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 2zji_1_A 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 SLQLcGXXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXXDcY KFAISQSSCG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRGSFV 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 0.000 176.697 176.600 0.161 0.000 1.382 1 E CA 0.000 56.489 56.400 0.148 0.000 0.976 1 E CB 0.000 29.791 29.700 0.151 0.000 0.812 2 M N 0.832 120.529 119.600 0.161 0.000 2.502 2 M HA 0.204 4.684 4.480 -0.001 0.000 0.243 2 M C 0.059 176.413 176.300 0.089 0.000 1.130 2 M CA 0.209 55.587 55.300 0.130 0.000 1.055 2 M CB 0.828 33.500 32.600 0.119 0.000 1.457 2 M HN -0.193 nan 8.290 nan 0.000 0.488 3 V N 2.322 122.286 119.914 0.083 0.000 2.572 3 V HA -0.041 4.079 4.120 -0.001 0.000 0.291 3 V C 0.534 176.633 176.094 0.009 0.000 1.039 3 V CA 0.515 62.846 62.300 0.053 0.000 1.055 3 V CB 0.547 32.400 31.823 0.049 0.000 0.969 3 V HN 0.544 nan 8.190 nan 0.000 0.482 4 D N 3.265 123.668 120.400 0.004 0.000 2.981 4 D HA -0.181 4.458 4.640 -0.001 0.000 0.223 4 D C 0.995 177.252 176.300 -0.072 0.000 1.151 4 D CA 1.106 55.089 54.000 -0.027 0.000 0.827 4 D CB -0.833 39.945 40.800 -0.037 0.000 1.101 4 D HN 0.875 nan 8.370 nan 0.000 0.426 5 N N 0.054 118.724 118.700 -0.050 0.000 2.398 5 N HA 0.016 4.756 4.740 -0.001 0.000 0.188 5 N C 0.370 175.852 175.510 -0.046 0.000 1.122 5 N CA 0.218 53.228 53.050 -0.066 0.000 0.866 5 N CB -0.019 38.480 38.487 0.020 0.000 0.970 5 N HN 0.407 nan 8.380 nan 0.000 0.462 6 L N 0.297 121.491 121.223 -0.049 0.000 2.334 6 L HA 0.561 4.901 4.340 -0.001 0.000 0.276 6 L C 0.304 177.078 176.870 -0.161 0.000 1.014 6 L CA -0.848 53.947 54.840 -0.074 0.000 0.815 6 L CB 1.639 43.715 42.059 0.029 0.000 1.268 6 L HN -0.064 nan 8.230 nan 0.000 0.428 7 R N 1.030 121.267 120.500 -0.437 0.000 2.855 7 R HA 0.884 5.224 4.340 -0.001 0.000 0.266 7 R C -0.598 175.174 176.300 -0.879 0.000 1.034 7 R CA -0.861 54.885 56.100 -0.590 0.000 0.944 7 R CB 2.323 32.266 30.300 -0.595 0.000 1.219 7 R HN 0.842 nan 8.270 nan 0.000 0.474 8 G N 0.555 109.030 108.800 -0.543 0.000 2.328 8 G HA2 0.261 4.220 3.960 -0.001 0.000 0.295 8 G HA3 0.261 4.220 3.960 -0.001 0.000 0.295 8 G C -1.701 173.094 174.900 -0.176 0.000 1.413 8 G CA -0.748 44.145 45.100 -0.346 0.000 0.817 8 G HN 0.227 nan 8.290 nan 0.000 0.546 9 K N 0.196 120.550 120.400 -0.077 0.000 2.259 9 K HA 0.607 4.926 4.320 -0.001 0.000 0.252 9 K C 0.063 176.605 176.600 -0.096 0.000 0.936 9 K CA -0.607 55.646 56.287 -0.058 0.000 0.810 9 K CB 2.007 34.520 32.500 0.021 0.000 1.143 9 K HN 0.480 nan 8.250 nan 0.000 0.427 10 S N 0.921 116.575 115.700 -0.076 0.000 2.555 10 S HA 0.153 4.623 4.470 -0.001 0.000 0.293 10 S C 1.100 175.692 174.600 -0.013 0.000 1.248 10 S CA 1.478 59.649 58.200 -0.048 0.000 1.096 10 S CB -0.556 62.633 63.200 -0.019 0.000 0.881 10 S HN 0.872 nan 8.310 nan 0.000 0.498 11 G N 3.867 112.668 108.800 0.001 0.000 2.176 11 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.253 11 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.253 11 G C 0.496 175.421 174.900 0.041 0.000 0.979 11 G CA 0.619 45.736 45.100 0.028 0.000 0.641 11 G HN 0.680 nan 8.290 nan 0.000 0.530 12 Q N -0.305 119.518 119.800 0.038 0.000 2.217 12 Q HA 0.479 4.819 4.340 -0.001 0.000 0.217 12 Q C 1.214 177.276 176.000 0.104 0.000 0.844 12 Q CA 1.057 56.932 55.803 0.121 0.000 0.957 12 Q CB 0.610 29.446 28.738 0.164 0.000 1.127 12 Q HN 1.826 nan 8.270 nan 0.000 0.503 13 G N 0.036 108.831 108.800 -0.009 0.000 2.712 13 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.683 13 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.683 13 G C -1.359 173.469 174.900 -0.119 0.000 1.320 13 G CA -0.797 44.285 45.100 -0.029 0.000 0.847 13 G HN 0.147 nan 8.290 nan 0.000 0.553 14 Y N 0.182 120.422 120.300 -0.101 0.000 2.352 14 Y HA 0.654 5.203 4.550 -0.001 0.000 0.339 14 Y C 0.607 176.438 175.900 -0.114 0.000 0.992 14 Y CA -0.431 57.591 58.100 -0.130 0.000 1.100 14 Y CB 1.690 40.077 38.460 -0.122 0.000 1.192 14 Y HN 0.775 nan 8.280 nan 0.000 0.458 15 Y N 0.526 120.835 120.300 0.015 0.000 2.485 15 Y HA 0.827 5.376 4.550 -0.001 0.000 0.345 15 Y C -1.410 174.500 175.900 0.016 0.000 0.998 15 Y CA -1.719 56.368 58.100 -0.020 0.000 1.059 15 Y CB 0.937 39.406 38.460 0.015 0.000 1.234 15 Y HN 0.417 nan 8.280 nan 0.000 0.461 16 V N 2.303 122.319 119.914 0.170 0.000 2.815 16 V HA 0.359 4.478 4.120 -0.001 0.000 0.314 16 V C -0.614 175.576 176.094 0.161 0.000 1.064 16 V CA -0.917 61.447 62.300 0.107 0.000 0.952 16 V CB 1.785 33.615 31.823 0.011 0.000 1.020 16 V HN 0.981 nan 8.190 nan 0.000 0.439 17 E N 4.999 125.293 120.200 0.156 0.000 2.290 17 E HA 0.432 4.782 4.350 -0.001 0.000 0.277 17 E C -0.853 175.781 176.600 0.057 0.000 1.035 17 E CA -0.151 56.331 56.400 0.136 0.000 0.873 17 E CB 0.793 30.599 29.700 0.177 0.000 1.029 17 E HN 0.620 nan 8.360 nan 0.000 0.419 18 M N 1.932 121.550 119.600 0.030 0.000 2.658 18 M HA 0.337 4.817 4.480 -0.001 0.000 0.295 18 M C -0.562 175.736 176.300 -0.003 0.000 1.248 18 M CA -0.941 54.345 55.300 -0.024 0.000 0.843 18 M CB 2.452 35.006 32.600 -0.077 0.000 1.749 18 M HN 0.477 nan 8.290 nan 0.000 0.464 19 T N -0.379 114.166 114.554 -0.015 0.000 2.863 19 T HA 0.802 5.152 4.350 -0.001 0.000 0.285 19 T C -0.660 174.042 174.700 0.004 0.000 1.009 19 T CA -0.811 61.289 62.100 -0.001 0.000 0.989 19 T CB 1.489 70.357 68.868 0.001 0.000 1.004 19 T HN 0.638 nan 8.240 nan 0.000 0.455 20 V N -0.666 119.243 119.914 -0.010 0.000 2.656 20 V HA 0.978 5.097 4.120 -0.001 0.000 0.307 20 V C 0.624 176.748 176.094 0.050 0.000 1.051 20 V CA 0.097 62.372 62.300 -0.041 0.000 0.893 20 V CB 0.487 32.119 31.823 -0.319 0.000 0.999 20 V HN 1.911 nan 8.190 nan 0.000 0.426 21 G N 3.452 112.320 108.800 0.115 0.000 2.782 21 G HA2 0.230 4.190 3.960 -0.001 0.000 0.228 21 G HA3 0.230 4.190 3.960 -0.001 0.000 0.228 21 G C -0.234 174.737 174.900 0.118 0.000 1.372 21 G CA -0.131 45.078 45.100 0.181 0.000 0.862 21 G HN 2.539 nan 8.290 nan 0.000 0.547 22 S N 0.153 115.921 115.700 0.114 0.000 2.619 22 S HA 0.767 5.236 4.470 -0.001 0.000 0.280 22 S C -2.487 172.152 174.600 0.065 0.000 1.150 22 S CA -0.733 57.512 58.200 0.076 0.000 0.978 22 S CB 3.055 66.293 63.200 0.065 0.000 1.041 22 S HN 0.862 nan 8.310 nan 0.000 0.485 23 P HA 0.277 nan 4.420 nan 0.000 0.269 23 P C -2.755 174.572 177.300 0.045 0.000 1.209 23 P CA -1.161 61.961 63.100 0.038 0.000 0.776 23 P CB -0.990 30.724 31.700 0.024 0.000 0.876 24 P HA 0.049 nan 4.420 nan 0.000 0.261 24 P C -0.427 176.891 177.300 0.030 0.000 1.183 24 P CA 0.704 63.825 63.100 0.034 0.000 0.761 24 P CB 0.123 31.834 31.700 0.018 0.000 0.785 25 Q N 1.777 121.602 119.800 0.041 0.000 2.368 25 Q HA 0.255 4.595 4.340 -0.001 0.000 0.256 25 Q C -0.202 175.807 176.000 0.015 0.000 0.980 25 Q CA -0.382 55.441 55.803 0.033 0.000 0.887 25 Q CB 0.773 29.558 28.738 0.078 0.000 1.221 25 Q HN 0.364 nan 8.270 nan 0.000 0.458 26 T N 3.953 118.510 114.554 0.005 0.000 2.851 26 T HA 0.386 4.736 4.350 -0.001 0.000 0.298 26 T C -0.131 174.572 174.700 0.006 0.000 0.977 26 T CA 0.009 62.113 62.100 0.006 0.000 1.126 26 T CB 0.212 69.083 68.868 0.006 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.529 27 L N 3.394 124.628 121.223 0.019 0.000 2.434 27 L HA 0.448 4.788 4.340 -0.001 0.000 0.260 27 L C -0.053 176.846 176.870 0.049 0.000 0.983 27 L CA -0.995 53.861 54.840 0.026 0.000 0.820 27 L CB 2.232 44.310 42.059 0.032 0.000 1.361 27 L HN 0.565 nan 8.230 nan 0.000 0.410 28 N N 2.810 121.528 118.700 0.030 0.000 2.419 28 N HA 0.497 5.237 4.740 -0.001 0.000 0.264 28 N C -1.159 174.422 175.510 0.119 0.000 1.031 28 N CA -0.518 52.564 53.050 0.053 0.000 0.951 28 N CB 1.226 39.598 38.487 -0.190 0.000 1.101 28 N HN 0.242 nan 8.380 nan 0.000 0.488 29 I N 3.167 123.837 120.570 0.168 0.000 2.418 29 I HA 0.200 4.370 4.170 -0.001 0.000 0.287 29 I C -0.160 175.995 176.117 0.064 0.000 1.008 29 I CA -0.815 60.568 61.300 0.138 0.000 1.104 29 I CB 1.369 39.453 38.000 0.139 0.000 1.264 29 I HN 0.419 nan 8.210 nan 0.000 0.438 30 L N 7.387 128.540 121.223 -0.116 0.000 2.513 30 L HA 0.080 4.420 4.340 -0.001 0.000 0.272 30 L C 0.004 176.757 176.870 -0.195 0.000 1.187 30 L CA 0.493 55.140 54.840 -0.323 0.000 0.895 30 L CB 0.598 42.123 42.059 -0.891 0.000 1.147 30 L HN 0.323 nan 8.230 nan 0.000 0.483 31 V N 4.959 124.790 119.914 -0.139 0.000 2.455 31 V HA 0.237 4.357 4.120 -0.001 0.000 0.273 31 V C -0.245 175.757 176.094 -0.153 0.000 1.045 31 V CA -0.247 61.962 62.300 -0.151 0.000 0.976 31 V CB 1.073 32.814 31.823 -0.136 0.000 0.993 31 V HN 0.758 nan 8.190 nan 0.000 0.475 32 D N 3.010 123.316 120.400 -0.157 0.000 2.476 32 D HA 0.240 4.880 4.640 -0.001 0.000 0.251 32 D C 0.884 177.132 176.300 -0.087 0.000 1.291 32 D CA -0.192 53.743 54.000 -0.108 0.000 0.939 32 D CB 1.887 42.633 40.800 -0.090 0.000 1.221 32 D HN 0.575 nan 8.370 nan 0.000 0.567 33 T N -0.095 114.418 114.554 -0.067 0.000 3.148 33 T HA 0.189 4.538 4.350 -0.001 0.000 0.253 33 T C 1.462 176.270 174.700 0.180 0.000 1.134 33 T CA 0.327 62.440 62.100 0.022 0.000 1.051 33 T CB 0.244 69.018 68.868 -0.156 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 0.892 109.759 108.800 0.113 0.000 3.233 34 G HA2 0.435 4.394 3.960 -0.001 0.000 0.234 34 G HA3 0.435 4.394 3.960 -0.001 0.000 0.234 34 G C 0.326 175.278 174.900 0.087 0.000 1.137 34 G CA 0.124 45.326 45.100 0.169 0.000 0.763 34 G HN 0.750 nan 8.290 nan 0.000 0.549 35 S N -1.955 113.754 115.700 0.015 0.000 2.705 35 S HA 0.656 5.126 4.470 -0.001 0.000 0.280 35 S C 0.006 174.593 174.600 -0.022 0.000 1.174 35 S CA -0.263 57.928 58.200 -0.015 0.000 0.823 35 S CB 1.838 65.076 63.200 0.062 0.000 1.162 35 S HN -0.076 nan 8.310 nan 0.000 0.487 36 S N -0.033 115.674 115.700 0.012 0.000 2.847 36 S HA 0.362 4.832 4.470 -0.001 0.000 0.254 36 S C -0.461 174.205 174.600 0.109 0.000 1.039 36 S CA -0.430 57.789 58.200 0.031 0.000 1.113 36 S CB -0.334 62.870 63.200 0.006 0.000 1.092 36 S HN 0.693 nan 8.310 nan 0.000 0.620 37 N N 1.310 120.103 118.700 0.155 0.000 2.421 37 N HA 0.408 5.147 4.740 -0.001 0.000 0.285 37 N C -1.258 174.380 175.510 0.214 0.000 1.027 37 N CA -0.408 52.771 53.050 0.215 0.000 0.918 37 N CB 0.903 39.584 38.487 0.323 0.000 1.152 37 N HN 0.261 nan 8.380 nan 0.000 0.485 38 F N 2.771 122.746 119.950 0.043 0.000 2.405 38 F HA 0.530 5.057 4.527 -0.001 0.000 0.358 38 F C -0.271 175.490 175.800 -0.065 0.000 1.151 38 F CA -0.716 57.266 58.000 -0.030 0.000 1.161 38 F CB 0.157 39.147 39.000 -0.017 0.000 1.245 38 F HN 0.405 nan 8.300 nan 0.000 0.545 39 A N 6.462 129.040 122.820 -0.403 0.000 2.356 39 A HA 0.713 5.032 4.320 -0.001 0.000 0.310 39 A C -1.241 176.026 177.584 -0.528 0.000 1.075 39 A CA -0.534 51.136 52.037 -0.612 0.000 0.746 39 A CB 1.383 19.723 19.000 -1.100 0.000 1.221 39 A HN 0.813 nan 8.150 nan 0.000 0.443 40 V N 0.134 119.791 119.914 -0.428 0.000 2.876 40 V HA 0.925 5.045 4.120 -0.001 0.000 0.312 40 V C 0.420 176.546 176.094 0.053 0.000 1.085 40 V CA -0.288 61.914 62.300 -0.164 0.000 0.945 40 V CB 1.274 32.927 31.823 -0.283 0.000 1.017 40 V HN 1.509 nan 8.190 nan 0.000 0.428 41 G N 1.657 110.597 108.800 0.233 0.000 2.305 41 G HA2 0.496 4.456 3.960 -0.001 0.000 0.243 41 G HA3 0.496 4.456 3.960 -0.001 0.000 0.243 41 G C 0.591 175.597 174.900 0.177 0.000 1.288 41 G CA 0.211 45.437 45.100 0.209 0.000 0.901 41 G HN 1.869 nan 8.290 nan 0.000 0.516 42 A N 1.616 124.510 122.820 0.123 0.000 2.508 42 A HA 0.771 5.090 4.320 -0.001 0.000 0.250 42 A C 0.983 178.552 177.584 -0.026 0.000 1.208 42 A CA 0.885 52.994 52.037 0.120 0.000 0.960 42 A CB 0.313 19.347 19.000 0.057 0.000 1.099 42 A HN 1.586 nan 8.150 nan 0.000 0.542 43 A N 0.552 123.231 122.820 -0.234 0.000 2.454 43 A HA 0.739 5.058 4.320 -0.001 0.000 0.302 43 A C -2.952 174.101 177.584 -0.886 0.000 1.079 43 A CA -1.807 49.934 52.037 -0.493 0.000 0.731 43 A CB 0.872 19.743 19.000 -0.214 0.000 1.299 43 A HN -0.008 nan 8.150 nan 0.000 0.413 44 P HA 0.004 nan 4.420 nan 0.000 0.235 44 P C -0.369 176.734 177.300 -0.329 0.000 1.765 44 P CA 0.287 62.938 63.100 -0.749 0.000 1.034 44 P CB -0.689 30.752 31.700 -0.431 0.000 1.984 45 H N 3.311 122.163 119.070 -0.363 0.000 2.848 45 H HA 0.056 4.612 4.556 -0.001 0.000 0.341 45 H C -1.315 173.868 175.328 -0.240 0.000 1.060 45 H CA -1.035 54.847 56.048 -0.277 0.000 1.444 45 H CB 0.928 30.527 29.762 -0.272 0.000 1.446 45 H HN 0.065 nan 8.280 nan 0.000 0.583 46 P HA -0.135 nan 4.420 nan 0.000 0.218 46 P C 1.159 178.511 177.300 0.087 0.000 1.148 46 P CA 1.345 64.312 63.100 -0.222 0.000 0.822 46 P CB -0.065 31.432 31.700 -0.338 0.000 0.784 47 F N -1.553 118.447 119.950 0.083 0.000 2.661 47 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 47 F C 1.110 176.808 175.800 -0.170 0.000 1.137 47 F CA -0.441 57.562 58.000 0.004 0.000 1.454 47 F CB -0.033 39.029 39.000 0.104 0.000 1.103 47 F HN -0.173 nan 8.300 nan 0.000 0.577 48 L N -0.014 121.205 121.223 -0.007 0.000 2.305 48 L HA 0.146 4.486 4.340 -0.001 0.000 0.281 48 L C 0.975 177.786 176.870 -0.098 0.000 1.085 48 L CA -0.427 54.325 54.840 -0.146 0.000 0.813 48 L CB 1.032 42.954 42.059 -0.228 0.000 1.157 48 L HN 0.033 nan 8.230 nan 0.000 0.436 49 H N 2.134 121.149 119.070 -0.090 0.000 2.395 49 H HA 0.023 4.579 4.556 -0.001 0.000 0.299 49 H C 0.226 175.532 175.328 -0.036 0.000 1.070 49 H CA 1.010 57.023 56.048 -0.059 0.000 1.356 49 H CB 0.213 29.924 29.762 -0.086 0.000 1.401 49 H HN 0.497 nan 8.280 nan 0.000 0.524 50 R N -1.387 119.166 120.500 0.089 0.000 2.747 50 R HA 0.366 4.706 4.340 -0.001 0.000 0.272 50 R C -1.774 174.572 176.300 0.077 0.000 1.032 50 R CA -1.098 55.001 56.100 -0.001 0.000 0.896 50 R CB 1.529 31.796 30.300 -0.056 0.000 1.253 50 R HN 0.145 nan 8.270 nan 0.000 0.461 51 Y N -2.642 117.645 120.300 -0.021 0.000 2.656 51 Y HA 0.477 5.026 4.550 -0.001 0.000 0.334 51 Y C -1.537 174.407 175.900 0.073 0.000 1.179 51 Y CA -1.654 56.442 58.100 -0.006 0.000 1.050 51 Y CB 0.640 39.072 38.460 -0.045 0.000 1.308 51 Y HN 0.572 nan 8.280 nan 0.000 0.456 52 Y N 2.828 123.187 120.300 0.097 0.000 2.537 52 Y HA 0.285 4.834 4.550 -0.001 0.000 0.339 52 Y C -0.473 175.450 175.900 0.040 0.000 1.066 52 Y CA -0.625 57.484 58.100 0.014 0.000 1.357 52 Y CB 0.694 39.147 38.460 -0.012 0.000 1.175 52 Y HN 0.713 nan 8.280 nan 0.000 0.525 53 Q N 7.020 126.775 119.800 -0.075 0.000 2.509 53 Q HA 0.272 4.612 4.340 -0.001 0.000 0.236 53 Q C 0.968 176.721 176.000 -0.412 0.000 1.073 53 Q CA -0.386 55.292 55.803 -0.210 0.000 0.867 53 Q CB 0.897 29.559 28.738 -0.125 0.000 1.181 53 Q HN 0.774 nan 8.270 nan 0.000 0.526 54 R N 1.007 121.067 120.500 -0.735 0.000 2.120 54 R HA -0.195 4.144 4.340 -0.001 0.000 0.234 54 R C 2.124 178.182 176.300 -0.403 0.000 1.123 54 R CA 1.373 56.962 56.100 -0.851 0.000 0.975 54 R CB 0.119 29.686 30.300 -1.221 0.000 0.866 54 R HN 0.596 nan 8.270 nan 0.000 0.446 55 Q N 1.024 120.667 119.800 -0.262 0.000 2.291 55 Q HA -0.141 4.199 4.340 -0.001 0.000 0.205 55 Q C 1.615 177.573 176.000 -0.069 0.000 0.970 55 Q CA 1.457 57.186 55.803 -0.124 0.000 0.876 55 Q CB -0.150 28.534 28.738 -0.089 0.000 0.935 55 Q HN 0.430 nan 8.270 nan 0.000 0.455 56 L N 1.043 122.221 121.223 -0.076 0.000 2.558 56 L HA 0.169 4.509 4.340 -0.001 0.000 0.225 56 L C 1.049 177.926 176.870 0.011 0.000 1.128 56 L CA -0.030 54.793 54.840 -0.028 0.000 0.868 56 L CB 0.279 42.320 42.059 -0.031 0.000 1.006 56 L HN 0.017 nan 8.230 nan 0.000 0.454 57 S N -0.650 115.064 115.700 0.023 0.000 2.429 57 S HA 0.171 4.640 4.470 -0.001 0.000 0.302 57 S C 1.195 175.863 174.600 0.112 0.000 1.115 57 S CA -0.471 57.787 58.200 0.097 0.000 1.095 57 S CB 1.244 64.554 63.200 0.183 0.000 0.987 57 S HN 0.291 nan 8.310 nan 0.000 0.474 58 S N 2.946 118.703 115.700 0.096 0.000 2.489 58 S HA -0.066 4.404 4.470 -0.001 0.000 0.228 58 S C 1.361 176.023 174.600 0.103 0.000 0.995 58 S CA 0.943 59.195 58.200 0.086 0.000 0.934 58 S CB -0.603 62.633 63.200 0.059 0.000 0.771 58 S HN 0.845 nan 8.310 nan 0.000 0.522 59 T N -2.334 112.298 114.554 0.130 0.000 3.069 59 T HA 0.252 4.602 4.350 -0.001 0.000 0.252 59 T C 0.144 174.938 174.700 0.157 0.000 1.053 59 T CA -0.637 61.535 62.100 0.119 0.000 0.964 59 T CB -0.671 68.257 68.868 0.100 0.000 1.005 59 T HN 0.399 nan 8.240 nan 0.000 0.532 60 Y N 3.099 123.452 120.300 0.089 0.000 2.511 60 Y HA 0.409 4.959 4.550 -0.001 0.000 0.332 60 Y C 0.158 176.101 175.900 0.072 0.000 1.177 60 Y CA -0.792 57.370 58.100 0.104 0.000 1.422 60 Y CB 0.436 38.950 38.460 0.091 0.000 1.271 60 Y HN 0.056 nan 8.280 nan 0.000 0.550 61 R N 5.033 125.097 120.500 -0.727 0.000 2.483 61 R HA 0.176 4.516 4.340 -0.001 0.000 0.303 61 R C -1.602 174.219 176.300 -0.797 0.000 0.987 61 R CA -0.926 54.838 56.100 -0.560 0.000 0.881 61 R CB 1.270 31.430 30.300 -0.234 0.000 1.177 61 R HN 0.708 nan 8.270 nan 0.000 0.451 62 D N 2.172 122.243 120.400 -0.549 0.000 2.350 62 D HA 0.081 4.721 4.640 -0.001 0.000 0.249 62 D C 0.719 176.957 176.300 -0.105 0.000 1.119 62 D CA -0.064 53.791 54.000 -0.242 0.000 0.886 62 D CB 1.037 41.862 40.800 0.042 0.000 1.195 62 D HN 0.417 nan 8.370 nan 0.000 0.437 63 L N 3.245 124.447 121.223 -0.035 0.000 2.567 63 L HA 0.222 4.562 4.340 -0.001 0.000 0.225 63 L C 0.883 177.767 176.870 0.024 0.000 1.119 63 L CA -0.076 54.763 54.840 -0.002 0.000 0.871 63 L CB -0.171 41.902 42.059 0.022 0.000 1.036 63 L HN 0.577 nan 8.230 nan 0.000 0.459 64 R N 0.189 120.713 120.500 0.040 0.000 3.641 64 R HA -0.177 4.163 4.340 -0.001 0.000 0.286 64 R C -0.480 175.847 176.300 0.046 0.000 1.153 64 R CA 0.753 56.880 56.100 0.044 0.000 0.775 64 R CB -1.743 28.575 30.300 0.030 0.000 1.215 64 R HN 0.306 nan 8.270 nan 0.000 0.474 65 K N -0.582 119.853 120.400 0.058 0.000 2.426 65 K HA 0.583 4.902 4.320 -0.001 0.000 0.251 65 K C 0.136 176.780 176.600 0.074 0.000 0.941 65 K CA -0.328 55.994 56.287 0.058 0.000 0.808 65 K CB 2.304 34.836 32.500 0.054 0.000 1.265 65 K HN 0.132 nan 8.250 nan 0.000 0.432 66 G N 0.369 109.209 108.800 0.066 0.000 2.417 66 G HA2 0.580 4.539 3.960 -0.001 0.000 0.334 66 G HA3 0.580 4.539 3.960 -0.001 0.000 0.334 66 G C -1.467 173.476 174.900 0.071 0.000 1.150 66 G CA -0.508 44.638 45.100 0.077 0.000 0.923 66 G HN 0.327 nan 8.290 nan 0.000 0.485 67 V N 1.491 121.450 119.914 0.074 0.000 2.577 67 V HA 0.659 4.779 4.120 -0.001 0.000 0.303 67 V C -1.896 174.156 176.094 -0.069 0.000 1.042 67 V CA -0.977 61.334 62.300 0.019 0.000 0.872 67 V CB 1.543 33.390 31.823 0.040 0.000 0.998 67 V HN 0.733 nan 8.190 nan 0.000 0.423 68 Y N 5.317 125.482 120.300 -0.226 0.000 2.328 68 Y HA 0.706 5.256 4.550 -0.001 0.000 0.336 68 Y C -0.596 175.042 175.900 -0.438 0.000 0.960 68 Y CA -0.576 57.341 58.100 -0.305 0.000 1.134 68 Y CB 1.960 40.311 38.460 -0.182 0.000 1.166 68 Y HN 0.452 nan 8.280 nan 0.000 0.464 69 V N 9.124 128.535 119.914 -0.837 0.000 2.305 69 V HA 0.364 4.484 4.120 -0.001 0.000 0.275 69 V C -2.395 173.378 176.094 -0.536 0.000 1.020 69 V CA -1.690 60.168 62.300 -0.735 0.000 0.811 69 V CB 0.845 31.886 31.823 -1.303 0.000 1.031 69 V HN 0.626 nan 8.190 nan 0.000 0.439 70 P HA 0.596 nan 4.420 nan 0.000 0.282 70 P C -1.452 175.838 177.300 -0.016 0.000 1.259 70 P CA -0.277 62.738 63.100 -0.142 0.000 0.826 70 P CB 1.555 33.308 31.700 0.088 0.000 1.064 71 Y N -3.113 117.194 120.300 0.013 0.000 2.974 71 Y HA 0.485 5.035 4.550 -0.001 0.000 0.310 71 Y C 1.575 177.505 175.900 0.049 0.000 1.551 71 Y CA -0.831 57.293 58.100 0.040 0.000 1.084 71 Y CB -0.743 37.755 38.460 0.063 0.000 1.446 71 Y HN 0.139 nan 8.280 nan 0.000 0.472 72 T N -0.852 113.894 114.554 0.319 0.000 2.708 72 T HA -0.156 4.194 4.350 -0.001 0.000 0.266 72 T C 1.928 176.721 174.700 0.154 0.000 1.037 72 T CA 2.618 64.827 62.100 0.182 0.000 1.146 72 T CB -0.676 68.285 68.868 0.155 0.000 0.865 72 T HN 0.745 nan 8.240 nan 0.000 0.435 73 Q N 0.646 120.611 119.800 0.275 0.000 2.084 73 Q HA 0.503 4.842 4.340 -0.001 0.000 0.194 73 Q C 1.760 177.785 176.000 0.043 0.000 0.969 73 Q CA 1.233 57.152 55.803 0.194 0.000 0.829 73 Q CB -0.697 28.218 28.738 0.295 0.000 0.904 73 Q HN 0.655 nan 8.270 nan 0.000 0.464 74 G N -0.867 107.818 108.800 -0.191 0.000 3.198 74 G HA2 0.538 4.498 3.960 -0.001 0.000 0.166 74 G HA3 0.538 4.498 3.960 -0.001 0.000 0.166 74 G C -1.045 173.221 174.900 -1.056 0.000 1.134 74 G CA 0.207 45.065 45.100 -0.404 0.000 0.941 74 G HN 0.849 nan 8.290 nan 0.000 0.639 75 K N -1.223 118.713 120.400 -0.774 0.000 2.615 75 K HA 0.558 4.878 4.320 -0.001 0.000 0.291 75 K C -1.652 174.800 176.600 -0.246 0.000 1.017 75 K CA -0.916 54.953 56.287 -0.697 0.000 0.882 75 K CB 1.418 33.566 32.500 -0.586 0.000 1.522 75 K HN 1.008 nan 8.250 nan 0.000 0.412 76 W N 0.611 121.659 121.300 -0.420 0.000 3.022 76 W HA 0.697 5.357 4.660 -0.001 0.000 0.335 76 W C -1.515 174.691 176.519 -0.523 0.000 1.133 76 W CA -0.427 56.620 57.345 -0.497 0.000 1.219 76 W CB 1.446 30.428 29.460 -0.796 0.000 1.409 76 W HN 0.867 nan 8.180 nan 0.000 0.507 77 E N 1.483 121.602 120.200 -0.135 0.000 2.238 77 E HA 0.683 5.032 4.350 -0.001 0.000 0.267 77 E C -0.693 176.002 176.600 0.159 0.000 0.887 77 E CA -0.609 55.699 56.400 -0.153 0.000 0.769 77 E CB 2.409 31.985 29.700 -0.207 0.000 1.187 77 E HN 0.782 nan 8.360 nan 0.000 0.416 78 G N 2.302 111.222 108.800 0.200 0.000 2.682 78 G HA2 0.361 4.321 3.960 -0.001 0.000 0.290 78 G HA3 0.361 4.321 3.960 -0.001 0.000 0.290 78 G C -1.386 173.616 174.900 0.169 0.000 1.425 78 G CA -0.677 44.557 45.100 0.224 0.000 0.807 78 G HN 0.496 nan 8.290 nan 0.000 0.482 79 E N -0.052 120.237 120.200 0.149 0.000 2.166 79 E HA 0.443 4.793 4.350 -0.001 0.000 0.275 79 E C -0.417 176.290 176.600 0.178 0.000 0.941 79 E CA -0.452 56.033 56.400 0.142 0.000 0.784 79 E CB 2.397 32.169 29.700 0.120 0.000 1.115 79 E HN 0.242 nan 8.360 nan 0.000 0.399 80 L N 2.307 123.629 121.223 0.164 0.000 2.350 80 L HA 0.624 4.964 4.340 -0.001 0.000 0.275 80 L C 0.642 177.617 176.870 0.174 0.000 1.099 80 L CA -0.048 54.892 54.840 0.167 0.000 0.808 80 L CB 1.051 43.187 42.059 0.129 0.000 1.149 80 L HN 0.679 nan 8.230 nan 0.000 0.442 81 G N 0.467 109.379 108.800 0.186 0.000 2.606 81 G HA2 0.605 4.564 3.960 -0.001 0.000 0.300 81 G HA3 0.605 4.564 3.960 -0.001 0.000 0.300 81 G C -1.301 173.649 174.900 0.084 0.000 1.360 81 G CA -0.223 44.925 45.100 0.079 0.000 0.783 81 G HN 0.534 nan 8.290 nan 0.000 0.484 82 T N -1.838 112.688 114.554 -0.048 0.000 2.900 82 T HA 0.770 5.120 4.350 -0.001 0.000 0.295 82 T C -1.451 173.300 174.700 0.086 0.000 1.044 82 T CA -0.650 61.480 62.100 0.051 0.000 0.995 82 T CB 2.899 71.776 68.868 0.015 0.000 1.072 82 T HN 0.608 nan 8.240 nan 0.000 0.473 83 D N 0.250 120.753 120.400 0.171 0.000 2.692 83 D HA 0.310 4.950 4.640 -0.001 0.000 0.290 83 D C -0.937 175.454 176.300 0.153 0.000 1.281 83 D CA -0.711 53.410 54.000 0.201 0.000 0.804 83 D CB 1.809 42.821 40.800 0.353 0.000 1.331 83 D HN 0.676 nan 8.370 nan 0.000 0.432 84 L N 1.307 122.610 121.223 0.133 0.000 2.369 84 L HA 0.365 4.705 4.340 -0.001 0.000 0.279 84 L C -0.163 176.767 176.870 0.101 0.000 1.108 84 L CA -0.438 54.462 54.840 0.099 0.000 0.852 84 L CB 0.760 42.866 42.059 0.078 0.000 1.169 84 L HN 0.042 nan 8.230 nan 0.000 0.452 85 V N 2.686 122.666 119.914 0.111 0.000 2.555 85 V HA 0.565 4.684 4.120 -0.001 0.000 0.302 85 V C -0.024 176.126 176.094 0.094 0.000 1.038 85 V CA -0.367 61.995 62.300 0.103 0.000 0.887 85 V CB 1.834 33.741 31.823 0.140 0.000 0.991 85 V HN 0.810 nan 8.190 nan 0.000 0.434 86 S N 3.975 119.695 115.700 0.033 0.000 2.588 86 S HA 0.785 5.255 4.470 -0.001 0.000 0.275 86 S C -1.225 173.364 174.600 -0.018 0.000 1.130 86 S CA -0.570 57.647 58.200 0.028 0.000 0.855 86 S CB 1.569 64.778 63.200 0.016 0.000 1.116 86 S HN 0.542 nan 8.310 nan 0.000 0.472 87 I N 4.184 124.753 120.570 -0.002 0.000 2.437 87 I HA 0.339 4.509 4.170 -0.001 0.000 0.279 87 I C -1.901 174.202 176.117 -0.023 0.000 1.028 87 I CA -2.168 59.120 61.300 -0.020 0.000 1.142 87 I CB 2.005 40.002 38.000 -0.004 0.000 1.266 87 I HN 0.471 nan 8.210 nan 0.000 0.461 88 P HA -0.197 nan 4.420 nan 0.000 0.216 88 P C 0.695 177.842 177.300 -0.255 0.000 1.157 88 P CA 1.584 64.572 63.100 -0.187 0.000 0.880 88 P CB 0.048 31.584 31.700 -0.273 0.000 0.791 89 H N -1.203 117.883 119.070 0.027 0.000 2.655 89 H HA 0.450 5.006 4.556 -0.001 0.000 0.309 89 H C 1.111 176.462 175.328 0.039 0.000 1.180 89 H CA 0.218 56.286 56.048 0.035 0.000 1.087 89 H CB -0.317 29.464 29.762 0.031 0.000 1.494 89 H HN 0.141 nan 8.280 nan 0.000 0.515 90 G N 0.979 109.837 108.800 0.097 0.000 3.247 90 G HA2 0.290 4.250 3.960 -0.001 0.000 0.199 90 G HA3 0.290 4.250 3.960 -0.001 0.000 0.199 90 G C -2.531 172.418 174.900 0.081 0.000 1.172 90 G CA -1.119 44.032 45.100 0.085 0.000 0.844 90 G HN -0.048 nan 8.290 nan 0.000 0.619 91 P HA 0.094 nan 4.420 nan 0.000 0.271 91 P C -0.587 176.742 177.300 0.049 0.000 1.216 91 P CA -0.217 62.925 63.100 0.071 0.000 0.776 91 P CB 0.832 32.559 31.700 0.046 0.000 0.881 92 N N 1.837 120.568 118.700 0.051 0.000 3.193 92 N HA 0.162 4.902 4.740 -0.001 0.000 0.312 92 N C -0.218 175.307 175.510 0.025 0.000 1.261 92 N CA -0.034 53.036 53.050 0.033 0.000 1.208 92 N CB -0.129 38.379 38.487 0.035 0.000 1.471 92 N HN 0.225 nan 8.380 nan 0.000 0.548 93 V N -1.896 118.029 119.914 0.018 0.000 3.130 93 V HA 0.673 4.793 4.120 -0.001 0.000 0.310 93 V C -0.232 175.866 176.094 0.007 0.000 1.158 93 V CA -0.689 61.615 62.300 0.007 0.000 1.029 93 V CB 1.979 33.794 31.823 -0.013 0.000 1.057 93 V HN -0.027 nan 8.190 nan 0.000 0.436 94 T N 1.920 116.474 114.554 0.001 0.000 2.928 94 T