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 1m4h_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 0.000 176.648 176.600 0.081 0.000 1.382 1 E CA 0.000 56.441 56.400 0.068 0.000 0.976 1 E CB 0.000 29.749 29.700 0.081 0.000 0.812 2 M N 1.126 120.764 119.600 0.064 0.000 2.492 2 M HA 0.210 4.690 4.480 0.000 0.000 0.255 2 M C 0.538 176.857 176.300 0.032 0.000 1.139 2 M CA 0.193 55.535 55.300 0.069 0.000 1.096 2 M CB 1.120 33.770 32.600 0.084 0.000 1.360 2 M HN -0.177 nan 8.290 nan 0.000 0.480 3 V N 2.884 122.804 119.914 0.010 0.000 2.673 3 V HA -0.077 4.043 4.120 0.000 0.000 0.303 3 V C 0.083 176.152 176.094 -0.041 0.000 1.046 3 V CA 0.563 62.854 62.300 -0.014 0.000 1.126 3 V CB 0.218 32.027 31.823 -0.023 0.000 0.934 3 V HN 0.538 nan 8.190 nan 0.000 0.487 4 D N 3.029 123.402 120.400 -0.045 0.000 2.835 4 D HA -0.158 4.482 4.640 0.000 0.000 0.230 4 D C 0.672 176.917 176.300 -0.092 0.000 1.130 4 D CA 1.198 55.160 54.000 -0.064 0.000 0.738 4 D CB -1.119 39.639 40.800 -0.070 0.000 1.090 4 D HN 0.937 nan 8.370 nan 0.000 0.433 5 N N -0.044 118.618 118.700 -0.063 0.000 2.268 5 N HA 0.062 4.802 4.740 0.000 0.000 0.204 5 N C 0.186 175.673 175.510 -0.037 0.000 1.124 5 N CA 0.034 53.050 53.050 -0.056 0.000 0.838 5 N CB 0.295 38.802 38.487 0.033 0.000 0.994 5 N HN 0.344 nan 8.380 nan 0.000 0.489 6 L N -0.026 121.159 121.223 -0.063 0.000 2.333 6 L HA 0.589 4.929 4.340 0.000 0.000 0.269 6 L C 0.112 176.886 176.870 -0.160 0.000 1.010 6 L CA -0.909 53.873 54.840 -0.097 0.000 0.818 6 L CB 2.027 44.065 42.059 -0.034 0.000 1.306 6 L HN -0.038 nan 8.230 nan 0.000 0.430 7 R N 0.264 120.522 120.500 -0.404 0.000 2.836 7 R HA 0.842 5.182 4.340 0.000 0.000 0.269 7 R C -0.481 175.483 176.300 -0.559 0.000 1.010 7 R CA -0.538 55.287 56.100 -0.459 0.000 0.930 7 R CB 2.391 32.365 30.300 -0.543 0.000 1.218 7 R HN 0.866 nan 8.270 nan 0.000 0.473 8 G N 0.900 109.510 108.800 -0.316 0.000 2.298 8 G HA2 0.015 3.975 3.960 0.000 0.000 0.309 8 G HA3 0.015 3.975 3.960 0.000 0.000 0.309 8 G C -1.793 172.736 174.900 -0.617 0.000 1.279 8 G CA -0.559 44.327 45.100 -0.357 0.000 1.042 8 G HN 0.683 nan 8.290 nan 0.000 0.480 9 K N -2.267 117.609 120.400 -0.872 0.000 2.607 9 K HA 0.684 5.004 4.320 0.000 0.000 0.287 9 K C 1.240 177.524 176.600 -0.527 0.000 0.996 9 K CA 0.066 55.947 56.287 -0.676 0.000 0.876 9 K CB 1.210 33.563 32.500 -0.245 0.000 1.496 9 K HN 1.353 nan 8.250 nan 0.000 0.415 10 S N 0.063 115.700 115.700 -0.104 0.000 2.387 10 S HA -0.180 4.290 4.470 0.000 0.000 0.230 10 S C 1.839 176.448 174.600 0.014 0.000 1.035 10 S CA 1.527 59.772 58.200 0.076 0.000 1.014 10 S CB -0.957 62.324 63.200 0.135 0.000 0.836 10 S HN 0.825 nan 8.310 nan 0.000 0.466 11 G N 0.386 109.176 108.800 -0.018 0.000 2.484 11 G HA2 0.043 4.003 3.960 0.000 0.000 0.218 11 G HA3 0.043 4.003 3.960 0.000 0.000 0.218 11 G C 1.394 176.295 174.900 0.002 0.000 1.130 11 G CA 0.426 45.524 45.100 -0.004 0.000 0.784 11 G HN 0.661 nan 8.290 nan 0.000 0.543 12 Q N -0.753 119.042 119.800 -0.008 0.000 2.164 12 Q HA 0.376 4.716 4.340 0.000 0.000 0.226 12 Q C 0.735 176.871 176.000 0.227 0.000 0.813 12 Q CA 0.157 56.008 55.803 0.080 0.000 0.978 12 Q CB 1.810 30.567 28.738 0.032 0.000 1.149 12 Q HN 0.423 nan 8.270 nan 0.000 0.489 13 G N 0.900 109.717 108.800 0.029 0.000 2.690 13 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 13 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 13 G C -1.365 173.448 174.900 -0.146 0.000 1.277 13 G CA -0.952 44.138 45.100 -0.017 0.000 0.799 13 G HN 0.135 nan 8.290 nan 0.000 0.613 14 Y N 0.284 120.569 120.300 -0.025 0.000 2.360 14 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 14 Y C 0.725 176.588 175.900 -0.060 0.000 1.039 14 Y CA -0.113 57.952 58.100 -0.058 0.000 1.109 14 Y CB 1.820 40.229 38.460 -0.085 0.000 1.201 14 Y HN 0.819 nan 8.280 nan 0.000 0.458 15 Y N 0.218 120.548 120.300 0.050 0.000 2.605 15 Y HA 0.834 5.384 4.550 -0.000 0.000 0.343 15 Y C -1.775 174.145 175.900 0.033 0.000 1.036 15 Y CA -1.689 56.403 58.100 -0.014 0.000 1.065 15 Y CB 0.997 39.464 38.460 0.012 0.000 1.288 15 Y HN 0.419 nan 8.280 nan 0.000 0.481 16 V N 1.347 121.378 119.914 0.196 0.000 2.914 16 V HA 0.423 4.543 4.120 0.000 0.000 0.314 16 V C -0.757 175.456 176.094 0.197 0.000 1.084 16 V CA -0.843 61.534 62.300 0.128 0.000 0.963 16 V CB 1.839 33.680 31.823 0.030 0.000 1.025 16 V HN 0.997 nan 8.190 nan 0.000 0.432 17 E N 4.872 125.185 120.200 0.187 0.000 2.354 17 E HA 0.521 4.871 4.350 0.000 0.000 0.269 17 E C -0.880 175.760 176.600 0.066 0.000 1.036 17 E CA -0.236 56.257 56.400 0.155 0.000 0.876 17 E CB 0.894 30.694 29.700 0.166 0.000 1.009 17 E HN 0.686 nan 8.360 nan 0.000 0.416 18 M N 1.788 121.415 119.600 0.045 0.000 2.569 18 M HA 0.290 4.770 4.480 0.000 0.000 0.279 18 M C -0.975 175.336 176.300 0.019 0.000 1.253 18 M CA -0.968 54.336 55.300 0.008 0.000 0.867 18 M CB 2.475 35.065 32.600 -0.016 0.000 1.727 18 M HN 0.575 nan 8.290 nan 0.000 0.467 19 T N -0.248 114.315 114.554 0.015 0.000 2.861 19 T HA 0.828 5.178 4.350 0.000 0.000 0.287 19 T C -0.672 174.047 174.700 0.031 0.000 1.003 19 T CA -0.783 61.328 62.100 0.019 0.000 0.977 19 T CB 1.624 70.500 68.868 0.013 0.000 0.996 19 T HN 0.725 nan 8.240 nan 0.000 0.448 20 V N -0.868 119.053 119.914 0.012 0.000 2.876 20 V HA 1.005 5.125 4.120 0.000 0.000 0.312 20 V C 0.398 176.534 176.094 0.070 0.000 1.085 20 V CA 0.135 62.435 62.300 -0.001 0.000 0.945 20 V CB 0.753 32.455 31.823 -0.202 0.000 1.017 20 V HN 2.043 nan 8.190 nan 0.000 0.428 21 G N 2.834 111.709 108.800 0.125 0.000 2.757 21 G HA2 0.177 4.137 3.960 0.000 0.000 0.638 21 G HA3 0.177 4.137 3.960 0.000 0.000 0.638 21 G C -0.419 174.551 174.900 0.116 0.000 1.344 21 G CA -0.301 44.907 45.100 0.180 0.000 0.855 21 G HN 1.904 nan 8.290 nan 0.000 0.537 22 S N 2.292 118.057 115.700 0.109 0.000 2.779 22 S HA 0.679 5.149 4.470 0.000 0.000 0.293 22 S C -2.305 172.331 174.600 0.059 0.000 1.150 22 S CA -0.586 57.657 58.200 0.072 0.000 1.057 22 S CB 2.788 66.027 63.200 0.065 0.000 1.021 22 S HN 0.798 nan 8.310 nan 0.000 0.485 23 P HA 0.244 nan 4.420 nan 0.000 0.270 23 P C -2.881 174.446 177.300 0.044 0.000 1.223 23 P CA -1.449 61.672 63.100 0.035 0.000 0.785 23 P CB -0.856 30.857 31.700 0.021 0.000 0.923 24 P HA 0.094 nan 4.420 nan 0.000 0.264 24 P C -0.519 176.801 177.300 0.034 0.000 1.193 24 P CA 0.626 63.748 63.100 0.037 0.000 0.763 24 P CB 0.160 31.873 31.700 0.022 0.000 0.810 25 Q N 1.597 121.424 119.800 0.044 0.000 2.368 25 Q HA 0.262 4.602 4.340 0.000 0.000 0.263 25 Q C -0.353 175.660 176.000 0.022 0.000 1.009 25 Q CA -0.461 55.364 55.803 0.037 0.000 0.818 25 Q CB 0.974 29.760 28.738 0.080 0.000 1.239 25 Q HN 0.370 nan 8.270 nan 0.000 0.464 26 T N 3.916 118.477 114.554 0.013 0.000 2.853 26 T HA 0.327 4.677 4.350 0.000 0.000 0.298 26 T C -0.132 174.580 174.700 0.021 0.000 0.978 26 T CA 0.181 62.291 62.100 0.016 0.000 1.152 26 T CB 0.110 68.988 68.868 0.017 0.000 0.914 26 T HN 0.341 nan 8.240 nan 0.000 0.539 27 L N 3.517 124.760 121.223 0.033 0.000 2.445 27 L HA 0.430 4.770 4.340 0.000 0.000 0.262 27 L C -0.091 176.821 176.870 0.070 0.000 0.974 27 L CA -0.943 53.922 54.840 0.041 0.000 0.822 27 L CB 2.181 44.256 42.059 0.026 0.000 1.339 27 L HN 0.549 nan 8.230 nan 0.000 0.409 28 N N 3.007 121.745 118.700 0.064 0.000 2.419 28 N HA 0.510 5.250 4.740 0.000 0.000 0.264 28 N C -1.146 174.435 175.510 0.118 0.000 1.031 28 N CA -0.545 52.553 53.050 0.080 0.000 0.951 28 N CB 1.217 39.610 38.487 -0.157 0.000 1.101 28 N HN 0.253 nan 8.380 nan 0.000 0.488 29 I N 