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 3oyj_1_A DATA FIRST_RESID 8 DATA SEQUENCE LDAELDQLLQ GHYIKGYPKQ YTYFLEDGKV KVSRPEGVKI IPPQSDRQKI DATA SEQUENCE VLQAHNLAHT GREATLLKIA NLYWWPNMRK DVVKQLGRCQ QCLITNASNK DATA SEQUENCE ASGPILRPDR PQKPFDKFFI DYIGPLPPSQ GYLYVLVVVD GMTGFTWLYP DATA SEQUENCE TKAPSTSATV KSLNVLTSIA IPKVIHSDQG AAFTSSTFAE WAKERGIHLE DATA SEQUENCE FSTPYHPQSQ GKVERKNSDI KRLLTKLLVG RPTKWYDLLP VVQLALNNTY DATA SEQUENCE SPVLKYTPHQ LLFGIDSNTP FANQDTLDLT REEELSLLQE IRTSLYHPST DATA SEQUENCE PPASSRSWSP VVGQLVQERV ARPASLRPRW HKPSTVLKVL NPRTVVILDH DATA SEQUENCE LGNNRTVSID NLKPTSHQ 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.820 176.870 -0.084 0.000 1.165 8 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 8 L CB 0.000 42.011 42.059 -0.081 0.000 0.961 9 D N -0.517 119.839 120.400 -0.074 0.000 2.263 9 D HA 0.111 4.751 4.640 0.000 0.000 0.208 9 D C 1.924 178.180 176.300 -0.074 0.000 0.971 9 D CA 2.320 56.280 54.000 -0.066 0.000 0.867 9 D CB 0.256 41.024 40.800 -0.053 0.000 0.929 9 D HN 1.050 nan 8.370 nan 0.000 0.492 10 A N 0.498 123.273 122.820 -0.076 0.000 1.858 10 A HA -0.200 4.120 4.320 0.000 0.000 0.216 10 A C 2.182 179.700 177.584 -0.111 0.000 1.190 10 A CA 1.575 53.561 52.037 -0.084 0.000 0.617 10 A CB -0.692 18.264 19.000 -0.073 0.000 0.827 10 A HN 0.275 nan 8.150 nan 0.000 0.443 11 E N -0.466 119.663 120.200 -0.119 0.000 2.110 11 E HA -0.126 4.224 4.350 0.000 0.000 0.193 11 E C 1.817 178.282 176.600 -0.224 0.000 0.988 11 E CA 1.040 57.341 56.400 -0.166 0.000 0.804 11 E CB -0.205 29.406 29.700 -0.149 0.000 0.745 11 E HN 0.643 nan 8.360 nan 0.000 0.458 12 L N 0.599 121.716 121.223 -0.178 0.000 2.478 12 L HA -0.076 4.264 4.340 0.000 0.000 0.223 12 L C 2.100 178.889 176.870 -0.136 0.000 1.140 12 L CA 0.233 54.969 54.840 -0.174 0.000 0.842 12 L CB -0.176 41.823 42.059 -0.101 0.000 0.953 12 L HN 0.070 nan 8.230 nan 0.000 0.452 13 D N 0.429 120.755 120.400 -0.123 0.000 2.077 13 D HA -0.185 4.455 4.640 0.000 0.000 0.196 13 D C 2.082 178.299 176.300 -0.137 0.000 0.986 13 D CA 1.282 55.219 54.000 -0.105 0.000 0.829 13 D CB 0.208 40.952 40.800 -0.094 0.000 0.983 13 D HN 0.221 nan 8.370 nan 0.000 0.453 14 Q N 0.249 119.931 119.800 -0.196 0.000 2.082 14 Q HA -0.205 4.136 4.340 0.000 0.000 0.211 14 Q C 2.216 178.112 176.000 -0.174 0.000 1.002 14 Q CA 1.361 57.002 55.803 -0.270 0.000 0.868 14 Q CB -0.385 28.184 28.738 -0.282 0.000 0.931 14 Q HN 0.220 nan 8.270 nan 0.000 0.414 15 L N -0.324 120.765 121.223 -0.223 0.000 2.083 15 L HA -0.152 4.188 4.340 0.000 0.000 0.209 15 L C 1.873 178.664 176.870 -0.131 0.000 1.083 15 L CA 1.535 56.210 54.840 -0.274 0.000 0.752 15 L CB -0.295 41.470 42.059 -0.491 0.000 0.899 15 L HN 0.278 nan 8.230 nan 0.000 0.433 16 L N -0.705 120.478 121.223 -0.067 0.000 2.056 16 L HA -0.225 4.115 4.340 0.000 0.000 0.207 16 L C 2.673 179.581 176.870 0.064 0.000 1.078 16 L CA 1.621 56.476 54.840 0.026 0.000 0.749 16 L CB -0.444 41.630 42.059 0.024 0.000 0.901 16 L HN 0.530 nan 8.230 nan 0.000 0.433 17 Q N -0.769 119.064 119.800 0.055 0.000 2.369 17 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 17 Q C 1.266 177.349 176.000 0.138 0.000 0.963 17 Q CA 1.010 56.873 55.803 0.099 0.000 0.894 17 Q CB 0.235 29.034 28.738 0.100 0.000 0.965 17 Q HN 0.433 nan 8.270 nan 0.000 0.475 18 G N 0.303 109.188 108.800 0.142 0.000 2.205 18 G HA2 -0.174 3.787 3.960 0.000 0.000 0.180 18 G HA3 -0.174 3.787 3.960 0.000 0.000 0.180 18 G C -0.339 174.630 174.900 0.115 0.000 1.004 18 G CA -0.132 45.040 45.100 0.119 0.000 0.670 18 G HN 0.435 nan 8.290 nan 0.000 0.496 19 H N -0.727 118.346 119.070 0.005 0.000 2.767 19 H HA 0.460 5.016 4.556 0.000 0.000 0.380 19 H C 0.140 175.500 175.328 0.054 0.000 1.409 19 H CA 1.061 57.125 56.048 0.027 0.000 1.463 19 H CB 0.251 30.009 29.762 -0.006 0.000 1.514 19 H HN 0.372 nan 8.280 nan 0.000 0.619 20 Y N 0.613 120.966 120.300 0.088 0.000 2.341 20 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 20 Y C -1.366 174.567 175.900 0.055 0.000 1.014 20 Y CA -0.901 57.232 58.100 0.054 0.000 1.111 20 Y CB 0.337 38.830 38.460 0.054 0.000 1.194 20 Y HN 0.373 nan 8.280 nan 0.000 0.462 21 I N 5.788 125.980 120.570 -0.630 0.000 2.569 21 I HA 0.290 4.460 4.170 0.000 0.000 0.296 21 I C -0.478 175.224 176.117 -0.693 0.000 1.028 21 I CA -1.015 59.967 61.300 -0.529 0.000 1.082 21 I CB 1.837 39.637 38.000 -0.334 0.000 1.264 21 I HN 0.526 nan 8.210 nan 0.000 0.429 22 K N 3.833 124.005 120.400 -0.381 0.000 2.436 22 K HA 0.280 4.600 4.320 0.000 0.000 0.282 22 K C 0.980 177.600 176.600 0.034 0.000 1.044 22 K CA 1.220 57.422 56.287 -0.141 0.000 1.028 22 K CB -0.065 32.467 32.500 0.052 0.000 0.919 22 K HN 0.955 nan 8.250 nan 0.000 0.474 23 G N 3.850 112.688 108.800 0.063 0.000 2.232 23 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 23 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 23 G C -0.522 174.429 174.900 0.085 0.000 0.996 23 G CA -0.251 44.882 45.100 0.055 0.000 0.626 23 G HN 0.634 nan 8.290 nan 0.000 0.509 24 Y N 2.898 123.263 120.300 0.110 0.000 2.595 24 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 24 Y C -1.812 174.246 175.900 0.264 0.000 0.996 24 Y CA -2.093 56.155 58.100 0.246 0.000 1.260 24 Y CB 1.199 39.671 38.460 0.019 0.000 1.108 24 Y HN 0.001 nan 8.280 nan 0.000 0.509 25 P HA -0.032 nan 4.420 nan 0.000 0.260 25 P C 0.657 178.250 177.300 0.488 0.000 1.185 25 P CA 0.310 63.679 63.100 0.448 0.000 0.763 25 P CB 0.746 32.725 31.700 0.464 0.000 0.776 26 K N 3.479 124.114 120.400 0.391 0.000 2.280 26 K HA -0.190 4.130 4.320 0.000 0.000 0.202 26 K C 1.731 178.479 176.600 0.247 0.000 1.047 26 K CA 2.019 58.515 56.287 0.347 0.000 0.942 26 K CB -1.164 31.515 32.500 0.299 0.000 0.739 26 K HN 0.789 nan 8.250 nan 0.000 0.457 27 Q N -1.599 118.248 119.800 0.078 0.000 2.415 27 Q HA 0.135 4.475 4.340 0.000 0.000 0.206 27 Q C -0.491 175.316 176.000 -0.322 0.000 0.946 27 Q CA -0.176 55.540 55.803 -0.145 0.000 0.951 27 Q CB -0.404 28.174 28.738 -0.266 0.000 1.026 27 Q HN 0.652 nan 8.270 nan 0.000 0.510 28 Y N 0.864 121.181 120.300 0.029 0.000 2.528 28 Y HA 0.347 4.897 4.550 0.000 0.000 0.335 28 Y C 0.282 176.075 175.900 -0.177 0.000 1.093 28 Y CA -1.269 56.727 58.100 -0.172 0.000 1.134 28 Y CB 1.636 39.834 38.460 -0.437 0.000 1.253 28 Y HN -0.013 nan 8.280 nan 0.000 0.478 29 T N -0.834 113.724 114.554 0.006 0.000 2.723 29 T HA 0.375 4.726 4.350 0.000 0.000 0.297 29 T C -1.097 173.645 174.700 0.071 0.000 0.925 29 T CA -0.542 61.607 62.100 0.082 0.000 1.030 29 T CB -0.753 68.172 68.868 0.096 0.000 0.905 29 T HN 0.380 nan 8.240 nan 0.000 0.502 30 Y N 4.544 124.977 120.300 0.221 0.000 2.404 30 Y HA 0.506 5.057 4.550 0.000 0.000 0.344 30 Y C 0.134 176.160 175.900 0.210 0.000 0.970 30 Y CA -1.552 56.645 58.100 0.162 0.000 1.180 30 Y CB 0.307 38.825 38.460 0.097 0.000 1.138 30 Y HN 0.774 nan 8.280 nan 0.000 0.510 31 F N 1.289 121.330 119.950 0.152 0.000 2.639 31 F HA 0.833 5.360 4.527 0.000 0.000 0.339 31 F C -1.619 174.236 175.800 0.091 0.000 1.071 31 F CA -1.788 56.274 58.000 0.103 0.000 0.994 31 F CB 1.134 40.171 39.000 0.063 0.000 1.341 31 F HN 0.231 nan 8.300 nan 0.000 0.498 32 L N 1.227 122.599 121.223 0.249 0.000 2.325 32 L HA 0.654 4.995 4.340 0.000 0.000 0.278 32 L C -1.108 175.890 176.870 0.214 0.000 1.023 32 L CA -0.213 54.701 54.840 0.123 0.000 0.811 32 L CB 1.739 43.856 42.059 0.097 0.000 1.249 32 L HN 0.938 nan 8.230 nan 0.000 0.431 33 E N 3.045 123.317 120.200 0.120 0.000 2.451 33 E HA 0.154 4.505 4.350 0.000 0.000 0.295 33 E C -1.296 175.350 176.600 0.076 0.000 0.966 33 E CA -0.517 55.972 56.400 0.148 0.000 0.808 33 E CB 0.984 30.841 29.700 0.262 0.000 1.242 33 E HN 0.748 nan 8.360 nan 0.000 0.412 34 D N 3.224 123.665 120.400 0.069 0.000 2.792 34 D HA -0.239 4.401 4.640 0.000 0.000 0.231 34 D C 0.771 177.094 176.300 0.037 0.000 1.160 34 D CA 1.844 55.872 54.000 0.047 0.000 0.697 34 D CB -1.420 39.406 40.800 0.042 0.000 1.070 34 D HN 1.064 nan 8.370 nan 0.000 0.426 35 G N -0.786 108.036 108.800 0.037 0.000 2.155 35 G HA2 -0.378 3.582 3.960 0.000 0.000 0.257 35 G HA3 -0.378 3.582 3.960 0.000 0.000 0.257 35 G C 0.221 175.134 174.900 0.022 0.000 0.983 35 G CA 0.882 45.998 45.100 0.027 0.000 0.676 35 G HN 0.505 nan 8.290 nan 0.000 0.528 36 K N -0.224 120.188 120.400 0.020 0.000 2.324 36 K HA 0.613 4.933 4.320 0.000 0.000 0.253 36 K C 0.295 176.881 176.600 -0.023 0.000 0.932 36 K CA -0.804 55.491 56.287 0.013 0.000 0.799 36 K CB 2.630 35.148 32.500 0.029 0.000 1.154 36 K HN 0.065 nan 8.250 nan 0.000 0.425 37 V N 3.769 123.675 119.914 -0.013 0.000 2.572 37 V HA 0.159 4.279 4.120 0.000 0.000 0.291 37 V C 0.048 176.079 176.094 -0.105 0.000 1.039 37 V CA 0.025 62.300 62.300 -0.041 0.000 1.055 37 V CB 0.419 32.258 31.823 0.027 0.000 0.969 37 V HN 0.669 nan 8.190 nan 0.000 0.482 38 K N 3.087 123.273 120.400 -0.358 0.000 2.395 38 K HA 0.867 5.187 4.320 0.000 0.000 0.245 38 K C -1.438 174.876 176.600 -0.477 0.000 1.017 38 K CA -0.878 55.113 56.287 -0.495 0.000 0.852 38 K CB 2.811 34.794 32.500 -0.861 0.000 1.311 38 K HN 0.393 nan 8.250 nan 0.000 0.452 39 V N 0.042 119.776 119.914 -0.299 0.000 2.971 39 V HA 0.311 4.431 4.120 0.000 0.000 0.309 39 V C -1.280 174.719 176.094 -0.159 0.000 1.130 39 V CA -0.478 61.654 62.300 -0.280 0.000 0.964 39 V CB 2.219 33.761 31.823 -0.469 0.000 1.029 39 V HN 0.769 nan 8.190 nan 0.000 0.427 40 S N 6.193 121.845 115.700 -0.081 0.000 2.473 40 S HA 0.527 4.997 4.470 0.000 0.000 0.312 40 S C -0.059 174.447 174.600 -0.156 0.000 1.087 40 S CA -0.506 57.687 58.200 -0.013 0.000 1.077 40 S CB -0.382 62.865 63.200 0.079 0.000 1.065 40 S HN 0.675 nan 8.310 nan 0.000 0.510 41 R N 3.622 123.990 120.500 -0.220 0.000 2.643 41 R HA 0.319 4.659 4.340 0.000 0.000 0.272 41 R C -1.766 174.453 176.300 -0.136 0.000 0.995 41 R CA -2.175 53.727 56.100 -0.330 0.000 1.032 41 R CB 0.483 30.521 30.300 -0.438 0.000 1.126 41 R HN 0.295 nan 8.270 nan 0.000 0.505 42 P HA -0.177 nan 4.420 nan 0.000 0.217 42 P C 0.102 177.387 177.300 -0.026 0.000 1.148 42 P CA 1.418 64.507 63.100 -0.018 0.000 0.828 42 P CB 0.337 32.042 31.700 0.008 0.000 0.783 43 E N -1.284 118.890 120.200 -0.043 0.000 2.371 43 E HA 0.312 4.662 4.350 0.000 0.000 0.194 43 E C 1.221 177.806 176.600 -0.025 0.000 1.012 43 E CA 0.648 57.032 56.400 -0.026 0.000 0.860 43 E CB -0.248 29.439 29.700 -0.021 0.000 0.811 43 E HN 0.236 nan 8.360 nan 0.000 0.502 44 G N -0.913 107.866 108.800 -0.035 0.000 2.369 44 G HA2 0.023 3.984 3.960 0.000 0.000 0.295 44 G HA3 0.023 3.984 3.960 0.000 0.000 0.295 44 G C -1.220 173.665 174.900 -0.026 0.000 1.298 44 G CA -0.710 44.378 45.100 -0.021 0.000 0.940 44 G HN -0.002 nan 8.290 nan 0.000 0.536 45 V N 1.597 121.516 119.914 0.009 0.000 2.572 45 V HA 0.495 4.615 4.120 0.000 0.000 0.291 45 V C 0.101 176.188 176.094 -0.011 0.000 1.039 45 V CA -0.160 62.155 62.300 0.025 0.000 1.055 45 V CB 1.048 32.936 31.823 0.109 0.000 0.969 45 V HN 0.656 nan 8.190 nan 0.000 0.482 46 K N 4.393 124.780 120.400 -0.023 0.000 2.385 46 K HA 0.617 4.937 4.320 0.000 0.000 0.248 46 K C -0.834 175.792 176.600 0.044 0.000 0.955 46 K CA -0.841 55.455 56.287 0.015 0.000 0.816 46 K CB 2.879 35.441 32.500 0.103 0.000 1.250 46 K HN 0.436 nan 8.250 nan 0.000 0.434 47 I N 2.370 122.984 120.570 0.074 0.000 2.474 47 I HA 0.200 4.370 4.170 0.000 0.000 0.287 47 I C 0.365 176.710 176.117 0.379 0.000 1.048 47 I CA -0.374 61.025 61.300 0.165 0.000 1.383 47 I CB 0.478 38.574 38.000 0.160 0.000 1.412 47 I HN 0.301 nan 8.210 nan 0.000 0.531 48 I N 8.793 129.553 120.570 0.317 0.000 2.282 48 I HA 0.233 4.403 4.170 0.000 0.000 0.290 48 I C -1.996 174.261 176.117 0.234 0.000 1.090 48 I CA -1.862 59.673 61.300 0.392 0.000 1.231 48 I CB 0.208 38.484 38.000 0.460 0.000 1.434 48 I HN 0.290 nan 8.210 nan 0.000 0.487 49 P HA 0.155 nan 4.420 nan 0.000 0.269 49 P C -2.516 174.705 177.300 -0.132 0.000 1.209 49 P CA -1.306 61.761 63.100 -0.054 0.000 0.776 49 P CB -0.263 31.249 31.700 -0.314 0.000 0.876 50 P HA -0.011 nan 4.420 nan 0.000 0.267 50 P C 1.077 178.230 177.300 -0.245 0.000 1.200 50 P CA 0.172 63.187 63.100 -0.141 0.000 0.772 50 P CB 0.544 32.177 31.700 -0.111 0.000 0.855 51 Q N 2.438 122.108 119.800 -0.218 0.000 2.217 51 Q HA -0.213 4.127 4.340 0.000 0.000 0.209 51 Q C 1.645 177.488 176.000 -0.262 0.000 0.988 51 Q CA 2.399 58.037 55.803 -0.275 0.000 0.878 51 Q CB -0.307 28.326 28.738 -0.175 0.000 0.909 51 Q HN 0.568 nan 8.270 nan 0.000 0.424 52 S N -1.281 114.303 115.700 -0.192 0.000 2.603 52 S HA -0.006 4.464 4.470 0.000 0.000 0.220 52 S C 0.737 175.230 174.600 -0.177 0.000 0.967 52 S CA 0.601 58.705 58.200 -0.161 0.000 0.920 52 S CB 0.308 63.440 63.200 -0.113 0.000 0.773 52 S HN 0.290 nan 8.310 nan 0.000 0.529 53 D N 1.460 121.719 