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 2p4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGEELNRLLD VLGNETRRRI LFLLTKRPYF VSELSRELGV GQKAVLEHLR DATA SEQUENCE ILEEAGLIES RVEKIPRGRP RKYYMIKKGL RLEILLTPTL FGSEMYEAKG DATA SEQUENCE VRKSPEYEQA KELIKSQEPI NVKMRELAEF LHELNERIRE IIEEKRELEE DATA SEQUENCE ARILIETYIE NTMRRLAEEN RQIIEEIFRD IEKILPPGYA RSLKEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 G N 2.750 111.491 108.800 -0.098 0.000 2.441 2 G HA2 0.237 4.201 3.960 0.007 0.000 0.243 2 G HA3 0.237 4.201 3.960 0.007 0.000 0.243 2 G C 0.800 175.655 174.900 -0.076 0.000 1.281 2 G CA 0.369 45.421 45.100 -0.080 0.000 0.854 2 G HN 0.926 nan 8.290 nan 0.000 0.560 3 E N 1.698 121.868 120.200 -0.050 0.000 2.110 3 E HA -0.360 3.994 4.350 0.007 0.000 0.225 3 E C 1.715 178.285 176.600 -0.050 0.000 1.063 3 E CA 2.010 58.385 56.400 -0.042 0.000 0.906 3 E CB -0.689 28.993 29.700 -0.030 0.000 0.795 3 E HN 0.786 nan 8.360 nan 0.000 0.479 4 E N 0.894 121.063 120.200 -0.051 0.000 2.051 4 E HA -0.146 4.208 4.350 0.007 0.000 0.192 4 E C 2.623 179.178 176.600 -0.074 0.000 0.991 4 E CA 0.961 57.332 56.400 -0.049 0.000 0.799 4 E CB -0.166 29.511 29.700 -0.038 0.000 0.748 4 E HN 0.373 nan 8.360 nan 0.000 0.449 5 L N 1.170 122.323 121.223 -0.117 0.000 2.012 5 L HA -0.232 4.112 4.340 0.007 0.000 0.210 5 L C 2.537 179.314 176.870 -0.155 0.000 1.073 5 L CA 1.382 56.112 54.840 -0.184 0.000 0.748 5 L CB -0.507 41.346 42.059 -0.343 0.000 0.891 5 L HN 0.318 nan 8.230 nan 0.000 0.431 6 N N 0.130 118.751 118.700 -0.131 0.000 2.084 6 N HA -0.207 4.537 4.740 0.007 0.000 0.190 6 N C 1.863 177.345 175.510 -0.047 0.000 1.030 6 N CA 1.385 54.384 53.050 -0.084 0.000 0.849 6 N CB -0.039 38.409 38.487 -0.064 0.000 1.012 6 N HN 0.356 nan 8.380 nan 0.000 0.423 7 R N 0.677 121.153 120.500 -0.040 0.000 2.083 7 R HA -0.085 4.259 4.340 0.007 0.000 0.237 7 R C 2.501 178.790 176.300 -0.019 0.000 1.137 7 R CA 0.855 56.941 56.100 -0.022 0.000 0.951 7 R CB -0.729 29.560 30.300 -0.019 0.000 0.851 7 R HN 0.257 nan 8.270 nan 0.000 0.434 8 L N 0.897 122.103 121.223 -0.028 0.000 1.997 8 L HA -0.240 4.104 4.340 0.007 0.000 0.216 8 L C 2.479 179.344 176.870 -0.010 0.000 1.074 8 L CA 1.509 56.336 54.840 -0.021 0.000 0.763 8 L CB -0.474 41.566 42.059 -0.032 0.000 0.890 8 L HN 0.216 nan 8.230 nan 0.000 0.434 9 L N -1.046 120.169 121.223 -0.013 0.000 2.376 9 L HA -0.172 4.173 4.340 0.007 0.000 0.219 9 L C 1.833 178.714 176.870 0.018 0.000 1.133 9 L CA 0.621 55.469 54.840 0.013 0.000 0.816 9 L CB -0.433 41.645 42.059 0.033 0.000 0.933 9 L HN 0.251 nan 8.230 nan 0.000 0.449 10 D N -0.459 119.947 120.400 0.010 0.000 2.123 10 D HA -0.132 4.512 4.640 0.007 0.000 0.200 10 D C 2.260 178.571 176.300 0.018 0.000 0.976 10 D CA 0.752 54.761 54.000 0.015 0.000 0.831 10 D CB 0.246 41.053 40.800 0.011 0.000 0.974 10 D HN -0.058 nan 8.370 nan 0.000 0.469 11 V N 0.394 120.316 119.914 0.014 0.000 2.295 11 V HA -0.188 3.937 4.120 0.007 0.000 0.246 11 V C 1.911 178.014 176.094 0.014 0.000 1.049 11 V CA 1.068 63.380 62.300 0.019 0.000 1.024 11 V CB -0.253 31.578 31.823 0.013 0.000 0.648 11 V HN 0.274 nan 8.190 nan 0.000 0.447 12 L N 0.839 122.068 121.223 0.011 0.000 2.552 12 L HA 0.138 4.482 4.340 0.007 0.000 0.227 12 L C 2.283 179.158 176.870 0.007 0.000 1.146 12 L CA 1.585 56.430 54.840 0.009 0.000 0.858 12 L CB -1.543 40.526 42.059 0.016 0.000 0.969 12 L HN 0.347 nan 8.230 nan 0.000 0.451 13 G N -1.197 107.610 108.800 0.012 0.000 2.623 13 G HA2 -0.166 3.798 3.960 0.007 0.000 0.214 13 G HA3 -0.166 3.798 3.960 0.007 0.000 0.214 13 G C 0.906 175.806 174.900 -0.000 0.000 1.138 13 G CA -0.165 44.942 45.100 0.012 0.000 0.794 13 G HN 0.352 nan 8.290 nan 0.000 0.535 14 N N 1.096 119.791 118.700 -0.007 0.000 2.411 14 N HA 0.027 4.772 4.740 0.007 0.000 0.259 14 N C 1.035 176.498 175.510 -0.078 0.000 1.103 14 N CA -0.076 52.956 53.050 -0.030 0.000 0.954 14 N CB 1.202 39.682 38.487 -0.012 0.000 1.085 14 N HN 0.354 nan 8.380 nan 0.000 0.485 15 E N 2.413 122.568 120.200 -0.076 0.000 2.118 15 E HA -0.184 4.170 4.350 0.007 0.000 0.195 15 E C 0.613 177.132 176.600 -0.135 0.000 0.992 15 E CA 1.556 57.906 56.400 -0.083 0.000 0.804 15 E CB 0.286 29.948 29.700 -0.064 0.000 0.741 15 E HN 0.662 nan 8.360 nan 0.000 0.458 16 T N 0.333 114.754 114.554 -0.222 0.000 2.867 16 T HA -0.064 4.290 4.350 0.007 0.000 0.268 16 T C 1.798 176.291 174.700 -0.345 0.000 1.057 16 T CA 0.942 62.850 62.100 -0.321 0.000 1.136 16 T CB -0.140 68.426 68.868 -0.504 0.000 0.874 16 T HN 0.182 nan 8.240 nan 0.000 0.466 17 R N 0.816 121.110 120.500 -0.344 0.000 2.075 17 R HA 0.081 4.425 4.340 0.007 0.000 0.232 17 R C 2.813 179.055 176.300 -0.096 0.000 1.126 17 R CA 0.960 56.948 56.100 -0.188 0.000 0.963 17 R CB -0.157 30.095 30.300 -0.081 0.000 0.858 17 R HN 0.342 nan 8.270 nan 0.000 0.435 18 R N 0.509 120.964 120.500 -0.074 0.000 2.080 18 R HA -0.130 4.214 4.340 0.007 0.000 0.236 18 R C 2.347 178.641 176.300 -0.009 0.000 1.137 18 R CA 1.592 57.680 56.100 -0.021 0.000 0.943 18 R CB -0.343 29.948 30.300 -0.014 0.000 0.846 18 R HN 0.172 nan 8.270 nan 0.000 0.431 19 R N 0.429 120.899 120.500 -0.049 0.000 2.117 19 R HA -0.127 4.217 4.340 0.007 0.000 0.243 19 R C 2.292 178.577 176.300 -0.026 0.000 1.143 19 R CA 1.428 57.508 56.100 -0.034 0.000 0.968 19 R CB -0.393 29.862 30.300 -0.075 0.000 0.863 19 R HN 0.280 nan 8.270 nan 0.000 0.444 20 I N 0.435 120.962 120.570 -0.072 0.000 2.252 20 I HA -0.277 3.898 4.170 0.007 0.000 0.245 20 I C 2.079 178.157 176.117 -0.065 0.000 1.102 20 I CA 1.179 62.421 61.300 -0.097 0.000 1.385 20 I CB -0.171 37.770 38.000 -0.100 0.000 1.064 20 I HN 0.165 nan 8.210 nan 0.000 0.414 21 L N -0.564 120.646 121.223 -0.022 0.000 2.083 21 L HA -0.231 4.113 4.340 0.007 0.000 0.209 21 L C 2.538 179.408 176.870 0.000 0.000 1.083 21 L CA 1.328 56.162 54.840 -0.010 0.000 0.752 21 L CB -0.547 41.514 42.059 0.002 0.000 0.899 21 L HN 0.172 nan 8.230 nan 0.000 0.433 22 F N 0.606 120.514 119.950 -0.071 0.000 2.095 22 F HA -0.278 4.253 4.527 0.007 0.000 0.298 22 F C 2.310 178.069 175.800 -0.068 0.000 1.104 22 F CA 1.602 59.569 58.000 -0.056 0.000 1.232 22 F CB -0.121 38.848 39.000 -0.052 0.000 0.987 22 F HN -0.116 nan 8.300 nan 0.000 0.475 23 L N -0.207 121.053 121.223 0.062 0.000 2.012 23 L HA -0.293 4.052 4.340 0.007 0.000 0.210 23 L C 2.465 179.262 176.870 -0.122 0.000 1.073 23 L CA 1.402 56.168 54.840 -0.124 0.000 0.748 23 L CB -1.152 40.601 42.059 -0.510 0.000 0.891 23 L HN 0.231 nan 8.230 nan 0.000 0.431 24 L N -0.599 120.555 121.223 -0.115 0.000 2.263 24 L HA -0.232 4.112 4.340 0.007 0.000 0.216 24 L C 2.530 179.397 176.870 -0.004 0.000 1.111 24 L CA 1.312 56.159 54.840 0.012 0.000 0.773 24 L CB -1.138 40.928 42.059 0.013 0.000 0.906 24 L HN 0.351 nan 8.230 nan 0.000 0.439 25 T N -0.631 113.856 114.554 -0.112 0.000 