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 2vk1_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGAFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTAIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIEKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 E N 0.792 121.004 120.200 0.021 0.000 2.256 3 E HA 0.676 5.028 4.350 0.003 0.000 0.267 3 E C -1.409 175.211 176.600 0.033 0.000 0.892 3 E CA -0.541 55.871 56.400 0.021 0.000 0.775 3 E CB 2.828 32.534 29.700 0.010 0.000 1.207 3 E HN 0.423 nan 8.360 nan 0.000 0.420 4 I N 1.087 121.682 120.570 0.042 0.000 2.722 4 I HA 0.232 4.404 4.170 0.003 0.000 0.295 4 I C -0.260 175.891 176.117 0.055 0.000 1.161 4 I CA -0.523 60.815 61.300 0.063 0.000 1.032 4 I CB 2.121 40.182 38.000 0.102 0.000 1.244 4 I HN 0.632 nan 8.210 nan 0.000 0.421 5 T N 3.537 118.126 114.554 0.058 0.000 2.903 5 T HA 0.051 4.403 4.350 0.003 0.000 0.314 5 T C 0.963 175.701 174.700 0.063 0.000 1.078 5 T CA -0.378 61.750 62.100 0.047 0.000 1.114 5 T CB 1.017 69.915 68.868 0.051 0.000 0.987 5 T HN 0.589 nan 8.240 nan 0.000 0.548 6 L N 2.686 123.922 121.223 0.021 0.000 2.083 6 L HA 0.162 4.504 4.340 0.003 0.000 0.209 6 L C 2.542 179.447 176.870 0.057 0.000 1.083 6 L CA 2.407 57.253 54.840 0.010 0.000 0.752 6 L CB -1.346 40.682 42.059 -0.050 0.000 0.899 6 L HN 0.976 nan 8.230 nan 0.000 0.433 7 G N -0.781 108.045 108.800 0.044 0.000 2.446 7 G HA2 -0.359 3.603 3.960 0.003 0.000 0.217 7 G HA3 -0.359 3.603 3.960 0.003 0.000 0.217 7 G C 1.732 176.694 174.900 0.105 0.000 1.168 7 G CA 0.957 46.085 45.100 0.047 0.000 0.771 7 G HN 0.434 nan 8.290 nan 0.000 0.551 8 K N -0.723 119.773 120.400 0.161 0.000 2.057 8 K HA -0.135 4.187 4.320 0.003 0.000 0.206 8 K C 2.154 178.839 176.600 0.140 0.000 1.050 8 K CA 1.063 57.468 56.287 0.196 0.000 0.935 8 K CB -0.369 32.214 32.500 0.139 0.000 0.715 8 K HN 0.358 nan 8.250 nan 0.000 0.439 9 Y N 1.511 121.810 120.300 -0.002 0.000 2.102 9 Y HA -0.330 4.221 4.550 0.003 0.000 0.280 9 Y C 1.973 177.819 175.900 -0.089 0.000 1.178 9 Y CA 1.873 59.953 58.100 -0.033 0.000 1.146 9 Y CB -0.406 38.031 38.460 -0.040 0.000 0.968 9 Y HN 0.153 nan 8.280 nan 0.000 0.504 10 L N -0.499 120.685 121.223 -0.065 0.000 2.012 10 L HA -0.232 4.110 4.340 0.003 0.000 0.210 10 L C 1.969 178.580 176.870 -0.430 0.000 1.073 10 L CA 2.024 56.669 54.840 -0.325 0.000 0.748 10 L CB -1.045 40.690 42.059 -0.539 0.000 0.891 10 L HN 0.229 nan 8.230 nan 0.000 0.431 11 F N -0.218 119.691 119.950 -0.069 0.000 2.259 11 F HA -0.052 4.477 4.527 0.003 0.000 0.298 11 F C 2.485 178.218 175.800 -0.111 0.000 1.088 11 F CA 0.817 58.764 58.000 -0.088 0.000 1.358 11 F CB -0.679 38.269 39.000 -0.086 0.000 1.040 11 F HN 0.116 nan 8.300 nan 0.000 0.505 12 E N 0.339 120.540 120.200 0.002 0.000 2.051 12 E HA -0.154 4.198 4.350 0.003 0.000 0.192 12 E C 2.400 178.907 176.600 -0.154 0.000 0.991 12 E CA 0.786 57.141 56.400 -0.075 0.000 0.799 12 E CB -0.252 29.384 29.700 -0.108 0.000 0.748 12 E HN 0.267 nan 8.360 nan 0.000 0.449 13 R N 0.630 120.961 120.500 -0.282 0.000 2.081 13 R HA -0.047 4.295 4.340 0.003 0.000 0.235 13 R C 2.637 178.854 176.300 -0.137 0.000 1.131 13 R CA 0.625 56.569 56.100 -0.260 0.000 0.960 13 R CB -1.043 29.048 30.300 -0.349 0.000 0.856 13 R HN 0.248 nan 8.270 nan 0.000 0.436 14 L N 0.771 121.934 121.223 -0.101 0.000 2.042 14 L HA -0.188 4.154 4.340 0.003 0.000 0.210 14 L C 2.700 179.558 176.870 -0.019 0.000 1.076 14 L CA 1.480 56.299 54.840 -0.036 0.000 0.749 14 L CB -0.448 41.622 42.059 0.019 0.000 0.893 14 L HN 0.194 nan 8.230 nan 0.000 0.432 15 K N 0.088 120.480 120.400 -0.013 0.000 2.032 15 K HA -0.252 4.070 4.320 0.003 0.000 0.209 15 K C 2.131 178.710 176.600 -0.035 0.000 1.048 15 K CA 1.641 57.919 56.287 -0.016 0.000 0.927 15 K CB -0.060 32.433 32.500 -0.012 0.000 0.712 15 K HN 0.335 nan 8.250 nan 0.000 0.441 16 Q N -0.037 119.729 119.800 -0.058 0.000 2.197 16 Q HA -0.135 4.207 4.340 0.003 0.000 0.207 16 Q C 1.660 177.617 176.000 -0.071 0.000 0.984 16 Q CA 1.672 57.437 55.803 -0.065 0.000 0.869 16 Q CB 0.035 28.723 28.738 -0.082 0.000 0.906 16 Q HN 0.372 nan 8.270 nan 0.000 0.426 17 V N -2.458 117.410 119.914 -0.077 0.000 3.342 17 V HA 0.250 4.372 4.120 0.003 0.000 0.322 17 V C 0.126 176.169 176.094 -0.085 0.000 1.370 17 V CA 0.173 62.407 62.300 -0.109 0.000 1.170 17 V CB -0.156 31.591 31.823 -0.127 0.000 1.101 17 V HN 0.379 nan 8.190 nan 0.000 0.442 18 N N -0.334 118.340 118.700 -0.044 0.000 2.818 18 N HA -0.157 4.585 4.740 0.003 0.000 0.250 18 N C -0.413 175.131 175.510 0.058 0.000 1.108 18 N CA 1.031 54.073 53.050 -0.013 0.000 0.745 18 N CB -1.555 36.906 38.487 -0.044 0.000 1.104 18 N HN 0.535 nan 8.380 nan 0.000 0.557 19 V N 1.252 121.207 119.914 0.069 0.000 2.318 19 V HA 0.320 4.442 4.120 0.003 0.000 0.271 19 V C 0.937 177.052 176.094 0.035 0.000 1.030 19 V CA -0.326 62.051 62.300 0.129 0.000 0.844 19 V CB 1.316 33.194 31.823 0.092 0.000 1.015 19 V HN 0.303 nan 8.190 nan 0.000 0.460 20 N N 1.932 120.652 118.700 0.033 0.000 2.210 20 N HA 0.108 4.850 4.740 0.003 0.000 0.203 20 N C 0.099 175.435 175.510 -0.291 0.000 1.175 20 N CA 0.002 53.005 53.050 -0.078 0.000 0.894 20 N CB 0.931 39.412 38.487 -0.010 0.000 1.041 20 N HN 0.574 nan 8.380 nan 0.000 0.506 21 T N 0.813 115.044 114.554 -0.539 0.000 2.824 21 T HA 0.496 4.848 4.350 0.003 0.000 0.282 21 T C -0.702 173.327 174.700 -1.119 0.000 0.993 21 T CA -0.503 60.978 62.100 -1.031 0.000 0.967 21 T CB 2.491 70.457 68.868 -1.503 0.000 0.960 21 T HN -0.316 nan 8.240 nan 0.000 0.441 22 V N 4.146 123.482 119.914 -0.964 0.000 2.448 22 V HA 0.569 4.691 4.120 0.003 0.000 0.295 22 V C -0.734 174.801 176.094 -0.932 0.000 1.025 22 V CA -0.879 61.055 62.300 -0.610 0.000 0.859 22 V CB 0.863 32.661 31.823 -0.043 0.000 0.988 22 V HN 0.753 nan 8.190 nan 0.000 0.431 23 F N 2.098 121.783 119.950 -0.441 0.000 2.411 23 F HA 0.939 5.468 4.527 0.003 0.000 0.324 23 F C 1.009 176.509 175.800 -0.499 0.000 1.086 23 F CA 0.594 58.267 58.000 -0.545 0.000 1.028 23 F CB 1.696 40.494 39.000 -0.338 0.000 1.284 23 F HN 0.839 nan 8.300 nan 0.000 0.501 24 G N 0.160 108.780 108.800 -0.299 0.000 2.316 24 G HA2 0.260 4.222 3.960 0.003 0.000 0.349 24 G HA3 0.260 4.222 3.960 0.003 0.000 0.349 24 G C -2.362 172.557 174.900 0.031 0.000 1.274 24 G CA -1.184 43.897 45.100 -0.033 0.000 1.018 24 G HN 0.545 nan 8.290 nan 0.000 0.486 25 L N 1.475 122.926 121.223 0.380 0.000 2.393 25 L HA 0.724 5.066 4.340 0.003 0.000 0.260 25 L C -1.989 175.160 176.870 0.465 0.000 1.002 25 L CA -1.582 53.536 54.840 0.463 0.000 0.818 25 L CB 2.606 44.798 42.059 0.222 0.000 1.369 25 L HN 0.558 nan 8.230 nan 0.000 0.412 26 P HA 0.456 nan 4.420 nan 0.000 0.274 26 P C -0.776 176.603 177.300 0.133 0.000 1.237 26 P CA -0.273 62.917 63.100 0.150 0.000 0.793 26 P CB 1.394 33.138 31.700 0.073 0.000 0.977 27 G N -0.996 107.865 108.800 0.102 0.000 2.677 27 G HA2 0.442 4.403 3.960 0.003 0.000 0.291 27 G HA3 0.442 4.403 3.960 0.003 0.000 0.291 27 G C 0.588 175.513 174.900 0.042 0.000 1.435 27 G CA -0.100 45.061 45.100 0.102 0.000 0.826 27 G HN 0.369 nan 8.290 nan 0.000 0.491 28 A N 0.010 122.808 122.820 -0.037 0.000 1.958 28 A HA -0.015 4.307 4.320 0.003 0.000 0.221 28 A C 1.828 179.349 177.584 -0.105 0.000 1.178 28 A CA 1.975 53.937 52.037 -0.126 0.000 0.642 28 A CB -0.595 18.278 19.000 -0.212 0.000 0.816 28 A HN 0.641 nan 8.150 nan 0.000 0.453 29 F N 0.455 120.481 119.950 0.127 0.000 2.699 29 F HA -0.012 4.517 4.527 0.003 0.000 0.298 29 F C 1.725 177.562 175.800 0.061 0.000 1.154 29 F CA 1.052 59.103 58.000 0.085 0.000 1.457 29 F CB -0.407 38.656 39.000 0.106 0.000 1.106 29 F HN 0.579 nan 8.300 nan 0.000 0.585 30 N N -0.853 117.961 118.700 0.189 0.000 2.159 30 N HA 0.042 4.784 4.740 0.003 0.000 0.217 30 N C 1.051 176.576 175.510 0.024 0.000 1.223 30 N CA 0.196 53.312 53.050 0.109 0.000 0.896 30 N CB -0.854 37.700 38.487 0.112 0.000 1.064 30 N HN 0.232 nan 8.380 nan 0.000 0.518 31 L N -0.275 120.955 121.223 0.011 0.000 2.046 31 L HA -0.057 4.285 4.340 0.003 0.000 0.208 31 L C 2.377 179.230 176.870 -0.028 0.000 1.077 31 L CA 1.484 56.301 54.840 -0.037 0.000 0.747 31 L CB -0.608 41.435 42.059 -0.026 0.000 0.896 31 L HN 0.285 nan 8.230 nan 0.000 0.432 32 S N 0.194 115.899 115.700 0.008 0.000 2.382 32 S HA -0.179 4.293 4.470 0.003 0.000 0.228 32 S C 1.929 176.549 174.600 0.033 0.000 1.027 32 S CA 1.135 59.346 58.200 0.019 0.000 0.991 32 S CB -0.190 63.027 63.200 0.029 0.000 0.823 32 S HN 0.286 nan 8.310 nan 0.000 0.469 33 L N 1.744 122.995 121.223 0.046 0.000 2.046 33 L HA 0.070 4.412 4.340 0.003 0.000 0.208 33 L C 2.072 179.005 176.870 0.105 0.000 1.077 33 L CA 1.708 56.613 54.840 0.108 0.000 0.747 33 L CB -0.639 41.482 42.059 0.102 0.000 0.896 33 L HN 0.379 nan 8.230 nan 0.000 0.432 34 L N -0.826 120.350 121.223 -0.079 0.000 2.131 34 L HA -0.208 4.134 4.340 0.003 0.000 0.210 34 L C 2.197 178.909 176.870 -0.263 0.000 1.092 34 L CA 1.092 55.736 54.840 -0.327 0.000 0.759 34 L CB -1.007 40.703 42.059 -0.581 0.000 0.903 34 L HN 0.276 nan 8.230 nan 0.000 0.435 35 D N 0.501 120.862 120.400 -0.064 0.000 2.158 35 D HA -0.176 4.466 4.640 0.003 0.000 0.197 35 D C 2.112 178.421 176.300 0.015 0.000 0.995 35 D CA 1.103 55.141 54.000 0.064 0.000 0.846 35 D CB -0.061 40.767 40.800 0.047 0.000 0.941 35 D HN 0.231 nan 8.370 nan 0.000 0.456 36 K N 0.398 120.775 120.400 -0.038 0.000 2.283 36 K HA -0.028 4.294 4.320 0.003 0.000 0.202 36 K C 2.286 178.716 176.600 -0.283 0.000 1.048 36 K CA 0.140 56.422 56.287 -0.008 0.000 0.948 36 K CB -0.168 32.474 32.500 0.237 0.000 0.742 36 K HN 0.332 nan 8.250 nan 0.000 0.458 37 I N 0.355 120.441 120.570 -0.806 0.000 2.208 37 I HA -0.295 3.877 4.170 0.003 0.000 0.245 37 I C 1.585 177.315 176.117 -0.645 0.000 1.097 37 I CA 1.469 62.117 61.300 -1.087 0.000 1.363 37 I CB -0.437 36.778 38.000 -1.308 0.000 1.051 37 I HN 0.058 nan 8.210 nan 0.000 0.413 38 Y N 0.728 120.902 120.300 -0.211 0.000 2.578 38 Y HA -0.049 4.503 4.550 0.003 0.000 0.297 38 Y C 1.993 177.850 175.900 -0.072 0.000 1.176 38 Y CA 0.374 58.408 58.100 -0.110 0.000 1.315 38 Y CB -0.633 37.775 38.460 -0.087 0.000 1.031 38 Y HN 0.260 nan 8.280 nan 0.000 0.524 39 E N -0.617 119.592 120.200 0.014 0.000 2.472 39 E HA 0.122 4.474 4.350 0.003 0.000 0.196 39 E C -0.373 176.234 176.600 0.012 0.000 1.033 39 E CA 0.107 56.524 56.400 0.029 0.000 0.886 39 E CB 0.600 30.323 29.700 0.039 0.000 0.944 39 E HN 0.022 nan 8.360 nan 0.000 0.492 40 V N 2.584 122.483 119.914 -0.026 0.000 2.334 40 V HA 0.104 4.226 4.120 0.003 0.000 0.281 40 V C 0.163 176.242 176.094 -0.025 0.000 1.016 40 V CA -0.805 61.486 62.300 -0.015 0.000 0.832 40 V CB 1.426 33.253 31.823 0.006 0.000 0.999 40 V HN 0.072 nan 8.190 nan 0.000 0.439 41 E N 3.054 123.253 120.200 -0.002 0.000 2.465 41 E HA 0.198 4.550 4.350 0.003 0.000 0.260 41 E C 1.261 177.857 176.600 -0.007 0.000 0.980 41 E CA 1.407 57.809 56.400 0.003 0.000 0.927 41 E CB 0.968 30.674 29.700 0.010 0.000 0.934 41 E HN 1.088 nan 8.360 nan 0.000 0.459 42 G N 3.757 112.553 108.800 -0.006 0.000 2.141 42 G HA2 -0.208 3.754 3.960 0.003 0.000 0.242 42 G HA3 -0.208 3.754 3.960 0.003 0.000 0.242 42 G C 0.133 175.002 174.900 -0.051 0.000 0.982 42 G CA 0.235 45.325 45.100 -0.015 0.000 0.662 42 G HN 0.340 nan 8.290 nan 0.000 0.527 43 M N 0.341 119.892 119.600 -0.082 0.000 2.311 43 M HA 0.569 5.051 4.480 0.003 0.000 0.325 43 M C 0.459 176.637 176.300 -0.203 0.000 1.061 43 M CA -0.704 54.500 55.300 -0.161 0.000 0.957 43 M CB 1.654 34.139 32.600 -0.192 0.000 1.646 43 M HN 0.534 nan 8.290 nan 0.000 0.434 44 R N 1.282 121.613 120.500 -0.283 0.000 2.837 44 R HA 0.632 4.974 4.340 0.003 0.000 0.271 44 R C -1.535 174.567 176.300 -0.330 0.000 0.993 44 R CA -0.873 55.076 56.100 -0.250 0.000 0.931 44 R CB 2.272 32.385 30.300 -0.311 0.000 1.206 44 R HN 0.805 nan 8.270 nan 0.000 0.474 45 W N 2.473 123.572 121.300 -0.336 0.000 2.376 45 W HA 0.411 5.073 4.660 0.003 0.000 0.312 45 W C -0.179 176.249 176.519 -0.152 0.000 1.060 45 W CA -0.420 56.740 57.345 -0.307 0.000 1.221 45 W CB 1.908 31.253 29.460 -0.191 0.000 1.281 45 W HN 0.940 nan 8.180 nan 0.000 0.456 46 A N 4.528 126.778 122.820 -0.951 0.000 1.902 46 A HA 0.088 4.410 4.320 0.003 0.000 0.217 46 A C 1.503 179.035 177.584 -0.088 0.000 1.181 46 A CA 1.678 53.325 52.037 -0.650 0.000 0.623 46 A CB -1.228 17.295 19.000 -0.794 0.000 0.818 46 A HN 1.595 nan 8.150 nan 0.000 0.443 47 G N -0.157 108.259 108.800 -0.641 0.000 2.417 47 G HA2 -0.225 3.737 3.960 0.003 0.000 0.291 47 G HA3 -0.225 3.737 3.960 0.003 0.000 0.291 47 G C -0.352 174.535 174.900 -0.021 0.000 1.094 47 G CA 0.208 45.225 45.100 -0.138 0.000 1.146 47 G HN 0.718 nan 8.290 nan 0.000 0.519 48 N N -0.373 118.258 118.700 -0.115 0.000 2.444 48 N HA 0.513 5.255 4.740 0.003 0.000 0.255 48 N C 1.535 177.059 175.510 0.022 0.000 1.255 48 N CA 0.343 53.390 53.050 -0.005 0.000 0.933 48 N CB 0.720 39.195 38.487 -0.019 0.000 1.143 48 N HN 0.544 nan 8.380 nan 0.000 0.453 49 A N 0.884 123.710 122.820 0.010 0.000 2.132 49 A HA 0.035 4.357 4.320 0.003 0.000 0.213 49 A C 0.218 177.806 177.584 0.006 0.000 1.154 49 A CA 0.895 52.927 52.037 -0.009 0.000 0.753 49 A CB -0.573 18.383 19.000 -0.074 0.000 0.826 49 A HN 0.861 nan 8.150 nan 0.000 0.469 50 N N -2.763 115.943 118.700 0.010 0.000 2.927 50 N HA 0.290 5.032 4.740 0.003 0.000 0.248 50 N C -0.449 175.055 175.510 -0.010 0.000 1.443 50 N CA -0.410 52.647 53.050 0.010 0.000 0.870 50 N CB 0.349 38.844 38.487 0.014 0.000 1.444 50 N HN -0.165 nan 8.380 nan 0.000 0.519 51 E N -0.348 119.840 120.200 -0.019 0.000 2.152 51 E HA 0.045 4.397 4.350 0.003 0.000 0.192 51 E C 1.358 177.886 176.600 -0.121 0.000 0.983 51 E CA 0.606 56.979 56.400 -0.044 0.000 0.818 51 E CB -0.106 29.579 29.700 -0.025 0.000 0.758 51 E HN 0.515 nan 8.360 nan 0.000 0.467 52 L N 1.166 122.302 121.223 -0.146 0.000 1.994 52 L HA -0.164 4.178 4.340 0.003 0.000 0.208 52 L C 1.370 177.981 176.870 -0.431 0.000 1.071 52 L CA 1.786 56.440 54.840 -0.310 0.000 0.745 52 L CB -0.607 41.299 42.059 -0.255 0.000 0.892 52 L HN 0.037 nan 8.230 nan 0.000 0.431 53 N N 0.431 119.025 118.700 -0.176 0.000 2.137 53 N HA -0.186 4.556 4.740 0.003 0.000 0.190 53 N C 1.843 177.328 175.510 -0.042 0.000 1.017 53 N CA 1.670 54.715 53.050 -0.007 0.000 0.859 53 N CB -0.682 37.838 38.487 0.055 0.000 1.002 53 N HN 0.562 nan 8.380 nan 0.000 0.428 54 A N 0.750 123.522 122.820 -0.079 0.000 1.902 54 A HA 0.017 4.339 4.320 0.003 0.000 0.217 54 A C 2.355 179.835 177.584 -0.173 0.000 1.181 54 A CA 1.984 53.972 52.037 -0.082 0.000 0.623 54 A CB -0.862 18.114 19.000 -0.039 0.000 0.818 54 A HN 0.332 nan 8.150 nan 0.000 0.443 55 A N -1.304 121.404 122.820 -0.185 0.000 1.898 55 A HA -0.023 4.298 4.320 0.003 0.000 0.216 55 A C 2.074 179.639 177.584 -0.033 0.000 1.181 55 A CA 1.511 53.443 52.037 -0.174 0.000 0.620 55 A CB -0.789 18.073 19.000 -0.231 0.000 0.819 55 A HN 0.525 nan 8.150 nan 0.000 0.442 56 Y N 0.075 120.365 120.300 -0.018 0.000 2.165 56 Y HA -0.151 4.401 4.550 0.003 0.000 0.286 56 Y C 2.974 178.762 175.900 -0.187 0.000 1.155 56 Y CA 0.387 58.504 58.100 0.029 0.000 1.164 56 Y CB -1.222 37.244 38.460 0.010 0.000 0.978 56 Y HN 0.336 nan 8.280 nan 0.000 0.513 57 A N 0.037 122.762 122.820 -0.158 0.000 1.877 57 A HA -0.117 4.205 4.320 0.003 0.000 0.216 57 A C 2.534 179.613 177.584 -0.842 0.000 1.186 57 A CA 2.057 53.794 52.037 -0.499 0.000 0.620 57 A CB -1.238 17.392 19.000 -0.618 0.000 0.822 57 A HN 0.383 nan 8.150 nan 0.000 0.443 58 A N -0.338 121.970 122.820 -0.855 0.000 1.972 58 A HA -0.218 4.104 4.320 0.003 0.000 0.219 58 A C 1.950 179.472 177.584 -0.103 0.000 1.169 58 A CA 1.948 53.675 52.037 -0.516 0.000 0.635 58 A CB -0.558 18.325 19.000 -0.196 0.000 0.810 58 A HN 0.601 nan 8.150 nan 0.000 0.446 59 D N -0.263 120.128 120.400 -0.014 0.000 2.084 59 D HA -0.100 4.542 4.640 0.003 0.000 0.194 59 D C 2.141 178.518 176.300 0.129 0.000 0.990 59 D CA 1.703 55.790 54.000 0.146 0.000 0.826 59 D CB -0.524 40.495 40.800 0.367 0.000 0.971 59 D HN 0.307 nan 8.370 nan 0.000 0.453 60 G N -0.562 108.266 108.800 0.046 0.000 2.440 60 G HA2 -0.331 3.631 3.960 0.003 0.000 0.218 60 G HA3 -0.331 3.631 3.960 0.003 0.000 0.218 60 G C 1.686 176.599 174.900 0.022 0.000 1.154 60 G CA 1.064 46.165 45.100 0.002 0.000 0.767 60 G HN 0.392 nan 8.290 nan 0.000 0.552 61 Y N 1.940 122.193 120.300 -0.077 0.000 2.128 61 Y HA -0.066 4.486 4.550 0.003 0.000 0.284 61 Y C 2.990 178.900 175.900 0.017 0.000 1.154 61 Y CA 1.746 59.862 58.100 0.027 0.000 1.149 61 Y CB -0.395 38.170 38.460 0.175 0.000 0.976 61 Y HN 0.258 nan 8.280 nan 0.000 0.505 62 A N 0.480 123.420 122.820 0.200 0.000 1.908 62 A HA -0.229 4.093 4.320 0.003 0.000 0.218 62 A C 2.269 179.856 177.584 0.004 0.000 1.181 62 A CA 1.935 54.048 52.037 0.125 0.000 0.627 62 A CB -0.681 18.406 19.000 0.145 0.000 0.818 62 A HN 0.556 nan 8.150 nan 0.000 0.445 63 R N -0.724 119.767 120.500 -0.016 0.000 2.105 63 R HA -0.100 4.242 4.340 0.003 0.000 0.239 63 R C 1.818 177.914 176.300 -0.340 0.000 1.135 63 R CA 1.544 57.599 56.100 -0.074 0.000 0.967 63 R CB -0.290 30.019 30.300 0.015 0.000 0.861 63 R HN 0.484 nan 8.270 nan 0.000 0.442 64 I N 0.044 120.378 120.570 -0.393 0.000 2.429 64 I HA -0.083 4.088 4.170 0.003 0.000 0.247 64 I C 1.985 177.895 176.117 -0.345 0.000 1.099 64 I CA 1.126 62.127 61.300 -0.497 0.000 1.422 64 I CB -0.539 37.212 38.000 -0.416 0.000 1.112 64 I HN -0.024 nan 8.210 nan 0.000 0.430 65 K N 0.297 120.477 120.400 -0.367 0.000 2.211 65 K HA 0.132 4.454 4.320 0.003 0.000 0.201 65 K C 1.343 177.876 176.600 -0.112 0.000 1.052 65 K CA 1.232 57.323 56.287 -0.327 0.000 0.973 65 K CB 0.299 32.397 32.500 -0.670 0.000 0.766 65 K HN 0.375 nan 8.250 nan 0.000 0.466 66 G N -0.569 108.219 108.800 -0.020 0.000 3.033 66 G HA2 -0.123 3.839 3.960 0.003 0.000 0.196 66 G HA3 -0.123 3.839 3.960 0.003 0.000 0.196 66 G C 0.011 175.067 174.900 0.260 0.000 1.078 66 G CA 0.072 45.272 45.100 0.168 0.000 0.805 66 G HN 0.334 nan 8.290 nan 0.000 0.472 67 M N -0.688 119.037 119.600 0.208 0.000 2.949 67 M HA 0.771 5.253 4.480 0.003 0.000 0.270 67 M C -0.690 175.781 176.300 0.286 0.000 1.221 67 M CA -0.115 55.327 55.300 0.236 0.000 0.818 67 M CB 1.769 34.534 32.600 0.276 0.000 1.635 67 M HN 1.153 nan 8.290 nan 0.000 0.492 68 S N -0.087 115.765 115.700 0.254 0.000 2.671 68 S HA 0.856 5.328 4.470 0.003 0.000 0.277 68 S C -1.598 173.099 174.600 0.162 0.000 1.165 68 S CA -0.743 57.622 58.200 0.276 0.000 0.822 68 S CB 1.845 65.233 63.200 0.314 0.000 1.150 68 S HN 1.286 nan 8.310 nan 0.000 0.479 69 C N 1.716 121.094 119.300 0.130 0.000 2.535 69 C HA 0.805 5.267 4.460 0.003 0.000 0.319 69 C C -0.781 174.306 174.990 0.161 0.000 1.171 69 C CA -0.581 58.509 59.018 0.120 0.000 1.394 69 C CB -0.163 27.628 27.740 0.086 0.000 1.990 69 C HN 0.969 nan 8.230 nan 0.000 0.466 70 I N 6.904 127.569 120.570 0.159 0.000 2.465 70 I HA 0.649 4.820 4.170 0.003 0.000 0.291 70 I C -1.097 175.167 176.117 0.245 0.000 1.014 70 I CA -0.816 60.582 61.300 0.164 0.000 1.093 70 I CB 1.273 39.292 38.000 0.032 0.000 1.267 70 I HN 0.660 nan 8.210 nan 0.000 0.431 71 I N 7.059 127.811 120.570 0.304 0.000 2.378 71 I HA 0.408 4.580 4.170 0.003 0.000 0.291 71 I C 0.114 176.444 176.117 0.355 0.000 0.992 71 I CA -0.298 61.210 61.300 0.346 0.000 1.154 71 I CB 1.921 40.165 38.000 0.407 0.000 1.315 71 I HN 0.620 nan 8.210 nan 0.000 0.448 72 T N 0.649 115.383 114.554 0.301 0.000 2.858 72 T HA 0.477 4.829 4.350 0.003 0.000 0.285 72 T C -0.349 174.474 174.700 0.205 0.000 1.052 72 T CA -0.713 61.545 62.100 0.264 0.000 1.009 72 T CB 2.115 71.167 68.868 0.306 