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 3dm6_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLXXX DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.666 176.600 0.111 0.000 1.382 1 E CA 0.000 56.450 56.400 0.084 0.000 0.976 1 E CB 0.000 29.744 29.700 0.072 0.000 0.812 2 M N 0.666 120.322 119.600 0.093 0.000 2.421 2 M HA 0.200 4.680 4.480 -0.001 0.000 0.258 2 M C 0.125 176.468 176.300 0.073 0.000 1.122 2 M CA 0.138 55.499 55.300 0.101 0.000 1.078 2 M CB 1.257 33.920 32.600 0.106 0.000 1.380 2 M HN -0.192 nan 8.290 nan 0.000 0.499 3 V N 2.357 122.303 119.914 0.052 0.000 2.788 3 V HA -0.090 4.030 4.120 -0.001 0.000 0.307 3 V C 0.372 176.468 176.094 0.003 0.000 1.069 3 V CA 0.450 62.764 62.300 0.023 0.000 1.173 3 V CB 0.105 31.932 31.823 0.008 0.000 0.925 3 V HN 0.534 nan 8.190 nan 0.000 0.492 4 D N 2.114 122.508 120.400 -0.010 0.000 3.012 4 D HA -0.186 4.454 4.640 -0.001 0.000 0.222 4 D C 1.016 177.279 176.300 -0.062 0.000 1.167 4 D CA 1.292 55.272 54.000 -0.033 0.000 0.854 4 D CB -1.072 39.703 40.800 -0.042 0.000 1.107 4 D HN 0.956 nan 8.370 nan 0.000 0.421 5 N N 0.200 118.878 118.700 -0.038 0.000 2.521 5 N HA -0.074 4.666 4.740 -0.001 0.000 0.188 5 N C 0.357 175.835 175.510 -0.054 0.000 1.146 5 N CA 0.421 53.439 53.050 -0.054 0.000 0.893 5 N CB 0.048 38.556 38.487 0.035 0.000 0.975 5 N HN 0.365 nan 8.380 nan 0.000 0.451 6 L N 0.420 121.609 121.223 -0.057 0.000 2.329 6 L HA 0.532 4.872 4.340 -0.001 0.000 0.279 6 L C 0.074 176.831 176.870 -0.188 0.000 1.014 6 L CA -0.868 53.915 54.840 -0.095 0.000 0.814 6 L CB 1.558 43.617 42.059 0.000 0.000 1.257 6 L HN -0.044 nan 8.230 nan 0.000 0.424 7 R N 1.245 121.459 120.500 -0.477 0.000 2.912 7 R HA 0.928 5.268 4.340 -0.001 0.000 0.262 7 R C -0.666 175.011 176.300 -1.038 0.000 1.057 7 R CA -1.085 54.663 56.100 -0.586 0.000 0.981 7 R CB 2.114 32.175 30.300 -0.398 0.000 1.201 7 R HN 0.744 nan 8.270 nan 0.000 0.484 8 G N 0.889 109.350 108.800 -0.565 0.000 2.299 8 G HA2 0.158 4.118 3.960 -0.001 0.000 0.312 8 G HA3 0.158 4.118 3.960 -0.001 0.000 0.312 8 G C -1.606 173.212 174.900 -0.136 0.000 1.654 8 G CA -0.982 43.941 45.100 -0.296 0.000 0.912 8 G HN 0.369 nan 8.290 nan 0.000 0.667 9 K N 1.158 121.580 120.400 0.037 0.000 2.484 9 K HA 0.314 4.634 4.320 -0.001 0.000 0.280 9 K C 1.189 177.753 176.600 -0.061 0.000 1.013 9 K CA 0.168 56.452 56.287 -0.006 0.000 1.029 9 K CB 0.518 33.033 32.500 0.024 0.000 0.902 9 K HN 0.565 nan 8.250 nan 0.000 0.481 10 S N 3.511 119.170 115.700 -0.068 0.000 2.752 10 S HA 0.143 4.612 4.470 -0.001 0.000 0.329 10 S C 0.753 175.326 174.600 -0.045 0.000 1.204 10 S CA 0.912 59.068 58.200 -0.073 0.000 1.252 10 S CB -0.947 62.231 63.200 -0.036 0.000 1.053 10 S HN 0.895 nan 8.310 nan 0.000 0.533 11 G N 4.048 112.813 108.800 -0.058 0.000 2.151 11 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.140 11 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.140 11 G C 0.109 175.018 174.900 0.015 0.000 1.020 11 G CA 0.119 45.215 45.100 -0.007 0.000 0.688 11 G HN 0.677 nan 8.290 nan 0.000 0.500 12 Q N -0.499 119.315 119.800 0.023 0.000 2.093 12 Q HA 0.496 4.836 4.340 -0.001 0.000 0.217 12 Q C 0.750 176.924 176.000 0.290 0.000 0.785 12 Q CA 0.159 56.040 55.803 0.129 0.000 1.038 12 Q CB 2.115 30.905 28.738 0.086 0.000 1.190 12 Q HN 1.669 nan 8.270 nan 0.000 0.468 13 G N 0.679 109.528 108.800 0.082 0.000 2.617 13 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 13 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 13 G C -1.384 173.456 174.900 -0.100 0.000 1.214 13 G CA -1.065 44.040 45.100 0.009 0.000 0.796 13 G HN 0.083 nan 8.290 nan 0.000 0.654 14 Y N 0.439 120.678 120.300 -0.101 0.000 2.308 14 Y HA 0.675 5.225 4.550 -0.001 0.000 0.329 14 Y C 0.795 176.622 175.900 -0.123 0.000 1.111 14 Y CA 0.068 58.086 58.100 -0.136 0.000 1.179 14 Y CB 1.450 39.835 38.460 -0.124 0.000 1.201 14 Y HN 0.807 nan 8.280 nan 0.000 0.483 15 Y N -0.092 120.223 120.300 0.025 0.000 2.581 15 Y HA 0.800 5.350 4.550 -0.001 0.000 0.345 15 Y C -1.830 174.080 175.900 0.016 0.000 1.036 15 Y CA -1.777 56.311 58.100 -0.019 0.000 1.042 15 Y CB 0.858 39.336 38.460 0.030 0.000 1.289 15 Y HN 0.436 nan 8.280 nan 0.000 0.471 16 V N 1.603 121.657 119.914 0.235 0.000 2.769 16 V HA 0.426 4.546 4.120 -0.001 0.000 0.312 16 V C -0.729 175.481 176.094 0.194 0.000 1.061 16 V CA -0.796 61.592 62.300 0.147 0.000 0.931 16 V CB 1.897 33.740 31.823 0.034 0.000 1.010 16 V HN 0.973 nan 8.190 nan 0.000 0.433 17 E N 4.593 124.903 120.200 0.183 0.000 2.331 17 E HA 0.501 4.851 4.350 -0.001 0.000 0.272 17 E C -0.937 175.723 176.600 0.101 0.000 1.036 17 E CA -0.179 56.323 56.400 0.169 0.000 0.864 17 E CB 1.042 30.870 29.700 0.214 0.000 1.035 17 E HN 0.616 nan 8.360 nan 0.000 0.408 18 M N 1.319 120.965 119.600 0.077 0.000 2.569 18 M HA 0.281 4.761 4.480 -0.001 0.000 0.279 18 M C -0.856 175.479 176.300 0.059 0.000 1.253 18 M CA -0.895 54.428 55.300 0.038 0.000 0.867 18 M CB 2.491 35.086 32.600 -0.009 0.000 1.727 18 M HN 0.442 nan 8.290 nan 0.000 0.467 19 T N -0.178 114.409 114.554 0.055 0.000 2.841 19 T HA 0.803 5.153 4.350 -0.001 0.000 0.283 19 T C -0.592 174.159 174.700 0.086 0.000 1.000 19 T CA -0.814 61.327 62.100 0.068 0.000 0.977 19 T CB 1.404 70.308 68.868 0.059 0.000 0.979 19 T HN 0.574 nan 8.240 nan 0.000 0.446 20 V N -0.662 119.305 119.914 0.089 0.000 2.588 20 V HA 1.001 5.121 4.120 -0.001 0.000 0.304 20 V C 0.539 176.750 176.094 0.194 0.000 1.042 20 V CA -0.074 62.281 62.300 0.091 0.000 0.877 20 V CB 0.459 32.196 31.823 -0.144 0.000 0.996 20 V HN 1.785 nan 8.190 nan 0.000 0.425 21 G N 3.010 111.939 108.800 0.216 0.000 2.663 21 G HA2 0.146 4.106 3.960 -0.001 0.000 0.686 21 G HA3 0.146 4.106 3.960 -0.001 0.000 0.686 21 G C -0.553 174.431 174.900 0.140 0.000 1.288 21 G CA -0.368 44.868 45.100 0.228 0.000 0.836 21 G HN 1.436 nan 8.290 nan 0.000 0.584 22 S N 2.633 118.403 115.700 0.116 0.000 2.659 22 S HA 0.695 5.164 4.470 -0.001 0.000 0.312 22 S C -2.192 172.441 174.600 0.056 0.000 1.114 22 S CA -0.809 57.437 58.200 0.077 0.000 1.063 22 S CB 2.374 65.617 63.200 0.071 0.000 0.996 22 S HN 0.759 nan 8.310 nan 0.000 0.478 23 P HA 0.110 nan 4.420 nan 0.000 0.267 23 P C -2.661 174.673 177.300 0.055 0.000 1.201 23 P CA -1.092 62.031 63.100 0.039 0.000 0.775 23 P CB -0.833 30.880 31.700 0.022 0.000 0.854 24 P HA 0.003 nan 4.420 nan 0.000 0.264 24 P C -0.566 176.771 177.300 0.063 0.000 1.183 24 P CA 0.649 63.789 63.100 0.068 0.000 0.763 24 P CB 0.401 32.132 31.700 0.052 0.000 0.807 25 Q N 0.881 120.733 119.800 0.085 0.000 2.333 25 Q HA 0.330 4.669 4.340 -0.001 0.000 0.265 25 Q C -0.209 175.830 176.000 0.065 0.000 0.989 25 Q CA -0.492 55.354 55.803 0.071 0.000 0.842 25 Q CB 1.465 30.267 28.738 0.107 0.000 1.262 25 Q HN 0.309 nan 8.270 nan 0.000 0.451 26 T N 3.604 118.186 114.554 0.046 0.000 2.794 26 T HA 0.481 4.831 4.350 -0.001 0.000 0.296 26 T C -0.523 174.205 174.700 0.046 0.000 0.949 26 T CA 0.068 62.197 62.100 0.049 0.000 1.101 26 T CB 0.106 69.001 68.868 0.045 0.000 0.905 26 T HN 0.320 nan 8.240 nan 0.000 0.516 27 L N 3.868 125.125 121.223 0.056 0.000 2.424 27 L HA 0.465 4.804 4.340 -0.001 0.000 0.258 27 L C -0.069 176.839 176.870 0.063 0.000 0.995 27 L CA -0.946 53.925 54.840 0.052 0.000 0.821 27 L CB 2.339 44.431 42.059 0.054 0.000 1.383 27 L HN 0.535 nan 8.230 nan 0.000 0.410 28 N N 2.335 121.053 118.700 0.030 0.000 2.426 28 N HA 0.496 5.236 4.740 -0.001 0.000 0.275 28 N C -1.220 174.348 175.510 0.096 0.000 1.019 28 N CA -0.641 52.418 53.050 0.014 0.000 0.941 28 N CB 1.430 39.723 38.487 -0.323 0.000 1.123 28 N HN 0.220 nan 8.380 nan 0.000 0.486 29 I N 3.376 124.034 120.570 0.147 0.000 2.382 29 I HA 0.184 4.354 4.170 -0.001 0.000 0.286 29 I C 0.027 176.170 176.117 0.044 0.000 1.002 29 I CA -0.787 60.585 61.300 0.120 0.000 1.135 29 I CB 1.167 39.228 38.000 0.101 0.000 1.288 29 I HN 0.455 nan 8.210 nan 0.000 0.448 30 L N 7.952 129.084 121.223 -0.151 0.000 2.513 30 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 30 L C -0.140 176.577 176.870 -0.255 0.000 1.187 30 L CA 0.373 54.959 54.840 -0.423 0.000 0.895 30 L CB 0.602 41.934 42.059 -1.212 0.000 1.147 30 L HN 0.332 nan 8.230 nan 0.000 0.483 31 V N 5.265 125.072 119.914 -0.178 0.000 2.427 31 V HA 0.202 4.322 4.120 -0.001 0.000 0.268 31 V C -0.251 175.740 176.094 -0.172 0.000 1.046 31 V CA -0.122 62.077 62.300 -0.169 0.000 0.970 31 V CB 0.902 32.640 31.823 -0.143 0.000 1.001 31 V HN 0.806 nan 8.190 nan 0.000 0.476 32 D N 3.206 123.509 120.400 -0.162 0.000 2.421 32 D HA 0.220 4.859 4.640 -0.001 0.000 0.254 32 D C 1.037 177.298 176.300 -0.065 0.000 1.238 32 D CA -0.185 53.752 54.000 -0.105 0.000 0.919 32 D CB 1.681 42.428 40.800 -0.087 0.000 1.152 32 D HN 0.559 nan 8.370 nan 0.000 0.552 33 T N -0.089 114.430 114.554 -0.058 0.000 3.160 33 T HA 0.161 4.510 4.350 -0.001 0.000 0.257 33 T C 1.363 176.176 174.700 0.188 0.000 1.147 33 T CA 0.213 62.317 62.100 0.008 0.000 1.064 33 T CB 0.193 68.950 68.868 -0.186 0.000 0.949 33 T HN 0.311 nan 8.240 nan 0.000 0.526 34 G N 0.960 109.846 108.800 0.144 0.000 3.820 34 G HA2 0.512 4.472 3.960 -0.001 0.000 0.293 34 G HA3 0.512 4.472 3.960 -0.001 0.000 0.293 34 G C -0.023 174.974 174.900 0.162 0.000 1.152 34 G CA -0.033 45.194 45.100 0.212 0.000 0.921 34 G HN 0.764 nan 8.290 nan 0.000 0.544 35 S N -2.187 113.557 115.700 0.074 0.000 2.636 35 S HA 0.584 5.053 4.470 -0.001 0.000 0.268 35 S C -0.186 174.427 174.600 0.021 0.000 1.159 35 S CA -0.402 57.830 58.200 0.052 0.000 0.815 35 S CB 1.527 64.879 63.200 0.254 0.000 1.130 35 S HN -0.007 nan 8.310 nan 0.000 0.471 36 S N 0.216 115.934 115.700 0.029 0.000 2.846 36 S HA 0.395 4.864 4.470 -0.001 0.000 0.249 36 S C -0.652 174.025 174.600 0.127 0.000 1.028 36 S CA -0.445 57.784 58.200 0.048 0.000 1.043 36 S CB -0.422 62.778 63.200 0.001 0.000 0.990 36 S HN 0.649 nan 8.310 nan 0.000 0.564 37 N N 1.399 120.215 118.700 0.193 0.000 2.417 37 N HA 0.389 5.128 4.740 -0.001 0.000 0.274 37 N C -1.246 174.461 175.510 0.330 0.000 0.987 37 N CA -0.407 52.805 53.050 0.270 0.000 0.912 37 N CB 0.916 39.603 38.487 0.333 0.000 1.177 37 N HN 0.296 nan 8.380 nan 0.000 0.490 38 F N 2.862 122.881 119.950 0.116 0.000 2.466 38 F HA 0.500 5.026 4.527 -0.001 0.000 0.363 38 F C -0.019 175.775 175.800 -0.011 0.000 1.109 38 F CA -0.556 57.464 58.000 0.033 0.000 1.161 38 F CB 0.172 39.187 39.000 0.025 0.000 1.117 38 F HN 0.421 nan 8.300 nan 0.000 0.539 39 A N 5.677 128.364 122.820 -0.223 0.000 2.498 39 A HA 0.783 5.103 4.320 -0.001 0.000 0.298 39 A C -1.341 175.949 177.584 -0.490 0.000 1.075 39 A CA -0.521 51.208 52.037 -0.514 0.000 0.714 39 A CB 1.828 20.354 19.000 -0.790 0.000 1.299 39 A HN 0.880 nan 8.150 nan 0.000 0.407 40 V N -0.893 118.739 119.914 -0.471 0.000 2.888 40 V HA 0.873 4.993 4.120 -0.001 0.000 0.309 40 V C 0.365 176.420 176.094 -0.065 0.000 1.114 40 V CA -0.295 61.870 62.300 -0.226 0.000 0.940 40 V CB 1.143 32.762 31.823 -0.339 0.000 1.021 40 V HN 1.808 nan 8.190 nan 0.000 0.426 41 G N 2.010 110.887 108.800 0.129 0.000 2.202 41 G HA2 0.485 4.444 3.960 -0.001 0.000 0.251 41 G HA3 0.485 4.444 3.960 -0.001 0.000 0.251 41 G C 0.534 175.480 174.900 0.078 0.000 1.219 41 G CA 0.295 45.428 45.100 0.055 0.000 0.943 41 G HN 2.033 nan 8.290 nan 0.000 0.465 42 A N 1.728 124.562 122.820 0.022 0.000 2.594 42 A HA 0.782 5.102 4.320 -0.001 0.000 0.292 42 A C 0.581 178.082 177.584 -0.138 0.000 1.026 42 A CA 0.615 52.717 52.037 0.109 0.000 0.983 42 A CB 0.163 19.245 19.000 0.138 0.000 1.233 42 A HN 1.958 nan 8.150 nan 0.000 0.519 43 A N 0.535 123.027 122.820 -0.548 0.000 2.566 43 A HA 0.755 5.075 4.320 -0.001 0.000 0.297 43 A C -3.282 173.668 177.584 -1.057 0.000 1.059 43 A CA -1.368 50.204 52.037 -0.774 0.000 0.691 43 A CB 0.913 19.736 19.000 -0.295 0.000 1.282 43 A HN 0.047 nan 8.150 nan 0.000 0.401 44 P HA 0.116 nan 4.420 nan 0.000 0.266 44 P C -0.842 176.283 177.300 -0.292 0.000 1.186 44 P CA 0.709 63.486 63.100 -0.539 0.000 0.767 44 P CB 0.237 31.816 31.700 -0.202 0.000 0.820 45 H N 3.330 122.210 119.070 -0.317 0.000 3.029 45 H HA 0.180 4.736 4.556 -0.001 0.000 0.358 45 H C -1.941 173.224 175.328 -0.271 0.000 1.129 45 H CA -1.733 54.136 56.048 -0.299 0.000 1.230 45 H CB 2.269 31.806 29.762 -0.375 0.000 1.827 45 H HN 0.112 nan 8.280 nan 0.000 0.530 46 P HA -0.125 nan 4.420 nan 0.000 0.221 46 P C 0.835 178.116 177.300 -0.032 0.000 1.141 46 P CA 1.368 64.252 63.100 -0.359 0.000 0.794 46 P CB -0.034 31.251 31.700 -0.692 0.000 0.764 47 F N -1.995 118.045 119.950 0.150 0.000 2.706 47 F HA 0.225 4.752 4.527 -0.001 0.000 