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 3k5g_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 SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.666 176.600 0.110 0.000 1.382 1 E CA 0.000 56.454 56.400 0.091 0.000 0.976 1 E CB 0.000 29.755 29.700 0.092 0.000 0.812 2 M N 0.917 120.572 119.600 0.091 0.000 2.313 2 M HA 0.198 4.684 4.480 0.010 0.000 0.273 2 M C 0.232 176.570 176.300 0.063 0.000 1.049 2 M CA 0.116 55.474 55.300 0.097 0.000 1.004 2 M CB 1.567 34.232 32.600 0.108 0.000 1.461 2 M HN -0.199 nan 8.290 nan 0.000 0.514 3 V N 2.727 122.666 119.914 0.042 0.000 2.673 3 V HA -0.066 4.060 4.120 0.010 0.000 0.303 3 V C 0.320 176.409 176.094 -0.009 0.000 1.046 3 V CA 0.549 62.859 62.300 0.017 0.000 1.126 3 V CB 0.266 32.092 31.823 0.005 0.000 0.934 3 V HN 0.537 nan 8.190 nan 0.000 0.487 4 D N 2.852 123.245 120.400 -0.012 0.000 2.911 4 D HA -0.180 4.466 4.640 0.010 0.000 0.227 4 D C 0.957 177.223 176.300 -0.057 0.000 1.164 4 D CA 1.257 55.238 54.000 -0.032 0.000 0.782 4 D CB -1.025 39.749 40.800 -0.043 0.000 1.094 4 D HN 0.939 nan 8.370 nan 0.000 0.425 5 N N 0.106 118.787 118.700 -0.032 0.000 2.461 5 N HA -0.040 4.706 4.740 0.010 0.000 0.188 5 N C 0.378 175.879 175.510 -0.015 0.000 1.134 5 N CA 0.243 53.276 53.050 -0.029 0.000 0.878 5 N CB 0.106 38.628 38.487 0.059 0.000 0.972 5 N HN 0.359 nan 8.380 nan 0.000 0.456 6 L N 0.166 121.372 121.223 -0.029 0.000 2.334 6 L HA 0.555 4.901 4.340 0.010 0.000 0.273 6 L C 0.212 177.003 176.870 -0.133 0.000 1.013 6 L CA -0.899 53.908 54.840 -0.055 0.000 0.816 6 L CB 1.615 43.691 42.059 0.028 0.000 1.278 6 L HN -0.041 nan 8.230 nan 0.000 0.431 7 R N 0.606 120.863 120.500 -0.405 0.000 2.888 7 R HA 0.915 5.261 4.340 0.010 0.000 0.264 7 R C -0.629 175.220 176.300 -0.753 0.000 1.045 7 R CA -0.909 54.884 56.100 -0.511 0.000 0.962 7 R CB 2.256 32.247 30.300 -0.514 0.000 1.210 7 R HN 0.797 nan 8.270 nan 0.000 0.479 8 G N 0.334 108.860 108.800 -0.457 0.000 2.349 8 G HA2 0.280 4.246 3.960 0.010 0.000 0.294 8 G HA3 0.280 4.246 3.960 0.010 0.000 0.294 8 G C -1.791 173.028 174.900 -0.135 0.000 1.380 8 G CA -0.927 44.003 45.100 -0.282 0.000 0.811 8 G HN 0.268 nan 8.290 nan 0.000 0.519 9 K N 0.440 120.820 120.400 -0.033 0.000 2.182 9 K HA 0.594 4.920 4.320 0.010 0.000 0.262 9 K C 0.275 176.821 176.600 -0.089 0.000 0.957 9 K CA -0.516 55.748 56.287 -0.038 0.000 0.842 9 K CB 1.954 34.467 32.500 0.021 0.000 1.099 9 K HN 0.486 nan 8.250 nan 0.000 0.438 10 S N 1.123 116.778 115.700 -0.076 0.000 2.626 10 S HA 0.099 4.575 4.470 0.010 0.000 0.303 10 S C 1.214 175.804 174.600 -0.016 0.000 1.256 10 S CA 1.486 59.655 58.200 -0.050 0.000 1.069 10 S CB -0.445 62.751 63.200 -0.006 0.000 0.807 10 S HN 0.880 nan 8.310 nan 0.000 0.500 11 G N 4.066 112.864 108.800 -0.003 0.000 2.176 11 G HA2 -0.237 3.729 3.960 0.010 0.000 0.253 11 G HA3 -0.237 3.729 3.960 0.010 0.000 0.253 11 G C 0.345 175.265 174.900 0.034 0.000 0.979 11 G CA 0.596 45.709 45.100 0.023 0.000 0.641 11 G HN 0.737 nan 8.290 nan 0.000 0.530 12 Q N -0.168 119.653 119.800 0.034 0.000 2.135 12 Q HA 0.479 4.825 4.340 0.010 0.000 0.222 12 Q C 1.015 177.108 176.000 0.155 0.000 0.808 12 Q CA 0.176 56.056 55.803 0.128 0.000 1.049 12 Q CB 1.481 30.315 28.738 0.159 0.000 1.168 12 Q HN 1.685 nan 8.270 nan 0.000 0.483 13 G N 0.861 109.669 108.800 0.013 0.000 2.756 13 G HA2 -0.254 3.712 3.960 0.010 0.000 0.678 13 G HA3 -0.254 3.712 3.960 0.010 0.000 0.678 13 G C -1.336 173.498 174.900 -0.109 0.000 1.349 13 G CA -0.927 44.164 45.100 -0.016 0.000 0.847 13 G HN 0.163 nan 8.290 nan 0.000 0.548 14 Y N 0.019 120.272 120.300 -0.078 0.000 2.393 14 Y HA 0.675 5.231 4.550 0.010 0.000 0.341 14 Y C 0.539 176.387 175.900 -0.086 0.000 0.988 14 Y CA -0.482 57.556 58.100 -0.103 0.000 1.078 14 Y CB 1.925 40.321 38.460 -0.106 0.000 1.203 14 Y HN 0.814 nan 8.280 nan 0.000 0.453 15 Y N 0.364 120.703 120.300 0.065 0.000 2.524 15 Y HA 0.854 5.409 4.550 0.010 0.000 0.344 15 Y C -1.507 174.424 175.900 0.052 0.000 1.012 15 Y CA -1.721 56.389 58.100 0.017 0.000 1.068 15 Y CB 1.047 39.547 38.460 0.067 0.000 1.249 15 Y HN 0.435 nan 8.280 nan 0.000 0.468 16 V N 1.688 121.734 119.914 0.220 0.000 2.864 16 V HA 0.414 4.540 4.120 0.010 0.000 0.314 16 V C -0.767 175.446 176.094 0.199 0.000 1.073 16 V CA -0.891 61.496 62.300 0.145 0.000 0.956 16 V CB 1.843 33.691 31.823 0.041 0.000 1.023 16 V HN 0.996 nan 8.190 nan 0.000 0.435 17 E N 4.882 125.198 120.200 0.193 0.000 2.313 17 E HA 0.519 4.875 4.350 0.010 0.000 0.276 17 E C -0.864 175.778 176.600 0.070 0.000 1.031 17 E CA -0.294 56.203 56.400 0.160 0.000 0.857 17 E CB 0.961 30.776 29.700 0.192 0.000 1.040 17 E HN 0.684 nan 8.360 nan 0.000 0.408 18 M N 1.898 121.523 119.600 0.042 0.000 2.631 18 M HA 0.333 4.819 4.480 0.010 0.000 0.288 18 M C -0.700 175.605 176.300 0.009 0.000 1.260 18 M CA -0.990 54.304 55.300 -0.009 0.000 0.842 18 M CB 2.459 35.023 32.600 -0.061 0.000 1.743 18 M HN 0.571 nan 8.290 nan 0.000 0.461 19 T N -0.416 114.138 114.554 0.000 0.000 2.887 19 T HA 0.822 5.178 4.350 0.010 0.000 0.288 19 T C -0.704 174.005 174.700 0.015 0.000 1.021 19 T CA -0.785 61.321 62.100 0.010 0.000 1.000 19 T CB 1.593 70.467 68.868 0.010 0.000 1.034 19 T HN 0.681 nan 8.240 nan 0.000 0.467 20 V N -0.763 119.146 119.914 -0.008 0.000 2.735 20 V HA 0.987 5.113 4.120 0.010 0.000 0.310 20 V C 0.550 176.669 176.094 0.042 0.000 1.061 20 V CA 0.132 62.410 62.300 -0.037 0.000 0.913 20 V CB 0.517 32.160 31.823 -0.301 0.000 1.005 20 V HN 1.988 nan 8.190 nan 0.000 0.428 21 G N 3.202 112.063 108.800 0.100 0.000 2.728 21 G HA2 0.137 4.103 3.960 0.010 0.000 0.294 21 G HA3 0.137 4.103 3.960 0.010 0.000 0.294 21 G C -0.412 174.554 174.900 0.110 0.000 1.342 21 G CA -0.320 44.880 45.100 0.166 0.000 0.866 21 G HN 1.853 nan 8.290 nan 0.000 0.534 22 S N 2.147 117.911 115.700 0.107 0.000 2.733 22 S HA 0.697 5.173 4.470 0.010 0.000 0.294 22 S C -2.378 172.257 174.600 0.059 0.000 1.149 22 S CA -0.592 57.650 58.200 0.071 0.000 1.034 22 S CB 2.810 66.049 63.200 0.065 0.000 1.015 22 S HN 0.809 nan 8.310 nan 0.000 0.486 23 P HA 0.316 nan 4.420 nan 0.000 0.272 23 P C -2.919 174.406 177.300 0.042 0.000 1.230 23 P CA -1.694 61.427 63.100 0.035 0.000 0.788 23 P CB -0.812 30.901 31.700 0.021 0.000 0.949 24 P HA 0.099 nan 4.420 nan 0.000 0.263 24 P C -0.510 176.809 177.300 0.031 0.000 1.195 24 P CA 0.616 63.737 63.100 0.035 0.000 0.762 24 P CB 0.118 31.830 31.700 0.021 0.000 0.799 25 Q N 1.516 121.341 119.800 0.042 0.000 2.290 25 Q HA 0.335 4.681 4.340 0.010 0.000 0.259 25 Q C -0.260 175.752 176.000 0.020 0.000 0.941 25 Q CA -0.456 55.367 55.803 0.033 0.000 0.912 25 Q CB 1.117 29.896 28.738 0.069 0.000 1.244 25 Q HN 0.335 nan 8.270 nan 0.000 0.441 26 T N 3.842 118.405 114.554 0.015 0.000 2.817 26 T HA 0.518 4.874 4.350 0.010 0.000 0.293 26 T C -0.334 174.382 174.700 0.025 0.000 0.964 26 T CA -0.213 61.900 62.100 0.021 0.000 1.085 26 T CB 0.229 69.111 68.868 0.024 0.000 0.921 26 T HN 0.325 nan 8.240 nan 0.000 0.502 27 L N 3.375 124.620 121.223 0.037 0.000 2.434 27 L HA 0.485 4.830 4.340 0.010 0.000 0.260 27 L C -0.402 176.511 176.870 0.071 0.000 0.983 27 L CA -1.264 53.604 54.840 0.046 0.000 0.820 27 L CB 2.072 44.156 42.059 0.042 0.000 1.361 27 L HN 0.426 nan 8.230 nan 0.000 0.410 28 N N 3.089 121.824 118.700 0.059 0.000 2.444 28 N HA 0.478 5.224 4.740 0.010 0.000 0.271 28 N C -0.958 174.630 175.510 0.131 0.000 1.069 28 N CA -0.236 52.860 53.050 0.077 0.000 0.965 28 N CB 1.651 40.030 38.487 -0.181 0.000 1.092 28 N HN 0.318 nan 8.380 nan 0.000 0.476 29 I N 2.597 123.270 120.570 0.172 0.000 2.418 29 I HA 0.257 4.433 4.170 0.010 0.000 0.287 29 I C 0.307 176.456 176.117 0.053 0.000 1.008 29 I CA -0.736 60.642 61.300 0.130 0.000 1.104 29 I CB 1.619 39.683 38.000 0.106 0.000 1.264 29 I HN 0.307 nan 8.210 nan 0.000 0.438 30 L N 7.650 128.783 121.223 -0.151 0.000 2.499 30 L HA 0.199 4.545 4.340 0.010 0.000 0.273 30 L C 0.074 176.827 176.870 -0.196 0.000 1.195 30 L CA -0.262 54.374 54.840 -0.339 0.000 0.882 30 L CB 0.890 42.368 42.059 -0.967 0.000 1.133 30 L HN 0.510 nan 8.230 nan 0.000 0.483 31 V N 1.570 121.401 119.914 -0.139 0.000 2.406 31 V HA 0.455 4.581 4.120 0.010 0.000 0.272 31 V C -0.595 175.408 176.094 -0.152 0.000 1.043 31 V CA -0.555 61.652 62.300 -0.155 0.000 0.915 31 V CB 1.289 33.017 31.823 -0.159 0.000 0.988 31 V HN 0.799 nan 8.190 nan 0.000 0.466 32 D N 3.716 124.030 120.400 -0.144 0.000 2.421 32 D HA 0.302 4.948 4.640 0.010 0.000 0.254 32 D C 1.106 177.374 176.300 -0.053 0.000 1.238 32 D CA 0.239 54.188 54.000 -0.085 0.000 0.919 32 D CB 1.891 42.663 40.800 -0.047 0.000 1.152 32 D HN 0.812 nan 8.370 nan 0.000 0.552 33 T N -0.223 114.293 114.554 -0.063 0.000 3.160 33 T HA 0.108 4.464 4.350 0.010 0.000 0.257 33 T C 1.568 176.398 174.700 0.218 0.000 1.147 33 T CA 0.429 62.551 62.100 0.037 0.000 1.064 33 T CB 0.128 68.891 68.868 -0.175 0.000 0.949 33 T HN 0.294 nan 8.240 nan 0.000 0.526 34 G N 0.798 109.691 108.800 0.156 0.000 3.141 34 G HA2 0.428 4.394 3.960 0.010 0.000 0.218 34 G HA3 0.428 4.394 3.960 0.010 0.000 0.218 34 G C 0.361 175.397 174.900 0.228 0.000 1.170 34 G CA 0.156 45.387 45.100 0.219 0.000 0.769 34 G HN 0.807 nan 8.290 nan 0.000 0.546 35 S N -2.217 113.577 115.700 0.157 0.000 2.752 35 S HA 0.634 5.110 4.470 0.010 0.000 0.284 35 S C -0.089 174.558 174.600 0.079 0.000 1.189 35 S CA -0.101 58.178 58.200 0.132 0.000 0.835 35 S CB 1.601 64.989 63.200 0.313 0.000 1.192 35 S HN -0.049 nan 8.310 nan 0.000 0.506 36 S N 0.050 115.796 115.700 0.076 0.000 2.893 36 S HA 0.389 4.865 4.470 0.010 0.000 0.258 36 S C -0.635 174.047 174.600 0.137 0.000 1.034 36 S CA -0.419 57.823 58.200 0.069 0.000 1.167 36 S CB -0.273 62.934 63.200 0.011 0.000 1.137 36 S HN 0.667 nan 8.310 nan 0.000 0.650 37 N N 1.318 120.139 118.700 0.201 0.000 2.430 37 N HA 0.451 5.197 4.740 0.010 0.000 0.292 37 N C -1.250 174.468 175.510 0.347 0.000 1.051 37 N CA -0.387 52.830 53.050 0.277 0.000 0.917 37 N CB 0.961 39.659 38.487 0.352 0.000 1.164 37 N HN 0.284 nan 8.380 nan 0.000 0.484 38 F N 2.115 122.142 119.950 0.128 0.000 2.404 38 F HA 0.642 5.174 4.527 0.010 0.000 0.358 38 F C -0.352 175.450 175.800 0.004 0.000 1.120 38 F CA -0.661 57.368 58.000 0.049 0.000 1.144 38 F CB 0.362 39.383 39.000 0.035 0.000 1.133 38 F HN 0.448 nan 8.300 nan 0.000 0.495 39 A N 5.988 128.673 122.820 -0.224 0.000 2.486 39 A HA 0.724 5.050 4.320 0.010 0.000 0.300 39 A C -1.470 175.850 177.584 -0.441 0.000 1.048 39 A CA -0.532 51.191 52.037 -0.524 0.000 0.696 39 A CB 1.686 20.135 19.000 -0.918 0.000 1.278 39 A HN 0.961 nan 8.150 nan 0.000 0.405 40 V N -0.404 119.266 119.914 -0.406 0.000 2.925 40 V HA 0.919 5.045 4.120 0.010 0.000 0.311 40 V C 0.403 176.504 176.094 0.012 0.000 1.104 40 V CA -0.252 61.965 62.300 -0.138 0.000 0.954 40 V CB 1.278 32.974 31.823 -0.212 0.000 1.022 40 V HN 1.796 nan 8.190 nan 0.000 0.427 41 G N 1.889 110.802 108.800 0.188 0.000 2.225 41 G HA2 0.492 4.458 3.960 0.010 0.000 0.245 41 G HA3 0.492 4.458 3.960 0.010 0.000 0.245 41 G C 0.528 175.513 174.900 0.142 0.000 1.249 41 G CA 0.254 45.438 45.100 0.140 0.000 0.919 41 G HN 2.023 nan 8.290 nan 0.000 0.486 42 A N 1.558 124.424 122.820 0.077 0.000 2.605 42 A HA 0.784 5.110 4.320 0.010 0.000 0.292 42 A C 0.627 178.150 177.584 -0.101 0.000 1.055 42 A CA 0.712 52.824 52.037 0.125 0.000 0.969 42 A CB 0.156 19.201 19.000 0.075 0.000 1.236 42 A HN 1.939 nan 8.150 nan 0.000 0.534 43 A N 0.057 122.617 122.820 -0.433 0.000 2.604 43 A HA 0.754 5.080 4.320 0.010 0.000 0.295 43 A C -3.320 173.722 177.584 -0.903 0.000 1.067 43 A CA -1.375 50.238 52.037 -0.708 0.000 0.683 43 A CB 0.602 19.435 19.000 -0.278 0.000 1.281 43 A HN 0.022 nan 8.150 nan 0.000 0.407 44 P HA 0.244 nan 4.420 nan 0.000 0.266 44 P C -0.731 176.438 177.300 -0.220 0.000 1.193 44 P CA 0.661 63.467 63.100 -0.490 0.000 0.770 44 P CB 0.199 31.746 31.700 -0.255 0.000 0.836 45 H N 2.464 121.379 119.070 -0.259 0.000 3.079 45 H HA 0.201 4.763 4.556 0.010 0.000 0.356 45 H C -2.287 172.902 175.328 -0.231 0.000 1.221 45 H CA -1.708 54.199 56.048 -0.235 0.000 1.185 45 H CB 1.884 31.500 29.762 -0.243 0.000 1.882 45 H HN 0.122 nan 8.280 nan 0.000 0.543 46 P HA -0.029 nan 4.420 nan 0.000 0.219 46 P C 0.876 178.183 177.300 0.011 0.000 1.146 46 P CA 1.302 64.190 63.100 -0.353 0.000 0.808 46 P CB -0.009 31.313 31.700 -0.631 0.000 0.779 47 F N -2.074 117.992 119.950 0.192 0.000 2.727 47 F HA 0.190 4.723 4.527 0.009 0.000 0.302 47 F C 0.906 176.537 175.800 -0.281 0.000 1.097 47 F CA -0.647 57.344 58.000 -0.016 0.000 1.330 47 F CB 0.229 39.244 39.000 0.025 0.000 1.084 47 F HN -0.236 nan 8.300 nan 0.000 0.578 48 L N 0.356 121.523 121.223 -0.094 0.000 2.265 48 L HA 0.216 4.562 4.340 0.010 0.000 0.288 48 L C 0.969 177.782 176.870 -0.096 0.000 1.058 48 L CA -0.258 54.415 54.840 -0.278 0.000 0.809 48 L CB 1.032 42.897 42.059 -0.323 0.000 1.179 48 L HN 0.197 nan 8.230 nan 