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 3nuw_1_D DATA FIRST_RESID 2 DATA SEQUENCE TARYIAIDWG STNLRAWLYQ GEECLESRQS EAGVTRLNGR SPAAVLAEIT DATA SEQUENCE QHWRDGATPV VXAGXVGSNV GWKIAPYLPL PAAFSDIGQQ LTAVGDNIWI DATA SEQUENCE IPGLCVSRDD NHNVXRGEET QLLGARALAP SSVYVXPGTH CKWVLADRRQ DATA SEQUENCE IHDFRTVLTG ELHHLLLQLS LVGAGLPPQE TSAAAFAAGL QRGINNPAVL DATA SEQUENCE PQLFEVRASH VLGALPREQV SEFLSGLLIG AEVATLSDTF AGQQAISLVA DATA SEQUENCE GSSLTSRYQQ AFAAIGREVS AVAGDTAFQT GIRSIAYAVA N 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.761 174.700 0.102 0.000 1.109 2 T CA 0.000 62.151 62.100 0.085 0.000 1.349 2 T CB 0.000 68.904 68.868 0.061 0.000 0.612 3 A N 1.898 124.789 122.820 0.118 0.000 2.378 3 A HA 0.870 5.190 4.320 -0.000 0.000 0.293 3 A C 0.040 177.742 177.584 0.196 0.000 1.250 3 A CA -1.023 51.086 52.037 0.121 0.000 0.915 3 A CB 0.700 19.752 19.000 0.087 0.000 1.402 3 A HN 0.445 nan 8.150 nan 0.000 0.502 4 R N -0.760 119.839 120.500 0.164 0.000 2.490 4 R HA 0.515 4.855 4.340 -0.000 0.000 0.278 4 R C -1.331 175.144 176.300 0.292 0.000 1.069 4 R CA 0.040 56.241 56.100 0.168 0.000 1.080 4 R CB 0.686 31.037 30.300 0.084 0.000 1.030 4 R HN 0.769 nan 8.270 nan 0.000 0.491 5 Y N -1.648 118.706 120.300 0.090 0.000 2.677 5 Y HA 0.560 5.110 4.550 -0.000 0.000 0.334 5 Y C -1.397 174.596 175.900 0.155 0.000 1.196 5 Y CA -1.380 56.788 58.100 0.113 0.000 1.059 5 Y CB 1.069 39.579 38.460 0.084 0.000 1.315 5 Y HN 0.385 nan 8.280 nan 0.000 0.455 6 I N 2.595 123.305 120.570 0.234 0.000 2.406 6 I HA 0.755 4.925 4.170 -0.000 0.000 0.290 6 I C -0.390 175.954 176.117 0.377 0.000 0.999 6 I CA -1.133 60.306 61.300 0.233 0.000 1.124 6 I CB 1.799 39.993 38.000 0.324 0.000 1.289 6 I HN 0.895 nan 8.210 nan 0.000 0.441 7 A N 7.883 130.958 122.820 0.424 0.000 2.305 7 A HA 0.832 5.152 4.320 -0.000 0.000 0.322 7 A C -0.678 177.300 177.584 0.656 0.000 1.187 7 A CA -0.437 51.916 52.037 0.527 0.000 0.825 7 A CB 0.807 20.103 19.000 0.495 0.000 1.164 7 A HN 0.546 nan 8.150 nan 0.000 0.498 8 I N 2.172 123.099 120.570 0.596 0.000 2.499 8 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 8 I C -1.225 175.274 176.117 0.637 0.000 1.048 8 I CA -0.416 61.198 61.300 0.524 0.000 1.062 8 I CB 1.958 40.185 38.000 0.379 0.000 1.238 8 I HN 0.659 nan 8.210 nan 0.000 0.426 9 D N 6.538 127.274 120.400 0.560 0.000 2.441 9 D HA 0.205 4.845 4.640 -0.000 0.000 0.231 9 D C -1.356 175.139 176.300 0.325 0.000 1.073 9 D CA -0.105 54.139 54.000 0.408 0.000 0.850 9 D CB 0.928 41.801 40.800 0.122 0.000 1.062 9 D HN 0.301 nan 8.370 nan 0.000 0.524 10 W N 5.346 126.757 121.300 0.184 0.000 2.363 10 W HA 0.599 5.259 4.660 -0.000 0.000 0.314 10 W C -0.125 176.462 176.519 0.113 0.000 0.994 10 W CA -1.081 56.347 57.345 0.138 0.000 1.449 10 W CB 1.111 30.669 29.460 0.165 0.000 1.248 10 W HN 0.406 nan 8.180 nan 0.000 0.409 11 G N 1.479 110.546 108.800 0.445 0.000 2.583 11 G HA2 0.273 4.233 3.960 -0.000 0.000 0.280 11 G HA3 0.273 4.233 3.960 -0.000 0.000 0.280 11 G C 0.512 175.540 174.900 0.213 0.000 1.376 11 G CA -0.318 44.935 45.100 0.254 0.000 1.043 11 G HN 0.239 nan 8.290 nan 0.000 0.538 12 S N -1.104 114.677 115.700 0.134 0.000 2.383 12 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 12 S C 2.130 176.796 174.600 0.109 0.000 1.026 12 S CA 1.880 60.136 58.200 0.094 0.000 0.981 12 S CB -0.121 63.124 63.200 0.075 0.000 0.818 12 S HN 0.892 nan 8.310 nan 0.000 0.472 13 T N -2.197 112.427 114.554 0.115 0.000 3.111 13 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 13 T C -0.250 174.504 174.700 0.091 0.000 0.983 13 T CA -0.503 61.652 62.100 0.092 0.000 0.900 13 T CB 0.011 68.915 68.868 0.060 0.000 1.132 13 T HN 0.120 nan 8.240 nan 0.000 0.531 14 N N 0.265 119.042 118.700 0.128 0.000 2.405 14 N HA 0.649 5.389 4.740 -0.000 0.000 0.274 14 N C -2.329 173.237 175.510 0.094 0.000 1.170 14 N CA -0.719 52.376 53.050 0.075 0.000 0.848 14 N CB 2.264 40.777 38.487 0.043 0.000 1.629 14 N HN 0.261 nan 8.380 nan 0.000 0.481 15 L N 1.545 122.729 121.223 -0.065 0.000 2.436 15 L HA 0.680 5.020 4.340 -0.000 0.000 0.268 15 L C -1.354 175.347 176.870 -0.281 0.000 0.974 15 L CA -0.255 54.425 54.840 -0.265 0.000 0.826 15 L CB 1.604 43.271 42.059 -0.653 0.000 1.291 15 L HN 0.586 nan 8.230 nan 0.000 0.406 16 R N 3.574 123.903 120.500 -0.284 0.000 2.686 16 R HA 0.955 5.295 4.340 -0.000 0.000 0.286 16 R C -1.376 174.630 176.300 -0.490 0.000 0.969 16 R CA -0.758 55.048 56.100 -0.491 0.000 0.898 16 R CB 2.242 32.167 30.300 -0.624 0.000 1.183 16 R HN 0.832 nan 8.270 nan 0.000 0.456 17 A N 2.542 125.014 122.820 -0.581 0.000 2.449 17 A HA 0.736 5.056 4.320 -0.000 0.000 0.302 17 A C -1.738 175.768 177.584 -0.130 0.000 1.048 17 A CA -0.624 51.348 52.037 -0.108 0.000 0.708 17 A CB 1.469 20.512 19.000 0.072 0.000 1.274 17 A HN 0.611 nan 8.150 nan 0.000 0.410 18 W N 1.759 123.212 121.300 0.255 0.000 2.998 18 W HA 0.485 5.145 4.660 -0.000 0.000 0.335 18 W C -1.338 175.024 176.519 -0.261 0.000 1.110 18 W CA -0.785 56.571 57.345 0.018 0.000 1.230 18 W CB 2.083 31.648 29.460 0.176 0.000 1.405 18 W HN 0.614 nan 8.180 nan 0.000 0.493 19 L N 3.792 124.630 121.223 -0.642 0.000 2.265 19 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 19 L C -1.437 175.076 176.870 -0.595 0.000 1.033 19 L CA -0.441 53.926 54.840 -0.787 0.000 0.814 19 L CB 0.186 41.349 42.059 -1.494 0.000 1.203 19 L HN 0.232 nan 8.230 nan 0.000 0.423 20 Y N 2.800 122.753 120.300 -0.579 0.000 2.409 20 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 20 Y C -0.190 175.505 175.900 -0.342 0.000 1.033 20 Y CA -0.415 57.376 58.100 -0.514 0.000 1.094 20 Y CB 1.856 39.822 38.460 -0.822 0.000 1.210 20 Y HN 0.556 nan 8.280 nan 0.000 0.456 21 Q N 2.208 121.994 119.800 -0.024 0.000 2.425 21 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 21 Q C 0.476 176.560 176.000 0.140 0.000 1.032 21 Q CA 0.317 56.149 55.803 0.048 0.000 0.798 21 Q CB 0.697 29.433 28.738 -0.003 0.000 1.210 21 Q HN 0.907 nan 8.270 nan 0.000 0.491 22 G N 3.330 112.268 108.800 0.230 0.000 2.596 22 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.304 22 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.304 22 G C 0.569 175.637 174.900 0.280 0.000 1.189 22 G CA 0.500 45.737 45.100 0.229 0.000 0.986 22 G HN 0.655 nan 8.290 nan 0.000 0.548 23 E N 1.486 121.795 120.200 0.181 0.000 2.489 23 E HA 0.162 4.512 4.350 -0.000 0.000 0.193 23 E C 0.863 177.632 176.600 0.281 0.000 1.057 23 E CA 0.167 56.679 56.400 0.186 0.000 0.866 23 E CB 0.303 30.050 29.700 0.078 0.000 0.916 23 E HN 0.498 nan 8.360 nan 0.000 0.500 24 E N 1.076 121.404 120.200 0.212 0.000 2.146 24 E HA 0.091 4.441 4.350 -0.000 0.000 0.282 24 E C -1.189 175.317 176.600 -0.156 0.000 0.989 24 E CA -0.401 56.032 56.400 0.055 0.000 0.799 24 E CB 1.005 30.706 29.700 0.003 0.000 1.088 24 E HN 0.040 nan 8.360 nan 0.000 0.397 25 C N 7.455 126.515 119.300 -0.401 0.000 2.492 25 C HA 0.204 4.664 4.460 -0.000 0.000 0.362 25 C C 1.673 176.390 174.990 -0.455 0.000 1.207 25 C CA -0.448 58.052 59.018 -0.863 0.000 1.626 25 C CB -1.669 25.637 27.740 -0.723 0.000 2.239 25 C HN 0.916 nan 8.230 nan 0.000 0.547 26 L N 3.078 124.029 121.223 -0.453 0.000 2.093 26 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 26 L C 1.280 177.979 176.870 -0.286 0.000 1.085 26 L CA 1.347 55.998 54.840 -0.316 0.000 0.755 26 L CB -0.216 41.649 42.059 -0.323 0.000 0.904 26 L HN 0.784 nan 8.230 nan 0.000 0.435 27 E N -1.348 118.630 120.200 -0.370 0.000 2.409 27 E HA 0.294 4.644 4.350 -0.000 0.000 0.280 27 E C -1.539 174.962 176.600 -0.163 0.000 1.079 27 E CA -0.424 55.854 56.400 -0.203 0.000 0.840 27 E CB 1.866 31.511 29.700 -0.093 0.000 1.309 27 E HN -0.007 nan 8.360 nan 0.000 0.447 28 S N 1.863 117.561 115.700 -0.003 0.000 2.549 28 S HA 0.781 5.251 4.470 -0.000 0.000 0.280 28 S C -0.733 173.869 174.600 0.003 0.000 1.109 28 S CA -1.001 57.163 58.200 -0.060 0.000 0.905 28 S CB 2.030 65.135 63.200 -0.159 0.000 1.081 28 S HN 0.494 nan 8.310 nan 0.000 0.477 29 R N 0.401 120.852 120.500 -0.082 0.000 2.725 29 R HA 0.550 4.890 4.340 -0.000 0.000 0.277 29 R C -1.373 174.766 176.300 -0.270 0.000 0.987 29 R CA -0.667 55.356 56.100 -0.129 0.000 0.901 29 R CB 2.490 32.720 30.300 -0.117 0.000 1.207 29 R HN 0.835 nan 8.270 nan 0.000 0.463 30 Q N 0.781 120.451 119.800 -0.218 0.000 2.413 30 Q HA 0.554 4.894 4.340 -0.000 0.000 0.276 30 Q C -1.540 174.351 176.000 -0.182 0.000 1.099 30 Q CA -0.491 55.180 55.803 -0.220 0.000 0.814 30 Q CB 2.502 31.139 28.738 -0.167 0.000 1.379 30 Q HN 0.513 nan 8.270 nan 0.000 0.436 31 S N 1.432 117.025 115.700 -0.179 0.000 2.540 31 S HA 0.256 4.725 4.470 -0.000 0.000 0.275 31 S C -0.338 174.207 174.600 -0.090 0.000 1.123 31 S CA -0.515 57.599 58.200 -0.143 0.000 0.907 31 S CB 1.677 64.763 63.200 -0.190 0.000 1.081 31 S HN 0.819 nan 8.310 nan 0.000 0.476 32 E N 2.037 122.204 120.200 -0.055 0.000 2.516 32 E HA 0.086 4.436 4.350 -0.000 0.000 0.199 32 E C 0.545 177.153 176.600 0.014 0.000 1.069 32 E CA 0.198 56.587 56.400 -0.018 0.000 0.876 32 E CB 0.096 29.788 29.700 -0.014 0.000 0.843 32 E HN 0.586 nan 8.360 nan 0.000 0.530 33 A N 1.463 124.289 122.820 0.010 0.000 3.126 33 A HA 0.355 4.675 4.320 -0.000 0.000 0.268 33 A C 0.702 178.432 177.584 0.243 0.000 1.605 33 A CA -0.148 51.938 52.037 0.081 0.000 1.305 33 A CB -0.323 18.704 19.000 0.046 0.000 1.160 33 A HN 0.184 nan 8.150 nan 0.000 0.609 34 G N -0.597 108.347 108.800 0.240 0.000 2.684 34 G HA2 0.310 4.270 3.960 -0.000 0.000 0.255 34 G HA3 0.310 4.270 3.960 -0.000 0.000 0.255 34 G C 1.204 176.283 174.900 0.298 0.000 1.219 34 G CA 0.154 45.479 45.100 0.374 0.000 0.901 34 G HN 1.104 nan 8.290 nan 0.000 0.548 35 V N -1.999 117.985 119.914 0.117 0.000 2.759 35 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 35 V C 2.327 178.393 176.094 -0.046 0.000 1.080 35 V CA 2.125 64.356 62.300 -0.116 0.000 1.101 35 V CB -1.105 30.505 31.823 -0.356 0.000 0.698 35 V HN 0.828 nan 8.190 nan 0.000 0.477 36 T N -2.375 112.182 114.554 0.005 0.000 3.188 