2.833 25 T HA -0.124 4.230 4.350 0.007 0.000 0.269 25 T C 1.939 176.572 174.700 -0.111 0.000 1.054 25 T CA 1.108 63.095 62.100 -0.187 0.000 1.135 25 T CB 0.041 68.624 68.868 -0.475 0.000 0.869 25 T HN 0.191 nan 8.240 nan 0.000 0.466 26 K N 0.875 121.255 120.400 -0.033 0.000 2.098 26 K HA 0.169 4.493 4.320 0.007 0.000 0.203 26 K C 1.067 177.715 176.600 0.079 0.000 1.051 26 K CA 0.823 57.135 56.287 0.042 0.000 0.957 26 K CB 0.113 32.691 32.500 0.130 0.000 0.738 26 K HN 0.584 nan 8.250 nan 0.000 0.447 27 R N -1.184 119.407 120.500 0.152 0.000 2.765 27 R HA 0.321 4.665 4.340 0.007 0.000 0.277 27 R C -3.199 173.217 176.300 0.194 0.000 1.028 27 R CA -1.462 54.704 56.100 0.110 0.000 0.860 27 R CB 0.378 30.695 30.300 0.029 0.000 1.270 27 R HN -0.257 nan 8.270 nan 0.000 0.484 28 P HA 0.201 nan 4.420 nan 0.000 0.275 28 P C -1.397 175.973 177.300 0.118 0.000 1.228 28 P CA -0.173 63.005 63.100 0.131 0.000 0.786 28 P CB 0.240 31.952 31.700 0.021 0.000 0.927 29 Y N 0.562 120.883 120.300 0.034 0.000 2.485 29 Y HA 0.478 5.032 4.550 0.007 0.000 0.345 29 Y C 0.294 176.237 175.900 0.071 0.000 0.998 29 Y CA -0.539 57.613 58.100 0.087 0.000 1.059 29 Y CB 1.030 39.568 38.460 0.130 0.000 1.234 29 Y HN 0.233 nan 8.280 nan 0.000 0.461 30 F N 0.404 120.530 119.950 0.292 0.000 2.370 30 F HA 0.244 4.775 4.527 0.007 0.000 0.324 30 F C 1.323 177.300 175.800 0.294 0.000 1.116 30 F CA -0.522 57.659 58.000 0.301 0.000 1.123 30 F CB 0.529 39.632 39.000 0.172 0.000 1.238 30 F HN 0.232 nan 8.300 nan 0.000 0.536 31 V N 0.552 120.723 119.914 0.428 0.000 2.282 31 V HA -0.322 3.802 4.120 0.007 0.000 0.249 31 V C 2.251 178.469 176.094 0.206 0.000 1.057 31 V CA 2.314 64.760 62.300 0.244 0.000 1.032 31 V CB -1.127 30.811 31.823 0.191 0.000 0.645 31 V HN 0.944 nan 8.190 nan 0.000 0.447 32 S N 0.070 115.896 115.700 0.209 0.000 2.370 32 S HA -0.316 4.158 4.470 0.007 0.000 0.226 32 S C 1.855 176.555 174.600 0.165 0.000 1.033 32 S CA 1.936 60.224 58.200 0.147 0.000 1.011 32 S CB -0.610 62.653 63.200 0.105 0.000 0.852 32 S HN 0.690 nan 8.310 nan 0.000 0.457 33 E N 1.171 121.510 120.200 0.231 0.000 2.049 33 E HA -0.134 4.220 4.350 0.007 0.000 0.198 33 E C 2.142 178.934 176.600 0.320 0.000 1.007 33 E CA 1.772 58.338 56.400 0.276 0.000 0.809 33 E CB -0.435 29.457 29.700 0.321 0.000 0.749 33 E HN 0.545 nan 8.360 nan 0.000 0.450 34 L N 0.211 121.622 121.223 0.314 0.000 2.017 34 L HA -0.220 4.124 4.340 0.007 0.000 0.208 34 L C 2.687 179.606 176.870 0.082 0.000 1.073 34 L CA 1.080 55.999 54.840 0.132 0.000 0.745 34 L CB -0.524 41.564 42.059 0.048 0.000 0.894 34 L HN 0.145 nan 8.230 nan 0.000 0.432 35 S N -0.351 115.403 115.700 0.090 0.000 2.365 35 S HA -0.270 4.205 4.470 0.007 0.000 0.225 35 S C 2.203 176.839 174.600 0.060 0.000 1.039 35 S CA 1.632 59.871 58.200 0.064 0.000 1.033 35 S CB -0.145 63.094 63.200 0.065 0.000 0.887 35 S HN 0.283 nan 8.310 nan 0.000 0.447 36 R N 0.211 120.757 120.500 0.077 0.000 2.061 36 R HA -0.041 4.303 4.340 0.007 0.000 0.230 36 R C 2.462 178.800 176.300 0.064 0.000 1.140 36 R CA 1.847 57.987 56.100 0.067 0.000 0.940 36 R CB -0.419 29.926 30.300 0.075 0.000 0.839 36 R HN 0.508 nan 8.270 nan 0.000 0.429 37 E N 0.117 120.371 120.200 0.090 0.000 2.118 37 E HA -0.192 4.162 4.350 0.007 0.000 0.195 37 E C 1.792 178.414 176.600 0.037 0.000 0.992 37 E CA 1.316 57.763 56.400 0.079 0.000 0.804 37 E CB 0.030 29.806 29.700 0.127 0.000 0.741 37 E HN 0.326 nan 8.360 nan 0.000 0.458 38 L N -0.950 120.286 121.223 0.022 0.000 2.529 38 L HA 0.198 4.542 4.340 0.007 0.000 0.223 38 L C 1.159 178.032 176.870 0.005 0.000 1.113 38 L CA 0.113 54.952 54.840 -0.003 0.000 0.861 38 L CB 0.004 42.050 42.059 -0.022 0.000 1.012 38 L HN 0.147 nan 8.230 nan 0.000 0.461 39 G N 0.834 109.645 108.800 0.019 0.000 2.386 39 G HA2 -0.207 3.757 3.960 0.007 0.000 0.295 39 G HA3 -0.207 3.757 3.960 0.007 0.000 0.295 39 G C 0.465 175.376 174.900 0.017 0.000 0.979 39 G CA 0.521 45.633 45.100 0.019 0.000 1.193 39 G HN 0.169 nan 8.290 nan 0.000 0.508 40 V N -0.276 119.652 119.914 0.023 0.000 2.911 40 V HA 0.731 4.855 4.120 0.007 0.000 0.237 40 V C 1.515 177.630 176.094 0.035 0.000 1.156 40 V CA 1.313 63.631 62.300 0.029 0.000 1.180 40 V CB 0.240 32.083 31.823 0.033 0.000 0.932 40 V HN 2.171 nan 8.190 nan 0.000 0.483 41 G N 0.135 108.957 108.800 0.037 0.000 2.931 41 G HA2 -0.061 3.903 3.960 0.007 0.000 0.675 41 G HA3 -0.061 3.903 3.960 0.007 0.000 0.675 41 G C -0.305 174.616 174.900 0.035 0.000 1.339 41 G CA -0.145 44.975 45.100 0.033 0.000 0.866 41 G HN 0.080 nan 8.290 nan 0.000 0.616 42 Q N 0.308 120.128 119.800 0.034 0.000 2.297 42 Q HA -0.168 4.176 4.340 0.007 0.000 0.208 42 Q C 2.708 178.719 176.000 0.018 0.000 0.981 42 Q CA 1.675 57.499 55.803 0.034 0.000 0.876 42 Q CB -0.047 28.718 28.738 0.044 0.000 0.921 42 Q HN 0.731 nan 8.270 nan 0.000 0.446 43 K N 0.339 120.746 120.400 0.011 0.000 1.985 43 K HA -0.121 4.203 4.320 0.007 0.000 0.210 43 K C 2.015 178.597 176.600 -0.030 0.000 1.047 43 K CA 1.621 57.904 56.287 -0.006 0.000 0.932 43 K CB -0.703 31.794 32.500 -0.005 0.000 0.716 43 K HN 0.122 nan 8.250 nan 0.000 0.439 44 A N 1.765 124.574 122.820 -0.017 0.000 1.898 44 A HA -0.035 4.289 4.320 0.007 0.000 0.216 44 A C 2.612 180.189 177.584 -0.012 0.000 1.181 44 A CA 1.562 53.572 52.037 -0.044 0.000 0.620 44 A CB -0.724 18.307 19.000 0.051 0.000 0.819 44 A HN 0.136 nan 8.150 nan 0.000 0.442 45 V N 0.157 120.105 119.914 0.056 0.000 2.237 45 V HA -0.281 3.843 4.120 0.007 0.000 0.245 45 V C 2.542 178.617 176.094 -0.032 0.000 1.046 45 V CA 2.058 64.395 62.300 0.062 0.000 1.007 45 V CB -0.907 30.930 31.823 0.024 0.000 0.638 45 V HN 0.579 nan 8.190 nan 0.000 0.445 46 L N -0.239 120.949 121.223 -0.058 0.000 2.129 46 L HA -0.254 4.091 4.340 0.007 0.000 0.212 46 L C 2.592 179.408 176.870 -0.091 0.000 1.087 46 L CA 1.727 56.516 54.840 -0.085 0.000 0.757 46 L CB -0.434 41.609 42.059 -0.028 0.000 0.896 46 L HN 0.392 nan 8.230 nan 0.000 0.434 47 E N -1.005 119.125 120.200 -0.117 0.000 2.072 47 E HA -0.169 4.185 4.350 0.007 0.000 0.190 47 E C 2.184 178.668 176.600 -0.193 0.000 0.982 47 E CA 1.056 57.355 56.400 -0.169 0.000 0.803 47 E CB 0.042 29.598 29.700 -0.240 0.000 0.755 47 E HN 0.421 nan 8.360 nan 0.000 0.453 48 H N -0.204 118.831 119.070 -0.059 0.000 2.270 48 H HA -0.118 4.442 4.556 0.007 0.000 0.299 48 H C 1.952 177.232 175.328 -0.080 0.000 1.077 48 H CA 1.362 57.374 56.048 -0.060 0.000 1.294 48 H CB -0.452 29.273 29.762 -0.061 0.000 1.371 48 H HN 0.157 nan 8.280 nan 0.000 0.491 49 L N 1.041 122.255 121.223 -0.015 0.000 2.103 49 L HA -0.223 4.121 4.340 0.007 0.000 0.215 49 L C 2.645 179.480 176.870 -0.058 0.000 1.080 49 L CA 1.400 56.159 54.840 -0.135 0.000 0.764 49 L CB -0.982 40.845 42.059 -0.387 0.000 0.890 49 L HN 0.190 nan 8.230 nan 0.000 0.435 50 R N -0.799 119.676 120.500 -0.042 0.000 