3.243 123.906 120.570 0.154 0.000 2.418 29 I HA 0.197 4.367 4.170 0.000 0.000 0.287 29 I C -0.109 176.007 176.117 -0.003 0.000 1.008 29 I CA -0.869 60.489 61.300 0.098 0.000 1.104 29 I CB 1.245 39.301 38.000 0.094 0.000 1.264 29 I HN 0.424 nan 8.210 nan 0.000 0.438 30 L N 7.869 128.938 121.223 -0.258 0.000 2.499 30 L HA 0.126 4.466 4.340 0.000 0.000 0.273 30 L C -0.160 176.531 176.870 -0.298 0.000 1.195 30 L CA 0.448 54.967 54.840 -0.534 0.000 0.882 30 L CB 0.647 41.908 42.059 -1.329 0.000 1.133 30 L HN 0.337 nan 8.230 nan 0.000 0.483 31 V N 5.250 125.039 119.914 -0.208 0.000 2.408 31 V HA 0.206 4.326 4.120 0.000 0.000 0.267 31 V C -0.273 175.715 176.094 -0.178 0.000 1.047 31 V CA -0.194 61.994 62.300 -0.186 0.000 0.937 31 V CB 0.865 32.601 31.823 -0.144 0.000 0.999 31 V HN 0.830 nan 8.190 nan 0.000 0.472 32 D N 2.884 123.184 120.400 -0.166 0.000 2.375 32 D HA 0.234 4.874 4.640 0.000 0.000 0.259 32 D C 1.226 177.501 176.300 -0.042 0.000 1.235 32 D CA -0.093 53.851 54.000 -0.094 0.000 0.924 32 D CB 1.365 42.122 40.800 -0.071 0.000 1.143 32 D HN 0.597 nan 8.370 nan 0.000 0.529 33 T N -0.426 114.101 114.554 -0.045 0.000 3.098 33 T HA 0.021 4.371 4.350 0.000 0.000 0.266 33 T C 1.722 176.564 174.700 0.238 0.000 1.145 33 T CA 0.489 62.620 62.100 0.052 0.000 1.092 33 T CB 0.099 68.894 68.868 -0.121 0.000 0.908 33 T HN 0.308 nan 8.240 nan 0.000 0.526 34 G N 0.882 109.792 108.800 0.183 0.000 3.088 34 G HA2 0.400 4.360 3.960 0.000 0.000 0.212 34 G HA3 0.400 4.360 3.960 0.000 0.000 0.212 34 G C 0.347 175.387 174.900 0.233 0.000 1.173 34 G CA 0.135 45.388 45.100 0.254 0.000 0.779 34 G HN 0.809 nan 8.290 nan 0.000 0.540 35 S N -2.201 113.596 115.700 0.160 0.000 2.656 35 S HA 0.602 5.072 4.470 0.000 0.000 0.273 35 S C -0.025 174.622 174.600 0.077 0.000 1.168 35 S CA -0.292 57.983 58.200 0.125 0.000 0.817 35 S CB 1.746 65.135 63.200 0.314 0.000 1.146 35 S HN -0.072 nan 8.310 nan 0.000 0.475 36 S N 0.193 115.928 115.700 0.059 0.000 2.701 36 S HA 0.366 4.836 4.470 0.000 0.000 0.242 36 S C -0.461 174.224 174.600 0.142 0.000 1.025 36 S CA -0.438 57.804 58.200 0.071 0.000 1.016 36 S CB -0.424 62.791 63.200 0.026 0.000 0.977 36 S HN 0.682 nan 8.310 nan 0.000 0.546 37 N N 1.382 120.201 118.700 0.198 0.000 2.421 37 N HA 0.425 5.165 4.740 0.000 0.000 0.285 37 N C -1.305 174.430 175.510 0.375 0.000 1.027 37 N CA -0.402 52.817 53.050 0.281 0.000 0.918 37 N CB 0.998 39.667 38.487 0.304 0.000 1.152 37 N HN 0.280 nan 8.380 nan 0.000 0.485 38 F N 2.372 122.418 119.950 0.161 0.000 2.411 38 F HA 0.660 5.187 4.527 0.000 0.000 0.355 38 F C -0.231 175.603 175.800 0.056 0.000 1.117 38 F CA -0.594 57.455 58.000 0.081 0.000 1.139 38 F CB 0.390 39.434 39.000 0.073 0.000 1.120 38 F HN 0.459 nan 8.300 nan 0.000 0.493 39 A N 5.379 128.098 122.820 -0.168 0.000 2.572 39 A HA 0.754 5.074 4.320 0.000 0.000 0.295 39 A C -1.537 175.801 177.584 -0.409 0.000 1.072 39 A CA -0.512 51.266 52.037 -0.432 0.000 0.691 39 A CB 1.787 20.389 19.000 -0.663 0.000 1.291 39 A HN 1.012 nan 8.150 nan 0.000 0.404 40 V N -1.028 118.656 119.914 -0.383 0.000 2.888 40 V HA 0.897 5.017 4.120 0.000 0.000 0.309 40 V C 0.335 176.412 176.094 -0.030 0.000 1.114 40 V CA -0.245 61.964 62.300 -0.151 0.000 0.940 40 V CB 1.204 32.889 31.823 -0.229 0.000 1.021 40 V HN 1.912 nan 8.190 nan 0.000 0.426 41 G N 1.704 110.585 108.800 0.134 0.000 2.305 41 G HA2 0.495 4.455 3.960 0.000 0.000 0.243 41 G HA3 0.495 4.455 3.960 0.000 0.000 0.243 41 G C 0.644 175.586 174.900 0.069 0.000 1.288 41 G CA 0.204 45.355 45.100 0.084 0.000 0.901 41 G HN 1.930 nan 8.290 nan 0.000 0.516 42 A N 1.580 124.396 122.820 -0.007 0.000 2.508 42 A HA 0.774 5.094 4.320 0.000 0.000 0.257 42 A C 0.929 178.377 177.584 -0.226 0.000 1.226 42 A CA 0.830 52.880 52.037 0.022 0.000 0.947 42 A CB 0.205 19.209 19.000 0.007 0.000 1.079 42 A HN 1.728 nan 8.150 nan 0.000 0.531 43 A N 0.474 122.951 122.820 -0.573 0.000 2.572 43 A HA 0.761 5.081 4.320 0.000 0.000 0.295 43 A C -3.148 173.745 177.584 -1.151 0.000 1.072 43 A CA -1.681 49.809 52.037 -0.912 0.000 0.691 43 A CB 0.905 19.678 19.000 -0.377 0.000 1.291 43 A HN 0.031 nan 8.150 nan 0.000 0.404 44 P HA 0.131 nan 4.420 nan 0.000 0.267 44 P C -0.897 176.270 177.300 -0.221 0.000 1.201 44 P CA 0.681 63.509 63.100 -0.454 0.000 0.775 44 P CB 0.328 31.950 31.700 -0.131 0.000 0.854 45 H N 1.785 120.703 119.070 -0.253 0.000 3.085 45 H HA 0.207 4.764 4.556 0.000 0.000 0.356 45 H C -2.184 173.006 175.328 -0.230 0.000 1.178 45 H CA -1.532 54.358 56.048 -0.263 0.000 1.214 45 H CB 1.876 31.421 29.762 -0.363 0.000 1.881 45 H HN 0.054 nan 8.280 nan 0.000 0.538 46 P HA -0.088 nan 4.420 nan 0.000 0.218 46 P C 0.727 178.070 177.300 0.072 0.000 1.146 46 P CA 1.511 64.436 63.100 -0.293 0.000 0.820 46 P CB -0.017 31.319 31.700 -0.607 0.000 0.778 47 F N -2.347 117.706 119.950 0.172 0.000 2.653 47 F HA 0.224 4.751 4.527 -0.000 0.000 0.304 47 F C 0.781 176.374 175.800 -0.345 0.000 1.092 47 F CA -0.686 57.261 58.000 -0.088 0.000 1.279 47 F CB 0.366 39.333 39.000 -0.055 0.000 1.044 47 F HN -0.222 nan 8.300 nan 0.000 0.564 48 L N 0.498 121.640 121.223 -0.135 0.000 2.329 48 L HA 0.335 4.675 4.340 0.000 0.000 0.279 48 L C 0.887 177.662 176.870 -0.159 0.000 1.014 48 L CA -0.725 53.946 54.840 -0.281 0.000 0.814 48 L CB 1.319 43.183 42.059 -0.325 0.000 1.257 48 L HN 0.093 nan 8.230 nan 0.000 0.424 49 H N 2.798 121.841 119.070 -0.045 0.000 2.547 49 H HA 0.166 4.722 4.556 -0.000 0.000 0.272 49 H C 0.089 175.397 175.328 -0.033 0.000 0.971 49 H CA 0.365 56.396 56.048 -0.029 0.000 1.245 49 H CB 0.497 30.230 29.762 -0.048 0.000 1.440 49 H HN 0.538 nan 8.280 nan 0.000 0.540 50 R N -0.733 119.810 120.500 0.073 0.000 2.712 50 R HA 0.403 4.743 4.340 0.000 0.000 0.272 50 R C -1.768 174.547 176.300 0.026 0.000 1.032 50 R CA -0.964 55.106 56.100 -0.049 0.000 0.874 50 R CB 1.712 31.975 30.300 -0.062 0.000 1.256 50 R HN 0.015 nan 8.270 nan 0.000 0.468 51 Y N -2.162 118.122 120.300 -0.026 0.000 2.689 51 Y HA 0.491 5.041 4.550 -0.000 0.000 0.333 51 Y C -1.592 174.341 175.900 0.055 0.000 1.208 51 Y CA -1.689 56.400 58.100 -0.019 0.000 1.055 51 Y CB 0.498 38.918 38.460 -0.066 0.000 1.304 51 Y HN 0.588 nan 8.280 nan 0.000 0.455 52 Y N 2.564 122.949 120.300 0.141 0.000 2.442 52 Y HA 0.362 4.912 4.550 -0.000 0.000 0.330 52 Y C -0.549 175.402 175.900 0.086 0.000 1.129 52 Y CA -0.616 57.507 58.100 0.037 0.000 1.365 52 Y CB 0.889 39.336 38.460 -0.022 0.000 1.233 52 Y HN 0.676 nan 8.280 nan 0.000 0.529 53 Q N 7.073 126.794 119.800 -0.132 0.000 2.508 53 Q HA 0.298 4.638 4.340 0.000 0.000 0.247 53 Q C 0.829 176.504 176.000 -0.542 0.000 1.047 53 Q CA -0.474 55.170 55.803 -0.266 0.000 0.783 53 Q CB 1.170 29.826 28.738 -0.136 0.000 1.172 53 Q HN 0.803 nan 8.270 nan 0.000 0.515 54 R N 0.809 120.769 120.500 -0.899 0.000 2.105 54 R HA -0.195 4.145 4.340 0.000 0.000 0.239 54 R C 1.488 177.456 176.300 -0.553 0.000 1.135 54 R CA 1.526 57.000 56.100 -1.043 0.000 0.967 54 R CB 0.135 29.537 30.300 -1.497 0.000 0.861 54 R HN 0.580 nan 8.270 nan 0.000 0.442 55 Q N 0.244 119.826 119.800 -0.364 0.000 2.364 55 Q HA -0.080 4.260 4.340 0.000 0.000 0.209 55 Q C 1.594 177.531 176.000 -0.104 0.000 0.977 55 Q CA 0.826 56.523 55.803 -0.176 0.000 0.885 55 Q CB 0.113 28.775 28.738 -0.125 0.000 0.941 55 Q HN 0.415 nan 8.270 nan 0.000 0.464 56 L N -0.436 120.716 121.223 -0.117 0.000 2.607 56 L HA 0.149 4.489 4.340 0.000 0.000 0.228 56 L C 0.820 177.683 176.870 -0.011 0.000 1.123 56 L CA -0.202 54.605 54.840 -0.054 0.000 0.890 56 L CB 0.466 42.491 42.059 -0.056 0.000 1.103 56 L HN -0.089 nan 8.230 nan 0.000 0.468 57 S N -0.396 115.302 115.700 -0.002 0.000 2.429 57 S HA 0.183 4.653 4.470 0.000 0.000 0.302 57 S C 1.195 175.862 174.600 0.112 0.000 1.115 57 S CA -0.371 57.880 58.200 0.085 0.000 1.095 57 S CB 1.416 64.721 63.200 0.176 0.000 0.987 57 S HN 0.294 nan 8.310 nan 0.000 0.474 58 S N 2.992 118.748 115.700 0.093 0.000 2.461 58 S HA -0.075 4.395 4.470 0.000 0.000 0.228 58 S C 1.387 176.048 174.600 0.101 0.000 1.005 58 S CA 1.048 59.299 58.200 0.085 0.000 0.942 58 S CB -0.749 62.485 63.200 0.056 0.000 0.776 58 S HN 0.864 nan 8.310 nan 0.000 0.514 59 T N -1.884 112.744 114.554 0.123 0.000 3.122 59 T HA 0.230 4.580 4.350 0.000 0.000 0.250 59 T C 0.194 174.980 174.700 0.143 0.000 1.067 59 T CA -0.625 61.540 62.100 0.109 0.000 0.966 59 T CB -0.759 68.165 68.868 0.094 0.000 1.002 59 T HN 0.455 nan 8.240 nan 0.000 0.542 60 Y N 2.957 123.303 120.300 0.077 0.000 2.511 60 Y HA 0.426 4.976 4.550 0.000 0.000 0.332 60 Y C 0.110 176.048 175.900 0.064 0.000 1.177 60 Y CA -1.071 57.085 58.100 0.093 0.000 1.422 60 Y CB 0.449 38.949 38.460 0.067 0.000 1.271 60 Y HN 0.027 nan 8.280 nan 0.000 0.550 61 R N 4.632 124.668 120.500 -0.774 0.000 2.513 61 R HA 0.174 4.514 4.340 0.000 0.000 0.301 61 R C -1.533 174.221 176.300 -0.910 0.000 0.968 61 R CA -1.010 54.690 56.100 -0.666 0.000 0.872 61 R CB 1.191 31.336 30.300 -0.259 0.000 1.177 61 R HN 0.654 nan 8.270 nan 0.000 0.444 62 D N 3.723 123.718 120.400 -0.675 0.000 2.339 62 D HA 0.082 4.722 4.640 0.000 0.000 0.241 62 D C 0.779 177.017 176.300 -0.103 0.000 1.183 62 D CA -0.110 53.716 54.000 -0.290 0.000 0.859 62 D CB 1.139 41.918 40.800 -0.035 0.000 1.067 62 D HN 0.488 nan 8.370 nan 0.000 0.484 63 L N 3.484 124.688 121.223 -0.032 0.000 2.552 63 L HA 0.117 4.457 4.340 0.000 0.000 0.227 63 L C 1.064 177.950 176.870 0.025 0.000 1.146 63 L CA 0.020 54.861 54.840 0.002 0.000 0.858 63 L CB -0.159 41.918 42.059 0.030 0.000 0.969 63 L HN 0.462 nan 8.230 nan 0.000 0.451 64 R N 0.781 121.306 120.500 0.042 0.000 3.333 64 R HA -0.201 4.139 4.340 0.000 0.000 0.256 64 R C -0.049 176.279 176.300 0.048 0.000 1.010 64 R CA 0.683 56.811 56.100 0.046 0.000 0.680 64 R CB -1.492 28.826 30.300 0.030 0.000 1.102 64 R HN 0.267 nan 8.270 nan 0.000 0.440 65 K N -0.231 120.207 120.400 0.062 0.000 2.535 65 K HA 0.427 4.747 4.320 0.000 0.000 0.251 65 K C -0.070 176.579 176.600 0.081 0.000 0.942 65 K CA -0.132 56.191 56.287 0.062 0.000 0.798 65 K CB 1.741 34.275 32.500 0.056 0.000 1.267 65 K HN 0.158 nan 8.250 nan 0.000 0.434 66 G N 1.349 110.195 108.800 0.077 0.000 2.537 66 G HA2 0.531 4.491 3.960 0.000 0.000 0.273 66 G HA3 0.531 4.491 3.960 0.000 0.000 0.273 66 G C -1.219 173.745 174.900 0.107 0.000 1.189 66 G CA -0.486 44.672 45.100 0.097 0.000 0.881 66 G HN 0.433 nan 8.290 nan 0.000 0.535 67 V N 0.661 120.662 119.914 0.145 0.000 2.851 67 V HA 0.650 4.770 4.120 0.000 0.000 0.307 67 V C -2.070 174.095 176.094 0.118 0.000 1.129 67 V CA -1.014 61.361 62.300 0.124 0.000 0.932 67 V CB 1.860 33.772 31.823 0.147 0.000 1.024 67 V HN 0.820 nan 8.190 nan 0.000 0.426 68 Y N 5.666 125.877 120.300 -0.148 0.000 2.341 68 Y HA 0.798 5.348 4.550 0.000 0.000 0.338 68 Y C -1.020 174.574 175.900 -0.509 0.000 0.965 68 Y CA -0.890 57.045 58.100 -0.275 0.000 1.108 68 Y CB 2.067 40.423 38.460 -0.172 0.000 1.180 68 Y HN 0.471 nan 8.280 nan 0.000 0.458 69 V N 9.309 128.348 119.914 -1.459 0.000 2.419 69 V HA 0.428 4.548 4.120 0.000 0.000 0.287 69 V C -2.582 172.553 176.094 -1.599 0.000 1.017 69 V CA -1.492 59.862 62.300 -1.576 0.000 0.844 69 V CB 1.602 32.314 31.823 -1.851 0.000 1.011 69 V HN 0.686 nan 8.190 nan 0.000 0.429 70 P HA 0.559 nan 4.420 nan 0.000 0.298 70 P C -1.622 175.303 177.300 -0.625 0.000 1.314 70 P CA -0.478 62.156 63.100 -0.775 0.000 0.854 70 P CB 1.620 33.010 31.700 -0.517 0.000 1.019 71 Y N -0.407 119.797 120.300 -0.159 0.000 2.654 71 Y HA 0.303 4.853 4.550 -0.000 0.000 0.327 71 Y C 2.361 178.255 175.900 -0.009 0.000 1.122 71 Y CA -0.428 57.645 58.100 -0.045 0.000 1.227 71 Y CB 0.234 38.717 38.460 0.040 0.000 1.370 71 Y HN 0.181 nan 8.280 nan 0.000 0.528 72 T N -0.247 114.424 114.554 0.194 0.000 2.737 72 T HA -0.218 4.132 4.350 0.000 0.000 0.269 72 T C 0.298 175.059 174.700 0.101 0.000 1.040 72 T CA 1.666 63.825 62.100 0.099 0.000 1.142 72 T CB -0.225 68.681 68.868 0.064 0.000 0.861 72 T HN 0.383 nan 8.240 nan 0.000 0.456 73 Q N -0.523 119.362 119.800 0.141 0.000 2.275 73 Q HA 0.508 4.848 4.340 0.000 0.000 0.266 73 Q C -0.468 175.643 176.000 0.186 0.000 1.002 73 Q CA 0.310 56.188 55.803 0.126 0.000 0.761 73 Q CB 1.451 30.239 28.738 0.083 0.000 1.255 73 Q HN 0.418 nan 8.270 nan 0.000 0.446 74 G N 2.652 111.573 108.800 0.201 0.000 2.629 74 G HA2 0.158 4.118 3.960 0.000 0.000 0.686 74 G HA3 0.158 4.118 3.960 0.000 0.000 0.686 74 G C -1.546 173.543 174.900 0.314 0.000 1.232 74 G CA -0.342 44.927 45.100 0.280 0.000 0.803 74 G HN 0.826 nan 8.290 nan 0.000 0.638 75 K N -0.597 119.955 120.400 0.254 0.000 2.597 75 K HA 0.794 5.114 4.320 0.000 0.000 0.282 75 K C -0.637 175.973 176.600 0.018 0.000 0.975 75 K CA -1.065 55.224 56.287 0.004 0.000 0.867 75 K CB 1.709 34.184 32.500 -0.041 0.000 1.465 75 K HN 1.675 nan 8.250 nan 0.000 0.417 76 W N 0.381 121.566 121.300 -0.193 0.000 3.074 76 W HA 0.625 5.285 4.660 -0.000 0.000 0.332 76 W C -1.636 174.850 176.519 -0.055 0.000 1.253 76 W CA -0.648 56.599 57.345 -0.164 0.000 1.180 76 W CB 1.259 30.465 29.460 -0.423 0.000 1.445 76 W HN 0.728 nan 8.180 nan 0.000 0.573 77 E N 0.662 121.153 120.200 0.484 0.000 2.199 77 E HA 0.700 5.050 4.350 0.000 0.000 0.269 77 E C -0.323 176.554 176.600 0.463 0.000 0.899 77 E CA -0.275 56.371 56.400 0.409 0.000 0.772 77 E CB 2.068 31.924 29.700 0.260 0.000 1.155 77 E HN 0.814 nan 8.360 nan 0.000 0.408 78 G N 2.175 111.232 108.800 0.429 0.000 2.645 78 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 78 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 78 G C -1.292 173.734 174.900 0.210 0.000 1.415 78 G CA -0.744 44.525 45.100 0.281 0.000 0.785 78 G HN 0.462 nan 8.290 nan 0.000 0.483 79 E N 0.039 120.328 120.200 0.147 0.000 2.176 79 E HA 0.434 4.784 4.350 0.000 0.000 0.267 79 E C -0.389 176.305 176.600 0.156 0.000 0.893 79 E CA -0.517 55.965 56.400 0.137 0.000 0.761 79 E CB 2.498 32.263 29.700 0.109 0.000 1.133 79 E HN 0.262 nan 8.360 nan 0.000 0.409 80 L N 2.215 123.528 121.223 0.151 0.000 2.417 80 L HA 0.594 4.934 4.340 0.000 0.000 0.268 80 L C 0.741 177.704 176.870 0.155 0.000 1.158 80 L CA 0.054 54.982 54.840 0.147 0.000 0.819 80 L CB 0.756 42.887 42.059 0.119 0.000 1.112 80 L HN 0.718 nan 8.230 nan 0.000 0.458 81 G N 0.496 109.391 108.800 0.158 0.000 2.489 81 G HA2 0.568 4.528 3.960 0.000 0.000 0.305 81 G HA3 0.568 4.528 3.960 0.000 0.000 0.305 81 G C -1.298 173.667 174.900 0.109 0.000 1.311 81 G CA -0.045 45.125 45.100 0.117 0.000 0.813 81 G HN 0.605 nan 8.290 nan 0.000 0.480 82 T N -1.950 112.633 114.554 0.049 0.000 2.903 82 T HA 0.763 5.113 4.350 0.000 0.000 0.299 82 T C -1.698 173.079 174.700 0.127 0.000 1.093 82 T CA -0.635 61.520 62.100 0.091 0.000 1.002 82 T CB 2.971 71.866 68.868 0.046 0.000 1.127 82 T HN 0.646 nan 8.240 nan 0.000 0.488 83 D N 0.228 120.727 120.400 0.165 0.000 2.639 83 D HA 0.392 5.032 4.640 0.000 0.000 0.271 83 D C -0.861 175.529 176.300 0.150 0.000 1.254 83 D CA -0.613 53.499 54.000 0.187 0.000 0.810 83 D CB 2.083 43.050 40.800 0.278 0.000 1.351 83 D HN 0.675 nan 8.370 nan 0.000 0.427 84 L N 0.846 122.147 121.223 0.130 0.000 2.371 84 L HA 0.533 4.873 