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 2hfj_1_A DATA FIRST_RESID 9 DATA SEQUENCE AGMFRALFRQ AVEDDRYGEF LDVLAEASAF RPQFASPEAC SERLDPVLLA DATA SEQUENCE GGPTDXXEGR AVLVGCTGTA ANGGPHEFLR LSTSFQEERD FLAVPLPGYG DATA SEQUENCE TGXXXGTALL PADLDTALDA QARAILRAAG DAPVVLLGHS GGALLAHELA DATA SEQUENCE FRLERAHGAP PAGIVLVDPY PPGHQEPIEV WSRQLGEGLF AGELEPMSDA DATA SEQUENCE RLLAMGRYAR FLAGPRPGRS SAPVLLVRAS EPLGDWQEER GDWRAHWDLP DATA SEQUENCE HTVADVPGDH FTMMRDHAPA VAEAVLSWLD AIEG 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.647 177.584 0.104 0.000 1.274 9 A CA 0.000 52.090 52.037 0.088 0.000 0.836 9 A CB 0.000 19.038 19.000 0.064 0.000 0.831 10 G N 0.069 108.930 108.800 0.102 0.000 2.535 10 G HA2 0.455 4.415 3.960 -0.001 0.000 0.662 10 G HA3 0.455 4.415 3.960 -0.001 0.000 0.662 10 G C 0.137 175.112 174.900 0.124 0.000 1.417 10 G CA 0.361 45.536 45.100 0.125 0.000 0.866 10 G HN 2.064 nan 8.290 nan 0.000 0.647 11 M N 1.987 121.632 119.600 0.075 0.000 2.108 11 M HA 0.140 4.620 4.480 -0.001 0.000 0.261 11 M C 2.149 178.462 176.300 0.023 0.000 1.066 11 M CA 2.075 57.368 55.300 -0.012 0.000 1.107 11 M CB -0.829 31.693 32.600 -0.130 0.000 1.356 11 M HN 0.588 nan 8.290 nan 0.000 0.406 12 F N -0.492 119.554 119.950 0.160 0.000 2.126 12 F HA -0.212 4.314 4.527 -0.001 0.000 0.299 12 F C 2.675 178.644 175.800 0.282 0.000 1.096 12 F CA 1.927 60.086 58.000 0.264 0.000 1.255 12 F CB -0.562 38.566 39.000 0.213 0.000 0.997 12 F HN 0.170 nan 8.300 nan 0.000 0.479 13 R N 0.404 121.148 120.500 0.407 0.000 2.096 13 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 13 R C 2.302 178.801 176.300 0.332 0.000 1.127 13 R CA 1.202 57.550 56.100 0.413 0.000 0.968 13 R CB -0.428 30.070 30.300 0.330 0.000 0.861 13 R HN 0.286 nan 8.270 nan 0.000 0.440 14 A N 0.989 123.915 122.820 0.176 0.000 1.898 14 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 14 A C 2.173 179.746 177.584 -0.019 0.000 1.181 14 A CA 1.009 53.081 52.037 0.058 0.000 0.620 14 A CB -0.485 18.529 19.000 0.023 0.000 0.819 14 A HN 0.309 nan 8.150 nan 0.000 0.442 15 L N -1.907 119.293 121.223 -0.037 0.000 2.046 15 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 15 L C 2.517 179.066 176.870 -0.535 0.000 1.077 15 L CA 1.777 56.493 54.840 -0.207 0.000 0.747 15 L CB -0.597 41.415 42.059 -0.079 0.000 0.896 15 L HN 0.568 nan 8.230 nan 0.000 0.432 16 F N 0.595 120.100 119.950 -0.741 0.000 2.095 16 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 16 F C 2.930 178.653 175.800 -0.127 0.000 1.104 16 F CA 1.315 58.941 58.000 -0.622 0.000 1.232 16 F CB -0.028 39.000 39.000 0.047 0.000 0.987 16 F HN -0.093 nan 8.300 nan 0.000 0.475 17 R N 0.051 120.478 120.500 -0.122 0.000 2.080 17 R HA -0.270 4.069 4.340 -0.001 0.000 0.236 17 R C 2.312 178.398 176.300 -0.356 0.000 1.137 17 R CA 2.121 57.922 56.100 -0.498 0.000 0.943 17 R CB -0.500 29.524 30.300 -0.460 0.000 0.846 17 R HN 0.297 nan 8.270 nan 0.000 0.431 18 Q N 0.046 119.704 119.800 -0.237 0.000 2.096 18 Q HA -0.109 4.230 4.340 -0.001 0.000 0.204 18 Q C 1.806 177.723 176.000 -0.139 0.000 0.982 18 Q CA 2.192 57.893 55.803 -0.170 0.000 0.850 18 Q CB -0.324 28.339 28.738 -0.124 0.000 0.901 18 Q HN 0.422 nan 8.270 nan 0.000 0.422 19 A N -0.767 121.956 122.820 -0.162 0.000 1.940 19 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 19 A C 2.255 179.845 177.584 0.009 0.000 1.176 19 A CA 1.761 53.772 52.037 -0.043 0.000 0.631 19 A CB -0.779 18.217 19.000 -0.007 0.000 0.814 19 A HN 0.279 nan 8.150 nan 0.000 0.446 20 V N -0.443 119.425 119.914 -0.077 0.000 2.323 20 V HA -0.223 3.897 4.120 -0.001 0.000 0.244 20 V C 2.408 178.457 176.094 -0.075 0.000 1.041 20 V CA 2.068 64.337 62.300 -0.051 0.000 1.025 20 V CB -0.746 30.977 31.823 -0.168 0.000 0.656 20 V HN 0.711 nan 8.190 nan 0.000 0.451 21 E N -0.082 120.035 120.200 -0.139 0.000 2.187 21 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 21 E C 1.147 177.712 176.600 -0.059 0.000 1.004 21 E CA 1.515 57.847 56.400 -0.114 0.000 0.813 21 E CB 0.017 29.632 29.700 -0.142 0.000 0.736 21 E HN 0.589 nan 8.360 nan 0.000 0.468 22 D N -0.142 120.237 120.400 -0.035 0.000 2.368 22 D HA -0.000 4.639 4.640 -0.001 0.000 0.218 22 D C -0.324 175.992 176.300 0.027 0.000 1.112 22 D CA 0.171 54.168 54.000 -0.004 0.000 0.834 22 D CB 0.323 41.123 40.800 -0.000 0.000 0.953 22 D HN 0.095 nan 8.370 nan 0.000 0.505 23 D N 0.912 121.336 120.400 0.040 0.000 2.723 23 D HA -0.208 4.431 4.640 -0.001 0.000 0.236 23 D C -0.063 176.305 176.300 0.113 0.000 1.138 23 D CA 0.550 54.594 54.000 0.073 0.000 0.676 23 D CB -0.823 40.009 40.800 0.052 0.000 1.069 23 D HN 0.230 nan 8.370 nan 0.000 0.430 24 R N -0.104 120.485 120.500 0.148 0.000 2.727 24 R HA 0.127 4.466 4.340 -0.001 0.000 0.410 24 R C 1.022 177.494 176.300 0.287 0.000 1.101 24 R CA -0.421 55.789 56.100 0.184 0.000 1.045 24 R CB -0.012 30.374 30.300 0.143 0.000 1.380 24 R HN 0.303 nan 8.270 nan 0.000 0.587 25 Y N 0.739 121.156 120.300 0.195 0.000 2.128 25 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 25 Y C 2.167 178.253 175.900 0.310 0.000 1.154 25 Y CA 2.252 60.537 58.100 0.308 0.000 1.149 25 Y CB -0.169 38.447 38.460 0.260 0.000 0.976 25 Y HN 0.208 nan 8.280 nan 0.000 0.505 26 G N -0.368 108.634 108.800 0.338 0.000 2.446 26 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 26 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 26 G C 1.510 176.473 174.900 0.105 0.000 1.168 26 G CA 1.035 46.247 45.100 0.186 0.000 0.771 26 G HN 0.509 nan 8.290 nan 0.000 0.551 27 E N -0.657 119.628 120.200 0.141 0.000 2.085 27 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 27 E C 2.096 178.774 176.600 0.129 0.000 0.994 27 E CA 0.788 57.261 56.400 0.121 0.000 0.801 27 E CB -0.218 29.566 29.700 0.140 0.000 0.743 27 E HN 0.440 nan 8.360 nan 0.000 0.453 28 F N 1.027 121.009 119.950 0.055 0.000 2.186 28 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 28 F C 1.982 177.761 175.800 -0.034 0.000 1.090 28 F CA 0.784 58.820 58.000 0.061 0.000 1.307 28 F CB -0.026 39.079 39.000 0.174 0.000 1.019 28 F HN 0.011 nan 8.300 nan 0.000 0.489 29 L N 0.220 121.351 121.223 -0.153 0.000 2.079 29 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 29 L C 1.999 178.718 176.870 -0.252 0.000 1.081 29 L CA 1.865 56.535 54.840 -0.283 0.000 0.752 29 L CB -1.341 40.569 42.059 -0.249 0.000 0.896 29 L HN 0.153 nan 8.230 nan 0.000 0.433 30 D N -0.705 119.602 120.400 -0.156 0.000 2.123 30 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 30 D C 2.318 178.519 176.300 -0.166 0.000 0.992 30 D CA 0.982 54.907 54.000 -0.123 0.000 0.833 30 D CB 0.015 40.784 40.800 -0.052 0.000 0.954 30 D HN 0.149 nan 8.370 nan 0.000 0.455 31 V N 1.171 120.952 119.914 -0.221 0.000 2.295 31 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 31 V C 2.707 178.632 176.094 -0.282 0.000 1.049 31 V CA 1.071 63.240 62.300 -0.218 0.000 1.024 31 V CB -0.467 31.209 31.823 -0.246 0.000 0.648 31 V HN 0.196 nan 8.190 nan 0.000 0.447 32 L N 0.067 120.983 121.223 -0.511 0.000 2.042 32 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 32 L C 2.745 179.410 176.870 -0.341 0.000 1.076 32 L CA 1.753 56.306 54.840 -0.479 0.000 0.749 32 L CB -0.828 40.892 42.059 -0.565 0.000 0.893 32 L HN 0.385 nan 8.230 nan 0.000 0.432 33 A N -0.362 122.283 122.820 -0.291 0.000 1.877 33 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 33 A C 2.204 179.662 177.584 -0.209 0.000 1.186 33 A CA 1.556 53.439 52.037 -0.258 0.000 0.620 33 A CB -0.356 18.515 19.000 -0.216 0.000 0.822 33 A HN 0.390 nan 8.150 nan 0.000 0.443 34 E N 0.010 120.126 120.200 -0.140 0.000 2.072 34 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 34 E C 2.347 178.948 176.600 0.002 0.000 0.985 34 E CA 1.223 57.584 56.400 -0.065 0.000 0.801 34 E CB -0.691 29.012 29.700 0.005 0.000 0.750 34 E HN 0.578 nan 8.360 nan 0.000 0.452 35 A N 1.867 124.702 122.820 0.026 0.000 1.933 35 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 35 A C 2.419 180.032 177.584 0.048 0.000 1.175 35 A CA 2.177 54.303 52.037 0.150 0.000 0.628 35 A CB -0.666 18.400 19.000 0.109 0.000 0.814 35 A HN 0.340 nan 8.150 nan 0.000 0.444 36 S N 0.157 115.762 115.700 -0.158 0.000 2.442 36 S HA 0.044 4.513 4.470 -0.001 0.000 0.236 36 S C 1.913 176.371 174.600 -0.237 0.000 1.007 36 S CA 1.196 59.262 58.200 -0.224 0.000 0.965 36 S CB -0.612 62.401 63.200 -0.312 0.000 0.773 36 S HN 0.958 nan 8.310 nan 0.000 0.504 37 A N 0.563 123.183 122.820 -0.334 0.000 2.076 37 A HA 0.136 4.455 4.320 -0.001 0.000 0.220 37 A C 1.317 178.508 177.584 -0.656 0.000 1.160 37 A CA 0.968 52.676 52.037 -0.549 0.000 0.653 37 A CB -0.813 17.734 19.000 -0.755 0.000 0.801 37 A HN 0.650 nan 8.150 nan 0.000 0.455 38 F N -0.522 119.390 119.950 -0.064 0.000 2.647 38 F HA 0.292 4.818 4.527 -0.001 0.000 0.300 38 F C 0.875 176.653 175.800 -0.038 0.000 1.106 38 F CA -0.432 57.545 58.000 -0.037 0.000 1.313 38 F CB 0.256 39.246 39.000 -0.017 0.000 1.007 38 F HN -0.101 nan 8.300 nan 0.000 0.536 39 R N 1.304 121.818 120.500 0.024 0.000 2.410 39 R HA 0.349 4.689 4.340 -0.001 0.000 0.288 39 R C -2.422 173.876 176.300 -0.002 0.000 1.051 39 R CA -2.143 53.958 56.100 0.003 0.000 1.021 39 R CB 0.057 30.323 30.300 -0.057 0.000 1.032 39 R HN -0.072 nan 8.270 nan 0.000 0.481 40 P HA 0.001 nan 4.420 nan 0.000 0.265 40 P C -0.647 176.673 177.300 0.034 0.000 1.187 40 P CA 0.322 63.441 63.100 0.031 0.000 0.766 40 P CB 0.546 32.273 31.700 0.045 0.000 0.820 41 Q N 1.072 120.893 119.800 0.036 0.000 2.433 41 Q HA 0.608 4.947 4.340 -0.001 0.000 0.279 41 Q C -0.875 175.194 176.000 0.115 0.000 1.105 41 Q CA -0.857 54.960 55.803 0.023 0.000 0.815 