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 1f8s_1_G DATA FIRST_RESID 5 DATA SEQUENCE NPLAEcFQEN DYEEFLEIAR NGLKATSNPK HVVIVGAGMA GLSAAYVLAG DATA SEQUENCE AGHQVTVLEA SERPGGRVRT YRNEEAGWYA NLGPMRLPEK HRIVREYIRK DATA SEQUENCE FDLRLNEFSQ ENDNAWYFIK NIRKKVGEVK KDPGLLKYPV KPSEAGKSAG DATA SEQUENCE QLYEESLGKV VEELKRTNcS YILNKYDTYS TKEYLIKEGD LSPGAVDMIG DATA SEQUENCE DLLNEDSGYY VSFIESLKHD DIFAYEKRFD EIVDGMDKLP TAMYRDIQDK DATA SEQUENCE VHFNAQVIKI QQNDQKVTVV YETLSKETPS VTADYVIVCT TSRAVRLIKF DATA SEQUENCE NPPLLPKKAH ALRSVHYRSG TKIFLTcTTK FWEDDGIHGG KSTTDLPSRF DATA SEQUENCE IYYPNHNFTN GVGVIIAYGI GDDANFFQAL DFKDCADIVF NDLSLIHQLP DATA SEQUENCE KKDIQSFcYP SVIQKWSLDK YAMGGITTFT PYQFQHFSDP LTASQGRIYF DATA SEQUENCE AGEYTAQAHG WIDSTIKSGL RAARDVNLAS EN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.305 175.510 -0.341 0.000 1.280 5 N CA 0.000 52.479 53.050 -0.951 0.000 0.885 5 N CB 0.000 37.808 38.487 -1.132 0.000 1.341 6 P HA 0.005 nan 4.420 nan 0.000 0.225 6 P C 0.739 177.977 177.300 -0.104 0.000 1.148 6 P CA 0.797 63.843 63.100 -0.090 0.000 0.779 6 P CB 0.602 32.287 31.700 -0.025 0.000 0.780 7 L N -1.647 119.507 121.223 -0.116 0.000 2.693 7 L HA 0.295 4.633 4.340 -0.002 0.000 0.235 7 L C 2.426 179.195 176.870 -0.169 0.000 1.127 7 L CA 0.093 54.855 54.840 -0.128 0.000 0.914 7 L CB -0.513 41.537 42.059 -0.015 0.000 1.193 7 L HN -0.156 nan 8.230 nan 0.000 0.502 8 A N 1.244 123.979 122.820 -0.142 0.000 1.909 8 A HA -0.341 3.978 4.320 -0.002 0.000 0.221 8 A C 2.217 179.709 177.584 -0.153 0.000 1.223 8 A CA 2.546 54.511 52.037 -0.119 0.000 0.658 8 A CB -0.601 18.306 19.000 -0.155 0.000 0.831 8 A HN 0.587 nan 8.150 nan 0.000 0.462 9 E N -0.676 119.420 120.200 -0.173 0.000 2.169 9 E HA -0.274 4.075 4.350 -0.002 0.000 0.202 9 E C 1.737 178.188 176.600 -0.249 0.000 1.016 9 E CA 1.882 58.177 56.400 -0.174 0.000 0.817 9 E CB -0.439 29.174 29.700 -0.145 0.000 0.736 9 E HN 0.658 nan 8.360 nan 0.000 0.462 10 c N -0.292 118.050 118.600 -0.430 0.000 2.500 10 c HA 0.081 4.650 4.570 -0.002 0.000 0.273 10 c C 1.169 174.798 174.090 -0.768 0.000 1.428 10 c CA -0.141 55.806 56.329 -0.637 0.000 1.766 10 c CB -1.104 40.883 42.510 -0.872 0.000 1.817 10 c HN 0.342 nan 8.230 nan 0.000 0.543 11 F N 0.566 120.421 119.950 -0.158 0.000 2.850 11 F HA 0.242 4.768 4.527 -0.002 0.000 0.306 11 F C 0.796 176.489 175.800 -0.179 0.000 1.162 11 F CA -0.331 57.562 58.000 -0.178 0.000 1.327 11 F CB -0.150 38.732 39.000 -0.196 0.000 0.953 11 F HN 0.224 nan 8.300 nan 0.000 0.507 12 Q N 1.113 120.875 119.800 -0.064 0.000 2.235 12 Q HA 0.204 4.543 4.340 -0.002 0.000 0.250 12 Q C -0.014 175.941 176.000 -0.074 0.000 0.909 12 Q CA -0.768 54.973 55.803 -0.104 0.000 0.910 12 Q CB 1.550 30.229 28.738 -0.098 0.000 1.223 12 Q HN 0.155 nan 8.270 nan 0.000 0.432 13 E N 1.908 122.040 120.200 -0.112 0.000 2.384 13 E HA -0.015 4.334 4.350 -0.002 0.000 0.266 13 E C -0.404 176.269 176.600 0.122 0.000 1.012 13 E CA -0.070 56.341 56.400 0.018 0.000 0.901 13 E CB 0.465 30.234 29.700 0.115 0.000 0.967 13 E HN 0.421 nan 8.360 nan 0.000 0.435 14 N N 2.314 121.092 118.700 0.130 0.000 2.483 14 N HA -0.079 4.659 4.740 -0.002 0.000 0.264 14 N C -0.673 174.999 175.510 0.269 0.000 1.197 14 N CA 0.245 53.388 53.050 0.155 0.000 0.927 14 N CB 0.335 38.901 38.487 0.132 0.000 1.065 14 N HN 0.267 nan 8.380 nan 0.000 0.461 15 D N 1.489 122.010 120.400 0.200 0.000 2.811 15 D HA -0.272 4.367 4.640 -0.002 0.000 0.231 15 D C 0.277 176.738 176.300 0.269 0.000 1.157 15 D CA 0.482 54.579 54.000 0.161 0.000 0.716 15 D CB -1.449 39.403 40.800 0.087 0.000 1.077 15 D HN 0.585 nan 8.370 nan 0.000 0.428 16 Y N 0.535 120.927 120.300 0.153 0.000 2.114 16 Y HA -0.244 4.305 4.550 -0.002 0.000 0.282 16 Y C 2.338 178.300 175.900 0.104 0.000 1.165 16 Y CA 2.614 60.808 58.100 0.156 0.000 1.148 16 Y CB -0.065 38.435 38.460 0.068 0.000 0.972 16 Y HN 0.268 nan 8.280 nan 0.000 0.504 17 E N -0.193 120.070 120.200 0.105 0.000 2.085 17 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 17 E C 2.252 178.785 176.600 -0.112 0.000 0.994 17 E CA 1.479 57.867 56.400 -0.019 0.000 0.801 17 E CB -0.231 29.476 29.700 0.012 0.000 0.743 17 E HN 0.609 nan 8.360 nan 0.000 0.453 18 E N -0.681 119.429 120.200 -0.149 0.000 2.058 18 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 18 E C 1.748 178.125 176.600 -0.371 0.000 0.997 18 E CA 1.348 57.569 56.400 -0.299 0.000 0.801 18 E CB -0.127 29.304 29.700 -0.447 0.000 0.746 18 E HN 0.330 nan 8.360 nan 0.000 0.450 19 F N -0.074 119.804 119.950 -0.120 0.000 2.325 19 F HA -0.107 4.419 4.527 -0.002 0.000 0.299 19 F C 2.128 177.798 175.800 -0.216 0.000 1.090 19 F CA 0.054 57.969 58.000 -0.142 0.000 1.392 19 F CB -0.021 38.902 39.000 -0.128 0.000 1.053 19 F HN 0.132 nan 8.300 nan 0.000 0.521 20 L N 0.666 121.778 121.223 -0.184 0.000 2.093 20 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 20 L C 2.286 179.059 176.870 -0.161 0.000 1.085 20 L CA 1.772 56.465 54.840 -0.245 0.000 0.755 20 L CB -0.805 41.072 42.059 -0.303 0.000 0.904 20 L HN 0.052 nan 8.230 nan 0.000 0.435 21 E N 0.067 120.186 120.200 -0.136 0.000 2.110 21 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 21 E C 2.068 178.613 176.600 -0.091 0.000 0.988 21 E CA 1.856 58.188 56.400 -0.113 0.000 0.804 21 E CB -0.420 29.213 29.700 -0.112 0.000 0.745 21 E HN 0.624 nan 8.360 nan 0.000 0.458 22 I N 0.243 120.774 120.570 -0.065 0.000 2.315 22 I HA -0.207 3.962 4.170 -0.002 0.000 0.248 22 I C 2.347 178.474 176.117 0.016 0.000 1.117 22 I CA 0.918 62.220 61.300 0.003 0.000 1.404 22 I CB -0.388 37.657 38.000 0.075 0.000 1.071 22 I HN 0.194 nan 8.210 nan 0.000 0.419 23 A N 0.876 123.671 122.820 -0.042 0.000 1.902 23 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 23 A C 2.407 179.762 177.584 -0.381 0.000 1.181 23 A CA 1.523 53.411 52.037 -0.249 0.000 0.623 23 A CB -0.498 18.289 19.000 -0.356 0.000 0.818 23 A HN 0.303 nan 8.150 nan 0.000 0.443 24 R N -0.713 119.639 120.500 -0.248 0.000 2.055 24 R HA -0.018 4.320 4.340 -0.002 0.000 0.228 24 R C 0.787 177.012 176.300 -0.126 0.000 1.143 24 R CA 1.477 57.453 56.100 -0.207 0.000 0.945 24 R CB -0.169 30.039 30.300 -0.154 0.000 0.841 24 R HN 0.490 nan 8.270 nan 0.000 0.429 25 N N -0.539 118.113 118.700 -0.080 0.000 2.187 25 N HA 0.134 4.873 4.740 -0.002 0.000 0.212 25 N C 0.202 175.708 175.510 -0.007 0.000 1.152 25 N CA 0.741 53.765 53.050 -0.042 0.000 0.872 25 N CB 1.674 40.133 38.487 -0.046 0.000 1.025 25 N HN 0.312 nan 8.380 nan 0.000 0.514 26 G N 1.088 109.901 108.800 0.022 0.000 2.795 26 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.664 26 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.664 26 G C -0.497 174.425 174.900 0.036 0.000 1.381 26 G CA -0.727 44.411 45.100 0.063 0.000 0.853 26 G HN 0.128 nan 8.290 nan 0.000 0.545 27 L N -0.024 121.229 121.223 0.051 0.000 2.475 27 L HA 0.384 4.723 4.340 -0.002 0.000 0.253 27 L C 1.418 178.294 176.870 0.009 0.000 1.198 27 L CA -0.500 54.359 54.840 0.031 0.000 0.814 27 L CB 0.537 42.627 42.059 0.053 0.000 1.134 27 L HN 0.717 nan 8.230 nan 0.000 0.478 28 K N 1.529 121.929 120.400 -0.001 0.000 2.412 28 K HA 0.237 4.556 4.320 -0.002 0.000 0.284 28 K C -0.216 176.378 176.600 -0.009 0.000 1.046 28 K CA -0.455 55.825 56.287 -0.011 0.000 0.999 28 K CB 0.704 33.195 32.500 -0.015 0.000 0.941 28 K HN 0.631 nan 8.250 nan 0.000 0.474 29 A N 3.873 126.679 122.820 -0.024 0.000 2.587 29 A HA -0.037 4.282 4.320 -0.002 0.000 0.235 29 A C 0.356 177.905 177.584 -0.058 0.000 1.044 29 A CA 0.491 52.501 52.037 -0.045 0.000 0.754 29 A CB 0.126 19.099 19.000 -0.046 0.000 0.968 29 A HN 0.797 nan 8.150 nan 0.000 0.509 30 T N 0.818 115.302 114.554 -0.117 0.000 2.909 30 T HA 0.401 4.750 4.350 -0.002 0.000 0.289 30 T C 1.240 175.869 174.700 -0.119 0.000 1.005 30 T CA 0.126 62.142 62.100 -0.141 0.000 1.084 30 T CB 0.462 69.104 68.868 -0.376 0.000 0.975 30 T HN 1.210 nan 8.240 nan 0.000 0.509 31 S N 2.755 118.414 115.700 -0.068 0.000 2.559 31 S HA 0.233 4.701 4.470 -0.002 0.000 0.226 31 S C 0.417 174.997 174.600 -0.034 0.000 1.000 31 S CA -0.529 57.642 58.200 -0.047 0.000 0.948 31 S CB -0.106 63.079 63.200 -0.025 0.000 0.870 31 S HN 0.634 nan 8.310 nan 0.000 0.497 32 N N 2.231 120.911 118.700 -0.033 0.000 2.752 32 N HA 0.437 5.176 4.740 -0.002 0.000 0.260 32 N C -3.403 172.118 175.510 0.018 0.000 1.562 32 N CA -1.605 51.452 53.050 0.011 0.000 0.788 32 N CB 0.969 39.488 38.487 0.054 0.000 1.192 32 N HN 0.004 nan 8.380 nan 0.000 0.503 33 P HA 0.040 nan 4.420 nan 0.000 0.262 33 P C -0.610 176.792 177.300 0.170 0.000 1.182 33 P CA 0.446 63.509 63.100 -0.062 0.000 0.761 33 P CB 0.553 32.210 31.700 -0.071 0.000 0.795 34 K N 1.782 122.459 120.400 0.462 0.000 2.400 34 K HA 0.393 4.712 4.320 -0.002 0.000 0.246 34 K C -0.719 176.088 176.600 0.345 0.000 0.995 34 K CA -0.875 55.641 56.287 0.381 0.000 0.840 34 K CB 1.266 34.014 32.500 0.413 0.000 1.293 34 K HN 0.465 nan 8.250 nan 0.000 0.445 35 H N 0.908 120.060 119.070 0.137 0.000 2.594 35 H HA 0.432 4.986 4.556 -0.002 0.000 0.304 35 H C -1.252 174.122 175.328 0.076 0.000 1.068 35 H CA -0.640 55.457 56.048 0.082 0.000 1.308 35 H CB 0.267 30.054 29.762 0.043 0.000 1.409 35 H HN 0.118 nan 8.280 nan 0.000 0.460 36 V N 6.588 126.598 119.914 0.161 0.000 2.487 36 V HA 0.271 4.389 4.120 -0.002 0.000 0.298 36 V C -0.238 175.800 176.094 -0.093 0.000 1.028 36 V CA -0.931 61.362 62.300 -0.012 0.000 0.860 36 V CB 1.792 33.593 31.823 -0.036 0.000 0.991 36 V HN 0.542 nan 8.190 nan 0.000 0.427 37 V N 5.793 125.609 119.914 -0.163 0.000 2.439 37 V HA 0.467 4.586 4.120 -0.002 0.000 0.282 37 V C -0.183 175.844 176.094 -0.111 0.000 1.039 37 V CA -0.462 61.739 62.300 -0.164 0.000 0.913 37 V CB 1.660 33.365 31.823 -0.196 0.000 0.983 37 V HN 0.574 nan 8.190 nan 0.000 0.460 38 I N 5.415 125.917 120.570 -0.114 0.000 2.362 38 I HA 0.343 4.511 4.170 -0.002 0.000 0.289 38 I C -0.115 175.937 176.117 -0.109 0.000 0.994 38 I CA -0.565 60.680 61.300 -0.091 0.000 1.158 38 I CB 1.682 39.639 38.000 -0.073 0.000 1.315 38 I HN 0.237 nan 8.210 nan 0.000 0.451 39 V N 5.452 125.319 119.914 -0.079 0.000 2.334 39 V HA 0.747 4.865 4.120 -0.002 0.000 0.267 39 V C 0.575 176.645 176.094 -0.041 0.000 1.040 39 V CA -0.298 61.958 62.300 -0.072 0.000 0.866 39 V CB 0.507 32.308 31.823 -0.036 0.000 1.019 39 V HN 1.064 nan 8.190 nan 0.000 0.468 40 G N 4.186 112.942 108.800 -0.072 0.000 3.225 40 G HA2 0.271 4.230 3.960 -0.002 0.000 0.686 40 G HA3 0.271 4.230 3.960 -0.002 0.000 0.686 40 G C -0.205 174.666 174.900 -0.048 0.000 1.105 40 G CA -0.360 44.710 45.100 -0.049 0.000 0.831 40 G HN 1.439 nan 8.290 nan 0.000 0.578 41 A N 1.840 124.628 122.820 -0.052 0.000 3.181 41 A HA 0.777 5.096 4.320 -0.002 0.000 0.293 41 A C 1.311 178.894 177.584 -0.002 0.000 1.346 41 A CA 1.044 53.062 52.037 -0.032 0.000 1.018 41 A CB -0.248 18.724 19.000 -0.048 0.000 1.093 41 A HN 2.082 nan 8.150 nan 0.000 0.629 42 G N -1.083 107.719 108.800 0.002 0.000 2.525 42 G HA2 0.418 4.377 3.960 -0.002 0.000 0.287 42 G HA3 0.418 4.377 3.960 -0.002 0.000 0.287 42 G C 0.964 175.861 174.900 -0.005 0.000 1.350 42 G CA -0.506 44.600 45.100 0.009 0.000 1.039 42 G HN 0.119 nan 8.290 nan 0.000 0.513 43 M N 0.107 119.699 119.600 -0.013 0.000 2.213 43 M HA -0.071 4.407 4.480 -0.002 0.000 0.263 43 M C 2.810 179.086 176.300 -0.041 0.000 1.062 43 M CA 1.473 56.752 55.300 -0.035 0.000 1.105 43 M CB -1.599 30.983 32.600 -0.029 0.000 1.385 43 M HN 0.593 nan 8.290 nan 0.000 0.417 44 A N 0.047 122.856 122.820 -0.019 0.000 1.855 44 A HA 0.024 4.343 4.320 -0.002 0.000 0.215 44 A C 2.454 180.028 177.584 -0.018 0.000 1.191 44 A CA 1.941 53.966 52.037 -0.021 0.000 0.613 44 A CB -1.435 17.563 19.000 -0.003 0.000 0.829 44 A HN 0.482 nan 8.150 nan 0.000 0.442 45 G N -0.242 108.554 108.800 -0.007 0.000 2.421 45 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.216 45 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.216 45 G C 1.574 176.469 174.900 -0.008 0.000 1.171 45 G CA 1.015 46.108 45.100 -0.011 0.000 0.775 45 G HN 0.408 nan 8.290 nan 0.000 0.543 46 L N 0.764 121.981 121.223 -0.009 0.000 2.083 46 L HA -0.096 4.242 4.340 -0.002 0.000 0.209 46 L C 3.212 180.091 176.870 0.015 0.000 1.083 46 L CA 1.217 56.064 54.840 0.011 0.000 0.752 46 L CB -0.332 41.723 42.059 -0.006 0.000 0.899 46 L HN 0.186 nan 8.230 nan 0.000 0.433 47 S N -0.158 115.510 115.700 -0.052 0.000 2.355 47 S HA -0.151 4.318 4.470 -0.002 0.000 0.222 47 S C 2.205 176.835 174.600 0.050 0.000 1.031 47 S CA 1.167 59.320 58.200 -0.079 0.000 0.993 47 S CB -0.300 62.817 63.200 -0.137 0.000 0.859 47 S HN 0.497 nan 8.310 nan 0.000 0.453 48 A N 1.731 124.565 122.820 0.023 0.000 1.877 48 A HA 0.062 4.380 4.320 -0.002 0.000 0.216 48 A C 2.374 179.983 177.584 0.041 0.000 1.186 48 A CA 1.821 53.872 52.037 0.023 0.000 0.620 48 A CB -1.193 17.797 19.000 -0.016 0.000 0.822 48 A HN 0.517 nan 8.150 nan 0.000 0.443 49 A N -1.642 121.204 122.820 0.043 0.000 1.902 49 A HA -0.122 4.196 4.320 -0.002 0.000 0.217 49 A C 2.146 179.782 177.584 0.088 0.000 1.181 49 A CA 1.694 53.759 52.037 0.046 0.000 0.623 49 A CB -0.870 18.151 19.000 0.035 0.000 0.818 49 A HN 0.713 nan 8.150 nan 0.000 0.443 50 Y N 1.039 121.350 120.300 0.019 0.000 2.097 50 Y HA -0.258 4.290 4.550 -0.002 0.000 0.282 50 Y C 2.545 178.496 175.900 0.085 0.000 1.152 50 Y CA 2.719 60.854 58.100 0.058 0.000 1.136 50 Y CB -0.243 38.256 38.460 0.064 0.000 0.975 50 Y HN 0.212 nan 8.280 nan 0.000 0.498 51 V N -1.787 118.279 119.914 0.253 0.000 2.548 51 V HA -0.184 3.935 4.120 -0.002 0.000 0.249 51 V C 2.089 178.229 176.094 0.077 0.000 1.055 51 V CA 1.698 64.102 62.300 0.174 0.000 1.065 51 V CB -0.966 30.992 31.823 0.225 0.000 0.681 51 V HN 0.452 nan 8.190 nan 0.000 0.462 52 L N 0.627 121.889 121.223 0.064 0.000 2.093 52 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 52 L C 3.003 179.934 176.870 0.101 0.000 1.085 52 L CA 1.496 56.385 54.840 0.081 0.000 0.755 52 L CB -0.756 41.301 42.059 -0.004 0.000 0.904 52 L HN 0.425 nan 8.230 nan 0.000 0.435 53 A N 0.238 123.069 122.820 0.017 0.000 1.898 53 A HA -0.099 4.219 4.320 -0.002 0.000 0.216 53 A C 2.384 179.929 177.584 -0.066 0.000 1.181 53 A CA 1.584 53.607 52.037 -0.023 0.000 0.620 53 A CB -1.214 17.741 19.000 -0.074 0.000 0.819 53 A HN 0.421 nan 8.150 nan 0.000 0.442 54 G N -0.574 108.152 108.800 -0.123 0.000 2.432 54 G HA2 0.037 3.996 3.960 -0.002 0.000 0.219 54 G HA3 0.037 3.996 3.960 -0.002 0.000 0.219 54 G C 1.533 176.400 174.900 -0.054 0.000 1.135 54 G CA 1.200 46.227 45.100 -0.122 0.000 0.767 54 G HN 0.824 nan 8.290 nan 0.000 0.550 55 A N -0.524 122.291 122.820 -0.008 0.000 2.167 55 A HA 0.445 4.764 4.320 -0.002 0.000 0.214 55 A C 2.025 179.548 177.584 -0.101 0.000 1.151 55 A CA 1.477 53.508 52.037 -0.010 0.000 0.735 55 A CB -0.336 18.716 19.000 0.087 0.000 0.802 55 A HN 1.580 nan 8.150 nan 0.000 0.467 56 G N -2.078 106.665 108.800 -0.095 0.000 2.184 56 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.206 56 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.206 56 G C 0.027 174.820 174.900 -0.179 0.000 0.995 56 G CA 0.193 45.205 45.100 -0.147 0.000 0.651 56 G HN 0.703 nan 8.290 nan 0.000 0.511 57 H N 0.188 119.249 119.070 -0.015 0.000 2.546 57 H HA 0.563 5.118 4.556 -0.002 0.000 0.365 57 H C 0.586 175.919 175.328 0.009 0.000 1.220 57 H CA 0.277 56.329 56.048 0.007 0.000 1.386 57 H CB 0.764 30.534 29.762 0.014 0.000 1.510 57 H HN 0.250 nan 8.280 nan 0.000 0.591 58 Q N 2.363 122.270 119.800 0.180 0.000 2.349 58 Q HA 0.348 4.687 4.340 -0.002 0.000 0.254 58 Q C -1.184 174.927 176.000 0.185 0.000 0.980 58 Q CA -0.807 55.050 55.803 0.090 0.000 0.924 58 Q CB 0.520 29.238 28.738 -0.033 0.000 1.209 58 Q HN 0.526 nan 8.270 nan 0.000 0.445 59 V N 1.533 121.518 119.914 0.119 0.000 2.581 59 V HA 0.740 4.859 4.120 -0.002 0.000 0.303 59 V C -0.607 175.540 176.094 0.088 0.000 1.041 59 V CA -0.410 61.958 62.300 0.113 0.000 0.907 59 V CB 2.018 33.870 31.823 0.048 0.000 0.994 59 V HN 0.683 nan 8.190 nan 0.000 0.442 60 T N 4.210 118.798 114.554 0.057 0.000 2.864 60 T HA 0.555 4.903 4.350 -0.002 0.000 0.299 60 T C -0.523 174.068 174.700 -0.181 0.000 1.011 60 T CA -0.315 61.745 62.100 -0.066 0.000 0.975 60 T CB 1.278 70.128 68.868 -0.030 0.000 0.962 60 T HN 0.735 nan 8.240 nan 0.000 0.448 61 V N 5.413 125.199 119.914 -0.213 0.000 2.394 61 V HA 0.469 4.588 4.120 -0.002 0.000 0.282 61 V C -0.193 175.692 176.094 -0.347 0.000 1.031 61 V CA -0.774 61.395 62.300 -0.219 0.000 0.881 61 V CB 1.162 32.901 31.823 -0.141 0.000 0.982 61 V HN 0.730 nan 8.190 nan 0.000 0.451 62 L N 4.452 125.470 121.223 -0.342 0.000 2.294 62 L HA 0.606 4.945 4.340 -0.002 0.000 0.283 62 L C -0.286 176.420 176.870 -0.273 0.000 1.015 62 L CA -0.432 54.164 54.840 -0.407 0.000 0.831 62 L CB 1.597 43.355 42.059 -0.502 0.000 1.217 62 L HN 0.606 nan 8.230 nan 0.000 0.420 63 E N 2.298 122.343 120.200 -0.258 0.000 2.158 63 E HA 0.490 4.839 4.350 -0.002 0.000 0.271 63 E C 0.384 176.901 176.600 -0.138 0.000 0.911 63 E CA -0.312 55.984 56.400 -0.175 0.000 0.767 63 E CB 2.053 31.670 29.700 -0.138 0.000 1.120 63 E HN 0.563 nan 8.360 nan 0.000 0.405 64 A N 3.669 126.351 