36 T HA 0.216 4.566 4.350 -0.000 0.000 0.250 36 T C 1.243 175.956 174.700 0.021 0.000 1.077 36 T CA 0.396 62.500 62.100 0.008 0.000 0.967 36 T CB -0.300 68.580 68.868 0.020 0.000 1.006 36 T HN 0.544 nan 8.240 nan 0.000 0.552 37 R N -0.265 120.258 120.500 0.037 0.000 2.637 37 R HA 0.392 4.732 4.340 -0.000 0.000 0.446 37 R C 0.478 176.806 176.300 0.046 0.000 1.024 37 R CA -0.212 55.914 56.100 0.044 0.000 1.080 37 R CB -0.007 30.332 30.300 0.065 0.000 1.421 37 R HN 0.142 nan 8.270 nan 0.000 0.593 38 L N 0.575 121.815 121.223 0.028 0.000 2.179 38 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 38 L C 0.682 177.556 176.870 0.005 0.000 1.096 38 L CA 1.321 56.176 54.840 0.025 0.000 0.779 38 L CB -0.750 41.302 42.059 -0.011 0.000 0.922 38 L HN 0.447 nan 8.230 nan 0.000 0.443 39 N N -0.167 118.532 118.700 -0.002 0.000 2.780 39 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 39 N C 0.905 176.404 175.510 -0.018 0.000 1.102 39 N CA 1.149 54.194 53.050 -0.008 0.000 0.697 39 N CB -1.344 37.140 38.487 -0.005 0.000 1.028 39 N HN 0.521 nan 8.380 nan 0.000 0.554 40 G N -0.629 108.156 108.800 -0.025 0.000 2.187 40 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 40 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 40 G C 0.187 175.060 174.900 -0.045 0.000 1.000 40 G CA 0.740 45.818 45.100 -0.035 0.000 0.718 40 G HN 0.710 nan 8.290 nan 0.000 0.519 41 R N 0.596 121.069 120.500 -0.044 0.000 2.459 41 R HA 0.508 4.848 4.340 -0.000 0.000 0.281 41 R C 1.099 177.348 176.300 -0.086 0.000 1.050 41 R CA 0.289 56.357 56.100 -0.054 0.000 1.055 41 R CB 0.637 30.915 30.300 -0.036 0.000 1.045 41 R HN 0.452 nan 8.270 nan 0.000 0.495 42 S N 3.465 119.095 115.700 -0.118 0.000 2.580 42 S HA 0.177 4.647 4.470 -0.000 0.000 0.274 42 S C -1.648 172.791 174.600 -0.268 0.000 1.329 42 S CA -1.232 56.846 58.200 -0.203 0.000 1.036 42 S CB 1.371 64.451 63.200 -0.200 0.000 0.919 42 S HN 0.484 nan 8.310 nan 0.000 0.515 43 P HA -0.092 nan 4.420 nan 0.000 0.216 43 P C 1.546 178.471 177.300 -0.625 0.000 1.150 43 P CA 1.713 64.494 63.100 -0.532 0.000 0.837 43 P CB -0.331 30.756 31.700 -1.021 0.000 0.786 44 A N 0.887 123.167 122.820 -0.900 0.000 1.873 44 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 44 A C 2.511 180.016 177.584 -0.131 0.000 1.193 44 A CA 2.671 54.453 52.037 -0.425 0.000 0.629 44 A CB -1.631 17.254 19.000 -0.192 0.000 0.826 44 A HN 0.239 nan 8.150 nan 0.000 0.447 45 A N -0.846 121.892 122.820 -0.137 0.000 1.930 45 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 45 A C 2.224 179.767 177.584 -0.068 0.000 1.175 45 A CA 1.688 53.676 52.037 -0.082 0.000 0.627 45 A CB -0.866 18.085 19.000 -0.081 0.000 0.815 45 A HN 0.406 nan 8.150 nan 0.000 0.443 46 V N -0.333 119.552 119.914 -0.048 0.000 2.343 46 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 46 V C 2.489 178.526 176.094 -0.095 0.000 1.051 46 V CA 1.989 64.269 62.300 -0.034 0.000 1.036 46 V CB -0.752 31.127 31.823 0.094 0.000 0.654 46 V HN 0.599 nan 8.190 nan 0.000 0.451 47 L N 0.688 121.903 121.223 -0.013 0.000 2.056 47 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 47 L C 2.474 179.321 176.870 -0.039 0.000 1.078 47 L CA 2.192 57.026 54.840 -0.011 0.000 0.749 47 L CB -0.881 41.349 42.059 0.286 0.000 0.901 47 L HN 0.215 nan 8.230 nan 0.000 0.433 48 A N -0.392 122.414 122.820 -0.023 0.000 1.892 48 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 48 A C 2.308 179.809 177.584 -0.138 0.000 1.188 48 A CA 2.138 54.139 52.037 -0.060 0.000 0.631 48 A CB -0.890 18.080 19.000 -0.049 0.000 0.822 48 A HN 0.660 nan 8.150 nan 0.000 0.447 49 E N -0.541 119.570 120.200 -0.148 0.000 2.051 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 49 E C 1.889 178.327 176.600 -0.270 0.000 0.991 49 E CA 1.389 57.678 56.400 -0.186 0.000 0.799 49 E CB -0.285 29.325 29.700 -0.149 0.000 0.748 49 E HN 0.590 nan 8.360 nan 0.000 0.449 50 I N 0.769 121.164 120.570 -0.291 0.000 2.493 50 I HA -0.162 4.007 4.170 -0.000 0.000 0.254 50 I C 1.812 177.551 176.117 -0.630 0.000 1.160 50 I CA 1.742 62.801 61.300 -0.401 0.000 1.445 50 I CB 0.050 37.833 38.000 -0.362 0.000 1.086 50 I HN 0.335 nan 8.210 nan 0.000 0.433 51 T N -2.032 112.236 114.554 -0.475 0.000 3.092 51 T HA 0.100 4.450 4.350 -0.000 0.000 0.258 51 T C 0.699 175.139 174.700 -0.434 0.000 1.031 51 T CA -0.592 61.216 62.100 -0.487 0.000 0.925 51 T CB -0.298 68.547 68.868 -0.038 0.000 1.036 51 T HN 0.502 nan 8.240 nan 0.000 0.544 52 Q N 0.953 120.492 119.800 -0.435 0.000 2.361 52 Q HA 0.050 4.390 4.340 -0.000 0.000 0.276 52 Q C -0.159 175.655 176.000 -0.311 0.000 1.022 52 Q CA -0.017 55.570 55.803 -0.360 0.000 0.898 52 Q CB -0.042 28.475 28.738 -0.368 0.000 1.246 52 Q HN 0.500 nan 8.270 nan 0.000 0.410 53 H N 0.481 119.507 119.070 -0.074 0.000 3.641 53 H HA -0.158 4.398 4.556 -0.000 0.000 0.193 53 H C -0.317 175.144 175.328 0.221 0.000 1.013 53 H CA 1.636 57.704 56.048 0.034 0.000 1.212 53 H CB -1.143 28.627 29.762 0.013 0.000 1.089 53 H HN 0.832 nan 8.280 nan 0.000 0.339 54 W N 1.260 122.605 121.300 0.074 0.000 3.114 54 W HA 0.236 4.896 4.660 -0.000 0.000 0.279 54 W C 1.231 177.779 176.519 0.048 0.000 1.277 54 W CA -0.037 57.340 57.345 0.053 0.000 1.630 54 W CB 0.405 29.886 29.460 0.036 0.000 1.087 54 W HN -0.123 nan 8.180 nan 0.000 0.637 55 R N 2.176 122.826 120.500 0.249 0.000 2.407 55 R HA 0.229 4.569 4.340 -0.000 0.000 0.303 55 R C -0.098 176.276 176.300 0.123 0.000 0.981 55 R CA -0.005 56.198 56.100 0.171 0.000 0.905 55 R CB 1.399 31.775 30.300 0.126 0.000 1.099 55 R HN 0.022 nan 8.270 nan 0.000 0.459 56 D N 0.375 120.842 120.400 0.111 0.000 2.726 56 D HA 0.227 4.866 4.640 -0.000 0.000 0.241 56 D C 1.155 177.502 176.300 0.077 0.000 1.150 56 D CA -0.560 53.491 54.000 0.085 0.000 1.089 56 D CB -0.404 40.444 40.800 0.079 0.000 1.260 56 D HN 0.338 nan 8.370 nan 0.000 0.637 57 G N -0.986 107.853 108.800 0.065 0.000 2.408 57 G HA2 0.171 4.131 3.960 -0.000 0.000 0.217 57 G HA3 0.171 4.131 3.960 -0.000 0.000 0.217 57 G C 0.861 175.804 174.900 0.071 0.000 1.150 57 G CA 0.786 45.922 45.100 0.060 0.000 0.776 57 G HN 0.696 nan 8.290 nan 0.000 0.542 58 A N 0.093 122.959 122.820 0.076 0.000 2.749 58 A HA 0.577 4.897 4.320 -0.000 0.000 0.299 58 A C 0.270 177.918 177.584 0.107 0.000 1.105 58 A CA -0.191 51.896 52.037 0.084 0.000 0.987 58 A CB 0.248 19.286 19.000 0.064 0.000 1.180 58 A HN 0.028 nan 8.150 nan 0.000 0.528 59 T N 4.109 118.738 114.554 0.125 0.000 2.929 59 T HA 0.405 4.755 4.350 -0.000 0.000 0.331 59 T C -2.730 172.085 174.700 0.192 0.000 1.120 59 T CA -1.117 61.077 62.100 0.157 0.000 0.973 59 T CB 0.948 69.907 68.868 0.151 0.000 1.036 59 T HN 0.326 nan 8.240 nan 0.000 0.502 60 P HA 0.250 nan 4.420 nan 0.000 0.271 60 P C -0.713 176.770 177.300 0.305 0.000 1.218 60 P CA -0.348 62.923 63.100 0.286 0.000 0.780 60 P CB 0.867 32.739 31.700 0.286 0.000 0.901 61 V N 3.705 123.802 119.914 0.306 0.000 2.370 61 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 61 V C 0.706 177.000 176.094 0.333 0.000 1.023 61 V CA -0.427 62.052 62.300 0.299 0.000 0.857 61 V CB 1.610 33.577 31.823 0.239 0.000 0.985 61 V HN 0.335 nan 8.190 nan 0.000 0.443 68 G N 1.283 110.066 108.800 -0.027 0.000 3.189 68 G HA2 0.293 4.253 3.960 -0.000 0.000 0.225 68 G HA3 0.293 4.253 3.960 -0.000 0.000 0.225 68 G C 0.645 175.491 174.900 -0.090 0.000 1.159 68 G CA 0.825 45.894 45.100 -0.051 0.000 0.763 68 G HN 0.851 nan 8.290 nan 0.000 0.549 69 S N 0.535 116.191 115.700 -0.074 0.000 2.655 69 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 69 S C 1.497 176.060 174.600 -0.062 0.000 1.240 69 S CA 0.104 58.255 58.200 -0.080 0.000 0.986 69 S CB 0.963 64.143 63.200 -0.033 0.000 0.985 69 S HN 0.211 nan 8.310 nan 0.000 0.562 70 N N 0.035 118.708 118.700 -0.046 0.000 2.520 70 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 70 N C 1.140 176.638 175.510 -0.020 0.000 1.068 70 N CA 1.191 54.225 53.050 -0.027 0.000 0.911 70 N CB -0.937 37.543 38.487 -0.010 0.000 0.961 70 N HN 0.719 nan 8.380 nan 0.000 0.446 71 V N -4.347 115.552 119.914 -0.025 0.000 3.444 71 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 71 V C 0.930 176.985 176.094 -0.065 0.000 1.371 71 V CA -0.164 62.116 62.300 -0.033 0.000 1.141 71 V CB -0.391 31.421 31.823 -0.020 0.000 1.037 71 V HN 0.241 nan 8.190 nan 0.000 0.433 72 G N -1.306 107.452 108.800 -0.070 0.000 2.736 72 G HA2 0.282 4.242 3.960 -0.000 0.000 0.229 72 G HA3 0.282 4.242 3.960 -0.000 0.000 0.229 72 G C 0.132 175.007 174.900 -0.041 0.000 1.380 72 G CA -0.074 44.958 45.100 -0.113 0.000 1.040 72 G HN 0.162 nan 8.290 nan 0.000 0.568 73 W N 0.241 121.383 121.300 -0.262 0.000 2.381 73 W HA 0.211 4.871 4.660 -0.000 0.000 0.321 73 W C 0.648 177.094 176.519 -0.121 0.000 1.196 73 W CA 1.101 58.330 57.345 -0.195 0.000 1.304 73 W CB 0.014 29.347 29.460 -0.212 0.000 1.166 73 W HN 0.287 nan 8.180 nan 0.000 0.473 74 K N 0.005 120.498 120.400 0.156 0.000 2.525 74 K HA 0.240 4.560 4.320 -0.000 0.000 0.254 74 K C -0.640 175.939 176.600 -0.035 0.000 0.934 74 K CA -0.666 55.640 56.287 0.030 0.000 0.802 74 K CB 1.458 33.919 32.500 -0.065 0.000 1.295 74 K HN -0.192 nan 8.250 nan 0.000 0.433 75 I N 2.947 123.494 120.570 -0.038 0.000 2.668 75 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 75 I C 0.340 176.408 176.117 -0.081 0.000 1.168 75 I CA 0.140 61.397 61.300 -0.072 0.000 1.424 75 I CB 0.789 38.749 38.000 -0.068 0.000 1.377 75 I HN 0.588 nan 8.210 nan 0.000 0.560 76 A N 9.155 131.912 122.820 -0.105 0.000 2.412 76 A HA 0.581 4.901 4.320 -0.000 0.000 0.334 76 A C -2.326 175.177 177.584 -0.134 0.000 1.419 76 A CA -1.578 50.407 52.037 -0.087 0.000 0.930 76 A CB -0.158 18.807 19.000 -0.059 0.000 1.149 76 A HN 0.411 nan 8.150 nan 0.000 0.515 77 P HA 0.062 nan 4.420 nan 0.000 0.266 77 P C -0.592 176.677 177.300 -0.051 0.000 1.195 77 P CA 0.319 63.359 63.100 -0.099 0.000 0.768 77 P CB 0.072 31.765 31.700 -0.012 0.000 0.838 78 Y N 1.119 121.441 120.300 0.037 0.000 2.805 78 Y HA -0.016 4.534 4.550 -0.000 0.000 0.337 78 