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 2prz_1_C DATA FIRST_RESID 4 DATA SEQUENCE LEDYQKNFLE LAIECQALRF GSFKLKSGRE SPYFFNLGLF NTGKLLSNLA DATA SEQUENCE TAYAIAIIQS DLKFDVIFGP AYKGIPLAAI VCVKLAEIGG SKFQNIQYAF DATA SEQUENCE NRKEAXXXXX XGIIVGSALE NKRILIIDDV MTAGTAINEA FEIISNAKGQ DATA SEQUENCE VVGSIIALDR QEVVSTDDKE GLSATQTVSK KYGIPVLSIV SLIHIITYLE DATA SEQUENCE GRITAEEKSK IEQYLQTYGA S 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.753 176.870 -0.194 0.000 1.165 4 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 4 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 5 E N 2.843 122.879 120.200 -0.273 0.000 2.349 5 E HA 0.167 4.516 4.350 -0.002 0.000 0.262 5 E C -0.225 176.242 176.600 -0.221 0.000 1.088 5 E CA -0.555 55.734 56.400 -0.186 0.000 0.899 5 E CB 0.864 30.507 29.700 -0.095 0.000 1.044 5 E HN 0.559 nan 8.360 nan 0.000 0.420 6 D N 0.947 121.309 120.400 -0.063 0.000 2.133 6 D HA -0.221 4.418 4.640 -0.002 0.000 0.195 6 D C 1.856 178.136 176.300 -0.033 0.000 0.997 6 D CA 1.675 55.656 54.000 -0.033 0.000 0.840 6 D CB -0.314 40.507 40.800 0.035 0.000 0.947 6 D HN 0.600 nan 8.370 nan 0.000 0.452 7 Y N 0.723 120.983 120.300 -0.067 0.000 2.352 7 Y HA -0.051 4.498 4.550 -0.001 0.000 0.292 7 Y C 2.111 177.973 175.900 -0.064 0.000 1.136 7 Y CA 0.940 59.006 58.100 -0.056 0.000 1.227 7 Y CB -0.671 37.747 38.460 -0.070 0.000 0.991 7 Y HN -0.064 nan 8.280 nan 0.000 0.545 8 Q N 0.860 120.170 119.800 -0.817 0.000 2.123 8 Q HA -0.088 4.251 4.340 -0.002 0.000 0.199 8 Q C 2.078 177.845 176.000 -0.388 0.000 0.966 8 Q CA 1.415 56.824 55.803 -0.657 0.000 0.845 8 Q CB -0.051 28.197 28.738 -0.818 0.000 0.907 8 Q HN 0.543 nan 8.270 nan 0.000 0.439 9 K N 0.647 120.791 120.400 -0.427 0.000 2.057 9 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 9 K C 1.865 178.342 176.600 -0.205 0.000 1.049 9 K CA 1.406 57.384 56.287 -0.514 0.000 0.931 9 K CB -0.135 32.148 32.500 -0.362 0.000 0.714 9 K HN 0.064 nan 8.250 nan 0.000 0.440 10 N N 0.689 119.353 118.700 -0.059 0.000 2.069 10 N HA -0.208 4.531 4.740 -0.002 0.000 0.191 10 N C 1.572 177.155 175.510 0.122 0.000 1.031 10 N CA 1.255 54.338 53.050 0.055 0.000 0.852 10 N CB -0.234 38.311 38.487 0.096 0.000 1.018 10 N HN 0.117 nan 8.380 nan 0.000 0.423 11 F N 0.847 120.791 119.950 -0.010 0.000 2.102 11 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 11 F C 1.946 177.836 175.800 0.150 0.000 1.105 11 F CA 1.267 59.311 58.000 0.074 0.000 1.239 11 F CB -0.372 38.598 39.000 -0.050 0.000 0.991 11 F HN 0.077 nan 8.300 nan 0.000 0.474 12 L N -0.223 121.022 121.223 0.036 0.000 2.046 12 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 12 L C 2.439 179.345 176.870 0.061 0.000 1.077 12 L CA 1.583 56.437 54.840 0.024 0.000 0.747 12 L CB -0.686 41.391 42.059 0.031 0.000 0.896 12 L HN 0.131 nan 8.230 nan 0.000 0.432 13 E N 0.558 120.810 120.200 0.086 0.000 2.051 13 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 13 E C 2.193 178.793 176.600 0.000 0.000 0.991 13 E CA 1.308 57.769 56.400 0.101 0.000 0.799 13 E CB -0.232 29.539 29.700 0.119 0.000 0.748 13 E HN 0.342 nan 8.360 nan 0.000 0.449 14 L N -0.379 120.824 121.223 -0.033 0.000 2.141 14 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 14 L C 2.373 179.034 176.870 -0.348 0.000 1.094 14 L CA 0.954 55.708 54.840 -0.143 0.000 0.763 14 L CB -0.469 41.571 42.059 -0.033 0.000 0.908 14 L HN 0.157 nan 8.230 nan 0.000 0.437 15 A N 0.413 123.084 122.820 -0.248 0.000 1.933 15 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 15 A C 2.178 179.599 177.584 -0.271 0.000 1.175 15 A CA 1.614 53.485 52.037 -0.277 0.000 0.628 15 A CB -0.565 18.413 19.000 -0.036 0.000 0.814 15 A HN 0.372 nan 8.150 nan 0.000 0.444 16 I N -0.935 119.550 120.570 -0.141 0.000 2.193 16 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 16 I C 2.433 178.470 176.117 -0.133 0.000 1.084 16 I CA 1.444 62.688 61.300 -0.094 0.000 1.365 16 I CB -0.500 37.500 38.000 0.000 0.000 1.064 16 I HN 0.477 nan 8.210 nan 0.000 0.410 17 E N 1.066 121.185 120.200 -0.136 0.000 2.136 17 E HA -0.336 4.013 4.350 -0.002 0.000 0.208 17 E C 1.964 178.452 176.600 -0.186 0.000 1.035 17 E CA 2.321 58.638 56.400 -0.139 0.000 0.838 17 E CB -0.103 29.516 29.700 -0.135 0.000 0.748 17 E HN 0.736 nan 8.360 nan 0.000 0.459 18 C N 0.438 119.557 119.300 -0.301 0.000 2.693 18 C HA 0.322 4.781 4.460 -0.002 0.000 0.286 18 C C 1.036 175.861 174.990 -0.274 0.000 1.277 18 C CA 0.163 58.989 59.018 -0.321 0.000 1.705 18 C CB -1.144 26.292 27.740 -0.507 0.000 1.879 18 C HN 0.636 nan 8.230 nan 0.000 0.607 19 Q N -0.627 119.035 119.800 -0.231 0.000 2.461 19 Q HA -0.335 4.004 4.340 -0.002 0.000 0.273 19 Q C 0.964 176.808 176.000 -0.260 0.000 1.163 19 Q CA 1.098 56.786 55.803 -0.191 0.000 0.929 19 Q CB -2.112 26.561 28.738 -0.109 0.000 1.334 19 Q HN 0.870 nan 8.270 nan 0.000 0.499 20 A N 0.295 122.878 122.820 -0.396 0.000 1.877 20 A HA 0.088 4.407 4.320 -0.002 0.000 0.216 20 A C 1.134 178.291 177.584 -0.712 0.000 1.186 20 A CA 1.321 53.012 52.037 -0.577 0.000 0.620 20 A CB 0.071 18.652 19.000 -0.699 0.000 0.822 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 L N 1.178 122.074 121.223 -0.546 0.000 2.257 21 L HA 0.486 4.825 4.340 -0.002 0.000 0.290 21 L C 0.014 176.658 176.870 -0.376 0.000 1.044 21 L CA -0.364 54.258 54.840 -0.364 0.000 0.810 21 L CB 0.608 42.605 42.059 -0.102 0.000 1.193 21 L HN 0.484 nan 8.230 nan 0.000 0.425 22 R N 3.331 123.588 120.500 -0.405 0.000 2.725 22 R HA 0.624 4.963 4.340 -0.002 0.000 0.277 22 R C -1.635 174.483 176.300 -0.302 0.000 0.987 22 R CA -0.741 55.163 56.100 -0.326 0.000 0.901 22 R CB 1.073 31.360 30.300 -0.022 0.000 1.207 22 R HN 0.337 nan 8.270 nan 0.000 0.463 23 F N 0.543 120.657 119.950 0.273 0.000 2.422 23 F HA 0.831 5.358 4.527 -0.000 0.000 0.333 23 F C 1.064 177.077 175.800 0.355 0.000 1.095 23 F CA 0.237 58.431 58.000 0.323 0.000 1.038 23 F CB 2.180 41.293 39.000 0.189 0.000 1.156 23 F HN 0.983 nan 8.300 nan 0.000 0.483 24 G N 0.289 109.406 108.800 0.527 0.000 2.452 24 G HA2 0.313 4.272 3.960 -0.002 0.000 0.224 24 G HA3 0.313 4.272 3.960 -0.002 0.000 0.224 24 G C -1.693 173.209 174.900 0.002 0.000 1.208 24 G CA -0.869 44.325 45.100 0.157 0.000 0.946 24 G HN 0.477 nan 8.290 nan 0.000 0.481 25 S N 0.383 115.847 115.700 -0.393 0.000 2.498 25 S HA 0.740 5.209 4.470 -0.002 0.000 0.324 25 S C -1.411 172.834 174.600 -0.591 0.000 1.071 25 S CA -0.248 57.776 58.200 -0.293 0.000 1.113 25 S CB 0.266 63.361 63.200 -0.175 0.000 0.976 25 S HN 0.409 nan 8.310 nan 0.000 0.462 26 F N 1.876 121.811 119.950 -0.026 0.000 2.529 26 F HA 0.457 4.983 4.527 -0.002 0.000 0.320 26 F C 0.280 176.058 175.800 -0.037 0.000 1.118 26 F CA -0.960 56.992 58.000 -0.080 0.000 0.915 26 F CB 1.456 40.385 39.000 -0.118 0.000 1.161 26 F HN 0.261 nan 8.300 nan 0.000 0.445 27 K N 4.866 125.326 120.400 0.101 0.000 2.284 27 K HA 0.459 4.778 4.320 -0.002 0.000 0.287 27 K C -0.516 176.143 176.600 0.098 0.000 1.081 27 K CA -0.249 56.088 56.287 0.083 0.000 0.910 27 K CB 0.427 32.952 32.500 0.041 0.000 1.088 27 K HN 0.680 nan 8.250 nan 0.000 0.478 28 L N 3.492 124.783 121.223 0.112 0.000 2.479 28 L HA 0.126 4.465 4.340 -0.002 0.000 0.248 28 L C 1.769 178.693 176.870 0.091 0.000 1.205 28 L CA -0.207 54.709 54.840 0.127 0.000 0.817 28 L CB 0.323 42.432 42.059 0.083 0.000 1.162 28 L HN 0.691 nan 8.230 nan 0.000 0.486 29 K N 0.416 120.875 120.400 0.099 0.000 2.063 29 K HA -0.181 4.138 4.320 -0.002 0.000 0.208 29 K C 1.935 178.567 176.600 0.053 0.000 1.048 29 K CA 1.912 58.244 56.287 0.076 0.000 0.928 29 K CB -0.056 32.491 32.500 0.079 