REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dm6_1_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 XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLXXX DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.614 176.600 0.024 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.721 29.700 0.036 0.000 0.812 2 M N 1.060 120.693 119.600 0.055 0.000 2.534 2 M HA 0.151 4.584 4.480 -0.079 0.000 0.263 2 M C 0.638 176.981 176.300 0.072 0.000 1.152 2 M CA 0.383 55.735 55.300 0.086 0.000 1.145 2 M CB 0.906 33.569 32.600 0.104 0.000 1.333 2 M HN -0.192 nan 8.290 nan 0.000 0.477 3 V N 2.723 122.668 119.914 0.052 0.000 2.694 3 V HA -0.108 3.965 4.120 -0.079 0.000 0.306 3 V C 0.562 176.674 176.094 0.030 0.000 1.054 3 V CA 0.681 63.010 62.300 0.048 0.000 1.161 3 V CB 0.149 31.993 31.823 0.035 0.000 0.916 3 V HN 0.539 nan 8.190 nan 0.000 0.490 4 D N 2.670 123.094 120.400 0.040 0.000 2.981 4 D HA -0.161 4.431 4.640 -0.079 0.000 0.223 4 D C 0.911 177.238 176.300 0.044 0.000 1.151 4 D CA 1.075 55.094 54.000 0.033 0.000 0.827 4 D CB -0.544 40.265 40.800 0.014 0.000 1.101 4 D HN 0.965 nan 8.370 nan 0.000 0.426 5 N N 0.317 119.058 118.700 0.068 0.000 2.383 5 N HA -0.019 4.674 4.740 -0.079 0.000 0.192 5 N C 0.367 175.915 175.510 0.062 0.000 1.141 5 N CA 0.257 53.375 53.050 0.114 0.000 0.851 5 N CB 0.018 38.597 38.487 0.154 0.000 0.976 5 N HN 0.345 nan 8.380 nan 0.000 0.465 6 L N 0.171 121.407 121.223 0.021 0.000 2.356 6 L HA 0.555 4.847 4.340 -0.079 0.000 0.277 6 L C 0.021 176.831 176.870 -0.101 0.000 0.996 6 L CA -0.850 53.966 54.840 -0.040 0.000 0.822 6 L CB 1.705 43.782 42.059 0.029 0.000 1.256 6 L HN -0.144 nan 8.230 nan 0.000 0.413 7 R N 1.102 121.361 120.500 -0.402 0.000 2.923 7 R HA 0.949 5.242 4.340 -0.079 0.000 0.252 7 R C -0.255 175.631 176.300 -0.690 0.000 1.130 7 R CA -0.773 55.059 56.100 -0.446 0.000 1.043 7 R CB 2.103 32.172 30.300 -0.385 0.000 1.205 7 R HN 0.791 nan 8.270 nan 0.000 0.495 8 G N 0.082 108.670 108.800 -0.354 0.000 2.368 8 G HA2 0.254 4.167 3.960 -0.079 0.000 0.293 8 G HA3 0.254 4.167 3.960 -0.079 0.000 0.293 8 G C -1.740 173.109 174.900 -0.085 0.000 1.467 8 G CA -0.820 44.176 45.100 -0.172 0.000 0.804 8 G HN 0.152 nan 8.290 nan 0.000 0.535 9 K N 0.829 121.224 120.400 -0.008 0.000 2.159 9 K HA 0.507 4.780 4.320 -0.079 0.000 0.266 9 K C 0.551 177.110 176.600 -0.069 0.000 0.975 9 K CA -0.490 55.781 56.287 -0.026 0.000 0.865 9 K CB 1.764 34.268 32.500 0.006 0.000 1.087 9 K HN 0.638 nan 8.250 nan 0.000 0.446 10 S N 1.174 116.839 115.700 -0.059 0.000 2.931 10 S HA -0.011 4.412 4.470 -0.079 0.000 0.342 10 S C 1.164 175.746 174.600 -0.030 0.000 1.220 10 S CA 1.493 59.666 58.200 -0.046 0.000 1.045 10 S CB -0.603 62.595 63.200 -0.003 0.000 0.758 10 S HN 0.871 nan 8.310 nan 0.000 0.508 11 G N 4.138 112.920 108.800 -0.030 0.000 2.159 11 G HA2 -0.223 3.690 3.960 -0.079 0.000 0.256 11 G HA3 -0.223 3.690 3.960 -0.079 0.000 0.256 11 G C 0.427 175.333 174.900 0.009 0.000 0.977 11 G CA 0.605 45.707 45.100 0.003 0.000 0.652 11 G HN 0.800 nan 8.290 nan 0.000 0.531 12 Q N -0.322 119.481 119.800 0.005 0.000 2.189 12 Q HA 0.464 4.756 4.340 -0.079 0.000 0.223 12 Q C 0.968 177.097 176.000 0.215 0.000 0.828 12 Q CA 0.283 56.139 55.803 0.089 0.000 0.967 12 Q CB 1.824 30.595 28.738 0.055 0.000 1.139 12 Q HN 1.774 nan 8.270 nan 0.000 0.497 13 G N 1.150 109.975 108.800 0.041 0.000 2.770 13 G HA2 -0.158 3.754 3.960 -0.079 0.000 0.686 13 G HA3 -0.158 3.754 3.960 -0.079 0.000 0.686 13 G C -1.406 173.459 174.900 -0.057 0.000 1.180 13 G CA -1.045 44.063 45.100 0.013 0.000 0.767 13 G HN 0.108 nan 8.290 nan 0.000 0.646 14 Y N 0.652 120.938 120.300 -0.023 0.000 2.313 14 Y HA 0.629 5.131 4.550 -0.080 0.000 0.332 14 Y C 0.884 176.749 175.900 -0.059 0.000 1.071 14 Y CA -0.032 58.025 58.100 -0.073 0.000 1.169 14 Y CB 1.135 39.539 38.460 -0.093 0.000 1.192 14 Y HN 0.759 nan 8.280 nan 0.000 0.487 15 Y N 0.098 120.444 120.300 0.077 0.000 2.570 15 Y HA 0.827 5.330 4.550 -0.078 0.000 0.345 15 Y C -1.556 174.374 175.900 0.050 0.000 1.014 15 Y CA -1.747 56.365 58.100 0.021 0.000 1.063 15 Y CB 0.898 39.403 38.460 0.075 0.000 1.272 15 Y HN 0.416 nan 8.280 nan 0.000 0.477 16 V N 1.573 121.597 119.914 0.184 0.000 2.864 16 V HA 0.388 4.461 4.120 -0.079 0.000 0.314 16 V C -0.656 175.534 176.094 0.160 0.000 1.073 16 V CA -0.887 61.474 62.300 0.101 0.000 0.956 16 V CB 1.821 33.649 31.823 0.008 0.000 1.023 16 V HN 0.986 nan 8.190 nan 0.000 0.435 17 E N 4.489 124.748 120.200 0.098 0.000 2.354 17 E HA 0.523 4.826 4.350 -0.079 0.000 0.269 17 E C -0.839 175.743 176.600 -0.031 0.000 1.036 17 E CA -0.192 56.235 56.400 0.044 0.000 0.876 17 E CB 0.910 30.591 29.700 -0.033 0.000 1.009 17 E HN 0.660 nan 8.360 nan 0.000 0.416 18 M N 1.457 121.043 119.600 -0.024 0.000 2.683 18 M HA 0.305 4.737 4.480 -0.079 0.000 0.274 18 M C -0.893 175.395 176.300 -0.020 0.000 1.272 18 M CA -0.952 54.319 55.300 -0.049 0.000 0.833 18 M CB 2.474 35.024 32.600 -0.083 0.000 1.708 18 M HN 0.549 nan 8.290 nan 0.000 0.463 19 T N -0.055 114.491 114.554 -0.013 0.000 2.881 19 T HA 0.792 5.095 4.350 -0.079 0.000 0.290 19 T C -0.974 173.741 174.700 0.025 0.000 1.000 19 T CA -0.722 61.382 62.100 0.006 0.000 0.978 19 T CB 1.327 70.200 68.868 0.009 0.000 0.997 19 T HN 0.715 nan 8.240 nan 0.000 0.443 20 V N 0.161 120.080 119.914 0.008 0.000 2.680 20 V HA 1.013 5.085 4.120 -0.079 0.000 0.309 20 V C 0.629 176.771 176.094 0.081 0.000 1.052 20 V CA 0.072 62.369 62.300 -0.005 0.000 0.908 20 V CB 0.555 32.224 31.823 -0.256 0.000 1.001 20 V HN 1.987 nan 8.190 nan 0.000 0.431 21 G N 3.186 112.070 108.800 0.141 0.000 2.781 21 G HA2 0.084 3.997 3.960 -0.079 0.000 0.683 21 G HA3 0.084 3.997 3.960 -0.079 0.000 0.683 21 G C -0.424 174.550 174.900 0.123 0.000 1.390 21 G CA -0.332 44.882 45.100 0.189 0.000 0.850 21 G HN 1.851 nan 8.290 nan 0.000 0.557 22 S N 2.558 118.325 115.700 0.112 0.000 2.659 22 S HA 0.715 5.138 4.470 -0.079 0.000 0.312 22 S C -2.019 172.620 174.600 0.064 0.000 1.114 22 S CA -0.802 57.444 58.200 0.077 0.000 1.063 22 S CB 2.506 65.749 63.200 0.071 0.000 0.996 22 S HN 0.830 nan 8.310 nan 0.000 0.478 23 P HA 0.207 nan 4.420 nan 0.000 0.271 23 P C -2.775 174.555 177.300 0.051 0.000 1.233 23 P CA -1.351 61.774 63.100 0.041 0.000 0.789 23 P CB -0.783 30.933 31.700 0.026 0.000 0.951 24 P HA 0.072 nan 4.420 nan 0.000 0.267 24 P C -0.647 176.675 177.300 0.036 0.000 1.205 24 P CA 0.458 63.583 63.100 0.042 0.000 0.765 24 P CB 0.454 32.172 31.700 0.030 0.000 0.828 25 Q N 1.483 121.311 119.800 0.046 0.000 2.325 25 Q HA 0.312 4.604 4.340 -0.079 0.000 0.262 25 Q C -0.220 175.789 176.000 0.015 0.000 0.968 25 Q CA -0.512 55.312 55.803 0.036 0.000 0.877 25 Q CB 1.211 29.996 28.738 0.079 0.000 1.253 25 Q HN 0.339 nan 8.270 nan 0.000 0.448 26 T N 4.009 118.565 114.554 0.003 0.000 2.794 26 T HA 0.445 4.748 4.350 -0.079 0.000 0.296 26 T C -0.236 174.463 174.700 -0.002 0.000 0.949 26 T CA -0.050 62.048 62.100 -0.002 0.000 1.101 26 T CB 0.153 69.018 68.868 -0.005 0.000 0.905 26 T HN 0.323 nan 8.240 nan 0.000 0.516 27 L N 3.717 124.942 121.223 0.004 0.000 2.409 27 L HA 0.458 4.751 4.340 -0.079 0.000 0.262 27 L C 0.063 176.950 176.870 0.029 0.000 0.992 27 L CA -0.937 53.909 54.840 0.010 0.000 0.817 27 L CB 2.258 44.322 42.059 0.009 0.000 1.350 27 L HN 0.547 nan 8.230 nan 0.000 0.411 28 N N 2.784 121.490 118.700 0.010 0.000 2.434 28 N HA 0.481 5.174 4.740 -0.079 0.000 0.272 28 N C -1.173 174.398 175.510 0.100 0.000 1.040 28 N CA -0.545 52.519 53.050 0.023 0.000 0.956 28 N CB 1.228 39.519 38.487 -0.328 0.000 1.108 28 N HN 0.229 nan 8.380 nan 0.000 0.481 29 I N 3.310 123.976 120.570 0.160 0.000 2.418 29 I HA 0.207 4.329 4.170 -0.079 0.000 0.287 29 I C -0.095 176.044 176.117 0.036 0.000 1.008 29 I CA -0.788 60.579 61.300 0.113 0.000 1.104 29 I CB 1.377 39.438 38.000 0.103 0.000 1.264 29 I HN 0.426 nan 8.210 nan 0.000 0.438 30 L N 7.442 128.555 121.223 -0.182 0.000 2.455 30 L HA 0.181 4.473 4.340 -0.079 0.000 0.272 30 L C -0.154 176.570 176.870 -0.243 0.000 1.174 30 L CA 0.310 54.904 54.840 -0.411 0.000 0.869 30 L CB 0.824 42.219 42.059 -1.107 0.000 1.130 30 L HN 0.347 nan 8.230 nan 0.000 0.474 31 V N 5.209 125.020 119.914 -0.171 0.000 2.389 31 V HA 0.221 4.294 4.120 -0.079 0.000 0.264 31 V C -0.424 175.566 176.094 -0.173 0.000 1.049 31 V CA -0.177 62.023 62.300 -0.166 0.000 0.932 31 V CB 0.934 32.676 31.823 -0.135 0.000 1.011 31 V HN 0.807 nan 8.190 nan 0.000 0.475 32 D N 3.284 123.582 120.400 -0.171 0.000 2.469 32 D HA 0.241 4.833 4.640 -0.079 0.000 0.251 32 D C 0.973 177.216 176.300 -0.096 0.000 1.173 32 D CA -0.104 53.823 54.000 -0.122 0.000 0.882 32 D CB 2.007 42.748 40.800 -0.100 0.000 1.129 32 D HN 0.538 nan 8.370 nan 0.000 0.549 33 T N -0.081 114.418 114.554 -0.092 0.000 3.100 33 T HA 0.155 4.458 4.350 -0.079 0.000 0.253 33 T C 1.528 176.316 174.700 0.147 0.000 1.118 33 T CA 0.423 62.497 62.100 -0.044 0.000 1.058 33 T CB 0.157 68.859 68.868 -0.276 0.000 0.953 33 T HN 0.300 nan 8.240 nan 0.000 0.515 34 G N 1.000 109.873 108.800 0.122 0.000 3.314 34 G HA2 0.454 4.366 3.960 -0.079 0.000 0.238 34 G HA3 0.454 4.366 3.960 -0.079 0.000 0.238 34 G C 0.311 175.337 174.900 0.211 0.000 1.184 34 G CA 0.142 45.366 45.100 0.208 0.000 0.806 34 G HN 0.814 nan 8.290 nan 0.000 0.536 35 S N -2.282 113.494 115.700 0.126 0.000 2.757 35 S HA 0.657 5.080 4.470 -0.079 0.000 0.285 35 S C -0.029 174.601 174.600 0.049 0.000 1.196 35 S CA -0.026 58.237 58.200 0.105 0.000 0.856 35 S CB 1.561 64.930 63.200 0.282 0.000 1.212 35 S HN -0.043 nan 8.310 nan 0.000 0.516 36 S N -0.031 115.711 115.700 0.069 0.000 2.820 36 S HA 0.390 4.813 4.470 -0.079 0.000 0.265 36 S C -0.629 174.052 174.600 0.135 0.000 1.043 36 S CA -0.402 57.834 58.200 0.061 0.000 1.245 36 S CB -0.240 62.965 63.200 0.008 0.000 1.187 36 S HN 0.674 nan 8.310 nan 0.000 0.673 37 N N 1.176 119.996 118.700 0.199 0.000 2.430 37 N HA 0.465 5.158 4.740 -0.079 0.000 0.292 37 N C -1.218 174.506 175.510 0.356 0.000 1.051 37 N CA -0.388 52.830 53.050 0.280 0.000 0.917 37 N CB 1.001 39.687 38.487 0.331 0.000 1.164 37 N HN 0.269 nan 8.380 nan 0.000 0.484 38 F N 2.093 122.133 119.950 0.150 0.000 2.411 38 F HA 0.653 5.132 4.527 -0.079 0.000 0.350 38 F C -0.323 175.511 175.800 0.056 0.000 1.114 38 F CA -0.589 57.457 58.000 0.076 0.000 1.135 38 F CB 0.466 39.503 39.000 0.061 0.000 1.120 38 F HN 0.458 nan 8.300 nan 0.000 0.495 39 A N 5.769 128.443 122.820 -0.244 0.000 2.517 39 A HA 0.643 4.915 4.320 -0.079 0.000 0.297 39 A C -1.640 175.674 177.584 -0.451 0.000 1.050 39 A CA -0.526 51.229 52.037 -0.471 0.000 0.694 39 A CB 1.396 20.044 19.000 -0.586 0.000 1.277 39 A HN 0.992 nan 8.150 nan 0.000 0.400 40 V N -0.216 119.433 119.914 -0.442 0.000 2.789 40 V HA 0.928 5.001 4.120 -0.079 0.000 0.311 40 V C 0.503 176.566 176.094 -0.052 0.000 1.073 40 V CA -0.286 61.897 62.300 -0.195 0.000 0.921 40 V CB 1.273 32.928 31.823 -0.279 0.000 1.009 40 V HN 1.873 nan 8.190 nan 0.000 0.426 41 G N 1.959 110.839 108.800 0.133 0.000 2.225 41 G HA2 0.477 4.389 3.960 -0.079 0.000 0.245 41 G HA3 0.477 4.389 3.960 -0.079 0.000 0.245 41 G C 0.499 175.436 174.900 0.061 0.000 1.249 41 G CA 0.241 45.394 45.100 0.088 0.000 0.919 41 G HN 1.991 nan 8.290 nan 0.000 0.486 42 A N 1.516 124.332 122.820 -0.007 0.000 2.610 42 A HA 0.796 5.069 4.320 -0.079 0.000 0.290 42 A C 0.532 178.018 177.584 -0.163 0.000 1.001 42 A CA 0.638 52.692 52.037 0.028 0.000 1.004 42 A CB 0.049 19.064 19.000 0.025 0.000 1.220 42 A HN 2.130 nan 8.150 nan 0.000 0.507 43 A N 0.272 122.750 122.820 -0.571 0.000 2.590 43 A HA 0.698 4.970 4.320 -0.079 0.000 0.296 43 A C -3.343 173.597 177.584 -1.074 0.000 1.050 43 A CA -1.040 50.549 52.037 -0.747 0.000 0.697 43 A CB 0.607 19.435 19.000 -0.287 0.000 1.277 43 A HN 0.054 nan 8.150 nan 0.000 0.411 44 P HA 0.279 nan 4.420 nan 0.000 0.269 44 P C -0.805 176.335 177.300 -0.268 0.000 1.217 44 P CA 0.544 63.340 63.100 -0.506 0.000 0.783 44 P CB 0.349 31.940 31.700 -0.181 0.000 0.898 45 H N 1.025 119.915 119.070 -0.301 0.000 3.121 45 H HA 0.132 4.640 4.556 -0.079 0.000 0.337 45 H C -2.035 173.101 175.328 -0.321 0.000 1.198 45 H CA -1.214 54.653 56.048 -0.302 0.000 1.274 45 H CB 1.894 31.447 29.762 -0.348 0.000 1.954 45 H HN 0.110 nan 8.280 nan 0.000 0.531 46 P HA -0.128 nan 4.420 nan 0.000 0.217 46 P C 1.050 178.239 177.300 -0.184 0.000 1.148 46 P CA 1.472 64.355 63.100 -0.362 0.000 0.834 46 P CB -0.046 31.258 31.700 -0.660 0.000 0.783 47 F N -1.854 118.158 119.950 0.104 0.000 2.731 47 F HA 0.196 4.676 4.527 -0.078 