Y C 1.082 177.005 175.900 0.038 0.000 1.252 78 Y CA 0.522 58.649 58.100 0.045 0.000 1.515 78 Y CB -0.329 38.170 38.460 0.065 0.000 1.305 78 Y HN 0.142 nan 8.280 nan 0.000 0.600 79 L N 6.785 128.130 121.223 0.203 0.000 2.265 79 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 79 L C -2.161 174.777 176.870 0.113 0.000 1.058 79 L CA -2.121 52.787 54.840 0.114 0.000 0.809 79 L CB 0.903 42.998 42.059 0.060 0.000 1.179 79 L HN 0.394 nan 8.230 nan 0.000 0.429 80 P HA 0.215 nan 4.420 nan 0.000 0.279 80 P C -0.643 176.681 177.300 0.039 0.000 1.239 80 P CA -0.309 62.829 63.100 0.063 0.000 0.789 80 P CB 1.044 32.771 31.700 0.045 0.000 0.933 81 L N 4.389 125.638 121.223 0.044 0.000 2.399 81 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 81 L C -1.505 175.372 176.870 0.012 0.000 1.114 81 L CA -2.023 52.832 54.840 0.025 0.000 0.804 81 L CB 0.149 42.249 42.059 0.068 0.000 1.146 81 L HN 0.268 nan 8.230 nan 0.000 0.451 82 P HA 0.291 nan 4.420 nan 0.000 0.276 82 P C -1.199 176.063 177.300 -0.064 0.000 1.230 82 P CA -0.254 62.831 63.100 -0.025 0.000 0.776 82 P CB 1.343 33.058 31.700 0.025 0.000 0.888 83 A N 2.187 124.928 122.820 -0.132 0.000 2.475 83 A HA 0.706 5.026 4.320 -0.000 0.000 0.301 83 A C -0.436 177.014 177.584 -0.223 0.000 1.059 83 A CA -0.750 51.207 52.037 -0.133 0.000 0.710 83 A CB 1.618 20.557 19.000 -0.103 0.000 1.288 83 A HN 0.603 nan 8.150 nan 0.000 0.408 84 A N 0.496 123.225 122.820 -0.151 0.000 2.371 84 A HA 0.569 4.889 4.320 -0.000 0.000 0.257 84 A C 0.459 177.957 177.584 -0.143 0.000 1.089 84 A CA -0.306 51.651 52.037 -0.134 0.000 0.794 84 A CB -0.410 18.570 19.000 -0.034 0.000 1.029 84 A HN 0.880 nan 8.150 nan 0.000 0.488 85 F N 1.776 121.679 119.950 -0.078 0.000 2.115 85 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 85 F C 2.883 178.636 175.800 -0.078 0.000 1.092 85 F CA 2.541 60.489 58.000 -0.087 0.000 1.245 85 F CB -0.530 38.413 39.000 -0.095 0.000 0.995 85 F HN 0.647 nan 8.300 nan 0.000 0.481 86 S N -0.768 114.997 115.700 0.109 0.000 2.469 86 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 86 S C 1.556 176.153 174.600 -0.004 0.000 0.998 86 S CA 1.384 59.605 58.200 0.036 0.000 0.957 86 S CB -0.514 62.701 63.200 0.026 0.000 0.764 86 S HN 0.322 nan 8.310 nan 0.000 0.514 87 D N 1.904 122.294 120.400 -0.016 0.000 2.144 87 D HA 0.078 4.717 4.640 -0.000 0.000 0.200 87 D C 1.804 178.084 176.300 -0.034 0.000 0.978 87 D CA 0.846 54.828 54.000 -0.030 0.000 0.833 87 D CB -0.395 40.382 40.800 -0.038 0.000 0.961 87 D HN 0.460 nan 8.370 nan 0.000 0.470 88 I N 0.943 121.494 120.570 -0.032 0.000 2.163 88 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 88 I C 2.458 178.544 176.117 -0.051 0.000 1.085 88 I CA 1.587 62.868 61.300 -0.032 0.000 1.347 88 I CB -0.421 37.563 38.000 -0.027 0.000 1.044 88 I HN 0.024 nan 8.210 nan 0.000 0.408 89 G N -0.594 108.167 108.800 -0.066 0.000 2.598 89 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 89 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 89 G C 1.470 176.282 174.900 -0.146 0.000 1.131 89 G CA 0.229 45.262 45.100 -0.111 0.000 0.785 89 G HN 0.425 nan 8.290 nan 0.000 0.539 90 Q N -0.897 118.841 119.800 -0.102 0.000 2.282 90 Q HA 0.208 4.548 4.340 -0.000 0.000 0.206 90 Q C 0.813 176.768 176.000 -0.075 0.000 0.878 90 Q CA 0.075 55.815 55.803 -0.105 0.000 0.944 90 Q CB 0.702 29.397 28.738 -0.072 0.000 1.100 90 Q HN 0.416 nan 8.270 nan 0.000 0.509 91 Q N 0.539 120.306 119.800 -0.054 0.000 2.215 91 Q HA 0.279 4.619 4.340 -0.000 0.000 0.337 91 Q C -0.903 175.101 176.000 0.007 0.000 0.887 91 Q CA -0.156 55.637 55.803 -0.016 0.000 1.134 91 Q CB 0.974 29.708 28.738 -0.007 0.000 1.303 91 Q HN 0.212 nan 8.270 nan 0.000 0.421 92 L N 0.789 122.014 121.223 0.004 0.000 2.439 92 L HA 0.253 4.593 4.340 -0.000 0.000 0.269 92 L C 0.456 177.439 176.870 0.188 0.000 1.179 92 L CA 0.158 55.051 54.840 0.088 0.000 0.828 92 L CB 0.765 42.863 42.059 0.065 0.000 1.106 92 L HN 0.073 nan 8.230 nan 0.000 0.467 93 T N 2.270 116.917 114.554 0.156 0.000 2.743 93 T HA 0.439 4.789 4.350 -0.000 0.000 0.293 93 T C 0.198 174.937 174.700 0.065 0.000 0.945 93 T CA -0.517 61.634 62.100 0.085 0.000 1.030 93 T CB 1.243 70.102 68.868 -0.014 0.000 0.912 93 T HN 0.666 nan 8.240 nan 0.000 0.483 94 A N 2.652 125.459 122.820 -0.021 0.000 2.363 94 A HA 0.492 4.812 4.320 -0.000 0.000 0.270 94 A C 1.147 178.491 177.584 -0.400 0.000 1.121 94 A CA -0.668 51.124 52.037 -0.408 0.000 0.800 94 A CB 0.214 18.915 19.000 -0.498 0.000 1.052 94 A HN 0.903 nan 8.150 nan 0.000 0.493 95 V N 0.240 119.817 119.914 -0.561 0.000 3.319 95 V HA 0.608 4.728 4.120 -0.000 0.000 0.317 95 V C 0.735 176.611 176.094 -0.362 0.000 1.411 95 V CA 0.145 62.113 62.300 -0.553 0.000 1.112 95 V CB -1.120 30.016 31.823 -1.145 0.000 1.031 95 V HN 2.355 nan 8.190 nan 0.000 0.448 96 G N 0.511 109.076 108.800 -0.392 0.000 2.697 96 G HA2 0.199 4.159 3.960 -0.000 0.000 0.686 96 G HA3 0.199 4.159 3.960 -0.000 0.000 0.686 96 G C -0.217 174.523 174.900 -0.267 0.000 1.179 96 G CA 0.077 45.020 45.100 -0.261 0.000 0.765 96 G HN 1.187 nan 8.290 nan 0.000 0.649 97 D N -0.023 120.262 120.400 -0.192 0.000 2.835 97 D HA -0.176 4.464 4.640 -0.000 0.000 0.230 97 D C 0.826 177.050 176.300 -0.128 0.000 1.130 97 D CA 2.311 56.246 54.000 -0.108 0.000 0.738 97 D CB -1.007 39.770 40.800 -0.039 0.000 1.090 97 D HN 1.797 nan 8.370 nan 0.000 0.433 98 N N -0.881 117.680 118.700 -0.232 0.000 2.735 98 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 98 N C -0.938 174.431 175.510 -0.234 0.000 1.083 98 N CA 1.358 54.343 53.050 -0.108 0.000 0.703 98 N CB -1.102 37.474 38.487 0.147 0.000 1.005 98 N HN 0.668 nan 8.380 nan 0.000 0.550 99 I N 0.264 120.480 120.570 -0.591 0.000 2.389 99 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 99 I C -0.232 175.470 176.117 -0.690 0.000 0.999 99 I CA -0.665 60.393 61.300 -0.403 0.000 1.129 99 I CB 0.785 38.632 38.000 -0.256 0.000 1.288 99 I HN 0.019 nan 8.210 nan 0.000 0.444 100 W N 6.448 127.711 121.300 -0.060 0.000 2.864 100 W HA 0.713 5.373 4.660 -0.000 0.000 0.343 100 W C -0.736 175.749 176.519 -0.057 0.000 1.109 100 W CA -0.514 56.786 57.345 -0.075 0.000 1.192 100 W CB 1.264 30.701 29.460 -0.038 0.000 1.426 100 W HN 0.111 nan 8.180 nan 0.000 0.529 101 I N 3.010 123.673 120.570 0.155 0.000 2.436 101 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 101 I C -0.334 175.842 176.117 0.099 0.000 1.010 101 I CA -1.005 60.349 61.300 0.091 0.000 1.098 101 I CB 1.246 39.239 38.000 -0.012 0.000 1.266 101 I HN 0.191 nan 8.210 nan 0.000 0.434 102 I N 8.307 128.933 120.570 0.094 0.000 2.471 102 I HA 0.180 4.350 4.170 -0.000 0.000 0.286 102 I C -1.876 174.267 176.117 0.043 0.000 1.079 102 I CA -1.429 59.906 61.300 0.059 0.000 1.398 102 I CB 0.359 38.392 38.000 0.055 0.000 1.403 102 I HN 0.308 nan 8.210 nan 0.000 0.530 103 P HA 0.195 nan 4.420 nan 0.000 0.276 103 P C 0.024 177.352 177.300 0.046 0.000 1.252 103 P CA -0.273 62.834 63.100 0.012 0.000 0.802 103 P CB 0.802 32.510 31.700 0.014 0.000 1.035 104 G N 0.410 109.254 108.800 0.074 0.000 2.535 104 G HA2 0.572 4.532 3.960 -0.000 0.000 0.282 104 G HA3 0.572 4.532 3.960 -0.000 0.000 0.282 104 G C -0.759 174.306 174.900 0.275 0.000 1.350 104 G CA -0.754 44.472 45.100 0.210 0.000 1.039 104 G HN 0.442 nan 8.290 nan 0.000 0.509 105 L N -1.027 120.355 121.223 0.264 0.000 2.354 105 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 105 L C -0.118 176.890 176.870 0.229 0.000 1.008 105 L CA -0.939 54.017 54.840 0.195 0.000 0.819 105 L CB 2.205 44.294 42.059 0.050 0.000 1.339 105 L HN 0.821 nan 8.230 nan 0.000 0.420 106 C N 0.007 119.435 119.300 0.213 0.000 3.173 106 C HA 0.924 5.384 4.460 -0.000 0.000 0.310 106 C C -0.810 174.209 174.990 0.049 0.000 1.306 106 C CA -0.719 58.342 59.018 0.072 0.000 1.426 106 C CB 1.378 29.015 27.740 -0.172 0.000 1.800 106 C HN 0.515 nan 8.230 nan 0.000 0.470 107 V N 1.362 121.193 119.914 -0.138 0.000 2.841 107 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 107 V C -0.311 175.660 176.094 -0.205 0.000 1.090 107 V CA -0.082 62.099 62.300 -0.198 0.000 0.930 107 V CB 2.003 33.600 31.823 -0.377 0.000 1.014 107 V HN 1.135 nan 8.190 nan 0.000 0.425 108 S N 4.394 119.982 115.700 -0.187 0.000 2.680 108 S HA 0.713 5.183 4.470 -0.000 0.000 0.262 108 S C -0.804 173.643 174.600 -0.254 0.000 1.138 108 S CA -0.744 57.324 58.200 -0.221 0.000 1.072 108 S CB 0.485 63.660 63.200 -0.042 0.000 1.097 108 S HN 0.992 nan 8.310 nan 0.000 0.468 109 R N 2.402 122.625 120.500 -0.462 0.000 2.747 109 R HA 0.402 4.742 4.340 -0.000 0.000 0.272 109 R C 0.237 176.315 176.300 -0.370 0.000 1.032 109 R CA -0.766 55.160 56.100 -0.289 0.000 0.896 109 R CB -0.087 30.101 30.300 -0.187 0.000 1.253 109 R HN 0.392 nan 8.270 nan 0.000 0.461 110 D N 0.443 120.759 120.400 -0.139 0.000 2.126 110 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 110 D C 0.529 176.810 176.300 -0.031 0.000 1.001 110 D CA 2.430 56.412 54.000 -0.029 0.000 0.841 110 D CB 0.030 40.823 40.800 -0.011 0.000 0.949 110 D HN 0.684 nan 8.370 nan 0.000 0.446 111 D N -0.856 119.490 120.400 -0.089 0.000 2.342 111 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 111 D C -0.266 175.979 176.300 -0.092 0.000 1.101 111 D CA -0.200 53.766 54.000 -0.056 0.000 0.837 111 D CB -0.349 40.425 40.800 -0.045 0.000 0.938 111 D HN 0.005 nan 8.370 nan 0.000 0.508 112 N N 0.236 118.802 118.700 -0.224 0.000 2.752 112 N HA 0.117 4.857 4.740 -0.000 0.000 0.268 112 N C -2.232 173.006 175.510 -0.453 0.000 1.190 112 N CA -0.317 52.593 53.050 -0.233 0.000 0.897 112 N CB 0.657 39.019 38.487 -0.209 0.000 1.515 112 N HN -0.010 nan 8.380 nan 0.000 0.567 113 H N 1.779 120.779 119.070 -0.117 0.000 2.505 113 H HA 0.637 5.193 4.556 -0.000 0.000 0.338 113 H C -0.394 174.834 175.328 -0.166 0.000 1.057 113 H CA -0.535 55.436 56.048 -0.129 0.000 1.202 113 H CB 1.202 30.915 29.762 -0.081 0.000 1.466 113 H HN 0.338 nan 8.280 nan 0.000 0.499 114 N N 1.457 120.064 118.700 -0.154 0.000 2.504 114 N HA 0.417 