0.000 0.429 49 H N 3.003 122.027 119.070 -0.076 0.000 2.428 49 H HA 0.011 4.573 4.556 0.010 0.000 0.296 49 H C 0.295 175.612 175.328 -0.020 0.000 1.062 49 H CA 0.513 56.535 56.048 -0.043 0.000 1.350 49 H CB 0.275 29.999 29.762 -0.064 0.000 1.403 49 H HN 0.521 nan 8.280 nan 0.000 0.533 50 R N -0.735 119.821 120.500 0.094 0.000 2.733 50 R HA 0.355 4.701 4.340 0.010 0.000 0.272 50 R C -1.933 174.425 176.300 0.097 0.000 1.029 50 R CA -1.076 55.050 56.100 0.042 0.000 0.888 50 R CB 1.469 31.762 30.300 -0.012 0.000 1.251 50 R HN 0.111 nan 8.270 nan 0.000 0.464 51 Y N -2.361 117.922 120.300 -0.029 0.000 2.656 51 Y HA 0.475 5.031 4.550 0.010 0.000 0.334 51 Y C -1.592 174.342 175.900 0.057 0.000 1.179 51 Y CA -1.697 56.393 58.100 -0.016 0.000 1.050 51 Y CB 0.664 39.091 38.460 -0.055 0.000 1.308 51 Y HN 0.603 nan 8.280 nan 0.000 0.456 52 Y N 2.897 123.243 120.300 0.076 0.000 2.569 52 Y HA 0.288 4.844 4.550 0.010 0.000 0.332 52 Y C -0.537 175.367 175.900 0.005 0.000 1.120 52 Y CA -0.462 57.630 58.100 -0.013 0.000 1.416 52 Y CB 0.726 39.174 38.460 -0.020 0.000 1.210 52 Y HN 0.705 nan 8.280 nan 0.000 0.528 53 Q N 7.213 126.905 119.800 -0.179 0.000 2.462 53 Q HA 0.287 4.633 4.340 0.010 0.000 0.247 53 Q C 0.871 176.564 176.000 -0.512 0.000 1.044 53 Q CA -0.450 55.167 55.803 -0.310 0.000 0.803 53 Q CB 1.067 29.662 28.738 -0.240 0.000 1.190 53 Q HN 0.796 nan 8.270 nan 0.000 0.507 54 R N 1.001 121.002 120.500 -0.832 0.000 2.120 54 R HA -0.187 4.159 4.340 0.010 0.000 0.234 54 R C 2.032 178.016 176.300 -0.526 0.000 1.123 54 R CA 1.350 56.839 56.100 -1.018 0.000 0.975 54 R CB 0.153 29.586 30.300 -1.446 0.000 0.866 54 R HN 0.618 nan 8.270 nan 0.000 0.446 55 Q N 0.769 120.359 119.800 -0.349 0.000 2.181 55 Q HA -0.167 4.179 4.340 0.010 0.000 0.205 55 Q C 1.658 177.595 176.000 -0.105 0.000 0.980 55 Q CA 1.419 57.117 55.803 -0.175 0.000 0.862 55 Q CB -0.281 28.382 28.738 -0.126 0.000 0.905 55 Q HN 0.426 nan 8.270 nan 0.000 0.429 56 L N 1.046 122.200 121.223 -0.116 0.000 2.592 56 L HA 0.204 4.550 4.340 0.010 0.000 0.227 56 L C 0.889 177.753 176.870 -0.010 0.000 1.127 56 L CA -0.163 54.644 54.840 -0.055 0.000 0.884 56 L CB 0.307 42.329 42.059 -0.062 0.000 1.065 56 L HN 0.003 nan 8.230 nan 0.000 0.457 57 S N -0.588 115.114 115.700 0.004 0.000 2.456 57 S HA 0.207 4.683 4.470 0.010 0.000 0.316 57 S C 1.124 175.793 174.600 0.114 0.000 1.089 57 S CA -0.457 57.795 58.200 0.087 0.000 1.101 57 S CB 1.431 64.738 63.200 0.179 0.000 0.995 57 S HN 0.281 nan 8.310 nan 0.000 0.468 58 S N 2.901 118.657 115.700 0.093 0.000 2.489 58 S HA -0.061 4.415 4.470 0.010 0.000 0.228 58 S C 1.370 176.028 174.600 0.097 0.000 0.995 58 S CA 0.948 59.198 58.200 0.083 0.000 0.934 58 S CB -0.662 62.571 63.200 0.055 0.000 0.771 58 S HN 0.852 nan 8.310 nan 0.000 0.522 59 T N -2.155 112.471 114.554 0.120 0.000 3.086 59 T HA 0.223 4.579 4.350 0.010 0.000 0.250 59 T C 0.254 175.040 174.700 0.144 0.000 1.074 59 T CA -0.589 61.576 62.100 0.108 0.000 0.988 59 T CB -0.727 68.198 68.868 0.095 0.000 0.988 59 T HN 0.428 nan 8.240 nan 0.000 0.530 60 Y N 3.360 123.706 120.300 0.078 0.000 2.610 60 Y HA 0.347 4.903 4.550 0.010 0.000 0.332 60 Y C 0.121 176.058 175.900 0.061 0.000 1.201 60 Y CA -0.874 57.281 58.100 0.091 0.000 1.465 60 Y CB 0.372 38.870 38.460 0.064 0.000 1.283 60 Y HN 0.065 nan 8.280 nan 0.000 0.563 61 R N 4.771 124.823 120.500 -0.745 0.000 2.513 61 R HA 0.186 4.532 4.340 0.010 0.000 0.301 61 R C -1.463 174.270 176.300 -0.944 0.000 0.968 61 R CA -1.084 54.605 56.100 -0.686 0.000 0.872 61 R CB 1.274 31.411 30.300 -0.271 0.000 1.177 61 R HN 0.637 nan 8.270 nan 0.000 0.444 62 D N 3.002 122.976 120.400 -0.710 0.000 2.308 62 D HA 0.073 4.719 4.640 0.010 0.000 0.251 62 D C 0.590 176.816 176.300 -0.124 0.000 1.127 62 D CA -0.109 53.718 54.000 -0.289 0.000 0.876 62 D CB 1.217 42.008 40.800 -0.015 0.000 1.176 62 D HN 0.488 nan 8.370 nan 0.000 0.446 63 L N 3.529 124.728 121.223 -0.040 0.000 2.592 63 L HA 0.199 4.545 4.340 0.010 0.000 0.227 63 L C 0.827 177.708 176.870 0.017 0.000 1.127 63 L CA -0.117 54.718 54.840 -0.009 0.000 0.884 63 L CB -0.111 41.957 42.059 0.016 0.000 1.065 63 L HN 0.461 nan 8.230 nan 0.000 0.457 64 R N 0.886 121.405 120.500 0.033 0.000 3.333 64 R HA -0.198 4.148 4.340 0.010 0.000 0.256 64 R C -0.128 176.198 176.300 0.043 0.000 1.010 64 R CA 0.618 56.742 56.100 0.040 0.000 0.680 64 R CB -1.631 28.684 30.300 0.025 0.000 1.102 64 R HN 0.267 nan 8.270 nan 0.000 0.440 65 K N -0.364 120.070 120.400 0.057 0.000 2.557 65 K HA 0.446 4.772 4.320 0.010 0.000 0.257 65 K C -0.117 176.531 176.600 0.080 0.000 0.933 65 K CA -0.079 56.243 56.287 0.059 0.000 0.820 65 K CB 1.826 34.356 32.500 0.051 0.000 1.330 65 K HN 0.160 nan 8.250 nan 0.000 0.432 66 G N 1.087 109.939 108.800 0.085 0.000 2.547 66 G HA2 0.641 4.607 3.960 0.010 0.000 0.291 66 G HA3 0.641 4.607 3.960 0.010 0.000 0.291 66 G C -1.193 173.786 174.900 0.132 0.000 1.211 66 G CA -0.443 44.724 45.100 0.112 0.000 0.950 66 G HN 0.486 nan 8.290 nan 0.000 0.504 67 V N -0.166 119.856 119.914 0.181 0.000 3.167 67 V HA 0.727 4.853 4.120 0.010 0.000 0.293 67 V C -1.968 174.248 176.094 0.203 0.000 1.379 67 V CA -0.932 61.461 62.300 0.155 0.000 1.019 67 V CB 1.712 33.643 31.823 0.180 0.000 1.115 67 V HN 1.275 nan 8.190 nan 0.000 0.442 68 Y N 3.134 123.336 120.300 -0.162 0.000 2.571 68 Y HA 0.913 5.469 4.550 0.009 0.000 0.341 68 Y C -1.651 173.805 175.900 -0.739 0.000 1.076 68 Y CA -1.261 56.590 58.100 -0.416 0.000 1.029 68 Y CB 2.146 40.455 38.460 -0.253 0.000 1.308 68 Y HN 0.423 nan 8.280 nan 0.000 0.461 69 V N 3.663 122.856 119.914 -1.202 0.000 2.524 69 V HA 0.500 4.626 4.120 0.010 0.000 0.297 69 V C -2.685 172.811 176.094 -0.998 0.000 1.035 69 V CA -1.650 59.901 62.300 -1.247 0.000 0.867 69 V CB 2.211 33.056 31.823 -1.630 0.000 1.004 69 V HN 0.691 nan 8.190 nan 0.000 0.426 70 P HA 0.456 nan 4.420 nan 0.000 0.300 70 P C -1.232 175.839 177.300 -0.382 0.000 1.356 70 P CA -0.327 62.559 63.100 -0.356 0.000 0.823 70 P CB 0.914 32.539 31.700 -0.124 0.000 0.934 71 Y N 0.607 120.866 120.300 -0.068 0.000 2.378 71 Y HA 0.201 4.757 4.550 0.009 0.000 0.351 71 Y C 2.524 178.432 175.900 0.014 0.000 1.351 71 Y CA -0.121 57.979 58.100 -0.001 0.000 1.616 71 Y CB -0.541 37.961 38.460 0.070 0.000 1.622 71 Y HN 0.202 nan 8.280 nan 0.000 0.568 72 T N -0.283 114.399 114.554 0.213 0.000 2.746 72 T HA -0.109 4.247 4.350 0.010 0.000 0.267 72 T C 0.019 174.783 174.700 0.107 0.000 1.039 72 T CA 1.342 63.507 62.100 0.108 0.000 1.142 72 T CB -0.201 68.707 68.868 0.067 0.000 0.866 72 T HN 0.396 nan 8.240 nan 0.000 0.444 73 Q N -0.512 119.377 119.800 0.148 0.000 2.323 73 Q HA 0.529 4.875 4.340 0.010 0.000 0.271 73 Q C -0.365 175.765 176.000 0.218 0.000 1.048 73 Q CA -0.626 55.261 55.803 0.139 0.000 0.792 73 Q CB 2.534 31.331 28.738 0.097 0.000 1.280 73 Q HN 0.434 nan 8.270 nan 0.000 0.441 74 G N 2.164 111.096 108.800 0.219 0.000 2.692 74 G HA2 -0.123 3.843 3.960 0.010 0.000 0.686 74 G HA3 -0.123 3.843 3.960 0.010 0.000 0.686 74 G C -1.187 173.905 174.900 0.321 0.000 1.243 74 G CA -0.547 44.739 45.100 0.309 0.000 0.782 74 G HN 0.639 nan 8.290 nan 0.000 0.625 75 K N -0.152 120.382 120.400 0.223 0.000 2.579 75 K HA 0.820 5.146 4.320 0.010 0.000 0.284 75 K C -0.455 176.117 176.600 -0.046 0.000 0.990 75 K CA -1.160 55.115 56.287 -0.021 0.000 0.880 75 K CB 1.980 34.435 32.500 -0.076 0.000 1.488 75 K HN 1.420 nan 8.250 nan 0.000 0.425 76 W N 0.443 121.632 121.300 -0.184 0.000 3.047 76 W HA 0.571 5.238 4.660 0.011 0.000 0.341 76 W C -1.459 175.015 176.519 -0.075 0.000 1.225 76 W CA -0.769 56.459 57.345 -0.195 0.000 1.150 76 W CB 1.145 30.339 29.460 -0.443 0.000 1.470 76 W HN 0.905 nan 8.180 nan 0.000 0.578 77 E N 0.948 121.405 120.200 0.428 0.000 2.393 77 E HA 0.838 5.194 4.350 0.010 0.000 0.273 77 E C -0.556 176.295 176.600 0.419 0.000 0.918 77 E CA -0.850 55.787 56.400 0.396 0.000 0.773 77 E CB 2.548 32.351 29.700 0.173 0.000 1.275 77 E HN 0.805 nan 8.360 nan 0.000 0.451 78 G N 0.866 109.885 108.800 0.365 0.000 2.500 78 G HA2 0.343 4.309 3.960 0.010 0.000 0.299 78 G HA3 0.343 4.309 3.960 0.010 0.000 0.299 78 G C -1.579 173.432 174.900 0.184 0.000 1.242 78 G CA -0.804 44.428 45.100 0.219 0.000 0.859 78 G HN 0.518 nan 8.290 nan 0.000 0.481 79 E N -0.053 120.229 120.200 0.136 0.000 2.210 79 E HA 0.538 4.894 4.350 0.010 0.000 0.266 79 E C -0.679 176.006 176.600 0.141 0.000 0.883 79 E CA -0.599 55.878 56.400 0.129 0.000 0.761 79 E CB 2.756 32.522 29.700 0.110 0.000 1.156 79 E HN 0.314 nan 8.360 nan 0.000 0.412 80 L N 1.957 123.261 121.223 0.135 0.000 2.395 80 L HA 0.670 5.016 4.340 0.010 0.000 0.269 80 L C 0.657 177.608 176.870 0.134 0.000 1.133 80 L CA -0.023 54.893 54.840 0.128 0.000 0.812 80 L CB 0.931 43.051 42.059 0.102 0.000 1.125 80 L HN 0.732 nan 8.230 nan 0.000 0.452 81 G N 0.164 109.046 108.800 0.136 0.000 2.550 81 G HA2 0.557 4.523 3.960 0.010 0.000 0.293 81 G HA3 0.557 4.523 3.960 0.010 0.000 0.293 81 G C -1.262 173.689 174.900 0.085 0.000 1.402 81 G CA -0.154 44.999 45.100 0.089 0.000 0.784 81 G HN 0.583 nan 8.290 nan 0.000 0.482 82 T N -1.968 112.590 114.554 0.007 0.000 2.916 82 T HA 0.806 5.162 4.350 0.010 0.000 0.292 82 T C -1.305 173.463 174.700 0.114 0.000 1.064 82 T CA -0.596 61.546 62.100 0.069 0.000 1.011 82 T CB 2.918 71.804 68.868 0.029 0.000 1.152 82 T HN 0.674 nan 8.240 nan 0.000 0.510 83 D N -0.424 120.067 120.400 0.152 0.000 2.738 83 D HA 0.323 4.969 4.640 0.010 0.000 0.308 83 D C -1.194 175.192 176.300 0.143 0.000 1.311 83 D CA -0.637 53.469 54.000 0.176 0.000 0.799 83 D CB 1.568 42.539 40.800 0.284 0.000 1.332 83 D HN 0.677 nan 8.370 nan 0.000 0.441 84 L N 1.039 122.338 121.223 0.126 0.000 2.305 84 L HA 0.573 4.919 4.340 0.010 0.000 0.281 84 L C -0.272 176.665 176.870 0.111 0.000 1.085 84 L CA -0.708 54.194 54.840 0.103 0.000 0.813 84 L CB 1.344 43.450 42.059 0.078 0.000 1.157 84 L HN 0.090 nan 8.230 nan 0.000 0.436 85 V N 2.151 122.144 119.914 0.131 0.000 2.709 85 V HA 0.539 4.665 4.120 0.010 0.000 0.308 85 V C -0.293 175.868 176.094 0.111 0.000 1.062 85 V CA -0.406 61.977 62.300 0.138 0.000 0.901 85 V CB 2.098 34.060 31.823 0.233 0.000 1.003 85 V HN 0.844 nan 8.190 nan 0.000 0.425 86 S N 3.984 119.716 115.700 0.053 0.000 2.632 86 S HA 0.746 5.222 4.470 0.010 0.000 0.289 86 S C -0.813 173.784 174.600 -0.006 0.000 1.115 86 S CA -0.598 57.623 58.200 0.035 0.000 0.889 86 S CB 2.040 65.251 63.200 0.017 0.000 1.116 86 S HN 0.556 nan 8.310 nan 0.000 0.486 87 I N 2.618 123.186 120.570 -0.002 0.000 2.437 87 I HA 0.280 4.456 4.170 0.010 0.000 0.279 87 I C -2.070 174.021 176.117 -0.043 0.000 1.028 87 I CA -2.201 59.086 61.300 -0.022 0.000 1.142 87 I CB 1.930 39.931 38.000 0.001 0.000 1.266 87 I HN 0.388 nan 8.210 nan 0.000 0.461 88 P HA -0.161 nan 4.420 nan 0.000 0.215 88 P C 0.460 177.545 177.300 -0.359 0.000 1.157 88 P CA 1.490 64.441 63.100 -0.248 0.000 0.868 88 P CB 0.081 31.580 31.700 -0.335 0.000 0.788 89 H N -0.687 118.402 119.070 0.031 0.000 2.498 89 H HA 0.548 5.110 4.556 0.010 0.000 0.239 89 H C 0.955 176.305 175.328 0.037 0.000 1.586 89 H CA 0.068 56.136 56.048 0.034 0.000 1.164 89 H CB -0.297 29.485 29.762 0.034 0.000 1.597 89 H HN 0.122 nan 8.280 nan 0.000 0.516 90 G N 1.004 109.852 108.800 0.080 0.000 2.947 90 G HA2 0.307 4.273 3.960 0.010 0.000 0.293 90 G HA3 0.307 4.273 3.960 0.010 0.000 0.293 90 G C -2.753 172.185 174.900 0.063 0.000 1.243 90 G CA -1.149 44.000 45.100 0.081 0.000 0.802 90 G HN -0.016 nan 8.290 nan 0.000 0.560 91 P HA 0.142 nan 4.420 nan 0.000 0.272 91 P C -0.676 176.641 177.300 0.028 0.000 1.230 91 P CA -0.281 62.847 63.100 0.047 0.000 0.788 91 P CB 0.810 32.535 31.700 0.041 0.000 0.949 92 N N 1.256 119.970 118.700 0.024 0.000 3.245 92 N HA 0.224 4.970 4.740 0.010 0.000 0.296 92 N C -0.628 174.888 175.510 0.009 0.000 1.254 92 N CA -0.265 52.794 53.050 0.014 0.000 1.190 92 N CB -1.004 37.493 38.487 0.017 0.000 1.460 92 N HN 0.211 nan 8.380 nan 0.000 0.538 93 V N -1.754 118.163 119.914 0.005 0.000 3.130 93 V HA 0.736 4.862 4.120 0.010 0.000 0.310 93 V C -0.145 175.951 176.094 0.003 0.000 1.158 93 V CA -0.795 61.501 62.300 -0.006 0.000 1.029 93 V CB 1.836 33.641 31.823 -0.031 0.000 1.057 93 V HN 0.098 nan 8.190 nan 0.000 0.436 94 T N 2.153 116.705 114.554 -0.003 0.000 2.848 94 T HA 0.751 5.107 4.350 0.010 0.000 0.285 94 T C -0.527 174.172 174.700 -0.002 0.000 0.995 94 T CA -0.313 61.796 62.100 0.015 0.000 0.970 94 T CB 1.440 70.319 68.868 0.019 0.000 0.976 94 T HN 1.600 nan 8.240 nan 0.000 0.441 95 V N 1.399 121.324 119.914 0.020 0.000 2.823 95 V HA 0.741 4.867 4.120 0.010 0.000 0.312 95 V C -0.386 175.732 176.094 0.039 0.000 1.072 95 V CA -1.519 60.771 62.300 -0.017 0.000 0.937 95 V CB 1.912 33.664 31.823 -0.119 0.000 1.013 95 V HN 0.842 nan 8.190 nan 0.000 0.430 96 R N 2.575 123.085 120.500 0.017 0.000 2.216 96 R HA 0.757 5.103 4.340 0.010 0.000 0.332 96 R C -0.208 176.132 176.300 