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 3jwg_1_A DATA FIRST_RESID 12 DATA SEQUENCE NLNQQRLGTV VAVLKSVNAK KVIDLGCGEG NLLSLLLKDK SFEQITGVDV DATA SEQUENCE SYSVLERAKD RLKIDRLPEM QRKRISLFQS SLVYRDKRFS GYDAATVIEV DATA SEQUENCE IEHLDENRLQ AFEKVLFEFT RPQTVIVSTP NKEYNFHYXX XXXGNLRHRD DATA SEQUENCE HRFEWTRKEF QTWAVKVAEK YGYSVRFLQI GEIDDEFGSP TQMGVFTLGA 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.491 175.510 -0.032 0.000 1.280 12 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 12 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 13 L N -2.066 119.134 121.223 -0.039 0.000 2.209 13 L HA 0.352 4.691 4.340 -0.001 0.000 0.207 13 L C 1.229 178.066 176.870 -0.056 0.000 1.094 13 L CA 0.819 55.631 54.840 -0.046 0.000 0.790 13 L CB -0.395 41.633 42.059 -0.051 0.000 0.932 13 L HN -0.003 nan 8.230 nan 0.000 0.447 14 N N 0.689 119.355 118.700 -0.056 0.000 2.354 14 N HA -0.170 4.569 4.740 -0.001 0.000 0.179 14 N C 1.914 177.392 175.510 -0.052 0.000 1.021 14 N CA 1.227 54.240 53.050 -0.061 0.000 0.887 14 N CB -0.121 38.329 38.487 -0.062 0.000 0.974 14 N HN 0.436 nan 8.380 nan 0.000 0.437 15 Q N 1.490 121.264 119.800 -0.043 0.000 2.181 15 Q HA -0.130 4.210 4.340 -0.001 0.000 0.205 15 Q C 1.928 177.910 176.000 -0.030 0.000 0.980 15 Q CA 1.445 57.227 55.803 -0.034 0.000 0.862 15 Q CB -0.230 28.491 28.738 -0.027 0.000 0.905 15 Q HN 0.227 nan 8.270 nan 0.000 0.429 16 Q N 0.104 119.884 119.800 -0.033 0.000 2.123 16 Q HA -0.119 4.221 4.340 -0.001 0.000 0.199 16 Q C 2.071 178.051 176.000 -0.033 0.000 0.966 16 Q CA 1.396 57.182 55.803 -0.028 0.000 0.845 16 Q CB -0.184 28.535 28.738 -0.031 0.000 0.907 16 Q HN 0.491 nan 8.270 nan 0.000 0.439 17 R N 0.027 120.499 120.500 -0.047 0.000 2.073 17 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 17 R C 2.468 178.741 176.300 -0.044 0.000 1.134 17 R CA 1.186 57.254 56.100 -0.053 0.000 0.952 17 R CB -0.271 29.984 30.300 -0.074 0.000 0.850 17 R HN 0.270 nan 8.270 nan 0.000 0.433 18 L N -0.210 120.986 121.223 -0.045 0.000 2.093 18 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 18 L C 2.618 179.470 176.870 -0.030 0.000 1.085 18 L CA 1.260 56.073 54.840 -0.045 0.000 0.755 18 L CB -0.773 41.256 42.059 -0.051 0.000 0.904 18 L HN 0.450 nan 8.230 nan 0.000 0.435 19 G N -0.499 108.289 108.800 -0.019 0.000 2.422 19 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 19 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 19 G C 1.587 176.493 174.900 0.009 0.000 1.146 19 G CA 1.291 46.390 45.100 -0.001 0.000 0.769 19 G HN 0.276 nan 8.290 nan 0.000 0.547 20 T N 0.826 115.380 114.554 0.001 0.000 2.746 20 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 20 T C 2.579 177.290 174.700 0.019 0.000 1.039 20 T CA 1.202 63.308 62.100 0.010 0.000 1.142 20 T CB -0.245 68.623 68.868 0.000 0.000 0.866 20 T HN 0.076 nan 8.240 nan 0.000 0.444 21 V N 1.389 121.306 119.914 0.004 0.000 2.287 21 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 21 V C 2.680 178.784 176.094 0.017 0.000 1.053 21 V CA 1.393 63.697 62.300 0.005 0.000 1.027 21 V CB -0.824 30.985 31.823 -0.024 0.000 0.646 21 V HN 0.317 nan 8.190 nan 0.000 0.447 22 V N 0.404 120.323 119.914 0.009 0.000 2.332 22 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 22 V C 2.725 178.909 176.094 0.150 0.000 1.055 22 V CA 2.127 64.457 62.300 0.050 0.000 1.038 22 V CB -1.245 30.609 31.823 0.052 0.000 0.651 22 V HN 0.569 nan 8.190 nan 0.000 0.450 23 A N -0.298 122.582 122.820 0.100 0.000 1.902 23 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 23 A C 2.399 180.041 177.584 0.096 0.000 1.181 23 A CA 2.065 54.160 52.037 0.095 0.000 0.623 23 A CB -0.673 18.363 19.000 0.059 0.000 0.818 23 A HN 0.343 nan 8.150 nan 0.000 0.443 24 V N 0.155 120.119 119.914 0.084 0.000 2.295 24 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 24 V C 2.578 178.740 176.094 0.113 0.000 1.049 24 V CA 1.984 64.334 62.300 0.082 0.000 1.024 24 V CB -0.819 31.046 31.823 0.070 0.000 0.648 24 V HN 0.577 nan 8.190 nan 0.000 0.447 25 L N -0.176 121.136 121.223 0.149 0.000 2.012 25 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 25 L C 2.618 179.640 176.870 0.254 0.000 1.073 25 L CA 1.972 56.945 54.840 0.222 0.000 0.748 25 L CB -0.644 41.570 42.059 0.259 0.000 0.891 25 L HN 0.280 nan 8.230 nan 0.000 0.431 26 K N 0.543 121.100 120.400 0.263 0.000 2.057 26 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 26 K C 2.285 178.920 176.600 0.058 0.000 1.049 26 K CA 1.768 58.120 56.287 0.108 0.000 0.931 26 K CB -0.389 32.160 32.500 0.082 0.000 0.714 26 K HN 0.354 nan 8.250 nan 0.000 0.440 27 S N -0.350 115.393 115.700 0.073 0.000 2.419 27 S HA -0.115 4.354 4.470 -0.001 0.000 0.233 27 S C 1.699 176.328 174.600 0.048 0.000 1.016 27 S CA 1.150 59.379 58.200 0.049 0.000 0.974 27 S CB -0.657 62.572 63.200 0.049 0.000 0.786 27 S HN 0.198 nan 8.310 nan 0.000 0.492 28 V N -1.714 118.241 119.914 0.068 0.000 3.542 28 V HA 0.402 4.521 4.120 -0.001 0.000 0.296 28 V C 0.585 176.716 176.094 0.061 0.000 1.364 28 V CA 0.307 62.646 62.300 0.066 0.000 1.118 28 V CB -1.666 30.208 31.823 0.085 0.000 0.972 28 V HN 0.509 nan 8.190 nan 0.000 0.430 29 N N 0.637 119.365 118.700 0.048 0.000 2.754 29 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 29 N C -0.012 175.529 175.510 0.052 0.000 1.093 29 N CA 0.849 53.911 53.050 0.020 0.000 0.699 29 N CB -1.326 37.166 38.487 0.009 0.000 1.016 29 N HN 1.146 nan 8.380 nan 0.000 0.552 30 A N 0.340 123.233 122.820 0.121 0.000 2.362 30 A HA 0.389 4.708 4.320 -0.001 0.000 0.276 30 A C 1.110 178.829 177.584 0.224 0.000 1.153 30 A CA -0.024 52.125 52.037 0.186 0.000 0.813 30 A CB 0.504 19.651 19.000 0.245 0.000 1.081 30 A HN 0.444 nan 8.150 nan 0.000 0.507 31 K N 1.129 121.633 120.400 0.173 0.000 2.370 31 K HA 0.093 4.412 4.320 -0.001 0.000 0.194 31 K C -0.216 176.534 176.600 0.251 0.000 1.070 31 K CA 0.642 57.029 56.287 0.165 0.000 0.998 31 K CB 0.422 32.956 32.500 0.056 0.000 0.911 31 K HN 0.600 nan 8.250 nan 0.000 0.533 32 K N 1.886 122.425 120.400 0.232 0.000 2.483 32 K HA 0.357 4.676 4.320 -0.001 0.000 0.256 32 K C -1.251 175.593 176.600 0.407 0.000 0.961 32 K CA -0.429 56.014 56.287 0.260 0.000 0.873 32 K CB 2.476 35.018 32.500 0.070 0.000 1.107 32 K HN -0.216 nan 8.250 nan 0.000 0.432 33 V N 4.408 124.552 119.914 0.385 0.000 2.604 33 V HA 0.485 4.604 4.120 -0.001 0.000 0.305 33 V C -0.546 175.546 176.094 -0.003 0.000 1.043 33 V CA -0.979 61.440 62.300 0.199 0.000 0.888 33 V CB 2.044 33.870 31.823 0.006 0.000 0.995 33 V HN 0.719 nan 8.190 nan 0.000 0.429 34 I N 2.838 123.248 120.570 -0.267 0.000 2.436 34 I HA 0.537 4.706 4.170 -0.001 0.000 0.289 34 I C -1.194 174.756 176.117 -0.280 0.000 1.010 34 I CA -0.327 60.672 61.300 -0.502 0.000 1.098 34 I CB 1.684 39.080 38.000 -1.007 0.000 1.266 34 I HN 0.705 nan 8.210 nan 0.000 0.434 35 D N 8.112 128.377 120.400 -0.225 0.000 2.412 35 D HA 