5.157 4.740 -0.000 0.000 0.268 114 N C -1.322 174.117 175.510 -0.117 0.000 1.184 114 N CA -0.417 52.506 53.050 -0.211 0.000 0.875 114 N CB 2.954 41.080 38.487 -0.603 0.000 1.630 114 N HN 0.403 nan 8.380 nan 0.000 0.486 118 G N 2.690 111.571 108.800 0.135 0.000 3.031 118 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.198 118 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.198 118 G C 0.508 175.498 174.900 0.151 0.000 1.242 118 G CA 0.097 45.301 45.100 0.174 0.000 0.878 118 G HN 0.474 nan 8.290 nan 0.000 0.493 119 E N 1.555 121.813 120.200 0.097 0.000 2.265 119 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 119 E C 2.302 178.896 176.600 -0.011 0.000 0.996 119 E CA 1.381 57.808 56.400 0.046 0.000 0.832 119 E CB -0.046 29.661 29.700 0.011 0.000 0.756 119 E HN 0.716 nan 8.360 nan 0.000 0.491 120 E N 0.419 120.603 120.200 -0.027 0.000 2.153 120 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 120 E C 1.499 178.081 176.600 -0.031 0.000 0.988 120 E CA 1.567 57.936 56.400 -0.052 0.000 0.811 120 E CB -0.709 28.964 29.700 -0.045 0.000 0.746 120 E HN 0.159 nan 8.360 nan 0.000 0.466 121 T N 1.513 116.067 114.554 0.000 0.000 2.812 121 T HA -0.105 4.245 4.350 -0.000 0.000 0.264 121 T C 1.955 176.609 174.700 -0.077 0.000 1.042 121 T CA 1.497 63.561 62.100 -0.060 0.000 1.140 121 T CB -0.143 68.684 68.868 -0.069 0.000 0.870 121 T HN 0.285 nan 8.240 nan 0.000 0.445 122 Q N 0.175 119.989 119.800 0.023 0.000 2.170 122 Q HA -0.042 4.298 4.340 -0.000 0.000 0.203 122 Q C 2.294 178.252 176.000 -0.069 0.000 0.976 122 Q CA 0.919 56.729 55.803 0.012 0.000 0.858 122 Q CB -0.304 28.471 28.738 0.062 0.000 0.907 122 Q HN 0.324 nan 8.270 nan 0.000 0.433 123 L N 0.569 121.737 121.223 -0.093 0.000 2.027 123 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 123 L C 1.980 178.737 176.870 -0.188 0.000 1.074 123 L CA 1.483 56.212 54.840 -0.184 0.000 0.745 123 L CB -0.501 41.470 42.059 -0.146 0.000 0.898 123 L HN 0.199 nan 8.230 nan 0.000 0.433 124 L N -0.625 120.545 121.223 -0.088 0.000 2.013 124 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 124 L C 2.418 179.168 176.870 -0.199 0.000 1.073 124 L CA 1.658 56.434 54.840 -0.108 0.000 0.753 124 L CB -1.208 40.802 42.059 -0.081 0.000 0.890 124 L HN 0.518 nan 8.230 nan 0.000 0.432 125 G N -1.245 107.450 108.800 -0.176 0.000 2.404 125 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 125 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 125 G C 1.699 176.512 174.900 -0.144 0.000 1.174 125 G CA 0.703 45.702 45.100 -0.168 0.000 0.780 125 G HN 0.502 nan 8.290 nan 0.000 0.537 126 A N 0.891 123.636 122.820 -0.125 0.000 1.933 126 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 126 A C 2.311 179.879 177.584 -0.026 0.000 1.175 126 A CA 2.157 54.168 52.037 -0.044 0.000 0.628 126 A CB -0.396 18.623 19.000 0.031 0.000 0.814 126 A HN 0.347 nan 8.150 nan 0.000 0.444 127 R N 0.430 120.794 120.500 -0.227 0.000 2.091 127 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 127 R C 2.036 178.199 176.300 -0.229 0.000 1.136 127 R CA 2.115 58.037 56.100 -0.296 0.000 0.959 127 R CB -0.876 28.915 30.300 -0.849 0.000 0.856 127 R HN 0.364 nan 8.270 nan 0.000 0.437 128 A N 0.227 122.910 122.820 -0.228 0.000 1.873 128 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 128 A C 2.260 179.772 177.584 -0.119 0.000 1.186 128 A CA 1.452 53.381 52.037 -0.180 0.000 0.616 128 A CB -0.450 18.437 19.000 -0.188 0.000 0.823 128 A HN 0.355 nan 8.150 nan 0.000 0.442 129 L N -1.891 119.277 121.223 -0.092 0.000 2.209 129 L HA 0.187 4.527 4.340 -0.000 0.000 0.207 129 L C 1.169 178.014 176.870 -0.043 0.000 1.094 129 L CA 0.833 55.634 54.840 -0.066 0.000 0.790 129 L CB -0.017 42.007 42.059 -0.058 0.000 0.932 129 L HN 0.382 nan 8.230 nan 0.000 0.447 130 A N -0.005 122.805 122.820 -0.017 0.000 3.158 130 A HA 0.442 4.762 4.320 -0.000 0.000 0.302 130 A C -2.630 174.961 177.584 0.012 0.000 1.162 130 A CA -0.926 51.101 52.037 -0.016 0.000 0.824 130 A CB -0.129 18.857 19.000 -0.024 0.000 1.322 130 A HN -0.168 nan 8.150 nan 0.000 0.510 131 P HA 0.276 nan 4.420 nan 0.000 0.266 131 P C 0.140 177.398 177.300 -0.070 0.000 1.195 131 P CA 0.709 63.827 63.100 0.030 0.000 0.768 131 P CB 1.370 33.060 31.700 -0.017 0.000 0.838 132 S N 0.592 116.192 115.700 -0.167 0.000 2.643 132 S HA 0.352 4.822 4.470 -0.000 0.000 0.270 132 S C 1.039 175.495 174.600 -0.240 0.000 1.166 132 S CA 0.068 58.089 58.200 -0.298 0.000 0.815 132 S CB 0.446 63.363 63.200 -0.473 0.000 1.139 132 S HN 0.350 nan 8.310 nan 0.000 0.472 133 S N 0.421 116.037 115.700 -0.139 0.000 2.461 133 S HA 0.254 4.724 4.470 -0.000 0.000 0.228 133 S C 0.360 174.974 174.600 0.022 0.000 1.005 133 S CA 0.433 58.635 58.200 0.004 0.000 0.942 133 S CB -0.266 62.953 63.200 0.031 0.000 0.776 133 S HN 0.719 nan 8.310 nan 0.000 0.514 134 V N 1.498 121.313 119.914 -0.165 0.000 2.638 134 V HA 0.507 4.627 4.120 -0.000 0.000 0.306 134 V C -1.688 174.204 176.094 -0.336 0.000 1.052 134 V CA -0.992 61.302 62.300 -0.010 0.000 0.885 134 V CB 1.456 33.370 31.823 0.152 0.000 0.999 134 V HN 0.351 nan 8.190 nan 0.000 0.424 135 Y N 2.788 123.133 120.300 0.075 0.000 2.364 135 Y HA 0.778 5.328 4.550 -0.000 0.000 0.340 135 Y C 0.104 175.906 175.900 -0.164 0.000 0.975 135 Y CA -0.831 57.243 58.100 -0.043 0.000 1.089 135 Y CB 1.988 40.454 38.460 0.010 0.000 1.192 135 Y HN 0.390 nan 8.280 nan 0.000 0.454 139 G N -0.750 108.021 108.800 -0.047 0.000 2.455 139 G HA2 0.261 4.221 3.960 -0.000 0.000 0.223 139 G HA3 0.261 4.221 3.960 -0.000 0.000 0.223 139 G C 0.444 175.320 174.900 -0.040 0.000 1.226 139 G CA 0.467 45.532 45.100 -0.059 0.000 0.948 139 G HN 0.493 nan 8.290 nan 0.000 0.478 140 T N 1.049 115.518 114.554 -0.140 0.000 2.720 140 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 140 T C 0.804 175.494 174.700 -0.017 0.000 1.037 140 T CA 2.445 64.478 62.100 -0.112 0.000 1.144 140 T CB -0.461 68.276 68.868 -0.217 0.000 0.864 140 T HN 0.877 nan 8.240 nan 0.000 0.444 141 H N -1.170 117.959 119.070 0.100 0.000 2.854 141 H HA 0.552 5.108 4.556 -0.000 0.000 0.275 141 H C -0.890 174.512 175.328 0.124 0.000 1.198 141 H CA -1.496 54.624 56.048 0.120 0.000 1.489 141 H CB -0.863 28.969 29.762 0.117 0.000 1.519 141 H HN 0.062 nan 8.280 nan 0.000 0.503 142 C N 4.038 123.485 119.300 0.245 0.000 2.632 142 C HA 0.305 4.765 4.460 -0.000 0.000 0.415 142 C C 0.228 175.399 174.990 0.302 0.000 1.332 142 C CA -0.606 58.541 59.018 0.216 0.000 1.874 142 C CB -0.521 27.378 27.740 0.265 0.000 2.596 142 C HN 0.646 nan 8.230 nan 0.000 0.590 143 K N 2.354 122.889 120.400 0.225 0.000 2.235 143 K HA 0.336 4.656 4.320 -0.000 0.000 0.266 143 K C -1.150 175.603 176.600 0.255 0.000 0.980 143 K CA -0.105 56.342 56.287 0.267 0.000 0.849 143 K CB 1.285 33.849 32.500 0.106 0.000 1.098 143 K HN 0.710 nan 8.250 nan 0.000 0.445 144 W N 1.931 123.256 121.300 0.041 0.000 2.475 144 W HA 0.402 5.062 4.660 -0.000 0.000 0.317 144 W C -0.369 176.250 176.519 0.166 0.000 1.046 144 W CA -0.644 56.644 57.345 -0.094 0.000 1.215 144 W CB 1.326 30.415 29.460 -0.619 0.000 1.335 144 W HN 0.055 nan 8.180 nan 0.000 0.471 145 V N 5.368 125.588 119.914 0.510 0.000 2.487 145 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 145 V C -0.826 175.677 176.094 0.681 0.000 1.028 145 V CA -1.142 61.514 62.300 0.594 0.000 0.860 145 V CB 1.577 33.618 31.823 0.363 0.000 0.991 145 V HN 0.312 nan 8.190 nan 0.000 0.427 146 L N 4.825 126.413 121.223 0.607 0.000 2.282 146 L HA 0.927 5.267 4.340 -0.000 0.000 0.288 146 L C 0.087 177.179 176.870 0.370 0.000 1.033 146 L CA 0.383 55.469 54.840 0.410 0.000 0.807 146 L CB 0.974 43.123 42.059 0.149 0.000 1.209 146 L HN 0.887 nan 8.230 nan 0.000 0.423 147 A N 3.355 126.414 122.820 0.399 0.000 2.583 147 A HA 0.807 5.126 4.320 -0.000 0.000 0.289 147 A C -1.481 176.337 177.584 0.389 0.000 1.151 147 A CA -0.217 52.039 52.037 0.365 0.000 0.695 147 A CB 1.287 20.552 19.000 0.441 0.000 1.290 147 A HN 0.737 nan 8.150 nan 0.000 0.419 148 D N -1.084 119.525 120.400 0.347 0.000 2.831 148 D HA 0.397 5.037 4.640 -0.000 0.000 0.240 148 D C 0.753 177.229 176.300 0.294 0.000 1.183 148 D CA -0.512 53.660 54.000 0.287 0.000 1.079 148 D CB 0.157 41.120 40.800 0.272 0.000 1.262 148 D HN 0.329 nan 8.370 nan 0.000 0.634 149 R N -1.018 119.598 120.500 0.194 0.000 2.115 149 R HA 0.162 4.502 4.340 -0.000 0.000 0.230 149 R C 2.045 178.460 176.300 0.191 0.000 1.111 149 R CA 1.140 57.322 56.100 0.137 0.000 0.976 149 R CB 0.022 30.365 30.300 0.071 0.000 0.870 149 R HN 0.301 nan 8.270 nan 0.000 0.445 150 R N -1.138 119.498 120.500 0.227 0.000 2.342 150 R HA 0.168 4.508 4.340 -0.000 0.000 0.204 150 R C 0.149 176.562 176.300 0.189 0.000 0.882 150 R CA 0.139 56.381 56.100 0.236 0.000 1.041 150 R CB 0.788 31.154 30.300 0.110 0.000 1.188 150 R HN 0.049 nan 8.270 nan 0.000 0.598 151 Q N 0.907 120.698 119.800 -0.015 0.000 2.337 151 Q HA 0.380 4.720 4.340 -0.000 0.000 0.266 151 Q C -0.793 174.816 176.000 -0.652 0.000 1.023 151 Q CA -0.479 55.090 55.803 -0.389 0.000 0.829 151 Q CB 2.898 31.337 28.738 -0.499 0.000 1.306 151 Q HN 0.129 nan 8.270 nan 0.000 0.449 152 I N 3.448 123.572 120.570 -0.742 0.000 2.301 152 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 152 I C 1.178 177.085 176.117 -0.350 0.000 1.046 152 I CA -0.295 60.675 61.300 -0.550 0.000 1.282 152 I CB 0.467 38.144 38.000 -0.537 0.000 1.409 152 I HN 0.538 nan 8.210 nan 0.000 0.484 153 H N 3.149 122.219 119.070 -0.001 0.000 2.418 153 H HA 0.239 4.795 4.556 -0.000 0.000 0.300 153 H C -0.027 175.325 175.328 0.041 0.000 1.041 153 H CA 0.617 56.673 56.048 0.015 0.000 1.364 153 H CB 0.559 30.328 29.762 0.012 0.000 1.439 153 H HN 0.547 nan 8.280 nan 0.000 0.540 154 D N -1.354 119.186 120.400 0.233 0.000 2.653 154 D HA 0.305 4.945 4.640 -0.000 0.000 0.258 154 D C -1.535 175.013 176.300 0.413 0.000 1.252 154 D CA -0.582 53.534 54.000 0.194 0.000 0.777 154 D CB 1.722 42.568 40.800 0.076 0.000 1.339 154 D HN -0.006 nan 8.370 nan 0.000 0.422 155 F N -0.812 