122.820 -0.231 0.000 1.933 64 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 64 A C 1.271 178.652 177.584 -0.338 0.000 1.175 64 A CA 1.496 53.354 52.037 -0.299 0.000 0.628 64 A CB -0.723 17.990 19.000 -0.478 0.000 0.814 64 A HN 0.699 nan 8.150 nan 0.000 0.444 65 S N -0.248 115.178 115.700 -0.456 0.000 2.652 65 S HA 0.261 4.730 4.470 -0.002 0.000 0.267 65 S C 0.803 175.405 174.600 0.003 0.000 1.201 65 S CA 0.250 58.337 58.200 -0.188 0.000 0.996 65 S CB 0.516 63.632 63.200 -0.141 0.000 1.054 65 S HN 0.478 nan 8.310 nan 0.000 0.561 66 E N 0.229 120.399 120.200 -0.050 0.000 2.479 66 E HA 0.070 4.418 4.350 -0.002 0.000 0.193 66 E C 0.431 176.637 176.600 -0.657 0.000 1.049 66 E CA -0.177 56.106 56.400 -0.195 0.000 0.870 66 E CB -0.240 29.374 29.700 -0.143 0.000 0.944 66 E HN 0.756 nan 8.360 nan 0.000 0.492 67 R N -0.006 120.189 120.500 -0.509 0.000 2.799 67 R HA 0.623 4.962 4.340 -0.002 0.000 0.270 67 R C -3.074 173.099 176.300 -0.212 0.000 1.010 67 R CA -1.894 53.806 56.100 -0.666 0.000 0.916 67 R CB 1.455 31.543 30.300 -0.353 0.000 1.228 67 R HN -0.213 nan 8.270 nan 0.000 0.469 68 P HA 0.290 nan 4.420 nan 0.000 0.287 68 P C 0.069 177.358 177.300 -0.019 0.000 1.270 68 P CA 0.266 63.378 63.100 0.021 0.000 0.844 68 P CB 1.844 33.507 31.700 -0.061 0.000 1.068 69 G N 0.161 108.967 108.800 0.010 0.000 2.428 69 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.199 69 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.199 69 G C 0.703 175.621 174.900 0.029 0.000 1.005 69 G CA 0.399 45.505 45.100 0.010 0.000 0.671 69 G HN 0.902 nan 8.290 nan 0.000 0.485 70 G N 0.581 109.412 108.800 0.052 0.000 2.634 70 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.318 70 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.318 70 G C 0.998 175.975 174.900 0.129 0.000 1.207 70 G CA 1.538 46.690 45.100 0.086 0.000 0.987 70 G HN 1.088 nan 8.290 nan 0.000 0.547 71 R N -0.191 120.312 120.500 0.005 0.000 2.280 71 R HA 0.218 4.557 4.340 -0.002 0.000 0.207 71 R C 0.815 177.022 176.300 -0.155 0.000 1.043 71 R CA 0.591 56.542 56.100 -0.248 0.000 1.006 71 R CB -0.035 29.941 30.300 -0.539 0.000 0.885 71 R HN 0.242 nan 8.270 nan 0.000 0.467 72 V N 2.268 122.162 119.914 -0.033 0.000 2.356 72 V HA 0.174 4.293 4.120 -0.002 0.000 0.258 72 V C 0.078 176.220 176.094 0.081 0.000 1.065 72 V CA -0.015 62.288 62.300 0.005 0.000 0.935 72 V CB 0.484 32.304 31.823 -0.005 0.000 1.061 72 V HN 0.158 nan 8.190 nan 0.000 0.484 73 R N 3.100 123.695 120.500 0.159 0.000 2.604 73 R HA 0.634 4.972 4.340 -0.002 0.000 0.281 73 R C -1.133 175.254 176.300 0.144 0.000 1.020 73 R CA -0.401 55.802 56.100 0.172 0.000 0.899 73 R CB 2.222 32.702 30.300 0.299 0.000 1.205 73 R HN 0.598 nan 8.270 nan 0.000 0.450 74 T N 3.386 117.982 114.554 0.071 0.000 2.841 74 T HA 0.205 4.554 4.350 -0.002 0.000 0.285 74 T C -1.415 173.316 174.700 0.052 0.000 0.991 74 T CA -0.407 61.733 62.100 0.067 0.000 0.966 74 T CB 0.717 69.565 68.868 -0.034 0.000 0.962 74 T HN 0.437 nan 8.240 nan 0.000 0.438 75 Y N 3.779 124.051 120.300 -0.046 0.000 2.316 75 Y HA 0.535 5.083 4.550 -0.003 0.000 0.331 75 Y C 0.332 176.145 175.900 -0.146 0.000 1.083 75 Y CA -0.428 57.605 58.100 -0.111 0.000 1.206 75 Y CB 0.530 38.902 38.460 -0.147 0.000 1.195 75 Y HN 0.467 nan 8.280 nan 0.000 0.497 76 R N 4.562 124.633 120.500 -0.715 0.000 2.750 76 R HA 0.270 4.609 4.340 -0.002 0.000 0.281 76 R C -1.344 174.425 176.300 -0.885 0.000 0.972 76 R CA -1.027 54.702 56.100 -0.620 0.000 0.912 76 R CB 1.789 31.872 30.300 -0.361 0.000 1.187 76 R HN 0.800 nan 8.270 nan 0.000 0.464 77 N N 1.135 119.310 118.700 -0.874 0.000 2.762 77 N HA 0.055 4.793 4.740 -0.002 0.000 0.252 77 N C -0.085 175.116 175.510 -0.515 0.000 1.269 77 N CA -0.044 52.552 53.050 -0.758 0.000 0.799 77 N CB 0.894 38.738 38.487 -1.071 0.000 1.173 77 N HN 0.474 nan 8.380 nan 0.000 0.516 78 E N 0.957 120.958 120.200 -0.332 0.000 2.065 78 E HA -0.260 4.089 4.350 -0.002 0.000 0.201 78 E C 0.971 177.487 176.600 -0.140 0.000 1.016 78 E CA 1.796 58.075 56.400 -0.201 0.000 0.818 78 E CB 0.173 29.784 29.700 -0.148 0.000 0.749 78 E HN 0.632 nan 8.360 nan 0.000 0.453 79 E N -0.349 119.780 120.200 -0.120 0.000 2.110 79 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 79 E C 1.848 178.439 176.600 -0.014 0.000 0.988 79 E CA 0.989 57.357 56.400 -0.053 0.000 0.804 79 E CB -0.131 29.546 29.700 -0.039 0.000 0.745 79 E HN 0.280 nan 8.360 nan 0.000 0.458 80 A N 0.489 123.291 122.820 -0.031 0.000 2.169 80 A HA 0.217 4.536 4.320 -0.002 0.000 0.212 80 A C 1.710 179.379 177.584 0.143 0.000 1.153 80 A CA 0.746 52.857 52.037 0.124 0.000 0.756 80 A CB -0.352 18.834 19.000 0.311 0.000 0.813 80 A HN 0.317 nan 8.150 nan 0.000 0.471 81 G N -1.324 107.448 108.800 -0.047 0.000 2.225 81 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.264 81 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.264 81 G C -0.091 174.680 174.900 -0.214 0.000 1.060 81 G CA 0.458 45.529 45.100 -0.048 0.000 0.833 81 G HN 1.361 nan 8.290 nan 0.000 0.498 82 W N -1.652 119.351 121.300 -0.494 0.000 3.025 82 W HA 0.742 5.400 4.660 -0.003 0.000 0.343 82 W C -0.707 175.549 176.519 -0.439 0.000 1.246 82 W CA -1.581 55.090 57.345 -1.123 0.000 1.178 82 W CB 0.645 29.492 29.460 -1.021 0.000 1.463 82 W HN 0.555 nan 8.180 nan 0.000 0.578 83 Y N -0.298 120.007 120.300 0.009 0.000 2.644 83 Y HA 0.876 5.425 4.550 -0.002 0.000 0.338 83 Y C -1.569 174.666 175.900 0.557 0.000 1.119 83 Y CA -1.927 56.279 58.100 0.177 0.000 1.060 83 Y CB 1.232 39.752 38.460 0.100 0.000 1.294 83 Y HN 0.841 nan 8.280 nan 0.000 0.472 84 A N 2.177 125.381 122.820 0.640 0.000 2.437 84 A HA 0.497 4.815 4.320 -0.002 0.000 0.293 84 A C -1.805 175.950 177.584 0.284 0.000 1.038 84 A CA -1.022 51.237 52.037 0.369 0.000 0.708 84 A CB 0.850 19.768 19.000 -0.138 0.000 1.251 84 A HN 0.713 nan 8.150 nan 0.000 0.409 85 N N 2.766 121.708 118.700 0.403 0.000 2.405 85 N HA 0.212 4.951 4.740 -0.002 0.000 0.260 85 N C 1.023 176.707 175.510 0.290 0.000 1.152 85 N CA -0.107 53.125 53.050 0.303 0.000 0.948 85 N CB 1.176 39.849 38.487 0.309 0.000 1.111 85 N HN 0.665 nan 8.380 nan 0.000 0.485 86 L N 0.661 122.026 121.223 0.237 0.000 2.240 86 L HA 0.075 4.413 4.340 -0.002 0.000 0.211 86 L C 1.761 178.999 176.870 0.614 0.000 1.106 86 L CA 0.744 55.804 54.840 0.367 0.000 0.793 86 L CB -0.141 42.050 42.059 0.220 0.000 0.927 86 L HN 0.495 nan 8.230 nan 0.000 0.446 87 G N -0.552 108.512 108.800 0.439 0.000 3.110 87 G HA2 0.271 4.230 3.960 -0.002 0.000 0.207 87 G HA3 0.271 4.230 3.960 -0.002 0.000 0.207 87 G C -2.347 172.515 174.900 -0.063 0.000 1.841 87 G CA -0.253 44.927 45.100 0.133 0.000 0.751 87 G HN -0.004 nan 8.290 nan 0.000 0.771 88 P HA 0.161 nan 4.420 nan 0.000 0.266 88 P C 0.378 177.635 177.300 -0.073 0.000 1.193 88 P CA 0.886 63.912 63.100 -0.124 0.000 0.770 88 P CB 0.657 32.311 31.700 -0.077 0.000 0.836 89 M N 1.177 120.688 119.600 -0.149 0.000 2.139 89 M HA 0.262 4.741 4.480 -0.002 0.000 0.343 89 M C -0.122 175.989 176.300 -0.315 0.000 0.886 89 M CA -0.068 55.144 55.300 -0.147 0.000 1.134 89 M CB 0.892 33.376 32.600 -0.193 0.000 2.064 89 M HN 0.102 nan 8.290 nan 0.000 0.699 90 R N 1.118 121.430 120.500 -0.314 0.000 2.740 90 R HA 0.839 5.178 4.340 -0.002 0.000 0.273 90 R C -1.874 174.526 176.300 0.168 0.000 0.998 90 R CA -0.868 55.090 56.100 -0.236 0.000 0.900 90 R CB 1.895 31.782 30.300 -0.688 0.000 1.223 90 R HN 0.230 nan 8.270 nan 0.000 0.466 91 L N 1.563 122.910 121.223 0.207 0.000 2.406 91 L HA 0.503 4.841 4.340 -0.002 0.000 0.272 91 L C -2.519 174.262 176.870 -0.148 0.000 0.980 91 L CA -2.536 52.397 54.840 0.156 0.000 0.831 91 L CB 2.567 44.707 42.059 0.134 0.000 1.253 91 L HN 0.394 nan 8.230 nan 0.000 0.406 92 P HA 0.016 nan 4.420 nan 0.000 0.268 92 P C 0.437 177.355 177.300 -0.637 0.000 1.205 92 P CA -0.109 62.290 63.100 -1.169 0.000 0.771 92 P CB 0.861 31.632 31.700 -1.548 0.000 0.858 93 E N 3.275 123.149 120.200 -0.544 0.000 2.160 93 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 93 E C 1.550 178.026 176.600 -0.206 0.000 0.991 93 E CA 1.195 57.432 56.400 -0.271 0.000 0.810 93 E CB -0.060 29.513 29.700 -0.213 0.000 0.742 93 E HN 0.314 nan 8.360 nan 0.000 0.466 94 K N 0.029 120.251 120.400 -0.297 0.000 2.362 94 K HA -0.112 4.206 4.320 -0.002 0.000 0.200 94 K C -0.025 176.572 176.600 -0.004 0.000 1.046 94 K CA 0.625 56.805 56.287 -0.178 0.000 0.952 94 K CB -0.118 32.230 32.500 -0.252 0.000 0.753 94 K HN 0.299 nan 8.250 nan 0.000 0.466 95 H N 1.451 120.433 119.070 -0.148 0.000 2.982 95 H HA 0.119 4.674 4.556 -0.002 0.000 0.261 95 H C 0.574 175.940 175.328 0.062 0.000 1.603 95 H CA -0.955 55.075 56.048 -0.030 0.000 1.398 95 H CB 0.630 30.355 29.762 -0.062 0.000 1.693 95 H HN 0.138 nan 8.280 nan 0.000 0.535 96 R N 2.120 122.778 120.500 0.264 0.000 2.092 96 R HA -0.093 4.246 4.340 -0.002 0.000 0.231 96 R C 1.728 178.064 176.300 0.061 0.000 1.119 96 R CA 0.669 56.860 56.100 0.150 0.000 0.970 96 R CB -0.346 30.058 30.300 0.173 0.000 0.864 96 R HN 0.562 nan 8.270 nan 0.000 0.440 97 I N 0.661 121.274 120.570 0.070 0.000 2.163 97 I HA -0.218 3.951 4.170 -0.002 0.000 0.240 97 I C 2.570 178.749 176.117 0.103 0.000 1.081 97 I CA 1.095 62.393 61.300 -0.004 0.000 1.353 97 I CB -0.393 37.594 38.000 -0.021 0.000 1.054 97 I HN -0.049 nan 8.210 nan 0.000 0.407 98 V N 1.217 121.223 119.914 0.153 0.000 2.407 98 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 98 V C 2.592 178.776 176.094 0.150 0.000 1.055 98 V CA 1.915 64.330 62.300 0.191 0.000 1.049 98 V CB -0.474 31.454 31.823 0.174 0.000 0.662 98 V HN 0.345 nan 8.190 nan 0.000 0.455 99 R N -0.264 120.294 120.500 0.097 0.000 2.120 99 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 99 R C 2.251 178.542 176.300 -0.014 0.000 1.123 99 R CA 1.614 57.744 56.100 0.051 0.000 0.975 99 R CB -0.287 30.036 30.300 0.037 0.000 0.866 99 R HN 0.653 nan 8.270 nan 0.000 0.446 100 E N 0.147 120.298 120.200 -0.082 0.000 2.077 100 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 100 E C 1.362 177.765 176.600 -0.328 0.000 0.989 100 E CA 1.563 57.828 56.400 -0.226 0.000 0.800 100 E CB -0.266 29.233 29.700 -0.336 0.000 0.746 100 E HN 0.418 nan 8.360 nan 0.000 0.452 101 Y N 0.035 120.237 120.300 -0.164 0.000 2.242 101 Y HA -0.048 4.501 4.550 -0.002 0.000 0.291 101 Y C 2.237 178.015 175.900 -0.203 0.000 1.137 101 Y CA 1.177 59.095 58.100 -0.304 0.000 1.181 101 Y CB -0.073 38.313 38.460 -0.124 0.000 0.989 101 Y HN 0.055 nan 8.280 nan 0.000 0.527 102 I N -0.153 120.490 120.570 0.122 0.000 2.208 102 I HA -0.347 3.822 4.170 -0.002 0.000 0.245 102 I C 2.713 178.866 176.117 0.060 0.000 1.097 102 I CA 1.472 62.859 61.300 0.144 0.000 1.363 102 I CB -0.341 37.726 38.000 0.113 0.000 1.051 102 I HN 0.172 nan 8.210 nan 0.000 0.413 103 R N 1.534 122.019 120.500 -0.024 0.000 2.075 103 R HA -0.206 4.132 4.340 -0.002 0.000 0.232 103 R C 2.329 178.569 176.300 -0.099 0.000 1.126 103 R CA 1.586 57.658 56.100 -0.048 0.000 0.963 103 R CB -0.215 30.044 30.300 -0.069 0.000 0.858 103 R HN 0.221 nan 8.270 nan 0.000 0.435 104 K N -0.232 120.020 120.400 -0.246 0.000 2.103 104 K HA -0.144 4.174 4.320 -0.002 0.000 0.207 104 K C 0.921 177.357 176.600 -0.274 0.000 1.048 104 K CA 1.406 57.479 56.287 -0.357 0.000 0.930 104 K CB -0.057 32.054 32.500 -0.648 0.000 0.716 104 K HN 0.156 nan 8.250 nan 0.000 0.444 105 F N 1.681 121.658 119.950 0.044 0.000 2.692 105 F HA 0.113 4.639 4.527 -0.002 0.000 0.303 105 F C -0.124 175.696 175.800 0.033 0.000 1.114 105 F CA -0.298 57.730 58.000 0.045 0.000 1.361 105 F CB -0.002 39.024 39.000 0.043 0.000 1.063 105 F HN 0.053 nan 8.300 nan 0.000 0.550 106 D N 0.948 121.431 120.400 0.139 0.000 2.751 106 D HA -0.213 4.425 4.640 -0.002 0.000 0.233 106 D C -0.064 176.296 176.300 0.101 0.000 1.149 106 D CA 0.629 54.687 54.000 0.096 0.000 0.682 106 D CB -1.341 39.511 40.800 0.087 0.000 1.068 106 D HN 0.263 nan 8.370 nan 0.000 0.429 107 L N -0.323 120.969 121.223 0.116 0.000 2.399 107 L HA 0.472 4.811 4.340 -0.002 0.000 0.265 107 L C 1.150 178.064 176.870 0.073 0.000 1.089 107 L CA -0.755 54.143 54.840 0.097 0.000 0.802 107 L CB 0.871 43.001 42.059 0.120 0.000 1.180 107 L HN -0.237 nan 8.230 nan 0.000 0.454 108 R N 1.821 122.360 120.500 0.064 0.000 2.668 108 R HA 0.700 5.039 4.340 -0.002 0.000 0.279 108 R C -0.829 175.512 176.300 0.069 0.000 0.976 108 R CA -0.796 55.341 56.100 0.061 0.000 0.978 108 R CB 1.339 31.673 30.300 0.058 0.000 1.133 108 R HN 0.474 nan 8.270 nan 0.000 0.484 109 L N 1.183 122.449 121.223 0.071 0.000 2.342 109 L HA 0.487 4.826 4.340 -0.002 0.000 0.271 109 L C -0.221 176.707 176.870 0.096 0.000 1.008 109 L CA -0.960 53.932 54.840 0.086 0.000 0.818 109 L CB 1.852 43.958 42.059 0.078 0.000 1.296 109 L HN 0.541 nan 8.230 nan 0.000 0.427 110 N N 0.680 119.456 118.700 0.127 0.000 2.310 110 N HA 0.145 4.884 4.740 -0.002 0.000 0.292 110 N C -0.944 174.671 175.510 0.175 0.000 1.049 110 N CA -0.629 52.504 53.050 0.138 0.000 0.849 110 N CB 1.926 40.506 38.487 0.155 0.000 1.532 110 N HN 0.576 nan 8.380 nan 0.000 0.479 111 E N 2.839 123.127 120.200 0.146 0.000 2.465 111 E HA 0.001 4.350 4.350 -0.002 0.000 0.260 111 E C -1.145 175.589 176.600 0.223 0.000 0.980 111 E CA 0.097 56.601 56.400 0.174 0.000 0.927 111 E CB 0.353 30.124 29.700 0.118 0.000 0.934 111 E HN 0.466 nan 8.360 nan 0.000 0.459 112 F N 4.461 124.497 119.950 0.143 0.000 2.361 112 F HA 0.233 4.759 4.527 -0.002 0.000 0.364 112 F C -0.137 175.729 175.800 0.110 0.000 1.117 112 F CA -0.624 57.459 58.000 0.138 0.000 1.071 112 F CB 1.284 40.378 39.000 0.156 0.000 1.188 112 F HN 0.347 nan 8.300 nan 0.000 0.464 113 S N 4.774 120.368 115.700 -0.176 0.000 2.510 113 S HA 0.081 4.550 4.470 -0.002 0.000 0.279 113 S C 0.933 175.516 174.600 -0.029 0.000 1.284 113 S CA -0.525 57.636 58.200 -0.066 0.000 1.059 113 S CB 0.834 63.974 63.200 -0.100 0.000 0.901 113 S HN 0.820 nan 8.310 nan 0.000 0.491 114 Q N 2.408 122.245 119.800 0.062 0.000 2.311 114 Q HA 0.097 4.436 4.340 -0.002 0.000 0.203 114 Q C 0.285 176.301 176.000 0.028 0.000 0.954 114 Q CA 0.872 56.702 55.803 0.045 0.000 0.885 114 Q CB 0.048 28.753 28.738 -0.054 0.000 0.963 114 Q HN 0.966 nan 8.270 nan 0.000 0.471 115 E N -1.036 119.163 120.200 -0.002 0.000 2.401 115 E HA 0.476 4.824 4.350 -0.002 0.000 0.280 115 E C -1.447 175.126 176.600 -0.044 0.000 1.039 115 E CA -0.816 55.568 56.400 -0.027 0.000 0.814 115 E CB 1.031 30.726 29.700 -0.009 0.000 1.275 115 E HN -0.044 nan 8.360 nan 0.000 0.448 116 N N 0.586 119.241 118.700 -0.075 0.000 2.500 116 N HA 0.178 4.917 4.740 -0.002 0.000 0.291 116 N C -0.587 174.847 175.510 -0.126 0.000 1.092 116 N CA -0.481 52.514 53.050 -0.093 0.000 0.890 116 N CB 1.327 39.743 38.487 -0.118 0.000 1.466 116 N HN 0.519 nan 8.380 nan 0.000 0.507 117 D N 1.962 122.303 120.400 -0.100 0.000 2.265 117 D HA -0.130 4.508 4.640 -0.002 0.000 0.208 117 D C 0.463 176.641 176.300 -0.204 0.000 0.977 117 D CA 1.357 55.291 54.000 -0.110 0.000 0.871 117 D CB 0.067 40.824 40.800 -0.071 0.000 0.925 117 D HN 0.623 nan 8.370 nan 0.000 0.485 118 N N -0.032 118.521 118.700 -0.245 0.000 2.467 118 N HA 0.103 4.842 4.740 -0.002 0.000 0.184 118 N C 0.663 175.807 175.510 -0.610 0.000 1.106 118 N CA 0.032 52.855 53.050 -0.378 0.000 0.892 118 N CB 0.382 38.707 38.487 -0.271 0.000 0.969 118 N HN 0.061 nan 8.380 nan 0.000 0.454 119 A N 0.272 122.802 122.820 -0.484 0.000 2.262 119 A HA 0.434 4.752 4.320 -0.002 0.000 0.273 119 A C -0.719 176.502 177.584 -0.606 0.000 1.202 119 A CA -0.094 51.649 52.037 -0.489 0.000 0.811 119 A CB 0.213 19.079 19.000 -0.223 0.000 1.159 119 A HN 0.265 nan 8.150 nan 0.000 0.505 120 W N -2.854 118.366 121.300 -0.133 0.000 2.799 120 W HA 0.618 5.276 4.660 -0.002 0.000 0.349 120 W C -1.260 175.171 176.519 -0.145 0.000 1.100 120 W CA -0.183 57.107 57.345 -0.093 0.000 1.174 120 W CB 1.150 30.557 29.460 -0.088 0.000 1.427 120 W HN 0.526 nan 8.180 nan 0.000 0.547 121 Y N 1.447 121.952 120.300 0.341 0.000 2.350 121 Y HA 0.451 5.000 4.550 -0.002 0.000 0.338 121 Y C -0.882 175.165 175.900 0.246 0.000 0.961 121 Y CA -0.985 57.238 58.100 0.206 0.000 1.100 121 Y CB 1.436 39.977 38.460 0.135 0.000 1.179 121 Y HN 0.231 nan 8.280 nan 0.000 0.454 122 F N 6.109 126.164 119.950 0.174 0.000 2.676 122 F HA 0.555 5.081 4.527 -0.002 0.000 0.371 122 F C -1.738 174.085 175.800 0.038 0.000 1.141 122 F CA -0.847 57.190 58.000 0.062 0.000 1.133 122 F CB 0.240 39.227 39.000 -0.021 0.000 1.376 122 F HN 0.222 nan 8.300 nan 0.000 0.491 123 I N 5.191 125.619 120.570 -0.238 0.000 2.465 123 I HA 0.264 4.432 4.170 -0.002 0.000 0.291 123 I C 0.199 176.110 176.117 -0.344 0.000 1.014 123 I CA -0.940 60.242 61.300 -0.197 0.000 1.093 123 I CB 1.858 39.827 38.000 -0.051 0.000 1.267 123 I HN 0.486 nan 8.210 nan 0.000 0.431 124 K N 4.501 124.724 120.400 -0.294 0.000 3.071 124 K HA -0.265 4.054 4.320 -0.002 0.000 0.262 124 K C 0.108 176.499 176.600 -0.349 0.000 0.977 124 K CA 0.909 57.031 56.287 -0.274 0.000 0.721 124 K CB -1.245 31.096 32.500 -0.264 0.000 1.293 124 K HN 0.843 nan 8.250 nan 0.000 0.475 125 N N -1.331 117.032 118.700 -0.562 0.000 2.753 125 N HA -0.213 4.526 4.740 -0.002 