0.322 4.961 4.640 -0.001 0.000 0.224 35 D C -0.816 175.375 176.300 -0.181 0.000 1.093 35 D CA -0.173 53.722 54.000 -0.175 0.000 0.850 35 D CB 0.898 41.608 40.800 -0.150 0.000 1.046 35 D HN 0.428 nan 8.370 nan 0.000 0.507 36 L N 3.850 124.978 121.223 -0.159 0.000 2.325 36 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 36 L C 1.306 178.101 176.870 -0.124 0.000 1.089 36 L CA -0.408 54.353 54.840 -0.132 0.000 0.836 36 L CB 0.979 43.003 42.059 -0.058 0.000 1.184 36 L HN 0.768 nan 8.230 nan 0.000 0.444 37 G N 2.023 110.735 108.800 -0.147 0.000 2.255 37 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 37 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 37 G C 0.762 175.582 174.900 -0.135 0.000 1.083 37 G CA -0.038 44.970 45.100 -0.153 0.000 0.826 37 G HN 0.944 nan 8.290 nan 0.000 0.493 38 C N -0.788 118.430 119.300 -0.137 0.000 2.422 38 C HA 0.431 4.891 4.460 -0.001 0.000 0.286 38 C C 2.696 177.622 174.990 -0.107 0.000 1.412 38 C CA 0.818 59.762 59.018 -0.123 0.000 1.786 38 C CB -1.347 26.315 27.740 -0.130 0.000 1.835 38 C HN 2.517 nan 8.230 nan 0.000 0.533 39 G N 0.735 109.472 108.800 -0.106 0.000 2.596 39 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.295 39 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.295 39 G C 0.473 175.320 174.900 -0.088 0.000 1.240 39 G CA 0.660 45.704 45.100 -0.094 0.000 0.985 39 G HN 0.587 nan 8.290 nan 0.000 0.555 40 E N 1.995 122.148 120.200 -0.078 0.000 2.516 40 E HA 0.292 4.642 4.350 -0.001 0.000 0.199 40 E C 1.738 178.298 176.600 -0.068 0.000 1.069 40 E CA 0.795 57.152 56.400 -0.071 0.000 0.876 40 E CB -0.451 29.211 29.700 -0.063 0.000 0.843 40 E HN 1.874 nan 8.360 nan 0.000 0.530 41 G N 1.838 110.593 108.800 -0.074 0.000 2.149 41 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.235 41 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.235 41 G C 0.643 175.504 174.900 -0.065 0.000 1.018 41 G CA 0.315 45.372 45.100 -0.071 0.000 0.728 41 G HN 0.219 nan 8.290 nan 0.000 0.508 42 N N -0.356 118.304 118.700 -0.066 0.000 2.166 42 N HA -0.078 4.661 4.740 -0.001 0.000 0.186 42 N C 2.204 177.675 175.510 -0.064 0.000 1.019 42 N CA 1.500 54.514 53.050 -0.060 0.000 0.856 42 N CB -0.166 38.285 38.487 -0.059 0.000 0.993 42 N HN 0.566 nan 8.380 nan 0.000 0.426 43 L N 0.710 121.886 121.223 -0.078 0.000 2.109 43 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 43 L C 1.785 178.593 176.870 -0.104 0.000 1.086 43 L CA 1.037 55.821 54.840 -0.094 0.000 0.760 43 L CB -0.585 41.410 42.059 -0.107 0.000 0.910 43 L HN -0.059 nan 8.230 nan 0.000 0.437 44 L N -0.472 120.695 121.223 -0.094 0.000 2.043 44 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 44 L C 2.636 179.470 176.870 -0.059 0.000 1.075 44 L CA 1.919 56.709 54.840 -0.083 0.000 0.752 44 L CB -1.519 40.501 42.059 -0.064 0.000 0.891 44 L HN 0.266 nan 8.230 nan 0.000 0.432 45 S N -0.575 115.097 115.700 -0.047 0.000 2.359 45 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 45 S C 2.010 176.598 174.600 -0.020 0.000 1.035 45 S CA 1.294 59.477 58.200 -0.027 0.000 1.018 45 S CB -0.429 62.755 63.200 -0.027 0.000 0.876 45 S HN 0.356 nan 8.310 nan 0.000 0.448 46 L N 0.886 122.089 121.223 -0.034 0.000 2.093 46 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 46 L C 2.253 179.118 176.870 -0.009 0.000 1.085 46 L CA 0.926 55.755 54.840 -0.018 0.000 0.755 46 L CB -0.593 41.447 42.059 -0.032 0.000 0.904 46 L HN 0.292 nan 8.230 nan 0.000 0.435 47 L N -0.504 120.667 121.223 -0.086 0.000 2.046 47 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 47 L C 2.469 179.390 176.870 0.084 0.000 1.077 47 L CA 1.107 55.854 54.840 -0.154 0.000 0.747 47 L CB -0.387 41.454 42.059 -0.363 0.000 0.896 47 L HN 0.272 nan 8.230 nan 0.000 0.432 48 L N -0.293 120.959 121.223 0.049 0.000 2.265 48 L HA -0.194 4.146 4.340 -0.001 0.000 0.215 48 L C 2.280 179.206 176.870 0.094 0.000 1.117 48 L CA 1.135 56.023 54.840 0.080 0.000 0.782 48 L CB -0.344 41.739 42.059 0.041 0.000 0.914 48 L HN 0.242 nan 8.230 nan 0.000 0.441 49 K N -0.915 119.538 120.400 0.088 0.000 2.486 49 K HA -0.036 4.283 4.320 -0.001 0.000 0.194 49 K C 0.290 176.953 176.600 0.104 0.000 1.033 49 K CA 0.262 56.596 56.287 0.078 0.000 1.004 49 K CB 0.055 32.589 32.500 0.056 0.000 0.798 49 K HN 0.100 nan 8.250 nan 0.000 0.495 50 D N 1.453 121.962 120.400 0.181 0.000 2.441 50 D HA 0.028 4.667 4.640 -0.001 0.000 0.231 50 D C 0.545 176.917 176.300 0.120 0.000 1.073 50 D CA -0.220 53.879 54.000 0.166 0.000 0.850 50 D CB 1.157 42.132 40.800 0.292 0.000 1.062 50 D HN 0.077 nan 8.370 nan 0.000 0.524 51 K N 1.135 121.555 120.400 0.034 0.000 2.442 51 K HA -0.151 4.168 4.320 -0.001 0.000 0.199 51 K C 1.323 177.891 176.600 -0.054 0.000 1.044 51 K CA 1.273 57.567 56.287 0.012 0.000 0.941 51 K CB -0.050 32.450 32.500 0.000 0.000 0.759 51 K HN 0.197 nan 8.250 nan 0.000 0.472 52 S N 0.405 115.988 115.700 -0.194 0.000 2.447 52 S HA -0.063 4.407 4.470 -0.001 0.000 0.233 52 S C 0.324 174.712 174.600 -0.353 0.000 1.006 52 S CA -0.087 57.918 58.200 -0.325 0.000 0.957 52 S CB -0.504 62.399 63.200 -0.496 0.000 0.773 52 S HN 0.237 nan 8.310 nan 0.000 0.507 53 F N 3.074 123.044 119.950 0.032 0.000 2.434 53 F HA 0.392 4.918 4.527 -0.002 0.000 0.358 53 F C 1.387 177.214 175.800 0.044 0.000 1.136 53 F CA -1.117 56.909 58.000 0.043 0.000 1.157 53 F CB 0.378 39.406 39.000 0.045 0.000 1.167 53 F HN 0.193 nan 8.300 nan 0.000 0.539 54 E N 1.013 121.319 120.200 0.175 0.000 2.112 54 E HA -0.143 4.207 4.350 -0.001 0.000 0.190 54 E C 0.505 177.185 176.600 0.132 0.000 0.979 54 E CA 0.693 57.162 56.400 0.116 0.000 0.814 54 E CB 0.169 29.910 29.700 0.068 0.000 0.762 54 E HN 0.390 nan 8.360 nan 0.000 0.460 55 Q N 0.716 120.620 119.800 0.172 0.000 2.304 55 Q HA 0.401 4.740 4.340 -0.001 0.000 0.270 55 Q C -1.707 174.434 176.000 0.235 0.000 1.035 55 Q CA -0.182 55.730 55.803 0.182 0.000 0.781 55 Q CB 1.331 30.161 28.738 0.153 0.000 1.261 55 Q HN 0.018 nan 8.270 nan 0.000 0.444 56 I N 3.318 123.999 120.570 0.184 0.000 2.439 56 I HA 0.442 4.611 4.170 -0.001 0.000 0.285 56 I C -0.757 175.426 176.117 0.111 0.000 1.021 56 I CA -0.482 60.887 61.300 0.115 0.000 1.091 56 I CB 2.320 40.351 38.000 0.050 0.000 1.242 56 I HN 0.507 nan 8.210 nan 0.000 0.439 57 T N 4.286 118.885 114.554 0.075 0.000 2.812 57 T HA 0.571 4.921 4.350 -0.001 0.000 0.282 57 T C 0.068 174.716 174.700 -0.087 0.000 0.990 57 T CA -0.685 61.443 62.100 0.046 0.000 0.960 57 T CB 1.723 70.659 68.868 0.113 0.000 0.948 57 T HN 0.708 nan 8.240 nan 0.000 0.438 58 G N 1.550 110.297 108.800 -0.088 0.000 2.416 58 G HA2 0.628 4.587 3.960 -0.001 0.000 0.324 58 G HA3 0.628 4.587 3.960 -0.001 0.000 0.324 58 G C -1.062 173.669 174.900 -0.282 0.000 1.194 58 G CA -0.500 44.504 45.100 -0.160 0.000 0.922 58 G HN 0.673 nan 8.290 nan 0.000 0.467 59 V N 1.870 121.584 119.914 -0.334 0.000 2.656 59 V HA 0.603 4.723 4.120 -0.001 0.000 