41 Q CB 1.816 30.511 28.738 -0.070 0.000 1.403 41 Q HN 0.465 nan 8.270 nan 0.000 0.435 42 F N -1.162 118.793 119.950 0.010 0.000 2.436 42 F HA 0.778 5.305 4.527 -0.001 0.000 0.340 42 F C 0.215 176.021 175.800 0.010 0.000 1.113 42 F CA -0.807 57.202 58.000 0.014 0.000 1.022 42 F CB 1.089 40.105 39.000 0.025 0.000 1.128 42 F HN 0.535 nan 8.300 nan 0.000 0.466 43 A N 2.471 125.322 122.820 0.052 0.000 2.303 43 A HA 0.397 4.717 4.320 -0.001 0.000 0.217 43 A C 0.496 178.098 177.584 0.030 0.000 1.205 43 A CA 0.580 52.598 52.037 -0.031 0.000 0.875 43 A CB -0.553 18.438 19.000 -0.014 0.000 0.910 43 A HN 0.848 nan 8.150 nan 0.000 0.501 44 S N -2.069 113.722 115.700 0.151 0.000 2.541 44 S HA 0.577 5.046 4.470 -0.001 0.000 0.280 44 S C -2.545 172.223 174.600 0.280 0.000 1.112 44 S CA -1.215 57.078 58.200 0.155 0.000 0.925 44 S CB 1.957 65.215 63.200 0.097 0.000 1.067 44 S HN -0.109 nan 8.310 nan 0.000 0.479 45 P HA -0.154 nan 4.420 nan 0.000 0.216 45 P C 0.944 178.302 177.300 0.096 0.000 1.154 45 P CA 1.554 64.782 63.100 0.214 0.000 0.865 45 P CB -0.007 31.782 31.700 0.148 0.000 0.789 46 E N -0.282 119.963 120.200 0.075 0.000 2.118 46 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 46 E C 1.996 178.600 176.600 0.007 0.000 0.992 46 E CA 1.512 57.929 56.400 0.029 0.000 0.804 46 E CB -1.087 28.633 29.700 0.033 0.000 0.741 46 E HN 0.212 nan 8.360 nan 0.000 0.458 47 A N 0.260 123.115 122.820 0.057 0.000 2.235 47 A HA -0.003 4.316 4.320 -0.001 0.000 0.208 47 A C 0.928 178.468 177.584 -0.074 0.000 1.172 47 A CA -0.131 51.939 52.037 0.055 0.000 0.786 47 A CB -0.653 18.436 19.000 0.148 0.000 0.804 47 A HN 0.383 nan 8.150 nan 0.000 0.479 48 C N 1.710 120.803 119.300 -0.346 0.000 2.596 48 C HA 0.244 4.703 4.460 -0.001 0.000 0.414 48 C C 2.159 176.898 174.990 -0.419 0.000 1.396 48 C CA 0.503 58.974 59.018 -0.912 0.000 1.698 48 C CB -0.532 26.671 27.740 -0.895 0.000 2.572 48 C HN 0.676 nan 8.230 nan 0.000 0.604 49 S N 2.681 118.168 115.700 -0.355 0.000 2.593 49 S HA 0.146 4.615 4.470 -0.001 0.000 0.217 49 S C 0.135 174.672 174.600 -0.104 0.000 0.966 49 S CA 0.047 58.162 58.200 -0.142 0.000 0.914 49 S CB -0.161 63.005 63.200 -0.055 0.000 0.776 49 S HN 0.905 nan 8.310 nan 0.000 0.523 50 E N 0.962 121.079 120.200 -0.139 0.000 2.244 50 E HA 0.501 4.850 4.350 -0.001 0.000 0.266 50 E C -0.783 175.779 176.600 -0.064 0.000 0.914 50 E CA -1.094 55.265 56.400 -0.068 0.000 0.794 50 E CB 0.874 30.556 29.700 -0.031 0.000 1.210 50 E HN -0.016 nan 8.360 nan 0.000 0.414 51 R N 2.034 122.516 120.500 -0.030 0.000 2.242 51 R HA 0.191 4.531 4.340 -0.001 0.000 0.334 51 R C 0.077 176.370 176.300 -0.012 0.000 1.071 51 R CA -0.038 56.049 56.100 -0.022 0.000 0.922 51 R CB -0.050 30.243 30.300 -0.011 0.000 1.023 51 R HN 0.601 nan 8.270 nan 0.000 0.458 52 L N 2.097 123.309 121.223 -0.018 0.000 2.728 52 L HA 0.119 4.458 4.340 -0.001 0.000 0.235 52 L C -0.046 176.819 176.870 -0.008 0.000 1.197 52 L CA -0.114 54.722 54.840 -0.006 0.000 0.992 52 L CB 0.046 42.100 42.059 -0.009 0.000 1.263 52 L HN 0.342 nan 8.230 nan 0.000 0.484 53 D N 2.582 122.978 120.400 -0.008 0.000 2.472 53 D HA 0.083 4.722 4.640 -0.001 0.000 0.248 53 D C -2.005 174.292 176.300 -0.004 0.000 1.174 53 D CA -0.668 53.326 54.000 -0.010 0.000 0.883 53 D CB 0.640 41.436 40.800 -0.007 0.000 1.149 53 D HN 0.040 nan 8.370 nan 0.000 0.488 54 P HA 0.013 nan 4.420 nan 0.000 0.269 54 P C -0.314 176.988 177.300 0.004 0.000 1.215 54 P CA -0.310 62.782 63.100 -0.013 0.000 0.780 54 P CB 0.721 32.391 31.700 -0.049 0.000 0.898 55 V N 3.614 123.546 119.914 0.030 0.000 2.435 55 V HA 0.185 4.305 4.120 -0.001 0.000 0.290 55 V C 0.220 176.351 176.094 0.061 0.000 1.030 55 V CA -0.717 61.609 62.300 0.045 0.000 0.881 55 V CB 1.381 33.241 31.823 0.062 0.000 0.983 55 V HN 0.375 nan 8.190 nan 0.000 0.445 56 L N 5.724 126.975 121.223 0.047 0.000 2.325 56 L HA 0.320 4.659 4.340 -0.001 0.000 0.284 56 L C 0.583 177.507 176.870 0.091 0.000 1.089 56 L CA 0.787 55.665 54.840 0.063 0.000 0.836 56 L CB 0.278 42.357 42.059 0.034 0.000 1.184 56 L HN 0.618 nan 8.230 nan 0.000 0.444 57 L N 4.895 126.213 121.223 0.158 0.000 2.638 57 L HA 0.511 4.850 4.340 -0.001 0.000 0.232 57 L C 0.479 177.407 176.870 0.096 0.000 1.099 57 L CA 0.226 55.143 54.840 0.128 0.000 0.883 57 L CB 0.042 42.198 42.059 0.163 0.000 1.136 57 L HN 0.756 nan 8.230 nan 0.000 0.492 58 A N -0.537 122.366 122.820 0.139 0.000 2.594 58 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 58 A C -0.743 176.906 177.584 0.110 0.000 1.071 58 A CA -0.140 51.970 52.037 0.120 0.000 0.685 58 A CB 1.240 20.342 19.000 0.170 0.000 1.285 58 A HN 0.012 nan 8.150 nan 0.000 0.405 59 G N 0.076 108.925 108.800 0.081 0.000 2.470 59 G HA2 0.622 4.581 3.960 -0.001 0.000 0.320 59 G HA3 0.622 4.581 3.960 -0.001 0.000 0.320 59 G C 0.188 175.124 174.900 0.060 0.000 1.245 59 G CA 0.138 45.272 45.100 0.057 0.000 0.935 59 G HN 1.247 nan 8.290 nan 0.000 0.476 60 G N 1.455 110.283 108.800 0.046 0.000 2.616 60 G HA2 0.624 4.584 3.960 -0.001 0.000 0.268 60 G HA3 0.624 4.584 3.960 -0.001 0.000 0.268 60 G C -2.144 172.772 174.900 0.028 0.000 1.213 60 G CA -1.023 44.102 45.100 0.043 0.000 0.926 60 G HN 0.558 nan 8.290 nan 0.000 0.523 61 P HA 0.081 nan 4.420 nan 0.000 0.271 61 P C 1.186 178.491 177.300 0.008 0.000 1.216 61 P CA 0.045 63.155 63.100 0.016 0.000 0.776 61 P CB 0.972 32.681 31.700 0.015 0.000 0.881 62 T N -0.943 113.614 114.554 0.006 0.000 2.822 62 T HA -0.150 4.199 4.350 -0.001 0.000 0.270 62 T C 0.566 175.264 174.700 -0.002 0.000 1.064 62 T CA 0.825 62.926 62.100 0.001 0.000 1.131 62 T CB -0.884 67.985 68.868 0.001 0.000 0.858 62 T HN 0.385 nan 8.240 nan 0.000 0.483 67 G N 2.550 111.327 108.800 -0.037 0.000 2.148 67 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.254 67 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.254 67 G C 0.367 175.235 174.900 -0.054 0.000 0.981 67 G CA 0.756 45.830 45.100 -0.045 0.000 0.670 67 G HN 0.319 nan 8.290 nan 0.000 0.528 68 R N 0.487 120.955 120.500 -0.052 0.000 2.404 68 R HA 0.683 5.022 4.340 -0.001 0.000 0.291 68 R C 0.825 177.082 176.300 -0.072 0.000 1.025 68 R CA 0.179 56.244 56.100 -0.059 0.000 0.991 68 R CB 0.667 30.940 30.300 -0.045 0.000 1.053 68 R HN 0.575 nan 8.270 nan 0.000 0.479 69 A N 3.500 126.267 122.820 -0.088 0.000 2.440 69 A HA 0.296 4.615 4.320 -0.001 0.000 0.251 69 A C -0.097 177.420 177.584 -0.112 0.000 1.089 69 A CA -0.521 51.453 52.037 -0.105 0.000 0.779 69 A CB 0.316 19.241 19.000 -0.125 0.000 1.022 69 A HN 0.608 nan 8.150 nan 0.000 0.492 70 V N 1.619 121.455 119.914 -0.130 0.000 2.539 70 V HA 0.664 4.783 4.120 -0.001 0.000 0.292 70 V C -0.045 175.903 176.094 -0.243 0.000 1.045 70 V CA -0.877 61.325 62.300 -0.163 0.000 0.945 70 V CB 0.917 32.652 31.823 -0.147 0.000 0.993 70 V HN 0.690 nan 8.190 nan 0.000 0.464 71 L N 4.194 125.212 121.223 -0.343 0.000 2.326 71 L HA 0.549 4.888 4.340 -0.001 0.000 0.278 71 L C -0.376 176.047 176.870 -0.746 0.000 1.092 71 L CA -0.325 54.194 54.840 -0.536 0.000 0.810 71 L CB 1.698 43.354 42.059 -0.672 0.000 1.153 71 L HN 0.581 nan 8.230 nan 0.000 0.439 72 V N 2.474 121.973 119.914 -0.691 0.000 2.376 72 V HA 0.399 4.519 4.120 -0.001 0.000 0.287 72 V C 0.532 176.161 176.094 -0.775 0.000 1.015 72 V CA -0.681 61.213 62.300 -0.677 0.000 0.834 72 V CB 1.450 33.048 31.823 -0.374 0.000 1.001 72 V HN 0.851 nan 8.190 nan 0.000 0.428 73 G N 3.198 111.349 108.800 -1.083 0.000 2.351 73 G HA2 0.313 4.272 3.960 -0.001 0.000 0.287 73 G HA3 0.313 4.272 3.960 -0.001 0.000 0.287 73 G C -0.032 174.684 174.900 -0.306 0.000 1.159 73 G CA -0.168 44.315 45.100 -1.029 0.000 0.929 73 G HN 0.780 nan 8.290 nan 0.000 0.435 74 C N 3.044 122.306 119.300 -0.064 0.000 2.322 74 C HA 0.296 4.755 4.460 -0.001 0.000 0.343 74 C C 1.241 176.407 174.990 0.294 0.000 1.190 74 C CA -0.577 58.494 59.018 0.088 0.000 1.704 74 C CB -1.012 26.748 27.740 0.033 0.000 2.293 74 C HN 0.740 nan 8.230 nan 0.000 0.523 75 T N 3.493 118.197 114.554 0.250 0.000 2.908 75 T HA 0.281 4.630 4.350 -0.001 0.000 0.301 75 T C 0.973 175.645 174.700 -0.047 0.000 1.019 75 T CA 0.491 62.662 62.100 0.119 0.000 1.152 75 T CB 0.525 69.389 68.868 -0.006 0.000 0.966 75 T HN 0.913 nan 8.240 nan 0.000 0.540 76 G N 1.702 110.452 108.800 -0.084 0.000 2.588 76 G HA2 0.337 4.296 3.960 -0.001 0.000 0.278 76 G HA3 0.337 4.296 3.960 -0.001 0.000 0.278 76 G C 1.187 175.949 174.900 -0.229 0.000 1.307 76 G CA -0.109 44.932 45.100 -0.100 0.000 1.016 76 G HN 0.754 nan 8.290 nan 0.000 0.503 77 T N -2.741 111.741 114.554 -0.119 0.000 3.065 77 T HA 0.412 4.762 4.350 -0.001 0.000 0.252 77 T C 1.257 175.988 174.700 0.053 0.000 1.099 77 T CA 0.612 62.673 62.100 -0.066 0.000 1.063 77 T CB -0.065 68.858 68.868 0.092 0.000 0.948 77 T HN 0.880 nan 8.240 nan 0.000 0.506 78 A N 1.159 123.993 122.820 0.024 0.000 2.548 78 A HA 0.623 4.942 4.320 -0.001 0.000 0.247 78 A C 1.816 179.467 177.584 0.112 0.000 1.067 78 A CA 0.218 52.310 52.037 0.092 0.000 0.757 78 A CB -0.299 18.755 19.000 0.089 0.000 0.996 78 A HN 0.635 nan 8.150 nan 0.000 0.504 79 A N 2.734 125.644 122.820 0.149 0.000 2.121 79 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 79 A C 1.553 179.196 177.584 0.098 0.000 1.154 79 A CA 1.587 53.725 52.037 0.170 0.000 0.679 79 A CB -0.519 18.507 19.000 0.042 0.000 0.795 79 A HN 1.042 nan 8.150 nan 0.000 0.458 80 N N -0.167 118.558 118.700 0.042 0.000 2.270 80 N HA 0.185 4.924 4.740 -0.001 0.000 0.198 80 N C 0.746 176.247 175.510 -0.015 0.000 1.117 80 N CA 0.676 53.726 53.050 -0.000 0.000 0.845 80 N CB -0.496 37.969 38.487 -0.037 0.000 0.980 80 N HN 0.219 nan 8.380 nan 0.000 