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 1vl4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTFEEFKDRL FALAKKNGVE VQISFLETRE FSLRLANGDL DQYTDAGKFN DATA SEQUENCE VEIKVLKDGK TGTFRTQVLE NPEKCFEEAL SNLQVKXXXX KEYFFEGGKE DATA SEQUENCE YREMETYVGR FEKLSVKEKM DMAKKAHESA AKDERVVMVP TVMYKDMVIK DATA SEQUENCE KIITNTLGLD VESQMDGGFL FAMAIARDAN PRSGSWYELA RTPEDLNPEE DATA SEQUENCE IGKRAAEEAI SLIGSKTIPS GKYPVLMRNT ALLDLMEMFI PMISAENVQK DATA SEQUENCE NLSPLKGKLG EQVGNPAVSI KDLPYHPKGL SSTPFDDEGV PTTEKFVLEN DATA SEQUENCE GVLKTFLHNL KTARKEGVEP TGNGFVGGIR PVNLMLMPGE KSFEELLKEM DATA SEQUENCE DRGVVITEVE GMHAGANSIS GEFSLFAKGY WVENGEIAHG VEDITISGNF DATA SEQUENCE LDLLRKIVLV GNDVKVSQHT IAPSVLVEVL DVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 T N -0.232 114.381 114.554 0.098 0.000 3.067 2 T HA 0.189 4.513 4.350 -0.042 0.000 0.257 2 T C 1.377 176.184 174.700 0.178 0.000 1.105 2 T CA 1.999 64.165 62.100 0.110 0.000 1.104 2 T CB -0.458 68.457 68.868 0.078 0.000 0.925 2 T HN 0.737 nan 8.240 nan 0.000 0.498 3 F N 2.397 122.405 119.950 0.096 0.000 2.102 3 F HA -0.028 4.447 4.527 -0.087 0.000 0.298 3 F C 2.231 178.101 175.800 0.117 0.000 1.105 3 F CA 1.752 59.843 58.000 0.153 0.000 1.239 3 F CB -0.242 38.853 39.000 0.159 0.000 0.991 3 F HN 0.112 nan 8.300 nan 0.000 0.474 4 E N 0.527 120.762 120.200 0.059 0.000 2.110 4 E HA -0.208 4.117 4.350 -0.042 0.000 0.193 4 E C 2.003 178.524 176.600 -0.132 0.000 0.988 4 E CA 1.902 58.250 56.400 -0.086 0.000 0.804 4 E CB -0.282 29.421 29.700 0.004 0.000 0.745 4 E HN 0.602 nan 8.360 nan 0.000 0.458 5 E N -0.891 119.287 120.200 -0.037 0.000 2.047 5 E HA -0.130 4.195 4.350 -0.042 0.000 0.191 5 E C 1.821 178.403 176.600 -0.031 0.000 0.987 5 E CA 0.898 57.283 56.400 -0.025 0.000 0.799 5 E CB -0.308 29.410 29.700 0.030 0.000 0.752 5 E HN 0.265 nan 8.360 nan 0.000 0.449 6 F N 2.360 122.214 119.950 -0.159 0.000 2.065 6 F HA -0.284 4.300 4.527 0.095 0.000 0.298 6 F C 2.338 177.973 175.800 -0.276 0.000 1.112 6 F CA 1.943 59.844 58.000 -0.165 0.000 1.212 6 F CB -0.059 38.871 39.000 -0.117 0.000 0.975 6 F HN -0.184 nan 8.300 nan 0.000 0.476 7 K N 0.107 120.292 120.400 -0.360 0.000 2.009 7 K HA -0.232 4.063 4.320 -0.042 0.000 0.210 7 K C 1.805 178.052 176.600 -0.588 0.000 1.049 7 K CA 2.173 58.087 56.287 -0.621 0.000 0.929 7 K CB -0.462 31.517 32.500 -0.869 0.000 0.714 7 K HN 0.197 nan 8.250 nan 0.000 0.440 8 D N 0.004 120.157 120.400 -0.412 0.000 2.123 8 D HA -0.135 4.480 4.640 -0.042 0.000 0.196 8 D C 2.248 178.453 176.300 -0.159 0.000 0.992 8 D CA 0.922 54.773 54.000 -0.249 0.000 0.833 8 D CB -0.285 40.419 40.800 -0.160 0.000 0.954 8 D HN 0.079 nan 8.370 nan 0.000 0.455 9 R N 0.017 120.404 120.500 -0.188 0.000 2.073 9 R HA 0.001 4.316 4.340 -0.042 0.000 0.234 9 R C 2.716 178.880 176.300 -0.228 0.000 1.134 9 R CA 0.516 56.502 56.100 -0.190 0.000 0.952 9 R CB -1.235 28.942 30.300 -0.205 0.000 0.850 9 R HN 0.355 nan 8.270 nan 0.000 0.433 10 L N -0.763 120.298 121.223 -0.269 0.000 2.012 10 L HA -0.142 4.173 4.340 -0.042 0.000 0.210 10 L C 2.479 179.349 176.870 0.001 0.000 1.073 10 L CA 1.645 56.377 54.840 -0.180 0.000 0.748 10 L CB -0.544 41.450 42.059 -0.108 0.000 0.891 10 L HN 0.206 nan 8.230 nan 0.000 0.431 11 F N 0.037 119.876 119.950 -0.186 0.000 2.171 11 F HA -0.172 4.337 4.527 -0.031 0.000 0.300 11 F C 2.550 178.260 175.800 -0.151 0.000 1.090 11 F CA 0.875 58.800 58.000 -0.125 0.000 1.293 11 F CB -1.159 37.789 39.000 -0.087 0.000 1.013 11 F HN 0.033 nan 8.300 nan 0.000 0.486 12 A N -0.196 122.629 122.820 0.008 0.000 1.929 12 A HA -0.079 4.216 4.320 -0.042 0.000 0.216 12 A C 2.314 179.794 177.584 -0.174 0.000 1.176 12 A CA 1.054 53.049 52.037 -0.069 0.000 0.628 12 A CB -0.970 17.985 19.000 -0.076 0.000 0.816 12 A HN 0.347 nan 8.150 nan 0.000 0.444 13 L N -0.670 120.352 121.223 -0.336 0.000 2.046 13 L HA -0.184 4.131 4.340 -0.042 0.000 0.208 13 L C 3.107 179.640 176.870 -0.562 0.000 1.077 13 L CA 1.016 55.492 54.840 -0.607 0.000 0.747 13 L CB -0.525 40.840 42.059 -1.156 0.000 0.896 13 L HN 0.429 nan 8.230 nan 0.000 0.432 14 A N 0.103 122.679 122.820 -0.407 0.000 1.865 14 A HA -0.296 3.999 4.320 -0.042 0.000 0.217 14 A C 2.411 179.976 177.584 -0.031 0.000 1.191 14 A CA 2.220 54.222 52.037 -0.058 0.000 0.623 14 A CB -0.564 18.430 19.000 -0.009 0.000 0.826 14 A HN 0.339 nan 8.150 nan 0.000 0.444 15 K N -0.200 120.157 120.400 -0.072 0.000 2.057 15 K HA -0.201 4.094 4.320 -0.042 0.000 0.207 15 K C 2.178 178.759 176.600 -0.033 0.000 1.049 15 K CA 1.857 58.117 56.287 -0.045 0.000 0.931 15 K CB -0.205 32.269 32.500 -0.044 0.000 0.714 15 K HN 0.467 nan 8.250 nan 0.000 0.440 16 K N 0.216 120.583 120.400 -0.056 0.000 2.147 16 K HA -0.088 4.206 4.320 -0.042 0.000 0.205 16 K C 1.053 177.654 176.600 0.002 0.000 1.049 16 K CA 1.304 57.569 56.287 -0.037 0.000 0.936 16 K CB 0.100 32.561 32.500 -0.066 0.000 0.722 16 K HN 0.200 nan 8.250 nan 0.000 0.446 17 N N -0.235 118.487 118.700 0.036 0.000 2.230 17 N HA 0.035 4.750 4.740 -0.042 0.000 0.202 17 N C 0.128 175.684 175.510 0.076 0.000 1.119 17 N CA 0.777 53.884 53.050 0.095 0.000 0.851 17 N CB 1.222 39.849 38.487 0.233 0.000 0.990 17 N HN 0.368 nan 8.380 nan 0.000 0.497 18 G N 1.513 110.339 108.800 0.044 0.000 2.273 18 G HA2 -0.259 3.676 3.960 -0.042 0.000 0.280 18 G HA3 -0.259 3.676 3.960 -0.042 0.000 0.280 18 G C 0.218 175.136 174.900 0.031 0.000 1.047 18 G CA 0.937 46.051 45.100 0.024 0.000 0.869 18 G HN 0.305 nan 8.290 nan 0.000 0.502 19 V N -4.879 115.075 119.914 0.066 0.000 3.158 19 V HA 0.980 5.075 4.120 -0.042 0.000 0.315 19 V C -0.052 176.081 176.094 0.064 0.000 1.148 19 V CA -1.545 60.792 62.300 0.061 0.000 1.042 19 V CB 2.159 34.044 31.823 0.103 0.000 1.101 19 V HN 0.145 nan 8.190 nan 0.000 0.448 20 E N 0.350 120.585 120.200 0.058 0.000 2.227 20 E HA 0.735 5.060 4.350 -0.042 0.000 0.268 20 E C -1.071 175.695 176.600 0.277 0.000 0.990 20 E CA -0.540 55.930 56.400 0.116 0.000 0.856 20 E CB 2.449 32.221 29.700 0.121 0.000 1.159 20 E HN 0.710 nan 8.360 nan 0.000 0.401 21 V N 0.985 121.046 119.914 0.245 0.000 2.841 21 V HA 0.348 4.442 4.120 -0.042 0.000 0.310 21 V C -1.356 174.797 176.094 0.098 0.000 1.090 21 V CA -0.514 61.955 62.300 0.282 0.000 0.930 21 V CB 2.139 34.129 31.823 0.280 0.000 1.014 21 V HN 0.675 nan 8.190 nan 0.000 0.425 22 Q N 4.670 124.458 119.800 -0.019 0.000 2.353 22 Q HA 0.716 5.031 4.340 -0.042 0.000 0.268 22 Q C -1.751 174.278 176.000 0.049 0.000 1.045 22 Q CA -0.691 54.980 55.803 -0.219 0.000 0.811 22 Q CB 2.142 30.325 28.738 -0.925 0.000 1.305 22 Q HN 0.796 nan 8.270 nan 0.000 0.447 23 I N 2.119 122.782 120.570 0.155 0.000 2.436 23 I HA 0.394 4.539 4.170 -0.042 0.000 0.289 23 I C -0.773 175.480 176.117 0.226 0.000 1.010 23 I CA -0.708 60.736 61.300 0.239 0.000 1.098 23 I CB 2.284 40.487 38.000 0.337 0.000 1.266 23 I HN 0.481 nan 8.210 nan 0.000 0.434 24 S N 5.740 121.557 115.700 0.195 0.000 2.478 24 S HA 0.576 5.021 4.470 -0.042 0.000 0.312 24 S C -0.927 173.793 174.600 0.200 0.000 1.094 24 S CA -0.470 57.832 58.200 0.170 0.000 1.081 24 S CB 1.483 64.741 63.200 0.096 0.000 1.007 24 S HN 0.428 nan 8.310 nan 0.000 0.475 25 F N 4.134 124.075 119.950 -0.015 0.000 2.482 25 F HA 0.794 5.284 4.527 -0.062 0.000 0.331 25 F C -1.541 174.178 175.800 -0.134 0.000 1.115 25 F CA -1.440 56.475 58.000 -0.143 0.000 0.955 25 F CB 1.024 39.856 39.000 -0.279 0.000 1.136 25 F HN 0.404 nan 8.300 nan 0.000 0.452 26 L N 5.851 126.961 121.223 -0.189 0.000 2.406 26 L HA 0.526 4.841 4.340 -0.042 0.000 0.272 26 L C -1.456 175.261 176.870 -0.256 0.000 0.980 26 L CA -0.203 54.591 54.840 -0.077 0.000 0.831 26 L CB 1.705 43.711 42.059 -0.089 0.000 1.253 26 L HN 0.772 nan 8.230 nan 0.000 0.406 27 E N 2.844 123.045 120.200 0.002 0.000 2.246 27 E HA 0.689 5.014 4.350 -0.042 0.000 0.266 27 E C -1.431 175.216 176.600 0.078 0.000 0.880 27 E CA -0.479 55.951 56.400 0.050 0.000 0.762 27 E CB 1.599 31.416 29.700 0.195 0.000 1.180 27 E HN 0.684 nan 8.360 nan 0.000 0.416 28 T N 1.843 116.426 114.554 0.048 0.000 2.900 28 T HA 0.629 4.954 4.350 -0.042 0.000 0.295 28 T C -0.618 174.111 174.700 0.050 0.000 1.044 28 T CA -1.049 61.076 62.100 0.042 0.000 0.995 28 T CB 1.715 70.591 68.868 0.014 0.000 1.072 28 T HN 0.259 nan 8.240 nan 0.000 0.473 29 R N 1.599 122.136 120.500 0.062 0.000 2.628 29 R HA 0.537 4.851 4.340 -0.042 0.000 0.288 29 R C -0.865 175.488 176.300 0.088 0.000 0.980 29 R CA -0.529 55.619 56.100 0.079 0.000 0.891 29 R CB 2.146 32.503 30.300 0.096 0.000 1.188 29 R HN 1.057 nan 8.270 nan 0.000 0.450 30 E N 2.183 122.446 120.200 0.105 0.000 2.356 30 E HA 0.501 4.826 4.350 -0.042 0.000 0.275 30 E C -1.494 175.234 176.600 0.212 0.000 0.904 30 E CA -0.816 55.652 56.400 0.113 0.000 0.757 30 E CB 2.444 32.165 29.700 0.035 0.000 1.232 30 E HN 0.294 nan 8.360 nan 0.000 0.442 31 F N 1.925 121.937 119.950 0.102 0.000 2.557 31 F HA 0.532 5.032 4.527 -0.044 0.000 0.316 31 F C -1.329 174.602 175.800 0.218 0.000 1.141 31 F CA -0.153 57.949 58.000 0.169 0.000 0.922 31 F CB 2.036 41.157 39.000 0.202 0.000 1.194 31 F HN 0.720 nan 8.300 nan 0.000 0.443 32 S N 5.842 121.319 115.700 -0.370 0.000 2.595 32 S HA 0.936 5.381 4.470 -0.042 0.000 0.281 32 S C -1.476 172.989 174.600 -0.225 0.000 1.117 32 S CA -0.787 57.358 58.200 -0.090 0.000 0.873 32 S CB 2.238 65.426 63.200 -0.020 0.000 1.108 32 S HN 1.071 nan 8.310 nan 0.000 0.477 33 L N -1.236 120.037 121.223 0.083 0.000 2.465 33 L HA 0.876 5.191 4.340 -0.042 0.000 0.257 33 L C -0.828 176.135 176.870 0.155 0.000 0.988 33 L CA -0.969 53.926 54.840 0.092 0.000 0.827 33 L CB 1.920 44.045 42.059 0.111 0.000 1.397 33 L HN 1.030 nan 8.230 nan 0.000 0.410 34 R N 2.066 122.639 120.500 0.121 0.000 2.574 34 R HA 0.827 5.141 4.340 -0.042 0.000 0.288 34 R C -1.916 174.443 176.300 0.098 0.000 1.004 34 R CA -0.651 55.525 56.100 0.126 0.000 0.895 34 R CB 1.668 32.032 30.300 0.108 0.000 1.191 34 R HN 0.883 nan 8.270 nan 0.000 0.444 35 L N 3.417 124.699 121.223 0.099 0.000 2.295 35 L HA 0.694 5.009 4.340 -0.042 0.000 0.285 35 L C -0.161 176.750 176.870 0.069 0.000 1.035 35 L CA -1.063 53.810 54.840 0.056 0.000 0.806 35 L CB 1.911 43.984 42.059 0.024 0.000 1.214 35 L HN 0.745 nan 8.230 nan 0.000 0.426 36 A N 2.375 125.221 122.820 0.043 0.000 2.267 36 A HA 0.438 4.733 4.320 -0.042 0.000 0.315 36 A C 0.274 177.879 177.584 0.035 0.000 1.297 36 A CA -0.471 51.597 52.037 0.052 0.000 0.865 36 A CB 0.145 19.170 19.000 0.042 0.000 1.165 36 A HN 0.850 nan 8.150 nan 0.000 0.513 37 N N 1.334 120.076 118.700 0.071 0.000 2.699 37 N HA -0.220 4.495 4.740 -0.042 0.000 0.256 37 N C 1.180 176.682 175.510 -0.015 0.000 0.993 37 N CA 2.608 55.713 53.050 0.091 0.000 0.759 37 N CB -0.806 37.721 38.487 0.067 0.000 0.906 37 N HN 1.949 nan 8.380 nan 0.000 0.541 38 G N -1.546 107.131 108.800 -0.205 0.000 2.284 38 G HA2 -0.312 3.623 3.960 -0.042 0.000 0.247 38 G HA3 -0.312 3.623 3.960 -0.042 0.000 0.247 38 G C -0.284 174.430 174.900 -0.310 0.000 1.012 38 G CA 0.335 45.003 45.100 -0.719 0.000 0.618 38 G HN 0.520 nan 8.290 nan 0.000 0.521 39 D N 0.873 121.191 120.400 -0.137 0.000 2.280 39 D HA 0.585 5.199 4.640 -0.042 0.000 0.243 39 D C 0.829 177.112 176.300 -0.029 0.000 1.129 39 D CA 0.699 54.657 54.000 -0.070 0.000 0.848 39 D CB 0.966 41.745 40.800 -0.035 0.000 1.107 39 D HN 1.048 nan 8.370 nan 0.000 0.471 40 L N 2.541 123.752 121.223 -0.020 0.000 2.433 40 L HA 0.286 4.601 4.340 -0.042 0.000 0.284 40 L C 0.971 177.866 176.870 0.042 0.000 1.120 40 L CA -0.209 54.640 54.840 0.015 0.000 0.879 40 L CB -0.191 41.872 42.059 0.007 0.000 1.232 40 L HN 0.535 nan 8.230 nan 0.000 0.454 41 D N 0.480 120.914 120.400 0.056 0.000 2.500 41 D HA 0.135 4.750 4.640 -0.042 0.000 0.217 41 D C 0.373 176.715 176.300 0.070 0.000 1.159 41 D CA 0.284 54.319 54.000 0.058 0.000 0.828 41 D CB 0.757 41.578 40.800 0.035 0.000 1.039 41 D HN 0.672 nan 8.370 nan 0.000 0.512 42 Q N -0.316 119.538 119.800 0.089 0.000 2.340 42 Q HA 0.466 4.781 4.340 -0.042 0.000 0.276 42 Q C -1.975 174.100 176.000 0.125 0.000 1.048 42 Q CA -0.955 54.883 55.803 0.059 0.000 0.832 42 Q CB 2.263 31.006 28.738 0.009 0.000 1.373 42 Q HN 0.171 nan 8.270 nan 0.000 0.409 43 Y N -1.682 118.561 120.300 -0.094 0.000 2.609 43 Y HA 0.772 5.297 4.550 -0.043 0.000 0.336 43 Y C -1.636 174.140 175.900 -0.207 0.000 1.129 43 Y CA -0.786 57.194 58.100 -0.201 0.000 1.040 43 Y CB 1.793 40.114 38.460 -0.231 0.000 1.310 43 Y HN 0.380 nan 8.280 nan 0.000 0.460 44 T N 2.537 116.918 114.554 -0.289 0.000 2.881 44 T HA 0.404 4.729 4.350 -0.042 0.000 0.290 44 T C -2.086 172.511 174.700 -0.172 0.000 1.000 44 T CA -0.475 61.466 62.100 -0.265 0.000 0.978 44 T CB 1.431 70.191 68.868 -0.180 0.000 0.997 44 T HN 0.693 nan 8.240 nan 0.000 0.443 45 D N 1.724 122.128 120.400 0.006 0.000 2.575 45 D HA 0.629 5.244 4.640 -0.042 0.000 0.250 45 D C -1.238 175.133 176.300 0.119 0.000 1.279 45 D CA -0.336 53.786 54.000 0.204 0.000 0.925 45 D CB 1.094 42.166 40.800 0.453 0.000 1.261 45 D HN 0.788 nan 8.370 nan 0.000 0.567 46 A N 2.264 125.145 122.820 0.102 0.000 2.517 46 A HA 0.774 5.069 4.320 -0.042 0.000 0.297 46 A C -0.307 177.311 177.584 0.058 0.000 1.050 46 A CA -0.471 51.598 52.037 0.053 0.000 0.694 46 A CB 1.684 20.689 19.000 0.008 0.000 1.277 46 A HN 0.505 nan 8.150 nan 0.000 0.400 47 G N 0.975 109.802 108.800 0.044 0.000 2.415 47 G HA2 0.631 4.566 3.960 -0.042 0.000 0.327 47 G HA3 0.631 4.566 3.960 -0.042 0.000 0.327 47 G C -0.784 174.133 174.900 0.028 0.000 1.182 47 G CA -0.579 44.544 45.100 0.039 0.000 0.924 47 G HN 0.697 nan 8.290 nan 0.000 0.470 48 K N 0.172 120.591 120.400 0.031 0.000 2.443 48 K HA 0.650 4.945 4.320 -0.042 0.000 0.251 48 K C -1.950 174.695 176.600 0.074 0.000 0.972 48 K CA -0.794 55.511 56.287 0.029 0.000 0.833 48 K CB 2.955 35.450 32.500 -0.009 0.000 1.317 48 K HN 0.399 nan 8.250 nan 0.000 0.441 49 F N 1.270 121.123 119.950 -0.161 0.000 2.605 49 F HA 0.423 4.911 4.527 -0.064 0.000 0.320 49 F C -1.776 173.875 175.800 -0.248 0.000 1.159 49 F CA -0.412 57.431 58.000 -0.262 0.000 0.999 49 F CB 1.746 40.584 39.000 -0.269 0.000 1.258 49 F HN 0.571 nan 8.300 nan 0.000 0.464 50 N N 3.597 121.767 118.700 -0.883 0.000 2.260 50 N HA 0.744 5.459 4.740 -0.042 0.000 0.293 50 N C -1.970 173.013 175.510 -0.879 0.000 1.058 50 N CA -0.618 51.981 53.050 -0.751 0.000 0.824 50 N CB 2.618 40.881 38.487 -0.374 0.000 1.551 50 N HN 0.347 nan 8.380 nan 0.000 0.475 51 V N 1.521 121.032 119.914 -0.672 0.000 2.495 51 V HA 0.394 4.489 4.120 -0.042 0.000 0.298 51 V C -0.350 175.650 176.094 -0.156 0.000 1.031 51 V CA -0.675 61.428 62.300 -0.329 0.000 0.871 51 V CB 1.555 33.258 31.823 -0.201 0.000 0.988 51 V HN 0.638 nan 8.190 nan 0.000 0.432 52 E N 3.951 124.128 120.200 -0.038 0.000 2.151 52 E HA 0.569 4.894 4.350 -0.042 0.000 0.275 52 E C -1.529 175.142 176.600 0.118 0.000 0.936 52 E CA -0.713 55.692 56.400 0.008 0.000 0.777 52 E CB 1.462 31.161 29.700 -0.001 0.000 1.108 52 E HN 0.596 nan 8.360 nan 0.000 0.401 53 I N 4.608 125.275 120.570 0.162 0.000 