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_F 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 0.000 175.304 175.510 -0.343 0.000 1.280 5 N CA 0.000 52.483 53.050 -0.945 0.000 0.885 5 N CB 0.000 37.802 38.487 -1.141 0.000 1.341 6 P HA 0.008 nan 4.420 nan 0.000 0.225 6 P C 0.753 177.988 177.300 -0.109 0.000 1.148 6 P CA 0.802 63.845 63.100 -0.094 0.000 0.779 6 P CB 0.603 32.285 31.700 -0.029 0.000 0.780 7 L N -1.634 119.515 121.223 -0.124 0.000 2.693 7 L HA 0.294 4.632 4.340 -0.003 0.000 0.235 7 L C 2.434 179.195 176.870 -0.182 0.000 1.127 7 L CA 0.109 54.866 54.840 -0.139 0.000 0.914 7 L CB -0.532 41.509 42.059 -0.030 0.000 1.193 7 L HN -0.156 nan 8.230 nan 0.000 0.502 8 A N 1.236 123.966 122.820 -0.150 0.000 1.909 8 A HA -0.340 3.978 4.320 -0.003 0.000 0.221 8 A C 2.221 179.710 177.584 -0.158 0.000 1.223 8 A CA 2.537 54.499 52.037 -0.125 0.000 0.658 8 A CB -0.595 18.310 19.000 -0.157 0.000 0.831 8 A HN 0.587 nan 8.150 nan 0.000 0.462 9 E N -0.670 119.424 120.200 -0.177 0.000 2.169 9 E HA -0.273 4.075 4.350 -0.003 0.000 0.202 9 E C 1.729 178.180 176.600 -0.249 0.000 1.016 9 E CA 1.886 58.181 56.400 -0.176 0.000 0.817 9 E CB -0.436 29.176 29.700 -0.147 0.000 0.736 9 E HN 0.661 nan 8.360 nan 0.000 0.462 10 c N -0.298 118.044 118.600 -0.430 0.000 2.500 10 c HA 0.088 4.656 4.570 -0.003 0.000 0.273 10 c C 1.166 174.804 174.090 -0.753 0.000 1.428 10 c CA -0.168 55.783 56.329 -0.630 0.000 1.766 10 c CB -1.094 40.902 42.510 -0.857 0.000 1.817 10 c HN 0.340 nan 8.230 nan 0.000 0.543 11 F N 0.579 120.434 119.950 -0.158 0.000 2.850 11 F HA 0.244 4.770 4.527 -0.002 0.000 0.306 11 F C 0.806 176.497 175.800 -0.181 0.000 1.162 11 F CA -0.325 57.568 58.000 -0.179 0.000 1.327 11 F CB -0.165 38.715 39.000 -0.201 0.000 0.953 11 F HN 0.221 nan 8.300 nan 0.000 0.507 12 Q N 1.153 120.915 119.800 -0.064 0.000 2.235 12 Q HA 0.198 4.536 4.340 -0.003 0.000 0.250 12 Q C -0.002 175.955 176.000 -0.072 0.000 0.909 12 Q CA -0.744 54.996 55.803 -0.105 0.000 0.910 12 Q CB 1.527 30.206 28.738 -0.099 0.000 1.223 12 Q HN 0.158 nan 8.270 nan 0.000 0.432 13 E N 1.923 122.057 120.200 -0.110 0.000 2.384 13 E HA -0.015 4.333 4.350 -0.003 0.000 0.266 13 E C -0.414 176.263 176.600 0.128 0.000 1.012 13 E CA -0.067 56.348 56.400 0.025 0.000 0.901 13 E CB 0.462 30.238 29.700 0.127 0.000 0.967 13 E HN 0.421 nan 8.360 nan 0.000 0.435 14 N N 2.340 121.121 118.700 0.135 0.000 2.483 14 N HA -0.079 4.660 4.740 -0.003 0.000 0.264 14 N C -0.685 174.986 175.510 0.269 0.000 1.197 14 N CA 0.247 53.392 53.050 0.158 0.000 0.927 14 N CB 0.333 38.901 38.487 0.135 0.000 1.065 14 N HN 0.267 nan 8.380 nan 0.000 0.461 15 D N 1.513 122.031 120.400 0.197 0.000 2.751 15 D HA -0.271 4.367 4.640 -0.003 0.000 0.233 15 D C 0.257 176.710 176.300 0.255 0.000 1.149 15 D CA 0.476 54.567 54.000 0.151 0.000 0.682 15 D CB -1.446 39.394 40.800 0.067 0.000 1.068 15 D HN 0.585 nan 8.370 nan 0.000 0.429 16 Y N 0.527 120.914 120.300 0.145 0.000 2.165 16 Y HA -0.227 4.321 4.550 -0.003 0.000 0.286 16 Y C 2.235 178.194 175.900 0.098 0.000 1.155 16 Y CA 2.434 60.625 58.100 0.151 0.000 1.164 16 Y CB 0.048 38.547 38.460 0.065 0.000 0.978 16 Y HN 0.202 nan 8.280 nan 0.000 0.513 17 E N -0.236 120.023 120.200 0.097 0.000 2.058 17 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 17 E C 2.209 178.740 176.600 -0.115 0.000 0.997 17 E CA 1.427 57.813 56.400 -0.024 0.000 0.801 17 E CB -0.159 29.543 29.700 0.003 0.000 0.746 17 E HN 0.593 nan 8.360 nan 0.000 0.450 18 E N -0.412 119.693 120.200 -0.159 0.000 2.070 18 E HA -0.204 4.144 4.350 -0.003 0.000 0.197 18 E C 1.816 178.195 176.600 -0.368 0.000 1.004 18 E CA 1.319 57.532 56.400 -0.312 0.000 0.805 18 E CB -0.116 29.288 29.700 -0.493 0.000 0.744 18 E HN 0.241 nan 8.360 nan 0.000 0.451 19 F N -0.140 119.737 119.950 -0.122 0.000 2.325 19 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 19 F C 2.141 177.811 175.800 -0.217 0.000 1.090 19 F CA 0.036 57.949 58.000 -0.144 0.000 1.392 19 F CB -0.023 38.896 39.000 -0.134 0.000 1.053 19 F HN 0.125 nan 8.300 nan 0.000 0.521 20 L N 0.679 121.793 121.223 -0.182 0.000 2.093 20 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 20 L C 2.291 179.066 176.870 -0.158 0.000 1.085 20 L CA 1.777 56.473 54.840 -0.240 0.000 0.755 20 L CB -0.803 41.081 42.059 -0.292 0.000 0.904 20 L HN 0.056 nan 8.230 nan 0.000 0.435 21 E N 0.101 120.222 120.200 -0.133 0.000 2.077 21 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 21 E C 2.069 178.616 176.600 -0.089 0.000 0.989 21 E CA 1.880 58.213 56.400 -0.111 0.000 0.800 21 E CB -0.442 29.192 29.700 -0.110 0.000 0.746 21 E HN 0.619 nan 8.360 nan 0.000 0.452 22 I N 0.350 120.882 120.570 -0.063 0.000 2.315 22 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 22 I C 2.362 178.487 176.117 0.014 0.000 1.117 22 I CA 0.976 62.279 61.300 0.003 0.000 1.404 22 I CB -0.413 37.634 38.000 0.078 0.000 1.071 22 I HN 0.198 nan 8.210 nan 0.000 0.419 23 A N 0.908 123.699 122.820 -0.049 0.000 1.902 23 A HA -0.194 4.125 4.320 -0.003 0.000 0.217 23 A C 2.403 179.762 177.584 -0.376 0.000 1.181 23 A CA 1.481 53.362 52.037 -0.259 0.000 0.623 23 A CB -0.475 18.303 19.000 -0.371 0.000 0.818 23 A HN 0.311 nan 8.150 nan 0.000 0.443 24 R N -0.646 119.708 120.500 -0.243 0.000 2.057 24 R HA -0.004 4.334 4.340 -0.003 0.000 0.229 24 R C 0.794 177.020 176.300 -0.125 0.000 1.136 24 R CA 1.456 57.434 56.100 -0.203 0.000 0.952 24 R CB -0.153 30.057 30.300 -0.150 0.000 0.848 24 R HN 0.484 nan 8.270 nan 0.000 0.430 25 N N -0.531 118.122 118.700 -0.078 0.000 2.184 25 N HA 0.136 4.874 4.740 -0.003 0.000 0.206 25 N C 0.236 175.740 175.510 -0.010 0.000 1.151 25 N CA 0.749 53.774 53.050 -0.042 0.000 0.878 25 N CB 1.698 40.157 38.487 -0.046 0.000 1.014 25 N HN 0.298 nan 8.380 nan 0.000 0.512 26 G N 1.164 109.975 108.800 0.018 0.000 2.796 26 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.571 26 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.571 26 G C -0.492 174.427 174.900 0.033 0.000 1.370 26 G CA -0.706 44.428 45.100 0.057 0.000 0.856 26 G HN 0.127 nan 8.290 nan 0.000 0.538 27 L N -0.041 121.210 121.223 0.046 0.000 2.475 27 L HA 0.395 4.734 4.340 -0.003 0.000 0.253 27 L C 1.408 178.283 176.870 0.009 0.000 1.198 27 L CA -0.519 54.339 54.840 0.029 0.000 0.814 27 L CB 0.541 42.630 42.059 0.050 0.000 1.134 27 L HN 0.711 nan 8.230 nan 0.000 0.478 28 K N 1.502 121.902 120.400 0.000 0.000 2.412 28 K HA 0.242 4.561 4.320 -0.003 0.000 0.284 28 K C -0.223 176.374 176.600 -0.005 0.000 1.046 28 K CA -0.454 55.828 56.287 -0.009 0.000 0.999 28 K CB 0.704 33.196 32.500 -0.013 0.000 0.941 28 K HN 0.631 nan 8.250 nan 0.000 0.474 29 A N 3.851 126.659 122.820 -0.020 0.000 2.587 29 A HA -0.038 4.281 4.320 -0.003 0.000 0.235 29 A C 0.361 177.915 177.584 -0.050 0.000 1.044 29 A CA 0.492 52.505 52.037 -0.039 0.000 0.754 29 A CB 0.130 19.104 19.000 -0.043 0.000 0.968 29 A HN 0.796 nan 8.150 nan 0.000 0.509 30 T N 0.779 115.270 114.554 -0.104 0.000 2.909 30 T HA 0.403 4.752 4.350 -0.003 0.000 0.289 30 T C 1.243 175.874 174.700 -0.114 0.000 1.005 30 T CA 0.117 62.140 62.100 -0.128 0.000 1.084 30 T CB 0.474 69.130 68.868 -0.353 0.000 0.975 30 T HN 1.202 nan 8.240 nan 0.000 0.509 31 S N 2.715 118.376 115.700 -0.065 0.000 2.559 31 S HA 0.231 4.699 4.470 -0.003 0.000 0.226 31 S C 0.432 175.011 174.600 -0.035 0.000 1.000 31 S CA -0.520 57.652 58.200 -0.046 0.000 0.948 31 S CB -0.101 63.085 63.200 -0.023 0.000 0.870 31 S HN 0.637 nan 8.310 nan 0.000 0.497 32 N N 2.256 120.936 118.700 -0.034 0.000 2.752 32 N HA 0.441 5.180 4.740 -0.003 0.000 0.260 32 N C -3.397 172.120 175.510 0.012 0.000 1.562 32 N CA -1.608 51.447 53.050 0.009 0.000 0.788 32 N CB 0.978 39.497 38.487 0.053 0.000 1.192 32 N HN -0.000 nan 8.380 nan 0.000 0.503 33 P HA 0.039 nan 4.420 nan 0.000 0.262 33 P C -0.616 176.778 177.300 0.155 0.000 1.182 33 P CA 0.448 63.497 63.100 -0.086 0.000 0.761 33 P CB 0.559 32.206 31.700 -0.087 0.000 0.795 34 K N 1.773 122.442 120.400 0.448 0.000 2.400 34 K HA 0.395 4.713 4.320 -0.003 0.000 0.246 34 K C -0.735 176.075 176.600 0.350 0.000 0.995 34 K CA -0.873 55.643 56.287 0.382 0.000 0.840 34 K CB 1.277 34.031 32.500 0.423 0.000 1.293 34 K HN 0.461 nan 8.250 nan 0.000 0.445 35 H N 0.866 120.019 119.070 0.138 0.000 2.594 35 H HA 0.435 4.989 4.556 -0.003 0.000 0.304 35 H C -1.255 174.120 175.328 0.079 0.000 1.068 35 H CA -0.634 55.464 56.048 0.083 0.000 1.308 35 H CB 0.279 30.067 29.762 0.043 0.000 1.409 35 H HN 0.122 nan 8.280 nan 0.000 0.460 36 V N 6.556 126.556 119.914 0.144 0.000 2.487 36 V HA 0.278 4.397 4.120 -0.003 0.000 0.298 36 V C -0.237 175.792 176.094 -0.109 0.000 1.028 36 V CA -0.932 61.355 62.300 -0.022 0.000 0.860 36 V CB 1.794 33.595 31.823 -0.036 0.000 0.991 36 V HN 0.543 nan 8.190 nan 0.000 0.427 37 V N 5.739 125.549 119.914 -0.173 0.000 2.439 37 V HA 0.472 4.590 4.120 -0.003 0.000 0.282 37 V C -0.194 175.832 176.094 -0.113 0.000 1.039 37 V CA -0.469 61.729 62.300 -0.169 0.000 0.913 37 V CB 1.690 33.395 31.823 -0.197 0.000 0.983 37 V HN 0.576 nan 8.190 nan 0.000 0.460 38 I N 5.331 125.832 120.570 -0.114 0.000 2.355 38 I HA 0.337 4.505 4.170 -0.003 0.000 0.288 38 I C -0.130 175.923 176.117 -0.107 0.000 0.999 38 I CA -0.551 60.694 61.300 -0.092 0.000 1.163 38 I CB 1.689 39.645 38.000 -0.074 0.000 1.316 38 I HN 0.238 nan 8.210 nan 0.000 0.454 39 V N 5.518 125.385 119.914 -0.077 0.000 2.334 39 V HA 0.740 4.858 4.120 -0.003 0.000 0.267 39 V C 0.588 176.658 176.094 -0.040 0.000 1.040 39 V CA -0.275 61.984 62.300 -0.070 0.000 0.866 39 V CB 0.481 32.285 31.823 -0.031 0.000 1.019 39 V HN 1.063 nan 8.190 nan 0.000 0.468 40 G N 4.184 112.940 108.800 -0.073 0.000 3.233 40 G HA2 0.274 4.233 3.960 -0.003 0.000 0.686 40 G HA3 0.274 4.233 3.960 -0.003 0.000 0.686 40 G C -0.212 174.658 174.900 -0.051 0.000 1.153 40 G CA -0.361 44.708 45.100 -0.052 0.000 0.853 40 G HN 1.419 nan 8.290 nan 0.000 0.582 41 A N 1.803 124.589 122.820 -0.056 0.000 3.159 41 A HA 0.778 5.096 4.320 -0.003 0.000 0.301 41 A C 1.317 178.897 177.584 -0.006 0.000 1.271 41 A CA 1.051 53.067 52.037 -0.036 0.000 0.998 41 A CB -0.249 18.721 19.000 -0.050 0.000 1.101 41 A HN 2.079 nan 8.150 nan 0.000 0.610 42 G N -1.106 107.693 108.800 -0.002 0.000 2.525 42 G HA2 0.416 4.374 3.960 -0.003 0.000 0.287 42 G HA3 0.416 4.374 3.960 -0.003 0.000 0.287 42 G C 0.962 175.857 174.900 -0.009 0.000 1.350 42 G CA -0.492 44.611 45.100 0.005 0.000 1.039 42 G HN 0.114 nan 8.290 nan 0.000 0.513 43 M N 0.095 119.685 119.600 -0.017 0.000 2.213 43 M HA -0.060 4.419 4.480 -0.003 0.000 0.263 43 M C 2.819 179.092 176.300 -0.044 0.000 1.062 43 M CA 1.453 56.730 55.300 -0.039 0.000 1.105 43 M CB -1.589 30.991 32.600 -0.032 0.000 1.385 43 M HN 0.589 nan 8.290 nan 0.000 0.417 44 A N 0.037 122.843 122.820 -0.022 0.000 1.873 44 A HA 0.024 4.342 4.320 -0.003 0.000 0.215 44 A C 2.450 180.021 177.584 -0.022 0.000 1.186 44 A CA 1.932 53.955 52.037 -0.025 0.000 0.616 44 A CB -1.414 17.580 19.000 -0.009 0.000 0.823 44 A HN 0.485 nan 8.150 nan 0.000 0.442 45 G N -0.298 108.496 108.800 -0.011 0.000 2.402 45 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.216 45 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.216 45 G C 1.569 176.462 174.900 -0.011 0.000 1.162 45 G CA 0.980 46.071 45.100 -0.014 0.000 0.777 45 G HN 0.408 nan 8.290 nan 0.000 0.539 46 L N 0.783 121.999 121.223 -0.012 0.000 2.083 46 L HA -0.084 4.255 4.340 -0.003 0.000 0.209 46 L C 3.204 180.081 176.870 0.013 0.000 1.083 46 L CA 1.166 56.011 54.840 0.008 0.000 0.752 46 L CB -0.317 41.736 42.059 -0.010 0.000 0.899 46 L HN 0.180 nan 8.230 nan 0.000 0.433 47 S N -0.100 115.567 115.700 -0.054 0.000 2.355 47 S HA -0.156 4.313 4.470 -0.003 0.000 0.222 47 S C 2.209 176.838 174.600 0.050 0.000 1.031 47 S CA 1.178 59.332 58.200 -0.077 0.000 0.993 47 S CB -0.311 62.807 63.200 -0.135 0.000 0.859 47 S HN 0.496 nan 8.310 nan 0.000 0.453 48 A N 1.731 124.563 122.820 0.021 0.000 1.877 48 A HA 0.064 4.383 4.320 -0.003 0.000 0.216 48 A C 2.375 179.982 177.584 0.037 0.000 1.186 48 A CA 1.820 53.869 52.037 0.020 0.000 0.620 48 A CB -1.191 17.798 19.000 -0.020 0.000 0.822 48 A HN 0.519 nan 8.150 nan 0.000 0.443 49 A N -1.698 121.147 122.820 0.041 0.000 1.902 49 A HA -0.110 4.209 4.320 -0.003 0.000 0.217 49 A C 2.142 179.779 177.584 0.089 0.000 1.181 49 A CA 1.676 53.739 52.037 0.045 0.000 0.623 49 A CB -0.839 18.182 19.000 0.034 0.000 0.818 49 A HN 0.712 nan 8.150 nan 0.000 0.443 50 Y N 1.046 121.358 120.300 0.019 0.000 2.097 50 Y HA -0.247 4.301 4.550 -0.003 0.000 0.282 50 Y C 2.532 178.483 175.900 0.085 0.000 1.152 50 Y CA 2.645 60.781 58.100 0.060 0.000 1.136 50 Y CB -0.244 38.258 38.460 0.069 0.000 0.975 50 Y HN 0.210 nan 8.280 nan 0.000 0.498 51 V N -1.767 118.285 119.914 0.230 0.000 2.548 51 V HA -0.179 3.939 4.120 -0.003 0.000 0.249 51 V C 2.084 178.215 176.094 0.062 0.000 1.055 51 V CA 1.683 64.073 62.300 0.150 0.000 1.065 51 V CB -0.947 31.005 31.823 0.215 0.000 0.681 51 V HN 0.452 nan 8.190 nan 0.000 0.462 52 L N 0.612 121.866 121.223 0.053 0.000 2.093 52 L HA 0.024 4.362 4.340 -0.003 0.000 0.208 52 L C 3.007 179.934 176.870 0.094 0.000 1.085 52 L CA 1.497 56.377 54.840 0.067 0.000 0.755 52 L CB -0.753 41.298 42.059 -0.014 0.000 0.904 52 L HN 0.424 nan 8.230 nan 0.000 0.435 53 A N 0.222 123.050 122.820 0.014 0.000 1.898 53 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 53 A C 2.373 179.918 177.584 -0.066 0.000 1.181 53 A CA 1.603 53.627 52.037 -0.022 0.000 0.620 53 A CB -1.197 17.762 19.000 -0.068 0.000 0.819 53 A HN 0.425 nan 8.150 nan 0.000 0.442 54 G N -0.644 108.079 108.800 -0.128 0.000 2.448 54 G HA2 0.059 4.017 3.960 -0.003 0.000 0.219 54 G HA3 0.059 4.017 3.960 -0.003 0.000 0.219 54 G C 1.504 176.370 174.900 -0.057 0.000 1.127 54 G CA 1.149 46.170 45.100 -0.130 0.000 0.766 54 G HN 0.818 nan 8.290 nan 0.000 0.552 55 A N -0.528 122.288 122.820 -0.007 0.000 2.206 55 A HA 0.455 4.773 4.320 -0.003 0.000 0.211 55 A C 2.006 179.537 177.584 -0.087 0.000 1.158 55 A CA 1.435 53.472 52.037 -0.000 0.000 0.761 55 A CB -0.327 18.733 19.000 0.100 0.000 0.801 55 A HN 1.556 nan 8.150 nan 0.000 0.473 56 G N -2.003 106.744 108.800 -0.087 0.000 2.184 56 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.206 56 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.206 56 G C 0.040 174.831 174.900 -0.182 0.000 0.995 56 G CA 0.198 45.210 45.100 -0.146 0.000 0.651 56 G HN 0.699 nan 8.290 nan 0.000 0.511 57 H N 0.200 119.261 119.070 -0.014 0.000 2.546 57 H HA 0.563 5.117 4.556 -0.003 0.000 0.365 57 H C 0.596 175.931 175.328 0.012 0.000 1.220 57 H CA 0.314 56.367 56.048 0.008 0.000 1.386 57 H CB 0.741 30.512 29.762 0.015 0.000 1.510 57 H HN 0.255 nan 8.280 nan 0.000 0.591 58 Q N 2.329 122.239 119.800 0.183 0.000 2.349 58 Q HA 0.348 4.686 4.340 -0.003 0.000 0.254 58 Q C -1.170 174.950 176.000 0.200 0.000 0.980 58 Q CA -0.806 55.058 55.803 0.101 0.000 0.924 58 Q CB 0.493 29.221 28.738 -0.018 0.000 1.209 58 Q HN 0.527 nan 8.270 nan 0.000 0.445 59 V N 1.548 121.539 119.914 0.128 0.000 2.581 59 V HA 0.741 4.859 4.120 -0.003 0.000 0.303 59 V C -0.589 175.560 176.094 0.090 0.000 1.041 59 V CA -0.402 61.967 62.300 0.115 0.000 0.907 59 V CB 2.003 33.856 31.823 0.050 0.000 0.994 59 V HN 0.682 nan 8.190 nan 0.000 0.442 60 T N 4.200 118.785 114.554 0.052 0.000 2.864 60 T HA 0.553 4.902 4.350 -0.003 0.000 0.299 60 T C -0.521 174.070 174.700 -0.182 0.000 1.011 60 T CA -0.319 61.739 62.100 -0.070 0.000 0.975 60 T CB 1.266 70.115 68.868 -0.032 0.000 0.962 60 T HN 0.736 nan 8.240 nan 0.000 0.448 61 V N 5.375 125.160 119.914 -0.215 0.000 2.394 61 V HA 0.478 4.596 4.120 -0.003 0.000 0.282 61 V C -0.203 175.682 176.094 -0.348 0.000 1.031 61 V CA -0.788 61.380 62.300 -0.220 0.000 0.881 61 V CB 1.163 32.900 31.823 -0.142 0.000 0.982 61 V HN 0.730 nan 8.190 nan 0.000 0.451 62 L N 4.416 125.436 121.223 -0.338 0.000 2.294 62 L HA 0.616 4.954 4.340 -0.003 0.000 0.283 62 L C -0.295 176.408 176.870 -0.278 0.000 1.015 62 L CA -0.427 54.172 54.840 -0.402 0.000 0.831 62 L CB 1.595 43.365 42.059 -0.481 0.000 1.217 62 L HN 0.608 nan 8.230 nan 0.000 0.420 63 E N 2.276 122.313 120.200 -0.273 0.000 2.158 63 E HA 0.503 4.852 4.350 -0.003 0.000 0.271 63 E C 0.377 176.887 176.600 -0.150 0.000 0.911 63 E CA -0.306 55.981 56.400 -0.189 0.000 0.767 63 E CB 2.063 31.667 29.700 -0.160 0.000 1.120 63 E HN 0.561 nan 8.360 nan 0.000 0.405 64 A N 3.663 126.341 122.820 -0.235 0.000 1.933 64 A HA -0.029 4.289 4.320 -0.003 0.000 0.218 64 A C 1.287 178.674 177.584 -0.328 0.000 1.175 64 A CA 1.485 53.344 52.037 -0.296 0.000 0.628 64 A CB -0.722 18.000 19.000 -0.464 0.000 0.814 64 A HN 0.699 nan 8.150 nan 0.000 0.444 65 S N -0.240 115.192 115.700 -0.448 0.000 2.652 65 S HA 0.255 4.724 4.470 -0.003 0.000 0.267 65 S C 0.809 175.418 174.600 0.015 0.000 1.201 65 S CA 0.266 58.359 58.200 -0.179 0.000 0.996 65 S CB 0.493 63.610 63.200 -0.138 0.000 1.054 65 S HN 0.476 nan 8.310 nan 0.000 