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 1gq2_1_H DATA FIRST_RESID 23 DATA SEQUENCE KKGYEVLRDP HLNKGXAFTL EERQQLNIHG LLPPCFLGQD AQVYSILKNF DATA SEQUENCE ERLTSDLDRY ILLXSLQDRN EKLFYKVLTS DIERFXPIVY TPTVGLACQH DATA SEQUENCE YGLAFRRPRG LFITIHDRGH IATXLQSWPE SVIKAIVVTD GERILGLGDL DATA SEQUENCE GCYGXGIPVG KLALYTACGG VKPHQCLPVX LDVGTDNETL LKDPLYIGLR DATA SEQUENCE HKRIRGQAYD DLLDEFXEAV TSRYGXNCLI QFEDFANANA FRLLHKYRNK DATA SEQUENCE YCTFNDDIQG TASVAVAGLL AALRITKNRL SDHTVLFQGA GEAALGIANL DATA SEQUENCE IVXAXQKEGV SKEEAIKRIW XVDSKGLIVK GRXASLTPEK EHFAHEHCXX DATA SEQUENCE EXKNLEDIVK DIKPTVLIGV AAIGGAFTQQ ILQDXAAFNK RPIIFALSNP DATA SEQUENCE TSKAECTAEQ LYKYTEGRGI FASGSPFDPV TLPSGQTLYP GQGNNSYVFP DATA SEQUENCE GVALGVISCG LKHIGDDVFL TTAEVIAQEV SEENLQEGRL YPPLVTIQQV DATA SEQUENCE SLKIAVRIAK EAYRNNTAST YPQPEDLEAF IRSQVYSTDY NCFVADSYTW DATA SEQUENCE PEEAXKVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.591 176.600 -0.014 0.000 0.988 23 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 23 K CB 0.000 32.502 32.500 0.003 0.000 1.064 24 K N 1.028 121.387 120.400 -0.069 0.000 2.349 24 K HA 0.777 5.092 4.320 -0.008 0.000 0.243 24 K C -0.249 176.238 176.600 -0.189 0.000 1.058 24 K CA -0.436 55.789 56.287 -0.103 0.000 0.871 24 K CB 1.637 34.092 32.500 -0.075 0.000 1.337 24 K HN 0.886 nan 8.250 nan 0.000 0.469 25 G N 0.185 108.877 108.800 -0.179 0.000 2.782 25 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.228 25 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.228 25 G C 0.352 175.095 174.900 -0.261 0.000 1.372 25 G CA 0.439 45.415 45.100 -0.206 0.000 0.862 25 G HN 0.803 nan 8.290 nan 0.000 0.547 26 Y N -1.498 118.768 120.300 -0.057 0.000 2.365 26 Y HA 0.062 4.618 4.550 0.009 0.000 0.287 26 Y C 2.324 178.205 175.900 -0.031 0.000 1.162 26 Y CA 1.762 59.832 58.100 -0.049 0.000 1.260 26 Y CB -0.526 37.910 38.460 -0.040 0.000 0.976 26 Y HN 0.651 nan 8.280 nan 0.000 0.548 27 E N 0.940 120.667 120.200 -0.787 0.000 2.160 27 E HA -0.137 4.209 4.350 -0.008 0.000 0.195 27 E C 2.014 178.519 176.600 -0.159 0.000 0.991 27 E CA 1.441 57.583 56.400 -0.430 0.000 0.810 27 E CB -0.245 29.168 29.700 -0.479 0.000 0.742 27 E HN 0.427 nan 8.360 nan 0.000 0.466 28 V N 0.324 120.150 119.914 -0.146 0.000 2.358 28 V HA -0.242 3.873 4.120 -0.008 0.000 0.246 28 V C 2.208 178.314 176.094 0.020 0.000 1.047 28 V CA 1.527 63.799 62.300 -0.047 0.000 1.035 28 V CB -0.411 31.356 31.823 -0.093 0.000 0.658 28 V HN 0.328 nan 8.190 nan 0.000 0.452 29 L N -0.255 120.983 121.223 0.024 0.000 2.191 29 L HA -0.112 4.223 4.340 -0.008 0.000 0.212 29 L C 2.504 179.404 176.870 0.050 0.000 1.103 29 L CA 1.229 56.111 54.840 0.070 0.000 0.769 29 L CB -0.517 41.584 42.059 0.071 0.000 0.908 29 L HN 0.285 nan 8.230 nan 0.000 0.438 30 R N -0.657 119.869 120.500 0.043 0.000 2.310 30 R HA 0.065 4.400 4.340 -0.008 0.000 0.202 30 R C 0.040 176.354 176.300 0.023 0.000 0.933 30 R CA 0.152 56.273 56.100 0.035 0.000 1.054 30 R CB -0.233 30.099 30.300 0.053 0.000 0.985 30 R HN 0.152 nan 8.270 nan 0.000 0.489 31 D N 2.011 122.430 120.400 0.032 0.000 2.412 31 D HA 0.122 4.757 4.640 -0.008 0.000 0.224 31 D C -1.524 174.817 176.300 0.069 0.000 1.093 31 D CA -2.506 51.524 54.000 0.049 0.000 0.850 31 D CB 1.828 42.664 40.800 0.061 0.000 1.046 31 D HN -0.097 nan 8.370 nan 0.000 0.507 32 P HA -0.172 nan 4.420 nan 0.000 0.222 32 P C 1.231 178.629 177.300 0.164 0.000 1.147 32 P CA 0.998 64.144 63.100 0.077 0.000 0.790 32 P CB 0.151 31.868 31.700 0.029 0.000 0.780 33 H N -0.137 118.966 119.070 0.055 0.000 2.462 33 H HA 0.070 4.618 4.556 -0.012 0.000 0.292 33 H C 1.758 177.140 175.328 0.091 0.000 1.049 33 H CA 0.654 56.725 56.048 0.039 0.000 1.334 33 H CB 0.171 29.840 29.762 -0.155 0.000 1.404 33 H HN 0.094 nan 8.280 nan 0.000 0.544 34 L N -0.280 120.991 121.223 0.080 0.000 2.362 34 L HA 0.035 4.370 4.340 -0.008 0.000 0.204 34 L C 1.043 177.944 176.870 0.053 0.000 1.060 34 L CA -0.030 54.898 54.840 0.146 0.000 0.827 34 L CB -0.317 41.867 42.059 0.210 0.000 1.027 34 L HN 0.176 nan 8.230 nan 0.000 0.474 35 N N 2.012 120.719 118.700 0.012 0.000 2.301 35 N HA -0.154 4.582 4.740 -0.008 0.000 0.267 35 N C 0.613 175.918 175.510 -0.342 0.000 1.304 35 N CA 0.345 53.334 53.050 -0.101 0.000 0.851 35 N CB 0.541 39.020 38.487 -0.013 0.000 1.070 35 N HN 0.172 nan 8.380 nan 0.000 0.483 36 K N 2.985 122.823 120.400 -0.936 0.000 2.373 36 K HA 0.106 4.421 4.320 -0.008 0.000 0.200 36 K C 0.675 176.811 176.600 -0.773 0.000 1.054 36 K CA 0.454 56.017 56.287 -1.207 0.000 1.065 36 K CB 0.161 31.429 32.500 -2.054 0.000 0.886 36 K HN 0.860 nan 8.250 nan 0.000 0.546 40 F N 3.543 123.424 119.950 -0.116 0.000 2.590 40 F HA 0.234 4.756 4.527 -0.008 0.000 0.389 40 F C 1.742 177.622 175.800 0.134 0.000 1.049 40 F CA 1.073 59.025 58.000 -0.080 0.000 1.199 40 F CB 0.789 39.710 39.000 -0.133 0.000 1.058 40 F HN 0.344 nan 8.300 nan 0.000 0.556 41 T N 1.987 116.722 114.554 0.300 0.000 2.802 41 T HA 0.019 4.365 4.350 -0.008 0.000 0.305 41 T C 1.061 175.838 174.700 0.129 0.000 1.053 41 T CA -0.932 61.255 62.100 0.146 0.000 1.058 41 T CB 1.037 69.913 68.868 0.014 0.000 0.988 41 T HN 0.585 nan 8.240 nan 0.000 0.539 42 L N 0.543 121.672 121.223 -0.156 0.000 2.042 42 L HA -0.045 4.291 4.340 -0.008 0.000 0.210 42 L C 2.672 179.489 176.870 -0.087 0.000 1.076 42 L CA 2.172 56.978 54.840 -0.057 0.000 0.749 42 L CB -1.040 40.838 42.059 -0.302 0.000 0.893 42 L HN 0.977 nan 8.230 nan 0.000 0.432 43 E N -0.649 119.487 120.200 -0.106 0.000 2.077 43 E HA -0.258 4.088 4.350 -0.008 0.000 0.193 43 E C 2.038 178.611 176.600 -0.045 0.000 0.989 43 E CA 1.515 57.868 56.400 -0.079 0.000 0.800 43 E CB -0.110 29.554 29.700 -0.060 0.000 0.746 43 E HN 0.664 nan 8.360 nan 0.000 0.452 44 E N 0.065 120.265 120.200 -0.001 0.000 2.077 44 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 44 E C 2.279 178.796 176.600 -0.139 0.000 0.989 44 E CA 1.017 57.413 56.400 -0.006 0.000 0.800 44 E CB -0.025 29.741 29.700 0.111 0.000 0.746 44 E HN 0.227 nan 8.360 nan 0.000 0.452 45 R N 0.714 121.146 120.500 -0.112 0.000 2.083 45 R HA -0.186 4.150 4.340 -0.008 0.000 0.237 45 R C 2.446 178.699 176.300 -0.079 0.000 1.137 45 R CA 1.436 57.458 56.100 -0.130 0.000 0.951 45 R CB -0.359 29.995 30.300 0.089 0.000 0.851 45 R HN 0.241 nan 8.270 nan 0.000 0.434 46 Q N 0.633 120.382 119.800 -0.085 0.000 2.061 46 Q HA -0.220 4.115 4.340 -0.008 0.000 0.204 46 Q C 2.235 178.196 176.000 -0.066 0.000 0.984 46 Q CA 1.616 57.368 55.803 -0.086 0.000 0.846 46 Q CB -0.024 28.628 28.738 -0.143 0.000 0.902 46 Q HN 0.388 nan 8.270 nan 0.000 0.421 47 Q N -0.322 119.435 119.800 -0.072 0.000 2.167 47 Q HA -0.124 4.211 4.340 -0.008 0.000 0.202 47 Q C 1.463 177.422 176.000 -0.068 0.000 0.970 47 Q CA 0.677 56.446 55.803 -0.057 0.000 0.855 47 Q CB 0.194 28.911 28.738 -0.036 0.000 0.911 47 Q HN 0.213 nan 8.270 nan 0.000 0.438 48 L N 0.766 121.917 121.223 -0.119 0.000 2.554 48 L HA 0.026 4.361 4.340 -0.008 0.000 0.226 48 L C -0.082 176.705 176.870 -0.138 0.000 1.137 48 L CA 1.074 55.816 54.840 -0.163 0.000 0.863 48 L CB -0.459 41.387 42.059 -0.355 0.000 0.985 48 L HN 0.288 nan 8.230 nan 0.000 0.451 49 N N -0.477 118.169 118.700 -0.089 0.000 2.780 49 N HA -0.237 4.498 4.740 -0.008 0.000 0.248 49 N C 0.713 176.199 175.510 -0.040 0.000 1.102 49 N CA 0.706 53.730 53.050 -0.043 0.000 0.697 49 N CB -1.213 37.255 38.487 -0.032 0.000 1.028 49 N HN 0.512 nan 8.380 nan 0.000 0.554 50 I N -4.261 116.266 120.570 -0.073 0.000 4.147 50 I HA 0.203 4.368 4.170 -0.008 0.000 0.329 50 I C 0.482 176.585 176.117 -0.023 0.000 1.424 50 I CA -0.453 60.803 61.300 -0.073 0.000 1.127 50 I CB 0.072 37.959 38.000 -0.187 0.000 1.128 50 I HN 0.034 nan 8.210 nan 0.000 0.417 51 H N 2.600 121.626 119.070 -0.074 0.000 2.975 51 H HA 0.456 5.007 4.556 -0.010 0.000 0.303 51 H C 1.176 176.487 175.328 -0.028 0.000 1.023 51 H CA 1.190 57.215 56.048 -0.038 0.000 1.473 51 H CB 0.618 30.370 29.762 -0.016 0.000 1.498 51 H HN 0.536 nan 8.280 nan 0.000 0.549 52 G N 3.579 112.108 108.800 -0.451 0.000 2.253 52 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.209 52 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.209 52 G C 1.010 175.803 174.900 -0.178 0.000 0.997 52 G CA 0.200 45.090 45.100 -0.350 0.000 0.640 52 G HN 0.606 nan 8.290 nan 0.000 0.496 53 L N 0.446 121.597 121.223 -0.120 0.000 2.558 53 L HA 0.465 4.800 4.340 -0.008 0.000 0.225 53 L C 0.870 177.700 176.870 -0.067 0.000 1.128 53 L CA 0.485 55.282 54.840 -0.071 0.000 0.868 53 L CB 0.019 42.059 42.059 -0.032 0.000 1.006 53 L HN 0.180 nan 8.230 nan 0.000 0.454 54 L N -0.152 121.017 121.223 -0.089 0.000 2.370 54 L HA 0.478 4.813 4.340 -0.008 0.000 0.266 54 L C -2.113 174.680 176.870 -0.128 0.000 1.002 54 L CA -1.992 52.798 54.840 -0.083 0.000 0.818 54 L CB 1.870 43.898 42.059 -0.052 0.000 1.325 54 L HN -0.198 nan 8.230 nan 0.000 0.418 55 P HA 0.093 nan 4.420 nan 0.000 0.269 55 P C -2.393 174.778 177.300 -0.215 0.000 1.215 55 P CA -1.081 61.936 63.100 -0.138 0.000 0.780 55 P CB -0.263 31.374 31.700 -0.105 0.000 0.898 56 P HA 0.022 nan 4.420 nan 0.000 0.246 56 P C -0.247 176.855 177.300 -0.330 0.000 1.675 56 P CA 0.204 63.168 63.100 -0.227 0.000 0.908 56 P CB -0.640 31.008 31.700 -0.086 0.000 1.890 57 C N 1.373 120.345 119.300 -0.546 0.000 2.783 57 C HA 0.722 5.177 4.460 -0.008 0.000 0.312 57 C C -1.509 173.081 174.990 -0.668 0.000 1.182 57 C CA -0.915 57.831 59.018 -0.454 0.000 1.432 57 C CB 0.477 28.108 27.740 -0.181 0.000 1.933 57 C HN 0.157 nan 8.230 nan 0.000 0.473 58 F N 5.707 125.675 119.950 0.030 0.000 2.493 58 F HA 0.811 5.332 4.527 -0.010 0.000 0.329 58 F C -0.058 175.758 175.800 0.026 0.000 1.126 58 F CA -0.740 57.279 58.000 0.030 0.000 0.937 58 F CB 1.624 40.645 39.000 0.033 0.000 1.146 58 F HN 0.650 nan 8.300 nan 0.000 0.442 59 L N 0.506 121.828 121.223 0.165 0.000 2.341 59 L HA 1.064 5.399 4.340 -0.008 0.000 0.254 59 L C -0.146 176.799 176.870 0.125 0.000 1.040 59 L CA -1.155 53.755 54.840 0.118 0.000 0.837 59 L CB 0.909 43.013 42.059 0.074 0.000 1.425 59 L HN 0.606 nan 8.230 nan 0.000 0.414 60 G N -1.157 107.710 108.800 0.112 0.000 2.521 60 G HA2 0.448 4.403 3.960 -0.008 0.000 0.323 60 G HA3 0.448 4.403 3.960 -0.008 0.000 0.323 60 G C -0.069 174.913 174.900 0.136 0.000 1.211 60 G CA -0.486 44.694 45.100 0.132 0.000 0.979 60 G HN 0.726 nan 8.290 nan 0.000 0.490 61 Q N -0.849 119.029 119.800 0.130 0.000 2.112 61 Q HA -0.176 4.159 4.340 -0.008 0.000 0.206 61 Q C 1.926 177.954 176.000 0.047 0.000 0.987 61 Q CA 2.100 57.937 55.803 0.057 0.000 0.858 61 Q CB -0.083 28.592 28.738 -0.105 0.000 0.905 61 Q HN 0.699 nan 8.270 nan 0.000 0.420 62 D N -0.126 120.299 120.400 0.041 0.000 2.116 62 D HA -0.202 4.433 4.640 -0.008 0.000 0.193 62 D C 1.710 178.058 176.300 0.080 0.000 0.998 62 D CA 1.678 55.707 54.000 0.049 0.000 0.836 62 D CB -0.114 40.705 40.800 0.031 0.000 0.951 62 D HN 0.342 nan 8.370 nan 0.000 0.449 63 A N 0.040 122.901 122.820 0.069 0.000 1.933 63 A HA -0.228 4.088 4.320 -0.008 0.000 0.218 63 A C 2.078 179.742 177.584 0.132 0.000 1.175 63 A CA 1.454 53.536 52.037 0.076 0.000 0.628 63 A CB -0.569 18.459 19.000 0.045 0.000 0.814 63 A HN 0.224 nan 8.150 nan 0.000 0.444 64 Q N -0.602 119.265 119.800 0.110 0.000 2.079 64 Q HA -0.101 4.234 4.340 -0.008 0.000 0.200 64 Q C 2.134 178.192 176.000 0.096 0.000 0.974 64 Q CA 1.592 57.457 55.803 0.103 0.000 0.840 64 Q CB -0.282 28.521 28.738 0.108 0.000 0.898 64 Q HN 0.487 nan 8.270 nan 0.000 0.430 65 V N 0.142 120.108 119.914 0.087 0.000 2.343 65 V HA -0.298 3.818 4.120 -0.008 0.000 0.247 65 V C 1.889 178.045 176.094 0.102 0.000 1.051 65 V CA 2.006 64.342 62.300 0.061 0.000 1.036 65 V CB -0.699 31.153 31.823 0.049 0.000 0.654 65 V HN 0.427 nan 8.190 nan 0.000 0.451 66 Y N 1.190 121.504 120.300 0.024 0.000 2.114 66 Y HA -0.324 4.221 4.550 -0.009 0.000 0.282 66 Y C 2.928 178.851 175.900 0.039 0.000 1.165 66 Y CA 2.133 60.254 58.100 0.034 0.000 1.148 66 Y CB -0.452 38.027 38.460 0.031 0.000 0.972 66 Y HN 0.265 nan 8.280 nan 0.000 0.504 67 S N -0.054 115.748 115.700 0.169 0.000 2.382 67 S HA -0.162 4.303 4.470 -0.008 0.000 0.228 67 S C 1.925 176.522 174.600 -0.005 0.000 1.027 67 S CA 1.565 59.807 58.200 0.070 0.000 0.991 67 S CB -0.582 62.682 63.200 0.106 0.000 0.823 67 S HN 0.472 nan 8.310 nan 0.000 0.469 68 I N 1.788 122.361 120.570 0.005 0.000 2.202 68 I HA -0.100 4.066 4.170 -0.008 0.000 0.242 68 I C 2.390 178.516 176.117 0.016 0.000 1.091 68 I CA 1.071 62.369 61.300 -0.004 0.000 1.368 68 I CB -1.510 36.462 38.000 -0.046 0.000 1.058 68 I HN 0.370 nan 8.210 nan 0.000 0.410 69 L N 0.340 121.554 121.223 -0.014 0.000 2.079 69 L HA -0.212 4.123 4.340 -0.008 0.000 0.210 69 L C 2.638 179.521 176.870 0.021 0.000 1.081 69 L CA 1.237 56.099 54.840 0.038 0.000 0.752 69 L CB -0.744 41.310 42.059 -0.007 0.000 0.896 69 L HN 0.224 nan 8.230 nan 0.000 0.433 70 K N 0.127 120.447 120.400 -0.134 0.000 2.057 70 K HA -0.113 4.202 4.320 -0.008 0.000 0.207 70 K C 1.777 178.368 176.600 -0.016 0.000 1.049 70 K CA 1.060 57.268 56.287 -0.132 0.000 0.931 70 K CB -0.437 31.932 32.500 -0.220 0.000 0.714 70 K HN 0.402 nan 8.250 nan 0.000 0.440 71 N N 0.024 118.734 118.700 0.018 0.000 2.331 71 N HA -0.105 4.631 4.740 -0.008 0.000 0.180 71 N C 1.689 177.248 175.510 0.083 0.000 1.019 71 N CA 0.545 53.618 53.050 0.038 0.000 0.881 71 N CB -0.089 38.418 38.487 0.034 0.000 0.972 71 N HN 0.098 nan 8.380 nan 0.000 0.435 72 F N 2.253 122.199 119.950 -0.007 0.000 2.187 72 F HA 0.004 4.526 4.527 -0.009 0.000 0.295 72 F C 2.232 178.056 175.800 0.039 0.000 1.091 72 F CA 1.059 59.082 58.000 0.038 0.000 1.308 72 F CB 0.024 39.086 39.000 0.103 0.000 1.030 72 F HN -0.068 nan 8.300 nan 0.000 0.487 73 E N 0.259 120.568 120.200 0.181 0.000 2.118 73 E HA -0.261 4.084 4.350 -0.008 0.000 0.195 73 E C 2.092 178.678 176.600 -0.024 0.000 0.992 73 E CA 1.557 58.003 56.400 0.076 0.000 0.804 73 E CB -0.222 29.523 29.700 0.075 0.000 0.741 73 E HN 0.509 nan 8.360 nan 0.000 0.458 74 R N 0.762 121.245 120.500 -0.029 0.000 2.280 74 R HA 0.012 4.347 4.340 -0.008 0.000 0.207 74 R C 0.645 176.903 176.300 -0.070 0.000 1.043 74 R CA 0.209 56.284 56.100 -0.041 0.000 1.006 74 R CB -0.456 29.828 30.300 -0.026 0.000 0.885 74 R HN 0.041 nan 8.270 nan 0.000 0.467 75 L N 1.638 122.787 121.223 -0.123 0.000 2.464 75 L HA 0.137 4.472 4.340 -0.008 0.000 0.264 75 L C 0.866 177.656 176.870 -0.134 0.000 1.199 75 L CA -0.010 54.744 54.840 -0.143 0.000 0.818 75 L CB 1.202 43.128 42.059 -0.221 0.000 1.102 75 L HN 0.216 nan 8.230 nan 0.000 0.473 76 T N -3.455 111.038 114.554 -0.102 0.000 3.339 76 T HA 0.340 4.686 4.350 -0.008 0.000 0.292 76 T C 0.050 174.708 174.700 -0.070 0.000 1.012 76 T CA -0.378 61.675 62.100 -0.078 0.000 0.937 76 T CB 0.167 69.004 68.868 -0.052 0.000 1.164 76 T HN 0.391 nan 8.240 nan 0.000 0.509 77 S N 0.325 115.974 115.700 -0.085 0.000 2.543 77 S HA 0.342 4.807 4.470 -0.008 0.000 0.273 77 S C -0.216 174.352 174.600 -0.053 0.000 1.152 77 S CA -0.626 57.538 58.200 -0.059 0.000 0.910 77 S CB 2.001 65.171 63.200 -0.050 0.000 1.105 77 S HN 0.154 nan 8.310 nan 0.000 0.465 78 D N 1.353 121.741 120.400 -0.020 0.000 2.149 78 D HA -0.103 4.532 4.640 -0.008 0.000 0.198 78 D C 1.888 178.226 176.300 0.064 0.000 0.990 78 D CA 0.917 54.931 54.000 0.024 0.000 0.839 78 D CB 0.029 40.852 40.800 0.038 0.000 0.948 78 D HN 0.359 nan 8.370 nan 0.000 0.460 79 L N 0.830 122.075 121.223 0.036 0.000 2.017 79 L HA -0.153 4.182 4.340 -0.008 0.000 0.208 79 L C 1.421 178.352 176.870 0.101 0.000 1.073 79 L CA 1.841 56.721 54.840 0.067 0.000 0.745 79 L CB -0.534 41.521 42.059 -0.006 0.000 0.894 79 L HN -0.093 nan 8.230 nan 0.000 0.432 80 D N -0.477 119.937 120.400 0.023 0.000 2.123 80 D HA -0.186 4.449 4.640 -0.008 0.000 0.196 80 D C 2.290 178.593 176.300 0.005 0.000 0.992 80 D CA 1.309 55.308 54.000 -0.001 0.000 0.833 80 D CB -0.117 40.653 40.800 -0.050 0.000 0.954 80 D HN 0.405 nan 8.370 nan 0.000 0.455 81 R N -0.414 120.072 120.500 -0.022 0.000 2.096 81 R HA -0.170 4.166 4.340 -0.008 0.000 0.235 81 R C 2.356 178.774 176.300 0.197 0.000 1.127 81 R CA 0.927 57.019 56.100 -0.014 0.000 0.968 81 R CB -0.532 29.685 30.300 -0.138 0.000 0.861 81 R HN 0.292 nan 8.270 nan 0.000 0.440 82 Y N 1.811 122.169 120.300 0.097 0.000 2.089 82 Y HA -0.204 4.342 4.550 -0.007 0.000 0.282 82 Y C 2.061 178.003 175.900 0.070 0.000 1.139 82 Y CA 1.468 59.638 58.100 0.116 0.000 1.123 82 Y CB -0.354 38.163 38.460 0.096 0.000 0.980 82 Y HN -0.104 nan 8.280 nan 0.000 0.493 83 I N -0.276 120.325 120.570 0.051 0.000 2.194 83 I HA -0.331 3.834 4.170 -0.008 0.000 0.246 83 I C 2.381 178.426 176.117 -0.120 0.000 1.093 83 I CA 1.518 62.771 61.300 -0.077 0.000 1.355 83 I CB -0.568 37.435 38.000 0.005 0.000 1.046 83 I HN 0.364 nan 8.210 nan 0.000 0.413 84 L N 0.690 121.888 121.223 -0.042 0.000 1.994 84 L HA -0.091 4.244 4.340 -0.008 0.000 0.208 84 L C 1.384 178.227 176.870 -0.044 0.000 1.071 84 L CA 1.664 56.493 54.840 -0.019 0.000 0.745 84 L CB -0.377 41.718 42.059 0.059 0.000 0.892 84 L HN 0.005 nan 8.230 nan 0.000 0.431 88 L N 2.340 123.448 121.223 -0.192 0.000 2.017 88 L HA -0.077 4.259 4.340 -0.008 0.000 0.208 88 L C 2.414 179.127 176.870 -0.261 0.000 1.073 88 L CA 2.084 56.843 54.840 -0.135 0.000 0.745 88 L CB -0.349 41.699 42.059 -0.018 0.000 0.894 88 L HN 0.447 nan 8.230 nan 0.000 0.432 89 Q N -0.456 118.968 119.800 -0.627 0.000 2.181 89 Q HA -0.250 4.085 4.340 -0.008 0.000 0.205 89 Q C 0.992 176.704 176.000 -0.481 0.000 0.980 89 Q CA 1.948 57.131 55.803 -1.034 0.000 0.862 89 Q CB 0.097 27.751 28.738 -1.807 0.000 0.905 89 Q HN 0.537 nan 8.270 nan 0.000 0.429 90 D N -0.986 119.209 120.400 -0.342 0.000 2.340 90 D HA 0.012 4.647 4.640 -0.008 0.000 0.220 90 D C 1.296 177.519 176.300 -0.129 0.000 1.039 90 D CA 0.307 54.183 54.000 -0.207 0.000 0.866 90 D CB 0.200 40.879 40.800 -0.201 0.000 0.913 90 D HN 0.181 nan 8.370 nan 0.000 0.523 91 R N -0.069 120.358 120.500 -0.122 0.000 2.194 91 R HA 0.187 4.522 4.340 -0.008 0.000 0.194 91 R C -0.124 176.162 176.300 -0.023 0.000 