4.340 0.000 0.000 0.272 84 L C -0.124 176.822 176.870 0.126 0.000 1.124 84 L CA -0.539 54.366 54.840 0.108 0.000 0.816 84 L CB 1.180 43.286 42.059 0.079 0.000 1.129 84 L HN 0.076 nan 8.230 nan 0.000 0.448 85 V N 1.445 121.446 119.914 0.144 0.000 2.876 85 V HA 0.601 4.721 4.120 0.000 0.000 0.312 85 V C -0.429 175.739 176.094 0.124 0.000 1.085 85 V CA -0.495 61.903 62.300 0.163 0.000 0.945 85 V CB 2.192 34.191 31.823 0.294 0.000 1.017 85 V HN 0.836 nan 8.190 nan 0.000 0.428 86 S N 3.016 118.764 115.700 0.079 0.000 2.588 86 S HA 0.721 5.191 4.470 0.000 0.000 0.275 86 S C -0.943 173.669 174.600 0.020 0.000 1.130 86 S CA -0.568 57.662 58.200 0.050 0.000 0.855 86 S CB 1.949 65.163 63.200 0.023 0.000 1.116 86 S HN 0.563 nan 8.310 nan 0.000 0.472 87 I N 2.681 123.258 120.570 0.012 0.000 2.405 87 I HA 0.274 4.444 4.170 0.000 0.000 0.280 87 I C -2.059 174.029 176.117 -0.048 0.000 1.027 87 I CA -2.277 59.016 61.300 -0.012 0.000 1.161 87 I CB 1.602 39.611 38.000 0.015 0.000 1.300 87 I HN 0.371 nan 8.210 nan 0.000 0.463 88 P HA -0.204 nan 4.420 nan 0.000 0.217 88 P C 0.495 177.582 177.300 -0.354 0.000 1.158 88 P CA 1.652 64.584 63.100 -0.280 0.000 0.887 88 P CB 0.038 31.494 31.700 -0.408 0.000 0.792 89 H N -1.226 117.859 119.070 0.025 0.000 2.452 89 H HA 0.570 5.126 4.556 -0.000 0.000 0.240 89 H C 0.918 176.263 175.328 0.028 0.000 1.498 89 H CA 0.000 56.063 56.048 0.024 0.000 1.142 89 H CB -0.111 29.664 29.762 0.022 0.000 1.599 89 H HN 0.111 nan 8.280 nan 0.000 0.527 90 G N 0.748 109.600 108.800 0.087 0.000 2.911 90 G HA2 0.318 4.278 3.960 0.000 0.000 0.299 90 G HA3 0.318 4.278 3.960 0.000 0.000 0.299 90 G C -2.804 172.132 174.900 0.059 0.000 1.283 90 G CA -1.380 43.767 45.100 0.079 0.000 0.805 90 G HN -0.083 nan 8.290 nan 0.000 0.548 91 P HA 0.055 nan 4.420 nan 0.000 0.270 91 P C -0.750 176.563 177.300 0.021 0.000 1.227 91 P CA -0.169 62.953 63.100 0.037 0.000 0.788 91 P CB 0.617 32.332 31.700 0.025 0.000 0.926 92 N N 0.598 119.307 118.700 0.015 0.000 3.083 92 N HA 0.248 4.988 4.740 0.000 0.000 0.260 92 N C -0.198 175.308 175.510 -0.006 0.000 1.163 92 N CA -0.060 52.993 53.050 0.005 0.000 1.060 92 N CB 0.082 38.574 38.487 0.008 0.000 1.345 92 N HN 0.248 nan 8.380 nan 0.000 0.515 93 V N -1.799 118.109 119.914 -0.010 0.000 3.159 93 V HA 0.700 4.820 4.120 0.000 0.000 0.308 93 V C -0.162 175.924 176.094 -0.013 0.000 1.190 93 V CA -0.682 61.602 62.300 -0.026 0.000 1.037 93 V CB 2.196 33.987 31.823 -0.054 0.000 1.060 93 V HN 0.107 nan 8.190 nan 0.000 0.437 94 T N 2.035 116.577 114.554 -0.019 0.000 2.886 94 T HA 0.798 5.148 4.350 0.000 0.000 0.292 94 T C -0.527 174.164 174.700 -0.016 0.000 1.012 94 T CA -0.277 61.824 62.100 0.003 0.000 0.982 94 T CB 1.510 70.384 68.868 0.009 0.000 1.018 94 T HN 1.665 nan 8.240 nan 0.000 0.451 95 V N 1.038 120.953 119.914 0.001 0.000 3.078 95 V HA 0.755 4.875 4.120 0.000 0.000 0.311 95 V C -0.654 175.452 176.094 0.020 0.000 1.138 95 V CA -1.538 60.740 62.300 -0.036 0.000 1.007 95 V CB 2.107 33.847 31.823 -0.139 0.000 1.045 95 V HN 0.837 nan 8.190 nan 0.000 0.432 96 R N 1.751 122.254 120.500 0.005 0.000 2.207 96 R HA 0.808 5.148 4.340 0.000 0.000 0.334 96 R C -0.295 176.039 176.300 0.056 0.000 1.013 96 R CA 0.312 56.440 56.100 0.047 0.000 0.858 96 R CB 0.952 31.268 30.300 0.027 0.000 1.094 96 R HN 1.274 nan 8.270 nan 0.000 0.457 97 A N 3.978 126.885 122.820 0.144 0.000 2.430 97 A HA 0.465 4.785 4.320 0.000 0.000 0.300 97 A C -0.968 176.759 177.584 0.239 0.000 1.124 97 A CA -1.051 51.106 52.037 0.200 0.000 0.766 97 A CB 1.267 20.499 19.000 0.386 0.000 1.328 97 A HN 0.765 nan 8.150 nan 0.000 0.424 98 N N 0.132 118.978 118.700 0.243 0.000 2.530 98 N HA 0.470 5.210 4.740 0.000 0.000 0.273 98 N C -0.966 174.699 175.510 0.258 0.000 1.173 98 N CA 0.527 53.703 53.050 0.211 0.000 0.967 98 N CB 0.819 39.415 38.487 0.181 0.000 1.109 98 N HN 0.512 nan 8.380 nan 0.000 0.453 99 I N 0.735 121.390 120.570 0.142 0.000 2.571 99 I HA 0.308 4.478 4.170 0.000 0.000 0.289 99 I C -0.576 175.554 176.117 0.022 0.000 1.115 99 I CA -0.921 60.361 61.300 -0.030 0.000 1.045 99 I CB 2.002 39.920 38.000 -0.135 0.000 1.238 99 I HN 0.375 nan 8.210 nan 0.000 0.424 100 A N 4.741 127.531 122.820 -0.050 0.000 2.274 100 A HA 0.819 5.139 4.320 0.000 0.000 0.309 100 A C 0.045 177.566 177.584 -0.104 0.000 1.226 100 A CA -0.461 51.584 52.037 0.013 0.000 0.853 100 A CB 0.884 19.954 19.000 0.117 0.000 1.146 100 A HN 0.797 nan 8.150 nan 0.000 0.518 101 A N 3.827 126.660 122.820 0.021 0.000 2.316 101 A HA 0.548 4.868 4.320 0.000 0.000 0.311 101 A C 0.060 177.612 177.584 -0.053 0.000 1.339 101 A CA -0.378 51.677 52.037 0.029 0.000 0.960 101 A CB -0.480 18.576 19.000 0.092 0.000 1.152 101 A HN 0.769 nan 8.150 nan 0.000 0.547 102 I N 3.405 123.868 120.570 -0.179 0.000 2.581 102 I HA -0.002 4.168 4.170 0.000 0.000 0.285 102 I C 1.569 177.683 176.117 -0.005 0.000 1.129 102 I CA 0.499 61.693 61.300 -0.176 0.000 1.397 102 I CB 0.726 38.528 38.000 -0.331 0.000 1.399 102 I HN 0.828 nan 8.210 nan 0.000 0.537 103 T N 1.222 115.812 114.554 0.059 0.000 2.990 103 T HA 0.281 4.631 4.350 0.000 0.000 0.250 103 T C 0.477 175.230 174.700 0.088 0.000 1.041 103 T CA -0.087 62.042 62.100 0.047 0.000 1.010 103 T CB 0.264 69.157 68.868 0.042 0.000 1.003 103 T HN 0.574 nan 8.240 nan 0.000 0.499 104 E N 0.873 121.165 120.200 0.154 0.000 2.343 104 E HA 0.592 4.942 4.350 0.000 0.000 0.278 104 E C -1.368 175.381 176.600 0.248 0.000 0.910 104 E CA -0.814 55.693 56.400 0.177 0.000 0.757 104 E CB 2.463 32.248 29.700 0.142 0.000 1.218 104 E HN 0.377 nan 8.360 nan 0.000 0.435 105 S N 1.211 117.070 115.700 0.265 0.000 2.625 105 S HA 0.652 5.122 4.470 0.000 0.000 0.271 105 S C -1.659 173.098 174.600 0.261 0.000 1.161 105 S CA -0.954 57.416 58.200 0.282 0.000 0.820 105 S CB 2.339 65.711 63.200 0.288 0.000 1.137 105 S HN 0.443 nan 8.310 nan 0.000 0.470 106 D N 0.200 120.750 120.400 0.251 0.000 2.616 106 D HA 0.347 4.987 4.640 0.000 0.000 0.238 106 D C -0.780 175.660 176.300 0.233 0.000 1.354 106 D CA -0.360 53.770 54.000 0.216 0.000 0.970 106 D CB 0.897 41.798 40.800 0.170 0.000 1.369 106 D HN 0.762 nan 8.370 nan 0.000 0.585 107 K N 1.883 122.420 120.400 0.228 0.000 3.088 107 K HA -0.262 4.058 4.320 0.000 0.000 0.273 107 K C 0.497 177.228 176.600 0.218 0.000 1.111 107 K CA 0.718 57.130 56.287 0.208 0.000 0.803 107 K CB -1.365 31.232 32.500 0.163 0.000 1.226 107 K HN 0.397 nan 8.250 nan 0.000 0.485 108 F N 0.385 120.358 119.950 0.038 0.000 2.208 108 F HA 0.223 4.750 4.527 -0.000 0.000 0.282 108 F C 0.802 176.501 175.800 -0.169 0.000 1.071 108 F CA 0.238 58.186 58.000 -0.086 0.000 1.228 108 F CB 0.190 39.057 39.000 -0.222 0.000 1.088 108 F HN -0.058 nan 8.300 nan 0.000 0.512 109 F N 1.665 121.569 119.950 -0.076 0.000 2.506 109 F HA 0.231 4.758 4.527 -0.000 0.000 0.351 109 F C 0.052 175.681 175.800 -0.285 0.000 1.136 109 F CA -0.080 57.670 58.000 -0.418 0.000 1.298 109 F CB 0.217 38.973 39.000 -0.407 0.000 1.145 109 F HN -0.254 nan 8.300 nan 0.000 0.593 110 I N 2.423 122.718 120.570 -0.457 0.000 2.355 110 I HA 0.125 4.295 4.170 0.000 0.000 0.288 110 I C -0.033 175.714 176.117 -0.618 0.000 0.999 110 I CA -0.547 60.482 61.300 -0.452 0.000 1.163 110 I CB 1.178 38.882 38.000 -0.493 0.000 1.316 110 I HN 0.583 nan 8.210 nan 0.000 0.454 111 N N 5.130 123.214 118.700 -1.028 0.000 2.374 111 N HA 0.010 4.750 4.740 0.000 0.000 0.269 111 N C 1.168 176.306 175.510 -0.621 0.000 1.310 111 N CA 1.081 53.337 53.050 -1.323 0.000 0.877 111 N CB 0.372 37.818 38.487 -1.734 0.000 1.096 111 N