0.000 0.298 47 F C 1.296 176.795 175.800 -0.503 0.000 1.106 47 F CA -0.623 57.243 58.000 -0.224 0.000 1.329 47 F CB 0.048 38.927 39.000 -0.202 0.000 1.100 47 F HN -0.278 nan 8.300 nan 0.000 0.592 48 L N 1.901 122.937 121.223 -0.311 0.000 2.278 48 L HA 0.155 4.447 4.340 -0.079 0.000 0.287 48 L C 1.031 177.761 176.870 -0.232 0.000 1.072 48 L CA -0.313 54.299 54.840 -0.379 0.000 0.819 48 L CB 0.513 42.329 42.059 -0.405 0.000 1.176 48 L HN 0.196 nan 8.230 nan 0.000 0.435 49 H N 3.928 122.957 119.070 -0.068 0.000 2.548 49 H HA 0.101 4.610 4.556 -0.079 0.000 0.268 49 H C 0.450 175.760 175.328 -0.030 0.000 0.975 49 H CA 0.286 56.311 56.048 -0.037 0.000 1.195 49 H CB 0.277 30.006 29.762 -0.054 0.000 1.397 49 H HN 0.589 nan 8.280 nan 0.000 0.572 50 R N -0.858 119.681 120.500 0.064 0.000 2.728 50 R HA 0.383 4.675 4.340 -0.079 0.000 0.274 50 R C -1.845 174.511 176.300 0.094 0.000 1.030 50 R CA -0.901 55.202 56.100 0.005 0.000 0.876 50 R CB 1.650 31.924 30.300 -0.044 0.000 1.259 50 R HN 0.017 nan 8.270 nan 0.000 0.468 51 Y N -2.310 117.961 120.300 -0.049 0.000 2.788 51 Y HA 0.490 4.992 4.550 -0.079 0.000 0.335 51 Y C -1.851 174.075 175.900 0.044 0.000 1.287 51 Y CA -1.585 56.495 58.100 -0.033 0.000 1.068 51 Y CB 0.513 38.930 38.460 -0.071 0.000 1.340 51 Y HN 0.567 nan 8.280 nan 0.000 0.449 52 Y N 2.803 123.186 120.300 0.137 0.000 2.402 52 Y HA 0.392 4.895 4.550 -0.079 0.000 0.333 52 Y C -0.639 175.294 175.900 0.055 0.000 1.076 52 Y CA -0.897 57.215 58.100 0.019 0.000 1.299 52 Y CB 0.915 39.353 38.460 -0.037 0.000 1.197 52 Y HN 0.626 nan 8.280 nan 0.000 0.517 53 Q N 7.142 126.819 119.800 -0.204 0.000 2.454 53 Q HA 0.306 4.598 4.340 -0.079 0.000 0.255 53 Q C 0.759 176.420 176.000 -0.566 0.000 1.034 53 Q CA -0.537 55.074 55.803 -0.319 0.000 0.736 53 Q CB 1.453 30.079 28.738 -0.187 0.000 1.210 53 Q HN 0.798 nan 8.270 nan 0.000 0.500 54 R N 1.189 121.160 120.500 -0.881 0.000 2.081 54 R HA -0.211 4.081 4.340 -0.079 0.000 0.235 54 R C 2.240 178.260 176.300 -0.467 0.000 1.131 54 R CA 1.766 57.244 56.100 -1.036 0.000 0.960 54 R CB 0.031 29.400 30.300 -1.552 0.000 0.856 54 R HN 0.629 nan 8.270 nan 0.000 0.436 55 Q N 1.323 120.945 119.800 -0.298 0.000 2.181 55 Q HA -0.176 4.116 4.340 -0.079 0.000 0.205 55 Q C 1.358 177.316 176.000 -0.070 0.000 0.980 55 Q CA 1.481 57.214 55.803 -0.116 0.000 0.862 55 Q CB -0.310 28.378 28.738 -0.083 0.000 0.905 55 Q HN 0.432 nan 8.270 nan 0.000 0.429 56 L N 1.844 123.008 121.223 -0.099 0.000 2.747 56 L HA 0.208 4.500 4.340 -0.079 0.000 0.248 56 L C 0.600 177.465 176.870 -0.008 0.000 1.191 56 L CA -0.106 54.705 54.840 -0.049 0.000 1.003 56 L CB -0.197 41.826 42.059 -0.059 0.000 1.235 56 L HN 0.045 nan 8.230 nan 0.000 0.426 57 S N -0.670 115.038 115.700 0.013 0.000 2.756 57 S HA 0.232 4.654 4.470 -0.079 0.000 0.303 57 S C 0.971 175.635 174.600 0.108 0.000 1.135 57 S CA -0.611 57.639 58.200 0.083 0.000 1.066 57 S CB 1.438 64.725 63.200 0.145 0.000 1.008 57 S HN 0.311 nan 8.310 nan 0.000 0.482 58 S N 2.815 118.567 115.700 0.086 0.000 2.603 58 S HA -0.036 4.387 4.470 -0.079 0.000 0.229 58 S C 1.252 175.906 174.600 0.090 0.000 0.972 58 S CA 0.865 59.111 58.200 0.077 0.000 0.935 58 S CB -0.605 62.627 63.200 0.054 0.000 0.769 58 S HN 0.868 nan 8.310 nan 0.000 0.536 59 T N -3.112 111.517 114.554 0.125 0.000 3.003 59 T HA 0.231 4.533 4.350 -0.079 0.000 0.261 59 T C 0.110 174.910 174.700 0.166 0.000 1.003 59 T CA -0.552 61.623 62.100 0.125 0.000 0.917 59 T CB -0.534 68.404 68.868 0.117 0.000 1.084 59 T HN 0.367 nan 8.240 nan 0.000 0.522 60 Y N 3.634 123.981 120.300 0.079 0.000 2.569 60 Y HA 0.410 4.913 4.550 -0.079 0.000 0.332 60 Y C 0.070 176.007 175.900 0.062 0.000 1.120 60 Y CA -1.195 56.959 58.100 0.089 0.000 1.416 60 Y CB 0.291 38.788 38.460 0.061 0.000 1.210 60 Y HN 0.017 nan 8.280 nan 0.000 0.528 61 R N 5.302 125.497 120.500 -0.508 0.000 2.335 61 R HA 0.116 4.409 4.340 -0.079 0.000 0.302 61 R C -0.912 174.952 176.300 -0.725 0.000 1.147 61 R CA -0.852 54.944 56.100 -0.506 0.000 1.111 61 R CB 0.384 30.569 30.300 -0.193 0.000 1.122 61 R HN 0.678 nan 8.270 nan 0.000 0.557 62 D N 2.925 122.748 120.400 -0.962 0.000 2.586 62 D HA -0.104 4.488 4.640 -0.079 0.000 0.234 62 D C 0.660 176.856 176.300 -0.174 0.000 1.132 62 D CA 0.528 54.261 54.000 -0.446 0.000 0.860 62 D CB 0.975 41.687 40.800 -0.146 0.000 1.159 62 D HN 0.500 nan 8.370 nan 0.000 0.490 63 L N 3.748 124.932 121.223 -0.065 0.000 2.567 63 L HA 0.122 4.415 4.340 -0.079 0.000 0.225 63 L C 1.507 178.384 176.870 0.011 0.000 1.119 63 L CA -0.011 54.820 54.840 -0.015 0.000 0.871 63 L CB -0.018 42.053 42.059 0.021 0.000 1.036 63 L HN 0.561 nan 8.230 nan 0.000 0.459 64 R N -1.621 118.893 120.500 0.024 0.000 3.840 64 R HA -0.184 4.108 4.340 -0.079 0.000 0.464 64 R C 0.292 176.619 176.300 0.044 0.000 0.986 64 R CA 0.900 57.020 56.100 0.033 0.000 1.305 64 R CB -1.429 28.881 30.300 0.017 0.000 1.950 64 R HN 0.115 nan 8.270 nan 0.000 0.526 65 K N 0.658 121.090 120.400 0.054 0.000 2.098 65 K HA 0.539 4.811 4.320 -0.079 0.000 0.258 65 K C 0.503 177.151 176.600 0.079 0.000 0.973 65 K CA 0.352 56.674 56.287 0.060 0.000 0.898 65 K CB 1.424 33.960 32.500 0.060 0.000 1.057 65 K HN 0.208 nan 8.250 nan 0.000 0.447 66 G N 0.123 108.969 108.800 0.077 0.000 2.488 66 G HA2 0.586 4.499 3.960 -0.079 0.000 0.318 66 G HA3 0.586 4.499 3.960 -0.079 0.000 0.318 66 G C -1.425 173.542 174.900 0.112 0.000 1.188 66 G CA -0.477 44.681 45.100 0.097 0.000 0.944 66 G HN 0.457 nan 8.290 nan 0.000 0.495 67 V N -0.081 119.924 119.914 0.151 0.000 2.924 67 V HA 0.642 4.715 4.120 -0.079 0.000 0.300 67 V C -2.171 174.012 176.094 0.148 0.000 1.227 67 V CA -0.903 61.484 62.300 0.145 0.000 0.954 67 V CB 1.896 33.828 31.823 0.182 0.000 1.055 67 V HN 0.890 nan 8.190 nan 0.000 0.429 68 Y N 5.546 125.761 120.300 -0.141 0.000 2.391 68 Y HA 0.817 5.320 4.550 -0.079 0.000 0.341 68 Y C -1.245 174.328 175.900 -0.546 0.000 0.965 68 Y CA -0.834 57.095 58.100 -0.285 0.000 1.067 68 Y CB 2.204 40.555 38.460 -0.182 0.000 1.199 68 Y HN 0.461 nan 8.280 nan 0.000 0.450 69 V N 8.692 127.661 119.914 -1.575 0.000 2.482 69 V HA 0.461 4.533 4.120 -0.079 0.000 0.295 69 V C -2.585 172.461 176.094 -1.747 0.000 1.026 69 V CA -1.705 59.587 62.300 -1.680 0.000 0.856 69 V CB 1.749 32.495 31.823 -1.796 0.000 1.001 69 V HN 0.687 nan 8.190 nan 0.000 0.424 70 P HA 0.516 nan 4.420 nan 0.000 0.297 70 P C -1.478 175.381 177.300 -0.736 0.000 1.319 70 P CA -0.392 62.178 63.100 -0.883 0.000 0.810 70 P CB 0.837 32.231 31.700 -0.510 0.000 0.947 71 Y N -0.091 120.081 120.300 -0.213 0.000 2.596 71 Y HA 0.307 4.810 4.550 -0.079 0.000 0.326 71 Y C 2.361 178.238 175.900 -0.039 0.000 1.167 71 Y CA -0.433 57.618 58.100 -0.082 0.000 1.246 71 Y CB -0.029 38.435 38.460 0.007 0.000 1.347 71 Y HN 0.197 nan 8.280 nan 0.000 0.515 72 T N -0.318 114.332 114.554 0.160 0.000 2.635 72 T HA -0.209 4.094 4.350 -0.079 0.000 0.267 72 T C 1.624 176.383 174.700 0.098 0.000 1.040 72 T CA 1.807 63.957 62.100 0.082 0.000 1.156 72 T CB -0.137 68.758 68.868 0.044 0.000 0.863 72 T HN 0.538 nan 8.240 nan 0.000 0.430 73 Q N 0.216 120.097 119.800 0.135 0.000 1.896 73 Q HA 0.174 4.466 4.340 -0.079 0.000 0.205 73 Q C 1.637 177.736 176.000 0.166 0.000 0.978 73 Q CA 1.224 57.102 55.803 0.125 0.000 0.850 73 Q CB -0.624 28.177 28.738 0.106 0.000 0.908 73 Q HN 0.536 nan 8.270 nan 0.000 0.431 74 G N 0.376 109.329 108.800 0.255 0.000 3.107 74 G HA2 0.560 4.473 3.960 -0.079 0.000 0.232 74 G HA3 0.560 4.473 3.960 -0.079 0.000 0.232 74 G C -1.098 173.971 174.900 0.281 0.000 1.339 74 G CA -0.513 44.755 45.100 0.280 0.000 1.033 74 G HN 0.208 nan 8.290 nan 0.000 0.567 75 K N -1.316 119.209 120.400 0.208 0.000 2.575 75 K HA 0.561 4.834 4.320 -0.079 0.000 0.279 75 K C -1.499 175.077 176.600 -0.040 0.000 0.969 75 K CA -1.045 55.207 56.287 -0.058 0.000 0.868 75 K CB 2.219 34.679 32.500 -0.067 0.000 1.457 75 K HN 0.863 nan 8.250 nan 0.000 0.426 76 W N 0.677 121.821 121.300 -0.259 0.000 3.074 76 W HA 0.532 5.144 4.660 -0.080 0.000 0.332 76 W C -1.558 174.896 176.519 -0.109 0.000 1.253 76 W CA -0.724 56.501 57.345 -0.200 0.000 1.180 76 W CB 1.022 30.231 29.460 -0.418 0.000 1.445 76 W HN 0.941 nan 8.180 nan 0.000 0.573 77 E N 1.100 121.586 120.200 0.477 0.000 2.410 77 E HA 0.856 5.158 4.350 -0.079 0.000 0.269 77 E C -0.460 176.430 176.600 0.483 0.000 0.937 77 E CA -0.786 55.883 56.400 0.448 0.000 0.793 77 E CB 2.458 32.340 29.700 0.304 0.000 1.314 77 E HN 0.869 nan 8.360 nan 0.000 0.447 78 G N 0.532 109.555 108.800 0.373 0.000 2.356 78 G HA2 0.215 4.127 3.960 -0.079 0.000 0.281 78 G HA3 0.215 4.127 3.960 -0.079 0.000 0.281 78 G C -1.579 173.434 174.900 0.187 0.000 1.246 78 G CA -0.828 44.407 45.100 0.225 0.000 0.889 78 G HN 0.498 nan 8.290 nan 0.000 0.486 79 E N 0.228 120.513 120.200 0.141 0.000 2.158 79 E HA 0.523 4.826 4.350 -0.079 0.000 0.271 79 E C -0.384 176.314 176.600 0.164 0.000 0.911 79 E CA -0.486 55.999 56.400 0.140 0.000 0.767 79 E CB 2.311 32.086 29.700 0.124 0.000 1.120 79 E HN 0.305 nan 8.360 nan 0.000 0.405 80 L N 2.144 123.462 121.223 0.157 0.000 2.395 80 L HA 0.644 4.936 4.340 -0.079 0.000 0.269 80 L C 0.661 177.632 176.870 0.169 0.000 1.133 80 L CA -0.091 54.843 54.840 0.157 0.000 0.812 80 L CB 1.018 43.154 42.059 0.128 0.000 1.125 80 L HN 0.698 nan 8.230 nan 0.000 0.452 81 G N 0.204 109.113 108.800 0.183 0.000 2.506 81 G HA2 0.502 4.414 3.960 -0.079 0.000 0.292 81 G HA3 0.502 4.414 3.960 -0.079 0.000 0.292 81 G C -1.177 173.821 174.900 0.164 0.000 1.425 81 G CA -0.147 45.047 45.100 0.156 0.000 0.788 81 G HN 0.590 nan 8.290 nan 0.000 0.490 82 T N -2.000 112.615 114.554 0.103 0.000 2.940 82 T HA 0.819 5.122 4.350 -0.079 0.000 0.288 82 T C -1.029 173.800 174.700 0.214 0.000 1.045 82 T CA -0.454 61.734 62.100 0.147 0.000 1.018 82 T CB 2.841 71.761 68.868 0.086 0.000 1.151 82 T HN 0.688 nan 8.240 nan 0.000 0.529 83 D N -0.764 119.766 120.400 0.217 0.000 2.792 83 D HA 0.342 4.934 4.640 -0.079 0.000 0.335 83 D C -1.448 174.962 176.300 0.184 0.000 1.353 83 D CA -0.597 53.542 54.000 0.232 0.000 0.839 83 D CB 1.262 42.257 40.800 0.324 0.000 1.396 83 D HN 0.668 nan 8.370 nan 0.000 0.479 84 L N 0.961 122.283 121.223 0.164 0.000 2.289 84 L HA 0.660 4.953 4.340 -0.079 0.000 0.285 84 L C -0.438 176.514 176.870 0.137 0.000 1.049 84 L CA -0.752 54.168 54.840 0.133 0.000 0.804 84 L CB 1.626 43.748 42.059 0.105 0.000 1.195 84 L HN 0.093 nan 8.230 nan 0.000 0.428 85 V N 1.661 121.663 119.914 0.147 0.000 2.760 85 V HA 0.674 4.746 4.120 -0.079 0.000 0.309 85 V C -0.347 175.821 176.094 0.124 0.000 1.077 85 V CA -0.495 61.892 62.300 0.145 0.000 0.910 85 V CB 2.015 33.960 31.823 0.203 0.000 1.008 85 V HN 0.884 nan 8.190 nan 0.000 0.424 86 S N 3.934 119.676 115.700 0.069 0.000 2.618 86 S HA 0.843 5.266 4.470 -0.079 0.000 0.277 86 S C -1.175 173.430 174.600 0.009 0.000 1.138 86 S CA -0.800 57.434 58.200 0.057 0.000 0.844 86 S CB 2.087 65.315 63.200 0.047 0.000 1.127 86 S HN 0.509 nan 8.310 nan 0.000 0.474 87 I N 2.074 122.654 120.570 0.016 0.000 2.437 87 I HA 0.365 4.487 4.170 -0.079 0.000 0.279 87 I C -1.976 174.130 176.117 -0.018 0.000 1.028 87 I CA -2.315 58.973 61.300 -0.020 0.000 1.142 87 I CB 1.791 39.788 38.000 -0.004 0.000 1.266 87 I HN 0.442 nan 8.210 nan 0.000 0.461 88 P HA -0.230 nan 4.420 nan 0.000 0.216 88 P C 0.599 177.911 177.300 0.020 0.000 1.167 88 P CA 1.730 64.761 63.100 -0.116 0.000 0.933 88 P CB -0.009 31.474 31.700 -0.361 0.000 0.793 89 H N -1.408 117.684 119.070 0.036 0.000 2.640 89 H HA 0.519 5.028 4.556 -0.079 0.000 0.312 89 H C 1.168 176.521 175.328 0.042 0.000 1.110 89 H CA -0.059 56.011 56.048 0.037 0.000 1.098 89 H CB -0.704 29.079 29.762 0.036 0.000 1.485 89 H HN 0.125 nan 8.280 nan 0.000 0.526 90 G N 0.633 109.509 108.800 0.128 0.000 3.217 90 G HA2 0.365 4.277 3.960 -0.079 0.000 0.213 90 G HA3 0.365 4.277 3.960 -0.079 0.000 0.213 90 G C -2.379 172.578 174.900 0.095 0.000 1.294 90 G CA -1.500 43.664 45.100 0.105 0.000 0.987 90 G HN -0.017 nan 8.290 nan 0.000 0.584 91 P HA 0.036 nan 4.420 nan 0.000 0.270 91 P C -0.656 176.678 177.300 0.057 0.000 1.227 91 P CA -0.030 63.111 63.100 0.068 0.000 0.788 91 P CB 0.745 32.479 31.700 0.056 0.000 0.926 92 N N 0.098 118.825 118.700 0.046 0.000 3.298 92 N HA 0.299 4.991 4.740 -0.079 0.000 0.292 92 N C -0.415 175.113 175.510 0.030 0.000 1.271 92 N CA -0.509 52.564 53.050 0.039 0.000 1.184 92 N CB -0.261 38.246 38.487 0.033 0.000 1.452 92 N HN 0.186 nan 8.380 nan 0.000 0.534 93 V N -2.069 117.865 119.914 0.032 0.000 3.181 93 V HA 0.687 4.760 4.120 -0.079 0.000 0.308 93 V C -0.292 175.822 176.094 0.034 0.000 1.214 93 V CA -0.682 61.634 62.300 0.026 0.000 1.053 93 V CB 1.864 33.694 31.823 0.011 0.000 1.069 93 V HN -0.015 nan 8.190 nan 0.000 0.441 94 T N 1.629 116.202 114.554 0.030 0.000 2.916 94 T HA 0.754 5.057 4.350 -0.079 0.000 0.298 94 T C -0.768 173.951 174.700 0.031 0.000 1.031 94 T CA -0.269 61.857 62.100 0.044 0.000 0.993 94 T CB 1.528 70.424 68.868 0.046 0.000 1.045 94 T HN 1.694 nan 8.240 nan 0.000 0.454 95 V N 1.454 121.395 119.914 0.046 0.000 2.789 95 V HA 0.742 4.814 4.120 -0.079 0.000 0.311 95 V C -0.353 175.777 176.094 0.060 0.000 1.073 95 V CA -1.452 60.855 62.300 0.012 0.000 0.921 95 V CB 1.854 33.621 31.823 -0.092 0.000 1.009 95 V HN 0.862 nan 8.190 nan 0.000 0.426 96 R N 2.745 123.271 120.500 0.043 0.000 2.298 96 R HA 0.763 5.056 4.340 -0.079 0.000 0.310 96 R C -0.219 176.129 176.300 0.081 0.000 1.068 96 R CA 0.625 56.770 56.100 0.075 0.000 0.957 96 R CB 0.795 31.128 30.300 0.055 0.000 1.003 96 R HN 1.350 nan 8.270 nan 0.000 0.454 97 A N 4.083 126.996 122.820 0.155 0.000 2.587 97 A HA 0.382 4.655 4.320 -0.079 0.000 0.293 97 A C -1.261 176.471 177.584 0.246 0.000 1.087 97 A CA -1.101 51.054 52.037 0.198 0.000 0.692 97 A CB 1.378 20.567 19.000 0.315 0.000 1.291 97 A HN 0.800 nan 8.150 nan 0.000 0.407 98 N N 0.826 119.667 118.700 0.236 0.000 2.458 98 N HA 0.316 5.009 4.740 -0.079 0.000 0.258 98 N C -0.704 174.979 175.510 0.289 0.000 1.219 98 N CA 0.711 53.897 53.050 0.226 0.000 0.902 98 N CB 0.442 39.042 38.487 0.189 0.000 1.076 98 N HN 0.527 nan 8.380 nan 0.000 0.455 99 I N 0.624 121.311 120.570 0.195 0.000 2.498 99 I HA 0.392 4.515 4.170 -0.079 0.000 0.290 99 I C -0.207 175.939 176.117 0.049 0.000 1.032 99 I CA -1.148 60.175 61.300 0.039 0.000 1.073 99 I CB 1.973 39.944 38.000 -0.048 0.000 1.251 99 I HN 0.334 nan 8.210 nan 0.000 0.426 100 A N 4.565 127.351 122.820 -0.056 0.000 2.260 100 A HA 0.781 5.053 4.320 -0.079 0.000 0.314 100 A C 0.083 177.593 177.584 -0.125 0.000 1.257 100 A CA -0.498 51.533 52.037 -0.009 0.000 0.871 100 A CB 0.836 19.884 19.000 0.080 0.000 1.166 100 A HN 0.835 nan 8.150 nan 0.000 0.522 101 A N 3.691 126.516 122.820 0.007 0.000 2.310 101 A HA 0.553 4.826 4.320 -0.079 0.000 0.300 101 A C -0.013 177.533 177.584 -0.063 0.000 1.269 101 A CA -0.312 51.730 52.037 0.009 0.000 0.909 101 A CB -0.433 18.606 19.000 0.065 0.000 1.144 101 A HN 0.758 nan 8.150 nan 0.000 0.540 102 I N 3.765 124.238 120.570 -0.161 0.000 2.421 102 I HA 0.075 4.197 4.170 -0.079 0.000 0.291 102 I C 1.641 177.760 176.117 0.004 0.000 1.089 102 I CA 0.197 61.407 61.300 -0.150 0.000 1.354 102 I CB 0.967 38.795 38.000 -0.287 0.000 1.413 102 I HN 0.877 nan 8.210 nan 0.000 0.513 103 T N 1.697 116.285 114.554 0.056 0.000 3.046 103 T HA 0.129 4.432 4.350 -0.079 0.000 0.242 103 T C 0.435 175.185 174.700 0.083 0.000 1.018 103 T CA -0.062 62.064 62.100 0.043 0.000 1.131 103 T CB 0.105 68.997 68.868 0.039 0.000 0.904 103 T HN 0.674 nan 8.240 nan 0.000 0.459 104 E N 0.981 121.267 120.200 0.144 0.000 2.367 104 E HA 0.627 4.930 4.350 -0.079 0.000 0.273 104 E C -1.262 175.492 176.600 0.256 0.000 0.903 104 E CA -1.104 55.406 56.400 0.184 0.000 0.764 104 E CB 2.181 31.954 29.700 0.121 0.000 1.252 104 E HN 0.290 nan 8.360 nan 0.000 0.446 105 S N 1.009 116.888 115.700 0.297 0.000 2.588 105 S HA 0.574 4.996 4.470 -0.079 0.000 0.275 105 S C -1.549 173.233 174.600 0.302 0.000 1.130 105 S CA -0.957 57.432 58.200 0.315 0.000 0.855 105 S CB 1.828 65.221 63.200 0.322 0.000 1.116 105 S HN 0.605 nan 8.310 nan 0.000 0.472 106 D N 0.437 121.002 120.400 0.275 0.000 2.575 106 D HA 0.357 4.949 4.640 -0.079 0.000 0.250 106 D C -0.731 175.725 176.300 0.261 0.000 1.279 106 D CA -0.394 53.751 54.000 0.242 0.000 0.925 106 D CB 0.626 41.534 40.800 0.180 0.000 1.261 106 D HN 0.716 nan 8.370 nan 0.000 0.567 107 K N 2.323 122.891 120.400 0.280 0.000 3.035 107 K HA -0.253 4.020 4.320 -0.079 0.000 0.262 107 K C 0.133 176.896 176.600 0.272 0.000 1.024 107 K CA 0.510 56.951 56.287 0.257 0.000 0.748 107 K CB -1.353 31.260 32.500 0.189 0.000 1.247 107 K HN 0.439 nan 8.250 nan 0.000 0.482 108 F N 0.324 120.323 119.950 0.083 0.000 2.289 108 F HA 0.224 4.704 4.527 -0.079 0.000 0.280 108 F C 0.790 176.535 175.800 -0.093 0.000 1.045 108 F CA 0.177 58.154 58.000 -0.038 0.000 1.236 108 F CB 0.213 39.105 39.000 -0.181 0.000 1.116 108 F HN -0.033 nan 8.300 nan 0.000 0.550 109 F N 1.786 121.726 119.950 -0.016 0.000 2.459 109 F HA 0.263 4.742 4.527 -0.080 0.000 0.346 109 F C 0.077 175.661 175.800 -0.359 0.000 1.128 109 F CA -0.058 57.697 58.000 -0.409 0.000 1.268 109 F CB 0.237 39.000 39.000 -0.394 0.000 1.161 109 F HN -0.260 nan 8.300 nan 0.000 0.583 110 I N 2.319 122.568 120.570 -0.535 0.000 2.433 110 I HA 0.157 4.279 4.170 -0.079 0.000 0.292 110 I C -0.298 175.385 176.117 -0.722 0.000 1.001 110 I CA -0.919 60.054 61.300 -0.546 0.000 1.119 110 I CB 1.650 39.431 38.000 -0.364 0.000 1.289 110 I HN 0.515 nan 8.210 nan 0.000 0.438 111 N N 4.244 122.339 118.700 -1.009 0.000 2.447 111 N HA 0.176 4.868 4.740 -0.079 0.000 0.263 111 N C 0.997 176.250 175.510 -0.429 0.000 1.226 111 N CA 1.549 54.061 53.050 -0.898 0.000 0.906 111 N CB 0.596 38.517 38.487 -0.943 0.000 1.060 111 N HN 0.856 nan 8.380 nan 0.000 0.468 112 G N 1.819 110.447 108.800 -0.286 0.000 2.168 112 G HA2 -0.347 3.566 3.960 -0.079 0.000 0.263 112 G HA3 -0.347 3.566 3.960 -0.079 0.000 0.263 112 G C 1.011 175.805 174.900 -0.176 0.000 0.977 112 G CA 0.925 45.933 45.100 -0.153 0.000 0.659 112 G HN 0.908 nan 8.290 nan 0.000 0.533 113 S N -0.134 115.373 115.700 -0.322 0.000 2.453 113 S HA -0.005 4.418 4.470 -0.079 0.000 0.231 113 S C 1.434 175.869 174.600 -0.275 0.000 1.005 113 S CA 1.295 59.299 58.200 -0.327 0.000 0.949 113 S CB -0.266 62.518 63.200 -0.693 0.000 0.774 113 S HN 1.568 nan 8.310 nan 0.000 0.510 114 N N 0.569 119.077 118.700 -0.320 0.000 2.815 114 N HA -0.130 4.563 4.740 -0.079 0.000 0.247 114 N C -0.244 174.962 175.510 -0.507 0.000 1.030 114 N CA 1.557 54.433 53.050 -0.289 0.000 0.881 114 N CB -1.710 36.705 38.487 -0.121 0.000 1.134 114 N HN 0.887 nan 8.380 nan 0.000 0.582 115 W N -0.627 120.414 121.300 -0.432 0.000 2.578 115 W HA 0.648 5.260 4.660 -0.080 0.000 0.353 115 W C 0.127 176.538 176.519 -0.180 0.000 1.088 115 W CA -0.587 56.516 57.345 -0.404 0.000 1.235 115 W CB 0.458 29.748 29.460 -0.284 0.000 1.362 115 W HN 0.007 nan 8.180 nan 0.000 0.592 116 E N 0.976 121.319 120.200 0.238 0.000 2.676 116 E HA 0.372 4.674 4.350 -0.079 0.000 0.222 116 E C 0.475 177.311 176.600 0.393 0.000 0.968 116 E CA -0.093 56.405 56.400 0.164 0.000 1.090 116 E CB 1.414 31.098 29.700 -0.027 0.000 1.066 116 E HN 0.641 nan 8.360 nan 0.000 0.496 117 G N 0.246 109.340 108.800 0.491 0.000 2.606 117 G HA2 0.632 4.545 3.960 -0.079 0.000 0.300 117 G HA3 0.632 4.545 3.960 -0.079 0.000 0.300 117 G C -1.833 173.177 174.900 0.183 0.000 1.360 117 G CA -0.671 44.622 45.100 0.322 0.000 0.783 117 G HN 0.057 nan 8.290 nan 0.000 0.484 118 I N -0.325 120.331 120.570 0.142 0.000 2.656 118 I HA 0.595 4.718 4.170 -0.079 0.000 0.292 118 I C -1.678 174.553 176.117 0.190 0.000 1.144 118 I CA -1.106 60.237 61.300 0.072 0.000 1.038 118 I CB 2.171 40.275 38.000 0.173 0.000 1.244 118 I HN 0.451 nan 8.210 nan 0.000 0.420 119 L N 7.689 128.946 121.223 0.056 0.000 2.301 119 L HA 0.648 4.940 4.340 -0.079 0.000 0.278 119 L C -0.113 176.741 176.870 -0.027 0.000 1.022 119 L CA -0.056 54.788 54.840 0.007 0.000 0.854 119 L CB 1.025 42.957 42.059 -0.211 0.000 1.226 119 L HN 0.598 nan 8.230 nan 0.000 0.429 120 G N 5.183 114.028 108.800 0.074 0.000 2.327 120 G HA2 0.435 4.347 3.960 -0.079 0.000 0.302 120 G HA3 0.435 4.347 3.960 -0.079 0.000 0.302 120 G C 0.309 175.206 174.900 -0.005 0.000 1.113 120 G CA -0.396 44.738 45.100 0.057 0.000 0.921 120 G HN 0.702 nan 8.290 nan 0.000 0.425 121 L N 2.000 123.164 121.223 -0.099 0.000 2.667 121 L HA 0.289 4.582 4.340 -0.079 0.000 0.232 121 L C 1.736 178.546 176.870 -0.101 0.000 1.138 121 L CA -0.169 54.548 54.840 -0.204 0.000 0.921 121 L CB 0.055 41.773 42.059 -0.568 0.000 1.180 121 L HN 0.579 nan 8.230 nan 0.000 0.487 122 A N -0.936 121.825 122.820 -0.098 0.000 2.301 122 A HA 0.461 4.734 4.320 -0.079 0.000 0.287 122 A C -0.622 176.748 177.584 -0.357 0.000 1.274 122 A CA -0.197 51.627 52.037 -0.356 0.000 0.865 122 A CB 0.115 18.953 19.000 -0.270 0.000 1.324 122 A HN 0.082 nan 8.150 nan 0.000 0.508 123 Y N -1.807 118.381 120.300 -0.187 0.000 2.334 123 Y HA 0.406 4.908 4.550 -0.079 0.000 0.325 123 Y C 1.657 177.535 175.900 -0.036 0.000 1.308 123 Y CA 0.282 58.336 58.100 -0.078 0.000 1.389 123 Y CB 0.940 39.353 38.460 -0.079 0.000 1.328 123 Y HN 0.634 nan 8.280 nan 0.000 0.532 124 A N -0.004 122.937 122.820 0.202 0.000 2.014 124 A HA -0.128 4.144 4.320 -0.079 0.000 0.218 124 A C 1.880 179.514 177.584 0.083 0.000 1.163 124 A CA 1.325 53.430 52.037 0.114 0.000 0.652 124 A CB -0.523 18.541 19.000 0.107 0.000 0.808 124 A HN 0.904 nan 8.150 nan 0.000 0.449 125 E N -0.012 120.248 120.200 0.101 0.000 2.265 125 E HA -0.158 4.145 4.350 -0.079 0.000 0.196 125 E C 1.310 177.956 176.600 0.076 0.000 0.996 125 E CA 1.411 57.860 56.400 0.081 0.000 0.832 125 E CB -0.140 29.614 29.700 0.090 0.000 0.756 125 E HN 0.867 nan 8.360 nan 0.000 0.491 126 I N -3.096 117.490 120.570 0.027 0.000 3.974 126 I HA 0.378 4.500 4.170 -0.079 0.000 0.334 126 I C 0.487 176.568 176.117 -0.059 0.000 1.437 126 I CA -0.603 60.665 61.300 -0.054 0.000 1.113 126 I CB 0.579 38.402 38.000 -0.295 0.000 1.063 126 I HN -0.210 nan 8.210 nan 0.000 0.400 127 A N 1.966 124.781 122.820 -0.009 0.000 2.483 127 A HA 0.461 4.733 4.320 -0.079 0.000 0.238 127 A C 0.175 177.751 177.584 -0.014 0.000 1.070 127 A CA -0.005 52.036 52.037 0.007 0.000 0.770 127 A CB 0.293 19.320 19.000 0.046 0.000 1.008 127 A HN 0.408 nan 8.150 nan 0.000 0.497 128 R N 1.729 122.211 120.500 -0.031 0.000 2.532 128 R HA 0.357 4.649 4.340 -0.079 0.000 0.295 128 R C -2.247 174.056 176.300 0.005 0.000 0.968 128 R CA -2.086 53.983 56.100 -0.052 0.000 0.916 128 R CB 1.020 31.221 30.300 -0.166 0.000 1.124 128 R HN 0.425 nan 8.270 nan 0.000 0.463 129 P HA -0.096 nan 4.420 nan 0.000 0.221 129 P C -0.633 176.675 177.300 0.013 0.000 1.150 129 P CA 1.150 64.258 63.100 0.014 0.000 0.800 129 P CB 0.395 32.113 31.700 0.031 0.000 0.787 130 D N -3.742 116.671 120.400 0.021 0.000 2.865 130 D HA 0.053 4.646 4.640 -0.079 0.000 0.343 130 D C -0.615 175.702 176.300 0.029 0.000 1.372 130 D CA -0.634 53.379 54.000 0.021 0.000 0.862 130 D CB -0.529 40.283 40.800 0.020 0.000 1.425 130 D HN -0.243 nan 8.370 nan 0.000 0.501 131 D N -0.914 119.503 120.400 0.029 0.000 2.352 131 D HA -0.014 4.578 4.640 -0.079 0.000 0.232 131 D C 1.244 177.568 176.300 0.040 0.000 1.055 131 D CA 0.703 54.726 54.000 0.037 0.000 0.891 131 D CB -0.210 40.611 40.800 0.034 0.000 0.897 131 D HN 0.296 nan 8.370 nan 0.000 0.529 132 S N -0.451 115.271 115.700 0.036 0.000 2.470 132 S HA -0.027 4.396 4.470 -0.079 0.000 0.225 132 S C 0.916 175.544 174.600 0.047 0.000 1.006 132 S CA -0.457 57.765 58.200 0.037 0.000 0.934 132 S CB -0.464 62.754 63.200 0.031 0.000 0.778 132 S HN 0.241 nan 8.310 nan 0.000 0.517 133 L N 3.442 124.699 121.223 0.056 0.000 2.401 133 L HA 0.331 4.624 4.340 -0.079 0.000 0.283 133 L C 0.238 177.159 176.870 0.084 0.000 1.151 133 L CA -0.088 54.797 54.840 0.074 0.000 0.942 133 L CB -0.227 41.883 42.059 0.084 0.000 1.283 133 L HN 0.282 nan 8.230 nan 0.000 0.442 134 E N 6.375 126.622 120.200 0.078 0.000 2.415 134 E HA 0.082 4.384 4.350 -0.079 0.000 0.260 134 E C -2.160 174.502 176.600 0.103 0.000 1.016 134 E CA -1.503 54.943 56.400 0.077 0.000 0.924 134 E CB 0.581 30.312 29.700 0.052 0.000 0.961 134 E HN 0.411 nan 8.360 nan 0.000 0.459 135 P HA -0.028 nan 4.420 nan 0.000 0.271 135 P C 0.080 177.467 177.300 0.146 0.000 1.216 135 P CA -0.180 63.010 63.100 0.151 0.000 0.776 135 P CB 0.384 32.161 31.700 0.128 0.000 0.881 136 F N 3.510 123.490 119.950 0.050 0.000 2.048 136 F HA -0.318 4.161 4.527 -0.079 0.000 0.296 136 F C 1.862 177.647 175.800 -0.025 0.000 1.109 136 F CA 1.773 59.750 58.000 -0.039 0.000 1.214 136 F CB -0.952 37.914 39.000 -0.222 0.000 0.963 136 F HN 0.237 nan 8.300 nan 0.000 0.491 137 F N 1.263 121.094 119.950 -0.199 0.000 2.216 137 F HA -0.169 4.311 4.527 -0.079 0.000 0.300 137 F C 2.014 177.676 175.800 -0.230 0.000 1.085 137 F CA 2.178 60.008 58.000 -0.283 0.000 1.326 137 F CB -0.692 38.254 39.000 -0.089 0.000 1.027 137 F HN 0.062 nan 8.300 nan 0.000 0.497 138 D N -1.066 119.336 