0.066 0.000 1.056 96 R CA 0.482 56.612 56.100 0.051 0.000 0.901 96 R CB 0.667 30.983 30.300 0.026 0.000 1.039 96 R HN 1.255 nan 8.270 nan 0.000 0.456 97 A N 4.264 127.172 122.820 0.148 0.000 2.413 97 A HA 0.421 4.747 4.320 0.010 0.000 0.307 97 A C -1.006 176.711 177.584 0.222 0.000 1.087 97 A CA -1.091 51.071 52.037 0.208 0.000 0.750 97 A CB 1.227 20.473 19.000 0.410 0.000 1.296 97 A HN 0.787 nan 8.150 nan 0.000 0.423 98 N N 0.514 119.339 118.700 0.209 0.000 2.458 98 N HA 0.306 5.052 4.740 0.010 0.000 0.258 98 N C -0.806 174.841 175.510 0.228 0.000 1.219 98 N CA 0.776 53.938 53.050 0.187 0.000 0.902 98 N CB 0.420 39.002 38.487 0.159 0.000 1.076 98 N HN 0.521 nan 8.380 nan 0.000 0.455 99 I N 0.705 121.342 120.570 0.111 0.000 2.534 99 I HA 0.301 4.477 4.170 0.010 0.000 0.288 99 I C -0.326 175.775 176.117 -0.026 0.000 1.077 99 I CA -1.045 60.209 61.300 -0.075 0.000 1.051 99 I CB 1.938 39.838 38.000 -0.168 0.000 1.234 99 I HN 0.361 nan 8.210 nan 0.000 0.425 100 A N 4.976 127.729 122.820 -0.112 0.000 2.310 100 A HA 0.732 5.058 4.320 0.010 0.000 0.300 100 A C 0.370 177.849 177.584 -0.174 0.000 1.269 100 A CA -0.388 51.603 52.037 -0.075 0.000 0.909 100 A CB 0.386 19.349 19.000 -0.062 0.000 1.144 100 A HN 0.819 nan 8.150 nan 0.000 0.540 101 A N 4.086 126.901 122.820 -0.008 0.000 2.410 101 A HA 0.501 4.827 4.320 0.010 0.000 0.292 101 A C 0.151 177.712 177.584 -0.039 0.000 1.232 101 A CA -0.248 51.803 52.037 0.023 0.000 0.893 101 A CB -0.471 18.578 19.000 0.081 0.000 1.131 101 A HN 0.769 nan 8.150 nan 0.000 0.530 102 I N 3.595 124.096 120.570 -0.115 0.000 2.436 102 I HA 0.060 4.236 4.170 0.010 0.000 0.289 102 I C 1.532 177.673 176.117 0.039 0.000 1.083 102 I CA 0.296 61.550 61.300 -0.078 0.000 1.372 102 I CB 1.074 38.986 38.000 -0.148 0.000 1.408 102 I HN 0.857 nan 8.210 nan 0.000 0.516 103 T N 1.194 115.793 114.554 0.075 0.000 3.000 103 T HA 0.288 4.644 4.350 0.010 0.000 0.248 103 T C 0.540 175.289 174.700 0.082 0.000 1.034 103 T CA -0.068 62.061 62.100 0.049 0.000 1.060 103 T CB 0.346 69.237 68.868 0.038 0.000 0.983 103 T HN 0.534 nan 8.240 nan 0.000 0.482 104 E N 0.838 121.119 120.200 0.136 0.000 2.383 104 E HA 0.612 4.968 4.350 0.010 0.000 0.275 104 E C -1.372 175.352 176.600 0.208 0.000 0.918 104 E CA -0.834 55.657 56.400 0.153 0.000 0.764 104 E CB 2.501 32.262 29.700 0.102 0.000 1.252 104 E HN 0.393 nan 8.360 nan 0.000 0.449 105 S N 0.831 116.668 115.700 0.229 0.000 2.596 105 S HA 0.608 5.084 4.470 0.010 0.000 0.270 105 S C -1.626 173.103 174.600 0.215 0.000 1.155 105 S CA -0.987 57.347 58.200 0.223 0.000 0.827 105 S CB 2.189 65.514 63.200 0.208 0.000 1.130 105 S HN 0.447 nan 8.310 nan 0.000 0.467 106 D N 0.297 120.816 120.400 0.198 0.000 2.575 106 D HA 0.388 5.034 4.640 0.010 0.000 0.250 106 D C -0.897 175.532 176.300 0.216 0.000 1.279 106 D CA -0.361 53.749 54.000 0.183 0.000 0.925 106 D CB 0.731 41.603 40.800 0.120 0.000 1.261 106 D HN 0.724 nan 8.370 nan 0.000 0.567 107 K N 2.157 122.699 120.400 0.237 0.000 3.071 107 K HA -0.252 4.074 4.320 0.010 0.000 0.265 107 K C 0.045 176.802 176.600 0.262 0.000 1.060 107 K CA 0.528 56.953 56.287 0.230 0.000 0.767 107 K CB -1.301 31.305 32.500 0.176 0.000 1.241 107 K HN 0.430 nan 8.250 nan 0.000 0.486 108 F N 0.180 120.168 119.950 0.063 0.000 2.389 108 F HA 0.277 4.810 4.527 0.009 0.000 0.275 108 F C 0.725 176.493 175.800 -0.053 0.000 1.009 108 F CA 0.036 58.022 58.000 -0.025 0.000 1.187 108 F CB 0.231 39.128 39.000 -0.172 0.000 1.139 108 F HN -0.048 nan 8.300 nan 0.000 0.613 109 F N 1.774 121.718 119.950 -0.010 0.000 2.496 109 F HA 0.276 4.810 4.527 0.011 0.000 0.344 109 F C 0.090 175.786 175.800 -0.173 0.000 1.155 109 F CA -0.062 57.726 58.000 -0.353 0.000 1.302 109 F CB 0.245 39.026 39.000 -0.365 0.000 1.159 109 F HN -0.247 nan 8.300 nan 0.000 0.595 110 I N 1.863 122.266 120.570 -0.279 0.000 2.433 110 I HA 0.161 4.337 4.170 0.010 0.000 0.292 110 I C -0.238 175.484 176.117 -0.659 0.000 1.001 110 I CA -1.088 59.994 61.300 -0.363 0.000 1.119 110 I CB 1.572 39.375 38.000 -0.329 0.000 1.289 110 I HN 0.501 nan 8.210 nan 0.000 0.438 111 N N 3.942 121.955 118.700 -1.145 0.000 2.412 111 N HA 0.041 4.787 4.740 0.010 0.000 0.258 111 N C 1.017 176.185 175.510 -0.570 0.000 1.236 111 N CA 1.690 53.936 53.050 -1.340 0.000 0.882 111 N CB 0.704 38.485 38.487 -1.177 0.000 1.066 111 N HN 0.886 nan 8.380 nan 0.000 0.465 112 G N 1.534 110.107 108.800 -0.378 0.000 2.184 112 G HA2 -0.278 3.688 3.960 0.010 0.000 0.264 112 G HA3 -0.278 3.688 3.960 0.010 0.000 0.264 112 G C 0.246 175.015 174.900 -0.219 0.000 0.975 112 G CA 0.712 45.700 45.100 -0.186 0.000 0.642 112 G HN 0.899 nan 8.290 nan 0.000 0.536 113 S N -0.503 114.955 115.700 -0.403 0.000 2.580 113 S HA 0.374 4.850 4.470 0.010 0.000 0.274 113 S C 1.164 175.456 174.600 -0.515 0.000 1.329 113 S CA 0.440 58.351 58.200 -0.482 0.000 1.036 113 S CB 0.833 63.530 63.200 -0.838 0.000 0.919 113 S HN 0.399 nan 8.310 nan 0.000 0.515 114 N N 3.130 121.616 118.700 -0.358 0.000 2.230 114 N HA 0.131 4.877 4.740 0.010 0.000 0.202 114 N C -0.269 174.942 175.510 -0.498 0.000 1.119 114 N CA -0.311 52.568 53.050 -0.286 0.000 0.851 114 N CB 0.214 38.641 38.487 -0.099 0.000 0.990 114 N HN 0.754 nan 8.380 nan 0.000 0.497 115 W N 0.128 121.129 121.300 -0.498 0.000 2.578 115 W HA 0.475 5.141 4.660 0.009 0.000 0.346 115 W C -0.560 175.850 176.519 -0.181 0.000 1.075 115 W CA -0.582 56.519 57.345 -0.407 0.000 1.233 115 W CB 0.653 29.931 29.460 -0.303 0.000 1.358 115 W HN -0.135 nan 8.180 nan 0.000 0.574 116 E N 1.237 121.596 120.200 0.265 0.000 2.630 116 E HA 0.360 4.716 4.350 0.010 0.000 0.218 116 E C 0.472 177.334 176.600 0.437 0.000 0.977 116 E CA 0.002 56.505 56.400 0.170 0.000 1.038 116 E CB 1.382 31.089 29.700 0.011 0.000 1.051 116 E HN 0.673 nan 8.360 nan 0.000 0.487 117 G N 0.119 109.265 108.800 0.576 0.000 2.488 117 G HA2 0.572 4.538 3.960 0.010 0.000 0.301 117 G HA3 0.572 4.538 3.960 0.010 0.000 0.301 117 G C -1.845 173.211 174.900 0.260 0.000 1.339 117 G CA -0.704 44.641 45.100 0.409 0.000 0.803 117 G HN 0.058 nan 8.290 nan 0.000 0.482 118 I N -0.560 120.135 120.570 0.208 0.000 2.722 118 I HA 0.689 4.865 4.170 0.010 0.000 0.295 118 I C -1.735 174.519 176.117 0.228 0.000 1.161 118 I CA -1.214 60.158 61.300 0.121 0.000 1.032 118 I CB 2.169 40.294 38.000 0.207 0.000 1.244 118 I HN 0.511 nan 8.210 nan 0.000 0.421 119 L N 7.630 128.903 121.223 0.084 0.000 2.301 119 L HA 0.656 5.002 4.340 0.010 0.000 0.278 119 L C -0.024 176.849 176.870 0.004 0.000 1.022 119 L CA -0.051 54.799 54.840 0.017 0.000 0.854 119 L CB 0.985 42.891 42.059 -0.255 0.000 1.226 119 L HN 0.642 nan 8.230 nan 0.000 0.429 120 G N 5.044 113.913 108.800 0.114 0.000 2.360 120 G HA2 0.359 4.325 3.960 0.010 0.000 0.279 120 G HA3 0.359 4.325 3.960 0.010 0.000 0.279 120 G C 0.466 175.388 174.900 0.037 0.000 1.189 120 G CA -0.366 44.792 45.100 0.097 0.000 0.941 120 G HN 0.739 nan 8.290 nan 0.000 0.445 121 L N 1.952 123.154 121.223 -0.035 0.000 2.607 121 L HA 0.251 4.597 4.340 0.010 0.000 0.228 121 L C 1.917 178.791 176.870 0.007 0.000 1.123 121 L CA -0.082 54.697 54.840 -0.101 0.000 0.890 121 L CB -0.045 41.762 42.059 -0.420 0.000 1.103 121 L HN 0.593 nan 8.230 nan 0.000 0.468 122 A N -0.895 121.910 122.820 -0.026 0.000 2.336 122 A HA 0.410 4.736 4.320 0.010 0.000 0.278 122 A C -0.660 176.729 177.584 -0.326 0.000 1.371 122 A CA -0.147 51.695 52.037 -0.325 0.000 0.842 122 A CB 0.036 18.908 19.000 -0.213 0.000 1.363 122 A HN 0.077 nan 8.150 nan 0.000 0.517 123 Y N -1.941 118.255 120.300 -0.174 0.000 2.374 123 Y HA 0.436 4.992 4.550 0.010 0.000 0.322 123 Y C 1.623 177.507 175.900 -0.027 0.000 1.275 123 Y CA 0.216 58.280 58.100 -0.060 0.000 1.307 123 Y CB 0.972 39.402 38.460 -0.050 0.000 1.282 123 Y HN 0.636 nan 8.280 nan 0.000 0.509 124 A N 0.317 123.254 122.820 0.194 0.000 2.070 124 A HA -0.187 4.139 4.320 0.010 0.000 0.220 124 A C 1.928 179.556 177.584 0.073 0.000 1.159 124 A CA 1.731 53.832 52.037 0.106 0.000 0.656 124 A CB -0.700 18.358 19.000 0.097 0.000 0.800 124 A HN 0.962 nan 8.150 nan 0.000 0.453 125 E N -0.067 120.192 120.200 0.098 0.000 2.160 125 E HA -0.178 4.178 4.350 0.010 0.000 0.195 125 E C 1.430 178.061 176.600 0.052 0.000 0.991 125 E CA 1.488 57.934 56.400 0.077 0.000 0.810 125 E CB -0.194 29.576 29.700 0.117 0.000 0.742 125 E HN 0.865 nan 8.360 nan 0.000 0.466 126 I N -2.895 117.672 120.570 -0.005 0.000 3.914 126 I HA 0.401 4.577 4.170 0.010 0.000 0.333 126 I C 0.359 176.414 176.117 -0.103 0.000 1.449 126 I CA -0.661 60.574 61.300 -0.108 0.000 1.135 126 I CB 0.500 38.277 38.000 -0.371 0.000 1.073 126 I HN -0.147 nan 8.210 nan 0.000 0.401 127 A N 2.058 124.852 122.820 -0.043 0.000 2.425 127 A HA 0.539 4.865 4.320 0.010 0.000 0.249 127 A C 0.188 177.728 177.584 -0.072 0.000 1.084 127 A CA -0.259 51.761 52.037 -0.029 0.000 0.781 127 A CB 0.367 19.381 19.000 0.023 0.000 1.019 127 A HN 0.355 nan 8.150 nan 0.000 0.490 128 R N 2.413 122.848 120.500 -0.108 0.000 2.486 128 R HA 0.363 4.708 4.340 0.010 0.000 0.286 128 R C -2.042 174.207 176.300 -0.086 0.000 0.999 128 R CA -2.386 53.608 56.100 -0.176 0.000 0.993 128 R CB 0.499 30.582 30.300 -0.360 0.000 1.084 128 R HN 0.529 nan 8.270 nan 0.000 0.487 129 P HA -0.065 nan 4.420 nan 0.000 0.225 129 P C -0.582 176.660 177.300 -0.097 0.000 1.156 129 P CA 1.020 64.039 63.100 -0.134 0.000 0.787 129 P CB 0.406 32.065 31.700 -0.069 0.000 0.802 130 D N -2.150 118.219 120.400 -0.052 0.000 2.692 130 D HA 0.068 4.714 4.640 0.010 0.000 0.303 130 D C -0.178 176.116 176.300 -0.011 0.000 1.278 130 D CA -0.630 53.350 54.000 -0.034 0.000 0.852 130 D CB -0.431 40.357 40.800 -0.020 0.000 1.375 130 D HN -0.295 nan 8.370 nan 0.000 0.453 131 D N -0.872 119.528 120.400 -0.001 0.000 2.352 131 D HA -0.064 4.582 4.640 0.010 0.000 0.232 131 D C 1.112 177.426 176.300 0.022 0.000 1.055 131 D CA 0.675 54.684 54.000 0.015 0.000 0.891 131 D CB -0.406 40.404 40.800 0.017 0.000 0.897 131 D HN 0.290 nan 8.370 nan 0.000 0.529 132 S N -0.648 115.062 115.700 0.017 0.000 2.528 132 S HA 0.022 4.498 4.470 0.010 0.000 0.219 132 S C 0.793 175.411 174.600 0.030 0.000 0.985 132 S CA -0.619 57.594 58.200 0.021 0.000 0.914 132 S CB -0.427 62.782 63.200 0.015 0.000 0.776 132 S HN 0.209 nan 8.310 nan 0.000 0.526 133 L N 3.311 124.555 121.223 0.035 0.000 2.334 133 L HA 0.380 4.726 4.340 0.010 0.000 0.286 133 L C 0.172 177.082 176.870 0.066 0.000 1.108 133 L CA -0.204 54.667 54.840 0.052 0.000 0.875 133 L CB 0.197 42.290 42.059 0.058 0.000 1.246 133 L HN 0.268 nan 8.230 nan 0.000 0.439 134 E N 6.457 126.695 120.200 0.064 0.000 2.480 134 E HA 0.091 4.447 4.350 0.010 0.000 0.258 134 E C -2.170 174.487 176.600 0.095 0.000 0.984 134 E CA -1.374 55.066 56.400 0.067 0.000 0.930 134 E CB 0.602 30.327 29.700 0.043 0.000 0.936 134 E HN 0.428 nan 8.360 nan 0.000 0.466 135 P HA -0.007 nan 4.420 nan 0.000 0.274 135 P C -0.033 177.356 177.300 0.147 0.000 1.246 135 P CA -0.253 62.935 63.100 0.146 0.000 0.795 135 P CB 0.386 32.160 31.700 0.125 0.000 1.006 136 F N 1.355 121.337 119.950 0.054 0.000 2.091 136 F HA -0.232 4.301 4.527 0.010 0.000 0.299 136 F C 1.936 177.718 175.800 -0.030 0.000 1.103 136 F CA 1.589 59.574 58.000 -0.025 0.000 1.228 136 F CB -0.700 38.190 39.000 -0.184 0.000 0.984 136 F HN 0.192 nan 8.300 nan 0.000 0.477 137 F N 1.274 121.141 119.950 -0.138 0.000 2.234 137 F HA -0.120 4.413 4.527 0.010 0.000 0.299 137 F C 1.960 177.640 175.800 -0.201 0.000 1.087 137 F CA 2.019 59.884 58.000 -0.226 0.000 1.340 137 F CB -0.636 38.334 39.000 -0.051 0.000 1.031 137 F HN 0.009 nan 8.300 nan 0.000 0.500 138 D N -0.948 119.464 120.400 0.021 0.000 2.117 138 D HA -0.175 4.471 4.640 0.010 0.000 0.197 138 D C 2.351 178.560 176.300 -0.152 0.000 0.987 138 D CA 1.683 55.676 54.000 -0.011 0.000 0.829 138 D CB -0.210 40.627 40.800 0.061 0.000 0.961 138 D HN 0.140 nan 8.370 nan 0.000 0.460 139 S N 0.223 115.792 115.700 -0.218 0.000 2.382 139 S HA -0.129 4.346 4.470 0.010 0.000 0.228 139 S C 1.781 176.148 174.600 -0.388 0.000 1.027 139 S CA 0.392 58.440 58.200 -0.255 0.000 0.991 139 S CB -0.265 62.801 63.200 -0.224 0.000 0.823 139 S HN 0.187 nan 8.310 nan 0.000 0.469 140 L N 1.868 122.698 121.223 -0.657 0.000 2.017 140 L HA -0.032 4.314 4.340 0.010 0.000 0.208 140 L C 2.167 178.750 176.870 -0.479 0.000 1.073 140 L CA 1.668 56.094 54.840 -0.690 0.000 0.745 140 L CB -0.671 40.769 42.059 -1.032 0.000 0.894 140 L HN 0.134 nan 8.230 nan 0.000 0.432 141 V N -0.349 119.287 119.914 -0.463 0.000 2.515 141 V HA -0.247 3.879 4.120 0.010 0.000 0.250 141 V C 2.607 178.594 176.094 -0.179 0.000 1.058 141 V CA 1.921 64.055 62.300 -0.275 0.000 1.064 141 V CB -0.632 31.094 31.823 -0.161 0.000 0.675 141 V HN 0.514 nan 8.190 nan 0.000 0.461 142 K N -0.135 120.162 120.400 -0.171 0.000 2.103 142 K HA -0.155 4.171 4.320 0.010 0.000 0.204 142 K C 2.109 178.619 176.600 -0.150 0.000 1.052 142 K CA 1.405 57.619 