2.339 53 I HA 0.289 4.434 4.170 -0.042 0.000 0.290 53 I C -0.081 176.154 176.117 0.196 0.000 0.994 53 I CA -0.251 61.186 61.300 0.228 0.000 1.191 53 I CB 1.393 39.582 38.000 0.316 0.000 1.343 53 I HN 0.313 nan 8.210 nan 0.000 0.458 54 K N 5.807 126.318 120.400 0.186 0.000 2.426 54 K HA 0.714 5.009 4.320 -0.042 0.000 0.254 54 K C -1.543 175.249 176.600 0.319 0.000 0.936 54 K CA -0.597 55.823 56.287 0.221 0.000 0.801 54 K CB 1.777 34.409 32.500 0.220 0.000 1.139 54 K HN 0.379 nan 8.250 nan 0.000 0.424 55 V N 4.860 124.915 119.914 0.235 0.000 2.532 55 V HA 0.425 4.520 4.120 -0.042 0.000 0.295 55 V C -0.659 175.507 176.094 0.120 0.000 1.041 55 V CA -0.957 61.461 62.300 0.196 0.000 0.926 55 V CB 1.399 33.215 31.823 -0.012 0.000 0.992 55 V HN 0.665 nan 8.190 nan 0.000 0.457 56 L N 5.089 126.315 121.223 0.004 0.000 2.325 56 L HA 0.676 4.990 4.340 -0.042 0.000 0.281 56 L C -0.589 176.170 176.870 -0.185 0.000 1.004 56 L CA -0.009 54.659 54.840 -0.287 0.000 0.823 56 L CB 1.209 42.720 42.059 -0.913 0.000 1.236 56 L HN 0.698 nan 8.230 nan 0.000 0.415 57 K N 4.058 124.358 120.400 -0.166 0.000 2.535 57 K HA 0.311 4.606 4.320 -0.042 0.000 0.250 57 K C -1.083 175.436 176.600 -0.134 0.000 0.948 57 K CA -0.440 55.774 56.287 -0.121 0.000 0.796 57 K CB 1.263 33.714 32.500 -0.081 0.000 1.216 57 K HN 0.733 nan 8.250 nan 0.000 0.432 58 D N 3.389 123.714 120.400 -0.125 0.000 2.692 58 D HA -0.208 4.407 4.640 -0.042 0.000 0.233 58 D C 0.702 176.896 176.300 -0.176 0.000 1.172 58 D CA 1.770 55.695 54.000 -0.124 0.000 0.636 58 D CB -1.154 39.594 40.800 -0.087 0.000 1.028 58 D HN 1.111 nan 8.370 nan 0.000 0.419 59 G N -1.375 107.263 108.800 -0.269 0.000 2.196 59 G HA2 -0.409 3.526 3.960 -0.042 0.000 0.268 59 G HA3 -0.409 3.526 3.960 -0.042 0.000 0.268 59 G C 0.443 175.187 174.900 -0.261 0.000 0.975 59 G CA 0.986 45.867 45.100 -0.366 0.000 0.648 59 G HN 0.548 nan 8.290 nan 0.000 0.538 60 K N 0.299 120.585 120.400 -0.191 0.000 2.110 60 K HA 0.757 5.052 4.320 -0.042 0.000 0.263 60 K C 0.534 177.055 176.600 -0.132 0.000 0.975 60 K CA -0.026 56.180 56.287 -0.134 0.000 0.895 60 K CB 1.826 34.268 32.500 -0.097 0.000 1.060 60 K HN 0.934 nan 8.250 nan 0.000 0.448 61 T N -1.710 112.796 114.554 -0.080 0.000 2.912 61 T HA 0.753 5.078 4.350 -0.042 0.000 0.288 61 T C 0.217 174.917 174.700 -0.001 0.000 1.030 61 T CA -0.875 61.209 62.100 -0.028 0.000 1.020 61 T CB 2.040 70.931 68.868 0.038 0.000 1.056 61 T HN 0.730 nan 8.240 nan 0.000 0.480 62 G N 0.948 109.761 108.800 0.021 0.000 2.666 62 G HA2 0.596 4.530 3.960 -0.042 0.000 0.303 62 G HA3 0.596 4.530 3.960 -0.042 0.000 0.303 62 G C -0.948 173.994 174.900 0.070 0.000 1.412 62 G CA -0.713 44.399 45.100 0.019 0.000 0.979 62 G HN 0.847 nan 8.290 nan 0.000 0.507 63 T N 1.214 115.824 114.554 0.094 0.000 2.863 63 T HA 0.660 4.985 4.350 -0.042 0.000 0.285 63 T C -1.600 173.228 174.700 0.214 0.000 1.009 63 T CA -0.366 61.814 62.100 0.134 0.000 0.989 63 T CB 1.763 70.692 68.868 0.101 0.000 1.004 63 T HN 0.446 nan 8.240 nan 0.000 0.455 64 F N 1.937 121.915 119.950 0.047 0.000 2.574 64 F HA 0.627 5.120 4.527 -0.056 0.000 0.313 64 F C -0.845 174.991 175.800 0.059 0.000 1.130 64 F CA -1.019 57.010 58.000 0.048 0.000 0.936 64 F CB 1.479 40.512 39.000 0.055 0.000 1.219 64 F HN 0.377 nan 8.300 nan 0.000 0.445 65 R N 3.099 123.145 120.500 -0.756 0.000 2.514 65 R HA 0.635 4.949 4.340 -0.042 0.000 0.301 65 R C -1.116 174.621 176.300 -0.938 0.000 0.962 65 R CA -0.822 54.908 56.100 -0.617 0.000 0.882 65 R CB 2.170 32.266 30.300 -0.340 0.000 1.143 65 R HN 0.747 nan 8.270 nan 0.000 0.452 66 T N 0.750 114.981 114.554 -0.538 0.000 2.916 66 T HA 0.183 4.508 4.350 -0.042 0.000 0.305 66 T C -0.360 174.200 174.700 -0.233 0.000 1.119 66 T CA -0.492 61.401 62.100 -0.345 0.000 1.008 66 T CB 1.756 70.554 68.868 -0.118 0.000 1.129 66 T HN 0.574 nan 8.240 nan 0.000 0.480 67 Q N 1.803 121.530 119.800 -0.122 0.000 2.189 67 Q HA 0.396 4.711 4.340 -0.042 0.000 0.221 67 Q C -0.761 175.331 176.000 0.153 0.000 0.848 67 Q CA -0.153 55.626 55.803 -0.040 0.000 1.007 67 Q CB 0.999 29.722 28.738 -0.026 0.000 1.116 67 Q HN 0.352 nan 8.270 nan 0.000 0.481 68 V N 1.297 121.279 119.914 0.113 0.000 2.612 68 V HA 0.211 4.305 4.120 -0.042 0.000 0.301 68 V C -0.305 175.816 176.094 0.046 0.000 1.059 68 V CA -0.525 61.843 62.300 0.114 0.000 0.886 68 V CB 1.989 33.862 31.823 0.083 0.000 1.007 68 V HN 0.267 nan 8.190 nan 0.000 0.426 69 L N 4.304 125.511 121.223 -0.027 0.000 2.391 69 L HA 0.563 4.877 4.340 -0.042 0.000 0.249 69 L C 0.709 177.560 176.870 -0.030 0.000 1.308 69 L CA 0.464 55.114 54.840 -0.316 0.000 1.209 69 L CB -0.323 41.564 42.059 -0.287 0.000 1.401 69 L HN 0.968 nan 8.230 nan 0.000 0.416 70 E N 0.489 120.790 120.200 0.168 0.000 2.429 70 E HA 0.398 4.723 4.350 -0.042 0.000 0.276 70 E C 0.109 176.940 176.600 0.385 0.000 0.953 70 E CA -0.812 55.746 56.400 0.263 0.000 0.787 70 E CB 0.921 30.711 29.700 0.150 0.000 1.307 70 E HN 0.503 nan 8.360 nan 0.000 0.458 71 N N 0.681 119.542 118.700 0.268 0.000 2.708 71 N HA -0.164 4.551 4.740 -0.042 0.000 0.255 71 N C -1.784 173.837 175.510 0.186 0.000 1.046 71 N CA 0.551 53.714 53.050 0.189 0.000 0.715 71 N CB -0.614 37.967 38.487 0.157 0.000 0.895 71 N HN 0.540 nan 8.380 nan 0.000 0.545 72 P HA -0.251 nan 4.420 nan 0.000 0.215 72 P C 1.161 178.411 177.300 -0.084 0.000 1.153 72 P CA 1.398 64.332 63.100 -0.276 0.000 0.853 72 P CB 0.254 31.584 31.700 -0.618 0.000 0.788 73 E N 0.585 120.763 120.200 -0.036 0.000 2.077 73 E HA -0.189 4.135 4.350 -0.042 0.000 0.193 73 E C 2.073 178.733 176.600 0.100 0.000 0.989 73 E CA 1.275 57.696 56.400 0.034 0.000 0.800 73 E CB -0.193 29.511 29.700 0.007 0.000 0.746 73 E HN 0.131 nan 8.360 nan 0.000 0.452 74 K N -0.164 120.272 120.400 0.061 0.000 2.097 74 K HA -0.130 4.165 4.320 -0.042 0.000 0.206 74 K C 2.298 178.885 176.600 -0.022 0.000 1.049 74 K CA 1.293 57.592 56.287 0.020 0.000 0.933 74 K CB -0.167 32.341 32.500 0.012 0.000 0.717 74 K HN 0.286 nan 8.250 nan 0.000 0.442 75 C N 0.297 119.645 119.300 0.080 0.000 2.413 75 C HA -0.138 4.297 4.460 -0.042 0.000 0.276 75 C C 2.373 177.448 174.990 0.142 0.000 1.248 75 C CA 0.334 59.446 59.018 0.157 0.000 1.742 75 C CB -0.888 27.108 27.740 0.427 0.000 2.017 75 C HN 0.436 nan 8.230 nan 0.000 0.481 76 F N 1.989 121.939 119.950 0.001 0.000 2.102 76 F HA -0.138 4.360 4.527 -0.048 0.000 0.298 76 F C 2.328 178.118 175.800 -0.017 0.000 1.105 76 F CA 2.014 60.014 58.000 0.000 0.000 1.239 76 F CB -0.592 38.391 39.000 -0.029 0.000 0.991 76 F HN 0.292 nan 8.300 nan 0.000 0.474 77 E N -0.334 119.865 120.200 -0.002 0.000 2.118 77 E HA -0.277 4.048 4.350 -0.042 0.000 0.195 77 E C 2.031 178.518 176.600 -0.189 0.000 0.992 77 E CA 1.456 57.786 56.400 -0.118 0.000 0.804 77 E CB -0.218 29.469 29.700 -0.022 0.000 0.741 77 E HN 0.456 nan 8.360 nan 0.000 0.458 78 E N 0.795 120.866 120.200 -0.214 0.000 2.047 78 E HA -0.134 4.191 4.350 -0.042 0.000 0.191 78 E C 1.888 178.386 176.600 -0.171 0.000 0.987 78 E CA 1.308 57.539 56.400 -0.281 0.000 0.799 78 E CB -0.184 29.122 29.700 -0.656 0.000 0.752 78 E HN 0.221 nan 8.360 nan 0.000 0.449 79 A N 0.442 123.197 122.820 -0.109 0.000 1.902 79 A HA -0.146 4.149 4.320 -0.042 0.000 0.217 79 A C 2.224 179.723 177.584 -0.143 0.000 1.181 79 A CA 1.488 53.503 52.037 -0.038 0.000 0.623 79 A CB -0.854 18.165 19.000 0.032 0.000 0.818 79 A HN 0.379 nan 8.150 nan 0.000 0.443 80 L N 0.793 121.833 121.223 -0.304 0.000 2.046 80 L HA -0.171 4.144 4.340 -0.042 0.000 0.208 80 L C 2.852 179.615 176.870 -0.179 0.000 1.077 80 L CA 2.472 57.120 54.840 -0.321 0.000 0.747 80 L CB -0.405 41.345 42.059 -0.515 0.000 0.896 80 L HN 0.542 nan 8.230 nan 0.000 0.432 81 S N -1.518 114.092 115.700 -0.149 0.000 2.447 81 S HA -0.104 4.340 4.470 -0.042 0.000 0.233 81 S C 1.674 176.233 174.600 -0.069 0.000 1.006 81 S CA 1.008 59.149 58.200 -0.098 0.000 0.957 81 S CB -0.647 62.498 63.200 -0.092 0.000 0.773 81 S HN 0.494 nan 8.310 nan 0.000 0.507 82 N N 1.395 120.059 118.700 -0.060 0.000 2.467 82 N HA 0.252 4.967 4.740 -0.042 0.000 0.184 82 N C 1.326 176.818 175.510 -0.031 0.000 1.106 82 N CA 0.245 53.279 53.050 -0.028 0.000 0.892 82 N CB -0.478 38.013 38.487 0.006 0.000 0.969 82 N HN 0.421 nan 8.380 nan 0.000 0.454 83 L N 0.891 122.083 121.223 -0.052 0.000 2.187 83 L HA -0.210 4.105 4.340 -0.042 0.000 0.213 83 L C 1.838 178.681 176.870 -0.044 0.000 1.100 83 L CA 1.161 55.969 54.840 -0.053 0.000 0.765 83 L CB -0.308 41.707 42.059 -0.073 0.000 0.904 83 L HN 0.211 nan 8.230 nan 0.000 0.437 84 Q N -1.026 118.750 119.800 -0.041 0.000 2.439 84 Q HA -0.129 4.186 4.340 -0.042 0.000 0.211 84 Q C 2.117 178.102 176.000 -0.025 0.000 0.978 84 Q CA 0.836 56.619 55.803 -0.033 0.000 0.897 84 Q CB -0.150 28.570 28.738 -0.030 0.000 0.956 84 Q HN 0.397 nan 8.270 nan 0.000 0.483 85 V N 0.521 120.423 119.914 -0.021 0.000 2.407 85 V HA -0.099 3.995 4.120 -0.042 0.000 0.245 85 V C 1.216 177.302 176.094 -0.013 0.000 1.041 85 V CA 1.947 64.239 62.300 -0.013 0.000 1.040 85 V CB -0.613 31.207 31.823 -0.004 0.000 0.671 85 V HN 0.423 nan 8.190 nan 0.000 0.455 92 E N 0.700 120.675 120.200 -0.375 0.000 2.373 92 E HA 0.277 4.602 4.350 -0.042 0.000 0.263 92 E C -1.149 175.047 176.600 -0.673 0.000 1.073 92 E CA 0.255 56.444 56.400 -0.350 0.000 0.894 92 E CB 0.695 30.285 29.700 -0.183 0.000 1.008 92 E HN 0.129 nan 8.360 nan 0.000 0.420 93 Y N -0.079 120.195 120.300 -0.045 0.000 2.571 93 Y HA 0.320 4.844 4.550 -0.043 0.000 0.341 93 Y C -0.567 175.402 175.900 0.115 0.000 1.076 93 Y CA -0.954 57.118 58.100 -0.047 0.000 1.029 93 Y CB 1.017 39.491 38.460 0.024 0.000 1.308 93 Y HN 0.349 nan 8.280 nan 0.000 0.461 94 F N 1.321 121.407 119.950 0.226 0.000 2.403 94 F HA 0.366 4.870 4.527 -0.039 0.000 0.326 94 F C -0.006 175.927 175.800 0.223 0.000 1.081 94 F CA -1.677 56.433 58.000 0.183 0.000 1.041 94 F CB 0.495 39.563 39.000 0.114 0.000 1.234 94 F HN 0.284 nan 8.300 nan 0.000 0.503 95 F N 3.497 123.602 119.950 0.258 0.000 2.495 95 F HA 0.183 4.683 4.527 -0.044 0.000 0.365 95 F C 0.666 176.540 175.800 0.124 0.000 1.090 95 F CA -0.811 57.273 58.000 0.141 0.000 1.235 95 F CB 0.191 39.246 39.000 0.092 0.000 1.119 95 F HN 0.505 nan 8.300 nan 0.000 0.562 96 E N 4.469 124.311 120.200 -0.597 0.000 2.345 96 E HA 0.369 4.694 4.350 -0.042 0.000 0.259 96 E C 0.348 176.646 176.600 -0.503 0.000 1.117 96 E CA -0.360 55.776 56.400 -0.439 0.000 0.913 96 E CB 0.404 29.902 29.700 -0.337 0.000 1.057 96 E HN 0.698 nan 8.360 nan 0.000 0.432 97 G N -0.788 107.878 108.800 -0.224 0.000 2.593 97 G HA2 0.283 4.217 3.960 -0.042 0.000 0.279 97 G HA3 0.283 4.217 3.960 -0.042 0.000 0.279 97 G C 0.907 175.729 174.900 -0.129 0.000 1.329 97 G CA 0.398 45.427 45.100 -0.118 0.000 1.036 97 G HN 1.215 nan 8.290 nan 0.000 0.555 98 G N -2.013 106.781 108.800 -0.009 0.000 2.179 98 G HA2 -0.242 3.693 3.960 -0.042 0.000 0.260 98 G HA3 -0.242 3.693 3.960 -0.042 0.000 0.260 98 G C 0.582 175.489 174.900 0.011 0.000 0.977 98 G CA 0.899 45.998 45.100 -0.000 0.000 0.641 98 G HN 0.666 nan 8.290 nan 0.000 0.533 99 K N 0.691 121.110 120.400 0.032 0.000 2.090 99 K HA 0.470 4.765 4.320 -0.042 0.000 0.249 99 K C 0.356 176.903 176.600 -0.089 0.000 0.995 99 K CA -0.441 55.829 56.287 -0.027 0.000 0.914 99 K CB 1.014 33.520 32.500 0.008 0.000 1.057 99 K HN 0.456 nan 8.250 nan 0.000 0.462 100 E N 0.972 121.087 120.200 -0.143 0.000 2.231 100 E HA 0.242 4.567 4.350 -0.042 0.000 0.277 100 E C -0.969 175.470 176.600 -0.268 0.000 0.999 100 E CA -0.446 55.909 56.400 -0.074 0.000 0.827 100 E CB 0.859 30.554 29.700 -0.009 0.000 1.101 100 E HN 0.284 nan 8.360 nan 0.000 0.393 101 Y N 0.489 120.845 120.300 0.092 0.000 2.468 101 Y HA 0.337 4.864 4.550 -0.039 0.000 0.342 101 Y C 0.445 176.394 175.900 0.082 0.000 1.021 101 Y CA -0.992 57.174 58.100 0.111 0.000 1.079 101 Y CB 1.275 39.828 38.460 0.155 0.000 1.226 101 Y HN 0.223 nan 8.280 nan 0.000 0.460 102 R N 1.309 121.933 120.500 0.208 0.000 2.491 102 R HA 0.127 4.441 4.340 -0.042 0.000 0.283 102 R C -0.429 175.941 176.300 0.118 0.000 1.072 102 R CA -0.487 55.687 56.100 0.123 0.000 1.048 102 R CB 0.549 30.906 30.300 0.094 0.000 0.983 102 R HN 0.555 nan 8.270 nan 0.000 0.450 103 E N 4.593 124.830 120.200 0.061 0.000 2.259 103 E HA 0.199 4.524 4.350 -0.042 0.000 0.281 103 E C -0.842 175.719 176.600 -0.066 0.000 1.037 103 E CA -0.185 56.228 56.400 0.022 0.000 0.854 103 E CB 0.654 30.364 29.700 0.015 0.000 1.051 103 E HN 0.460 nan 8.360 nan 0.000 0.409 104 M N 1.753 121.296 119.600 -0.096 0.000 2.465 104 M HA 0.401 4.856 4.480 -0.042 0.000 0.284 104 M C -0.719 175.458 176.300 -0.205 0.000 1.212 104 M CA -0.799 54.327 55.300 -0.291 0.000 0.910 104 M CB 1.960 34.376 32.600 -0.308 0.000 1.725 104 M HN 0.342 nan 8.290 nan 0.000 0.477 105 E N 1.934 121.944 120.200 -0.317 0.000 1.856 105 E HA 0.170 4.495 4.350 -0.042 0.000 0.263 105 E C 0.204 176.893 176.600 0.148 0.000 1.137 105 E CA 0.014 56.379 56.400 -0.058 0.000 1.007 105 E CB 0.531 30.203 29.700 -0.047 0.000 1.117 105 E HN 0.823 nan 8.360 nan 0.000 0.438 106 T N 1.172 115.834 114.554 0.180 0.000 3.044 106 T HA 0.001 4.325 4.350 -0.042 0.000 0.250 106 T C 0.056 174.896 174.700 0.232 0.000 1.081 106 T CA -0.076 62.171 62.100 0.245 0.000 1.040 106 T CB -0.048 68.937 68.868 0.194 0.000 0.962 106 T HN 0.323 nan 8.240 nan 0.000 0.506 107 Y N 0.919 121.272 120.300 0.088 0.000 2.326 107 Y HA 0.606 5.133 4.550 -0.037 0.000 0.331 107 Y C 0.129 176.077 175.900 0.080 0.000 0.962 107 Y CA -1.509 56.639 58.100 0.081 0.000 1.167 107 Y CB 1.864 40.359 38.460 0.058 0.000 1.148 107 Y HN -0.163 nan 8.280 nan 0.000 0.463 108 V N 3.929 123.528 119.914 -0.525 0.000 3.048 108 V HA 0.239 4.334 4.120 -0.042 0.000 0.241 108 V C 1.420 177.146 176.094 -0.613 0.000 1.129 108 V CA 0.889 62.951 62.300 -0.397 0.000 1.128 108 V CB 0.079 31.812 31.823 -0.150 0.000 0.849 108 V HN 1.201 nan 8.190 nan 0.000 0.475 109 G N 0.627 108.909 108.800 -0.864 0.000 2.141 109 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.242 109 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.242 109 G C 0.942 175.755 174.900 -0.145 0.000 0.982 109 G CA 0.617 45.407 45.100 -0.516 0.000 0.662 109 G HN 0.375 nan 8.290 nan 0.000 0.527 110 R N -1.265 119.154 120.500 -0.134 0.000 2.146 110 R HA 0.292 4.607 4.340 -0.042 0.000 0.206 110 R C 2.122 178.361 176.300 -0.101 0.000 1.049 110 R CA 0.623 56.645 56.100 -0.130 0.000 1.029 110 R CB -0.243 29.934 30.300 -0.204 0.000 0.949 110 R HN 0.326 nan 8.270 nan 0.000 0.471 111 F N 2.109 122.058 119.950 -0.001 0.000 2.120 111 F HA -0.209 4.293 4.527 -0.042 0.000 0.300 111 F C 1.949 177.782 175.800 0.054 0.000 1.095 111 F CA 1.653 59.687 58.000 0.056 0.000 1.249 111 F CB -0.156 38.892 39.000 0.081 0.000 0.995 111 F HN 0.017 nan 8.300 nan 0.000 0.480 112 E N -0.307 120.027 120.200 0.223 0.000 2.268 112 E HA -0.130 4.195 4.350 -0.042 0.000 0.195 112 E C 1.828 178.476 176.600 0.080 0.000 0.995 112 E CA 0.746 57.238 56.400 0.153 0.000 0.836 112 E CB -0.190 