0.308 47 F C 1.160 176.721 175.800 -0.398 0.000 1.095 47 F CA -0.650 57.289 58.000 -0.101 0.000 1.244 47 F CB 0.493 39.471 39.000 -0.036 0.000 1.063 47 F HN -0.280 nan 8.300 nan 0.000 0.582 48 L N 1.303 122.402 121.223 -0.206 0.000 2.275 48 L HA 0.260 4.600 4.340 -0.001 0.000 0.288 48 L C 1.016 177.742 176.870 -0.241 0.000 1.046 48 L CA -0.576 54.056 54.840 -0.347 0.000 0.805 48 L CB 0.896 42.729 42.059 -0.376 0.000 1.193 48 L HN 0.142 nan 8.230 nan 0.000 0.426 49 H N 3.506 122.550 119.070 -0.043 0.000 2.529 49 H HA 0.090 4.645 4.556 -0.000 0.000 0.277 49 H C 0.344 175.671 175.328 -0.002 0.000 0.999 49 H CA 0.407 56.444 56.048 -0.017 0.000 1.256 49 H CB 0.297 30.036 29.762 -0.038 0.000 1.402 49 H HN 0.585 nan 8.280 nan 0.000 0.566 50 R N -0.908 119.648 120.500 0.093 0.000 2.741 50 R HA 0.412 4.751 4.340 -0.001 0.000 0.274 50 R C -1.792 174.588 176.300 0.133 0.000 1.029 50 R CA -1.007 55.123 56.100 0.050 0.000 0.880 50 R CB 1.737 32.032 30.300 -0.009 0.000 1.264 50 R HN 0.040 nan 8.270 nan 0.000 0.465 51 Y N -3.012 117.266 120.300 -0.037 0.000 2.732 51 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 51 Y C -1.775 174.151 175.900 0.044 0.000 1.203 51 Y CA -1.641 56.444 58.100 -0.025 0.000 1.092 51 Y CB 0.384 38.802 38.460 -0.070 0.000 1.345 51 Y HN 0.594 nan 8.280 nan 0.000 0.458 52 Y N 3.551 123.904 120.300 0.088 0.000 2.632 52 Y HA 0.193 4.742 4.550 -0.001 0.000 0.329 52 Y C -0.190 175.705 175.900 -0.009 0.000 1.174 52 Y CA -0.227 57.867 58.100 -0.011 0.000 1.469 52 Y CB 0.730 39.170 38.460 -0.034 0.000 1.242 52 Y HN 0.578 nan 8.280 nan 0.000 0.540 53 Q N 7.602 127.195 119.800 -0.345 0.000 2.563 53 Q HA 0.211 4.551 4.340 -0.001 0.000 0.232 53 Q C 1.019 176.628 176.000 -0.653 0.000 1.106 53 Q CA -0.364 55.202 55.803 -0.395 0.000 0.913 53 Q CB 0.813 29.377 28.738 -0.291 0.000 1.175 53 Q HN 0.851 nan 8.270 nan 0.000 0.540 54 R N 1.134 121.098 120.500 -0.893 0.000 2.117 54 R HA -0.236 4.104 4.340 -0.001 0.000 0.243 54 R C 2.191 178.160 176.300 -0.551 0.000 1.143 54 R CA 2.003 57.463 56.100 -1.066 0.000 0.968 54 R CB 0.117 29.725 30.300 -1.153 0.000 0.863 54 R HN 0.599 nan 8.270 nan 0.000 0.444 55 Q N 0.670 120.267 119.800 -0.340 0.000 2.135 55 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 55 Q C 1.760 177.685 176.000 -0.125 0.000 0.981 55 Q CA 1.554 57.256 55.803 -0.167 0.000 0.856 55 Q CB -0.404 28.265 28.738 -0.116 0.000 0.902 55 Q HN 0.425 nan 8.270 nan 0.000 0.425 56 L N 1.395 122.522 121.223 -0.160 0.000 2.599 56 L HA 0.158 4.497 4.340 -0.001 0.000 0.230 56 L C 0.962 177.796 176.870 -0.061 0.000 1.141 56 L CA -0.158 54.621 54.840 -0.101 0.000 0.877 56 L CB 0.234 42.228 42.059 -0.109 0.000 1.009 56 L HN 0.018 nan 8.230 nan 0.000 0.447 57 S N -0.752 114.914 115.700 -0.058 0.000 2.433 57 S HA 0.209 4.679 4.470 -0.001 0.000 0.310 57 S C 1.155 175.802 174.600 0.078 0.000 1.097 57 S CA -0.611 57.609 58.200 0.035 0.000 1.103 57 S CB 1.300 64.558 63.200 0.098 0.000 0.992 57 S HN 0.274 nan 8.310 nan 0.000 0.469 58 S N 2.935 118.677 115.700 0.070 0.000 2.561 58 S HA -0.037 4.433 4.470 -0.001 0.000 0.225 58 S C 1.256 175.907 174.600 0.085 0.000 0.977 58 S CA 0.764 59.004 58.200 0.067 0.000 0.926 58 S CB -0.531 62.696 63.200 0.045 0.000 0.769 58 S HN 0.857 nan 8.310 nan 0.000 0.533 59 T N -2.608 112.016 114.554 0.117 0.000 3.010 59 T HA 0.215 4.564 4.350 -0.001 0.000 0.257 59 T C 0.180 174.969 174.700 0.147 0.000 1.020 59 T CA -0.540 61.629 62.100 0.114 0.000 0.938 59 T CB -0.618 68.315 68.868 0.109 0.000 1.049 59 T HN 0.392 nan 8.240 nan 0.000 0.522 60 Y N 3.832 124.179 120.300 0.079 0.000 2.697 60 Y HA 0.353 4.903 4.550 -0.001 0.000 0.349 60 Y C 0.335 176.276 175.900 0.067 0.000 1.120 60 Y CA -1.216 56.942 58.100 0.096 0.000 1.468 60 Y CB -0.024 38.482 38.460 0.075 0.000 1.182 60 Y HN 0.023 nan 8.280 nan 0.000 0.525 61 R N 4.610 124.842 120.500 -0.446 0.000 2.459 61 R HA 0.163 4.503 4.340 -0.001 0.000 0.281 61 R C -0.556 175.178 176.300 -0.943 0.000 1.050 61 R CA -0.645 55.162 56.100 -0.488 0.000 1.055 61 R CB 0.606 30.773 30.300 -0.222 0.000 1.045 61 R HN 0.679 nan 8.270 nan 0.000 0.495 62 D N 2.298 122.350 120.400 -0.579 0.000 2.175 62 D HA 0.114 4.753 4.640 -0.001 0.000 0.248 62 D C 0.319 176.531 176.300 -0.147 0.000 1.047 62 D CA -0.239 53.553 54.000 -0.346 0.000 0.883 62 D CB 1.414 42.185 40.800 -0.048 0.000 1.180 62 D HN 0.380 nan 8.370 nan 0.000 0.438 63 L N 3.229 124.417 121.223 -0.058 0.000 2.640 63 L HA 0.172 4.511 4.340 -0.001 0.000 0.230 63 L C 1.602 178.483 176.870 0.018 0.000 1.123 63 L CA -0.106 54.726 54.840 -0.014 0.000 0.900 63 L CB 0.064 42.129 42.059 0.010 0.000 1.146 63 L HN 0.522 nan 8.230 nan 0.000 0.484 64 R N -1.309 119.212 120.500 0.034 0.000 4.037 64 R HA -0.247 4.093 4.340 -0.001 0.000 0.418 64 R C 0.657 176.987 176.300 0.049 0.000 0.701 64 R CA 1.377 57.502 56.100 0.042 0.000 1.660 64 R CB -1.343 28.973 30.300 0.027 0.000 2.238 64 R HN 0.106 nan 8.270 nan 0.000 0.429 65 K N 1.518 121.947 120.400 0.049 0.000 2.436 65 K HA 0.222 4.542 4.320 -0.001 0.000 0.275 65 K C 0.488 177.132 176.600 0.074 0.000 0.999 65 K CA 1.065 57.385 56.287 0.055 0.000 0.980 65 K CB 0.752 33.284 32.500 0.053 0.000 0.919 65 K HN 0.322 nan 8.250 nan 0.000 0.484 66 G N 0.661 109.504 108.800 0.072 0.000 2.509 66 G HA2 0.642 4.601 3.960 -0.001 0.000 0.328 66 G HA3 0.642 4.601 3.960 -0.001 0.000 0.328 66 G C -1.431 173.530 174.900 0.103 0.000 1.194 66 G CA -0.547 44.608 45.100 0.091 0.000 0.967 66 G HN 0.509 nan 8.290 nan 0.000 0.488 67 V N -0.402 119.594 119.914 0.137 0.000 3.087 67 V HA 0.748 4.867 4.120 -0.001 0.000 0.306 67 V C -2.072 174.113 176.094 0.152 0.000 1.187 67 V CA -0.796 61.589 62.300 0.142 0.000 0.999 67 V CB 2.284 34.216 31.823 0.182 0.000 1.049 67 V HN 0.878 nan 8.190 nan 0.000 0.431 68 Y N 3.857 124.074 120.300 -0.139 0.000 2.433 68 Y HA 0.772 5.322 4.550 -0.000 0.000 0.337 68 Y C -1.499 174.087 175.900 -0.525 0.000 1.026 68 Y CA -0.697 57.220 58.100 -0.305 0.000 1.037 68 Y CB 2.191 40.534 38.460 -0.194 0.000 1.245 68 Y HN 0.392 nan 8.280 nan 0.000 0.443 69 V N 8.549 127.499 119.914 -1.606 0.000 2.488 69 V HA 0.469 4.589 4.120 -0.001 0.000 0.293 69 V C -2.571 172.474 176.094 -1.747 0.000 1.027 69 V CA -1.593 59.748 62.300 -1.598 0.000 0.862 69 V CB 1.908 32.725 31.823 -1.677 0.000 1.008 69 V HN 0.653 nan 8.190 nan 0.000 0.428 70 P HA 0.509 nan 4.420 nan 0.000 0.296 70 P C -1.591 175.296 177.300 -0.688 0.000 1.306 70 P CA -0.361 62.235 63.100 -0.839 0.000 0.818 70 P CB 1.078 32.518 31.700 -0.433 0.000 0.969 71 Y N -0.358 119.834 120.300 -0.180 0.000 2.602 71 Y HA 0.297 4.846 4.550 -0.000 0.000 0.330 71 Y C 2.289 178.179 175.900 -0.017 0.000 1.114 71 Y CA -0.472 57.595 58.100 -0.055 0.000 1.182 71 Y CB 0.320 38.798 38.460 0.030 0.000 1.305 71 Y HN 0.190 nan 8.280 nan 0.000 0.502 72 T N -0.376 114.287 114.554 0.183 0.000 2.778 72 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 72 T C 1.491 176.254 174.700 0.106 0.000 1.050 72 T CA 1.786 63.945 62.100 0.098 0.000 1.137 72 T CB -0.069 68.834 68.868 0.058 0.000 0.860 72 T HN 0.573 nan 8.240 nan 0.000 0.468 73 Q N -0.400 119.490 119.800 0.149 0.000 2.141 73 Q HA 0.274 4.614 4.340 -0.001 0.000 0.194 73 Q C 1.402 177.499 176.000 0.162 0.000 0.975 73 Q CA 0.857 56.734 55.803 0.125 0.000 0.834 73 Q CB 0.212 29.004 28.738 0.089 0.000 0.916 73 Q HN 0.523 nan 8.270 nan 0.000 0.484 74 G N 0.232 109.182 108.800 0.249 0.000 3.021 74 G HA2 0.570 4.530 3.960 -0.001 0.000 0.290 74 G HA3 0.570 4.530 3.960 -0.001 0.000 0.290 74 G C -1.469 173.616 174.900 0.309 0.000 1.291 74 G CA -0.587 44.675 45.100 0.270 0.000 0.834 74 G HN 0.070 nan 8.290 nan 0.000 0.564 75 K N -0.879 119.659 120.400 0.229 0.000 2.597 75 K HA 0.384 4.703 4.320 -0.001 0.000 0.282 75 K C -1.604 174.972 176.600 -0.040 0.000 0.975 75 K CA -0.928 55.309 56.287 -0.082 0.000 0.867 75 K CB 1.987 34.350 32.500 -0.228 0.000 1.465 75 K HN 0.885 nan 8.250 nan 0.000 0.417 76 W N 0.517 121.685 121.300 -0.220 0.000 3.032 76 W HA 0.597 5.257 4.660 -0.000 0.000 0.341 76 W C -1.198 175.270 176.519 -0.086 0.000 1.202 76 W CA -0.836 56.395 57.345 -0.190 0.000 1.132 76 W CB 1.019 30.204 29.460 -0.458 0.000 1.465 76 W HN 0.808 nan 8.180 nan 0.000 0.576 77 E N 0.893 121.349 120.200 0.428 0.000 2.393 77 E HA 0.855 5.204 4.350 -0.001 0.000 0.273 77 E C -0.487 176.359 176.600 0.411 0.000 0.918 77 E CA -0.969 55.666 56.400 0.390 0.000 0.773 77 E CB 2.690 32.548 29.700 0.264 0.000 1.275 77 E HN 0.798 nan 8.360 nan 0.000 0.451 78 G N 0.632 109.638 108.800 0.343 0.000 2.428 78 G HA2 0.313 4.273 3.960 -0.001 0.000 0.304 78 G HA3 0.313 4.273 3.960 -0.001 0.000 0.304 78 G C -1.644 173.366 174.900 0.184 0.000 1.303 78 G CA -0.906 44.325 45.100 0.218 0.000 0.825 78 G HN 0.481 nan 8.290 nan 0.000 0.484 79 E N 0.136 120.423 120.200 0.145 0.000 2.156 79 E HA 0.519 4.868 4.350 -0.001 0.000 0.279 79 E C 0.027 176.728 176.600 0.169 0.000 0.965 79 E CA -0.463 56.026 56.400 0.148 0.000 0.789 79 E CB 2.211 31.996 29.700 0.142 0.000 1.098 79 E HN 0.336 nan 8.360 nan 0.000 0.397 80 L N 1.824 123.139 121.223 0.154 0.000 2.476 80 L HA 0.625 4.964 4.340 -0.001 0.000 0.255 80 L C 0.762 177.724 176.870 0.153 0.000 1.218 80 L CA 0.039 54.966 54.840 0.144 0.000 0.819 80 L CB 0.582 42.710 42.059 0.114 0.000 1.119 80 L HN 0.746 nan 8.230 nan 0.000 0.485 81 G N -0.728 108.146 108.800 0.123 0.000 2.340 81 G HA2 0.371 4.330 3.960 -0.001 0.000 0.300 81 G HA3 0.371 4.330 3.960 -0.001 0.000 0.300 81 G C -1.102 173.835 174.900 0.062 0.000 1.488 81 G CA -0.483 44.642 45.100 0.042 0.000 0.878 81 G HN 0.593 nan 8.290 nan 0.000 0.618 82 T N -0.990 113.553 114.554 -0.018 0.000 2.944 82 T HA 0.828 5.178 4.350 -0.001 0.000 0.284 82 T C -0.678 174.087 174.700 0.107 0.000 1.010 82 T CA -0.548 61.585 62.100 0.055 0.000 1.025 82 T CB 2.596 71.483 68.868 0.031 0.000 1.079 82 T HN 0.724 nan 8.240 nan 0.000 0.516 83 D N -0.876 119.622 120.400 0.164 0.000 2.792 83 D HA 0.316 4.955 4.640 -0.001 0.000 0.335 83 D C -1.396 175.012 176.300 0.180 0.000 1.353 83 D CA -0.685 53.437 54.000 0.205 0.000 0.839 83 D CB 1.339 42.336 40.800 0.329 0.000 1.396 83 D HN 0.571 nan 8.370 nan 0.000 0.479 84 L N 0.924 122.251 121.223 0.172 0.000 2.292 84 L HA 0.633 4.973 4.340 -0.001 0.000 0.284 84 L C -0.305 176.666 176.870 0.168 0.000 1.065 84 L CA -0.748 54.182 54.840 0.150 0.000 0.806 84 L CB 1.511 43.639 42.059 0.115 0.000 1.175 84 L HN 0.076 nan 8.230 nan 0.000 0.431 85 V N 1.853 121.878 119.914 0.185 0.000 2.709 85 V HA 0.611 4.731 4.120 -0.001 0.000 0.308 85 V C -0.332 175.860 176.094 0.164 0.000 1.062 85 V CA -0.436 61.981 62.300 0.195 0.000 0.901 85 V CB 2.174 34.168 31.823 0.286 0.000 1.003 85 V HN 0.921 nan 8.190 nan 0.000 0.425 86 S N 4.301 120.064 115.700 0.104 0.000 2.627 86 S HA 0.775 5.245 4.470 -0.001 0.000 0.283 86 S C -1.034 173.594 174.600 0.047 0.000 1.127 86 S CA -0.857 57.395 58.200 0.086 0.000 0.863 86 S CB 2.170 65.406 63.200 0.060 0.000 1.121 86 S HN 0.508 nan 8.310 nan 0.000 0.479 87 I N 1.868 122.469 120.570 0.052 0.000 2.428 87 I HA 0.303 4.472 4.170 -0.001 0.000 0.279 87 I C -2.048 174.085 176.117 0.025 0.000 1.040 87 I CA -2.373 58.949 61.300 0.036 0.000 1.171 87 I CB 1.229 39.260 38.000 0.052 0.000 1.312 87 I HN 0.415 nan 8.210 nan 0.000 0.470 88 P HA -0.217 nan 4.420 nan 0.000 0.218 88 P C 0.689 177.855 177.300 -0.223 0.000 1.165 88 P CA 1.735 64.763 63.100 -0.120 0.000 0.922 88 P CB 0.009 31.634 31.700 -0.124 0.000 0.794 89 H N -1.174 117.919 119.070 0.039 0.000 2.638 89 H HA 0.432 4.987 4.556 -0.001 0.000 0.293 89 H C 1.094 176.448 175.328 0.043 0.000 1.316 89 H CA 0.176 56.247 56.048 0.039 0.000 1.099 89 H CB -0.356 29.428 29.762 0.038 0.000 1.515 89 H HN 0.174 nan 8.280 nan 0.000 0.505 90 G N 1.230 110.087 108.800 0.096 0.000 3.291 90 G HA2 0.307 4.267 3.960 -0.001 0.000 0.173 90 G HA3 0.307 4.267 3.960 -0.001 0.000 0.173 90 G C -2.576 172.368 174.900 0.073 0.000 1.099 90 G CA -0.887 44.269 45.100 0.092 0.000 0.794 90 G HN 0.015 nan 8.290 nan 0.000 0.651 91 P HA 0.264 nan 4.420 nan 0.000 0.282 91 P C -0.951 176.369 177.300 0.033 0.000 1.249 91 P CA -0.579 62.551 63.100 0.051 0.000 0.806 91 P CB 1.126 32.851 31.700 0.042 0.000 0.984 92 N N 1.808 120.522 118.700 0.024 0.000 2.819 92 N HA 0.276 5.015 4.740 -0.001 0.000 0.284 92 N C -0.484 175.034 175.510 0.013 0.000 1.196 92 N CA -0.031 53.028 53.050 0.014 0.000 1.114 92 N CB -0.752 37.739 38.487 0.008 0.000 1.437 92 N HN 0.229 nan 8.380 nan 0.000 0.518 93 V N -1.446 118.478 119.914 0.017 0.000 3.232 93 V HA 0.728 4.848 4.120 -0.001 0.000 0.303 93 V C -0.401 175.710 176.094 0.028 0.000 1.311 93 V CA -0.880 61.429 62.300 0.014 0.000 1.061 93 V CB 1.914 33.736 31.823 -0.001 0.000 1.085 93 V HN 0.138 nan 8.190 nan 0.000 0.447 94 T N 1.318 115.888 114.554 0.027 0.000 2.952 94 T HA 0.787 5.137 4.350 -0.001 0.000 0.305 94 T C -0.637 174.086 174.700 0.038 0.000 1.064 94 T CA -0.178 61.951 62.100 0.049 0.000 1.008 94 T CB 1.571 70.468 68.868 0.048 0.000 1.078 94 T HN 1.858 nan 8.240 nan 0.000 0.459 95 V N 0.828 120.781 119.914 0.064 0.000 3.102 95 V HA 0.797 4.917 4.120 -0.001 0.000 0.312 95 V C -0.657 175.486 176.094 0.081 0.000 1.135 95 V CA -1.537 60.783 62.300 0.034 0.000 1.022 95 V CB 2.094 33.886 31.823 -0.053 0.000 1.056 95 V HN 0.834 nan 8.190 nan 0.000 0.436 96 R N 1.640 122.173 120.500 0.055 0.000 2.254 96 R HA 0.801 5.141 4.340 -0.001 0.000 0.318 96 R C -0.340 176.020 176.300 0.101 0.000 1.031 96 R CA 0.463 56.614 56.100 0.084 0.000 0.905 96 R CB 1.022 31.355 30.300 0.055 0.000 1.050 96 R HN 1.326 nan 8.270 nan 0.000 0.456 97 A N 4.210 127.140 122.820 0.183 0.000 2.475 97 A HA 0.408 4.727 4.320 -0.001 0.000 0.301 97 A C -1.136 176.603 177.584 0.259 0.000 1.059 97 A CA -1.100 51.088 52.037 0.253 0.000 0.710 97 A CB 1.259 20.544 19.000 0.474 0.000 1.288 97 A HN 0.790 nan 8.150 nan 0.000 0.408 98 N N 0.527 119.367 118.700 0.232 0.000 2.395 98 N HA 0.297 5.037 4.740 -0.001 0.000 0.246 98 N C -0.687 174.952 175.510 0.215 0.000 1.246 98 N CA 0.778 53.943 53.050 0.192 0.000 0.879 98 N CB 0.386 38.975 38.487 0.169 0.000 1.098 98 N HN 0.554 nan 8.380 nan 0.000 0.444 99 I N 0.329 120.961 120.570 0.103 0.000 2.586 99 I HA 0.250 4.419 4.170 -0.001 0.000 0.288 99 I C -0.657 175.439 176.117 -0.035 0.000 1.147 99 I CA -0.922 60.332 61.300 -0.077 0.000 1.047 99 I CB 1.942 39.843 38.000 -0.165 0.000 1.244 99 I HN 0.399 nan 8.210 nan 0.000 0.429 100 A N 5.115 127.858 122.820 -0.128 0.000 2.391 100 A HA 0.727 5.047 4.320 -0.001 0.000 0.316 100 A C 0.460 177.946 177.584 -0.163 0.000 1.381 100 A CA -0.409 51.592 52.037 -0.061 0.000 0.998 100 A CB 0.353 19.356 19.000 0.005 0.000 1.147 100 A HN 0.809 nan 8.150 nan 0.000 0.545 101 A N 4.022 126.842 122.820 -0.000 0.000 2.545 101 A HA 0.433 4.753 4.320 -0.001 0.000 0.297 101 A C 0.235 177.809 177.584 -0.016 0.000 1.340 101 A CA -0.138 51.916 52.037 0.028 0.000 1.016 101 A CB -0.710 18.365 19.000 0.124 0.000 1.122 101 A HN 0.770 nan 8.150 nan 0.000 0.537 102 I N 3.629 124.126 120.570 -0.122 0.000 2.578 102 I HA -0.023 4.147 4.170 -0.001 0.000 0.286 102 I C 1.704 177.834 176.117 0.022 0.000 1.126 102 I CA 0.347 61.590 61.300 -0.096 0.000 1.380 102 I CB 0.799 38.645 38.000 -0.256 0.000 1.408 102 I HN 0.842 nan 8.210 nan 0.000 0.532 103 T N 2.139 116.737 114.554 0.074 0.000 3.031 103 T HA 0.103 4.453 4.350 -0.001 0.000 0.254 103 T C 0.333 175.083 174.700 0.083 0.000 1.060 103 T CA 0.105 62.237 62.100 0.054 0.000 1.135 103 T CB -0.016 68.887 68.868 0.057 0.000 0.896 103 T HN 0.719 nan 8.240 nan 0.000 0.472 104 E N 0.549 120.840 120.200 0.151 0.000 2.390 104 E HA 0.587 4.937 4.350 -0.001 0.000 0.280 104 E C -1.292 175.461 176.600 0.255 0.000 0.992 104 E CA -1.117 55.397 56.400 0.190 0.000 0.790 104 E CB 1.574 31.351 29.700 0.128 0.000 1.248 104 E HN 0.214 nan 8.360 nan 0.000 0.447 105 S N 0.770 116.645 115.700 0.291 0.000 2.685 105 S HA 0.739 5.209 4.470 -0.001 0.000 0.282 105 S C -1.538 173.235 174.600 0.287 0.000 1.159 105 S CA -0.846 57.536 58.200 0.304 0.000 0.833 105 S CB 1.906 65.301 63.200 0.325 0.000 1.151 105 S HN 0.674 nan 8.310 nan 0.000 0.485 106 D N -0.200 120.364 120.400 0.274 0.000 2.890 106 D HA 0.364 5.004 4.640 -0.001 0.000 0.233 106 D C -0.891 175.565 176.300 0.259 0.000 1.306 106 D CA -0.474 53.669 54.000 0.238 0.000 0.929 106 D CB 0.934 41.839 40.800 0.175 0.000 1.512 106 D HN 0.740 nan 8.370 nan 0.000 0.568 107 K N 1.985 122.543 120.400 0.262 0.000 2.960 107 K HA -0.281 4.039 4.320 -0.001 0.000 0.259 107 K C 0.328 177.082 176.600 0.257 0.000 1.025 107 K CA 0.873 57.306 56.287 0.244 0.000 0.756 107 K CB -1.476 31.132 32.500 0.181 0.000 1.221 107 K HN 0.433 nan 8.250 nan 0.000 0.483 108 F N 0.592 120.602 119.950 0.100 0.000 2.135 108 F HA 0.195 4.721 4.527 -0.000 0.000 0.280 108 F C 0.860 176.611 175.800 -0.082 0.000 1.109 108 F CA 0.259 58.247 58.000 -0.019 0.000 1.163 108 F CB 0.107 39.016 39.000 -0.152 0.000 1.062 108 F HN -0.064 nan 8.300 nan 0.000 0.496 109 F N 1.899 121.844 119.950 -0.008 0.000 2.563 109 F HA 0.199 4.725 4.527 -0.000 0.000 0.363 109 F C -0.022 175.608 175.800 -0.283 0.000 1.123 109 F CA 0.091 57.859 58.000 -0.387 0.000 1.307 109 F CB 0.010 38.795 39.000 -0.358 0.000 1.115 109 F HN -0.186 nan 8.300 nan 0.000 0.592 110 I N 2.429 122.722 120.570 -0.461 0.000 2.406 110 I HA 0.173 4.343 4.170 -0.001 0.000 0.290 110 I C -0.332 175.417 176.117 -0.613 0.000 0.999 110 I CA -1.043 59.995 61.300 -0.437 0.000 1.124 110 I CB 1.555 39.362 38.000 -0.321 0.000 1.289 110 I HN 0.498 nan 8.210 nan 0.000 0.441 111 N N 4.989 123.132 118.700 -0.928 0.000 2.452 111 N HA 0.227 4.966 4.740 -0.001 0.000 0.266 111 N C 0.906 176.131 175.510 -0.475 0.000 1.209 111 N CA 1.305 53.751 53.050 -1.006 0.000 0.929 111 N CB 0.715 38.250 38.487 -1.587 0.000 1.063 111 N HN 0.887 nan 8.380 nan 0.000 0.472 112 G N 1.840 110.448 108.800 -0.320 0.000 2.157 112 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.248 112 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.248 112 G C 0.867 175.682 174.900 -0.141 0.000 0.979 112 G CA 0.664 45.677 45.100 -0.145 0.000 0.650 112 G HN 1.037 nan 8.290 nan 0.000 0.529 113 S N -0.020 115.514 115.700 -0.277 0.000 2.527 113 S HA 0.103 4.573 4.470 -0.001 0.000 0.222 113 S C 1.418 175.914 174.600 -0.173 0.000 0.985 113 S CA 1.266 59.315 58.200 -0.251 0.000 0.921 113 S CB -0.173 62.704 63.200 -0.538 0.000 0.772 113 S HN 1.437 nan 8.310 nan 0.000 0.529 114 N N 0.741 119.305 118.700 -0.227 0.000 2.863 114 N HA -0.117 4.623 4.740 -0.001 0.000 0.245 114 N C -0.491 174.771 175.510 -0.414 0.000 1.001 114 N CA 1.533 54.462 53.050 -0.203 0.000 0.901 114 N CB -1.830 36.617 38.487 -0.067 0.000 1.124 114 N HN 0.891 nan 8.380 nan 0.000 0.582 115 W N -0.430 120.654 121.300 -0.359 0.000 2.606 115 W HA 0.682 5.342 4.660 -0.001 0.000 0.332 115 W C 0.127 176.587 176.519 -0.099 0.000 1.052 115 W CA -0.640 56.503 57.345 -0.336 0.000 1.223 115 W CB 0.535 29.851 29.460 -0.239 0.000 1.383 115 W HN -0.064 nan 8.180 nan 0.000 0.524 116 E N 1.693 122.042 120.200 0.249 0.000 2.562 116 E HA 0.339 4.689 4.350 -0.001 0.000 0.214 116 E C 0.630 177.486 176.600 0.426 0.000 0.979 116 E CA 0.013 56.531 56.400 0.197 0.000 1.002 116 E CB 1.443 31.156 29.700 0.021 0.000 1.048 116 E HN 0.635 nan 8.360 nan 0.000 0.488 117 G N 0.104 109.203 108.800 0.499 0.000 2.663 117 G HA2 0.662 4.622 3.960 -0.001 0.000 0.299 117 G HA3 0.662 4.622 3.960 -0.001 0.000 0.299 117 G C -1.754 173.316 174.900 0.283 0.000 1.372 117 G CA -0.704 44.609 45.100 0.354 0.000 0.781 117 G HN 0.061 nan 8.290 nan 0.000 0.491 118 I N -0.581 120.099 120.570 0.184 0.000 2.619 118 I HA 0.659 4.829 4.170 -0.001 0.000 0.292 118 I C -1.682 174.545 176.117 0.184 0.000 1.100 118 I CA -1.142 60.224 61.300 0.110 0.000 1.043 118 I CB 2.239 40.374 38.000 0.225 0.000 1.239 118 I HN 0.434 nan 8.210 nan 0.000 0.420 119 L N 7.782 129.038 121.223 0.056 0.000 2.356 119 L HA 0.627 4.967 4.340 -0.001 0.000 0.264 119 L C 0.038 176.899 176.870 -0.014 0.000 1.029 119 L CA -0.096 54.751 54.840 0.011 0.000 0.897 119 L CB 0.958 42.909 42.059 -0.180 0.000 1.256 119 L HN 0.652 nan 8.230 nan 0.000 0.444 120 G N 4.707 113.560 108.800 0.089 0.000 2.367 120 G HA2 0.291 4.251 3.960 -0.001 0.000 0.282 120 G HA3 0.291 4.251 3.960 -0.001 0.000 0.282 120 G C 0.456 175.369 174.900 0.023 0.000 1.140 120 G CA -0.283 44.861 45.100 0.073 0.000 1.088 120 G HN 0.699 nan 8.290 nan 0.000 0.431 121 L N 2.036 123.229 121.223 -0.050 0.000 2.653 121 L HA 0.284 4.623 4.340 -0.001 0.000 0.231 121 L C 1.725 178.598 176.870 0.005 0.000 1.153 121 L CA -0.211 54.570 54.840 -0.098 0.000 0.933 121 L CB -0.093 41.715 42.059 -0.419 0.000 1.175 121 L HN 0.591 nan 8.230 nan 0.000 0.473 122 A N -1.164 121.623 122.820 -0.056 0.000 2.336 122 A HA 0.514 4.833 4.320 -0.001 0.000 0.291 122 A C -0.740 176.658 177.584 -0.311 0.000 1.266 122 A CA -0.264 51.588 52.037 -0.308 0.000 0.891 122 A CB 0.183 19.034 19.000 -0.249 0.000 1.366 122 A HN 0.082 nan 8.150 nan 0.000 0.507 123 Y N -1.583 118.604 120.300 -0.189 0.000 2.334 123 Y HA 0.419 4.968 4.550 -0.000 0.000 0.325 123 Y C 1.687 177.567 175.900 -0.033 0.000 1.308 123 Y CA 0.314 58.368 58.100 -0.076 0.000 1.389 123 Y CB 0.927 39.340 38.460 -0.078 0.000 1.328 123 Y HN 0.677 nan 8.280 nan 0.000 0.532 124 A N 0.599 123.534 122.820 0.192 0.000 1.902 124 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 124 A C 2.007 179.642 177.584 0.085 0.000 1.181 124 A CA 1.911 54.015 52.037 0.111 0.000 0.623 124 A CB -0.918 18.142 19.000 0.100 0.000 0.818 124 A HN 0.975 nan 8.150 nan 0.000 0.443 125 E N 0.224 120.486 120.200 0.103 0.000 2.197 125 E HA -0.251 4.099 4.350 -0.001 0.000 0.205 125 E C 1.376 178.026 176.600 0.083 0.000 1.029 125 E CA 2.032 58.488 56.400 0.093 0.000 0.828 125 E CB -0.455 29.318 29.700 0.122 0.000 0.737 125 E HN 0.826 nan 8.360 nan 0.000 0.464 126 I N -2.178 118.408 120.570 0.027 0.000 3.891 126 I HA 0.404 4.574 4.170 -0.001 0.000 0.331 126 I C 0.379 176.452 176.117 -0.073 0.000 1.406 126 I CA -0.418 60.840 61.300 -0.070 0.000 1.139 126 I CB 0.521 38.309 38.000 -0.353 0.000 1.056 126 I HN -0.000 nan 8.210 nan 0.000 0.399 127 A N 1.742 124.553 122.820 -0.016 0.000 2.388 127 A HA 0.632 4.951 4.320 -0.001 0.000 0.257 127 A C 0.178 177.756 177.584 -0.010 0.000 1.095 127 A CA -0.422 51.615 52.037 0.000 0.000 0.791 127 A CB 0.414 19.439 19.000 0.042 0.000 1.029 127 A HN 0.297 nan 8.150 nan 0.000 0.489 128 R N 1.945 122.427 120.500 -0.030 0.000 2.486 128 R HA 0.387 4.726 4.340 -0.001 0.000 0.286 128 R C -2.198 174.111 176.300 0.014 0.000 0.999 128 R CA -2.395 53.680 56.100 -0.041 0.000 0.993 128 R CB 0.280 30.494 30.300 -0.144 0.000 1.084 128 R HN 0.424 nan 8.270 nan 0.000 0.487 129 P HA -0.053 nan 4.420 nan 0.000 0.222 129 P C -0.514 176.796 177.300 0.018 0.000 1.153 129 P CA 0.938 64.048 63.100 0.018 0.000 0.798 129 P CB 0.345 32.066 31.700 0.034 0.000 0.796 130 D N -2.735 117.681 120.400 0.026 0.000 2.610 130 D HA 0.105 4.745 4.640 -0.001 0.000 0.271 130 D C -0.111 176.209 176.300 0.033 0.000 1.174 130 D CA -0.783 53.233 54.000 0.027 0.000 0.949 130 D CB 0.035 40.851 40.800 0.026 0.000 1.430 130 D HN -0.257 nan 8.370 nan 0.000 0.467 131 D N -0.517 119.903 120.400 0.034 0.000 2.379 131 D HA -0.101 4.538 4.640 -0.001 0.000 0.243 131 D C 0.883 177.210 176.300 0.044 0.000 1.088 131 D CA 0.570 54.595 54.000 0.042 0.000 0.925 131 D CB -0.409 40.416 40.800 0.041 0.000 0.888 131 D HN 0.295 nan 8.370 nan 0.000 0.529 132 S N -0.824 114.900 115.700 0.041 0.000 2.511 132 S HA 0.066 4.536 4.470 -0.001 0.000 0.214 132 S C 0.840 175.469 174.600 0.048 0.000 0.997 132 S CA -0.629 57.595 58.200 0.040 0.000 0.908 132 S CB -0.265 62.955 63.200 0.032 0.000 0.803 132 S HN 0.144 nan 8.310 nan 0.000 0.504 133 L N 3.695 124.953 121.223 0.057 0.000 2.404 133 L HA 0.358 4.697 4.340 -0.001 0.000 0.277 133 L C 0.308 177.228 176.870 0.083 0.000 1.184 133 L CA -0.066 54.818 54.840 0.072 0.000 1.013 133 L CB -0.607 41.502 42.059 0.083 0.000 1.318 133 L HN 0.307 nan 8.230 nan 0.000 0.435 134 E N 5.529 125.774 120.200 0.075 0.000 3.025 134 E HA -0.076 4.274 4.350 -0.001 0.000 0.248 134 E C -2.051 174.613 176.600 0.106 0.000 0.938 134 E CA -1.019 55.427 56.400 0.077 0.000 0.958 134 E CB 0.437 30.169 29.700 0.053 0.000 0.898 134 E HN 0.402 nan 8.360 nan 0.000 0.537 135 P HA -0.066 nan 4.420 nan 0.000 0.272 135 P C 0.124 177.523 177.300 0.164 0.000 1.223 135 P CA -0.104 63.090 63.100 0.156 0.000 0.784 135 P CB 0.386 32.161 31.700 0.124 0.000 0.923 136 F N 2.459 122.451 119.950 0.070 0.000 2.085 136 F HA -0.282 4.244 4.527 -0.001 0.000 0.299 136 F C 1.902 177.702 175.800 -0.000 0.000 1.096 136 F CA 1.692 59.686 58.000 -0.010 0.000 1.227 136 F CB -0.754 38.132 39.000 -0.191 0.000 0.983 136 F HN 0.213 nan 8.300 nan 0.000 0.482 137 F N 1.116 120.973 119.950 -0.155 0.000 2.234 137 F HA -0.181 4.346 4.527 -0.001 0.000 0.299 137 F C 2.318 177.993 175.800 -0.207 0.000 1.087 137 F CA 1.867 59.727 58.000 -0.233 0.000 1.340 137 F CB -0.568 38.411 39.000 -0.034 0.000 1.031 137 F HN 0.021 nan 8.300 nan 0.000 0.500 138 D N -0.561 