119.367 119.070 0.091 0.000 2.307 248 H HA -0.085 4.471 4.556 0.000 0.000 0.303 248 H C 2.182 177.562 175.328 0.087 0.000 1.073 248 H CA 1.695 57.790 56.048 0.079 0.000 1.338 248 H CB -0.025 29.766 29.762 0.049 0.000 1.389 248 H HN 0.133 nan 8.280 nan 0.000 0.503 249 I N 0.046 120.623 120.570 0.013 0.000 2.286 249 I HA -0.155 4.015 4.170 0.001 0.000 0.248 249 I C 0.904 177.015 176.117 -0.010 0.000 1.115 249 I CA 1.025 62.288 61.300 -0.062 0.000 1.392 249 I CB -0.037 37.983 38.000 0.033 0.000 1.065 249 I HN 0.175 nan 8.210 nan 0.000 0.418 250 R N 1.064 121.632 120.500 0.113 0.000 3.311 250 R HA 0.127 4.467 4.340 0.001 0.000 0.332 250 R C 1.148 177.583 176.300 0.225 0.000 1.317 250 R CA -0.074 56.118 56.100 0.153 0.000 1.192 250 R CB -0.008 30.390 30.300 0.165 0.000 1.454 250 R HN 0.283 nan 8.270 nan 0.000 0.605 251 K N 1.537 122.012 120.400 0.125 0.000 2.211 251 K HA -0.180 4.140 4.320 0.001 0.000 0.204 251 K C 1.217 177.874 176.600 0.095 0.000 1.047 251 K CA 1.977 58.339 56.287 0.125 0.000 0.935 251 K CB 0.274 32.805 32.500 0.051 0.000 0.728 251 K HN 0.292 nan 8.250 nan 0.000 0.452 252 D N -0.013 120.426 120.400 0.066 0.000 2.117 252 D HA -0.231 4.409 4.640 0.001 0.000 0.197 252 D C 1.874 178.196 176.300 0.037 0.000 0.987 252 D CA 1.139 55.163 54.000 0.041 0.000 0.829 252 D CB -0.566 40.255 40.800 0.034 0.000 0.961 252 D HN 0.298 nan 8.370 nan 0.000 0.460 253 F N 0.222 120.099 119.950 -0.123 0.000 2.147 253 F HA -0.012 4.515 4.527 0.001 0.000 0.291 253 F C 2.072 177.723 175.800 -0.248 0.000 1.093 253 F CA 0.801 58.649 58.000 -0.253 0.000 1.263 253 F CB -0.216 38.505 39.000 -0.465 0.000 1.036 253 F HN -0.240 nan 8.300 nan 0.000 0.481 254 Y N 0.134 120.549 120.300 0.193 0.000 2.395 254 Y HA 0.016 4.566 4.550 0.000 0.000 0.293 254 Y C 0.866 176.768 175.900 0.003 0.000 1.123 254 Y CA 0.630 58.786 58.100 0.095 0.000 1.227 254 Y CB -0.558 38.009 38.460 0.179 0.000 1.012 254 Y HN 0.055 nan 8.280 nan 0.000 0.552 255 Q N -0.828 119.051 119.800 0.131 0.000 2.463 255 Q HA -0.169 4.172 4.340 0.001 0.000 0.299 255 Q C -0.512 175.545 176.000 0.095 0.000 1.353 255 Q CA 1.002 56.847 55.803 0.069 0.000 0.828 255 Q CB -1.746 26.991 28.738 -0.000 0.000 1.157 255 Q HN 0.453 nan 8.270 nan 0.000 0.436 256 A N -0.062 122.838 122.820 0.135 0.000 2.498 256 A HA 0.788 5.108 4.320 0.001 0.000 0.298 256 A C -0.587 177.069 177.584 0.121 0.000 1.075 256 A CA -0.630 51.481 52.037 0.123 0.000 0.714 256 A CB 1.703 20.786 19.000 0.138 0.000 1.299 256 A HN 0.179 nan 8.150 nan 0.000 0.407 257 E N -0.505 119.757 120.200 0.105 0.000 2.320 257 E HA 0.733 5.083 4.350 0.001 0.000 0.264 