29.610 29.700 0.167 0.000 0.763 112 E HN 0.335 nan 8.360 nan 0.000 0.491 113 K N 0.177 120.605 120.400 0.048 0.000 2.296 113 K HA 0.063 4.357 4.320 -0.042 0.000 0.200 113 K C 0.311 176.905 176.600 -0.011 0.000 1.048 113 K CA 0.140 56.433 56.287 0.010 0.000 0.966 113 K CB 0.082 32.575 32.500 -0.012 0.000 0.754 113 K HN 0.142 nan 8.250 nan 0.000 0.466 114 L N 2.533 123.753 121.223 -0.004 0.000 2.456 114 L HA -0.022 4.293 4.340 -0.042 0.000 0.272 114 L C 0.941 177.769 176.870 -0.070 0.000 1.189 114 L CA -0.326 54.495 54.840 -0.030 0.000 0.846 114 L CB 0.580 42.644 42.059 0.008 0.000 1.111 114 L HN 0.161 nan 8.230 nan 0.000 0.475 115 S N 1.936 117.583 115.700 -0.088 0.000 2.600 115 S HA 0.138 4.583 4.470 -0.042 0.000 0.265 115 S C 1.071 175.551 174.600 -0.200 0.000 1.325 115 S CA -0.917 57.211 58.200 -0.122 0.000 1.002 115 S CB 1.473 64.617 63.200 -0.093 0.000 0.921 115 S HN 0.344 nan 8.310 nan 0.000 0.554 116 V N 1.817 121.586 119.914 -0.241 0.000 2.427 116 V HA -0.125 3.970 4.120 -0.042 0.000 0.248 116 V C 2.715 178.677 176.094 -0.220 0.000 1.051 116 V CA 2.241 64.338 62.300 -0.339 0.000 1.048 116 V CB -1.017 30.632 31.823 -0.290 0.000 0.666 116 V HN 1.024 nan 8.190 nan 0.000 0.456 117 K N 0.155 120.466 120.400 -0.148 0.000 2.057 117 K HA -0.225 4.070 4.320 -0.042 0.000 0.207 117 K C 2.079 178.614 176.600 -0.108 0.000 1.049 117 K CA 1.820 58.042 56.287 -0.108 0.000 0.931 117 K CB -0.107 32.346 32.500 -0.079 0.000 0.714 117 K HN 0.560 nan 8.250 nan 0.000 0.440 118 E N 0.350 120.482 120.200 -0.114 0.000 2.077 118 E HA -0.183 4.142 4.350 -0.042 0.000 0.193 118 E C 1.936 178.457 176.600 -0.132 0.000 0.989 118 E CA 1.403 57.745 56.400 -0.097 0.000 0.800 118 E CB 0.107 29.759 29.700 -0.079 0.000 0.746 118 E HN 0.289 nan 8.360 nan 0.000 0.452 119 K N 0.238 120.500 120.400 -0.231 0.000 2.057 119 K HA -0.104 4.191 4.320 -0.042 0.000 0.206 119 K C 2.158 178.552 176.600 -0.343 0.000 1.050 119 K CA 1.410 57.422 56.287 -0.457 0.000 0.935 119 K CB -0.101 32.006 32.500 -0.655 0.000 0.715 119 K HN 0.103 nan 8.250 nan 0.000 0.439 120 M N 1.019 120.506 119.600 -0.188 0.000 2.117 120 M HA -0.169 4.285 4.480 -0.042 0.000 0.262 120 M C 1.409 177.672 176.300 -0.061 0.000 1.065 120 M CA 1.409 56.654 55.300 -0.091 0.000 1.114 120 M CB -0.271 32.291 32.600 -0.063 0.000 1.361 120 M HN 0.016 nan 8.290 nan 0.000 0.408 121 D N 0.308 120.671 120.400 -0.063 0.000 2.218 121 D HA -0.126 4.489 4.640 -0.042 0.000 0.204 121 D C 1.938 178.234 176.300 -0.007 0.000 0.976 121 D CA 1.297 55.278 54.000 -0.031 0.000 0.853 121 D CB -0.207 40.574 40.800 -0.033 0.000 0.939 121 D HN 0.412 nan 8.370 nan 0.000 0.481 122 M N 0.301 119.894 119.600 -0.011 0.000 2.099 122 M HA -0.104 4.351 4.480 -0.042 0.000 0.262 122 M C 2.323 178.672 176.300 0.083 0.000 1.067 122 M CA 1.409 56.740 55.300 0.051 0.000 1.124 122 M CB -0.129 32.539 32.600 0.114 0.000 1.353 122 M HN -0.018 nan 8.290 nan 0.000 0.410 123 A N 0.627 123.493 122.820 0.076 0.000 1.902 123 A HA -0.174 4.121 4.320 -0.042 0.000 0.217 123 A C 2.066 179.705 177.584 0.092 0.000 1.181 123 A CA 1.731 53.834 52.037 0.110 0.000 0.623 123 A CB -0.530 18.540 19.000 0.116 0.000 0.818 123 A HN 0.428 nan 8.150 nan 0.000 0.443 124 K N -0.303 120.130 120.400 0.055 0.000 2.097 124 K HA -0.144 4.151 4.320 -0.042 0.000 0.206 124 K C 2.289 178.944 176.600 0.092 0.000 1.049 124 K CA 1.545 57.870 56.287 0.062 0.000 0.933 124 K CB -0.157 32.354 32.500 0.019 0.000 0.717 124 K HN 0.344 nan 8.250 nan 0.000 0.442 125 K N 0.908 121.345 120.400 0.061 0.000 2.097 125 K HA -0.039 4.256 4.320 -0.042 0.000 0.205 125 K C 2.134 178.762 176.600 0.046 0.000 1.050 125 K CA 1.131 57.446 56.287 0.047 0.000 0.938 125 K CB -0.500 32.017 32.500 0.029 0.000 0.718 125 K HN 0.339 nan 8.250 nan 0.000 0.442 126 A N 0.388 123.244 122.820 0.059 0.000 1.902 126 A HA -0.207 4.088 4.320 -0.042 0.000 0.217 126 A C 2.350 179.948 177.584 0.024 0.000 1.181 126 A CA 1.915 53.974 52.037 0.036 0.000 0.623 126 A CB -1.039 17.988 19.000 0.045 0.000 0.818 126 A HN 0.787 nan 8.150 nan 0.000 0.443 127 H N -0.222 118.845 119.070 -0.003 0.000 2.293 127 H HA -0.138 4.392 4.556 -0.042 0.000 0.300 127 H C 2.040 177.361 175.328 -0.012 0.000 1.082 127 H CA 1.962 58.005 56.048 -0.008 0.000 1.308 127 H CB -0.291 29.473 29.762 0.004 0.000 1.375 127 H HN 0.668 nan 8.280 nan 0.000 0.495 128 E N -0.017 120.220 120.200 0.062 0.000 2.070 128 E HA -0.184 4.140 4.350 -0.042 0.000 0.197 128 E C 2.471 179.023 176.600 -0.080 0.000 1.004 128 E CA 1.443 57.848 56.400 0.007 0.000 0.805 128 E CB -0.126 29.609 29.700 0.059 0.000 0.744 128 E HN 0.334 nan 8.360 nan 0.000 0.451 129 S N -0.536 115.126 115.700 -0.063 0.000 2.382 129 S HA -0.128 4.316 4.470 -0.042 0.000 0.228 129 S C 1.971 176.505 174.600 -0.109 0.000 1.027 129 S CA 1.245 59.401 58.200 -0.073 0.000 0.991 129 S CB -0.238 62.930 63.200 -0.053 0.000 0.823 129 S HN 0.432 nan 8.310 nan 0.000 0.469 130 A N 0.913 123.646 122.820 -0.146 0.000 1.930 130 A HA 0.297 4.592 4.320 -0.042 0.000 0.217 130 A C 2.314 179.783 177.584 -0.191 0.000 1.175 130 A CA 1.610 53.547 52.037 -0.166 0.000 0.627 130 A CB -1.058 17.834 19.000 -0.181 0.000 0.815 130 A HN 0.730 nan 8.150 nan 0.000 0.443 131 A N -0.683 121.972 122.820 -0.275 0.000 2.167 131 A HA 0.034 4.329 4.320 -0.042 0.000 0.214 131 A C 1.975 179.487 177.584 -0.119 0.000 1.151 131 A CA 1.336 53.236 52.037 -0.228 0.000 0.735 131 A CB -0.340 18.459 19.000 -0.334 0.000 0.802 131 A HN 0.519 nan 8.150 nan 0.000 0.467 132 K N 0.445 120.784 120.400 -0.101 0.000 2.032 132 K HA -0.163 4.131 4.320 -0.042 0.000 0.209 132 K C 0.242 176.811 176.600 -0.051 0.000 1.048 132 K CA 1.225 57.474 56.287 -0.063 0.000 0.927 132 K CB -0.157 32.308 32.500 -0.057 0.000 0.712 132 K HN 0.482 nan 8.250 nan 0.000 0.441 133 D N 0.888 121.255 120.400 -0.056 0.000 2.389 133 D HA -0.070 4.544 4.640 -0.042 0.000 0.247 133 D C 0.781 177.060 176.300 -0.036 0.000 1.128 133 D CA 0.186 54.160 54.000 -0.043 0.000 0.884 133 D CB 1.164 41.937 40.800 -0.045 0.000 1.194 133 D HN 0.355 nan 8.370 nan 0.000 0.441 134 E N 3.425 123.609 120.200 -0.026 0.000 2.268 134 E HA -0.187 4.137 4.350 -0.042 0.000 0.195 134 E C 1.241 177.831 176.600 -0.017 0.000 0.995 134 E CA 0.644 57.032 56.400 -0.019 0.000 0.836 134 E CB -0.021 29.671 29.700 -0.014 0.000 0.763 134 E HN 0.414 nan 8.360 nan 0.000 0.491 135 R N 0.898 121.388 120.500 -0.018 0.000 2.235 135 R HA 0.076 4.391 4.340 -0.042 0.000 0.213 135 R C 0.224 176.514 176.300 -0.016 0.000 1.059 135 R CA 0.284 56.376 56.100 -0.013 0.000 0.997 135 R CB 0.146 30.440 30.300 -0.011 0.000 0.884 135 R HN 0.020 nan 8.270 nan 0.000 0.462 136 V N 1.426 121.325 119.914 -0.025 0.000 2.455 136 V HA -0.022 4.073 4.120 -0.042 0.000 0.273 136 V C 1.447 177.528 176.094 -0.022 0.000 1.045 136 V CA 0.051 62.333 62.300 -0.030 0.000 0.976 136 V CB 1.616 33.407 31.823 -0.054 0.000 0.993 136 V HN -0.021 nan 8.190 nan 0.000 0.475 137 V N 5.251 125.158 119.914 -0.012 0.000 2.346 137 V HA 0.013 4.108 4.120 -0.042 0.000 0.244 137 V C 0.597 176.692 176.094 0.002 0.000 1.037 137 V CA 2.010 64.308 62.300 -0.003 0.000 1.029 137 V CB -0.390 31.434 31.823 0.002 0.000 0.663 137 V HN 0.928 nan 8.190 nan 0.000 0.454 138 M N -2.513 117.088 119.600 0.000 0.000 2.880 138 M HA 0.576 5.031 4.480 -0.042 0.000 0.269 138 M C -1.974 174.327 176.300 0.001 0.000 1.248 138 M CA -0.634 54.674 55.300 0.014 0.000 0.821 138 M CB 2.648 35.270 32.600 0.037 0.000 1.650 138 M HN -0.307 nan 8.290 nan 0.000 0.479 139 V N 1.406 121.337 119.914 0.029 0.000 2.276 139 V HA 0.304 4.399 4.120 -0.042 0.000 0.268 139 V C -2.192 173.958 176.094 0.092 0.000 1.032 139 V CA -1.049 61.263 62.300 0.020 0.000 0.810 139 V CB 0.626 32.404 31.823 -0.075 0.000 1.060 139 V HN 0.739 nan 8.190 nan 0.000 0.446 140 P HA -0.030 nan 4.420 nan 0.000 0.217 140 P C 0.505 177.869 177.300 0.106 0.000 1.150 140 P CA 1.324 64.474 63.100 0.082 0.000 0.832 140 P CB 0.266 32.010 31.700 0.073 0.000 0.787 141 T N -0.667 113.956 114.554 0.115 0.000 2.921 141 T HA 0.464 4.789 4.350 -0.042 0.000 0.297 141 T C -0.992 173.782 174.700 0.123 0.000 1.013 141 T CA -0.496 61.700 62.100 0.159 0.000 0.990 141 T CB 2.072 71.104 68.868 0.274 0.000 1.023 141 T HN -0.434 nan 8.240 nan 0.000 0.447 142 V N 4.254 124.261 119.914 0.154 0.000 2.588 142 V HA 0.603 4.697 4.120 -0.042 0.000 0.304 142 V C -0.546 175.683 176.094 0.224 0.000 1.042 142 V CA -0.717 61.672 62.300 0.148 0.000 0.877 142 V CB 1.786 33.688 31.823 0.132 0.000 0.996 142 V HN 0.859 nan 8.190 nan 0.000 0.425 143 M N 5.029 124.807 119.600 0.296 0.000 2.326 143 M HA 0.517 4.972 4.480 -0.042 0.000 0.306 143 M C -1.609 174.861 176.300 0.284 0.000 1.054 143 M CA -0.575 54.915 55.300 0.316 0.000 0.922 143 M CB 2.469 35.311 32.600 0.404 0.000 1.632 143 M HN 0.740 nan 8.290 nan 0.000 0.436 144 Y N 3.248 123.657 120.300 0.181 0.000 2.393 144 Y HA 0.689 5.213 4.550 -0.043 0.000 0.341 144 Y C -1.281 174.753 175.900 0.224 0.000 0.988 144 Y CA -0.654 57.559 58.100 0.189 0.000 1.078 144 Y CB 1.343 39.916 38.460 0.188 0.000 1.203 144 Y HN 0.647 nan 8.280 nan 0.000 0.453 145 K N 4.447 124.689 120.400 -0.263 0.000 2.498 145 K HA 0.430 4.724 4.320 -0.042 0.000 0.254 145 K C -2.158 174.138 176.600 -0.506 0.000 0.933 145 K CA -0.670 55.514 56.287 -0.172 0.000 0.806 145 K CB 1.696 34.172 32.500 -0.039 0.000 1.301 145 K HN 0.859 nan 8.250 nan 0.000 0.432 146 D N 2.689 122.952 120.400 -0.229 0.000 2.547 146 D HA 0.541 5.155 4.640 -0.042 0.000 0.231 146 D C -0.899 175.334 176.300 -0.111 0.000 1.099 146 D CA -0.649 53.138 54.000 -0.356 0.000 0.901 146 D CB 1.739 42.307 40.800 -0.388 0.000 1.478 146 D HN 0.484 nan 8.370 nan 0.000 0.471 147 M N 0.993 120.508 119.600 -0.142 0.000 2.465 147 M HA 0.559 5.014 4.480 -0.042 0.000 0.284 147 M C -2.203 174.110 176.300 0.022 0.000 1.212 147 M CA -0.683 54.599 55.300 -0.031 0.000 0.910 147 M CB 2.328 34.888 32.600 -0.067 0.000 1.725 147 M HN 0.381 nan 8.290 nan 0.000 0.477 148 V N 4.564 124.525 119.914 0.079 0.000 2.588 148 V HA 0.635 4.730 4.120 -0.042 0.000 0.304 148 V C -0.867 175.277 176.094 0.084 0.000 1.042 148 V CA -0.543 61.834 62.300 0.129 0.000 0.877 148 V CB 2.020 33.961 31.823 0.197 0.000 0.996 148 V HN 0.755 nan 8.190 nan 0.000 0.425 149 I N 3.949 124.564 120.570 0.076 0.000 2.498 149 I HA 0.549 4.694 4.170 -0.042 0.000 0.290 149 I C -0.443 175.703 176.117 0.049 0.000 1.032 149 I CA -0.593 60.739 61.300 0.054 0.000 1.073 149 I CB 2.132 40.151 38.000 0.032 0.000 1.251 149 I HN 0.528 nan 8.210 nan 0.000 0.426 150 K N 6.439 126.887 120.400 0.080 0.000 2.345 150 K HA 0.568 4.863 4.320 -0.042 0.000 0.255 150 K C -1.317 175.386 176.600 0.171 0.000 0.934 150 K CA -0.749 55.587 56.287 0.081 0.000 0.801 150 K CB 1.622 34.159 32.500 0.061 0.000 1.137 150 K HN 0.522 nan 8.250 nan 0.000 0.424 151 K N 4.682 125.157 120.400 0.126 0.000 2.345 151 K HA 0.505 4.800 4.320 -0.042 0.000 0.255 151 K C -0.829 175.853 176.600 0.135 0.000 0.934 151 K CA -0.723 55.682 56.287 0.198 0.000 0.801 151 K CB 1.735 34.365 32.500 0.216 0.000 1.137 151 K HN 0.504 nan 8.250 nan 0.000 0.424 152 I N 3.939 124.536 120.570 0.045 0.000 2.582 152 I HA 0.480 4.625 4.170 -0.042 0.000 0.292 152 I C -0.742 175.385 176.117 0.016 0.000 1.066 152 I CA -0.903 60.335 61.300 -0.102 0.000 1.053 152 I CB 1.875 39.586 38.000 -0.482 0.000 1.241 152 I HN 0.413 nan 8.210 nan 0.000 0.421 153 I N 4.146 124.675 120.570 -0.068 0.000 2.534 153 I HA 0.488 4.633 4.170 -0.042 0.000 0.288 153 I C -0.503 175.593 176.117 -0.035 0.000 1.077 153 I CA -0.363 60.921 61.300 -0.026 0.000 1.051 153 I CB 2.360 40.317 38.000 -0.073 0.000 1.234 153 I HN 0.466 nan 8.210 nan 0.000 0.425 154 T N 4.312 118.914 114.554 0.080 0.000 2.916 154 T HA 0.662 4.987 4.350 -0.042 0.000 0.305 154 T C -1.476 173.352 174.700 0.215 0.000 1.119 154 T CA -0.595 61.595 62.100 0.149 0.000 1.008 154 T CB 1.573 70.561 68.868 0.201 0.000 1.129 154 T HN 0.856 nan 8.240 nan 0.000 0.480 155 N N -0.077 118.735 118.700 0.187 0.000 2.853 155 N HA 0.320 5.035 4.740 -0.042 0.000 0.258 155 N C 0.549 175.923 175.510 -0.227 0.000 1.444 155 N CA -0.261 52.787 53.050 -0.004 0.000 0.837 155 N CB 0.463 38.843 38.487 -0.178 0.000 1.489 155 N HN 0.445 nan 8.380 nan 0.000 0.529 156 T N -2.097 112.152 114.554 -0.509 0.000 3.160 156 T HA 0.144 4.469 4.350 -0.042 0.000 0.257 156 T C 0.961 175.546 174.700 -0.191 0.000 1.147 156 T CA 0.442 62.200 62.100 -0.570 0.000 1.064 156 T CB -0.551 67.981 68.868 -0.560 0.000 0.949 156 T HN 0.440 nan 8.240 nan 0.000 0.526 157 L N 0.616 121.798 121.223 -0.069 0.000 2.685 157 L HA 0.485 4.800 4.340 -0.042 0.000 0.233 157 L C 1.827 178.673 176.870 -0.039 0.000 1.173 157 L CA 0.160 54.984 54.840 -0.027 0.000 0.961 157 L CB -0.175 41.903 42.059 0.031 0.000 1.217 157 L HN 0.526 nan 8.230 nan 0.000 0.478 158 G N 0.221 109.007 108.800 -0.025 0.000 2.179 158 G HA2 -0.261 3.674 3.960 -0.042 0.000 0.220 158 G HA3 -0.261 3.674 3.960 -0.042 0.000 0.220 158 G C -0.049 174.864 174.900 0.021 0.000 0.990 158 G CA -0.289 44.813 45.100 0.003 0.000 0.646 158 G HN 0.157 nan 8.290 nan 0.000 0.517 159 L N 1.710 122.944 121.223 0.019 0.000 2.455 159 L HA 0.657 4.971 4.340 -0.042 0.000 0.272 159 L C -0.441 176.454 176.870 0.043 0.000 1.174 159 L CA 0.236 55.097 54.840 0.036 0.000 0.869 159 L CB 1.090 43.178 42.059 0.049 0.000 1.130 159 L HN 0.180 nan 8.230 nan 0.000 0.474 160 D N 4.130 124.525 120.400 -0.008 0.000 2.354 160 D HA 0.409 5.024 4.640 -0.042 0.000 0.230 160 D C -1.461 174.738 176.300 -0.168 0.000 1.361 160 D CA -0.121 53.854 54.000 -0.041 0.000 0.992 160 D CB 1.144 41.952 40.800 0.013 0.000 1.409 160 D HN 0.382 nan 8.370 nan 0.000 0.573 161 V N 0.532 120.255 119.914 -0.319 0.000 2.962 161 V HA 0.893 4.987 4.120 -0.042 0.000 0.313 161 V C -0.784 175.073 176.094 -0.395 0.000 1.099 161 V CA -0.650 61.325 62.300 -0.541 0.000 0.971 161 V CB 2.365 33.483 31.823 -1.175 0.000 1.028 161 V HN 0.405 nan 8.190 nan 0.000 0.430 162 E N 1.449 121.562 120.200 -0.145 0.000 2.343 162 E HA 0.695 5.020 4.350 -0.042 0.000 0.278 162 E C -1.716 175.023 176.600 0.231 0.000 0.910 162 E CA -0.213 56.218 56.400 0.051 0.000 0.757 162 E CB 2.552 32.205 29.700 -0.078 0.000 1.218 162 E HN 1.038 nan 8.360 nan 0.000 0.435 163 S N 2.596 118.423 115.700 0.211 0.000 2.550 163 S HA 0.473 4.918 4.470 -0.042 0.000 0.270 163 S C -1.592 173.010 174.600 0.003 0.000 1.145 163 S CA -0.515 57.729 58.200 0.074 0.000 0.852 163 S CB 1.533 64.686 63.200 -0.078 0.000 1.119 163 S HN 0.474 nan 8.310 nan 0.000 0.465 164 Q N 1.934 121.724 119.800 -0.017 0.000 2.365 164 Q HA 0.699 5.014 4.340 -0.042 0.000 0.269 164 Q C -1.341 174.714 176.000 0.092 0.000 1.061 164 Q CA -0.603 55.177 55.803 -0.039 0.000 0.816 164 Q CB 2.340 30.920 28.738 -0.264 0.000 1.325 164 Q HN 0.698 nan 8.270 nan 0.000 0.446 165 M N 1.792 121.474 119.600 0.137 0.000 2.433 165 M HA 0.423 4.878 4.480 -0.042 0.000 0.290 165 M C -1.461 174.982 176.300 0.239 0.000 1.173 165 M CA -0.766 