119.274 119.950 0.227 0.000 2.693 155 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 155 F C -1.392 174.580 175.800 0.286 0.000 1.129 155 F CA -0.925 57.272 58.000 0.329 0.000 0.948 155 F CB 1.154 40.288 39.000 0.224 0.000 1.315 155 F HN 0.074 nan 8.300 nan 0.000 0.447 156 R N 0.752 121.525 120.500 0.456 0.000 2.888 156 R HA 0.742 5.082 4.340 -0.000 0.000 0.266 156 R C -1.405 175.088 176.300 0.323 0.000 1.020 156 R CA -1.036 55.198 56.100 0.223 0.000 0.963 156 R CB 2.152 32.512 30.300 0.099 0.000 1.197 156 R HN 0.893 nan 8.270 nan 0.000 0.481 157 T N 0.801 115.485 114.554 0.217 0.000 2.848 157 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 157 T C -0.642 174.154 174.700 0.160 0.000 0.995 157 T CA -0.535 61.713 62.100 0.246 0.000 0.970 157 T CB 1.863 70.871 68.868 0.234 0.000 0.976 157 T HN 0.164 nan 8.240 nan 0.000 0.441 158 V N 4.314 124.348 119.914 0.199 0.000 2.540 158 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 158 V C 0.173 176.389 176.094 0.202 0.000 1.035 158 V CA -0.845 61.550 62.300 0.160 0.000 0.873 158 V CB 1.843 33.755 31.823 0.148 0.000 0.992 158 V HN 0.811 nan 8.190 nan 0.000 0.428 159 L N 4.075 125.401 121.223 0.172 0.000 2.727 159 L HA 0.122 4.462 4.340 -0.000 0.000 0.237 159 L C 1.627 178.603 176.870 0.178 0.000 1.370 159 L CA 0.072 55.023 54.840 0.185 0.000 1.248 159 L CB -0.406 41.747 42.059 0.158 0.000 1.556 159 L HN 0.821 nan 8.230 nan 0.000 0.420 160 T N -0.140 114.530 114.554 0.194 0.000 2.701 160 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 160 T C 1.952 176.770 174.700 0.196 0.000 1.040 160 T CA 1.622 63.840 62.100 0.196 0.000 1.147 160 T CB -0.043 68.970 68.868 0.242 0.000 0.865 160 T HN 0.678 nan 8.240 nan 0.000 0.426 161 G N 0.910 109.809 108.800 0.164 0.000 2.418 161 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 161 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 161 G C 1.464 176.482 174.900 0.197 0.000 1.158 161 G CA 1.260 46.448 45.100 0.146 0.000 0.771 161 G HN 0.560 nan 8.290 nan 0.000 0.545 162 E N -0.123 120.180 120.200 0.172 0.000 2.051 162 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 162 E C 2.301 179.026 176.600 0.209 0.000 0.991 162 E CA 0.837 57.350 56.400 0.187 0.000 0.799 162 E CB -0.405 29.399 29.700 0.172 0.000 0.748 162 E HN 0.256 nan 8.360 nan 0.000 0.449 163 L N 0.796 122.129 121.223 0.184 0.000 2.093 163 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 163 L C 2.396 179.363 176.870 0.162 0.000 1.085 163 L CA 2.029 56.961 54.840 0.153 0.000 0.755 163 L CB -0.734 41.404 42.059 0.131 0.000 0.904 163 L HN 0.399 nan 8.230 nan 0.000 0.435 164 H N -1.520 117.625 119.070 0.124 0.000 2.319 164 H HA -0.272 4.283 4.556 -0.000 0.000 0.299 164 H C 2.195 177.603 175.328 0.134 0.000 1.092 164 H CA 2.329 58.450 56.048 0.122 0.000 1.302 164 H CB -0.014 29.825 29.762 0.127 0.000 1.373 164 H HN 0.609 nan 8.280 nan 0.000 0.497 165 H N 0.361 119.530 119.070 0.164 0.000 2.321 165 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 165 H C 2.683 178.029 175.328 0.029 0.000 1.087 165 H CA 1.802 57.909 56.048 0.098 0.000 1.319 165 H CB -0.386 29.448 29.762 0.120 0.000 1.379 165 H HN 0.262 nan 8.280 nan 0.000 0.501 166 L N -0.380 120.855 121.223 0.020 0.000 2.017 166 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 166 L C 2.558 179.375 176.870 -0.089 0.000 1.073 166 L CA 1.234 56.041 54.840 -0.054 0.000 0.745 166 L CB -0.418 41.670 42.059 0.050 0.000 0.894 166 L HN 0.301 nan 8.230 nan 0.000 0.432 167 L N -1.075 120.111 121.223 -0.061 0.000 2.072 167 L HA -0.200 4.140 4.340 -0.000 0.000 0.205 167 L C 2.495 179.301 176.870 -0.108 0.000 1.079 167 L CA 0.644 55.449 54.840 -0.059 0.000 0.752 167 L CB -0.381 41.661 42.059 -0.030 0.000 0.906 167 L HN 0.220 nan 8.230 nan 0.000 0.436 168 L N -0.693 120.413 121.223 -0.194 0.000 2.027 168 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 168 L C 2.321 179.098 176.870 -0.155 0.000 1.074 168 L CA 1.868 56.594 54.840 -0.190 0.000 0.745 168 L CB -0.311 41.585 42.059 -0.272 0.000 0.898 168 L HN 0.271 nan 8.230 nan 0.000 0.433 169 Q N -1.565 118.093 119.800 -0.236 0.000 2.316 169 Q HA 0.242 4.582 4.340 -0.000 0.000 0.235 169 Q C 1.670 177.551 176.000 -0.197 0.000 0.863 169 Q CA 0.362 56.026 55.803 -0.231 0.000 0.939 169 Q CB 0.865 29.386 28.738 -0.362 0.000 1.108 169 Q HN 0.487 nan 8.270 nan 0.000 0.522 170 L N 0.530 121.634 121.223 -0.199 0.000 2.766 170 L HA 0.237 4.577 4.340 -0.000 0.000 0.242 170 L C 0.805 177.647 176.870 -0.048 0.000 1.136 170 L CA -0.081 54.694 54.840 -0.109 0.000 0.933 170 L CB 0.652 42.650 42.059 -0.102 0.000 1.241 170 L HN -0.019 nan 8.230 nan 0.000 0.522 171 S N -1.436 114.238 115.700 -0.043 0.000 2.709 171 S HA 0.356 4.826 4.470 -0.000 0.000 0.302 171 S C 0.325 174.932 174.600 0.012 0.000 1.127 171 S CA -0.600 57.597 58.200 -0.004 0.000 0.905 171 S CB 1.987 65.190 63.200 0.006 0.000 1.151 171 S HN -0.085 nan 8.310 nan 0.000 0.510 172 L N 2.052 123.300 121.223 0.043 0.000 2.275 172 L HA 0.102 4.442 4.340 -0.000 0.000 0.215 172 L C 2.360 179.268 176.870 0.063 0.000 1.119 172 L CA 1.245 56.124 54.840 0.064 0.000 0.790 172 L CB -0.992 41.125 42.059 0.096 0.000 0.919 172 L HN 0.728 nan 8.230 nan 0.000 0.443 173 V N -0.576 119.369 119.914 0.052 0.000 2.332 173 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 173 V C 2.175 178.298 176.094 0.048 0.000 1.055 173 V CA 1.870 64.183 62.300 0.021 0.000 1.038 173 V CB -1.138 30.694 31.823 0.015 0.000 0.651 173 V HN 0.576 nan 8.190 nan 0.000 0.450 174 G N -0.981 107.826 108.800 0.012 0.000 3.189 174 G HA2 0.422 4.382 3.960 -0.000 0.000 0.225 174 G HA3 0.422 4.382 3.960 -0.000 0.000 0.225 174 G C 0.480 175.369 174.900 -0.018 0.000 1.159 174 G CA 0.520 45.612 45.100 -0.014 0.000 0.763 174 G HN 0.585 nan 8.290 nan 0.000 0.549 175 A N -0.561 122.269 122.820 0.017 0.000 2.388 175 A HA 0.569 4.889 4.320 -0.000 0.000 0.257 175 A C 1.580 179.170 177.584 0.009 0.000 1.095 175 A CA 0.714 52.757 52.037 0.010 0.000 0.791 175 A CB 0.145 19.160 19.000 0.026 0.000 1.029 175 A HN 1.477 nan 8.150 nan 0.000 0.489 176 G N 0.669 109.463 108.800 -0.010 0.000 2.195 176 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 176 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 176 G C 0.139 175.004 174.900 -0.058 0.000 0.984 176 G CA 0.283 45.374 45.100 -0.016 0.000 0.633 176 G HN 0.739 nan 8.290 nan 0.000 0.525 177 L N 2.449 123.615 121.223 -0.094 0.000 2.399 177 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 177 L C -0.653 176.166 176.870 -0.086 0.000 1.114 177 L CA -1.805 52.947 54.840 -0.146 0.000 0.804 177 L CB 0.647 42.587 42.059 -0.197 0.000 1.146 177 L HN 0.102 nan 8.230 nan 0.000 0.451 178 P HA 0.329 nan 4.420 nan 0.000 0.279 178 P C -2.675 174.603 177.300 -0.036 0.000 1.282 178 P CA -1.558 61.513 63.100 -0.048 0.000 0.788 178 P CB -0.416 31.257 31.700 -0.045 0.000 1.139 179 P HA 0.048 nan 4.420 nan 0.000 0.264 179 P C -0.090 177.209 177.300 -0.003 0.000 1.183 179 P CA 0.527 63.624 63.100 -0.004 0.000 0.763 179 P CB 0.122 31.823 31.700 0.002 0.000 0.807 180 Q N 2.275 122.082 119.800 0.011 0.000 2.259 180 Q HA 0.311 4.651 4.340 -0.000 0.000 0.246 180 Q C 0.116 176.133 176.000 0.029 0.000 0.920 180 Q CA 0.026 55.842 55.803 0.022 0.000 0.895 180 Q CB 1.395 30.161 28.738 0.046 0.000 1.220 180 Q HN 0.492 nan 8.270 nan 0.000 0.439 181 E N 0.121 120.341 120.200 0.032 0.000 2.339 181 E HA 0.411 4.761 4.350 -0.000 0.000 0.262 181 E C -0.762 175.863 176.600 0.042 0.000 0.934 181 E CA -0.732 55.687 56.400 0.031 0.000 0.802 181 E CB 1.411 31.125 29.700 0.024 0.000 1.275 181 E HN 0.351 nan 8.360 nan 0.000 0.427 182 T N 1.050 115.624 114.554 0.032 0.000 2.919 182 T HA 0.272 4.622 4.350 -0.000 0.000 0.302 182 T C -0.257 174.470 174.700 0.045 0.000 1.031 182 T CA -0.022 62.097 62.100 0.031 0.000 1.127 182 T CB 0.602 69.477 68.868 0.011 0.000 0.952 182 T HN 0.300 nan 8.240 nan 0.000 0.540 183 S N 0.808 116.547 115.700 0.065 0.000 2.653 183 S HA 0.506 4.976 4.470 -0.000 0.000 0.268 183 S C 0.819 175.486 174.600 0.113 0.000 1.153 183 S CA -0.285 57.963 58.200 0.081 0.000 1.036 183 S CB 0.503 63.759 63.200 0.093 0.000 1.103 183 S HN 0.770 nan 8.310 nan 0.000 0.466 184 A N 4.426 127.301 122.820 0.091 0.000 1.969 184 A HA 0.278 4.598 4.320 -0.000 0.000 0.218 184 A C 2.262 179.937 177.584 0.153 0.000 1.169 184 A CA 1.741 53.850 52.037 0.121 0.000 0.635 184 A CB -1.044 18.001 19.000 0.075 0.000 0.810 184 A HN 1.393 nan 8.150 nan 0.000 0.445 185 A N -0.046 122.841 122.820 0.113 0.000 1.902 185 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 185 A C 2.488 180.147 177.584 0.125 0.000 1.181 185 A CA 1.999 54.096 52.037 0.100 0.000 0.623 185 A CB -0.945 18.101 19.000 0.077 0.000 0.818 185 A HN 0.988 nan 8.150 nan 0.000 0.443 186 A N -1.260 121.657 122.820 0.162 0.000 1.898 186 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 186 A C 2.040 179.734 177.584 0.184 0.000 1.181 186 A CA 1.521 53.694 52.037 0.227 0.000 0.620 186 A CB -0.707 18.430 19.000 0.229 0.000 0.819 186 A HN 0.648 nan 8.150 nan 0.000 0.442 187 F N 1.163 121.135 119.950 0.037 0.000 2.095 187 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 187 F C 2.516 178.261 175.800 -0.092 0.000 1.104 187 F CA 1.293 59.270 58.000 -0.038 0.000 1.232 187 F CB -0.522 38.460 39.000 -0.030 0.000 0.987 187 F HN 0.242 nan 8.300 nan 0.000 0.475 188 A N 0.326 123.108 122.820 -0.064 0.000 1.902 188 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 188 A C 2.406 179.851 177.584 -0.232 0.000 1.181 188 A CA 1.883 53.823 52.037 -0.161 0.000 0.623 188 A CB -1.574 17.432 19.000 0.010 0.000 0.818 188 A HN 0.526 nan 8.150 nan 0.000 0.443 189 A N -0.529 122.213 122.820 -0.130 0.000 1.898 189 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 189 A C 2.422 179.767 177.584 -0.398 0.000 1.181 189 A CA 1.838 53.826 52.037 -0.081 0.000 0.620 189 A CB -1.380 17.732 19.000 0.187 0.000 0.819 189 A HN 0.729 nan 8.150 nan 0.000 0.442 190 G N -0.240 108.020 