0.486 81 G N -1.381 107.410 108.800 -0.015 0.000 2.509 81 G HA2 0.636 4.596 3.960 -0.001 0.000 0.269 81 G HA3 0.636 4.596 3.960 -0.001 0.000 0.269 81 G C 0.189 175.065 174.900 -0.041 0.000 1.416 81 G CA -0.109 44.958 45.100 -0.056 0.000 1.052 81 G HN 0.609 nan 8.290 nan 0.000 0.542 82 G N -1.742 107.019 108.800 -0.065 0.000 2.260 82 G HA2 0.124 4.084 3.960 -0.001 0.000 0.250 82 G HA3 0.124 4.084 3.960 -0.001 0.000 0.250 82 G C -2.345 172.569 174.900 0.024 0.000 1.340 82 G CA 0.230 45.322 45.100 -0.014 0.000 1.056 82 G HN 0.436 nan 8.290 nan 0.000 0.471 83 P HA -0.001 nan 4.420 nan 0.000 0.221 83 P C 1.297 178.631 177.300 0.056 0.000 1.145 83 P CA 1.276 64.421 63.100 0.075 0.000 0.795 83 P CB -0.156 31.581 31.700 0.061 0.000 0.775 84 H N -0.804 118.258 119.070 -0.013 0.000 2.495 84 H HA -0.080 4.475 4.556 -0.001 0.000 0.287 84 H C 1.986 177.271 175.328 -0.073 0.000 1.033 84 H CA 0.915 56.947 56.048 -0.027 0.000 1.307 84 H CB 0.070 29.813 29.762 -0.032 0.000 1.401 84 H HN 0.324 nan 8.280 nan 0.000 0.555 85 E N 0.933 121.108 120.200 -0.041 0.000 2.065 85 E HA -0.212 4.137 4.350 -0.001 0.000 0.201 85 E C 0.630 177.011 176.600 -0.365 0.000 1.016 85 E CA 1.438 57.657 56.400 -0.302 0.000 0.818 85 E CB -0.094 29.247 29.700 -0.598 0.000 0.749 85 E HN 0.372 nan 8.360 nan 0.000 0.453 86 F N 0.060 120.038 119.950 0.047 0.000 2.641 86 F HA 0.214 4.741 4.527 -0.001 0.000 0.302 86 F C 1.421 177.141 175.800 -0.133 0.000 1.098 86 F CA -0.475 57.505 58.000 -0.033 0.000 1.318 86 F CB 0.342 39.361 39.000 0.031 0.000 1.035 86 F HN 0.009 nan 8.300 nan 0.000 0.551 87 L N -0.256 120.987 121.223 0.034 0.000 2.017 87 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 87 L C 2.556 179.398 176.870 -0.046 0.000 1.073 87 L CA 1.500 56.326 54.840 -0.022 0.000 0.745 87 L CB -0.474 41.556 42.059 -0.049 0.000 0.894 87 L HN 0.142 nan 8.230 nan 0.000 0.432 88 R N -0.310 120.168 120.500 -0.036 0.000 2.066 88 R HA -0.165 4.174 4.340 -0.001 0.000 0.232 88 R C 2.247 178.495 176.300 -0.086 0.000 1.131 88 R CA 1.239 57.305 56.100 -0.056 0.000 0.955 88 R CB -0.510 29.761 30.300 -0.048 0.000 0.851 88 R HN 0.171 nan 8.270 nan 0.000 0.432 89 L N 1.157 122.340 121.223 -0.067 0.000 2.017 89 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 89 L C 2.336 179.083 176.870 -0.205 0.000 1.073 89 L CA 2.191 56.971 54.840 -0.098 0.000 0.745 89 L CB -0.566 41.522 42.059 0.049 0.000 0.894 89 L HN 0.185 nan 8.230 nan 0.000 0.432 90 S N -1.756 113.788 115.700 -0.261 0.000 2.400 90 S HA -0.243 4.227 4.470 -0.001 0.000 0.232 90 S C 2.047 176.579 174.600 -0.113 0.000 1.025 90 S CA 1.547 59.567 58.200 -0.299 0.000 0.993 90 S CB -1.726 61.204 63.200 -0.451 0.000 0.808 90 S HN 0.710 nan 8.310 nan 0.000 0.478 91 T N -0.139 114.343 114.554 -0.120 0.000 2.803 91 T HA -0.073 4.276 4.350 -0.001 0.000 0.269 91 T C 1.854 176.482 174.700 -0.121 0.000 1.052 91 T CA 1.693 63.740 62.100 -0.089 0.000 1.136 91 T CB -1.029 67.792 68.868 -0.078 0.000 0.864 91 T HN 0.405 nan 8.240 nan 0.000 0.467 92 S N 0.568 116.124 115.700 -0.239 0.000 2.515 92 S HA 0.224 4.693 4.470 -0.001 0.000 0.231 92 S C 1.110 175.473 174.600 -0.394 0.000 0.987 92 S CA 0.391 58.388 58.200 -0.338 0.000 0.936 92 S CB -0.480 62.447 63.200 -0.455 0.000 0.766 92 S HN 0.644 nan 8.310 nan 0.000 0.528 93 F N 1.017 120.943 119.950 -0.039 0.000 2.754 93 F HA 0.234 4.761 4.527 -0.001 0.000 0.297 93 F C 1.179 176.985 175.800 0.009 0.000 1.122 93 F CA -0.449 57.554 58.000 0.005 0.000 1.400 93 F CB 0.021 39.050 39.000 0.049 0.000 1.117 93 F HN 0.066 nan 8.300 nan 0.000 0.587 94 Q N 1.673 121.538 119.800 0.109 0.000 2.286 94 Q HA -0.067 4.273 4.340 -0.001 0.000 0.290 94 Q C 0.612 176.646 176.000 0.058 0.000 1.049 94 Q CA 0.611 56.457 55.803 0.072 0.000 0.923 94 Q CB 0.098 28.852 28.738 0.028 0.000 1.183 94 Q HN 0.220 nan 8.270 nan 0.000 0.383 95 E N 2.368 122.603 120.200 0.058 0.000 3.801 95 E HA -0.243 4.107 4.350 -0.001 0.000 0.319 95 E C -0.105 176.530 176.600 0.058 0.000 0.784 95 E CA 1.466 57.893 56.400 0.045 0.000 1.183 95 E CB -0.954 28.762 29.700 0.026 0.000 1.601 95 E HN 0.849 nan 8.360 nan 0.000 0.441 96 E N -0.651 119.606 120.200 0.096 0.000 2.520 96 E HA 0.187 4.536 4.350 -0.001 0.000 0.201 96 E C 0.632 177.302 176.600 0.117 0.000 0.894 96 E CA 0.273 56.742 56.400 0.115 0.000 1.161 96 E CB 0.737 30.535 29.700 0.163 0.000 1.137 96 E HN 0.007 nan 8.360 nan 0.000 0.510 97 R N 1.353 121.945 120.500 0.153 0.000 2.668 97 R HA 0.298 4.637 4.340 -0.001 0.000 0.272 97 R C -1.197 175.144 176.300 0.069 0.000 1.019 97 R CA -0.702 55.443 56.100 0.074 0.000 0.894 97 R CB 1.330 31.639 30.300 0.015 0.000 1.228 97 R HN -0.023 nan 8.270 nan 0.000 0.460 98 D N 1.368 121.774 120.400 0.011 0.000 2.455 98 D HA 0.100 4.739 4.640 -0.001 0.000 0.241 98 D C -0.684 175.610 176.300 -0.010 0.000 1.138 98 D CA 0.767 54.773 54.000 0.011 0.000 0.877 98 D CB 0.339 41.120 40.800 -0.031 0.000 1.187 98 D HN 0.233 nan 8.370 nan 0.000 0.451 99 F N 2.583 122.465 119.950 -0.114 0.000 2.553 99 F HA 0.376 4.902 4.527 -0.001 0.000 0.335 99 F C -1.237 174.489 175.800 -0.123 0.000 1.148 99 F CA -0.815 57.078 58.000 -0.177 0.000 0.963 99 F CB 0.677 39.587 39.000 -0.150 0.000 1.217 99 F HN 0.110 nan 8.300 nan 0.000 0.441 100 L N 5.814 126.829 121.223 -0.348 0.000 2.317 100 L HA 0.770 5.109 4.340 -0.001 0.000 0.281 100 L C -0.286 176.402 176.870 -0.303 0.000 1.024 100 L CA -0.927 53.795 54.840 -0.196 0.000 0.810 100 L CB 1.806 43.745 42.059 -0.200 0.000 1.240 100 L HN 0.707 nan 8.230 nan 0.000 0.427 101 A N 3.414 126.224 122.820 -0.017 0.000 2.287 101 A HA 0.597 4.916 4.320 -0.001 0.000 0.317 101 A C -0.774 176.834 177.584 0.041 0.000 1.220 101 A CA -0.478 51.598 52.037 0.065 0.000 0.835 101 A CB 1.525 20.742 19.000 0.362 0.000 1.180 101 A HN 0.445 nan 8.150 nan 0.000 0.500 102 V N 5.215 125.132 119.914 0.006 0.000 2.439 102 V HA 0.499 4.619 4.120 -0.001 0.000 0.282 102 V C -2.358 173.764 176.094 0.048 0.000 1.039 102 V CA -2.110 60.194 62.300 0.007 0.000 0.913 102 V CB 1.582 33.382 31.823 -0.038 0.000 0.983 102 V HN 0.793 nan 8.190 nan 0.000 0.460 103 P HA 0.185 nan 4.420 nan 0.000 0.272 103 P C -1.004 176.314 177.300 0.030 0.000 1.230 103 P CA -0.329 62.794 63.100 0.037 0.000 0.788 103 P CB 0.518 32.247 31.700 0.048 0.000 0.949 104 L N 4.757 125.972 121.223 -0.013 0.000 2.265 104 L HA 0.449 4.788 4.340 -0.001 0.000 0.288 104 L C -2.399 174.614 176.870 0.238 0.000 1.058 104 L CA -2.464 52.382 54.840 0.009 0.000 0.809 104 L CB 0.461 42.356 42.059 -0.274 0.000 1.179 104 L HN 0.232 nan 8.230 nan 0.000 0.429 105 P HA 0.283 nan 4.420 nan 0.000 0.264 105 P C 0.472 178.124 177.300 0.586 0.000 1.193 105 P CA 0.665 64.012 63.100 0.413 0.000 0.763 105 P CB 0.771 32.769 31.700 0.498 0.000 0.810 106 G N 1.630 110.676 108.800 0.410 0.000 2.211 106 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.201 106 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.201 106 G C 0.436 175.383 174.900 0.079 0.000 0.997 106 G CA -0.350 44.910 45.100 0.267 0.000 0.652 106 G HN 0.466 nan 8.290 nan 0.000 0.500 107 Y N 1.311 121.692 120.300 0.134 0.000 2.449 107 Y HA 0.467 5.016 4.550 -0.001 0.000 0.254 107 Y C 2.165 178.100 175.900 0.058 0.000 1.140 107 Y CA 0.157 58.306 58.100 0.082 0.000 1.272 107 Y CB 0.470 38.967 38.460 0.063 0.000 1.114 107 Y HN 0.409 nan 8.280 nan 0.000 0.525 108 G N 0.126 109.034 108.800 0.179 0.000 2.588 108 G HA2 0.462 4.421 3.960 -0.001 0.000 0.281 108 G HA3 0.462 4.421 3.960 -0.001 0.000 0.281 108 G C -0.175 174.771 174.900 0.076 0.000 1.236 108 G CA 0.039 45.208 45.100 0.114 0.000 0.969 108 G HN 0.109 nan 8.290 nan 0.000 0.504 109 T N -3.751 110.839 114.554 0.060 0.000 2.865 109 T HA 0.872 5.221 4.350 -0.001 0.000 0.294 109 T C 0.087 174.809 174.700 0.036 0.000 1.119 109 T CA 0.048 62.176 62.100 0.046 0.000 1.007 109 T CB 1.848 70.744 68.868 0.046 0.000 1.225 109 T HN 2.316 nan 8.240 nan 0.000 0.515 115 T N -0.861 113.710 114.554 0.028 0.000 2.950 115 T HA 0.835 5.184 4.350 -0.001 0.000 0.288 115 T C 0.680 175.400 174.700 0.032 0.000 1.035 115 T CA -0.008 62.109 62.100 0.028 0.000 1.028 115 T CB 1.847 70.727 68.868 0.019 0.000 1.109 115 T HN 1.833 nan 8.240 nan 0.000 0.514 116 A N 1.644 124.487 122.820 0.038 0.000 2.462 116 A HA 0.522 4.842 4.320 -0.001 0.000 0.243 116 A C 0.534 178.164 177.584 0.077 0.000 1.076 116 A CA -0.656 51.413 52.037 0.054 0.000 0.773 116 A CB -0.495 18.549 19.000 0.072 0.000 1.010 116 A HN 0.857 nan 8.150 nan 0.000 0.493 117 L N 1.823 123.115 121.223 0.116 0.000 2.483 117 L HA 0.129 4.468 4.340 -0.001 0.000 0.276 117 L C 0.092 177.150 176.870 0.315 0.000 1.213 117 L CA 0.044 55.006 54.840 0.203 0.000 0.843 117 L CB 0.089 42.320 42.059 0.288 0.000 1.107 117 L HN 0.555 nan 8.230 nan 0.000 0.487 118 L N 3.931 125.265 121.223 0.185 0.000 2.343 118 L HA 0.421 4.760 4.340 -0.001 0.000 0.275 118 L C -2.054 174.746 176.870 -0.116 0.000 1.056 118 L CA -2.068 52.827 54.840 0.091 0.000 0.804 118 L CB 1.270 43.279 42.059 -0.082 0.000 1.203 118 L HN 0.360 nan 8.230 nan 0.000 0.440 119 P HA 0.011 nan 4.420 nan 0.000 0.268 119 P C 0.035 177.091 177.300 -0.407 0.000 1.204 119 P CA -0.098 62.474 63.100 -0.882 0.000 0.768 119 P CB 1.129 32.585 31.700 -0.406 0.000 0.842 120 A N 3.685 126.226 122.820 -0.465 0.000 1.933 120 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 120 A C 0.596 178.095 177.584 -0.142 0.000 1.175 120 A CA 1.776 53.681 52.037 -0.220 0.000 0.628 120 A CB -0.873 18.008 19.000 -0.199 0.000 0.814 120 A HN 0.726 nan 8.150 nan 0.000 0.444 121 D N -4.342 115.867 120.400 -0.318 0.000 2.596 121 D HA 0.376 5.016 4.640 -0.001 0.000 0.262 121 D C 0.258 175.982 176.300 -0.961 0.000 1.210 121 D CA -0.704 52.937 54.000 -0.599 0.000 0.873 121 D CB 0.369 40.958 40.800 -0.352 0.000 1.408 121 D HN -0.106 nan 8.370 nan 0.000 0.441 122 L N 0.508 120.892 121.223 -1.398 0.000 2.046 122 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 122 L C 1.153 177.856 176.870 -0.278 0.000 1.077 122 L CA 2.039 56.368 54.840 -0.851 0.000 0.747 122 L CB -0.894 40.815 42.059 -0.583 0.000 0.896 122 L HN 0.475 nan 8.230 nan 0.000 0.432 123 D N -0.952 119.319 120.400 -0.216 0.000 2.158 123 D HA -0.180 4.460 4.640 -0.001 0.000 0.197 123 D C 2.026 178.315 176.300 -0.018 0.000 0.995 123 D CA 1.825 55.789 54.000 -0.061 0.000 0.846 123 D CB -0.218 40.557 40.800 -0.043 0.000 0.941 123 D HN 0.408 nan 8.370 nan 0.000 0.456 124 T N 0.446 114.951 114.554 -0.081 0.000 2.746 124 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 124 T C 2.020 176.810 174.700 0.150 0.000 1.039 124 T CA 1.446 63.542 62.100 -0.007 0.000 1.142 124 T CB -0.214 68.561 68.868 -0.155 0.000 0.866 124 T HN 0.209 nan 8.240 nan 0.000 0.444 125 A N 1.220 124.110 122.820 0.117 0.000 1.898 125 A HA 0.095 4.415 4.320 -0.001 0.000 0.216 125 A C 2.284 180.013 177.584 0.242 0.000 1.181 125 A CA 0.991 53.224 52.037 0.327 0.000 0.620 125 A CB -0.750 18.497 19.000 0.411 0.000 0.819 125 A HN 0.471 nan 8.150 nan 0.000 0.442 126 L N -0.518 120.799 121.223 0.158 0.000 2.093 126 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 126 L C 1.968 178.892 176.870 0.090 0.000 1.085 126 L CA 1.220 56.129 54.840 0.115 0.000 0.755 126 L CB -0.646 41.471 42.059 0.097 0.000 0.904 126 L HN 0.268 nan 8.230 nan 0.000 0.435 127 D N 0.444 120.928 120.400 0.140 0.000 2.097 127 D HA -0.138 4.501 4.640 -0.001 0.000 0.197 127 D C 2.291 178.657 176.300 0.110 0.000 0.984 127 D CA 1.494 55.606 54.000 0.186 0.000 0.826 127 D CB -0.077 40.854 40.800 0.218 0.000 0.973 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 A N 0.941 123.846 122.820 0.142 0.000 1.892 128 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 128 A C 2.135 179.740 177.584 0.035 0.000 1.188 128 A CA 1.791 53.885 52.037 0.095 0.000 0.631 128 A CB -0.733 18.343 19.000 0.127 0.000 0.822 128 A HN 0.253 nan 8.150 nan 0.000 0.447 129 Q N -0.945 118.880 119.800 0.042 0.000 2.079 129 Q HA -0.079 4.260 4.340 -0.001 0.000 0.200 129 Q C 2.494 178.447 176.000 -0.078 0.000 0.974 129 Q CA 1.253 57.053 55.803 -0.004 0.000 0.840 129 Q CB -0.389 28.360 28.738 0.017 0.000 0.898 129 Q HN 0.695 nan 8.270 nan 0.000 0.430 130 A N 1.383 124.117 122.820 -0.142 0.000 1.883 130 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 130 A C 2.028 179.449 177.584 -0.272 0.000 1.186 130 A CA 1.650 53.497 52.037 -0.318 0.000 0.624 130 A CB -0.452 18.121 19.000 -0.711 0.000 0.822 130 A HN 0.213 nan 8.150 nan 0.000 0.444 131 R N -0.513 119.881 120.500 -0.177 0.000 2.096 131 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 131 R C 2.430 178.692 176.300 -0.063 0.000 1.127 131 R CA 1.246 57.299 56.100 -0.079 0.000 0.968 131 R CB -0.471 29.829 30.300 -0.001 0.000 0.861 131 R HN 0.522 nan 8.270 nan 0.000 0.440 132 A N 0.836 123.620 122.820 -0.060 0.000 1.898 132 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 132 A C 2.126 179.671 177.584 -0.066 0.000 1.181 132 A CA 1.199 53.206 52.037 -0.051 0.000 0.620 132 A CB -0.410 18.567 19.000 -0.039 0.000 0.819 132 A HN 0.189 nan 8.150 nan 0.000 0.442 133 I N -0.452 120.065 120.570 -0.089 0.000 2.252 133 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 133 I C 2.350 178.408 176.117 -0.098 0.000 1.102 133 I CA 0.952 62.190 61.300 -0.103 0.000 1.385 133 I CB -0.245 37.679 38.000 -0.126 0.000 1.064 133 I HN 0.280 nan 8.210 nan 0.000 0.414 134 L N 0.131 121.294 121.223 -0.100 0.000 2.046 134 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 134 L C 2.758 179.593 176.870 -0.058 0.000 1.077 134 L CA 1.273 56.065 54.840 -0.080 0.000 0.747 134 L CB -0.574 41.440 42.059 -0.075 0.000 0.896 134 L HN 0.206 nan 8.230 nan 0.000 0.432 135 R N 0.336 120.806 120.500 -0.051 0.000 2.083 135 R HA -0.198 4.142 4.340 -0.001 0.000 0.237 135 R C 2.275 178.551 176.300 -0.041 0.000 1.137 135 R CA 1.678 57.755 56.100 -0.038 0.000 0.951 135 R CB -0.242 30.039 30.300 -0.031 0.000 0.851 135 R HN 0.348 nan 8.270 nan 0.000 0.434 136 A N -0.005 122.785 122.820 -0.050 0.000 1.968 136 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 136 A C 2.147 179.697 177.584 -0.057 0.000 1.169 136 A CA 1.333 53.340 52.037 -0.051 0.000 0.638 136 A CB -0.370 18.597 19.000 -0.056 0.000 0.812 136 A HN 0.521 nan 8.150 nan 0.000 0.446 137 A N -1.658 121.121 122.820 -0.068 0.000 2.081 137 A HA 0.436 4.755 4.320 -0.001 0.000 0.214 137 A C 1.955 179.503 177.584 -0.060 0.000 1.158 137 A CA 1.392 53.385 52.037 -0.074 0.000 0.724 137 A CB -0.930 18.015 19.000 -0.092 0.000 0.826 137 A HN 1.849 nan 8.150 nan 0.000 0.463 138 G N -0.100 108.670 108.800 -0.051 0.000 2.574 138 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.301 138 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.301 138 G C 0.539 175.413 174.900 -0.042 0.000 1.166 138 G CA 0.549 45.624 45.100 -0.041 0.000 0.971 138 G HN 0.305 nan 8.290 nan 0.000 0.542 139 D N 2.122 122.498 120.400 -0.040 0.000 2.360 139 D HA 0.423 5.063 4.640 -0.001 0.000 0.210 139 D C 1.519 177.791 176.300 -0.047 0.000 1.047 139 D CA 0.853 54.829 54.000 -0.040 0.000 0.854 139 D CB 0.069 40.849 40.800 -0.034 0.000 0.936 139 D HN 0.784 nan 8.370 nan 0.000 0.514 140 A N 2.129 124.917 122.820 -0.054 0.000 2.462 140 A HA 0.346 4.665 4.320 -0.001 0.000 0.243 140 A C -2.206 175.335 177.584 -0.072 0.000 1.076 140 A CA -0.784 51.215 52.037 -0.063 0.000 0.773 140 A CB 0.006 18.966 19.000 -0.067 0.000 1.010 140 A HN -0.088 nan 8.150 nan 0.000 0.493 141 P HA 0.309 nan 4.420 nan 0.000 0.271 141 P C -0.783 176.457 177.300 -0.100 0.000 1.218 141 P CA -0.158 62.892 63.100 -0.084 0.000 0.780 141 P CB 0.751 32.399 31.700 -0.087 0.000 0.901 142 V N 3.547 123.400 119.914 -0.102 0.000 2.513 142 V HA 0.292 4.412 4.120 -0.001 0.000 0.299 142 V C -0.146 175.880 176.094 -0.114 0.000 1.035 142 V CA -0.601 61.625 62.300 -0.123 0.000 0.889 142 V CB 2.214 33.960 31.823 -0.128 0.000 0.988 142 V HN 0.194 nan 8.190 nan 0.000 0.440 143 V N 6.520 126.353 119.914 -0.134 0.000 2.357 143 V HA 0.424 4.543 4.120 -0.001 0.000 0.284 143 V C -0.036 175.970 176.094 -0.146 0.000 1.018 143 V CA -0.495 61.750 62.300 -0.092 0.000 0.841 143 V CB 1.461 33.258 31.823 -0.043 0.000 0.991 143 V HN 0.615 nan 8.190 nan 0.000 0.437 144 L N 5.790 126.945 121.223 -0.114 0.000 2.397 144 L HA 0.559 4.898 4.340 -0.001 0.000 0.271 144 L C -0.327 176.459 176.870 -0.140 0.000 1.148 144 L CA -0.133 54.616 54.840 -0.151 0.000 0.825 144 L CB 1.000 42.993 42.059 -0.110 0.000 1.117 144 L HN 0.490 nan 8.230 nan 0.000 0.456 145 L N 1.975 123.087 121.223 -0.184 0.000 2.436 145 L HA 0.881 5.221 4.340 -0.001 0.000 0.268 145 L C -0.503 176.355 176.870 -0.021 0.000 0.974 145 L CA -0.061 54.711 54.840 -0.113 0.000 0.826 145 L CB 1.984 43.968 42.059 -0.126 0.000 1.291 145 L HN 0.667 nan 8.230 nan 0.000 0.406 146 G N 1.673 110.522 108.800 0.082 0.000 2.718 146 G HA2 0.331 4.290 3.960 -0.001 0.000 0.295 146 G HA3 0.331 4.290 3.960 -0.001 0.000 0.295 146 G C -2.357 172.690 174.900 0.245 0.000 1.421 146 G CA -0.428 44.796 45.100 0.206 0.000 0.902 146 G HN 0.747 nan 8.290 nan 0.000 0.501 147 H N 1.052 120.224 119.070 0.170 0.000 2.529 147 H HA 0.581 5.136 4.556 -0.001 0.000 0.348 147 H C 0.689 176.075 175.328 0.096 0.000 1.079 147 H CA 0.369 56.480 56.048 0.105 0.000 1.198 147 H CB 1.881 31.696 29.762 0.089 0.000 1.521 147 H HN 0.871 nan 8.280 nan 0.000 0.514 148 S N 2.752 118.311 115.700 -0.234 0.000 4.114 148 S HA -0.327 4.143 4.470 -0.001 0.000 0.618 148 S C 1.898 176.541 174.600 0.071 0.000 1.937 148 S CA 1.788 59.943 58.200 -0.075 0.000 4.228 148 S CB -1.662 61.388 63.200 -0.250 0.000 0.216 148 S HN 1.077 nan 8.310 nan 0.000 0.528 149 G N 0.886 109.737 108.800 0.087 0.000 2.505 149 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.220 149 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.220 149 G C 1.612 176.566 174.900 0.090 0.000 1.145 149 G CA 1.418 46.585 45.100 0.113 0.000 0.761 149 G HN 1.469 nan 8.290 nan 0.000 0.571 150 G N 0.767 109.605 108.800 0.063 0.000 2.443 150 G HA2 0.110 4.069 3.960 -0.001 0.000 0.219 150 G HA3 0.110 4.069 3.960 -0.001 0.000 0.219 150 G C 1.983 176.938 174.900 0.091 0.000 1.131 150 G CA 1.387 46.536 45.100 0.082 0.000 0.775 150 G HN 0.665 nan 8.290 nan 0.000 0.547 151 A N 0.876 123.744 122.820 0.080 0.000 1.873 151 A HA 0.087 4.407 4.320 -0.001 0.000 0.215 151 A C 2.410 179.996 177.584 0.004 0.000 1.186 151 A CA 1.218 53.264 52.037 0.015 0.000 0.616 151 A CB -0.409 18.586 19.000 -0.008 0.000 0.823 151 A HN 0.344 nan 8.150 nan 0.000 0.442 152 L N -0.700 120.583 121.223 0.100 0.000 2.042 152 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 152 L C 2.551 179.538 176.870 0.195 0.000 1.076 152 L CA 1.178 56.134 54.840 0.193 0.000 0.749 152 L CB -0.714 41.490 42.059 0.241 0.000 0.893 152 L HN 0.348 nan 8.230 nan 0.000 0.432 153 L N -0.295 121.017 121.223 0.148 0.000 2.141 153 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 153 L C 2.900 179.827 176.870 0.096 0.000 1.094 153 L CA 0.968 55.888 54.840 0.134 0.000 0.763 153 L CB -0.645 41.466 42.059 0.086 0.000 0.908 153 L HN 0.247 nan 8.230 nan 0.000 0.437 154 A N -0.833 122.023 122.820 0.060 0.000 1.877 154 A HA -0.280 4.040 4.320 -0.001 0.000 0.216 154 A C 2.305 179.900 177.584 0.018 0.000 1.186 154 A CA 1.695 