54.646 55.300 0.186 0.000 0.905 165 M CB 2.441 35.089 32.600 0.079 0.000 1.692 165 M HN 0.627 nan 8.290 nan 0.000 0.462 166 D N 0.463 121.002 120.400 0.232 0.000 2.652 166 D HA 0.930 5.544 4.640 -0.042 0.000 0.285 166 D C -0.537 175.811 176.300 0.080 0.000 1.173 166 D CA -0.595 53.502 54.000 0.163 0.000 0.981 166 D CB 1.766 42.707 40.800 0.234 0.000 1.440 166 D HN 0.885 nan 8.370 nan 0.000 0.485 167 G N -2.389 106.394 108.800 -0.028 0.000 2.337 167 G HA2 0.601 4.536 3.960 -0.042 0.000 0.298 167 G HA3 0.601 4.536 3.960 -0.042 0.000 0.298 167 G C -1.067 173.454 174.900 -0.631 0.000 1.335 167 G CA -0.167 44.858 45.100 -0.125 0.000 0.875 167 G HN 1.088 nan 8.290 nan 0.000 0.579 168 G N -1.668 106.780 108.800 -0.587 0.000 2.660 168 G HA2 0.866 4.801 3.960 -0.042 0.000 0.290 168 G HA3 0.866 4.801 3.960 -0.042 0.000 0.290 168 G C -2.016 172.794 174.900 -0.151 0.000 1.432 168 G CA -0.310 44.341 45.100 -0.748 0.000 0.807 168 G HN 1.771 nan 8.290 nan 0.000 0.485 169 F N -0.026 119.706 119.950 -0.364 0.000 2.608 169 F HA 0.806 5.308 4.527 -0.042 0.000 0.309 169 F C -2.113 173.618 175.800 -0.116 0.000 1.103 169 F CA -1.082 56.818 58.000 -0.166 0.000 0.954 169 F CB 2.222 41.106 39.000 -0.194 0.000 1.267 169 F HN 0.556 nan 8.300 nan 0.000 0.444 170 L N 6.917 127.807 121.223 -0.554 0.000 2.436 170 L HA 0.677 4.992 4.340 -0.042 0.000 0.268 170 L C -2.209 174.341 176.870 -0.534 0.000 0.974 170 L CA -0.654 53.932 54.840 -0.423 0.000 0.826 170 L CB 1.804 43.843 42.059 -0.035 0.000 1.291 170 L HN 0.623 nan 8.230 nan 0.000 0.406 171 F N 4.613 124.223 119.950 -0.566 0.000 2.569 171 F HA 0.890 5.392 4.527 -0.042 0.000 0.312 171 F C -1.061 174.703 175.800 -0.060 0.000 1.109 171 F CA -0.205 57.593 58.000 -0.337 0.000 0.919 171 F CB 1.800 40.563 39.000 -0.395 0.000 1.211 171 F HN 0.698 nan 8.300 nan 0.000 0.446 172 A N 7.354 129.699 122.820 -0.790 0.000 2.435 172 A HA 0.802 5.097 4.320 -0.042 0.000 0.304 172 A C -1.658 175.421 177.584 -0.842 0.000 1.064 172 A CA -0.790 50.865 52.037 -0.638 0.000 0.727 172 A CB 1.855 20.708 19.000 -0.245 0.000 1.284 172 A HN 0.854 nan 8.150 nan 0.000 0.415 173 M N 1.924 121.235 119.600 -0.482 0.000 2.326 173 M HA 0.661 5.116 4.480 -0.042 0.000 0.306 173 M C -0.798 175.448 176.300 -0.090 0.000 1.054 173 M CA -0.402 54.756 55.300 -0.236 0.000 0.922 173 M CB 1.769 34.336 32.600 -0.055 0.000 1.632 173 M HN 1.020 nan 8.290 nan 0.000 0.436 174 A N 5.127 127.913 122.820 -0.057 0.000 2.423 174 A HA 0.903 5.198 4.320 -0.042 0.000 0.304 174 A C -1.356 176.222 177.584 -0.010 0.000 1.104 174 A CA -0.716 51.297 52.037 -0.040 0.000 0.757 174 A CB 1.499 20.463 19.000 -0.061 0.000 1.313 174 A HN 0.855 nan 8.150 nan 0.000 0.423 175 I N 0.870 121.436 120.570 -0.008 0.000 2.465 175 I HA 0.585 4.730 4.170 -0.042 0.000 0.291 175 I C 0.326 176.440 176.117 -0.005 0.000 1.014 175 I CA -0.435 60.866 61.300 0.001 0.000 1.093 175 I CB 2.042 40.047 38.000 0.008 0.000 1.267 175 I HN 0.746 nan 8.210 nan 0.000 0.431 176 A N 5.961 128.781 122.820 -0.001 0.000 2.340 176 A HA 0.672 4.967 4.320 -0.042 0.000 0.331 176 A C -0.358 177.227 177.584 0.002 0.000 1.140 176 A CA -0.688 51.348 52.037 -0.002 0.000 0.801 176 A CB 1.174 20.176 19.000 0.003 0.000 1.234 176 A HN 0.789 nan 8.150 nan 0.000 0.469 177 R N 1.093 121.594 120.500 0.000 0.000 2.347 177 R HA 0.427 4.742 4.340 -0.042 0.000 0.304 177 R C -1.185 175.117 176.300 0.003 0.000 1.072 177 R CA 0.203 56.304 56.100 0.001 0.000 0.980 177 R CB 0.404 30.704 30.300 -0.000 0.000 0.986 177 R HN 0.861 nan 8.270 nan 0.000 0.448 178 D N 1.552 121.954 120.400 0.003 0.000 2.713 178 D HA 0.249 4.864 4.640 -0.042 0.000 0.306 178 D C 0.180 176.480 176.300 -0.000 0.000 1.299 178 D CA 0.109 54.110 54.000 0.003 0.000 0.823 178 D CB 1.071 41.874 40.800 0.006 0.000 1.353 178 D HN 0.388 nan 8.370 nan 0.000 0.447 179 A N 0.265 123.084 122.820 -0.001 0.000 1.908 179 A HA -0.055 4.240 4.320 -0.042 0.000 0.218 179 A C 0.537 178.118 177.584 -0.005 0.000 1.181 179 A CA 1.342 53.377 52.037 -0.004 0.000 0.627 179 A CB -0.734 18.262 19.000 -0.006 0.000 0.818 179 A HN 0.526 nan 8.150 nan 0.000 0.445 180 N N 0.209 118.906 118.700 -0.006 0.000 2.417 180 N HA 0.454 5.169 4.740 -0.042 0.000 0.274 180 N C -3.067 172.439 175.510 -0.006 0.000 0.987 180 N CA -1.601 51.444 53.050 -0.008 0.000 0.912 180 N CB 1.374 39.855 38.487 -0.011 0.000 1.177 180 N HN 0.029 nan 8.380 nan 0.000 0.490 181 P HA -0.010 nan 4.420 nan 0.000 0.265 181 P C -0.768 176.531 177.300 -0.002 0.000 1.187 181 P CA 0.191 63.290 63.100 -0.002 0.000 0.766 181 P CB 0.568 32.267 31.700 -0.001 0.000 0.820 182 R N 1.602 122.103 120.500 0.002 0.000 2.387 182 R HA 0.470 4.785 4.340 -0.042 0.000 0.314 182 R C 0.156 176.463 176.300 0.011 0.000 0.958 182 R CA -0.579 55.524 56.100 0.005 0.000 0.846 182 R CB 1.068 31.375 30.300 0.011 0.000 1.147 182 R HN 0.517 nan 8.270 nan 0.000 0.447 183 S N 0.272 115.981 115.700 0.016 0.000 2.593 183 S HA 0.889 5.334 4.470 -0.042 0.000 0.297 183 S C 0.092 174.719 174.600 0.046 0.000 1.112 183 S CA -0.671 57.546 58.200 0.029 0.000 1.043 183 S CB 2.315 65.536 63.200 0.036 0.000 1.054 183 S HN 0.668 nan 8.310 nan 0.000 0.516 184 G N 0.292 109.122 108.800 0.050 0.000 2.704 184 G HA2 0.694 4.628 3.960 -0.042 0.000 0.293 184 G HA3 0.694 4.628 3.960 -0.042 0.000 0.293 184 G C -0.993 173.947 174.900 0.067 0.000 1.421 184 G CA -0.370 44.774 45.100 0.073 0.000 0.870 184 G HN 1.565 nan 8.290 nan 0.000 0.492 185 S N -0.424 115.351 115.700 0.124 0.000 2.625 185 S HA 0.852 5.296 4.470 -0.042 0.000 0.271 185 S C -1.749 172.998 174.600 0.246 0.000 1.161 185 S CA -0.846 57.398 58.200 0.074 0.000 0.820 185 S CB 2.213 65.485 63.200 0.121 0.000 1.137 185 S HN 1.223 nan 8.310 nan 0.000 0.470 186 W N 1.141 122.362 121.300 -0.133 0.000 3.275 186 W HA 0.545 5.180 4.660 -0.041 0.000 0.306 186 W C -2.492 174.038 176.519 0.019 0.000 1.259 186 W CA -0.899 56.402 57.345 -0.074 0.000 1.194 186 W CB 2.015 31.389 29.460 -0.143 0.000 1.375 186 W HN 0.996 nan 8.180 nan 0.000 0.564 187 Y N 0.406 120.491 120.300 -0.359 0.000 2.588 187 Y HA 0.733 5.258 4.550 -0.042 0.000 0.343 187 Y C -1.368 174.374 175.900 -0.264 0.000 1.065 187 Y CA -1.344 56.637 58.100 -0.200 0.000 1.038 187 Y CB 1.605 40.067 38.460 0.003 0.000 1.297 187 Y HN 0.336 nan 8.280 nan 0.000 0.467 188 E N 2.311 122.524 120.200 0.022 0.000 2.248 188 E HA 0.568 4.893 4.350 -0.042 0.000 0.267 188 E C -1.657 175.064 176.600 0.202 0.000 0.877 188 E CA -0.889 55.555 56.400 0.073 0.000 0.759 188 E CB 2.924 32.679 29.700 0.092 0.000 1.182 188 E HN 0.625 nan 8.360 nan 0.000 0.418 189 L N 2.107 123.476 121.223 0.244 0.000 2.317 189 L HA 0.824 5.139 4.340 -0.042 0.000 0.281 189 L C -0.417 176.542 176.870 0.148 0.000 1.024 189 L CA -0.449 54.520 54.840 0.215 0.000 0.810 189 L CB 1.516 43.675 42.059 0.167 0.000 1.240 189 L HN 0.627 nan 8.230 nan 0.000 0.427 190 A N 2.716 125.632 122.820 0.160 0.000 2.606 190 A HA 0.549 4.843 4.320 -0.042 0.000 0.293 190 A C 0.045 177.777 177.584 0.248 0.000 1.082 190 A CA -0.650 51.499 52.037 0.187 0.000 0.685 190 A CB 1.715 20.843 19.000 0.214 0.000 1.284 190 A HN 0.770 nan 8.150 nan 0.000 0.408 191 R N -0.495 120.136 120.500 0.218 0.000 2.246 191 R HA 0.115 4.430 4.340 -0.042 0.000 0.199 191 R C 0.289 176.783 176.300 0.323 0.000 0.984 191 R CA 1.537 57.784 56.100 0.245 0.000 1.015 191 R CB 0.148 30.532 30.300 0.140 0.000 0.930 191 R HN 0.894 nan 8.270 nan 0.000 0.475 192 T N -3.881 110.771 114.554 0.164 0.000 2.903 192 T HA 0.347 4.672 4.350 -0.042 0.000 0.299 192 T C -2.433 172.007 174.700 -0.433 0.000 1.093 192 T CA -1.988 59.971 62.100 -0.236 0.000 1.002 192 T CB 2.334 71.100 68.868 -0.170 0.000 1.127 192 T HN -0.252 nan 8.240 nan 0.000 0.488 193 P HA 0.030 nan 4.420 nan 0.000 0.223 193 P C 0.924 178.126 177.300 -0.163 0.000 1.151 193 P CA 0.870 63.652 63.100 -0.530 0.000 0.787 193 P CB 0.135 31.498 31.700 -0.561 0.000 0.788 194 E N -0.036 120.066 120.200 -0.164 0.000 2.265 194 E HA -0.136 4.189 4.350 -0.042 0.000 0.196 194 E C 1.194 177.779 176.600 -0.026 0.000 0.996 194 E CA 0.991 57.345 56.400 -0.075 0.000 0.832 194 E CB -0.716 28.939 29.700 -0.076 0.000 0.756 194 E HN 0.283 nan 8.360 nan 0.000 0.491 195 D N -0.462 119.932 120.400 -0.010 0.000 2.340 195 D HA 0.051 4.666 4.640 -0.042 0.000 0.220 195 D C -0.069 176.273 176.300 0.070 0.000 1.039 195 D CA 0.211 54.233 54.000 0.037 0.000 0.866 195 D CB 0.228 41.061 40.800 0.056 0.000 0.913 195 D HN 0.167 nan 8.370 nan 0.000 0.523 196 L N 1.106 122.377 121.223 0.081 0.000 2.289 196 L HA 0.302 4.617 4.340 -0.042 0.000 0.285 196 L C 0.327 177.242 176.870 0.075 0.000 1.049 196 L CA -0.636 54.268 54.840 0.106 0.000 0.804 196 L CB 0.989 43.147 42.059 0.166 0.000 1.195 196 L HN -0.242 nan 8.230 nan 0.000 0.428 197 N N 4.198 122.939 118.700 0.068 0.000 2.564 197 N HA 0.314 5.029 4.740 -0.042 0.000 0.248 197 N C -2.228 173.308 175.510 0.043 0.000 0.986 197 N CA -2.148 50.928 53.050 0.043 0.000 0.921 197 N CB 1.888 40.390 38.487 0.026 0.000 1.136 197 N HN 0.154 nan 8.380 nan 0.000 0.509 198 P HA -0.095 nan 4.420 nan 0.000 0.217 198 P C 1.161 178.470 177.300 0.015 0.000 1.151 198 P CA 0.712 63.840 63.100 0.046 0.000 0.828 198 P CB 0.459 32.194 31.700 0.058 0.000 0.788 199 E N 0.125 120.325 120.200 0.001 0.000 2.058 199 E HA -0.268 4.057 4.350 -0.042 0.000 0.194 199 E C 2.098 178.672 176.600 -0.045 0.000 0.997 199 E CA 1.679 58.066 56.400 -0.022 0.000 0.801 199 E CB -0.967 28.719 29.700 -0.023 0.000 0.746 199 E HN 0.240 nan 8.360 nan 0.000 0.450 200 E N 0.062 120.235 120.200 -0.045 0.000 2.110 200 E HA -0.072 4.253 4.350 -0.042 0.000 0.193 200 E C 2.000 178.537 176.600 -0.105 0.000 0.988 200 E CA 1.617 57.965 56.400 -0.086 0.000 0.804 200 E CB -0.459 29.196 29.700 -0.075 0.000 0.745 200 E HN 0.592 nan 8.360 nan 0.000 0.458 201 I N -0.246 120.312 120.570 -0.020 0.000 2.202 201 I HA -0.158 3.987 4.170 -0.042 0.000 0.242 201 I C 2.359 178.462 176.117 -0.024 0.000 1.091 201 I CA 1.233 62.562 61.300 0.049 0.000 1.368 201 I CB -0.598 37.461 38.000 0.099 0.000 1.058 201 I HN 0.259 nan 8.210 nan 0.000 0.410 202 G N 0.700 109.473 108.800 -0.045 0.000 2.446 202 G HA2 -0.313 3.622 3.960 -0.042 0.000 0.217 202 G HA3 -0.313 3.622 3.960 -0.042 0.000 0.217 202 G C 1.706 176.543 174.900 -0.104 0.000 1.168 202 G CA 0.981 46.036 45.100 -0.076 0.000 0.771 202 G HN 0.310 nan 8.290 nan 0.000 0.551 203 K N 0.103 120.434 120.400 -0.115 0.000 2.057 203 K HA -0.078 4.217 4.320 -0.042 0.000 0.207 203 K C 2.612 179.106 176.600 -0.177 0.000 1.049 203 K CA 1.185 57.392 56.287 -0.134 0.000 0.931 203 K CB -0.137 32.282 32.500 -0.134 0.000 0.714 203 K HN 0.165 nan 8.250 nan 0.000 0.440 204 R N 0.379 120.726 120.500 -0.256 0.000 2.073 204 R HA -0.063 4.252 4.340 -0.042 0.000 0.234 204 R C 2.161 178.337 176.300 -0.206 0.000 1.134 204 R CA 1.613 57.479 56.100 -0.390 0.000 0.952 204 R CB -0.543 29.264 30.300 -0.822 0.000 0.850 204 R HN 0.345 nan 8.270 nan 0.000 0.433 205 A N 0.290 123.058 122.820 -0.087 0.000 1.892 205 A HA -0.220 4.074 4.320 -0.042 0.000 0.218 205 A C 2.343 179.895 177.584 -0.053 0.000 1.188 205 A CA 2.124 54.143 52.037 -0.031 0.000 0.631 205 A CB -1.147 17.804 19.000 -0.081 0.000 0.822 205 A HN 0.497 nan 8.150 nan 0.000 0.447 206 A N -0.545 122.225 122.820 -0.083 0.000 1.898 206 A HA -0.151 4.143 4.320 -0.042 0.000 0.216 206 A C 1.910 179.458 177.584 -0.060 0.000 1.181 206 A CA 1.658 53.653 52.037 -0.071 0.000 0.620 206 A CB -0.559 18.391 19.000 -0.084 0.000 0.819 206 A HN 0.643 nan 8.150 nan 0.000 0.442 207 E N -0.252 119.894 120.200 -0.090 0.000 2.085 207 E HA -0.193 4.132 4.350 -0.042 0.000 0.194 207 E C 2.020 178.597 176.600 -0.039 0.000 0.994 207 E CA 1.232 57.580 56.400 -0.086 0.000 0.801 207 E CB -0.121 29.490 29.700 -0.148 0.000 0.743 207 E HN 0.549 nan 8.360 nan 0.000 0.453 208 E N 0.389 120.572 120.200 -0.027 0.000 2.085 208 E HA -0.201 4.123 4.350 -0.042 0.000 0.194 208 E C 2.086 178.732 176.600 0.077 0.000 0.994 208 E CA 1.134 57.567 56.400 0.055 0.000 0.801 208 E CB -0.224 29.537 29.700 0.101 0.000 0.743 208 E HN 0.257 nan 8.360 nan 0.000 0.453 209 A N 1.241 124.085 122.820 0.039 0.000 1.873 209 A HA -0.120 4.175 4.320 -0.042 0.000 0.215 209 A C 2.332 179.938 177.584 0.036 0.000 1.186 209 A CA 1.026 53.083 52.037 0.034 0.000 0.616 209 A CB -0.668 18.339 19.000 0.010 0.000 0.823 209 A HN 0.153 nan 8.150 nan 0.000 0.442 210 I N 0.900 121.483 120.570 0.022 0.000 2.286 210 I HA -0.256 3.888 4.170 -0.042 0.000 0.248 210 I C 2.763 178.913 176.117 0.056 0.000 1.115 210 I CA 1.589 62.902 61.300 0.023 0.000 1.392 210 I CB -0.197 37.803 38.000 -0.001 0.000 1.065 210 I HN 0.514 nan 8.210 nan 0.000 0.418 211 S N 0.790 116.542 115.700 0.087 0.000 2.474 211 S HA -0.052 4.392 4.470 -0.042 0.000 0.235 211 S C 1.753 176.503 174.600 0.251 0.000 0.997 211 S CA 0.738 59.035 58.200 0.162 0.000 0.949 211 S CB -0.501 62.805 63.200 0.178 0.000 0.766 211 S HN 0.475 nan 8.310 nan 0.000 0.517 212 L N 0.598 121.914 121.223 0.155 0.000 2.567 212 L HA 0.399 4.714 4.340 -0.042 0.000 0.225 212 L C 0.455 177.361 176.870 0.060 0.000 1.119 212 L CA -0.150 54.734 54.840 0.074 0.000 0.871 212 L CB -0.279 41.780 42.059 -0.001 0.000 1.036 212 L HN 0.267 nan 8.230 nan 0.000 0.459 213 I N 1.022 121.631 120.570 0.064 0.000 2.683 213 I HA -0.016 4.129 4.170 -0.042 0.000 0.286 213 I C 1.406 177.559 176.117 0.059 0.000 1.175 213 I CA 0.929 62.257 61.300 0.047 0.000 1.429 213 I CB 0.292 38.314 38.000 0.037 0.000 1.371 213 I HN 0.349 nan 8.210 nan 0.000 0.569 214 G N 3.643 112.467 108.800 0.040 0.000 2.136 214 G HA2 -0.251 3.684 3.960 -0.042 0.000 0.242 214 G HA3 -0.251 3.684 3.960 -0.042 0.000 0.242 214 G C 0.333 175.262 174.900 0.048 0.000 0.989 214 G CA 0.050 45.172 45.100 0.037 0.000 0.682 214 G HN 0.591 nan 8.290 nan 0.000 0.522 215 S N 0.130 115.862 115.700 0.053 0.000 2.563 215 S HA 0.476 4.921 4.470 -0.042 0.000 0.284 215 S C 0.513 175.129 174.600 0.026 0.000 1.331 215 S CA 0.521 58.759 58.200 0.064 0.000 1.047 215 S CB 1.181 64.393 63.200 0.019 0.000 0.859 215 S HN 0.604 nan 8.310 nan 0.000 0.514 216 K N 0.933 121.365 120.400 0.052 0.000 2.443 216 K HA 0.552 4.847 4.320 -0.042 0.000 0.251 216 K C 0.142 176.751 176.600 0.015 0.000 0.972 216 K CA -0.880 55.388 56.287 -0.031 0.000 0.833 216 K CB 1.993 34.360 32.500 -0.222 0.000 1.317 216 K HN 0.728 nan 8.250 nan 0.000 0.441 217 T N 1.096 115.636 114.554 -0.022 0.000 2.898 217 T HA 0.560 4.885 4.350 -0.042 0.000 0.301 217 T C 0.217 174.894 174.700 -0.039 0.000 1.049 217 T CA -0.406 61.685 62.100 -0.015 0.000 1.095 217 T CB -0.251 68.606 68.868 -0.018 0.000 0.976 217 T HN 0.537 nan 8.240 nan 0.000 0.539 218 I N 1.413 121.957 120.570 -0.044 0.000 2.828 218 I HA 0.703 4.847 4.170 -0.042 0.000 0.302 218 I C -2.717 173.385 176.117 -0.025 0.000 1.101 218 I CA -3.053 58.183 61.300 -0.106 0.000 1.031 218 I CB 1.745 39.603 38.000 -0.236 0.000 1.231 218 I HN 0.394 nan 8.210 nan 0.000 0.427 219 P HA 0.136 nan 4.420 nan 