0.985 91 R CA 0.196 56.258 56.100 -0.063 0.000 1.104 91 R CB 0.560 30.823 30.300 -0.062 0.000 1.092 91 R HN -0.015 nan 8.270 nan 0.000 0.555 92 N N 1.060 119.754 118.700 -0.011 0.000 2.621 92 N HA -0.003 4.732 4.740 -0.008 0.000 0.271 92 N C 0.021 175.602 175.510 0.118 0.000 1.181 92 N CA -0.108 52.979 53.050 0.061 0.000 0.805 92 N CB 1.333 39.863 38.487 0.071 0.000 1.351 92 N HN 0.090 nan 8.380 nan 0.000 0.539 93 E N 2.469 122.769 120.200 0.168 0.000 2.035 93 E HA -0.287 4.058 4.350 -0.008 0.000 0.204 93 E C 1.024 177.865 176.600 0.402 0.000 1.025 93 E CA 1.586 58.156 56.400 0.282 0.000 0.835 93 E CB 0.242 30.178 29.700 0.394 0.000 0.764 93 E HN 0.513 nan 8.360 nan 0.000 0.457 94 K N 0.314 120.952 120.400 0.397 0.000 2.020 94 K HA -0.210 4.106 4.320 -0.008 0.000 0.212 94 K C 2.308 178.993 176.600 0.142 0.000 1.050 94 K CA 0.994 57.464 56.287 0.305 0.000 0.929 94 K CB -0.791 31.794 32.500 0.141 0.000 0.714 94 K HN 0.219 nan 8.250 nan 0.000 0.443 95 L N 0.873 122.167 121.223 0.118 0.000 2.083 95 L HA -0.146 4.189 4.340 -0.008 0.000 0.209 95 L C 2.245 179.135 176.870 0.033 0.000 1.083 95 L CA 1.363 56.231 54.840 0.047 0.000 0.752 95 L CB -0.659 41.461 42.059 0.102 0.000 0.899 95 L HN 0.074 nan 8.230 nan 0.000 0.433 96 F N -0.320 119.552 119.950 -0.131 0.000 2.046 96 F HA -0.296 4.227 4.527 -0.007 0.000 0.297 96 F C 2.175 177.791 175.800 -0.307 0.000 1.123 96 F CA 1.975 59.796 58.000 -0.298 0.000 1.199 96 F CB -0.960 37.765 39.000 -0.458 0.000 0.972 96 F HN 0.160 nan 8.300 nan 0.000 0.474 97 Y N -0.041 120.216 120.300 -0.071 0.000 2.352 97 Y HA -0.193 4.351 4.550 -0.010 0.000 0.292 97 Y C 2.404 178.229 175.900 -0.125 0.000 1.136 97 Y CA 1.326 59.328 58.100 -0.163 0.000 1.227 97 Y CB -0.516 38.012 38.460 0.112 0.000 0.991 97 Y HN 0.058 nan 8.280 nan 0.000 0.545 98 K N 0.497 120.911 120.400 0.024 0.000 2.057 98 K HA -0.118 4.197 4.320 -0.008 0.000 0.207 98 K C 1.855 178.405 176.600 -0.084 0.000 1.049 98 K CA 1.383 57.648 56.287 -0.037 0.000 0.931 98 K CB -0.703 31.745 32.500 -0.086 0.000 0.714 98 K HN 0.112 nan 8.250 nan 0.000 0.440 99 V N 1.214 121.025 119.914 -0.172 0.000 2.295 99 V HA -0.246 3.869 4.120 -0.008 0.000 0.246 99 V C 2.312 178.252 176.094 -0.257 0.000 1.049 99 V CA 1.881 64.021 62.300 -0.266 0.000 1.024 99 V CB -0.439 31.108 31.823 -0.460 0.000 0.648 99 V HN 0.292 nan 8.190 nan 0.000 0.447 100 L N 0.567 121.582 121.223 -0.348 0.000 2.012 100 L HA -0.182 4.154 4.340 -0.008 0.000 0.210 100 L C 2.752 179.638 176.870 0.026 0.000 1.073 100 L CA 2.235 56.975 54.840 -0.168 0.000 0.748 100 L CB -1.404 40.464 42.059 -0.319 0.000 0.891 100 L HN 0.578 nan 8.230 nan 0.000 0.431 101 T N -3.482 111.067 114.554 -0.009 0.000 3.007 101 T HA -0.120 4.225 4.350 -0.008 0.000 0.270 101 T C 1.993 176.707 174.700 0.023 0.000 1.107 101 T CA 0.984 63.091 62.100 0.013 0.000 1.118 101 T CB -0.340 68.537 68.868 0.015 0.000 0.889 101 T HN 0.437 nan 8.240 nan 0.000 0.506 102 S N 0.891 116.619 115.700 0.047 0.000 2.402 102 S HA -0.084 4.381 4.470 -0.008 0.000 0.229 102 S C 0.912 175.541 174.600 0.048 0.000 1.021 102 S CA 1.043 59.276 58.200 0.054 0.000 0.974 102 S CB -0.233 63.014 63.200 0.078 0.000 0.800 102 S HN 0.513 nan 8.310 nan 0.000 0.484 103 D N -0.398 120.043 120.400 0.069 0.000 2.978 103 D HA 0.221 4.857 4.640 -0.008 0.000 0.268 103 D C 0.376 176.615 176.300 -0.101 0.000 1.252 103 D CA -0.401 53.552 54.000 -0.078 0.000 0.771 103 D CB 0.059 40.706 40.800 -0.256 0.000 1.361 103 D HN 0.170 nan 8.370 nan 0.000 0.558 104 I N 1.531 122.085 120.570 -0.027 0.000 2.185 104 I HA -0.230 3.935 4.170 -0.008 0.000 0.246 104 I C 1.768 177.853 176.117 -0.054 0.000 1.088 104 I CA 1.925 63.214 61.300 -0.019 0.000 1.347 104 I CB 0.107 38.085 38.000 -0.038 0.000 1.041 104 I HN 0.297 nan 8.210 nan 0.000 0.415 105 E N -0.477 119.676 120.200 -0.077 0.000 2.204 105 E HA -0.255 4.090 4.350 -0.008 0.000 0.195 105 E C 2.284 178.819 176.600 -0.109 0.000 0.990 105 E CA 0.866 57.228 56.400 -0.062 0.000 0.821 105 E CB -0.132 29.546 29.700 -0.037 0.000 0.750 105 E HN 0.490 nan 8.360 nan 0.000 0.477 106 R N -0.219 120.122 120.500 -0.264 0.000 2.080 106 R HA 0.023 4.358 4.340 -0.008 0.000 0.222 106 R C 0.518 176.576 176.300 -0.403 0.000 1.107 106 R CA 0.353 56.191 56.100 -0.436 0.000 0.980 106 R CB 0.199 30.006 30.300 -0.822 0.000 0.879 106 R HN -0.058 nan 8.270 nan 0.000 0.439 110 I N -0.012 120.723 120.570 0.275 0.000 2.494 110 I HA -0.020 4.145 4.170 -0.008 0.000 0.250 110 I C 1.917 178.273 176.117 0.397 0.000 1.112 110 I CA 1.066 62.572 61.300 0.345 0.000 1.438 110 I CB -0.886 37.395 38.000 0.468 0.000 1.111 110 I HN -0.194 nan 8.210 nan 0.000 0.431 111 V N -1.095 119.044 119.914 0.375 0.000 2.951 111 V HA -0.070 4.046 4.120 -0.008 0.000 0.255 111 V C 1.161 177.518 176.094 0.439 0.000 1.088 111 V CA 0.910 63.457 62.300 0.412 0.000 1.109 111 V CB -1.020 30.989 31.823 0.311 0.000 0.724 111 V HN 0.269 nan 8.190 nan 0.000 0.471 112 Y N 0.546 120.965 120.300 0.198 0.000 3.072 112 Y HA 0.507 5.052 4.550 -0.008 0.000 0.314 112 Y C 0.825 176.788 175.900 0.105 0.000 1.446 112 Y CA -1.248 56.942 58.100 0.150 0.000 1.055 112 Y CB 0.718 39.261 38.460 0.138 0.000 1.365 112 Y HN -0.072 nan 8.280 nan 0.000 0.657 113 T N 4.816 119.221 114.554 -0.248 0.000 2.928 113 T HA 0.119 4.465 4.350 -0.008 0.000 0.305 113 T C -2.042 172.641 174.700 -0.028 0.000 1.035 113 T CA -0.571 61.404 62.100 -0.208 0.000 1.145 113 T CB 0.621 69.312 68.868 -0.296 0.000 0.963 113 T HN 0.458 nan 8.240 nan 0.000 0.545 114 P HA 0.075 nan 4.420 nan 0.000 0.252 114 P C 1.255 178.528 177.300 -0.045 0.000 1.218 114 P CA 0.261 63.321 63.100 -0.068 0.000 0.807 114 P CB 0.098 31.756 31.700 -0.069 0.000 1.072 115 T N 0.556 115.111 114.554 0.002 0.000 2.803 115 T HA -0.115 4.230 4.350 -0.008 0.000 0.269 115 T C 1.839 176.485 174.700 -0.090 0.000 1.052 115 T CA 1.150 63.252 62.100 0.002 0.000 1.136 115 T CB -0.976 67.953 68.868 0.101 0.000 0.864 115 T HN -0.086 nan 8.240 nan 0.000 0.467 116 V N 1.422 121.301 119.914 -0.058 0.000 2.490 116 V HA -0.075 4.040 4.120 -0.008 0.000 0.250 116 V C 2.498 178.499 176.094 -0.155 0.000 1.061 116 V CA 2.181 64.409 62.300 -0.121 0.000 1.064 116 V CB -1.011 30.820 31.823 0.013 0.000 0.670 116 V HN 0.580 nan 8.190 nan 0.000 0.461 117 G N -0.372 108.356 108.800 -0.120 0.000 2.402 117 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.216 117 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.216 117 G C 1.499 176.343 174.900 -0.093 0.000 1.162 117 G CA 1.065 46.104 45.100 -0.102 0.000 0.777 117 G HN 0.502 nan 8.290 nan 0.000 0.539 118 L N 1.335 122.511 121.223 -0.078 0.000 2.046 118 L HA 0.173 4.508 4.340 -0.008 0.000 0.208 118 L C 3.057 179.906 176.870 -0.035 0.000 1.077 118 L CA 2.045 56.873 54.840 -0.019 0.000 0.747 118 L CB -0.625 41.444 42.059 0.016 0.000 0.896 118 L HN 0.232 nan 8.230 nan 0.000 0.432 119 A N -1.383 121.316 122.820 -0.201 0.000 1.902 119 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 119 A C 2.394 179.934 177.584 -0.074 0.000 1.181 119 A CA 1.864 53.715 52.037 -0.309 0.000 0.623 119 A CB -1.486 16.882 19.000 -1.054 0.000 0.818 119 A HN 0.615 nan 8.150 nan 0.000 0.443 120 C N -0.862 118.380 119.300 -0.098 0.000 2.429 120 C HA -0.129 4.327 4.460 -0.008 0.000 0.277 120 C C 2.862 177.812 174.990 -0.067 0.000 1.262 120 C CA 1.190 60.161 59.018 -0.079 0.000 1.733 120 C CB -1.421 26.257 27.740 -0.103 0.000 2.010 120 C HN 0.667 nan 8.230 nan 0.000 0.483 121 Q N -0.701 119.033 119.800 -0.110 0.000 2.226 121 Q HA -0.128 4.207 4.340 -0.008 0.000 0.204 121 Q C 0.844 176.600 176.000 -0.406 0.000 0.975 121 Q CA 1.052 56.732 55.803 -0.205 0.000 0.866 121 Q CB -0.084 28.450 28.738 -0.341 0.000 0.915 121 Q HN 0.792 nan 8.270 nan 0.000 0.440 122 H N -1.852 117.145 119.070 -0.123 0.000 2.492 122 H HA 0.056 4.607 4.556 -0.008 0.000 0.264 122 H C 0.290 175.445 175.328 -0.289 0.000 1.150 122 H CA -0.320 55.629 56.048 -0.165 0.000 0.962 122 H CB 0.264 29.987 29.762 -0.065 0.000 1.766 122 H HN 0.241 nan 8.280 nan 0.000 0.589 123 Y N 1.969 121.856 120.300 -0.688 0.000 2.151 123 Y HA -0.200 4.345 4.550 -0.009 0.000 0.284 123 Y C 2.541 178.257 175.900 -0.306 0.000 1.166 123 Y CA 2.010 59.812 58.100 -0.497 0.000 1.163 123 Y CB -0.330 37.814 38.460 -0.526 0.000 0.974 123 Y HN 0.345 nan 8.280 nan 0.000 0.511 124 G N -0.093 108.435 108.800 -0.454 0.000 2.450 124 G HA2 -0.241 3.715 3.960 -0.008 0.000 0.220 124 G HA3 -0.241 3.715 3.960 -0.008 0.000 0.220 124 G C 1.661 176.582 174.900 0.035 0.000 1.130 124 G CA 0.933 46.050 45.100 0.028 0.000 0.760 124 G HN 0.430 nan 8.290 nan 0.000 0.557 125 L N 0.875 122.108 121.223 0.015 0.000 2.068 125 L HA 0.207 4.542 4.340 -0.008 0.000 0.204 125 L C 2.801 179.684 176.870 0.021 0.000 1.076 125 L CA 2.126 56.990 54.840 0.040 0.000 0.753 125 L CB -1.015 41.075 42.059 0.052 0.000 0.910 125 L HN 0.279 nan 8.230 nan 0.000 0.439 126 A N -0.573 122.247 122.820 -0.000 0.000 2.168 126 A HA -0.127 4.188 4.320 -0.008 0.000 0.215 126 A C 0.991 178.536 177.584 -0.064 0.000 1.152 126 A CA -0.262 51.777 52.037 0.004 0.000 0.716 126 A CB -0.791 18.264 19.000 0.091 0.000 0.794 126 A HN 0.404 nan 8.150 nan 0.000 0.465 127 F N 0.564 120.359 119.950 -0.259 0.000 2.602 127 F HA 0.159 4.681 4.527 -0.009 0.000 0.367 127 F C 1.363 177.074 175.800 -0.149 0.000 1.126 127 F CA 0.624 58.459 58.000 -0.275 0.000 1.321 127 F CB 0.595 39.447 39.000 -0.247 0.000 1.094 127 F HN 0.063 nan 8.300 nan 0.000 0.594 128 R N 3.101 123.238 120.500 -0.606 0.000 4.650 128 R HA 0.286 4.621 4.340 -0.008 0.000 0.128 128 R C -0.319 175.709 176.300 -0.453 0.000 1.329 128 R CA -0.197 55.700 56.100 -0.338 0.000 0.975 128 R CB 0.099 30.238 30.300 -0.269 0.000 1.371 128 R HN 0.503 nan 8.270 nan 0.000 0.424 129 R N 2.463 122.634 120.500 -0.549 0.000 2.514 129 R HA 0.431 4.766 4.340 -0.008 0.000 0.301 129 R C -2.233 173.733 176.300 -0.557 0.000 0.962 129 R CA -1.712 54.154 56.100 -0.389 0.000 0.882 129 R CB 1.548 31.716 30.300 -0.220 0.000 1.143 129 R HN 0.159 nan 8.270 nan 0.000 0.452 130 P HA 0.109 nan 4.420 nan 0.000 0.271 130 P C -1.051 176.336 177.300 0.146 0.000 1.218 130 P CA -0.208 62.968 63.100 0.126 0.000 0.780 130 P CB 1.078 33.006 31.700 0.380 0.000 0.901 131 R N 0.894 121.580 120.500 0.310 0.000 2.564 131 R HA 0.559 4.894 4.340 -0.008 0.000 0.284 131 R C -0.479 175.994 176.300 0.288 0.000 1.031 131 R CA 0.081 56.328 56.100 0.246 0.000 0.904 131 R CB 1.333 31.705 30.300 0.119 0.000 1.199 131 R HN 0.889 nan 8.270 nan 0.000 0.443 132 G N 2.311 111.311 108.800 0.333 0.000 2.712 132 G HA2 -0.149 3.806 3.960 -0.008 0.000 0.683 132 G HA3 -0.149 3.806 3.960 -0.008 0.000 0.683 132 G C -1.660 173.297 174.900 0.095 0.000 1.320 132 G CA -0.636 44.514 45.100 0.083 0.000 0.847 132 G HN 0.538 nan 8.290 nan 0.000 0.553 133 L N -0.028 121.055 121.223 -0.234 0.000 2.296 133 L HA 0.725 5.060 4.340 -0.008 0.000 0.286 133 L C -0.611 176.133 176.870 -0.210 0.000 1.023 133 L CA -0.888 53.911 54.840 -0.067 0.000 0.812 133 L CB 0.797 42.750 42.059 -0.177 0.000 1.223 133 L HN 0.438 nan 8.230 nan 0.000 0.421 134 F N 5.724 125.699 119.950 0.042 0.000 2.332 134 F HA 0.450 4.971 4.527 -0.011 0.000 0.368 134 F C 0.253 176.048 175.800 -0.009 0.000 1.110 134 F CA -0.441 57.559 58.000 -0.001 0.000 1.087 134 F CB 0.875 39.885 39.000 0.016 0.000 1.235 134 F HN 0.182 nan 8.300 nan 0.000 0.470 135 I N 2.952 123.563 120.570 0.068 0.000 2.354 135 I HA 0.352 4.518 4.170 -0.008 0.000 0.292 135 I C 0.158 176.281 176.117 0.009 0.000 0.989 135 I CA -0.324 60.998 61.300 0.038 0.000 1.188 135 I CB 1.763 39.749 38.000 -0.023 0.000 1.342 135 I HN 0.456 nan 8.210 nan 0.000 0.457 136 T N 5.529 120.108 114.554 0.042 0.000 2.943 136 T HA 0.313 4.658 4.350 -0.008 0.000 0.284 136 T C 1.127 175.808 174.700 -0.032 0.000 1.015 136 T CA -0.389 61.718 62.100 0.012 0.000 1.042 136 T CB 1.956 70.873 68.868 0.083 0.000 1.055 136 T HN 0.539 nan 8.240 nan 0.000 0.500 137 I N 1.104 121.593 120.570 -0.136 0.000 2.756 137 I HA -0.121 4.044 4.170 -0.008 0.000 0.262 137 I C 1.541 177.587 176.117 -0.119 0.000 1.225 137 I CA 1.157 62.368 61.300 -0.147 0.000 1.472 137 I CB 0.036 37.933 38.000 -0.171 0.000 1.094 137 I HN 0.632 nan 8.210 nan 0.000 0.454 138 H N 0.491 119.617 119.070 0.094 0.000 2.548 138 H HA 0.038 4.589 4.556 -0.009 0.000 0.268 138 H C 0.286 175.678 175.328 0.107 0.000 0.975 138 H CA 0.903 57.008 56.048 0.097 0.000 1.195 138 H CB -0.328 29.488 29.762 0.090 0.000 1.397 138 H HN 0.597 nan 8.280 nan 0.000 0.572 139 D N -0.181 120.335 120.400 0.194 0.000 2.895 139 D HA 0.080 4.715 4.640 -0.008 0.000 0.258 139 D C 0.547 176.969 176.300 0.203 0.000 1.311 139 D CA -0.446 53.686 54.000 0.220 0.000 0.843 139 D CB 0.055 40.958 40.800 0.172 0.000 1.055 139 D HN -0.033 nan 8.370 nan 0.000 0.486 140 R N 0.354 120.939 120.500 0.141 0.000 2.491 140 R HA 0.392 4.727 4.340 -0.008 0.000 0.283 140 R C 1.082 177.365 176.300 -0.028 0.000 1.072 140 R CA 0.986 57.121 56.100 0.059 0.000 1.048 140 R CB 0.232 30.557 30.300 0.041 0.000 0.983 140 R HN 0.352 nan 8.270 nan 0.000 0.450 141 G N 2.818 111.554 108.800 -0.107 0.000 2.176 141 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.253 141 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.253 141 G C 0.240 174.833 174.900 -0.512 0.000 0.979 141 G CA 0.270 45.191 45.100 -0.298 0.000 0.641 141 G HN 0.790 nan 8.290 nan 0.000 0.530 142 H N -1.029 118.063 119.070 0.038 0.000 3.182 142 H HA 0.305 4.856 4.556 -0.008 0.000 0.254 142 H C 2.268 177.620 175.328 0.041 0.000 1.197 142 H CA 0.037 56.107 56.048 0.037 0.000 1.061 142 H CB 0.199 29.988 29.762 0.044 0.000 1.722 142 H HN 0.404 nan 8.280 nan 0.000 0.662 143 I N 1.011 121.649 120.570 0.113 0.000 2.163 143 I HA -0.248 3.917 4.170 -0.008 0.000 0.243 143 I C 2.716 178.870 176.117 0.062 0.000 1.085 143 I CA 1.329 62.689 61.300 0.100 0.000 1.347 143 I CB -0.167 37.891 38.000 0.097 0.000 1.044 143 I HN 0.167 nan 8.210 nan 0.000 0.408 144 A N 0.151 122.983 122.820 0.020 0.000 1.927 144 A HA -0.167 4.148 4.320 -0.008 0.000 0.220 144 A C 1.720 179.313 177.584 0.016 0.000 1.185 144 A CA 1.864 53.890 52.037 -0.018 0.000 0.639 144 A CB -1.078 17.904 19.000 -0.030 0.000 0.820 144 A HN 0.396 nan 8.150 nan 0.000 0.451 148 Q N 0.644 120.515 119.800 0.118 0.000 2.084 148 Q HA -0.099 4.237 4.340 -0.008 0.000 0.202 148 Q C 1.944 178.036 176.000 0.153 0.000 0.978 148 Q CA 1.998 57.869 55.803 0.114 0.000 0.844 148 Q CB -0.053 28.727 28.738 0.070 0.000 0.898 148 Q HN 0.341 nan 8.270 nan 0.000 0.426 149 S N -0.104 115.693 115.700 0.161 0.000 2.462 149 S HA -0.138 4.327 4.470 -0.008 0.000 0.243 149 S C 0.060 174.780 174.600 0.201 0.000 1.003 149 S CA 0.351 58.645 58.200 0.157 0.000 0.970 149 S CB -0.185 63.111 63.200 0.160 0.000 0.762 149 S HN 0.416 nan 8.310 nan 0.000 0.510 150 W N 4.144 125.485 121.300 0.069 0.000 2.345 150 W HA 0.123 4.787 4.660 0.006 0.000 0.308 150 W C -1.910 174.639 176.519 0.049 0.000 1.273 150 W CA -2.355 55.026 57.345 0.059 0.000 1.243 150 W CB 0.806 30.312 29.460 0.076 0.000 1.260 150 W HN 0.129 nan 8.180 nan 0.000 0.509 151 P HA -0.243 nan 4.420 nan 0.000 0.217 151 P C -0.300 176.929 177.300 -0.118 0.000 1.162 151 P CA 1.744 64.688 63.100 -0.259 0.000 0.901 151 P CB 0.152 31.631 31.700 -0.369 0.000 0.793 152 E N 0.241 120.309 120.200 -0.219 0.000 2.384 152 E HA 0.123 4.468 4.350 -0.008 0.000 0.266 152 E C 1.086 177.848 176.600 0.271 0.000 1.012 152 E CA 0.164 56.579 56.400 0.025 0.000 0.901 152 E CB 0.199 29.872 29.700 -0.045 0.000 0.967 152 E HN 0.241 nan 8.360 nan 0.000 0.435 153 S N 1.454 117.288 115.700 0.222 0.000 2.512 153 S HA 0.067 4.532 4.470 -0.008 0.000 0.216 153 S C 0.467 175.267 174.600 0.333 0.000 1.006 153 S CA -0.543 57.834 58.200 0.295 0.000 0.915 153 S CB 0.711 64.017 63.200 0.176 0.000 0.824 153 S HN 0.302 nan 8.310 nan 0.000 0.497 154 V N 2.595 122.627 119.914 0.197 0.000 2.266 154 V HA 0.584 4.699 4.120 -0.008 0.000 0.271 154 V C -1.611 174.464 176.094 -0.032 0.000 1.032 154 V CA -0.954 61.425 62.300 0.131 0.000 0.806 154 V CB 0.393 32.281 31.823 0.107 0.000 1.052 154 V HN 0.329 nan 8.190 nan 0.000 0.449 155 I N 6.163 126.586 120.570 -0.244 0.000 2.404 155 I HA 0.514 4.679 4.170 -0.008 0.000 0.293 155 I C 0.858 176.810 176.117 -0.274 0.000 0.992 155 I CA 0.171 61.184 61.300 -0.477 0.000 1.149 155 I CB 2.058 39.336 38.000 -1.204 0.000 1.315 155 I HN 0.472 nan 8.210 nan 0.000 0.446 156 K N 3.882 124.186 120.400 -0.160 0.000 2.367 156 K HA 0.582 4.898 4.320 -0.008 0.000 0.195 156 K C 0.045 176.615 176.600 -0.049 0.000 1.060 156 K CA 0.114 56.363 56.287 -0.064 0.000 1.022 156 K CB 0.867 33.363 32.500 -0.007 0.000 0.894 156 K HN 0.652 nan 8.250 nan 0.000 0.540 157 A N 1.208 123.973 122.820 -0.092 0.000 2.556 157 A HA 0.755 5.070 4.320 -0.008 0.000 0.294 157 A C -1.387 176.083 177.584 -0.190 0.000 1.091 157 A CA -0.687 51.323 52.037 -0.044 0.000 0.704 157 A CB 1.423 20.520 19.000 0.162 0.000 1.300 157 A HN 0.073 nan 8.150 nan 0.000 0.406 158 I N 0.856 121.313 120.570 -0.189 0.000 2.692 158 I HA 0.393 4.558 4.170 -0.008 0.000 0.293 158 I C -1.289 174.663 176.117 -0.275 0.000 1.200 158 I CA -0.840 60.300 61.300 -0.267 0.000 1.036 158 I CB 2.381 40.239 38.000 -0.238 0.000 1.258 158 I HN 0.334 nan 8.210 nan 0.000 0.421 159 V N 6.421 126.141 119.914 -0.323 0.000 2.378 159 V HA 0.503 4.618 4.120 -0.008 0.000 0.288 159 V C -0.232 175.705 176.094 -0.261 0.000 1.016 159 V CA -0.577 61.536 62.300 -0.312 0.000 0.840 159 V CB 2.004 33.608 31.823 -0.365 0.000 0.994 159 V HN 0.415 nan 8.190 nan 0.000 0.431 160 V N 3.689 123.462 119.914 -0.235 0.000 2.769 160 V HA 0.812 4.927 4.120 -0.008 0.000 0.312 160 V C -0.050 176.065 176.094 0.035 0.000 1.061 160 V CA -0.340 61.851 62.300 -0.181 0.000 0.931 160 V CB 2.290 33.960 31.823 -0.254 0.000 1.010 160 V HN 0.891 nan 8.190 nan 0.000 0.433 161 T N 0.554 115.045 114.554 -0.105 0.000 2.868 161 T HA 0.403 4.748 4.350 -0.008 0.000 0.306 161 T C -0.713 173.632 174.700 -0.592 0.000 1.224 161 T CA -0.173 61.741 62.100 -0.310 0.000 