0.561 66 E N 0.227 120.404 120.200 -0.039 0.000 2.479 66 E HA 0.081 4.429 4.350 -0.003 0.000 0.193 66 E C 0.423 176.641 176.600 -0.635 0.000 1.049 66 E CA -0.198 56.093 56.400 -0.182 0.000 0.870 66 E CB -0.242 29.375 29.700 -0.137 0.000 0.944 66 E HN 0.754 nan 8.360 nan 0.000 0.492 67 R N -0.010 120.198 120.500 -0.486 0.000 2.799 67 R HA 0.625 4.964 4.340 -0.003 0.000 0.270 67 R C -3.073 173.104 176.300 -0.206 0.000 1.010 67 R CA -1.884 53.828 56.100 -0.646 0.000 0.916 67 R CB 1.450 31.543 30.300 -0.346 0.000 1.228 67 R HN -0.212 nan 8.270 nan 0.000 0.469 68 P HA 0.291 nan 4.420 nan 0.000 0.287 68 P C 0.062 177.347 177.300 -0.025 0.000 1.270 68 P CA 0.266 63.373 63.100 0.011 0.000 0.844 68 P CB 1.858 33.513 31.700 -0.075 0.000 1.068 69 G N 0.116 108.918 108.800 0.004 0.000 2.428 69 G HA2 -0.011 3.948 3.960 -0.003 0.000 0.199 69 G HA3 -0.011 3.948 3.960 -0.003 0.000 0.199 69 G C 0.700 175.615 174.900 0.024 0.000 1.005 69 G CA 0.396 45.499 45.100 0.005 0.000 0.671 69 G HN 0.906 nan 8.290 nan 0.000 0.485 70 G N 0.570 109.399 108.800 0.047 0.000 2.634 70 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.318 70 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.318 70 G C 0.984 175.956 174.900 0.122 0.000 1.207 70 G CA 1.509 46.658 45.100 0.081 0.000 0.987 70 G HN 1.094 nan 8.290 nan 0.000 0.547 71 R N -0.178 120.320 120.500 -0.002 0.000 2.280 71 R HA 0.216 4.554 4.340 -0.003 0.000 0.207 71 R C 0.812 177.011 176.300 -0.169 0.000 1.043 71 R CA 0.607 56.553 56.100 -0.257 0.000 1.006 71 R CB -0.035 29.945 30.300 -0.534 0.000 0.885 71 R HN 0.245 nan 8.270 nan 0.000 0.467 72 V N 2.278 122.168 119.914 -0.041 0.000 2.356 72 V HA 0.174 4.292 4.120 -0.003 0.000 0.258 72 V C 0.089 176.226 176.094 0.073 0.000 1.065 72 V CA -0.026 62.273 62.300 -0.003 0.000 0.935 72 V CB 0.450 32.267 31.823 -0.010 0.000 1.061 72 V HN 0.156 nan 8.190 nan 0.000 0.484 73 R N 3.080 123.670 120.500 0.150 0.000 2.621 73 R HA 0.652 4.990 4.340 -0.003 0.000 0.284 73 R C -1.120 175.263 176.300 0.138 0.000 0.998 73 R CA -0.398 55.802 56.100 0.167 0.000 0.895 73 R CB 2.234 32.715 30.300 0.301 0.000 1.195 73 R HN 0.597 nan 8.270 nan 0.000 0.450 74 T N 3.318 117.913 114.554 0.067 0.000 2.841 74 T HA 0.204 4.553 4.350 -0.003 0.000 0.285 74 T C -1.444 173.286 174.700 0.050 0.000 0.991 74 T CA -0.416 61.721 62.100 0.063 0.000 0.966 74 T CB 0.727 69.572 68.868 -0.038 0.000 0.962 74 T HN 0.440 nan 8.240 nan 0.000 0.438 75 Y N 3.713 123.982 120.300 -0.051 0.000 2.316 75 Y HA 0.548 5.096 4.550 -0.003 0.000 0.331 75 Y C 0.334 176.142 175.900 -0.153 0.000 1.083 75 Y CA -0.408 57.622 58.100 -0.116 0.000 1.206 75 Y CB 0.548 38.918 38.460 -0.151 0.000 1.195 75 Y HN 0.475 nan 8.280 nan 0.000 0.497 76 R N 4.443 124.512 120.500 -0.718 0.000 2.750 76 R HA 0.274 4.612 4.340 -0.003 0.000 0.281 76 R C -1.370 174.396 176.300 -0.890 0.000 0.972 76 R CA -1.035 54.690 56.100 -0.625 0.000 0.912 76 R CB 1.803 31.885 30.300 -0.363 0.000 1.187 76 R HN 0.798 nan 8.270 nan 0.000 0.464 77 N N 1.097 119.272 118.700 -0.875 0.000 2.762 77 N HA 0.055 4.794 4.740 -0.003 0.000 0.252 77 N C -0.104 175.100 175.510 -0.510 0.000 1.269 77 N CA -0.042 52.561 53.050 -0.746 0.000 0.799 77 N CB 0.898 38.772 38.487 -1.022 0.000 1.173 77 N HN 0.478 nan 8.380 nan 0.000 0.516 78 E N 0.954 120.955 120.200 -0.331 0.000 2.065 78 E HA -0.259 4.090 4.350 -0.003 0.000 0.201 78 E C 0.964 177.481 176.600 -0.139 0.000 1.016 78 E CA 1.791 58.071 56.400 -0.201 0.000 0.818 78 E CB 0.174 29.785 29.700 -0.148 0.000 0.749 78 E HN 0.635 nan 8.360 nan 0.000 0.453 79 E N -0.364 119.765 120.200 -0.118 0.000 2.110 79 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 79 E C 1.842 178.435 176.600 -0.011 0.000 0.988 79 E CA 0.966 57.335 56.400 -0.051 0.000 0.804 79 E CB -0.120 29.558 29.700 -0.037 0.000 0.745 79 E HN 0.277 nan 8.360 nan 0.000 0.458 80 A N 0.533 123.338 122.820 -0.025 0.000 2.169 80 A HA 0.221 4.540 4.320 -0.003 0.000 0.212 80 A C 1.698 179.368 177.584 0.144 0.000 1.153 80 A CA 0.735 52.850 52.037 0.130 0.000 0.756 80 A CB -0.338 18.858 19.000 0.325 0.000 0.813 80 A HN 0.311 nan 8.150 nan 0.000 0.471 81 G N -1.259 107.513 108.800 -0.047 0.000 2.225 81 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.264 81 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.264 81 G C -0.106 174.661 174.900 -0.223 0.000 1.060 81 G CA 0.442 45.511 45.100 -0.052 0.000 0.833 81 G HN 1.377 nan 8.290 nan 0.000 0.498 82 W N -1.616 119.382 121.300 -0.504 0.000 3.025 82 W HA 0.734 5.392 4.660 -0.003 0.000 0.343 82 W C -0.751 175.496 176.519 -0.453 0.000 1.246 82 W CA -1.605 55.050 57.345 -1.150 0.000 1.178 82 W CB 0.631 29.459 29.460 -1.052 0.000 1.463 82 W HN 0.562 nan 8.180 nan 0.000 0.578 83 Y N -0.212 120.077 120.300 -0.018 0.000 2.644 83 Y HA 0.881 5.429 4.550 -0.003 0.000 0.338 83 Y C -1.552 174.676 175.900 0.547 0.000 1.119 83 Y CA -1.918 56.278 58.100 0.159 0.000 1.060 83 Y CB 1.249 39.764 38.460 0.092 0.000 1.294 83 Y HN 0.839 nan 8.280 nan 0.000 0.472 84 A N 2.181 125.383 122.820 0.636 0.000 2.437 84 A HA 0.500 4.819 4.320 -0.003 0.000 0.293 84 A C -1.787 175.966 177.584 0.281 0.000 1.038 84 A CA -1.034 51.228 52.037 0.376 0.000 0.708 84 A CB 0.867 19.792 19.000 -0.124 0.000 1.251 84 A HN 0.719 nan 8.150 nan 0.000 0.409 85 N N 2.799 121.740 118.700 0.401 0.000 2.401 85 N HA 0.212 4.950 4.740 -0.003 0.000 0.255 85 N C 1.019 176.697 175.510 0.279 0.000 1.110 85 N CA -0.117 53.112 53.050 0.298 0.000 0.949 85 N CB 1.205 39.877 38.487 0.309 0.000 1.110 85 N HN 0.663 nan 8.380 nan 0.000 0.490 86 L N 0.650 122.007 121.223 0.224 0.000 2.179 86 L HA 0.067 4.406 4.340 -0.003 0.000 0.208 86 L C 1.763 179.000 176.870 0.612 0.000 1.096 86 L CA 0.772 55.825 54.840 0.355 0.000 0.779 86 L CB -0.156 42.035 42.059 0.221 0.000 0.922 86 L HN 0.495 nan 8.230 nan 0.000 0.443 87 G N -0.530 108.528 108.800 0.430 0.000 3.157 87 G HA2 0.268 4.226 3.960 -0.003 0.000 0.206 87 G HA3 0.268 4.226 3.960 -0.003 0.000 0.206 87 G C -2.341 172.519 174.900 -0.067 0.000 1.903 87 G CA -0.249 44.922 45.100 0.118 0.000 0.771 87 G HN 0.003 nan 8.290 nan 0.000 0.750 88 P HA 0.163 nan 4.420 nan 0.000 0.266 88 P C 0.360 177.619 177.300 -0.070 0.000 1.193 88 P CA 0.894 63.920 63.100 -0.124 0.000 0.770 88 P CB 0.651 32.305 31.700 -0.077 0.000 0.836 89 M N 1.096 120.611 119.600 -0.141 0.000 2.109 89 M HA 0.262 4.740 4.480 -0.003 0.000 0.372 89 M C -0.146 175.982 176.300 -0.287 0.000 0.840 89 M CA -0.085 55.138 55.300 -0.129 0.000 1.128 89 M CB 0.909 33.408 32.600 -0.167 0.000 2.136 89 M HN 0.103 nan 8.290 nan 0.000 0.723 90 R N 1.115 121.438 120.500 -0.295 0.000 2.707 90 R HA 0.833 5.172 4.340 -0.003 0.000 0.272 90 R C -1.908 174.492 176.300 0.167 0.000 1.011 90 R CA -0.867 55.098 56.100 -0.226 0.000 0.893 90 R CB 1.863 31.755 30.300 -0.680 0.000 1.233 90 R HN 0.236 nan 8.270 nan 0.000 0.464 91 L N 1.546 122.894 121.223 0.208 0.000 2.406 91 L HA 0.503 4.841 4.340 -0.003 0.000 0.272 91 L C -2.530 174.251 176.870 -0.148 0.000 0.980 91 L CA -2.531 52.401 54.840 0.153 0.000 0.831 91 L CB 2.565 44.703 42.059 0.131 0.000 1.253 91 L HN 0.393 nan 8.230 nan 0.000 0.406 92 P HA 0.020 nan 4.420 nan 0.000 0.268 92 P C 0.441 177.355 177.300 -0.642 0.000 1.205 92 P CA -0.118 62.278 63.100 -1.173 0.000 0.771 92 P CB 0.871 31.642 31.700 -1.548 0.000 0.858 93 E N 3.280 123.153 120.200 -0.545 0.000 2.160 93 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 93 E C 1.547 178.022 176.600 -0.207 0.000 0.991 93 E CA 1.205 57.441 56.400 -0.273 0.000 0.810 93 E CB -0.054 29.516 29.700 -0.217 0.000 0.742 93 E HN 0.316 nan 8.360 nan 0.000 0.466 94 K N 0.027 120.249 120.400 -0.296 0.000 2.442 94 K HA -0.110 4.208 4.320 -0.003 0.000 0.198 94 K C -0.041 176.558 176.600 -0.001 0.000 1.042 94 K CA 0.608 56.790 56.287 -0.175 0.000 0.958 94 K CB -0.114 32.239 32.500 -0.245 0.000 0.766 94 K HN 0.296 nan 8.250 nan 0.000 0.474 95 H N 1.459 120.439 119.070 -0.150 0.000 3.014 95 H HA 0.121 4.675 4.556 -0.003 0.000 0.266 95 H C 0.573 175.938 175.328 0.062 0.000 1.455 95 H CA -0.952 55.078 56.048 -0.031 0.000 1.402 95 H CB 0.645 30.370 29.762 -0.062 0.000 1.626 95 H HN 0.138 nan 8.280 nan 0.000 0.520 96 R N 2.177 122.835 120.500 0.264 0.000 2.092 96 R HA -0.093 4.246 4.340 -0.003 0.000 0.231 96 R C 1.735 178.072 176.300 0.062 0.000 1.119 96 R CA 0.674 56.865 56.100 0.151 0.000 0.970 96 R CB -0.332 30.074 30.300 0.176 0.000 0.864 96 R HN 0.564 nan 8.270 nan 0.000 0.440 97 I N 0.663 121.275 120.570 0.069 0.000 2.163 97 I HA -0.221 3.947 4.170 -0.003 0.000 0.240 97 I C 2.574 178.754 176.117 0.105 0.000 1.081 97 I CA 1.135 62.433 61.300 -0.004 0.000 1.353 97 I CB -0.419 37.568 38.000 -0.022 0.000 1.054 97 I HN -0.048 nan 8.210 nan 0.000 0.407 98 V N 1.220 121.228 119.914 0.157 0.000 2.407 98 V HA -0.280 3.839 4.120 -0.003 0.000 0.248 98 V C 2.597 178.783 176.094 0.153 0.000 1.055 98 V CA 1.908 64.325 62.300 0.195 0.000 1.049 98 V CB -0.482 31.448 31.823 0.178 0.000 0.662 98 V HN 0.344 nan 8.190 nan 0.000 0.455 99 R N -0.268 120.292 120.500 0.100 0.000 2.115 99 R HA -0.172 4.167 4.340 -0.003 0.000 0.230 99 R C 2.256 178.551 176.300 -0.010 0.000 1.111 99 R CA 1.603 57.735 56.100 0.053 0.000 0.976 99 R CB -0.293 30.030 30.300 0.038 0.000 0.870 99 R HN 0.645 nan 8.270 nan 0.000 0.445 100 E N 0.187 120.341 120.200 -0.075 0.000 2.077 100 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 100 E C 1.386 177.799 176.600 -0.312 0.000 0.989 100 E CA 1.595 57.866 56.400 -0.215 0.000 0.800 100 E CB -0.293 29.212 29.700 -0.326 0.000 0.746 100 E HN 0.419 nan 8.360 nan 0.000 0.452 101 Y N 0.051 120.256 120.300 -0.157 0.000 2.242 101 Y HA -0.055 4.493 4.550 -0.002 0.000 0.291 101 Y C 2.265 178.046 175.900 -0.199 0.000 1.137 101 Y CA 1.205 59.128 58.100 -0.295 0.000 1.181 101 Y CB -0.085 38.302 38.460 -0.121 0.000 0.989 101 Y HN 0.054 nan 8.280 nan 0.000 0.527 102 I N -0.150 120.496 120.570 0.127 0.000 2.208 102 I HA -0.348 3.821 4.170 -0.003 0.000 0.245 102 I C 2.713 178.868 176.117 0.063 0.000 1.097 102 I CA 1.477 62.865 61.300 0.146 0.000 1.363 102 I CB -0.337 37.731 38.000 0.114 0.000 1.051 102 I HN 0.175 nan 8.210 nan 0.000 0.413 103 R N 1.518 122.005 120.500 -0.022 0.000 2.075 103 R HA -0.203 4.135 4.340 -0.003 0.000 0.232 103 R C 2.326 178.568 176.300 -0.096 0.000 1.126 103 R CA 1.559 57.632 56.100 -0.045 0.000 0.963 103 R CB -0.213 30.047 30.300 -0.066 0.000 0.858 103 R HN 0.219 nan 8.270 nan 0.000 0.435 104 K N -0.218 120.038 120.400 -0.240 0.000 2.103 104 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 104 K C 0.939 177.372 176.600 -0.279 0.000 1.048 104 K CA 1.434 57.509 56.287 -0.353 0.000 0.930 104 K CB -0.066 32.050 32.500 -0.641 0.000 0.716 104 K HN 0.157 nan 8.250 nan 0.000 0.444 105 F N 1.681 121.656 119.950 0.042 0.000 2.664 105 F HA 0.109 4.635 4.527 -0.002 0.000 0.301 105 F C -0.120 175.699 175.800 0.031 0.000 1.126 105 F CA -0.278 57.747 58.000 0.041 0.000 1.373 105 F CB -0.014 39.007 39.000 0.036 0.000 1.042 105 F HN 0.056 nan 8.300 nan 0.000 0.535 106 D N 0.972 121.454 120.400 0.136 0.000 2.751 106 D HA -0.213 4.425 4.640 -0.003 0.000 0.233 106 D C -0.061 176.298 176.300 0.100 0.000 1.149 106 D CA 0.630 54.687 54.000 0.095 0.000 0.682 106 D CB -1.317 39.535 40.800 0.086 0.000 1.068 106 D HN 0.262 nan 8.370 nan 0.000 0.429 107 L N -0.324 120.968 121.223 0.115 0.000 2.399 107 L HA 0.477 4.816 4.340 -0.003 0.000 0.265 107 L C 1.141 178.055 176.870 0.073 0.000 1.089 107 L CA -0.768 54.130 54.840 0.096 0.000 0.802 107 L CB 0.887 43.017 42.059 0.118 0.000 1.180 107 L HN -0.235 nan 8.230 nan 0.000 0.454 108 R N 1.810 122.349 120.500 0.064 0.000 2.668 108 R HA 0.696 5.034 4.340 -0.003 0.000 0.279 108 R C -0.833 175.509 176.300 0.070 0.000 0.976 108 R CA -0.795 55.342 56.100 0.061 0.000 0.978 108 R CB 1.363 31.698 30.300 0.058 0.000 1.133 108 R HN 0.475 nan 8.270 nan 0.000 0.484 109 L N 1.203 122.469 121.223 0.072 0.000 2.334 109 L HA 0.488 4.826 4.340 -0.003 0.000 0.273 109 L C -0.205 176.723 176.870 0.098 0.000 1.013 109 L CA -0.963 53.929 54.840 0.088 0.000 0.816 109 L CB 1.830 43.936 42.059 0.079 0.000 1.278 109 L HN 0.546 nan 8.230 nan 0.000 0.431 110 N N 0.633 119.411 118.700 0.130 0.000 2.310 110 N HA 0.143 4.881 4.740 -0.003 0.000 0.292 110 N C -0.951 174.665 175.510 0.176 0.000 1.049 110 N CA -0.636 52.498 53.050 0.140 0.000 0.849 110 N CB 1.936 40.518 38.487 0.158 0.000 1.532 110 N HN 0.575 nan 8.380 nan 0.000 0.479 111 E N 2.845 123.133 120.200 0.147 0.000 2.465 111 E HA 0.001 4.349 4.350 -0.003 0.000 0.260 111 E C -1.146 175.587 176.600 0.223 0.000 0.980 111 E CA 0.093 56.598 56.400 0.174 0.000 0.927 111 E CB 0.338 30.109 29.700 0.118 0.000 0.934 111 E HN 0.464 nan 8.360 nan 0.000 0.459 112 F N 4.507 124.544 119.950 0.146 0.000 2.361 112 F HA 0.229 4.755 4.527 -0.003 0.000 0.364 112 F C -0.107 175.763 175.800 0.117 0.000 1.117 112 F CA -0.616 57.469 58.000 0.142 0.000 1.071 112 F CB 1.262 40.358 39.000 0.160 0.000 1.188 112 F HN 0.354 nan 8.300 nan 0.000 0.464 113 S N 4.756 120.371 115.700 -0.142 0.000 2.510 113 S HA 0.080 4.549 4.470 -0.003 0.000 0.279 113 S C 0.926 175.535 174.600 0.015 0.000 1.284 113 S CA -0.530 57.648 58.200 -0.037 0.000 1.059 113 S CB 0.849 63.997 63.200 -0.086 0.000 0.901 113 S HN 0.818 nan 8.310 nan 0.000 0.491 114 Q N 2.385 122.242 119.800 0.094 0.000 2.331 114 Q HA 0.104 4.443 4.340 -0.003 0.000 0.203 114 Q C 0.289 176.319 176.000 0.049 0.000 0.944 114 Q CA 0.859 56.707 55.803 0.074 0.000 0.892 114 Q CB 0.052 28.773 28.738 -0.027 0.000 0.983 114 Q HN 0.966 nan 8.270 nan 0.000 0.482 115 E N -1.049 119.160 120.200 0.015 0.000 2.401 115 E HA 0.479 4.828 4.350 -0.003 0.000 0.280 115 E C -1.450 175.129 176.600 -0.035 0.000 1.039 115 E CA -0.827 55.564 56.400 -0.015 0.000 0.814 115 E CB 1.022 30.724 29.700 0.003 0.000 1.275 115 E HN -0.047 nan 8.360 nan 0.000 0.448 116 N N 0.468 119.128 118.700 -0.067 0.000 2.500 116 N HA 0.184 4.923 4.740 -0.003 0.000 0.291 116 N C -0.634 174.804 175.510 -0.120 0.000 1.092 116 N CA -0.474 52.524 53.050 -0.087 0.000 0.890 116 N CB 1.351 39.770 38.487 -0.115 0.000 1.466 116 N HN 0.519 nan 8.380 nan 0.000 0.507 117 D N 1.905 122.248 120.400 -0.095 0.000 2.265 117 D HA -0.126 4.513 4.640 -0.003 0.000 0.208 117 D C 0.480 176.660 176.300 -0.200 0.000 0.977 117 D CA 1.350 55.287 54.000 -0.105 0.000 0.871 117 D CB 0.061 40.820 40.800 -0.068 0.000 0.925 117 D HN 0.620 nan 8.370 nan 0.000 0.485 118 N N -0.077 118.479 118.700 -0.239 0.000 2.467 118 N HA 0.109 4.847 4.740 -0.003 0.000 0.184 118 N C 0.664 175.815 175.510 -0.597 0.000 1.106 118 N CA 0.049 52.879 53.050 -0.368 0.000 0.892 118 N CB 0.386 38.719 38.487 -0.257 0.000 0.969 118 N HN 0.057 nan 8.380 nan 0.000 0.454 119 A N 0.292 122.827 122.820 -0.476 0.000 2.251 119 A HA 0.433 4.752 4.320 -0.003 0.000 0.278 119 A C -0.732 176.485 177.584 -0.612 0.000 1.206 119 A CA -0.096 51.649 52.037 -0.487 0.000 0.822 119 A CB 0.209 19.074 19.000 -0.224 0.000 1.187 119 A HN 0.261 nan 8.150 nan 0.000 0.504 120 W N -2.850 118.369 121.300 -0.134 0.000 2.799 120 W HA 0.618 5.277 4.660 -0.002 0.000 0.349 120 W C -1.258 175.166 176.519 -0.158 0.000 1.100 120 W CA -0.173 57.115 57.345 -0.096 0.000 1.174 120 W CB 1.129 30.535 29.460 -0.089 0.000 1.427 120 W HN 0.523 nan 8.180 nan 0.000 0.547 121 Y N 1.448 121.949 120.300 0.336 0.000 2.350 121 Y HA 0.452 5.000 4.550 -0.003 0.000 0.338 121 Y C -0.883 175.165 175.900 0.247 0.000 0.961 121 Y CA -0.982 57.240 58.100 0.204 0.000 1.100 121 Y CB 1.430 39.970 38.460 0.134 0.000 1.179 121 Y HN 0.232 nan 8.280 nan 0.000 0.454 122 F N 6.119 126.173 119.950 0.174 0.000 2.676 122 F HA 0.559 5.084 4.527 -0.003 0.000 0.371 122 F C -1.739 174.085 175.800 0.040 0.000 1.141 122 F CA -0.833 57.205 58.000 0.065 0.000 1.133 122 F CB 0.247 39.235 39.000 -0.020 0.000 1.376 122 F HN 0.224 nan 8.300 nan 0.000 0.491 123 I N 5.268 125.696 120.570 -0.237 0.000 2.465 123 I HA 0.263 4.431 4.170 -0.003 0.000 0.291 123 I C 0.195 176.108 176.117 -0.340 0.000 1.014 123 I CA -0.923 60.261 61.300 -0.193 0.000 1.093 123 I CB 1.879 39.854 38.000 -0.041 0.000 1.267 123 I HN 0.494 nan 8.210 nan 0.000 0.431 124 K N 4.460 124.686 120.400 -0.291 0.000 3.077 124 K HA -0.264 4.055 4.320 -0.003 0.000 0.264 124 K C 0.119 176.512 176.600 -0.346 0.000 1.008 124 K CA 0.917 57.040 56.287 -0.273 0.000 0.740 124 K CB -1.224 31.117 32.500 -0.266 0.000 1.273 124 K HN 0.847 nan 8.250 nan 0.000 0.477 125 N N -1.324 117.041 118.700 -0.558 0.000 2.753 125 N HA -0.212 4.527 4.740 -0.003 0.000 0.251 125 N C -0.536 174.614 175.510 -0.600 0.000 1.097 125 N CA 1.182 53.846 53.050 -0.643 0.000 0.786 125 N CB -0.693 37.658 38.487 -0.226 0.000 1.137 125 N HN 0.399 nan 8.380 nan 0.000 0.566 126 I N 0.738 120.946 120.570 -0.604 0.000 2.354 126 I HA 0.248 4.416 4.170 -0.003 0.000 0.292 126 I C 0.477 176.430 176.117 -0.273 0.000 0.989 126 I CA -0.546 60.560 61.300 -0.324 0.000 1.188 126 I CB 1.553 39.426 