120.400 0.005 0.000 2.144 138 D HA -0.149 4.444 4.640 -0.079 0.000 0.200 138 D C 2.380 178.590 176.300 -0.151 0.000 0.978 138 D CA 1.517 55.508 54.000 -0.015 0.000 0.833 138 D CB -0.154 40.684 40.800 0.062 0.000 0.961 138 D HN 0.151 nan 8.370 nan 0.000 0.470 139 S N 0.461 116.032 115.700 -0.215 0.000 2.353 139 S HA -0.170 4.252 4.470 -0.079 0.000 0.222 139 S C 1.845 176.227 174.600 -0.363 0.000 1.035 139 S CA 0.486 58.539 58.200 -0.245 0.000 1.025 139 S CB -0.477 62.589 63.200 -0.223 0.000 0.902 139 S HN 0.172 nan 8.310 nan 0.000 0.440 140 L N 2.059 122.901 121.223 -0.635 0.000 2.010 140 L HA -0.166 4.126 4.340 -0.079 0.000 0.219 140 L C 2.235 178.839 176.870 -0.443 0.000 1.077 140 L CA 1.812 56.259 54.840 -0.654 0.000 0.773 140 L CB -0.759 40.692 42.059 -1.015 0.000 0.892 140 L HN 0.189 nan 8.230 nan 0.000 0.436 141 V N -0.970 118.682 119.914 -0.437 0.000 2.453 141 V HA -0.243 3.830 4.120 -0.079 0.000 0.247 141 V C 2.587 178.575 176.094 -0.177 0.000 1.048 141 V CA 1.906 64.046 62.300 -0.266 0.000 1.049 141 V CB -0.641 31.073 31.823 -0.181 0.000 0.672 141 V HN 0.439 nan 8.190 nan 0.000 0.457 142 K N -0.303 120.000 120.400 -0.161 0.000 2.062 142 K HA -0.115 4.157 4.320 -0.079 0.000 0.205 142 K C 2.191 178.719 176.600 -0.120 0.000 1.051 142 K CA 1.226 57.444 56.287 -0.115 0.000 0.941 142 K CB -0.018 32.432 32.500 -0.085 0.000 0.719 142 K HN 0.472 nan 8.250 nan 0.000 0.440 143 Q N -0.222 119.499 119.800 -0.132 0.000 2.432 143 Q HA -0.030 4.262 4.340 -0.079 0.000 0.205 143 Q C 0.639 176.587 176.000 -0.086 0.000 0.945 143 Q CA 0.794 56.537 55.803 -0.100 0.000 0.924 143 Q CB 0.699 29.381 28.738 -0.094 0.000 1.016 143 Q HN 0.352 nan 8.270 nan 0.000 0.503 144 T N -4.393 110.092 114.554 -0.115 0.000 2.590 144 T HA 0.240 4.543 4.350 -0.079 0.000 0.282 144 T C -0.119 174.504 174.700 -0.129 0.000 0.989 144 T CA -0.701 61.373 62.100 -0.042 0.000 1.091 144 T CB 0.730 69.591 68.868 -0.011 0.000 1.460 144 T HN -0.001 nan 8.240 nan 0.000 0.499 145 H N -1.124 117.914 119.070 -0.053 0.000 2.755 145 H HA 0.530 5.038 4.556 -0.079 0.000 0.273 145 H C 0.215 175.525 175.328 -0.030 0.000 1.055 145 H CA -0.189 55.840 56.048 -0.032 0.000 1.191 145 H CB 0.227 29.980 29.762 -0.015 0.000 1.536 145 H HN 0.298 nan 8.280 nan 0.000 0.529 146 V N 4.091 124.025 119.914 0.034 0.000 2.509 146 V HA 0.015 4.088 4.120 -0.079 0.000 0.297 146 V C -1.836 174.261 176.094 0.005 0.000 1.014 146 V CA -1.201 61.101 62.300 0.003 0.000 1.127 146 V CB 0.399 32.172 31.823 -0.084 0.000 0.925 146 V HN 0.187 nan 8.190 nan 0.000 0.480 147 P HA 0.054 nan 4.420 nan 0.000 0.269 147 P C -0.136 177.255 177.300 0.151 0.000 1.215 147 P CA -0.339 62.815 63.100 0.091 0.000 0.780 147 P CB 0.315 32.081 31.700 0.109 0.000 0.898 148 N N 2.549 121.352 118.700 0.171 0.000 2.744 148 N HA 0.196 4.889 4.740 -0.079 0.000 0.290 148 N C -0.979 174.746 175.510 0.359 0.000 1.206 148 N CA 0.511 53.746 53.050 0.308 0.000 1.119 148 N CB -1.044 37.580 38.487 0.228 0.000 1.449 148 N HN 0.319 nan 8.380 nan 0.000 0.514 149 L N 2.671 124.180 121.223 0.478 0.000 2.703 149 L HA 0.395 4.687 4.340 -0.079 0.000 0.257 149 L C -1.794 175.308 176.870 0.386 0.000 0.923 149 L CA -0.880 54.124 54.840 0.274 0.000 0.936 149 L CB 0.887 43.057 42.059 0.186 0.000 1.482 149 L HN 0.307 nan 8.230 nan 0.000 0.432 150 F N 1.226 121.208 119.950 0.053 0.000 2.631 150 F HA 0.871 5.350 4.527 -0.079 0.000 0.308 150 F C -1.079 174.708 175.800 -0.021 0.000 1.097 150 F CA -0.647 57.360 58.000 0.011 0.000 0.952 150 F CB 1.865 40.785 39.000 -0.134 0.000 1.307 150 F HN 0.293 nan 8.300 nan 0.000 0.450 151 S N 2.139 117.882 115.700 0.072 0.000 2.568 151 S HA 0.853 5.276 4.470 -0.079 0.000 0.293 151 S C -1.383 173.174 174.600 -0.072 0.000 1.089 151 S CA -0.882 57.213 58.200 -0.175 0.000 0.945 151 S CB 2.105 65.079 63.200 -0.377 0.000 1.077 151 S HN 0.808 nan 8.310 nan 0.000 0.485 152 L N 1.890 122.984 121.223 -0.216 0.000 2.406 152 L HA 0.492 4.784 4.340 -0.079 0.000 0.270 152 L C -0.451 176.299 176.870 -0.200 0.000 0.982 152 L CA -0.277 54.495 54.840 -0.115 0.000 0.843 152 L CB 1.877 43.938 42.059 0.003 0.000 1.225 152 L HN 0.745 nan 8.230 nan 0.000 0.412 153 Q N 5.434 125.181 119.800 -0.089 0.000 2.431 153 Q HA 0.467 4.759 4.340 -0.079 0.000 0.249 153 Q C -1.606 174.342 176.000 -0.087 0.000 1.025 153 Q CA -0.545 55.261 55.803 0.004 0.000 0.835 153 Q CB 1.098 29.960 28.738 0.207 0.000 1.207 153 Q HN 0.639 nan 8.270 nan 0.000 0.490 154 L N 3.867 124.982 121.223 -0.180 0.000 2.264 154 L HA 0.471 4.764 4.340 -0.079 0.000 0.289 154 L C -0.514 176.261 176.870 -0.158 0.000 1.044 154 L CA -0.793 53.800 54.840 -0.413 0.000 0.807 154 L CB 1.280 42.928 42.059 -0.685 0.000 1.192 154 L HN 0.690 nan 8.230 nan 0.000 0.425 155 c N 2.504 121.106 118.600 0.003 0.000 2.366 155 c HA 0.713 5.235 4.570 -0.079 0.000 0.345 155 c C 1.240 175.453 174.090 0.206 0.000 1.209 155 c CA -0.495 55.898 56.329 0.108 0.000 2.050 155 c CB 1.030 43.597 42.510 0.096 0.000 2.359 155 c HN 1.007 nan 8.230 nan 0.000 0.527 156 G N 1.173 110.045 108.800 0.119 0.000 3.329 156 G HA2 0.589 4.502 3.960 -0.079 0.000 0.180 156 G HA3 0.589 4.502 3.960 -0.079 0.000 0.180 156 G C 0.482 175.430 174.900 0.079 0.000 1.640 156 G CA 0.421 45.589 45.100 0.113 0.000 1.018 156 G HN 1.524 nan 8.290 nan 0.000 0.581 171 G N -0.513 108.361 108.800 0.125 0.000 3.086 171 G HA2 1.153 5.066 3.960 -0.079 0.000 0.282 171 G HA3 1.153 5.066 3.960 -0.079 0.000 0.282 171 G C -0.076 174.951 174.900 0.211 0.000 1.343 171 G CA -0.351 44.828 45.100 0.132 0.000 0.895 171 G HN 2.497 nan 8.290 nan 0.000 0.557 172 G N -1.803 107.061 108.800 0.106 0.000 2.343 172 G HA2 0.560 4.472 3.960 -0.079 0.000 0.289 172 G HA3 0.560 4.472 3.960 -0.079 0.000 0.289 172 G C -1.192 173.731 174.900 0.038 0.000 1.295 172 G CA 0.321 45.450 45.100 0.049 0.000 0.869 172 G HN 1.467 nan 8.290 nan 0.000 0.522 173 S N -0.592 115.125 115.700 0.028 0.000 2.540 173 S HA 0.719 5.141 4.470 -0.079 0.000 0.275 173 S C -0.532 174.096 174.600 0.047 0.000 1.123 173 S CA -0.558 57.676 58.200 0.056 0.000 0.907 173 S CB 1.915 65.171 63.200 0.094 0.000 1.081 173 S HN 0.932 nan 8.310 nan 0.000 0.476 174 M N 3.869 123.506 119.600 0.060 0.000 2.006 174 M HA 0.429 4.861 4.480 -0.079 0.000 0.314 174 M C -1.687 174.685 176.300 0.120 0.000 0.926 174 M CA -0.731 54.612 55.300 0.071 0.000 0.906 174 M CB 0.175 32.791 32.600 0.026 0.000 1.422 174 M HN 0.516 nan 8.290 nan 0.000 0.397 175 I N 5.910 126.571 120.570 0.152 0.000 2.329 175 I HA 0.166 4.288 4.170 -0.079 0.000 0.295 175 I C -0.120 176.132 176.117 0.224 0.000 1.109 175 I CA -0.290 61.115 61.300 0.176 0.000 1.297 175 I CB -0.340 37.778 38.000 0.197 0.000 1.433 175 I HN 0.637 nan 8.210 nan 0.000 0.509 176 I N 5.334 126.040 120.570 0.226 0.000 2.416 176 I HA 0.387 4.509 4.170 -0.079 0.000 0.288 176 I C 1.237 177.510 176.117 0.259 0.000 1.051 176 I CA 0.682 62.167 61.300 0.308 0.000 1.375 176 I CB 0.924 39.084 38.000 0.267 0.000 1.407 176 I HN 0.843 nan 8.210 nan 0.000 0.516 177 G N 3.465 112.456 108.800 0.318 0.000 2.179 177 G HA2 0.012 3.925 3.960 -0.079 0.000 0.220 177 G HA3 0.012 3.925 3.960 -0.079 0.000 0.220 177 G C 0.280 175.289 174.900 0.182 0.000 0.990 177 G CA -0.288 44.948 45.100 0.226 0.000 0.646 177 G HN 1.264 nan 8.290 nan 0.000 0.517 178 G N -1.170 107.737 108.800 0.179 0.000 2.428 178 G HA2 0.574 4.487 3.960 -0.079 0.000 0.304 178 G HA3 0.574 4.487 3.960 -0.079 0.000 0.304 178 G C -1.475 173.509 174.900 0.139 0.000 1.303 178 G CA -0.415 44.773 45.100 0.147 0.000 0.825 178 G HN 0.756 nan 8.290 nan 0.000 0.484 179 I N 1.279 121.917 120.570 0.114 0.000 2.354 179 I HA 0.286 4.408 4.170 -0.079 0.000 0.292 179 I C -0.897 175.217 176.117 -0.005 0.000 0.989 179 I CA -0.621 60.715 61.300 0.059 0.000 1.188 179 I CB 1.945 39.898 38.000 -0.077 0.000 1.342 179 I HN 0.356 nan 8.210 nan 0.000 0.457 180 D N 6.120 126.557 120.400 0.063 0.000 2.359 180 D HA 0.127 4.719 4.640 -0.079 0.000 0.230 180 D C 0.887 177.104 176.300 -0.138 0.000 1.118 180 D CA -0.142 53.873 54.000 0.025 0.000 0.844 180 D CB 0.735 41.578 40.800 0.072 0.000 1.059 180 D HN 0.553 nan 8.370 nan 0.000 0.493 181 H N 1.707 120.726 119.070 -0.084 0.000 2.470 181 H HA -0.071 4.437 4.556 -0.080 0.000 0.289 181 H C 1.754 176.790 175.328 -0.486 0.000 1.033 181 H CA 0.856 56.713 56.048 -0.318 0.000 1.331 181 H CB 0.427 30.063 29.762 -0.210 0.000 1.414 181 H HN 0.407 nan 8.280 nan 0.000 0.545 182 S N 0.704 116.309 115.700 -0.158 0.000 2.595 182 S HA -0.028 4.394 4.470 -0.079 0.000 0.235 182 S C 1.727 176.206 174.600 -0.202 0.000 0.974 182 S CA 0.505 58.606 58.200 -0.164 0.000 0.942 182 S CB -0.345 62.809 63.200 -0.077 0.000 0.766 182 S HN 0.287 nan 8.310 nan 0.000 0.536 183 L N -0.001 121.050 121.223 -0.287 0.000 2.766 183 L HA 0.398 4.690 4.340 -0.079 0.000 0.242 183 L C -0.058 176.674 176.870 -0.231 0.000 1.136 183 L CA -0.447 54.258 54.840 -0.225 0.000 0.933 183 L CB 0.228 42.191 42.059 -0.160 0.000 1.241 183 L HN 0.543 nan 8.230 nan 0.000 0.522 184 Y N -2.634 117.445 120.300 -0.369 0.000 2.588 184 Y HA 0.719 5.221 4.550 -0.081 0.000 0.343 184 Y C -0.177 175.635 175.900 -0.147 0.000 1.065 184 Y CA -1.274 56.672 58.100 -0.256 0.000 1.038 184 Y CB 0.924 39.188 38.460 -0.327 0.000 1.297 184 Y HN -0.079 nan 8.280 nan 0.000 0.467 185 T N -1.131 113.451 114.554 0.046 0.000 2.905 185 T HA 0.817 5.120 4.350 -0.079 0.000 0.283 185 T C 0.548 175.355 174.700 0.179 0.000 1.031 185 T CA -0.250 61.856 62.100 0.010 0.000 1.002 185 T CB 0.999 69.843 68.868 -0.040 0.000 1.200 185 T HN 2.265 nan 8.240 nan 0.000 0.560 186 G N 1.132 110.006 108.800 0.124 0.000 2.601 186 G HA2 0.011 3.924 3.960 -0.079 0.000 0.252 186 G HA3 0.011 3.924 3.960 -0.079 0.000 0.252 186 G C -0.065 174.967 174.900 0.221 0.000 1.294 186 G CA -0.104 45.098 45.100 0.169 0.000 0.912 186 G HN 1.998 nan 8.290 nan 0.000 0.574 187 S N -0.927 114.902 115.700 0.215 0.000 2.578 187 S HA 0.741 5.163 4.470 -0.079 0.000 0.301 187 S C 0.103 174.676 174.600 -0.045 0.000 1.091 187 S CA -0.864 57.389 58.200 0.088 0.000 1.032 187 S CB 2.026 65.183 63.200 -0.072 0.000 1.064 187 S HN 0.886 nan 8.310 nan 0.000 0.508 188 L N 1.641 122.714 121.223 -0.250 0.000 2.462 188 L HA 0.193 4.486 4.340 -0.079 0.000 0.272 188 L C -0.926 175.508 176.870 -0.727 0.000 1.166 188 L CA 0.044 54.587 54.840 -0.495 0.000 0.880 188 L CB 0.021 41.715 42.059 -0.607 0.000 1.142 188 L HN 0.696 nan 8.230 nan 0.000 0.473 189 W N 3.521 124.462 121.300 -0.597 0.000 2.475 189 W HA 0.418 5.030 4.660 -0.080 0.000 0.317 189 W C -0.590 175.376 176.519 -0.921 0.000 1.046 189 W CA -0.252 56.590 57.345 -0.838 0.000 1.215 189 W CB 0.877 29.574 29.460 -1.272 0.000 1.335 189 W HN 0.220 nan 8.180 nan 0.000 0.471 190 Y N 1.763 121.846 120.300 -0.362 0.000 2.360 190 Y HA 0.526 5.029 4.550 -0.078 0.000 0.337 190 Y C 0.555 176.550 175.900 0.159 0.000 1.039 190 Y CA -0.647 57.394 58.100 -0.097 0.000 1.109 190 Y CB 2.243 40.642 38.460 -0.102 0.000 1.201 190 Y HN 0.135 nan 8.280 nan 0.000 0.458 191 T N 5.157 119.997 114.554 0.477 0.000 2.841 191 T HA 0.463 4.766 4.350 -0.079 0.000 0.283 191 T C -2.900 171.985 174.700 0.309 0.000 1.000 191 T CA -2.591 59.798 62.100 0.481 0.000 0.977 191 T CB 1.069 70.261 68.868 0.541 0.000 0.979 191 T HN 0.221 nan 8.240 nan 0.000 0.446 192 P HA 0.232 nan 4.420 nan 0.000 0.267 192 P C -0.291 177.130 177.300 0.201 0.000 1.205 192 P CA -0.163 63.050 63.100 0.188 0.000 0.765 192 P CB 0.102 31.894 31.700 0.153 0.000 0.828 193 I N 4.102 124.795 120.570 0.205 0.000 2.576 193 I HA 0.022 4.144 4.170 -0.079 0.000 0.288 193 I C 2.052 178.279 176.117 0.183 0.000 1.126 193 I CA 0.146 61.590 61.300 0.239 0.000 1.362 193 I CB 0.112 38.284 38.000 0.287 0.000 1.419 193 I HN 0.478 nan 8.210 nan 0.000 0.533 194 R N 5.609 126.229 120.500 0.201 0.000 2.117 194 R HA -0.067 4.225 4.340 -0.079 0.000 0.243 194 R C 0.780 177.163 176.300 0.138 0.000 1.143 194 R CA 1.409 57.611 56.100 0.169 0.000 0.968 194 R CB 0.236 30.657 30.300 0.202 0.000 0.863 194 R HN 0.654 nan 8.270 nan 0.000 0.444 195 R N -0.169 120.440 120.500 0.180 0.000 2.579 195 R HA 0.064 4.356 4.340 -0.079 0.000 0.260 195 R C -1.720 174.682 176.300 0.170 0.000 1.103 195 R CA -0.436 55.737 56.100 0.121 0.000 0.942 195 R CB 1.300 31.659 30.300 0.098 0.000 1.251 195 R HN 0.029 nan 8.270 nan 0.000 0.450 196 E N 5.124 125.269 120.200 -0.093 0.000 1.892 196 E HA 0.080 4.382 4.350 -0.079 0.000 0.271 196 E C -0.113 176.453 176.600 -0.055 0.000 1.146 196 E CA -0.061 56.052 56.400 -0.478 0.000 1.096 