0.307 59 V C -0.842 175.101 176.094 -0.252 0.000 1.051 59 V CA -0.663 61.354 62.300 -0.471 0.000 0.893 59 V CB 2.133 33.637 31.823 -0.531 0.000 0.999 59 V HN 0.868 nan 8.190 nan 0.000 0.426 60 D N 0.830 121.113 120.400 -0.195 0.000 2.596 60 D HA 0.526 5.165 4.640 -0.001 0.000 0.234 60 D C 0.549 176.818 176.300 -0.051 0.000 1.181 60 D CA -0.333 53.599 54.000 -0.114 0.000 0.856 60 D CB 2.611 43.349 40.800 -0.104 0.000 1.498 60 D HN 0.361 nan 8.370 nan 0.000 0.446 61 V N -0.440 119.452 119.914 -0.037 0.000 2.951 61 V HA 0.182 4.301 4.120 -0.001 0.000 0.255 61 V C 0.792 176.904 176.094 0.029 0.000 1.088 61 V CA 0.736 63.041 62.300 0.007 0.000 1.109 61 V CB 0.004 31.817 31.823 -0.016 0.000 0.724 61 V HN 0.318 nan 8.190 nan 0.000 0.471 62 S N -0.985 114.720 115.700 0.008 0.000 2.462 62 S HA 0.417 4.886 4.470 -0.001 0.000 0.294 62 S C 0.337 174.973 174.600 0.059 0.000 1.144 62 S CA -0.527 57.694 58.200 0.036 0.000 1.088 62 S CB 1.099 64.297 63.200 -0.002 0.000 1.009 62 S HN 0.479 nan 8.310 nan 0.000 0.484 63 Y N 4.591 124.890 120.300 -0.000 0.000 2.200 63 Y HA -0.035 4.514 4.550 -0.000 0.000 0.290 63 Y C 2.552 178.451 175.900 -0.002 0.000 1.137 63 Y CA 2.381 60.485 58.100 0.006 0.000 1.163 63 Y CB -0.759 37.709 38.460 0.013 0.000 0.988 63 Y HN 0.721 nan 8.280 nan 0.000 0.518 64 S N -0.707 114.973 115.700 -0.034 0.000 2.370 64 S HA -0.180 4.289 4.470 -0.001 0.000 0.226 64 S C 2.026 176.531 174.600 -0.159 0.000 1.033 64 S CA 1.694 59.823 58.200 -0.118 0.000 1.011 64 S CB -0.864 62.343 63.200 0.013 0.000 0.852 64 S HN 0.329 nan 8.310 nan 0.000 0.457 65 V N 2.135 121.984 119.914 -0.107 0.000 2.295 65 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 65 V C 2.440 178.455 176.094 -0.132 0.000 1.049 65 V CA 1.919 64.157 62.300 -0.103 0.000 1.024 65 V CB -0.773 31.001 31.823 -0.082 0.000 0.648 65 V HN 0.480 nan 8.190 nan 0.000 0.447 66 L N -0.268 120.862 121.223 -0.154 0.000 2.127 66 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 66 L C 2.618 179.375 176.870 -0.189 0.000 1.089 66 L CA 1.526 56.274 54.840 -0.153 0.000 0.757 66 L CB -0.480 41.502 42.059 -0.129 0.000 0.899 66 L HN 0.355 nan 8.230 nan 0.000 0.434 67 E N 0.382 120.404 120.200 -0.297 0.000 2.106 67 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 67 E C 2.248 178.754 176.600 -0.156 0.000 0.984 67 E CA 1.163 57.396 56.400 -0.278 0.000 0.806 67 E CB 0.098 29.552 29.700 -0.409 0.000 0.750 67 E HN 0.285 nan 8.360 nan 0.000 0.458 68 R N -0.358 120.061 120.500 -0.136 0.000 2.090 68 R HA 0.062 4.401 4.340 -0.001 0.000 0.228 68 R C 2.324 178.578 176.300 -0.077 0.000 1.110 68 R CA 1.007 57.053 56.100 -0.090 0.000 0.973 68 R CB -0.317 29.936 30.300 -0.079 0.000 0.869 68 R HN 0.146 nan 8.270 nan 0.000 0.440 69 A N 2.697 125.466 122.820 -0.085 0.000 1.858 69 A HA -0.245 4.075 4.320 -0.001 0.000 0.216 69 A C 2.007 179.556 177.584 -0.058 0.000 1.190 69 A CA 1.909 53.904 52.037 -0.071 0.000 0.617 69 A CB -0.452 18.502 19.000 -0.077 0.000 0.827 69 A HN 0.393 nan 8.150 nan 0.000 0.443 70 K N -0.547 119.816 120.400 -0.062 0.000 2.152 70 K HA -0.210 4.110 4.320 -0.001 0.000 0.206 70 K C 1.506 178.084 176.600 -0.036 0.000 1.048 70 K CA 1.771 58.032 56.287 -0.043 0.000 0.933 70 K CB -0.378 32.097 32.500 -0.043 0.000 0.721 70 K HN 0.405 nan 8.250 nan 0.000 0.447 71 D N 1.315 121.689 120.400 -0.045 0.000 2.123 71 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 71 D C 2.162 178.444 176.300 -0.030 0.000 0.976 71 D CA 0.860 54.840 54.000 -0.035 0.000 0.831 71 D CB 0.059 40.836 40.800 -0.039 0.000 0.974 71 D HN 0.253 nan 8.370 nan 0.000 0.469 72 R N -0.203 120.275 120.500 -0.035 0.000 2.115 72 R HA -0.000 4.339 4.340 -0.001 0.000 0.230 72 R C 1.992 178.276 176.300 -0.026 0.000 1.111 72 R CA 0.836 56.917 56.100 -0.031 0.000 0.976 72 R CB -0.167 30.110 30.300 -0.038 0.000 0.870 72 R HN 0.264 nan 8.270 nan 0.000 0.445 73 L N 0.815 122.023 121.223 -0.026 0.000 2.492 73 L HA 0.053 4.392 4.340 -0.001 0.000 0.223 73 L C 0.309 177.172 176.870 -0.011 0.000 1.132 73 L CA 0.167 54.996 54.840 -0.019 0.000 0.850 73 L CB 0.074 42.121 42.059 -0.020 0.000 0.966 73 L HN 0.087 nan 8.230 nan 0.000 0.454 74 K N 0.091 120.483 120.400 -0.012 0.000 3.077 74 K HA -0.221 4.098 4.320 -0.001 0.000 0.264 74 K C 0.956 177.555 176.600 -0.002 0.000 1.008 74 K CA 0.570 56.853 56.287 -0.007 0.000 0.740 74 K CB -2.191 30.306 32.500 -0.005 0.000 1.273 74 K HN 0.392 nan 8.250 nan 0.000 0.477 75 I N 0.429 120.998 120.570 -0.001 0.000 2.151 75 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 75 I C 1.844 177.967 176.117 0.009 0.000 1.080 75 I CA 2.205 63.508 61.300 0.006 0.000 1.339 75 I CB -0.420 37.584 38.000 0.007 0.000 1.039 75 I HN 0.293 nan 8.210 nan 0.000 0.409 76 D N 0.554 120.958 120.400 0.007 0.000 2.390 76 D HA -0.140 4.499 4.640 -0.001 0.000 0.235 76 D C 1.704 178.009 176.300 0.008 0.000 1.040 76 D CA 0.667 54.672 54.000 0.009 0.000 0.923 76 D CB -0.184 40.621 40.800 0.008 0.000 0.886 76 D HN 0.352 nan 8.370 nan 0.000 0.532 77 R N -0.750 119.754 120.500 0.007 0.000 2.469 77 R HA 0.221 4.560 4.340 -0.001 0.000 0.250 77 R C 0.096 176.401 176.300 0.008 0.000 0.909 77 R CA -0.632 55.472 56.100 0.006 0.000 1.050 77 R CB 0.642 30.944 30.300 0.004 0.000 1.256 77 R HN 0.132 nan 8.270 nan 0.000 0.550 78 L N 2.782 124.011 121.223 0.010 0.000 2.467 78 L HA 0.184 4.524 4.340 -0.001 0.000 0.270 78 L C -1.876 175.002 176.870 0.014 0.000 1.205 78 L CA -1.266 53.582 54.840 0.013 0.000 0.828 78 L CB -0.103 41.965 42.059 0.016 0.000 1.101 78 L HN -0.168 nan 8.230 nan 0.000 0.479 79 P HA 0.008 nan 4.420 nan 0.000 0.269 79 P C 0.757 178.067 177.300 0.017 0.000 1.217 79 P CA -0.153 62.956 63.100 0.014 0.000 0.783 79 P CB 0.599 32.307 31.700 0.015 0.000 0.898 80 E N 1.880 122.089 120.200 0.015 0.000 2.070 80 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 80 E C 1.612 178.224 176.600 0.020 0.000 1.004 80 E CA 1.771 58.182 56.400 0.017 0.000 0.805 80 E CB -0.273 29.436 29.700 0.014 0.000 0.744 80 E HN 0.524 nan 8.360 nan 0.000 0.451 81 M N -0.321 119.291 119.600 0.020 0.000 2.159 81 M HA -0.176 4.303 4.480 -0.001 0.000 0.263 81 M C 1.867 178.185 176.300 0.029 0.000 1.063 81 M CA 1.510 56.823 55.300 0.023 0.000 1.110 81 M CB -0.134 32.478 32.600 0.020 0.000 1.374 81 M HN -0.054 nan 8.290 nan 0.000 0.411 82 Q N 0.817 120.634 119.800 0.029 0.000 2.123 82 Q HA -0.079 4.261 4.340 -0.001 0.000 0.199 82 Q C 2.228 178.250 176.000 0.037 0.000 0.966 82 Q CA 1.584 57.408 55.803 0.035 0.000 0.845 82 Q CB -0.533 28.223 28.738 0.030 0.000 0.907 82 Q HN 0.584 nan 8.270 nan 0.000 0.439 83 R N 1.704 122.222 120.500 0.031 0.000 2.096 83 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 83 R C 1.714 178.038 176.300 0.040 0.000 1.127 83 R CA 1.450 57.569 56.100 0.032 0.000 0.968 83 R CB -0.048 30.268 30.300 0.027 0.000 0.861 83 R HN 0.088 nan 8.270 nan 0.000 0.440 84 K N -0.359 120.064 120.400 0.038 0.000 2.439 84 K HA -0.031 4.288 4.320 -0.001 0.000 0.197 84 K C 1.867 178.500 176.600 0.055 0.000 1.041 84 K CA 1.018 57.331 56.287 0.042 0.000 0.970 84 K CB 0.074 32.594 32.500 0.033 0.000 0.773 84 K HN 0.198 nan 8.250 nan 0.000 0.479 85 R N 0.105 120.641 120.500 0.061 0.000 2.210 85 R HA 0.182 4.521 4.340 -0.001 0.000 0.203 85 R C 0.840 177.195 176.300 0.091 0.000 1.010 85 R CA 0.309 56.456 56.100 0.079 0.000 1.008 85 R CB 0.252 30.601 30.300 0.083 0.000 0.923 85 R HN 0.114 nan 8.270 nan 0.000 0.469 86 I N 0.102 120.718 120.570 0.077 0.000 2.493 86 I HA 0.262 4.431 4.170 -0.001 0.000 0.298 86 I C -1.000 175.170 176.117 0.087 0.000 0.998 86 I CA -0.539 60.807 61.300 0.078 0.000 1.137 86 I CB 1.972 40.003 38.000 0.051 0.000 1.310 86 I HN -0.112 nan 8.210 nan 0.000 0.445 87 S N 7.057 122.822 115.700 0.109 0.000 2.546 87 S HA 0.758 5.227 4.470 -0.001 0.000 0.274 87 S C -1.461 173.222 174.600 0.138 0.000 1.121 87 S CA -0.611 57.674 58.200 0.141 0.000 0.887 87 S CB 1.349 64.669 63.200 0.199 0.000 1.094 87 S HN 0.559 nan 8.310 nan 0.000 0.474 88 L N 4.329 125.642 121.223 0.151 0.000 2.422 88 L HA 0.807 5.146 4.340 -0.001 0.000 0.264 88 L C -1.151 175.855 176.870 0.226 0.000 0.984 88 L CA -0.825 54.074 54.840 0.099 0.000 0.819 88 L CB 1.955 44.029 42.059 0.026 0.000 1.330 88 L HN 0.826 nan 8.230 nan 0.000 0.410 89 F N -0.127 119.846 119.950 0.037 0.000 2.693 89 F HA 0.530 5.056 4.527 -0.002 0.000 0.309 89 F C -1.017 174.820 175.800 0.062 0.000 1.129 89 F CA -0.880 57.148 58.000 0.047 0.000 0.948 89 F CB 1.642 40.665 39.000 0.038 0.000 1.315 89 F HN 0.461 nan 8.300 nan 0.000 0.447 90 Q N 1.818 121.789 119.800 0.285 0.000 2.230 90 Q HA 0.655 4.994 4.340 -0.001 0.000 0.248 90 Q C -1.122 175.044 176.000 0.277 0.000 0.915 90 Q CA -0.456 55.454 55.803 0.179 0.000 0.900 90 Q CB 1.545 30.399 28.738 0.194 0.000 1.229 90 Q HN 0.916 nan 8.270 nan 0.000 0.439 91 S N 0.579 116.388 115.700 0.182 0.000 2.543 91 S HA 0.200 4.669 4.470 -0.001 0.000 0.274 91 S C -0.085 174.636 174.600 0.201 0.000 1.149 91 S CA -0.090 58.269 58.200 0.265 0.000 0.866 91 S CB 1.230 64.687 63.200 0.429 0.000 1.111 91 S HN 0.740 nan 8.310 nan 0.000 0.457 92 S N 3.139 118.973 115.700 0.223 0.000 2.562 92 S HA 0.222 4.691 4.470 -0.001 0.000 0.221 92 S C 0.894 175.576 174.600 0.138 0.000 0.975 92 S CA 0.447 58.739 58.200 0.153 0.000 0.918 92 S CB -0.990 62.308 63.200 0.162 0.000 0.772 92 S HN 1.135 nan 8.310 nan 0.000 0.531 93 L N -0.153 121.219 121.223 0.249 0.000 3.634 93 L HA -0.166 4.173 4.340 -0.001 0.000 0.423 93 L C 0.456 177.440 176.870 0.190 0.000 1.253 93 L CA 0.029 55.032 54.840 0.271 0.000 0.885 93 L CB -2.119 40.058 42.059 0.198 0.000 1.789 93 L HN 0.337 nan 8.230 nan 0.000 0.904 94 V N -2.943 117.023 119.914 0.087 0.000 3.431 94 V HA 0.178 4.297 4.120 -0.001 0.000 0.255 94 V C 0.476 176.441 176.094 -0.216 0.000 1.403 94 V CA 0.481 62.672 62.300 -0.183 0.000 1.101 94 V CB 0.322 31.835 31.823 -0.516 0.000 0.891 94 V HN 0.291 nan 8.190 nan 0.000 0.446 95 Y N -0.061 120.449 120.300 0.351 0.000 2.567 95 Y HA 0.695 5.244 4.550 -0.002 0.000 0.333 95 Y C 0.510 176.627 175.900 0.361 0.000 1.106 95 Y CA -1.674 56.625 58.100 0.332 0.000 1.157 95 Y CB 0.560 39.119 38.460 0.164 0.000 1.277 95 Y HN -0.089 nan 8.280 nan 0.000 0.490 96 R N 2.231 122.821 120.500 0.151 0.000 2.387 96 R HA 0.067 4.407 4.340 -0.001 0.000 0.321 96 R C -1.223 175.014 176.300 -0.106 0.000 1.174 96 R CA 0.192 56.048 56.100 -0.406 0.000 1.002 96 R CB -0.707 28.984 30.300 -1.015 0.000 1.028 96 R HN 0.527 nan 8.270 nan 0.000 0.482 97 D N 3.357 123.736 120.400 -0.036 0.000 2.280 97 D HA 0.109 4.748 4.640 -0.001 0.000 0.236 97 D C 0.068 176.181 176.300 -0.312 0.000 1.082 97 D CA -0.289 53.509 54.000 -0.337 0.000 0.834 97 D CB 1.218 41.525 40.800 -0.821 0.000 1.100 97 D HN 0.493 nan 8.370 nan 0.000 0.486 98 K N 2.270 122.540 120.400 -0.216 0.000 2.218 98 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 98 K C 1.523 178.058 176.600 -0.107 0.000 1.046 98 K CA 0.920 57.131 56.287 -0.126 0.000 0.933 98 K CB 0.242 32.671 32.500 -0.118 0.000 0.728 98 K HN 0.327 nan 8.250 nan 0.000 0.454 99 R N -0.307 120.035 120.500 -0.263 0.000 2.339 99 R HA -0.032 4.307 4.340 -0.001 0.000 0.199 99 R C 1.107 177.524 176.300 0.194 0.000 1.018 99 R CA 0.498 56.481 56.100 -0.195 0.000 1.036 99 R CB 0.009 29.894 30.300 -0.692 0.000 0.899 99 R HN 0.116 nan 8.270 nan 0.000 0.473 100 F N 0.097 120.189 119.950 0.237 0.000 2.664 100 F HA 0.141 4.667 4.527 -0.002 0.000 0.296 100 F C 1.019 177.019 175.800 0.332 0.000 1.125 100 F CA -0.360 57.808 58.000 0.279 0.000 1.444 100 F CB -0.145 38.975 39.000 0.202 0.000 1.114 100 F HN -0.267 nan 8.300 nan 0.000 0.576 101 S N -0.456 115.485 115.700 0.402 0.000 2.592 101 S HA 0.449 4.918 4.470 -0.001 0.000 0.271 101 S C 1.343 176.042 174.600 0.165 0.000 1.326 101 S CA 0.108 58.464 58.200 0.261 0.000 1.024 101 S CB 0.808 64.088 63.200 0.134 0.000 0.921 101 S HN 0.565 nan 8.310 nan 0.000 0.527 102 G N 0.271 109.124 108.800 0.088 0.000 2.157 102 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.248 102 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.248 102 G C -0.284 174.502 174.900 -0.189 0.000 0.979 102 G CA -0.118 44.941 45.100 -0.069 0.000 0.650 102 G HN 0.604 nan 8.290 nan 0.000 0.529 103 Y N 0.564 120.921 120.300 0.094 0.000 2.335 103 Y HA 0.457 5.006 4.550 -0.002 0.000 0.323 103 Y C 1.455 177.405 175.900 0.084 0.000 1.224 103 Y CA -0.247 57.907 58.100 0.090 0.000 1.241 103 Y CB 0.881 39.397 38.460 0.093 0.000 1.235 103 Y HN -0.004 nan 8.280 nan 0.000 0.492 104 D N 0.893 121.427 120.400 0.224 0.000 2.213 104 D HA 0.164 4.803 4.640 -0.001 0.000 0.205 104 D C 0.052 176.460 176.300 0.181 0.000 0.961 104 D CA 0.880 54.981 54.000 0.168 0.000 0.853 104 D CB 0.340 41.229 40.800 0.149 0.000 0.967 104 D HN 0.481 nan 8.370 nan 0.000 0.496 105 A N -0.271 122.670 122.820 0.201 0.000 2.594 105 A HA 0.714 5.033 4.320 -0.001 0.000 0.295 105 A C -1.538 176.092 177.584 0.076 0.000 1.071 105 A CA -0.392 51.729 52.037 0.141 0.000 0.685 105 A CB 1.848 20.928 19.000 0.134 0.000 1.285 105 A HN 0.035 nan 8.150 nan 0.000 0.405 106 A N 0.734 123.556 122.820 0.004 0.000 2.355 106 A HA 0.889 5.208 4.320 -0.001 0.000 0.317 106 A C -0.030 177.509 177.584 -0.076 0.000 1.094 106 A CA 0.062 52.041 52.037 -0.096 0.000 0.764 106 A CB 1.026 19.909 19.000 -0.195 0.000 1.230 106 A HN 1.892 nan 8.150 nan 0.000 0.448 107 T N -1.029 113.471 114.554 -0.090 0.000 2.856 107 T HA 0.671 5.020 4.350 -0.001 0.000 0.283 107 T C -0.780 173.887 174.700 -0.056 0.000 1.008 107 T CA -0.669 61.398 62.100 -0.055 0.000 0.997 107 T CB 1.381 70.208 68.868 -0.067 0.000 0.992 107 T HN 0.769 nan 8.240 nan 0.000 0.454 108 V N 4.061 123.967 119.914 -0.013 0.000 2.385 108 V HA 0.422 4.541 4.120 -0.001 0.000 0.277 108 V C -0.592 175.478 176.094 -0.040 