56.287 -0.122 0.000 0.945 142 K CB -0.017 32.428 32.500 -0.093 0.000 0.722 142 K HN 0.495 nan 8.250 nan 0.000 0.443 143 Q N -0.189 119.500 119.800 -0.185 0.000 2.402 143 Q HA 0.018 4.364 4.340 0.010 0.000 0.206 143 Q C 0.381 176.247 176.000 -0.224 0.000 0.919 143 Q CA 0.841 56.537 55.803 -0.179 0.000 0.923 143 Q CB 0.979 29.623 28.738 -0.157 0.000 1.048 143 Q HN 0.390 nan 8.270 nan 0.000 0.515 144 T N -4.054 110.346 114.554 -0.257 0.000 2.773 144 T HA 0.282 4.638 4.350 0.010 0.000 0.278 144 T C -0.053 174.449 174.700 -0.330 0.000 1.011 144 T CA -0.753 61.176 62.100 -0.285 0.000 1.014 144 T CB 0.929 69.688 68.868 -0.182 0.000 1.293 144 T HN 0.072 nan 8.240 nan 0.000 0.554 145 H N -1.040 117.999 119.070 -0.052 0.000 2.520 145 H HA 0.467 5.029 4.556 0.010 0.000 0.284 145 H C 0.185 175.496 175.328 -0.028 0.000 1.037 145 H CA -0.432 55.596 56.048 -0.033 0.000 1.168 145 H CB 0.220 29.973 29.762 -0.016 0.000 1.497 145 H HN 0.239 nan 8.280 nan 0.000 0.547 146 V N 3.694 123.620 119.914 0.020 0.000 2.509 146 V HA -0.036 4.090 4.120 0.010 0.000 0.297 146 V C -1.764 174.346 176.094 0.027 0.000 1.014 146 V CA -1.108 61.195 62.300 0.005 0.000 1.127 146 V CB 0.270 32.040 31.823 -0.088 0.000 0.925 146 V HN 0.226 nan 8.190 nan 0.000 0.480 147 P HA 0.046 nan 4.420 nan 0.000 0.268 147 P C -0.051 177.362 177.300 0.188 0.000 1.208 147 P CA -0.259 62.911 63.100 0.116 0.000 0.777 147 P CB 0.329 32.098 31.700 0.115 0.000 0.875 148 N N 2.428 121.251 118.700 0.206 0.000 3.178 148 N HA 0.199 4.945 4.740 0.010 0.000 0.300 148 N C -0.771 174.945 175.510 0.344 0.000 1.242 148 N CA -0.036 53.220 53.050 0.344 0.000 1.192 148 N CB -1.242 37.394 38.487 0.249 0.000 1.463 148 N HN 0.337 nan 8.380 nan 0.000 0.539 149 L N -1.581 119.879 121.223 0.396 0.000 2.710 149 L HA 0.749 5.094 4.340 0.010 0.000 0.260 149 L C -1.613 175.410 176.870 0.255 0.000 0.993 149 L CA -1.204 53.735 54.840 0.165 0.000 0.877 149 L CB 1.315 43.397 42.059 0.039 0.000 1.461 149 L HN -0.011 nan 8.230 nan 0.000 0.413 150 F N -0.476 119.444 119.950 -0.049 0.000 2.662 150 F HA 0.947 5.480 4.527 0.010 0.000 0.312 150 F C -0.864 174.903 175.800 -0.055 0.000 1.113 150 F CA -0.410 57.567 58.000 -0.038 0.000 0.951 150 F CB 1.592 40.495 39.000 -0.161 0.000 1.344 150 F HN 0.723 nan 8.300 nan 0.000 0.462 151 S N 1.334 117.100 115.700 0.109 0.000 2.569 151 S HA 0.859 5.335 4.470 0.010 0.000 0.280 151 S C -1.566 173.090 174.600 0.093 0.000 1.111 151 S CA -0.861 57.280 58.200 -0.100 0.000 0.887 151 S CB 1.990 64.939 63.200 -0.418 0.000 1.095 151 S HN 0.850 nan 8.310 nan 0.000 0.476 152 L N 1.653 122.889 121.223 0.022 0.000 2.381 152 L HA 0.552 4.898 4.340 0.010 0.000 0.274 152 L C -0.484 176.457 176.870 0.119 0.000 0.988 152 L CA -0.373 54.521 54.840 0.090 0.000 0.824 152 L CB 2.083 44.185 42.059 0.071 0.000 1.263 152 L HN 0.773 nan 8.230 nan 0.000 0.410 153 Q N 5.071 124.970 119.800 0.165 0.000 2.456 153 Q HA 0.474 4.820 4.340 0.010 0.000 0.252 153 Q C -1.637 174.340 176.000 -0.037 0.000 1.042 153 Q CA -0.534 55.361 55.803 0.153 0.000 0.766 153 Q CB 1.102 29.931 28.738 0.150 0.000 1.196 153 Q HN 0.620 nan 8.270 nan 0.000 0.504 154 L N 3.386 124.528 121.223 -0.136 0.000 2.275 154 L HA 0.516 4.862 4.340 0.010 0.000 0.288 154 L C -0.504 176.294 176.870 -0.119 0.000 1.046 154 L CA -0.798 53.817 54.840 -0.376 0.000 0.805 154 L CB 1.249 42.913 42.059 -0.658 0.000 1.193 154 L HN 0.629 nan 8.230 nan 0.000 0.426 155 c N 2.376 120.991 118.600 0.025 0.000 2.411 155 c HA 0.668 5.244 4.570 0.010 0.000 0.330 155 c C 1.295 175.473 174.090 0.147 0.000 1.224 155 c CA -0.609 55.761 56.329 0.068 0.000 1.770 155 c CB 1.125 43.664 42.510 0.048 0.000 2.297 155 c HN 1.004 nan 8.230 nan 0.000 0.507 156 G N 1.326 110.166 108.800 0.066 0.000 2.608 156 G HA2 0.495 4.461 3.960 0.010 0.000 0.212 156 G HA3 0.495 4.461 3.960 0.010 0.000 0.212 156 G C 0.389 175.317 174.900 0.045 0.000 1.572 156 G CA 0.501 45.641 45.100 0.066 0.000 1.064 156 G HN 1.114 nan 8.290 nan 0.000 0.556 170 V N -0.666 119.205 119.914 -0.072 0.000 2.962 170 V HA 1.062 5.188 4.120 0.010 0.000 0.313 170 V C 0.225 176.297 176.094 -0.037 0.000 1.099 170 V CA 0.122 62.389 62.300 -0.054 0.000 0.971 170 V CB 1.249 32.991 31.823 -0.135 0.000 1.028 170 V HN 0.742 nan 8.190 nan 0.000 0.430 171 G N -0.264 108.582 108.800 0.077 0.000 2.921 171 G HA2 1.005 4.971 3.960 0.010 0.000 0.291 171 G HA3 1.005 4.971 3.960 0.010 0.000 0.291 171 G C -0.268 174.731 174.900 0.165 0.000 1.370 171 G CA -0.259 44.889 45.100 0.079 0.000 0.847 171 G HN 1.934 nan 8.290 nan 0.000 0.532 172 G N -1.706 107.138 108.800 0.073 0.000 2.344 172 G HA2 0.537 4.503 3.960 0.010 0.000 0.282 172 G HA3 0.537 4.503 3.960 0.010 0.000 0.282 172 G C -1.350 173.556 174.900 0.010 0.000 1.281 172 G CA 0.262 45.378 45.100 0.028 0.000 0.877 172 G HN 1.327 nan 8.290 nan 0.000 0.494 173 S N -0.342 115.365 115.700 0.011 0.000 2.547 173 S HA 0.670 5.146 4.470 0.010 0.000 0.281 173 S C -0.542 174.095 174.600 0.062 0.000 1.118 173 S CA -0.476 57.747 58.200 0.039 0.000 0.947 173 S CB 1.703 64.934 63.200 0.053 0.000 1.053 173 S HN 0.843 nan 8.310 nan 0.000 0.482 174 M N 4.583 124.221 119.600 0.063 0.000 2.044 174 M HA 0.482 4.968 4.480 0.010 0.000 0.333 174 M C -1.653 174.725 176.300 0.129 0.000 1.004 174 M CA -0.696 54.655 55.300 0.086 0.000 0.954 174 M CB 0.186 32.797 32.600 0.018 0.000 1.468 174 M HN 0.441 nan 8.290 nan 0.000 0.414 175 I N 6.895 127.575 120.570 0.184 0.000 2.301 175 I HA 0.248 4.424 4.170 0.010 0.000 0.292 175 I C -0.140 176.116 176.117 0.231 0.000 1.046 175 I CA -0.319 61.096 61.300 0.192 0.000 1.282 175 I CB 0.130 38.261 38.000 0.219 0.000 1.409 175 I HN 0.733 nan 8.210 nan 0.000 0.484 176 I N 5.623 126.325 120.570 0.220 0.000 2.312 176 I HA 0.382 4.557 4.170 0.010 0.000 0.291 176 I C 1.152 177.423 176.117 0.256 0.000 1.031 176 I CA 0.186 61.662 61.300 0.293 0.000 1.293 176 I CB 0.976 39.119 38.000 0.239 0.000 1.403 176 I HN 0.868 nan 8.210 nan 0.000 0.484 177 G N 3.841 112.835 108.800 0.324 0.000 2.179 177 G HA2 -0.027 3.938 3.960 0.010 0.000 0.220 177 G HA3 -0.027 3.938 3.960 0.010 0.000 0.220 177 G C 0.187 175.196 174.900 0.181 0.000 0.990 177 G CA -0.319 44.923 45.100 0.236 0.000 0.646 177 G HN 1.181 nan 8.290 nan 0.000 0.517 178 G N -1.155 107.749 108.800 0.174 0.000 2.335 178 G HA2 0.555 4.521 3.960 0.010 0.000 0.291 178 G HA3 0.555 4.521 3.960 0.010 0.000 0.291 178 G C -1.643 173.329 174.900 0.120 0.000 1.261 178 G CA -0.309 44.870 45.100 0.132 0.000 0.871 178 G HN 0.798 nan 8.290 nan 0.000 0.491 179 I N 1.144 121.787 120.570 0.121 0.000 2.436 179 I HA 0.326 4.502 4.170 0.010 0.000 0.289 179 I C -1.339 174.858 176.117 0.133 0.000 1.010 179 I CA -0.641 60.732 61.300 0.122 0.000 1.098 179 I CB 2.148 40.148 38.000 -0.000 0.000 1.266 179 I HN 0.364 nan 8.210 nan 0.000 0.434 180 D N 5.577 126.091 120.400 0.189 0.000 2.373 180 D HA 0.169 4.815 4.640 0.010 0.000 0.227 180 D C 0.955 177.262 176.300 0.012 0.000 1.091 180 D CA -0.158 53.902 54.000 0.100 0.000 0.840 180 D CB 0.792 41.633 40.800 0.068 0.000 1.060 180 D HN 0.496 nan 8.370 nan 0.000 0.502 181 H N 1.670 120.803 119.070 0.104 0.000 2.545 181 H HA -0.072 4.490 4.556 0.010 0.000 0.282 181 H C 1.625 176.808 175.328 -0.241 0.000 1.020 181 H CA 0.909 56.936 56.048 -0.034 0.000 1.243 181 H CB 0.420 30.150 29.762 -0.054 0.000 1.377 181 H HN 0.378 nan 8.280 nan 0.000 0.581 182 S N 0.320 115.978 115.700 -0.070 0.000 2.607 182 S HA 0.036 4.512 4.470 0.010 0.000 0.224 182 S C 1.718 176.215 174.600 -0.171 0.000 0.969 182 S CA 0.058 58.188 58.200 -0.115 0.000 0.927 182 S CB -0.310 62.856 63.200 -0.057 0.000 0.772 182 S HN 0.288 nan 8.310 nan 0.000 0.533 183 L N 0.423 121.495 121.223 -0.251 0.000 2.607 183 L HA 0.370 4.716 4.340 0.010 0.000 0.228 183 L C 0.144 176.860 176.870 -0.257 0.000 1.123 183 L CA -0.317 54.320 54.840 -0.339 0.000 0.890 183 L CB -0.242 41.429 42.059 -0.646 0.000 1.103 183 L HN 0.566 nan 8.230 nan 0.000 0.468 184 Y N -2.331 117.789 120.300 -0.300 0.000 2.625 184 Y HA 0.669 5.225 4.550 0.010 0.000 0.338 184 Y C -0.357 175.510 175.900 -0.055 0.000 1.123 184 Y CA -1.530 56.488 58.100 -0.137 0.000 1.046 184 Y CB 0.870 39.310 38.460 -0.033 0.000 1.299 184 Y HN -0.076 nan 8.280 nan 0.000 0.464 185 T N -0.784 113.805 114.554 0.057 0.000 2.942 185 T HA 0.807 5.163 4.350 0.010 0.000 0.289 185 T C 0.438 175.216 174.700 0.129 0.000 1.044 185 T CA -0.237 61.845 62.100 -0.030 0.000 1.023 185 T CB 1.076 69.912 68.868 -0.053 0.000 1.123 185 T HN 2.301 nan 8.240 nan 0.000 0.512 186 G N 1.355 110.198 108.800 0.072 0.000 2.645 186 G HA2 -0.065 3.901 3.960 0.010 0.000 0.239 186 G HA3 -0.065 3.901 3.960 0.010 0.000 0.239 186 G C -0.225 174.805 174.900 0.216 0.000 1.331 186 G CA -0.283 44.898 45.100 0.135 0.000 0.890 186 G HN 1.230 nan 8.290 nan 0.000 0.572 187 S N -0.569 115.246 115.700 0.191 0.000 2.617 187 S HA 0.643 5.119 4.470 0.010 0.000 0.283 187 S C 0.474 175.063 174.600 -0.017 0.000 1.189 187 S CA -0.571 57.674 58.200 0.075 0.000 1.036 187 S CB 1.461 64.588 63.200 -0.121 0.000 1.014 187 S HN 0.642 nan 8.310 nan 0.000 0.522 188 L N 2.186 123.296 121.223 -0.188 0.000 2.319 188 L HA 0.308 4.654 4.340 0.010 0.000 0.280 188 L C -1.025 175.424 176.870 -0.701 0.000 1.099 188 L CA -0.131 54.439 54.840 -0.450 0.000 0.828 188 L CB 0.402 42.121 42.059 -0.567 0.000 1.150 188 L HN 0.647 nan 8.230 nan 0.000 0.442 189 W N 3.034 123.935 121.300 -0.666 0.000 2.529 189 W HA 0.440 5.107 4.660 0.010 0.000 0.321 189 W C -0.662 175.233 176.519 -1.041 0.000 1.047 189 W CA -0.233 56.562 57.345 -0.916 0.000 1.216 189 W CB 0.982 29.560 29.460 -1.471 0.000 1.357 189 W HN 0.219 nan 8.180 nan 0.000 0.489 190 Y N 1.568 121.680 120.300 -0.313 0.000 2.377 190 Y HA 0.524 5.080 4.550 0.010 0.000 0.339 190 Y C 0.545 176.603 175.900 0.262 0.000 1.011 190 Y CA -0.714 57.360 58.100 -0.044 0.000 1.093 190 Y CB 2.239 40.657 38.460 -0.070 0.000 1.201 190 Y HN 0.155 nan 8.280 nan 0.000 0.455 191 T N 4.860 119.723 114.554 0.515 0.000 2.863 191 T HA 0.498 4.854 4.350 0.010 0.000 0.285 191 T C -2.861 172.011 174.700 0.286 0.000 1.009 191 T CA -2.620 59.750 62.100 0.451 0.000 0.989 191 T CB 1.086 70.204 68.868 0.417 0.000 1.004 191 T HN 0.234 nan 8.240 nan 0.000 0.455 192 P HA 0.270 nan 4.420 nan 0.000 0.269 192 P C -0.495 176.910 177.300 0.176 0.000 1.209 192 P CA -0.180 63.020 63.100 0.165 0.000 0.776 192 P CB 0.267 32.046 31.700 0.132 0.000 0.876 193 I N 3.455 124.130 120.570 0.174 0.000 2.363 193 I HA 0.124 4.300 4.170 0.010 0.000 0.292 193 I C 2.012 178.228 176.117 0.166 0.000 1.075 193 I CA 0.003 61.431 61.300 0.214 0.000 1.333 193 I CB 0.434 38.594 38.000 0.266 0.000 1.415 193 I HN 0.439 nan 8.210 nan 0.000 0.502 194 R N 5.931 126.542 120.500 0.186 0.000 2.081 194 R HA 0.006 4.352 4.340 0.010 0.000 0.235 194 R C 0.788 177.152 176.300 0.106 0.000 1.131 194 R CA 1.252 57.440 56.100 0.147 0.000 0.960 194 R CB 0.293 30.700 30.300 0.178 0.000 0.856 194 R HN 0.613 nan 8.270 nan 0.000 0.436 195 R N 0.131 120.725 120.500 0.156 0.000 2.566 195 R HA 0.106 4.452 4.340 0.010 0.000 0.271 195 R C -1.579 174.791 176.300 0.117 0.000 1.071 195 R CA -0.464 55.667 56.100 0.052 0.000 0.915 195 R CB 1.608 31.860 30.300 -0.080 0.000 1.228 195 R HN 0.050 nan 8.270 nan 0.000 0.449 196 E N 4.916 125.015 120.200 -0.167 0.000 1.802 196 E HA 0.065 4.421 4.350 0.010 0.000 0.265 196 E C -0.232 176.269 176.600 -0.164 0.000 1.168 196 E CA 0.016 56.045 56.400 -0.619 0.000 1.033 196 E CB 0.218 29.225 29.700 -1.155 0.000 1.095 196 E HN 0.477 nan 8.360 nan 0.000 0.436 197 W N 1.556 122.780 121.300 -0.127 0.000 4.559 197 W HA 0.178 4.843 4.660 0.009 0.000 0.172 197 W C -0.170 176.324 176.519 -0.041 0.000 3.305 197 W CA -0.363 56.952 57.345 -0.050 0.000 1.529 197 W CB -0.741 28.672 29.460 -0.078 0.000 1.951 197 W HN 0.032 nan 8.180 nan 0.000 0.514 198 Y N 0.961 120.987 120.300 -0.457 0.000 2.279 198 Y HA 0.161 4.717 4.550 0.010 0.000 0.350 198 Y C 0.140 175.974 175.900 -0.109 0.000 1.288 198 Y CA 0.002 57.883 58.100 -0.365 0.000 1.547 198 Y CB -0.109 38.003 38.460 -0.580 0.000 1.381 198 Y HN -0.124 nan 8.280 nan 0.000 0.630 199 Y N 0.928 121.430 120.300 0.337 0.000 2.530 199 Y HA 0.070 4.626 4.550 0.010 0.000 0.340 199 Y C 0.505 176.561 175.900 0.260 0.000 1.247 199 Y CA -0.173 58.140 58.100 0.355 0.000 1.727 199 Y CB -0.404 38.288 38.460 0.387 0.000 1.613 199 Y HN 0.432 nan 8.280 nan 0.000 0.464 200 E N 3.014 123.430 120.200 0.360 0.000 2.259 200 E HA 0.460 4.816 4.350 0.010 0.000 0.281 200 E C -0.789 175.971 176.600 0.266 0.000 1.027 200 E CA -0.584 55.993 56.400 0.296 0.000 0.838 200 E CB 0.897 30.866 29.700 0.448 0.000 1.066 200 E HN 0.432 nan 8.360 nan 0.000 0.401 201 V N 1.522 121.556 119.914 0.201 0.000 3.158 201 V HA 0.639 4.765 4.120 0.010 0.000 0.311 201 V C -0.481 175.688 176.094 0.125 0.000 1.181 201 V CA -0.997 61.401 62.300 0.164 0.000 1.054 201 V CB 1.684 