0.000 0.251 125 N C -0.523 174.627 175.510 -0.600 0.000 1.097 125 N CA 1.192 53.852 53.050 -0.650 0.000 0.786 125 N CB -0.711 37.638 38.487 -0.230 0.000 1.137 125 N HN 0.407 nan 8.380 nan 0.000 0.566 126 I N 0.690 120.898 120.570 -0.604 0.000 2.354 126 I HA 0.252 4.421 4.170 -0.002 0.000 0.292 126 I C 0.488 176.439 176.117 -0.276 0.000 0.989 126 I CA -0.557 60.548 61.300 -0.325 0.000 1.188 126 I CB 1.571 39.442 38.000 -0.215 0.000 1.342 126 I HN 0.072 nan 8.210 nan 0.000 0.457 127 R N 6.659 127.131 120.500 -0.047 0.000 2.310 127 R HA 0.477 4.816 4.340 -0.002 0.000 0.324 127 R C -1.236 175.217 176.300 0.254 0.000 0.955 127 R CA -0.609 55.595 56.100 0.173 0.000 0.830 127 R CB 0.780 31.199 30.300 0.197 0.000 1.154 127 R HN 0.464 nan 8.270 nan 0.000 0.458 128 K N 3.102 123.735 120.400 0.388 0.000 2.508 128 K HA 0.341 4.660 4.320 -0.002 0.000 0.260 128 K C -0.876 175.997 176.600 0.454 0.000 0.949 128 K CA -1.047 55.467 56.287 0.379 0.000 0.834 128 K CB 1.900 34.522 32.500 0.204 0.000 1.365 128 K HN 0.411 nan 8.250 nan 0.000 0.437 129 K N 1.163 121.686 120.400 0.207 0.000 2.295 129 K HA 0.097 4.416 4.320 -0.002 0.000 0.270 129 K C 1.304 177.950 176.600 0.077 0.000 1.011 129 K CA -0.056 56.159 56.287 -0.120 0.000 0.953 129 K CB 0.921 33.268 32.500 -0.255 0.000 0.956 129 K HN 0.257 nan 8.250 nan 0.000 0.477 130 V N 2.415 122.325 119.914 -0.007 0.000 2.392 130 V HA -0.238 3.881 4.120 -0.002 0.000 0.249 130 V C 2.237 178.410 176.094 0.131 0.000 1.059 130 V CA 2.464 64.853 62.300 0.148 0.000 1.051 130 V CB -0.694 31.080 31.823 -0.081 0.000 0.658 130 V HN 1.030 nan 8.190 nan 0.000 0.455 131 G N -0.573 108.230 108.800 0.005 0.000 2.422 131 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 131 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 131 G C 1.435 176.350 174.900 0.025 0.000 1.146 131 G CA 0.873 45.975 45.100 0.003 0.000 0.769 131 G HN 0.591 nan 8.290 nan 0.000 0.547 132 E N -0.014 120.204 120.200 0.030 0.000 2.051 132 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 132 E C 2.710 179.330 176.600 0.033 0.000 0.991 132 E CA 1.019 57.439 56.400 0.033 0.000 0.799 132 E CB -0.194 29.534 29.700 0.047 0.000 0.748 132 E HN 0.293 nan 8.360 nan 0.000 0.449 133 V N 1.729 121.673 119.914 0.050 0.000 2.490 133 V HA -0.253 3.866 4.120 -0.002 0.000 0.250 133 V C 2.090 178.180 176.094 -0.006 0.000 1.061 133 V CA 1.686 63.969 62.300 -0.029 0.000 1.064 133 V CB -0.409 31.288 31.823 -0.210 0.000 0.670 133 V HN 0.193 nan 8.190 nan 0.000 0.461 134 K N 0.023 120.454 120.400 0.051 0.000 2.097 134 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 134 K C 2.215 178.828 176.600 0.021 0.000 1.049 134 K CA 1.384 57.697 56.287 0.044 0.000 0.933 134 K CB -0.163 32.371 32.500 0.056 0.000 0.717 134 K HN 0.440 nan 8.250 nan 0.000 0.442 135 K N 0.043 120.453 120.400 0.017 0.000 2.167 135 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 135 K C 0.283 176.887 176.600 0.007 0.000 1.052 135 K CA 0.828 57.122 56.287 0.011 0.000 0.956 135 K CB 0.207 32.713 32.500 0.011 0.000 0.735 135 K HN -0.004 nan 8.250 nan 0.000 0.451 136 D N -0.312 120.089 120.400 0.002 0.000 2.405 136 D HA 0.173 4.812 4.640 -0.002 0.000 0.264 136 D C -2.353 173.939 176.300 -0.014 0.000 1.240 136 D CA -2.312 51.687 54.000 -0.002 0.000 0.893 136 D CB 1.411 42.212 40.800 0.001 0.000 1.198 136 D HN -0.241 nan 8.370 nan 0.000 0.514 137 P HA -0.033 nan 4.420 nan 0.000 0.218 137 P C 1.425 178.724 177.300 -0.002 0.000 1.146 137 P CA 0.986 64.070 63.100 -0.027 0.000 0.813 137 P CB 0.317 32.008 31.700 -0.015 0.000 0.778 138 G N -0.772 108.032 108.800 0.007 0.000 2.535 138 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.218 138 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.218 138 G C 1.293 176.192 174.900 -0.002 0.000 1.122 138 G CA 0.149 45.259 45.100 0.016 0.000 0.769 138 G HN 0.168 nan 8.290 nan 0.000 0.549 139 L N 0.307 121.521 121.223 -0.016 0.000 2.127 139 L HA 0.054 4.393 4.340 -0.002 0.000 0.211 139 L C 2.533 179.370 176.870 -0.055 0.000 1.089 139 L CA 1.141 55.963 54.840 -0.029 0.000 0.757 139 L CB -0.338 41.706 42.059 -0.024 0.000 0.899 139 L HN 0.230 nan 8.230 nan 0.000 0.434 140 L N -0.677 120.515 121.223 -0.053 0.000 2.612 140 L HA -0.005 4.334 4.340 -0.002 0.000 0.230 140 L C 0.698 177.436 176.870 -0.220 0.000 1.140 140 L CA -0.028 54.748 54.840 -0.107 0.000 0.896 140 L CB -0.392 41.672 42.059 0.008 0.000 1.065 140 L HN 0.241 nan 8.230 nan 0.000 0.447 141 K N -0.350 119.982 120.400 -0.112 0.000 3.071 141 K HA -0.236 4.083 4.320 -0.002 0.000 0.262 141 K C -0.768 175.739 176.600 -0.156 0.000 0.977 141 K CA 0.652 56.867 56.287 -0.120 0.000 0.721 141 K CB -2.007 30.406 32.500 -0.144 0.000 1.293 141 K HN 0.227 nan 8.250 nan 0.000 0.475 142 Y N 0.651 120.927 120.300 -0.039 0.000 2.335 142 Y HA 0.153 4.701 4.550 -0.002 0.000 0.331 142 Y C -1.627 174.264 175.900 -0.016 0.000 1.094 142 Y CA -2.332 55.754 58.100 -0.024 0.000 1.253 142 Y CB 0.528 38.978 38.460 -0.017 0.000 1.203 142 Y HN -0.005 nan 8.280 nan 0.000 0.508 143 P HA 0.037 nan 4.420 nan 0.000 0.268 143 P C -0.846 176.499 177.300 0.075 0.000 1.485 143 P CA 0.001 63.141 63.100 0.068 0.000 1.102 143 P CB -0.182 31.543 31.700 0.041 0.000 1.501 144 V N 0.568 120.521 119.914 0.065 0.000 3.093 144 V HA 0.528 4.647 4.120 -0.002 0.000 0.320 144 V C 0.278 176.387 176.094 0.026 0.000 1.093 144 V CA -1.216 61.111 62.300 0.046 0.000 1.016 144 V CB 1.707 33.556 31.823 0.043 0.000 1.096 144 V HN 0.121 nan 8.190 nan 0.000 0.452 145 K N 1.782 122.191 120.400 0.016 0.000 2.168 145 K HA 0.321 4.640 4.320 -0.002 0.000 0.258 145 K C -1.870 174.735 176.600 0.009 0.000 1.010 145 K CA -1.199 55.093 56.287 0.009 0.000 0.929 145 K CB 0.647 33.148 32.500 0.002 0.000 0.998 145 K HN 0.440 nan 8.250 nan 0.000 0.479 146 P HA -0.230 nan 4.420 nan 0.000 0.216 146 P C 1.113 178.417 177.300 0.006 0.000 1.150 146 P CA 1.491 64.594 63.100 0.006 0.000 0.843 146 P CB 0.144 31.846 31.700 0.003 0.000 0.787 147 S N -1.037 114.665 115.700 0.004 0.000 2.481 147 S HA -0.095 4.374 4.470 -0.002 0.000 0.231 147 S C 1.612 176.216 174.600 0.006 0.000 0.996 147 S CA 0.879 59.081 58.200 0.003 0.000 0.942 147 S CB -0.882 62.318 63.200 0.000 0.000 0.768 147 S HN 0.282 nan 8.310 nan 0.000 0.520 148 E N 1.322 121.526 120.200 0.007 0.000 2.415 148 E HA 0.375 4.724 4.350 -0.002 0.000 0.197 148 E C 0.783 177.391 176.600 0.012 0.000 1.007 148 E CA 0.141 56.547 56.400 0.009 0.000 0.890 148 E CB 0.090 29.796 29.700 0.009 0.000 0.891 148 E HN 0.636 nan 8.360 nan 0.000 0.496 149 A N 0.868 123.696 122.820 0.013 0.000 2.531 149 A HA 0.318 4.636 4.320 -0.002 0.000 0.236 149 A C 1.399 178.990 177.584 0.012 0.000 1.062 149 A CA 0.881 52.927 52.037 0.014 0.000 0.760 149 A CB -0.372 18.636 19.000 0.012 0.000 0.995 149 A HN 0.373 nan 8.150 nan 0.000 0.501 150 G N 1.232 110.039 108.800 0.012 0.000 2.184 150 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.264 150 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.264 150 G C 0.202 175.108 174.900 0.010 0.000 0.975 150 G CA 0.921 46.027 45.100 0.010 0.000 0.642 150 G HN 0.885 nan 8.290 nan 0.000 0.536 151 K N 1.097 121.503 120.400 0.010 0.000 2.138 151 K HA 0.584 4.902 4.320 -0.002 0.000 0.263 151 K C 0.836 177.439 176.600 0.004 0.000 0.965 151 K CA 0.059 56.352 56.287 0.011 0.000 0.868 151 K CB 1.619 34.128 32.500 0.016 0.000 1.083 151 K HN 0.374 nan 8.250 nan 0.000 0.443 152 S N 1.022 116.726 115.700 0.008 0.000 2.608 152 S HA 0.178 4.647 4.470 -0.002 0.000 0.261 152 S C 1.306 175.908 174.600 0.003 0.000 1.314 152 S CA -0.139 58.061 58.200 0.000 0.000 0.992 152 S CB 1.324 64.532 63.200 0.014 0.000 0.935 152 S HN 0.681 nan 8.310 nan 0.000 0.564 153 A N 1.645 124.458 122.820 -0.012 0.000 1.908 153 A HA 0.106 4.425 4.320 -0.002 0.000 0.218 153 A C 2.235 179.858 177.584 0.064 0.000 1.181 153 A CA 1.803 53.839 52.037 -0.001 0.000 0.627 153 A CB -1.896 17.090 19.000 -0.024 0.000 0.818 153 A HN 1.184 nan 8.150 nan 0.000 0.445 154 G N -1.173 107.657 108.800 0.050 0.000 2.440 154 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 154 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 154 G C 1.639 176.601 174.900 0.103 0.000 1.154 154 G CA 1.051 46.187 45.100 0.059 0.000 0.767 154 G HN 0.618 nan 8.290 nan 0.000 0.552 155 Q N -0.448 119.395 119.800 0.071 0.000 2.020 155 Q HA 0.027 4.366 4.340 -0.002 0.000 0.202 155 Q C 2.732 178.787 176.000 0.091 0.000 0.982 155 Q CA 0.950 56.795 55.803 0.070 0.000 0.838 155 Q CB -0.239 28.524 28.738 0.043 0.000 0.899 155 Q HN 0.467 nan 8.270 nan 0.000 0.423 156 L N -0.629 120.644 121.223 0.083 0.000 2.042 156 L HA -0.248 4.090 4.340 -0.002 0.000 0.210 156 L C 2.344 179.283 176.870 0.116 0.000 1.076 156 L CA 1.469 56.355 54.840 0.076 0.000 0.749 156 L CB -0.590 41.501 42.059 0.054 0.000 0.893 156 L HN 0.318 nan 8.230 nan 0.000 0.432 157 Y N 0.779 121.116 120.300 0.061 0.000 2.114 157 Y HA -0.308 4.241 4.550 -0.002 0.000 0.284 157 Y C 2.751 178.722 175.900 0.119 0.000 1.143 157 Y CA 2.084 60.247 58.100 0.105 0.000 1.135 157 Y CB -0.093 38.427 38.460 0.101 0.000 0.980 157 Y HN 0.173 nan 8.280 nan 0.000 0.499 158 E N 0.141 120.532 120.200 0.319 0.000 2.058 158 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 158 E C 1.983 178.650 176.600 0.112 0.000 0.997 158 E CA 1.824 58.367 56.400 0.239 0.000 0.801 158 E CB -0.186 29.638 29.700 0.207 0.000 0.746 158 E HN 0.655 nan 8.360 nan 0.000 0.450 159 E N -0.062 120.186 120.200 0.081 0.000 2.153 159 E HA -0.155 4.193 4.350 -0.002 0.000 0.194 159 E C 2.122 178.733 176.600 0.019 0.000 0.988 159 E CA 1.168 57.596 56.400 0.047 0.000 0.811 159 E CB -0.033 29.689 29.700 0.037 0.000 0.746 159 E HN 0.307 nan 8.360 nan 0.000 0.466 160 S N 0.389 116.085 115.700 -0.007 0.000 2.474 160 S HA -0.088 4.380 4.470 -0.002 0.000 0.235 160 S C 1.702 176.345 174.600 0.071 0.000 0.997 160 S CA 0.454 58.641 58.200 -0.021 0.000 0.949 160 S CB -0.046 63.114 63.200 -0.068 0.000 0.766 160 S HN 0.073 nan 8.310 nan 0.000 0.517 161 L N 2.195 123.442 121.223 0.039 0.000 2.551 161 L HA 0.280 4.619 4.340 -0.002 0.000 0.228 161 L C 2.466 179.367 176.870 0.051 0.000 1.153 161 L CA 0.557 55.425 54.840 0.048 0.000 0.851 161 L CB -1.553 40.515 42.059 0.015 0.000 0.959 161 L HN 0.460 nan 8.230 nan 0.000 0.451 162 G N -0.081 108.747 108.800 0.047 0.000 2.574 162 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.220 162 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.220 162 G C 1.775 176.699 174.900 0.040 0.000 1.173 162 G CA 1.239 46.359 45.100 0.034 0.000 0.772 162 G HN 0.329 nan 8.290 nan 0.000 0.585 163 K N 0.259 120.696 120.400 0.061 0.000 2.063 163 K HA -0.046 4.273 4.320 -0.002 0.000 0.208 163 K C 2.536 179.187 176.600 0.085 0.000 1.048 163 K CA 1.589 57.926 56.287 0.083 0.000 0.928 163 K CB -0.704 31.850 32.500 0.090 0.000 0.713 163 K HN 0.219 nan 8.250 nan 0.000 0.442 164 V N -0.043 119.861 119.914 -0.016 0.000 2.358 164 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 164 V C 2.297 178.368 176.094 -0.039 0.000 1.047 164 V CA 1.674 63.863 62.300 -0.184 0.000 1.035 164 V CB -0.366 31.180 31.823 -0.462 0.000 0.658 164 V HN 0.146 nan 8.190 nan 0.000 0.452 165 V N 0.082 119.981 119.914 -0.025 0.000 2.343 165 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 165 V C 2.512 178.616 176.094 0.016 0.000 1.051 165 V CA 2.301 64.595 62.300 -0.009 0.000 1.036 165 V CB -0.581 31.241 31.823 -0.002 0.000 0.654 165 V HN 0.670 nan 8.190 nan 0.000 0.451 166 E N -0.055 120.166 120.200 0.034 0.000 2.051 166 E HA -0.240 4.109 4.350 -0.002 0.000 0.192 166 E C 2.236 178.875 176.600 0.064 0.000 0.991 166 E CA 1.248 57.673 56.400 0.043 0.000 0.799 166 E CB -0.019 29.709 29.700 0.048 0.000 0.748 166 E HN 0.566 nan 8.360 nan 0.000 0.449 167 E N 0.742 121.010 120.200 0.114 0.000 2.077 167 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 167 E C 2.217 178.899 176.600 0.136 0.000 0.989 167 E CA 0.605 57.109 56.400 0.173 0.000 0.800 167 E CB -0.361 29.538 29.700 0.333 0.000 0.746 167 E HN 0.253 nan 8.360 nan 0.000 0.452 168 L N 1.807 123.089 121.223 0.099 0.000 2.012 168 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 168 L C 1.979 178.859 176.870 0.016 0.000 1.073 168 L CA 1.945 56.815 54.840 0.051 0.000 0.748 168 L CB -0.361 41.695 42.059 -0.006 0.000 0.891 168 L HN -0.070 nan 8.230 nan 0.000 0.431 169 K N -0.892 119.513 120.400 0.007 0.000 2.152 169 K HA -0.191 4.127 4.320 -0.002 0.000 0.206 169 K C 2.305 178.898 176.600 -0.012 0.000 1.048 169 K CA 1.502 57.785 56.287 -0.007 0.000 0.933 169 K CB -0.208 32.290 32.500 -0.004 0.000 0.721 169 K HN 0.291 nan 8.250 nan 0.000 0.447 170 R N 0.385 120.882 120.500 -0.005 0.000 2.193 170 R HA -0.066 4.273 4.340 -0.002 0.000 0.213 170 R C 1.616 177.872 176.300 -0.074 0.000 1.055 170 R CA 1.563 57.646 56.100 -0.029 0.000 0.995 170 R CB 0.246 30.538 30.300 -0.013 0.000 0.893 170 R HN 0.380 nan 8.270 nan 0.000 0.459 171 T N -2.828 111.689 114.554 -0.062 0.000 1.832 171 T HA 0.268 4.617 4.350 -0.002 0.000 0.171 171 T C -0.567 174.111 174.700 -0.036 0.000 0.718 171 T CA -0.307 61.724 62.100 -0.115 0.000 0.980 171 T CB 0.222 68.933 68.868 -0.261 0.000 3.173 171 T HN 0.276 nan 8.240 nan 0.000 0.399 172 N N -1.700 117.017 118.700 0.029 0.000 3.116 172 N HA 0.389 5.127 4.740 -0.002 0.000 0.244 172 N C 0.396 175.934 175.510 0.046 0.000 1.485 172 N CA -0.381 52.683 53.050 0.024 0.000 0.884 172 N CB 0.545 39.039 38.487 0.012 0.000 1.415 172 N HN 0.466 nan 8.380 nan 0.000 0.524 173 c N -0.209 118.378 118.600 -0.022 0.000 2.413 173 c HA -0.140 4.429 4.570 -0.002 0.000 0.276 173 c C 2.874 176.940 174.090 -0.040 0.000 1.236 173 c CA 1.859 58.141 56.329 -0.078 0.000 1.735 173 c CB -1.559 40.862 42.510 -0.148 0.000 2.031 173 c HN 0.891 nan 8.230 nan 0.000 0.474 174 S N -0.200 115.499 115.700 -0.002 0.000 2.383 174 S HA -0.280 4.189 4.470 -0.002 0.000 0.229 174 S C 1.753 176.381 174.600 0.048 0.000 1.030 174 S CA 1.875 60.084 58.200 0.016 0.000 1.002 174 S CB -0.967 62.255 63.200 0.036 0.000 0.829 174 S HN 0.702 nan 8.310 nan 0.000 0.467 175 Y N 3.361 123.650 120.300 -0.019 0.000 2.163 175 Y HA -0.014 4.535 4.550 -0.002 0.000 0.288 175 Y C 2.131 178.032 175.900 0.002 0.000 1.136 175 Y CA 1.638 59.734 58.100 -0.007 0.000 1.147 175 Y CB -0.423 38.035 38.460 -0.003 0.000 0.987 175 Y HN 0.443 nan 8.280 nan 0.000 0.509 176 I N -2.215 118.399 120.570 0.073 0.000 2.439 176 I HA -0.159 4.010 4.170 -0.002 0.000 0.251 176 I C 1.929 178.082 176.117 0.060 0.000 1.139 176 I CA 1.287 62.647 61.300 0.100 0.000 1.438 176 I CB -0.670 37.469 38.000 0.232 0.000 1.085 176 I HN 0.168 nan 8.210 nan 0.000 0.427 177 L N 1.080 122.284 121.223 -0.031 0.000 2.083 177 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 177 L C 2.310 179.142 176.870 -0.064 0.000 1.083 177 L CA 1.645 56.447 54.840 -0.063 0.000 0.752 177 L CB -0.790 41.202 42.059 -0.112 0.000 0.899 177 L HN 0.333 nan 8.230 nan 0.000 0.433 178 N N -0.032 118.604 118.700 -0.106 0.000 2.171 178 N HA -0.175 4.563 4.740 -0.002 0.000 0.184 178 N C 1.765 177.144 175.510 -0.218 0.000 1.021 178 N CA 1.008 53.983 53.050 -0.125 0.000 0.854 178 N CB 0.024 38.434 38.487 -0.128 0.000 0.994 178 N HN 0.161 nan 8.380 nan 0.000 0.426 179 K N -0.481 119.692 120.400 -0.379 0.000 2.026 179 K HA -0.128 4.190 4.320 -0.002 0.000 0.208 179 K C 1.066 177.441 176.600 -0.375 0.000 1.048 179 K CA 1.290 57.281 56.287 -0.494 0.000 0.929 179 K CB -0.220 31.798 32.500 -0.804 0.000 0.713 179 K HN 0.283 nan 8.250 nan 0.000 0.439 180 Y N 0.390 120.704 120.300 0.024 0.000 2.578 180 Y HA -0.048 4.501 4.550 -0.002 0.000 0.297 180 Y C 1.449 177.462 175.900 0.189 0.000 1.176 180 Y CA 0.611 58.803 58.100 0.154 0.000 1.315 180 Y CB 0.085 38.605 38.460 0.101 0.000 1.031 180 Y HN 0.297 nan 8.280 nan 0.000 0.524 181 D N -0.483 119.985 120.400 0.113 0.000 2.347 181 D HA -0.102 4.537 4.640 -0.002 0.000 0.213 181 D C 1.921 178.153 176.300 -0.113 0.000 0.985 181 D CA 1.272 55.335 54.000 0.104 0.000 0.879 181 D CB 0.018 40.882 40.800 0.106 0.000 0.919 181 D HN 0.262 nan 8.370 nan 0.000 0.526 182 T N -2.832 111.565 114.554 -0.262 0.000 3.129 182 T HA 0.077 4.426 4.350 -0.002 0.000 0.251 182 T C 0.242 174.788 174.700 -0.257 0.000 1.117 182 T CA -0.097 61.581 62.100 -0.703 0.000 1.034 182 T CB -0.381 68.094 68.868 -0.654 0.000 0.968 182 T HN -0.058 nan 8.240 nan 0.000 0.526 183 Y N 2.114 122.403 120.300 -0.020 0.000 2.487 183 Y HA 0.587 5.136 4.550 -0.002 0.000 0.337 183 Y C 0.757 176.775 175.900 0.196 0.000 1.076 183 Y CA -1.302 56.866 58.100 0.114 0.000 1.115 183 Y CB 1.850 40.429 38.460 0.198 0.000 1.235 183 Y HN 0.185 nan 8.280 nan 0.000 0.468 184 S N -0.907 115.000 115.700 0.345 0.000 2.672 184 S HA 0.251 4.720 4.470 -0.002 0.000 0.276 184 S C 0.735 175.532 174.600 0.329 0.000 1.207 184 S CA -0.395 58.000 58.200 0.326 0.000 1.002 184 S CB 1.415 64.775 63.200 0.266 0.000 0.998 184 S HN 0.699 nan 8.310 nan 0.000 0.542 185 T N 1.432 116.217 114.554 0.385 0.000 2.652 185 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 185 T C 1.708 176.486 174.700 0.129 0.000 1.039 185 T CA 1.891 64.239 