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 2ocz_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXRIVAPVXP RHFDEAQAID ISKYEDVNLI EWRADFLPKD EIVAVAPAIF DATA SEQUENCE EKFAGKEIIF TLRTVQEGGN ITLSSQEYVD IIKEINAIYN PDYIDFEYFT DATA SEQUENCE HKSVFQEXLD FPNLILSYHN FEETPENLXE AFSEXTKLAP RVVKIAVXPQ DATA SEQUENCE SEQDVLDLXN YTRGFKTLNP EQEFATISXG KLGRLSRFAG DVIGSSWTYV DATA SEQUENCE SLXXXXXXGQ VTLNDXKRII EVLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.636 177.584 0.087 0.000 1.274 0 A CA 0.000 52.084 52.037 0.079 0.000 0.836 0 A CB 0.000 19.033 19.000 0.054 0.000 0.831 3 I N 3.440 123.871 120.570 -0.231 0.000 2.371 3 I HA 0.243 4.407 4.170 -0.011 0.000 0.290 3 I C 0.365 176.299 176.117 -0.304 0.000 1.028 3 I CA -0.536 60.647 61.300 -0.195 0.000 1.345 3 I CB 1.427 39.367 38.000 -0.101 0.000 1.407 3 I HN 0.287 nan 8.210 nan 0.000 0.501 4 V N 6.237 125.937 119.914 -0.357 0.000 2.357 4 V HA 0.610 4.723 4.120 -0.011 0.000 0.284 4 V C 0.399 176.359 176.094 -0.224 0.000 1.018 4 V CA -0.682 61.350 62.300 -0.446 0.000 0.841 4 V CB 1.400 32.664 31.823 -0.930 0.000 0.991 4 V HN 0.869 nan 8.190 nan 0.000 0.437 5 A N 8.173 130.925 122.820 -0.113 0.000 2.304 5 A HA 0.922 5.236 4.320 -0.011 0.000 0.323 5 A C -2.626 174.983 177.584 0.042 0.000 1.195 5 A CA -1.830 50.223 52.037 0.026 0.000 0.826 5 A CB 1.249 20.340 19.000 0.151 0.000 1.184 5 A HN 0.585 nan 8.150 nan 0.000 0.496 6 P HA 0.438 nan 4.420 nan 0.000 0.282 6 P C -0.504 176.825 177.300 0.048 0.000 1.249 6 P CA -0.084 63.047 63.100 0.052 0.000 0.806 6 P CB 1.451 33.191 31.700 0.068 0.000 0.984 10 R N 0.080 120.584 120.500 0.006 0.000 2.312 10 R HA 0.187 4.520 4.340 -0.011 0.000 0.205 10 R C 0.240 176.671 176.300 0.217 0.000 0.904 10 R CA 0.366 56.560 56.100 0.158 0.000 1.052 10 R CB 0.029 30.450 30.300 0.202 0.000 1.014 10 R HN 0.705 nan 8.270 nan 0.000 0.503 11 H N -5.843 113.320 119.070 0.156 0.000 2.918 11 H HA 0.125 4.674 4.556 -0.011 0.000 0.303 11 H C 0.053 175.490 175.328 0.182 0.000 1.380 11 H CA -0.960 55.193 56.048 0.176 0.000 1.134 11 H CB 0.020 29.873 29.762 0.150 0.000 1.842 11 H HN -0.195 nan 8.280 nan 0.000 0.533 12 F N 1.072 121.163 119.950 0.235 0.000 2.102 12 F HA -0.141 4.379 4.527 -0.012 0.000 0.298 12 F C 1.557 177.430 175.800 0.123 0.000 1.105 12 F CA 2.008 60.088 58.000 0.134 0.000 1.239 12 F CB -0.209 38.864 39.000 0.120 0.000 0.991 12 F HN 0.610 nan 8.300 nan 0.000 0.474 13 D N 0.279 120.915 120.400 0.393 0.000 2.149 13 D HA -0.227 4.406 4.640 -0.011 0.000 0.198 13 D C 2.168 178.483 176.300 0.025 0.000 0.990 13 D CA 1.501 55.633 54.000 0.219 0.000 0.839 13 D CB -0.431 40.565 40.800 0.326 0.000 0.948 13 D HN 0.525 nan 8.370 nan 0.000 0.460 14 E N 0.228 120.361 120.200 -0.112 0.000 2.031 14 E HA -0.158 4.185 4.350 -0.011 0.000 0.193 14 E C 2.034 178.496 176.600 -0.230 0.000 0.994 14 E CA 1.004 57.229 56.400 -0.291 0.000 0.800 14 E CB 0.005 29.305 29.700 -0.666 0.000 0.752 14 E HN 0.165 nan 8.360 nan 0.000 0.447 15 A N 0.770 123.437 122.820 -0.255 0.000 1.883 15 A HA -0.282 4.031 4.320 -0.011 0.000 0.217 15 A C 2.113 179.503 177.584 -0.323 0.000 1.186 15 A CA 1.944 53.821 52.037 -0.267 0.000 0.624 15 A CB -0.735 18.095 19.000 -0.284 0.000 0.822 15 A HN 0.298 nan 8.150 nan 0.000 0.444 16 Q N -0.621 118.921 119.800 -0.431 0.000 2.181 16 Q HA -0.042 4.291 4.340 -0.011 0.000 0.205 16 Q C 1.866 177.723 176.000 -0.239 0.000 0.980 16 Q CA 1.806 57.370 55.803 -0.399 0.000 0.862 16 Q CB -0.421 28.032 28.738 -0.476 0.000 0.905 16 Q HN 0.630 nan 8.270 nan 0.000 0.429 17 A N -0.724 121.986 122.820 -0.182 0.000 2.218 17 A HA 0.170 4.483 4.320 -0.011 0.000 0.209 17 A C 0.488 178.011 177.584 -0.101 0.000 1.168 17 A CA -0.270 51.699 52.037 -0.113 0.000 0.804 17 A CB -0.258 18.700 19.000 -0.070 0.000 0.834 17 A HN 0.334 nan 8.150 nan 0.000 0.482 18 I N 1.033 121.529 120.570 -0.124 0.000 2.815 18 I HA -0.062 4.101 4.170 -0.011 0.000 0.291 18 I C 0.106 176.177 176.117 -0.077 0.000 1.209 18 I CA 0.133 61.389 61.300 -0.074 0.000 1.431 18 I CB 0.417 38.375 38.000 -0.070 0.000 1.351 18 I HN 0.149 nan 8.210 nan 0.000 0.585 19 D N 6.279 126.678 120.400 -0.002 0.000 2.380 19 D HA 0.196 4.829 4.640 -0.011 0.000 0.230 19 D C 1.013 177.355 176.300 0.069 0.000 1.154 19 D CA -0.401 53.598 54.000 -0.002 0.000 0.859 19 D CB 0.669 41.469 40.800 0.000 0.000 1.045 19 D HN 0.419 nan 8.370 nan 0.000 0.495 20 I N 1.468 122.024 120.570 -0.024 0.000 2.493 20 I HA -0.122 4.041 4.170 -0.011 0.000 0.254 20 I C 1.928 178.129 176.117 0.140 0.000 1.160 20 I CA 0.792 62.108 61.300 0.027 0.000 1.445 20 I CB -0.493 37.393 38.000 -0.190 0.000 1.086 20 I HN 0.298 nan 8.210 nan 0.000 0.433 21 S N 1.607 117.339 115.700 0.053 0.000 2.440 21 S HA -0.188 4.275 4.470 -0.011 0.000 0.238 21 S C 1.935 176.549 174.600 0.023 0.000 1.010 21 S CA 1.081 59.301 58.200 0.033 0.000 0.972 21 S CB -0.592 62.608 63.200 -0.000 0.000 0.774 21 S HN 0.567 nan 8.310 nan 0.000 0.501 22 K N -0.363 120.041 120.400 0.007 0.000 2.280 22 K HA -0.048 4.265 4.320 -0.011 0.000 0.202 22 K C 0.485 176.908 176.600 -0.295 0.000 1.047 22 K CA 1.284 57.469 56.287 -0.170 0.000 0.942 22 K CB -0.215 32.108 32.500 -0.293 0.000 0.739 22 K HN 0.620 nan 8.250 nan 0.000 0.457 23 Y N 0.736 121.063 120.300 0.044 0.000 2.555 23 Y HA 0.047 4.591 4.550 -0.010 0.000 0.259 23 Y C 1.604 177.524 175.900 0.033 0.000 1.179 23 Y CA -0.404 57.730 58.100 0.056 0.000 1.230 23 Y CB 0.133 38.689 38.460 0.159 0.000 1.146 23 Y HN 0.147 nan 8.280 nan 0.000 0.526 24 E N -0.389 119.874 120.200 0.104 0.000 2.160 24 E HA -0.218 4.125 4.350 -0.011 0.000 0.195 24 E C 0.369 176.996 176.600 0.045 0.000 0.991 24 E CA 1.730 58.170 56.400 0.067 0.000 0.810 24 E CB -0.167 29.552 29.700 0.031 0.000 0.742 24 E HN 0.316 nan 8.360 nan 0.000 0.466 25 D N 0.875 121.291 120.400 0.026 0.000 2.336 25 D HA 0.093 4.726 4.640 -0.011 0.000 0.229 25 D C -0.293 176.013 176.300 0.010 0.000 1.061 25 D CA 0.253 54.258 54.000 0.010 0.000 0.875 25 D CB 0.706 41.502 40.800 -0.007 0.000 0.904 25 D HN 0.009 nan 8.370 nan 0.000 0.525 26 V N 2.184 122.121 119.914 0.038 0.000 2.656 26 V HA 0.201 4.315 4.120 -0.011 0.000 0.307 26 V C 0.774 176.881 176.094 0.022 0.000 1.051 26 V CA -0.837 61.475 62.300 0.021 0.000 0.893 26 V CB 2.163 34.024 31.823 0.064 0.000 0.999 26 V HN 0.145 nan 8.190 nan 0.000 0.426 27 N N 3.067 121.749 118.700 -0.031 0.000 2.184 27 N HA 0.130 4.864 4.740 -0.011 0.000 0.206 27 N C -0.395 175.077 175.510 -0.064 0.000 1.151 27 N CA -0.277 52.759 53.050 -0.024 0.000 0.878 27 N CB 1.366 39.845 38.487 -0.014 0.000 1.014 27 N HN 0.447 nan 8.380 nan 0.000 0.512 28 L N 2.204 123.346 121.223 -0.135 0.000 2.342 