1.012 161 T CB 1.926 70.652 68.868 -0.236 0.000 1.221 161 T HN 0.907 nan 8.240 nan 0.000 0.499 162 D N 0.277 120.092 120.400 -0.976 0.000 2.469 162 D HA 0.228 4.863 4.640 -0.008 0.000 0.213 162 D C 1.367 177.457 176.300 -0.350 0.000 1.135 162 D CA 0.676 54.328 54.000 -0.580 0.000 0.834 162 D CB -0.180 40.290 40.800 -0.548 0.000 1.009 162 D HN 1.146 nan 8.370 nan 0.000 0.507 163 G N 1.580 110.167 108.800 -0.355 0.000 2.168 163 G HA2 -0.399 3.556 3.960 -0.008 0.000 0.257 163 G HA3 -0.399 3.556 3.960 -0.008 0.000 0.257 163 G C 0.703 175.517 174.900 -0.144 0.000 0.997 163 G CA 0.656 45.639 45.100 -0.196 0.000 0.708 163 G HN 0.495 nan 8.290 nan 0.000 0.520 164 E N -0.710 119.389 120.200 -0.169 0.000 2.285 164 E HA 0.040 4.385 4.350 -0.008 0.000 0.194 164 E C 1.594 178.158 176.600 -0.060 0.000 0.997 164 E CA 0.247 56.590 56.400 -0.095 0.000 0.845 164 E CB 0.065 29.718 29.700 -0.078 0.000 0.782 164 E HN 0.212 nan 8.360 nan 0.000 0.491 165 R N 1.460 121.926 120.500 -0.056 0.000 2.653 165 R HA 0.175 4.510 4.340 -0.008 0.000 0.269 165 R C -1.160 175.124 176.300 -0.027 0.000 1.603 165 R CA -0.470 55.617 56.100 -0.021 0.000 1.671 165 R CB -0.013 30.299 30.300 0.021 0.000 1.300 165 R HN 0.082 nan 8.270 nan 0.000 0.668 166 I N 4.822 125.364 120.570 -0.045 0.000 2.389 166 I HA -0.026 4.139 4.170 -0.008 0.000 0.295 166 I C 1.059 177.150 176.117 -0.042 0.000 1.117 166 I CA 0.179 61.448 61.300 -0.051 0.000 1.317 166 I CB -0.630 37.335 38.000 -0.059 0.000 1.431 166 I HN 0.400 nan 8.210 nan 0.000 0.521 167 L N 5.394 126.595 121.223 -0.037 0.000 7.010 167 L HA -0.269 4.067 4.340 -0.008 0.000 0.053 167 L C 1.560 178.419 176.870 -0.018 0.000 1.604 167 L CA 2.017 56.836 54.840 -0.035 0.000 1.640 167 L CB -1.739 40.285 42.059 -0.059 0.000 2.749 167 L HN 0.720 nan 8.230 nan 0.000 1.088 168 G N -0.785 108.004 108.800 -0.019 0.000 3.609 168 G HA2 0.472 4.427 3.960 -0.008 0.000 0.280 168 G HA3 0.472 4.427 3.960 -0.008 0.000 0.280 168 G C 0.692 175.582 174.900 -0.017 0.000 1.155 168 G CA 0.126 45.221 45.100 -0.010 0.000 0.876 168 G HN 0.354 nan 8.290 nan 0.000 0.535 169 L N -0.237 120.971 121.223 -0.026 0.000 2.640 169 L HA 0.350 4.685 4.340 -0.008 0.000 0.230 169 L C 1.613 178.465 176.870 -0.031 0.000 1.123 169 L CA 0.276 55.098 54.840 -0.030 0.000 0.900 169 L CB -0.093 41.943 42.059 -0.038 0.000 1.146 169 L HN 0.362 nan 8.230 nan 0.000 0.484 170 G N 0.765 109.548 108.800 -0.028 0.000 2.512 170 G HA2 -0.279 3.676 3.960 -0.008 0.000 0.240 170 G HA3 -0.279 3.676 3.960 -0.008 0.000 0.240 170 G C -0.587 174.287 174.900 -0.042 0.000 1.246 170 G CA -0.224 44.857 45.100 -0.032 0.000 0.919 170 G HN 0.203 nan 8.290 nan 0.000 0.577 171 D N 1.285 121.653 120.400 -0.052 0.000 2.352 171 D HA 0.420 5.055 4.640 -0.008 0.000 0.245 171 D C 1.286 177.540 176.300 -0.077 0.000 1.224 171 D CA -0.114 53.846 54.000 -0.066 0.000 0.879 171 D CB 0.300 41.057 40.800 -0.072 0.000 1.057 171 D HN 0.372 nan 8.370 nan 0.000 0.491 172 L N 3.320 124.510 121.223 -0.056 0.000 2.857 172 L HA 0.245 4.580 4.340 -0.008 0.000 0.249 172 L C 1.720 178.591 176.870 0.002 0.000 1.172 172 L CA -0.210 54.615 54.840 -0.025 0.000 0.980 172 L CB 0.005 42.089 42.059 0.042 0.000 1.299 172 L HN 0.587 nan 8.230 nan 0.000 0.535 173 G N 0.533 109.320 108.800 -0.023 0.000 2.661 173 G HA2 -0.463 3.492 3.960 -0.008 0.000 0.327 173 G HA3 -0.463 3.492 3.960 -0.008 0.000 0.327 173 G C 1.033 175.997 174.900 0.107 0.000 1.320 173 G CA 0.480 45.616 45.100 0.061 0.000 0.997 173 G HN 0.319 nan 8.290 nan 0.000 0.543 174 C N 0.210 119.626 119.300 0.193 0.000 2.449 174 C HA 0.179 4.634 4.460 -0.008 0.000 0.283 174 C C 2.363 177.474 174.990 0.201 0.000 1.453 174 C CA 1.299 60.379 59.018 0.102 0.000 1.779 174 C CB -1.883 25.811 27.740 -0.076 0.000 1.779 174 C HN 0.484 nan 8.230 nan 0.000 0.546 175 Y N 0.383 120.749 120.300 0.111 0.000 2.571 175 Y HA 0.070 4.615 4.550 -0.009 0.000 0.294 175 Y C 1.971 177.678 175.900 -0.322 0.000 1.141 175 Y CA -0.099 57.991 58.100 -0.016 0.000 1.308 175 Y CB -0.192 38.340 38.460 0.121 0.000 1.002 175 Y HN 0.501 nan 8.280 nan 0.000 0.551 179 I N 2.025 122.543 120.570 -0.087 0.000 2.133 179 I HA 0.017 4.182 4.170 -0.008 0.000 0.238 179 I C -0.129 175.970 176.117 -0.031 0.000 1.074 179 I CA 1.147 62.423 61.300 -0.040 0.000 1.342 179 I CB -1.885 36.069 38.000 -0.077 0.000 1.053 179 I HN 0.009 nan 8.210 nan 0.000 0.404 180 P HA -0.124 nan 4.420 nan 0.000 0.215 180 P C 2.252 179.503 177.300 -0.082 0.000 1.157 180 P CA 1.264 64.283 63.100 -0.135 0.000 0.874 180 P CB -0.008 31.578 31.700 -0.189 0.000 0.790 181 V N -0.180 119.722 119.914 -0.019 0.000 2.332 181 V HA -0.229 3.886 4.120 -0.008 0.000 0.248 181 V C 2.541 178.716 176.094 0.135 0.000 1.055 181 V CA 2.576 64.911 62.300 0.059 0.000 1.038 181 V CB -1.852 30.048 31.823 0.127 0.000 0.651 181 V HN 0.218 nan 8.190 nan 0.000 0.450 182 G N -0.873 108.036 108.800 0.182 0.000 2.394 182 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.215 182 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.215 182 G C 1.624 176.691 174.900 0.278 0.000 1.165 182 G CA 0.807 46.084 45.100 0.295 0.000 0.784 182 G HN 0.394 nan 8.290 nan 0.000 0.535 183 K N 0.261 120.763 120.400 0.169 0.000 2.032 183 K HA 0.109 4.424 4.320 -0.008 0.000 0.209 183 K C 2.468 179.127 176.600 0.098 0.000 1.048 183 K CA 0.740 57.063 56.287 0.060 0.000 0.927 183 K CB -0.605 31.751 32.500 -0.240 0.000 0.712 183 K HN 0.290 nan 8.250 nan 0.000 0.441 184 L N -0.191 120.992 121.223 -0.067 0.000 2.191 184 L HA -0.172 4.164 4.340 -0.008 0.000 0.212 184 L C 2.231 179.202 176.870 0.169 0.000 1.103 184 L CA 1.073 55.844 54.840 -0.116 0.000 0.769 184 L CB -0.523 41.426 42.059 -0.184 0.000 0.908 184 L HN 0.220 nan 8.230 nan 0.000 0.438 185 A N 0.240 123.208 122.820 0.246 0.000 1.902 185 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 185 A C 2.190 179.947 177.584 0.289 0.000 1.181 185 A CA 1.331 53.590 52.037 0.370 0.000 0.623 185 A CB -0.505 18.708 19.000 0.354 0.000 0.818 185 A HN 0.388 nan 8.150 nan 0.000 0.443 186 L N -2.549 118.815 121.223 0.235 0.000 2.179 186 L HA -0.122 4.213 4.340 -0.008 0.000 0.208 186 L C 2.453 179.447 176.870 0.207 0.000 1.096 186 L CA 0.892 55.815 54.840 0.138 0.000 0.779 186 L CB -0.760 41.302 42.059 0.006 0.000 0.922 186 L HN 0.356 nan 8.230 nan 0.000 0.443 187 Y N 1.174 121.569 120.300 0.158 0.000 2.132 187 Y HA -0.321 4.224 4.550 -0.008 0.000 0.280 187 Y C 2.779 178.658 175.900 -0.035 0.000 1.193 187 Y CA 2.040 60.202 58.100 0.102 0.000 1.157 187 Y CB -0.731 37.777 38.460 0.081 0.000 0.966 187 Y HN 0.154 nan 8.280 nan 0.000 0.511 188 T N -1.203 113.386 114.554 0.059 0.000 2.925 188 T HA 0.077 4.422 4.350 -0.008 0.000 0.245 188 T C 2.166 176.793 174.700 -0.122 0.000 1.025 188 T CA 0.863 62.845 62.100 -0.197 0.000 1.149 188 T CB -0.578 67.864 68.868 -0.711 0.000 0.866 188 T HN 0.311 nan 8.240 nan 0.000 0.437 189 A N 0.544 123.357 122.820 -0.011 0.000 1.908 189 A HA -0.119 4.196 4.320 -0.008 0.000 0.218 189 A C 2.503 180.068 177.584 -0.033 0.000 1.181 189 A CA 1.691 53.746 52.037 0.031 0.000 0.627 189 A CB -1.118 17.919 19.000 0.062 0.000 0.818 189 A HN 0.635 nan 8.150 nan 0.000 0.445 190 C N -2.258 116.999 119.300 -0.072 0.000 2.558 190 C HA 0.332 4.788 4.460 -0.008 0.000 0.288 190 C C 2.756 177.665 174.990 -0.135 0.000 1.338 190 C CA 0.167 59.103 59.018 -0.138 0.000 1.760 190 C CB -0.759 26.835 27.740 -0.243 0.000 2.159 190 C HN 0.674 nan 8.230 nan 0.000 0.518 191 G N -0.701 108.028 108.800 -0.119 0.000 2.656 191 G HA2 0.394 4.349 3.960 -0.008 0.000 0.211 191 G HA3 0.394 4.349 3.960 -0.008 0.000 0.211 191 G C 1.285 176.133 174.900 -0.086 0.000 1.137 191 G CA 0.988 46.011 45.100 -0.128 0.000 0.802 191 G HN 0.887 nan 8.290 nan 0.000 0.527 192 G N -0.821 107.944 108.800 -0.058 0.000 2.157 192 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.248 192 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.248 192 G C 0.262 175.155 174.900 -0.012 0.000 0.979 192 G CA 0.114 45.203 45.100 -0.017 0.000 0.650 192 G HN 0.719 nan 8.290 nan 0.000 0.529 193 V N 1.038 120.925 119.914 -0.045 0.000 2.637 193 V HA 0.253 4.369 4.120 -0.008 0.000 0.296 193 V C 1.130 177.174 176.094 -0.084 0.000 1.046 193 V CA -0.020 62.268 62.300 -0.020 0.000 1.066 193 V CB 1.273 33.130 31.823 0.056 0.000 0.968 193 V HN 0.340 nan 8.190 nan 0.000 0.483 194 K N 5.985 126.359 120.400 -0.042 0.000 2.379 194 K HA 0.144 4.459 4.320 -0.008 0.000 0.284 194 K C -1.638 174.847 176.600 -0.192 0.000 1.044 194 K CA -1.136 55.081 56.287 -0.117 0.000 0.974 194 K CB 0.763 33.311 32.500 0.080 0.000 0.962 194 K HN 0.407 nan 8.250 nan 0.000 0.474 195 P HA -0.216 nan 4.420 nan 0.000 0.215 195 P C 0.788 178.061 177.300 -0.043 0.000 1.157 195 P CA 1.260 64.228 63.100 -0.220 0.000 0.874 195 P CB 0.085 31.642 31.700 -0.240 0.000 0.790 196 H N -0.884 118.087 119.070 -0.164 0.000 2.568 196 H HA -0.009 4.539 4.556 -0.013 0.000 0.281 196 H C 1.068 176.354 175.328 -0.069 0.000 1.028 196 H CA 0.828 56.762 56.048 -0.189 0.000 1.199 196 H CB 0.203 29.701 29.762 -0.440 0.000 1.352 196 H HN 0.276 nan 8.280 nan 0.000 0.605 197 Q N -0.739 119.041 119.800 -0.033 0.000 2.247 197 Q HA 0.136 4.471 4.340 -0.008 0.000 0.211 197 Q C -0.198 175.733 176.000 -0.114 0.000 0.861 197 Q CA -0.221 55.544 55.803 -0.063 0.000 0.949 197 Q CB 1.169 29.898 28.738 -0.013 0.000 1.115 197 Q HN 0.227 nan 8.270 nan 0.000 0.507 198 C N 1.097 120.332 119.300 -0.108 0.000 2.376 198 C HA 0.656 5.111 4.460 -0.008 0.000 0.335 198 C C -0.552 174.315 174.990 -0.205 0.000 1.229 198 C CA -1.010 57.908 59.018 -0.167 0.000 1.867 198 C CB 0.683 28.329 27.740 -0.156 0.000 2.319 198 C HN 0.332 nan 8.230 nan 0.000 0.515 199 L N 6.246 127.258 121.223 -0.352 0.000 2.406 199 L HA 0.612 4.947 4.340 -0.008 0.000 0.270 199 L C -2.624 173.971 176.870 -0.458 0.000 0.982 199 L CA -1.855 52.665 54.840 -0.533 0.000 0.843 199 L CB 1.646 43.219 42.059 -0.811 0.000 1.225 199 L HN 0.446 nan 8.230 nan 0.000 0.412 200 P HA 0.368 nan 4.420 nan 0.000 0.286 200 P C -1.084 175.991 177.300 -0.375 0.000 1.269 200 P CA -0.156 62.752 63.100 -0.319 0.000 0.787 200 P CB 2.171 33.745 31.700 -0.209 0.000 0.920 204 D N 2.545 122.904 120.400 -0.068 0.000 2.411 204 D HA 0.312 4.947 4.640 -0.008 0.000 0.225 204 D C 0.722 177.005 176.300 -0.027 0.000 1.156 204 D CA -0.086 53.898 54.000 -0.028 0.000 0.874 204 D CB 1.781 42.585 40.800 0.007 0.000 1.034 204 D HN 0.317 nan 8.370 nan 0.000 0.502 205 V N 1.706 121.628 119.914 0.014 0.000 3.376 205 V HA 0.639 4.754 4.120 -0.008 0.000 0.313 205 V C 0.849 177.030 176.094 0.146 0.000 1.393 205 V CA 0.445 62.783 62.300 0.063 0.000 1.125 205 V CB -0.394 31.527 31.823 0.162 0.000 1.037 205 V HN 0.668 nan 8.190 nan 0.000 0.440 206 G N -0.399 108.450 108.800 0.083 0.000 2.384 206 G HA2 0.282 4.237 3.960 -0.008 0.000 0.668 206 G HA3 0.282 4.237 3.960 -0.008 0.000 0.668 206 G C -0.531 174.417 174.900 0.079 0.000 1.280 206 G CA -0.070 45.098 45.100 0.113 0.000 0.992 206 G HN 1.081 nan 8.290 nan 0.000 0.512 207 T N -1.249 113.342 114.554 0.062 0.000 2.923 207 T HA 0.587 4.932 4.350 -0.008 0.000 0.311 207 T C -0.625 174.053 174.700 -0.037 0.000 1.183 207 T CA 0.146 62.236 62.100 -0.017 0.000 1.020 207 T CB 1.764 70.574 68.868 -0.096 0.000 1.165 207 T HN 0.395 nan 8.240 nan 0.000 0.482 208 D N 1.950 122.317 120.400 -0.055 0.000 2.349 208 D HA 0.112 4.747 4.640 -0.008 0.000 0.214 208 D C 0.426 176.676 176.300 -0.083 0.000 1.063 208 D CA 0.040 54.008 54.000 -0.053 0.000 0.847 208 D CB 0.193 40.968 40.800 -0.042 0.000 0.933 208 D HN 0.438 nan 8.370 nan 0.000 0.513 209 N N 2.125 120.747 118.700 -0.130 0.000 2.400 209 N HA -0.069 4.666 4.740 -0.008 0.000 0.267 209 N C 1.051 176.459 175.510 -0.169 0.000 1.208 209 N CA 0.216 53.174 53.050 -0.154 0.000 0.951 209 N CB 0.735 39.097 38.487 -0.209 0.000 1.227 209 N HN -0.060 nan 8.380 nan 0.000 0.488 210 E N 2.131 122.262 120.200 -0.114 0.000 2.160 210 E HA -0.133 4.212 4.350 -0.008 0.000 0.195 210 E C 1.024 177.553 176.600 -0.118 0.000 0.991 210 E CA 1.284 57.624 56.400 -0.099 0.000 0.810 210 E CB -0.010 29.652 29.700 -0.063 0.000 0.742 210 E HN 0.648 nan 8.360 nan 0.000 0.466 211 T N 1.794 116.272 114.554 -0.125 0.000 2.674 211 T HA -0.107 4.238 4.350 -0.008 0.000 0.265 211 T C 2.186 176.779 174.700 -0.179 0.000 1.039 211 T CA 0.873 62.902 62.100 -0.118 0.000 1.150 211 T CB -0.301 68.509 68.868 -0.096 0.000 0.864 211 T HN 0.115 nan 8.240 nan 0.000 0.427 212 L N 0.538 121.572 121.223 -0.315 0.000 2.042 212 L HA -0.052 4.283 4.340 -0.008 0.000 0.210 212 L C 2.521 179.098 176.870 -0.488 0.000 1.076 212 L CA 1.154 55.653 54.840 -0.569 0.000 0.749 212 L CB -0.746 40.678 42.059 -1.058 0.000 0.893 212 L HN 0.249 nan 8.230 nan 0.000 0.432 213 L N -0.356 120.653 121.223 -0.357 0.000 2.261 213 L HA -0.231 4.104 4.340 -0.008 0.000 0.216 213 L C 2.267 179.085 176.870 -0.087 0.000 1.114 213 L CA 1.335 56.066 54.840 -0.182 0.000 0.777 213 L CB -0.365 41.625 42.059 -0.114 0.000 0.910 213 L HN 0.260 nan 8.230 nan 0.000 0.440 214 K N -1.184 119.161 120.400 -0.091 0.000 2.334 214 K HA 0.012 4.327 4.320 -0.008 0.000 0.195 214 K C 0.411 177.001 176.600 -0.017 0.000 1.045 214 K CA -0.217 56.046 56.287 -0.040 0.000 1.004 214 K CB 0.184 32.662 32.500 -0.037 0.000 0.837 214 K HN 0.014 nan 8.250 nan 0.000 0.510 215 D N 2.236 122.616 120.400 -0.033 0.000 2.412 215 D HA -0.028 4.607 4.640 -0.008 0.000 0.257 215 D C -1.475 174.873 176.300 0.079 0.000 1.217 215 D CA -1.728 52.290 54.000 0.030 0.000 0.897 215 D CB 1.163 41.978 40.800 0.025 0.000 1.132 215 D HN -0.001 nan 8.370 nan 0.000 0.493 216 P HA -0.099 nan 4.420 nan 0.000 0.226 216 P C 1.224 178.577 177.300 0.088 0.000 1.153 216 P CA 0.714 63.855 63.100 0.068 0.000 0.777 216 P CB 0.349 32.078 31.700 0.050 0.000 0.794 217 L N -2.699 118.609 121.223 0.142 0.000 2.585 217 L HA 0.156 4.491 4.340 -0.008 0.000 0.226 217 L C 1.105 178.125 176.870 0.250 0.000 1.113 217 L CA -0.577 54.365 54.840 0.170 0.000 0.876 217 L CB -0.627 41.551 42.059 0.198 0.000 1.072 217 L HN -0.111 nan 8.230 nan 0.000 0.468 218 Y N 2.435 122.778 120.300 0.073 0.000 2.721 218 Y HA -0.094 4.453 4.550 -0.006 0.000 0.329 218 Y C 1.299 177.175 175.900 -0.039 0.000 1.211 218 Y CA -0.194 57.871 58.100 -0.058 0.000 1.512 218 Y CB 0.478 38.804 38.460 -0.223 0.000 1.249 218 Y HN 0.132 nan 8.280 nan 0.000 0.549 219 I N 2.811 123.049 120.570 -0.553 0.000 3.883 219 I HA 0.441 4.606 4.170 -0.008 0.000 0.326 219 I C 0.882 176.564 176.117 -0.725 0.000 1.283 219 I CA 0.069 61.049 61.300 -0.534 0.000 1.161 219 I CB -0.250 37.507 38.000 -0.404 0.000 1.012 219 I HN 0.599 nan 8.210 nan 0.000 0.421 220 G N 1.551 109.505 108.800 -1.409 0.000 2.557 220 G HA2 0.582 4.537 3.960 -0.008 0.000 0.302 220 G HA3 0.582 4.537 3.960 -0.008 0.000 0.302 220 G C -0.450 174.225 174.900 -0.375 0.000 1.311 220 G CA -0.971 43.642 45.100 -0.811 0.000 1.030 220 G HN 0.162 nan 8.290 nan 0.000 0.509 221 L N 0.872 121.994 121.223 -0.170 0.000 2.462 221 L HA 0.173 4.508 4.340 -0.008 0.000 0.272 221 L C 0.947 177.754 176.870 -0.104 0.000 1.166 221 L CA -0.212 54.508 54.840 -0.201 0.000 0.880 221 L CB 0.528 42.348 42.059 -0.399 0.000 1.142 221 L HN 0.301 nan 8.230 nan 0.000 0.473 222 R N 4.892 125.354 120.500 -0.064 0.000 4.496 222 R HA 0.154 4.489 4.340 -0.008 0.000 0.211 222 R C -0.411 175.934 176.300 0.076 0.000 1.738 222 R CA -0.009 56.116 56.100 0.042 0.000 1.528 222 R CB -0.837 29.496 30.300 0.056 0.000 1.414 222 R HN 0.748 nan 8.270 nan 0.000 0.812 223 H N -1.845 117.270 119.070 0.076 0.000 3.042 223 H HA 0.344 4.896 4.556 -0.008 0.000 0.346 223 H C -0.784 174.563 175.328 0.032 0.000 1.294 223 H CA -1.198 54.881 56.048 0.051 0.000 1.141 223 H CB 1.155 30.963 29.762 0.076 0.000 1.872 223 H HN -0.218 nan 8.280 nan 0.000 0.541 224 K N 1.864 122.401 120.400 0.229 0.000 2.397 224 K HA 0.088 4.403 4.320 -0.008 0.000 0.265 224 K C 0.321 177.027 176.600 0.178 0.000 0.982 224 K CA -0.207 56.155 56.287 0.126 0.000 0.931 224 K CB 0.649 33.172 32.500 0.038 0.000 0.943 224 K HN 0.566 nan 8.250 nan 0.000 0.501 225 R N 1.173 121.733 120.500 0.099 0.000 2.585 225 R HA 0.066 4.401 4.340 -0.008 0.000 0.275 225 R C 0.364 176.700 176.300 0.059 0.000 1.018 225 R CA -0.190 55.967 56.100 0.095 0.000 1.072 225 R CB 0.194 30.514 30.300 0.032 0.000 0.953 225 R HN 0.333 nan 8.270 nan 0.000 0.419 226 I N 3.958 124.581 120.570 0.088 0.000 2.342 226 I HA 0.227 4.393 4.170 -0.008 0.000 0.291 226 I C 0.896 177.065 176.117 0.087 0.000 1.010 226 I CA 0.081 61.412 61.300 0.052 0.000 1.308 226 I CB 0.987 39.014 38.000 0.044 0.000 1.400 226 I HN 0.554 nan 8.210 nan 0.000 0.488 227 R N 2.680 123.198 120.500 0.029 0.000 3.029 227 R HA 0.795 5.130 4.340 -0.008 0.000 0.239 227 R C 0.245 176.570 176.300 0.041 0.000 1.351 227 R CA -0.479 55.610 56.100 -0.018 0.000 1.052 227 R CB 1.421 31.664 30.300 -0.094 0.000 1.354 227 R HN 0.805 nan 8.270 nan 0.000 0.499 228 G N 0.592 109.407 108.800 0.025 0.000 2.527 228 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.227 228 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.227 228 G C 0.503 175.469 174.900 0.111 0.000 1.291 228 G CA 0.489 45.621 45.100 0.053 0.000 0.904 228 G HN 0.559 nan 8.290 nan 0.000 0.577 229 Q N -0.104 119.746 119.800 0.084 0.000 2.077 229 Q HA 0.029 4.364 4.340 -0.008 0.000 0.206 229 Q C 3.091 179.156 176.000 0.109 0.000 0.989 229 Q CA 3.983 59.840 55.803 0.089 0.000 0.853 229 Q CB -0.920 27.854 28.738 0.061 0.000 0.907 229 Q HN 1.678 nan 8.270 nan 0.000 0.418 230 A N -0.620 122.261 122.820 0.101 0.000 1.892 230 A HA -0.251 4.064 4.320 -0.008 0.000 0.218 230 A C 2.076 179.734 177.584 0.122 0.000 1.188 230 A CA 1.776 53.870 52.037 0.094 0.000 0.631 230 A CB -1.334 17.713 19.000 0.077 0.000 0.822 230 A HN 0.671 nan 8.150 nan 0.000 0.447 231 Y N 0.965 121.289 120.300 0.040 0.000 2.128 231 Y HA -0.261 4.285 4.550 -0.007 0.000 0.284 231 Y C 2.075 178.026 175.900 0.086 0.000 1.154 231 Y CA 2.223 60.356 58.100 0.056 0.000 1.149 231 Y CB -0.164 38.329 38.460 0.054 