120.400 -0.235 0.000 2.366 53 D HA 0.243 4.883 4.640 0.000 0.000 0.205 53 D C 2.057 178.157 176.300 -0.332 0.000 1.022 53 D CA 0.207 54.060 54.000 -0.246 0.000 0.868 53 D CB 0.074 40.728 40.800 -0.243 0.000 0.953 53 D HN 0.362 nan 8.370 nan 0.000 0.514 54 R N 0.207 120.432 120.500 -0.459 0.000 2.073 54 R HA -0.085 4.255 4.340 0.000 0.000 0.229 54 R C 2.140 178.242 176.300 -0.329 0.000 1.120 54 R CA 1.022 56.726 56.100 -0.659 0.000 0.967 54 R CB -0.086 29.576 30.300 -1.063 0.000 0.862 54 R HN 0.195 nan 8.270 nan 0.000 0.436 55 Q N 1.458 121.124 119.800 -0.224 0.000 2.045 55 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 55 Q C 1.989 177.932 176.000 -0.094 0.000 0.991 55 Q CA 1.878 57.607 55.803 -0.122 0.000 0.851 55 Q CB -0.042 28.631 28.738 -0.107 0.000 0.911 55 Q HN 0.101 nan 8.270 nan 0.000 0.418 56 K N -0.097 120.238 120.400 -0.109 0.000 2.211 56 K HA -0.135 4.185 4.320 0.000 0.000 0.204 56 K C 1.932 178.493 176.600 -0.065 0.000 1.047 56 K CA 1.289 57.529 56.287 -0.077 0.000 0.935 56 K CB -0.067 32.385 32.500 -0.080 0.000 0.728 56 K HN 0.380 nan 8.250 nan 0.000 0.452 57 I N -0.012 120.498 120.570 -0.100 0.000 2.333 57 I HA -0.219 3.951 4.170 0.000 0.000 0.246 57 I C 2.075 178.205 176.117 0.021 0.000 1.106 57 I CA 0.577 61.834 61.300 -0.072 0.000 1.411 57 I CB -0.005 37.863 38.000 -0.221 0.000 1.082 57 I HN -0.075 nan 8.210 nan 0.000 0.420 58 V N 0.757 120.696 119.914 0.042 0.000 2.358 58 V HA -0.267 3.854 4.120 0.000 0.000 0.246 58 V C 2.399 178.515 176.094 0.036 0.000 1.047 58 V CA 1.466 63.805 62.300 0.066 0.000 1.035 58 V CB -0.464 31.400 31.823 0.069 0.000 0.658 58 V HN 0.323 nan 8.190 nan 0.000 0.452 59 L N -0.286 120.942 121.223 0.008 0.000 2.017 59 L HA -0.222 4.118 4.340 0.000 0.000 0.208 59 L C 2.502 179.384 176.870 0.021 0.000 1.073 59 L CA 2.019 56.867 54.840 0.014 0.000 0.745 59 L CB -0.598 41.457 42.059 -0.007 0.000 0.894 59 L HN 0.308 nan 8.230 nan 0.000 0.432 60 Q N -1.349 118.458 119.800 0.011 0.000 2.084 60 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 60 Q C 2.211 178.215 176.000 0.006 0.000 0.978 60 Q CA 1.801 57.609 55.803 0.007 0.000 0.844 60 Q CB -0.252 28.497 28.738 0.019 0.000 0.898 60 Q HN 0.682 nan 8.270 nan 0.000 0.426 61 A N -0.104 122.736 122.820 0.033 0.000 1.858 61 A HA -0.266 4.054 4.320 0.000 0.000 0.216 61 A C 1.779 179.364 177.584 0.001 0.000 1.190 61 A CA 1.927 53.983 52.037 0.031 0.000 0.617 61 A CB -1.044 17.991 19.000 0.059 0.000 0.827 61 A HN 0.553 nan 8.150 nan 0.000 0.443 62 H N 0.448 119.469 119.070 -0.081 0.000 2.353 62 H HA -0.120 4.436 4.556 0.000 0.000 0.298 62 H C 1.668 176.842 175.328 -0.256 0.000 1.103 62 H CA 2.140 58.109 56.048 -0.131 0.000 1.293 62 H CB -0.086 29.604 29.762 -0.121 0.000 1.372 62 H HN 0.412 nan 8.280 nan 0.000 0.501 63 N N 0.103 118.630 118.700 -0.287 0.000 2.459 63 N HA -0.064 4.676 4.740 0.000 0.000 0.181 63 N C 1.906 177.215 175.510 -0.334 0.000 1.046 63 N CA 0.638 53.395 53.050 -0.488 0.000 0.904 63 N CB -0.093 38.255 38.487 -0.232 0.000 0.964 63 N HN 0.419 nan 8.380 nan 0.000 0.444 64 L N -0.010 121.092 121.223 -0.202 0.000 1.990 64 L HA -0.175 4.165 4.340 0.000 0.000 0.213 64 L C 1.527 178.333 176.870 -0.107 0.000 1.072 64 L CA 1.757 56.530 54.840 -0.113 0.000 0.755 64 L CB -0.257 41.760 42.059 -0.070 0.000 0.889 64 L HN 0.142 nan 8.230 nan 0.000 0.432 65 A N -3.865 118.864 122.820 -0.152 0.000 2.661 65 A HA 0.171 4.491 4.320 0.000 0.000 0.278 65 A C 0.168 177.707 177.584 -0.074 0.000 1.090 65 A CA -0.389 51.602 52.037 -0.077 0.000 0.969 65 A CB -0.073 18.901 19.000 -0.044 0.000 1.240 65 A HN 0.455 nan 8.150 nan 0.000 0.578 66 H N 1.519 120.385 119.070 -0.340 0.000 2.770 66 H HA -0.147 4.409 4.556 0.000 0.000 0.309 66 H C 0.390 175.482 175.328 -0.393 0.000 1.206 66 H CA 1.242 56.938 56.048 -0.585 0.000 1.147 66 H CB -2.092 27.516 29.762 -0.257 0.000 1.422 66 H HN 0.752 nan 8.280 nan 0.000 0.420 67 T N -2.095 112.296 114.554 -0.273 0.000 2.860 67 T HA 0.467 4.817 4.350 0.000 0.000 0.299 67 T C 1.379 176.160 174.700 0.136 0.000 1.045 67 T CA -0.194 61.889 62.100 -0.029 0.000 1.071 67 T CB 2.282 71.134 68.868 -0.026 0.000 0.985 67 T HN 0.397 nan 8.240 nan 0.000 0.537 68 G N 0.232 109.102 108.800 0.116 0.000 2.504 68 G HA2 0.236 4.196 3.960 0.000 0.000 0.257 68 G HA3 0.236 4.196 3.960 0.000 0.000 0.257 68 G C 0.874 175.817 174.900 0.072 0.000 1.451 68 G CA -0.610 44.565 45.100 0.125 0.000 1.059 68 G HN 0.808 nan 8.290 nan 0.000 0.550 69 R N -0.450 120.075 120.500 0.040 0.000 2.082 69 R HA -0.082 4.258 4.340 0.000 0.000 0.234 69 R C 2.245 178.539 176.300 -0.009 0.000 1.136 69 R CA 1.816 57.913 56.100 -0.006 0.000 0.935 69 R CB -0.391 29.908 30.300 -0.001 0.000 0.842 69 R HN 0.539 nan 8.270 nan 0.000 0.430 70 E N 0.157 120.358 120.200 0.000 0.000 2.072 70 E HA -0.083 4.267 4.350 0.000 0.000 0.190 70 E C 1.888 178.484 176.600 -0.006 0.000 0.982 70 E CA 1.082 57.476 56.400 -0.009 0.000 0.803 70 E CB -0.245 29.452 29.700 -0.004 0.000 0.755 70 E HN 0.447 nan 8.360 nan 0.000 0.453 71 A N 1.030 123.854 122.820 0.006 0.000 1.933 71 A HA -0.141 4.179 4.320 0.000 0.000 0.218 71 A C 2.417 180.002 177.584 0.002 0.000 1.175 71 A CA 1.926 53.965 52.037 0.004 0.000 0.628 71 A CB -0.792 18.212 19.000 0.007 0.000 0.814 71 A HN 0.214 nan 8.150 nan 0.000 0.444 72 T N 0.126 114.689 114.554 0.014 0.000 2.701 72 T HA -0.137 4.213 4.350 0.000 0.000 0.263 72 T C 1.874 176.568 174.700 -0.011 0.000 1.040 72 T CA 1.472 63.583 62.100 0.019 0.000 1.147 72 T CB -0.458 68.442 68.868 0.054 0.000 0.865 72 T HN 0.360 nan 8.240 nan 0.000 0.426 73 L N 0.799 122.000 121.223 -0.037 0.000 2.043 73 L HA -0.083 4.257 4.340 0.000 0.000 0.212 73 L C 2.188 179.025 176.870 -0.056 0.000 1.075 73 L CA 1.617 56.412 54.840 -0.075 0.000 0.752 73 L CB -0.514 41.490 42.059 -0.093 0.000 0.891 73 L HN 0.227 nan 8.230 nan 0.000 0.432 74 L N -0.772 120.432 121.223 -0.032 0.000 2.131 74 L HA -0.194 4.146 4.340 0.000 0.000 0.210 74 L C 2.654 179.517 176.870 -0.012 0.000 1.092 74 L CA 1.034 55.860 54.840 -0.023 0.000 0.759 74 L CB -0.654 41.397 42.059 -0.015 0.000 0.903 74 L HN 0.202 nan 8.230 nan 0.000 0.435 75 K N 0.303 120.701 120.400 -0.003 0.000 1.985 75 K HA -0.103 4.217 4.320 0.000 0.000 0.210 75 K C 2.087 178.708 176.600 0.036 0.000 1.047 75 K CA 1.521 57.816 56.287 0.013 0.000 0.932 75 K CB -0.434 32.078 32.500 0.019 0.000 0.716 75 K HN 0.283 nan 8.250 nan 0.000 0.439 76 I N 1.204 121.800 120.570 0.043 0.000 2.194 76 I HA -0.271 3.899 4.170 0.000 0.000 0.246 76 I C 2.276 178.445 176.117 0.086 0.000 1.093 76 I CA 1.359 62.723 61.300 0.105 0.000 1.355 76 I CB -0.467 37.544 38.000 0.018 0.000 1.046 76 I HN 0.062 nan 8.210 nan 0.000 0.413 77 A N 0.566 123.381 122.820 -0.009 0.000 2.216 77 A HA -0.131 4.189 4.320 0.000 0.000 0.214 77 A C 1.853 179.435 177.584 -0.003 0.000 1.160 77 A CA 1.130 53.158 52.037 -0.015 0.000 0.725 77 A CB -0.619 18.357 19.000 -0.040 0.000 0.784 77 A HN 0.411 nan 8.150 nan 0.000 0.472 78 N N -0.254 118.440 118.700 -0.010 0.000 2.309 78 N HA -0.014 4.726 4.740 0.000 0.000 0.182 78 N C 1.326 176.781 175.510 -0.092 0.000 1.018 78 N CA 1.200 54.228 53.050 -0.036 0.000 0.876 78 N CB -0.084 38.386 38.487 -0.028 0.000 0.972 78 N HN 0.561 nan 8.380 nan 0.000 0.434 79 L N -2.197 118.921 121.223 -0.174 0.000 2.730 79 L HA 0.225 4.565 4.340 0.000 0.000 0.236 79 L C -0.396 176.174 176.870 -0.500 0.000 1.061 79 L CA 0.094 54.666 54.840 -0.445 0.000 0.898 79 L CB 0.302 41.869 42.059 -0.819 0.000 1.270 79 L HN -0.060 nan 8.230 nan 0.000 0.500 80 Y N -1.737 118.617 120.300 0.090 0.000 2.562 80 Y HA 0.434 4.984 4.550 0.000 0.000 0.343 80 Y C -0.864 175.129 175.900 0.155 0.000 1.025 80 Y CA -1.104 57.093 58.100 0.162 0.000 1.082 80 Y CB 1.562 40.187 38.460 0.274 0.000 1.264 80 Y HN -0.103 nan 8.280 nan 0.000 0.478 81 W N 3.088 124.527 121.300 0.231 0.000 3.022 81 W HA 0.603 5.263 4.660 0.000 0.000 0.335 81 W C -2.030 174.647 176.519 0.264 0.000 1.133 81 W CA -1.200 56.186 57.345 0.068 0.000 1.219 81 W CB 1.341 30.794 29.460 -0.012 0.000 1.409 81 W HN 0.660 nan 8.180 nan 0.000 0.507 82 W N 4.122 124.817 121.300 -1.008 0.000 2.940 82 W HA 0.826 5.486 4.660 0.000 0.000 0.394 82 W C -3.049 172.278 176.519 -1.986 0.000 1.155 82 W CA -2.488 54.124 57.345 -1.223 0.000 1.165 82 W CB 0.088 29.272 29.460 -0.459 0.000 1.492 82 W HN 0.130 nan 8.180 nan 0.000 0.593 83 P HA 0.222 nan 4.420 nan 0.000 0.286 83 P C -0.915 176.156 177.300 -0.383 0.000 1.269 83 P CA 0.009 62.679 63.100 -0.716 0.000 0.787 83 P CB 0.713 32.126 31.700 -0.478 0.000 0.920 84 N N 1.761 120.236 118.700 -0.375 0.000 2.699 84 N HA -0.166 4.575 4.740 0.000 0.000 0.257 84 N C 0.577 175.909 175.510 -0.297 0.000 1.077 84 N CA 0.585 53.491 53.050 -0.241 0.000 0.702 84 N CB -1.592 36.833 38.487 -0.104 0.000 0.886 84 N HN 0.530 nan 8.380 nan 0.000 0.549 85 M N 0.077 119.332 119.600 -0.575 0.000 2.099 85 M HA -0.099 4.381 4.480 0.000 0.000 0.262 85 M C 2.048 178.154 176.300 -0.324 0.000 1.067 85 M CA 1.688 56.556 55.300 -0.720 0.000 1.124 85 M CB -0.085 31.904 32.600 -1.019 0.000 1.353 85 M HN 0.248 nan 8.290 nan 0.000 0.410 86 R N 0.129 120.479 120.500 -0.250 0.000 2.127 86 R HA -0.127 4.213 4.340 0.000 0.000 0.238 86 R C 2.085 178.321 176.300 -0.106 0.000 1.134 86 R CA 1.193 57.201 56.100 -0.153 0.000 0.975 86 R CB -0.286 29.943 30.300 -0.119 0.000 0.865 86 R HN 0.358 nan 8.270 nan 0.000 0.447 87 K N 0.358 120.705 120.400 -0.088 0.000 2.063 87 K HA -0.147 4.173 4.320 0.000 0.000 0.208 87 K C 1.450 178.028 176.600 -0.036 0.000 1.048 87 K CA 1.552 57.809 56.287 -0.051 0.000 0.928 87 K CB 0.004 32.484 32.500 -0.033 0.000 0.713 87 K HN 0.178 nan 8.250 nan 0.000 0.442 88 D N 0.153 120.554 120.400 0.002 0.000 2.183 88 D HA -0.092 4.548 4.640 0.000 0.000 0.203 88 D C 1.955 178.246 176.300 -0.014 0.000 0.969 88 D CA 0.751 54.776 54.000 0.043 0.000 0.842 88 D CB 0.006 40.938 40.800 0.221 0.000 0.957 88 D HN -0.051 nan 8.370 nan 0.000 0.484 89 V N 0.960 120.841 119.914 -0.055 0.000 2.261 89 V HA -0.204 3.916 4.120 0.000 0.000 0.246 89 V C 2.715 178.704 176.094 -0.175 0.000 1.047 89 V CA 1.079 63.318 62.300 -0.102 0.000 1.015 89 V CB -0.499 31.257 31.823 -0.112 0.000 0.642 89 V HN 0.041 nan 8.190 nan 0.000 0.446 90 V N -0.154 119.653 119.914 -0.178 0.000 2.407 90 V HA -0.295 3.825 4.120 0.000 0.000 0.248 90 V C 2.443 178.389 176.094 -0.247 0.000 1.055 90 V CA 2.269 64.407 62.300 -0.270 0.000 1.049 90 V CB -0.686 31.050 31.823 -0.146 0.000 0.662 90 V HN 0.546 nan 8.190 nan 0.000 0.455 91 K N -0.680 119.635 120.400 -0.141 0.000 2.097 91 K HA -0.227 4.093 4.320 0.000 0.000 0.206 91 K C 2.312 178.833 176.600 -0.130 0.000 1.049 91 K CA 1.390 57.616 56.287 -0.102 0.000 0.933 91 K CB -0.032 32.430 32.500 -0.064 0.000 0.717 91 K HN 0.364 nan 8.250 nan 0.000 0.442 92 Q N 0.552 120.254 119.800 -0.164 0.000 2.083 92 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 92 Q C 2.235 178.062 176.000 -0.288 0.000 0.969 92 Q CA 1.040 56.726 55.803 -0.196 0.000 0.838 92 Q CB -0.156 28.464 28.738 -0.197 0.000 0.900 92 Q HN 0.368 nan 8.270 nan 0.000 0.436 93 L N -0.477 120.510 121.223 -0.393 0.000 2.042 93 L HA -0.124 4.216 4.340 0.000 0.000 0.210 93 L C 2.203 178.944 176.870 -0.215 0.000 1.076 93 L CA 1.295 55.866 54.840 -0.448 0.000 0.749 93 L CB -0.827 40.835 42.059 -0.662 0.000 0.893 93 L HN 0.249 nan 8.230 nan 0.000 0.432 94 G N -0.440 108.255 108.800 -0.176 0.000 2.625 94 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 94 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 94 G C 1.641 176.534 174.900 -0.011 0.000 1.132 94 G CA 0.104 45.216 45.100 0.021 0.000 0.782 94 G HN 0.347 nan 8.290 nan 0.000 0.538 95 R N -1.181 119.285 120.500 -0.057 0.000 2.437 95 R HA 0.162 4.502 4.340 0.000 0.000 0.257 95 R C 0.137 176.424 176.300 -0.022 0.000 0.927 95 R CA -0.341 55.737 56.100 -0.037 0.000 1.078 95 R CB 0.252 30.524 30.300 -0.046 0.000 1.161 95 R HN 0.224 nan 8.270 nan 0.000 0.529 96 C N 2.211 121.494 119.300 -0.028 0.000 2.383 96 C HA 0.117 4.577 4.460 0.000 0.000 0.350 96 C C 1.820 176.847 174.990 0.062 0.000 1.173 96 C CA -0.431 58.613 59.018 0.044 0.000 1.645 96 C CB 0.102 27.897 27.740 0.091 0.000 2.221 96 C HN 0.457 nan 8.230 nan 0.000 0.528 97 Q N 2.769 122.599 119.800 0.051 0.000 2.096 97 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 97 Q C 2.064 178.084 176.000 0.033 0.000 0.982 97 Q CA 2.280 58.105 55.803 0.037 0.000 0.850 97 Q CB 0.006 28.761 28.738 0.028 0.000 0.901 97 Q HN 0.913 nan 8.270 nan 0.000 0.422 98 Q N -1.347 118.462 119.800 0.015 0.000 2.084 98 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 98 Q C 2.340 178.323 176.000 -0.028 0.000 0.978 98 Q CA 1.700 57.472 55.803 -0.051 0.000 0.844 98 Q CB -0.396 28.220 28.738 -0.203 0.000 0.898 98 Q HN 0.412 nan 8.270 nan 0.000 0.426 99 C N 0.059 119.386 119.300 0.046 0.000 2.429 99 C HA -0.083 4.377 4.460 0.000 0.000 0.277 99 C C 2.425 177.445 174.990 0.051 0.000 1.262 99 C CA 0.553 59.628 59.018 0.095 0.000 1.733 99 C CB -0.919 26.959 27.740 0.230 0.000 2.010 99 C HN 0.497 nan 8.230 nan 0.000 0.483 100 L N 0.991 122.237 121.223 0.039 0.000 2.141 100 L HA -0.077 4.263 4.340 0.000 0.000 0.209 100 L C 2.259 179.121 176.870 -0.014 0.000 1.094 100 L CA 1.530 56.367 54.840 -0.006 0.000 0.763 100 L CB -0.473 41.588 42.059 0.003 0.000 0.908 100 L HN 0.501 nan 8.230 nan 0.000 0.437 101 I N -5.500 115.099 120.570 0.049 0.000 3.783 101 I HA 0.041 4.211 4.170 0.000 0.000 0.310 101 I C 1.769 177.993 176.117 0.179 0.000 1.274 101 I CA 0.455 61.832 61.300 0.128 0.000 1.294 101 I CB -0.018 38.052 38.000 0.117 0.000 1.051 101 I HN -0.078 nan 8.210 nan 0.000 0.435 102 T N 0.342 114.960 114.554 0.107 0.000 3.045 102 T HA 0.183 4.533 4.350 0.000 0.000 0.239 102 T C 0.815 175.599 174.700 0.140 0.000 1.008 102 T CA -0.030 62.140 62.100 0.117 0.000 1.143 102 T CB -0.200 68.689 68.868 0.037 0.000 0.894 102 T HN 0.224 nan 8.240 nan 0.000 0.451 103 N N 1.976 120.714 118.700 0.063 0.000 2.344 103 N HA 0.358 5.099 4.740 0.000 0.000 0.236 103 N C -0.090 175.434 175.510 0.022 0.000 1.279 103 N CA 0.030 53.099 53.050 0.033 0.000 0.882 103 N CB 0.253 38.736 38.487 -0.006 0.000 1.110 103 N HN 0.404 nan 8.380 nan 0.000 0.436 104 A N 0.388 123.234 122.820 0.043 0.000 2.304 104 A HA 0.359 4.679 4.320 0.000 0.000 0.271 104 A C 0.659 178.179 177.584 -0.107 0.000 1.091 104 A CA -0.399 51.683 52.037 0.076 0.000 0.812 104 A CB 0.288 19.349 19.000 0.101 0.000 1.056 104 A HN 0.561 nan 8.150 nan 0.000 0.489 105 S N -0.059 115.557 115.700 -0.140 0.000 2.603 105 S HA 0.310 4.780 4.470 0.000 0.000 0.268 105 S C 0.433 174.978 174.600 -0.091 0.000 1.317 105 S CA 0.004 58.067 58.200 -0.228 0.000 1.012 105 S CB 0.111 63.156 63.200 -0.258 0.000 0.926 105 S HN 0.936 nan 8.310 nan 0.000 0.539 106 N N 1.217 119.851 118.700 -0.111 0.000 2.387 106 N HA 0.264 5.004 4.740 0.000 0.000 0.259 106 N C -1.535 173.958 175.510 -0.028 0.000 1.369 106 N CA -0.500 52.524 53.050 -0.044 0.000 0.867 106 N CB 0.012 38.475 38.487 -0.040 0.000 1.341 106 N HN 0.301 nan 8.380 nan 0.000 0.495 107 K N 0.398 120.778 120.400 -0.032 0.000 2.378 107 K HA 0.771 5.091 4.320 0.000 0.000 0.252 107 K C -0.747 175.977 176.600 0.207 0.000 0.931 107 K CA -0.547 55.776 56.287 0.060 0.000 0.794 107 K CB 2.455 34.953 32.500 -0.003 0.000 1.181 107 K HN 0.263 nan 8.250 nan 0.000 0.425 108 A N 1.592 124.553 122.820 0.235 0.000 2.302 108 A HA 0.493 4.813 4.320 0.000 0.000 0.285 108 A C -0.193 177.569 177.584 0.296 0.000 1.105 108 A CA -0.420 51.756 52.037 0.231 0.000 0.816 108 A CB 0.438 19.519 19.000 0.135 0.000 1.067 108 A HN 0.690 nan 8.150 nan 0.000 0.489 109 S N 0.094 115.920 115.700 0.209 0.000 2.580 109 S HA 0.375 4.845 4.470 0.000 0.000 0.266 109 S C 1.045 175.602 174.600 -0.072 0.000 1.354 109 S CA 0.099 58.297 58.200 -0.004 0.000 1.008 109 S CB 0.486 63.708 63.200 0.037 0.000 0.898 109 S HN 1.148 nan 8.310 nan 0.000 0.555 110 G N 1.606 110.287 108.800 -0.197 0.000 2.667 110 G HA2 0.360 4.320 3.960 0.000 0.000 0.250 110 G HA3 0.360 4.320 3.960 0.000 0.000 0.250 110 G C -2.598 172.267 174.900 -0.059 0.000 1.212 110 G CA -1.053 43.972 45.100 -0.125 0.000 0.874 110 G HN 0.460 nan 8.290 nan 0.000 0.561 111 P HA 0.144 nan 4.420 nan 0.000 0.271 111 P C 0.699 177.993 177.300 -0.010 0.000 1.216 111 P CA -0.158 62.934 63.100 -0.012 0.000 0.776 111 P CB 0.678 32.372 31.700 -0.009 0.000 0.881 112 I N 0.073 120.647 120.570 0.006 0.000 3.003 112 I HA 0.020 4.190 4.170 0.000 0.000 0.294 112 I C 0.081 176.203 176.117 0.008 0.000 1.237 112 I CA -0.029 61.281 61.300 0.016 0.000 1.417 112 I CB -0.347 37.666 38.000 0.021 0.000 1.340 112 I HN 0.140 nan 8.210 nan 0.000 0.594 113 L N 4.604 125.838 121.223 0.019 0.000 2.379 113 L HA 0.463 4.804 4.340 0.000 0.000 0.269 113 L C 0.166 177.047 176.870 0.018 0.000 1.084 113 L CA -0.690 54.163 54.840 0.021 0.000 0.802 113 L CB 0.710 42.788 42.059 0.031 0.000 1.175 113 L HN 0.588 nan 8.230 nan 0.000 0.448 114 R N 2.253 122.768 120.500 0.025 0.000 2.335 114 R HA 0.386 4.726 4.340 0.000 0.000 0.302 114 R C -2.477 173.906 176.300 0.139 0.000 1.147 114 R CA -2.052 54.058 56.100 0.016 0.000 1.111 114 R CB 0.480 30.709 30.300 -0.119 0.000 1.122 114 R HN 0.284 nan 8.270 nan 0.000 0.557 115 P HA 0.005 nan 4.420 nan 0.000 0.269 115 P C -0.229 177.172 177.300 0.167 0.000 1.217 115 P CA 0.010 63.181 63.100 0.119 0.000 0.783 115 P CB 0.660 32.417 31.700 0.096 0.000 0.898 116 D N 1.049 121.466 120.400 0.028 0.000 2.414 116 D HA 0.036 4.676 4.640 0.000 0.000 0.242 116 D C 0.718 177.026 176.300 0.014 0.000 1.129 116 D CA 0.140 54.076 54.000 -0.107 0.000 0.885 116 D CB 0.451 41.161 40.800 -0.150 0.000 1.198 116 D HN 0.241 nan 8.370 nan 0.000 0.437 117 R N 2.293 122.803 120.500 0.017 0.000 2.585 117 R HA 0.067 4.407 4.340 0.000 0.000 0.275 117 R C -2.153 174.172 176.300 0.042 0.000 1.018 117 R CA -0.912 55.227 56.100 0.065 0.000 1.072 117 R CB 0.120 30.459 30.300 0.065 0.000 0.953 117 R HN 0.120 nan 8.270 nan 0.000 0.419 118 P HA -0.079 nan 4.420 nan 0.000 0.264 118 P C -0.288 177.024 177.300 0.021 0.000 1.183 118 P CA 0.384 63.517 63.100 0.055 0.000 0.763 118 P CB 0.583 32.336 31.700 0.088 0.000 0.807 119 Q N 1.244 121.045 119.800 0.002 0.000 2.224 119 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 119 Q C 0.110 176.099 176.000 -0.018 0.000 0.970 119 Q CA 1.361 57.156 55.803 -0.013 0.000 0.865 119 Q CB 0.070 28.798 28.738 -0.017 0.000 0.922 119 Q HN 0.474 nan 8.270 nan 0.000 0.445 120 K N -0.054 120.337 120.400 -0.014 0.000 2.477 120 K HA 0.377 4.697 4.320 0.000 0.000 0.255 120 K C -2.767 173.804 176.600 -0.048 0.000 0.952 120 K CA -2.325 53.946 56.287 -0.025 0.000 0.826 120 K CB 2.080 34.579 32.500 -0.001 0.000 1.331 120 K HN -0.268 nan 8.250 nan 0.000 0.437 121 P HA -0.022 nan 4.420 nan 0.000 0.266 121 P C -0.489 176.696 177.300 -0.191 0.000 1.193 121 P CA 0.408 63.312 63.100 -0.327 0.000 0.770 121 P CB 0.043 31.422 31.700 -0.534 0.000 0.836 122 F N -1.384 118.641 119.950 0.124 0.000 2.825 122 F HA -0.294 4.233 4.527 0.000 0.000 0.358 122 F C 1.325 177.029 175.800 -0.161 0.000 0.639 122 F CA 0.874 58.839 58.000 -0.058 0.000 1.153 122 F CB -2.034 36.905 39.000 -0.102 0.000 1.610 122 F HN 0.275 nan 8.300 nan 0.000 0.305 123 D N 0.606 121.025 120.400 0.032 0.000 2.097 123 D HA -0.040 4.600 4.640 0.000 0.000 0.197 123 D C 1.047 177.313 176.300 -0.056 0.000 0.984 123 D CA 1.610 55.602 54.000 -0.014 0.000 0.826 123 D CB 0.060 40.861 40.800 0.001 0.000 0.973 123 D HN 0.368 nan 8.370 nan 0.000 0.460 124 K N -0.360 120.033 120.400 -0.012 0.000 2.535 124 K HA 0.224 4.544 4.320 0.000 0.000 0.250 124 K C -1.565 175.117 176.600 0.138 0.000 0.948 124 K CA -0.550 55.696 56.287 -0.069 0.000 0.796 124 K CB 1.374 33.778 32.500 -0.160 0.000 1.216 124 K HN -0.282 nan 8.250 nan 0.000 0.432 125 F N 3.592 123.423 119.950 -0.198 0.000 2.420 125 F HA 0.466 4.993 4.527 -0.000 0.000 0.342 125 F C -0.262 175.347 175.800 -0.318 0.000 1.113 125 F CA -1.071 56.860 58.000 -0.115 0.000 1.059 125 F CB 0.755 39.740 39.000 -0.024 0.000 1.128 125 F HN 0.334 nan 8.300 nan 0.000 0.475 126 F N 4.551 124.592 119.950 0.151 0.000 2.436 126 F HA 0.617 5.144 4.527 0.000 0.000 0.340 126 F C 0.341 176.124 175.800 -0.027 0.000 1.113 126 F CA -0.850 57.178 58.000 0.046 0.000 1.022 126 F CB 1.296 40.280 39.000 -0.026 0.000 1.128 126 F HN 0.272 nan 8.300 nan 0.000 0.466 127 I N -0.363 120.227 120.570 0.034 0.000 2.865 127 I HA 0.875 5.045 4.170 0.000 0.000 0.302 127 I C -1.793 174.174 176.117 -0.250 0.000 1.140 127 I CA -0.698 60.518 61.300 -0.139 0.000 1.021 127 I CB 2.580 40.435 38.000 -0.243 0.000 1.233 127 I HN 0.456 nan 8.210 nan 0.000 0.427 128 D N 2.039 122.334 120.400 -0.174 0.000 2.720 128 D HA 0.404 5.044 4.640 0.000 0.000 0.239 128 D C -2.071 174.210 176.300 -0.032 0.000 1.218 128 D CA -0.267 53.725 54.000 -0.014 0.000 0.748 128 D CB 1.687 42.509 40.800 0.038 0.000 1.387 128 D HN 0.561 nan 8.370 nan 0.000 0.438 129 Y N 0.799 121.241 120.300 0.238 0.000 2.352 129 Y HA 0.631 5.181 4.550 0.000 0.000 0.326 129 Y C 0.248 176.237 175.900 0.148 0.000 1.166 129 Y CA -0.532 57.682 58.100 0.189 0.000 1.182 129 Y CB 1.433 39.980 38.460 0.146 0.000 1.216 129 Y HN 0.212 nan 8.280 nan 0.000 0.474 130 I N 2.070 122.844 120.570 0.341 0.000 2.474 130 I HA 0.732 4.902 4.170 0.000 0.000 0.294 130 I C 0.245 176.472 176.117 0.183 0.000 1.005 130 I CA -0.251 61.152 61.300 0.171 0.000 1.113 130 I CB 1.742 39.753 38.000 0.018 0.000 1.289 130 I HN 0.809 nan 8.210 nan 0.000 0.436 131 G N 6.212 115.040 108.800 0.046 0.000 2.334 131 G HA2 0.031 3.991 3.960 0.000 0.000 0.315 131 G HA3 0.031 3.991 3.960 0.000 0.000 0.315 131 G C -3.149 171.654 174.900 -0.162 0.000 1.284 131 G CA -1.020 43.940 45.100 -0.232 0.000 0.985 131 G HN 0.437 nan 8.290 nan 0.000 0.504 132 P HA 0.504 nan 4.420 nan 0.000 0.271 132 P C 0.036 177.118 177.300 -0.365 0.000 1.216 132 P CA -0.084 62.544 63.100 -0.787 0.000 0.776 132 P CB 0.829 32.238 31.700 -0.484 0.000 0.881 133 L N 3.696 124.725 121.223 -0.323 0.000 2.440 133 L HA 0.515 4.855 4.340 0.000 0.000 0.262 133 L C -2.048 174.848 176.870 0.044 0.000 1.072 133 L CA -2.589 52.152 54.840 -0.165 0.000 0.798 133 L CB 0.269 42.102 42.059 -0.377 0.000 1.307 133 L HN 0.197 nan 8.230 nan 0.000 0.475 134 P HA 0.161 nan 4.420 nan 0.000 0.271 134 P C -2.535 174.954 177.300 0.314 0.000 1.218 134 P CA -1.064 62.150 63.100 0.189 0.000 0.780 134 P CB -0.214 31.590 31.700 0.174 0.000 0.901 135 P HA 0.037 nan 4.420 nan 0.000 0.262 135 P C -0.382 176.939 177.300 0.034 0.000 1.182 135 P CA 0.629 63.801 63.100 0.119 0.000 0.761 135 P CB 0.345 32.068 31.700 0.038 0.000 0.795 136 S N 2.483 118.109 115.700 -0.124 0.000 2.571 136 S HA 0.174 4.644 4.470 0.000 0.000 0.284 136 S C -0.321 174.103 174.600 -0.292 0.000 1.128 136 S CA -0.416 57.569 58.200 -0.359 0.000 0.970 136 S CB 0.387 63.049 63.200 -0.895 0.000 1.039 136 S HN 0.416 nan 8.310 nan 0.000 0.485 137 Q N 2.060 121.702 119.800 -0.262 0.000 2.407 137 Q HA -0.230 4.110 4.340 0.000 0.000 0.277 137 Q C 0.937 176.813 176.000 -0.207 0.000 1.161 137 Q CA 1.337 56.974 55.803 -0.277 0.000 0.924 137 Q CB -2.160 26.215 28.738 -0.605 0.000 1.318 137 Q HN 1.747 nan 8.270 nan 0.000 0.513 138 G N -1.393 107.301 108.800 -0.176 0.000 2.179 138 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 138 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 138 G C -0.267 174.447 174.900 -0.310 0.000 1.010 138 G CA 0.718 45.688 45.100 -0.217 0.000 0.736 138 G HN 0.409 nan 8.290 nan 0.000 0.513 139 Y N -1.527 118.751 120.300 -0.038 0.000 2.457 139 Y HA 0.691 5.241 4.550 0.001 0.000 0.333 139 Y C 1.405 177.490 175.900 0.308 0.000 1.119 139 Y CA -0.843 57.345 58.100 0.147 0.000 1.143 139 Y CB 1.515 40.090 38.460 0.191 0.000 1.230 139 Y HN -0.053 nan 8.280 nan 0.000 0.469 140 L N 0.682 122.248 121.223 0.572 0.000 2.902 140 L HA 0.281 4.621 4.340 0.000 0.000 0.254 140 L C -1.002 175.923 176.870 0.092 0.000 1.115 140 L CA 0.030 55.072 54.840 0.336 0.000 0.947 140 L CB 0.625 42.765 42.059 0.134 0.000 1.369 140 L HN 0.571 nan 8.230 nan 0.000 0.538 141 Y N -0.966 119.561 120.300 0.379 0.000 2.605 141 Y HA 0.564 5.114 4.550 -0.000 0.000 0.343 141 Y C -0.251 175.813 175.900 0.273 0.000 1.036 141 Y CA -1.084 57.152 58.100 0.228 0.000 1.065 141 Y CB 2.138 40.696 38.460 0.162 0.000 1.288 141 Y HN -0.454 nan 8.280 nan 0.000 0.481 142 V N 2.901 123.013 119.914 0.329 0.000 2.459 142 V HA 0.293 4.414 4.120 0.000 0.000 0.295 142 V C -0.745 175.540 176.094 0.318 0.000 1.029 142 V CA -0.802 61.660 62.300 0.270 0.000 0.874 142 V CB 1.629 33.473 31.823 0.035 0.000 0.985 142 V HN 0.503 nan 8.190 nan 0.000 0.438 143 L N 6.589 127.961 121.223 0.247 0.000 2.319 143 L HA 0.508 4.848 4.340 0.000 0.000 0.280 143 L C -0.333 176.567 176.870 0.051 0.000 1.099 143 L CA 0.567 55.352 54.840 -0.092 0.000 0.828 143 L CB 1.181 43.212 42.059 -0.047 0.000 1.150 143 L HN 0.466 nan 8.230 nan 0.000 0.442 144 V N 6.206 126.095 119.914 -0.042 0.000 2.409 144 V HA 0.486 4.606 4.120 0.000 0.000 0.291 144 V C -0.440 175.667 176.094 0.022 0.000 1.020 144 V CA -0.655 61.654 62.300 0.014 0.000 0.848 144 V CB 1.758 33.571 31.823 -0.016 0.000 0.990 144 V HN 0.513 nan 8.190 nan 0.000 0.430 145 V N 5.695 125.671 119.914 0.103 0.000 2.448 145 V HA 0.573 4.694 4.120 0.000 0.000 0.295 145 V C -0.377 175.773 176.094 0.092 0.000 1.025 145 V CA -0.582 61.760 62.300 0.070 0.000 0.859 145 V CB 2.014 33.886 31.823 0.081 0.000 0.988 145 V HN 0.588 nan 