28 L HA 0.522 4.856 4.340 -0.011 0.000 0.276 28 L C -1.382 175.357 176.870 -0.219 0.000 0.997 28 L CA -0.792 53.924 54.840 -0.206 0.000 0.838 28 L CB 1.324 43.133 42.059 -0.417 0.000 1.224 28 L HN -0.046 nan 8.230 nan 0.000 0.416 29 I N 3.877 124.314 120.570 -0.221 0.000 2.404 29 I HA 0.399 4.562 4.170 -0.011 0.000 0.293 29 I C 0.052 176.035 176.117 -0.222 0.000 0.992 29 I CA -0.426 60.666 61.300 -0.346 0.000 1.149 29 I CB 1.702 39.260 38.000 -0.737 0.000 1.315 29 I HN 0.642 nan 8.210 nan 0.000 0.446 30 E N 6.091 126.194 120.200 -0.161 0.000 2.092 30 E HA 0.123 4.467 4.350 -0.011 0.000 0.271 30 E C -1.392 175.221 176.600 0.022 0.000 0.919 30 E CA -0.682 55.715 56.400 -0.005 0.000 0.760 30 E CB 1.048 30.803 29.700 0.092 0.000 1.106 30 E HN 0.490 nan 8.360 nan 0.000 0.408 31 W N 6.829 128.027 121.300 -0.170 0.000 2.481 31 W HA 0.203 4.855 4.660 -0.012 0.000 0.320 31 W C -0.581 175.861 176.519 -0.127 0.000 1.209 31 W CA -1.244 55.996 57.345 -0.175 0.000 1.400 31 W CB 0.529 29.892 29.460 -0.162 0.000 1.361 31 W HN 0.436 nan 8.180 nan 0.000 0.456 32 R N 5.750 126.286 120.500 0.059 0.000 2.893 32 R HA 0.189 4.522 4.340 -0.011 0.000 0.243 32 R C 1.095 177.296 176.300 -0.164 0.000 1.481 32 R CA 0.344 56.424 56.100 -0.033 0.000 1.250 32 R CB -0.047 30.388 30.300 0.225 0.000 1.213 32 R HN 0.670 nan 8.270 nan 0.000 0.609 33 A N 2.368 124.723 122.820 -0.775 0.000 2.121 33 A HA -0.139 4.174 4.320 -0.011 0.000 0.218 33 A C 1.491 178.927 177.584 -0.245 0.000 1.154 33 A CA 1.114 52.660 52.037 -0.819 0.000 0.679 33 A CB -0.088 18.101 19.000 -1.351 0.000 0.795 33 A HN 0.644 nan 8.150 nan 0.000 0.458 34 D N -1.019 119.270 120.400 -0.185 0.000 2.350 34 D HA -0.148 4.485 4.640 -0.011 0.000 0.216 34 D C 1.002 177.221 176.300 -0.135 0.000 0.968 34 D CA 0.529 54.444 54.000 -0.141 0.000 0.894 34 D CB -0.426 40.255 40.800 -0.198 0.000 0.909 34 D HN 0.467 nan 8.370 nan 0.000 0.520 35 F N 0.702 120.632 119.950 -0.032 0.000 2.748 35 F HA 0.222 4.742 4.527 -0.012 0.000 0.299 35 F C 1.166 177.005 175.800 0.065 0.000 1.154 35 F CA 0.222 58.236 58.000 0.024 0.000 1.446 35 F CB 0.078 39.106 39.000 0.047 0.000 1.112 35 F HN -0.166 nan 8.300 nan 0.000 0.584 36 L N 0.060 121.405 121.223 0.204 0.000 2.334 36 L HA 0.419 4.752 4.340 -0.011 0.000 0.272 36 L C -2.182 174.758 176.870 0.117 0.000 1.020 36 L CA -2.282 52.674 54.840 0.193 0.000 0.812 36 L CB 0.949 43.159 42.059 0.250 0.000 1.264 36 L HN -0.299 nan 8.230 nan 0.000 0.439 37 P HA 0.036 nan 4.420 nan 0.000 0.269 37 P C -0.111 177.242 177.300 0.087 0.000 1.209 37 P CA -0.429 62.721 63.100 0.083 0.000 0.776 37 P CB 0.472 32.224 31.700 0.087 0.000 0.876 38 K N 2.081 122.519 120.400 0.063 0.000 2.152 38 K HA -0.210 4.104 4.320 -0.011 0.000 0.206 38 K C 0.872 177.522 176.600 0.085 0.000 1.048 38 K CA 1.940 58.267 56.287 0.068 0.000 0.933 38 K CB -0.615 31.915 32.500 0.051 0.000 0.721 38 K HN 0.396 nan 8.250 nan 0.000 0.447 39 D N 0.769 121.217 120.400 0.079 0.000 2.363 39 D HA -0.103 4.530 4.640 -0.011 0.000 0.226 39 D C 0.724 177.085 176.300 0.102 0.000 1.020 39 D CA 0.617 54.665 54.000 0.079 0.000 0.892 39 D CB 0.171 41.007 40.800 0.060 0.000 0.900 39 D HN 0.574 nan 8.370 nan 0.000 0.531 40 E N -0.489 119.792 120.200 0.134 0.000 2.511 40 E HA 0.229 4.573 4.350 -0.011 0.000 0.209 40 E C 1.897 178.644 176.600 0.246 0.000 0.986 40 E CA -0.265 56.240 56.400 0.174 0.000 0.974 40 E CB 0.536 30.347 29.700 0.186 0.000 1.030 40 E HN 0.205 nan 8.360 nan 0.000 0.490 41 I N 0.713 121.427 120.570 0.241 0.000 2.127 41 I HA -0.272 3.891 4.170 -0.011 0.000 0.241 41 I C 2.171 178.529 176.117 0.401 0.000 1.075 41 I CA 1.105 62.604 61.300 0.331 0.000 1.334 41 I CB -0.191 37.938 38.000 0.214 0.000 1.040 41 I HN -0.001 nan 8.210 nan 0.000 0.405 42 V N 0.984 121.062 119.914 0.274 0.000 2.427 42 V HA -0.240 3.873 4.120 -0.011 0.000 0.248 42 V C 2.672 178.918 176.094 0.254 0.000 1.051 42 V CA 1.784 64.243 62.300 0.265 0.000 1.048 42 V CB -1.013 30.931 31.823 0.202 0.000 0.666 42 V HN 0.492 nan 8.190 nan 0.000 0.456 43 A N -0.301 122.649 122.820 0.216 0.000 1.972 43 A HA -0.131 4.183 4.320 -0.011 0.000 0.219 43 A C 2.302 180.054 177.584 0.279 0.000 1.169 43 A CA 1.928 54.071 52.037 0.177 0.000 0.635 43 A CB -0.468 18.586 19.000 0.089 0.000 0.810 43 A HN 0.369 nan 8.150 nan 0.000 0.446 44 V N -0.577 119.544 119.914 0.345 0.000 2.951 44 V HA -0.063 4.051 4.120 -0.011 0.000 0.255 44 V C 2.881 179.016 176.094 0.068 0.000 1.088 44 V CA 1.108 63.614 62.300 0.342 0.000 1.109 44 V CB -0.755 31.289 31.823 0.369 0.000 0.724 44 V HN 0.597 nan 8.190 nan 0.000 0.471 45 A N 1.127 123.999 122.820 0.086 0.000 1.892 45 A HA -0.170 4.143 4.320 -0.011 0.000 0.218 45 A C 0.476 177.905 177.584 -0.259 0.000 1.188 45 A CA 2.242 54.143 52.037 -0.228 0.000 0.631 45 A CB -1.897 16.860 19.000 -0.406 0.000 0.822 45 A HN 0.531 nan 8.150 nan 0.000 0.447 46 P HA -0.149 nan 4.420 nan 0.000 0.216 46 P C 1.695 179.021 177.300 0.044 0.000 1.150 46 P CA 2.000 65.171 63.100 0.118 0.000 0.837 46 P CB -0.166 31.674 31.700 0.234 0.000 0.786 47 A N -0.512 122.279 122.820 -0.048 0.000 1.902 47 A HA -0.164 4.149 4.320 -0.011 0.000 0.217 47 A C 2.141 179.568 177.584 -0.262 0.000 1.181 47 A CA 1.413 53.337 52.037 -0.189 0.000 0.623 47 A CB -1.404 17.378 19.000 -0.363 0.000 0.818 47 A HN 0.030 nan 8.150 nan 0.000 0.443 48 I N -1.347 118.987 120.570 -0.394 0.000 2.163 48 I HA -0.168 3.996 4.170 -0.011 0.000 0.240 48 I C 2.313 178.235 176.117 -0.324 0.000 1.081 48 I CA 1.378 62.374 61.300 -0.507 0.000 1.353 48 I CB -1.702 35.571 38.000 -1.212 0.000 1.054 48 I HN 0.316 nan 8.210 nan 0.000 0.407 49 F N 1.117 120.961 119.950 -0.177 0.000 2.234 49 F HA -0.143 4.379 4.527 -0.008 0.000 0.299 49 F C 2.635 178.435 175.800 -0.000 0.000 1.087 49 F CA 1.159 59.148 58.000 -0.019 0.000 1.340 49 F CB -0.362 38.671 39.000 0.056 0.000 1.031 49 F HN 0.143 nan 8.300 nan 0.000 0.500 50 E N 1.118 121.377 120.200 0.098 0.000 2.072 50 E HA -0.205 4.139 4.350 -0.011 0.000 0.190 50 E C 2.142 178.691 176.600 -0.085 0.000 0.982 50 E CA 1.034 57.450 56.400 0.028 0.000 0.803 50 E CB -0.111 29.595 29.700 0.010 0.000 0.755 50 E HN 0.353 nan 8.360 nan 0.000 0.453 51 K N -0.714 119.557 120.400 -0.216 0.000 2.057 51 K HA -0.100 4.213 4.320 -0.011 0.000 0.207 51 K C 1.254 177.526 176.600 -0.546 0.000 1.049 51 K CA 1.242 57.252 56.287 -0.461 0.000 0.931 51 K CB -0.131 31.924 32.500 -0.741 0.000 0.714 51 K HN 0.020 nan 8.250 nan 0.000 0.440 52 F N 0.115 119.953 119.950 -0.187 0.000 2.668 52 F HA 0.330 4.850 4.527 -0.012 0.000 0.297 52 F C 1.413 177.159 175.800 -0.090 0.000 1.124 52 F CA -0.164 57.728 58.000 -0.180 0.000 1.353 