0.000 0.976 231 Y HN 0.366 nan 8.280 nan 0.000 0.505 232 D N 0.112 120.682 120.400 0.283 0.000 2.117 232 D HA -0.188 4.447 4.640 -0.008 0.000 0.197 232 D C 1.713 178.090 176.300 0.127 0.000 0.987 232 D CA 1.642 55.766 54.000 0.207 0.000 0.829 232 D CB -0.368 40.546 40.800 0.190 0.000 0.961 232 D HN 0.505 nan 8.370 nan 0.000 0.460 233 D N 0.470 120.929 120.400 0.099 0.000 2.144 233 D HA -0.128 4.508 4.640 -0.008 0.000 0.199 233 D C 2.256 178.589 176.300 0.055 0.000 0.984 233 D CA 0.289 54.336 54.000 0.078 0.000 0.834 233 D CB -0.223 40.613 40.800 0.061 0.000 0.955 233 D HN 0.145 nan 8.370 nan 0.000 0.465 234 L N 0.980 122.211 121.223 0.013 0.000 2.017 234 L HA -0.145 4.190 4.340 -0.008 0.000 0.208 234 L C 2.119 178.993 176.870 0.007 0.000 1.073 234 L CA 1.343 56.170 54.840 -0.020 0.000 0.745 234 L CB -0.525 41.472 42.059 -0.103 0.000 0.894 234 L HN -0.008 nan 8.230 nan 0.000 0.432 235 L N -0.694 120.521 121.223 -0.013 0.000 2.093 235 L HA -0.179 4.156 4.340 -0.008 0.000 0.208 235 L C 2.285 179.282 176.870 0.213 0.000 1.085 235 L CA 1.520 56.435 54.840 0.124 0.000 0.755 235 L CB -1.450 40.703 42.059 0.158 0.000 0.904 235 L HN 0.343 nan 8.230 nan 0.000 0.435 236 D N -0.196 120.325 120.400 0.201 0.000 2.084 236 D HA -0.231 4.404 4.640 -0.008 0.000 0.194 236 D C 2.035 178.355 176.300 0.034 0.000 0.990 236 D CA 1.297 55.391 54.000 0.157 0.000 0.826 236 D CB 0.042 40.950 40.800 0.180 0.000 0.971 236 D HN 0.387 nan 8.370 nan 0.000 0.453 237 E N -0.527 119.704 120.200 0.051 0.000 2.085 237 E HA -0.191 4.154 4.350 -0.008 0.000 0.194 237 E C 0.983 177.581 176.600 -0.003 0.000 0.994 237 E CA 0.219 56.629 56.400 0.017 0.000 0.801 237 E CB -0.160 29.557 29.700 0.028 0.000 0.743 237 E HN 0.115 nan 8.360 nan 0.000 0.453 241 A N 1.837 124.512 122.820 -0.241 0.000 1.877 241 A HA -0.081 4.234 4.320 -0.008 0.000 0.216 241 A C 2.261 179.645 177.584 -0.334 0.000 1.186 241 A CA 2.139 54.035 52.037 -0.235 0.000 0.620 241 A CB -0.811 18.081 19.000 -0.180 0.000 0.822 241 A HN 0.121 nan 8.150 nan 0.000 0.443 242 V N 0.641 120.276 119.914 -0.464 0.000 2.343 242 V HA -0.244 3.871 4.120 -0.008 0.000 0.247 242 V C 2.931 178.860 176.094 -0.274 0.000 1.051 242 V CA 2.480 64.526 62.300 -0.423 0.000 1.036 242 V CB -1.496 29.938 31.823 -0.648 0.000 0.654 242 V HN 0.840 nan 8.190 nan 0.000 0.451 243 T N -3.386 111.001 114.554 -0.279 0.000 2.985 243 T HA -0.080 4.265 4.350 -0.008 0.000 0.266 243 T C 1.972 176.614 174.700 -0.096 0.000 1.076 243 T CA 1.299 63.321 62.100 -0.130 0.000 1.135 243 T CB -0.188 68.639 68.868 -0.068 0.000 0.890 243 T HN 0.353 nan 8.240 nan 0.000 0.480 244 S N 1.163 116.780 115.700 -0.138 0.000 2.368 244 S HA -0.003 4.462 4.470 -0.008 0.000 0.224 244 S C 2.142 176.649 174.600 -0.155 0.000 1.029 244 S CA 1.077 59.212 58.200 -0.110 0.000 0.988 244 S CB -0.277 62.857 63.200 -0.109 0.000 0.838 244 S HN 0.563 nan 8.310 nan 0.000 0.462 245 R N -0.284 120.042 120.500 -0.291 0.000 2.055 245 R HA 0.006 4.341 4.340 -0.008 0.000 0.226 245 R C 1.616 177.689 176.300 -0.377 0.000 1.135 245 R CA 1.280 57.127 56.100 -0.423 0.000 0.959 245 R CB -0.238 29.613 30.300 -0.749 0.000 0.854 245 R HN 0.484 nan 8.270 nan 0.000 0.431 246 Y N -0.425 119.832 120.300 -0.072 0.000 2.510 246 Y HA 0.292 4.836 4.550 -0.011 0.000 0.273 246 Y C 1.078 176.954 175.900 -0.040 0.000 1.119 246 Y CA 0.010 58.076 58.100 -0.058 0.000 1.286 246 Y CB 0.881 39.285 38.460 -0.092 0.000 1.061 246 Y HN 0.432 nan 8.280 nan 0.000 0.542 250 C N 3.263 122.580 119.300 0.027 0.000 2.633 250 C HA 0.212 4.668 4.460 -0.008 0.000 0.415 250 C C 1.080 176.074 174.990 0.008 0.000 1.393 250 C CA -0.152 58.871 59.018 0.008 0.000 1.700 250 C CB -1.215 26.529 27.740 0.006 0.000 2.541 250 C HN 0.240 nan 8.230 nan 0.000 0.603 251 L N 8.087 129.324 121.223 0.022 0.000 2.313 251 L HA 0.459 4.794 4.340 -0.008 0.000 0.282 251 L C -0.319 176.565 176.870 0.023 0.000 1.092 251 L CA 0.026 54.911 54.840 0.076 0.000 0.831 251 L CB 0.374 42.517 42.059 0.139 0.000 1.159 251 L HN 0.654 nan 8.230 nan 0.000 0.442 252 I N 5.459 126.037 120.570 0.013 0.000 2.355 252 I HA 0.260 4.425 4.170 -0.008 0.000 0.288 252 I C -0.232 175.785 176.117 -0.167 0.000 0.999 252 I CA -0.389 60.833 61.300 -0.131 0.000 1.163 252 I CB 1.753 39.626 38.000 -0.211 0.000 1.316 252 I HN 0.590 nan 8.210 nan 0.000 0.454 253 Q N 6.611 126.244 119.800 -0.279 0.000 2.372 253 Q HA 0.416 4.751 4.340 -0.008 0.000 0.259 253 Q C -1.403 174.343 176.000 -0.423 0.000 0.993 253 Q CA -0.688 54.842 55.803 -0.455 0.000 0.854 253 Q CB 1.001 29.523 28.738 -0.360 0.000 1.231 253 Q HN 0.458 nan 8.270 nan 0.000 0.462 254 F N 2.480 122.224 119.950 -0.344 0.000 2.456 254 F HA 0.245 4.769 4.527 -0.006 0.000 0.358 254 F C 0.725 176.446 175.800 -0.132 0.000 1.095 254 F CA 0.253 58.116 58.000 -0.228 0.000 1.216 254 F CB 0.904 39.657 39.000 -0.412 0.000 1.125 254 F HN 0.401 nan 8.300 nan 0.000 0.549 255 E N 2.221 122.565 120.200 0.239 0.000 2.275 255 E HA 0.170 4.515 4.350 -0.008 0.000 0.270 255 E C -1.045 175.698 176.600 0.238 0.000 0.882 255 E CA -0.675 55.814 56.400 0.148 0.000 0.758 255 E CB 1.646 31.332 29.700 -0.024 0.000 1.195 255 E HN 0.487 nan 8.360 nan 0.000 0.419 256 D N 1.795 122.293 120.400 0.162 0.000 2.735 256 D HA -0.230 4.405 4.640 -0.008 0.000 0.235 256 D C -0.653 175.695 176.300 0.080 0.000 1.175 256 D CA 1.029 55.085 54.000 0.093 0.000 0.683 256 D CB -1.449 39.345 40.800 -0.010 0.000 1.008 256 D HN 0.198 nan 8.370 nan 0.000 0.416 257 F N 0.238 120.199 119.950 0.018 0.000 2.450 257 F HA 0.647 5.169 4.527 -0.009 0.000 0.328 257 F C 1.228 177.039 175.800 0.019 0.000 1.068 257 F CA -0.708 57.316 58.000 0.040 0.000 1.007 257 F CB 0.843 39.886 39.000 0.072 0.000 1.251 257 F HN 0.047 nan 8.300 nan 0.000 0.492 258 A N 1.794 124.726 122.820 0.186 0.000 2.406 258 A HA 0.137 4.452 4.320 -0.008 0.000 0.243 258 A C 1.246 178.914 177.584 0.139 0.000 1.082 258 A CA 0.143 52.245 52.037 0.107 0.000 0.786 258 A CB -0.169 18.857 19.000 0.044 0.000 1.029 258 A HN 0.959 nan 8.150 nan 0.000 0.495 259 N N 1.056 119.833 118.700 0.128 0.000 2.055 259 N HA -0.275 4.460 4.740 -0.008 0.000 0.200 259 N C 1.813 177.472 175.510 0.248 0.000 1.037 259 N CA 3.338 56.510 53.050 0.204 0.000 0.881 259 N CB -0.345 38.228 38.487 0.143 0.000 1.075 259 N HN 0.775 nan 8.380 nan 0.000 0.470 260 A N 0.495 123.389 122.820 0.124 0.000 1.849 260 A HA -0.257 4.059 4.320 -0.008 0.000 0.217 260 A C 2.076 179.717 177.584 0.095 0.000 1.202 260 A CA 2.087 54.174 52.037 0.085 0.000 0.629 260 A CB -1.179 17.826 19.000 0.009 0.000 0.834 260 A HN 0.561 nan 8.150 nan 0.000 0.447 261 N N 0.354 119.094 118.700 0.066 0.000 2.094 261 N HA -0.202 4.534 4.740 -0.008 0.000 0.191 261 N C 1.948 177.457 175.510 -0.002 0.000 1.023 261 N CA 1.712 54.807 53.050 0.075 0.000 0.857 261 N CB -0.701 37.899 38.487 0.188 0.000 1.013 261 N HN 0.527 nan 8.380 nan 0.000 0.426 262 A N 1.020 123.851 122.820 0.018 0.000 1.859 262 A HA -0.159 4.156 4.320 -0.008 0.000 0.217 262 A C 2.144 179.555 177.584 -0.290 0.000 1.198 262 A CA 1.420 53.344 52.037 -0.188 0.000 0.629 262 A CB -1.125 17.792 19.000 -0.139 0.000 0.830 262 A HN 0.208 nan 8.150 nan 0.000 0.446 263 F N 0.468 120.351 119.950 -0.113 0.000 2.102 263 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 263 F C 2.690 178.421 175.800 -0.115 0.000 1.105 263 F CA 1.950 59.891 58.000 -0.097 0.000 1.239 263 F CB -0.369 38.594 39.000 -0.061 0.000 0.991 263 F HN 0.307 nan 8.300 nan 0.000 0.474 264 R N 0.697 121.236 120.500 0.065 0.000 2.081 264 R HA -0.150 4.185 4.340 -0.008 0.000 0.235 264 R C 2.028 178.225 176.300 -0.171 0.000 1.131 264 R CA 1.767 57.850 56.100 -0.028 0.000 0.960 264 R CB -1.294 28.986 30.300 -0.033 0.000 0.856 264 R HN 0.314 nan 8.270 nan 0.000 0.436 265 L N 0.798 121.835 121.223 -0.311 0.000 2.083 265 L HA -0.148 4.187 4.340 -0.008 0.000 0.209 265 L C 2.588 179.082 176.870 -0.627 0.000 1.083 265 L CA 0.684 55.159 54.840 -0.609 0.000 0.752 265 L CB -0.475 41.119 42.059 -0.775 0.000 0.899 265 L HN 0.202 nan 8.230 nan 0.000 0.433 266 L N -0.767 120.176 121.223 -0.466 0.000 1.994 266 L HA -0.260 4.075 4.340 -0.008 0.000 0.208 266 L C 2.662 179.459 176.870 -0.122 0.000 1.071 266 L CA 1.904 56.574 54.840 -0.282 0.000 0.745 266 L CB -1.002 40.922 42.059 -0.225 0.000 0.892 266 L HN 0.249 nan 8.230 nan 0.000 0.431 267 H N -0.027 118.960 119.070 -0.138 0.000 2.421 267 H HA -0.204 4.347 4.556 -0.008 0.000 0.298 267 H C 2.171 177.437 175.328 -0.103 0.000 1.087 267 H CA 1.972 57.977 56.048 -0.072 0.000 1.330 267 H CB 0.315 30.056 29.762 -0.035 0.000 1.388 267 H HN 0.433 nan 8.280 nan 0.000 0.526 268 K N -0.428 119.889 120.400 -0.138 0.000 2.155 268 K HA -0.101 4.214 4.320 -0.008 0.000 0.203 268 K C 1.266 177.808 176.600 -0.098 0.000 1.052 268 K CA 1.184 57.341 56.287 -0.217 0.000 0.948 268 K CB 0.063 32.273 32.500 -0.484 0.000 0.728 268 K HN 0.346 nan 8.250 nan 0.000 0.448 269 Y N -0.938 119.398 120.300 0.059 0.000 2.498 269 Y HA 0.176 4.721 4.550 -0.007 0.000 0.259 269 Y C 2.118 178.100 175.900 0.136 0.000 1.086 269 Y CA -0.542 57.666 58.100 0.181 0.000 1.287 269 Y CB 0.225 38.894 38.460 0.349 0.000 1.146 269 Y HN -0.039 nan 8.280 nan 0.000 0.523 270 R N 1.497 122.105 120.500 0.179 0.000 2.165 270 R HA -0.244 4.091 4.340 -0.008 0.000 0.254 270 R C 0.930 177.268 176.300 0.063 0.000 1.153 270 R CA 2.391 58.571 56.100 0.134 0.000 0.971 270 R CB -0.183 30.129 30.300 0.019 0.000 0.878 270 R HN 0.380 nan 8.270 nan 0.000 0.449 271 N N -0.296 118.339 118.700 -0.108 0.000 2.325 271 N HA -0.057 4.678 4.740 -0.008 0.000 0.182 271 N C 1.298 176.448 175.510 -0.600 0.000 1.088 271 N CA 0.433 53.248 53.050 -0.391 0.000 0.879 271 N CB 0.290 38.596 38.487 -0.300 0.000 0.983 271 N HN 0.326 nan 8.380 nan 0.000 0.471 272 K N -0.119 120.135 120.400 -0.243 0.000 2.128 272 K HA 0.049 4.364 4.320 -0.008 0.000 0.202 272 K C -0.089 176.376 176.600 -0.225 0.000 1.050 272 K CA 0.720 56.811 56.287 -0.325 0.000 0.966 272 K CB 0.325 32.572 32.500 -0.422 0.000 0.759 272 K HN -0.017 nan 8.250 nan 0.000 0.454 273 Y N -1.196 119.275 120.300 0.285 0.000 2.659 273 Y HA 0.297 4.843 4.550 -0.007 0.000 0.333 273 Y C -0.454 175.625 175.900 0.298 0.000 1.064 273 Y CA -1.486 56.762 58.100 0.246 0.000 1.141 273 Y CB 1.128 39.647 38.460 0.097 0.000 1.316 273 Y HN -0.135 nan 8.280 nan 0.000 0.509 274 C N 2.271 121.753 119.300 0.304 0.000 2.311 274 C HA 0.582 5.037 4.460 -0.008 0.000 0.357 274 C C 0.072 175.222 174.990 0.266 0.000 1.086 274 C CA 0.367 59.498 59.018 0.189 0.000 1.486 274 C CB -2.271 25.507 27.740 0.063 0.000 1.974 274 C HN 0.716 nan 8.230 nan 0.000 0.508 275 T N 4.633 119.403 114.554 0.360 0.000 2.853 275 T HA 0.767 5.112 4.350 -0.008 0.000 0.311 275 T C -1.161 173.847 174.700 0.513 0.000 1.307 275 T CA -0.357 61.983 62.100 0.400 0.000 1.019 275 T CB 1.289 70.420 68.868 0.438 0.000 1.264 275 T HN 0.999 nan 8.240 nan 0.000 0.497 276 F N 1.570 121.715 119.950 0.325 0.000 2.713 276 F HA 0.655 5.177 4.527 -0.008 0.000 0.311 276 F C -1.533 174.434 175.800 0.277 0.000 1.141 276 F CA -1.128 57.053 58.000 0.302 0.000 0.939 276 F CB 1.307 40.569 39.000 0.437 0.000 1.325 276 F HN 0.493 nan 8.300 nan 0.000 0.453 277 N N 2.079 120.827 118.700 0.080 0.000 2.424 277 N HA 0.146 4.882 4.740 -0.008 0.000 0.271 277 N C -0.167 175.336 175.510 -0.011 0.000 0.985 277 N CA -0.112 52.876 53.050 -0.103 0.000 0.921 277 N CB 1.648 40.040 38.487 -0.158 0.000 1.149 277 N HN 0.955 nan 8.380 nan 0.000 0.492 278 D N 2.498 122.831 120.400 -0.112 0.000 2.117 278 D HA -0.126 4.509 4.640 -0.008 0.000 0.197 278 D C 0.720 177.103 176.300 0.138 0.000 0.987 278 D CA 1.356 55.461 54.000 0.175 0.000 0.829 278 D CB 0.320 41.162 40.800 0.070 0.000 0.961 278 D HN 0.570 nan 8.370 nan 0.000 0.460 279 D N -0.435 119.993 120.400 0.047 0.000 2.178 279 D HA -0.089 4.546 4.640 -0.008 0.000 0.202 279 D C 2.178 178.466 176.300 -0.020 0.000 0.974 279 D CA 0.628 54.648 54.000 0.032 0.000 0.841 279 D CB 0.259 41.071 40.800 0.020 0.000 0.953 279 D HN 0.385 nan 8.370 nan 0.000 0.478 280 I N 0.296 120.802 120.570 -0.106 0.000 2.556 280 I HA -0.148 4.017 4.170 -0.008 0.000 0.251 280 I C 2.279 178.299 176.117 -0.162 0.000 1.105 280 I CA 0.658 61.851 61.300 -0.177 0.000 1.436 280 I CB 0.097 37.861 38.000 -0.392 0.000 1.139 280 I HN -0.155 nan 8.210 nan 0.000 0.438 281 Q N 0.222 119.884 119.800 -0.229 0.000 2.304 281 Q HA 0.087 4.422 4.340 -0.008 0.000 0.204 281 Q C 2.276 177.932 176.000 -0.574 0.000 0.936 281 Q CA 0.978 56.420 55.803 -0.602 0.000 0.878 281 Q CB -0.172 27.902 28.738 -1.108 0.000 0.983 281 Q HN 0.503 nan 8.270 nan 0.000 0.516 282 G N 0.614 109.342 108.800 -0.120 0.000 2.422 282 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.218 282 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.218 282 G C 1.350 176.343 174.900 0.155 0.000 1.146 282 G CA 1.436 46.644 45.100 0.180 0.000 0.769 282 G HN 0.247 nan 8.290 nan 0.000 0.547 283 T N 1.762 116.383 114.554 0.111 0.000 2.737 283 T HA 0.072 4.417 4.350 -0.008 0.000 0.265 283 T C 2.848 177.618 174.700 0.117 0.000 1.038 283 T CA 1.389 63.564 62.100 0.124 0.000 1.144 283 T CB -0.467 68.468 68.868 0.111 0.000 0.866 283 T HN 0.353 nan 8.240 nan 0.000 0.434 284 A N 1.435 124.294 122.820 0.064 0.000 1.892 284 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 284 A C 2.592 180.251 177.584 0.125 0.000 1.188 284 A CA 2.333 54.422 52.037 0.086 0.000 0.631 284 A CB -1.291 17.715 19.000 0.011 0.000 0.822 284 A HN 0.438 nan 8.150 nan 0.000 0.447 285 S N -1.172 114.597 115.700 0.116 0.000 2.353 285 S HA -0.162 4.303 4.470 -0.008 0.000 0.222 285 S C 1.980 176.688 174.600 0.181 0.000 1.035 285 S CA 1.803 60.117 58.200 0.191 0.000 1.025 285 S CB -0.595 62.786 63.200 0.303 0.000 0.902 285 S HN 0.621 nan 8.310 nan 0.000 0.440 286 V N 1.530 121.546 119.914 0.170 0.000 2.427 286 V HA 0.009 4.125 4.120 -0.008 0.000 0.248 286 V C 2.461 178.691 176.094 0.227 0.000 1.051 286 V CA 1.943 64.338 62.300 0.159 0.000 1.048 286 V CB -1.001 30.860 31.823 0.064 0.000 0.666 286 V HN 0.565 nan 8.190 nan 0.000 0.456 287 A N -0.317 122.632 122.820 0.216 0.000 1.877 287 A HA -0.143 4.172 4.320 -0.008 0.000 0.216 287 A C 2.316 180.096 177.584 0.326 0.000 1.186 287 A CA 2.261 54.483 52.037 0.308 0.000 0.620 287 A CB -0.869 18.324 19.000 0.322 0.000 0.822 287 A HN 0.456 nan 8.150 nan 0.000 0.443 288 V N -0.050 120.001 119.914 0.227 0.000 2.490 288 V HA -0.220 3.895 4.120 -0.008 0.000 0.250 288 V C 3.007 179.178 176.094 0.128 0.000 1.061 288 V CA 1.737 64.135 62.300 0.164 0.000 1.064 288 V CB -1.296 30.609 31.823 0.138 0.000 0.670 288 V HN 0.618 nan 8.190 nan 0.000 0.461 289 A N 0.798 123.706 122.820 0.147 0.000 1.908 289 A HA -0.119 4.196 4.320 -0.008 0.000 0.218 289 A C 2.433 179.998 177.584 -0.033 0.000 1.181 289 A CA 2.039 54.129 52.037 0.089 0.000 0.627 289 A CB -1.202 17.892 19.000 0.157 0.000 0.818 289 A HN 0.520 nan 8.150 nan 0.000 0.445 290 G N -0.270 108.521 108.800 -0.016 0.000 2.402 290 G HA2 -0.133 3.822 3.960 -0.008 0.000 0.216 290 G HA3 -0.133 3.822 3.960 -0.008 0.000 0.216 290 G C 1.554 176.465 174.900 0.018 0.000 1.162 290 G CA 0.992 45.932 45.100 -0.267 0.000 0.777 290 G HN 0.432 nan 8.290 nan 0.000 0.539 291 L N -0.445 120.855 121.223 0.128 0.000 2.017 291 L HA -0.037 4.298 4.340 -0.008 0.000 0.208 291 L C 2.802 179.632 176.870 -0.068 0.000 1.073 291 L CA 0.331 55.156 54.840 -0.026 0.000 0.745 291 L CB -0.542 41.468 42.059 -0.081 0.000 0.894 291 L HN 0.123 nan 8.230 nan 0.000 0.432 292 L N 0.232 121.434 121.223 -0.034 0.000 2.043 292 L HA -0.216 4.119 4.340 -0.008 0.000 0.212 292 L C 2.762 179.603 176.870 -0.047 0.000 1.075 292 L CA 2.147 56.968 54.840 -0.031 0.000 0.752 292 L CB -1.059 40.995 42.059 -0.008 0.000 0.891 292 L HN 0.200 nan 8.230 nan 0.000 0.432 293 A N -1.121 121.649 122.820 -0.082 0.000 1.898 293 A HA -0.089 4.227 4.320 -0.008 0.000 0.216 293 A C 2.460 180.005 177.584 -0.065 0.000 1.181 293 A CA 1.544 53.523 52.037 -0.097 0.000 0.620 293 A CB -0.947 17.939 19.000 -0.191 0.000 0.819 293 A HN 0.397 nan 8.150 nan 0.000 0.442 294 A N -0.000 122.783 122.820 -0.061 0.000 1.978 294 A HA -0.099 4.217 4.320 -0.008 0.000 0.220 294 A C 2.053 179.631 177.584 -0.010 0.000 1.170 294 A CA 1.486 53.507 52.037 -0.026 0.000 0.636 294 A CB -0.689 18.292 19.000 -0.031 0.000 0.810 294 A HN 0.504 nan 8.150 nan 0.000 0.448 295 L N -1.304 119.906 121.223 -0.021 0.000 2.261 295 L HA -0.196 4.139 4.340 -0.008 0.000 0.216 295 L C 2.568 179.458 176.870 0.032 0.000 1.114 295 L CA 1.318 56.173 54.840 0.025 0.000 0.777 295 L CB -0.481 41.590 42.059 0.021 0.000 0.910 295 L HN 0.396 nan 8.230 nan 0.000 0.440 296 R N -0.366 120.141 120.500 0.012 0.000 2.276 296 R HA 0.043 4.378 4.340 -0.008 0.000 0.203 296 R C 1.882 178.194 176.300 0.019 0.000 1.017 296 R CA 0.683 56.791 56.100 0.013 0.000 1.010 296 R CB 0.101 30.401 30.300 0.002 0.000 0.900 296 R HN 0.409 nan 8.270 nan 0.000 0.469 297 I N -0.814 119.771 120.570 0.026 0.000 3.339 297 I HA -0.073 4.092 4.170 -0.008 0.000 0.285 297 I C 1.788 177.930 176.117 0.041 0.000 1.201 297 I CA 0.751 62.070 61.300 0.031 0.000 1.434 297 I CB 0.234 38.256 38.000 0.037 0.000 1.152 297 I HN 0.105 nan 8.210 nan 0.000 0.443 298 T N -2.559 112.031 114.554 0.059 0.000 3.100 298 T HA 0.072 4.417 4.350 -0.008 0.000 0.253 298 T C 0.871 175.604 174.700 0.055 0.000 1.118 298 T CA -0.146 61.998 62.100 0.073 0.000 1.058 298 T CB -0.018 68.939 68.868 0.148 0.000 0.953 298 T HN 0.055 nan 8.240 nan 0.000 0.515 299 K N 2.002 122.431 120.400 0.048 0.000 3.077 299 K HA -0.160 4.156 4.320 -0.008 0.000 0.264 299 K C -0.401 176.221 176.600 0.036 0.000 1.008 299 K CA 1.059 57.367 56.287 0.035 0.000 0.740 299 K CB -2.086 30.427 32.500 0.022 0.000 1.273 299 K HN 0.885 nan 8.250 nan 0.000 0.477 300 N N -1.196 117.541 118.700 0.062 0.000 3.418 300 N HA 0.472 5.207 4.740 -0.008 0.000 0.316 300 N C -0.656 174.911 175.510 0.095 0.000 1.601 300 N CA -0.945 52.139 53.050 0.057 0.000 0.805 300 N CB 0.732 39.226 38.487 0.012 0.000 1.873 300 N HN -0.003 