38.000 -0.212 0.000 1.342 126 I HN 0.071 nan 8.210 nan 0.000 0.457 127 R N 6.737 127.211 120.500 -0.044 0.000 2.310 127 R HA 0.478 4.817 4.340 -0.003 0.000 0.324 127 R C -1.224 175.233 176.300 0.263 0.000 0.955 127 R CA -0.608 55.602 56.100 0.182 0.000 0.830 127 R CB 0.794 31.222 30.300 0.214 0.000 1.154 127 R HN 0.475 nan 8.270 nan 0.000 0.458 128 K N 3.090 123.725 120.400 0.392 0.000 2.508 128 K HA 0.338 4.656 4.320 -0.003 0.000 0.260 128 K C -0.872 175.993 176.600 0.441 0.000 0.949 128 K CA -1.057 55.455 56.287 0.375 0.000 0.834 128 K CB 1.890 34.511 32.500 0.201 0.000 1.365 128 K HN 0.402 nan 8.250 nan 0.000 0.437 129 K N 1.185 121.700 120.400 0.192 0.000 2.355 129 K HA 0.089 4.408 4.320 -0.003 0.000 0.270 129 K C 1.313 177.955 176.600 0.071 0.000 1.003 129 K CA -0.030 56.176 56.287 -0.134 0.000 0.957 129 K CB 0.893 33.241 32.500 -0.253 0.000 0.939 129 K HN 0.268 nan 8.250 nan 0.000 0.482 130 V N 2.515 122.427 119.914 -0.004 0.000 2.392 130 V HA -0.244 3.875 4.120 -0.003 0.000 0.249 130 V C 2.246 178.419 176.094 0.132 0.000 1.059 130 V CA 2.474 64.872 62.300 0.163 0.000 1.051 130 V CB -0.701 31.085 31.823 -0.061 0.000 0.658 130 V HN 1.030 nan 8.190 nan 0.000 0.455 131 G N -0.577 108.227 108.800 0.005 0.000 2.418 131 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 131 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 131 G C 1.433 176.347 174.900 0.023 0.000 1.158 131 G CA 0.912 46.013 45.100 0.002 0.000 0.771 131 G HN 0.592 nan 8.290 nan 0.000 0.545 132 E N -0.038 120.178 120.200 0.026 0.000 2.051 132 E HA -0.085 4.264 4.350 -0.003 0.000 0.192 132 E C 2.709 179.327 176.600 0.029 0.000 0.991 132 E CA 1.027 57.445 56.400 0.030 0.000 0.799 132 E CB -0.196 29.530 29.700 0.044 0.000 0.748 132 E HN 0.294 nan 8.360 nan 0.000 0.449 133 V N 1.698 121.638 119.914 0.043 0.000 2.490 133 V HA -0.252 3.866 4.120 -0.003 0.000 0.250 133 V C 2.084 178.170 176.094 -0.014 0.000 1.061 133 V CA 1.682 63.960 62.300 -0.037 0.000 1.064 133 V CB -0.404 31.282 31.823 -0.229 0.000 0.670 133 V HN 0.193 nan 8.190 nan 0.000 0.461 134 K N 0.009 120.435 120.400 0.043 0.000 2.097 134 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 134 K C 2.217 178.828 176.600 0.018 0.000 1.049 134 K CA 1.372 57.682 56.287 0.039 0.000 0.933 134 K CB -0.161 32.371 32.500 0.053 0.000 0.717 134 K HN 0.440 nan 8.250 nan 0.000 0.442 135 K N 0.037 120.446 120.400 0.015 0.000 2.167 135 K HA -0.070 4.249 4.320 -0.003 0.000 0.203 135 K C 0.298 176.901 176.600 0.005 0.000 1.052 135 K CA 0.830 57.122 56.287 0.010 0.000 0.956 135 K CB 0.202 32.708 32.500 0.009 0.000 0.735 135 K HN -0.004 nan 8.250 nan 0.000 0.451 136 D N -0.310 120.090 120.400 0.001 0.000 2.405 136 D HA 0.172 4.811 4.640 -0.003 0.000 0.264 136 D C -2.348 173.943 176.300 -0.016 0.000 1.240 136 D CA -2.315 51.683 54.000 -0.003 0.000 0.893 136 D CB 1.408 42.209 40.800 0.000 0.000 1.198 136 D HN -0.238 nan 8.370 nan 0.000 0.514 137 P HA -0.037 nan 4.420 nan 0.000 0.218 137 P C 1.426 178.725 177.300 -0.002 0.000 1.146 137 P CA 0.982 64.065 63.100 -0.029 0.000 0.813 137 P CB 0.313 32.003 31.700 -0.017 0.000 0.778 138 G N -0.763 108.041 108.800 0.007 0.000 2.535 138 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 138 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 138 G C 1.287 176.187 174.900 -0.001 0.000 1.122 138 G CA 0.156 45.266 45.100 0.016 0.000 0.769 138 G HN 0.170 nan 8.290 nan 0.000 0.549 139 L N 0.273 121.487 121.223 -0.015 0.000 2.127 139 L HA 0.062 4.400 4.340 -0.003 0.000 0.211 139 L C 2.533 179.372 176.870 -0.052 0.000 1.089 139 L CA 1.125 55.948 54.840 -0.028 0.000 0.757 139 L CB -0.325 41.720 42.059 -0.023 0.000 0.899 139 L HN 0.229 nan 8.230 nan 0.000 0.434 140 L N -0.675 120.519 121.223 -0.048 0.000 2.612 140 L HA -0.003 4.335 4.340 -0.003 0.000 0.230 140 L C 0.685 177.427 176.870 -0.214 0.000 1.140 140 L CA -0.025 54.755 54.840 -0.100 0.000 0.896 140 L CB -0.374 41.697 42.059 0.020 0.000 1.065 140 L HN 0.241 nan 8.230 nan 0.000 0.447 141 K N -0.378 119.956 120.400 -0.109 0.000 3.071 141 K HA -0.235 4.083 4.320 -0.003 0.000 0.262 141 K C -0.782 175.723 176.600 -0.158 0.000 0.977 141 K CA 0.649 56.864 56.287 -0.120 0.000 0.721 141 K CB -2.034 30.379 32.500 -0.145 0.000 1.293 141 K HN 0.224 nan 8.250 nan 0.000 0.475 142 Y N 0.659 120.936 120.300 -0.038 0.000 2.335 142 Y HA 0.155 4.704 4.550 -0.002 0.000 0.331 142 Y C -1.628 174.263 175.900 -0.016 0.000 1.094 142 Y CA -2.332 55.755 58.100 -0.023 0.000 1.253 142 Y CB 0.544 38.994 38.460 -0.016 0.000 1.203 142 Y HN -0.008 nan 8.280 nan 0.000 0.508 143 P HA 0.030 nan 4.420 nan 0.000 0.266 143 P C -0.826 176.519 177.300 0.075 0.000 1.419 143 P CA 0.013 63.153 63.100 0.067 0.000 1.112 143 P CB -0.212 31.513 31.700 0.041 0.000 1.438 144 V N 0.528 120.481 119.914 0.065 0.000 3.093 144 V HA 0.523 4.641 4.120 -0.003 0.000 0.320 144 V C 0.298 176.407 176.094 0.026 0.000 1.093 144 V CA -1.204 61.123 62.300 0.046 0.000 1.016 144 V CB 1.674 33.523 31.823 0.044 0.000 1.096 144 V HN 0.115 nan 8.190 nan 0.000 0.452 145 K N 1.729 122.138 120.400 0.016 0.000 2.168 145 K HA 0.322 4.640 4.320 -0.003 0.000 0.258 145 K C -1.869 174.736 176.600 0.009 0.000 1.010 145 K CA -1.218 55.074 56.287 0.009 0.000 0.929 145 K CB 0.686 33.187 32.500 0.002 0.000 0.998 145 K HN 0.437 nan 8.250 nan 0.000 0.479 146 P HA -0.231 nan 4.420 nan 0.000 0.216 146 P C 1.114 178.417 177.300 0.005 0.000 1.150 146 P CA 1.499 64.602 63.100 0.006 0.000 0.843 146 P CB 0.146 31.848 31.700 0.003 0.000 0.787 147 S N -1.091 114.611 115.700 0.003 0.000 2.481 147 S HA -0.090 4.378 4.470 -0.003 0.000 0.231 147 S C 1.615 176.218 174.600 0.005 0.000 0.996 147 S CA 0.865 59.067 58.200 0.003 0.000 0.942 147 S CB -0.871 62.329 63.200 -0.000 0.000 0.768 147 S HN 0.279 nan 8.310 nan 0.000 0.520 148 E N 1.299 121.504 120.200 0.007 0.000 2.415 148 E HA 0.369 4.718 4.350 -0.003 0.000 0.197 148 E C 0.788 177.395 176.600 0.012 0.000 1.007 148 E CA 0.142 56.548 56.400 0.009 0.000 0.890 148 E CB 0.094 29.800 29.700 0.009 0.000 0.891 148 E HN 0.637 nan 8.360 nan 0.000 0.496 149 A N 0.861 123.689 122.820 0.013 0.000 2.561 149 A HA 0.313 4.631 4.320 -0.003 0.000 0.234 149 A C 1.390 178.981 177.584 0.012 0.000 1.055 149 A CA 0.897 52.942 52.037 0.014 0.000 0.756 149 A CB -0.376 18.631 19.000 0.012 0.000 0.986 149 A HN 0.374 nan 8.150 nan 0.000 0.505 150 G N 1.280 110.087 108.800 0.012 0.000 2.184 150 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.264 150 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.264 150 G C 0.201 175.107 174.900 0.009 0.000 0.975 150 G CA 0.920 46.025 45.100 0.009 0.000 0.642 150 G HN 0.887 nan 8.290 nan 0.000 0.536 151 K N 1.074 121.479 120.400 0.010 0.000 2.138 151 K HA 0.587 4.906 4.320 -0.003 0.000 0.263 151 K C 0.818 177.420 176.600 0.004 0.000 0.965 151 K CA 0.048 56.342 56.287 0.011 0.000 0.868 151 K CB 1.623 34.132 32.500 0.016 0.000 1.083 151 K HN 0.371 nan 8.250 nan 0.000 0.443 152 S N 0.943 116.646 115.700 0.006 0.000 2.608 152 S HA 0.187 4.655 4.470 -0.003 0.000 0.261 152 S C 1.300 175.901 174.600 0.002 0.000 1.314 152 S CA -0.167 58.032 58.200 -0.002 0.000 0.992 152 S CB 1.346 64.553 63.200 0.012 0.000 0.935 152 S HN 0.683 nan 8.310 nan 0.000 0.564 153 A N 1.698 124.509 122.820 -0.015 0.000 1.908 153 A HA 0.100 4.418 4.320 -0.003 0.000 0.218 153 A C 2.233 179.854 177.584 0.061 0.000 1.181 153 A CA 1.824 53.859 52.037 -0.004 0.000 0.627 153 A CB -1.898 17.085 19.000 -0.029 0.000 0.818 153 A HN 1.181 nan 8.150 nan 0.000 0.445 154 G N -1.174 107.655 108.800 0.048 0.000 2.440 154 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.218 154 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.218 154 G C 1.639 176.602 174.900 0.104 0.000 1.154 154 G CA 1.058 46.194 45.100 0.059 0.000 0.767 154 G HN 0.619 nan 8.290 nan 0.000 0.552 155 Q N -0.447 119.395 119.800 0.071 0.000 2.050 155 Q HA 0.026 4.364 4.340 -0.003 0.000 0.202 155 Q C 2.730 178.784 176.000 0.091 0.000 0.980 155 Q CA 0.948 56.793 55.803 0.070 0.000 0.840 155 Q CB -0.237 28.527 28.738 0.042 0.000 0.898 155 Q HN 0.469 nan 8.270 nan 0.000 0.424 156 L N -0.670 120.603 121.223 0.084 0.000 2.042 156 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 156 L C 2.332 179.273 176.870 0.119 0.000 1.076 156 L CA 1.422 56.308 54.840 0.077 0.000 0.749 156 L CB -0.575 41.516 42.059 0.055 0.000 0.893 156 L HN 0.317 nan 8.230 nan 0.000 0.432 157 Y N 0.790 121.126 120.300 0.061 0.000 2.133 157 Y HA -0.301 4.247 4.550 -0.003 0.000 0.287 157 Y C 2.743 178.716 175.900 0.121 0.000 1.134 157 Y CA 2.063 60.226 58.100 0.105 0.000 1.133 157 Y CB -0.082 38.439 38.460 0.101 0.000 0.987 157 Y HN 0.169 nan 8.280 nan 0.000 0.502 158 E N 0.138 120.525 120.200 0.311 0.000 2.058 158 E HA -0.281 4.067 4.350 -0.003 0.000 0.194 158 E C 1.991 178.655 176.600 0.106 0.000 0.997 158 E CA 1.811 58.350 56.400 0.231 0.000 0.801 158 E CB -0.179 29.644 29.700 0.205 0.000 0.746 158 E HN 0.651 nan 8.360 nan 0.000 0.450 159 E N -0.049 120.197 120.200 0.078 0.000 2.153 159 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 159 E C 2.121 178.731 176.600 0.016 0.000 0.988 159 E CA 1.200 57.627 56.400 0.044 0.000 0.811 159 E CB -0.041 29.680 29.700 0.035 0.000 0.746 159 E HN 0.306 nan 8.360 nan 0.000 0.466 160 S N 0.391 116.085 115.700 -0.010 0.000 2.507 160 S HA -0.087 4.381 4.470 -0.003 0.000 0.235 160 S C 1.689 176.328 174.600 0.066 0.000 0.988 160 S CA 0.456 58.641 58.200 -0.024 0.000 0.944 160 S CB -0.043 63.116 63.200 -0.068 0.000 0.762 160 S HN 0.070 nan 8.310 nan 0.000 0.526 161 L N 2.149 123.392 121.223 0.034 0.000 2.552 161 L HA 0.293 4.632 4.340 -0.003 0.000 0.227 161 L C 2.445 179.345 176.870 0.049 0.000 1.146 161 L CA 0.538 55.406 54.840 0.046 0.000 0.858 161 L CB -1.488 40.574 42.059 0.005 0.000 0.969 161 L HN 0.455 nan 8.230 nan 0.000 0.451 162 G N -0.107 108.720 108.800 0.044 0.000 2.574 162 G HA2 -0.421 3.537 3.960 -0.003 0.000 0.220 162 G HA3 -0.421 3.537 3.960 -0.003 0.000 0.220 162 G C 1.773 176.695 174.900 0.037 0.000 1.173 162 G CA 1.222 46.340 45.100 0.031 0.000 0.772 162 G HN 0.324 nan 8.290 nan 0.000 0.585 163 K N 0.269 120.703 120.400 0.056 0.000 2.063 163 K HA -0.052 4.267 4.320 -0.003 0.000 0.208 163 K C 2.544 179.193 176.600 0.082 0.000 1.048 163 K CA 1.604 57.938 56.287 0.077 0.000 0.928 163 K CB -0.722 31.824 32.500 0.076 0.000 0.713 163 K HN 0.216 nan 8.250 nan 0.000 0.442 164 V N -0.012 119.894 119.914 -0.013 0.000 2.343 164 V HA -0.208 3.911 4.120 -0.003 0.000 0.247 164 V C 2.305 178.379 176.094 -0.034 0.000 1.051 164 V CA 1.710 63.906 62.300 -0.173 0.000 1.036 164 V CB -0.396 31.162 31.823 -0.443 0.000 0.654 164 V HN 0.149 nan 8.190 nan 0.000 0.451 165 V N 0.085 119.985 119.914 -0.024 0.000 2.343 165 V HA -0.282 3.836 4.120 -0.003 0.000 0.247 165 V C 2.514 178.617 176.094 0.016 0.000 1.051 165 V CA 2.302 64.596 62.300 -0.010 0.000 1.036 165 V CB -0.605 31.216 31.823 -0.004 0.000 0.654 165 V HN 0.670 nan 8.190 nan 0.000 0.451 166 E N -0.032 120.188 120.200 0.034 0.000 2.051 166 E HA -0.240 4.109 4.350 -0.003 0.000 0.192 166 E C 2.235 178.874 176.600 0.065 0.000 0.991 166 E CA 1.251 57.677 56.400 0.043 0.000 0.799 166 E CB -0.018 29.711 29.700 0.047 0.000 0.748 166 E HN 0.573 nan 8.360 nan 0.000 0.449 167 E N 0.737 121.006 120.200 0.115 0.000 2.077 167 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 167 E C 2.216 178.900 176.600 0.139 0.000 0.989 167 E CA 0.587 57.092 56.400 0.176 0.000 0.800 167 E CB -0.351 29.550 29.700 0.335 0.000 0.746 167 E HN 0.252 nan 8.360 nan 0.000 0.452 168 L N 1.825 123.108 121.223 0.100 0.000 1.989 168 L HA -0.187 4.152 4.340 -0.003 0.000 0.211 168 L C 1.979 178.859 176.870 0.017 0.000 1.071 168 L CA 1.944 56.815 54.840 0.052 0.000 0.749 168 L CB -0.374 41.682 42.059 -0.006 0.000 0.890 168 L HN -0.074 nan 8.230 nan 0.000 0.431 169 K N -0.875 119.530 120.400 0.008 0.000 2.152 169 K HA -0.195 4.124 4.320 -0.003 0.000 0.206 169 K C 2.315 178.908 176.600 -0.011 0.000 1.048 169 K CA 1.540 57.823 56.287 -0.006 0.000 0.933 169 K CB -0.214 32.284 32.500 -0.004 0.000 0.721 169 K HN 0.292 nan 8.250 nan 0.000 0.447 170 R N 0.395 120.892 120.500 -0.004 0.000 2.153 170 R HA -0.070 4.268 4.340 -0.003 0.000 0.218 170 R C 1.626 177.883 176.300 -0.072 0.000 1.072 170 R CA 1.592 57.676 56.100 -0.027 0.000 0.990 170 R CB 0.228 30.521 30.300 -0.011 0.000 0.889 170 R HN 0.384 nan 8.270 nan 0.000 0.452 171 T N -2.813 111.705 114.554 -0.061 0.000 1.832 171 T HA 0.271 4.619 4.350 -0.003 0.000 0.171 171 T C -0.547 174.131 174.700 -0.038 0.000 0.718 171 T CA -0.330 61.701 62.100 -0.115 0.000 0.980 171 T CB 0.218 68.932 68.868 -0.257 0.000 3.173 171 T HN 0.276 nan 8.240 nan 0.000 0.399 172 N N -1.705 117.010 118.700 0.026 0.000 3.020 172 N HA 0.393 5.132 4.740 -0.003 0.000 0.248 172 N C 0.378 175.916 175.510 0.046 0.000 1.480 172 N CA -0.412 52.652 53.050 0.023 0.000 0.874 172 N CB 0.549 39.043 38.487 0.012 0.000 1.433 172 N HN 0.466 nan 8.380 nan 0.000 0.530 173 c N -0.231 118.356 118.600 -0.020 0.000 2.432 173 c HA -0.133 4.436 4.570 -0.003 0.000 0.277 173 c C 2.871 176.939 174.090 -0.037 0.000 1.249 173 c CA 1.826 58.110 56.329 -0.076 0.000 1.725 173 c CB -1.542 40.882 42.510 -0.144 0.000 2.028 173 c HN 0.892 nan 8.230 nan 0.000 0.477 174 S N -0.174 115.527 115.700 0.001 0.000 2.383 174 S HA -0.280 4.189 4.470 -0.003 0.000 0.229 174 S C 1.757 176.389 174.600 0.054 0.000 1.030 174 S CA 1.871 60.083 58.200 0.020 0.000 1.002 174 S CB -0.963 62.261 63.200 0.040 0.000 0.829 174 S HN 0.701 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 -0.009 4.539 4.550 -0.002 0.000 0.288 175 Y C 2.128 178.027 175.900 -0.002 0.000 1.136 175 Y CA 1.625 59.720 58.100 -0.008 0.000 1.147 175 Y CB -0.417 38.041 38.460 -0.004 0.000 0.987 175 Y HN 0.447 nan 8.280 nan 0.000 0.509 176 I N -2.238 118.373 120.570 0.070 0.000 2.439 176 I HA -0.157 4.012 4.170 -0.003 0.000 0.251 176 I C 1.923 178.070 176.117 0.050 0.000 1.139 176 I CA 1.275 62.627 61.300 0.088 0.000 1.438 176 I CB -0.675 37.462 38.000 0.228 0.000 1.085 176 I HN 0.167 nan 8.210 nan 0.000 0.427 177 L N 1.119 122.323 121.223 -0.031 0.000 2.046 177 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 177 L C 2.321 179.153 176.870 -0.063 0.000 1.077 177 L CA 1.682 56.486 54.840 -0.061 0.000 0.747 177 L CB -0.824 41.171 42.059 -0.106 0.000 0.896 177 L HN 0.332 nan 8.230 nan 0.000 0.432 178 N N -0.025 118.614 118.700 -0.102 0.000 2.171 178 N HA -0.178 4.560 4.740 -0.003 0.000 0.184 178 N C 1.768 177.149 175.510 -0.214 0.000 1.021 178 N CA 1.027 54.005 53.050 -0.120 0.000 0.854 178 N CB 0.013 38.429 38.487 -0.119 0.000 0.994 178 N HN 0.168 nan 8.380 nan 0.000 0.426 179 K N -0.481 119.691 120.400 -0.380 0.000 2.026 179 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 179 K C 1.091 177.459 176.600 -0.387 0.000 1.048 179 K CA 1.281 57.267 56.287 -0.502 0.000 0.929 179 K CB -0.219 31.787 32.500 -0.823 0.000 0.713 179 K HN 0.285 nan 8.250 nan 0.000 0.439 180 Y N 0.399 120.712 120.300 0.022 0.000 2.578 180 Y HA -0.053 4.495 4.550 -0.003 0.000 0.297 180 Y C 1.469 177.480 175.900 0.185 0.000 1.176 180 Y CA 0.617 58.808 58.100 0.151 0.000 1.315 180 Y CB 0.084 38.602 38.460 0.095 0.000 1.031 180 Y HN 0.296 nan 8.280 nan 0.000 0.524 181 D N -0.464 120.001 120.400 0.108 0.000 2.347 181 D HA -0.105 4.533 4.640 -0.003 0.000 0.213 181 D C 1.939 178.170 176.300 -0.116 0.000 0.985 181 D CA 1.300 55.360 54.000 0.100 0.000 0.879 181 D CB 0.017 40.878 40.800 0.102 0.000 0.919 181 D HN 0.265 nan 8.370 nan 0.000 0.526 182 T N -2.838 111.557 114.554 -0.265 0.000 3.129 182 T HA 0.076 4.425 4.350 -0.003 0.000 0.251 182 T C 0.239 174.772 174.700 -0.279 0.000 1.117 182 T CA -0.118 61.551 62.100 -0.718 0.000 1.034 182 T CB -0.382 68.076 68.868 -0.683 0.000 0.968 182 T HN -0.059 nan 8.240 nan 0.000 0.526 183 Y N 2.131 122.413 120.300 -0.030 0.000 2.487 183 Y HA 0.585 5.133 4.550 -0.002 0.000 0.337 183 Y C 0.747 176.759 175.900 0.186 0.000 1.076 183 Y CA -1.285 56.878 58.100 0.105 0.000 1.115 183 Y CB 1.848 40.424 38.460 0.194 0.000 1.235 183 Y HN 0.186 nan 8.280 nan 0.000 0.468 184 S N -0.853 115.048 115.700 0.336 0.000 2.654 184 S HA 0.249 4.718 4.470 -0.003 0.000 0.283 184 S C 0.736 175.524 174.600 0.312 0.000 1.180 184 S CA -0.405 57.984 58.200 0.316 0.000 1.021 184 S CB 1.436 64.791 63.200 0.259 0.000 1.018 184 S HN 0.706 nan 8.310 nan 0.000 0.532 185 T N 1.564 116.340 114.554 0.370 0.000 2.635 185 T HA -0.166 4.183 4.350 -0.003 0.000 0.267 185 T C 1.706 176.470 174.700 0.106 0.000 1.040 185 T CA 1.935 64.267 62.100 0.387 0.000 1.156 185 T CB -0.493 68.733 68.868 0.597 0.000 0.863 185 T HN 0.775 nan 8.240 nan 0.000 0.430 186 K N 0.884 121.270 120.400 -0.024 0.000 2.057 186 K HA -0.167 4.152 4.320 -0.003 0.000 0.207 186 K C 2.393 178.884 176.600 -0.181 0.000 1.049 186 K CA 1.639 57.682 56.287 -0.407 0.000 0.931 186 K CB -0.113 32.057 32.500 -0.549 0.000 0.714 