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 1fkn_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.668 176.600 0.113 0.000 1.382 1 E CA 0.000 56.455 56.400 0.091 0.000 0.976 1 E CB 0.000 29.753 29.700 0.088 0.000 0.812 2 M N 1.486 121.144 119.600 0.096 0.000 2.516 2 M HA 0.243 4.723 4.480 -0.000 0.000 0.259 2 M C 0.630 176.971 176.300 0.069 0.000 1.146 2 M CA 0.149 55.511 55.300 0.103 0.000 1.122 2 M CB 1.026 33.695 32.600 0.116 0.000 1.341 2 M HN -0.154 nan 8.290 nan 0.000 0.478 3 V N 2.742 122.685 119.914 0.048 0.000 2.788 3 V HA -0.116 4.004 4.120 -0.000 0.000 0.307 3 V C 0.224 176.312 176.094 -0.011 0.000 1.069 3 V CA 0.744 63.056 62.300 0.020 0.000 1.173 3 V CB 0.238 32.066 31.823 0.008 0.000 0.925 3 V HN 0.561 nan 8.190 nan 0.000 0.492 4 D N 2.591 122.978 120.400 -0.021 0.000 2.945 4 D HA -0.171 4.469 4.640 -0.000 0.000 0.225 4 D C 0.859 177.112 176.300 -0.079 0.000 1.158 4 D CA 1.227 55.199 54.000 -0.047 0.000 0.805 4 D CB -1.129 39.637 40.800 -0.056 0.000 1.098 4 D HN 0.925 nan 8.370 nan 0.000 0.426 5 N N 0.101 118.771 118.700 -0.050 0.000 2.336 5 N HA -0.002 4.738 4.740 -0.000 0.000 0.189 5 N C 0.400 175.884 175.510 -0.044 0.000 1.113 5 N CA 0.154 53.171 53.050 -0.055 0.000 0.858 5 N CB 0.181 38.694 38.487 0.043 0.000 0.970 5 N HN 0.342 nan 8.380 nan 0.000 0.471 6 L N -0.062 121.126 121.223 -0.058 0.000 2.322 6 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 6 L C 0.351 177.119 176.870 -0.170 0.000 1.012 6 L CA -0.927 53.857 54.840 -0.094 0.000 0.815 6 L CB 1.671 43.724 42.059 -0.011 0.000 1.295 6 L HN -0.077 nan 8.230 nan 0.000 0.438 7 R N 0.034 120.281 120.500 -0.422 0.000 2.836 7 R HA 0.830 5.170 4.340 -0.000 0.000 0.269 7 R C -0.560 175.368 176.300 -0.621 0.000 1.010 7 R CA -0.529 55.267 56.100 -0.507 0.000 0.930 7 R CB 2.306 32.226 30.300 -0.633 0.000 1.218 7 R HN 0.864 nan 8.270 nan 0.000 0.473 8 G N 0.886 109.448 108.800 -0.396 0.000 2.331 8 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.479 8 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.479 8 G C -1.759 172.708 174.900 -0.722 0.000 1.262 8 G CA -0.533 44.311 45.100 -0.427 0.000 1.029 8 G HN 0.692 nan 8.290 nan 0.000 0.487 9 K N -2.313 117.548 120.400 -0.898 0.000 2.579 9 K HA 0.700 5.020 4.320 -0.000 0.000 0.284 9 K C 1.265 177.569 176.600 -0.493 0.000 0.990 9 K CA 0.067 55.942 56.287 -0.687 0.000 0.880 9 K CB 1.217 33.563 32.500 -0.256 0.000 1.488 9 K HN 1.327 nan 8.250 nan 0.000 0.425 10 S N 0.064 115.719 115.700 -0.075 0.000 2.387 10 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 10 S C 1.899 176.515 174.600 0.026 0.000 1.035 10 S CA 1.470 59.731 58.200 0.101 0.000 1.014 10 S CB -0.979 62.308 63.200 0.145 0.000 0.836 10 S HN 0.826 nan 8.310 nan 0.000 0.466 11 G N 0.509 109.305 108.800 -0.008 0.000 2.443 11 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.219 11 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.219 11 G C 1.404 176.309 174.900 0.008 0.000 1.131 11 G CA 0.558 45.659 45.100 0.003 0.000 0.775 11 G HN 0.658 nan 8.290 nan 0.000 0.547 12 Q N -0.880 118.918 119.800 -0.004 0.000 2.164 12 Q HA 0.381 4.721 4.340 -0.000 0.000 0.226 12 Q C 0.710 176.806 176.000 0.160 0.000 0.813 12 Q CA 0.152 56.006 55.803 0.086 0.000 0.978 12 Q CB 1.788 30.569 28.738 0.072 0.000 1.149 12 Q HN 0.445 nan 8.270 nan 0.000 0.489 13 G N 0.848 109.638 108.800 -0.017 0.000 2.690 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 13 G C -1.395 173.406 174.900 -0.165 0.000 1.277 13 G CA -0.955 44.099 45.100 -0.076 0.000 0.799 13 G HN 0.126 nan 8.290 nan 0.000 0.613 14 Y N 0.308 120.570 120.300 -0.063 0.000 2.341 14 Y HA 0.677 5.227 4.550 -0.000 0.000 0.337 14 Y C 0.680 176.542 175.900 -0.064 0.000 1.014 14 Y CA -0.259 57.797 58.100 -0.074 0.000 1.111 14 Y CB 1.805 40.207 38.460 -0.097 0.000 1.194 14 Y HN 0.803 nan 8.280 nan 0.000 0.462 15 Y N 0.448 120.768 120.300 0.033 0.000 2.570 15 Y HA 0.845 5.394 4.550 -0.000 0.000 0.345 15 Y C -1.672 174.247 175.900 0.031 0.000 1.014 15 Y CA -1.690 56.404 58.100 -0.011 0.000 1.063 15 Y CB 1.058 39.536 38.460 0.030 0.000 1.272 15 Y HN 0.411 nan 8.280 nan 0.000 0.477 16 V N 1.592 121.616 119.914 0.184 0.000 2.864 16 V HA 0.398 4.518 4.120 -0.000 0.000 0.314 16 V C -0.762 175.444 176.094 0.186 0.000 1.073 16 V CA -0.851 61.519 62.300 0.115 0.000 0.956 16 V CB 1.817 33.653 31.823 0.021 0.000 1.023 16 V HN 0.992 nan 8.190 nan 0.000 0.435 17 E N 4.886 125.197 120.200 0.186 0.000 2.313 17 E HA 0.503 4.853 4.350 -0.000 0.000 0.276 17 E C -0.900 175.749 176.600 0.083 0.000 1.031 17 E CA -0.246 56.257 56.400 0.170 0.000 0.857 17 E CB 0.946 30.769 29.700 0.205 0.000 1.040 17 E HN 0.679 nan 8.360 nan 0.000 0.408 18 M N 1.720 121.356 119.600 0.061 0.000 2.618 18 M HA 0.310 4.790 4.480 -0.000 0.000 0.281 18 M C -0.747 175.575 176.300 0.037 0.000 1.267 18 M CA -0.913 54.400 55.300 0.020 0.000 0.845 18 M CB 2.520 35.108 32.600 -0.020 0.000 1.732 18 M HN 0.550 nan 8.290 nan 0.000 0.461 19 T N -0.794 113.781 114.554 0.034 0.000 2.887 19 T HA 0.855 5.205 4.350 -0.000 0.000 0.288 19 T C -1.008 173.721 174.700 0.048 0.000 1.021 19 T CA -0.745 61.376 62.100 0.036 0.000 1.000 19 T CB 1.682 70.567 68.868 0.029 0.000 1.034 19 T HN 0.432 nan 8.240 nan 0.000 0.467 20 V N 1.669 121.596 119.914 0.021 0.000 2.789 20 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 20 V C 0.772 176.902 176.094 0.061 0.000 1.073 20 V CA 0.448 62.744 62.300 -0.006 0.000 0.921 20 V CB 1.151 32.823 31.823 -0.251 0.000 1.009 20 V HN 1.693 nan 8.190 nan 0.000 0.426 21 G N 3.886 112.758 108.800 0.120 0.000 2.757 21 G HA2 0.014 3.973 3.960 -0.000 0.000 0.638 21 G HA3 0.014 3.973 3.960 -0.000 0.000 0.638 21 G C -0.498 174.474 174.900 0.121 0.000 1.344 21 G CA -0.252 44.958 45.100 0.183 0.000 0.855 21 G HN 1.108 nan 8.290 nan 0.000 0.537 22 S N 2.175 117.944 115.700 0.114 0.000 2.733 22 S HA 0.705 5.174 4.470 -0.000 0.000 0.294 22 S C -2.278 172.361 174.600 0.064 0.000 1.149 22 S CA -0.539 57.708 58.200 0.077 0.000 1.034 22 S CB 2.853 66.096 63.200 0.072 0.000 1.015 22 S HN 0.820 nan 8.310 nan 0.000 0.486 23 P HA 0.290 nan 4.420 nan 0.000 0.272 23 P C -2.923 174.406 177.300 0.049 0.000 1.240 23 P CA -1.585 61.539 63.100 0.040 0.000 0.791 23 P CB -0.875 30.840 31.700 0.026 0.000 0.978 24 P HA 0.087 nan 4.420 nan 0.000 0.261 24 P C -0.497 176.827 177.300 0.039 0.000 1.183 24 P CA 0.704 63.830 63.100 0.043 0.000 0.761 24 P CB 0.097 31.815 31.700 0.030 0.000 0.785 25 Q N 1.604 121.434 119.800 0.049 0.000 2.348 25 Q HA 0.295 4.634 4.340 -0.000 0.000 0.265 25 Q C -0.339 175.679 176.000 0.029 0.000 0.998 25 Q CA -0.465 55.363 55.803 0.041 0.000 0.831 25 Q CB 1.143 29.929 28.738 0.081 0.000 1.251 25 Q HN 0.357 nan 8.270 nan 0.000 0.456 26 T N 3.914 118.481 114.554 0.022 0.000 2.794 26 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 26 T C -0.207 174.512 174.700 0.031 0.000 0.949 26 T CA -0.062 62.055 62.100 0.029 0.000 1.101 26 T CB 0.205 69.092 68.868 0.032 0.000 0.905 26 T HN 0.336 nan 8.240 nan 0.000 0.516 27 L N 3.418 124.668 121.223 0.045 0.000 2.434 27 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 27 L C -0.101 176.818 176.870 0.082 0.000 0.983 27 L CA -0.959 53.911 54.840 0.051 0.000 0.820 27 L CB 2.305 44.389 42.059 0.042 0.000 1.361 27 L HN 0.557 nan 8.230 nan 0.000 0.410 28 N N 2.012 120.755 118.700 0.071 0.000 2.419 28 N HA 0.563 5.302 4.740 -0.000 0.000 0.264 28 N C -1.261 174.329 175.510 0.134 0.000 1.031 28 N CA -0.507 52.599 53.050 0.093 0.000 0.951 28 N CB 1.307 39.696 38.487 -0.163 0.000 1.101 28 N HN 0.265 nan 8.380 nan 0.000 0.488 29 I N 2.695 123.371 120.570 0.176 0.000 2.418 29 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 29 I C -0.160 175.977 176.117 0.032 0.000 1.008 29 I CA -0.573 60.801 61.300 0.124 0.000 1.104 29 I CB 1.643 39.703 38.000 0.099 0.000 1.264 29 I HN 0.411 nan 8.210 nan 0.000 0.438 30 L N 6.944 128.049 121.223 -0.196 0.000 2.499 30 L HA 0.233 4.573 4.340 -0.000 0.000 0.273 30 L C -0.382 176.324 176.870 -0.273 0.000 1.195 30 L CA -0.001 54.563 54.840 -0.459 0.000 0.882 30 L CB 0.527 41.833 42.059 -1.255 0.000 1.133 30 L HN 0.362 nan 8.230 nan 0.000 0.483 31 V N 4.943 124.742 119.914 -0.191 0.000 2.389 31 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 31 V C -0.311 175.675 176.094 -0.179 0.000 1.049 31 V CA -0.113 62.075 62.300 -0.186 0.000 0.932 31 V CB 1.043 32.775 31.823 -0.152 0.000 1.011 31 V HN 0.701 nan 8.190 nan 0.000 0.475 32 D N 3.151 123.450 120.400 -0.168 0.000 2.438 32 D HA 0.230 4.870 4.640 -0.000 0.000 0.257 32 D C 1.226 177.500 176.300 -0.044 0.000 1.148 32 D CA -0.170 53.771 54.000 -0.098 0.000 0.902 32 D CB 1.447 42.206 40.800 -0.069 0.000 1.062 32 D HN 0.602 nan 8.370 nan 0.000 0.518 33 T N -0.497 114.034 114.554 -0.038 0.000 3.113 33 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 33 T C 1.630 176.475 174.700 0.242 0.000 1.143 33 T CA 0.352 62.496 62.100 0.073 0.000 1.090 33 T CB 0.159 68.981 68.868 -0.076 0.000 0.922 33 T HN 0.283 nan 8.240 nan 0.000 0.521 34 G N 0.893 109.802 108.800 0.182 0.000 3.141 34 G HA2 0.417 4.377 3.960 -0.000 0.000 0.218 34 G HA3 0.417 4.377 3.960 -0.000 0.000 0.218 34 G C 0.331 175.372 174.900 0.235 0.000 1.170 34 G CA 0.120 45.371 45.100 0.252 0.000 0.769 34 G HN 0.796 nan 8.290 nan 0.000 0.546 35 S N -2.027 113.765 115.700 0.154 0.000 2.705 35 S HA 0.633 5.102 4.470 -0.000 0.000 0.280 35 S C -0.069 174.571 174.600 0.067 0.000 1.174 35 S CA -0.207 58.066 58.200 0.122 0.000 0.823 35 S CB 1.743 65.135 63.200 0.321 0.000 1.162 35 S HN -0.030 nan 8.310 nan 0.000 0.487 36 S N 0.218 115.954 115.700 0.061 0.000 2.937 36 S HA 0.388 4.858 4.470 -0.000 0.000 0.252 36 S C -0.597 174.089 174.600 0.143 0.000 1.022 36 S CA -0.486 57.755 58.200 0.068 0.000 1.079 36 S CB -0.417 62.793 63.200 0.017 0.000 1.035 36 S HN 0.674 nan 8.310 nan 0.000 0.594 37 N N 1.372 120.196 118.700 0.208 0.000 2.399 37 N HA 0.479 5.219 4.740 -0.000 0.000 0.295 37 N C -1.352 174.378 175.510 0.366 0.000 1.048 37 N CA -0.459 52.764 53.050 0.290 0.000 0.886 37 N CB 1.133 39.834 38.487 0.356 0.000 1.185 37 N HN 0.317 nan 8.380 nan 0.000 0.487 38 F N 2.054 122.095 119.950 0.152 0.000 2.385 38 F HA 0.699 5.226 4.527 -0.000 0.000 0.360 38 F C -0.525 175.299 175.800 0.041 0.000 1.122 38 F CA -0.659 57.385 58.000 0.073 0.000 1.090 38 F CB 0.376 39.421 39.000 0.075 0.000 1.150 38 F HN 0.467 nan 8.300 nan 0.000 0.472 39 A N 5.685 128.449 122.820 -0.093 0.000 2.515 39 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 39 A C -1.504 175.864 177.584 -0.361 0.000 1.059 39 A CA -0.556 51.236 52.037 -0.409 0.000 0.698 39 A CB 1.811 20.373 19.000 -0.730 0.000 1.289 39 A HN 0.966 nan 8.150 nan 0.000 0.404 40 V N -0.702 118.995 119.914 -0.361 0.000 2.841 40 V HA 0.910 5.030 4.120 -0.000 0.000 0.310 40 V C 0.387 176.485 176.094 0.008 0.000 1.090 40 V CA -0.253 61.973 62.300 -0.124 0.000 0.930 40 V CB 1.226 32.922 31.823 -0.212 0.000 1.014 40 V HN 1.779 nan 8.190 nan 0.000 0.425 41 G N 1.762 110.667 108.800 0.175 0.000 2.305 41 G HA2 0.501 4.461 3.960 -0.000 0.000 0.243 41 G HA3 0.501 4.461 3.960 -0.000 0.000 0.243 41 G C 0.543 175.508 174.900 0.108 0.000 1.288 41 G CA 0.169 45.342 45.100 0.122 0.000 0.901 41 G HN 1.956 nan 8.290 nan 0.000 0.516 42 A N 1.364 124.205 122.820 0.035 0.000 2.606 42 A HA 0.790 5.110 4.320 -0.000 0.000 0.290 42 A C 0.688 178.175 177.584 -0.162 0.000 1.174 42 A CA 0.719 52.795 52.037 0.066 0.000 0.958 42 A CB 0.049 19.067 19.000 0.031 0.000 1.194 42 A HN 1.960 nan 8.150 nan 0.000 0.526 43 A N 0.218 122.702 122.820 -0.561 0.000 2.608 43 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 43 A C -3.300 173.579 177.584 -1.176 0.000 1.066 43 A CA -1.287 50.174 52.037 -0.959 0.000 0.676 43 A CB 0.701 19.470 19.000 -0.384 0.000 1.277 43 A HN 0.017 nan 8.150 nan 0.000 0.413 44 P HA 0.190 nan 4.420 nan 0.000 0.266 44 P C -0.922 176.247 177.300 -0.218 0.000 1.195 44 P CA 0.694 63.519 63.100 -0.458 0.000 0.768 44 P CB 0.315 31.909 31.700 -0.177 0.000 0.838 45 H N 2.635 121.548 119.070 -0.261 0.000 3.046 45 H HA 0.220 4.776 4.556 -0.000 0.000 0.363 45 H C -2.132 173.056 175.328 -0.233 0.000 1.203 45 H CA -1.692 54.196 56.048 -0.266 0.000 1.169 45 H CB 2.109 31.660 29.762 -0.353 0.000 1.851 45 H HN 0.048 nan 8.280 nan 0.000 0.546 46 P HA -0.100 nan 4.420 nan 0.000 0.217 46 P C 0.893 178.213 177.300 0.033 0.000 1.151 46 P CA 1.523 64.433 63.100 -0.316 0.000 0.849 46 P CB -0.020 31.310 31.700 -0.617 0.000 0.787 47 F N -2.234 117.803 119.950 0.144 0.000 2.765 47 F HA 0.169 4.696 4.527 -0.000 0.000 0.302 47 F C 0.877 176.490 175.800 -0.312 0.000 1.111 47 F CA -0.616 57.347 58.000 -0.061 0.000 1.359 47 F CB 0.137 39.124 39.000 -0.021 0.000 1.097 47 F HN -0.209 nan 8.300 nan 0.000 0.577 48 L N 0.745 121.908 121.223 -0.100 0.000 2.282 48 L HA 0.271 4.611 4.340 -0.000 0.000 0.288 48 L C 0.963 177.777 176.870 -0.093 0.000 1.033 48 L CA -0.636 54.052 54.840 -0.253 0.000 0.807 48 L CB 1.003 42.876 42.059 -0.309 0.000 1.209 48 L HN 0.082 nan 8.230 nan 0.000 0.423 49 H N 3.190 122.231 119.070 -0.048 0.000 2.512 49 H HA 0.122 4.677 4.556 -0.000 0.000 0.279 49 H C 0.273 175.588 175.328 -0.021 0.000 0.999 49 H CA 0.423 56.455 56.048 -0.025 0.000 1.283 49 H CB 0.318 30.054 29.762 -0.044 0.000 1.421 49 H HN 0.549 nan 8.280 nan 0.000 0.554 50 R N -0.864 119.687 120.500 0.084 0.000 2.716 50 R HA 0.414 4.753 4.340 -0.000 0.000 0.271 50 R C -1.755 174.573 176.300 0.047 0.000 1.028 50 R CA -0.972 55.121 56.100 -0.011 0.000 0.883 50 R CB 1.789 32.063 30.300 -0.044 0.000 1.250 50 R HN 0.024 nan 8.270 