2.066 50 R HA -0.108 4.236 4.340 0.007 0.000 0.232 50 R C 2.368 178.670 176.300 0.002 0.000 1.131 50 R CA 1.284 57.380 56.100 -0.006 0.000 0.955 50 R CB -0.197 30.090 30.300 -0.021 0.000 0.851 50 R HN 0.290 nan 8.270 nan 0.000 0.432 51 I N 0.461 121.031 120.570 -0.001 0.000 2.286 51 I HA -0.278 3.897 4.170 0.007 0.000 0.248 51 I C 1.605 177.734 176.117 0.019 0.000 1.115 51 I CA 0.765 62.072 61.300 0.011 0.000 1.392 51 I CB -0.043 37.972 38.000 0.026 0.000 1.065 51 I HN 0.172 nan 8.210 nan 0.000 0.418 52 L N 0.136 121.373 121.223 0.023 0.000 2.156 52 L HA -0.140 4.204 4.340 0.007 0.000 0.208 52 L C 2.381 179.265 176.870 0.024 0.000 1.095 52 L CA 1.573 56.425 54.840 0.021 0.000 0.770 52 L CB -0.915 41.154 42.059 0.017 0.000 0.914 52 L HN 0.243 nan 8.230 nan 0.000 0.439 53 E N -0.360 119.861 120.200 0.035 0.000 2.106 53 E HA -0.194 4.161 4.350 0.007 0.000 0.192 53 E C 1.905 178.519 176.600 0.023 0.000 0.984 53 E CA 0.991 57.417 56.400 0.043 0.000 0.806 53 E CB 0.161 29.902 29.700 0.068 0.000 0.750 53 E HN 0.513 nan 8.360 nan 0.000 0.458 54 E N -0.307 119.903 120.200 0.017 0.000 2.152 54 E HA -0.082 4.272 4.350 0.007 0.000 0.192 54 E C 1.525 178.127 176.600 0.005 0.000 0.983 54 E CA 0.684 57.089 56.400 0.009 0.000 0.818 54 E CB 0.070 29.774 29.700 0.006 0.000 0.758 54 E HN 0.241 nan 8.360 nan 0.000 0.467 55 A N 0.456 123.279 122.820 0.006 0.000 2.276 55 A HA 0.255 4.580 4.320 0.007 0.000 0.212 55 A C 1.538 179.121 177.584 -0.001 0.000 1.230 55 A CA 0.700 52.738 52.037 0.001 0.000 0.844 55 A CB -0.529 18.472 19.000 0.002 0.000 0.860 55 A HN 0.305 nan 8.150 nan 0.000 0.486 56 G N -1.129 107.672 108.800 0.002 0.000 2.153 56 G HA2 -0.278 3.686 3.960 0.007 0.000 0.252 56 G HA3 -0.278 3.686 3.960 0.007 0.000 0.252 56 G C 0.711 175.608 174.900 -0.005 0.000 0.994 56 G CA 0.662 45.761 45.100 -0.002 0.000 0.698 56 G HN 0.483 nan 8.290 nan 0.000 0.521 57 L N -0.433 120.790 121.223 0.000 0.000 2.298 57 L HA 0.426 4.771 4.340 0.007 0.000 0.209 57 L C 1.763 178.636 176.870 0.004 0.000 1.084 57 L CA 0.957 55.795 54.840 -0.004 0.000 0.816 57 L CB -0.142 41.915 42.059 -0.003 0.000 0.967 57 L HN 0.604 nan 8.230 nan 0.000 0.460 58 I N -1.660 118.924 120.570 0.023 0.000 3.108 58 I HA 0.516 4.690 4.170 0.007 0.000 0.312 58 I C -1.043 175.101 176.117 0.045 0.000 1.095 58 I CA -0.702 60.626 61.300 0.045 0.000 1.000 58 I CB 2.427 40.478 38.000 0.084 0.000 1.229 58 I HN 0.024 nan 8.210 nan 0.000 0.454 59 E N 1.918 122.140 120.200 0.036 0.000 2.410 59 E HA 0.667 5.021 4.350 0.007 0.000 0.269 59 E C -1.366 175.178 176.600 -0.092 0.000 0.937 59 E CA -0.990 55.402 56.400 -0.013 0.000 0.793 59 E CB 1.987 31.658 29.700 -0.048 0.000 1.314 59 E HN 0.730 nan 8.360 nan 0.000 0.447 60 S N 0.643 116.203 115.700 -0.233 0.000 2.536 60 S HA 0.736 5.210 4.470 0.007 0.000 0.298 60 S C -0.476 173.808 174.600 -0.526 0.000 1.083 60 S CA -1.159 56.701 58.200 -0.567 0.000 0.995 60 S CB 1.591 64.351 63.200 -0.732 0.000 1.058 60 S HN 0.424 nan 8.310 nan 0.000 0.488 61 R N 0.868 120.886 120.500 -0.804 0.000 2.807 61 R HA 0.668 5.013 4.340 0.007 0.000 0.276 61 R C -1.334 174.540 176.300 -0.710 0.000 0.979 61 R CA -0.959 54.711 56.100 -0.716 0.000 0.928 61 R CB 1.770 31.611 30.300 -0.766 0.000 1.191 61 R HN 0.606 nan 8.270 nan 0.000 0.471 62 V N 1.747 121.449 119.914 -0.353 0.000 2.394 62 V HA 0.284 4.408 4.120 0.007 0.000 0.282 62 V C -0.188 175.891 176.094 -0.025 0.000 1.031 62 V CA -0.606 61.594 62.300 -0.168 0.000 0.881 62 V CB 1.600 33.369 31.823 -0.091 0.000 0.982 62 V HN 0.573 nan 8.190 nan 0.000 0.451 63 E N 4.126 124.405 120.200 0.132 0.000 2.155 63 E HA 0.389 4.743 4.350 0.007 0.000 0.264 63 E C -0.532 176.156 176.600 0.146 0.000 0.886 63 E CA -0.365 56.156 56.400 0.202 0.000 0.752 63 E CB 1.174 31.096 29.700 0.371 0.000 1.133 63 E HN 0.528 nan 8.360 nan 0.000 0.414 64 K N 3.442 123.896 120.400 0.089 0.000 2.106 64 K HA 0.599 4.923 4.320 0.007 0.000 0.246 64 K C -1.039 175.595 176.600 0.056 0.000 0.987 64 K CA -0.978 55.348 56.287 0.065 0.000 0.904 64 K CB 1.041 33.565 32.500 0.041 0.000 1.071 64 K HN 0.549 nan 8.250 nan 0.000 0.453 65 I N 3.226 123.820 120.570 0.040 0.000 2.649 65 I HA 0.254 4.428 4.170 0.007 0.000 0.289 65 I C -2.610 173.517 176.117 0.017 0.000 1.222 65 I CA -2.040 59.276 61.300 0.026 0.000 1.046 65 I CB 1.661 39.675 38.000 0.022 0.000 1.272 65 I HN 0.483 nan 8.210 nan 0.000 0.425 66 P HA -0.003 nan 4.420 nan 0.000 0.270 66 P C -0.195 177.110 177.300 0.008 0.000 1.167 66 P CA 0.698 63.804 63.100 0.010 0.000 0.759 66 P CB 0.198 31.902 31.700 0.007 0.000 0.777 67 R N -1.318 119.186 120.500 0.007 0.000 4.016 67 R HA -0.170 4.175 4.340 0.007 0.000 0.385 67 R C 0.761 177.065 176.300 0.006 0.000 1.158 67 R CA 1.214 57.317 56.100 0.005 0.000 1.117 67 R CB -2.441 27.861 30.300 0.003 0.000 1.635 67 R HN 0.712 nan 8.270 nan 0.000 0.560 68 G N 0.217 109.022 108.800 0.009 0.000 2.571 68 G HA2 0.585 4.549 3.960 0.007 0.000 0.304 68 G HA3 0.585 4.549 3.960 0.007 0.000 0.304 68 G C -0.309 174.603 174.900 0.020 0.000 1.314 68 G CA -0.906 44.200 45.100 0.011 0.000 0.975 68 G HN 0.205 nan 8.290 nan 0.000 0.485 69 R N 1.485 121.998 120.500 0.022 0.000 2.980 69 R HA 0.203 4.547 4.340 0.007 0.000 0.285 69 R C -1.614 174.713 176.300 0.044 0.000 1.072 69 R CA -0.403 55.715 56.100 0.031 0.000 1.203 69 R CB -0.254 30.067 30.300 0.034 0.000 1.163 69 R HN 0.265 nan 8.270 nan 0.000 0.545 70 P HA -0.068 nan 4.420 nan 0.000 0.219 70 P C -0.605 176.750 177.300 0.091 0.000 1.154 70 P CA 0.298 63.430 63.100 0.054 0.000 0.826 70 P CB 0.170 31.892 31.700 0.036 0.000 0.795 71 R N 0.507 121.076 120.500 0.115 0.000 2.002 71 R HA -0.154 4.190 4.340 0.007 0.000 0.346 71 R C 0.055 176.490 176.300 0.225 0.000 1.193 71 R CA 0.838 57.062 56.100 0.207 0.000 1.111 71 R CB -0.844 29.601 30.300 0.242 0.000 3.159 71 R HN 0.441 nan 8.270 nan 0.000 0.494 72 K N 3.437 123.922 120.400 0.141 0.000 2.156 72 K HA 0.540 4.864 4.320 0.007 0.000 0.254 72 K C -0.697 175.809 176.600 -0.157 0.000 0.950 72 K CA -0.821 55.411 56.287 -0.093 0.000 0.849 72 K CB 1.336 33.700 32.500 -0.226 0.000 1.100 72 K HN 0.402 nan 8.250 nan 0.000 0.434 73 Y N -0.612 119.406 120.300 -0.470 0.000 2.562 73 Y HA 0.567 5.121 4.550 0.007 0.000 0.343 73 Y C -1.507 174.049 175.900 -0.574 0.000 1.025 73 Y CA -1.440 56.316 58.100 -0.574 0.000 1.082 73 Y CB 0.984 38.844 38.460 -1.000 0.000 1.264 73 Y HN 0.493 nan 8.280 nan 0.000 0.478 74 Y N 2.806 123.125 120.300 0.033 0.000 2.509 74 Y HA 0.760 5.314 4.550 0.007 0.000 0.341 74 Y C 0.059 176.003 175.900 0.072 0.000 1.038 74 Y CA -1.194 56.914 58.100 0.014 0.000 1.089 74 Y CB 2.330 40.806 38.460 0.027 0.000 1.241 74 Y HN 0.793 nan 8.280 nan 0.000 0.468 75 M N 1.441 121.142 119.600 0.168 0.000 2.643 75 M HA 0.523 5.007 4.480 0.007 0.000 0.276 75 M C -1.869 174.472 176.300 0.069 