8.190 nan 0.000 0.431 146 V N 3.459 123.395 119.914 0.038 0.000 2.483 146 V HA 0.328 4.449 4.120 0.000 0.000 0.297 146 V C -0.403 175.753 176.094 0.103 0.000 1.027 146 V CA -0.686 61.657 62.300 0.072 0.000 0.855 146 V CB 1.943 33.810 31.823 0.074 0.000 0.995 146 V HN 1.001 nan 8.190 nan 0.000 0.424 147 D N 3.725 124.192 120.400 0.112 0.000 2.390 147 D HA 0.331 4.971 4.640 0.000 0.000 0.249 147 D C 1.356 177.794 176.300 0.230 0.000 1.144 147 D CA 0.727 54.852 54.000 0.208 0.000 0.880 147 D CB 1.891 42.810 40.800 0.199 0.000 1.182 147 D HN 0.565 nan 8.370 nan 0.000 0.451 148 G N 3.409 112.398 108.800 0.315 0.000 2.408 148 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 148 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 148 G C 1.260 176.263 174.900 0.172 0.000 1.150 148 G CA 0.261 45.568 45.100 0.346 0.000 0.776 148 G HN 0.536 nan 8.290 nan 0.000 0.542 149 M N 1.665 121.325 119.600 0.100 0.000 2.193 149 M HA -0.029 4.451 4.480 0.000 0.000 0.265 149 M C 2.561 178.867 176.300 0.009 0.000 1.071 149 M CA 2.173 57.494 55.300 0.035 0.000 1.140 149 M CB -0.659 31.933 32.600 -0.013 0.000 1.369 149 M HN 0.366 nan 8.290 nan 0.000 0.423 150 T N -3.777 110.771 114.554 -0.009 0.000 3.039 150 T HA 0.314 4.664 4.350 0.000 0.000 0.250 150 T C 1.522 176.233 174.700 0.017 0.000 1.052 150 T CA 1.067 63.152 62.100 -0.025 0.000 1.125 150 T CB 0.086 68.898 68.868 -0.093 0.000 0.908 150 T HN 0.550 nan 8.240 nan 0.000 0.473 151 G N 0.939 109.757 108.800 0.031 0.000 2.195 151 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 151 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 151 G C -0.057 174.820 174.900 -0.038 0.000 0.984 151 G CA -0.092 45.010 45.100 0.003 0.000 0.633 151 G HN 0.627 nan 8.290 nan 0.000 0.525 152 F N 2.765 122.598 119.950 -0.196 0.000 2.607 152 F HA 0.472 4.999 4.527 0.000 0.000 0.374 152 F C 0.706 176.244 175.800 -0.438 0.000 1.104 152 F CA 1.482 59.267 58.000 -0.358 0.000 1.296 152 F CB 0.815 39.528 39.000 -0.478 0.000 1.085 152 F HN 0.035 nan 8.300 nan 0.000 0.584 153 T N 5.870 119.917 114.554 -0.846 0.000 2.886 153 T HA 0.270 4.620 4.350 0.000 0.000 0.292 153 T C -1.113 173.238 174.700 -0.581 0.000 1.012 153 T CA -0.538 61.282 62.100 -0.465 0.000 0.982 153 T CB 0.978 69.654 68.868 -0.319 0.000 1.018 153 T HN 0.457 nan 8.240 nan 0.000 0.451 154 W N 3.200 124.416 121.300 -0.140 0.000 2.573 154 W HA 0.629 5.289 4.660 0.000 0.000 0.326 154 W C -0.947 175.427 176.519 -0.242 0.000 1.049 154 W CA -0.905 56.345 57.345 -0.159 0.000 1.220 154 W CB 1.360 30.858 29.460 0.063 0.000 1.373 154 W HN 0.310 nan 8.180 nan 0.000 0.507 155 L N 3.417 124.472 121.223 -0.280 0.000 2.362 155 L HA 0.485 4.825 4.340 0.000 0.000 0.275 155 L C -1.382 175.181 176.870 -0.511 0.000 0.998 155 L CA -1.029 53.660 54.840 -0.252 0.000 0.820 155 L CB 1.411 43.364 42.059 -0.178 0.000 1.270 155 L HN 0.288 nan 8.230 nan 0.000 0.415 156 Y N 2.973 123.319 120.300 0.076 0.000 2.373 156 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 156 Y C -2.316 173.662 175.900 0.130 0.000 0.979 156 Y CA -2.488 55.661 58.100 0.081 0.000 1.080 156 Y CB 1.978 40.497 38.460 0.098 0.000 1.190 156 Y HN 0.359 nan 8.280 nan 0.000 0.446 157 P HA 0.166 nan 4.420 nan 0.000 0.276 157 P C -0.398 177.137 177.300 0.391 0.000 1.230 157 P CA -0.081 63.185 63.100 0.276 0.000 0.776 157 P CB 1.547 33.179 31.700 -0.114 0.000 0.888 158 T N -0.924 114.005 114.554 0.624 0.000 2.901 158 T HA 0.403 4.753 4.350 0.000 0.000 0.293 158 T C 0.732 175.829 174.700 0.662 0.000 1.084 158 T CA -0.848 61.631 62.100 0.633 0.000 1.008 158 T CB 1.878 70.997 68.868 0.419 0.000 1.170 158 T HN 0.182 nan 8.240 nan 0.000 0.509 159 K N 0.184 120.813 120.400 0.382 0.000 2.400 159 K HA 0.520 4.841 4.320 0.000 0.000 0.194 159 K C 0.581 177.295 176.600 0.190 0.000 1.033 159 K CA 0.314 56.721 56.287 0.200 0.000 1.021 159 K CB 0.404 32.890 32.500 -0.024 0.000 0.808 159 K HN 0.779 nan 8.250 nan 0.000 0.505 160 A N 1.430 124.265 122.820 0.025 0.000 2.589 160 A HA 0.366 4.686 4.320 0.000 0.000 0.296 160 A C -2.833 174.315 177.584 -0.726 0.000 1.062 160 A CA -1.240 50.591 52.037 -0.345 0.000 0.686 160 A CB 1.156 20.022 19.000 -0.224 0.000 1.282 160 A HN -0.172 nan 8.150 nan 0.000 0.404 161 P HA 0.199 nan 4.420 nan 0.000 0.220 161 P C -0.156 176.563 177.300 -0.968 0.000 1.806 161 P CA 0.195 62.285 63.100 -1.683 0.000 0.976 161 P CB -0.292 30.429 31.700 -1.631 0.000 1.952 162 S N -1.006 114.340 115.700 -0.589 0.000 2.593 162 S HA 0.356 4.826 4.470 0.000 0.000 0.297 162 S C 1.309 175.745 174.600 -0.272 0.000 1.112 162 S CA -0.380 57.605 58.200 -0.359 0.000 1.043 162 S CB 0.794 63.854 63.200 -0.233 0.000 1.054 162 S HN 0.049 nan 8.310 nan 0.000 0.516 163 T N 2.368 116.768 114.554 -0.255 0.000 2.635 163 T HA -0.198 4.152 4.350 0.000 0.000 0.267 163 T C 2.293 176.924 174.700 -0.115 0.000 1.040 163 T CA 2.307 64.288 62.100 -0.199 0.000 1.156 163 T CB -0.876 67.935 68.868 -0.095 0.000 0.863 163 T HN 0.926 nan 8.240 nan 0.000 0.430 164 S N 2.045 117.695 115.700 -0.084 0.000 2.365 164 S HA -0.135 4.336 4.470 0.000 0.000 0.225 164 S C 2.389 176.961 174.600 -0.045 0.000 1.039 164 S CA 1.418 59.588 58.200 -0.049 0.000 1.033 164 S CB -0.689 62.492 63.200 -0.032 0.000 0.887 164 S HN 0.528 nan 8.310 nan 0.000 0.447 165 A N 1.285 124.081 122.820 -0.039 0.000 1.930 165 A HA 0.022 4.342 4.320 0.000 0.000 0.217 165 A C 2.441 180.026 177.584 0.002 0.000 1.175 165 A CA 1.965 54.012 52.037 0.017 0.000 0.627 165 A CB -1.584 17.455 19.000 0.065 0.000 0.815 165 A HN 0.631 nan 8.150 nan 0.000 0.443 166 T N -0.394 114.145 114.554 -0.025 0.000 2.746 166 T HA -0.109 4.241 4.350 0.000 0.000 0.267 166 T C 1.858 176.432 174.700 -0.211 0.000 1.039 166 T CA 1.545 63.600 62.100 -0.075 0.000 1.142 166 T CB -0.377 68.410 68.868 -0.136 0.000 0.866 166 T HN 0.150 nan 8.240 nan 0.000 0.444 167 V N 1.461 121.228 119.914 -0.244 0.000 2.307 167 V HA -0.156 3.964 4.120 0.000 0.000 0.245 167 V C 2.499 178.449 176.094 -0.240 0.000 1.045 167 V CA 1.509 63.547 62.300 -0.437 0.000 1.024 167 V CB -0.461 31.155 31.823 -0.346 0.000 0.651 167 V HN 0.457 nan 8.190 nan 0.000 0.449 168 K N -0.074 120.258 120.400 -0.113 0.000 2.074 168 K HA -0.195 4.125 4.320 0.000 0.000 0.209 168 K C 2.415 178.951 176.600 -0.107 0.000 1.048 168 K CA 1.921 58.178 56.287 -0.050 0.000 0.926 168 K CB -0.328 32.175 32.500 0.005 0.000 0.713 168 K HN 0.377 nan 8.250 nan 0.000 0.444 169 S N 1.172 116.745 115.700 -0.212 0.000 2.357 169 S HA -0.003 4.467 4.470 0.000 0.000 0.221 169 S C 1.921 176.206 174.600 -0.524 0.000 1.031 169 S CA 0.818 58.717 58.200 -0.501 0.000 0.982 169 S CB -0.109 62.721 63.200 -0.617 0.000 0.853 169 S HN 0.186 nan 8.310 nan 0.000 0.458 170 L N 1.778 122.803 121.223 -0.330 0.000 2.201 170 L HA -0.082 4.258 4.340 0.000 0.000 0.212 170 L C 1.988 178.915 176.870 0.096 0.000 1.105 170 L CA 0.641 55.403 54.840 -0.129 0.000 0.775 170 L CB -0.641 41.325 42.059 -0.155 0.000 0.913 170 L HN 0.244 nan 8.230 nan 0.000 0.440 171 N N -0.257 118.500 118.700 0.094 0.000 2.223 171 N HA -0.134 4.606 4.740 0.000 0.000 0.185 171 N C 1.834 177.397 175.510 0.088 0.000 1.016 171 N CA 1.014 54.172 53.050 0.179 0.000 0.863 171 N CB -0.202 38.380 38.487 0.159 0.000 0.983 171 N HN 0.103 nan 8.380 nan 0.000 0.429 172 V N 0.870 120.798 119.914 0.023 0.000 2.346 172 V HA -0.112 4.008 4.120 0.000 0.000 0.244 172 V C 2.244 178.385 176.094 0.078 0.000 1.037 172 V CA 0.864 63.204 62.300 0.066 0.000 1.029 172 V CB -0.465 31.425 31.823 0.111 0.000 0.663 172 V HN 0.212 nan 8.190 nan 0.000 0.454 173 L N 1.267 122.497 121.223 0.011 0.000 2.017 173 L HA -0.139 4.201 4.340 0.000 0.000 0.208 173 L C 2.620 179.460 176.870 -0.050 0.000 1.073 173 L CA 2.916 57.724 54.840 -0.054 0.000 0.745 173 L CB -1.422 40.499 42.059 -0.229 0.000 0.894 173 L HN 0.564 nan 8.230 nan 0.000 0.432 174 T N -3.899 110.661 114.554 0.010 0.000 3.007 174 T HA -0.096 4.254 4.350 0.000 0.000 0.270 174 T C 1.902 176.576 174.700 -0.043 0.000 1.107 174 T CA 1.120 63.211 62.100 -0.015 0.000 1.118 174 T CB -0.836 68.051 68.868 0.032 0.000 0.889 174 T HN 0.387 nan 8.240 nan 0.000 0.506 175 S N 1.662 117.364 115.700 0.003 0.000 2.400 175 S HA -0.104 4.366 4.470 0.000 0.000 0.234 175 S C 1.811 176.403 174.600 -0.014 0.000 1.049 175 S CA 1.397 59.601 58.200 0.006 0.000 1.039 175 S CB -0.404 62.826 63.200 0.050 0.000 0.856 175 S HN 0.434 nan 8.310 nan 0.000 0.465 176 I N 0.619 121.184 120.570 -0.009 0.000 2.277 176 I HA 0.216 4.387 4.170 0.000 0.000 0.243 176 I C 1.051 177.053 176.117 -0.191 0.000 1.094 176 I CA 0.398 61.689 61.300 -0.014 0.000 1.393 176 I CB -1.455 36.622 38.000 0.127 0.000 1.078 176 I HN 0.267 nan 8.210 nan 0.000 0.417 177 A N 0.093 122.715 122.820 -0.331 0.000 2.599 177 A HA 0.586 4.906 4.320 0.000 0.000 0.294 177 A C -1.080 176.218 177.584 -0.477 0.000 1.055 177 A CA -0.532 51.149 52.037 -0.593 0.000 0.683 177 A CB 1.045 19.190 19.000 -1.426 0.000 1.278 177 A HN -0.037 nan 8.150 nan 0.000 0.412 178 I N 2.828 123.149 120.570 -0.415 0.000 2.336 178 I HA 0.408 4.578 4.170 0.000 0.000 0.292 178 I C -2.051 173.844 176.117 -0.370 0.000 0.991 178 I CA -1.645 59.453 61.300 -0.336 0.000 1.227 178 I CB 1.239 39.075 38.000 -0.273 0.000 1.366 178 I HN 0.482 nan 8.210 nan 0.000 0.466 179 P HA 0.356 nan 4.420 nan 0.000 0.282 179 P C 0.185 177.295 177.300 -0.316 0.000 1.259 179 P CA -0.621 62.178 63.100 -0.502 0.000 0.826 179 P CB 1.757 32.771 31.700 -1.144 0.000 1.064 180 K N 0.004 120.274 120.400 -0.216 0.000 2.001 180 K HA 0.038 4.358 4.320 0.000 0.000 0.208 180 K C 0.436 176.961 176.600 -0.125 0.000 1.048 180 K CA 1.228 57.431 56.287 -0.141 0.000 0.932 180 K CB -0.120 32.327 32.500 -0.088 0.000 0.715 180 K HN 0.259 nan 8.250 nan 0.000 0.437 181 V N 1.265 121.092 119.914 -0.145 0.000 2.735 181 V HA 0.355 4.475 4.120 0.000 0.000 0.310 181 V C -0.616 175.365 176.094 -0.188 0.000 1.061 181 V CA -0.811 61.414 62.300 -0.125 0.000 0.913 181 V CB 2.156 33.938 31.823 -0.068 0.000 1.005 181 V HN 0.098 nan 8.190 nan 0.000 0.428 182 I N 2.832 123.295 120.570 -0.178 0.000 2.406 182 I HA 0.425 4.595 4.170 0.000 0.000 0.290 182 I C -0.700 175.272 176.117 -0.241 0.000 0.999 182 I CA -0.487 60.742 61.300 -0.118 0.000 1.124 182 I CB 1.586 39.588 38.000 0.004 0.000 1.289 182 I HN 0.739 nan 8.210 nan 0.000 0.441 183 H N 5.276 124.127 119.070 -0.366 0.000 2.459 183 H HA 0.593 5.149 4.556 0.000 0.000 0.332 183 H C -0.406 174.751 175.328 -0.284 0.000 1.094 183 H CA -0.218 55.605 56.048 -0.376 0.000 1.224 183 H CB 1.229 30.695 29.762 -0.492 0.000 1.449 183 H HN 0.653 nan 8.280 nan 0.000 0.484 184 S N 2.794 118.233 115.700 -0.435 0.000 2.806 184 S HA 0.388 4.858 4.470 0.000 0.000 0.306 184 S C -0.888 173.695 174.600 -0.028 0.000 1.167 184 S CA -0.853 57.187 58.200 -0.267 0.000 0.847 184 S CB 1.618 64.404 63.200 -0.690 0.000 1.216 184 S HN 0.759 nan 8.310 nan 0.000 0.532 185 D N -0.552 119.917 120.400 0.115 0.000 2.478 185 D HA 0.282 4.922 4.640 0.000 0.000 0.263 185 D C 0.071 176.578 176.300 0.345 0.000 1.153 185 D CA -0.661 53.472 54.000 0.222 0.000 1.038 185 D CB 0.162 41.062 40.800 0.166 0.000 1.120 185 D HN 0.605 nan 8.370 nan 0.000 0.564 186 Q N -0.627 119.307 119.800 0.223 0.000 2.225 186 Q HA 0.250 4.590 4.340 0.000 0.000 0.222 186 Q C 0.483 176.549 176.000 0.110 0.000 0.887 186 Q CA -0.416 55.489 55.803 0.170 0.000 0.958 186 Q CB 0.361 29.124 28.738 0.042 0.000 1.058 186 Q HN 0.572 nan 8.270 nan 0.000 0.459 187 G N 0.106 109.014 108.800 0.180 0.000 2.474 187 G HA2 0.091 4.051 3.960 0.000 0.000 0.233 187 G HA3 0.091 4.051 3.960 0.000 0.000 0.233 187 G C 1.021 175.870 174.900 -0.086 0.000 1.278 187 G CA 0.257 45.375 45.100 0.030 0.000 0.861 187 G HN 0.353 nan 8.290 nan 0.000 0.567 188 A N 2.465 125.194 122.820 -0.152 0.000 1.927 188 A HA -0.061 4.260 4.320 0.000 0.000 0.220 188 A C 2.828 180.257 177.584 -0.258 0.000 1.185 188 A CA 2.881 54.818 52.037 -0.167 0.000 0.639 188 A CB -0.848 18.058 19.000 -0.158 0.000 0.820 188 A HN 1.586 nan 8.150 nan 0.000 0.451 189 A N -1.514 121.006 122.820 -0.501 0.000 1.978 189 A HA 0.007 4.327 4.320 0.000 0.000 0.220 189 A C 1.755 178.923 177.584 -0.693 0.000 1.170 189 A CA 1.722 53.346 52.037 -0.689 0.000 0.636 189 A CB -0.638 17.780 19.000 -0.971 0.000 0.810 189 A HN 0.540 nan 8.150 nan 0.000 0.448 190 F N -0.322 119.525 119.950 -0.172 0.000 2.714 190 F HA 0.087 4.614 4.527 0.001 0.000 0.294 190 F C 2.345 178.362 175.800 0.363 0.000 1.120 190 F CA 1.158 59.077 58.000 -0.136 0.000 1.398 190 F CB -0.552 38.463 39.000 0.024 0.000 1.120 190 F HN 0.267 nan 8.300 nan 0.000 0.589 191 T N -3.067 111.656 114.554 0.282 0.000 3.040 191 T HA 0.127 4.477 4.350 0.000 0.000 0.250 191 T C 0.924 175.680 174.700 0.093 0.000 1.058 