186 K HN 0.458 nan 8.250 nan 0.000 0.440 187 E N -0.507 119.680 120.200 -0.022 0.000 2.085 187 E HA -0.264 4.085 4.350 -0.003 0.000 0.194 187 E C 1.922 178.543 176.600 0.034 0.000 0.994 187 E CA 1.367 57.794 56.400 0.045 0.000 0.801 187 E CB -0.270 29.518 29.700 0.147 0.000 0.743 187 E HN 0.464 nan 8.360 nan 0.000 0.453 188 Y N 1.231 121.442 120.300 -0.148 0.000 2.114 188 Y HA -0.205 4.343 4.550 -0.003 0.000 0.284 188 Y C 2.030 177.688 175.900 -0.405 0.000 1.143 188 Y CA 1.822 59.653 58.100 -0.447 0.000 1.135 188 Y CB -0.367 37.370 38.460 -1.204 0.000 0.980 188 Y HN 0.017 nan 8.280 nan 0.000 0.499 189 L N -0.233 120.773 121.223 -0.361 0.000 2.043 189 L HA -0.288 4.050 4.340 -0.003 0.000 0.212 189 L C 2.405 179.087 176.870 -0.313 0.000 1.075 189 L CA 1.850 56.506 54.840 -0.307 0.000 0.752 189 L CB -0.609 41.369 42.059 -0.135 0.000 0.891 189 L HN 0.348 nan 8.230 nan 0.000 0.432 190 I N -0.754 119.667 120.570 -0.247 0.000 2.296 190 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 190 I C 2.512 178.521 176.117 -0.180 0.000 1.087 190 I CA 1.112 62.304 61.300 -0.179 0.000 1.393 190 I CB -0.193 37.731 38.000 -0.126 0.000 1.093 190 I HN 0.137 nan 8.210 nan 0.000 0.421 191 K N 0.334 120.633 120.400 -0.168 0.000 2.097 191 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 191 K C 1.878 178.357 176.600 -0.201 0.000 1.050 191 K CA 1.055 57.273 56.287 -0.115 0.000 0.938 191 K CB 0.095 32.607 32.500 0.020 0.000 0.718 191 K HN 0.231 nan 8.250 nan 0.000 0.442 192 E N -0.747 119.183 120.200 -0.450 0.000 2.290 192 E HA 0.029 4.377 4.350 -0.003 0.000 0.199 192 E C 2.053 178.314 176.600 -0.565 0.000 0.912 192 E CA 0.602 56.669 56.400 -0.555 0.000 0.924 192 E CB 0.041 29.218 29.700 -0.872 0.000 0.901 192 E HN 0.335 nan 8.360 nan 0.000 0.487 193 G N 1.079 109.451 108.800 -0.713 0.000 2.511 193 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.217 193 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.217 193 G C 0.029 174.792 174.900 -0.228 0.000 1.133 193 G CA 0.569 45.423 45.100 -0.410 0.000 0.792 193 G HN 0.096 nan 8.290 nan 0.000 0.539 194 D N -1.083 119.187 120.400 -0.217 0.000 3.012 194 D HA -0.138 4.500 4.640 -0.003 0.000 0.222 194 D C 0.589 176.831 176.300 -0.096 0.000 1.167 194 D CA 0.392 54.314 54.000 -0.131 0.000 0.854 194 D CB -1.453 39.287 40.800 -0.099 0.000 1.107 194 D HN 0.324 nan 8.370 nan 0.000 0.421 195 L N 0.415 121.575 121.223 -0.105 0.000 2.461 195 L HA 0.160 4.498 4.340 -0.003 0.000 0.272 195 L C 1.417 178.259 176.870 -0.048 0.000 1.197 195 L CA -0.036 54.766 54.840 -0.064 0.000 0.836 195 L CB 0.575 42.600 42.059 -0.056 0.000 1.105 195 L HN 0.126 nan 8.230 nan 0.000 0.477 196 S N 1.654 117.340 115.700 -0.023 0.000 2.593 196 S HA 0.199 4.667 4.470 -0.003 0.000 0.269 196 S C -1.886 172.714 174.600 0.000 0.000 1.334 196 S CA -1.123 57.072 58.200 -0.009 0.000 1.015 196 S CB 1.031 64.235 63.200 0.006 0.000 0.912 196 S HN 0.412 nan 8.310 nan 0.000 0.541 197 P HA 0.007 nan 4.420 nan 0.000 0.216 197 P C 1.680 179.016 177.300 0.060 0.000 1.150 197 P CA 1.572 64.686 63.100 0.023 0.000 0.837 197 P CB -0.423 31.291 31.700 0.024 0.000 0.786 198 G N 0.013 108.856 108.800 0.073 0.000 2.402 198 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.216 198 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.216 198 G C 1.640 176.593 174.900 0.087 0.000 1.162 198 G CA 0.865 46.044 45.100 0.133 0.000 0.777 198 G HN 0.307 nan 8.290 nan 0.000 0.539 199 A N 0.153 122.993 122.820 0.033 0.000 1.902 199 A HA 0.088 4.406 4.320 -0.003 0.000 0.217 199 A C 2.581 180.166 177.584 0.002 0.000 1.181 199 A CA 1.776 53.807 52.037 -0.010 0.000 0.623 199 A CB -0.575 18.426 19.000 0.001 0.000 0.818 199 A HN 0.254 nan 8.150 nan 0.000 0.443 200 V N 0.536 120.473 119.914 0.038 0.000 2.427 200 V HA -0.220 3.899 4.120 -0.003 0.000 0.248 200 V C 2.096 178.300 176.094 0.184 0.000 1.051 200 V CA 2.230 64.585 62.300 0.092 0.000 1.048 200 V CB -0.774 31.043 31.823 -0.009 0.000 0.666 200 V HN 0.472 nan 8.190 nan 0.000 0.456 201 D N -0.631 119.848 120.400 0.131 0.000 2.144 201 D HA -0.168 4.470 4.640 -0.003 0.000 0.200 201 D C 2.044 178.337 176.300 -0.012 0.000 0.978 201 D CA 1.291 55.397 54.000 0.176 0.000 0.833 201 D CB -0.205 40.761 40.800 0.277 0.000 0.961 201 D HN 0.353 nan 8.370 nan 0.000 0.470 202 M N 0.016 119.380 119.600 -0.393 0.000 2.099 202 M HA -0.119 4.359 4.480 -0.003 0.000 0.262 202 M C 2.015 178.138 176.300 -0.295 0.000 1.067 202 M CA 1.211 55.979 55.300 -0.887 0.000 1.124 202 M CB 0.015 32.038 32.600 -0.963 0.000 1.353 202 M HN -0.058 nan 8.290 nan 0.000 0.410 203 I N -0.156 120.368 120.570 -0.076 0.000 2.179 203 I HA -0.215 3.954 4.170 -0.003 0.000 0.242 203 I C 2.513 178.647 176.117 0.029 0.000 1.088 203 I CA 1.435 62.769 61.300 0.058 0.000 1.357 203 I CB -1.005 37.138 38.000 0.239 0.000 1.051 203 I HN 0.450 nan 8.210 nan 0.000 0.409 204 G N 0.497 109.331 108.800 0.056 0.000 2.421 204 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.216 204 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.216 204 G C 1.231 176.090 174.900 -0.068 0.000 1.171 204 G CA 1.031 46.025 45.100 -0.178 0.000 0.775 204 G HN 0.280 nan 8.290 nan 0.000 0.543 205 D N 0.523 120.936 120.400 0.022 0.000 2.084 205 D HA -0.052 4.586 4.640 -0.003 0.000 0.196 205 D C 2.661 179.036 176.300 0.124 0.000 0.985 205 D CA 0.711 54.756 54.000 0.074 0.000 0.826 205 D CB -0.352 40.541 40.800 0.156 0.000 0.978 205 D HN 0.326 nan 8.370 nan 0.000 0.456 206 L N -0.229 121.060 121.223 0.109 0.000 2.270 206 L HA 0.086 4.425 4.340 -0.003 0.000 0.210 206 L C 1.833 178.827 176.870 0.207 0.000 1.104 206 L CA 0.432 55.398 54.840 0.210 0.000 0.804 206 L CB -0.077 42.071 42.059 0.149 0.000 0.937 206 L HN -0.027 nan 8.230 nan 0.000 0.450 207 L N -0.455 120.810 121.223 0.069 0.000 2.700 207 L HA 0.152 4.490 4.340 -0.003 0.000 0.234 207 L C 0.412 177.193 176.870 -0.149 0.000 1.156 207 L CA 0.010 54.821 54.840 -0.048 0.000 0.946 207 L CB -0.455 41.537 42.059 -0.111 0.000 1.216 207 L HN 0.422 nan 8.230 nan 0.000 0.493 208 N N 0.892 119.580 118.700 -0.020 0.000 2.747 208 N HA -0.190 4.548 4.740 -0.003 0.000 0.249 208 N C 0.844 176.210 175.510 -0.239 0.000 1.107 208 N CA 0.249 53.230 53.050 -0.115 0.000 0.707 208 N CB -0.012 38.177 38.487 -0.497 0.000 1.054 208 N HN 0.345 nan 8.380 nan 0.000 0.555 209 E N -0.147 119.884 120.200 -0.282 0.000 2.415 209 E HA -0.044 4.304 4.350 -0.003 0.000 0.197 209 E C 1.099 177.231 176.600 -0.780 0.000 1.007 209 E CA 0.271 56.402 56.400 -0.449 0.000 0.890 209 E CB -0.006 29.459 29.700 -0.392 0.000 0.891 209 E HN 0.518 nan 8.360 nan 0.000 0.496 210 D N 0.940 120.971 120.400 -0.615 0.000 2.126 210 D HA -0.149 4.489 4.640 -0.003 0.000 0.190 210 D C 1.646 177.815 176.300 -0.218 0.000 1.001 210 D CA 1.757 55.476 54.000 -0.468 0.000 0.841 210 D CB 0.176 40.900 40.800 -0.126 0.000 0.949 210 D HN -0.093 nan 8.370 nan 0.000 0.446 211 S N -1.313 114.304 115.700 -0.139 0.000 2.515 211 S HA 0.071 4.540 4.470 -0.003 0.000 0.231 211 S C 1.527 176.025 174.600 -0.171 0.000 0.987 211 S CA 0.772 58.943 58.200 -0.049 0.000 0.936 211 S CB 0.457 63.650 63.200 -0.011 0.000 0.766 211 S HN 0.431 nan 8.310 nan 0.000 0.528 212 G N -1.031 107.622 108.800 -0.245 0.000 3.575 212 G HA2 0.160 4.119 3.960 -0.003 0.000 0.273 212 G HA3 0.160 4.119 3.960 -0.003 0.000 0.273 212 G C 0.414 175.231 174.900 -0.138 0.000 1.053 212 G CA -0.251 44.682 45.100 -0.278 0.000 0.803 212 G HN 0.330 nan 8.290 nan 0.000 0.528 213 Y N 0.780 121.006 120.300 -0.123 0.000 2.497 213 Y HA -0.062 4.487 4.550 -0.003 0.000 0.292 213 Y C 2.067 178.022 175.900 0.092 0.000 1.137 213 Y CA -0.103 58.017 58.100 0.035 0.000 1.285 213 Y CB -0.139 38.384 38.460 0.106 0.000 0.991 213 Y HN 0.613 nan 8.280 nan 0.000 0.556 214 Y N -1.771 118.701 120.300 0.287 0.000 2.458 214 Y HA 0.403 4.951 4.550 -0.003 0.000 0.256 214 Y C 0.715 176.730 175.900 0.191 0.000 1.159 214 Y CA -1.097 57.123 58.100 0.200 0.000 1.261 214 Y CB -1.228 37.315 38.460 0.139 0.000 1.119 214 Y HN -0.169 nan 8.280 nan 0.000 0.524 215 V N -1.151 118.802 119.914 0.065 0.000 3.295 215 V HA 0.393 4.511 4.120 -0.003 0.000 0.308 215 V C 0.776 177.052 176.094 0.303 0.000 1.068 215 V CA -0.865 61.549 62.300 0.190 0.000 1.062 215 V CB 1.083 32.980 31.823 0.125 0.000 1.162 215 V HN 0.273 nan 8.190 nan 0.000 0.456 216 S N 0.430 116.348 115.700 0.364 0.000 2.546 216 S HA 0.029 4.497 4.470 -0.003 0.000 0.290 216 S C 0.517 175.375 174.600 0.430 0.000 1.290 216 S CA -0.089 58.364 58.200 0.421 0.000 1.069 216 S CB -0.566 62.973 63.200 0.565 0.000 0.846 216 S HN 0.862 nan 8.310 nan 0.000 0.495 217 F N 6.183 126.279 119.950 0.242 0.000 2.307 217 F HA -0.066 4.459 4.527 -0.003 0.000 0.301 217 F C 1.526 177.388 175.800 0.103 0.000 1.076 217 F CA 1.007 59.108 58.000 0.169 0.000 1.383 217 F CB -0.286 38.790 39.000 0.126 0.000 1.055 217 F HN 0.650 nan 8.300 nan 0.000 0.526 218 I N 0.286 120.887 120.570 0.051 0.000 2.286 218 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 218 I C 2.296 178.296 176.117 -0.194 0.000 1.115 218 I CA 1.132 62.306 61.300 -0.210 0.000 1.392 218 I CB -1.299 36.434 38.000 -0.445 0.000 1.065 218 I HN 0.162 nan 8.210 nan 0.000 0.418 219 E N 0.250 120.529 120.200 0.132 0.000 2.077 219 E HA -0.187 4.162 4.350 -0.003 0.000 0.193 219 E C 2.329 179.009 176.600 0.133 0.000 0.989 219 E CA 1.375 57.900 56.400 0.207 0.000 0.800 219 E CB -0.264 29.671 29.700 0.391 0.000 0.746 219 E HN 0.353 nan 8.360 nan 0.000 0.452 220 S N 0.465 116.213 115.700 0.080 0.000 2.356 220 S HA -0.094 4.375 4.470 -0.003 0.000 0.223 220 S C 2.140 176.657 174.600 -0.138 0.000 1.032 220 S CA 0.756 58.994 58.200 0.064 0.000 1.005 220 S CB -0.167 63.184 63.200 0.252 0.000 0.867 220 S HN 0.147 nan 8.310 nan 0.000 0.449 221 L N 0.784 121.731 121.223 -0.461 0.000 2.017 221 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 221 L C 2.699 179.066 176.870 -0.839 0.000 1.073 221 L CA 1.505 55.995 54.840 -0.582 0.000 0.745 221 L CB -0.489 41.189 42.059 -0.635 0.000 0.894 221 L HN 0.282 nan 8.230 nan 0.000 0.432 222 K N -0.720 119.117 120.400 -0.938 0.000 2.097 222 K HA -0.176 4.143 4.320 -0.003 0.000 0.206 222 K C 1.970 178.228 176.600 -0.569 0.000 1.049 222 K CA 1.503 57.181 56.287 -1.015 0.000 0.933 222 K CB -0.227 31.844 32.500 -0.715 0.000 0.717 222 K HN 0.409 nan 8.250 nan 0.000 0.442 223 H N -0.318 118.648 119.070 -0.174 0.000 2.495 223 H HA -0.075 4.480 4.556 -0.003 0.000 0.287 223 H C 1.684 177.021 175.328 0.014 0.000 1.033 223 H CA 1.369 57.434 56.048 0.029 0.000 1.307 223 H CB 0.084 29.834 29.762 -0.021 0.000 1.401 223 H HN 0.296 nan 8.280 nan 0.000 0.555 224 D N 0.209 120.595 120.400 -0.023 0.000 2.162 224 D HA -0.158 4.480 4.640 -0.003 0.000 0.203 224 D C 1.872 178.273 176.300 0.168 0.000 0.967 224 D CA 1.049 55.064 54.000 0.024 0.000 0.840 224 D CB -0.035 40.794 40.800 0.049 0.000 0.972 224 D HN 0.263 nan 8.370 nan 0.000 0.482 225 D N -0.675 119.715 120.400 -0.017 0.000 2.190 225 D HA -0.156 4.482 4.640 -0.003 0.000 0.200 225 D C 1.855 178.213 176.300 0.097 0.000 0.992 225 D CA 1.177 55.176 54.000 -0.002 0.000 0.854 225 D CB -0.032 40.607 40.800 -0.268 0.000 0.936 225 D HN 0.399 nan 8.370 nan 0.000 0.462 226 I N -1.241 119.367 120.570 0.063 0.000 2.499 226 I HA -0.083 4.086 4.170 -0.003 0.000 0.243 226 I C 1.588 177.791 176.117 0.143 0.000 1.085 226 I CA 0.219 61.508 61.300 -0.019 0.000 1.422 226 I CB -0.213 37.663 38.000 -0.207 0.000 1.165 226 I HN -0.054 nan 8.210 nan 0.000 0.440 227 F N 1.206 121.235 119.950 0.131 0.000 2.234 227 F HA -0.093 4.433 4.527 -0.003 0.000 0.299 227 F C 2.491 178.305 175.800 0.024 0.000 1.087 227 F CA 1.264 59.347 58.000 0.139 0.000 1.340 227 F CB -0.606 38.429 39.000 0.059 0.000 1.031 227 F HN 0.002 nan 8.300 nan 0.000 0.500 228 A N -2.070 120.816 122.820 0.110 0.000 2.132 228 A HA -0.019 4.299 4.320 -0.003 0.000 0.213 228 A C 1.137 178.366 177.584 -0.591 0.000 1.154 228 A CA 0.886 52.767 52.037 -0.260 0.000 0.753 228 A CB -0.674 18.090 19.000 -0.394 0.000 0.826 228 A HN 0.450 nan 8.150 nan 0.000 0.469 229 Y N -1.164 119.159 120.300 0.039 0.000 2.426 229 Y HA 0.300 4.848 4.550 -0.003 0.000 0.249 229 Y C 0.523 176.396 175.900 -0.045 0.000 1.103 229 Y CA -0.539 57.560 58.100 -0.001 0.000 1.256 229 Y CB 0.437 38.887 38.460 -0.017 0.000 1.208 229 Y HN 0.232 nan 8.280 nan 0.000 0.519 230 E N 1.637 121.853 120.200 0.027 0.000 2.194 230 E HA 0.197 4.546 4.350 -0.003 0.000 0.284 230 E C 0.311 176.903 176.600 -0.013 0.000 1.035 230 E CA 0.065 56.391 56.400 -0.124 0.000 0.836 230 E CB 0.794 30.218 29.700 -0.461 0.000 1.070 230 E HN 0.178 nan 8.360 nan 0.000 0.401 231 K N 2.998 123.376 120.400 -0.037 0.000 2.356 231 K HA 0.117 4.436 4.320 -0.003 0.000 0.195 231 K C 0.252 176.888 176.600 0.060 0.000 1.037 231 K CA 0.068 56.374 56.287 0.032 0.000 1.014 231 K CB 0.401 32.909 32.500 0.013 0.000 0.815 231 K HN 0.132 nan 8.250 nan 0.000 0.507 232 R N 0.507 120.980 120.500 -0.045 0.000 2.532 232 R HA 0.341 4.679 4.340 -0.003 0.000 0.297 232 R C -1.776 174.429 176.300 -0.159 0.000 0.984 232 R CA -0.439 55.657 56.100 -0.007 0.000 0.884 232 R CB 0.470 30.747 30.300 -0.038 0.000 1.182 232 R HN -0.229 nan 8.270 nan 0.000 0.442 233 F N 1.629 121.579 119.950 -0.001 0.000 2.577 233 F HA 0.560 5.085 4.527 -0.002 0.000 0.318 233 F C -0.104 175.758 175.800 0.103 0.000 1.065 233 F CA -0.411 57.591 58.000 0.004 0.000 0.929 233 F CB 2.423 41.431 39.000 0.012 0.000 1.237 233 F HN 0.374 nan 8.300 nan 0.000 0.468 234 D N 0.549 121.104 120.400 0.258 0.000 2.581 234 D HA 0.284 4.922 4.640 -0.003 0.000 0.232 234 D C -1.248 175.192 176.300 0.234 0.000 1.143 234 D CA -0.512 53.632 54.000 0.239 0.000 0.881 234 D CB 2.893 43.776 40.800 0.139 0.000 1.500 234 D HN 0.673 nan 8.370 nan 0.000 0.458 235 E N 0.297 120.657 120.200 0.267 0.000 2.263 235 E HA 0.581 4.929 4.350 -0.003 0.000 0.264 235 E C -0.561 176.142 176.600 0.172 0.000 0.923 235 E CA -0.827 55.717 56.400 0.241 0.000 0.802 235 E CB 1.906 31.833 29.700 0.378 0.000 1.228 235 E HN 0.288 nan 8.360 nan 0.000 0.417 236 I N 2.218 122.862 120.570 0.123 0.000 2.416 236 I HA 0.073 4.241 4.170 -0.003 0.000 0.288 236 I C -0.025 176.122 176.117 0.050 0.000 1.051 236 I CA -0.942 60.405 61.300 0.077 0.000 1.375 236 I CB 1.309 39.337 38.000 0.046 0.000 1.407 236 I HN 0.387 nan 8.210 nan 0.000 0.516 237 V N 6.929 126.877 119.914 0.057 0.000 2.617 237 V HA -0.089 4.029 4.120 -0.003 0.000 0.304 237 V C 0.627 176.713 176.094 -0.014 0.000 1.040 237 V CA 0.737 63.065 62.300 0.048 0.000 1.149 237 V CB 0.197 32.059 31.823 0.065 0.000 0.914 237 V HN 0.930 nan 8.190 nan 0.000 0.487 238 D N 2.161 122.550 120.400 -0.017 0.000 3.077 238 D HA -0.129 4.509 4.640 -0.003 0.000 0.212 238 D C 0.440 176.345 176.300 -0.659 0.000 1.125 238 D CA 1.726 55.642 54.000 -0.139 0.000 0.970 238 D CB -1.322 39.458 40.800 -0.033 0.000 1.110 238 D HN 1.616 nan 8.370 nan 0.000 0.419 239 G N -0.723 107.625 108.800 -0.753 0.000 2.841 239 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.684 239 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.684 239 G C 0.681 175.432 174.900 -0.248 0.000 1.273 239 G CA -0.020 44.644 45.100 -0.728 0.000 0.811 239 G HN -0.049 nan 8.290 nan 0.000 0.631 240 M N 1.400 120.932 119.600 -0.114 0.000 2.279 240 M HA -0.037 4.441 4.480 -0.003 0.000 0.264 240 M C 2.236 178.516 176.300 -0.034 0.000 1.062 240 M CA 2.147 57.433 55.300 -0.024 0.000 1.099 240 M CB -0.940 31.677 32.600 0.027 0.000 1.394 240 M HN 0.835 nan 8.290 nan 0.000 0.426 241 D N -0.224 120.140 120.400 -0.060 0.000 2.378 241 D HA -0.131 4.507 4.640 -0.003 0.000 0.227 241 D C 1.450 177.712 176.300 -0.064 0.000 1.012 241 D CA 0.673 54.642 54.000 -0.051 0.000 0.905 241 D CB -0.326 40.443 40.800 -0.053 0.000 0.895 241 D HN 0.133 nan 8.370 nan 0.000 0.532 242 K N 0.006 120.361 120.400 -0.075 0.000 2.147 242 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 242 K C 1.946 178.513 176.600 -0.055 0.000 1.049 242 K CA 0.357 56.606 56.287 -0.065 0.000 0.936 242 K CB -0.441 32.026 32.500 -0.055 0.000 0.722 242 K HN 0.275 nan 8.250 nan 0.000 0.446 243 L N 2.229 123.436 121.223 -0.026 0.000 1.988 243 L HA -0.081 4.258 4.340 -0.003 0.000 0.207 243 L C -1.083 175.723 176.870 -0.106 0.000 1.071 243 L CA 1.904 56.737 54.840 -0.011 0.000 0.744 243 L CB -1.426 40.663 42.059 0.051 0.000 0.893 243 L HN 0.036 nan 8.230 nan 0.000 0.433 244 P HA -0.124 nan 4.420 nan 0.000 0.218 244 P C 1.495 178.767 177.300 -0.047 0.000 1.149 244 P CA 1.735 64.794 63.100 -0.068 0.000 0.817 244 P CB -0.223 31.457 31.700 -0.032 0.000 0.785 245 T N 0.229 114.759 114.554 -0.040 0.000 2.746 245 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 245 T C 2.070 176.746 174.700 -0.039 0.000 1.039 245 T CA 1.797 63.920 62.100 0.038 0.000 1.142 245 T CB -0.766 68.103 68.868 0.000 0.000 0.866 245 T HN 0.092 nan 8.240 nan 0.000 0.444 246 A N 1.122 123.795 122.820 -0.246 0.000 1.902 246 A HA -0.024 4.294 4.320 -0.003 