HA 0.716 5.066 4.350 -0.001 0.000 0.296 94 T C -0.544 174.152 174.700 -0.005 0.000 1.000 94 T CA -0.377 61.730 62.100 0.012 0.000 0.989 94 T CB 1.374 70.254 68.868 0.019 0.000 1.005 94 T HN 1.473 nan 8.240 nan 0.000 0.442 95 V N 1.165 121.079 119.914 -0.000 0.000 2.864 95 V HA 0.729 4.849 4.120 -0.001 0.000 0.314 95 V C -0.201 175.902 176.094 0.015 0.000 1.073 95 V CA -1.584 60.695 62.300 -0.035 0.000 0.956 95 V CB 1.915 33.652 31.823 -0.142 0.000 1.023 95 V HN 0.837 nan 8.190 nan 0.000 0.435 96 R N 2.117 122.618 120.500 0.001 0.000 2.210 96 R HA 0.731 5.071 4.340 -0.001 0.000 0.338 96 R C -0.199 176.125 176.300 0.041 0.000 1.062 96 R CA 0.406 56.526 56.100 0.034 0.000 0.902 96 R CB 0.457 30.769 30.300 0.019 0.000 1.050 96 R HN 1.205 nan 8.270 nan 0.000 0.461 97 A N 4.167 127.054 122.820 0.112 0.000 2.423 97 A HA 0.436 4.756 4.320 -0.001 0.000 0.304 97 A C -0.938 176.770 177.584 0.207 0.000 1.104 97 A CA -1.074 51.058 52.037 0.158 0.000 0.757 97 A CB 1.190 20.361 19.000 0.284 0.000 1.313 97 A HN 0.780 nan 8.150 nan 0.000 0.423 98 N N 0.560 119.384 118.700 0.208 0.000 2.492 98 N HA 0.328 5.067 4.740 -0.001 0.000 0.262 98 N C -0.916 174.770 175.510 0.294 0.000 1.202 98 N CA 0.659 53.835 53.050 0.210 0.000 0.926 98 N CB 0.656 39.247 38.487 0.173 0.000 1.078 98 N HN 0.504 nan 8.380 nan 0.000 0.454 99 I N 0.930 121.636 120.570 0.226 0.000 2.466 99 I HA 0.307 4.477 4.170 -0.001 0.000 0.289 99 I C -0.157 176.025 176.117 0.107 0.000 1.026 99 I CA -1.020 60.346 61.300 0.110 0.000 1.078 99 I CB 1.879 39.917 38.000 0.063 0.000 1.249 99 I HN 0.366 nan 8.210 nan 0.000 0.429 100 A N 5.227 128.053 122.820 0.010 0.000 2.316 100 A HA 0.721 5.040 4.320 -0.001 0.000 0.311 100 A C 0.361 177.946 177.584 0.001 0.000 1.339 100 A CA -0.420 51.663 52.037 0.076 0.000 0.960 100 A CB 0.264 19.363 19.000 0.164 0.000 1.152 100 A HN 0.807 nan 8.150 nan 0.000 0.547 101 A N 4.170 127.061 122.820 0.118 0.000 2.437 101 A HA 0.510 4.829 4.320 -0.001 0.000 0.303 101 A C 0.157 177.792 177.584 0.085 0.000 1.324 101 A CA -0.300 51.810 52.037 0.122 0.000 0.983 101 A CB -0.566 18.513 19.000 0.133 0.000 1.142 101 A HN 0.770 nan 8.150 nan 0.000 0.541 102 I N 3.390 123.985 120.570 0.041 0.000 2.505 102 I HA 0.035 4.205 4.170 -0.001 0.000 0.287 102 I C 1.579 177.750 176.117 0.091 0.000 1.104 102 I CA 0.431 61.770 61.300 0.066 0.000 1.387 102 I CB 0.865 38.857 38.000 -0.013 0.000 1.404 102 I HN 0.816 nan 8.210 nan 0.000 0.528 103 T N 0.938 115.543 114.554 0.085 0.000 2.990 103 T HA 0.212 4.561 4.350 -0.001 0.000 0.250 103 T C 0.403 175.136 174.700 0.055 0.000 1.041 103 T CA -0.168 61.962 62.100 0.049 0.000 1.010 103 T CB 0.354 69.243 68.868 0.036 0.000 1.003 103 T HN 0.607 nan 8.240 nan 0.000 0.499 104 E N 0.962 121.204 120.200 0.071 0.000 2.321 104 E HA 0.514 4.864 4.350 -0.001 0.000 0.281 104 E C -1.571 175.057 176.600 0.047 0.000 0.910 104 E CA -0.567 55.869 56.400 0.060 0.000 0.770 104 E CB 1.909 31.628 29.700 0.031 0.000 1.225 104 E HN 0.371 nan 8.360 nan 0.000 0.417 105 S N 2.552 118.301 115.700 0.082 0.000 2.556 105 S HA 0.606 5.076 4.470 -0.001 0.000 0.271 105 S C -1.375 173.278 174.600 0.088 0.000 1.135 105 S CA -1.002 57.231 58.200 0.056 0.000 0.858 105 S CB 1.950 65.167 63.200 0.028 0.000 1.114 105 S HN 0.466 nan 8.310 nan 0.000 0.468 106 D N 0.236 120.679 120.400 0.072 0.000 2.757 106 D HA 0.468 5.108 4.640 -0.001 0.000 0.249 106 D C -0.897 175.507 176.300 0.173 0.000 1.168 106 D CA -0.463 53.593 54.000 0.094 0.000 0.870 106 D CB 0.960 41.771 40.800 0.018 0.000 1.411 106 D HN 0.701 nan 8.370 nan 0.000 0.525 107 K N 2.109 122.643 120.400 0.224 0.000 3.035 107 K HA -0.256 4.064 4.320 -0.001 0.000 0.262 107 K C -0.018 176.811 176.600 0.381 0.000 1.024 107 K CA 0.463 56.921 56.287 0.284 0.000 0.748 107 K CB -1.065 31.591 32.500 0.259 0.000 1.247 107 K HN 0.465 nan 8.250 nan 0.000 0.482 108 F N -0.075 119.951 119.950 0.128 0.000 2.390 108 F HA 0.282 4.808 4.527 -0.001 0.000 0.281 108 F C 0.577 176.319 175.800 -0.097 0.000 1.016 108 F CA 0.044 58.047 58.000 0.005 0.000 1.286 108 F CB 0.414 39.291 39.000 -0.205 0.000 1.134 108 F HN -0.056 nan 8.300 nan 0.000 0.597 109 F N 1.871 121.810 119.950 -0.018 0.000 2.399 109 F HA 0.336 4.863 4.527 -0.000 0.000 0.342 109 F C -0.005 175.743 175.800 -0.087 0.000 1.106 109 F CA -0.487 57.328 58.000 -0.308 0.000 1.196 109 F CB 0.508 39.309 39.000 -0.331 0.000 1.163 109 F HN -0.289 nan 8.300 nan 0.000 0.547 110 I N 2.461 122.941 120.570 -0.150 0.000 2.336 110 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 110 I C -0.100 175.790 176.117 -0.378 0.000 0.991 110 I CA -0.793 60.408 61.300 -0.165 0.000 1.227 110 I CB 1.127 39.038 38.000 -0.147 0.000 1.366 110 I HN 0.493 nan 8.210 nan 0.000 0.466 111 N N 4.644 122.875 118.700 -0.781 0.000 2.438 111 N HA 0.191 4.931 4.740 -0.001 0.000 0.267 111 N C 0.791 175.999 175.510 -0.504 0.000 1.222 111 N CA 1.429 53.782 53.050 -1.160 0.000 0.930 111 N CB 0.565 38.184 38.487 -1.447 0.000 1.083 111 N HN 0.864 nan 8.380 nan 0.000 0.476 112 G N 1.511 110.098 108.800 -0.355 0.000 2.176 112 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.232 112 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.232 112 G C 0.174 175.010 174.900 -0.108 0.000 0.986 112 G CA 0.330 45.321 45.100 -0.181 0.000 0.643 112 G HN 0.966 nan 8.290 nan 0.000 0.522 113 S N -0.579 115.010 115.700 -0.185 0.000 2.632 113 S HA 0.587 5.057 4.470 -0.001 0.000 0.267 113 S C 0.584 175.079 174.600 -0.174 0.000 1.276 113 S CA 0.355 58.431 58.200 -0.208 0.000 0.998 113 S CB 1.729 64.648 63.200 -0.467 0.000 0.953 113 S HN 0.299 nan 8.310 nan 0.000 0.547 114 N N 0.938 119.496 118.700 -0.237 0.000 2.238 114 N HA 0.243 4.982 4.740 -0.001 0.000 0.222 114 N C -0.772 174.396 175.510 -0.570 0.000 1.133 114 N CA -0.692 52.109 53.050 -0.414 0.000 0.854 114 N CB 0.264 38.529 38.487 -0.369 0.000 1.041 114 N HN 0.757 nan 8.380 nan 0.000 0.510 115 W N -0.392 120.646 121.300 -0.436 0.000 2.689 115 W HA 0.550 5.209 4.660 -0.001 0.000 0.340 115 W C -0.603 175.850 176.519 -0.111 0.000 1.060 115 W CA -0.662 56.462 57.345 -0.370 0.000 1.218 115 W CB 0.696 29.968 29.460 -0.314 0.000 1.410 115 W HN -0.111 nan 8.180 nan 0.000 0.528 116 E N 1.442 121.785 120.200 0.238 0.000 2.601 116 E HA 0.359 4.708 4.350 -0.001 0.000 0.219 116 E C 0.588 177.442 176.600 0.423 0.000 0.964 116 E CA 0.073 56.559 56.400 0.143 0.000 1.050 116 E CB 1.462 31.173 29.700 0.018 0.000 1.068 116 E HN 0.670 nan 8.360 nan 0.000 0.496 117 G N 0.007 109.151 108.800 0.573 0.000 2.554 117 G HA2 0.609 4.568 3.960 -0.001 0.000 0.306 117 G HA3 0.609 4.568 3.960 -0.001 0.000 0.306 117 G C -1.789 173.249 174.900 0.230 0.000 1.320 117 G CA -0.703 44.636 45.100 0.399 0.000 0.800 117 G HN 0.050 nan 8.290 nan 0.000 0.481 118 I N -0.423 120.199 120.570 0.086 0.000 2.619 118 I HA 0.624 4.794 4.170 -0.001 0.000 0.292 118 I C -1.651 174.530 176.117 0.107 0.000 1.100 118 I CA -1.096 60.203 61.300 -0.002 0.000 1.043 118 I CB 2.149 40.145 38.000 -0.006 0.000 1.239 118 I HN 0.470 nan 8.210 nan 0.000 0.420 119 L N 7.837 129.086 121.223 0.045 0.000 2.283 119 L HA 0.644 4.984 4.340 -0.001 0.000 0.281 119 L C 0.108 176.958 176.870 -0.032 0.000 1.033 119 L CA -0.031 54.827 54.840 0.030 0.000 0.848 119 L CB 0.968 42.918 42.059 -0.182 0.000 1.226 119 L HN 0.640 nan 8.230 nan 0.000 0.429 120 G N 5.391 114.218 108.800 0.045 0.000 2.372 120 G HA2 0.350 4.309 3.960 -0.001 0.000 0.286 120 G HA3 0.350 4.309 3.960 -0.001 0.000 0.286 120 G C 0.448 175.334 174.900 -0.022 0.000 1.153 120 G CA -0.344 44.767 45.100 0.019 0.000 0.985 120 G HN 0.745 nan 8.290 nan 0.000 0.429 121 L N 1.984 123.150 121.223 -0.095 0.000 2.640 121 L HA 0.266 4.605 4.340 -0.001 0.000 0.230 121 L C 1.867 178.703 176.870 -0.057 0.000 1.123 121 L CA -0.158 54.582 54.840 -0.167 0.000 0.900 121 L CB 0.006 41.770 42.059 -0.492 0.000 1.146 121 L HN 0.586 nan 8.230 nan 0.000 0.484 122 A N -0.802 121.965 122.820 -0.088 0.000 2.275 122 A HA 0.402 4.721 4.320 -0.001 0.000 0.282 122 A C -0.696 176.666 177.584 -0.370 0.000 1.275 122 A CA -0.112 51.715 52.037 -0.349 0.000 0.842 122 A CB 0.049 18.898 19.000 -0.252 0.000 1.280 122 A HN 0.096 nan 8.150 nan 0.000 0.508 123 Y N -1.744 118.441 120.300 -0.193 0.000 2.374 123 Y HA 0.427 4.977 4.550 -0.001 0.000 0.322 123 Y C 1.640 177.528 175.900 -0.021 0.000 1.275 123 Y CA 0.219 58.278 58.100 -0.070 0.000 1.307 123 Y CB 0.982 39.409 38.460 -0.054 0.000 1.282 123 Y HN 0.670 nan 8.280 nan 0.000 0.509 124 A N 0.769 123.707 122.820 0.196 0.000 2.032 124 A HA -0.260 4.060 4.320 -0.001 0.000 0.221 124 A C 1.951 179.599 177.584 0.108 0.000 1.165 124 A CA 2.011 54.123 52.037 0.125 0.000 0.645 124 A CB -0.674 18.394 19.000 0.114 0.000 0.807 124 A HN 0.905 nan 8.150 nan 0.000 0.453 125 E N 0.380 120.661 120.200 0.134 0.000 2.118 125 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 125 E C 1.515 178.188 176.600 0.121 0.000 0.992 125 E CA 1.698 58.173 56.400 0.126 0.000 0.804 125 E CB -0.360 29.440 29.700 0.166 0.000 0.741 125 E HN 0.827 nan 8.360 nan 0.000 0.458 126 I N -2.615 118.000 120.570 0.075 0.000 3.904 126 I HA 0.447 4.616 4.170 -0.001 0.000 0.333 126 I C 0.552 176.666 176.117 -0.005 0.000 1.361 126 I CA -0.434 60.862 61.300 -0.007 0.000 1.116 126 I CB 0.283 38.112 38.000 -0.286 0.000 1.028 126 I HN -0.041 nan 8.210 nan 0.000 0.398 127 A N 1.589 124.431 122.820 0.037 0.000 2.407 127 A HA 0.560 4.880 4.320 -0.001 0.000 0.248 127 A C 0.086 177.707 177.584 0.063 0.000 1.082 127 A CA -0.192 51.882 52.037 0.061 0.000 0.785 127 A CB 0.311 19.359 19.000 0.080 0.000 1.020 127 A HN 0.532 nan 8.150 nan 0.000 0.489 128 R N 1.492 122.036 120.500 0.074 0.000 2.589 128 R HA 0.449 4.789 4.340 -0.001 0.000 0.293 128 R C -1.991 174.347 176.300 0.064 0.000 0.963 128 R CA -1.678 54.450 56.100 0.046 0.000 0.905 128 R CB 1.484 31.779 30.300 -0.008 0.000 1.144 128 R HN 0.459 nan 8.270 nan 0.000 0.459 129 P HA -0.048 nan 4.420 nan 0.000 0.222 129 P C -0.934 176.386 177.300 0.033 0.000 1.153 129 P CA 0.994 64.110 63.100 0.027 0.000 0.798 129 P CB 0.265 31.982 31.700 0.028 0.000 0.796 130 D N -2.901 117.525 120.400 0.043 0.000 2.759 130 D HA 0.064 4.704 4.640 -0.001 0.000 0.321 130 D C 0.004 176.335 176.300 0.052 0.000 1.267 130 D CA -0.701 53.325 54.000 0.043 0.000 0.933 130 D CB -0.337 40.483 40.800 0.034 0.000 1.431 130 D HN -0.201 nan 8.370 nan 0.000 0.504 131 D N -0.612 119.818 120.400 0.049 0.000 2.378 131 D HA -0.122 4.518 4.640 -0.001 0.000 0.227 131 D C 1.180 177.512 176.300 0.053 0.000 1.012 131 D CA 0.793 54.826 54.000 0.055 0.000 0.905 131 D CB -0.243 40.587 40.800 0.050 0.000 0.895 131 D HN 0.303 nan 8.370 nan 0.000 0.532 132 S N -0.170 115.558 115.700 0.047 0.000 2.470 132 S HA -0.026 4.443 4.470 -0.001 0.000 0.225 132 S C 0.948 175.578 174.600 0.051 0.000 1.006 132 S CA -0.523 57.703 58.200 0.043 0.000 0.934 132 S CB -0.454 62.767 63.200 0.034 0.000 0.778 132 S HN 0.183 nan 8.310 nan 0.000 0.517 133 L N 3.115 124.376 121.223 0.062 0.000 2.407 133 L HA 0.354 4.693 4.340 -0.001 0.000 0.282 133 L C 0.167 177.087 176.870 0.084 0.000 1.110 133 L CA -0.029 54.857 54.840 0.076 0.000 0.863 133 L CB 0.313 42.427 42.059 0.091 0.000 1.207 133 L HN 0.256 nan 8.230 nan 0.000 0.454 134 E N 6.828 127.073 120.200 0.076 0.000 2.366 134 E HA 0.166 4.516 4.350 -0.001 0.000 0.266 134 E C -2.186 174.471 176.600 0.096 0.000 1.015 134 E CA -1.642 54.801 56.400 0.072 0.000 0.906 134 E CB 0.659 30.386 29.700 0.045 0.000 0.979 134 E HN 0.431 nan 8.360 nan 0.000 0.443 135 P HA -0.019 nan 4.420 nan 0.000 0.272 135 P C -0.003 177.372 177.300 0.125 0.000 1.230 135 P CA -0.199 62.979 63.100 0.130 0.000 0.788 135 P CB 0.408 32.169 31.700 0.102 0.000 0.949 136 F N 1.405 121.362 119.950 0.012 0.000 2.091 136 F HA -0.222 4.305 4.527 -0.001 0.000 0.299 136 F C 1.934 177.699 175.800 -0.058 0.000 1.103 136 F CA 1.555 59.513 58.000 -0.070 0.000 1.228 136 F CB -0.694 38.171 39.000 -0.225 0.000 0.984 136 F HN 0.187 nan 8.300 nan 0.000 0.477 137 F N 1.257 121.081 119.950 -0.209 0.000 2.186 137 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 137 F C 1.977 177.638 175.800 -0.231 0.000 1.090 137 F CA 1.996 59.821 58.000 -0.291 0.000 1.307 137 F CB -0.629 38.296 39.000 -0.126 0.000 1.019 137 F HN -0.005 nan 8.300 nan 0.000 0.489 138 D N -0.944 119.462 120.400 0.009 0.000 2.117 138 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 138 D C 2.344 178.557 176.300 -0.145 0.000 0.987 138 D CA 1.686 55.676 54.000 -0.017 0.000 0.829 138 D CB -0.165 40.668 40.800 0.054 0.000 0.961 138 D HN 0.145 nan 8.370 nan 0.000 0.460 139 S N 0.100 115.675 115.700 -0.209 0.000 2.383 139 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 139 S C 1.782 176.158 174.600 -0.373 0.000 1.026 