62.100 0.413 0.000 1.153 185 T CB -0.476 68.761 68.868 0.615 0.000 0.863 185 T HN 0.769 nan 8.240 nan 0.000 0.428 186 K N 0.918 121.315 120.400 -0.005 0.000 2.057 186 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 186 K C 2.391 178.887 176.600 -0.173 0.000 1.049 186 K CA 1.616 57.669 56.287 -0.391 0.000 0.931 186 K CB -0.109 32.069 32.500 -0.537 0.000 0.714 186 K HN 0.451 nan 8.250 nan 0.000 0.440 187 E N -0.499 119.692 120.200 -0.016 0.000 2.085 187 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 187 E C 1.923 178.548 176.600 0.041 0.000 0.994 187 E CA 1.374 57.803 56.400 0.049 0.000 0.801 187 E CB -0.274 29.515 29.700 0.149 0.000 0.743 187 E HN 0.467 nan 8.360 nan 0.000 0.453 188 Y N 1.223 121.445 120.300 -0.131 0.000 2.114 188 Y HA -0.202 4.346 4.550 -0.002 0.000 0.284 188 Y C 2.024 177.686 175.900 -0.396 0.000 1.143 188 Y CA 1.817 59.659 58.100 -0.429 0.000 1.135 188 Y CB -0.361 37.395 38.460 -1.174 0.000 0.980 188 Y HN 0.018 nan 8.280 nan 0.000 0.499 189 L N -0.234 120.775 121.223 -0.357 0.000 2.043 189 L HA -0.285 4.054 4.340 -0.002 0.000 0.212 189 L C 2.394 179.076 176.870 -0.313 0.000 1.075 189 L CA 1.819 56.475 54.840 -0.308 0.000 0.752 189 L CB -0.588 41.391 42.059 -0.133 0.000 0.891 189 L HN 0.352 nan 8.230 nan 0.000 0.432 190 I N -0.797 119.624 120.570 -0.247 0.000 2.296 190 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 190 I C 2.497 178.506 176.117 -0.180 0.000 1.087 190 I CA 1.051 62.244 61.300 -0.178 0.000 1.393 190 I CB -0.179 37.746 38.000 -0.125 0.000 1.093 190 I HN 0.134 nan 8.210 nan 0.000 0.421 191 K N 0.357 120.656 120.400 -0.168 0.000 2.103 191 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 191 K C 1.874 178.355 176.600 -0.200 0.000 1.052 191 K CA 1.054 57.273 56.287 -0.114 0.000 0.945 191 K CB 0.104 32.617 32.500 0.022 0.000 0.722 191 K HN 0.227 nan 8.250 nan 0.000 0.443 192 E N -0.743 119.187 120.200 -0.449 0.000 2.290 192 E HA 0.028 4.377 4.350 -0.002 0.000 0.199 192 E C 2.056 178.317 176.600 -0.565 0.000 0.912 192 E CA 0.609 56.677 56.400 -0.553 0.000 0.924 192 E CB 0.013 29.192 29.700 -0.869 0.000 0.901 192 E HN 0.332 nan 8.360 nan 0.000 0.487 193 G N 1.084 109.450 108.800 -0.723 0.000 2.511 193 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.217 193 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.217 193 G C 0.098 174.861 174.900 -0.229 0.000 1.133 193 G CA 0.547 45.399 45.100 -0.413 0.000 0.792 193 G HN 0.070 nan 8.290 nan 0.000 0.539 194 D N -1.003 119.265 120.400 -0.219 0.000 3.012 194 D HA -0.138 4.501 4.640 -0.002 0.000 0.222 194 D C 0.638 176.880 176.300 -0.097 0.000 1.167 194 D CA 0.439 54.360 54.000 -0.131 0.000 0.854 194 D CB -1.459 39.282 40.800 -0.099 0.000 1.107 194 D HN 0.319 nan 8.370 nan 0.000 0.421 195 L N 0.506 121.665 121.223 -0.106 0.000 2.461 195 L HA 0.132 4.471 4.340 -0.002 0.000 0.272 195 L C 1.459 178.301 176.870 -0.048 0.000 1.197 195 L CA -0.017 54.784 54.840 -0.064 0.000 0.836 195 L CB 0.575 42.600 42.059 -0.057 0.000 1.105 195 L HN 0.099 nan 8.230 nan 0.000 0.477 196 S N 1.611 117.297 115.700 -0.023 0.000 2.593 196 S HA 0.195 4.664 4.470 -0.002 0.000 0.269 196 S C -1.883 172.717 174.600 0.000 0.000 1.334 196 S CA -1.129 57.066 58.200 -0.009 0.000 1.015 196 S CB 1.052 64.255 63.200 0.006 0.000 0.912 196 S HN 0.411 nan 8.310 nan 0.000 0.541 197 P HA -0.007 nan 4.420 nan 0.000 0.216 197 P C 1.683 179.020 177.300 0.060 0.000 1.150 197 P CA 1.612 64.726 63.100 0.023 0.000 0.837 197 P CB -0.420 31.295 31.700 0.025 0.000 0.786 198 G N -0.064 108.779 108.800 0.072 0.000 2.402 198 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 198 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 198 G C 1.632 176.583 174.900 0.084 0.000 1.162 198 G CA 0.857 46.036 45.100 0.131 0.000 0.777 198 G HN 0.312 nan 8.290 nan 0.000 0.539 199 A N 0.140 122.978 122.820 0.031 0.000 1.930 199 A HA 0.108 4.426 4.320 -0.002 0.000 0.217 199 A C 2.574 180.158 177.584 0.001 0.000 1.175 199 A CA 1.719 53.749 52.037 -0.012 0.000 0.627 199 A CB -0.544 18.456 19.000 0.000 0.000 0.815 199 A HN 0.246 nan 8.150 nan 0.000 0.443 200 V N 0.538 120.475 119.914 0.038 0.000 2.427 200 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 200 V C 2.094 178.300 176.094 0.186 0.000 1.051 200 V CA 2.230 64.587 62.300 0.095 0.000 1.048 200 V CB -0.767 31.053 31.823 -0.005 0.000 0.666 200 V HN 0.470 nan 8.190 nan 0.000 0.456 201 D N -0.619 119.860 120.400 0.132 0.000 2.144 201 D HA -0.171 4.468 4.640 -0.002 0.000 0.200 201 D C 2.045 178.341 176.300 -0.006 0.000 0.978 201 D CA 1.316 55.422 54.000 0.177 0.000 0.833 201 D CB -0.211 40.756 40.800 0.279 0.000 0.961 201 D HN 0.351 nan 8.370 nan 0.000 0.470 202 M N 0.006 119.371 119.600 -0.391 0.000 2.099 202 M HA -0.121 4.358 4.480 -0.002 0.000 0.262 202 M C 2.018 178.143 176.300 -0.291 0.000 1.067 202 M CA 1.219 55.985 55.300 -0.890 0.000 1.124 202 M CB 0.010 32.025 32.600 -0.975 0.000 1.353 202 M HN -0.056 nan 8.290 nan 0.000 0.410 203 I N -0.138 120.388 120.570 -0.074 0.000 2.179 203 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 203 I C 2.506 178.645 176.117 0.036 0.000 1.088 203 I CA 1.456 62.794 61.300 0.064 0.000 1.357 203 I CB -0.982 37.164 38.000 0.243 0.000 1.051 203 I HN 0.456 nan 8.210 nan 0.000 0.409 204 G N 0.437 109.273 108.800 0.062 0.000 2.421 204 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.216 204 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.216 204 G C 1.227 176.091 174.900 -0.060 0.000 1.171 204 G CA 1.007 46.007 45.100 -0.167 0.000 0.775 204 G HN 0.282 nan 8.290 nan 0.000 0.543 205 D N 0.519 120.937 120.400 0.029 0.000 2.084 205 D HA -0.047 4.592 4.640 -0.002 0.000 0.196 205 D C 2.661 179.036 176.300 0.125 0.000 0.985 205 D CA 0.693 54.740 54.000 0.078 0.000 0.826 205 D CB -0.340 40.557 40.800 0.161 0.000 0.978 205 D HN 0.327 nan 8.370 nan 0.000 0.456 206 L N -0.236 121.054 121.223 0.112 0.000 2.270 206 L HA 0.091 4.430 4.340 -0.002 0.000 0.210 206 L C 1.827 178.824 176.870 0.211 0.000 1.104 206 L CA 0.428 55.396 54.840 0.213 0.000 0.804 206 L CB -0.075 42.079 42.059 0.159 0.000 0.937 206 L HN -0.033 nan 8.230 nan 0.000 0.450 207 L N -0.394 120.874 121.223 0.075 0.000 2.700 207 L HA 0.150 4.489 4.340 -0.002 0.000 0.234 207 L C 0.406 177.193 176.870 -0.137 0.000 1.156 207 L CA 0.012 54.828 54.840 -0.040 0.000 0.946 207 L CB -0.475 41.522 42.059 -0.103 0.000 1.216 207 L HN 0.422 nan 8.230 nan 0.000 0.493 208 N N 0.881 119.579 118.700 -0.003 0.000 2.754 208 N HA -0.191 4.548 4.740 -0.002 0.000 0.248 208 N C 0.841 176.218 175.510 -0.221 0.000 1.093 208 N CA 0.240 53.234 53.050 -0.093 0.000 0.699 208 N CB -0.016 38.188 38.487 -0.472 0.000 1.016 208 N HN 0.346 nan 8.380 nan 0.000 0.552 209 E N -0.169 119.872 120.200 -0.265 0.000 2.415 209 E HA -0.041 4.307 4.350 -0.002 0.000 0.197 209 E C 1.084 177.229 176.600 -0.759 0.000 1.007 209 E CA 0.245 56.386 56.400 -0.432 0.000 0.890 209 E CB 0.004 29.480 29.700 -0.374 0.000 0.891 209 E HN 0.516 nan 8.360 nan 0.000 0.496 210 D N 0.928 120.976 120.400 -0.587 0.000 2.126 210 D HA -0.148 4.491 4.640 -0.002 0.000 0.190 210 D C 1.628 177.812 176.300 -0.194 0.000 1.001 210 D CA 1.745 55.482 54.000 -0.439 0.000 0.841 210 D CB 0.183 40.918 40.800 -0.108 0.000 0.949 210 D HN -0.092 nan 8.370 nan 0.000 0.446 211 S N -1.317 114.312 115.700 -0.117 0.000 2.515 211 S HA 0.078 4.547 4.470 -0.002 0.000 0.231 211 S C 1.512 176.026 174.600 -0.143 0.000 0.987 211 S CA 0.748 58.932 58.200 -0.026 0.000 0.936 211 S CB 0.496 63.703 63.200 0.010 0.000 0.766 211 S HN 0.428 nan 8.310 nan 0.000 0.528 212 G N -1.019 107.649 108.800 -0.220 0.000 3.651 212 G HA2 0.163 4.121 3.960 -0.002 0.000 0.279 212 G HA3 0.163 4.121 3.960 -0.002 0.000 0.279 212 G C 0.408 175.235 174.900 -0.122 0.000 1.024 212 G CA -0.250 44.696 45.100 -0.256 0.000 0.813 212 G HN 0.330 nan 8.290 nan 0.000 0.518 213 Y N 0.771 121.008 120.300 -0.105 0.000 2.497 213 Y HA -0.061 4.487 4.550 -0.002 0.000 0.292 213 Y C 2.063 178.026 175.900 0.104 0.000 1.137 213 Y CA -0.087 58.043 58.100 0.049 0.000 1.285 213 Y CB -0.139 38.392 38.460 0.119 0.000 0.991 213 Y HN 0.613 nan 8.280 nan 0.000 0.556 214 Y N -1.778 118.700 120.300 0.297 0.000 2.458 214 Y HA 0.407 4.956 4.550 -0.002 0.000 0.256 214 Y C 0.692 176.712 175.900 0.199 0.000 1.159 214 Y CA -1.108 57.117 58.100 0.208 0.000 1.261 214 Y CB -1.207 37.341 38.460 0.146 0.000 1.119 214 Y HN -0.168 nan 8.280 nan 0.000 0.524 215 V N -1.151 118.799 119.914 0.059 0.000 3.295 215 V HA 0.403 4.522 4.120 -0.002 0.000 0.308 215 V C 0.769 177.044 176.094 0.302 0.000 1.068 215 V CA -0.859 61.554 62.300 0.189 0.000 1.062 215 V CB 1.111 33.010 31.823 0.128 0.000 1.162 215 V HN 0.274 nan 8.190 nan 0.000 0.456 216 S N 0.514 116.429 115.700 0.359 0.000 2.563 216 S HA 0.016 4.485 4.470 -0.002 0.000 0.294 216 S C 0.523 175.374 174.600 0.419 0.000 1.279 216 S CA -0.049 58.400 58.200 0.415 0.000 1.069 216 S CB -0.593 62.939 63.200 0.552 0.000 0.828 216 S HN 0.872 nan 8.310 nan 0.000 0.497 217 F N 6.226 126.320 119.950 0.240 0.000 2.307 217 F HA -0.071 4.455 4.527 -0.002 0.000 0.301 217 F C 1.541 177.397 175.800 0.094 0.000 1.076 217 F CA 1.036 59.136 58.000 0.167 0.000 1.383 217 F CB -0.284 38.794 39.000 0.130 0.000 1.055 217 F HN 0.655 nan 8.300 nan 0.000 0.526 218 I N 0.304 120.889 120.570 0.026 0.000 2.286 218 I HA -0.235 3.934 4.170 -0.002 0.000 0.248 218 I C 2.294 178.268 176.117 -0.238 0.000 1.115 218 I CA 1.154 62.315 61.300 -0.232 0.000 1.392 218 I CB -1.305 36.435 38.000 -0.432 0.000 1.065 218 I HN 0.172 nan 8.210 nan 0.000 0.418 219 E N 0.257 120.498 120.200 0.069 0.000 2.077 219 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 219 E C 2.324 178.904 176.600 -0.032 0.000 0.989 219 E CA 1.385 57.829 56.400 0.073 0.000 0.800 219 E CB -0.249 29.625 29.700 0.290 0.000 0.746 219 E HN 0.358 nan 8.360 nan 0.000 0.452 220 S N 0.497 116.202 115.700 0.008 0.000 2.356 220 S HA -0.095 4.374 4.470 -0.002 0.000 0.223 220 S C 2.143 176.635 174.600 -0.180 0.000 1.032 220 S CA 0.747 58.961 58.200 0.023 0.000 1.005 220 S CB -0.166 63.168 63.200 0.224 0.000 0.867 220 S HN 0.148 nan 8.310 nan 0.000 0.449 221 L N 0.756 121.678 121.223 -0.503 0.000 2.017 221 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 221 L C 2.689 179.051 176.870 -0.846 0.000 1.073 221 L CA 1.519 55.996 54.840 -0.604 0.000 0.745 221 L CB -0.479 41.193 42.059 -0.644 0.000 0.894 221 L HN 0.285 nan 8.230 nan 0.000 0.432 222 K N -0.830 119.011 120.400 -0.932 0.000 2.097 222 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 222 K C 1.968 178.256 176.600 -0.520 0.000 1.049 222 K CA 1.395 57.089 56.287 -0.988 0.000 0.933 222 K CB -0.213 31.871 32.500 -0.693 0.000 0.717 222 K HN 0.424 nan 8.250 nan 0.000 0.442 223 H N -0.276 118.681 119.070 -0.189 0.000 2.462 223 H HA -0.088 4.467 4.556 -0.002 0.000 0.292 223 H C 1.769 177.092 175.328 -0.007 0.000 1.049 223 H CA 1.304 57.356 56.048 0.007 0.000 1.334 223 H CB 0.120 29.850 29.762 -0.053 0.000 1.404 223 H HN 0.272 nan 8.280 nan 0.000 0.544 224 D N 0.343 120.728 120.400 -0.026 0.000 2.149 224 D HA -0.171 4.468 4.640 -0.002 0.000 0.201 224 D C 1.874 178.271 176.300 0.163 0.000 0.972 224 D CA 1.225 55.230 54.000 0.010 0.000 0.835 224 D CB -0.086 40.728 40.800 0.023 0.000 0.966 224 D HN 0.280 nan 8.370 nan 0.000 0.476 225 D N -0.757 119.634 120.400 -0.013 0.000 2.190 225 D HA -0.157 4.482 4.640 -0.002 0.000 0.200 225 D C 1.883 178.244 176.300 0.101 0.000 0.992 225 D CA 1.196 55.197 54.000 0.001 0.000 0.854 225 D CB -0.046 40.590 40.800 -0.273 0.000 0.936 225 D HN 0.402 nan 8.370 nan 0.000 0.462 226 I N -1.226 119.388 120.570 0.073 0.000 2.364 226 I HA -0.083 4.086 4.170 -0.002 0.000 0.241 226 I C 1.589 177.801 176.117 0.159 0.000 1.082 226 I CA 0.217 61.515 61.300 -0.004 0.000 1.401 226 I CB -0.216 37.678 38.000 -0.178 0.000 1.126 226 I HN -0.048 nan 8.210 nan 0.000 0.429 227 F N 1.229 121.254 119.950 0.126 0.000 2.234 227 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 227 F C 2.501 178.310 175.800 0.015 0.000 1.087 227 F CA 1.265 59.342 58.000 0.129 0.000 1.340 227 F CB -0.641 38.385 39.000 0.043 0.000 1.031 227 F HN 0.002 nan 8.300 nan 0.000 0.500 228 A N -2.069 120.813 122.820 0.103 0.000 2.123 228 A HA -0.026 4.293 4.320 -0.002 0.000 0.214 228 A C 1.152 178.383 177.584 -0.587 0.000 1.152 228 A CA 0.916 52.795 52.037 -0.265 0.000 0.728 228 A CB -0.688 18.069 19.000 -0.406 0.000 0.814 228 A HN 0.454 nan 8.150 nan 0.000 0.464 229 Y N -1.207 119.116 120.300 0.038 0.000 2.432 229 Y HA 0.295 4.844 4.550 -0.002 0.000 0.252 229 Y C 0.528 176.402 175.900 -0.043 0.000 1.097 229 Y CA -0.508 57.591 58.100 -0.001 0.000 1.250 229 Y CB 0.448 38.898 38.460 -0.016 0.000 1.245 229 Y HN 0.237 nan 8.280 nan 0.000 0.522 230 E N 1.652 121.872 120.200 0.032 0.000 2.194 230 E HA 0.196 4.545 4.350 -0.002 0.000 0.284 230 E C 0.295 176.892 176.600 -0.005 0.000 1.035 230 E CA 0.062 56.393 56.400 -0.115 0.000 0.836 230 E CB 0.799 30.231 29.700 -0.447 0.000 1.070 230 E HN 0.178 nan 8.360 nan 0.000 0.401 231 K N 3.010 123.392 120.400 -0.029 0.000 2.379 231 K HA 0.118 4.437 4.320 -0.002 0.000 0.194 231 K C 0.243 176.882 176.600 0.065 0.000 1.031 231 K CA 0.060 56.369 56.287 0.036 0.000 1.037 231 K CB 0.395 32.904 32.500 0.015 0.000 0.824 231 K HN 0.136 nan 8.250 nan 0.000 0.516 232 R N 0.504 120.985 120.500 -0.032 0.000 2.532 232 R HA 0.342 4.681 4.340 -0.002 0.000 0.297 232 R C -1.776 174.440 176.300 -0.139 0.000 0.984 232 R CA -0.442 55.661 56.100 0.004 0.000 0.884 232 R CB 0.474 30.754 30.300 -0.033 0.000 1.182 232 R HN -0.231 nan 8.270 nan 0.000 0.442 233 F N 1.596 121.546 119.950 -0.001 0.000 2.577 233 F HA 0.564 5.090 4.527 -0.002 0.000 0.318 233 F C -0.103 175.758 175.800 0.102 0.000 1.065 233 F CA -0.415 57.588 58.000 0.005 0.000 0.929 233 F CB 2.424 41.433 39.000 0.016 0.000 1.237 233 F HN 0.380 nan 8.300 nan 0.000 0.468 234 D N 0.480 121.035 120.400 0.257 0.000 2.581 234 D HA 0.290 4.928 4.640 -0.002 0.000 0.232 234 D C -1.271 175.166 176.300 0.228 0.000 1.143 234 D CA -0.523 53.619 54.000 0.237 0.000 0.881 234 D CB 2.914 43.796 40.800 0.138 0.000 1.500 234 D HN 0.668 nan 8.370 nan 0.000 0.458 235 E N 0.273 120.628 120.200 0.258 0.000 2.263 235 E HA 0.575 4.924 4.350 -0.002 0.000 0.264 235 E C -0.548 176.150 176.600 0.164 0.000 0.923 235 E CA -0.828 55.709 56.400 0.229 0.000 0.802 235 E CB 1.926 31.843 29.700 0.361 0.000 1.228 235 E HN 0.289 nan 8.360 nan 0.000 0.417 236 I N 2.277 122.918 120.570 0.117 0.000 2.416 236 I HA 0.068 4.237 4.170 -0.002 0.000 0.288 236 I C 0.004 176.149 176.117 0.047 0.000 1.051 236 I CA -0.926 60.419 61.300 0.075 0.000 1.375 236 I CB 1.256 39.283 38.000 0.046 0.000 1.407 236 I HN 0.391 nan 8.210 nan 0.000 0.516 237 V N 6.989 126.936 119.914 0.054 0.000 2.617 237 V HA -0.095 4.023 4.120 -0.002 0.000 0.304 237 V C 0.638 176.724 176.094 -0.014 0.000 1.040 237 V CA 0.760 63.087 62.300 0.046 0.000 1.149 237 V CB 0.175 32.037 31.823 0.065 0.000 0.914 237 V HN 0.929 nan 8.190 nan 0.000 0.487 238 D N 2.183 122.572 120.400 -0.018 0.000 3.077 238 D HA -0.129 4.509 4.640 -0.002 0.000 0.212 238 D C 0.437 176.340 176.300 -0.662 0.000 1.125 238 D CA 1.705 55.617 54.000 -0.146 0.000 0.970 238 D CB -1.325 39.453 40.800 -0.036 0.000 1.110 238 D HN 1.615 nan 8.370 nan 0.000 0.419 239 G N -0.668 107.685 108.800 -0.745 0.000 2.841 239 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.684 239 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.684 239 G C 0.694 175.451 174.900 -0.238 0.000 1.273 239 G CA -0.022 44.654 45.100 -0.706 0.000 0.811 239 G HN -0.047 nan 8.290 nan 0.000 0.631 240 M N 1.421 120.958 119.600 -0.105 0.000 2.279 240 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 240 M C 2.231 178.513 176.300 -0.030 0.000 1.062 240 M CA 2.148 57.436 55.300 -0.020 0.000 1.099 240 M CB -0.924 31.693 32.600 0.029 0.000 1.394 240 M HN 0.834 nan 8.290 nan 0.000 0.426 241 D N -0.227 120.140 120.400 -0.056 0.000 2.378 241 D HA -0.129 4.510 4.640 -0.002 0.000 0.227 241 D C 1.448 177.713 176.300 -0.059 0.000 1.012 241 D CA 0.662 54.634 54.000 -0.046 0.000 0.905 241 D CB -0.328 40.443 40.800 -0.048 0.000 0.895 241 D HN 0.138 nan 8.370 nan 0.000 0.532 242 K N 0.003 120.360 120.400 -0.071 0.000 2.147 242 K HA -0.075 4.243 4.320 -0.002 0.000 0.205 242 K C 1.943 178.513 176.600 -0.050 0.000 1.049 242 K CA 0.344 56.595 56.287 -0.061 0.000 0.936 242 K CB -0.411 32.058 32.500 -0.053 0.000 0.722 242 K HN 0.274 nan 8.250 nan 0.000 0.446 243 L N 2.234 123.444 121.223 -0.021 0.000 1.988 243 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 243 L C -1.089 175.723 176.870 -0.096 0.000 1.071 243 L CA 1.876 56.714 54.840 -0.005 0.000 0.744 243 L CB -1.418 40.675 42.059 0.056 0.000 0.893 243 L HN 0.030 nan 8.230 nan 0.000 0.433 244 P HA -0.123 nan 4.420 nan 0.000 0.218 244 P C 1.473 178.751 177.300 -0.037 0.000 1.149 244 P CA 1.733 64.798 63.100 -0.059 0.000 0.817 244 P CB -0.225 31.460 31.700 -0.025 0.000 0.785 245 T N 0.272 114.807 114.554 -0.031 0.000 2.746 245 T HA -0.084 4.265 4.350 -0.002 0.000 0.267 245 T C 2.081 