0.000 0.268 219 P C -0.373 177.034 177.300 0.180 0.000 1.204 219 P CA -0.144 63.001 63.100 0.076 0.000 0.768 219 P CB 0.649 32.389 31.700 0.067 0.000 0.842 220 S N 1.541 117.321 115.700 0.133 0.000 2.562 220 S HA 0.589 5.034 4.470 -0.042 0.000 0.281 220 S C 0.453 175.154 174.600 0.169 0.000 1.333 220 S CA 0.406 58.706 58.200 0.168 0.000 1.052 220 S CB 0.281 63.540 63.200 0.098 0.000 0.884 220 S HN 0.833 nan 8.310 nan 0.000 0.506 221 G N 1.767 110.696 108.800 0.214 0.000 2.321 221 G HA2 0.327 4.262 3.960 -0.042 0.000 0.296 221 G HA3 0.327 4.262 3.960 -0.042 0.000 0.296 221 G C -1.912 172.969 174.900 -0.032 0.000 1.287 221 G CA -1.135 43.960 45.100 -0.009 0.000 0.846 221 G HN 0.721 nan 8.290 nan 0.000 0.508 222 K N 0.398 120.669 120.400 -0.215 0.000 2.262 222 K HA 0.558 4.853 4.320 -0.042 0.000 0.282 222 K C -1.424 175.019 176.600 -0.262 0.000 1.066 222 K CA -0.088 56.126 56.287 -0.122 0.000 0.901 222 K CB 0.904 33.352 32.500 -0.086 0.000 1.089 222 K HN 0.418 nan 8.250 nan 0.000 0.476 223 Y N 2.388 122.743 120.300 0.092 0.000 2.536 223 Y HA 0.305 4.829 4.550 -0.042 0.000 0.347 223 Y C -2.198 173.742 175.900 0.066 0.000 1.000 223 Y CA -2.941 55.224 58.100 0.108 0.000 1.051 223 Y CB 1.335 39.901 38.460 0.177 0.000 1.259 223 Y HN 0.505 nan 8.280 nan 0.000 0.468 224 P HA 0.091 nan 4.420 nan 0.000 0.268 224 P C -1.017 176.339 177.300 0.094 0.000 1.205 224 P CA 0.076 63.237 63.100 0.102 0.000 0.771 224 P CB 0.725 32.448 31.700 0.039 0.000 0.858 225 V N 4.413 124.362 119.914 0.059 0.000 2.525 225 V HA 0.197 4.292 4.120 -0.042 0.000 0.299 225 V C -0.305 175.797 176.094 0.014 0.000 1.034 225 V CA -0.746 61.585 62.300 0.052 0.000 0.863 225 V CB 1.810 33.689 31.823 0.094 0.000 0.999 225 V HN 0.342 nan 8.190 nan 0.000 0.423 226 L N 6.502 127.718 121.223 -0.011 0.000 2.268 226 L HA 0.544 4.859 4.340 -0.042 0.000 0.289 226 L C -0.121 176.788 176.870 0.066 0.000 1.064 226 L CA 0.128 54.952 54.840 -0.027 0.000 0.824 226 L CB 0.800 42.776 42.059 -0.138 0.000 1.202 226 L HN 0.790 nan 8.230 nan 0.000 0.433 227 M N 5.313 124.957 119.600 0.073 0.000 2.108 227 M HA 0.339 4.794 4.480 -0.042 0.000 0.347 227 M C 0.115 176.508 176.300 0.155 0.000 1.326 227 M CA -0.200 55.163 55.300 0.105 0.000 1.126 227 M CB 0.248 32.888 32.600 0.066 0.000 1.606 227 M HN 0.679 nan 8.290 nan 0.000 0.462 228 R N 3.198 123.826 120.500 0.213 0.000 2.694 228 R HA 0.045 4.360 4.340 -0.042 0.000 0.268 228 R C 1.186 177.569 176.300 0.137 0.000 1.061 228 R CA 0.121 56.368 56.100 0.245 0.000 1.133 228 R CB 0.643 31.067 30.300 0.206 0.000 1.020 228 R HN 0.939 nan 8.270 nan 0.000 0.475 229 N N 1.595 120.365 118.700 0.117 0.000 2.069 229 N HA -0.298 4.417 4.740 -0.042 0.000 0.196 229 N C 1.265 176.792 175.510 0.029 0.000 1.024 229 N CA 2.699 55.786 53.050 0.062 0.000 0.869 229 N CB -1.274 37.240 38.487 0.044 0.000 1.035 229 N HN 0.769 nan 8.380 nan 0.000 0.434 230 T N -2.745 111.815 114.554 0.009 0.000 2.759 230 T HA 0.043 4.367 4.350 -0.042 0.000 0.269 230 T C 2.025 176.751 174.700 0.043 0.000 1.042 230 T CA 1.690 63.781 62.100 -0.016 0.000 1.140 230 T CB -0.792 68.045 68.868 -0.050 0.000 0.864 230 T HN 0.478 nan 8.240 nan 0.000 0.455 231 A N 1.143 124.001 122.820 0.063 0.000 1.898 231 A HA 0.290 4.584 4.320 -0.042 0.000 0.214 231 A C 2.274 179.881 177.584 0.038 0.000 1.183 231 A CA 1.059 53.131 52.037 0.059 0.000 0.622 231 A CB -0.755 18.290 19.000 0.074 0.000 0.824 231 A HN 0.419 nan 8.150 nan 0.000 0.444 232 L N -0.075 121.176 121.223 0.047 0.000 2.093 232 L HA -0.040 4.275 4.340 -0.042 0.000 0.208 232 L C 2.213 179.109 176.870 0.044 0.000 1.085 232 L CA 1.440 56.309 54.840 0.049 0.000 0.755 232 L CB -0.559 41.532 42.059 0.053 0.000 0.904 232 L HN 0.390 nan 8.230 nan 0.000 0.435 233 L N -0.579 120.665 121.223 0.034 0.000 2.043 233 L HA -0.275 4.040 4.340 -0.042 0.000 0.212 233 L C 2.188 179.066 176.870 0.013 0.000 1.075 233 L CA 1.592 56.447 54.840 0.026 0.000 0.752 233 L CB -0.731 41.348 42.059 0.033 0.000 0.891 233 L HN 0.313 nan 8.230 nan 0.000 0.432 234 D N -0.565 119.841 120.400 0.010 0.000 2.120 234 D HA -0.134 4.481 4.640 -0.042 0.000 0.202 234 D C 2.033 178.306 176.300 -0.045 0.000 0.972 234 D CA 0.786 54.777 54.000 -0.014 0.000 0.837 234 D CB -0.176 40.623 40.800 -0.002 0.000 0.989 234 D HN 0.072 nan 8.370 nan 0.000 0.469 235 L N 0.446 121.642 121.223 -0.044 0.000 2.042 235 L HA -0.071 4.244 4.340 -0.042 0.000 0.210 235 L C 2.195 178.967 176.870 -0.163 0.000 1.076 235 L CA 1.428 56.209 54.840 -0.099 0.000 0.749 235 L CB -0.431 41.590 42.059 -0.064 0.000 0.893 235 L HN 0.009 nan 8.230 nan 0.000 0.432 236 M N -1.118 118.455 119.600 -0.046 0.000 2.346 236 M HA -0.230 4.225 4.480 -0.042 0.000 0.263 236 M C 1.916 178.139 176.300 -0.128 0.000 1.064 236 M CA 1.329 56.595 55.300 -0.056 0.000 1.083 236 M CB -0.258 32.385 32.600 0.072 0.000 1.399 236 M HN 0.323 nan 8.290 nan 0.000 0.435 237 E N 0.485 120.618 120.200 -0.112 0.000 2.204 237 E HA -0.221 4.103 4.350 -0.042 0.000 0.195 237 E C 1.935 178.449 176.600 -0.143 0.000 0.990 237 E CA 1.519 57.864 56.400 -0.092 0.000 0.821 237 E CB -0.261 29.395 29.700 -0.073 0.000 0.750 237 E HN 0.694 nan 8.360 nan 0.000 0.477 238 M N -0.877 118.571 119.600 -0.252 0.000 2.460 238 M HA -0.045 4.410 4.480 -0.042 0.000 0.263 238 M C 1.797 177.960 176.300 -0.228 0.000 1.071 238 M CA 1.174 56.322 55.300 -0.253 0.000 1.096 238 M CB -0.247 32.190 32.600 -0.273 0.000 1.408 238 M HN -0.057 nan 8.290 nan 0.000 0.463 239 F N 1.949 121.609 119.950 -0.483 0.000 2.293 239 F HA 0.057 4.559 4.527 -0.042 0.000 0.300 239 F C 1.789 177.540 175.800 -0.082 0.000 1.086 239 F CA 0.777 58.640 58.000 -0.229 0.000 1.375 239 F CB -0.216 38.730 39.000 -0.091 0.000 1.045 239 F HN 0.085 nan 8.300 nan 0.000 0.516 240 I N 0.960 121.488 120.570 -0.069 0.000 2.142 240 I HA -0.240 3.905 4.170 -0.042 0.000 0.240 240 I C -0.434 175.589 176.117 -0.156 0.000 1.078 240 I CA 1.321 62.553 61.300 -0.114 0.000 1.343 240 I CB -1.851 36.098 38.000 -0.086 0.000 1.046 240 I HN 0.043 nan 8.210 nan 0.000 0.405 241 P HA -0.139 nan 4.420 nan 0.000 0.220 241 P C 1.758 178.961 177.300 -0.162 0.000 1.148 241 P CA 1.553 64.575 63.100 -0.130 0.000 0.803 241 P CB -0.129 31.510 31.700 -0.102 0.000 0.782 242 M N -0.876 118.608 119.600 -0.193 0.000 2.279 242 M HA -0.078 4.376 4.480 -0.042 0.000 0.264 242 M C 1.914 178.072 176.300 -0.238 0.000 1.062 242 M CA 1.622 56.803 55.300 -0.198 0.000 1.099 242 M CB -0.757 31.739 32.600 -0.174 0.000 1.394 242 M HN 0.003 nan 8.290 nan 0.000 0.426 243 I N -3.367 117.028 120.570 -0.291 0.000 3.883 243 I HA 0.189 4.333 4.170 -0.042 0.000 0.326 243 I C 0.934 177.005 176.117 -0.077 0.000 1.283 243 I CA -0.366 60.859 61.300 -0.125 0.000 1.161 243 I CB 0.007 37.864 38.000 -0.238 0.000 1.012 243 I HN -0.064 nan 8.210 nan 0.000 0.421 244 S N 1.962 117.562 115.700 -0.167 0.000 2.498 244 S HA 0.388 4.833 4.470 -0.042 0.000 0.281 244 S C 1.520 175.942 174.600 -0.297 0.000 1.265 244 S CA 0.257 58.352 58.200 -0.175 0.000 1.071 244 S CB 1.189 64.305 63.200 -0.140 0.000 0.894 244 S HN 0.490 nan 8.310 nan 0.000 0.491 245 A N 4.324 126.940 122.820 -0.339 0.000 2.019 245 A HA -0.094 4.201 4.320 -0.042 0.000 0.219 245 A C 2.045 179.470 177.584 -0.266 0.000 1.164 245 A CA 1.683 53.469 52.037 -0.418 0.000 0.644 245 A CB -0.677 17.992 19.000 -0.551 0.000 0.805 245 A HN 0.985 nan 8.150 nan 0.000 0.449 246 E N 0.060 120.154 120.200 -0.176 0.000 2.047 246 E HA -0.213 4.112 4.350 -0.042 0.000 0.191 246 E C 1.624 178.144 176.600 -0.133 0.000 0.987 246 E CA 1.247 57.581 56.400 -0.110 0.000 0.799 246 E CB -0.167 29.492 29.700 -0.068 0.000 0.752 246 E HN 0.572 nan 8.360 nan 0.000 0.449 247 N N 0.413 119.018 118.700 -0.157 0.000 2.166 247 N HA -0.144 4.571 4.740 -0.042 0.000 0.186 247 N C 1.945 177.339 175.510 -0.193 0.000 1.019 247 N CA 1.078 54.036 53.050 -0.152 0.000 0.856 247 N CB -0.344 38.055 38.487 -0.148 0.000 0.993 247 N HN 0.073 nan 8.380 nan 0.000 0.426 248 V N 1.682 121.411 119.914 -0.307 0.000 2.295 248 V HA -0.241 3.854 4.120 -0.042 0.000 0.246 248 V C 2.320 178.278 176.094 -0.226 0.000 1.049 248 V CA 1.619 63.693 62.300 -0.377 0.000 1.024 248 V CB -0.574 30.764 31.823 -0.808 0.000 0.648 248 V HN 0.333 nan 8.190 nan 0.000 0.447 249 Q N -0.277 119.413 119.800 -0.184 0.000 2.124 249 Q HA -0.172 4.142 4.340 -0.042 0.000 0.202 249 Q C 1.937 177.893 176.000 -0.073 0.000 0.977 249 Q CA 1.200 56.945 55.803 -0.097 0.000 0.850 249 Q CB -0.159 28.542 28.738 -0.061 0.000 0.901 249 Q HN 0.557 nan 8.270 nan 0.000 0.429 250 K N 0.576 120.927 120.400 -0.081 0.000 2.458 250 K HA 0.040 4.335 4.320 -0.042 0.000 0.194 250 K C -0.257 176.309 176.600 -0.057 0.000 1.024 250 K CA -0.016 56.236 56.287 -0.059 0.000 1.108 250 K CB 0.275 32.741 32.500 -0.056 0.000 0.846 250 K HN 0.204 nan 8.250 nan 0.000 0.518 251 N N 0.676 119.335 118.700 -0.068 0.000 2.754 251 N HA -0.182 4.533 4.740 -0.042 0.000 0.248 251 N C -0.130 175.348 175.510 -0.054 0.000 1.093 251 N CA 0.706 53.723 53.050 -0.055 0.000 0.699 251 N CB -1.488 36.978 38.487 -0.035 0.000 1.016 251 N HN 0.278 nan 8.380 nan 0.000 0.552 252 L N -1.124 120.056 121.223 -0.072 0.000 3.066 252 L HA 0.256 4.571 4.340 -0.042 0.000 0.265 252 L C 0.531 177.357 176.870 -0.073 0.000 1.232 252 L CA 0.026 54.827 54.840 -0.064 0.000 1.031 252 L CB 0.697 42.716 42.059 -0.067 0.000 1.379 252 L HN 0.119 nan 8.230 nan 0.000 0.563 253 S N 0.225 115.877 115.700 -0.082 0.000 2.547 253 S HA 0.501 4.946 4.470 -0.042 0.000 0.281 253 S C -2.165 172.418 174.600 -0.028 0.000 1.118 253 S CA -1.048 57.107 58.200 -0.075 0.000 0.947 253 S CB 1.837 64.946 63.200 -0.152 0.000 1.053 253 S HN -0.075 nan 8.310 nan 0.000 0.482 254 P HA 0.156 nan 4.420 nan 0.000 0.245 254 P C 0.662 178.014 177.300 0.087 0.000 1.212 254 P CA 0.277 63.410 63.100 0.056 0.000 0.774 254 P CB -0.009 31.744 31.700 0.088 0.000 0.999 255 L N -0.918 120.360 121.223 0.092 0.000 2.611 255 L HA 0.192 4.507 4.340 -0.042 0.000 0.229 255 L C 1.324 178.324 176.870 0.218 0.000 1.137 255 L CA -0.238 54.717 54.840 0.191 0.000 0.901 255 L CB -0.336 41.912 42.059 0.316 0.000 1.098 255 L HN -0.091 nan 8.230 nan 0.000 0.456 256 K N 1.018 121.465 120.400 0.078 0.000 2.451 256 K HA 0.162 4.457 4.320 -0.042 0.000 0.280 256 K C 1.181 177.856 176.600 0.124 0.000 1.020 256 K CA 0.927 57.251 56.287 0.060 0.000 1.008 256 K CB 0.441 32.931 32.500 -0.017 0.000 0.917 256 K HN 0.203 nan 8.250 nan 0.000 0.478 257 G N 3.535 112.434 108.800 0.165 0.000 2.184 257 G HA2 -0.298 3.636 3.960 -0.042 0.000 0.264 257 G HA3 -0.298 3.636 3.960 -0.042 0.000 0.264 257 G C 0.470 175.447 174.900 0.129 0.000 0.975 257 G CA 0.663 45.841 45.100 0.130 0.000 0.642 257 G HN 0.736 nan 8.290 nan 0.000 0.536 258 K N -0.305 120.200 120.400 0.176 0.000 2.387 258 K HA 0.369 4.663 4.320 -0.042 0.000 0.198 258 K C 0.989 177.619 176.600 0.049 0.000 1.022 258 K CA -0.371 55.986 56.287 0.118 0.000 1.128 258 K CB 0.327 32.909 32.500 0.137 0.000 0.853 258 K HN 0.390 nan 8.250 nan 0.000 0.523 259 L N 0.988 122.218 121.223 0.013 0.000 2.499 259 L HA -0.018 4.297 4.340 -0.042 0.000 0.273 259 L C 1.304 178.150 176.870 -0.040 0.000 1.195 259 L CA 0.683 55.460 54.840 -0.105 0.000 0.882 259 L CB 0.270 42.255 42.059 -0.124 0.000 1.133 259 L HN 0.523 nan 8.230 nan 0.000 0.483 260 G N 1.865 110.636 108.800 -0.048 0.000 2.176 260 G HA2 -0.215 3.719 3.960 -0.042 0.000 0.253 260 G HA3 -0.215 3.719 3.960 -0.042 0.000 0.253 260 G C 0.204 175.099 174.900 -0.008 0.000 0.979 260 G CA -0.155 44.932 45.100 -0.023 0.000 0.641 260 G HN 0.616 nan 8.290 nan 0.000 0.530 261 E N 0.076 120.277 120.200 0.003 0.000 2.250 261 E HA 0.382 4.707 4.350 -0.042 0.000 0.265 261 E C -0.056 176.552 176.600 0.015 0.000 1.033 261 E CA -0.713 55.695 56.400 0.015 0.000 0.888 261 E CB 0.652 30.371 29.700 0.032 0.000 1.151 261 E HN 0.184 nan 8.360 nan 0.000 0.412 262 Q N 1.728 121.536 119.800 0.013 0.000 2.664 262 Q HA 0.079 4.394 4.340 -0.042 0.000 0.223 262 Q C 0.615 176.627 176.000 0.021 0.000 1.298 262 Q CA -0.015 55.793 55.803 0.009 0.000 0.965 262 Q CB 0.737 29.475 28.738 -0.000 0.000 1.510 262 Q HN 0.365 nan 8.270 nan 0.000 0.567 263 V N 0.775 120.711 119.914 0.037 0.000 2.719 263 V HA -0.004 4.091 4.120 -0.042 0.000 0.252 263 V C 1.045 177.153 176.094 0.024 0.000 1.065 263 V CA 1.460 63.795 62.300 0.059 0.000 1.086 263 V CB 0.228 32.120 31.823 0.116 0.000 0.700 263 V HN 0.622 nan 8.190 nan 0.000 0.467 264 G N -1.027 107.773 108.800 0.001 0.000 2.685 264 G HA2 0.320 4.254 3.960 -0.042 0.000 0.298 264 G HA3 0.320 4.254 3.960 -0.042 0.000 0.298 264 G C -0.779 174.099 174.900 -0.036 0.000 1.277 264 G CA -0.615 44.461 45.100 -0.040 0.000 0.986 264 G HN 0.088 nan 8.290 nan 0.000 0.487 265 N N 0.275 118.945 118.700 -0.050 0.000 2.441 265 N HA 0.070 4.785 4.740 -0.042 0.000 0.251 265 N C -1.447 174.043 175.510 -0.034 0.000 1.242 265 N CA -1.080 51.947 53.050 -0.040 0.000 0.898 265 N CB 1.775 40.235 38.487 -0.045 0.000 1.100 265 N HN -0.055 nan 8.380 nan 0.000 0.443 266 P HA -0.109 nan 4.420 nan 0.000 0.220 266 P C 0.489 177.772 177.300 -0.029 0.000 1.144 266 P CA 1.147 64.228 63.100 -0.031 0.000 0.800 266 P CB 0.088 31.771 31.700 -0.029 0.000 0.772 267 A N -1.225 121.579 122.820 -0.026 0.000 2.209 267 A HA 0.013 4.308 4.320 -0.042 0.000 0.212 267 A C 0.902 178.477 177.584 -0.014 0.000 1.158 267 A CA 0.707 52.732 52.037 -0.020 0.000 0.742 267 A CB -0.650 18.337 19.000 -0.022 0.000 0.790 267 A HN 0.066 nan 8.150 nan 0.000 0.472 268 V N 1.251 121.152 119.914 -0.021 0.000 2.328 268 V HA 0.395 4.490 4.120 -0.042 0.000 0.278 268 V C -0.269 175.834 176.094 0.014 0.000 1.021 268 V CA -0.255 62.035 62.300 -0.017 0.000 0.838 268 V CB 1.137 32.926 31.823 -0.056 0.000 0.999 268 V HN 0.264 nan 8.190 nan 0.000 0.447 269 S N 5.995 121.732 115.700 0.062 0.000 2.482 269 S HA 0.751 5.196 4.470 -0.042 0.000 0.303 269 S C -0.527 174.178 174.600 0.175 0.000 1.091 269 S CA -0.452 57.840 58.200 0.153 0.000 1.057 269 S CB 1.562 64.909 63.200 0.244 0.000 1.031 269 S HN 0.539 nan 8.310 nan 0.000 0.485 270 I N 2.842 123.542 120.570 0.217 0.000 2.466 270 I HA 0.415 4.560 4.170 -0.042 0.000 0.289 270 I C -0.365 175.867 176.117 0.192 0.000 1.026 270 I CA -0.553 60.850 61.300 0.172 0.000 1.078 270 I CB 1.775 39.867 38.000 0.153 0.000 1.249 270 I HN 0.319 nan 8.210 nan 0.000 0.429 271 K N 3.357 123.804 120.400 0.078 0.000 2.208 271 K HA 0.422 4.716 4.320 -0.042 0.000 0.247 271 K C -1.193 175.419 176.600 0.021 0.000 0.953 271 K CA -0.949 55.315 56.287 -0.039 0.000 0.837 271 K CB 2.039 34.409 32.500 -0.216 0.000 1.131 271 K HN 0.403 nan 8.250 nan 0.000 0.431 272 D N 2.521 122.929 120.400 0.013 0.000 2.329 272 D HA 0.279 4.893 4.640 -0.042 0.000 0.232 272 D C -1.129 175.182 176.300 0.019 0.000 1.088 272 D CA -0.355 53.669 54.000 0.040 0.000 0.835 272 D CB 0.541 41.383 40.800 0.069 0.000 1.078 272 D HN 0.283 nan 8.370 nan 0.000 0.495 273 L N 5.784 127.027 121.223 0.034 0.000 2.333 273 L HA 0.368 4.683 4.340 -0.042 