139 S CA 0.306 58.360 58.200 -0.242 0.000 0.981 139 S CB -0.221 62.856 63.200 -0.205 0.000 0.818 139 S HN 0.186 nan 8.310 nan 0.000 0.472 140 L N 1.860 122.706 121.223 -0.628 0.000 2.017 140 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 140 L C 2.152 178.723 176.870 -0.498 0.000 1.073 140 L CA 1.598 56.023 54.840 -0.692 0.000 0.745 140 L CB -0.575 40.841 42.059 -1.072 0.000 0.894 140 L HN 0.119 nan 8.230 nan 0.000 0.432 141 V N -0.414 119.206 119.914 -0.489 0.000 2.358 141 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 141 V C 2.609 178.579 176.094 -0.207 0.000 1.047 141 V CA 2.015 64.127 62.300 -0.313 0.000 1.035 141 V CB -0.628 31.069 31.823 -0.210 0.000 0.658 141 V HN 0.465 nan 8.190 nan 0.000 0.452 142 K N -0.399 119.890 120.400 -0.183 0.000 2.148 142 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 142 K C 2.134 178.642 176.600 -0.154 0.000 1.050 142 K CA 1.318 57.524 56.287 -0.135 0.000 0.942 142 K CB 0.013 32.453 32.500 -0.099 0.000 0.724 142 K HN 0.521 nan 8.250 nan 0.000 0.446 143 Q N -0.484 119.208 119.800 -0.182 0.000 2.396 143 Q HA 0.022 4.361 4.340 -0.001 0.000 0.209 143 Q C 0.274 176.161 176.000 -0.188 0.000 0.906 143 Q CA 0.703 56.408 55.803 -0.164 0.000 0.927 143 Q CB 1.119 29.771 28.738 -0.145 0.000 1.069 143 Q HN 0.326 nan 8.270 nan 0.000 0.523 144 T N -4.075 110.346 114.554 -0.221 0.000 2.773 144 T HA 0.290 4.639 4.350 -0.001 0.000 0.278 144 T C 0.016 174.552 174.700 -0.273 0.000 1.011 144 T CA -0.738 61.235 62.100 -0.212 0.000 1.014 144 T CB 0.882 69.670 68.868 -0.133 0.000 1.293 144 T HN 0.024 nan 8.240 nan 0.000 0.554 145 H N -1.095 117.945 119.070 -0.050 0.000 2.526 145 H HA 0.436 4.991 4.556 -0.001 0.000 0.274 145 H C 0.297 175.612 175.328 -0.022 0.000 0.999 145 H CA -0.173 55.859 56.048 -0.027 0.000 1.157 145 H CB 0.041 29.799 29.762 -0.007 0.000 1.407 145 H HN 0.243 nan 8.280 nan 0.000 0.568 146 V N 3.645 123.570 119.914 0.019 0.000 2.493 146 V HA 0.013 4.133 4.120 -0.001 0.000 0.292 146 V C -1.824 174.261 176.094 -0.016 0.000 1.016 146 V CA -1.369 60.925 62.300 -0.011 0.000 1.097 146 V CB 0.431 32.187 31.823 -0.111 0.000 0.947 146 V HN 0.192 nan 8.190 nan 0.000 0.479 147 P HA 0.045 nan 4.420 nan 0.000 0.269 147 P C 0.016 177.398 177.300 0.137 0.000 1.209 147 P CA -0.274 62.880 63.100 0.090 0.000 0.776 147 P CB 0.307 32.078 31.700 0.117 0.000 0.876 148 N N 2.665 121.464 118.700 0.165 0.000 3.027 148 N HA 0.151 4.891 4.740 -0.001 0.000 0.309 148 N C -0.980 174.741 175.510 0.352 0.000 1.222 148 N CA 0.456 53.692 53.050 0.309 0.000 1.187 148 N CB -1.248 37.376 38.487 0.228 0.000 1.458 148 N HN 0.330 nan 8.380 nan 0.000 0.535 149 L N 2.091 123.577 121.223 0.439 0.000 2.591 149 L HA 0.548 4.887 4.340 -0.001 0.000 0.257 149 L C -1.731 175.309 176.870 0.284 0.000 0.935 149 L CA -0.916 54.052 54.840 0.213 0.000 0.873 149 L CB 1.066 43.188 42.059 0.106 0.000 1.397 149 L HN 0.169 nan 8.230 nan 0.000 0.414 150 F N 1.509 121.403 119.950 -0.095 0.000 2.645 150 F HA 0.914 5.441 4.527 -0.001 0.000 0.310 150 F C -1.078 174.644 175.800 -0.130 0.000 1.102 150 F CA -0.536 57.377 58.000 -0.145 0.000 0.952 150 F CB 1.807 40.625 39.000 -0.303 0.000 1.326 150 F HN 0.407 nan 8.300 nan 0.000 0.456 151 S N 1.961 117.650 115.700 -0.018 0.000 2.570 151 S HA 0.866 5.335 4.470 -0.001 0.000 0.286 151 S C -1.576 172.974 174.600 -0.083 0.000 1.099 151 S CA -0.849 57.221 58.200 -0.218 0.000 0.913 151 S CB 1.978 64.906 63.200 -0.454 0.000 1.085 151 S HN 0.873 nan 8.310 nan 0.000 0.480 152 L N 1.692 122.808 121.223 -0.178 0.000 2.376 152 L HA 0.545 4.885 4.340 -0.001 0.000 0.275 152 L C -0.464 176.364 176.870 -0.071 0.000 0.987 152 L CA -0.324 54.479 54.840 -0.061 0.000 0.828 152 L CB 2.053 44.115 42.059 0.005 0.000 1.249 152 L HN 0.760 nan 8.230 nan 0.000 0.409 153 Q N 4.978 124.821 119.800 0.071 0.000 2.394 153 Q HA 0.503 4.843 4.340 -0.001 0.000 0.259 153 Q C -1.599 174.389 176.000 -0.021 0.000 1.021 153 Q CA -0.577 55.312 55.803 0.143 0.000 0.805 153 Q CB 1.214 30.133 28.738 0.302 0.000 1.226 153 Q HN 0.605 nan 8.270 nan 0.000 0.476 154 L N 3.503 124.648 121.223 -0.131 0.000 2.272 154 L HA 0.518 4.857 4.340 -0.001 0.000 0.289 154 L C -0.647 176.198 176.870 -0.041 0.000 1.032 154 L CA -0.896 53.740 54.840 -0.341 0.000 0.810 154 L CB 1.289 42.881 42.059 -0.777 0.000 1.205 154 L HN 0.627 nan 8.230 nan 0.000 0.422 155 c N 2.867 121.543 118.600 0.126 0.000 2.281 155 c HA 0.693 5.262 4.570 -0.001 0.000 0.325 155 c C 1.057 175.269 174.090 0.204 0.000 1.282 155 c CA -0.748 55.668 56.329 0.146 0.000 1.640 155 c CB 0.391 42.964 42.510 0.106 0.000 2.288 155 c HN 0.961 nan 8.230 nan 0.000 0.507 170 V N 3.536 123.393 119.914 -0.094 0.000 2.713 170 V HA 0.943 5.063 4.120 -0.001 0.000 0.307 170 V C 1.043 177.065 176.094 -0.120 0.000 1.052 170 V CA 0.604 62.837 62.300 -0.111 0.000 0.967 170 V CB 1.619 33.322 31.823 -0.201 0.000 1.019 170 V HN 1.093 nan 8.190 nan 0.000 0.459 171 G N 1.264 110.066 108.800 0.003 0.000 2.921 171 G HA2 0.880 4.840 3.960 -0.001 0.000 0.291 171 G HA3 0.880 4.840 3.960 -0.001 0.000 0.291 171 G C -0.473 174.545 174.900 0.196 0.000 1.370 171 G CA -0.160 44.967 45.100 0.045 0.000 0.847 171 G HN 1.299 nan 8.290 nan 0.000 0.532 172 G N -1.697 107.170 108.800 0.111 0.000 2.323 172 G HA2 0.548 4.508 3.960 -0.001 0.000 0.291 172 G HA3 0.548 4.508 3.960 -0.001 0.000 0.291 172 G C -1.431 173.494 174.900 0.043 0.000 1.278 172 G CA 0.151 45.301 45.100 0.084 0.000 0.860 172 G HN 1.273 nan 8.290 nan 0.000 0.504 173 S N -0.233 115.492 115.700 0.043 0.000 2.571 173 S HA 0.654 5.124 4.470 -0.001 0.000 0.284 173 S C -0.550 174.082 174.600 0.054 0.000 1.128 173 S CA -0.475 57.758 58.200 0.056 0.000 0.970 173 S CB 1.651 64.907 63.200 0.093 0.000 1.039 173 S HN 0.785 nan 8.310 nan 0.000 0.485 174 M N 4.869 124.491 119.600 0.037 0.000 2.072 174 M HA 0.488 4.968 4.480 -0.001 0.000 0.331 174 M C -1.664 174.662 176.300 0.043 0.000 1.004 174 M CA -0.687 54.632 55.300 0.032 0.000 0.952 174 M CB 0.230 32.819 32.600 -0.019 0.000 1.511 174 M HN 0.455 nan 8.290 nan 0.000 0.422 175 I N 6.805 127.406 120.570 0.051 0.000 2.297 175 I HA 0.252 4.421 4.170 -0.001 0.000 0.291 175 I C -0.426 175.658 176.117 -0.055 0.000 1.033 175 I CA -0.478 60.798 61.300 -0.039 0.000 1.253 175 I CB 0.254 38.225 38.000 -0.048 0.000 1.396 175 I HN 0.662 nan 8.210 nan 0.000 0.476 176 I N 5.191 125.723 120.570 -0.063 0.000 2.325 176 I HA 0.469 4.639 4.170 -0.001 0.000 0.291 176 I C 1.156 177.238 176.117 -0.059 0.000 1.019 176 I CA 0.288 61.627 61.300 0.064 0.000 1.302 176 I CB 1.078 39.146 38.000 0.113 0.000 1.401 176 I HN 0.841 nan 8.210 nan 0.000 0.485 177 G N 3.421 112.263 108.800 0.069 0.000 2.157 177 G HA2 0.035 3.994 3.960 -0.001 0.000 0.239 177 G HA3 0.035 3.994 3.960 -0.001 0.000 0.239 177 G C 0.265 175.121 174.900 -0.073 0.000 0.982 177 G CA -0.206 44.911 45.100 0.029 0.000 0.650 177 G HN 1.263 nan 8.290 nan 0.000 0.527 178 G N -1.247 107.410 108.800 -0.238 0.000 2.428 178 G HA2 0.620 4.580 3.960 -0.001 0.000 0.305 178 G HA3 0.620 4.580 3.960 -0.001 0.000 0.305 178 G C -1.613 173.213 174.900 -0.123 0.000 1.260 178 G CA -0.240 44.759 45.100 -0.168 0.000 0.853 178 G HN 0.818 nan 8.290 nan 0.000 0.480 179 I N 0.390 121.011 120.570 0.085 0.000 2.647 179 I HA 0.415 4.585 4.170 -0.001 0.000 0.295 179 I C -1.600 174.603 176.117 0.145 0.000 1.078 179 I CA -0.644 60.752 61.300 0.160 0.000 1.048 179 I CB 2.554 40.649 38.000 0.157 0.000 1.239 179 I HN 0.389 nan 8.210 nan 0.000 0.421 180 D N 3.505 123.999 120.400 0.156 0.000 2.381 180 D HA 0.278 4.918 4.640 -0.001 0.000 0.235 180 D C 0.792 176.985 176.300 -0.178 0.000 1.068 180 D CA -0.204 53.801 54.000 0.008 0.000 0.832 180 D CB 0.852 41.714 40.800 0.103 0.000 1.101 180 D HN 0.406 nan 8.370 nan 0.000 0.515 181 H N 1.671 120.729 119.070 -0.019 0.000 2.524 181 H HA -0.052 4.504 4.556 -0.001 0.000 0.282 181 H C 1.788 176.809 175.328 -0.512 0.000 1.016 181 H CA 1.085 56.931 56.048 -0.336 0.000 1.270 181 H CB 0.053 29.686 29.762 -0.215 0.000 1.394 181 H HN 0.422 nan 8.280 nan 0.000 0.568 182 S N 0.645 116.231 115.700 -0.191 0.000 2.481 182 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 182 S C 1.933 176.405 174.600 -0.213 0.000 0.996 182 S CA 0.318 58.412 58.200 -0.177 0.000 0.942 182 S CB -0.505 62.642 63.200 -0.087 0.000 0.768 182 S HN 0.291 nan 8.310 nan 0.000 0.520 183 L N 0.437 121.481 121.223 -0.298 0.000 2.591 183 L HA 0.285 4.624 4.340 -0.001 0.000 0.228 183 L C 0.328 177.057 176.870 -0.236 0.000 1.133 183 L CA -0.126 54.534 54.840 -0.300 0.000 0.880 183 L CB -0.384 41.406 42.059 -0.448 0.000 1.033 183 L HN 0.583 nan 8.230 nan 0.000 0.450 184 Y N -2.402 117.718 120.300 -0.299 0.000 2.562 184 Y HA 0.638 5.188 4.550 -0.001 0.000 0.345 184 Y C -0.277 175.606 175.900 -0.028 0.000 1.045 184 Y CA -1.562 56.468 58.100 -0.117 0.000 1.028 184 Y CB 0.872 39.287 38.460 -0.076 0.000 1.297 184 Y HN -0.089 nan 8.280 nan 0.000 0.463 185 T N -0.284 114.364 114.554 0.157 0.000 2.918 185 T HA 0.776 5.125 4.350 -0.001 0.000 0.286 185 T C 0.527 175.359 174.700 0.219 0.000 1.026 185 T CA -0.078 62.074 62.100 0.087 0.000 1.031 185 T CB 1.053 69.957 68.868 0.060 0.000 1.046 185 T HN 2.203 nan 8.240 nan 0.000 0.479 186 G N 1.428 110.317 108.800 0.148 0.000 2.512 186 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.254 186 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.254 186 G C -0.015 175.029 174.900 0.240 0.000 1.199 186 G CA -0.036 45.168 45.100 0.172 0.000 0.941 186 G HN 1.495 nan 8.290 nan 0.000 0.569 187 S N -1.038 114.785 115.700 0.205 0.000 2.578 187 S HA 0.735 5.205 4.470 -0.001 0.000 0.301 187 S C 0.115 174.700 174.600 -0.025 0.000 1.091 187 S CA -0.564 57.686 58.200 0.082 0.000 1.032 187 S CB 1.066 64.239 63.200 -0.045 0.000 1.064 187 S HN 0.791 nan 8.310 nan 0.000 0.508 188 L N 3.270 124.340 121.223 -0.253 0.000 2.349 188 L HA 0.431 4.771 4.340 -0.001 0.000 0.275 188 L C -1.077 175.379 176.870 -0.691 0.000 1.115 188 L CA -0.302 54.251 54.840 -0.477 0.000 0.820 188 L CB 0.690 42.386 42.059 -0.605 0.000 1.135 188 L HN 0.687 nan 8.230 nan 0.000 0.445 189 W N 2.526 123.399 121.300 -0.713 0.000 2.656 189 W HA 0.446 5.106 4.660 -0.001 0.000 0.327 189 W C -0.854 175.030 176.519 -1.058 0.000 1.041 189 W CA -0.297 56.494 57.345 -0.923 0.000 1.229 189 W CB 1.098 29.767 29.460 -1.318 0.000 1.397 189 W HN 0.194 nan 8.180 nan 0.000 0.479 190 Y N 1.644 121.744 120.300 -0.334 0.000 2.360 190 Y HA 0.534 5.084 4.550 -0.001 0.000 0.337 190 Y C 0.589 176.617 175.900 0.212 0.000 1.039 190 Y CA -0.678 57.373 58.100 -0.082 0.000 1.109 190 Y CB 2.105 40.515 38.460 -0.084 0.000 1.201 190 Y HN 0.147 nan 8.280 nan 0.000 0.458 191 T N 5.127 119.975 114.554 0.489 0.000 2.829 191 T HA 0.489 4.838 4.350 -0.001 0.000 0.280 191 T C -2.891 171.983 174.700 0.291 0.000 0.999 191 T CA -2.650 59.735 62.100 0.475 0.000 0.983 191 T CB 0.990 70.150 68.868 0.486 0.000 0.968 191 T HN 0.237 nan 8.240 nan 0.000 0.446 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.436 176.970 177.300 0.176 0.000 1.216 192 P CA -0.257 62.947 63.100 0.172 0.000 0.771 192 P CB 0.236 32.021 31.700 0.141 0.000 0.864 193 I N 3.602 124.277 120.570 0.175 0.000 2.505 193 I HA 0.085 4.255 4.170 -0.001 0.000 0.287 193 I C 2.036 178.251 176.117 0.164 0.000 1.104 193 I CA 0.090 61.514 61.300 0.206 0.000 1.387 193 I CB 0.345 38.496 38.000 0.251 0.000 1.404 193 I HN 0.441 nan 8.210 nan 0.000 0.528 194 R N 5.715 126.326 120.500 0.185 0.000 2.075 194 R HA 0.055 4.394 4.340 -0.001 0.000 0.232 194 R C 0.733 177.112 176.300 0.133 0.000 1.126 194 R CA 1.261 57.455 56.100 0.157 0.000 0.963 194 R CB 0.313 30.724 30.300 0.185 0.000 0.858 194 R HN 0.583 nan 8.270 nan 0.000 0.435 195 R N -0.038 120.581 120.500 0.199 0.000 2.626 195 R HA 0.127 4.467 4.340 -0.001 0.000 0.274 195 R C -1.460 174.956 176.300 0.193 0.000 1.031 195 R CA -0.485 55.692 56.100 0.128 0.000 0.898 195 R CB 1.814 32.127 30.300 0.022 0.000 1.222 195 R HN 0.090 nan 8.270 nan 0.000 0.455 196 E N 4.406 124.547 120.200 -0.100 0.000 1.892 196 E HA 0.055 4.405 4.350 -0.001 0.000 0.271 196 E C -0.106 176.419 176.600 -0.125 0.000 1.146 196 E CA -0.007 56.053 56.400 -0.567 0.000 1.096 196 E CB 0.275 29.343 29.700 -1.053 0.000 1.155 196 E HN 0.456 nan 8.360 nan 0.000 0.458 197 W N 1.338 122.583 121.300 -0.093 0.000 4.714 197 W HA 0.181 4.840 4.660 -0.001 0.000 0.177 197 W C -0.242 176.281 176.519 0.006 0.000 2.961 197 W CA -0.265 57.090 57.345 0.015 0.000 1.926 197 W CB -0.516 28.959 29.460 0.023 0.000 1.627 197 W HN 0.017 nan 8.180 nan 0.000 0.726 198 Y N 0.752 120.749 120.300 -0.505 0.000 2.295 198 Y HA 0.262 4.812 4.550 -0.001 0.000 0.331 198 Y C -0.028 175.772 175.900 -0.167 0.000 1.311 198 Y CA -0.339 57.504 58.100 -0.429 0.000 1.430 198 Y CB 0.184 38.228 38.460 -0.694 0.000 1.339 198 Y HN -0.162 nan 8.280 nan 0.000 0.552 199 Y N 1.047 121.513 120.300 0.277 0.000 2.532 199 Y HA 0.060 4.609 4.550 -0.001 0.000 0.337 199 Y C 0.447 176.477 175.900 0.217 0.000 1.274 199 Y CA -0.147 58.140 58.100 0.312 0.000 1.817 199 Y CB -0.378 38.302 38.460 0.367 0.000 1.769 199 Y HN 0.412 nan 8.280 nan 0.000 0.447 200 E N 2.971 123.355 120.200 0.307 0.000 2.229 200 E HA 0.402 4.751 4.350 -0.001 0.000 0.283 200 E C -0.649 176.095 176.600 0.240 0.000 1.030 200 E CA -0.508 56.040 56.400 0.245 0.000 0.836 200 E CB 0.819 30.733 29.700 0.356 0.000 1.068 200 E HN 0.444 nan 8.360 nan 0.000 0.401 201 V N 1.686 121.712 119.914 0.186 0.000 3.181 201 V HA 0.663 4.782 4.120 -0.001 0.000 0.314 201 V C -0.342 175.827 176.094 0.125 0.000 1.173 201 V CA -0.949 61.447 62.300 0.159 0.000 1.052 201 V CB 1.605 33.518 31.823 0.150 0.000 1.123 201 V HN 0.592 nan 8.190 nan 0.000 0.454 202 I N 1.216 121.843 120.570 0.095 0.000 2.447 202 I HA 0.486 4.656 4.170 -0.001 0.000 0.287 202 I C -0.797 175.334 176.117 0.024 0.000 1.023 202 I CA -0.375 60.973 61.300 0.080 0.000 1.083 202 I CB 1.879 39.936 38.000 0.095 0.000 1.245 202 I HN 0.508 nan 8.210 nan 0.000 0.434 203 I N 6.675 127.264 120.570 0.032 0.000 2.342 203 I HA 0.135 4.305 4.170 -0.001 0.000 0.291 203 I C 1.094 177.251 176.117 0.067 0.000 1.010 203 I CA -0.231 61.057 61.300 -0.020 0.000 1.308 203 I CB 1.523 39.487 38.000 -0.059 0.000 1.400 203 I HN 0.491 nan 8.210 nan 0.000 0.488 204 V N 2.442 122.364 119.914 0.014 0.000 3.645 204 V HA 0.444 4.564 4.120 -0.001 0.000 0.275 204 V C 0.645 176.762 176.094 0.038 0.000 1.356 204 V CA 0.054 62.389 62.300 0.058 0.000 1.051 204 V CB -0.080 31.753 31.823 0.017 0.000 0.828 204 V HN 0.811 nan 8.190 nan 0.000 0.441 205 R N -0.614 119.837 120.500 -0.081 0.000 2.634 205 R HA 0.707 5.046 4.340 -0.001 0.000 0.263 205 R C -2.250 173.847 176.300 -0.339 0.000 1.060 205 R CA -0.372 55.597 56.100 -0.218 0.000 0.898 205 R CB 2.853 32.835 30.300 -0.530 0.000 1.253 205 R HN 0.099 nan 8.270 nan 0.000 0.461 206 V N 2.464 122.096 119.914 -0.469 0.000 2.577 206 V HA 0.430 4.549 4.120 -0.001 0.000 0.303 206 V C -0.696 175.293 176.094 -0.176 0.000 1.042 206 V CA -0.762 61.300 62.300 -0.396 0.000 0.872 206 V CB 1.930 33.342 31.823 -0.685 0.000 0.998 206 V HN 0.720 nan 8.190 nan 0.000 0.423 207 E N 4.472 124.625 120.200 -0.079 0.000 2.199 207 E HA 0.563 4.913 4.350 -0.001 0.000 0.269 207 E C -1.303 175.270 176.600 -0.045 0.000 0.899 207 E CA -0.832 55.544 56.400 -0.040 0.000 0.772 207 E CB 2.538 32.255 29.700 0.027 0.000 1.155 207 E HN 0.401 nan 8.360 nan 0.000 0.408 208 I N 3.201 123.750 120.570 -0.034 0.000 2.359 208 I HA 0.147 4.317 4.170 -0.001 0.000 0.284 208 I C 0.116 176.237 176.117 0.007 0.000 1.018 208 I CA -0.517 60.771 61.300 -0.020 0.000 1.173 208 I CB 0.143 38.122 38.000 -0.034 0.000 1.326 208 I HN 0.690 nan 8.210 nan 0.000 0.462 209 N N 5.012 123.731 118.700 0.032 0.000 2.738 209 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 209 N C 1.005 176.533 175.510 0.029 0.000 1.047 209 N CA 1.183 54.261 53.050 0.047 0.000 0.707 209 N CB -0.635 37.887 38.487 0.058 0.000 0.937 209 N HN 1.104 nan 8.380 nan 0.000 0.545 210 G N -1.478 107.334 108.800 0.020 0.000 2.148 210 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 210 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 210 G C -0.415 174.485 174.900 0.000 0.000 0.981 210 G CA 0.536 45.645 45.100 0.015 0.000 0.670 210 G HN 0.506 nan 8.290 nan 0.000 0.528 211 Q N 0.550 120.345 119.800 -0.008 0.000 2.333 211 Q HA 0.306 4.646 4.340 -0.001 0.000 0.268 211 Q C -0.738 175.242 176.000 -0.034 0.000 1.007 211 Q CA -0.662 55.128 55.803 -0.021 0.000 0.810 211 Q CB 1.777 30.505 28.738 -0.016 0.000 1.264 211 Q HN 0.387 nan 8.270 nan 0.000 0.452 212 D N 2.267 122.638 120.400 -0.049 0.000 2.414 212 D HA 0.035 4.675 4.640 -0.001 0.000 0.242 212 D C 0.855 177.139 176.300 -0.027 0.000 1.129 212 D CA 0.096 54.061 54.000 -0.058 0.000 0.885 212 D CB 1.113 41.865 40.800 -0.080 0.000 1.198 212 D HN 0.525 nan 8.370 nan 0.000 0.437 213 L N 2.622 123.847 121.223 0.003 0.000 2.492 213 L HA -0.017 4.323 4.340 -0.001 0.000 0.223 213 L C 1.331 178.224 176.870 0.039 0.000 1.132 213 L CA 0.264 55.126 54.840 0.037 0.000 0.850 213 L CB -0.153 41.968 42.059 0.102 0.000 0.966 213 L HN 0.558 nan 8.230 nan 0.000 0.454 214 K N -0.961 119.459 120.400 0.034 0.000 3.274 214 K HA -0.216 4.103 4.320 -0.001 0.000 0.300 214 K C 0.211 176.802 176.600 -0.017 0.000 1.230 214 K CA 0.817 57.104 56.287 0.000 0.000 0.884 214 K CB -1.321 31.167 32.500 -0.020 0.000 1.242 214 K HN 0.277 nan 8.250 nan 0.000 0.467 215 M N 0.722 120.320 119.600 -0.003 0.000 2.202 215 M HA 0.056 4.535 4.480 -0.001 0.000 0.316 215 M C 0.583 176.741 176.300 -0.237 0.000 1.138 215 M CA -0.120 55.096 55.300 -0.140 0.000 1.151 215 M CB 0.369 32.831 32.600 -0.229 0.000 1.422 215 M HN 0.005 nan 8.290 nan 0.000 0.471 216 D N 0.971 121.214 120.400 -0.262 0.000 2.458 216 D HA 0.003 4.643 4.640 -0.001 0.000 0.243 216 D C 0.939 176.994 176.300 -0.409 0.000 1.146 216 D CA -0.132 53.724 54.000 -0.240 0.000 0.877 216 D CB 1.008 41.704 40.800 -0.173 0.000 1.176 216 D HN 0.833 nan 8.370 nan 0.000 0.461 217 c N 3.617 122.068 118.600 -0.248 0.000 2.437 217 c HA 0.068 4.637 4.570 -0.001 0.000 0.283 217 c C 2.128 176.158 174.090 -0.099 0.000 1.424 217 c CA -0.150 56.077 56.329 -0.171 0.000 1.782 217 c CB -0.626 41.922 42.510 0.064 0.000 1.833 217 c HN 0.643 nan 8.230 nan 0.000 0.532 218 K N 0.783 121.131 120.400 -0.086 0.000 2.283 218 K HA -0.082 4.237 4.320 -0.001 0.000 0.202 218 K C 2.063 178.670 176.600 0.012 0.000 1.048 218 K CA 1.153 57.454 56.287 0.023 0.000 0.948 218 K CB -0.072 32.459 32.500 0.052 0.000 0.742 218 K HN 0.536 nan 8.250 nan 0.000 0.458 219 E N -0.188 119.911 120.200 -0.168 0.000 2.107 219 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 219 E C 1.730 178.312 176.600 -0.030 0.000 0.982 219 E CA 1.126 57.427 56.400 -0.164 0.000 0.809 219 E CB -0.257 29.266 29.700 -0.296 0.000 0.756 219 E HN 0.528 nan 8.360 nan 0.000 0.459 220 Y N 1.085 121.412 120.300 0.046 0.000 2.483 220 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 220 Y C 1.277 177.207 175.900 0.050 0.000 1.143 220 Y CA 0.405 58.526 58.100 0.035 0.000 1.289 220 Y CB 0.123 38.587 38.460 0.007 0.000 0.983 220 Y HN 0.029 nan 8.280 nan 0.000 0.556 221 N N -1.114 117.709 118.700 0.203 0.000 2.351 221 N HA -0.036 4.704 4.740 -0.001 0.000 0.254 221 N C -0.835 174.766 175.510 0.152 0.000 1.241 221 N CA -0.224 52.924 53.050 0.163 0.000 0.883 221 N CB 0.050 38.640 38.487 0.173 0.000 1.202 221 N HN 0.157 nan 8.380 nan 0.000 0.512 222 Y N 2.899 123.173 120.300 -0.045 0.000 2.713 222 Y HA -0.035 4.515 4.550 -0.000 0.000 0.341 222 Y C 1.155 176.882 175.900 -0.289 0.000 1.167 222 Y CA 0.532 58.494 58.100 -0.230 0.000 1.503 222 Y CB -0.219 38.119 38.460 -0.204 0.000 1.199 222 Y HN 0.331 nan 8.280 nan 0.000 0.525 223 D N 1.957 121.958 120.400 -0.664 0.000 4.086 223 D HA -0.264 4.375 4.640 -0.001 0.000 0.197 223 D C -0.777 175.522 176.300 -0.002 0.000 1.042 223 D CA 2.468 56.232 54.000 -0.393 0.000 2.327 223 D CB -1.032 39.491 40.800 -0.462 0.000 1.166 223 D HN 0.763 nan 8.370 nan 0.000 0.431 224 K N -1.301 119.080 120.400 -0.032 0.000 2.615 224 K HA 0.746 5.066 4.320 -0.001 0.000 0.291 224 K C -1.682 174.917 176.600 -0.002 0.000 1.017 224 K CA -0.869 55.446 56.287 0.047 0.000 0.882 224 K CB 1.880 34.395 32.500 0.026 0.000 1.522 224 K HN 0.064 nan 8.250 nan 0.000 0.412 225 S N 0.855 116.574 115.700 0.031 0.000 2.594 225 S HA 0.643 5.113 4.470 -0.001 0.000 0.296 225 S C -0.725 173.885 174.600 0.017 0.000 1.124 225 S CA -0.848 57.362 58.200 0.016 0.000 1.011 225 S CB 0.607 63.839 63.200 0.053 0.000 1.016 225 S HN 0.591 nan 8.310 nan 0.000 0.485 226 I N -0.612 119.953 120.570 -0.009 0.000 2.865 226 I HA 0.793 4.963 4.170 -0.001 0.000 0.302 226 I C -1.207 174.974 176.117 0.106 0.000 1.140 226 I CA -1.286 60.037 61.300 0.038 0.000 1.021 226 I CB 1.871 39.822 38.000 -0.081 0.000 1.233 226 I HN 0.259 nan 8.210 nan 0.000 0.427 227 V N 2.946 122.983 119.914 0.205 0.000 2.383 227 V HA 0.439 4.559 4.120 -0.001 0.000 0.275 227 V C -0.843 175.408 176.094 0.262 0.000 1.036 227 V CA 0.085 62.522 62.300 0.227 0.000 0.889 227 V CB 0.885 32.834 31.823 0.209 0.000 0.985 227 V HN 0.762 nan 8.190 nan 0.000 0.459 228 D N 2.845 123.352 120.400 0.179 0.000 2.476 228 D HA 0.239 4.878 4.640 -0.001 0.000 0.251 228 D C 0.907 177.260 176.300 0.088 0.000 1.291 228 D CA -0.125 53.957 54.000 0.137 0.000 0.939 228 D CB 2.128 42.987 40.800 0.098 0.000 1.221 228 D HN 0.474 nan 8.370 nan 0.000 0.567 229 S N 1.350 117.083 115.700 0.055 0.000 2.522 229 S HA 0.060 4.530 4.470 -0.001 0.000 0.227 229 S C 1.789 176.395 174.600 0.010 0.000 0.986 229 S CA 0.624 58.831 58.200 0.011 0.000 0.929 229 S CB 0.227 63.394 63.200 -0.056 0.000 0.769 229 S HN 0.403 nan 8.310 nan 0.000 0.529 230 G N 0.761 109.560 108.800 -0.002 0.000 2.683 230 G HA2 0.191 4.150 3.960 -0.001 0.000 0.213 230 G HA3 0.191 4.150 3.960 -0.001 0.000 0.213 230 G C 0.341 175.232 174.900 -0.014 0.000 1.142 230 G CA 0.180 45.261 45.100 -0.033 0.000 0.793 230 G HN 0.499 nan 8.290 nan 0.000 0.534 231 T N 0.648 115.211 114.554 0.014 0.000 2.837 231 T HA 0.382 4.732 4.350 -0.001 0.000 0.285 231 T C 1.313 176.034 174.700 0.036 0.000 0.984 231 T CA -0.265 61.844 62.100 0.016 0.000 1.049 231 T CB 1.891 70.766 68.868 0.012 0.000 0.947 231 T HN -0.033 nan 8.240 nan 0.000 0.472 232 T N 3.006 117.580 114.554 0.034 0.000 2.809 232 T HA 0.004 4.354 4.350 -0.001 0.000 0.260 232 T C 1.038 175.762 174.700 0.040 0.000 1.039 232 T CA 0.728 62.859 62.100 0.051 0.000 1.141 232 T CB -0.101 68.794 68.868 0.044 0.000 0.869 232 T HN 0.411 nan 8.240 nan 0.000 0.437 233 N N 1.278 119.986 118.700 0.014 0.000 2.445 233 N HA 0.352 5.091 4.740 -0.001 0.000 0.264 233 N C -0.772 174.733 175.510 -0.007 0.000 1.227 233 N CA -0.630 52.414 53.050 -0.009 0.000 0.963 233 N CB 0.351 38.816 38.487 -0.038 0.000 1.188 233 N HN 0.084 nan 8.380 nan 0.000 0.491 234 L N 1.390 122.599 121.223 -0.024 0.000 2.312 234 L HA 0.268 4.608 4.340 -0.001 0.000 0.287 234 L C -0.156 176.696 176.870 -0.031 0.000 1.091 234 L CA 0.032 54.860 54.840 -0.020 0.000 0.846 234 L CB -0.329 41.714 42.059 -0.026 0.000 1.219 234 L HN 0.326 nan 8.230 nan 0.000 0.439 235 R N 5.458 125.942 120.500 -0.026 0.000 2.308 235 R HA 0.587 4.927 4.340 -0.001 0.000 0.305 235 R C -1.040 175.256 176.300 -0.006 0.000 1.053 235 R CA -0.471 55.606 56.100 -0.039 0.000 0.957 235 R CB 0.895 31.161 30.300 -0.057 0.000 1.022 235 R HN 0.635 nan 8.270 nan 0.000 0.461 236 L N 4.769 126.009 121.223 0.028 0.000 2.362 236 L HA 0.488 4.827 4.340 -0.001 0.000 0.271 236 L C -2.245 174.681 176.870 0.093 0.000 1.002 236 L CA -2.704 52.194 54.840 0.097 0.000 0.818 236 L CB 2.262 44.443 42.059 0.202 0.000 1.298 236 L HN 0.311 nan 8.230 nan 0.000 0.420 237 P HA -0.017 nan 4.420 nan 0.000 0.266 237 P C 0.187 177.584 177.300 0.162 0.000 1.193 237 P CA -0.013 63.159 63.100 0.120 0.000 0.770 237 P CB 0.699 32.499 31.700 0.167 0.000 0.836 238 K N 3.090 123.571 120.400 0.136 0.000 2.044 238 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 238 K C 1.572 178.284 176.600 0.186 0.000 1.049 238 K CA 1.690 58.069 56.287 0.154 0.000 0.927 238 K CB -0.071 32.494 32.500 0.107 0.000 0.713 238 K HN 0.261 nan 8.250 nan 0.000 0.443 239 K N 0.134 120.610 120.400 0.126 0.000 2.097 239 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 239 K C 2.098 178.751 176.600 0.088 0.000 1.050 239 K CA 1.196 57.526 56.287 0.072 0.000 0.938 239 K CB -0.118 32.381 32.500 -0.003 0.000 0.718 239 K HN 0.088 nan 8.250 nan 0.000 0.442 240 V N 0.984 120.979 119.914 0.135 0.000 2.379 240 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 240 V C 2.084 178.277 176.094 0.165 0.000 1.044 240 V CA 1.318 63.721 62.300 0.172 0.000 1.036 240 V CB -0.593 31.384 31.823 0.256 0.000 0.664 240 V HN 0.128 nan 8.190 nan 0.000 0.453 241 F N 1.400 121.385 119.950 0.058 0.000 2.095 241 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 241 F C 2.465 178.290 175.800 0.041 0.000 1.104 241 F CA 2.347 60.378 58.000 0.053 0.000 1.232 241 F CB -0.228 38.808 39.000 0.059 0.000 0.987 241 F HN 0.196 nan 8.300 nan 0.000 0.475 242 E N 0.008 120.241 120.200 0.054 0.000 2.085 242 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 242 E C 2.242 178.758 176.600 -0.141 0.000 0.994 242 E CA 1.097 57.458 56.400 -0.065 0.000 0.801 242 E CB -0.325 29.406 29.700 0.052 0.000 0.743 242 E HN 0.500 nan 8.360 nan 0.000 0.453 243 A N 0.822 123.598 122.820 -0.073 0.000 1.929 243 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 