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 2vd6_1_C DATA FIRST_RESID 5 DATA SEQUENCE GDHGSPDSYR SPLASRYASP EMCFVFSDRY KFRTWRQLWL WLAEAEQTLG DATA SEQUENCE LPITDEQIQE MKSNLENIDF KMAAEEEKRL RHDVMAHVHT FGHCCPKAAG DATA SEQUENCE IIHLGATSCY VGDNTDLIIL RNALDLLLPK LARVISRLAD FAKERASLPT DATA SEQUENCE LGFTHFQPAQ LTTVGKRCCL WIQDLCMDLQ NLKRVRDDLR FRGVKGTTGT DATA SEQUENCE QASFLQLFEG DDHKVEQLDK MVTEKAGFKR AFIITGQTYT RKVDIEVLSV DATA SEQUENCE LASLGASVHK ICTDIRLLAN LKEMEEPFXX XXXXXXXXXY KRNPMRSERC DATA SEQUENCE CSLARHLMTL VMDPLQTASV QWFERTLDDS ANRRICLAEA FLTADTILNT DATA SEQUENCE LQNISEGLVV YPKVIERRIR QELPFMATEN IIMAMVKAGG SRQDCHEKIR DATA SEQUENCE VLSQQAASVV KQEGGDNDLI ERIQVDAYFS PIHSQLDHLL DPSSFTGRAS DATA SEQUENCE QQVQRFLEEE VYPLLKPY 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 4.096 3.960 0.227 0.000 0.244 5 G C 0.000 174.862 174.900 -0.063 0.000 0.946 5 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 6 D N 0.325 120.672 120.400 -0.089 0.000 2.216 6 D HA 0.091 4.867 4.640 0.227 0.000 0.208 6 D C 1.456 177.571 176.300 -0.307 0.000 0.960 6 D CA 1.204 55.086 54.000 -0.196 0.000 0.861 6 D CB -0.243 40.418 40.800 -0.232 0.000 0.985 6 D HN 0.520 nan 8.370 nan 0.000 0.493 7 H N -0.469 118.575 119.070 -0.044 0.000 2.705 7 H HA 0.456 5.163 4.556 0.251 0.000 0.269 7 H C 0.956 176.247 175.328 -0.060 0.000 0.998 7 H CA 0.345 56.359 56.048 -0.056 0.000 1.193 7 H CB 1.189 30.909 29.762 -0.070 0.000 1.485 7 H HN 0.412 nan 8.280 nan 0.000 0.521 8 G N 0.163 108.983 108.800 0.034 0.000 2.655 8 G HA2 -0.227 3.869 3.960 0.227 0.000 0.680 8 G HA3 -0.227 3.869 3.960 0.227 0.000 0.680 8 G C -0.376 174.529 174.900 0.007 0.000 1.302 8 G CA -0.371 44.733 45.100 0.008 0.000 0.872 8 G HN 0.284 nan 8.290 nan 0.000 0.540 9 S N 0.729 116.429 115.700 0.000 0.000 2.562 9 S HA 0.504 5.110 4.470 0.227 0.000 0.281 9 S C -0.235 174.361 174.600 -0.007 0.000 1.333 9 S CA -0.154 58.045 58.200 -0.001 0.000 1.052 9 S CB 0.967 64.169 63.200 0.002 0.000 0.884 9 S HN 0.595 nan 8.310 nan 0.000 0.506 10 P HA 0.089 nan 4.420 nan 0.000 0.242 10 P C -0.110 177.188 177.300 -0.003 0.000 1.197 10 P CA 0.409 63.499 63.100 -0.016 0.000 0.765 10 P CB -0.018 31.672 31.700 -0.018 0.000 0.936 11 D N -0.990 119.413 120.400 0.004 0.000 2.349 11 D HA 0.039 4.815 4.640 0.227 0.000 0.224 11 D C 0.657 176.972 176.300 0.025 0.000 1.029 11 D CA 0.733 54.741 54.000 0.013 0.000 0.879 11 D CB 0.115 40.921 40.800 0.011 0.000 0.906 11 D HN 0.103 nan 8.370 nan 0.000 0.528 12 S N -1.093 114.623 115.700 0.028 0.000 2.599 12 S HA 0.312 4.918 4.470 0.227 0.000 0.287 12 S C -1.193 173.450 174.600 0.072 0.000 1.105 12 S CA -0.849 57.385 58.200 0.057 0.000 0.899 12 S CB 0.732 63.962 63.200 0.051 0.000 1.100 12 S HN 0.083 nan 8.310 nan 0.000 0.482 13 Y N 3.227 123.524 120.300 -0.005 0.000 2.717 13 Y HA 0.301 4.996 4.550 0.241 0.000 0.330 13 Y C 0.154 176.049 175.900 -0.007 0.000 1.217 13 Y CA 0.745 58.840 58.100 -0.009 0.000 1.506 13 Y CB 0.342 38.797 38.460 -0.007 0.000 1.268 13 Y HN 0.542 nan 8.280 nan 0.000 0.561 14 R N 4.254 124.323 120.500 -0.717 0.000 2.561 14 R HA 0.285 4.761 4.340 0.227 0.000 0.297 14 R C -0.702 175.057 176.300 -0.901 0.000 0.969 14 R CA -1.011 54.722 56.100 -0.613 0.000 0.879 14 R CB 1.837 31.957 30.300 -0.300 0.000 1.178 14 R HN 0.697 nan 8.270 nan 0.000 0.445 15 S N 3.638 118.959 115.700 -0.631 0.000 2.525 15 S HA 0.064 4.670 4.470 0.227 0.000 0.285 15 S C -1.125 173.315 174.600 -0.266 0.000 1.283 15 S CA -1.259 56.715 58.200 -0.378 0.000 1.072 15 S CB 0.589 63.733 63.200 -0.093 0.000 0.867 15 S HN 0.454 nan 8.310 nan 0.000 0.492 16 P HA -0.112 nan 4.420 nan 0.000 0.220 16 P C 1.487 178.717 177.300 -0.117 0.000 1.148 16 P CA 0.970 63.944 63.100 -0.211 0.000 0.803 16 P CB -0.001 31.646 31.700 -0.088 0.000 0.782 17 L N -0.802 120.466 121.223 0.075 0.000 2.127 17 L HA -0.174 4.302 4.340 0.227 0.000 0.211 17 L C 2.658 179.555 176.870 0.046 0.000 1.089 17 L CA 1.677 56.602 54.840 0.142 0.000 0.757 17 L CB -0.954 41.164 42.059 0.098 0.000 0.899 17 L HN -0.005 nan 8.230 nan 0.000 0.434 18 A N -0.346 122.455 122.820 -0.032 0.000 1.861 18 A HA -0.116 4.340 4.320 0.227 0.000 0.212 18 A C 2.426 179.869 177.584 -0.235 0.000 1.199 18 A CA 1.328 53.357 52.037 -0.013 0.000 0.613 18 A CB -0.496 18.533 19.000 0.049 0.000 0.846 18 A HN 0.438 nan 8.150 nan 0.000 0.446 19 S N -1.663 113.751 115.700 -0.477 0.000 2.501 19 S HA 0.125 4.731 4.470 0.227 0.000 0.220 19 S C 1.744 176.022 174.600 -0.537 0.000 0.997 19 S CA 0.875 58.569 58.200 -0.843 0.000 0.919 19 S CB 0.072 62.895 63.200 -0.628 0.000 0.778 19 S HN 0.548 nan 8.310 nan 0.000 0.523 20 R N -1.639 118.580 120.500 -0.467 0.000 2.320 20 R HA 0.339 4.815 4.340 0.227 0.000 0.193 20 R C 1.096 177.131 176.300 -0.441 0.000 0.885 20 R CA 0.269 56.022 56.100 -0.578 0.000 1.085 20 R CB 0.239 29.936 30.300 -1.005 0.000 1.253 20 R HN 0.373 nan 8.270 nan 0.000 0.636 21 Y N -0.109 120.148 120.300 -0.072 0.000 2.439 21 Y HA 0.471 4.990 4.550 -0.051 0.000 0.281 21 Y C 0.865 176.757 175.900 -0.014 0.000 1.145 21 Y CA -0.077 57.998 58.100 -0.041 0.000 1.252 21 Y CB -0.478 37.956 38.460 -0.042 0.000 1.271 21 Y HN 0.006 nan 8.280 nan 0.000 0.516 22 A N 0.884 123.807 122.820 0.171 0.000 2.366 22 A HA 0.432 4.888 4.320 0.227 0.000 0.249 22 A C 0.590 178.236 177.584 0.104 0.000 1.084 22 A CA -0.014 52.100 52.037 0.128 0.000 0.794 22 A CB -0.270 18.807 19.000 0.128 0.000 1.034 22 A HN 0.364 nan 8.150 nan 0.000 0.491 23 S N 1.431 117.189 115.700 0.095 0.000 2.584 23 S HA 0.255 4.861 4.470 0.227 0.000 0.270 23 S C -1.871 172.782 174.600 0.088 0.000 1.346 23 S CA -0.509 57.738 58.200 0.078 0.000 1.018 23 S CB 0.301 63.541 63.200 0.066 0.000 0.899 23 S HN 0.453 nan 8.310 nan 0.000 0.542 24 P HA -0.088 nan 4.420 nan 0.000 0.216 24 P C 1.083 178.431 177.300 0.080 0.000 1.150 24 P CA 1.272 64.412 63.100 0.067 0.000 0.837 24 P CB -0.012 31.701 31.700 0.022 0.000 0.786 25 E N -1.328 118.906 120.200 0.057 0.000 2.077 25 E HA -0.173 4.313 4.350 0.227 0.000 0.193 25 E C 1.949 178.599 176.600 0.083 0.000 0.989 25 E CA 1.235 57.668 56.400 0.054 0.000 0.800 25 E CB -0.868 28.846 29.700 0.024 0.000 0.746 25 E HN 0.134 nan 8.360 nan 0.000 0.452 26 M N -0.316 119.347 119.600 0.105 0.000 2.200 26 M HA -0.063 4.553 4.480 0.227 0.000 0.265 26 M C 1.807 178.234 176.300 0.212 0.000 1.066 26 M CA 1.214 56.609 55.300 0.158 0.000 1.127 26 M CB -0.266 32.458 32.600 0.207 0.000 1.379 26 M HN 0.180 nan 8.290 nan 0.000 0.420 27 C N -0.342 119.069 119.300 0.184 0.000 2.413 27 C HA -0.149 4.447 4.460 0.227 0.000 0.277 27 C C 2.562 177.650 174.990 0.163 0.000 1.265 27 C CA 0.860 59.989 59.018 0.185 0.000 1.752 27 C CB -1.533 26.304 27.740 0.163 0.000 1.998 27 C HN 0.672 nan 8.230 nan 0.000 0.489 28 F N 1.213 121.148 119.950 -0.025 0.000 2.146 28 F HA -0.070 4.587 4.527 0.217 0.000 0.298 28 F C 2.201 177.873 175.800 -0.214 0.000 1.096 28 F CA 1.363 59.308 58.000 -0.092 0.000 1.275 28 F CB -0.515 38.414 39.000 -0.119 0.000 1.008 28 F HN 0.005 nan 8.300 nan 0.000 0.480 29 V N -0.310 119.379 119.914 -0.374 0.000 2.469 29 V HA -0.289 3.967 4.120 0.227 0.000 0.251 29 V C 1.404 177.078 176.094 -0.700 0.000 1.064 29 V CA 1.692 63.519 62.300 -0.789 0.000 1.066 29 V CB -0.833 30.583 31.823 -0.677 0.000 0.667 29 V HN 0.265 nan 8.190 nan 0.000 0.461 30 F N 0.135 119.976 119.950 -0.181 0.000 2.684 30 F HA 0.280 4.946 4.527 0.232 0.000 0.298 30 F C 1.212 176.932 175.800 -0.133 0.000 1.120 30 F CA -0.271 57.661 58.000 -0.113 0.000 1.332 30 F CB -0.075 38.898 39.000 -0.045 0.000 0.986 30 F HN 0.091 nan 8.300 nan 0.000 0.524 31 S N -1.459 114.177 115.700 -0.106 0.000 2.616 31 S HA 0.193 4.799 4.470 0.227 0.000 0.277 31 S C 0.931 175.405 174.600 -0.210 0.000 1.234 31 S CA -0.724 57.403 58.200 -0.122 0.000 1.028 31 S CB 1.369 64.490 63.200 -0.133 0.000 0.988 31 S HN 0.099 nan 8.310 nan 0.000 0.522 32 D N 0.815 121.108 120.400 -0.179 0.000 2.219 32 D HA -0.064 4.712 4.640 0.227 0.000 0.205 32 D C 1.904 178.146 176.300 -0.096 0.000 0.970 32 D CA 0.872 54.714 54.000 -0.265 0.000 0.851 32 D CB -0.215 40.598 40.800 0.022 0.000 0.943 32 D HN 0.722 nan 8.370 nan 0.000 0.488 33 R N -0.530 119.985 120.500 0.024 0.000 2.070 33 R HA -0.205 4.271 4.340 0.227 0.000 0.233 33 R C 2.285 178.544 176.300 -0.069 0.000 1.137 33 R CA 1.110 57.313 56.100 0.172 0.000 0.945 33 R CB -0.559 29.869 30.300 0.214 0.000 0.845 33 R HN 0.137 nan 8.270 nan 0.000 0.430 34 Y N 1.611 121.634 120.300 -0.461 0.000 2.181 34 Y HA -0.226 4.463 4.550 0.231 0.000 0.288 34 Y C 2.253 177.883 175.900 -0.450 0.000 1.146 34 Y CA 2.088 59.841 58.100 -0.578 0.000 1.164 34 Y CB -0.189 37.705 38.460 -0.943 0.000 0.982 34 Y HN 0.067 nan 8.280 nan 0.000 0.515 35 K N -0.625 119.432 120.400 -0.572 0.000 1.978 35 K HA -0.198 4.258 4.320 0.227 0.000 0.214 35 K C 1.841 177.876 176.600 -0.942 0.000 1.049 35 K CA 2.154 57.957 56.287 -0.806 0.000 0.939 35 K CB -0.570 31.299 32.500 -1.052 0.000 0.721 35 K HN 0.278 nan 8.250 nan 0.000 0.441 36 F N 1.205 120.715 119.950 -0.735 0.000 2.325 36 F HA 0.028 4.693 4.527 0.231 0.000 0.299 36 F C 2.539 178.083 175.800 -0.427 0.000 1.090 36 F CA 0.721 58.239 58.000 -0.802 0.000 1.392 36 F CB -0.542 38.009 39.000 -0.748 0.000 1.053 36 F HN 0.118 nan 8.300 nan 0.000 0.521 37 R N 0.294 120.672 120.500 -0.204 0.000 2.081 37 R HA -0.134 4.342 4.340 0.227 0.000 0.235 37 R C 1.852 177.977 176.300 -0.292 0.000 1.131 37 R CA 1.972 57.950 56.100 -0.202 0.000 0.960 37 R CB -0.639 29.570 30.300 -0.151 0.000 0.856 37 R HN 0.197 nan 8.270 nan 0.000 0.436 38 T N 0.110 114.412 114.554 -0.419 0.000 2.777 38 T HA -0.137 4.349 4.350 0.227 0.000 0.266 38 T C 1.245 175.796 174.700 -0.248 0.000 1.040 38 T CA 1.257 63.112 62.100 -0.407 0.000 1.141 38 T CB -0.277 68.277 68.868 -0.524 0.000 0.868 38 T HN 0.352 nan 8.240 nan 0.000 0.444 39 W N 2.264 123.275 121.300 -0.483 0.000 2.304 39 W HA -0.080 4.719 4.660 0.231 0.000 0.315 39 W C 2.471 178.574 176.519 -0.693 0.000 1.233 39 W CA 0.642 57.595 57.345 -0.653 0.000 1.261 39 W CB -0.820 28.312 29.460 -0.546 0.000 1.150 39 W HN 0.245 nan 8.180 nan 0.000 0.494 40 R N -0.586 119.818 120.500 -0.160 0.000 2.115 40 R HA -0.151 4.325 4.340 0.227 0.000 0.226 40 R C 2.015 178.235 176.300 -0.134 0.000 1.100 40 R CA 1.397 57.414 56.100 -0.138 0.000 0.980 40 R CB -0.603 29.407 30.300 -0.483 0.000 0.875 40 R HN 0.106 nan 8.270 nan 0.000 0.445 41 Q N 1.311 120.915 119.800 -0.327 0.000 2.084 41 Q HA -0.094 4.382 4.340 0.227 0.000 0.202 41 Q C 1.890 177.456 176.000 -0.723 0.000 0.978 41 Q CA 1.520 56.949 55.803 -0.623 0.000 0.844 41 Q CB -0.212 28.045 28.738 -0.801 0.000 0.898 41 Q HN 0.309 nan 8.270 nan 0.000 0.426 42 L N -1.182 119.785 121.223 -0.426 0.000 2.093 42 L HA -0.162 4.314 4.340 0.227 0.000 0.208 42 L C 2.085 179.132 176.870 0.295 0.000 1.085 42 L CA 0.833 55.629 54.840 -0.074 0.000 0.755 42 L CB -0.478 41.360 42.059 -0.369 0.000 0.904 42 L HN 0.382 nan 8.230 nan 0.000 0.435 43 W N -0.528 120.925 121.300 0.256 0.000 2.388 43 W HA -0.143 4.654 4.660 0.228 0.000 0.294 43 W C 2.316 179.009 176.519 0.289 0.000 1.212 43 W CA 0.646 58.206 57.345 0.358 0.000 1.271 43 W CB -0.663 29.040 29.460 0.405 0.000 1.126 43 W HN 0.188 nan 8.180 nan 0.000 0.535 44 L N -0.331 121.123 121.223 0.385 0.000 2.027 44 L HA -0.146 4.330 4.340 0.227 0.000 0.206 44 L C 2.153 179.218 176.870 0.325 0.000 1.074 44 L CA 1.919 56.920 54.840 0.268 0.000 0.745 44 L CB -1.354 40.765 42.059 0.099 0.000 0.898 44 L HN -0.121 nan 8.230 nan 0.000 0.433 45 W N -0.647 120.801 121.300 0.248 0.000 2.338 45 W HA -0.186 4.609 4.660 0.226 0.000 0.304 45 W C 2.502 179.153 176.519 0.221 0.000 1.212 45 W CA 1.153 58.621 57.345 0.206 0.000 1.264 45 W CB -1.215 28.360 29.460 0.193 0.000 1.142 45 W HN 0.262 nan 8.180 nan 0.000 0.512 46 L N 1.176 122.709 121.223 0.517 0.000 1.994 46 L HA -0.123 4.353 4.340 0.227 0.000 0.208 46 L C 2.487 179.519 176.870 0.270 0.000 1.071 46 L CA 2.884 57.934 54.840 0.349 0.000 0.745 46 L CB -1.330 40.910 42.059 0.303 0.000 0.892 46 L HN -0.098 nan 8.230 nan 0.000 0.431 47 A N -1.053 121.933 122.820 0.278 0.000 1.933 47 A HA -0.226 4.230 4.320 0.227 0.000 0.218 47 A C 2.158 179.851 177.584 0.182 0.000 1.175 47 A CA 1.795 53.952 52.037 0.199 0.000 0.628 47 A CB -0.633 18.474 19.000 0.179 0.000 0.814 47 A HN 0.620 nan 8.150 nan 0.000 0.444 48 E N -0.275 120.055 120.200 0.216 0.000 2.031 48 E HA -0.128 4.357 4.350 0.227 0.000 0.193 48 E C 2.394 179.091 176.600 0.162 0.000 0.994 48 E CA 1.037 57.549 56.400 0.188 0.000 0.800 48 E CB -0.302 29.536 29.700 0.230 0.000 0.752 48 E HN 0.616 nan 8.360 nan 0.000 0.447 49 A N 1.482 124.409 122.820 0.178 0.000 1.858 49 A HA -0.255 4.201 4.320 0.227 0.000 0.216 49 A C 1.958 179.641 177.584 0.165 0.000 1.190 49 A CA 1.629 53.749 52.037 0.140 0.000 0.617 49 A CB -0.562 18.517 19.000 0.131 0.000 0.827 49 A HN 0.172 nan 8.150 nan 0.000 0.443 50 E N -0.842 119.480 120.200 0.202 0.000 2.160 50 E HA -0.273 4.213 4.350 0.227 0.000 0.195 50 E C 2.246 178.964 176.600 0.197 0.000 0.991 50 E CA 1.372 57.919 56.400 0.244 0.000 0.810 50 E CB -0.136 29.667 29.700 0.171 0.000 0.742 50 E HN 0.811 nan 8.360 nan 0.000 0.466 51 Q N 0.278 120.165 119.800 0.145 0.000 2.046 51 Q HA -0.141 4.335 4.340 0.227 0.000 0.200 51 Q C 2.004 178.071 176.000 0.111 0.000 0.975 51 Q CA 1.838 57.709 55.803 0.113 0.000 0.836 51 Q CB 0.044 28.839 28.738 0.095 0.000 0.896 51 Q HN 0.146 nan 8.270 nan 0.000 0.428 52 T N 1.488 116.105 114.554 0.104 0.000 2.737 52 T HA -0.124 4.362 4.350 0.227 0.000 0.269 52 T C 1.367 176.115 174.700 0.081 0.000 1.040 52 T CA 1.069 63.216 62.100 0.078 0.000 1.142 52 T CB -0.080 68.824 68.868 0.060 0.000 0.861 52 T HN 0.275 nan 8.240 nan 0.000 0.456 53 L N 0.402 121.698 121.223 0.122 0.000 2.653 53 L HA 0.325 4.801 4.340 0.227 0.000 0.232 53 L C 1.787 178.803 176.870 0.244 0.000 1.169 53 L CA 0.172 55.087 54.840 0.125 0.000 0.951 53 L CB -0.315 41.780 42.059 0.060 0.000 1.181 53 L HN 0.482 nan 8.230 nan 0.000 0.460 54 G N -0.282 108.630 108.800 0.186 0.000 2.176 54 G HA2 -0.240 3.856 3.960 0.227 0.000 0.232 54 G HA3 -0.240 3.856 3.960 0.227 0.000 0.232 54 G C 0.261 175.245 174.900 0.140 0.000 0.986 54 G CA -0.396 44.797 45.100 0.156 0.000 0.643 54 G HN 0.197 nan 8.290 nan 0.000 0.522 55 L N 1.647 122.958 121.223 0.147 0.000 2.464 55 L HA 0.370 4.846 4.340 0.227 0.000 0.264 55 L C -1.207 175.684 176.870 0.035 0.000 1.199 55 L CA -1.512 53.358 54.840 0.050 0.000 0.818 55 L CB 0.492 42.543 42.059 -0.014 0.000 1.102 55 L HN -0.018 nan 8.230 nan 0.000 0.473 56 P HA 0.268 nan 4.420 nan 0.000 0.231 56 P C -0.786 176.514 177.300 -0.000 0.000 1.811 56 P CA 0.232 63.334 63.100 0.004 0.000 1.051 56 P CB -0.262 31.432 31.700 -0.010 0.000 1.951 57 I N 1.823 122.402 120.570 0.016 0.000 2.418 57 I HA 0.234 4.540 4.170 0.227 0.000 0.287 57 I C 0.986 177.116 176.117 0.022 0.000 1.008 57 I CA -0.642 60.667 61.300 0.016 0.000 1.104 57 I CB 2.231 40.251 38.000 0.033 0.000 1.264 57 I HN 0.075 nan 8.210 nan 0.000 0.438 58 T N -0.185 114.375 114.554 0.010 0.000 2.882 58 T HA 0.196 4.682 4.350 0.227 0.000 0.287 58 T C 0.658 175.370 174.700 0.020 0.000 1.014 58 T CA -0.590 61.518 62.100 0.012 0.000 1.049 58 T CB 1.600 70.468 68.868 0.000 0.000 1.001 58 T HN 0.422 nan 8.240 nan 0.000 0.525 59 D N 0.480 120.893 120.400 0.023 0.000 2.117 59 D HA -0.116 4.659 4.640 0.227 0.000 0.197 59 D C 2.128 178.442 176.300 0.023 0.000 0.987 59 D CA 1.762 55.779 54.000 0.030 0.000 0.829 59 D CB -0.202 40.615 40.800 0.029 0.000 0.961 59 D HN 0.958 nan 8.370 nan 0.000 0.460 60 E N 0.558 120.764 120.200 0.011 0.000 2.204 60 E HA -0.191 4.295 4.350 0.227 0.000 0.194 60 E C 1.817 178.413 176.600 -0.008 0.000 0.989 60 E CA 0.800 57.201 56.400 0.003 0.000 0.824 60 E CB -0.278 29.419 29.700 -0.004 0.000 0.756 60 E HN 0.302 nan 8.360 nan 0.000 0.477 61 Q N 0.471 120.263 119.800 -0.013 0.000 2.119 61 Q HA -0.061 4.415 4.340 0.227 0.000 0.201 61 Q C 2.284 178.276 176.000 -0.013 