0.000 1.241 72 T HN 0.425 nan 8.240 nan 0.000 0.542 73 T N 0.339 115.003 114.554 0.184 0.000 2.895 73 T HA 0.531 4.883 4.350 0.003 0.000 0.283 73 T C -0.676 174.159 174.700 0.225 0.000 1.014 73 T CA -0.752 61.493 62.100 0.243 0.000 1.037 73 T CB 0.224 69.235 68.868 0.238 0.000 1.006 73 T HN 0.536 nan 8.240 nan 0.000 0.468 74 F N 3.699 123.764 119.950 0.192 0.000 2.604 74 F HA 0.285 4.814 4.527 0.003 0.000 0.390 74 F C 1.485 177.285 175.800 0.001 0.000 1.053 74 F CA 2.005 60.078 58.000 0.123 0.000 1.256 74 F CB -0.207 38.825 39.000 0.055 0.000 0.996 74 F HN 0.930 nan 8.300 nan 0.000 0.564 75 G N 3.801 112.054 108.800 -0.912 0.000 5.206 75 G HA2 -0.403 3.559 3.960 0.003 0.000 0.328 75 G HA3 -0.403 3.559 3.960 0.003 0.000 0.328 75 G C 1.028 175.516 174.900 -0.687 0.000 1.382 75 G CA 1.292 45.622 45.100 -1.284 0.000 0.994 75 G HN 1.586 nan 8.290 nan 0.000 0.800 76 V N -0.138 119.517 119.914 -0.432 0.000 2.548 76 V HA 0.368 4.490 4.120 0.003 0.000 0.249 76 V C 2.673 178.642 176.094 -0.209 0.000 1.055 76 V CA 2.507 64.611 62.300 -0.326 0.000 1.065 76 V CB -1.187 30.397 31.823 -0.398 0.000 0.681 76 V HN 1.459 nan 8.190 nan 0.000 0.462 77 G N 1.494 110.201 108.800 -0.155 0.000 2.417 77 G HA2 -0.158 3.804 3.960 0.003 0.000 0.212 77 G HA3 -0.158 3.804 3.960 0.003 0.000 0.212 77 G C 1.488 176.393 174.900 0.009 0.000 1.187 77 G CA 0.807 45.888 45.100 -0.032 0.000 0.804 77 G HN 0.741 nan 8.290 nan 0.000 0.534 78 E N 0.488 120.702 120.200 0.023 0.000 2.077 78 E HA -0.084 4.267 4.350 0.003 0.000 0.193 78 E C 2.394 179.041 176.600 0.078 0.000 0.989 78 E CA 0.789 57.293 56.400 0.173 0.000 0.800 78 E CB -0.520 29.258 29.700 0.129 0.000 0.746 78 E HN 0.405 nan 8.360 nan 0.000 0.452 79 L N 1.237 122.400 121.223 -0.101 0.000 2.141 79 L HA -0.106 4.236 4.340 0.003 0.000 0.209 79 L C 2.578 179.421 176.870 -0.046 0.000 1.094 79 L CA 1.079 55.865 54.840 -0.089 0.000 0.763 79 L CB -0.328 41.614 42.059 -0.196 0.000 0.908 79 L HN 0.176 nan 8.230 nan 0.000 0.437 80 S N 0.074 115.739 115.700 -0.059 0.000 2.399 80 S HA -0.144 4.328 4.470 0.003 0.000 0.231 80 S C 2.014 176.575 174.600 -0.065 0.000 1.022 80 S CA 1.214 59.385 58.200 -0.049 0.000 0.983 80 S CB -0.145 63.026 63.200 -0.048 0.000 0.803 80 S HN 0.514 nan 8.310 nan 0.000 0.480 81 A N 0.867 123.648 122.820 -0.064 0.000 2.169 81 A HA 0.257 4.578 4.320 0.003 0.000 0.212 81 A C 1.879 179.405 177.584 -0.097 0.000 1.153 81 A CA 0.276 52.231 52.037 -0.136 0.000 0.756 81 A CB -0.412 18.441 19.000 -0.246 0.000 0.813 81 A HN 0.428 nan 8.150 nan 0.000 0.471 82 L N -0.243 120.971 121.223 -0.014 0.000 2.079 82 L HA -0.218 4.124 4.340 0.003 0.000 0.210 82 L C 2.432 179.324 176.870 0.037 0.000 1.081 82 L CA 1.801 56.658 54.840 0.028 0.000 0.752 82 L CB -0.630 41.462 42.059 0.055 0.000 0.896 82 L HN 0.503 nan 8.230 nan 0.000 0.433 83 N N 0.503 119.248 118.700 0.075 0.000 2.244 83 N HA -0.121 4.620 4.740 0.003 0.000 0.183 83 N C 1.779 177.417 175.510 0.213 0.000 1.016 83 N CA 1.345 54.531 53.050 0.226 0.000 0.866 83 N CB -0.101 38.552 38.487 0.276 0.000 0.980 83 N HN 0.226 nan 8.380 nan 0.000 0.430 84 G N 0.777 109.584 108.800 0.011 0.000 2.414 84 G HA2 -0.138 3.824 3.960 0.003 0.000 0.215 84 G HA3 -0.138 3.824 3.960 0.003 0.000 0.215 84 G C 1.389 176.289 174.900 -0.001 0.000 1.188 84 G CA 0.671 45.796 45.100 0.041 0.000 0.783 84 G HN 0.240 nan 8.290 nan 0.000 0.537 85 I N 2.152 122.688 120.570 -0.057 0.000 2.163 85 I HA -0.180 3.992 4.170 0.003 0.000 0.243 85 I C 3.286 179.326 176.117 -0.128 0.000 1.085 85 I CA 1.263 62.534 61.300 -0.048 0.000 1.347 85 I CB -1.444 36.565 38.000 0.015 0.000 1.044 85 I HN 0.263 nan 8.210 nan 0.000 0.408 86 A N 1.035 123.716 122.820 -0.231 0.000 1.908 86 A HA -0.133 4.189 4.320 0.003 0.000 0.218 86 A C 2.536 179.515 177.584 -1.008 0.000 1.181 86 A CA 2.020 53.737 52.037 -0.533 0.000 0.627 86 A CB -1.393 17.286 19.000 -0.534 0.000 0.818 86 A HN 0.442 nan 8.150 nan 0.000 0.445 87 G N -0.898 107.187 108.800 -1.190 0.000 2.422 87 G HA2 -0.137 3.825 3.960 0.003 0.000 0.218 87 G HA3 -0.137 3.825 3.960 0.003 0.000 0.218 87 G C 1.790 176.427 174.900 -0.439 0.000 1.146 87 G CA 1.301 45.694 45.100 -1.179 0.000 0.769 87 G HN 0.497 nan 8.290 nan 0.000 0.547 88 S N -0.511 115.051 115.700 -0.231 0.000 2.382 88 S HA -0.111 4.361 4.470 0.003 0.000 0.228 88 S C 1.913 176.454 174.600 -0.098 0.000 1.027 88 S CA 1.058 59.205 58.200 -0.088 0.000 0.991 88 S CB -0.382 62.814 63.200 -0.007 0.000 0.823 88 S HN 0.542 nan 8.310 nan 0.000 0.469 89 Y N 2.269 122.428 120.300 -0.234 0.000 2.133 89 Y HA -0.092 4.460 4.550 0.003 0.000 0.287 89 Y C 2.469 178.250 175.900 -0.199 0.000 1.134 89 Y CA 1.135 59.108 58.100 -0.210 0.000 1.133 89 Y CB -0.708 37.623 38.460 -0.216 0.000 0.987 89 Y HN 0.217 nan 8.280 nan 0.000 0.502 90 A N 0.149 122.928 122.820 -0.068 0.000 1.940 90 A HA -0.193 4.129 4.320 0.003 0.000 0.219 90 A C 1.864 179.506 177.584 0.096 0.000 1.176 90 A CA 2.054 54.100 52.037 0.016 0.000 0.631 90 A CB -0.506 18.498 19.000 0.007 0.000 0.814 90 A HN 0.637 nan 8.150 nan 0.000 0.446 91 E N -1.168 119.056 120.200 0.040 0.000 2.476 91 E HA 0.077 4.429 4.350 0.003 0.000 0.196 91 E C -0.895 175.807 176.600 0.170 0.000 1.029 91 E CA -0.209 56.250 56.400 0.098 0.000 0.896 91 E CB -0.116 29.590 29.700 0.011 0.000 1.012 91 E HN 0.751 nan 8.360 nan 0.000 0.475 92 H N -0.272 118.721 119.070 -0.127 0.000 2.765 92 H HA -0.113 4.444 4.556 0.003 0.000 0.332 92 H C -0.740 174.497 175.328 -0.152 0.000 1.180 92 H CA 0.003 55.962 56.048 -0.149 0.000 1.142 92 H CB -1.750 27.958 29.762 -0.090 0.000 1.576 92 H HN -0.065 nan 8.280 nan 0.000 0.420 93 V N 0.302 120.202 119.914 -0.024 0.000 2.417 93 V HA 0.377 4.499 4.120 0.003 0.000 0.291 93 V C 1.120 177.217 176.094 0.004 0.000 1.024 93 V CA -0.129 62.170 62.300 -0.001 0.000 0.861 93 V CB 2.018 33.869 31.823 0.046 0.000 0.985 93 V HN 0.580 nan 8.190 nan 0.000 0.436 94 G N 3.948 112.761 108.800 0.020 0.000 2.621 94 G HA2 0.448 4.409 3.960 0.003 0.000 0.306 94 G HA3 0.448 4.409 3.960 0.003 0.000 0.306 94 G C -0.455 174.506 174.900 0.102 0.000 0.893 94 G CA -0.053 45.082 45.100 0.058 0.000 1.486 94 G HN 0.532 nan 8.290 nan 0.000 0.477 95 V N 4.110 124.080 119.914 0.093 0.000 2.384 95 V HA 0.282 4.404 4.120 0.003 0.000 0.287 95 V C -0.121 176.046 176.094 0.122 0.000 1.020 95 V CA -0.965 61.399 62.300 0.106 0.000 0.850 95 V CB 1.592 33.462 31.823 0.078 0.000 0.987 95 V HN 0.583 nan 8.190 nan 0.000 0.436 96 L N 5.316 126.614 121.223 0.124 0.000 2.283 96 L HA 0.404 4.746 4.340 0.003 0.000 0.287 96 L C -0.004 176.959 176.870 0.154 0.000 1.073 96 L CA 0.315 55.228 54.840 0.121 0.000 0.822 96 L CB 0.241 42.352 42.059 0.086 0.000 1.186 96 L HN 0.744 nan 8.230 nan 0.000 0.436 97 H N 4.953 124.039 119.070 0.026 0.000 2.641 97 H HA 0.453 5.010 4.556 0.003 0.000 0.295 97 H C -1.192 174.057 175.328 -0.132 0.000 1.070 97 H CA -0.957 55.084 56.048 -0.012 0.000 1.257 97 H CB 0.925 30.708 29.762 0.036 0.000 1.393 97 H HN 0.488 nan 8.280 nan 0.000 0.464 98 V N 6.658 126.587 119.914 0.025 0.000 2.407 98 V HA 0.152 4.274 4.120 0.003 0.000 0.278 98 V C -0.086 175.891 176.094 -0.195 0.000 1.037 98 V CA -0.655 61.555 62.300 -0.149 0.000 0.900 98 V CB 1.405 33.201 31.823 -0.044 0.000 0.983 98 V HN 0.483 nan 8.190 nan 0.000 0.459 99 V N 3.722 123.413 119.914 -0.371 0.000 2.409 99 V HA 0.592 4.713 4.120 0.003 0.000 0.291 99 V C 0.762 176.826 176.094 -0.050 0.000 1.020 99 V CA -0.530 61.636 62.300 -0.222 0.000 0.848 99 V CB 1.730 33.336 31.823 -0.361 0.000 0.990 99 V HN 0.965 nan 8.190 nan 0.000 0.430 100 G N 3.758 112.604 108.800 0.077 0.000 2.358 100 G HA2 0.508 4.470 3.960 0.003 0.000 0.273 100 G HA3 0.508 4.470 3.960 0.003 0.000 0.273 100 G C -0.244 174.754 174.900 0.164 0.000 1.215 100 G CA 0.017 45.193 45.100 0.127 0.000 0.910 100 G HN 0.971 nan 8.290 nan 0.000 0.467 101 V N 0.887 120.813 119.914 0.019 0.000 3.046 101 V HA 0.827 4.949 4.120 0.003 0.000 0.316 101 V C -2.620 173.165 176.094 -0.516 0.000 1.104 101 V CA -2.952 59.222 62.300 -0.210 0.000 1.006 101 V CB 2.223 34.022 31.823 -0.040 0.000 1.058 101 V HN 0.480 nan 8.190 nan 0.000 0.440 102 P HA 0.185 nan 4.420 nan 0.000 0.269 102 P C -0.002 177.059 177.300 -0.398 0.000 1.215 102 P CA 0.190 62.821 63.100 -0.782 0.000 0.780 102 P CB 0.303 31.475 31.700 -0.880 0.000 0.898 103 S N 2.135 117.713 115.700 -0.203 0.000 2.566 103 S HA 0.002 4.474 4.470 0.003 0.000 0.280 103 S C 1.493 175.960 174.600 -0.222 0.000 1.343 103 S CA -0.315 57.796 58.200 -0.148 0.000 1.036 103 S CB -0.189 62.971 63.200 -0.066 0.000 0.866 103 S HN 0.216 nan 8.310 nan 0.000 0.526 104 I N 2.350 122.819 120.570 -0.167 0.000 2.194 104 I HA -0.181 3.991 4.170 0.003 0.000 0.246 104 I C 2.833 178.847 176.117 -0.172 0.000 1.093 104 I CA 2.074 63.273 61.300 -0.169 0.000 1.355 104 I CB -2.244 35.690 38.000 -0.109 0.000 1.046 104 I HN 0.974 nan 8.210 nan 0.000 0.413 105 S N 1.107 116.730 115.700 -0.129 0.000 2.406 105 S HA -0.005 4.467 4.470 0.003 0.000 0.228 105 S C 2.209 176.731 174.600 -0.130 0.000 1.020 105 S CA 0.773 58.911 58.200 -0.104 0.000 0.965 105 S CB -0.425 62.737 63.200 -0.064 0.000 0.798 105 S HN 0.383 nan 8.310 nan 0.000 0.488 106 A N 1.756 124.472 122.820 -0.173 0.000 1.930 106 A HA -0.044 4.278 4.320 0.003 0.000 0.217 106 A C 2.352 179.697 177.584 -0.399 0.000 1.175 106 A CA 1.262 53.179 52.037 -0.200 0.000 0.627 106 A CB -0.681 18.225 19.000 -0.157 0.000 0.815 106 A HN 0.646 nan 8.150 nan 0.000 0.443 107 Q N -0.553 118.866 119.800 -0.634 0.000 2.079 107 Q HA -0.062 4.280 4.340 0.003 0.000 0.200 107 Q C 2.413 178.196 176.000 -0.361 0.000 0.974 107 Q CA 1.231 56.477 55.803 -0.929 0.000 0.840 107 Q CB -0.372 27.883 28.738 -0.806 0.000 0.898 107 Q HN 0.664 nan 8.270 nan 0.000 0.430 108 A N 2.455 125.144 122.820 -0.219 0.000 1.933 108 A HA -0.182 4.140 4.320 0.003 0.000 0.218 108 A C 1.851 179.406 177.584 -0.048 0.000 1.175 108 A CA 1.527 53.504 52.037 -0.100 0.000 0.628 108 A CB -0.292 18.659 19.000 -0.081 0.000 0.814 108 A HN 0.315 nan 8.150 nan 0.000 0.444 109 K N -0.737 119.633 120.400 -0.051 0.000 2.410 109 K HA 0.175 4.497 4.320 0.003 0.000 0.200 109 K C -0.288 176.343 176.600 0.052 0.000 1.023 109 K CA 0.294 56.581 56.287 0.000 0.000 1.149 109 K CB 0.061 32.560 32.500 -0.002 0.000 0.859 109 K HN 0.495 nan 8.250 nan 0.000 0.514 110 Q N 1.287 121.143 119.800 0.094 0.000 2.468 110 Q HA -0.137 4.204 4.340 0.003 0.000 0.289 110 Q C -0.791 175.372 176.000 0.271 0.000 1.299 110 Q CA 0.248 56.216 55.803 0.275 0.000 0.838 110 Q CB -1.570 27.281 28.738 0.189 0.000 1.195 110 Q HN 0.481 nan 8.270 nan 0.000 0.456 111 L N 0.544 121.923 121.223 0.260 0.000 2.453 111 L HA 0.053 4.395 4.340 0.003 0.000 0.272 111 L C 1.070 178.096 176.870 0.260 0.000 1.182 111 L CA 0.026 54.995 54.840 0.215 0.000 0.858 111 L CB 0.209 42.364 42.059 0.161 0.000 1.120 111 L HN 0.320 nan 8.230 nan 0.000 0.474 112 L N 5.554 126.874 121.223 0.161 0.000 2.376 112 L HA 0.186 4.528 4.340 0.003 0.000 0.250 112 L C -0.046 176.924 176.870 0.168 0.000 1.335 112 L CA -0.058 54.860 54.840 0.130 0.000 1.214 112 L CB -0.333 41.779 42.059 0.088 0.000 1.395 112 L HN 0.499 nan 8.230 nan 0.000 0.424 113 L N 2.352 123.716 121.223 0.235 0.000 2.399 113 L HA 0.306 4.648 4.340 0.003 0.000 0.265 113 L C 0.466 177.526 176.870 0.316 0.000 1.089 113 L CA -1.097 53.934 54.840 0.318 0.000 0.802 113 L CB 0.736 43.050 42.059 0.424 0.000 1.180 113 L HN 0.456 nan 8.230 nan 0.000 0.454 114 H N 0.862 119.992 119.070 0.101 0.000 2.929 114 H HA -0.039 4.519 4.556 0.003 0.000 0.358 114 H C 0.011 175.432 175.328 0.155 0.000 1.111 114 H CA 0.044 56.087 56.048 -0.010 0.000 1.409 114 H CB 0.035 29.628 29.762 -0.282 0.000 1.373 114 H HN 0.696 nan 8.280 nan 0.000 0.610 115 H N -1.602 117.618 119.070 0.251 0.000 3.109 115 H HA -0.180 4.378 4.556 0.003 0.000 0.245 115 H C 0.311 175.876 175.328 0.394 0.000 1.187 115 H CA 1.107 57.300 56.048 0.241 0.000 1.136 115 H CB -2.541 27.378 29.762 0.263 0.000 1.243 115 H HN 0.979 nan 8.280 nan 0.000 0.328 116 T N -2.844 111.981 114.554 0.453 0.000 2.949 116 T HA 0.665 5.017 4.350 0.003 0.000 0.287 116 T C 1.481 176.336 174.700 0.258 0.000 1.034 116 T CA -0.886 61.462 62.100 0.413 0.000 1.018 116 T CB 1.653 70.618 68.868 0.163 0.000 1.135 116 T HN 0.094 nan 8.240 nan 0.000 0.532 117 L N 0.649 121.972 121.223 0.168 0.000 2.599 117 L HA 0.298 4.640 4.340 0.003 0.000 0.230 117 L C 2.025 178.922 176.870 0.046 0.000 1.141 117 L CA 0.533 55.437 54.840 0.105 0.000 0.877 117 L CB -0.813 41.271 42.059 0.043 0.000 1.009 117 L HN 1.212 nan 8.230 nan 0.000 0.447 118 G N 1.422 110.237 108.800 0.024 0.000 2.143 118 G HA2 -0.306 3.656 3.960 0.003 0.000 0.249 118 G HA3 -0.306 3.656 3.960 0.003 0.000 0.249 118 G C 0.426 175.317 174.900 -0.015 0.000 0.981 118 G CA 0.546 45.657 45.100 0.018 0.000 0.665 118 G HN 0.592 nan 8.290 nan 0.000 0.528 119 N N -0.147 118.518 118.700 -0.058 0.000 2.187 119 N HA 0.411 5.153 4.740 0.003 0.000 0.212 119 N C 1.555 177.009 175.510 -0.094 0.000 1.152 119 N CA 0.612 53.625 53.050 -0.061 0.000 0.872 119 N CB -0.001 38.451 38.487 -0.059 0.000 1.025 119 N HN 1.514 nan 8.380 nan 0.000 0.514 120 G N 0.317 109.015 108.800 -0.169 0.000 2.166 120 G HA2 -0.303 3.658 3.960 0.003 0.000 0.260 120 G HA3 -0.303 3.658 3.960 0.003 0.000 0.260 120 G C -0.576 174.164 174.900 -0.266 0.000 0.986 120 G CA 0.420 45.399 45.100 -0.202 0.000 0.683 120 G HN 0.603 nan 8.290 nan 0.000 0.527 121 D N -0.362 119.847 120.400 -0.318 0.000 2.411 121 D HA 0.492 5.134 4.640 0.003 0.000 0.225 121 D C 0.883 177.005 176.300 -0.296 0.000 1.156 121 D CA -0.864 53.007 54.000 -0.214 0.000 0.874 121 D CB -0.223 40.469 40.800 -0.179 0.000 1.034 121 D HN 0.105 nan 8.370 nan 0.000 0.502 122 F N 1.088 121.054 119.950 0.027 0.000 2.765 122 F HA 0.046 4.575 4.527 0.003 0.000 0.302 122 F C 2.411 178.306 175.800 0.159 0.000 1.111 122 F CA 0.234 58.312 58.000 0.130 0.000 1.359 122 F CB 0.286 39.272 39.000 -0.024 0.000 1.097 122 F HN 0.368 nan 8.300 nan 0.000 0.577 123 T N -4.182 110.456 114.554 0.139 0.000 3.044 123 T HA 0.004 4.356 4.350 0.003 0.000 0.250 123 T C 1.962 176.616 174.700 -0.078 0.000 1.081 123 T CA 0.750 62.900 62.100 0.083 0.000 1.040 123 T CB -0.409 68.475 68.868 0.026 0.000 0.962 123 T HN 0.119 nan 8.240 nan 0.000 0.506 124 V N 0.759 120.498 119.914 -0.293 0.000 2.343 124 V HA -0.041 4.081 4.120 0.003 0.000 0.247 124 V C 2.021 177.890 176.094 -0.374 0.000 1.051 124 V CA 1.764 63.801 62.300 -0.437 0.000 1.036 124 V CB -0.823 30.618 31.823 -0.638 0.000 0.654 124 V HN 0.508 nan 8.190 nan 0.000 0.451 125 F N 0.168 120.074 119.950 -0.073 0.000 2.163 125 F HA 0.007 4.535 4.527 0.003 0.000 0.297 125 F C 2.382 178.120 175.800 -0.104 0.000 1.094 125 F CA 1.557 59.488 58.000 -0.115 0.000 1.290 125 F CB -1.537 37.315 39.000 -0.247 0.000 1.017 125 F HN 0.359 nan 8.300 nan 0.000 0.483 126 H N 0.654 119.685 119.070 -0.065 0.000 2.289 126 H HA -0.200 4.358 4.556 0.003 0.000 0.294 126 H C 2.502 177.621 175.328 -0.348 0.000 1.095 126 H CA 1.825 57.649 56.048 -0.374 0.000 1.256 126 H CB 0.041 29.746 29.762 -0.094 0.000 1.359 126 H HN 0.123 nan 8.280 nan 0.000 0.487 127 R N -0.210 120.133 120.500 -0.262 0.000 2.083 127 R HA -0.165 4.177 4.340 0.003 0.000 0.237 127 R C 2.755 178.944 176.300 -0.186 0.000 1.137 127 R CA 2.044 57.979 56.100 -0.276 0.000 0.951 127 R CB -0.121 30.054 30.300 -0.208 0.000 0.851 127 R HN 0.432 nan 8.270 nan 0.000 0.434 128 M N -0.563 118.967 119.600 -0.117 0.000 2.086 128 M HA -0.169 4.313 4.480 0.003 0.000 0.261 128 M C 2.304 178.550 176.300 -0.089 0.000 1.067 128 M CA 1.568 56.829 55.300 -0.066 0.000 1.116 128 M CB -0.166 32.446 32.600 0.020 0.000 1.348 128 M HN 0.048 nan 8.290 nan 0.000 0.407 129 S N 0.289 115.910 115.700 -0.132 0.000 2.423 129 S HA -0.032 4.440 4.470 0.003 0.000 0.231 129 S C 2.006 176.517 174.600 -0.149 0.000 1.014 129 S CA 1.044 59.162 58.200 -0.136 0.000 0.965 129 S CB -0.313 62.717 63.200 -0.284 0.000 0.785 129 S HN 0.538 nan 8.310 nan 0.000 0.495 130 A N 2.482 125.188 122.820 -0.190 0.000 2.024 130 A HA -0.152 4.170 4.320 0.003 0.000 0.220 130 A C 1.842 179.342 177.584 -0.139 0.000 1.164 130 A CA 1.346 53.300 52.037 -0.139 0.000 0.643 130 A CB -0.549 18.345 19.000 -0.177 0.000 0.806 130 A HN 0.503 nan 8.150 nan 0.000 0.451 131 N N 0.067 118.672 118.700 -0.157 0.000 2.309 131 N HA -0.086 4.656 4.740 0.003 0.000 0.182 131 N C 1.204 176.519 175.510 -0.326 0.000 1.018 131 N CA 1.693 54.629 53.050 -0.190 0.000 0.876 131 N CB -0.159 38.242 38.487 -0.143 0.000 0.972 131 N HN 0.821 nan 8.380 nan 0.000 0.434 132 I N -3.018 117.365 120.570 -0.311 0.000 3.707 132 I HA 0.354 4.526 4.170 0.003 0.000 0.330 132 I C -0.522 175.434 176.117 -0.269 0.000 1.572 132 I CA -0.383 60.624 61.300 -0.488 0.000 1.104 132 I CB 0.484 38.313 38.000 -0.284 0.000 1.240 132 I HN -0.291 nan 8.210 nan 0.000 0.475 133 S N 0.910 116.529 115.700 -0.135 0.000 2.513 133 S HA 0.278 4.750 4.470 0.003 0.000 0.299 133 S C 0.647 175.361 174.600 0.190 0.000 1.087 133 S CA -0.429 57.839 58.200 0.113 0.000 1.012 133 S CB 2.681 65.953 63.200 0.120 0.000 1.044 133 S HN 0.365 nan 8.310 nan 0.000 0.485 134 E N 1.834 122.190 120.200 0.261 0.000 2.077 134 E HA -0.046 4.306 4.350 0.003 0.000 0.193 134 E C 0.677 177.355 176.600 0.130 0.000 0.989 134 E CA 1.423 57.943 56.400 0.199 0.000 0.800 134 E CB 0.219 29.991 29.700 0.120 0.000 0.746 134 E HN 0.561 nan 8.360 nan 0.000 0.452 135 T N -1.825 112.806 114.554 0.127 0.000 2.792 135 T HA 0.528 4.880 4.350 0.003 0.000 0.303 135 T C -1.468 173.322 174.700 0.151 0.000 1.310 135 T CA -0.180 61.989 62.100 0.115 0.000 1.007 135 T CB 1.285 70.213 68.868 0.099 0.000 1.335 135 T HN 0.187 nan 8.240 nan 0.000 0.504 136 T N -0.426 114.229 114.554 0.167 0.000 2.903 136 T HA 0.866 5.218 4.350 0.003 0.000 0.299 136 T C -1.147 173.670 174.700 0.195 0.000 1.093 136 T CA -0.620 61.626 62.100 0.243 0.000 1.002 136 T CB 1.636 70.719 68.868 0.358 0.000 1.127 136 T HN 1.059 nan 8.240 nan 0.000 0.488 137 A N 2.305 125.215 122.820 0.150 0.000 2.398 137 A HA 0.765 5.087 4.320 0.003 0.000 0.301 137 A C -0.816 176.751 177.584 -0.029 0.000 1.041 137 A CA -0.851 51.228 52.037 0.069 0.000 0.711 137 A CB 1.683 20.708 19.000 0.042 0.000 1.240 137 A HN 0.945 nan 8.150 nan 0.000 0.420 138 M N 4.229 123.808 119.600 -0.035 0.000 2.044 138 M HA 0.477 4.959 4.480 0.003 0.000 0.333 138 M C -1.181 175.108 176.300 -0.017 0.000 1.004 138 M CA -0.985 54.275 55.300 -0.068 0.000 0.954 138 M CB 0.216 32.791 32.600 -0.041 0.000 1.468 138 M HN 0.514 nan 8.290 nan 0.000 0.414 139 I N 4.892 125.438 120.570 -0.039 0.000 2.533 139 I HA 0.160 4.332 4.170 0.003 0.000 0.284 139 I C 1.211 177.306 176.117 -0.037 0.000 1.109 139 I CA 0.474 61.753 61.300 -0.036 0.000 1.412 139 I CB 0.335 38.304 38.000 -0.050 0.000 1.396 139 I HN 0.908 nan 8.210 nan 0.000 0.543 140 T N 0.302 114.837 114.554 -0.031 0.000 2.954 140 T HA 0.166 4.518 4.350 0.003 0.000 0.252 140 T C 0.095 174.771 174.700 -0.040 0.000 0.983 140 T CA -0.264 61.815 62.100 -0.035 0.000 0.941 140 T CB 0.432 69.287 68.868 -0.022 0.000 1.141 140 T HN 0.611 nan 8.240 nan 0.000 0.500 141 D N 1.351 121.727 120.400 -0.039 0.000 2.990 141 D HA 0.222 4.864 4.640 0.003 0.000 0.227 141 D C 0.668 176.937 176.300 -0.053 0.000 1.249 141 D CA -0.816 53.158 54.000 -0.043 0.000 0.891 141 D CB 1.439 42.218 40.800 -0.035 0.000 1.647 141 D HN 0.134 nan 8.370 nan 0.000 0.530 142 I N 0.804 121.338 120.570 -0.058 0.000 2.530 142 I HA -0.063 4.109 4.170 0.003 0.000 0.257 142 I C 2.422 178.487 176.117 -0.086 0.000 1.179 142 I CA 