243 A C 2.292 179.808 177.584 -0.113 0.000 1.176 243 A CA 1.439 53.433 52.037 -0.072 0.000 0.628 243 A CB -0.477 18.517 19.000 -0.010 0.000 0.816 243 A HN 0.379 nan 8.150 nan 0.000 0.444 244 A N -0.496 122.247 122.820 -0.127 0.000 1.873 244 A HA 0.033 4.352 4.320 -0.001 0.000 0.215 244 A C 2.208 179.651 177.584 -0.234 0.000 1.186 244 A CA 1.666 53.616 52.037 -0.145 0.000 0.616 244 A CB -0.964 17.973 19.000 -0.104 0.000 0.823 244 A HN 0.342 nan 8.150 nan 0.000 0.442 245 V N 0.455 120.133 119.914 -0.394 0.000 2.332 245 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 245 V C 2.556 178.343 176.094 -0.512 0.000 1.055 245 V CA 2.421 64.410 62.300 -0.519 0.000 1.038 245 V CB -0.661 30.715 31.823 -0.746 0.000 0.651 245 V HN 0.680 nan 8.190 nan 0.000 0.450 246 K N -0.293 119.882 120.400 -0.375 0.000 2.074 246 K HA -0.235 4.084 4.320 -0.001 0.000 0.209 246 K C 2.433 178.890 176.600 -0.238 0.000 1.048 246 K CA 1.939 58.053 56.287 -0.288 0.000 0.926 246 K CB -0.281 32.105 32.500 -0.190 0.000 0.713 246 K HN 0.415 nan 8.250 nan 0.000 0.444 247 S N 0.099 115.683 115.700 -0.193 0.000 2.406 247 S HA 0.005 4.475 4.470 -0.001 0.000 0.228 247 S C 1.794 176.316 174.600 -0.129 0.000 1.020 247 S CA 0.638 58.759 58.200 -0.132 0.000 0.965 247 S CB -0.105 63.040 63.200 -0.092 0.000 0.798 247 S HN 0.309 nan 8.310 nan 0.000 0.488 248 I N 0.939 121.400 120.570 -0.182 0.000 2.286 248 I HA -0.099 4.071 4.170 -0.001 0.000 0.245 248 I C 2.492 178.476 176.117 -0.223 0.000 1.104 248 I CA 0.928 62.155 61.300 -0.121 0.000 1.397 248 I CB -0.218 37.746 38.000 -0.059 0.000 1.072 248 I HN 0.181 nan 8.210 nan 0.000 0.417 249 K N 1.031 121.135 120.400 -0.494 0.000 2.032 249 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 249 K C 2.240 178.738 176.600 -0.170 0.000 1.048 249 K CA 1.757 57.767 56.287 -0.461 0.000 0.927 249 K CB -0.286 31.879 32.500 -0.559 0.000 0.712 249 K HN 0.323 nan 8.250 nan 0.000 0.441 250 A N 0.991 123.721 122.820 -0.150 0.000 1.968 250 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 250 A C 2.235 179.788 177.584 -0.051 0.000 1.169 250 A CA 1.565 53.551 52.037 -0.084 0.000 0.638 250 A CB -0.426 18.525 19.000 -0.082 0.000 0.812 250 A HN 0.339 nan 8.150 nan 0.000 0.446 251 A N 0.057 122.851 122.820 -0.043 0.000 2.014 251 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 251 A C 1.631 179.202 177.584 -0.021 0.000 1.163 251 A CA 1.413 53.442 52.037 -0.012 0.000 0.652 251 A CB -0.451 18.563 19.000 0.023 0.000 0.808 251 A HN 0.955 nan 8.150 nan 0.000 0.449 252 S N -0.965 114.717 115.700 -0.029 0.000 2.257 252 S HA 0.422 4.892 4.470 -0.001 0.000 0.191 252 S C 0.256 174.871 174.600 0.025 0.000 1.386 252 S CA 0.002 58.162 58.200 -0.067 0.000 1.233 252 S CB 0.611 63.674 63.200 -0.228 0.000 1.138 252 S HN 0.134 nan 8.310 nan 0.000 0.483 253 S N 1.213 116.907 115.700 -0.009 0.000 2.548 253 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 253 S C 1.646 176.222 174.600 -0.040 0.000 0.976 253 S CA 0.329 58.526 58.200 -0.006 0.000 0.908 253 S CB -0.068 63.121 63.200 -0.018 0.000 0.781 253 S HN 0.763 nan 8.310 nan 0.000 0.519 254 T N 1.743 116.260 114.554 -0.062 0.000 2.821 254 T HA 0.047 4.397 4.350 -0.001 0.000 0.267 254 T C 0.727 175.346 174.700 -0.135 0.000 1.046 254 T CA 0.919 62.968 62.100 -0.086 0.000 1.139 254 T CB 0.073 68.891 68.868 -0.083 0.000 0.871 254 T HN 0.272 nan 8.240 nan 0.000 0.454 255 E N 1.121 121.210 120.200 -0.185 0.000 2.212 255 E HA 0.563 4.912 4.350 -0.001 0.000 0.270 255 E C -0.195 176.061 176.600 -0.573 0.000 0.956 255 E CA -0.408 55.756 56.400 -0.394 0.000 0.825 255 E CB 1.385 30.796 29.700 -0.483 0.000 1.167 255 E HN 0.252 nan 8.360 nan 0.000 0.400 256 K N 2.282 122.279 120.400 -0.671 0.000 2.183 256 K HA 0.582 4.901 4.320 -0.001 0.000 0.274 256 K C -0.814 175.304 176.600 -0.804 0.000 1.009 256 K CA -0.321 55.660 56.287 -0.510 0.000 0.888 256 K CB 0.392 nan 32.500 nan 0.000 1.078 256 K HN 0.373 nan 8.250 nan 0.000 0.459 257 F N 2.290 122.253 119.950 0.023 0.000 2.578 257 F HA 0.490 5.017 4.527 -0.001 0.000 0.311 257 F C -1.723 174.107 175.800 0.051 0.000 1.094 257 F CA -2.133 55.838 58.000 -0.047 0.000 0.923 257 F CB 2.271 41.209 39.000 -0.104 0.000 1.230 257 F HN 0.467 nan 8.300 nan 0.000 0.450 258 P HA 0.086 nan 4.420 nan 0.000 0.269 258 P C -0.038 177.414 177.300 0.253 0.000 1.215 258 P CA -0.090 63.110 63.100 0.166 0.000 0.780 258 P CB 1.176 32.940 31.700 0.108 0.000 0.898 259 D N 1.389 121.934 120.400 0.242 0.000 2.178 259 D HA -0.083 4.556 4.640 -0.001 0.000 0.202 259 D C 1.931 178.394 176.300 0.272 0.000 0.974 259 D CA 1.505 55.683 54.000 0.296 0.000 0.841 259 D CB -0.306 40.614 40.800 0.202 0.000 0.953 259 D HN 0.632 nan 8.370 nan 0.000 0.478 260 G N 0.109 109.027 108.800 0.197 0.000 2.598 260 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.215 260 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.215 260 G C 1.298 176.293 174.900 0.159 0.000 1.131 260 G CA -0.144 45.055 45.100 0.166 0.000 0.785 260 G HN 0.202 nan 8.290 nan 0.000 0.539 261 F N 0.547 120.467 119.950 -0.049 0.000 2.146 261 F HA 0.016 4.542 4.527 -0.001 0.000 0.298 261 F C 2.057 177.723 175.800 -0.224 0.000 1.096 261 F CA 0.935 58.809 58.000 -0.211 0.000 1.275 261 F CB -0.275 38.458 39.000 -0.445 0.000 1.008 261 F HN 0.227 nan 8.300 nan 0.000 0.480 262 W N 0.363 121.497 121.300 -0.276 0.000 2.519 262 W HA 0.022 4.682 4.660 -0.000 0.000 0.266 262 W C 1.837 178.388 176.519 0.054 0.000 1.253 262 W CA 0.409 57.477 57.345 -0.461 0.000 1.274 262 W CB -0.475 28.773 29.460 -0.353 0.000 1.114 262 W HN 0.007 nan 8.180 nan 0.000 0.596 263 L N 0.028 121.412 121.223 0.269 0.000 2.567 263 L HA 0.296 4.635 4.340 -0.001 0.000 0.225 263 L C 1.809 178.774 176.870 0.158 0.000 1.119 263 L CA 0.711 55.708 54.840 0.262 0.000 0.871 263 L CB -0.604 41.577 42.059 0.203 0.000 1.036 263 L HN 0.198 nan 8.230 nan 0.000 0.459 264 G N 0.427 109.290 108.800 0.105 0.000 2.137 264 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.237 264 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.237 264 G C 0.521 175.469 174.900 0.081 0.000 1.002 264 G CA 0.384 45.529 45.100 0.076 0.000 0.702 264 G HN 0.398 nan 8.290 nan 0.000 0.515 265 E N -0.419 119.837 120.200 0.093 0.000 2.474 265 E HA 0.469 4.819 4.350 -0.001 0.000 0.194 265 E C 1.313 177.973 176.600 0.100 0.000 1.041 265 E CA 1.421 57.875 56.400 0.090 0.000 0.874 265 E CB 0.396 30.150 29.700 0.090 0.000 0.914 265 E HN 1.119 nan 8.360 nan 0.000 0.498 266 Q N 0.019 119.897 119.800 0.130 0.000 2.482 266 Q HA 0.611 4.951 4.340 -0.001 0.000 0.286 266 Q C -1.264 174.873 176.000 0.227 0.000 1.007 266 Q CA -0.734 55.157 55.803 0.147 0.000 0.801 266 Q CB 0.897 29.716 28.738 0.135 0.000 1.455 266 Q HN 0.115 nan 8.270 nan 0.000 0.398 267 L N 0.215 121.543 121.223 0.175 0.000 2.375 267 L HA 0.900 5.240 4.340 -0.001 0.000 0.268 267 L C -0.279 176.638 176.870 0.077 0.000 1.058 267 L CA -1.377 53.580 54.840 0.195 0.000 0.803 267 L CB 1.988 44.116 42.059 0.115 0.000 1.212 267 L HN 0.532 nan 8.230 nan 0.000 0.451 268 V N 0.376 120.275 119.914 -0.025 0.000 2.495 268 V HA 0.396 4.515 4.120 -0.001 0.000 0.298 268 V C -0.559 175.525 176.094 -0.017 0.000 1.031 268 V CA -0.475 61.721 62.300 -0.174 0.000 0.871 268 V CB 1.762 33.223 31.823 -0.603 0.000 0.988 268 V HN 0.841 nan 8.190 nan 0.000 0.432 269 c N 2.938 121.535 118.600 -0.006 0.000 2.456 269 c HA 0.789 5.359 4.570 -0.001 0.000 0.325 269 c C -0.243 173.859 174.090 0.021 0.000 1.217 269 c CA -0.738 55.606 56.329 0.024 0.000 1.687 269 c CB 1.363 43.873 42.510 -0.000 0.000 2.270 269 c HN 0.825 nan 8.230 nan 0.000 0.499 270 W N -1.016 120.311 121.300 0.046 0.000 2.975 270 W HA 0.710 5.369 4.660 -0.001 0.000 0.342 270 W C 0.022 176.552 176.519 0.018 0.000 1.168 270 W CA -0.650 56.706 57.345 0.018 0.000 1.141 270 W CB 0.920 30.384 29.460 0.007 0.000 1.445 270 W HN 1.153 nan 8.180 nan 0.000 0.560 271 Q N 0.804 120.606 119.800 0.002 0.000 2.421 271 Q HA 0.567 4.907 4.340 -0.001 0.000 0.255 271 Q C 0.546 176.559 176.000 0.022 0.000 1.013 271 Q CA 0.044 55.851 55.803 0.006 0.000 0.895 271 Q CB 0.039 28.775 28.738 -0.002 0.000 1.271 271 Q HN 1.692 nan 8.270 nan 0.000 0.460 272 A N 0.661 123.496 122.820 0.025 0.000 2.526 272 A HA 0.487 4.807 4.320 -0.001 0.000 0.267 272 A C 1.655 179.270 177.584 0.052 0.000 1.095 272 A CA 0.969 53.031 52.037 0.042 0.000 0.775 272 A CB -1.101 17.918 19.000 0.031 0.000 1.036 272 A HN 2.630 nan 8.150 nan 0.000 0.510 273 G N 1.996 110.843 108.800 0.079 0.000 2.176 273 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.253 273 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.253 273 G C 0.764 175.697 174.900 0.055 0.000 0.979 273 G CA 1.166 46.320 45.100 0.089 0.000 0.641 273 G HN 2.047 nan 8.290 nan 0.000 0.530 274 T N -1.532 113.032 114.554 0.016 0.000 3.134 274 T HA 0.424 4.774 4.350 -0.001 0.000 0.260 274 T C 0.773 175.415 174.700 -0.096 0.000 1.027 274 T CA 0.827 62.913 62.100 -0.024 0.000 0.913 274 T CB 0.347 69.203 68.868 -0.020 0.000 1.046 274 T HN 0.354 nan 8.240 nan 0.000 0.553 275 T N 5.868 120.319 114.554 -0.172 0.000 2.817 275 T HA 0.295 4.645 4.350 -0.001 0.000 0.295 275 T C -2.502 171.846 174.700 -0.587 0.000 0.958 275 T CA -0.795 61.035 62.100 -0.451 0.000 1.157 275 T CB 0.708 69.109 68.868 -0.779 0.000 0.898 275 T HN 0.252 nan 8.240 nan 0.000 0.536 276 P HA 0.217 nan 4.420 nan 0.000 0.280 276 P C -0.304 176.928 177.300 -0.113 0.000 1.386 276 P CA -0.498 62.483 63.100 -0.198 0.000 0.899 276 P CB 0.374 32.023 31.700 -0.085 0.000 1.098 277 W N 2.412 123.765 121.300 0.088 0.000 2.481 277 W HA -0.112 4.547 4.660 -0.001 0.000 0.293 277 W C 2.223 178.813 176.519 0.119 0.000 1.201 277 W CA 0.559 57.971 57.345 0.111 0.000 1.328 277 W CB -0.769 28.710 29.460 0.032 0.000 1.112 277 W HN 0.271 nan 8.180 nan 0.000 0.546 278 N N 1.635 120.458 118.700 0.204 0.000 2.272 278 N HA -0.205 4.535 4.740 -0.001 0.000 0.185 278 N C 1.407 176.956 175.510 0.064 0.000 1.014 278 N CA 1.588 54.675 53.050 0.062 0.000 0.870 278 N CB -1.111 37.302 38.487 -0.124 0.000 0.975 278 N HN 0.296 nan 8.380 nan 0.000 0.433 279 I N -0.960 119.628 120.570 0.030 0.000 2.546 279 I HA -0.026 4.143 4.170 -0.001 0.000 0.255 279 I C -0.136 175.928 176.117 -0.087 0.000 1.163 279 I CA 0.343 61.596 61.300 -0.079 0.000 1.457 279 I CB -0.002 37.883 38.000 -0.192 0.000 1.092 279 I HN -0.157 nan 8.210 nan 0.000 0.434 280 F N 3.050 123.102 119.950 0.170 0.000 2.396 280 F HA 0.339 4.866 4.527 -0.001 0.000 0.343 280 F C -1.812 174.135 175.800 0.245 0.000 1.104 280 F CA -2.585 55.564 58.000 0.247 0.000 1.161 280 F CB 0.047 39.219 39.000 0.286 0.000 1.146 280 F HN -0.046 nan 8.300 nan 0.000 0.522 281 P HA 0.208 nan 4.420 nan 0.000 0.276 281 P C -0.800 176.705 177.300 0.342 0.000 1.244 281 P CA -0.331 62.945 63.100 0.293 0.000 0.801 281 P CB 1.341 33.157 31.700 0.192 0.000 1.006 282 V N -0.185 119.865 119.914 0.227 0.000 2.834 282 V HA 0.436 4.555 4.120 -0.001 0.000 0.301 282 V C 0.200 176.369 176.094 0.125 0.000 1.066 282 V CA -0.467 61.955 62.300 0.204 0.000 1.052 282 V CB 0.166 32.070 31.823 0.135 0.000 1.021 282 V HN 0.288 nan 8.190 nan 0.000 0.480 283 I N 2.701 123.330 120.570 0.099 0.000 2.410 283 I HA 0.400 4.569 4.170 -0.001 0.000 0.286 283 I C 0.040 176.139 176.117 -0.030 0.000 1.009 283 I CA -0.019 61.279 61.300 -0.002 0.000 1.111 283 I CB 1.770 39.726 38.000 -0.074 0.000 1.262 283 I HN 0.665 nan 8.210 nan 0.000 0.443 284 S N 7.110 122.764 115.700 -0.077 0.000 2.442 284 S HA 0.610 5.079 4.470 -0.001 0.000 0.297 284 S C -0.331 174.146 174.600 -0.206 0.000 1.131 284 S CA -0.564 57.538 58.200 -0.163 0.000 1.092 284 S CB 0.992 64.074 63.200 -0.195 0.000 0.998 284 S HN 0.361 nan 8.310 nan 0.000 0.478 285 L N 3.947 124.987 121.223 -0.304 0.000 2.298 285 L HA 0.450 4.790 4.340 -0.001 0.000 0.284 285 L C -1.189 175.404 176.870 -0.462 0.000 1.013 285 L CA -0.756 53.888 54.840 -0.327 0.000 0.824 285 L CB 0.638 42.500 42.059 -0.328 0.000 1.221 285 L HN 0.615 nan 8.230 nan 0.000 0.418 286 Y N 4.172 124.209 120.300 -0.438 0.000 2.365 286 Y HA 0.406 4.956 4.550 -0.000 0.000 0.340 286 Y C 0.138 175.747 175.900 -0.485 0.000 1.016 286 Y CA -0.076 57.742 58.100 -0.471 0.000 1.196 286 Y CB 0.821 39.056 38.460 -0.376 0.000 1.167 286 Y HN 0.378 nan 8.280 nan 0.000 0.509 287 L N 4.327 125.179 121.223 -0.620 0.000 2.334 287 L HA 0.463 4.802 4.340 -0.001 0.000 0.273 287 L C 0.107 176.756 176.870 -0.368 0.000 1.013 287 L CA -1.039 53.458 54.840 -0.571 0.000 0.816 287 L CB 1.607 43.140 42.059 -0.878 0.000 1.278 287 L HN 0.605 nan 8.230 nan 0.000 0.431 288 M N 1.593 121.132 119.600 -0.101 0.000 2.260 288 M HA 0.156 4.636 4.480 -0.001 0.000 0.348 288 M C 0.507 176.921 176.300 0.190 0.000 1.342 288 M CA 0.402 