0.000 0.972 61 Q CA 1.355 57.140 55.803 -0.031 0.000 0.847 61 Q CB -0.026 28.691 28.738 -0.035 0.000 0.903 61 Q HN 0.454 nan 8.270 nan 0.000 0.433 62 I N 0.510 121.093 120.570 0.022 0.000 2.439 62 I HA -0.251 4.055 4.170 0.227 0.000 0.251 62 I C 2.140 178.294 176.117 0.061 0.000 1.139 62 I CA 0.953 62.288 61.300 0.057 0.000 1.438 62 I CB -0.189 37.858 38.000 0.078 0.000 1.085 62 I HN 0.285 nan 8.210 nan 0.000 0.427 63 Q N 0.539 120.365 119.800 0.043 0.000 2.084 63 Q HA -0.276 4.200 4.340 0.227 0.000 0.202 63 Q C 2.096 178.121 176.000 0.041 0.000 0.978 63 Q CA 1.713 57.542 55.803 0.043 0.000 0.844 63 Q CB -0.193 28.562 28.738 0.030 0.000 0.898 63 Q HN 0.491 nan 8.270 nan 0.000 0.426 64 E N 0.571 120.779 120.200 0.013 0.000 2.077 64 E HA -0.200 4.286 4.350 0.227 0.000 0.193 64 E C 1.968 178.578 176.600 0.017 0.000 0.989 64 E CA 1.021 57.416 56.400 -0.008 0.000 0.800 64 E CB 0.037 29.700 29.700 -0.063 0.000 0.746 64 E HN 0.346 nan 8.360 nan 0.000 0.452 65 M N 0.168 119.784 119.600 0.027 0.000 2.132 65 M HA -0.112 4.504 4.480 0.227 0.000 0.263 65 M C 2.460 178.922 176.300 0.270 0.000 1.065 65 M CA 1.259 56.657 55.300 0.162 0.000 1.122 65 M CB -0.085 32.615 32.600 0.167 0.000 1.365 65 M HN -0.065 nan 8.290 nan 0.000 0.411 66 K N -0.113 120.385 120.400 0.162 0.000 2.148 66 K HA -0.062 4.394 4.320 0.227 0.000 0.204 66 K C 1.783 178.452 176.600 0.114 0.000 1.050 66 K CA 1.144 57.510 56.287 0.131 0.000 0.942 66 K CB 0.090 32.652 32.500 0.104 0.000 0.724 66 K HN 0.119 nan 8.250 nan 0.000 0.446 67 S N 0.628 116.391 115.700 0.105 0.000 2.515 67 S HA 0.001 4.607 4.470 0.227 0.000 0.231 67 S C 0.464 175.129 174.600 0.107 0.000 0.987 67 S CA 0.788 59.041 58.200 0.088 0.000 0.936 67 S CB -0.084 63.155 63.200 0.065 0.000 0.766 67 S HN 0.390 nan 8.310 nan 0.000 0.528 68 N N 0.109 118.908 118.700 0.166 0.000 2.238 68 N HA 0.356 5.232 4.740 0.227 0.000 0.235 68 N C 0.809 176.426 175.510 0.178 0.000 1.209 68 N CA -0.055 53.117 53.050 0.203 0.000 0.879 68 N CB 0.355 39.020 38.487 0.296 0.000 1.136 68 N HN 0.179 nan 8.380 nan 0.000 0.517 69 L N 0.364 121.651 121.223 0.106 0.000 2.131 69 L HA -0.109 4.367 4.340 0.227 0.000 0.210 69 L C 1.468 178.324 176.870 -0.023 0.000 1.092 69 L CA 1.131 55.968 54.840 -0.006 0.000 0.759 69 L CB -0.031 42.018 42.059 -0.015 0.000 0.903 69 L HN 0.275 nan 8.230 nan 0.000 0.435 70 E N -1.045 119.174 120.200 0.032 0.000 2.415 70 E HA -0.028 4.458 4.350 0.227 0.000 0.197 70 E C 0.524 177.159 176.600 0.058 0.000 1.007 70 E CA 0.080 56.511 56.400 0.052 0.000 0.890 70 E CB -0.324 29.422 29.700 0.077 0.000 0.891 70 E HN 0.217 nan 8.360 nan 0.000 0.496 71 N N 1.659 120.395 118.700 0.059 0.000 2.971 71 N HA 0.052 4.928 4.740 0.227 0.000 0.294 71 N C -0.933 174.591 175.510 0.023 0.000 1.210 71 N CA 0.088 53.175 53.050 0.063 0.000 1.157 71 N CB -0.627 37.910 38.487 0.083 0.000 1.450 71 N HN 0.012 nan 8.380 nan 0.000 0.527 72 I N 0.619 121.165 120.570 -0.040 0.000 2.307 72 I HA 0.107 4.412 4.170 0.227 0.000 0.289 72 I C 0.295 176.254 176.117 -0.263 0.000 1.021 72 I CA -0.709 60.450 61.300 -0.234 0.000 1.224 72 I CB 0.975 38.673 38.000 -0.503 0.000 1.376 72 I HN 0.153 nan 8.210 nan 0.000 0.470 73 D N 6.832 127.113 120.400 -0.198 0.000 2.470 73 D HA 0.072 4.848 4.640 0.227 0.000 0.226 73 D C 0.876 177.067 176.300 -0.181 0.000 1.196 73 D CA 0.015 53.947 54.000 -0.113 0.000 0.979 73 D CB 0.347 41.097 40.800 -0.083 0.000 1.059 73 D HN 0.331 nan 8.370 nan 0.000 0.515 74 F N 2.213 122.142 119.950 -0.035 0.000 2.216 74 F HA -0.112 4.553 4.527 0.231 0.000 0.300 74 F C 2.492 178.251 175.800 -0.068 0.000 1.085 74 F CA 0.861 58.831 58.000 -0.050 0.000 1.326 74 F CB -0.065 38.947 39.000 0.019 0.000 1.027 74 F HN 0.303 nan 8.300 nan 0.000 0.497 75 K N 0.480 120.954 120.400 0.122 0.000 2.057 75 K HA -0.205 4.251 4.320 0.227 0.000 0.206 75 K C 2.220 178.809 176.600 -0.018 0.000 1.050 75 K CA 1.361 57.677 56.287 0.049 0.000 0.935 75 K CB -0.235 32.289 32.500 0.040 0.000 0.715 75 K HN 0.240 nan 8.250 nan 0.000 0.439 76 M N 0.273 119.833 119.600 -0.067 0.000 2.086 76 M HA -0.124 4.492 4.480 0.227 0.000 0.261 76 M C 2.089 178.312 176.300 -0.129 0.000 1.067 76 M CA 1.809 57.043 55.300 -0.110 0.000 1.116 76 M CB -0.181 32.314 32.600 -0.174 0.000 1.348 76 M HN 0.313 nan 8.290 nan 0.000 0.407 77 A N 0.246 122.933 122.820 -0.222 0.000 1.940 77 A HA -0.110 4.346 4.320 0.227 0.000 0.219 77 A C 2.246 179.725 177.584 -0.174 0.000 1.176 77 A CA 2.002 53.830 52.037 -0.348 0.000 0.631 77 A CB -1.086 17.427 19.000 -0.812 0.000 0.814 77 A HN 0.666 nan 8.150 nan 0.000 0.446 78 A N -0.552 122.219 122.820 -0.083 0.000 1.968 78 A HA -0.099 4.357 4.320 0.227 0.000 0.217 78 A C 1.911 179.485 177.584 -0.017 0.000 1.169 78 A CA 1.461 53.491 52.037 -0.012 0.000 0.638 78 A CB -0.421 18.598 19.000 0.032 0.000 0.812 78 A HN 0.630 nan 8.150 nan 0.000 0.446 79 E N -0.293 119.888 120.200 -0.033 0.000 2.051 79 E HA -0.184 4.302 4.350 0.227 0.000 0.192 79 E C 1.996 178.568 176.600 -0.047 0.000 0.991 79 E CA 1.206 57.586 56.400 -0.034 0.000 0.799 79 E CB -0.107 29.570 29.700 -0.039 0.000 0.748 79 E HN 0.500 nan 8.360 nan 0.000 0.449 80 E N 0.662 120.822 120.200 -0.067 0.000 2.077 80 E HA -0.217 4.269 4.350 0.227 0.000 0.193 80 E C 1.937 178.509 176.600 -0.047 0.000 0.989 80 E CA 0.889 57.232 56.400 -0.095 0.000 0.800 80 E CB -0.184 29.453 29.700 -0.105 0.000 0.746 80 E HN 0.344 nan 8.360 nan 0.000 0.452 81 E N 0.946 121.139 120.200 -0.012 0.000 2.110 81 E HA -0.178 4.308 4.350 0.227 0.000 0.193 81 E C 2.086 178.703 176.600 0.029 0.000 0.988 81 E CA 0.893 57.315 56.400 0.037 0.000 0.804 81 E CB 0.081 29.820 29.700 0.064 0.000 0.745 81 E HN 0.036 nan 8.360 nan 0.000 0.458 82 K N 0.456 120.863 120.400 0.012 0.000 2.103 82 K HA -0.194 4.262 4.320 0.227 0.000 0.207 82 K C 2.277 178.878 176.600 0.002 0.000 1.048 82 K CA 1.188 57.480 56.287 0.010 0.000 0.930 82 K CB 0.002 32.505 32.500 0.004 0.000 0.716 82 K HN 0.001 nan 8.250 nan 0.000 0.444 83 R N 0.052 120.542 120.500 -0.015 0.000 2.080 83 R HA 0.063 4.539 4.340 0.227 0.000 0.222 83 R C 2.127 178.416 176.300 -0.019 0.000 1.107 83 R CA 0.695 56.779 56.100 -0.028 0.000 0.980 83 R CB 0.103 30.366 30.300 -0.062 0.000 0.879 83 R HN 0.172 nan 8.270 nan 0.000 0.439 84 L N -0.192 121.025 121.223 -0.010 0.000 2.477 84 L HA 0.186 4.662 4.340 0.227 0.000 0.220 84 L C 0.469 177.384 176.870 0.076 0.000 1.106 84 L CA 0.123 54.974 54.840 0.017 0.000 0.851 84 L CB 0.074 42.140 42.059 0.012 0.000 0.994 84 L HN 0.140 nan 8.230 nan 0.000 0.462 85 R N -0.186 120.355 120.500 0.069 0.000 3.502 85 R HA -0.224 4.252 4.340 0.227 0.000 0.266 85 R C -0.135 176.241 176.300 0.126 0.000 1.077 85 R CA 0.530 56.677 56.100 0.078 0.000 0.718 85 R CB -2.093 28.241 30.300 0.057 0.000 1.120 85 R HN 0.344 nan 8.270 nan 0.000 0.457 86 H N -0.011 119.090 119.070 0.052 0.000 3.181 86 H HA 0.042 4.734 4.556 0.227 0.000 0.331 86 H C 0.362 175.764 175.328 0.124 0.000 0.988 86 H CA -0.452 55.641 56.048 0.076 0.000 1.449 86 H CB 1.024 30.817 29.762 0.053 0.000 1.749 86 H HN 0.153 nan 8.280 nan 0.000 0.501 87 D N 3.623 124.125 120.400 0.171 0.000 2.097 87 D HA -0.129 4.647 4.640 0.227 0.000 0.197 87 D C 1.687 178.321 176.300 0.558 0.000 0.984 87 D CA 0.781 54.989 54.000 0.347 0.000 0.826 87 D CB -0.235 40.786 40.800 0.368 0.000 0.973 87 D HN 0.279 nan 8.370 nan 0.000 0.460 88 V N 0.770 120.997 119.914 0.520 0.000 2.358 88 V HA -0.198 4.058 4.120 0.227 0.000 0.246 88 V C 2.643 178.960 176.094 0.372 0.000 1.047 88 V CA 1.419 63.964 62.300 0.409 0.000 1.035 88 V CB -0.501 31.364 31.823 0.071 0.000 0.658 88 V HN 0.146 nan 8.190 nan 0.000 0.452 89 M N 0.054 119.850 119.600 0.326 0.000 2.159 89 M HA -0.102 4.514 4.480 0.227 0.000 0.263 89 M C 2.414 178.788 176.300 0.123 0.000 1.063 89 M CA 2.063 57.398 55.300 0.060 0.000 1.110 89 M CB -1.447 31.056 32.600 -0.162 0.000 1.374 89 M HN 0.418 nan 8.290 nan 0.000 0.411 90 A N -0.693 122.239 122.820 0.186 0.000 1.933 90 A HA -0.184 4.271 4.320 0.227 0.000 0.218 90 A C 2.020 179.640 177.584 0.061 0.000 1.175 90 A CA 1.433 53.527 52.037 0.094 0.000 0.628 90 A CB -0.956 18.076 19.000 0.054 0.000 0.814 90 A HN 0.510 nan 8.150 nan 0.000 0.444 91 H N -1.166 118.020 119.070 0.192 0.000 2.470 91 H HA 0.012 4.704 4.556 0.227 0.000 0.289 91 H C 2.246 177.691 175.328 0.195 0.000 1.033 91 H CA 1.382 57.561 56.048 0.219 0.000 1.331 91 H CB 0.089 30.113 29.762 0.436 0.000 1.414 91 H HN 0.312 nan 8.280 nan 0.000 0.545 92 V N 0.838 120.855 119.914 0.171 0.000 2.295 92 V HA -0.273 3.983 4.120 0.227 0.000 0.246 92 V C 2.549 178.611 176.094 -0.052 0.000 1.049 92 V CA 1.975 64.168 62.300 -0.178 0.000 1.024 92 V CB -0.705 30.960 31.823 -0.263 0.000 0.648 92 V HN 0.579 nan 8.190 nan 0.000 0.447 93 H N 0.330 119.363 119.070 -0.062 0.000 2.319 93 H HA -0.172 4.519 4.556 0.226 0.000 0.299 93 H C 2.298 177.620 175.328 -0.009 0.000 1.092 93 H CA 2.229 58.249 56.048 -0.046 0.000 1.302 93 H CB -0.055 29.679 29.762 -0.048 0.000 1.373 93 H HN 0.421 nan 8.280 nan 0.000 0.497 94 T N 0.994 115.540 114.554 -0.012 0.000 2.821 94 T HA -0.125 4.361 4.350 0.227 0.000 0.267 94 T C 1.710 176.446 174.700 0.061 0.000 1.046 94 T CA 0.965 63.026 62.100 -0.065 0.000 1.139 94 T CB -0.476 68.294 68.868 -0.163 0.000 0.871 94 T HN 0.202 nan 8.240 nan 0.000 0.454 95 F N 2.209 122.110 119.950 -0.081 0.000 2.146 95 F HA 0.152 4.816 4.527 0.229 0.000 0.298 95 F C 2.391 178.128 175.800 -0.105 0.000 1.096 95 F CA 0.682 58.648 58.000 -0.057 0.000 1.275 95 F CB -1.013 37.960 39.000 -0.046 0.000 1.008 95 F HN 0.179 nan 8.300 nan 0.000 0.480 96 G N -1.262 107.452 108.800 -0.143 0.000 2.443 96 G HA2 -0.257 3.839 3.960 0.227 0.000 0.219 96 G HA3 -0.257 3.839 3.960 0.227 0.000 0.219 96 G C 1.823 176.595 174.900 -0.213 0.000 1.131 96 G CA 0.804 45.751 45.100 -0.254 0.000 0.775 96 G HN 0.486 nan 8.290 nan 0.000 0.547 97 H N 0.669 119.571 119.070 -0.281 0.000 2.299 97 H HA -0.134 4.558 4.556 0.227 0.000 0.302 97 H C 2.563 177.800 175.328 -0.151 0.000 1.078 97 H CA 1.851 57.748 56.048 -0.252 0.000 1.323 97 H CB -0.361 29.228 29.762 -0.289 0.000 1.381 97 H HN 0.399 nan 8.280 nan 0.000 0.498 98 C N 0.270 119.580 119.300 0.017 0.000 2.562 98 C HA 0.300 4.896 4.460 0.227 0.000 0.266 98 C C 1.129 176.065 174.990 -0.090 0.000 1.382 98 C CA -0.572 58.443 59.018 -0.006 0.000 1.742 98 C CB -1.556 26.248 27.740 0.106 0.000 1.812 98 C HN 0.481 nan 8.230 nan 0.000 0.559 99 C N 1.750 120.937 119.300 -0.188 0.000 2.955 99 C HA 0.375 4.971 4.460 0.227 0.000 0.262 99 C C -1.232 173.608 174.990 -0.249 0.000 1.279 99 C CA -0.622 58.238 59.018 -0.263 0.000 1.615 99 C CB -0.322 27.117 27.740 -0.501 0.000 1.755 99 C HN 0.419 nan 8.230 nan 0.000 0.452 100 P HA -0.101 nan 4.420 nan 0.000 0.218 100 P C 1.400 178.608 177.300 -0.153 0.000 1.149 100 P CA 1.388 64.378 63.100 -0.184 0.000 0.817 100 P CB 0.254 31.852 31.700 -0.170 0.000 0.785 101 K N -0.180 120.137 120.400 -0.138 0.000 2.007 101 K HA 0.028 4.484 4.320 0.227 0.000 0.206 101 K C 2.127 178.652 176.600 -0.124 0.000 1.047 101 K CA 1.517 57.737 56.287 -0.111 0.000 0.937 101 K CB -0.670 31.777 32.500 -0.089 0.000 0.718 101 K HN -0.000 nan 8.250 nan 0.000 0.438 102 A N 1.108 123.831 122.820 -0.162 0.000 2.208 102 A HA 0.179 4.635 4.320 0.227 0.000 0.209 102 A C 2.175 179.628 177.584 -0.218 0.000 1.161 102 A CA 0.937 52.867 52.037 -0.179 0.000 0.782 102 A CB -0.462 18.411 19.000 -0.213 0.000 0.816 102 A HN 0.287 nan 8.150 nan 0.000 0.477 103 A N 0.065 122.747 122.820 -0.230 0.000 1.927 103 A HA -0.077 4.379 4.320 0.227 0.000 0.220 103 A C 2.318 179.798 177.584 -0.174 0.000 1.185 103 A CA 2.076 53.976 52.037 -0.228 0.000 0.639 103 A CB -1.309 17.573 19.000 -0.195 0.000 0.820 103 A HN 0.786 nan 8.150 nan 0.000 0.451 104 G N -0.152 108.567 108.800 -0.135 0.000 2.471 104 G HA2 0.032 4.128 3.960 0.227 0.000 0.219 104 G HA3 0.032 4.128 3.960 0.227 0.000 0.219 104 G C 1.117 175.957 174.900 -0.100 0.000 1.125 104 G CA 1.252 46.290 45.100 -0.104 0.000 0.775 104 G HN 0.957 nan 8.290 nan 0.000 0.548 105 I N -1.944 118.561 120.570 -0.108 0.000 4.154 105 I HA 0.440 4.746 4.170 0.227 0.000 0.334 105 I C 0.304 176.372 176.117 -0.083 0.000 1.371 105 I CA -1.579 59.671 61.300 -0.084 0.000 1.110 105 I CB 0.065 38.030 38.000 -0.058 0.000 1.085 105 I HN -0.149 nan 8.210 nan 0.000 0.398 106 I N 2.619 123.100 120.570 -0.150 0.000 2.556 106 I HA 0.116 4.422 4.170 0.227 0.000 0.284 106 I C 0.884 176.906 176.117 -0.157 0.000 1.114 106 I CA 0.043 61.212 61.300 -0.218 0.000 1.418 106 I CB -0.143 37.605 38.000 -0.420 0.000 1.394 106 I HN 0.387 nan 8.210 nan 0.000 0.552 107 H N 3.163 122.110 119.070 -0.205 0.000 3.109 107 H HA -0.160 4.532 4.556 0.227 0.000 0.245 107 H C -0.363 174.959 175.328 -0.009 0.000 1.187 107 H CA 0.044 56.111 56.048 0.031 0.000 1.136 107 H CB -1.151 28.586 29.762 -0.042 0.000 1.243 107 H HN 0.419 nan 8.280 nan 0.000 0.328 108 L N 0.669 121.863 121.223 -0.049 0.000 2.597 108 L HA 0.366 4.842 4.340 0.227 0.000 0.271 108 L C 1.553 178.254 176.870 -0.281 0.000 1.157 108 L CA 1.839 56.594 54.840 -0.141 0.000 0.928 108 L CB -0.111 41.889 42.059 -0.099 0.000 1.216 108 L HN 0.618 nan 8.230 nan 0.000 0.481 109 G N 2.963 111.490 108.800 -0.455 0.000 2.225 109 G HA2 -0.219 3.877 3.960 0.227 0.000 0.254 109 G HA3 -0.219 3.877 3.960 0.227 0.000 0.254 109 G C 0.431 174.729 174.900 -1.005 0.000 0.988 109 G CA 0.215 44.770 45.100 -0.909 0.000 0.625 109 G HN 1.198 nan 8.290 nan 0.000 0.527 110 A N -0.305 122.152 122.820 -0.606 0.000 2.286 110 A HA 0.822 5.278 4.320 0.227 0.000 0.286 110 A C 0.508 177.838 177.584 -0.424 0.000 1.097 110 A CA 1.069 52.852 52.037 -0.422 0.000 0.821 110 A CB 1.037 19.765 19.000 -0.453 0.000 1.076 110 A HN 1.073 nan 8.150 nan 0.000 0.490 111 T N -0.388 114.126 114.554 -0.066 0.000 2.936 111 T HA 0.356 4.842 4.350 0.227 0.000 0.282 111 T C 1.569 176.458 174.700 0.316 0.000 1.003 111 T CA 0.198 62.369 62.100 0.118 0.000 1.005 111 T CB 0.929 69.854 68.868 0.094 0.000 1.097 111 T HN 0.586 nan 8.240 nan 0.000 0.532 112 S N 0.854 116.753 115.700 0.331 0.000 2.380 112 S HA -0.160 4.446 4.470 0.227 0.000 0.229 112 S C 2.277 176.920 174.600 0.071 0.000 1.043 112 S CA 1.598 59.945 58.200 0.245 0.000 1.038 112 S CB -0.676 62.651 63.200 0.211 0.000 0.872 112 S HN 0.832 nan 8.310 nan 0.000 0.456 113 C N 0.603 119.934 119.300 0.052 0.000 2.409 113 C HA -0.069 4.527 4.460 0.227 0.000 0.288 113 C C 2.242 177.199 174.990 -0.055 0.000 1.395 113 C CA 0.246 59.244 59.018 -0.033 0.000 1.792 113 C CB -1.740 25.984 27.740 -0.028 0.000 1.847 113 C HN 0.702 nan 8.230 nan 0.000 0.534 114 Y N 2.221 122.485 120.300 -0.060 0.000 2.165 114 Y HA -0.208 4.479 4.550 0.229 0.000 0.286 114 Y C 2.323 178.091 175.900 -0.220 0.000 1.155 114 Y CA 2.352 60.401 58.100 -0.086 0.000 1.164 114 Y CB -0.274 38.204 38.460 0.029 0.000 0.978 114 Y HN 0.295 nan 8.280 nan 0.000 0.513 115 V N -2.516 117.048 119.914 -0.583 0.000 2.685 115 V HA 0.251 4.507 4.120 0.227 0.000 0.244 115 V C 2.282 177.893 176.094 -0.804 0.000 1.054 115 V CA 1.325 63.033 62.300 -0.987 0.000 1.076 115 V CB -1.199 29.700 31.823 -1.540 0.000 0.725 115 V HN 0.330 nan 8.190 nan 0.000 0.467 116 G N 0.161 108.591 108.800 -0.617 0.000 2.404 116 G HA2 -0.182 3.914 3.960 0.227 0.000 0.215 116 G HA3 -0.182 3.914 3.960 0.227 0.000 0.215 116 G C 1.165 176.033 174.900 -0.054 0.000 1.174 116 G CA 1.159 46.130 45.100 -0.215 0.000 0.780 116 G HN 0.512 nan 8.290 nan 0.000 0.537 117 D N 0.249 120.589 120.400 -0.100 0.000 2.137 117 D HA -0.026 4.750 4.640 0.227 0.000 0.202 117 D C 2.423 178.728 176.300 0.009 0.000 0.970 117 D CA 0.413 54.428 54.000 0.024 0.000 0.837 117 D CB -0.112 40.690 40.800 0.003 0.000 0.981 117 D HN 0.072 nan 8.370 nan 0.000 0.475 118 N N -0.145 118.418 118.700 -0.228 0.000 2.188 118 N HA -0.087 4.789 4.740 0.227 0.000 0.184 118 N C 1.687 177.170 175.510 -0.044 0.000 1.018 118 N CA 1.007 53.853 53.050 -0.340 0.000 0.858 118 N CB -0.376 37.732 38.487 -0.631 0.000 