0.000 1.200 75 M CA -0.925 54.445 55.300 0.116 0.000 0.863 75 M CB 1.766 34.427 32.600 0.101 0.000 1.711 75 M HN 0.259 nan 8.290 nan 0.000 0.492 76 I N 1.884 122.478 120.570 0.040 0.000 2.752 76 I HA 0.079 4.253 4.170 0.007 0.000 0.287 76 I C 0.665 176.784 176.117 0.003 0.000 1.188 76 I CA 0.218 61.525 61.300 0.011 0.000 1.427 76 I CB 0.312 38.304 38.000 -0.013 0.000 1.365 76 I HN 0.820 nan 8.210 nan 0.000 0.585 77 K N 4.669 125.065 120.400 -0.007 0.000 2.504 77 K HA -0.115 4.210 4.320 0.007 0.000 0.278 77 K C 0.142 176.729 176.600 -0.022 0.000 1.025 77 K CA 0.072 56.350 56.287 -0.016 0.000 1.093 77 K CB 0.281 32.768 32.500 -0.021 0.000 0.873 77 K HN 0.364 nan 8.250 nan 0.000 0.483 78 K N 2.384 122.775 120.400 -0.016 0.000 2.511 78 K HA -0.066 4.259 4.320 0.007 0.000 0.280 78 K C 0.895 177.481 176.600 -0.024 0.000 1.008 78 K CA 1.638 57.916 56.287 -0.014 0.000 1.050 78 K CB 0.189 32.685 32.500 -0.008 0.000 0.889 78 K HN 0.796 nan 8.250 nan 0.000 0.484 79 G N 2.748 111.532 108.800 -0.027 0.000 2.184 79 G HA2 -0.309 3.656 3.960 0.007 0.000 0.264 79 G HA3 -0.309 3.656 3.960 0.007 0.000 0.264 79 G C -0.048 174.801 174.900 -0.085 0.000 0.975 79 G CA 0.291 45.367 45.100 -0.039 0.000 0.642 79 G HN 0.591 nan 8.290 nan 0.000 0.536 80 L N 1.105 122.274 121.223 -0.091 0.000 2.485 80 L HA 0.593 4.937 4.340 0.007 0.000 0.275 80 L C 0.275 177.006 176.870 -0.232 0.000 1.207 80 L CA 0.140 54.896 54.840 -0.140 0.000 0.855 80 L CB 0.399 42.400 42.059 -0.097 0.000 1.114 80 L HN 0.186 nan 8.230 nan 0.000 0.485 81 R N 6.065 126.330 120.500 -0.393 0.000 2.507 81 R HA 0.475 4.819 4.340 0.007 0.000 0.298 81 R C -1.648 174.387 176.300 -0.441 0.000 1.087 81 R CA -0.622 55.129 56.100 -0.582 0.000 0.917 81 R CB 1.183 30.645 30.300 -1.396 0.000 1.173 81 R HN 0.639 nan 8.270 nan 0.000 0.472 82 L N 1.134 122.229 121.223 -0.212 0.000 2.362 82 L HA 0.524 4.868 4.340 0.007 0.000 0.275 82 L C -0.712 176.137 176.870 -0.036 0.000 0.998 82 L CA -0.206 54.576 54.840 -0.097 0.000 0.820 82 L CB 1.981 44.002 42.059 -0.064 0.000 1.270 82 L HN 0.551 nan 8.230 nan 0.000 0.415 83 E N 4.421 124.630 120.200 0.015 0.000 2.256 83 E HA 0.561 4.915 4.350 0.007 0.000 0.268 83 E C -1.582 175.050 176.600 0.052 0.000 0.877 83 E CA -0.558 55.872 56.400 0.049 0.000 0.757 83 E CB 1.869 31.628 29.700 0.099 0.000 1.183 83 E HN 0.602 nan 8.360 nan 0.000 0.418 84 I N 4.482 125.089 120.570 0.060 0.000 2.436 84 I HA 0.305 4.480 4.170 0.007 0.000 0.289 84 I C -1.240 174.946 176.117 0.115 0.000 1.010 84 I CA -0.857 60.491 61.300 0.081 0.000 1.098 84 I CB 1.150 39.201 38.000 0.086 0.000 1.266 84 I HN 0.277 nan 8.210 nan 0.000 0.434 85 L N 7.126 128.434 121.223 0.143 0.000 2.365 85 L HA 0.581 4.925 4.340 0.007 0.000 0.273 85 L C -0.708 176.299 176.870 0.227 0.000 1.000 85 L CA -0.581 54.344 54.840 0.142 0.000 0.819 85 L CB 1.868 43.987 42.059 0.100 0.000 1.284 85 L HN 0.447 nan 8.230 nan 0.000 0.418 86 L N 2.811 124.113 121.223 0.130 0.000 2.409 86 L HA 0.732 5.076 4.340 0.007 0.000 0.272 86 L C -0.514 176.362 176.870 0.010 0.000 0.980 86 L CA -0.027 54.845 54.840 0.053 0.000 0.826 86 L CB 2.084 44.082 42.059 -0.103 0.000 1.268 86 L HN 0.855 nan 8.230 nan 0.000 0.407 87 T N 0.377 114.937 114.554 0.010 0.000 2.804 87 T HA 0.526 4.881 4.350 0.007 0.000 0.290 87 T C -2.387 172.303 174.700 -0.015 0.000 1.099 87 T CA -1.340 60.757 62.100 -0.005 0.000 1.011 87 T CB 1.724 70.600 68.868 0.012 0.000 1.291 87 T HN 0.299 nan 8.240 nan 0.000 0.523 88 P HA 0.050 nan 4.420 nan 0.000 0.226 88 P C 0.932 178.233 177.300 0.001 0.000 1.146 88 P CA 1.193 64.285 63.100 -0.014 0.000 0.773 88 P CB -0.055 31.639 31.700 -0.011 0.000 0.772 89 T N -6.224 108.338 114.554 0.014 0.000 3.144 89 T HA 0.367 4.722 4.350 0.007 0.000 0.290 89 T C -0.151 174.577 174.700 0.048 0.000 0.966 89 T CA -0.295 61.821 62.100 0.027 0.000 0.907 89 T CB -0.187 68.694 68.868 0.022 0.000 1.152 89 T HN -0.132 nan 8.240 nan 0.000 0.532 90 L N 1.323 122.585 121.223 0.064 0.000 2.464 90 L HA 0.819 5.163 4.340 0.007 0.000 0.266 90 L C -2.266 174.716 176.870 0.186 0.000 0.965 90 L CA -1.233 53.669 54.840 0.102 0.000 0.833 90 L CB 2.167 44.271 42.059 0.075 0.000 1.296 90 L HN 0.211 nan 8.230 nan 0.000 0.405 91 F N 4.422 124.377 119.950 0.009 0.000 2.716 91 F HA 0.840 5.370 4.527 0.006 0.000 0.354 91 F C -0.193 175.614 175.800 0.012 0.000 1.168 91 F CA -0.592 57.414 58.000 0.010 0.000 1.045 91 F CB 1.359 40.365 39.000 0.009 0.000 1.311 91 F HN 0.555 nan 8.300 nan 0.000 0.477 92 G N 2.089 110.950 108.800 0.101 0.000 2.649 92 G HA2 0.611 4.575 3.960 0.007 0.000 0.290 92 G HA3 0.611 4.575 3.960 0.007 0.000 0.290 92 G C -1.784 173.098 174.900 -0.030 0.000 1.426 92 G CA -0.611 44.462 45.100 -0.045 0.000 0.794 92 G HN 0.845 nan 8.290 nan 0.000 0.483 93 S N -0.676 114.999 115.700 -0.043 0.000 2.599 93 S HA 0.849 5.323 4.470 0.007 0.000 0.287 93 S C -1.370 173.242 174.600 0.019 0.000 1.105 93 S CA -0.851 57.343 58.200 -0.008 0.000 0.899 93 S CB 2.934 66.111 63.200 -0.038 0.000 1.100 93 S HN 0.557 nan 8.310 nan 0.000 0.482 94 E N 0.712 120.945 120.200 0.055 0.000 2.292 94 E HA 0.409 4.763 4.350 0.007 0.000 0.272 94 E C -1.689 174.983 176.600 0.120 0.000 0.881 94 E CA -0.362 56.100 56.400 0.103 0.000 0.754 94 E CB 2.362 32.153 29.700 0.151 0.000 1.201 94 E HN 0.781 nan 8.360 nan 0.000 0.425 95 M N 4.070 123.740 119.600 0.117 0.000 2.190 95 M HA 0.391 4.875 4.480 0.007 0.000 0.312 95 M C -1.793 174.591 176.300 0.139 0.000 0.990 95 M CA -0.613 54.720 55.300 0.055 0.000 0.927 95 M CB 0.944 33.553 32.600 0.015 0.000 1.571 95 M HN 0.524 nan 8.290 nan 0.000 0.427 96 Y N 0.796 121.092 120.300 -0.007 0.000 2.625 96 Y HA 0.691 5.246 4.550 0.008 0.000 0.338 96 Y C -1.321 174.574 175.900 -0.009 0.000 1.123 96 Y CA -1.235 56.860 58.100 -0.009 0.000 1.046 96 Y CB 1.097 39.551 38.460 -0.010 0.000 1.299 96 Y HN 0.413 nan 8.280 nan 0.000 0.464 97 E N 1.567 121.841 120.200 0.124 0.000 2.197 97 E HA 0.485 4.839 4.350 0.007 0.000 0.281 97 E C -0.698 175.971 176.600 0.114 0.000 0.995 97 E CA -0.607 55.813 56.400 0.033 0.000 0.808 97 E CB 1.857 31.576 29.700 0.031 0.000 1.093 97 E HN 0.837 nan 8.360 nan 0.000 0.394 98 A N 3.802 126.638 122.820 0.027 0.000 2.476 98 A HA 0.148 4.472 4.320 0.007 0.000 0.275 98 A C 1.029 178.630 177.584 0.027 0.000 1.133 98 A CA 0.657 52.727 52.037 0.056 0.000 0.797 98 A CB -0.088 18.918 19.000 0.009 0.000 1.081 98 A HN 0.803 nan 8.150 nan 0.000 0.510 99 K N 1.273 121.688 120.400 0.026 0.000 1.059 99 K HA -0.104 4.220 4.320 0.007 0.000 0.108 99 K C 1.264 177.868 176.600 0.006 0.000 2.387 99 K CA 0.904 57.191 56.287 0.001 0.000 1.035 99 K CB -1.209 31.294 32.500 0.006 0.000 2.669 99 K HN 0.877 nan 8.250 nan 0.000 0.330 100 G N 1.704 110.525 108.800 0.034 0.000 2.534 100 G HA2 0.141 4.105 3.960 0.007 0.000 0.217 100 G HA3 0.141 4.105 3.960 