53.738 52.037 0.011 0.000 0.620 154 A CB -0.894 18.089 19.000 -0.029 0.000 0.822 154 A HN 0.497 nan 8.150 nan 0.000 0.443 155 H N -0.130 118.921 119.070 -0.032 0.000 2.321 155 H HA -0.110 4.446 4.556 -0.001 0.000 0.300 155 H C 1.766 177.186 175.328 0.152 0.000 1.087 155 H CA 1.848 57.921 56.048 0.041 0.000 1.319 155 H CB 0.015 29.815 29.762 0.064 0.000 1.379 155 H HN 0.401 nan 8.280 nan 0.000 0.501 156 E N 0.849 121.150 120.200 0.168 0.000 2.077 156 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 156 E C 2.511 179.167 176.600 0.092 0.000 0.989 156 E CA 0.531 57.025 56.400 0.156 0.000 0.800 156 E CB -0.630 29.194 29.700 0.207 0.000 0.746 156 E HN 0.374 nan 8.360 nan 0.000 0.452 157 L N 0.917 122.173 121.223 0.056 0.000 2.046 157 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 157 L C 2.172 179.029 176.870 -0.022 0.000 1.077 157 L CA 2.058 56.910 54.840 0.021 0.000 0.747 157 L CB -0.848 41.212 42.059 0.002 0.000 0.896 157 L HN 0.056 nan 8.230 nan 0.000 0.432 158 A N -0.906 121.878 122.820 -0.059 0.000 1.883 158 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 158 A C 2.295 179.838 177.584 -0.068 0.000 1.186 158 A CA 1.982 53.971 52.037 -0.079 0.000 0.624 158 A CB -1.243 17.701 19.000 -0.093 0.000 0.822 158 A HN 0.549 nan 8.150 nan 0.000 0.444 159 F N 0.463 120.279 119.950 -0.224 0.000 2.134 159 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 159 F C 2.290 178.068 175.800 -0.036 0.000 1.097 159 F CA 2.062 59.981 58.000 -0.134 0.000 1.264 159 F CB -0.176 38.734 39.000 -0.149 0.000 1.001 159 F HN 0.184 nan 8.300 nan 0.000 0.479 160 R N 0.735 121.227 120.500 -0.015 0.000 2.081 160 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 160 R C 2.195 178.496 176.300 0.001 0.000 1.131 160 R CA 1.772 57.859 56.100 -0.021 0.000 0.960 160 R CB -1.012 29.345 30.300 0.096 0.000 0.856 160 R HN 0.462 nan 8.270 nan 0.000 0.436 161 L N 0.141 121.352 121.223 -0.021 0.000 2.012 161 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 161 L C 2.551 179.398 176.870 -0.038 0.000 1.073 161 L CA 2.066 56.901 54.840 -0.009 0.000 0.748 161 L CB -0.542 41.467 42.059 -0.084 0.000 0.891 161 L HN 0.413 nan 8.230 nan 0.000 0.431 162 E N 0.059 120.170 120.200 -0.150 0.000 2.051 162 E HA -0.294 4.056 4.350 -0.001 0.000 0.192 162 E C 2.276 178.730 176.600 -0.244 0.000 0.991 162 E CA 1.399 57.686 56.400 -0.189 0.000 0.799 162 E CB 0.102 29.671 29.700 -0.218 0.000 0.748 162 E HN 0.146 nan 8.360 nan 0.000 0.449 163 R N -0.392 119.862 120.500 -0.410 0.000 2.140 163 R HA 0.170 4.510 4.340 -0.001 0.000 0.213 163 R C 1.469 177.634 176.300 -0.226 0.000 1.059 163 R CA 1.269 57.139 56.100 -0.384 0.000 1.000 163 R CB 0.025 29.921 30.300 -0.673 0.000 0.910 163 R HN 0.176 nan 8.270 nan 0.000 0.455 164 A N -1.478 121.225 122.820 -0.196 0.000 2.343 164 A HA 0.200 4.519 4.320 -0.001 0.000 0.223 164 A C 0.543 177.826 177.584 -0.501 0.000 1.214 164 A CA 0.108 51.972 52.037 -0.289 0.000 0.900 164 A CB 0.007 18.833 19.000 -0.290 0.000 0.942 164 A HN 0.391 nan 8.150 nan 0.000 0.507 165 H N -1.271 117.743 119.070 -0.093 0.000 3.230 165 H HA 0.208 4.763 4.556 -0.001 0.000 0.259 165 H C 1.302 176.587 175.328 -0.071 0.000 1.195 165 H CA 0.204 56.209 56.048 -0.071 0.000 1.112 165 H CB 0.439 30.163 29.762 -0.064 0.000 1.638 165 H HN 0.532 nan 8.280 nan 0.000 0.624 166 G N 2.020 110.813 108.800 -0.011 0.000 2.379 166 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.297 166 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.297 166 G C 0.416 175.306 174.900 -0.017 0.000 1.004 166 G CA 0.619 45.702 45.100 -0.029 0.000 0.921 166 G HN 0.596 nan 8.290 nan 0.000 0.511 167 A N 0.056 122.868 122.820 -0.013 0.000 3.365 167 A HA 0.693 5.012 4.320 -0.001 0.000 0.258 167 A C -1.879 175.677 177.584 -0.045 0.000 0.964 167 A CA -0.762 51.260 52.037 -0.025 0.000 0.988 167 A CB 1.230 20.220 19.000 -0.017 0.000 1.193 167 A HN 0.250 nan 8.150 nan 0.000 0.508 168 P HA 0.230 nan 4.420 nan 0.000 0.264 168 P C -2.561 174.712 177.300 -0.045 0.000 1.193 168 P CA -0.375 62.696 63.100 -0.049 0.000 0.763 168 P CB -0.009 31.670 31.700 -0.034 0.000 0.810 169 P HA 0.023 nan 4.420 nan 0.000 0.270 169 P C 0.767 178.044 177.300 -0.038 0.000 1.227 169 P CA -0.017 63.053 63.100 -0.049 0.000 0.788 169 P CB 0.285 31.958 31.700 -0.045 0.000 0.926 170 A N 0.749 123.536 122.820 -0.055 0.000 2.167 170 A HA 0.409 4.729 4.320 -0.001 0.000 0.214 170 A C 0.988 178.539 177.584 -0.055 0.000 1.151 170 A CA 1.463 53.456 52.037 -0.073 0.000 0.735 170 A CB -0.825 18.108 19.000 -0.113 0.000 0.802 170 A HN 0.697 nan 8.150 nan 0.000 0.467 171 G N -1.580 107.234 108.800 0.023 0.000 2.489 171 G HA2 0.494 4.453 3.960 -0.001 0.000 0.291 171 G HA3 0.494 4.453 3.960 -0.001 0.000 0.291 171 G C -1.535 173.473 174.900 0.181 0.000 1.487 171 G CA -0.659 44.562 45.100 0.203 0.000 0.795 171 G HN 0.250 nan 8.290 nan 0.000 0.513 172 I N 0.079 120.766 120.570 0.195 0.000 2.569 172 I HA 0.485 4.654 4.170 -0.001 0.000 0.290 172 I C -0.568 175.448 176.117 -0.170 0.000 1.088 172 I CA -1.184 60.109 61.300 -0.012 0.000 1.047 172 I CB 2.485 40.447 38.000 -0.064 0.000 1.237 172 I HN 0.240 nan 8.210 nan 0.000 0.421 173 V N 6.910 126.719 119.914 -0.175 0.000 2.357 173 V HA 0.424 4.543 4.120 -0.001 0.000 0.284 173 V C -0.143 175.829 176.094 -0.203 0.000 1.018 173 V CA -0.435 61.712 62.300 -0.256 0.000 0.841 173 V CB 1.579 33.330 31.823 -0.122 0.000 0.991 173 V HN 0.461 nan 8.190 nan 0.000 0.437 174 L N 5.994 127.052 121.223 -0.276 0.000 2.295 174 L HA 0.515 4.855 4.340 -0.001 0.000 0.281 174 L C -0.495 176.305 176.870 -0.117 0.000 1.018 174 L CA -0.642 54.052 54.840 -0.243 0.000 0.841 174 L CB 1.649 43.413 42.059 -0.491 0.000 1.218 174 L HN 0.354 nan 8.230 nan 0.000 0.424 175 V N 2.263 122.189 119.914 0.019 0.000 2.368 175 V HA 0.122 4.241 4.120 -0.001 0.000 0.266 175 V C 0.103 176.319 176.094 0.202 0.000 1.045 175 V CA -0.235 62.133 62.300 0.113 0.000 0.899 175 V CB 0.849 32.781 31.823 0.183 0.000 1.006 175 V HN 0.801 nan 8.190 nan 0.000 0.470 176 D N 3.674 124.161 120.400 0.145 0.000 2.697 176 D HA -0.117 4.523 4.640 -0.001 0.000 0.238 176 D C -2.243 174.152 176.300 0.158 0.000 1.152 176 D CA 0.453 54.567 54.000 0.190 0.000 0.666 176 D CB -0.110 40.926 40.800 0.394 0.000 1.037 176 D HN 0.495 nan 8.370 nan 0.000 0.423 177 P HA 0.130 nan 4.420 nan 0.000 0.279 177 P C -0.778 176.513 177.300 -0.015 0.000 1.239 177 P CA -0.110 63.054 63.100 0.108 0.000 0.789 177 P CB 0.418 32.193 31.700 0.125 0.000 0.933 178 Y N 3.561 123.991 120.300 0.217 0.000 2.686 178 Y HA 0.294 4.843 4.550 -0.001 0.000 0.331 178 Y C -1.777 174.235 175.900 0.186 0.000 0.996 178 Y CA -2.156 56.052 58.100 0.181 0.000 1.293 178 Y CB 1.295 39.776 38.460 0.034 0.000 1.092 178 Y HN 0.311 nan 8.280 nan 0.000 0.524 179 P HA 0.202 nan 4.420 nan 0.000 0.276 179 P C -2.321 175.064 177.300 0.142 0.000 1.261 179 P CA -1.861 61.362 63.100 0.205 0.000 0.800 179 P CB 1.342 33.068 31.700 0.042 0.000 1.066 180 P HA -0.134 nan 4.420 nan 0.000 0.220 180 P C 1.480 178.809 177.300 0.047 0.000 1.144 180 P CA 1.961 65.099 63.100 0.063 0.000 0.800 180 P CB -0.480 31.243 31.700 0.039 0.000 0.772 181 G N -2.611 106.208 108.800 0.032 0.000 2.744 181 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.211 181 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.211 181 G C 0.283 175.237 174.900 0.090 0.000 1.143 181 G CA 0.383 45.496 45.100 0.023 0.000 0.788 181 G HN 0.339 nan 8.290 nan 0.000 0.534 182 H N -0.681 118.395 119.070 0.010 0.000 2.514 182 H HA 0.419 4.974 4.556 -0.001 0.000 0.226 182 H C 0.603 176.021 175.328 0.149 0.000 1.421 182 H CA -0.531 55.540 56.048 0.037 0.000 1.394 182 H CB 0.084 29.836 29.762 -0.016 0.000 1.701 182 H HN 0.152 nan 8.280 nan 0.000 0.515 183 Q N 0.724 120.499 119.800 -0.041 0.000 2.159 183 Q HA 0.078 4.418 4.340 -0.001 0.000 0.217 183 Q C 1.398 177.305 176.000 -0.155 0.000 0.818 183 Q CA -0.051 55.700 55.803 -0.086 0.000 1.008 183 Q CB 0.939 29.681 28.738 0.008 0.000 1.148 183 Q HN 0.625 nan 8.270 nan 0.000 0.491 184 E N 1.425 121.540 120.200 -0.142 0.000 2.070 184 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 184 E C -0.959 175.566 176.600 -0.124 0.000 1.004 184 E CA 1.462 57.831 56.400 -0.052 0.000 0.805 184 E CB -0.177 29.585 29.700 0.103 0.000 0.744 184 E HN 0.247 nan 8.360 nan 0.000 0.451 185 P HA -0.166 nan 4.420 nan 0.000 0.216 185 P C 1.045 177.868 177.300 -0.796 0.000 1.150 185 P CA 1.016 63.559 63.100 -0.928 0.000 0.837 185 P CB 0.020 30.954 31.700 -1.276 0.000 0.786 186 I N -0.083 120.134 120.570 -0.588 0.000 2.226 186 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 186 I C 2.047 178.081 176.117 -0.138 0.000 1.100 186 I CA 1.561 62.651 61.300 -0.350 0.000 1.374 186 I CB -1.639 36.215 38.000 -0.244 0.000 1.057 186 I HN 0.120 nan 8.210 nan 0.000 0.413 187 E N 0.398 120.532 120.200 -0.109 0.000 2.047 187 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 187 E C 2.345 178.938 176.600 -0.012 0.000 0.987 187 E CA 1.050 57.438 56.400 -0.019 0.000 0.799 187 E CB -0.112 29.581 29.700 -0.012 0.000 0.752 187 E HN 0.217 nan 8.360 nan 0.000 0.449 188 V N 0.365 120.234 119.914 -0.075 0.000 2.626 188 V HA -0.168 3.951 4.120 -0.001 0.000 0.252 188 V C 0.940 177.115 176.094 0.134 0.000 1.067 188 V CA 1.055 63.339 62.300 -0.027 0.000 1.081 188 V CB -0.264 31.522 31.823 -0.062 0.000 0.686 188 V HN 0.424 nan 8.190 nan 0.000 0.468 189 W N -0.055 121.239 121.300 -0.011 0.000 3.194 189 W HA 0.312 4.972 4.660 -0.001 0.000 0.408 189 W C 2.206 178.660 176.519 -0.108 0.000 1.072 189 W CA -0.073 57.233 57.345 -0.065 0.000 1.953 189 W CB -1.121 28.261 29.460 -0.130 0.000 1.091 189 W HN 0.423 nan 8.180 nan 0.000 0.699 190 S N -0.045 115.707 115.700 0.087 0.000 2.382 190 S HA -0.213 4.257 4.470 -0.001 0.000 0.228 190 S C 1.964 176.477 174.600 -0.146 0.000 1.027 190 S CA 0.935 59.101 58.200 -0.057 0.000 0.991 190 S CB -0.268 62.989 63.200 0.095 0.000 0.823 190 S HN 0.277 nan 8.310 nan 0.000 0.469 191 R N 1.082 121.580 120.500 -0.003 0.000 2.080 191 R HA -0.142 4.197 4.340 -0.001 0.000 0.236 191 R C 2.590 178.870 176.300 -0.034 0.000 1.137 191 R CA 2.069 58.162 56.100 -0.011 0.000 0.943 191 R CB -0.419 29.895 30.300 0.023 0.000 0.846 191 R HN 0.481 nan 8.270 nan 0.000 0.431 192 Q N 0.238 120.043 119.800 0.008 0.000 2.124 192 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 192 Q C 2.110 178.175 176.000 0.108 0.000 0.977 192 Q CA 1.373 57.194 55.803 0.031 0.000 0.850 192 Q CB -0.110 28.624 28.738 -0.007 0.000 0.901 192 Q HN 0.359 nan 8.270 nan 0.000 0.429 193 L N -0.753 120.494 121.223 0.040 0.000 2.027 193 L HA -0.086 4.253 4.340 -0.001 0.000 0.206 193 L C 2.332 179.197 176.870 -0.008 0.000 1.074 193 L CA 1.219 56.120 54.840 0.100 0.000 0.745 193 L CB -0.896 41.092 42.059 -0.118 0.000 0.898 193 L HN 0.372 nan 8.230 nan 0.000 0.433 194 G N -0.507 108.102 108.800 -0.318 0.000 2.418 194 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 194 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 194 G C 1.446 176.417 174.900 0.117 0.000 1.158 194 G CA 0.626 45.710 45.100 -0.027 0.000 0.771 194 G HN 0.389 nan 8.290 nan 0.000 0.545 195 E N 0.068 120.293 120.200 0.041 0.000 2.077 195 E HA -0.045 4.305 4.350 -0.001 0.000 0.193 195 E C 2.770 179.371 176.600 0.002 0.000 0.989 195 E CA 0.556 56.984 56.400 0.046 0.000 0.800 195 E CB -0.337 29.352 29.700 -0.019 0.000 0.746 195 E HN 0.386 nan 8.360 nan 0.000 0.452 196 G N 1.116 109.858 108.800 -0.096 0.000 2.475 196 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.220 196 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.220 196 G C 1.504 176.189 174.900 -0.358 0.000 1.125 196 G CA 0.517 45.327 45.100 -0.484 0.000 0.755 196 G HN 0.093 nan 8.290 nan 0.000 0.565 197 L N -0.721 120.461 121.223 -0.069 0.000 2.072 197 L HA 0.248 4.587 4.340 -0.001 0.000 0.205 197 L C 2.545 179.351 176.870 -0.107 0.000 1.079 197 L CA 1.245 56.077 54.840 -0.014 0.000 0.752 197 L CB -0.468 41.698 42.059 0.179 0.000 0.906 197 L HN 0.240 nan 8.230 nan 0.000 0.436 198 F N -0.924 119.025 119.950 -0.001 0.000 2.146 198 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 198 F C 2.456 178.220 175.800 -0.059 0.000 1.096 198 F CA 1.098 59.085 58.000 -0.022 0.000 1.275 198 F CB -0.827 38.134 39.000 -0.065 0.000 1.008 198 F HN 0.097 nan 8.300 nan 0.000 0.480 199 A N 0.043 122.899 122.820 0.060 0.000 1.940 199 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 199 A C 2.336 179.877 177.584 -0.072 0.000 1.176 199 A CA 1.785 53.801 52.037 -0.035 0.000 0.631 199 A CB -1.499 17.434 19.000 -0.111 0.000 0.814 199 A HN 0.385 nan 8.150 nan 0.000 0.446 200 G N -0.608 108.126 108.800 -0.111 0.000 3.233 200 G HA2 0.243 4.202 3.960 -0.001 0.000 0.227 200 G HA3 0.243 4.202 3.960 -0.001 0.000 0.227 200 G C 0.186 175.039 174.900 -0.080 0.000 1.175 200 G CA -0.308 44.726 45.100 -0.110 0.000 0.781 200 G HN 0.594 nan 8.290 nan 0.000 0.542 201 E N 0.171 120.339 120.200 -0.053 0.000 2.324 201 E HA 0.209 4.558 4.350 -0.001 0.000 0.271 201 E C 0.787 177.356 176.600 -0.051 0.000 1.028 201 E CA -0.264 56.111 56.400 -0.043 0.000 0.890 201 E CB 1.212 30.914 29.700 0.003 0.000 1.004 201 E HN 0.166 nan 8.360 nan 0.000 0.431 202 L N 2.637 123.812 121.223 -0.080 0.000 2.416 202 L HA 0.093 4.433 4.340 -0.001 0.000 0.216 202 L C 0.774 177.613 176.870 -0.052 0.000 1.098 202 L CA 0.504 55.285 54.840 -0.098 0.000 0.840 202 L CB -0.079 41.860 42.059 -0.200 0.000 0.981 202 L HN 0.587 nan 8.230 nan 0.000 0.462 203 E N -1.133 119.049 120.200 -0.030 0.000 2.430 203 E HA 0.401 4.750 4.350 -0.001 0.000 0.279 203 E C -2.830 173.784 176.600 0.022 0.000 1.003 203 E CA -2.375 54.026 56.400 0.002 0.000 0.801 203 E CB 1.115 30.817 29.700 0.003 0.000 1.313 203 E HN -0.281 nan 8.360 nan 0.000 0.459 204 P HA 0.053 nan 4.420 nan 0.000 0.266 204 P C -0.500 176.837 177.300 0.062 0.000 1.215 204 P CA 0.332 63.477 63.100 0.076 0.000 0.763 204 P CB 0.287 32.042 31.700 0.091 0.000 0.806 205 M N 2.031 121.659 119.600 0.047 0.000 2.338 205 M HA 0.001 4.480 4.480 -0.001 0.000 0.360 205 M C 0.994 177.337 176.300 0.072 0.000 1.547 205 M CA 0.540 55.862 55.300 0.037 0.000 1.001 205 M CB -0.224 32.373 32.600 -0.006 0.000 2.008 205 M HN 0.386 nan 8.290 nan 0.000 0.464 206 S N 1.675 117.410 115.700 0.059 0.000 2.585 206 S HA 0.099 4.568 4.470 -0.001 0.000 0.273 206 S C 0.521 175.155 174.600 0.056 0.000 1.339 206 S CA -0.761 57.478 58.200 0.064 0.000 1.028 206 S CB 0.965 64.193 63.200 0.047 0.000 0.906 206 S HN 0.664 nan 8.310 nan 0.000 0.528 207 D N 2.002 122.457 120.400 0.091 0.000 2.123 207 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 207 D C 2.224 178.468 176.300 -0.094 0.000 0.992 207 D CA 1.913 55.961 54.000 0.081 0.000 0.833 207 D CB -0.882 40.064 40.800 0.245 0.000 0.954 207 D HN 0.733 nan 8.370 nan 0.000 0.455 208 A N 0.770 123.554 122.820 -0.059 0.000 1.908 208 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 208 A C 2.178 179.653 177.584 -0.181 0.000 1.181 208 A CA 1.419 53.389 52.037 -0.113 0.000 0.627 208 A CB -0.425 18.544 19.000 -0.053 0.000 0.818 208 A HN 0.132 nan 8.150 nan 0.000 0.445 209 R N -0.785 119.636 120.500 -0.131 0.000 2.115 209 R HA 0.071 4.410 4.340 -0.001 0.000 0.226 209 R C 1.999 178.185 176.300 -0.189 0.000 1.100 209 R CA 1.090 57.089 56.100 -0.168 0.000 0.980 209 R CB -0.398 29.914 30.300 0.020 0.000 0.875 209 R HN 0.501 nan 8.270 nan 0.000 0.445 210 L N 0.473 121.595 121.223 -0.168 0.000 2.093 210 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 210 L C 2.236 178.907 176.870 -0.331 0.000 1.085 210 L CA 1.127 55.831 54.840 -0.226 0.000 0.755 210 L CB -0.324 41.633 42.059 -0.170 0.000 0.904 210 L HN 0.191 nan 8.230 nan 0.000 0.435 211 L N -0.600 120.382 121.223 -0.401 0.000 2.056 211 L HA -0.185 4.154 4.340 -0.001 0.000 0.207 211 L C 2.901 179.556 176.870 -0.357 0.000 1.078 211 L CA 1.094 55.670 54.840 -0.439 0.000 0.749 211 L CB -0.743 41.047 42.059 -0.449 0.000 0.901 211 L HN 0.232 nan 8.230 nan 0.000 0.433 212 A N -0.070 122.529 122.820 -0.369 0.000 1.892 212 A HA -0.326 3.994 4.320 -0.001 0.000 0.218 212 A C 2.362 179.857 177.584 -0.148 0.000 1.188 212 A CA 2.349 54.146 52.037 -0.399 0.000 0.631 212 A CB -0.658 17.768 19.000 -0.956 0.000 0.822 212 A HN 0.455 nan 8.150 nan 0.000 0.447 213 M N -0.375 119.162 119.600 -0.106 0.000 2.108 213 M HA -0.124 4.356 4.480 -0.001 0.000 0.261 213 M C 2.068 178.349 176.300 -0.032 0.000 1.066 213 M CA 2.072 57.423 55.300 0.084 0.000 1.107 213 M CB -0.493 32.135 32.600 0.047 0.000 1.356 213 M HN 0.411 nan 8.290 nan 0.000 0.406 214 G N -0.013 108.672 108.800 -0.192 0.000 2.418 214 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 214 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 214 G C 1.548 176.276 174.900 -0.287 0.000 1.158 214 G CA 1.053 46.004 45.100 -0.249 0.000 0.771 214 G HN 0.511 nan 8.290 nan 0.000 0.545 215 R N -0.873 119.396 120.500 -0.385 0.000 2.073 215 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 215 R C 2.324 178.051 176.300 -0.955 0.000 1.134 215 R CA 1.412 57.104 56.100 -0.680 0.000 0.952 215 R CB -0.465 29.403 30.300 -0.719 0.000 0.850 215 R HN 0.477 nan 8.270 nan 0.000 0.433 216 Y N -0.054 119.969 120.300 -0.462 0.000 2.181 216 Y HA -0.146 4.403 4.550 -0.001 0.000 0.288 216 Y C 2.438 178.310 175.900 -0.048 0.000 1.146 216 Y CA 1.221 59.222 58.100 -0.165 0.000 1.164 216 Y CB -0.273 38.257 38.460 0.116 0.000 0.982 216 Y HN 0.262 nan 8.280 nan 0.000 0.515 217 A N 0.167 123.034 122.820 0.078 0.000 1.908 217 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 217 A C 2.134 179.738 177.584 0.033 0.000 1.181 217 A CA 2.067 54.146 52.037 0.072 0.000 0.627 217 A CB -0.617 18.401 19.000 0.030 0.000 0.818 217 A HN 0.356 nan 8.150 nan 0.000 0.445 218 R N -0.888 119.563 120.500 -0.082 0.000 2.081 218 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 218 R C 1.644 177.992 176.300 0.081 0.000 1.131 218 R CA 1.636 57.700 56.100 -0.059 0.000 0.960 218 R CB -0.944 29.256 30.300 -0.167 0.000 0.856 218 R HN 0.405 nan 8.270 nan 0.000 0.436 219 F N 0.603 120.550 119.950 -0.005 0.000 2.091 219 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 219 F C 1.962 177.802 175.800 0.066 0.000 1.103 219 F CA 1.116 59.124 58.000 0.013 0.000 1.228 219 F CB -0.811 38.201 39.000 0.019 0.000 0.984 219 F HN 0.035 nan 8.300 nan 0.000 0.477 220 L N -1.109 120.300 121.223 0.310 0.000 2.554 220 L HA 0.027 4.367 4.340 -0.001 0.000 0.226 220 L C 2.328 179.297 176.870 0.166 0.000 1.137 220 L CA 0.579 55.562 54.840 0.238 0.000 0.863 220 L CB -0.654 41.553 42.059 0.247 0.000 0.985 220 L HN 0.081 nan 8.230 nan 0.000 0.451 221 A N 0.083 122.984 122.820 0.135 0.000 1.975 221 A HA 0.201 4.521 4.320 -0.001 0.000 0.215 221 A C 1.537 179.169 177.584 0.079 0.000 1.170 221 A CA 0.711 52.803 52.037 0.093 0.000 0.656 221 A CB -0.619 18.421 19.000 0.067 0.000 0.821 221 A HN 0.327 nan 8.150 nan 0.000 0.449 222 G N 0.381 109.236 108.800 0.092 0.000 2.684 222 G HA2 0.422 4.381 3.960 -0.001 0.000 0.255 222 G HA3 0.422 4.381 3.960 -0.001 0.000 0.255 222 G C -2.304 172.626 174.900 0.049 0.000 1.219 222 G CA -0.887 44.254 45.100 0.067 0.000 0.901 222 G HN 0.222 nan 8.290 nan 0.000 0.548 223 P HA 0.113 nan 4.420 