196 E CB 0.209 29.255 29.700 -1.089 0.000 1.155 196 E HN 0.479 nan 8.360 nan 0.000 0.458 197 W N 1.243 122.518 121.300 -0.043 0.000 4.467 197 W HA 0.193 4.805 4.660 -0.079 0.000 0.171 197 W C -0.147 176.311 176.519 -0.103 0.000 3.245 197 W CA -0.357 56.969 57.345 -0.031 0.000 1.578 197 W CB -0.775 28.650 29.460 -0.059 0.000 1.993 197 W HN 0.010 nan 8.180 nan 0.000 0.440 198 Y N 1.192 121.270 120.300 -0.370 0.000 2.385 198 Y HA 0.121 4.624 4.550 -0.079 0.000 0.346 198 Y C 0.111 175.916 175.900 -0.159 0.000 1.270 198 Y CA -0.090 57.794 58.100 -0.361 0.000 1.472 198 Y CB -0.149 37.960 38.460 -0.585 0.000 1.354 198 Y HN -0.116 nan 8.280 nan 0.000 0.611 199 Y N 1.082 121.550 120.300 0.281 0.000 2.683 199 Y HA 0.042 4.545 4.550 -0.078 0.000 0.355 199 Y C 0.592 176.640 175.900 0.246 0.000 1.199 199 Y CA -0.001 58.294 58.100 0.326 0.000 1.654 199 Y CB -0.457 38.222 38.460 0.365 0.000 1.361 199 Y HN 0.440 nan 8.280 nan 0.000 0.493 200 E N 3.379 123.785 120.200 0.342 0.000 2.216 200 E HA 0.554 4.856 4.350 -0.079 0.000 0.279 200 E C -0.848 175.916 176.600 0.272 0.000 0.997 200 E CA -0.689 55.879 56.400 0.280 0.000 0.817 200 E CB 1.066 30.982 29.700 0.359 0.000 1.096 200 E HN 0.459 nan 8.360 nan 0.000 0.393 201 V N 1.401 121.445 119.914 0.216 0.000 3.156 201 V HA 0.647 4.720 4.120 -0.079 0.000 0.311 201 V C -0.640 175.543 176.094 0.147 0.000 1.208 201 V CA -0.945 61.468 62.300 0.188 0.000 1.063 201 V CB 1.876 33.807 31.823 0.181 0.000 1.098 201 V HN 0.595 nan 8.190 nan 0.000 0.452 202 I N 1.598 122.236 120.570 0.114 0.000 2.478 202 I HA 0.471 4.593 4.170 -0.079 0.000 0.287 202 I C -0.960 175.179 176.117 0.036 0.000 1.042 202 I CA -0.325 61.033 61.300 0.097 0.000 1.067 202 I CB 1.980 40.047 38.000 0.113 0.000 1.233 202 I HN 0.545 nan 8.210 nan 0.000 0.431 203 I N 6.583 127.177 120.570 0.039 0.000 2.325 203 I HA 0.125 4.248 4.170 -0.079 0.000 0.291 203 I C 1.205 177.344 176.117 0.036 0.000 1.019 203 I CA -0.261 61.019 61.300 -0.034 0.000 1.302 203 I CB 1.715 39.680 38.000 -0.058 0.000 1.401 203 I HN 0.482 nan 8.210 nan 0.000 0.485 204 V N 2.847 122.750 119.914 -0.018 0.000 3.565 204 V HA 0.387 4.460 4.120 -0.079 0.000 0.260 204 V C 0.692 176.777 176.094 -0.015 0.000 1.231 204 V CA 0.219 62.540 62.300 0.035 0.000 1.100 204 V CB -0.055 31.780 31.823 0.020 0.000 0.807 204 V HN 0.843 nan 8.190 nan 0.000 0.454 205 R N -0.358 120.030 120.500 -0.186 0.000 2.579 205 R HA 0.609 4.902 4.340 -0.079 0.000 0.260 205 R C -2.425 173.613 176.300 -0.436 0.000 1.103 205 R CA -0.340 55.555 56.100 -0.342 0.000 0.942 205 R CB 2.717 32.688 30.300 -0.548 0.000 1.251 205 R HN 0.120 nan 8.270 nan 0.000 0.450 206 V N 3.466 123.017 119.914 -0.606 0.000 2.487 206 V HA 0.437 4.509 4.120 -0.079 0.000 0.298 206 V C -0.558 175.437 176.094 -0.164 0.000 1.028 206 V CA -0.646 61.412 62.300 -0.404 0.000 0.860 206 V CB 1.841 33.325 31.823 -0.566 0.000 0.991 206 V HN 0.715 nan 8.190 nan 0.000 0.427 207 E N 4.717 124.877 120.200 -0.066 0.000 2.222 207 E HA 0.621 4.924 4.350 -0.079 0.000 0.267 207 E C -1.254 175.328 176.600 -0.029 0.000 0.884 207 E CA -0.686 55.697 56.400 -0.029 0.000 0.764 207 E CB 2.996 32.715 29.700 0.031 0.000 1.169 207 E HN 0.529 nan 8.360 nan 0.000 0.413 208 I N 3.160 123.719 120.570 -0.019 0.000 2.382 208 I HA 0.174 4.296 4.170 -0.079 0.000 0.285 208 I C -0.117 176.011 176.117 0.018 0.000 1.007 208 I CA -0.543 60.755 61.300 -0.002 0.000 1.142 208 I CB 0.939 38.933 38.000 -0.011 0.000 1.289 208 I HN 0.510 nan 8.210 nan 0.000 0.453 209 N N 5.001 123.723 118.700 0.037 0.000 2.708 209 N HA -0.216 4.477 4.740 -0.079 0.000 0.249 209 N C 0.995 176.519 175.510 0.023 0.000 1.097 209 N CA 1.438 54.512 53.050 0.039 0.000 0.710 209 N CB -0.694 37.820 38.487 0.045 0.000 1.032 209 N HN 1.153 nan 8.380 nan 0.000 0.551 210 G N -1.714 107.096 108.800 0.017 0.000 2.225 210 G HA2 -0.334 3.579 3.960 -0.079 0.000 0.254 210 G HA3 -0.334 3.579 3.960 -0.079 0.000 0.254 210 G C -0.089 174.808 174.900 -0.006 0.000 0.988 210 G CA 0.442 45.548 45.100 0.010 0.000 0.625 210 G HN 0.461 nan 8.290 nan 0.000 0.527 211 Q N 1.177 120.974 119.800 -0.006 0.000 2.332 211 Q HA 0.246 4.538 4.340 -0.079 0.000 0.263 211 Q C -0.522 175.463 176.000 -0.025 0.000 0.979 211 Q CA -0.014 55.780 55.803 -0.015 0.000 0.885 211 Q CB 1.086 29.818 28.738 -0.011 0.000 1.218 211 Q HN 0.433 nan 8.270 nan 0.000 0.405 212 D N 2.407 122.788 120.400 -0.033 0.000 2.264 212 D HA 0.041 4.633 4.640 -0.079 0.000 0.250 212 D C 0.690 176.988 176.300 -0.005 0.000 1.113 212 D CA -0.331 53.647 54.000 -0.038 0.000 0.871 212 D CB 1.187 41.955 40.800 -0.053 0.000 1.167 212 D HN 0.320 nan 8.370 nan 0.000 0.447 213 L N 3.390 124.631 121.223 0.029 0.000 2.362 213 L HA -0.093 4.199 4.340 -0.079 0.000 0.219 213 L C 1.581 178.486 176.870 0.058 0.000 1.134 213 L CA 0.897 55.776 54.840 0.065 0.000 0.807 213 L CB -0.617 41.529 42.059 0.145 0.000 0.927 213 L HN 0.584 nan 8.230 nan 0.000 0.447 214 K N -1.453 118.982 120.400 0.059 0.000 3.423 214 K HA -0.172 4.100 4.320 -0.079 0.000 0.306 214 K C -0.109 176.484 176.600 -0.012 0.000 1.331 214 K CA 0.849 57.145 56.287 0.014 0.000 0.905 214 K CB -1.348 31.148 32.500 -0.008 0.000 1.332 214 K HN 0.220 nan 8.250 nan 0.000 0.473 215 M N 0.422 120.011 119.600 -0.018 0.000 2.342 215 M HA 0.193 4.625 4.480 -0.079 0.000 0.332 215 M C 0.360 176.534 176.300 -0.210 0.000 1.166 215 M CA -0.746 54.453 55.300 -0.167 0.000 1.086 215 M CB 0.745 33.146 32.600 -0.332 0.000 1.541 215 M HN 0.078 nan 8.290 nan 0.000 0.462 216 D N 1.490 121.771 120.400 -0.199 0.000 2.472 216 D HA -0.014 4.578 4.640 -0.079 0.000 0.248 216 D C 1.247 177.393 176.300 -0.257 0.000 1.174 216 D CA -0.234 53.669 54.000 -0.161 0.000 0.883 216 D CB 0.790 41.516 40.800 -0.123 0.000 1.149 216 D HN 0.759 nan 8.370 nan 0.000 0.488 217 c N 3.925 122.451 118.600 -0.124 0.000 2.400 217 c HA -0.053 4.470 4.570 -0.079 0.000 0.291 217 c C 1.996 176.071 174.090 -0.025 0.000 1.372 217 c CA 0.113 56.428 56.329 -0.024 0.000 1.800 217 c CB -0.811 41.794 42.510 0.160 0.000 1.869 217 c HN 0.648 nan 8.230 nan 0.000 0.533 218 K N 0.642 121.015 120.400 -0.045 0.000 2.283 218 K HA -0.070 4.203 4.320 -0.079 0.000 0.202 218 K C 2.166 178.762 176.600 -0.006 0.000 1.048 218 K CA 1.178 57.484 56.287 0.032 0.000 0.948 218 K CB -0.094 32.439 32.500 0.056 0.000 0.742 218 K HN 0.637 nan 8.250 nan 0.000 0.458 219 E N -0.141 119.940 120.200 -0.198 0.000 2.152 219 E HA -0.141 4.162 4.350 -0.079 0.000 0.192 219 E C 1.663 178.203 176.600 -0.101 0.000 0.983 219 E CA 1.018 57.297 56.400 -0.201 0.000 0.818 219 E CB -0.126 29.380 29.700 -0.324 0.000 0.758 219 E HN 0.505 nan 8.360 nan 0.000 0.467 220 Y N 1.040 121.369 120.300 0.048 0.000 2.483 220 Y HA -0.062 4.441 4.550 -0.078 0.000 0.291 220 Y C 1.356 177.284 175.900 0.047 0.000 1.143 220 Y CA 0.441 58.562 58.100 0.036 0.000 1.289 220 Y CB 0.066 38.533 38.460 0.011 0.000 0.983 220 Y HN 0.021 nan 8.280 nan 0.000 0.556 221 N N -1.282 117.533 118.700 0.192 0.000 2.365 221 N HA -0.017 4.676 4.740 -0.079 0.000 0.257 221 N C -1.162 174.431 175.510 0.139 0.000 1.287 221 N CA -0.128 53.019 53.050 0.160 0.000 0.882 221 N CB 0.354 38.952 38.487 0.185 0.000 1.250 221 N HN 0.168 nan 8.380 nan 0.000 0.507 222 Y N 3.191 123.442 120.300 -0.081 0.000 2.477 222 Y HA 0.163 4.665 4.550 -0.080 0.000 0.349 222 Y C 0.438 176.177 175.900 -0.268 0.000 0.977 222 Y CA -1.007 56.911 58.100 -0.303 0.000 1.214 222 Y CB 0.394 38.681 38.460 -0.287 0.000 1.124 222 Y HN 0.012 nan 8.280 nan 0.000 0.521 223 D N 3.722 123.739 120.400 -0.637 0.000 2.395 223 D HA 0.117 4.709 4.640 -0.079 0.000 0.213 223 D C -0.528 175.770 176.300 -0.003 0.000 1.110 223 D CA -0.030 53.663 54.000 -0.513 0.000 0.835 223 D CB 0.076 40.546 40.800 -0.550 0.000 0.965 223 D HN 0.602 nan 8.370 nan 0.000 0.505 224 K N -2.010 118.378 120.400 -0.020 0.000 2.607 224 K HA 0.621 4.893 4.320 -0.079 0.000 0.287 224 K C -1.500 175.109 176.600 0.015 0.000 0.996 224 K CA -0.840 55.496 56.287 0.082 0.000 0.876 224 K CB 1.220 33.788 32.500 0.112 0.000 1.496 224 K HN -0.184 nan 8.250 nan 0.000 0.415 225 S N 1.032 116.765 115.700 0.057 0.000 2.532 225 S HA 0.677 5.099 4.470 -0.079 0.000 0.299 225 S C -0.645 173.976 174.600 0.035 0.000 1.105 225 S CA -0.872 57.346 58.200 0.031 0.000 1.018 225 S CB 0.748 63.988 63.200 0.066 0.000 1.021 225 S HN 0.612 nan 8.310 nan 0.000 0.483 226 I N -0.577 119.994 120.570 0.001 0.000 2.865 226 I HA 0.791 4.913 4.170 -0.079 0.000 0.302 226 I C -1.538 174.644 176.117 0.108 0.000 1.140 226 I CA -1.167 60.161 61.300 0.046 0.000 1.021 226 I CB 1.915 39.858 38.000 -0.095 0.000 1.233 226 I HN 0.300 nan 8.210 nan 0.000 0.427 227 V N 3.553 123.596 119.914 0.216 0.000 2.347 227 V HA 0.436 4.509 4.120 -0.079 0.000 0.280 227 V C -0.923 175.324 176.094 0.255 0.000 1.021 227 V CA 0.020 62.464 62.300 0.240 0.000 0.847 227 V CB 0.943 32.928 31.823 0.270 0.000 0.990 227 V HN 0.745 nan 8.190 nan 0.000 0.444 228 D N 3.023 123.523 120.400 0.166 0.000 2.402 228 D HA 0.198 4.790 4.640 -0.079 0.000 0.252 228 D C 1.032 177.375 176.300 0.072 0.000 1.294 228 D CA 0.003 54.073 54.000 0.117 0.000 0.948 228 D CB 2.100 42.950 40.800 0.082 0.000 1.202 228 D HN 0.455 nan 8.370 nan 0.000 0.561 229 S N 1.649 117.370 115.700 0.034 0.000 2.474 229 S HA 0.001 4.423 4.470 -0.079 0.000 0.235 229 S C 1.640 176.242 174.600 0.004 0.000 0.997 229 S CA 0.956 59.158 58.200 0.004 0.000 0.949 229 S CB 0.031 63.191 63.200 -0.067 0.000 0.766 229 S HN 0.396 nan 8.310 nan 0.000 0.517 230 G N 0.290 109.080 108.800 -0.016 0.000 3.284 230 G HA2 0.356 4.269 3.960 -0.079 0.000 0.236 230 G HA3 0.356 4.269 3.960 -0.079 0.000 0.236 230 G C -0.008 174.875 174.900 -0.028 0.000 1.158 230 G CA -0.182 44.887 45.100 -0.051 0.000 0.774 230 G HN 0.470 nan 8.290 nan 0.000 0.545 231 T N -0.184 114.376 114.554 0.010 0.000 2.855 231 T HA 0.374 4.676 4.350 -0.079 0.000 0.281 231 T C 1.301 176.021 174.700 0.033 0.000 1.007 231 T CA -0.330 61.778 62.100 0.014 0.000 1.009 231 T CB 2.050 70.925 68.868 0.010 0.000 0.983 231 T HN -0.048 nan 8.240 nan 0.000 0.455 232 T N 2.662 117.234 114.554 0.029 0.000 2.770 232 T HA 0.016 4.318 4.350 -0.079 0.000 0.258 232 T C 1.005 175.729 174.700 0.039 0.000 1.039 232 T CA 0.840 62.966 62.100 0.045 0.000 1.143 232 T CB -0.068 68.820 68.868 0.033 0.000 0.866 232 T HN 0.419 nan 8.240 nan 0.000 0.428 233 N N 1.280 119.986 118.700 0.010 0.000 2.463 233 N HA 0.346 5.039 4.740 -0.079 0.000 0.270 233 N C -0.737 174.771 175.510 -0.004 0.000 1.205 233 N CA -0.742 52.302 53.050 -0.011 0.000 0.974 233 N CB 0.372 38.830 38.487 -0.047 0.000 1.197 233 N HN 0.075 nan 8.380 nan 0.000 0.504 234 L N 1.571 122.784 121.223 -0.016 0.000 2.385 234 L HA 0.182 4.475 4.340 -0.079 0.000 0.281 234 L C -0.079 176.774 176.870 -0.028 0.000 1.106 234 L CA 0.211 55.041 54.840 -0.018 0.000 0.856 234 L CB -0.342 41.697 42.059 -0.032 0.000 1.186 234 L HN 0.349 nan 8.230 nan 0.000 0.453 235 R N 6.244 126.727 120.500 -0.028 0.000 2.460 235 R HA 0.715 5.008 4.340 -0.079 0.000 0.303 235 R C -1.242 175.047 176.300 -0.018 0.000 0.968 235 R CA -0.828 55.242 56.100 -0.050 0.000 0.889 235 R CB 1.367 31.619 30.300 -0.080 0.000 1.123 235 R HN 0.571 nan 8.270 nan 0.000 0.455 236 L N 3.129 124.358 121.223 0.009 0.000 2.401 236 L HA 0.493 4.785 4.340 -0.079 0.000 0.266 236 L C -2.425 174.483 176.870 0.062 0.000 0.991 236 L CA -2.760 52.132 54.840 0.087 0.000 0.818 236 L CB 2.566 44.758 42.059 0.222 0.000 1.321 236 L HN 0.279 nan 8.230 nan 0.000 0.413 237 P HA -0.001 nan 4.420 nan 0.000 0.266 237 P C 0.279 177.652 177.300 0.122 0.000 1.195 237 P CA -0.156 62.981 63.100 0.061 0.000 0.768 237 P CB 0.709 32.469 31.700 0.100 0.000 0.838 238 K N 3.442 123.898 120.400 0.094 0.000 2.071 238 K HA -0.303 3.969 4.320 -0.079 0.000 0.217 238 K C 1.464 178.165 176.600 0.169 0.000 1.054 238 K CA 2.147 58.512 56.287 0.129 0.000 0.937 238 K CB -0.158 32.397 32.500 0.092 0.000 0.719 238 K HN 0.249 nan 8.250 nan 0.000 0.454 239 K N -0.106 120.366 120.400 0.120 0.000 1.985 239 K HA -0.116 4.157 4.320 -0.079 0.000 0.210 239 K C 2.058 178.713 176.600 0.093 0.000 1.047 239 K CA 1.790 58.123 56.287 0.078 0.000 0.932 239 K CB -0.171 32.342 32.500 0.022 0.000 0.716 239 K HN 0.008 nan 8.250 nan 0.000 0.439 240 V N 1.170 121.154 119.914 0.116 0.000 2.392 240 V HA -0.256 3.817 4.120 -0.079 0.000 0.249 240 V C 2.004 178.188 176.094 0.151 0.000 1.059 240 V CA 1.772 64.158 62.300 0.144 0.000 1.051 240 V CB -0.589 31.359 31.823 0.208 0.000 0.658 240 V HN 0.247 nan 8.190 nan 0.000 