0.000 0.713 29 K HN 0.749 nan 8.250 nan 0.000 0.442 30 S N -1.339 114.384 115.700 0.039 0.000 2.555 30 S HA 0.069 4.538 4.470 -0.002 0.000 0.230 30 S C 1.343 175.958 174.600 0.025 0.000 0.978 30 S CA 0.611 58.826 58.200 0.025 0.000 0.934 30 S CB 0.137 63.339 63.200 0.002 0.000 0.766 30 S HN 0.558 nan 8.310 nan 0.000 0.533 31 G N 1.537 110.357 108.800 0.034 0.000 2.175 31 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 31 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 31 G C 0.059 174.989 174.900 0.049 0.000 0.982 31 G CA -0.236 44.890 45.100 0.044 0.000 0.641 31 G HN 0.622 nan 8.290 nan 0.000 0.527 32 R N 0.715 121.222 120.500 0.012 0.000 2.490 32 R HA 0.426 4.765 4.340 -0.002 0.000 0.280 32 R C -0.549 175.823 176.300 0.119 0.000 1.077 32 R CA -0.403 55.695 56.100 -0.003 0.000 1.065 32 R CB 0.867 30.959 30.300 -0.347 0.000 1.003 32 R HN 0.183 nan 8.270 nan 0.000 0.470 33 E N 1.805 122.135 120.200 0.217 0.000 1.996 33 E HA 0.071 4.420 4.350 -0.002 0.000 0.280 33 E C -0.471 176.315 176.600 0.311 0.000 1.092 33 E CA -0.021 56.513 56.400 0.223 0.000 0.862 33 E CB 1.448 31.263 29.700 0.190 0.000 1.066 33 E HN 0.381 nan 8.360 nan 0.000 0.396 34 S N 3.807 119.597 115.700 0.150 0.000 2.541 34 S HA 0.363 4.832 4.470 -0.002 0.000 0.283 34 S C -1.737 172.889 174.600 0.043 0.000 1.196 34 S CA -1.647 56.464 58.200 -0.149 0.000 1.062 34 S CB 0.978 63.998 63.200 -0.301 0.000 1.009 34 S HN 0.214 nan 8.310 nan 0.000 0.502 35 P HA 0.162 nan 4.420 nan 0.000 0.249 35 P C -0.724 176.857 177.300 0.468 0.000 1.229 35 P CA 0.305 63.555 63.100 0.250 0.000 0.788 35 P CB -0.411 31.436 31.700 0.244 0.000 1.072 36 Y N -2.803 117.611 120.300 0.189 0.000 2.656 36 Y HA 0.719 5.269 4.550 -0.001 0.000 0.334 36 Y C -2.166 173.674 175.900 -0.101 0.000 1.179 36 Y CA -1.924 56.238 58.100 0.102 0.000 1.050 36 Y CB 0.840 39.326 38.460 0.042 0.000 1.308 36 Y HN -0.242 nan 8.280 nan 0.000 0.456 37 F N 2.719 122.284 119.950 -0.642 0.000 2.581 37 F HA 0.623 5.149 4.527 -0.002 0.000 0.311 37 F C -2.169 173.409 175.800 -0.370 0.000 1.113 37 F CA -1.270 56.244 58.000 -0.810 0.000 0.935 37 F CB 1.745 39.804 39.000 -1.568 0.000 1.232 37 F HN 0.603 nan 8.300 nan 0.000 0.445 38 F N 6.147 125.613 119.950 -0.807 0.000 2.375 38 F HA 0.414 4.940 4.527 -0.002 0.000 0.361 38 F C -0.585 174.915 175.800 -0.500 0.000 1.117 38 F CA -0.553 57.183 58.000 -0.440 0.000 1.037 38 F CB 0.575 39.443 39.000 -0.221 0.000 1.192 38 F HN 0.399 nan 8.300 nan 0.000 0.452 39 N N 6.389 124.827 118.700 -0.435 0.000 2.699 39 N HA 0.100 4.839 4.740 -0.002 0.000 0.232 39 N C 0.591 176.024 175.510 -0.128 0.000 1.027 39 N CA -0.230 52.746 53.050 -0.123 0.000 0.920 39 N CB 0.934 39.458 38.487 0.062 0.000 1.148 39 N HN 0.785 nan 8.380 nan 0.000 0.509 40 L N 3.400 124.679 121.223 0.093 0.000 2.201 40 L HA 0.164 4.503 4.340 -0.002 0.000 0.212 40 L C 1.954 178.975 176.870 0.252 0.000 1.105 40 L CA 1.522 56.520 54.840 0.265 0.000 0.775 40 L CB -0.533 41.718 42.059 0.320 0.000 0.913 40 L HN 0.648 nan 8.230 nan 0.000 0.440 41 G N -0.808 108.085 108.800 0.154 0.000 2.535 41 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 41 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 41 G C 1.399 176.361 174.900 0.104 0.000 1.122 41 G CA 0.658 45.832 45.100 0.124 0.000 0.769 41 G HN 0.446 nan 8.290 nan 0.000 0.549 42 L N -0.637 120.636 121.223 0.083 0.000 2.558 42 L HA 0.281 4.620 4.340 -0.002 0.000 0.225 42 L C 0.516 177.353 176.870 -0.055 0.000 1.128 42 L CA -0.228 54.602 54.840 -0.017 0.000 0.868 42 L CB -0.011 41.979 42.059 -0.116 0.000 1.006 42 L HN 0.079 nan 8.230 nan 0.000 0.454 43 F N 2.401 122.328 119.950 -0.039 0.000 2.678 43 F HA 0.015 4.541 4.527 -0.002 0.000 0.358 43 F C 1.136 176.943 175.800 0.012 0.000 1.256 43 F CA -0.299 57.699 58.000 -0.003 0.000 1.278 43 F CB -0.322 38.714 39.000 0.060 0.000 1.681 43 F HN 0.248 nan 8.300 nan 0.000 0.661 44 N N -1.299 117.449 118.700 0.080 0.000 2.177 44 N HA 0.025 4.764 4.740 -0.002 0.000 0.218 44 N C 0.203 175.733 175.510 0.033 0.000 1.182 44 N CA -0.073 53.012 53.050 0.059 0.000 0.882 44 N CB -0.326 38.177 38.487 0.028 0.000 1.052 44 N HN 0.258 nan 8.380 nan 0.000 0.519 45 T N -4.876 109.695 114.554 0.028 0.000 2.936 45 T HA 0.592 4.941 4.350 -0.002 0.000 0.282 45 T C 1.425 176.148 174.700 0.039 0.000 1.003 45 T CA -0.290 61.821 62.100 0.018 0.000 1.005 45 T CB 1.466 70.332 68.868 -0.003 0.000 1.097 45 T HN 0.013 nan 8.240 nan 0.000 0.532 46 G N 0.160 108.977 108.800 0.027 0.000 2.440 46 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 46 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 46 G C 1.365 176.292 174.900 0.044 0.000 1.154 46 G CA 0.962 46.080 45.100 0.031 0.000 0.767 46 G HN 0.835 nan 8.290 nan 0.000 0.552 47 K N -0.029 120.394 120.400 0.038 0.000 2.026 47 K HA 0.035 4.354 4.320 -0.002 0.000 0.208 47 K C 2.548 179.199 176.600 0.085 0.000 1.048 47 K CA 0.937 57.252 56.287 0.047 0.000 0.929 47 K CB -0.259 32.257 32.500 0.027 0.000 0.713 47 K HN 0.360 nan 8.250 nan 0.000 0.439 48 L N 0.898 122.178 121.223 0.095 0.000 2.072 48 L HA -0.150 4.189 4.340 -0.002 0.000 0.205 48 L C 2.438 179.492 176.870 0.307 0.000 1.079 48 L CA 0.769 55.727 54.840 0.196 0.000 0.752 48 L CB -0.294 41.820 42.059 0.091 0.000 0.906 48 L HN 0.192 nan 8.230 nan 0.000 0.436 49 L N -1.052 120.292 121.223 0.202 0.000 2.046 49 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 49 L C 2.858 179.805 176.870 0.128 0.000 1.077 49 L CA 1.316 56.256 54.840 0.166 0.000 0.747 49 L CB -0.517 41.602 42.059 0.100 0.000 0.896 49 L HN 0.268 nan 8.230 nan 0.000 0.432 50 S N 0.058 115.819 115.700 0.102 0.000 2.356 50 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 50 S C 1.830 176.487 174.600 0.095 0.000 1.032 50 S CA 1.563 59.808 58.200 0.075 0.000 1.005 50 S CB -0.250 62.983 63.200 0.055 0.000 0.867 50 S HN 0.441 nan 8.310 nan 0.000 0.449 51 N N 0.956 119.738 118.700 0.137 0.000 2.166 51 N HA -0.100 4.639 4.740 -0.002 0.000 0.186 51 N C 1.744 177.365 175.510 0.184 0.000 1.019 51 N CA 1.375 54.526 53.050 0.168 0.000 0.856 51 N CB -0.457 38.160 38.487 0.217 0.000 0.993 51 N HN 0.351 nan 8.380 nan 0.000 0.426 52 L N 1.595 122.939 121.223 0.201 0.000 2.017 52 L HA -0.040 4.299 4.340 -0.002 0.000 0.208 52 L C 2.290 179.243 176.870 0.139 0.000 1.073 52 L CA 1.576 56.486 54.840 0.118 0.000 0.745 52 L CB -0.997 41.101 42.059 0.065 0.000 0.894 52 L HN 0.063 nan 8.230 nan 0.000 0.432 53 A N -1.514 121.388 122.820 0.138 0.000 1.908 53 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 53 A C 2.259 179.880 177.584 0.061 0.000 1.181 53 A CA 2.446 54.547 52.037 0.106 0.000 0.627 53 A CB -1.284 17.739 19.000 0.040 0.000 0.818 53 A HN 0.541 nan 8.150 nan 0.000 0.445 54 T N 0.251 114.826 114.554 0.035 0.000 2.708 54 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 54 T C 2.247 176.908 174.700 -0.064 0.000 1.037 54 T CA 1.628 63.718 62.100 -0.017 0.000 1.146 54 T CB -0.506 68.364 68.868 0.003 0.000 0.865 54 T HN 0.624 nan 8.240 nan 0.000 0.435 55 A N 0.457 123.262 122.820 -0.024 0.000 1.865 55 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 55 A C 2.075 179.556 177.584 -0.172 0.000 1.191 55 A CA 1.550 53.547 52.037 -0.067 0.000 0.623 55 A CB -1.205 17.718 19.000 -0.128 0.000 0.826 55 A HN 0.596 nan 8.150 nan 0.000 0.444 56 Y N -0.239 119.955 120.300 -0.177 0.000 2.128 56 Y HA -0.182 4.367 4.550 -0.001 0.000 0.284 56 Y C 2.967 178.760 175.900 -0.179 0.000 1.154 56 Y CA 1.229 59.222 58.100 -0.177 0.000 1.149 56 Y CB -0.260 38.109 38.460 -0.151 0.000 0.976 56 Y HN 0.367 nan 8.280 nan 0.000 