108.800 -0.901 0.000 2.422 190 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 190 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 190 G C 1.486 175.895 174.900 -0.818 0.000 1.146 190 G CA 1.216 45.402 45.100 -1.524 0.000 0.769 190 G HN 0.440 nan 8.290 nan 0.000 0.547 191 L N 0.124 120.901 121.223 -0.744 0.000 2.017 191 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 191 L C 2.828 179.480 176.870 -0.362 0.000 1.073 191 L CA 1.821 56.300 54.840 -0.601 0.000 0.745 191 L CB -0.483 41.154 42.059 -0.704 0.000 0.894 191 L HN 0.102 nan 8.230 nan 0.000 0.432 192 Q N -0.519 119.110 119.800 -0.286 0.000 2.124 192 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 192 Q C 2.476 178.390 176.000 -0.144 0.000 0.977 192 Q CA 1.513 57.216 55.803 -0.167 0.000 0.850 192 Q CB -0.415 28.259 28.738 -0.105 0.000 0.901 192 Q HN 0.378 nan 8.270 nan 0.000 0.429 193 R N 0.063 120.459 120.500 -0.174 0.000 2.081 193 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 193 R C 2.140 178.372 176.300 -0.113 0.000 1.131 193 R CA 1.777 57.814 56.100 -0.105 0.000 0.960 193 R CB -0.950 29.318 30.300 -0.053 0.000 0.856 193 R HN 0.321 nan 8.270 nan 0.000 0.436 194 G N 0.105 108.796 108.800 -0.183 0.000 2.394 194 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.214 194 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.214 194 G C 1.552 176.382 174.900 -0.116 0.000 1.176 194 G CA 0.757 45.770 45.100 -0.146 0.000 0.786 194 G HN 0.331 nan 8.290 nan 0.000 0.533 195 I N 1.132 121.621 120.570 -0.135 0.000 2.264 195 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 195 I C 2.047 178.127 176.117 -0.062 0.000 1.111 195 I CA 0.856 62.096 61.300 -0.099 0.000 1.382 195 I CB -0.031 37.906 38.000 -0.105 0.000 1.060 195 I HN 0.078 nan 8.210 nan 0.000 0.418 196 N N 0.581 119.246 118.700 -0.058 0.000 2.463 196 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 196 N C 0.030 175.525 175.510 -0.025 0.000 1.078 196 N CA 0.627 53.657 53.050 -0.034 0.000 0.902 196 N CB 0.008 38.478 38.487 -0.029 0.000 0.970 196 N HN 0.349 nan 8.380 nan 0.000 0.451 197 N N 0.496 119.177 118.700 -0.031 0.000 2.703 197 N HA 0.155 4.895 4.740 -0.000 0.000 0.283 197 N C -2.104 173.392 175.510 -0.022 0.000 1.851 197 N CA -0.883 52.156 53.050 -0.018 0.000 0.826 197 N CB 1.983 40.465 38.487 -0.007 0.000 1.239 197 N HN 0.052 nan 8.380 nan 0.000 0.495 198 P HA -0.131 nan 4.420 nan 0.000 0.216 198 P C 0.537 177.827 177.300 -0.016 0.000 1.150 198 P CA 1.011 64.095 63.100 -0.027 0.000 0.843 198 P CB 0.271 31.954 31.700 -0.029 0.000 0.787 199 A N 0.529 123.343 122.820 -0.009 0.000 2.981 199 A HA 0.183 4.503 4.320 -0.000 0.000 0.280 199 A C 1.265 178.852 177.584 0.005 0.000 1.743 199 A CA -0.107 51.929 52.037 -0.002 0.000 1.430 199 A CB -1.007 17.993 19.000 -0.000 0.000 1.085 199 A HN 0.069 nan 8.150 nan 0.000 0.597 200 V N 3.237 123.155 119.914 0.007 0.000 3.541 200 V HA -0.062 4.058 4.120 -0.000 0.000 0.267 200 V C 1.918 178.031 176.094 0.032 0.000 1.213 200 V CA 1.109 63.418 62.300 0.016 0.000 1.149 200 V CB -0.642 31.188 31.823 0.010 0.000 0.822 200 V HN 0.879 nan 8.190 nan 0.000 0.462 201 L N 0.841 122.082 121.223 0.029 0.000 1.990 201 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 201 L C 0.130 177.030 176.870 0.051 0.000 1.072 201 L CA 2.117 56.980 54.840 0.037 0.000 0.755 201 L CB -1.888 40.187 42.059 0.026 0.000 0.889 201 L HN 0.365 nan 8.230 nan 0.000 0.432 202 P HA -0.164 nan 4.420 nan 0.000 0.219 202 P C 1.368 178.722 177.300 0.091 0.000 1.146 202 P CA 0.998 64.134 63.100 0.060 0.000 0.808 202 P CB -0.028 31.697 31.700 0.042 0.000 0.779 203 Q N -0.839 119.009 119.800 0.080 0.000 2.297 203 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 203 Q C 2.158 178.225 176.000 0.113 0.000 0.962 203 Q CA 0.893 56.753 55.803 0.095 0.000 0.879 203 Q CB -0.615 28.172 28.738 0.083 0.000 0.947 203 Q HN 0.389 nan 8.270 nan 0.000 0.462 204 L N -0.629 120.661 121.223 0.112 0.000 2.017 204 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 204 L C 2.286 179.226 176.870 0.117 0.000 1.073 204 L CA 1.192 56.098 54.840 0.111 0.000 0.745 204 L CB -0.621 41.499 42.059 0.102 0.000 0.894 204 L HN 0.097 nan 8.230 nan 0.000 0.432 205 F N 1.177 121.132 119.950 0.008 0.000 2.216 205 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 205 F C 2.376 178.154 175.800 -0.037 0.000 1.085 205 F CA 1.400 59.391 58.000 -0.015 0.000 1.326 205 F CB -0.141 38.847 39.000 -0.020 0.000 1.027 205 F HN 0.076 nan 8.300 nan 0.000 0.497 206 E N -0.327 119.869 120.200 -0.008 0.000 2.268 206 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 206 E C 2.318 178.775 176.600 -0.237 0.000 0.995 206 E CA 1.065 57.395 56.400 -0.116 0.000 0.836 206 E CB -0.192 29.512 29.700 0.008 0.000 0.763 206 E HN 0.319 nan 8.360 nan 0.000 0.491 207 V N 1.596 121.412 119.914 -0.165 0.000 2.332 207 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 207 V C 2.490 178.401 176.094 -0.304 0.000 1.055 207 V CA 2.223 64.412 62.300 -0.185 0.000 1.038 207 V CB -0.595 31.235 31.823 0.013 0.000 0.651 207 V HN 0.264 nan 8.190 nan 0.000 0.450 208 R N 0.588 120.815 120.500 -0.454 0.000 2.062 208 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 208 R C 2.346 178.072 176.300 -0.957 0.000 1.136 208 R CA 1.722 57.385 56.100 -0.728 0.000 0.948 208 R CB -0.576 29.296 30.300 -0.714 0.000 0.845 208 R HN 0.423 nan 8.270 nan 0.000 0.430 209 A N 0.501 122.816 122.820 -0.841 0.000 1.948 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 209 A C 2.239 179.586 177.584 -0.394 0.000 1.177 209 A CA 2.044 53.755 52.037 -0.543 0.000 0.636 209 A CB -0.634 18.160 19.000 -0.343 0.000 0.815 209 A HN 0.496 nan 8.150 nan 0.000 0.449 210 S N -0.622 114.848 115.700 -0.383 0.000 2.368 210 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 210 S C 1.842 176.306 174.600 -0.227 0.000 1.030 210 S CA 1.702 59.728 58.200 -0.290 0.000 0.999 210 S CB -0.518 62.466 63.200 -0.360 0.000 0.844 210 S HN 1.033 nan 8.310 nan 0.000 0.459 211 H N 0.266 119.212 119.070 -0.206 0.000 2.436 211 H HA 0.210 4.766 4.556 -0.000 0.000 0.294 211 H C 1.703 176.961 175.328 -0.117 0.000 1.048 211 H CA 1.005 56.963 56.048 -0.150 0.000 1.353 211 H CB -0.770 28.911 29.762 -0.134 0.000 1.414 211 H HN 0.158 nan 8.280 nan 0.000 0.536 212 V N 0.985 120.696 119.914 -0.338 0.000 2.490 212 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 212 V C 2.180 178.225 176.094 -0.083 0.000 1.061 212 V CA 1.702 63.913 62.300 -0.149 0.000 1.064 212 V CB -0.446 31.247 31.823 -0.217 0.000 0.670 212 V HN 0.450 nan 8.190 nan 0.000 0.461 213 L N -0.190 120.969 121.223 -0.108 0.000 2.607 213 L HA 0.374 4.714 4.340 -0.000 0.000 0.228 213 L C 1.645 178.485 176.870 -0.050 0.000 1.123 213 L CA 0.761 55.559 54.840 -0.069 0.000 0.890 213 L CB -0.017 41.995 42.059 -0.078 0.000 1.103 213 L HN 0.508 nan 8.230 nan 0.000 0.468 214 G N -0.109 108.666 108.800 -0.043 0.000 2.157 214 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.248 214 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.248 214 G C 0.913 175.791 174.900 -0.037 0.000 0.979 214 G CA 0.405 45.489 45.100 -0.027 0.000 0.650 214 G HN 0.408 nan 8.290 nan 0.000 0.529 215 A N -1.155 121.627 122.820 -0.062 0.000 2.081 215 A HA 0.657 4.977 4.320 -0.000 0.000 0.214 215 A C 0.961 178.491 177.584 -0.089 0.000 1.158 215 A CA 1.625 53.619 52.037 -0.072 0.000 0.724 215 A CB 0.212 19.157 19.000 -0.092 0.000 0.826 215 A HN 1.372 nan 8.150 nan 0.000 0.463 216 L N 0.497 121.659 121.223 -0.101 0.000 2.372 216 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 216 L C -2.992 173.860 176.870 -0.030 0.000 0.988 216 L CA -2.435 52.342 54.840 -0.106 0.000 0.833 216 L CB 1.609 43.525 42.059 -0.238 0.000 1.236 216 L HN -0.172 nan 8.230 nan 0.000 0.410 217 P HA 0.144 nan 4.420 nan 0.000 0.264 217 P C 0.170 177.455 177.300 -0.025 0.000 1.183 217 P CA 0.167 63.262 63.100 -0.009 0.000 0.763 217 P CB 0.504 32.204 31.700 0.001 0.000 0.807 218 R N 2.663 123.131 120.500 -0.053 0.000 2.170 218 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 218 R C 1.755 177.980 176.300 -0.125 0.000 1.145 218 R CA 1.327 57.336 56.100 -0.152 0.000 0.984 218 R CB -0.230 29.976 30.300 -0.157 0.000 0.869 218 R HN 0.621 nan 8.270 nan 0.000 0.455 219 E N 0.678 120.844 120.200 -0.057 0.000 2.489 219 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 219 E C 0.623 177.227 176.600 0.007 0.000 1.057 219 E CA 0.717 57.100 56.400 -0.028 0.000 0.866 219 E CB 0.284 29.976 29.700 -0.013 0.000 0.916 219 E HN 0.434 nan 8.360 nan 0.000 0.500 220 Q N 0.514 120.325 119.800 0.019 0.000 2.179 220 Q HA 0.196 4.536 4.340 -0.000 0.000 0.213 220 Q C 1.605 177.669 176.000 0.106 0.000 0.833 220 Q CA -0.146 55.699 55.803 0.071 0.000 0.990 220 Q CB 1.061 29.846 28.738 0.078 0.000 1.132 220 Q HN 0.040 nan 8.270 nan 0.000 0.493 221 V N 0.225 120.174 119.914 0.057 0.000 2.343 221 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 221 V C 2.278 178.463 176.094 0.152 0.000 1.051 221 V CA 2.247 64.596 62.300 0.083 0.000 1.036 221 V CB -0.438 31.384 31.823 -0.002 0.000 0.654 221 V HN 0.412 nan 8.190 nan 0.000 0.451 222 S N -0.547 115.236 115.700 0.138 0.000 2.359 222 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 222 S C 2.033 176.848 174.600 0.359 0.000 1.035 222 S CA 1.837 60.182 58.200 0.243 0.000 1.018 222 S CB -0.295 63.043 63.200 0.230 0.000 0.876 222 S HN 0.652 nan 8.310 nan 0.000 0.448 223 E N 0.028 120.388 120.200 0.267 0.000 2.051 223 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 223 E C 1.811 178.605 176.600 0.324 0.000 0.991 223 E CA 1.126 57.701 56.400 0.292 0.000 0.799 223 E CB -0.567 29.274 29.700 0.236 0.000 0.748 223 E HN 0.695 nan 8.360 nan 0.000 0.449 224 F N 1.415 121.447 119.950 0.136 0.000 2.095 224 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 224 F C 2.323 178.164 175.800 0.068 0.000 1.104 224 F CA 1.106 59.145 58.000 0.064 0.000 1.232 224 F CB -0.174 38.847 39.000 0.035 0.000 0.987 224 F HN 0.001 nan 8.300 