nan 8.380 nan 0.000 0.615 301 R N -0.698 119.858 120.500 0.094 0.000 2.668 301 R HA 0.416 4.751 4.340 -0.008 0.000 0.279 301 R C 0.685 177.103 176.300 0.198 0.000 0.976 301 R CA -0.902 55.262 56.100 0.108 0.000 0.978 301 R CB 1.212 31.553 30.300 0.068 0.000 1.133 301 R HN 0.464 nan 8.270 nan 0.000 0.484 302 L N 1.570 122.880 121.223 0.145 0.000 2.127 302 L HA -0.157 4.178 4.340 -0.008 0.000 0.211 302 L C 1.580 178.565 176.870 0.193 0.000 1.089 302 L CA 1.990 56.917 54.840 0.145 0.000 0.757 302 L CB -0.330 41.755 42.059 0.043 0.000 0.899 302 L HN 0.798 nan 8.230 nan 0.000 0.434 303 S N -2.228 113.551 115.700 0.131 0.000 2.603 303 S HA -0.036 4.429 4.470 -0.008 0.000 0.229 303 S C 1.218 175.873 174.600 0.091 0.000 0.972 303 S CA 0.613 58.874 58.200 0.103 0.000 0.935 303 S CB -0.474 62.767 63.200 0.069 0.000 0.769 303 S HN 0.474 nan 8.310 nan 0.000 0.536 304 D N 0.610 121.069 120.400 0.098 0.000 2.354 304 D HA 0.141 4.776 4.640 -0.008 0.000 0.209 304 D C 0.138 176.384 176.300 -0.090 0.000 1.015 304 D CA 0.365 54.358 54.000 -0.012 0.000 0.867 304 D CB -0.035 40.721 40.800 -0.074 0.000 0.933 304 D HN 0.486 nan 8.370 nan 0.000 0.520 305 H N -0.367 118.715 119.070 0.021 0.000 2.544 305 H HA 0.407 4.959 4.556 -0.008 0.000 0.365 305 H C 0.067 175.422 175.328 0.045 0.000 1.268 305 H CA 0.286 56.344 56.048 0.017 0.000 1.400 305 H CB 0.900 30.657 29.762 -0.008 0.000 1.538 305 H HN -0.317 nan 8.280 nan 0.000 0.597 306 T N 1.773 116.429 114.554 0.170 0.000 2.906 306 T HA 0.324 4.669 4.350 -0.008 0.000 0.302 306 T C -0.857 173.936 174.700 0.154 0.000 1.002 306 T CA -0.712 61.496 62.100 0.181 0.000 0.988 306 T CB 0.518 69.475 68.868 0.148 0.000 0.972 306 T HN 0.219 nan 8.240 nan 0.000 0.447 307 V N 4.508 124.522 119.914 0.167 0.000 2.439 307 V HA 0.558 4.673 4.120 -0.008 0.000 0.282 307 V C -0.306 175.851 176.094 0.106 0.000 1.039 307 V CA -0.841 61.479 62.300 0.034 0.000 0.913 307 V CB 1.389 33.186 31.823 -0.044 0.000 0.983 307 V HN 0.685 nan 8.190 nan 0.000 0.460 308 L N 5.851 127.053 121.223 -0.035 0.000 2.325 308 L HA 0.651 4.986 4.340 -0.008 0.000 0.281 308 L C -1.057 175.781 176.870 -0.053 0.000 1.004 308 L CA 0.043 54.920 54.840 0.062 0.000 0.823 308 L CB 1.148 43.220 42.059 0.021 0.000 1.236 308 L HN 0.447 nan 8.230 nan 0.000 0.415 309 F N 3.463 123.470 119.950 0.095 0.000 2.415 309 F HA 0.431 4.953 4.527 -0.008 0.000 0.348 309 F C 0.522 176.392 175.800 0.117 0.000 1.119 309 F CA -0.170 57.885 58.000 0.090 0.000 1.069 309 F CB 1.410 40.424 39.000 0.023 0.000 1.124 309 F HN 0.440 nan 8.300 nan 0.000 0.472 310 Q N 3.357 123.362 119.800 0.341 0.000 2.421 310 Q HA 0.534 4.869 4.340 -0.008 0.000 0.242 310 Q C -0.196 175.940 176.000 0.227 0.000 1.024 310 Q CA -0.196 55.768 55.803 0.268 0.000 0.891 310 Q CB 0.905 29.825 28.738 0.303 0.000 1.222 310 Q HN 0.989 nan 8.270 nan 0.000 0.483 311 G N 1.717 110.622 108.800 0.175 0.000 2.428 311 G HA2 0.187 4.143 3.960 -0.008 0.000 0.681 311 G HA3 0.187 4.143 3.960 -0.008 0.000 0.681 311 G C -0.960 173.981 174.900 0.069 0.000 1.340 311 G CA -0.345 44.825 45.100 0.116 0.000 0.915 311 G HN 0.645 nan 8.290 nan 0.000 0.645 312 A N 0.108 122.934 122.820 0.009 0.000 2.897 312 A HA 0.819 5.134 4.320 -0.008 0.000 0.230 312 A C 0.868 178.419 177.584 -0.056 0.000 0.896 312 A CA 1.044 53.039 52.037 -0.069 0.000 1.114 312 A CB -0.052 18.919 19.000 -0.049 0.000 1.230 312 A HN 2.235 nan 8.150 nan 0.000 0.481 313 G N -0.666 108.131 108.800 -0.005 0.000 3.039 313 G HA2 0.443 4.398 3.960 -0.008 0.000 0.159 313 G HA3 0.443 4.398 3.960 -0.008 0.000 0.159 313 G C 0.580 175.593 174.900 0.189 0.000 1.284 313 G CA 0.196 45.339 45.100 0.072 0.000 0.996 313 G HN 0.247 nan 8.290 nan 0.000 0.592 314 E N -0.158 120.224 120.200 0.303 0.000 2.068 314 E HA -0.274 4.072 4.350 -0.008 0.000 0.207 314 E C 2.769 179.439 176.600 0.116 0.000 1.032 314 E CA 1.558 58.111 56.400 0.256 0.000 0.839 314 E CB -0.286 29.447 29.700 0.054 0.000 0.758 314 E HN 0.370 nan 8.360 nan 0.000 0.457 315 A N 1.373 124.239 122.820 0.076 0.000 1.877 315 A HA -0.087 4.228 4.320 -0.008 0.000 0.216 315 A C 2.408 179.994 177.584 0.004 0.000 1.186 315 A CA 1.838 53.914 52.037 0.065 0.000 0.620 315 A CB -0.735 18.329 19.000 0.107 0.000 0.822 315 A HN 0.307 nan 8.150 nan 0.000 0.443 316 A N -0.183 122.582 122.820 -0.091 0.000 1.858 316 A HA -0.059 4.257 4.320 -0.008 0.000 0.216 316 A C 2.167 179.350 177.584 -0.667 0.000 1.190 316 A CA 1.560 53.276 52.037 -0.535 0.000 0.617 316 A CB -0.746 17.979 19.000 -0.457 0.000 0.827 316 A HN 0.463 nan 8.150 nan 0.000 0.443 317 L N -0.681 120.363 121.223 -0.300 0.000 2.131 317 L HA -0.118 4.217 4.340 -0.008 0.000 0.210 317 L C 2.726 179.575 176.870 -0.035 0.000 1.092 317 L CA 0.943 55.679 54.840 -0.173 0.000 0.759 317 L CB -0.629 41.441 42.059 0.018 0.000 0.903 317 L HN 0.526 nan 8.230 nan 0.000 0.435 318 G N 0.147 108.957 108.800 0.016 0.000 2.395 318 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.214 318 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.214 318 G C 1.571 176.477 174.900 0.011 0.000 1.177 318 G CA 0.327 45.441 45.100 0.024 0.000 0.794 318 G HN 0.259 nan 8.290 nan 0.000 0.532 319 I N 1.473 122.050 120.570 0.012 0.000 2.315 319 I HA -0.116 4.049 4.170 -0.008 0.000 0.248 319 I C 3.259 179.465 176.117 0.148 0.000 1.117 319 I CA 0.838 62.221 61.300 0.139 0.000 1.404 319 I CB -0.181 38.024 38.000 0.341 0.000 1.071 319 I HN 0.226 nan 8.210 nan 0.000 0.419 320 A N 0.981 123.759 122.820 -0.070 0.000 1.877 320 A HA -0.282 4.033 4.320 -0.008 0.000 0.216 320 A C 2.202 179.851 177.584 0.108 0.000 1.186 320 A CA 2.212 54.213 52.037 -0.059 0.000 0.620 320 A CB -1.088 17.534 19.000 -0.631 0.000 0.822 320 A HN 0.560 nan 8.150 nan 0.000 0.443 321 N N -0.217 118.544 118.700 0.103 0.000 2.043 321 N HA -0.152 4.583 4.740 -0.008 0.000 0.193 321 N C 1.855 177.435 175.510 0.117 0.000 1.037 321 N CA 1.475 54.605 53.050 0.133 0.000 0.851 321 N CB -0.210 38.336 38.487 0.099 0.000 1.027 321 N HN 0.474 nan 8.380 nan 0.000 0.422 322 L N 1.098 122.386 121.223 0.109 0.000 2.079 322 L HA -0.144 4.191 4.340 -0.008 0.000 0.210 322 L C 2.357 179.300 176.870 0.121 0.000 1.081 322 L CA 0.929 55.838 54.840 0.115 0.000 0.752 322 L CB -0.338 41.792 42.059 0.119 0.000 0.896 322 L HN 0.339 nan 8.230 nan 0.000 0.433 323 I N -0.927 119.728 120.570 0.141 0.000 2.179 323 I HA -0.227 3.938 4.170 -0.008 0.000 0.242 323 I C 1.517 177.708 176.117 0.123 0.000 1.088 323 I CA 0.526 61.907 61.300 0.136 0.000 1.357 323 I CB -0.169 37.932 38.000 0.168 0.000 1.051 323 I HN -0.035 nan 8.210 nan 0.000 0.409 329 K N 2.317 122.742 120.400 0.042 0.000 2.211 329 K HA -0.116 4.199 4.320 -0.008 0.000 0.204 329 K C 1.277 177.898 176.600 0.034 0.000 1.047 329 K CA 1.653 57.963 56.287 0.037 0.000 0.935 329 K CB 0.161 32.685 32.500 0.040 0.000 0.728 329 K HN 0.213 nan 8.250 nan 0.000 0.452 330 E N -1.693 118.529 120.200 0.037 0.000 2.502 330 E HA 0.080 4.425 4.350 -0.008 0.000 0.194 330 E C 0.757 177.376 176.600 0.031 0.000 1.062 330 E CA 0.463 56.884 56.400 0.035 0.000 0.867 330 E CB 0.390 30.115 29.700 0.041 0.000 0.888 330 E HN 0.555 nan 8.360 nan 0.000 0.510 331 G N 0.687 109.505 108.800 0.030 0.000 2.211 331 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.201 331 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.201 331 G C 0.375 175.290 174.900 0.026 0.000 0.997 331 G CA -0.076 45.039 45.100 0.026 0.000 0.652 331 G HN 0.126 nan 8.290 nan 0.000 0.500 332 V N 2.324 122.256 119.914 0.031 0.000 2.881 332 V HA 0.564 4.679 4.120 -0.008 0.000 0.303 332 V C 1.396 177.507 176.094 0.029 0.000 1.070 332 V CA 0.317 62.635 62.300 0.030 0.000 1.074 332 V CB 1.584 33.430 31.823 0.038 0.000 1.012 332 V HN 0.989 nan 8.190 nan 0.000 0.482 333 S N 3.025 118.739 115.700 0.024 0.000 2.603 333 S HA 0.231 4.696 4.470 -0.008 0.000 0.268 333 S C 1.001 175.615 174.600 0.024 0.000 1.317 333 S CA -0.288 57.924 58.200 0.021 0.000 1.012 333 S CB 0.851 64.059 63.200 0.014 0.000 0.926 333 S HN 0.719 nan 8.310 nan 0.000 0.539 334 K N 0.754 121.166 120.400 0.021 0.000 2.063 334 K HA -0.210 4.106 4.320 -0.008 0.000 0.208 334 K C 2.146 178.756 176.600 0.017 0.000 1.048 334 K CA 1.784 58.084 56.287 0.021 0.000 0.928 334 K CB -0.277 32.231 32.500 0.014 0.000 0.713 334 K HN 0.848 nan 8.250 nan 0.000 0.442 335 E N 0.812 121.018 120.200 0.009 0.000 2.038 335 E HA -0.254 4.092 4.350 -0.008 0.000 0.195 335 E C 1.672 178.275 176.600 0.005 0.000 1.000 335 E CA 1.624 58.025 56.400 0.002 0.000 0.803 335 E CB -0.001 29.697 29.700 -0.003 0.000 0.750 335 E HN 0.406 nan 8.360 nan 0.000 0.448 336 E N 0.318 120.524 120.200 0.010 0.000 2.058 336 E HA -0.211 4.134 4.350 -0.008 0.000 0.194 336 E C 2.108 178.725 176.600 0.027 0.000 0.997 336 E CA 1.117 57.524 56.400 0.011 0.000 0.801 336 E CB -0.225 29.486 29.700 0.017 0.000 0.746 336 E HN 0.376 nan 8.360 nan 0.000 0.450 337 A N 1.366 124.213 122.820 0.044 0.000 1.873 337 A HA -0.237 4.078 4.320 -0.008 0.000 0.218 337 A C 2.225 179.869 177.584 0.101 0.000 1.193 337 A CA 1.573 53.654 52.037 0.074 0.000 0.629 337 A CB -0.854 18.192 19.000 0.077 0.000 0.826 337 A HN 0.189 nan 8.150 nan 0.000 0.447 338 I N -0.440 120.184 120.570 0.090 0.000 2.335 338 I HA -0.291 3.874 4.170 -0.008 0.000 0.251 338 I C 2.233 178.443 176.117 0.155 0.000 1.129 338 I CA 1.600 62.982 61.300 0.135 0.000 1.402 338 I CB -0.252 37.758 38.000 0.017 0.000 1.069 338 I HN 0.312 nan 8.210 nan 0.000 0.424 339 K N 0.336 120.745 120.400 0.015 0.000 2.362 339 K HA -0.074 4.241 4.320 -0.008 0.000 0.200 339 K C 1.542 178.016 176.600 -0.210 0.000 1.046 339 K CA 0.597 56.748 56.287 -0.227 0.000 0.952 339 K CB 0.034 32.416 32.500 -0.196 0.000 0.753 339 K HN 0.195 nan 8.250 nan 0.000 0.466 340 R N 0.449 120.958 120.500 0.015 0.000 2.334 340 R HA 0.225 4.560 4.340 -0.008 0.000 0.220 340 R C 0.359 176.775 176.300 0.194 0.000 0.917 340 R CA 0.219 56.388 56.100 0.115 0.000 1.073 340 R CB -0.001 30.378 30.300 0.131 0.000 1.056 340 R HN 0.153 nan 8.270 nan 0.000 0.506 341 I N 0.477 121.149 120.570 0.171 0.000 2.389 341 I HA 0.278 4.443 4.170 -0.008 0.000 0.288 341 I C -0.633 175.564 176.117 0.134 0.000 0.999 341 I CA -0.684 60.761 61.300 0.242 0.000 1.129 341 I CB 1.162 39.331 38.000 0.282 0.000 1.288 341 I HN -0.137 nan 8.210 nan 0.000 0.444 345 D N 2.341 122.778 120.400 0.062 0.000 2.627 345 D HA 0.450 5.085 4.640 -0.008 0.000 0.259 345 D C 1.498 177.823 176.300 0.041 0.000 1.164 345 D CA 0.167 54.194 54.000 0.045 0.000 1.087 345 D CB 0.770 41.585 40.800 0.026 0.000 1.217 345 D HN 0.506 nan 8.370 nan 0.000 0.630 346 S N -0.984 114.734 115.700 0.030 0.000 2.419 346 S HA -0.188 4.277 4.470 -0.008 0.000 0.235 346 S C 1.252 175.867 174.600 0.025 0.000 1.019 346 S CA 0.660 58.876 58.200 0.026 0.000 0.982 346 S CB -0.509 62.702 63.200 0.017 0.000 0.789 346 S HN 0.437 nan 8.310 nan 0.000 0.490 347 K N 1.406 121.821 120.400 0.025 0.000 2.400 347 K HA 0.377 4.692 4.320 -0.008 0.000 0.194 347 K C 1.350 177.970 176.600 0.033 0.000 1.033 347 K CA 0.663 56.965 56.287 0.025 0.000 1.021 347 K CB -0.083 32.430 32.500 0.021 0.000 0.808 347 K HN 0.590 nan 8.250 nan 0.000 0.505 348 G N 1.282 110.107 108.800 0.041 0.000 2.306 348 G HA2 -0.134 3.821 3.960 -0.008 0.000 0.262 348 G HA3 -0.134 3.821 3.960 -0.008 0.000 0.262 348 G C -1.537 173.398 174.900 0.058 0.000 1.263 348 G CA -0.747 44.382 45.100 0.048 0.000 1.088 348 G HN 0.085 nan 8.290 nan 0.000 0.489 349 L N 0.877 122.136 121.223 0.061 0.000 2.490 349 L HA 0.535 4.871 4.340 -0.008 0.000 0.274 349 L C 0.783 177.708 176.870 0.091 0.000 1.201 349 L CA 0.016 54.902 54.840 0.076 0.000 0.869 349 L CB 0.233 42.317 42.059 0.042 0.000 1.123 349 L HN 0.412 nan 8.230 nan 0.000 0.484 350 I N 6.558 127.193 120.570 0.109 0.000 2.291 350 I HA 0.236 4.401 4.170 -0.008 0.000 0.292 350 I C -0.364 175.812 176.117 0.097 0.000 1.064 350 I CA -0.498 60.851 61.300 0.081 0.000 1.269 350 I CB 0.387 38.421 38.000 0.056 0.000 1.418 350 I HN 0.431 nan 8.210 nan 0.000 0.485 351 V N 3.003 122.978 119.914 0.102 0.000 2.914 351 V HA 0.473 4.588 4.120 -0.008 0.000 0.314 351 V C -0.007 176.136 176.094 0.081 0.000 1.084 351 V CA -1.319 61.065 62.300 0.139 0.000 0.963 351 V CB 1.740 33.698 31.823 0.225 0.000 1.025 351 V HN 0.688 nan 8.190 nan 0.000 0.432 352 K N 1.489 121.936 120.400 0.078 0.000 2.550 352 K HA 0.282 4.597 4.320 -0.008 0.000 0.280 352 K C 1.257 177.881 176.600 0.040 0.000 0.987 352 K CA 1.400 57.710 56.287 0.039 0.000 1.048 352 K CB -0.055 32.471 32.500 0.044 0.000 0.879 352 K HN 1.988 nan 8.250 nan 0.000 0.491 353 G N 2.728 111.537 108.800 0.015 0.000 2.189 353 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.267 353 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.267 353 G C 0.372 175.283 174.900 0.018 0.000 0.975 353 G CA 0.613 45.721 45.100 0.013 0.000 0.644 353 G HN 0.737 nan 8.290 nan 0.000 0.537 357 S N -1.342 114.354 115.700 -0.007 0.000 3.484 357 S HA -0.153 4.312 4.470 -0.008 0.000 0.384 357 S C -0.485 174.107 174.600 -0.014 0.000 0.932 357 S CA 1.200 59.394 58.200 -0.011 0.000 1.293 357 S CB -1.525 61.672 63.200 -0.006 0.000 0.919 357 S HN 1.340 nan 8.310 nan 0.000 0.540 358 L N 0.790 122.000 121.223 -0.021 0.000 2.362 358 L HA 0.687 5.023 4.340 -0.008 0.000 0.271 358 L C 0.557 177.401 176.870 -0.043 0.000 1.002 358 L CA 0.169 54.993 54.840 -0.027 0.000 0.818 358 L CB 2.085 44.129 42.059 -0.025 0.000 1.298 358 L HN 0.296 nan 8.230 nan 0.000 0.420 359 T N 3.693 118.215 114.554 -0.052 0.000 2.929 359 T HA 0.359 4.704 4.350 -0.008 0.000 0.284 359 T C -1.900 172.754 174.700 -0.077 0.000 1.014 359 T CA -1.469 60.587 62.100 -0.073 0.000 1.051 359 T CB 1.774 70.583 68.868 -0.098 0.000 1.028 359 T HN 0.388 nan 8.240 nan 0.000 0.485 360 P HA -0.094 nan 4.420 nan 0.000 0.216 360 P C 0.989 178.254 177.300 -0.058 0.000 1.153 360 P CA 1.122 64.163 63.100 -0.097 0.000 0.858 360 P CB 0.266 31.909 31.700 -0.095 0.000 0.789 361 E N -0.353 119.819 120.200 -0.047 0.000 2.051 361 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 361 E C 1.882 178.538 176.600 0.094 0.000 0.991 361 E CA 1.313 57.722 56.400 0.015 0.000 0.799 361 E CB -0.556 29.029 29.700 -0.191 0.000 0.748 361 E HN 0.261 nan 8.360 nan 0.000 0.449 362 K N 0.292 120.707 120.400 0.024 0.000 2.057 362 K HA -0.163 4.152 4.320 -0.008 0.000 0.206 362 K C 2.160 178.800 176.600 0.067 0.000 1.050 362 K CA 1.217 57.552 56.287 0.079 0.000 0.935 362 K CB -0.075 32.429 32.500 0.007 0.000 0.715 362 K HN 0.001 nan 8.250 nan 0.000 0.439 363 E N 0.579 120.760 120.200 -0.033 0.000 2.233 363 E HA -0.236 4.110 4.350 -0.008 0.000 0.199 363 E C 1.743 178.233 176.600 -0.183 0.000 1.004 363 E CA 1.249 57.585 56.400 -0.107 0.000 0.819 363 E CB -0.063 29.547 29.700 -0.150 0.000 0.738 363 E HN 0.303 nan 8.360 nan 0.000 0.478 364 H N -1.531 117.401 119.070 -0.231 0.000 2.422 364 H HA -0.140 4.411 4.556 -0.008 0.000 0.298 364 H C 0.558 175.448 175.328 -0.729 0.000 1.098 364 H CA 1.406 57.149 56.048 -0.510 0.000 1.315 364 H CB 0.046 29.369 29.762 -0.732 0.000 1.382 364 H HN 0.266 nan 8.280 nan 0.000 0.523 365 F N -0.641 119.238 119.950 -0.117 0.000 2.735 365 F HA 0.389 4.911 4.527 -0.008 0.000 0.304 365 F C 0.871 176.293 175.800 -0.630 0.000 1.119 365 F CA -0.328 57.454 58.000 -0.364 0.000 1.280 365 F CB 0.333 39.171 39.000 -0.269 0.000 0.994 365 F HN -0.064 nan 8.300 nan 0.000 0.520 366 A N 0.889 123.547 122.820 -0.271 0.000 2.437 366 A HA 0.351 4.666 4.320 -0.008 0.000 0.303 366 A C -0.190 177.262 177.584 -0.221 0.000 1.324 366 A CA -0.220 51.692 52.037 -0.209 0.000 0.983 366 A CB -0.514 18.437 19.000 -0.082 0.000 1.142 366 A HN 0.247 nan 8.150 nan 0.000 0.541 367 H N 1.258 120.275 119.070 -0.089 0.000 2.488 367 H HA 0.225 4.776 4.556 -0.008 0.000 0.347 367 H C -0.034 175.364 175.328 0.115 0.000 1.174 367 H CA -0.566 55.423 56.048 -0.099 0.000 1.307 367 H CB 0.773 30.268 29.762 -0.444 0.000 1.517 367 H HN 0.673 nan 8.280 nan 0.000 0.554 368 E N 1.875 122.230 120.200 0.259 0.000 2.328 368 E HA 0.092 4.437 4.350 -0.008 0.000 0.265 368 E C -0.064 176.751 176.600 0.359 0.000 1.057 368 E CA 0.536 57.070 56.400 0.224 0.000 0.916 368 E CB 0.318 30.098 29.700 0.133 0.000 0.993 368 E HN 0.400 nan 8.360 nan 0.000 0.446 369 H N 1.206 120.396 119.070 0.201 0.000 3.005 369 H HA 0.072 4.623 4.556 -0.008 0.000 0.311 369 H C -0.548 174.857 175.328 0.127 0.000 1.366 369 H CA -0.927 55.240 56.048 0.199 0.000 1.210 369 H CB 0.524 30.496 29.762 0.350 0.000 1.894 369 H HN 0.746 nan 8.280 nan 0.000 0.520 376 N N 1.835 120.554 118.700 0.032 0.000 2.475 376 N HA 0.023 4.758 4.740 -0.008 0.000 0.267 376 N C 0.859 176.390 175.510 0.036 0.000 1.169 376 N CA 0.046 53.116 53.050 0.032 0.000 0.947 376 N CB 0.770 39.273 38.487 0.026 0.000 1.061 376 N HN 0.164 nan 8.380 nan 0.000 0.466 377 L N 3.793 125.045 121.223 0.048 0.000 2.042 377 L HA -0.115 4.220 4.340 -0.008 0.000 0.210 377 L C 2.013 178.912 176.870 0.049 0.000 1.076 377 L CA 1.850 56.727 54.840 0.062 0.000 0.749 377 L CB -0.679 41.440 42.059 0.101 0.000 0.893 377 L HN 0.834 nan 8.230 nan 0.000 0.432 378 E N -1.024 119.202 120.200 0.044 0.000 2.077 378 E HA -0.237 4.108 4.350 -0.008 0.000 0.193 378 E C 1.675 178.296 176.600 0.035 0.000 0.989 378 E CA 1.463 57.884 56.400 0.036 0.000 0.800 378 E CB -0.050 29.664 29.700 0.024 0.000 0.746 378 E HN 0.535 nan 8.360 nan 0.000 0.452 379 D N 0.515 120.930 120.400 0.026 0.000 2.117 379 D HA -0.142 4.494 4.640 -0.008 0.000 0.198 379 D C 2.094 178.394 176.300 -0.001 0.000 0.982 379 D CA 0.961 54.972 54.000 0.019 0.000 0.828 379 D CB -0.143 40.668 40.800 0.019 0.000 0.967 379 D HN 0.341 nan 8.370 nan 0.000 0.464 380 I N 0.683 121.247 120.570 -0.010 0.000 2.226 380 I HA -0.230 3.935 4.170 -0.008 0.000 0.245 380 I C 2.475 178.540 176.117 -0.086 0.000 1.100 380 I CA 0.645 61.909 61.300 -0.061 0.000 1.374 380 I CB -0.210 37.764 38.000 -0.043 0.000 1.057 380 I HN -0.112 nan 8.210 nan 0.000 0.413 381 V N 1.086 120.986 119.914 -0.023 0.000 2.343 381 V HA -0.294 3.822 4.120 -0.008 0.000 0.247 381 V C 