nan 0.000 0.465 51 Y N -2.132 118.152 120.300 -0.027 0.000 2.689 51 Y HA 0.471 5.021 4.550 -0.000 0.000 0.333 51 Y C -1.613 174.323 175.900 0.060 0.000 1.208 51 Y CA -1.694 56.396 58.100 -0.017 0.000 1.055 51 Y CB 0.570 38.993 38.460 -0.061 0.000 1.304 51 Y HN 0.589 nan 8.280 nan 0.000 0.455 52 Y N 2.736 123.098 120.300 0.102 0.000 2.465 52 Y HA 0.309 4.859 4.550 -0.000 0.000 0.331 52 Y C -0.484 175.447 175.900 0.053 0.000 1.102 52 Y CA -0.508 57.600 58.100 0.014 0.000 1.358 52 Y CB 0.780 39.227 38.460 -0.021 0.000 1.213 52 Y HN 0.690 nan 8.280 nan 0.000 0.525 53 Q N 7.258 126.984 119.800 -0.124 0.000 2.506 53 Q HA 0.277 4.617 4.340 -0.000 0.000 0.242 53 Q C 0.924 176.618 176.000 -0.510 0.000 1.060 53 Q CA -0.452 55.196 55.803 -0.258 0.000 0.826 53 Q CB 1.027 29.669 28.738 -0.159 0.000 1.169 53 Q HN 0.813 nan 8.270 nan 0.000 0.521 54 R N 0.809 120.789 120.500 -0.867 0.000 2.105 54 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 54 R C 1.563 177.529 176.300 -0.556 0.000 1.135 54 R CA 1.514 56.989 56.100 -1.040 0.000 0.967 54 R CB 0.136 29.563 30.300 -1.455 0.000 0.861 54 R HN 0.592 nan 8.270 nan 0.000 0.442 55 Q N 0.266 119.848 119.800 -0.362 0.000 2.291 55 Q HA -0.105 4.235 4.340 -0.000 0.000 0.206 55 Q C 1.625 177.563 176.000 -0.102 0.000 0.976 55 Q CA 0.878 56.577 55.803 -0.174 0.000 0.875 55 Q CB 0.078 28.745 28.738 -0.118 0.000 0.927 55 Q HN 0.431 nan 8.270 nan 0.000 0.450 56 L N -0.312 120.842 121.223 -0.115 0.000 2.592 56 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 56 L C 0.805 177.672 176.870 -0.006 0.000 1.127 56 L CA -0.184 54.625 54.840 -0.051 0.000 0.884 56 L CB 0.461 42.487 42.059 -0.054 0.000 1.065 56 L HN -0.105 nan 8.230 nan 0.000 0.457 57 S N -0.440 115.262 115.700 0.004 0.000 2.438 57 S HA 0.185 4.655 4.470 -0.000 0.000 0.316 57 S C 1.206 175.880 174.600 0.122 0.000 1.084 57 S CA -0.439 57.815 58.200 0.091 0.000 1.107 57 S CB 1.328 64.634 63.200 0.177 0.000 0.981 57 S HN 0.305 nan 8.310 nan 0.000 0.466 58 S N 3.077 118.836 115.700 0.099 0.000 2.453 58 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 58 S C 1.433 176.096 174.600 0.105 0.000 1.005 58 S CA 1.158 59.412 58.200 0.090 0.000 0.949 58 S CB -0.770 62.466 63.200 0.061 0.000 0.774 58 S HN 0.853 nan 8.310 nan 0.000 0.510 59 T N -2.104 112.527 114.554 0.129 0.000 3.086 59 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 59 T C 0.242 175.032 174.700 0.149 0.000 1.074 59 T CA -0.580 61.589 62.100 0.116 0.000 0.988 59 T CB -0.738 68.192 68.868 0.103 0.000 0.988 59 T HN 0.444 nan 8.240 nan 0.000 0.530 60 Y N 3.209 123.556 120.300 0.079 0.000 2.526 60 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 60 Y C 0.112 176.049 175.900 0.062 0.000 1.156 60 Y CA -1.099 57.056 58.100 0.091 0.000 1.419 60 Y CB 0.357 38.854 38.460 0.062 0.000 1.250 60 Y HN 0.037 nan 8.280 nan 0.000 0.540 61 R N 4.828 124.903 120.500 -0.709 0.000 2.480 61 R HA 0.185 4.525 4.340 -0.000 0.000 0.306 61 R C -1.448 174.302 176.300 -0.916 0.000 0.958 61 R CA -1.016 54.696 56.100 -0.648 0.000 0.861 61 R CB 1.171 31.323 30.300 -0.247 0.000 1.171 61 R HN 0.646 nan 8.270 nan 0.000 0.445 62 D N 3.628 123.592 120.400 -0.728 0.000 2.313 62 D HA 0.090 4.730 4.640 -0.000 0.000 0.239 62 D C 0.637 176.867 176.300 -0.117 0.000 1.142 62 D CA -0.215 53.590 54.000 -0.326 0.000 0.847 62 D CB 1.249 42.013 40.800 -0.060 0.000 1.082 62 D HN 0.473 nan 8.370 nan 0.000 0.480 63 L N 3.450 124.654 121.223 -0.033 0.000 2.554 63 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 63 L C 1.059 177.943 176.870 0.024 0.000 1.137 63 L CA -0.023 54.817 54.840 0.000 0.000 0.863 63 L CB -0.167 41.909 42.059 0.029 0.000 0.985 63 L HN 0.472 nan 8.230 nan 0.000 0.451 64 R N 0.627 121.152 120.500 0.041 0.000 3.333 64 R HA -0.205 4.135 4.340 -0.000 0.000 0.256 64 R C -0.070 176.258 176.300 0.048 0.000 1.010 64 R CA 0.651 56.778 56.100 0.046 0.000 0.680 64 R CB -1.559 28.758 30.300 0.029 0.000 1.102 64 R HN 0.248 nan 8.270 nan 0.000 0.440 65 K N -0.165 120.272 120.400 0.062 0.000 2.535 65 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 65 K C 0.011 176.661 176.600 0.082 0.000 0.942 65 K CA -0.144 56.180 56.287 0.062 0.000 0.798 65 K CB 1.728 34.262 32.500 0.057 0.000 1.267 65 K HN 0.158 nan 8.250 nan 0.000 0.434 66 G N 1.400 110.246 108.800 0.077 0.000 2.572 66 G HA2 0.500 4.460 3.960 -0.000 0.000 0.261 66 G HA3 0.500 4.460 3.960 -0.000 0.000 0.261 66 G C -1.160 173.807 174.900 0.112 0.000 1.197 66 G CA -0.448 44.711 45.100 0.097 0.000 0.870 66 G HN 0.457 nan 8.290 nan 0.000 0.548 67 V N 0.733 120.739 119.914 0.155 0.000 2.969 67 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 67 V C -2.120 174.050 176.094 0.128 0.000 1.192 67 V CA -1.013 61.372 62.300 0.142 0.000 0.962 67 V CB 1.911 33.849 31.823 0.192 0.000 1.045 67 V HN 0.891 nan 8.190 nan 0.000 0.428 68 Y N 5.351 125.545 120.300 -0.178 0.000 2.373 68 Y HA 0.807 5.357 4.550 -0.000 0.000 0.336 68 Y C -1.371 174.169 175.900 -0.600 0.000 0.979 68 Y CA -0.778 57.113 58.100 -0.347 0.000 1.080 68 Y CB 2.183 40.520 38.460 -0.206 0.000 1.190 68 Y HN 0.521 nan 8.280 nan 0.000 0.446 69 V N 9.004 127.904 119.914 -1.690 0.000 2.482 69 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 69 V C -2.591 172.479 176.094 -1.706 0.000 1.026 69 V CA -1.531 59.759 62.300 -1.684 0.000 0.856 69 V CB 1.792 32.555 31.823 -1.767 0.000 1.001 69 V HN 0.683 nan 8.190 nan 0.000 0.424 70 P HA 0.584 nan 4.420 nan 0.000 0.299 70 P C -1.728 175.180 177.300 -0.654 0.000 1.323 70 P CA -0.584 62.035 63.100 -0.802 0.000 0.896 70 P CB 1.809 33.219 31.700 -0.482 0.000 1.081 71 Y N -0.566 119.631 120.300 -0.172 0.000 2.654 71 Y HA 0.298 4.848 4.550 -0.000 0.000 0.327 71 Y C 2.361 178.251 175.900 -0.017 0.000 1.122 71 Y CA -0.334 57.734 58.100 -0.054 0.000 1.227 71 Y CB 0.232 38.712 38.460 0.033 0.000 1.370 71 Y HN 0.199 nan 8.280 nan 0.000 0.528 72 T N -0.182 114.484 114.554 0.187 0.000 2.699 72 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 72 T C 0.312 175.071 174.700 0.099 0.000 1.036 72 T CA 1.709 63.865 62.100 0.093 0.000 1.147 72 T CB -0.215 68.688 68.868 0.058 0.000 0.862 72 T HN 0.366 nan 8.240 nan 0.000 0.446 73 Q N -0.324 119.560 119.800 0.139 0.000 2.274 73 Q HA 0.515 4.855 4.340 -0.000 0.000 0.268 73 Q C -0.476 175.641 176.000 0.194 0.000 1.015 73 Q CA 0.295 56.175 55.803 0.129 0.000 0.775 73 Q CB 1.456 30.247 28.738 0.088 0.000 1.256 73 Q HN 0.462 nan 8.270 nan 0.000 0.442 74 G N 2.740 111.665 108.800 0.207 0.000 2.629 74 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 74 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 74 G C -1.517 173.568 174.900 0.307 0.000 1.232 74 G CA -0.306 44.967 45.100 0.288 0.000 0.803 74 G HN 0.875 nan 8.290 nan 0.000 0.638 75 K N -0.566 119.972 120.400 0.230 0.000 2.607 75 K HA 0.789 5.109 4.320 -0.000 0.000 0.287 75 K C -0.724 175.842 176.600 -0.056 0.000 0.996 75 K CA -1.014 55.247 56.287 -0.043 0.000 0.876 75 K CB 1.762 34.202 32.500 -0.100 0.000 1.496 75 K HN 1.713 nan 8.250 nan 0.000 0.415 76 W N 0.089 121.232 121.300 -0.261 0.000 3.074 76 W HA 0.625 5.285 4.660 -0.000 0.000 0.332 76 W C -1.721 174.747 176.519 -0.083 0.000 1.253 76 W CA -0.599 56.618 57.345 -0.214 0.000 1.180 76 W CB 1.264 30.434 29.460 -0.484 0.000 1.445 76 W HN 0.783 nan 8.180 nan 0.000 0.573 77 E N 0.307 120.795 120.200 0.480 0.000 2.288 77 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 77 E C -0.346 176.538 176.600 0.473 0.000 0.885 77 E CA -0.513 56.139 56.400 0.419 0.000 0.767 77 E CB 2.705 32.565 29.700 0.266 0.000 1.220 77 E HN 0.782 nan 8.360 nan 0.000 0.427 78 G N 1.791 110.846 108.800 0.425 0.000 2.619 78 G HA2 0.353 4.313 3.960 -0.000 0.000 0.305 78 G HA3 0.353 4.313 3.960 -0.000 0.000 0.305 78 G C -1.434 173.591 174.900 0.208 0.000 1.330 78 G CA -0.694 44.570 45.100 0.272 0.000 0.789 78 G HN 0.450 nan 8.290 nan 0.000 0.487 79 E N 0.032 120.321 120.200 0.148 0.000 2.176 79 E HA 0.462 4.812 4.350 -0.000 0.000 0.267 79 E C -0.503 176.188 176.600 0.152 0.000 0.893 79 E CA -0.547 55.935 56.400 0.136 0.000 0.761 79 E CB 2.593 32.358 29.700 0.109 0.000 1.133 79 E HN 0.274 nan 8.360 nan 0.000 0.409 80 L N 2.151 123.463 121.223 0.148 0.000 2.417 80 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 80 L C 0.720 177.682 176.870 0.153 0.000 1.158 80 L CA 0.053 54.979 54.840 0.145 0.000 0.819 80 L CB 0.797 42.928 42.059 0.120 0.000 1.112 80 L HN 0.724 nan 8.230 nan 0.000 0.458 81 G N 0.424 109.318 108.800 0.157 0.000 2.488 81 G HA2 0.549 4.509 3.960 -0.000 0.000 0.301 81 G HA3 0.549 4.509 3.960 -0.000 0.000 0.301 81 G C -1.249 173.721 174.900 0.117 0.000 1.339 81 G CA -0.047 45.125 45.100 0.120 0.000 0.803 81 G HN 0.603 nan 8.290 nan 0.000 0.482 82 T N -2.081 112.509 114.554 0.060 0.000 2.901 82 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 82 T C -1.468 173.319 174.700 0.145 0.000 1.084 82 T CA -0.586 61.573 62.100 0.099 0.000 1.008 82 T CB 2.942 71.839 68.868 0.049 0.000 1.170 82 T HN 0.707 nan 8.240 nan 0.000 0.509 83 D N -0.348 120.151 120.400 0.165 0.000 2.710 83 D HA 0.305 4.945 4.640 -0.000 0.000 0.276 83 D C -1.054 175.338 176.300 0.153 0.000 1.267 83 D CA -0.613 53.499 54.000 0.186 0.000 0.772 83 D CB 1.724 42.691 40.800 0.278 0.000 1.299 83 D HN 0.687 nan 8.370 nan 0.000 0.421 84 L N 0.988 122.292 121.223 0.135 0.000 2.349 84 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 84 L C -0.145 176.806 176.870 0.135 0.000 1.115 84 L CA -0.560 54.348 54.840 0.113 0.000 0.820 84 L CB 1.160 43.270 42.059 0.085 0.000 1.135 84 L HN 0.101 nan 8.230 nan 0.000 0.445 85 V N 1.816 121.823 119.914 0.155 0.000 2.789 85 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 85 V C -0.363 175.818 176.094 0.145 0.000 1.073 85 V CA -0.477 61.936 62.300 0.188 0.000 0.921 85 V CB 2.163 34.195 31.823 0.349 0.000 1.009 85 V HN 0.860 nan 8.190 nan 0.000 0.426 86 S N 3.246 119.006 115.700 0.099 0.000 2.627 86 S HA 0.759 5.229 4.470 -0.000 0.000 0.283 86 S C -0.907 173.715 174.600 0.036 0.000 1.127 86 S CA -0.614 57.626 58.200 0.067 0.000 0.863 86 S CB 2.078 65.299 63.200 0.035 0.000 1.121 86 S HN 0.564 nan 8.310 nan 0.000 0.479 87 I N 2.324 122.908 120.570 0.023 0.000 2.466 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 87 I C -2.119 173.976 176.117 -0.037 0.000 1.033 87 I CA -2.185 59.114 61.300 -0.002 0.000 1.123 87 I CB 1.894 39.905 38.000 0.019 0.000 1.237 87 I HN 0.380 nan 8.210 nan 0.000 0.460 88 P HA -0.197 nan 4.420 nan 0.000 0.216 88 P C 0.526 177.589 177.300 -0.395 0.000 1.154 88 P CA 1.593 64.532 63.100 -0.268 0.000 0.865 88 P CB 0.040 31.526 31.700 -0.355 0.000 0.789 89 H N -1.187 117.904 119.070 0.034 0.000 2.499 89 H HA 0.531 5.087 4.556 -0.000 0.000 0.262 89 H C 0.968 176.320 175.328 0.039 0.000 1.363 89 H CA 0.037 56.106 56.048 0.034 0.000 1.072 89 H CB -0.155 29.626 29.762 0.031 0.000 1.602 89 H HN 0.117 nan 8.280 nan 0.000 0.526 90 G N 0.850 109.696 108.800 0.077 0.000 3.021 90 G HA2 0.331 4.291 3.960 -0.000 0.000 0.290 90 G HA3 0.331 4.291 3.960 -0.000 0.000 0.290 90 G C -2.667 172.273 174.900 0.067 0.000 1.291 90 G CA -1.304 43.846 45.100 0.083 0.000 0.834 90 G HN -0.058 nan 8.290 nan 0.000 0.564 91 P HA 0.094 nan 4.420 nan 0.000 0.270 91 P C -0.643 176.678 177.300 0.035 0.000 1.223 91 P CA -0.210 62.922 63.100 0.054 0.000 0.785 91 P CB 0.800 32.529 31.700 0.049 0.000 0.923 92 N N 1.348 120.066 118.700 0.031 0.000 3.254 92 N HA 0.199 4.939 4.740 -0.000 0.000 0.308 92 N C -0.491 175.030 175.510 0.018 0.000 1.281 92 N CA -0.252 52.810 53.050 0.021 0.000 1.212 92 N CB -1.000 37.501 38.487 0.022 0.000 1.478 92 N HN 0.208 nan 8.380 nan 0.000 0.548 93 V N -2.064 117.857 119.914 0.013 0.000 3.160 93 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 93 V C -0.142 175.955 176.094 0.005 0.000 1.181 93 V CA -0.799 61.502 62.300 0.002 0.000 1.047 93 V CB 1.828 33.639 31.823 -0.019 0.000 1.068 93 V HN 0.081 nan 8.190 nan 0.000 0.441 94 T N 1.755 116.307 114.554 -0.003 0.000 2.881 94 T HA 0.754 5.104 4.350 -0.000 0.000 0.290 94 T C -0.597 174.096 174.700 -0.013 0.000 1.000 94 T CA -0.264 61.843 62.100 0.011 0.000 0.978 94 T CB 1.430 70.310 68.868 0.019 0.000 0.997 94 T HN 1.593 nan 8.240 nan 0.000 0.443 95 V N 1.365 121.275 119.914 -0.006 0.000 3.040 95 V HA 0.762 4.881 4.120 -0.000 0.000 0.312 95 V C -0.516 175.581 176.094 0.004 0.000 1.115 95 V CA -1.524 60.744 62.300 -0.053 0.000 0.998 95 V CB 2.035 33.747 31.823 -0.185 0.000 1.042 95 V HN 0.836 nan 8.190 nan 0.000 0.433 96 R N 2.132 122.625 120.500 -0.011 0.000 2.207 96 R HA 0.800 5.140 4.340 -0.000 0.000 0.334 96 R C -0.315 176.008 176.300 0.039 0.000 1.013 96 R CA 0.299 56.419 56.100 0.034 0.000 0.858 96 R CB 0.865 31.177 30.300 0.019 0.000 1.094 96 R HN 1.265 nan 8.270 nan 0.000 0.457 97 A N 4.086 126.982 122.820 0.125 0.000 2.423 97 A HA 0.449 4.769 4.320 -0.000 0.000 0.304 97 A C -0.983 176.736 177.584 0.225 0.000 1.104 97 A CA -1.073 51.073 52.037 0.181 0.000 0.757 97 A CB 1.266 20.479 19.000 0.354 0.000 1.313 97 A HN 0.773 nan 8.150 nan 0.000 0.423 98 N N 0.320 119.152 118.700 0.220 0.000 2.492 98 N HA 0.409 5.149 4.740 -0.000 0.000 0.260 98 N C -0.868 174.790 175.510 0.246 0.000 1.215 98 N CA 0.641 53.809 53.050 0.198 0.000 0.923 98 N CB 0.618 39.209 38.487 0.173 0.000 1.092 98 N HN 0.521 nan 8.380 nan 0.000 0.448 99 I N 0.673 121.320 120.570 0.127 0.000 2.571 99 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 99 I C -0.504 175.610 176.117 -0.005 0.000 1.115 99 I CA -0.990 60.269 61.300 -0.069 0.000 1.045 99 I CB 1.998 39.883 38.000 -0.191 0.000 1.238 99 I HN 0.364 nan 