191 T CA 0.179 62.339 62.100 0.100 0.000 0.988 191 T CB -0.671 68.127 68.868 -0.117 0.000 0.993 191 T HN 0.104 nan 8.240 nan 0.000 0.519 192 S N 1.890 117.660 115.700 0.117 0.000 2.579 192 S HA 0.222 4.692 4.470 0.000 0.000 0.275 192 S C 1.529 176.232 174.600 0.172 0.000 1.345 192 S CA -0.059 58.199 58.200 0.097 0.000 1.031 192 S CB 1.164 64.401 63.200 0.061 0.000 0.892 192 S HN 0.459 nan 8.310 nan 0.000 0.529 193 S N 1.387 117.157 115.700 0.117 0.000 2.436 193 S HA -0.072 4.398 4.470 0.000 0.000 0.228 193 S C 1.675 176.362 174.600 0.146 0.000 1.014 193 S CA 0.836 59.109 58.200 0.122 0.000 0.950 193 S CB -1.294 61.950 63.200 0.074 0.000 0.784 193 S HN 0.799 nan 8.310 nan 0.000 0.504 194 T N 2.155 116.795 114.554 0.144 0.000 2.665 194 T HA -0.072 4.278 4.350 0.000 0.000 0.268 194 T C 1.253 176.106 174.700 0.255 0.000 1.035 194 T CA 1.595 63.791 62.100 0.161 0.000 1.151 194 T CB -0.614 68.327 68.868 0.122 0.000 0.862 194 T HN 0.410 nan 8.240 nan 0.000 0.438 195 F N 2.143 122.161 119.950 0.114 0.000 2.095 195 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 195 F C 2.530 178.490 175.800 0.267 0.000 1.104 195 F CA 0.844 58.948 58.000 0.173 0.000 1.232 195 F CB -0.934 38.160 39.000 0.156 0.000 0.987 195 F HN 0.152 nan 8.300 nan 0.000 0.475 196 A N -0.351 122.611 122.820 0.236 0.000 1.940 196 A HA -0.230 4.090 4.320 0.000 0.000 0.219 196 A C 2.165 179.782 177.584 0.054 0.000 1.176 196 A CA 1.946 54.057 52.037 0.123 0.000 0.631 196 A CB -0.897 18.200 19.000 0.163 0.000 0.814 196 A HN 0.538 nan 8.150 nan 0.000 0.446 197 E N -1.672 118.581 120.200 0.089 0.000 2.031 197 E HA -0.242 4.108 4.350 0.000 0.000 0.193 197 E C 1.746 178.369 176.600 0.039 0.000 0.994 197 E CA 1.350 57.785 56.400 0.059 0.000 0.800 197 E CB -0.282 29.467 29.700 0.082 0.000 0.752 197 E HN 0.845 nan 8.360 nan 0.000 0.447 198 W N 1.329 122.566 121.300 -0.105 0.000 2.321 198 W HA -0.277 4.383 4.660 -0.000 0.000 0.306 198 W C 2.221 178.608 176.519 -0.219 0.000 1.217 198 W CA 2.266 59.525 57.345 -0.143 0.000 1.257 198 W CB -0.244 29.138 29.460 -0.130 0.000 1.145 198 W HN 0.056 nan 8.180 nan 0.000 0.509 199 A N 0.145 122.875 122.820 -0.150 0.000 1.898 199 A HA -0.189 4.131 4.320 0.000 0.000 0.216 199 A C 2.040 179.434 177.584 -0.316 0.000 1.181 199 A CA 1.882 53.720 52.037 -0.331 0.000 0.620 199 A CB -0.873 17.990 19.000 -0.227 0.000 0.819 199 A HN 0.386 nan 8.150 nan 0.000 0.442 200 K N -0.315 119.972 120.400 -0.190 0.000 2.062 200 K HA -0.129 4.191 4.320 0.000 0.000 0.205 200 K C 1.866 178.358 176.600 -0.180 0.000 1.051 200 K CA 1.309 57.512 56.287 -0.139 0.000 0.941 200 K CB -0.168 32.291 32.500 -0.068 0.000 0.719 200 K HN 0.565 nan 8.250 nan 0.000 0.440 201 E N 0.024 120.095 120.200 -0.215 0.000 2.187 201 E HA -0.216 4.135 4.350 0.000 0.000 0.199 201 E C 1.221 177.654 176.600 -0.278 0.000 1.004 201 E CA 1.442 57.705 56.400 -0.228 0.000 0.813 201 E CB 0.122 29.669 29.700 -0.255 0.000 0.736 201 E HN 0.253 nan 8.360 nan 0.000 0.468 202 R N -1.588 118.683 120.500 -0.382 0.000 2.543 202 R HA 0.199 4.540 4.340 0.000 0.000 0.323 202 R C 0.789 176.912 176.300 -0.295 0.000 1.002 202 R CA 0.417 56.288 56.100 -0.382 0.000 1.106 202 R CB 1.216 31.170 30.300 -0.577 0.000 1.280 202 R HN 0.150 nan 8.270 nan 0.000 0.549 203 G N 1.810 110.469 108.800 -0.235 0.000 2.179 203 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 203 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 203 G C 0.091 174.892 174.900 -0.166 0.000 1.010 203 G CA 0.060 45.059 45.100 -0.168 0.000 0.736 203 G HN 0.269 nan 8.290 nan 0.000 0.513 204 I N 0.411 120.851 120.570 -0.215 0.000 2.395 204 I HA 0.340 4.510 4.170 0.000 0.000 0.289 204 I C 0.717 176.777 176.117 -0.094 0.000 1.023 204 I CA -1.026 60.164 61.300 -0.184 0.000 1.350 204 I CB 0.962 38.809 38.000 -0.256 0.000 1.409 204 I HN 0.249 nan 8.210 nan 0.000 0.507 205 H N 6.792 125.771 119.070 -0.151 0.000 2.562 205 H HA 0.478 5.034 4.556 0.000 0.000 0.314 205 H C -1.002 174.242 175.328 -0.139 0.000 1.079 205 H CA -0.325 55.652 56.048 -0.119 0.000 1.349 205 H CB 0.756 30.460 29.762 -0.097 0.000 1.432 205 H HN 0.425 nan 8.280 nan 0.000 0.479 206 L N 4.624 125.477 121.223 -0.616 0.000 2.312 206 L HA 0.349 4.689 4.340 0.000 0.000 0.281 206 L C 0.219 176.532 176.870 -0.927 0.000 1.070 206 L CA -0.364 54.089 54.840 -0.645 0.000 0.805 206 L CB 1.187 43.018 42.059 -0.381 0.000 1.174 206 L HN 0.691 nan 8.230 nan 0.000 0.434 207 E N 2.596 122.270 120.200 -0.876 0.000 2.272 207 E HA 0.522 4.872 4.350 0.000 0.000 0.269 207 E C -1.755 174.302 176.600 -0.905 0.000 0.877 207 E CA -0.595 55.423 56.400 -0.637 0.000 0.755 207 E CB 1.641 31.127 29.700 -0.355 0.000 1.192 207 E HN 0.295 nan 8.360 nan 0.000 0.422 208 F N 1.362 121.129 119.950 -0.305 0.000 2.508 208 F HA 0.377 4.904 4.527 -0.000 0.000 0.325 208 F C 0.537 176.214 175.800 -0.205 0.000 1.090 208 F CA -0.745 57.089 58.000 -0.276 0.000 0.945 208 F CB 2.150 41.097 39.000 -0.088 0.000 1.156 208 F HN 0.281 nan 8.300 nan 0.000 0.463 209 S N 0.431 116.171 115.700 0.066 0.000 2.584 209 S HA 0.205 4.675 4.470 0.000 0.000 0.270 209 S C 0.072 174.803 174.600 0.218 0.000 1.346 209 S CA -0.754 57.601 58.200 0.258 0.000 1.018 209 S CB 0.470 63.879 63.200 0.348 0.000 0.899 209 S HN 0.713 nan 8.310 nan 0.000 0.542 210 T N 1.439 116.117 114.554 0.207 0.000 2.932 210 T HA 0.228 4.578 4.350 0.000 0.000 0.312 210 T C -2.526 172.288 174.700 0.189 0.000 1.071 210 T CA -1.390 60.805 62.100 0.158 0.000 1.128 210 T CB -0.234 68.690 68.868 0.093 0.000 0.984 210 T HN 0.326 nan 8.240 nan 0.000 0.549 211 P HA 0.023 nan 4.420 nan 0.000 0.269 211 P C -0.368 177.123 177.300 0.317 0.000 1.209 211 P CA -0.164 63.064 63.100 0.213 0.000 0.776 211 P CB -0.158 31.696 31.700 0.257 0.000 0.876 212 Y N -1.016 119.368 120.300 0.139 0.000 3.168 212 Y HA -0.243 4.307 4.550 0.000 0.000 0.207 212 Y C 0.667 176.683 175.900 0.193 0.000 1.280 212 Y CA 1.121 59.298 58.100 0.128 0.000 1.235 212 Y CB -2.376 36.135 38.460 0.083 0.000 1.370 212 Y HN 0.578 nan 8.280 nan 0.000 0.537 213 H N 0.500 119.654 119.070 0.139 0.000 2.562 213 H HA 0.164 4.720 4.556 0.000 0.000 0.230 213 H C -2.069 173.316 175.328 0.094 0.000 1.415 213 H CA -1.486 54.635 56.048 0.122 0.000 1.454 213 H CB 1.356 31.196 29.762 0.130 0.000 1.716 213 H HN 0.032 nan 8.280 nan 0.000 0.538 214 P HA -0.139 nan 4.420 nan 0.000 0.222 214 P C 1.046 178.260 177.300 -0.142 0.000 1.147 214 P CA 0.748 63.814 63.100 -0.057 0.000 0.790 214 P CB 0.513 32.187 31.700 -0.042 0.000 0.780 215 Q N 0.161 119.759 119.800 -0.336 0.000 2.197 215 Q HA -0.114 4.226 4.340 0.000 0.000 0.207 215 Q C 2.392 178.311 176.000 -0.135 0.000 0.984 215 Q CA 1.841 57.477 55.803 -0.277 0.000 0.869 215 Q CB -1.120 27.396 28.738 -0.371 0.000 0.906 215 Q HN 0.234 nan 8.270 nan 0.000 0.426 216 S N 0.241 115.935 115.700 -0.009 0.000 2.442 216 S HA -0.124 4.346 4.470 0.000 0.000 0.236 216 S C 1.104 175.685 174.600 -0.031 0.000 1.007 216 S CA 0.866 59.145 58.200 0.132 0.000 0.965 216 S CB -0.010 63.398 63.200 0.348 0.000 0.773 216 S HN 0.390 nan 8.310 nan 0.000 0.504 217 Q N 0.077 119.839 119.800 -0.062 0.000 2.225 217 Q HA 0.222 4.562 4.340 0.000 0.000 0.259 217 Q C 1.650 177.466 176.000 -0.306 0.000 0.872 217 Q CA -0.301 55.399 55.803 -0.172 0.000 1.042 217 Q CB 0.384 29.152 28.738 0.050 0.000 1.142 217 Q HN 0.536 nan 8.270 nan 0.000 0.463 218 G N 1.269 109.880 108.800 -0.316 0.000 2.469 218 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 218 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 218 G C 1.378 176.111 174.900 -0.278 0.000 1.136 218 G CA 0.706 45.657 45.100 -0.249 0.000 0.759 218 G HN 0.270 nan 8.290 nan 0.000 0.562 219 K N -0.548 119.585 120.400 -0.444 0.000 2.044 219 K HA -0.054 4.266 4.320 0.000 0.000 0.210 219 K C 2.534 178.992 176.600 -0.237 0.000 1.049 219 K CA 1.437 57.502 56.287 -0.370 0.000 0.927 219 K CB -0.443 31.743 32.500 -0.523 0.000 0.713 219 K HN 0.198 nan 8.250 nan 0.000 0.443 220 V N 1.099 120.877 119.914 -0.225 0.000 2.488 220 V HA -0.156 3.964 4.120 0.000 0.000 0.246 220 V C 1.833 177.882 176.094 -0.075 0.000 1.046 220 V CA 1.626 63.878 62.300 -0.080 0.000 1.053 220 V CB -0.123 31.709 31.823 0.015 0.000 0.679 220 V HN 0.282 nan 8.190 nan 0.000 0.458 221 E N 0.386 120.531 120.200 -0.092 0.000 2.077 221 E HA -0.232 4.118 4.350 0.000 0.000 0.193 221 E C 2.330 178.887 176.600 -0.071 0.000 0.989 221 E CA 1.373 57.734 56.400 -0.066 0.000 0.800 221 E CB -0.391 29.267 29.700 -0.069 0.000 0.746 221 E HN 0.472 nan 8.360 nan 0.000 0.452 222 R N 1.406 121.851 120.500 -0.091 0.000 2.115 222 R HA -0.079 4.261 4.340 0.000 0.000 0.230 222 R C 1.982 178.237 176.300 -0.076 0.000 1.111 222 R CA 1.371 57.422 56.100 -0.081 0.000 0.976 222 R CB -0.202 30.044 30.300 -0.090 0.000 0.870 222 R HN -0.120 nan 8.270 nan 0.000 0.445 223 K N 0.507 120.858 120.400 -0.081 0.000 2.057 223 K HA -0.012 4.308 4.320 0.000 0.000 0.206 223 K C 1.518 178.074 176.600 -0.074 0.000 1.050 223 K CA 1.591 57.830 56.287 -0.080 0.000 0.935 223 K CB -0.295 32.155 32.500 -0.082 0.000 0.715 223 K HN 0.203 nan 8.250 nan 0.000 0.439 224 N N 0.103 118.766 118.700 -0.063 0.000 2.094 224 N HA -0.188 4.552 4.740 0.000 0.000 0.191 224 N C 1.765 177.237 175.510 -0.063 0.000 1.023 224 N CA 1.505 54.520 53.050 -0.057 0.000 0.857 224 N CB -0.811 37.653 38.487 -0.038 0.000 1.013 224 N HN 0.194 nan 8.380 nan 0.000 0.426 225 S N 0.914 116.579 115.700 -0.058 0.000 2.359 225 S HA -0.161 4.309 4.470 0.000 0.000 0.222 225 S C 1.280 175.844 174.600 -0.061 0.000 1.038 225 S CA 1.494 59.660 58.200 -0.056 0.000 1.051 225 S CB -0.333 62.837 63.200 -0.051 0.000 0.944 225 S HN 0.219 nan 8.310 nan 0.000 0.433 226 D N 0.959 121.321 120.400 -0.064 0.000 2.149 226 D HA -0.076 4.564 4.640 0.000 0.000 0.198 226 D C 1.897 178.153 176.300 -0.073 0.000 0.990 226 D CA 1.116 55.075 54.000 -0.067 0.000 0.839 226 D CB -0.446 40.311 40.800 -0.073 0.000 0.948 226 D HN 0.468 nan 8.370 nan 0.000 0.460 227 I N 0.867 121.388 120.570 -0.082 0.000 2.142 227 I HA -0.265 3.905 4.170 0.000 0.000 0.240 227 I C 2.352 178.416 176.117 -0.088 0.000 1.078 227 I CA 1.250 62.495 61.300 -0.090 0.000 1.343 227 I CB -0.097 37.844 38.000 -0.098 0.000 1.046 227 I HN -0.084 nan 8.210 nan 0.000 0.405 228 K N 0.132 120.478 120.400 -0.089 0.000 2.097 228 K HA -0.196 4.124 4.320 0.000 0.000 0.206 228 K C 2.277 178.838 176.600 -0.065 0.000 1.049 228 K CA 1.144 57.377 56.287 -0.090 0.000 0.933 228 K CB -0.193 32.254 32.500 -0.088 0.000 0.717 228 K HN 0.207 nan 8.250 nan 0.000 0.442 229 R N 0.873 121.339 120.500 -0.057 0.000 2.073 229 R HA -0.141 4.199 4.340 0.000 0.000 0.234 229 R C 2.254 178.530 176.300 -0.040 0.000 1.134 229 R CA 1.092 57.164 56.100 -0.045 0.000 0.952 229 R CB -0.209 30.065 30.300 -0.044 0.000 0.850 229 R HN 0.066 nan 8.270 nan 0.000 0.433 230 L N 1.038 122.234 121.223 -0.046 0.000 2.027 230 L HA -0.081 4.259 4.340 0.000 0.000 0.206 230 L C 2.035 178.889 176.870 -0.026 0.000 1.074 230 L CA 1.572 56.389 54.840 -0.038 0.000 0.745 230 L CB -0.631 41.400 42.059 -0.048 0.000 0.898 230 L HN 0.260 nan 8.230 nan 0.000 0.433 231 L N -1.086 120.119 121.223 -0.030 0.000 2.043 231 L HA -0.295 4.045 4.340 0.000 0.000 0.212 231 L C 2.340 179.211 176.870 0.003 0.000 1.075 231 L CA 1.942 56.779 54.840 -0.006 0.000 0.752 231 L CB -1.044 41.000 42.059 -0.025 0.000 0.891 231 L HN 0.306 nan 8.230 nan 0.000 0.432 232 T N -0.465 114.080 114.554 -0.015 0.000 2.684 232 T HA -0.211 4.139 4.350 0.000 0.000 0.267 232 T C 1.874 176.573 174.700 -0.001 0.000 1.036 232 T CA 1.446 63.541 62.100 -0.008 0.000 1.148 232 T CB -0.113 68.743 68.868 -0.020 0.000 0.863 232 T HN 0.322 nan 8.240 nan 0.000 0.436 233 K N 0.758 121.154 120.400 -0.008 0.000 2.097 233 K HA 0.047 4.367 4.320 0.000 0.000 0.206 233 K C 2.188 178.788 176.600 0.001 0.000 1.049 233 K CA 0.984 57.267 56.287 -0.007 0.000 0.933 233 K CB -0.299 32.193 32.500 -0.014 0.000 0.717 233 K HN 0.301 nan 8.250 nan 0.000 0.442 234 L N 0.616 121.843 121.223 0.006 0.000 2.313 234 L HA -0.065 4.275 4.340 0.000 0.000 0.214 234 L C 1.818 178.703 176.870 0.025 0.000 1.119 234 L CA 0.645 55.493 54.840 0.014 0.000 0.809 234 L CB -0.055 42.014 42.059 0.016 0.000 0.933 234 L HN 0.174 nan 8.230 nan 0.000 0.449 235 L N -1.040 120.201 121.223 0.030 0.000 2.607 235 L HA 0.113 4.453 4.340 0.000 0.000 0.228 235 L C 0.605 177.492 176.870 0.029 0.000 1.123 235 L CA -0.404 54.461 54.840 0.041 0.000 0.890 235 L CB 0.525 42.621 42.059 0.062 0.000 1.103 235 L HN -0.108 nan 8.230 nan 0.000 0.468 236 V N 1.850 121.775 119.914 0.019 0.000 2.539 236 V HA 0.001 4.121 4.120 0.000 0.000 0.300 236 V C 1.488 177.591 176.094 0.014 0.000 1.019 236 V CA 1.420 63.728 62.300 0.013 0.000 1.160 236 V CB -0.086 31.741 31.823 0.007 0.000 0.901 236 V HN 0.696 nan 8.190 nan 0.000 0.481 237 G N 4.586 113.394 108.800 0.014 0.000 2.155 237 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 237 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 237 G C 0.234 175.143 174.900 0.015 0.000 0.983 237 G CA 0.527 45.634 45.100 0.013 0.000 0.676 237 G HN 0.679 nan 8.290 nan 0.000 0.528 238 R N -0.051 120.462 120.500 0.021 0.000 2.912 238 R HA 0.590 4.930 4.340 0.000 0.000 0.262 238 R C -2.383 173.935 176.300 0.030 0.000 1.057 238 R CA -1.810 54.304 56.100 0.024 0.000 0.981 238 R CB 1.315 31.631 30.300 0.026 0.000 1.201 238 R HN 0.108 nan 8.270 nan 0.000 0.484 239 P HA -0.004 nan 4.420 nan 0.000 0.269 239 P C -0.036 177.298 177.300 0.057 0.000 1.215 239 P CA -0.106 63.016 63.100 0.036 0.000 0.780 239 P CB 0.390 32.105 31.700 0.025 0.000 0.898 240 T N -2.839 111.763 114.554 0.080 0.000 4.309 240 T HA 0.322 4.672 4.350 0.000 0.000 0.242 240 T C 0.648 175.451 174.700 0.172 0.000 1.142 240 T CA -0.613 61.571 62.100 0.140 0.000 1.042 240 T CB -1.356 67.611 68.868 0.164 0.000 1.366 240 T HN 0.538 nan 8.240 nan 0.000 0.942 241 K N 2.824 123.280 120.400 0.094 0.000 2.184 241 K HA 0.325 4.645 4.320 0.000 0.000 0.259 241 K C 0.867 177.499 176.600 0.053 0.000 1.119 241 K CA -0.885 55.407 56.287 0.008 0.000 0.991 241 K CB -0.876 31.618 32.500 -0.010 0.000 1.522 241 K HN 0.891 nan 8.250 nan 0.000 0.405 242 W N 0.273 121.623 121.300 0.084 0.000 2.812 242 W HA -0.046 4.615 4.660 0.001 0.000 0.263 242 W C 1.268 177.834 176.519 0.078 0.000 1.284 242 W CA 0.171 57.553 57.345 0.062 0.000 1.430 242 W CB -0.384 29.101 29.460 0.041 0.000 1.088 242 W HN 0.676 nan 8.180 nan 0.000 0.623 243 Y N 3.191 123.193 120.300 -0.497 0.000 2.081 243 Y HA -0.308 4.242 4.550 0.001 0.000 0.280 243 Y C 2.022 177.849 175.900 -0.123 0.000 1.163 243 Y CA 2.706 60.545 58.100 -0.435 0.000 1.135 243 Y CB -0.630 37.483 38.460 -0.578 0.000 0.970 243 Y HN -0.228 nan 8.280 nan 0.000 0.498 244 D N 0.026 120.487 120.400 0.101 0.000 2.263 244 D HA -0.124 4.516 4.640 0.000 0.000 0.208 244 D C 1.951 178.244 176.300 -0.010 0.000 0.971 244 D CA 1.181 55.211 54.000 0.050 0.000 0.867 244 D CB -0.167 40.688 40.800 0.092 0.000 0.929 244 D HN 0.444 nan 8.370 nan 0.000 0.492 245 L N -0.104 121.137 121.223 0.030 0.000 2.446 245 L HA 0.061 4.401 4.340 0.000 0.000 0.219 245 L C 2.316 179.187 176.870 0.002 0.000 1.116 245 L CA -0.043 54.816 54.840 0.031 0.000 0.844 245 L CB 0.071 42.176 42.059 0.076 0.000 0.970 245 L HN 0.035 nan 8.230 nan 0.000 0.457 246 L N 0.646 121.865 121.223 -0.007 0.000 1.997 246 L HA -0.212 4.128 4.340 0.000 0.000 0.216 246 L C -0.103 176.705 176.870 -0.104 0.000 1.074 246 L CA 2.120 56.935 54.840 -0.042 0.000 0.763 246 L CB -1.638 40.380 42.059 -0.069 0.000 0.890 246 L HN 0.261 nan 8.230 nan 0.000 0.434 247 P HA -0.106 nan 4.420 nan 0.000 0.217 247 P C 1.919 179.164 177.300 -0.092 0.000 1.150 247 P CA 0.939 63.969 63.100 -0.116 0.000 0.832 247 P CB 0.087 31.727 31.700 -0.100 0.000 0.787 248 V N -0.434 119.439 119.914 -0.068 0.000 2.295 248 V HA -0.205 3.915 4.120 0.000 0.000 0.246 248 V C 2.456 178.507 176.094 -0.071 0.000 1.049 248 V CA 1.769 64.037 62.300 -0.055 0.000 1.024 248 V CB -1.259 30.545 31.823 -0.031 0.000 0.648 248 V HN -0.030 nan 8.190 nan 0.000 0.447 249 V N -0.333 119.538 119.914 -0.071 0.000 2.295 249 V HA -0.365 3.755 4.120 0.000 0.000 0.246 249 V C 2.460 178.474 176.094 -0.134 0.000 1.049 249 V CA 2.465 64.714 62.300 -0.086 0.000 1.024 249 V CB -0.704 31.078 31.823 -0.069 0.000 0.648 249 V HN 0.631 nan 8.190 nan 0.000 0.447 250 Q N -0.599 119.105 119.800 -0.160 0.000 2.062 250 Q HA -0.310 4.030 4.340 0.000 0.000 0.209 250 Q C 2.266 178.111 176.000 -0.258 0.000 0.996 250 Q CA 2.657 58.317 55.803 -0.238 0.000 0.859 250 Q CB -0.285 28.304 28.738 -0.247 0.000 0.920 250 Q HN 0.551 nan 8.270 nan 0.000 0.415 251 L N 0.275 121.390 121.223 -0.179 0.000 2.056 251 L HA -0.066 4.274 4.340 0.000 0.000 0.207 251 L C 2.205 178.992 176.870 -0.139 0.000 1.078 251 L CA 2.023 56.775 54.840 -0.146 0.000 0.749 251 L CB -0.696 41.312 42.059 -0.085 0.000 0.901 251 L HN 0.294 nan 8.230 nan 0.000 0.433 252 A N -0.321 122.428 122.820 -0.118 0.000 1.865 252 A HA -0.185 4.135 4.320 0.000 0.000 0.217 252 A C 2.237 179.747 177.584 -0.122 0.000 1.191 252 A CA 2.125 54.102 52.037 -0.099 0.000 0.623 252 A CB -0.955 17.999 19.000 -0.078 0.000 0.826 252 A HN 0.480 nan 8.150 nan 0.000 0.444 253 L N -0.439 120.692 121.223 -0.153 0.000 2.017 253 L HA -0.184 4.156 4.340 0.000 0.000 0.208 253 L C 2.170 178.919 176.870 -0.203 0.000 1.073 253 L CA 1.268 56.009 54.840 -0.165 0.000 0.745 253 L CB -0.753 41.201 42.059 -0.175 0.000 0.894 253 L HN 0.366 nan 8.230 nan 0.000 0.432 254 N N 0.304 118.826 118.700 -0.295 0.000 2.348 254 N HA -0.153 4.587 4.740 0.000 0.000 0.185 254 N C 1.094 176.525 175.510 -0.130 0.000 1.019 254 N CA 0.974 53.815 53.050 -0.350 0.000 0.880 254 N CB -0.234 37.839 38.487 -0.691 0.000 0.965 254 N HN 0.429 nan 8.380 nan 0.000 0.437 255 N N -0.248 118.372 118.700 -0.133 0.000 2.214 255 N HA 0.045 4.785 4.740 0.000 0.000 0.214 255 N C -0.449 174.960 175.510 -0.167 0.000 1.132 255 N CA 0.122 53.092 53.050 -0.132 0.000 0.856 255 N CB 0.815 39.221 38.487 -0.136 0.000 1.020 255 N HN 0.002 nan 8.380 nan 0.000 0.509 256 T N 0.902 115.371 114.554 -0.141 0.000 2.856 256 T HA 0.235 4.585 4.350 0.000 0.000 0.292 256 T C -0.118 174.516 174.700 -0.111 0.000 0.980 256 T CA -0.142 61.898 62.100 -0.100 0.000 1.091 256 T CB 0.665 69.494 68.868 -0.065 0.000 0.936 256 T HN -0.016 nan 8.240 nan 0.000 0.503 257 Y N 1.797 122.080 120.300 -0.029 0.000 2.425 257 Y HA 0.228 4.778 4.550 0.000 0.000 0.331 257 Y C 1.214 177.096 175.900 -0.030 0.000 1.157 257 Y CA 0.082 58.168 58.100 -0.024 0.000 1.372 257 Y CB 0.716 39.144 38.460 -0.053 0.000 1.253 257 Y HN 0.522 nan 8.280 nan 0.000 0.536 258 S N 5.645 121.433 115.700 0.147 0.000 2.416 258 S HA 0.220 4.690 4.470 0.000 0.000 0.287 258 S C -1.716 172.925 174.600 0.069 0.000 1.139 258 S CA -1.564 56.685 58.200 0.082 0.000 1.058 258 S CB 0.642 63.886 63.200 0.074 0.000 0.967 258 S HN 0.430 nan 8.310 nan 0.000 0.495 259 P HA -0.116 nan 4.420 nan 0.000 0.217 259 P C 1.524 178.783 177.300 -0.068 0.000 1.148 259 P CA 0.528 63.602 63.100 -0.044 0.000 0.828 259 P CB 0.091 31.753 31.700 -0.062 0.000 0.783 260 V N -0.880 118.990 119.914 -0.073 0.000 2.427 260 V HA -0.159 3.961 4.120 0.000 0.000 0.248 260 V C 1.990 178.053 176.094 -0.051 0.000 1.051 260 V CA 1.629 63.848 62.300 -0.135 0.000 1.048 260 V CB -0.767 30.913 31.823 -0.238 0.000 0.666 260 V HN 0.020 nan 8.190 nan 0.000 0.456 261 L N -0.729 120.520 121.223 0.045 0.000 2.354 261 L HA 0.172 4.512 4.340 0.000 0.000 0.212 261 L C 1.205 178.130 176.870 0.092 0.000 1.091 261 L CA 0.369 55.303 54.840 0.157 0.000 0.828 261 L CB -0.168 42.033 42.059 0.236 0.000 0.973 261 L HN 0.212 nan 8.230 nan 0.000 0.461 262 K N -0.554 119.831 120.400 -0.026 0.000 3.129 262 K HA -0.216 4.104 4.320 0.000 0.000 0.273 262 K C -1.262 175.113 176.600 -0.374 0.000 1.123 262 K CA 0.924 57.077 56.287 -0.223 0.000 0.800 262 K CB -2.401 29.845 32.500 -0.424 0.000 1.238 262 K HN 0.288 nan 8.250 nan 0.000 0.492 263 Y N -0.824 119.661 120.300 0.308 0.000 2.571 263 Y HA 0.316 4.866 4.550 0.000 0.000 0.341 263 Y C 0.751 176.635 175.900 -0.027 0.000 1.076 263 Y CA -0.720 57.490 58.100 0.184 0.000 1.029 263 Y CB 1.613 40.137 38.460 0.106 0.000 1.308 263 Y HN 0.100 nan 8.280 nan 0.000 0.461 264 T N -1.544 112.958 114.554 -0.086 0.000 2.907 264 T HA 0.333 4.683 4.350 0.000 0.000 0.284 264 T C -2.327 172.395 174.700 0.037 0.000 1.004 264 T CA -2.272 59.734 62.100 -0.156 0.000 1.063 264 T CB 1.809 70.484 68.868 -0.323 0.000 0.992 264 T HN 0.269 nan 8.240 nan 0.000 0.483 265 P HA -0.221 nan 4.420 nan 0.000 0.218 265 P C 1.240 178.671 177.300 0.218 0.000 1.154 265 P CA 1.581 64.736 63.100 0.093 0.000 0.872 265 P CB -0.138 31.571 31.700 0.015 0.000 0.790 266 H N -0.358 118.841 119.070 0.215 0.000 2.290 266 H HA -0.166 4.390 4.556 0.000 0.000 0.298 266 H C 2.086 177.529 175.328 0.191 0.000 1.087 266 H CA 2.019 58.266 56.048 0.333 0.000 1.291 266 H CB -0.430 29.524 29.762 0.320 0.000 1.369 266 H HN 0.093 nan 8.280 nan 0.000 0.492 267 Q N -0.025 119.956 119.800 0.302 0.000 2.077 267 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 267 Q C 2.528 178.537 176.000 0.015 0.000 0.989 267 Q CA 1.915 57.836 55.803 0.198 0.000 0.853 267 Q CB -0.098 28.784 28.738 0.239 0.000 0.907 267 Q HN 0.521 nan 8.270 nan 0.000 0.418 268 L N -0.193 121.009 121.223 -0.034 0.000 2.141 268 L HA -0.162 4.178 4.340 0.000 0.000 0.209 268 L C 2.216 178.957 176.870 -0.215 0.000 1.094 268 L CA 0.328 55.089 54.840 -0.132 0.000 0.763 268 L CB -0.279 41.725 42.059 -0.092 0.000 0.908 268 L HN 0.263 nan 8.230 nan 0.000 0.437 269 L N -1.019 120.001 121.223 -0.339 0.000 2.068 269 L HA -0.035 4.305 4.340 0.000 0.000 0.204 269 L C 1.864 178.323 176.870 -0.685 0.000 1.076 269 L CA 1.857 56.296 54.840 -0.668 0.000 0.753 269 L CB -0.242 41.108 42.059 -1.181 0.000 0.910 269 L HN 0.032 nan 8.230 nan 0.000 0.439 270 F N -1.152 118.626 119.950 -0.286 0.000 2.694 270 F HA 0.366 4.893 4.527 0.000 0.000 0.292 270 F C 1.912 177.647 175.800 -0.109 0.000 1.121 270 F CA 0.425 58.288 58.000 -0.227 0.000 1.352 270 F CB -0.031 38.751 39.000 -0.363 0.000 1.107 270 F HN 0.138 nan 8.300 nan 0.000 0.597 271 G N 1.767 110.607 108.800 0.068 0.000 2.189 271 G HA2 -0.347 3.614 3.960 0.000 0.000 0.267 271 G HA3 -0.347 3.614 3.960 0.000 0.000 0.267 271 G C 0.067 175.044 174.900 0.128 0.000 0.975 271 G CA 0.605 45.747 45.100 0.070 0.000 0.644 271 G HN 0.412 nan 8.290 nan 0.000 0.537 272 I N -0.060 120.623 120.570 0.189 0.000 2.722 272 I HA 0.425 4.595 4.170 0.000 0.000 0.292 272 I C -1.261 175.045 176.117 0.315 0.000 1.267 272 I CA -1.057 60.360 61.300 0.195 0.000 1.036 272 I CB 1.539 39.614 38.000 0.125 0.000 1.281 272 I HN -0.078 nan 8.210 nan 0.000 0.423 273 D N 4.614 125.162 120.400 0.247 0.000 2.423 273 D HA 0.202 4.842 4.640 0.000 0.000 0.238 273 D C 0.202 176.556 176.300 0.090 0.000 1.142 273 D CA 0.381 54.465 54.000 0.140 0.000 0.884 273 D CB 1.293 42.112 40.800 0.032 0.000 1.199 273 D HN 0.603 nan 8.370 nan 0.000 0.438 274 S N 1.438 117.089 115.700 -0.082 0.000 2.552 274 S HA 0.118 4.589 4.470 0.000 0.000 0.271 274 S C 0.467 175.022 174.600 -0.075 0.000 1.168 274 S CA -0.735 57.431 58.200 -0.057 0.000 1.026 274 S CB 0.338 63.502 63.200 -0.059 0.000 1.120 274 S HN 0.374 nan 8.310 nan 0.000 0.514 275 N N 1.845 120.510 118.700 -0.058 0.000 3.050 275 N HA 0.219 4.959 4.740 0.000 0.000 0.289 275 N C -0.512 174.967 175.510 -0.052 0.000 1.209 275 N CA -0.087 52.936 53.050 -0.046 0.000 1.154 275 N CB -0.853 37.614 38.487 -0.034 0.000 1.444 275 N HN 0.756 nan 8.380 nan 0.000 0.529 276 T N -0.955 113.562 114.554 -0.062 0.000 2.924 276 T HA 0.613 4.963 4.350 0.000 0.000 0.291 276 T C -2.770 171.926 174.700 -0.007 0.000 1.045 276 T CA -2.139 59.933 62.100 -0.046 0.000 1.015 276 T CB 1.337 70.154 68.868 -0.085 0.000 1.103 276 T HN -0.008 nan 8.240 nan 0.000 0.496 277 P HA 0.252 nan 4.420 nan 0.000 0.265 277 P C -0.171 177.282 177.300 0.256 0.000 1.187 277 P CA 0.096 63.249 63.100 0.089 0.000 0.766 277 P CB -0.358 31.470 31.700 0.213 0.000 0.820 278 F N -1.439 118.511 119.950 -0.000 0.000 3.093 278 F HA -0.261 4.266 4.527 0.000 0.000 0.287 278 F C 1.092 176.910 175.800 0.030 0.000 0.882 278 F CA 0.355 58.366 58.000 0.019 0.000 1.063 278 F CB -2.203 36.816 39.000 0.032 0.000 1.097 278 F HN 0.347 nan 8.300 nan 0.000 0.604 279 A N 0.725 123.605 122.820 0.101 0.000 2.555 279 A HA 0.160 4.480 4.320 0.000 0.000 0.233 279 A C 0.758 178.402 177.584 0.100 0.000 1.060 279 A CA 0.255 52.335 52.037 0.072 0.000 0.759 279 A CB 0.162 19.171 19.000 0.015 0.000 0.995 279 A HN 0.465 nan 8.150 nan 0.000 0.506 280 N N 1.008 119.779 118.700 0.118 0.000 2.499 280 N HA 0.113 4.853 4.740 0.000 0.000 0.281 280 N C 0.153 175.721 175.510 0.097 0.000 1.098 280 N CA -0.129 53.000 53.050 0.132 0.000 0.979 280 N CB 0.892 39.490 38.487 0.185 0.000 1.121 280 N HN 0.676 nan 8.380 nan 0.000 0.466 281 Q N 1.559 121.407 119.800 0.079 0.000 2.217 281 Q HA 0.057 4.397 4.340 0.000 0.000 0.217 281 Q C -0.135 175.900 176.000 0.059 0.000 0.844 281 Q CA -0.202 55.636 55.803 0.059 0.000 0.957 281 Q CB 0.606 29.367 28.738 0.039 0.000 1.127 281 Q HN 0.587 nan 8.270 nan 0.000 0.503 282 D N 1.300 121.743 120.400 0.073 0.000 2.265 282 D HA -0.117 4.523 4.640 0.000 0.000 0.208 282 D C 1.540 177.878 176.300 0.063 0.000 0.977 282 D CA 1.626 55.666 54.000 0.067 0.000 0.871 282 D CB 0.031 40.879 40.800 0.080 0.000 0.925 282 D HN 0.320 nan 8.370 nan 0.000 0.485 283 T N -2.087 