52 F CB 0.168 38.997 39.000 -0.285 0.000 0.992 52 F HN 0.039 nan 8.300 nan 0.000 0.524 53 A N 0.397 123.256 122.820 0.064 0.000 1.986 53 A HA -0.139 4.174 4.320 -0.011 0.000 0.220 53 A C 2.545 180.172 177.584 0.073 0.000 1.171 53 A CA 1.838 53.926 52.037 0.086 0.000 0.640 53 A CB -1.191 17.845 19.000 0.059 0.000 0.811 53 A HN 0.452 nan 8.150 nan 0.000 0.451 54 G N -0.997 107.834 108.800 0.051 0.000 2.679 54 G HA2 0.098 4.051 3.960 -0.011 0.000 0.212 54 G HA3 0.098 4.051 3.960 -0.011 0.000 0.212 54 G C 0.694 175.633 174.900 0.065 0.000 1.137 54 G CA 0.288 45.418 45.100 0.050 0.000 0.787 54 G HN 0.525 nan 8.290 nan 0.000 0.534 55 K N 0.314 120.766 120.400 0.087 0.000 2.352 55 K HA 0.414 4.727 4.320 -0.011 0.000 0.240 55 K C -0.761 175.880 176.600 0.069 0.000 1.017 55 K CA -0.743 55.586 56.287 0.069 0.000 0.851 55 K CB 1.898 34.437 32.500 0.065 0.000 1.261 55 K HN 0.070 nan 8.250 nan 0.000 0.451 56 E N 1.127 121.365 120.200 0.063 0.000 2.331 56 E HA 0.305 4.649 4.350 -0.011 0.000 0.272 56 E C -0.456 176.200 176.600 0.093 0.000 1.036 56 E CA -0.251 56.215 56.400 0.110 0.000 0.864 56 E CB 0.952 30.772 29.700 0.200 0.000 1.035 56 E HN 0.292 nan 8.360 nan 0.000 0.408 57 I N 3.598 124.253 120.570 0.141 0.000 2.436 57 I HA 0.325 4.488 4.170 -0.011 0.000 0.289 57 I C -0.390 175.899 176.117 0.287 0.000 1.010 57 I CA -0.677 60.683 61.300 0.100 0.000 1.098 57 I CB 1.395 39.382 38.000 -0.022 0.000 1.266 57 I HN 0.305 nan 8.210 nan 0.000 0.434 58 I N 5.627 126.362 120.570 0.275 0.000 2.331 58 I HA 0.242 4.406 4.170 -0.011 0.000 0.292 58 I C -0.593 175.737 176.117 0.357 0.000 0.998 58 I CA -0.504 61.030 61.300 0.389 0.000 1.267 58 I CB 1.197 39.400 38.000 0.339 0.000 1.386 58 I HN 0.402 nan 8.210 nan 0.000 0.476 59 F N 5.927 126.040 119.950 0.270 0.000 2.404 59 F HA 0.404 4.925 4.527 -0.009 0.000 0.358 59 F C -0.154 175.698 175.800 0.087 0.000 1.120 59 F CA -0.043 58.065 58.000 0.180 0.000 1.144 59 F CB 0.816 39.944 39.000 0.214 0.000 1.133 59 F HN 0.310 nan 8.300 nan 0.000 0.495 60 T N 8.119 122.302 114.554 -0.619 0.000 2.847 60 T HA 0.326 4.669 4.350 -0.011 0.000 0.291 60 T C -1.059 173.228 174.700 -0.689 0.000 0.998 60 T CA -0.426 61.412 62.100 -0.435 0.000 0.967 60 T CB 1.025 69.828 68.868 -0.109 0.000 0.954 60 T HN 0.446 nan 8.240 nan 0.000 0.441 61 L N 4.290 125.195 121.223 -0.531 0.000 2.353 61 L HA 0.524 4.857 4.340 -0.011 0.000 0.269 61 L C 0.120 176.966 176.870 -0.040 0.000 1.085 61 L CA -0.693 53.952 54.840 -0.325 0.000 0.938 61 L CB 0.151 42.091 42.059 -0.198 0.000 1.312 61 L HN 0.377 nan 8.230 nan 0.000 0.429 62 R N 2.284 122.721 120.500 -0.105 0.000 2.248 62 R HA 0.440 4.773 4.340 -0.011 0.000 0.328 62 R C -0.081 176.158 176.300 -0.102 0.000 1.067 62 R CA 0.071 56.119 56.100 -0.087 0.000 0.924 62 R CB 0.238 30.466 30.300 -0.121 0.000 1.013 62 R HN 0.706 nan 8.270 nan 0.000 0.454 63 T N 0.051 114.557 114.554 -0.080 0.000 2.927 63 T HA 0.151 4.495 4.350 -0.011 0.000 0.281 63 T C 1.137 175.765 174.700 -0.120 0.000 0.998 63 T CA -0.498 61.554 62.100 -0.080 0.000 1.019 63 T CB 1.498 70.351 68.868 -0.026 0.000 1.061 63 T HN 0.281 nan 8.240 nan 0.000 0.518 64 V N 1.413 121.256 119.914 -0.117 0.000 2.324 64 V HA -0.222 3.891 4.120 -0.011 0.000 0.250 64 V C 2.560 178.567 176.094 -0.146 0.000 1.060 64 V CA 2.183 64.398 62.300 -0.141 0.000 1.042 64 V CB -0.950 30.802 31.823 -0.118 0.000 0.650 64 V HN 0.974 nan 8.190 nan 0.000 0.450 65 Q N -0.773 118.950 119.800 -0.127 0.000 2.364 65 Q HA -0.109 4.225 4.340 -0.011 0.000 0.207 65 Q C 1.570 177.526 176.000 -0.073 0.000 0.970 65 Q CA 1.252 56.987 55.803 -0.112 0.000 0.888 65 Q CB -0.016 28.642 28.738 -0.133 0.000 0.951 65 Q HN 0.661 nan 8.270 nan 0.000 0.469 66 E N -0.958 119.193 120.200 -0.081 0.000 2.501 66 E HA 0.127 4.470 4.350 -0.011 0.000 0.200 66 E C 0.587 177.171 176.600 -0.027 0.000 1.016 66 E CA 0.387 56.780 56.400 -0.012 0.000 0.921 66 E CB 1.253 30.930 29.700 -0.038 0.000 1.034 66 E HN 0.425 nan 8.360 nan 0.000 0.468 67 G N 1.127 109.820 108.800 -0.179 0.000 2.141 67 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.231 67 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.231 67 G C 0.563 175.290 174.900 -0.288 0.000 0.984 67 G CA -0.119 44.744 45.100 -0.396 0.000 0.660 67 G HN 0.473 nan 8.290 nan 0.000 0.525 68 G N -0.711 107.948 108.800 -0.235 0.000 2.537 68 G HA2 0.521 4.474 3.960 -0.011 0.000 0.297 68 G HA3 0.521 4.474 3.960 -0.011 0.000 0.297 68 G C 0.380 175.110 174.900 -0.283 0.000 1.310 68 G CA -0.082 44.872 45.100 -0.244 0.000 1.027 68 G HN 0.269 nan 8.290 nan 0.000 0.505 69 N N -1.312 117.171 118.700 -0.361 0.000 2.214 69 N HA 0.300 5.033 4.740 -0.011 0.000 0.214 69 N C -0.288 175.077 175.510 -0.242 0.000 1.132 69 N CA -0.086 52.737 53.050 -0.378 0.000 0.856 69 N CB 0.768 38.847 38.487 -0.680 0.000 1.020 69 N HN 0.310 nan 8.380 nan 0.000 0.509 70 I N -0.243 120.221 120.570 -0.176 0.000 2.730 70 I HA 0.324 4.487 4.170 -0.011 0.000 0.298 70 I C -1.066 175.006 176.117 -0.075 0.000 1.089 70 I CA -0.543 60.695 61.300 -0.103 0.000 1.041 70 I CB 2.139 40.095 38.000 -0.074 0.000 1.235 70 I HN -0.167 nan 8.210 nan 0.000 0.423 71 T N 7.439 121.965 114.554 -0.048 0.000 2.788 71 T HA 0.603 4.947 4.350 -0.011 0.000 0.296 71 T C -0.632 174.065 174.700 -0.005 0.000 1.009 71 T CA -0.310 61.770 62.100 -0.033 0.000 0.949 71 T CB 0.432 69.278 68.868 -0.036 0.000 0.946 71 T HN 0.271 nan 8.240 nan 0.000 0.453 72 L N 2.455 123.684 121.223 0.011 0.000 2.409 72 L HA 0.567 4.901 4.340 -0.011 0.000 0.262 72 L C 0.641 177.540 176.870 0.048 0.000 0.992 72 L CA -1.178 53.680 54.840 0.030 0.000 0.817 72 L CB 2.337 44.423 42.059 0.045 0.000 1.350 72 L HN 0.651 nan 8.230 nan 0.000 0.411 73 S N 0.205 115.934 115.700 0.049 0.000 2.584 73 S HA 0.098 4.561 4.470 -0.011 0.000 0.270 73 S C 1.020 175.661 174.600 0.068 0.000 1.346 73 S CA -0.310 57.930 58.200 0.066 0.000 1.018 73 S CB 1.336 64.568 63.200 0.053 0.000 0.899 73 S HN 0.619 nan 8.310 nan 0.000 0.542 74 S N 1.173 116.947 115.700 0.123 0.000 2.400 74 S HA -0.170 4.293 4.470 -0.011 0.000 0.232 74 S C 1.898 176.571 174.600 0.121 0.000 1.025 74 S CA 1.518 59.790 58.200 0.120 0.000 0.993 74 S CB -0.579 62.786 63.200 0.276 0.000 0.808 74 S HN 0.809 nan 8.310 nan 0.000 0.478 75 Q N 1.508 121.369 119.800 0.101 0.000 2.050 75 Q HA -0.097 4.236 4.340 -0.011 0.000 0.202 75 Q C 1.901 177.943 176.000 0.071 0.000 0.980 75 Q CA 1.697 57.551 55.803 0.084 0.000 0.840 75 Q CB -0.353 28.423 28.738 0.063 0.000 0.898 75 Q HN 0.624 nan 8.270 nan 0.000 0.424 76 E N -1.211 119.027 120.200 0.064 0.000 2.085 76 E HA -0.231 4.112 4.350 -0.011 0.000 0.194 76 E C 1.760 178.399 