119.843 120.400 0.007 0.000 2.077 138 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 138 D C 2.368 178.578 176.300 -0.150 0.000 0.986 138 D CA 1.799 55.787 54.000 -0.020 0.000 0.829 138 D CB -0.407 40.423 40.800 0.049 0.000 0.983 138 D HN 0.200 nan 8.370 nan 0.000 0.453 139 S N 1.112 116.708 115.700 -0.172 0.000 2.392 139 S HA -0.197 4.272 4.470 -0.001 0.000 0.232 139 S C 1.955 176.344 174.600 -0.351 0.000 1.041 139 S CA 0.636 58.709 58.200 -0.212 0.000 1.026 139 S CB -0.361 62.742 63.200 -0.162 0.000 0.845 139 S HN 0.169 nan 8.310 nan 0.000 0.465 140 L N 1.732 122.595 121.223 -0.600 0.000 1.976 140 L HA -0.052 4.287 4.340 -0.001 0.000 0.209 140 L C 2.282 178.870 176.870 -0.469 0.000 1.071 140 L CA 1.580 56.021 54.840 -0.664 0.000 0.746 140 L CB -0.677 40.776 42.059 -1.010 0.000 0.890 140 L HN 0.135 nan 8.230 nan 0.000 0.432 141 V N -0.274 119.351 119.914 -0.482 0.000 2.332 141 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 141 V C 2.616 178.591 176.094 -0.199 0.000 1.055 141 V CA 2.118 64.239 62.300 -0.298 0.000 1.038 141 V CB -0.717 30.990 31.823 -0.193 0.000 0.651 141 V HN 0.441 nan 8.190 nan 0.000 0.450 142 K N -0.360 119.938 120.400 -0.171 0.000 1.984 142 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 142 K C 2.254 178.783 176.600 -0.118 0.000 1.046 142 K CA 1.671 57.886 56.287 -0.121 0.000 0.934 142 K CB -0.205 32.243 32.500 -0.087 0.000 0.717 142 K HN 0.473 nan 8.250 nan 0.000 0.438 143 Q N -0.039 119.686 119.800 -0.125 0.000 2.437 143 Q HA -0.065 4.274 4.340 -0.001 0.000 0.210 143 Q C 0.632 176.588 176.000 -0.074 0.000 0.972 143 Q CA 1.037 56.786 55.803 -0.090 0.000 0.903 143 Q CB 0.283 28.967 28.738 -0.089 0.000 0.967 143 Q HN 0.407 nan 8.270 nan 0.000 0.486 144 T N -5.154 109.339 114.554 -0.102 0.000 2.618 144 T HA 0.252 4.602 4.350 -0.001 0.000 0.286 144 T C -0.232 174.426 174.700 -0.070 0.000 1.027 144 T CA -0.776 61.297 62.100 -0.046 0.000 1.063 144 T CB 0.886 69.719 68.868 -0.059 0.000 1.440 144 T HN 0.010 nan 8.240 nan 0.000 0.505 145 H N -1.189 117.844 119.070 -0.062 0.000 2.755 145 H HA 0.549 5.105 4.556 -0.000 0.000 0.273 145 H C 0.167 175.472 175.328 -0.037 0.000 1.055 145 H CA -0.054 55.969 56.048 -0.040 0.000 1.191 145 H CB 0.363 30.111 29.762 -0.022 0.000 1.536 145 H HN 0.356 nan 8.280 nan 0.000 0.529 146 V N 3.470 123.391 119.914 0.011 0.000 2.557 146 V HA 0.007 4.127 4.120 -0.001 0.000 0.301 146 V C -1.835 174.254 176.094 -0.008 0.000 1.026 146 V CA -1.198 61.097 62.300 -0.008 0.000 1.137 146 V CB 0.405 32.177 31.823 -0.086 0.000 0.917 146 V HN 0.242 nan 8.190 nan 0.000 0.484 147 P HA -0.026 nan 4.420 nan 0.000 0.264 147 P C -0.011 177.374 177.300 0.141 0.000 1.183 147 P CA 0.083 63.232 63.100 0.082 0.000 0.763 147 P CB 0.186 31.947 31.700 0.102 0.000 0.807 148 N N 3.890 122.678 118.700 0.146 0.000 2.744 148 N HA 0.212 4.952 4.740 -0.001 0.000 0.290 148 N C -0.867 174.825 175.510 0.303 0.000 1.206 148 N CA 0.277 53.492 53.050 0.276 0.000 1.119 148 N CB -0.958 37.643 38.487 0.191 0.000 1.449 148 N HN 0.351 nan 8.380 nan 0.000 0.514 149 L N 2.306 123.766 121.223 0.395 0.000 2.700 149 L HA 0.513 4.852 4.340 -0.001 0.000 0.255 149 L C -1.836 175.191 176.870 0.262 0.000 0.933 149 L CA -0.878 54.057 54.840 0.160 0.000 0.920 149 L CB 0.808 42.923 42.059 0.093 0.000 1.472 149 L HN 0.256 nan 8.230 nan 0.000 0.426 150 F N 1.359 121.304 119.950 -0.010 0.000 2.662 150 F HA 0.926 5.452 4.527 -0.001 0.000 0.312 150 F C -1.211 174.581 175.800 -0.013 0.000 1.113 150 F CA -0.384 57.606 58.000 -0.017 0.000 0.951 150 F CB 1.928 40.816 39.000 -0.186 0.000 1.344 150 F HN 0.480 nan 8.300 nan 0.000 0.462 151 S N 1.466 117.379 115.700 0.356 0.000 2.540 151 S HA 0.816 5.286 4.470 -0.001 0.000 0.275 151 S C -1.623 173.133 174.600 0.260 0.000 1.123 151 S CA -0.846 57.434 58.200 0.134 0.000 0.907 151 S CB 1.844 64.933 63.200 -0.185 0.000 1.081 151 S HN 0.850 nan 8.310 nan 0.000 0.476 152 L N 2.139 123.467 121.223 0.176 0.000 2.349 152 L HA 0.574 4.914 4.340 -0.001 0.000 0.278 152 L C -0.331 176.657 176.870 0.196 0.000 0.996 152 L CA -0.443 54.504 54.840 0.178 0.000 0.825 152 L CB 1.966 44.120 42.059 0.158 0.000 1.243 152 L HN 0.771 nan 8.230 nan 0.000 0.412 153 Q N 4.959 124.892 119.800 0.222 0.000 2.368 153 Q HA 0.521 4.861 4.340 -0.001 0.000 0.263 153 Q C -1.696 174.295 176.000 -0.014 0.000 1.009 153 Q CA -0.596 55.307 55.803 0.167 0.000 0.818 153 Q CB 1.418 30.232 28.738 0.126 0.000 1.239 153 Q HN 0.649 nan 8.270 nan 0.000 0.464 154 L N 4.337 125.491 121.223 -0.115 0.000 2.276 154 L HA 0.463 4.803 4.340 -0.001 0.000 0.286 154 L C -0.739 176.047 176.870 -0.140 0.000 1.024 154 L CA -0.903 53.725 54.840 -0.352 0.000 0.826 154 L CB 1.246 42.893 42.059 -0.687 0.000 1.211 154 L HN 0.695 nan 8.230 nan 0.000 0.422 155 c N 3.174 121.788 118.600 0.023 0.000 2.303 155 c HA 0.641 5.210 4.570 -0.001 0.000 0.341 155 c C 1.192 175.404 174.090 0.203 0.000 1.244 155 c CA -0.664 55.722 56.329 0.095 0.000 1.765 155 c CB -0.018 42.537 42.510 0.075 0.000 2.379 155 c HN 0.941 nan 8.230 nan 0.000 0.530 156 G N 2.047 110.931 108.800 0.141 0.000 2.568 156 G HA2 0.728 4.688 3.960 -0.001 0.000 0.293 156 G HA3 0.728 4.688 3.960 -0.001 0.000 0.293 156 G C 0.106 175.051 174.900 0.076 0.000 1.347 156 G CA 0.206 45.400 45.100 0.157 0.000 1.039 156 G HN 1.618 nan 8.290 nan 0.000 0.523 172 G N -1.684 107.153 108.800 0.061 0.000 2.345 172 G HA2 0.645 4.605 3.960 -0.001 0.000 0.285 172 G HA3 0.645 4.605 3.960 -0.001 0.000 0.285 172 G C -1.030 173.882 174.900 0.020 0.000 1.297 172 G CA 0.672 45.800 45.100 0.047 0.000 0.875 172 G HN 1.894 nan 8.290 nan 0.000 0.506 173 S N -0.778 114.939 115.700 0.029 0.000 2.548 173 S HA 0.683 5.153 4.470 -0.001 0.000 0.276 173 S C -0.576 174.075 174.600 0.084 0.000 1.129 173 S CA -0.542 57.688 58.200 0.049 0.000 0.931 173 S CB 1.943 65.173 63.200 0.049 0.000 1.068 173 S HN 0.943 nan 8.310 nan 0.000 0.480 174 M N 4.157 123.801 119.600 0.072 0.000 2.047 174 M HA 0.441 4.921 4.480 -0.001 0.000 0.342 174 M C -1.569 174.809 176.300 0.131 0.000 1.058 174 M CA -0.824 54.529 55.300 0.088 0.000 0.991 174 M CB 0.214 32.814 32.600 -0.000 0.000 1.474 174 M HN 0.573 nan 8.290 nan 0.000 0.419 175 I N 6.962 127.650 120.570 0.197 0.000 2.308 175 I HA 0.226 4.396 4.170 -0.001 0.000 0.293 175 I C -0.192 176.071 176.117 0.243 0.000 1.078 175 I CA -0.219 61.205 61.300 0.207 0.000 1.292 175 I CB -0.062 38.080 38.000 0.237 0.000 1.423 175 I HN 0.699 nan 8.210 nan 0.000 0.493 176 I N 5.402 126.106 120.570 0.223 0.000 2.312 176 I HA 0.413 4.582 4.170 -0.001 0.000 0.291 176 I C 1.127 177.395 176.117 0.252 0.000 1.031 176 I CA 0.202 61.680 61.300 0.297 0.000 1.293 176 I CB 1.158 39.312 38.000 0.256 0.000 1.403 176 I HN 0.854 nan 8.210 nan 0.000 0.484 177 G N 3.749 112.734 108.800 0.308 0.000 2.159 177 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.227 177 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.227 177 G C 0.199 175.203 174.900 0.173 0.000 0.986 177 G CA -0.303 44.928 45.100 0.219 0.000 0.651 177 G HN 1.201 nan 8.290 nan 0.000 0.523 178 G N -1.211 107.695 108.800 0.175 0.000 2.341 178 G HA2 0.570 4.529 3.960 -0.001 0.000 0.299 178 G HA3 0.570 4.529 3.960 -0.001 0.000 0.299 178 G C -1.397 173.589 174.900 0.144 0.000 1.274 178 G CA -0.322 44.863 45.100 0.142 0.000 0.853 178 G HN 0.784 nan 8.290 nan 0.000 0.493 179 I N 0.815 121.470 120.570 0.141 0.000 2.493 179 I HA 0.397 4.566 4.170 -0.001 0.000 0.298 179 I C -1.148 175.056 176.117 0.146 0.000 0.998 179 I CA -0.711 60.681 61.300 0.153 0.000 1.137 179 I CB 2.206 40.230 38.000 0.040 0.000 1.310 179 I HN 0.358 nan 8.210 nan 0.000 0.445 180 D N 4.672 125.182 120.400 0.184 0.000 2.425 180 D HA 0.202 4.842 4.640 -0.001 0.000 0.240 180 D C 0.593 176.864 176.300 -0.049 0.000 1.080 180 D CA -0.336 53.710 54.000 0.077 0.000 0.836 180 D CB 0.978 41.808 40.800 0.050 0.000 1.125 180 D HN 0.561 nan 8.370 nan 0.000 0.525 181 H N 1.597 120.670 119.070 0.005 0.000 2.559 181 H HA -0.048 4.507 4.556 -0.001 0.000 0.273 181 H C 1.698 176.791 175.328 -0.392 0.000 1.000 181 H CA 0.664 56.580 56.048 -0.220 0.000 1.195 181 H CB 0.536 30.212 29.762 -0.144 0.000 1.368 181 H HN 0.353 nan 8.280 nan 0.000 0.592 182 S N 0.284 115.888 115.700 -0.161 0.000 2.528 182 S HA 0.039 4.509 4.470 -0.001 0.000 0.219 182 S C 1.831 176.299 174.600 -0.219 0.000 0.985 182 S CA -0.147 57.953 58.200 -0.168 0.000 0.914 182 S CB -0.292 62.855 63.200 -0.088 0.000 0.776 182 S HN 0.256 nan 8.310 nan 0.000 0.526 183 L N 0.645 121.673 121.223 -0.325 0.000 2.552 183 L HA 0.265 4.604 4.340 -0.001 0.000 0.227 183 L C 0.417 177.125 176.870 -0.270 0.000 1.146 183 L CA 0.039 54.625 54.840 -0.424 0.000 0.858 183 L CB -0.444 41.102 42.059 -0.855 0.000 0.969 183 L HN 0.626 nan 8.230 nan 0.000 0.451 184 Y N -2.933 117.214 120.300 -0.255 0.000 2.638 184 Y HA 0.598 5.148 4.550 -0.000 0.000 0.335 184 Y C -0.328 175.582 175.900 0.016 0.000 1.155 184 Y CA -1.585 56.479 58.100 -0.060 0.000 1.046 184 Y CB 0.896 39.390 38.460 0.057 0.000 1.303 184 Y HN -0.119 nan 8.280 nan 0.000 0.460 185 T N -0.410 114.252 114.554 0.181 0.000 2.950 185 T HA 0.795 5.144 4.350 -0.001 0.000 0.288 185 T C 0.464 175.341 174.700 0.294 0.000 1.035 185 T CA -0.009 62.164 62.100 0.122 0.000 1.028 185 T CB 0.962 69.899 68.868 0.115 0.000 1.109 185 T HN 2.426 nan 8.240 nan 0.000 0.514 186 G N 1.527 110.454 108.800 0.211 0.000 2.698 186 G HA2 0.002 3.962 3.960 -0.001 0.000 0.233 186 G HA3 0.002 3.962 3.960 -0.001 0.000 0.233 186 G C -0.128 174.952 174.900 0.301 0.000 1.352 186 G CA -0.280 44.958 45.100 0.231 0.000 0.879 186 G HN 1.896 nan 8.290 nan 0.000 0.567 187 S N -0.887 114.952 115.700 0.231 0.000 2.617 187 S HA 0.729 5.199 4.470 -0.001 0.000 0.283 187 S C 0.154 174.740 174.600 -0.024 0.000 1.189 187 S CA -0.822 57.439 58.200 0.101 0.000 1.036 187 S CB 2.006 65.169 63.200 -0.061 0.000 1.014 187 S HN 0.815 nan 8.310 nan 0.000 0.522 188 L N 1.760 122.841 121.223 -0.237 0.000 2.331 188 L HA 0.369 4.708 4.340 -0.001 0.000 0.278 188 L C -1.013 175.486 176.870 -0.619 0.000 1.106 188 L CA -0.239 54.336 54.840 -0.442 0.000 0.824 188 L CB 0.335 42.072 42.059 -0.537 0.000 1.142 188 L HN 0.712 nan 8.230 nan 0.000 0.443 189 W N 2.919 123.837 121.300 -0.637 0.000 2.632 189 W HA 0.458 5.118 4.660 -0.001 0.000 0.328 189 W C -0.846 175.102 176.519 -0.951 0.000 1.044 189 W CA -0.290 56.546 57.345 -0.848 0.000 1.225 189 W CB 1.065 29.707 29.460 -1.363 0.000 1.396 189 W HN 0.188 nan 8.180 nan 0.000 0.499 190 Y N 1.382 121.473 120.300 -0.349 0.000 2.364 190 Y HA 0.481 5.031 4.550 -0.001 0.000 0.340 190 Y C 0.506 176.533 175.900 0.211 0.000 0.975 190 Y CA -0.914 57.142 58.100 -0.074 0.000 1.089 190 Y CB 2.101 40.508 38.460 -0.088 0.000 1.192 190 Y HN 0.168 nan 8.280 nan 0.000 0.454 191 T N 5.309 120.168 114.554 0.509 0.000 2.859 191 T HA 0.515 4.865 4.350 -0.001 0.000 0.281 191 T C -2.695 172.182 174.700 0.296 0.000 1.005 191 T CA -2.542 59.836 62.100 0.463 0.000 1.025 191 T CB 0.907 70.011 68.868 0.393 0.000 0.977 191 T HN 0.266 nan 8.240 nan 0.000 0.458 192 P HA 0.308 nan 4.420 nan 0.000 0.272 192 P C -0.594 176.816 177.300 0.182 0.000 1.240 192 P CA -0.263 62.942 63.100 0.175 0.000 0.791 192 P CB 0.404 32.186 31.700 0.137 0.000 0.978 193 I N 2.141 122.815 120.570 0.173 0.000 2.287 193 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 193 I C 1.925 178.137 176.117 0.158 0.000 1.069 193 I CA -0.291 61.131 61.300 0.203 0.000 1.237 193 I CB 0.520 38.667 38.000 0.243 0.000 1.418 193 I HN 0.371 nan 8.210 nan 0.000 0.481 194 R N 4.827 125.431 120.500 0.174 0.000 2.117 194 R HA -0.056 4.284 4.340 -0.001 0.000 0.243 194 R C 0.702 177.070 176.300 0.113 0.000 1.143 194 R CA 1.467 57.653 56.100 0.143 0.000 0.968 194 R CB 0.203 30.607 30.300 0.173 0.000 0.863 194 R HN 0.581 nan 8.270 nan 0.000 0.444 195 R N -0.061 120.538 120.500 0.165 0.000 2.561 195 R HA 0.074 4.414 4.340 -0.001 0.000 0.266 195 R C -1.488 174.888 176.300 0.126 0.000 1.091 195 R CA -0.380 55.769 56.100 0.082 0.000 0.927 195 R CB 1.316 31.591 30.300 -0.041 0.000 1.240 195 R HN 0.024 nan 8.270 nan 0.000 0.449 196 E N 5.407 125.502 120.200 -0.176 0.000 1.999 196 E HA 0.034 4.384 4.350 -0.001 0.000 0.296 196 E C -0.110 176.325 176.600 -0.274 0.000 1.187 196 E CA -0.039 55.945 56.400 -0.693 0.000 1.229 196 E CB 0.109 29.110 29.700 -1.165 0.000 1.131 196 E HN 0.479 nan 8.360 nan 0.000 0.478 197 W N 0.968 122.150 121.300 -0.196 0.000 4.478 197 W HA 0.193 4.853 4.660 -0.000 0.000 0.172 197 W C 0.088 176.566 176.519 -0.068 0.000 3.403 