0.000 1.012 108 V CA -0.685 61.615 62.300 0.000 0.000 0.832 108 V CB 0.531 32.417 31.823 0.104 0.000 1.028 108 V HN 0.895 nan 8.190 nan 0.000 0.436 109 I N 2.863 123.382 120.570 -0.085 0.000 2.406 109 I HA 0.466 4.635 4.170 -0.001 0.000 0.290 109 I C 0.389 176.428 176.117 -0.130 0.000 0.999 109 I CA -0.552 60.684 61.300 -0.106 0.000 1.124 109 I CB 1.702 39.647 38.000 -0.092 0.000 1.289 109 I HN 0.662 nan 8.210 nan 0.000 0.441 110 E N 3.027 123.129 120.200 -0.164 0.000 2.252 110 E HA -0.171 4.178 4.350 -0.001 0.000 0.218 110 E C 0.101 176.641 176.600 -0.100 0.000 1.253 110 E CA -0.043 56.272 56.400 -0.142 0.000 0.705 110 E CB -0.963 28.705 29.700 -0.054 0.000 1.172 110 E HN 0.559 nan 8.360 nan 0.000 0.369 111 V N -0.644 119.131 119.914 -0.231 0.000 3.278 111 V HA -0.008 4.111 4.120 -0.001 0.000 0.215 111 V C 1.979 177.837 176.094 -0.393 0.000 1.287 111 V CA 0.797 62.931 62.300 -0.277 0.000 1.302 111 V CB -0.157 31.411 31.823 -0.425 0.000 1.228 111 V HN 0.493 nan 8.190 nan 0.000 0.523 112 I N 1.107 121.379 120.570 -0.497 0.000 2.335 112 I HA -0.180 3.989 4.170 -0.001 0.000 0.251 112 I C 2.191 177.931 176.117 -0.628 0.000 1.129 112 I CA 2.220 63.180 61.300 -0.568 0.000 1.402 112 I CB -0.667 36.874 38.000 -0.764 0.000 1.069 112 I HN 0.540 nan 8.210 nan 0.000 0.424 113 E N 1.006 120.718 120.200 -0.813 0.000 2.478 113 E HA -0.218 4.132 4.350 -0.001 0.000 0.198 113 E C 0.993 177.309 176.600 -0.474 0.000 1.046 113 E CA 1.056 57.027 56.400 -0.714 0.000 0.870 113 E CB -0.659 28.584 29.700 -0.761 0.000 0.818 113 E HN 0.708 nan 8.360 nan 0.000 0.527 114 H N 0.295 119.230 119.070 -0.224 0.000 2.652 114 H HA 0.344 4.899 4.556 -0.001 0.000 0.274 114 H C 0.423 175.635 175.328 -0.194 0.000 1.021 114 H CA -0.107 55.837 56.048 -0.175 0.000 1.187 114 H CB 0.708 30.378 29.762 -0.152 0.000 1.505 114 H HN 0.070 nan 8.280 nan 0.000 0.530 115 L N 2.513 123.671 121.223 -0.108 0.000 2.307 115 L HA 0.181 4.520 4.340 -0.001 0.000 0.282 115 L C 0.347 177.161 176.870 -0.093 0.000 1.051 115 L CA -1.027 53.755 54.840 -0.096 0.000 0.804 115 L CB 1.270 43.268 42.059 -0.100 0.000 1.197 115 L HN 0.131 nan 8.230 nan 0.000 0.431 116 D N 0.188 120.537 120.400 -0.084 0.000 2.414 116 D HA -0.006 4.633 4.640 -0.001 0.000 0.251 116 D C 0.869 177.159 176.300 -0.017 0.000 1.252 116 D CA -0.564 53.387 54.000 -0.081 0.000 0.999 116 D CB 0.702 41.469 40.800 -0.054 0.000 1.093 116 D HN 0.617 nan 8.370 nan 0.000 0.515 117 E N -0.389 119.808 120.200 -0.006 0.000 2.049 117 E HA -0.386 3.964 4.350 -0.001 0.000 0.198 117 E C 1.568 178.199 176.600 0.053 0.000 1.007 117 E CA 1.701 58.119 56.400 0.029 0.000 0.809 117 E CB -0.120 29.593 29.700 0.022 0.000 0.749 117 E HN 0.535 nan 8.360 nan 0.000 0.450 118 N N 0.302 119.025 118.700 0.039 0.000 2.084 118 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 118 N C 1.837 177.377 175.510 0.050 0.000 1.030 118 N CA 1.624 54.702 53.050 0.045 0.000 0.849 118 N CB -0.039 38.469 38.487 0.035 0.000 1.012 118 N HN 0.079 nan 8.380 nan 0.000 0.423 119 R N -0.491 120.030 120.500 0.035 0.000 2.092 119 R HA -0.076 4.263 4.340 -0.001 0.000 0.231 119 R C 1.988 178.342 176.300 0.089 0.000 1.119 119 R CA 0.983 57.103 56.100 0.034 0.000 0.970 119 R CB -0.535 29.762 30.300 -0.006 0.000 0.864 119 R HN 0.296 nan 8.270 nan 0.000 0.440 120 L N 1.481 122.768 121.223 0.107 0.000 2.017 120 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 120 L C 2.080 179.110 176.870 0.268 0.000 1.073 120 L CA 1.774 56.737 54.840 0.204 0.000 0.745 120 L CB -0.403 41.778 42.059 0.203 0.000 0.894 120 L HN 0.104 nan 8.230 nan 0.000 0.432 121 Q N -0.678 119.240 119.800 0.196 0.000 2.084 121 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 121 Q C 2.251 178.322 176.000 0.119 0.000 0.978 121 Q CA 1.641 57.551 55.803 0.178 0.000 0.844 121 Q CB -0.368 28.448 28.738 0.130 0.000 0.898 121 Q HN 0.703 nan 8.270 nan 0.000 0.426 122 A N 0.560 123.433 122.820 0.088 0.000 1.877 122 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 122 A C 1.855 179.440 177.584 0.001 0.000 1.186 122 A CA 1.153 53.206 52.037 0.026 0.000 0.620 122 A CB -0.786 18.219 19.000 0.007 0.000 0.822 122 A HN 0.450 nan 8.150 nan 0.000 0.443 123 F N 1.182 121.086 119.950 -0.076 0.000 2.171 123 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 123 F C 2.110 177.801 175.800 -0.181 0.000 1.090 123 F CA 1.986 59.910 58.000 -0.127 0.000 1.293 123 F CB -0.333 38.614 39.000 -0.089 0.000 1.013 123 F HN 0.395 nan 8.300 nan 0.000 0.486 124 E N 0.182 120.320 120.200 -0.103 0.000 2.085 124 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 124 E C 2.169 178.481 176.600 -0.480 0.000 0.994 124 E CA 1.608 57.918 56.400 -0.151 0.000 0.801 124 E CB -0.190 29.652 29.700 0.236 0.000 0.743 124 E HN 0.448 nan 8.360 nan 0.000 0.453 125 K N 0.485 120.643 120.400 -0.404 0.000 2.026 125 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 125 K C 2.258 178.206 176.600 -1.087 0.000 1.048 125 K CA 1.244 57.139 56.287 -0.653 0.000 0.929 125 K CB -0.220 31.959 32.500 -0.536 0.000 0.713 125 K HN -0.021 nan 8.250 nan 0.000 0.439 126 V N 1.777 121.119 119.914 -0.954 0.000 2.332 126 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 126 V C 2.206 177.894 176.094 -0.676 0.000 1.055 126 V CA 1.559 63.452 62.300 -0.679 0.000 1.038 126 V CB -0.419 31.226 31.823 -0.297 0.000 0.651 126 V HN 0.262 nan 8.190 nan 0.000 0.450 127 L N -0.616 120.000 121.223 -1.012 0.000 2.007 127 L HA 0.015 4.355 4.340 -0.001 0.000 0.205 127 L C 2.014 178.261 176.870 -1.040 0.000 1.073 127 L CA 2.104 56.235 54.840 -1.181 0.000 0.744 127 L CB -0.665 40.355 42.059 -1.730 0.000 0.898 127 L HN 0.277 nan 8.230 nan 0.000 0.435 128 F N -0.815 118.640 119.950 -0.824 0.000 2.664 128 F HA 0.136 4.662 4.527 -0.001 0.000 0.296 128 F C 2.423 177.940 175.800 -0.471 0.000 1.125 128 F CA 0.737 58.279 58.000 -0.762 0.000 1.444 128 F CB -0.143 38.158 39.000 -1.166 0.000 1.114 128 F HN 0.260 nan 8.300 nan 0.000 0.576 129 E N -0.578 119.391 120.200 -0.385 0.000 2.228 129 E HA 0.038 4.387 4.350 -0.001 0.000 0.197 129 E C 2.010 178.727 176.600 0.195 0.000 0.909 129 E CA 0.254 56.626 56.400 -0.047 0.000 0.911 129 E CB -0.087 29.584 29.700 -0.049 0.000 0.887 129 E HN 0.310 nan 8.360 nan 0.000 0.481 130 F N 0.773 120.699 119.950 -0.039 0.000 2.074 130 F HA -0.087 4.439 4.527 -0.002 0.000 0.290 130 F C 2.566 178.400 175.800 0.056 0.000 1.118 130 F CA 1.047 59.073 58.000 0.043 0.000 1.199 130 F CB -0.263 38.791 39.000 0.091 0.000 1.012 130 F HN 0.044 nan 8.300 nan 0.000 0.472 131 T N -0.830 113.825 114.554 0.167 0.000 2.732 131 T HA -0.162 4.187 4.350 -0.001 0.000 0.261 131 T C 0.920 175.681 174.700 0.102 0.000 1.040 131 T CA 0.506 62.668 62.100 0.102 0.000 1.145 131 T CB -0.430 68.358 68.868 -0.133 0.000 0.866 131 T HN 0.103 nan 8.240 nan 0.000 0.427 132 R N 1.800 122.326 120.500 0.044 0.000 3.038 132 R HA -0.139 4.201 