176.763 174.700 -0.030 0.000 1.039 245 T CA 1.799 63.927 62.100 0.046 0.000 1.142 245 T CB -0.771 68.100 68.868 0.006 0.000 0.866 245 T HN 0.093 nan 8.240 nan 0.000 0.444 246 A N 1.130 123.810 122.820 -0.235 0.000 1.902 246 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 246 A C 2.314 179.438 177.584 -0.766 0.000 1.181 246 A CA 1.667 53.408 52.037 -0.494 0.000 0.623 246 A CB -0.697 17.910 19.000 -0.656 0.000 0.818 246 A HN 0.488 nan 8.150 nan 0.000 0.443 247 M N -1.731 117.380 119.600 -0.816 0.000 2.117 247 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 247 M C 2.145 178.400 176.300 -0.075 0.000 1.065 247 M CA 2.227 57.207 55.300 -0.533 0.000 1.114 247 M CB -0.321 32.082 32.600 -0.328 0.000 1.361 247 M HN 0.618 nan 8.290 nan 0.000 0.408 248 Y N 0.849 121.074 120.300 -0.125 0.000 2.114 248 Y HA -0.216 4.333 4.550 -0.002 0.000 0.284 248 Y C 2.092 177.994 175.900 0.003 0.000 1.143 248 Y CA 1.833 59.924 58.100 -0.016 0.000 1.135 248 Y CB -0.629 37.856 38.460 0.041 0.000 0.980 248 Y HN 0.149 nan 8.280 nan 0.000 0.499 249 R N 0.028 120.226 120.500 -0.503 0.000 2.159 249 R HA -0.184 4.155 4.340 -0.002 0.000 0.237 249 R C 1.700 177.814 176.300 -0.310 0.000 1.131 249 R CA 1.558 57.312 56.100 -0.577 0.000 0.982 249 R CB -0.481 29.646 30.300 -0.289 0.000 0.868 249 R HN 0.425 nan 8.270 nan 0.000 0.453 250 D N 0.593 120.907 120.400 -0.143 0.000 2.269 250 D HA -0.068 4.570 4.640 -0.002 0.000 0.208 250 D C 1.181 177.461 176.300 -0.034 0.000 0.963 250 D CA 0.763 54.767 54.000 0.006 0.000 0.864 250 D CB 0.270 41.226 40.800 0.260 0.000 0.936 250 D HN 0.390 nan 8.370 nan 0.000 0.505 251 I N -2.645 117.885 120.570 -0.067 0.000 3.658 251 I HA 0.277 4.446 4.170 -0.002 0.000 0.328 251 I C 1.337 177.396 176.117 -0.096 0.000 1.567 251 I CA -0.496 60.771 61.300 -0.055 0.000 1.078 251 I CB 0.163 38.169 38.000 0.010 0.000 1.267 251 I HN -0.168 nan 8.210 nan 0.000 0.495 252 Q N 2.935 122.582 119.800 -0.255 0.000 2.082 252 Q HA -0.283 4.056 4.340 -0.002 0.000 0.211 252 Q C 1.730 177.691 176.000 -0.065 0.000 1.002 252 Q CA 3.012 58.612 55.803 -0.338 0.000 0.868 252 Q CB -0.054 28.428 28.738 -0.426 0.000 0.931 252 Q HN 0.824 nan 8.270 nan 0.000 0.414 253 D N -0.550 119.817 120.400 -0.055 0.000 2.309 253 D HA -0.178 4.461 4.640 -0.002 0.000 0.212 253 D C 0.755 177.073 176.300 0.029 0.000 0.968 253 D CA 1.051 55.041 54.000 -0.017 0.000 0.882 253 D CB -0.084 40.702 40.800 -0.024 0.000 0.918 253 D HN 0.362 nan 8.370 nan 0.000 0.503 254 K N 0.112 120.540 120.400 0.046 0.000 2.358 254 K HA 0.202 4.521 4.320 -0.002 0.000 0.197 254 K C -0.006 176.670 176.600 0.125 0.000 1.025 254 K CA -0.129 56.214 56.287 0.093 0.000 1.104 254 K CB 1.708 34.230 32.500 0.038 0.000 0.855 254 K HN -0.020 nan 8.250 nan 0.000 0.531 255 V N 2.310 122.293 119.914 0.114 0.000 2.398 255 V HA 0.186 4.305 4.120 -0.002 0.000 0.286 255 V C -0.410 175.651 176.094 -0.055 0.000 1.026 255 V CA -0.805 61.480 62.300 -0.026 0.000 0.868 255 V CB 1.006 32.772 31.823 -0.095 0.000 0.982 255 V HN 0.245 nan 8.190 nan 0.000 0.443 256 H N 4.571 123.375 119.070 -0.443 0.000 2.539 256 H HA 0.483 5.038 4.556 -0.002 0.000 0.332 256 H C -0.964 174.088 175.328 -0.461 0.000 1.031 256 H CA -0.539 55.292 56.048 -0.360 0.000 1.206 256 H CB 1.483 31.094 29.762 -0.252 0.000 1.446 256 H HN 0.478 nan 8.280 nan 0.000 0.496 257 F N 0.715 120.679 119.950 0.022 0.000 2.380 257 F HA 0.108 4.634 4.527 -0.002 0.000 0.319 257 F C 1.058 176.848 175.800 -0.017 0.000 1.113 257 F CA -0.709 57.264 58.000 -0.046 0.000 1.056 257 F CB 0.577 39.529 39.000 -0.080 0.000 1.289 257 F HN 0.643 nan 8.300 nan 0.000 0.515 258 N N -0.484 118.329 118.700 0.188 0.000 2.721 258 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 258 N C -1.064 174.519 175.510 0.121 0.000 1.072 258 N CA 0.461 53.585 53.050 0.124 0.000 0.710 258 N CB -0.936 37.627 38.487 0.128 0.000 0.993 258 N HN 0.625 nan 8.380 nan 0.000 0.547 259 A N 0.803 123.658 122.820 0.059 0.000 2.536 259 A HA 0.406 4.724 4.320 -0.002 0.000 0.329 259 A C -0.093 177.499 177.584 0.013 0.000 1.321 259 A CA -0.413 51.660 52.037 0.060 0.000 0.804 259 A CB 0.737 19.585 19.000 -0.253 0.000 1.126 259 A HN 0.305 nan 8.150 nan 0.000 0.480 260 Q N 2.608 122.475 119.800 0.112 0.000 2.349 260 Q HA 0.460 4.799 4.340 -0.002 0.000 0.254 260 Q C -0.799 175.270 176.000 0.115 0.000 0.980 260 Q CA -0.352 55.500 55.803 0.081 0.000 0.924 260 Q CB 0.927 29.738 28.738 0.120 0.000 1.209 260 Q HN 0.491 nan 8.270 nan 0.000 0.445 261 V N 6.938 126.888 119.914 0.059 0.000 2.585 261 V HA -0.042 4.077 4.120 -0.002 0.000 0.296 261 V C 1.093 177.199 176.094 0.020 0.000 1.035 261 V CA 0.761 63.094 62.300 0.054 0.000 1.084 261 V CB 0.409 32.221 31.823 -0.018 0.000 0.953 261 V HN 0.864 nan 8.190 nan 0.000 0.483 262 I N 0.847 121.418 120.570 0.001 0.000 4.456 262 I HA 0.465 4.634 4.170 -0.002 0.000 0.329 262 I C 0.450 176.510 176.117 -0.095 0.000 1.313 262 I CA 0.023 61.305 61.300 -0.029 0.000 1.205 262 I CB 0.320 38.318 38.000 -0.003 0.000 1.179 262 I HN 0.396 nan 8.210 nan 0.000 0.419 263 K N 2.064 122.390 120.400 -0.124 0.000 2.525 263 K HA 0.694 5.013 4.320 -0.002 0.000 0.254 263 K C -1.414 175.051 176.600 -0.225 0.000 0.934 263 K CA -0.483 55.697 56.287 -0.180 0.000 0.802 263 K CB 3.339 35.779 32.500 -0.100 0.000 1.295 263 K HN 0.032 nan 8.250 nan 0.000 0.433 264 I N 2.781 123.146 120.570 -0.342 0.000 2.512 264 I HA 0.242 4.410 4.170 -0.002 0.000 0.287 264 I C -0.917 175.133 176.117 -0.112 0.000 1.069 264 I CA -0.631 60.511 61.300 -0.263 0.000 1.056 264 I CB 2.167 39.920 38.000 -0.412 0.000 1.229 264 I HN 0.473 nan 8.210 nan 0.000 0.429 265 Q N 5.881 125.659 119.800 -0.035 0.000 2.433 265 Q HA 0.657 4.996 4.340 -0.002 0.000 0.279 265 Q C -1.265 174.750 176.000 0.025 0.000 1.105 265 Q CA -0.949 54.864 55.803 0.016 0.000 0.815 265 Q CB 3.248 31.986 28.738 0.000 0.000 1.403 265 Q HN 0.613 nan 8.270 nan 0.000 0.435 266 Q N 0.498 120.323 119.800 0.041 0.000 2.482 266 Q HA 0.613 4.951 4.340 -0.002 0.000 0.286 266 Q C -1.561 174.451 176.000 0.020 0.000 1.007 266 Q CA -0.926 54.892 55.803 0.025 0.000 0.801 266 Q CB 1.683 30.446 28.738 0.042 0.000 1.455 266 Q HN 0.690 nan 8.270 nan 0.000 0.398 267 N N -0.310 118.392 118.700 0.004 0.000 3.229 267 N HA 0.330 5.069 4.740 -0.002 0.000 0.315 267 N C -0.578 174.930 175.510 -0.004 0.000 1.520 267 N CA -0.614 52.438 53.050 0.004 0.000 0.769 267 N CB 0.351 38.837 38.487 -0.000 0.000 1.766 267 N HN 0.493 nan 8.380 nan 0.000 0.618 268 D N -0.908 119.492 120.400 -0.001 0.000 2.263 268 D HA -0.094 4.545 4.640 -0.002 0.000 0.208 268 D C 0.985 177.273 176.300 -0.020 0.000 0.971 268 D CA 1.303 55.301 54.000 -0.002 0.000 0.867 268 D CB 0.084 40.888 40.800 0.006 0.000 0.929 268 D HN 0.434 nan 8.370 nan 0.000 0.492 269 Q N -0.423 119.359 119.800 -0.030 0.000 2.387 269 Q HA 0.150 4.488 4.340 -0.002 0.000 0.212 269 Q C 0.641 176.588 176.000 -0.088 0.000 0.925 269 Q CA 0.702 56.476 55.803 -0.048 0.000 0.901 269 Q CB 0.962 29.683 28.738 -0.028 0.000 1.020 269 Q HN 0.140 nan 8.270 nan 0.000 0.545 270 K N 0.475 120.831 120.400 -0.073 0.000 2.439 270 K HA 0.566 4.885 4.320 -0.002 0.000 0.260 270 K C -0.556 176.000 176.600 -0.073 0.000 1.032 270 K CA -0.753 55.479 56.287 -0.092 0.000 0.882 270 K CB 2.377 34.843 32.500 -0.057 0.000 1.420 270 K HN -0.023 nan 8.250 nan 0.000 0.455 271 V N -2.122 117.744 119.914 -0.080 0.000 2.769 271 V HA 0.745 4.864 4.120 -0.002 0.000 0.312 271 V C -0.590 175.474 176.094 -0.051 0.000 1.061 271 V CA -0.446 61.823 62.300 -0.051 0.000 0.931 271 V CB 1.854 33.649 31.823 -0.046 0.000 1.010 271 V HN 0.680 nan 8.190 nan 0.000 0.433 272 T N 3.307 117.839 114.554 -0.036 0.000 2.809 272 T HA 0.637 4.986 4.350 -0.002 0.000 0.284 272 T C -0.590 174.087 174.700 -0.039 0.000 0.992 272 T CA -0.356 61.725 62.100 -0.033 0.000 0.957 272 T CB 1.427 70.282 68.868 -0.023 0.000 0.942 272 T HN 0.744 nan 8.240 nan 0.000 0.439 273 V N 4.140 124.037 119.914 -0.028 0.000 2.384 273 V HA 0.491 4.609 4.120 -0.002 0.000 0.287 273 V C -0.102 176.018 176.094 0.043 0.000 1.020 273 V CA -0.760 61.530 62.300 -0.017 0.000 0.850 273 V CB 1.672 33.480 31.823 -0.025 0.000 0.987 273 V HN 0.688 nan 8.190 nan 0.000 0.436 274 V N 6.381 126.303 119.914 0.014 0.000 2.435 274 V HA 0.596 4.714 4.120 -0.002 0.000 0.290 274 V C -0.656 175.482 176.094 0.073 0.000 1.030 274 V CA -0.586 61.713 62.300 -0.002 0.000 0.881 274 V CB 1.332 33.122 31.823 -0.055 0.000 0.983 274 V HN 0.889 nan 8.190 nan 0.000 0.445 275 Y N 1.363 121.639 120.300 -0.041 0.000 2.553 275 Y HA 0.794 5.343 4.550 -0.002 0.000 0.347 275 Y C -0.371 175.524 175.900 -0.008 0.000 1.019 275 Y CA -1.298 56.785 58.100 -0.030 0.000 1.032 275 Y CB 1.314 39.753 38.460 -0.035 0.000 1.284 275 Y HN 0.584 nan 8.280 nan 0.000 0.466 276 E N 1.275 121.559 120.200 0.139 0.000 2.283 276 E HA 0.516 4.865 4.350 -0.002 0.000 0.267 276 E C -0.435 176.263 176.600 0.163 0.000 1.045 276 E CA -0.652 55.789 56.400 0.069 0.000 0.884 276 E CB 1.751 31.492 29.700 0.069 0.000 1.106 276 E HN 0.840 nan 8.360 nan 0.000 0.408 277 T N -2.154 112.458 114.554 0.096 0.000 2.724 277 T HA 0.332 4.681 4.350 -0.002 0.000 0.274 277 T C 0.936 175.688 174.700 0.088 0.000 0.984 277 T CA -0.823 61.356 62.100 0.131 0.000 1.024 277 T CB 0.208 69.143 68.868 0.112 0.000 1.320 277 T HN 0.349 nan 8.240 nan 0.000 0.555 278 L N 0.984 122.256 121.223 0.082 0.000 2.376 278 L HA 0.140 4.479 4.340 -0.002 0.000 0.219 278 L C 1.726 178.621 176.870 0.041 0.000 1.133 278 L CA 0.513 55.390 54.840 0.061 0.000 0.816 278 L CB -0.491 41.603 42.059 0.057 0.000 0.933 278 L HN 0.811 nan 8.230 nan 0.000 0.449 279 S N -1.477 114.244 115.700 0.035 0.000 2.677 279 S HA 0.270 4.739 4.470 -0.002 0.000 0.290 279 S C 0.970 175.576 174.600 0.011 0.000 1.124 279 S CA -0.794 57.418 58.200 0.020 0.000 1.017 279 S CB 0.932 64.141 63.200 0.015 0.000 1.215 279 S HN -0.097 nan 8.310 nan 0.000 0.524 280 K N 0.627 121.028 120.400 0.001 0.000 2.432 280 K HA 0.164 4.483 4.320 -0.002 0.000 0.196 280 K C 0.595 177.182 176.600 -0.022 0.000 1.038 280 K CA 0.256 56.538 56.287 -0.007 0.000 0.986 280 K CB -0.551 31.944 32.500 -0.008 0.000 0.782 280 K HN 0.758 nan 8.250 nan 0.000 0.485 281 E N 2.099 122.283 120.200 -0.026 0.000 2.415 281 E HA -0.030 4.318 4.350 -0.002 0.000 0.263 281 E C -0.663 175.879 176.600 -0.095 0.000 0.995 281 E CA 0.281 56.649 56.400 -0.053 0.000 0.915 281 E CB 0.448 30.123 29.700 -0.042 0.000 0.951 281 E HN 0.042 nan 8.360 nan 0.000 0.449 282 T N 2.934 117.405 114.554 -0.139 0.000 3.241 282 T HA 0.396 4.745 4.350 -0.002 0.000 0.387 282 T C -2.541 171.968 174.700 -0.319 0.000 1.451 282 T CA -1.928 60.041 62.100 -0.219 0.000 1.363 282 T CB 0.984 69.773 68.868 -0.133 0.000 1.074 282 T HN 0.234 nan 8.240 nan 0.000 0.598 283 P HA 0.318 nan 4.420 nan 0.000 0.269 283 P C -0.310 176.737 177.300 -0.421 0.000 1.217 283 P CA -0.228 62.583 63.100 -0.481 0.000 0.783 283 P CB 0.594 31.946 31.700 -0.580 0.000 0.898 284 S N 0.950 116.549 115.700 -0.168 0.000 2.502 284 S HA 0.557 5.026 4.470 -0.002 0.000 0.304 284 S C -1.176 173.441 174.600 0.028 0.000 1.097 284 S CA -0.731 57.433 58.200 -0.061 0.000 1.045 284 S CB 0.643 63.814 63.200 -0.048 0.000 1.019 284 S HN 0.250 nan 8.310 nan 0.000 0.481 285 V N 4.996 124.956 119.914 0.076 0.000 2.540 285 V HA 0.688 4.807 4.120 -0.002 0.000 0.302 285 V C -0.439 175.671 176.094 0.026 0.000 1.035 285 V CA -0.108 62.246 62.300 0.091 0.000 0.873 285 V CB 1.937 33.839 31.823 0.131 0.000 0.992 285 V HN 0.964 nan 8.190 nan 0.000 0.428 286 T N 6.390 120.970 114.554 0.042 0.000 2.829 286 T HA 0.869 5.218 4.350 -0.002 0.000 0.282 286 T C -0.070 174.618 174.700 -0.020 0.000 0.990 286 T CA 0.336 62.441 62.100 0.007 0.000 1.028 286 T CB 1.408 70.294 68.868 0.031 0.000 0.951 286 T HN 1.278 nan 8.240 nan 0.000 0.460 287 A N 1.969 124.716 122.820 -0.121 0.000 2.568 287 A HA 0.640 4.959 4.320 -0.002 0.000 0.291 287 A C 0.198 177.693 177.584 -0.149 0.000 1.159 287 A CA -0.648 51.255 52.037 -0.224 0.000 0.679 287 A CB 0.814 19.440 19.000 -0.622 0.000 1.285 287 A HN 0.662 nan 8.150 nan 0.000 0.428 288 D N -1.145 119.171 120.400 -0.139 0.000 2.216 288 D HA 0.156 4.795 4.640 -0.002 0.000 0.208 288 D C -0.535 175.398 176.300 -0.613 0.000 0.960 288 D CA 1.907 55.713 54.000 -0.324 0.000 0.861 288 D CB 0.157 40.830 40.800 -0.211 0.000 0.985 288 D HN 0.466 nan 8.370 nan 0.000 0.493 289 Y N -1.101 119.168 120.300 -0.052 0.000 2.615 289 Y HA 0.454 5.002 4.550 -0.002 0.000 0.341 289 Y C -0.592 175.266 175.900 -0.071 0.000 1.089 289 Y CA -1.139 56.946 58.100 -0.025 0.000 1.049 289 Y CB 2.414 40.840 38.460 -0.056 0.000 1.296 289 Y HN -0.365 nan 8.280 nan 0.000 0.470 290 V N 3.487 123.497 119.914 0.160 0.000 2.733 290 V HA 0.624 4.742 4.120 -0.002 0.000 0.306 290 V C -1.623 174.491 176.094 0.032 0.000 1.084 290 V CA -0.698 61.621 62.300 0.032 0.000 0.905 290 V CB 1.631 33.447 31.823 -0.011 0.000 1.010 290 V HN 0.665 nan 8.190 nan 0.000 0.424 291 I N 6.910 127.461 120.570 -0.033 0.000 2.382 291 I HA 0.418 4.586 4.170 -0.002 0.000 0.285 291 I C -0.385 175.679 176.117 -0.087 0.000 1.007 291 I CA -0.928 60.340 61.300 -0.054 0.000 1.142 291 I CB 1.898 39.871 38.000 -0.046 0.000 1.289 291 I HN 0.305 nan 8.210 nan 0.000 0.453 292 V N 5.774 125.577 119.914 -0.185 0.000 2.408 292 V HA 0.063 4.182 4.120 -0.002 0.000 0.267 292 V C 0.333 176.477 176.094 0.084 0.000 1.047 292 V CA -0.134 62.130 62.300 -0.059 0.000 0.937 292 V CB 0.908 32.682 31.823 -0.081 0.000 0.999 292 V HN 0.911 nan 8.190 nan 0.000 0.472 293 C N 3.664 123.022 119.300 0.097 0.000 2.660 293 C HA 0.312 4.771 4.460 -0.002 0.000 0.265 293 C C 1.332 176.416 174.990 0.158 0.000 1.573 293 C CA -0.381 58.710 59.018 0.121 0.000 1.751 293 C CB -1.172 26.597 27.740 0.048 0.000 3.033 293 C HN 0.963 nan 8.230 nan 0.000 0.511 294 T N -1.270 113.415 114.554 0.218 0.000 2.849 294 T HA 0.538 4.887 4.350 -0.002 0.000 0.276 294 T C 0.484 175.358 174.700 0.290 0.000 0.971 294 T CA -0.009 62.210 62.100 0.199 0.000 0.949 294 T CB 0.759 69.728 68.868 0.168 0.000 1.093 294 T HN 0.407 nan 8.240 nan 0.000 0.545 295 T N -0.623 114.050 114.554 0.198 0.000 2.813 295 T HA 0.241 4.590 4.350 -0.002 0.000 0.297 295 T C 1.704 176.387 174.700 -0.028 0.000 1.036 295 T CA -0.189 62.015 62.100 0.174 0.000 1.044 295 T CB 0.444 69.325 68.868 0.021 0.000 0.993 295 T HN 0.835 nan 8.240 nan 0.000 0.535 296 S N 1.191 116.646 115.700 -0.408 0.000 2.382 296 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 296 S C 2.003 176.434 174.600 -0.281 0.000 1.027 296 S CA 0.624 58.389 58.200 -0.724 0.000 0.991 296 S CB -0.536 62.072 63.200 -0.985 0.000 0.823 296 S HN 0.743 nan 8.310 nan 0.000 0.469 297 R N 1.537 121.904 120.500 -0.222 0.000 2.092 297 R HA 0.136 4.474 4.340 -0.002 0.000 0.231 297 R C 2.707 178.971 176.300 -0.061 0.000 1.119 297 R CA 1.143 57.153 56.100 -0.149 0.000 0.970 297 R CB -0.714 29.463 30.300 -0.205 0.000 0.864 297 R HN 0.561 nan 8.270 nan 0.000 0.440 298 A N 0.713 123.516 122.820 -0.028 0.000 2.019 298 A HA -0.090 4.228 4.320 -0.002 0.000 0.219 298 A C 2.267 179.914 177.584 0.104 0.000 1.164 298 A CA 1.112 53.181 52.037 0.053 0.000 0.644 298 A CB -0.343 18.713 19.000 0.094 0.000 0.805 298 A HN 0.109 nan 8.150 nan 0.000 0.449 299 V N 0.139 120.125 119.914 0.120 0.000 2.407 299 V HA -0.266 3.852 4.120 -0.002 0.000 0.248 299 V C 2.449 178.701 176.094 0.263 0.000 1.055 299 V CA 2.141 64.593 62.300 0.254 0.000 1.049 299 V CB -0.827 31.141 31.823 0.241 0.000 0.662 299 V HN 0.554 nan 8.190 nan 0.000 0.455 300 R N -0.322 120.252 120.500 0.122 0.000 2.285 300 R HA 0.012 4.351 4.340 -0.002 0.000 0.213 300 R C 1.957 178.321 176.300 0.107 0.000 1.068 300 R CA 0.829 56.990 56.100 0.102 0.000 1.004 300 R CB -0.253 30.060 30.300 0.023 0.000 0.873 300 R HN 0.459 nan 8.270 nan 0.000 0.467 301 L N 0.424 121.706 121.223 0.099 0.000 2.446 301 L HA 0.133 4.471 4.340 -0.002 0.000 0.219 301 L C 0.770 177.679 176.870 0.064 0.000 1.116 301 L CA 0.174 55.057 54.840 0.071 0.000 0.844 301 L CB 0.098 42.193 42.059 0.061 0.000 0.970 301 L HN 0.069 nan 8.230 nan 0.000 0.457 302 I N 0.769 121.392 120.570 0.089 0.000 2.395 302 I HA 0.061 4.230 4.170 -0.002 0.000 0.289 302 I C 0.489 176.568 176.117 -0.062 0.000 1.023 302 I CA -0.157 61.113 61.300 -0.050 0.000 1.350 302 I CB 1.122 39.013 38.000 -0.183 0.000 1.409 302 I HN -0.021 nan 8.210 nan 0.000 0.507 303 K N 6.623 126.944 120.400 -0.132 0.000 2.285 303 K HA 0.360 4.679 4.320 -0.002 0.000 0.286 303 K C -1.320 175.182 176.600 -0.163 0.000 1.072 303 K CA -0.236 56.024 56.287 -0.046 0.000 0.913 303 K CB 0.469 32.953 32.500 -0.028 0.000 1.067 303 K HN 0.275 nan 8.250 nan 0.000 0.479 304 F N 2.932 122.908 119.950 0.042 0.000 2.421 304 F HA 0.315 4.841 4.527 -0.002 0.000 0.337 304 F C 0.328 176.149 175.800 0.034 0.000 1.105 304 F CA -0.601 57.427 58.000 0.047 0.000 1.049 304 F CB 1.609 40.652 39.000 0.071 0.000 1.139 304 F HN 0.544 nan 8.300 nan 0.000 0.479 305 N N 4.178 122.991 118.700 0.188 0.000 2.533 305 N HA 0.326 5.064 4.740 -0.002 0.000 0.289 305 N C -2.964 172.610 175.510 0.106 0.000 1.103 305 N CA -1.769 51.351 