nan 0.000 0.475 225 L N -0.440 120.985 121.223 0.337 0.000 2.093 225 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 225 L C 2.639 179.663 176.870 0.256 0.000 1.085 225 L CA 2.061 57.054 54.840 0.255 0.000 0.755 225 L CB -1.149 41.016 42.059 0.176 0.000 0.904 225 L HN 0.273 nan 8.230 nan 0.000 0.435 226 S N -0.582 115.334 115.700 0.359 0.000 2.359 226 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 226 S C 2.113 176.787 174.600 0.123 0.000 1.035 226 S CA 1.422 59.770 58.200 0.247 0.000 1.018 226 S CB -0.976 62.331 63.200 0.179 0.000 0.876 226 S HN 0.630 nan 8.310 nan 0.000 0.448 227 G N 1.649 110.402 108.800 -0.079 0.000 2.446 227 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 227 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 227 G C 1.422 176.042 174.900 -0.466 0.000 1.168 227 G CA 1.158 45.845 45.100 -0.688 0.000 0.771 227 G HN 0.521 nan 8.290 nan 0.000 0.551 228 L N 0.340 121.328 121.223 -0.391 0.000 2.012 228 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 228 L C 2.750 179.537 176.870 -0.139 0.000 1.073 228 L CA 1.548 56.220 54.840 -0.279 0.000 0.748 228 L CB -0.363 41.592 42.059 -0.174 0.000 0.891 228 L HN 0.231 nan 8.230 nan 0.000 0.431 229 L N -1.340 119.852 121.223 -0.051 0.000 2.072 229 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 229 L C 2.470 179.321 176.870 -0.033 0.000 1.079 229 L CA 1.161 56.005 54.840 0.007 0.000 0.752 229 L CB -0.383 41.736 42.059 0.099 0.000 0.906 229 L HN 0.269 nan 8.230 nan 0.000 0.436 230 I N -0.243 120.268 120.570 -0.097 0.000 2.202 230 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 230 I C 2.633 178.599 176.117 -0.251 0.000 1.091 230 I CA 1.354 62.516 61.300 -0.229 0.000 1.368 230 I CB -0.789 36.989 38.000 -0.369 0.000 1.058 230 I HN 0.252 nan 8.210 nan 0.000 0.410 231 G N 0.618 109.265 108.800 -0.256 0.000 2.446 231 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 231 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 231 G C 1.862 176.672 174.900 -0.149 0.000 1.168 231 G CA 0.905 45.866 45.100 -0.231 0.000 0.771 231 G HN 0.487 nan 8.290 nan 0.000 0.551 232 A N 0.727 123.478 122.820 -0.114 0.000 1.902 232 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 232 A C 2.175 179.724 177.584 -0.057 0.000 1.181 232 A CA 2.102 54.097 52.037 -0.070 0.000 0.623 232 A CB -0.540 18.433 19.000 -0.044 0.000 0.818 232 A HN 0.533 nan 8.150 nan 0.000 0.443 233 E N -0.100 120.078 120.200 -0.036 0.000 2.038 233 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 233 E C 1.884 178.468 176.600 -0.026 0.000 1.000 233 E CA 1.854 58.252 56.400 -0.004 0.000 0.803 233 E CB -0.227 29.549 29.700 0.126 0.000 0.750 233 E HN 0.285 nan 8.360 nan 0.000 0.448 234 V N 1.293 121.214 119.914 0.012 0.000 2.343 234 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 234 V C 2.514 178.609 176.094 0.002 0.000 1.051 234 V CA 1.890 64.212 62.300 0.036 0.000 1.036 234 V CB -0.766 30.896 31.823 -0.269 0.000 0.654 234 V HN 0.494 nan 8.190 nan 0.000 0.451 235 A N -0.694 122.099 122.820 -0.045 0.000 2.015 235 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 235 A C 2.363 179.926 177.584 -0.035 0.000 1.163 235 A CA 2.221 54.243 52.037 -0.025 0.000 0.646 235 A CB -0.714 18.263 19.000 -0.038 0.000 0.806 235 A HN 0.513 nan 8.150 nan 0.000 0.448 236 T N -0.037 114.470 114.554 -0.078 0.000 2.770 236 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 236 T C 1.654 176.270 174.700 -0.140 0.000 1.039 236 T CA 1.345 63.386 62.100 -0.098 0.000 1.142 236 T CB -0.202 68.595 68.868 -0.118 0.000 0.868 236 T HN 0.350 nan 8.240 nan 0.000 0.435 237 L N 0.357 121.398 121.223 -0.303 0.000 2.513 237 L HA 0.198 4.538 4.340 -0.000 0.000 0.222 237 L C 2.649 179.447 176.870 -0.120 0.000 1.096 237 L CA 0.174 54.740 54.840 -0.458 0.000 0.857 237 L CB -0.210 40.992 42.059 -1.428 0.000 1.026 237 L HN 0.229 nan 8.230 nan 0.000 0.469 238 S N 0.143 115.886 115.700 0.071 0.000 2.382 238 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 238 S C 1.495 176.273 174.600 0.297 0.000 1.027 238 S CA 1.598 60.027 58.200 0.382 0.000 0.991 238 S CB -0.023 63.425 63.200 0.413 0.000 0.823 238 S HN 0.394 nan 8.310 nan 0.000 0.469 239 D N 0.415 120.921 120.400 0.177 0.000 2.194 239 D HA 0.023 4.663 4.640 -0.000 0.000 0.204 239 D C 1.957 178.333 176.300 0.126 0.000 0.964 239 D CA 1.168 55.248 54.000 0.134 0.000 0.846 239 D CB -0.680 40.170 40.800 0.082 0.000 0.962 239 D HN 0.409 nan 8.370 nan 0.000 0.490 240 T N -0.252 114.386 114.554 0.140 0.000 2.962 240 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 240 T C 0.668 175.442 174.700 0.124 0.000 1.088 240 T CA 0.538 62.708 62.100 0.118 0.000 1.127 240 T CB -0.119 68.826 68.868 0.129 0.000 0.883 240 T HN 0.038 nan 8.240 nan 0.000 0.493 241 F N 1.916 121.940 119.950 0.122 0.000 2.848 241 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 241 F C 0.740 176.645 175.800 0.175 0.000 1.281 241 F CA -1.795 56.326 58.000 0.201 0.000 1.209 241 F CB -0.382 38.859 39.000 0.402 0.000 1.152 241 F HN 0.019 nan 8.300 nan 0.000 0.521 242 A N 0.502 123.432 122.820 0.183 0.000 2.440 242 A HA 0.677 4.997 4.320 -0.000 0.000 0.251 242 A C 0.632 178.268 177.584 0.087 0.000 1.089 242 A CA 0.366 52.482 52.037 0.131 0.000 0.779 242 A CB 0.044 19.092 19.000 0.080 0.000 1.022 242 A HN 0.572 nan 8.150 nan 0.000 0.492 243 G N 0.139 108.980 108.800 0.068 0.000 2.696 243 G HA2 0.445 4.405 3.960 -0.000 0.000 0.295 243 G HA3 0.445 4.405 3.960 -0.000 0.000 0.295 243 G C 0.070 174.977 174.900 0.013 0.000 1.398 243 G CA 0.187 45.305 45.100 0.030 0.000 0.920 243 G HN 0.845 nan 8.290 nan 0.000 0.492 244 Q N 0.446 120.246 119.800 0.001 0.000 1.994 244 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 244 Q C 1.001 176.988 176.000 -0.023 0.000 0.976 244 Q CA 0.939 56.739 55.803 -0.006 0.000 0.828 244 Q CB -0.232 28.503 28.738 -0.005 0.000 0.894 244 Q HN 0.622 nan 8.270 nan 0.000 0.432 245 Q N 0.857 120.637 119.800 -0.033 0.000 2.304 245 Q HA 0.072 4.412 4.340 -0.000 0.000 0.315 245 Q C -0.725 175.222 176.000 -0.089 0.000 1.075 245 Q CA -0.032 55.735 55.803 -0.060 0.000 0.988 245 Q CB 0.458 29.154 28.738 -0.069 0.000 1.146 245 Q HN 0.503 nan 8.270 nan 0.000 0.383 246 A N 4.737 127.495 122.820 -0.104 0.000 2.515 246 A HA 0.068 4.388 4.320 -0.000 0.000 0.263 246 A C 0.213 177.670 177.584 -0.212 0.000 1.096 246 A CA -0.226 51.725 52.037 -0.144 0.000 0.769 246 A CB -0.290 18.637 19.000 -0.122 0.000 1.040 246 A HN 0.754 nan 8.150 nan 0.000 0.505 247 I N 2.117 122.523 120.570 -0.274 0.000 3.229 247 I HA -0.179 3.991 4.170 -0.000 0.000 0.341 247 I C 0.777 176.684 176.117 -0.349 0.000 1.181 247 I CA 0.863 61.941 61.300 -0.371 0.000 1.491 247 I CB 0.083 37.725 38.000 -0.597 0.000 1.281 247 I HN 0.574 nan 8.210 nan 0.000 0.524 248 S N 6.970 122.448 115.700 -0.370 0.000 2.422 248 S HA 0.399 4.869 4.470 -0.000 0.000 0.298 248 S C -0.367 174.127 174.600 -0.177 0.000 1.118 248 S CA -0.566 57.491 58.200 -0.238 0.000 1.083 248 S CB 1.026 64.117 63.200 -0.183 0.000 0.971 248 S HN 0.341 nan 8.310 nan 0.000 0.478 249 L N 6.275 127.408 121.223 -0.151 0.000 2.265 249 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 249 L C -1.020 175.800 176.870 -0.084 0.000 1.033 249 L CA -0.207 54.551 54.840 -0.137 0.000 0.814 249 L CB 0.926 42.929 42.059 -0.095 0.000 1.203 249 L HN 0.392 nan 8.230 nan 0.000 0.423 250 V N 5.660 125.521 119.914 -0.088 0.000 2.326 250 V HA 0.954 5.074 4.120 -0.000 0.000 0.281 250 V C 0.130 176.177 176.094 -0.079 0.000 1.015 250 V CA 0.173 62.441 62.300 -0.053 0.000 0.823 250 V CB 0.307 32.121 31.823 -0.016 0.000 1.009 250 V HN 1.050 nan 8.190 nan 0.000 0.436 251 A N 3.705 126.488 122.820 -0.061 0.000 2.515 251 A HA 0.848 5.168 4.320 -0.000 0.000 0.292 251 A C -0.036 177.525 177.584 -0.038 0.000 1.065 251 A CA -0.082 51.914 52.037 -0.068 0.000 0.641 251 A CB 0.640 19.572 19.000 -0.112 0.000 1.306 251 A HN 1.109 nan 8.150 nan 0.000 0.441 252 G N -0.393 108.386 108.800 -0.034 0.000 2.651 252 G HA2 0.469 4.429 3.960 -0.000 0.000 0.260 252 G HA3 0.469 4.429 3.960 -0.000 0.000 0.260 252 G C 1.275 176.165 174.900 -0.017 0.000 1.216 252 G CA 0.726 45.814 45.100 -0.020 0.000 0.913 252 G HN 1.965 nan 8.290 nan 0.000 0.535 253 S N -1.028 114.664 115.700 -0.013 0.000 2.383 253 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 253 S C 2.401 176.990 174.600 -0.017 0.000 1.026 253 S CA 1.838 60.031 58.200 -0.012 0.000 0.981 253 S CB -0.478 62.716 63.200 -0.010 0.000 0.818 253 S HN 0.589 nan 8.310 nan 0.000 0.472 254 S N 1.473 117.157 115.700 -0.026 0.000 2.345 254 S HA 0.091 4.561 4.470 -0.000 0.000 0.220 254 S C 1.891 176.471 174.600 -0.034 0.000 1.031 254 S CA 1.248 59.421 58.200 -0.044 0.000 0.996 254 S CB -0.712 62.457 63.200 -0.052 0.000 0.882 254 S HN 0.602 nan 8.310 nan 0.000 0.445 255 L N 0.840 122.063 121.223 0.000 0.000 2.141 255 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 255 L C 2.728 179.676 176.870 0.130 0.000 1.094 255 L CA 1.339 56.229 54.840 0.083 0.000 0.763 255 L CB -1.017 41.077 42.059 0.059 0.000 0.908 255 L HN 0.364 nan 8.230 nan 0.000 0.437 256 T N -1.103 113.481 114.554 0.049 0.000 2.684 256 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 256 T C 2.162 176.920 174.700 0.096 0.000 1.036 256 T CA 1.866 64.002 62.100 0.060 0.000 1.148 256 T CB -0.154 68.724 68.868 0.017 0.000 0.863 256 T HN 0.367 nan 8.240 nan 0.000 0.436 257 S N 0.800 116.527 115.700 0.044 0.000 2.356 257 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 257 S C 2.163 176.777 174.600 0.022 0.000 1.032 257 S CA 1.156 59.368 58.200 0.020 0.000 1.005 257 S CB -0.177 63.003 63.200 -0.033 0.000 0.867 257 S HN 0.444 nan 8.310 nan 0.000 0.449 258 R N -0.966 119.520 120.500 -0.024 0.000 2.073 258 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 258 R C 2.211 178.574 176.300 0.106 0.000 1.134 258 R CA 2.001 58.075 56.100 -0.043 0.000 0.952 258 R CB -0.573 29.636 30.300 -0.153 0.000 0.850 258 R HN 0.500 nan 8.270 nan 0.000 0.433 259 