0.007 0.000 0.217 100 G C 0.407 175.309 174.900 0.003 0.000 1.128 100 G CA 0.951 46.066 45.100 0.025 0.000 0.784 100 G HN 0.050 nan 8.290 nan 0.000 0.542 101 V N 1.794 121.714 119.914 0.011 0.000 2.432 101 V HA 0.346 4.470 4.120 0.007 0.000 0.275 101 V C 0.475 176.533 176.094 -0.060 0.000 1.043 101 V CA -1.193 61.094 62.300 -0.023 0.000 0.925 101 V CB 1.377 33.207 31.823 0.013 0.000 0.985 101 V HN 0.161 nan 8.190 nan 0.000 0.466 102 R N 3.899 124.363 120.500 -0.060 0.000 2.734 102 R HA 0.166 4.511 4.340 0.007 0.000 0.266 102 R C 0.149 176.387 176.300 -0.103 0.000 1.044 102 R CA -0.393 55.666 56.100 -0.068 0.000 1.128 102 R CB 0.640 30.915 30.300 -0.042 0.000 1.010 102 R HN 0.680 nan 8.270 nan 0.000 0.461 103 K N 0.963 121.293 120.400 -0.117 0.000 2.262 103 K HA 0.183 4.507 4.320 0.007 0.000 0.282 103 K C -0.201 176.389 176.600 -0.017 0.000 1.066 103 K CA -0.449 55.732 56.287 -0.177 0.000 0.901 103 K CB 1.061 33.416 32.500 -0.241 0.000 1.089 103 K HN 0.574 nan 8.250 nan 0.000 0.476 104 S N 1.955 117.688 115.700 0.055 0.000 2.730 104 S HA 0.437 4.912 4.470 0.007 0.000 0.284 104 S C -1.791 172.901 174.600 0.153 0.000 1.153 104 S CA -1.286 56.970 58.200 0.094 0.000 0.995 104 S CB 1.202 64.456 63.200 0.090 0.000 1.058 104 S HN 0.308 nan 8.310 nan 0.000 0.552 105 P HA -0.082 nan 4.420 nan 0.000 0.217 105 P C 1.221 178.632 177.300 0.184 0.000 1.150 105 P CA 1.085 64.263 63.100 0.129 0.000 0.832 105 P CB -0.052 31.706 31.700 0.097 0.000 0.787 106 E N -1.094 119.239 120.200 0.221 0.000 2.153 106 E HA -0.224 4.130 4.350 0.007 0.000 0.194 106 E C 2.046 178.855 176.600 0.350 0.000 0.988 106 E CA 1.179 57.788 56.400 0.349 0.000 0.811 106 E CB -1.264 28.564 29.700 0.214 0.000 0.746 106 E HN 0.419 nan 8.360 nan 0.000 0.466 107 Y N 1.925 122.313 120.300 0.146 0.000 2.220 107 Y HA -0.130 4.425 4.550 0.007 0.000 0.291 107 Y C 2.306 178.267 175.900 0.103 0.000 1.129 107 Y CA 1.751 59.922 58.100 0.118 0.000 1.161 107 Y CB 0.085 38.589 38.460 0.073 0.000 0.997 107 Y HN -0.081 nan 8.280 nan 0.000 0.522 108 E N 0.303 120.644 120.200 0.235 0.000 2.077 108 E HA -0.232 4.122 4.350 0.007 0.000 0.193 108 E C 2.292 178.883 176.600 -0.016 0.000 0.989 108 E CA 1.472 57.929 56.400 0.095 0.000 0.800 108 E CB -0.265 29.510 29.700 0.125 0.000 0.746 108 E HN 0.569 nan 8.360 nan 0.000 0.452 109 Q N -0.710 119.087 119.800 -0.005 0.000 2.096 109 Q HA -0.192 4.152 4.340 0.007 0.000 0.204 109 Q C 2.034 177.890 176.000 -0.240 0.000 0.982 109 Q CA 1.482 57.188 55.803 -0.162 0.000 0.850 109 Q CB -0.153 28.393 28.738 -0.320 0.000 0.901 109 Q HN 0.336 nan 8.270 nan 0.000 0.422 110 A N 0.993 123.778 122.820 -0.058 0.000 1.902 110 A HA -0.199 4.125 4.320 0.007 0.000 0.217 110 A C 1.989 179.499 177.584 -0.125 0.000 1.181 110 A CA 1.498 53.537 52.037 0.003 0.000 0.623 110 A CB -0.464 18.645 19.000 0.182 0.000 0.818 110 A HN 0.242 nan 8.150 nan 0.000 0.443 111 K N -0.645 119.624 120.400 -0.219 0.000 2.103 111 K HA -0.212 4.112 4.320 0.007 0.000 0.207 111 K C 1.977 178.504 176.600 -0.123 0.000 1.048 111 K CA 1.851 58.008 56.287 -0.217 0.000 0.930 111 K CB -0.096 32.255 32.500 -0.249 0.000 0.716 111 K HN 0.632 nan 8.250 nan 0.000 0.444 112 E N 0.157 120.287 120.200 -0.117 0.000 2.158 112 E HA -0.047 4.308 4.350 0.007 0.000 0.191 112 E C 1.867 178.408 176.600 -0.099 0.000 0.982 112 E CA 0.338 56.681 56.400 -0.094 0.000 0.823 112 E CB 0.185 29.829 29.700 -0.093 0.000 0.766 112 E HN 0.225 nan 8.360 nan 0.000 0.468 113 L N 0.355 121.501 121.223 -0.128 0.000 2.217 113 L HA -0.078 4.266 4.340 0.007 0.000 0.211 113 L C 2.097 178.927 176.870 -0.067 0.000 1.107 113 L CA 0.631 55.404 54.840 -0.112 0.000 0.783 113 L CB -0.110 41.860 42.059 -0.149 0.000 0.919 113 L HN 0.227 nan 8.230 nan 0.000 0.442 114 I N -0.488 120.044 120.570 -0.062 0.000 2.439 114 I HA -0.173 4.001 4.170 0.007 0.000 0.251 114 I C 1.772 177.867 176.117 -0.037 0.000 1.139 114 I CA 0.885 62.159 61.300 -0.042 0.000 1.438 114 I CB -0.051 37.921 38.000 -0.048 0.000 1.085 114 I HN 0.139 nan 8.210 nan 0.000 0.427 115 K N 0.769 121.143 120.400 -0.043 0.000 2.358 115 K HA 0.187 4.511 4.320 0.007 0.000 0.197 115 K C 0.687 177.269 176.600 -0.030 0.000 1.025 115 K CA 0.093 56.360 56.287 -0.033 0.000 1.104 115 K CB 0.022 32.503 32.500 -0.032 0.000 0.855 115 K HN 0.278 nan 8.250 nan 0.000 0.531 116 S N 0.438 116.116 115.700 -0.035 0.000 2.592 116 S HA 0.132 4.607 4.470 0.007 0.000 0.271 116 S C 0.722 175.308 174.600 -0.024 0.000 1.326 116 S CA -0.460 57.721 58.200 -0.032 0.000 1.024 116 S CB 1.112 64.288 63.200 -0.040 0.000 0.921 116 S HN 0.165 nan 8.310 nan 0.000 0.527 117 Q N 0.083 119.871 119.800 -0.020 0.000 2.329 117 Q HA 0.159 4.504 4.340 0.007 0.000 0.208 117 Q C -0.312 175.679 176.000 -0.014 0.000 0.934 117 Q CA -0.018 55.775 55.803 -0.015 0.000 0.951 117 Q CB -0.065 28.665 28.738 -0.013 0.000 1.017 117 Q HN 0.624 nan 8.270 nan 0.000 0.490 118 E N 2.601 122.791 120.200 -0.017 0.000 2.404 118 E HA 0.061 4.415 4.350 0.007 0.000 0.261 118 E C -2.215 174.378 176.600 -0.011 0.000 1.074 118 E CA -1.989 54.401 56.400 -0.015 0.000 0.917 118 E CB 0.401 30.089 29.700 -0.020 0.000 0.965 118 E HN 0.025 nan 8.360 nan 0.000 0.433 119 P HA 0.019 nan 4.420 nan 0.000 0.271 119 P C 0.580 177.877 177.300 -0.004 0.000 1.216 119 P CA -0.190 62.907 63.100 -0.006 0.000 0.771 119 P CB 0.647 32.344 31.700 -0.005 0.000 0.864 120 I N 2.448 123.016 120.570 -0.002 0.000 2.271 120 I HA -0.341 3.833 4.170 0.007 0.000 0.252 120 I C 1.655 177.773 176.117 0.002 0.000 1.043 120 I CA 2.169 63.469 61.300 0.000 0.000 1.337 120 I CB -1.426 36.575 38.000 0.001 0.000 1.024 120 I HN 0.586 nan 8.210 nan 0.000 0.437 121 N N -1.170 117.530 118.700 0.001 0.000 2.279 121 N HA 0.197 4.941 4.740 0.007 0.000 0.226 121 N C 0.667 176.178 175.510 0.001 0.000 1.126 121 N CA 0.017 53.068 53.050 0.002 0.000 0.846 121 N CB 0.561 39.049 38.487 0.003 0.000 1.050 121 N HN 0.213 nan 8.380 nan 0.000 0.502 122 V N -0.457 119.456 119.914 -0.001 0.000 3.431 122 V HA 0.055 4.179 4.120 0.007 0.000 0.255 122 V C 2.187 178.278 176.094 -0.005 0.000 1.403 122 V CA 0.212 62.510 62.300 -0.004 0.000 1.101 122 V CB 0.355 32.174 31.823 -0.007 0.000 0.891 122 V HN 0.177 nan 8.190 nan 0.000 0.446 123 K N 0.504 120.901 120.400 -0.005 0.000 1.985 123 K HA -0.133 4.191 4.320 0.007 0.000 0.210 123 K C 2.266 178.869 176.600 0.006 0.000 1.047 123 K CA 1.644 57.928 56.287 -0.005 0.000 0.932 123 K CB -0.117 32.379 32.500 -0.006 0.000 0.716 123 K HN 0.167 nan 8.250 nan 0.000 0.439 124 M N 0.568 120.174 119.600 0.010 0.000 2.202 124 M HA -0.164 4.320 4.480 0.007 0.000 0.262 124 M C 2.221 178.535 176.300 0.024 0.000 1.063 124 M CA 1.495 56.806 55.300 0.019 0.000 1.097 124 M CB -0.827 31.783 32.600 0.017 0.000 1.382 124 M HN 0.237 nan 8.290 nan 0.000 0.413 125 R N 0.383 120.894 120.500 0.017 0.000 