176.600 0.064 0.000 0.994 76 E CA 1.188 57.622 56.400 0.056 0.000 0.801 76 E CB -0.330 29.401 29.700 0.052 0.000 0.743 76 E HN 0.425 nan 8.360 nan 0.000 0.453 77 Y N 1.050 121.285 120.300 -0.110 0.000 2.070 77 Y HA -0.261 4.283 4.550 -0.010 0.000 0.280 77 Y C 2.304 178.158 175.900 -0.077 0.000 1.148 77 Y CA 1.547 59.538 58.100 -0.182 0.000 1.125 77 Y CB -0.630 37.517 38.460 -0.521 0.000 0.975 77 Y HN -0.098 nan 8.280 nan 0.000 0.492 78 V N 0.442 120.350 119.914 -0.009 0.000 2.427 78 V HA -0.220 3.893 4.120 -0.011 0.000 0.248 78 V C 1.761 177.824 176.094 -0.052 0.000 1.051 78 V CA 2.563 64.835 62.300 -0.047 0.000 1.048 78 V CB -0.604 31.285 31.823 0.110 0.000 0.666 78 V HN 0.478 nan 8.190 nan 0.000 0.456 79 D N 0.190 120.585 120.400 -0.010 0.000 2.117 79 D HA -0.146 4.488 4.640 -0.011 0.000 0.197 79 D C 2.008 178.294 176.300 -0.024 0.000 0.987 79 D CA 1.953 55.950 54.000 -0.005 0.000 0.829 79 D CB -0.237 40.572 40.800 0.015 0.000 0.961 79 D HN 0.511 nan 8.370 nan 0.000 0.460 80 I N 0.551 121.104 120.570 -0.028 0.000 2.179 80 I HA -0.219 3.944 4.170 -0.011 0.000 0.242 80 I C 2.408 178.469 176.117 -0.094 0.000 1.088 80 I CA 0.664 61.951 61.300 -0.021 0.000 1.357 80 I CB -0.134 37.885 38.000 0.033 0.000 1.051 80 I HN -0.045 nan 8.210 nan 0.000 0.409 81 I N 0.664 121.160 120.570 -0.124 0.000 2.151 81 I HA -0.345 3.818 4.170 -0.011 0.000 0.243 81 I C 2.517 178.537 176.117 -0.161 0.000 1.080 81 I CA 1.641 62.838 61.300 -0.171 0.000 1.339 81 I CB -0.374 37.506 38.000 -0.199 0.000 1.039 81 I HN 0.192 nan 8.210 nan 0.000 0.409 82 K N 0.131 120.479 120.400 -0.088 0.000 2.155 82 K HA -0.207 4.106 4.320 -0.011 0.000 0.203 82 K C 2.037 178.626 176.600 -0.017 0.000 1.052 82 K CA 1.180 57.462 56.287 -0.008 0.000 0.948 82 K CB -0.126 32.389 32.500 0.025 0.000 0.728 82 K HN 0.357 nan 8.250 nan 0.000 0.448 83 E N 0.994 121.170 120.200 -0.039 0.000 2.047 83 E HA -0.173 4.171 4.350 -0.011 0.000 0.191 83 E C 1.961 178.544 176.600 -0.029 0.000 0.987 83 E CA 0.797 57.182 56.400 -0.025 0.000 0.799 83 E CB 0.179 29.878 29.700 -0.001 0.000 0.752 83 E HN 0.083 nan 8.360 nan 0.000 0.449 84 I N 1.800 122.314 120.570 -0.093 0.000 2.226 84 I HA -0.244 3.920 4.170 -0.011 0.000 0.245 84 I C 2.358 178.443 176.117 -0.054 0.000 1.100 84 I CA 1.346 62.597 61.300 -0.080 0.000 1.374 84 I CB -1.466 36.190 38.000 -0.573 0.000 1.057 84 I HN 0.260 nan 8.210 nan 0.000 0.413 85 N N 1.503 120.153 118.700 -0.083 0.000 2.084 85 N HA -0.154 4.580 4.740 -0.011 0.000 0.190 85 N C 1.869 177.361 175.510 -0.030 0.000 1.030 85 N CA 1.999 55.056 53.050 0.013 0.000 0.849 85 N CB -0.134 38.458 38.487 0.174 0.000 1.012 85 N HN 0.283 nan 8.380 nan 0.000 0.423 86 A N 0.089 122.884 122.820 -0.041 0.000 1.940 86 A HA -0.076 4.238 4.320 -0.011 0.000 0.219 86 A C 2.252 179.734 177.584 -0.171 0.000 1.176 86 A CA 1.375 53.362 52.037 -0.083 0.000 0.631 86 A CB -0.655 18.307 19.000 -0.063 0.000 0.814 86 A HN 0.451 nan 8.150 nan 0.000 0.446 87 I N -3.339 117.077 120.570 -0.256 0.000 2.494 87 I HA -0.070 4.093 4.170 -0.011 0.000 0.250 87 I C 1.870 177.538 176.117 -0.748 0.000 1.112 87 I CA 0.954 61.928 61.300 -0.544 0.000 1.438 87 I CB -0.058 37.486 38.000 -0.760 0.000 1.111 87 I HN 0.341 nan 8.210 nan 0.000 0.431 88 Y N -0.252 119.852 120.300 -0.327 0.000 2.462 88 Y HA 0.233 4.779 4.550 -0.007 0.000 0.253 88 Y C 0.435 176.037 175.900 -0.496 0.000 1.095 88 Y CA -0.552 57.166 58.100 -0.637 0.000 1.283 88 Y CB 0.051 37.710 38.460 -1.335 0.000 1.138 88 Y HN 0.057 nan 8.280 nan 0.000 0.522 89 N N 0.854 119.468 118.700 -0.143 0.000 2.696 89 N HA -0.126 4.608 4.740 -0.011 0.000 0.256 89 N C -2.854 172.714 175.510 0.097 0.000 1.031 89 N CA 0.505 53.538 53.050 -0.028 0.000 0.730 89 N CB -0.863 37.596 38.487 -0.047 0.000 0.894 89 N HN 0.247 nan 8.380 nan 0.000 0.544 90 P HA 0.033 nan 4.420 nan 0.000 0.267 90 P C 0.692 178.124 177.300 0.221 0.000 1.200 90 P CA 0.045 63.416 63.100 0.450 0.000 0.772 90 P CB 0.913 32.939 31.700 0.543 0.000 0.855 91 D N 0.739 121.220 120.400 0.135 0.000 2.144 91 D HA -0.118 4.515 4.640 -0.011 0.000 0.199 91 D C 0.146 176.134 176.300 -0.520 0.000 0.984 91 D CA 1.954 55.812 54.000 -0.236 0.000 0.834 91 D CB 0.021 40.625 40.800 -0.328 0.000 0.955 91 D HN 0.480 nan 8.370 nan 0.000 0.465 92 Y N -1.000 119.476 120.300 0.294 0.000 2.581 92 Y HA 0.512 5.056 4.550 -0.010 0.000 0.345 92 Y C -0.224 175.864 175.900 0.313 0.000 1.036 92 Y CA -0.922 57.355 58.100 0.295 0.000 1.042 92 Y CB 1.912 40.574 38.460 0.337 0.000 1.289 92 Y HN -0.322 nan 8.280 nan 0.000 0.471 93 I N 1.830 122.664 120.570 0.440 0.000 2.447 93 I HA 0.191 4.354 4.170 -0.011 0.000 0.287 93 I C -0.915 175.389 176.117 0.313 0.000 1.023 93 I CA -0.719 60.797 61.300 0.360 0.000 1.083 93 I CB 1.618 39.760 38.000 0.237 0.000 1.245 93 I HN 0.616 nan 8.210 nan 0.000 0.434 94 D N 6.106 126.678 120.400 0.287 0.000 2.351 94 D HA 0.167 4.800 4.640 -0.011 0.000 0.251 94 D C -1.508 174.978 176.300 0.310 0.000 1.137 94 D CA 0.251 54.406 54.000 0.258 0.000 0.879 94 D CB 1.158 42.076 40.800 0.197 0.000 1.181 94 D HN 0.267 nan 8.370 nan 0.000 0.448 95 F N 2.609 122.683 119.950 0.207 0.000 2.539 95 F HA 0.215 4.735 4.527 -0.011 0.000 0.328 95 F C -0.244 175.738 175.800 0.304 0.000 1.148 95 F CA -0.827 57.355 58.000 0.302 0.000 0.940 95 F CB 1.483 40.643 39.000 0.267 0.000 1.194 95 F HN 0.230 nan 8.300 nan 0.000 0.438 96 E N 6.417 126.543 120.200 -0.123 0.000 1.791 96 E HA -0.064 4.280 4.350 -0.011 0.000 0.263 96 E C 0.186 176.734 176.600 -0.086 0.000 1.213 96 E CA 0.027 56.398 56.400 -0.047 0.000 0.991 96 E CB 0.220 29.855 29.700 -0.107 0.000 1.068 96 E HN 0.774 nan 8.360 nan 0.000 0.417 97 Y N 3.216 123.511 120.300 -0.008 0.000 2.128 97 Y HA -0.290 4.253 4.550 -0.012 0.000 0.284 97 Y C 1.031 176.756 175.900 -0.291 0.000 1.154 97 Y CA 1.760 59.793 58.100 -0.112 0.000 1.149 97 Y CB 0.023 38.183 38.460 -0.500 0.000 0.976 97 Y HN 0.434 nan 8.280 nan 0.000 0.505 98 F N -0.840 119.037 119.950 -0.122 0.000 2.149 98 F HA -0.101 4.419 4.527 -0.010 0.000 0.294 98 F C 2.535 178.197 175.800 -0.229 0.000 1.095 98 F CA 1.737 59.593 58.000 -0.240 0.000 1.276 98 F CB -1.196 37.714 39.000 -0.150 0.000 1.023 98 F HN -0.145 nan 8.300 nan 0.000 0.480 99 T N -1.702 112.806 114.554 -0.077 0.000 2.746 99 T HA -0.159 4.184 4.350 -0.011 0.000 0.267 99 T C 1.030 175.386 174.700 -0.573 0.000 1.039 99 T CA 1.417 63.299 62.100 -0.363 0.000 1.142 99 T CB -0.310 68.234 68.868 -0.541 0.000 0.866 99 T HN 0.257 nan 8.240 nan 0.000 0.444 100 H N 0.191 119.110 119.070 -0.253 0.000 2.472 100 H HA 0.362 4.911 4.556 -0.011 0.000 0.287 100 H C 1.420 176.793 175.328 0.075 0.000 1.112 100 H CA -0.229 55.699 56.048 -0.201 0.000 1.021 100 H CB 0.250 29.699 29.762 -0.522 0.000 1.635 100 H HN 0.282 nan 8.280 nan 0.000 0.559 101 K N 1.105 121.517 120.400 0.020 0.000 2.152 101 K HA -0.142 4.171 4.320 -0.011 0.000 0.206 101 K C 2.076 178.751 176.600 0.125 0.000 1.048 101 K CA 1.377 57.646 56.287 -0.031 0.000 0.933 101 K CB 0.352 32.672 32.500 -0.300 0.000 0.721 101 K HN 0.239 nan 8.250 nan 0.000 0.447 102 S N -0.188 115.585 115.700 0.120 0.000 2.442 102 S HA -0.112 4.351 4.470 -0.011 0.000 0.236 102 S C 1.632 176.334 174.600 0.170 0.000 1.007 102 S CA 1.119 59.391 58.200 0.121 0.000 0.965 102 S CB -0.267 62.988 63.200 0.092 0.000 0.773 102 S HN 0.231 nan 8.310 nan 0.000 0.504 103 V N -2.816 117.263 119.914 0.276 0.000 3.427 103 V HA 0.479 4.592 4.120 -0.011 0.000 0.305 103 V C 1.316 177.573 176.094 0.271 0.000 1.412 103 V CA -0.304 62.157 62.300 0.269 0.000 1.086 103 V CB -1.057 30.942 31.823 0.293 0.000 0.964 103 V HN 0.286 nan 8.190 nan 0.000 0.439 104 F N 2.161 122.192 119.950 0.134 0.000 2.216 104 F HA -0.041 4.480 4.527 -0.010 0.000 0.300 104 F C 2.298 178.008 175.800 -0.150 0.000 1.085 104 F CA 1.832 59.730 58.000 -0.171 0.000 1.326 104 F CB -0.055 38.890 39.000 -0.091 0.000 1.027 104 F HN 0.192 nan 8.300 nan 0.000 0.497 105 Q N 1.023 120.745 119.800 -0.130 0.000 2.234 105 Q HA -0.144 4.189 4.340 -0.011 0.000 0.206 105 Q C 0.882 176.750 176.000 -0.221 0.000 0.980 105 Q CA 1.056 56.747 55.803 -0.188 0.000 0.869 105 Q CB -0.572 28.145 28.738 -0.036 0.000 0.912 105 Q HN 0.579 nan 8.270 nan 0.000 0.436 109 D N 0.799 121.183 120.400 -0.028 0.000 2.363 109 D HA 0.079 4.712 4.640 -0.011 0.000 0.226 109 D C 0.230 176.500 176.300 -0.051 0.000 1.020 109 D CA 0.611 54.580 54.000 -0.051 0.000 0.892 109 D CB 0.097 40.827 40.800 -0.117 0.000 0.900 109 D HN 0.035 nan 8.370 nan 0.000 0.531 110 F N 1.710 121.596 119.950 -0.106 0.000 2.467 110 F HA 0.176 4.697 4.527 -0.010 0.000 0.362 110 F C -0.986 174.801 175.800 -0.022 0.000 1.090 110 F CA -1.957 56.011 58.000 -0.053 0.000 1.202 110 F CB 0.986 39.961 39.000 -0.041 0.000 1.113 110 F HN -0.133 nan 8.300 nan 0.000 0.541 111 P HA 0.027 nan 4.420 nan 0.000 0.261 111 P C -0.132 177.248 177.300 0.133 0.000 1.268 111 P CA 0.452 63.602 63.100 0.084 0.000 0.833 111 P CB 0.207 31.924 31.700 0.028 0.000 1.231 112 N N 0.145 118.969 118.700 0.207 0.000 2.416 112 N HA 0.106 4.839 4.740 -0.011 0.000 0.267 112 N C -0.325 175.376 175.510 0.319 0.000 1.294 112 N CA -0.313 52.893 53.050 0.260 0.000 0.891 112 N CB -0.503 38.094 38.487 0.184 0.000 1.238 112 N HN 0.087 nan 8.380 nan 0.000 0.508 113 L N 0.750 122.112 121.223 0.233 0.000 2.350 113 L HA 0.452 4.785 4.340 -0.011 0.000 0.275 113 L C 0.289 177.233 176.870 0.123 0.000 1.099 113 L CA -0.700 54.260 54.840 0.201 0.000 0.808 113 L CB 1.212 43.373 42.059 0.170 0.000 1.149 113 L HN 0.018 nan 8.230 nan 0.000 0.442 114 I N 4.311 124.965 120.570 0.141 0.000 2.307 114 I HA 0.212 4.375 4.170 -0.011 0.000 0.287 114 I C -0.111 176.060 176.117 0.091 0.000 1.054 114 I CA -0.203 61.119 61.300 0.037 0.000 1.218 114 I CB 0.668 38.714 38.000 0.078 0.000 1.398 114 I HN 0.346 nan 8.210 nan 0.000 0.475 115 L N 6.503 127.728 121.223 0.004 0.000 2.361 115 L HA 0.276 4.609 4.340 -0.011 0.000 0.278 115 L C 0.510 177.377 176.870 -0.006 0.000 1.113 115 L CA 0.040 54.892 54.840 0.021 0.000 0.849 115 L CB 0.655 42.600 42.059 -0.189 0.000 1.155 115 L HN 0.669 nan 8.230 nan 0.000 0.452 116 S N 3.237 118.993 115.700 0.093 0.000 2.566 116 S HA 0.670 5.134 4.470 -0.011 0.000 0.298 116 S C -1.180 173.507 174.600 0.145 0.000 1.083 116 S CA -0.743 57.484 58.200 0.046 0.000 0.978 116 S CB 2.308 65.572 63.200 0.107 0.000 1.073 116 S HN 0.448 nan 8.310 nan 0.000 0.491 117 Y N 1.284 121.468 120.300 -0.194 0.000 2.401 117 Y HA 0.556 5.099 4.550 -0.011 0.000 0.330 117 Y C -1.852 173.829 175.900 -0.364 0.000 1.071 117 Y CA -0.696 57.356 58.100 -0.079 0.000 1.049 117 Y CB 1.314 39.825 38.460 0.085 0.000 1.239 117 Y HN 1.000 nan 8.280 nan 0.000 0.437 118 H N 3.904 122.604 119.070 -0.616 0.000 2.609 118 H HA 0.421 4.970 4.556 -0.011 0.000 0.344 118 H C -1.014 173.837 175.328 -0.795 0.000 1.040 118 H CA -0.929 54.720 56.048 -0.665 0.000 1.216 118 H CB 1.454 31.004 29.762 -0.353 0.000 1.529 118 H HN 0.503 nan 8.280 nan 0.000 0.519 119 N N 3.285 121.544 118.700 -0.735 0.000 2.483 119 N HA 0.104 4.837 4.740 -0.011 0.000 0.267 119 N C -0.606 174.690 175.510 -0.356 0.000 0.998 119 N CA -0.370 52.416 53.050 -0.440 0.000 0.918 119 N CB 0.491 38.749 38.487 -0.381 0.000 1.215 119 N HN 0.457 nan 8.380 nan 0.000 0.500 120 F N 1.003 120.881 119.950 -0.121 0.000 2.789 120 F HA 0.230 4.750 4.527 -0.011 0.000 0.300 120 F C 1.897 177.660 175.800 -0.061 0.000 1.132 120 F CA 0.135 58.087 58.000 -0.080 0.000 1.404 120 F CB 0.584 39.539 39.000 -0.074 0.000 1.114 120 F HN 0.410 nan 8.300 nan 0.000 0.584 121 E N 0.549 120.797 120.200 0.080 0.000 2.127 121 E HA 0.047 4.390 4.350 -0.011 0.000 0.191 121 E C 0.614 177.221 176.600 0.013 0.000 0.964 121 E CA 0.652 57.080 56.400 0.045 0.000 0.832 121 E CB 0.129 29.849 29.700 0.033 0.000 0.790 121 E HN 0.565 nan 8.360 nan 0.000 0.465 122 E N -1.001 119.194 120.200 -0.009 0.000 2.435 122 E HA 0.300 4.643 4.350 -0.011 0.000 0.277 122 E C -1.234 175.358 176.600 -0.012 0.000 1.106 122 E CA -0.646 55.751 56.400 -0.007 0.000 0.868 122 E CB 0.825 30.529 29.700 0.007 0.000 1.454 122 E HN -0.279 nan 8.360 nan 0.000 0.452 123 T N 3.141 117.700 114.554 0.008 0.000 2.832 123 T HA 0.377 4.720 4.350 -0.011 0.000 0.313 123 T C -2.370 172.371 174.700 0.068 0.000 1.035 123 T CA -1.110 61.012 62.100 0.037 0.000 0.950 123 T CB 0.659 69.543 68.868 0.027 0.000 0.984 123 T HN 0.251 nan 8.240 nan 0.000 0.486 124 P HA 0.244 nan 4.420 nan 0.000 0.272 124 P C 0.843 178.186 177.300 0.071 0.000 1.223 124 P CA -0.379 62.758 63.100 0.063 0.000 0.784 124 P CB 1.082 32.813 31.700 0.052 0.000 0.923 125 E N 1.404 121.630 120.200 0.042 0.000 2.265 125 E HA -0.129 4.215 4.350 -0.011 0.000 0.196 125 E C 0.916 177.534 176.600 0.029 0.000 0.996 125 E CA 0.994 57.421 56.400 0.045 0.000 0.832 125 E CB -0.348 29.366 29.700 0.023 0.000 0.756 125 E HN 0.544 nan 8.360 nan 0.000 0.491 126 N N 0.703 119.400 118.700 -0.005 0.000 2.320 126 N HA -0.003 4.730 4.740 -0.011 0.000 0.237 126 N C 0.618 176.098 175.510 -0.050 0.000 1.129 126 N CA -0.300 52.725 53.050 -0.041 0.000 0.854 126 N CB -0.215 38.226 38.487 -0.076 0.000 1.083 126 N HN -0.015 nan 8.380 nan 0.000 0.504 130 A N 0.709 123.493 122.820 -0.061 0.000 1.877 130 A HA -0.089 4.224 4.320 -0.011 0.000 0.216 130 A C 1.840 179.371 177.584 -0.088 0.000 1.186 130 A CA 1.466 53.471 