Y N 1.011 121.351 120.300 0.066 0.000 2.263 259 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 259 Y C 2.465 178.465 175.900 0.166 0.000 1.130 259 Y CA 1.124 59.268 58.100 0.073 0.000 1.179 259 Y CB -0.185 38.332 38.460 0.096 0.000 0.998 259 Y HN 0.102 nan 8.280 nan 0.000 0.532 260 Q N -0.172 119.804 119.800 0.293 0.000 2.135 260 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 260 Q C 2.186 178.296 176.000 0.183 0.000 0.981 260 Q CA 1.811 57.756 55.803 0.237 0.000 0.856 260 Q CB -0.189 28.635 28.738 0.143 0.000 0.902 260 Q HN 0.596 nan 8.270 nan 0.000 0.425 261 Q N -0.536 119.350 119.800 0.142 0.000 2.079 261 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 261 Q C 2.097 178.132 176.000 0.058 0.000 0.974 261 Q CA 1.131 57.006 55.803 0.121 0.000 0.840 261 Q CB -0.112 28.746 28.738 0.201 0.000 0.898 261 Q HN 0.390 nan 8.270 nan 0.000 0.430 262 A N 0.362 123.172 122.820 -0.017 0.000 1.858 262 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 262 A C 1.742 179.236 177.584 -0.150 0.000 1.190 262 A CA 1.344 53.270 52.037 -0.184 0.000 0.617 262 A CB -0.828 17.924 19.000 -0.413 0.000 0.827 262 A HN 0.318 nan 8.150 nan 0.000 0.443 263 F N 0.167 120.155 119.950 0.063 0.000 2.146 263 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 263 F C 2.811 178.640 175.800 0.049 0.000 1.096 263 F CA 0.796 58.838 58.000 0.070 0.000 1.275 263 F CB -0.720 38.323 39.000 0.071 0.000 1.008 263 F HN 0.253 nan 8.300 nan 0.000 0.480 264 A N 0.039 122.982 122.820 0.205 0.000 1.940 264 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 264 A C 2.405 180.039 177.584 0.082 0.000 1.176 264 A CA 1.718 53.829 52.037 0.124 0.000 0.631 264 A CB -1.273 17.783 19.000 0.095 0.000 0.814 264 A HN 0.301 nan 8.150 nan 0.000 0.446 265 A N 0.256 123.107 122.820 0.052 0.000 2.019 265 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 265 A C 1.765 179.365 177.584 0.028 0.000 1.164 265 A CA 1.348 53.395 52.037 0.016 0.000 0.644 265 A CB -0.706 18.275 19.000 -0.032 0.000 0.805 265 A HN 1.020 nan 8.150 nan 0.000 0.449 266 I N -5.022 115.584 120.570 0.060 0.000 3.889 266 I HA 0.538 4.708 4.170 -0.000 0.000 0.332 266 I C 0.965 177.142 176.117 0.099 0.000 1.493 266 I CA 0.250 61.596 61.300 0.076 0.000 1.158 266 I CB -0.214 37.841 38.000 0.091 0.000 1.117 266 I HN 0.237 nan 8.210 nan 0.000 0.411 267 G N 2.127 110.983 108.800 0.093 0.000 2.221 267 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 267 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 267 G C 0.061 175.016 174.900 0.092 0.000 1.041 267 G CA 0.219 45.367 45.100 0.080 0.000 0.807 267 G HN 0.603 nan 8.290 nan 0.000 0.502 268 R N -0.184 120.398 120.500 0.137 0.000 2.437 268 R HA 0.625 4.965 4.340 -0.000 0.000 0.310 268 R C -0.182 176.166 176.300 0.081 0.000 0.955 268 R CA -0.719 55.455 56.100 0.123 0.000 0.851 268 R CB 0.994 31.430 30.300 0.225 0.000 1.161 268 R HN 0.238 nan 8.270 nan 0.000 0.446 269 E N 2.836 123.037 120.200 0.002 0.000 2.222 269 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 269 E C -1.331 175.195 176.600 -0.124 0.000 0.982 269 E CA -0.757 55.628 56.400 -0.026 0.000 0.842 269 E CB 1.632 31.325 29.700 -0.013 0.000 1.144 269 E HN 0.333 nan 8.360 nan 0.000 0.397 270 V N 0.198 120.040 119.914 -0.121 0.000 2.876 270 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 270 V C -0.641 175.386 176.094 -0.112 0.000 1.085 270 V CA -0.844 61.343 62.300 -0.190 0.000 0.945 270 V CB 2.037 33.719 31.823 -0.236 0.000 1.017 270 V HN 0.575 nan 8.190 nan 0.000 0.428 271 S N 3.088 118.713 115.700 -0.125 0.000 2.465 271 S HA 0.726 5.196 4.470 -0.000 0.000 0.279 271 S C 0.373 174.929 174.600 -0.074 0.000 1.201 271 S CA 0.075 58.224 58.200 -0.085 0.000 1.053 271 S CB 1.105 64.253 63.200 -0.086 0.000 0.953 271 S HN 1.534 nan 8.310 nan 0.000 0.488 272 A N 3.657 126.450 122.820 -0.045 0.000 2.362 272 A HA 0.584 4.904 4.320 -0.000 0.000 0.276 272 A C -0.297 177.269 177.584 -0.030 0.000 1.153 272 A CA -0.502 51.516 52.037 -0.033 0.000 0.813 272 A CB 0.155 19.146 19.000 -0.014 0.000 1.081 272 A HN 0.648 nan 8.150 nan 0.000 0.507 273 V N 2.529 122.426 119.914 -0.028 0.000 2.444 273 V HA 0.551 4.670 4.120 -0.000 0.000 0.294 273 V C 0.692 176.774 176.094 -0.019 0.000 1.022 273 V CA -0.534 61.754 62.300 -0.020 0.000 0.850 273 V CB 1.328 33.145 31.823 -0.009 0.000 0.992 273 V HN 1.181 nan 8.190 nan 0.000 0.426 274 A N 3.550 126.360 122.820 -0.016 0.000 2.524 274 A HA 0.467 4.787 4.320 -0.000 0.000 0.250 274 A C 1.612 179.192 177.584 -0.008 0.000 1.078 274 A CA 0.563 52.593 52.037 -0.012 0.000 0.761 274 A CB 0.278 19.273 19.000 -0.008 0.000 1.012 274 A HN 1.236 nan 8.150 nan 0.000 0.500 275 G N 1.408 110.203 108.800 -0.007 0.000 2.442 275 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 275 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 275 G C 0.823 175.740 174.900 0.029 0.000 1.141 275 G CA 1.344 46.447 45.100 0.005 0.000 0.763 275 G HN 0.735 nan 8.290 nan 0.000 0.554 276 D N 0.148 120.558 120.400 0.016 0.000 2.123 276 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 276 D C 2.788 179.098 176.300 0.017 0.000 0.976 276 D CA 1.402 55.412 54.000 0.017 0.000 0.831 276 D CB -0.625 40.180 40.800 0.007 0.000 0.974 276 D HN 0.240 nan 8.370 nan 0.000 0.469 277 T N 1.021 115.573 114.554 -0.002 0.000 2.674 277 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 277 T C 2.103 176.778 174.700 -0.042 0.000 1.039 277 T CA 1.634 63.717 62.100 -0.027 0.000 1.150 277 T CB -0.458 68.394 68.868 -0.026 0.000 0.864 277 T HN 0.183 nan 8.240 nan 0.000 0.427 278 A N 1.417 124.224 122.820 -0.022 0.000 1.903 278 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 278 A C 2.045 179.607 177.584 -0.037 0.000 1.191 278 A CA 1.951 53.968 52.037 -0.034 0.000 0.638 278 A CB -1.203 17.791 19.000 -0.009 0.000 0.823 278 A HN 0.481 nan 8.150 nan 0.000 0.451 279 F N 0.450 120.330 119.950 -0.116 0.000 2.095 279 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 279 F C 2.550 178.241 175.800 -0.181 0.000 1.104 279 F CA 2.363 60.286 58.000 -0.128 0.000 1.232 279 F CB -0.170 38.755 39.000 -0.126 0.000 0.987 279 F HN 0.219 nan 8.300 nan 0.000 0.475 280 Q N -0.300 119.382 119.800 -0.197 0.000 2.123 280 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 280 Q C 2.240 178.019 176.000 -0.369 0.000 0.966 280 Q CA 1.918 57.504 55.803 -0.362 0.000 0.845 280 Q CB -1.055 27.493 28.738 -0.317 0.000 0.907 280 Q HN 0.409 nan 8.270 nan 0.000 0.439 281 T N 0.362 114.756 114.554 -0.267 0.000 2.821 281 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 281 T C 1.790 176.322 174.700 -0.280 0.000 1.046 281 T CA 1.340 63.293 62.100 -0.245 0.000 1.139 281 T CB -0.403 68.358 68.868 -0.178 0.000 0.871 281 T HN 0.517 nan 8.240 nan 0.000 0.454 282 G N 1.691 110.308 108.800 -0.305 0.000 2.404 282 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 282 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 282 G C 1.482 176.173 174.900 -0.348 0.000 1.174 282 G CA 0.254 45.173 45.100 -0.300 0.000 0.780 282 G HN 0.352 nan 8.290 nan 0.000 0.537 283 I N 0.914 121.191 120.570 -0.489 0.000 2.179 283 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 283 I C 2.697 178.589 176.117 -0.375 0.000 1.088 283 I CA 1.274 62.326 61.300 -0.413 0.000 1.357 283 I CB -0.891 36.836 38.000 -0.455 0.000 1.051 283 I HN 0.218 nan 8.210 nan 0.000 0.409 284 R N 1.195 121.433 120.500 -0.438 0.000 2.103 284 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 284 R C 2.548 178.586 176.300 -0.437 0.000 1.142 284 R CA 2.346 58.083 56.100 -0.606 0.000 0.960 284 R CB -0.101 29.941 30.300 -0.429 0.000 0.858 284 R HN 0.510 nan 8.270 nan 0.000 0.439 285 S N -0.029 115.486 115.700 -0.308 0.000 2.402 285 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 285 S C 1.979 176.489 174.600 -0.149 0.000 1.021 285 S CA 0.782 58.854 58.200 -0.213 0.000 0.974 285 S CB -0.166 62.911 63.200 -0.205 0.000 0.800 285 S HN 0.236 nan 8.310 nan 0.000 0.484 286 I N 2.796 123.248 120.570 -0.196 0.000 2.286 286 I HA 0.006 4.176 4.170 -0.000 0.000 0.245 286 I C 3.051 179.046 176.117 -0.204 0.000 1.104 286 I CA 0.946 62.142 61.300 -0.174 0.000 1.397 286 I CB -2.010 35.896 38.000 -0.157 0.000 1.072 286 I HN 0.407 nan 8.210 nan 0.000 0.417 287 A N 0.552 123.210 122.820 -0.270 0.000 1.865 287 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 287 A C 2.406 179.862 177.584 -0.213 0.000 1.191 287 A CA 1.860 53.724 52.037 -0.288 0.000 0.623 287 A CB -1.368 17.258 19.000 -0.624 0.000 0.826 287 A HN 0.481 nan 8.150 nan 0.000 0.444 288 Y N 0.683 120.795 120.300 -0.313 0.000 2.114 288 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 288 Y C 2.618 178.408 175.900 -0.183 0.000 1.165 288 Y CA 1.813 59.782 58.100 -0.218 0.000 1.148 288 Y CB -0.500 37.837 38.460 -0.205 0.000 0.972 288 Y HN 0.318 nan 8.280 nan 0.000 0.504 289 A N -0.607 122.146 122.820 -0.112 0.000 1.902 289 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 289 A C 2.339 179.749 177.584 -0.291 0.000 1.181 289 A CA 1.889 53.813 52.037 -0.188 0.000 0.623 289 A CB -1.329 17.603 19.000 -0.113 0.000 0.818 289 A HN 0.364 nan 8.150 nan 0.000 0.443 290 V N -0.219 119.503 119.914 -0.321 0.000 2.287 290 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 290 V C 2.944 178.877 176.094 -0.268 0.000 1.053 290 V CA 2.102 64.165 62.300 -0.394 0.000 1.027 290 V CB -1.050 30.504 31.823 -0.447 0.000 0.646 290 V HN 0.608 nan 8.190 nan 0.000 0.447 291 A N -1.021 121.661 122.820 -0.229 0.000 2.119 291 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 291 A C 1.222 178.669 177.584 -0.228 0.000 1.152 291 A CA 0.524 52.457 52.037 -0.173 0.000 0.708 291 A CB -0.306 18.615 19.000 -0.131 0.000 0.805 291 A HN 0.610 nan 8.150 nan 0.000 0.460 292 N N 0.000 118.497 118.700 -0.339 0.000 1.763 292 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 292 N CA 0.000 52.840 53.050 -0.349 0.000 0.885 292 N CB 0.000 38.105 38.487 -0.637 0.000 1.341 292 N HN 0.000 nan 8.380 nan 0.000 0.667