0.505 57 A N 0.124 122.938 122.820 -0.009 0.000 1.902 57 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 57 A C 2.173 179.626 177.584 -0.219 0.000 1.181 57 A CA 1.717 53.682 52.037 -0.119 0.000 0.623 57 A CB -1.029 17.890 19.000 -0.136 0.000 0.818 57 A HN 0.490 nan 8.150 nan 0.000 0.443 58 I N -0.153 120.234 120.570 -0.305 0.000 2.163 58 I HA -0.319 3.850 4.170 -0.002 0.000 0.243 58 I C 3.008 178.881 176.117 -0.406 0.000 1.085 58 I CA 1.165 62.193 61.300 -0.454 0.000 1.347 58 I CB -0.398 37.118 38.000 -0.806 0.000 1.044 58 I HN 0.366 nan 8.210 nan 0.000 0.408 59 A N 0.988 123.591 122.820 -0.362 0.000 1.908 59 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 59 A C 2.285 179.830 177.584 -0.065 0.000 1.181 59 A CA 1.736 53.690 52.037 -0.138 0.000 0.627 59 A CB -0.896 18.080 19.000 -0.040 0.000 0.818 59 A HN 0.404 nan 8.150 nan 0.000 0.445 60 I N -0.537 120.000 120.570 -0.054 0.000 2.202 60 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 60 I C 2.325 178.478 176.117 0.059 0.000 1.091 60 I CA 1.290 62.600 61.300 0.017 0.000 1.368 60 I CB -0.310 37.714 38.000 0.040 0.000 1.058 60 I HN 0.303 nan 8.210 nan 0.000 0.410 61 I N 0.258 120.790 120.570 -0.064 0.000 2.163 61 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 61 I C 2.529 178.666 176.117 0.034 0.000 1.085 61 I CA 1.573 62.844 61.300 -0.048 0.000 1.347 61 I CB -0.411 37.456 38.000 -0.222 0.000 1.044 61 I HN 0.287 nan 8.210 nan 0.000 0.408 62 Q N 0.106 119.890 119.800 -0.026 0.000 2.291 62 Q HA -0.172 4.167 4.340 -0.002 0.000 0.206 62 Q C 2.271 178.294 176.000 0.039 0.000 0.976 62 Q CA 1.700 57.503 55.803 -0.001 0.000 0.875 62 Q CB -0.150 28.570 28.738 -0.029 0.000 0.927 62 Q HN 0.614 nan 8.270 nan 0.000 0.450 63 S N -0.035 115.698 115.700 0.055 0.000 2.489 63 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 63 S C 0.457 175.114 174.600 0.094 0.000 0.995 63 S CA 0.697 58.939 58.200 0.070 0.000 0.934 63 S CB 0.135 63.376 63.200 0.068 0.000 0.771 63 S HN 0.288 nan 8.310 nan 0.000 0.522 64 D N -0.136 120.339 120.400 0.126 0.000 3.077 64 D HA -0.154 4.485 4.640 -0.002 0.000 0.217 64 D C -0.087 176.302 176.300 0.148 0.000 1.162 64 D CA 0.874 54.954 54.000 0.133 0.000 0.943 64 D CB -1.817 39.033 40.800 0.083 0.000 1.122 64 D HN 0.539 nan 8.370 nan 0.000 0.413 65 L N 0.530 121.871 121.223 0.196 0.000 2.490 65 L HA 0.160 4.499 4.340 -0.002 0.000 0.274 65 L C 0.411 177.462 176.870 0.301 0.000 1.201 65 L CA 0.489 55.465 54.840 0.227 0.000 0.869 65 L CB 0.488 42.677 42.059 0.217 0.000 1.123 65 L HN -0.112 nan 8.230 nan 0.000 0.484 66 K N 5.125 125.647 120.400 0.203 0.000 2.263 66 K HA 0.590 4.909 4.320 -0.002 0.000 0.272 66 K C -1.249 175.477 176.600 0.210 0.000 1.033 66 K CA -0.221 56.124 56.287 0.097 0.000 0.884 66 K CB 0.409 32.915 32.500 0.010 0.000 1.107 66 K HN 0.484 nan 8.250 nan 0.000 0.460 67 F N 0.441 120.378 119.950 -0.020 0.000 2.662 67 F HA 0.514 5.040 4.527 -0.002 0.000 0.312 67 F C -0.107 175.683 175.800 -0.017 0.000 1.113 67 F CA -0.934 57.061 58.000 -0.009 0.000 0.951 67 F CB 1.208 40.218 39.000 0.017 0.000 1.344 67 F HN 0.321 nan 8.300 nan 0.000 0.462 68 D N 0.396 120.853 120.400 0.096 0.000 2.463 68 D HA 0.212 4.851 4.640 -0.002 0.000 0.237 68 D C -0.231 176.134 176.300 0.107 0.000 1.013 68 D CA 1.064 55.063 54.000 -0.002 0.000 0.910 68 D CB 1.485 42.292 40.800 0.013 0.000 1.080 68 D HN 0.211 nan 8.370 nan 0.000 0.498 69 V N 1.806 121.887 119.914 0.280 0.000 2.686 69 V HA 0.339 4.458 4.120 -0.002 0.000 0.306 69 V C -0.524 175.778 176.094 0.347 0.000 1.065 69 V CA -0.907 61.551 62.300 0.263 0.000 0.894 69 V CB 3.062 34.972 31.823 0.146 0.000 1.004 69 V HN -0.023 nan 8.190 nan 0.000 0.424 70 I N 4.832 125.593 120.570 0.320 0.000 2.315 70 I HA 0.518 4.687 4.170 -0.002 0.000 0.291 70 I C -1.285 174.945 176.117 0.187 0.000 1.006 70 I CA -0.406 61.006 61.300 0.187 0.000 1.265 70 I CB 0.657 38.752 38.000 0.159 0.000 1.387 70 I HN 0.663 nan 8.210 nan 0.000 0.475 71 F N 7.273 127.209 119.950 -0.023 0.000 2.444 71 F HA 0.739 5.265 4.527 -0.002 0.000 0.342 71 F C 0.050 175.832 175.800 -0.030 0.000 1.121 71 F CA -0.610 57.379 58.000 -0.018 0.000 0.997 71 F CB 1.506 40.463 39.000 -0.071 0.000 1.130 71 F HN 0.393 nan 8.300 nan 0.000 0.454 72 G N 6.669 115.180 108.800 -0.481 0.000 2.487 72 G HA2 0.544 4.503 3.960 -0.002 0.000 0.314 72 G HA3 0.544 4.503 3.960 -0.002 0.000 0.314 72 G C -3.158 171.429 174.900 -0.522 0.000 1.267 72 G CA -1.811 43.088 45.100 -0.335 0.000 0.937 72 G HN 0.429 nan 8.290 nan 0.000 0.481 73 P HA 0.309 nan 4.420 nan 0.000 0.275 73 P C 0.259 177.502 177.300 -0.096 0.000 1.227 73 P CA -0.104 62.965 63.100 -0.053 0.000 0.781 73 P CB 1.367 33.146 31.700 0.131 0.000 0.906 74 A N 3.166 125.913 122.820 -0.122 0.000 2.498 74 A HA 0.067 4.386 4.320 -0.002 0.000 0.239 74 A C 0.383 177.915 177.584 -0.086 0.000 1.068 74 A CA 0.279 52.171 52.037 -0.242 0.000 0.766 74 A CB -0.472 18.243 19.000 -0.476 0.000 1.003 74 A HN 0.589 nan 8.150 nan 0.000 0.497 75 Y N 0.709 121.010 120.300 0.001 0.000 2.441 75 Y HA 0.037 4.586 4.550 -0.002 0.000 0.288 75 Y C 2.114 177.974 175.900 -0.067 0.000 1.118 75 Y CA 1.265 59.344 58.100 -0.035 0.000 1.215 75 Y CB 0.170 38.618 38.460 -0.019 0.000 1.118 75 Y HN 0.654 nan 8.280 nan 0.000 0.547 76 K N -0.212 120.261 120.400 0.123 0.000 2.365 76 K HA -0.023 4.296 4.320 -0.002 0.000 0.199 76 K C 2.035 178.633 176.600 -0.005 0.000 1.045 76 K CA 0.921 57.244 56.287 0.059 0.000 0.962 76 K CB -0.272 32.276 32.500 0.080 0.000 0.759 76 K HN 0.367 nan 8.250 nan 0.000 0.469 77 G N 1.274 110.050 108.800 -0.039 0.000 2.572 77 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.216 77 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.216 77 G C 1.448 176.250 174.900 -0.165 0.000 1.133 77 G CA 0.034 45.077 45.100 -0.095 0.000 0.791 77 G HN 0.100 nan 8.290 nan 0.000 0.538 78 I N 1.735 122.176 120.570 -0.216 0.000 2.113 78 I HA -0.106 4.063 4.170 -0.002 0.000 0.238 78 I C 0.204 176.171 176.117 -0.251 0.000 1.070 78 I CA 1.103 62.182 61.300 -0.369 0.000 1.332 78 I CB -1.023 36.580 38.000 -0.661 0.000 1.044 78 I HN 0.104 nan 8.210 nan 0.000 0.402 79 P HA -0.146 nan 4.420 nan 0.000 0.218 79 P C 1.964 179.189 177.300 -0.125 0.000 1.149 79 P CA 1.569 64.591 63.100 -0.131 0.000 0.817 79 P CB -0.053 31.603 31.700 -0.074 0.000 0.785 80 L N -0.324 120.820 121.223 -0.132 0.000 2.017 80 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 80 L C 2.818 179.548 176.870 -0.232 0.000 1.073 80 L CA 1.737 56.460 54.840 -0.196 0.000 0.745 80 L CB -1.435 40.473 42.059 -0.252 0.000 0.894 80 L HN -0.060 nan 8.230 nan 0.000 0.432 81 A N 0.087 122.804 122.820 -0.172 0.000 1.933 81 A HA -0.171 4.148 4.320 -0.002 0.000 0.218 81 A C 2.530 180.065 177.584 -0.082 0.000 1.175 81 A CA 1.818 53.807 52.037 -0.081 0.000 0.628 81 A CB -0.671 18.348 19.000 0.033 0.000 0.814 81 A HN 0.421 nan 8.150 nan 0.000 0.444 82 A N 0.763 123.477 122.820 -0.177 0.000 1.858 82 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 82 A C 2.174 179.584 177.584 -0.289 0.000 1.190 82 A CA 1.616 53.388 52.037 -0.443 0.000 0.617 82 A CB -0.816 17.933 19.000 -0.418 0.000 0.827 82 A HN 0.984 nan 8.150 nan 0.000 0.443 83 I N -2.455 118.004 120.570 -0.184 0.000 2.394 83 I HA -0.087 4.082 4.170 -0.002 0.000 0.251 83 I C 1.855 177.913 176.117 -0.098 0.000 1.136 83 I CA 1.374 62.602 61.300 -0.120 0.000 1.425 83 I CB -0.506 37.454 38.000 -0.068 0.000 1.079 83 I HN 0.051 nan 8.210 nan 0.000 0.425 84 V N 0.927 120.769 119.914 -0.120 0.000 2.453 84 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 84 V C 2.895 