0.989 118 N HN 0.146 nan 8.380 nan 0.000 0.426 119 T N 1.618 116.145 114.554 -0.045 0.000 2.746 119 T HA -0.103 4.383 4.350 0.227 0.000 0.267 119 T C 1.141 175.882 174.700 0.068 0.000 1.039 119 T CA 1.098 63.218 62.100 0.034 0.000 1.142 119 T CB -0.215 68.719 68.868 0.110 0.000 0.866 119 T HN 0.195 nan 8.240 nan 0.000 0.444 120 D N 0.986 121.448 120.400 0.104 0.000 2.144 120 D HA -0.007 4.769 4.640 0.227 0.000 0.199 120 D C 2.088 178.464 176.300 0.127 0.000 0.984 120 D CA 0.734 54.820 54.000 0.144 0.000 0.834 120 D CB -0.250 40.695 40.800 0.242 0.000 0.955 120 D HN 0.338 nan 8.370 nan 0.000 0.465 121 L N 0.236 121.520 121.223 0.101 0.000 2.072 121 L HA -0.056 4.420 4.340 0.227 0.000 0.205 121 L C 2.517 179.567 176.870 0.301 0.000 1.079 121 L CA 0.487 55.382 54.840 0.092 0.000 0.752 121 L CB -0.178 41.834 42.059 -0.079 0.000 0.906 121 L HN -0.024 nan 8.230 nan 0.000 0.436 122 I N -0.101 120.663 120.570 0.323 0.000 2.179 122 I HA -0.328 3.978 4.170 0.227 0.000 0.242 122 I C 2.408 178.619 176.117 0.156 0.000 1.088 122 I CA 1.584 63.090 61.300 0.345 0.000 1.357 122 I CB -0.157 38.026 38.000 0.304 0.000 1.051 122 I HN 0.168 nan 8.210 nan 0.000 0.409 123 I N 0.306 120.915 120.570 0.066 0.000 2.179 123 I HA -0.311 3.995 4.170 0.227 0.000 0.242 123 I C 2.431 178.388 176.117 -0.267 0.000 1.088 123 I CA 1.450 62.672 61.300 -0.130 0.000 1.357 123 I CB -0.248 37.618 38.000 -0.223 0.000 1.051 123 I HN 0.192 nan 8.210 nan 0.000 0.409 124 L N -0.010 121.138 121.223 -0.124 0.000 2.046 124 L HA -0.226 4.250 4.340 0.227 0.000 0.208 124 L C 2.757 179.539 176.870 -0.146 0.000 1.077 124 L CA 1.394 56.133 54.840 -0.168 0.000 0.747 124 L CB -0.518 41.572 42.059 0.052 0.000 0.896 124 L HN 0.197 nan 8.230 nan 0.000 0.432 125 R N -0.123 120.365 120.500 -0.019 0.000 2.090 125 R HA -0.108 4.368 4.340 0.227 0.000 0.228 125 R C 2.120 178.375 176.300 -0.075 0.000 1.110 125 R CA 1.174 57.259 56.100 -0.024 0.000 0.973 125 R CB 0.013 30.288 30.300 -0.041 0.000 0.869 125 R HN 0.351 nan 8.270 nan 0.000 0.440 126 N N 0.616 119.256 118.700 -0.099 0.000 2.120 126 N HA -0.128 4.748 4.740 0.227 0.000 0.188 126 N C 1.509 176.919 175.510 -0.166 0.000 1.024 126 N CA 1.499 54.477 53.050 -0.120 0.000 0.852 126 N CB -0.356 38.056 38.487 -0.125 0.000 1.003 126 N HN 0.244 nan 8.380 nan 0.000 0.424 127 A N 0.994 123.632 122.820 -0.303 0.000 1.877 127 A HA -0.067 4.389 4.320 0.227 0.000 0.216 127 A C 2.340 179.901 177.584 -0.038 0.000 1.186 127 A CA 0.999 52.842 52.037 -0.324 0.000 0.620 127 A CB -0.827 17.622 19.000 -0.918 0.000 0.822 127 A HN 0.227 nan 8.150 nan 0.000 0.443 128 L N -0.470 120.760 121.223 0.012 0.000 2.042 128 L HA -0.208 4.267 4.340 0.227 0.000 0.210 128 L C 1.974 178.919 176.870 0.125 0.000 1.076 128 L CA 1.499 56.468 54.840 0.214 0.000 0.749 128 L CB -0.612 41.562 42.059 0.191 0.000 0.893 128 L HN 0.292 nan 8.230 nan 0.000 0.432 129 D N -0.225 120.206 120.400 0.051 0.000 2.263 129 D HA -0.116 4.660 4.640 0.227 0.000 0.208 129 D C 2.320 178.654 176.300 0.057 0.000 0.971 129 D CA 0.978 55.005 54.000 0.046 0.000 0.867 129 D CB 0.050 40.850 40.800 -0.000 0.000 0.929 129 D HN 0.308 nan 8.370 nan 0.000 0.492 130 L N -0.146 121.107 121.223 0.050 0.000 2.131 130 L HA -0.011 4.465 4.340 0.227 0.000 0.206 130 L C 2.400 179.321 176.870 0.086 0.000 1.087 130 L CA 0.403 55.278 54.840 0.058 0.000 0.767 130 L CB -0.175 41.913 42.059 0.048 0.000 0.917 130 L HN 0.035 nan 8.230 nan 0.000 0.441 131 L N -0.465 120.833 121.223 0.125 0.000 2.093 131 L HA -0.200 4.276 4.340 0.227 0.000 0.208 131 L C 2.529 179.434 176.870 0.059 0.000 1.085 131 L CA 1.023 55.932 54.840 0.114 0.000 0.755 131 L CB -0.410 41.752 42.059 0.170 0.000 0.904 131 L HN 0.258 nan 8.230 nan 0.000 0.435 132 L N -0.059 121.209 121.223 0.075 0.000 1.989 132 L HA -0.186 4.290 4.340 0.227 0.000 0.211 132 L C -0.138 176.683 176.870 -0.081 0.000 1.071 132 L CA 1.767 56.628 54.840 0.036 0.000 0.749 132 L CB -1.728 40.438 42.059 0.179 0.000 0.890 132 L HN 0.225 nan 8.230 nan 0.000 0.431 133 P HA -0.148 nan 4.420 nan 0.000 0.218 133 P C 1.214 178.484 177.300 -0.049 0.000 1.149 133 P CA 1.295 64.406 63.100 0.018 0.000 0.817 133 P CB 0.015 31.786 31.700 0.118 0.000 0.785 134 K N -0.795 119.591 120.400 -0.023 0.000 2.057 134 K HA -0.111 4.344 4.320 0.227 0.000 0.206 134 K C 1.955 178.521 176.600 -0.056 0.000 1.050 134 K CA 1.013 57.286 56.287 -0.023 0.000 0.935 134 K CB -0.881 31.622 32.500 0.004 0.000 0.715 134 K HN 0.073 nan 8.250 nan 0.000 0.439 135 L N 1.204 122.379 121.223 -0.081 0.000 2.056 135 L HA -0.078 4.397 4.340 0.227 0.000 0.207 135 L C 2.198 178.979 176.870 -0.148 0.000 1.078 135 L CA 1.658 56.440 54.840 -0.096 0.000 0.749 135 L CB -0.667 41.340 42.059 -0.088 0.000 0.901 135 L HN 0.114 nan 8.230 nan 0.000 0.433 136 A N -0.453 122.198 122.820 -0.281 0.000 1.908 136 A HA -0.260 4.196 4.320 0.227 0.000 0.218 136 A C 2.545 180.048 177.584 -0.135 0.000 1.181 136 A CA 1.875 53.708 52.037 -0.340 0.000 0.627 136 A CB -0.637 17.901 19.000 -0.771 0.000 0.818 136 A HN 0.495 nan 8.150 nan 0.000 0.445 137 R N -0.550 119.896 120.500 -0.089 0.000 2.081 137 R HA -0.086 4.390 4.340 0.227 0.000 0.235 137 R C 2.000 178.292 176.300 -0.013 0.000 1.131 137 R CA 1.614 57.698 56.100 -0.027 0.000 0.960 137 R CB -0.398 29.894 30.300 -0.014 0.000 0.856 137 R HN 0.326 nan 8.270 nan 0.000 0.436 138 V N 1.220 121.119 119.914 -0.024 0.000 2.287 138 V HA -0.293 3.963 4.120 0.227 0.000 0.248 138 V C 2.295 178.399 176.094 0.017 0.000 1.053 138 V CA 2.015 64.309 62.300 -0.010 0.000 1.027 138 V CB -0.386 31.424 31.823 -0.022 0.000 0.646 138 V HN 0.345 nan 8.190 nan 0.000 0.447 139 I N -0.145 120.429 120.570 0.007 0.000 2.208 139 I HA -0.265 4.041 4.170 0.227 0.000 0.245 139 I C 2.727 178.881 176.117 0.061 0.000 1.097 139 I CA 1.871 63.192 61.300 0.036 0.000 1.363 139 I CB -0.451 37.550 38.000 0.002 0.000 1.051 139 I HN 0.315 nan 8.210 nan 0.000 0.413 140 S N 0.492 116.221 115.700 0.048 0.000 2.356 140 S HA -0.158 4.448 4.470 0.227 0.000 0.223 140 S C 2.251 176.907 174.600 0.094 0.000 1.032 140 S CA 1.210 59.458 58.200 0.080 0.000 1.005 140 S CB -0.092 63.143 63.200 0.058 0.000 0.867 140 S HN 0.263 nan 8.310 nan 0.000 0.449 141 R N 0.842 121.385 120.500 0.071 0.000 2.075 141 R HA 0.097 4.573 4.340 0.227 0.000 0.232 141 R C 2.342 178.716 176.300 0.122 0.000 1.126 141 R CA 0.907 57.054 56.100 0.078 0.000 0.963 141 R CB -1.259 29.064 30.300 0.039 0.000 0.858 141 R HN 0.455 nan 8.270 nan 0.000 0.435 142 L N 0.376 121.674 121.223 0.126 0.000 2.083 142 L HA -0.097 4.379 4.340 0.227 0.000 0.209 142 L C 2.611 179.619 176.870 0.231 0.000 1.083 142 L CA 1.243 56.201 54.840 0.197 0.000 0.752 142 L CB -0.663 41.518 42.059 0.203 0.000 0.899 142 L HN 0.135 nan 8.230 nan 0.000 0.433 143 A N -0.126 122.799 122.820 0.175 0.000 1.933 143 A HA -0.233 4.223 4.320 0.227 0.000 0.218 143 A C 1.916 179.610 177.584 0.183 0.000 1.175 143 A CA 1.945 54.079 52.037 0.162 0.000 0.628 143 A CB -0.456 18.637 19.000 0.154 0.000 0.814 143 A HN 0.359 nan 8.150 nan 0.000 0.444 144 D N -1.100 119.410 120.400 0.185 0.000 2.097 144 D HA -0.130 4.646 4.640 0.227 0.000 0.195 144 D C 1.622 178.022 176.300 0.167 0.000 0.989 144 D CA 1.225 55.320 54.000 0.158 0.000 0.827 144 D CB -0.465 40.415 40.800 0.132 0.000 0.966 144 D HN 0.464 nan 8.370 nan 0.000 0.456 145 F N 1.800 121.782 119.950 0.053 0.000 2.102 145 F HA -0.155 4.510 4.527 0.230 0.000 0.298 145 F C 2.234 178.051 175.800 0.029 0.000 1.105 145 F CA 1.534 59.557 58.000 0.039 0.000 1.239 145 F CB -0.301 38.731 39.000 0.054 0.000 0.991 145 F HN -0.069 nan 8.300 nan 0.000 0.474 146 A N 0.013 122.884 122.820 0.086 0.000 1.933 146 A HA -0.234 4.222 4.320 0.227 0.000 0.218 146 A C 2.318 179.856 177.584 -0.077 0.000 1.175 146 A CA 1.890 53.906 52.037 -0.034 0.000 0.628 146 A CB -0.832 18.211 19.000 0.071 0.000 0.814 146 A HN 0.478 nan 8.150 nan 0.000 0.444 147 K N -0.315 120.080 120.400 -0.008 0.000 2.025 147 K HA -0.188 4.268 4.320 0.227 0.000 0.207 147 K C 2.109 178.676 176.600 -0.055 0.000 1.049 147 K CA 1.600 57.888 56.287 0.002 0.000 0.933 147 K CB -0.213 32.333 32.500 0.076 0.000 0.714 147 K HN 0.599 nan 8.250 nan 0.000 0.438 148 E N -0.000 120.148 120.200 -0.086 0.000 2.110 148 E HA -0.168 4.318 4.350 0.227 0.000 0.193 148 E C 0.981 177.468 176.600 -0.188 0.000 0.988 148 E CA 0.912 57.243 56.400 -0.114 0.000 0.804 148 E CB 0.284 29.923 29.700 -0.102 0.000 0.745 148 E HN 0.133 nan 8.360 nan 0.000 0.458 149 R N -0.492 119.817 120.500 -0.318 0.000 2.507 149 R HA 0.253 4.729 4.340 0.227 0.000 0.298 149 R C 1.309 177.475 176.300 -0.223 0.000 0.999 149 R CA 0.538 56.435 56.100 -0.339 0.000 1.082 149 R CB 0.361 30.278 30.300 -0.639 0.000 1.246 149 R HN 0.130 nan 8.270 nan 0.000 0.553 150 A N 0.484 123.213 122.820 -0.153 0.000 1.978 150 A HA -0.109 4.347 4.320 0.227 0.000 0.220 150 A C 1.789 179.323 177.584 -0.084 0.000 1.170 150 A CA 1.699 53.675 52.037 -0.102 0.000 0.636 150 A CB 0.009 18.974 19.000 -0.059 0.000 0.810 150 A HN 0.193 nan 8.150 nan 0.000 0.448 151 S N -1.482 114.172 115.700 -0.077 0.000 2.523 151 S HA 0.235 4.841 4.470 0.227 0.000 0.217 151 S C 0.202 174.768 174.600 -0.056 0.000 0.996 151 S CA -0.517 57.649 58.200 -0.057 0.000 0.921 151 S CB -0.063 63.111 63.200 -0.042 0.000 0.829 151 S HN 0.363 nan 8.310 nan 0.000 0.495 152 L N 4.532 125.710 121.223 -0.075 0.000 2.485 152 L HA 0.291 4.767 4.340 0.227 0.000 0.279 152 L C -2.748 174.093 176.870 -0.049 0.000 1.124 152 L CA -2.006 52.798 54.840 -0.061 0.000 0.888 152 L CB -0.125 41.887 42.059 -0.078 0.000 1.217 152 L HN -0.112 nan 8.230 nan 0.000 0.464 153 P HA 0.160 nan 4.420 nan 0.000 0.268 153 P C -0.834 176.447 177.300 -0.030 0.000 1.205 153 P CA -0.049 63.034 63.100 -0.028 0.000 0.771 153 P CB 0.807 32.499 31.700 -0.014 0.000 0.858 154 T N 2.457 116.984 114.554 -0.044 0.000 2.923 154 T HA 0.357 4.843 4.350 0.227 0.000 0.311 154 T C -1.155 173.477 174.700 -0.113 0.000 1.183 154 T CA -0.697 61.374 62.100 -0.047 0.000 1.020 154 T CB 0.446 69.310 68.868 -0.007 0.000 1.165 154 T HN 0.130 nan 8.240 nan 0.000 0.482 155 L N 4.140 125.256 121.223 -0.179 0.000 2.534 155 L HA 0.519 4.995 4.340 0.227 0.000 0.271 155 L C 0.988 177.539 176.870 -0.531 0.000 1.178 155 L CA 0.586 55.207 54.840 -0.365 0.000 0.907 155 L CB -0.112 41.661 42.059 -0.476 0.000 1.164 155 L HN 0.763 nan 8.230 nan 0.000 0.482 156 G N 4.247 112.822 108.800 -0.375 0.000 2.527 156 G HA2 0.347 4.443 3.960 0.227 0.000 0.248 156 G HA3 0.347 4.443 3.960 0.227 0.000 0.248 156 G C -1.080 173.583 174.900 -0.395 0.000 1.231 156 G CA -0.348 44.591 45.100 -0.269 0.000 0.838 156 G HN 0.467 nan 8.290 nan 0.000 0.570 157 F N 0.339 120.357 119.950 0.114 0.000 2.539 157 F HA 0.489 5.152 4.527 0.227 0.000 0.328 157 F C 0.495 176.388 175.800 0.154 0.000 1.148 157 F CA -0.795 57.311 58.000 0.177 0.000 0.940 157 F CB 2.487 41.678 39.000 0.318 0.000 1.194 157 F HN 0.585 nan 8.300 nan 0.000 0.438 158 T N -0.783 113.979 114.554 0.346 0.000 2.886 158 T HA 0.364 4.850 4.350 0.227 0.000 0.292 158 T C -0.139 174.773 174.700 0.353 0.000 1.012 158 T CA -0.536 61.715 62.100 0.253 0.000 0.982 158 T CB 1.291 70.267 68.868 0.180 0.000 1.018 158 T HN 0.807 nan 8.240 nan 0.000 0.451 159 H N 0.927 120.092 119.070 0.158 0.000 3.047 159 H HA -0.191 4.501 4.556 0.227 0.000 0.263 159 H C 0.256 175.721 175.328 0.229 0.000 1.168 159 H CA 0.989 57.124 56.048 0.146 0.000 1.152 159 H CB -1.213 28.607 29.762 0.098 0.000 1.278 159 H HN 0.889 nan 8.280 nan 0.000 0.339 160 F N 0.266 120.309 119.950 0.156 0.000 3.004 160 F HA -0.275 4.389 4.527 0.229 0.000 0.264 160 F C -0.159 175.736 175.800 0.158 0.000 0.979 160 F CA 1.119 59.158 58.000 0.066 0.000 0.896 160 F CB -0.756 38.193 39.000 -0.086 0.000 0.813 160 F HN 0.336 nan 8.300 nan 0.000 0.804 161 Q N 0.523 120.524 119.800 0.334 0.000 2.413 161 Q HA 0.506 4.982 4.340 0.227 0.000 0.276 161 Q C -2.419 173.753 176.000 0.286 0.000 1.099 161 Q CA -1.980 53.944 55.803 0.202 0.000 0.814 161 Q CB 1.815 30.610 28.738 0.096 0.000 1.379 161 Q HN -0.049 nan 8.270 nan 0.000 0.436 162 P HA 0.133 nan 4.420 nan 0.000 0.264 162 P C -1.261 176.037 177.300 -0.004 0.000 1.193 162 P CA 0.462 63.565 63.100 0.005 0.000 0.763 162 P CB 0.500 32.197 31.700 -0.004 0.000 0.810 163 A N 2.660 125.439 122.820 -0.069 0.000 2.583 163 A HA 0.442 4.898 4.320 0.227 0.000 0.289 163 A C -0.702 176.849 177.584 -0.054 0.000 1.151 163 A CA -0.740 51.286 52.037 -0.018 0.000 0.695 163 A CB 0.640 19.667 19.000 0.044 0.000 1.290 163 A HN 0.429 nan 8.150 nan 0.000 0.419 164 Q N 0.567 120.362 119.800 -0.008 0.000 2.368 164 Q HA 0.096 4.572 4.340 0.227 0.000 0.331 164 Q C -0.520 175.465 176.000 -0.024 0.000 1.086 164 Q CA 0.376 56.184 55.803 0.007 0.000 1.031 164 Q CB -0.086 28.674 28.738 0.037 0.000 1.125 164 Q HN 0.546 nan 8.270 nan 0.000 0.389 165 L N 3.046 124.259 121.223 -0.018 0.000 2.514 165 L HA -0.005 4.471 4.340 0.227 0.000 0.280 165 L C 0.823 177.674 176.870 -0.033 0.000 1.223 165 L CA 0.437 55.250 54.840 -0.045 0.000 0.864 165 L CB 0.293 42.345 42.059 -0.012 0.000 1.118 165 L HN 0.718 nan 8.230 nan 0.000 0.494 166 T N 0.918 115.436 114.554 -0.060 0.000 2.735 166 T HA 0.588 5.074 4.350 0.227 0.000 0.262 166 T C -0.206 174.458 174.700 -0.060 0.000 0.955 166 T CA -0.093 61.973 62.100 -0.057 0.000 1.022 166 T CB 1.721 70.548 68.868 -0.068 0.000 1.455 166 T HN 0.804 nan 8.240 nan 0.000 0.583 167 T N -0.975 113.534 114.554 -0.075 0.000 2.924 167 T HA 0.531 5.017 4.350 0.227 0.000 0.291 167 T C 1.312 175.950 174.700 -0.103 0.000 1.045 167 T CA -0.586 61.466 62.100 -0.080 0.000 1.015 167 T CB 1.099 69.917 68.868 -0.083 0.000 1.103 167 T HN 0.231 nan 8.240 nan 0.000 0.496 168 V N 1.902 121.756 119.914 -0.100 0.000 2.287 168 V HA -0.066 4.190 4.120 0.227 0.000 0.248 168 V C 2.883 178.870 176.094 -0.179 0.000 1.053 168 V CA 2.651 64.888 62.300 -0.105 0.000 1.027 168 V CB -1.430 30.334 31.823 -0.098 0.000 0.646 168 V HN 1.117 nan 8.190 nan 0.000 0.447 169 G N -0.217 108.452 108.800 -0.220 0.000 2.418 169 G HA2 -0.330 3.766 3.960 0.227 0.000 0.217 169 G HA3 -0.330 3.766 3.960 0.227 0.000 0.217 169 G C 1.579 176.378 174.900 -0.168 0.000 1.158 169 G CA 1.197 46.174 45.100 -0.204 0.000 0.771 169 G HN 0.496 nan 8.290 nan 0.000 0.545 170 K N 0.894 121.195 120.400 -0.164 0.000 2.057 170 K HA -0.014 4.442 4.320 0.227 0.000 0.206 170 K C 2.395 178.839 176.600 -0.260 0.000 1.050 170 K CA 1.375 57.557 56.287 -0.176 0.000 0.935 170 K CB -0.412 32.005 32.500 -0.138 0.000 0.715 170 K HN 0.274 nan 8.250 nan 0.000 0.439 171 R N -0.299 120.022 120.500 -0.298 0.000 2.096 171 R HA -0.136 4.340 4.340 0.227 0.000 0.235 171 R C 2.345 178.117 176.300 -0.880 0.000 1.127 171 R CA 1.702 57.526 56.100 -0.459 0.000 0.968 171 R CB -0.883 29.197 30.300 -0.367 0.000 0.861 171 R HN 0.436 nan 8.270 nan 0.000 0.440 172 C N 0.176 119.015 119.300 -0.769 0.000 2.413 172 C HA -0.123 4.473 4.460 0.227 0.000 0.277 172 C C 2.798 177.597 174.990 -0.318 0.000 1.265 172 C CA 0.919 59.511 59.018 -0.710 0.000 1.752 172 C CB -1.245 26.449 27.740 -0.076 0.000 1.998 172 C HN 0.775 nan 8.230 nan 0.000 0.489 173 C N 0.624 119.781 119.300 -0.238 0.000 2.422 173 C HA -0.072 4.524 4.460 0.227 0.000 0.279 173 C C 2.533 177.356 174.990 -0.278 0.000 1.305 173 C CA 0.985 59.896 59.018 -0.178 0.000 1.757 173 C CB -1.525 26.028 27.740 -0.311 0.000 1.962 173 C HN 0.644 nan 8.230 nan 0.000 0.499 174 L N -0.446 120.588 121.223 -0.314 0.000 2.012 174 L HA -0.181 4.295 4.340 0.227 0.000 0.210 174 L C 2.718 179.623 176.870 0.059 0.000 1.073 174 L CA 1.750 56.485 54.840 -0.176 0.000 0.748 174 L CB -0.817 41.144 42.059 -0.163 0.000 0.891 174 L HN 0.474 nan 8.230 nan 0.000 0.431 175 W N 0.642 121.938 121.300 -0.006 0.000 2.354 175 W HA -0.102 4.698 4.660 0.233 0.000 0.315 175 W C 2.486 179.030 176.519 0.041 0.000 1.206 175 W CA 0.341 57.694 57.345 0.013 0.000 1.290 175 W CB -1.216 28.253 29.460 0.016 0.000 1.152 175 W HN 0.078 nan 8.180 