0.000 0.217 246 A C 2.313 179.424 177.584 -0.788 0.000 1.181 246 A CA 1.686 53.418 52.037 -0.509 0.000 0.623 246 A CB -0.698 17.900 19.000 -0.670 0.000 0.818 246 A HN 0.491 nan 8.150 nan 0.000 0.443 247 M N -1.734 117.355 119.600 -0.851 0.000 2.117 247 M HA -0.156 4.323 4.480 -0.003 0.000 0.262 247 M C 2.148 178.388 176.300 -0.099 0.000 1.065 247 M CA 2.244 57.200 55.300 -0.574 0.000 1.114 247 M CB -0.324 32.061 32.600 -0.357 0.000 1.361 247 M HN 0.618 nan 8.290 nan 0.000 0.408 248 Y N 0.852 121.070 120.300 -0.137 0.000 2.114 248 Y HA -0.219 4.329 4.550 -0.003 0.000 0.284 248 Y C 2.109 178.011 175.900 0.003 0.000 1.143 248 Y CA 1.831 59.920 58.100 -0.019 0.000 1.135 248 Y CB -0.626 37.856 38.460 0.037 0.000 0.980 248 Y HN 0.150 nan 8.280 nan 0.000 0.499 249 R N 0.052 120.249 120.500 -0.506 0.000 2.159 249 R HA -0.192 4.147 4.340 -0.003 0.000 0.237 249 R C 1.754 177.873 176.300 -0.300 0.000 1.131 249 R CA 1.615 57.377 56.100 -0.563 0.000 0.982 249 R CB -0.528 29.604 30.300 -0.280 0.000 0.868 249 R HN 0.433 nan 8.270 nan 0.000 0.453 250 D N 0.625 120.943 120.400 -0.136 0.000 2.219 250 D HA -0.083 4.555 4.640 -0.003 0.000 0.205 250 D C 1.200 177.493 176.300 -0.013 0.000 0.970 250 D CA 0.823 54.839 54.000 0.026 0.000 0.851 250 D CB 0.246 41.222 40.800 0.294 0.000 0.943 250 D HN 0.402 nan 8.370 nan 0.000 0.488 251 I N -2.773 117.764 120.570 -0.054 0.000 3.621 251 I HA 0.270 4.438 4.170 -0.003 0.000 0.325 251 I C 1.301 177.364 176.117 -0.091 0.000 1.554 251 I CA -0.508 60.767 61.300 -0.043 0.000 1.053 251 I CB 0.138 38.152 38.000 0.024 0.000 1.302 251 I HN -0.165 nan 8.210 nan 0.000 0.518 252 Q N 2.912 122.561 119.800 -0.252 0.000 2.082 252 Q HA -0.280 4.059 4.340 -0.003 0.000 0.211 252 Q C 1.704 177.667 176.000 -0.061 0.000 1.002 252 Q CA 3.008 58.608 55.803 -0.339 0.000 0.868 252 Q CB -0.040 28.446 28.738 -0.420 0.000 0.931 252 Q HN 0.824 nan 8.270 nan 0.000 0.414 253 D N -0.560 119.811 120.400 -0.048 0.000 2.351 253 D HA -0.175 4.463 4.640 -0.003 0.000 0.216 253 D C 0.773 177.097 176.300 0.040 0.000 0.968 253 D CA 1.034 55.029 54.000 -0.009 0.000 0.899 253 D CB -0.088 40.701 40.800 -0.017 0.000 0.907 253 D HN 0.359 nan 8.370 nan 0.000 0.514 254 K N 0.094 120.526 120.400 0.054 0.000 2.358 254 K HA 0.197 4.516 4.320 -0.003 0.000 0.197 254 K C 0.027 176.702 176.600 0.125 0.000 1.025 254 K CA -0.115 56.230 56.287 0.096 0.000 1.104 254 K CB 1.688 34.213 32.500 0.041 0.000 0.855 254 K HN -0.018 nan 8.250 nan 0.000 0.531 255 V N 2.302 122.289 119.914 0.121 0.000 2.398 255 V HA 0.186 4.304 4.120 -0.003 0.000 0.286 255 V C -0.410 175.660 176.094 -0.041 0.000 1.026 255 V CA -0.801 61.489 62.300 -0.017 0.000 0.868 255 V CB 1.037 32.812 31.823 -0.080 0.000 0.982 255 V HN 0.239 nan 8.190 nan 0.000 0.443 256 H N 4.515 123.314 119.070 -0.451 0.000 2.539 256 H HA 0.487 5.042 4.556 -0.003 0.000 0.332 256 H C -0.986 174.042 175.328 -0.501 0.000 1.031 256 H CA -0.542 55.278 56.048 -0.380 0.000 1.206 256 H CB 1.497 31.095 29.762 -0.273 0.000 1.446 256 H HN 0.477 nan 8.280 nan 0.000 0.496 257 F N 0.654 120.613 119.950 0.014 0.000 2.380 257 F HA 0.115 4.640 4.527 -0.003 0.000 0.319 257 F C 1.056 176.840 175.800 -0.027 0.000 1.113 257 F CA -0.735 57.234 58.000 -0.053 0.000 1.056 257 F CB 0.570 39.520 39.000 -0.084 0.000 1.289 257 F HN 0.640 nan 8.300 nan 0.000 0.515 258 N N -0.522 118.285 118.700 0.179 0.000 2.721 258 N HA -0.176 4.563 4.740 -0.003 0.000 0.249 258 N C -1.059 174.515 175.510 0.106 0.000 1.072 258 N CA 0.459 53.579 53.050 0.116 0.000 0.710 258 N CB -0.951 37.610 38.487 0.123 0.000 0.993 258 N HN 0.633 nan 8.380 nan 0.000 0.547 259 A N 0.805 123.645 122.820 0.034 0.000 2.536 259 A HA 0.408 4.726 4.320 -0.003 0.000 0.329 259 A C -0.106 177.469 177.584 -0.015 0.000 1.321 259 A CA -0.415 51.629 52.037 0.011 0.000 0.804 259 A CB 0.753 19.560 19.000 -0.321 0.000 1.126 259 A HN 0.305 nan 8.150 nan 0.000 0.480 260 Q N 2.631 122.490 119.800 0.098 0.000 2.349 260 Q HA 0.462 4.800 4.340 -0.003 0.000 0.254 260 Q C -0.802 175.265 176.000 0.112 0.000 0.980 260 Q CA -0.353 55.495 55.803 0.075 0.000 0.924 260 Q CB 0.943 29.752 28.738 0.117 0.000 1.209 260 Q HN 0.491 nan 8.270 nan 0.000 0.445 261 V N 6.910 126.859 119.914 0.059 0.000 2.585 261 V HA -0.047 4.071 4.120 -0.003 0.000 0.296 261 V C 1.101 177.208 176.094 0.022 0.000 1.035 261 V CA 0.793 63.127 62.300 0.056 0.000 1.084 261 V CB 0.416 32.231 31.823 -0.013 0.000 0.953 261 V HN 0.862 nan 8.190 nan 0.000 0.483 262 I N 0.872 121.444 120.570 0.002 0.000 4.456 262 I HA 0.463 4.632 4.170 -0.003 0.000 0.329 262 I C 0.449 176.510 176.117 -0.094 0.000 1.313 262 I CA 0.015 61.298 61.300 -0.028 0.000 1.205 262 I CB 0.322 38.320 38.000 -0.002 0.000 1.179 262 I HN 0.397 nan 8.210 nan 0.000 0.419 263 K N 2.044 122.370 120.400 -0.125 0.000 2.525 263 K HA 0.700 5.018 4.320 -0.003 0.000 0.254 263 K C -1.415 175.047 176.600 -0.230 0.000 0.934 263 K CA -0.486 55.692 56.287 -0.182 0.000 0.802 263 K CB 3.359 35.798 32.500 -0.103 0.000 1.295 263 K HN 0.030 nan 8.250 nan 0.000 0.433 264 I N 2.735 123.095 120.570 -0.350 0.000 2.512 264 I HA 0.237 4.406 4.170 -0.003 0.000 0.287 264 I C -0.943 175.103 176.117 -0.119 0.000 1.069 264 I CA -0.612 60.524 61.300 -0.272 0.000 1.056 264 I CB 2.181 39.925 38.000 -0.427 0.000 1.229 264 I HN 0.472 nan 8.210 nan 0.000 0.429 265 Q N 5.837 125.613 119.800 -0.039 0.000 2.433 265 Q HA 0.657 4.995 4.340 -0.003 0.000 0.279 265 Q C -1.260 174.756 176.000 0.025 0.000 1.105 265 Q CA -0.934 54.877 55.803 0.014 0.000 0.815 265 Q CB 3.228 31.966 28.738 -0.001 0.000 1.403 265 Q HN 0.611 nan 8.270 nan 0.000 0.435 266 Q N 0.519 120.344 119.800 0.042 0.000 2.482 266 Q HA 0.614 4.952 4.340 -0.003 0.000 0.286 266 Q C -1.566 174.447 176.000 0.022 0.000 1.007 266 Q CA -0.924 54.895 55.803 0.027 0.000 0.801 266 Q CB 1.694 30.460 28.738 0.046 0.000 1.455 266 Q HN 0.689 nan 8.270 nan 0.000 0.398 267 N N -0.283 118.420 118.700 0.006 0.000 3.229 267 N HA 0.329 5.068 4.740 -0.003 0.000 0.315 267 N C -0.589 174.920 175.510 -0.002 0.000 1.520 267 N CA -0.611 52.442 53.050 0.006 0.000 0.769 267 N CB 0.341 38.829 38.487 0.001 0.000 1.766 267 N HN 0.493 nan 8.380 nan 0.000 0.618 268 D N -0.896 119.505 120.400 0.001 0.000 2.263 268 D HA -0.096 4.542 4.640 -0.003 0.000 0.208 268 D C 0.995 177.283 176.300 -0.019 0.000 0.971 268 D CA 1.316 55.316 54.000 -0.000 0.000 0.867 268 D CB 0.078 40.882 40.800 0.007 0.000 0.929 268 D HN 0.434 nan 8.370 nan 0.000 0.492 269 Q N -0.430 119.353 119.800 -0.028 0.000 2.387 269 Q HA 0.149 4.488 4.340 -0.003 0.000 0.212 269 Q C 0.634 176.582 176.000 -0.086 0.000 0.925 269 Q CA 0.706 56.481 55.803 -0.047 0.000 0.901 269 Q CB 0.937 29.659 28.738 -0.027 0.000 1.020 269 Q HN 0.138 nan 8.270 nan 0.000 0.545 270 K N 0.476 120.834 120.400 -0.071 0.000 2.469 270 K HA 0.564 4.883 4.320 -0.003 0.000 0.268 270 K C -0.560 175.998 176.600 -0.069 0.000 1.027 270 K CA -0.758 55.476 56.287 -0.089 0.000 0.893 270 K CB 2.352 34.819 32.500 -0.055 0.000 1.460 270 K HN -0.023 nan 8.250 nan 0.000 0.449 271 V N -2.108 117.761 119.914 -0.076 0.000 2.769 271 V HA 0.750 4.869 4.120 -0.003 0.000 0.312 271 V C -0.582 175.483 176.094 -0.049 0.000 1.061 271 V CA -0.444 61.827 62.300 -0.048 0.000 0.931 271 V CB 1.843 33.640 31.823 -0.043 0.000 1.010 271 V HN 0.679 nan 8.190 nan 0.000 0.433 272 T N 3.338 117.871 114.554 -0.035 0.000 2.840 272 T HA 0.643 4.992 4.350 -0.003 0.000 0.287 272 T C -0.589 174.087 174.700 -0.040 0.000 0.991 272 T CA -0.369 61.711 62.100 -0.033 0.000 0.964 272 T CB 1.460 70.314 68.868 -0.024 0.000 0.954 272 T HN 0.747 nan 8.240 nan 0.000 0.438 273 V N 4.057 123.953 119.914 -0.030 0.000 2.384 273 V HA 0.497 4.616 4.120 -0.003 0.000 0.287 273 V C -0.114 175.999 176.094 0.033 0.000 1.020 273 V CA -0.767 61.522 62.300 -0.019 0.000 0.850 273 V CB 1.677 33.487 31.823 -0.021 0.000 0.987 273 V HN 0.691 nan 8.190 nan 0.000 0.436 274 V N 6.316 126.231 119.914 0.002 0.000 2.435 274 V HA 0.601 4.719 4.120 -0.003 0.000 0.290 274 V C -0.666 175.461 176.094 0.056 0.000 1.030 274 V CA -0.585 61.702 62.300 -0.021 0.000 0.881 274 V CB 1.358 33.141 31.823 -0.066 0.000 0.983 274 V HN 0.891 nan 8.190 nan 0.000 0.445 275 Y N 1.355 121.631 120.300 -0.040 0.000 2.553 275 Y HA 0.793 5.342 4.550 -0.003 0.000 0.347 275 Y C -0.381 175.514 175.900 -0.007 0.000 1.019 275 Y CA -1.330 56.752 58.100 -0.029 0.000 1.032 275 Y CB 1.277 39.716 38.460 -0.034 0.000 1.284 275 Y HN 0.595 nan 8.280 nan 0.000 0.466 276 E N 1.249 121.545 120.200 0.161 0.000 2.283 276 E HA 0.531 4.879 4.350 -0.003 0.000 0.267 276 E C -0.442 176.273 176.600 0.192 0.000 1.045 276 E CA -0.652 55.803 56.400 0.091 0.000 0.884 276 E CB 1.695 31.442 29.700 0.078 0.000 1.106 276 E HN 0.838 nan 8.360 nan 0.000 0.408 277 T N -2.229 112.397 114.554 0.120 0.000 2.724 277 T HA 0.331 4.680 4.350 -0.003 0.000 0.274 277 T C 0.911 175.668 174.700 0.095 0.000 0.984 277 T CA -0.834 61.353 62.100 0.146 0.000 1.024 277 T CB 0.236 69.182 68.868 0.130 0.000 1.320 277 T HN 0.348 nan 8.240 nan 0.000 0.555 278 L N 0.987 122.262 121.223 0.087 0.000 2.376 278 L HA 0.133 4.472 4.340 -0.003 0.000 0.219 278 L C 1.751 178.648 176.870 0.044 0.000 1.133 278 L CA 0.563 55.441 54.840 0.064 0.000 0.816 278 L CB -0.478 41.616 42.059 0.059 0.000 0.933 278 L HN 0.825 nan 8.230 nan 0.000 0.449 279 S N -1.467 114.257 115.700 0.040 0.000 2.677 279 S HA 0.262 4.730 4.470 -0.003 0.000 0.290 279 S C 1.010 175.620 174.600 0.016 0.000 1.124 279 S CA -0.775 57.439 58.200 0.024 0.000 1.017 279 S CB 0.980 64.191 63.200 0.019 0.000 1.215 279 S HN -0.104 nan 8.310 nan 0.000 0.524 280 K N 0.635 121.039 120.400 0.005 0.000 2.366 280 K HA 0.163 4.482 4.320 -0.003 0.000 0.198 280 K C 0.627 177.217 176.600 -0.017 0.000 1.044 280 K CA 0.289 56.574 56.287 -0.003 0.000 0.973 280 K CB -0.607 31.890 32.500 -0.005 0.000 0.767 280 K HN 0.763 nan 8.250 nan 0.000 0.475 281 E N 2.058 122.246 120.200 -0.019 0.000 2.415 281 E HA -0.034 4.314 4.350 -0.003 0.000 0.263 281 E C -0.655 175.895 176.600 -0.084 0.000 0.995 281 E CA 0.304 56.677 56.400 -0.045 0.000 0.915 281 E CB 0.444 30.124 29.700 -0.034 0.000 0.951 281 E HN 0.049 nan 8.360 nan 0.000 0.449 282 T N 2.930 117.406 114.554 -0.131 0.000 3.241 282 T HA 0.396 4.744 4.350 -0.003 0.000 0.387 282 T C -2.540 171.967 174.700 -0.322 0.000 1.451 282 T CA -1.924 60.049 62.100 -0.212 0.000 1.363 282 T CB 0.994 69.784 68.868 -0.129 0.000 1.074 282 T HN 0.232 nan 8.240 nan 0.000 0.598 283 P HA 0.312 nan 4.420 nan 0.000 0.269 283 P C -0.311 176.710 177.300 -0.465 0.000 1.217 283 P CA -0.218 62.578 63.100 -0.508 0.000 0.783 283 P CB 0.580 31.913 31.700 -0.612 0.000 0.898 284 S N 0.882 116.463 115.700 -0.198 0.000 2.502 284 S HA 0.546 5.015 4.470 -0.003 0.000 0.304 284 S C -1.191 173.415 174.600 0.010 0.000 1.097 284 S CA -0.728 57.421 58.200 -0.085 0.000 1.045 284 S CB 0.622 63.785 63.200 -0.062 0.000 1.019 284 S HN 0.245 nan 8.310 nan 0.000 0.481 285 V N 5.085 125.037 119.914 0.063 0.000 2.540 285 V HA 0.689 4.808 4.120 -0.003 0.000 0.302 285 V C -0.432 175.679 176.094 0.028 0.000 1.035 285 V CA -0.095 62.258 62.300 0.088 0.000 0.873 285 V CB 1.916 33.819 31.823 0.133 0.000 0.992 285 V HN 0.955 nan 8.190 nan 0.000 0.428 286 T N 6.440 121.022 114.554 0.047 0.000 2.829 286 T HA 0.867 5.215 4.350 -0.003 0.000 0.282 286 T C -0.077 174.624 174.700 0.001 0.000 0.990 286 T CA 0.324 62.433 62.100 0.014 0.000 1.028 286 T CB 1.404 70.293 68.868 0.034 0.000 0.951 286 T HN 1.263 nan 8.240 nan 0.000 0.460 287 A N 2.007 124.766 122.820 -0.103 0.000 2.568 287 A HA 0.645 4.963 4.320 -0.003 0.000 0.291 287 A C 0.221 177.723 177.584 -0.137 0.000 1.159 287 A CA -0.647 51.272 52.037 -0.197 0.000 0.679 287 A CB 0.832 19.480 19.000 -0.586 0.000 1.285 287 A HN 0.661 nan 8.150 nan 0.000 0.428 288 D N -1.137 119.184 120.400 -0.131 0.000 2.183 288 D HA 0.152 4.790 4.640 -0.003 0.000 0.205 288 D C -0.544 175.393 176.300 -0.606 0.000 0.962 288 D CA 1.933 55.742 54.000 -0.319 0.000 0.849 288 D CB 0.142 40.817 40.800 -0.209 0.000 0.978 288 D HN 0.466 nan 8.370 nan 0.000 0.488 289 Y N -1.126 119.143 120.300 -0.051 0.000 2.625 289 Y HA 0.447 4.996 4.550 -0.002 0.000 0.338 289 Y C -0.593 175.262 175.900 -0.074 0.000 1.123 289 Y CA -1.132 56.951 58.100 -0.027 0.000 1.046 289 Y CB 2.408 40.830 38.460 -0.065 0.000 1.299 289 Y HN -0.364 nan 8.280 nan 0.000 0.464 290 V N 3.591 123.597 119.914 0.153 0.000 2.760 290 V HA 0.635 4.754 4.120 -0.003 0.000 0.309 290 V C -1.593 174.517 176.094 0.027 0.000 1.077 290 V CA -0.717 61.600 62.300 0.028 0.000 0.910 290 V CB 1.641 33.457 31.823 -0.012 0.000 1.008 290 V HN 0.667 nan 8.190 nan 0.000 0.424 291 I N 6.873 127.421 120.570 -0.037 0.000 2.382 291 I HA 0.416 4.585 4.170 -0.003 0.000 0.285 291 I C -0.402 175.662 176.117 -0.089 0.000 1.007 291 I CA -0.925 60.340 61.300 -0.059 0.000 1.142 291 I CB 1.895 39.864 38.000 -0.051 0.000 1.289 291 I HN 0.302 nan 8.210 nan 0.000 0.453 292 V N 5.770 125.573 119.914 -0.185 0.000 2.408 292 V HA 0.063 4.181 4.120 -0.003 0.000 0.267 292 V C 0.328 176.474 176.094 0.087 0.000 1.047 292 V CA -0.126 62.142 62.300 -0.053 0.000 0.937 292 V CB 0.904 32.688 31.823 -0.065 0.000 0.999 292 V HN 0.912 nan 8.190 nan 0.000 0.472 293 C N 3.684 123.042 119.300 0.095 0.000 2.660 293 C HA 0.313 4.772 4.460 -0.003 0.000 0.265 293 C C 1.330 176.411 174.990 0.152 0.000 1.573 293 C CA -0.398 58.690 59.018 0.115 0.000 1.751 293 C CB -1.189 26.578 27.740 0.043 0.000 3.033 293 C HN 0.960 nan 8.230 nan 0.000 0.511 294 T N -1.291 113.393 114.554 0.218 0.000 2.884 294 T HA 0.544 4.892 4.350 -0.003 0.000 0.277 294 T C 0.474 175.355 174.700 0.302 0.000 0.976 294 T CA -0.022 62.200 62.100 0.203 0.000 0.956 294 T CB 0.772 69.745 68.868 0.175 0.000 1.113 294 T HN 0.403 nan 8.240 nan 0.000 0.554 295 T N -0.643 114.038 114.554 0.212 0.000 2.813 295 T HA 0.246 4.594 4.350 -0.003 0.000 0.297 295 T C 1.713 176.420 174.700 0.012 0.000 1.036 295 T CA -0.189 62.030 62.100 0.197 0.000 1.044 295 T CB 0.477 69.365 68.868 0.034 0.000 0.993 295 T HN 0.847 nan 8.240 nan 0.000 0.535 296 S N 1.117 116.605 115.700 -0.354 0.000 2.382 296 S HA -0.176 4.293 4.470 -0.003 0.000 0.228 296 S C 2.004 176.438 174.600 -0.276 0.000 1.027 296 S CA 0.595 58.372 58.200 -0.705 0.000 0.991 296 S CB -0.541 62.063 63.200 -0.993 0.000 0.823 296 S HN 0.738 nan 8.310 nan 0.000 0.469 297 R N 1.503 121.871 120.500 -0.221 0.000 2.092 297 R HA 0.131 4.470 4.340 -0.003 0.000 0.231 297 R C 2.708 178.973 176.300 -0.058 0.000 1.119 297 R CA 1.158 57.169 56.100 -0.149 0.000 0.970 297 R CB -0.721 29.455 30.300 -0.206 0.000 0.864 297 R HN 0.568 nan 8.270 nan 0.000 0.440 298 A N 0.687 123.494 122.820 -0.022 0.000 2.019 298 A HA -0.087 4.231 4.320 -0.003 0.000 0.219 298 A C 2.253 179.902 177.584 0.109 0.000 1.164 298 A CA 1.092 53.164 52.037 0.058 0.000 0.644 298 A CB -0.315 18.745 19.000 0.100 0.000 0.805 298 A HN 0.110 nan 8.150 nan 0.000 0.449 299 V N 0.112 120.100 119.914 0.124 0.000 2.407 299 V HA -0.255 3.864 4.120 -0.003 0.000 0.248 299 V C 2.430 178.679 176.094 0.258 0.000 1.055 299 V CA 2.091 64.542 62.300 0.253 0.000 1.049 299 V CB -0.827 31.139 31.823 0.238 0.000 0.662 299 V HN 0.553 nan 8.190 nan 0.000 0.455 300 R N -0.268 120.303 120.500 0.118 0.000 2.285 300 R HA 0.026 4.364 4.340 -0.003 0.000 0.213 300 R C 1.942 178.307 176.300 0.108 0.000 1.068 300 R CA 0.811 56.971 56.100 0.099 0.000 1.004 300 R CB -0.248 30.064 30.300 0.021 0.000 0.873 300 R HN 0.456 nan 8.270 nan 0.000 0.467 301 L N 0.414 121.699 121.223 0.102 0.000 2.446 301 L HA 0.137 4.475 4.340 -0.003 0.000 0.219 301 L C 0.770 177.681 176.870 0.069 0.000 1.116 301 L CA 0.165 55.049 54.840 0.074 0.000 0.844 301 L CB 0.091 42.188 42.059 0.064 0.000 0.970 301 L HN 0.068 nan 8.230 nan 0.000 0.457 302 I N 0.760 121.389 120.570 0.098 0.000 2.395 302 I HA 0.059 4.227 4.170 -0.003 0.000 0.289 302 I C 0.506 176.598 176.117 -0.042 0.000 1.023 302 I CA -0.125 61.153 61.300 -0.036 0.000 1.350 302 I CB 1.111 39.014 38.000 -0.162 0.000 1.409 302 I HN -0.021 nan 8.210 nan 0.000 0.507 303 K N 6.643 126.971 120.400 -0.121 0.000 2.285 303 K HA 0.361 4.679 4.320 -0.003 0.000 0.286 303 K C -1.323 175.186 176.600 -0.151 0.000 1.072 303 K CA -0.256 56.010 56.287 -0.036 0.000 0.913 303 K CB 0.473 32.959 32.500 -0.023 0.000 1.067 303 K HN 0.277 nan 8.250 nan 0.000 0.479 304 F N 2.933 122.909 119.950 0.043 0.000 2.421 304 F HA 0.311 4.837 4.527 -0.003 0.000 0.337 304 F C 0.337 176.157 175.800 0.035 0.000 1.105 304 F CA -0.584 57.444 58.000 0.048 0.000 1.049 304 F CB 1.593 40.637 39.000 0.072 0.000 1.139 304 F HN 0.544 nan 8.300 nan 0.000 0.479 305 N N 4.230 123.044 118.700 0.189 0.000 2.533 305 N HA 0.324 5.062 4.740 -0.003 0.000 0.289 305 N C -2.951 172.624 175.510 0.107 0.000 1.103 305 N CA -1.784 51.337 53.050 0.117 0.000 0.877 305 N CB 1.901 40.423 38.487 0.059 0.000 1.419 305 N HN 0.174 nan 8.380 nan 0.000 0.517 306 P HA 0.195 nan 4.420 nan 