52.037 -0.053 0.000 0.620 130 A CB -0.818 17.986 19.000 -0.328 0.000 0.822 130 A HN 0.182 nan 8.150 nan 0.000 0.443 131 F N 0.228 119.989 119.950 -0.316 0.000 2.091 131 F HA -0.205 4.316 4.527 -0.011 0.000 0.299 131 F C 3.051 178.420 175.800 -0.718 0.000 1.103 131 F CA 1.933 59.551 58.000 -0.636 0.000 1.228 131 F CB -0.381 37.845 39.000 -1.290 0.000 0.984 131 F HN 0.268 nan 8.300 nan 0.000 0.477 132 S N -0.633 114.872 115.700 -0.326 0.000 2.356 132 S HA -0.183 4.281 4.470 -0.011 0.000 0.223 132 S C 1.145 175.733 174.600 -0.020 0.000 1.032 132 S CA 0.697 58.892 58.200 -0.009 0.000 1.005 132 S CB -0.453 62.872 63.200 0.209 0.000 0.867 132 S HN 0.433 nan 8.310 nan 0.000 0.449 136 K N 1.440 121.827 120.400 -0.021 0.000 2.209 136 K HA 0.156 4.470 4.320 -0.011 0.000 0.204 136 K C 1.773 178.351 176.600 -0.036 0.000 1.048 136 K CA 0.923 57.209 56.287 -0.000 0.000 0.940 136 K CB -0.197 32.314 32.500 0.018 0.000 0.729 136 K HN 0.358 nan 8.250 nan 0.000 0.451 137 L N 0.545 121.706 121.223 -0.104 0.000 2.376 137 L HA -0.001 4.333 4.340 -0.011 0.000 0.219 137 L C 0.786 177.620 176.870 -0.060 0.000 1.133 137 L CA 0.237 55.025 54.840 -0.086 0.000 0.816 137 L CB -0.443 41.506 42.059 -0.183 0.000 0.933 137 L HN 0.132 nan 8.230 nan 0.000 0.449 138 A N -0.071 122.698 122.820 -0.085 0.000 2.466 138 A HA -0.149 4.164 4.320 -0.011 0.000 0.295 138 A C -1.766 175.772 177.584 -0.078 0.000 1.465 138 A CA -0.014 51.975 52.037 -0.079 0.000 0.744 138 A CB -2.031 16.949 19.000 -0.032 0.000 1.098 138 A HN 0.298 nan 8.150 nan 0.000 0.402 139 P HA 0.300 nan 4.420 nan 0.000 0.277 139 P C 0.959 178.193 177.300 -0.109 0.000 1.276 139 P CA -0.511 62.541 63.100 -0.080 0.000 0.788 139 P CB 0.650 32.278 31.700 -0.119 0.000 1.114 140 R N 0.011 120.476 120.500 -0.058 0.000 2.081 140 R HA 0.004 4.337 4.340 -0.011 0.000 0.235 140 R C 0.095 176.215 176.300 -0.301 0.000 1.131 140 R CA 1.641 57.690 56.100 -0.085 0.000 0.960 140 R CB -0.810 29.538 30.300 0.080 0.000 0.856 140 R HN 0.368 nan 8.270 nan 0.000 0.436 141 V N -0.072 119.620 119.914 -0.369 0.000 2.808 141 V HA 0.348 4.461 4.120 -0.011 0.000 0.308 141 V C -1.061 174.792 176.094 -0.402 0.000 1.099 141 V CA -1.127 60.845 62.300 -0.547 0.000 0.920 141 V CB 2.332 33.641 31.823 -0.855 0.000 1.014 141 V HN -0.195 nan 8.190 nan 0.000 0.425 142 V N 4.016 123.652 119.914 -0.465 0.000 2.350 142 V HA 0.457 4.570 4.120 -0.011 0.000 0.276 142 V C 0.015 175.985 176.094 -0.206 0.000 1.028 142 V CA -0.498 61.596 62.300 -0.345 0.000 0.860 142 V CB 1.405 32.982 31.823 -0.410 0.000 0.990 142 V HN 0.840 nan 8.190 nan 0.000 0.453 143 K N 6.117 126.409 120.400 -0.178 0.000 2.394 143 K HA 0.700 5.013 4.320 -0.011 0.000 0.260 143 K C -1.463 174.998 176.600 -0.232 0.000 0.967 143 K CA -0.529 55.662 56.287 -0.161 0.000 0.855 143 K CB 1.228 33.638 32.500 -0.150 0.000 1.101 143 K HN 0.636 nan 8.250 nan 0.000 0.433 144 I N 3.137 123.565 120.570 -0.237 0.000 2.499 144 I HA 0.430 4.593 4.170 -0.011 0.000 0.288 144 I C -0.969 174.979 176.117 -0.282 0.000 1.048 144 I CA -0.830 60.311 61.300 -0.264 0.000 1.062 144 I CB 2.176 39.989 38.000 -0.312 0.000 1.238 144 I HN 0.693 nan 8.210 nan 0.000 0.426 145 A N 6.692 129.258 122.820 -0.424 0.000 2.353 145 A HA 0.865 5.178 4.320 -0.011 0.000 0.299 145 A C -0.669 176.675 177.584 -0.399 0.000 1.089 145 A CA -0.512 51.306 52.037 -0.365 0.000 0.736 145 A CB 1.367 20.143 19.000 -0.374 0.000 1.195 145 A HN 0.566 nan 8.150 nan 0.000 0.447 149 Q N 0.090 119.883 119.800 -0.012 0.000 2.194 149 Q HA 0.314 4.648 4.340 -0.011 0.000 0.214 149 Q C 0.343 176.339 176.000 -0.007 0.000 0.838 149 Q CA 0.302 56.101 55.803 -0.006 0.000 0.972 149 Q CB 1.091 29.828 28.738 -0.001 0.000 1.131 149 Q HN 0.698 nan 8.270 nan 0.000 0.498 150 S N -2.075 113.618 115.700 -0.012 0.000 2.615 150 S HA 0.366 4.830 4.470 -0.011 0.000 0.269 150 S C 0.229 174.818 174.600 -0.019 0.000 1.161 150 S CA -0.665 57.528 58.200 -0.013 0.000 0.817 150 S CB 1.197 64.389 63.200 -0.012 0.000 1.131 150 S HN -0.159 nan 8.310 nan 0.000 0.467 151 E N 0.718 120.908 120.200 -0.017 0.000 2.085 151 E HA -0.144 4.200 4.350 -0.011 0.000 0.194 151 E C 1.855 178.435 176.600 -0.034 0.000 0.994 151 E CA 1.683 58.070 56.400 -0.022 0.000 0.801 151 E CB -0.242 29.449 29.700 -0.016 0.000 0.743 151 E HN 0.649 nan 8.360 nan 0.000 0.453 152 Q N 0.885 120.665 119.800 -0.034 0.000 2.135 152 Q HA -0.191 4.142 4.340 -0.011 0.000 0.204 152 Q C 1.176 177.134 176.000 -0.069 0.000 0.981 152 Q CA 1.670 57.444 55.803 -0.048 0.000 0.856 152 Q CB -0.241 28.474 28.738 -0.037 0.000 0.902 152 Q HN 0.214 nan 8.270 nan 0.000 0.425 153 D N -1.077 119.292 120.400 -0.053 0.000 2.149 153 D HA -0.139 4.494 4.640 -0.011 0.000 0.198 153 D C 1.775 178.027 176.300 -0.080 0.000 0.990 153 D CA 1.383 55.347 54.000 -0.059 0.000 0.839 153 D CB -0.085 40.696 40.800 -0.032 0.000 0.948 153 D HN 0.191 nan 8.370 nan 0.000 0.460 154 V N 0.820 120.693 119.914 -0.067 0.000 2.307 154 V HA -0.190 3.923 4.120 -0.011 0.000 0.245 154 V C 2.638 178.676 176.094 -0.094 0.000 1.045 154 V CA 1.053 63.312 62.300 -0.068 0.000 1.024 154 V CB -0.474 31.320 31.823 -0.048 0.000 0.651 154 V HN 0.201 nan 8.190 nan 0.000 0.449 155 L N -0.155 121.009 121.223 -0.100 0.000 2.083 155 L HA -0.182 4.151 4.340 -0.011 0.000 0.209 155 L C 2.369 179.109 176.870 -0.217 0.000 1.083 155 L CA 1.447 56.213 54.840 -0.123 0.000 0.752 155 L CB -0.793 41.208 42.059 -0.097 0.000 0.899 155 L HN 0.334 nan 8.230 nan 0.000 0.433 156 D N -0.056 120.175 120.400 -0.281 0.000 2.117 156 D HA -0.116 4.517 4.640 -0.011 0.000 0.197 156 D C 1.328 177.186 176.300 -0.738 0.000 0.987 156 D CA 0.604 54.248 54.000 -0.593 0.000 0.829 156 D CB -0.167 40.325 40.800 -0.513 0.000 0.961 156 D HN -0.003 nan 8.370 nan 0.000 0.460 160 Y N 2.640 122.795 120.300 -0.242 0.000 2.128 160 Y HA -0.052 4.491 4.550 -0.011 0.000 0.284 160 Y C 2.750 178.288 175.900 -0.604 0.000 1.154 160 Y CA 1.379 59.203 58.100 -0.460 0.000 1.149 160 Y CB -1.364 36.682 38.460 -0.691 0.000 0.976 160 Y HN 0.031 nan 8.280 nan 0.000 0.505 161 T N 0.118 114.463 114.554 -0.348 0.000 2.684 161 T HA -0.257 4.086 4.350 -0.011 0.000 0.267 161 T C 2.052 176.580 174.700 -0.286 0.000 1.036 161 T CA 1.993 63.923 62.100 -0.282 0.000 1.148 161 T CB -0.297 68.535 68.868 -0.059 0.000 0.863 161 T HN 0.104 nan 8.240 nan 0.000 0.436 162 R N 1.274 121.670 120.500 -0.172 0.000 2.091 162 R HA -0.021 4.312 4.340 -0.011 0.000 0.238 162 R C 2.565 178.779 176.300 -0.143 0.000 1.136 162 R CA 1.989 58.011 56.100 -0.130 0.000 0.959 162 R CB -1.168 29.080 30.300 -0.087 0.000 0.856 162 R HN 0.415 nan 8.270 nan 0.000 0.437 163 G N -0.903 107.794 