nan 0.000 0.489 176 I N 0.409 121.165 120.570 0.310 0.000 2.163 176 I HA -0.377 3.929 4.170 0.227 0.000 0.243 176 I C 2.665 178.952 176.117 0.283 0.000 1.085 176 I CA 2.065 63.534 61.300 0.281 0.000 1.347 176 I CB -0.798 37.414 38.000 0.352 0.000 1.044 176 I HN 0.066 nan 8.210 nan 0.000 0.408 177 Q N 1.001 120.963 119.800 0.271 0.000 2.050 177 Q HA -0.269 4.207 4.340 0.227 0.000 0.202 177 Q C 1.732 177.823 176.000 0.151 0.000 0.980 177 Q CA 2.159 58.114 55.803 0.253 0.000 0.840 177 Q CB 0.010 28.754 28.738 0.010 0.000 0.898 177 Q HN 0.407 nan 8.270 nan 0.000 0.424 178 D N 0.339 120.808 120.400 0.116 0.000 2.123 178 D HA -0.153 4.623 4.640 0.227 0.000 0.196 178 D C 1.896 178.241 176.300 0.076 0.000 0.992 178 D CA 1.133 55.184 54.000 0.085 0.000 0.833 178 D CB -0.147 40.703 40.800 0.083 0.000 0.954 178 D HN 0.309 nan 8.370 nan 0.000 0.455 179 L N -0.133 121.144 121.223 0.090 0.000 2.141 179 L HA -0.144 4.332 4.340 0.227 0.000 0.209 179 L C 2.464 179.362 176.870 0.047 0.000 1.094 179 L CA 0.525 55.399 54.840 0.057 0.000 0.763 179 L CB -0.303 41.791 42.059 0.059 0.000 0.908 179 L HN 0.162 nan 8.230 nan 0.000 0.437 180 C N -0.300 119.046 119.300 0.077 0.000 2.429 180 C HA -0.168 4.428 4.460 0.227 0.000 0.277 180 C C 2.887 177.910 174.990 0.055 0.000 1.262 180 C CA 0.786 59.840 59.018 0.061 0.000 1.733 180 C CB -0.603 27.191 27.740 0.088 0.000 2.010 180 C HN 0.493 nan 8.230 nan 0.000 0.483 181 M N 0.620 120.259 119.600 0.064 0.000 2.117 181 M HA -0.155 4.461 4.480 0.227 0.000 0.262 181 M C 1.788 178.109 176.300 0.035 0.000 1.065 181 M CA 1.675 57.005 55.300 0.050 0.000 1.114 181 M CB -0.593 32.036 32.600 0.048 0.000 1.361 181 M HN 0.391 nan 8.290 nan 0.000 0.408 182 D N 0.554 120.971 120.400 0.028 0.000 2.117 182 D HA -0.150 4.626 4.640 0.227 0.000 0.197 182 D C 1.952 178.261 176.300 0.015 0.000 0.987 182 D CA 1.217 55.225 54.000 0.014 0.000 0.829 182 D CB -0.398 40.404 40.800 0.002 0.000 0.961 182 D HN 0.228 nan 8.370 nan 0.000 0.460 183 L N 1.230 122.459 121.223 0.009 0.000 2.042 183 L HA -0.221 4.254 4.340 0.227 0.000 0.210 183 L C 2.267 179.162 176.870 0.042 0.000 1.076 183 L CA 1.744 56.585 54.840 0.003 0.000 0.749 183 L CB -0.519 41.520 42.059 -0.033 0.000 0.893 183 L HN -0.019 nan 8.230 nan 0.000 0.432 184 Q N -0.930 118.898 119.800 0.046 0.000 2.084 184 Q HA -0.190 4.286 4.340 0.227 0.000 0.202 184 Q C 1.991 178.021 176.000 0.049 0.000 0.978 184 Q CA 1.580 57.416 55.803 0.054 0.000 0.844 184 Q CB -0.210 28.557 28.738 0.048 0.000 0.898 184 Q HN 0.563 nan 8.270 nan 0.000 0.426 185 N N 0.449 119.173 118.700 0.040 0.000 2.084 185 N HA -0.134 4.742 4.740 0.227 0.000 0.190 185 N C 1.658 177.196 175.510 0.047 0.000 1.030 185 N CA 1.017 54.089 53.050 0.038 0.000 0.849 185 N CB -0.280 38.222 38.487 0.026 0.000 1.012 185 N HN 0.096 nan 8.380 nan 0.000 0.423 186 L N 1.166 122.419 121.223 0.049 0.000 2.083 186 L HA -0.112 4.364 4.340 0.227 0.000 0.209 186 L C 2.212 179.133 176.870 0.084 0.000 1.083 186 L CA 1.428 56.310 54.840 0.070 0.000 0.752 186 L CB -0.698 41.401 42.059 0.067 0.000 0.899 186 L HN 0.077 nan 8.230 nan 0.000 0.433 187 K N -0.126 120.324 120.400 0.084 0.000 2.057 187 K HA -0.147 4.309 4.320 0.227 0.000 0.206 187 K C 2.314 178.950 176.600 0.060 0.000 1.050 187 K CA 1.315 57.654 56.287 0.088 0.000 0.935 187 K CB -0.216 32.352 32.500 0.113 0.000 0.715 187 K HN 0.084 nan 8.250 nan 0.000 0.439 188 R N -0.097 120.435 120.500 0.053 0.000 2.080 188 R HA -0.100 4.376 4.340 0.227 0.000 0.236 188 R C 1.991 178.317 176.300 0.044 0.000 1.137 188 R CA 1.826 57.950 56.100 0.041 0.000 0.943 188 R CB -0.415 29.908 30.300 0.039 0.000 0.846 188 R HN 0.097 nan 8.270 nan 0.000 0.431 189 V N 1.707 121.655 119.914 0.058 0.000 2.407 189 V HA -0.249 4.007 4.120 0.227 0.000 0.248 189 V C 2.703 178.841 176.094 0.073 0.000 1.055 189 V CA 1.856 64.198 62.300 0.070 0.000 1.049 189 V CB -0.740 31.136 31.823 0.088 0.000 0.662 189 V HN 0.393 nan 8.190 nan 0.000 0.455 190 R N 0.433 120.975 120.500 0.071 0.000 2.080 190 R HA -0.193 4.283 4.340 0.227 0.000 0.236 190 R C 1.968 178.273 176.300 0.008 0.000 1.137 190 R CA 2.303 58.433 56.100 0.049 0.000 0.943 190 R CB -0.726 29.603 30.300 0.047 0.000 0.846 190 R HN 0.479 nan 8.270 nan 0.000 0.431 191 D N 0.549 120.951 120.400 0.004 0.000 2.219 191 D HA -0.107 4.669 4.640 0.227 0.000 0.205 191 D C 1.003 177.296 176.300 -0.011 0.000 0.970 191 D CA 1.036 55.024 54.000 -0.019 0.000 0.851 191 D CB -0.209 40.583 40.800 -0.013 0.000 0.943 191 D HN 0.268 nan 8.370 nan 0.000 0.488 192 D N -0.170 120.236 120.400 0.009 0.000 2.340 192 D HA 0.024 4.800 4.640 0.227 0.000 0.220 192 D C 0.504 176.809 176.300 0.008 0.000 1.039 192 D CA -0.206 53.797 54.000 0.004 0.000 0.866 192 D CB 0.102 40.910 40.800 0.014 0.000 0.913 192 D HN 0.117 nan 8.370 nan 0.000 0.523 193 L N 1.522 122.775 121.223 0.050 0.000 2.462 193 L HA 0.098 4.574 4.340 0.227 0.000 0.272 193 L C 0.367 177.334 176.870 0.161 0.000 1.166 193 L CA 0.529 55.434 54.840 0.108 0.000 0.880 193 L CB 0.232 42.398 42.059 0.180 0.000 1.142 193 L HN -0.238 nan 8.230 nan 0.000 0.473 194 R N 3.460 123.954 120.500 -0.010 0.000 2.664 194 R HA 0.376 4.852 4.340 0.227 0.000 0.286 194 R C -1.006 175.231 176.300 -0.105 0.000 0.967 194 R CA -0.923 55.085 56.100 -0.153 0.000 0.933 194 R CB 1.413 31.228 30.300 -0.809 0.000 1.146 194 R HN 0.382 nan 8.270 nan 0.000 0.468 195 F N 2.310 122.034 119.950 -0.377 0.000 2.399 195 F HA 0.168 4.830 4.527 0.225 0.000 0.342 195 F C 1.726 177.500 175.800 -0.043 0.000 1.106 195 F CA -0.383 57.292 58.000 -0.541 0.000 1.196 195 F CB 0.887 39.501 39.000 -0.644 0.000 1.163 195 F HN 0.444 nan 8.300 nan 0.000 0.547 196 R N 3.112 123.376 120.500 -0.393 0.000 2.073 196 R HA 0.158 4.634 4.340 0.227 0.000 0.229 196 R C 1.165 177.351 176.300 -0.190 0.000 1.120 196 R CA 1.141 57.158 56.100 -0.137 0.000 0.967 196 R CB -0.697 29.504 30.300 -0.164 0.000 0.862 196 R HN 1.019 nan 8.270 nan 0.000 0.436 197 G N -0.072 108.403 108.800 -0.542 0.000 2.539 197 G HA2 -0.316 3.780 3.960 0.227 0.000 0.256 197 G HA3 -0.316 3.780 3.960 0.227 0.000 0.256 197 G C -0.288 174.640 174.900 0.047 0.000 1.233 197 G CA 0.084 45.131 45.100 -0.088 0.000 0.936 197 G HN 0.669 nan 8.290 nan 0.000 0.571 198 V N -2.052 117.871 119.914 0.015 0.000 2.350 198 V HA 0.865 5.121 4.120 0.227 0.000 0.276 198 V C 0.539 176.589 176.094 -0.073 0.000 1.028 198 V CA 0.009 62.234 62.300 -0.125 0.000 0.860 198 V CB 1.441 32.877 31.823 -0.644 0.000 0.990 198 V HN 0.742 nan 8.190 nan 0.000 0.453 199 K N 3.315 123.773 120.400 0.097 0.000 2.529 199 K HA 0.408 4.864 4.320 0.227 0.000 0.215 199 K C 0.891 177.606 176.600 0.191 0.000 1.286 199 K CA 0.518 56.877 56.287 0.119 0.000 0.997 199 K CB 1.060 33.601 32.500 0.069 0.000 1.063 199 K HN 1.394 nan 8.250 nan 0.000 0.590 200 G N 1.135 110.105 108.800 0.283 0.000 2.796 200 G HA2 -0.322 3.774 3.960 0.227 0.000 0.226 200 G HA3 -0.322 3.774 3.960 0.227 0.000 0.226 200 G C 0.799 175.751 174.900 0.087 0.000 1.381 200 G CA 0.162 45.364 45.100 0.171 0.000 0.867 200 G HN -0.000 nan 8.290 nan 0.000 0.552 201 T N 0.104 114.682 114.554 0.040 0.000 2.684 201 T HA -0.074 4.412 4.350 0.227 0.000 0.267 201 T C 2.400 177.124 174.700 0.039 0.000 1.036 201 T CA 3.234 65.355 62.100 0.035 0.000 1.148 201 T CB -0.457 68.421 68.868 0.017 0.000 0.863 201 T HN 1.765 nan 8.240 nan 0.000 0.436 202 T N -2.204 112.373 114.554 0.038 0.000 3.182 202 T HA 0.552 5.038 4.350 0.227 0.000 0.277 202 T C 1.414 176.138 174.700 0.040 0.000 1.013 202 T CA 0.460 62.582 62.100 0.037 0.000 0.900 202 T CB 0.505 69.392 68.868 0.030 0.000 1.098 202 T HN 0.542 nan 8.240 nan 0.000 0.543 203 G N 1.575 110.404 108.800 0.049 0.000 2.176 203 G HA2 -0.319 3.776 3.960 0.227 0.000 0.232 203 G HA3 -0.319 3.776 3.960 0.227 0.000 0.232 203 G C 0.946 175.884 174.900 0.063 0.000 0.986 203 G CA 0.726 45.856 45.100 0.050 0.000 0.643 203 G HN 1.031 nan 8.290 nan 0.000 0.522 204 T N -2.421 112.173 114.554 0.068 0.000 3.060 204 T HA 0.346 4.832 4.350 0.227 0.000 0.249 204 T C 1.218 175.978 174.700 0.101 0.000 1.079 204 T CA 1.277 63.419 62.100 0.071 0.000 1.013 204 T CB -0.072 68.827 68.868 0.053 0.000 0.975 204 T HN 0.976 nan 8.240 nan 0.000 0.518 205 Q N -0.231 119.655 119.800 0.145 0.000 2.494 205 Q HA -0.261 4.215 4.340 0.227 0.000 0.266 205 Q C 1.424 177.541 176.000 0.196 0.000 1.053 205 Q CA 0.368 56.324 55.803 0.255 0.000 1.029 205 Q CB -2.076 26.804 28.738 0.237 0.000 1.423 205 Q HN 0.746 nan 8.270 nan 0.000 0.516 206 A N 0.191 123.068 122.820 0.095 0.000 1.978 206 A HA -0.255 4.201 4.320 0.227 0.000 0.220 206 A C 2.131 179.713 177.584 -0.003 0.000 1.170 206 A CA 1.954 54.019 52.037 0.046 0.000 0.636 206 A CB -0.503 18.507 19.000 0.017 0.000 0.810 206 A HN 0.690 nan 8.150 nan 0.000 0.448 207 S N -0.378 115.272 115.700 -0.083 0.000 2.348 207 S HA -0.145 4.461 4.470 0.227 0.000 0.221 207 S C 1.668 176.100 174.600 -0.280 0.000 1.033 207 S CA 1.494 59.539 58.200 -0.259 0.000 1.010 207 S CB -0.884 62.028 63.200 -0.480 0.000 0.891 207 S HN 0.426 nan 8.310 nan 0.000 0.442 208 F N 1.467 121.394 119.950 -0.037 0.000 2.186 208 F HA 0.164 4.827 4.527 0.226 0.000 0.299 208 F C 2.198 178.049 175.800 0.085 0.000 1.090 208 F CA 0.275 58.263 58.000 -0.022 0.000 1.307 208 F CB -0.739 38.316 39.000 0.092 0.000 1.019 208 F HN 0.163 nan 8.300 nan 0.000 0.489 209 L N 0.280 121.668 121.223 0.276 0.000 2.042 209 L HA -0.234 4.242 4.340 0.227 0.000 0.210 209 L C 2.432 179.385 176.870 0.138 0.000 1.076 209 L CA 1.840 56.812 54.840 0.220 0.000 0.749 209 L CB -0.891 41.256 42.059 0.146 0.000 0.893 209 L HN 0.221 nan 8.230 nan 0.000 0.432 210 Q N -1.010 118.819 119.800 0.048 0.000 2.119 210 Q HA -0.176 4.300 4.340 0.227 0.000 0.201 210 Q C 2.275 178.251 176.000 -0.041 0.000 0.972 210 Q CA 1.594 57.396 55.803 -0.002 0.000 0.847 210 Q CB -0.121 28.592 28.738 -0.041 0.000 0.903 210 Q HN 0.582 nan 8.270 nan 0.000 0.433 211 L N -0.566 120.583 121.223 -0.124 0.000 2.083 211 L HA -0.132 4.344 4.340 0.227 0.000 0.209 211 L C 1.272 177.997 176.870 -0.241 0.000 1.083 211 L CA 0.760 55.451 54.840 -0.249 0.000 0.752 211 L CB -0.118 41.683 42.059 -0.431 0.000 0.899 211 L HN 0.219 nan 8.230 nan 0.000 0.433 212 F N -0.048 119.934 119.950 0.053 0.000 2.664 212 F HA 0.089 4.752 4.527 0.226 0.000 0.301 212 F C 0.768 176.592 175.800 0.040 0.000 1.126 212 F CA -0.565 57.467 58.000 0.054 0.000 1.373 212 F CB -0.755 38.287 39.000 0.070 0.000 1.042 212 F HN 0.046 nan 8.300 nan 0.000 0.535 213 E N -0.024 120.266 120.200 0.150 0.000 2.297 213 E HA -0.252 4.234 4.350 0.227 0.000 0.228 213 E C 1.419 178.081 176.600 0.103 0.000 1.213 213 E CA 0.382 56.841 56.400 0.099 0.000 0.712 213 E CB -1.494 28.255 29.700 0.082 0.000 1.202 213 E HN 0.670 nan 8.360 nan 0.000 0.376 214 G N 0.571 109.441 108.800 0.117 0.000 2.179 214 G HA2 -0.337 3.759 3.960 0.227 0.000 0.260 214 G HA3 -0.337 3.759 3.960 0.227 0.000 0.260 214 G C -0.097 174.862 174.900 0.099 0.000 0.977 214 G CA 0.195 45.353 45.100 0.096 0.000 0.641 214 G HN 0.450 nan 8.290 nan 0.000 0.533 215 D N 0.843 121.318 120.400 0.126 0.000 2.352 215 D HA 0.313 5.089 4.640 0.227 0.000 0.245 215 D C 1.203 177.542 176.300 0.066 0.000 1.224 215 D CA -0.343 53.709 54.000 0.087 0.000 0.879 215 D CB 0.275 41.120 40.800 0.075 0.000 1.057 215 D HN 0.264 nan 8.370 nan 0.000 0.491 216 D N 1.977 122.414 120.400 0.062 0.000 2.149 216 D HA -0.175 4.601 4.640 0.227 0.000 0.201 216 D C 1.545 177.855 176.300 0.017 0.000 0.972 216 D CA 0.645 54.674 54.000 0.050 0.000 0.835 216 D CB 0.044 40.878 40.800 0.056 0.000 0.966 216 D HN 0.677 nan 8.370 nan 0.000 0.476 217 H N 1.687 120.715 119.070 -0.068 0.000 2.387 217 H HA -0.086 4.606 4.556 0.227 0.000 0.299 217 H C 1.761 176.986 175.328 -0.172 0.000 1.099 217 H CA 1.314 57.306 56.048 -0.094 0.000 1.315 217 H CB 0.393 30.110 29.762 -0.076 0.000 1.380 217 H HN 0.047 nan 8.280 nan 0.000 0.513 218 K N -0.112 120.120 120.400 -0.280 0.000 2.097 218 K HA -0.058 4.398 4.320 0.227 0.000 0.205 218 K C 2.289 178.485 176.600 -0.674 0.000 1.050 218 K CA 1.015 56.928 56.287 -0.623 0.000 0.938 218 K CB 0.228 32.150 32.500 -0.963 0.000 0.718 218 K HN 0.082 nan 8.250 nan 0.000 0.442 219 V N 1.740 121.434 119.914 -0.368 0.000 2.358 219 V HA -0.195 4.061 4.120 0.227 0.000 0.246 219 V C 2.212 178.218 176.094 -0.146 0.000 1.047 219 V CA 1.627 63.860 62.300 -0.112 0.000 1.035 219 V CB -0.306 31.566 31.823 0.082 0.000 0.658 219 V HN 0.279 nan 8.190 nan 0.000 0.452 220 E N -0.115 119.991 120.200 -0.157 0.000 2.072 220 E HA -0.257 4.229 4.350 0.227 0.000 0.191 220 E C 2.238 178.722 176.600 -0.194 0.000 0.985 220 E CA 1.429 57.743 56.400 -0.143 0.000 0.801 220 E CB -0.152 29.477 29.700 -0.117 0.000 0.750 220 E HN 0.701 nan 8.360 nan 0.000 0.452 221 Q N 0.445 120.061 119.800 -0.306 0.000 2.124 221 Q HA -0.167 4.309 4.340 0.227 0.000 0.202 221 Q C 2.300 178.190 176.000 -0.183 0.000 0.977 221 Q CA 0.974 56.608 55.803 -0.282 0.000 0.850 221 Q CB -0.092 28.420 28.738 -0.376 0.000 0.901 221 Q HN 0.139 nan 8.270 nan 0.000 0.429 222 L N 0.962 122.072 121.223 -0.188 0.000 2.012 222 L HA -0.204 4.272 4.340 0.227 0.000 0.210 222 L C 1.894 178.711 176.870 -0.090 0.000 1.073 222 L CA 2.284 57.060 54.840 -0.106 0.000 0.748 222 L CB -0.715 41.301 42.059 -0.072 0.000 0.891 222 L HN 0.264 nan 8.230 nan 0.000 0.431 223 D N -0.391 119.940 120.400 -0.115 0.000 2.104 223 D HA -0.220 4.556 4.640 0.227 0.000 0.194 223 D C 2.168 178.466 176.300 -0.002 0.000 0.994 223 D CA 1.487 55.457 54.000 -0.051 0.000 0.830 223 D CB 0.062 40.831 40.800 -0.052 0.000 0.959 223 D HN 0.355 nan 8.370 nan 0.000 0.452 224 K N -0.545 119.828 120.400 -0.044 0.000 2.057 224 K HA -0.089 4.367 4.320 0.227 0.000 0.207 224 K C 2.393 178.960 176.600 -0.056 0.000 1.049 224 K CA 1.072 57.332 56.287 -0.045 0.000 0.931 224 K CB -0.102 32.355 32.500 -0.072 0.000 0.714 224 K HN 0.206 nan 8.250 nan 0.000 0.440 225 M N 0.485 120.049 119.600 -0.060 0.000 2.086 225 M HA -0.162 4.454 4.480 0.227 0.000 0.261 225 M C 2.344 178.598 176.300 -0.076 0.000 1.067 225 M CA 1.534 56.795 55.300 -0.065 0.000 1.116 225 M CB -0.309 32.267 32.600 -0.039 0.000 1.348 225 M HN 0.124 nan 8.290 nan 0.000 0.407 226 V N -3.269 116.647 119.914 0.003 0.000 2.453 226 V HA -0.127 4.129 4.120 0.227 0.000 0.247 226 V C 1.980 178.037 176.094 -0.061 0.000 1.048 226 V CA 1.997 64.335 62.300 0.063 0.000 1.049 226 V CB -1.440 30.569 31.823 0.309 0.000 0.672 226 V HN 0.360 nan 8.190 nan 0.000 0.457 227 T N 0.586 115.134 114.554 -0.011 0.000 2.684 227 T HA -0.226 4.260 4.350 0.227 0.000 0.267 227 T C 1.810 176.314 174.700 -0.327 0.000 1.036 227 T CA 2.323 64.310 62.100 -0.190 0.000 1.148 227 T CB -0.310 68.581 68.868 0.038 0.000 0.863 227 T HN 0.771 nan 8.240 nan 0.000 0.436 228 E N 0.836 120.901 120.200 -0.225 0.000 2.077 228 E HA -0.151 4.335 4.350 0.227 0.000 0.193 228 E C 2.163 178.539 176.600 -0.373 0.000 0.989 228 E CA 1.129 57.388 56.400 -0.236 0.000 0.800 228 E CB 0.014 29.614 29.700 -0.166 0.000 0.746 228 E HN 0.381 nan 8.360 nan 0.000 0.452 229 K N -0.138 119.949 120.400 -0.522 0.000 2.103 229 K HA -0.117 4.339 4.320 0.227 0.000 0.207 229 K C 1.977 177.820 176.600 -1.263 0.000 1.048 229 K CA 1.159 56.890 56.287 -0.927 0.000 0.930 229 K CB -0.117 31.608 32.500 -1.291 0.000 0.716 229 K HN 0.143 nan 8.250 nan 0.000 0.444 230 A N 0.331 122.494 122.820 -1.094 0.000 2.209 230 A HA 0.103 4.559 4.320 0.227 0.000 0.212 230 A C 1.331 178.732 177.584 -0.304 0.000 1.158 230 A CA 0.943 52.544 52.037 -0.728 0.000 0.742 230 A CB -0.508 18.005 19.000 -0.812 0.000 0.790 230 A HN 0.440 nan 8.150 nan 0.000 0.472 231 G N -2.047 106.553 108.800 -0.333 0.000 2.182 231 G HA2 -0.246 3.850 3.960 0.227 0.000 0.248 231 G HA3 -0.246 3.850 3.960 0.227 0.000 0.248 231 G C -0.185 174.537 174.900 -0.297 0.000 1.042 231 G CA 0.165 45.113 45.100 -0.253 0.000 0.775 231 G HN 0.305 nan 8.290 nan 0.000 0.501 232 F N -0.254 119.483 119.950 -0.355 0.000 2.421 232 F HA 0.549 