0.000 0.272 306 P C -2.771 174.611 177.300 0.137 0.000 1.230 306 P CA -0.847 62.309 63.100 0.094 0.000 0.788 306 P CB 0.337 32.075 31.700 0.064 0.000 0.949 307 P HA 0.103 nan 4.420 nan 0.000 0.270 307 P C 0.052 177.372 177.300 0.032 0.000 1.223 307 P CA 0.004 63.174 63.100 0.117 0.000 0.785 307 P CB 0.591 32.337 31.700 0.077 0.000 0.923 308 L N 1.486 122.669 121.223 -0.068 0.000 2.453 308 L HA 0.087 4.425 4.340 -0.003 0.000 0.272 308 L C 1.189 178.003 176.870 -0.093 0.000 1.182 308 L CA -0.296 54.441 54.840 -0.172 0.000 0.858 308 L CB -0.430 41.415 42.059 -0.356 0.000 1.120 308 L HN 0.273 nan 8.230 nan 0.000 0.474 309 L N 4.685 125.862 121.223 -0.076 0.000 2.499 309 L HA -0.025 4.313 4.340 -0.003 0.000 0.281 309 L C -1.115 175.725 176.870 -0.049 0.000 1.234 309 L CA -1.119 53.694 54.840 -0.046 0.000 0.839 309 L CB -0.114 41.925 42.059 -0.034 0.000 1.104 309 L HN 0.467 nan 8.230 nan 0.000 0.500 310 P HA -0.229 nan 4.420 nan 0.000 0.217 310 P C 1.111 178.422 177.300 0.018 0.000 1.162 310 P CA 1.633 64.733 63.100 -0.001 0.000 0.901 310 P CB 0.139 31.849 31.700 0.017 0.000 0.793 311 K N -0.374 120.030 120.400 0.007 0.000 2.026 311 K HA -0.175 4.144 4.320 -0.003 0.000 0.208 311 K C 2.222 178.793 176.600 -0.048 0.000 1.048 311 K CA 1.394 57.684 56.287 0.005 0.000 0.929 311 K CB -0.334 32.156 32.500 -0.016 0.000 0.713 311 K HN 0.107 nan 8.250 nan 0.000 0.439 312 K N 0.959 121.299 120.400 -0.100 0.000 2.057 312 K HA -0.112 4.206 4.320 -0.003 0.000 0.206 312 K C 2.164 178.643 176.600 -0.202 0.000 1.050 312 K CA 1.171 57.346 56.287 -0.187 0.000 0.935 312 K CB -0.103 32.240 32.500 -0.260 0.000 0.715 312 K HN 0.105 nan 8.250 nan 0.000 0.439 313 A N 1.194 123.927 122.820 -0.145 0.000 1.883 313 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 313 A C 2.130 179.659 177.584 -0.092 0.000 1.186 313 A CA 1.945 53.909 52.037 -0.123 0.000 0.624 313 A CB -1.055 17.896 19.000 -0.080 0.000 0.822 313 A HN 0.534 nan 8.150 nan 0.000 0.444 314 H N 0.226 119.193 119.070 -0.171 0.000 2.353 314 H HA 0.006 4.560 4.556 -0.003 0.000 0.300 314 H C 2.329 177.365 175.328 -0.486 0.000 1.090 314 H CA 1.659 57.594 56.048 -0.188 0.000 1.327 314 H CB -0.621 29.124 29.762 -0.028 0.000 1.383 314 H HN 0.386 nan 8.280 nan 0.000 0.508 315 A N 0.877 123.372 122.820 -0.541 0.000 1.883 315 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 315 A C 2.859 180.046 177.584 -0.662 0.000 1.186 315 A CA 1.605 52.973 52.037 -1.115 0.000 0.624 315 A CB -1.005 17.629 19.000 -0.610 0.000 0.822 315 A HN 0.441 nan 8.150 nan 0.000 0.444 316 L N -1.087 119.903 121.223 -0.388 0.000 2.131 316 L HA -0.185 4.153 4.340 -0.003 0.000 0.210 316 L C 2.763 179.500 176.870 -0.223 0.000 1.092 316 L CA 1.781 56.437 54.840 -0.307 0.000 0.759 316 L CB -0.446 41.462 42.059 -0.252 0.000 0.903 316 L HN 0.522 nan 8.230 nan 0.000 0.435 317 R N -0.246 120.147 120.500 -0.178 0.000 2.062 317 R HA -0.099 4.240 4.340 -0.003 0.000 0.229 317 R C 2.218 178.481 176.300 -0.061 0.000 1.128 317 R CA 1.782 57.828 56.100 -0.089 0.000 0.960 317 R CB -0.063 30.206 30.300 -0.051 0.000 0.855 317 R HN 0.145 nan 8.270 nan 0.000 0.432 318 S N 0.057 115.684 115.700 -0.121 0.000 2.478 318 S HA 0.115 4.583 4.470 -0.003 0.000 0.222 318 S C 0.334 174.898 174.600 -0.061 0.000 1.008 318 S CA -0.016 58.153 58.200 -0.051 0.000 0.928 318 S CB 0.444 63.672 63.200 0.047 0.000 0.781 318 S HN 0.080 nan 8.310 nan 0.000 0.518 319 V N 3.633 123.401 119.914 -0.244 0.000 2.539 319 V HA -0.062 4.056 4.120 -0.003 0.000 0.300 319 V C 0.407 176.572 176.094 0.119 0.000 1.019 319 V CA 0.393 62.613 62.300 -0.132 0.000 1.160 319 V CB -0.495 31.219 31.823 -0.182 0.000 0.901 319 V HN 0.428 nan 8.190 nan 0.000 0.481 320 H N 5.107 124.215 119.070 0.063 0.000 2.551 320 H HA 0.487 5.042 4.556 -0.003 0.000 0.358 320 H C -1.023 174.346 175.328 0.069 0.000 1.151 320 H CA -0.034 56.107 56.048 0.156 0.000 1.374 320 H CB 0.615 30.487 29.762 0.184 0.000 1.473 320 H HN 0.541 nan 8.280 nan 0.000 0.574 321 Y N 1.563 121.567 120.300 -0.493 0.000 2.477 321 Y HA 0.312 4.861 4.550 -0.002 0.000 0.347 321 Y C -0.210 175.439 175.900 -0.418 0.000 0.981 321 Y CA -1.015 56.906 58.100 -0.298 0.000 1.033 321 Y CB 1.445 39.810 38.460 -0.158 0.000 1.245 321 Y HN 0.659 nan 8.280 nan 0.000 0.455 322 R N 0.755 121.243 120.500 -0.020 0.000 2.604 322 R HA 0.775 5.113 4.340 -0.003 0.000 0.287 322 R C -0.728 175.634 176.300 0.103 0.000 0.970 322 R CA -0.724 55.405 56.100 0.048 0.000 0.946 322 R CB 1.442 31.778 30.300 0.061 0.000 1.127 322 R HN 0.549 nan 8.270 nan 0.000 0.473 323 S N 0.333 116.113 115.700 0.133 0.000 2.600 323 S HA 0.476 4.945 4.470 -0.003 0.000 0.265 323 S C 0.078 174.791 174.600 0.189 0.000 1.325 323 S CA 0.141 58.445 58.200 0.172 0.000 1.002 323 S CB 1.234 64.541 63.200 0.179 0.000 0.921 323 S HN 0.776 nan 8.310 nan 0.000 0.554 324 G N 0.838 109.802 108.800 0.273 0.000 2.668 324 G HA2 0.527 4.485 3.960 -0.003 0.000 0.284 324 G HA3 0.527 4.485 3.960 -0.003 0.000 0.284 324 G C -1.196 173.964 174.900 0.433 0.000 1.456 324 G CA -0.438 44.876 45.100 0.356 0.000 1.214 324 G HN 0.559 nan 8.290 nan 0.000 0.568 325 T N 2.036 116.809 114.554 0.365 0.000 2.881 325 T HA 0.534 4.882 4.350 -0.003 0.000 0.290 325 T C -0.433 174.364 174.700 0.162 0.000 1.000 325 T CA -0.587 61.645 62.100 0.221 0.000 0.978 325 T CB 1.807 70.758 68.868 0.138 0.000 0.997 325 T HN 0.412 nan 8.240 nan 0.000 0.443 326 K N 2.845 123.260 120.400 0.024 0.000 2.376 326 K HA 0.610 4.929 4.320 -0.003 0.000 0.257 326 K C -0.935 175.456 176.600 -0.348 0.000 0.939 326 K CA -0.658 55.497 56.287 -0.220 0.000 0.809 326 K CB 2.205 34.506 32.500 -0.332 0.000 1.121 326 K HN 0.487 nan 8.250 nan 0.000 0.425 327 I N 3.896 124.148 120.570 -0.530 0.000 2.355 327 I HA 0.323 4.492 4.170 -0.003 0.000 0.288 327 I C -0.892 174.891 176.117 -0.557 0.000 0.999 327 I CA -0.758 60.269 61.300 -0.454 0.000 1.163 327 I CB 0.631 38.317 38.000 -0.523 0.000 1.316 327 I HN 0.358 nan 8.210 nan 0.000 0.454 328 F N 6.541 126.345 119.950 -0.244 0.000 2.436 328 F HA 0.542 5.068 4.527 -0.003 0.000 0.340 328 F C -0.085 175.532 175.800 -0.304 0.000 1.113 328 F CA -0.669 57.194 58.000 -0.229 0.000 1.022 328 F CB 1.136 40.048 39.000 -0.147 0.000 1.128 328 F HN 0.117 nan 8.300 nan 0.000 0.466 329 L N 3.137 124.252 121.223 -0.179 0.000 2.333 329 L HA 0.478 4.816 4.340 -0.003 0.000 0.280 329 L C -0.367 176.321 176.870 -0.303 0.000 1.004 329 L CA -0.554 54.130 54.840 -0.261 0.000 0.820 329 L CB 1.917 43.846 42.059 -0.217 0.000 1.247 329 L HN 0.562 nan 8.230 nan 0.000 0.416 330 T N 1.997 116.202 114.554 -0.582 0.000 2.744 330 T HA 0.372 4.721 4.350 -0.003 0.000 0.291 330 T C -0.257 174.267 174.700 -0.293 0.000 0.957 330 T CA -0.241 61.447 62.100 -0.686 0.000 1.002 330 T CB 0.486 68.575 68.868 -1.299 0.000 0.919 330 T HN 0.539 nan 8.240 nan 0.000 0.468 331 c N 2.920 121.493 118.600 -0.044 0.000 2.456 331 c HA 0.539 5.107 4.570 -0.003 0.000 0.325 331 c C 1.953 176.111 174.090 0.113 0.000 1.217 331 c CA -0.810 55.614 56.329 0.158 0.000 1.687 331 c CB 1.140 43.853 42.510 0.338 0.000 2.270 331 c HN 1.018 nan 8.230 nan 0.000 0.499 332 T N -2.226 112.413 114.554 0.142 0.000 3.044 332 T HA 0.089 4.437 4.350 -0.003 0.000 0.250 332 T C 0.453 175.150 174.700 -0.004 0.000 1.081 332 T CA 0.426 62.580 62.100 0.089 0.000 1.040 332 T CB -0.127 68.816 68.868 0.126 0.000 0.962 332 T HN 0.641 nan 8.240 nan 0.000 0.506 333 T N 2.645 117.166 114.554 -0.056 0.000 2.892 333 T HA 0.340 4.688 4.350 -0.003 0.000 0.311 333 T C -0.446 173.980 174.700 -0.457 0.000 1.033 333 T CA -0.739 61.169 62.100 -0.320 0.000 0.991 333 T CB 1.378 69.834 68.868 -0.686 0.000 0.981 333 T HN 0.170 nan 8.240 nan 0.000 0.457 334 K N 3.542 123.518 120.400 -0.707 0.000 2.480 334 K HA 0.132 4.450 4.320 -0.003 0.000 0.241 334 K C 1.134 176.800 176.600 -1.557 0.000 1.261 334 K CA -0.268 55.052 56.287 -1.610 0.000 1.193 334 K CB -0.437 31.274 32.500 -1.314 0.000 1.598 334 K HN 0.688 nan 8.250 nan 0.000 0.278 335 F N -0.533 118.851 119.950 -0.944 0.000 2.192 335 F HA -0.220 4.306 4.527 -0.003 0.000 0.301 335 F C 1.575 177.156 175.800 -0.365 0.000 1.079 335 F CA 0.479 58.163 58.000 -0.526 0.000 1.303 335 F CB -0.869 38.007 39.000 -0.205 0.000 1.024 335 F HN 0.417 nan 8.300 nan 0.000 0.494 336 W N 1.400 122.239 121.300 -0.769 0.000 2.392 336 W HA 0.030 4.689 4.660 -0.003 0.000 0.279 336 W C 1.573 177.889 176.519 -0.338 0.000 1.225 336 W CA 1.000 58.047 57.345 -0.497 0.000 1.233 336 W CB -1.294 27.767 29.460 -0.665 0.000 1.122 336 W HN 0.110 nan 8.180 nan 0.000 0.561 337 E N 0.906 120.680 120.200 -0.710 0.000 2.265 337 E HA -0.183 4.166 4.350 -0.003 0.000 0.196 337 E C 1.298 177.743 176.600 -0.259 0.000 0.996 337 E CA 1.322 57.404 56.400 -0.530 0.000 0.832 337 E CB -0.360 29.024 29.700 -0.527 0.000 0.756 337 E HN 0.344 nan 8.360 nan 0.000 0.491 338 D N 1.039 121.339 120.400 -0.167 0.000 2.310 338 D HA -0.099 4.539 4.640 -0.003 0.000 0.212 338 D C 0.836 177.160 176.300 0.041 0.000 0.965 338 D CA 0.825 54.803 54.000 -0.037 0.000 0.879 338 D CB -0.051 40.757 40.800 0.014 0.000 0.921 338 D HN 0.119 nan 8.370 nan 0.000 0.510 339 D N -0.668 119.773 120.400 0.068 0.000 2.339 339 D HA 0.154 4.792 4.640 -0.003 0.000 0.217 339 D C 1.429 177.700 176.300 -0.048 0.000 1.050 339 D CA 0.294 54.366 54.000 0.121 0.000 0.856 339 D CB 0.611 41.613 40.800 0.336 0.000 0.922 339 D HN 0.204 nan 8.370 nan 0.000 0.518 340 G N 1.291 110.033 108.800 -0.097 0.000 2.136 340 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.242 340 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.242 340 G C 0.267 175.035 174.900 -0.221 0.000 0.989 340 G CA -0.277 44.763 45.100 -0.100 0.000 0.682 340 G HN 0.360 nan 8.290 nan 0.000 0.522 341 I N 1.600 121.941 120.570 -0.380 0.000 2.342 341 I HA 0.377 4.545 4.170 -0.003 0.000 0.291 341 I C 0.085 175.828 176.117 -0.624 0.000 1.010 341 I CA -0.567 60.477 61.300 -0.426 0.000 1.308 341 I CB 0.818 38.525 38.000 -0.488 0.000 1.400 341 I HN 0.084 nan 8.210 nan 0.000 0.488 342 H N 5.414 124.445 119.070 -0.065 0.000 2.974 342 H HA 0.392 4.947 4.556 -0.003 0.000 0.285 342 H C 0.313 175.605 175.328 -0.060 0.000 1.227 342 H CA -0.190 55.847 56.048 -0.019 0.000 1.569 342 H CB 1.383 31.125 29.762 -0.034 0.000 1.648 342 H HN 0.909 nan 8.280 nan 0.000 0.521 343 G N 1.180 109.978 108.800 -0.003 0.000 2.796 343 G HA2 0.218 4.176 3.960 -0.003 0.000 0.571 343 G HA3 0.218 4.176 3.960 -0.003 0.000 0.571 343 G C 0.224 175.087 174.900 -0.062 0.000 1.370 343 G CA -0.177 44.874 45.100 -0.083 0.000 0.856 343 G HN 1.334 nan 8.290 nan 0.000 0.538 344 G N -0.784 107.950 108.800 -0.110 0.000 2.615 344 G HA2 0.499 4.457 3.960 -0.003 0.000 0.218 344 G HA3 0.499 4.457 3.960 -0.003 0.000 0.218 344 G C -0.193 174.699 174.900 -0.013 0.000 1.339 344 G CA 1.004 46.071 45.100 -0.055 0.000 0.884 344 G HN 2.629 nan 8.290 nan 0.000 0.559 345 K N -1.812 118.546 120.400 -0.070 0.000 2.556 345 K HA 0.769 5.087 4.320 -0.003 0.000 0.274 345 K C -0.829 175.732 176.600 -0.065 0.000 0.966 345 K CA -0.648 55.519 56.287 -0.200 0.000 0.865 345 K CB 1.587 33.630 32.500 -0.763 0.000 1.444 345 K HN 0.765 nan 8.250 nan 0.000 0.433 346 S N 0.467 116.158 115.700 -0.015 0.000 2.549 346 S HA 0.536 5.005 4.470 -0.003 0.000 0.297 346 S C -0.952 173.557 174.600 -0.151 0.000 1.115 346 S CA -0.568 57.618 58.200 -0.023 0.000 1.059 346 S CB 1.714 65.020 63.200 0.177 0.000 1.046 346 S HN 0.550 nan 8.310 nan 0.000 0.506 347 T N 1.874 116.287 114.554 -0.236 0.000 2.841 347 T HA 0.695 5.043 4.350 -0.003 0.000 0.283 347 T C -0.341 174.274 174.700 -0.142 0.000 1.000 347 T CA -0.491 61.432 62.100 -0.295 0.000 0.977 347 T CB 1.743 70.504 68.868 -0.178 0.000 0.979 347 T HN 0.559 nan 8.240 nan 0.000 0.446 348 T N 0.509 114.904 114.554 -0.264 0.000 2.843 348 T HA 0.416 4.764 4.350 -0.003 0.000 0.302 348 T C -0.647 173.970 174.700 -0.139 0.000 1.232 348 T CA -0.720 61.343 62.100 -0.062 0.000 1.009 348 T CB 1.429 70.319 68.868 0.036 0.000 1.254 348 T HN 0.594 nan 8.240 nan 0.000 0.504 349 D N 1.462 121.840 120.400 -0.037 0.000 2.340 349 D HA 0.231 4.870 4.640 -0.003 0.000 0.217 349 D C 0.772 177.025 176.300 -0.079 0.000 1.081 349 D CA -0.121 53.838 54.000 -0.067 0.000 0.842 349 D CB -0.225 40.554 40.800 -0.035 0.000 0.934 349 D HN 0.360 nan 8.370 nan 0.000 0.511 350 L N 0.227 121.425 121.223 -0.041 0.000 2.472 350 L HA 0.205 4.543 4.340 -0.003 0.000 0.260 350 L C -1.094 175.681 176.870 -0.158 0.000 1.209 350 L CA -1.762 53.038 54.840 -0.067 0.000 0.817 350 L CB 0.553 42.611 42.059 -0.002 0.000 1.106 350 L HN -0.245 nan 8.230 nan 0.000 0.479 351 P HA -0.162 nan 4.420 nan 0.000 0.217 351 P C 1.392 178.714 177.300 0.038 0.000 1.148 351 P CA 1.194 64.075 63.100 -0.365 0.000 0.834 351 P CB 0.213 31.525 31.700 -0.646 0.000 0.783 352 S N -1.463 114.300 115.700 0.105 0.000 2.419 352 S HA -0.157 4.311 4.470 -0.003 0.000 0.233 352 S C 1.236 175.851 174.600 0.026 0.000 1.016 352 S CA 0.880 59.155 58.200 0.124 0.000 0.974 352 S CB -0.440 62.772 63.200 0.020 0.000 0.786 352 S HN 0.031 nan 8.310 nan 0.000 0.492 353 R N -1.002 119.430 120.500 -0.114 0.000 1.396 353 R HA -0.227 4.112 4.340 -0.003 0.000 0.053 353 R C -0.516 175.322 176.300 -0.771 0.000 0.951 353 R CA 2.103 57.978 56.100 -0.375 0.000 1.960 353 R CB -1.466 28.732 30.300 -0.169 0.000 0.309 353 R HN 0.498 nan 8.270 nan 0.000 0.719 354 F N 0.468 120.395 119.950 -0.038 0.000 2.539 354 F HA 0.520 5.045 4.527 -0.003 0.000 0.318 354 F C 0.171 175.900 175.800 -0.118 0.000 1.135 354 F CA -0.911 57.030 58.000 -0.099 0.000 0.915 354 F CB 1.616 40.588 39.000 -0.046 0.000 1.176 354 F HN -0.152 nan 8.300 nan 0.000 0.440 355 I N 4.018 124.500 120.570 -0.147 0.000 2.339 355 I HA 0.255 4.423 4.170 -0.003 0.000 0.290 355 I C -0.855 174.882 176.117 -0.634 0.000 0.994 355 I CA -1.033 60.072 61.300 -0.324 0.000 1.191 355 I CB 0.883 38.672 38.000 -0.351 0.000 1.343 355 I HN 0.503 nan 8.210 nan 0.000 0.458 356 Y N 5.968 125.976 120.300 -0.487 0.000 2.330 356 Y HA 0.420 4.969 4.550 -0.003 0.000 0.336 356 Y C -0.278 175.169 175.900 -0.754 0.000 1.036 356 Y CA -0.322 57.512 58.100 -0.444 0.000 1.125 356 Y CB 1.277 39.662 38.460 -0.125 0.000 1.194 356 Y HN 0.340 nan 8.280 nan 0.000 0.469 357 Y N 4.139 124.267 120.300 -0.286 0.000 2.361 357 Y HA 0.380 4.928 4.550 -0.003 0.000 0.332 357 Y C -2.065 173.597 175.900 -0.397 0.000 1.101 357 Y CA -3.051 54.717 58.100 -0.553 0.000 1.137 357 Y CB 0.639 38.713 38.460 -0.644 0.000 1.207 357 Y HN 0.428 nan 8.280 nan 0.000 0.463 358 P HA -0.048 nan 4.420 nan 0.000 0.266 358 P C -0.409 176.716 177.300 -0.291 0.000 1.195 358 P CA 0.182 63.073 63.100 -0.348 0.000 0.768 358 P CB 0.981 32.433 31.700 -0.414 0.000 0.838 359 N N 0.748 119.244 118.700 -0.339 0.000 2.236 359 N HA 0.021 4.760 4.740 -0.003 0.000 0.196 359 N C 0.505 175.975 175.510 -0.065 0.000 1.114 359 N CA 0.181 53.138 53.050 -0.155 0.000 0.859 359 N CB 0.173 38.596 38.487 -0.108 0.000 0.982 359 N HN 0.673 nan 8.380 nan 0.000 0.493 360 H N -1.476 117.542 119.070 -0.085 0.000 2.894 360 H HA 0.446 5.000 4.556 -0.003 0.000 0.368 360 H C -0.910 174.257 175.328 -0.269 0.000 1.181 360 H CA -0.719 55.242 56.048 -0.145 0.000 1.146 360 H CB 0.980 30.648 29.762 -0.157 0.000 1.839 360 H HN -0.228 nan 8.280 nan 0.000 0.557 361 N N 0.462 119.095 118.700 -0.112 0.000 2.404 361 N HA 0.355 5.093 4.740 -0.003 0.000 0.297 361 N C -1.135 174.262 175.510 -0.189 0.000 1.163 361 N CA -0.403 52.561 53.050 -0.143 0.000 0.864 361 N CB 2.054 40.536 38.487 -0.009 0.000 1.247 361 N HN 0.402 nan 8.380 nan 0.000 0.510 362 F N -0.013 120.034 119.950 0.160 0.000 2.482 362 F HA 0.218 4.743 4.527 -0.003 0.000 0.331 362 F C 1.829 177.704 175.800 0.126 0.000 1.115 362 F CA -0.749 57.351 58.000 0.167 0.000 0.955 362 F CB 1.800 40.917 39.000 0.196 0.000 1.136 362 F HN 0.379 nan 8.300 nan 0.000 0.452 363 T N 0.773 115.519 114.554 0.321 0.000 2.653 363 T HA -0.317 4.031 4.350 -0.003 0.000 0.267 363 T C 1.527 176.328 174.700 0.169 0.000 1.037 363 T CA 2.356 64.574 62.100 0.198 0.000 1.159 363 T CB -0.418 68.549 68.868 0.166 0.000 0.859 363 T HN 0.655 nan 8.240 nan 0.000 0.449 364 N N 1.137 119.953 118.700 0.193 0.000 2.571 364 N HA 0.188 4.927 4.740 -0.003 0.000 0.189 364 N C 1.230 176.823 175.510 0.138 0.000 1.154 364 N CA 0.906 54.046 53.050 0.151 0.000 0.907 364 N CB -0.703 37.879 38.487 0.157 0.000 0.977 364 N HN 0.571 nan 8.380 nan 0.000 0.449 365 G N -1.469 107.423 108.800 0.153 0.000 2.159 365 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.256 365 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.256 365 G C -0.153 174.817 174.900 0.117 0.000 0.977 365 G CA 0.254 45.415 45.100 0.101 0.000 0.652 365 G HN 0.331 nan 8.290 nan 0.000 0.531 366 V N 0.596 120.635 119.914 0.209 0.000 2.715 366 V HA 0.601 4.720 4.120 -0.003 0.000 0.299 366 V C 1.084 177.360 176.094 0.305 0.000 1.054 366 V CA 0.779 63.203 62.300 0.207 0.000 1.077 366 V CB 1.537 33.466 31.823 0.177 0.000 