0.455 241 F N 1.261 121.236 119.950 0.042 0.000 2.113 241 F HA -0.140 4.340 4.527 -0.079 0.000 0.297 241 F C 2.374 178.196 175.800 0.037 0.000 1.103 241 F CA 2.122 60.147 58.000 0.041 0.000 1.248 241 F CB -0.264 38.761 39.000 0.042 0.000 0.999 241 F HN 0.143 nan 8.300 nan 0.000 0.475 242 E N 0.270 120.484 120.200 0.022 0.000 2.058 242 E HA -0.225 4.078 4.350 -0.079 0.000 0.194 242 E C 2.331 178.835 176.600 -0.161 0.000 0.997 242 E CA 1.318 57.656 56.400 -0.103 0.000 0.801 242 E CB -0.479 29.240 29.700 0.031 0.000 0.746 242 E HN 0.499 nan 8.360 nan 0.000 0.450 243 A N 0.926 123.698 122.820 -0.081 0.000 1.972 243 A HA -0.138 4.135 4.320 -0.079 0.000 0.219 243 A C 2.277 179.793 177.584 -0.114 0.000 1.169 243 A CA 1.766 53.757 52.037 -0.075 0.000 0.635 243 A CB -0.539 18.450 19.000 -0.019 0.000 0.810 243 A HN 0.315 nan 8.150 nan 0.000 0.446 244 A N -0.824 121.909 122.820 -0.145 0.000 1.874 244 A HA 0.142 4.414 4.320 -0.079 0.000 0.214 244 A C 2.202 179.657 177.584 -0.215 0.000 1.189 244 A CA 1.354 53.302 52.037 -0.148 0.000 0.615 244 A CB -0.845 18.084 19.000 -0.119 0.000 0.830 244 A HN 0.309 nan 8.150 nan 0.000 0.443 245 V N 0.745 120.433 119.914 -0.376 0.000 2.255 245 V HA -0.320 3.753 4.120 -0.079 0.000 0.247 245 V C 2.572 178.378 176.094 -0.480 0.000 1.051 245 V CA 2.465 64.481 62.300 -0.474 0.000 1.018 245 V CB -0.668 30.750 31.823 -0.675 0.000 0.641 245 V HN 0.672 nan 8.190 nan 0.000 0.445 246 K N -0.147 120.032 120.400 -0.368 0.000 2.127 246 K HA -0.232 4.041 4.320 -0.079 0.000 0.208 246 K C 2.144 178.609 176.600 -0.226 0.000 1.047 246 K CA 2.131 58.247 56.287 -0.286 0.000 0.927 246 K CB -0.179 32.210 32.500 -0.186 0.000 0.716 246 K HN 0.509 nan 8.250 nan 0.000 0.450 247 S N 0.354 115.949 115.700 -0.174 0.000 2.446 247 S HA 0.056 4.479 4.470 -0.079 0.000 0.225 247 S C 1.782 176.339 174.600 -0.072 0.000 1.016 247 S CA 0.562 58.701 58.200 -0.101 0.000 0.943 247 S CB 0.024 63.187 63.200 -0.062 0.000 0.786 247 S HN 0.275 nan 8.310 nan 0.000 0.508 248 I N 1.033 121.538 120.570 -0.109 0.000 2.584 248 I HA -0.026 4.096 4.170 -0.079 0.000 0.255 248 I C 2.358 178.443 176.117 -0.054 0.000 1.145 248 I CA 0.799 62.118 61.300 0.031 0.000 1.462 248 I CB -0.114 37.984 38.000 0.164 0.000 1.102 248 I HN 0.140 nan 8.210 nan 0.000 0.433 249 K N 1.504 121.647 120.400 -0.428 0.000 1.973 249 K HA -0.147 4.125 4.320 -0.079 0.000 0.212 249 K C 2.287 178.815 176.600 -0.119 0.000 1.047 249 K CA 1.596 57.586 56.287 -0.495 0.000 0.937 249 K CB -0.276 31.754 32.500 -0.783 0.000 0.721 249 K HN 0.230 nan 8.250 nan 0.000 0.440 250 A N 1.109 123.854 122.820 -0.126 0.000 1.894 250 A HA -0.295 3.977 4.320 -0.079 0.000 0.220 250 A C 2.294 179.882 177.584 0.006 0.000 1.237 250 A CA 2.683 54.692 52.037 -0.047 0.000 0.660 250 A CB -1.394 17.572 19.000 -0.057 0.000 0.835 250 A HN 0.521 nan 8.150 nan 0.000 0.461 251 A N -1.000 121.833 122.820 0.022 0.000 2.248 251 A HA 0.190 4.462 4.320 -0.079 0.000 0.210 251 A C 1.850 179.461 177.584 0.046 0.000 1.174 251 A CA 1.895 53.958 52.037 0.042 0.000 0.750 251 A CB -0.545 18.497 19.000 0.069 0.000 0.780 251 A HN 1.282 nan 8.150 nan 0.000 0.478 252 S N -1.826 113.934 115.700 0.101 0.000 2.847 252 S HA 0.035 4.458 4.470 -0.079 0.000 0.254 252 S C 1.407 176.178 174.600 0.285 0.000 1.039 252 S CA 0.666 58.940 58.200 0.124 0.000 1.113 252 S CB -0.614 62.689 63.200 0.170 0.000 1.092 252 S HN 0.768 nan 8.310 nan 0.000 0.620 253 S N 1.535 117.366 115.700 0.218 0.000 2.440 253 S HA -0.165 4.258 4.470 -0.079 0.000 0.240 253 S C 1.589 176.269 174.600 0.134 0.000 1.014 253 S CA 1.767 60.097 58.200 0.215 0.000 0.980 253 S CB -1.549 61.716 63.200 0.109 0.000 0.775 253 S HN 0.493 nan 8.310 nan 0.000 0.499 254 T N 1.642 116.239 114.554 0.071 0.000 3.309 254 T HA 0.063 4.366 4.350 -0.079 0.000 0.265 254 T C 0.166 174.860 174.700 -0.011 0.000 1.194 254 T CA 0.574 62.682 62.100 0.013 0.000 1.037 254 T CB -0.469 68.386 68.868 -0.021 0.000 0.917 254 T HN 0.589 nan 8.240 nan 0.000 0.558 255 E N 0.648 120.849 120.200 0.001 0.000 2.449 255 E HA 0.332 4.635 4.350 -0.079 0.000 0.278 255 E C -1.163 175.238 176.600 -0.332 0.000 0.992 255 E CA -1.025 55.277 56.400 -0.164 0.000 0.807 255 E CB 1.521 31.103 29.700 -0.195 0.000 1.350 255 E HN 0.084 nan 8.360 nan 0.000 0.462 256 K N 1.215 121.302 120.400 -0.522 0.000 2.244 256 K HA 0.551 4.823 4.320 -0.079 0.000 0.260 256 K C -1.272 174.883 176.600 -0.743 0.000 0.951 256 K CA -0.413 55.619 56.287 -0.425 0.000 0.826 256 K CB 0.566 32.951 32.500 -0.193 0.000 1.108 256 K HN 0.348 nan 8.250 nan 0.000 0.433 257 F N 1.478 121.412 119.950 -0.026 0.000 2.556 257 F HA 0.365 4.844 4.527 -0.081 0.000 0.314 257 F C -2.104 173.673 175.800 -0.039 0.000 1.106 257 F CA -2.202 55.691 58.000 -0.177 0.000 0.911 257 F CB 1.711 40.580 39.000 -0.218 0.000 1.190 257 F HN 0.370 nan 8.300 nan 0.000 0.448 258 P HA 0.057 nan 4.420 nan 0.000 0.267 258 P C 0.356 177.795 177.300 0.233 0.000 1.205 258 P CA -0.111 63.065 63.100 0.126 0.000 0.765 258 P CB 0.608 32.352 31.700 0.075 0.000 0.828 259 D N 2.019 122.578 120.400 0.265 0.000 2.358 259 D HA -0.061 4.532 4.640 -0.079 0.000 0.241 259 D C 1.127 177.615 176.300 0.314 0.000 1.094 259 D CA 0.498 54.724 54.000 0.376 0.000 0.907 259 D CB -0.417 40.555 40.800 0.288 0.000 0.893 259 D HN 0.501 nan 8.370 nan 0.000 0.528 260 G N -0.190 108.744 108.800 0.224 0.000 2.833 260 G HA2 -0.071 3.842 3.960 -0.079 0.000 0.210 260 G HA3 -0.071 3.842 3.960 -0.079 0.000 0.210 260 G C 1.018 176.005 174.900 0.146 0.000 1.139 260 G CA -0.182 45.024 45.100 0.176 0.000 0.771 260 G HN 0.284 nan 8.290 nan 0.000 0.535 261 F N 0.707 120.611 119.950 -0.077 0.000 2.202 261 F HA -0.069 4.410 4.527 -0.080 0.000 0.301 261 F C 1.905 177.520 175.800 -0.309 0.000 1.082 261 F CA 1.203 59.049 58.000 -0.256 0.000 1.313 261 F CB -0.097 38.627 39.000 -0.460 0.000 1.024 261 F HN 0.237 nan 8.300 nan 0.000 0.495 262 W N 0.317 121.574 121.300 -0.072 0.000 2.595 262 W HA 0.047 4.658 4.660 -0.081 0.000 0.257 262 W C 1.663 178.258 176.519 0.127 0.000 1.267 262 W CA 0.322 57.542 57.345 -0.209 0.000 1.300 262 W CB -0.321 29.053 29.460 -0.144 0.000 1.120 262 W HN -0.010 nan 8.180 nan 0.000 0.618 263 L N -0.016 121.368 121.223 0.269 0.000 2.567 263 L HA 0.328 4.621 4.340 -0.079 0.000 0.225 263 L C 1.978 178.927 176.870 0.131 0.000 1.119 263 L CA 0.699 55.679 54.840 0.233 0.000 0.871 263 L CB -0.591 41.574 42.059 0.178 0.000 1.036 263 L HN 0.234 nan 8.230 nan 0.000 0.459 264 G N 0.153 108.984 108.800 0.052 0.000 2.176 264 G HA2 -0.315 3.598 3.960 -0.079 0.000 0.253 264 G HA3 -0.315 3.598 3.960 -0.079 0.000 0.253 264 G C 0.787 175.699 174.900 0.019 0.000 0.979 264 G CA 0.562 45.663 45.100 0.001 0.000 0.641 264 G HN 0.422 nan 8.290 nan 0.000 0.530 265 E N 0.019 120.245 120.200 0.043 0.000 2.204 265 E HA 0.074 4.377 4.350 -0.079 0.000 0.194 265 E C 1.398 178.032 176.600 0.057 0.000 0.989 265 E CA 1.084 57.514 56.400 0.051 0.000 0.824 265 E CB 0.055 29.791 29.700 0.060 0.000 0.756 265 E HN 0.723 nan 8.360 nan 0.000 0.477 266 Q N -0.371 119.478 119.800 0.081 0.000 2.484 266 Q HA 0.480 4.772 4.340 -0.079 0.000 0.285 266 Q C -0.890 175.222 176.000 0.187 0.000 1.097 266 Q CA -0.691 55.173 55.803 0.102 0.000 0.802 266 Q CB 2.192 30.983 28.738 0.089 0.000 1.444 266 Q HN 0.016 nan 8.270 nan 0.000 0.429 267 L N 0.960 122.260 121.223 0.129 0.000 2.416 267 L HA 0.677 4.969 4.340 -0.079 0.000 0.262 267 L C -0.199 176.672 176.870 0.001 0.000 1.093 267 L CA -1.061 53.863 54.840 0.139 0.000 0.801 267 L CB 1.206 43.281 42.059 0.026 0.000 1.191 267 L HN 0.421 nan 8.230 nan 0.000 0.459 268 V N -1.964 117.875 119.914 -0.126 0.000 2.769 268 V HA 0.687 4.760 4.120 -0.079 0.000 0.312 268 V C -0.545 175.220 176.094 -0.548 0.000 1.061 268 V CA -0.726 61.264 62.300 -0.517 0.000 0.931 268 V CB 1.557 32.840 31.823 -0.901 0.000 1.010 268 V HN 0.843 nan 8.190 nan 0.000 0.433 269 c N 3.171 121.315 118.600 -0.760 0.000 2.802 269 c HA 0.851 5.373 4.570 -0.079 0.000 0.307 269 c C -0.870 172.753 174.090 -0.778 0.000 1.222 269 c CA -0.404 55.588 56.329 -0.563 0.000 1.580 269 c CB 1.650 43.979 42.510 -0.302 0.000 2.119 269 c HN 0.997 nan 8.230 nan 0.000 0.479 270 W N 0.754 122.038 121.300 -0.027 0.000 3.062 270 W HA 0.441 5.058 4.660 -0.072 0.000 0.336 270 W C -0.813 175.688 176.519 -0.029 0.000 1.224 270 W CA -0.461 56.863 57.345 -0.035 0.000 1.159 270 W CB 1.137 30.578 29.460 -0.032 0.000 1.454 270 W HN 0.789 nan 8.180 nan 0.000 0.569 271 Q N 1.140 121.064 119.800 0.207 0.000 2.354 271 Q HA 0.600 4.893 4.340 -0.079 0.000 0.244 271 Q C 0.324 176.392 176.000 0.114 0.000 0.969 271 Q CA -0.547 55.323 55.803 0.111 0.000 0.885 271 Q CB 0.852 29.633 28.738 0.072 0.000 1.241 271 Q HN 0.350 nan 8.270 nan 0.000 0.461 272 A N 1.651 124.519 122.820 0.081 0.000 2.616 272 A HA 0.261 4.534 4.320 -0.079 0.000 0.234 272 A C 1.453 179.088 177.584 0.085 0.000 1.024 272 A CA 0.747 52.832 52.037 0.081 0.000 0.758 272 A CB -1.144 17.890 19.000 0.057 0.000 0.939 272 A HN 1.520 nan 8.150 nan 0.000 0.510 273 G N 1.487 110.350 108.800 0.106 0.000 2.186 273 G HA2 -0.279 3.634 3.960 -0.079 0.000 0.266 273 G HA3 -0.279 3.634 3.960 -0.079 0.000 0.266 273 G C 0.793 175.734 174.900 0.068 0.000 0.982 273 G CA 1.710 46.872 45.100 0.103 0.000 0.670 273 G HN 2.375 nan 8.290 nan 0.000 0.533 274 T N -2.257 112.320 114.554 0.038 0.000 3.228 274 T HA 0.452 4.754 4.350 -0.079 0.000 0.278 274 T C 0.680 175.248 174.700 -0.220 0.000 1.014 274 T CA 0.748 62.824 62.100 -0.040 0.000 0.904 274 T CB 0.346 69.209 68.868 -0.007 0.000 1.110 274 T HN 0.314 nan 8.240 nan 0.000 0.541 275 T N 5.672 120.039 114.554 -0.310 0.000 2.867 275 T HA 0.210 4.513 4.350 -0.079 0.000 0.297 275 T C -2.020 172.146 174.700 -0.889 0.000 0.989 275 T CA -0.665 60.931 62.100 -0.840 0.000 1.159 275 T CB 0.792 69.008 68.868 -1.085 0.000 0.928 275 T HN 0.223 nan 8.240 nan 0.000 0.538 276 P HA 0.106 nan 4.420 nan 0.000 0.228 276 P C 0.371 177.429 177.300 -0.404 0.000 1.748 276 P CA -0.328 62.398 63.100 -0.625 0.000 0.909 276 P CB -0.360 30.949 31.700 -0.653 0.000 1.882 277 W N 2.058 123.258 121.300 -0.167 0.000 2.290 277 W HA -0.306 4.306 4.660 -0.079 0.000 0.318 277 W C 2.323 178.844 176.519 0.005 0.000 1.248 277 W CA 1.324 58.671 57.345 0.003 0.000 1.263 277 W CB -1.199 28.258 29.460 -0.006 0.000 1.147 277 W HN 0.240 nan 8.180 nan 0.000 0.494 278 N N 2.221 121.023 118.700 0.170 0.000 2.417 278 N HA -0.206 4.486 4.740 -0.079 0.000 0.187 278 N C 1.154 176.647 175.510 -0.028 0.000 1.027 278 N CA 2.107 55.192 53.050 0.058 0.000 0.891 278 N CB -1.135 37.334 38.487 -0.029 0.000 0.956 278 N HN 0.518 nan 8.380 nan 0.000 0.442 279 I N -4.592 115.880 120.570 -0.164 0.000 3.793 279 I HA 0.342 4.464 4.170 -0.079 0.000 0.315 279 I C -0.359 175.604 176.117 -0.256 0.000 1.275 279 I CA -0.517 60.633 61.300 -0.249 0.000 1.214 279 I CB -0.327 37.460 38.000 -0.354 0.000 1.018 279 I HN -0.242 nan 8.210 nan 0.000 0.439 280 F N 3.744 123.783 119.950 0.149 0.000 2.408 280 F HA 0.543 5.021 4.527 -0.082 0.000 0.344 280 F C -2.102 173.838 175.800 0.234 0.000 1.112 280 F CA -2.607 55.531 58.000 0.231 0.000 1.096 280 F CB 0.731 39.880 39.000 0.248 0.000 1.129 280 F HN -0.122 nan 8.300 nan 0.000 0.486 281 P HA 0.154 nan 4.420 nan 0.000 0.277 281 P C -0.720 176.785 177.300 0.342 0.000 1.240 281 P CA -0.411 62.870 63.100 0.301 0.000 0.798 281 P CB 1.122 32.953 31.700 0.218 0.000 0.979 282 V N 0.442 120.488 119.914 0.220 0.000 2.775 282 V HA 0.376 4.448 4.120 -0.079 0.000 0.299 282 V C 0.198 176.363 176.094 0.118 0.000 1.062 282 V CA -0.247 62.168 62.300 0.191 0.000 1.063 282 V CB -0.166 31.728 31.823 0.118 0.000 0.994 282 V HN 0.279 nan 8.190 nan 0.000 0.483 283 I N 2.729 123.349 120.570 0.083 0.000 2.433 283 I HA 0.482 4.604 4.170 -0.079 0.000 0.292 283 I C 0.102 176.186 176.117 -0.055 0.000 1.001 283 I CA -0.135 61.153 61.300 -0.020 0.000 1.119 283 I CB 2.034 39.968 38.000 -0.110 0.000 1.289 283 I HN 0.672 nan 8.210 nan 0.000 0.438 284 S N 6.493 122.133 115.700 -0.100 0.000 2.478 284 S HA 0.634 5.056 4.470 -0.079 0.000 0.312 284 S C -0.533 173.914 174.600 -0.255 0.000 1.094 284 S CA -0.557 57.526 58.200 -0.196 0.000 1.081 284 S CB 0.994 64.089 63.200 -0.175 0.000 1.007 284 S HN 0.332 nan 8.310 nan 0.000 0.475 285 L N 3.870 124.861 121.223 -0.387 0.000 2.305 285 L HA 0.464 4.757 4.340 -0.079 0.000 0.284 285 L C -1.213 175.294 176.870 -0.605 0.000 1.013 285 L CA -0.752 53.847 54.840 -0.403 0.000 0.819 285 L CB 0.741 42.576 42.059 -0.373 0.000 1.227 285 L HN 0.621 