8.210 nan 0.000 0.424 100 A N 4.787 127.558 122.820 -0.083 0.000 2.260 100 A HA 0.792 5.112 4.320 -0.000 0.000 0.308 100 A C 0.156 177.661 177.584 -0.133 0.000 1.254 100 A CA -0.434 51.587 52.037 -0.028 0.000 0.874 100 A CB 0.692 19.710 19.000 0.029 0.000 1.153 100 A HN 0.805 nan 8.150 nan 0.000 0.527 101 A N 3.937 126.764 122.820 0.013 0.000 2.310 101 A HA 0.544 4.864 4.320 -0.000 0.000 0.300 101 A C 0.068 177.628 177.584 -0.040 0.000 1.269 101 A CA -0.319 51.739 52.037 0.035 0.000 0.909 101 A CB -0.415 18.633 19.000 0.081 0.000 1.144 101 A HN 0.768 nan 8.150 nan 0.000 0.540 102 I N 3.398 123.890 120.570 -0.130 0.000 2.517 102 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 102 I C 1.517 177.647 176.117 0.023 0.000 1.106 102 I CA 0.363 61.597 61.300 -0.110 0.000 1.402 102 I CB 1.100 38.965 38.000 -0.225 0.000 1.399 102 I HN 0.847 nan 8.210 nan 0.000 0.535 103 T N 1.004 115.604 114.554 0.077 0.000 2.971 103 T HA 0.302 4.652 4.350 -0.000 0.000 0.252 103 T C 0.437 175.194 174.700 0.095 0.000 1.022 103 T CA -0.147 61.987 62.100 0.057 0.000 0.980 103 T CB 0.287 69.182 68.868 0.045 0.000 1.044 103 T HN 0.560 nan 8.240 nan 0.000 0.501 104 E N 1.042 121.339 120.200 0.162 0.000 2.321 104 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 104 E C -1.377 175.371 176.600 0.247 0.000 0.902 104 E CA -0.788 55.719 56.400 0.179 0.000 0.758 104 E CB 2.436 32.222 29.700 0.143 0.000 1.213 104 E HN 0.391 nan 8.360 nan 0.000 0.426 105 S N 1.294 117.151 115.700 0.261 0.000 2.596 105 S HA 0.670 5.140 4.470 -0.000 0.000 0.270 105 S C -1.621 173.132 174.600 0.255 0.000 1.155 105 S CA -0.990 57.372 58.200 0.270 0.000 0.827 105 S CB 2.238 65.608 63.200 0.282 0.000 1.130 105 S HN 0.461 nan 8.310 nan 0.000 0.467 106 D N 0.116 120.659 120.400 0.238 0.000 2.736 106 D HA 0.407 5.047 4.640 -0.000 0.000 0.243 106 D C -0.898 175.545 176.300 0.238 0.000 1.304 106 D CA -0.407 53.722 54.000 0.215 0.000 0.934 106 D CB 0.840 41.738 40.800 0.164 0.000 1.382 106 D HN 0.740 nan 8.370 nan 0.000 0.571 107 K N 2.049 122.599 120.400 0.249 0.000 3.069 107 K HA -0.255 4.065 4.320 -0.000 0.000 0.267 107 K C 0.098 176.858 176.600 0.266 0.000 1.082 107 K CA 0.755 57.185 56.287 0.238 0.000 0.782 107 K CB -1.394 31.216 32.500 0.184 0.000 1.230 107 K HN 0.442 nan 8.250 nan 0.000 0.488 108 F N 0.158 120.148 119.950 0.067 0.000 2.387 108 F HA 0.284 4.811 4.527 -0.000 0.000 0.278 108 F C 0.626 176.367 175.800 -0.098 0.000 1.010 108 F CA 0.006 57.980 58.000 -0.044 0.000 1.236 108 F CB 0.344 39.238 39.000 -0.176 0.000 1.137 108 F HN -0.067 nan 8.300 nan 0.000 0.604 109 F N 2.126 122.068 119.950 -0.014 0.000 2.459 109 F HA 0.258 4.784 4.527 -0.000 0.000 0.346 109 F C 0.347 176.044 175.800 -0.171 0.000 1.128 109 F CA -0.418 57.339 58.000 -0.405 0.000 1.268 109 F CB 0.632 39.386 39.000 -0.409 0.000 1.161 109 F HN -0.100 nan 8.300 nan 0.000 0.583 110 I N 2.591 122.977 120.570 -0.307 0.000 2.465 110 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 110 I C -0.563 175.180 176.117 -0.624 0.000 1.014 110 I CA -0.937 60.167 61.300 -0.327 0.000 1.093 110 I CB 1.244 39.103 38.000 -0.234 0.000 1.267 110 I HN 0.511 nan 8.210 nan 0.000 0.431 111 N N 5.098 123.096 118.700 -1.171 0.000 2.412 111 N HA 0.193 4.933 4.740 -0.000 0.000 0.258 111 N C 0.992 176.169 175.510 -0.556 0.000 1.236 111 N CA 1.688 54.023 53.050 -1.192 0.000 0.882 111 N CB 0.740 38.325 38.487 -1.502 0.000 1.066 111 N HN 1.021 nan 8.380 nan 0.000 0.465 112 G N 1.674 110.233 108.800 -0.401 0.000 2.168 112 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 112 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 112 G C 0.997 175.772 174.900 -0.209 0.000 0.977 112 G CA 1.080 46.039 45.100 -0.235 0.000 0.659 112 G HN 0.907 nan 8.290 nan 0.000 0.533 113 S N -0.097 115.407 115.700 -0.326 0.000 2.436 113 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 113 S C 1.560 176.022 174.600 -0.229 0.000 1.014 113 S CA 1.244 59.290 58.200 -0.258 0.000 0.950 113 S CB -0.157 62.739 63.200 -0.506 0.000 0.784 113 S HN 1.112 nan 8.310 nan 0.000 0.504 114 N N 0.373 118.847 118.700 -0.377 0.000 2.984 114 N HA -0.100 4.640 4.740 -0.000 0.000 0.227 114 N C -0.356 174.823 175.510 -0.551 0.000 0.903 114 N CA 1.531 54.367 53.050 -0.357 0.000 0.995 114 N CB -2.016 36.364 38.487 -0.178 0.000 1.065 114 N HN 0.875 nan 8.380 nan 0.000 0.585 115 W N 0.717 121.705 121.300 -0.520 0.000 2.578 115 W HA 0.665 5.325 4.660 -0.000 0.000 0.346 115 W C 0.256 176.665 176.519 -0.182 0.000 1.075 115 W CA -0.521 56.553 57.345 -0.452 0.000 1.233 115 W CB 0.419 29.655 29.460 -0.374 0.000 1.358 115 W HN -0.138 nan 8.180 nan 0.000 0.574 116 E N 1.224 121.546 120.200 0.203 0.000 2.601 116 E HA 0.346 4.696 4.350 -0.000 0.000 0.219 116 E C 0.581 177.428 176.600 0.412 0.000 0.964 116 E CA -0.021 56.468 56.400 0.147 0.000 1.050 116 E CB 1.439 31.144 29.700 0.009 0.000 1.068 116 E HN 0.634 nan 8.360 nan 0.000 0.496 117 G N 0.272 109.394 108.800 0.537 0.000 2.606 117 G HA2 0.634 4.593 3.960 -0.000 0.000 0.300 117 G HA3 0.634 4.593 3.960 -0.000 0.000 0.300 117 G C -1.834 173.238 174.900 0.287 0.000 1.360 117 G CA -0.680 44.659 45.100 0.398 0.000 0.783 117 G HN 0.061 nan 8.290 nan 0.000 0.484 118 I N -0.687 120.013 120.570 0.216 0.000 2.686 118 I HA 0.696 4.866 4.170 -0.000 0.000 0.295 118 I C -1.755 174.489 176.117 0.211 0.000 1.114 118 I CA -1.231 60.132 61.300 0.104 0.000 1.038 118 I CB 2.277 40.399 38.000 0.203 0.000 1.238 118 I HN 0.479 nan 8.210 nan 0.000 0.420 119 L N 7.348 128.599 121.223 0.047 0.000 2.337 119 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 119 L C -0.107 176.741 176.870 -0.037 0.000 1.018 119 L CA -0.057 54.761 54.840 -0.037 0.000 0.876 119 L CB 1.017 42.888 42.059 -0.314 0.000 1.236 119 L HN 0.636 nan 8.230 nan 0.000 0.436 120 G N 4.979 113.831 108.800 0.088 0.000 2.372 120 G HA2 0.368 4.327 3.960 -0.000 0.000 0.286 120 G HA3 0.368 4.327 3.960 -0.000 0.000 0.286 120 G C 0.429 175.347 174.900 0.029 0.000 1.153 120 G CA -0.365 44.786 45.100 0.085 0.000 0.985 120 G HN 0.721 nan 8.290 nan 0.000 0.429 121 L N 2.008 123.208 121.223 -0.038 0.000 2.607 121 L HA 0.262 4.602 4.340 -0.000 0.000 0.228 121 L C 1.824 178.708 176.870 0.024 0.000 1.123 121 L CA -0.162 54.629 54.840 -0.083 0.000 0.890 121 L CB -0.064 41.747 42.059 -0.413 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -0.978 121.817 122.820 -0.043 0.000 2.250 122 A HA 0.446 4.766 4.320 -0.000 0.000 0.283 122 A C -0.634 176.734 177.584 -0.360 0.000 1.206 122 A CA -0.250 51.565 52.037 -0.371 0.000 0.840 122 A CB 0.087 18.936 19.000 -0.251 0.000 1.220 122 A HN 0.096 nan 8.150 nan 0.000 0.505 123 Y N -1.406 118.795 120.300 -0.165 0.000 2.298 123 Y HA 0.391 4.941 4.550 -0.000 0.000 0.329 123 Y C 1.727 177.619 175.900 -0.013 0.000 1.293 123 Y CA 0.269 58.342 58.100 -0.045 0.000 1.388 123 Y CB 0.621 39.061 38.460 -0.034 0.000 1.309 123 Y HN 0.676 nan 8.280 nan 0.000 0.544 124 A N 0.455 123.397 122.820 0.204 0.000 1.986 124 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 124 A C 2.008 179.645 177.584 0.089 0.000 1.171 124 A CA 1.981 54.090 52.037 0.120 0.000 0.640 124 A CB -0.809 18.257 19.000 0.110 0.000 0.811 124 A HN 0.959 nan 8.150 nan 0.000 0.451 125 E N -0.022 120.244 120.200 0.110 0.000 2.187 125 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 125 E C 1.469 178.114 176.600 0.075 0.000 1.004 125 E CA 1.587 58.043 56.400 0.093 0.000 0.813 125 E CB -0.246 29.531 29.700 0.128 0.000 0.736 125 E HN 0.860 nan 8.360 nan 0.000 0.468 126 I N -2.808 117.773 120.570 0.018 0.000 3.941 126 I HA 0.394 4.563 4.170 -0.000 0.000 0.335 126 I C 0.479 176.549 176.117 -0.077 0.000 1.402 126 I CA -0.608 60.642 61.300 -0.083 0.000 1.112 126 I CB 0.487 38.272 38.000 -0.358 0.000 1.043 126 I HN -0.123 nan 8.210 nan 0.000 0.395 127 A N 1.949 124.759 122.820 -0.016 0.000 2.407 127 A HA 0.585 4.905 4.320 -0.000 0.000 0.248 127 A C 0.110 177.684 177.584 -0.016 0.000 1.082 127 A CA -0.273 51.765 52.037 0.002 0.000 0.785 127 A CB 0.409 19.439 19.000 0.050 0.000 1.020 127 A HN 0.331 nan 8.150 nan 0.000 0.489 128 R N 1.566 122.046 120.500 -0.034 0.000 2.604 128 R HA 0.385 4.725 4.340 -0.000 0.000 0.287 128 R C -2.221 174.085 176.300 0.011 0.000 0.970 128 R CA -2.298 53.771 56.100 -0.051 0.000 0.946 128 R CB 0.670 30.874 30.300 -0.161 0.000 1.127 128 R HN 0.414 nan 8.270 nan 0.000 0.473 129 P HA -0.081 nan 4.420 nan 0.000 0.219 129 P C -0.631 176.675 177.300 0.010 0.000 1.150 129 P CA 1.169 64.277 63.100 0.013 0.000 0.814 129 P CB 0.368 32.086 31.700 0.031 0.000 0.787 130 D N -3.644 116.768 120.400 0.020 0.000 2.768 130 D HA 0.073 4.713 4.640 -0.000 0.000 0.327 130 D C -0.320 175.998 176.300 0.030 0.000 1.302 130 D CA -0.666 53.347 54.000 0.021 0.000 0.897 130 D CB -0.468 40.345 40.800 0.021 0.000 1.420 130 D HN -0.238 nan 8.370 nan 0.000 0.494 131 D N -0.809 119.610 120.400 0.032 0.000 2.392 131 D HA -0.099 4.541 4.640 -0.000 0.000 0.228 131 D C 1.106 177.432 176.300 0.043 0.000 1.003 131 D CA 0.843 54.868 54.000 0.041 0.000 0.917 131 D CB -0.474 40.349 40.800 0.039 0.000 0.890 131 D HN 0.291 nan 8.370 nan 0.000 0.532 132 S N -0.723 115.000 115.700 0.038 0.000 2.527 132 S HA 0.015 4.485 4.470 -0.000 0.000 0.222 132 S C 0.827 175.456 174.600 0.047 0.000 0.985 132 S CA -0.595 57.627 58.200 0.038 0.000 0.921 132 S CB -0.386 62.833 63.200 0.030 0.000 0.772 132 S HN 0.211 nan 8.310 nan 0.000 0.529 133 L N 3.348 124.605 121.223 0.057 0.000 2.334 133 L HA 0.373 4.713 4.340 -0.000 0.000 0.286 133 L C 0.185 177.106 176.870 0.084 0.000 1.108 133 L CA -0.282 54.602 54.840 0.073 0.000 0.875 133 L CB 0.067 42.177 42.059 0.085 0.000 1.246 133 L HN 0.258 nan 8.230 nan 0.000 0.439 134 E N 6.248 126.494 120.200 0.076 0.000 2.585 134 E HA 0.033 4.383 4.350 -0.000 0.000 0.252 134 E C -2.137 174.526 176.600 0.105 0.000 0.981 134 E CA -1.217 55.229 56.400 0.076 0.000 0.943 134 E CB 0.532 30.260 29.700 0.048 0.000 0.923 134 E HN 0.435 nan 8.360 nan 0.000 0.486 135 P HA -0.022 nan 4.420 nan 0.000 0.272 135 P C -0.075 177.317 177.300 0.153 0.000 1.230 135 P CA -0.211 62.983 63.100 0.157 0.000 0.788 135 P CB 0.392 32.175 31.700 0.139 0.000 0.949 136 F N 1.734 121.718 119.950 0.056 0.000 2.091 136 F HA -0.249 4.277 4.527 -0.000 0.000 0.299 136 F C 1.927 177.700 175.800 -0.045 0.000 1.103 136 F CA 1.600 59.582 58.000 -0.030 0.000 1.228 136 F CB -0.636 38.242 39.000 -0.203 0.000 0.984 136 F HN 0.205 nan 8.300 nan 0.000 0.477 137 F N 1.340 121.279 119.950 -0.019 0.000 2.216 137 F HA -0.149 4.377 4.527 -0.000 0.000 0.300 137 F C 1.965 177.683 175.800 -0.136 0.000 1.085 137 F CA 2.106 60.045 58.000 -0.102 0.000 1.326 137 F CB -0.675 38.342 39.000 0.029 0.000 1.027 137 F HN 0.026 nan 8.300 nan 0.000 0.497 138 D N -1.099 119.320 120.400 0.031 0.000 2.117 138 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 138 D C 2.380 178.592 176.300 -0.148 0.000 0.982 138 D CA 1.598 55.599 54.000 0.003 0.000 0.828 138 D CB -0.194 40.649 40.800 0.072 0.000 0.967 138 D HN 0.130 nan 8.370 nan 0.000 0.464 139 S N 0.279 115.846 115.700 -0.222 0.000 2.356 139 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 139 S C 1.785 176.156 174.600 -0.381 0.000 1.032 139 S CA 0.422 58.465 58.200 -0.262 0.000 1.005 139 S CB -0.330 62.709 63.200 -0.268 0.000 0.867 139 S HN 0.178 nan 8.310 nan 0.000 0.449 140 L N 2.038 122.880 121.223 -0.635 0.000 1.990 140 L HA -0.099 4.240 4.340 -0.000 0.000 0.213 140 L C 2.232 178.827 176.870 -0.458 0.000 1.072 140 L CA 1.756 56.198 54.840 -0.663 0.000 0.755 140 L CB -0.858 40.616 42.059 -0.976 0.000 0.889 140 L HN 0.148 nan 8.230 nan 0.000 0.432 141 V N -0.463 119.184 119.914 -0.445 0.000 2.343 141 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 141 V C 2.593 178.581 176.094 -0.176 0.000 1.051 141 V CA 2.165 64.310 62.300 -0.258 0.000 1.036 141 V CB -0.631 31.111 31.823 -0.136 0.000 0.654 141 V HN 0.467 nan 8.190 nan 0.000 0.451 142 K N -0.363 119.940 120.400 -0.162 0.000 2.097 142 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 142 K C 2.088 178.597 176.600 -0.150 0.000 1.050 142 K CA 1.308 57.521 56.287 -0.124 0.000 0.938 142 K CB -0.128 32.317 32.500 -0.092 0.000 0.718 142 K HN 0.533 nan 8.250 nan 0.000 0.442 143 Q N 0.049 119.741 119.800 -0.180 0.000 2.392 143 Q HA 0.009 4.349 4.340 -0.000 0.000 0.203 143 Q C 0.451 176.330 176.000 -0.202 0.000 0.917 143 Q CA 0.588 56.288 55.803 -0.171 0.000 0.939 143 Q CB 0.776 29.422 28.738 -0.154 0.000 1.063 143 Q HN 0.326 nan 8.270 nan 0.000 0.516 144 T N -4.300 110.110 114.554 -0.239 0.000 2.669 144 T HA 0.280 4.630 4.350 -0.000 0.000 0.283 144 T C -0.125 174.375 174.700 -0.334 0.000 1.019 144 T CA -0.765 61.184 62.100 -0.251 0.000 1.039 144 T CB 0.875 69.651 68.868 -0.154 0.000 1.374 144 T HN 0.051 nan 8.240 nan 0.000 0.523 145 H N -1.026 118.019 119.070 -0.041 0.000 2.520 145 H HA 0.497 5.053 4.556 -0.000 0.000 0.284 145 H C 0.189 175.508 175.328 -0.015 0.000 1.037 145 H CA -0.262 55.773 56.048 -0.022 0.000 1.168 145 H CB 0.140 29.897 29.762 -0.009 0.000 1.497 145 H HN 0.255 nan 8.280 nan 0.000 0.547 146 V N 3.463 123.390 119.914 0.022 0.000 2.493 146 V HA 0.009 4.129 4.120 -0.000 0.000 0.292 146 V C -1.779 174.344 176.094 0.048 0.000 1.016 146 V CA -1.336 60.979 62.300 0.024 0.000 1.097 146 V CB 0.502 32.294 31.823 -0.052 0.000 0.947 146 V HN 0.218 nan 8.190 nan 0.000 0.479 147 P HA 0.013 nan 4.420 nan 0.000 0.267 147 P C 0.010 177.427 177.300 0.194 0.000 1.200 147 P CA -0.127 63.049 63.100 0.125 0.000 0.772 147 P CB 0.292 32.066 31.700 0.123 0.000 0.855 148 N N 3.048 121.870 118.700 