53.050 0.116 0.000 0.877 305 N CB 1.914 40.437 38.487 0.059 0.000 1.419 305 N HN 0.172 nan 8.380 nan 0.000 0.517 306 P HA 0.197 nan 4.420 nan 0.000 0.272 306 P C -2.774 174.608 177.300 0.136 0.000 1.230 306 P CA -0.863 62.293 63.100 0.093 0.000 0.788 306 P CB 0.295 32.033 31.700 0.063 0.000 0.949 307 P HA 0.105 nan 4.420 nan 0.000 0.270 307 P C 0.055 177.375 177.300 0.033 0.000 1.223 307 P CA 0.006 63.177 63.100 0.118 0.000 0.785 307 P CB 0.591 32.338 31.700 0.078 0.000 0.923 308 L N 1.623 122.807 121.223 -0.066 0.000 2.490 308 L HA 0.078 4.417 4.340 -0.002 0.000 0.274 308 L C 1.193 178.008 176.870 -0.092 0.000 1.201 308 L CA -0.267 54.470 54.840 -0.172 0.000 0.869 308 L CB -0.427 41.419 42.059 -0.355 0.000 1.123 308 L HN 0.280 nan 8.230 nan 0.000 0.484 309 L N 4.860 126.038 121.223 -0.075 0.000 2.499 309 L HA -0.033 4.306 4.340 -0.002 0.000 0.281 309 L C -1.101 175.741 176.870 -0.047 0.000 1.234 309 L CA -1.095 53.718 54.840 -0.045 0.000 0.839 309 L CB -0.105 41.934 42.059 -0.034 0.000 1.104 309 L HN 0.470 nan 8.230 nan 0.000 0.500 310 P HA -0.231 nan 4.420 nan 0.000 0.217 310 P C 1.108 178.421 177.300 0.022 0.000 1.162 310 P CA 1.633 64.734 63.100 0.003 0.000 0.901 310 P CB 0.137 31.848 31.700 0.020 0.000 0.793 311 K N -0.358 120.048 120.400 0.010 0.000 2.026 311 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 311 K C 2.222 178.798 176.600 -0.041 0.000 1.048 311 K CA 1.428 57.721 56.287 0.009 0.000 0.929 311 K CB -0.343 32.148 32.500 -0.015 0.000 0.713 311 K HN 0.111 nan 8.250 nan 0.000 0.439 312 K N 0.951 121.293 120.400 -0.096 0.000 2.057 312 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 312 K C 2.159 178.641 176.600 -0.196 0.000 1.050 312 K CA 1.159 57.336 56.287 -0.183 0.000 0.935 312 K CB -0.099 32.245 32.500 -0.260 0.000 0.715 312 K HN 0.106 nan 8.250 nan 0.000 0.439 313 A N 1.187 123.924 122.820 -0.139 0.000 1.883 313 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 313 A C 2.135 179.668 177.584 -0.086 0.000 1.186 313 A CA 1.931 53.897 52.037 -0.117 0.000 0.624 313 A CB -1.047 17.908 19.000 -0.075 0.000 0.822 313 A HN 0.533 nan 8.150 nan 0.000 0.444 314 H N 0.214 119.185 119.070 -0.164 0.000 2.353 314 H HA 0.016 4.570 4.556 -0.002 0.000 0.300 314 H C 2.325 177.367 175.328 -0.477 0.000 1.090 314 H CA 1.651 57.592 56.048 -0.179 0.000 1.327 314 H CB -0.606 29.146 29.762 -0.016 0.000 1.383 314 H HN 0.384 nan 8.280 nan 0.000 0.508 315 A N 0.903 123.411 122.820 -0.519 0.000 1.883 315 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 315 A C 2.857 180.048 177.584 -0.655 0.000 1.186 315 A CA 1.555 52.933 52.037 -1.099 0.000 0.624 315 A CB -0.973 17.676 19.000 -0.585 0.000 0.822 315 A HN 0.441 nan 8.150 nan 0.000 0.444 316 L N -1.109 119.887 121.223 -0.379 0.000 2.131 316 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 316 L C 2.767 179.506 176.870 -0.219 0.000 1.092 316 L CA 1.749 56.411 54.840 -0.297 0.000 0.759 316 L CB -0.450 41.462 42.059 -0.244 0.000 0.903 316 L HN 0.522 nan 8.230 nan 0.000 0.435 317 R N -0.189 120.205 120.500 -0.176 0.000 2.062 317 R HA -0.096 4.242 4.340 -0.002 0.000 0.229 317 R C 2.213 178.474 176.300 -0.066 0.000 1.128 317 R CA 1.771 57.816 56.100 -0.092 0.000 0.960 317 R CB -0.051 30.214 30.300 -0.058 0.000 0.855 317 R HN 0.148 nan 8.270 nan 0.000 0.432 318 S N 0.077 115.701 115.700 -0.126 0.000 2.478 318 S HA 0.112 4.581 4.470 -0.002 0.000 0.222 318 S C 0.370 174.919 174.600 -0.084 0.000 1.008 318 S CA -0.030 58.133 58.200 -0.062 0.000 0.928 318 S CB 0.447 63.668 63.200 0.036 0.000 0.781 318 S HN 0.077 nan 8.310 nan 0.000 0.518 319 V N 3.638 123.389 119.914 -0.273 0.000 2.539 319 V HA -0.057 4.062 4.120 -0.002 0.000 0.300 319 V C 0.408 176.556 176.094 0.091 0.000 1.019 319 V CA 0.380 62.576 62.300 -0.174 0.000 1.160 319 V CB -0.464 31.226 31.823 -0.222 0.000 0.901 319 V HN 0.427 nan 8.190 nan 0.000 0.481 320 H N 5.135 124.228 119.070 0.038 0.000 2.551 320 H HA 0.481 5.036 4.556 -0.002 0.000 0.358 320 H C -1.021 174.352 175.328 0.075 0.000 1.151 320 H CA -0.012 56.125 56.048 0.147 0.000 1.374 320 H CB 0.597 30.465 29.762 0.177 0.000 1.473 320 H HN 0.541 nan 8.280 nan 0.000 0.574 321 Y N 1.575 121.567 120.300 -0.513 0.000 2.512 321 Y HA 0.312 4.861 4.550 -0.002 0.000 0.348 321 Y C -0.209 175.445 175.900 -0.410 0.000 0.990 321 Y CA -1.017 56.904 58.100 -0.299 0.000 1.033 321 Y CB 1.442 39.808 38.460 -0.158 0.000 1.259 321 Y HN 0.658 nan 8.280 nan 0.000 0.461 322 R N 0.770 121.270 120.500 -0.000 0.000 2.532 322 R HA 0.768 5.106 4.340 -0.002 0.000 0.295 322 R C -0.727 175.643 176.300 0.118 0.000 0.968 322 R CA -0.719 55.422 56.100 0.068 0.000 0.916 322 R CB 1.428 31.781 30.300 0.088 0.000 1.124 322 R HN 0.551 nan 8.270 nan 0.000 0.463 323 S N 0.415 116.202 115.700 0.145 0.000 2.584 323 S HA 0.454 4.923 4.470 -0.002 0.000 0.270 323 S C 0.102 174.820 174.600 0.197 0.000 1.346 323 S CA 0.176 58.484 58.200 0.180 0.000 1.018 323 S CB 1.200 64.511 63.200 0.186 0.000 0.899 323 S HN 0.777 nan 8.310 nan 0.000 0.542 324 G N 0.888 109.855 108.800 0.279 0.000 2.668 324 G HA2 0.524 4.483 3.960 -0.002 0.000 0.284 324 G HA3 0.524 4.483 3.960 -0.002 0.000 0.284 324 G C -1.179 173.984 174.900 0.437 0.000 1.456 324 G CA -0.439 44.878 45.100 0.361 0.000 1.214 324 G HN 0.559 nan 8.290 nan 0.000 0.568 325 T N 2.108 116.882 114.554 0.366 0.000 2.881 325 T HA 0.524 4.872 4.350 -0.002 0.000 0.290 325 T C -0.413 174.379 174.700 0.154 0.000 1.000 325 T CA -0.581 61.650 62.100 0.219 0.000 0.978 325 T CB 1.788 70.740 68.868 0.139 0.000 0.997 325 T HN 0.399 nan 8.240 nan 0.000 0.443 326 K N 2.919 123.326 120.400 0.012 0.000 2.376 326 K HA 0.610 4.929 4.320 -0.002 0.000 0.257 326 K C -0.915 175.471 176.600 -0.356 0.000 0.939 326 K CA -0.665 55.480 56.287 -0.236 0.000 0.809 326 K CB 2.151 34.447 32.500 -0.340 0.000 1.121 326 K HN 0.493 nan 8.250 nan 0.000 0.425 327 I N 3.926 124.175 120.570 -0.536 0.000 2.355 327 I HA 0.327 4.496 4.170 -0.002 0.000 0.288 327 I C -0.887 174.907 176.117 -0.538 0.000 0.999 327 I CA -0.764 60.266 61.300 -0.450 0.000 1.163 327 I CB 0.632 38.322 38.000 -0.518 0.000 1.316 327 I HN 0.351 nan 8.210 nan 0.000 0.454 328 F N 6.468 126.268 119.950 -0.250 0.000 2.436 328 F HA 0.553 5.078 4.527 -0.002 0.000 0.340 328 F C -0.088 175.527 175.800 -0.308 0.000 1.113 328 F CA -0.687 57.172 58.000 -0.236 0.000 1.022 328 F CB 1.198 40.105 39.000 -0.156 0.000 1.128 328 F HN 0.123 nan 8.300 nan 0.000 0.466 329 L N 3.078 124.197 121.223 -0.173 0.000 2.333 329 L HA 0.472 4.810 4.340 -0.002 0.000 0.280 329 L C -0.373 176.319 176.870 -0.297 0.000 1.004 329 L CA -0.552 54.132 54.840 -0.260 0.000 0.820 329 L CB 1.923 43.851 42.059 -0.218 0.000 1.247 329 L HN 0.567 nan 8.230 nan 0.000 0.416 330 T N 2.023 116.236 114.554 -0.568 0.000 2.744 330 T HA 0.368 4.717 4.350 -0.002 0.000 0.291 330 T C -0.246 174.295 174.700 -0.265 0.000 0.957 330 T CA -0.232 61.469 62.100 -0.666 0.000 1.002 330 T CB 0.464 68.579 68.868 -1.256 0.000 0.919 330 T HN 0.538 nan 8.240 nan 0.000 0.468 331 c N 2.892 121.474 118.600 -0.031 0.000 2.456 331 c HA 0.545 5.114 4.570 -0.002 0.000 0.325 331 c C 1.957 176.119 174.090 0.120 0.000 1.217 331 c CA -0.806 55.623 56.329 0.166 0.000 1.687 331 c CB 1.184 43.899 42.510 0.342 0.000 2.270 331 c HN 1.018 nan 8.230 nan 0.000 0.499 332 T N -2.281 112.362 114.554 0.149 0.000 3.044 332 T HA 0.090 4.439 4.350 -0.002 0.000 0.250 332 T C 0.453 175.154 174.700 0.002 0.000 1.081 332 T CA 0.432 62.589 62.100 0.095 0.000 1.040 332 T CB -0.123 68.823 68.868 0.131 0.000 0.962 332 T HN 0.640 nan 8.240 nan 0.000 0.506 333 T N 2.641 117.168 114.554 -0.046 0.000 2.892 333 T HA 0.346 4.695 4.350 -0.002 0.000 0.311 333 T C -0.459 173.978 174.700 -0.439 0.000 1.033 333 T CA -0.734 61.184 62.100 -0.303 0.000 0.991 333 T CB 1.383 69.857 68.868 -0.658 0.000 0.981 333 T HN 0.173 nan 8.240 nan 0.000 0.457 334 K N 3.525 123.506 120.400 -0.697 0.000 2.480 334 K HA 0.137 4.455 4.320 -0.002 0.000 0.241 334 K C 1.123 176.785 176.600 -1.563 0.000 1.261 334 K CA -0.280 55.041 56.287 -1.611 0.000 1.193 334 K CB -0.430 31.273 32.500 -1.329 0.000 1.598 334 K HN 0.688 nan 8.250 nan 0.000 0.278 335 F N -0.546 118.839 119.950 -0.943 0.000 2.236 335 F HA -0.217 4.309 4.527 -0.002 0.000 0.302 335 F C 1.556 177.137 175.800 -0.364 0.000 1.073 335 F CA 0.464 58.147 58.000 -0.528 0.000 1.336 335 F CB -0.851 38.019 39.000 -0.217 0.000 1.040 335 F HN 0.418 nan 8.300 nan 0.000 0.507 336 W N 1.417 122.246 121.300 -0.785 0.000 2.392 336 W HA 0.038 4.697 4.660 -0.003 0.000 0.279 336 W C 1.555 177.867 176.519 -0.344 0.000 1.225 336 W CA 0.988 58.029 57.345 -0.505 0.000 1.233 336 W CB -1.294 27.761 29.460 -0.675 0.000 1.122 336 W HN 0.110 nan 8.180 nan 0.000 0.561 337 E N 0.884 120.654 120.200 -0.716 0.000 2.268 337 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 337 E C 1.290 177.733 176.600 -0.261 0.000 0.995 337 E CA 1.287 57.370 56.400 -0.530 0.000 0.836 337 E CB -0.352 29.037 29.700 -0.518 0.000 0.763 337 E HN 0.327 nan 8.360 nan 0.000 0.491 338 D N 1.047 121.344 120.400 -0.171 0.000 2.310 338 D HA -0.100 4.539 4.640 -0.002 0.000 0.212 338 D C 0.856 177.177 176.300 0.035 0.000 0.965 338 D CA 0.837 54.812 54.000 -0.041 0.000 0.879 338 D CB -0.047 40.760 40.800 0.013 0.000 0.921 338 D HN 0.109 nan 8.370 nan 0.000 0.510 339 D N -0.702 119.734 120.400 0.060 0.000 2.339 339 D HA 0.153 4.791 4.640 -0.002 0.000 0.217 339 D C 1.407 177.669 176.300 -0.063 0.000 1.050 339 D CA 0.297 54.361 54.000 0.106 0.000 0.856 339 D CB 0.589 41.575 40.800 0.310 0.000 0.922 339 D HN 0.203 nan 8.370 nan 0.000 0.518 340 G N 1.267 110.002 108.800 -0.108 0.000 2.136 340 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.242 340 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.242 340 G C 0.273 175.029 174.900 -0.240 0.000 0.989 340 G CA -0.259 44.773 45.100 -0.114 0.000 0.682 340 G HN 0.359 nan 8.290 nan 0.000 0.522 341 I N 1.567 121.897 120.570 -0.399 0.000 2.342 341 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 341 I C 0.093 175.825 176.117 -0.641 0.000 1.010 341 I CA -0.596 60.439 61.300 -0.443 0.000 1.308 341 I CB 0.849 38.546 38.000 -0.505 0.000 1.400 341 I HN 0.085 nan 8.210 nan 0.000 0.488 342 H N 5.408 124.438 119.070 -0.067 0.000 2.974 342 H HA 0.396 4.951 4.556 -0.002 0.000 0.285 342 H C 0.298 175.591 175.328 -0.058 0.000 1.227 342 H CA -0.194 55.842 56.048 -0.019 0.000 1.569 342 H CB 1.358 31.099 29.762 -0.035 0.000 1.648 342 H HN 0.903 nan 8.280 nan 0.000 0.521 343 G N 1.163 109.964 108.800 0.001 0.000 2.796 343 G HA2 0.224 4.183 3.960 -0.002 0.000 0.571 343 G HA3 0.224 4.183 3.960 -0.002 0.000 0.571 343 G C 0.218 175.083 174.900 -0.059 0.000 1.370 343 G CA -0.176 44.877 45.100 -0.079 0.000 0.856 343 G HN 1.338 nan 8.290 nan 0.000 0.538 344 G N -0.801 107.932 108.800 -0.113 0.000 2.660 344 G HA2 0.496 4.455 3.960 -0.002 0.000 0.215 344 G HA3 0.496 4.455 3.960 -0.002 0.000 0.215 344 G C -0.194 174.694 174.900 -0.019 0.000 1.345 344 G CA 0.983 46.046 45.100 -0.062 0.000 0.877 344 G HN 2.606 nan 8.290 nan 0.000 0.549 345 K N -1.772 118.579 120.400 -0.082 0.000 2.556 345 K HA 0.773 5.092 4.320 -0.002 0.000 0.274 345 K C -0.833 175.721 176.600 -0.076 0.000 0.966 345 K CA -0.665 55.490 56.287 -0.220 0.000 0.865 345 K CB 1.656 33.688 32.500 -0.780 0.000 1.444 345 K HN 0.752 nan 8.250 nan 0.000 0.433 346 S N 0.499 116.183 115.700 -0.026 0.000 2.549 346 S HA 0.521 4.990 4.470 -0.002 0.000 0.297 346 S C -0.951 173.562 174.600 -0.144 0.000 1.115 346 S CA -0.556 57.632 58.200 -0.019 0.000 1.059 346 S CB 1.707 65.019 63.200 0.187 0.000 1.046 346 S HN 0.552 nan 8.310 nan 0.000 0.506 347 T N 1.920 116.341 114.554 -0.221 0.000 2.841 347 T HA 0.707 5.055 4.350 -0.002 0.000 0.283 347 T C -0.315 174.307 174.700 -0.130 0.000 1.000 347 T CA -0.498 61.433 62.100 -0.281 0.000 0.977 347 T CB 1.755 70.524 68.868 -0.166 0.000 0.979 347 T HN 0.566 nan 8.240 nan 0.000 0.446 348 T N 0.429 114.831 114.554 -0.253 0.000 2.821 348 T HA 0.407 4.756 4.350 -0.002 0.000 0.306 348 T C -0.652 173.968 174.700 -0.134 0.000 1.313 348 T CA -0.713 61.354 62.100 -0.055 0.000 1.012 348 T CB 1.428 70.325 68.868 0.049 0.000 1.298 348 T HN 0.592 nan 8.240 nan 0.000 0.502 349 D N 1.440 121.820 120.400 -0.034 0.000 2.349 349 D HA 0.229 4.868 4.640 -0.002 0.000 0.214 349 D C 0.790 177.046 176.300 -0.074 0.000 1.063 349 D CA -0.110 53.851 54.000 -0.064 0.000 0.847 349 D CB -0.230 40.549 40.800 -0.034 0.000 0.933 349 D HN 0.371 nan 8.370 nan 0.000 0.513 350 L N 0.231 121.433 121.223 -0.035 0.000 2.472 350 L HA 0.201 4.540 4.340 -0.002 0.000 0.260 350 L C -1.094 175.686 176.870 -0.150 0.000 1.209 350 L CA -1.748 53.055 54.840 -0.062 0.000 0.817 350 L CB 0.512 42.574 42.059 0.004 0.000 1.106 350 L HN -0.243 nan 8.230 nan 0.000 0.479 351 P HA -0.163 nan 4.420 nan 0.000 0.217 351 P C 1.382 178.713 177.300 0.051 0.000 1.148 351 P CA 1.181 64.070 63.100 -0.351 0.000 0.834 351 P CB 0.210 31.517 31.700 -0.654 0.000 0.783 352 S N -1.479 114.287 115.700 0.110 0.000 2.419 352 S HA -0.150 4.319 4.470 -0.002 0.000 0.233 352 S C 1.235 175.851 174.600 0.027 0.000 1.016 352 S CA 0.840 59.113 58.200 0.122 0.000 0.974 352 S CB -0.428 62.784 63.200 0.019 0.000 0.786 352 S HN 0.030 nan 8.310 nan 0.000 0.492 353 R N -0.979 119.457 120.500 -0.108 0.000 1.408 353 R HA -0.228 4.111 4.340 -0.002 0.000 0.053 353 R C -0.517 175.331 176.300 -0.753 0.000 0.951 353 R CA 2.108 57.988 56.100 -0.367 0.000 1.922 353 R CB -1.464 28.739 30.300 -0.161 0.000 0.338 353 R HN 0.498 nan 8.270 nan 0.000 0.706 354 F N 0.409 120.337 119.950 -0.036 0.000 2.557 354 F HA 0.518 5.043 4.527 -0.002 0.000 0.316 354 F C 0.158 175.885 175.800 -0.121 0.000 1.141 354 F CA -0.918 57.021 58.000 -0.101 0.000 0.922 354 F CB 1.610 40.578 39.000 -0.053 0.000 1.194 354 F HN -0.155 nan 8.300 nan 0.000 0.443 355 I N 3.992 124.473 120.570 -0.149 0.000 2.339 355 I HA 0.257 4.425 4.170 -0.002 0.000 0.290 355 I C -0.849 174.883 176.117 -0.641 0.000 0.994 355 I CA -1.041 60.062 61.300 -0.327 0.000 1.191 355 I CB 0.854 38.645 38.000 -0.348 0.000 1.343 355 I HN 0.504 nan 8.210 nan 0.000 0.458 356 Y N 5.968 125.969 120.300 -0.497 0.000 2.330 356 Y HA 0.424 4.973 4.550 -0.002 0.000 0.336 356 Y C -0.289 175.152 175.900 -0.765 0.000 1.036 356 Y CA -0.341 57.483 58.100 -0.461 0.000 1.125 356 Y CB 1.305 39.683 38.460 -0.136 0.000 1.194 356 Y HN 0.342 nan 8.280 nan 0.000 0.469 357 Y N 4.128 124.258 120.300 -0.283 0.000 2.361 357 Y HA 0.381 4.929 4.550 -0.002 0.000 0.332 357 Y C -2.063 173.603 175.900 -0.390 0.000 1.101 357 Y CA -3.011 54.757 58.100 -0.552 0.000 1.137 357 Y CB 0.681 38.758 38.460 -0.638 0.000 1.207 357 Y HN 0.426 nan 8.280 nan 0.000 0.463 358 P HA -0.045 nan 4.420 nan 0.000 0.266 358 P C -0.407 176.730 177.300 -0.272 0.000 1.195 358 P CA 0.172 63.073 63.100 -0.332 0.000 0.768 358 P CB 0.976 32.425 31.700 -0.418 0.000 0.838 359 N N 0.771 119.291 118.700 -0.300 0.000 2.236 359 N HA 0.020 4.759 4.740 -0.002 0.000 0.196 359 N C 0.510 175.996 175.510 -0.040 0.000 1.114 359 N CA 0.194 53.167 53.050 -0.128 0.000 0.859 359 N CB 0.157 38.596 38.487 -0.079 0.000 0.982 359 N HN 0.673 nan 8.380 nan 0.000 0.493 360 H N -1.479 117.541 119.070 -0.083 0.000 2.894 360 H HA 0.448 5.003 4.556 -0.002 0.000 0.368 360 H C -0.906 174.258 175.328 -0.272 0.000 1.181 360 H CA -0.711 55.250 56.048 -0.145 0.000 1.146 360 H CB 0.969 30.639 29.762 -0.153 0.000 1.839 360 H HN -0.228 nan 8.280 nan 0.000 0.557 361 N N 0.428 119.052 118.700 -0.127 0.000 2.432 361 N HA 0.363 5.102 4.740 -0.002 0.000 0.292 361 N C -1.130 174.260 175.510 -0.199 0.000 1.193 361 N CA -0.411 52.544 53.050 -0.158 0.000 0.878 361 N CB 2.043 40.522 38.487 -0.014 0.000 1.252 361 N HN 0.407 nan 8.380 nan 0.000 0.520 362 F N -0.022 120.022 119.950 0.157 0.000 2.507 362 F HA 0.217 4.743 4.527 -0.001 0.000 0.325 362 F C 1.813 177.689 175.800 0.127 0.000 1.116 362 F CA -0.752 57.349 58.000 0.168 0.000 0.930 362 F CB 1.832 40.949 39.000 0.195 0.000 1.146 362 F HN 0.375 nan 8.300 nan 0.000 0.447 363 T N 0.868 115.617 114.554 0.325 0.000 2.653 363 T HA -0.318 4.031 4.350 -0.002 0.000 0.267 363 T C 1.529 176.331 174.700 0.170 0.000 1.037 363 T CA 2.391 64.611 62.100 0.201 0.000 1.159 363 T CB -0.411 68.559 68.868 0.170 0.000 0.859 363 T HN 0.656 nan 8.240 nan 0.000 0.449 364 N N 1.058 119.874 118.700 0.193 0.000 2.571 364 N HA 0.193 4.932 4.740 -0.002 0.000 0.189 364 N C 1.218 176.812 175.510 0.139 0.000 1.154 364 N CA 0.909 54.050 53.050 0.152 0.000 0.907 364 N CB -0.686 37.896 38.487 0.158 0.000 0.977 364 N HN 0.562 nan 8.380 nan 0.000 0.449 365 G N -1.451 107.441 108.800 0.153 0.000 2.159 365 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.256 365 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.256 365 G C -0.146 174.824 174.900 0.117 0.000 0.977 365 G CA 0.259 45.419 45.100 0.101 0.000 0.652 365 G HN 0.330 nan 8.290 nan 0.000 0.531 366 V N 0.548 120.587 119.914 0.210 0.000 2.715 366 V HA 0.604 4.723 4.120 -0.002 0.000 0.299 366 V C 1.087 177.360 176.094 0.298 0.000 1.054 366 V CA 0.786 63.210 62.300 0.207 0.000 1.077 366 V CB 