257 E C -0.253 176.407 176.600 0.100 0.000 0.923 257 E CA -0.449 56.009 56.400 0.097 0.000 0.796 257 E CB 2.318 32.061 29.700 0.072 0.000 1.262 257 E HN 0.859 nan 8.360 nan 0.000 0.428 258 T N -1.695 112.899 114.554 0.066 0.000 2.804 258 T HA 0.368 4.718 4.350 0.001 0.000 0.290 258 T C 0.024 174.703 174.700 -0.035 0.000 1.099 258 T CA -0.792 61.327 62.100 0.031 0.000 1.011 258 T CB 0.993 69.831 68.868 -0.051 0.000 1.291 258 T HN 0.273 nan 8.240 nan 0.000 0.523 259 N N -0.267 118.382 118.700 -0.084 0.000 2.236 259 N HA 0.248 4.988 4.740 0.001 0.000 0.196 259 N C -0.255 175.156 175.510 -0.165 0.000 1.114 259 N CA -0.127 52.868 53.050 -0.091 0.000 0.859 259 N CB -0.173 38.283 38.487 -0.051 0.000 0.982 259 N HN 0.536 nan 8.380 nan 0.000 0.493 260 I N 0.953 121.363 120.570 -0.267 0.000 2.588 260 I HA -0.041 4.129 4.170 0.001 0.000 0.283 260 I C 0.501 176.492 176.117 -0.210 0.000 1.119 260 I CA -0.057 61.053 61.300 -0.316 0.000 1.419 260 I CB 0.868 38.602 38.000 -0.442 0.000 1.394 260 I HN -0.245 nan 8.210 nan 0.000 0.562 261 V N 7.878 127.656 119.914 -0.225 0.000 2.322 261 V HA 0.089 4.210 4.120 0.001 0.000 0.258 261 V C 1.241 177.247 176.094 -0.146 0.000 1.074 261 V CA -0.156 62.043 62.300 -0.167 0.000 0.909 261 V CB 0.286 32.012 31.823 -0.161 0.000 1.090 261 V HN 0.670 nan 8.190 nan 0.000 0.486 262 L N 3.853 125.031 121.223 -0.074 0.000 2.081 262 L HA -0.201 4.139 4.340 0.001 0.000 0.212 262 L C 2.360 179.271 176.870 0.069 0.000 1.080 262 L CA 1.864 56.735 54.840 0.052 0.000 0.754 262 L CB -0.364 41.655 42.059 -0.067 0.000 0.893 262 L HN 0.878 nan 8.230 nan 0.000 0.433 263 N N -1.364 117.328 118.700 -0.013 0.000 2.550 263 N HA -0.177 4.564 4.740 0.001 0.000 0.186 263 N C 1.492 176.993 175.510 -0.016 0.000 1.110 263 N CA 0.750 53.797 53.050 -0.005 0.000 0.912 263 N CB -0.267 38.205 38.487 -0.026 0.000 0.968 263 N HN 0.319 nan 8.380 nan 0.000 0.448 264 Q N -1.045 118.715 119.800 -0.067 0.000 2.360 264 Q HA 0.159 4.500 4.340 0.001 0.000 0.202 264 Q C 0.504 176.430 176.000 -0.122 0.000 0.915 264 Q CA -0.052 55.683 55.803 -0.114 0.000 0.943 264 Q CB -0.180 28.446 28.738 -0.186 0.000 1.064 264 Q HN 0.370 nan 8.270 nan 0.000 0.511 265 F N 1.623 121.541 119.950 -0.053 0.000 2.146 265 F HA -0.152 4.375 4.527 0.000 0.000 0.298 265 F C 2.401 178.188 175.800 -0.023 0.000 1.096 265 F CA 1.383 59.361 58.000 -0.038 0.000 1.275 265 F CB 0.056 39.033 39.000 -0.038 0.000 1.008 265 F HN 0.035 nan 8.300 nan 0.000 0.480 266 K N -0.029 120.470 120.400 0.165 0.000 2.155 266 K HA -0.149 4.171 4.320 0.001 0.000 0.203 266 K C 1.874 178.507 176.600 0.056 0.000 1.052 266 K