33.595 31.823 0.147 0.000 1.085 201 V HN 0.608 nan 8.190 nan 0.000 0.446 202 I N 1.680 122.306 120.570 0.094 0.000 2.418 202 I HA 0.485 4.661 4.170 0.010 0.000 0.287 202 I C -0.712 175.418 176.117 0.021 0.000 1.008 202 I CA -0.438 60.909 61.300 0.078 0.000 1.104 202 I CB 1.825 39.879 38.000 0.090 0.000 1.264 202 I HN 0.507 nan 8.210 nan 0.000 0.438 203 I N 6.788 127.373 120.570 0.026 0.000 2.342 203 I HA 0.113 4.289 4.170 0.010 0.000 0.291 203 I C 1.088 177.240 176.117 0.059 0.000 1.010 203 I CA -0.211 61.071 61.300 -0.030 0.000 1.308 203 I CB 1.519 39.484 38.000 -0.058 0.000 1.400 203 I HN 0.491 nan 8.210 nan 0.000 0.488 204 V N 2.765 122.680 119.914 0.001 0.000 3.605 204 V HA 0.427 4.553 4.120 0.010 0.000 0.284 204 V C 0.487 176.596 176.094 0.025 0.000 1.386 204 V CA -0.003 62.325 62.300 0.047 0.000 1.053 204 V CB -0.090 31.733 31.823 0.001 0.000 0.857 204 V HN 0.861 nan 8.190 nan 0.000 0.436 205 R N -0.364 120.077 120.500 -0.099 0.000 2.664 205 R HA 0.661 5.007 4.340 0.010 0.000 0.260 205 R C -2.437 173.642 176.300 -0.368 0.000 1.062 205 R CA -0.351 55.607 56.100 -0.236 0.000 0.902 205 R CB 2.587 32.529 30.300 -0.597 0.000 1.258 205 R HN 0.067 nan 8.270 nan 0.000 0.465 206 V N 2.626 122.267 119.914 -0.455 0.000 2.656 206 V HA 0.519 4.645 4.120 0.010 0.000 0.307 206 V C -0.739 175.261 176.094 -0.158 0.000 1.051 206 V CA -0.736 61.343 62.300 -0.368 0.000 0.893 206 V CB 2.010 33.455 31.823 -0.630 0.000 0.999 206 V HN 0.782 nan 8.190 nan 0.000 0.426 207 E N 3.770 123.935 120.200 -0.059 0.000 2.317 207 E HA 0.666 5.022 4.350 0.010 0.000 0.270 207 E C -1.461 175.127 176.600 -0.020 0.000 0.885 207 E CA -0.714 55.674 56.400 -0.020 0.000 0.760 207 E CB 3.111 32.834 29.700 0.039 0.000 1.227 207 E HN 0.535 nan 8.360 nan 0.000 0.434 208 I N 2.685 123.251 120.570 -0.007 0.000 2.410 208 I HA 0.229 4.405 4.170 0.010 0.000 0.286 208 I C -0.355 175.784 176.117 0.036 0.000 1.009 208 I CA -0.719 60.587 61.300 0.011 0.000 1.111 208 I CB 1.322 39.321 38.000 -0.001 0.000 1.262 208 I HN 0.512 nan 8.210 nan 0.000 0.443 209 N N 4.936 123.670 118.700 0.057 0.000 2.727 209 N HA -0.205 4.541 4.740 0.010 0.000 0.249 209 N C 0.928 176.469 175.510 0.052 0.000 1.048 209 N CA 1.455 54.544 53.050 0.066 0.000 0.714 209 N CB -0.772 37.763 38.487 0.080 0.000 0.959 209 N HN 1.156 nan 8.380 nan 0.000 0.544 210 G N -1.513 107.313 108.800 0.043 0.000 2.205 210 G HA2 -0.373 3.593 3.960 0.010 0.000 0.261 210 G HA3 -0.373 3.593 3.960 0.010 0.000 0.261 210 G C -0.030 174.888 174.900 0.030 0.000 0.980 210 G CA 0.698 45.825 45.100 0.044 0.000 0.632 210 G HN 0.650 nan 8.290 nan 0.000 0.533 211 Q N 1.083 120.896 119.800 0.021 0.000 2.278 211 Q HA 0.508 4.854 4.340 0.010 0.000 0.257 211 Q C -0.335 175.661 176.000 -0.007 0.000 0.928 211 Q CA -0.608 55.199 55.803 0.008 0.000 0.932 211 Q CB 0.908 29.652 28.738 0.009 0.000 1.221 211 Q HN 0.215 nan 8.270 nan 0.000 0.434 212 D N 3.459 123.847 120.400 -0.019 0.000 2.425 212 D HA -0.022 4.624 4.640 0.010 0.000 0.247 212 D C 0.688 176.985 176.300 -0.005 0.000 1.147 212 D CA 0.321 54.301 54.000 -0.034 0.000 0.879 212 D CB 0.967 41.737 40.800 -0.049 0.000 1.179 212 D HN 0.746 nan 8.370 nan 0.000 0.456 213 L N 3.384 124.617 121.223 0.017 0.000 2.275 213 L HA -0.128 4.218 4.340 0.010 0.000 0.215 213 L C 1.359 178.266 176.870 0.063 0.000 1.119 213 L CA 0.563 55.436 54.840 0.055 0.000 0.790 213 L CB -0.216 41.914 42.059 0.119 0.000 0.919 213 L HN 0.501 nan 8.230 nan 0.000 0.443 214 K N -0.416 120.022 120.400 0.064 0.000 3.281 214 K HA -0.167 4.159 4.320 0.010 0.000 0.295 214 K C 0.026 176.622 176.600 -0.006 0.000 1.233 214 K CA 1.058 57.358 56.287 0.021 0.000 0.866 214 K CB -1.793 30.706 32.500 -0.002 0.000 1.265 214 K HN 0.363 nan 8.250 nan 0.000 0.482 215 M N 0.467 120.063 119.600 -0.007 0.000 2.291 215 M HA 0.139 4.625 4.480 0.010 0.000 0.324 215 M C 0.676 176.824 176.300 -0.254 0.000 1.148 215 M CA -0.528 54.677 55.300 -0.158 0.000 1.104 215 M CB 0.471 32.913 32.600 -0.263 0.000 1.483 215 M HN -0.051 nan 8.290 nan 0.000 0.467 216 D N 1.275 121.534 120.400 -0.234 0.000 2.520 216 D HA -0.050 4.596 4.640 0.010 0.000 0.243 216 D C 0.988 177.052 176.300 -0.394 0.000 1.160 216 D CA -0.167 53.699 54.000 -0.223 0.000 0.877 216 D CB 0.787 41.491 40.800 -0.161 0.000 1.150 216 D HN 0.781 nan 8.370 nan 0.000 0.494 217 c N 3.594 122.021 118.600 -0.288 0.000 2.437 217 c HA 0.026 4.602 4.570 0.010 0.000 0.283 217 c C 2.156 176.132 174.090 -0.191 0.000 1.424 217 c CA -0.184 55.962 56.329 -0.305 0.000 1.782 217 c CB -0.675 41.858 42.510 0.038 0.000 1.833 217 c HN 0.622 nan 8.230 nan 0.000 0.532 218 K N 0.986 121.317 120.400 -0.114 0.000 2.152 218 K HA -0.130 4.196 4.320 0.010 0.000 0.206 218 K C 2.176 178.772 176.600 -0.007 0.000 1.048 218 K CA 1.660 57.951 56.287 0.006 0.000 0.933 218 K CB -0.125 32.400 32.500 0.042 0.000 0.721 218 K HN 0.569 nan 8.250 nan 0.000 0.447 219 E N -0.020 120.068 120.200 -0.186 0.000 2.153 219 E HA -0.186 4.170 4.350 0.010 0.000 0.194 219 E C 1.817 178.417 176.600 -0.002 0.000 0.988 219 E CA 1.268 57.582 56.400 -0.143 0.000 0.811 219 E CB -0.240 29.301 29.700 -0.265 0.000 0.746 219 E HN 0.561 nan 8.360 nan 0.000 0.466 220 Y N 0.842 121.172 120.300 0.050 0.000 2.352 220 Y HA -0.061 4.495 4.550 0.010 0.000 0.292 220 Y C 1.389 177.315 175.900 0.043 0.000 1.136 220 Y CA 0.392 58.511 58.100 0.032 0.000 1.227 220 Y CB 0.154 38.615 38.460 0.002 0.000 0.991 220 Y HN 0.017 nan 8.280 nan 0.000 0.545 221 N N -0.944 117.878 118.700 0.202 0.000 2.416 221 N HA 0.001 4.747 4.740 0.010 0.000 0.267 221 N C -1.238 174.349 175.510 0.128 0.000 1.294 221 N CA -0.094 53.049 53.050 0.154 0.000 0.891 221 N CB 0.258 38.848 38.487 0.171 0.000 1.238 221 N HN 0.210 nan 8.380 nan 0.000 0.508 222 Y N 2.824 123.090 120.300 -0.056 0.000 2.404 222 Y HA 0.171 4.726 4.550 0.008 0.000 0.344 222 Y C 0.613 176.372 175.900 -0.234 0.000 0.970 222 Y CA -0.994 56.958 58.100 -0.247 0.000 1.180 222 Y CB 0.613 38.944 38.460 -0.215 0.000 1.138 222 Y HN 0.004 nan 8.280 nan 0.000 0.510 223 D N 3.833 123.745 120.400 -0.813 0.000 2.369 223 D HA 0.099 4.745 4.640 0.010 0.000 0.211 223 D C -0.500 175.711 176.300 -0.147 0.000 1.077 223 D CA 0.086 53.632 54.000 -0.757 0.000 0.842 223 D CB 0.091 40.411 40.800 -0.801 0.000 0.947 223 D HN 0.627 nan 8.370 nan 0.000 0.509 224 K N -2.229 118.114 120.400 -0.095 0.000 2.658 224 K HA 0.588 4.914 4.320 0.010 0.000 0.293 224 K C -1.577 175.009 176.600 -0.023 0.000 1.026 224 K CA -0.860 55.449 56.287 0.038 0.000 0.871 224 K CB 1.113 33.645 32.500 0.053 0.000 1.524 224 K HN -0.183 nan 8.250 nan 0.000 0.400 225 S N 0.904 116.617 115.700 0.021 0.000 2.532 225 S HA 0.672 5.148 4.470 0.010 0.000 0.299 225 S C -0.679 173.921 174.600 0.001 0.000 1.105 225 S CA -0.861 57.339 58.200 -0.000 0.000 1.018 225 S CB 0.698 63.924 63.200 0.043 0.000 1.021 225 S HN 0.584 nan 8.310 nan 0.000 0.483 226 I N -0.663 119.886 120.570 -0.034 0.000 2.865 226 I HA 0.784 4.960 4.170 0.010 0.000 0.302 226 I C -1.310 174.864 176.117 0.096 0.000 1.140 226 I CA -1.244 60.066 61.300 0.018 0.000 1.021 226 I CB 1.875 39.790 38.000 -0.143 0.000 1.233 226 I HN 0.262 nan 8.210 nan 0.000 0.427 227 V N 3.072 123.113 119.914 0.212 0.000 2.370 227 V HA 0.405 4.531 4.120 0.010 0.000 0.279 227 V C -0.767 175.485 176.094 0.264 0.000 1.029 227 V CA 0.063 62.509 62.300 0.244 0.000 0.870 227 V CB 0.957 32.950 31.823 0.283 0.000 0.984 227 V HN 0.757 nan 8.190 nan 0.000 0.451 228 D N 3.061 123.567 120.400 0.176 0.000 2.330 228 D HA 0.163 4.809 4.640 0.010 0.000 0.249 228 D C 1.049 177.401 176.300 0.087 0.000 1.306 228 D CA -0.048 54.030 54.000 0.130 0.000 0.956 228 D CB 1.773 42.624 40.800 0.086 0.000 1.261 228 D HN 0.505 nan 8.370 nan 0.000 0.544 229 S N 1.051 116.783 115.700 0.055 0.000 2.515 229 S HA 0.013 4.489 4.470 0.010 0.000 0.231 229 S C 1.695 176.305 174.600 0.018 0.000 0.987 229 S CA 0.674 58.886 58.200 0.019 0.000 0.936 229 S CB 0.117 63.284 63.200 -0.055 0.000 0.766 229 S HN 0.360 nan 8.310 nan 0.000 0.528 230 G N 0.310 109.111 108.800 0.001 0.000 3.141 230 G HA2 0.335 4.301 3.960 0.010 0.000 0.218 230 G HA3 0.335 4.301 3.960 0.010 0.000 0.218 230 G C -0.048 174.838 174.900 -0.024 0.000 1.170 230 G CA -0.132 44.942 45.100 -0.043 0.000 0.769 230 G HN 0.468 nan 8.290 nan 0.000 0.546 231 T N -0.123 114.443 114.554 0.019 0.000 2.812 231 T HA 0.344 4.700 4.350 0.010 0.000 0.282 231 T C 1.222 175.949 174.700 0.045 0.000 0.990 231 T CA -0.389 61.726 62.100 0.024 0.000 0.960 231 T CB 2.000 70.882 68.868 0.024 0.000 0.948 231 T HN -0.044 nan 8.240 nan 0.000 0.438 232 T N 3.065 117.645 114.554 0.043 0.000 2.737 232 T HA -0.030 4.326 4.350 0.010 0.000 0.265 232 T C 1.086 175.816 174.700 0.050 0.000 1.038 232 T CA 1.080 63.216 62.100 0.060 0.000 1.144 232 T CB -0.100 68.798 68.868 0.049 0.000 0.866 232 T HN 0.401 nan 8.240 nan 0.000 0.434 233 N N 1.143 119.857 118.700 0.023 0.000 2.483 233 N HA 0.354 5.100 4.740 0.010 0.000 0.269 233 N C -0.696 174.816 175.510 0.003 0.000 1.209 233 N CA -0.719 52.331 53.050 0.000 0.000 0.969 233 N CB 0.310 38.780 38.487 -0.029 0.000 1.173 233 N HN 0.092 nan 8.380 nan 0.000 0.475 234 L N 1.399 122.614 121.223 -0.013 0.000 2.418 234 L HA 0.179 4.525 4.340 0.010 0.000 0.274 234 L C -0.130 176.728 176.870 -0.019 0.000 1.135 234 L CA 0.421 55.252 54.840 -0.015 0.000 0.870 234 L CB -0.141 41.898 42.059 -0.034 0.000 1.154 234 L HN 0.375 nan 8.230 nan 0.000 0.462 235 R N 6.078 126.572 120.500 -0.010 0.000 2.445 235 R HA 0.690 5.036 4.340 0.010 0.000 0.308 235 R C -1.291 175.016 176.300 0.012 0.000 0.961 235 R CA -0.756 55.336 56.100 -0.012 0.000 0.862 235 R CB 1.426 31.701 30.300 -0.042 0.000 1.144 235 R HN 0.608 nan 8.270 nan 0.000 0.447 236 L N 3.804 125.064 121.223 0.061 0.000 2.381 236 L HA 0.514 4.860 4.340 0.010 0.000 0.268 236 L C -2.347 174.584 176.870 0.102 0.000 0.997 236 L CA -2.688 52.218 54.840 0.111 0.000 0.818 236 L CB 2.363 44.547 42.059 0.207 0.000 1.310 236 L HN 0.284 nan 8.230 nan 0.000 0.416 237 P HA -0.023 nan 4.420 nan 0.000 0.268 237 P C 0.291 177.682 177.300 0.152 0.000 1.208 237 P CA -0.146 63.015 63.100 0.102 0.000 0.777 237 P CB 0.708 32.500 31.700 0.154 0.000 0.875 238 K N 3.063 123.537 120.400 0.123 0.000 2.032 238 K HA -0.274 4.052 4.320 0.010 0.000 0.218 238 K C 1.494 178.204 176.600 0.183 0.000 1.054 238 K CA 2.078 58.449 56.287 0.139 0.000 0.941 238 K CB -0.220 32.337 32.500 0.095 0.000 0.720 238 K HN 0.258 nan 8.250 nan 0.000 0.449 239 K N 0.021 120.497 120.400 0.127 0.000 2.097 239 K HA -0.115 4.211 4.320 0.010 0.000 0.206 239 K C 2.058 178.722 176.600 0.106 0.000 1.049 239 K CA 1.574 57.913 56.287 0.087 0.000 0.933 239 K CB -0.017 32.498 32.500 0.024 0.000 0.717 239 K HN 0.049 nan 8.250 nan 0.000 0.442 240 V N 0.869 120.871 119.914 0.146 0.000 2.379 240 V HA -0.210 3.916 4.120 0.010 0.000 0.245 240 V C 1.926 178.110 176.094 0.150 0.000 1.044 240 V CA 1.479 63.880 62.300 0.168 0.000 1.036 240 V CB -0.534 31.427 31.823 0.229 0.000 0.664 240 V HN 0.214 nan 8.190 nan 0.000 0.453 241 F N 1.500 121.481 119.950 0.052 0.000 2.091 241 F HA -0.229 4.303 4.527 0.009 0.000 0.299 241 F C 2.357 178.184 175.800 0.044 0.000 1.103 241 F CA 2.268 60.297 58.000 0.048 0.000 1.228 241 F CB -0.192 38.839 39.000 0.052 0.000 0.984 241 F HN 0.213 nan 8.300 nan 0.000 0.477 242 E N 0.118 120.371 120.200 0.090 0.000 2.072 242 E HA -0.170 4.186 4.350 0.010 0.000 0.191 242 E C 2.400 178.929 176.600 -0.118 0.000 0.985 242 E CA 0.994 57.375 56.400 -0.033 0.000 0.801 242 E CB -0.467 29.278 29.700 0.075 0.000 0.750 242 E HN 0.500 nan 8.360 nan 0.000 0.452 243 A N 1.460 124.249 122.820 -0.052 0.000 1.902 243 A HA -0.149 4.177 4.320 0.010 0.000 0.217 243 A C 2.367 179.889 177.584 -0.103 0.000 1.181 243 A CA 1.796 53.799 52.037 -0.056 0.000 0.623 243 A CB -0.642 18.358 19.000 0.001 0.000 0.818 243 A HN 0.299 nan 8.150 nan 0.000 0.443 244 A N -0.717 122.027 122.820 -0.127 0.000 1.873 244 A HA 0.053 4.379 4.320 0.010 0.000 0.215 244 A C 2.223 179.677 177.584 -0.217 0.000 1.186 244 A CA 1.643 53.591 52.037 -0.148 0.000 0.616 244 A CB -0.901 18.017 19.000 -0.136 0.000 0.823 244 A HN 0.373 nan 8.150 nan 0.000 0.442 245 V N 0.429 120.120 119.914 -0.372 0.000 2.343 245 V HA -0.279 3.847 4.120 0.010 0.000 0.247 245 V C 2.545 178.358 176.094 -0.468 0.000 1.051 245 V CA 2.404 64.421 62.300 -0.471 0.000 1.036 245 V CB -0.672 30.758 31.823 -0.655 0.000 0.654 245 V HN 0.713 nan 8.190 nan 0.000 0.451 246 K N 0.022 120.224 120.400 -0.331 0.000 2.063 246 K HA -0.232 4.094 4.320 0.010 0.000 0.208 246 K C 2.460 178.935 176.600 -0.208 0.000 1.048 246 K CA 1.946 58.079 56.287 -0.257 0.000 0.928 246 K CB -0.329 32.074 32.500 -0.161 0.000 0.713 246 K HN 0.419 nan 8.250 nan 0.000 0.442 247 S N 0.212 115.818 115.700 -0.158 0.000 2.371 247 S HA -0.051 4.425 4.470 0.010 0.000 0.224 247 S C 1.904 176.457 174.600 -0.077 0.000 1.029 