0.000 0.280 273 L C -1.603 175.316 176.870 0.081 0.000 1.004 273 L CA -2.058 52.809 54.840 0.045 0.000 0.820 273 L CB 2.230 44.319 42.059 0.049 0.000 1.247 273 L HN 0.261 nan 8.230 nan 0.000 0.416 274 P HA -0.149 nan 4.420 nan 0.000 0.219 274 P C -0.806 176.612 177.300 0.195 0.000 1.146 274 P CA 1.348 64.534 63.100 0.144 0.000 0.808 274 P CB 0.108 31.895 31.700 0.145 0.000 0.779 275 Y N -1.081 119.251 120.300 0.054 0.000 2.470 275 Y HA 0.563 5.087 4.550 -0.043 0.000 0.341 275 Y C -0.953 174.999 175.900 0.088 0.000 1.021 275 Y CA -1.149 56.985 58.100 0.056 0.000 1.025 275 Y CB 1.317 39.798 38.460 0.035 0.000 1.266 275 Y HN -0.157 nan 8.280 nan 0.000 0.448 276 H N 6.854 125.504 119.070 -0.699 0.000 2.865 276 H HA 0.332 4.862 4.556 -0.042 0.000 0.362 276 H C -2.467 172.277 175.328 -0.974 0.000 1.114 276 H CA -2.333 53.354 56.048 -0.602 0.000 1.208 276 H CB 3.135 32.738 29.762 -0.264 0.000 1.727 276 H HN 0.422 nan 8.280 nan 0.000 0.534 277 P HA -0.106 nan 4.420 nan 0.000 0.217 277 P C 0.400 177.664 177.300 -0.060 0.000 1.148 277 P CA 1.529 64.435 63.100 -0.323 0.000 0.828 277 P CB 0.356 31.974 31.700 -0.137 0.000 0.783 278 K N -1.453 119.072 120.400 0.209 0.000 2.387 278 K HA 0.240 4.535 4.320 -0.042 0.000 0.203 278 K C 0.896 177.499 176.600 0.005 0.000 1.030 278 K CA -0.125 56.236 56.287 0.123 0.000 1.099 278 K CB 0.647 33.233 32.500 0.144 0.000 0.863 278 K HN 0.003 nan 8.250 nan 0.000 0.529 279 G N 1.527 110.301 108.800 -0.043 0.000 2.530 279 G HA2 0.167 4.102 3.960 -0.042 0.000 0.313 279 G HA3 0.167 4.102 3.960 -0.042 0.000 0.313 279 G C 0.593 175.412 174.900 -0.134 0.000 0.971 279 G CA -0.396 44.623 45.100 -0.135 0.000 1.237 279 G HN 0.148 nan 8.290 nan 0.000 0.446 280 L N 1.611 122.752 121.223 -0.137 0.000 2.551 280 L HA 0.000 4.315 4.340 -0.042 0.000 0.228 280 L C 2.136 178.931 176.870 -0.125 0.000 1.153 280 L CA 0.368 55.141 54.840 -0.112 0.000 0.851 280 L CB 0.144 42.127 42.059 -0.126 0.000 0.959 280 L HN 0.405 nan 8.230 nan 0.000 0.451 281 S N -0.933 114.668 115.700 -0.165 0.000 2.605 281 S HA 0.077 4.522 4.470 -0.042 0.000 0.217 281 S C 0.903 175.448 174.600 -0.091 0.000 0.958 281 S CA -0.211 57.901 58.200 -0.148 0.000 0.919 281 S CB 0.100 63.189 63.200 -0.186 0.000 0.780 281 S HN 0.246 nan 8.310 nan 0.000 0.507 282 S N 2.257 117.925 115.700 -0.052 0.000 2.552 282 S HA 0.301 4.746 4.470 -0.042 0.000 0.289 282 S C 0.237 174.875 174.600 0.063 0.000 1.304 282 S CA 0.191 58.409 58.200 0.030 0.000 1.063 282 S CB 0.767 63.993 63.200 0.044 0.000 0.848 282 S HN 0.375 nan 8.310 nan 0.000 0.499 283 T N 2.861 117.460 114.554 0.075 0.000 3.047 283 T HA 0.418 4.743 4.350 -0.042 0.000 0.340 283 T C -2.518 172.197 174.700 0.026 0.000 1.421 283 T CA -1.345 60.745 62.100 -0.016 0.000 1.090 283 T CB 1.594 70.403 68.868 -0.097 0.000 1.292 283 T HN 0.254 nan 8.240 nan 0.000 0.480 284 P HA 0.214 nan 4.420 nan 0.000 0.236 284 P C -0.165 177.343 177.300 0.348 0.000 1.177 284 P CA 0.378 63.581 63.100 0.172 0.000 0.773 284 P CB -0.292 31.548 31.700 0.233 0.000 0.878 285 F N -1.143 118.929 119.950 0.203 0.000 2.631 285 F HA 0.602 5.102 4.527 -0.045 0.000 0.308 285 F C -0.563 175.289 175.800 0.087 0.000 1.097 285 F CA -1.898 56.204 58.000 0.169 0.000 0.952 285 F CB 0.355 39.455 39.000 0.167 0.000 1.307 285 F HN -0.327 nan 8.300 nan 0.000 0.450 286 D N -0.396 120.067 120.400 0.105 0.000 2.478 286 D HA 0.168 4.783 4.640 -0.042 0.000 0.269 286 D C 0.191 176.437 176.300 -0.090 0.000 1.232 286 D CA -0.265 53.488 54.000 -0.412 0.000 1.059 286 D CB 0.363 40.600 40.800 -0.938 0.000 1.104 286 D HN 0.538 nan 8.370 nan 0.000 0.566 287 D N -1.035 119.204 120.400 -0.268 0.000 2.378 287 D HA -0.048 4.566 4.640 -0.042 0.000 0.227 287 D C 0.600 176.904 176.300 0.006 0.000 1.012 287 D CA 0.550 54.557 54.000 0.011 0.000 0.905 287 D CB 0.081 40.922 40.800 0.068 0.000 0.895 287 D HN 0.547 nan 8.370 nan 0.000 0.532 288 E N -0.636 119.531 120.200 -0.055 0.000 2.481 288 E HA 0.237 4.561 4.350 -0.042 0.000 0.198 288 E C 1.205 177.818 176.600 0.023 0.000 1.027 288 E CA 0.126 56.522 56.400 -0.006 0.000 0.900 288 E CB 0.762 30.446 29.700 -0.027 0.000 0.993 288 E HN 0.175 nan 8.360 nan 0.000 0.482 289 G N 1.359 110.180 108.800 0.035 0.000 2.179 289 G HA2 -0.280 3.655 3.960 -0.042 0.000 0.260 289 G HA3 -0.280 3.655 3.960 -0.042 0.000 0.260 289 G C 0.426 175.361 174.900 0.059 0.000 0.977 289 G CA 0.175 45.302 45.100 0.044 0.000 0.641 289 G HN 0.167 nan 8.290 nan 0.000 0.533 290 V N 2.451 122.200 119.914 -0.275 0.000 2.572 290 V HA 0.334 4.429 4.120 -0.042 0.000 0.291 290 V C -1.326 174.705 176.094 -0.104 0.000 1.039 290 V CA -1.048 60.874 62.300 -0.630 0.000 1.055 290 V CB 1.070 32.476 31.823 -0.696 0.000 0.969 290 V HN 0.150 nan 8.190 nan 0.000 0.482 291 P HA 0.083 nan 4.420 nan 0.000 0.264 291 P C 0.165 177.480 177.300 0.024 0.000 1.193 291 P CA 0.047 63.149 63.100 0.003 0.000 0.763 291 P CB 0.029 31.540 31.700 -0.316 0.000 0.810 292 T N 0.306 114.938 114.554 0.131 0.000 2.926 292 T HA 0.434 4.759 4.350 -0.042 0.000 0.307 292 T C 0.272 175.019 174.700 0.078 0.000 1.059 292 T CA -0.385 61.782 62.100 0.111 0.000 1.122 292 T CB -0.155 68.815 68.868 0.170 0.000 0.972 292 T HN 0.524 nan 8.240 nan 0.000 0.545 293 T N -0.667 113.927 114.554 0.066 0.000 2.906 293 T HA 0.553 4.878 4.350 -0.042 0.000 0.295 293 T C -0.903 173.826 174.700 0.047 0.000 1.075 293 T CA -1.075 61.053 62.100 0.046 0.000 1.005 293 T CB 2.006 70.892 68.868 0.031 0.000 1.136 293 T HN 0.851 nan 8.240 nan 0.000 0.498 294 E N 1.608 121.824 120.200 0.026 0.000 2.175 294 E HA 0.518 4.843 4.350 -0.042 0.000 0.278 294 E C -0.758 175.823 176.600 -0.031 0.000 0.969 294 E CA -0.844 55.551 56.400 -0.007 0.000 0.796 294 E CB 0.457 30.145 29.700 -0.019 0.000 1.104 294 E HN 0.724 nan 8.360 nan 0.000 0.395 295 K N 3.166 123.526 120.400 -0.067 0.000 2.597 295 K HA 0.215 4.510 4.320 -0.042 0.000 0.282 295 K C -1.483 175.047 176.600 -0.116 0.000 0.975 295 K CA -0.746 55.511 56.287 -0.051 0.000 0.867 295 K CB 0.306 32.834 32.500 0.047 0.000 1.465 295 K HN 0.303 nan 8.250 nan 0.000 0.417 296 F N 1.346 121.328 119.950 0.053 0.000 2.467 296 F HA 0.130 4.632 4.527 -0.041 0.000 0.362 296 F C 1.736 177.571 175.800 0.058 0.000 1.090 296 F CA -0.189 57.845 58.000 0.055 0.000 1.202 296 F CB 1.177 40.202 39.000 0.041 0.000 1.113 296 F HN 0.285 nan 8.300 nan 0.000 0.541 297 V N 3.457 123.520 119.914 0.248 0.000 2.331 297 V HA -0.051 4.044 4.120 -0.042 0.000 0.242 297 V C 0.711 176.932 176.094 0.213 0.000 1.034 297 V CA 0.849 63.273 62.300 0.206 0.000 1.027 297 V CB -0.234 31.738 31.823 0.248 0.000 0.667 297 V HN 0.420 nan 8.190 nan 0.000 0.457 298 L N 0.942 122.318 121.223 0.254 0.000 2.322 298 L HA 0.557 4.872 4.340 -0.042 0.000 0.281 298 L C -0.391 176.584 176.870 0.176 0.000 1.014 298 L CA -0.068 54.879 54.840 0.179 0.000 0.815 298 L CB 1.846 43.990 42.059 0.142 0.000 1.247 298 L HN 0.253 nan 8.230 nan 0.000 0.421 299 E N 4.091 124.295 120.200 0.005 0.000 2.220 299 E HA 0.197 4.522 4.350 -0.042 0.000 0.256 299 E C -0.691 175.808 176.600 -0.168 0.000 0.881 299 E CA -0.566 55.690 56.400 -0.240 0.000 0.766 299 E CB 0.755 30.145 29.700 -0.517 0.000 1.187 299 E HN 0.586 nan 8.360 nan 0.000 0.419 300 N N 3.540 122.160 118.700 -0.134 0.000 2.714 300 N HA -0.256 4.459 4.740 -0.042 0.000 0.252 300 N C 0.658 176.137 175.510 -0.052 0.000 1.014 300 N CA 1.444 54.444 53.050 -0.083 0.000 0.735 300 N CB -1.337 37.091 38.487 -0.098 0.000 0.924 300 N HN 0.990 nan 8.380 nan 0.000 0.540 301 G N -2.909 105.873 108.800 -0.030 0.000 2.234 301 G HA2 -0.344 3.591 3.960 -0.042 0.000 0.260 301 G HA3 -0.344 3.591 3.960 -0.042 0.000 0.260 301 G C 0.075 174.974 174.900 -0.001 0.000 0.987 301 G CA 0.372 45.462 45.100 -0.016 0.000 0.625 301 G HN 0.489 nan 8.290 nan 0.000 0.532 302 V N 1.746 121.652 119.914 -0.014 0.000 2.432 302 V HA 0.587 4.682 4.120 -0.042 0.000 0.275 302 V C 0.656 176.754 176.094 0.007 0.000 1.043 302 V CA -0.604 61.690 62.300 -0.010 0.000 0.925 302 V CB 1.591 33.394 31.823 -0.034 0.000 0.985 302 V HN 0.456 nan 8.190 nan 0.000 0.466 303 L N 6.908 128.138 121.223 0.011 0.000 2.369 303 L HA 0.314 4.628 4.340 -0.042 0.000 0.279 303 L C 1.057 177.885 176.870 -0.070 0.000 1.108 303 L CA 0.706 55.541 54.840 -0.007 0.000 0.852 303 L CB 0.323 42.372 42.059 -0.016 0.000 1.169 303 L HN 0.493 nan 8.230 nan 0.000 0.452 304 K N 2.339 122.708 120.400 -0.052 0.000 2.313 304 K HA 0.276 4.571 4.320 -0.042 0.000 0.197 304 K C 0.391 176.930 176.600 -0.102 0.000 1.061 304 K CA 0.449 56.708 56.287 -0.046 0.000 0.980 304 K CB 0.359 32.882 32.500 0.039 0.000 0.888 304 K HN 0.671 nan 8.250 nan 0.000 0.502 305 T N -0.281 114.173 114.554 -0.167 0.000 2.886 305 T HA 0.494 4.818 4.350 -0.042 0.000 0.330 305 T C -1.589 172.928 174.700 -0.305 0.000 1.488 305 T CA -0.707 61.278 62.100 -0.192 0.000 1.054 305 T CB 0.434 69.310 68.868 0.013 0.000 1.348 305 T HN -0.167 nan 8.240 nan 0.000 0.489 306 F N 1.905 121.880 119.950 0.042 0.000 2.380 306 F HA 0.648 5.150 4.527 -0.042 0.000 0.321 306 F C 0.580 176.320 175.800 -0.100 0.000 1.103 306 F CA -1.238 56.712 58.000 -0.084 0.000 1.067 306 F CB 0.624 39.509 39.000 -0.192 0.000 1.265 306 F HN 0.355 nan 8.300 nan 0.000 0.517 307 L N 2.162 123.415 121.223 0.049 0.000 2.334 307 L HA 0.386 4.701 4.340 -0.042 0.000 0.277 307 L C -0.181 176.566 176.870 -0.205 0.000 1.075 307 L CA -0.489 54.354 54.840 0.005 0.000 0.804 307 L CB 0.744 42.824 42.059 0.034 0.000 1.174 307 L HN 0.506 nan 8.230 nan 0.000 0.438 308 H N 1.126 120.235 119.070 0.065 0.000 2.865 308 H HA 0.410 4.940 4.556 -0.042 0.000 0.372 308 H C -0.912 174.419 175.328 0.006 0.000 1.173 308 H CA -0.802 55.271 56.048 0.040 0.000 1.147 308 H CB 2.357 32.145 29.762 0.044 0.000 1.805 308 H HN 0.620 nan 8.280 nan 0.000 0.553 309 N N 0.157 118.941 118.700 0.140 0.000 2.619 309 N HA 0.164 4.879 4.740 -0.042 0.000 0.294 309 N C 0.837 176.400 175.510 0.088 0.000 1.279 309 N CA -0.827 52.260 53.050 0.062 0.000 0.867 309 N CB 0.653 39.160 38.487 0.033 0.000 1.329 309 N HN 0.440 nan 8.380 nan 0.000 0.557 310 L N -0.631 120.631 121.223 0.065 0.000 2.042 310 L HA -0.116 4.199 4.340 -0.042 0.000 0.210 310 L C 2.477 179.417 176.870 0.117 0.000 1.076 310 L CA 1.487 56.385 54.840 0.097 0.000 0.749 310 L CB -0.420 41.726 42.059 0.146 0.000 0.893 310 L HN 0.693 nan 8.230 nan 0.000 0.432 311 K N -0.050 120.419 120.400 0.116 0.000 2.002 311 K HA -0.206 4.088 4.320 -0.042 0.000 0.209 311 K C 2.203 178.870 176.600 0.111 0.000 1.048 311 K CA 2.142 58.495 56.287 0.111 0.000 0.930 311 K CB -0.141 32.408 32.500 0.083 0.000 0.714 311 K HN 0.430 nan 8.250 nan 0.000 0.438 312 T N -1.388 113.248 114.554 0.137 0.000 2.821 312 T HA -0.041 4.283 4.350 -0.042 0.000 0.267 312 T C 1.998 176.827 174.700 0.216 0.000 1.046 312 T CA 1.073 63.295 62.100 0.203 0.000 1.139 312 T CB -0.359 68.660 68.868 0.252 0.000 0.871 312 T HN 0.257 nan 8.240 nan 0.000 0.454 313 A N 2.369 125.263 122.820 0.124 0.000 1.873 313 A HA -0.038 4.257 4.320 -0.042 0.000 0.215 313 A C 2.630 180.176 177.584 -0.062 0.000 1.186 313 A CA 1.108 53.062 52.037 -0.139 0.000 0.616 313 A CB -0.515 18.406 19.000 -0.131 0.000 0.823 313 A HN 0.352 nan 8.150 nan 0.000 0.442 314 R N 0.006 120.513 120.500 0.011 0.000 2.083 314 R HA -0.138 4.177 4.340 -0.042 0.000 0.237 314 R C 2.366 178.687 176.300 0.035 0.000 1.137 314 R CA 1.732 57.846 56.100 0.024 0.000 0.951 314 R CB -1.044 29.305 30.300 0.082 0.000 0.851 314 R HN 0.560 nan 8.270 nan 0.000 0.434 315 K N 1.457 121.892 120.400 0.058 0.000 2.032 315 K HA -0.140 4.155 4.320 -0.042 0.000 0.209 315 K C 1.755 178.384 176.600 0.048 0.000 1.048 315 K CA 1.698 58.020 56.287 0.058 0.000 0.927 315 K CB -0.158 32.382 32.500 0.067 0.000 0.712 315 K HN 0.515 nan 8.250 nan 0.000 0.441 316 E N -1.398 118.831 120.200 0.050 0.000 2.481 316 E HA 0.143 4.467 4.350 -0.042 0.000 0.195 316 E C 0.965 177.569 176.600 0.006 0.000 1.047 316 E CA 0.384 56.813 56.400 0.048 0.000 0.867 316 E CB 0.136 29.902 29.700 0.111 0.000 0.858 316 E HN 0.685 nan 8.360 nan 0.000 0.513 317 G N 1.838 110.628 108.800 -0.017 0.000 2.198 317 G HA2 -0.273 3.662 3.960 -0.042 0.000 0.257 317 G HA3 -0.273 3.662 3.960 -0.042 0.000 0.257 317 G C 0.290 175.160 174.900 -0.051 0.000 1.042 317 G CA 0.464 45.548 45.100 -0.027 0.000 0.791 317 G HN 0.291 nan 8.290 nan 0.000 0.502 318 V N -4.182 115.669 119.914 -0.104 0.000 3.103 318 V HA 0.916 5.011 4.120 -0.042 0.000 0.318 318 V C 0.282 176.297 176.094 -0.133 0.000 1.114 318 V CA -1.621 60.603 62.300 -0.128 0.000 1.020 318 V CB 1.996 33.698 31.823 -0.202 0.000 1.085 318 V HN 0.130 nan 8.190 nan 0.000 0.446 319 E N 1.949 122.094 120.200 -0.092 0.000 2.373 319 E HA 0.375 4.699 4.350 -0.042 0.000 0.267 319 E C -2.429 174.124 176.600 -0.078 0.000 1.032 319 E CA -1.871 54.495 56.400 -0.057 0.000 0.889 319 E CB 0.530 30.217 29.700 -0.022 0.000 0.984 319 E HN 0.635 nan 8.360 nan 0.000 0.425 320 P HA -0.032 nan 4.420 nan 0.000 0.267 320 P C 0.708 177.994 177.300 -0.024 0.000 1.200 320 P CA 0.371 63.447 63.100 -0.041 0.000 0.772 320 P CB 0.456 32.115 31.700 -0.068 0.000 0.855 321 T N -1.943 112.628 114.554 0.028 0.000 3.022 321 T HA 0.273 4.598 4.350 -0.042 0.000 0.250 321 T C 1.131 175.837 174.700 0.012 0.000 1.060 321 T CA 0.353 62.482 62.100 0.049 0.000 1.013 321 T CB -0.680 68.270 68.868 0.137 0.000 0.982 321 T HN 0.683 nan 8.240 nan 0.000 0.508 322 G N 1.728 110.498 108.800 -0.049 0.000 2.248 322 G HA2 -0.227 3.708 3.960 -0.042 0.000 0.263 322 G HA3 -0.227 3.708 3.960 -0.042 0.000 0.263 322 G C 0.039 174.900 174.900 -0.065 0.000 1.082 322 G CA 0.054 45.102 45.100 -0.087 0.000 0.863 322 G HN 0.614 nan 8.290 nan 0.000 0.495 323 N N -0.489 118.171 118.700 -0.067 0.000 2.241 323 N HA 0.372 5.087 4.740 -0.042 0.000 0.238 323 N C 1.066 176.513 175.510 -0.106 0.000 1.244 323 N CA 0.190 53.252 53.050 0.019 0.000 0.880 323 N CB 0.984 39.551 38.487 0.133 0.000 1.179 323 N HN 0.522 nan 8.380 nan 0.000 0.513 324 G N 0.548 109.163 108.800 -0.308 0.000 2.621 324 G HA2 0.329 4.263 3.960 -0.042 0.000 0.306 324 G HA3 0.329 4.263 3.960 -0.042 0.000 0.306 324 G C -0.785 173.847 174.900 -0.447 0.000 0.893 324 G CA -0.010 44.944 45.100 -0.243 0.000 1.486 324 G HN 0.063 nan 8.290 nan 0.000 0.477 325 F N 1.338 121.298 119.950 0.016 0.000 2.458 325 F HA 0.420 4.921 4.527 -0.044 0.000 0.330 325 F C 0.770 176.571 175.800 0.001 0.000 1.082 325 F CA -1.104 56.902 58.000 0.010 0.000 0.995 325 F CB 1.940 40.935 39.000 -0.008 0.000 1.170 325 F HN 0.370 nan 8.300 nan 0.000 0.478 326 V N 1.023 121.051 119.914 0.189 0.000 2.694 326 V HA 0.456 4.551 4.120 -0.042 0.000 0.306 326 V C 0.782 176.920 176.094 0.074 0.000 1.054 326 V CA 0.307 62.666 62.300 0.097 0.000 1.161 326 V CB 0.119 31.983 31.823 0.069 0.000 0.916 326 V HN 1.328 nan 8.190 nan 0.000 0.490 327 G N 1.905 110.728 108.800 0.038 0.000 2.195 327 G HA2 0.300 4.234 3.960 -0.042 0.000 0.246 327 G HA3 0.300 4.234 3.960 -0.042 0.000 0.246 327 G C 1.276 176.179 