0.972 366 V HN 0.962 nan 8.190 nan 0.000 0.484 367 G N 3.035 111.975 108.800 0.232 0.000 2.617 367 G HA2 0.600 4.559 3.960 -0.003 0.000 0.306 367 G HA3 0.600 4.559 3.960 -0.003 0.000 0.306 367 G C -1.489 173.555 174.900 0.240 0.000 1.360 367 G CA -0.424 44.880 45.100 0.340 0.000 0.983 367 G HN 0.545 nan 8.290 nan 0.000 0.496 368 V N 3.500 123.481 119.914 0.112 0.000 2.384 368 V HA 0.489 4.607 4.120 -0.003 0.000 0.287 368 V C 0.371 176.355 176.094 -0.184 0.000 1.020 368 V CA -0.642 61.635 62.300 -0.038 0.000 0.850 368 V CB 0.927 32.791 31.823 0.068 0.000 0.987 368 V HN 0.737 nan 8.190 nan 0.000 0.436 369 I N 3.199 123.579 120.570 -0.318 0.000 2.607 369 I HA 0.750 4.918 4.170 -0.003 0.000 0.305 369 I C -0.744 175.149 176.117 -0.374 0.000 0.995 369 I CA -0.784 60.206 61.300 -0.516 0.000 1.148 369 I CB 1.901 39.450 38.000 -0.753 0.000 1.323 369 I HN 0.381 nan 8.210 nan 0.000 0.461 370 I N 3.410 123.734 120.570 -0.410 0.000 2.533 370 I HA 0.612 4.780 4.170 -0.003 0.000 0.290 370 I C -0.185 175.754 176.117 -0.296 0.000 1.056 370 I CA -0.804 60.225 61.300 -0.452 0.000 1.057 370 I CB 2.054 39.767 38.000 -0.479 0.000 1.240 370 I HN 0.764 nan 8.210 nan 0.000 0.423 371 A N 5.501 128.129 122.820 -0.320 0.000 2.260 371 A HA 0.653 4.971 4.320 -0.003 0.000 0.314 371 A C -1.480 176.071 177.584 -0.055 0.000 1.257 371 A CA -0.271 51.670 52.037 -0.160 0.000 0.871 371 A CB 0.513 19.374 19.000 -0.233 0.000 1.166 371 A HN 0.600 nan 8.150 nan 0.000 0.522 372 Y N 1.948 122.243 120.300 -0.009 0.000 2.346 372 Y HA 0.617 5.165 4.550 -0.003 0.000 0.332 372 Y C 0.007 176.009 175.900 0.171 0.000 0.985 372 Y CA -1.088 57.029 58.100 0.028 0.000 1.112 372 Y CB 1.461 39.933 38.460 0.020 0.000 1.170 372 Y HN 0.845 nan 8.280 nan 0.000 0.447 373 G N 5.925 114.797 108.800 0.120 0.000 2.574 373 G HA2 0.675 4.633 3.960 -0.003 0.000 0.299 373 G HA3 0.675 4.633 3.960 -0.003 0.000 0.299 373 G C -1.475 173.395 174.900 -0.049 0.000 1.298 373 G CA -1.005 44.102 45.100 0.011 0.000 0.952 373 G HN 0.862 nan 8.290 nan 0.000 0.477 374 I N -1.495 119.021 120.570 -0.089 0.000 3.002 374 I HA 0.901 5.069 4.170 -0.003 0.000 0.310 374 I C 0.910 177.049 176.117 0.037 0.000 1.087 374 I CA -0.412 60.864 61.300 -0.039 0.000 1.017 374 I CB 1.880 39.777 38.000 -0.172 0.000 1.226 374 I HN 1.337 nan 8.210 nan 0.000 0.443 375 G N 2.746 111.593 108.800 0.077 0.000 2.582 375 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.288 375 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.288 375 G C 0.330 175.334 174.900 0.174 0.000 1.247 375 G CA 0.854 46.033 45.100 0.132 0.000 0.972 375 G HN 0.839 nan 8.290 nan 0.000 0.557 376 D N 0.712 121.231 120.400 0.198 0.000 2.265 376 D HA -0.018 4.620 4.640 -0.003 0.000 0.208 376 D C 2.020 178.429 176.300 0.181 0.000 0.977 376 D CA 1.379 55.498 54.000 0.199 0.000 0.871 376 D CB -0.265 40.660 40.800 0.209 0.000 0.925 376 D HN 0.413 nan 8.370 nan 0.000 0.485 377 D N 0.079 120.568 120.400 0.148 0.000 2.144 377 D HA -0.079 4.559 4.640 -0.003 0.000 0.200 377 D C 1.984 178.447 176.300 0.272 0.000 0.978 377 D CA 1.098 55.184 54.000 0.144 0.000 0.833 377 D CB -0.092 40.775 40.800 0.112 0.000 0.961 377 D HN 0.168 nan 8.370 nan 0.000 0.470 378 A N 1.103 124.084 122.820 0.268 0.000 1.897 378 A HA -0.128 4.191 4.320 -0.003 0.000 0.215 378 A C 1.913 179.708 177.584 0.351 0.000 1.181 378 A CA 0.910 53.157 52.037 0.350 0.000 0.620 378 A CB -0.351 18.802 19.000 0.255 0.000 0.821 378 A HN 0.092 nan 8.150 nan 0.000 0.443 379 N N -0.682 118.169 118.700 0.252 0.000 2.348 379 N HA -0.157 4.582 4.740 -0.003 0.000 0.185 379 N C 1.276 176.881 175.510 0.159 0.000 1.019 379 N CA 1.169 54.336 53.050 0.193 0.000 0.880 379 N CB -0.619 37.967 38.487 0.165 0.000 0.965 379 N HN 0.550 nan 8.380 nan 0.000 0.437 380 F N 0.833 120.788 119.950 0.007 0.000 2.120 380 F HA -0.167 4.358 4.527 -0.003 0.000 0.300 380 F C 1.505 177.175 175.800 -0.217 0.000 1.095 380 F CA 1.442 59.338 58.000 -0.174 0.000 1.249 380 F CB -0.334 38.436 39.000 -0.383 0.000 0.995 380 F HN -0.088 nan 8.300 nan 0.000 0.480 381 F N -0.207 119.801 119.950 0.097 0.000 2.789 381 F HA 0.035 4.561 4.527 -0.003 0.000 0.300 381 F C 2.362 178.145 175.800 -0.029 0.000 1.132 381 F CA 0.563 58.564 58.000 0.002 0.000 1.404 381 F CB -0.886 38.161 39.000 0.079 0.000 1.114 381 F HN 0.021 nan 8.300 nan 0.000 0.584 382 Q N 1.093 120.986 119.800 0.154 0.000 2.096 382 Q HA -0.262 4.076 4.340 -0.003 0.000 0.208 382 Q C 2.158 178.186 176.000 0.046 0.000 0.993 382 Q CA 2.149 58.010 55.803 0.097 0.000 0.862 382 Q CB -0.200 28.586 28.738 0.080 0.000 0.915 382 Q HN 0.406 nan 8.270 nan 0.000 0.416 383 A N -0.395 122.422 122.820 -0.005 0.000 2.251 383 A HA 0.219 4.537 4.320 -0.003 0.000 0.209 383 A C 0.419 177.994 177.584 -0.014 0.000 1.187 383 A CA -0.161 51.866 52.037 -0.017 0.000 0.823 383 A CB 0.083 19.055 19.000 -0.046 0.000 0.846 383 A HN 0.284 nan 8.150 nan 0.000 0.486 384 L N 1.465 122.687 121.223 -0.002 0.000 2.334 384 L HA 0.310 4.649 4.340 -0.003 0.000 0.277 384 L C -0.024 176.886 176.870 0.066 0.000 1.075 384 L CA -1.021 53.831 54.840 0.019 0.000 0.804 384 L CB 0.923 42.995 42.059 0.021 0.000 1.174 384 L HN 0.381 nan 8.230 nan 0.000 0.438 385 D N 0.753 121.196 120.400 0.072 0.000 2.384 385 D HA -0.053 4.585 4.640 -0.003 0.000 0.244 385 D C 0.936 177.328 176.300 0.153 0.000 1.251 385 D CA -0.276 53.792 54.000 0.113 0.000 0.961 385 D CB 0.551 41.416 40.800 0.108 0.000 1.116 385 D HN 0.402 nan 8.370 nan 0.000 0.484 386 F N 0.568 120.541 119.950 0.039 0.000 2.043 386 F HA -0.268 4.257 4.527 -0.003 0.000 0.297 386 F C 2.133 177.971 175.800 0.063 0.000 1.118 386 F CA 1.983 60.006 58.000 0.040 0.000 1.202 386 F CB -0.056 38.966 39.000 0.036 0.000 0.965 386 F HN 0.157 nan 8.300 nan 0.000 0.482 387 K N 0.042 120.616 120.400 0.289 0.000 2.063 387 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 387 K C 1.740 178.410 176.600 0.116 0.000 1.048 387 K CA 1.722 58.131 56.287 0.203 0.000 0.928 387 K CB -0.872 31.747 32.500 0.199 0.000 0.713 387 K HN 0.354 nan 8.250 nan 0.000 0.442 388 D N 0.540 121.003 120.400 0.104 0.000 2.144 388 D HA -0.097 4.541 4.640 -0.003 0.000 0.200 388 D C 2.066 178.436 176.300 0.118 0.000 0.978 388 D CA 0.697 54.756 54.000 0.098 0.000 0.833 388 D CB -0.358 40.488 40.800 0.077 0.000 0.961 388 D HN 0.120 nan 8.370 nan 0.000 0.470 389 C N 1.022 120.374 119.300 0.087 0.000 2.453 389 C HA -0.008 4.450 4.460 -0.003 0.000 0.277 389 C C 2.915 177.892 174.990 -0.021 0.000 1.262 389 C CA 0.781 59.872 59.018 0.122 0.000 1.718 389 C CB -0.955 26.744 27.740 -0.068 0.000 2.031 389 C HN 0.363 nan 8.230 nan 0.000 0.480 390 A N 0.449 123.175 122.820 -0.156 0.000 1.902 390 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 390 A C 1.811 179.399 177.584 0.006 0.000 1.181 390 A CA 2.338 54.249 52.037 -0.211 0.000 0.623 390 A CB -0.791 18.105 19.000 -0.173 0.000 0.818 390 A HN 0.599 nan 8.150 nan 0.000 0.443 391 D N -0.188 120.314 120.400 0.171 0.000 2.123 391 D HA -0.148 4.491 4.640 -0.003 0.000 0.196 391 D C 1.683 178.103 176.300 0.200 0.000 0.992 391 D CA 1.491 55.644 54.000 0.255 0.000 0.833 391 D CB -0.217 40.686 40.800 0.171 0.000 0.954 391 D HN 0.511 nan 8.370 nan 0.000 0.455 392 I N -0.468 120.207 120.570 0.175 0.000 2.179 392 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 392 I C 2.349 178.543 176.117 0.129 0.000 1.088 392 I CA 0.593 62.009 61.300 0.194 0.000 1.357 392 I CB -0.175 38.041 38.000 0.359 0.000 1.051 392 I HN -0.004 nan 8.210 nan 0.000 0.409 393 V N 0.425 120.363 119.914 0.040 0.000 2.407 393 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 393 V C 2.228 178.277 176.094 -0.076 0.000 1.055 393 V CA 1.934 64.181 62.300 -0.089 0.000 1.049 393 V CB -0.733 30.920 31.823 -0.284 0.000 0.662 393 V HN 0.280 nan 8.190 nan 0.000 0.455 394 F N 0.502 120.453 119.950 0.001 0.000 2.134 394 F HA -0.170 4.355 4.527 -0.003 0.000 0.299 394 F C 2.524 178.303 175.800 -0.035 0.000 1.097 394 F CA 1.564 59.554 58.000 -0.016 0.000 1.264 394 F CB -0.358 38.629 39.000 -0.021 0.000 1.001 394 F HN 0.203 nan 8.300 nan 0.000 0.479 395 N N 0.474 119.276 118.700 0.169 0.000 2.084 395 N HA -0.171 4.567 4.740 -0.003 0.000 0.190 395 N C 1.355 176.859 175.510 -0.010 0.000 1.030 395 N CA 1.641 54.727 53.050 0.061 0.000 0.849 395 N CB -0.666 37.853 38.487 0.054 0.000 1.012 395 N HN 0.231 nan 8.380 nan 0.000 0.423 396 D N 0.816 121.211 120.400 -0.009 0.000 2.117 396 D HA -0.073 4.566 4.640 -0.003 0.000 0.197 396 D C 2.191 178.433 176.300 -0.098 0.000 0.987 396 D CA 0.497 54.450 54.000 -0.079 0.000 0.829 396 D CB -0.402 40.374 40.800 -0.039 0.000 0.961 396 D HN 0.229 nan 8.370 nan 0.000 0.460 397 L N 0.428 121.657 121.223 0.012 0.000 2.083 397 L HA -0.151 4.188 4.340 -0.003 0.000 0.209 397 L C 2.537 179.439 176.870 0.054 0.000 1.083 397 L CA 0.835 55.752 54.840 0.129 0.000 0.752 397 L CB -0.398 41.792 42.059 0.218 0.000 0.899 397 L HN 0.002 nan 8.230 nan 0.000 0.433 398 S N 0.064 115.749 115.700 -0.024 0.000 2.370 398 S HA -0.151 4.317 4.470 -0.003 0.000 0.226 398 S C 1.949 176.444 174.600 -0.174 0.000 1.033 398 S CA 1.275 59.424 58.200 -0.085 0.000 1.011 398 S CB -0.109 63.045 63.200 -0.078 0.000 0.852 398 S HN 0.309 nan 8.310 nan 0.000 0.457 399 L N 0.471 121.520 121.223 -0.291 0.000 2.095 399 L HA 0.058 4.396 4.340 -0.003 0.000 0.204 399 L C 2.343 178.777 176.870 -0.727 0.000 1.080 399 L CA 0.937 55.450 54.840 -0.546 0.000 0.759 399 L CB -0.443 41.128 42.059 -0.814 0.000 0.914 399 L HN 0.326 nan 8.230 nan 0.000 0.439 400 I N -0.817 119.376 120.570 -0.629 0.000 2.226 400 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 400 I C 2.059 177.715 176.117 -0.769 0.000 1.100 400 I CA 1.237 62.184 61.300 -0.588 0.000 1.374 400 I CB -0.288 37.525 38.000 -0.312 0.000 1.057 400 I HN 0.344 nan 8.210 nan 0.000 0.413 401 H N 0.295 119.179 119.070 -0.310 0.000 2.586 401 H HA 0.163 4.717 4.556 -0.003 0.000 0.273 401 H C 0.223 175.411 175.328 -0.234 0.000 0.997 401 H CA 0.011 55.924 56.048 -0.226 0.000 1.177 401 H CB 0.359 30.226 29.762 0.175 0.000 1.471 401 H HN 0.345 nan 8.280 nan 0.000 0.538 402 Q N 0.895 120.568 119.800 -0.211 0.000 2.443 402 Q HA -0.174 4.165 4.340 -0.003 0.000 0.337 402 Q C -1.135 174.822 176.000 -0.071 0.000 1.401 402 Q CA 0.208 55.916 55.803 -0.158 0.000 0.943 402 Q CB -1.108 27.520 28.738 -0.183 0.000 1.177 402 Q HN 0.418 nan 8.270 nan 0.000 0.394 403 L N 0.081 121.262 121.223 -0.069 0.000 2.388 403 L HA 0.624 4.962 4.340 -0.003 0.000 0.264 403 L C -2.243 174.559 176.870 -0.114 0.000 0.998 403 L CA -2.440 52.356 54.840 -0.073 0.000 0.817 403 L CB 1.947 43.948 42.059 -0.097 0.000 1.338 403 L HN -0.020 nan 8.230 nan 0.000 0.414 404 P HA 0.022 nan 4.420 nan 0.000 0.264 404 P C 0.134 177.322 177.300 -0.186 0.000 1.193 404 P CA -0.063 62.954 63.100 -0.137 0.000 0.763 404 P CB 0.737 32.356 31.700 -0.134 0.000 0.810 405 K N 3.982 124.288 120.400 -0.158 0.000 2.074 405 K HA -0.235 4.083 4.320 -0.003 0.000 0.209 405 K C 1.386 177.819 176.600 -0.278 0.000 1.048 405 K CA 1.722 57.905 56.287 -0.173 0.000 0.926 405 K CB -0.065 32.359 32.500 -0.125 0.000 0.713 405 K HN 0.270 nan 8.250 nan 0.000 0.444 406 K N 0.305 120.550 120.400 -0.259 0.000 2.103 406 K HA -0.166 4.153 4.320 -0.003 0.000 0.207 406 K C 1.722 178.087 176.600 -0.391 0.000 1.048 406 K CA 1.769 57.880 56.287 -0.293 0.000 0.930 406 K CB -0.102 32.270 32.500 -0.213 0.000 0.716 406 K HN 0.248 nan 8.250 nan 0.000 0.444 407 D N 0.882 121.013 120.400 -0.447 0.000 2.097 407 D HA -0.112 4.526 4.640 -0.003 0.000 0.195 407 D C 1.844 177.495 176.300 -1.082 0.000 0.989 407 D CA 1.018 54.546 54.000 -0.786 0.000 0.827 407 D CB -0.179 40.225 40.800 -0.660 0.000 0.966 407 D HN 0.171 nan 8.370 nan 0.000 0.456 408 I N 0.615 120.807 120.570 -0.630 0.000 2.286 408 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 408 I C 2.124 178.146 176.117 -0.157 0.000 1.115 408 I CA 1.001 62.104 61.300 -0.329 0.000 1.392 408 I CB -0.316 37.593 38.000 -0.153 0.000 1.065 408 I HN -0.015 nan 8.210 nan 0.000 0.418 409 Q N -0.274 119.259 119.800 -0.446 0.000 2.437 409 Q HA -0.139 4.199 4.340 -0.003 0.000 0.210 409 Q C 2.272 178.139 176.000 -0.221 0.000 0.972 409 Q CA 1.270 56.728 55.803 -0.575 0.000 0.903 409 Q CB 0.010 28.300 28.738 -0.746 0.000 0.967 409 Q HN 0.397 nan 8.270 nan 0.000 0.486 410 S N -0.716 114.832 115.700 -0.253 0.000 2.427 410 S HA 0.003 4.471 4.470 -0.003 0.000 0.224 410 S C 1.367 176.025 174.600 0.095 0.000 1.047 410 S CA 0.097 58.220 58.200 -0.129 0.000 0.953 410 S CB 0.074 63.127 63.200 -0.246 0.000 0.824 410 S HN 0.265 nan 8.310 nan 0.000 0.502 411 F N 2.171 122.168 119.950 0.079 0.000 2.234 411 F HA 0.214 4.739 4.527 -0.003 0.000 0.299 411 F C 1.368 177.301 175.800 0.222 0.000 1.087 411 F CA -0.756 57.330 58.000 0.144 0.000 1.340 411 F CB -1.072 38.041 39.000 0.188 0.000 1.031 411 F HN 0.247 nan 8.300 nan 0.000 0.500 412 c N -1.934 116.940 118.600 0.455 0.000 3.044 412 c HA 0.722 5.290 4.570 -0.003 0.000 0.315 412 c C -0.808 173.575 174.090 0.488 0.000 1.320 412 c CA -1.226 55.355 56.329 0.420 0.000 1.582 412 c CB 1.373 44.146 42.510 0.439 0.000 2.039 412 c HN 0.363 nan 8.230 nan 0.000 0.466 413 Y N -1.700 118.770 120.300 0.283 0.000 2.544 413 Y HA 0.680 5.229 4.550 -0.003 0.000 0.342 413 Y C -3.318 172.706 175.900 0.207 0.000 1.062 413 Y CA -2.929 55.354 58.100 0.305 0.000 1.023 413 Y CB 0.556 39.144 38.460 0.215 0.000 1.308 413 Y HN 0.411 nan 8.280 nan 0.000 0.457 414 P HA 0.132 nan 4.420 nan 0.000 0.269 414 P C 0.346 177.825 177.300 0.297 0.000 1.263 414 P CA 0.269 63.405 63.100 0.060 0.000 0.813 414 P CB 1.200 32.901 31.700 0.001 0.000 0.868 415 S N 2.396 118.092 115.700 -0.007 0.000 2.441 415 S HA 0.167 4.636 4.470 -0.003 0.000 0.224 415 S C 0.580 175.309 174.600 0.214 0.000 1.043 415 S CA 0.320 58.613 58.200 0.156 0.000 0.948 415 S CB -0.065 63.057 63.200 -0.130 0.000 0.810 415 S HN 0.214 nan 8.310 nan 0.000 0.504 416 V N 1.107 121.111 119.914 0.149 0.000 3.048 416 V HA 0.549 4.668 4.120 -0.003 0.000 0.303 416 V C -1.310 174.912 176.094 0.213 0.000 1.214 416 V CA -0.851 61.482 62.300 0.055 0.000 0.984 416 V CB 1.962 33.523 31.823 -0.437 0.000 1.054 416 V HN 0.379 nan 8.190 nan 0.000 0.430 417 I N 2.766 123.462 120.570 0.210 0.000 2.512 417 I HA 0.490 4.658 4.170 -0.003 0.000 0.287 417 I C -1.119 175.017 176.117 0.031 0.000 1.069 417 I CA -0.529 60.818 61.300 0.078 0.000 1.056 417 I CB 2.214 40.169 38.000 -0.075 0.000 1.229 417 I HN 0.643 nan 8.210 nan 0.000 0.429 418 Q N 6.539 126.339 119.800 0.000 0.000 2.381 418 Q HA 0.366 4.704 4.340 -0.003 0.000 0.263 418 Q C -1.368 174.484 176.000 -0.247 0.000 1.030 418 Q CA -0.446 55.231 55.803 -0.211 0.000 0.772 418 Q CB 1.226 29.802 28.738 -0.270 0.000 1.232 418 Q HN 0.393 nan 8.270 nan 0.000 0.476 419 K N 3.765 124.028 120.400 -0.228 0.000 2.300 419 K HA 0.147 4.466 4.320 -0.003 0.000 0.264 419 K C -0.151 176.376 176.600 -0.121 0.000 1.083 419 K CA -0.235 56.001 56.287 -0.085 0.000 0.958 419 K CB 0.513 33.007 32.500 -0.010 0.000 1.318 419 K HN 0.703 nan 8.250 nan 0.000 0.448 420 W N 1.019 122.363 121.300 0.073 0.000 2.364 420 W HA -0.177 4.482 4.660 -0.002 0.000 0.281 420 W C 1.872 178.414 176.519 0.038 0.000 1.219 420 W CA 0.823 58.203 57.345 0.059 0.000 1.220 420 W CB 0.084 29.585 29.460 0.068 0.000 1.127 420 W HN 0.469 nan 8.180 nan 0.000 0.556 421 S N 0.237 116.074 115.700 0.229 0.000 2.469 421 S HA -0.069 4.399 4.470 -0.003 0.000 0.238 421 S C 1.475 176.117 174.600 0.069 0.000 0.998 421 S CA 0.745 59.026 58.200 0.134 0.000 0.957 421 S CB -0.278 62.992 63.200 0.117 0.000 0.764 421 S HN 0.223 nan 8.310 nan 0.000 0.514 422 L N 0.901 122.150 121.223 0.044 0.000 2.667 422 L HA 0.221 4.559 4.340 -0.003 0.000 0.232 422 L C 0.621 177.471 176.870 -0.034 0.000 1.138 422 L CA -0.055 54.782 54.840 -0.004 0.000 0.921 422 L CB -0.074 41.975 42.059 -0.016 0.000 1.180 422 L HN 0.203 nan 8.230 nan 0.000 0.487 423 D N 2.281 122.682 120.400 0.002 0.000 2.401 423 D HA -0.036 4.602 4.640 -0.003 0.000 0.254 423 D C 1.018 177.296 176.300 -0.037 0.000 1.192 423 D CA -0.056 53.943 54.000 -0.002 0.000 0.885 423 D CB 1.305 42.212 40.800 0.178 0.000 1.147 423 D HN 0.315 nan 8.370 nan 0.000 0.478 424 K N 2.969 123.266 120.400 -0.172 0.000 2.286 424 K HA -0.214 4.104 4.320 -0.003 0.000 0.203 424 K C 0.973 177.352 176.600 -0.368 0.000 1.045 424 K CA 1.405 57.495 56.287 -0.329 0.000 0.935 424 K CB -0.149 32.029 32.500 -0.537 0.000 0.737 424 K HN 0.526 nan 8.250 nan 0.000 0.460 425 Y N 0.081 120.413 120.300 0.053 0.000 2.500 425 Y HA 0.271 4.819 4.550 -0.003 0.000 0.284 425 Y C 2.691 178.619 175.900 0.047 0.000 1.118 425 Y CA 0.051 58.183 58.100 0.054 0.000 1.241 425 Y CB 0.188 38.691 38.460 0.072 0.000 1.171 425 Y HN 0.122 nan 8.280 nan 0.000 0.540 426 A N 0.276 123.227 122.820 0.219 0.000 1.897 426 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 426 A C 1.515 179.080 177.584 -0.032 0.000 1.181 426 A CA 1.543 53.655 52.037 0.125 