108.800 -0.171 0.000 2.421 163 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.216 163 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.216 163 G C 1.241 175.949 174.900 -0.321 0.000 1.171 163 G CA 0.791 45.741 45.100 -0.249 0.000 0.775 163 G HN 0.346 nan 8.290 nan 0.000 0.543 164 F N 0.940 120.751 119.950 -0.232 0.000 2.186 164 F HA 0.089 4.609 4.527 -0.011 0.000 0.299 164 F C 2.556 178.326 175.800 -0.050 0.000 1.090 164 F CA 1.423 59.349 58.000 -0.123 0.000 1.307 164 F CB -0.040 38.920 39.000 -0.067 0.000 1.019 164 F HN 0.053 nan 8.300 nan 0.000 0.489 165 K N 0.261 120.597 120.400 -0.107 0.000 2.026 165 K HA -0.122 4.191 4.320 -0.011 0.000 0.208 165 K C 1.973 178.627 176.600 0.090 0.000 1.048 165 K CA 1.987 58.306 56.287 0.053 0.000 0.929 165 K CB -0.831 31.635 32.500 -0.057 0.000 0.713 165 K HN 0.066 nan 8.250 nan 0.000 0.439 166 T N 1.050 115.605 114.554 0.002 0.000 2.788 166 T HA -0.053 4.290 4.350 -0.011 0.000 0.268 166 T C 1.527 176.233 174.700 0.011 0.000 1.044 166 T CA 1.365 63.465 62.100 -0.000 0.000 1.139 166 T CB -0.113 68.731 68.868 -0.040 0.000 0.867 166 T HN 0.135 nan 8.240 nan 0.000 0.454 167 L N 0.608 121.827 121.223 -0.007 0.000 2.313 167 L HA 0.100 4.433 4.340 -0.011 0.000 0.214 167 L C 0.670 177.589 176.870 0.081 0.000 1.119 167 L CA 0.774 55.617 54.840 0.004 0.000 0.809 167 L CB -0.086 41.932 42.059 -0.068 0.000 0.933 167 L HN 0.218 nan 8.230 nan 0.000 0.449 168 N N -0.047 118.747 118.700 0.157 0.000 2.733 168 N HA 0.156 4.889 4.740 -0.011 0.000 0.271 168 N C -2.031 173.605 175.510 0.209 0.000 1.720 168 N CA -0.727 52.439 53.050 0.194 0.000 0.803 168 N CB 1.081 39.741 38.487 0.288 0.000 1.208 168 N HN 0.009 nan 8.380 nan 0.000 0.498 169 P HA -0.079 nan 4.420 nan 0.000 0.222 169 P C 0.715 178.093 177.300 0.129 0.000 1.147 169 P CA 1.202 64.384 63.100 0.136 0.000 0.790 169 P CB 0.614 32.368 31.700 0.089 0.000 0.780 170 E N -0.562 119.698 120.200 0.101 0.000 2.442 170 E HA -0.009 4.334 4.350 -0.011 0.000 0.195 170 E C 0.912 177.534 176.600 0.036 0.000 1.030 170 E CA 0.318 56.759 56.400 0.068 0.000 0.869 170 E CB -0.359 29.371 29.700 0.049 0.000 0.857 170 E HN 0.305 nan 8.360 nan 0.000 0.505 171 Q N 1.612 121.435 119.800 0.038 0.000 2.296 171 Q HA 0.089 4.422 4.340 -0.011 0.000 0.262 171 Q C -0.709 175.178 176.000 -0.188 0.000 0.981 171 Q CA -0.000 55.720 55.803 -0.138 0.000 0.905 171 Q CB 0.766 29.372 28.738 -0.220 0.000 1.186 171 Q HN -0.134 nan 8.270 nan 0.000 0.399 172 E N 2.969 122.988 120.200 -0.303 0.000 2.283 172 E HA 0.388 4.732 4.350 -0.011 0.000 0.278 172 E C -1.317 174.982 176.600 -0.502 0.000 1.027 172 E CA -0.137 56.107 56.400 -0.260 0.000 0.843 172 E CB 0.476 29.978 29.700 -0.330 0.000 1.062 172 E HN 0.520 nan 8.360 nan 0.000 0.401 173 F N 1.912 121.818 119.950 -0.073 0.000 2.577 173 F HA 0.680 5.201 4.527 -0.010 0.000 0.318 173 F C -0.150 175.654 175.800 0.007 0.000 1.065 173 F CA -0.894 57.085 58.000 -0.035 0.000 0.929 173 F CB 2.310 41.361 39.000 0.085 0.000 1.237 173 F HN 0.460 nan 8.300 nan 0.000 0.468 174 A N 1.656 124.597 122.820 0.200 0.000 2.702 174 A HA 0.630 4.944 4.320 -0.011 0.000 0.305 174 A C -0.787 176.876 177.584 0.133 0.000 1.213 174 A CA -0.526 51.650 52.037 0.231 0.000 0.745 174 A CB 0.234 19.428 19.000 0.324 0.000 1.161 174 A HN 0.702 nan 8.150 nan 0.000 0.445 175 T N -0.100 114.542 114.554 0.147 0.000 2.861 175 T HA 0.809 5.152 4.350 -0.011 0.000 0.287 175 T C -0.360 174.367 174.700 0.045 0.000 1.003 175 T CA -0.503 61.648 62.100 0.085 0.000 0.977 175 T CB 1.101 70.085 68.868 0.195 0.000 0.996 175 T HN 1.274 nan 8.240 nan 0.000 0.448 176 I N -1.166 119.392 120.570 -0.020 0.000 3.006 176 I HA 0.844 5.008 4.170 -0.011 0.000 0.306 176 I C -0.403 175.671 176.117 -0.072 0.000 1.250 176 I CA -1.016 60.256 61.300 -0.047 0.000 0.996 176 I CB 2.078 40.036 38.000 -0.071 0.000 1.261 176 I HN 0.679 nan 8.210 nan 0.000 0.442 180 K N -0.722 119.683 120.400 0.008 0.000 2.032 180 K HA -0.098 4.215 4.320 -0.011 0.000 0.209 180 K C 2.459 179.063 176.600 0.007 0.000 1.048 180 K CA 1.859 58.154 56.287 0.014 0.000 0.927 180 K CB -0.257 32.255 32.500 0.021 0.000 0.712 180 K HN 0.289 nan 8.250 nan 0.000 0.441 181 L N 0.862 122.086 121.223 0.001 0.000 2.013 181 L HA -0.115 4.218 4.340 -0.011 0.000 0.212 181 L C 2.040 178.901 176.870 -0.016 0.000 1.073 181 L CA 2.454 57.291 54.840 -0.004 0.000 0.753 181 L CB -1.104 40.950 42.059 -0.008 0.000 0.890 181 L HN 0.352 nan 8.230 nan 0.000 0.432 182 G N -1.918 106.863 108.800 -0.031 0.000 2.985 182 G HA2 -0.101 3.852 3.960 -0.011 0.000 0.209 182 G HA3 -0.101 3.852 3.960 -0.011 0.000 0.209 182 G C 1.653 176.505 174.900 -0.079 0.000 1.165 182 G CA 0.232 45.300 45.100 -0.053 0.000 0.776 182 G HN 0.343 nan 8.290 nan 0.000 0.541 183 R N -0.343 120.117 120.500 -0.067 0.000 2.105 183 R HA -0.083 4.250 4.340 -0.011 0.000 0.239 183 R C 2.366 178.531 176.300 -0.224 0.000 1.135 183 R CA 1.238 57.259 56.100 -0.132 0.000 0.967 183 R CB -0.297 29.988 30.300 -0.025 0.000 0.861 183 R HN 0.361 nan 8.270 nan 0.000 0.442 184 L N 1.013 122.216 121.223 -0.034 0.000 2.064 184 L HA -0.273 4.061 4.340 -0.011 0.000 0.216 184 L C 2.228 179.062 176.870 -0.059 0.000 1.077 184 L CA 2.517 57.388 54.840 0.051 0.000 0.766 184 L CB -0.592 41.509 42.059 0.069 0.000 0.890 184 L HN 0.322 nan 8.230 nan 0.000 0.435 185 S N -1.082 114.552 115.700 -0.110 0.000 2.442 185 S HA -0.199 4.264 4.470 -0.011 0.000 0.236 185 S C 2.022 176.523 174.600 -0.165 0.000 1.007 185 S CA 0.984 59.125 58.200 -0.097 0.000 0.965 185 S CB -0.677 62.477 63.200 -0.077 0.000 0.773 185 S HN 0.600 nan 8.310 nan 0.000 0.504 186 R N -0.259 120.009 120.500 -0.388 0.000 2.235 186 R HA 0.119 4.453 4.340 -0.011 0.000 0.213 186 R C 0.544 176.573 176.300 -0.452 0.000 1.059 186 R CA 1.038 56.848 56.100 -0.483 0.000 0.997 186 R CB -0.265 29.630 30.300 -0.675 0.000 0.884 186 R HN 0.532 nan 8.270 nan 0.000 0.462 187 F N -1.056 118.915 119.950 0.035 0.000 2.653 187 F HA 0.338 4.858 4.527 -0.011 0.000 0.304 187 F C 1.455 177.274 175.800 0.031 0.000 1.092 187 F CA -0.651 57.368 58.000 0.032 0.000 1.279 187 F CB 0.302 39.316 39.000 0.023 0.000 1.044 187 F HN -0.108 nan 8.300 nan 0.000 0.564 188 A N 0.025 122.918 122.820 0.122 0.000 2.379 188 A HA 0.453 4.766 4.320 -0.011 0.000 0.236 188 A C 2.320 179.949 177.584 0.075 0.000 1.272 188 A CA 0.620 52.710 52.037 0.089 0.000 0.886 188 A CB -1.061 17.968 19.000 0.047 0.000 0.962 188 A HN 0.354 nan 8.150 nan 0.000 0.504 189 G N 0.273 109.128 108.800 0.092 0.000 2.422 189 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.218 189 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.218 189 G C 