197 W CA -0.403 56.906 57.345 -0.059 0.000 1.298 197 W CB -0.902 28.553 29.460 -0.008 0.000 2.082 197 W HN 0.008 nan 8.180 nan 0.000 0.376 198 Y N 0.743 120.778 120.300 -0.440 0.000 2.223 198 Y HA 0.105 4.655 4.550 -0.001 0.000 0.352 198 Y C 0.084 175.890 175.900 -0.156 0.000 1.293 198 Y CA 0.171 58.047 58.100 -0.374 0.000 1.601 198 Y CB -0.141 37.968 38.460 -0.585 0.000 1.407 198 Y HN -0.110 nan 8.280 nan 0.000 0.639 199 Y N 0.874 121.346 120.300 0.286 0.000 2.568 199 Y HA 0.095 4.645 4.550 -0.000 0.000 0.338 199 Y C 0.428 176.477 175.900 0.247 0.000 1.245 199 Y CA -0.307 57.990 58.100 0.328 0.000 1.667 199 Y CB -0.344 38.345 38.460 0.382 0.000 1.568 199 Y HN 0.415 nan 8.280 nan 0.000 0.471 200 E N 2.936 123.337 120.200 0.335 0.000 2.313 200 E HA 0.457 4.807 4.350 -0.001 0.000 0.276 200 E C -0.715 176.047 176.600 0.270 0.000 1.031 200 E CA -0.478 56.096 56.400 0.290 0.000 0.857 200 E CB 0.832 30.795 29.700 0.439 0.000 1.040 200 E HN 0.433 nan 8.360 nan 0.000 0.408 201 V N 1.362 121.401 119.914 0.209 0.000 3.156 201 V HA 0.644 4.764 4.120 -0.001 0.000 0.310 201 V C -0.653 175.519 176.094 0.130 0.000 1.234 201 V CA -1.020 61.383 62.300 0.171 0.000 1.065 201 V CB 1.666 33.584 31.823 0.159 0.000 1.088 201 V HN 0.637 nan 8.190 nan 0.000 0.451 202 I N 1.409 122.035 120.570 0.093 0.000 2.468 202 I HA 0.478 4.648 4.170 -0.001 0.000 0.285 202 I C -0.714 175.415 176.117 0.019 0.000 1.039 202 I CA -0.408 60.939 61.300 0.078 0.000 1.074 202 I CB 1.820 39.875 38.000 0.091 0.000 1.228 202 I HN 0.529 nan 8.210 nan 0.000 0.436 203 I N 6.567 127.149 120.570 0.021 0.000 2.474 203 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 203 I C 1.230 177.386 176.117 0.064 0.000 1.048 203 I CA -0.149 61.134 61.300 -0.028 0.000 1.383 203 I CB 1.301 39.262 38.000 -0.064 0.000 1.412 203 I HN 0.485 nan 8.210 nan 0.000 0.531 204 V N 2.715 122.640 119.914 0.018 0.000 3.645 204 V HA 0.389 4.508 4.120 -0.001 0.000 0.275 204 V C 0.423 176.557 176.094 0.067 0.000 1.356 204 V CA 0.051 62.389 62.300 0.062 0.000 1.051 204 V CB -0.130 31.697 31.823 0.006 0.000 0.828 204 V HN 0.938 nan 8.190 nan 0.000 0.441 205 R N -0.439 120.035 120.500 -0.043 0.000 2.687 205 R HA 0.658 4.998 4.340 -0.001 0.000 0.265 205 R C -2.618 173.485 176.300 -0.329 0.000 1.048 205 R CA -0.372 55.637 56.100 -0.151 0.000 0.884 205 R CB 2.342 32.392 30.300 -0.417 0.000 1.258 205 R HN -0.012 nan 8.270 nan 0.000 0.469 206 V N 2.370 122.037 119.914 -0.411 0.000 2.623 206 V HA 0.438 4.558 4.120 -0.001 0.000 0.304 206 V C -1.001 174.993 176.094 -0.166 0.000 1.054 206 V CA -0.691 61.377 62.300 -0.385 0.000 0.882 206 V CB 1.896 33.283 31.823 -0.725 0.000 1.002 206 V HN 0.789 nan 8.190 nan 0.000 0.424 207 E N 4.487 124.643 120.200 -0.073 0.000 2.210 207 E HA 0.650 5.000 4.350 -0.001 0.000 0.266 207 E C -1.281 175.305 176.600 -0.024 0.000 0.883 207 E CA -0.594 55.788 56.400 -0.029 0.000 0.761 207 E CB 2.895 32.610 29.700 0.025 0.000 1.156 207 E HN 0.566 nan 8.360 nan 0.000 0.412 208 I N 2.705 123.267 120.570 -0.013 0.000 2.362 208 I HA 0.185 4.355 4.170 -0.001 0.000 0.289 208 I C -0.159 175.976 176.117 0.030 0.000 0.994 208 I CA -0.719 60.586 61.300 0.009 0.000 1.158 208 I CB 1.159 39.160 38.000 0.002 0.000 1.315 208 I HN 0.602 nan 8.210 nan 0.000 0.451 209 N N 5.363 124.096 118.700 0.054 0.000 2.777 209 N HA -0.251 4.489 4.740 -0.001 0.000 0.301 209 N C 1.177 176.708 175.510 0.035 0.000 1.107 209 N CA 1.214 54.298 53.050 0.056 0.000 0.790 209 N CB -0.189 38.342 38.487 0.073 0.000 0.980 209 N HN 1.085 nan 8.380 nan 0.000 0.584 210 G N 0.560 109.378 108.800 0.030 0.000 2.480 210 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.246 210 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.246 210 G C 0.020 174.924 174.900 0.007 0.000 1.073 210 G CA 0.611 45.726 45.100 0.024 0.000 0.643 210 G HN 0.583 nan 8.290 nan 0.000 0.525 211 Q N 1.624 121.426 119.800 0.004 0.000 2.295 211 Q HA 0.378 4.718 4.340 -0.001 0.000 0.259 211 Q C -0.284 175.706 176.000 -0.017 0.000 0.976 211 Q CA 0.065 55.864 55.803 -0.007 0.000 0.923 211 Q CB 1.352 30.088 28.738 -0.004 0.000 1.185 211 Q HN 0.648 nan 8.270 nan 0.000 0.410 212 D N 1.982 122.364 120.400 -0.030 0.000 2.308 212 D HA 0.030 4.670 4.640 -0.001 0.000 0.251 212 D C 0.642 176.937 176.300 -0.007 0.000 1.127 212 D CA -0.451 53.526 54.000 -0.039 0.000 0.876 212 D CB 0.842 41.596 40.800 -0.077 0.000 1.176 212 D HN 0.268 nan 8.370 nan 0.000 0.446 213 L N 2.742 123.977 121.223 0.020 0.000 2.261 213 L HA -0.042 4.298 4.340 -0.001 0.000 0.216 213 L C 1.147 178.052 176.870 0.057 0.000 1.114 213 L CA 1.131 56.003 54.840 0.053 0.000 0.777 213 L CB -1.475 40.653 42.059 0.115 0.000 0.910 213 L HN 0.743 nan 8.230 nan 0.000 0.440 214 K N -0.034 120.404 120.400 0.063 0.000 4.326 214 K HA -0.166 4.153 4.320 -0.001 0.000 0.299 214 K C -0.849 175.745 176.600 -0.009 0.000 1.005 214 K CA 0.683 56.980 56.287 0.016 0.000 0.935 214 K CB -0.734 31.760 32.500 -0.010 0.000 1.551 214 K HN 0.191 nan 8.250 nan 0.000 0.438 215 M N 0.907 120.481 119.600 -0.043 0.000 2.501 215 M HA 0.193 4.672 4.480 -0.001 0.000 0.293 215 M C -0.397 175.736 176.300 -0.279 0.000 1.192 215 M CA -1.169 54.021 55.300 -0.184 0.000 0.886 215 M CB 1.690 34.118 32.600 -0.287 0.000 1.710 215 M HN 0.260 nan 8.290 nan 0.000 0.457 216 D N 1.677 121.937 120.400 -0.233 0.000 2.554 216 D HA -0.035 4.604 4.640 -0.001 0.000 0.251 216 D C 1.358 177.439 176.300 -0.364 0.000 1.213 216 D CA 0.068 53.937 54.000 -0.218 0.000 0.900 216 D CB 0.741 41.446 40.800 -0.158 0.000 1.135 216 D HN 0.752 nan 8.370 nan 0.000 0.522 217 c N 3.733 122.158 118.600 -0.293 0.000 2.401 217 c HA -0.117 4.453 4.570 -0.001 0.000 0.286 217 c C 2.197 176.155 174.090 -0.220 0.000 1.332 217 c CA 0.354 56.500 56.329 -0.305 0.000 1.795 217 c CB -0.862 41.649 42.510 0.002 0.000 1.922 217 c HN 0.706 nan 8.230 nan 0.000 0.520 218 K N 0.657 120.975 120.400 -0.138 0.000 2.211 218 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 218 K C 2.206 178.793 176.600 -0.021 0.000 1.047 218 K CA 1.537 57.813 56.287 -0.018 0.000 0.935 218 K CB -0.118 32.386 32.500 0.007 0.000 0.728 218 K HN 0.594 nan 8.250 nan 0.000 0.452 219 E N -0.320 119.764 120.200 -0.193 0.000 2.204 219 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 219 E C 1.659 178.267 176.600 0.013 0.000 0.989 219 E CA 1.107 57.423 56.400 -0.140 0.000 0.824 219 E CB -0.116 29.439 29.700 -0.243 0.000 0.756 219 E HN 0.562 nan 8.360 nan 0.000 0.477 220 Y N 0.722 121.052 120.300 0.051 0.000 2.439 220 Y HA -0.021 4.528 4.550 -0.000 0.000 0.292 220 Y C 1.466 177.395 175.900 0.048 0.000 1.130 220 Y CA 0.284 58.406 58.100 0.036 0.000 1.254 220 Y CB 0.204 38.668 38.460 0.006 0.000 1.000 220 Y HN 0.016 nan 8.280 nan 0.000 0.554 221 N N -1.106 117.720 118.700 0.209 0.000 2.291 221 N HA -0.015 4.724 4.740 -0.001 0.000 0.244 221 N C -1.113 174.493 175.510 0.159 0.000 1.216 221 N CA -0.074 53.077 53.050 0.169 0.000 0.879 221 N CB 0.319 38.914 38.487 0.180 0.000 1.167 221 N HN 0.180 nan 8.380 nan 0.000 0.515 222 Y N 3.225 123.502 120.300 -0.039 0.000 2.425 222 Y HA 0.132 4.682 4.550 -0.000 0.000 0.347 222 Y C 0.594 176.363 175.900 -0.219 0.000 0.976 222 Y CA -1.064 56.896 58.100 -0.233 0.000 1.190 222 Y CB 0.468 38.797 38.460 -0.218 0.000 1.136 222 Y HN 0.014 nan 8.280 nan 0.000 0.517 223 D N 4.027 124.042 120.400 -0.641 0.000 2.363 223 D HA 0.118 4.757 4.640 -0.001 0.000 0.214 223 D C -0.581 175.689 176.300 -0.050 0.000 1.093 223 D CA -0.037 53.600 54.000 -0.603 0.000 0.837 223 D CB 0.011 40.374 40.800 -0.727 0.000 0.948 223 D HN 0.621 nan 8.370 nan 0.000 0.507 224 K N -2.453 117.932 120.400 -0.026 0.000 2.736 224 K HA 0.491 4.810 4.320 -0.001 0.000 0.290 224 K C -1.728 174.875 176.600 0.006 0.000 1.033 224 K CA -0.807 55.528 56.287 0.078 0.000 0.852 224 K CB 0.762 33.322 32.500 0.100 0.000 1.494 224 K HN -0.182 nan 8.250 nan 0.000 0.378 225 S N 0.946 116.675 115.700 0.048 0.000 2.521 225 S HA 0.730 5.200 4.470 -0.001 0.000 0.295 225 S C -0.734 173.882 174.600 0.025 0.000 1.098 225 S CA -0.851 57.363 58.200 0.022 0.000 0.999 225 S CB 0.687 63.922 63.200 0.058 0.000 1.034 225 S HN 0.575 nan 8.310 nan 0.000 0.483 226 I N -0.633 119.937 120.570 -0.001 0.000 2.769 226 I HA 0.756 4.925 4.170 -0.001 0.000 0.298 226 I C -1.230 174.961 176.117 0.124 0.000 1.128 226 I CA -1.213 60.122 61.300 0.059 0.000 1.031 226 I CB 1.858 39.828 38.000 -0.050 0.000 1.235 226 I HN 0.259 nan 8.210 nan 0.000 0.423 227 V N 3.363 123.416 119.914 0.232 0.000 2.364 227 V HA 0.401 4.521 4.120 -0.001 0.000 0.272 227 V C -0.800 175.461 176.094 0.278 0.000 1.036 227 V CA 0.154 62.603 62.300 0.248 0.000 0.880 227 V CB 0.854 32.829 31.823 0.253 0.000 0.991 227 V HN 0.774 nan 8.190 nan 0.000 0.460 228 D N 2.915 123.431 120.400 0.192 0.000 2.402 228 D HA 0.215 4.855 4.640 -0.001 0.000 0.252 228 D C 1.083 177.441 176.300 0.096 0.000 1.294 228 D CA -0.039 54.053 54.000 0.154 0.000 0.948 228 D CB 1.851 42.723 40.800 0.120 0.000 1.202 228 D HN 0.470 nan 8.370 nan 0.000 0.561 229 S N 1.399 117.143 115.700 0.073 0.000 2.469 229 S HA -0.043 4.427 4.470 -0.001 0.000 0.238 229 S C 1.812 176.411 174.600 -0.002 0.000 0.998 229 S CA 0.820 59.029 58.200 0.014 0.000 0.957 229 S CB -0.039 63.140 63.200 -0.036 0.000 0.764 229 S HN 0.414 nan 8.310 nan 0.000 0.514 230 G N 0.219 109.013 108.800 -0.009 0.000 2.985 230 G HA2 0.282 4.242 3.960 -0.001 0.000 0.209 230 G HA3 0.282 4.242 3.960 -0.001 0.000 0.209 230 G C 0.162 175.044 174.900 -0.031 0.000 1.165 230 G CA 0.099 45.167 45.100 -0.053 0.000 0.776 230 G HN 0.495 nan 8.290 nan 0.000 0.541 231 T N -0.042 114.519 114.554 0.011 0.000 2.829 231 T HA 0.383 4.733 4.350 -0.001 0.000 0.280 231 T C 1.272 175.990 174.700 0.030 0.000 0.999 231 T CA -0.390 61.719 62.100 0.014 0.000 0.983 231 T CB 1.963 70.841 68.868 0.016 0.000 0.968 231 T HN -0.022 nan 8.240 nan 0.000 0.446 232 T N 2.305 116.876 114.554 0.028 0.000 2.896 232 T HA 0.027 4.376 4.350 -0.001 0.000 0.263 232 T C 0.921 175.640 174.700 0.030 0.000 1.050 232 T CA 0.691 62.817 62.100 0.044 0.000 1.140 232 T CB -0.037 68.853 68.868 0.037 0.000 0.877 232 T HN 0.339 nan 8.240 nan 0.000 0.457 233 N N 1.056 119.757 118.700 0.002 0.000 2.489 233 N HA 0.460 5.200 4.740 -0.001 0.000 0.284 233 N C -0.980 174.516 175.510 -0.024 0.000 1.158 233 N CA -0.889 52.146 53.050 -0.026 0.000 0.965 233 N CB 0.870 39.319 38.487 -0.062 0.000 1.195 233 N HN 0.086 nan 8.380 nan 0.000 0.506 234 L N 1.576 122.776 121.223 -0.039 0.000 2.325 234 L HA 0.317 4.657 4.340 -0.001 0.000 0.284 234 L C -0.358 176.472 176.870 -0.066 0.000 1.089 234 L CA 0.083 54.901 54.840 -0.037 0.000 0.836 234 L CB -0.190 41.847 42.059 -0.038 0.000 1.184 234 L HN 0.365 nan 8.230 nan 0.000 0.444 235 R N 6.144 126.607 120.500 -0.061 0.000 2.338 235 R HA 0.651 4.991 4.340 -0.001 0.000 0.317 235 R C -1.142 175.123 176.300 -0.057 0.000 0.968 235 R CA -0.724 55.320 56.100 -0.094 0.000 0.849 235 R CB 1.264 31.503 30.300 -0.102 0.000 1.128 235 R HN 0.619 nan 8.270 nan 0.000 0.448 236 L N 3.857 125.059 121.223 -0.035 0.000 2.333 236 L HA 0.542 4.881 4.340 -0.001 0.000 0.269 236 L C -2.255 174.645 176.870 0.050 0.000 1.010 236 L CA -2.695 52.175 54.840 0.049 0.000 0.818 236 L CB 1.987 44.139 42.059 0.156 0.000 1.306 236 L HN 0.264 nan 8.230 nan 0.000 0.430 237 P HA -0.014 nan 4.420 nan 0.000 0.269 237 P C 0.205 177.601 177.300 0.161 0.000 1.217 237 P CA -0.210 62.944 63.100 0.091 0.000 0.783 237 P CB 0.650 32.426 31.700 0.127 0.000 0.898 238 K N 2.554 123.041 120.400 0.146 0.000 2.000 238 K HA -0.274 4.045 4.320 -0.001 0.000 0.218 238 K C 1.481 178.199 176.600 0.196 0.000 1.053 238 K CA 2.173 58.571 56.287 0.186 0.000 0.946 238 K CB -0.287 32.294 32.500 0.135 0.000 0.723 238 K HN 0.235 nan 8.250 nan 0.000 0.446 239 K N 0.147 120.627 120.400 0.134 0.000 2.032 239 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 239 K C 2.113 178.771 176.600 0.098 0.000 1.048 239 K CA 1.766 58.104 56.287 0.086 0.000 0.927 239 K CB -0.185 32.339 32.500 0.039 0.000 0.712 239 K HN 0.037 nan 8.250 nan 0.000 0.441 240 V N 1.195 121.196 119.914 0.145 0.000 2.295 240 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 240 V C 2.044 178.237 176.094 0.164 0.000 1.049 240 V CA 1.853 64.261 62.300 0.179 0.000 1.024 240 V CB -0.628 31.343 31.823 0.247 0.000 0.648 240 V HN 0.234 nan 8.190 nan 0.000 0.447 241 F N 1.362 121.348 119.950 0.060 0.000 2.102 241 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 241 F C 2.352 178.188 175.800 0.060 0.000 1.105 241 F CA 2.144 60.178 