178.958 176.094 -0.051 0.000 1.048 84 V CA 1.749 63.992 62.300 -0.094 0.000 1.049 84 V CB -0.427 31.291 31.823 -0.175 0.000 0.672 84 V HN 0.775 nan 8.190 nan 0.000 0.457 85 C N -0.034 119.239 119.300 -0.045 0.000 2.413 85 C HA -0.160 4.299 4.460 -0.002 0.000 0.277 85 C C 2.737 177.716 174.990 -0.018 0.000 1.228 85 C CA 1.597 60.621 59.018 0.010 0.000 1.731 85 C CB -0.844 26.896 27.740 0.001 0.000 2.042 85 C HN 0.409 nan 8.230 nan 0.000 0.468 86 V N 1.313 121.183 119.914 -0.073 0.000 2.255 86 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 86 V C 2.792 178.861 176.094 -0.042 0.000 1.051 86 V CA 2.161 64.425 62.300 -0.059 0.000 1.018 86 V CB -0.745 31.030 31.823 -0.080 0.000 0.641 86 V HN 0.474 nan 8.190 nan 0.000 0.445 87 K N -0.242 120.128 120.400 -0.050 0.000 2.103 87 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 87 K C 2.072 178.621 176.600 -0.085 0.000 1.048 87 K CA 1.393 57.646 56.287 -0.056 0.000 0.930 87 K CB -0.679 31.791 32.500 -0.050 0.000 0.716 87 K HN 0.412 nan 8.250 nan 0.000 0.444 88 L N 0.172 121.341 121.223 -0.090 0.000 2.042 88 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 88 L C 2.451 179.268 176.870 -0.088 0.000 1.076 88 L CA 1.419 56.153 54.840 -0.177 0.000 0.749 88 L CB -0.513 41.492 42.059 -0.090 0.000 0.893 88 L HN 0.098 nan 8.230 nan 0.000 0.432 89 A N -0.448 122.377 122.820 0.009 0.000 1.969 89 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 89 A C 2.149 179.740 177.584 0.011 0.000 1.169 89 A CA 1.506 53.569 52.037 0.044 0.000 0.635 89 A CB -0.311 18.712 19.000 0.039 0.000 0.810 89 A HN 0.473 nan 8.150 nan 0.000 0.445 90 E N -0.583 119.605 120.200 -0.020 0.000 2.122 90 E HA -0.027 4.322 4.350 -0.002 0.000 0.190 90 E C 1.807 178.386 176.600 -0.035 0.000 0.977 90 E CA 1.308 57.695 56.400 -0.023 0.000 0.820 90 E CB -0.125 29.559 29.700 -0.026 0.000 0.770 90 E HN 0.908 nan 8.360 nan 0.000 0.462 91 I N -4.162 116.367 120.570 -0.069 0.000 4.187 91 I HA 0.338 4.507 4.170 -0.002 0.000 0.326 91 I C 1.859 177.914 176.117 -0.104 0.000 1.302 91 I CA 0.230 61.479 61.300 -0.085 0.000 1.196 91 I CB 0.549 38.486 38.000 -0.105 0.000 1.095 91 I HN -0.090 nan 8.210 nan 0.000 0.411 92 G N 1.202 109.918 108.800 -0.140 0.000 2.880 92 G HA2 0.465 4.424 3.960 -0.002 0.000 0.209 92 G HA3 0.465 4.424 3.960 -0.002 0.000 0.209 92 G C 0.932 175.943 174.900 0.185 0.000 1.157 92 G CA 0.420 45.432 45.100 -0.148 0.000 0.779 92 G HN 0.820 nan 8.290 nan 0.000 0.539 93 G N -0.225 108.650 108.800 0.124 0.000 2.725 93 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.220 93 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.220 93 G C 1.254 176.236 174.900 0.136 0.000 1.357 93 G CA 0.527 45.700 45.100 0.121 0.000 0.866 93 G HN 1.170 nan 8.290 nan 0.000 0.548 94 S N 0.038 115.776 115.700 0.063 0.000 2.399 94 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 94 S C 2.044 176.626 174.600 -0.030 0.000 1.022 94 S CA 2.014 60.224 58.200 0.018 0.000 0.983 94 S CB -0.307 62.890 63.200 -0.005 0.000 0.803 94 S HN 1.359 nan 8.310 nan 0.000 0.480 95 K N 0.154 120.499 120.400 -0.091 0.000 2.504 95 K HA 0.033 4.352 4.320 -0.002 0.000 0.195 95 K C 0.631 176.946 176.600 -0.475 0.000 1.036 95 K CA 0.773 56.884 56.287 -0.294 0.000 0.984 95 K CB -0.427 31.836 32.500 -0.396 0.000 0.788 95 K HN 0.510 nan 8.250 nan 0.000 0.488 96 F N 1.354 121.250 119.950 -0.089 0.000 2.678 96 F HA 0.197 4.723 4.527 -0.002 0.000 0.305 96 F C 1.884 177.644 175.800 -0.067 0.000 1.090 96 F CA -0.498 57.441 58.000 -0.100 0.000 1.272 96 F CB 0.518 39.476 39.000 -0.071 0.000 1.060 96 F HN -0.110 nan 8.300 nan 0.000 0.576 97 Q N 0.338 120.180 119.800 0.071 0.000 2.119 97 Q HA -0.063 4.276 4.340 -0.002 0.000 0.201 97 Q C 0.920 176.935 176.000 0.025 0.000 0.972 97 Q CA 1.136 56.966 55.803 0.045 0.000 0.847 97 Q CB -0.297 28.453 28.738 0.020 0.000 0.903 97 Q HN 0.374 nan 8.270 nan 0.000 0.433 98 N N 0.027 118.721 118.700 -0.009 0.000 2.214 98 N HA 0.092 4.831 4.740 -0.002 0.000 0.214 98 N C 0.064 175.566 175.510 -0.014 0.000 1.132 98 N CA -0.106 52.937 53.050 -0.012 0.000 0.856 98 N CB 0.927 39.396 38.487 -0.031 0.000 1.020 98 N HN 0.130 nan 8.380 nan 0.000 0.509 99 I N 1.943 122.505 120.570 -0.013 0.000 2.752 99 I HA -0.073 4.096 4.170 -0.002 0.000 0.289 99 I C 0.951 177.126 176.117 0.097 0.000 1.197 99 I CA 0.579 61.885 61.300 0.010 0.000 1.432 99 I CB -0.111 37.917 38.000 0.047 0.000 1.359 99 I HN -0.012 nan 8.210 nan 0.000 0.571 100 Q N 5.562 125.433 119.800 0.118 0.000 2.215 100 Q HA 0.452 4.791 4.340 -0.002 0.000 0.256 100 Q C -0.958 175.194 176.000 0.255 0.000 0.972 100 Q CA -0.698 55.206 55.803 0.167 0.000 0.889 100 Q CB 2.433 31.226 28.738 0.091 0.000 1.281 100 Q HN 0.599 nan 8.270 nan 0.000 0.456 101 Y N -1.382 118.965 120.300 0.079 0.000 2.468 101 Y HA 0.867 5.416 4.550 -0.002 0.000 0.342 101 Y C -1.300 174.650 175.900 0.084 0.000 1.021 101 Y CA -1.013 57.140 58.100 0.088 0.000 1.079 101 Y CB 1.486 39.990 38.460 0.073 0.000 1.226 101 Y HN 0.632 nan 8.280 nan 0.000 0.460 102 A N 3.758 126.494 122.820 -0.140 0.000 2.594 102 A HA 0.878 5.197 4.320 -0.002 0.000 0.291 102 A C -1.690 175.732 177.584 -0.271 0.000 1.105 102 A CA -0.658 51.214 52.037 -0.276 0.000 0.694 102 A CB 1.369 20.344 19.000 -0.043 0.000 1.291 102 A HN 1.223 nan 8.150 nan 0.000 0.410 103 F N -0.884 118.770 119.950 -0.493 0.000 2.779 103 F HA 0.695 5.221 4.527 -0.002 0.000 0.316 103 F C -0.768 174.833 175.800 -0.331 0.000 1.164 103 F CA -0.960 56.591 58.000 -0.749 0.000 0.924 103 F CB 1.033 39.729 39.000 -0.507 0.000 1.348 103 F HN 0.751 nan 8.300 nan 0.000 0.467 104 N N -0.149 118.505 118.700 -0.075 0.000 2.404 104 N HA 0.633 5.372 4.740 -0.002 0.000 0.297 104 N C -1.506 174.016 175.510 0.020 0.000 1.163 104 N CA -1.179 51.883 53.050 0.018 0.000 0.864 104 N CB 1.926 40.515 38.487 0.170 0.000 1.247 104 N HN 0.651 nan 8.380 nan 0.000 0.510 105 R N 0.551 121.035 120.500 -0.027 0.000 2.500 105 R HA 0.246 4.585 4.340 -0.002 0.000 0.277 105 R C 0.684 176.952 176.300 -0.053 0.000 1.026 105 R CA -0.912 55.163 56.100 -0.041 0.000 1.058 105 R CB 0.946 31.236 30.300 -0.017 0.000 1.078 105 R HN 0.584 nan 8.270 nan 0.000 0.509 106 K N 1.478 121.825 120.400 -0.088 0.000 2.057 106 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 106 K C 0.150 176.759 176.600 0.014 0.000 1.049 106 K CA 1.570 57.840 56.287 -0.028 0.000 0.931 106 K CB 0.223 32.735 32.500 0.020 0.000 0.714 106 K HN 0.584 nan 8.250 nan 0.000 0.440 107 E N -0.933 119.280 120.200 0.021 0.000 2.340 107 E HA 0.422 4.771 4.350 -0.002 0.000 0.273 107 E C -1.073 175.536 176.600 0.015 0.000 0.891 107 E CA -0.506 55.907 56.400 0.022 0.000 0.757 107 E CB 2.333 32.053 29.700 0.032 0.000 1.231 107 E HN 0.061 nan 8.360 nan 0.000 0.439 116 I N 1.172 121.715 120.570 -0.046 0.000 4.139 116 I HA 0.425 4.594 4.170 -0.002 0.000 0.320 116 I C -0.404 175.675 176.117 -0.063 0.000 1.290 116 I CA -0.014 61.262 61.300 -0.040 0.000 1.253 116 I CB 0.651 38.641 38.000 -0.016 0.000 1.122 116 I HN -0.081 nan 8.210 nan 0.000 0.421 117 I N 2.095 122.617 120.570 -0.081 0.000 2.331 117 I HA 0.207 4.376 4.170 -0.002 0.000 0.292 117 I C -0.203 175.760 176.117 -0.257 0.000 0.998 117 I CA -0.449 60.779 61.300 -0.121 0.000 1.267 117 I CB 1.233 39.196 38.000 -0.062 0.000 1.386 117 I HN -0.309 nan 8.210 nan 0.000 0.476 118 V N 5.964 125.571 119.914 -0.510 0.000 2.333 118 V HA 0.863 4.982 4.120 -0.002 0.000 0.274 118 V C 0.574 176.264 176.094 -0.673 0.000 1.028 118 V CA -0.108 61.775 62.300 -0.694 0.000 0.851 118 V CB 0.477 31.582 31.823 -1.195 0.000 1.000 118 V HN 1.109 nan 8.190 