2.075 125 R HA -0.081 4.263 4.340 0.007 0.000 0.226 125 R C 1.957 178.272 176.300 0.026 0.000 1.114 125 R CA 1.098 57.209 56.100 0.018 0.000 0.972 125 R CB 0.040 30.345 30.300 0.008 0.000 0.869 125 R HN 0.374 nan 8.270 nan 0.000 0.437 126 E N 0.386 120.597 120.200 0.018 0.000 2.070 126 E HA -0.226 4.128 4.350 0.007 0.000 0.197 126 E C 1.931 178.566 176.600 0.059 0.000 1.004 126 E CA 1.215 57.627 56.400 0.020 0.000 0.805 126 E CB -0.002 29.690 29.700 -0.013 0.000 0.744 126 E HN 0.190 nan 8.360 nan 0.000 0.451 127 L N 0.576 121.835 121.223 0.060 0.000 2.017 127 L HA -0.168 4.176 4.340 0.007 0.000 0.208 127 L C 2.451 179.404 176.870 0.139 0.000 1.073 127 L CA 1.912 56.816 54.840 0.107 0.000 0.745 127 L CB -1.538 40.563 42.059 0.069 0.000 0.894 127 L HN 0.092 nan 8.230 nan 0.000 0.432 128 A N -0.775 122.101 122.820 0.092 0.000 1.948 128 A HA -0.214 4.110 4.320 0.007 0.000 0.220 128 A C 2.124 179.779 177.584 0.117 0.000 1.177 128 A CA 1.633 53.722 52.037 0.088 0.000 0.636 128 A CB -0.355 18.678 19.000 0.054 0.000 0.815 128 A HN 0.443 nan 8.150 nan 0.000 0.449 129 E N -1.095 119.175 120.200 0.117 0.000 2.072 129 E HA -0.141 4.214 4.350 0.007 0.000 0.191 129 E C 1.770 178.507 176.600 0.228 0.000 0.985 129 E CA 0.982 57.461 56.400 0.131 0.000 0.801 129 E CB -0.561 29.195 29.700 0.092 0.000 0.750 129 E HN 0.654 nan 8.360 nan 0.000 0.452 130 F N 1.496 121.476 119.950 0.050 0.000 2.171 130 F HA -0.159 4.373 4.527 0.007 0.000 0.300 130 F C 2.151 177.984 175.800 0.055 0.000 1.090 130 F CA 0.634 58.661 58.000 0.045 0.000 1.293 130 F CB -0.348 38.665 39.000 0.022 0.000 1.013 130 F HN 0.004 nan 8.300 nan 0.000 0.486 131 L N 0.259 121.542 121.223 0.100 0.000 2.012 131 L HA -0.232 4.112 4.340 0.007 0.000 0.210 131 L C 2.473 179.342 176.870 -0.001 0.000 1.073 131 L CA 2.511 57.343 54.840 -0.013 0.000 0.748 131 L CB -1.418 40.668 42.059 0.046 0.000 0.891 131 L HN 0.387 nan 8.230 nan 0.000 0.431 132 H N -1.272 117.789 119.070 -0.015 0.000 2.387 132 H HA -0.138 4.422 4.556 0.007 0.000 0.299 132 H C 2.181 177.487 175.328 -0.036 0.000 1.090 132 H CA 1.852 57.892 56.048 -0.014 0.000 1.332 132 H CB 0.122 29.890 29.762 0.010 0.000 1.386 132 H HN 0.381 nan 8.280 nan 0.000 0.516 133 E N 0.646 120.874 120.200 0.045 0.000 2.072 133 E HA -0.121 4.233 4.350 0.007 0.000 0.191 133 E C 2.387 178.887 176.600 -0.167 0.000 0.985 133 E CA 0.926 57.300 56.400 -0.042 0.000 0.801 133 E CB -0.116 29.623 29.700 0.065 0.000 0.750 133 E HN 0.579 nan 8.360 nan 0.000 0.452 134 L N 0.658 121.714 121.223 -0.279 0.000 2.127 134 L HA -0.222 4.122 4.340 0.007 0.000 0.211 134 L C 2.059 178.821 176.870 -0.180 0.000 1.089 134 L CA 1.352 56.023 54.840 -0.282 0.000 0.757 134 L CB -0.441 41.393 42.059 -0.374 0.000 0.899 134 L HN 0.138 nan 8.230 nan 0.000 0.434 135 N N -0.957 117.637 118.700 -0.176 0.000 2.250 135 N HA -0.143 4.601 4.740 0.007 0.000 0.181 135 N C 1.803 177.219 175.510 -0.157 0.000 1.017 135 N CA 0.469 53.430 53.050 -0.148 0.000 0.866 135 N CB 0.102 38.505 38.487 -0.140 0.000 0.985 135 N HN 0.212 nan 8.380 nan 0.000 0.429 136 E N 1.060 121.131 120.200 -0.214 0.000 2.077 136 E HA -0.183 4.171 4.350 0.007 0.000 0.193 136 E C 1.922 178.460 176.600 -0.103 0.000 0.989 136 E CA 0.849 57.148 56.400 -0.169 0.000 0.800 136 E CB -0.097 29.490 29.700 -0.187 0.000 0.746 136 E HN 0.323 nan 8.360 nan 0.000 0.452 137 R N 0.410 120.851 120.500 -0.098 0.000 2.075 137 R HA -0.041 4.303 4.340 0.007 0.000 0.232 137 R C 2.495 178.759 176.300 -0.060 0.000 1.126 137 R CA 0.901 56.960 56.100 -0.067 0.000 0.963 137 R CB -0.185 30.076 30.300 -0.066 0.000 0.858 137 R HN 0.112 nan 8.270 nan 0.000 0.435 138 I N 0.427 120.956 120.570 -0.069 0.000 2.226 138 I HA -0.267 3.907 4.170 0.007 0.000 0.245 138 I C 2.392 178.483 176.117 -0.043 0.000 1.100 138 I CA 1.293 62.562 61.300 -0.051 0.000 1.374 138 I CB -0.243 37.728 38.000 -0.049 0.000 1.057 138 I HN 0.194 nan 8.210 nan 0.000 0.413 139 R N 0.574 121.043 120.500 -0.052 0.000 2.105 139 R HA -0.214 4.130 4.340 0.007 0.000 0.239 139 R C 2.150 178.429 176.300 -0.034 0.000 1.135 139 R CA 1.536 57.611 56.100 -0.042 0.000 0.967 139 R CB -0.347 29.923 30.300 -0.049 0.000 0.861 139 R HN 0.447 nan 8.270 nan 0.000 0.442 140 E N 0.283 120.461 120.200 -0.037 0.000 2.051 140 E HA -0.178 4.176 4.350 0.007 0.000 0.192 140 E C 1.873 178.459 176.600 -0.023 0.000 0.991 140 E CA 1.007 57.391 56.400 -0.028 0.000 0.799 140 E CB 0.032 29.716 29.700 -0.027 0.000 0.748 140 E HN 0.115 nan 8.360 nan 0.000 0.449 141 I N 0.808 121.363 120.570 -0.025 0.000 2.226 141 I HA -0.227 3.947 4.170 0.007 0.000 0.245 141 I C 2.171 178.277 176.117 -0.019 0.000 1.100 141 I CA 1.165 62.452 61.300 -0.022 0.000 1.374 141 I CB -0.649 37.336 38.000 -0.025 0.000 1.057 141 I HN 0.181 nan 8.210 nan 0.000 0.413 142 I N 0.119 120.678 120.570 -0.018 0.000 2.226 142 I HA -0.271 3.903 4.170 0.007 0.000 0.245 142 I C 2.378 178.488 176.117 -0.011 0.000 1.100 142 I CA 1.127 62.420 61.300 -0.013 0.000 1.374 142 I CB -0.162 37.832 38.000 -0.010 0.000 1.057 142 I HN 0.119 nan 8.210 nan 0.000 0.413 143 E N 0.535 120.727 120.200 -0.013 0.000 2.077 143 E HA -0.253 4.101 4.350 0.007 0.000 0.193 143 E C 1.974 178.567 176.600 -0.012 0.000 0.989 143 E CA 1.109 57.502 56.400 -0.012 0.000 0.800 143 E CB -0.163 29.529 29.700 -0.013 0.000 0.746 143 E HN 0.416 nan 8.360 nan 0.000 0.452 144 E N 0.452 120.644 120.200 -0.014 0.000 2.051 144 E HA -0.236 4.118 4.350 0.007 0.000 0.192 144 E C 2.013 178.605 176.600 -0.014 0.000 0.991 144 E CA 1.249 57.641 56.400 -0.014 0.000 0.799 144 E CB -0.012 29.679 29.700 -0.015 0.000 0.748 144 E HN 0.068 nan 8.360 nan 0.000 0.449 145 K N 0.640 121.031 120.400 -0.015 0.000 2.097 145 K HA -0.204 4.120 4.320 0.007 0.000 0.206 145 K C 2.342 178.935 176.600 -0.012 0.000 1.049 145 K CA 1.240 57.518 56.287 -0.015 0.000 0.933 145 K CB -0.097 32.394 32.500 -0.016 0.000 0.717 145 K HN -0.018 nan 8.250 nan 0.000 0.442 146 R N 0.803 121.298 120.500 -0.009 0.000 2.081 146 R HA -0.141 4.203 4.340 0.007 0.000 0.235 146 R C 1.919 178.215 176.300 -0.008 0.000 1.131 146 R CA 1.909 58.006 56.100 -0.006 0.000 0.960 146 R CB 0.007 30.305 30.300 -0.004 0.000 0.856 146 R HN 0.339 nan 8.270 nan 0.000 0.436 147 E N 0.032 120.226 120.200 -0.009 0.000 2.077 147 E HA -0.201 4.153 4.350 0.007 0.000 0.193 147 E C 1.820 178.412 176.600 -0.013 0.000 0.989 147 E CA 0.944 57.338 56.400 -0.010 0.000 0.800 147 E CB -0.029 29.664 29.700 -0.011 0.000 0.746 147 E HN 0.160 nan 8.360 nan 0.000 0.452 148 L N 0.950 122.164 121.223 -0.015 0.000 2.191 148 L HA -0.143 4.201 4.340 0.007 0.000 0.212 148 L C 2.185 179.043 176.870 -0.021 0.000 1.103 148 L CA 1.573 56.401 54.840 -0.019 0.000 0.769 148 L CB -0.592 41.455 42.059 -0.021 0.000 0.908 148 L HN 0.069 nan 8.230 nan 0.000 0.438 149 E N -0.533 119.657 120.200 -0.017 