1.394 62.648 61.300 -0.077 0.000 1.440 142 I CB -0.907 37.049 38.000 -0.074 0.000 1.087 142 I HN 0.484 nan 8.210 nan 0.000 0.440 143 A N 1.073 123.854 122.820 -0.065 0.000 1.972 143 A HA -0.162 4.160 4.320 0.003 0.000 0.219 143 A C 2.374 179.919 177.584 -0.063 0.000 1.169 143 A CA 2.365 54.366 52.037 -0.060 0.000 0.635 143 A CB -1.204 17.771 19.000 -0.042 0.000 0.810 143 A HN 0.614 nan 8.150 nan 0.000 0.446 144 T N -4.448 110.071 114.554 -0.058 0.000 3.044 144 T HA 0.540 4.892 4.350 0.003 0.000 0.260 144 T C 1.673 176.336 174.700 -0.062 0.000 1.019 144 T CA 0.860 62.931 62.100 -0.050 0.000 0.921 144 T CB 0.202 69.053 68.868 -0.027 0.000 1.053 144 T HN 0.441 nan 8.240 nan 0.000 0.533 145 A N 3.140 125.908 122.820 -0.087 0.000 1.883 145 A HA 0.094 4.416 4.320 0.003 0.000 0.217 145 A C 0.154 177.661 177.584 -0.127 0.000 1.186 145 A CA 1.322 53.301 52.037 -0.097 0.000 0.624 145 A CB -1.660 17.275 19.000 -0.108 0.000 0.822 145 A HN 0.449 nan 8.150 nan 0.000 0.444 146 P HA -0.178 nan 4.420 nan 0.000 0.216 146 P C 1.726 179.012 177.300 -0.023 0.000 1.153 146 P CA 2.141 65.028 63.100 -0.356 0.000 0.858 146 P CB -0.149 31.203 31.700 -0.579 0.000 0.789 147 A N -0.333 122.471 122.820 -0.027 0.000 1.930 147 A HA -0.194 4.128 4.320 0.003 0.000 0.217 147 A C 2.208 179.814 177.584 0.037 0.000 1.175 147 A CA 1.440 53.491 52.037 0.024 0.000 0.627 147 A CB -0.970 18.035 19.000 0.007 0.000 0.815 147 A HN 0.074 nan 8.150 nan 0.000 0.443 148 E N -0.029 120.182 120.200 0.018 0.000 2.107 148 E HA -0.095 4.257 4.350 0.003 0.000 0.191 148 E C 1.985 178.609 176.600 0.040 0.000 0.982 148 E CA 0.823 57.239 56.400 0.025 0.000 0.809 148 E CB -0.342 29.363 29.700 0.008 0.000 0.756 148 E HN 0.722 nan 8.360 nan 0.000 0.459 149 I N 1.643 122.246 120.570 0.054 0.000 2.163 149 I HA -0.288 3.884 4.170 0.003 0.000 0.243 149 I C 1.857 178.024 176.117 0.084 0.000 1.085 149 I CA 1.250 62.597 61.300 0.078 0.000 1.347 149 I CB -0.265 37.830 38.000 0.158 0.000 1.044 149 I HN -0.030 nan 8.210 nan 0.000 0.408 150 D N 0.408 120.878 120.400 0.116 0.000 2.104 150 D HA -0.213 4.429 4.640 0.003 0.000 0.194 150 D C 2.176 178.517 176.300 0.068 0.000 0.994 150 D CA 1.137 55.191 54.000 0.089 0.000 0.830 150 D CB -0.349 40.515 40.800 0.106 0.000 0.959 150 D HN 0.244 nan 8.370 nan 0.000 0.452 151 R N 0.273 120.813 120.500 0.066 0.000 2.073 151 R HA -0.123 4.219 4.340 0.003 0.000 0.234 151 R C 2.207 178.549 176.300 0.069 0.000 1.134 151 R CA 1.558 57.696 56.100 0.064 0.000 0.952 151 R CB -0.500 29.834 30.300 0.057 0.000 0.850 151 R HN 0.186 nan 8.270 nan 0.000 0.433 152 C N 0.439 119.777 119.300 0.063 0.000 2.413 152 C HA -0.089 4.373 4.460 0.003 0.000 0.276 152 C C 2.594 177.628 174.990 0.074 0.000 1.236 152 C CA 0.605 59.663 59.018 0.067 0.000 1.735 152 C CB -0.855 26.915 27.740 0.050 0.000 2.031 152 C HN 0.532 nan 8.230 nan 0.000 0.474 153 I N 0.493 121.100 120.570 0.061 0.000 2.142 153 I HA -0.223 3.948 4.170 0.003 0.000 0.240 153 I C 2.860 179.036 176.117 0.099 0.000 1.078 153 I CA 1.670 63.008 61.300 0.063 0.000 1.343 153 I CB -0.623 37.391 38.000 0.023 0.000 1.046 153 I HN 0.341 nan 8.210 nan 0.000 0.405 154 R N 0.685 121.242 120.500 0.094 0.000 2.094 154 R HA -0.203 4.139 4.340 0.003 0.000 0.239 154 R C 2.268 178.657 176.300 0.147 0.000 1.137 154 R CA 2.484 58.659 56.100 0.125 0.000 0.943 154 R CB -0.483 29.878 30.300 0.101 0.000 0.850 154 R HN 0.244 nan 8.270 nan 0.000 0.433 155 T N 0.166 114.789 114.554 0.114 0.000 2.746 155 T HA -0.121 4.231 4.350 0.003 0.000 0.267 155 T C 1.736 176.501 174.700 0.108 0.000 1.039 155 T CA 1.901 64.063 62.100 0.103 0.000 1.142 155 T CB -0.414 68.508 68.868 0.090 0.000 0.866 155 T HN 0.442 nan 8.240 nan 0.000 0.444 156 T N 0.925 115.552 114.554 0.121 0.000 2.635 156 T HA -0.164 4.188 4.350 0.003 0.000 0.267 156 T C 1.628 176.412 174.700 0.140 0.000 1.040 156 T CA 1.594 63.768 62.100 0.124 0.000 1.156 156 T CB -0.524 68.424 68.868 0.134 0.000 0.863 156 T HN 0.457 nan 8.240 nan 0.000 0.430 157 Y N 2.037 122.368 120.300 0.051 0.000 2.184 157 Y HA -0.082 4.469 4.550 0.003 0.000 0.290 157 Y C 2.478 178.413 175.900 0.058 0.000 1.129 157 Y CA 1.045 59.173 58.100 0.047 0.000 1.144 157 Y CB -0.520 37.966 38.460 0.044 0.000 0.995 157 Y HN 0.097 nan 8.280 nan 0.000 0.513 158 V N -1.945 117.995 119.914 0.043 0.000 2.548 158 V HA -0.125 3.997 4.120 0.003 0.000 0.249 158 V C 1.934 178.031 176.094 0.005 0.000 1.055 158 V CA 2.307 64.597 62.300 -0.017 0.000 1.065 158 V CB -1.501 30.381 31.823 0.097 0.000 0.681 158 V HN 0.584 nan 8.190 nan 0.000 0.462 159 T N -4.541 110.035 114.554 0.036 0.000 3.037 159 T HA 0.066 4.418 4.350 0.003 0.000 0.251 159 T C 1.020 175.776 174.700 0.093 0.000 1.079 159 T CA 0.435 62.583 62.100 0.080 0.000 1.067 159 T CB -0.228 68.666 68.868 0.043 0.000 0.948 159 T HN 0.447 nan 8.240 nan 0.000 0.496 160 Q N 0.828 120.612 119.800 -0.026 0.000 2.452 160 Q HA -0.129 4.212 4.340 0.003 0.000 0.318 160 Q C -0.486 175.458 176.000 -0.094 0.000 1.386 160 Q CA 0.790 56.533 55.803 -0.100 0.000 0.872 160 Q CB -1.391 27.171 28.738 -0.292 0.000 1.151 160 Q HN 0.720 nan 8.270 nan 0.000 0.417 161 R N -0.338 120.121 120.500 -0.068 0.000 2.808 161 R HA 0.519 4.860 4.340 0.003 0.000 0.272 161 R C -2.467 173.847 176.300 0.022 0.000 0.995 161 R CA -2.079 53.952 56.100 -0.115 0.000 0.917 161 R CB 1.751 31.890 30.300 -0.269 0.000 1.217 161 R HN -0.127 nan 8.270 nan 0.000 0.471 162 P HA 0.051 nan 4.420 nan 0.000 0.269 162 P C -0.856 176.544 177.300 0.167 0.000 1.209 162 P CA -0.102 63.080 63.100 0.135 0.000 0.776 162 P CB 0.628 32.421 31.700 0.155 0.000 0.876 163 V N 3.246 123.261 119.914 0.168 0.000 2.735 163 V HA 0.330 4.452 4.120 0.003 0.000 0.310 163 V C -0.893 175.328 176.094 0.211 0.000 1.061 163 V CA -0.669 61.736 62.300 0.175 0.000 0.913 163 V CB 1.946 33.848 31.823 0.130 0.000 1.005 163 V HN 0.414 nan 8.190 nan 0.000 0.428 164 Y N 4.931 125.271 120.300 0.066 0.000 2.331 164 Y HA 0.744 5.296 4.550 0.003 0.000 0.338 164 Y C -0.845 175.028 175.900 -0.046 0.000 0.992 164 Y CA -0.793 57.312 58.100 0.008 0.000 1.121 164 Y CB 1.639 40.110 38.460 0.017 0.000 1.184 164 Y HN 0.560 nan 8.280 nan 0.000 0.469 165 L N 6.856 127.846 121.223 -0.390 0.000 2.377 165 L HA 0.683 5.024 4.340 0.003 0.000 0.270 165 L C -0.426 176.173 176.870 -0.452 0.000 0.991 165 L CA -0.307 54.369 54.840 -0.274 0.000 0.851 165 L CB 1.170 43.146 42.059 -0.138 0.000 1.218 165 L HN 0.758 nan 8.230 nan 0.000 0.420 166 G N 5.801 114.389 108.800 -0.353 0.000 2.339 166 G HA2 0.529 4.491 3.960 0.003 0.000 0.287 166 G HA3 0.529 4.491 3.960 0.003 0.000 0.287 166 G C -0.889 173.932 174.900 -0.131 0.000 1.163 166 G CA -0.428 44.526 45.100 -0.243 0.000 0.872 166 G HN 0.575 nan 8.290 nan 0.000 0.464 167 L N 4.508 125.668 121.223 -0.104 0.000 2.345 167 L HA 0.278 4.620 4.340 0.003 0.000 0.274 167 L C -2.318 174.522 176.870 -0.050 0.000 0.999 167 L CA -1.942 52.856 54.840 -0.070 0.000 0.849 167 L CB 2.620 44.640 42.059 -0.064 0.000 1.220 167 L HN 0.316 nan 8.230 nan 0.000 0.422 168 P HA -0.001 nan 4.420 nan 0.000 0.265 168 P C 0.527 177.806 177.300 -0.037 0.000 1.193 168 P CA 0.113 63.163 63.100 -0.083 0.000 0.765 168 P CB 1.128 32.768 31.700 -0.101 0.000 0.823 169 A N 4.555 127.372 122.820 -0.005 0.000 1.940 169 A HA -0.241 4.081 4.320 0.003 0.000 0.219 169 A C 1.877 179.475 177.584 0.024 0.000 1.176 169 A CA 1.984 54.053 52.037 0.054 0.000 0.631 169 A CB -1.210 17.875 19.000 0.142 0.000 0.814 169 A HN 0.722 nan 8.150 nan 0.000 0.446 170 N N 0.402 119.101 118.700 -0.003 0.000 2.331 170 N HA -0.079 4.663 4.740 0.003 0.000 0.180 170 N C 1.547 177.047 175.510 -0.016 0.000 1.019 170 N CA 1.425 54.469 53.050 -0.009 0.000 0.881 170 N CB -0.512 37.961 38.487 -0.025 0.000 0.972 170 N HN 0.514 nan 8.380 nan 0.000 0.435 171 L N 1.378 122.586 121.223 -0.026 0.000 2.313 171 L HA 0.006 4.348 4.340 0.003 0.000 0.214 171 L C 2.447 179.303 176.870 -0.024 0.000 1.119 171 L CA 0.389 55.210 54.840 -0.032 0.000 0.809 171 L CB -0.253 41.779 42.059 -0.045 0.000 0.933 171 L HN 0.079 nan 8.230 nan 0.000 0.449 172 V N -3.905 116.003 119.914 -0.010 0.000 2.913 172 V HA -0.135 3.987 4.120 0.003 0.000 0.260 172 V C 1.296 177.398 176.094 0.013 0.000 1.098 172 V CA 1.583 63.884 62.300 0.002 0.000 1.121 172 V CB -0.417 31.417 31.823 0.018 0.000 0.714 172 V HN 0.346 nan 8.190 nan 0.000 0.487 173 D N 0.222 120.627 120.400 0.008 0.000 2.369 173 D HA 0.309 4.951 4.640 0.003 0.000 0.211 173 D C 0.684 176.985 176.300 0.002 0.000 1.077 173 D CA 0.047 54.054 54.000 0.012 0.000 0.842 173 D CB 0.472 41.280 40.800 0.013 0.000 0.947 173 D HN 0.435 nan 8.370 nan 0.000 0.509 174 L N 1.321 122.538 121.223 -0.010 0.000 2.371 174 L HA 0.159 4.501 4.340 0.003 0.000 0.272 174 L C 0.746 177.603 176.870 -0.022 0.000 1.124 174 L CA -0.436 54.393 54.840 -0.019 0.000 0.816 174 L CB 0.574 42.614 42.059 -0.031 0.000 1.129 174 L HN -0.244 nan 8.230 nan 0.000 0.448 175 N N 1.418 120.105 118.700 -0.021 0.000 2.530 175 N HA 0.369 5.111 4.740 0.003 0.000 0.273 175 N C -0.638 174.846 175.510 -0.044 0.000 1.173 175 N CA -0.178 52.860 53.050 -0.020 0.000 0.967 175 N CB 1.771 40.252 38.487 -0.010 0.000 1.109 175 N HN 0.373 nan 8.380 nan 0.000 0.453 176 V N -0.239 119.644 119.914 -0.051 0.000 2.914 176 V HA 0.688 4.809 4.120 0.003 0.000 0.314 176 V C -2.714 173.353 176.094 -0.044 0.000 1.084 176 V CA -2.619 59.625 62.300 -0.093 0.000 0.963 176 V CB 2.063 33.751 31.823 -0.224 0.000 1.025 176 V HN 0.393 nan 8.190 nan 0.000 0.432 177 P HA 0.276 nan 4.420 nan 0.000 0.266 177 P C 0.692 178.017 177.300 0.041 0.000 1.215 177 P CA 0.373 63.471 63.100 -0.002 0.000 0.763 177 P CB 1.125 32.820 31.700 -0.008 0.000 0.806 178 A N 4.171 127.025 122.820 0.057 0.000 2.125 178 A HA -0.208 4.114 4.320 0.003 0.000 0.219 178 A C 2.048 179.681 177.584 0.081 0.000 1.156 178 A CA 1.439 53.528 52.037 0.087 0.000 0.671 178 A CB -0.733 18.305 19.000 0.063 0.000 0.794 178 A HN 0.312 nan 8.150 nan 0.000 0.459 179 K N 0.088 120.523 120.400 0.059 0.000 2.147 179 K HA 0.005 4.327 4.320 0.003 0.000 0.205 179 K C 1.587 178.228 176.600 0.069 0.000 1.049 179 K CA 1.026 57.344 56.287 0.051 0.000 0.936 179 K CB -0.580 31.940 32.500 0.034 0.000 0.722 179 K HN 0.544 nan 8.250 nan 0.000 0.446 180 L N 0.117 121.399 121.223 0.099 0.000 2.129 180 L HA -0.218 4.124 4.340 0.003 0.000 0.212 180 L C 1.933 178.897 176.870 0.158 0.000 1.087 180 L CA 1.037 55.962 54.840 0.142 0.000 0.757 180 L CB -0.445 41.722 42.059 0.181 0.000 0.896 180 L HN 0.178 nan 8.230 nan 0.000 0.434 181 L N -0.818 120.488 121.223 0.137 0.000 2.465 181 L HA -0.122 4.220 4.340 0.003 0.000 0.224 181 L C 2.435 179.314 176.870 0.014 0.000 1.145 181 L CA 0.396 55.258 54.840 0.037 0.000 0.834 181 L CB -0.332 41.725 42.059 -0.002 0.000 0.944 181 L HN 0.360 nan 8.230 nan 0.000 0.451 182 Q N -0.553 119.266 119.800 0.032 0.000 2.378 182 Q HA 0.029 4.371 4.340 0.003 0.000 0.205 182 Q C 0.366 176.377 176.000 0.019 0.000 0.954 182 Q CA 0.593 56.408 55.803 0.020 0.000 0.901 182 Q CB 0.058 28.810 28.738 0.023 0.000 0.981 182 Q HN 0.340 nan 8.270 nan 0.000 0.483 183 T N 4.050 118.620 114.554 0.028 0.000 2.753 183 T HA 0.305 4.657 4.350 0.003 0.000 0.297 183 T C -2.316 172.396 174.700 0.019 0.000 0.981 183 T CA -1.329 60.786 62.100 0.025 0.000 0.956 183 T CB 1.599 70.487 68.868 0.034 0.000 0.936 183 T HN 0.046 nan 8.240 nan 0.000 0.463 184 P HA 0.224 nan 4.420 nan 0.000 0.270 184 P C -0.122 177.182 177.300 0.007 0.000 1.223 184 P CA -0.501 62.597 63.100 -0.004 0.000 0.785 184 P CB 0.715 32.411 31.700 -0.006 0.000 0.923 185 I N 1.048 121.616 120.570 -0.004 0.000 2.556 185 I HA 0.009 4.181 4.170 0.003 0.000 0.284 185 I C 1.079 177.208 176.117 0.021 0.000 1.114 185 I CA -0.006 61.303 61.300 0.013 0.000 1.418 185 I CB -0.099 37.903 38.000 0.003 0.000 1.394 185 I HN 0.280 nan 8.210 nan 0.000 0.552 186 D N 7.615 128.040 120.400 0.041 0.000 2.358 186 D HA 0.077 4.719 4.640 0.003 0.000 0.258 186 D C 0.256 176.604 176.300 0.080 0.000 1.223 186 D CA 0.144 54.178 54.000 0.057 0.000 0.886 186 D CB 0.779 41.617 40.800 0.063 0.000 1.120 186 D HN 0.300 nan 8.370 nan 0.000 0.482 187 M N 2.066 121.718 119.600 0.086 0.000 2.484 187 M HA 0.070 4.552 4.480 0.003 0.000 0.307 187 M C 0.111 176.549 176.300 0.230 0.000 1.149 187 M CA -0.234 55.151 55.300 0.143 0.000 0.972 187 M CB -0.675 31.929 32.600 0.006 0.000 1.400 187 M HN 0.312 nan 8.290 nan 0.000 0.508 188 S N 0.378 116.185 115.700 0.179 0.000 2.509 188 S HA 0.694 5.166 4.470 0.003 0.000 0.297 188 S C 0.096 174.818 174.600 0.203 0.000 1.118 188 S CA -0.858 57.463 58.200 0.202 0.000 1.074 188 S CB 1.826 65.138 63.200 0.187 0.000 1.038 188 S HN 0.349 nan 8.310 nan 0.000 0.498 189 L N 2.235 123.590 121.223 0.221 0.000 2.554 189 L HA 0.039 4.381 4.340 0.003 0.000 0.293 189 L C 0.942 177.998 176.870 0.310 0.000 1.252 189 L CA 0.315 55.303 54.840 0.247 0.000 0.862 189 L CB 0.080 42.263 42.059 0.206 0.000 1.113 189 L HN 0.707 nan 8.230 nan 0.000 0.510 190 K N 3.153 123.694 120.400 0.235 0.000 2.270 190 K HA 0.256 4.577 4.320 0.003 0.000 0.276 190 K C -2.197 174.510 176.600 0.178 0.000 1.023 190 K CA -1.613 54.773 56.287 0.164 0.000 0.955 190 K CB 0.328 32.894 32.500 0.111 0.000 0.975 190 K HN 0.299 nan 8.250 nan 0.000 0.471 191 P HA -0.003 nan 4.420 nan 0.000 0.269 191 P C -0.571 176.702 177.300 -0.045 0.000 1.215 191 P CA -0.207 62.740 63.100 -0.256 0.000 0.780 191 P CB 0.449 31.990 31.700 -0.265 0.000 0.898 192 N N 0.982 119.671 118.700 -0.019 0.000 2.371 192 N HA 0.008 4.749 4.740 0.003 0.000 0.243 192 N C -0.141 175.384 175.510 0.026 0.000 1.287 192 N CA 0.017 53.114 53.050 0.078 0.000 0.911 192 N CB -0.154 38.409 38.487 0.127 0.000 1.142 192 N HN 0.491 nan 8.380 nan 0.000 0.451 193 D N -0.057 120.373 120.400 0.050 0.000 2.434 193 D HA 0.142 4.784 4.640 0.003 0.000 0.252 193 D C 0.859 177.175 176.300 0.027 0.000 1.185 193 D CA -0.178 53.845 54.000 0.037 0.000 0.886 193 D CB 0.606 41.439 40.800 0.055 0.000 1.148 193 D HN 0.485 nan 8.370 nan 0.000 0.483 194 A N 4.265 127.091 122.820 0.010 0.000 1.883 194 A HA -0.219 4.103 4.320 0.003 0.000 0.217 194 A C 1.959 179.549 177.584 0.011 0.000 1.186 194 A CA 1.404 53.441 52.037 0.000 0.000 0.624 194 A CB -0.506 18.489 19.000 -0.008 0.000 0.822 194 A HN 0.796 nan 8.150 nan 0.000 0.444 195 E N -0.142 120.071 120.200 0.022 0.000 2.051 195 E HA -0.122 4.229 4.350 0.003 0.000 0.192 195 E C 2.402 179.029 176.600 0.045 0.000 0.991 195 E CA 1.411 57.829 56.400 0.031 0.000 0.799 195 E CB -0.144 29.578 29.700 0.036 0.000 0.748 195 E HN 0.635 nan 8.360 nan 0.000 0.449 196 S N 0.918 116.659 115.700 0.069 0.000 2.368 196 S HA -0.199 4.273 4.470 0.003 0.000 0.225 196 S C 1.925 176.532 174.600 0.012 0.000 1.030 196 S CA 1.102 59.368 58.200 0.110 0.000 0.999 196 S CB -0.225 63.078 63.200 0.172 0.000 0.844 196 S HN 0.302 nan 8.310 nan 0.000 0.459 197 E N 1.487 121.691 120.200 0.006 0.000 2.077 197 E HA -0.215 4.136 4.350 0.003 0.000 0.193 197 E C 2.117 178.685 176.600 -0.054 0.000 0.989 197 E CA 1.145 57.529 56.400 -0.027 0.000 0.800 197 E CB -0.099 29.611 29.700 0.017 0.000 0.746 197 E HN 0.451 nan 8.360 nan 0.000 0.452 198 K N 0.857 121.240 120.400 -0.027 0.000 2.032 198 K HA -0.247 4.075 4.320 0.003 0.000 0.209 198 K C 2.180 178.751 176.600 -0.048 0.000 1.048 198 K CA 1.842 58.113 56.287 -0.027 0.000 0.927 198 K CB -0.141 32.354 32.500 -0.008 0.000 0.712 198 K HN 0.114 nan 8.250 nan 0.000 0.441 199 E N 0.067 120.239 120.200 -0.045 0.000 2.058 199 E HA -0.200 4.151 4.350 0.003 0.000 0.194 199 E C 1.854 178.343 176.600 -0.184 0.000 0.997 199 E CA 1.712 58.079 56.400 -0.054 0.000 0.801 199 E CB 0.013 29.739 29.700 0.043 0.000 0.746 199 E HN 0.177 nan 8.360 nan 0.000 0.450 200 V N 1.206 120.903 119.914 -0.361 0.000 2.255 200 V HA -0.298 3.823 4.120 0.003 0.000 0.247 200 V C 2.445 178.384 176.094 -0.259 0.000 1.051 200 V CA 2.005 63.996 62.300 -0.515 0.000 1.018 200 V CB -0.457 31.001 31.823 -0.608 0.000 0.641 200 V HN 0.350 nan 8.190 nan 0.000 0.445 201 I N 1.370 121.851 120.570 -0.150 0.000 2.127 201 I HA -0.293 3.879 4.170 0.003 0.000 0.241 201 I C 2.243 178.329 176.117 -0.053 0.000 1.075 201 I CA 2.331 63.590 61.300 -0.068 0.000 1.334 201 I CB -0.563 37.421 38.000 -0.027 0.000 1.040 201 I HN 0.570 nan 8.210 nan 0.000 0.405 202 D N -1.351 119.018 120.400 -0.052 0.000 2.323 202 D HA -0.155 4.487 4.640 0.003 0.000 0.209 202 D C 1.942 178.225 176.300 -0.029 0.000 0.973 202 D CA 0.978 54.961 54.000 -0.028 0.000 0.874 202 D CB -0.596 40.196 40.800 -0.013 0.000 0.930 202 D HN 0.156 nan 8.370 nan 0.000 0.521 203 T N -0.294 114.227 114.554 -0.054 0.000 2.777 203 T HA -0.051 4.301 4.350 0.003 0.000 0.266 203 T C 1.850 176.524 174.700 -0.043 0.000 1.040 203 T CA 1.011 63.085 62.100 -0.043 0.000 1.141 203 T CB -0.401 68.436 68.868 -0.052 0.000 0.868 203 T HN 0.196 nan 8.240 nan 0.000 0.444 204 I N 0.633 121.164 120.570 -0.065 0.000 2.202 204 I HA -0.105 4.067 4.170 0.003 0.000 0.242 204 I C 2.414 178.537 176.117 0.009 0.000 1.091 204 I CA 1.142 62.421 61.300 -0.035 0.000 1.368 204 I CB -0.359 37.620 38.000 -0.035 0.000 1.058 204 I HN 0.255 nan 8.210 nan 0.000 0.410 205 L N -0.091 121.139 121.223 0.011 0.000 2.079 205 L HA -0.217 4.124 4.340 0.003 0.000 0.210 205 L C 2.621 179.507 176.870 0.025 0.000 1.081 205 L CA 0.968 55.824 54.840 0.027 0.000 0.752 205 L CB -0.601 41.469 42.059 0.019 0.000 0.896 205 L HN 0.179 nan 8.230 nan 0.000 0.433 206 V N 0.020 119.941 119.914 0.012 0.000 2.379 206 V HA -0.218 3.904 4.120 0.003 0.000 0.245 206 V C 2.305 178.404 176.094 0.008 0.000 1.044 206 V CA 1.457 63.763 62.300 0.011 0.000 1.036 206 V CB 0.034 31.860 31.823 0.006 0.000 0.664 206 V HN 0.302 nan 8.190 nan 0.000 0.453 207 L N -0.225 120.998 121.223 -0.000 0.000 2.083 207 L HA -0.176 4.166 4.340 0.003 0.000 0.209 207 L C 2.517 179.377 176.870 -0.016 0.000 1.083 207 L CA 2.103 56.935 54.840 -0.013 0.000 0.752 207 L CB -0.776 41.269 42.059 -0.023 0.000 0.899 207 L HN 0.431 nan 8.230 nan 0.000 0.433 208 D N 0.445 120.852 120.400 0.012 0.000 2.092 208 D HA -0.217 4.424 4.640 0.003 0.000 0.193 208 D C 2.080 178.408 176.300 0.047 0.000 0.994 208 D CA 1.470 55.495 54.000 0.042 0.000 0.828 208 D CB 0.158 41.022 40.800 0.107 0.000 0.963 208 D HN 0.289 nan 8.370 nan 0.000 0.450 209 K N 0.292 120.722 120.400 0.050 0.000 2.152 209 K HA -0.121 4.200 4.320 0.003 0.000 0.206 209 K C 1.610 178.232 176.600 0.037 0.000 1.048 209 K CA 0.930 57.250 56.287 0.054 0.000 0.933 209 K CB 0.142 32.666 32.500 0.041 0.000 0.721 209 K HN 0.114 nan 8.250 nan 0.000 0.447 210 D N 0.136 120.544 120.400 0.013 0.000 2.333 210 D HA 0.039 4.681 4.640 0.003 0.000 0.208 210 D C -0.019 176.273 176.300 -0.014 0.000 0.984 210 D CA 0.230 54.231 54.000 0.002 0.000 0.873 210 D CB 0.283 41.080 40.800 -0.005 0.000 0.935 210 D HN 0.116 nan 8.370 nan 0.000 0.521 211 A N 1.292 124.086 122.820 -0.043 0.000 2.362 211 A HA 0.171 4.493 4.320 0.003 0.000 0.276 211 A C 1.229 178.786 177.584 -0.045 0.000 1.153 211 A CA -0.298 51.682 52.037 -0.096 0.000 0.813 211 A CB 0.408 19.275 19.000 -0.222 0.000 1.081 211 A HN 0.114 nan 8.150 nan 0.000 0.507 212 K N 1.199 121.589 120.400 -0.016 0.000 2.352 212 K HA 0.099 4.421 4.320 0.003 0.000 0.194 212 K C 0.282 176.945 176.600 0.106 0.000 1.038 212 K CA 0.712 57.038 56.287 0.064 0.000 1.023 212 K CB 0.247 32.766 32.500 0.032 0.000 0.840 212 K HN 0.436 nan 8.250 nan 0.000 0.519 213 N N 1.837 120.529 118.700 -0.014 0.000 2.703 213 N HA 0.256 4.998 4.740 0.003 0.000 0.283 213 N C -2.952 172.435 175.510 -0.205 0.000 1.851 213 N CA -2.131 50.903 53.050 -0.026 0.000 0.826 213 N CB 1.149 39.623 38.487 -0.021 0.000 1.239 213 N HN 0.018 nan 8.380 nan 0.000 0.495 214 P HA 0.249 nan 4.420 nan 0.000 0.281 214 P C -0.473 176.550 177.300 -0.462 0.000 1.249 214 P CA -0.393 62.342 63.100 -0.609 0.000 0.810 214 P CB 1.665 32.655 31.700 -1.184 0.000 1.008 215 V N -0.008 119.748 119.914 -0.263 0.000 3.040 215 V HA 0.655 4.777 4.120 0.003 0.000 0.312 215 V C -0.577 175.514 176.094 -0.005 0.000 1.115 215 V CA -1.176 61.089 62.300 -0.058 0.000 0.998 215 V CB 1.996 33.816 31.823 -0.006 0.000 1.042 215 V HN 0.308 nan 8.190 nan 0.000 0.433 216 I N 2.916 123.543 120.570 0.095 0.000 2.404 216 I HA 0.560 4.732 4.170 0.003 0.000 0.293 216 I C -1.075 175.102 176.117 0.100 0.000 0.992 216 I CA -0.657 60.682 61.300 0.066 0.000 1.149 216 I CB 1.848 39.869 38.000 0.035 0.000 1.315 216 I HN 0.579 nan 8.210 nan 0.000 0.446 217 L N 6.938 128.198 121.223 0.062 0.000 2.342 217 L HA 0.728 5.070 4.340 0.003 0.000 0.276 217 L C -0.287 176.632 176.870 0.081 0.000 0.997 217 L CA -0.211 54.691 54.840 0.103 0.000 0.838 217 L CB 1.305 43.415 42.059 0.086 0.000 1.224 217 L HN 0.656 nan 8.230 nan 0.000 0.416 218 A N 3.622 126.489 122.820 0.079 0.000 2.289 218 A HA 0.645 4.966 4.320 0.003 0.000 0.298 218 A C -0.599 177.025 177.584 0.067 0.000 1.208 218 A CA -0.383 51.675 52.037 0.036 0.000 0.845 218 A CB 0.421 19.422 19.000 0.001 0.000 1.125 218 A HN 0.740 nan 8.150 nan 0.000 0.517 219 D N 1.232 121.663 120.400 0.051 0.000 2.727 219 D HA 0.635 5.277 4.640 0.003 0.000 0.264 219 D C 1.452 177.767 176.300 0.025 0.000 1.101 219 D CA 0.233 54.273 54.000 0.066 0.000 1.122 219 D CB 1.686 42.553 40.800 0.111 0.000 1.390 219 D HN 0.422 nan 8.370 nan 0.000 0.606 220 A N -0.134 122.700 122.820 0.023 0.000 1.896 220 A HA -0.250 4.072 4.320 0.003 0.000 0.220 220 A C 2.272 179.845 177.584 -0.018 0.000 1.206 220 A CA 2.343 54.377 52.037 -0.005 0.000 0.647 220 A CB -1.213 17.780 19.000 -0.013 0.000 0.828 220 A HN 0.647 nan 8.150 nan 0.000 0.455 221 C N -1.721 117.576 119.300 -0.004 0.000 2.522 221 C HA 0.011 4.473 4.460 0.003 0.000 0.271 221 C C 2.753 177.766 174.990 0.038 0.000 1.425 221 C CA -0.118 58.924 59.018 0.041 0.000 1.751 221 C CB -2.302 25.493 27.740 0.092 0.000 1.775 221 C HN 0.801 nan 8.230 nan 0.000 0.557 222 C N 0.538 119.834 119.300 -0.007 0.000 2.413 222 C HA -0.125 4.336 4.460 0.003 0.000 0.276 222 C C 3.168 178.140 174.990 -0.030 0.000 1.236 222 C CA 2.209 61.206 59.018 -0.035 0.000 1.735 222 C CB -1.244 26.465 27.740 -0.053 0.000 2.031 222 C HN 0.655 nan 8.230 nan 0.000 0.474 223 S N -0.445 115.234 115.700 -0.035 0.000 2.356 223 S HA -0.014 4.458 4.470 0.003 0.000 0.219 223 S C 2.195 176.789 174.600 -0.010 0.000 1.036 223 S CA 0.649 58.830 58.200 -0.031 0.000 0.965 223 S CB -0.410 62.740 63.200 -0.082 0.000 0.864 223 S HN 0.630 nan 8.310 nan 0.000 0.471 224 R N 0.713 121.188 120.500 -0.043 0.000 2.096 224 R HA 0.014 4.356 4.340 0.003 0.000 0.235 224 R C 0.841 176.941 176.300 -0.333 0.000 1.127 224 R CA 1.115 57.125 56.100 -0.150 0.000 0.968 224 R CB -0.905 29.288 30.300 -0.178 0.000 0.861 224 R HN 0.602 nan 8.270 nan 0.000 0.440 225 H N 0.291 119.338 119.070 -0.038 0.000 2.503 225 H HA 0.061 4.619 4.556 0.004 0.000 0.296 225 H C -0.390 174.887 175.328 -0.085 0.000 1.097 225 H CA -0.482 55.527 56.048 -0.066 0.000 1.055 225 H CB -0.081 29.652 29.762 -0.049 0.000 1.580 225 H HN 0.093 nan 8.280 nan 0.000 0.546 226 D N 1.087 121.475 120.400 -0.019 0.000 2.697 226 D HA -0.165 4.477 4.640 0.003 0.000 0.238 226 D C 0.584 176.865 176.300 -0.030 0.000 1.152 226 D CA 0.799 54.788 54.000 -0.019 0.000 0.666 226 D CB -1.196 39.585 40.800 -0.032 0.000 1.037 226 D HN 0.354 nan 8.370 nan 0.000 0.423 227 V N -2.577 117.314 119.914 -0.037 0.000 3.070 227 V HA 0.316 4.438 4.120 0.003 0.000 0.345 227 V C 1.805 177.854 176.094 -0.075 0.000 1.403 227 V CA -0.011 62.248 62.300 -0.068 0.000 1.155 227 V CB 0.421 32.186 31.823 -0.098 0.000 1.140 227 V HN 0.102 nan 8.190 nan 0.000 0.505 228 K N 1.767 122.136 120.400 -0.051 0.000 2.026 228 K HA 0.036 4.358 4.320 0.003 0.000 0.208 228 K C 2.405 178.971 176.600 -0.057 0.000 1.048 228 K CA 1.849 58.103 56.287 -0.055 0.000 0.929 228 K CB -0.357 32.123 32.500 -0.033 0.000 0.713 228 K HN 0.583 nan 8.250 nan 0.000 0.439 229 A N 1.636 124.432 122.820 -0.040 0.000 1.883 229 A HA -0.249 4.073 4.320 0.003 0.000 0.217 229 A C 1.971 179.522 177.584 -0.055 0.000 1.186 229 A CA 1.939 53.955 52.037 -0.036 0.000 0.624 229 A CB -0.515 18.474 19.000 -0.018 0.000 0.822 229 A HN 0.243 nan 8.150 nan 0.000 0.444 230 E N -1.261 118.898 120.200 -0.067 0.000 2.110 230 E HA -0.108 4.244 4.350 0.003 0.000 0.193 230 E C 2.145 178.671 176.600 -0.124 0.000 0.988 230 E CA 1.534 57.882 56.400 -0.087 0.000 0.804 230 E CB -0.454 29.189 29.700 -0.094 0.000 0.745 230 E HN 0.605 nan 8.360 nan 0.000 0.458 231 T N -0.265 114.205 114.554 -0.140 0.000 2.904 231 T HA -0.116 4.236 4.350 0.003 0.000 0.267 231 T C 1.782 176.391 174.700 -0.153 0.000 1.059 231 T CA 1.323 63.320 62.100 -0.172 0.000 1.137 231 T CB -0.073 68.695 68.868 -0.167 0.000 0.879 231 T HN 0.036 nan 8.240 nan 0.000 0.467 232 K N 0.320 120.647 120.400 -0.121 0.000 2.009 232 K HA -0.130 4.192 4.320 0.003 0.000 0.210 232 K C 2.345 178.879 176.600 -0.110 0.000 1.049 232 K CA 1.538 57.757 56.287 -0.114 0.000 0.929 232 K CB -0.089 32.369 32.500 -0.070 0.000 0.714 232 K HN 0.258 nan 8.250 nan 0.000 0.440 233 K N 0.573 120.920 120.400 -0.089 0.000 2.063 233 K HA -0.184 4.138 4.320 0.003 0.000 0.208 233 K C 2.113 178.643 176.600 -0.117 0.000 1.048 233 K CA 1.483 57.722 56.287 -0.081 0.000 0.928 233 K CB -0.223 32.239 32.500 -0.063 0.000 0.713 233 K HN 0.127 nan 8.250 nan 0.000 0.442 234 L N 1.260 122.395 121.223 -0.146 0.000 2.017 234 L HA -0.161 4.181 4.340 0.003 0.000 0.208 234 L C 1.912 178.644 176.870 -0.231 0.000 1.073 234 L CA 1.549 56.278 54.840 -0.185 0.000 0.745 234 L CB -0.212 41.727 42.059 -0.201 0.000 0.894 234 L HN 0.146 nan 8.230 nan 0.000 0.432 235 I N -0.135 120.303 120.570 -0.221 0.000 2.194 235 I HA -0.329 3.843 4.170 0.003 0.000 0.246 235 I C 2.069 178.060 176.117 -0.209 0.000 1.093 235 I CA 1.564 62.710 61.300 -0.256 0.000 1.355 235 I CB -0.591 37.202 38.000 -0.345 0.000 1.046 235 I HN 0.354 nan 8.210 nan 0.000 0.413 236 D N 0.595 120.916 120.400 -0.130 0.000 2.097 236 D HA -0.083 4.558 4.640 0.003 0.000 0.197 236 D C 2.333 178.595 176.300 -0.064 0.000 0.984 236 D CA 1.241 55.234 54.000 -0.013 0.000 0.826 236 D CB -0.182 40.632 40.800 0.022 0.000 0.973 236 D HN 0.286 nan 8.370 nan 0.000 0.460 237 L N 0.305 121.457 121.223 -0.119 0.000 2.217 237 L HA -0.079 4.263 4.340 0.003 0.000 0.211 237 L C 2.171 178.913 176.870 -0.214 0.000 1.107 237 L CA 0.920 55.682 54.840 -0.131 0.000 0.783 237 L CB -0.131 41.854 42.059 -0.123 0.000 0.919 237 L HN -0.003 nan 8.230 nan 0.000 0.442 238 T N -2.500 111.828 114.554 -0.377 0.000 3.039 238 T HA -0.000 4.351 4.350 0.003 0.000 0.250 238 T C 0.778 175.145 174.700 -0.555 0.000 1.052 238 T CA -0.042 61.601 62.100 -0.762 0.000 1.125 238 T CB 0.273 68.193 68.868 -1.581 0.000 0.908 238 T HN 0.180 nan 8.240 nan 0.000 0.473 239 Q N -0.165 119.480 119.800 -0.257 0.000 2.452 239 Q HA -0.147 4.195 4.340 0.003 0.000 0.248 239 Q C -0.654 175.448 176.000 0.170 0.000 0.874 239 Q CA 0.557 56.376 55.803 0.026 0.000 1.208 239 Q CB -2.183 26.651 28.738 0.161 0.000 1.569 239 Q HN 0.459 nan 8.270 nan 0.000 0.579 240 F N 1.056 120.952 119.950 -0.091 0.000 2.506 240 F HA 0.252 4.781 4.527 0.002 0.000 0.351 240 F C -1.265 174.492 175.800 -0.073 0.000 1.136 240 F CA -2.531 55.363 58.000 -0.176 0.000 1.298 240 F CB -0.759 38.076 39.000 -0.274 0.000 1.145 240 F HN -0.166 nan 8.300 nan 0.000 0.593 241 P HA 0.219 nan 4.420 nan 0.000 0.265 241 P C -1.095 176.152 177.300 -0.090 0.000 1.193 241 P CA 0.049 63.142 63.100 -0.011 0.000 0.765 241 P CB 0.470 32.240 31.700 0.117 0.000 0.823 242 A N 3.434 126.041 122.820 -0.355 0.000 2.330 242 A HA 0.745 5.067 4.320 0.003 0.000 0.313 242 A C -1.139 176.126 177.584 -0.531 0.000 1.124 242 A CA -0.373 51.515 52.037 -0.248 0.000 0.774 242 A CB 0.393 19.301 19.000 -0.153 0.000 1.198 242 A HN 0.346 nan 8.150 nan 0.000 0.465 243 F N 0.945 120.853 119.950 -0.069 0.000 2.579 243 F HA 0.731 5.260 4.527 0.003 0.000 0.324 243 F C 0.187 176.011 175.800 0.040 0.000 1.058 243 F CA -0.866 57.080 58.000 -0.090 0.000 0.944 243 F CB 2.250 41.176 39.000 -0.123 0.000 1.245 243 F HN 0.426 nan 8.300 nan 0.000 0.477 244 V N 0.636 120.720 119.914 0.283 0.000 2.914 244 V HA 0.679 4.801 4.120 0.003 0.000 0.314 244 V C -0.532 175.671 176.094 0.181 0.000 1.084 244 V CA -0.472 61.954 62.300 0.210 0.000 0.963 244 V CB 2.465 34.404 31.823 0.194 0.000 1.025 244 V HN 0.932 nan 8.190 nan 0.000 0.432 245 T N 2.711 117.346 114.554 0.134 0.000 2.881 245 T HA 0.490 4.841 4.350 0.003 0.000 0.278 245 T C -2.047 172.666 174.700 0.022 0.000 0.982 245 T CA -1.628 60.533 62.100 0.101 0.000 0.989 245 T CB 1.384 70.327 68.868 0.126 0.000 1.058 245 T HN 0.466 nan 8.240 nan 0.000 0.529 246 P HA -0.102 nan 4.420 nan 0.000 0.215 246 P C 1.727 178.992 177.300 -0.057 0.000 1.157 246 P CA 1.237 64.285 63.100 -0.087 0.000 0.874 246 P CB -0.026 31.586 31.700 -0.147 0.000 0.790 247 M N -1.400 118.184 119.600 -0.028 0.000 2.296 247 M HA 0.009 4.491 4.480 0.003 0.000 0.265 247 M C 1.625 177.921 176.300 -0.006 0.000 1.064 247 M CA 1.783 57.076 55.300 -0.011 0.000 1.109 247 M CB -0.465 32.137 32.600 0.004 0.000 1.396 247 M HN -0.088 nan 8.290 nan 0.000 0.430 248 G N -0.153 108.648 108.800 0.001 0.000 3.042 248 G HA2 0.012 3.974 3.960 0.003 0.000 0.212 248 G HA3 0.012 3.974 3.960 0.003 0.000 0.212 248 G C 0.320 175.203 174.900 -0.028 0.000 1.166 248 G CA -0.372 44.721 45.100 -0.011 0.000 0.767 248 G HN 0.286 nan 8.290 nan 0.000 0.546 249 K N 0.513 120.898 120.400 -0.024 0.000 2.484 249 K HA 0.324 4.646 4.320 0.003 0.000 0.280 249 K C 1.434 178.053 176.600 0.031 0.000 1.013 249 K CA 1.025 57.290 56.287 -0.036 0.000 1.029 249 K CB 0.121 32.559 32.500 -0.103 0.000 0.902 249 K HN 0.233 nan 8.250 nan 0.000 0.481 250 G N 1.552 110.384 108.800 0.054 0.000 2.258 250 G HA2 -0.340 3.622 3.960 0.003 0.000 0.233 250 G HA3 -0.340 3.622 3.960 0.003 0.000 0.233 250 G C 0.842 175.686 174.900 -0.094 0.000 1.006 250 G CA 0.585 45.730 45.100 0.075 0.000 0.620 250 G HN 0.725 nan 8.290 nan 0.000 0.511 251 S N 0.132 115.764 115.700 -0.112 0.000 2.436 251 S HA 0.379 4.851 4.470 0.003 0.000 0.228 251 S C 1.206 175.755 174.600 -0.086 0.000 1.014 251 S CA 0.973 59.102 58.200 -0.118 0.000 0.950 251 S CB -0.284 62.857 63.200 -0.099 0.000 0.784 251 S HN 1.644 nan 8.310 nan 0.000 0.504 252 I N -0.962 119.561 120.570 -0.078 0.000 2.530 252 I HA 0.578 4.750 4.170 0.003 0.000 0.297 252 I C -1.573 174.454 176.117 -0.150 0.000 1.011 252 I CA -1.049 60.196 61.300 -0.092 0.000 1.107 252 I CB 1.392 39.357 38.000 -0.058 0.000 1.285 252 I HN -0.283 nan 8.210 nan 0.000 0.436 253 D N 5.147 125.470 120.400 -0.129 0.000 2.382 253 D HA 0.062 4.704 4.640 0.003 0.000 0.259 253 D C 0.607 176.742 176.300 -0.274 0.000 1.224 253 D CA 0.362 54.283 54.000 -0.132 0.000 0.894 253 D CB 1.275 42.055 40.800 -0.033 0.000 1.127 253 D HN 0.636 nan 8.370 nan 0.000 0.487 254 E N 1.134 121.071 120.200 -0.438 0.000 2.482 254 E HA -0.089 4.263 4.350 0.003 0.000 0.196 254 E C 0.947 177.367 176.600 -0.299 0.000 1.047 254 E CA 0.357 56.238 56.400 -0.864 0.000 0.869 254 E CB 0.356 29.569 29.700 -0.812 0.000 0.836 254 E HN 0.325 nan 8.360 nan 0.000 0.520 255 Q N -0.089 119.644 119.800 -0.112 0.000 2.319 255 Q HA 0.013 4.355 4.340 0.003 0.000 0.202 255 Q C 0.375 176.392 176.000 0.029 0.000 0.896 255 Q CA 0.212 56.004 55.803 -0.017 0.000 0.942 255 Q CB 0.150 28.875 28.738 -0.022 0.000 1.083 255 Q HN 0.338 nan 8.270 nan 0.000 0.510 256 H N 2.340 121.390 119.070 -0.034 0.000 2.848 256 H HA 0.024 4.582 4.556 0.003 0.000 0.341 256 H C -1.607 173.739 175.328 0.029 0.000 1.060 256 H CA -1.289 54.757 56.048 -0.004 0.000 1.444 256 H CB 1.407 31.163 29.762 -0.010 0.000 1.446 256 H HN -0.143 nan 8.280 nan 0.000 0.583 257 P HA -0.094 nan 4.420 nan 0.000 0.221 257 P C 1.028 178.406 177.300 0.130 0.000 1.145 257 P CA 0.988 64.086 63.100 -0.003 0.000 0.795 257 P CB 0.391 32.029 31.700 -0.103 0.000 0.775 258 R N -2.343 118.388 120.500 0.386 0.000 2.317 258 R HA 0.104 4.446 4.340 0.003 0.000 0.208 258 R C 0.393 176.705 176.300 0.019 0.000 0.914 258 R CA -0.386 55.837 56.100 0.205 0.000 1.060 258 R CB -1.137 29.292 30.300 0.216 0.000 1.015 258 R HN 0.306 nan 8.270 nan 0.000 0.498 259 Y N 0.956 121.228 120.300 -0.047 0.000 2.569 259 Y HA 0.188 4.740 4.550 0.003 0.000 0.332 259 Y C 1.361 177.074 175.900 -0.312 0.000 1.120 259 Y CA 0.085 58.058 58.100 -0.211 0.000 1.416 259 Y CB 0.767 39.161 38.460 -0.109 0.000 1.210 259 Y HN 0.083 nan 8.280 nan 0.000 0.528 260 G N 2.999 111.019 108.800 -1.300 0.000 3.020 260 G HA2 0.455 4.417 3.960 0.003 0.000 0.217 260 G HA3 0.455 4.417 3.960 0.003 0.000 0.217 260 G C 0.409 174.807 174.900 -0.836 0.000 1.144 260 G CA 0.319 44.711 45.100 -1.180 0.000 0.760 260 G HN 1.335 nan 8.290 nan 0.000 0.548 261 G N -1.195 106.772 108.800 -1.389 0.000 2.331 261 G HA2 0.125 4.086 3.960 0.003 0.000 0.479 261 G HA3 0.125 4.086 3.960 0.003 0.000 0.479 261 G C -1.136 173.715 174.900 -0.083 0.000 1.262 261 G CA -0.371 44.392 45.100 -0.562 0.000 1.029 261 G HN 0.662 nan 8.290 nan 0.000 0.487 262 V N 1.073 121.032 119.914 0.076 0.000 2.364 262 V HA 0.488 4.610 4.120 0.003 0.000 0.272 262 V C -0.203 175.967 176.094 0.126 0.000 1.036 262 V CA -0.449 61.916 62.300 0.109 0.000 0.880 262 V CB 0.910 32.746 31.823 0.022 0.000 0.991 262 V HN 0.822 nan 8.190 nan 0.000 0.460 263 Y N 5.416 125.723 120.300 0.013 0.000 2.326 263 Y HA 0.551 5.103 4.550 0.003 0.000 0.337 263 Y C 0.245 176.113 175.900 -0.053 0.000 1.023 263 Y CA -0.794 57.256 58.100 -0.083 0.000 1.143 263 Y CB 1.557 39.909 38.460 -0.180 0.000 1.183 263 Y HN 0.356 nan 8.280 nan 0.000 0.485 264 V N 6.672 126.202 119.914 -0.639 0.000 2.864 264 V HA 0.348 4.470 4.120 0.003 0.000 0.378 264 V C 0.946 176.728 176.094 -0.520 0.000 1.346 264 V CA -0.114 61.917 62.300 -0.448 0.000 1.328 264 V CB -0.285 31.422 31.823 -0.193 0.000 1.361 264 V HN 1.247 nan 8.190 nan 0.000 0.641 265 G N 2.657 110.793 108.800 -1.106 0.000 2.634 265 G HA2 -0.430 3.532 3.960 0.003 0.000 0.309 265 G HA3 -0.430 3.532 3.960 0.003 0.000 0.309 265 G C 1.245 176.012 174.900 -0.221 0.000 1.265 265 G CA 1.459 46.251 45.100 -0.514 0.000 0.998 265 G HN 1.060 nan 8.290 nan 0.000 0.551 266 T N -0.299 114.202 114.554 -0.089 0.000 3.051 266 T HA 0.198 4.550 4.350 0.003 0.000 0.269 266 T C 2.232 176.897 174.700 -0.057 0.000 1.127 266 T CA 1.711 63.783 62.100 -0.047 0.000 1.107 266 T CB -0.097 68.760 68.868 -0.019 0.000 0.898 266 T HN 0.537 nan 8.240 nan 0.000 0.517 267 L N 1.266 122.438 121.223 -0.086 0.000 2.591 267 L HA 0.229 4.571 4.340 0.003 0.000 0.228 267 L C 0.805 177.632 176.870 -0.071 0.000 1.133 267 L CA -0.346 54.454 54.840 -0.067 0.000 0.880 267 L CB -0.297 41.728 42.059 -0.056 0.000 1.033 267 L HN 0.191 nan 8.230 nan 0.000 0.450 268 S N 0.160 115.806 115.700 -0.090 0.000 2.593 268 S HA 0.147 4.619 4.470 0.003 0.000 0.269 268 S C 0.290 174.878 174.600 -0.020 0.000 1.334 268 S CA -0.534 57.633 58.200 -0.054 0.000 1.015 268 S CB 0.689 63.876 63.200 -0.022 0.000 0.912 268 S HN 0.154 nan 8.310 nan 0.000 0.541 269 K N 2.209 122.606 120.400 -0.005 0.000 2.530 269 K HA -0.020 4.302 4.320 0.003 0.000 0.280 269 K C -1.743 174.860 176.600 0.006 0.000 1.004 269 K CA -0.841 55.448 56.287 0.003 0.000 1.071 269 K CB -0.104 32.402 32.500 0.011 0.000 0.876 269 K HN 0.313 nan 8.250 nan 0.000 0.487 270 P HA -0.262 nan 4.420 nan 0.000 0.216 270 P C 0.873 178.173 177.300 -0.001 0.000 1.150 270 P CA 1.297 64.397 63.100 0.001 0.000 0.843 270 P CB 0.139 31.839 31.700 -0.000 0.000 0.787 271 E N -0.551 119.652 120.200 0.005 0.000 2.150 271 E HA -0.089 4.263 4.350 0.003 0.000 0.193 271 E C 1.882 178.487 176.600 0.007 0.000 0.985 271 E CA 1.176 57.581 56.400 0.009 0.000 0.814 271 E CB -1.274 28.437 29.700 0.019 0.000 0.752 271 E HN 0.126 nan 8.360 nan 0.000 0.466 272 V N 1.880 121.804 119.914 0.016 0.000 2.407 272 V HA -0.193 3.929 4.120 0.003 0.000 0.245 272 V C 2.650 178.672 176.094 -0.120 0.000 1.041 272 V CA 1.818 64.116 62.300 -0.003 0.000 1.040 272 V CB -0.573 31.294 31.823 0.075 0.000 0.671 272 V HN 0.233 nan 8.190 nan 0.000 0.455 273 K N 0.052 120.446 120.400 -0.010 0.000 2.001 273 K HA -0.260 4.062 4.320 0.003 0.000 0.214 273 K C 2.197 178.751 176.600 -0.077 0.000 1.050 273 K CA 1.958 58.263 56.287 0.030 0.000 0.934 273 K CB -0.142 32.382 32.500 0.040 0.000 0.718 273 K HN 0.325 nan 8.250 nan 0.000 0.443 274 E N 0.121 120.281 120.200 -0.066 0.000 2.110 274 E HA -0.163 4.188 4.350 0.003 0.000 0.193 274 E C 1.879 178.404 176.600 -0.125 0.000 0.988 274 E CA 1.279 57.636 56.400 -0.072 0.000 0.804 274 E CB -0.289 29.389 29.700 -0.038 0.000 0.745 274 E HN 0.468 nan 8.360 nan 0.000 0.458 275 A N 0.605 123.327 122.820 -0.164 0.000 1.929 275 A HA -0.084 4.238 4.320 0.003 0.000 0.216 275 A C 2.573 179.933 177.584 -0.374 0.000 1.176 275 A CA 1.171 53.104 52.037 -0.174 0.000 0.628 275 A CB -0.389 18.590 19.000 -0.035 0.000 0.816 275 A HN 0.136 nan 8.150 nan 0.000 0.444 276 V N -0.057 119.457 119.914 -0.666 0.000 2.323 276 V HA -0.193 3.929 4.120 0.003 0.000 0.244 276 V C 2.304 178.115 176.094 -0.472 0.000 1.041 276 V CA 2.109 63.919 62.300 -0.816 0.000 1.025 276 V CB -0.726 30.297 31.823 -1.332 0.000 0.656 276 V HN 0.616 nan 8.190 nan 0.000 0.451 277 E N 0.659 120.673 120.200 -0.310 0.000 2.216 277 E HA -0.112 4.240 4.350 0.003 0.000 0.192 277 E C 2.147 178.688 176.600 -0.098 0.000 0.988 277 E CA 1.206 57.536 56.400 -0.117 0.000 0.834 277 E CB -0.120 29.564 29.700 -0.026 0.000 0.772 277 E HN 0.706 nan 8.360 nan 0.000 0.479 278 S N 0.564 116.192 115.700 -0.119 0.000 2.607 278 S HA 0.181 4.653 4.470 0.003 0.000 0.224 278 S C 0.964 175.503 174.600 -0.102 0.000 0.969 278 S CA -0.064 58.085 58.200 -0.085 0.000 0.927 278 S CB -0.019 63.143 63.200 -0.064 0.000 0.772 278 S HN 0.198 nan 8.310 nan 0.000 0.533 279 A N 2.578 125.305 122.820 -0.155 0.000 2.507 279 A HA 0.306 4.627 4.320 0.003 0.000 0.235 279 A C 0.978 178.472 177.584 -0.150 0.000 1.070 279 A CA 0.281 52.215 52.037 -0.172 0.000 0.768 279 A CB 0.110 18.961 19.000 -0.249 0.000 1.011 279 A HN 0.572 nan 8.150 nan 0.000 0.502 280 D N -0.320 119.995 120.400 -0.142 0.000 2.395 280 D HA 0.311 4.952 4.640 0.003 0.000 0.213 280 D C -0.313 175.903 176.300 -0.141 0.000 1.110 280 D CA -0.017 53.912 54.000 -0.118 0.000 0.835 280 D CB 0.135 40.885 40.800 -0.084 0.000 0.965 280 D HN 0.271 nan 8.370 nan 0.000 0.505 281 L N 0.217 121.325 121.223 -0.192 0.000 2.641 281 L HA 0.464 4.806 4.340 0.003 0.000 0.261 281 L C -2.095 174.635 176.870 -0.233 0.000 0.926 281 L CA -0.679 54.044 54.840 -0.196 0.000 0.917 281 L CB 1.945 43.882 42.059 -0.203 0.000 1.361 281 L HN -0.062 nan 8.230 nan 0.000 0.417 282 I N 5.771 126.206 120.570 -0.226 0.000 2.389 282 I HA 0.404 4.576 4.170 0.003 0.000 0.288 282 I C -0.679 175.383 176.117 -0.091 0.000 0.999 282 I CA -0.514 60.643 61.300 -0.238 0.000 1.129 282 I CB 1.675 39.398 38.000 -0.462 0.000 1.288 282 I HN 0.455 nan 8.210 nan 0.000 0.444 283 L N 5.874 127.095 121.223 -0.004 0.000 2.287 283 L HA 0.319 4.661 4.340 0.003 0.000 0.280 283 L C 0.318 177.277 176.870 0.148 0.000 1.055 283 L CA -0.155 54.786 54.840 0.170 0.000 0.863 283 L CB 0.871 43.050 42.059 0.200 0.000 1.245 283 