247 S CA 0.975 59.119 58.200 -0.094 0.000 0.978 247 S CB -0.222 62.942 63.200 -0.060 0.000 0.833 247 S HN 0.370 nan 8.310 nan 0.000 0.466 248 I N 1.000 121.509 120.570 -0.102 0.000 2.353 248 I HA -0.122 4.054 4.170 0.010 0.000 0.248 248 I C 2.635 178.714 176.117 -0.064 0.000 1.119 248 I CA 1.019 62.326 61.300 0.011 0.000 1.417 248 I CB -0.283 37.790 38.000 0.122 0.000 1.078 248 I HN 0.254 nan 8.210 nan 0.000 0.421 249 K N 1.043 121.204 120.400 -0.399 0.000 2.009 249 K HA -0.213 4.113 4.320 0.010 0.000 0.210 249 K C 2.300 178.842 176.600 -0.096 0.000 1.049 249 K CA 1.766 57.813 56.287 -0.400 0.000 0.929 249 K CB -0.313 31.817 32.500 -0.616 0.000 0.714 249 K HN 0.318 nan 8.250 nan 0.000 0.440 250 A N 1.335 124.093 122.820 -0.103 0.000 1.883 250 A HA -0.173 4.153 4.320 0.010 0.000 0.217 250 A C 2.344 179.925 177.584 -0.004 0.000 1.186 250 A CA 2.072 54.084 52.037 -0.042 0.000 0.624 250 A CB -0.765 18.207 19.000 -0.047 0.000 0.822 250 A HN 0.389 nan 8.150 nan 0.000 0.444 251 A N -0.153 122.671 122.820 0.007 0.000 1.972 251 A HA -0.011 4.315 4.320 0.010 0.000 0.219 251 A C 2.178 179.761 177.584 -0.002 0.000 1.169 251 A CA 2.079 54.129 52.037 0.023 0.000 0.635 251 A CB -0.601 18.437 19.000 0.062 0.000 0.810 251 A HN 1.103 nan 8.150 nan 0.000 0.446 252 S N -0.521 115.186 115.700 0.013 0.000 2.575 252 S HA 0.095 4.571 4.470 0.010 0.000 0.237 252 S C 1.303 175.990 174.600 0.145 0.000 0.975 252 S CA 0.602 58.790 58.200 -0.020 0.000 0.960 252 S CB -0.376 62.742 63.200 -0.137 0.000 0.822 252 S HN 0.712 nan 8.310 nan 0.000 0.472 253 S N 0.856 116.621 115.700 0.107 0.000 2.500 253 S HA -0.116 4.360 4.470 0.010 0.000 0.239 253 S C 1.579 176.211 174.600 0.053 0.000 0.989 253 S CA 1.229 59.497 58.200 0.113 0.000 0.951 253 S CB -1.276 61.958 63.200 0.058 0.000 0.759 253 S HN 0.484 nan 8.310 nan 0.000 0.523 254 T N 2.078 116.642 114.554 0.016 0.000 2.778 254 T HA -0.060 4.296 4.350 0.010 0.000 0.269 254 T C 0.706 175.378 174.700 -0.047 0.000 1.050 254 T CA 1.268 63.356 62.100 -0.020 0.000 1.137 254 T CB -0.183 68.660 68.868 -0.040 0.000 0.860 254 T HN 0.629 nan 8.240 nan 0.000 0.468 255 E N 0.383 120.536 120.200 -0.077 0.000 2.281 255 E HA 0.483 4.839 4.350 0.010 0.000 0.262 255 E C -0.608 175.765 176.600 -0.379 0.000 0.933 255 E CA -0.715 55.548 56.400 -0.228 0.000 0.809 255 E CB 2.106 31.634 29.700 -0.287 0.000 1.242 255 E HN 0.048 nan 8.360 nan 0.000 0.418 256 K N 1.329 121.447 120.400 -0.471 0.000 2.221 256 K HA 0.458 4.784 4.320 0.010 0.000 0.258 256 K C -1.428 174.793 176.600 -0.632 0.000 0.944 256 K CA -0.416 55.652 56.287 -0.366 0.000 0.823 256 K CB 0.753 33.161 32.500 -0.154 0.000 1.113 256 K HN 0.259 nan 8.250 nan 0.000 0.431 257 F N 3.338 123.265 119.950 -0.038 0.000 2.520 257 F HA 0.389 4.921 4.527 0.010 0.000 0.322 257 F C -1.653 174.083 175.800 -0.107 0.000 1.103 257 F CA -2.114 55.744 58.000 -0.237 0.000 0.926 257 F CB 1.128 39.843 39.000 -0.475 0.000 1.154 257 F HN 0.464 nan 8.300 nan 0.000 0.453 258 P HA 0.002 nan 4.420 nan 0.000 0.271 258 P C -0.983 176.406 177.300 0.149 0.000 1.233 258 P CA -0.286 62.848 63.100 0.057 0.000 0.795 258 P CB 0.351 32.063 31.700 0.020 0.000 0.936 259 D N -0.576 119.900 120.400 0.127 0.000 2.389 259 D HA 0.270 4.916 4.640 0.010 0.000 0.247 259 D C 1.180 177.572 176.300 0.154 0.000 1.128 259 D CA 0.146 54.237 54.000 0.152 0.000 0.884 259 D CB 0.049 40.916 40.800 0.110 0.000 1.194 259 D HN 0.700 nan 8.370 nan 0.000 0.441 260 G N 1.707 110.616 108.800 0.182 0.000 2.179 260 G HA2 -0.392 3.574 3.960 0.010 0.000 0.260 260 G HA3 -0.392 3.574 3.960 0.010 0.000 0.260 260 G C 0.506 175.488 174.900 0.137 0.000 0.977 260 G CA 0.371 45.563 45.100 0.154 0.000 0.641 260 G HN 0.526 nan 8.290 nan 0.000 0.533 261 F N 0.379 120.315 119.950 -0.023 0.000 2.102 261 F HA 0.126 4.659 4.527 0.010 0.000 0.298 261 F C 2.221 177.900 175.800 -0.202 0.000 1.105 261 F CA 2.150 60.040 58.000 -0.184 0.000 1.239 261 F CB -0.325 38.429 39.000 -0.411 0.000 0.991 261 F HN 0.253 nan 8.300 nan 0.000 0.474 262 W N 0.385 121.631 121.300 -0.089 0.000 2.825 262 W HA 0.075 4.740 4.660 0.009 0.000 0.243 262 W C 1.573 178.153 176.519 0.102 0.000 1.293 262 W CA 0.123 57.310 57.345 -0.262 0.000 1.403 262 W CB -0.251 29.118 29.460 -0.152 0.000 1.134 262 W HN 0.012 nan 8.180 nan 0.000 0.666 263 L N 0.108 121.489 121.223 0.265 0.000 2.592 263 L HA 0.286 4.632 4.340 0.010 0.000 0.227 263 L C 1.986 178.956 176.870 0.166 0.000 1.127 263 L CA 0.705 55.692 54.840 0.245 0.000 0.884 263 L CB -0.647 41.514 42.059 0.171 0.000 1.065 263 L HN 0.261 nan 8.230 nan 0.000 0.457 264 G N 0.250 109.113 108.800 0.105 0.000 2.179 264 G HA2 -0.321 3.645 3.960 0.010 0.000 0.260 264 G HA3 -0.321 3.645 3.960 0.010 0.000 0.260 264 G C 0.812 175.729 174.900 0.029 0.000 0.977 264 G CA 0.741 45.870 45.100 0.047 0.000 0.641 264 G HN 0.450 nan 8.290 nan 0.000 0.533 265 E N -0.214 120.013 120.200 0.046 0.000 2.008 265 E HA 0.052 4.408 4.350 0.010 0.000 0.191 265 E C 1.357 177.992 176.600 0.057 0.000 0.986 265 E CA 1.074 57.505 56.400 0.052 0.000 0.807 265 E CB -0.017 29.721 29.700 0.064 0.000 0.766 265 E HN 0.477 nan 8.360 nan 0.000 0.450 266 Q N 1.223 121.070 119.800 0.079 0.000 2.243 266 Q HA 0.273 4.619 4.340 0.010 0.000 0.252 266 Q C -0.755 175.348 176.000 0.171 0.000 0.909 266 Q CA -0.359 55.507 55.803 0.104 0.000 0.922 266 Q CB 0.960 29.766 28.738 0.113 0.000 1.215 266 Q HN 0.192 nan 8.270 nan 0.000 0.427 267 L N 0.970 122.272 121.223 0.131 0.000 2.416 267 L HA 0.839 5.185 4.340 0.010 0.000 0.262 267 L C -0.524 176.399 176.870 0.089 0.000 1.093 267 L CA -1.150 53.789 54.840 0.164 0.000 0.801 267 L CB 1.096 43.198 42.059 0.071 0.000 1.191 267 L HN 0.425 nan 8.230 nan 0.000 0.459 268 V N 0.865 120.798 119.914 0.031 0.000 2.735 268 V HA 0.645 4.771 4.120 0.010 0.000 0.310 268 V C -0.650 175.195 176.094 -0.416 0.000 1.061 268 V CA -0.300 61.812 62.300 -0.312 0.000 0.913 268 V CB 1.767 33.230 31.823 -0.600 0.000 1.005 268 V HN 1.074 nan 8.190 nan 0.000 0.428 269 c N 5.277 123.517 118.600 -0.601 0.000 2.779 269 c HA 0.764 5.340 4.570 0.010 0.000 0.314 269 c C -0.955 172.736 174.090 -0.665 0.000 1.231 269 c CA -0.994 55.059 56.329 -0.460 0.000 1.652 269 c CB 1.693 44.053 42.510 -0.250 0.000 2.198 269 c HN 0.905 nan 8.230 nan 0.000 0.483 270 W N 0.554 121.843 121.300 -0.019 0.000 3.031 270 W HA 0.416 5.082 4.660 0.010 0.000 0.337 270 W C -0.279 176.225 176.519 -0.026 0.000 1.187 270 W CA -0.472 56.858 57.345 -0.025 0.000 1.166 270 W CB 1.140 30.589 29.460 -0.018 0.000 1.437 270 W HN 0.732 nan 8.180 nan 0.000 0.551 271 Q N 1.731 121.651 119.800 0.201 0.000 2.283 271 Q HA 0.259 4.605 4.340 0.010 0.000 0.301 271 Q C 0.356 176.429 176.000 0.122 0.000 1.063 271 Q CA 0.204 56.075 55.803 0.113 0.000 0.952 271 Q CB 0.808 29.597 28.738 0.084 0.000 1.166 271 Q HN 0.447 nan 8.270 nan 0.000 0.381 272 A N 3.591 126.462 122.820 0.084 0.000 2.591 272 A HA 0.287 4.613 4.320 0.010 0.000 0.244 272 A C 1.253 178.893 177.584 0.093 0.000 1.031 272 A CA 0.849 52.938 52.037 0.086 0.000 0.767 272 A CB -0.757 18.277 19.000 0.057 0.000 0.942 272 A HN 1.447 nan 8.150 nan 0.000 0.514 273 G N 1.574 110.446 108.800 0.119 0.000 2.176 273 G HA2 -0.229 3.737 3.960 0.010 0.000 0.253 273 G HA3 -0.229 3.737 3.960 0.010 0.000 0.253 273 G C 0.777 175.727 174.900 0.082 0.000 0.979 273 G CA 1.205 46.373 45.100 0.113 0.000 0.641 273 G HN 2.213 nan 8.290 nan 0.000 0.530 274 T N -1.823 112.766 114.554 0.059 0.000 3.132 274 T HA 0.419 4.775 4.350 0.010 0.000 0.274 274 T C 0.800 175.388 174.700 -0.188 0.000 1.011 274 T CA 0.897 62.990 62.100 -0.011 0.000 0.899 274 T CB 0.384 69.270 68.868 0.030 0.000 1.089 274 T HN 0.373 nan 8.240 nan 0.000 0.543 275 T N 6.006 120.398 114.554 -0.269 0.000 2.822 275 T HA 0.154 4.510 4.350 0.010 0.000 0.288 275 T C -2.147 172.003 174.700 -0.917 0.000 0.991 275 T CA -0.474 61.120 62.100 -0.845 0.000 1.176 275 T CB 0.630 68.867 68.868 -1.052 0.000 0.951 275 T HN 0.247 nan 8.240 nan 0.000 0.526 276 P HA 0.110 nan 4.420 nan 0.000 0.226 276 P C 0.244 177.418 177.300 -0.210 0.000 1.783 276 P CA -0.315 62.492 63.100 -0.489 0.000 0.980 276 P CB -0.338 31.075 31.700 -0.478 0.000 1.967 277 W N 2.067 123.350 121.300 -0.029 0.000 2.331 277 W HA -0.266 4.399 4.660 0.010 0.000 0.291 277 W C 2.099 178.743 176.519 0.208 0.000 1.214 277 W CA 1.407 58.812 57.345 0.100 0.000 1.228 277 W CB -1.297 28.181 29.460 0.030 0.000 1.135 277 W HN 0.316 nan 8.180 nan 0.000 0.537 278 N N 1.559 120.506 118.700 0.412 0.000 2.364 278 N HA -0.195 4.551 4.740 0.010 0.000 0.183 278 N C 1.467 177.125 175.510 0.246 0.000 1.022 278 N CA 1.810 55.110 53.050 0.418 0.000 0.883 278 N CB -0.945 37.688 38.487 0.243 0.000 0.965 278 N HN 0.391 nan 8.380 nan 0.000 0.438 279 I N -4.241 116.375 120.570 0.077 0.000 3.793 279 I HA 0.288 4.464 4.170 0.010 0.000 0.315 279 I C -0.605 175.413 176.117 -0.164 0.000 1.275 279 I CA -0.388 60.859 61.300 -0.087 0.000 1.214 279 I CB -0.175 37.682 38.000 -0.238 0.000 1.018 279 I HN -0.159 nan 8.210 nan 0.000 0.439 280 F N 4.180 124.262 119.950 0.221 0.000 2.408 280 F HA 0.555 5.088 4.527 0.009 0.000 0.344 280 F C -2.084 173.882 175.800 0.277 0.000 1.112 280 F CA -2.865 55.309 58.000 0.291 0.000 1.096 280 F CB 0.586 39.764 39.000 0.298 0.000 1.129 280 F HN -0.131 nan 8.300 nan 0.000 0.486 281 P HA 0.169 nan 4.420 nan 0.000 0.274 281 P C -0.642 176.861 177.300 0.338 0.000 1.237 281 P CA -0.297 62.986 63.100 0.306 0.000 0.793 281 P CB 1.350 33.182 31.700 0.221 0.000 0.977 282 V N 0.104 120.136 119.914 0.197 0.000 2.881 282 V HA 0.387 4.513 4.120 0.010 0.000 0.303 282 V C 0.217 176.389 176.094 0.129 0.000 1.070 282 V CA -0.418 61.980 62.300 0.164 0.000 1.074 282 V CB 0.034 31.891 31.823 0.057 0.000 1.012 282 V HN 0.281 nan 8.190 nan 0.000 0.482 283 I N 3.061 123.697 120.570 0.111 0.000 2.362 283 I HA 0.398 4.574 4.170 0.010 0.000 0.289 283 I C 0.157 176.247 176.117 -0.044 0.000 0.994 283 I CA -0.030 61.276 61.300 0.011 0.000 1.158 283 I CB 1.802 39.782 38.000 -0.032 0.000 1.315 283 I HN 0.682 nan 8.210 nan 0.000 0.451 284 S N 7.201 122.849 115.700 -0.087 0.000 2.429 284 S HA 0.581 5.057 4.470 0.010 0.000 0.302 284 S C -0.325 174.142 174.600 -0.221 0.000 1.115 284 S CA -0.583 57.502 58.200 -0.193 0.000 1.095 284 S CB 0.801 63.874 63.200 -0.212 0.000 0.987 284 S HN 0.347 nan 8.310 nan 0.000 0.474 285 L N 4.148 125.166 121.223 -0.341 0.000 2.280 285 L HA 0.468 4.814 4.340 0.010 0.000 0.287 285 L C -1.161 175.401 176.870 -0.512 0.000 1.023 285 L CA -0.779 53.849 54.840 -0.352 0.000 0.819 285 L CB 0.480 42.324 42.059 -0.359 0.000 1.212 285 L HN 0.590 nan 8.230 nan 0.000 0.420 286 Y N 3.970 123.963 120.300 -0.510 0.000 2.327 286 Y HA 0.474 5.030 4.550 0.010 0.000 0.336 286 Y C 0.139 175.701 175.900 -0.563 0.000 1.035 286 Y CA -0.312 57.442 58.100 -0.575 0.000 1.165 286 Y CB 1.021 39.194 38.460 -0.478 0.000 1.181 286 Y HN 0.381 nan 8.280 nan 0.000 0.494 287 L N 4.241 125.043 121.223 -0.700 0.000 2.334 287 L HA 0.467 4.813 4.340 0.010 0.000 0.276 287 L C 0.095 176.751 176.870 -0.357 0.000 1.014 287 L CA -1.063 53.414 54.840 -0.603 0.000 0.815 287 L CB 1.723 43.236 42.059 -0.910 0.000 1.268 287 L HN 0.632 nan 8.230 nan 0.000 0.428 288 M N 1.538 121.079 119.600 -0.099 0.000 2.251 288 M HA 0.161 4.647 4.480 0.010 0.000 0.343 288 M C 0.476 176.886 176.300 0.183 0.000 1.245 288 M CA 0.485 55.815 55.300 0.050 0.000 1.061 288 M CB 0.635 33.282 32.600 0.079 0.000 1.723 288 M HN 0.724 nan 8.290 nan 0.000 0.449 289 G N 3.219 112.170 108.800 0.251 0.000 2.583 289 G HA2 0.267 4.233 3.960 0.010 0.000 0.280 289 G HA3 0.267 4.233 3.960 0.010 0.000 0.280 289 G C -0.052 175.014 174.900 0.276 0.000 1.376 289 G CA -0.371 44.963 45.100 0.391 0.000 1.043 289 G HN 0.877 nan 8.290 nan 0.000 0.538 290 E N -1.638 118.717 120.200 0.258 0.000 2.400 290 E HA 0.102 4.458 4.350 0.010 0.000 0.195 290 E C 0.971 177.643 176.600 0.121 0.000 1.012 290 E CA 0.164 56.661 56.400 0.162 0.000 0.875 290 E CB 0.592 30.364 29.700 0.119 0.000 0.859 290 E HN 0.303 nan 8.360 nan 0.000 0.498 291 V N -1.779 118.219 119.914 0.139 0.000 3.103 291 V HA 0.406 4.532 4.120 0.010 0.000 0.318 291 V C 0.181 176.338 176.094 0.104 0.000 1.114 291 V CA -1.040 61.323 62.300 0.104 0.000 1.020 291 V CB 1.618 33.498 31.823 0.095 0.000 1.085 291 V HN -0.193 nan 8.190 nan 0.000 0.446 292 T N 3.294 117.896 114.554 0.079 0.000 2.934 292 T HA 0.143 4.499 4.350 0.010 0.000 0.306 292 T C 0.664 175.410 174.700 0.078 0.000 1.042 292 T CA 1.083 63.224 62.100 0.069 0.000 1.145 292 T CB -0.464 68.435 68.868 0.051 0.000 0.982 292 T HN 1.030 nan 8.240 nan 0.000 0.544 293 N N 1.117 119.861 118.700 0.074 0.000 2.708 293 N HA -0.156 4.590 4.740 0.010 0.000 0.251 293 N C -0.198 175.374 175.510 0.103 0.000 1.123 293 N CA 0.902 53.997 53.050 0.075 0.000 0.739 293 N CB -0.615 37.908 38.487 0.060 0.000 1.113 293 N HN 0.734 nan 8.380 nan 0.000 0.561 