0.000 2.122 149 E HA -0.106 4.248 4.350 0.007 0.000 0.190 149 E C 2.065 178.657 176.600 -0.013 0.000 0.977 149 E CA 0.620 57.010 56.400 -0.017 0.000 0.820 149 E CB 0.113 29.807 29.700 -0.010 0.000 0.770 149 E HN 0.383 nan 8.360 nan 0.000 0.462 150 E N -0.049 120.146 120.200 -0.009 0.000 2.085 150 E HA -0.229 4.125 4.350 0.007 0.000 0.194 150 E C 1.961 178.555 176.600 -0.010 0.000 0.994 150 E CA 1.067 57.464 56.400 -0.006 0.000 0.801 150 E CB -0.170 29.527 29.700 -0.005 0.000 0.743 150 E HN 0.346 nan 8.360 nan 0.000 0.453 151 A N 1.576 124.387 122.820 -0.015 0.000 1.933 151 A HA -0.223 4.101 4.320 0.007 0.000 0.218 151 A C 2.109 179.679 177.584 -0.024 0.000 1.175 151 A CA 1.735 53.761 52.037 -0.019 0.000 0.628 151 A CB -0.479 18.508 19.000 -0.021 0.000 0.814 151 A HN 0.147 nan 8.150 nan 0.000 0.444 152 R N -0.547 119.933 120.500 -0.033 0.000 2.073 152 R HA -0.045 4.300 4.340 0.007 0.000 0.229 152 R C 1.533 177.802 176.300 -0.052 0.000 1.120 152 R CA 1.541 57.609 56.100 -0.055 0.000 0.967 152 R CB -0.267 29.992 30.300 -0.068 0.000 0.862 152 R HN 0.363 nan 8.270 nan 0.000 0.436 153 I N 1.400 121.954 120.570 -0.027 0.000 2.614 153 I HA -0.155 4.019 4.170 0.007 0.000 0.258 153 I C 2.057 178.184 176.117 0.015 0.000 1.189 153 I CA 0.621 61.917 61.300 -0.007 0.000 1.462 153 I CB -0.942 37.062 38.000 0.007 0.000 1.092 153 I HN 0.302 nan 8.210 nan 0.000 0.442 154 L N 0.803 122.034 121.223 0.013 0.000 2.044 154 L HA -0.038 4.306 4.340 0.007 0.000 0.205 154 L C 2.359 179.266 176.870 0.061 0.000 1.075 154 L CA 1.626 56.485 54.840 0.032 0.000 0.747 154 L CB -0.403 41.661 42.059 0.009 0.000 0.903 154 L HN 0.030 nan 8.230 nan 0.000 0.435 155 I N -0.303 120.288 120.570 0.034 0.000 2.099 155 I HA -0.332 3.842 4.170 0.007 0.000 0.239 155 I C 2.403 178.572 176.117 0.087 0.000 1.066 155 I CA 1.764 63.100 61.300 0.059 0.000 1.324 155 I CB -0.382 37.619 38.000 0.002 0.000 1.037 155 I HN 0.332 nan 8.210 nan 0.000 0.401 156 E N 0.057 120.259 120.200 0.003 0.000 2.160 156 E HA -0.201 4.153 4.350 0.007 0.000 0.195 156 E C 2.077 178.763 176.600 0.144 0.000 0.991 156 E CA 1.871 58.288 56.400 0.027 0.000 0.810 156 E CB -0.105 29.533 29.700 -0.103 0.000 0.742 156 E HN 0.527 nan 8.360 nan 0.000 0.466 157 T N 0.100 114.724 114.554 0.116 0.000 2.812 157 T HA -0.169 4.185 4.350 0.007 0.000 0.264 157 T C 1.532 176.315 174.700 0.140 0.000 1.042 157 T CA 1.013 63.184 62.100 0.119 0.000 1.140 157 T CB -0.406 68.520 68.868 0.097 0.000 0.870 157 T HN 0.253 nan 8.240 nan 0.000 0.445 158 Y N 1.985 122.315 120.300 0.050 0.000 2.114 158 Y HA -0.110 4.439 4.550 -0.001 0.000 0.284 158 Y C 2.041 177.983 175.900 0.069 0.000 1.143 158 Y CA 0.834 58.964 58.100 0.049 0.000 1.135 158 Y CB -0.586 37.895 38.460 0.035 0.000 0.980 158 Y HN 0.149 nan 8.280 nan 0.000 0.499 159 I N 0.077 120.681 120.570 0.058 0.000 2.127 159 I HA -0.352 3.823 4.170 0.007 0.000 0.241 159 I C 2.256 178.367 176.117 -0.011 0.000 1.075 159 I CA 2.015 63.329 61.300 0.023 0.000 1.334 159 I CB -0.591 37.526 38.000 0.194 0.000 1.040 159 I HN 0.299 nan 8.210 nan 0.000 0.405 160 E N 0.815 121.053 120.200 0.063 0.000 2.058 160 E HA -0.238 4.117 4.350 0.007 0.000 0.194 160 E C 1.948 178.524 176.600 -0.039 0.000 0.997 160 E CA 1.570 57.986 56.400 0.027 0.000 0.801 160 E CB -0.114 29.624 29.700 0.063 0.000 0.746 160 E HN 0.436 nan 8.360 nan 0.000 0.450 161 N N -0.382 118.275 118.700 -0.071 0.000 2.171 161 N HA -0.071 4.673 4.740 0.007 0.000 0.184 161 N C 1.760 177.181 175.510 -0.149 0.000 1.021 161 N CA 1.434 54.432 53.050 -0.087 0.000 0.854 161 N CB -0.417 38.039 38.487 -0.052 0.000 0.994 161 N HN 0.070 nan 8.380 nan 0.000 0.426 162 T N 0.451 114.823 114.554 -0.303 0.000 2.904 162 T HA -0.038 4.316 4.350 0.007 0.000 0.267 162 T C 1.767 176.374 174.700 -0.155 0.000 1.059 162 T CA 0.598 62.517 62.100 -0.301 0.000 1.137 162 T CB -0.129 68.382 68.868 -0.595 0.000 0.879 162 T HN 0.064 nan 8.240 nan 0.000 0.467 163 M N 0.649 120.176 119.600 -0.122 0.000 2.446 163 M HA 0.066 4.550 4.480 0.007 0.000 0.263 163 M C 1.980 178.253 176.300 -0.045 0.000 1.066 163 M CA 1.147 56.416 55.300 -0.052 0.000 1.087 163 M CB -0.193 32.393 32.600 -0.023 0.000 1.406 163 M HN 0.032 nan 8.290 nan 0.000 0.459 164 R N -1.439 119.030 120.500 -0.052 0.000 2.084 164 R HA 0.140 4.484 4.340 0.007 0.000 0.209 164 R C 2.182 178.463 176.300 -0.033 0.000 1.173 164 R CA 0.310 56.389 56.100 -0.034 0.000 1.053 164 R CB -0.002 30.282 30.300 -0.028 0.000 0.948 164 R HN 0.163 nan 8.270 nan 0.000 0.460 165 R N 0.595 121.071 120.500 -0.040 0.000 2.133 165 R HA -0.136 4.209 4.340 0.007 0.000 0.247 165 R C 2.213 178.497 176.300 -0.026 0.000 1.151 165 R CA 1.557 57.640 56.100 -0.029 0.000 0.971 165 R CB -0.273 30.009 30.300 -0.029 0.000 0.866 165 R HN 0.266 nan 8.270 nan 0.000 0.447 166 L N -0.669 120.534 121.223 -0.033 0.000 2.109 166 L HA -0.026 4.318 4.340 0.007 0.000 0.207 166 L C 2.158 179.015 176.870 -0.022 0.000 1.086 166 L CA 0.762 55.588 54.840 -0.023 0.000 0.760 166 L CB -0.406 41.641 42.059 -0.020 0.000 0.910 166 L HN 0.168 nan 8.230 nan 0.000 0.437 167 A N -0.456 122.348 122.820 -0.027 0.000 2.247 167 A HA -0.070 4.254 4.320 0.007 0.000 0.205 167 A C 1.772 179.337 177.584 -0.032 0.000 1.261 167 A CA 0.731 52.749 52.037 -0.032 0.000 0.853 167 A CB -0.423 18.557 19.000 -0.033 0.000 0.793 167 A HN 0.470 nan 8.150 nan 0.000 0.487 168 E N -0.518 119.667 120.200 -0.025 0.000 2.067 168 E HA 0.008 4.362 4.350 0.007 0.000 0.194 168 E C 0.618 177.204 176.600 -0.022 0.000 0.950 168 E CA 0.129 56.516 56.400 -0.022 0.000 0.872 168 E CB -0.065 29.625 29.700 -0.016 0.000 0.877 168 E HN 0.413 nan 8.360 nan 0.000 0.470 169 E N 1.671 121.861 120.200 -0.017 0.000 2.368 169 E HA 0.028 4.382 4.350 0.007 0.000 0.188 169 E C -0.676 175.915 176.600 -0.015 0.000 1.061 169 E CA 0.103 56.495 56.400 -0.014 0.000 0.933 169 E CB -0.108 29.587 29.700 -0.009 0.000 1.091 169 E HN 0.304 nan 8.360 nan 0.000 0.458 170 N N -1.054 117.635 118.700 -0.019 0.000 4.071 170 N HA -0.075 4.670 4.740 0.007 0.000 0.118 170 N C -0.008 175.489 175.510 -0.021 0.000 1.203 170 N CA -0.263 52.776 53.050 -0.018 0.000 1.834 170 N CB -1.201 37.280 38.487 -0.010 0.000 1.645 170 N HN -0.055 nan 8.380 nan 0.000 0.757 171 R N -1.148 119.332 120.500 -0.034 0.000 2.343 171 R HA 0.135 4.479 4.340 0.007 0.000 0.202 171 R C 1.119 177.400 176.300 -0.033 0.000 1.023 171 R CA 0.801 56.876 56.100 -0.043 0.000 1.084 171 R CB 0.049 30.305 30.300 -0.074 0.000 0.956 171 R HN 0.371 nan 8.270 nan 0.000 0.478 172 Q N 0.833 120.621 119.800 -0.020 0.000 2.165 172 Q HA 0.119 4.463 4.340 0.007 0.000 0.197 172 Q C 1.908 177.912 176.000 0.007 0.000 0.952 172 Q CA 1.398 57.196 55.803 -0.009 0.000 0.848 172 Q CB 0.066 28.798 28.738 -0.010 0.000 0.931 172 Q HN 0.589 nan 8.270 nan 0.000 0.470 173 I N -2.022 118.554 120.570 