5.211 4.527 0.225 0.000 0.337 232 F C 1.521 177.208 175.800 -0.187 0.000 1.105 232 F CA -0.790 57.056 58.000 -0.257 0.000 1.049 232 F CB 1.588 40.407 39.000 -0.301 0.000 1.139 232 F HN -0.066 nan 8.300 nan 0.000 0.479 233 K N 1.098 121.493 120.400 -0.008 0.000 2.217 233 K HA 0.023 4.479 4.320 0.227 0.000 0.202 233 K C 0.514 177.117 176.600 0.005 0.000 1.051 233 K CA 0.923 57.194 56.287 -0.026 0.000 0.952 233 K CB 0.311 32.783 32.500 -0.047 0.000 0.736 233 K HN 0.458 nan 8.250 nan 0.000 0.453 234 R N -0.586 119.946 120.500 0.054 0.000 2.626 234 R HA 0.483 4.959 4.340 0.227 0.000 0.274 234 R C -1.958 174.361 176.300 0.033 0.000 1.031 234 R CA -0.491 55.619 56.100 0.017 0.000 0.898 234 R CB 1.944 32.225 30.300 -0.031 0.000 1.222 234 R HN 0.032 nan 8.270 nan 0.000 0.455 235 A N 3.077 125.905 122.820 0.012 0.000 2.354 235 A HA 0.644 5.100 4.320 0.227 0.000 0.321 235 A C -1.036 176.530 177.584 -0.031 0.000 1.125 235 A CA -0.630 51.429 52.037 0.038 0.000 0.799 235 A CB 0.583 19.659 19.000 0.127 0.000 1.293 235 A HN 0.561 nan 8.150 nan 0.000 0.452 236 F N 0.751 120.721 119.950 0.034 0.000 2.563 236 F HA 0.146 4.808 4.527 0.225 0.000 0.363 236 F C 1.536 177.352 175.800 0.027 0.000 1.123 236 F CA 0.480 58.498 58.000 0.030 0.000 1.307 236 F CB 0.444 39.460 39.000 0.026 0.000 1.115 236 F HN 0.458 nan 8.300 nan 0.000 0.592 237 I N 2.226 122.932 120.570 0.228 0.000 2.339 237 I HA -0.078 4.228 4.170 0.227 0.000 0.245 237 I C 0.496 176.702 176.117 0.149 0.000 1.096 237 I CA 0.745 62.133 61.300 0.146 0.000 1.408 237 I CB 0.025 38.086 38.000 0.102 0.000 1.092 237 I HN 0.261 nan 8.210 nan 0.000 0.423 238 I N 2.347 123.024 120.570 0.179 0.000 2.312 238 I HA 0.219 4.525 4.170 0.227 0.000 0.290 238 I C 0.208 176.347 176.117 0.037 0.000 1.008 238 I CA 0.211 61.576 61.300 0.108 0.000 1.226 238 I CB 0.527 38.587 38.000 0.100 0.000 1.371 238 I HN 0.191 nan 8.210 nan 0.000 0.468 239 T N 1.728 116.279 114.554 -0.005 0.000 2.883 239 T HA 0.764 5.250 4.350 0.227 0.000 0.296 239 T C 0.250 174.931 174.700 -0.032 0.000 1.117 239 T CA -0.584 61.464 62.100 -0.087 0.000 1.006 239 T CB 2.062 70.861 68.868 -0.114 0.000 1.191 239 T HN 0.569 nan 8.240 nan 0.000 0.508 240 G N -0.301 108.472 108.800 -0.045 0.000 2.928 240 G HA2 0.231 4.327 3.960 0.227 0.000 0.163 240 G HA3 0.231 4.327 3.960 0.227 0.000 0.163 240 G C 0.730 175.624 174.900 -0.011 0.000 1.573 240 G CA 0.288 45.384 45.100 -0.006 0.000 1.084 240 G HN 0.893 nan 8.290 nan 0.000 0.569 241 Q N -0.698 119.098 119.800 -0.006 0.000 2.119 241 Q HA 0.009 4.485 4.340 0.227 0.000 0.201 241 Q C 1.305 177.275 176.000 -0.050 0.000 0.972 241 Q CA 1.475 57.274 55.803 -0.008 0.000 0.847 241 Q CB -0.200 28.540 28.738 0.003 0.000 0.903 241 Q HN 0.586 nan 8.270 nan 0.000 0.433 242 T N -2.173 112.319 114.554 -0.103 0.000 2.950 242 T HA 0.360 4.846 4.350 0.227 0.000 0.288 242 T C -0.171 174.396 174.700 -0.222 0.000 1.035 242 T CA -0.975 61.008 62.100 -0.195 0.000 1.028 242 T CB 0.701 69.398 68.868 -0.285 0.000 1.109 242 T HN 0.238 nan 8.240 nan 0.000 0.514 243 Y N 0.044 120.206 120.300 -0.230 0.000 2.457 243 Y HA 0.443 5.127 4.550 0.224 0.000 0.341 243 Y C 0.904 176.626 175.900 -0.296 0.000 1.240 243 Y CA -1.005 56.850 58.100 -0.408 0.000 1.437 243 Y CB -0.423 37.853 38.460 -0.306 0.000 1.328 243 Y HN 0.811 nan 8.280 nan 0.000 0.588 244 T N 3.848 118.304 114.554 -0.163 0.000 2.867 244 T HA 0.064 4.550 4.350 0.227 0.000 0.297 244 T C 1.043 175.791 174.700 0.080 0.000 0.989 244 T CA -0.610 61.453 62.100 -0.062 0.000 1.159 244 T CB 0.144 68.991 68.868 -0.036 0.000 0.928 244 T HN 0.723 nan 8.240 nan 0.000 0.538 245 R N 3.637 124.123 120.500 -0.022 0.000 2.357 245 R HA 0.022 4.498 4.340 0.227 0.000 0.202 245 R C 2.078 178.434 176.300 0.093 0.000 1.047 245 R CA 0.491 56.601 56.100 0.016 0.000 1.034 245 R CB -0.448 29.817 30.300 -0.059 0.000 0.875 245 R HN 0.711 nan 8.270 nan 0.000 0.473 246 K N 0.678 121.136 120.400 0.097 0.000 2.147 246 K HA -0.075 4.381 4.320 0.227 0.000 0.205 246 K C 1.619 178.307 176.600 0.148 0.000 1.049 246 K CA 0.847 57.196 56.287 0.104 0.000 0.936 246 K CB 0.155 32.712 32.500 0.094 0.000 0.722 246 K HN -0.078 nan 8.250 nan 0.000 0.446 247 V N 2.008 122.055 119.914 0.222 0.000 2.332 247 V HA -0.274 3.982 4.120 0.227 0.000 0.248 247 V C 1.580 177.801 176.094 0.211 0.000 1.055 247 V CA 2.159 64.597 62.300 0.231 0.000 1.038 247 V CB -0.466 31.508 31.823 0.252 0.000 0.651 247 V HN 0.396 nan 8.190 nan 0.000 0.450 248 D N -0.214 120.334 120.400 0.247 0.000 2.144 248 D HA -0.081 4.695 4.640 0.227 0.000 0.200 248 D C 2.050 178.424 176.300 0.124 0.000 0.978 248 D CA 1.110 55.231 54.000 0.201 0.000 0.833 248 D CB -0.179 40.730 40.800 0.181 0.000 0.961 248 D HN 0.408 nan 8.370 nan 0.000 0.470 249 I N 1.136 121.764 120.570 0.096 0.000 2.179 249 I HA -0.220 4.086 4.170 0.227 0.000 0.242 249 I C 2.233 178.385 176.117 0.058 0.000 1.088 249 I CA 0.976 62.311 61.300 0.059 0.000 1.357 249 I CB -0.141 37.888 38.000 0.049 0.000 1.051 249 I HN -0.092 nan 8.210 nan 0.000 0.409 250 E N 0.646 120.894 120.200 0.080 0.000 2.077 250 E HA -0.152 4.334 4.350 0.227 0.000 0.193 250 E C 2.423 179.065 176.600 0.069 0.000 0.989 250 E CA 1.147 57.590 56.400 0.072 0.000 0.800 250 E CB -0.579 29.174 29.700 0.088 0.000 0.746 250 E HN 0.338 nan 8.360 nan 0.000 0.452 251 V N 1.023 120.996 119.914 0.098 0.000 2.270 251 V HA -0.218 4.038 4.120 0.227 0.000 0.245 251 V C 2.424 178.531 176.094 0.021 0.000 1.043 251 V CA 1.304 63.670 62.300 0.109 0.000 1.014 251 V CB -0.475 31.482 31.823 0.224 0.000 0.645 251 V HN 0.131 nan 8.190 nan 0.000 0.447 252 L N 0.004 121.235 121.223 0.013 0.000 2.201 252 L HA -0.066 4.410 4.340 0.227 0.000 0.212 252 L C 2.551 179.382 176.870 -0.065 0.000 1.105 252 L CA 1.542 56.346 54.840 -0.060 0.000 0.775 252 L CB -0.780 41.255 42.059 -0.040 0.000 0.913 252 L HN 0.233 nan 8.230 nan 0.000 0.440 253 S N -0.817 114.866 115.700 -0.028 0.000 2.368 253 S HA -0.157 4.449 4.470 0.227 0.000 0.225 253 S C 2.052 176.632 174.600 -0.035 0.000 1.030 253 S CA 1.498 59.681 58.200 -0.028 0.000 0.999 253 S CB -0.392 62.806 63.200 -0.004 0.000 0.844 253 S HN 0.439 nan 8.310 nan 0.000 0.459 254 V N 0.591 120.489 119.914 -0.027 0.000 2.427 254 V HA -0.059 4.197 4.120 0.227 0.000 0.248 254 V C 1.954 178.010 176.094 -0.063 0.000 1.051 254 V CA 1.370 63.654 62.300 -0.028 0.000 1.048 254 V CB -1.094 30.728 31.823 -0.003 0.000 0.666 254 V HN 0.400 nan 8.190 nan 0.000 0.456 255 L N 0.770 121.926 121.223 -0.112 0.000 2.046 255 L HA -0.070 4.406 4.340 0.227 0.000 0.208 255 L C 3.101 179.896 176.870 -0.124 0.000 1.077 255 L CA 1.734 56.474 54.840 -0.166 0.000 0.747 255 L CB -0.993 40.891 42.059 -0.292 0.000 0.896 255 L HN 0.431 nan 8.230 nan 0.000 0.432 256 A N -0.834 121.922 122.820 -0.107 0.000 1.908 256 A HA -0.258 4.198 4.320 0.227 0.000 0.218 256 A C 2.551 180.093 177.584 -0.070 0.000 1.181 256 A CA 2.247 54.229 52.037 -0.091 0.000 0.627 256 A CB -0.734 18.216 19.000 -0.083 0.000 0.818 256 A HN 0.363 nan 8.150 nan 0.000 0.445 257 S N -0.976 114.691 115.700 -0.055 0.000 2.383 257 S HA -0.111 4.495 4.470 0.227 0.000 0.227 257 S C 1.891 176.471 174.600 -0.035 0.000 1.026 257 S CA 1.326 59.503 58.200 -0.038 0.000 0.981 257 S CB -0.456 62.730 63.200 -0.024 0.000 0.818 257 S HN 0.501 nan 8.310 nan 0.000 0.472 258 L N 1.929 123.126 121.223 -0.043 0.000 2.046 258 L HA 0.086 4.562 4.340 0.227 0.000 0.208 258 L C 2.281 179.125 176.870 -0.043 0.000 1.077 258 L CA 2.356 57.171 54.840 -0.041 0.000 0.747 258 L CB -1.465 40.561 42.059 -0.055 0.000 0.896 258 L HN 0.331 nan 8.230 nan 0.000 0.432 259 G N -0.859 107.908 108.800 -0.054 0.000 2.491 259 G HA2 -0.331 3.765 3.960 0.227 0.000 0.218 259 G HA3 -0.331 3.765 3.960 0.227 0.000 0.218 259 G C 1.628 176.518 174.900 -0.017 0.000 1.180 259 G CA 1.168 46.242 45.100 -0.042 0.000 0.774 259 G HN 0.687 nan 8.290 nan 0.000 0.562 260 A N 0.614 123.413 122.820 -0.035 0.000 1.908 260 A HA -0.048 4.407 4.320 0.227 0.000 0.218 260 A C 2.731 180.316 177.584 0.002 0.000 1.181 260 A CA 2.444 54.463 52.037 -0.031 0.000 0.627 260 A CB -0.728 18.244 19.000 -0.046 0.000 0.818 260 A HN 0.344 nan 8.150 nan 0.000 0.445 261 S N -0.532 115.164 115.700 -0.006 0.000 2.348 261 S HA -0.142 4.464 4.470 0.227 0.000 0.221 261 S C 1.902 176.486 174.600 -0.027 0.000 1.033 261 S CA 1.531 59.731 58.200 -0.001 0.000 1.010 261 S CB -0.552 62.650 63.200 0.004 0.000 0.891 261 S HN 0.354 nan 8.310 nan 0.000 0.442 262 V N 1.741 121.630 119.914 -0.041 0.000 2.407 262 V HA -0.184 4.072 4.120 0.227 0.000 0.248 262 V C 2.341 178.373 176.094 -0.104 0.000 1.055 262 V CA 1.731 63.977 62.300 -0.091 0.000 1.049 262 V CB -0.795 30.978 31.823 -0.083 0.000 0.662 262 V HN 0.589 nan 8.190 nan 0.000 0.455 263 H N 0.534 119.529 119.070 -0.125 0.000 2.353 263 H HA -0.155 4.535 4.556 0.224 0.000 0.300 263 H C 2.440 177.683 175.328 -0.141 0.000 1.090 263 H CA 1.960 57.933 56.048 -0.124 0.000 1.327 263 H CB 0.117 29.822 29.762 -0.095 0.000 1.383 263 H HN 0.277 nan 8.280 nan 0.000 0.508 264 K N 0.945 121.365 120.400 0.034 0.000 2.025 264 K HA -0.080 4.376 4.320 0.227 0.000 0.207 264 K C 2.493 178.991 176.600 -0.171 0.000 1.049 264 K CA 1.038 57.313 56.287 -0.021 0.000 0.933 264 K CB -0.314 32.197 32.500 0.019 0.000 0.714 264 K HN 0.317 nan 8.250 nan 0.000 0.438 265 I N 0.776 121.172 120.570 -0.290 0.000 2.163 265 I HA -0.368 3.938 4.170 0.227 0.000 0.243 265 I C 2.548 178.251 176.117 -0.690 0.000 1.085 265 I CA 1.202 62.079 61.300 -0.704 0.000 1.347 265 I CB -0.313 37.299 38.000 -0.647 0.000 1.044 265 I HN 0.205 nan 8.210 nan 0.000 0.408 266 C N 0.063 119.087 119.300 -0.460 0.000 2.446 266 C HA -0.090 4.506 4.460 0.227 0.000 0.279 266 C C 2.962 177.741 174.990 -0.353 0.000 1.366 266 C CA 1.062 59.837 59.018 -0.405 0.000 1.763 266 C CB -1.067 26.472 27.740 -0.336 0.000 1.929 266 C HN 0.516 nan 8.230 nan 0.000 0.509 267 T N 0.910 115.264 114.554 -0.334 0.000 2.737 267 T HA -0.146 4.340 4.350 0.227 0.000 0.265 267 T C 1.325 175.888 174.700 -0.228 0.000 1.038 267 T CA 1.694 63.635 62.100 -0.266 0.000 1.144 267 T CB -0.363 68.385 68.868 -0.200 0.000 0.866 267 T HN 0.482 nan 8.240 nan 0.000 0.434 268 D N 0.979 121.253 120.400 -0.211 0.000 2.104 268 D HA -0.038 4.738 4.640 0.227 0.000 0.194 268 D C 2.036 178.283 176.300 -0.089 0.000 0.994 268 D CA 0.821 54.763 54.000 -0.097 0.000 0.830 268 D CB -0.409 40.465 40.800 0.122 0.000 0.959 268 D HN 0.364 nan 8.370 nan 0.000 0.452 269 I N 0.456 120.880 120.570 -0.243 0.000 2.226 269 I HA -0.255 4.051 4.170 0.227 0.000 0.245 269 I C 2.452 178.498 176.117 -0.118 0.000 1.100 269 I CA 1.064 62.254 61.300 -0.185 0.000 1.374 269 I CB -0.125 37.685 38.000 -0.318 0.000 1.057 269 I HN -0.084 nan 8.210 nan 0.000 0.413 270 R N 0.526 120.933 120.500 -0.156 0.000 2.081 270 R HA -0.130 4.346 4.340 0.227 0.000 0.235 270 R C 2.297 178.547 176.300 -0.083 0.000 1.131 270 R CA 1.296 57.324 56.100 -0.119 0.000 0.960 270 R CB -0.368 29.846 30.300 -0.144 0.000 0.856 270 R HN 0.333 nan 8.270 nan 0.000 0.436 271 L N 0.315 121.469 121.223 -0.115 0.000 2.056 271 L HA -0.162 4.314 4.340 0.227 0.000 0.207 271 L C 2.290 179.165 176.870 0.009 0.000 1.078 271 L CA 1.090 55.866 54.840 -0.108 0.000 0.749 271 L CB -0.402 41.457 42.059 -0.335 0.000 0.901 271 L HN 0.195 nan 8.230 nan 0.000 0.433 272 L N -0.337 120.913 121.223 0.045 0.000 2.131 272 L HA -0.202 4.274 4.340 0.227 0.000 0.210 272 L C 2.870 179.808 176.870 0.113 0.000 1.092 272 L CA 1.048 55.968 54.840 0.134 0.000 0.759 272 L CB -0.701 41.468 42.059 0.183 0.000 0.903 272 L HN 0.257 nan 8.230 nan 0.000 0.435 273 A N 0.213 123.068 122.820 0.058 0.000 1.902 273 A HA -0.260 4.196 4.320 0.227 0.000 0.217 273 A C 2.180 179.793 177.584 0.047 0.000 1.181 273 A CA 1.968 54.034 52.037 0.048 0.000 0.623 273 A CB -0.802 18.198 19.000 0.000 0.000 0.818 273 A HN 0.541 nan 8.150 nan 0.000 0.443 274 N N 0.409 119.134 118.700 0.041 0.000 2.104 274 N HA -0.134 4.742 4.740 0.227 0.000 0.190 274 N C 1.562 177.118 175.510 0.076 0.000 1.024 274 N CA 1.601 54.681 53.050 0.051 0.000 0.853 274 N CB -0.237 38.284 38.487 0.058 0.000 1.008 274 N HN 0.505 nan 8.380 nan 0.000 0.424 275 L N 0.632 121.922 121.223 0.111 0.000 2.551 275 L HA 0.057 4.533 4.340 0.227 0.000 0.228 275 L C 0.750 177.695 176.870 0.125 0.000 1.153 275 L CA 0.410 55.331 54.840 0.135 0.000 0.851 275 L CB -0.170 42.011 42.059 0.202 0.000 0.959 275 L HN 0.154 nan 8.230 nan 0.000 0.451 276 K N -0.691 119.776 120.400 0.112 0.000 3.209 276 K HA -0.250 4.206 4.320 0.227 0.000 0.289 276 K C 0.829 177.560 176.600 0.219 0.000 1.191 276 K CA 0.997 57.346 56.287 0.104 0.000 0.851 276 K CB -1.350 31.157 32.500 0.011 0.000 1.242 276 K HN 0.480 nan 8.250 nan 0.000 0.480 277 E N -0.131 120.213 120.200 0.241 0.000 2.250 277 E HA 0.093 4.579 4.350 0.227 0.000 0.192 277 E C 0.803 177.572 176.600 0.281 0.000 0.986 277 E CA 0.602 57.166 56.400 0.274 0.000 0.849 277 E CB 0.288 30.130 29.700 0.237 0.000 0.797 277 E HN 0.343 nan 8.360 nan 0.000 0.482 278 M N 0.576 120.319 119.600 0.239 0.000 2.484 278 M HA 0.303 4.919 4.480 0.227 0.000 0.289 278 M C -1.918 174.449 176.300 0.111 0.000 1.206 278 M CA -0.377 55.006 55.300 0.138 0.000 0.892 278 M CB 2.611 35.291 32.600 0.134 0.000 1.712 278 M HN -0.265 nan 8.290 nan 0.000 0.462 279 E N 1.365 121.565 120.200 -0.001 0.000 2.383 279 E HA 0.316 4.802 4.350 0.227 0.000 0.275 279 E C -1.525 174.985 176.600 -0.150 0.000 0.918 279 E CA -0.866 55.520 56.400 -0.022 0.000 0.764 279 E CB 2.464 32.214 29.700 0.083 0.000 1.252 279 E HN 0.646 nan 8.360 nan 0.000 0.449 280 E N 1.744 121.866 120.200 -0.130 0.000 2.422 280 E HA 0.081 4.567 4.350 0.227 0.000 0.260 280 E C -2.240 174.222 176.600 -0.230 0.000 1.108 280 E CA -1.413 54.889 56.400 -0.164 0.000 0.943 280 E CB 0.105 29.737 29.700 -0.113 0.000 0.961 280 E HN 0.129 nan 8.360 nan 0.000 0.443 281 P HA -0.085 nan 4.420 nan 0.000 0.268 281 P C -0.625 176.571 177.300 -0.173 0.000 1.208 281 P CA 0.506 63.440 63.100 -0.277 0.000 0.777 281 P CB 0.320 31.928 31.700 -0.153 0.000 0.875 295 K N 3.488 123.819 120.400 -0.115 0.000 2.379 295 K HA 0.323 4.779 4.320 0.227 0.000 0.284 295 K C -0.728 175.784 176.600 -0.147 0.000 1.044 295 K CA -0.143 56.023 56.287 -0.202 0.000 0.974 295 K CB 0.451 32.941 32.500 -0.015 0.000 0.962 295 K HN 0.274 nan 8.250 nan 0.000 0.474 296 R N 3.711 124.110 120.500 -0.167 0.000 2.439 296 R HA 0.280 4.756 4.340 0.227 0.000 0.310 296 R C -0.898 175.370 176.300 -0.053 0.000 0.955 296 R CA -0.924 55.135 56.100 -0.070 0.000 0.853 296 R CB 1.332 31.614 30.300 -0.030 0.000 1.171 296 R HN 0.646 nan 8.270 nan 0.000 0.449 297 N N 3.688 122.368 118.700 -0.032 0.000 2.399 297 N HA 0.262 5.138 4.740 0.227 0.000 0.295 297 N C -2.229 173.259 175.510 -0.036 0.000 1.048 297 N CA -1.665 51.365 53.050 -0.033 0.000 0.886 297 N CB 1.750 40.221 38.487 -0.027 0.000 1.185 297 N HN 0.304 nan 8.380 nan 0.000 0.487 298 P HA 0.091 nan 4.420 nan 0.000 0.225 298 P C 0.741 177.996 177.300 -0.074 0.000 1.768 298 P CA -0.160 62.900 63.100 -0.067 0.000 0.943 298 P CB 0.159 31.810 31.700 -0.081 0.000 1.936 299 M N 1.756 121.322 119.600 -0.056 0.000 2.117 299 M HA -0.119 4.497 4.480 0.227 0.000 0.262 299 M C 2.048 178.311 176.300 -0.062 0.000 1.065 299 M CA 1.897 57.167 55.300 -0.049 0.000 1.114 299 M CB -0.435 32.148 32.600 -0.028 0.000 1.361 299 M HN -0.086 nan 8.290 nan 0.000 0.408 300 R N -1.046 119.414 120.500 -0.066 0.000 2.081 300 R HA -0.070 4.406 4.340 0.227 0.000 0.235 300 R C 2.236 178.468 176.300 -0.113 0.000 1.131 300 R CA 1.714 57.767 56.100 -0.077 0.000 0.960 300 R CB -0.573 29.682 30.300 -0.075 0.000 0.856 300 R HN 0.384 nan 8.270 nan 0.000 0.436 301 S N 0.700 116.319 115.700 -0.135 0.000 2.368 301 S HA -0.142 4.464 4.470 0.227 0.000 0.225 301 S C 1.662 176.151 174.600 -0.184 0.000 1.030 301 S CA 1.202 59.294 58.200 -0.179 0.000 0.999 301 S CB -0.079 63.003 63.200 -0.197 0.000 0.844 301 S HN 0.369 nan 8.310 nan 0.000 0.459 302 E N 