4.340 -0.001 0.000 0.242 132 R C -2.594 173.836 176.300 0.217 0.000 0.866 132 R CA -0.182 56.028 56.100 0.185 0.000 0.601 132 R CB -0.905 29.512 30.300 0.195 0.000 1.107 132 R HN 0.355 nan 8.270 nan 0.000 0.492 133 P HA 0.022 nan 4.420 nan 0.000 0.278 133 P C -0.084 177.366 177.300 0.250 0.000 1.266 133 P CA -0.379 62.838 63.100 0.195 0.000 0.807 133 P CB 0.980 32.773 31.700 0.155 0.000 1.094 134 Q N 0.467 120.374 119.800 0.178 0.000 2.135 134 Q HA -0.052 4.287 4.340 -0.001 0.000 0.204 134 Q C -0.045 176.096 176.000 0.234 0.000 0.981 134 Q CA 1.876 57.770 55.803 0.152 0.000 0.856 134 Q CB -0.578 28.221 28.738 0.103 0.000 0.902 134 Q HN 0.489 nan 8.270 nan 0.000 0.425 135 T N -0.055 114.640 114.554 0.234 0.000 2.861 135 T HA 0.645 4.994 4.350 -0.001 0.000 0.287 135 T C -1.490 173.335 174.700 0.209 0.000 1.003 135 T CA -0.706 61.540 62.100 0.244 0.000 0.977 135 T CB 2.032 71.004 68.868 0.174 0.000 0.996 135 T HN -0.124 nan 8.240 nan 0.000 0.448 136 V N 4.086 124.144 119.914 0.240 0.000 2.531 136 V HA 0.551 4.670 4.120 -0.001 0.000 0.301 136 V C -0.601 175.654 176.094 0.269 0.000 1.034 136 V CA -0.796 61.580 62.300 0.127 0.000 0.865 136 V CB 1.721 33.492 31.823 -0.087 0.000 0.995 136 V HN 0.802 nan 8.190 nan 0.000 0.424 137 I N 5.035 125.712 120.570 0.178 0.000 2.382 137 I HA 0.495 4.665 4.170 -0.001 0.000 0.286 137 I C -0.751 175.499 176.117 0.221 0.000 1.002 137 I CA -0.725 60.702 61.300 0.213 0.000 1.135 137 I CB 1.931 40.001 38.000 0.117 0.000 1.288 137 I HN 0.271 nan 8.210 nan 0.000 0.448 138 V N 4.891 125.032 119.914 0.378 0.000 2.384 138 V HA 0.411 4.530 4.120 -0.001 0.000 0.287 138 V C -0.044 176.200 176.094 0.250 0.000 1.020 138 V CA -0.422 62.102 62.300 0.374 0.000 0.850 138 V CB 1.697 33.951 31.823 0.718 0.000 0.987 138 V HN 0.757 nan 8.190 nan 0.000 0.436 139 S N 3.440 119.159 115.700 0.031 0.000 2.500 139 S HA 0.816 5.286 4.470 -0.001 0.000 0.301 139 S C -0.580 173.853 174.600 -0.278 0.000 1.092 139 S CA -0.270 57.857 58.200 -0.121 0.000 1.030 139 S CB 1.688 64.834 63.200 -0.090 0.000 1.031 139 S HN 0.929 nan 8.310 nan 0.000 0.483 140 T N 4.261 118.549 114.554 -0.442 0.000 2.885 140 T HA 0.600 4.950 4.350 -0.001 0.000 0.322 140 T C -3.079 171.358 174.700 -0.437 0.000 1.387 140 T CA -1.283 60.511 62.100 -0.509 0.000 1.041 140 T CB 1.476 69.889 68.868 -0.758 0.000 1.287 140 T HN 0.371 nan 8.240 nan 0.000 0.491 141 P HA 0.199 nan 4.420 nan 0.000 0.268 141 P C -1.034 176.138 177.300 -0.213 0.000 1.208 141 P CA -0.159 62.798 63.100 -0.239 0.000 0.777 141 P CB 0.287 31.891 31.700 -0.161 0.000 0.875 142 N N 1.792 120.391 118.700 -0.169 0.000 2.462 142 N HA 0.068 4.807 4.740 -0.001 0.000 0.242 142 N C 0.870 176.321 175.510 -0.098 0.000 1.010 142 N CA -0.221 52.765 53.050 -0.107 0.000 0.939 142 N CB 0.300 38.741 38.487 -0.077 0.000 1.127 142 N HN 0.185 nan 8.380 nan 0.000 0.509 143 K N 2.848 123.190 120.400 -0.097 0.000 2.113 143 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 143 K C 0.831 177.121 176.600 -0.516 0.000 1.047 143 K CA 1.563 57.740 56.287 -0.183 0.000 0.928 143 K CB 0.135 32.597 32.500 -0.062 0.000 0.716 143 K HN 0.647 nan 8.250 nan 0.000 0.446 144 E N -0.666 119.212 120.200 -0.537 0.000 2.209 144 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 144 E C 1.650 178.063 176.600 -0.312 0.000 0.993 144 E CA 1.138 57.060 56.400 -0.796 0.000 0.819 144 E CB -0.203 29.384 29.700 -0.188 0.000 0.745 144 E HN 0.404 nan 8.360 nan 0.000 0.477 145 Y N 1.901 122.062 120.300 -0.232 0.000 2.256 145 Y HA -0.216 4.333 4.550 -0.001 0.000 0.288 145 Y C 1.314 177.106 175.900 -0.180 0.000 1.155 145 Y CA 1.759 59.789 58.100 -0.117 0.000 1.203 145 Y CB -0.065 38.316 38.460 -0.132 0.000 0.980 145 Y HN -0.001 nan 8.280 nan 0.000 0.530 146 N N -0.777 117.793 118.700 -0.216 0.000 2.515 146 N HA -0.050 4.689 4.740 -0.001 0.000 0.185 146 N C 1.304 176.811 175.510 -0.005 0.000 1.109 146 N CA 0.638 53.558 53.050 -0.216 0.000 0.903 146 N CB -0.437 37.859 38.487 -0.318 0.000 0.969 146 N HN 0.393 nan 8.380 nan 0.000 0.450 147 F N -0.485 119.452 119.950 -0.022 0.000 2.293 147 F HA -0.070 4.457 4.527 -0.001 0.000 0.300 147 F C 0.964 176.706 175.800 -0.097 0.000 1.086 147 F CA 0.079 58.123 58.000 0.074 0.000 1.375 147 F CB -0.031 39.172 39.000 0.339 0.000 1.045 147 F HN 0.166 nan 8.300 nan 0.000 0.516 148 H N 0.585 119.332 119.070 -0.538 0.000 3.004 148 H HA 0.069 4.624 4.556 -0.001 0.000 0.267 148 H C -0.179 174.930 175.328 -0.366 0.000 1.165 148 H CA -0.895 54.632 56.048 -0.869 0.000 1.450 148 H CB -0.573 28.236 29.762 -1.589 0.000 1.488 148 H HN 0.147 nan 8.280 nan 0.000 0.478 156 N N 0.992 119.752 118.700 0.100 0.000 2.353 156 N HA 0.092 4.831 4.740 -0.001 0.000 0.248 156 N C 1.627 177.131 175.510 -0.010 0.000 1.240 156 N CA -0.207 52.876 53.050 0.054 0.000 0.862 156 N CB 0.659 39.209 38.487 0.105 0.000 1.086 156 N HN -0.022 nan 8.380 nan 0.000 0.453 157 L N 3.745 124.938 121.223 -0.049 0.000 2.013 157 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 157 L C 2.361 179.168 176.870 -0.105 0.000 1.073 157 L CA 1.838 56.642 54.840 -0.060 0.000 0.753 157 L CB -0.739 41.286 42.059 -0.056 0.000 0.890 157 L HN 0.769 nan 8.230 nan 0.000 0.432 158 R N -2.000 118.391 120.500 -0.181 0.000 2.092 158 R HA -0.163 4.176 4.340 -0.001 0.000 0.231 158 R C 2.107 178.266 176.300 -0.234 0.000 1.119 158 R CA 1.174 57.135 56.100 -0.232 0.000 0.970 158 R CB -0.242 29.870 30.300 -0.314 0.000 0.864 158 R HN 0.504 nan 8.270 nan 0.000 0.440 159 H N -0.057 118.960 119.070 -0.088 0.000 2.546 159 H HA 0.051 4.606 4.556 -0.001 0.000 0.277 159 H C 1.357 176.560 175.328 -0.209 0.000 1.004 159 H CA 0.796 56.775 56.048 -0.115 0.000 1.231 159 H CB 0.203 29.931 29.762 -0.057 0.000 1.382 159 H HN 0.250 nan 8.280 nan 0.000 0.580 160 R N 0.422 120.871 120.500 -0.084 0.000 2.300 160 R HA 0.000 4.340 4.340 -0.001 0.000 0.199 160 R C 0.008 176.168 176.300 -0.233 0.000 0.920 160 R CA -0.016 56.019 56.100 -0.108 0.000 1.046 160 R CB 0.420 30.715 30.300 -0.009 0.000 0.984 160 R HN 0.047 nan 8.270 nan 0.000 0.493 161 D N 0.563 120.800 120.400 -0.272 0.000 2.365 161 D HA 0.011 4.650 4.640 -0.001 0.000 0.237 161 D C 0.216 176.331 176.300 -0.308 0.000 1.190 161 D CA 0.132 54.006 54.000 -0.211 0.000 0.867 161 D CB 0.492 41.200 40.800 -0.153 0.000 1.050 161 D HN 0.148 nan 8.370 nan 0.000 0.491 162 H N 3.296 122.390 119.070 0.041 0.000 2.592 162 H HA 0.166 4.721 4.556 -0.002 0.000 0.279 162 H C 1.152 176.526 175.328 0.076 0.000 1.089 162 H CA -0.011 56.075 56.048 0.063 0.000 1.150 162 H CB 0.634 30.434 29.762 0.064 0.000 1.575 162 H HN 0.381 nan 8.280 nan 0.000 0.547 163 R N -0.115 120.436 120.500 0.085 0.000 2.152 163 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 163 R C 1.259 177.659 176.300 0.167 0.000 1.117 163 R CA 1.049 57.182 56.100 0.054 0.000 0.981 163 R CB -0.185 30.037 30.300 -0.131 0.000 0.870 163 R