nan 0.000 0.456 119 G N 3.433 111.995 108.800 -0.396 0.000 2.359 119 G HA2 0.113 4.072 3.960 -0.002 0.000 0.303 119 G HA3 0.113 4.072 3.960 -0.002 0.000 0.303 119 G C -0.548 174.248 174.900 -0.174 0.000 1.293 119 G CA -0.644 44.272 45.100 -0.306 0.000 0.964 119 G HN 0.578 nan 8.290 nan 0.000 0.531 120 S N -0.088 115.539 115.700 -0.122 0.000 2.573 120 S HA 0.513 4.982 4.470 -0.002 0.000 0.277 120 S C 1.146 175.705 174.600 -0.069 0.000 1.346 120 S CA 0.382 58.537 58.200 -0.075 0.000 1.034 120 S CB 0.988 64.159 63.200 -0.047 0.000 0.879 120 S HN 1.949 nan 8.310 nan 0.000 0.528 121 A N 2.337 125.124 122.820 -0.056 0.000 2.567 121 A HA 0.113 4.432 4.320 -0.002 0.000 0.240 121 A C 1.036 178.594 177.584 -0.044 0.000 1.053 121 A CA 0.037 52.044 52.037 -0.050 0.000 0.755 121 A CB -0.335 18.640 19.000 -0.041 0.000 0.978 121 A HN 0.897 nan 8.150 nan 0.000 0.507 122 L N 1.553 122.747 121.223 -0.049 0.000 2.492 122 L HA 0.029 4.368 4.340 -0.002 0.000 0.223 122 L C 1.067 177.907 176.870 -0.051 0.000 1.132 122 L CA 0.140 54.950 54.840 -0.050 0.000 0.850 122 L CB -0.361 41.652 42.059 -0.076 0.000 0.966 122 L HN 0.734 nan 8.230 nan 0.000 0.454 123 E N 2.008 122.181 120.200 -0.046 0.000 2.820 123 E HA -0.182 4.167 4.350 -0.002 0.000 0.251 123 E C 0.170 176.751 176.600 -0.030 0.000 0.944 123 E CA 0.386 56.763 56.400 -0.038 0.000 0.955 123 E CB -0.052 29.629 29.700 -0.031 0.000 0.904 123 E HN 0.338 nan 8.360 nan 0.000 0.513 124 N N 1.854 120.538 118.700 -0.028 0.000 2.815 124 N HA -0.217 4.522 4.740 -0.002 0.000 0.247 124 N C -0.627 174.872 175.510 -0.018 0.000 1.030 124 N CA 0.826 53.864 53.050 -0.020 0.000 0.881 124 N CB -0.387 38.090 38.487 -0.016 0.000 1.134 124 N HN 0.388 nan 8.380 nan 0.000 0.582 125 K N 1.015 121.402 120.400 -0.021 0.000 2.118 125 K HA 0.359 4.678 4.320 -0.002 0.000 0.267 125 K C 0.057 176.655 176.600 -0.004 0.000 0.991 125 K CA -0.353 55.928 56.287 -0.010 0.000 0.916 125 K CB 0.939 33.435 32.500 -0.007 0.000 1.041 125 K HN 0.069 nan 8.250 nan 0.000 0.455 126 R N 2.467 122.980 120.500 0.022 0.000 2.210 126 R HA 0.242 4.581 4.340 -0.002 0.000 0.338 126 R C -0.505 175.849 176.300 0.089 0.000 1.062 126 R CA -0.261 55.867 56.100 0.047 0.000 0.902 126 R CB 0.135 30.478 30.300 0.071 0.000 1.050 126 R HN 0.357 nan 8.270 nan 0.000 0.461 127 I N 3.866 124.443 120.570 0.012 0.000 2.377 127 I HA 0.188 4.357 4.170 -0.002 0.000 0.293 127 I C -0.574 175.489 176.117 -0.091 0.000 0.987 127 I CA -0.793 60.496 61.300 -0.017 0.000 1.185 127 I CB 1.541 39.464 38.000 -0.129 0.000 1.341 127 I HN 0.356 nan 8.210 nan 0.000 0.455 128 L N 8.219 129.361 121.223 -0.135 0.000 2.272 128 L HA 0.572 4.911 4.340 -0.002 0.000 0.289 128 L C -0.585 176.172 176.870 -0.190 0.000 1.032 128 L CA 0.077 54.724 54.840 -0.322 0.000 0.810 128 L CB 0.518 42.069 42.059 -0.846 0.000 1.205 128 L HN 0.402 nan 8.230 nan 0.000 0.422 129 I N 6.248 126.712 120.570 -0.176 0.000 2.395 129 I HA 0.284 4.453 4.170 -0.002 0.000 0.289 129 I C -0.041 176.029 176.117 -0.078 0.000 1.023 129 I CA -0.072 61.183 61.300 -0.074 0.000 1.350 129 I CB 1.207 39.130 38.000 -0.128 0.000 1.409 129 I HN 0.611 nan 8.210 nan 0.000 0.507 130 I N 6.129 126.664 120.570 -0.060 0.000 2.404 130 I HA 0.455 4.624 4.170 -0.002 0.000 0.293 130 I C -0.997 175.077 176.117 -0.072 0.000 0.992 130 I CA 0.070 61.294 61.300 -0.128 0.000 1.149 130 I CB 1.345 39.169 38.000 -0.293 0.000 1.315 130 I HN 0.582 nan 8.210 nan 0.000 0.446 131 D N 3.500 123.889 120.400 -0.018 0.000 2.759 131 D HA 0.200 4.839 4.640 -0.002 0.000 0.321 131 D C -0.337 176.022 176.300 0.098 0.000 1.267 131 D CA -0.203 53.813 54.000 0.028 0.000 0.933 131 D CB 1.588 42.415 40.800 0.045 0.000 1.431 131 D HN 0.592 nan 8.370 nan 0.000 0.504 132 D N -0.740 119.717 120.400 0.093 0.000 2.320 132 D HA 0.081 4.720 4.640 -0.002 0.000 0.228 132 D C 0.359 176.691 176.300 0.053 0.000 0.978 132 D CA 0.840 54.913 54.000 0.123 0.000 0.905 132 D CB 0.137 41.012 40.800 0.125 0.000 1.051 132 D HN 0.117 nan 8.370 nan 0.000 0.471 133 V N 0.386 120.310 119.914 0.016 0.000 2.888 133 V HA 0.370 4.489 4.120 -0.002 0.000 0.309 133 V C -0.988 175.093 176.094 -0.021 0.000 1.114 133 V CA -0.834 61.442 62.300 -0.041 0.000 0.940 133 V CB 2.383 34.152 31.823 -0.090 0.000 1.021 133 V HN 0.225 nan 8.190 nan 0.000 0.426 134 M N 2.258 121.844 119.600 -0.023 0.000 2.311 134 M HA 0.491 4.970 4.480 -0.002 0.000 0.325 134 M C 0.186 176.485 176.300 -0.002 0.000 1.061 134 M CA -0.046 55.255 55.300 0.002 0.000 0.957 134 M CB 2.041 34.653 32.600 0.019 0.000 1.646 134 M HN 0.890 nan 8.290 nan 0.000 0.434 135 T N 2.069 116.626 114.554 0.005 0.000 3.397 135 T HA 0.311 4.660 4.350 -0.002 0.000 0.233 135 T C 0.996 175.713 174.700 0.027 0.000 0.969 135 T CA 0.573 62.679 62.100 0.010 0.000 1.316 135 T CB 0.047 68.907 68.868 -0.013 0.000 1.175 135 T HN 0.721 nan 8.240 nan 0.000 0.381 136 A N 0.037 122.871 122.820 0.024 0.000 2.303 136 A HA 0.602 4.921 4.320 -0.002 0.000 0.217 136 A C 1.780 179.387 177.584 0.038 0.000 1.205 136 A CA 0.951 53.007 52.037 0.032 0.000 0.875 136 A CB -0.404 18.612 19.000 0.026 0.000 0.910 136 A HN 0.979 nan 8.150 nan 0.000 0.501 137 G N -1.475 107.350 108.800 0.041 0.000 2.176 137 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.253 137 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.253 137 G C 1.001 175.937 174.900 0.059 0.000 0.979 137 G CA 1.042 46.173 45.100 0.052 0.000 0.641 137 G HN 0.406 nan 8.290 nan 0.000 0.530 138 T N 1.012 115.598 114.554 0.053 0.000 2.652 138 T HA 0.063 4.412 4.350 -0.002 0.000 0.267 138 T C 2.813 177.556 174.700 0.071 0.000 1.039 138 T CA 2.620 64.754 62.100 0.057 0.000 1.153 138 T CB -0.494 68.404 68.868 0.051 0.000 0.863 138 T HN 1.276 nan 8.240 nan 0.000 0.428 139 A N 1.428 124.291 122.820 0.071 0.000 1.940 139 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 139 A C 2.252 179.895 177.584 0.099 0.000 1.176 139 A CA 1.263 53.348 52.037 0.080 0.000 0.631 139 A CB -0.674 18.370 19.000 0.073 0.000 0.814 139 A HN 0.415 nan 8.150 nan 0.000 0.446 140 I N 0.309 120.945 120.570 0.109 0.000 2.286 140 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 140 I C 1.969 178.232 176.117 0.243 0.000 1.104 140 I CA 1.422 62.817 61.300 0.159 0.000 1.397 140 I CB -1.897 36.202 38.000 0.164 0.000 1.072 140 I HN 0.452 nan 8.210 nan 0.000 0.417 141 N N 0.700 119.500 118.700 0.167 0.000 2.094 141 N HA -0.257 4.482 4.740 -0.002 0.000 0.191 141 N C 1.746 177.347 175.510 0.153 0.000 1.023 141 N CA 1.240 54.372 53.050 0.138 0.000 0.857 141 N CB -0.090 38.438 38.487 0.068 0.000 1.013 141 N HN 0.312 nan 8.380 nan 0.000 0.426 142 E N 0.801 121.071 120.200 0.117 0.000 2.049 142 E HA -0.165 4.184 4.350 -0.002 0.000 0.198 142 E C 1.983 178.635 176.600 0.087 0.000 1.007 142 E CA 1.492 57.948 56.400 0.094 0.000 0.809 142 E CB -0.179 29.573 29.700 0.087 0.000 0.749 142 E HN 0.404 nan 8.360 nan 0.000 0.450 143 A N -0.499 122.375 122.820 0.091 0.000 1.933 143 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 143 A C 2.052 179.556 177.584 -0.133 0.000 1.175 143 A CA 1.154 53.199 52.037 0.014 0.000 0.628 143 A CB -0.845 18.185 19.000 0.049 0.000 0.814 143 A HN 0.328 nan 8.150 nan 0.000 0.444 144 F N -0.001 119.861 119.950 -0.147 0.000 2.095 144 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 144 F C 2.420 178.131 175.800 -0.149 0.000 1.104 144 F CA 2.117 59.996 58.000 -0.200 0.000 1.232 144 F CB -0.193 38.672 39.000 -0.225 0.000 0.987 144 F HN 0.417 nan 8.300 nan 0.000 0.475 145 E N 0.588 120.858 120.200 0.116 0.000 2.058 145 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 