174.900 0.005 0.000 0.984 327 G CA 0.085 45.191 45.100 0.010 0.000 0.633 327 G HN 3.011 nan 8.290 nan 0.000 0.525 328 G N -1.192 107.629 108.800 0.034 0.000 2.326 328 G HA2 0.408 4.343 3.960 -0.042 0.000 0.413 328 G HA3 0.408 4.343 3.960 -0.042 0.000 0.413 328 G C -0.520 174.417 174.900 0.062 0.000 1.444 328 G CA -0.353 44.759 45.100 0.020 0.000 1.002 328 G HN 0.982 nan 8.290 nan 0.000 0.649 329 I N 1.039 121.630 120.570 0.035 0.000 2.556 329 I HA 0.443 4.588 4.170 -0.042 0.000 0.284 329 I C 0.981 177.138 176.117 0.066 0.000 1.114 329 I CA 0.217 61.555 61.300 0.063 0.000 1.418 329 I CB 0.684 38.685 38.000 0.001 0.000 1.394 329 I HN 0.710 nan 8.210 nan 0.000 0.552 330 R N 6.941 127.541 120.500 0.166 0.000 2.707 330 R HA 0.636 4.951 4.340 -0.042 0.000 0.272 330 R C -3.111 173.263 176.300 0.123 0.000 1.011 330 R CA -1.859 54.282 56.100 0.067 0.000 0.893 330 R CB 1.387 31.647 30.300 -0.065 0.000 1.233 330 R HN 0.134 nan 8.270 nan 0.000 0.464 331 P HA 0.006 nan 4.420 nan 0.000 0.272 331 P C 0.375 177.689 177.300 0.024 0.000 1.240 331 P CA -0.586 62.559 63.100 0.076 0.000 0.791 331 P CB 0.825 32.563 31.700 0.064 0.000 0.978 332 V N 0.256 120.207 119.914 0.062 0.000 2.278 332 V HA 0.004 4.099 4.120 -0.042 0.000 0.238 332 V C 0.905 176.997 176.094 -0.004 0.000 1.039 332 V CA 1.523 63.823 62.300 0.001 0.000 1.017 332 V CB -0.726 31.146 31.823 0.082 0.000 0.657 332 V HN 0.565 nan 8.190 nan 0.000 0.462 333 N N 1.196 119.908 118.700 0.020 0.000 2.491 333 N HA 0.386 5.101 4.740 -0.042 0.000 0.274 333 N C -1.407 174.120 175.510 0.029 0.000 1.023 333 N CA -0.316 52.736 53.050 0.004 0.000 0.902 333 N CB 2.371 40.855 38.487 -0.005 0.000 1.267 333 N HN 0.132 nan 8.380 nan 0.000 0.503 334 L N 3.059 124.306 121.223 0.041 0.000 2.261 334 L HA 0.466 4.781 4.340 -0.042 0.000 0.289 334 L C -0.282 176.621 176.870 0.057 0.000 1.059 334 L CA -0.017 54.868 54.840 0.075 0.000 0.816 334 L CB 0.535 42.661 42.059 0.112 0.000 1.191 334 L HN 0.510 nan 8.230 nan 0.000 0.431 335 M N 5.548 125.180 119.600 0.053 0.000 2.181 335 M HA 0.383 4.838 4.480 -0.042 0.000 0.323 335 M C -1.444 174.889 176.300 0.055 0.000 1.004 335 M CA -0.967 54.355 55.300 0.037 0.000 0.941 335 M CB 1.442 34.059 32.600 0.028 0.000 1.579 335 M HN 0.589 nan 8.290 nan 0.000 0.427 336 L N 6.420 127.672 121.223 0.048 0.000 2.361 336 L HA 0.347 4.661 4.340 -0.042 0.000 0.278 336 L C -0.692 176.210 176.870 0.053 0.000 1.113 336 L CA 0.201 55.069 54.840 0.047 0.000 0.849 336 L CB 0.638 42.714 42.059 0.029 0.000 1.155 336 L HN 0.690 nan 8.230 nan 0.000 0.452 337 M N 7.556 127.199 119.600 0.073 0.000 2.217 337 M HA 0.333 4.788 4.480 -0.042 0.000 0.354 337 M C -2.085 174.254 176.300 0.065 0.000 1.225 337 M CA -2.105 53.244 55.300 0.081 0.000 1.137 337 M CB 0.179 32.854 32.600 0.126 0.000 1.576 337 M HN 0.411 nan 8.290 nan 0.000 0.461 338 P HA 0.304 nan 4.420 nan 0.000 0.277 338 P C 0.038 177.365 177.300 0.045 0.000 1.240 338 P CA -0.209 62.921 63.100 0.050 0.000 0.798 338 P CB 0.763 32.494 31.700 0.053 0.000 0.979 339 G N 0.353 109.173 108.800 0.034 0.000 2.641 339 G HA2 0.220 4.155 3.960 -0.042 0.000 0.239 339 G HA3 0.220 4.155 3.960 -0.042 0.000 0.239 339 G C 0.464 175.379 174.900 0.025 0.000 1.402 339 G CA -0.303 44.812 45.100 0.026 0.000 1.046 339 G HN 0.364 nan 8.290 nan 0.000 0.565 340 E N -0.360 119.850 120.200 0.017 0.000 2.452 340 E HA 0.167 4.491 4.350 -0.042 0.000 0.197 340 E C 0.447 177.055 176.600 0.012 0.000 1.022 340 E CA 0.042 56.451 56.400 0.016 0.000 0.890 340 E CB 0.415 30.121 29.700 0.010 0.000 0.918 340 E HN 0.257 nan 8.360 nan 0.000 0.496 341 K N 1.720 122.124 120.400 0.008 0.000 2.156 341 K HA 0.373 4.668 4.320 -0.042 0.000 0.271 341 K C 0.465 177.075 176.600 0.016 0.000 0.995 341 K CA -0.157 56.130 56.287 0.000 0.000 0.890 341 K CB 1.642 34.129 32.500 -0.022 0.000 1.073 341 K HN 0.291 nan 8.250 nan 0.000 0.454 342 S N 1.562 117.275 115.700 0.022 0.000 2.606 342 S HA 0.038 4.482 4.470 -0.042 0.000 0.257 342 S C 1.232 175.873 174.600 0.068 0.000 1.327 342 S CA -0.444 57.791 58.200 0.059 0.000 0.984 342 S CB 0.177 63.411 63.200 0.056 0.000 0.941 342 S HN 0.602 nan 8.310 nan 0.000 0.576 343 F N 1.277 121.218 119.950 -0.015 0.000 2.126 343 F HA -0.068 4.434 4.527 -0.042 0.000 0.299 343 F C 2.479 178.257 175.800 -0.037 0.000 1.096 343 F CA 2.222 60.208 58.000 -0.022 0.000 1.255 343 F CB -0.471 38.517 39.000 -0.021 0.000 0.997 343 F HN 0.804 nan 8.300 nan 0.000 0.479 344 E N 0.736 120.996 120.200 0.100 0.000 2.077 344 E HA -0.223 4.102 4.350 -0.042 0.000 0.193 344 E C 1.994 178.539 176.600 -0.092 0.000 0.989 344 E CA 2.020 58.422 56.400 0.003 0.000 0.800 344 E CB -0.396 29.331 29.700 0.045 0.000 0.746 344 E HN 0.595 nan 8.360 nan 0.000 0.452 345 E N -0.043 120.117 120.200 -0.068 0.000 2.110 345 E HA -0.155 4.169 4.350 -0.042 0.000 0.193 345 E C 2.242 178.767 176.600 -0.126 0.000 0.988 345 E CA 1.071 57.424 56.400 -0.078 0.000 0.804 345 E CB -0.164 29.509 29.700 -0.044 0.000 0.745 345 E HN 0.311 nan 8.360 nan 0.000 0.458 346 L N 0.666 121.779 121.223 -0.183 0.000 2.046 346 L HA -0.204 4.111 4.340 -0.042 0.000 0.208 346 L C 2.501 179.199 176.870 -0.287 0.000 1.077 346 L CA 0.864 55.564 54.840 -0.234 0.000 0.747 346 L CB -0.385 41.496 42.059 -0.297 0.000 0.896 346 L HN 0.207 nan 8.230 nan 0.000 0.432 347 L N -0.390 120.600 121.223 -0.388 0.000 2.012 347 L HA -0.283 4.032 4.340 -0.042 0.000 0.210 347 L C 2.975 179.723 176.870 -0.204 0.000 1.073 347 L CA 1.508 56.150 54.840 -0.329 0.000 0.748 347 L CB -0.516 41.361 42.059 -0.305 0.000 0.891 347 L HN 0.130 nan 8.230 nan 0.000 0.431 348 K N -0.848 119.458 120.400 -0.156 0.000 2.057 348 K HA -0.146 4.149 4.320 -0.042 0.000 0.207 348 K C 1.905 178.447 176.600 -0.098 0.000 1.049 348 K CA 1.095 57.317 56.287 -0.108 0.000 0.931 348 K CB -0.534 31.919 32.500 -0.080 0.000 0.714 348 K HN 0.453 nan 8.250 nan 0.000 0.440 349 E N 0.052 120.189 120.200 -0.104 0.000 2.077 349 E HA -0.121 4.204 4.350 -0.042 0.000 0.193 349 E C 2.069 178.615 176.600 -0.090 0.000 0.989 349 E CA 1.367 57.715 56.400 -0.086 0.000 0.800 349 E CB -0.261 29.389 29.700 -0.083 0.000 0.746 349 E HN 0.417 nan 8.360 nan 0.000 0.452 350 M N 0.270 119.798 119.600 -0.120 0.000 2.117 350 M HA -0.237 4.218 4.480 -0.042 0.000 0.262 350 M C 1.091 177.323 176.300 -0.114 0.000 1.065 350 M CA 2.343 57.573 55.300 -0.117 0.000 1.114 350 M CB 0.090 32.598 32.600 -0.154 0.000 1.361 350 M HN 0.037 nan 8.290 nan 0.000 0.408 351 D N -0.393 119.928 120.400 -0.132 0.000 3.587 351 D HA -0.287 4.327 4.640 -0.042 0.000 0.199 351 D C 0.389 176.591 176.300 -0.163 0.000 1.393 351 D CA 2.180 56.109 54.000 -0.119 0.000 2.278 351 D CB -0.375 40.382 40.800 -0.072 0.000 1.271 351 D HN 0.540 nan 8.370 nan 0.000 0.427 352 R N -0.063 120.331 120.500 -0.176 0.000 2.533 352 R HA 0.606 4.921 4.340 -0.042 0.000 0.288 352 R C -0.266 175.846 176.300 -0.314 0.000 1.039 352 R CA 0.053 55.989 56.100 -0.274 0.000 0.909 352 R CB 1.495 31.750 30.300 -0.075 0.000 1.195 352 R HN 0.435 nan 8.270 nan 0.000 0.438 353 G N 1.246 109.628 108.800 -0.696 0.000 2.345 353 G HA2 0.194 4.129 3.960 -0.042 0.000 0.285 353 G HA3 0.194 4.129 3.960 -0.042 0.000 0.285 353 G C -1.930 172.621 174.900 -0.581 0.000 1.297 353 G CA -0.537 44.313 45.100 -0.417 0.000 0.875 353 G HN 0.406 nan 8.290 nan 0.000 0.506 354 V N 0.017 119.818 119.914 -0.189 0.000 2.513 354 V HA 0.635 4.730 4.120 -0.042 0.000 0.299 354 V C 0.174 176.261 176.094 -0.012 0.000 1.035 354 V CA -0.714 61.543 62.300 -0.072 0.000 0.889 354 V CB 1.580 33.406 31.823 0.004 0.000 0.988 354 V HN 0.707 nan 8.190 nan 0.000 0.440 355 V N 5.576 125.529 119.914 0.065 0.000 2.407 355 V HA 0.417 4.511 4.120 -0.042 0.000 0.278 355 V C -0.113 176.104 176.094 0.204 0.000 1.037 355 V CA -0.483 61.914 62.300 0.163 0.000 0.900 355 V CB 1.448 33.440 31.823 0.281 0.000 0.983 355 V HN 0.539 nan 8.190 nan 0.000 0.459 356 I N 5.202 125.877 120.570 0.175 0.000 2.321 356 I HA 0.280 4.425 4.170 -0.042 0.000 0.291 356 I C 1.327 177.555 176.117 0.185 0.000 0.998 356 I CA 0.023 61.416 61.300 0.156 0.000 1.227 356 I CB 1.467 39.538 38.000 0.119 0.000 1.368 356 I HN 0.807 nan 8.210 nan 0.000 0.466 357 T N 1.950 116.617 114.554 0.189 0.000 3.023 357 T HA 0.269 4.594 4.350 -0.042 0.000 0.249 357 T C 0.535 175.322 174.700 0.145 0.000 1.050 357 T CA 0.124 62.341 62.100 0.195 0.000 1.088 357 T CB 0.644 69.672 68.868 0.267 0.000 0.946 357 T HN 0.475 nan 8.240 nan 0.000 0.480 358 E N 1.131 121.404 120.200 0.123 0.000 2.390 358 E HA 0.579 4.904 4.350 -0.042 0.000 0.277 358 E C -1.256 175.403 176.600 0.099 0.000 0.939 358 E CA -0.850 55.615 56.400 0.108 0.000 0.769 358 E CB 2.791 32.561 29.700 0.117 0.000 1.251 358 E HN 0.266 nan 8.360 nan 0.000 0.450 359 V N -1.467 118.500 119.914 0.088 0.000 2.823 359 V HA 0.810 4.905 4.120 -0.042 0.000 0.312 359 V C -0.513 175.642 176.094 0.103 0.000 1.072 359 V CA -0.804 61.550 62.300 0.091 0.000 0.937 359 V CB 2.041 33.888 31.823 0.041 0.000 1.013 359 V HN 0.569 nan 8.190 nan 0.000 0.430 360 E N 1.545 121.834 120.200 0.148 0.000 2.336 360 E HA 0.780 5.105 4.350 -0.042 0.000 0.267 360 E C 0.398 177.107 176.600 0.181 0.000 0.906 360 E CA -0.120 56.376 56.400 0.160 0.000 0.781 360 E CB 1.786 31.601 29.700 0.192 0.000 1.261 360 E HN 1.663 nan 8.360 nan 0.000 0.436 361 G N 1.595 110.487 108.800 0.154 0.000 2.171 361 G HA2 -0.255 3.679 3.960 -0.042 0.000 0.238 361 G HA3 -0.255 3.679 3.960 -0.042 0.000 0.238 361 G C 0.777 175.734 174.900 0.096 0.000 1.039 361 G CA 0.277 45.468 45.100 0.151 0.000 0.759 361 G HN 0.353 nan 8.290 nan 0.000 0.501 362 M N -0.556 119.090 119.600 0.077 0.000 2.117 362 M HA -0.078 4.377 4.480 -0.042 0.000 0.262 362 M C 2.025 178.359 176.300 0.057 0.000 1.065 362 M CA 2.024 57.352 55.300 0.046 0.000 1.114 362 M CB -1.129 31.482 32.600 0.019 0.000 1.361 362 M HN 0.601 nan 8.290 nan 0.000 0.408 363 H N 0.070 119.136 119.070 -0.007 0.000 2.289 363 H HA -0.176 4.355 4.556 -0.042 0.000 0.294 363 H C 1.631 176.957 175.328 -0.003 0.000 1.095 363 H CA 2.287 58.328 56.048 -0.012 0.000 1.256 363 H CB 0.347 30.102 29.762 -0.012 0.000 1.359 363 H HN 0.371 nan 8.280 nan 0.000 0.487 364 A N -0.593 122.182 122.820 -0.076 0.000 2.220 364 A HA 0.201 4.496 4.320 -0.042 0.000 0.211 364 A C 2.334 179.877 177.584 -0.068 0.000 1.176 364 A CA 0.641 52.601 52.037 -0.128 0.000 0.834 364 A CB -0.053 18.938 19.000 -0.015 0.000 0.868 364 A HN 0.525 nan 8.150 nan 0.000 0.488 365 G N -1.041 107.744 108.800 -0.024 0.000 2.921 365 G HA2 0.441 4.375 3.960 -0.042 0.000 0.213 365 G HA3 0.441 4.375 3.960 -0.042 0.000 0.213 365 G C 0.449 175.377 174.900 0.046 0.000 1.143 365 G CA 0.784 45.881 45.100 -0.006 0.000 0.764 365 G HN 0.737 nan 8.290 nan 0.000 0.542 366 A N 0.698 123.537 122.820 0.032 0.000 2.304 366 A HA 0.618 4.912 4.320 -0.042 0.000 0.314 366 A C -0.912 176.684 177.584 0.021 0.000 1.187 366 A CA -0.687 51.392 52.037 0.070 0.000 0.810 366 A CB 0.865 19.883 19.000 0.030 0.000 1.183 366 A HN 0.068 nan 8.150 nan 0.000 0.487 367 N N 2.005 120.732 118.700 0.045 0.000 2.501 367 N HA 0.144 4.859 4.740 -0.042 0.000 0.245 367 N C 1.022 176.546 175.510 0.023 0.000 0.974 367 N CA 0.292 53.348 53.050 0.010 0.000 0.941 367 N CB 1.481 39.971 38.487 0.005 0.000 1.122 367 N HN 0.559 nan 8.380 nan 0.000 0.507 368 S N 3.470 119.165 115.700 -0.008 0.000 2.453 368 S HA -0.022 4.423 4.470 -0.042 0.000 0.231 368 S C 1.841 176.442 174.600 0.001 0.000 1.005 368 S CA 0.361 58.555 58.200 -0.010 0.000 0.949 368 S CB -0.187 62.985 63.200 -0.047 0.000 0.774 368 S HN 0.616 nan 8.310 nan 0.000 0.510 369 I N 2.592 123.158 120.570 -0.006 0.000 2.193 369 I HA -0.124 4.021 4.170 -0.042 0.000 0.240 369 I C 2.904 179.029 176.117 0.015 0.000 1.084 369 I CA 1.454 62.749 61.300 -0.008 0.000 1.365 369 I CB -0.499 37.489 38.000 -0.019 0.000 1.064 369 I HN 0.490 nan 8.210 nan 0.000 0.410 370 S N 0.095 115.809 115.700 0.023 0.000 2.446 370 S HA 0.151 4.595 4.470 -0.042 0.000 0.225 370 S C 1.822 176.465 174.600 0.072 0.000 1.016 370 S CA 0.553 58.774 58.200 0.035 0.000 0.943 370 S CB 0.361 63.572 63.200 0.019 0.000 0.786 370 S HN 0.607 nan 8.310 nan 0.000 0.508 371 G N 0.848 109.708 108.800 0.100 0.000 2.179 371 G HA2 -0.215 3.719 3.960 -0.042 0.000 0.260 371 G HA3 -0.215 3.719 3.960 -0.042 0.000 0.260 371 G C -0.168 174.851 174.900 0.199 0.000 0.977 371 G CA 0.203 45.413 45.100 0.184 0.000 0.641 371 G HN 0.513 nan 8.290 nan 0.000 0.533 372 E N 0.286 120.542 120.200 0.094 0.000 2.373 372 E HA 0.546 4.871 4.350 -0.042 0.000 0.267 372 E C 0.235 176.889 176.600 0.090 0.000 1.032 372 E CA -0.023 56.383 56.400 0.010 0.000 0.889 372 E CB 0.495 30.171 29.700 -0.039 0.000 0.984 372 E HN 0.635 nan 8.360 nan 0.000 0.425 373 F N -1.209 118.764 119.950 0.038 0.000 2.588 373 F HA 0.644 5.146 4.527 -0.042 0.000 0.314 373 F C -0.379 175.419 175.800 -0.003 0.000 1.069 373 F CA -1.145 56.866 58.000 0.018 0.000 0.931 373 F CB 1.780 40.809 39.000 0.048 0.000 1.260 373 F HN 0.125 nan 8.300 nan 0.000 0.465 374 S N 3.448 119.230 115.700 0.137 0.000 2.737 374 S HA 0.752 5.197 4.470 -0.042 0.000 0.269 374 S C -1.607 173.000 174.600 0.011 0.000 1.150 374 S CA -0.450 57.767 58.200 0.029 0.000 1.077 374 S CB 0.369 63.523 63.200 -0.076 0.000 1.075 374 S HN 0.740 nan 8.310 nan 0.000 0.476 375 L N 4.215 125.473 121.223 0.058 0.000 2.401 375 L HA 0.654 4.969 4.340 -0.042 0.000 0.266 375 L C -0.825 176.027 176.870 -0.030 0.000 0.991 375 L CA -0.914 53.928 54.840 0.003 0.000 0.818 375 L CB 1.542 43.671 42.059 0.117 0.000 1.321 375 L HN 0.479 nan 8.230 nan 0.000 0.413 376 F N 1.691 121.692 119.950 0.087 0.000 2.553 376 F HA 0.463 4.965 4.527 -0.042 0.000 0.356 376 F C 0.792 176.632 175.800 0.067 0.000 1.142 376 F CA 0.123 58.164 58.000 0.069 0.000 1.322 376 F CB 0.644 39.677 39.000 0.054 0.000 1.126 376 F HN 0.505 nan 8.300 nan 0.000 0.599 377 A N 2.805 125.787 122.820 0.270 0.000 2.594 377 A HA 0.770 5.064 4.320 -0.042 0.000 0.291 377 A C -1.133 176.516 177.584 0.109 0.000 1.105 377 A CA -1.083 51.051 52.037 0.162 0.000 0.694 377 A CB 1.601 20.683 19.000 0.136 0.000 1.291 377 A HN 0.668 nan 8.150 nan 0.000 0.410 378 K N -0.214 120.229 120.400 0.072 0.000 2.259 378 K HA 0.749 5.044 4.320 -0.042 0.000 0.249 378 K C -0.008 176.577 176.600 -0.025 0.000 0.942 378 K CA -0.214 56.075 56.287 0.003 0.000 0.816 378 K CB 2.384 34.887 32.500 0.006 0.000 1.155 378 K HN 1.227 nan 8.250 nan 0.000 0.428 379 G N 0.793 109.489 108.800 -0.174 0.000 2.428 379 G HA2 0.416 4.350 3.960 -0.042 0.000 0.304 379 G HA3 0.416 4.350 3.960 -0.042 0.000 0.304 379 G C -2.176 172.441 174.900 -0.472 0.000 1.303 379 G CA -0.599 44.399 45.100 -0.171 0.000 0.825 379 G HN 0.389 nan 8.290 nan 0.000 0.484 380 Y N -1.202 119.136 120.300 0.064 0.000 2.581 380 Y HA 0.616 5.141 4.550 -0.042 0.000 0.345 380 Y C -0.380 175.533 175.900 0.021 0.000 1.036 380 Y CA -1.073 57.050 58.100 0.039 0.000 1.042 380 Y CB 2.066 40.537 38.460 0.019 0.000 1.289 380 Y HN 0.696 nan 8.280 