55.733 55.300 0.053 0.000 1.040 288 M CB 0.579 33.230 32.600 0.084 0.000 1.810 288 M HN 0.746 nan 8.290 nan 0.000 0.453 289 G N 3.411 112.371 108.800 0.266 0.000 2.532 289 G HA2 0.225 4.184 3.960 -0.001 0.000 0.291 289 G HA3 0.225 4.184 3.960 -0.001 0.000 0.291 289 G C 0.028 175.099 174.900 0.286 0.000 1.349 289 G CA -0.408 44.939 45.100 0.411 0.000 1.038 289 G HN 0.890 nan 8.290 nan 0.000 0.518 290 E N -1.665 118.693 120.200 0.264 0.000 2.371 290 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 290 E C 0.284 176.959 176.600 0.125 0.000 1.012 290 E CA 0.181 56.682 56.400 0.167 0.000 0.860 290 E CB 0.423 30.198 29.700 0.124 0.000 0.811 290 E HN 0.073 nan 8.360 nan 0.000 0.502 291 V N 1.473 121.473 119.914 0.143 0.000 2.667 291 V HA 0.121 4.240 4.120 -0.001 0.000 0.308 291 V C 0.280 176.438 176.094 0.107 0.000 1.048 291 V CA -0.860 61.505 62.300 0.109 0.000 0.928 291 V CB 1.887 33.773 31.823 0.106 0.000 1.004 291 V HN 0.016 nan 8.190 nan 0.000 0.444 292 T N 4.386 118.988 114.554 0.080 0.000 2.905 292 T HA 0.030 4.379 4.350 -0.001 0.000 0.299 292 T C 0.904 175.651 174.700 0.077 0.000 1.024 292 T CA 0.530 62.673 62.100 0.071 0.000 1.151 292 T CB -0.298 68.602 68.868 0.053 0.000 0.987 292 T HN 0.845 nan 8.240 nan 0.000 0.535 293 N N 0.501 119.246 118.700 0.076 0.000 2.778 293 N HA -0.154 4.586 4.740 -0.001 0.000 0.249 293 N C -0.107 175.465 175.510 0.103 0.000 1.069 293 N CA 0.974 54.070 53.050 0.076 0.000 0.831 293 N CB -0.556 37.967 38.487 0.060 0.000 1.142 293 N HN 0.744 nan 8.380 nan 0.000 0.573 294 Q N 1.079 120.958 119.800 0.130 0.000 2.322 294 Q HA 0.540 4.880 4.340 -0.001 0.000 0.265 294 Q C -0.415 175.717 176.000 0.219 0.000 0.985 294 Q CA -0.188 55.720 55.803 0.176 0.000 0.849 294 Q CB 1.558 30.409 28.738 0.188 0.000 1.274 294 Q HN 0.324 nan 8.270 nan 0.000 0.449 295 S N 3.097 118.948 115.700 0.252 0.000 2.709 295 S HA 0.884 5.354 4.470 -0.001 0.000 0.302 295 S C -0.629 174.175 174.600 0.340 0.000 1.127 295 S CA -0.684 57.671 58.200 0.258 0.000 0.905 295 S CB 1.344 64.655 63.200 0.185 0.000 1.151 295 S HN 0.546 nan 8.310 nan 0.000 0.510 296 F N -1.156 118.827 119.950 0.055 0.000 2.643 296 F HA 0.892 5.419 4.527 -0.001 0.000 0.314 296 F C -0.747 174.867 175.800 -0.309 0.000 1.096 296 F CA -1.357 56.546 58.000 -0.162 0.000 0.953 296 F CB 1.387 40.100 39.000 -0.479 0.000 1.345 296 F HN 0.920 nan 8.300 nan 0.000 0.468 297 R N 1.988 122.230 120.500 -0.430 0.000 2.670 297 R HA 0.836 5.175 4.340 -0.001 0.000 0.289 297 R C -1.511 174.487 176.300 -0.502 0.000 0.965 297 R CA -0.923 54.686 56.100 -0.819 0.000 0.899 297 R CB 2.250 31.670 30.300 -1.466 0.000 1.173 297 R HN 0.946 nan 8.270 nan 0.000 0.456 298 I N -0.729 119.494 120.570 -0.579 0.000 2.404 298 I HA 0.547 4.717 4.170 -0.001 0.000 0.293 298 I C -1.013 174.974 176.117 -0.218 0.000 0.992 298 I CA -0.735 60.265 61.300 -0.500 0.000 1.149 298 I CB 2.534 39.906 38.000 -1.046 0.000 1.315 298 I HN 0.543 nan 8.210 nan 0.000 0.446 299 T N 7.315 121.911 114.554 0.069 0.000 2.792 299 T HA 0.638 4.987 4.350 -0.001 0.000 0.280 299 T C -0.145 174.674 174.700 0.199 0.000 0.990 299 T CA -0.421 61.733 62.100 0.088 0.000 0.960 299 T CB 1.346 70.227 68.868 0.021 0.000 0.939 299 T HN 0.649 nan 8.240 nan 0.000 0.439 300 I N 0.851 121.505 120.570 0.140 0.000 2.562 300 I HA 0.692 4.861 4.170 -0.001 0.000 0.301 300 I C -0.645 175.551 176.117 0.131 0.000 1.003 300 I CA -1.286 60.067 61.300 0.088 0.000 1.127 300 I CB 1.065 39.138 38.000 0.122 0.000 1.304 300 I HN 0.415 nan 8.210 nan 0.000 0.446 301 L N 4.598 125.857 121.223 0.061 0.000 2.431 301 L HA 0.458 4.798 4.340 -0.001 0.000 0.260 301 L C -1.301 175.536 176.870 -0.054 0.000 1.098 301 L CA -1.658 53.211 54.840 0.049 0.000 0.800 301 L CB 0.750 42.788 42.059 -0.035 0.000 1.210 301 L HN 0.478 nan 8.230 nan 0.000 0.465 302 P HA -0.167 nan 4.420 nan 0.000 0.221 302 P C 0.916 177.923 177.300 -0.488 0.000 1.145 302 P CA 1.098 63.779 63.100 -0.698 0.000 0.795 302 P CB 0.252 31.902 31.700 -0.083 0.000 0.775 303 Q N -0.346 119.182 119.800 -0.454 0.000 2.234 303 Q HA -0.183 4.157 4.340 -0.001 0.000 0.206 303 Q C 2.304 178.181 176.000 -0.204 0.000 0.980 303 Q CA 1.611 57.111 55.803 -0.504 0.000 0.869 303 Q CB -0.573 27.820 28.738 -0.574 0.000 0.912 303 Q HN 0.293 nan 8.270 nan 0.000 0.436 304 Q N -1.475 118.226 119.800 -0.165 0.000 2.089 304 Q HA -0.061 4.279 4.340 -0.001 0.000 0.195 304 Q C 1.342 177.354 176.000 0.019 0.000 0.963 304 Q CA 1.172 56.952 55.803 -0.039 0.000 0.834 304 Q CB -0.002 28.737 28.738 0.003 0.000 0.906 304 Q HN 0.720 nan 8.270 nan 0.000 0.452 305 Y N -2.014 118.279 120.300 -0.013 0.000 2.466 305 Y HA 0.415 4.965 4.550 -0.000 0.000 0.272 305 Y C -0.155 175.718 175.900 -0.045 0.000 1.169 305 Y CA -0.336 57.725 58.100 -0.066 0.000 1.285 305 Y CB 0.022 38.410 38.460 -0.120 0.000 1.078 305 Y HN -0.169 nan 8.280 nan 0.000 0.523 306 L N 3.132 124.258 121.223 -0.161 0.000 2.297 306 L HA 0.411 4.750 4.340 -0.001 0.000 0.277 306 L C -0.012 177.022 176.870 0.274 0.000 1.040 306 L CA -0.352 54.499 54.840 0.019 0.000 0.867 306 L CB 0.843 42.764 42.059 -0.230 0.000 1.244 306 L HN 0.101 nan 8.230 nan 0.000 0.433 307 R N 4.477 125.136 120.500 0.265 0.000 2.221 307 R HA 0.383 4.722 4.340 -0.001 0.000 0.327 307 R C -2.432 173.989 176.300 0.202 0.000 1.033 307 R CA -1.691 54.544 56.100 0.226 0.000 0.887 307 R CB 1.215 31.587 30.300 0.121 0.000 1.057 307 R HN 0.174 nan 8.270 nan 0.000 0.455 308 P HA 0.012 nan 4.420 nan 0.000 0.267 308 P C -0.773 176.453 177.300 -0.123 0.000 1.205 308 P CA -0.092 62.862 63.100 -0.244 0.000 0.765 308 P CB 0.953 32.529 31.700 -0.207 0.000 0.828 319 c N 2.295 120.764 118.600 -0.219 0.000 2.307 319 c HA 0.597 5.167 4.570 -0.001 0.000 0.340 319 c C -0.276 173.655 174.090 -0.265 0.000 1.275 319 c CA -0.497 55.753 56.329 -0.131 0.000 1.811 319 c CB -0.856 41.615 42.510 -0.065 0.000 2.372 319 c HN 0.412 nan 8.230 nan 0.000 0.531 320 Y N 1.222 121.536 120.300 0.023 0.000 2.446 320 Y HA 0.500 5.049 4.550 -0.001 0.000 0.345 320 Y C 0.282 176.281 175.900 0.164 0.000 0.984 320 Y CA -0.617 57.523 58.100 0.067 0.000 1.058 320 Y CB 1.193 39.667 38.460 0.024 0.000 1.220 320 Y HN 0.534 nan 8.280 nan 0.000 0.455 321 K N 2.383 122.972 120.400 0.315 0.000 2.138 321 K HA 0.346 4.666 4.320 -0.001 0.000 0.263 321 K C -1.234 175.531 176.600 0.276 0.000 0.965 321 K CA -0.778 55.684 56.287 0.292 0.000 0.868 321 K CB 0.788 33.383 32.500 0.158 0.000 1.083 321 K HN 0.604 nan 8.250 nan 0.000 0.443 322 F N 3.278 123.178 119.950 -0.083 0.000 2.494 322 F HA 0.191 4.718 4.527 -0.001 0.000 0.369 322 F C 0.375 176.155 175.800 -0.034 0.000 1.098 322 F CA -0.220 57.635 58.000 -0.242 0.000 1.154 322 F CB 0.504 38.981 39.000 -0.871 0.000 1.103 322 F HN 0.629 nan 8.300 nan 0.000 0.549 323 A N 7.550 130.199 122.820 -0.284 0.000 2.532 323 A HA 0.369 4.688 4.320 -0.001 0.000 0.273 323 A C 0.179 177.574 177.584 -0.316 0.000 1.342 323 A CA -0.186 51.735 52.037 -0.193 0.000 0.929 323 A CB -1.037 17.943 19.000 -0.034 0.000 1.051 323 A HN 0.617 nan 8.150 nan 0.000 0.521 324 I N 1.381 121.530 120.570 -0.702 0.000 2.389 324 I HA 0.353 4.522 4.170 -0.001 0.000 0.288 324 I C -0.038 176.051 176.117 -0.046 0.000 0.999 324 I CA -0.322 60.730 61.300 -0.415 0.000 1.129 324 I CB 2.115 39.792 38.000 -0.538 0.000 1.288 324 I HN 0.259 nan 8.210 nan 0.000 0.444 325 S N 4.672 120.340 115.700 -0.053 0.000 2.570 325 S HA 0.511 4.981 4.470 -0.001 0.000 0.286 325 S C -0.844 173.399 174.600 -0.596 0.000 1.099 325 S CA -1.060 56.964 58.200 -0.294 0.000 0.913 325 S CB 1.747 64.837 63.200 -0.183 0.000 1.085 325 S HN 0.610 nan 8.310 nan 0.000 0.480 326 Q N 1.020 120.144 119.800 -1.128 0.000 2.332 326 Q HA 0.576 4.916 4.340 -0.001 0.000 0.263 326 Q C -0.376 175.437 176.000 -0.311 0.000 0.979 326 Q CA -0.391 54.956 55.803 -0.761 0.000 0.885 326 Q CB 0.856 29.144 28.738 -0.749 0.000 1.218 326 Q HN 0.545 nan 8.270 nan 0.000 0.405 327 S N 0.898 116.499 115.700 -0.166 0.000 2.566 327 S HA 0.384 4.853 4.470 -0.001 0.000 0.298 327 S C 0.041 174.594 174.600 -0.079 0.000 1.083 327 S CA -0.396 57.739 58.200 -0.108 0.000 0.978 327 S CB 1.583 64.728 63.200 -0.092 0.000 1.073 327 S HN 0.705 nan 8.310 nan 0.000 0.491 328 S N 0.745 116.398 115.700 -0.079 0.000 2.568 328 S HA 0.143 4.613 4.470 -0.001 0.000 0.232 328 S C 0.927 175.450 174.600 -0.128 0.000 0.975 328 S CA 0.076 58.227 58.200 -0.082 0.000 0.949 328 S CB -1.002 62.168 63.200 -0.049 0.000 0.829 328 S HN 0.895 nan 8.310 nan 0.000 0.479 329 C N -1.360 117.856 119.300 -0.140 0.000 3.512 329 C HA 0.792 5.251 4.460 -0.001 0.000 0.276 329 C C 1.185 176.053 174.990 -0.205 0.000 1.592 329 C CA -0.439 58.477 59.018 -0.171 0.000 1.803 329 C CB -0.584 27.074 27.740 -0.136 0.000 2.996 329 C HN 0.937 nan 8.230 nan 0.000 0.590 330 G N 1.072 109.765 108.800 -0.178 0.000 2.483 330 G HA2 0.153 4.113 3.960 -0.001 0.000 0.521 330 G HA3 0.153 4.113 3.960 -0.001 0.000 0.521 330 G C -0.641 174.212 174.900 -0.079 0.000 1.278 330 G CA -0.316 44.701 45.100 -0.138 0.000 0.965 330 G HN 0.460 nan 8.290 nan 0.000 0.504 331 T N 0.421 114.952 114.554 -0.039 0.000 2.814 331 T HA 0.490 4.840 4.350 -0.001 0.000 0.297 331 T C 0.279 174.953 174.700 -0.042 0.000 0.956 331 T CA -0.012 62.079 62.100 -0.016 0.000 1.123 331 T CB 1.358 70.237 68.868 0.018 0.000 0.902 331 T HN 1.079 nan 8.240 nan 0.000 0.528 332 V N 5.464 125.357 119.914 -0.035 0.000 2.350 332 V HA 0.290 4.410 4.120 -0.001 0.000 0.285 332 V C 0.160 176.257 176.094 0.006 0.000 1.014 332 V CA -0.708 61.576 62.300 -0.027 0.000 0.831 332 V CB 1.181 32.979 31.823 -0.042 0.000 1.000 332 V HN 0.927 nan 8.190 nan 0.000 0.433 333 M N 4.731 124.352 119.600 0.034 0.000 2.974 333 M HA 0.325 4.805 4.480 -0.001 0.000 0.301 333 M C 1.096 177.447 176.300 0.085 0.000 1.409 333 M CA 0.148 55.484 55.300 0.061 0.000 1.515 333 M CB 0.217 32.866 32.600 0.083 0.000 1.163 333 M HN 0.787 nan 8.290 nan 0.000 0.520 334 G N 0.809 109.647 108.800 0.062 0.000 2.485 334 G HA2 0.402 4.362 3.960 -0.001 0.000 0.260 334 G HA3 0.402 4.362 3.960 -0.001 0.000 0.260 334 G C 0.952 175.901 174.900 0.081 0.000 1.459 334 G CA 0.069 45.208 45.100 0.065 0.000 1.060 334 G HN 0.674 nan 8.290 nan 0.000 0.546 335 A N -1.554 121.315 122.820 0.082 0.000 2.024 335 A HA 0.025 4.345 4.320 -0.001 0.000 0.220 335 A C 2.510 180.149 177.584 0.092 0.000 1.164 335 A CA 1.832 53.927 52.037 0.097 0.000 0.643 335 A CB -0.596 18.509 19.000 0.174 0.000 0.806 335 A HN 0.427 nan 8.150 nan 0.000 0.451 336 V N 0.482 120.444 119.914 0.081 0.000 2.233 336 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 336 V C 2.454 178.598 176.094 0.083 0.000 1.050 336 V CA 2.055 64.401 62.300 0.077 0.000 1.010 336 V CB -0.598 31.266 31.823 0.067 0.000 0.637 336 V HN 0.541 nan 8.190 nan 0.000 0.444 337 I N -0.633 120.005 120.570 0.113 0.000 2.163 337 I HA -0.233 3.936 4.170 -0.001 0.000 0.240 337 I C 2.469 178.737 176.117 0.251 0.000 1.081 337 I CA 1.946 63.364 61.300 0.197 0.000 1.353 337 I CB -0.976 37.139 38.000 0.191 0.000 1.054 337 I HN 0.313 nan 8.210 nan 0.000 0.407 338 M N -0.087 119.630 119.600 0.195 0.000 2.279 338 M HA -0.192 4.288 4.480 -0.001 0.000 0.264 338 M C 1.881 178.220 176.300 0.066 0.000 1.062 338 M CA 1.407 56.811 55.300 0.173 0.000 1.099 338 M CB -0.450 32.200 32.600 0.083 0.000 1.394 338 M HN 0.223 nan 8.290 nan 0.000 0.426 339 E N -0.112 120.096 120.200 0.014 0.000 2.347 339 E HA -0.077 4.273 4.350 -0.001 0.000 0.196 339 E C 1.968 178.514 176.600 -0.089 0.000 1.008 339 E CA 0.734 57.126 56.400 -0.012 0.000 0.852 339 E CB -0.058 29.666 29.700 0.041 0.000 0.783 339 E HN 0.593 nan 8.360 nan 0.000 0.505 340 G N -0.234 108.375 108.800 -0.320 0.000 2.777 340 G HA2 0.052 4.012 3.960 -0.001 0.000 0.211 340 G HA3 0.052 4.012 3.960 -0.001 0.000 0.211 340 G C 0.156 174.475 174.900 -0.967 0.000 1.149 340 G CA -0.039 44.588 45.100 -0.787 0.000 0.785 340 G HN 0.003 nan 8.290 nan 0.000 0.536 341 F N -2.186 117.788 119.950 0.040 0.000 2.588 341 F HA 0.459 4.986 4.527 -0.001 0.000 0.314 341 F C -0.878 174.988 175.800 0.109 0.000 1.069 341 F CA -1.702 56.350 58.000 0.086 0.000 0.931 341 F CB 1.623 40.730 39.000 0.180 0.000 1.260 341 F HN -0.096 nan 8.300 nan 0.000 0.465 342 Y N 2.503 122.908 120.300 0.175 0.000 2.404 342 Y HA 0.588 5.138 4.550 -0.001 0.000 0.344 342 Y C -0.860 174.949 175.900 -0.150 0.000 0.995 342 Y CA -0.932 57.182 58.100 0.025 0.000 1.201 342 Y CB 0.672 39.164 38.460 0.054 0.000 1.151 342 Y HN 0.302 nan 8.280 nan 0.000 0.517 343 V N 7.442 126.997 119.914 -0.600 0.000 2.384 343 V HA 0.366 4.486 4.120 -0.001 0.000 0.287 343 V C -0.680 174.842 176.094 -0.953 0.000 1.020 343 V CA -1.009 60.788 62.300 -0.838 0.000 0.850 343 V CB 1.328 32.721 31.823 -0.717 0.000 0.987 343 V HN 0.536 