58.000 0.057 0.000 1.239 241 F CB -0.407 38.627 39.000 0.057 0.000 0.991 241 F HN 0.180 nan 8.300 nan 0.000 0.474 242 E N 0.478 120.593 120.200 -0.141 0.000 2.049 242 E HA -0.256 4.094 4.350 -0.001 0.000 0.198 242 E C 2.420 178.898 176.600 -0.203 0.000 1.007 242 E CA 1.404 57.661 56.400 -0.239 0.000 0.809 242 E CB -0.607 29.060 29.700 -0.055 0.000 0.749 242 E HN 0.510 nan 8.360 nan 0.000 0.450 243 A N 1.373 124.141 122.820 -0.086 0.000 1.903 243 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 243 A C 2.404 179.934 177.584 -0.090 0.000 1.191 243 A CA 2.226 54.227 52.037 -0.061 0.000 0.638 243 A CB -0.957 18.048 19.000 0.008 0.000 0.823 243 A HN 0.339 nan 8.150 nan 0.000 0.451 244 A N -0.969 121.800 122.820 -0.085 0.000 1.933 244 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 244 A C 2.266 179.766 177.584 -0.140 0.000 1.175 244 A CA 1.777 53.766 52.037 -0.079 0.000 0.628 244 A CB -0.879 18.111 19.000 -0.016 0.000 0.814 244 A HN 0.399 nan 8.150 nan 0.000 0.444 245 V N 0.245 119.975 119.914 -0.307 0.000 2.261 245 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 245 V C 2.529 178.377 176.094 -0.411 0.000 1.047 245 V CA 2.394 64.450 62.300 -0.406 0.000 1.015 245 V CB -0.648 30.806 31.823 -0.616 0.000 0.642 245 V HN 0.712 nan 8.190 nan 0.000 0.446 246 K N 0.667 120.878 120.400 -0.315 0.000 2.034 246 K HA -0.285 4.034 4.320 -0.001 0.000 0.214 246 K C 2.326 178.802 176.600 -0.206 0.000 1.051 246 K CA 2.466 58.602 56.287 -0.250 0.000 0.931 246 K CB -0.342 32.059 32.500 -0.166 0.000 0.715 246 K HN 0.630 nan 8.250 nan 0.000 0.446 247 S N 0.135 115.749 115.700 -0.142 0.000 2.414 247 S HA -0.055 4.415 4.470 -0.001 0.000 0.227 247 S C 2.013 176.574 174.600 -0.065 0.000 1.022 247 S CA 0.887 59.035 58.200 -0.087 0.000 0.958 247 S CB -0.444 62.727 63.200 -0.048 0.000 0.797 247 S HN 0.374 nan 8.310 nan 0.000 0.493 248 I N 1.325 121.854 120.570 -0.069 0.000 2.493 248 I HA -0.047 4.123 4.170 -0.001 0.000 0.254 248 I C 2.685 178.772 176.117 -0.050 0.000 1.160 248 I CA 1.135 62.461 61.300 0.043 0.000 1.445 248 I CB -0.203 37.923 38.000 0.211 0.000 1.086 248 I HN 0.258 nan 8.210 nan 0.000 0.433 249 K N 1.071 121.275 120.400 -0.327 0.000 2.116 249 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 249 K C 2.217 178.732 176.600 -0.142 0.000 1.052 249 K CA 0.997 57.035 56.287 -0.415 0.000 0.952 249 K CB -0.021 32.048 32.500 -0.718 0.000 0.729 249 K HN 0.265 nan 8.250 nan 0.000 0.446 250 A N 1.294 124.043 122.820 -0.118 0.000 1.828 250 A HA -0.137 4.183 4.320 -0.001 0.000 0.215 250 A C 2.331 179.901 177.584 -0.023 0.000 1.203 250 A CA 2.011 54.013 52.037 -0.058 0.000 0.614 250 A CB -1.314 17.654 19.000 -0.054 0.000 0.844 250 A HN 0.391 nan 8.150 nan 0.000 0.445 251 A N -0.416 122.399 122.820 -0.010 0.000 2.148 251 A HA -0.055 4.265 4.320 -0.001 0.000 0.222 251 A C 1.789 179.368 177.584 -0.009 0.000 1.161 251 A CA 2.245 54.288 52.037 0.010 0.000 0.662 251 A CB -0.738 18.290 19.000 0.046 0.000 0.799 251 A HN 1.342 nan 8.150 nan 0.000 0.466 252 S N -1.279 114.412 115.700 -0.015 0.000 2.835 252 S HA 0.265 4.734 4.470 -0.001 0.000 0.248 252 S C 0.365 175.008 174.600 0.071 0.000 1.070 252 S CA 0.360 58.516 58.200 -0.073 0.000 1.090 252 S CB -0.333 62.696 63.200 -0.285 0.000 0.978 252 S HN 0.699 nan 8.310 nan 0.000 0.510 253 S N 0.004 115.737 115.700 0.054 0.000 2.602 253 S HA 0.151 4.620 4.470 -0.001 0.000 0.246 253 S C 0.982 175.602 174.600 0.032 0.000 1.009 253 S CA -0.162 58.084 58.200 0.076 0.000 1.052 253 S CB -0.498 62.727 63.200 0.042 0.000 0.778 253 S HN 0.449 nan 8.310 nan 0.000 0.455 254 T N 1.611 116.177 114.554 0.019 0.000 2.896 254 T HA 0.078 4.428 4.350 -0.001 0.000 0.263 254 T C 0.581 175.261 174.700 -0.033 0.000 1.050 254 T CA 0.794 62.890 62.100 -0.007 0.000 1.140 254 T CB -0.023 68.838 68.868 -0.011 0.000 0.877 254 T HN 0.574 nan 8.240 nan 0.000 0.457 255 E N 1.022 121.190 120.200 -0.053 0.000 2.249 255 E HA 0.380 4.730 4.350 -0.001 0.000 0.263 255 E C -0.704 175.632 176.600 -0.439 0.000 0.950 255 E CA -1.028 55.222 56.400 -0.249 0.000 0.827 255 E CB 1.064 30.587 29.700 -0.296 0.000 1.220 255 E HN 0.012 nan 8.360 nan 0.000 0.411 256 K N 1.624 121.703 120.400 -0.534 0.000 2.234 256 K HA 0.405 4.725 4.320 -0.001 0.000 0.282 256 K C -0.718 175.459 176.600 -0.706 0.000 1.039 256 K CA -0.048 56.002 56.287 -0.394 0.000 0.928 256 K CB 0.210 32.577 32.500 -0.222 0.000 1.039 256 K HN 0.378 nan 8.250 nan 0.000 0.470 257 F N 3.151 123.123 119.950 0.037 0.000 2.536 257 F HA 0.245 4.772 4.527 -0.001 0.000 0.322 257 F C -1.859 174.031 175.800 0.150 0.000 1.144 257 F CA -2.170 55.806 58.000 -0.040 0.000 0.924 257 F CB 1.885 40.787 39.000 -0.162 0.000 1.181 257 F HN 0.331 nan 8.300 nan 0.000 0.438 258 P HA -0.002 nan 4.420 nan 0.000 0.267 258 P C -0.051 177.480 177.300 0.385 0.000 1.209 258 P CA -0.110 63.135 63.100 0.241 0.000 0.763 258 P CB 0.711 32.504 31.700 0.156 0.000 0.816 259 D N 2.350 122.968 120.400 0.363 0.000 2.924 259 D HA -0.003 4.637 4.640 -0.001 0.000 0.239 259 D C 0.892 177.399 176.300 0.344 0.000 1.198 259 D CA 0.045 54.300 54.000 0.425 0.000 0.958 259 D CB -0.933 40.014 40.800 0.247 0.000 1.169 259 D HN 0.542 nan 8.370 nan 0.000 0.438 260 G N -0.629 108.381 108.800 0.349 0.000 3.193 260 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.183 260 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.183 260 G C 0.611 175.648 174.900 0.227 0.000 1.254 260 G CA -0.023 45.228 45.100 0.251 0.000 0.898 260 G HN 0.289 nan 8.290 nan 0.000 0.816 261 F N 1.046 121.030 119.950 0.057 0.000 2.146 261 F HA 0.076 4.603 4.527 -0.001 0.000 0.298 261 F C 1.867 177.603 175.800 -0.107 0.000 1.096 261 F CA 1.254 59.197 58.000 -0.096 0.000 1.275 261 F CB -0.093 38.731 39.000 -0.292 0.000 1.008 261 F HN 0.152 nan 8.300 nan 0.000 0.480 262 W N 0.680 121.903 121.300 -0.128 0.000 2.611 262 W HA 0.044 4.703 4.660 -0.000 0.000 0.251 262 W C 1.615 178.228 176.519 0.155 0.000 1.265 262 W CA 0.301 57.472 57.345 -0.291 0.000 1.295 262 W CB -0.508 28.854 29.460 -0.164 0.000 1.129 262 W HN 0.043 nan 8.180 nan 0.000 0.630 263 L N 0.265 121.675 121.223 0.312 0.000 2.592 263 L HA 0.281 4.621 4.340 -0.001 0.000 0.227 263 L C 1.988 178.958 176.870 0.166 0.000 1.127 263 L CA 0.608 55.616 54.840 0.279 0.000 0.884 263 L CB -0.588 41.605 42.059 0.224 0.000 1.065 263 L HN 0.220 nan 8.230 nan 0.000 0.457 264 G N 0.324 109.178 108.800 0.090 0.000 2.175 264 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.265 264 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.265 264 G C 0.729 175.659 174.900 0.050 0.000 0.979 264 G CA 0.766 45.888 45.100 0.036 0.000 0.663 264 G HN 0.512 nan 8.290 nan 0.000 0.533 265 E N -0.065 120.180 120.200 0.074 0.000 2.478 265 E HA 0.112 4.462 4.350 -0.001 0.000 0.194 265 E C 1.116 177.765 176.600 0.081 0.000 1.045 265 E CA 0.896 57.341 56.400 0.075 0.000 0.868 265 E CB 0.109 29.860 29.700 0.084 0.000 0.885 265 E HN 0.851 nan 8.360 nan 0.000 0.505 266 Q N 0.673 120.534 119.800 0.103 0.000 2.268 266 Q HA 0.380 4.719 4.340 -0.001 0.000 0.266 266 Q C -0.754 175.351 176.000 0.175 0.000 1.006 266 Q CA -0.569 55.304 55.803 0.116 0.000 0.824 266 Q CB 1.435 30.241 28.738 0.114 0.000 1.306 266 Q HN -0.029 nan 8.270 nan 0.000 0.424 267 L N 1.360 122.661 121.223 0.130 0.000 2.476 267 L HA 0.618 4.957 4.340 -0.001 0.000 0.255 267 L C 0.379 177.321 176.870 0.121 0.000 1.218 267 L CA -0.893 54.040 54.840 0.154 0.000 0.819 267 L CB 0.521 42.619 42.059 0.066 0.000 1.119 267 L HN 0.613 nan 8.230 nan 0.000 0.485 268 V N -2.603 117.351 119.914 0.068 0.000 3.007 268 V HA 0.711 4.831 4.120 -0.001 0.000 0.311 268 V C -0.766 175.095 176.094 -0.388 0.000 1.120 268 V CA -0.818 61.347 62.300 -0.226 0.000 0.980 268 V CB 1.598 33.185 31.823 -0.392 0.000 1.033 268 V HN 0.877 nan 8.190 nan 0.000 0.429 269 c N 2.434 120.644 118.600 -0.649 0.000 2.797 269 c HA 0.833 5.403 4.570 -0.001 0.000 0.306 269 c C -0.879 172.812 174.090 -0.665 0.000 1.207 269 c CA -0.416 55.632 56.329 -0.468 0.000 1.507 269 c CB 1.550 43.923 42.510 -0.229 0.000 2.028 269 c HN 0.994 nan 8.230 nan 0.000 0.475 270 W N 0.827 122.150 121.300 0.038 0.000 2.975 270 W HA 0.442 5.101 4.660 -0.001 0.000 0.342 270 W C -0.643 175.874 176.519 -0.003 0.000 1.168 270 W CA -0.506 56.843 57.345 0.006 0.000 1.141 270 W CB 1.097 30.551 29.460 -0.011 0.000 1.445 270 W HN 0.699 nan 8.180 nan 0.000 0.560 271 Q N 0.830 120.759 119.800 0.215 0.000 2.373 271 Q HA 0.421 4.761 4.340 -0.001 0.000 0.255 271 Q C 0.450 176.514 176.000 0.107 0.000 0.980 271 Q CA -0.328 55.544 55.803 0.114 0.000 0.882 271 Q CB 0.637 29.421 28.738 0.076 0.000 1.249 271 Q HN 0.430 nan 8.270 nan 0.000 0.438 272 A N 1.775 124.638 122.820 0.071 0.000 3.393 272 A HA 0.239 4.559 4.320 -0.001 0.000 0.287 272 A C 1.182 178.803 177.584 0.060 0.000 2.113 272 A CA 0.814 52.888 52.037 0.062 0.000 1.398 272 A CB -1.685 17.338 19.000 0.039 0.000 0.837 272 A HN 1.070 nan 8.150 nan 0.000 0.572 273 G N -0.117 108.726 108.800 0.071 0.000 2.613 273 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.199 273 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.199 273 G C 0.736 175.647 174.900 0.018 0.000 0.991 273 G CA 0.540 45.672 45.100 0.053 0.000 0.756 273 G HN 1.611 nan 8.290 nan 0.000 0.515 274 T N 0.294 114.857 114.554 0.014 0.000 3.251 274 T HA 0.420 4.769 4.350 -0.001 0.000 0.259 274 T C 0.639 175.217 174.700 -0.204 0.000 0.998 274 T CA 0.754 62.832 62.100 -0.036 0.000 0.905 274 T CB -0.000 68.887 68.868 0.033 0.000 1.067 274 T HN 0.259 nan 8.240 nan 0.000 0.569 275 T N 5.263 119.599 114.554 -0.363 0.000 2.853 275 T HA 0.226 4.575 4.350 -0.001 0.000 0.298 275 T C -1.942 172.166 174.700 -0.987 0.000 0.978 275 T CA -0.912 60.622 62.100 -0.944 0.000 1.152 275 T CB 0.883 68.997 68.868 -1.257 0.000 0.914 275 T HN 0.224 nan 8.240 nan 0.000 0.539 276 P HA 0.087 nan 4.420 nan 0.000 0.228 276 P C 0.361 177.542 177.300 -0.198 0.000 1.748 276 P CA -0.299 62.505 63.100 -0.493 0.000 0.909 276 P CB -0.390 31.071 31.700 -0.397 0.000 1.882 277 W N 2.000 123.220 121.300 -0.133 0.000 2.290 277 W HA -0.301 4.359 4.660 -0.001 0.000 0.311 277 W C 2.421 179.007 176.519 0.113 0.000 1.238 277 W CA 1.123 58.443 57.345 -0.042 0.000 1.255 277 W CB -1.134 28.276 29.460 -0.082 0.000 1.145 277 W HN 0.239 nan 8.180 nan 0.000 0.506 278 N N 2.376 121.271 118.700 0.324 0.000 2.091 278 N HA -0.245 4.495 4.740 -0.001 0.000 0.193 278 N C 1.394 177.011 175.510 0.179 0.000 1.021 278 N CA 2.575 55.772 53.050 0.244 0.000 0.862 278 N CB -1.234 37.362 38.487 0.181 0.000 1.018 278 N HN 0.460 nan 8.380 nan 0.000 0.429 279 I N -3.973 116.672 120.570 0.125 0.000 3.428 279 I HA 0.248 4.417 4.170 -0.001 0.000 0.286 279 I C -0.124 175.951 176.117 -0.069 0.000 1.287 279 I CA -0.065 61.230 61.300 -0.008 0.000 1.396 279 I CB -0.429 37.505 38.000 -0.110 0.000 1.062 279 I HN -0.204 nan 8.210 nan 0.000 0.471 280 F N 3.525 123.572 119.950 0.161 0.000 2.404 280 F HA 0.572 5.098 4.527 -0.000 0.000 0.339 280 F C -1.979 173.964 175.800 0.239 0.000 1.105 280 F CA -2.524 55.618 58.000 0.237 0.000 1.087 280 F CB 0.611 39.757 39.000 0.243 0.000 1.143 280 F HN -0.121 nan 8.300 nan 0.000 0.491 281 P HA 0.283 nan 4.420 nan 0.000 0.279 281 P C -0.896 176.607 177.300 0.339 0.000 1.276 281 P CA -0.435 62.843 63.100 0.296 0.000 0.801 281 P CB 1.235 33.060 31.700 0.209 0.000 1.127 282 V N -2.009 118.038 119.914 0.220 0.000 2.686 282 V HA 0.500 4.619 4.120 -0.001 0.000 0.295 282 V C 0.157 176.338 176.094 0.145 0.000 1.057 282 V CA -0.594 61.824 62.300 0.197 0.000 1.012 282 V CB 0.260 32.151 31.823 0.113 0.000 1.006 282 V HN 0.255 nan 8.190 nan 0.000 0.477 283 I N 2.861 123.508 120.570 0.128 0.000 2.441 283 I HA 0.549 4.719 4.170 -0.001 0.000 0.295 283 I C 0.010 176.115 176.117 -0.020 0.000 0.994 283 I CA -0.163 61.151 61.300 0.022 0.000 1.144 283 I CB 1.956 39.929 38.000 -0.045 0.000 1.314 283 I HN 0.706 nan 8.210 nan 0.000 0.445 284 S N 6.802 122.458 115.700 -0.074 0.000 2.532 284 S HA 0.669 5.138 4.470 -0.001 0.000 0.299 284 S C -0.591 173.891 174.600 -0.196 0.000 1.105 284 S CA -0.637 57.465 58.200 -0.164 0.000 1.018 284 S CB 1.575 64.664 63.200 -0.186 0.000 1.021 284 S HN 0.348 nan 8.310 nan 0.000 0.483 285 L N 3.232 124.268 121.223 -0.312 0.000 2.333 285 L HA 0.533 4.872 4.340 -0.001 0.000 0.280 285 L C -1.391 175.202 176.870 -0.461 0.000 1.004 285 L CA -0.860 53.791 54.840 -0.314 0.000 0.820 285 L CB 0.906 42.766 42.059 -0.332 0.000 1.247 285 L HN 0.597 nan 8.230 nan 0.000 0.416 286 Y N 3.637 123.656 120.300 -0.468 0.000 