2.416 178.538 176.094 0.048 0.000 1.051 381 V CA 1.866 64.174 62.300 0.013 0.000 1.036 381 V CB -0.662 31.195 31.823 0.057 0.000 0.654 381 V HN 0.407 nan 8.190 nan 0.000 0.451 382 K N -0.440 120.002 120.400 0.070 0.000 2.147 382 K HA -0.195 4.120 4.320 -0.008 0.000 0.205 382 K C 1.990 178.473 176.600 -0.196 0.000 1.049 382 K CA 1.507 57.815 56.287 0.035 0.000 0.936 382 K CB -0.271 32.285 32.500 0.094 0.000 0.722 382 K HN 0.477 nan 8.250 nan 0.000 0.446 383 D N 1.219 121.530 120.400 -0.148 0.000 2.106 383 D HA -0.102 4.533 4.640 -0.008 0.000 0.203 383 D C 1.859 177.998 176.300 -0.268 0.000 0.977 383 D CA 0.904 54.805 54.000 -0.164 0.000 0.844 383 D CB 0.170 40.929 40.800 -0.069 0.000 1.002 383 D HN -0.041 nan 8.370 nan 0.000 0.461 384 I N 0.731 121.087 120.570 -0.356 0.000 2.315 384 I HA -0.144 4.021 4.170 -0.008 0.000 0.248 384 I C 0.821 176.724 176.117 -0.357 0.000 1.117 384 I CA 0.660 61.662 61.300 -0.497 0.000 1.404 384 I CB -0.807 36.804 38.000 -0.649 0.000 1.071 384 I HN 0.185 nan 8.210 nan 0.000 0.419 385 K N 0.579 120.770 120.400 -0.348 0.000 3.257 385 K HA -0.142 4.173 4.320 -0.008 0.000 0.270 385 K C -2.145 174.372 176.600 -0.139 0.000 0.984 385 K CA -0.149 55.897 56.287 -0.402 0.000 0.739 385 K CB -1.480 30.627 32.500 -0.655 0.000 1.351 385 K HN 0.373 nan 8.250 nan 0.000 0.463 386 P HA -0.025 nan 4.420 nan 0.000 0.273 386 P C 0.800 178.119 177.300 0.031 0.000 1.250 386 P CA 0.177 63.270 63.100 -0.011 0.000 0.793 386 P CB 0.782 32.466 31.700 -0.026 0.000 1.011 387 T N -3.118 111.458 114.554 0.036 0.000 3.015 387 T HA 0.193 4.539 4.350 -0.008 0.000 0.250 387 T C 0.626 175.352 174.700 0.043 0.000 1.057 387 T CA 0.116 62.252 62.100 0.059 0.000 1.066 387 T CB -0.085 68.822 68.868 0.065 0.000 0.959 387 T HN 0.184 nan 8.240 nan 0.000 0.488 388 V N 1.727 121.625 119.914 -0.027 0.000 2.577 388 V HA 0.522 4.638 4.120 -0.008 0.000 0.303 388 V C -0.933 175.020 176.094 -0.235 0.000 1.042 388 V CA -0.999 61.191 62.300 -0.183 0.000 0.872 388 V CB 2.256 33.919 31.823 -0.268 0.000 0.998 388 V HN 0.392 nan 8.190 nan 0.000 0.423 389 L N 6.057 127.109 121.223 -0.285 0.000 2.319 389 L HA 0.633 4.968 4.340 -0.008 0.000 0.281 389 L C -1.073 175.676 176.870 -0.202 0.000 1.005 389 L CA -0.370 54.293 54.840 -0.295 0.000 0.828 389 L CB 1.349 43.132 42.059 -0.461 0.000 1.227 389 L HN 0.567 nan 8.230 nan 0.000 0.415 390 I N 3.699 124.177 120.570 -0.152 0.000 2.406 390 I HA 0.388 4.553 4.170 -0.008 0.000 0.290 390 I C 0.493 176.808 176.117 0.330 0.000 0.999 390 I CA -0.523 60.802 61.300 0.041 0.000 1.124 390 I CB 1.941 39.750 38.000 -0.319 0.000 1.289 390 I HN 0.578 nan 8.210 nan 0.000 0.441 391 G N 5.075 114.163 108.800 0.480 0.000 2.335 391 G HA2 0.530 4.485 3.960 -0.008 0.000 0.314 391 G HA3 0.530 4.485 3.960 -0.008 0.000 0.314 391 G C -0.125 174.896 174.900 0.202 0.000 1.129 391 G CA -0.310 44.974 45.100 0.308 0.000 0.912 391 G HN 0.553 nan 8.290 nan 0.000 0.443 392 V N -0.202 119.830 119.914 0.197 0.000 2.965 392 V HA 0.638 4.754 4.120 -0.008 0.000 0.403 392 V C 0.591 176.753 176.094 0.114 0.000 1.393 392 V CA 0.034 62.432 62.300 0.164 0.000 1.554 392 V CB 0.212 32.173 31.823 0.230 0.000 1.360 392 V HN 0.914 nan 8.190 nan 0.000 0.657 393 A N 0.422 123.285 122.820 0.072 0.000 2.508 393 A HA 0.835 5.150 4.320 -0.008 0.000 0.250 393 A C 1.591 179.188 177.584 0.022 0.000 1.208 393 A CA 0.510 52.577 52.037 0.051 0.000 0.960 393 A CB 0.371 19.404 19.000 0.055 0.000 1.099 393 A HN 2.156 nan 8.150 nan 0.000 0.542 394 A N -0.097 122.729 122.820 0.010 0.000 2.822 394 A HA -0.144 4.171 4.320 -0.008 0.000 0.287 394 A C -0.005 177.570 177.584 -0.016 0.000 1.479 394 A CA 0.998 53.034 52.037 -0.002 0.000 0.779 394 A CB -2.341 16.663 19.000 0.005 0.000 1.022 394 A HN 0.528 nan 8.150 nan 0.000 0.532 395 I N 0.691 121.238 120.570 -0.038 0.000 2.307 395 I HA 0.351 4.516 4.170 -0.008 0.000 0.287 395 I C 1.797 177.875 176.117 -0.064 0.000 1.054 395 I CA 0.532 61.806 61.300 -0.043 0.000 1.218 395 I CB -0.426 37.551 38.000 -0.038 0.000 1.398 395 I HN 0.554 nan 8.210 nan 0.000 0.475 396 G N 6.022 114.802 108.800 -0.033 0.000 3.809 396 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.276 396 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.276 396 G C 0.895 175.772 174.900 -0.040 0.000 0.867 396 G CA 0.839 45.926 45.100 -0.022 0.000 0.724 396 G HN 0.805 nan 8.290 nan 0.000 1.380 397 G N -0.540 108.242 108.800 -0.030 0.000 4.420 397 G HA2 0.589 4.544 3.960 -0.008 0.000 0.299 397 G HA3 0.589 4.544 3.960 -0.008 0.000 0.299 397 G C 1.115 175.991 174.900 -0.040 0.000 1.343 397 G CA 0.936 46.017 45.100 -0.031 0.000 1.272 397 G HN 1.046 nan 8.290 nan 0.000 0.610 398 A N 0.774 123.530 122.820 -0.107 0.000 1.948 398 A HA -0.027 4.288 4.320 -0.008 0.000 0.220 398 A C 0.871 178.539 177.584 0.140 0.000 1.177 398 A CA 0.737 52.742 52.037 -0.054 0.000 0.636 398 A CB -0.348 18.560 19.000 -0.154 0.000 0.815 398 A HN 0.342 nan 8.150 nan 0.000 0.449 399 F N 2.105 122.069 119.950 0.024 0.000 2.626 399 F HA 0.238 4.761 4.527 -0.008 0.000 0.353 399 F C 1.468 177.243 175.800 -0.041 0.000 1.230 399 F CA -0.696 57.307 58.000 0.006 0.000 1.298 399 F CB -1.377 37.646 39.000 0.039 0.000 1.670 399 F HN 0.180 nan 8.300 nan 0.000 0.633 400 T N -2.216 112.406 114.554 0.113 0.000 2.724 400 T HA -0.062 4.283 4.350 -0.008 0.000 0.324 400 T C 1.469 176.058 174.700 -0.185 0.000 1.071 400 T CA -0.161 61.912 62.100 -0.045 0.000 1.061 400 T CB 0.808 69.643 68.868 -0.055 0.000 0.990 400 T HN 0.625 nan 8.240 nan 0.000 0.543 401 Q N 0.250 119.786 119.800 -0.440 0.000 2.061 401 Q HA -0.274 4.061 4.340 -0.008 0.000 0.204 401 Q C 2.233 177.994 176.000 -0.397 0.000 0.984 401 Q CA 1.946 57.234 55.803 -0.859 0.000 0.846 401 Q CB -0.278 27.793 28.738 -1.113 0.000 0.902 401 Q HN 0.785 nan 8.270 nan 0.000 0.421 402 Q N 0.764 120.416 119.800 -0.247 0.000 2.014 402 Q HA -0.141 4.194 4.340 -0.008 0.000 0.207 402 Q C 2.093 178.020 176.000 -0.122 0.000 0.993 402 Q CA 2.082 57.798 55.803 -0.145 0.000 0.850 402 Q CB -0.378 28.305 28.738 -0.092 0.000 0.916 402 Q HN 0.492 nan 8.270 nan 0.000 0.417 403 I N -0.053 120.464 120.570 -0.089 0.000 2.208 403 I HA -0.303 3.862 4.170 -0.008 0.000 0.245 403 I C 2.016 178.058 176.117 -0.125 0.000 1.097 403 I CA 1.132 62.385 61.300 -0.077 0.000 1.363 403 I CB -0.355 37.633 38.000 -0.020 0.000 1.051 403 I HN 0.197 nan 8.210 nan 0.000 0.413 404 L N -0.050 121.110 121.223 -0.104 0.000 2.083 404 L HA -0.229 4.106 4.340 -0.008 0.000 0.209 404 L C 2.667 179.482 176.870 -0.091 0.000 1.083 404 L CA 1.350 56.145 54.840 -0.076 0.000 0.752 404 L CB -0.610 41.463 42.059 0.024 0.000 0.899 404 L HN 0.333 nan 8.230 nan 0.000 0.433 405 Q N -0.338 119.399 119.800 -0.104 0.000 2.119 405 Q HA -0.100 4.235 4.340 -0.008 0.000 0.201 405 Q C 0.436 176.286 176.000 -0.251 0.000 0.972 405 Q CA 0.548 56.282 55.803 -0.115 0.000 0.847 405 Q CB -0.130 28.555 28.738 -0.089 0.000 0.903 405 Q HN 0.472 nan 8.270 nan 0.000 0.433 409 A N -0.280 122.342 122.820 -0.331 0.000 1.943 409 A HA 0.410 4.725 4.320 -0.008 0.000 0.213 409 A C 1.450 178.963 177.584 -0.119 0.000 1.181 409 A CA 1.563 53.434 52.037 -0.277 0.000 0.653 409 A CB -0.580 18.181 19.000 -0.398 0.000 0.833 409 A HN 0.586 nan 8.150 nan 0.000 0.451 410 F N 0.653 120.585 119.950 -0.029 0.000 2.743 410 F HA 0.237 4.759 4.527 -0.008 0.000 0.297 410 F C 0.460 176.239 175.800 -0.034 0.000 1.131 410 F CA -0.522 57.457 58.000 -0.035 0.000 1.426 410 F CB -0.414 38.558 39.000 -0.046 0.000 1.116 410 F HN 0.062 nan 8.300 nan 0.000 0.583 411 N N 0.286 119.043 118.700 0.095 0.000 2.238 411 N HA 0.141 4.877 4.740 -0.008 0.000 0.302 411 N C 0.773 176.295 175.510 0.019 0.000 1.072 411 N CA -0.391 52.690 53.050 0.051 0.000 0.792 411 N CB 2.614 41.127 38.487 0.043 0.000 1.425 411 N HN -0.049 nan 8.380 nan 0.000 0.478 412 K N 0.820 121.231 120.400 0.018 0.000 2.025 412 K HA 0.043 4.358 4.320 -0.008 0.000 0.207 412 K C -0.157 176.453 176.600 0.016 0.000 1.049 412 K CA 1.218 57.512 56.287 0.012 0.000 0.933 412 K CB 0.353 32.860 32.500 0.011 0.000 0.714 412 K HN 0.316 nan 8.250 nan 0.000 0.438 413 R N 1.310 121.826 120.500 0.026 0.000 2.513 413 R HA 0.285 4.620 4.340 -0.008 0.000 0.283 413 R C -2.740 173.589 176.300 0.048 0.000 1.535 413 R CA -2.066 54.059 56.100 0.041 0.000 1.315 413 R CB 1.167 31.496 30.300 0.047 0.000 1.163 413 R HN 0.215 nan 8.270 nan 0.000 0.573 414 P HA 0.204 nan 4.420 nan 0.000 0.276 414 P C -0.028 177.291 177.300 0.033 0.000 1.230 414 P CA -0.151 62.963 63.100 0.023 0.000 0.776 414 P CB 1.130 32.827 31.700 -0.006 0.000 0.888 415 I N 4.382 124.942 120.570 -0.015 0.000 2.325 415 I HA 0.274 4.440 4.170 -0.008 0.000 0.291 415 I C 0.436 176.490 176.117 -0.104 0.000 1.019 415 I CA -0.505 60.755 61.300 -0.068 0.000 1.302 415 I CB 0.638 38.494 38.000 -0.240 0.000 1.401 415 I HN 0.112 nan 8.210 nan 0.000 0.485 416 I N 7.166 127.791 120.570 0.092 0.000 2.418 416 I HA 0.350 4.515 4.170 -0.008 0.000 0.287 416 I C -0.807 175.605 176.117 0.492 0.000 1.008 416 I CA -0.418 61.000 61.300 0.196 0.000 1.104 416 I CB 1.398 39.575 38.000 0.295 0.000 1.264 416 I HN 0.294 nan 8.210 nan 0.000 0.438 417 F N 4.647 124.659 119.950 0.104 0.000 2.403 417 F HA 0.509 5.031 4.527 -0.008 0.000 0.355 417 F C 0.624 176.549 175.800 0.208 0.000 1.119 417 F CA -1.673 56.349 58.000 0.037 0.000 1.007 417 F CB 1.784 40.799 39.000 0.026 0.000 1.194 417 F HN 0.491 nan 8.300 nan 0.000 0.443 418 A N 5.649 128.625 122.820 0.260 0.000 2.880 418 A HA 0.487 4.802 4.320 -0.008 0.000 0.328 418 A C 0.768 178.433 177.584 0.135 0.000 1.440 418 A CA -0.232 51.967 52.037 0.270 0.000 1.068 418 A CB -0.382 18.873 19.000 0.426 0.000 1.163 418 A HN 0.832 nan 8.150 nan 0.000 0.510 419 L N 0.728 122.033 121.223 0.137 0.000 2.418 419 L HA 0.018 4.353 4.340 -0.008 0.000 0.218 419 L C 0.832 177.749 176.870 0.079 0.000 1.125 419 L CA 0.183 55.079 54.840 0.094 0.000 0.835 419 L CB -0.227 41.912 42.059 0.134 0.000 0.953 419 L HN 0.500 nan 8.230 nan 0.000 0.454 420 S N 1.243 116.984 115.700 0.068 0.000 2.533 420 S HA 0.136 4.602 4.470 -0.008 0.000 0.282 420 S C 0.120 174.741 174.600 0.035 0.000 1.304 420 S CA -0.282 57.945 58.200 0.044 0.000 1.063 420 S CB 0.304 63.515 63.200 0.019 0.000 0.881 420 S HN 0.247 nan 8.310 nan 0.000 0.493 421 N N 3.466 122.173 118.700 0.011 0.000 2.384 421 N HA 0.525 5.260 4.740 -0.008 0.000 0.301 421 N C -2.526 172.967 175.510 -0.029 0.000 1.133 421 N CA -1.591 51.447 53.050 -0.019 0.000 0.853 421 N CB 1.562 40.017 38.487 -0.054 0.000 1.241 421 N HN 0.295 nan 8.380 nan 0.000 0.502 422 P HA 0.182 nan 4.420 nan 0.000 0.312 422 P C 0.470 177.753 177.300 -0.028 0.000 1.308 422 P CA -0.053 63.015 63.100 -0.054 0.000 0.743 422 P CB 0.422 32.083 31.700 -0.064 0.000 1.364 423 T N -0.399 114.122 114.554 -0.054 0.000 2.680 423 T HA -0.204 4.141 4.350 -0.008 0.000 0.268 423 T C 1.880 176.601 174.700 0.035 0.000 1.033 423 T CA 2.642 64.713 62.100 -0.047 0.000 1.152 423 T CB -1.398 67.391 68.868 -0.131 0.000 0.859 423 T HN 0.638 nan 8.240 nan 0.000 0.452 424 S N 1.021 116.731 115.700 0.016 0.000 2.469 424 S HA -0.054 4.411 4.470 -0.008 0.000 0.238 424 S C 1.651 176.270 174.600 0.032 0.000 0.998 424 S CA 0.591 58.809 58.200 0.030 0.000 0.957 424 S CB -0.186 63.022 63.200 0.014 0.000 0.764 424 S HN 0.321 nan 8.310 nan 0.000 0.514 425 K N 1.362 121.778 120.400 0.027 0.000 2.358 425 K HA 0.442 4.757 4.320 -0.008 0.000 0.197 425 K C 0.604 177.218 176.600 0.023 0.000 1.025 425 K CA 0.421 56.718 56.287 0.015 0.000 1.104 425 K CB -0.129 32.373 32.500 0.004 0.000 0.855 425 K HN 0.456 nan 8.250 nan 0.000 0.531 426 A N 1.959 124.828 122.820 0.083 0.000 2.545 426 A HA 0.003 4.318 4.320 -0.008 0.000 0.253 426 A C 0.785 178.387 177.584 0.029 0.000 1.074 426 A CA 0.037 52.156 52.037 0.136 0.000 0.760 426 A CB 0.185 19.404 19.000 0.365 0.000 1.005 426 A HN 0.123 nan 8.150 nan 0.000 0.506 427 E N 0.556 120.684 120.200 -0.120 0.000 2.233 427 E HA -0.123 4.222 4.350 -0.008 0.000 0.199 427 E C 0.770 177.251 176.600 -0.198 0.000 1.004 427 E CA 1.705 57.844 56.400 -0.435 0.000 0.819 427 E CB -0.634 28.279 29.700 -1.311 0.000 0.738 427 E HN 1.044 nan 8.360 nan 0.000 0.478 428 C N -4.810 114.499 119.300 0.014 0.000 3.253 428 C HA 0.538 4.994 4.460 -0.008 0.000 0.342 428 C C -0.010 174.881 174.990 -0.165 0.000 1.306 428 C CA -1.184 57.837 59.018 0.006 0.000 1.207 428 C CB 1.166 28.954 27.740 0.080 0.000 1.479 428 C HN 0.037 nan 8.230 nan 0.000 0.469 429 T N 1.027 115.353 114.554 -0.379 0.000 2.874 429 T HA 0.576 4.921 4.350 -0.008 0.000 0.281 429 T C 1.412 175.319 174.700 -1.321 0.000 0.994 429 T CA 0.336 61.901 62.100 -0.891 0.000 1.015 429 T CB 1.415 70.030 68.868 -0.422 0.000 1.028 429 T HN 1.393 nan 8.240 nan 0.000 0.523 430 A N 0.921 122.793 122.820 -1.581 0.000 1.877 430 A HA -0.086 4.229 4.320 -0.008 0.000 0.216 430 A C 2.120 179.147 177.584 -0.929 0.000 1.186 430 A CA 1.319 52.543 52.037 -1.356 0.000 0.620 430 A CB -0.576 18.086 19.000 -0.563 0.000 0.822 430 A HN 0.901 nan 8.150 nan 0.000 0.443 431 E N -0.311 119.588 120.200 -0.501 0.000 2.077 431 E HA -0.251 4.094 4.350 -0.008 0.000 0.193 431 E C 2.273 178.680 176.600 -0.322 0.000 0.989 431 E CA 1.507 57.746 56.400 -0.269 0.000 0.800 431 E CB -0.248 29.362 29.700 -0.150 0.000 0.746 431 E HN 0.759 nan 8.360 nan 0.000 0.452 432 Q N 0.406 119.996 119.800 -0.350 0.000 2.046 432 Q HA -0.127 4.208 4.340 -0.008 0.000 0.200 432 Q C 2.365 178.245 176.000 -0.201 0.000 0.975 432 Q CA 0.773 56.443 55.803 -0.222 0.000 0.836 432 Q CB -0.134 28.606 28.738 0.002 0.000 0.896 432 Q HN 0.213 nan 8.270 nan 0.000 0.428 433 L N 0.241 121.214 121.223 -0.417 0.000 1.989 433 L HA -0.243 4.092 4.340 -0.008 0.000 0.211 433 L C 1.943 178.704 176.870 -0.183 0.000 1.071 433 L CA 2.010 56.629 54.840 -0.368 0.000 0.749 433 L CB -0.953 40.604 42.059 -0.838 0.000 0.890 433 L HN 0.399 nan 8.230 nan 0.000 0.431 434 Y N 0.108 120.266 120.300 -0.237 0.000 2.224 434 Y HA -0.300 4.246 4.550 -0.008 0.000 0.289 434 Y C 2.829 178.619 175.900 -0.183 0.000 1.146 434 Y CA 1.302 59.304 58.100 -0.162 0.000 1.182 434 Y CB -0.071 38.297 38.460 -0.152 0.000 0.983 434 Y HN 0.284 nan 8.280 nan 0.000 0.524 435 K N 0.107 120.419 120.400 -0.146 0.000 2.025 435 K HA -0.187 4.128 4.320 -0.008 0.000 0.207 435 K C 1.232 177.653 176.600 -0.298 0.000 1.049 435 K CA 1.557 57.657 56.287 -0.312 0.000 0.933 435 K CB -0.379 31.769 32.500 -0.587 0.000 0.714 435 K HN 0.206 nan 8.250 nan 0.000 0.438 436 Y N 0.651 120.928 120.300 -0.038 0.000 2.578 436 Y HA 0.004 4.549 4.550 -0.008 0.000 0.297 436 Y C 1.502 177.375 175.900 -0.045 0.000 1.176 436 Y CA 0.979 59.052 58.100 -0.045 0.000 1.315 436 Y CB 0.054 38.480 38.460 -0.057 0.000 1.031 436 Y HN 0.246 nan 8.280 nan 0.000 0.524 437 T N -3.934 110.666 114.554 0.076 0.000 3.200 437 T HA 0.192 4.537 4.350 -0.008 0.000 0.284 437 T C 0.214 174.930 174.700 0.028 0.000 1.009 437 T CA -0.226 61.901 62.100 0.045 0.000 0.907 437 T CB -0.425 68.478 68.868 0.058 0.000 1.120 437 T HN 0.335 nan 8.240 nan 0.000 0.534 438 E N 0.764 120.971 120.200 0.012 0.000 2.440 438 E HA -0.241 4.104 4.350 -0.008 0.000 0.246 438 E C 1.114 177.707 176.600 -0.013 0.000 1.165 438 E CA 0.461 56.855 56.400 -0.009 0.000 0.726 438 E CB -1.972 27.721 29.700 -0.011 0.000 1.271 438 E HN 1.017 nan 8.360 nan 0.000 0.397 439 G N -0.263 108.540 108.800 0.005 0.000 2.168 439 G HA2 -0.419 3.536 3.960 -0.008 0.000 0.263 439 G HA3 -0.419 3.536 3.960 -0.008 0.000 0.263 439 G C 0.785 175.674 174.900 -0.019 0.000 0.977 439 G CA 0.746 45.821 45.100 -0.041 0.000 0.659 439 G HN 0.415 nan 8.290 nan 0.000 0.533 440 R N 0.370 120.888 120.500 0.030 0.000 2.254 440 R HA 0.237 4.572 4.340 -0.008 0.000 0.195 440 R C 1.835 178.189 176.300 0.089 0.000 0.957 440 R CA 0.422 56.545 56.100 0.038 0.000 1.024 440 R CB 0.168 30.480 30.300 0.020 0.000 0.952 440 R HN 0.385 nan 8.270 nan 0.000 0.484 441 G N 1.298 110.185 108.800 0.145 0.000 2.398 441 G HA2 0.217 4.172 3.960 -0.008 0.000 0.246 441 G HA3 0.217 4.172 3.960 -0.008 0.000 0.246 441 G C -0.230 174.851 174.900 0.301 0.000 1.289 441 G CA -0.368 44.845 45.100 0.189 0.000 0.869 441 G HN 0.090 nan 8.290 nan 0.000 0.543 442 I N 2.156 122.879 120.570 0.255 0.000 2.297 442 I HA 0.237 4.402 4.170 -0.008 0.000 0.291 442 I C -0.508 175.844 176.117 0.392 0.000 1.033 442 I CA -0.443 61.037 61.300 0.300 0.000 1.253 442 I CB 0.864 38.977 38.000 0.189 0.000 1.396 442 I HN 0.310 nan 8.210 nan 0.000 0.476 443 F N 6.381 126.485 119.950 0.258 0.000 2.470 443 F HA 0.823 5.345 4.527 -0.008 0.000 0.329 443 F C -0.153 175.763 175.800 0.193 0.000 1.072 443 F CA -0.673 57.424 58.000 0.162 0.000 0.989 443 F CB 1.611 40.517 39.000 -0.156 0.000 1.193 443 F HN 0.440 nan 8.300 nan 0.000 0.481 444 A N 2.650 124.936 122.820 -0.890 0.000 2.555 444 A HA 0.638 4.954 4.320 -0.008 0.000 0.297 444 A C -1.434 175.550 177.584 -0.999 0.000 1.060 444 A CA -0.149 51.454 52.037 -0.724 0.000 0.710 444 A CB 0.972 19.572 19.000 -0.667 0.000 1.282 444 A HN 1.119 nan 8.150 nan 0.000 0.399 445 S N 0.292 115.672 115.700 -0.534 0.000 2.627 445 S HA 0.738 5.203 4.470 -0.008 0.000 0.283 445 S C 0.880 175.451 174.600 -0.048 0.000 1.127 445 S CA -0.061 58.017 58.200 -0.204 0.000 0.863 445 S CB 1.402 64.725 63.200 0.205 0.000 1.121 445 S HN 1.858 nan 8.310 nan 0.000 0.479 446 G N 0.654 109.467 108.800 0.022 0.000 2.403 446 G HA2 0.191 4.147 3.960 -0.008 0.000 0.216 446 G HA3 0.191 4.147 3.960 -0.008 0.000 0.216 446 G C 0.356 175.273 174.900 0.029 0.000 1.154 446 G CA 0.329 45.443 45.100 0.023 0.000 0.784 446 G HN 0.697 nan 8.290 nan 0.000 0.538 447 S N 1.036 116.753 115.700 0.028 0.000 2.651 447 S HA 0.543 5.008 4.470 -0.008 0.000 0.291 447 S C -2.592 171.942 174.600 -0.110 0.000 1.141 447 S CA -1.004 57.159 58.200 -0.061 0.000 1.027 447 S CB 2.392 65.510 63.200 -0.137 0.000 1.043 447 S HN 0.070 nan 8.310 nan 0.000 0.530 448 P HA 0.348 nan 4.420 nan 0.000 0.276 448 P C -1.301 175.785 177.300 -0.355 0.000 1.230 448 P CA -0.119 62.916 63.100 -0.108 0.000 0.776 448 