1.551 33.482 31.823 0.179 0.000 0.972 366 V HN 0.967 nan 8.190 nan 0.000 0.484 367 G N 2.961 111.898 108.800 0.229 0.000 2.617 367 G HA2 0.600 4.558 3.960 -0.002 0.000 0.306 367 G HA3 0.600 4.558 3.960 -0.002 0.000 0.306 367 G C -1.506 173.536 174.900 0.237 0.000 1.360 367 G CA -0.420 44.879 45.100 0.333 0.000 0.983 367 G HN 0.545 nan 8.290 nan 0.000 0.496 368 V N 3.513 123.490 119.914 0.106 0.000 2.384 368 V HA 0.482 4.601 4.120 -0.002 0.000 0.287 368 V C 0.383 176.368 176.094 -0.181 0.000 1.020 368 V CA -0.646 61.630 62.300 -0.040 0.000 0.850 368 V CB 0.909 32.766 31.823 0.057 0.000 0.987 368 V HN 0.740 nan 8.190 nan 0.000 0.436 369 I N 3.181 123.563 120.570 -0.312 0.000 2.577 369 I HA 0.750 4.919 4.170 -0.002 0.000 0.305 369 I C -0.734 175.163 176.117 -0.367 0.000 0.986 369 I CA -0.769 60.225 61.300 -0.510 0.000 1.189 369 I CB 1.880 39.440 38.000 -0.734 0.000 1.355 369 I HN 0.380 nan 8.210 nan 0.000 0.476 370 I N 3.364 123.690 120.570 -0.407 0.000 2.533 370 I HA 0.599 4.767 4.170 -0.002 0.000 0.290 370 I C -0.211 175.728 176.117 -0.297 0.000 1.056 370 I CA -0.801 60.228 61.300 -0.451 0.000 1.057 370 I CB 2.058 39.765 38.000 -0.488 0.000 1.240 370 I HN 0.766 nan 8.210 nan 0.000 0.423 371 A N 5.540 128.166 122.820 -0.322 0.000 2.260 371 A HA 0.652 4.971 4.320 -0.002 0.000 0.314 371 A C -1.482 176.064 177.584 -0.064 0.000 1.257 371 A CA -0.263 51.674 52.037 -0.165 0.000 0.871 371 A CB 0.503 19.360 19.000 -0.239 0.000 1.166 371 A HN 0.596 nan 8.150 nan 0.000 0.522 372 Y N 1.950 122.240 120.300 -0.017 0.000 2.346 372 Y HA 0.618 5.167 4.550 -0.002 0.000 0.332 372 Y C 0.008 176.008 175.900 0.166 0.000 0.985 372 Y CA -1.107 57.005 58.100 0.020 0.000 1.112 372 Y CB 1.473 39.939 38.460 0.010 0.000 1.170 372 Y HN 0.842 nan 8.280 nan 0.000 0.447 373 G N 5.900 114.781 108.800 0.134 0.000 2.574 373 G HA2 0.676 4.635 3.960 -0.002 0.000 0.299 373 G HA3 0.676 4.635 3.960 -0.002 0.000 0.299 373 G C -1.494 173.385 174.900 -0.034 0.000 1.298 373 G CA -1.003 44.114 45.100 0.029 0.000 0.952 373 G HN 0.856 nan 8.290 nan 0.000 0.477 374 I N -1.465 119.061 120.570 -0.073 0.000 3.002 374 I HA 0.902 5.070 4.170 -0.002 0.000 0.310 374 I C 0.912 177.059 176.117 0.051 0.000 1.087 374 I CA -0.412 60.872 61.300 -0.027 0.000 1.017 374 I CB 1.894 39.796 38.000 -0.163 0.000 1.226 374 I HN 1.336 nan 8.210 nan 0.000 0.443 375 G N 2.756 111.611 108.800 0.093 0.000 2.582 375 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.288 375 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.288 375 G C 0.347 175.359 174.900 0.187 0.000 1.247 375 G CA 0.865 46.054 45.100 0.148 0.000 0.972 375 G HN 0.838 nan 8.290 nan 0.000 0.557 376 D N 0.727 121.253 120.400 0.210 0.000 2.221 376 D HA -0.019 4.620 4.640 -0.002 0.000 0.204 376 D C 2.035 178.449 176.300 0.190 0.000 0.982 376 D CA 1.405 55.530 54.000 0.208 0.000 0.857 376 D CB -0.272 40.659 40.800 0.219 0.000 0.934 376 D HN 0.415 nan 8.370 nan 0.000 0.475 377 D N 0.081 120.576 120.400 0.158 0.000 2.144 377 D HA -0.076 4.563 4.640 -0.002 0.000 0.200 377 D C 1.983 178.453 176.300 0.282 0.000 0.978 377 D CA 1.076 55.169 54.000 0.155 0.000 0.833 377 D CB -0.114 40.759 40.800 0.121 0.000 0.961 377 D HN 0.165 nan 8.370 nan 0.000 0.470 378 A N 1.107 124.092 122.820 0.276 0.000 1.897 378 A HA -0.129 4.189 4.320 -0.002 0.000 0.215 378 A C 1.920 179.718 177.584 0.358 0.000 1.181 378 A CA 0.919 53.169 52.037 0.355 0.000 0.620 378 A CB -0.353 18.803 19.000 0.260 0.000 0.821 378 A HN 0.088 nan 8.150 nan 0.000 0.443 379 N N -0.706 118.150 118.700 0.259 0.000 2.348 379 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 379 N C 1.282 176.891 175.510 0.165 0.000 1.019 379 N CA 1.171 54.341 53.050 0.199 0.000 0.880 379 N CB -0.614 37.975 38.487 0.171 0.000 0.965 379 N HN 0.553 nan 8.380 nan 0.000 0.437 380 F N 0.832 120.790 119.950 0.012 0.000 2.120 380 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 380 F C 1.524 177.195 175.800 -0.216 0.000 1.095 380 F CA 1.449 59.346 58.000 -0.170 0.000 1.249 380 F CB -0.339 38.435 39.000 -0.378 0.000 0.995 380 F HN -0.088 nan 8.300 nan 0.000 0.480 381 F N -0.148 119.874 119.950 0.120 0.000 2.710 381 F HA 0.020 4.545 4.527 -0.002 0.000 0.298 381 F C 2.374 178.161 175.800 -0.022 0.000 1.137 381 F CA 0.616 58.628 58.000 0.019 0.000 1.444 381 F CB -0.909 38.145 39.000 0.089 0.000 1.111 381 F HN 0.024 nan 8.300 nan 0.000 0.580 382 Q N 1.051 120.944 119.800 0.156 0.000 2.096 382 Q HA -0.269 4.069 4.340 -0.002 0.000 0.208 382 Q C 2.174 178.202 176.000 0.047 0.000 0.993 382 Q CA 2.189 58.051 55.803 0.098 0.000 0.862 382 Q CB -0.210 28.577 28.738 0.081 0.000 0.915 382 Q HN 0.410 nan 8.270 nan 0.000 0.416 383 A N -0.440 122.377 122.820 -0.006 0.000 2.251 383 A HA 0.213 4.532 4.320 -0.002 0.000 0.209 383 A C 0.438 178.013 177.584 -0.015 0.000 1.187 383 A CA -0.152 51.874 52.037 -0.018 0.000 0.823 383 A CB 0.080 19.051 19.000 -0.049 0.000 0.846 383 A HN 0.285 nan 8.150 nan 0.000 0.486 384 L N 1.475 122.696 121.223 -0.003 0.000 2.350 384 L HA 0.311 4.650 4.340 -0.002 0.000 0.275 384 L C -0.014 176.896 176.870 0.067 0.000 1.099 384 L CA -1.018 53.834 54.840 0.019 0.000 0.808 384 L CB 0.865 42.937 42.059 0.021 0.000 1.149 384 L HN 0.379 nan 8.230 nan 0.000 0.442 385 D N 0.706 121.151 120.400 0.074 0.000 2.384 385 D HA -0.054 4.585 4.640 -0.002 0.000 0.244 385 D C 0.933 177.325 176.300 0.152 0.000 1.251 385 D CA -0.271 53.797 54.000 0.115 0.000 0.961 385 D CB 0.544 41.411 40.800 0.110 0.000 1.116 385 D HN 0.404 nan 8.370 nan 0.000 0.484 386 F N 0.550 120.525 119.950 0.042 0.000 2.043 386 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 386 F C 2.136 177.977 175.800 0.068 0.000 1.118 386 F CA 1.968 59.994 58.000 0.044 0.000 1.202 386 F CB -0.052 38.972 39.000 0.039 0.000 0.965 386 F HN 0.151 nan 8.300 nan 0.000 0.482 387 K N 0.076 120.654 120.400 0.297 0.000 2.063 387 K HA -0.178 4.140 4.320 -0.002 0.000 0.208 387 K C 1.751 178.425 176.600 0.124 0.000 1.048 387 K CA 1.727 58.142 56.287 0.213 0.000 0.928 387 K CB -0.902 31.720 32.500 0.203 0.000 0.713 387 K HN 0.355 nan 8.250 nan 0.000 0.442 388 D N 0.539 121.004 120.400 0.109 0.000 2.144 388 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 388 D C 2.066 178.440 176.300 0.124 0.000 0.978 388 D CA 0.712 54.774 54.000 0.103 0.000 0.833 388 D CB -0.348 40.500 40.800 0.080 0.000 0.961 388 D HN 0.122 nan 8.370 nan 0.000 0.470 389 C N 1.022 120.377 119.300 0.093 0.000 2.453 389 C HA -0.009 4.450 4.460 -0.002 0.000 0.277 389 C C 2.917 177.902 174.990 -0.008 0.000 1.262 389 C CA 0.767 59.865 59.018 0.132 0.000 1.718 389 C CB -0.948 26.760 27.740 -0.054 0.000 2.031 389 C HN 0.364 nan 8.230 nan 0.000 0.480 390 A N 0.448 123.184 122.820 -0.140 0.000 1.902 390 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 390 A C 1.816 179.417 177.584 0.029 0.000 1.181 390 A CA 2.346 54.269 52.037 -0.189 0.000 0.623 390 A CB -0.788 18.127 19.000 -0.142 0.000 0.818 390 A HN 0.593 nan 8.150 nan 0.000 0.443 391 D N -0.176 120.335 120.400 0.185 0.000 2.123 391 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 391 D C 1.684 178.108 176.300 0.207 0.000 0.992 391 D CA 1.486 55.644 54.000 0.263 0.000 0.833 391 D CB -0.224 40.680 40.800 0.174 0.000 0.954 391 D HN 0.507 nan 8.370 nan 0.000 0.455 392 I N -0.471 120.208 120.570 0.181 0.000 2.179 392 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 392 I C 2.357 178.554 176.117 0.132 0.000 1.088 392 I CA 0.592 62.010 61.300 0.197 0.000 1.357 392 I CB -0.168 38.048 38.000 0.360 0.000 1.051 392 I HN -0.006 nan 8.210 nan 0.000 0.409 393 V N 0.377 120.318 119.914 0.045 0.000 2.407 393 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 393 V C 2.220 178.271 176.094 -0.072 0.000 1.055 393 V CA 1.913 64.162 62.300 -0.084 0.000 1.049 393 V CB -0.704 30.953 31.823 -0.278 0.000 0.662 393 V HN 0.280 nan 8.190 nan 0.000 0.455 394 F N 0.496 120.448 119.950 0.002 0.000 2.134 394 F HA -0.168 4.358 4.527 -0.003 0.000 0.299 394 F C 2.514 178.293 175.800 -0.034 0.000 1.097 394 F CA 1.563 59.554 58.000 -0.016 0.000 1.264 394 F CB -0.351 38.637 39.000 -0.020 0.000 1.001 394 F HN 0.204 nan 8.300 nan 0.000 0.479 395 N N 0.473 119.275 118.700 0.170 0.000 2.084 395 N HA -0.171 4.567 4.740 -0.002 0.000 0.190 395 N C 1.358 176.863 175.510 -0.009 0.000 1.030 395 N CA 1.640 54.727 53.050 0.062 0.000 0.849 395 N CB -0.673 37.848 38.487 0.056 0.000 1.012 395 N HN 0.226 nan 8.380 nan 0.000 0.423 396 D N 0.794 121.190 120.400 -0.008 0.000 2.117 396 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 396 D C 2.186 178.428 176.300 -0.097 0.000 0.987 396 D CA 0.501 54.454 54.000 -0.078 0.000 0.829 396 D CB -0.403 40.374 40.800 -0.038 0.000 0.961 396 D HN 0.227 nan 8.370 nan 0.000 0.460 397 L N 0.443 121.673 121.223 0.012 0.000 2.083 397 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 397 L C 2.532 179.437 176.870 0.058 0.000 1.083 397 L CA 0.853 55.770 54.840 0.128 0.000 0.752 397 L CB -0.400 41.786 42.059 0.211 0.000 0.899 397 L HN 0.006 nan 8.230 nan 0.000 0.433 398 S N 0.083 115.770 115.700 -0.021 0.000 2.370 398 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 398 S C 1.950 176.448 174.600 -0.170 0.000 1.033 398 S CA 1.252 59.403 58.200 -0.081 0.000 1.011 398 S CB -0.107 63.049 63.200 -0.074 0.000 0.852 398 S HN 0.312 nan 8.310 nan 0.000 0.457 399 L N 0.539 121.588 121.223 -0.290 0.000 2.095 399 L HA 0.056 4.395 4.340 -0.002 0.000 0.204 399 L C 2.371 178.805 176.870 -0.726 0.000 1.080 399 L CA 0.962 55.476 54.840 -0.543 0.000 0.759 399 L CB -0.468 41.102 42.059 -0.815 0.000 0.914 399 L HN 0.324 nan 8.230 nan 0.000 0.439 400 I N -0.771 119.415 120.570 -0.641 0.000 2.226 400 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 400 I C 2.060 177.720 176.117 -0.763 0.000 1.100 400 I CA 1.279 62.225 61.300 -0.590 0.000 1.374 400 I CB -0.321 37.497 38.000 -0.303 0.000 1.057 400 I HN 0.353 nan 8.210 nan 0.000 0.413 401 H N 0.296 119.183 119.070 -0.306 0.000 2.586 401 H HA 0.162 4.717 4.556 -0.002 0.000 0.273 401 H C 0.216 175.411 175.328 -0.222 0.000 0.997 401 H CA 0.003 55.923 56.048 -0.214 0.000 1.177 401 H CB 0.384 30.261 29.762 0.193 0.000 1.471 401 H HN 0.346 nan 8.280 nan 0.000 0.538 402 Q N 0.914 120.592 119.800 -0.204 0.000 2.443 402 Q HA -0.171 4.168 4.340 -0.002 0.000 0.337 402 Q C -1.156 174.807 176.000 -0.063 0.000 1.401 402 Q CA 0.201 55.913 55.803 -0.152 0.000 0.943 402 Q CB -1.101 27.531 28.738 -0.178 0.000 1.177 402 Q HN 0.418 nan 8.270 nan 0.000 0.394 403 L N 0.177 121.363 121.223 -0.061 0.000 2.388 403 L HA 0.621 4.960 4.340 -0.002 0.000 0.264 403 L C -2.238 174.568 176.870 -0.106 0.000 0.998 403 L CA -2.424 52.378 54.840 -0.064 0.000 0.817 403 L CB 1.969 43.977 42.059 -0.084 0.000 1.338 403 L HN -0.012 nan 8.230 nan 0.000 0.414 404 P HA 0.021 nan 4.420 nan 0.000 0.265 404 P C 0.147 177.340 177.300 -0.179 0.000 1.193 404 P CA -0.062 62.960 63.100 -0.131 0.000 0.765 404 P CB 0.736 32.359 31.700 -0.128 0.000 0.823 405 K N 3.951 124.259 120.400 -0.153 0.000 2.074 405 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 405 K C 1.390 177.826 176.600 -0.273 0.000 1.048 405 K CA 1.719 57.905 56.287 -0.168 0.000 0.926 405 K CB -0.064 32.362 32.500 -0.122 0.000 0.713 405 K HN 0.273 nan 8.250 nan 0.000 0.444 406 K N 0.320 120.566 120.400 -0.256 0.000 2.103 406 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 406 K C 1.729 178.094 176.600 -0.391 0.000 1.048 406 K CA 1.798 57.910 56.287 -0.293 0.000 0.930 406 K CB -0.112 32.260 32.500 -0.213 0.000 0.716 406 K HN 0.241 nan 8.250 nan 0.000 0.444 407 D N 0.876 121.007 120.400 -0.447 0.000 2.097 407 D HA -0.116 4.523 4.640 -0.002 0.000 0.195 407 D C 1.836 177.467 176.300 -1.114 0.000 0.989 407 D CA 1.029 54.553 54.000 -0.793 0.000 0.827 407 D CB -0.178 40.239 40.800 -0.638 0.000 0.966 407 D HN 0.164 nan 8.370 nan 0.000 0.456 408 I N 0.549 120.737 120.570 -0.636 0.000 2.286 408 I HA -0.246 3.922 4.170 -0.002 0.000 0.248 408 I C 2.119 178.154 176.117 -0.136 0.000 1.115 408 I CA 0.996 62.103 61.300 -0.322 0.000 1.392 408 I CB -0.309 37.603 38.000 -0.147 0.000 1.065 408 I HN -0.010 nan 8.210 nan 0.000 0.418 409 Q N -0.290 119.257 119.800 -0.422 0.000 2.437 409 Q HA -0.142 4.196 4.340 -0.002 0.000 0.210 409 Q C 2.260 178.131 176.000 -0.215 0.000 0.972 409 Q CA 1.255 56.723 55.803 -0.558 0.000 0.903 409 Q CB 0.019 28.306 28.738 -0.751 0.000 0.967 409 Q HN 0.392 nan 8.270 nan 0.000 0.486 410 S N -0.804 114.745 115.700 -0.251 0.000 2.460 410 S HA 0.009 4.478 4.470 -0.002 0.000 0.226 410 S C 1.335 175.993 174.600 0.097 0.000 1.057 410 S CA 0.063 58.186 58.200 -0.128 0.000 0.948 410 S CB 0.086 63.137 63.200 -0.249 0.000 0.822 410 S HN 0.270 nan 8.310 nan 0.000 0.512 411 F N 2.166 122.166 119.950 0.084 0.000 2.234 411 F HA 0.222 4.748 4.527 -0.002 0.000 0.299 411 F C 1.353 177.289 175.800 0.227 0.000 1.087 411 F CA -0.762 57.326 58.000 0.147 0.000 1.340 411 F CB -1.064 38.047 39.000 0.186 0.000 1.031 411 F HN 0.242 nan 8.300 nan 0.000 0.500 412 c N -1.897 116.979 118.600 0.461 0.000 3.044 412 c HA 0.722 5.290 4.570 -0.002 0.000 0.315 412 c C -0.815 173.572 174.090 0.495 0.000 1.320 412 c CA -1.244 55.341 56.329 0.427 0.000 1.582 412 c CB 1.369 44.143 42.510 0.440 0.000 2.039 412 c HN 0.364 nan 8.230 nan 0.000 0.466 413 Y N -1.694 118.777 120.300 0.285 0.000 2.544 413 Y HA 0.676 5.225 4.550 -0.002 0.000 0.342 413 Y C -3.320 172.705 175.900 0.209 0.000 1.062 413 Y CA -2.897 55.388 58.100 0.308 0.000 1.023 413 Y CB 0.579 39.170 38.460 0.219 0.000 1.308 413 Y HN 0.411 nan 8.280 nan 0.000 0.457 414 P HA 0.133 nan 4.420 nan 0.000 0.269 414 P C 0.321 177.779 177.300 0.264 0.000 1.252 414 P CA 0.271 63.401 63.100 0.050 0.000 0.780 414 P CB 1.191 32.905 31.700 0.023 0.000 0.829 415 S N 2.278 117.952 115.700 -0.044 0.000 2.441 415 S HA 0.174 4.643 4.470 -0.002 0.000 0.224 415 S C 0.583 175.296 174.600 0.188 0.000 1.043 415 S CA 0.291 58.555 58.200 0.107 0.000 0.948 415 S CB -0.046 63.048 63.200 -0.176 0.000 0.810 415 S HN 0.220 nan 8.310 nan 0.000 0.504 416 V N 1.144 121.135 119.914 0.128 0.000 3.048 416 V HA 0.542 4.660 4.120 -0.002 0.000 0.303 416 V C -1.326 174.883 176.094 0.192 0.000 1.214 416 V CA -0.837 61.485 62.300 0.037 0.000 0.984 416 V CB 1.971 33.522 31.823 -0.454 0.000 1.054 416 V HN 0.373 nan 8.190 nan 0.000 0.430 417 I N 2.817 123.501 120.570 0.189 0.000 2.512 417 I HA 0.493 4.662 4.170 -0.002 0.000 0.287 417 I C -1.090 175.039 176.117 0.020 0.000 1.069 417 I CA -0.545 60.790 61.300 0.060 0.000 1.056 417 I CB 2.215 40.152 38.000 -0.105 0.000 1.229 417 I HN 0.642 nan 8.210 nan 0.000 0.429 418 Q N 6.562 126.357 119.800 -0.009 0.000 2.381 418 Q HA 0.357 4.696 4.340 -0.002 0.000 0.263 418 Q C -1.351 174.500 176.000 -0.248 0.000 1.030 418 Q CA -0.437 55.235 55.803 -0.218 0.000 0.772 418 Q CB 1.190 29.757 28.738 -0.285 0.000 1.232 418 Q HN 0.389 nan 8.270 nan 0.000 0.476 419 K N 3.775 124.041 120.400 -0.222 0.000 2.300 419 K HA 0.141 4.460 4.320 -0.002 0.000 0.264 419 K C -0.141 176.396 176.600 -0.104 0.000 1.083 419 K CA -0.229 56.011 56.287 -0.078 0.000 0.958 419 K CB 0.478 32.975 32.500 -0.005 0.000 1.318 419 K HN 0.707 nan 8.250 nan 0.000 0.448 420 W N 0.990 122.332 121.300 0.071 0.000 2.364 420 W HA -0.184 4.475 4.660 -0.001 0.000 0.281 420 W C 1.885 178.427 176.519 0.037 0.000 1.219 420 W CA 0.824 58.204 57.345 0.058 0.000 1.220 420 W CB 0.064 29.564 29.460 0.068 0.000 1.127 420 W HN 0.463 nan 8.180 nan 0.000 0.556 421 S N 0.239 116.080 115.700 0.235 0.000 2.469 421 S HA -0.073 4.396 4.470 -0.002 0.000 0.238 421 S C 1.469 176.112 174.600 0.071 0.000 0.998 421 S CA 0.753 59.034 58.200 0.136 0.000 0.957 421 S CB -0.283 62.989 63.200 0.120 0.000 0.764 421 S HN 0.224 nan 8.310 nan 0.000 0.514 422 L N 0.862 122.114 121.223 0.049 0.000 2.667 422 L HA 0.255 4.594 4.340 -0.002 0.000 0.232 422 L C 0.223 177.075 176.870 -0.030 0.000 1.138 422 L CA -0.143 54.697 54.840 -0.000 0.000 0.921 422 L CB -0.234 41.818 42.059 -0.012 0.000 1.180 422 L HN 0.123 nan 8.230 nan 0.000 0.487 423 D N 1.306 121.711 120.400 0.008 0.000 2.371 423 D HA -0.021 4.618 4.640 -0.002 0.000 0.256 423 D C 1.483 177.762 176.300 -0.036 0.000 1.193 423 D CA -0.065 53.937 54.000 0.003 0.000 0.881 423 D CB 0.985 41.896 40.800 0.184 0.000 1.143 423 D HN 0.180 nan 8.370 nan 0.000 0.473 424 K N 2.356 122.654 120.400 -0.170 0.000 2.286 424 K HA -0.251 4.068 4.320 -0.002 0.000 0.203 424 K C 0.722 177.098 176.600 -0.374 0.000 1.045 424 K CA 1.432 57.520 56.287 -0.331 0.000 0.935 424 K CB -0.204 31.969 32.500 -0.545 0.000 0.737 424 K HN 0.576 nan 8.250 nan 0.000 0.460 425 Y N 0.093 120.425 120.300 0.052 0.000 2.500 425 Y HA 0.272 4.820 4.550 -0.002 0.000 0.284 425 Y C 2.698 178.625 175.900 0.045 0.000 1.118 425 Y CA 0.057 58.189 58.100 0.053 0.000 1.241 425 Y CB 0.177 38.680 38.460 0.071 0.000 1.171 425 Y HN 0.123 nan 8.280 nan 0.000 0.540 426 A N 0.291 123.239 122.820 0.213 0.000 1.897 426 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 426 A C 1.530 179.092 177.584 -0.038 0.000 1.181 426 A CA 1.594 53.703 52.037 0.120 0.000 0.620 426 A CB -0.634 18.493 19.000 