L HN 0.549 nan 8.230 nan 0.000 0.432 284 S N 3.154 118.971 115.700 0.195 0.000 2.410 284 S HA 0.433 4.904 4.470 0.003 0.000 0.304 284 S C -0.245 174.451 174.600 0.160 0.000 1.095 284 S CA -0.560 57.722 58.200 0.137 0.000 1.089 284 S CB 0.795 64.073 63.200 0.129 0.000 0.968 284 S HN 0.284 nan 8.310 nan 0.000 0.480 285 V N 5.198 125.134 119.914 0.036 0.000 2.288 285 V HA 0.611 4.733 4.120 0.003 0.000 0.266 285 V C 1.094 177.155 176.094 -0.055 0.000 1.048 285 V CA 0.081 62.344 62.300 -0.062 0.000 0.842 285 V CB -0.027 31.675 31.823 -0.202 0.000 1.064 285 V HN 1.258 nan 8.190 nan 0.000 0.472 286 G N 4.071 112.798 108.800 -0.123 0.000 2.303 286 G HA2 0.003 3.965 3.960 0.003 0.000 0.260 286 G HA3 0.003 3.965 3.960 0.003 0.000 0.260 286 G C 0.274 175.186 174.900 0.020 0.000 1.106 286 G CA -0.109 44.946 45.100 -0.075 0.000 0.900 286 G HN 1.406 nan 8.290 nan 0.000 0.495 287 A N -0.296 122.544 122.820 0.032 0.000 2.498 287 A HA 0.646 4.968 4.320 0.003 0.000 0.239 287 A C 0.496 178.209 177.584 0.216 0.000 1.068 287 A CA 0.759 52.904 52.037 0.180 0.000 0.766 287 A CB 0.712 19.854 19.000 0.235 0.000 1.003 287 A HN 1.618 nan 8.150 nan 0.000 0.497 288 L N 3.334 124.636 121.223 0.133 0.000 2.563 288 L HA 0.316 4.658 4.340 0.003 0.000 0.259 288 L C -0.973 175.936 176.870 0.066 0.000 1.034 288 L CA -0.357 54.535 54.840 0.088 0.000 0.899 288 L CB 0.761 42.845 42.059 0.041 0.000 1.159 288 L HN 0.713 nan 8.230 nan 0.000 0.456 289 L N 3.467 124.724 121.223 0.057 0.000 2.648 289 L HA 0.236 4.578 4.340 0.003 0.000 0.238 289 L C 0.920 177.863 176.870 0.121 0.000 1.316 289 L CA -0.140 54.706 54.840 0.010 0.000 1.241 289 L CB -0.048 41.969 42.059 -0.070 0.000 1.499 289 L HN 0.619 nan 8.230 nan 0.000 0.411 290 S N -1.935 113.811 115.700 0.077 0.000 2.614 290 S HA 0.082 4.554 4.470 0.003 0.000 0.265 290 S C 1.101 175.645 174.600 -0.094 0.000 1.303 290 S CA -0.401 57.854 58.200 0.091 0.000 1.000 290 S CB 1.364 64.575 63.200 0.018 0.000 0.935 290 S HN 0.528 nan 8.310 nan 0.000 0.551 291 D N 1.459 121.707 120.400 -0.254 0.000 2.092 291 D HA -0.208 4.434 4.640 0.003 0.000 0.193 291 D C 1.425 177.604 176.300 -0.200 0.000 0.994 291 D CA 1.395 54.990 54.000 -0.675 0.000 0.828 291 D CB -0.675 39.828 40.800 -0.495 0.000 0.963 291 D HN 0.487 nan 8.370 nan 0.000 0.450 292 F N 0.579 120.407 119.950 -0.203 0.000 2.293 292 F HA 0.024 4.553 4.527 0.003 0.000 0.300 292 F C 2.097 177.776 175.800 -0.202 0.000 1.086 292 F CA 0.420 58.331 58.000 -0.148 0.000 1.375 292 F CB -1.317 37.597 39.000 -0.144 0.000 1.045 292 F HN 0.018 nan 8.300 nan 0.000 0.516 293 N N -0.554 118.152 118.700 0.009 0.000 2.459 293 N HA -0.092 4.649 4.740 0.003 0.000 0.181 293 N C 0.924 176.410 175.510 -0.041 0.000 1.046 293 N CA 1.236 54.266 53.050 -0.033 0.000 0.904 293 N CB 0.014 38.496 38.487 -0.009 0.000 0.964 293 N HN 0.062 nan 8.380 nan 0.000 0.444 294 T N -2.012 112.485 114.554 -0.094 0.000 3.130 294 T HA 0.277 4.628 4.350 0.003 0.000 0.288 294 T C 0.412 175.037 174.700 -0.125 0.000 0.936 294 T CA 0.111 62.148 62.100 -0.105 0.000 0.897 294 T CB 0.572 69.269 68.868 -0.285 0.000 1.178 294 T HN 0.180 nan 8.240 nan 0.000 0.543 295 G N 2.333 111.061 108.800 -0.120 0.000 2.295 295 G HA2 -0.250 3.712 3.960 0.003 0.000 0.287 295 G HA3 -0.250 3.712 3.960 0.003 0.000 0.287 295 G C 0.342 175.142 174.900 -0.167 0.000 1.055 295 G CA 0.250 45.291 45.100 -0.098 0.000 0.922 295 G HN 0.697 nan 8.290 nan 0.000 0.503 296 S N -1.722 113.763 115.700 -0.357 0.000 3.608 296 S HA -0.232 4.240 4.470 0.003 0.000 0.382 296 S C 1.044 175.357 174.600 -0.479 0.000 0.945 296 S CA 1.220 59.025 58.200 -0.658 0.000 1.256 296 S CB -1.878 61.183 63.200 -0.232 0.000 0.913 296 S HN 2.015 nan 8.310 nan 0.000 0.518 297 F N -1.879 118.032 119.950 -0.065 0.000 3.058 297 F HA -0.264 4.265 4.527 0.003 0.000 0.295 297 F C 1.213 176.967 175.800 -0.077 0.000 0.875 297 F CA 0.521 58.446 58.000 -0.125 0.000 1.150 297 F CB -2.418 36.525 39.000 -0.094 0.000 1.175 297 F HN 0.588 nan 8.300 nan 0.000 0.599 298 S N -2.528 113.199 115.700 0.044 0.000 2.597 298 S HA 0.180 4.652 4.470 0.003 0.000 0.224 298 S C 0.363 175.047 174.600 0.141 0.000 0.955 298 S CA -0.423 57.821 58.200 0.073 0.000 0.933 298 S CB -0.093 63.119 63.200 0.020 0.000 0.788 298 S HN 0.268 nan 8.310 nan 0.000 0.488 299 Y N 2.423 122.664 120.300 -0.099 0.000 2.811 299 Y HA 0.321 4.873 4.550 0.003 0.000 0.334 299 Y C 1.110 176.928 175.900 -0.137 0.000 1.247 299 Y CA -0.861 57.147 58.100 -0.153 0.000 1.526 299 Y CB 0.353 38.613 38.460 -0.333 0.000 1.284 299 Y HN 0.299 nan 8.280 nan 0.000 0.586 300 S N 4.329 120.046 115.700 0.030 0.000 2.407 300 S HA 0.319 4.791 4.470 0.003 0.000 0.166 300 S C -1.014 173.642 174.600 0.092 0.000 1.445 300 S CA -0.525 57.701 58.200 0.044 0.000 1.260 300 S CB -0.739 62.492 63.200 0.052 0.000 1.401 300 S HN 0.510 nan 8.310 nan 0.000 0.379 301 Y N 2.244 122.583 120.300 0.066 0.000 2.810 301 Y HA 0.019 4.571 4.550 0.003 0.000 0.332 301 Y C 1.716 177.614 175.900 -0.003 0.000 1.243 301 Y CA -0.366 57.731 58.100 -0.005 0.000 1.537 301 Y CB 0.653 39.121 38.460 0.013 0.000 1.265 301 Y HN 0.319 nan 8.280 nan 0.000 0.572 302 K N 1.273 121.747 120.400 0.123 0.000 2.418 302 K HA 0.011 4.333 4.320 0.003 0.000 0.195 302 K C 0.686 177.311 176.600 0.042 0.000 1.035 302 K CA 0.418 56.741 56.287 0.060 0.000 1.003 302 K CB -0.125 32.388 32.500 0.021 0.000 0.793 302 K HN 0.639 nan 8.250 nan 0.000 0.494 303 T N -1.361 113.211 114.554 0.030 0.000 2.902 303 T HA 0.365 4.717 4.350 0.003 0.000 0.283 303 T C 0.687 175.400 174.700 0.022 0.000 1.009 303 T CA -0.844 61.251 62.100 -0.008 0.000 1.051 303 T CB 2.053 70.877 68.868 -0.073 0.000 0.999 303 T HN -0.096 nan 8.240 nan 0.000 0.474 304 K N 0.746 121.154 120.400 0.014 0.000 2.400 304 K HA 0.108 4.430 4.320 0.003 0.000 0.194 304 K C 0.690 177.294 176.600 0.006 0.000 1.033 304 K CA -0.078 56.226 56.287 0.028 0.000 1.021 304 K CB 0.014 32.528 32.500 0.023 0.000 0.808 304 K HN 0.417 nan 8.250 nan 0.000 0.505 305 N N 2.035 120.718 118.700 -0.028 0.000 3.050 305 N HA 0.037 4.778 4.740 0.003 0.000 0.289 305 N C -1.247 174.217 175.510 -0.077 0.000 1.209 305 N CA 0.166 53.187 53.050 -0.047 0.000 1.154 305 N CB 0.022 38.472 38.487 -0.061 0.000 1.444 305 N HN 0.016 nan 8.380 nan 0.000 0.529 306 I N 1.765 122.307 120.570 -0.045 0.000 2.433 306 I HA 0.315 4.487 4.170 0.003 0.000 0.292 306 I C -0.165 175.931 176.117 -0.034 0.000 1.001 306 I CA -1.038 60.230 61.300 -0.054 0.000 1.119 306 I CB 1.438 39.442 38.000 0.007 0.000 1.289 306 I HN -0.153 nan 8.210 nan 0.000 0.438 307 V N 6.103 125.983 119.914 -0.058 0.000 2.328 307 V HA 0.286 4.408 4.120 0.003 0.000 0.278 307 V C 0.181 176.190 176.094 -0.141 0.000 1.021 307 V CA -0.679 61.536 62.300 -0.141 0.000 0.838 307 V CB 1.218 32.923 31.823 -0.196 0.000 0.999 307 V HN 0.657 nan 8.190 nan 0.000 0.447 308 E N 4.835 124.945 120.200 -0.150 0.000 2.115 308 E HA 0.419 4.771 4.350 0.003 0.000 0.282 308 E C -1.173 175.227 176.600 -0.332 0.000 0.987 308 E CA -0.266 56.051 56.400 -0.138 0.000 0.797 308 E CB 1.146 30.867 29.700 0.034 0.000 1.086 308 E HN 0.534 nan 8.360 nan 0.000 0.397 309 F N 3.196 122.956 119.950 -0.317 0.000 2.411 309 F HA 0.264 4.793 4.527 0.004 0.000 0.350 309 F C 0.878 176.346 175.800 -0.554 0.000 1.114 309 F CA -0.280 57.534 58.000 -0.310 0.000 1.135 309 F CB 0.678 39.555 39.000 -0.205 0.000 1.120 309 F HN 0.398 nan 8.300 nan 0.000 0.495 310 H N 0.090 119.091 119.070 -0.115 0.000 2.894 310 H HA 0.179 4.736 4.556 0.003 0.000 0.368 310 H C 0.800 176.032 175.328 -0.161 0.000 1.181 310 H CA -0.206 55.723 56.048 -0.199 0.000 1.146 310 H CB 2.025 31.494 29.762 -0.487 0.000 1.839 310 H HN 0.547 nan 8.280 nan 0.000 0.557 311 S N 0.195 115.857 115.700 -0.063 0.000 2.383 311 S HA -0.194 4.278 4.470 0.003 0.000 0.229 311 S C 0.955 175.495 174.600 -0.100 0.000 1.030 311 S CA 1.907 59.970 58.200 -0.228 0.000 1.002 311 S CB -0.094 62.616 63.200 -0.818 0.000 0.829 311 S HN 0.759 nan 8.310 nan 0.000 0.467 312 D N 0.488 120.892 120.400 0.008 0.000 2.469 312 D HA 0.097 4.739 4.640 0.003 0.000 0.213 312 D C 0.542 176.974 176.300 0.220 0.000 1.135 312 D CA -0.079 53.979 54.000 0.097 0.000 0.834 312 D CB -0.253 40.605 40.800 0.096 0.000 1.009 312 D HN 0.760 nan 8.370 nan 0.000 0.507 313 H N -2.274 116.844 119.070 0.081 0.000 2.967 313 H HA 0.493 5.051 4.556 0.003 0.000 0.318 313 H C -1.570 173.846 175.328 0.147 0.000 1.375 313 H CA -0.935 55.178 56.048 0.109 0.000 1.132 313 H CB 0.672 30.482 29.762 0.080 0.000 1.848 313 H HN -0.232 nan 8.280 nan 0.000 0.524 314 M N 1.341 121.029 119.600 0.148 0.000 2.535 314 M HA 0.442 4.923 4.480 0.003 0.000 0.314 314 M C -0.606 175.854 176.300 0.267 0.000 1.153 314 M CA -0.591 54.727 55.300 0.030 0.000 0.924 314 M CB 2.592 35.138 32.600 -0.091 0.000 1.710 314 M HN 0.716 nan 8.290 nan 0.000 0.451 315 K N 2.374 122.861 120.400 0.146 0.000 2.482 315 K HA 0.732 5.054 4.320 0.003 0.000 0.251 315 K C -1.840 174.824 176.600 0.107 0.000 0.936 315 K CA -0.388 56.031 56.287 0.219 0.000 0.791 315 K CB 1.860 34.496 32.500 0.226 0.000 1.213 315 K HN 0.720 nan 8.250 nan 0.000 0.428 316 I N 5.170 125.854 120.570 0.190 0.000 2.439 316 I HA 0.312 4.484 4.170 0.003 0.000 0.283 316 I C 0.586 176.761 176.117 0.096 0.000 1.023 316 I CA -0.697 60.662 61.300 0.099 0.000 1.100 316 I CB 1.683 39.753 38.000 0.117 0.000 1.238 316 I HN 0.923 nan 8.210 nan 0.000 0.445 317 R N 3.990 124.521 120.500 0.052 0.000 3.869 317 R HA -0.291 4.050 4.340 0.003 0.000 0.424 317 R C 0.612 176.944 176.300 0.054 0.000 0.241 317 R CA 2.404 58.532 56.100 0.047 0.000 1.351 317 R CB -0.632 29.689 30.300 0.035 0.000 0.979 317 R HN 0.728 nan 8.270 nan 0.000 0.572 318 N N 0.661 119.383 118.700 0.037 0.000 2.353 318 N HA 0.144 4.886 4.740 0.003 0.000 0.185 318 N C -0.441 175.066 175.510 -0.005 0.000 1.098 318 N CA 0.760 53.822 53.050 0.020 0.000 0.872 318 N CB 0.625 39.115 38.487 0.006 0.000 0.970 318 N HN 0.460 nan 8.380 nan 0.000 0.467 319 A N 1.109 123.928 122.820 -0.001 0.000 2.362 319 A HA 0.384 4.706 4.320 0.003 0.000 0.276 319 A C 0.250 177.755 177.584 -0.133 0.000 1.153 319 A CA 0.050 52.019 52.037 -0.113 0.000 0.813 319 A CB 0.289 19.237 19.000 -0.086 0.000 1.081 319 A HN -0.026 nan 8.150 nan 0.000 0.507 320 T N 2.405 116.800 114.554 -0.264 0.000 2.867 320 T HA 0.547 4.899 4.350 0.003 0.000 0.282 320 T C -0.826 173.616 174.700 -0.429 0.000 1.000 320 T CA 0.247 62.252 62.100 -0.159 0.000 1.042 320 T CB 0.271 69.096 68.868 -0.072 0.000 0.973 320 T HN 0.341 nan 8.240 nan 0.000 0.465 321 F N 3.465 123.456 119.950 0.068 0.000 2.453 321 F HA 0.348 4.875 4.527 0.001 0.000 0.358 321 F C -2.305 173.547 175.800 0.087 0.000 1.129 321 F CA -2.658 55.375 58.000 0.055 0.000 1.200 321 F CB 0.691 39.711 39.000 0.034 0.000 1.431 321 F HN 0.265 nan 8.300 nan 0.000 0.503 322 P HA 0.185 nan 4.420 nan 0.000 0.268 322 P C 0.976 178.358 177.300 0.138 0.000 1.204 322 P CA 0.873 64.037 63.100 0.106 0.000 0.768 322 P CB 0.958 32.670 31.700 0.020 0.000 0.842 323 G N 1.447 110.335 108.800 0.147 0.000 2.234 323 G HA2 -0.236 3.725 3.960 0.003 0.000 0.260 323 G HA3 -0.236 3.725 3.960 0.003 0.000 0.260 323 G C 0.077 175.063 174.900 0.144 0.000 0.987 323 G CA -0.051 45.125 45.100 0.127 0.000 0.625 323 G HN 0.526 nan 8.290 nan 0.000 0.532 324 V N 2.399 122.415 119.914 0.170 0.000 2.387 324 V HA 0.320 4.441 4.120 0.003 0.000 0.260 324 V C 0.730 176.892 176.094 0.114 0.000 1.054 324 V CA 0.146 62.529 62.300 0.138 0.000 0.967 324 V CB 0.959 32.849 31.823 0.112 0.000 1.036 324 V HN 0.483 nan 8.190 nan 0.000 0.481 325 Q N 4.775 124.649 119.800 0.123 0.000 2.286 325 Q HA 0.277 4.619 4.340 0.003 0.000 0.257 325 Q C 1.319 177.346 176.000 0.046 0.000 0.941 325 Q CA -0.253 55.591 55.803 0.069 0.000 0.912 325 Q CB 1.406 30.181 28.738 0.062 0.000 1.192 325 Q HN 0.868 nan 8.270 nan 0.000 0.410 326 M N 1.051 120.664 119.600 0.022 0.000 2.296 326 M HA -0.124 4.358 4.480 0.003 0.000 0.265 326 M C 1.611 177.915 176.300 0.007 0.000 1.064 326 M CA 1.500 56.853 55.300 0.090 0.000 1.109 326 M CB -0.216 32.465 32.600 0.136 0.000 1.396 326 M HN 0.372 nan 8.290 nan 0.000 0.430 327 K N 1.360 121.670 120.400 -0.149 0.000 2.044 327 K HA -0.135 4.187 4.320 0.003 0.000 0.210 327 K C 1.280 177.729 176.600 -0.252 0.000 1.049 327 K CA 2.216 58.324 56.287 -0.298 0.000 0.927 327 K CB -0.575 31.587 32.500 -0.563 0.000 0.713 327 K HN 0.468 nan 8.250 nan 0.000 0.443 328 F N -0.301 119.672 119.950 0.038 0.000 2.335 328 F HA 0.037 4.567 4.527 0.004 0.000 0.296 328 F C 2.158 177.978 175.800 0.033 0.000 1.091 328 F CA 0.355 58.374 58.000 0.031 0.000 1.399 328 F CB -0.686 38.331 39.000 0.028 0.000 1.067 328 F HN -0.179 nan 8.300 nan 0.000 0.520 329 V N 0.362 120.396 119.914 0.200 0.000 2.287 329 V HA -0.297 3.825 4.120 0.003 0.000 0.248 329 V C 2.442 178.627 176.094 0.150 0.000 1.053 329 V CA 1.748 64.140 62.300 0.155 0.000 1.027 329 V CB -0.748 31.165 31.823 0.149 0.000 0.646 329 V HN 0.298 nan 8.190 nan 0.000 0.447 330 L N -0.804 120.489 121.223 0.118 0.000 2.056 330 L HA -0.210 4.132 4.340 0.003 0.000 0.207 330 L C 2.703 179.583 176.870 0.016 0.000 1.078 330 L CA 1.552 56.406 54.840 0.023 0.000 0.749 330 L CB -0.487 41.508 42.059 -0.106 0.000 0.901 330 L HN 0.363 nan 8.230 nan 0.000 0.433 331 Q N -0.230 119.598 119.800 0.046 0.000 2.124 331 Q HA -0.226 4.116 4.340 0.003 0.000 0.202 331 Q C 2.142 178.178 176.000 0.060 0.000 0.977 331 Q CA 1.451 57.288 55.803 0.057 0.000 0.850 331 Q CB 0.031 28.838 28.738 0.115 0.000 0.901 331 Q HN 0.427 nan 8.270 nan 0.000 0.429 332 K N 0.228 120.676 120.400 0.080 0.000 2.228 332 K HA -0.003 4.319 4.320 0.003 0.000 0.202 332 K C 1.950 178.573 176.600 0.038 0.000 1.051 332 K CA 0.415 56.736 56.287 0.057 0.000 0.960 332 K CB 0.108 32.645 32.500 0.061 0.000 0.743 332 K HN 0.148 nan 8.250 nan 0.000 0.458 333 L N 1.058 122.307 121.223 0.045 0.000 2.131 333 L HA -0.175 4.167 4.340 0.003 0.000 0.210 333 L C 2.001 178.875 176.870 0.007 0.000 1.092 333 L CA 0.959 55.819 54.840 0.034 0.000 0.759 333 L CB -0.297 41.798 42.059 0.059 0.000 0.903 333 L HN 0.213 nan 8.230 nan 0.000 0.435 334 L N -1.024 120.197 121.223 -0.004 0.000 2.191 334 L HA -0.193 4.149 4.340 0.003 0.000 0.212 334 L C 2.467 179.328 176.870 -0.014 0.000 1.103 334 L CA 1.191 56.017 54.840 -0.022 0.000 0.769 334 L CB -0.970 41.074 42.059 -0.024 0.000 0.908 334 L HN 0.288 nan 8.230 nan 0.000 0.438 335 T N -0.225 114.329 114.554 -0.001 0.000 2.788 335 T HA -0.107 4.245 4.350 0.003 0.000 0.268 335 T C 1.546 176.245 174.700 -0.002 0.000 1.044 335 T CA 1.522 63.622 62.100 0.000 0.000 1.139 335 T CB -0.060 68.812 68.868 0.006 0.000 0.867 335 T HN 0.478 nan 8.240 nan 0.000 0.454 336 A N -0.471 122.349 122.820 -0.000 0.000 2.585 336 A HA 0.449 4.770 4.320 0.003 0.000 0.266 336 A C 1.690 179.274 177.584 -0.000 0.000 1.178 336 A CA -0.387 51.651 52.037 0.001 0.000 0.966 336 A CB -0.022 18.983 19.000 0.007 0.000 1.170 336 A HN 0.297 nan 8.150 nan 0.000 0.558 337 I N 0.312 120.875 120.570 -0.012 0.000 2.315 337 I HA -0.163 4.009 4.170 0.003 0.000 0.248 337 I C 2.580 178.672 176.117 -0.041 0.000 1.117 337 I CA 1.658 62.944 61.300 -0.023 0.000 1.404 337 I CB -0.838 37.133 38.000 -0.049 0.000 1.071 337 I HN 0.374 nan 8.210 nan 0.000 0.419 338 A N 0.189 122.980 122.820 -0.047 0.000 1.902 338 A HA -0.302 4.020 4.320 0.003 0.000 0.217 338 A C 2.098 179.678 177.584 -0.007 0.000 1.181 338 A CA 2.226 54.236 52.037 -0.045 0.000 0.623 338 A CB -0.871 18.107 19.000 -0.037 0.000 0.818 338 A HN 0.492 nan 8.150 nan 0.000 0.443 339 D N -0.401 120.001 120.400 0.003 0.000 2.117 339 D HA -0.022 4.619 4.640 0.003 0.000 0.197 339 D C 1.973 178.293 176.300 0.034 0.000 0.987 339 D CA 1.584 55.595 54.000 0.017 0.000 0.829 339 D CB -0.193 40.615 40.800 0.013 0.000 0.961 339 D HN 0.339 nan 8.370 nan 0.000 0.460 340 A N -0.092 122.749 122.820 0.035 0.000 2.015 340 A HA 0.165 4.487 4.320 0.003 0.000 0.219 340 A C 2.100 179.742 177.584 0.097 0.000 1.163 340 A CA 1.692 53.764 52.037 0.057 0.000 0.646 340 A CB -0.474 18.559 19.000 0.055 0.000 0.806 340 A HN 0.326 nan 8.150 nan 0.000 0.448 341 A N -0.100 122.780 122.820 0.100 0.000 2.430 341 A HA 0.236 4.558 4.320 0.003 0.000 0.243 341 A C 1.643 179.337 177.584 0.184 0.000 1.254 341 A CA 0.623 52.771 52.037 0.185 0.000 0.914 341 A CB -0.320 18.742 19.000 0.104 0.000 0.998 341 A HN 0.621 nan 8.150 nan 0.000 0.515 342 K N -0.569 119.898 120.400 0.111 0.000 2.360 342 K HA -0.016 4.306 4.320 0.003 0.000 0.201 342 K C 1.277 177.941 176.600 0.107 0.000 1.046 342 K CA 1.465 57.809 56.287 0.094 0.000 0.945 342 K CB -0.329 32.203 32.500 0.053 0.000 0.750 342 K HN 0.199 nan 8.250 nan 0.000 0.464 343 G N 0.334 109.212 108.800 0.129 0.000 3.042 343 G HA2 -0.097 3.865 3.960 0.003 0.000 0.212 343 G HA3 -0.097 3.865 3.960 0.003 0.000 0.212 343 G C -0.506 174.483 174.900 0.148 0.000 1.166 343 G CA -0.458 44.707 45.100 0.107 0.000 0.767 343 G HN 0.367 nan 8.290 nan 0.000 0.546 344 Y N 2.637 122.992 120.300 0.091 0.000 2.465 344 Y HA 0.322 4.874 4.550 0.003 0.000 0.331 344 Y C 0.685 176.635 175.900 0.083 0.000 1.102 344 Y CA -1.354 56.814 58.100 0.113 0.000 1.358 344 Y CB 0.591 39.208 38.460 0.261 0.000 1.213 344 Y HN 0.110 nan 8.280 nan 0.000 0.525 345 K N 7.866 127.942 120.400 -0.539 0.000 2.263 345 K HA 0.508 4.829 4.320 0.003 0.000 0.272 345 K C -3.022 173.026 176.600 -0.920 0.000 1.033 345 K CA -1.900 54.072 56.287 -0.524 0.000 0.884 345 K CB 1.026 33.378 32.500 -0.247 0.000 1.107 345 K HN 0.357 nan 8.250 nan 0.000 0.460 346 P HA -0.090 nan 4.420 nan 0.000 0.262 346 P C -0.661 176.518 177.300 -0.202 0.000 1.182 346 P CA -0.258 62.599 63.100 -0.405 0.000 0.761 346 P CB 0.625 32.283 31.700 -0.070 0.000 0.795 347 V N 3.145 123.055 119.914 -0.006 0.000 2.567 347 V HA 0.458 4.580 4.120 0.003 0.000 0.289 347 V C 0.752 176.888 176.094 0.069 0.000 1.049 347 V CA -0.741 61.587 62.300 0.048 0.000 0.969 347 V CB 1.132 33.030 31.823 0.125 0.000 0.995 347 V HN 0.665 nan 8.190 nan 0.000 0.471 348 A N 4.074 126.916 122.820 0.038 0.000 2.445 348 A HA 0.557 4.879 4.320 0.003 0.000 0.242 348 A C 0.040 177.655 177.584 0.051 0.000 1.075 348 A CA -0.129 51.929 52.037 0.034 0.000 0.777 348 A CB 0.450 19.460 19.000 0.018 0.000 1.013 348 A HN 1.327 nan 8.150 nan 0.000 0.493 349 V N -0.031 119.901 119.914 0.030 0.000 2.716 349 V HA 0.647 4.769 4.120 0.003 0.000 0.304 349 V C -2.561 173.541 176.094 0.012 0.000 1.053 349 V CA -2.288 60.018 62.300 0.011 0.000 0.984 349 V CB 0.552 32.317 31.823 -0.097 0.000 1.021 349 V HN 0.740 nan 8.190 nan 0.000 0.467 350 P HA 0.335 nan 4.420 nan 0.000 0.265 350 P C -0.096 177.200 177.300 -0.007 0.000 1.193 350 P CA 0.392 63.510 63.100 0.030 0.000 0.765 350 P CB 0.333 32.075 31.700 0.070 0.000 0.823 351 A N 3.669 126.491 122.820 0.003 0.000 2.332 351 A HA 0.406 4.728 4.320 0.003 0.000 0.258 351 A C 0.562 178.150 177.584 0.007 0.000 1.087 351 A CA -0.562 51.477 52.037 0.004 0.000 0.802 351 A CB 0.171 19.176 19.000 0.008 0.000 1.042 351 A HN 0.687 nan 8.150 nan 0.000 0.489 352 R N 0.577 121.088 120.500 0.019 0.000 2.784 352 R HA 0.296 4.638 4.340 0.003 0.000 0.266 352 R C -0.409 175.899 176.300 0.015 0.000 1.044 352 R CA 0.128 56.245 56.100 0.028 0.000 1.151 352 R CB -0.445 29.884 30.300 0.050 0.000 1.037 352 R HN 0.484 nan 8.270 nan 0.000 0.478 353 T N 3.820 118.380 114.554 0.011 0.000 2.905 353 T HA 0.059 4.411 4.350 0.003 0.000 0.299 353 T C -1.982 172.716 174.700 -0.003 0.000 1.024 353 T CA -0.424 61.677 62.100 0.001 0.000 1.151 353 T CB 0.129 68.994 68.868 -0.006 0.000 0.987 353 T HN 0.534 