nan 0.000 0.471 381 W N 3.272 124.505 121.300 -0.112 0.000 2.316 381 W HA 0.667 5.302 4.660 -0.042 0.000 0.321 381 W C -1.741 174.685 176.519 -0.155 0.000 1.203 381 W CA -0.644 56.562 57.345 -0.232 0.000 1.214 381 W CB 1.313 30.470 29.460 -0.506 0.000 1.169 381 W HN 0.286 nan 8.180 nan 0.000 0.561 382 V N 5.064 124.285 119.914 -1.154 0.000 2.588 382 V HA 0.258 4.353 4.120 -0.042 0.000 0.304 382 V C -0.876 174.686 176.094 -0.887 0.000 1.042 382 V CA -0.650 61.203 62.300 -0.745 0.000 0.877 382 V CB 1.735 33.269 31.823 -0.483 0.000 0.996 382 V HN 0.564 nan 8.190 nan 0.000 0.425 383 E N 3.428 123.395 120.200 -0.389 0.000 2.292 383 E HA 0.484 4.809 4.350 -0.042 0.000 0.272 383 E C -0.108 176.446 176.600 -0.076 0.000 0.881 383 E CA -0.464 55.849 56.400 -0.145 0.000 0.754 383 E CB 1.174 30.954 29.700 0.133 0.000 1.201 383 E HN 0.580 nan 8.360 nan 0.000 0.425 384 N N 3.031 121.701 118.700 -0.050 0.000 2.721 384 N HA -0.235 4.480 4.740 -0.042 0.000 0.249 384 N C 0.498 175.972 175.510 -0.061 0.000 1.072 384 N CA 1.443 54.471 53.050 -0.035 0.000 0.710 384 N CB -1.326 37.160 38.487 -0.001 0.000 0.993 384 N HN 1.017 nan 8.380 nan 0.000 0.547 385 G N -0.900 107.839 108.800 -0.103 0.000 2.155 385 G HA2 -0.323 3.612 3.960 -0.042 0.000 0.257 385 G HA3 -0.323 3.612 3.960 -0.042 0.000 0.257 385 G C -0.204 174.631 174.900 -0.108 0.000 0.983 385 G CA 0.890 45.922 45.100 -0.114 0.000 0.676 385 G HN 0.601 nan 8.290 nan 0.000 0.528 386 E N -0.807 119.331 120.200 -0.103 0.000 2.266 386 E HA 0.570 4.895 4.350 -0.042 0.000 0.268 386 E C 0.347 176.885 176.600 -0.102 0.000 0.879 386 E CA -1.093 55.259 56.400 -0.080 0.000 0.762 386 E CB 1.723 31.399 29.700 -0.040 0.000 1.199 386 E HN 0.268 nan 8.360 nan 0.000 0.422 387 I N 2.069 122.585 120.570 -0.090 0.000 2.710 387 I HA -0.042 4.103 4.170 -0.042 0.000 0.286 387 I C 0.888 176.992 176.117 -0.021 0.000 1.181 387 I CA 0.538 61.785 61.300 -0.089 0.000 1.430 387 I CB 0.863 38.773 38.000 -0.151 0.000 1.367 387 I HN 0.715 nan 8.210 nan 0.000 0.577 388 A N 5.971 128.799 122.820 0.012 0.000 1.988 388 A HA 0.225 4.519 4.320 -0.042 0.000 0.201 388 A C 0.353 178.076 177.584 0.232 0.000 1.410 388 A CA 0.445 52.556 52.037 0.124 0.000 0.832 388 A CB 0.282 19.407 19.000 0.209 0.000 0.981 388 A HN 0.832 nan 8.150 nan 0.000 0.492 389 H N -2.375 116.855 119.070 0.268 0.000 3.068 389 H HA 0.471 5.002 4.556 -0.042 0.000 0.342 389 H C 0.026 175.535 175.328 0.302 0.000 1.284 389 H CA -0.527 55.668 56.048 0.245 0.000 1.181 389 H CB 0.399 30.257 29.762 0.160 0.000 1.898 389 H HN 0.356 nan 8.280 nan 0.000 0.540 390 G N 0.234 109.225 108.800 0.318 0.000 2.614 390 G HA2 0.371 4.306 3.960 -0.042 0.000 0.239 390 G HA3 0.371 4.306 3.960 -0.042 0.000 0.239 390 G C -0.497 174.460 174.900 0.095 0.000 1.240 390 G CA -0.336 44.757 45.100 -0.012 0.000 0.842 390 G HN 0.385 nan 8.290 nan 0.000 0.584 391 V N 1.525 121.414 119.914 -0.041 0.000 2.409 391 V HA 0.277 4.372 4.120 -0.042 0.000 0.291 391 V C 0.208 176.301 176.094 -0.002 0.000 1.020 391 V CA -0.657 61.669 62.300 0.043 0.000 0.848 391 V CB 1.412 33.265 31.823 0.050 0.000 0.990 391 V HN 0.877 nan 8.190 nan 0.000 0.430 392 E N 3.421 123.632 120.200 0.018 0.000 2.283 392 E HA 0.232 4.556 4.350 -0.042 0.000 0.278 392 E C -0.324 176.288 176.600 0.020 0.000 1.027 392 E CA -0.253 56.150 56.400 0.005 0.000 0.843 392 E CB 0.561 30.263 29.700 0.004 0.000 1.062 392 E HN 0.747 nan 8.360 nan 0.000 0.401 393 D N 1.957 122.371 120.400 0.023 0.000 2.870 393 D HA -0.240 4.374 4.640 -0.042 0.000 0.228 393 D C -0.219 176.143 176.300 0.104 0.000 1.147 393 D CA 0.725 54.757 54.000 0.054 0.000 0.757 393 D CB -1.464 39.363 40.800 0.045 0.000 1.091 393 D HN 0.480 nan 8.370 nan 0.000 0.429 394 I N 0.094 120.724 120.570 0.098 0.000 2.529 394 I HA 0.146 4.291 4.170 -0.042 0.000 0.284 394 I C 0.160 176.384 176.117 0.178 0.000 1.082 394 I CA 0.449 61.817 61.300 0.113 0.000 1.406 394 I CB 0.789 38.836 38.000 0.077 0.000 1.405 394 I HN -0.156 nan 8.210 nan 0.000 0.548 395 T N 8.085 122.734 114.554 0.157 0.000 2.885 395 T HA 0.580 4.904 4.350 -0.042 0.000 0.285 395 T C -0.390 174.386 174.700 0.127 0.000 1.019 395 T CA -0.464 61.715 62.100 0.133 0.000 1.010 395 T CB 1.363 70.265 68.868 0.056 0.000 1.022 395 T HN 0.516 nan 8.240 nan 0.000 0.466 396 I N 0.208 120.869 120.570 0.152 0.000 2.603 396 I HA 0.897 5.042 4.170 -0.042 0.000 0.300 396 I C -0.193 176.072 176.117 0.246 0.000 1.017 396 I CA -0.845 60.584 61.300 0.215 0.000 1.098 396 I CB 2.225 40.394 38.000 0.281 0.000 1.279 396 I HN 0.654 nan 8.210 nan 0.000 0.437 397 S N 2.827 118.602 115.700 0.125 0.000 2.588 397 S HA 1.043 5.487 4.470 -0.042 0.000 0.275 397 S C -0.382 173.919 174.600 -0.498 0.000 1.130 397 S CA -0.170 57.904 58.200 -0.209 0.000 0.855 397 S CB 1.891 64.997 63.200 -0.156 0.000 1.116 397 S HN 1.591 nan 8.310 nan 0.000 0.472 398 G N 1.065 109.196 108.800 -1.115 0.000 2.344 398 G HA2 0.256 4.191 3.960 -0.042 0.000 0.282 398 G HA3 0.256 4.191 3.960 -0.042 0.000 0.282 398 G C -2.161 172.247 174.900 -0.820 0.000 1.281 398 G CA -0.748 43.884 45.100 -0.780 0.000 0.877 398 G HN 0.855 nan 8.290 nan 0.000 0.494 399 N N -0.379 118.170 118.700 -0.251 0.000 2.342 399 N HA 0.384 5.099 4.740 -0.042 0.000 0.293 399 N C 0.399 176.108 175.510 0.333 0.000 1.026 399 N CA -0.701 52.371 53.050 0.038 0.000 0.857 399 N CB 1.960 40.468 38.487 0.034 0.000 1.256 399 N HN 0.366 nan 8.380 nan 0.000 0.484 400 F N 3.986 124.149 119.950 0.355 0.000 2.216 400 F HA -0.023 4.479 4.527 -0.041 0.000 0.300 400 F C 1.722 177.622 175.800 0.166 0.000 1.085 400 F CA 1.208 59.392 58.000 0.307 0.000 1.326 400 F CB 0.207 39.347 39.000 0.233 0.000 1.027 400 F HN 0.559 nan 8.300 nan 0.000 0.497 401 L N -0.275 121.079 121.223 0.219 0.000 2.093 401 L HA -0.193 4.121 4.340 -0.042 0.000 0.208 401 L C 2.131 178.993 176.870 -0.013 0.000 1.085 401 L CA 1.788 56.678 54.840 0.084 0.000 0.755 401 L CB -0.875 41.283 42.059 0.166 0.000 0.904 401 L HN 0.134 nan 8.230 nan 0.000 0.435 402 D N 0.510 120.923 120.400 0.023 0.000 2.117 402 D HA -0.232 4.383 4.640 -0.042 0.000 0.197 402 D C 2.294 178.573 176.300 -0.036 0.000 0.987 402 D CA 0.946 54.947 54.000 0.000 0.000 0.829 402 D CB 0.042 40.851 40.800 0.015 0.000 0.961 402 D HN 0.209 nan 8.370 nan 0.000 0.460 403 L N -0.079 121.118 121.223 -0.044 0.000 2.042 403 L HA -0.152 4.163 4.340 -0.042 0.000 0.210 403 L C 2.271 179.011 176.870 -0.217 0.000 1.076 403 L CA 1.136 55.916 54.840 -0.099 0.000 0.749 403 L CB -0.218 41.791 42.059 -0.083 0.000 0.893 403 L HN 0.184 nan 8.230 nan 0.000 0.432 404 L N -0.681 120.332 121.223 -0.351 0.000 2.046 404 L HA -0.197 4.118 4.340 -0.042 0.000 0.208 404 L C 2.849 179.624 176.870 -0.157 0.000 1.077 404 L CA 0.836 55.486 54.840 -0.317 0.000 0.747 404 L CB -0.662 41.169 42.059 -0.379 0.000 0.896 404 L HN 0.275 nan 8.230 nan 0.000 0.432 405 R N 0.631 121.067 120.500 -0.106 0.000 2.127 405 R HA -0.130 4.184 4.340 -0.042 0.000 0.238 405 R C 1.743 178.011 176.300 -0.052 0.000 1.134 405 R CA 1.205 57.269 56.100 -0.059 0.000 0.975 405 R CB -0.328 29.953 30.300 -0.033 0.000 0.865 405 R HN 0.391 nan 8.270 nan 0.000 0.447 406 K N -0.009 120.356 120.400 -0.058 0.000 2.387 406 K HA 0.252 4.547 4.320 -0.042 0.000 0.198 406 K C 0.187 176.761 176.600 -0.044 0.000 1.022 406 K CA -0.150 56.113 56.287 -0.039 0.000 1.128 406 K CB 0.461 32.949 32.500 -0.022 0.000 0.853 406 K HN 0.026 nan 8.250 nan 0.000 0.523 407 I N 2.256 122.787 120.570 -0.065 0.000 2.363 407 I HA -0.066 4.079 4.170 -0.042 0.000 0.292 407 I C 1.274 177.364 176.117 -0.045 0.000 1.075 407 I CA -0.182 61.083 61.300 -0.059 0.000 1.333 407 I CB 1.072 39.023 38.000 -0.081 0.000 1.415 407 I HN -0.048 nan 8.210 nan 0.000 0.502 408 V N 5.491 125.383 119.914 -0.036 0.000 3.431 408 V HA 0.340 4.435 4.120 -0.042 0.000 0.253 408 V C 0.455 176.531 176.094 -0.030 0.000 1.184 408 V CA 0.338 62.619 62.300 -0.032 0.000 1.104 408 V CB -0.012 31.794 31.823 -0.028 0.000 0.799 408 V HN 0.496 nan 8.190 nan 0.000 0.462 409 L N 0.754 121.958 121.223 -0.033 0.000 2.455 409 L HA 0.677 4.992 4.340 -0.042 0.000 0.264 409 L C -1.351 175.504 176.870 -0.026 0.000 0.968 409 L CA -0.665 54.157 54.840 -0.030 0.000 0.827 409 L CB 2.674 44.709 42.059 -0.040 0.000 1.317 409 L HN -0.075 nan 8.230 nan 0.000 0.407 410 V N 1.522 121.428 119.914 -0.014 0.000 2.495 410 V HA 0.611 4.706 4.120 -0.042 0.000 0.298 410 V C 0.658 176.758 176.094 0.009 0.000 1.031 410 V CA -0.493 61.807 62.300 -0.000 0.000 0.871 410 V CB 1.616 33.443 31.823 0.007 0.000 0.988 410 V HN 0.873 nan 8.190 nan 0.000 0.432 411 G N 2.515 111.329 108.800 0.023 0.000 2.563 411 G HA2 0.291 4.225 3.960 -0.042 0.000 0.283 411 G HA3 0.291 4.225 3.960 -0.042 0.000 0.283 411 G C 0.456 175.385 174.900 0.049 0.000 1.309 411 G CA -0.090 45.033 45.100 0.039 0.000 1.022 411 G HN 0.850 nan 8.290 nan 0.000 0.501 412 N N -1.291 117.443 118.700 0.057 0.000 2.177 412 N HA 0.021 4.736 4.740 -0.042 0.000 0.218 412 N C -0.121 175.428 175.510 0.064 0.000 1.182 412 N CA -0.017 53.066 53.050 0.055 0.000 0.882 412 N CB 0.534 39.049 38.487 0.046 0.000 1.052 412 N HN 0.402 nan 8.380 nan 0.000 0.519 413 D N 0.984 121.432 120.400 0.081 0.000 2.713 413 D HA 0.076 4.691 4.640 -0.042 0.000 0.229 413 D C -0.339 176.001 176.300 0.067 0.000 1.136 413 D CA -0.570 53.479 54.000 0.081 0.000 1.010 413 D CB 0.210 41.076 40.800 0.110 0.000 1.084 413 D HN -0.126 nan 8.370 nan 0.000 0.495 414 V N 1.328 121.276 119.914 0.056 0.000 2.555 414 V HA 0.149 4.244 4.120 -0.042 0.000 0.286 414 V C 0.612 176.717 176.094 0.018 0.000 1.044 414 V CA -0.082 62.241 62.300 0.038 0.000 1.026 414 V CB 0.715 32.568 31.823 0.050 0.000 0.981 414 V HN 0.387 nan 8.190 nan 0.000 0.480 415 K N 3.541 123.932 120.400 -0.017 0.000 2.385 415 K HA 0.750 5.045 4.320 -0.042 0.000 0.248 415 K C -1.581 174.962 176.600 -0.096 0.000 0.955 415 K CA -0.656 55.598 56.287 -0.055 0.000 0.816 415 K CB 2.340 34.789 32.500 -0.085 0.000 1.250 415 K HN 0.409 nan 8.250 nan 0.000 0.434 416 V N 1.901 121.745 119.914 -0.116 0.000 2.547 416 V HA 0.421 4.516 4.120 -0.042 0.000 0.299 416 V C -0.043 176.038 176.094 -0.023 0.000 1.040 416 V CA -0.423 61.785 62.300 -0.154 0.000 0.913 416 V CB 1.477 33.139 31.823 -0.269 0.000 0.992 416 V HN 0.896 nan 8.190 nan 0.000 0.449 417 S N 1.809 117.482 115.700 -0.044 0.000 2.788 417 S HA 0.340 4.785 4.470 -0.042 0.000 0.291 417 S C 0.875 175.373 174.600 -0.170 0.000 1.061 417 S CA -0.344 57.841 58.200 -0.026 0.000 0.923 417 S CB 1.604 64.794 63.200 -0.017 0.000 1.339 417 S HN 0.750 nan 8.310 nan 0.000 0.591 418 Q N -0.290 119.339 119.800 -0.284 0.000 2.079 418 Q HA -0.009 4.305 4.340 -0.042 0.000 0.200 418 Q C 0.742 176.316 176.000 -0.711 0.000 0.974 418 Q CA 1.377 56.850 55.803 -0.550 0.000 0.840 418 Q CB -0.111 28.218 28.738 -0.683 0.000 0.898 418 Q HN 0.631 nan 8.270 nan 0.000 0.430 419 H N -1.360 117.627 119.070 -0.138 0.000 3.398 419 H HA 0.201 4.731 4.556 -0.043 0.000 0.260 419 H C 0.109 175.385 175.328 -0.085 0.000 1.189 419 H CA 0.595 56.568 56.048 -0.124 0.000 1.145 419 H CB 1.035 30.717 29.762 -0.133 0.000 1.599 419 H HN 0.170 nan 8.280 nan 0.000 0.615 420 T N -0.404 114.148 114.554 -0.004 0.000 2.906 420 T HA 0.711 5.036 4.350 -0.042 0.000 0.295 420 T C -0.319 174.352 174.700 -0.049 0.000 1.061 420 T CA -0.736 61.365 62.100 0.000 0.000 1.000 420 T CB 2.493 71.374 68.868 0.022 0.000 1.103 420 T HN 0.050 nan 8.240 nan 0.000 0.486 421 I N 1.170 121.714 120.570 -0.043 0.000 2.571 421 I HA 0.713 4.858 4.170 -0.042 0.000 0.289 421 I C -0.576 175.526 176.117 -0.025 0.000 1.115 421 I CA -1.048 60.203 61.300 -0.081 0.000 1.045 421 I CB 1.869 39.783 38.000 -0.144 0.000 1.238 421 I HN 1.113 nan 8.210 nan 0.000 0.424 422 A N 7.787 130.596 122.820 -0.018 0.000 2.594 422 A HA 0.873 5.168 4.320 -0.042 0.000 0.296 422 A C -3.078 174.519 177.584 0.021 0.000 1.061 422 A CA -1.072 50.972 52.037 0.012 0.000 0.689 422 A CB 2.281 21.296 19.000 0.024 0.000 1.280 422 A HN 0.364 nan 8.150 nan 0.000 0.406 423 P HA 0.460 nan 4.420 nan 0.000 0.284 423 P C -0.114 177.230 177.300 0.073 0.000 1.292 423 P CA -0.261 62.874 63.100 0.058 0.000 0.800 423 P CB 0.998 32.733 31.700 0.058 0.000 1.188 424 S N -0.937 114.833 115.700 0.117 0.000 2.584 424 S HA 0.376 4.821 4.470 -0.042 0.000 0.270 424 S C 0.346 174.990 174.600 0.074 0.000 1.346 424 S CA -0.357 57.928 58.200 0.141 0.000 1.018 424 S CB 0.062 63.439 63.200 0.295 0.000 0.899 424 S HN 0.476 nan 8.310 nan 0.000 0.542 425 V N 0.074 120.017 119.914 0.048 0.000 3.007 425 V HA 0.764 4.859 4.120 -0.042 0.000 0.311 425 V C -1.173 174.911 176.094 -0.016 0.000 1.120 425 V CA -1.181 61.121 62.300 0.004 0.000 0.980 425 V CB 1.707 33.525 31.823 -0.007 0.000 1.033 425 V HN 0.623 nan 8.190 nan 0.000 0.429 426 L N 3.841 125.042 121.223 -0.037 0.000 2.287 426 L HA 0.757 5.071 4.340 -0.042 0.000 0.287 426 L C -0.467 176.385 176.870 -0.031 0.000 1.022 426 L CA -0.127 54.685 54.840 -0.046 0.000 0.814 426 L CB 1.411 43.430 42.059 -0.067 0.000 1.217 426 L HN 0.670 nan 8.230 nan 0.000 0.420 427 V N 5.646 125.551 119.914 -0.015 0.000 2.370 427 V HA 0.232 4.327 4.120 -0.042 0.000 0.279 427 V C 1.280 177.377 176.094 0.006 0.000 1.029 427 V CA -0.416 61.882 62.300 -0.005 0.000 0.870 427 V CB 1.023 32.856 31.823 0.017 0.000 0.984 427 V HN 0.938 nan 8.190 nan 0.000 0.451 428 E N 3.922 124.120 120.200 -0.002 0.000 2.108 428 E HA -0.205 4.120 4.350 -0.042 0.000 0.203 428 E C 0.434 177.046 176.600 0.021 0.000 1.022 428 E CA 1.813 58.214 56.400 0.002 0.000 0.823 428 E CB 0.273 29.970 29.700 -0.005 0.000 0.744 428 E HN 0.483 nan 8.360 nan 0.000 0.456 429 V N -0.158 119.775 119.914 0.032 0.000 2.924 429 V HA 0.448 4.543 4.120 -0.042 0.000 0.300 429 V C -1.940 174.196 176.094 0.070 0.000 1.227 429 V CA -0.846 61.485 62.300 0.052 0.000 0.954 429 V CB 1.764 33.603 31.823 0.026 0.000 1.055 429 V HN 0.162 nan 8.190 nan 0.000 0.429 430 L N 3.954 125.243 121.223 0.110 0.000 2.415 430 L HA 0.716 5.031 4.340 -0.042 0.000 0.256 430 L C -0.779 176.175 176.870 0.141 0.000 1.010 430 L CA -0.249 54.666 54.840 0.125 0.000 0.826 430 L CB 2.478 44.639 42.059 0.169 0.000 1.405 430 L HN 0.665 nan 8.230 nan 0.000 0.410 431 D N 1.953 122.416 120.400 0.105 0.000 2.312 431 D HA 0.394 5.009 4.640 -0.042 0.000 0.252 431 D C -0.750 175.642 176.300 0.153 0.000 1.150 431 D CA 0.162 54.222 54.000 0.100 0.000 0.870 431 D CB 1.711 42.528 40.800 0.028 0.000 1.153 431 D HN 0.141 nan 8.370 nan 0.000 0.457 432 V N 1.264 121.307 119.914 0.215 0.000 2.656 432 V HA 0.744 4.839 4.120 -0.042 0.000 0.307 432 V C 0.158 176.361 176.094 0.182 0.000 1.051 432 V CA -0.649 61.780 62.300 0.215 0.000 0.893 432 V CB 1.727 33.708 31.823 0.263 0.000 0.999 432 V HN 0.733 nan 8.190 nan 0.000 0.426 433 A N 0.000 122.898 122.820 0.130 0.000 2.254 433 A HA 0.000 4.295 4.320 -0.042 0.000 0.244 433 A CA 0.000 52.099 52.037 0.103 0.000 0.836 433 A CB 0.000 19.043 19.000 0.072 0.000 0.831 433 A HN 0.000 nan 8.150 nan 0.000 0.486