nan 8.230 nan 0.000 0.417 286 Y N 4.416 124.419 120.300 -0.495 0.000 2.504 286 Y HA 0.335 4.838 4.550 -0.078 0.000 0.351 286 Y C 0.205 175.790 175.900 -0.525 0.000 0.988 286 Y CA -0.128 57.656 58.100 -0.528 0.000 1.239 286 Y CB 0.430 38.631 38.460 -0.432 0.000 1.128 286 Y HN 0.371 nan 8.280 nan 0.000 0.525 287 L N 4.467 125.256 121.223 -0.723 0.000 2.343 287 L HA 0.420 4.713 4.340 -0.079 0.000 0.275 287 L C 0.372 177.017 176.870 -0.376 0.000 1.056 287 L CA -0.952 53.516 54.840 -0.620 0.000 0.804 287 L CB 1.245 42.776 42.059 -0.881 0.000 1.203 287 L HN 0.600 nan 8.230 nan 0.000 0.440 288 M N 1.564 121.120 119.600 -0.073 0.000 2.248 288 M HA 0.209 4.642 4.480 -0.079 0.000 0.345 288 M C 0.532 176.998 176.300 0.276 0.000 1.243 288 M CA 0.272 55.632 55.300 0.100 0.000 1.090 288 M CB 0.767 33.434 32.600 0.113 0.000 1.683 288 M HN 0.695 nan 8.290 nan 0.000 0.450 289 G N 3.249 112.242 108.800 0.322 0.000 2.535 289 G HA2 0.183 4.096 3.960 -0.079 0.000 0.282 289 G HA3 0.183 4.096 3.960 -0.079 0.000 0.282 289 G C -0.038 175.038 174.900 0.295 0.000 1.350 289 G CA -0.416 44.940 45.100 0.426 0.000 1.039 289 G HN 0.921 nan 8.290 nan 0.000 0.509 290 E N -1.842 118.509 120.200 0.252 0.000 2.474 290 E HA 0.147 4.450 4.350 -0.079 0.000 0.194 290 E C 0.744 177.414 176.600 0.117 0.000 1.041 290 E CA -0.020 56.475 56.400 0.157 0.000 0.874 290 E CB 0.566 30.326 29.700 0.101 0.000 0.914 290 E HN 0.320 nan 8.360 nan 0.000 0.498 291 V N -2.994 117.001 119.914 0.136 0.000 3.141 291 V HA 0.404 4.476 4.120 -0.079 0.000 0.312 291 V C 0.112 176.270 176.094 0.107 0.000 1.157 291 V CA -1.059 61.303 62.300 0.103 0.000 1.041 291 V CB 1.710 33.584 31.823 0.086 0.000 1.071 291 V HN -0.254 nan 8.190 nan 0.000 0.441 292 T N 3.364 117.967 114.554 0.082 0.000 2.831 292 T HA 0.164 4.466 4.350 -0.079 0.000 0.291 292 T C 0.766 175.517 174.700 0.084 0.000 0.981 292 T CA 1.825 63.969 62.100 0.075 0.000 1.174 292 T CB -1.290 67.611 68.868 0.056 0.000 0.929 292 T HN 1.070 nan 8.240 nan 0.000 0.532 293 N N 1.249 120.002 118.700 0.088 0.000 2.776 293 N HA -0.166 4.526 4.740 -0.079 0.000 0.250 293 N C -0.210 175.371 175.510 0.117 0.000 1.112 293 N CA 0.213 53.316 53.050 0.088 0.000 0.733 293 N CB -0.317 38.211 38.487 0.068 0.000 1.097 293 N HN 0.591 nan 8.380 nan 0.000 0.558 294 Q N 1.221 121.112 119.800 0.151 0.000 2.333 294 Q HA 0.494 4.787 4.340 -0.079 0.000 0.267 294 Q C -0.941 175.216 176.000 0.262 0.000 1.012 294 Q CA -0.187 55.739 55.803 0.205 0.000 0.824 294 Q CB 1.725 30.590 28.738 0.213 0.000 1.290 294 Q HN 0.177 nan 8.270 nan 0.000 0.449 295 S N 3.010 118.897 115.700 0.312 0.000 2.748 295 S HA 0.849 5.271 4.470 -0.079 0.000 0.299 295 S C -0.557 174.328 174.600 0.475 0.000 1.119 295 S CA -0.542 57.847 58.200 0.315 0.000 0.997 295 S CB 0.752 64.126 63.200 0.290 0.000 1.223 295 S HN 0.617 nan 8.310 nan 0.000 0.541 296 F N -1.125 118.889 119.950 0.107 0.000 2.779 296 F HA 0.787 5.265 4.527 -0.081 0.000 0.316 296 F C -1.150 174.427 175.800 -0.371 0.000 1.164 296 F CA -1.423 56.531 58.000 -0.078 0.000 0.924 296 F CB 1.213 39.989 39.000 -0.374 0.000 1.348 296 F HN 0.661 nan 8.300 nan 0.000 0.467 297 R N 1.838 122.044 120.500 -0.491 0.000 2.744 297 R HA 0.835 5.127 4.340 -0.079 0.000 0.279 297 R C -1.695 174.271 176.300 -0.557 0.000 0.977 297 R CA -0.941 54.632 56.100 -0.878 0.000 0.906 297 R CB 2.546 32.016 30.300 -1.383 0.000 1.197 297 R HN 0.957 nan 8.270 nan 0.000 0.463 298 I N -0.388 119.789 120.570 -0.655 0.000 2.412 298 I HA 0.508 4.631 4.170 -0.079 0.000 0.296 298 I C -0.840 175.079 176.117 -0.331 0.000 0.987 298 I CA -0.793 60.173 61.300 -0.557 0.000 1.180 298 I CB 2.330 39.759 38.000 -0.952 0.000 1.340 298 I HN 0.491 nan 8.210 nan 0.000 0.455 299 T N 6.713 121.224 114.554 -0.072 0.000 2.797 299 T HA 0.626 4.929 4.350 -0.079 0.000 0.279 299 T C -0.343 174.474 174.700 0.195 0.000 0.991 299 T CA -0.237 61.874 62.100 0.019 0.000 0.979 299 T CB 1.532 70.407 68.868 0.011 0.000 0.943 299 T HN 0.421 nan 8.240 nan 0.000 0.444 300 I N 3.479 124.136 120.570 0.145 0.000 2.389 300 I HA 0.371 4.494 4.170 -0.079 0.000 0.288 300 I C -0.200 176.042 176.117 0.208 0.000 0.999 300 I CA -0.584 60.839 61.300 0.204 0.000 1.129 300 I CB 1.167 39.283 38.000 0.194 0.000 1.288 300 I HN 0.400 nan 8.210 nan 0.000 0.444 301 L N 7.802 129.104 121.223 0.132 0.000 2.456 301 L HA 0.312 4.605 4.340 -0.079 0.000 0.257 301 L C -1.390 175.492 176.870 0.020 0.000 1.162 301 L CA -1.485 53.398 54.840 0.072 0.000 0.808 301 L CB 0.282 42.293 42.059 -0.080 0.000 1.136 301 L HN 0.381 nan 8.230 nan 0.000 0.466 302 P HA -0.135 nan 4.420 nan 0.000 0.218 302 P C 0.958 177.976 177.300 -0.470 0.000 1.149 302 P CA 0.915 63.714 63.100 -0.501 0.000 0.817 302 P CB 0.181 31.920 31.700 0.064 0.000 0.785 303 Q N -0.737 118.704 119.800 -0.599 0.000 2.443 303 Q HA -0.149 4.143 4.340 -0.079 0.000 0.213 303 Q C 2.055 177.882 176.000 -0.289 0.000 0.982 303 Q CA 1.309 56.662 55.803 -0.749 0.000 0.894 303 Q CB -0.587 27.625 28.738 -0.875 0.000 0.947 303 Q HN 0.437 nan 8.270 nan 0.000 0.480 304 Q N -1.661 118.023 119.800 -0.192 0.000 2.324 304 Q HA -0.008 4.284 4.340 -0.079 0.000 0.207 304 Q C 0.671 176.707 176.000 0.059 0.000 0.928 304 Q CA 0.616 56.402 55.803 -0.027 0.000 0.890 304 Q CB 0.382 29.144 28.738 0.041 0.000 1.001 304 Q HN 0.680 nan 8.270 nan 0.000 0.517 305 Y N -1.749 118.561 120.300 0.016 0.000 2.524 305 Y HA 0.460 4.963 4.550 -0.079 0.000 0.266 305 Y C -0.271 175.627 175.900 -0.002 0.000 1.180 305 Y CA -0.430 57.651 58.100 -0.031 0.000 1.244 305 Y CB 0.165 38.579 38.460 -0.077 0.000 1.125 305 Y HN -0.199 nan 8.280 nan 0.000 0.524 306 L N 2.577 123.746 121.223 -0.089 0.000 2.366 306 L HA 0.486 4.778 4.340 -0.079 0.000 0.266 306 L C -0.191 176.847 176.870 0.279 0.000 1.010 306 L CA -0.662 54.237 54.840 0.098 0.000 0.879 306 L CB 1.291 43.328 42.059 -0.037 0.000 1.228 306 L HN 0.077 nan 8.230 nan 0.000 0.439 307 R N 3.592 124.254 120.500 0.270 0.000 2.438 307 R HA 0.328 4.620 4.340 -0.079 0.000 0.287 307 R C -2.385 174.129 176.300 0.358 0.000 1.077 307 R CA -1.393 54.864 56.100 0.260 0.000 1.034 307 R CB 1.012 31.400 30.300 0.147 0.000 0.993 307 R HN 0.190 nan 8.270 nan 0.000 0.459 308 P HA 0.129 nan 4.420 nan 0.000 0.287 308 P C -1.121 176.193 177.300 0.024 0.000 1.281 308 P CA -0.271 62.906 63.100 0.129 0.000 0.781 308 P CB 1.297 33.096 31.700 0.165 0.000 0.903 309 V N 2.724 122.602 119.914 -0.060 0.000 2.680 309 V HA 0.288 4.360 4.120 -0.079 0.000 0.309 309 V C 0.686 176.741 176.094 -0.064 0.000 1.052 309 V CA -0.794 61.485 62.300 -0.034 0.000 0.908 309 V CB 1.755 33.575 31.823 -0.006 0.000 1.001 309 V HN 0.468 nan 8.190 nan 0.000 0.431 316 Q N 2.402 122.194 119.800 -0.013 0.000 2.719 316 Q HA 0.314 4.607 4.340 -0.079 0.000 0.376 316 Q C -1.465 174.532 176.000 -0.005 0.000 0.856 316 Q CA -0.399 55.400 55.803 -0.008 0.000 1.038 316 Q CB 0.740 29.478 28.738 0.001 0.000 1.418 316 Q HN 0.604 nan 8.270 nan 0.000 0.395 317 D N 0.152 120.540 120.400 -0.020 0.000 2.268 317 D HA 0.205 4.798 4.640 -0.079 0.000 0.249 317 D C -0.816 175.462 176.300 -0.038 0.000 1.008 317 D CA -0.309 53.680 54.000 -0.019 0.000 0.939 317 D CB 1.350 42.126 40.800 -0.041 0.000 1.170 317 D HN 0.033 nan 8.370 nan 0.000 0.468 318 D N 0.604 120.998 120.400 -0.009 0.000 2.316 318 D HA 0.269 4.862 4.640 -0.079 0.000 0.245 318 D C -0.540 175.634 176.300 -0.210 0.000 1.171 318 D CA -0.009 53.946 54.000 -0.074 0.000 0.856 318 D CB 0.376 41.241 40.800 0.108 0.000 1.090 318 D HN 0.155 nan 8.370 nan 0.000 0.476 319 c N 2.822 121.153 118.600 -0.448 0.000 2.707 319 c HA 0.619 5.141 4.570 -0.079 0.000 0.313 319 c C -0.817 172.903 174.090 -0.616 0.000 1.209 319 c CA -0.860 55.223 56.329 -0.409 0.000 1.635 319 c CB 0.517 42.906 42.510 -0.203 0.000 2.206 319 c HN 0.535 nan 8.230 nan 0.000 0.485 320 Y N 0.224 120.575 120.300 0.086 0.000 2.504 320 Y HA 0.530 5.033 4.550 -0.079 0.000 0.344 320 Y C -0.013 176.018 175.900 0.219 0.000 1.023 320 Y CA -0.726 57.477 58.100 0.170 0.000 1.020 320 Y CB 1.406 40.009 38.460 0.238 0.000 1.282 320 Y HN 0.522 nan 8.280 nan 0.000 0.454 321 K N 1.863 122.452 120.400 0.315 0.000 2.130 321 K HA 0.419 4.691 4.320 -0.079 0.000 0.268 321 K C -1.316 175.382 176.600 0.163 0.000 0.983 321 K CA -0.718 55.689 56.287 0.200 0.000 0.893 321 K CB 0.849 33.410 32.500 0.102 0.000 1.066 321 K HN 0.557 nan 8.250 nan 0.000 0.450 322 F N 2.968 122.729 119.950 -0.316 0.000 2.444 322 F HA 0.305 4.783 4.527 -0.081 0.000 0.360 322 F C 0.163 175.902 175.800 -0.101 0.000 1.106 322 F CA -0.602 57.179 58.000 -0.365 0.000 1.170 322 F CB 0.654 39.081 39.000 -0.954 0.000 1.113 322 F HN 0.585 nan 8.300 nan 0.000 0.521 323 A N 7.959 130.576 122.820 -0.339 0.000 2.684 323 A HA 0.439 4.712 4.320 -0.079 0.000 0.288 323 A C -0.083 177.304 177.584 -0.328 0.000 1.337 323 A CA -0.238 51.665 52.037 -0.224 0.000 0.946 323 A CB -1.021 17.953 19.000 -0.043 0.000 1.093 323 A HN 0.620 nan 8.150 nan 0.000 0.543 324 I N 1.243 121.399 120.570 -0.690 0.000 2.436 324 I HA 0.387 4.510 4.170 -0.079 0.000 0.289 324 I C -0.207 175.898 176.117 -0.020 0.000 1.010 324 I CA -0.344 60.724 61.300 -0.386 0.000 1.098 324 I CB 2.289 39.987 38.000 -0.503 0.000 1.266 324 I HN 0.304 nan 8.210 nan 0.000 0.434 325 S N 4.279 119.985 115.700 0.010 0.000 2.627 325 S HA 0.496 4.919 4.470 -0.079 0.000 0.283 325 S C -0.871 173.330 174.600 -0.664 0.000 1.127 325 S CA -0.933 57.121 58.200 -0.244 0.000 0.863 325 S CB 2.084 65.177 63.200 -0.178 0.000 1.121 325 S HN 0.637 nan 8.310 nan 0.000 0.479 326 Q N 0.387 119.500 119.800 -1.144 0.000 2.368 326 Q HA 0.580 4.872 4.340 -0.079 0.000 0.237 326 Q C -0.570 175.196 176.000 -0.391 0.000 0.987 326 Q CA -0.233 55.004 55.803 -0.943 0.000 0.896 326 Q CB 1.040 29.252 28.738 -0.876 0.000 1.241 326 Q HN 0.848 nan 8.270 nan 0.000 0.485 327 S N 0.245 115.800 115.700 -0.243 0.000 2.579 327 S HA 0.405 4.827 4.470 -0.079 0.000 0.272 327 S C -0.639 173.879 174.600 -0.136 0.000 1.141 327 S CA -0.103 57.999 58.200 -0.164 0.000 0.843 327 S CB 1.588 64.704 63.200 -0.141 0.000 1.122 327 S HN 0.681 nan 8.310 nan 0.000 0.468 328 S N 0.528 116.147 115.700 -0.135 0.000 2.749 328 S HA 0.208 4.630 4.470 -0.079 0.000 0.246 328 S C 0.647 175.119 174.600 -0.212 0.000 1.023 328 S CA 0.438 58.547 58.200 -0.152 0.000 1.012 328 S CB -0.228 62.911 63.200 -0.102 0.000 0.942 328 S HN 1.099 nan 8.310 nan 0.000 0.531 329 T N -2.210 112.221 114.554 -0.205 0.000 3.200 329 T HA 0.629 4.931 4.350 -0.079 0.000 0.284 329 T C 0.910 175.461 174.700 -0.249 0.000 1.009 329 T CA 0.116 62.081 62.100 -0.224 0.000 0.907 329 T CB 0.212 68.975 68.868 -0.176 0.000 1.120 329 T HN 1.398 nan 8.240 nan 0.000 0.534 330 G N 1.002 109.659 108.800 -0.238 0.000 2.525 330 G HA2 0.062 3.974 3.960 -0.079 0.000 0.685 330 G HA3 0.062 3.974 3.960 -0.079 0.000 0.685 330 G C -0.552 174.277 174.900 -0.119 0.000 1.290 330 G CA -0.669 44.321 45.100 -0.185 0.000 0.915 330 G HN 0.418 nan 8.290 nan 0.000 0.548 331 T N -0.070 114.446 114.554 -0.063 0.000 2.919 331 T HA 0.496 4.798 4.350 -0.079 0.000 0.302 331 T C 0.362 175.028 174.700 -0.058 0.000 1.031 331 T CA 0.195 62.276 62.100 -0.033 0.000 1.127 331 T CB 1.362 70.237 68.868 0.013 0.000 0.952 331 T HN 1.230 nan 8.240 nan 0.000 0.540 332 V N 4.247 124.134 119.914 -0.046 0.000 2.443 332 V HA 0.328 4.400 4.120 -0.079 0.000 0.293 332 V C -0.158 175.936 176.094 0.001 0.000 1.021 332 V CA -0.761 61.517 62.300 -0.036 0.000 0.848 332 V CB 1.403 33.194 31.823 -0.053 0.000 0.998 332 V HN 0.886 nan 8.190 nan 0.000 0.424 333 M N 4.483 124.103 119.600 0.032 0.000 2.497 333 M HA 0.418 4.850 4.480 -0.079 0.000 0.336 333 M C 1.006 177.355 176.300 0.082 0.000 1.378 333 M CA 0.217 55.550 55.300 0.055 0.000 1.375 333 M CB 0.584 33.227 32.600 0.072 0.000 1.337 333 M HN 0.824 nan 8.290 nan 0.000 0.461 334 G N 1.006 109.844 108.800 0.063 0.000 2.494 334 G HA2 0.454 4.366 3.960 -0.079 0.000 0.270 334 G HA3 0.454 4.366 3.960 -0.079 0.000 0.270 334 G C 0.929 175.885 174.900 0.094 0.000 1.423 334 G CA -0.009 45.132 45.100 0.068 0.000 1.055 334 G HN 0.729 nan 8.290 nan 0.000 0.536 335 A N -1.451 121.427 122.820 0.096 0.000 1.948 335 A HA -0.046 4.226 4.320 -0.079 0.000 0.220 335 A C 2.579 180.236 177.584 0.122 0.000 1.177 335 A CA 2.046 54.155 52.037 0.120 0.000 0.636 335 A CB -0.796 18.315 19.000 0.185 0.000 0.815 335 A HN 0.526 nan 8.150 nan 0.000 0.449 336 V N 0.501 120.480 119.914 0.108 0.000 2.250 336 V HA -0.313 3.760 4.120 -0.079 0.000 0.250 336 V C 2.395 178.573 176.094 0.141 0.000 1.060 