nan 8.240 nan 0.000 0.535 354 P HA 0.290 nan 4.420 nan 0.000 0.268 354 P C -0.351 176.939 177.300 -0.017 0.000 1.205 354 P CA -0.384 62.714 63.100 -0.004 0.000 0.771 354 P CB 0.320 32.022 31.700 0.002 0.000 0.858 355 A N 3.311 126.120 122.820 -0.019 0.000 2.536 355 A HA 0.012 4.334 4.320 0.003 0.000 0.234 355 A C 0.528 178.088 177.584 -0.040 0.000 1.076 355 A CA -0.027 51.986 52.037 -0.040 0.000 0.769 355 A CB -0.370 18.617 19.000 -0.022 0.000 1.020 355 A HN 0.557 nan 8.150 nan 0.000 0.508 356 N N 0.524 119.170 118.700 -0.091 0.000 2.454 356 N HA 0.286 5.028 4.740 0.003 0.000 0.260 356 N C 0.362 175.907 175.510 0.058 0.000 1.218 356 N CA 0.936 53.960 53.050 -0.043 0.000 0.904 356 N CB 0.607 38.976 38.487 -0.197 0.000 1.065 356 N HN 0.808 nan 8.380 nan 0.000 0.462 357 A N 1.677 124.553 122.820 0.094 0.000 2.498 357 A HA 0.413 4.735 4.320 0.003 0.000 0.239 357 A C 0.595 178.261 177.584 0.138 0.000 1.068 357 A CA -0.403 51.691 52.037 0.095 0.000 0.766 357 A CB -0.049 18.998 19.000 0.078 0.000 1.003 357 A HN 0.754 nan 8.150 nan 0.000 0.497 358 A N 1.505 124.389 122.820 0.105 0.000 2.540 358 A HA 0.468 4.790 4.320 0.003 0.000 0.239 358 A C 0.415 178.049 177.584 0.083 0.000 1.061 358 A CA 0.656 52.756 52.037 0.106 0.000 0.758 358 A CB -0.572 18.472 19.000 0.073 0.000 0.991 358 A HN 2.238 nan 8.150 nan 0.000 0.502 359 V N -0.232 119.724 119.914 0.070 0.000 3.147 359 V HA 0.731 4.853 4.120 0.003 0.000 0.306 359 V C -2.923 173.159 176.094 -0.020 0.000 1.209 359 V CA -2.311 59.995 62.300 0.009 0.000 1.023 359 V CB 1.067 32.867 31.823 -0.038 0.000 1.059 359 V HN 0.735 nan 8.190 nan 0.000 0.435 360 P HA 0.289 nan 4.420 nan 0.000 0.266 360 P C 0.981 178.241 177.300 -0.066 0.000 1.195 360 P CA 0.548 63.623 63.100 -0.040 0.000 0.768 360 P CB 0.846 32.520 31.700 -0.043 0.000 0.838 361 A N 2.607 125.402 122.820 -0.042 0.000 2.032 361 A HA -0.210 4.112 4.320 0.003 0.000 0.221 361 A C 1.982 179.522 177.584 -0.074 0.000 1.165 361 A CA 2.150 54.159 52.037 -0.046 0.000 0.645 361 A CB -1.306 17.684 19.000 -0.017 0.000 0.807 361 A HN 0.630 nan 8.150 nan 0.000 0.453 362 S N -1.271 114.387 115.700 -0.070 0.000 2.603 362 S HA 0.055 4.527 4.470 0.003 0.000 0.220 362 S C 0.874 175.410 174.600 -0.107 0.000 0.967 362 S CA 0.717 58.874 58.200 -0.073 0.000 0.920 362 S CB -1.022 62.148 63.200 -0.050 0.000 0.773 362 S HN 0.494 nan 8.310 nan 0.000 0.529 363 T N 4.361 118.821 114.554 -0.157 0.000 2.817 363 T HA 0.271 4.623 4.350 0.003 0.000 0.295 363 T C -2.786 171.772 174.700 -0.235 0.000 0.958 363 T CA -1.658 60.320 62.100 -0.204 0.000 1.157 363 T CB 0.009 68.713 68.868 -0.274 0.000 0.898 363 T HN 0.147 nan 8.240 nan 0.000 0.536 364 P HA 0.108 nan 4.420 nan 0.000 0.265 364 P C -0.140 177.030 177.300 -0.216 0.000 1.193 364 P CA -0.200 62.811 63.100 -0.150 0.000 0.765 364 P CB 0.324 31.968 31.700 -0.094 0.000 0.823 365 L N 3.766 124.873 121.223 -0.193 0.000 2.525 365 L HA 0.047 4.389 4.340 0.003 0.000 0.278 365 L C 1.065 177.861 176.870 -0.124 0.000 1.218 365 L CA 0.702 55.418 54.840 -0.205 0.000 0.878 365 L CB -0.037 41.961 42.059 -0.102 0.000 1.127 365 L HN 0.274 nan 8.230 nan 0.000 0.492 366 K N 2.848 123.188 120.400 -0.099 0.000 2.385 366 K HA 0.262 4.584 4.320 0.003 0.000 0.248 366 K C 0.326 176.910 176.600 -0.027 0.000 0.955 366 K CA -0.878 55.392 56.287 -0.028 0.000 0.816 366 K CB 1.909 34.411 32.500 0.002 0.000 1.250 366 K HN 0.452 nan 8.250 nan 0.000 0.434 367 Q N 1.091 120.887 119.800 -0.006 0.000 2.030 367 Q HA -0.230 4.111 4.340 0.003 0.000 0.204 367 Q C 1.658 177.672 176.000 0.025 0.000 0.986 367 Q CA 1.868 57.661 55.803 -0.016 0.000 0.843 367 Q CB 0.129 28.996 28.738 0.216 0.000 0.904 367 Q HN 0.685 nan 8.270 nan 0.000 0.420 368 E N -0.106 120.169 120.200 0.124 0.000 2.038 368 E HA -0.220 4.132 4.350 0.003 0.000 0.195 368 E C 1.754 178.389 176.600 0.060 0.000 1.000 368 E CA 1.294 57.776 56.400 0.137 0.000 0.803 368 E CB -0.277 29.486 29.700 0.106 0.000 0.750 368 E HN 0.392 nan 8.360 nan 0.000 0.448 369 W N 1.042 122.266 121.300 -0.128 0.000 2.335 369 W HA -0.259 4.403 4.660 0.003 0.000 0.311 369 W C 2.351 178.668 176.519 -0.337 0.000 1.213 369 W CA 2.362 59.594 57.345 -0.190 0.000 1.274 369 W CB -0.279 29.067 29.460 -0.191 0.000 1.148 369 W HN 0.126 nan 8.180 nan 0.000 0.498 370 M N -0.711 118.738 119.600 -0.251 0.000 2.086 370 M HA -0.218 4.264 4.480 0.003 0.000 0.261 370 M C 1.896 177.699 176.300 -0.828 0.000 1.067 370 M CA 2.552 57.372 55.300 -0.799 0.000 1.116 370 M CB -0.740 31.266 32.600 -0.991 0.000 1.348 370 M HN 0.171 nan 8.290 nan 0.000 0.407 371 W N 0.086 121.181 121.300 -0.342 0.000 2.402 371 W HA -0.145 4.517 4.660 0.003 0.000 0.286 371 W C 2.020 178.371 176.519 -0.280 0.000 1.221 371 W CA 0.731 57.899 57.345 -0.295 0.000 1.257 371 W CB -0.628 28.707 29.460 -0.207 0.000 1.120 371 W HN 0.362 nan 8.180 nan 0.000 0.551 372 N N 0.281 118.884 118.700 -0.162 0.000 2.457 372 N HA -0.144 4.598 4.740 0.003 0.000 0.180 372 N C 1.601 176.897 175.510 -0.356 0.000 1.050 372 N CA 1.035 53.955 53.050 -0.217 0.000 0.906 372 N CB -0.076 38.288 38.487 -0.205 0.000 0.968 372 N HN 0.069 nan 8.380 nan 0.000 0.445 373 Q N -0.512 118.922 119.800 -0.610 0.000 2.339 373 Q HA 0.178 4.520 4.340 0.003 0.000 0.205 373 Q C 1.615 177.505 176.000 -0.183 0.000 0.925 373 Q CA 0.285 55.719 55.803 -0.615 0.000 0.898 373 Q CB -0.163 27.770 28.738 -1.343 0.000 1.013 373 Q HN 0.338 nan 8.270 nan 0.000 0.504 374 L N -0.183 120.968 121.223 -0.120 0.000 2.127 374 L HA 0.012 4.354 4.340 0.003 0.000 0.211 374 L C 1.849 178.847 176.870 0.215 0.000 1.089 374 L CA 2.311 57.249 54.840 0.163 0.000 0.757 374 L CB -0.981 41.131 42.059 0.089 0.000 0.899 374 L HN 0.290 nan 8.230 nan 0.000 0.434 375 G N -0.701 108.170 108.800 0.117 0.000 2.479 375 G HA2 -0.311 3.651 3.960 0.003 0.000 0.220 375 G HA3 -0.311 3.651 3.960 0.003 0.000 0.220 375 G C 1.366 176.330 174.900 0.106 0.000 1.115 375 G CA 0.841 46.013 45.100 0.119 0.000 0.757 375 G HN 0.499 nan 8.290 nan 0.000 0.560 376 N N 0.149 118.922 118.700 0.121 0.000 2.166 376 N HA -0.099 4.643 4.740 0.003 0.000 0.186 376 N C 1.661 177.281 175.510 0.183 0.000 1.019 376 N CA 0.804 53.934 53.050 0.133 0.000 0.856 376 N CB -0.441 38.131 38.487 0.142 0.000 0.993 376 N HN 0.416 nan 8.380 nan 0.000 0.426 377 F N 1.759 121.769 119.950 0.101 0.000 2.234 377 F HA 0.179 4.708 4.527 0.003 0.000 0.296 377 F C 0.659 176.483 175.800 0.040 0.000 1.089 377 F CA 0.058 58.111 58.000 0.089 0.000 1.343 377 F CB -0.248 38.828 39.000 0.128 0.000 1.040 377 F HN -0.173 nan 8.300 nan 0.000 0.498 378 L N 1.948 123.058 121.223 -0.189 0.000 2.467 378 L HA 0.161 4.503 4.340 0.003 0.000 0.270 378 L C -0.042 176.672 176.870 -0.259 0.000 1.205 378 L CA -0.070 54.579 54.840 -0.319 0.000 0.828 378 L CB 0.309 42.303 42.059 -0.109 0.000 1.101 378 L HN 0.266 nan 8.230 nan 0.000 0.479 379 Q N 0.159 119.796 119.800 -0.272 0.000 2.456 379 Q HA 0.428 4.770 4.340 0.003 0.000 0.284 379 Q C -1.235 174.679 176.000 -0.143 0.000 1.061 379 Q CA -1.024 54.672 55.803 -0.179 0.000 0.799 379 Q CB 1.783 30.409 28.738 -0.187 0.000 1.445 379 Q HN 0.451 nan 8.270 nan 0.000 0.411 380 E N -0.150 119.993 120.200 -0.096 0.000 2.502 380 E HA 0.175 4.527 4.350 0.003 0.000 0.261 380 E C 0.497 177.051 176.600 -0.077 0.000 0.974 380 E CA 1.655 58.009 56.400 -0.076 0.000 0.936 380 E CB 0.215 29.885 29.700 -0.050 0.000 0.926 380 E HN 0.919 nan 8.360 nan 0.000 0.459 381 G N 3.294 112.052 108.800 -0.070 0.000 2.195 381 G HA2 -0.223 3.738 3.960 0.003 0.000 0.246 381 G HA3 -0.223 3.738 3.960 0.003 0.000 0.246 381 G C -0.087 174.775 174.900 -0.063 0.000 0.984 381 G CA -0.040 45.029 45.100 -0.052 0.000 0.633 381 G HN 0.582 nan 8.290 nan 0.000 0.525 382 D N 0.384 120.718 120.400 -0.109 0.000 2.472 382 D HA 0.397 5.039 4.640 0.003 0.000 0.237 382 D C 0.628 176.872 176.300 -0.092 0.000 1.141 382 D CA 0.281 54.207 54.000 -0.124 0.000 0.875 382 D CB 1.536 42.215 40.800 -0.202 0.000 1.192 382 D HN 0.197 nan 8.370 nan 0.000 0.450 383 V N 2.867 122.757 119.914 -0.040 0.000 2.370 383 V HA 0.272 4.394 4.120 0.003 0.000 0.279 383 V C 0.175 176.276 176.094 0.012 0.000 1.029 383 V CA -0.647 61.661 62.300 0.014 0.000 0.870 383 V CB 1.661 33.499 31.823 0.026 0.000 0.984 383 V HN 0.210 nan 8.190 nan 0.000 0.451 384 V N 6.988 126.894 119.914 -0.014 0.000 2.407 384 V HA 0.525 4.647 4.120 0.003 0.000 0.291 384 V C -0.252 175.929 176.094 0.145 0.000 1.018 384 V CA -0.346 61.975 62.300 0.035 0.000 0.842 384 V CB 1.666 33.386 31.823 -0.173 0.000 0.996 384 V HN 0.682 nan 8.190 nan 0.000 0.426 385 I N 4.100 124.801 120.570 0.218 0.000 2.406 385 I HA 0.816 4.988 4.170 0.003 0.000 0.290 385 I C 0.105 176.396 176.117 0.289 0.000 0.999 385 I CA -0.609 60.823 61.300 0.220 0.000 1.124 385 I CB 1.969 40.060 38.000 0.153 0.000 1.289 385 I HN 0.651 nan 8.210 nan 0.000 0.441 386 A N 4.715 127.687 122.820 0.252 0.000 2.343 386 A HA 0.638 4.960 4.320 0.003 0.000 0.308 386 A C -0.714 176.994 177.584 0.207 0.000 1.092 386 A CA -0.549 51.640 52.037 0.253 0.000 0.751 386 A CB 1.530 20.615 19.000 0.142 0.000 1.203 386 A HN 0.672 nan 8.150 nan 0.000 0.452 387 E N 1.385 121.721 120.200 0.227 0.000 2.343 387 E HA 0.426 4.778 4.350 0.003 0.000 0.269 387 E C 0.086 176.781 176.600 0.159 0.000 1.047 387 E CA 0.122 56.639 56.400 0.196 0.000 0.874 387 E CB 0.624 30.436 29.700 0.188 0.000 1.033 387 E HN 0.567 nan 8.360 nan 0.000 0.409 388 T N 3.010 117.652 114.554 0.145 0.000 2.891 388 T HA 0.429 4.781 4.350 0.003 0.000 0.296 388 T C 0.318 175.110 174.700 0.153 0.000 1.025 388 T CA 1.051 63.235 62.100 0.140 0.000 1.149 388 T CB -0.181 68.764 68.868 0.129 0.000 1.007 388 T HN 0.766 nan 8.240 nan 0.000 0.528 389 G N 2.590 111.507 108.800 0.195 0.000 2.298 389 G HA2 -0.033 3.929 3.960 0.003 0.000 0.309 389 G HA3 -0.033 3.929 3.960 0.003 0.000 0.309 389 G C 0.934 175.953 174.900 0.199 0.000 1.279 389 G CA 0.408 45.606 45.100 0.163 0.000 1.042 389 G HN 0.874 nan 8.290 nan 0.000 0.480 390 T N -1.626 113.019 114.554 0.153 0.000 2.759 390 T HA -0.096 4.256 4.350 0.003 0.000 0.269 390 T C 2.399 177.189 174.700 0.150 0.000 1.042 390 T CA 2.905 65.102 62.100 0.162 0.000 1.140 390 T CB -0.547 68.449 68.868 0.214 0.000 0.864 390 T HN 0.911 nan 8.240 nan 0.000 0.455 391 S N 1.924 117.754 115.700 0.217 0.000 2.359 391 S HA 0.029 4.501 4.470 0.003 0.000 0.224 391 S C 2.641 177.094 174.600 -0.245 0.000 1.035 391 S CA 1.189 59.459 58.200 0.116 0.000 1.018 391 S CB -0.924 62.503 63.200 0.378 0.000 0.876 391 S HN 0.819 nan 8.310 nan 0.000 0.448 392 A N 0.481 123.259 122.820 -0.070 0.000 1.930 392 A HA 0.023 4.345 4.320 0.003 0.000 0.217 392 A C 1.863 179.228 177.584 -0.365 0.000 1.175 392 A CA 1.173 53.103 52.037 -0.178 0.000 0.627 392 A CB -0.803 18.121 19.000 -0.127 0.000 0.815 392 A HN 0.475 nan 8.150 nan 0.000 0.443 393 F N 0.177 119.931 119.950 -0.326 0.000 2.146 393 F HA 0.012 4.540 4.527 0.003 0.000 0.298 393 F C 2.627 178.102 175.800 -0.542 0.000 1.096 393 F CA 1.213 58.996 58.000 -0.361 0.000 1.275 393 F CB -0.559 38.261 39.000 -0.300 0.000 1.008 393 F HN 0.299 nan 8.300 nan 0.000 0.480 394 G N -0.398 107.954 108.800 -0.748 0.000 2.403 394 G HA2 -0.219 3.743 3.960 0.003 0.000 0.216 394 G HA3 -0.219 3.743 3.960 0.003 0.000 0.216 394 G C 1.579 175.588 174.900 -1.485 0.000 1.154 394 G CA 0.513 44.636 45.100 -1.628 0.000 0.784 394 G HN 0.292 nan 8.290 nan 0.000 0.538 395 I N 1.531 121.360 120.570 -1.235 0.000 2.567 395 I HA -0.113 4.059 4.170 0.003 0.000 0.257 395 I C 1.909 177.807 176.117 -0.366 0.000 1.184 395 I CA 0.695 61.638 61.300 -0.595 0.000 1.451 395 I CB -0.131 37.690 38.000 -0.297 0.000 1.089 395 I HN 0.014 nan 8.210 nan 0.000 0.441 396 N N 0.289 118.763 118.700 -0.376 0.000 2.364 396 N HA -0.190 4.552 4.740 0.003 0.000 0.183 396 N C 1.528 176.909 175.510 -0.215 0.000 1.022 396 N CA 0.905 53.789 53.050 -0.276 0.000 0.883 396 N CB -0.171 38.176 38.487 -0.232 0.000 0.965 396 N HN 0.482 nan 8.380 nan 0.000 0.438 397 Q N -0.509 119.171 119.800 -0.201 0.000 2.403 397 Q HA 0.169 4.511 4.340 0.003 0.000 0.203 397 Q C -0.189 175.778 176.000 -0.056 0.000 0.932 397 Q CA 0.301 56.047 55.803 -0.094 0.000 0.945 397 Q CB 0.454 29.172 28.738 -0.035 0.000 1.045 397 Q HN 0.085 nan 8.270 nan 0.000 0.511 398 T N 0.900 115.401 114.554 -0.090 0.000 2.806 398 T HA 0.294 4.646 4.350 0.003 0.000 0.290 398 T C -0.107 174.517 174.700 -0.127 0.000 0.966 398 T CA -0.355 61.733 62.100 -0.020 0.000 1.060 398 T CB 1.273 70.217 68.868 0.127 0.000 0.927 398 T HN -0.034 nan 8.240 nan 0.000 0.485 399 T N 4.728 119.269 114.554 -0.022 0.000 2.780 399 T HA 0.410 4.762 4.350 0.003 0.000 0.294 399 T C -0.241 174.542 174.700 0.138 0.000 0.949 399 T CA -0.386 61.697 62.100 -0.028 0.000 1.074 399 T CB -0.026 68.849 68.868 0.013 0.000 0.910 399 T HN 0.239 nan 8.240 nan 0.000 0.501 400 F N 3.752 123.654 119.950 -0.080 0.000 2.379 400 F HA 0.440 4.968 4.527 0.003 0.000 0.332 400 F C -1.833 173.907 175.800 -0.101 0.000 1.096 400 F CA -3.220 54.728 58.000 -0.087 0.000 1.105 400 F CB 0.167 39.099 39.000 -0.113 0.000 1.189 400 F HN 0.316 nan 8.300 nan 0.000 0.515 401 P HA 0.038 nan 4.420 nan 0.000 0.271 401 P C -0.378 176.921 177.300 -0.001 0.000 1.244 401 P CA -0.282 62.824 63.100 0.010 0.000 0.793 401 P CB 0.468 32.145 31.700 -0.038 0.000 0.984 402 N N 1.584 120.271 118.700 -0.022 0.000 2.381 402 N HA -0.066 4.675 4.740 0.003 0.000 0.241 402 N C 0.642 176.133 175.510 -0.031 0.000 1.279 402 N CA 0.411 53.445 53.050 -0.027 0.000 0.896 402 N CB -0.662 37.812 38.487 -0.021 0.000 1.118 402 N HN 0.589 nan 8.380 nan 0.000 0.438 403 N N -0.572 118.112 118.700 -0.027 0.000 2.725 403 N HA -0.214 4.528 4.740 0.003 0.000 0.251 403 N C -1.248 174.236 175.510 -0.043 0.000 1.031 403 N CA 0.386 53.422 53.050 -0.023 0.000 0.720 403 N CB -0.646 37.831 38.487 -0.017 0.000 0.930 403 N HN 0.426 nan 8.380 nan 0.000 0.543 404 T N 1.717 116.229 114.554 -0.070 0.000 2.795 404 T HA 0.202 4.554 4.350 0.003 0.000 0.282 404 T C -0.508 174.122 174.700 -0.116 0.000 0.980 404 T CA -0.275 61.721 62.100 -0.172 0.000 1.012 404 T CB 1.086 69.698 68.868 -0.427 0.000 0.936 404 T HN 0.235 nan 8.240 nan 0.000 0.457 405 Y N 2.377 122.584 120.300 -0.155 0.000 2.454 405 Y HA 0.502 5.054 4.550 0.003 0.000 0.345 405 Y C 0.739 176.584 175.900 -0.091 0.000 0.970 405 Y CA -0.508 57.543 58.100 -0.082 0.000 1.204 405 Y CB 0.427 38.856 38.460 -0.052 0.000 1.122 405 Y HN 0.794 nan 8.280 nan 0.000 0.514 406 G N 6.502 115.214 108.800 -0.147 0.000 2.372 406 G HA2 0.518 4.480 3.960 0.003 0.000 0.283 406 G HA3 0.518 4.480 3.960 0.003 0.000 0.283 406 G C -1.018 173.967 174.900 0.141 0.000 1.177 406 G CA -0.593 44.542 45.100 0.058 0.000 0.842 406 G HN 0.694 nan 8.290 nan 0.000 0.503 407 I N 1.471 122.178 120.570 0.229 0.000 2.439 407 I HA 0.365 4.537 4.170 0.003 0.000 0.283 407 I C -0.230 176.027 176.117 0.234 0.000 1.023 407 I CA -0.458 61.005 61.300 0.271 0.000 1.100 407 I CB 2.068 40.252 38.000 0.307 0.000 1.238 407 I HN 0.447 nan 8.210 nan 0.000 0.445 408 S N 5.414 121.226 115.700 0.187 0.000 2.677 408 S HA 0.233 4.705 4.470 0.003 0.000 0.283 408 S C -0.661 173.996 174.600 0.095 0.000 1.159 408 S CA -0.516 57.767 58.200 0.137 0.000 1.001 408 S CB 1.630 64.857 63.200 0.046 0.000 1.032 408 S HN 0.672 nan 8.310 nan 0.000 0.487 409 Q N 4.972 124.818 119.800 0.078 0.000 3.150 409 Q HA 0.257 4.599 4.340 0.003 0.000 0.297 409 Q C 0.658 176.657 176.000 -0.002 0.000 1.382 409 Q CA -0.278 55.493 55.803 -0.053 0.000 1.059 409 Q CB -0.071 28.453 28.738 -0.357 0.000 1.559 409 Q HN 0.746 nan 8.270 nan 0.000 0.548 410 V N 2.185 122.106 119.914 0.012 0.000 2.407 410 V HA -0.259 3.863 4.120 0.003 0.000 0.248 410 V C 1.848 177.963 176.094 0.035 0.000 1.055 410 V CA 1.392 63.708 62.300 0.026 0.000 1.049 410 V CB -0.450 31.366 31.823 -0.012 0.000 0.662 410 V HN 0.589 nan 8.190 nan 0.000 0.455 411 L N -0.545 120.700 121.223 0.037 0.000 1.993 411 L HA -0.064 4.278 4.340 0.003 0.000 0.206 411 L C 2.163 179.090 176.870 0.095 0.000 1.074 411 L CA 2.051 56.921 54.840 0.050 0.000 0.746 411 L CB -0.948 41.173 42.059 0.103 0.000 0.896 411 L HN 0.465 nan 8.230 nan 0.000 0.435 412 W N 0.776 122.022 121.300 -0.090 0.000 2.379 412 W HA -0.022 4.640 4.660 0.003 0.000 0.307 412 W C 1.244 177.714 176.519 -0.083 0.000 1.200 412 W CA 1.391 58.685 57.345 -0.086 0.000 1.297 412 W CB -0.112 29.285 29.460 -0.106 0.000 1.140 412 W HN 0.478 nan 8.180 nan 0.000 0.507 413 G N 1.511 110.282 108.800 -0.047 0.000 2.272 413 G HA2 -0.289 3.672 3.960 0.003 0.000 0.280 413 G HA3 -0.289 3.672 3.960 0.003 0.000 0.280 413 G C -0.087 174.719 174.900 -0.156 0.000 1.067 413 G CA 0.524 45.575 45.100 -0.082 0.000 0.902 413 G HN 0.303 nan 8.290 nan 0.000 0.500 414 S N 0.119 115.736 115.700 -0.137 0.000 2.400 414 S HA 0.555 5.026 4.470 0.003 0.000 0.295 414 S C 1.120 175.738 174.600 0.030 0.000 1.113 414 S CA -0.393 57.770 58.200 -0.060 0.000 1.064 414 S CB -0.263 63.028 63.200 0.151 0.000 0.990 414 S HN 1.156 nan 8.310 nan 0.000 0.502 415 I N 2.851 123.432 120.570 0.019 0.000 2.752 415 I HA 0.540 4.712 4.170 0.003 0.000 0.287 415 I C 1.332 177.495 176.117 0.076 0.000 1.188 415 I CA 0.596 61.923 61.300 0.045 0.000 1.427 415 I CB 0.028 38.029 38.000 0.001 0.000 1.365 415 I HN 0.782 nan 8.210 nan 0.000 0.585 416 G N 4.508 113.350 108.800 0.069 0.000 2.258 416 G HA2 -0.376 3.586 3.960 0.003 0.000 0.233 416 G HA3 -0.376 3.586 3.960 0.003 0.000 0.233 416 G C 0.548 175.366 174.900 -0.136 0.000 1.006 416 G CA 0.516 45.662 45.100 0.076 0.000 0.620 416 G HN 0.919 nan 8.290 nan 0.000 0.511 417 F N 3.178 122.765 119.950 -0.604 0.000 2.085 417 F HA -0.195 4.334 4.527 0.003 0.000 0.299 417 F C 2.812 178.341 175.800 -0.452 0.000 1.096 417 F CA 3.522 60.841 58.000 -1.136 0.000 1.227 417 F CB -0.719 37.907 39.000 -0.622 0.000 0.983 417 F HN 0.467 nan 8.300 nan 0.000 0.482 418 T N -3.257 111.100 114.554 -0.328 0.000 2.962 418 T HA -0.132 4.220 4.350 0.003 0.000 0.270 418 T C 1.779 176.343 174.700 -0.226 0.000 1.088 418 T CA 1.562 63.460 62.100 -0.337 0.000 1.127 418 T CB -1.146 67.709 68.868 -0.023 0.000 0.883 418 T HN 0.373 nan 8.240 nan 0.000 0.493 419 T N 1.416 115.901 114.554 -0.114 0.000 2.777 419 T HA 0.096 4.447 4.350 0.003 0.000 0.266 419 T C 2.310 176.978 174.700 -0.052 0.000 1.040 419 T CA 1.177 63.263 62.100 -0.023 0.000 1.141 419 T CB -0.977 67.931 68.868 0.066 0.000 0.868 419 T HN 0.588 nan 8.240 nan 0.000 0.444 420 G N 1.213 109.977 108.800 -0.061 0.000 2.404 420 G HA2 0.012 3.974 3.960 0.003 0.000 0.215 420 G HA3 0.012 3.974 3.960 0.003 0.000 0.215 420 G C 1.873 176.663 174.900 -0.185 0.000 1.174 420 G CA 0.776 45.857 45.100 -0.031 0.000 0.780 420 G HN 0.567 nan 8.290 nan 0.000 0.537 421 A N 0.334 122.884 122.820 -0.451 0.000 1.940 421 A HA -0.036 4.286 4.320 0.003 0.000 0.219 421 A C 2.512 179.962 177.584 -0.222 0.000 1.176 421 A CA 2.476 54.219 52.037 -0.490 0.000 0.631 421 A CB -0.964 17.427 19.000 -1.015 0.000 0.814 421 A HN 0.306 nan 8.150 nan 0.000 0.446 422 T N 0.127 114.579 114.554 -0.170 0.000 2.652 422 T HA -0.175 4.177 4.350 0.003 0.000 0.267 422 T C 1.849 176.520 174.700 -0.047 0.000 1.039 422 T CA 1.589 63.650 62.100 -0.065 0.000 1.153 422 T CB -0.460 68.393 68.868 -0.025 0.000 0.863 422 T HN 0.374 nan 8.240 nan 0.000 0.428 423 L N 1.328 122.523 121.223 -0.047 0.000 1.990 423 L HA -0.032 4.310 4.340 0.003 0.000 0.213 423 L C 2.602 179.522 176.870 0.085 0.000 1.072 423 L CA 2.346 57.165 54.840 -0.035 0.000 0.755 423 L CB -1.202 40.878 42.059 0.035 0.000 0.889 423 L HN 0.305 nan 8.230 nan 0.000 0.432 424 G N -1.264 