P CB 0.253 31.941 31.700 -0.021 0.000 0.888 449 F N 0.722 120.753 119.950 0.135 0.000 2.561 449 F HA 0.287 4.810 4.527 -0.008 0.000 0.321 449 F C 0.892 176.762 175.800 0.116 0.000 1.065 449 F CA -0.611 57.465 58.000 0.125 0.000 0.934 449 F CB 1.435 40.532 39.000 0.162 0.000 1.215 449 F HN 0.163 nan 8.300 nan 0.000 0.471 450 D N 2.140 122.705 120.400 0.275 0.000 2.344 450 D HA 0.216 4.851 4.640 -0.008 0.000 0.244 450 D C -2.281 174.113 176.300 0.156 0.000 1.134 450 D CA -0.957 53.148 54.000 0.176 0.000 0.930 450 D CB 0.492 41.364 40.800 0.119 0.000 1.175 450 D HN 0.093 nan 8.370 nan 0.000 0.437 451 P HA 0.014 nan 4.420 nan 0.000 0.268 451 P C -0.611 176.653 177.300 -0.060 0.000 1.208 451 P CA -0.046 62.994 63.100 -0.100 0.000 0.777 451 P CB 0.612 32.109 31.700 -0.337 0.000 0.875 452 V N 2.345 122.222 119.914 -0.061 0.000 2.604 452 V HA 0.340 4.455 4.120 -0.008 0.000 0.305 452 V C 0.022 176.057 176.094 -0.097 0.000 1.043 452 V CA -0.316 61.985 62.300 0.002 0.000 0.888 452 V CB 2.121 34.073 31.823 0.215 0.000 0.995 452 V HN 0.451 nan 8.190 nan 0.000 0.429 453 T N 6.022 120.529 114.554 -0.078 0.000 2.770 453 T HA 0.482 4.827 4.350 -0.008 0.000 0.297 453 T C -0.182 174.469 174.700 -0.081 0.000 0.997 453 T CA -0.345 61.699 62.100 -0.093 0.000 0.949 453 T CB 0.672 69.499 68.868 -0.068 0.000 0.941 453 T HN 0.228 nan 8.240 nan 0.000 0.457 454 L N 5.630 126.787 121.223 -0.110 0.000 2.482 454 L HA 0.241 4.576 4.340 -0.008 0.000 0.273 454 L C -1.100 175.727 176.870 -0.072 0.000 1.228 454 L CA -1.565 53.213 54.840 -0.103 0.000 0.827 454 L CB 0.135 42.110 42.059 -0.140 0.000 1.099 454 L HN 0.361 nan 8.230 nan 0.000 0.494 455 P HA -0.159 nan 4.420 nan 0.000 0.218 455 P C 1.372 178.647 177.300 -0.042 0.000 1.146 455 P CA 1.441 64.513 63.100 -0.048 0.000 0.813 455 P CB 0.108 31.781 31.700 -0.046 0.000 0.778 456 S N -2.183 113.489 115.700 -0.047 0.000 2.507 456 S HA 0.091 4.556 4.470 -0.008 0.000 0.235 456 S C 1.818 176.398 174.600 -0.035 0.000 0.988 456 S CA 0.991 59.167 58.200 -0.039 0.000 0.944 456 S CB -1.188 61.986 63.200 -0.044 0.000 0.762 456 S HN 0.320 nan 8.310 nan 0.000 0.526 457 G N 0.479 109.255 108.800 -0.040 0.000 2.232 457 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.226 457 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.226 457 G C -0.060 174.818 174.900 -0.036 0.000 0.996 457 G CA 0.073 45.154 45.100 -0.032 0.000 0.626 457 G HN 0.744 nan 8.290 nan 0.000 0.509 458 Q N 1.459 121.231 119.800 -0.048 0.000 2.337 458 Q HA 0.496 4.831 4.340 -0.008 0.000 0.270 458 Q C -0.586 175.363 176.000 -0.085 0.000 1.002 458 Q CA 0.584 56.357 55.803 -0.051 0.000 0.888 458 Q CB 0.370 29.072 28.738 -0.060 0.000 1.222 458 Q HN 0.212 nan 8.270 nan 0.000 0.400 459 T N 5.423 119.935 114.554 -0.071 0.000 2.758 459 T HA 0.439 4.785 4.350 -0.008 0.000 0.285 459 T C -0.370 174.204 174.700 -0.211 0.000 0.981 459 T CA -0.512 61.485 62.100 -0.172 0.000 0.965 459 T CB 0.390 69.144 68.868 -0.190 0.000 0.927 459 T HN 0.473 nan 8.240 nan 0.000 0.448 460 L N 3.377 124.429 121.223 -0.284 0.000 2.325 460 L HA 0.514 4.849 4.340 -0.008 0.000 0.278 460 L C -0.982 175.789 176.870 -0.165 0.000 1.023 460 L CA -1.091 53.658 54.840 -0.151 0.000 0.811 460 L CB 1.209 43.073 42.059 -0.324 0.000 1.249 460 L HN 0.673 nan 8.230 nan 0.000 0.431 461 Y N 2.630 123.023 120.300 0.155 0.000 2.712 461 Y HA 0.265 4.810 4.550 -0.008 0.000 0.328 461 Y C -1.967 174.085 175.900 0.253 0.000 0.995 461 Y CA -2.855 55.361 58.100 0.193 0.000 1.283 461 Y CB 0.418 38.960 38.460 0.135 0.000 1.092 461 Y HN 0.344 nan 8.280 nan 0.000 0.519 462 P HA -0.015 nan 4.420 nan 0.000 0.261 462 P C 0.561 178.063 177.300 0.337 0.000 1.183 462 P CA 0.423 63.782 63.100 0.432 0.000 0.761 462 P CB 1.117 33.114 31.700 0.496 0.000 0.785 463 G N 2.847 111.812 108.800 0.275 0.000 2.507 463 G HA2 0.181 4.136 3.960 -0.008 0.000 0.271 463 G HA3 0.181 4.136 3.960 -0.008 0.000 0.271 463 G C -0.653 174.352 174.900 0.176 0.000 1.189 463 G CA -0.458 44.815 45.100 0.288 0.000 0.859 463 G HN 0.560 nan 8.290 nan 0.000 0.542 464 Q N 0.481 120.348 119.800 0.113 0.000 2.465 464 Q HA 0.388 4.723 4.340 -0.008 0.000 0.237 464 Q C 0.476 176.292 176.000 -0.306 0.000 1.051 464 Q CA -0.579 55.220 55.803 -0.006 0.000 0.874 464 Q CB 0.740 29.543 28.738 0.108 0.000 1.207 464 Q HN 0.591 nan 8.270 nan 0.000 0.508 465 G N 4.074 112.644 108.800 -0.383 0.000 2.716 465 G HA2 0.035 3.990 3.960 -0.008 0.000 0.296 465 G HA3 0.035 3.990 3.960 -0.008 0.000 0.296 465 G C -0.355 174.431 174.900 -0.191 0.000 0.811 465 G CA -0.138 44.655 45.100 -0.513 0.000 1.758 465 G HN 0.496 nan 8.290 nan 0.000 0.512 466 N N 1.484 120.133 118.700 -0.085 0.000 2.262 466 N HA 0.134 4.869 4.740 -0.008 0.000 0.295 466 N C 0.817 176.421 175.510 0.158 0.000 1.161 466 N CA -0.828 52.279 53.050 0.094 0.000 0.767 466 N CB 1.453 40.041 38.487 0.169 0.000 1.499 466 N HN 0.090 nan 8.380 nan 0.000 0.476 467 N N 0.694 119.558 118.700 0.273 0.000 2.096 467 N HA -0.227 4.508 4.740 -0.008 0.000 0.195 467 N C 1.564 177.127 175.510 0.088 0.000 1.017 467 N CA 2.045 55.321 53.050 0.377 0.000 0.870 467 N CB -0.562 38.349 38.487 0.707 0.000 1.024 467 N HN 0.740 nan 8.380 nan 0.000 0.434 468 S N -0.150 115.518 115.700 -0.054 0.000 2.434 468 S HA -0.242 4.224 4.470 -0.008 0.000 0.243 468 S C 1.849 176.036 174.600 -0.688 0.000 1.045 468 S CA 1.172 58.920 58.200 -0.755 0.000 1.019 468 S CB -0.957 61.945 63.200 -0.497 0.000 0.811 468 S HN 0.456 nan 8.310 nan 0.000 0.485 469 Y N 0.459 120.555 120.300 -0.339 0.000 2.561 469 Y HA 0.177 4.723 4.550 -0.007 0.000 0.291 469 Y C 2.253 178.030 175.900 -0.206 0.000 1.141 469 Y CA 0.626 58.576 58.100 -0.250 0.000 1.303 469 Y CB 0.253 38.595 38.460 -0.196 0.000 1.015 469 Y HN 0.200 nan 8.280 nan 0.000 0.547 470 V N -1.436 118.434 119.914 -0.074 0.000 2.840 470 V HA -0.143 3.972 4.120 -0.008 0.000 0.234 470 V C 1.830 177.908 176.094 -0.027 0.000 1.159 470 V CA 0.874 63.181 62.300 0.012 0.000 1.194 470 V CB -0.696 31.238 31.823 0.184 0.000 0.971 470 V HN 0.345 nan 8.190 nan 0.000 0.494 471 F N 1.589 121.613 119.950 0.123 0.000 2.202 471 F HA 0.001 4.523 4.527 -0.008 0.000 0.301 471 F C -0.349 175.360 175.800 -0.153 0.000 1.082 471 F CA 1.197 59.270 58.000 0.122 0.000 1.313 471 F CB -2.653 36.567 39.000 0.366 0.000 1.024 471 F HN 0.264 nan 8.300 nan 0.000 0.495 472 P HA -0.007 nan 4.420 nan 0.000 0.215 472 P C 2.098 179.234 177.300 -0.274 0.000 1.157 472 P CA 2.271 65.160 63.100 -0.351 0.000 0.863 472 P CB -0.390 31.087 31.700 -0.371 0.000 0.787 473 G N -0.447 108.230 108.800 -0.205 0.000 2.408 473 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.217 473 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.217 473 G C 1.604 176.418 174.900 -0.144 0.000 1.150 473 G CA 0.484 45.496 45.100 -0.146 0.000 0.776 473 G HN 0.135 nan 8.290 nan 0.000 0.542 474 V N 1.371 121.194 119.914 -0.151 0.000 2.490 474 V HA -0.097 4.018 4.120 -0.008 0.000 0.250 474 V C 3.235 179.241 176.094 -0.148 0.000 1.061 474 V CA 1.909 64.094 62.300 -0.191 0.000 1.064 474 V CB -0.535 31.114 31.823 -0.289 0.000 0.670 474 V HN 0.466 nan 8.190 nan 0.000 0.461 475 A N -0.670 122.058 122.820 -0.153 0.000 1.897 475 A HA -0.078 4.237 4.320 -0.008 0.000 0.215 475 A C 2.251 179.766 177.584 -0.116 0.000 1.181 475 A CA 1.367 53.319 52.037 -0.141 0.000 0.620 475 A CB -0.446 18.273 19.000 -0.469 0.000 0.821 475 A HN 0.438 nan 8.150 nan 0.000 0.443 476 L N -0.526 120.609 121.223 -0.146 0.000 2.046 476 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 476 L C 2.546 179.380 176.870 -0.060 0.000 1.077 476 L CA 1.740 56.524 54.840 -0.094 0.000 0.747 476 L CB -0.814 41.186 42.059 -0.098 0.000 0.896 476 L HN 0.479 nan 8.230 nan 0.000 0.432 477 G N -0.820 107.935 108.800 -0.075 0.000 2.453 477 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.215 477 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.215 477 G C 1.546 176.410 174.900 -0.060 0.000 1.201 477 G CA 0.940 46.003 45.100 -0.062 0.000 0.784 477 G HN 0.268 nan 8.290 nan 0.000 0.545 478 V N 1.501 121.370 119.914 -0.076 0.000 2.252 478 V HA -0.244 3.871 4.120 -0.008 0.000 0.249 478 V C 2.826 178.900 176.094 -0.034 0.000 1.056 478 V CA 1.912 64.175 62.300 -0.063 0.000 1.022 478 V CB -0.576 31.229 31.823 -0.030 0.000 0.641 478 V HN 0.401 nan 8.190 nan 0.000 0.445 479 I N 0.021 120.586 120.570 -0.007 0.000 2.194 479 I HA -0.268 3.897 4.170 -0.008 0.000 0.246 479 I C 2.568 178.704 176.117 0.033 0.000 1.093 479 I CA 1.790 63.098 61.300 0.014 0.000 1.355 479 I CB -0.428 37.584 38.000 0.021 0.000 1.046 479 I HN 0.296 nan 8.210 nan 0.000 0.413 480 S N 0.256 115.983 115.700 0.045 0.000 2.355 480 S HA -0.188 4.277 4.470 -0.008 0.000 0.222 480 S C 1.969 176.674 174.600 0.176 0.000 1.031 480 S CA 1.671 59.963 58.200 0.153 0.000 0.993 480 S CB -0.300 62.997 63.200 0.161 0.000 0.859 480 S HN 0.738 nan 8.310 nan 0.000 0.453 481 C N 0.655 119.964 119.300 0.015 0.000 2.926 481 C HA 0.637 5.092 4.460 -0.008 0.000 0.272 481 C C 1.511 176.363 174.990 -0.229 0.000 1.249 481 C CA -0.342 58.580 59.018 -0.160 0.000 1.691 481 C CB -0.991 26.550 27.740 -0.330 0.000 1.983 481 C HN 0.607 nan 8.230 nan 0.000 0.615 482 G N 1.608 110.335 108.800 -0.122 0.000 2.333 482 G HA2 -0.190 3.766 3.960 -0.008 0.000 0.296 482 G HA3 -0.190 3.766 3.960 -0.008 0.000 0.296 482 G C -0.373 174.433 174.900 -0.157 0.000 1.059 482 G CA 0.362 45.394 45.100 -0.113 0.000 1.050 482 G HN 0.966 nan 8.290 nan 0.000 0.508 483 L N -0.275 120.854 121.223 -0.157 0.000 2.534 483 L HA 0.410 4.745 4.340 -0.008 0.000 0.271 483 L C 1.577 178.351 176.870 -0.159 0.000 1.178 483 L CA 0.604 55.347 54.840 -0.161 0.000 0.907 483 L CB 0.261 42.237 42.059 -0.138 0.000 1.164 483 L HN 0.348 nan 8.230 nan 0.000 0.482 484 K N 3.905 124.177 120.400 -0.213 0.000 2.103 484 K HA 0.039 4.354 4.320 -0.008 0.000 0.204 484 K C -0.149 176.014 176.600 -0.729 0.000 1.052 484 K CA 1.005 57.030 56.287 -0.438 0.000 0.945 484 K CB -0.048 32.185 32.500 -0.445 0.000 0.722 484 K HN 0.607 nan 8.250 nan 0.000 0.443 485 H N -0.904 118.176 119.070 0.018 0.000 2.930 485 H HA 0.339 4.890 4.556 -0.008 0.000 0.371 485 H C -0.867 174.476 175.328 0.026 0.000 1.169 485 H CA -0.844 55.230 56.048 0.044 0.000 1.157 485 H CB 1.570 31.352 29.762 0.034 0.000 1.789 485 H HN -0.097 nan 8.280 nan 0.000 0.547 486 I N 1.760 122.439 120.570 0.182 0.000 2.328 486 I HA 0.343 4.508 4.170 -0.008 0.000 0.287 486 I C 0.985 177.176 176.117 0.124 0.000 1.012 486 I CA -0.543 60.803 61.300 0.076 0.000 1.195 486 I CB 1.407 39.430 38.000 0.039 0.000 1.350 486 I HN 0.507 nan 8.210 nan 0.000 0.464 487 G N 3.364 112.203 108.800 0.066 0.000 2.477 487 G HA2 0.149 4.105 3.960 -0.008 0.000 0.304 487 G HA3 0.149 4.105 3.960 -0.008 0.000 0.304 487 G C 0.473 175.458 174.900 0.142 0.000 1.175 487 G CA -0.367 44.793 45.100 0.100 0.000 0.907 487 G HN 0.629 nan 8.290 nan 0.000 0.509 488 D N 0.229 120.747 120.400 0.197 0.000 2.190 488 D HA -0.139 4.496 4.640 -0.008 0.000 0.200 488 D C 1.700 178.119 176.300 0.198 0.000 0.992 488 D CA 1.119 55.283 54.000 0.273 0.000 0.854 488 D CB 0.149 41.055 40.800 0.178 0.000 0.936 488 D HN 0.490 nan 8.370 nan 0.000 0.462 489 D N 0.531 120.990 120.400 0.097 0.000 2.158 489 D HA -0.122 4.514 4.640 -0.008 0.000 0.197 489 D C 2.267 178.567 176.300 0.000 0.000 0.995 489 D CA 0.646 54.676 54.000 0.050 0.000 0.846 489 D CB 0.079 40.896 40.800 0.027 0.000 0.941 489 D HN 0.161 nan 8.370 nan 0.000 0.456 490 V N 0.792 120.655 119.914 -0.086 0.000 2.343 490 V HA -0.237 3.878 4.120 -0.008 0.000 0.247 490 V C 2.171 178.092 176.094 -0.288 0.000 1.051 490 V CA 1.452 63.602 62.300 -0.250 0.000 1.036 490 V CB -0.719 30.830 31.823 -0.457 0.000 0.654 490 V HN 0.092 nan 8.190 nan 0.000 0.451 491 F N -0.680 119.250 119.950 -0.033 0.000 2.259 491 F HA -0.064 4.458 4.527 -0.008 0.000 0.298 491 F C 2.097 177.903 175.800 0.010 0.000 1.088 491 F CA 1.215 59.202 58.000 -0.022 0.000 1.358 491 F CB -0.413 38.583 39.000 -0.006 0.000 1.040 491 F HN 0.126 nan 8.300 nan 0.000 0.505 492 L N -0.169 121.161 121.223 0.177 0.000 2.093 492 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 492 L C 2.174 179.087 176.870 0.072 0.000 1.085 492 L CA 1.978 56.890 54.840 0.121 0.000 0.755 492 L CB -1.250 40.868 42.059 0.099 0.000 0.904 492 L HN 0.020 nan 8.230 nan 0.000 0.435 493 T N -0.976 113.599 114.554 0.034 0.000 2.708 493 T HA -0.156 4.190 4.350 -0.008 0.000 0.266 493 T C 1.706 176.410 174.700 0.008 0.000 1.037 493 T CA 1.924 64.029 62.100 0.009 0.000 1.146 493 T CB -0.435 68.421 68.868 -0.019 0.000 0.865 493 T HN 0.421 nan 8.240 nan 0.000 0.435 494 T N 1.975 116.525 114.554 -0.006 0.000 2.759 494 T HA -0.052 4.293 4.350 -0.008 0.000 0.269 494 T C 2.324 177.053 174.700 0.048 0.000 1.042 494 T CA 1.124 63.225 62.100 0.002 0.000 1.140 494 T CB -0.465 68.391 68.868 -0.021 0.000 0.864 494 T HN 0.430 nan 8.240 nan 0.000 0.455 495 A N 1.605 124.472 122.820 0.078 0.000 1.930 495 A HA -0.110 4.206 4.320 -0.008 0.000 0.217 495 A C 2.182 179.800 177.584 0.057 0.000 1.175 495 A CA 1.371 53.462 52.037 0.089 0.000 0.627 495 A CB -0.369 18.697 19.000 0.110 0.000 0.815 495 A HN 0.600 nan 8.150 nan 0.000 0.443 496 E N -0.300 119.926 120.200 0.043 0.000 2.112 496 E HA -0.066 4.280 4.350 -0.008 0.000 0.190 496 E C 1.921 178.533 176.600 0.020 0.000 0.979 496 E CA 1.011 57.428 56.400 0.028 0.000 0.814 496 E CB -0.249 29.466 29.700 0.025 0.000 0.762 496 E HN 0.396 nan 8.360 nan 0.000 0.460 497 V N 1.870 121.796 119.914 0.020 0.000 2.295 497 V HA -0.255 3.860 4.120 -0.008 0.000 0.246 497 V C 2.294 178.401 176.094 0.022 0.000 1.049 497 V CA 1.498 63.807 62.300 0.015 0.000 1.024 497 V CB -0.407 31.420 31.823 0.008 0.000 0.648 497 V HN 0.250 nan 8.190 nan 0.000 0.447 498 I N 0.504 121.094 120.570 0.034 0.000 2.142 498 I HA -0.262 3.903 4.170 -0.008 0.000 0.240 498 I C 2.714 178.839 176.117 0.013 0.000 1.078 498 I CA 1.641 62.965 61.300 0.041 0.000 1.343 498 I CB -0.663 37.375 38.000 0.063 0.000 1.046 498 I HN 0.301 nan 8.210 nan 0.000 0.405 499 A N 0.013 122.834 122.820 0.000 0.000 1.940 499 A HA -0.285 4.030 4.320 -0.008 0.000 0.219 499 A C 2.187 179.759 177.584 -0.020 0.000 1.176 499 A CA 1.700 53.718 52.037 -0.031 0.000 0.631 499 A CB -0.664 18.320 19.000 -0.028 0.000 0.814 499 A HN 0.455 nan 8.150 nan 0.000 0.446 500 Q N -0.711 119.087 119.800 -0.004 0.000 2.364 500 Q HA -0.098 4.237 4.340 -0.008 0.000 0.209 500 Q C 1.151 177.152 176.000 0.001 0.000 0.977 500 Q CA 1.091 56.893 55.803 -0.000 0.000 0.885 500 Q CB 0.094 28.835 28.738 0.005 0.000 0.941 500 Q HN 0.549 nan 8.270 nan 0.000 0.464 501 E N -0.724 119.479 120.200 0.005 0.000 2.479 501 E HA 0.040 4.385 4.350 -0.008 0.000 0.193 501 E C -0.440 176.165 176.600 0.007 0.000 1.049 501 E CA 0.091 56.498 56.400 0.012 0.000 0.870 501 E CB 0.568 30.286 29.700 0.029 0.000 0.944 501 E HN 0.034 nan 8.360 nan 0.000 0.492 502 V N 2.938 122.845 119.914 -0.010 0.000 2.389 502 V HA 0.077 4.192 4.120 -0.008 0.000 0.264 502 V C 0.758 176.844 176.094 -0.014 0.000 1.049 502 V CA -0.427 61.861 62.300 -0.020 0.000 0.932 502 V CB 0.738 32.525 31.823 -0.059 0.000 1.011 502 V HN 0.114 nan 8.190 nan 0.000 0.475 503 S N 3.114 118.811 115.700 -0.006 0.000 2.645 503 S HA 0.260 4.726 4.470 -0.008 0.000 0.266 503 S C 1.058 175.655 174.600 -0.005 0.000 1.258 503 S CA -0.139 58.058 58.200 -0.005 0.000 0.990 503 S CB 1.459 64.657 63.200 -0.004 0.000 0.967 503 S HN 0.687 nan 8.310 nan 0.000 0.556 504 E N 0.643 120.842 120.200 -0.003 0.000 2.085 504 E HA -0.189 4.157 4.350 -0.008 0.000 0.194 504 E C 1.827 178.428 176.600 0.003 0.000 0.994 504 E CA 1.994 58.394 56.400 0.000 0.000 0.801 504 E CB -0.460 29.241 29.700 0.002 0.000 0.743 504 E HN 0.804 nan 8.360 nan 0.000 0.453 505 E N -0.171 120.029 120.200 -0.001 0.000 2.058 505 E HA -0.226 4.119 4.350 -0.008 0.000 0.194 505 E C 1.942 178.541 176.600 -0.000 0.000 0.997 505 E CA 1.394 57.793 56.400 -0.002 0.000 0.801 505 E CB -0.218 29.476 29.700 -0.011 0.000 0.746 505 E HN 0.430 nan 8.360 nan 0.000 0.450 506 N N 0.091 118.789 118.700 -0.003 0.000 2.043 506 N HA -0.198 4.538 4.740 -0.008 0.000 0.193 506 N C 1.807 177.332 175.510 0.026 0.000 1.037 506 N CA 0.754 53.806 53.050 0.004 0.000 0.851 506 N CB -0.099 38.389 38.487 0.003 0.000 1.027 506 N HN 0.018 nan 8.380 nan 0.000 0.422 507 L N 1.749 122.981 121.223 0.015 0.000 2.079 507 L HA -0.179 4.156 4.340 -0.008 0.000 0.210 507 L C 2.142 179.033 176.870 0.035 0.000 1.081 507 L CA 1.617 56.469 54.840 0.020 0.000 0.752 507 L CB -0.739 41.324 42.059 0.006 0.000 0.896 507 L HN 0.238 nan 8.230 nan 0.000 0.433 508 Q N -0.966 118.852 119.800 0.030 0.000 2.364 508 Q HA -0.169 4.167 4.340 -0.008 0.000 0.207 508 Q C 1.483 177.516 176.000 0.055 0.000 0.970 508 Q CA 1.035 56.858 55.803 0.033 0.000 0.888 508 Q CB -0.007 28.745 28.738 0.024 0.000 0.951 508 Q HN 0.617 nan 8.270 nan 0.000 0.469 509 E N -0.944 119.308 120.200 0.087 0.000 2.472 509 E HA 0.092 4.437 4.350 -0.008 0.000 0.196 509 E C 0.678 177.393 176.600 0.190 0.000 1.033 509 E CA 0.316 56.820 56.400 0.174 0.000 0.886 509 E CB 0.779 30.612 29.700 0.222 0.000 0.944 509 E HN 0.437 nan 8.360 nan 0.000 0.492 510 G N 2.249 111.129 108.800 0.132 0.000 2.134 510 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.209 510 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.209 510 G C -0.013 175.003 174.900 0.194 0.000 0.993 510 G CA -0.398 44.796 45.100 0.157 0.000 0.669 510 G HN 0.092 nan 8.290 nan 0.000 0.519 511 R N -0.265 120.323 120.500 0.147 0.000 2.254 511 R HA 0.599 4.934 4.340 -0.008 0.000 0.318 511 R C 1.278 177.584 176.300 0.011 0.000 1.031 511 R CA -0.538 55.636 56.100 0.123 0.000 0.905 511 R CB 0.762 31.129 30.300 0.111 0.000 1.050 511 R HN 0.214 nan 8.270 nan 0.000 0.456 512 L N 2.914 124.088 121.223 -0.082 0.000 2.607 512 L HA 0.226 4.561 4.340 -0.008 0.000 0.228 512 L C -0.494 175.912 176.870 -0.773 0.000 1.123 512 L CA 0.227 54.828 54.840 -0.398 0.000 0.890 512 L CB 0.189 41.945 42.059 -0.505 0.000 1.103 512 L HN 0.584 nan 8.230 