nan 0.000 0.260 223 P C -0.647 176.657 177.300 0.007 0.000 1.207 223 P CA 0.270 63.376 63.100 0.010 0.000 0.780 223 P CB 0.384 32.085 31.700 0.001 0.000 0.789 224 R N 5.284 125.785 120.500 0.002 0.000 2.402 224 R HA 0.229 4.568 4.340 -0.001 0.000 0.290 224 R C -1.379 174.879 176.300 -0.071 0.000 1.321 224 R CA -1.423 54.671 56.100 -0.009 0.000 1.283 224 R CB 0.823 31.151 30.300 0.046 0.000 1.111 224 R HN 0.417 nan 8.270 nan 0.000 0.578 225 P HA -0.069 nan 4.420 nan 0.000 0.217 225 P C 0.716 177.854 177.300 -0.269 0.000 1.151 225 P CA 0.617 63.634 63.100 -0.138 0.000 0.828 225 P CB 0.300 31.946 31.700 -0.089 0.000 0.788 226 G N 0.805 109.257 108.800 -0.580 0.000 2.442 226 G HA2 0.260 4.220 3.960 -0.001 0.000 0.249 226 G HA3 0.260 4.220 3.960 -0.001 0.000 0.249 226 G C -0.481 173.936 174.900 -0.805 0.000 1.263 226 G CA -0.459 43.877 45.100 -1.273 0.000 0.846 226 G HN 0.240 nan 8.290 nan 0.000 0.555 227 R N 1.547 121.855 120.500 -0.319 0.000 2.387 227 R HA 0.432 4.772 4.340 -0.001 0.000 0.314 227 R C 0.165 176.711 176.300 0.411 0.000 0.958 227 R CA -0.493 55.713 56.100 0.176 0.000 0.846 227 R CB 1.181 31.555 30.300 0.124 0.000 1.147 227 R HN 0.526 nan 8.270 nan 0.000 0.447 228 S N 1.695 117.713 115.700 0.531 0.000 2.549 228 S HA -0.036 4.434 4.470 -0.001 0.000 0.283 228 S C 1.293 176.068 174.600 0.291 0.000 1.320 228 S CA 0.084 58.500 58.200 0.359 0.000 1.058 228 S CB 0.818 64.090 63.200 0.121 0.000 0.882 228 S HN 0.759 nan 8.310 nan 0.000 0.498 229 S N 3.982 119.805 115.700 0.205 0.000 2.515 229 S HA 0.188 4.657 4.470 -0.001 0.000 0.231 229 S C 0.787 175.468 174.600 0.135 0.000 0.987 229 S CA 0.158 58.449 58.200 0.153 0.000 0.936 229 S CB -0.467 62.796 63.200 0.105 0.000 0.766 229 S HN 0.978 nan 8.310 nan 0.000 0.528 230 A N 3.537 126.436 122.820 0.131 0.000 2.407 230 A HA 0.541 4.861 4.320 -0.001 0.000 0.248 230 A C -1.947 175.736 177.584 0.165 0.000 1.082 230 A CA -1.457 50.648 52.037 0.114 0.000 0.785 230 A CB -0.190 18.860 19.000 0.083 0.000 1.020 230 A HN 0.408 nan 8.150 nan 0.000 0.489 231 P HA 0.334 nan 4.420 nan 0.000 0.274 231 P C -0.879 176.610 177.300 0.315 0.000 1.231 231 P CA -0.127 63.129 63.100 0.260 0.000 0.790 231 P CB 1.011 32.820 31.700 0.183 0.000 0.951 232 V N 3.560 123.611 119.914 0.227 0.000 2.448 232 V HA 0.241 4.361 4.120 -0.001 0.000 0.295 232 V C 0.126 176.025 176.094 -0.325 0.000 1.025 232 V CA -0.794 61.463 62.300 -0.072 0.000 0.859 232 V CB 1.569 33.325 31.823 -0.111 0.000 0.988 232 V HN 0.414 nan 8.190 nan 0.000 0.431 233 L N 6.270 126.964 121.223 -0.883 0.000 2.264 233 L HA 0.620 4.959 4.340 -0.001 0.000 0.289 233 L C -0.717 175.828 176.870 -0.542 0.000 1.044 233 L CA -0.213 54.019 54.840 -1.013 0.000 0.807 233 L CB 1.261 42.319 42.059 -1.668 0.000 1.192 233 L HN 0.636 nan 8.230 nan 0.000 0.425 234 L N 7.017 128.031 121.223 -0.349 0.000 2.262 234 L HA 0.562 4.902 4.340 -0.001 0.000 0.288 234 L C -1.047 175.721 176.870 -0.169 0.000 1.035 234 L CA -0.094 54.611 54.840 -0.226 0.000 0.820 234 L CB 1.280 43.254 42.059 -0.142 0.000 1.204 234 L HN 0.406 nan 8.230 nan 0.000 0.424 235 V N 6.255 126.091 119.914 -0.130 0.000 2.398 235 V HA 0.580 4.699 4.120 -0.001 0.000 0.286 235 V C 0.140 176.223 176.094 -0.018 0.000 1.026 235 V CA -0.586 61.674 62.300 -0.067 0.000 0.868 235 V CB 1.298 33.098 31.823 -0.038 0.000 0.982 235 V HN 0.697 nan 8.190 nan 0.000 0.443 236 R N 3.025 123.520 120.500 -0.009 0.000 2.494 236 R HA 0.738 5.077 4.340 -0.001 0.000 0.305 236 R C -0.104 176.241 176.300 0.075 0.000 0.959 236 R CA -0.590 55.522 56.100 0.021 0.000 0.864 236 R CB 2.093 32.366 30.300 -0.046 0.000 1.159 236 R HN 0.814 nan 8.270 nan 0.000 0.446 237 A N 1.514 124.437 122.820 0.171 0.000 2.520 237 A HA 0.081 4.400 4.320 -0.001 0.000 0.235 237 A C 0.576 178.332 177.584 0.287 0.000 1.065 237 A CA 0.031 52.204 52.037 0.227 0.000 0.764 237 A CB 0.388 19.587 19.000 0.331 0.000 1.002 237 A HN 0.804 nan 8.150 nan 0.000 0.502 238 S N 0.322 116.162 115.700 0.233 0.000 2.511 238 S HA 0.104 4.573 4.470 -0.001 0.000 0.214 238 S C 0.262 175.099 174.600 0.395 0.000 0.997 238 S CA 0.099 58.453 58.200 0.257 0.000 0.908 238 S CB 0.097 63.355 63.200 0.097 0.000 0.803 238 S HN 0.732 nan 8.310 nan 0.000 0.504 239 E N 2.165 122.533 120.200 0.279 0.000 2.199 239 E HA 0.388 4.737 4.350 -0.001 0.000 0.269 239 E C -2.894 173.468 176.600 -0.396 0.000 0.899 239 E CA -2.850 53.565 56.400 0.024 0.000 0.772 239 E CB 1.295 30.967 29.700 -0.046 0.000 1.155 239 E HN 0.020 nan 8.360 nan 0.000 0.408 240 P HA 0.062 nan 4.420 nan 0.000 0.275 240 P C 0.753 177.396 177.300 -1.095 0.000 1.227 240 P CA -0.416 61.806 63.100 -1.464 0.000 0.781 240 P CB 1.010 31.954 31.700 -1.261 0.000 0.906 241 L N 2.232 122.496 121.223 -1.599 0.000 2.217 241 L HA 0.197 4.537 4.340 -0.001 0.000 0.211 241 L C 0.973 177.166 176.870 -1.129 0.000 1.107 241 L CA 1.946 56.086 54.840 -1.167 0.000 0.783 241 L CB -0.816 40.640 42.059 -1.005 0.000 0.919 241 L HN 0.644 nan 8.230 nan 0.000 0.442 242 G N -2.289 105.533 108.800 -1.629 0.000 2.782 242 G HA2 0.257 4.217 3.960 -0.001 0.000 0.304 242 G HA3 0.257 4.217 3.960 -0.001 0.000 0.304 242 G C -1.746 172.956 174.900 -0.330 0.000 1.315 242 G CA -0.415 44.191 45.100 -0.823 0.000 0.791 242 G HN -0.071 nan 8.290 nan 0.000 0.519 243 D N -0.546 119.862 120.400 0.012 0.000 2.399 243 D HA 0.393 5.032 4.640 -0.001 0.000 0.241 243 D C -0.693 175.921 176.300 0.524 0.000 1.133 243 D CA 0.195 54.309 54.000 0.191 0.000 0.890 243 D CB 0.669 41.537 40.800 0.114 0.000 1.201 243 D HN 0.393 nan 8.370 nan 0.000 0.432 244 W N 4.712 126.135 121.300 0.205 0.000 3.326 244 W HA 0.186 4.846 4.660 -0.001 0.000 0.333 244 W C -1.493 175.111 176.519 0.142 0.000 1.108 244 W CA -0.582 56.895 57.345 0.220 0.000 1.245 244 W CB 1.061 30.711 29.460 0.317 0.000 1.331 244 W HN 0.324 nan 8.180 nan 0.000 0.464 245 Q N 3.961 123.519 119.800 -0.404 0.000 2.296 245 Q HA -0.034 4.306 4.340 -0.001 0.000 0.263 245 Q C 1.252 177.038 176.000 -0.356 0.000 1.026 245 Q CA 0.417 56.034 55.803 -0.310 0.000 0.912 245 Q CB 1.598 30.167 28.738 -0.282 0.000 1.198 245 Q HN 0.653 nan 8.270 nan 0.000 0.407 246 E N 2.474 122.666 120.200 -0.014 0.000 2.169 246 E HA -0.267 4.082 4.350 -0.001 0.000 0.202 246 E C 1.064 177.708 176.600 0.074 0.000 1.016 246 E CA 1.623 58.108 56.400 0.142 0.000 0.817 246 E CB 0.402 30.187 29.700 0.141 0.000 0.736 246 E HN 0.595 nan 8.360 nan 0.000 0.462 247 E N 0.040 120.223 120.200 -0.029 0.000 2.347 247 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 247 E C 1.750 178.315 176.600 -0.060 0.000 1.008 247 E CA 0.414 56.797 56.400 -0.028 0.000 0.852 247 E CB -0.277 29.399 29.700 -0.040 0.000 0.783 247 E HN 0.289 nan 8.360 nan 0.000 0.505 248 R N 1.048 121.438 120.500 -0.184 0.000 2.200 248 R HA -0.016 4.324 4.340 -0.001 0.000 0.234 248 R C 1.113 177.471 176.300 0.096 0.000 1.127 248 R CA 0.918 56.893 56.100 -0.209 0.000 0.989 248 R CB -0.137 29.696 30.300 -0.778 0.000 0.869 248 R HN 0.344 nan 8.270 nan 0.000 0.459 249 G N 0.532 109.471 108.800 0.231 0.000 2.384 249 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.204 249 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.204 249 G C -1.601 173.599 174.900 0.501 0.000 1.237 249 G CA -0.368 44.915 45.100 0.306 0.000 1.060 249 G HN 0.200 nan 8.290 nan 0.000 0.514 250 D N 1.022 121.591 120.400 0.282 0.000 2.277 250 D HA 0.367 5.006 4.640 -0.001 0.000 0.249 250 D C 1.656 177.933 176.300 -0.039 0.000 1.134 250 D CA -0.245 53.795 54.000 0.067 0.000 0.863 250 D CB 0.256 40.990 40.800 -0.109 0.000 1.143 250 D HN 0.585 nan 8.370 nan 0.000 0.458 251 W N 3.912 124.981 121.300 -0.385 0.000 2.905 251 W HA 0.130 4.790 4.660 -0.001 0.000 0.251 251 W C 0.230 176.627 176.519 -0.204 0.000 1.305 251 W CA -0.577 56.185 57.345 -0.972 0.000 1.465 251 W CB -0.382 28.146 29.460 -1.553 0.000 1.122 251 W HN 0.105 nan 8.180 nan 0.000 0.659 252 R N 1.541 121.662 120.500 -0.631 0.000 2.734 252 R HA 0.290 4.629 4.340 -0.001 0.000 0.266 252 R C 0.718 176.964 176.300 -0.090 0.000 1.044 252 R CA 0.117 55.906 56.100 -0.518 0.000 1.128 252 R CB 0.453 30.298 30.300 -0.759 0.000 1.010 252 R HN -0.040 nan 8.270 nan 0.000 0.461 253 A N 2.176 124.879 122.820 -0.195 0.000 2.507 253 A HA -0.007 4.312 4.320 -0.001 0.000 0.235 253 A C -0.264 177.201 177.584 -0.198 0.000 1.070 253 A CA 0.362 52.082 52.037 -0.529 0.000 0.768 253 A CB 0.180 18.960 19.000 -0.367 0.000 1.011 253 A HN 0.798 nan 8.150 nan 0.000 0.502 254 H N 0.828 119.758 119.070 -0.234 0.000 2.806 254 H HA 0.478 5.033 4.556 -0.001 0.000 0.367 254 H C -1.836 173.543 175.328 0.085 0.000 1.136 254 H CA -0.488 55.477 56.048 -0.138 0.000 1.178 254 H CB 1.392 30.977 29.762 -0.295 0.000 1.718 254 H HN 0.817 nan 8.280 nan 0.000 0.540 255 W N 4.009 124.781 121.300 -0.881 0.000 3.127 255 W HA 0.135 4.795 4.660 -0.001 0.000 0.330 255 W C -1.305 174.709 176.519 -0.843 0.000 1.187 255 W CA -0.566 56.361 57.345 -0.696 0.000 1.198 255 W CB 2.183 31.440 29.460 -0.338 0.000 1.408 255 W HN 0.649 nan 8.180 nan 0.000 0.529 256 D N 3.633 123.495 120.400 -0.896 0.000 2.339 256 D HA 0.270 4.909 4.640 -0.001 0.000 0.256 256 D C 0.623 176.805 176.300 -0.196 0.000 1.214 256 D CA 0.535 54.259 54.000 -0.459 0.000 0.877 256 D CB 0.327 40.874 40.800 -0.422 0.000 1.111 256 D HN 0.415 nan 8.370 nan 0.000 0.478 257 L N 3.046 124.215 121.223 -0.090 0.000 3.601 257 L HA -0.187 4.153 4.340 -0.001 0.000 0.469 257 L C -1.812 175.109 176.870 0.085 0.000 1.294 257 L CA -0.399 54.442 54.840 0.001 0.000 0.829 257 L CB -1.556 40.508 42.059 0.009 0.000 1.628 257 L HN 0.493 nan 8.230 nan 0.000 0.868 258 P HA -0.002 