294 Q N 0.657 120.536 119.800 0.132 0.000 2.340 294 Q HA 0.584 4.930 4.340 0.010 0.000 0.268 294 Q C -0.559 175.573 176.000 0.220 0.000 1.031 294 Q CA -0.274 55.639 55.803 0.183 0.000 0.804 294 Q CB 1.865 30.726 28.738 0.205 0.000 1.286 294 Q HN 0.292 nan 8.270 nan 0.000 0.448 295 S N 2.621 118.473 115.700 0.253 0.000 2.806 295 S HA 0.894 5.370 4.470 0.010 0.000 0.306 295 S C -0.709 174.081 174.600 0.317 0.000 1.167 295 S CA -0.661 57.679 58.200 0.233 0.000 0.847 295 S CB 1.347 64.613 63.200 0.109 0.000 1.216 295 S HN 0.592 nan 8.310 nan 0.000 0.532 296 F N -1.299 118.640 119.950 -0.019 0.000 2.662 296 F HA 0.859 5.393 4.527 0.011 0.000 0.312 296 F C -0.792 174.715 175.800 -0.490 0.000 1.113 296 F CA -1.301 56.542 58.000 -0.261 0.000 0.951 296 F CB 1.369 40.061 39.000 -0.514 0.000 1.344 296 F HN 0.939 nan 8.300 nan 0.000 0.462 297 R N 2.419 122.526 120.500 -0.654 0.000 2.740 297 R HA 0.839 5.185 4.340 0.010 0.000 0.282 297 R C -1.302 174.640 176.300 -0.597 0.000 0.969 297 R CA -0.914 54.580 56.100 -1.010 0.000 0.918 297 R CB 2.414 31.679 30.300 -1.725 0.000 1.175 297 R HN 0.988 nan 8.270 nan 0.000 0.464 298 I N -0.676 119.505 120.570 -0.648 0.000 2.441 298 I HA 0.496 4.672 4.170 0.010 0.000 0.295 298 I C -1.004 174.914 176.117 -0.332 0.000 0.994 298 I CA -0.727 60.265 61.300 -0.514 0.000 1.144 298 I CB 2.437 39.919 38.000 -0.864 0.000 1.314 298 I HN 0.508 nan 8.210 nan 0.000 0.445 299 T N 7.067 121.565 114.554 -0.094 0.000 2.779 299 T HA 0.560 4.916 4.350 0.010 0.000 0.280 299 T C -0.122 174.663 174.700 0.142 0.000 0.987 299 T CA -0.373 61.712 62.100 -0.025 0.000 0.966 299 T CB 1.287 70.128 68.868 -0.045 0.000 0.933 299 T HN 0.333 nan 8.240 nan 0.000 0.442 300 I N 4.094 124.727 120.570 0.106 0.000 2.377 300 I HA 0.400 4.576 4.170 0.010 0.000 0.293 300 I C 0.205 176.387 176.117 0.109 0.000 0.987 300 I CA -0.810 60.580 61.300 0.151 0.000 1.185 300 I CB 1.239 39.342 38.000 0.173 0.000 1.341 300 I HN 0.477 nan 8.210 nan 0.000 0.455 301 L N 7.535 128.761 121.223 0.005 0.000 2.421 301 L HA 0.331 4.677 4.340 0.010 0.000 0.263 301 L C -1.054 175.690 176.870 -0.210 0.000 1.122 301 L CA -1.423 53.360 54.840 -0.095 0.000 0.804 301 L CB 0.794 42.717 42.059 -0.227 0.000 1.150 301 L HN 0.346 nan 8.230 nan 0.000 0.457 302 P HA -0.175 nan 4.420 nan 0.000 0.219 302 P C 0.905 177.807 177.300 -0.663 0.000 1.146 302 P CA 1.131 63.672 63.100 -0.932 0.000 0.808 302 P CB 0.257 31.772 31.700 -0.308 0.000 0.779 303 Q N -0.356 119.065 119.800 -0.632 0.000 2.364 303 Q HA -0.137 4.209 4.340 0.010 0.000 0.209 303 Q C 2.316 178.132 176.000 -0.306 0.000 0.977 303 Q CA 1.376 56.776 55.803 -0.671 0.000 0.885 303 Q CB -0.563 27.677 28.738 -0.831 0.000 0.941 303 Q HN 0.470 nan 8.270 nan 0.000 0.464 304 Q N -1.387 118.261 119.800 -0.253 0.000 2.165 304 Q HA -0.060 4.286 4.340 0.010 0.000 0.197 304 Q C 1.056 177.057 176.000 0.002 0.000 0.952 304 Q CA 0.984 56.735 55.803 -0.086 0.000 0.848 304 Q CB 0.155 28.881 28.738 -0.021 0.000 0.931 304 Q HN 0.682 nan 8.270 nan 0.000 0.470 305 Y N -1.290 119.003 120.300 -0.011 0.000 2.466 305 Y HA 0.378 4.934 4.550 0.011 0.000 0.272 305 Y C 0.010 175.902 175.900 -0.013 0.000 1.169 305 Y CA -0.265 57.812 58.100 -0.038 0.000 1.285 305 Y CB 0.010 38.433 38.460 -0.061 0.000 1.078 305 Y HN -0.171 nan 8.280 nan 0.000 0.523 306 L N 3.224 124.408 121.223 -0.064 0.000 2.283 306 L HA 0.436 4.782 4.340 0.010 0.000 0.281 306 L C 0.028 177.008 176.870 0.183 0.000 1.033 306 L CA -0.606 54.268 54.840 0.057 0.000 0.848 306 L CB 1.078 43.035 42.059 -0.171 0.000 1.226 306 L HN 0.129 nan 8.230 nan 0.000 0.429 307 R N 5.726 126.357 120.500 0.219 0.000 2.298 307 R HA 0.317 4.663 4.340 0.010 0.000 0.310 307 R C -2.321 174.173 176.300 0.323 0.000 1.068 307 R CA -1.384 54.850 56.100 0.223 0.000 0.957 307 R CB 0.973 31.352 30.300 0.132 0.000 1.003 307 R HN 0.220 nan 8.270 nan 0.000 0.454 308 P HA 0.012 nan 4.420 nan 0.000 0.271 308 P C -0.843 176.494 177.300 0.063 0.000 1.220 308 P CA -0.114 63.102 63.100 0.194 0.000 0.768 308 P CB 1.172 32.986 31.700 0.189 0.000 0.848 309 V N 0.482 120.387 119.914 -0.016 0.000 2.914 309 V HA 0.507 4.633 4.120 0.010 0.000 0.314 309 V C -0.112 175.948 176.094 -0.057 0.000 1.084 309 V CA -1.226 61.064 62.300 -0.016 0.000 0.963 309 V CB 2.028 33.856 31.823 0.008 0.000 1.025 309 V HN 0.406 nan 8.190 nan 0.000 0.432 310 E N 1.554 121.731 120.200 -0.038 0.000 2.373 310 E HA 0.171 4.527 4.350 0.010 0.000 0.267 310 E C -1.000 175.571 176.600 -0.048 0.000 1.032 310 E CA -0.323 56.051 56.400 -0.043 0.000 0.889 310 E CB 0.926 30.608 29.700 -0.029 0.000 0.984 310 E HN 0.781 nan 8.360 nan 0.000 0.425 311 D N 2.416 122.783 120.400 -0.055 0.000 2.336 311 D HA -0.008 4.638 4.640 0.010 0.000 0.249 311 D C 0.910 177.188 176.300 -0.037 0.000 1.213 311 D CA -0.393 53.576 54.000 -0.053 0.000 0.870 311 D CB 1.116 41.880 40.800 -0.061 0.000 1.076 311 D HN 0.304 nan 8.370 nan 0.000 0.483 312 V N 2.084 121.979 119.914 -0.032 0.000 3.383 312 V HA 0.166 4.292 4.120 0.010 0.000 0.272 312 V C 0.964 177.044 176.094 -0.024 0.000 1.181 312 V CA 0.632 62.917 62.300 -0.024 0.000 1.171 312 V CB -1.297 30.514 31.823 -0.019 0.000 0.800 312 V HN 0.488 nan 8.190 nan 0.000 0.515 313 A N 0.207 123.009 122.820 -0.030 0.000 2.246 313 A HA 0.506 4.832 4.320 0.010 0.000 0.291 313 A C 1.375 178.943 177.584 -0.025 0.000 1.103 313 A CA 0.430 52.450 52.037 -0.029 0.000 0.844 313 A CB 0.706 19.684 19.000 -0.036 0.000 1.136 313 A HN 0.289 nan 8.150 nan 0.000 0.500 314 T N 0.018 114.558 114.554 -0.022 0.000 3.118 314 T HA 0.066 4.422 4.350 0.010 0.000 0.260 314 T C 0.714 175.402 174.700 -0.019 0.000 1.139 314 T CA 1.153 63.242 62.100 -0.018 0.000 1.085 314 T CB -0.601 68.257 68.868 -0.016 0.000 0.934 314 T HN 0.552 nan 8.240 nan 0.000 0.518 315 S N 1.550 117.235 115.700 -0.025 0.000 2.601 315 S HA 0.321 4.797 4.470 0.010 0.000 0.271 315 S C 0.048 174.633 174.600 -0.024 0.000 1.305 315 S CA -0.569 57.617 58.200 -0.024 0.000 1.022 315 S CB 1.263 64.444 63.200 -0.032 0.000 0.940 315 S HN 0.452 nan 8.310 nan 0.000 0.525 316 Q N 1.434 121.224 119.800 -0.017 0.000 2.824 316 Q HA 0.256 4.602 4.340 0.010 0.000 0.371 316 Q C -1.120 174.873 176.000 -0.011 0.000 1.071 316 Q CA -0.329 55.465 55.803 -0.015 0.000 1.064 316 Q CB 0.335 29.069 28.738 -0.006 0.000 1.332 316 Q HN 0.516 nan 8.270 nan 0.000 0.445 317 D N 0.211 120.597 120.400 -0.023 0.000 2.437 317 D HA 0.182 4.828 4.640 0.010 0.000 0.259 317 D C -0.440 175.835 176.300 -0.041 0.000 1.118 317 D CA -0.408 53.585 54.000 -0.013 0.000 1.017 317 D CB 0.866 41.651 40.800 -0.024 0.000 1.120 317 D HN 0.043 nan 8.370 nan 0.000 0.541 318 D N 0.223 120.615 120.400 -0.013 0.000 2.316 318 D HA 0.243 4.889 4.640 0.010 0.000 0.245 318 D C -0.458 175.646 176.300 -0.326 0.000 1.171 318 D CA -0.053 53.866 54.000 -0.135 0.000 0.856 318 D CB 0.389 41.233 40.800 0.074 0.000 1.090 318 D HN 0.150 nan 8.370 nan 0.000 0.476 319 c N 2.800 121.071 118.600 -0.548 0.000 2.529 319 c HA 0.671 5.247 4.570 0.010 0.000 0.329 319 c C -0.596 173.099 174.090 -0.659 0.000 1.194 319 c CA -0.753 55.300 56.329 -0.460 0.000 1.779 319 c CB 0.295 42.675 42.510 -0.216 0.000 2.322 319 c HN 0.552 nan 8.230 nan 0.000 0.500 320 Y N -0.160 120.199 120.300 0.098 0.000 2.571 320 Y HA 0.533 5.088 4.550 0.010 0.000 0.341 320 Y C -0.085 175.929 175.900 0.189 0.000 1.076 320 Y CA -0.972 57.224 58.100 0.160 0.000 1.029 320 Y CB 1.329 39.922 38.460 0.222 0.000 1.308 320 Y HN 0.446 nan 8.280 nan 0.000 0.461 321 K N 1.226 121.812 120.400 0.310 0.000 2.203 321 K HA 0.380 4.706 4.320 0.010 0.000 0.251 321 K C -1.383 175.302 176.600 0.141 0.000 0.944 321 K CA -0.982 55.420 56.287 0.192 0.000 0.829 321 K CB 1.819 34.379 32.500 0.099 0.000 1.125 321 K HN 0.513 nan 8.250 nan 0.000 0.430 322 F N 2.125 121.863 119.950 -0.354 0.000 2.533 322 F HA 0.080 4.612 4.527 0.009 0.000 0.378 322 F C 0.513 176.264 175.800 -0.083 0.000 1.070 322 F CA -0.457 57.328 58.000 -0.358 0.000 1.172 322 F CB 0.285 38.770 39.000 -0.857 0.000 1.085 322 F HN 0.625 nan 8.300 nan 0.000 0.552 323 A N 7.958 130.627 122.820 -0.252 0.000 2.640 323 A HA 0.401 4.727 4.320 0.010 0.000 0.282 323 A C 0.095 177.490 177.584 -0.314 0.000 1.357 323 A CA -0.245 51.681 52.037 -0.185 0.000 0.946 323 A CB -1.066 17.920 19.000 -0.023 0.000 1.065 323 A HN 0.614 nan 8.150 nan 0.000 0.541 324 I N 0.383 120.538 120.570 -0.691 0.000 2.436 324 I HA 0.350 4.526 4.170 0.010 0.000 0.289 324 I C -0.425 175.660 176.117 -0.054 0.000 1.010 324 I CA -0.254 60.786 61.300 -0.434 0.000 1.098 324 I CB 2.228 39.836 38.000 -0.653 0.000 1.266 324 I HN 0.069 nan 8.210 nan 0.000 0.434 325 S N 4.534 120.258 115.700 0.040 0.000 2.568 325 S HA 0.378 4.854 4.470 0.010 0.000 0.293 325 S C -0.706 173.702 174.600 -0.320 0.000 1.089 325 S CA -0.677 57.479 58.200 -0.073 0.000 0.945 325 S CB 2.130 65.275 63.200 -0.092 0.000 1.077 325 S HN 0.618 nan 8.310 nan 0.000 0.485 326 Q N 1.227 120.494 119.800 -0.889 0.000 2.327 326 Q HA 0.490 4.836 4.340 0.010 0.000 0.254 326 Q C -0.583 175.217 176.000 -0.334 0.000 0.952 326 Q CA -0.104 55.185 55.803 -0.856 0.000 0.884 326 Q CB 0.845 28.925 28.738 -1.097 0.000 1.224 326 Q HN 0.629 nan 8.270 nan 0.000 0.422 327 S N 1.137 116.726 115.700 -0.185 0.000 2.568 327 S HA 0.438 4.914 4.470 0.010 0.000 0.293 327 S C -0.144 174.400 174.600 -0.093 0.000 1.089 327 S CA -0.190 57.938 58.200 -0.119 0.000 0.945 327 S CB 1.615 64.760 63.200 -0.092 0.000 1.077 327 S HN 0.712 nan 8.310 nan 0.000 0.485 328 S N 0.705 116.348 115.700 -0.094 0.000 2.650 328 S HA 0.171 4.647 4.470 0.010 0.000 0.240 328 S C 0.566 175.073 174.600 -0.156 0.000 1.007 328 S CA 0.317 58.461 58.200 -0.093 0.000 0.984 328 S CB -0.147 63.017 63.200 -0.060 0.000 0.910 328 S HN 0.909 nan 8.310 nan 0.000 0.509 329 T N -1.919 112.534 114.554 -0.168 0.000 3.393 329 T HA 0.636 4.992 4.350 0.010 0.000 0.298 329 T C 0.766 175.319 174.700 -0.246 0.000 1.004 329 T CA 0.022 61.996 62.100 -0.209 0.000 0.956 329 T CB 0.101 68.877 68.868 -0.153 0.000 1.182 329 T HN 1.307 nan 8.240 nan 0.000 0.497 330 G N 1.009 109.665 108.800 -0.240 0.000 2.592 330 G HA2 0.009 3.975 3.960 0.010 0.000 0.684 330 G HA3 0.009 3.975 3.960 0.010 0.000 0.684 330 G C -0.504 174.327 174.900 -0.115 0.000 1.291 330 G CA -0.668 44.313 45.100 -0.198 0.000 0.891 330 G HN 0.462 nan 8.290 nan 0.000 0.544 331 T N 0.055 114.569 114.554 -0.066 0.000 2.884 331 T HA 0.492 4.848 4.350 0.010 0.000 0.298 331 T C 0.356 175.019 174.700 -0.061 0.000 0.998 331 T CA 0.131 62.211 62.100 -0.033 0.000 1.124 331 T CB 1.317 70.188 68.868 0.005 0.000 0.931 331 T HN 1.110 nan 8.240 nan 0.000 0.531 332 V N 5.109 124.997 119.914 -0.043 0.000 2.376 332 V HA 0.311 4.437 4.120 0.010 0.000 0.287 332 V C 0.023 176.119 176.094 0.002 0.000 1.015 332 V CA -0.699 61.581 62.300 -0.034 0.000 0.834 332 V CB 1.377 33.175 31.823 -0.041 0.000 1.001 332 V HN 0.900 nan 8.190 nan 0.000 0.428 333 M N 4.673 124.290 119.600 0.029 0.000 2.557 333 M HA 0.355 4.841 4.480 0.010 0.000 0.328 333 M C 0.996 177.347 176.300 0.084 0.000 1.423 333 M CA 0.202 55.536 55.300 0.056 0.000 1.418 333 M CB 0.404 33.051 32.600 0.079 0.000 1.381 333 M HN 0.798 nan 8.290 nan 0.000 0.467 334 G N 1.045 109.885 108.800 0.068 0.000 2.508 334 G HA2 0.479 4.445 3.960 0.010 0.000 0.278 334 G HA3 0.479 4.445 3.960 0.010 0.000 0.278 334 G C 0.871 175.830 174.900 0.098 0.000 1.389 334 G CA -0.032 45.113 45.100 0.074 0.000 1.050 334 G HN 0.722 nan 8.290 nan 0.000 0.522 335 A N -1.129 121.751 122.820 0.101 0.000 1.940 335 A HA -0.040 4.286 4.320 0.010 0.000 0.219 335 A C 2.525 180.184 177.584 0.124 0.000 1.176 335 A CA 2.873 54.983 52.037 0.121 0.000 0.631 335 A CB -0.898 18.226 19.000 0.206 0.000 0.814 335 A HN 1.313 nan 8.150 nan 0.000 0.446 336 V N -2.543 117.438 119.914 0.113 0.000 2.809 336 V HA -0.105 4.021 4.120 0.010 0.000 0.256 336 V C 1.986 178.151 176.094 0.118 0.000 1.080 336 V CA 1.288 63.649 62.300 0.102 0.000 1.102 336 V CB -0.813 31.062 31.823 0.086 0.000 0.705 336 V HN 0.388 nan 8.190 nan 0.000 0.475 337 I N 0.163 120.817 120.570 0.140 0.000 2.333 337 I HA -0.061 4.115 4.170 0.010 0.000 0.246 337 I C 2.597 178.914 176.117 0.333 0.000 1.106 337 I CA 1.770 63.193 61.300 0.205 0.000 1.411 337 I CB -0.919 37.169 38.000 0.147 0.000 1.082 337 I HN 0.335 nan 8.210 nan 0.000 0.420 338 M N 0.024 119.777 119.600 0.256 0.000 2.319 338 M HA -0.083 4.403 4.480 0.010 0.000 0.265 338 M C 0.541 176.958 176.300 0.196 0.000 1.068 338 M CA 0.702 56.170 55.300 0.280 0.000 1.118 338 M CB -0.366 32.320 32.600 0.143 0.000 1.395 338 M HN 0.109 nan 8.290 nan 0.000 0.435 339 E N 0.707 120.959 120.200 0.086 0.000 2.465 339 E HA 0.073 4.429 4.350 0.010 0.000 0.260 339 E C 1.019 177.521 176.600 -0.162 0.000 0.980 339 E CA 0.523 56.916 56.400 -0.013 0.000 0.927 339 E CB 0.195 29.904 29.700 0.016 0.000 0.934 339 E HN 0.521 nan 8.360 nan 0.000 0.459 340 G