HN 1.007 nan 8.380 nan 0.000 0.484 112 G N 1.779 110.307 108.800 -0.455 0.000 2.179 112 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 112 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 112 G C 0.976 175.737 174.900 -0.233 0.000 0.977 112 G CA 0.604 45.546 45.100 -0.263 0.000 0.641 112 G HN 0.785 nan 8.290 nan 0.000 0.533 113 S N 0.272 115.748 115.700 -0.373 0.000 2.419 113 S HA -0.075 4.395 4.470 0.000 0.000 0.233 113 S C 1.401 175.849 174.600 -0.253 0.000 1.016 113 S CA 1.487 59.483 58.200 -0.340 0.000 0.974 113 S CB -0.290 62.405 63.200 -0.842 0.000 0.786 113 S HN 1.807 nan 8.310 nan 0.000 0.492 114 N N 0.214 118.707 118.700 -0.345 0.000 2.878 114 N HA -0.124 4.616 4.740 0.000 0.000 0.247 114 N C -0.414 174.811 175.510 -0.475 0.000 1.021 114 N CA 1.436 54.315 53.050 -0.285 0.000 0.873 114 N CB -1.861 36.552 38.487 -0.122 0.000 1.128 114 N HN 0.887 nan 8.380 nan 0.000 0.571 115 W N -0.545 120.471 121.300 -0.473 0.000 2.666 115 W HA 0.693 5.354 4.660 0.000 0.000 0.334 115 W C 0.006 176.429 176.519 -0.161 0.000 1.051 115 W CA -0.677 56.420 57.345 -0.413 0.000 1.224 115 W CB 0.691 29.942 29.460 -0.349 0.000 1.405 115 W HN -0.062 nan 8.180 nan 0.000 0.513 116 E N 1.764 122.108 120.200 0.240 0.000 2.562 116 E HA 0.320 4.670 4.350 0.000 0.000 0.214 116 E C 0.684 177.539 176.600 0.424 0.000 0.979 116 E CA 0.064 56.577 56.400 0.188 0.000 1.002 116 E CB 1.409 31.125 29.700 0.027 0.000 1.048 116 E HN 0.621 nan 8.360 nan 0.000 0.488 117 G N 0.053 109.141 108.800 0.481 0.000 2.721 117 G HA2 0.690 4.650 3.960 0.000 0.000 0.296 117 G HA3 0.690 4.650 3.960 0.000 0.000 0.296 117 G C -1.662 173.388 174.900 0.250 0.000 1.383 117 G CA -0.698 44.605 45.100 0.339 0.000 0.788 117 G HN 0.073 nan 8.290 nan 0.000 0.500 118 I N -0.660 120.022 120.570 0.187 0.000 2.686 118 I HA 0.666 4.836 4.170 0.000 0.000 0.295 118 I C -1.753 174.497 176.117 0.221 0.000 1.114 118 I CA -1.192 60.170 61.300 0.102 0.000 1.038 118 I CB 2.268 40.408 38.000 0.234 0.000 1.238 118 I HN 0.437 nan 8.210 nan 0.000 0.420 119 L N 7.495 128.754 121.223 0.060 0.000 2.337 119 L HA 0.638 4.978 4.340 0.000 0.000 0.269 119 L C -0.021 176.836 176.870 -0.021 0.000 1.018 119 L CA -0.053 54.776 54.840 -0.017 0.000 0.876 119 L CB 1.005 42.893 42.059 -0.286 0.000 1.236 119 L HN 0.650 nan 8.230 nan 0.000 0.436 120 G N 4.859 113.720 108.800 0.103 0.000 2.372 120 G HA2 0.352 4.312 3.960 0.000 0.000 0.286 120 G HA3 0.352 4.312 3.960 0.000 0.000 0.286 120 G C 0.438 175.359 174.900 0.035 0.000 1.153 120 G CA -0.345 44.812 45.100 0.095 0.000 0.985 120 G HN 0.716 nan 8.290 nan 0.000 0.429 121 L N 2.061 123.262 121.223 -0.038 0.000 2.607 121 L HA 0.266 4.606 4.340 0.000 0.000 0.228 121 L C 1.861 178.749 176.870 0.029 0.000 1.123 121 L CA -0.126 54.657 54.840 -0.096 0.000 0.890 121 L CB -0.086 41.712 42.059 -0.435 0.000 1.103 121 L HN 0.582 nan 8.230 nan 0.000 0.468 122 A N -1.007 121.816 122.820 0.006 0.000 2.275 122 A HA 0.440 4.760 4.320 0.000 0.000 0.282 122 A C -0.645 176.755 177.584 -0.307 0.000 1.275 122 A CA -0.206 51.677 52.037 -0.256 0.000 0.842 122 A CB 0.055 18.971 19.000 -0.139 0.000 1.280 122 A HN 0.097 nan 8.150 nan 0.000 0.508 123 Y N -1.568 118.638 120.300 -0.156 0.000 2.326 123 Y HA 0.419 4.969 4.550 -0.000 0.000 0.324 123 Y C 1.686 177.577 175.900 -0.016 0.000 1.291 123 Y CA 0.177 58.249 58.100 -0.048 0.000 1.348 123 Y CB 0.651 39.089 38.460 -0.038 0.000 1.294 123 Y HN 0.671 nan 8.280 nan 0.000 0.525 124 A N 0.793 123.732 122.820 0.199 0.000 1.986 124 A HA -0.299 4.021 4.320 0.000 0.000 0.220 124 A C 2.032 179.667 177.584 0.084 0.000 1.171 124 A CA 2.074 54.180 52.037 0.115 0.000 0.640 124 A CB -0.908 18.155 19.000 0.105 0.000 0.811 124 A HN 0.970 nan 8.150 nan 0.000 0.451 125 E N 0.352 120.614 120.200 0.104 0.000 2.147 125 E HA -0.214 4.136 4.350 0.000 0.000 0.199 125 E C 1.556 178.192 176.600 0.060 0.000 1.005 125 E CA 1.848 58.298 56.400 0.082 0.000 0.810 125 E CB -0.348 29.422 29.700 0.117 0.000 0.736 125 E HN 0.828 nan 8.360 nan 0.000 0.460 126 I N -2.455 118.121 120.570 0.010 0.000 3.904 126 I HA 0.424 4.594 4.170 0.000 0.000 0.333 126 I C 0.477 176.544 176.117 -0.083 0.000 1.361 126 I CA -0.496 60.751 61.300 -0.089 0.000 1.116 126 I CB 0.250 38.043 38.000 -0.345 0.000 1.028 126 I HN -0.012 nan 8.210 nan 0.000 0.398 127 A N 2.086 124.892 122.820 -0.024 0.000 2.407 127 A HA 0.562 4.882 4.320 0.000 0.000 0.248 127 A C 0.121 177.688 177.584 -0.028 0.000 1.082 127 A CA -0.336 51.696 52.037 -0.008 0.000 0.785 127 A CB 0.403 19.428 19.000 0.041 0.000 1.020 127 A HN 0.344 nan 8.150 nan 0.000 0.489 128 R N 1.822 122.291 120.500 -0.052 0.000 2.540 128 R HA 0.359 4.699 4.340 0.000 0.000 0.287 128 R C -2.249 174.047 176.300 -0.005 0.000 0.980 128 R CA -2.198 53.861 56.100 -0.069 0.000 0.966 128 R CB 0.631 30.822 30.300 -0.182 0.000 1.106 128 R HN 0.411 nan 8.270 nan 0.000 0.480 129 P HA -0.092 nan 4.420 nan 0.000 0.217 129 P C -0.646 176.656 177.300 0.004 0.000 1.151 129 P CA 1.226 64.329 63.100 0.006 0.000 0.828 129 P CB 0.364 32.079 31.700 0.025 0.000 0.788 130 D N -3.796 116.613 120.400 0.014 0.000 2.692 130 D HA 0.084 4.724 4.640 0.000 0.000 0.303 130 D C -0.366 175.949 176.300 0.025 0.000 1.278 130 D CA -0.686 53.324 54.000 0.016 0.000 0.852 130 D CB -0.446 40.364 40.800 0.017 0.000 1.375 130 D HN -0.230 nan 8.370 nan 0.000 0.453 131 D N -0.860 119.556 120.400 0.027 0.000 2.392 131 D HA -0.121 4.519 4.640 0.000 0.000 0.228 131 D C 1.251 177.574 176.300 0.040 0.000 1.003 131 D CA 0.975 54.997 54.000 0.037 0.000 0.917 131 D CB -0.422 40.399 40.800 0.035 0.000 0.890 131 D HN 0.287 nan 8.370 nan 0.000 0.532 132 S N -0.685 115.036 115.700 0.035 0.000 2.496 132 S HA -0.018 4.452 4.470 0.000 0.000 0.224 132 S C 0.873 175.500 174.600 0.045 0.000 0.996 132 S CA -0.541 57.680 58.200 0.035 0.000 0.927 132 S CB -0.449 62.769 63.200 0.029 0.000 0.774 132 S HN 0.221 nan 8.310 nan 0.000 0.524 133 L N 3.436 124.691 121.223 0.053 0.000 2.401 133 L HA 0.349 4.689 4.340 0.000 0.000 0.283 133 L C 0.260 177.179 176.870 0.081 0.000 1.151 133 L CA -0.175 54.707 54.840 0.070 0.000 0.942 133 L CB -0.245 41.861 42.059 0.079 0.000 1.283 133 L HN 0.293 nan 8.230 nan 0.000 0.442 134 E N 6.066 126.310 120.200 0.073 0.000 2.585 134 E HA 0.005 4.355 4.350 0.000 0.000 0.252 134 E C -2.097 174.563 176.600 0.098 0.000 0.981 134 E CA -1.237 55.206 56.400 0.072 0.000 0.943 134 E CB 0.509 30.237 29.700 0.046 0.000 0.923 134 E HN 0.418 nan 8.360 nan 0.000 0.486 135 P HA -0.051 nan 4.420 nan 0.000 0.269 135 P C -0.031 177.345 177.300 0.127 0.000 1.215 135 P CA -0.132 63.052 63.100 0.141 0.000 0.780 135 P CB 0.377 32.148 31.700 0.119 0.000 0.898 136 F N 2.334 122.311 119.950 0.045 0.000 2.091 136 F HA -0.247 4.281 4.527 0.001 0.000 0.299 136 F C 1.905 177.681 175.800 -0.040 0.000 1.103 136 F CA 1.604 59.577 58.000 -0.044 0.000 1.228 136 F CB -0.681 38.175 39.000 -0.240 0.000 0.984 136 F HN 0.216 nan 8.300 nan 0.000 0.477 137 F N 1.220 121.069 119.950 -0.168 0.000 2.216 137 F HA -0.187 4.340 4.527 0.000 0.000 0.300 137 F C 2.322 177.999 175.800 -0.205 0.000 1.085 137 F CA 1.903 59.767 58.000 -0.226 0.000 1.326 137 F CB -0.577 38.386 39.000 -0.062 0.000 1.027 137 F HN 0.033 nan 8.300 nan 0.000 0.497 138 D N -0.811 119.571 120.400 -0.031 0.000 2.117 138 D HA -0.136 4.504 4.640 0.000 0.000 0.198 138 D C 2.358 178.555 176.300 -0.173 0.000 0.982 138 D CA 1.612 55.586 54.000 -0.044 0.000 0.828 138 D CB -0.199 40.627 40.800 0.043 0.000 0.967 138 D HN 0.238 nan 8.370 nan 0.000 0.464 