nan 4.420 nan 0.000 0.274 258 P C 0.839 178.208 177.300 0.116 0.000 1.237 258 P CA -0.077 63.094 63.100 0.119 0.000 0.793 258 P CB 0.610 32.330 31.700 0.033 0.000 0.977 259 H N 1.077 120.196 119.070 0.081 0.000 2.357 259 H HA -0.000 4.555 4.556 -0.001 0.000 0.301 259 H C -0.312 175.089 175.328 0.121 0.000 1.082 259 H CA 1.347 57.485 56.048 0.148 0.000 1.342 259 H CB 0.351 30.298 29.762 0.308 0.000 1.389 259 H HN 0.343 nan 8.280 nan 0.000 0.511 260 T N 0.815 115.475 114.554 0.176 0.000 2.923 260 T HA 0.442 4.791 4.350 -0.001 0.000 0.311 260 T C -1.242 173.416 174.700 -0.069 0.000 1.183 260 T CA -0.637 61.510 62.100 0.078 0.000 1.020 260 T CB 2.788 71.807 68.868 0.252 0.000 1.165 260 T HN -0.039 nan 8.240 nan 0.000 0.482 261 V N 1.547 121.430 119.914 -0.053 0.000 2.540 261 V HA 0.874 4.993 4.120 -0.001 0.000 0.302 261 V C -0.274 175.786 176.094 -0.057 0.000 1.035 261 V CA -0.829 61.425 62.300 -0.077 0.000 0.873 261 V CB 1.481 33.267 31.823 -0.063 0.000 0.992 261 V HN 1.140 nan 8.190 nan 0.000 0.428 262 A N 3.214 125.992 122.820 -0.070 0.000 2.343 262 A HA 0.787 5.106 4.320 -0.001 0.000 0.316 262 A C -0.957 176.608 177.584 -0.032 0.000 1.104 262 A CA -0.665 51.349 52.037 -0.037 0.000 0.768 262 A CB 0.947 19.929 19.000 -0.029 0.000 1.213 262 A HN 0.744 nan 8.150 nan 0.000 0.456 263 D N 1.591 121.980 120.400 -0.019 0.000 2.168 263 D HA 0.495 5.135 4.640 -0.001 0.000 0.246 263 D C -0.009 176.289 176.300 -0.003 0.000 1.050 263 D CA 0.089 54.082 54.000 -0.012 0.000 0.857 263 D CB 2.060 42.851 40.800 -0.014 0.000 1.169 263 D HN 0.564 nan 8.370 nan 0.000 0.453 264 V N -0.649 119.265 119.914 0.000 0.000 3.074 264 V HA 0.704 4.823 4.120 -0.001 0.000 0.314 264 V C -2.896 173.164 176.094 -0.056 0.000 1.117 264 V CA -2.574 59.717 62.300 -0.015 0.000 1.014 264 V CB 1.972 33.795 31.823 0.000 0.000 1.057 264 V HN 0.214 nan 8.190 nan 0.000 0.438 265 P HA 0.580 nan 4.420 nan 0.000 0.272 265 P C 0.303 177.332 177.300 -0.452 0.000 1.240 265 P CA 1.519 64.404 63.100 -0.358 0.000 0.791 265 P CB 0.572 31.907 31.700 -0.608 0.000 0.978 266 G N 0.656 109.223 108.800 -0.388 0.000 2.661 266 G HA2 0.099 4.058 3.960 -0.001 0.000 0.685 266 G HA3 0.099 4.058 3.960 -0.001 0.000 0.685 266 G C -1.157 173.748 174.900 0.008 0.000 1.298 266 G CA -0.287 44.736 45.100 -0.129 0.000 0.855 266 G HN 0.726 nan 8.290 nan 0.000 0.560 267 D N -2.001 118.428 120.400 0.048 0.000 2.539 267 D HA 0.529 5.168 4.640 -0.001 0.000 0.276 267 D C 1.320 177.695 176.300 0.125 0.000 1.206 267 D CA 0.070 54.098 54.000 0.046 0.000 1.081 267 D CB 0.150 40.907 40.800 -0.071 0.000 1.142 267 D HN 0.672 nan 8.370 nan 0.000 0.595 268 H N -1.044 118.027 119.070 0.001 0.000 2.362 268 H HA -0.184 4.371 4.556 -0.001 0.000 0.294 268 H C 1.323 176.654 175.328 0.005 0.000 1.113 268 H CA 2.091 58.134 56.048 -0.009 0.000 1.253 268 H CB -0.200 29.425 29.762 -0.227 0.000 1.363 268 H HN 0.423 nan 8.280 nan 0.000 0.494 269 F N -1.101 118.941 119.950 0.153 0.000 2.188 269 F HA -0.046 4.481 4.527 -0.001 0.000 0.289 269 F C 2.896 178.718 175.800 0.036 0.000 1.082 269 F CA 1.003 59.052 58.000 0.082 0.000 1.282 269 F CB -0.487 38.562 39.000 0.081 0.000 1.060 269 F HN 0.265 nan 8.300 nan 0.000 0.493 270 T N -0.758 113.941 114.554 0.242 0.000 2.995 270 T HA -0.204 4.146 4.350 -0.001 0.000 0.269 270 T C 1.860 176.682 174.700 0.203 0.000 1.091 270 T CA 1.086 63.299 62.100 0.188 0.000 1.128 270 T CB -0.727 68.256 68.868 0.191 0.000 0.891 270 T HN 0.429 nan 8.240 nan 0.000 0.492 271 M N -0.115 119.568 119.600 0.139 0.000 2.144 271 M HA -0.050 4.429 4.480 -0.001 0.000 0.260 271 M C 2.079 178.399 176.300 0.034 0.000 1.067 271 M CA 1.832 57.189 55.300 0.094 0.000 1.095 271 M CB -0.746 31.881 32.600 0.045 0.000 1.365 271 M HN 0.115 nan 8.290 nan 0.000 0.406 272 M N -0.432 119.125 119.600 -0.070 0.000 2.466 272 M HA 0.106 4.585 4.480 -0.001 0.000 0.265 272 M C 2.315 178.588 176.300 -0.044 0.000 1.122 272 M CA 1.029 56.253 55.300 -0.126 0.000 1.157 272 M CB -0.752 31.650 32.600 -0.329 0.000 1.352 272 M HN 0.450 nan 8.290 nan 0.000 0.464 273 R N 0.588 121.090 120.500 0.003 0.000 2.062 273 R HA -0.120 4.219 4.340 -0.001 0.000 0.229 273 R C 0.783 177.054 176.300 -0.048 0.000 1.128 273 R CA 1.560 57.656 56.100 -0.006 0.000 0.960 273 R CB 0.256 30.572 30.300 0.027 0.000 0.855 273 R HN 0.243 nan 8.270 nan 0.000 0.432 274 D N -1.748 118.610 120.400 -0.069 0.000 2.423 274 D HA 0.055 4.694 4.640 -0.001 0.000 0.208 274 D C 0.426 176.436 176.300 -0.483 0.000 1.068 274 D CA 0.579 54.415 54.000 -0.273 0.000 0.860 274 D CB 0.421 41.014 40.800 -0.345 0.000 0.992 274 D HN 0.352 nan 8.370 nan 0.000 0.504 275 H N -0.205 118.849 119.070 -0.025 0.000 2.575 275 H HA 0.460 5.015 4.556 -0.001 0.000 0.256 275 H C 1.337 176.638 175.328 -0.045 0.000 1.162 275 H CA -0.023 56.008 56.048 -0.028 0.000 0.969 275 H CB 0.843 30.598 29.762 -0.012 0.000 1.796 275 H HN -0.001 nan 8.280 nan 0.000 0.607 276 A N 2.296 125.115 122.820 -0.002 0.000 1.948 276 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 276 A C -0.303 177.239 177.584 -0.070 0.000 1.177 276 A CA 1.165 53.180 52.037 -0.037 0.000 0.636 276 A CB -1.083 17.879 19.000 -0.062 0.000 0.815 276 A HN 0.253 nan 8.150 nan 0.000 0.449 277 P HA -0.149 nan 4.420 nan 0.000 0.216 277 P C 1.711 178.972 177.300 -0.064 0.000 1.150 277 P CA 1.896 64.936 63.100 -0.100 0.000 0.837 277 P CB -0.105 31.551 31.700 -0.072 0.000 0.786 278 A N -0.729 122.090 122.820 -0.001 0.000 1.902 278 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 278 A C 2.306 179.895 177.584 0.007 0.000 1.181 278 A CA 1.723 53.770 52.037 0.017 0.000 0.623 278 A CB -1.670 17.361 19.000 0.052 0.000 0.818 278 A HN 0.028 nan 8.150 nan 0.000 0.443 279 V N -0.081 119.837 119.914 0.006 0.000 2.295 279 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 279 V C 3.067 179.178 176.094 0.028 0.000 1.049 279 V CA 1.957 64.271 62.300 0.023 0.000 1.024 279 V CB -1.328 30.514 31.823 0.032 0.000 0.648 279 V HN 0.610 nan 8.190 nan 0.000 0.447 280 A N -0.290 122.475 122.820 -0.090 0.000 1.908 280 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 280 A C 2.304 179.843 177.584 -0.074 0.000 1.181 280 A CA 2.125 54.001 52.037 -0.268 0.000 0.627 280 A CB -0.587 17.944 19.000 -0.782 0.000 0.818 280 A HN 0.654 nan 8.150 nan 0.000 0.445 281 E N -0.081 120.084 120.200 -0.058 0.000 2.085 281 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 281 E C 2.105 178.747 176.600 0.070 0.000 0.994 281 E CA 1.205 57.609 56.400 0.006 0.000 0.801 281 E CB -0.285 29.413 29.700 -0.003 0.000 0.743 281 E HN 0.537 nan 8.360 nan 0.000 0.453 282 A N 0.485 123.349 122.820 0.073 0.000 1.933 282 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 282 A C 2.397 180.087 177.584 0.177 0.000 1.175 282 A CA 1.426 53.522 52.037 0.099 0.000 0.628 282 A CB -0.570 18.461 19.000 0.052 0.000 0.814 282 A HN 0.235 nan 8.150 nan 0.000 0.444 283 V N 0.130 120.175 119.914 0.218 0.000 2.307 283 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 283 V C 2.574 178.885 176.094 0.361 0.000 1.045 283 V CA 1.888 64.389 62.300 0.335 0.000 1.024 283 V CB -0.763 31.318 31.823 0.430 0.000 0.651 283 V HN 0.566 nan 8.190 nan 0.000 0.449 284 L N -0.209 121.199 121.223 0.308 0.000 2.017 284 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 284 L C 2.671 179.639 176.870 0.163 0.000 1.073 284 L CA 1.799 56.777 54.840 0.230 0.000 0.745 284 L CB -0.762 41.407 42.059 0.183 0.000 0.894 284 L HN 0.310 nan 8.230 nan 0.000 0.432 285 S N -0.907 114.888 115.700 0.159 0.000 2.359 285 S HA -0.263 4.206 4.470 -0.001 0.000 0.224 285 S C 1.520 176.224 174.600 0.174 0.000 1.035 285 S CA 1.768 60.052 58.200 0.139 0.000 1.018 285 S CB -0.515 62.763 63.200 0.130 0.000 0.876 285 S HN 0.573 nan 8.310 nan 0.000 0.448 286 W N 2.172 123.498 121.300 0.043 0.000 2.388 286 W HA 0.038 4.697 4.660 -0.001 0.000 0.294 286 W C 1.640 178.158 176.519 -0.002 0.000 1.212 286 W CA 0.802 58.165 57.345 0.030 0.000 1.271 286 W CB -0.447 29.031 29.460 0.031 0.000 1.126 286 W HN 0.179 nan 8.180 nan 0.000 0.535 287 L N 0.374 121.577 121.223 -0.034 0.000 2.083 287 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 287 L C 2.151 178.892 176.870 -0.215 0.000 1.083 287 L CA 1.530 56.224 54.840 -0.244 0.000 0.752 287 L CB -0.830 41.195 42.059 -0.056 0.000 0.899 287 L HN -0.107 nan 8.230 nan 0.000 0.433 288 D N 0.231 120.576 120.400 -0.093 0.000 2.117 288 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 288 D C 2.252 178.490 176.300 -0.104 0.000 0.982 288 D CA 1.481 55.438 54.000 -0.072 0.000 0.828 288 D CB -0.029 40.763 40.800 -0.013 0.000 0.967 288 D HN 0.284 nan 8.370 nan 0.000 0.464 289 A N 1.085 123.839 122.820 -0.110 0.000 1.933 289 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 289 A C 2.294 179.767 177.584 -0.186 0.000 1.175 289 A CA 1.396 53.374 52.037 -0.098 0.000 0.628 289 A CB -0.787 18.206 19.000 -0.012 0.000 0.814 289 A HN 0.440 nan 8.150 nan 0.000 0.444 290 I N -3.880 116.453 120.570 -0.396 0.000 2.876 290 I HA 0.039 4.209 4.170 -0.001 0.000 0.264 290 I C 1.756 177.699 176.117 -0.289 0.000 1.204 290 I CA 1.426 62.461 61.300 -0.440 0.000 1.485 290 I CB -0.221 37.285 38.000 -0.823 0.000 1.103 290 I HN 0.211 nan 8.210 nan 0.000 0.446 291 E N 1.653 121.706 120.200 -0.245 0.000 2.170 291 E HA 0.286 4.636 4.350 -0.001 0.000 0.191 291 E C 0.991 177.525 176.600 -0.109 0.000 0.981 291 E CA 0.648 56.948 56.400 -0.166 0.000 0.830 291 E CB 0.315 29.927 29.700 -0.148 0.000 0.775 291 E HN 0.703 nan 8.360 nan 0.000 0.470 292 G N 0.000 108.744 108.800 -0.094 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925