0.211 0.000 0.821 426 A HN 0.542 nan 8.150 nan 0.000 0.443 427 M N -2.952 116.635 119.600 -0.022 0.000 2.856 427 M HA -0.204 4.275 4.480 -0.002 0.000 0.189 427 M C 0.411 176.597 176.300 -0.189 0.000 0.612 427 M CA 0.743 55.984 55.300 -0.098 0.000 0.673 427 M CB -2.152 30.372 32.600 -0.125 0.000 2.440 427 M HN 0.907 nan 8.290 nan 0.000 0.437 428 G N -1.763 106.945 108.800 -0.152 0.000 2.387 428 G HA2 0.535 4.494 3.960 -0.002 0.000 0.294 428 G HA3 0.535 4.494 3.960 -0.002 0.000 0.294 428 G C 0.007 174.950 174.900 0.073 0.000 1.509 428 G CA -0.307 44.695 45.100 -0.163 0.000 0.806 428 G HN 0.268 nan 8.290 nan 0.000 0.546 429 G N -0.843 108.079 108.800 0.203 0.000 2.658 429 G HA2 0.425 4.384 3.960 -0.002 0.000 0.217 429 G HA3 0.425 4.384 3.960 -0.002 0.000 0.217 429 G C 0.339 175.333 174.900 0.157 0.000 1.319 429 G CA 0.335 45.560 45.100 0.209 0.000 0.885 429 G HN 0.699 nan 8.290 nan 0.000 0.553 430 I N 0.909 121.575 120.570 0.160 0.000 2.498 430 I HA 0.239 4.408 4.170 -0.002 0.000 0.290 430 I C -0.474 175.580 176.117 -0.104 0.000 1.032 430 I CA -0.640 60.681 61.300 0.036 0.000 1.073 430 I CB 2.395 40.364 38.000 -0.052 0.000 1.251 430 I HN -0.014 nan 8.210 nan 0.000 0.426 431 T N 4.110 118.437 114.554 -0.379 0.000 2.822 431 T HA 0.071 4.420 4.350 -0.002 0.000 0.288 431 T C 0.059 174.500 174.700 -0.432 0.000 0.991 431 T CA 0.458 62.034 62.100 -0.873 0.000 1.176 431 T CB -0.173 68.177 68.868 -0.863 0.000 0.951 431 T HN 0.578 nan 8.240 nan 0.000 0.526 432 T N 4.666 119.074 114.554 -0.244 0.000 3.089 432 T HA 0.317 4.666 4.350 -0.002 0.000 0.340 432 T C -0.054 174.849 174.700 0.339 0.000 1.008 432 T CA -0.537 61.621 62.100 0.097 0.000 1.096 432 T CB 0.138 69.110 68.868 0.173 0.000 1.024 432 T HN 0.472 nan 8.240 nan 0.000 0.477 433 F N 3.234 123.193 119.950 0.015 0.000 2.538 433 F HA 0.202 4.727 4.527 -0.002 0.000 0.371 433 F C 1.819 177.719 175.800 0.166 0.000 1.087 433 F CA -0.688 57.310 58.000 -0.003 0.000 1.250 433 F CB 0.804 39.574 39.000 -0.383 0.000 1.110 433 F HN 0.433 nan 8.300 nan 0.000 0.570 434 T N 1.804 116.548 114.554 0.317 0.000 2.847 434 T HA 0.299 4.647 4.350 -0.002 0.000 0.279 434 T C -2.656 172.216 174.700 0.287 0.000 0.984 434 T CA -2.397 59.861 62.100 0.264 0.000 0.988 434 T CB 1.121 70.081 68.868 0.153 0.000 1.040 434 T HN 0.173 nan 8.240 nan 0.000 0.528 435 P HA 0.030 nan 4.420 nan 0.000 0.263 435 P C -0.315 177.184 177.300 0.331 0.000 1.175 435 P CA 0.568 63.829 63.100 0.269 0.000 0.761 435 P CB -0.259 31.602 31.700 0.267 0.000 0.794 436 Y N -0.375 119.999 120.300 0.123 0.000 4.779 436 Y HA -0.326 4.222 4.550 -0.002 0.000 0.284 436 Y C 1.886 177.760 175.900 -0.044 0.000 0.973 436 Y CA 1.372 59.482 58.100 0.017 0.000 1.792 436 Y CB -2.147 36.250 38.460 -0.105 0.000 1.120 436 Y HN 0.451 nan 8.280 nan 0.000 0.450 437 Q N -0.512 119.349 119.800 0.102 0.000 2.167 437 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 437 Q C 1.616 177.549 176.000 -0.111 0.000 0.970 437 Q CA 1.701 57.413 55.803 -0.152 0.000 0.855 437 Q CB -0.273 28.272 28.738 -0.320 0.000 0.911 437 Q HN 0.611 nan 8.270 nan 0.000 0.438 438 F N 1.752 121.872 119.950 0.284 0.000 2.084 438 F HA -0.234 4.292 4.527 -0.002 0.000 0.296 438 F C 2.725 178.652 175.800 0.211 0.000 1.111 438 F CA 1.708 59.964 58.000 0.427 0.000 1.224 438 F CB -0.177 39.040 39.000 0.362 0.000 0.991 438 F HN 0.150 nan 8.300 nan 0.000 0.471 439 Q N -1.108 118.880 119.800 0.313 0.000 2.172 439 Q HA -0.213 4.126 4.340 -0.002 0.000 0.200 439 Q C 1.633 177.709 176.000 0.126 0.000 0.964 439 Q CA 1.781 57.696 55.803 0.186 0.000 0.855 439 Q CB -0.664 28.151 28.738 0.128 0.000 0.918 439 Q HN 0.465 nan 8.270 nan 0.000 0.444 440 H N -0.367 118.625 119.070 -0.130 0.000 2.465 440 H HA 0.163 4.718 4.556 -0.002 0.000 0.289 440 H C 0.697 175.817 175.328 -0.346 0.000 1.022 440 H CA 0.893 56.724 56.048 -0.361 0.000 1.340 440 H CB 0.185 29.519 29.762 -0.714 0.000 1.437 440 H HN 0.286 nan 8.280 nan 0.000 0.539 441 F N -1.464 118.408 119.950 -0.131 0.000 2.727 441 F HA 0.139 4.665 4.527 -0.002 0.000 0.302 441 F C 2.354 178.109 175.800 -0.075 0.000 1.107 441 F CA -0.057 57.801 58.000 -0.236 0.000 1.277 441 F CB 0.411 39.181 39.000 -0.385 0.000 1.079 441 F HN -0.015 nan 8.300 nan 0.000 0.594 442 S N 0.698 116.541 115.700 0.240 0.000 2.369 442 S HA -0.229 4.240 4.470 -0.002 0.000 0.225 442 S C 1.489 176.200 174.600 0.185 0.000 1.043 442 S CA 1.988 60.367 58.200 0.297 0.000 1.074 442 S CB -0.332 63.080 63.200 0.354 0.000 0.962 442 S HN 0.333 nan 8.310 nan 0.000 0.433 443 D N 0.970 121.448 120.400 0.131 0.000 2.097 443 D HA -0.029 4.610 4.640 -0.002 0.000 0.195 443 D C -0.636 175.692 176.300 0.047 0.000 0.989 443 D CA 1.126 55.176 54.000 0.084 0.000 0.827 443 D CB -1.802 39.038 40.800 0.066 0.000 0.966 443 D HN 0.323 nan 8.370 nan 0.000 0.456 444 P HA -0.056 nan 4.420 nan 0.000 0.218 444 P C 1.656 178.916 177.300 -0.067 0.000 1.149 444 P CA 0.750 63.834 63.100 -0.026 0.000 0.817 444 P CB 0.031 31.716 31.700 -0.026 0.000 0.785 445 L N -1.178 120.046 121.223 0.002 0.000 2.072 445 L HA -0.095 4.244 4.340 -0.002 0.000 0.205 445 L C 2.399 179.264 176.870 -0.008 0.000 1.079 445 L CA 2.062 56.919 54.840 0.027 0.000 0.752 445 L CB -1.473 40.705 42.059 0.198 0.000 0.906 445 L HN 0.120 nan 8.230 nan 0.000 0.436 446 T N -2.448 112.127 114.554 0.035 0.000 3.043 446 T HA 0.200 4.548 4.350 -0.002 0.000 0.263 446 T C 0.990 175.735 174.700 0.074 0.000 1.094 446 T CA 0.261 62.393 62.100 0.054 0.000 1.127 446 T CB -0.228 68.684 68.868 0.073 0.000 0.905 446 T HN 0.187 nan 8.240 nan 0.000 0.490 447 A N 2.430 125.268 122.820 0.030 0.000 2.531 447 A HA 0.511 4.829 4.320 -0.002 0.000 0.236 447 A C 0.849 178.467 177.584 0.056 0.000 1.062 447 A CA -0.190 51.862 52.037 0.025 0.000 0.760 447 A CB -0.051 18.943 19.000 -0.010 0.000 0.995 447 A HN 0.728 nan 8.150 nan 0.000 0.501 448 S N 1.445 117.140 115.700 -0.007 0.000 2.672 448 S HA 0.560 5.029 4.470 -0.002 0.000 0.276 448 S C -0.301 174.247 174.600 -0.086 0.000 1.207 448 S CA -0.564 57.554 58.200 -0.137 0.000 1.002 448 S CB 1.267 64.052 63.200 -0.692 0.000 0.998 448 S HN 0.796 nan 8.310 nan 0.000 0.542 449 Q N 0.607 120.371 119.800 -0.060 0.000 2.397 449 Q HA 0.493 4.832 4.340 -0.002 0.000 0.260 449 Q C 0.561 176.543 176.000 -0.030 0.000 1.002 449 Q CA 0.170 55.964 55.803 -0.014 0.000 0.716 449 Q CB 0.388 29.157 28.738 0.051 0.000 1.258 449 Q HN 1.316 nan 8.270 nan 0.000 0.477 450 G N 3.262 112.039 108.800 -0.037 0.000 2.565 450 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.295 450 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.295 450 G C 0.278 175.194 174.900 0.027 0.000 1.165 450 G CA 0.300 45.405 45.100 0.008 0.000 0.977 450 G HN 0.668 nan 8.290 nan 0.000 0.546 451 R N 0.154 120.709 120.500 0.093 0.000 2.356 451 R HA 0.391 4.730 4.340 -0.002 0.000 0.234 451 R C 0.438 176.912 176.300 0.290 0.000 0.929 451 R CA 0.019 56.276 56.100 0.263 0.000 1.084 451 R CB 0.080 30.415 30.300 0.059 0.000 1.105 451 R HN 0.423 nan 8.270 nan 0.000 0.515 452 I N 1.251 121.861 120.570 0.067 0.000 2.330 452 I HA 0.236 4.404 4.170 -0.002 0.000 0.289 452 I C -0.651 175.343 176.117 -0.204 0.000 1.001 452 I CA -0.772 60.528 61.300 -0.001 0.000 1.193 452 I CB 0.706 38.710 38.000 0.007 0.000 1.345 452 I HN -0.087 nan 8.210 nan 0.000 0.461 453 Y N 5.562 125.741 120.300 -0.202 0.000 2.567 453 Y HA 0.620 5.168 4.550 -0.002 0.000 0.333 453 Y C -0.446 175.207 175.900 -0.411 0.000 1.106 453 Y CA -0.814 57.208 58.100 -0.131 0.000 1.157 453 Y CB 1.500 39.931 38.460 -0.050 0.000 1.277 453 Y HN 0.267 nan 8.280 nan 0.000 0.490 454 F N 0.484 120.533 119.950 0.166 0.000 2.565 454 F HA 0.809 5.335 4.527 -0.002 0.000 0.313 454 F C -0.068 175.744 175.800 0.021 0.000 1.091 454 F CA -0.850 57.211 58.000 0.100 0.000 0.915 454 F CB 1.891 40.943 39.000 0.087 0.000 1.208 454 F HN 0.530 nan 8.300 nan 0.000 0.453 455 A N 1.250 124.153 122.820 0.138 0.000 2.569 455 A HA 1.000 5.319 4.320 -0.002 0.000 0.290 455 A C -0.390 177.159 177.584 -0.058 0.000 1.136 455 A CA -0.363 51.675 52.037 0.001 0.000 0.710 455 A CB 1.721 20.724 19.000 0.005 0.000 1.303 455 A HN 1.724 nan 8.150 nan 0.000 0.413 456 G N -0.843 107.895 108.800 -0.103 0.000 2.334 456 G HA2 0.276 4.234 3.960 -0.002 0.000 0.566 456 G HA3 0.276 4.234 3.960 -0.002 0.000 0.566 456 G C 0.308 175.148 174.900 -0.100 0.000 1.413 456 G CA 0.379 45.448 45.100 -0.052 0.000 0.993 456 G HN 1.163 nan 8.290 nan 0.000 0.642 457 E N -0.691 119.531 120.200 0.037 0.000 2.086 457 E HA -0.304 4.045 4.350 -0.002 0.000 0.200 457 E C 2.099 178.746 176.600 0.079 0.000 1.012 457 E CA 2.643 59.086 56.400 0.071 0.000 0.812 457 E CB -0.319 29.440 29.700 0.098 0.000 0.743 457 E HN 0.866 nan 8.360 nan 0.000 0.453 458 Y N 0.258 120.583 120.300 0.043 0.000 2.483 458 Y HA -0.059 4.489 4.550 -0.002 0.000 0.291 458 Y C 2.150 178.132 175.900 0.136 0.000 1.143 458 Y CA 1.359 59.449 58.100 -0.016 0.000 1.289 458 Y CB -0.802 37.682 38.460 0.040 0.000 0.983 458 Y HN 0.063 nan 8.280 nan 0.000 0.556 459 T N -2.156 112.130 114.554 -0.446 0.000 3.040 459 T HA 0.534 4.883 4.350 -0.002 0.000 0.250 459 T C 0.897 175.564 174.700 -0.054 0.000 1.058 459 T CA 0.022 61.967 62.100 -0.259 0.000 0.988 459 T CB -0.474 68.173 68.868 -0.368 0.000 0.993 459 T HN 0.471 nan 8.240 nan 0.000 0.519 460 A N 1.293 124.102 122.820 -0.018 0.000 2.332 460 A HA 0.407 4.726 4.320 -0.002 0.000 0.258 460 A C 1.369 178.946 177.584 -0.011 0.000 1.087 460 A CA -0.475 51.557 52.037 -0.008 0.000 0.802 460 A CB 0.342 19.346 19.000 0.006 0.000 1.042 460 A HN 0.429 nan 8.150 nan 0.000 0.489 461 Q N -0.361 119.417 119.800 -0.036 0.000 2.224 461 Q HA 0.040 4.379 4.340 -0.002 0.000 0.203 461 Q C 0.576 176.479 176.000 -0.161 0.000 0.970 461 Q CA 1.259 57.034 55.803 -0.047 0.000 0.865 461 Q CB -0.043 28.685 28.738 -0.017 0.000 0.922 461 Q HN 0.788 nan 8.270 nan 0.000 0.445 462 A N 0.486 123.205 122.820 -0.168 0.000 2.386 462 A HA 0.521 4.840 4.320 -0.002 0.000 0.311 462 A C -1.281 176.225 177.584 -0.130 0.000 1.068 462 A CA -0.799 51.117 52.037 -0.201 0.000 0.743 462 A CB 0.809 19.790 19.000 -0.031 0.000 1.258 462 A HN 0.135 nan 8.150 nan 0.000 0.429 463 H N 0.248 119.328 119.070 0.017 0.000 2.463 463 H HA 0.551 5.106 4.556 -0.002 0.000 0.332 463 H C 1.112 176.456 175.328 0.027 0.000 1.127 463 H CA 0.186 56.217 56.048 -0.028 0.000 1.238 463 H CB 1.559 31.229 29.762 -0.153 0.000 1.478 463 H HN 1.521 nan 8.280 nan 0.000 0.499 464 G N 1.502 110.316 108.800 0.024 0.000 2.132 464 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.234 464 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.234 464 G C -0.727 173.753 174.900 -0.701 0.000 0.989 464 G CA -0.283 44.636 45.100 -0.303 0.000 0.676 464 G HN 0.567 nan 8.290 nan 0.000 0.522 465 W N -0.958 120.401 121.300 0.098 0.000 2.900 465 W HA 0.668 5.327 4.660 -0.001 0.000 0.336 465 W C 1.236 177.764 176.519 0.015 0.000 1.064 465 W CA -1.172 56.229 57.345 0.094 0.000 1.237 465 W CB 0.728 30.270 29.460 0.137 0.000 1.391 465 W HN -0.057 nan 8.180 nan 0.000 0.468 466 I N 1.034 121.748 120.570 0.240 0.000 2.194 466 I HA -0.335 3.834 4.170 -0.002 0.000 0.246 466 I C 1.993 178.169 176.117 0.098 0.000 1.093 466 I CA 1.899 63.276 61.300 0.128 0.000 1.355 466 I CB -0.206 37.869 38.000 0.124 0.000 1.046 466 I HN 0.579 nan 8.210 nan 0.000 0.413 467 D N 0.191 120.644 120.400 0.088 0.000 2.092 467 D HA -0.236 4.403 4.640 -0.002 0.000 0.193 467 D C 2.311 178.584 176.300 -0.045 0.000 0.994 467 D CA 1.831 55.806 54.000 -0.043 0.000 0.828 467 D CB 0.024 40.585 40.800 -0.398 0.000 0.963 467 D HN 0.097 nan 8.370 nan 0.000 0.450 468 S N -1.678 113.984 115.700 -0.063 0.000 2.402 468 S HA -0.122 4.347 4.470 -0.002 0.000 0.229 468 S C 1.934 176.522 174.600 -0.019 0.000 1.021 468 S CA 1.687 59.868 58.200 -0.031 0.000 0.974 468 S CB -0.491 62.708 63.200 -0.001 0.000 0.800 468 S HN 0.324 nan 8.310 nan 0.000 0.484 469 T N 2.295 116.856 114.554 0.013 0.000 2.777 469 T HA 0.044 4.393 4.350 -0.002 0.000 0.266 469 T C 1.680 176.360 174.700 -0.033 0.000 1.040 469 T CA 1.372 63.470 62.100 -0.003 0.000 1.141 469 T CB -0.308 68.570 68.868 0.017 0.000 0.868 469 T HN 0.380 nan 8.240 nan 0.000 0.444 470 I N 0.726 121.282 120.570 -0.023 0.000 2.226 470 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 470 I C 2.686 178.759 176.117 -0.073 0.000 1.100 470 I CA 1.293 62.571 61.300 -0.037 0.000 1.374 470 I CB -0.305 37.698 38.000 0.006 0.000 1.057 470 I HN 0.176 nan 8.210 nan 0.000 0.413 471 K N 0.818 121.152 120.400 -0.109 0.000 2.103 471 K HA -0.208 4.111 4.320 -0.002 0.000 0.207 471 K C 2.329 178.698 176.600 -0.384 0.000 1.048 471 K CA 1.898 58.013 56.287 -0.287 0.000 0.930 471 K CB -0.045 32.298 32.500 -0.262 0.000 0.716 471 K HN 0.413 nan 8.250 nan 0.000 0.444 472 S N -0.633 114.937 115.700 -0.217 0.000 2.402 472 S HA -0.084 4.385 4.470 -0.002 0.000 0.229 472 S C 2.119 176.640 174.600 -0.131 0.000 1.021 472 S CA 1.129 59.224 58.200 -0.175 0.000 0.974 472 S CB -0.525 62.608 63.200 -0.112 0.000 0.800 472 S HN 0.409 nan 8.310 nan 0.000 0.484 473 G N 1.816 110.555 108.800 -0.101 0.000 2.394 473 G HA2 0.049 4.008 3.960 -0.002 0.000 0.215 473 G HA3 0.049 4.008 3.960 -0.002 0.000 0.215 473 G C 1.472 176.346 174.900 -0.043 0.000 1.165 473 G CA 0.728 45.795 45.100 -0.056 0.000 0.784 473 G HN 0.505 nan 8.290 nan 0.000 0.535 474 L N -0.158 121.029 121.223 -0.061 0.000 2.093 474 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 474 L C 2.896 179.828 176.870 0.102 0.000 1.085 474 L CA 1.061 55.931 54.840 0.050 0.000 0.755 474 L CB -0.376 41.759 42.059 0.127 0.000 0.904 474 L HN 0.199 nan 8.230 nan 0.000 0.435 475 R N 0.595 121.012 120.500 -0.139 0.000 2.073 475 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 475 R C 2.364 178.717 176.300 0.087 0.000 1.134 475 R CA 1.544 57.657 56.100 0.022 0.000 0.952 475 R CB -0.233 29.951 30.300 -0.195 0.000 0.850 475 R HN 0.310 nan 8.270 nan 0.000 0.433 476 A N 0.758 123.589 122.820 0.019 0.000 1.902 476 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 476 A C 2.369 179.876 177.584 -0.129 0.000 1.181 476 A CA 1.670 53.710 52.037 0.005 0.000 0.623 476 A CB -0.779 18.236 19.000 0.025 0.000 0.818 476 A HN 0.560 nan 8.150 nan 0.000 0.443 477 A N -0.324 122.449 122.820 -0.079 0.000 1.877 477 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 477 A C 2.279 179.796 177.584 -0.112 0.000 1.186 477 A CA 1.777 53.746 52.037 -0.113 0.000 0.620 477 A CB -0.533 18.455 19.000 -0.019 0.000 0.822 477 A HN 0.550 nan 8.150 nan 0.000 0.443 478 R N -0.432 120.074 120.500 0.009 0.000 2.081 478 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 478 R C 1.382 177.648 176.300 -0.058 0.000 1.131 478 R CA 1.859 57.971 56.100 0.020 0.000 0.960 478 R CB -0.384 29.996 30.300 0.134 0.000 0.856 478 R HN 0.456 nan 8.270 nan 0.000 0.436 479 D N -0.092 120.269 120.400 -0.064 0.000 2.117 479 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 479 D C 1.931 178.027 176.300 -0.341 0.000 0.987 479 D CA 1.092 55.037 54.000 -0.091 0.000 0.829 479 D CB -0.113 40.725 40.800 0.064 0.000 0.961 479 D HN 0.103 nan 8.370 nan 0.000 0.460 480 V N 1.189 120.720 119.914 -0.637 0.000 2.358 480 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 480 V C 2.194 177.913 176.094 -0.626 0.000 1.047 480 V CA 1.466 63.204 62.300 -0.936 0.000 1.035 480 V CB -0.524 30.714 31.823 -0.975 0.000 0.658 480 V HN 0.132 nan 8.190 nan 0.000 0.452 481 N N 0.335 118.809 118.700 -0.376 0.000 2.120 481 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 481 N C 1.672 177.129 175.510 -0.089 0.000 1.024 481 N CA 1.604 54.552 53.050 -0.169 0.000 0.852 481 N CB -0.279 38.186 38.487 -0.037 0.000 1.003 481 N HN 0.431 nan 8.380 nan 0.000 0.424 482 L N -0.366 120.797 121.223 -0.099 0.000 2.056 482 L HA -0.057 4.281 4.340 -0.002 0.000 0.207 482 L C 2.358 179.209 176.870 -0.031 0.000 1.078 482 L CA 1.197 56.012 54.840 -0.041 0.000 0.749 482 L CB -0.588 41.459 42.059 -0.021 0.000 0.901 482 L HN 0.206 nan 8.230 nan 0.000 0.433 483 A N 0.059 122.825 122.820 -0.091 0.000 1.969 483 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 483 A C 2.486 180.100 177.584 0.049 0.000 1.169 483 A CA 1.744 53.770 52.037 -0.018 0.000 0.635 483 A CB -0.575 18.388 19.000 -0.062 0.000 0.810 483 A HN 0.527 nan 8.150 nan 0.000 0.445 484 S N -0.217 115.467 115.700 -0.026 0.000 2.447 484 S HA -0.124 4.344 4.470 -0.002 0.000 0.233 484 S C 1.499 176.176 174.600 0.129 0.000 1.006 484 S CA 1.190 59.471 58.200 0.136 0.000 0.957 484 S CB -0.299 63.008 63.200 0.177 0.000 0.773 484 S HN 0.699 nan 8.310 nan 0.000 0.507 485 E N 1.591 121.839 120.200 0.079 0.000 2.033 485 E HA 0.021 4.370 4.350 -0.002 0.000 0.189 485 E C 1.080 177.719 176.600 0.065 0.000 0.979 485 E CA 0.398 56.836 56.400 0.063 0.000 0.802 485 E CB -0.249 29.474 29.700 0.040 0.000 0.763 485 E HN 0.616 nan 8.360 nan 0.000 0.449 486 N N 0.000 118.740 118.700 0.067 0.000 1.763 486 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 486 N CA 0.000 53.091 53.050 0.069 0.000 0.885 486 N CB 0.000 38.531 38.487 0.073 0.000 1.341 486 N HN 0.000 nan 8.380 nan 0.000 0.667