HN 0.246 nan 8.270 nan 0.000 0.451 164 F N 1.025 121.049 119.950 0.123 0.000 2.797 164 F HA 0.087 4.613 4.527 -0.002 0.000 0.302 164 F C 0.492 176.401 175.800 0.182 0.000 1.130 164 F CA -0.596 57.487 58.000 0.138 0.000 1.387 164 F CB 0.307 39.367 39.000 0.101 0.000 1.107 164 F HN 0.032 nan 8.300 nan 0.000 0.577 165 E N -0.040 120.361 120.200 0.335 0.000 2.349 165 E HA 0.015 4.364 4.350 -0.001 0.000 0.262 165 E C -0.946 175.898 176.600 0.407 0.000 1.088 165 E CA -0.506 56.027 56.400 0.222 0.000 0.899 165 E CB 0.717 30.489 29.700 0.120 0.000 1.044 165 E HN 0.045 nan 8.360 nan 0.000 0.420 166 W N 1.352 122.635 121.300 -0.028 0.000 2.449 166 W HA 0.188 4.848 4.660 -0.000 0.000 0.331 166 W C 0.594 177.111 176.519 -0.003 0.000 1.119 166 W CA -1.091 56.258 57.345 0.007 0.000 1.240 166 W CB 0.573 30.043 29.460 0.016 0.000 1.251 166 W HN 0.421 nan 8.180 nan 0.000 0.576 167 T N -0.996 113.703 114.554 0.240 0.000 2.754 167 T HA 0.313 4.662 4.350 -0.001 0.000 0.286 167 T C 1.190 175.993 174.700 0.171 0.000 0.997 167 T CA -0.404 61.778 62.100 0.137 0.000 0.982 167 T CB 1.073 70.016 68.868 0.126 0.000 1.027 167 T HN 0.439 nan 8.240 nan 0.000 0.529 168 R N 0.033 120.595 120.500 0.104 0.000 2.096 168 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 168 R C 2.571 178.924 176.300 0.088 0.000 1.127 168 R CA 1.426 57.586 56.100 0.099 0.000 0.968 168 R CB -0.251 30.069 30.300 0.034 0.000 0.861 168 R HN 0.721 nan 8.270 nan 0.000 0.440 169 K N 1.308 121.748 120.400 0.068 0.000 2.057 169 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 169 K C 1.586 178.227 176.600 0.069 0.000 1.050 169 K CA 1.473 57.783 56.287 0.038 0.000 0.935 169 K CB 0.152 32.672 32.500 0.034 0.000 0.715 169 K HN 0.194 nan 8.250 nan 0.000 0.439 170 E N -0.248 120.017 120.200 0.108 0.000 2.072 170 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 170 E C 1.853 178.609 176.600 0.259 0.000 0.985 170 E CA 1.189 57.635 56.400 0.077 0.000 0.801 170 E CB -0.191 29.491 29.700 -0.029 0.000 0.750 170 E HN 0.282 nan 8.360 nan 0.000 0.452 171 F N 2.067 122.197 119.950 0.299 0.000 2.113 171 F HA -0.166 4.361 4.527 -0.001 0.000 0.297 171 F C 2.204 178.247 175.800 0.406 0.000 1.103 171 F CA 1.591 59.909 58.000 0.529 0.000 1.248 171 F CB -0.123 39.096 39.000 0.367 0.000 0.999 171 F HN -0.098 nan 8.300 nan 0.000 0.475 172 Q N -0.656 119.128 119.800 -0.027 0.000 2.119 172 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 172 Q C 2.090 178.063 176.000 -0.044 0.000 0.972 172 Q CA 2.108 57.685 55.803 -0.376 0.000 0.847 172 Q CB -0.415 27.936 28.738 -0.645 0.000 0.903 172 Q HN 0.365 nan 8.270 nan 0.000 0.433 173 T N 0.078 114.650 114.554 0.031 0.000 2.708 173 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 173 T C 1.044 175.803 174.700 0.099 0.000 1.037 173 T CA 1.301 63.433 62.100 0.053 0.000 1.146 173 T CB -0.406 68.489 68.868 0.044 0.000 0.865 173 T HN 0.513 nan 8.240 nan 0.000 0.435 174 W N 2.146 123.442 121.300 -0.006 0.000 2.355 174 W HA -0.045 4.614 4.660 -0.001 0.000 0.309 174 W C 2.548 179.119 176.519 0.086 0.000 1.206 174 W CA 1.215 58.592 57.345 0.054 0.000 1.284 174 W CB -0.672 28.897 29.460 0.182 0.000 1.145 174 W HN 0.226 nan 8.180 nan 0.000 0.502 175 A N 0.087 122.917 122.820 0.018 0.000 1.883 175 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 175 A C 2.052 179.560 177.584 -0.127 0.000 1.186 175 A CA 2.574 54.522 52.037 -0.149 0.000 0.624 175 A CB -1.318 17.695 19.000 0.021 0.000 0.822 175 A HN 0.223 nan 8.150 nan 0.000 0.444 176 V N 0.048 119.951 119.914 -0.018 0.000 2.332 176 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 176 V C 2.491 178.521 176.094 -0.107 0.000 1.055 176 V CA 2.456 64.736 62.300 -0.034 0.000 1.038 176 V CB -0.677 31.163 31.823 0.028 0.000 0.651 176 V HN 0.553 nan 8.190 nan 0.000 0.450 177 K N 0.056 120.369 120.400 -0.145 0.000 2.025 177 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 177 K C 2.123 178.568 176.600 -0.257 0.000 1.049 177 K CA 1.715 57.900 56.287 -0.170 0.000 0.933 177 K CB -0.432 31.987 32.500 -0.134 0.000 0.714 177 K HN 0.545 nan 8.250 nan 0.000 0.438 178 V N -1.219 118.440 119.914 -0.424 0.000 2.427 178 V HA -0.128 3.991 4.120 -0.001 0.000 0.248 178 V C 2.220 178.051 176.094 -0.437 0.000 1.051 178 V CA 1.701 63.711 62.300 -0.483 0.000 1.048 178 V CB -0.978 30.330 31.823 -0.858 0.000 0.666 178 V HN 0.213 nan 8.190 nan 0.000 0.456 179 A N 0.278 122.900 122.820 -0.331 0.000 1.908 179 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 179 A C 2.366 179.909 177.584 -0.068 0.000 1.181 179 A CA 2.025 53.989 52.037 -0.123 0.000 0.627 179 A CB -0.696 18.317 19.000 0.021 0.000 0.818 179 A HN 0.623 nan 8.150 nan 0.000 0.445 180 E N 0.254 120.388 120.200 -0.110 0.000 2.072 180 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 180 E C 2.045 178.562 176.600 -0.138 0.000 0.985 180 E CA 1.588 57.930 56.400 -0.096 0.000 0.801 180 E CB -0.263 29.380 29.700 -0.095 0.000 0.750 180 E HN 0.661 nan 8.360 nan 0.000 0.452 181 K N -0.809 119.453 120.400 -0.231 0.000 2.147 181 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 181 K C 1.162 177.466 176.600 -0.493 0.000 1.049 181 K CA 1.239 57.291 56.287 -0.391 0.000 0.936 181 K CB -0.073 32.100 32.500 -0.544 0.000 0.722 181 K HN 0.125 nan 8.250 nan 0.000 0.446 182 Y N -0.590 119.647 120.300 -0.105 0.000 2.507 182 Y HA 0.273 4.822 4.550 -0.001 0.000 0.254 182 Y C 0.853 176.804 175.900 0.085 0.000 1.171 182 Y CA 0.116 58.218 58.100 0.004 0.000 1.238 182 Y CB 1.232 39.691 38.460 -0.002 0.000 1.148 182 Y HN 0.249 nan 8.280 nan 0.000 0.525 183 G N -0.153 108.714 108.800 0.112 0.000 2.212 183 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.255 183 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.255 183 G C -0.536 174.347 174.900 -0.028 0.000 1.062 183 G CA -0.249 44.868 45.100 0.028 0.000 0.815 183 G HN 0.375 nan 8.290 nan 0.000 0.497 184 Y N 0.114 120.407 120.300 -0.011 0.000 2.562 184 Y HA 0.671 5.221 4.550 -0.001 0.000 0.343 184 Y C 0.798 176.696 175.900 -0.004 0.000 1.025 184 Y CA -0.156 57.959 58.100 0.024 0.000 1.082 184 Y CB 2.196 40.694 38.460 0.064 0.000 1.264 184 Y HN 0.449 nan 8.280 nan 0.000 0.478 185 S N 0.855 116.652 115.700 0.161 0.000 2.578 185 S HA 0.825 5.294 4.470 -0.001 0.000 0.301 185 S C -1.266 173.304 174.600 -0.051 0.000 1.091 185 S CA -0.724 57.488 58.200 0.020 0.000 1.032 185 S CB 1.844 65.036 63.200 -0.014 0.000 1.064 185 S HN 0.566 nan 8.310 nan 0.000 0.508 186 V N 2.036 121.794 119.914 -0.260 0.000 2.925 186 V HA 0.829 4.948 4.120 -0.001 0.000 0.311 186 V C -1.225 174.463 176.094 -0.676 0.000 1.104 186 V CA -0.920 61.011 62.300 -0.615 0.000 0.954 186 V CB 2.116 33.268 31.823 -1.118 0.000 1.022 186 V HN 1.231 nan 8.190 nan 0.000 0.427 187 R N 3.802 123.852 120.500 -0.750 0.000 2.795 187 R HA 0.715 5.054 4.340 -0.001 0.000 0.275 187 R C -2.058 173.779 176.300 -0.772 0.000 