0.000 0.620 426 A CB -0.627 18.503 19.000 0.217 0.000 0.821 426 A HN 0.541 nan 8.150 nan 0.000 0.443 427 M N -2.908 116.682 119.600 -0.017 0.000 2.856 427 M HA -0.203 4.275 4.480 -0.003 0.000 0.189 427 M C 0.410 176.601 176.300 -0.183 0.000 0.612 427 M CA 0.729 55.973 55.300 -0.094 0.000 0.673 427 M CB -2.192 30.336 32.600 -0.121 0.000 2.440 427 M HN 0.909 nan 8.290 nan 0.000 0.437 428 G N -1.755 106.960 108.800 -0.141 0.000 2.387 428 G HA2 0.533 4.492 3.960 -0.003 0.000 0.294 428 G HA3 0.533 4.492 3.960 -0.003 0.000 0.294 428 G C -0.001 174.950 174.900 0.086 0.000 1.509 428 G CA -0.302 44.710 45.100 -0.148 0.000 0.806 428 G HN 0.269 nan 8.290 nan 0.000 0.546 429 G N -0.866 108.061 108.800 0.212 0.000 2.670 429 G HA2 0.435 4.393 3.960 -0.003 0.000 0.219 429 G HA3 0.435 4.393 3.960 -0.003 0.000 0.219 429 G C 0.336 175.328 174.900 0.155 0.000 1.342 429 G CA 0.330 45.558 45.100 0.214 0.000 0.902 429 G HN 0.701 nan 8.290 nan 0.000 0.553 430 I N 0.888 121.547 120.570 0.148 0.000 2.498 430 I HA 0.243 4.411 4.170 -0.003 0.000 0.290 430 I C -0.488 175.550 176.117 -0.132 0.000 1.032 430 I CA -0.646 60.663 61.300 0.016 0.000 1.073 430 I CB 2.428 40.382 38.000 -0.077 0.000 1.251 430 I HN -0.024 nan 8.210 nan 0.000 0.426 431 T N 4.069 118.383 114.554 -0.401 0.000 2.866 431 T HA 0.081 4.429 4.350 -0.003 0.000 0.293 431 T C 0.044 174.463 174.700 -0.469 0.000 1.005 431 T CA 0.457 62.019 62.100 -0.896 0.000 1.162 431 T CB -0.143 68.200 68.868 -0.875 0.000 0.968 431 T HN 0.582 nan 8.240 nan 0.000 0.530 432 T N 4.640 119.027 114.554 -0.279 0.000 3.089 432 T HA 0.309 4.658 4.350 -0.003 0.000 0.340 432 T C -0.048 174.848 174.700 0.328 0.000 1.008 432 T CA -0.540 61.603 62.100 0.071 0.000 1.096 432 T CB 0.115 69.070 68.868 0.146 0.000 1.024 432 T HN 0.476 nan 8.240 nan 0.000 0.477 433 F N 3.249 123.212 119.950 0.021 0.000 2.578 433 F HA 0.185 4.710 4.527 -0.003 0.000 0.376 433 F C 1.821 177.726 175.800 0.176 0.000 1.085 433 F CA -0.647 57.359 58.000 0.011 0.000 1.260 433 F CB 0.772 39.560 39.000 -0.353 0.000 1.095 433 F HN 0.429 nan 8.300 nan 0.000 0.573 434 T N 1.853 116.600 114.554 0.322 0.000 2.847 434 T HA 0.301 4.649 4.350 -0.003 0.000 0.279 434 T C -2.651 172.220 174.700 0.285 0.000 0.984 434 T CA -2.397 59.861 62.100 0.264 0.000 0.988 434 T CB 1.140 70.099 68.868 0.151 0.000 1.040 434 T HN 0.174 nan 8.240 nan 0.000 0.528 435 P HA 0.026 nan 4.420 nan 0.000 0.263 435 P C -0.304 177.183 177.300 0.313 0.000 1.175 435 P CA 0.553 63.807 63.100 0.256 0.000 0.761 435 P CB -0.254 31.596 31.700 0.249 0.000 0.794 436 Y N -0.473 119.896 120.300 0.115 0.000 4.779 436 Y HA -0.331 4.218 4.550 -0.002 0.000 0.284 436 Y C 1.882 177.744 175.900 -0.063 0.000 0.973 436 Y CA 1.368 59.471 58.100 0.006 0.000 1.792 436 Y CB -2.130 36.261 38.460 -0.115 0.000 1.120 436 Y HN 0.457 nan 8.280 nan 0.000 0.450 437 Q N -0.526 119.322 119.800 0.080 0.000 2.167 437 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 437 Q C 1.619 177.518 176.000 -0.168 0.000 0.970 437 Q CA 1.687 57.376 55.803 -0.190 0.000 0.855 437 Q CB -0.280 28.261 28.738 -0.328 0.000 0.911 437 Q HN 0.608 nan 8.270 nan 0.000 0.438 438 F N 1.875 121.959 119.950 0.225 0.000 2.075 438 F HA -0.232 4.293 4.527 -0.002 0.000 0.297 438 F C 2.730 178.644 175.800 0.190 0.000 1.113 438 F CA 1.744 59.976 58.000 0.387 0.000 1.218 438 F CB -0.187 39.031 39.000 0.364 0.000 0.984 438 F HN 0.149 nan 8.300 nan 0.000 0.472 439 Q N -1.142 118.839 119.800 0.303 0.000 2.230 439 Q HA -0.211 4.128 4.340 -0.003 0.000 0.202 439 Q C 1.613 177.686 176.000 0.122 0.000 0.963 439 Q CA 1.783 57.695 55.803 0.183 0.000 0.866 439 Q CB -0.652 28.165 28.738 0.131 0.000 0.931 439 Q HN 0.470 nan 8.270 nan 0.000 0.452 440 H N -0.419 118.570 119.070 -0.135 0.000 2.486 440 H HA 0.175 4.729 4.556 -0.003 0.000 0.287 440 H C 0.681 175.807 175.328 -0.337 0.000 1.010 440 H CA 0.839 56.674 56.048 -0.354 0.000 1.324 440 H CB 0.208 29.555 29.762 -0.692 0.000 1.446 440 H HN 0.282 nan 8.280 nan 0.000 0.537 441 F N -1.489 118.377 119.950 -0.140 0.000 2.727 441 F HA 0.139 4.665 4.527 -0.003 0.000 0.302 441 F C 2.339 178.084 175.800 -0.091 0.000 1.107 441 F CA -0.066 57.787 58.000 -0.245 0.000 1.277 441 F CB 0.428 39.195 39.000 -0.389 0.000 1.079 441 F HN -0.013 nan 8.300 nan 0.000 0.594 442 S N 0.679 116.508 115.700 0.215 0.000 2.359 442 S HA -0.225 4.243 4.470 -0.003 0.000 0.222 442 S C 1.485 176.194 174.600 0.182 0.000 1.038 442 S CA 1.961 60.330 58.200 0.283 0.000 1.051 442 S CB -0.326 63.082 63.200 0.346 0.000 0.944 442 S HN 0.332 nan 8.310 nan 0.000 0.433 443 D N 0.980 121.457 120.400 0.129 0.000 2.097 443 D HA -0.029 4.610 4.640 -0.003 0.000 0.195 443 D C -0.634 175.694 176.300 0.048 0.000 0.989 443 D CA 1.130 55.180 54.000 0.085 0.000 0.827 443 D CB -1.814 39.026 40.800 0.066 0.000 0.966 443 D HN 0.320 nan 8.370 nan 0.000 0.456 444 P HA -0.060 nan 4.420 nan 0.000 0.218 444 P C 1.661 178.922 177.300 -0.065 0.000 1.148 444 P CA 0.766 63.850 63.100 -0.027 0.000 0.822 444 P CB 0.024 31.707 31.700 -0.028 0.000 0.784 445 L N -1.205 120.020 121.223 0.004 0.000 2.072 445 L HA -0.092 4.246 4.340 -0.003 0.000 0.205 445 L C 2.409 179.283 176.870 0.006 0.000 1.079 445 L CA 2.040 56.901 54.840 0.036 0.000 0.752 445 L CB -1.504 40.684 42.059 0.215 0.000 0.906 445 L HN 0.114 nan 8.230 nan 0.000 0.436 446 T N -2.350 112.231 114.554 0.045 0.000 3.043 446 T HA 0.187 4.536 4.350 -0.003 0.000 0.263 446 T C 1.002 175.749 174.700 0.078 0.000 1.094 446 T CA 0.273 62.410 62.100 0.061 0.000 1.127 446 T CB -0.254 68.662 68.868 0.080 0.000 0.905 446 T HN 0.191 nan 8.240 nan 0.000 0.490 447 A N 2.448 125.288 122.820 0.034 0.000 2.531 447 A HA 0.509 4.827 4.320 -0.003 0.000 0.236 447 A C 0.856 178.474 177.584 0.058 0.000 1.062 447 A CA -0.207 51.846 52.037 0.027 0.000 0.760 447 A CB -0.053 18.942 19.000 -0.007 0.000 0.995 447 A HN 0.721 nan 8.150 nan 0.000 0.501 448 S N 1.467 117.160 115.700 -0.012 0.000 2.652 448 S HA 0.555 5.024 4.470 -0.003 0.000 0.270 448 S C -0.283 174.264 174.600 -0.088 0.000 1.243 448 S CA -0.556 57.556 58.200 -0.146 0.000 0.999 448 S CB 1.244 64.001 63.200 -0.737 0.000 0.973 448 S HN 0.802 nan 8.310 nan 0.000 0.544 449 Q N 0.548 120.312 119.800 -0.060 0.000 2.414 449 Q HA 0.492 4.831 4.340 -0.003 0.000 0.256 449 Q C 0.543 176.527 176.000 -0.026 0.000 0.974 449 Q CA 0.166 55.962 55.803 -0.012 0.000 0.723 449 Q CB 0.376 29.146 28.738 0.054 0.000 1.281 449 Q HN 1.316 nan 8.270 nan 0.000 0.470 450 G N 3.307 112.086 108.800 -0.034 0.000 2.565 450 G HA2 -0.379 3.580 3.960 -0.003 0.000 0.295 450 G HA3 -0.379 3.580 3.960 -0.003 0.000 0.295 450 G C 0.280 175.203 174.900 0.038 0.000 1.165 450 G CA 0.305 45.414 45.100 0.014 0.000 0.977 450 G HN 0.663 nan 8.290 nan 0.000 0.546 451 R N 0.152 120.714 120.500 0.105 0.000 2.388 451 R HA 0.397 4.735 4.340 -0.003 0.000 0.247 451 R C 0.452 176.938 176.300 0.310 0.000 0.931 451 R CA 0.003 56.271 56.100 0.281 0.000 1.082 451 R CB 0.123 30.467 30.300 0.072 0.000 1.135 451 R HN 0.426 nan 8.270 nan 0.000 0.525 452 I N 1.325 121.946 120.570 0.085 0.000 2.312 452 I HA 0.235 4.403 4.170 -0.003 0.000 0.290 452 I C -0.655 175.345 176.117 -0.195 0.000 1.008 452 I CA -0.752 60.554 61.300 0.009 0.000 1.226 452 I CB 0.663 38.670 38.000 0.012 0.000 1.371 452 I HN -0.086 nan 8.210 nan 0.000 0.468 453 Y N 5.585 125.758 120.300 -0.212 0.000 2.567 453 Y HA 0.619 5.167 4.550 -0.003 0.000 0.333 453 Y C -0.446 175.202 175.900 -0.420 0.000 1.106 453 Y CA -0.878 57.138 58.100 -0.140 0.000 1.157 453 Y CB 1.491 39.919 38.460 -0.054 0.000 1.277 453 Y HN 0.266 nan 8.280 nan 0.000 0.490 454 F N 0.486 120.534 119.950 0.164 0.000 2.556 454 F HA 0.806 5.331 4.527 -0.003 0.000 0.314 454 F C -0.060 175.748 175.800 0.013 0.000 1.106 454 F CA -0.845 57.212 58.000 0.095 0.000 0.911 454 F CB 1.875 40.924 39.000 0.082 0.000 1.190 454 F HN 0.531 nan 8.300 nan 0.000 0.448 455 A N 1.309 124.205 122.820 0.127 0.000 2.569 455 A HA 1.004 5.323 4.320 -0.003 0.000 0.290 455 A C -0.366 177.173 177.584 -0.075 0.000 1.136 455 A CA -0.371 51.661 52.037 -0.008 0.000 0.710 455 A CB 1.733 20.733 19.000 -0.001 0.000 1.303 455 A HN 1.704 nan 8.150 nan 0.000 0.413 456 G N -0.846 107.886 108.800 -0.114 0.000 2.334 456 G HA2 0.266 4.224 3.960 -0.003 0.000 0.566 456 G HA3 0.266 4.224 3.960 -0.003 0.000 0.566 456 G C 0.304 175.140 174.900 -0.107 0.000 1.413 456 G CA 0.363 45.422 45.100 -0.069 0.000 0.993 456 G HN 1.154 nan 8.290 nan 0.000 0.642 457 E N -0.709 119.509 120.200 0.030 0.000 2.086 457 E HA -0.299 4.049 4.350 -0.003 0.000 0.200 457 E C 2.086 178.740 176.600 0.091 0.000 1.012 457 E CA 2.620 59.063 56.400 0.072 0.000 0.812 457 E CB -0.311 29.448 29.700 0.098 0.000 0.743 457 E HN 0.858 nan 8.360 nan 0.000 0.453 458 Y N 0.241 120.575 120.300 0.057 0.000 2.483 458 Y HA -0.047 4.502 4.550 -0.002 0.000 0.291 458 Y C 2.161 178.154 175.900 0.154 0.000 1.143 458 Y CA 1.351 59.455 58.100 0.006 0.000 1.289 458 Y CB -0.813 37.683 38.460 0.059 0.000 0.983 458 Y HN 0.059 nan 8.280 nan 0.000 0.556 459 T N -2.105 112.209 114.554 -0.399 0.000 3.060 459 T HA 0.528 4.877 4.350 -0.003 0.000 0.249 459 T C 0.901 175.579 174.700 -0.037 0.000 1.079 459 T CA 0.028 61.993 62.100 -0.225 0.000 1.013 459 T CB -0.493 68.166 68.868 -0.348 0.000 0.975 459 T HN 0.471 nan 8.240 nan 0.000 0.518 460 A N 1.288 124.103 122.820 -0.007 0.000 2.332 460 A HA 0.406 4.724 4.320 -0.003 0.000 0.258 460 A C 1.374 178.953 177.584 -0.009 0.000 1.087 460 A CA -0.481 51.553 52.037 -0.004 0.000 0.802 460 A CB 0.344 19.347 19.000 0.006 0.000 1.042 460 A HN 0.429 nan 8.150 nan 0.000 0.489 461 Q N -0.332 119.450 119.800 -0.031 0.000 2.224 461 Q HA 0.023 4.361 4.340 -0.003 0.000 0.203 461 Q C 0.592 176.502 176.000 -0.149 0.000 0.970 461 Q CA 1.290 57.071 55.803 -0.037 0.000 0.865 461 Q CB -0.056 28.678 28.738 -0.008 0.000 0.922 461 Q HN 0.790 nan 8.270 nan 0.000 0.445 462 A N 0.464 123.184 122.820 -0.167 0.000 2.386 462 A HA 0.523 4.841 4.320 -0.003 0.000 0.311 462 A C -1.279 176.223 177.584 -0.136 0.000 1.068 462 A CA -0.796 51.118 52.037 -0.204 0.000 0.743 462 A CB 0.823 19.794 19.000 -0.048 0.000 1.258 462 A HN 0.137 nan 8.150 nan 0.000 0.429 463 H N 0.226 119.315 119.070 0.032 0.000 2.463 463 H HA 0.552 5.106 4.556 -0.002 0.000 0.332 463 H C 1.098 176.459 175.328 0.055 0.000 1.127 463 H CA 0.196 56.240 56.048 -0.006 0.000 1.238 463 H CB 1.578 31.265 29.762 -0.125 0.000 1.478 463 H HN 1.522 nan 8.280 nan 0.000 0.499 464 G N 1.547 110.369 108.800 0.036 0.000 2.132 464 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.234 464 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.234 464 G C -0.730 173.763 174.900 -0.680 0.000 0.989 464 G CA -0.296 44.628 45.100 -0.293 0.000 0.676 464 G HN 0.566 nan 8.290 nan 0.000 0.522 465 W N -0.946 120.414 121.300 0.099 0.000 2.900 465 W HA 0.671 5.330 4.660 -0.002 0.000 0.336 465 W C 1.236 177.767 176.519 0.020 0.000 1.064 465 W CA -1.171 56.232 57.345 0.097 0.000 1.237 465 W CB 0.730 30.276 29.460 0.142 0.000 1.391 465 W HN -0.057 nan 8.180 nan 0.000 0.468 466 I N 1.035 121.752 120.570 0.245 0.000 2.194 466 I HA -0.335 3.834 4.170 -0.003 0.000 0.246 466 I C 1.998 178.176 176.117 0.103 0.000 1.093 466 I CA 1.884 63.264 61.300 0.132 0.000 1.355 466 I CB -0.205 37.872 38.000 0.128 0.000 1.046 466 I HN 0.576 nan 8.210 nan 0.000 0.413 467 D N 0.179 120.640 120.400 0.101 0.000 2.092 467 D HA -0.232 4.406 4.640 -0.003 0.000 0.193 467 D C 2.311 178.586 176.300 -0.043 0.000 0.994 467 D CA 1.811 55.791 54.000 -0.033 0.000 0.828 467 D CB 0.027 40.600 40.800 -0.378 0.000 0.963 467 D HN 0.094 nan 8.370 nan 0.000 0.450 468 S N -1.689 113.975 115.700 -0.060 0.000 2.383 468 S HA -0.117 4.351 4.470 -0.003 0.000 0.227 468 S C 1.937 176.525 174.600 -0.020 0.000 1.026 468 S CA 1.656 59.837 58.200 -0.031 0.000 0.981 468 S CB -0.484 62.713 63.200 -0.005 0.000 0.818 468 S HN 0.324 nan 8.310 nan 0.000 0.472 469 T N 2.312 116.874 114.554 0.013 0.000 2.746 469 T HA 0.029 4.377 4.350 -0.003 0.000 0.267 469 T C 1.678 176.357 174.700 -0.035 0.000 1.039 469 T CA 1.389 63.487 62.100 -0.004 0.000 1.142 469 T CB -0.317 68.561 68.868 0.017 0.000 0.866 469 T HN 0.376 nan 8.240 nan 0.000 0.444 470 I N 0.706 121.262 120.570 -0.025 0.000 2.226 470 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 470 I C 2.677 178.748 176.117 -0.076 0.000 1.100 470 I CA 1.284 62.561 61.300 -0.038 0.000 1.374 470 I CB -0.296 37.706 38.000 0.005 0.000 1.057 470 I HN 0.178 nan 8.210 nan 0.000 0.413 471 K N 0.811 121.144 120.400 -0.112 0.000 2.103 471 K HA -0.205 4.113 4.320 -0.003 0.000 0.207 471 K C 2.328 178.695 176.600 -0.389 0.000 1.048 471 K CA 1.858 57.970 56.287 -0.292 0.000 0.930 471 K CB -0.040 32.300 32.500 -0.266 0.000 0.716 471 K HN 0.404 nan 8.250 nan 0.000 0.444 472 S N -0.627 114.942 115.700 -0.219 0.000 2.399 472 S HA -0.084 4.384 4.470 -0.003 0.000 0.231 472 S C 2.109 176.628 174.600 -0.134 0.000 1.022 472 S CA 1.142 59.237 58.200 -0.176 0.000 0.983 472 S CB -0.509 62.624 63.200 -0.112 0.000 0.803 472 S HN 0.412 nan 8.310 nan 0.000 0.480 473 G N 1.716 110.453 108.800 -0.105 0.000 2.403 473 G HA2 0.069 4.027 3.960 -0.003 0.000 0.216 473 G HA3 0.069 4.027 3.960 -0.003 0.000 0.216 473 G C 1.469 176.340 174.900 -0.048 0.000 1.154 473 G CA 0.689 45.753 45.100 -0.060 0.000 0.784 473 G HN 0.508 nan 8.290 nan 0.000 0.538 474 L N -0.170 121.012 121.223 -0.068 0.000 2.093 474 L HA 0.020 4.358 4.340 -0.003 0.000 0.208 474 L C 2.884 179.807 176.870 0.087 0.000 1.085 474 L CA 0.975 55.839 54.840 0.040 0.000 0.755 474 L CB -0.362 41.764 42.059 0.112 0.000 0.904 474 L HN 0.187 nan 8.230 nan 0.000 0.435 475 R N 0.637 121.045 120.500 -0.153 0.000 2.073 475 R HA -0.174 4.164 4.340 -0.003 0.000 0.234 475 R C 2.362 178.711 176.300 0.082 0.000 1.134 475 R CA 1.546 57.652 56.100 0.011 0.000 0.952 475 R CB -0.237 29.944 30.300 -0.199 0.000 0.850 475 R HN 0.310 nan 8.270 nan 0.000 0.433 476 A N 0.762 123.591 122.820 0.016 0.000 1.902 476 A HA -0.093 4.226 4.320 -0.003 0.000 0.217 476 A C 2.365 179.872 177.584 -0.129 0.000 1.181 476 A CA 1.680 53.720 52.037 0.004 0.000 0.623 476 A CB -0.762 18.252 19.000 0.023 0.000 0.818 476 A HN 0.561 nan 8.150 nan 0.000 0.443 477 A N -0.331 122.440 122.820 -0.081 0.000 1.902 477 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 477 A C 2.278 179.791 177.584 -0.117 0.000 1.181 477 A CA 1.760 53.727 52.037 -0.117 0.000 0.623 477 A CB -0.526 18.460 19.000 -0.024 0.000 0.818 477 A HN 0.550 nan 8.150 nan 0.000 0.443 478 R N -0.434 120.068 120.500 0.004 0.000 2.081 478 R HA -0.168 4.170 4.340 -0.003 0.000 0.235 478 R C 1.361 177.625 176.300 -0.060 0.000 1.131 478 R CA 1.841 57.951 56.100 0.017 0.000 0.960 478 R CB -0.375 30.007 30.300 0.136 0.000 0.856 478 R HN 0.449 nan 8.270 nan 0.000 0.436 479 D N -0.095 120.266 120.400 -0.066 0.000 2.144 479 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 479 D C 1.922 178.014 176.300 -0.347 0.000 0.984 479 D CA 1.065 55.010 54.000 -0.092 0.000 0.834 479 D CB -0.095 40.744 40.800 0.065 0.000 0.955 479 D HN 0.100 nan 8.370 nan 0.000 0.465 480 V N 1.160 120.693 119.914 -0.636 0.000 2.358 480 V HA -0.208 3.911 4.120 -0.003 0.000 0.246 480 V C 2.191 177.904 176.094 -0.636 0.000 1.047 480 V CA 1.452 63.188 62.300 -0.939 0.000 1.035 480 V CB -0.511 30.733 31.823 -0.964 0.000 0.658 480 V HN 0.133 nan 8.190 nan 0.000 0.452 481 N N 0.331 118.798 118.700 -0.388 0.000 2.120 481 N HA -0.138 4.601 4.740 -0.003 0.000 0.188 481 N C 1.670 177.121 175.510 -0.098 0.000 1.024 481 N CA 1.609 54.546 53.050 -0.189 0.000 0.852 481 N CB -0.274 38.180 38.487 -0.055 0.000 1.003 481 N HN 0.433 nan 8.380 nan 0.000 0.424 482 L N -0.380 120.781 121.223 -0.104 0.000 2.056 482 L HA -0.049 4.289 4.340 -0.003 0.000 0.207 482 L C 2.363 179.213 176.870 -0.034 0.000 1.078 482 L CA 1.191 56.005 54.840 -0.044 0.000 0.749 482 L CB -0.601 41.443 42.059 -0.024 0.000 0.901 482 L HN 0.203 nan 8.230 nan 0.000 0.433 483 A N 0.080 122.842 122.820 -0.096 0.000 2.019 483 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 483 A C 2.484 180.098 177.584 0.049 0.000 1.164 483 A CA 1.755 53.778 52.037 -0.023 0.000 0.644 483 A CB -0.572 18.383 19.000 -0.075 0.000 0.805 483 A HN 0.529 nan 8.150 nan 0.000 0.449 484 S N -0.257 115.428 115.700 -0.026 0.000 2.453 484 S HA -0.116 4.353 4.470 -0.003 0.000 0.231 484 S C 1.492 176.170 174.600 0.130 0.000 1.005 484 S CA 1.166 59.449 58.200 0.138 0.000 0.949 484 S CB -0.284 63.022 63.200 0.176 0.000 0.774 484 S HN 0.699 nan 8.310 nan 0.000 0.510 485 E N 1.592 121.840 120.200 0.080 0.000 2.033 485 E HA 0.027 4.375 4.350 -0.003 0.000 0.189 485 E C 1.073 177.712 176.600 0.065 0.000 0.979 485 E CA 0.377 56.816 56.400 0.064 0.000 0.802 485 E CB -0.246 29.478 29.700 0.041 0.000 0.763 485 E HN 0.615 nan 8.360 nan 0.000 0.449 486 N N 0.000 118.741 118.700 0.068 0.000 1.763 486 N HA 0.000 4.738 4.740 -0.003 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