145 E C 2.233 178.821 176.600 -0.020 0.000 0.997 145 E CA 1.763 58.194 56.400 0.053 0.000 0.801 145 E CB -0.298 29.436 29.700 0.057 0.000 0.746 145 E HN 0.438 nan 8.360 nan 0.000 0.450 146 I N 0.642 121.179 120.570 -0.056 0.000 2.163 146 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 146 I C 2.361 178.357 176.117 -0.203 0.000 1.085 146 I CA 1.174 62.414 61.300 -0.100 0.000 1.347 146 I CB -0.229 37.733 38.000 -0.063 0.000 1.044 146 I HN 0.216 nan 8.210 nan 0.000 0.408 147 I N 0.295 120.661 120.570 -0.340 0.000 2.439 147 I HA -0.244 3.925 4.170 -0.002 0.000 0.251 147 I C 2.735 178.726 176.117 -0.211 0.000 1.139 147 I CA 1.442 62.504 61.300 -0.396 0.000 1.438 147 I CB -0.322 37.326 38.000 -0.587 0.000 1.085 147 I HN 0.308 nan 8.210 nan 0.000 0.427 148 S N 0.991 116.616 115.700 -0.124 0.000 2.383 148 S HA -0.159 4.311 4.470 -0.002 0.000 0.227 148 S C 1.874 176.448 174.600 -0.043 0.000 1.026 148 S CA 1.135 59.307 58.200 -0.046 0.000 0.981 148 S CB -0.522 62.694 63.200 0.026 0.000 0.818 148 S HN 0.366 nan 8.310 nan 0.000 0.472 149 N N 3.013 121.685 118.700 -0.047 0.000 2.094 149 N HA -0.005 4.734 4.740 -0.002 0.000 0.191 149 N C 1.756 177.237 175.510 -0.049 0.000 1.023 149 N CA 1.653 54.680 53.050 -0.038 0.000 0.857 149 N CB -0.919 37.549 38.487 -0.032 0.000 1.013 149 N HN 0.684 nan 8.380 nan 0.000 0.426 150 A N 0.300 123.073 122.820 -0.078 0.000 2.206 150 A HA 0.048 4.367 4.320 -0.002 0.000 0.211 150 A C 0.589 178.132 177.584 -0.070 0.000 1.158 150 A CA 0.323 52.313 52.037 -0.078 0.000 0.761 150 A CB -0.226 18.709 19.000 -0.108 0.000 0.801 150 A HN 0.323 nan 8.150 nan 0.000 0.473 151 K N -1.619 118.742 120.400 -0.065 0.000 3.192 151 K HA -0.150 4.169 4.320 -0.002 0.000 0.278 151 K C 0.596 177.161 176.600 -0.058 0.000 1.164 151 K CA 0.261 56.519 56.287 -0.048 0.000 0.816 151 K CB -2.175 30.305 32.500 -0.033 0.000 1.256 151 K HN 0.647 nan 8.250 nan 0.000 0.497 152 G N 0.779 109.524 108.800 -0.092 0.000 2.528 152 G HA2 0.268 4.227 3.960 -0.002 0.000 0.289 152 G HA3 0.268 4.227 3.960 -0.002 0.000 0.289 152 G C -0.762 174.083 174.900 -0.093 0.000 1.192 152 G CA -0.371 44.669 45.100 -0.101 0.000 0.921 152 G HN 0.173 nan 8.290 nan 0.000 0.512 153 Q N 0.681 120.434 119.800 -0.078 0.000 2.425 153 Q HA 0.366 4.705 4.340 -0.002 0.000 0.254 153 Q C -0.715 175.229 176.000 -0.094 0.000 1.032 153 Q CA -0.538 55.233 55.803 -0.055 0.000 0.798 153 Q CB 1.314 30.044 28.738 -0.013 0.000 1.210 153 Q HN 0.279 nan 8.270 nan 0.000 0.491 154 V N 4.854 124.664 119.914 -0.174 0.000 2.485 154 V HA -0.022 4.097 4.120 -0.002 0.000 0.287 154 V C 1.140 177.171 176.094 -0.104 0.000 1.022 154 V CA 0.375 62.510 62.300 -0.276 0.000 1.067 154 V CB 0.812 32.211 31.823 -0.706 0.000 0.967 154 V HN 0.758 nan 8.190 nan 0.000 0.479 155 V N 1.886 121.756 119.914 -0.074 0.000 3.605 155 V HA 0.772 4.891 4.120 -0.002 0.000 0.284 155 V C 0.660 176.752 176.094 -0.002 0.000 1.386 155 V CA 0.758 63.060 62.300 0.004 0.000 1.053 155 V CB 0.063 31.914 31.823 0.047 0.000 0.857 155 V HN 1.008 nan 8.190 nan 0.000 0.436 156 G N -0.043 108.716 108.800 -0.069 0.000 2.451 156 G HA2 0.559 4.518 3.960 -0.002 0.000 0.292 156 G HA3 0.559 4.518 3.960 -0.002 0.000 0.292 156 G C -1.188 173.644 174.900 -0.114 0.000 1.427 156 G CA 0.084 45.146 45.100 -0.063 0.000 0.792 156 G HN 1.111 nan 8.290 nan 0.000 0.498 157 S N -1.223 114.437 115.700 -0.066 0.000 2.541 157 S HA 0.815 5.284 4.470 -0.002 0.000 0.271 157 S C -1.242 173.335 174.600 -0.039 0.000 1.133 157 S CA -0.710 57.451 58.200 -0.065 0.000 0.876 157 S CB 1.991 65.186 63.200 -0.008 0.000 1.105 157 S HN 1.499 nan 8.310 nan 0.000 0.470 158 I N 3.105 123.656 120.570 -0.032 0.000 2.582 158 I HA 0.706 4.875 4.170 -0.002 0.000 0.292 158 I C -1.357 174.821 176.117 0.101 0.000 1.066 158 I CA -1.345 59.973 61.300 0.030 0.000 1.053 158 I CB 1.558 39.590 38.000 0.054 0.000 1.241 158 I HN 0.939 nan 8.210 nan 0.000 0.421 159 I N 3.774 124.398 120.570 0.091 0.000 2.934 159 I HA 0.696 4.865 4.170 -0.002 0.000 0.306 159 I C 0.499 176.581 176.117 -0.059 0.000 1.110 159 I CA -0.830 60.524 61.300 0.090 0.000 1.019 159 I CB 2.028 40.037 38.000 0.014 0.000 1.227 159 I HN 0.576 nan 8.210 nan 0.000 0.434 160 A N 3.201 125.934 122.820 -0.144 0.000 1.897 160 A HA 0.175 4.494 4.320 -0.002 0.000 0.215 160 A C 0.716 178.043 177.584 -0.428 0.000 1.181 160 A CA 1.221 52.961 52.037 -0.495 0.000 0.620 160 A CB -0.134 18.654 19.000 -0.353 0.000 0.821 160 A HN 0.636 nan 8.150 nan 0.000 0.443 161 L N 0.073 121.102 121.223 -0.323 0.000 2.376 161 L HA 0.501 4.840 4.340 -0.002 0.000 0.275 161 L C -1.541 175.233 176.870 -0.159 0.000 0.987 161 L CA -0.708 53.941 54.840 -0.318 0.000 0.828 161 L CB 1.891 43.611 42.059 -0.565 0.000 1.249 161 L HN 0.119 nan 8.230 nan 0.000 0.409 162 D N 3.810 124.149 120.400 -0.103 0.000 2.380 162 D HA 0.225 4.864 4.640 -0.002 0.000 0.230 162 D C 0.828 177.120 176.300 -0.013 0.000 1.154 162 D CA -0.034 53.940 54.000 -0.044 0.000 0.859 162 D CB 1.008 41.790 40.800 -0.029 0.000 1.045 162 D HN 0.569 nan 8.370 nan 0.000 0.495 163 R N 2.336 122.849 120.500 0.021 0.000 2.316 163 R HA -0.000 4.339 4.340 -0.002 0.000 0.202 163 R C 0.370 176.742 176.300 0.120 0.000 1.029 163 R CA 0.223 56.386 56.100 0.105 0.000 1.018 163 R CB -0.038 30.325 30.300 0.105 0.000 0.888 163 R HN 0.593 nan 8.270 nan 0.000 0.471 164 Q N 0.305 120.146 119.800 0.068 0.000 2.468 164 Q HA -0.205 4.134 4.340 -0.002 0.000 0.289 164 Q C -1.033 175.026 176.000 0.099 0.000 1.299 164 Q CA 0.908 56.749 55.803 0.062 0.000 0.838 164 Q CB -1.268 27.492 28.738 0.036 0.000 1.195 164 Q HN 0.499 nan 8.270 nan 0.000 0.456 165 E N -0.176 120.089 120.200 0.110 0.000 2.249 165 E HA 0.548 4.897 4.350 -0.002 0.000 0.263 165 E C 0.301 176.958 176.600 0.095 0.000 0.950 165 E CA -0.561 55.919 56.400 0.132 0.000 0.827 165 E CB 1.628 31.424 29.700 0.160 0.000 1.220 165 E HN 0.164 nan 8.360 nan 0.000 0.411 166 V N -0.710 119.267 119.914 0.104 0.000 3.051 166 V HA 0.032 4.151 4.120 -0.002 0.000 0.306 166 V C 1.144 177.281 176.094 0.072 0.000 1.083 166 V CA -0.454 61.894 62.300 0.080 0.000 1.104 166 V CB 0.957 32.827 31.823 0.079 0.000 1.027 166 V HN 0.594 nan 8.190 nan 0.000 0.483 167 V N 1.469 121.415 119.914 0.053 0.000 2.358 167 V HA 0.000 4.119 4.120 -0.002 0.000 0.246 167 V C 1.234 177.361 176.094 0.054 0.000 1.047 167 V CA 2.219 64.546 62.300 0.045 0.000 1.035 167 V CB -0.005 31.836 31.823 0.030 0.000 0.658 167 V HN 1.140 nan 8.190 nan 0.000 0.452 168 S N -1.678 114.057 115.700 0.059 0.000 2.537 168 S HA 0.285 4.754 4.470 -0.002 0.000 0.270 168 S C 0.813 175.451 174.600 0.063 0.000 1.142 168 S CA 0.091 58.331 58.200 0.067 0.000 0.870 168 S CB 1.963 65.189 63.200 0.043 0.000 1.112 168 S HN 0.461 nan 8.310 nan 0.000 0.466 169 T N 0.513 115.110 114.554 0.071 0.000 3.007 169 T HA -0.017 4.332 4.350 -0.002 0.000 0.270 169 T C 0.806 175.506 174.700 -0.001 0.000 1.107 169 T CA 1.303 63.413 62.100 0.016 0.000 1.118 169 T CB -0.475 68.372 68.868 -0.034 0.000 0.889 169 T HN 0.575 nan 8.240 nan 0.000 0.506 170 D N 1.669 122.076 120.400 0.011 0.000 2.178 170 D HA 0.010 4.649 4.640 -0.002 0.000 0.202 170 D C 0.607 176.907 176.300 0.000 0.000 0.974 170 D CA 0.732 54.734 54.000 0.003 0.000 0.841 170 D CB -0.651 40.154 40.800 0.008 0.000 0.953 170 D HN 0.564 nan 8.370 nan 0.000 0.478 171 D N 0.335 120.738 120.400 0.005 0.000 2.450 171 D HA -0.016 4.623 4.640 -0.002 0.000 0.247 171 D C 1.133 177.431 176.300 -0.003 0.000 1.162 171 D CA 0.145 54.146 54.000 0.002 0.000 0.879 171 D CB 0.831 41.635 40.800 0.007 0.000 1.163 171 D HN -0.101 nan 8.370 nan 0.000 0.472 172 K N 2.807 123.204 120.400 -0.006 0.000 2.031 172 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 172 K C 1.703 178.300 176.600 -0.006 0.000 1.049 172 K CA 0.818 57.100 56.287 -0.007 0.000 0.939 172 K CB 0.008 32.503 32.500 -0.008 0.000 0.717 172 K HN 0.539 nan 8.250 nan 0.000 0.438 173 E N 0.338 120.535 120.200 -0.005 0.000 2.110 173 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 173 E C 0.717 177.317 176.600 0.000 0.000 0.988 173 E CA 1.000 57.398 56.400 -0.004 0.000 0.804 173 E CB -0.037 29.660 29.700 -0.005 0.000 0.745 173 E HN 0.464 nan 8.360 nan 0.000 0.458 174 G N 0.688 109.489 108.800 0.003 0.000 2.176 174 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 174 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 174 G C 0.052 174.961 174.900 0.015 0.000 1.024 174 G CA 0.355 45.460 45.100 0.009 0.000 0.755 174 G HN 0.224 nan 8.290 nan 0.000 0.507 175 L N 1.191 122.422 121.223 0.012 0.000 2.461 175 L HA 0.370 4.709 4.340 -0.002 0.000 0.272 175 L C 1.672 178.557 176.870 0.025 0.000 1.197 175 L CA 0.347 55.196 54.840 0.015 0.000 0.836 175 L CB 0.759 42.823 42.059 0.009 0.000 1.105 175 L HN 0.551 nan 8.230 nan 0.000 0.477 176 S N 1.887 117.604 115.700 0.028 0.000 2.600 176 S HA 0.253 4.722 4.470 -0.002 0.000 0.265 176 S C 1.127 175.748 174.600 0.036 0.000 1.325 176 S CA -0.195 58.028 58.200 0.037 0.000 1.002 176 S CB 1.496 64.717 63.200 0.036 0.000 0.921 176 S HN 0.708 nan 8.310 nan 0.000 0.554 177 A N 1.828 124.672 122.820 0.041 0.000 1.892 177 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 177 A C 2.509 180.120 177.584 0.044 0.000 1.188 177 A CA 2.607 54.668 52.037 0.041 0.000 0.631 177 A CB -2.219 16.806 19.000 0.043 0.000 0.822 177 A HN 1.273 nan 8.150 nan 0.000 0.447 178 T N -2.485 112.094 114.554 0.041 0.000 2.821 178 T HA -0.203 4.146 4.350 -0.002 0.000 0.267 178 T C 1.898 176.626 174.700 0.046 0.000 1.046 178 T CA 1.620 63.748 62.100 0.045 0.000 1.139 178 T CB -0.449 68.440 68.868 0.034 0.000 0.871 178 T HN 0.597 nan 8.240 nan 0.000 0.454 179 Q N 0.599 120.420 119.800 0.035 0.000 2.084 179 Q HA -0.055 4.284 4.340 -0.002 0.000 0.202 179 Q C 2.681 178.697 176.000 0.028 0.000 0.978 179 Q CA 1.920 57.741 55.803 0.030 0.000 0.844 179 Q CB -0.466 28.285 28.738 0.022 0.000 0.898 179 Q HN 0.572 nan 8.270 nan 0.000 0.426 180 T N 0.352 114.920 114.554 0.025 0.000 2.746 180 T HA -0.127 4.222 4.350 -0.002 0.000 0.267 180 T C 1.995 176.708 174.700 0.022 0.000 1.039 180 T CA 1.349 63.456 62.100 0.011 0.000 1.142 180 T CB -0.260 68.612 68.868 0.008 0.000 0.866 180 T HN 0.048 nan 8.240 nan 0.000 0.444 181 V N 1.483 121.435 119.914 0.063 0.000 2.261 181 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 181 V C 2.737 178.937 176.094 0.176 0.000 1.047 181 V CA 1.905 64.288 62.300 0.138 0.000 1.015 181 V CB -0.963 30.942 31.823 0.137 0.000 0.642 181 V HN 0.427 nan 8.190 nan 0.000 0.446 182 S N -0.567 115.203 115.700 0.117 0.000 2.359 182 S HA -0.278 4.191 4.470 -0.002 0.000 0.223 182 S C 2.095 176.738 174.600 0.073 0.000 1.039 182 S CA 1.896 60.159 58.200 0.104 0.000 1.042 182 S CB -0.374 62.867 63.200 0.069 0.000 0.915 182 S HN 0.505 nan 8.310 nan 0.000 0.439 183 K N 1.284 121.702 120.400 0.030 0.000 2.097 183 K HA -0.065 4.254 4.320 -0.002 0.000 0.205 183 K C 2.183 178.747 176.600 -0.060 0.000 1.050 183 K CA 1.230 57.513 56.287 -0.008 0.000 0.938 183 K CB -0.193 32.297 32.500 -0.016 0.000 0.718 183 K HN 0.241 nan 8.250 nan 0.000 0.442 184 K N -0.802 119.530 120.400 -0.113 0.000 2.103 184 K HA -0.133 4.186 4.320 -0.002 0.000 0.204 184 K C 1.277 177.589 176.600 -0.480 0.000 1.052 184 K CA 1.352 57.438 56.287 -0.335 0.000 0.945 184 K CB 0.063 32.281 32.500 -0.469 0.000 0.722 184 K HN 0.128 nan 8.250 nan 0.000 0.443 185 Y N -1.343 118.924 120.300 -0.055 0.000 2.430 185 Y HA 0.260 4.809 4.550 -0.002 0.000 0.248 185 Y C 1.089 177.008 175.900 0.031 0.000 1.108 185 Y CA 0.219 58.312 58.100 -0.011 0.000 1.264 185 Y CB 1.363 39.834 38.460 0.020 0.000 1.172 185 Y HN 0.226 nan 8.280 nan 0.000 0.520 186 G N 1.827 110.709 108.800 0.136 0.000 2.176 186 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.252 186 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.252 186 G C 0.032 175.003 174.900 0.118 0.000 1.024 186 G CA 0.471 45.630 45.100 0.099 0.000 0.755 186 G HN 0.481 nan 8.290 nan 0.000 0.507 187 I N -2.343 118.319 120.570 0.154 0.000 2.530 187 I HA 0.797 4.966 4.170 -0.002 0.000 0.297 187 I C -2.179 173.998 176.117 0.101 0.000 1.011 187 I CA -3.365 58.013 61.300 0.130 0.000 1.107 187 I CB 2.153 40.248 38.000 0.160 0.000 1.285 187 I HN -0.105 nan 8.210 nan 0.000 0.436 188 P HA 0.114 nan 4.420 nan 0.000 0.271 188 P C -0.702 176.629 177.300 0.052 0.000 1.216 188 P CA -0.149 62.985 63.100 0.057 0.000 0.776 188 P CB 1.420 33.148 31.700 0.046 0.000 0.881 189 V N 4.720 124.664 119.914 0.050 0.000 2.304 189 V HA 0.247 4.366 4.120 -0.002 0.000 0.278 189 V C 0.516 176.626 176.094 0.026 0.000 1.018 189 V CA -0.511 61.815 62.300 0.043 0.000 0.814 189 V CB 0.790 32.648 31.823 0.059 0.000 1.021 189 V HN 0.376 nan 8.190 nan 0.000 0.440 190 L N 4.075 125.306 121.223 0.013 0.000 2.399 190 L HA 0.780 5.119 4.340 -0.002 0.000 0.266 190 L C 0.393 177.258 176.870 -0.009 0.000 1.114 190 L CA -0.077 54.766 54.840 0.006 0.000 0.804 190 L CB 1.732 43.793 42.059 0.003 0.000 1.146 190 L HN 0.744 nan 8.230 nan 0.000 0.451 191 S N 0.008 115.690 115.700 -0.030 0.000 2.540 191 S HA 0.500 4.969 4.470 -0.002 0.000 0.275 191 S C 0.531 175.045 174.600 -0.143 0.000 1.123 191 S CA -0.850 57.298 58.200 -0.086 0.000 0.907 191 S CB 1.516 64.675 63.200 -0.069 0.000 1.081 191 S HN 0.531 nan 8.310 nan 0.000 0.476 192 I N 1.258 121.642 120.570 -0.310 0.000 2.163 192 I HA -0.075 4.094 4.170 -0.002 0.000 0.243 192 I C 0.798 176.711 176.117 -0.341 0.000 1.085 192 I CA 1.374 62.422 61.300 -0.420 0.000 1.347 192 I CB -0.164 37.280 38.000 -0.927 0.000 1.044 192 I HN 0.709 nan 8.210 nan 0.000 0.408 193 V N -3.952 115.805 119.914 -0.261 0.000 3.159 193 V HA 0.610 4.729 4.120 -0.002 0.000 0.308 193 V C -0.525 175.615 176.094 0.076 0.000 1.190 193 V CA -0.792 61.503 62.300 -0.009 0.000 1.037 193 V CB 1.795 33.627 31.823 0.015 0.000 1.060 193 V HN -0.025 nan 8.190 nan 0.000 0.437 194 S N 0.605 116.453 115.700 0.246 0.000 2.689 194 S HA 0.603 5.072 4.470 -0.002 0.000 0.306 194 S C 0.560 175.105 174.600 -0.092 0.000 1.104 194 S CA -0.228 57.933 58.200 -0.065 0.000 0.973 194 S CB 1.636 64.694 63.200 -0.236 0.000 1.121 194 S HN 1.103 nan 8.310 nan 0.000 0.523 195 L N 2.073 123.250 121.223 -0.077 0.000 2.079 195 L HA 0.010 4.349 4.340 -0.002 0.000 0.210 195 L C 1.881 178.700 176.870 -0.084 0.000 1.081 195 L CA 1.651 56.456 54.840 -0.059 0.000 0.752 195 L CB -0.611 41.446 42.059 -0.003 0.000 0.896 195 L HN 0.830 nan 8.230 nan 0.000 0.433 196 I N -1.047 119.434 120.570 -0.149 0.000 2.264 196 I HA -0.403 3.766 4.170 -0.002 0.000 0.248 196 I C 2.256 178.321 176.117 -0.086 0.000 1.111 196 I CA 1.710 62.924 61.300 -0.143 0.000 1.382 196 I CB -0.164 37.722 38.000 -0.190 0.000 1.060 196 I HN 0.487 nan 8.210 nan 0.000 0.418 197 H N 0.231 119.305 119.070 0.006 0.000 2.353 197 H HA -0.142 4.413 4.556 -0.002 0.000 0.300 197 H C 2.265 177.637 175.328 0.073 0.000 1.090 197 H CA 1.837 57.897 56.048 0.020 0.000 1.327 197 H CB -0.073 29.671 29.762 -0.031 0.000 1.383 197 H HN 0.333 nan 8.280 nan 0.000 0.508 198 I N 0.440 121.107 120.570 0.162 0.000 2.226 198 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 198 I C 1.800 177.990 176.117 0.121 0.000 1.100 198 I CA 