0.981 187 R CA -0.607 55.121 56.100 -0.620 0.000 0.917 187 R CB 1.900 32.045 30.300 -0.257 0.000 1.202 187 R HN 0.430 nan 8.270 nan 0.000 0.469 188 F N 1.110 121.045 119.950 -0.025 0.000 2.492 188 F HA 0.571 5.097 4.527 -0.002 0.000 0.327 188 F C -0.526 175.302 175.800 0.047 0.000 1.079 188 F CA -1.061 56.965 58.000 0.043 0.000 0.967 188 F CB 1.694 40.743 39.000 0.082 0.000 1.169 188 F HN 0.224 nan 8.300 nan 0.000 0.472 189 L N 1.289 122.667 121.223 0.258 0.000 2.333 189 L HA 0.530 4.870 4.340 -0.001 0.000 0.263 189 L C -0.868 176.075 176.870 0.122 0.000 1.014 189 L CA -0.827 54.099 54.840 0.144 0.000 0.820 189 L CB 2.119 44.231 42.059 0.090 0.000 1.352 189 L HN 0.506 nan 8.230 nan 0.000 0.421 190 Q N 1.783 121.625 119.800 0.069 0.000 2.381 190 Q HA 0.552 4.891 4.340 -0.001 0.000 0.263 190 Q C -1.255 174.745 176.000 -0.000 0.000 1.030 190 Q CA -0.645 55.177 55.803 0.031 0.000 0.772 190 Q CB 1.898 30.656 28.738 0.033 0.000 1.232 190 Q HN 0.321 nan 8.270 nan 0.000 0.476 191 I N 2.223 122.774 120.570 -0.032 0.000 2.365 191 I HA 0.555 4.724 4.170 -0.001 0.000 0.291 191 I C 0.824 176.889 176.117 -0.087 0.000 1.004 191 I CA 0.767 62.036 61.300 -0.052 0.000 1.311 191 I CB 1.152 39.114 38.000 -0.065 0.000 1.401 191 I HN 0.731 nan 8.210 nan 0.000 0.491 192 G N 4.924 113.682 108.800 -0.070 0.000 2.707 192 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.686 192 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.686 192 G C -0.549 174.321 174.900 -0.051 0.000 1.315 192 G CA -0.739 44.309 45.100 -0.086 0.000 0.832 192 G HN 0.838 nan 8.290 nan 0.000 0.573 193 E N -0.191 119.990 120.200 -0.031 0.000 2.384 193 E HA 0.430 4.780 4.350 -0.001 0.000 0.266 193 E C 0.366 176.993 176.600 0.044 0.000 1.012 193 E CA -0.450 55.958 56.400 0.014 0.000 0.901 193 E CB 1.063 30.783 29.700 0.033 0.000 0.967 193 E HN 0.536 nan 8.360 nan 0.000 0.435 194 I N 2.331 122.935 120.570 0.056 0.000 2.441 194 I HA -0.021 4.149 4.170 -0.001 0.000 0.287 194 I C 0.291 176.480 176.117 0.120 0.000 1.049 194 I CA -0.128 61.224 61.300 0.087 0.000 1.381 194 I CB 0.552 38.588 38.000 0.059 0.000 1.409 194 I HN 0.623 nan 8.210 nan 0.000 0.523 195 D N 6.248 126.759 120.400 0.186 0.000 3.110 195 D HA 0.074 4.713 4.640 -0.001 0.000 0.254 195 D C 0.419 176.803 176.300 0.140 0.000 1.283 195 D CA -0.027 54.068 54.000 0.159 0.000 0.944 195 D CB 0.054 40.951 40.800 0.162 0.000 1.066 195 D HN 0.528 nan 8.370 nan 0.000 0.496 196 D N 0.678 121.125 120.400 0.079 0.000 4.471 196 D HA -0.330 4.309 4.640 -0.001 0.000 0.191 196 D C 1.254 177.549 176.300 -0.008 0.000 0.625 196 D CA 2.138 56.157 54.000 0.032 0.000 1.190 196 D CB -0.771 40.039 40.800 0.017 0.000 0.677 196 D HN 0.689 nan 8.370 nan 0.000 0.467 197 E N 0.563 120.703 120.200 -0.101 0.000 2.340 197 E HA 0.035 4.384 4.350 -0.001 0.000 0.194 197 E C 2.080 178.511 176.600 -0.281 0.000 0.996 197 E CA 0.369 56.623 56.400 -0.243 0.000 0.869 197 E CB -0.345 29.108 29.700 -0.411 0.000 0.835 197 E HN 0.445 nan 8.360 nan 0.000 0.493 198 F N 1.865 121.808 119.950 -0.012 0.000 2.780 198 F HA 0.277 4.804 4.527 -0.001 0.000 0.299 198 F C 1.564 177.402 175.800 0.064 0.000 1.146 198 F CA 0.660 58.667 58.000 0.012 0.000 1.428 198 F CB 0.270 39.231 39.000 -0.065 0.000 1.115 198 F HN 0.229 nan 8.300 nan 0.000 0.583 199 G N 0.449 109.371 108.800 0.205 0.000 2.693 199 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.226 199 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.226 199 G C -0.037 174.999 174.900 0.225 0.000 1.354 199 G CA -0.470 44.725 45.100 0.159 0.000 0.873 199 G HN 0.556 nan 8.290 nan 0.000 0.562 200 S N -0.287 115.463 115.700 0.083 0.000 2.693 200 S HA 0.701 5.170 4.470 -0.001 0.000 0.276 200 S C -1.386 173.032 174.600 -0.303 0.000 1.192 200 S CA -0.496 57.666 58.200 -0.064 0.000 0.994 200 S CB 2.250 65.400 63.200 -0.083 0.000 1.012 200 S HN 0.493 nan 8.310 nan 0.000 0.550 201 P HA 0.101 nan 4.420 nan 0.000 0.221 201 P C 0.059 177.118 177.300 -0.402 0.000 1.150 201 P CA 1.025 63.577 63.100 -0.914 0.000 0.800 201 P CB 0.008 31.130 31.700 -0.964 0.000 0.787 202 T N -0.271 114.107 114.554 -0.293 0.000 2.893 202 T HA 0.444 4.793 4.350 -0.001 0.000 0.291 202 T C -0.809 173.785 174.700 -0.178 0.000 1.028 202 T CA -0.744 61.221 62.100 -0.225 0.000 0.995 202 T CB 1.865 70.616 68.868 -0.194 0.000 1.051 202 T HN -0.002 nan 8.240 nan 0.000 0.470 203 Q N 1.929 121.593 119.800 -0.226 0.000 2.394 203 Q HA 0.810 5.149 4.340 -0.001 0.000 0.273 203 Q C -1.222 174.652 176.000 -0.209 0.000 1.089 203 Q CA -1.067 54.627 55.803 -0.181 0.000 0.812 203 Q CB 2.770 31.382 28.738 -0.209 0.000 1.353 203 Q HN 0.653 nan 8.270 nan 0.000 0.438 204 M N 1.302 120.935 119.600 0.055 0.000 2.386 204 M HA 0.678 5.157 4.480 -0.001 0.000 0.293 204 M C -1.503 175.078 176.300 0.468 0.000 1.120 204 M CA -0.434 54.972 55.300 0.177 0.000 0.909 204 M CB 2.440 35.097 32.600 0.095 0.000 1.661 204 M HN 0.900 nan 8.290 nan 0.000 0.452 205 G N 3.126 112.284 108.800 0.596 0.000 2.478 205 G HA2 0.620 4.579 3.960 -0.001 0.000 0.317 205 G HA3 0.620 4.579 3.960 -0.001 0.000 0.317 205 G C -1.577 173.354 174.900 0.052 0.000 1.259 205 G CA -0.457 44.809 45.100 0.277 0.000 0.933 205 G HN 0.570 nan 8.290 nan 0.000 0.478 206 V N 2.922 122.719 119.914 -0.196 0.000 2.357 206 V HA 0.426 4.546 4.120 -0.001 0.000 0.284 206 V C -0.721 175.270 176.094 -0.171 0.000 1.018 206 V CA -0.589 61.686 62.300 -0.042 0.000 0.841 206 V CB 0.525 32.341 31.823 -0.011 0.000 0.991 206 V HN 0.577 nan 8.190 nan 0.000 0.437 207 F N 2.219 122.198 119.950 0.049 0.000 2.421 207 F HA 0.594 5.120 4.527 -0.002 0.000 0.337 207 F C 0.801 176.741 175.800 0.233 0.000 1.105 207 F CA -0.330 57.722 58.000 0.087 0.000 1.049 207 F CB 1.894 40.912 39.000 0.029 0.000 1.139 207 F HN 0.307 nan 8.300 nan 0.000 0.479 208 T N 4.549 119.364 114.554 0.434 0.000 2.812 208 T HA 0.308 4.658 4.350 -0.001 0.000 0.282 208 T C -0.755 174.067 174.700 0.203 0.000 0.990 208 T CA -0.566 61.715 62.100 0.302 0.000 0.960 208 T CB 1.265 70.205 68.868 0.120 0.000 0.948 208 T HN 0.351 nan 8.240 nan 0.000 0.438 209 L N 3.913 125.110 121.223 -0.044 0.000 2.559 209 L HA 0.499 4.838 4.340 -0.001 0.000 0.274 209 L C 0.707 177.404 176.870 -0.290 0.000 1.205 209 L CA 1.578 56.052 54.840 -0.609 0.000 0.907 209 L CB -0.891 40.904 42.059 -0.438 0.000 1.153 209 L HN 1.021 nan 8.230 nan 0.000 0.490 210 G N 2.833 111.450 108.800 -0.305 0.000 2.587 210 G HA2 0.428 4.387 3.960 -0.001 0.000 0.686 210 G HA3 0.428 4.387 3.960 -0.001 0.000 0.686 210 G C -0.971 173.880 174.900 -0.082 0.000 1.236 210 G CA -0.394 44.619 45.100 -0.144 0.000 0.820 210 G HN 1.217 nan 8.290 nan 0.000 0.645 211 A N 0.000 122.787 122.820 -0.056 0.000 2.254 211 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 211 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 211 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486