0.203 0.000 3.193 148 N HA 0.163 4.902 4.740 -0.000 0.000 0.312 148 N C -0.717 174.997 175.510 0.342 0.000 1.261 148 N CA 0.079 53.327 53.050 0.329 0.000 1.208 148 N CB -1.235 37.397 38.487 0.243 0.000 1.471 148 N HN 0.345 nan 8.380 nan 0.000 0.548 149 L N -1.229 120.233 121.223 0.398 0.000 2.794 149 L HA 0.701 5.041 4.340 -0.000 0.000 0.261 149 L C -1.742 175.276 176.870 0.247 0.000 0.989 149 L CA -1.139 53.803 54.840 0.171 0.000 0.900 149 L CB 1.202 43.295 42.059 0.056 0.000 1.473 149 L HN 0.004 nan 8.230 nan 0.000 0.414 150 F N 0.073 119.997 119.950 -0.043 0.000 2.662 150 F HA 0.947 5.474 4.527 -0.000 0.000 0.312 150 F C -0.877 174.903 175.800 -0.033 0.000 1.113 150 F CA -0.282 57.698 58.000 -0.034 0.000 0.951 150 F CB 1.642 40.535 39.000 -0.178 0.000 1.344 150 F HN 0.735 nan 8.300 nan 0.000 0.462 151 S N 1.514 117.293 115.700 0.132 0.000 2.569 151 S HA 0.871 5.341 4.470 -0.000 0.000 0.280 151 S C -1.637 173.043 174.600 0.134 0.000 1.111 151 S CA -0.836 57.321 58.200 -0.073 0.000 0.887 151 S CB 1.930 64.931 63.200 -0.331 0.000 1.095 151 S HN 0.882 nan 8.310 nan 0.000 0.476 152 L N 1.557 122.813 121.223 0.054 0.000 2.410 152 L HA 0.582 4.922 4.340 -0.000 0.000 0.270 152 L C -0.599 176.387 176.870 0.193 0.000 0.983 152 L CA -0.408 54.522 54.840 0.150 0.000 0.822 152 L CB 2.225 44.362 42.059 0.130 0.000 1.285 152 L HN 0.772 nan 8.230 nan 0.000 0.409 153 Q N 4.508 124.433 119.800 0.207 0.000 2.401 153 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 153 Q C -1.661 174.303 176.000 -0.060 0.000 1.034 153 Q CA -0.516 55.386 55.803 0.165 0.000 0.737 153 Q CB 1.364 30.184 28.738 0.136 0.000 1.227 153 Q HN 0.610 nan 8.270 nan 0.000 0.488 154 L N 2.978 124.088 121.223 -0.187 0.000 2.275 154 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 154 L C -0.590 176.094 176.870 -0.311 0.000 1.046 154 L CA -0.792 53.721 54.840 -0.546 0.000 0.805 154 L CB 1.367 42.940 42.059 -0.811 0.000 1.193 154 L HN 0.644 nan 8.230 nan 0.000 0.426 155 c N 3.182 121.661 118.600 -0.202 0.000 2.258 155 c HA 0.488 5.058 4.570 -0.000 0.000 0.321 155 c C 1.000 175.136 174.090 0.076 0.000 1.168 155 c CA -0.996 55.317 56.329 -0.027 0.000 1.531 155 c CB 0.151 42.653 42.510 -0.014 0.000 2.095 155 c HN 0.928 nan 8.230 nan 0.000 0.449 156 G N 1.718 110.548 108.800 0.050 0.000 2.432 156 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 156 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 156 G C 0.807 175.644 174.900 -0.105 0.000 1.238 156 G CA 0.292 45.412 45.100 0.034 0.000 0.838 156 G HN 0.940 nan 8.290 nan 0.000 0.547 157 A N 1.070 123.738 122.820 -0.252 0.000 1.970 157 A HA 0.409 4.728 4.320 -0.000 0.000 0.216 157 A C 2.162 179.425 177.584 -0.534 0.000 1.170 157 A CA 1.699 53.399 52.037 -0.562 0.000 0.645 157 A CB -0.496 17.849 19.000 -1.093 0.000 0.816 157 A HN 2.313 nan 8.150 nan 0.000 0.447 158 G N -2.422 106.204 108.800 -0.290 0.000 2.175 158 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 158 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 158 G C 0.103 175.129 174.900 0.211 0.000 0.982 158 G CA 0.398 45.495 45.100 -0.005 0.000 0.641 158 G HN 1.507 nan 8.290 nan 0.000 0.527 159 F N -2.229 117.774 119.950 0.088 0.000 2.713 159 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 159 F C -2.904 172.908 175.800 0.019 0.000 1.141 159 F CA -2.909 55.124 58.000 0.055 0.000 0.939 159 F CB 0.210 39.238 39.000 0.046 0.000 1.325 159 F HN -0.033 nan 8.300 nan 0.000 0.453 160 P HA 0.432 nan 4.420 nan 0.000 0.272 160 P C -1.206 176.178 177.300 0.140 0.000 1.223 160 P CA -0.132 63.026 63.100 0.097 0.000 0.784 160 P CB 0.777 32.518 31.700 0.067 0.000 0.923 161 L N 2.431 123.681 121.223 0.045 0.000 2.409 161 L HA 0.404 4.744 4.340 -0.000 0.000 0.272 161 L C 0.642 177.529 176.870 0.029 0.000 0.980 161 L CA -0.935 53.935 54.840 0.051 0.000 0.826 161 L CB 1.620 43.673 42.059 -0.011 0.000 1.268 161 L HN 0.445 nan 8.230 nan 0.000 0.407 162 N N 2.468 121.192 118.700 0.039 0.000 2.379 162 N HA 0.034 4.774 4.740 -0.000 0.000 0.260 162 N C 0.479 175.999 175.510 0.017 0.000 1.254 162 N CA -0.434 52.629 53.050 0.020 0.000 0.958 162 N CB 1.077 39.577 38.487 0.022 0.000 1.208 162 N HN 0.738 nan 8.380 nan 0.000 0.532 163 Q N 0.009 119.815 119.800 0.010 0.000 2.152 163 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 163 Q C 1.692 177.711 176.000 0.032 0.000 0.985 163 Q CA 2.108 57.921 55.803 0.017 0.000 0.863 163 Q CB -0.015 28.729 28.738 0.010 0.000 0.904 163 Q HN 0.753 nan 8.270 nan 0.000 0.422 164 S N 0.792 116.509 115.700 0.028 0.000 2.356 164 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 164 S C 1.625 176.247 174.600 0.036 0.000 1.032 164 S CA 1.568 59.786 58.200 0.030 0.000 1.005 164 S CB -0.267 62.947 63.200 0.023 0.000 0.867 164 S HN 0.451 nan 8.310 nan 0.000 0.449 165 E N 0.723 120.946 120.200 0.038 0.000 2.072 165 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 165 E C 2.144 178.766 176.600 0.035 0.000 0.985 165 E CA 0.957 57.384 56.400 0.046 0.000 0.801 165 E CB -0.300 29.440 29.700 0.067 0.000 0.750 165 E HN 0.217 nan 8.360 nan 0.000 0.452 166 V N 1.553 121.484 119.914 0.029 0.000 2.287 166 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 166 V C 2.203 178.326 176.094 0.047 0.000 1.053 166 V CA 1.281 63.593 62.300 0.021 0.000 1.027 166 V CB -0.335 31.509 31.823 0.034 0.000 0.646 166 V HN 0.302 nan 8.190 nan 0.000 0.447 167 L N -0.083 121.184 121.223 0.073 0.000 2.083 167 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 167 L C 2.435 179.340 176.870 0.059 0.000 1.083 167 L CA 2.488 57.385 54.840 0.095 0.000 0.752 167 L CB -1.634 40.477 42.059 0.086 0.000 0.899 167 L HN 0.418 nan 8.230 nan 0.000 0.433 168 A N -1.223 121.620 122.820 0.039 0.000 2.195 168 A HA 0.108 4.428 4.320 -0.000 0.000 0.210 168 A C 1.213 178.806 177.584 0.014 0.000 1.165 168 A CA 0.393 52.445 52.037 0.026 0.000 0.806 168 A CB -0.163 18.853 19.000 0.026 0.000 0.847 168 A HN 0.452 nan 8.150 nan 0.000 0.482 169 S N -0.842 114.863 115.700 0.009 0.000 2.608 169 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 169 S C -0.356 174.229 174.600 -0.025 0.000 1.146 169 S CA -0.688 57.512 58.200 -0.000 0.000 1.043 169 S CB 1.583 64.789 63.200 0.010 0.000 1.037 169 S HN 0.101 nan 8.310 nan 0.000 0.520 170 V N 2.356 122.255 119.914 -0.024 0.000 2.455 170 V HA 0.422 4.542 4.120 -0.000 0.000 0.273 170 V C 1.384 177.469 176.094 -0.015 0.000 1.045 170 V CA 0.369 62.648 62.300 -0.035 0.000 0.976 170 V CB 0.672 32.476 31.823 -0.032 0.000 0.993 170 V HN 1.192 nan 8.190 nan 0.000 0.475 171 G N 2.878 111.676 108.800 -0.004 0.000 3.088 171 G HA2 0.568 4.528 3.960 -0.000 0.000 0.217 171 G HA3 0.568 4.528 3.960 -0.000 0.000 0.217 171 G C 0.521 175.501 174.900 0.133 0.000 1.159 171 G CA 0.566 45.738 45.100 0.119 0.000 0.760 171 G HN 1.254 nan 8.290 nan 0.000 0.550 172 G N -1.030 107.783 108.800 0.021 0.000 2.350 172 G HA2 0.380 4.339 3.960 -0.000 0.000 0.282 172 G HA3 0.380 4.339 3.960 -0.000 0.000 0.282 172 G C -1.346 173.543 174.900 -0.018 0.000 1.314 172 G CA -0.183 44.901 45.100 -0.026 0.000 0.915 172 G HN 0.599 nan 8.290 nan 0.000 0.499 173 S N -0.351 115.348 115.700 -0.002 0.000 2.538 173 S HA 0.697 5.167 4.470 -0.000 0.000 0.288 173 S C -0.434 174.214 174.600 0.081 0.000 1.108 173 S CA -0.434 57.789 58.200 0.039 0.000 0.971 173 S CB 1.677 64.912 63.200 0.057 0.000 1.041 173 S HN 0.896 nan 8.310 nan 0.000 0.483 174 M N 4.727 124.374 119.600 0.080 0.000 2.043 174 M HA 0.488 4.968 4.480 -0.000 0.000 0.322 174 M C -1.743 174.645 176.300 0.147 0.000 0.962 174 M CA -0.645 54.716 55.300 0.102 0.000 0.927 174 M CB 0.185 32.801 32.600 0.026 0.000 1.466 174 M HN 0.427 nan 8.290 nan 0.000 0.412 175 I N 6.433 127.130 120.570 0.212 0.000 2.312 175 I HA 0.291 4.460 4.170 -0.000 0.000 0.291 175 I C -0.085 176.184 176.117 0.254 0.000 1.031 175 I CA -0.438 60.993 61.300 0.218 0.000 1.293 175 I CB 0.498 38.650 38.000 0.254 0.000 1.403 175 I HN 0.637 nan 8.210 nan 0.000 0.484 176 I N 5.224 125.936 120.570 0.237 0.000 2.315 176 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 176 I C 1.215 177.497 176.117 0.275 0.000 1.006 176 I CA -0.017 61.470 61.300 0.312 0.000 1.265 176 I CB 0.842 38.999 38.000 0.262 0.000 1.387 176 I HN 0.879 nan 8.210 nan 0.000 0.475 177 G N 4.388 113.395 108.800 0.346 0.000 2.143 177 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.249 177 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.249 177 G C 0.346 175.363 174.900 0.195 0.000 0.981 177 G CA 0.018 45.272 45.100 0.256 0.000 0.665 177 G HN 1.221 nan 8.290 nan 0.000 0.528 178 G N -1.382 107.536 108.800 0.197 0.000 2.489 178 G HA2 0.621 4.581 3.960 -0.000 0.000 0.305 178 G HA3 0.621 4.581 3.960 -0.000 0.000 0.305 178 G C -1.533 173.483 174.900 0.192 0.000 1.311 178 G CA -0.454 44.749 45.100 0.172 0.000 0.813 178 G HN 0.777 nan 8.290 nan 0.000 0.480 179 I N 1.068 121.777 120.570 0.232 0.000 2.466 179 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 179 I C -1.251 175.114 176.117 0.412 0.000 1.026 179 I CA -0.653 60.849 61.300 0.336 0.000 1.078 179 I CB 2.229 40.391 38.000 0.270 0.000 1.249 179 I HN 0.363 nan 8.210 nan 0.000 0.429 180 D N 5.275 125.920 120.400 0.409 0.000 2.233 180 D HA 0.205 4.844 4.640 -0.000 0.000 0.240 180 D C 0.722 177.184 176.300 0.270 0.000 1.074 180 D CA -0.231 53.933 54.000 0.274 0.000 0.838 180 D CB 1.070 41.943 40.800 0.122 0.000 1.124 180 D HN 0.610 nan 8.370 nan 0.000 0.475 181 H N 1.397 120.510 119.070 0.071 0.000 2.546 181 H HA -0.063 4.493 4.556 -0.000 0.000 0.277 181 H C 1.745 176.899 175.328 -0.290 0.000 1.004 181 H CA 0.589 56.577 56.048 -0.101 0.000 1.231 181 H CB 0.621 30.315 29.762 -0.113 0.000 1.382 181 H HN 0.338 nan 8.280 nan 0.000 0.580 182 S N 0.571 116.231 115.700 -0.067 0.000 2.562 182 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 182 S C 1.691 176.187 174.600 -0.173 0.000 0.975 182 S CA 0.061 58.190 58.200 -0.119 0.000 0.918 182 S CB -0.296 62.864 63.200 -0.067 0.000 0.772 182 S HN 0.311 nan 8.310 nan 0.000 0.531 183 L N 0.257 121.331 121.223 -0.249 0.000 2.567 183 L HA 0.341 4.681 4.340 -0.000 0.000 0.225 183 L C 0.363 177.113 176.870 -0.199 0.000 1.119 183 L CA -0.218 54.415 54.840 -0.344 0.000 0.871 183 L CB -0.319 41.267 42.059 -0.788 0.000 1.036 183 L HN 0.576 nan 8.230 nan 0.000 0.459 184 Y N -2.300 117.843 120.300 -0.262 0.000 2.655 184 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 184 Y C -0.462 175.413 175.900 -0.042 0.000 1.154 184 Y CA -1.611 56.431 58.100 -0.095 0.000 1.055 184 Y CB 0.885 39.343 38.460 -0.003 0.000 1.295 184 Y HN -0.104 nan 8.280 nan 0.000 0.465 185 T N -0.980 113.630 114.554 0.094 0.000 2.916 185 T HA 0.806 5.156 4.350 -0.000 0.000 0.292 185 T C 0.270 175.062 174.700 0.154 0.000 1.055 185 T CA -0.297 61.802 62.100 -0.003 0.000 1.009 185 T CB 1.125 70.006 68.868 0.022 0.000 1.118 185 T HN 2.342 nan 8.240 nan 0.000 0.497 186 G N 1.417 110.274 108.800 0.095 0.000 2.632 186 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.224 186 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.224 186 G C -0.278 174.750 174.900 0.215 0.000 1.341 186 G CA -0.364 44.825 45.100 0.149 0.000 0.880 186 G HN 1.207 nan 8.290 nan 0.000 0.566 187 S N -0.762 115.043 115.700 0.176 0.000 2.646 187 S HA 0.677 5.147 4.470 -0.000 0.000 0.276 187 S C 0.368 174.962 174.600 -0.009 0.000 1.222 187 S CA -0.525 57.712 58.200 0.062 0.000 1.014 187 S CB 1.458 64.609 63.200 -0.082 0.000 0.991 187 S HN 0.646 nan 8.310 nan 0.000 0.533 188 L N 1.847 122.928 121.223 -0.237 0.000 2.275 188 L HA 0.428 4.767 4.340 -0.000 0.000 0.288 188 L C -1.234 175.248 176.870 -0.646 0.000 1.046 188 L CA -0.347 54.218 54.840 -0.458 0.000 0.805 188 L CB 0.724 42.404 42.059 -0.632 0.000 1.193 188 L HN 0.660 nan 8.230 nan 0.000 0.426 189 W N 2.705 123.578 121.300 -0.712 0.000 2.573 189 W HA 0.470 5.130 4.660 -0.000 0.000 0.326 189 W C -0.755 175.138 176.519 -1.043 0.000 1.049 189 W CA -0.205 56.569 57.345 -0.953 0.000 1.220 189 W CB 1.188 29.731 29.460 -1.529 0.000 1.373 189 W HN 0.205 nan 8.180 nan 0.000 0.507 190 Y N 1.242 121.338 120.300 -0.341 0.000 2.409 190 Y HA 0.551 5.101 4.550 -0.000 0.000 0.339 190 Y C 0.499 176.598 175.900 0.331 0.000 1.033 190 Y CA -0.902 57.183 58.100 -0.024 0.000 1.094 190 Y CB 2.200 40.620 38.460 -0.066 0.000 1.210 190 Y HN 0.156 nan 8.280 nan 0.000 0.456 191 T N 4.257 119.164 114.554 0.588 0.000 2.856 191 T HA 0.527 4.877 4.350 -0.000 0.000 0.283 191 T C -2.881 172.001 174.700 0.304 0.000 1.008 191 T CA -2.642 59.757 62.100 0.498 0.000 0.997 191 T CB 1.121 70.229 68.868 0.399 0.000 0.992 191 T HN 0.242 nan 8.240 nan 0.000 0.454 192 P HA 0.310 nan 4.420 nan 0.000 0.271 192 P C -0.550 176.854 177.300 0.174 0.000 1.218 192 P CA -0.261 62.941 63.100 0.169 0.000 0.780 192 P CB 0.342 32.123 31.700 0.134 0.000 0.901 193 I N 3.385 124.057 120.570 0.169 0.000 2.363 193 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 193 I C 1.976 178.192 176.117 0.164 0.000 1.075 193 I CA -0.072 61.354 61.300 0.209 0.000 1.333 193 I CB 0.573 38.723 38.000 0.251 0.000 1.415 193 I HN 0.438 nan 8.210 nan 0.000 0.502 194 R N 5.654 126.265 120.500 0.185 0.000 2.081 194 R HA 0.028 4.368 4.340 -0.000 0.000 0.235 194 R C 0.751 177.121 176.300 0.117 0.000 1.131 194 R CA 1.303 57.494 56.100 0.151 0.000 0.960 194 R CB 0.321 30.731 30.300 0.183 0.000 0.856 194 R HN 0.561 nan 8.270 nan 0.000 0.436 195 R N 0.218 120.825 120.500 0.178 0.000 2.566 195 R HA 0.098 4.438 4.340 -0.000 0.000 0.271 195 R C -1.590 174.811 176.300 0.167 0.000 1.071 195 R CA -0.434 55.714 56.100 