nan 0.000 0.468 513 Y N -1.021 119.197 120.300 -0.137 0.000 2.553 513 Y HA 0.432 4.977 4.550 -0.008 0.000 0.347 513 Y C -2.302 173.519 175.900 -0.133 0.000 1.019 513 Y CA -2.865 55.068 58.100 -0.278 0.000 1.032 513 Y CB 0.996 39.049 38.460 -0.678 0.000 1.284 513 Y HN -0.224 nan 8.280 nan 0.000 0.466 514 P HA 0.100 nan 4.420 nan 0.000 0.269 514 P C -2.686 174.743 177.300 0.215 0.000 1.209 514 P CA -1.194 61.977 63.100 0.118 0.000 0.776 514 P CB 0.326 32.096 31.700 0.117 0.000 0.876 515 P HA -0.029 nan 4.420 nan 0.000 0.265 515 P C 1.233 178.619 177.300 0.142 0.000 1.187 515 P CA 0.051 63.227 63.100 0.127 0.000 0.766 515 P CB 0.187 31.910 31.700 0.039 0.000 0.820 516 L N 4.774 126.065 121.223 0.113 0.000 2.081 516 L HA -0.156 4.179 4.340 -0.008 0.000 0.212 516 L C 2.275 179.122 176.870 -0.037 0.000 1.080 516 L CA 1.651 56.486 54.840 -0.008 0.000 0.754 516 L CB -1.091 40.949 42.059 -0.033 0.000 0.893 516 L HN 0.223 nan 8.230 nan 0.000 0.433 517 V N -0.628 119.279 119.914 -0.011 0.000 2.982 517 V HA -0.219 3.896 4.120 -0.008 0.000 0.265 517 V C 1.970 178.053 176.094 -0.018 0.000 1.122 517 V CA 2.002 64.289 62.300 -0.022 0.000 1.143 517 V CB -0.633 31.179 31.823 -0.017 0.000 0.726 517 V HN 0.799 nan 8.190 nan 0.000 0.507 518 T N -3.815 110.738 114.554 -0.001 0.000 3.092 518 T HA 0.175 4.520 4.350 -0.008 0.000 0.258 518 T C 1.651 176.350 174.700 -0.002 0.000 1.031 518 T CA 0.507 62.609 62.100 0.004 0.000 0.925 518 T CB -0.058 68.826 68.868 0.026 0.000 1.036 518 T HN 0.392 nan 8.240 nan 0.000 0.544 519 I N 1.131 121.677 120.570 -0.040 0.000 2.399 519 I HA -0.244 3.921 4.170 -0.008 0.000 0.254 519 I C 2.436 178.501 176.117 -0.085 0.000 1.146 519 I CA 1.449 62.693 61.300 -0.093 0.000 1.412 519 I CB 0.015 37.864 38.000 -0.253 0.000 1.076 519 I HN 0.344 nan 8.210 nan 0.000 0.432 520 Q N -0.328 119.431 119.800 -0.068 0.000 2.123 520 Q HA -0.223 4.112 4.340 -0.008 0.000 0.199 520 Q C 2.195 178.170 176.000 -0.042 0.000 0.966 520 Q CA 1.249 57.016 55.803 -0.060 0.000 0.845 520 Q CB -0.090 28.619 28.738 -0.048 0.000 0.907 520 Q HN 0.609 nan 8.270 nan 0.000 0.439 521 Q N -0.071 119.714 119.800 -0.025 0.000 2.084 521 Q HA -0.142 4.193 4.340 -0.008 0.000 0.202 521 Q C 2.250 178.246 176.000 -0.006 0.000 0.978 521 Q CA 1.388 57.183 55.803 -0.013 0.000 0.844 521 Q CB 0.054 28.790 28.738 -0.004 0.000 0.898 521 Q HN 0.233 nan 8.270 nan 0.000 0.426 522 V N 0.507 120.425 119.914 0.007 0.000 2.332 522 V HA -0.282 3.833 4.120 -0.008 0.000 0.248 522 V C 2.208 178.301 176.094 -0.002 0.000 1.055 522 V CA 2.037 64.353 62.300 0.027 0.000 1.038 522 V CB -0.605 31.270 31.823 0.085 0.000 0.651 522 V HN 0.293 nan 8.190 nan 0.000 0.450 523 S N -0.007 115.672 115.700 -0.035 0.000 2.382 523 S HA -0.164 4.302 4.470 -0.008 0.000 0.228 523 S C 1.868 176.436 174.600 -0.054 0.000 1.027 523 S CA 1.596 59.757 58.200 -0.065 0.000 0.991 523 S CB -0.421 62.717 63.200 -0.103 0.000 0.823 523 S HN 0.443 nan 8.310 nan 0.000 0.469 524 L N 2.014 123.212 121.223 -0.041 0.000 2.012 524 L HA -0.059 4.276 4.340 -0.008 0.000 0.210 524 L C 1.976 178.834 176.870 -0.020 0.000 1.073 524 L CA 1.859 56.679 54.840 -0.032 0.000 0.748 524 L CB -0.633 41.411 42.059 -0.026 0.000 0.891 524 L HN 0.103 nan 8.230 nan 0.000 0.431 525 K N -0.587 119.805 120.400 -0.013 0.000 2.063 525 K HA -0.142 4.173 4.320 -0.008 0.000 0.208 525 K C 2.104 178.697 176.600 -0.012 0.000 1.048 525 K CA 1.881 58.164 56.287 -0.006 0.000 0.928 525 K CB -0.282 32.219 32.500 0.001 0.000 0.713 525 K HN 0.378 nan 8.250 nan 0.000 0.442 526 I N 0.629 121.186 120.570 -0.022 0.000 2.286 526 I HA -0.272 3.893 4.170 -0.008 0.000 0.248 526 I C 2.417 178.503 176.117 -0.052 0.000 1.115 526 I CA 1.011 62.289 61.300 -0.037 0.000 1.392 526 I CB -0.283 37.690 38.000 -0.045 0.000 1.065 526 I HN 0.169 nan 8.210 nan 0.000 0.418 527 A N 0.317 123.108 122.820 -0.048 0.000 1.873 527 A HA -0.118 4.197 4.320 -0.008 0.000 0.215 527 A C 2.412 179.989 177.584 -0.012 0.000 1.186 527 A CA 1.405 53.416 52.037 -0.044 0.000 0.616 527 A CB -0.887 18.087 19.000 -0.043 0.000 0.823 527 A HN 0.206 nan 8.150 nan 0.000 0.442 528 V N 0.212 120.129 119.914 0.004 0.000 2.343 528 V HA -0.251 3.864 4.120 -0.008 0.000 0.247 528 V C 2.701 178.810 176.094 0.026 0.000 1.051 528 V CA 2.420 64.738 62.300 0.031 0.000 1.036 528 V CB -0.818 31.021 31.823 0.028 0.000 0.654 528 V HN 0.631 nan 8.190 nan 0.000 0.451 529 R N 0.492 120.995 120.500 0.004 0.000 2.081 529 R HA -0.080 4.256 4.340 -0.008 0.000 0.235 529 R C 2.006 178.297 176.300 -0.015 0.000 1.131 529 R CA 1.779 57.878 56.100 -0.001 0.000 0.960 529 R CB -0.762 29.531 30.300 -0.011 0.000 0.856 529 R HN 0.514 nan 8.270 nan 0.000 0.436 530 I N 0.294 120.839 120.570 -0.042 0.000 2.208 530 I HA -0.274 3.891 4.170 -0.008 0.000 0.245 530 I C 2.300 178.379 176.117 -0.063 0.000 1.097 530 I CA 1.399 62.653 61.300 -0.077 0.000 1.363 530 I CB -0.482 37.448 38.000 -0.117 0.000 1.051 530 I HN 0.313 nan 8.210 nan 0.000 0.413 531 A N 0.734 123.541 122.820 -0.021 0.000 1.865 531 A HA -0.245 4.070 4.320 -0.008 0.000 0.217 531 A C 2.352 179.996 177.584 0.100 0.000 1.191 531 A CA 1.709 53.755 52.037 0.013 0.000 0.623 531 A CB -0.527 18.548 19.000 0.125 0.000 0.826 531 A HN 0.284 nan 8.150 nan 0.000 0.444 532 K N -0.618 119.851 120.400 0.115 0.000 2.001 532 K HA -0.192 4.123 4.320 -0.008 0.000 0.214 532 K C 2.030 178.689 176.600 0.099 0.000 1.050 532 K CA 1.654 58.020 56.287 0.132 0.000 0.934 532 K CB -0.253 32.289 32.500 0.069 0.000 0.718 532 K HN 0.444 nan 8.250 nan 0.000 0.443 533 E N 0.350 120.568 120.200 0.031 0.000 2.085 533 E HA -0.197 4.148 4.350 -0.008 0.000 0.194 533 E C 2.001 178.592 176.600 -0.014 0.000 0.994 533 E CA 1.249 57.653 56.400 0.008 0.000 0.801 533 E CB -0.362 29.325 29.700 -0.020 0.000 0.743 533 E HN 0.342 nan 8.360 nan 0.000 0.453 534 A N 0.753 123.524 122.820 -0.082 0.000 1.883 534 A HA -0.219 4.096 4.320 -0.008 0.000 0.217 534 A C 2.115 179.601 177.584 -0.164 0.000 1.186 534 A CA 1.579 53.509 52.037 -0.178 0.000 0.624 534 A CB -0.976 17.822 19.000 -0.336 0.000 0.822 534 A HN 0.236 nan 8.150 nan 0.000 0.444 535 Y N -0.592 119.698 120.300 -0.017 0.000 2.181 535 Y HA -0.161 4.384 4.550 -0.008 0.000 0.288 535 Y C 2.596 178.521 175.900 0.041 0.000 1.146 535 Y CA 1.714 59.825 58.100 0.019 0.000 1.164 535 Y CB -0.471 37.988 38.460 -0.002 0.000 0.982 535 Y HN 0.300 nan 8.280 nan 0.000 0.515 536 R N 0.513 121.116 120.500 0.172 0.000 2.083 536 R HA -0.153 4.182 4.340 -0.008 0.000 0.237 536 R C 1.129 177.474 176.300 0.076 0.000 1.137 536 R CA 1.817 57.979 56.100 0.105 0.000 0.951 536 R CB -0.182 30.160 30.300 0.070 0.000 0.851 536 R HN 0.323 nan 8.270 nan 0.000 0.434 537 N N 1.130 119.861 118.700 0.053 0.000 2.383 537 N HA -0.031 4.704 4.740 -0.008 0.000 0.192 537 N C -0.418 175.118 175.510 0.043 0.000 1.141 537 N CA 0.194 53.267 53.050 0.037 0.000 0.851 537 N CB 0.151 38.649 38.487 0.019 0.000 0.976 537 N HN 0.235 nan 8.380 nan 0.000 0.465 538 N N 0.554 119.296 118.700 0.071 0.000 2.721 538 N HA -0.141 4.594 4.740 -0.008 0.000 0.249 538 N C 0.194 175.738 175.510 0.055 0.000 1.072 538 N CA 1.259 54.367 53.050 0.096 0.000 0.710 538 N CB -1.265 37.275 38.487 0.089 0.000 0.993 538 N HN 0.441 nan 8.380 nan 0.000 0.547 539 T N -3.668 110.882 114.554 -0.007 0.000 3.086 539 T HA 0.449 4.794 4.350 -0.008 0.000 0.250 539 T C 1.027 175.660 174.700 -0.112 0.000 1.074 539 T CA 0.328 62.408 62.100 -0.034 0.000 0.988 539 T CB 0.541 69.387 68.868 -0.036 0.000 0.988 539 T HN 0.466 nan 8.240 nan 0.000 0.530 540 A N 1.042 123.743 122.820 -0.199 0.000 2.280 540 A HA 0.686 5.001 4.320 -0.008 0.000 0.268 540 A C 1.095 178.553 177.584 -0.210 0.000 1.111 540 A CA -0.408 51.385 52.037 -0.406 0.000 0.814 540 A CB 0.476 18.861 19.000 -1.026 0.000 1.093 540 A HN 0.257 nan 8.150 nan 0.000 0.498 541 S N -1.729 113.793 115.700 -0.296 0.000 2.692 541 S HA 0.088 4.553 4.470 -0.008 0.000 0.269 541 S C 0.307 174.802 174.600 -0.175 0.000 1.080 541 S CA 0.145 58.287 58.200 -0.096 0.000 1.058 541 S CB 0.229 63.399 63.200 -0.051 0.000 0.982 541 S HN 0.724 nan 8.310 nan 0.000 0.534 542 T N 3.324 117.676 114.554 -0.338 0.000 2.750 542 T HA 0.399 4.745 4.350 -0.008 0.000 0.286 542 T C -1.190 173.255 174.700 -0.427 0.000 0.911 542 T CA 0.666 62.623 62.100 -0.238 0.000 1.130 542 T CB -0.269 68.521 68.868 -0.130 0.000 0.873 542 T HN 0.144 nan 8.240 nan 0.000 0.536 543 Y N 2.677 123.003 120.300 0.044 0.000 2.545 543 Y HA 0.500 5.045 4.550 -0.008 0.000 0.348 543 Y C -1.560 174.329 175.900 -0.019 0.000 1.002 543 Y CA -2.503 55.610 58.100 0.021 0.000 1.039 543 Y CB 0.713 39.195 38.460 0.037 0.000 1.271 543 Y HN 0.486 nan 8.280 nan 0.000 0.467 544 P HA 0.097 nan 4.420 nan 0.000 0.272 544 P C -1.159 176.162 177.300 0.036 0.000 1.240 544 P CA -0.701 62.516 63.100 0.194 0.000 0.791 544 P CB 0.891 32.625 31.700 0.058 0.000 0.978 545 Q N 1.436 121.254 119.800 0.030 0.000 2.289 545 Q HA 0.173 4.508 4.340 -0.008 0.000 0.273 545 Q C -1.988 173.775 176.000 -0.395 0.000 1.029 545 Q CA -1.396 54.149 55.803 -0.430 0.000 0.896 545 Q CB 0.023 28.369 28.738 -0.652 0.000 1.182 545 Q HN 0.260 nan 8.270 nan 0.000 0.385 546 P HA -0.024 nan 4.420 nan 0.000 0.268 546 P C -0.503 176.660 177.300 -0.229 0.000 1.205 546 P CA 0.134 63.030 63.100 -0.340 0.000 0.771 546 P CB 0.731 32.178 31.700 -0.422 0.000 0.858 547 E N 0.467 120.588 120.200 -0.131 0.000 2.150 547 E HA -0.125 4.221 4.350 -0.008 0.000 0.193 547 E C 0.330 176.891 176.600 -0.065 0.000 0.985 547 E CA 1.057 57.402 56.400 -0.093 0.000 0.814 547 E CB 0.058 29.724 29.700 -0.056 0.000 0.752 547 E HN 0.402 nan 8.360 nan 0.000 0.466 548 D N -0.593 119.786 120.400 -0.035 0.000 2.375 548 D HA 0.105 4.740 4.640 -0.008 0.000 0.259 548 D C 0.698 177.026 176.300 0.047 0.000 1.235 548 D CA -0.174 53.828 54.000 0.003 0.000 0.924 548 D CB 0.559 41.370 40.800 0.019 0.000 1.143 548 D HN -0.016 nan 8.370 nan 0.000 0.529 549 L N 1.915 123.160 121.223 0.036 0.000 2.013 549 L HA -0.140 4.195 4.340 -0.008 0.000 0.212 549 L C 2.273 179.230 176.870 0.146 0.000 1.073 549 L CA 1.192 56.097 54.840 0.109 0.000 0.753 549 L CB -0.168 41.943 42.059 0.087 0.000 0.890 549 L HN 0.489 nan 8.230 nan 0.000 0.432 550 E N 0.297 120.546 120.200 0.081 0.000 2.077 550 E HA -0.247 4.098 4.350 -0.008 0.000 0.193 550 E C 2.202 178.834 176.600 0.053 0.000 0.989 550 E CA 1.214 57.648 56.400 0.056 0.000 0.800 550 E CB 0.028 29.746 29.700 0.030 0.000 0.746 550 E HN 0.477 nan 8.360 nan 0.000 0.452 551 A N 0.550 123.409 122.820 0.066 0.000 1.930 551 A HA -0.150 4.165 4.320 -0.008 0.000 0.217 551 A C 1.936 179.567 177.584 0.078 0.000 1.175 551 A CA 1.116 53.186 52.037 0.055 0.000 0.627 551 A CB -0.771 18.263 19.000 0.055 0.000 0.815 551 A HN 0.485 nan 8.150 nan 0.000 0.443 552 F N 0.938 120.882 119.950 -0.009 0.000 2.051 552 F HA -0.163 4.359 4.527 -0.008 0.000 0.296 552 F C 2.007 177.806 175.800 -0.001 0.000 1.122 552 F CA 1.741 59.738 58.000 -0.005 0.000 1.201 552 F CB -0.418 38.580 39.000 -0.003 0.000 0.978 552 F HN 0.179 nan 8.300 nan 0.000 0.472 553 I N 0.233 120.765 120.570 -0.064 0.000 2.163 553 I HA -0.351 3.814 4.170 -0.008 0.000 0.243 553 I C 2.623 178.632 176.117 -0.180 0.000 1.085 553 I CA 1.587 62.783 61.300 -0.172 0.000 1.347 553 I CB -0.610 37.386 38.000 -0.007 0.000 1.044 553 I HN 0.140 nan 8.210 nan 0.000 0.408 554 R N 0.700 121.141 120.500 -0.098 0.000 2.117 554 R HA -0.191 4.144 4.340 -0.008 0.000 0.243 554 R C 2.503 178.733 176.300 -0.116 0.000 1.143 554 R CA 1.998 58.047 56.100 -0.084 0.000 0.968 554 R CB -0.429 29.843 30.300 -0.046 0.000 0.863 554 R HN 0.504 nan 8.270 nan 0.000 0.444 555 S N -0.303 115.304 115.700 -0.156 0.000 2.481 555 S HA -0.100 4.366 4.470 -0.008 0.000 0.231 555 S C 1.785 176.261 174.600 -0.207 0.000 0.996 555 S CA 0.708 58.813 58.200 -0.158 0.000 0.942 555 S CB 0.206 63.325 63.200 -0.135 0.000 0.768 555 S HN 0.158 nan 8.310 nan 0.000 0.520 556 Q N 0.916 120.535 119.800 -0.302 0.000 2.398 556 Q HA 0.350 4.686 4.340 -0.008 0.000 0.204 556 Q C 0.163 176.085 176.000 -0.129 0.000 0.932 556 Q CA 0.036 55.676 55.803 -0.272 0.000 0.916 556 Q CB 0.008 28.491 28.738 -0.426 0.000 1.024 556 Q HN 0.472 nan 8.270 nan 0.000 0.504 557 V N 1.713 121.563 119.914 -0.105 0.000 2.763 557 V HA -0.115 4.000 4.120 -0.008 0.000 0.306 557 V C 0.231 176.330 176.094 0.009 0.000 1.059 557 V CA -0.259 62.017 62.300 -0.040 0.000 1.138 557 V CB -0.057 31.737 31.823 -0.048 0.000 0.940 557 V HN 0.258 nan 8.190 nan 0.000 0.489 558 Y N 3.940 124.190 120.300 -0.083 0.000 2.578 558 Y HA 0.252 4.796 4.550 -0.010 0.000 0.339 558 Y C 0.661 176.521 175.900 -0.067 0.000 1.231 558 Y CA 0.642 58.698 58.100 -0.073 0.000 1.461 558 Y CB 0.803 39.198 38.460 -0.108 0.000 1.323 558 Y HN 0.640 nan 8.280 nan 0.000 0.590 559 S N 3.267 118.505 115.700 -0.769 0.000 2.501 559 S HA 0.236 4.701 4.470 -0.008 0.000 0.301 559 S C 0.673 174.711 174.600 -0.937 0.000 1.096 559 S CA -0.348 57.476 58.200 -0.627 0.000 1.063 559 S CB 1.600 64.594 63.200 -0.344 0.000 1.042 559 S HN 0.909 nan 8.310 nan 0.000 0.494 560 T N 2.637 116.899 114.554 -0.487 0.000 3.023 560 T HA 0.042 4.387 4.350 -0.008 0.000 0.266 560 T C 0.018 174.536 174.700 -0.303 0.000 1.093 560 T CA 0.652 62.566 62.100 -0.310 0.000 1.129 560 T CB -0.402 68.385 68.868 -0.134 0.000 0.899 560 T HN 0.630 nan 8.240 nan 0.000 0.491 561 D N 0.698 120.936 120.400 -0.269 0.000 2.399 561 D HA 0.077 4.712 4.640 -0.008 0.000 0.241 561 D C -0.206 176.016 176.300 -0.130 0.000 1.133 561 D CA 0.179 54.053 54.000 -0.211 0.000 0.890 561 D CB 0.406 41.133 40.800 -0.122 0.000 1.201 561 D HN 0.410 nan 8.370 nan 0.000 0.432 562 Y N 0.851 121.133 120.300 -0.030 0.000 2.336 562 Y HA 0.045 4.590 4.550 -0.007 0.000 0.331 562 Y C 1.506 177.411 175.900 0.009 0.000 1.211 562 Y CA -0.487 57.616 58.100 0.005 0.000 1.346 562 Y CB 0.743 39.210 38.460 0.013 0.000 1.271 562 Y HN 0.115 nan 8.280 nan 0.000 0.538 563 N N 0.561 119.381 118.700 0.201 0.000 2.458 563 N HA 0.178 4.913 4.740 -0.008 0.000 0.271 563 N C -1.185 174.375 175.510 0.083 0.000 1.210 563 N CA -0.434 52.633 53.050 0.029 0.000 0.978 563 N CB 1.443 39.832 38.487 -0.163 0.000 1.206 563 N HN 0.525 nan 8.380 nan 0.000 0.536 564 C N 1.364 120.663 119.300 -0.002 0.000 2.307 564 C HA 0.412 4.867 4.460 -0.008 0.000 0.340 564 C C 0.994 175.984 174.990 0.001 0.000 1.275 564 C CA -0.523 58.550 59.018 0.093 0.000 1.811 564 C CB -1.743 26.031 27.740 0.057 0.000 2.372 564 C HN 0.618 nan 8.230 nan 0.000 0.531 565 F N 3.952 123.947 119.950 0.076 0.000 2.765 565 F HA 0.183 4.700 4.527 -0.016 0.000 0.302 565 F C 1.147 176.960 175.800 0.021 0.000 1.111 565 F CA 0.099 58.138 58.000 0.064 0.000 1.359 565 F CB -0.321 38.755 39.000 0.127 0.000 1.097 565 F HN 0.342 nan 8.300 nan 0.000 0.577 566 V N 1.252 121.259 119.914 0.155 0.000 2.655 566 V HA 0.301 4.416 4.120 -0.008 0.000 0.300 566 V C 0.826 176.943 176.094 0.039 0.000 1.044 566 V CA -1.187 61.159 62.300 0.077 0.000 1.095 566 V CB 0.208 32.063 31.823 0.053 0.000 0.952 566 V HN 0.208 nan 8.190 nan 0.000 0.485 567 A N 3.229 126.060 122.820 0.019 0.000 2.483 567 A HA 0.163 4.479 4.320 -0.008 0.000 0.238 567 A C 0.452 178.043 177.584 0.011 0.000 1.070 567 A CA -0.111 51.928 52.037 0.003 0.000 0.770 567 A CB -0.122 18.865 19.000 -0.020 0.000 1.008 567 A HN 0.992 nan 8.150 nan 0.000 0.497 568 D N 1.502 121.918 120.400 0.028 0.000 2.416 568 D HA 0.302 4.938 4.640 -0.008 0.000 0.240 568 D C 0.202 176.549 176.300 0.078 0.000 1.250 568 D CA 0.397 54.446 54.000 0.081 0.000 0.967 568 D CB -0.104 40.768 40.800 0.120 0.000 1.059 568 D HN 0.489 nan 8.370 nan 0.000 0.512 569 S N 3.248 118.969 115.700 0.036 0.000 2.489 569 S HA 0.708 5.173 4.470 -0.008 0.000 0.291 569 S C -0.631 173.993 174.600 0.039 0.000 1.151 569 S CA -0.778 57.376 58.200 -0.077 0.000 1.082 569 S CB 0.775 63.923 63.200 -0.086 0.000 1.019 569 S HN 0.461 nan 8.310 nan 0.000 0.492 570 Y N -1.569 118.724 120.300 -0.013 0.000 2.624 570 Y HA 0.749 5.294 4.550 -0.008 0.000 0.334 570 Y C -0.454 175.458 175.900 0.020 0.000 1.155 570 Y CA -1.134 56.977 58.100 0.019 0.000 1.046 570 Y CB 0.915 39.405 38.460 0.051 0.000 1.316 570 Y HN 0.624 nan 8.280 nan 0.000 0.457 571 T N 1.311 116.002 114.554 0.228 0.000 2.929 571 T HA 0.503 4.848 4.350 -0.008 0.000 0.284 571 T C -1.173 173.770 174.700 0.405 0.000 1.014 571 T CA -0.196 62.007 62.100 0.172 0.000 1.051 571 T CB 0.420 69.357 68.868 0.115 0.000 1.028 571 T HN 0.544 nan 8.240 nan 0.000 0.485 572 W N 2.745 124.096 121.300 0.086 0.000 2.485 572 W HA 0.532 5.188 4.660 -0.006 0.000 0.364 572 W C -1.933 174.616 176.519 0.051 0.000 1.171 572 W CA -2.060 55.338 57.345 0.088 0.000 1.304 572 W CB -0.596 28.901 29.460 0.061 0.000 1.335 572 W HN 0.566 nan 8.180 nan 0.000 0.643 573 P HA -0.038 nan 4.420 nan 0.000 0.271 573 P C 0.787 178.172 177.300 0.141 0.000 1.238 573 P CA 0.214 63.387 63.100 0.121 0.000 0.794 573 P CB 0.540 32.268 31.700 0.047 0.000 0.959 574 E N 0.724 120.979 120.200 0.092 0.000 2.216 574 E HA -0.176 4.170 4.350 -0.008 0.000 0.192 574 E C 1.389 178.036 176.600 0.079 0.000 0.988 574 E CA 0.599 57.049 56.400 0.083 0.000 0.834 574 E CB -0.340 29.392 29.700 0.053 0.000 0.772 574 E HN 0.568 nan 8.360 nan 0.000 0.479 575 E N 2.046 122.286 120.200 0.066 0.000 2.107 575 E HA -0.075 4.270 4.350 -0.008 0.000 0.191 575 E C 0.971 177.618 176.600 0.079 0.000 0.982 575 E CA 0.844 57.277 56.400 0.055 0.000 0.809 575 E CB -0.088 29.631 29.700 0.032 0.000 0.756 575 E HN 0.259 nan 8.360 nan 0.000 0.459 579 V N 3.358 123.285 119.914 0.022 0.000 2.364 579 V HA 0.382 4.498 4.120 -0.008 0.000 0.272 579 V C 0.046 176.148 176.094 0.014 0.000 1.036 579 V CA -0.410 61.898 62.300 0.012 0.000 0.880 579 V CB 1.048 32.870 31.823 -0.002 0.000 0.991 579 V HN 0.683 nan 8.190 nan 0.000 0.460 580 K N 0.000 120.410 120.400 0.017 0.000 2.780 580 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 580 K CA 0.000 56.296 56.287 0.015 0.000 0.838 580 K CB 0.000 32.512 32.500 0.020 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543