107.598 108.800 0.103 0.000 2.446 424 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 424 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 424 G C 1.586 176.657 174.900 0.285 0.000 1.168 424 G CA 0.919 46.160 45.100 0.235 0.000 0.771 424 G HN 0.683 nan 8.290 nan 0.000 0.551 425 A N 0.901 123.766 122.820 0.075 0.000 1.972 425 A HA 0.329 4.651 4.320 0.003 0.000 0.219 425 A C 2.751 180.347 177.584 0.021 0.000 1.169 425 A CA 2.119 54.159 52.037 0.006 0.000 0.635 425 A CB -0.573 18.406 19.000 -0.035 0.000 0.810 425 A HN 0.759 nan 8.150 nan 0.000 0.446 426 A N -1.281 121.548 122.820 0.016 0.000 1.929 426 A HA 0.129 4.451 4.320 0.003 0.000 0.216 426 A C 1.872 179.453 177.584 -0.005 0.000 1.176 426 A CA 1.197 53.211 52.037 -0.038 0.000 0.628 426 A CB -0.626 18.302 19.000 -0.120 0.000 0.816 426 A HN 0.405 nan 8.150 nan 0.000 0.444 427 F N 0.396 120.403 119.950 0.095 0.000 2.102 427 F HA -0.111 4.418 4.527 0.003 0.000 0.298 427 F C 2.820 178.680 175.800 0.100 0.000 1.105 427 F CA 1.010 59.070 58.000 0.099 0.000 1.239 427 F CB -0.761 38.349 39.000 0.183 0.000 0.991 427 F HN 0.256 nan 8.300 nan 0.000 0.474 428 A N -0.161 122.812 122.820 0.254 0.000 1.877 428 A HA -0.065 4.257 4.320 0.003 0.000 0.216 428 A C 2.414 179.950 177.584 -0.079 0.000 1.186 428 A CA 1.845 53.793 52.037 -0.148 0.000 0.620 428 A CB -1.379 17.336 19.000 -0.476 0.000 0.822 428 A HN 0.311 nan 8.150 nan 0.000 0.443 429 A N -0.473 122.322 122.820 -0.043 0.000 1.933 429 A HA -0.205 4.117 4.320 0.003 0.000 0.218 429 A C 2.047 179.627 177.584 -0.006 0.000 1.175 429 A CA 1.814 53.828 52.037 -0.038 0.000 0.628 429 A CB -0.548 18.434 19.000 -0.029 0.000 0.814 429 A HN 0.672 nan 8.150 nan 0.000 0.444 430 E N -0.172 120.044 120.200 0.027 0.000 2.110 430 E HA -0.221 4.131 4.350 0.003 0.000 0.193 430 E C 1.794 178.420 176.600 0.042 0.000 0.988 430 E CA 1.379 57.804 56.400 0.042 0.000 0.804 430 E CB -0.100 29.642 29.700 0.069 0.000 0.745 430 E HN 0.771 nan 8.360 nan 0.000 0.458 431 E N -0.120 120.107 120.200 0.045 0.000 2.208 431 E HA -0.091 4.260 4.350 0.003 0.000 0.193 431 E C 2.011 178.612 176.600 0.001 0.000 0.988 431 E CA 0.673 57.092 56.400 0.031 0.000 0.828 431 E CB 0.153 29.878 29.700 0.042 0.000 0.763 431 E HN 0.365 nan 8.360 nan 0.000 0.478 432 I N 0.233 120.792 120.570 -0.018 0.000 2.429 432 I HA -0.036 4.136 4.170 0.003 0.000 0.247 432 I C 0.495 176.605 176.117 -0.012 0.000 1.099 432 I CA 0.519 61.803 61.300 -0.027 0.000 1.422 432 I CB 0.538 38.509 38.000 -0.049 0.000 1.112 432 I HN -0.047 nan 8.210 nan 0.000 0.430 433 D N -0.594 119.801 120.400 -0.008 0.000 2.369 433 D HA 0.135 4.777 4.640 0.003 0.000 0.212 433 D C -2.316 173.987 176.300 0.004 0.000 1.326 433 D CA -1.367 52.632 54.000 -0.002 0.000 0.933 433 D CB 1.496 42.291 40.800 -0.008 0.000 1.516 433 D HN -0.218 nan 8.370 nan 0.000 0.557 434 P HA -0.074 nan 4.420 nan 0.000 0.226 434 P C 0.909 178.218 177.300 0.014 0.000 1.146 434 P CA 0.704 63.814 63.100 0.017 0.000 0.773 434 P CB 0.369 32.082 31.700 0.023 0.000 0.772 435 K N -0.614 119.791 120.400 0.009 0.000 2.400 435 K HA 0.078 4.400 4.320 0.003 0.000 0.194 435 K C 0.634 177.236 176.600 0.004 0.000 1.033 435 K CA 0.277 56.569 56.287 0.008 0.000 1.021 435 K CB -0.072 32.429 32.500 0.003 0.000 0.808 435 K HN 0.276 nan 8.250 nan 0.000 0.505 436 K N 1.959 122.359 120.400 -0.001 0.000 2.412 436 K HA 0.073 4.395 4.320 0.003 0.000 0.281 436 K C 0.151 176.758 176.600 0.012 0.000 1.027 436 K CA 0.247 56.529 56.287 -0.008 0.000 0.989 436 K CB 0.572 33.063 32.500 -0.016 0.000 0.935 436 K HN 0.004 nan 8.250 nan 0.000 0.475 437 R N 1.368 121.872 120.500 0.007 0.000 2.536 437 R HA 0.416 4.758 4.340 0.003 0.000 0.279 437 R C -0.695 175.640 176.300 0.058 0.000 1.001 437 R CA -0.889 55.249 56.100 0.063 0.000 1.027 437 R CB 1.200 31.515 30.300 0.025 0.000 1.096 437 R HN 0.214 nan 8.270 nan 0.000 0.502 438 V N 4.194 124.190 119.914 0.137 0.000 2.407 438 V HA 0.406 4.528 4.120 0.003 0.000 0.291 438 V C -0.345 175.884 176.094 0.225 0.000 1.018 438 V CA -0.596 61.777 62.300 0.122 0.000 0.842 438 V CB 1.560 33.427 31.823 0.074 0.000 0.996 438 V HN 0.607 nan 8.190 nan 0.000 0.426 439 I N 5.974 126.667 120.570 0.204 0.000 2.410 439 I HA 0.464 4.636 4.170 0.003 0.000 0.286 439 I C -0.824 175.472 176.117 0.297 0.000 1.009 439 I CA -0.583 60.900 61.300 0.305 0.000 1.111 439 I CB 1.834 40.007 38.000 0.289 0.000 1.262 439 I HN 0.440 nan 8.210 nan 0.000 0.443 440 L N 7.320 128.714 121.223 0.285 0.000 2.322 440 L HA 0.610 4.952 4.340 0.003 0.000 0.281 440 L C -1.580 175.380 176.870 0.150 0.000 1.014 440 L CA 0.081 55.063 54.840 0.236 0.000 0.815 440 L CB 1.066 43.219 42.059 0.157 0.000 1.247 440 L HN 0.266 nan 8.230 nan 0.000 0.421 441 F N 6.439 126.579 119.950 0.317 0.000 2.375 441 F HA 0.575 5.104 4.527 0.003 0.000 0.361 441 F C -0.061 175.906 175.800 0.277 0.000 1.117 441 F CA -0.259 57.949 58.000 0.348 0.000 1.037 441 F CB 1.433 40.691 39.000 0.430 0.000 1.192 441 F HN 0.376 nan 8.300 nan 0.000 0.452 442 I N 2.219 122.989 120.570 0.334 0.000 2.647 442 I HA 0.681 4.853 4.170 0.003 0.000 0.295 442 I C 0.109 176.351 176.117 0.208 0.000 1.078 442 I CA -0.551 60.892 61.300 0.238 0.000 1.048 442 I CB 1.617 39.709 38.000 0.155 0.000 1.239 442 I HN 0.593 nan 8.210 nan 0.000 0.421 443 G N 3.846 112.759 108.800 0.190 0.000 2.527 443 G HA2 0.091 4.053 3.960 0.003 0.000 0.248 443 G HA3 0.091 4.053 3.960 0.003 0.000 0.248 443 G C 0.630 175.578 174.900 0.080 0.000 1.231 443 G CA 0.131 45.323 45.100 0.154 0.000 0.838 443 G HN 0.819 nan 8.290 nan 0.000 0.570 444 D N 0.950 121.372 120.400 0.036 0.000 2.123 444 D HA -0.138 4.504 4.640 0.003 0.000 0.196 444 D C 2.205 178.509 176.300 0.006 0.000 0.992 444 D CA 1.576 55.567 54.000 -0.015 0.000 0.833 444 D CB -0.978 39.846 40.800 0.041 0.000 0.954 444 D HN 0.476 nan 8.370 nan 0.000 0.455 445 G N 0.179 109.039 108.800 0.101 0.000 2.421 445 G HA2 -0.257 3.705 3.960 0.003 0.000 0.216 445 G HA3 -0.257 3.705 3.960 0.003 0.000 0.216 445 G C 1.867 176.885 174.900 0.197 0.000 1.171 445 G CA 1.282 46.538 45.100 0.260 0.000 0.775 445 G HN 0.379 nan 8.290 nan 0.000 0.543 446 S N 0.386 116.172 115.700 0.143 0.000 2.382 446 S HA -0.105 4.367 4.470 0.003 0.000 0.228 446 S C 2.155 176.817 174.600 0.103 0.000 1.027 446 S CA 1.048 59.312 58.200 0.106 0.000 0.991 446 S CB -0.293 62.969 63.200 0.103 0.000 0.823 446 S HN 0.241 nan 8.310 nan 0.000 0.469 447 L N 2.214 123.489 121.223 0.087 0.000 2.079 447 L HA -0.167 4.175 4.340 0.003 0.000 0.210 447 L C 2.189 179.151 176.870 0.153 0.000 1.081 447 L CA 1.740 56.654 54.840 0.123 0.000 0.752 447 L CB -0.759 41.369 42.059 0.115 0.000 0.896 447 L HN 0.312 nan 8.230 nan 0.000 0.433 448 Q N -1.146 118.646 119.800 -0.014 0.000 2.170 448 Q HA -0.206 4.136 4.340 0.003 0.000 0.203 448 Q C 2.106 178.250 176.000 0.240 0.000 0.976 448 Q CA 1.446 57.224 55.803 -0.043 0.000 0.858 448 Q CB -0.257 28.244 28.738 -0.396 0.000 0.907 448 Q HN 0.432 nan 8.270 nan 0.000 0.433 449 L N -0.103 121.233 121.223 0.189 0.000 2.217 449 L HA -0.087 4.255 4.340 0.003 0.000 0.211 449 L C 1.881 178.894 176.870 0.240 0.000 1.107 449 L CA 1.709 56.677 54.840 0.213 0.000 0.783 449 L CB -0.148 42.027 42.059 0.193 0.000 0.919 449 L HN 0.300 nan 8.230 nan 0.000 0.442 450 T N -6.671 108.030 114.554 0.245 0.000 3.332 450 T HA 0.123 4.474 4.350 0.003 0.000 0.304 450 T C 1.263 176.091 174.700 0.212 0.000 0.971 450 T CA 0.246 62.485 62.100 0.231 0.000 0.954 450 T CB -0.308 68.716 68.868 0.259 0.000 1.175 450 T HN -0.113 nan 8.240 nan 0.000 0.519 451 V N 2.667 122.755 119.914 0.291 0.000 2.453 451 V HA -0.254 3.867 4.120 0.003 0.000 0.252 451 V C 2.772 179.012 176.094 0.243 0.000 1.068 451 V CA 2.662 65.179 62.300 0.361 0.000 1.070 451 V CB -0.399 31.785 31.823 0.602 0.000 0.664 451 V HN 0.749 nan 8.190 nan 0.000 0.461 452 Q N -0.565 119.284 119.800 0.082 0.000 2.364 452 Q HA -0.252 4.090 4.340 0.003 0.000 0.209 452 Q C 1.763 177.589 176.000 -0.291 0.000 0.977 452 Q CA 1.912 57.542 55.803 -0.287 0.000 0.885 452 Q CB -0.529 28.090 28.738 -0.199 0.000 0.941 452 Q HN 0.637 nan 8.270 nan 0.000 0.464 453 E N 1.109 121.267 120.200 -0.070 0.000 2.409 453 E HA 0.033 4.385 4.350 0.003 0.000 0.198 453 E C 1.752 178.329 176.600 -0.039 0.000 1.024 453 E CA 0.323 56.701 56.400 -0.037 0.000 0.861 453 E CB -0.343 29.378 29.700 0.034 0.000 0.788 453 E HN 0.500 nan 8.360 nan 0.000 0.521 454 I N -0.304 120.252 120.570 -0.022 0.000 2.264 454 I HA -0.322 3.850 4.170 0.003 0.000 0.248 454 I C 2.370 178.472 176.117 -0.025 0.000 1.111 454 I CA 1.206 62.534 61.300 0.046 0.000 1.382 454 I CB -0.400 37.744 38.000 0.239 0.000 1.060 454 I HN 0.123 nan 8.210 nan 0.000 0.418 455 S N 0.398 115.935 115.700 -0.272 0.000 2.374 455 S HA -0.242 4.230 4.470 0.003 0.000 0.227 455 S C 2.042 176.606 174.600 -0.061 0.000 1.037 455 S CA 2.474 60.532 58.200 -0.237 0.000 1.024 455 S CB -0.402 62.524 63.200 -0.458 0.000 0.861 455 S HN 0.488 nan 8.310 nan 0.000 0.456 456 T N 2.067 116.610 114.554 -0.019 0.000 2.951 456 T HA 0.074 4.426 4.350 0.003 0.000 0.268 456 T C 1.798 176.580 174.700 0.138 0.000 1.073 456 T CA 1.353 63.520 62.100 0.112 0.000 1.134 456 T CB -0.259 68.700 68.868 0.151 0.000 0.884 456 T HN 0.436 nan 8.240 nan 0.000 0.479 457 M N 0.454 120.074 119.600 0.033 0.000 2.117 457 M HA 0.036 4.518 4.480 0.003 0.000 0.262 457 M C 2.158 178.469 176.300 0.018 0.000 1.065 457 M CA 1.634 56.921 55.300 -0.022 0.000 1.114 457 M CB -0.613 31.966 32.600 -0.036 0.000 1.361 457 M HN 0.183 nan 8.290 nan 0.000 0.408 458 I N 0.397 120.981 120.570 0.023 0.000 2.179 458 I HA -0.306 3.866 4.170 0.003 0.000 0.242 458 I C 2.718 178.843 176.117 0.012 0.000 1.088 458 I CA 1.459 62.769 61.300 0.017 0.000 1.357 458 I CB -0.516 37.495 38.000 0.018 0.000 1.051 458 I HN 0.346 nan 8.210 nan 0.000 0.409 459 R N 0.154 120.659 120.500 0.009 0.000 2.148 459 R HA -0.168 4.174 4.340 0.003 0.000 0.227 459 R C 1.424 177.613 176.300 -0.184 0.000 1.103 459 R CA 1.339 57.384 56.100 -0.092 0.000 0.983 459 R CB -0.564 29.667 30.300 -0.115 0.000 0.874 459 R HN 0.375 nan 8.270 nan 0.000 0.451 460 W N 0.655 121.959 121.300 0.007 0.000 3.220 460 W HA 0.369 5.031 4.660 0.003 0.000 0.328 460 W C 0.646 177.155 176.519 -0.015 0.000 1.205 460 W CA 0.369 57.732 57.345 0.030 0.000 1.773 460 W CB 0.818 30.317 29.460 0.066 0.000 1.086 460 W HN 0.393 nan 8.180 nan 0.000 0.622 461 G N 1.622 110.493 108.800 0.118 0.000 2.249 461 G HA2 -0.322 3.640 3.960 0.003 0.000 0.273 461 G HA3 -0.322 3.640 3.960 0.003 0.000 0.273 461 G C 0.022 174.948 174.900 0.044 0.000 1.036 461 G CA -0.130 45.009 45.100 0.066 0.000 0.824 461 G HN 0.182 nan 8.290 nan 0.000 0.504 462 L N -1.150 120.076 121.223 0.006 0.000 2.417 462 L HA 0.452 4.794 4.340 0.003 0.000 0.268 462 L C 1.105 177.939 176.870 -0.060 0.000 1.158 462 L CA -0.107 54.694 54.840 -0.065 0.000 0.819 462 L CB 0.943 42.886 42.059 -0.192 0.000 1.112 462 L HN 0.098 nan 8.230 nan 0.000 0.458 463 K N 2.205 122.565 120.400 -0.066 0.000 3.167 463 K HA 0.267 4.588 4.320 0.003 0.000 0.208 463 K C -2.412 174.109 176.600 -0.133 0.000 1.159 463 K CA -1.291 54.936 56.287 -0.101 0.000 1.018 463 K CB 0.368 32.810 32.500 -0.096 0.000 0.927 463 K HN 0.340 nan 8.250 nan 0.000 0.476 464 P HA -0.030 nan 4.420 nan 0.000 0.274 464 P C -0.801 176.444 177.300 -0.091 0.000 1.246 464 P CA -0.140 62.960 63.100 0.000 0.000 0.795 464 P CB 0.527 32.240 31.700 0.023 0.000 1.006 465 Y N 0.455 120.745 120.300 -0.016 0.000 2.425 465 Y HA 0.283 4.835 4.550 0.003 0.000 0.347 465 Y C 0.622 176.478 175.900 -0.073 0.000 0.976 465 Y CA -0.165 57.883 58.100 -0.086 0.000 1.190 465 Y CB 0.251 38.755 38.460 0.074 0.000 1.136 465 Y HN 0.032 nan 8.280 nan 0.000 0.517 466 L N 5.690 126.867 121.223 -0.077 0.000 2.287 466 L HA 0.371 4.713 4.340 0.003 0.000 0.280 466 L C -0.954 175.826 176.870 -0.150 0.000 1.055 466 L CA -0.320 54.496 54.840 -0.041 0.000 0.863 466 L CB -0.061 41.988 42.059 -0.017 0.000 1.245 466 L HN 0.492 nan 8.230 nan 0.000 0.432 467 F N 2.451 122.282 119.950 -0.197 0.000 2.421 467 F HA 0.327 4.856 4.527 0.003 0.000 0.358 467 F C 0.344 176.068 175.800 -0.127 0.000 1.115 467 F CA -0.553 57.281 58.000 -0.277 0.000 1.160 467 F CB 1.327 39.811 39.000 -0.860 0.000 1.123 467 F HN 0.053 nan 8.300 nan 0.000 0.508 468 V N 5.662 125.631 119.914 0.091 0.000 2.384 468 V HA 0.267 4.389 4.120 0.003 0.000 0.287 468 V C 0.011 176.148 176.094 0.073 0.000 1.020 468 V CA -0.825 61.488 62.300 0.022 0.000 0.850 468 V CB 1.569 33.284 31.823 -0.180 0.000 0.987 468 V HN 0.522 nan 8.190 nan 0.000 0.436 469 L N 4.868 126.171 121.223 0.133 0.000 2.312 469 L HA 0.376 4.718 4.340 0.003 0.000 0.287 469 L C 0.427 177.349 176.870 0.086 0.000 1.091 469 L CA -0.142 54.798 54.840 0.167 0.000 0.846 469 L CB 0.352 42.562 42.059 0.252 0.000 1.219 469 L HN 0.586 nan 8.230 nan 0.000 0.439 470 N N 3.723 122.468 118.700 0.074 0.000 2.469 470 N HA 0.043 4.785 4.740 0.003 0.000 0.239 470 N C 0.089 175.637 175.510 0.063 0.000 1.053 470 N CA -0.269 52.829 53.050 0.079 0.000 0.937 470 N CB 0.527 39.094 38.487 0.133 0.000 1.163 470 N HN 0.539 nan 8.380 nan 0.000 0.509 471 N N 1.721 120.444 118.700 0.038 0.000 2.282 471 N HA 0.095 4.837 4.740 0.003 0.000 0.240 471 N C -0.587 174.885 175.510 -0.062 0.000 1.182 471 N CA -0.448 52.596 53.050 -0.010 0.000 0.874 471 N CB 0.088 38.572 38.487 -0.006 0.000 1.126 471 N HN 0.294 nan 8.380 nan 0.000 0.516 472 D N -0.332 120.045 120.400 -0.037 0.000 2.737 472 D HA -0.054 4.588 4.640 0.003 0.000 0.238 472 D C 0.395 176.613 176.300 -0.136 0.000 1.157 472 D CA 1.871 55.826 54.000 -0.075 0.000 0.694 472 D CB -1.262 39.489 40.800 -0.083 0.000 1.021 472 D HN 0.878 nan 8.370 nan 0.000 0.420 473 G N -0.233 108.487 108.800 -0.132 0.000 2.315 473 G HA2 0.054 4.016 3.960 0.003 0.000 0.296 473 G HA3 0.054 4.016 3.960 0.003 0.000 0.296 473 G C -1.149 173.720 174.900 -0.051 0.000 1.289 473 G CA -0.502 44.468 45.100 -0.218 0.000 0.996 473 G HN 0.153 nan 8.290 nan 0.000 0.487 474 Y N 1.644 121.931 120.300 -0.022 0.000 2.632 474 Y HA 0.443 4.995 4.550 0.003 0.000 0.336 474 Y C 2.084 177.985 175.900 0.002 0.000 1.237 474 Y CA 0.033 58.139 58.100 0.011 0.000 1.595 474 Y CB 0.263 38.753 38.460 0.049 0.000 1.508 474 Y HN 0.702 nan 8.280 nan 0.000 0.480 475 T N 1.415 116.041 114.554 0.120 0.000 2.746 475 T HA -0.224 4.128 4.350 0.003 0.000 0.267 475 T C 2.109 176.853 174.700 0.073 0.000 1.039 475 T CA 1.726 63.856 62.100 0.051 0.000 1.142 475 T CB -0.194 68.682 68.868 0.013 0.000 0.866 475 T HN 0.706 nan 8.240 nan 0.000 0.444 476 I N 0.526 121.131 120.570 0.057 0.000 2.151 476 I HA -0.183 3.989 4.170 0.003 0.000 0.243 476 I C 2.418 178.558 176.117 0.038 0.000 1.080 476 I CA 1.918 63.213 61.300 -0.009 0.000 1.339 476 I CB -0.192 37.787 38.000 -0.035 0.000 1.039 476 I HN 0.282 nan 8.210 nan 0.000 0.409 477 E N 1.062 121.327 120.200 0.108 0.000 2.077 477 E HA -0.259 4.093 4.350 0.003 0.000 0.193 477 E C 2.127 178.840 176.600 0.187 0.000 0.989 477 E CA 1.332 57.829 56.400 0.161 0.000 0.800 477 E CB -0.339 29.502 29.700 0.234 0.000 0.746 477 E HN 0.601 nan 8.360 nan 0.000 0.452 478 K N 0.564 121.073 120.400 0.181 0.000 2.103 478 K HA -0.076 4.246 4.320 0.003 0.000 0.207 478 K C 2.294 178.991 176.600 0.163 0.000 1.048 478 K CA 0.873 57.275 56.287 0.191 0.000 0.930 478 K CB -0.154 32.489 32.500 0.238 0.000 0.716 478 K HN 0.106 nan 8.250 nan 0.000 0.444 479 L N 0.450 121.746 121.223 0.122 0.000 2.313 479 L HA -0.066 4.275 4.340 0.003 0.000 0.214 479 L C 2.140 179.033 176.870 0.039 0.000 1.119 479 L CA 0.605 55.480 54.840 0.058 0.000 0.809 479 L CB -0.239 41.821 42.059 0.001 0.000 0.933 479 L HN 0.160 nan 8.230 nan 0.000 0.449 480 I N -1.612 119.001 120.570 0.073 0.000 2.235 480 I HA -0.131 4.040 4.170 0.003 0.000 0.241 480 I C 0.754 176.988 176.117 0.194 0.000 1.085 480 I CA 0.848 62.211 61.300 0.106 0.000 1.378 480 I CB 0.144 38.213 38.000 0.115 0.000 1.076 480 I HN 0.243 nan 8.210 nan 0.000 0.415 481 H N -0.849 118.282 119.070 0.100 0.000 3.140 481 H HA 0.419 4.977 4.556 0.003 0.000 0.336 481 H C -0.204 175.231 175.328 0.177 0.000 1.142 481 H CA -0.160 55.960 56.048 0.120 0.000 1.308 481 H CB 1.262 31.096 29.762 0.120 0.000 1.970 481 H HN 0.227 nan 8.280 nan 0.000 0.521 482 G N 5.292 113.906 108.800 -0.310 0.000 2.417 482 G HA2 -0.189 3.773 3.960 0.003 0.000 0.291 482 G HA3 -0.189 3.773 3.960 0.003 0.000 0.291 482 G C -1.751 173.111 174.900 -0.064 0.000 1.094 482 G CA -0.091 44.902 45.100 -0.178 0.000 1.146 482 G HN 0.583 nan 8.290 nan 0.000 0.519 483 P HA -0.081 nan 4.420 nan 0.000 0.219 483 P C 1.105 178.526 177.300 0.202 0.000 1.146 483 P CA 1.319 64.515 63.100 0.160 0.000 0.808 483 P CB 0.152 31.868 31.700 0.027 0.000 0.779 484 K N -1.325 119.097 120.400 0.037 0.000 2.438 484 K HA 0.350 4.671 4.320 0.003 0.000 0.205 484 K C 0.574 177.104 176.600 -0.116 0.000 1.033 484 K CA -0.328 55.965 56.287 0.010 0.000 1.089 484 K CB 0.967 33.479 32.500 0.020 0.000 0.857 484 K HN -0.008 nan 8.250 nan 0.000 0.522 485 A N 1.384 124.058 122.820 -0.244 0.000 2.477 485 A HA 0.026 4.348 4.320 0.003 0.000 0.246 485 A C 1.123 178.420 177.584 -0.478 0.000 1.078 485 A CA -0.110 51.638 52.037 -0.483 0.000 0.770 485 A CB 0.468 18.874 19.000 -0.990 0.000 1.011 485 A HN 0.111 nan 8.150 nan 0.000 0.494 486 Q N 0.965 120.567 119.800 -0.330 0.000 2.291 486 Q HA -0.169 4.173 4.340 0.003 0.000 0.205 486 Q C 1.507 177.447 176.000 -0.099 0.000 0.970 486 Q CA 1.902 57.609 55.803 -0.160 0.000 0.876 486 Q CB -0.365 28.338 28.738 -0.059 0.000 0.935 486 Q HN 1.051 nan 8.270 nan 0.000 0.455 487 Y N -0.957 119.375 120.300 0.053 0.000 2.497 487 Y HA 0.045 4.597 4.550 0.003 0.000 0.292 487 Y C 1.166 177.138 175.900 0.120 0.000 1.137 487 Y CA 0.547 58.699 58.100 0.087 0.000 1.285 487 Y CB -0.572 37.955 38.460 0.112 0.000 0.991 487 Y HN 0.002 nan 8.280 nan 0.000 0.556 488 N N 0.196 118.924 118.700 0.047 0.000 2.336 488 N HA -0.001 4.741 4.740 0.003 0.000 0.189 488 N C -0.239 175.149 175.510 -0.203 0.000 1.113 488 N CA 0.297 53.419 53.050 0.120 0.000 0.858 488 N CB 0.104 38.660 38.487 0.116 0.000 0.970 488 N HN 0.450 nan 8.380 nan 0.000 0.471 489 E N 0.658 120.723 120.200 -0.225 0.000 2.250 489 E HA 0.396 4.748 4.350 0.003 0.000 0.269 489 E C 0.471 176.866 176.600 -0.342 0.000 1.018 489 E CA -0.575 55.664 56.400 -0.268 0.000 0.873 489 E CB 2.095 31.700 29.700 -0.159 0.000 1.134 489 E HN 0.169 nan 8.360 nan 0.000 0.403 490 I N -1.966 118.412 120.570 -0.320 0.000 2.934 490 I HA 0.402 4.574 4.170 0.003 0.000 0.306 490 I C -0.308 175.709 176.117 -0.166 0.000 1.110 490 I CA -1.443 59.678 61.300 -0.298 0.000 1.019 490 I CB 1.975 39.721 38.000 -0.423 0.000 1.227 490 I HN 0.140 nan 8.210 nan 0.000 0.434 491 Q N 2.507 122.247 119.800 -0.101 0.000 2.330 491 Q HA 0.382 4.724 4.340 0.003 0.000 0.279 491 Q C -0.072 175.916 176.000 -0.021 0.000 1.024 491 Q CA 0.424 56.238 55.803 0.018 0.000 0.900 491 Q CB 1.135 29.986 28.738 0.188 0.000 1.221 491 Q HN 0.896 nan 8.270 nan 0.000 0.396 492 G N 4.109 112.941 108.800 0.053 0.000 2.351 492 G HA2 0.313 4.275 3.960 0.003 0.000 0.287 492 G HA3 0.313 4.275 3.960 0.003 0.000 0.287 492 G C -1.194 173.822 174.900 0.193 0.000 1.159 492 G CA -0.554 44.569 45.100 0.039 0.000 0.929 492 G HN 0.485 nan 8.290 nan 0.000 0.435 493 W N 0.786 121.943 121.300 -0.238 0.000 2.436 493 W HA 0.362 5.024 4.660 0.003 0.000 0.347 493 W C -0.079 176.179 176.519 -0.435 0.000 1.136 493 W CA -1.480 55.675 57.345 -0.317 0.000 1.286 493 W CB 1.246 30.512 29.460 -0.323 0.000 1.253 493 W HN 0.390 nan 8.180 nan 0.000 0.617 