nan 8.190 nan 0.000 0.436 344 V N 5.505 124.829 119.914 -0.984 0.000 2.328 344 V HA 0.411 4.530 4.120 -0.001 0.000 0.278 344 V C -0.396 175.227 176.094 -0.785 0.000 1.021 344 V CA -0.316 61.548 62.300 -0.727 0.000 0.838 344 V CB 1.052 32.600 31.823 -0.459 0.000 0.999 344 V HN 0.728 nan 8.190 nan 0.000 0.447 345 F N 2.780 122.224 119.950 -0.843 0.000 2.499 345 F HA 0.255 4.782 4.527 -0.001 0.000 0.353 345 F C 0.935 176.397 175.800 -0.562 0.000 1.196 345 F CA -0.375 57.069 58.000 -0.926 0.000 1.244 345 F CB 0.296 38.195 39.000 -1.835 0.000 1.577 345 F HN 0.436 nan 8.300 nan 0.000 0.614 346 D N 2.622 122.919 120.400 -0.172 0.000 2.551 346 D HA 0.063 4.703 4.640 -0.001 0.000 0.223 346 D C 1.466 177.800 176.300 0.056 0.000 1.144 346 D CA 0.153 54.128 54.000 -0.042 0.000 1.025 346 D CB 0.188 40.973 40.800 -0.025 0.000 1.085 346 D HN 0.423 nan 8.370 nan 0.000 0.506 347 R N 1.424 121.995 120.500 0.117 0.000 2.120 347 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 347 R C 2.103 178.522 176.300 0.198 0.000 1.123 347 R CA 1.346 57.600 56.100 0.257 0.000 0.975 347 R CB -0.016 30.479 30.300 0.325 0.000 0.866 347 R HN 0.346 nan 8.270 nan 0.000 0.446 348 A N 1.086 123.989 122.820 0.139 0.000 1.908 348 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 348 A C 1.815 179.434 177.584 0.057 0.000 1.181 348 A CA 1.358 53.453 52.037 0.097 0.000 0.627 348 A CB -0.176 18.868 19.000 0.075 0.000 0.818 348 A HN 0.208 nan 8.150 nan 0.000 0.445 349 R N -1.722 118.795 120.500 0.028 0.000 2.468 349 R HA 0.219 4.559 4.340 -0.001 0.000 0.280 349 R C -0.035 176.276 176.300 0.019 0.000 0.963 349 R CA 0.130 56.225 56.100 -0.008 0.000 1.083 349 R CB 0.113 30.360 30.300 -0.089 0.000 1.200 349 R HN 0.463 nan 8.270 nan 0.000 0.541 350 K N 1.832 122.276 120.400 0.073 0.000 3.257 350 K HA -0.233 4.087 4.320 -0.001 0.000 0.270 350 K C -1.142 175.522 176.600 0.108 0.000 0.984 350 K CA 0.812 57.163 56.287 0.106 0.000 0.739 350 K CB -0.642 31.899 32.500 0.068 0.000 1.351 350 K HN 0.435 nan 8.250 nan 0.000 0.463 351 R N -0.279 120.284 120.500 0.105 0.000 2.734 351 R HA 0.641 4.981 4.340 -0.001 0.000 0.271 351 R C -0.972 175.374 176.300 0.078 0.000 1.021 351 R CA -1.153 55.016 56.100 0.115 0.000 0.893 351 R CB 1.140 31.491 30.300 0.084 0.000 1.244 351 R HN 0.067 nan 8.270 nan 0.000 0.464 352 I N 1.097 121.702 120.570 0.060 0.000 2.418 352 I HA 0.413 4.583 4.170 -0.001 0.000 0.287 352 I C 0.091 176.044 176.117 -0.273 0.000 1.008 352 I CA -0.836 60.317 61.300 -0.245 0.000 1.104 352 I CB 2.314 40.065 38.000 -0.414 0.000 1.264 352 I HN 0.871 nan 8.210 nan 0.000 0.438 353 G N 5.465 113.926 108.800 -0.565 0.000 2.377 353 G HA2 0.646 4.605 3.960 -0.001 0.000 0.299 353 G HA3 0.646 4.605 3.960 -0.001 0.000 0.299 353 G C -1.195 173.141 174.900 -0.940 0.000 1.150 353 G CA -0.160 44.384 45.100 -0.927 0.000 0.847 353 G HN 0.350 nan 8.290 nan 0.000 0.501 354 F N 0.833 120.460 119.950 -0.539 0.000 2.529 354 F HA 0.687 5.214 4.527 -0.001 0.000 0.320 354 F C 0.414 176.044 175.800 -0.282 0.000 1.118 354 F CA -0.451 57.332 58.000 -0.362 0.000 0.915 354 F CB 2.699 41.523 39.000 -0.295 0.000 1.161 354 F HN 0.704 nan 8.300 nan 0.000 0.445 355 A N 1.834 124.676 122.820 0.037 0.000 2.539 355 A HA 0.740 5.060 4.320 -0.001 0.000 0.296 355 A C -1.333 176.455 177.584 0.340 0.000 1.073 355 A CA -0.849 51.260 52.037 0.119 0.000 0.700 355 A CB 1.151 20.082 19.000 -0.114 0.000 1.296 355 A HN 0.443 nan 8.150 nan 0.000 0.405 356 V N 1.799 121.911 119.914 0.331 0.000 2.509 356 V HA 0.181 4.301 4.120 -0.001 0.000 0.297 356 V C 1.226 177.473 176.094 0.255 0.000 1.014 356 V CA 0.440 62.903 62.300 0.270 0.000 1.127 356 V CB 0.847 32.767 31.823 0.162 0.000 0.925 356 V HN 0.906 nan 8.190 nan 0.000 0.480 357 S N 4.029 119.843 115.700 0.189 0.000 2.564 357 S HA 0.368 4.838 4.470 -0.001 0.000 0.278 357 S C 1.231 175.995 174.600 0.273 0.000 1.333 357 S CA -0.104 58.240 58.200 0.240 0.000 1.048 357 S CB 1.161 64.474 63.200 0.188 0.000 0.900 357 S HN 1.001 nan 8.310 nan 0.000 0.505 358 A N 2.984 125.897 122.820 0.156 0.000 2.235 358 A HA 0.066 4.386 4.320 -0.001 0.000 0.208 358 A C 1.781 179.402 177.584 0.063 0.000 1.172 358 A CA 0.835 52.922 52.037 0.083 0.000 0.786 358 A CB -0.974 18.033 19.000 0.011 0.000 0.804 358 A HN 1.164 nan 8.150 nan 0.000 0.479 359 c N -1.118 117.539 118.600 0.096 0.000 3.491 359 c HA 0.325 4.894 4.570 -0.001 0.000 0.298 359 c C 0.899 175.021 174.090 0.053 0.000 1.424 359 c CA -0.066 56.297 56.329 0.056 0.000 1.772 359 c CB -1.578 40.968 42.510 0.061 0.000 2.447 359 c HN 0.675 nan 8.230 nan 0.000 0.670 360 H N 1.026 120.117 119.070 0.035 0.000 2.707 360 H HA 0.442 4.997 4.556 -0.001 0.000 0.359 360 H C -0.634 174.746 175.328 0.086 0.000 1.113 360 H CA 0.014 56.067 56.048 0.009 0.000 1.422 360 H CB 0.742 30.452 29.762 -0.088 0.000 1.443 360 H HN 0.155 nan 8.280 nan 0.000 0.591 361 V N 6.230 126.152 119.914 0.014 0.000 2.439 361 V HA 0.106 4.225 4.120 -0.001 0.000 0.271 361 V C 0.578 176.628 176.094 -0.072 0.000 1.040 361 V CA 0.155 62.397 62.300 -0.096 0.000 1.002 361 V CB -0.540 31.216 31.823 -0.112 0.000 1.000 361 V HN 0.961 nan 8.190 nan 0.000 0.477 362 H N 2.535 121.447 119.070 -0.263 0.000 3.016 362 H HA 0.672 5.227 4.556 -0.001 0.000 0.362 362 H C -1.299 173.927 175.328 -0.169 0.000 1.233 362 H CA -1.151 54.778 56.048 -0.198 0.000 1.124 362 H CB 2.163 31.826 29.762 -0.165 0.000 1.850 362 H HN 0.624 nan 8.280 nan 0.000 0.549 363 D N -0.062 120.296 120.400 -0.070 0.000 2.569 363 D HA 0.124 4.764 4.640 -0.001 0.000 0.266 363 D C 0.817 177.147 176.300 0.050 0.000 1.164 363 D CA -0.821 53.153 54.000 -0.043 0.000 1.071 363 D CB 1.262 42.112 40.800 0.083 0.000 1.183 363 D HN 0.579 nan 8.370 nan 0.000 0.613 364 E N -1.346 118.829 120.200 -0.041 0.000 2.274 364 E HA 0.017 4.367 4.350 -0.001 0.000 0.194 364 E C 1.059 177.540 176.600 -0.198 0.000 0.996 364 E CA 0.902 57.202 56.400 -0.167 0.000 0.840 364 E CB -0.181 29.313 29.700 -0.343 0.000 0.772 364 E HN 0.510 nan 8.360 nan 0.000 0.491 365 F N -0.068 119.919 119.950 0.061 0.000 2.123 365 F HA 0.214 4.740 4.527 -0.001 0.000 0.289 365 F C 1.078 176.921 175.800 0.072 0.000 1.099 365 F CA 0.763 58.803 58.000 0.067 0.000 1.234 365 F CB 0.147 39.193 39.000 0.077 0.000 1.034 365 F HN -0.286 nan 8.300 nan 0.000 0.479 366 R N -0.554 120.113 120.500 0.279 0.000 2.750 366 R HA 0.591 4.930 4.340 -0.001 0.000 0.281 366 R C -1.184 175.212 176.300 0.161 0.000 0.972 366 R CA -0.560 55.652 56.100 0.187 0.000 0.912 366 R CB 2.096 32.499 30.300 0.172 0.000 1.187 366 R HN -0.092 nan 8.270 nan 0.000 0.464 367 T N 0.569 115.199 114.554 0.125 0.000 2.912 367 T HA 0.451 4.801 4.350 -0.001 0.000 0.299 367 T C -0.483 174.258 174.700 0.068 0.000 1.052 367 T CA -0.768 61.406 62.100 0.124 0.000 0.996 367 T CB 1.950 70.848 68.868 0.049 0.000 1.070 367 T HN 0.697 nan 8.240 nan 0.000 0.465 368 A N 1.746 124.563 122.820 -0.005 0.000 2.498 368 A HA 0.666 4.986 4.320 -0.001 0.000 0.239 368 A C 0.364 177.908 177.584 -0.068 0.000 1.068 368 A CA -0.190 51.731 52.037 -0.194 0.000 0.766 368 A CB -0.265 18.309 19.000 -0.710 0.000 1.003 368 A HN 1.238 nan 8.150 nan 0.000 0.497 369 A N 1.516 124.396 122.820 0.100 0.000 2.475 369 A HA 0.659 4.979 4.320 -0.001 0.000 0.301 369 A C -1.051 176.626 177.584 0.155 0.000 1.059 369 A CA -0.452 51.657 52.037 0.121 0.000 0.710 369 A CB 1.645 20.680 19.000 0.058 0.000 1.288 369 A HN 1.281 nan 8.150 nan 0.000 0.408 370 V N 2.058 122.029 119.914 0.095 0.000 2.376 370 V HA 0.476 4.596 4.120 -0.001 0.000 0.287 370 V C -0.432 175.595 176.094 -0.112 0.000 1.015 370 V CA -0.277 62.010 62.300 -0.022 0.000 0.834 370 V CB 1.045 32.897 31.823 0.047 0.000 1.001 370 V HN 0.952 nan 8.190 nan 0.000 0.428 371 E N 2.532 122.592 120.200 -0.232 0.000 2.266 371 E HA 0.849 5.199 4.350 -0.001 0.000 0.268 371 E C 0.007 176.265 176.600 -0.569 0.000 0.879 371 E CA -0.620 55.616 56.400 -0.274 0.000 0.762 371 E CB 2.819 32.511 29.700 -0.013 0.000 1.199 371 E HN 0.865 nan 8.360 nan 0.000 0.422 372 G N 1.790 110.046 108.800 -0.906 0.000 2.495 372 G HA2 0.454 4.413 3.960 -0.001 0.000 0.294 372 G HA3 0.454 4.413 3.960 -0.001 0.000 0.294 372 G C -2.950 171.573 174.900 -0.629 0.000 1.397 372 G CA -0.820 43.572 45.100 -1.179 0.000 0.790 372 G HN 0.364 nan 8.290 nan 0.000 0.486 373 P HA 0.756 nan 4.420 nan 0.000 0.282 373 P C -1.389 175.607 177.300 -0.508 0.000 1.259 373 P CA -0.536 62.397 63.100 -0.279 0.000 0.826 373 P CB 1.292 33.061 31.700 0.115 0.000 1.064 374 F N -1.105 118.865 119.950 0.033 0.000 2.598 374 F HA 0.409 4.936 4.527 -0.001 0.000 0.327 374 F C 0.065 175.904 175.800 0.066 0.000 1.057 374 F CA -1.101 56.937 58.000 0.064 0.000 0.957 374 F CB 1.770 40.848 39.000 0.131 0.000 1.278 374 F HN -0.085 nan 8.300 nan 0.000 0.484 375 V N 1.381 121.444 119.914 0.249 0.000 2.364 375 V HA 0.462 4.582 4.120 -0.001 0.000 0.272 375 V C -0.583 175.570 176.094 0.099 0.000 1.036 375 V CA -0.305 62.079 62.300 0.140 0.000 0.880 375 V CB 0.937 32.817 31.823 0.095 0.000 0.991 375 V HN 0.794 nan 8.190 nan 0.000 0.460 376 T N 6.390 120.992 114.554 0.080 0.000 2.937 376 T HA 0.624 4.973 4.350 -0.001 0.000 0.297 376 T C -0.477 174.244 174.700 0.034 0.000 0.991 376 T CA -0.453 61.665 62.100 0.031 0.000 0.990 376 T CB 1.224 70.102 68.868 0.018 0.000 0.991 376 T HN 0.292 nan 8.240 nan 0.000 0.440 377 L N 2.288 123.521 121.223 0.017 0.000 2.375 377 L HA 0.513 4.853 4.340 -0.001 0.000 0.268 377 L C 0.154 177.032 176.870 0.014 0.000 1.058 377 L CA -0.750 54.102 54.840 0.019 0.000 0.803 377 L CB 0.441 42.508 42.059 0.013 0.000 1.212 377 L HN 0.635 nan 8.230 nan 0.000 0.451 378 D N 1.195 121.606 120.400 0.018 0.000 2.800 378 D HA -0.210 4.430 4.640 -0.001 0.000 0.232 378 D C 0.960 177.273 176.300 0.022 0.000 1.137 378 D CA 0.785 54.795 54.000 0.015 0.000 0.718 378 D CB -0.666 40.137 40.800 0.005 0.000 1.084 378 D HN 0.623 nan 8.370 nan 0.000 0.432 379 M N -0.569 119.050 119.600 0.033 0.000 2.296 379 M HA -0.131 4.348 4.480 -0.001 0.000 0.265 379 M C 1.938 178.267 176.300 0.048 0.000 1.064 379 M CA 1.265 56.591 55.300 0.043 0.000 1.109 379 M CB -0.041 32.591 32.600 0.053 0.000 1.396 379 M HN -0.079 nan 8.290 nan 0.000 0.430 380 E N 0.759 120.984 120.200 0.042 0.000 2.204 380 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 380 E C 1.317 177.937 176.600 0.035 0.000 0.990 380 E CA 0.964 57.388 56.400 0.040 0.000 0.821 380 E CB -0.100 29.618 29.700 0.030 0.000 0.750 380 E HN 0.367 nan 8.360 nan 0.000 0.477 381 D N -1.044 119.372 120.400 0.027 0.000 2.348 381 D HA -0.070 4.570 4.640 -0.001 0.000 0.216 381 D C 1.137 177.459 176.300 0.036 0.000 0.970 381 D CA 0.465 54.477 54.000 0.020 0.000 0.889 381 D CB -0.053 40.751 40.800 0.007 0.000 0.912 381 D HN 0.290 nan 8.370 nan 0.000 0.524 382 c N 0.610 119.242 118.600 0.054 0.000 2.514 382 c HA 0.199 4.769 4.570 -0.001 0.000 0.271 382 c C 1.639 175.800 174.090 0.118 0.000 1.399 382 c CA -0.431 55.946 56.329 0.079 0.000 1.765 382 c CB -0.908 41.656 42.510 0.091 0.000 1.893 382 c HN 0.194 nan 8.230 nan 0.000 0.531 383 G N -0.606 108.259 108.800 0.109 0.000 2.355 383 G HA2 0.389 4.349 3.960 -0.001 0.000 0.276 383 G HA3 0.389 4.349 3.960 -0.001 0.000 0.276 383 G C -0.857 174.138 174.900 0.159 0.000 1.198 383 G CA 0.040 45.224 45.100 0.140 0.000 0.876 383 G HN 0.420 nan 8.290 nan 0.000 0.478 384 Y N 3.196 123.553 120.300 0.095 0.000 2.346 384 Y HA 0.247 4.796 4.550 -0.001 0.000 0.330 384 Y C 0.572 176.519 175.900 0.078 0.000 1.178 384 Y CA -0.200 57.961 58.100 0.103 0.000 1.331 384 Y CB 0.717 39.269 38.460 0.154 0.000 1.253 384 Y HN 0.486 nan 8.280 nan 0.000 0.529 445 G N 0.497 109.304 108.800 0.012 0.000 2.316 445 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.203 445 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.203 445 G C 0.350 175.233 174.900 -0.028 0.000 0.999 445 G CA 0.360 45.476 45.100 0.027 0.000 0.649 445 G HN 0.525 nan 8.290 nan 0.000 0.489 446 S N -0.669 114.899 115.700 -0.220 0.000 3.036 446 S HA 0.525 4.995 4.470 -0.001 0.000 0.194 446 S C 0.619 175.236 174.600 0.028 0.000 0.797 446 S CA 0.429 58.554 58.200 -0.124 0.000 0.822 446 S CB -0.050 63.050 63.200 -0.167 0.000 0.810 446 S HN 0.997 nan 8.310 nan 0.000 0.629 447 F N 2.181 122.144 119.950 0.023 0.000 2.688 447 F HA -0.154 4.373 4.527 -0.001 0.000 0.276 447 F C 0.487 176.308 175.800 0.034 0.000 1.034 447 F CA -0.312 57.709 58.000 0.036 0.000 0.991 447 F CB -2.148 36.882 39.000 0.051 0.000 1.119 447 F HN 0.094 nan 8.300 nan 0.000 0.837 448 V N 0.000 119.986 119.914 0.121 0.000 2.409 448 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 448 V CA 0.000 62.353 62.300 0.088 0.000 1.235 448 V CB 0.000 31.848 31.823 0.042 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556