112.508 114.554 0.068 0.000 3.215 283 T HA 0.164 4.514 4.350 0.000 0.000 0.271 283 T C 1.449 176.177 174.700 0.047 0.000 1.012 283 T CA -0.424 61.711 62.100 0.059 0.000 0.899 283 T CB -0.016 68.892 68.868 0.068 0.000 1.089 283 T HN -0.145 nan 8.240 nan 0.000 0.552 284 L N 1.881 123.130 121.223 0.042 0.000 2.127 284 L HA 0.020 4.360 4.340 0.000 0.000 0.211 284 L C 1.434 178.320 176.870 0.027 0.000 1.089 284 L CA 1.762 56.621 54.840 0.033 0.000 0.757 284 L CB -0.476 41.600 42.059 0.028 0.000 0.899 284 L HN 0.262 nan 8.230 nan 0.000 0.434 285 D N -1.285 119.131 120.400 0.027 0.000 2.350 285 D HA 0.136 4.776 4.640 0.000 0.000 0.213 285 D C 0.717 177.031 176.300 0.023 0.000 1.031 285 D CA 0.147 54.160 54.000 0.023 0.000 0.861 285 D CB 0.254 41.066 40.800 0.021 0.000 0.926 285 D HN 0.243 nan 8.370 nan 0.000 0.520 286 L N 1.242 122.482 121.223 0.028 0.000 2.418 286 L HA 0.209 4.549 4.340 0.000 0.000 0.265 286 L C 1.291 178.176 176.870 0.025 0.000 1.143 286 L CA -0.553 54.303 54.840 0.027 0.000 0.809 286 L CB 0.743 42.821 42.059 0.032 0.000 1.124 286 L HN -0.081 nan 8.230 nan 0.000 0.456 287 T N -1.525 113.042 114.554 0.022 0.000 2.766 287 T HA 0.079 4.429 4.350 0.000 0.000 0.295 287 T C 1.033 175.747 174.700 0.024 0.000 1.024 287 T CA -0.523 61.590 62.100 0.021 0.000 1.018 287 T CB 1.115 69.993 68.868 0.017 0.000 1.002 287 T HN 0.603 nan 8.240 nan 0.000 0.532 288 R N 0.621 121.135 120.500 0.024 0.000 2.091 288 R HA -0.112 4.228 4.340 0.000 0.000 0.238 288 R C 2.284 178.599 176.300 0.026 0.000 1.136 288 R CA 2.173 58.289 56.100 0.027 0.000 0.959 288 R CB -1.112 29.204 30.300 0.026 0.000 0.856 288 R HN 0.940 nan 8.270 nan 0.000 0.437 289 E N -0.003 120.209 120.200 0.021 0.000 2.077 289 E HA -0.197 4.153 4.350 0.000 0.000 0.193 289 E C 1.680 178.291 176.600 0.018 0.000 0.989 289 E CA 1.705 58.115 56.400 0.018 0.000 0.800 289 E CB 0.010 29.719 29.700 0.014 0.000 0.746 289 E HN 0.524 nan 8.360 nan 0.000 0.452 290 E N 0.146 120.357 120.200 0.019 0.000 2.106 290 E HA -0.204 4.146 4.350 0.000 0.000 0.192 290 E C 2.040 178.654 176.600 0.024 0.000 0.984 290 E CA 0.942 57.355 56.400 0.021 0.000 0.806 290 E CB -0.022 29.691 29.700 0.022 0.000 0.750 290 E HN 0.284 nan 8.360 nan 0.000 0.458 291 E N 0.699 120.916 120.200 0.029 0.000 2.051 291 E HA -0.169 4.181 4.350 0.000 0.000 0.192 291 E C 2.049 178.665 176.600 0.028 0.000 0.991 291 E CA 0.715 57.136 56.400 0.035 0.000 0.799 291 E CB 0.050 29.775 29.700 0.042 0.000 0.748 291 E HN 0.210 nan 8.360 nan 0.000 0.449 292 L N 0.181 121.418 121.223 0.024 0.000 2.201 292 L HA -0.140 4.200 4.340 0.000 0.000 0.212 292 L C 2.609 179.483 176.870 0.006 0.000 1.105 292 L CA 0.750 55.600 54.840 0.016 0.000 0.775 292 L CB -0.300 41.770 42.059 0.018 0.000 0.913 292 L HN 0.164 nan 8.230 nan 0.000 0.440 293 S N 0.312 116.018 115.700 0.010 0.000 2.362 293 S HA -0.144 4.326 4.470 0.000 0.000 0.221 293 S C 1.892 176.495 174.600 0.004 0.000 1.032 293 S CA 0.882 59.086 58.200 0.006 0.000 0.973 293 S CB -0.083 63.123 63.200 0.010 0.000 0.849 293 S HN 0.323 nan 8.310 nan 0.000 0.465 294 L N 1.553 122.783 121.223 0.011 0.000 2.093 294 L HA 0.131 4.471 4.340 0.000 0.000 0.208 294 L C 2.099 178.964 176.870 -0.008 0.000 1.085 294 L CA 1.506 56.353 54.840 0.013 0.000 0.755 294 L CB -0.732 41.346 42.059 0.030 0.000 0.904 294 L HN 0.447 nan 8.230 nan 0.000 0.435 295 L N -0.329 120.884 121.223 -0.017 0.000 2.012 295 L HA -0.262 4.078 4.340 0.000 0.000 0.210 295 L C 2.467 179.298 176.870 -0.065 0.000 1.073 295 L CA 1.924 56.732 54.840 -0.054 0.000 0.748 295 L CB -0.699 41.336 42.059 -0.041 0.000 0.891 295 L HN 0.424 nan 8.230 nan 0.000 0.431 296 Q N -0.928 118.849 119.800 -0.038 0.000 2.181 296 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 296 Q C 2.131 178.111 176.000 -0.033 0.000 0.980 296 Q CA 1.702 57.484 55.803 -0.035 0.000 0.862 296 Q CB -0.092 28.634 28.738 -0.020 0.000 0.905 296 Q HN 0.542 nan 8.270 nan 0.000 0.429 297 E N 0.905 121.090 120.200 -0.024 0.000 2.028 297 E HA -0.138 4.212 4.350 0.000 0.000 0.191 297 E C 1.634 178.220 176.600 -0.023 0.000 0.988 297 E CA 1.123 57.516 56.400 -0.013 0.000 0.799 297 E CB -0.236 29.467 29.700 0.004 0.000 0.755 297 E HN 0.328 nan 8.360 nan 0.000 0.447 298 I N 0.358 120.896 120.570 -0.053 0.000 2.194 298 I HA -0.323 3.847 4.170 0.000 0.000 0.246 298 I C 2.529 178.574 176.117 -0.120 0.000 1.093 298 I CA 1.460 62.693 61.300 -0.112 0.000 1.355 298 I CB -0.248 37.571 38.000 -0.301 0.000 1.046 298 I HN 0.071 nan 8.210 nan 0.000 0.413 299 R N 0.009 120.440 120.500 -0.115 0.000 2.148 299 R HA -0.129 4.211 4.340 0.000 0.000 0.227 299 R C 2.255 178.529 176.300 -0.044 0.000 1.103 299 R CA 1.873 57.919 56.100 -0.090 0.000 0.983 299 R CB -0.412 29.837 30.300 -0.085 0.000 0.874 299 R HN 0.539 nan 8.270 nan 0.000 0.451 300 T N -2.711 111.825 114.554 -0.030 0.000 3.057 300 T HA -0.002 4.348 4.350 0.000 0.000 0.254 300 T C 1.427 176.128 174.700 0.001 0.000 1.094 300 T CA 0.641 62.732 62.100 -0.016 0.000 1.088 300 T CB 0.242 69.100 68.868 -0.016 0.000 0.934 300 T HN 0.131 nan 8.240 nan 0.000 0.497 301 S N 0.895 116.606 115.700 0.017 0.000 2.537 301 S HA 0.463 4.933 4.470 0.000 0.000 0.246 301 S C 0.138 174.790 174.600 0.088 0.000 1.036 301 S CA -0.895 57.334 58.200 0.048 0.000 1.041 301 S CB -0.810 62.423 63.200 0.055 0.000 0.799 301 S HN 0.449 nan 8.310 nan 0.000 0.456 302 L N 2.138 123.412 121.223 0.086 0.000 2.395 302 L HA 0.400 4.740 4.340 0.000 0.000 0.269 302 L C 0.503 177.479 176.870 0.177 0.000 1.133 302 L CA -1.234 53.694 54.840 0.148 0.000 0.812 302 L CB 0.271 42.406 42.059 0.128 0.000 1.125 302 L HN 0.405 nan 8.230 nan 0.000 0.452 303 Y N 3.060 123.418 120.300 0.096 0.000 2.895 303 Y HA -0.125 4.425 4.550 0.000 0.000 0.334 303 Y C -0.141 175.831 175.900 0.120 0.000 1.261 303 Y CA 0.409 58.560 58.100 0.085 0.000 1.560 303 Y CB -0.167 38.326 38.460 0.054 0.000 1.253 303 Y HN 0.401 nan 8.280 nan 0.000 0.582 304 H N 8.849 127.532 119.070 -0.644 0.000 2.646 304 H HA 0.347 4.903 4.556 0.000 0.000 0.328 304 H C -2.538 172.259 175.328 -0.886 0.000 0.998 304 H CA -2.291 53.358 56.048 -0.665 0.000 1.225 304 H CB 1.646 31.241 29.762 -0.279 0.000 1.457 304 H HN 0.604 nan 8.280 nan 0.000 0.505 305 P HA 0.040 nan 4.420 nan 0.000 0.275 305 P C -0.621 176.402 177.300 -0.461 0.000 1.228 305 P CA -0.367 62.317 63.100 -0.693 0.000 0.786 305 P CB 1.173 32.654 31.700 -0.365 0.000 0.927 306 S N 0.189 115.777 115.700 -0.187 0.000 2.549 306 S HA 0.312 4.782 4.470 0.000 0.000 0.297 306 S C 0.179 174.748 174.600 -0.052 0.000 1.115 306 S CA -0.686 57.465 58.200 -0.082 0.000 1.059 306 S CB 0.874 64.061 63.200 -0.021 0.000 1.046 306 S HN 0.591 nan 8.310 nan 0.000 0.506 307 T N 3.958 118.495 114.554 -0.029 0.000 2.849 307 T HA 0.183 4.533 4.350 0.000 0.000 0.289 307 T C -1.781 172.914 174.700 -0.009 0.000 1.010 307 T CA -0.743 61.347 62.100 -0.016 0.000 1.161 307 T CB -0.633 68.232 68.868 -0.004 0.000 0.989 307 T HN 0.663 nan 8.240 nan 0.000 0.523 308 P HA 0.366 nan 4.420 nan 0.000 0.274 308 P C -2.569 174.733 177.300 0.003 0.000 1.256 308 P CA -1.564 61.536 63.100 0.001 0.000 0.795 308 P CB -0.518 31.183 31.700 0.002 0.000 1.038 309 P HA 0.118 nan 4.420 nan 0.000 0.269 309 P C -0.442 176.863 177.300 0.007 0.000 1.209 309 P CA -0.073 63.031 63.100 0.007 0.000 0.776 309 P CB 0.213 31.919 31.700 0.009 0.000 0.876 310 A N 2.698 125.522 122.820 0.006 0.000 2.425 310 A HA 0.365 4.685 4.320 0.000 0.000 0.249 310 A C 0.929 178.523 177.584 0.016 0.000 1.084 310 A CA -0.137 51.904 52.037 0.007 0.000 0.781 310 A CB -0.468 18.534 19.000 0.003 0.000 1.019 310 A HN 0.665 nan 8.150 nan 0.000 0.490 311 S N 1.610 117.324 115.700 0.023 0.000 2.584 311 S HA 0.168 4.638 4.470 0.000 0.000 0.270 311 S C 1.215 175.835 174.600 0.033 0.000 1.346 311 S CA 0.091 58.310 58.200 0.031 0.000 1.018 311 S CB 0.704 63.929 63.200 0.041 0.000 0.899 311 S HN 1.539 nan 8.310 nan 0.000 0.542 312 S N 1.495 117.214 115.700 0.033 0.000 2.507 312 S HA 0.028 4.498 4.470 0.000 0.000 0.235 312 S C 0.974 175.598 174.600 0.040 0.000 0.988 312 S CA 0.239 58.458 58.200 0.032 0.000 0.944 312 S CB -0.482 62.734 63.200 0.026 0.000 0.762 312 S HN 0.791 nan 8.310 nan 0.000 0.526 313 R N 1.944 122.476 120.500 0.052 0.000 2.776 313 R HA 0.255 4.595 4.340 0.000 0.000 0.391 313 R C -0.458 175.907 176.300 0.108 0.000 1.116 313 R CA -0.023 56.117 56.100 0.067 0.000 1.056 313 R CB 0.874 31.206 30.300 0.053 0.000 1.369 313 R HN 0.503 nan 8.270 nan 0.000 0.590 314 S N 0.460 116.223 115.700 0.104 0.000 2.632 314 S HA 0.441 4.911 4.470 0.000 0.000 0.267 314 S C 0.037 174.757 174.600 0.199 0.000 1.276 314 S CA -0.722 57.558 58.200 0.133 0.000 0.998 314 S CB 1.061 64.285 63.200 0.040 0.000 0.953 314 S HN 0.435 nan 8.310 nan 0.000 0.547 315 W N 0.259 121.561 121.300 0.003 0.000 2.882 315 W HA 0.719 5.379 4.660 0.000 0.000 0.345 315 W C -1.366 175.156 176.519 0.004 0.000 1.125 315 W CA -1.124 56.219 57.345 -0.003 0.000 1.167 315 W CB 0.883 30.334 29.460 -0.015 0.000 1.431 315 W HN 0.882 nan 8.180 nan 0.000 0.543 316 S N 1.774 117.465 115.700 -0.015 0.000 2.557 316 S HA 0.556 5.027 4.470 0.000 0.000 0.291 316 S C -2.512 172.044 174.600 -0.073 0.000 1.116 316 S CA -1.402 56.637 58.200 -0.268 0.000 0.992 316 S CB 1.902 65.020 63.200 -0.137 0.000 1.028 316 S HN 0.345 nan 8.310 nan 0.000 0.484 317 P HA 0.254 nan 4.420 nan 0.000 0.267 317 P C -0.832 176.502 177.300 0.057 0.000 1.205 317 P CA -0.213 62.913 63.100 0.043 0.000 0.765 317 P CB 0.719 32.380 31.700 -0.064 0.000 0.828 318 V N 4.277 124.258 119.914 0.112 0.000 2.769 318 V HA 0.158 4.278 4.120 0.000 0.000 0.312 318 V C 0.400 176.536 176.094 0.069 0.000 1.061 318 V CA -1.029 61.313 62.300 0.071 0.000 0.931 318 V CB 2.464 34.330 31.823 0.072 0.000 1.010 318 V HN 0.296 nan 8.190 nan 0.000 0.433 319 V N 4.079 124.022 119.914 0.048 0.000 2.617 319 V HA 0.386 4.507 4.120 0.000 0.000 0.304 319 V C 1.451 177.571 176.094 0.044 0.000 1.040 319 V CA 1.718 64.045 62.300 0.044 0.000 1.149 319 V CB 0.146 31.988 31.823 0.032 0.000 0.914 319 V HN 1.350 nan 8.190 nan 0.000 0.487 320 G N 3.021 111.848 108.800 0.045 0.000 2.213 320 G HA2 -0.249 3.712 3.960 0.000 0.000 0.236 320 G HA3 -0.249 3.712 3.960 0.000 0.000 0.236 320 G C 0.320 175.244 174.900 0.041 0.000 0.991 320 G CA 0.340 45.463 45.100 0.039 0.000 0.629 320 G HN 0.793 nan 8.290 nan 0.000 0.517 321 Q N 0.448 120.281 119.800 0.055 0.000 2.373 321 Q HA 0.563 4.903 4.340 0.000 0.000 0.255 321 Q C 0.273 176.300 176.000 0.045 0.000 0.980 321 Q CA -0.457 55.379 55.803 0.054 0.000 0.882 321 Q CB 0.361 29.153 28.738 0.090 0.000 1.249 321 Q HN 0.422 nan 8.270 nan 0.000 0.438 322 L N 4.808 126.040 121.223 0.015 0.000 2.290 322 L HA 0.388 4.728 4.340 0.000 0.000 0.284 322 L C -0.277 176.573 176.870 -0.034 0.000 1.078 322 L CA -0.548 54.292 54.840 0.000 0.000 0.815 322 L CB 0.904 42.955 42.059 -0.015 0.000 1.162 322 L HN 0.525 nan 8.230 nan 0.000 0.435 323 V N 1.142 121.051 119.914 -0.008 0.000 3.159 323 V HA 0.590 4.710 4.120 0.000 0.000 0.308 323 V C -1.099 175.009 176.094 0.023 0.000 1.190 323 V CA -0.867 61.413 62.300 -0.034 0.000 1.037 323 V CB 2.196 34.063 31.823 0.074 0.000 1.060 323 V HN 0.770 nan 8.190 nan 0.000 0.437 324 Q N 0.868 120.685 119.800 0.030 0.000 2.337 324 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 324 Q C -0.998 175.241 176.000 0.399 0.000 1.043 324 Q CA -0.467 55.442 55.803 0.178 0.000 0.794 324 Q CB 3.081 31.887 28.738 0.114 0.000 1.281 324 Q HN 0.889 nan 8.270 nan 0.000 0.446 325 E N 2.155 122.589 120.200 0.390 0.000 2.373 325 E HA 0.073 4.423 4.350 0.000 0.000 0.267 325 E C -0.522 176.313 176.600 0.390 0.000 1.032 325 E CA -0.290 56.346 56.400 0.393 0.000 0.889 325 E CB 0.898 30.784 29.700 0.309 0.000 0.984 325 E HN 0.319 nan 8.360 nan 0.000 0.425 326 R N 3.088 123.626 120.500 0.064 0.000 2.442 326 R HA 0.106 4.446 4.340 0.000 0.000 0.291 326 R C -0.795 175.258 176.300 -0.412 0.000 1.069 326 R CA -0.473 55.278 56.100 -0.581 0.000 1.022 326 R CB 0.625 30.533 30.300 -0.654 0.000 0.976 326 R HN 0.307 nan 8.270 nan 0.000 0.443 327 V N 4.746 124.274 119.914 -0.642 0.000 2.637 327 V HA 0.043 4.164 4.120 0.000 0.000 0.296 327 V C 1.225 177.053 176.094 -0.444 0.000 1.046 327 V CA 0.639 62.573 62.300 -0.609 0.000 1.066 327 V CB 1.166 32.615 31.823 -0.624 0.000 0.968 327 V HN 1.055 nan 8.190 nan 0.000 0.483 328 A N 5.188 127.772 122.820 -0.395 0.000 1.903 328 A HA 0.128 4.448 4.320 0.000 0.000 0.213 328 A C 1.315 178.611 177.584 -0.480 0.000 1.185 328 A CA 0.704 52.380 52.037 -0.601 0.000 0.628 328 A CB 0.044 18.488 19.000 -0.927 0.000 0.830 328 A HN 0.750 nan 8.150 nan 0.000 0.446 329 R N 0.288 120.602 120.500 -0.310 0.000 2.639 329 R HA 0.306 4.646 4.340 0.000 