494 D N 0.679 121.030 120.400 -0.081 0.000 2.494 494 D HA 0.077 4.719 4.640 0.003 0.000 0.217 494 D C 1.066 177.324 176.300 -0.070 0.000 1.153 494 D CA 0.140 54.081 54.000 -0.099 0.000 0.954 494 D CB -0.091 40.662 40.800 -0.078 0.000 1.034 494 D HN 0.381 nan 8.370 nan 0.000 0.518 495 H N 2.085 121.222 119.070 0.112 0.000 2.319 495 H HA -0.083 4.475 4.556 0.003 0.000 0.299 495 H C 1.791 177.135 175.328 0.027 0.000 1.092 495 H CA 1.237 57.349 56.048 0.107 0.000 1.302 495 H CB 0.330 30.162 29.762 0.117 0.000 1.373 495 H HN 0.359 nan 8.280 nan 0.000 0.497 496 L N 0.687 121.989 121.223 0.131 0.000 2.362 496 L HA -0.104 4.238 4.340 0.003 0.000 0.219 496 L C 2.146 179.008 176.870 -0.012 0.000 1.134 496 L CA 0.967 55.840 54.840 0.056 0.000 0.807 496 L CB -0.360 41.729 42.059 0.051 0.000 0.927 496 L HN 0.379 nan 8.230 nan 0.000 0.447 497 S N -0.743 114.927 115.700 -0.050 0.000 2.562 497 S HA 0.020 4.491 4.470 0.003 0.000 0.221 497 S C 1.756 176.211 174.600 -0.242 0.000 0.975 497 S CA 0.063 58.188 58.200 -0.125 0.000 0.918 497 S CB -0.256 62.870 63.200 -0.123 0.000 0.772 497 S HN 0.369 nan 8.310 nan 0.000 0.531 498 L N 0.611 121.689 121.223 -0.241 0.000 2.017 498 L HA -0.072 4.270 4.340 0.003 0.000 0.208 498 L C 2.562 179.123 176.870 -0.515 0.000 1.073 498 L CA 1.322 55.886 54.840 -0.459 0.000 0.745 498 L CB -0.689 41.227 42.059 -0.238 0.000 0.894 498 L HN 0.320 nan 8.230 nan 0.000 0.432 499 L N -0.281 120.739 121.223 -0.338 0.000 1.989 499 L HA -0.158 4.184 4.340 0.003 0.000 0.211 499 L C -0.122 176.446 176.870 -0.503 0.000 1.071 499 L CA 1.540 56.130 54.840 -0.416 0.000 0.749 499 L CB -1.863 39.828 42.059 -0.613 0.000 0.890 499 L HN 0.241 nan 8.230 nan 0.000 0.431 500 P HA -0.142 nan 4.420 nan 0.000 0.217 500 P C 1.537 178.712 177.300 -0.207 0.000 1.150 500 P CA 1.550 64.469 63.100 -0.302 0.000 0.832 500 P CB -0.181 31.433 31.700 -0.144 0.000 0.787 501 T N -0.398 113.981 114.554 -0.293 0.000 2.759 501 T HA -0.096 4.256 4.350 0.003 0.000 0.269 501 T C 1.047 175.653 174.700 -0.157 0.000 1.042 501 T CA 1.180 63.101 62.100 -0.298 0.000 1.140 501 T CB -0.655 67.927 68.868 -0.476 0.000 0.864 501 T HN -0.006 nan 8.240 nan 0.000 0.455 502 F N 0.646 120.530 119.950 -0.110 0.000 2.773 502 F HA 0.408 4.936 4.527 0.003 0.000 0.304 502 F C 1.877 177.626 175.800 -0.085 0.000 1.129 502 F CA -0.678 57.271 58.000 -0.085 0.000 1.378 502 F CB -0.800 38.156 39.000 -0.074 0.000 1.095 502 F HN 0.275 nan 8.300 nan 0.000 0.565 503 G N 0.147 108.975 108.800 0.046 0.000 2.132 503 G HA2 -0.084 3.878 3.960 0.003 0.000 0.228 503 G HA3 -0.084 3.878 3.960 0.003 0.000 0.228 503 G C 0.448 175.341 174.900 -0.011 0.000 1.000 503 G CA -0.165 44.942 45.100 0.011 0.000 0.693 503 G HN 0.642 nan 8.290 nan 0.000 0.515 504 A N -0.534 122.238 122.820 -0.080 0.000 2.511 504 A HA 0.632 4.954 4.320 0.003 0.000 0.242 504 A C 1.202 178.828 177.584 0.071 0.000 1.069 504 A CA 1.434 53.422 52.037 -0.083 0.000 0.763 504 A CB 0.354 19.148 19.000 -0.344 0.000 1.001 504 A HN 0.491 nan 8.150 nan 0.000 0.498 505 K N 0.348 120.833 120.400 0.142 0.000 2.273 505 K HA 0.067 4.388 4.320 0.003 0.000 0.206 505 K C -0.317 176.403 176.600 0.200 0.000 1.072 505 K CA 0.562 56.944 56.287 0.158 0.000 0.953 505 K CB 0.280 32.820 32.500 0.067 0.000 1.043 505 K HN 0.751 nan 8.250 nan 0.000 0.477 506 D N 0.424 120.922 120.400 0.163 0.000 2.392 506 D HA 0.209 4.851 4.640 0.003 0.000 0.228 506 D C -1.380 175.012 176.300 0.153 0.000 1.074 506 D CA -0.450 53.599 54.000 0.082 0.000 0.838 506 D CB 0.426 41.241 40.800 0.026 0.000 1.067 506 D HN 0.093 nan 8.370 nan 0.000 0.511 507 Y N -0.078 120.188 120.300 -0.057 0.000 2.741 507 Y HA 0.579 5.131 4.550 0.003 0.000 0.339 507 Y C -1.575 174.273 175.900 -0.087 0.000 1.226 507 Y CA -1.115 56.940 58.100 -0.075 0.000 1.072 507 Y CB 0.859 39.279 38.460 -0.067 0.000 1.331 507 Y HN 0.134 nan 8.280 nan 0.000 0.453 508 E N 0.790 120.984 120.200 -0.010 0.000 2.317 508 E HA 0.597 4.949 4.350 0.003 0.000 0.270 508 E C -1.453 175.113 176.600 -0.056 0.000 0.885 508 E CA -1.249 55.061 56.400 -0.151 0.000 0.760 508 E CB 2.796 32.453 29.700 -0.071 0.000 1.227 508 E HN 0.743 nan 8.360 nan 0.000 0.434 509 T N -0.798 113.609 114.554 -0.245 0.000 2.887 509 T HA 0.560 4.912 4.350 0.003 0.000 0.288 509 T C -0.598 173.800 174.700 -0.503 0.000 1.021 509 T CA -0.895 61.093 62.100 -0.187 0.000 1.000 509 T CB 1.430 70.294 68.868 -0.007 0.000 1.034 509 T HN 0.394 nan 8.240 nan 0.000 0.467 510 H N 0.850 119.915 119.070 -0.009 0.000 2.930 510 H HA 0.554 5.111 4.556 0.003 0.000 0.371 510 H C -0.781 174.530 175.328 -0.029 0.000 1.169 510 H CA -0.754 55.272 56.048 -0.038 0.000 1.157 510 H CB 2.643 32.352 29.762 -0.087 0.000 1.789 510 H HN 0.652 nan 8.280 nan 0.000 0.547 511 R N 1.592 122.151 120.500 0.099 0.000 2.637 511 R HA 0.556 4.898 4.340 0.003 0.000 0.291 511 R C -1.200 175.140 176.300 0.067 0.000 0.963 511 R CA -0.875 55.272 56.100 0.078 0.000 0.901 511 R CB 1.517 31.855 30.300 0.063 0.000 1.160 511 R HN 0.433 nan 8.270 nan 0.000 0.457 512 V N 0.663 120.631 119.914 0.090 0.000 2.638 512 V HA 0.844 4.966 4.120 0.003 0.000 0.306 512 V C -0.465 175.701 176.094 0.120 0.000 1.052 512 V CA -0.119 62.244 62.300 0.106 0.000 0.885 512 V CB 1.624 33.539 31.823 0.152 0.000 0.999 512 V HN 0.919 nan 8.190 nan 0.000 0.424 513 A N 3.213 126.078 122.820 0.076 0.000 2.548 513 A HA 0.664 4.985 4.320 0.003 0.000 0.236 513 A C 0.867 178.446 177.584 -0.009 0.000 1.246 513 A CA 0.693 52.754 52.037 0.041 0.000 0.993 513 A CB 0.175 19.189 19.000 0.023 0.000 1.209 513 A HN 1.528 nan 8.150 nan 0.000 0.570 514 T N -4.839 109.708 114.554 -0.012 0.000 2.901 514 T HA 0.446 4.798 4.350 0.003 0.000 0.293 514 T C 0.838 175.453 174.700 -0.141 0.000 1.084 514 T CA 0.477 62.516 62.100 -0.102 0.000 1.008 514 T CB 1.183 70.000 68.868 -0.085 0.000 1.170 514 T HN -0.112 nan 8.240 nan 0.000 0.509 515 T N 1.117 115.449 114.554 -0.370 0.000 2.746 515 T HA 0.024 4.376 4.350 0.003 0.000 0.267 515 T C 2.253 176.913 174.700 -0.067 0.000 1.039 515 T CA 1.857 63.645 62.100 -0.520 0.000 1.142 515 T CB -0.998 67.311 68.868 -0.933 0.000 0.866 515 T HN 0.877 nan 8.240 nan 0.000 0.444 516 G N 1.335 110.099 108.800 -0.060 0.000 2.446 516 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 516 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 516 G C 1.453 176.379 174.900 0.044 0.000 1.168 516 G CA 0.873 45.982 45.100 0.014 0.000 0.771 516 G HN 0.519 nan 8.290 nan 0.000 0.551 517 E N -0.811 119.409 120.200 0.032 0.000 2.077 517 E HA -0.127 4.225 4.350 0.003 0.000 0.193 517 E C 2.034 178.658 176.600 0.040 0.000 0.989 517 E CA 0.727 57.140 56.400 0.022 0.000 0.800 517 E CB -0.233 29.481 29.700 0.022 0.000 0.746 517 E HN 0.612 nan 8.360 nan 0.000 0.452 518 W N 2.313 123.595 121.300 -0.030 0.000 2.354 518 W HA -0.209 4.453 4.660 0.003 0.000 0.315 518 W C 1.249 177.781 176.519 0.022 0.000 1.206 518 W CA 1.626 58.986 57.345 0.026 0.000 1.290 518 W CB -0.311 29.257 29.460 0.181 0.000 1.152 518 W HN 0.054 nan 8.180 nan 0.000 0.489 519 D N 0.207 120.830 120.400 0.370 0.000 2.117 519 D HA -0.198 4.443 4.640 0.003 0.000 0.197 519 D C 2.118 178.436 176.300 0.029 0.000 0.987 519 D CA 1.621 55.771 54.000 0.249 0.000 0.829 519 D CB -0.462 40.512 40.800 0.290 0.000 0.961 519 D HN 0.161 nan 8.370 nan 0.000 0.460 520 K N 0.277 120.669 120.400 -0.013 0.000 2.032 520 K HA -0.163 4.159 4.320 0.003 0.000 0.209 520 K C 2.155 178.643 176.600 -0.186 0.000 1.048 520 K CA 0.724 56.971 56.287 -0.067 0.000 0.927 520 K CB -0.275 32.194 32.500 -0.052 0.000 0.712 520 K HN 0.059 nan 8.250 nan 0.000 0.441 521 L N 1.154 122.166 121.223 -0.351 0.000 2.005 521 L HA -0.147 4.195 4.340 0.003 0.000 0.207 521 L C 2.401 178.755 176.870 -0.861 0.000 1.072 521 L CA 2.594 57.013 54.840 -0.700 0.000 0.744 521 L CB -1.019 40.480 42.059 -0.934 0.000 0.895 521 L HN 0.386 nan 8.230 nan 0.000 0.433 522 T N -3.847 110.252 114.554 -0.758 0.000 3.035 522 T HA -0.124 4.227 4.350 0.003 0.000 0.268 522 T C 1.681 176.399 174.700 0.030 0.000 1.109 522 T CA 1.167 62.957 62.100 -0.516 0.000 1.119 522 T CB -0.296 68.148 68.868 -0.706 0.000 0.900 522 T HN 0.523 nan 8.240 nan 0.000 0.503 523 Q N 0.773 120.570 119.800 -0.006 0.000 2.398 523 Q HA 0.141 4.483 4.340 0.003 0.000 0.204 523 Q C 0.361 176.423 176.000 0.104 0.000 0.932 523 Q CA 0.043 55.904 55.803 0.097 0.000 0.916 523 Q CB 0.050 28.833 28.738 0.076 0.000 1.024 523 Q HN 0.624 nan 8.270 nan 0.000 0.504 524 D N 1.048 121.485 120.400 0.062 0.000 2.493 524 D HA -0.094 4.548 4.640 0.003 0.000 0.240 524 D C 1.045 177.445 176.300 0.167 0.000 1.142 524 D CA 0.296 54.348 54.000 0.086 0.000 0.872 524 D CB 0.855 41.678 40.800 0.039 0.000 1.173 524 D HN -0.020 nan 8.370 nan 0.000 0.467 525 K N 1.976 122.449 120.400 0.122 0.000 2.044 525 K HA -0.207 4.115 4.320 0.003 0.000 0.210 525 K C 1.675 178.357 176.600 0.136 0.000 1.049 525 K CA 1.694 58.051 56.287 0.116 0.000 0.927 525 K CB -0.108 32.438 32.500 0.077 0.000 0.713 525 K HN 0.354 nan 8.250 nan 0.000 0.443 526 S N 0.132 115.911 115.700 0.132 0.000 2.356 526 S HA -0.110 4.361 4.470 0.003 0.000 0.223 526 S C 1.502 176.208 174.600 0.177 0.000 1.032 526 S CA 1.178 59.454 58.200 0.126 0.000 1.005 526 S CB -0.491 62.770 63.200 0.102 0.000 0.867 526 S HN 0.436 nan 8.310 nan 0.000 0.449 527 F N 3.135 123.130 119.950 0.076 0.000 2.192 527 F HA -0.146 4.383 4.527 0.003 0.000 0.301 527 F C 1.899 177.881 175.800 0.304 0.000 1.079 527 F CA 1.303 59.375 58.000 0.120 0.000 1.303 527 F CB -0.343 38.661 39.000 0.008 0.000 1.024 527 F HN 0.221 nan 8.300 nan 0.000 0.494 528 N N -0.105 118.791 118.700 0.326 0.000 2.494 528 N HA -0.106 4.636 4.740 0.003 0.000 0.182 528 N C -0.118 175.488 175.510 0.159 0.000 1.076 528 N CA 0.483 53.690 53.050 0.263 0.000 0.908 528 N CB -0.267 38.352 38.487 0.220 0.000 0.967 528 N HN 0.290 nan 8.380 nan 0.000 0.449 529 D N 1.241 121.717 120.400 0.127 0.000 2.256 529 D HA 0.013 4.655 4.640 0.003 0.000 0.250 529 D C 0.086 176.432 176.300 0.078 0.000 1.093 529 D CA -0.498 53.552 54.000 0.082 0.000 0.882 529 D CB 0.489 41.320 40.800 0.051 0.000 1.185 529 D HN 0.101 nan 8.370 nan 0.000 0.437 530 N N 2.165 120.910 118.700 0.076 0.000 3.303 530 N HA -0.045 4.697 4.740 0.003 0.000 0.304 530 N C 0.155 175.639 175.510 -0.043 0.000 1.302 530 N CA -0.241 52.821 53.050 0.020 0.000 1.213 530 N CB 0.126 38.672 38.487 0.097 0.000 1.481 530 N HN 0.244 nan 8.380 nan 0.000 0.546 531 S N -0.400 115.262 115.700 -0.064 0.000 2.501 531 S HA 0.019 4.491 4.470 0.003 0.000 0.220 531 S C 0.536 175.098 174.600 -0.063 0.000 0.997 531 S CA 0.071 58.245 58.200 -0.045 0.000 0.919 531 S CB -0.067 63.117 63.200 -0.027 0.000 0.778 531 S HN 0.708 nan 8.310 nan 0.000 0.523 532 K N -0.346 119.984 120.400 -0.117 0.000 2.607 532 K HA 0.484 4.806 4.320 0.003 0.000 0.287 532 K C -1.389 175.107 176.600 -0.173 0.000 0.996 532 K CA -0.994 55.232 56.287 -0.102 0.000 0.876 532 K CB 0.709 33.172 32.500 -0.062 0.000 1.496 532 K HN 0.095 nan 8.250 nan 0.000 0.415 533 I N 1.542 122.050 120.570 -0.103 0.000 2.648 533 I HA 0.122 4.294 4.170 0.003 0.000 0.284 533 I C -0.630 175.416 176.117 -0.119 0.000 1.153 533 I CA 0.028 61.252 61.300 -0.126 0.000 1.426 533 I CB 0.329 38.298 38.000 -0.052 0.000 1.381 533 I HN 0.537 nan 8.210 nan 0.000 0.571 534 R N 7.537 127.907 120.500 -0.217 0.000 2.686 534 R HA 0.546 4.888 4.340 0.003 0.000 0.283 534 R C -1.162 175.062 176.300 -0.126 0.000 0.978 534 R CA -0.903 55.104 56.100 -0.155 0.000 0.897 534 R CB 2.284 32.422 30.300 -0.270 0.000 1.192 534 R HN 0.608 nan 8.270 nan 0.000 0.457 535 M N 3.130 122.703 119.600 -0.046 0.000 2.311 535 M HA 0.476 4.958 4.480 0.003 0.000 0.325 535 M C -1.601 174.662 176.300 -0.062 0.000 1.061 535 M CA -0.806 54.453 55.300 -0.069 0.000 0.957 535 M CB 1.355 33.946 32.600 -0.014 0.000 1.646 535 M HN 0.540 nan 8.290 nan 0.000 0.434 536 I N 3.919 124.376 120.570 -0.187 0.000 2.382 536 I HA 0.298 4.470 4.170 0.003 0.000 0.285 536 I C -0.376 175.723 176.117 -0.031 0.000 1.007 536 I CA -0.211 60.995 61.300 -0.155 0.000 1.142 536 I CB 1.703 39.399 38.000 -0.506 0.000 1.289 536 I HN 0.635 nan 8.210 nan 0.000 0.453 537 E N 5.845 126.073 120.200 0.047 0.000 2.223 537 E HA 0.397 4.748 4.350 0.003 0.000 0.282 537 E C -1.196 175.484 176.600 0.134 0.000 1.046 537 E CA -0.427 56.026 56.400 0.087 0.000 0.857 537 E CB 0.955 30.727 29.700 0.119 0.000 1.055 537 E HN 0.389 nan 8.360 nan 0.000 0.409 538 V N 6.475 126.492 119.914 0.172 0.000 2.328 538 V HA 0.215 4.337 4.120 0.003 0.000 0.278 538 V C 0.036 176.221 176.094 0.153 0.000 1.021 538 V CA -0.718 61.718 62.300 0.226 0.000 0.838 538 V CB 1.181 33.212 31.823 0.347 0.000 0.999 538 V HN 0.761 nan 8.190 nan 0.000 0.447 539 M N 6.867 126.540 119.600 0.123 0.000 2.105 539 M HA 0.546 5.028 4.480 0.003 0.000 0.350 539 M C -0.704 175.629 176.300 0.055 0.000 1.308 539 M CA 0.082 55.431 55.300 0.081 0.000 1.108 539 M CB 0.516 33.154 32.600 0.062 0.000 1.622 539 M HN 0.417 nan 8.290 nan 0.000 0.468 540 L N 4.634 125.884 121.223 0.044 0.000 2.371 540 L HA 0.621 4.963 4.340 0.003 0.000 0.262 540 L C -2.216 174.658 176.870 0.006 0.000 1.006 540 L CA -1.963 52.892 54.840 0.024 0.000 0.818 540 L CB 2.574 44.656 42.059 0.039 0.000 1.354 540 L HN 0.415 nan 8.230 nan 0.000 0.415 541 P HA 0.082 nan 4.420 nan 0.000 0.272 541 P C 0.790 178.056 177.300 -0.056 0.000 1.223 541 P CA -0.439 62.653 63.100 -0.012 0.000 0.784 541 P CB 0.807 32.517 31.700 0.017 0.000 0.923 542 V N 0.982 120.809 119.914 -0.145 0.000 2.287 542 V HA -0.236 3.886 4.120 0.003 0.000 0.248 542 V C 1.393 177.203 176.094 -0.474 0.000 1.053 542 V CA 2.039 64.104 62.300 -0.392 0.000 1.027 542 V CB -1.041 30.393 31.823 -0.648 0.000 0.646 542 V HN 0.506 nan 8.190 nan 0.000 0.447 543 F N -0.783 119.170 119.950 0.005 0.000 2.664 543 F HA 0.330 4.859 4.527 0.003 0.000 0.303 543 F C 0.666 176.468 175.800 0.003 0.000 1.092 543 F CA -1.037 56.963 58.000 -0.001 0.000 1.305 543 F CB -0.143 38.850 39.000 -0.011 0.000 1.054 543 F HN 0.075 nan 8.300 nan 0.000 0.565 544 D N 1.601 122.071 120.400 0.117 0.000 2.383 544 D HA 0.507 5.149 4.640 0.003 0.000 0.252 544 D C -0.349 176.004 176.300 0.088 0.000 1.166 544 D CA 0.398 54.453 54.000 0.091 0.000 0.879 544 D CB 0.830 41.669 40.800 0.064 0.000 1.164 544 D HN 0.221 nan 8.370 nan 0.000 0.462 545 A N 3.875 126.745 122.820 0.083 0.000 2.604 545 A HA 0.593 4.915 4.320 0.003 0.000 0.295 545 A C -2.762 174.861 177.584 0.064 0.000 1.067 545 A CA -1.266 50.813 52.037 0.071 0.000 0.683 545 A CB 1.297 20.297 19.000 0.001 0.000 1.281 545 A HN 0.462 nan 8.150 nan 0.000 0.407 546 P HA 0.098 nan 4.420 nan 0.000 0.267 546 P C 0.335 177.623 177.300 -0.020 0.000 1.200 546 P CA 0.225 63.354 63.100 0.048 0.000 0.772 546 P CB 0.786 32.486 31.700 0.000 0.000 0.855 547 Q N 3.173 122.969 119.800 -0.006 0.000 2.152 547 Q HA -0.227 4.115 4.340 0.003 0.000 0.206 547 Q C 1.697 177.664 176.000 -0.055 0.000 0.985 547 Q CA 2.252 58.039 55.803 -0.027 0.000 0.863 547 Q CB -0.769 27.963 28.738 -0.011 0.000 0.904 547 Q HN 0.528 nan 8.270 nan 0.000 0.422 548 N N -0.109 118.568 118.700 -0.039 0.000 2.166 548 N HA -0.184 4.558 4.740 0.003 0.000 0.186 548 N C 1.631 177.073 175.510 -0.113 0.000 1.019 548 N CA 1.368 54.406 53.050 -0.020 0.000 0.856 548 N CB -0.820 37.698 38.487 0.052 0.000 0.993 548 N HN 0.323 nan 8.380 nan 0.000 0.426 549 L N 1.068 122.114 121.223 -0.295 0.000 2.056 549 L HA 0.012 4.354 4.340 0.003 0.000 0.207 549 L C 2.199 178.796 176.870 -0.454 0.000 1.078 549 L CA 1.047 55.404 54.840 -0.805 0.000 0.749 549 L CB -0.729 40.797 42.059 -0.888 0.000 0.901 549 L HN -0.004 nan 8.230 nan 0.000 0.433 550 V N 0.097 119.865 119.914 -0.244 0.000 2.332 550 V HA -0.269 3.853 4.120 0.003 0.000 0.248 550 V C 2.663 178.678 176.094 -0.132 0.000 1.055 550 V CA 1.976 64.186 62.300 -0.150 0.000 1.038 550 V CB -0.703 31.071 31.823 -0.082 0.000 0.651 550 V HN 0.483 nan 8.190 nan 0.000 0.450 551 E N -0.262 119.865 120.200 -0.121 0.000 2.046 551 E HA -0.232 4.119 4.350 0.003 0.000 0.190 551 E C 2.231 178.778 176.600 -0.089 0.000 0.982 551 E CA 1.281 57.631 56.400 -0.083 0.000 0.800 551 E CB -0.272 29.393 29.700 -0.059 0.000 0.756 551 E HN 0.588 nan 8.360 nan 0.000 0.449 552 Q N 1.182 120.902 119.800 -0.133 0.000 2.084 552 Q HA -0.087 4.255 4.340 0.003 0.000 0.202 552 Q C 1.983 177.918 176.000 -0.109 0.000 0.978 552 Q CA 1.904 57.644 55.803 -0.106 0.000 0.844 552 Q CB -0.465 28.202 28.738 -0.118 0.000 0.898 552 Q HN 0.223 nan 8.270 nan 0.000 0.426 553 A N 0.524 123.221 122.820 -0.204 0.000 1.917 553 A HA -0.278 4.044 4.320 0.003 0.000 0.219 553 A C 2.015 179.583 177.584 -0.028 0.000 1.182 553 A CA 2.021 53.985 52.037 -0.122 0.000 0.633 553 A CB -0.539 18.370 19.000 -0.151 0.000 0.819 553 A HN 0.437 nan 8.150 nan 0.000 0.448 554 K N -0.517 119.862 120.400 -0.035 0.000 2.057 554 K HA -0.010 4.312 4.320 0.003 0.000 0.207 554 K C 1.881 178.489 176.600 0.013 0.000 1.049 554 K CA 1.358 57.642 56.287 -0.005 0.000 0.931 554 K CB -0.366 32.125 32.500 -0.016 0.000 0.714 554 K HN 0.480 nan 8.250 nan 0.000 0.440 555 L N 0.439 121.667 121.223 0.009 0.000 2.046 555 L HA -0.195 4.147 4.340 0.003 0.000 0.208 555 L C 2.414 179.313 176.870 0.049 0.000 1.077 555 L CA 1.302 56.157 54.840 0.025 0.000 0.747 555 L CB -0.712 41.354 42.059 0.012 0.000 0.896 555 L HN 0.223 nan 8.230 nan 0.000 0.432 556 T N -0.159 114.440 114.554 0.075 0.000 2.737 556 T HA -0.150 4.202 4.350 0.003 0.000 0.265 556 T C 2.037 176.778 174.700 0.070 0.000 1.038 556 T CA 1.283 63.446 62.100 0.105 0.000 1.144 556 T CB -0.232 68.762 68.868 0.210 0.000 0.866 556 T HN 0.439 nan 8.240 nan 0.000 0.434 557 A N 1.548 124.405 122.820 0.063 0.000 1.892 557 A HA -0.007 4.315 4.320 0.003 0.000 0.218 557 A C 2.621 180.229 177.584 0.039 0.000 1.188 557 A CA 2.143 54.213 52.037 0.055 0.000 0.631 557 A CB -1.166 17.881 19.000 0.078 0.000 0.822 557 A HN 0.527 nan 8.150 nan 0.000 0.447 558 A N -1.381 121.463 122.820 0.040 0.000 1.898 558 A HA -0.055 4.267 4.320 0.003 0.000 0.216 558 A C 2.297 179.899 177.584 0.031 0.000 1.181 558 A CA 2.226 54.283 52.037 0.033 0.000 0.620 558 A CB -1.290 17.729 19.000 0.032 0.000 0.819 558 A HN 0.437 nan 8.150 nan 0.000 0.442 559 T N 1.030 115.609 114.554 0.041 0.000 2.720 559 T HA -0.153 4.199 4.350 0.003 0.000 0.268 559 T C 1.767 176.482 174.700 0.025 0.000 1.037 559 T CA 1.689 63.817 62.100 0.046 0.000 1.144 559 T CB -0.405 68.505 68.868 0.071 0.000 0.864 559 T HN 0.531 nan 8.240 nan 0.000 0.444 560 N N 1.260 119.969 118.700 0.014 0.000 2.216 560 N HA 0.091 4.833 4.740 0.003 0.000 0.183 560 N C 1.940 177.439 175.510 -0.018 0.000 1.017 560 N CA 1.062 54.106 53.050 -0.009 0.000 0.861 560 N CB -0.419 38.053 38.487 -0.024 0.000 0.986 560 N HN 0.426 nan 8.380 nan 0.000 0.428 561 A N 0.736 123.549 122.820 -0.011 0.000 2.123 561 A HA -0.009 4.313 4.320 0.003 0.000 0.214 561 A C 1.138 178.720 177.584 -0.002 0.000 1.152 561 A CA 0.072 52.102 52.037 -0.012 0.000 0.728 561 A CB -0.205 18.794 19.000 -0.002 0.000 0.814 561 A HN 0.136 nan 8.150 nan 0.000 0.464 562 K N 1.459 121.861 120.400 0.004 0.000 2.472 562 K HA 0.030 4.352 4.320 0.003 0.000 0.280 562 K C -0.018 176.583 176.600 0.001 0.000 1.028 562 K CA 0.199 56.489 56.287 0.006 0.000 1.045 562 K CB 0.257 32.764 32.500 0.012 0.000 0.902 562 K HN 0.363 nan 8.250 nan 0.000 0.478 563 Q N 0.000 119.801 119.800 0.001 0.000 2.315 563 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 563 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 563 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481