0.080 0.000 0.915 195 R CB 1.702 31.961 30.300 -0.069 0.000 1.228 195 R HN 0.096 nan 8.270 nan 0.000 0.449 196 E N 4.730 124.859 120.200 -0.117 0.000 1.814 196 E HA 0.067 4.416 4.350 -0.000 0.000 0.264 196 E C -0.008 176.536 176.600 -0.094 0.000 1.179 196 E CA 0.059 56.148 56.400 -0.519 0.000 0.972 196 E CB 0.255 29.266 29.700 -1.149 0.000 1.077 196 E HN 0.463 nan 8.360 nan 0.000 0.417 197 W N 1.930 123.209 121.300 -0.035 0.000 4.565 197 W HA 0.182 4.842 4.660 -0.000 0.000 0.169 197 W C -0.387 176.122 176.519 -0.017 0.000 3.393 197 W CA -0.242 57.099 57.345 -0.006 0.000 1.387 197 W CB -0.406 29.036 29.460 -0.030 0.000 1.999 197 W HN 0.068 nan 8.180 nan 0.000 0.487 198 Y N 0.586 120.705 120.300 -0.302 0.000 2.344 198 Y HA 0.330 4.880 4.550 -0.000 0.000 0.330 198 Y C -0.156 175.682 175.900 -0.103 0.000 1.330 198 Y CA -0.397 57.509 58.100 -0.324 0.000 1.479 198 Y CB 0.141 38.269 38.460 -0.554 0.000 1.428 198 Y HN -0.157 nan 8.280 nan 0.000 0.544 199 Y N 1.144 121.648 120.300 0.339 0.000 2.594 199 Y HA 0.104 4.654 4.550 -0.000 0.000 0.344 199 Y C 0.334 176.394 175.900 0.267 0.000 1.185 199 Y CA -0.228 58.090 58.100 0.362 0.000 1.565 199 Y CB -0.145 38.553 38.460 0.396 0.000 1.415 199 Y HN 0.403 nan 8.280 nan 0.000 0.488 200 E N 3.266 123.686 120.200 0.367 0.000 2.259 200 E HA 0.482 4.832 4.350 -0.000 0.000 0.281 200 E C -0.853 175.908 176.600 0.268 0.000 1.027 200 E CA -0.586 55.995 56.400 0.301 0.000 0.838 200 E CB 0.927 30.888 29.700 0.434 0.000 1.066 200 E HN 0.445 nan 8.360 nan 0.000 0.401 201 V N 1.586 121.620 119.914 0.201 0.000 3.156 201 V HA 0.647 4.767 4.120 -0.000 0.000 0.311 201 V C -0.606 175.560 176.094 0.121 0.000 1.208 201 V CA -0.973 61.423 62.300 0.160 0.000 1.063 201 V CB 1.703 33.609 31.823 0.137 0.000 1.098 201 V HN 0.628 nan 8.190 nan 0.000 0.452 202 I N 1.591 122.212 120.570 0.085 0.000 2.418 202 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 202 I C -0.791 175.334 176.117 0.014 0.000 1.008 202 I CA -0.418 60.925 61.300 0.073 0.000 1.104 202 I CB 1.846 39.898 38.000 0.087 0.000 1.264 202 I HN 0.509 nan 8.210 nan 0.000 0.438 203 I N 6.552 127.138 120.570 0.026 0.000 2.365 203 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 203 I C 1.089 177.247 176.117 0.069 0.000 1.004 203 I CA -0.230 61.053 61.300 -0.028 0.000 1.311 203 I CB 1.690 39.658 38.000 -0.054 0.000 1.401 203 I HN 0.494 nan 8.210 nan 0.000 0.491 204 V N 2.693 122.618 119.914 0.019 0.000 3.645 204 V HA 0.425 4.545 4.120 -0.000 0.000 0.275 204 V C 0.446 176.576 176.094 0.060 0.000 1.356 204 V CA 0.012 62.354 62.300 0.071 0.000 1.051 204 V CB -0.058 31.775 31.823 0.016 0.000 0.828 204 V HN 0.861 nan 8.190 nan 0.000 0.441 205 R N -0.309 120.145 120.500 -0.077 0.000 2.634 205 R HA 0.671 5.011 4.340 -0.000 0.000 0.263 205 R C -2.495 173.597 176.300 -0.347 0.000 1.060 205 R CA -0.362 55.609 56.100 -0.214 0.000 0.898 205 R CB 2.612 32.571 30.300 -0.569 0.000 1.253 205 R HN 0.052 nan 8.270 nan 0.000 0.461 206 V N 2.858 122.509 119.914 -0.439 0.000 2.638 206 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 206 V C -0.805 175.187 176.094 -0.171 0.000 1.052 206 V CA -0.715 61.358 62.300 -0.379 0.000 0.885 206 V CB 1.952 33.383 31.823 -0.654 0.000 0.999 206 V HN 0.789 nan 8.190 nan 0.000 0.424 207 E N 4.472 124.626 120.200 -0.077 0.000 2.266 207 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 207 E C -1.440 175.145 176.600 -0.026 0.000 0.879 207 E CA -0.859 55.520 56.400 -0.035 0.000 0.762 207 E CB 2.744 32.456 29.700 0.021 0.000 1.199 207 E HN 0.370 nan 8.360 nan 0.000 0.422 208 I N 3.137 123.698 120.570 -0.015 0.000 2.382 208 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 208 I C -0.142 175.995 176.117 0.032 0.000 1.007 208 I CA -0.679 60.626 61.300 0.009 0.000 1.142 208 I CB 0.634 38.630 38.000 -0.007 0.000 1.289 208 I HN 0.597 nan 8.210 nan 0.000 0.453 209 N N 5.169 123.905 118.700 0.060 0.000 2.725 209 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 209 N C 1.228 176.761 175.510 0.038 0.000 1.031 209 N CA 1.325 54.413 53.050 0.062 0.000 0.720 209 N CB -0.763 37.765 38.487 0.068 0.000 0.930 209 N HN 1.102 nan 8.380 nan 0.000 0.543 210 G N -1.070 107.748 108.800 0.031 0.000 2.245 210 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.264 210 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.264 210 G C -0.022 174.878 174.900 0.000 0.000 0.985 210 G CA 0.773 45.886 45.100 0.020 0.000 0.625 210 G HN 0.730 nan 8.290 nan 0.000 0.536 211 Q N 0.989 120.787 119.800 -0.003 0.000 2.294 211 Q HA 0.447 4.787 4.340 -0.000 0.000 0.257 211 Q C -0.467 175.514 176.000 -0.031 0.000 0.955 211 Q CA -0.631 55.162 55.803 -0.017 0.000 0.936 211 Q CB 0.617 29.347 28.738 -0.013 0.000 1.188 211 Q HN 0.227 nan 8.270 nan 0.000 0.420 212 D N 3.609 123.981 120.400 -0.045 0.000 2.417 212 D HA -0.068 4.572 4.640 -0.000 0.000 0.250 212 D C 0.629 176.913 176.300 -0.027 0.000 1.166 212 D CA -0.049 53.916 54.000 -0.058 0.000 0.881 212 D CB 0.946 41.701 40.800 -0.075 0.000 1.164 212 D HN 0.615 nan 8.370 nan 0.000 0.467 213 L N 4.134 125.352 121.223 -0.008 0.000 2.275 213 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 213 L C 1.541 178.445 176.870 0.056 0.000 1.119 213 L CA 1.166 56.026 54.840 0.032 0.000 0.790 213 L CB -0.817 41.287 42.059 0.074 0.000 0.919 213 L HN 0.798 nan 8.230 nan 0.000 0.443 214 K N -0.551 119.885 120.400 0.060 0.000 3.071 214 K HA -0.240 4.080 4.320 -0.000 0.000 0.265 214 K C -0.190 176.409 176.600 -0.001 0.000 1.060 214 K CA 0.498 56.798 56.287 0.022 0.000 0.767 214 K CB -0.978 31.514 32.500 -0.014 0.000 1.241 214 K HN 0.334 nan 8.250 nan 0.000 0.486 215 M N 0.719 120.322 119.600 0.006 0.000 2.444 215 M HA 0.217 4.696 4.480 -0.000 0.000 0.319 215 M C 0.102 176.215 176.300 -0.313 0.000 1.183 215 M CA -0.755 54.442 55.300 -0.172 0.000 1.032 215 M CB 0.769 33.221 32.600 -0.246 0.000 1.569 215 M HN -0.006 nan 8.290 nan 0.000 0.468 216 D N 1.192 121.419 120.400 -0.288 0.000 2.487 216 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 216 D C 1.146 177.192 176.300 -0.424 0.000 1.154 216 D CA 0.010 53.859 54.000 -0.253 0.000 0.876 216 D CB 0.798 41.488 40.800 -0.183 0.000 1.161 216 D HN 0.823 nan 8.370 nan 0.000 0.478 217 c N 2.041 120.463 118.600 -0.296 0.000 2.409 217 c HA -0.060 4.510 4.570 -0.000 0.000 0.288 217 c C 1.895 175.876 174.090 -0.181 0.000 1.395 217 c CA -0.077 56.086 56.329 -0.276 0.000 1.792 217 c CB -0.633 41.891 42.510 0.024 0.000 1.847 217 c HN 0.543 nan 8.230 nan 0.000 0.534 218 K N 0.776 121.095 120.400 -0.134 0.000 2.211 218 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 218 K C 2.173 178.745 176.600 -0.046 0.000 1.050 218 K CA 1.220 57.498 56.287 -0.015 0.000 0.945 218 K CB -0.136 32.380 32.500 0.026 0.000 0.732 218 K HN 0.596 nan 8.250 nan 0.000 0.451 219 E N 0.050 120.116 120.200 -0.225 0.000 2.153 219 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 219 E C 1.773 178.358 176.600 -0.025 0.000 0.988 219 E CA 1.240 57.531 56.400 -0.183 0.000 0.811 219 E CB -0.217 29.298 29.700 -0.310 0.000 0.746 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 Y N 0.753 121.075 120.300 0.037 0.000 2.421 220 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 220 Y C 1.417 177.341 175.900 0.040 0.000 1.136 220 Y CA 0.315 58.431 58.100 0.027 0.000 1.255 220 Y CB 0.166 38.624 38.460 -0.002 0.000 0.991 220 Y HN 0.018 nan 8.280 nan 0.000 0.552 221 N N -0.970 117.849 118.700 0.198 0.000 2.351 221 N HA -0.038 4.702 4.740 -0.000 0.000 0.254 221 N C -0.835 174.763 175.510 0.148 0.000 1.241 221 N CA -0.173 52.973 53.050 0.159 0.000 0.883 221 N CB 0.129 38.722 38.487 0.176 0.000 1.202 221 N HN 0.169 nan 8.380 nan 0.000 0.512 222 Y N 3.980 124.241 120.300 -0.065 0.000 2.730 222 Y HA 0.015 4.565 4.550 -0.000 0.000 0.354 222 Y C 1.180 176.911 175.900 -0.281 0.000 1.139 222 Y CA 0.004 57.946 58.100 -0.264 0.000 1.516 222 Y CB -0.462 37.845 38.460 -0.256 0.000 1.204 222 Y HN 0.299 nan 8.280 nan 0.000 0.520 223 D N 2.849 122.984 120.400 -0.441 0.000 2.553 223 D HA -0.219 4.421 4.640 -0.000 0.000 0.178 223 D C -0.885 175.477 176.300 0.103 0.000 0.951 223 D CA 1.425 55.298 54.000 -0.212 0.000 1.015 223 D CB -1.403 39.104 40.800 -0.488 0.000 1.069 223 D HN 0.833 nan 8.370 nan 0.000 0.463 224 K N -1.670 118.759 120.400 0.049 0.000 3.324 224 K HA 0.400 4.720 4.320 -0.000 0.000 0.384 224 K C -1.997 174.608 176.600 0.008 0.000 1.159 224 K CA -0.531 55.812 56.287 0.092 0.000 0.926 224 K CB 0.247 32.791 32.500 0.073 0.000 1.352 224 K HN -0.010 nan 8.250 nan 0.000 0.433 225 S N 1.337 117.059 115.700 0.037 0.000 2.594 225 S HA 0.697 5.167 4.470 -0.000 0.000 0.296 225 S C -0.580 174.028 174.600 0.013 0.000 1.124 225 S CA -0.804 57.404 58.200 0.014 0.000 1.011 225 S CB 0.590 63.821 63.200 0.051 0.000 1.016 225 S HN 0.571 nan 8.310 nan 0.000 0.485 226 I N -0.462 120.092 120.570 -0.027 0.000 3.002 226 I HA 0.815 4.985 4.170 -0.000 0.000 0.310 226 I C -1.162 175.020 176.117 0.109 0.000 1.087 226 I CA -1.282 60.039 61.300 0.035 0.000 1.017 226 I CB 1.800 39.740 38.000 -0.100 0.000 1.226 226 I HN 0.247 nan 8.210 nan 0.000 0.443 227 V N 2.551 122.601 119.914 0.226 0.000 2.370 227 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 227 V C -0.927 175.336 176.094 0.282 0.000 1.029 227 V CA 0.068 62.520 62.300 0.252 0.000 0.870 227 V CB 0.932 32.920 31.823 0.275 0.000 0.984 227 V HN 0.763 nan 8.190 nan 0.000 0.451 228 D N 2.809 123.326 120.400 0.194 0.000 2.402 228 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 228 D C 1.057 177.421 176.300 0.108 0.000 1.294 228 D CA -0.087 54.005 54.000 0.153 0.000 0.948 228 D CB 1.907 42.772 40.800 0.107 0.000 1.202 228 D HN 0.465 nan 8.370 nan 0.000 0.561 229 S N 1.401 117.150 115.700 0.081 0.000 2.469 229 S HA -0.019 4.451 4.470 -0.000 0.000 0.238 229 S C 1.731 176.352 174.600 0.034 0.000 0.998 229 S CA 0.672 58.900 58.200 0.047 0.000 0.957 229 S CB 0.030 63.221 63.200 -0.016 0.000 0.764 229 S HN 0.418 nan 8.310 nan 0.000 0.514 230 G N 0.254 109.056 108.800 0.003 0.000 3.233 230 G HA2 0.334 4.294 3.960 -0.000 0.000 0.227 230 G HA3 0.334 4.294 3.960 -0.000 0.000 0.227 230 G C -0.034 174.851 174.900 -0.025 0.000 1.175 230 G CA -0.185 44.884 45.100 -0.051 0.000 0.781 230 G HN 0.447 nan 8.290 nan 0.000 0.542 231 T N 0.027 114.593 114.554 0.020 0.000 2.807 231 T HA 0.358 4.707 4.350 -0.000 0.000 0.279 231 T C 1.339 176.063 174.700 0.040 0.000 0.993 231 T CA -0.352 61.761 62.100 0.023 0.000 0.970 231 T CB 1.976 70.859 68.868 0.025 0.000 0.950 231 T HN -0.022 nan 8.240 nan 0.000 0.441 232 T N 3.327 117.900 114.554 0.032 0.000 2.701 232 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 232 T C 1.115 175.839 174.700 0.041 0.000 1.040 232 T CA 1.048 63.175 62.100 0.045 0.000 1.147 232 T CB -0.103 68.784 68.868 0.031 0.000 0.865 232 T HN 0.422 nan 8.240 nan 0.000 0.426 233 N N 1.093 119.801 118.700 0.012 0.000 2.408 233 N HA 0.373 5.113 4.740 -0.000 0.000 0.260 233 N C -0.724 174.784 175.510 -0.003 0.000 1.242 233 N CA -0.716 52.328 53.050 -0.011 0.000 0.959 233 N CB 0.242 38.698 38.487 -0.050 0.000 1.201 233 N HN 0.101 nan 8.380 nan 0.000 0.511 234 L N 0.909 122.120 121.223 -0.021 0.000 2.283 234 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 234 L C -0.266 176.589 176.870 -0.026 0.000 1.073 234 L CA 0.044 54.877 54.840 -0.011 0.000 0.822 234 L CB -0.107 41.939 42.059 -0.022 0.000 1.186 234 L HN 0.327 nan 8.230 nan 0.000 0.436 235 R N 5.969 126.458 120.500 -0.019 0.000 2.460 235 R HA 0.714 5.054 4.340 -0.000 0.000 0.303 235 R C -1.276 175.025 176.300 0.001 0.000 0.968 235 R CA -0.799 55.282 56.100 -0.032 0.000 0.889 235 R CB 1.563 31.830 30.300 -0.055 0.000 1.123 235 R HN 0.632 nan 8.270 nan 0.000 0.455 236 L N 3.294 124.543 121.223 0.043 0.000 2.370 236 L HA 0.501 4.840 4.340 -0.000 0.000 0.266 236 L C -2.365 174.560 176.870 0.092 0.000 1.002 236 L CA -2.780 52.115 54.840 0.093 0.000 0.818 236 L CB 2.242 44.407 42.059 0.176 0.000 1.325 236 L HN 0.269 nan 8.230 nan 0.000 0.418 237 P HA -0.061 nan 4.420 nan 0.000 0.264 237 P C 0.358 177.740 177.300 0.138 0.000 1.179 237 P CA 0.130 63.277 63.100 0.078 0.000 0.763 237 P CB 0.613 32.388 31.700 0.124 0.000 0.806 238 K N 4.263 124.727 120.400 0.107 0.000 2.071 238 K HA -0.310 4.010 4.320 -0.000 0.000 0.217 238 K C 1.753 178.469 176.600 0.193 0.000 1.054 238 K CA 2.215 58.588 56.287 0.144 0.000 0.937 238 K CB -0.188 32.370 32.500 0.097 0.000 0.719 238 K HN 0.298 nan 8.250 nan 0.000 0.454 239 K N 0.206 120.691 120.400 0.143 0.000 2.097 239 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 239 K C 1.924 178.589 176.600 0.108 0.000 1.050 239 K CA 1.296 57.645 56.287 0.103 0.000 0.938 239 K CB 0.122 32.653 32.500 0.052 0.000 0.718 239 K HN 0.076 nan 8.250 nan 0.000 0.442 240 V N 1.125 121.127 119.914 0.146 0.000 2.358 240 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 240 V C 2.026 178.206 176.094 0.145 0.000 1.047 240 V CA 1.684 64.084 62.300 0.166 0.000 1.035 240 V CB -0.614 31.352 31.823 0.238 0.000 0.658 240 V HN 0.319 nan 8.190 nan 0.000 0.452 241 F N 1.503 121.486 119.950 0.056 0.000 2.102 241 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 241 F C 2.372 178.201 175.800 0.048 0.000 1.105 241 F CA 2.139 60.170 58.000 0.052 0.000 1.239 241 F CB -0.273 38.759 39.000 0.054 0.000 0.991 241 F HN 0.210 nan 8.300 nan 0.000 0.474 242 E N 0.191 120.422 120.200 0.053 0.000 2.077 242 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 242 E C 2.353 178.861 176.600 -0.154 0.000 0.989 242 E CA 1.099 57.455 56.400 -0.075 0.000 0.800 242 E CB -0.439 29.294 