0.000 0.273 329 R C -2.982 173.230 176.300 -0.147 0.000 1.732 329 R CA -1.393 54.595 56.100 -0.186 0.000 1.586 329 R CB 0.856 31.091 30.300 -0.109 0.000 1.263 329 R HN 0.225 nan 8.270 nan 0.000 0.615 330 P HA 0.131 nan 4.420 nan 0.000 0.271 330 P C -0.261 176.984 177.300 -0.092 0.000 1.220 330 P CA -0.207 62.807 63.100 -0.144 0.000 0.768 330 P CB 1.080 32.680 31.700 -0.168 0.000 0.848 331 A N 2.922 125.699 122.820 -0.070 0.000 2.327 331 A HA 0.288 4.609 4.320 0.000 0.000 0.255 331 A C 0.713 178.273 177.584 -0.041 0.000 1.099 331 A CA -0.233 51.776 52.037 -0.046 0.000 0.801 331 A CB -0.161 18.819 19.000 -0.034 0.000 1.062 331 A HN 0.497 nan 8.150 nan 0.000 0.496 332 S N -0.739 114.943 115.700 -0.029 0.000 2.549 332 S HA 0.271 4.741 4.470 0.000 0.000 0.286 332 S C 0.751 175.338 174.600 -0.022 0.000 1.314 332 S CA 0.351 58.537 58.200 -0.023 0.000 1.062 332 S CB -0.736 62.454 63.200 -0.016 0.000 0.865 332 S HN 1.030 nan 8.310 nan 0.000 0.498 333 L N 1.936 123.146 121.223 -0.020 0.000 3.976 333 L HA -0.223 4.117 4.340 0.000 0.000 0.418 333 L C 0.126 176.983 176.870 -0.021 0.000 1.177 333 L CA 0.449 55.278 54.840 -0.018 0.000 0.968 333 L CB -1.326 40.725 42.059 -0.013 0.000 1.933 333 L HN 0.527 nan 8.230 nan 0.000 0.976 334 R N -0.099 120.383 120.500 -0.030 0.000 2.711 334 R HA 0.632 4.972 4.340 0.000 0.000 0.284 334 R C -2.105 174.169 176.300 -0.042 0.000 0.968 334 R CA -2.147 53.932 56.100 -0.035 0.000 0.924 334 R CB 0.593 30.868 30.300 -0.042 0.000 1.162 334 R HN -0.220 nan 8.270 nan 0.000 0.465 335 P HA 0.176 nan 4.420 nan 0.000 0.268 335 P C 0.237 177.488 177.300 -0.082 0.000 1.208 335 P CA -0.194 62.898 63.100 -0.014 0.000 0.777 335 P CB 0.696 32.410 31.700 0.023 0.000 0.875 336 R N -0.001 120.452 120.500 -0.078 0.000 2.300 336 R HA 0.151 4.492 4.340 0.000 0.000 0.199 336 R C -0.343 175.575 176.300 -0.636 0.000 0.920 336 R CA 0.479 56.382 56.100 -0.328 0.000 1.046 336 R CB -0.038 30.072 30.300 -0.318 0.000 0.984 336 R HN 0.532 nan 8.270 nan 0.000 0.493 337 W N 0.012 121.236 121.300 -0.126 0.000 2.702 337 W HA 0.373 5.034 4.660 0.001 0.000 0.331 337 W C 0.221 176.672 176.519 -0.113 0.000 1.049 337 W CA -0.841 56.434 57.345 -0.116 0.000 1.230 337 W CB 0.710 30.142 29.460 -0.046 0.000 1.408 337 W HN -0.038 nan 8.180 nan 0.000 0.492 338 H N 1.397 120.587 119.070 0.200 0.000 2.730 338 H HA 0.139 4.695 4.556 0.000 0.000 0.376 338 H C 0.351 175.782 175.328 0.172 0.000 1.299 338 H CA 0.039 56.172 56.048 0.142 0.000 1.447 338 H CB 0.648 30.465 29.762 0.092 0.000 1.493 338 H HN 0.190 nan 8.280 nan 0.000 0.619 339 K N 1.451 122.039 120.400 0.313 0.000 2.455 339 K HA 0.012 4.332 4.320 0.000 0.000 0.269 339 K C -2.134 174.590 176.600 0.208 0.000 0.972 339 K CA -0.851 55.581 56.287 0.241 0.000 0.938 339 K CB -0.314 32.369 32.500 0.305 0.000 0.931 339 K HN 0.360 nan 8.250 nan 0.000 0.507 340 P HA -0.011 nan 4.420 nan 0.000 0.270 340 P C -0.895 176.470 177.300 0.108 0.000 1.223 340 P CA 0.013 63.169 63.100 0.093 0.000 0.785 340 P CB 0.967 32.696 31.700 0.047 0.000 0.923 341 S N -0.642 115.105 115.700 0.079 0.000 2.752 341 S HA 0.725 5.195 4.470 0.000 0.000 0.284 341 S C -1.155 173.481 174.600 0.059 0.000 1.189 341 S CA -0.702 57.541 58.200 0.072 0.000 0.835 341 S CB 1.070 64.304 63.200 0.057 0.000 1.192 341 S HN 0.288 nan 8.310 nan 0.000 0.506 342 T N 1.211 115.798 114.554 0.055 0.000 2.824 342 T HA 0.556 4.907 4.350 0.000 0.000 0.282 342 T C -0.515 174.219 174.700 0.056 0.000 0.993 342 T CA -0.616 61.515 62.100 0.051 0.000 0.967 342 T CB 1.430 70.324 68.868 0.043 0.000 0.960 342 T HN 0.628 nan 8.240 nan 0.000 0.441 343 V N 5.122 125.075 119.914 0.066 0.000 2.421 343 V HA 0.084 4.205 4.120 0.000 0.000 0.271 343 V C 1.406 177.531 176.094 0.051 0.000 1.031 343 V CA 0.111 62.453 62.300 0.069 0.000 1.032 343 V CB -0.612 31.263 31.823 0.088 0.000 1.009 343 V HN 0.817 nan 8.190 nan 0.000 0.477 344 L N 3.126 124.375 121.223 0.043 0.000 2.022 344 L HA 0.125 4.465 4.340 0.000 0.000 0.204 344 L C 1.266 178.156 176.870 0.032 0.000 1.076 344 L CA 1.262 56.122 54.840 0.034 0.000 0.749 344 L CB -0.108 41.969 42.059 0.030 0.000 0.903 344 L HN 0.499 nan 8.230 nan 0.000 0.439 345 K N -0.310 120.109 120.400 0.032 0.000 2.375 345 K HA 0.450 4.770 4.320 0.000 0.000 0.249 345 K C -1.277 175.340 176.600 0.028 0.000 0.942 345 K CA -0.538 55.765 56.287 0.028 0.000 0.806 345 K CB 2.428 34.943 32.500 0.025 0.000 1.227 345 K HN -0.253 nan 8.250 nan 0.000 0.430 346 V N 6.742 126.668 119.914 0.020 0.000 2.240 346 V HA 0.108 4.228 4.120 0.000 0.000 0.265 346 V C 1.307 177.406 176.094 0.008 0.000 1.073 346 V CA -0.353 61.953 62.300 0.011 0.000 0.857 346 V CB 0.292 32.116 31.823 0.002 0.000 1.114 346 V HN 0.856 nan 8.190 nan 0.000 0.469 347 L N 2.366 123.598 121.223 0.014 0.000 2.051 347 L HA -0.159 4.181 4.340 0.000 0.000 0.214 347 L C 1.039 177.916 176.870 0.012 0.000 1.076 347 L CA 1.795 56.646 54.840 0.018 0.000 0.758 347 L CB -0.366 41.710 42.059 0.029 0.000 0.890 347 L HN 0.934 nan 8.230 nan 0.000 0.433 348 N N -4.363 114.338 118.700 0.001 0.000 3.179 348 N HA 0.206 4.946 4.740 0.000 0.000 0.250 348 N C -2.641 172.849 175.510 -0.033 0.000 1.507 348 N CA -1.430 51.615 53.050 -0.009 0.000 0.883 348 N CB 0.378 38.867 38.487 0.003 0.000 1.435 348 N HN -0.397 nan 8.380 nan 0.000 0.532 349 P HA 0.063 nan 4.420 nan 0.000 0.239 349 P C 0.139 177.367 177.300 -0.121 0.000 1.184 349 P CA 0.807 63.856 63.100 -0.085 0.000 0.760 349 P CB 0.172 31.827 31.700 -0.074 0.000 0.884 350 R N -2.063 118.387 120.500 -0.082 0.000 2.509 350 R HA 0.248 4.588 4.340 0.000 0.000 0.297 350 R C -0.102 176.151 176.300 -0.078 0.000 0.951 350 R CA 0.418 56.464 56.100 -0.091 0.000 1.103 350 R CB 0.626 30.898 30.300 -0.046 0.000 1.283 350 R HN 0.129 nan 8.270 nan 0.000 0.534 351 T N 1.100 115.625 114.554 -0.049 0.000 2.921 351 T HA 0.459 4.809 4.350 0.000 0.000 0.297 351 T C -0.398 174.299 174.700 -0.004 0.000 1.013 351 T CA -0.699 61.389 62.100 -0.021 0.000 0.990 351 T CB 2.509 71.383 68.868 0.009 0.000 1.023 351 T HN 0.002 nan 8.240 nan 0.000 0.447 352 V N -0.127 119.797 119.914 0.016 0.000 3.040 352 V HA 0.932 5.052 4.120 0.000 0.000 0.312 352 V C -0.867 175.253 176.094 0.044 0.000 1.115 352 V CA -1.069 61.251 62.300 0.033 0.000 0.998 352 V CB 1.904 33.758 31.823 0.051 0.000 1.042 352 V HN 0.686 nan 8.190 nan 0.000 0.433 353 V N 4.151 124.090 119.914 0.043 0.000 2.427 353 V HA 0.609 4.729 4.120 0.000 0.000 0.286 353 V C 0.119 176.240 176.094 0.045 0.000 1.034 353 V CA -0.303 62.022 62.300 0.041 0.000 0.893 353 V CB 0.929 32.773 31.823 0.035 0.000 0.982 353 V HN 0.974 nan 8.190 nan 0.000 0.452 354 I N 2.600 123.195 120.570 0.042 0.000 2.646 354 I HA 0.728 4.898 4.170 0.000 0.000 0.299 354 I C -0.962 175.169 176.117 0.023 0.000 1.036 354 I CA -1.117 60.209 61.300 0.042 0.000 1.074 354 I CB 1.987 40.020 38.000 0.055 0.000 1.258 354 I HN 0.474 nan 8.210 nan 0.000 0.430 355 L N 5.144 126.381 121.223 0.024 0.000 2.265 355 L HA 0.408 4.749 4.340 0.000 0.000 0.289 355 L C 0.537 177.413 176.870 0.009 0.000 1.033 355 L CA 0.170 55.019 54.840 0.014 0.000 0.814 355 L CB 0.799 42.872 42.059 0.024 0.000 1.203 355 L HN 0.808 nan 8.230 nan 0.000 0.423 356 D N 2.327 122.708 120.400 -0.033 0.000 2.347 356 D HA -0.074 4.566 4.640 0.000 0.000 0.213 356 D C 1.041 177.292 176.300 -0.082 0.000 0.985 356 D CA 1.424 55.367 54.000 -0.095 0.000 0.879 356 D CB -0.014 40.664 40.800 -0.204 0.000 0.919 356 D HN 0.932 nan 8.370 nan 0.000 0.526 357 H N -1.882 117.187 119.070 -0.002 0.000 4.429 357 H HA -0.185 4.371 4.556 0.000 0.000 0.109 357 H C 0.622 175.948 175.328 -0.003 0.000 0.619 357 H CA 1.143 57.191 56.048 0.001 0.000 1.110 357 H CB -1.906 27.860 29.762 0.007 0.000 0.464 357 H HN 0.208 nan 8.280 nan 0.000 0.732 358 L N 0.901 122.139 121.223 0.026 0.000 2.093 358 L HA 0.258 4.598 4.340 0.000 0.000 0.208 358 L C 1.517 178.422 176.870 0.058 0.000 1.085 358 L CA 1.212 56.088 54.840 0.061 0.000 0.755 358 L CB -0.131 41.872 42.059 -0.094 0.000 0.904 358 L HN 0.644 nan 8.230 nan 0.000 0.435 359 G N -0.195 108.623 108.800 0.030 0.000 2.605 359 G HA2 0.400 4.360 3.960 0.000 0.000 0.304 359 G HA3 0.400 4.360 3.960 0.000 0.000 0.304 359 G C -0.930 173.961 174.900 -0.015 0.000 1.333 359 G CA -0.483 44.620 45.100 0.005 0.000 0.973 359 G HN -0.055 nan 8.290 nan 0.000 0.507 360 N N 0.974 119.648 118.700 -0.044 0.000 2.482 360 N HA 0.326 5.066 4.740 0.000 0.000 0.279 360 N C -0.418 175.077 175.510 -0.025 0.000 1.182 360 N CA -0.751 52.278 53.050 -0.034 0.000 0.969 360 N CB 0.910 39.369 38.487 -0.047 0.000 1.201 360 N HN 0.323 nan 8.380 nan 0.000 0.523 361 N N 0.491 119.184 118.700 -0.012 0.000 2.434 361 N HA 0.328 5.068 4.740 0.000 0.000 0.272 361 N C -0.717 174.791 175.510 -0.003 0.000 1.040 361 N CA -0.126 52.923 53.050 -0.001 0.000 0.956 361 N CB 0.820 39.311 38.487 0.007 0.000 1.108 361 N HN 0.222 nan 8.380 nan 0.000 0.481 362 R N 1.021 121.523 120.500 0.003 0.000 2.532 362 R HA 0.405 4.745 4.340 0.000 0.000 0.297 362 R C -0.869 175.448 176.300 0.029 0.000 0.984 362 R CA -0.690 55.415 56.100 0.009 0.000 0.884 362 R CB 1.590 31.887 30.300 -0.006 0.000 1.182 362 R HN 0.392 nan 8.270 nan 0.000 0.442 363 T N 2.438 117.014 114.554 0.037 0.000 2.771 363 T HA 0.392 4.742 4.350 0.000 0.000 0.291 363 T C -0.292 174.442 174.700 0.057 0.000 0.954 363 T CA -0.328 61.801 62.100 0.049 0.000 1.045 363 T CB 1.170 70.072 68.868 0.056 0.000 0.917 363 T HN 0.131 nan 8.240 nan 0.000 0.484 364 V N 2.165 122.111 119.914 0.053 0.000 3.012 364 V HA 0.541 4.661 4.120 0.000 0.000 0.307 364 V C -0.165 175.940 176.094 0.018 0.000 1.166 364 V CA -0.945 61.388 62.300 0.056 0.000 0.974 364 V CB 2.607 34.477 31.823 0.079 0.000 1.040 364 V HN 0.876 nan 8.190 nan 0.000 0.428 365 S N 3.297 118.977 115.700 -0.033 0.000 2.545 365 S HA 0.316 4.786 4.470 0.000 0.000 0.275 365 S C 1.180 175.747 174.600 -0.055 0.000 1.299 365 S CA -0.308 57.786 58.200 -0.176 0.000 1.048 365 S CB 0.673 63.526 63.200 -0.580 0.000 0.938 365 S HN 0.753 nan 8.310 nan 0.000 0.496 366 I N 3.213 123.745 120.570 -0.063 0.000 2.335 366 I HA -0.174 3.996 4.170 0.000 0.000 0.251 366 I C 1.002 177.217 176.117 0.163 0.000 1.129 366 I CA 1.668 62.979 61.300 0.019 0.000 1.402 366 I CB -0.162 37.729 38.000 -0.182 0.000 1.069 366 I HN 0.676 nan 8.210 nan 0.000 0.424 367 D N 1.148 121.607 120.400 0.099 0.000 2.218 367 D HA -0.133 4.507 4.640 0.000 0.000 0.204 367 D C 1.281 177.737 176.300 0.260 0.000 0.976 367 D CA 0.900 55.027 54.000 0.212 0.000 0.853 367 D CB -0.300 40.664 40.800 0.273 0.000 0.939 367 D HN 0.438 nan 8.370 nan 0.000 0.481 368 N N 0.089 118.915 118.700 0.210 0.000 2.314 368 N HA 0.099 4.839 4.740 0.000 0.000 0.200 368 N C 0.036 175.764 175.510 0.364 0.000 1.135 368 N CA 0.094 53.276 53.050 0.219 0.000 0.835 368 N CB 0.924 39.496 38.487 0.143 0.000 0.989 368 N HN 0.231 nan 8.380 nan 0.000 0.478 369 L N 0.607 122.104 121.223 0.456 0.000 2.333 369 L HA 0.467 4.807 4.340 0.000 0.000 0.269 369 L C 0.040 177.156 176.870 0.410 0.000 1.010 369 L CA -0.976 54.172 54.840 0.513 0.000 0.818 369 L CB 1.845 44.207 42.059 0.505 0.000 1.306 369 L HN -0.020 nan 8.230 nan 0.000 0.430 370 K N 1.287 121.646 120.400 -0.068 0.000 2.375 370 K HA 0.640 4.960 4.320 0.000 0.000 0.249 370 K C -2.892 173.240 176.600 -0.780 0.000 0.942 370 K CA -1.925 53.984 56.287 -0.630 0.000 0.806 370 K CB 2.092 33.988 32.500 -1.007 0.000 1.227 370 K HN 0.124 nan 8.250 nan 0.000 0.430 371 P HA 0.040 nan 4.420 nan 0.000 0.282 371 P C -0.667 176.319 177.300 -0.524 0.000 1.274 371 P CA -0.202 62.404 63.100 -0.824 0.000 0.770 371 P CB 0.831 31.967 31.700 -0.940 0.000 0.867 372 T N 2.748 117.096 114.554 -0.344 0.000 2.822 372 T HA 0.041 4.391 4.350 0.000 0.000 0.288 372 T C 0.896 175.434 174.700 -0.270 0.000 0.991 372 T CA 0.613 62.553 62.100 -0.267 0.000 1.176 372 T CB -0.351 68.428 68.868 -0.150 0.000 0.951 372 T HN 0.304 nan 8.240 nan 0.000 0.526 373 S N 3.000 118.496 115.700 -0.338 0.000 2.584 373 S HA 0.074 4.544 4.470 0.000 0.000 0.270 373 S C 0.683 175.062 174.600 -0.370 0.000 1.346 373 S CA -0.512 57.388 58.200 -0.500 0.000 1.018 373 S CB 0.067 62.783 63.200 -0.807 0.000 0.899 373 S HN 0.962 nan 8.310 nan 0.000 0.542 374 H N 0.197 119.216 119.070 -0.086 0.000 2.839 374 H HA -0.158 4.398 4.556 0.000 0.000 0.298 374 H C 0.379 175.672 175.328 -0.058 0.000 1.224 374 H CA 0.872 56.880 56.048 -0.067 0.000 1.144 374 H CB -2.477 27.244 29.762 -0.069 0.000 1.372 374 H HN 0.800 nan 8.280 nan 0.000 0.408 375 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 375 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 375 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 375 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481