0.699 62.089 61.300 0.150 0.000 1.374 198 I CB -0.076 37.972 38.000 0.079 0.000 1.057 198 I HN 0.293 nan 8.210 nan 0.000 0.413 199 I N 0.519 121.122 120.570 0.056 0.000 2.163 199 I HA -0.218 3.951 4.170 -0.002 0.000 0.240 199 I C 2.607 178.752 176.117 0.046 0.000 1.081 199 I CA 1.796 63.111 61.300 0.026 0.000 1.353 199 I CB -1.750 36.247 38.000 -0.005 0.000 1.054 199 I HN 0.255 nan 8.210 nan 0.000 0.407 200 T N 0.364 114.964 114.554 0.078 0.000 2.639 200 T HA -0.232 4.117 4.350 -0.002 0.000 0.261 200 T C 1.940 176.709 174.700 0.114 0.000 1.053 200 T CA 1.486 63.640 62.100 0.089 0.000 1.158 200 T CB -0.811 68.127 68.868 0.116 0.000 0.863 200 T HN 0.241 nan 8.240 nan 0.000 0.413 201 Y N 1.826 122.154 120.300 0.046 0.000 2.224 201 Y HA 0.127 4.677 4.550 -0.001 0.000 0.289 201 Y C 0.503 176.422 175.900 0.031 0.000 1.146 201 Y CA 0.743 58.865 58.100 0.036 0.000 1.182 201 Y CB -0.303 38.181 38.460 0.040 0.000 0.983 201 Y HN 0.102 nan 8.280 nan 0.000 0.524 202 L N 1.752 123.012 121.223 0.061 0.000 2.294 202 L HA 0.285 4.624 4.340 -0.002 0.000 0.283 202 L C 0.492 177.347 176.870 -0.025 0.000 1.015 202 L CA -0.085 54.746 54.840 -0.016 0.000 0.831 202 L CB 1.434 43.561 42.059 0.114 0.000 1.217 202 L HN 0.237 nan 8.230 nan 0.000 0.420 203 E N 1.575 121.731 120.200 -0.073 0.000 2.564 203 E HA 0.100 4.449 4.350 -0.002 0.000 0.203 203 E C 1.646 178.195 176.600 -0.085 0.000 0.867 203 E CA 0.481 56.837 56.400 -0.072 0.000 1.250 203 E CB 0.074 29.738 29.700 -0.059 0.000 1.215 203 E HN 0.572 nan 8.360 nan 0.000 0.566 204 G N 1.774 110.524 108.800 -0.082 0.000 2.471 204 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 204 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 204 G C 1.677 176.535 174.900 -0.070 0.000 1.125 204 G CA 0.316 45.372 45.100 -0.072 0.000 0.775 204 G HN -0.006 nan 8.290 nan 0.000 0.548 205 R N 0.140 120.601 120.500 -0.066 0.000 2.189 205 R HA 0.126 4.465 4.340 -0.002 0.000 0.218 205 R C 0.648 176.892 176.300 -0.093 0.000 1.074 205 R CA 0.203 56.281 56.100 -0.037 0.000 0.991 205 R CB -0.392 29.918 30.300 0.016 0.000 0.883 205 R HN 0.344 nan 8.270 nan 0.000 0.457 206 I N 2.783 123.241 120.570 -0.186 0.000 2.321 206 I HA 0.059 4.228 4.170 -0.002 0.000 0.291 206 I C 0.829 176.797 176.117 -0.248 0.000 0.998 206 I CA -0.635 60.432 61.300 -0.388 0.000 1.227 206 I CB 1.533 39.233 38.000 -0.500 0.000 1.368 206 I HN -0.006 nan 8.210 nan 0.000 0.466 207 T N 2.505 116.924 114.554 -0.226 0.000 2.802 207 T HA 0.226 4.575 4.350 -0.002 0.000 0.305 207 T C 1.321 175.951 174.700 -0.117 0.000 1.053 207 T CA -0.070 61.952 62.100 -0.130 0.000 1.058 207 T CB 1.397 70.214 68.868 -0.086 0.000 0.988 207 T HN 0.664 nan 8.240 nan 0.000 0.539 208 A N 0.515 123.291 122.820 -0.073 0.000 1.902 208 A HA -0.078 4.241 4.320 -0.002 0.000 0.217 208 A C 2.412 179.971 177.584 -0.042 0.000 1.181 208 A CA 1.371 53.376 52.037 -0.053 0.000 0.623 208 A CB -0.908 18.071 19.000 -0.034 0.000 0.818 208 A HN 0.933 nan 8.150 nan 0.000 0.443 209 E N -0.009 120.171 120.200 -0.034 0.000 2.031 209 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 209 E C 1.975 178.567 176.600 -0.014 0.000 0.994 209 E CA 1.586 57.978 56.400 -0.014 0.000 0.800 209 E CB -0.285 29.413 29.700 -0.004 0.000 0.752 209 E HN 0.772 nan 8.360 nan 0.000 0.447 210 E N 0.408 120.577 120.200 -0.052 0.000 2.153 210 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 210 E C 2.030 178.582 176.600 -0.079 0.000 0.988 210 E CA 1.202 57.559 56.400 -0.072 0.000 0.811 210 E CB -0.032 29.526 29.700 -0.237 0.000 0.746 210 E HN -0.049 nan 8.360 nan 0.000 0.466 211 K N 0.973 121.312 120.400 -0.103 0.000 2.057 211 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 211 K C 2.118 178.714 176.600 -0.006 0.000 1.050 211 K CA 1.785 58.029 56.287 -0.072 0.000 0.935 211 K CB -0.254 32.199 32.500 -0.079 0.000 0.715 211 K HN 0.113 nan 8.250 nan 0.000 0.439 212 S N -0.312 115.392 115.700 0.006 0.000 2.387 212 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 212 S C 2.043 176.685 174.600 0.070 0.000 1.026 212 S CA 1.001 59.221 58.200 0.033 0.000 0.972 212 S CB -0.277 62.938 63.200 0.025 0.000 0.814 212 S HN 0.262 nan 8.310 nan 0.000 0.477 213 K N 1.261 121.709 120.400 0.080 0.000 2.057 213 K HA 0.116 4.435 4.320 -0.002 0.000 0.207 213 K C 1.925 178.640 176.600 0.191 0.000 1.049 213 K CA 1.620 57.986 56.287 0.132 0.000 0.931 213 K CB -0.496 32.083 32.500 0.132 0.000 0.714 213 K HN 0.477 nan 8.250 nan 0.000 0.440 214 I N 0.649 121.318 120.570 0.165 0.000 2.179 214 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 214 I C 2.045 178.293 176.117 0.218 0.000 1.088 214 I CA 1.393 62.815 61.300 0.203 0.000 1.357 214 I CB -0.232 37.834 38.000 0.110 0.000 1.051 214 I HN 0.246 nan 8.210 nan 0.000 0.409 215 E N 0.377 120.659 120.200 0.137 0.000 2.118 215 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 215 E C 2.242 178.919 176.600 0.130 0.000 0.992 215 E CA 1.238 57.706 56.400 0.113 0.000 0.804 215 E CB -0.101 29.638 29.700 0.065 0.000 0.741 215 E HN 0.577 nan 8.360 nan 0.000 0.458 216 Q N -0.332 119.554 119.800 0.143 0.000 2.046 216 Q HA -0.182 4.157 4.340 -0.002 0.000 0.200 216 Q C 1.980 178.081 176.000 0.170 0.000 0.975 216 Q CA 1.294 57.174 55.803 0.127 0.000 0.836 216 Q CB -0.255 28.554 28.738 0.119 0.000 0.896 216 Q HN 0.357 nan 8.270 nan 0.000 0.428 217 Y N 1.277 121.665 120.300 0.147 0.000 2.151 217 Y HA -0.239 4.310 4.550 -0.002 0.000 0.284 217 Y C 1.749 177.785 175.900 0.227 0.000 1.166 217 Y CA 1.406 59.647 58.100 0.234 0.000 1.163 217 Y CB -0.032 38.606 38.460 0.296 0.000 0.974 217 Y HN 0.029 nan 8.280 nan 0.000 0.511 218 L N -0.052 121.363 121.223 0.319 0.000 2.291 218 L HA -0.190 4.149 4.340 -0.002 0.000 0.214 218 L C 2.438 179.344 176.870 0.060 0.000 1.120 218 L CA 0.624 55.586 54.840 0.204 0.000 0.799 218 L CB -0.505 41.679 42.059 0.209 0.000 0.925 218 L HN 0.303 nan 8.230 nan 0.000 0.446 219 Q N -0.616 119.200 119.800 0.027 0.000 2.084 219 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 219 Q C 2.333 178.266 176.000 -0.112 0.000 0.978 219 Q CA 2.305 58.091 55.803 -0.028 0.000 0.844 219 Q CB -0.518 28.208 28.738 -0.020 0.000 0.898 219 Q HN 0.498 nan 8.270 nan 0.000 0.426 220 T N -1.436 112.982 114.554 -0.227 0.000 2.894 220 T HA -0.079 4.270 4.350 -0.002 0.000 0.258 220 T C 1.257 175.627 174.700 -0.550 0.000 1.043 220 T CA 0.752 62.574 62.100 -0.464 0.000 1.141 220 T CB -0.010 68.442 68.868 -0.693 0.000 0.873 220 T HN 0.210 nan 8.240 nan 0.000 0.449 221 Y N 1.007 121.167 120.300 -0.234 0.000 2.498 221 Y HA 0.501 5.050 4.550 -0.002 0.000 0.259 221 Y C 1.759 177.618 175.900 -0.068 0.000 1.086 221 Y CA -0.891 57.076 58.100 -0.221 0.000 1.287 221 Y CB -0.362 37.796 38.460 -0.503 0.000 1.146 221 Y HN 0.287 nan 8.280 nan 0.000 0.523 222 G N 1.111 109.975 108.800 0.107 0.000 2.432 222 G HA2 0.345 4.304 3.960 -0.002 0.000 0.239 222 G HA3 0.345 4.304 3.960 -0.002 0.000 0.239 222 G C 0.182 175.124 174.900 0.071 0.000 1.291 222 G CA 0.059 45.228 45.100 0.115 0.000 0.863 222 G HN 0.371 nan 8.290 nan 0.000 0.560 223 A N 2.500 125.362 122.820 0.070 0.000 2.448 223 A HA 0.523 4.842 4.320 -0.002 0.000 0.239 223 A C 1.170 178.771 177.584 0.029 0.000 1.080 223 A CA 0.036 52.101 52.037 0.045 0.000 0.779 223 A CB 0.174 19.199 19.000 0.042 0.000 1.026 223 A HN 0.806 nan 8.150 nan 0.000 0.499 224 S N 0.000 115.712 115.700 0.019 0.000 2.498 224 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 224 S CA 0.000 58.207 58.200 0.012 0.000 1.107 224 S CB 0.000 63.204 63.200 0.007 0.000 0.593 224 S HN 0.000 nan 8.310 nan 0.000 0.517