29.700 0.055 0.000 0.746 242 E HN 0.521 nan 8.360 nan 0.000 0.452 243 A N 1.352 124.124 122.820 -0.081 0.000 1.897 243 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 243 A C 2.370 179.880 177.584 -0.122 0.000 1.181 243 A CA 1.453 53.445 52.037 -0.076 0.000 0.620 243 A CB -0.534 18.460 19.000 -0.010 0.000 0.821 243 A HN 0.283 nan 8.150 nan 0.000 0.443 244 A N -0.489 122.247 122.820 -0.140 0.000 1.877 244 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 244 A C 2.210 179.651 177.584 -0.239 0.000 1.186 244 A CA 1.796 53.740 52.037 -0.155 0.000 0.620 244 A CB -0.942 17.985 19.000 -0.121 0.000 0.822 244 A HN 0.380 nan 8.150 nan 0.000 0.443 245 V N 0.356 120.020 119.914 -0.418 0.000 2.407 245 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 245 V C 2.533 178.329 176.094 -0.497 0.000 1.055 245 V CA 2.352 64.343 62.300 -0.514 0.000 1.049 245 V CB -0.667 30.716 31.823 -0.734 0.000 0.662 245 V HN 0.722 nan 8.190 nan 0.000 0.455 246 K N 0.071 120.256 120.400 -0.358 0.000 2.063 246 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 246 K C 2.455 178.912 176.600 -0.238 0.000 1.048 246 K CA 1.913 58.030 56.287 -0.283 0.000 0.928 246 K CB -0.329 32.062 32.500 -0.181 0.000 0.713 246 K HN 0.399 nan 8.250 nan 0.000 0.442 247 S N 0.243 115.832 115.700 -0.186 0.000 2.383 247 S HA -0.043 4.426 4.470 -0.000 0.000 0.227 247 S C 1.891 176.422 174.600 -0.116 0.000 1.026 247 S CA 0.900 59.026 58.200 -0.123 0.000 0.981 247 S CB -0.226 62.923 63.200 -0.085 0.000 0.818 247 S HN 0.367 nan 8.310 nan 0.000 0.472 248 I N 0.978 121.456 120.570 -0.154 0.000 2.252 248 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 248 I C 2.554 178.587 176.117 -0.141 0.000 1.102 248 I CA 1.109 62.371 61.300 -0.064 0.000 1.385 248 I CB -0.246 37.762 38.000 0.013 0.000 1.064 248 I HN 0.254 nan 8.210 nan 0.000 0.414 249 K N 0.937 121.067 120.400 -0.451 0.000 2.057 249 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 249 K C 2.272 178.793 176.600 -0.132 0.000 1.049 249 K CA 1.590 57.623 56.287 -0.423 0.000 0.931 249 K CB -0.266 31.872 32.500 -0.603 0.000 0.714 249 K HN 0.307 nan 8.250 nan 0.000 0.440 250 A N 1.350 124.092 122.820 -0.130 0.000 1.902 250 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 250 A C 2.346 179.912 177.584 -0.030 0.000 1.181 250 A CA 1.825 53.821 52.037 -0.068 0.000 0.623 250 A CB -0.667 18.292 19.000 -0.069 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 A N 0.180 122.991 122.820 -0.015 0.000 1.898 251 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 251 A C 2.241 179.830 177.584 0.007 0.000 1.181 251 A CA 2.059 54.105 52.037 0.015 0.000 0.620 251 A CB -0.751 18.283 19.000 0.058 0.000 0.819 251 A HN 1.043 nan 8.150 nan 0.000 0.442 252 S N 0.116 115.820 115.700 0.008 0.000 2.660 252 S HA 0.068 4.538 4.470 -0.000 0.000 0.227 252 S C 1.360 175.978 174.600 0.029 0.000 0.948 252 S CA 0.665 58.826 58.200 -0.064 0.000 0.948 252 S CB -0.544 62.529 63.200 -0.211 0.000 0.779 252 S HN 0.802 nan 8.310 nan 0.000 0.487 253 S N 0.684 116.399 115.700 0.025 0.000 2.528 253 S HA -0.131 4.339 4.470 -0.000 0.000 0.244 253 S C 1.502 176.097 174.600 -0.007 0.000 0.982 253 S CA 1.272 59.486 58.200 0.024 0.000 0.953 253 S CB -1.260 61.939 63.200 -0.002 0.000 0.754 253 S HN 0.496 nan 8.310 nan 0.000 0.529 254 T N 1.529 116.069 114.554 -0.023 0.000 2.929 254 T HA 0.038 4.388 4.350 -0.000 0.000 0.271 254 T C 0.480 175.141 174.700 -0.065 0.000 1.085 254 T CA 1.040 63.117 62.100 -0.040 0.000 1.125 254 T CB -0.151 68.692 68.868 -0.042 0.000 0.874 254 T HN 0.630 nan 8.240 nan 0.000 0.494 255 E N 0.457 120.603 120.200 -0.090 0.000 2.293 255 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 255 E C -0.896 175.457 176.600 -0.412 0.000 0.879 255 E CA -0.663 55.578 56.400 -0.264 0.000 0.756 255 E CB 2.132 31.652 29.700 -0.301 0.000 1.208 255 E HN 0.009 nan 8.360 nan 0.000 0.428 256 K N 3.157 123.276 120.400 -0.468 0.000 2.185 256 K HA 0.419 4.739 4.320 -0.000 0.000 0.269 256 K C -1.419 174.838 176.600 -0.572 0.000 0.987 256 K CA -0.356 55.742 56.287 -0.314 0.000 0.865 256 K CB 0.580 33.007 32.500 -0.122 0.000 1.090 256 K HN 0.247 nan 8.250 nan 0.000 0.450 257 F N 4.043 124.062 119.950 0.117 0.000 2.538 257 F HA 0.445 4.972 4.527 0.000 0.000 0.325 257 F C -1.704 174.145 175.800 0.080 0.000 1.066 257 F CA -2.297 55.657 58.000 -0.077 0.000 0.946 257 F CB 1.146 39.871 39.000 -0.458 0.000 1.199 257 F HN 0.482 nan 8.300 nan 0.000 0.473 258 P HA 0.075 nan 4.420 nan 0.000 0.272 258 P C -0.140 177.335 177.300 0.292 0.000 1.230 258 P CA -0.148 63.062 63.100 0.184 0.000 0.788 258 P CB 1.089 32.850 31.700 0.103 0.000 0.949 259 D N 1.658 122.233 120.400 0.291 0.000 2.149 259 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 259 D C 2.169 178.634 176.300 0.275 0.000 0.990 259 D CA 1.877 56.078 54.000 0.335 0.000 0.839 259 D CB -0.852 40.085 40.800 0.229 0.000 0.948 259 D HN 0.629 nan 8.370 nan 0.000 0.460 260 G N -0.015 108.903 108.800 0.197 0.000 2.462 260 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 260 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 260 G C 1.436 176.432 174.900 0.161 0.000 1.121 260 G CA 0.383 45.578 45.100 0.159 0.000 0.758 260 G HN 0.292 nan 8.290 nan 0.000 0.559 261 F N 0.093 120.026 119.950 -0.029 0.000 2.128 261 F HA 0.081 4.608 4.527 -0.000 0.000 0.295 261 F C 2.281 177.984 175.800 -0.161 0.000 1.100 261 F CA 0.939 58.838 58.000 -0.169 0.000 1.260 261 F CB -0.318 38.445 39.000 -0.396 0.000 1.009 261 F HN 0.198 nan 8.300 nan 0.000 0.476 262 W N 0.609 121.906 121.300 -0.005 0.000 2.421 262 W HA -0.059 4.600 4.660 -0.001 0.000 0.270 262 W C 1.799 178.425 176.519 0.177 0.000 1.233 262 W CA 0.442 57.678 57.345 -0.181 0.000 1.226 262 W CB -0.375 29.055 29.460 -0.049 0.000 1.121 262 W HN 0.005 nan 8.180 nan 0.000 0.579 263 L N 0.341 121.770 121.223 0.343 0.000 2.591 263 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 263 L C 1.878 178.859 176.870 0.186 0.000 1.133 263 L CA 0.650 55.663 54.840 0.288 0.000 0.880 263 L CB -0.851 41.329 42.059 0.202 0.000 1.033 263 L HN 0.254 nan 8.230 nan 0.000 0.450 264 G N 0.276 109.173 108.800 0.162 0.000 2.155 264 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.257 264 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.257 264 G C 0.728 175.664 174.900 0.060 0.000 0.983 264 G CA 0.709 45.861 45.100 0.087 0.000 0.676 264 G HN 0.519 nan 8.290 nan 0.000 0.528 265 E N -0.474 119.770 120.200 0.074 0.000 2.216 265 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 265 E C 1.344 177.991 176.600 0.077 0.000 0.973 265 E CA 0.931 57.373 56.400 0.070 0.000 0.851 265 E CB 0.124 29.868 29.700 0.073 0.000 0.804 265 E HN 0.835 nan 8.360 nan 0.000 0.477 266 Q N 1.181 121.042 119.800 0.102 0.000 2.387 266 Q HA 0.479 4.819 4.340 -0.000 0.000 0.273 266 Q C -0.617 175.488 176.000 0.175 0.000 1.089 266 Q CA -1.006 54.865 55.803 0.113 0.000 0.824 266 Q CB 1.596 30.393 28.738 0.099 0.000 1.367 266 Q HN 0.043 nan 8.270 nan 0.000 0.443 267 L N 0.069 121.369 121.223 0.128 0.000 2.439 267 L HA 0.817 5.157 4.340 -0.000 0.000 0.259 267 L C -0.161 176.747 176.870 0.062 0.000 1.129 267 L CA -0.948 53.980 54.840 0.146 0.000 0.803 267 L CB 1.091 43.195 42.059 0.075 0.000 1.161 267 L HN 0.547 nan 8.230 nan 0.000 0.462 268 V N -2.158 117.750 119.914 -0.010 0.000 2.914 268 V HA 0.810 4.930 4.120 -0.000 0.000 0.314 268 V C -0.501 175.407 176.094 -0.310 0.000 1.084 268 V CA -0.624 61.498 62.300 -0.298 0.000 0.963 268 V CB 1.255 32.696 31.823 -0.637 0.000 1.025 268 V HN 1.054 nan 8.190 nan 0.000 0.432 269 c N 2.906 121.247 118.600 -0.431 0.000 2.712 269 c HA 0.799 5.369 4.570 -0.000 0.000 0.308 269 c C -0.819 173.047 174.090 -0.372 0.000 1.201 269 c CA -0.432 55.749 56.329 -0.246 0.000 1.554 269 c CB 1.654 44.092 42.510 -0.119 0.000 2.117 269 c HN 0.982 nan 8.230 nan 0.000 0.480 270 W N 0.896 122.221 121.300 0.041 0.000 2.882 270 W HA 0.408 5.068 4.660 -0.000 0.000 0.345 270 W C -0.426 176.102 176.519 0.016 0.000 1.125 270 W CA -0.488 56.870 57.345 0.023 0.000 1.167 270 W CB 1.090 30.562 29.460 0.020 0.000 1.431 270 W HN 0.667 nan 8.180 nan 0.000 0.543 271 Q N 1.144 121.089 119.800 0.241 0.000 2.395 271 Q HA 0.274 4.614 4.340 -0.000 0.000 0.271 271 Q C 0.403 176.486 176.000 0.138 0.000 1.026 271 Q CA 0.005 55.890 55.803 0.137 0.000 0.900 271 Q CB 0.579 29.377 28.738 0.100 0.000 1.266 271 Q HN 0.422 nan 8.270 nan 0.000 0.430 272 A N 1.587 124.463 122.820 0.093 0.000 2.592 272 A HA 0.210 4.530 4.320 -0.000 0.000 0.250 272 A C 1.337 178.971 177.584 0.083 0.000 1.017 272 A CA 0.902 52.988 52.037 0.082 0.000 0.794 272 A CB -0.939 18.089 19.000 0.047 0.000 0.917 272 A HN 1.079 nan 8.150 nan 0.000 0.515 273 G N 1.820 110.682 108.800 0.103 0.000 2.184 273 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 273 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 273 G C 0.891 175.833 174.900 0.070 0.000 0.975 273 G CA 1.401 46.560 45.100 0.099 0.000 0.642 273 G HN 2.238 nan 8.290 nan 0.000 0.536 274 T N -1.644 112.937 114.554 0.045 0.000 3.105 274 T HA 0.397 4.747 4.350 -0.000 0.000 0.253 274 T C 0.929 175.460 174.700 -0.282 0.000 1.047 274 T CA 0.908 62.986 62.100 -0.037 0.000 0.944 274 T CB 0.176 69.063 68.868 0.032 0.000 1.016 274 T HN 0.387 nan 8.240 nan 0.000 0.544 275 T N 5.948 120.258 114.554 -0.407 0.000 2.800 275 T HA 0.126 4.476 4.350 -0.000 0.000 0.283 275 T C -2.133 171.869 174.700 -1.164 0.000 0.999 275 T CA -0.435 60.987 62.100 -1.130 0.000 1.176 275 T CB 0.581 68.650 68.868 -1.331 0.000 0.973 275 T HN 0.277 nan 8.240 nan 0.000 0.519 276 P HA 0.138 nan 4.420 nan 0.000 0.220 276 P C 0.290 177.396 177.300 -0.323 0.000 1.806 276 P CA -0.431 62.323 63.100 -0.577 0.000 0.976 276 P CB -0.292 31.159 31.700 -0.414 0.000 1.952 277 W N 2.284 123.505 121.300 -0.131 0.000 2.304 277 W HA -0.314 4.346 4.660 0.000 0.000 0.315 277 W C 2.143 178.716 176.519 0.090 0.000 1.233 277 W CA 1.716 59.050 57.345 -0.019 0.000 1.261 277 W CB -1.672 27.765 29.460 -0.038 0.000 1.150 277 W HN 0.296 nan 8.180 nan 0.000 0.494 278 N N 1.643 120.492 118.700 0.248 0.000 2.348 278 N HA -0.217 4.523 4.740 -0.000 0.000 0.185 278 N C 1.423 176.989 175.510 0.094 0.000 1.019 278 N CA 2.079 55.211 53.050 0.135 0.000 0.880 278 N CB -1.072 37.414 38.487 -0.001 0.000 0.965 278 N HN 0.458 nan 8.380 nan 0.000 0.437 279 I N -4.127 116.476 120.570 0.055 0.000 2.928 279 I HA 0.197 4.367 4.170 -0.000 0.000 0.266 279 I C -0.345 175.733 176.117 -0.064 0.000 1.234 279 I CA -0.055 61.218 61.300 -0.046 0.000 1.483 279 I CB -0.253 37.657 38.000 -0.149 0.000 1.097 279 I HN -0.152 nan 8.210 nan 0.000 0.455 280 F N 3.768 123.814 119.950 0.159 0.000 2.384 280 F HA 0.510 5.037 4.527 -0.000 0.000 0.338 280 F C -1.934 174.021 175.800 0.258 0.000 1.103 280 F CA -2.576 55.578 58.000 0.256 0.000 1.157 280 F CB 0.439 39.602 39.000 0.272 0.000 1.167 280 F HN -0.118 nan 8.300 nan 0.000 0.529 281 P HA 0.217 nan 4.420 nan 0.000 0.279 281 P C -0.825 176.715 177.300 0.398 0.000 1.252 281 P CA -0.311 62.991 63.100 0.338 0.000 0.811 281 P CB 1.574 33.419 31.700 0.241 0.000 1.035 282 V N -0.359 119.712 119.914 0.262 0.000 2.904 282 V HA 0.497 4.617 4.120 -0.000 0.000 0.305 282 V C 0.112 176.320 176.094 0.191 0.000 1.067 282 V CA -0.545 61.900 62.300 0.242 0.000 1.044 282 V CB 0.404 32.315 31.823 0.147 0.000 1.050 282 V HN 0.310 nan 8.190 nan 0.000 0.475 283 I N 2.464 123.134 120.570 0.167 0.000 2.436 283 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 283 I C -0.200 175.924 176.117 0.012 0.000 1.010 283 I CA -0.186 61.151 61.300 0.061 0.000 1.098 283 I CB 2.050 40.060 38.000 0.017 0.000 1.266 283 I HN 0.709 nan 8.210 nan 0.000 0.434 284 S N 6.984 122.657 115.700 -0.045 0.000 2.473 284 S HA 0.640 5.110 4.470 -0.000 0.000 0.307 284 S C -0.491 174.007 174.600 -0.170 0.000 1.094 284 S CA -0.613 57.507 58.200 -0.133 0.000 1.070 284 S CB 1.526 64.634 63.200 -0.154 0.000 1.019 284 S HN 0.353 nan 8.310 nan 0.000 0.480 285 L N 3.652 124.703 121.223 -0.286 0.000 2.305 285 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 285 L C -1.337 175.277 176.870 -0.426 0.000 1.013 285 L CA -0.786 53.871 54.840 -0.304 0.000 0.819 285 L CB 0.804 42.663 42.059 -0.332 0.000 1.227 285 L HN 0.612 nan 8.230 nan 0.000 0.417 286 Y N 3.865 123.898 120.300 -0.446 0.000 2.313 286 Y HA 0.508 5.058 4.550 -0.000 0.000 0.332 286 Y C 0.128 175.724 175.900 -0.507 0.000 1.071 286 Y CA -0.326 57.484 58.100 -0.484 0.000 1.169 286 Y CB 1.181 39.403 38.460 -0.397 0.000 1.192 286 Y HN 0.361 nan 8.280 nan 0.000 0.487 287 L N 4.029 124.863 121.223 -0.649 0.000 2.342 287 L HA 0.500 4.839 4.340 -0.000 0.000 0.271 287 L C -0.002 176.629 176.870 -0.399 0.000 1.008 287 L CA -1.124 53.349 54.840 -0.610 0.000 0.818 287 L CB 1.807 43.293 42.059 -0.954 0.000 1.296 287 L HN 0.606 nan 8.230 nan 0.000 0.427 288 M N 1.393 120.915 119.600 -0.130 0.000 2.248 288 M HA 0.226 4.705 4.480 -0.000 0.000 0.345 288 M C 0.445 176.848 176.300 0.172 0.000 1.243 288 M CA 0.318 55.639 55.300 0.036 0.000 1.090 288 M CB 0.675 33.316 32.600 0.069 0.000 1.683 288 M HN 0.710 nan 8.290 nan 0.000 0.450 289 G N 3.275 112.235 108.800 0.266 0.000 2.557 289 G HA2 0.236 4.195 3.960 -0.000 0.000 0.292 289 G HA3 0.236 4.195 3.960 -0.000 0.000 0.292 289 G C 0.037 175.109 174.900 0.287 0.000 1.237 289 G CA -0.450 44.903 45.100 0.422 0.000 0.978 289 G HN 0.904 nan 8.290 nan 0.000 0.498 290 E N -1.358 119.000 120.200 0.263 0.000 2.230 290 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 290 E C 0.540 177.212 176.600 0.119 0.000 0.987 290 E CA 0.169 56.665 56.400 