0.765 120.876 120.200 -0.148 0.000 2.077 302 E HA -0.156 4.330 4.350 0.227 0.000 0.193 302 E C 2.319 178.839 176.600 -0.134 0.000 0.989 302 E CA 0.796 57.111 56.400 -0.140 0.000 0.800 302 E CB -0.103 29.538 29.700 -0.098 0.000 0.746 302 E HN 0.332 nan 8.360 nan 0.000 0.452 303 R N 0.490 120.920 120.500 -0.117 0.000 2.081 303 R HA -0.140 4.336 4.340 0.227 0.000 0.235 303 R C 2.323 178.524 176.300 -0.165 0.000 1.131 303 R CA 1.558 57.580 56.100 -0.129 0.000 0.960 303 R CB -0.415 29.826 30.300 -0.098 0.000 0.856 303 R HN 0.223 nan 8.270 nan 0.000 0.436 304 C N 0.110 119.315 119.300 -0.159 0.000 2.398 304 C HA -0.194 4.401 4.460 0.227 0.000 0.276 304 C C 2.977 177.872 174.990 -0.158 0.000 1.222 304 C CA 0.784 59.706 59.018 -0.160 0.000 1.746 304 C CB -1.066 26.574 27.740 -0.167 0.000 2.039 304 C HN 0.706 nan 8.230 nan 0.000 0.470 305 C N -0.532 118.639 119.300 -0.215 0.000 2.413 305 C HA -0.132 4.464 4.460 0.227 0.000 0.276 305 C C 3.145 178.104 174.990 -0.052 0.000 1.236 305 C CA 1.774 60.632 59.018 -0.266 0.000 1.735 305 C CB -1.547 25.884 27.740 -0.515 0.000 2.031 305 C HN 0.735 nan 8.230 nan 0.000 0.474 306 S N 0.208 115.856 115.700 -0.086 0.000 2.359 306 S HA -0.113 4.493 4.470 0.227 0.000 0.224 306 S C 1.688 176.258 174.600 -0.050 0.000 1.035 306 S CA 1.503 59.671 58.200 -0.054 0.000 1.018 306 S CB -0.263 62.882 63.200 -0.091 0.000 0.876 306 S HN 0.584 nan 8.310 nan 0.000 0.448 307 L N 0.782 121.941 121.223 -0.108 0.000 2.109 307 L HA 0.024 4.500 4.340 0.227 0.000 0.207 307 L C 2.822 179.680 176.870 -0.020 0.000 1.086 307 L CA 0.980 55.758 54.840 -0.104 0.000 0.760 307 L CB -0.622 41.315 42.059 -0.205 0.000 0.910 307 L HN 0.348 nan 8.230 nan 0.000 0.437 308 A N 0.356 123.168 122.820 -0.014 0.000 1.940 308 A HA -0.261 4.195 4.320 0.227 0.000 0.219 308 A C 2.441 180.040 177.584 0.025 0.000 1.176 308 A CA 1.863 53.906 52.037 0.011 0.000 0.631 308 A CB -0.611 18.417 19.000 0.047 0.000 0.814 308 A HN 0.369 nan 8.150 nan 0.000 0.446 309 R N -1.437 119.105 120.500 0.070 0.000 2.091 309 R HA -0.244 4.232 4.340 0.227 0.000 0.238 309 R C 2.153 178.465 176.300 0.019 0.000 1.136 309 R CA 2.059 58.169 56.100 0.017 0.000 0.959 309 R CB -0.478 29.852 30.300 0.049 0.000 0.856 309 R HN 0.692 nan 8.270 nan 0.000 0.437 310 H N -0.063 118.975 119.070 -0.053 0.000 2.387 310 H HA -0.094 4.600 4.556 0.231 0.000 0.299 310 H C 1.703 176.990 175.328 -0.067 0.000 1.090 310 H CA 1.560 57.573 56.048 -0.058 0.000 1.332 310 H CB -0.084 29.642 29.762 -0.061 0.000 1.386 310 H HN 0.148 nan 8.280 nan 0.000 0.516 311 L N -0.174 120.997 121.223 -0.087 0.000 2.046 311 L HA -0.163 4.313 4.340 0.227 0.000 0.208 311 L C 2.286 179.062 176.870 -0.157 0.000 1.077 311 L CA 1.693 56.445 54.840 -0.148 0.000 0.747 311 L CB -0.590 41.408 42.059 -0.101 0.000 0.896 311 L HN 0.411 nan 8.230 nan 0.000 0.432 312 M N -2.151 117.376 119.600 -0.121 0.000 2.099 312 M HA -0.180 4.436 4.480 0.227 0.000 0.262 312 M C 2.091 178.316 176.300 -0.125 0.000 1.067 312 M CA 1.948 57.180 55.300 -0.114 0.000 1.124 312 M CB -0.684 31.851 32.600 -0.108 0.000 1.353 312 M HN 0.165 nan 8.290 nan 0.000 0.410 313 T N 1.505 115.977 114.554 -0.137 0.000 2.699 313 T HA -0.150 4.336 4.350 0.227 0.000 0.268 313 T C 1.761 176.357 174.700 -0.172 0.000 1.036 313 T CA 1.223 63.241 62.100 -0.135 0.000 1.147 313 T CB -0.411 68.390 68.868 -0.112 0.000 0.862 313 T HN 0.326 nan 8.240 nan 0.000 0.446 314 L N 0.855 121.918 121.223 -0.267 0.000 2.353 314 L HA -0.049 4.427 4.340 0.227 0.000 0.220 314 L C 2.533 179.318 176.870 -0.141 0.000 1.133 314 L CA 0.461 55.154 54.840 -0.245 0.000 0.798 314 L CB -0.510 41.356 42.059 -0.321 0.000 0.922 314 L HN 0.164 nan 8.230 nan 0.000 0.445 315 V N 0.009 119.852 119.914 -0.118 0.000 2.720 315 V HA -0.255 4.001 4.120 0.227 0.000 0.256 315 V C 2.325 178.385 176.094 -0.058 0.000 1.082 315 V CA 1.270 63.523 62.300 -0.078 0.000 1.101 315 V CB -0.092 31.690 31.823 -0.068 0.000 0.693 315 V HN 0.379 nan 8.190 nan 0.000 0.479 316 M N -1.013 118.550 119.600 -0.062 0.000 2.476 316 M HA -0.033 4.583 4.480 0.227 0.000 0.262 316 M C 1.681 177.956 176.300 -0.041 0.000 1.079 316 M CA 1.008 56.281 55.300 -0.046 0.000 1.104 316 M CB -1.230 31.343 32.600 -0.045 0.000 1.409 316 M HN 0.360 nan 8.290 nan 0.000 0.467 317 D N 1.023 121.394 120.400 -0.048 0.000 2.075 317 D HA -0.078 4.698 4.640 0.227 0.000 0.196 317 D C -0.677 175.607 176.300 -0.027 0.000 0.985 317 D CA 1.494 55.471 54.000 -0.039 0.000 0.834 317 D CB -1.370 39.404 40.800 -0.043 0.000 0.987 317 D HN 0.190 nan 8.370 nan 0.000 0.452 318 P HA -0.086 nan 4.420 nan 0.000 0.218 318 P C 2.017 179.315 177.300 -0.005 0.000 1.149 318 P CA 0.797 63.896 63.100 -0.002 0.000 0.817 318 P CB 0.019 31.730 31.700 0.019 0.000 0.785 319 L N -0.482 120.734 121.223 -0.010 0.000 1.989 319 L HA -0.218 4.258 4.340 0.227 0.000 0.211 319 L C 3.006 179.868 176.870 -0.013 0.000 1.071 319 L CA 1.831 56.666 54.840 -0.008 0.000 0.749 319 L CB -1.070 40.981 42.059 -0.013 0.000 0.890 319 L HN -0.023 nan 8.230 nan 0.000 0.431 320 Q N -1.008 118.780 119.800 -0.020 0.000 2.084 320 Q HA -0.185 4.291 4.340 0.227 0.000 0.202 320 Q C 2.162 178.141 176.000 -0.034 0.000 0.978 320 Q CA 2.036 57.825 55.803 -0.024 0.000 0.844 320 Q CB -0.273 28.449 28.738 -0.027 0.000 0.898 320 Q HN 0.495 nan 8.270 nan 0.000 0.426 321 T N 1.039 115.569 114.554 -0.040 0.000 2.652 321 T HA -0.226 4.260 4.350 0.227 0.000 0.267 321 T C 1.920 176.585 174.700 -0.059 0.000 1.039 321 T CA 1.489 63.554 62.100 -0.058 0.000 1.153 321 T CB -0.406 68.431 68.868 -0.051 0.000 0.863 321 T HN 0.435 nan 8.240 nan 0.000 0.428 322 A N 1.269 124.069 122.820 -0.034 0.000 1.940 322 A HA -0.103 4.353 4.320 0.227 0.000 0.219 322 A C 2.556 180.128 177.584 -0.019 0.000 1.176 322 A CA 1.962 53.984 52.037 -0.024 0.000 0.631 322 A CB -0.800 18.199 19.000 -0.001 0.000 0.814 322 A HN 0.465 nan 8.150 nan 0.000 0.446 323 S N -0.923 114.769 115.700 -0.013 0.000 2.442 323 S HA -0.049 4.557 4.470 0.227 0.000 0.236 323 S C 1.355 175.966 174.600 0.018 0.000 1.007 323 S CA 1.425 59.627 58.200 0.002 0.000 0.965 323 S CB -0.201 63.001 63.200 0.003 0.000 0.773 323 S HN 1.082 nan 8.310 nan 0.000 0.504 324 V N -1.784 118.122 119.914 -0.012 0.000 3.166 324 V HA 0.360 4.616 4.120 0.227 0.000 0.332 324 V C -0.227 175.767 176.094 -0.167 0.000 1.434 324 V CA -0.560 61.735 62.300 -0.008 0.000 1.121 324 V CB -0.027 31.769 31.823 -0.045 0.000 1.062 324 V HN 0.067 nan 8.190 nan 0.000 0.489 325 Q N 1.978 121.717 119.800 -0.102 0.000 2.271 325 Q HA 0.175 4.651 4.340 0.227 0.000 0.273 325 Q C -1.050 174.972 176.000 0.037 0.000 1.051 325 Q CA 0.368 56.100 55.803 -0.119 0.000 0.901 325 Q CB 0.798 29.490 28.738 -0.076 0.000 1.174 325 Q HN 0.691 nan 8.270 nan 0.000 0.385 326 W N 3.896 125.136 121.300 -0.099 0.000 2.351 326 W HA 0.177 4.974 4.660 0.229 0.000 0.311 326 W C 0.666 177.150 176.519 -0.059 0.000 1.168 326 W CA -1.261 55.972 57.345 -0.186 0.000 1.200 326 W CB -0.472 28.933 29.460 -0.092 0.000 1.221 326 W HN 0.619 nan 8.180 nan 0.000 0.519 327 F N 0.264 120.333 119.950 0.198 0.000 2.958 327 F HA -0.443 4.220 4.527 0.227 0.000 0.240 327 F C 1.717 177.558 175.800 0.067 0.000 1.487 327 F CA 1.830 59.892 58.000 0.103 0.000 1.873 327 F CB -1.118 37.935 39.000 0.089 0.000 0.531 327 F HN 0.252 nan 8.300 nan 0.000 0.277 328 E N 1.422 121.795 120.200 0.288 0.000 2.502 328 E HA 0.209 4.695 4.350 0.227 0.000 0.194 328 E C -0.226 176.421 176.600 0.079 0.000 1.062 328 E CA 0.934 57.416 56.400 0.136 0.000 0.867 328 E CB 0.147 29.907 29.700 0.100 0.000 0.888 328 E HN 0.476 nan 8.360 nan 0.000 0.510 329 R N -2.770 117.791 120.500 0.101 0.000 4.787 329 R HA 0.057 4.533 4.340 0.227 0.000 0.249 329 R C -1.413 174.907 176.300 0.034 0.000 0.937 329 R CA -0.016 56.101 56.100 0.029 0.000 1.104 329 R CB -1.157 29.125 30.300 -0.030 0.000 1.316 329 R HN -0.016 nan 8.270 nan 0.000 0.620 330 T N 0.080 114.605 114.554 -0.049 0.000 2.908 330 T HA 0.501 4.987 4.350 0.227 0.000 0.290 330 T C 0.369 174.993 174.700 -0.128 0.000 1.034 330 T CA -1.188 60.849 62.100 -0.104 0.000 1.010 330 T CB 1.535 70.236 68.868 -0.279 0.000 1.068 330 T HN 0.459 nan 8.240 nan 0.000 0.481 331 L N 1.967 123.126 121.223 -0.107 0.000 2.627 331 L HA 0.093 4.569 4.340 0.227 0.000 0.233 331 L C 1.585 178.390 176.870 -0.108 0.000 1.144 331 L CA 0.967 55.754 54.840 -0.090 0.000 0.892 331 L CB -0.945 41.079 42.059 -0.059 0.000 1.039 331 L HN 0.857 nan 8.230 nan 0.000 0.442 332 D N -0.964 119.341 120.400 -0.157 0.000 2.349 332 D HA -0.151 4.625 4.640 0.227 0.000 0.224 332 D C 1.039 177.263 176.300 -0.127 0.000 1.029 332 D CA 0.299 54.207 54.000 -0.153 0.000 0.879 332 D CB 0.026 40.694 40.800 -0.220 0.000 0.906 332 D HN 0.379 nan 8.370 nan 0.000 0.528 333 D N 0.190 120.519 120.400 -0.119 0.000 2.305 333 D HA -0.092 4.684 4.640 0.227 0.000 0.206 333 D C 1.700 177.963 176.300 -0.062 0.000 0.974 333 D CA 0.226 54.170 54.000 -0.093 0.000 0.871 333 D CB -0.049 40.686 40.800 -0.109 0.000 0.947 333 D HN 0.106 nan 8.370 nan 0.000 0.516 334 S N 0.361 116.027 115.700 -0.057 0.000 2.338 334 S HA -0.027 4.579 4.470 0.227 0.000 0.218 334 S C 2.173 176.770 174.600 -0.006 0.000 1.032 334 S CA 1.554 59.737 58.200 -0.028 0.000 0.999 334 S CB -0.479 62.705 63.200 -0.027 0.000 0.905 334 S HN 0.385 nan 8.310 nan 0.000 0.439 335 A N 2.270 125.084 122.820 -0.010 0.000 1.883 335 A HA -0.160 4.296 4.320 0.227 0.000 0.217 335 A C 2.120 179.706 177.584 0.003 0.000 1.186 335 A CA 1.851 53.889 52.037 0.002 0.000 0.624 335 A CB -1.203 17.794 19.000 -0.005 0.000 0.822 335 A HN 0.701 nan 8.150 nan 0.000 0.444 336 N N -0.208 118.486 118.700 -0.011 0.000 2.069 336 N HA -0.191 4.685 4.740 0.227 0.000 0.191 336 N C 1.961 177.474 175.510 0.005 0.000 1.031 336 N CA 1.663 54.708 53.050 -0.009 0.000 0.852 336 N CB -0.219 38.253 38.487 -0.025 0.000 1.018 336 N HN 0.530 nan 8.380 nan 0.000 0.423 337 R N 0.434 120.940 120.500 0.010 0.000 2.115 337 R HA 0.031 4.507 4.340 0.227 0.000 0.230 337 R C 2.405 178.737 176.300 0.053 0.000 1.111 337 R CA 0.844 56.965 56.100 0.036 0.000 0.976 337 R CB -0.095 30.226 30.300 0.037 0.000 0.870 337 R HN 0.272 nan 8.270 nan 0.000 0.445 338 R N 0.213 120.741 120.500 0.046 0.000 2.127 338 R HA -0.124 4.352 4.340 0.227 0.000 0.238 338 R C 2.035 178.358 176.300 0.038 0.000 1.134 338 R CA 1.380 57.512 56.100 0.052 0.000 0.975 338 R CB -0.236 30.093 30.300 0.049 0.000 0.865 338 R HN 0.271 nan 8.270 nan 0.000 0.447 339 I N -0.285 120.302 120.570 0.029 0.000 2.364 339 I HA -0.217 4.089 4.170 0.227 0.000 0.241 339 I C 2.760 178.882 176.117 0.009 0.000 1.082 339 I CA 0.695 62.009 61.300 0.025 0.000 1.401 339 I CB -0.376 37.642 38.000 0.030 0.000 1.126 339 I HN 0.300 nan 8.210 nan 0.000 0.429 340 C N 0.778 120.083 119.300 0.007 0.000 2.450 340 C HA 0.068 4.664 4.460 0.227 0.000 0.279 340 C C 2.552 177.536 174.990 -0.010 0.000 1.335 340 C CA -0.125 58.886 59.018 -0.011 0.000 1.749 340 C CB -1.316 26.412 27.740 -0.020 0.000 1.963 340 C HN 0.405 nan 8.230 nan 0.000 0.501 341 L N 1.687 122.928 121.223 0.030 0.000 2.023 341 L HA 0.024 4.500 4.340 0.227 0.000 0.205 341 L C 3.299 180.131 176.870 -0.063 0.000 1.073 341 L CA 1.586 56.490 54.840 0.107 0.000 0.745 341 L CB -1.049 41.138 42.059 0.213 0.000 0.900 341 L HN 0.383 nan 8.230 nan 0.000 0.435 342 A N 0.164 122.792 122.820 -0.321 0.000 1.865 342 A HA -0.251 4.205 4.320 0.227 0.000 0.217 342 A C 2.155 179.421 177.584 -0.529 0.000 1.191 342 A CA 1.908 53.383 52.037 -0.937 0.000 0.623 342 A CB -0.579 18.143 19.000 -0.464 0.000 0.826 342 A HN 0.450 nan 8.150 nan 0.000 0.444 343 E N -0.512 119.566 120.200 -0.203 0.000 2.077 343 E HA -0.119 4.367 4.350 0.227 0.000 0.193 343 E C 2.349 178.919 176.600 -0.050 0.000 0.989 343 E CA 0.887 57.250 56.400 -0.061 0.000 0.800 343 E CB -0.290 29.446 29.700 0.060 0.000 0.746 343 E HN 0.626 nan 8.360 nan 0.000 0.452 344 A N 0.669 123.434 122.820 -0.091 0.000 1.902 344 A HA -0.174 4.282 4.320 0.227 0.000 0.217 344 A C 1.874 179.341 177.584 -0.195 0.000 1.181 344 A CA 1.231 53.176 52.037 -0.153 0.000 0.623 344 A CB -0.675 18.206 19.000 -0.197 0.000 0.818 344 A HN 0.173 nan 8.150 nan 0.000 0.443 345 F N -0.317 119.557 119.950 -0.125 0.000 2.234 345 F HA 0.028 4.682 4.527 0.213 0.000 0.296 345 F C 2.051 177.842 175.800 -0.015 0.000 1.089 345 F CA 1.059 59.042 58.000 -0.028 0.000 1.343 345 F CB -0.264 38.807 39.000 0.118 0.000 1.040 345 F HN 0.074 nan 8.300 nan 0.000 0.498 346 L N -0.985 120.277 121.223 0.065 0.000 2.141 346 L HA -0.181 4.295 4.340 0.227 0.000 0.209 346 L C 2.273 179.175 176.870 0.053 0.000 1.094 346 L CA 1.346 56.230 54.840 0.073 0.000 0.763 346 L CB -1.002 41.070 42.059 0.021 0.000 0.908 346 L HN 0.086 nan 8.230 nan 0.000 0.437 347 T N -0.216 114.347 114.554 0.015 0.000 2.770 347 T HA -0.105 4.381 4.350 0.227 0.000 0.263 347 T C 2.066 176.745 174.700 -0.034 0.000 1.039 347 T CA 1.218 63.309 62.100 -0.015 0.000 1.142 347 T CB -0.196 68.678 68.868 0.010 0.000 0.868 347 T HN 0.417 nan 8.240 nan 0.000 0.435 348 A N 1.609 124.403 122.820 -0.044 0.000 1.902 348 A HA -0.175 4.281 4.320 0.227 0.000 0.217 348 A C 2.065 179.651 177.584 0.003 0.000 1.181 348 A CA 2.201 54.207 52.037 -0.051 0.000 0.623 348 A CB -0.955 17.975 19.000 -0.117 0.000 0.818 348 A HN 0.535 nan 8.150 nan 0.000 0.443 349 D N -1.079 119.357 120.400 0.060 0.000 2.092 349 D HA -0.134 4.642 4.640 0.227 0.000 0.193 349 D C 1.988 178.314 176.300 0.042 0.000 0.994 349 D CA 2.134 56.182 54.000 0.079 0.000 0.828 349 D CB -0.146 40.731 40.800 0.129 0.000 0.963 349 D HN 0.375 nan 8.370 nan 0.000 0.450 350 T N -0.004 114.569 114.554 0.032 0.000 2.684 350 T HA -0.167 4.319 4.350 0.227 0.000 0.267 350 T C 2.092 176.774 174.700 -0.029 0.000 1.036 350 T CA 1.261 63.369 62.100 0.013 0.000 1.148 350 T CB -0.399 68.460 68.868 -0.016 0.000 0.863 350 T HN 0.187 nan 8.240 nan 0.000 0.436 351 I N 0.620 121.157 120.570 -0.055 0.000 2.208 351 I HA -0.154 4.152 4.170 0.227 0.000 0.245 351 I C 2.256 178.340 176.117 -0.055 0.000 1.097 351 I CA 1.235 62.492 61.300 -0.072 0.000 1.363 351 I CB -0.327 37.627 38.000 -0.077 0.000 1.051 351 I HN 0.208 nan 8.210 nan 0.000 0.413 352 L N 0.074 121.277 121.223 -0.033 0.000 2.109 352 L HA -0.171 4.305 4.340 0.227 0.000 0.207 352 L C 2.249 179.106 176.870 -0.021 0.000 1.086 352 L CA 0.987 55.811 54.840 -0.027 0.000 0.760 352 L CB -0.763 41.290 42.059 -0.011 0.000 0.910 352 L HN 0.327 nan 8.230 nan 0.000 0.437 353 N N -0.328 118.368 118.700 -0.007 0.000 2.120 353 N HA -0.138 4.738 4.740 0.227 0.000 0.188 353 N C 1.834 177.334 175.510 -0.016 0.000 1.024 353 N CA 1.888 54.937 53.050 -0.002 0.000 0.852 353 N CB -0.551 37.946 38.487 0.017 0.000 1.003 353 N HN 0.266 nan 8.380 nan 0.000 0.424 354 T N 1.646 116.184 114.554 -0.027 0.000 2.777 354 T HA -0.043 4.443 4.350 0.227 0.000 0.266 354 T C 1.971 176.632 174.700 -0.065 0.000 1.040 354 T CA 0.360 62.434 62.100 -0.043 0.000 1.141 354 T CB -0.286 68.549 68.868 -0.055 0.000 0.868 354 T HN 0.026 nan 8.240 nan 0.000 0.444 355 L N 1.440 122.619 121.223 -0.073 0.000 2.083 355 L HA -0.062 4.414 4.340 0.227 0.000 0.209 355 L C 2.570 179.396 176.870 -0.074 0.000 1.083 355 L CA 1.732 56.517 54.840 -0.090 0.000 0.752 355 L CB -0.794 41.210 42.059 -0.091 0.000 0.899 355 L HN 0.200 nan 8.230 nan 0.000 0.433 356 Q N -0.513 119.257 119.800 -0.051 0.000 2.084 356 Q HA -0.256 4.220 4.340 0.227 0.000 0.202 356 Q C 2.052 178.026 176.000 -0.043 0.000 0.978 356 Q CA 2.204 57.984 55.803 -0.038 0.000 0.844 356 Q CB -0.435 28.289 28.738 -0.022 0.000 0.898 356 Q HN 0.551 nan 8.270 nan 0.000 0.426 357 N N -0.358 118.316 118.700 -0.044 0.000 2.120 357 N HA -0.082 4.794 4.740 0.227 0.000 0.188 357 N C 1.502 176.970 175.510 -0.070 0.000 1.024 357 N CA 1.638 54.661 53.050 -0.045 0.000 0.852 357 N CB -0.164 38.302 38.487 -0.035 0.000 1.003 357 N HN 0.412 nan 8.380 nan 0.000 0.424 358 I N -0.088 120.427 120.570 -0.091 0.000 2.226 358 I HA -0.255 4.051 4.170 0.227 0.000 0.245 