1.032 175.989 174.900 0.095 0.000 1.146 189 G CA 1.217 46.377 45.100 0.099 0.000 0.769 189 G HN 0.430 nan 8.290 nan 0.000 0.547 190 D N -0.023 120.430 120.400 0.089 0.000 2.144 190 D HA -0.050 4.583 4.640 -0.011 0.000 0.200 190 D C 2.758 179.093 176.300 0.059 0.000 0.978 190 D CA 0.482 54.528 54.000 0.077 0.000 0.833 190 D CB -0.177 40.664 40.800 0.070 0.000 0.961 190 D HN 0.214 nan 8.370 nan 0.000 0.470 191 V N 1.731 121.675 119.914 0.051 0.000 2.323 191 V HA -0.155 3.958 4.120 -0.011 0.000 0.244 191 V C 2.450 178.556 176.094 0.020 0.000 1.041 191 V CA 1.320 63.639 62.300 0.032 0.000 1.025 191 V CB -0.431 31.409 31.823 0.027 0.000 0.656 191 V HN 0.279 nan 8.190 nan 0.000 0.451 192 I N -1.240 119.343 120.570 0.022 0.000 3.059 192 I HA 0.337 4.501 4.170 -0.011 0.000 0.270 192 I C 1.462 177.575 176.117 -0.007 0.000 1.238 192 I CA 1.154 62.452 61.300 -0.003 0.000 1.478 192 I CB -0.208 37.788 38.000 -0.008 0.000 1.097 192 I HN 0.404 nan 8.210 nan 0.000 0.455 193 G N 1.504 110.329 108.800 0.042 0.000 2.130 193 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.216 193 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.216 193 G C 0.244 175.236 174.900 0.152 0.000 0.999 193 G CA 0.214 45.361 45.100 0.077 0.000 0.686 193 G HN 0.586 nan 8.290 nan 0.000 0.515 194 S N 0.242 116.034 115.700 0.154 0.000 2.422 194 S HA 0.650 5.113 4.470 -0.011 0.000 0.298 194 S C 1.390 176.129 174.600 0.232 0.000 1.118 194 S CA 0.664 58.999 58.200 0.225 0.000 1.083 194 S CB 1.005 64.315 63.200 0.184 0.000 0.971 194 S HN 1.183 nan 8.310 nan 0.000 0.478 195 S N 3.732 119.608 115.700 0.294 0.000 2.505 195 S HA 0.262 4.726 4.470 -0.011 0.000 0.216 195 S C -0.247 174.594 174.600 0.402 0.000 1.018 195 S CA -0.520 57.863 58.200 0.305 0.000 0.911 195 S CB -0.121 63.260 63.200 0.302 0.000 0.818 195 S HN 0.662 nan 8.310 nan 0.000 0.497 196 W N 2.903 124.254 121.300 0.085 0.000 2.335 196 W HA 0.619 5.272 4.660 -0.012 0.000 0.307 196 W C -0.515 176.069 176.519 0.108 0.000 1.117 196 W CA -0.768 56.602 57.345 0.042 0.000 1.228 196 W CB 0.846 30.331 29.460 0.042 0.000 1.240 196 W HN -0.117 nan 8.180 nan 0.000 0.468 197 T N 4.445 119.092 114.554 0.155 0.000 2.833 197 T HA 0.285 4.628 4.350 -0.011 0.000 0.297 197 T C -1.120 173.632 174.700 0.087 0.000 1.015 197 T CA -0.497 61.699 62.100 0.161 0.000 0.963 197 T CB 0.227 69.150 68.868 0.091 0.000 0.955 197 T HN -0.039 nan 8.240 nan 0.000 0.449 198 Y N 2.982 123.324 120.300 0.071 0.000 2.350 198 Y HA 0.502 5.045 4.550 -0.011 0.000 0.340 198 Y C 0.660 176.585 175.900 0.041 0.000 1.006 198 Y CA -0.815 57.321 58.100 0.060 0.000 1.166 198 Y CB 0.624 39.136 38.460 0.086 0.000 1.168 198 Y HN 0.495 nan 8.280 nan 0.000 0.502 199 V N -0.175 119.815 119.914 0.126 0.000 3.158 199 V HA 0.890 5.004 4.120 -0.011 0.000 0.315 199 V C -0.227 175.912 176.094 0.075 0.000 1.148 199 V CA -1.096 61.256 62.300 0.087 0.000 1.042 199 V CB 1.718 33.570 31.823 0.047 0.000 1.101 199 V HN 0.646 nan 8.190 nan 0.000 0.448 200 S N 0.895 116.627 115.700 0.053 0.000 2.681 200 S HA 0.854 5.317 4.470 -0.011 0.000 0.299 200 S C -0.558 174.037 174.600 -0.008 0.000 1.113 200 S CA -0.844 57.373 58.200 0.029 0.000 1.013 200 S CB 1.519 64.739 63.200 0.034 0.000 1.076 200 S HN 0.818 nan 8.310 nan 0.000 0.534 209 Q N 1.392 121.208 119.800 0.026 0.000 2.349 209 Q HA 0.472 4.805 4.340 -0.011 0.000 0.287 209 Q C -0.381 175.648 176.000 0.049 0.000 1.044 209 Q CA 0.512 56.337 55.803 0.037 0.000 0.918 209 Q CB 1.141 29.913 28.738 0.058 0.000 1.242 209 Q HN 0.224 nan 8.270 nan 0.000 0.405 210 V N 3.492 123.440 119.914 0.057 0.000 2.680 210 V HA 0.508 4.621 4.120 -0.011 0.000 0.309 210 V C -0.002 176.144 176.094 0.087 0.000 1.052 210 V CA -0.314 62.044 62.300 0.095 0.000 0.908 210 V CB 1.990 33.896 31.823 0.138 0.000 1.001 210 V HN 1.041 nan 8.190 nan 0.000 0.431 211 T N 1.445 116.047 114.554 0.081 0.000 2.816 211 T HA 0.335 4.678 4.350 -0.011 0.000 0.282 211 T C 1.000 175.731 174.700 0.052 0.000 0.993 211 T CA -0.336 61.794 62.100 0.050 0.000 0.994 211 T CB 1.007 69.892 68.868 0.029 0.000 1.025 211 T HN 0.395 nan 8.240 nan 0.000 0.529 212 L N 1.412 122.648 121.223 0.021 0.000 2.079 212 L HA -0.060 4.273 4.340 -0.011 0.000 0.210 212 L C 2.190 179.071 176.870 0.018 0.000 1.081 212 L CA 1.781 56.630 54.840 0.015 0.000 0.752 212 L CB -1.333 40.717 42.059 -0.016 0.000 0.896 212 L HN 0.673 nan 8.230 nan 0.000 0.433 213 N N 0.238 118.943 118.700 0.008 0.000 2.036 213 N HA -0.155 4.578 4.740 -0.011 0.000 0.195 213 N C 0.547 176.063 175.510 0.011 0.000 1.037 213 N CA 1.418 54.470 53.050 0.003 0.000 0.855 213 N CB -0.828 37.658 38.487 -0.003 0.000 1.033 213 N HN 0.483 nan 8.380 nan 0.000 0.423 217 R N 1.503 121.983 120.500 -0.035 0.000 2.096 217 R HA 0.021 4.354 4.340 -0.011 0.000 0.235 217 R C 1.951 178.191 176.300 -0.101 0.000 1.127 217 R CA 1.462 57.526 56.100 -0.061 0.000 0.968 217 R CB 0.067 30.327 30.300 -0.067 0.000 0.861 217 R HN 0.097 nan 8.270 nan 0.000 0.440 218 I N 0.593 121.075 120.570 -0.147 0.000 2.277 218 I HA -0.192 3.971 4.170 -0.011 0.000 0.243 218 I C 2.226 178.286 176.117 -0.095 0.000 1.094 218 I CA 1.162 62.327 61.300 -0.225 0.000 1.393 218 I CB -0.956 36.736 38.000 -0.513 0.000 1.078 218 I HN 0.175 nan 8.210 nan 0.000 0.417 219 I N 0.978 121.532 120.570 -0.026 0.000 2.315 219 I HA -0.279 3.884 4.170 -0.011 0.000 0.251 219 I C 2.461 178.574 176.117 -0.007 0.000 1.125 219 I CA 1.301 62.606 61.300 0.009 0.000 1.392 219 I CB -0.551 37.466 38.000 0.029 0.000 1.065 219 I HN 0.268 nan 8.210 nan 0.000 0.424 220 E N 0.741 120.928 120.200 -0.022 0.000 2.023 220 E HA -0.206 4.137 4.350 -0.011 0.000 0.196 220 E C 2.380 178.965 176.600 -0.025 0.000 1.003 220 E CA 1.964 58.351 56.400 -0.022 0.000 0.809 220 E CB -0.124 29.559 29.700 -0.029 0.000 0.755 220 E HN 0.319 nan 8.360 nan 0.000 0.449 221 V N 1.291 121.180 119.914 -0.042 0.000 2.343 221 V HA -0.241 3.872 4.120 -0.011 0.000 0.247 221 V C 2.271 178.350 176.094 -0.026 0.000 1.051 221 V CA 1.460 63.735 62.300 -0.040 0.000 1.036 221 V CB -0.439 31.346 31.823 -0.063 0.000 0.654 221 V HN 0.270 nan 8.190 nan 0.000 0.451 222 L N -1.134 120.077 121.223 -0.021 0.000 2.395 222 L HA 0.089 4.423 4.340 -0.011 0.000 0.218 222 L C 0.860 177.735 176.870 0.009 0.000 1.130 222 L CA 0.336 55.176 54.840 0.000 0.000 0.826 222 L CB -0.530 41.539 42.059 0.017 0.000 0.941 222 L HN 0.441 nan 8.230 nan 0.000 0.451 223 E N 0.000 120.203 120.200 0.005 0.000 2.725 223 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 223 E CA 0.000 56.406 56.400 0.010 0.000 0.976 223 E CB 0.000 29.706 29.700 0.009 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440