0.160 0.000 0.841 290 E CB 0.349 30.115 29.700 0.110 0.000 0.783 290 E HN 0.106 nan 8.360 nan 0.000 0.481 291 V N 2.390 122.386 119.914 0.137 0.000 2.546 291 V HA 0.033 4.153 4.120 -0.000 0.000 0.284 291 V C 0.468 176.627 176.094 0.108 0.000 1.050 291 V CA -0.256 62.108 62.300 0.105 0.000 0.981 291 V CB 1.448 33.336 31.823 0.108 0.000 0.990 291 V HN 0.089 nan 8.190 nan 0.000 0.474 292 T N 5.599 120.201 114.554 0.079 0.000 2.891 292 T HA -0.028 4.322 4.350 -0.000 0.000 0.296 292 T C 0.980 175.727 174.700 0.080 0.000 1.025 292 T CA 0.520 62.663 62.100 0.071 0.000 1.149 292 T CB -0.358 68.541 68.868 0.052 0.000 1.007 292 T HN 0.856 nan 8.240 nan 0.000 0.528 293 N N 1.373 120.121 118.700 0.080 0.000 2.741 293 N HA -0.163 4.576 4.740 -0.000 0.000 0.251 293 N C -0.184 175.392 175.510 0.109 0.000 1.112 293 N CA 0.931 54.030 53.050 0.081 0.000 0.750 293 N CB -0.737 37.788 38.487 0.064 0.000 1.119 293 N HN 0.753 nan 8.380 nan 0.000 0.561 294 Q N -0.188 119.696 119.800 0.140 0.000 2.365 294 Q HA 0.612 4.951 4.340 -0.000 0.000 0.269 294 Q C -0.452 175.689 176.000 0.235 0.000 1.061 294 Q CA -0.532 55.384 55.803 0.188 0.000 0.816 294 Q CB 1.700 30.564 28.738 0.209 0.000 1.325 294 Q HN 0.339 nan 8.270 nan 0.000 0.446 295 S N 1.366 117.230 115.700 0.275 0.000 2.704 295 S HA 0.866 5.336 4.470 -0.000 0.000 0.296 295 S C -0.883 173.946 174.600 0.382 0.000 1.138 295 S CA -0.728 57.639 58.200 0.278 0.000 0.875 295 S CB 1.213 64.528 63.200 0.192 0.000 1.151 295 S HN 0.545 nan 8.310 nan 0.000 0.500 296 F N -1.375 118.611 119.950 0.059 0.000 2.664 296 F HA 0.879 5.406 4.527 -0.000 0.000 0.317 296 F C -0.667 174.943 175.800 -0.317 0.000 1.108 296 F CA -1.334 56.551 58.000 -0.193 0.000 0.957 296 F CB 1.428 40.063 39.000 -0.608 0.000 1.365 296 F HN 0.933 nan 8.300 nan 0.000 0.475 297 R N 2.023 122.310 120.500 -0.355 0.000 2.750 297 R HA 0.829 5.169 4.340 -0.000 0.000 0.281 297 R C -1.490 174.520 176.300 -0.484 0.000 0.972 297 R CA -0.937 54.689 56.100 -0.790 0.000 0.912 297 R CB 2.508 31.929 30.300 -1.465 0.000 1.187 297 R HN 0.999 nan 8.270 nan 0.000 0.464 298 I N -0.692 119.537 120.570 -0.568 0.000 2.441 298 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 298 I C -1.087 174.886 176.117 -0.241 0.000 0.994 298 I CA -0.712 60.299 61.300 -0.482 0.000 1.144 298 I CB 2.488 39.855 38.000 -1.056 0.000 1.314 298 I HN 0.519 nan 8.210 nan 0.000 0.445 299 T N 7.391 121.966 114.554 0.036 0.000 2.812 299 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 299 T C -0.107 174.722 174.700 0.214 0.000 0.990 299 T CA -0.449 61.697 62.100 0.077 0.000 0.960 299 T CB 1.524 70.400 68.868 0.014 0.000 0.948 299 T HN 0.643 nan 8.240 nan 0.000 0.438 300 I N 0.611 121.294 120.570 0.189 0.000 2.910 300 I HA 0.739 4.909 4.170 -0.000 0.000 0.310 300 I C -0.922 175.288 176.117 0.154 0.000 1.043 300 I CA -1.433 59.955 61.300 0.146 0.000 1.053 300 I CB 1.340 39.456 38.000 0.193 0.000 1.242 300 I HN 0.392 nan 8.210 nan 0.000 0.452 301 L N 1.708 122.976 121.223 0.075 0.000 2.331 301 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 301 L C -1.630 175.121 176.870 -0.199 0.000 1.015 301 L CA -1.755 53.102 54.840 0.028 0.000 0.807 301 L CB 1.525 43.556 42.059 -0.047 0.000 1.293 301 L HN 0.405 nan 8.230 nan 0.000 0.451 302 P HA -0.141 nan 4.420 nan 0.000 0.222 302 P C 0.889 177.862 177.300 -0.545 0.000 1.147 302 P CA 1.083 63.545 63.100 -1.063 0.000 0.790 302 P CB 0.325 31.790 31.700 -0.391 0.000 0.780 303 Q N -0.451 119.064 119.800 -0.476 0.000 2.291 303 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 303 Q C 2.217 178.070 176.000 -0.246 0.000 0.976 303 Q CA 1.502 56.962 55.803 -0.572 0.000 0.875 303 Q CB -0.454 27.863 28.738 -0.701 0.000 0.927 303 Q HN 0.282 nan 8.270 nan 0.000 0.450 304 Q N -1.607 118.083 119.800 -0.184 0.000 2.134 304 Q HA -0.038 4.302 4.340 -0.000 0.000 0.195 304 Q C 1.310 177.327 176.000 0.028 0.000 0.958 304 Q CA 1.025 56.799 55.803 -0.048 0.000 0.840 304 Q CB -0.037 28.704 28.738 0.005 0.000 0.918 304 Q HN 0.687 nan 8.270 nan 0.000 0.467 305 Y N -1.438 118.875 120.300 0.022 0.000 2.490 305 Y HA 0.379 4.928 4.550 -0.000 0.000 0.281 305 Y C -0.168 175.735 175.900 0.005 0.000 1.174 305 Y CA -0.257 57.837 58.100 -0.010 0.000 1.295 305 Y CB -0.095 38.345 38.460 -0.032 0.000 1.062 305 Y HN -0.161 nan 8.280 nan 0.000 0.522 306 L N 3.210 124.419 121.223 -0.023 0.000 2.264 306 L HA 0.412 4.752 4.340 -0.000 0.000 0.287 306 L C 0.037 177.063 176.870 0.259 0.000 1.039 306 L CA -0.604 54.297 54.840 0.100 0.000 0.829 306 L CB 1.170 43.130 42.059 -0.164 0.000 1.211 306 L HN 0.119 nan 8.230 nan 0.000 0.427 307 R N 5.502 126.167 120.500 0.276 0.000 2.248 307 R HA 0.307 4.647 4.340 -0.000 0.000 0.328 307 R C -2.388 174.098 176.300 0.311 0.000 1.067 307 R CA -1.437 54.813 56.100 0.250 0.000 0.924 307 R CB 0.876 31.261 30.300 0.142 0.000 1.013 307 R HN 0.223 nan 8.270 nan 0.000 0.454 308 P HA -0.046 nan 4.420 nan 0.000 0.267 308 P C -1.126 176.173 177.300 -0.001 0.000 1.205 308 P CA -0.110 63.022 63.100 0.053 0.000 0.765 308 P CB 0.916 32.665 31.700 0.081 0.000 0.828 309 V N -0.151 119.720 119.914 -0.072 0.000 3.049 309 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 309 V C -0.369 175.694 176.094 -0.053 0.000 1.148 309 V CA -1.302 60.981 62.300 -0.029 0.000 0.990 309 V CB 2.185 34.013 31.823 0.008 0.000 1.039 309 V HN 0.176 nan 8.190 nan 0.000 0.430 310 E N 1.968 122.153 120.200 -0.025 0.000 2.366 310 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 310 E C -0.222 176.363 176.600 -0.025 0.000 1.051 310 E CA 0.022 56.409 56.400 -0.022 0.000 0.884 310 E CB 0.948 30.645 29.700 -0.006 0.000 1.006 310 E HN 0.903 nan 8.360 nan 0.000 0.417 311 D N 1.341 121.725 120.400 -0.027 0.000 2.354 311 D HA -0.000 4.640 4.640 -0.000 0.000 0.238 311 D C -0.649 175.642 176.300 -0.015 0.000 1.250 311 D CA -0.163 53.822 54.000 -0.025 0.000 0.911 311 D CB 0.724 41.510 40.800 -0.024 0.000 1.163 311 D HN 0.115 nan 8.370 nan 0.000 0.456 312 V N 2.052 121.957 119.914 -0.015 0.000 2.356 312 V HA 0.393 4.513 4.120 -0.000 0.000 0.258 312 V C 0.712 176.800 176.094 -0.009 0.000 1.065 312 V CA 0.104 62.398 62.300 -0.010 0.000 0.935 312 V CB -0.241 31.577 31.823 -0.008 0.000 1.061 312 V HN 0.803 nan 8.190 nan 0.000 0.484 313 A N 3.721 126.537 122.820 -0.007 0.000 2.578 313 A HA -0.157 4.163 4.320 -0.000 0.000 0.298 313 A C 0.735 178.316 177.584 -0.006 0.000 1.472 313 A CA 0.769 52.803 52.037 -0.005 0.000 0.734 313 A CB -2.235 16.763 19.000 -0.004 0.000 1.091 313 A HN 0.805 nan 8.150 nan 0.000 0.426 314 T N 0.977 115.527 114.554 -0.007 0.000 2.616 314 T HA 0.460 4.810 4.350 -0.000 0.000 0.327 314 T C 0.999 175.695 174.700 -0.005 0.000 1.049 314 T CA 0.501 62.597 62.100 -0.007 0.000 1.022 314 T CB 0.652 69.516 68.868 -0.006 0.000 1.009 314 T HN 2.000 nan 8.240 nan 0.000 0.535 315 S N -0.809 114.888 115.700 -0.006 0.000 2.709 315 S HA 0.457 4.927 4.470 -0.000 0.000 0.302 315 S C -0.073 174.527 174.600 -0.002 0.000 1.127 315 S CA -0.914 57.283 58.200 -0.003 0.000 0.905 315 S CB 1.885 65.082 63.200 -0.005 0.000 1.151 315 S HN 0.554 nan 8.310 nan 0.000 0.510 316 Q N 0.256 120.058 119.800 0.003 0.000 2.188 316 Q HA 0.307 4.647 4.340 -0.000 0.000 0.212 316 Q C -0.944 175.067 176.000 0.019 0.000 0.846 316 Q CA -0.183 55.624 55.803 0.007 0.000 0.989 316 Q CB 0.196 28.938 28.738 0.006 0.000 1.114 316 Q HN 0.613 nan 8.270 nan 0.000 0.488 317 D N 0.697 121.108 120.400 0.020 0.000 2.357 317 D HA 0.040 4.680 4.640 -0.000 0.000 0.242 317 D C -0.577 175.745 176.300 0.036 0.000 1.153 317 D CA 0.338 54.362 54.000 0.042 0.000 0.918 317 D CB 0.691 41.507 40.800 0.025 0.000 1.181 317 D HN -0.028 nan 8.370 nan 0.000 0.435 318 D N 0.427 120.880 120.400 0.088 0.000 2.373 318 D HA 0.267 4.907 4.640 -0.000 0.000 0.227 318 D C -0.506 175.768 176.300 -0.044 0.000 1.091 318 D CA -0.218 53.802 54.000 0.034 0.000 0.840 318 D CB 0.595 41.516 40.800 0.201 0.000 1.060 318 D HN 0.169 nan 8.370 nan 0.000 0.502 319 c N 2.664 121.071 118.600 -0.321 0.000 2.529 319 c HA 0.728 5.298 4.570 -0.000 0.000 0.329 319 c C -0.614 173.089 174.090 -0.644 0.000 1.194 319 c CA -0.735 55.425 56.329 -0.283 0.000 1.779 319 c CB 0.228 42.664 42.510 -0.123 0.000 2.322 319 c HN 0.551 nan 8.230 nan 0.000 0.500 320 Y N -0.509 119.878 120.300 0.145 0.000 2.638 320 Y HA 0.565 5.115 4.550 -0.000 0.000 0.335 320 Y C -0.154 175.874 175.900 0.215 0.000 1.155 320 Y CA -1.034 57.177 58.100 0.184 0.000 1.046 320 Y CB 1.198 39.800 38.460 0.236 0.000 1.303 320 Y HN 0.452 nan 8.280 nan 0.000 0.460 321 K N 0.780 121.398 120.400 0.364 0.000 2.328 321 K HA 0.439 4.759 4.320 -0.000 0.000 0.246 321 K C -1.641 175.087 176.600 0.213 0.000 0.955 321 K CA -0.998 55.447 56.287 0.263 0.000 0.817 321 K CB 2.145 34.729 32.500 0.140 0.000 1.208 321 K HN 0.541 nan 8.250 nan 0.000 0.432 322 F N 1.901 121.670 119.950 -0.303 0.000 2.466 322 F HA 0.198 4.726 4.527 0.000 0.000 0.363 322 F C 0.379 176.127 175.800 -0.086 0.000 1.109 322 F CA -0.524 57.245 58.000 -0.386 0.000 1.161 322 F CB 0.497 38.842 39.000 -1.093 0.000 1.117 322 F HN 0.598 nan 8.300 nan 0.000 0.539 323 A N 8.105 130.782 122.820 -0.238 0.000 2.734 323 A HA 0.403 4.723 4.320 -0.000 0.000 0.279 323 A C 0.036 177.427 177.584 -0.322 0.000 1.386 323 A CA -0.209 51.715 52.037 -0.190 0.000 0.987 323 A CB -1.191 17.796 19.000 -0.022 0.000 1.041 323 A HN 0.633 nan 8.150 nan 0.000 0.569 324 I N 0.885 121.044 120.570 -0.684 0.000 2.465 324 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 324 I C -0.029 176.026 176.117 -0.104 0.000 1.014 324 I CA -0.399 60.642 61.300 -0.432 0.000 1.093 324 I CB 2.352 39.994 38.000 -0.598 0.000 1.267 324 I HN 0.317 nan 8.210 nan 0.000 0.431 325 S N 4.178 119.837 115.700 -0.067 0.000 2.638 325 S HA 0.433 4.903 4.470 -0.000 0.000 0.274 325 S C -0.900 173.338 174.600 -0.604 0.000 1.157 325 S CA -0.904 57.073 58.200 -0.371 0.000 0.826 325 S CB 1.934 64.985 63.200 -0.247 0.000 1.139 325 S HN 0.673 nan 8.310 nan 0.000 0.474 326 Q N 0.526 119.700 119.800 -1.043 0.000 2.417 326 Q HA 0.575 4.915 4.340 -0.000 0.000 0.241 326 Q C -0.572 175.270 176.000 -0.263 0.000 1.008 326 Q CA -0.205 55.217 55.803 -0.635 0.000 0.901 326 Q CB 0.864 29.224 28.738 -0.629 0.000 1.259 326 Q HN 0.754 nan 8.270 nan 0.000 0.489 327 S N 0.430 116.046 115.700 -0.139 0.000 2.549 327 S HA 0.394 4.864 4.470 -0.000 0.000 0.280 327 S C -0.446 174.102 174.600 -0.086 0.000 1.109 327 S CA -0.176 57.963 58.200 -0.102 0.000 0.905 327 S CB 1.651 64.799 63.200 -0.087 0.000 1.081 327 S HN 0.736 nan 8.310 nan 0.000 0.477 328 S N 0.925 116.570 115.700 -0.093 0.000 2.650 328 S HA 0.178 4.647 4.470 -0.000 0.000 0.240 328 S C 0.587 175.097 174.600 -0.151 0.000 1.007 328 S CA 0.365 58.504 58.200 -0.101 0.000 0.984 328 S CB -0.129 63.032 63.200 -0.065 0.000 0.910 328 S HN 0.920 nan 8.310 nan 0.000 0.509 329 T N -1.993 112.467 114.554 -0.156 0.000 3.442 329 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 329 T C 0.775 175.347 174.700 -0.213 0.000 1.007 329 T CA 0.026 62.015 62.100 -0.184 0.000 0.962 329 T CB 0.061 68.842 68.868 -0.145 0.000 1.187 329 T HN 1.316 nan 8.240 nan 0.000 0.490 330 G N 1.078 109.753 108.800 -0.209 0.000 2.655 330 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.680 330 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.680 330 G C -0.454 174.387 174.900 -0.098 0.000 1.302 330 G CA -0.662 44.340 45.100 -0.162 0.000 0.872 330 G HN 0.492 nan 8.290 nan 0.000 0.540 331 T N 0.039 114.563 114.554 -0.051 0.000 2.901 331 T HA 0.476 4.826 4.350 -0.000 0.000 0.301 331 T C 0.414 175.085 174.700 -0.049 0.000 1.012 331 T CA 0.213 62.297 62.100 -0.025 0.000 1.135 331 T CB 1.270 70.143 68.868 0.008 0.000 0.936 331 T HN 1.131 nan 8.240 nan 0.000 0.539 332 V N 5.038 124.931 119.914 -0.036 0.000 2.407 332 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 332 V C -0.001 176.099 176.094 0.010 0.000 1.018 332 V CA -0.697 61.587 62.300 -0.026 0.000 0.842 332 V CB 1.422 33.225 31.823 -0.034 0.000 0.996 332 V HN 0.894 nan 8.190 nan 0.000 0.426 333 M N 4.649 124.273 119.600 0.040 0.000 2.497 333 M HA 0.379 4.859 4.480 -0.000 0.000 0.336 333 M C 0.959 177.318 176.300 0.098 0.000 1.378 333 M CA 0.165 55.507 55.300 0.069 0.000 1.375 333 M CB 0.502 33.157 32.600 0.090 0.000 1.337 333 M HN 0.808 nan 8.290 nan 0.000 0.461 334 G N 0.954 109.801 108.800 0.078 0.000 2.510 334 G HA2 0.489 4.449 3.960 -0.000 0.000 0.280 334 G HA3 0.489 4.449 3.960 -0.000 0.000 0.280 334 G C 0.888 175.851 174.900 0.104 0.000 1.386 334 G CA -0.035 45.114 45.100 0.083 0.000 1.047 334 G HN 0.717 nan 8.290 nan 0.000 0.527 335 A N -1.093 121.789 122.820 0.104 0.000 1.948 335 A HA -0.076 4.243 4.320 -0.000 0.000 0.220 335 A C 2.583 180.234 177.584 0.112 0.000 1.177 335 A CA 3.119 55.228 52.037 0.120 0.000 0.636 335 A CB -0.990 18.132 19.000 0.204 0.000 0.815 335 A HN 1.359 nan 8.150 nan 0.000 0.449 336 V N -2.460 117.516 119.914 0.103 0.000 2.515 336 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 336 V C 2.080 178.240 176.094 0.110 0.000 1.058 336 V CA 1.692 64.050 62.300 0.096 0.000 1.064 336 V CB -0.717 31.158 31.823 0.087 0.000 0.675 336 V HN 0.460 nan 8.190 nan 0.000 0.461 337 I N -0.290 120.365 120.570 0.143 0.000 2.333 337 I HA -0.083 4.087 4.170 -0.000 0.000 0.246 337 I C 2.703 179.008 176.117 0.314 0.000 1.106 337 I CA 1.841 63.279 61.300 0.231 0.000 1.411 337 I CB -0.401 37.724 38.000 0.208 0.000 1.082 337 I HN 0.334 nan 8.210 nan 0.000 0.420 338 M N 0.077 119.819 119.600 0.236 0.000 2.279 338 M HA -0.205 4.275 4.480 -0.000 0.000 0.264 338 M C 1.784 178.144 