336 V CA 2.247 64.612 62.300 0.110 0.000 1.030 336 V CB -0.522 31.354 31.823 0.088 0.000 0.643 336 V HN 0.585 nan 8.190 nan 0.000 0.445 337 I N -1.376 119.290 120.570 0.160 0.000 2.500 337 I HA -0.122 4.001 4.170 -0.079 0.000 0.252 337 I C 2.259 178.604 176.117 0.380 0.000 1.142 337 I CA 1.558 63.005 61.300 0.244 0.000 1.451 337 I CB -0.798 37.294 38.000 0.154 0.000 1.093 337 I HN 0.335 nan 8.210 nan 0.000 0.430 338 M N -0.001 119.756 119.600 0.263 0.000 2.388 338 M HA -0.081 4.351 4.480 -0.079 0.000 0.265 338 M C 1.990 178.399 176.300 0.181 0.000 1.088 338 M CA 1.013 56.476 55.300 0.272 0.000 1.134 338 M CB -0.128 32.551 32.600 0.132 0.000 1.384 338 M HN 0.169 nan 8.290 nan 0.000 0.447 339 E N 0.323 120.573 120.200 0.084 0.000 2.077 339 E HA -0.135 4.168 4.350 -0.079 0.000 0.193 339 E C 2.067 178.604 176.600 -0.106 0.000 0.989 339 E CA 1.159 57.557 56.400 -0.004 0.000 0.800 339 E CB -0.297 29.429 29.700 0.043 0.000 0.746 339 E HN 0.600 nan 8.360 nan 0.000 0.452 340 G N 1.404 110.015 108.800 -0.316 0.000 2.553 340 G HA2 -0.244 3.668 3.960 -0.079 0.000 0.218 340 G HA3 -0.244 3.668 3.960 -0.079 0.000 0.218 340 G C 0.505 175.106 174.900 -0.497 0.000 1.195 340 G CA 0.896 45.577 45.100 -0.697 0.000 0.779 340 G HN 0.073 nan 8.290 nan 0.000 0.577 341 F N -2.081 117.939 119.950 0.116 0.000 2.380 341 F HA 0.521 5.001 4.527 -0.078 0.000 0.321 341 F C -0.081 175.779 175.800 0.101 0.000 1.103 341 F CA -1.415 56.665 58.000 0.134 0.000 1.067 341 F CB 0.769 39.885 39.000 0.194 0.000 1.265 341 F HN 0.045 nan 8.300 nan 0.000 0.517 342 Y N 1.675 122.081 120.300 0.176 0.000 2.425 342 Y HA 0.528 5.031 4.550 -0.079 0.000 0.347 342 Y C -0.883 174.913 175.900 -0.173 0.000 0.976 342 Y CA -0.919 57.178 58.100 -0.005 0.000 1.190 342 Y CB 0.485 38.934 38.460 -0.019 0.000 1.136 342 Y HN 0.268 nan 8.280 nan 0.000 0.517 343 V N 7.599 127.119 119.914 -0.657 0.000 2.347 343 V HA 0.323 4.396 4.120 -0.079 0.000 0.280 343 V C -0.562 174.953 176.094 -0.965 0.000 1.021 343 V CA -0.986 60.804 62.300 -0.850 0.000 0.847 343 V CB 1.104 32.480 31.823 -0.745 0.000 0.990 343 V HN 0.544 nan 8.190 nan 0.000 0.444 344 V N 5.607 124.923 119.914 -0.997 0.000 2.350 344 V HA 0.416 4.488 4.120 -0.079 0.000 0.276 344 V C -0.384 175.180 176.094 -0.884 0.000 1.028 344 V CA -0.287 61.563 62.300 -0.749 0.000 0.860 344 V CB 0.976 32.520 31.823 -0.465 0.000 0.990 344 V HN 0.707 nan 8.190 nan 0.000 0.453 345 F N 2.865 122.323 119.950 -0.819 0.000 2.384 345 F HA 0.301 4.781 4.527 -0.079 0.000 0.359 345 F C 0.696 176.191 175.800 -0.510 0.000 1.143 345 F CA -0.509 56.961 58.000 -0.884 0.000 1.216 345 F CB 0.534 38.487 39.000 -1.745 0.000 1.512 345 F HN 0.438 nan 8.300 nan 0.000 0.573 346 D N 2.862 123.197 120.400 -0.108 0.000 2.563 346 D HA 0.141 4.734 4.640 -0.079 0.000 0.222 346 D C 1.400 177.771 176.300 0.118 0.000 1.145 346 D CA 0.053 54.068 54.000 0.024 0.000 1.001 346 D CB 0.273 41.114 40.800 0.068 0.000 1.049 346 D HN 0.406 nan 8.370 nan 0.000 0.515 347 R N 1.641 122.252 120.500 0.185 0.000 2.070 347 R HA -0.119 4.174 4.340 -0.079 0.000 0.233 347 R C 2.216 178.648 176.300 0.219 0.000 1.137 347 R CA 1.588 57.877 56.100 0.315 0.000 0.945 347 R CB -0.274 30.264 30.300 0.396 0.000 0.845 347 R HN 0.396 nan 8.270 nan 0.000 0.430 348 A N 1.204 124.127 122.820 0.172 0.000 1.971 348 A HA -0.241 4.032 4.320 -0.079 0.000 0.222 348 A C 1.769 179.393 177.584 0.066 0.000 1.182 348 A CA 1.841 53.944 52.037 0.110 0.000 0.649 348 A CB -0.382 18.673 19.000 0.091 0.000 0.818 348 A HN 0.300 nan 8.150 nan 0.000 0.458 349 R N -2.403 118.127 120.500 0.049 0.000 2.509 349 R HA 0.225 4.517 4.340 -0.079 0.000 0.300 349 R C -0.336 175.980 176.300 0.026 0.000 0.985 349 R CA -0.091 56.010 56.100 0.003 0.000 1.092 349 R CB 0.396 30.649 30.300 -0.078 0.000 1.237 349 R HN 0.279 nan 8.270 nan 0.000 0.546 350 K N 1.421 121.872 120.400 0.085 0.000 3.148 350 K HA -0.220 4.053 4.320 -0.079 0.000 0.267 350 K C -0.938 175.737 176.600 0.126 0.000 0.996 350 K CA 0.928 57.281 56.287 0.110 0.000 0.737 350 K CB -1.038 31.500 32.500 0.064 0.000 1.308 350 K HN 0.522 nan 8.250 nan 0.000 0.470 351 R N -0.979 119.604 120.500 0.138 0.000 2.680 351 R HA 0.643 4.936 4.340 -0.079 0.000 0.269 351 R C -0.998 175.391 176.300 0.147 0.000 1.026 351 R CA -1.104 55.092 56.100 0.160 0.000 0.889 351 R CB 1.405 31.775 30.300 0.116 0.000 1.241 351 R HN 0.040 nan 8.270 nan 0.000 0.463 352 I N 1.717 122.358 120.570 0.118 0.000 2.410 352 I HA 0.394 4.517 4.170 -0.079 0.000 0.286 352 I C 0.216 176.187 176.117 -0.243 0.000 1.009 352 I CA -0.886 60.289 61.300 -0.209 0.000 1.111 352 I CB 2.105 39.891 38.000 -0.357 0.000 1.262 352 I HN 0.890 nan 8.210 nan 0.000 0.443 353 G N 5.629 114.077 108.800 -0.587 0.000 2.400 353 G HA2 0.643 4.555 3.960 -0.079 0.000 0.301 353 G HA3 0.643 4.555 3.960 -0.079 0.000 0.301 353 G C -1.176 173.230 174.900 -0.823 0.000 1.154 353 G CA -0.143 44.390 45.100 -0.945 0.000 0.852 353 G HN 0.361 nan 8.290 nan 0.000 0.511 354 F N 0.543 120.212 119.950 -0.469 0.000 2.547 354 F HA 0.684 5.163 4.527 -0.080 0.000 0.316 354 F C 0.438 176.116 175.800 -0.204 0.000 1.121 354 F CA -0.674 57.158 58.000 -0.279 0.000 0.911 354 F CB 2.472 41.368 39.000 -0.173 0.000 1.179 354 F HN 0.700 nan 8.300 nan 0.000 0.443 355 A N 1.538 124.388 122.820 0.050 0.000 2.430 355 A HA 0.855 5.128 4.320 -0.079 0.000 0.300 355 A C -0.705 177.070 177.584 0.319 0.000 1.124 355 A CA -0.908 51.201 52.037 0.120 0.000 0.766 355 A CB 1.321 20.236 19.000 -0.140 0.000 1.328 355 A HN 0.879 nan 8.150 nan 0.000 0.424 356 V N -0.293 119.808 119.914 0.311 0.000 2.740 356 V HA 0.546 4.618 4.120 -0.079 0.000 0.303 356 V C 0.522 176.706 176.094 0.150 0.000 1.054 356 V CA 0.131 62.590 62.300 0.265 0.000 1.106 356 V CB 0.864 32.745 31.823 0.096 0.000 0.957 356 V HN 0.946 nan 8.190 nan 0.000 0.486 357 S N 2.765 118.517 115.700 0.086 0.000 2.654 357 S HA 0.697 5.119 4.470 -0.079 0.000 0.283 357 S C 1.302 175.884 174.600 -0.032 0.000 1.180 357 S CA -0.118 58.133 58.200 0.085 0.000 1.021 357 S CB 1.496 64.772 63.200 0.127 0.000 1.018 357 S HN 1.458 nan 8.310 nan 0.000 0.532 358 A N 1.466 124.293 122.820 0.011 0.000 1.883 358 A HA -0.113 4.159 4.320 -0.079 0.000 0.217 358 A C 2.099 179.756 177.584 0.121 0.000 1.186 358 A CA 1.823 53.873 52.037 0.021 0.000 0.624 358 A CB -1.522 17.480 19.000 0.005 0.000 0.822 358 A HN 1.290 nan 8.150 nan 0.000 0.444 359 c N 0.655 119.318 118.600 0.104 0.000 2.379 359 c HA 0.420 4.943 4.570 -0.079 0.000 0.346 359 c C 1.071 175.244 174.090 0.138 0.000 1.305 359 c CA -0.572 55.818 56.329 0.101 0.000 1.657 359 c CB -3.143 39.402 42.510 0.059 0.000 1.739 359 c HN 0.665 nan 8.230 nan 0.000 0.594 360 H N -0.602 118.466 119.070 -0.003 0.000 2.745 360 H HA 0.486 4.994 4.556 -0.080 0.000 0.373 360 H C 0.010 175.336 175.328 -0.003 0.000 1.226 360 H CA -0.609 55.408 56.048 -0.051 0.000 1.435 360 H CB 0.546 30.275 29.762 -0.056 0.000 1.461 360 H HN 0.213 nan 8.280 nan 0.000 0.616 361 V N 0.717 120.518 119.914 -0.188 0.000 2.439 361 V HA 0.064 4.136 4.120 -0.079 0.000 0.271 361 V C 0.346 176.244 176.094 -0.327 0.000 1.040 361 V CA -0.306 61.852 62.300 -0.237 0.000 1.002 361 V CB -0.277 31.405 31.823 -0.234 0.000 1.000 361 V HN 0.726 nan 8.190 nan 0.000 0.477 362 H N 3.979 122.821 119.070 -0.380 0.000 2.487 362 H HA 0.567 5.075 4.556 -0.080 0.000 0.333 362 H C -0.853 174.322 175.328 -0.254 0.000 1.114 362 H CA -0.132 55.719 56.048 -0.329 0.000 1.310 362 H CB 1.975 31.589 29.762 -0.246 0.000 1.462 362 H HN 0.920 nan 8.280 nan 0.000 0.516 363 D N 2.129 122.407 120.400 -0.203 0.000 2.711 363 D HA -0.077 4.516 4.640 -0.079 0.000 0.204 363 D C 0.321 176.482 176.300 -0.232 0.000 1.257 363 D CA -0.478 53.414 54.000 -0.180 0.000 0.808 363 D CB 0.870 41.565 40.800 -0.175 0.000 1.780 363 D HN 0.769 nan 8.370 nan 0.000 0.537 364 E N 1.992 121.990 120.200 -0.336 0.000 2.515 364 E HA -0.023 4.280 4.350 -0.079 0.000 0.201 364 E C 0.309 176.455 176.600 -0.758 0.000 1.071 364 E CA 0.745 56.813 56.400 -0.553 0.000 0.880 364 E CB -0.122 29.188 29.700 -0.650 0.000 0.828 364 E HN 0.413 nan 8.360 nan 0.000 0.540 365 F N 0.386 120.309 119.950 -0.045 0.000 2.362 365 F HA 0.323 4.854 4.527 0.006 0.000 0.264 365 F C 1.253 177.029 175.800 -0.039 0.000 0.905 365 F CA -0.702 57.280 58.000 -0.030 0.000 1.142 365 F CB 0.295 39.290 39.000 -0.009 0.000 1.250 365 F HN -0.282 nan 8.300 nan 0.000 0.771 366 R N 0.597 121.186 120.500 0.149 0.000 2.486 366 R HA 0.560 4.852 4.340 -0.079 0.000 0.286 366 R C -1.072 175.215 176.300 -0.023 0.000 0.999 366 R CA -0.257 55.881 56.100 0.063 0.000 0.993 366 R CB 1.505 31.850 30.300 0.075 0.000 1.084 366 R HN 0.023 nan 8.270 nan 0.000 0.487 367 T N 0.669 115.215 114.554 -0.012 0.000 2.876 367 T HA 0.454 4.756 4.350 -0.079 0.000 0.289 367 T C -0.351 174.369 174.700 0.032 0.000 1.014 367 T CA -0.854 61.227 62.100 -0.032 0.000 0.986 367 T CB 1.916 70.780 68.868 -0.006 0.000 1.021 367 T HN 0.670 nan 8.240 nan 0.000 0.458 368 A N 1.974 124.813 122.820 0.031 0.000 2.477 368 A HA 0.683 4.955 4.320 -0.079 0.000 0.246 368 A C 0.349 178.065 177.584 0.221 0.000 1.078 368 A CA -0.320 51.782 52.037 0.108 0.000 0.770 368 A CB -0.365 18.608 19.000 -0.044 0.000 1.011 368 A HN 1.295 nan 8.150 nan 0.000 0.494 369 A N 1.996 124.986 122.820 0.283 0.000 2.574 369 A HA 0.599 4.872 4.320 -0.079 0.000 0.297 369 A C -0.890 176.804 177.584 0.184 0.000 1.062 369 A CA -0.482 51.709 52.037 0.257 0.000 0.686 369 A CB 1.198 20.280 19.000 0.137 0.000 1.285 369 A HN 1.237 nan 8.150 nan 0.000 0.403 370 V N 2.037 122.044 119.914 0.156 0.000 2.368 370 V HA 0.457 4.530 4.120 -0.079 0.000 0.266 370 V C -0.006 176.032 176.094 -0.094 0.000 1.045 370 V CA 0.045 62.341 62.300 -0.007 0.000 0.899 370 V CB 0.300 32.180 31.823 0.095 0.000 1.006 370 V HN 0.887 nan 8.190 nan 0.000 0.470 371 E N 2.701 122.775 120.200 -0.211 0.000 2.367 371 E HA 0.848 5.150 4.350 -0.079 0.000 0.273 371 E C 0.045 176.392 176.600 -0.420 0.000 0.903 371 E CA -0.591 55.657 56.400 -0.254 0.000 0.764 371 E CB 2.756 32.446 29.700 -0.017 0.000 1.252 371 E HN 0.879 nan 8.360 nan 0.000 0.446 372 G N 1.292 109.645 108.800 -0.746 0.000 2.317 372 G HA2 0.304 4.217 3.960 -0.079 0.000 0.293 372 G HA3 0.304 4.217 3.960 -0.079 0.000 0.293 372 G C -3.069 171.442 174.900 -0.647 0.000 1.287 372 G CA -0.851 43.621 45.100 -1.046 0.000 0.850 372 G HN 0.351 nan 8.290 nan 0.000 0.515 373 P HA 0.802 nan 4.420 nan 0.000 0.281 373 P C -1.101 175.883 177.300 -0.526 0.000 1.264 373 P CA -0.532 62.417 63.100 -0.251 0.000 0.824 373 P CB 0.792 32.598 31.700 0.177 0.000 1.092 374 F N -1.379 118.612 119.950 0.068 0.000 2.764 374 F HA 0.675 5.153 4.527 -0.082 0.000 0.347 374 F C -0.253 175.595 175.800 0.081 0.000 1.151 374 F CA -0.914 57.134 58.000 0.079 0.000 1.021 374 F CB 1.054 40.131 39.000 0.128 0.000 1.438 374 F HN -0.071 nan 8.300 nan 0.000 0.516 375 V N -0.100 119.971 119.914 0.263 0.000 2.925 375 V HA 0.739 4.812 4.120 -0.079 0.000 0.311 375 V C -0.588 175.557 176.094 0.086 0.000 1.104 375 V CA -0.486 61.901 62.300 0.145 0.000 0.954 375 V CB 2.351 34.236 31.823 0.102 0.000 1.022 375 V HN 0.971 nan 8.190 nan 0.000 0.427 376 T N 1.634 116.225 114.554 0.063 0.000 2.654 376 T HA 0.769 5.072 4.350 -0.079 0.000 0.289 376 T C -1.281 173.436 174.700 0.029 0.000 1.062 376 T CA -0.705 61.410 62.100 0.025 0.000 1.041 376 T CB 1.733 70.611 68.868 0.016 0.000 1.417 376 T HN 0.354 nan 8.240 nan 0.000 0.510 382 c N 2.125 120.768 118.600 0.072 0.000 2.539 382 c HA 0.605 5.128 4.570 -0.079 0.000 0.268 382 c C 1.424 175.589 174.090 0.125 0.000 1.395 382 c CA 0.277 56.663 56.329 0.095 0.000 1.757 382 c CB -1.094 41.482 42.510 0.109 0.000 1.851 382 c HN 0.381 nan 8.230 nan 0.000 0.545 383 G N -0.938 107.934 108.800 0.121 0.000 2.483 383 G HA2 0.354 4.266 3.960 -0.079 0.000 0.248 383 G HA3 0.354 4.266 3.960 -0.079 0.000 0.248 383 G C -0.951 174.062 174.900 0.189 0.000 1.248 383 G CA -0.009 45.185 45.100 0.157 0.000 0.838 383 G HN 0.440 nan 8.290 nan 0.000 0.566 384 Y N 2.289 122.656 120.300 0.112 0.000 2.313 384 Y HA 0.351 4.854 4.550 -0.079 0.000 0.332 384 Y C 0.533 176.494 175.900 0.102 0.000 1.071 384 Y CA -0.612 57.561 58.100 0.121 0.000 1.169 384 Y CB 0.675 39.251 38.460 0.193 0.000 1.192 384 Y HN 0.556 nan 8.280 nan 0.000 0.487 385 N N 0.000 118.423 118.700 -0.462 0.000 1.763 385 N HA 0.000 4.692 4.740 -0.079 0.000 0.220 385 N CA 0.000 52.833 53.050 -0.362 0.000 0.885 385 N CB 0.000 38.375 38.487 -0.187 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667