139 S N 1.178 116.741 115.700 -0.229 0.000 2.368 139 S HA -0.150 4.320 4.470 0.000 0.000 0.225 139 S C 1.950 176.329 174.600 -0.368 0.000 1.030 139 S CA 0.425 58.476 58.200 -0.248 0.000 0.999 139 S CB -0.319 62.742 63.200 -0.232 0.000 0.844 139 S HN 0.150 nan 8.310 nan 0.000 0.459 140 L N 2.216 123.067 121.223 -0.620 0.000 1.970 140 L HA -0.081 4.259 4.340 0.000 0.000 0.212 140 L C 2.269 178.868 176.870 -0.451 0.000 1.071 140 L CA 1.771 56.224 54.840 -0.644 0.000 0.751 140 L CB -0.953 40.539 42.059 -0.943 0.000 0.889 140 L HN 0.150 nan 8.230 nan 0.000 0.432 141 V N -0.151 119.479 119.914 -0.474 0.000 2.343 141 V HA -0.313 3.807 4.120 0.000 0.000 0.247 141 V C 2.625 178.628 176.094 -0.152 0.000 1.051 141 V CA 2.189 64.323 62.300 -0.276 0.000 1.036 141 V CB -0.703 31.002 31.823 -0.197 0.000 0.654 141 V HN 0.484 nan 8.190 nan 0.000 0.451 142 K N -0.421 119.894 120.400 -0.141 0.000 2.147 142 K HA -0.185 4.135 4.320 0.000 0.000 0.205 142 K C 2.081 178.622 176.600 -0.097 0.000 1.049 142 K CA 1.421 57.656 56.287 -0.086 0.000 0.936 142 K CB -0.135 32.324 32.500 -0.070 0.000 0.722 142 K HN 0.554 nan 8.250 nan 0.000 0.446 143 Q N -0.071 119.642 119.800 -0.145 0.000 2.408 143 Q HA 0.003 4.343 4.340 0.000 0.000 0.205 143 Q C 0.695 176.586 176.000 -0.182 0.000 0.919 143 Q CA 0.614 56.331 55.803 -0.144 0.000 0.932 143 Q CB 0.856 29.508 28.738 -0.144 0.000 1.058 143 Q HN 0.334 nan 8.270 nan 0.000 0.517 144 T N -4.149 110.287 114.554 -0.198 0.000 2.645 144 T HA 0.272 4.622 4.350 0.000 0.000 0.273 144 T C 0.019 174.605 174.700 -0.190 0.000 0.960 144 T CA -0.714 61.239 62.100 -0.245 0.000 1.051 144 T CB 0.746 69.506 68.868 -0.179 0.000 1.366 144 T HN 0.105 nan 8.240 nan 0.000 0.536 145 H N -1.147 117.890 119.070 -0.056 0.000 2.528 145 H HA 0.491 5.047 4.556 -0.000 0.000 0.282 145 H C -0.034 175.274 175.328 -0.034 0.000 1.097 145 H CA -0.583 55.443 56.048 -0.038 0.000 1.121 145 H CB 0.549 30.298 29.762 -0.021 0.000 1.590 145 H HN 0.196 nan 8.280 nan 0.000 0.553 146 V N 3.446 123.380 119.914 0.033 0.000 2.540 146 V HA -0.009 4.111 4.120 0.000 0.000 0.297 146 V C -1.791 174.320 176.094 0.029 0.000 1.024 146 V CA -1.185 61.121 62.300 0.010 0.000 1.105 146 V CB 0.529 32.306 31.823 -0.075 0.000 0.938 146 V HN 0.199 nan 8.190 nan 0.000 0.482 147 P HA 0.055 nan 4.420 nan 0.000 0.269 147 P C -0.133 177.258 177.300 0.152 0.000 1.215 147 P CA -0.266 62.890 63.100 0.092 0.000 0.780 147 P CB 0.298 32.053 31.700 0.091 0.000 0.898 148 N N 2.753 121.555 118.700 0.170 0.000 2.971 148 N HA 0.215 4.955 4.740 0.000 0.000 0.294 148 N C -0.916 174.800 175.510 0.343 0.000 1.210 148 N CA 0.292 53.520 53.050 0.297 0.000 1.157 148 N CB -1.182 37.439 38.487 0.224 0.000 1.450 148 N HN 0.343 nan 8.380 nan 0.000 0.527 149 L N 1.567 123.051 121.223 0.434 0.000 2.724 149 L HA 0.613 4.953 4.340 0.000 0.000 0.258 149 L C -1.940 175.125 176.870 0.325 0.000 0.967 149 L CA -0.921 54.061 54.840 0.236 0.000 0.891 149 L CB 1.020 43.146 42.059 0.112 0.000 1.456 149 L HN 0.166 nan 8.230 nan 0.000 0.416 150 F N 0.861 120.820 119.950 0.015 0.000 2.654 150 F HA 0.886 5.413 4.527 -0.000 0.000 0.308 150 F C -1.245 174.549 175.800 -0.009 0.000 1.108 150 F CA -0.264 57.731 58.000 -0.008 0.000 0.957 150 F CB 1.594 40.498 39.000 -0.160 0.000 1.309 150 F HN 0.517 nan 8.300 nan 0.000 0.446 151 S N 2.277 118.073 115.700 0.160 0.000 2.570 151 S HA 0.884 5.354 4.470 0.000 0.000 0.286 151 S C -1.548 173.164 174.600 0.186 0.000 1.099 151 S CA -0.870 57.316 58.200 -0.024 0.000 0.913 151 S CB 2.068 65.095 63.200 -0.288 0.000 1.085 151 S HN 0.876 nan 8.310 nan 0.000 0.480 152 L N 1.482 122.775 121.223 0.116 0.000 2.385 152 L HA 0.568 4.908 4.340 0.000 0.000 0.273 152 L C -0.582 176.415 176.870 0.210 0.000 0.990 152 L CA -0.387 54.559 54.840 0.177 0.000 0.821 152 L CB 2.159 44.316 42.059 0.163 0.000 1.279 152 L HN 0.778 nan 8.230 nan 0.000 0.412 153 Q N 4.619 124.534 119.800 0.191 0.000 2.401 153 Q HA 0.496 4.836 4.340 0.000 0.000 0.260 153 Q C -1.692 174.259 176.000 -0.081 0.000 1.034 153 Q CA -0.533 55.355 55.803 0.141 0.000 0.737 153 Q CB 1.373 30.172 28.738 0.102 0.000 1.227 153 Q HN 0.612 nan 8.270 nan 0.000 0.488 154 L N 3.319 124.427 121.223 -0.191 0.000 2.275 154 L HA 0.487 4.827 4.340 0.000 0.000 0.288 154 L C -0.645 176.034 176.870 -0.318 0.000 1.046 154 L CA -0.847 53.665 54.840 -0.547 0.000 0.805 154 L CB 1.337 42.953 42.059 -0.738 0.000 1.193 154 L HN 0.667 nan 8.230 nan 0.000 0.426 155 c N 3.208 121.663 118.600 -0.242 0.000 2.225 155 c HA 0.485 5.055 4.570 0.000 0.000 0.323 155 c C 1.074 175.201 174.090 0.062 0.000 1.164 155 c CA -0.995 55.305 56.329 -0.048 0.000 1.565 155 c CB 0.034 42.525 42.510 -0.031 0.000 2.124 155 c HN 0.922 nan 8.230 nan 0.000 0.461 156 G N 1.809 110.636 108.800 0.045 0.000 2.432 156 G HA2 0.448 4.408 3.960 0.000 0.000 0.257 156 G HA3 0.448 4.408 3.960 0.000 0.000 0.257 156 G C 0.799 175.642 174.900 -0.095 0.000 1.238 156 G CA 0.249 45.369 45.100 0.034 0.000 0.838 156 G HN 0.955 nan 8.290 nan 0.000 0.547 157 A N 1.081 123.757 122.820 -0.240 0.000 2.016 157 A HA 0.417 4.737 4.320 0.000 0.000 0.217 157 A C 2.175 179.440 177.584 -0.532 0.000 1.162 157 A CA 1.620 53.325 52.037 -0.553 0.000 0.662 157 A CB -0.440 17.929 19.000 -1.052 0.000 0.812 157 A HN 2.285 nan 8.150 nan 0.000 0.450 158 G N -2.343 106.303 108.800 -0.257 0.000 2.195 158 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 158 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 158 G C 0.112 175.157 174.900 0.242 0.000 0.984 158 G CA 0.444 45.566 45.100 0.037 0.000 0.633 158 G HN 1.396 nan 8.290 nan 0.000 0.525 159 F N -1.209 118.789 119.950 0.079 0.000 2.662 159 F HA 0.844 5.371 4.527 0.000 0.000 0.312 159 F C -2.612 173.195 175.800 0.012 0.000 1.113 159 F CA -2.752 55.274 58.000 0.044 0.000 0.951 159 F CB 0.517 39.539 39.000 0.037 0.000 1.344 159 F HN -0.003 nan 8.300 nan 0.000 0.462 160 P HA 0.417 nan 4.420 nan 0.000 0.274 160 P C -1.275 176.081 177.300 0.094 0.000 1.231 160 P CA -0.179 62.951 63.100 0.051 0.000 0.790 160 P CB 1.704 33.422 31.700 0.031 0.000 0.951 161 L N 2.090 123.323 121.223 0.017 0.000 2.385 161 L HA 0.406 4.746 4.340 0.000 0.000 0.273 161 L C 0.940 177.821 176.870 0.018 0.000 0.990 161 L CA -0.983 53.877 54.840 0.033 0.000 0.821 161 L CB 1.843 43.889 42.059 -0.021 0.000 1.279 161 L HN 0.463 nan 8.230 nan 0.000 0.412 162 N N 1.853 120.571 118.700 0.030 0.000 2.364 162 N HA 0.048 4.788 4.740 0.000 0.000 0.264 162 N C 0.388 175.904 175.510 0.011 0.000 1.263 162 N CA -0.524 52.534 53.050 0.013 0.000 0.959 162 N CB 1.193 39.689 38.487 0.016 0.000 1.204 162 N HN 0.734 nan 8.380 nan 0.000 0.550 163 Q N -0.215 119.588 119.800 0.005 0.000 2.124 163 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 163 Q C 2.006 178.021 176.000 0.024 0.000 0.977 163 Q CA 1.672 57.483 55.803 0.013 0.000 0.850 163 Q CB -0.112 28.630 28.738 0.008 0.000 0.901 163 Q HN 0.761 nan 8.270 nan 0.000 0.429 164 S N 0.121 115.833 115.700 0.019 0.000 2.359 164 S HA -0.225 4.245 4.470 0.000 0.000 0.224 164 S C 1.578 176.195 174.600 0.029 0.000 1.035 164 S CA 1.692 59.904 58.200 0.021 0.000 1.018 164 S CB -0.142 63.067 63.200 0.016 0.000 0.876 164 S HN 0.448 nan 8.310 nan 0.000 0.448 165 E N -0.001 120.219 120.200 0.033 0.000 2.051 165 E HA -0.082 4.268 4.350 0.000 0.000 0.192 165 E C 2.183 178.802 176.600 0.032 0.000 0.991 165 E CA 1.491 57.915 56.400 0.041 0.000 0.799 165 E CB -0.222 29.515 29.700 0.060 0.000 0.748 165 E HN 0.410 nan 8.360 nan 0.000 0.449 166 V N 1.286 121.214 119.914 