176.300 0.100 0.000 1.062 338 M CA 1.558 56.994 55.300 0.226 0.000 1.099 338 M CB -0.478 32.199 32.600 0.128 0.000 1.394 338 M HN 0.179 nan 8.290 nan 0.000 0.426 339 E N -0.030 120.184 120.200 0.022 0.000 2.333 339 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 339 E C 1.944 178.469 176.600 -0.125 0.000 1.007 339 E CA 0.765 57.138 56.400 -0.045 0.000 0.845 339 E CB -0.162 29.533 29.700 -0.009 0.000 0.766 339 E HN 0.618 nan 8.360 nan 0.000 0.507 340 G N -0.120 108.489 108.800 -0.320 0.000 2.683 340 G HA2 0.053 4.013 3.960 -0.000 0.000 0.213 340 G HA3 0.053 4.013 3.960 -0.000 0.000 0.213 340 G C 0.189 174.379 174.900 -1.183 0.000 1.142 340 G CA 0.018 44.603 45.100 -0.858 0.000 0.793 340 G HN 0.007 nan 8.290 nan 0.000 0.534 341 F N -2.410 117.577 119.950 0.063 0.000 2.629 341 F HA 0.509 5.035 4.527 -0.000 0.000 0.316 341 F C -0.970 174.894 175.800 0.105 0.000 1.081 341 F CA -1.865 56.188 58.000 0.088 0.000 0.954 341 F CB 1.311 40.409 39.000 0.162 0.000 1.337 341 F HN -0.119 nan 8.300 nan 0.000 0.474 342 Y N 2.003 122.378 120.300 0.125 0.000 2.341 342 Y HA 0.654 5.204 4.550 -0.000 0.000 0.340 342 Y C -1.001 174.794 175.900 -0.176 0.000 0.997 342 Y CA -1.576 56.509 58.100 -0.025 0.000 1.149 342 Y CB 0.829 39.261 38.460 -0.047 0.000 1.171 342 Y HN 0.312 nan 8.280 nan 0.000 0.494 343 V N 7.492 127.119 119.914 -0.478 0.000 2.357 343 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 343 V C -0.642 174.906 176.094 -0.911 0.000 1.018 343 V CA -1.015 60.809 62.300 -0.793 0.000 0.841 343 V CB 1.325 32.772 31.823 -0.627 0.000 0.991 343 V HN 0.551 nan 8.190 nan 0.000 0.437 344 V N 5.746 125.051 119.914 -1.016 0.000 2.333 344 V HA 0.398 4.518 4.120 -0.000 0.000 0.274 344 V C -0.342 175.273 176.094 -0.797 0.000 1.028 344 V CA -0.264 61.575 62.300 -0.768 0.000 0.851 344 V CB 0.882 32.365 31.823 -0.565 0.000 1.000 344 V HN 0.711 nan 8.190 nan 0.000 0.456 345 F N 3.012 122.462 119.950 -0.834 0.000 2.451 345 F HA 0.271 4.798 4.527 -0.000 0.000 0.356 345 F C 0.815 176.259 175.800 -0.594 0.000 1.178 345 F CA -0.392 57.056 58.000 -0.921 0.000 1.210 345 F CB 0.442 38.353 39.000 -1.814 0.000 1.504 345 F HN 0.424 nan 8.300 nan 0.000 0.598 346 D N 3.153 123.431 120.400 -0.203 0.000 2.517 346 D HA 0.112 4.751 4.640 -0.000 0.000 0.220 346 D C 1.345 177.665 176.300 0.034 0.000 1.158 346 D CA 0.048 54.005 54.000 -0.072 0.000 0.992 346 D CB 0.325 41.087 40.800 -0.064 0.000 1.058 346 D HN 0.445 nan 8.370 nan 0.000 0.516 347 R N 1.809 122.369 120.500 0.100 0.000 2.092 347 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 347 R C 2.123 178.537 176.300 0.190 0.000 1.119 347 R CA 1.369 57.621 56.100 0.254 0.000 0.970 347 R CB -0.032 30.470 30.300 0.336 0.000 0.864 347 R HN 0.376 nan 8.270 nan 0.000 0.440 348 A N 1.234 124.134 122.820 0.133 0.000 1.940 348 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 348 A C 1.707 179.319 177.584 0.046 0.000 1.176 348 A CA 1.337 53.429 52.037 0.092 0.000 0.631 348 A CB -0.209 18.835 19.000 0.072 0.000 0.814 348 A HN 0.225 nan 8.150 nan 0.000 0.446 349 R N -1.451 119.056 120.500 0.012 0.000 2.507 349 R HA 0.208 4.548 4.340 -0.000 0.000 0.298 349 R C -0.042 176.257 176.300 -0.002 0.000 0.999 349 R CA 0.148 56.232 56.100 -0.028 0.000 1.082 349 R CB 0.042 30.274 30.300 -0.112 0.000 1.246 349 R HN 0.487 nan 8.270 nan 0.000 0.553 350 K N 2.186 122.620 120.400 0.056 0.000 3.490 350 K HA -0.245 4.074 4.320 -0.000 0.000 0.273 350 K C -1.037 175.618 176.600 0.093 0.000 0.916 350 K CA 0.846 57.189 56.287 0.092 0.000 0.718 350 K CB -0.624 31.909 32.500 0.056 0.000 1.477 350 K HN 0.467 nan 8.250 nan 0.000 0.452 351 R N -0.026 120.526 120.500 0.086 0.000 2.710 351 R HA 0.630 4.969 4.340 -0.000 0.000 0.270 351 R C -0.991 175.360 176.300 0.085 0.000 1.021 351 R CA -1.164 55.000 56.100 0.108 0.000 0.889 351 R CB 1.099 31.434 30.300 0.059 0.000 1.243 351 R HN 0.076 nan 8.270 nan 0.000 0.464 352 I N 0.903 121.529 120.570 0.093 0.000 2.465 352 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 352 I C 0.007 176.011 176.117 -0.189 0.000 1.014 352 I CA -0.834 60.340 61.300 -0.211 0.000 1.093 352 I CB 2.389 40.181 38.000 -0.346 0.000 1.267 352 I HN 0.867 nan 8.210 nan 0.000 0.431 353 G N 5.117 113.572 108.800 -0.575 0.000 2.400 353 G HA2 0.731 4.691 3.960 -0.000 0.000 0.333 353 G HA3 0.731 4.691 3.960 -0.000 0.000 0.333 353 G C -1.342 172.967 174.900 -0.985 0.000 1.143 353 G CA -0.247 44.269 45.100 -0.974 0.000 0.914 353 G HN 0.317 nan 8.290 nan 0.000 0.480 354 F N 0.591 120.217 119.950 -0.540 0.000 2.529 354 F HA 0.712 5.239 4.527 -0.000 0.000 0.320 354 F C 0.407 176.057 175.800 -0.250 0.000 1.118 354 F CA -0.626 57.171 58.000 -0.338 0.000 0.915 354 F CB 2.656 41.496 39.000 -0.265 0.000 1.161 354 F HN 0.696 nan 8.300 nan 0.000 0.445 355 A N 1.853 124.694 122.820 0.036 0.000 2.498 355 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 355 A C -1.219 176.572 177.584 0.345 0.000 1.075 355 A CA -0.872 51.241 52.037 0.126 0.000 0.714 355 A CB 1.218 20.149 19.000 -0.114 0.000 1.299 355 A HN 0.467 nan 8.150 nan 0.000 0.407 356 V N 1.770 121.875 119.914 0.317 0.000 2.557 356 V HA 0.164 4.284 4.120 -0.000 0.000 0.301 356 V C 1.205 177.409 176.094 0.183 0.000 1.026 356 V CA 0.484 62.898 62.300 0.190 0.000 1.137 356 V CB 1.039 32.907 31.823 0.076 0.000 0.917 356 V HN 0.913 nan 8.190 nan 0.000 0.484 357 S N 4.140 119.892 115.700 0.087 0.000 2.548 357 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 357 S C 1.287 176.010 174.600 0.205 0.000 1.315 357 S CA -0.158 58.135 58.200 0.155 0.000 1.050 357 S CB 1.240 64.491 63.200 0.086 0.000 0.918 357 S HN 0.992 nan 8.310 nan 0.000 0.497 358 A N 3.273 126.154 122.820 0.101 0.000 2.172 358 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 358 A C 1.792 179.389 177.584 0.023 0.000 1.154 358 A CA 1.205 53.270 52.037 0.047 0.000 0.701 358 A CB -1.046 17.937 19.000 -0.028 0.000 0.789 358 A HN 1.234 nan 8.150 nan 0.000 0.465 359 c N -0.695 117.923 118.600 0.030 0.000 2.863 359 c HA 0.397 4.967 4.570 -0.000 0.000 0.284 359 c C 0.727 174.806 174.090 -0.018 0.000 1.426 359 c CA -0.422 55.897 56.329 -0.016 0.000 1.782 359 c CB -1.938 40.558 42.510 -0.025 0.000 2.554 359 c HN 0.645 nan 8.230 nan 0.000 0.566 360 H N 0.302 119.343 119.070 -0.048 0.000 2.629 360 H HA 0.552 5.108 4.556 -0.000 0.000 0.357 360 H C -0.710 174.601 175.328 -0.027 0.000 1.121 360 H CA -0.280 55.718 56.048 -0.082 0.000 1.406 360 H CB 0.958 30.621 29.762 -0.166 0.000 1.456 360 H HN 0.159 nan 8.280 nan 0.000 0.579 361 V N 5.784 125.614 119.914 -0.141 0.000 2.583 361 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 361 V C 0.654 176.617 176.094 -0.217 0.000 1.051 361 V CA -0.003 62.148 62.300 -0.249 0.000 1.010 361 V CB 0.373 32.068 31.823 -0.212 0.000 0.988 361 V HN 1.056 nan 8.190 nan 0.000 0.478 362 H N 2.374 121.233 119.070 -0.352 0.000 2.984 362 H HA 0.661 5.216 4.556 -0.000 0.000 0.277 362 H C -1.531 173.614 175.328 -0.304 0.000 1.502 362 H CA -0.835 55.036 56.048 -0.295 0.000 1.195 362 H CB 1.739 31.393 29.762 -0.181 0.000 1.866 362 H HN 0.635 nan 8.280 nan 0.000 0.594 363 D N -1.262 119.086 120.400 -0.087 0.000 2.727 363 D HA 0.085 4.725 4.640 -0.000 0.000 0.264 363 D C 1.045 177.323 176.300 -0.037 0.000 1.101 363 D CA -0.566 53.349 54.000 -0.143 0.000 1.122 363 D CB 0.862 41.621 40.800 -0.068 0.000 1.390 363 D HN 0.609 nan 8.370 nan 0.000 0.606 364 E N -0.219 119.813 120.200 -0.280 0.000 2.418 364 E HA -0.083 4.267 4.350 -0.000 0.000 0.197 364 E C 0.888 177.210 176.600 -0.464 0.000 1.026 364 E CA 0.812 56.961 56.400 -0.419 0.000 0.862 364 E CB -0.446 28.873 29.700 -0.636 0.000 0.799 364 E HN 0.562 nan 8.360 nan 0.000 0.518 365 F N 0.805 120.795 119.950 0.065 0.000 2.622 365 F HA 0.325 4.852 4.527 -0.000 0.000 0.288 365 F C 1.357 177.186 175.800 0.048 0.000 1.120 365 F CA -0.118 57.914 58.000 0.054 0.000 1.423 365 F CB 0.460 39.494 39.000 0.058 0.000 1.127 365 F HN -0.217 nan 8.300 nan 0.000 0.588 366 R N -0.914 119.703 120.500 0.195 0.000 2.774 366 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 366 R C -1.033 175.305 176.300 0.064 0.000 1.000 366 R CA -0.632 55.543 56.100 0.125 0.000 0.906 366 R CB 2.160 32.544 30.300 0.141 0.000 1.227 366 R HN -0.170 nan 8.270 nan 0.000 0.468 367 T N -0.434 114.133 114.554 0.021 0.000 2.864 367 T HA 0.654 5.003 4.350 -0.000 0.000 0.299 367 T C -0.935 173.757 174.700 -0.013 0.000 1.166 367 T CA -0.375 61.729 62.100 0.007 0.000 1.007 367 T CB 1.649 70.442 68.868 -0.124 0.000 1.219 367 T HN 0.679 nan 8.240 nan 0.000 0.506 368 A N 1.386 124.108 122.820 -0.164 0.000 2.386 368 A HA 0.784 5.104 4.320 -0.000 0.000 0.246 368 A C 0.386 177.875 177.584 -0.158 0.000 1.089 368 A CA 0.199 52.053 52.037 -0.306 0.000 0.790 368 A CB -0.375 18.126 19.000 -0.832 0.000 1.042 368 A HN 1.527 nan 8.150 nan 0.000 0.497 369 A N -0.321 122.521 122.820 0.037 0.000 2.587 369 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 369 A C -1.332 176.339 177.584 0.145 0.000 1.087 369 A CA -0.400 51.682 52.037 0.075 0.000 0.692 369 A CB 1.443 20.458 19.000 0.026 0.000 1.291 369 A HN 1.463 nan 8.150 nan 0.000 0.407 370 V N 1.612 121.577 119.914 0.084 0.000 2.488 370 V HA 0.531 4.651 4.120 -0.000 0.000 0.293 370 V C -0.693 175.330 176.094 -0.118 0.000 1.027 370 V CA -0.332 61.967 62.300 -0.002 0.000 0.862 370 V CB 1.150 33.036 31.823 0.104 0.000 1.008 370 V HN 0.960 nan 8.190 nan 0.000 0.428 371 E N 2.504 122.544 120.200 -0.267 0.000 2.367 371 E HA 0.895 5.245 4.350 -0.000 0.000 0.273 371 E C -0.069 176.140 176.600 -0.651 0.000 0.903 371 E CA -0.839 55.355 56.400 -0.343 0.000 0.764 371 E CB 3.076 32.721 29.700 -0.092 0.000 1.252 371 E HN 0.862 nan 8.360 nan 0.000 0.446 372 G N 1.095 109.361 108.800 -0.890 0.000 2.430 372 G HA2 0.426 4.386 3.960 -0.000 0.000 0.300 372 G HA3 0.426 4.386 3.960 -0.000 0.000 0.300 372 G C -2.979 171.553 174.900 -0.613 0.000 1.330 372 G CA -0.756 43.660 45.100 -1.142 0.000 0.813 372 G HN 0.394 nan 8.290 nan 0.000 0.487 373 P HA 0.744 nan 4.420 nan 0.000 0.285 373 P C -1.554 175.411 177.300 -0.557 0.000 1.269 373 P CA -0.495 62.430 63.100 -0.292 0.000 0.844 373 P CB 1.507 33.281 31.700 0.124 0.000 1.094 374 F N -0.728 119.252 119.950 0.051 0.000 2.532 374 F HA 0.291 4.818 4.527 -0.000 0.000 0.321 374 F C 0.292 176.134 175.800 0.069 0.000 1.089 374 F CA -1.105 56.936 58.000 0.068 0.000 0.926 374 F CB 1.919 40.989 39.000 0.118 0.000 1.168 374 F HN -0.057 nan 8.300 nan 0.000 0.459 375 V N 2.260 122.300 119.914 0.209 0.000 2.470 375 V HA 0.341 4.461 4.120 -0.000 0.000 0.276 375 V C -0.214 175.954 176.094 0.124 0.000 1.040 375 V CA 0.084 62.467 62.300 0.138 0.000 1.008 375 V CB 0.698 32.575 31.823 0.091 0.000 0.990 375 V HN 0.826 nan 8.190 nan 0.000 0.477 376 T N 6.506 121.122 114.554 0.104 0.000 2.937 376 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 376 T C -0.428 174.302 174.700 0.049 0.000 0.991 376 T CA -0.503 61.635 62.100 0.063 0.000 0.990 376 T CB 1.164 70.071 68.868 0.064 0.000 0.991 376 T HN 0.313 nan 8.240 nan 0.000 0.440 377 L N 1.740 122.980 121.223 0.029 0.000 2.416 377 L HA 0.469 4.809 4.340 -0.000 0.000 0.262 377 L C 0.214 177.097 176.870 0.021 0.000 1.093 377 L CA -0.951 53.905 54.840 0.026 0.000 0.801 377 L CB 0.383 42.453 42.059 0.018 0.000 1.191 377 L HN 0.676 nan 8.230 nan 0.000 0.459 378 D N 1.216 121.629 120.400 0.022 0.000 2.692 378 D HA -0.227 4.413 4.640 -0.000 0.000 0.233 378 D C 1.081 177.395 176.300 0.024 0.000 1.172 378 D CA 0.780 54.791 54.000 0.019 0.000 0.636 378 D CB -0.407 40.398 40.800 0.009 0.000 1.028 378 D HN 0.582 nan 8.370 nan 0.000 0.419 379 M N -0.418 119.203 119.600 0.035 0.000 2.229 379 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 379 M C 1.970 178.298 176.300 0.047 0.000 1.063 379 M CA 1.087 56.412 55.300 0.042 0.000 1.114 379 M CB 0.004 32.636 32.600 0.053 0.000 1.387 379 M HN -0.047 nan 8.290 nan 0.000 0.420 380 E N 0.662 120.888 120.200 0.044 0.000 2.204 380 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 380 E C 1.292 177.917 176.600 0.040 0.000 0.990 380 E CA 1.139 57.565 56.400 0.044 0.000 0.821 380 E CB -0.470 29.250 29.700 0.034 0.000 0.750 380 E HN 0.486 nan 8.360 nan 0.000 0.477 381 D N -0.081 120.338 120.400 0.031 0.000 2.218 381 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 381 D C 1.611 177.933 176.300 0.038 0.000 0.976 381 D CA 0.589 54.604 54.000 0.025 0.000 0.853 381 D CB -0.263 40.545 40.800 0.012 0.000 0.939 381 D HN 0.198 nan 8.370 nan 0.000 0.481 382 c N 0.414 119.044 118.600 0.049 0.000 2.456 382 c HA 0.198 4.768 4.570 -0.000 0.000 0.279 382 c C 1.602 175.756 174.090 0.106 0.000 1.427 382 c CA -0.145 56.224 56.329 0.066 0.000 1.778 382 c CB -1.221 41.334 42.510 0.075 0.000 1.842 382 c HN 0.230 nan 8.230 nan 0.000 0.531 383 G N -0.900 107.962 108.800 0.105 0.000 2.432 383 G HA2 0.376 4.335 3.960 -0.000 0.000 0.257 383 G HA3 0.376 4.335 3.960 -0.000 0.000 0.257 383 G C -0.917 174.090 174.900 0.179 0.000 1.238 383 G CA 0.023 45.208 45.100 0.141 0.000 0.838 383 G HN 0.430 nan 8.290 nan 0.000 0.547 384 Y N 2.601 122.963 120.300 0.103 0.000 2.310 384 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 384 Y C 0.227 176.187 175.900 0.099 0.000 1.151 384 Y CA -0.924 57.246 58.100 0.116 0.000 1.195 384 Y CB 0.993 39.568 38.460 0.192 0.000 1.210 384 Y HN 0.485 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.289 118.700 -0.685 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.747 53.050 -0.505 0.000 0.885 385 N CB 0.000 38.320 38.487 -0.278 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667