CA 1.278 57.623 56.287 0.097 0.000 0.948 266 K CB -0.096 32.441 32.500 0.061 0.000 0.728 266 K HN 0.076 nan 8.250 nan 0.000 0.448 267 N N 0.746 119.461 118.700 0.026 0.000 2.043 267 N HA -0.124 4.616 4.740 0.001 0.000 0.193 267 N C 1.767 177.276 175.510 -0.003 0.000 1.037 267 N CA 1.735 54.785 53.050 -0.001 0.000 0.851 267 N CB -0.510 37.959 38.487 -0.029 0.000 1.027 267 N HN 0.131 nan 8.380 nan 0.000 0.422 268 S N 0.017 115.709 115.700 -0.013 0.000 2.359 268 S HA -0.116 4.354 4.470 0.001 0.000 0.224 268 S C 2.136 176.759 174.600 0.039 0.000 1.035 268 S CA 1.217 59.406 58.200 -0.019 0.000 1.018 268 S CB -0.443 62.712 63.200 -0.075 0.000 0.876 268 S HN 0.343 nan 8.310 nan 0.000 0.448 269 S N 0.992 116.747 115.700 0.092 0.000 2.368 269 S HA -0.131 4.339 4.470 0.001 0.000 0.224 269 S C 1.489 176.128 174.600 0.066 0.000 1.029 269 S CA 1.267 59.527 58.200 0.100 0.000 0.988 269 S CB -0.484 62.787 63.200 0.118 0.000 0.838 269 S HN 0.420 nan 8.310 nan 0.000 0.462 270 D N 1.046 121.476 120.400 0.049 0.000 2.149 270 D HA -0.045 4.596 4.640 0.001 0.000 0.201 270 D C 1.907 178.226 176.300 0.032 0.000 0.972 270 D CA 0.504 54.527 54.000 0.038 0.000 0.835 270 D CB -0.554 40.263 40.800 0.028 0.000 0.966 270 D HN 0.293 nan 8.370 nan 0.000 0.476 271 L N 1.171 122.405 121.223 0.018 0.000 1.990 271 L HA -0.180 4.161 4.340 0.001 0.000 0.213 271 L C 2.013 178.893 176.870 0.017 0.000 1.072 271 L CA 1.523 56.363 54.840 0.001 0.000 0.755 271 L CB -0.623 41.418 42.059 -0.030 0.000 0.889 271 L HN -0.055 nan 8.230 nan 0.000 0.432 272 I N -0.897 119.690 120.570 0.029 0.000 2.252 272 I HA -0.214 3.956 4.170 0.001 0.000 0.245 272 I C 2.535 178.737 176.117 0.142 0.000 1.102 272 I CA 1.362 62.708 61.300 0.076 0.000 1.385 272 I CB -1.609 36.445 38.000 0.090 0.000 1.064 272 I HN 0.248 nan 8.210 nan 0.000 0.414 273 S N 0.484 116.245 115.700 0.101 0.000 2.370 273 S HA -0.216 4.255 4.470 0.001 0.000 0.226 273 S C 2.082 176.736 174.600 0.089 0.000 1.033 273 S CA 1.218 59.472 58.200 0.091 0.000 1.011 273 S CB -0.428 62.810 63.200 0.064 0.000 0.852 273 S HN 0.398 nan 8.310 nan 0.000 0.457 274 R N 0.693 121.239 120.500 0.075 0.000 2.211 274 R HA -0.057 4.283 4.340 0.001 0.000 0.240 274 R C 0.265 176.621 176.300 0.094 0.000 1.144 274 R CA 0.807 56.947 56.100 0.067 0.000 0.992 274 R CB -0.228 30.100 30.300 0.046 0.000 0.869 274 R HN 0.329 nan 8.270 nan 0.000 0.462 275 L N 0.000 121.316 121.223 0.156 0.000 2.949 275 L HA 0.000 4.340 4.340 0.001 0.000 0.249 275 L CA 0.000 54.985 54.840 0.241 0.000 0.813 275 L CB 0.000 42.257 42.059 0.330 0.000 0.961 275 L HN 0.000 nan 8.230 nan 0.000 0.502