2.327 286 Y HA 0.465 5.015 4.550 -0.000 0.000 0.336 286 Y C 0.205 175.789 175.900 -0.527 0.000 1.035 286 Y CA -0.349 57.436 58.100 -0.525 0.000 1.165 286 Y CB 0.966 39.170 38.460 -0.426 0.000 1.181 286 Y HN 0.352 nan 8.280 nan 0.000 0.494 287 L N 4.304 125.112 121.223 -0.691 0.000 2.344 287 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 287 L C 0.265 176.903 176.870 -0.386 0.000 1.035 287 L CA -1.141 53.338 54.840 -0.602 0.000 0.807 287 L CB 1.322 42.846 42.059 -0.891 0.000 1.237 287 L HN 0.628 nan 8.230 nan 0.000 0.442 288 M N 1.266 120.797 119.600 -0.115 0.000 2.248 288 M HA 0.266 4.745 4.480 -0.001 0.000 0.345 288 M C 0.487 176.896 176.300 0.181 0.000 1.243 288 M CA 0.218 55.541 55.300 0.038 0.000 1.090 288 M CB 0.842 33.486 32.600 0.073 0.000 1.683 288 M HN 0.653 nan 8.290 nan 0.000 0.450 289 G N 3.316 112.265 108.800 0.248 0.000 2.553 289 G HA2 0.157 4.117 3.960 -0.001 0.000 0.278 289 G HA3 0.157 4.117 3.960 -0.001 0.000 0.278 289 G C 0.021 175.092 174.900 0.285 0.000 1.349 289 G CA -0.397 44.935 45.100 0.386 0.000 1.037 289 G HN 0.941 nan 8.290 nan 0.000 0.508 290 E N -1.919 118.439 120.200 0.263 0.000 2.318 290 E HA 0.082 4.431 4.350 -0.001 0.000 0.193 290 E C 0.739 177.409 176.600 0.116 0.000 0.998 290 E CA 0.097 56.594 56.400 0.161 0.000 0.859 290 E CB 0.584 30.352 29.700 0.114 0.000 0.812 290 E HN 0.297 nan 8.360 nan 0.000 0.492 291 V N -0.886 119.108 119.914 0.133 0.000 2.495 291 V HA 0.342 4.462 4.120 -0.001 0.000 0.298 291 V C 0.051 176.205 176.094 0.100 0.000 1.031 291 V CA -0.954 61.406 62.300 0.099 0.000 0.871 291 V CB 1.559 33.432 31.823 0.083 0.000 0.988 291 V HN -0.129 nan 8.190 nan 0.000 0.432 292 T N 5.706 120.305 114.554 0.075 0.000 2.216 292 T HA -0.153 4.197 4.350 -0.001 0.000 0.176 292 T C 1.020 175.763 174.700 0.072 0.000 1.068 292 T CA 2.334 64.473 62.100 0.065 0.000 1.433 292 T CB -1.317 67.580 68.868 0.048 0.000 0.984 292 T HN 1.344 nan 8.240 nan 0.000 0.431 293 N N 0.128 118.871 118.700 0.073 0.000 2.753 293 N HA -0.195 4.545 4.740 -0.001 0.000 0.251 293 N C -0.050 175.521 175.510 0.103 0.000 1.097 293 N CA 0.760 53.855 53.050 0.075 0.000 0.786 293 N CB -0.335 38.186 38.487 0.058 0.000 1.137 293 N HN 0.700 nan 8.380 nan 0.000 0.566 294 Q N 1.391 121.270 119.800 0.132 0.000 2.293 294 Q HA 0.499 4.839 4.340 -0.001 0.000 0.261 294 Q C -0.469 175.663 176.000 0.221 0.000 0.960 294 Q CA -0.238 55.675 55.803 0.182 0.000 0.882 294 Q CB 1.537 30.396 28.738 0.202 0.000 1.275 294 Q HN 0.314 nan 8.270 nan 0.000 0.445 295 S N 3.133 118.984 115.700 0.251 0.000 2.798 295 S HA 0.891 5.361 4.470 -0.001 0.000 0.312 295 S C -0.441 174.378 174.600 0.364 0.000 1.122 295 S CA -0.637 57.714 58.200 0.250 0.000 0.949 295 S CB 1.193 64.487 63.200 0.157 0.000 1.235 295 S HN 0.599 nan 8.310 nan 0.000 0.552 296 F N -1.716 118.249 119.950 0.024 0.000 2.754 296 F HA 0.850 5.377 4.527 -0.001 0.000 0.320 296 F C -0.918 174.650 175.800 -0.387 0.000 1.156 296 F CA -1.422 56.459 58.000 -0.199 0.000 0.950 296 F CB 1.284 39.956 39.000 -0.548 0.000 1.388 296 F HN 0.922 nan 8.300 nan 0.000 0.485 297 R N 1.759 121.931 120.500 -0.548 0.000 2.673 297 R HA 0.788 5.128 4.340 -0.001 0.000 0.281 297 R C -1.613 174.331 176.300 -0.594 0.000 0.991 297 R CA -0.940 54.620 56.100 -0.900 0.000 0.896 297 R CB 2.495 31.893 30.300 -1.505 0.000 1.201 297 R HN 0.984 nan 8.270 nan 0.000 0.457 298 I N -0.323 119.835 120.570 -0.687 0.000 2.354 298 I HA 0.486 4.656 4.170 -0.001 0.000 0.292 298 I C -1.038 174.889 176.117 -0.317 0.000 0.989 298 I CA -0.645 60.267 61.300 -0.647 0.000 1.188 298 I CB 2.297 39.556 38.000 -1.236 0.000 1.342 298 I HN 0.508 nan 8.210 nan 0.000 0.457 299 T N 7.397 121.931 114.554 -0.034 0.000 2.786 299 T HA 0.539 4.889 4.350 -0.001 0.000 0.283 299 T C -0.399 174.403 174.700 0.170 0.000 0.992 299 T CA -0.210 61.908 62.100 0.030 0.000 0.954 299 T CB 1.352 70.199 68.868 -0.035 0.000 0.934 299 T HN 0.482 nan 8.240 nan 0.000 0.440 300 I N 3.712 124.362 120.570 0.134 0.000 2.437 300 I HA 0.472 4.642 4.170 -0.001 0.000 0.298 300 I C -0.443 175.732 176.117 0.097 0.000 0.984 300 I CA -0.828 60.535 61.300 0.104 0.000 1.214 300 I CB 0.905 38.999 38.000 0.157 0.000 1.365 300 I HN 0.536 nan 8.210 nan 0.000 0.469 301 L N 7.666 128.888 121.223 -0.002 0.000 2.431 301 L HA 0.417 4.757 4.340 -0.001 0.000 0.260 301 L C -1.549 175.227 176.870 -0.156 0.000 1.098 301 L CA -1.547 53.264 54.840 -0.048 0.000 0.800 301 L CB 0.329 42.289 42.059 -0.165 0.000 1.210 301 L HN 0.442 nan 8.230 nan 0.000 0.465 302 P HA -0.110 nan 4.420 nan 0.000 0.223 302 P C 0.908 177.753 177.300 -0.757 0.000 1.151 302 P CA 0.830 63.377 63.100 -0.923 0.000 0.787 302 P CB 0.209 31.692 31.700 -0.361 0.000 0.788 303 Q N -0.786 118.556 119.800 -0.765 0.000 2.364 303 Q HA -0.160 4.180 4.340 -0.001 0.000 0.209 303 Q C 1.985 177.762 176.000 -0.373 0.000 0.977 303 Q CA 1.336 56.642 55.803 -0.828 0.000 0.885 303 Q CB -0.485 27.704 28.738 -0.915 0.000 0.941 303 Q HN 0.351 nan 8.270 nan 0.000 0.464 304 Q N -1.836 117.795 119.800 -0.281 0.000 2.259 304 Q HA -0.022 4.318 4.340 -0.001 0.000 0.201 304 Q C 1.093 177.083 176.000 -0.018 0.000 0.938 304 Q CA 0.769 56.506 55.803 -0.111 0.000 0.872 304 Q CB 0.201 28.896 28.738 -0.071 0.000 0.971 304 Q HN 0.679 nan 8.270 nan 0.000 0.494 305 Y N -1.688 118.590 120.300 -0.036 0.000 2.482 305 Y HA 0.383 4.932 4.550 -0.000 0.000 0.270 305 Y C -0.042 175.849 175.900 -0.016 0.000 1.152 305 Y CA -0.270 57.801 58.100 -0.048 0.000 1.292 305 Y CB 0.134 38.553 38.460 -0.069 0.000 1.070 305 Y HN -0.184 nan 8.280 nan 0.000 0.528 306 L N 3.573 124.709 121.223 -0.145 0.000 2.287 306 L HA 0.392 4.732 4.340 -0.001 0.000 0.280 306 L C 0.028 177.037 176.870 0.232 0.000 1.055 306 L CA -0.410 54.458 54.840 0.048 0.000 0.863 306 L CB 0.602 42.577 42.059 -0.140 0.000 1.245 306 L HN 0.082 nan 8.230 nan 0.000 0.432 307 R N 4.817 125.467 120.500 0.251 0.000 2.316 307 R HA 0.239 4.578 4.340 -0.001 0.000 0.314 307 R C -2.269 174.218 176.300 0.311 0.000 1.069 307 R CA -1.495 54.747 56.100 0.235 0.000 0.959 307 R CB 1.026 31.406 30.300 0.134 0.000 0.987 307 R HN 0.273 nan 8.270 nan 0.000 0.446 308 P HA 0.090 nan 4.420 nan 0.000 0.276 308 P C -0.669 176.609 177.300 -0.036 0.000 1.235 308 P CA -0.130 62.977 63.100 0.012 0.000 0.772 308 P CB 1.101 32.840 31.700 0.064 0.000 0.871 309 V N 3.365 123.211 119.914 -0.114 0.000 2.531 309 V HA 0.400 4.519 4.120 -0.001 0.000 0.301 309 V C 0.294 176.332 176.094 -0.094 0.000 1.034 309 V CA -0.430 61.829 62.300 -0.068 0.000 0.865 309 V CB 1.648 33.453 31.823 -0.031 0.000 0.995 309 V HN 0.587 nan 8.190 nan 0.000 0.424 316 Q N 1.471 121.264 119.800 -0.012 0.000 2.282 316 Q HA 0.275 4.615 4.340 -0.001 0.000 0.206 316 Q C -0.297 175.705 176.000 0.002 0.000 0.878 316 Q CA 0.202 56.003 55.803 -0.003 0.000 0.944 316 Q CB 0.381 29.120 28.738 0.002 0.000 1.100 316 Q HN 0.664 nan 8.270 nan 0.000 0.509 317 D N 0.465 120.860 120.400 -0.008 0.000 2.369 317 D HA 0.072 4.712 4.640 -0.001 0.000 0.241 317 D C -0.631 175.665 176.300 -0.007 0.000 1.271 317 D CA 0.335 54.335 54.000 -0.001 0.000 0.942 317 D CB 0.468 41.250 40.800 -0.030 0.000 1.129 317 D HN -0.086 nan 8.370 nan 0.000 0.476 318 D N -0.027 120.388 120.400 0.025 0.000 2.453 318 D HA 0.288 4.928 4.640 -0.001 0.000 0.238 318 D C -0.783 175.411 176.300 -0.176 0.000 1.088 318 D CA -0.262 53.712 54.000 -0.044 0.000 0.854 318 D CB 0.623 41.512 40.800 0.148 0.000 1.076 318 D HN 0.154 nan 8.370 nan 0.000 0.533 319 c N 2.609 120.961 118.600 -0.414 0.000 2.411 319 c HA 0.619 5.189 4.570 -0.001 0.000 0.330 319 c C -0.560 173.202 174.090 -0.546 0.000 1.224 319 c CA -0.688 55.438 56.329 -0.339 0.000 1.770 319 c CB -0.052 42.357 42.510 -0.169 0.000 2.297 319 c HN 0.512 nan 8.230 nan 0.000 0.507 320 Y N 0.471 120.829 120.300 0.097 0.000 2.512 320 Y HA 0.528 5.078 4.550 -0.001 0.000 0.348 320 Y C 0.045 176.045 175.900 0.167 0.000 0.990 320 Y CA -0.786 57.410 58.100 0.159 0.000 1.033 320 Y CB 1.339 39.946 38.460 0.245 0.000 1.259 320 Y HN 0.517 nan 8.280 nan 0.000 0.461 321 K N 2.044 122.618 120.400 0.290 0.000 2.182 321 K HA 0.368 4.687 4.320 -0.001 0.000 0.262 321 K C -1.295 175.410 176.600 0.175 0.000 0.957 321 K CA -0.755 55.642 56.287 0.184 0.000 0.842 321 K CB 0.799 33.359 32.500 0.101 0.000 1.099 321 K HN 0.616 nan 8.250 nan 0.000 0.438 322 F N 3.820 123.633 119.950 -0.228 0.000 2.490 322 F HA 0.189 4.716 4.527 -0.001 0.000 0.357 322 F C 0.425 176.194 175.800 -0.052 0.000 1.166 322 F CA -0.313 57.525 58.000 -0.270 0.000 1.116 322 F CB 0.300 38.785 39.000 -0.858 0.000 1.171 322 F HN 0.646 nan 8.300 nan 0.000 0.576 323 A N 7.419 130.096 122.820 -0.237 0.000 2.359 323 A HA 0.317 4.636 4.320 -0.001 0.000 0.240 323 A C 0.374 177.766 177.584 -0.320 0.000 1.306 323 A CA -0.145 51.780 52.037 -0.186 0.000 0.898 323 A CB -1.126 17.854 19.000 -0.033 0.000 0.956 323 A HN 0.615 nan 8.150 nan 0.000 0.497 324 I N 1.104 121.242 120.570 -0.720 0.000 2.404 324 I HA 0.410 4.580 4.170 -0.001 0.000 0.293 324 I C 0.038 176.056 176.117 -0.165 0.000 0.992 324 I CA -0.278 60.744 61.300 -0.462 0.000 1.149 324 I CB 2.053 39.737 38.000 -0.526 0.000 1.315 324 I HN 0.263 nan 8.210 nan 0.000 0.446 325 S N 3.701 119.259 115.700 -0.236 0.000 2.685 325 S HA 0.475 4.945 4.470 -0.001 0.000 0.282 325 S C -0.863 173.140 174.600 -0.996 0.000 1.159 325 S CA -1.010 56.810 58.200 -0.635 0.000 0.833 325 S CB 1.691 64.693 63.200 -0.330 0.000 1.151 325 S HN 0.607 nan 8.310 nan 0.000 0.485 326 Q N 0.505 119.578 119.800 -1.212 0.000 2.373 326 Q HA 0.563 4.902 4.340 -0.001 0.000 0.255 326 Q C -0.486 175.324 176.000 -0.315 0.000 0.980 326 Q CA 0.045 55.417 55.803 -0.718 0.000 0.882 326 Q CB 0.842 29.294 28.738 -0.476 0.000 1.249 326 Q HN 0.793 nan 8.270 nan 0.000 0.438 327 S N 0.652 116.245 115.700 -0.180 0.000 2.564 327 S HA 0.448 4.918 4.470 -0.001 0.000 0.274 327 S C -0.401 174.145 174.600 -0.089 0.000 1.124 327 S CA -0.108 58.018 58.200 -0.123 0.000 0.869 327 S CB 1.541 64.670 63.200 -0.118 0.000 1.105 327 S HN 0.709 nan 8.310 nan 0.000 0.472 328 S N 0.674 116.316 115.700 -0.096 0.000 2.629 328 S HA 0.159 4.629 4.470 -0.001 0.000 0.236 328 S C 0.737 175.227 174.600 -0.183 0.000 1.010 328 S CA 0.500 58.637 58.200 -0.105 0.000 0.981 328 S CB -0.193 62.966 63.200 -0.068 0.000 0.919 328 S HN 0.991 nan 8.310 nan 0.000 0.514 329 T N -1.442 113.004 114.554 -0.180 0.000 3.266 329 T HA 0.626 4.976 4.350 -0.001 0.000 0.278 329 T C 0.954 175.508 174.700 -0.245 0.000 1.010 329 T CA 0.082 62.050 62.100 -0.219 0.000 0.909 329 T CB -0.048 68.713 68.868 -0.178 0.000 1.122 329 T HN 1.276 nan 8.240 nan 0.000 0.536 330 G N 1.249 109.912 108.800 -0.230 0.000 2.685 330 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.387 330 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.387 330 G C -0.432 174.405 174.900 -0.105 0.000 1.324 330 G CA -0.649 44.349 45.100 -0.170 0.000 0.878 330 G HN 0.526 nan 8.290 nan 0.000 0.527 331 T N -0.214 114.306 114.554 -0.056 0.000 2.913 331 T HA 0.527 4.877 4.350 -0.001 0.000 0.297 331 T C 0.225 174.891 174.700 -0.057 0.000 1.029 331 T CA 0.141 62.221 62.100 -0.033 0.000 1.104 331 T CB 1.574 70.444 68.868 0.003 0.000 0.964 331 T HN 1.251 nan 8.240 nan 0.000 0.532 332 V N 3.860 123.748 119.914 -0.044 0.000 2.447 332 V HA 0.283 4.402 4.120 -0.001 0.000 0.292 332 V C -0.151 175.945 176.094 0.004 0.000 1.021 332 V CA -0.715 61.568 62.300 -0.028 0.000 0.850 332 V CB 1.376 33.173 31.823 -0.044 0.000 1.005 332 V HN 0.901 nan 8.190 nan 0.000 0.426 333 M N 4.499 124.122 119.600 0.038 0.000 2.775 333 M HA 0.365 4.844 4.480 -0.001 0.000 0.313 333 M C 1.049 177.403 176.300 0.090 0.000 1.429 333 M CA 0.229 55.570 55.300 0.068 0.000 1.494 333 M CB 0.247 32.906 32.600 0.099 0.000 1.274 333 M HN 0.790 nan 8.290 nan 0.000 0.491 334 G N 0.880 109.717 108.800 0.061 0.000 2.531 334 G HA2 0.485 4.445 3.960 -0.001 0.000 0.253 334 G HA3 0.485 4.445 3.960 -0.001 0.000 0.253 334 G C 0.925 175.866 174.900 0.068 0.000 1.439 334 G CA 0.035 45.171 45.100 0.060 0.000 1.056 334 G HN 0.661 nan 8.290 nan 0.000 0.555 335 A N -1.440 121.416 122.820 0.060 0.000 1.940 335 A HA -0.021 4.299 4.320 -0.001 0.000 0.219 335 A C 2.558 180.177 177.584 0.059 0.000 1.176 335 A CA 2.024 54.096 52.037 0.058 0.000 0.631 335 A CB -0.792 18.283 19.000 0.124 0.000 0.814 335 A HN 0.492 nan 8.150 nan 0.000 0.446 336 V N 0.401 120.353 119.914 0.062 0.000 2.278 336 V HA -0.306 3.813 4.120 -0.001 0.000 0.251 336 V C 2.434 178.570 176.094 0.071 0.000 1.062 336 V CA 2.133 64.470 62.300 0.061 0.000 1.038 