358 I C 2.059 178.087 176.117 -0.148 0.000 1.100 358 I CA 1.369 62.592 61.300 -0.128 0.000 1.374 358 I CB -0.386 37.522 38.000 -0.154 0.000 1.057 358 I HN 0.260 nan 8.210 nan 0.000 0.413 359 S N -0.317 115.309 115.700 -0.122 0.000 2.522 359 S HA -0.059 4.547 4.470 0.227 0.000 0.227 359 S C 1.615 176.159 174.600 -0.094 0.000 0.986 359 S CA 0.549 58.676 58.200 -0.122 0.000 0.929 359 S CB -0.273 62.887 63.200 -0.067 0.000 0.769 359 S HN 0.480 nan 8.310 nan 0.000 0.529 360 E N 0.942 121.098 120.200 -0.074 0.000 2.230 360 E HA 0.133 4.619 4.350 0.227 0.000 0.192 360 E C 1.072 177.643 176.600 -0.048 0.000 0.987 360 E CA 0.586 56.961 56.400 -0.042 0.000 0.841 360 E CB 0.043 29.727 29.700 -0.026 0.000 0.783 360 E HN 0.652 nan 8.360 nan 0.000 0.481 361 G N 0.875 109.620 108.800 -0.092 0.000 4.917 361 G HA2 0.250 4.346 3.960 0.227 0.000 0.244 361 G HA3 0.250 4.346 3.960 0.227 0.000 0.244 361 G C -0.283 174.496 174.900 -0.203 0.000 1.072 361 G CA -0.493 44.541 45.100 -0.110 0.000 0.850 361 G HN -0.042 nan 8.290 nan 0.000 0.559 362 L N 1.133 122.214 121.223 -0.237 0.000 2.578 362 L HA 0.068 4.544 4.340 0.227 0.000 0.279 362 L C 0.237 176.955 176.870 -0.253 0.000 1.227 362 L CA 0.215 54.862 54.840 -0.321 0.000 0.900 362 L CB 1.010 42.715 42.059 -0.590 0.000 1.144 362 L HN -0.043 nan 8.230 nan 0.000 0.496 363 V N 5.395 125.113 119.914 -0.325 0.000 2.394 363 V HA 0.339 4.595 4.120 0.227 0.000 0.282 363 V C 0.194 176.081 176.094 -0.346 0.000 1.031 363 V CA -0.497 61.560 62.300 -0.406 0.000 0.881 363 V CB 1.828 33.244 31.823 -0.678 0.000 0.982 363 V HN 0.402 nan 8.190 nan 0.000 0.451 364 V N 5.171 124.914 119.914 -0.285 0.000 2.581 364 V HA 0.479 4.735 4.120 0.227 0.000 0.303 364 V C -1.170 174.708 176.094 -0.361 0.000 1.041 364 V CA -0.610 61.587 62.300 -0.171 0.000 0.907 364 V CB 2.065 33.935 31.823 0.078 0.000 0.994 364 V HN 0.782 nan 8.190 nan 0.000 0.442 365 Y N 5.121 125.480 120.300 0.097 0.000 2.842 365 Y HA 0.358 5.044 4.550 0.226 0.000 0.334 365 Y C -1.812 174.132 175.900 0.073 0.000 1.019 365 Y CA -2.412 55.740 58.100 0.086 0.000 1.258 365 Y CB 1.013 39.526 38.460 0.088 0.000 1.106 365 Y HN 0.501 nan 8.280 nan 0.000 0.545 366 P HA -0.208 nan 4.420 nan 0.000 0.217 366 P C 1.383 178.744 177.300 0.102 0.000 1.148 366 P CA 1.534 64.695 63.100 0.103 0.000 0.828 366 P CB 0.501 32.241 31.700 0.066 0.000 0.783 367 K N -0.789 119.685 120.400 0.122 0.000 2.155 367 K HA 0.008 4.464 4.320 0.227 0.000 0.203 367 K C 1.987 178.638 176.600 0.084 0.000 1.052 367 K CA 0.827 57.167 56.287 0.089 0.000 0.948 367 K CB -1.074 31.477 32.500 0.085 0.000 0.728 367 K HN 0.122 nan 8.250 nan 0.000 0.448 368 V N 1.854 121.838 119.914 0.117 0.000 2.307 368 V HA -0.192 4.064 4.120 0.227 0.000 0.245 368 V C 2.369 178.522 176.094 0.099 0.000 1.045 368 V CA 1.326 63.686 62.300 0.100 0.000 1.024 368 V CB -0.400 31.495 31.823 0.119 0.000 0.651 368 V HN 0.155 nan 8.190 nan 0.000 0.449 369 I N 0.207 120.847 120.570 0.116 0.000 2.151 369 I HA -0.323 3.983 4.170 0.227 0.000 0.243 369 I C 2.644 178.789 176.117 0.047 0.000 1.080 369 I CA 2.243 63.597 61.300 0.090 0.000 1.339 369 I CB -0.367 37.685 38.000 0.087 0.000 1.039 369 I HN 0.454 nan 8.210 nan 0.000 0.409 370 E N 1.233 121.458 120.200 0.041 0.000 2.051 370 E HA -0.298 4.188 4.350 0.227 0.000 0.192 370 E C 2.392 178.995 176.600 0.006 0.000 0.991 370 E CA 1.325 57.735 56.400 0.015 0.000 0.799 370 E CB -0.071 29.641 29.700 0.020 0.000 0.748 370 E HN 0.313 nan 8.360 nan 0.000 0.449 371 R N 0.506 121.018 120.500 0.020 0.000 2.081 371 R HA -0.154 4.322 4.340 0.227 0.000 0.235 371 R C 2.582 178.888 176.300 0.009 0.000 1.131 371 R CA 1.640 57.748 56.100 0.012 0.000 0.960 371 R CB -0.185 30.129 30.300 0.023 0.000 0.856 371 R HN 0.063 nan 8.270 nan 0.000 0.436 372 R N 0.410 120.925 120.500 0.025 0.000 2.075 372 R HA -0.076 4.400 4.340 0.227 0.000 0.232 372 R C 2.201 178.493 176.300 -0.012 0.000 1.126 372 R CA 1.656 57.772 56.100 0.027 0.000 0.963 372 R CB -0.255 30.085 30.300 0.067 0.000 0.858 372 R HN 0.281 nan 8.270 nan 0.000 0.435 373 I N 0.509 121.058 120.570 -0.035 0.000 2.208 373 I HA -0.291 4.015 4.170 0.227 0.000 0.245 373 I C 2.405 178.464 176.117 -0.096 0.000 1.097 373 I CA 1.431 62.683 61.300 -0.081 0.000 1.363 373 I CB -0.251 37.697 38.000 -0.086 0.000 1.051 373 I HN 0.210 nan 8.210 nan 0.000 0.413 374 R N 0.240 120.696 120.500 -0.073 0.000 2.159 374 R HA -0.170 4.305 4.340 0.227 0.000 0.237 374 R C 2.174 178.417 176.300 -0.094 0.000 1.131 374 R CA 0.952 56.999 56.100 -0.088 0.000 0.982 374 R CB -0.178 30.086 30.300 -0.060 0.000 0.868 374 R HN 0.417 nan 8.270 nan 0.000 0.453 375 Q N -0.123 119.645 119.800 -0.053 0.000 2.311 375 Q HA -0.054 4.422 4.340 0.227 0.000 0.203 375 Q C 1.270 177.273 176.000 0.006 0.000 0.954 375 Q CA 1.061 56.849 55.803 -0.025 0.000 0.885 375 Q CB 0.458 29.208 28.738 0.020 0.000 0.963 375 Q HN 0.376 nan 8.270 nan 0.000 0.471 376 E N -0.550 119.644 120.200 -0.011 0.000 2.391 376 E HA 0.021 4.507 4.350 0.227 0.000 0.206 376 E C 1.838 178.418 176.600 -0.033 0.000 0.851 376 E CA -0.148 56.294 56.400 0.070 0.000 1.059 376 E CB -0.052 29.665 29.700 0.029 0.000 1.065 376 E HN 0.096 nan 8.360 nan 0.000 0.512 377 L N 2.362 123.485 121.223 -0.168 0.000 2.042 377 L HA -0.088 4.388 4.340 0.227 0.000 0.210 377 L C -0.985 175.699 176.870 -0.310 0.000 1.076 377 L CA 2.071 56.731 54.840 -0.299 0.000 0.749 377 L CB -1.274 40.541 42.059 -0.406 0.000 0.893 377 L HN -0.002 nan 8.230 nan 0.000 0.432 378 P HA -0.186 nan 4.420 nan 0.000 0.216 378 P C 1.477 178.570 177.300 -0.345 0.000 1.150 378 P CA 1.592 64.462 63.100 -0.383 0.000 0.843 378 P CB -0.168 31.223 31.700 -0.516 0.000 0.787 379 F N -1.735 118.150 119.950 -0.109 0.000 2.234 379 F HA -0.030 4.633 4.527 0.226 0.000 0.299 379 F C 2.241 177.995 175.800 -0.076 0.000 1.087 379 F CA 1.182 59.131 58.000 -0.084 0.000 1.340 379 F CB -1.171 37.785 39.000 -0.072 0.000 1.031 379 F HN -0.122 nan 8.300 nan 0.000 0.500 380 M N -0.929 118.698 119.600 0.045 0.000 2.556 380 M HA 0.143 4.759 4.480 0.227 0.000 0.245 380 M C 1.756 178.070 176.300 0.023 0.000 1.128 380 M CA 0.524 55.832 55.300 0.013 0.000 1.069 380 M CB -0.093 32.478 32.600 -0.049 0.000 1.469 380 M HN 0.095 nan 8.290 nan 0.000 0.494 381 A N 0.067 122.868 122.820 -0.031 0.000 2.308 381 A HA 0.062 4.518 4.320 0.227 0.000 0.217 381 A C 1.993 179.624 177.584 0.078 0.000 1.216 381 A CA 0.690 52.769 52.037 0.070 0.000 0.864 381 A CB -0.695 18.285 19.000 -0.033 0.000 0.902 381 A HN 0.484 nan 8.150 nan 0.000 0.499 382 T N -1.925 112.653 114.554 0.040 0.000 2.857 382 T HA -0.137 4.349 4.350 0.227 0.000 0.266 382 T C 1.644 176.379 174.700 0.057 0.000 1.048 382 T CA 1.465 63.577 62.100 0.020 0.000 1.139 382 T CB -0.200 68.665 68.868 -0.005 0.000 0.874 382 T HN 0.371 nan 8.240 nan 0.000 0.455 383 E N 2.210 122.459 120.200 0.081 0.000 2.110 383 E HA -0.131 4.355 4.350 0.227 0.000 0.193 383 E C 1.952 178.606 176.600 0.090 0.000 0.988 383 E CA 1.276 57.733 56.400 0.095 0.000 0.804 383 E CB -0.632 29.126 29.700 0.096 0.000 0.745 383 E HN 0.454 nan 8.360 nan 0.000 0.458 384 N N 0.097 118.856 118.700 0.099 0.000 2.244 384 N HA -0.072 4.804 4.740 0.227 0.000 0.183 384 N C 1.527 177.084 175.510 0.079 0.000 1.016 384 N CA 0.910 54.009 53.050 0.081 0.000 0.866 384 N CB -0.097 38.446 38.487 0.094 0.000 0.980 384 N HN 0.251 nan 8.380 nan 0.000 0.430 385 I N 0.924 121.540 120.570 0.078 0.000 2.202 385 I HA -0.144 4.162 4.170 0.227 0.000 0.242 385 I C 2.074 178.256 176.117 0.108 0.000 1.091 385 I CA 0.786 62.127 61.300 0.068 0.000 1.368 385 I CB -0.782 37.223 38.000 0.008 0.000 1.058 385 I HN 0.066 nan 8.210 nan 0.000 0.410 386 I N 0.297 120.938 120.570 0.119 0.000 2.208 386 I HA -0.334 3.972 4.170 0.227 0.000 0.245 386 I C 2.730 178.912 176.117 0.108 0.000 1.097 386 I CA 1.449 62.835 61.300 0.145 0.000 1.363 386 I CB -0.236 37.855 38.000 0.151 0.000 1.051 386 I HN 0.161 nan 8.210 nan 0.000 0.413 387 M N 0.118 119.768 119.600 0.084 0.000 2.108 387 M HA -0.233 4.383 4.480 0.227 0.000 0.261 387 M C 2.505 178.835 176.300 0.049 0.000 1.066 387 M CA 2.128 57.464 55.300 0.059 0.000 1.107 387 M CB -0.465 32.162 32.600 0.045 0.000 1.356 387 M HN 0.341 nan 8.290 nan 0.000 0.406 388 A N -0.135 122.717 122.820 0.054 0.000 1.930 388 A HA -0.143 4.313 4.320 0.227 0.000 0.217 388 A C 2.119 179.723 177.584 0.033 0.000 1.175 388 A CA 1.294 53.356 52.037 0.042 0.000 0.627 388 A CB -0.420 18.611 19.000 0.050 0.000 0.815 388 A HN 0.380 nan 8.150 nan 0.000 0.443 389 M N -0.533 119.101 119.600 0.056 0.000 2.156 389 M HA -0.073 4.543 4.480 0.227 0.000 0.264 389 M C 2.237 178.545 176.300 0.012 0.000 1.067 389 M CA 1.165 56.483 55.300 0.030 0.000 1.131 389 M CB -1.207 31.445 32.600 0.086 0.000 1.368 389 M HN 0.249 nan 8.290 nan 0.000 0.416 390 V N 1.561 121.498 119.914 0.038 0.000 2.287 390 V HA -0.296 3.960 4.120 0.227 0.000 0.248 390 V C 2.357 178.457 176.094 0.010 0.000 1.053 390 V CA 2.303 64.620 62.300 0.029 0.000 1.027 390 V CB -1.056 30.791 31.823 0.040 0.000 0.646 390 V HN 0.559 nan 8.190 nan 0.000 0.447 391 K N 1.248 121.653 120.400 0.009 0.000 2.439 391 K HA 0.079 4.535 4.320 0.227 0.000 0.197 391 K C 1.678 178.271 176.600 -0.012 0.000 1.041 391 K CA 1.270 57.557 56.287 -0.001 0.000 0.970 391 K CB -0.211 32.290 32.500 0.001 0.000 0.773 391 K HN 0.368 nan 8.250 nan 0.000 0.479 392 A N 1.393 124.201 122.820 -0.019 0.000 2.238 392 A HA 0.277 4.732 4.320 0.227 0.000 0.208 392 A C 1.003 178.561 177.584 -0.044 0.000 1.177 392 A CA 0.312 52.328 52.037 -0.035 0.000 0.804 392 A CB -0.502 18.469 19.000 -0.049 0.000 0.823 392 A HN 0.569 nan 8.150 nan 0.000 0.482 393 G N -1.569 107.211 108.800 -0.034 0.000 2.638 393 G HA2 0.320 4.416 3.960 0.227 0.000 0.269 393 G HA3 0.320 4.416 3.960 0.227 0.000 0.269 393 G C 0.234 175.105 174.900 -0.048 0.000 1.141 393 G CA 0.102 45.181 45.100 -0.035 0.000 1.081 393 G HN 1.549 nan 8.290 nan 0.000 0.527 394 G N -1.334 107.447 108.800 -0.033 0.000 2.708 394 G HA2 0.824 4.920 3.960 0.227 0.000 0.289 394 G HA3 0.824 4.920 3.960 0.227 0.000 0.289 394 G C -0.612 174.297 174.900 0.016 0.000 1.416 394 G CA 0.381 45.461 45.100 -0.034 0.000 0.829 394 G HN 1.313 nan 8.290 nan 0.000 0.480 395 S N -1.138 114.593 115.700 0.052 0.000 2.442 395 S HA 0.306 4.912 4.470 0.227 0.000 0.297 395 S C 1.423 176.087 174.600 0.106 0.000 1.131 395 S CA -0.509 57.734 58.200 0.072 0.000 1.092 395 S CB 1.380 64.624 63.200 0.074 0.000 0.998 395 S HN 0.709 nan 8.310 nan 0.000 0.478 396 R N 2.840 123.392 120.500 0.085 0.000 2.096 396 R HA -0.104 4.372 4.340 0.227 0.000 0.235 396 R C 1.975 178.349 176.300 0.123 0.000 1.127 396 R CA 1.837 58.000 56.100 0.106 0.000 0.968 396 R CB -0.256 30.087 30.300 0.071 0.000 0.861 396 R HN 0.676 nan 8.270 nan 0.000 0.440 397 Q N 0.682 120.529 119.800 0.078 0.000 2.096 397 Q HA -0.105 4.371 4.340 0.227 0.000 0.197 397 Q C 1.146 177.201 176.000 0.091 0.000 0.964 397 Q CA 2.044 57.883 55.803 0.059 0.000 0.838 397 Q CB 0.016 28.762 28.738 0.015 0.000 0.906 397 Q HN 0.360 nan 8.270 nan 0.000 0.444 398 D N -0.591 119.861 120.400 0.087 0.000 2.097 398 D HA -0.150 4.626 4.640 0.227 0.000 0.197 398 D C 1.919 178.239 176.300 0.034 0.000 0.984 398 D CA 1.263 55.294 54.000 0.052 0.000 0.826 398 D CB -0.844 40.010 40.800 0.090 0.000 0.973 398 D HN 0.353 nan 8.370 nan 0.000 0.460 399 C N 0.418 119.831 119.300 0.188 0.000 2.429 399 C HA -0.167 4.429 4.460 0.227 0.000 0.277 399 C C 2.648 177.763 174.990 0.208 0.000 1.262 399 C CA 1.174 60.353 59.018 0.267 0.000 1.733 399 C CB -1.225 26.732 27.740 0.363 0.000 2.010 399 C HN 0.446 nan 8.230 nan 0.000 0.483 400 H N 0.178 119.311 119.070 0.105 0.000 2.353 400 H HA -0.127 4.565 4.556 0.227 0.000 0.298 400 H C 2.275 177.635 175.328 0.053 0.000 1.103 400 H CA 2.287 58.384 56.048 0.082 0.000 1.293 400 H CB -0.032 29.766 29.762 0.060 0.000 1.372 400 H HN 0.446 nan 8.280 nan 0.000 0.501 401 E N 0.402 120.705 120.200 0.172 0.000 2.072 401 E HA -0.114 4.372 4.350 0.227 0.000 0.190 401 E C 2.193 178.789 176.600 -0.005 0.000 0.982 401 E CA 0.559 57.008 56.400 0.081 0.000 0.803 401 E CB 0.051 29.779 29.700 0.048 0.000 0.755 401 E HN 0.441 nan 8.360 nan 0.000 0.453 402 K N 0.641 120.996 120.400 -0.076 0.000 2.032 402 K HA -0.147 4.309 4.320 0.227 0.000 0.209 402 K C 2.259 178.921 176.600 0.103 0.000 1.048 402 K CA 0.706 56.929 56.287 -0.106 0.000 0.927 402 K CB -0.489 31.720 32.500 -0.485 0.000 0.712 402 K HN 0.098 nan 8.250 nan 0.000 0.441 403 I N 1.427 122.100 120.570 0.172 0.000 2.394 403 I HA -0.202 4.104 4.170 0.227 0.000 0.251 403 I C 2.569 178.694 176.117 0.013 0.000 1.136 403 I CA 0.992 62.371 61.300 0.133 0.000 1.425 403 I CB -0.159 37.896 38.000 0.092 0.000 1.079 403 I HN 0.096 nan 8.210 nan 0.000 0.425 404 R N 0.177 120.654 120.500 -0.039 0.000 2.075 404 R HA -0.150 4.326 4.340 0.227 0.000 0.232 404 R C 2.311 178.615 176.300 0.007 0.000 1.126 404 R CA 2.173 58.243 56.100 -0.049 0.000 0.963 404 R CB -0.414 29.848 30.300 -0.065 0.000 0.858 404 R HN 0.399 nan 8.270 nan 0.000 0.435 405 V N -0.772 119.153 119.914 0.018 0.000 2.427 405 V HA -0.143 4.113 4.120 0.227 0.000 0.248 405 V C 2.227 178.344 176.094 0.039 0.000 1.051 405 V CA 1.442 63.757 62.300 0.025 0.000 1.048 405 V CB -0.629 31.204 31.823 0.017 0.000 0.666 405 V HN 0.234 nan 8.190 nan 0.000 0.456 406 L N 0.732 121.985 121.223 0.051 0.000 2.141 406 L HA -0.073 4.403 4.340 0.227 0.000 0.209 406 L C 2.936 179.836 176.870 0.051 0.000 1.094 406 L CA 1.780 56.650 54.840 0.049 0.000 0.763 406 L CB -0.741 41.350 42.059 0.052 0.000 0.908 406 L HN 0.470 nan 8.230 nan 0.000 0.437 407 S N -0.619 115.120 115.700 0.065 0.000 2.402 407 S HA -0.163 4.442 4.470 0.227 0.000 0.229 407 S C 1.949 176.659 174.600 0.184 0.000 1.021 407 S CA 1.077 59.372 58.200 0.160 0.000 0.974 407 S CB 0.026 63.319 63.200 0.155 0.000 0.800 407 S HN 0.445 nan 8.310 nan 0.000 0.484 408 Q N 0.159 120.010 119.800 0.085 0.000 2.123 408 Q HA -0.072 4.404 4.340 0.227 0.000 0.199 408 Q C 2.410 178.444 176.000 0.057 0.000 0.966 408 Q CA 1.144 56.977 55.803 0.050 0.000 0.845 408 Q CB -0.165 28.586 28.738 0.022 0.000 0.907 408 Q HN 0.645 nan 8.270 nan 0.000 0.439 409 Q N 0.332 120.167 119.800 0.058 0.000 2.061 409 Q HA -0.175 4.301 4.340 0.227 0.000 0.204 409 Q C 2.134 178.176 176.000 0.069 0.000 0.984 409 Q CA 1.517 57.351 55.803 0.051 0.000 0.846 409 Q CB -0.224 28.539 28.738 0.040 0.000 0.902 409 Q HN 0.363 nan 8.270 nan 0.000 0.421 410 A N 0.989 123.871 122.820 0.103 0.000 1.902 410 A HA -0.109 4.347 4.320 0.227 0.000 0.217 410 A C 2.302 180.026 177.584 0.233 0.000 1.181 410 A CA 1.542 53.661 52.037 0.135 0.000 0.623 410 A CB -0.828 18.220 19.000 0.081 0.000 0.818 410 A HN 0.408 nan 8.150 nan 0.000 0.443 411 A N -0.510 122.468 122.820 0.263 0.000 1.978 411 A HA -0.078 4.378 4.320 0.227 0.000 0.220 411 A C 2.408 180.014 177.584 0.035 0.000 1.170 411 A CA 2.120 54.212 52.037 0.092 0.000 0.636 411 A CB -0.717 18.220 19.000 -0.105 0.000 0.810 411 A HN 0.460 nan 8.150 nan 0.000 0.448 412 S N -0.623 115.101 115.700 0.039 0.000 2.371 412 S HA -0.079 4.527 4.470 0.227 0.000 0.224 412 S C 1.872 176.487 174.600 0.025 0.000 1.029 412 S CA 1.113 59.324 58.200 0.019 0.000 0.978 412 S CB -0.392 62.818 63.200 0.016 0.000 0.833 412 S HN 0.335 nan 8.310 nan 0.000 0.466 413 V N 1.784 121.722 119.914 0.040 0.000 2.282 413 V HA -0.185 4.071 4.120 0.227 0.000 0.249 413 V C 2.323 178.438 176.094 0.036 0.000 1.057 413 V CA 1.627 63.947 62.300 0.034 0.000 1.032 413 V CB -0.748 31.097 31.823 0.036 0.000 0.645 413 V HN 0.330 nan 8.190 nan 0.000 0.447 414 V N -0.524 119.425 119.914 0.057 0.000 2.261 414 V HA -0.265 3.991 4.120 0.227 0.000 0.246 414 V C 2.369 178.475 176.094 0.020 0.000 1.047 414 V CA 2.268 64.599 62.300 0.051 0.000 1.015 414 V CB -0.600 31.278 31.823 0.092 0.000 0.642 414 V HN 0.519 nan 8.190 nan 0.000 0.446 415 K N -0.929 119.474 120.400 0.005 0.000 2.098 415 K HA -0.036 4.420 4.320 0.227 0.000 0.203 415 K C 