N 3.017 111.717 108.800 -0.167 0.000 2.184 340 G HA2 -0.311 3.655 3.960 0.010 0.000 0.264 340 G HA3 -0.311 3.655 3.960 0.010 0.000 0.264 340 G C -0.104 174.512 174.900 -0.472 0.000 0.975 340 G CA 0.063 44.984 45.100 -0.298 0.000 0.642 340 G HN 0.455 nan 8.290 nan 0.000 0.536 341 F N -1.137 118.861 119.950 0.079 0.000 2.507 341 F HA 0.662 5.195 4.527 0.010 0.000 0.327 341 F C 0.143 176.008 175.800 0.109 0.000 1.068 341 F CA -1.598 56.466 58.000 0.106 0.000 0.965 341 F CB 1.282 40.380 39.000 0.163 0.000 1.192 341 F HN 0.004 nan 8.300 nan 0.000 0.476 342 Y N 2.389 122.763 120.300 0.123 0.000 2.341 342 Y HA 0.602 5.158 4.550 0.010 0.000 0.340 342 Y C -0.959 174.804 175.900 -0.228 0.000 0.997 342 Y CA -1.409 56.658 58.100 -0.055 0.000 1.149 342 Y CB 0.835 39.244 38.460 -0.085 0.000 1.171 342 Y HN 0.265 nan 8.280 nan 0.000 0.494 343 V N 7.372 126.975 119.914 -0.518 0.000 2.409 343 V HA 0.377 4.503 4.120 0.010 0.000 0.291 343 V C -0.703 174.830 176.094 -0.935 0.000 1.020 343 V CA -0.993 60.809 62.300 -0.829 0.000 0.848 343 V CB 1.406 32.820 31.823 -0.681 0.000 0.990 343 V HN 0.539 nan 8.190 nan 0.000 0.430 344 V N 5.666 124.948 119.914 -1.053 0.000 2.347 344 V HA 0.417 4.543 4.120 0.010 0.000 0.280 344 V C -0.414 175.155 176.094 -0.876 0.000 1.021 344 V CA -0.322 61.489 62.300 -0.816 0.000 0.847 344 V CB 1.068 32.523 31.823 -0.612 0.000 0.990 344 V HN 0.713 nan 8.190 nan 0.000 0.444 345 F N 2.979 122.413 119.950 -0.861 0.000 2.451 345 F HA 0.273 4.806 4.527 0.010 0.000 0.356 345 F C 0.842 176.268 175.800 -0.622 0.000 1.178 345 F CA -0.371 57.056 58.000 -0.954 0.000 1.210 345 F CB 0.436 38.323 39.000 -1.854 0.000 1.504 345 F HN 0.425 nan 8.300 nan 0.000 0.598 346 D N 3.180 123.445 120.400 -0.225 0.000 2.558 346 D HA 0.106 4.752 4.640 0.010 0.000 0.221 346 D C 1.408 177.724 176.300 0.027 0.000 1.143 346 D CA 0.050 54.001 54.000 -0.082 0.000 1.010 346 D CB 0.226 40.990 40.800 -0.060 0.000 1.068 346 D HN 0.443 nan 8.370 nan 0.000 0.511 347 R N 1.454 122.005 120.500 0.086 0.000 2.096 347 R HA -0.120 4.226 4.340 0.010 0.000 0.235 347 R C 2.092 178.504 176.300 0.187 0.000 1.127 347 R CA 1.457 57.701 56.100 0.240 0.000 0.968 347 R CB -0.051 30.428 30.300 0.299 0.000 0.861 347 R HN 0.342 nan 8.270 nan 0.000 0.440 348 A N 1.085 123.983 122.820 0.130 0.000 1.933 348 A HA -0.143 4.183 4.320 0.010 0.000 0.218 348 A C 1.742 179.358 177.584 0.054 0.000 1.175 348 A CA 1.285 53.379 52.037 0.096 0.000 0.628 348 A CB -0.153 18.892 19.000 0.075 0.000 0.814 348 A HN 0.225 nan 8.150 nan 0.000 0.444 349 R N -1.309 119.204 120.500 0.021 0.000 2.509 349 R HA 0.197 4.543 4.340 0.010 0.000 0.300 349 R C -0.499 175.803 176.300 0.003 0.000 0.985 349 R CA -0.108 55.981 56.100 -0.019 0.000 1.092 349 R CB 0.209 30.448 30.300 -0.101 0.000 1.237 349 R HN 0.401 nan 8.270 nan 0.000 0.546 350 K N 1.672 122.110 120.400 0.064 0.000 3.148 350 K HA -0.243 4.083 4.320 0.010 0.000 0.267 350 K C -0.703 175.954 176.600 0.094 0.000 0.996 350 K CA 0.998 57.345 56.287 0.099 0.000 0.737 350 K CB -1.227 31.311 32.500 0.065 0.000 1.308 350 K HN 0.460 nan 8.250 nan 0.000 0.470 351 R N -0.735 119.814 120.500 0.082 0.000 2.739 351 R HA 0.693 5.039 4.340 0.010 0.000 0.271 351 R C -0.932 175.419 176.300 0.085 0.000 1.010 351 R CA -1.149 55.016 56.100 0.108 0.000 0.897 351 R CB 1.347 31.684 30.300 0.061 0.000 1.236 351 R HN 0.053 nan 8.270 nan 0.000 0.466 352 I N 1.035 121.655 120.570 0.083 0.000 2.436 352 I HA 0.449 4.625 4.170 0.010 0.000 0.289 352 I C 0.077 176.069 176.117 -0.208 0.000 1.010 352 I CA -0.862 60.303 61.300 -0.224 0.000 1.098 352 I CB 2.282 40.059 38.000 -0.371 0.000 1.266 352 I HN 0.868 nan 8.210 nan 0.000 0.434 353 G N 5.237 113.676 108.800 -0.602 0.000 2.389 353 G HA2 0.721 4.687 3.960 0.010 0.000 0.328 353 G HA3 0.721 4.687 3.960 0.010 0.000 0.328 353 G C -1.306 173.044 174.900 -0.917 0.000 1.133 353 G CA -0.236 44.254 45.100 -1.017 0.000 0.891 353 G HN 0.326 nan 8.290 nan 0.000 0.485 354 F N 0.450 120.052 119.950 -0.580 0.000 2.540 354 F HA 0.736 5.269 4.527 0.010 0.000 0.317 354 F C 0.422 176.055 175.800 -0.277 0.000 1.104 354 F CA -0.533 57.246 58.000 -0.368 0.000 0.913 354 F CB 2.710 41.557 39.000 -0.256 0.000 1.170 354 F HN 0.718 nan 8.300 nan 0.000 0.450 355 A N 1.523 124.364 122.820 0.035 0.000 2.587 355 A HA 0.751 5.077 4.320 0.010 0.000 0.293 355 A C -1.402 176.403 177.584 0.368 0.000 1.087 355 A CA -0.853 51.276 52.037 0.153 0.000 0.692 355 A CB 1.130 20.119 19.000 -0.018 0.000 1.291 355 A HN 0.450 nan 8.150 nan 0.000 0.407 356 V N 1.761 121.885 119.914 0.349 0.000 2.540 356 V HA 0.230 4.356 4.120 0.010 0.000 0.297 356 V C 1.221 177.429 176.094 0.191 0.000 1.024 356 V CA 0.590 63.048 62.300 0.264 0.000 1.105 356 V CB 1.022 32.898 31.823 0.089 0.000 0.938 356 V HN 0.945 nan 8.190 nan 0.000 0.482 357 S N 4.201 119.972 115.700 0.118 0.000 2.592 357 S HA 0.409 4.885 4.470 0.010 0.000 0.271 357 S C 1.397 176.041 174.600 0.073 0.000 1.326 357 S CA -0.092 58.170 58.200 0.103 0.000 1.024 357 S CB 1.400 64.635 63.200 0.058 0.000 0.921 357 S HN 0.990 nan 8.310 nan 0.000 0.527 358 A N 2.482 125.329 122.820 0.044 0.000 2.024 358 A HA -0.082 4.244 4.320 0.010 0.000 0.220 358 A C 1.778 179.435 177.584 0.121 0.000 1.164 358 A CA 1.503 53.575 52.037 0.059 0.000 0.643 358 A CB -1.266 17.723 19.000 -0.017 0.000 0.806 358 A HN 1.292 nan 8.150 nan 0.000 0.451 359 c N 0.395 119.031 118.600 0.060 0.000 2.339 359 c HA 0.491 5.067 4.570 0.010 0.000 0.361 359 c C 0.719 174.768 174.090 -0.069 0.000 1.378 359 c CA -0.939 55.388 56.329 -0.004 0.000 1.763 359 c CB -2.336 40.163 42.510 -0.018 0.000 2.632 359 c HN 0.606 nan 8.230 nan 0.000 0.576 360 H N -0.558 118.410 119.070 -0.170 0.000 2.757 360 H HA 0.422 4.984 4.556 0.010 0.000 0.370 360 H C -0.311 174.825 175.328 -0.320 0.000 1.172 360 H CA -0.238 55.643 56.048 -0.279 0.000 1.426 360 H CB 0.371 29.940 29.762 -0.321 0.000 1.438 360 H HN 0.237 nan 8.280 nan 0.000 0.612 361 V N 2.693 122.403 119.914 -0.341 0.000 2.614 361 V HA 0.033 4.159 4.120 0.010 0.000 0.291 361 V C 0.744 176.577 176.094 -0.435 0.000 1.049 361 V CA -0.136 61.956 62.300 -0.346 0.000 1.038 361 V CB 0.428 32.077 31.823 -0.290 0.000 0.980 361 V HN 0.734 nan 8.190 nan 0.000 0.481 362 H N 2.694 121.585 119.070 -0.298 0.000 2.463 362 H HA 0.547 5.109 4.556 0.010 0.000 0.332 362 H C -0.729 174.430 175.328 -0.283 0.000 1.127 362 H CA -0.436 55.464 56.048 -0.247 0.000 1.238 362 H CB 2.106 31.737 29.762 -0.220 0.000 1.478 362 H HN 0.855 nan 8.280 nan 0.000 0.499 363 D N 0.614 120.973 120.400 -0.068 0.000 2.645 363 D HA 0.134 4.780 4.640 0.010 0.000 0.228 363 D C 0.720 177.014 176.300 -0.009 0.000 1.148 363 D CA -0.460 53.440 54.000 -0.167 0.000 0.860 363 D CB 1.775 42.392 40.800 -0.305 0.000 1.548 363 D HN 0.449 nan 8.370 nan 0.000 0.460 364 E N 1.202 121.449 120.200 0.079 0.000 2.058 364 E HA -0.127 4.229 4.350 0.010 0.000 0.194 364 E C 1.080 177.834 176.600 0.258 0.000 0.997 364 E CA 1.343 57.859 56.400 0.194 0.000 0.801 364 E CB -0.036 29.839 29.700 0.291 0.000 0.746 364 E HN 0.641 nan 8.360 nan 0.000 0.450 365 F N -1.420 118.549 119.950 0.032 0.000 2.798 365 F HA 0.434 4.967 4.527 0.010 0.000 0.328 365 F C 0.347 176.168 175.800 0.035 0.000 1.098 365 F CA -0.767 57.255 58.000 0.036 0.000 1.172 365 F CB 0.623 39.646 39.000 0.037 0.000 1.072 365 F HN -0.330 nan 8.300 nan 0.000 0.555 366 R N 0.237 120.488 120.500 -0.414 0.000 2.837 366 R HA 0.661 5.007 4.340 0.010 0.000 0.271 366 R C -1.152 175.035 176.300 -0.189 0.000 0.993 366 R CA -0.858 55.028 56.100 -0.358 0.000 0.931 366 R CB 2.018 31.967 30.300 -0.584 0.000 1.206 366 R HN 0.090 nan 8.270 nan 0.000 0.474 367 T N -0.177 114.303 114.554 -0.124 0.000 2.933 367 T HA 0.590 4.946 4.350 0.010 0.000 0.305 367 T C -0.939 173.716 174.700 -0.075 0.000 1.092 367 T CA -0.518 61.529 62.100 -0.088 0.000 1.008 367 T CB 1.420 70.261 68.868 -0.045 0.000 1.102 367 T HN 0.682 nan 8.240 nan 0.000 0.469 368 A N 2.675 125.440 122.820 -0.091 0.000 2.511 368 A HA 0.670 4.996 4.320 0.010 0.000 0.242 368 A C 0.555 178.167 177.584 0.048 0.000 1.069 368 A CA 0.243 52.256 52.037 -0.039 0.000 0.763 368 A CB -0.477 18.390 19.000 -0.223 0.000 1.001 368 A HN 1.466 nan 8.150 nan 0.000 0.498 369 A N 1.699 124.619 122.820 0.167 0.000 2.556 369 A HA 0.688 5.014 4.320 0.010 0.000 0.294 369 A C -1.034 176.649 177.584 0.165 0.000 1.091 369 A CA -0.472 51.648 52.037 0.140 0.000 0.704 369 A CB 1.568 20.593 19.000 0.041 0.000 1.300 369 A HN 1.320 nan 8.150 nan 0.000 0.406 370 V N 1.488 121.473 119.914 0.118 0.000 2.444 370 V HA 0.555 4.681 4.120 0.010 0.000 0.294 370 V C -0.464 175.579 176.094 -0.085 0.000 1.022 370 V CA -0.331 61.970 62.300 0.001 0.000 0.850 370 V CB 1.150 33.035 31.823 0.103 0.000 0.992 370 V HN 0.939 nan 8.190 nan 0.000 0.426 371 E N 2.405 122.456 120.200 -0.248 0.000 2.314 371 E HA 0.833 5.189 4.350 0.010 0.000 0.272 371 E C -0.109 176.186 176.600 -0.509 0.000 0.884 371 E CA -0.669 55.581 56.400 -0.251 0.000 0.753 371 E CB 2.900 32.595 29.700 -0.008 0.000 1.213 371 E HN 0.900 nan 8.360 nan 0.000 0.432 372 G N 1.713 110.085 108.800 -0.714 0.000 2.495 372 G HA2 0.462 4.428 3.960 0.010 0.000 0.294 372 G HA3 0.462 4.428 3.960 0.010 0.000 0.294 372 G C -2.942 171.744 174.900 -0.357 0.000 1.397 372 G CA -0.804 43.752 45.100 -0.907 0.000 0.790 372 G HN 0.363 nan 8.290 nan 0.000 0.486 373 P HA 0.708 nan 4.420 nan 0.000 0.282 373 P C -1.428 175.729 177.300 -0.238 0.000 1.259 373 P CA -0.431 62.641 63.100 -0.046 0.000 0.826 373 P CB 1.276 33.112 31.700 0.226 0.000 1.064 374 F N -0.368 119.587 119.950 0.008 0.000 2.538 374 F HA 0.393 4.927 4.527 0.011 0.000 0.325 374 F C 0.438 176.276 175.800 0.063 0.000 1.066 374 F CA -1.004 57.026 58.000 0.050 0.000 0.946 374 F CB 1.821 40.886 39.000 0.109 0.000 1.199 374 F HN 0.030 nan 8.300 nan 0.000 0.473 375 V N 1.758 121.795 119.914 0.206 0.000 2.509 375 V HA 0.699 4.825 4.120 0.010 0.000 0.284 375 V C -0.708 175.459 176.094 0.122 0.000 1.047 375 V CA 0.189 62.572 62.300 0.138 0.000 0.952 375 V CB 1.328 33.200 31.823 0.083 0.000 0.988 375 V HN 0.823 nan 8.190 nan 0.000 0.469 376 T N 7.949 122.555 114.554 0.087 0.000 3.143 376 T HA 0.444 4.800 4.350 0.010 0.000 0.312 376 T C -0.622 174.100 174.700 0.037 0.000 0.986 376 T CA -0.385 61.739 62.100 0.040 0.000 1.024 376 T CB 1.015 69.897 68.868 0.023 0.000 1.030 376 T HN 0.608 nan 8.240 nan 0.000 0.448 377 L N 2.577 123.813 121.223 0.021 0.000 2.418 377 L HA 0.398 4.744 4.340 0.010 0.000 0.265 377 L C 0.262 177.142 176.870 0.016 0.000 1.143 377 L CA -0.524 54.329 54.840 0.021 0.000 0.809 377 L CB 0.300 42.367 42.059 0.014 0.000 1.124 377 L HN 0.729 nan 8.230 nan 0.000 0.456 378 D N 1.694 122.105 120.400 0.019 0.000 2.723 378 D HA -0.217 4.429 4.640 0.010 0.000 0.236 378 D C 1.113 177.425 176.300 0.020 0.000 1.138 378 D CA 0.733 54.743 54.000 0.015 0.000 0.676 378 D CB -0.564 40.240 40.800 0.006 0.000 1.069 378 D HN 0.628 nan 8.370 nan 0.000 0.430 379 M N -0.404 119.214 119.600 0.030 0.000 2.213 379 M HA -0.159 4.327 4.480 0.010 0.000 0.263 379 M C 1.938 178.263 176.300 0.040 0.000 1.062 379 M CA 1.256 56.578 55.300 0.037 0.000 1.105 379 M CB -0.031 32.599 32.600 0.048 0.000 1.385 379 M HN -0.037 nan 8.290 nan 0.000 0.417 380 E N 0.574 120.795 120.200 0.036 0.000 2.204 380 E HA -0.165 4.191 4.350 0.010 0.000 0.195 380 E C 1.222 177.839 176.600 0.029 0.000 0.990 380 E CA 1.022 57.443 56.400 0.035 0.000 0.821 380 E CB -0.489 29.227 29.700 0.026 0.000 0.750 380 E HN 0.499 nan 8.360 nan 0.000 0.477 381 D N -0.297 120.116 120.400 0.021 0.000 2.378 381 D HA -0.084 4.562 4.640 0.010 0.000 0.222 381 D C 1.390 177.705 176.300 0.026 0.000 0.980 381 D CA 0.349 54.358 54.000 0.015 0.000 0.907 381 D CB -0.255 40.547 40.800 0.003 0.000 0.899 381 D HN 0.197 nan 8.370 nan 0.000 0.527 382 c N 0.332 118.958 118.600 0.043 0.000 2.533 382 c HA 0.221 4.797 4.570 0.010 0.000 0.272 382 c C 1.659 175.809 174.090 0.100 0.000 1.371 382 c CA -0.307 56.060 56.329 0.063 0.000 1.758 382 c CB -0.775 41.780 42.510 0.076 0.000 1.972 382 c HN 0.239 nan 8.230 nan 0.000 0.522 383 G N -0.648 108.210 108.800 0.097 0.000 2.406 383 G HA2 0.348 4.314 3.960 0.010 0.000 0.251 383 G HA3 0.348 4.314 3.960 0.010 0.000 0.251 383 G C -0.795 174.200 174.900 0.159 0.000 1.271 383 G CA 0.068 45.247 45.100 0.131 0.000 0.859 383 G HN 0.422 nan 8.290 nan 0.000 0.540 384 Y N 3.066 123.422 120.300 0.092 0.000 2.304 384 Y HA 0.382 4.938 4.550 0.010 0.000 0.327 384 Y C 0.834 176.783 175.900 0.081 0.000 1.209 384 Y CA -0.266 57.897 58.100 0.105 0.000 1.299 384 Y CB 0.667 39.221 38.460 0.157 0.000 1.249 384 Y HN 0.791 nan 8.280 nan 0.000 0.519 385 N N 0.000 118.267 118.700 -0.722 0.000 1.763 385 N HA 0.000 4.746 4.740 0.010 0.000 0.220 385 N CA 0.000 52.680 53.050 -0.617 0.000 0.885 385 N CB 0.000 38.349 38.487 -0.230 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667