336 V CB -0.537 31.319 31.823 0.055 0.000 0.646 336 V HN 0.552 nan 8.190 nan 0.000 0.447 337 I N -1.025 119.610 120.570 0.107 0.000 2.235 337 I HA -0.172 3.998 4.170 -0.001 0.000 0.241 337 I C 2.419 178.684 176.117 0.247 0.000 1.085 337 I CA 1.706 63.127 61.300 0.202 0.000 1.378 337 I CB -0.850 37.276 38.000 0.209 0.000 1.076 337 I HN 0.303 nan 8.210 nan 0.000 0.415 338 M N 0.171 119.884 119.600 0.188 0.000 2.267 338 M HA -0.211 4.269 4.480 -0.001 0.000 0.263 338 M C 1.892 178.218 176.300 0.043 0.000 1.063 338 M CA 1.547 56.948 55.300 0.169 0.000 1.090 338 M CB -0.437 32.204 32.600 0.069 0.000 1.392 338 M HN 0.214 nan 8.290 nan 0.000 0.422 339 E N -0.080 120.099 120.200 -0.034 0.000 2.208 339 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 339 E C 2.097 178.589 176.600 -0.180 0.000 0.988 339 E CA 0.828 57.177 56.400 -0.084 0.000 0.828 339 E CB -0.147 29.533 29.700 -0.033 0.000 0.763 339 E HN 0.617 nan 8.360 nan 0.000 0.478 340 G N 0.261 108.808 108.800 -0.421 0.000 2.443 340 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.219 340 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.219 340 G C 0.280 174.604 174.900 -0.960 0.000 1.131 340 G CA 0.415 44.949 45.100 -0.943 0.000 0.775 340 G HN 0.046 nan 8.290 nan 0.000 0.547 341 F N -2.721 117.253 119.950 0.040 0.000 2.603 341 F HA 0.495 5.022 4.527 -0.000 0.000 0.317 341 F C -0.725 175.117 175.800 0.071 0.000 1.066 341 F CA -1.792 56.248 58.000 0.066 0.000 0.941 341 F CB 1.354 40.453 39.000 0.164 0.000 1.291 341 F HN -0.106 nan 8.300 nan 0.000 0.472 342 Y N 2.190 122.548 120.300 0.097 0.000 2.393 342 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 342 Y C -0.786 174.961 175.900 -0.256 0.000 1.029 342 Y CA -1.185 56.881 58.100 -0.057 0.000 1.239 342 Y CB 0.660 39.100 38.460 -0.032 0.000 1.170 342 Y HN 0.313 nan 8.280 nan 0.000 0.515 343 V N 7.717 127.296 119.914 -0.557 0.000 2.357 343 V HA 0.311 4.431 4.120 -0.001 0.000 0.284 343 V C -0.626 174.854 176.094 -1.024 0.000 1.018 343 V CA -0.971 60.772 62.300 -0.929 0.000 0.841 343 V CB 1.356 32.648 31.823 -0.885 0.000 0.991 343 V HN 0.557 nan 8.190 nan 0.000 0.437 344 V N 5.845 125.108 119.914 -1.084 0.000 2.383 344 V HA 0.399 4.519 4.120 -0.001 0.000 0.275 344 V C -0.352 175.221 176.094 -0.868 0.000 1.036 344 V CA -0.298 61.510 62.300 -0.819 0.000 0.889 344 V CB 1.008 32.475 31.823 -0.594 0.000 0.985 344 V HN 0.689 nan 8.190 nan 0.000 0.459 345 F N 2.787 122.292 119.950 -0.742 0.000 2.384 345 F HA 0.303 4.830 4.527 -0.001 0.000 0.359 345 F C 0.679 176.143 175.800 -0.560 0.000 1.143 345 F CA -0.514 56.972 58.000 -0.856 0.000 1.216 345 F CB 0.558 38.542 39.000 -1.693 0.000 1.512 345 F HN 0.424 nan 8.300 nan 0.000 0.573 346 D N 2.926 123.235 120.400 -0.150 0.000 2.563 346 D HA 0.139 4.779 4.640 -0.001 0.000 0.222 346 D C 1.371 177.702 176.300 0.051 0.000 1.145 346 D CA 0.051 54.031 54.000 -0.034 0.000 1.001 346 D CB 0.265 41.071 40.800 0.011 0.000 1.049 346 D HN 0.431 nan 8.370 nan 0.000 0.515 347 R N 1.458 122.008 120.500 0.084 0.000 2.092 347 R HA -0.050 4.290 4.340 -0.001 0.000 0.231 347 R C 2.088 178.495 176.300 0.177 0.000 1.119 347 R CA 1.206 57.440 56.100 0.222 0.000 0.970 347 R CB -0.049 30.408 30.300 0.262 0.000 0.864 347 R HN 0.316 nan 8.270 nan 0.000 0.440 348 A N 1.168 124.063 122.820 0.124 0.000 2.084 348 A HA -0.158 4.162 4.320 -0.001 0.000 0.221 348 A C 1.548 179.162 177.584 0.050 0.000 1.161 348 A CA 1.337 53.426 52.037 0.086 0.000 0.653 348 A CB -0.144 18.896 19.000 0.066 0.000 0.802 348 A HN 0.249 nan 8.150 nan 0.000 0.457 349 R N -1.499 119.022 120.500 0.036 0.000 2.629 349 R HA 0.171 4.511 4.340 -0.001 0.000 0.408 349 R C -0.600 175.714 176.300 0.025 0.000 1.057 349 R CA -0.185 55.915 56.100 -0.000 0.000 1.119 349 R CB 0.294 30.553 30.300 -0.070 0.000 1.403 349 R HN 0.429 nan 8.270 nan 0.000 0.576 350 K N 1.816 122.263 120.400 0.078 0.000 3.177 350 K HA -0.278 4.042 4.320 -0.001 0.000 0.266 350 K C -0.521 176.147 176.600 0.115 0.000 0.937 350 K CA 1.118 57.472 56.287 0.111 0.000 0.702 350 K CB -1.407 31.135 32.500 0.070 0.000 1.365 350 K HN 0.483 nan 8.250 nan 0.000 0.466 351 R N -0.709 119.860 120.500 0.116 0.000 2.799 351 R HA 0.712 5.051 4.340 -0.001 0.000 0.270 351 R C -0.903 175.480 176.300 0.139 0.000 1.010 351 R CA -1.165 55.021 56.100 0.143 0.000 0.916 351 R CB 1.422 31.785 30.300 0.106 0.000 1.228 351 R HN 0.066 nan 8.270 nan 0.000 0.469 352 I N 1.017 121.670 120.570 0.138 0.000 2.436 352 I HA 0.405 4.575 4.170 -0.001 0.000 0.289 352 I C -0.036 175.956 176.117 -0.208 0.000 1.010 352 I CA -0.930 60.296 61.300 -0.124 0.000 1.098 352 I CB 2.294 40.154 38.000 -0.234 0.000 1.266 352 I HN 0.894 nan 8.210 nan 0.000 0.434 353 G N 5.757 114.178 108.800 -0.631 0.000 2.332 353 G HA2 0.630 4.590 3.960 -0.001 0.000 0.310 353 G HA3 0.630 4.590 3.960 -0.001 0.000 0.310 353 G C -1.204 173.139 174.900 -0.929 0.000 1.123 353 G CA -0.160 44.287 45.100 -1.088 0.000 0.873 353 G HN 0.324 nan 8.290 nan 0.000 0.460 354 F N 0.988 120.587 119.950 -0.586 0.000 2.495 354 F HA 0.732 5.259 4.527 -0.000 0.000 0.327 354 F C 0.494 176.100 175.800 -0.324 0.000 1.103 354 F CA -0.445 57.318 58.000 -0.396 0.000 0.949 354 F CB 2.657 41.473 39.000 -0.306 0.000 1.142 354 F HN 0.689 nan 8.300 nan 0.000 0.457 355 A N 1.381 124.185 122.820 -0.027 0.000 2.556 355 A HA 0.714 5.033 4.320 -0.001 0.000 0.294 355 A C -1.141 176.615 177.584 0.287 0.000 1.091 355 A CA -0.856 51.219 52.037 0.063 0.000 0.704 355 A CB 1.432 20.316 19.000 -0.194 0.000 1.300 355 A HN 0.941 nan 8.150 nan 0.000 0.406 356 V N 0.788 120.877 119.914 0.291 0.000 2.572 356 V HA 0.542 4.662 4.120 -0.001 0.000 0.291 356 V C 0.531 176.761 176.094 0.226 0.000 1.039 356 V CA 0.509 62.954 62.300 0.242 0.000 1.055 356 V CB 0.922 32.779 31.823 0.058 0.000 0.969 356 V HN 1.321 nan 8.190 nan 0.000 0.482 357 S N 4.499 120.289 115.700 0.150 0.000 2.549 357 S HA 0.521 4.991 4.470 -0.001 0.000 0.279 357 S C 1.391 176.095 174.600 0.173 0.000 1.321 357 S CA -0.057 58.241 58.200 0.164 0.000 1.054 357 S CB 1.077 64.340 63.200 0.105 0.000 0.899 357 S HN 1.670 nan 8.310 nan 0.000 0.497 358 A N 3.330 126.217 122.820 0.111 0.000 2.070 358 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 358 A C 1.892 179.530 177.584 0.089 0.000 1.159 358 A CA 1.366 53.456 52.037 0.090 0.000 0.656 358 A CB -1.091 17.912 19.000 0.006 0.000 0.800 358 A HN 1.318 nan 8.150 nan 0.000 0.453 359 c N -0.754 117.886 118.600 0.067 0.000 2.760 359 c HA 0.535 5.105 4.570 -0.001 0.000 0.293 359 c C 0.759 174.869 174.090 0.032 0.000 1.383 359 c CA -0.405 55.947 56.329 0.037 0.000 1.771 359 c CB -2.534 39.985 42.510 0.015 0.000 2.353 359 c HN 0.666 nan 8.230 nan 0.000 0.578 360 H N 0.107 119.148 119.070 -0.048 0.000 2.707 360 H HA 0.460 5.016 4.556 -0.000 0.000 0.359 360 H C 0.160 175.435 175.328 -0.088 0.000 1.113 360 H CA -0.017 55.950 56.048 -0.136 0.000 1.422 360 H CB 0.876 30.482 29.762 -0.259 0.000 1.443 360 H HN 0.385 nan 8.280 nan 0.000 0.591 361 V N 2.009 121.785 119.914 -0.231 0.000 2.352 361 V HA 0.169 4.288 4.120 -0.001 0.000 0.253 361 V C -0.150 175.736 176.094 -0.346 0.000 1.083 361 V CA -0.662 61.498 62.300 -0.233 0.000 0.993 361 V CB -1.356 30.372 31.823 -0.158 0.000 1.111 361 V HN 0.770 nan 8.190 nan 0.000 0.490 362 H N 3.010 121.776 119.070 -0.508 0.000 2.913 362 H HA 0.300 4.856 4.556 -0.000 0.000 0.365 362 H C 0.399 175.540 175.328 -0.312 0.000 1.155 362 H CA 1.087 56.895 56.048 -0.400 0.000 1.417 362 H CB 0.542 30.116 29.762 -0.314 0.000 1.386 362 H HN 0.892 nan 8.280 nan 0.000 0.614 363 D N -0.613 119.709 120.400 -0.129 0.000 2.390 363 D HA 0.116 4.756 4.640 -0.001 0.000 0.279 363 D C 0.522 176.730 176.300 -0.152 0.000 1.193 363 D CA -0.176 53.712 54.000 -0.185 0.000 1.112 363 D CB 0.572 41.285 40.800 -0.144 0.000 1.182 363 D HN 0.793 nan 8.370 nan 0.000 0.569 364 E N -1.846 118.188 120.200 -0.276 0.000 2.703 364 E HA 0.223 4.573 4.350 -0.001 0.000 0.214 364 E C 0.434 176.851 176.600 -0.304 0.000 0.944 364 E CA 0.013 56.232 56.400 -0.303 0.000 1.299 364 E CB -0.468 29.005 29.700 -0.378 0.000 1.189 364 E HN 0.319 nan 8.360 nan 0.000 0.597 365 F N 0.648 120.622 119.950 0.040 0.000 2.727 365 F HA 0.484 5.011 4.527 -0.000 0.000 0.302 365 F C 0.830 176.653 175.800 0.038 0.000 1.107 365 F CA -0.579 57.445 58.000 0.041 0.000 1.277 365 F CB 0.714 39.742 39.000 0.047 0.000 1.079 365 F HN -0.255 nan 8.300 nan 0.000 0.594 366 R N -0.147 120.446 120.500 0.156 0.000 2.740 366 R HA 0.534 4.874 4.340 -0.001 0.000 0.273 366 R C -0.964 175.364 176.300 0.047 0.000 0.998 366 R CA -0.587 55.573 56.100 0.100 0.000 0.900 366 R CB 2.356 32.714 30.300 0.098 0.000 1.223 366 R HN -0.041 nan 8.270 nan 0.000 0.466 367 T N -1.789 112.793 114.554 0.047 0.000 2.883 367 T HA 0.698 5.048 4.350 -0.001 0.000 0.296 367 T C -0.300 174.377 174.700 -0.039 0.000 1.117 367 T CA -0.973 61.162 62.100 0.059 0.000 1.006 367 T CB 1.845 70.754 68.868 0.068 0.000 1.191 367 T HN 0.624 nan 8.240 nan 0.000 0.508 368 A N 0.783 123.465 122.820 -0.229 0.000 2.477 368 A HA 0.699 5.018 4.320 -0.001 0.000 0.246 368 A C 0.488 177.938 177.584 -0.224 0.000 1.078 368 A CA -0.153 51.666 52.037 -0.363 0.000 0.770 368 A CB -0.638 17.904 19.000 -0.763 0.000 1.011 368 A HN 1.574 nan 8.150 nan 0.000 0.494 369 A N 1.600 124.434 122.820 0.023 0.000 2.454 369 A HA 0.683 5.003 4.320 -0.001 0.000 0.302 369 A C -0.960 176.686 177.584 0.104 0.000 1.079 369 A CA -0.481 51.591 52.037 0.058 0.000 0.731 369 A CB 1.667 20.676 19.000 0.014 0.000 1.299 369 A HN 1.264 nan 8.150 nan 0.000 0.413 370 V N 2.174 122.118 119.914 0.051 0.000 2.340 370 V HA 0.402 4.522 4.120 -0.001 0.000 0.277 370 V C -0.471 175.547 176.094 -0.126 0.000 1.017 370 V CA -0.253 62.010 62.300 -0.061 0.000 0.820 370 V CB 0.600 32.440 31.823 0.029 0.000 1.028 370 V HN 0.944 nan 8.190 nan 0.000 0.436 371 E N 2.387 122.459 120.200 -0.213 0.000 2.256 371 E HA 0.885 5.234 4.350 -0.001 0.000 0.267 371 E C 0.185 176.555 176.600 -0.382 0.000 0.892 371 E CA -0.576 55.693 56.400 -0.218 0.000 0.775 371 E CB 2.795 32.481 29.700 -0.023 0.000 1.207 371 E HN 0.834 nan 8.360 nan 0.000 0.420 372 G N 1.594 110.019 108.800 -0.624 0.000 2.320 372 G HA2 0.296 4.255 3.960 -0.001 0.000 0.296 372 G HA3 0.296 4.255 3.960 -0.001 0.000 0.296 372 G C -2.990 171.582 174.900 -0.547 0.000 1.306 372 G CA -0.827 43.812 45.100 -0.768 0.000 0.836 372 G HN 0.379 nan 8.290 nan 0.000 0.517 373 P HA 0.790 nan 4.420 nan 0.000 0.281 373 P C -1.325 175.748 177.300 -0.377 0.000 1.264 373 P CA -0.466 62.537 63.100 -0.162 0.000 0.824 373 P CB 1.135 32.942 31.700 0.178 0.000 1.092 374 F N -1.403 118.575 119.950 0.046 0.000 2.640 374 F HA 0.534 5.061 4.527 -0.001 0.000 0.324 374 F C -0.095 175.746 175.800 0.067 0.000 1.077 374 F CA -1.052 56.987 58.000 0.066 0.000 0.965 374 F CB 1.744 40.816 39.000 0.119 0.000 1.351 374 F HN 0.004 nan 8.300 nan 0.000 0.487 375 V N 0.934 120.992 119.914 0.240 0.000 2.628 375 V HA 0.864 4.984 4.120 -0.001 0.000 0.306 375 V C -1.126 175.020 176.094 0.086 0.000 1.045 375 V CA -0.187 62.195 62.300 0.136 0.000 0.905 375 V CB 2.008 33.885 31.823 0.091 0.000 0.997 375 V HN 0.867 nan 8.190 nan 0.000 0.436 376 T N 4.677 119.267 114.554 0.059 0.000 3.193 376 T HA 0.446 4.796 4.350 -0.001 0.000 0.332 376 T C -0.859 173.855 174.700 0.023 0.000 1.208 376 T CA -0.703 61.409 62.100 0.020 0.000 1.080 376 T CB 1.083 69.946 68.868 -0.009 0.000 1.180 376 T HN 0.456 nan 8.240 nan 0.000 0.469 382 c N 1.976 120.601 118.600 0.041 0.000 2.696 382 c HA 0.645 5.215 4.570 -0.001 0.000 0.264 382 c C 1.333 175.479 174.090 0.093 0.000 1.288 382 c CA 0.284 56.647 56.329 0.056 0.000 1.717 382 c CB -0.566 41.986 42.510 0.069 0.000 1.893 382 c HN 0.361 nan 8.230 nan 0.000 0.577 383 G N -0.953 107.904 108.800 0.095 0.000 2.476 383 G HA2 0.410 4.370 3.960 -0.001 0.000 0.269 383 G HA3 0.410 4.370 3.960 -0.001 0.000 0.269 383 G C -1.104 173.895 174.900 0.166 0.000 1.195 383 G CA -0.018 45.164 45.100 0.137 0.000 0.843 383 G HN 0.400 nan 8.290 nan 0.000 0.545 384 Y N 1.681 122.040 120.300 0.099 0.000 2.308 384 Y HA 0.399 4.949 4.550 -0.001 0.000 0.329 384 Y C 0.467 176.420 175.900 0.088 0.000 1.111 384 Y CA -0.720 57.448 58.100 0.113 0.000 1.179 384 Y CB 0.837 39.413 38.460 0.194 0.000 1.201 384 Y HN 0.553 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.343 118.700 -0.595 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 385 N CA 0.000 52.796 53.050 -0.424 0.000 0.885 385 N CB 0.000 38.351 38.487 -0.227 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667