2.257 178.853 176.600 -0.007 0.000 1.051 415 K CA 0.708 56.988 56.287 -0.011 0.000 0.957 415 K CB -0.104 32.377 32.500 -0.031 0.000 0.738 415 K HN 0.326 nan 8.250 nan 0.000 0.447 416 Q N 0.566 120.364 119.800 -0.003 0.000 2.269 416 Q HA -0.041 4.435 4.340 0.227 0.000 0.201 416 Q C 0.938 176.939 176.000 0.001 0.000 0.946 416 Q CA 1.179 56.981 55.803 -0.002 0.000 0.877 416 Q CB 0.504 29.241 28.738 -0.001 0.000 0.963 416 Q HN 0.404 nan 8.270 nan 0.000 0.472 417 E N -0.921 119.282 120.200 0.006 0.000 2.511 417 E HA 0.204 4.690 4.350 0.227 0.000 0.209 417 E C 0.422 177.026 176.600 0.006 0.000 0.986 417 E CA 0.247 56.650 56.400 0.006 0.000 0.974 417 E CB 0.787 30.492 29.700 0.008 0.000 1.030 417 E HN 0.343 nan 8.360 nan 0.000 0.490 418 G N 1.793 110.597 108.800 0.007 0.000 2.249 418 G HA2 -0.268 3.828 3.960 0.227 0.000 0.273 418 G HA3 -0.268 3.828 3.960 0.227 0.000 0.273 418 G C 0.393 175.300 174.900 0.010 0.000 1.036 418 G CA 0.162 45.267 45.100 0.007 0.000 0.824 418 G HN 0.421 nan 8.290 nan 0.000 0.504 419 G N -1.274 107.534 108.800 0.014 0.000 2.531 419 G HA2 0.569 4.665 3.960 0.227 0.000 0.313 419 G HA3 0.569 4.665 3.960 0.227 0.000 0.313 419 G C -0.421 174.491 174.900 0.019 0.000 1.238 419 G CA -0.433 44.675 45.100 0.013 0.000 0.994 419 G HN 0.169 nan 8.290 nan 0.000 0.493 420 D N 0.052 120.459 120.400 0.010 0.000 2.341 420 D HA 0.051 4.827 4.640 0.227 0.000 0.245 420 D C 0.360 176.663 176.300 0.006 0.000 1.106 420 D CA -0.138 53.866 54.000 0.007 0.000 0.905 420 D CB 0.972 41.768 40.800 -0.007 0.000 1.202 420 D HN 0.275 nan 8.370 nan 0.000 0.426 421 N N 1.614 120.316 118.700 0.003 0.000 2.429 421 N HA -0.089 4.787 4.740 0.227 0.000 0.271 421 N C -0.175 175.281 175.510 -0.091 0.000 1.272 421 N CA -0.033 52.996 53.050 -0.034 0.000 0.921 421 N CB 0.347 38.780 38.487 -0.090 0.000 1.128 421 N HN 0.248 nan 8.380 nan 0.000 0.481 422 D N 2.968 123.322 120.400 -0.077 0.000 2.501 422 D HA -0.035 4.741 4.640 0.227 0.000 0.226 422 D C 1.475 177.711 176.300 -0.107 0.000 1.198 422 D CA -0.427 53.526 54.000 -0.078 0.000 0.830 422 D CB -0.223 40.553 40.800 -0.039 0.000 1.014 422 D HN 0.370 nan 8.370 nan 0.000 0.496 423 L N 0.502 121.615 121.223 -0.183 0.000 2.042 423 L HA -0.119 4.357 4.340 0.227 0.000 0.210 423 L C 1.718 178.479 176.870 -0.181 0.000 1.076 423 L CA 1.620 56.338 54.840 -0.203 0.000 0.749 423 L CB -0.430 41.413 42.059 -0.360 0.000 0.893 423 L HN 0.023 nan 8.230 nan 0.000 0.432 424 I N -0.270 120.189 120.570 -0.185 0.000 2.286 424 I HA -0.247 4.059 4.170 0.227 0.000 0.248 424 I C 2.548 178.603 176.117 -0.102 0.000 1.115 424 I CA 1.286 62.498 61.300 -0.147 0.000 1.392 424 I CB -1.373 36.550 38.000 -0.129 0.000 1.065 424 I HN 0.500 nan 8.210 nan 0.000 0.418 425 E N 1.140 121.288 120.200 -0.087 0.000 2.110 425 E HA -0.210 4.276 4.350 0.227 0.000 0.193 425 E C 2.358 178.933 176.600 -0.041 0.000 0.988 425 E CA 0.986 57.350 56.400 -0.060 0.000 0.804 425 E CB 0.128 29.798 29.700 -0.050 0.000 0.745 425 E HN 0.429 nan 8.360 nan 0.000 0.458 426 R N 0.089 120.564 120.500 -0.041 0.000 2.081 426 R HA -0.088 4.388 4.340 0.227 0.000 0.235 426 R C 2.533 178.851 176.300 0.030 0.000 1.131 426 R CA 1.315 57.413 56.100 -0.002 0.000 0.960 426 R CB -0.250 30.045 30.300 -0.007 0.000 0.856 426 R HN 0.262 nan 8.270 nan 0.000 0.436 427 I N 0.870 121.405 120.570 -0.059 0.000 2.226 427 I HA -0.297 4.009 4.170 0.227 0.000 0.245 427 I C 2.393 178.600 176.117 0.150 0.000 1.100 427 I CA 1.407 62.632 61.300 -0.124 0.000 1.374 427 I CB -0.278 37.471 38.000 -0.418 0.000 1.057 427 I HN 0.250 nan 8.210 nan 0.000 0.413 428 Q N 0.108 119.922 119.800 0.023 0.000 2.096 428 Q HA -0.198 4.278 4.340 0.227 0.000 0.204 428 Q C 2.312 178.174 176.000 -0.230 0.000 0.982 428 Q CA 2.233 57.956 55.803 -0.133 0.000 0.850 428 Q CB -0.156 28.503 28.738 -0.131 0.000 0.901 428 Q HN 0.619 nan 8.270 nan 0.000 0.422 429 V N -1.824 118.071 119.914 -0.031 0.000 3.129 429 V HA 0.020 4.276 4.120 0.227 0.000 0.259 429 V C 0.652 176.819 176.094 0.122 0.000 1.116 429 V CA 0.419 62.721 62.300 0.003 0.000 1.127 429 V CB -0.096 31.734 31.823 0.012 0.000 0.742 429 V HN 0.101 nan 8.190 nan 0.000 0.474 430 D N 1.142 121.699 120.400 0.262 0.000 2.325 430 D HA 0.419 5.195 4.640 0.227 0.000 0.251 430 D C 1.247 177.797 176.300 0.416 0.000 1.196 430 D CA 0.653 54.853 54.000 0.334 0.000 0.866 430 D CB 1.791 42.859 40.800 0.446 0.000 1.101 430 D HN 0.276 nan 8.370 nan 0.000 0.476 431 A N 4.363 127.339 122.820 0.259 0.000 2.070 431 A HA -0.235 4.221 4.320 0.227 0.000 0.220 431 A C 1.845 179.476 177.584 0.079 0.000 1.159 431 A CA 0.947 53.115 52.037 0.219 0.000 0.656 431 A CB -0.831 18.241 19.000 0.121 0.000 0.800 431 A HN 0.795 nan 8.150 nan 0.000 0.453 432 Y N -0.285 119.935 120.300 -0.133 0.000 2.241 432 Y HA -0.220 4.466 4.550 0.226 0.000 0.286 432 Y C 0.982 176.562 175.900 -0.533 0.000 1.166 432 Y CA 1.719 59.588 58.100 -0.384 0.000 1.203 432 Y CB -0.306 37.797 38.460 -0.595 0.000 0.977 432 Y HN 0.293 nan 8.280 nan 0.000 0.529 433 F N -0.556 119.327 119.950 -0.111 0.000 2.663 433 F HA 0.156 4.819 4.527 0.227 0.000 0.299 433 F C 1.988 177.161 175.800 -1.046 0.000 1.143 433 F CA 0.218 57.974 58.000 -0.406 0.000 1.387 433 F CB -0.495 38.423 39.000 -0.136 0.000 1.019 433 F HN -0.098 nan 8.300 nan 0.000 0.523 434 S N 1.128 116.458 115.700 -0.616 0.000 2.383 434 S HA -0.156 4.450 4.470 0.227 0.000 0.229 434 S C -0.338 174.110 174.600 -0.254 0.000 1.030 434 S CA 1.380 59.351 58.200 -0.382 0.000 1.002 434 S CB -1.022 62.129 63.200 -0.081 0.000 0.829 434 S HN 0.305 nan 8.310 nan 0.000 0.467 435 P HA 0.037 nan 4.420 nan 0.000 0.225 435 P C 1.077 178.320 177.300 -0.095 0.000 1.148 435 P CA 0.780 63.792 63.100 -0.148 0.000 0.779 435 P CB -0.187 31.410 31.700 -0.171 0.000 0.780 436 I N -7.370 113.136 120.570 -0.108 0.000 4.240 436 I HA 0.234 4.540 4.170 0.227 0.000 0.331 436 I C 1.515 177.659 176.117 0.045 0.000 1.381 436 I CA -0.192 61.097 61.300 -0.017 0.000 1.136 436 I CB -0.576 37.439 38.000 0.025 0.000 1.137 436 I HN -0.170 nan 8.210 nan 0.000 0.411 437 H N 2.238 121.346 119.070 0.063 0.000 2.390 437 H HA -0.159 4.533 4.556 0.226 0.000 0.298 437 H C 2.476 177.823 175.328 0.032 0.000 1.106 437 H CA 2.004 58.083 56.048 0.052 0.000 1.297 437 H CB 0.189 29.984 29.762 0.054 0.000 1.375 437 H HN 0.592 nan 8.280 nan 0.000 0.509 438 S N 0.299 116.086 115.700 0.144 0.000 2.515 438 S HA -0.103 4.502 4.470 0.227 0.000 0.231 438 S C 1.587 176.226 174.600 0.065 0.000 0.987 438 S CA 0.683 58.932 58.200 0.082 0.000 0.936 438 S CB 0.119 63.349 63.200 0.051 0.000 0.766 438 S HN 0.501 nan 8.310 nan 0.000 0.528 439 Q N 0.117 119.961 119.800 0.073 0.000 2.356 439 Q HA 0.368 4.844 4.340 0.227 0.000 0.205 439 Q C 1.682 177.751 176.000 0.114 0.000 0.901 439 Q CA -0.072 55.779 55.803 0.081 0.000 0.938 439 Q CB -0.149 28.627 28.738 0.064 0.000 1.081 439 Q HN 0.482 nan 8.270 nan 0.000 0.517 440 L N 1.013 122.293 121.223 0.095 0.000 2.042 440 L HA -0.251 4.225 4.340 0.227 0.000 0.210 440 L C 1.533 178.444 176.870 0.068 0.000 1.076 440 L CA 1.153 56.037 54.840 0.073 0.000 0.749 440 L CB -0.300 41.793 42.059 0.056 0.000 0.893 440 L HN 0.244 nan 8.230 nan 0.000 0.432 441 D N -1.321 119.122 120.400 0.072 0.000 2.097 441 D HA -0.237 4.539 4.640 0.227 0.000 0.195 441 D C 1.966 178.317 176.300 0.085 0.000 0.989 441 D CA 1.539 55.577 54.000 0.062 0.000 0.827 441 D CB -0.291 40.543 40.800 0.058 0.000 0.966 441 D HN 0.419 nan 8.370 nan 0.000 0.456 442 H N 0.547 119.634 119.070 0.029 0.000 2.321 442 H HA 0.022 4.714 4.556 0.227 0.000 0.300 442 H C 2.196 177.553 175.328 0.048 0.000 1.087 442 H CA 1.181 57.246 56.048 0.029 0.000 1.319 442 H CB -0.364 29.406 29.762 0.014 0.000 1.379 442 H HN 0.003 nan 8.280 nan 0.000 0.501 443 L N -0.366 120.938 121.223 0.135 0.000 2.187 443 L HA -0.146 4.330 4.340 0.227 0.000 0.213 443 L C 1.381 178.361 176.870 0.184 0.000 1.100 443 L CA 0.791 55.699 54.840 0.113 0.000 0.765 443 L CB -0.067 42.065 42.059 0.122 0.000 0.904 443 L HN 0.281 nan 8.230 nan 0.000 0.437 444 L N -1.079 120.223 121.223 0.131 0.000 2.818 444 L HA 0.153 4.629 4.340 0.227 0.000 0.243 444 L C 0.463 177.396 176.870 0.104 0.000 1.185 444 L CA -0.038 54.877 54.840 0.124 0.000 0.988 444 L CB 0.125 42.181 42.059 -0.005 0.000 1.292 444 L HN 0.041 nan 8.230 nan 0.000 0.519 445 D N 0.797 121.267 120.400 0.115 0.000 2.358 445 D HA 0.049 4.825 4.640 0.227 0.000 0.258 445 D C -1.630 174.778 176.300 0.180 0.000 1.223 445 D CA -1.412 52.624 54.000 0.059 0.000 0.886 445 D CB 1.843 42.609 40.800 -0.057 0.000 1.120 445 D HN -0.001 nan 8.370 nan 0.000 0.482 446 P HA -0.080 nan 4.420 nan 0.000 0.219 446 P C 1.235 178.622 177.300 0.144 0.000 1.146 446 P CA 0.684 63.850 63.100 0.110 0.000 0.808 446 P CB 0.305 32.004 31.700 -0.002 0.000 0.779 447 S N -0.452 115.288 115.700 0.067 0.000 2.447 447 S HA -0.102 4.504 4.470 0.227 0.000 0.233 447 S C 1.895 176.498 174.600 0.005 0.000 1.006 447 S CA 1.448 59.663 58.200 0.025 0.000 0.957 447 S CB -0.890 62.307 63.200 -0.005 0.000 0.773 447 S HN 0.337 nan 8.310 nan 0.000 0.507 448 S N 0.176 115.868 115.700 -0.014 0.000 2.561 448 S HA 0.138 4.744 4.470 0.227 0.000 0.225 448 S C 1.022 175.459 174.600 -0.273 0.000 0.977 448 S CA 0.220 58.316 58.200 -0.173 0.000 0.926 448 S CB -0.480 62.529 63.200 -0.317 0.000 0.769 448 S HN 0.464 nan 8.310 nan 0.000 0.533 449 F N 2.314 122.224 119.950 -0.065 0.000 2.695 449 F HA 0.225 4.888 4.527 0.226 0.000 0.303 449 F C 2.131 177.901 175.800 -0.050 0.000 1.091 449 F CA 0.334 58.302 58.000 -0.054 0.000 1.300 449 F CB 0.259 39.226 39.000 -0.055 0.000 1.071 449 F HN 0.335 nan 8.300 nan 0.000 0.578 450 T N -2.623 111.977 114.554 0.077 0.000 3.144 450 T HA 0.460 4.946 4.350 0.227 0.000 0.249 450 T C 1.559 176.257 174.700 -0.003 0.000 1.089 450 T CA 0.336 62.454 62.100 0.029 0.000 0.989 450 T CB -0.490 68.381 68.868 0.005 0.000 0.992 450 T HN 0.371 nan 8.240 nan 0.000 0.540 451 G N 2.928 111.720 108.800 -0.014 0.000 2.634 451 G HA2 -0.369 3.727 3.960 0.227 0.000 0.309 451 G HA3 -0.369 3.727 3.960 0.227 0.000 0.309 451 G C 0.552 175.435 174.900 -0.029 0.000 1.265 451 G CA 0.234 45.318 45.100 -0.027 0.000 0.998 451 G HN 0.569 nan 8.290 nan 0.000 0.551 452 R N 1.251 121.734 120.500 -0.028 0.000 2.480 452 R HA 0.470 4.946 4.340 0.227 0.000 0.277 452 R C 2.482 178.763 176.300 -0.032 0.000 1.008 452 R CA 0.711 56.794 56.100 -0.027 0.000 1.090 452 R CB -0.060 30.226 30.300 -0.024 0.000 1.234 452 R HN 0.592 nan 8.270 nan 0.000 0.549 453 A N 1.497 124.295 122.820 -0.037 0.000 1.883 453 A HA -0.247 4.209 4.320 0.227 0.000 0.217 453 A C 2.271 179.826 177.584 -0.048 0.000 1.186 453 A CA 2.268 54.274 52.037 -0.050 0.000 0.624 453 A CB -0.430 18.537 19.000 -0.055 0.000 0.822 453 A HN 0.431 nan 8.150 nan 0.000 0.444 454 S N -0.663 115.014 115.700 -0.039 0.000 2.383 454 S HA -0.210 4.396 4.470 0.227 0.000 0.227 454 S C 1.951 176.540 174.600 -0.019 0.000 1.026 454 S CA 1.291 59.471 58.200 -0.033 0.000 0.981 454 S CB -0.548 62.633 63.200 -0.031 0.000 0.818 454 S HN 0.675 nan 8.310 nan 0.000 0.472 455 Q N 0.978 120.769 119.800 -0.016 0.000 2.119 455 Q HA -0.111 4.365 4.340 0.227 0.000 0.201 455 Q C 2.517 178.517 176.000 0.001 0.000 0.972 455 Q CA 1.464 57.263 55.803 -0.006 0.000 0.847 455 Q CB -0.269 28.465 28.738 -0.008 0.000 0.903 455 Q HN 0.725 nan 8.270 nan 0.000 0.433 456 Q N -0.147 119.647 119.800 -0.011 0.000 2.084 456 Q HA -0.140 4.336 4.340 0.227 0.000 0.202 456 Q C 2.252 178.267 176.000 0.026 0.000 0.978 456 Q CA 1.495 57.292 55.803 -0.008 0.000 0.844 456 Q CB -0.075 28.633 28.738 -0.050 0.000 0.898 456 Q HN 0.189 nan 8.270 nan 0.000 0.426 457 V N 1.157 121.077 119.914 0.010 0.000 2.287 457 V HA -0.303 3.952 4.120 0.227 0.000 0.248 457 V C 2.420 178.553 176.094 0.066 0.000 1.053 457 V CA 1.986 64.318 62.300 0.053 0.000 1.027 457 V CB -0.739 31.087 31.823 0.004 0.000 0.646 457 V HN 0.432 nan 8.190 nan 0.000 0.447 458 Q N 0.453 120.271 119.800 0.029 0.000 2.061 458 Q HA -0.254 4.222 4.340 0.227 0.000 0.204 458 Q C 2.458 178.467 176.000 0.014 0.000 0.984 458 Q CA 2.159 57.974 55.803 0.020 0.000 0.846 458 Q CB -0.273 28.477 28.738 0.021 0.000 0.902 458 Q HN 0.607 nan 8.270 nan 0.000 0.421 459 R N -0.833 119.689 120.500 0.036 0.000 2.075 459 R HA -0.136 4.340 4.340 0.227 0.000 0.232 459 R C 2.364 178.694 176.300 0.050 0.000 1.126 459 R CA 1.278 57.400 56.100 0.037 0.000 0.963 459 R CB -0.495 29.831 30.300 0.043 0.000 0.858 459 R HN 0.263 nan 8.270 nan 0.000 0.435 460 F N 1.611 121.510 119.950 -0.086 0.000 2.043 460 F HA -0.230 4.432 4.527 0.225 0.000 0.297 460 F C 1.827 177.519 175.800 -0.179 0.000 1.121 460 F CA 1.680 59.616 58.000 -0.106 0.000 1.199 460 F CB -0.587 38.352 39.000 -0.100 0.000 0.968 460 F HN -0.014 nan 8.300 nan 0.000 0.478 461 L N -0.013 120.960 121.223 -0.416 0.000 2.046 461 L HA -0.216 4.260 4.340 0.227 0.000 0.208 461 L C 2.601 178.976 176.870 -0.825 0.000 1.077 461 L CA 1.975 56.304 54.840 -0.851 0.000 0.747 461 L CB -0.943 40.658 42.059 -0.763 0.000 0.896 461 L HN 0.299 nan 8.230 nan 0.000 0.432 462 E N 0.527 120.515 120.200 -0.353 0.000 2.031 462 E HA -0.241 4.245 4.350 0.227 0.000 0.193 462 E C 1.934 178.485 176.600 -0.081 0.000 0.994 462 E CA 1.557 57.906 56.400 -0.084 0.000 0.800 462 E CB 0.097 29.805 29.700 0.012 0.000 0.752 462 E HN 0.536 nan 8.360 nan 0.000 0.447 463 E N -0.567 119.570 120.200 -0.105 0.000 2.190 463 E HA -0.066 4.420 4.350 0.227 0.000 0.191 463 E C 1.779 178.322 176.600 -0.095 0.000 0.978 463 E CA 0.698 57.062 56.400 -0.060 0.000 0.839 463 E CB 0.299 29.989 29.700 -0.016 0.000 0.787 463 E HN 0.316 nan 8.360 nan 0.000 0.473 464 E N -0.346 119.724 120.200 -0.217 0.000 2.354 464 E HA 0.022 4.508 4.350 0.227 0.000 0.203 464 E C 1.986 178.387 176.600 -0.333 0.000 0.841 464 E CA 0.175 56.437 56.400 -0.230 0.000 1.046 464 E CB 0.731 30.331 29.700 -0.167 0.000 1.040 464 E HN -0.041 nan 8.360 nan 0.000 0.504 465 V N 0.882 120.446 119.914 -0.583 0.000 2.300 465 V HA -0.169 4.087 4.120 0.227 0.000 0.241 465 V C 1.967 177.958 176.094 -0.171 0.000 1.034 465 V CA 1.391 63.405 62.300 -0.477 0.000 1.021 465 V CB -0.570 30.819 31.823 -0.724 0.000 0.662 465 V HN 0.178 nan 8.190 nan 0.000 0.458 466 Y N 0.506 120.719 120.300 -0.144 0.000 2.165 466 Y HA -0.073 4.612 4.550 0.226 0.000 0.286 466 Y C 0.172 176.049 175.900 -0.037 0.000 1.155 466 Y CA 0.621 58.679 58.100 -0.070 0.000 1.164 466 Y CB -2.522 35.903 38.460 -0.058 0.000 0.978 466 Y HN 0.370 nan 8.280 nan 0.000 0.513 467 P HA -0.169 nan 4.420 nan 0.000 0.218 467 P C 2.032 179.371 177.300 0.064 0.000 1.148 467 P CA 1.350 64.487 63.100 0.062 0.000 0.822 467 P CB -0.074 31.642 31.700 0.026 0.000 0.784 468 L N -1.320 119.937 121.223 0.057 0.000 2.109 468 L HA -0.077 4.399 4.340 0.227 0.000 0.207 468 L C 2.037 179.018 176.870 0.185 0.000 1.086 468 L CA 1.218 56.114 54.840 0.092 0.000 0.760 468 L CB -0.385 41.699 42.059 0.042 0.000 0.910 468 L HN -0.062 nan 8.230 nan 0.000 0.437 469 L N -0.856 120.466 121.223 0.165 0.000 2.418 469 L HA -0.135 4.340 4.340 0.227 0.000 0.218 469 L C 2.331 179.337 176.870 0.226 0.000 1.125 469 L CA 0.389 55.364 54.840 0.225 0.000 0.835 469 L CB -0.288 41.866 42.059 0.158 0.000 0.953 469 L HN 0.167 nan 8.230 nan 0.000 0.454 470 K N 0.818 121.298 120.400 0.134 0.000 2.063 470 K HA -0.158 4.298 4.320 0.227 0.000 0.208 470 K C -0.339 176.273 176.600 0.019 0.000 1.048 470 K CA 1.502 57.827 56.287 0.062 0.000 0.928 470 K CB -0.687 31.834 32.500 0.034 0.000 0.713 470 K HN 0.209 nan 8.250 nan 0.000 0.442 471 P HA -0.095 nan 4.420 nan 0.000 0.222 471 P C -0.363 176.775 177.300 -0.271 0.000 1.147 471 P CA 1.041 64.019 63.100 -0.202 0.000 0.790 471 P CB 0.105 31.592 31.700 -0.355 0.000 0.780 472 Y N 0.000 120.301 120.300 0.002 0.000 2.660 472 Y HA 0.000 4.687 4.550 0.228 0.000 0.201 472 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 472 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 472 Y HN 0.000 nan 8.280 nan 0.000 0.758