0.025 0.000 2.515 166 V HA -0.222 3.898 4.120 0.000 0.000 0.250 166 V C 2.185 178.307 176.094 0.046 0.000 1.058 166 V CA 1.318 63.630 62.300 0.019 0.000 1.064 166 V CB -0.387 31.447 31.823 0.017 0.000 0.675 166 V HN 0.263 nan 8.190 nan 0.000 0.461 167 L N 0.020 121.281 121.223 0.064 0.000 2.156 167 L HA -0.024 4.316 4.340 0.000 0.000 0.208 167 L C 2.386 179.290 176.870 0.056 0.000 1.095 167 L CA 1.354 56.245 54.840 0.086 0.000 0.770 167 L CB -0.483 41.619 42.059 0.072 0.000 0.914 167 L HN 0.352 nan 8.230 nan 0.000 0.439 168 A N -1.610 121.232 122.820 0.037 0.000 2.267 168 A HA 0.187 4.507 4.320 0.000 0.000 0.213 168 A C 1.023 178.617 177.584 0.018 0.000 1.192 168 A CA -0.008 52.044 52.037 0.026 0.000 0.851 168 A CB 0.083 19.098 19.000 0.025 0.000 0.881 168 A HN 0.249 nan 8.150 nan 0.000 0.494 169 S N -0.470 115.238 115.700 0.014 0.000 2.608 169 S HA 0.482 4.952 4.470 0.000 0.000 0.291 169 S C -0.146 174.446 174.600 -0.014 0.000 1.146 169 S CA -0.497 57.706 58.200 0.006 0.000 1.043 169 S CB 1.835 65.040 63.200 0.009 0.000 1.037 169 S HN 0.084 nan 8.310 nan 0.000 0.520 170 V N 2.468 122.372 119.914 -0.016 0.000 2.455 170 V HA 0.301 4.421 4.120 0.000 0.000 0.273 170 V C 1.365 177.452 176.094 -0.010 0.000 1.045 170 V CA 0.200 62.483 62.300 -0.028 0.000 0.976 170 V CB 0.875 32.679 31.823 -0.031 0.000 0.993 170 V HN 1.156 nan 8.190 nan 0.000 0.475 171 G N 2.892 111.690 108.800 -0.002 0.000 2.838 171 G HA2 0.543 4.503 3.960 0.000 0.000 0.210 171 G HA3 0.543 4.503 3.960 0.000 0.000 0.210 171 G C 0.558 175.506 174.900 0.080 0.000 1.153 171 G CA 0.656 45.822 45.100 0.111 0.000 0.778 171 G HN 1.251 nan 8.290 nan 0.000 0.539 172 G N -1.190 107.603 108.800 -0.011 0.000 2.332 172 G HA2 0.387 4.347 3.960 0.000 0.000 0.265 172 G HA3 0.387 4.347 3.960 0.000 0.000 0.265 172 G C -1.377 173.496 174.900 -0.046 0.000 1.329 172 G CA -0.033 45.031 45.100 -0.060 0.000 0.949 172 G HN 0.623 nan 8.290 nan 0.000 0.476 173 S N -0.438 115.243 115.700 -0.031 0.000 2.540 173 S HA 0.707 5.177 4.470 0.000 0.000 0.275 173 S C -0.569 174.064 174.600 0.056 0.000 1.123 173 S CA -0.406 57.800 58.200 0.010 0.000 0.907 173 S CB 1.698 64.909 63.200 0.017 0.000 1.081 173 S HN 0.962 nan 8.310 nan 0.000 0.476 174 M N 4.452 124.089 119.600 0.062 0.000 2.046 174 M HA 0.504 4.984 4.480 0.000 0.000 0.309 174 M C -1.825 174.549 176.300 0.124 0.000 0.935 174 M CA -0.627 54.727 55.300 0.090 0.000 0.915 174 M CB 0.269 32.881 32.600 0.019 0.000 1.474 174 M HN 0.429 nan 8.290 nan 0.000 0.415 175 I N 6.557 127.238 120.570 0.185 0.000 2.301 175 I HA 0.275 4.445 4.170 0.000 0.000 0.292 175 I C -0.239 176.012 176.117 0.223 0.000 1.046 175 I CA -0.401 61.009 61.300 0.183 0.000 1.282 175 I CB 0.430 38.553 38.000 0.206 0.000 1.409 175 I HN 0.740 nan 8.210 nan 0.000 0.484 176 I N 5.270 125.963 120.570 0.204 0.000 2.325 176 I HA 0.351 4.521 4.170 0.000 0.000 0.291 176 I C 1.194 177.454 176.117 0.239 0.000 1.019 176 I CA 0.148 61.611 61.300 0.271 0.000 1.302 176 I CB 1.013 39.143 38.000 0.217 0.000 1.401 176 I HN 0.856 nan 8.210 nan 0.000 0.485 177 G N 3.853 112.840 108.800 0.311 0.000 2.147 177 G HA2 -0.039 3.921 3.960 0.000 0.000 0.244 177 G HA3 -0.039 3.921 3.960 0.000 0.000 0.244 177 G C 0.196 175.188 174.900 0.153 0.000 1.005 177 G CA -0.077 45.156 45.100 0.221 0.000 0.713 177 G HN 1.207 nan 8.290 nan 0.000 0.515 178 G N -1.448 107.443 108.800 0.151 0.000 2.488 178 G HA2 0.646 4.606 3.960 0.000 0.000 0.301 178 G HA3 0.646 4.606 3.960 0.000 0.000 0.301 178 G C -1.432 173.532 174.900 0.106 0.000 1.339 178 G CA -0.475 44.687 45.100 0.104 0.000 0.803 178 G HN 0.776 nan 8.290 nan 0.000 0.482 179 I N 0.701 121.321 120.570 0.082 0.000 2.582 179 I HA 0.370 4.540 4.170 0.000 0.000 0.292 179 I C -1.432 174.717 176.117 0.054 0.000 1.066 179 I CA -0.722 60.662 61.300 0.141 0.000 1.053 179 I CB 2.489 40.544 38.000 0.092 0.000 1.241 179 I HN 0.405 nan 8.210 nan 0.000 0.421 180 D N 4.810 125.296 120.400 0.143 0.000 2.408 180 D HA 0.214 4.854 4.640 0.000 0.000 0.243 180 D C 0.679 176.953 176.300 -0.044 0.000 1.075 180 D CA -0.339 53.639 54.000 -0.037 0.000 0.832 180 D CB 1.106 41.892 40.800 -0.023 0.000 1.162 180 D HN 0.522 nan 8.370 nan 0.000 0.515 181 H N 1.740 120.848 119.070 0.063 0.000 2.521 181 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 181 H C 1.841 176.984 175.328 -0.308 0.000 1.034 181 H CA 1.116 57.087 56.048 -0.129 0.000 1.278 181 H CB 0.129 29.815 29.762 -0.127 0.000 1.386 181 H HN 0.402 nan 8.280 nan 0.000 0.567 182 S N 0.296 115.938 115.700 -0.097 0.000 2.561 182 S HA 0.026 4.496 4.470 0.000 0.000 0.225 182 S C 1.848 176.342 174.600 -0.176 0.000 0.977 182 S CA 0.063 58.184 58.200 -0.131 0.000 0.926 182 S CB -0.423 62.728 63.200 -0.082 0.000 0.769 182 S HN 0.286 nan 8.310 nan 0.000 0.533 183 L N 0.164 121.234 121.223 -0.254 0.000 2.558 183 L HA 0.309 4.649 4.340 0.000 0.000 0.225 183 L C 0.540 177.309 176.870 -0.168 0.000 1.128 183 L CA -0.120 54.513 54.840 -0.345 0.000 0.868 183 L CB -0.381 41.195 42.059 -0.804 0.000 1.006 183 L HN 0.584 nan 8.230 nan 0.000 0.454 184 Y N -2.271 117.910 120.300 -0.199 0.000 2.677 184 Y HA 0.709 5.259 4.550 -0.000 0.000 0.334 184 Y C -0.418 175.502 175.900 0.034 0.000 1.154 184 Y CA -1.576 56.516 58.100 -0.015 0.000 1.070 184 Y CB 0.913 39.447 38.460 0.124 0.000 1.294 184 Y HN -0.119 nan 8.280 nan 0.000 0.475 185 T N -1.090 113.582 114.554 0.196 0.000 2.907 185 T HA 0.778 5.128 4.350 0.000 0.000 0.292 185 T C 0.300 175.137 174.700 0.228 0.000 1.043 185 T CA -0.287 61.859 62.100 0.077 0.000 1.003 185 T CB 1.101 70.004 68.868 0.058 0.000 1.084 185 T HN 2.291 nan 8.240 nan 0.000 0.483 186 G N 1.593 110.480 108.800 0.146 0.000 2.593 186 G HA2 -0.031 3.929 3.960 0.000 0.000 0.237 186 G HA3 -0.031 3.929 3.960 0.000 0.000 0.237 186 G C -0.219 174.848 174.900 0.279 0.000 1.312 186 G CA -0.274 44.939 45.100 0.189 0.000 0.896 186 G HN 1.232 nan 8.290 nan 0.000 0.574 187 S N -0.846 115.004 115.700 0.250 0.000 2.690 187 S HA 0.710 5.180 4.470 0.000 0.000 0.291 187 S C 0.302 174.962 174.600 0.099 0.000 1.138 187 S CA -0.585 57.710 58.200 0.159 0.000 1.013 187 S CB 1.513 64.708 63.200 -0.008 0.000 1.053 187 S HN 0.652 nan 8.310 nan 0.000 0.539 188 L N 1.592 122.730 121.223 -0.142 0.000 2.289 188 L HA 0.421 4.761 4.340 0.000 0.000 0.285 188 L C -1.293 175.238 176.870 -0.565 0.000 1.049 188 L CA -0.295 54.318 54.840 -0.377 0.000 0.804 188 L CB 0.691 42.431 42.059 -0.531 0.000 1.195 188 L HN 0.643 nan 8.230 nan 0.000 0.428 189 W N 2.661 123.547 121.300 -0.690 0.000 2.632 189 W HA 0.464 5.124 4.660 0.001 0.000 0.328 189 W C -0.789 175.123 176.519 -1.012 0.000 1.044 189 W CA -0.254 56.521 57.345 -0.950 0.000 1.225 189 W CB 1.207 29.735 29.460 -1.553 0.000 1.396 189 W HN 0.201 nan 8.180 nan 0.000 0.499 190 Y N 1.408 121.523 120.300 -0.307 0.000 2.377 190 Y HA 0.545 5.096 4.550 0.001 0.000 0.339 190 Y C 0.544 176.629 175.900 0.308 0.000 1.011 190 Y CA -0.839 57.259 58.100 -0.004 0.000 1.093 190 Y CB 2.167 40.599 38.460 -0.047 0.000 1.201 190 Y HN 0.170 nan 8.280 nan 0.000 0.455 191 T N 4.456 119.354 114.554 0.574 0.000 2.856 191 T HA 0.546 4.896 4.350 0.000 0.000 0.283 191 T C -2.895 171.991 174.700 0.311 0.000 1.008 191 T CA -2.703 59.686 62.100 0.482 0.000 0.997 191 T CB 1.164 70.264 68.868 0.386 0.000 0.992 191 T HN 0.252 nan 8.240 nan 0.000 0.454 192 P HA 0.346 nan 4.420 nan 0.000 0.275 192 P C -0.526 176.882 177.300 0.180 0.000 1.228 192 P CA -0.370 62.835 63.100 0.175 0.000 0.786 192 P CB 0.368 32.148 31.700 0.134 0.000 0.927 