0.009 0.000 2.546 173 I HA -0.094 4.080 4.170 0.007 0.000 0.255 173 I C 1.654 177.792 176.117 0.034 0.000 1.163 173 I CA 1.055 62.367 61.300 0.020 0.000 1.457 173 I CB -0.686 37.324 38.000 0.017 0.000 1.092 173 I HN 0.071 nan 8.210 nan 0.000 0.434 174 I N 2.065 122.653 120.570 0.029 0.000 2.315 174 I HA -0.222 3.952 4.170 0.007 0.000 0.248 174 I C 2.603 178.773 176.117 0.089 0.000 1.117 174 I CA 1.411 62.738 61.300 0.046 0.000 1.404 174 I CB -0.482 37.526 38.000 0.014 0.000 1.071 174 I HN 0.224 nan 8.210 nan 0.000 0.419 175 E N 0.587 120.824 120.200 0.062 0.000 2.077 175 E HA -0.269 4.085 4.350 0.007 0.000 0.193 175 E C 2.148 178.832 176.600 0.140 0.000 0.989 175 E CA 1.605 58.063 56.400 0.097 0.000 0.800 175 E CB -0.221 29.502 29.700 0.039 0.000 0.746 175 E HN 0.497 nan 8.360 nan 0.000 0.452 176 E N -0.273 119.978 120.200 0.085 0.000 2.072 176 E HA -0.146 4.208 4.350 0.007 0.000 0.191 176 E C 2.169 178.810 176.600 0.069 0.000 0.985 176 E CA 1.105 57.544 56.400 0.065 0.000 0.801 176 E CB -0.107 29.617 29.700 0.040 0.000 0.750 176 E HN 0.355 nan 8.360 nan 0.000 0.452 177 I N 0.414 121.034 120.570 0.083 0.000 2.142 177 I HA -0.259 3.915 4.170 0.007 0.000 0.240 177 I C 2.361 178.534 176.117 0.093 0.000 1.078 177 I CA 1.003 62.350 61.300 0.078 0.000 1.343 177 I CB -0.386 37.664 38.000 0.083 0.000 1.046 177 I HN 0.161 nan 8.210 nan 0.000 0.405 178 F N 2.265 122.223 119.950 0.013 0.000 2.065 178 F HA -0.331 4.203 4.527 0.012 0.000 0.298 178 F C 2.878 178.688 175.800 0.016 0.000 1.112 178 F CA 1.960 59.969 58.000 0.015 0.000 1.212 178 F CB -0.345 38.661 39.000 0.011 0.000 0.975 178 F HN -0.061 nan 8.300 nan 0.000 0.476 179 R N 0.920 121.419 120.500 -0.001 0.000 2.117 179 R HA -0.255 4.089 4.340 0.007 0.000 0.243 179 R C 1.805 178.028 176.300 -0.128 0.000 1.143 179 R CA 2.268 58.316 56.100 -0.088 0.000 0.968 179 R CB -1.571 28.750 30.300 0.036 0.000 0.863 179 R HN 0.394 nan 8.270 nan 0.000 0.444 180 D N 0.146 120.501 120.400 -0.075 0.000 2.219 180 D HA -0.057 4.587 4.640 0.007 0.000 0.205 180 D C 1.884 178.128 176.300 -0.093 0.000 0.970 180 D CA 0.883 54.847 54.000 -0.059 0.000 0.851 180 D CB 0.086 40.875 40.800 -0.018 0.000 0.943 180 D HN 0.406 nan 8.370 nan 0.000 0.488 181 I N -0.491 119.983 120.570 -0.159 0.000 3.132 181 I HA -0.060 4.114 4.170 0.007 0.000 0.255 181 I C 2.155 178.140 176.117 -0.219 0.000 1.118 181 I CA 0.007 61.222 61.300 -0.142 0.000 1.463 181 I CB -0.033 37.922 38.000 -0.075 0.000 1.356 181 I HN -0.087 nan 8.210 nan 0.000 0.463 182 E N 1.558 121.467 120.200 -0.486 0.000 2.348 182 E HA -0.409 3.945 4.350 0.007 0.000 0.234 182 E C 1.840 178.311 176.600 -0.216 0.000 1.110 182 E CA 2.373 58.465 56.400 -0.515 0.000 0.987 182 E CB -0.101 29.058 29.700 -0.900 0.000 0.834 182 E HN 0.219 nan 8.360 nan 0.000 0.468 183 K N -0.491 119.809 120.400 -0.166 0.000 2.486 183 K HA 0.035 4.359 4.320 0.007 0.000 0.194 183 K C 1.757 178.325 176.600 -0.053 0.000 1.033 183 K CA 0.447 56.682 56.287 -0.086 0.000 1.004 183 K CB 0.166 32.625 32.500 -0.069 0.000 0.798 183 K HN 0.229 nan 8.250 nan 0.000 0.495 184 I N 0.236 120.774 120.570 -0.053 0.000 2.810 184 I HA -0.021 4.153 4.170 0.007 0.000 0.262 184 I C 0.377 176.495 176.117 0.001 0.000 1.131 184 I CA -0.070 61.217 61.300 -0.023 0.000 1.453 184 I CB 0.229 38.218 38.000 -0.019 0.000 1.161 184 I HN -0.024 nan 8.210 nan 0.000 0.444 185 L N 3.009 124.244 121.223 0.020 0.000 2.499 185 L HA 0.071 4.415 4.340 0.007 0.000 0.281 185 L C -1.916 175.000 176.870 0.077 0.000 1.234 185 L CA -1.538 53.353 54.840 0.086 0.000 0.839 185 L CB -0.559 41.621 42.059 0.202 0.000 1.104 185 L HN -0.042 nan 8.230 nan 0.000 0.500 186 P HA 0.019 nan 4.420 nan 0.000 0.266 186 P C -2.133 175.227 177.300 0.099 0.000 1.195 186 P CA -1.204 61.937 63.100 0.068 0.000 0.768 186 P CB 0.061 31.794 31.700 0.055 0.000 0.838 187 P HA -0.229 nan 4.420 nan 0.000 0.216 187 P C 1.659 179.002 177.300 0.072 0.000 1.157 187 P CA 2.123 65.255 63.100 0.054 0.000 0.880 187 P CB -0.652 31.069 31.700 0.034 0.000 0.791 188 G N -1.213 107.635 108.800 0.079 0.000 2.440 188 G HA2 -0.303 3.661 3.960 0.007 0.000 0.218 188 G HA3 -0.303 3.661 3.960 0.007 0.000 0.218 188 G C 1.656 176.620 174.900 0.107 0.000 1.154 188 G CA 0.731 45.877 45.100 0.078 0.000 0.767 188 G HN 0.259 nan 8.290 nan 0.000 0.552 189 Y N 1.888 122.204 120.300 0.028 0.000 2.314 189 Y HA 0.225 4.777 4.550 0.004 0.000 0.293 189 Y C 2.779 178.721 175.900 0.070 0.000 1.129 189 Y CA 0.861 58.984 58.100 0.038 0.000 1.201 189 Y CB -0.192 38.288 38.460 0.033 0.000 0.999 189 Y HN 0.237 nan 8.280 nan 0.000 0.541 190 A N 0.629 123.479 122.820 0.050 0.000 1.930 190 A HA -0.123 4.202 4.320 0.007 0.000 0.217 190 A C 2.254 179.890 177.584 0.087 0.000 1.175 190 A CA 1.514 53.584 52.037 0.055 0.000 0.627 190 A CB -0.438 18.604 19.000 0.069 0.000 0.815 190 A HN 0.526 nan 8.150 nan 0.000 0.443 191 R N -0.711 119.811 120.500 0.038 0.000 2.062 191 R HA -0.027 4.317 4.340 0.007 0.000 0.229 191 R C 2.471 178.734 176.300 -0.061 0.000 1.128 191 R CA 1.298 57.409 56.100 0.018 0.000 0.960 191 R CB -0.612 29.697 30.300 0.015 0.000 0.855 191 R HN 0.402 nan 8.270 nan 0.000 0.432 192 S N 0.959 116.601 115.700 -0.096 0.000 2.400 192 S HA -0.150 4.324 4.470 0.007 0.000 0.234 192 S C 1.783 176.259 174.600 -0.207 0.000 1.049 192 S CA 1.231 59.343 58.200 -0.146 0.000 1.039 192 S CB -0.128 62.982 63.200 -0.149 0.000 0.856 192 S HN 0.234 nan 8.310 nan 0.000 0.465 193 L N 0.320 121.398 121.223 -0.243 0.000 2.221 193 L HA 0.059 4.403 4.340 0.007 0.000 0.202 193 L C 2.539 179.252 176.870 -0.261 0.000 1.074 193 L CA 0.747 55.447 54.840 -0.234 0.000 0.795 193 L CB -0.413 41.510 42.059 -0.227 0.000 0.960 193 L HN 0.239 nan 8.230 nan 0.000 0.458 194 K N 1.118 121.366 120.400 -0.254 0.000 1.991 194 K HA -0.248 4.076 4.320 0.007 0.000 0.212 194 K C 0.939 177.379 176.600 -0.266 0.000 1.049 194 K CA 1.667 57.711 56.287 -0.405 0.000 0.932 194 K CB 0.000 32.422 32.500 -0.131 0.000 0.717 194 K HN 0.005 nan 8.250 nan 0.000 0.441 195 E N 0.729 120.768 120.200 -0.268 0.000 2.261 195 E HA 0.010 4.364 4.350 0.007 0.000 0.308 195 E C 0.137 176.458 176.600 -0.466 0.000 1.400 195 E CA 0.129 56.270 56.400 -0.433 0.000 1.542 195 E CB 0.243 29.778 29.700 -0.274 0.000 1.369 195 E HN 0.130 nan 8.360 nan 0.000 0.493 196 K N 1.163 121.261 120.400 -0.503 0.000 2.633 196 K HA 0.147 4.471 4.320 0.007 0.000 0.166 196 K C -0.807 175.696 176.600 -0.162 0.000 1.858 196 K CA 0.147 56.242 56.287 -0.321 0.000 1.287 196 K CB 0.376 32.760 32.500 -0.193 0.000 1.944 196 K HN 0.239 nan 8.250 nan 0.000 0.583 197 F N 0.000 119.848 119.950 -0.170 0.000 2.286 197 F HA 0.000 4.530 4.527 0.005 0.000 0.279 197 F CA 0.000 57.895 58.000 -0.175 0.000 1.383 197 F CB 0.000 38.927 39.000 -0.121 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574