193 I N 3.236 123.911 120.570 0.176 0.000 2.363 193 I HA 0.139 4.309 4.170 0.000 0.000 0.292 193 I C 2.005 178.218 176.117 0.160 0.000 1.075 193 I CA -0.062 61.363 61.300 0.208 0.000 1.333 193 I CB 0.498 38.643 38.000 0.242 0.000 1.415 193 I HN 0.453 nan 8.210 nan 0.000 0.502 194 R N 5.587 126.194 120.500 0.178 0.000 2.083 194 R HA -0.007 4.333 4.340 0.000 0.000 0.237 194 R C 0.800 177.160 176.300 0.101 0.000 1.137 194 R CA 1.370 57.555 56.100 0.142 0.000 0.951 194 R CB 0.304 30.709 30.300 0.175 0.000 0.851 194 R HN 0.548 nan 8.270 nan 0.000 0.434 195 R N 0.321 120.914 120.500 0.155 0.000 2.584 195 R HA 0.110 4.450 4.340 0.000 0.000 0.276 195 R C -1.567 174.803 176.300 0.116 0.000 1.046 195 R CA -0.416 55.708 56.100 0.038 0.000 0.906 195 R CB 1.769 31.976 30.300 -0.155 0.000 1.215 195 R HN 0.116 nan 8.270 nan 0.000 0.449 196 E N 4.691 124.776 120.200 -0.190 0.000 1.814 196 E HA 0.073 4.423 4.350 0.000 0.000 0.264 196 E C -0.050 176.385 176.600 -0.275 0.000 1.179 196 E CA 0.046 56.041 56.400 -0.675 0.000 0.972 196 E CB 0.265 29.252 29.700 -1.189 0.000 1.077 196 E HN 0.462 nan 8.360 nan 0.000 0.417 197 W N 1.900 123.085 121.300 -0.192 0.000 4.502 197 W HA 0.183 4.842 4.660 -0.000 0.000 0.167 197 W C -0.318 176.196 176.519 -0.008 0.000 3.449 197 W CA -0.282 57.028 57.345 -0.059 0.000 1.214 197 W CB -0.497 28.929 29.460 -0.056 0.000 2.088 197 W HN 0.068 nan 8.180 nan 0.000 0.386 198 Y N 0.511 120.597 120.300 -0.357 0.000 2.344 198 Y HA 0.343 4.893 4.550 0.000 0.000 0.330 198 Y C -0.204 175.634 175.900 -0.104 0.000 1.330 198 Y CA -0.383 57.523 58.100 -0.322 0.000 1.479 198 Y CB 0.125 38.244 38.460 -0.568 0.000 1.428 198 Y HN -0.171 nan 8.280 nan 0.000 0.544 199 Y N 1.010 121.510 120.300 0.332 0.000 2.691 199 Y HA 0.138 4.687 4.550 -0.000 0.000 0.338 199 Y C 0.268 176.322 175.900 0.256 0.000 1.148 199 Y CA -0.415 57.902 58.100 0.363 0.000 1.430 199 Y CB -0.065 38.637 38.460 0.404 0.000 1.303 199 Y HN 0.403 nan 8.280 nan 0.000 0.499 200 E N 3.111 123.514 120.200 0.338 0.000 2.249 200 E HA 0.549 4.899 4.350 0.000 0.000 0.280 200 E C -0.882 175.874 176.600 0.259 0.000 1.016 200 E CA -0.661 55.903 56.400 0.274 0.000 0.830 200 E CB 1.032 30.962 29.700 0.384 0.000 1.081 200 E HN 0.415 nan 8.360 nan 0.000 0.395 201 V N 1.418 121.450 119.914 0.197 0.000 3.156 201 V HA 0.647 4.767 4.120 0.000 0.000 0.311 201 V C -0.572 175.595 176.094 0.122 0.000 1.208 201 V CA -1.011 61.387 62.300 0.163 0.000 1.063 201 V CB 1.633 33.544 31.823 0.147 0.000 1.098 201 V HN 0.674 nan 8.190 nan 0.000 0.452 202 I N 1.453 122.076 120.570 0.088 0.000 2.447 202 I HA 0.488 4.658 4.170 0.000 0.000 0.287 202 I C -0.838 175.291 176.117 0.019 0.000 1.023 202 I CA -0.418 60.927 61.300 0.075 0.000 1.083 202 I CB 1.884 39.937 38.000 0.089 0.000 1.245 202 I HN 0.508 nan 8.210 nan 0.000 0.434 203 I N 6.573 127.162 120.570 0.032 0.000 2.365 203 I HA 0.134 4.304 4.170 0.000 0.000 0.291 203 I C 1.092 177.257 176.117 0.081 0.000 1.004 203 I CA -0.249 61.043 61.300 -0.013 0.000 1.311 203 I CB 1.712 39.688 38.000 -0.040 0.000 1.401 203 I HN 0.486 nan 8.210 nan 0.000 0.491 204 V N 2.807 122.741 119.914 0.033 0.000 3.605 204 V HA 0.430 4.550 4.120 0.000 0.000 0.284 204 V C 0.414 176.550 176.094 0.070 0.000 1.386 204 V CA 0.022 62.366 62.300 0.073 0.000 1.053 204 V CB -0.082 31.748 31.823 0.013 0.000 0.857 204 V HN 0.890 nan 8.190 nan 0.000 0.436 205 R N -0.528 119.960 120.500 -0.020 0.000 2.664 205 R HA 0.658 4.998 4.340 0.000 0.000 0.260 205 R C -2.575 173.558 176.300 -0.278 0.000 1.062 205 R CA -0.351 55.666 56.100 -0.139 0.000 0.902 205 R CB 2.468 32.465 30.300 -0.505 0.000 1.258 205 R HN 0.027 nan 8.270 nan 0.000 0.465 206 V N 2.609 122.304 119.914 -0.365 0.000 2.686 206 V HA 0.468 4.588 4.120 0.000 0.000 0.306 206 V C -0.875 175.131 176.094 -0.147 0.000 1.065 206 V CA -0.688 61.407 62.300 -0.343 0.000 0.894 206 V CB 2.037 33.457 31.823 -0.672 0.000 1.004 206 V HN 0.784 nan 8.190 nan 0.000 0.424 207 E N 4.329 124.495 120.200 -0.057 0.000 2.288 207 E HA 0.627 4.977 4.350 0.000 0.000 0.268 207 E C -1.482 175.109 176.600 -0.015 0.000 0.885 207 E CA -0.871 55.520 56.400 -0.016 0.000 0.767 207 E CB 2.675 32.406 29.700 0.050 0.000 1.220 207 E HN 0.368 nan 8.360 nan 0.000 0.427 208 I N 3.020 123.589 120.570 -0.001 0.000 2.411 208 I HA 0.203 4.373 4.170 0.000 0.000 0.284 208 I C -0.257 175.886 176.117 0.043 0.000 1.012 208 I CA -0.759 60.554 61.300 0.021 0.000 1.119 208 I CB 0.695 38.701 38.000 0.010 0.000 1.261 208 I HN 0.584 nan 8.210 nan 0.000 0.448 209 N N 5.103 123.844 118.700 0.069 0.000 2.705 209 N HA -0.207 4.533 4.740 0.000 0.000 0.255 209 N C 1.253 176.793 175.510 0.049 0.000 1.008 209 N CA 1.366 54.459 53.050 0.072 0.000 0.742 209 N CB -0.740 37.794 38.487 0.078 0.000 0.906 209 N HN 1.114 nan 8.380 nan 0.000 0.541 210 G N -1.077 107.750 108.800 0.045 0.000 2.220 210 G HA2 -0.392 3.568 3.960 0.000 0.000 0.269 210 G HA3 -0.392 3.568 3.960 0.000 0.000 0.269 210 G C -0.023 174.889 174.900 0.019 0.000 0.977 210 G CA 0.800 45.923 45.100 0.039 0.000 0.634 210 G HN 0.756 nan 8.290 nan 0.000 0.539 211 Q N 0.873 120.681 119.800 0.013 0.000 2.274 211 Q HA 0.449 4.789 4.340 0.000 0.000 0.256 211 Q C -0.547 175.443 176.000 -0.015 0.000 0.927 211 Q CA -0.676 55.126 55.803 -0.002 0.000 0.939 211 Q CB 0.651 29.389 28.738 -0.000 0.000 1.201 211 Q HN 0.196 nan 8.270 nan 0.000 0.426 212 D N 3.699 124.082 120.400 -0.029 0.000 2.450 212 D HA -0.071 4.569 4.640 0.000 0.000 0.247 212 D C 0.692 176.985 176.300 -0.012 0.000 1.162 212 D CA -0.020 53.956 54.000 -0.040 0.000 0.879 212 D CB 0.874 41.640 40.800 -0.057 0.000 1.163 212 D HN 0.625 nan 8.370 nan 0.000 0.472 213 L N 4.188 125.416 121.223 0.008 0.000 2.353 213 L HA -0.037 4.303 4.340 0.000 0.000 0.220 213 L C 1.443 178.352 176.870 0.065 0.000 1.133 213 L CA 1.123 55.990 54.840 0.044 0.000 0.798 213 L CB -0.865 41.247 42.059 0.087 0.000 0.922 213 L HN 0.771 nan 8.230 nan 0.000 0.445 214 K N -0.366 120.071 120.400 0.063 0.000 3.148 214 K HA -0.242 4.078 4.320 0.000 0.000 0.267 214 K C -0.231 176.368 176.600 -0.001 0.000 0.996 214 K CA 0.499 56.800 56.287 0.023 0.000 0.737 214 K CB -0.913 31.581 32.500 -0.010 0.000 1.308 214 K HN 0.340 nan 8.250 nan 0.000 0.470 215 M N 0.341 119.944 119.600 0.005 0.000 2.654 215 M HA 0.177 4.657 4.480 0.000 0.000 0.310 215 M C 0.211 176.318 176.300 -0.321 0.000 1.211 215 M CA -0.853 54.343 55.300 -0.172 0.000 0.947 215 M CB 0.932 33.391 32.600 -0.236 0.000 1.647 215 M HN 0.084 nan 8.290 nan 0.000 0.481 216 D N 1.239 121.464 120.400 -0.292 0.000 2.472 216 D HA -0.037 4.603 4.640 0.000 0.000 0.248 216 D C 1.066 177.107 176.300 -0.431 0.000 1.174 216 D CA -0.046 53.801 54.000 -0.255 0.000 0.883 216 D CB 0.936 41.624 40.800 -0.186 0.000 1.149 216 D HN 0.861 nan 8.370 nan 0.000 0.488 217 c N 3.910 122.324 118.600 -0.310 0.000 2.443 217 c HA 0.023 4.593 4.570 0.000 0.000 0.290 217 c C 1.970 175.959 174.090 -0.168 0.000 1.476 217 c CA -0.149 56.006 56.329 -0.290 0.000 1.772 217 c CB -0.639 41.861 42.510 -0.018 0.000 1.714 217 c HN 0.573 nan 8.230 nan 0.000 0.562 218 K N 0.688 121.014 120.400 -0.123 0.000 2.228 218 K HA -0.037 4.283 4.320 0.000 0.000 0.202 218 K C 2.150 178.757 176.600 0.010 0.000 1.051 218 K CA 0.987 57.285 56.287 0.018 0.000 0.960 218 K CB -0.124 32.418 32.500 0.070 0.000 0.743 218 K HN 0.593 nan 8.250 nan 0.000 0.458 219 E N 0.026 120.129 120.200 -0.161 0.000 2.204 219 E HA -0.178 4.172 4.350 0.000 0.000 0.195 219 E C 1.673 178.291 176.600 0.030 0.000 0.990 219 E CA 1.137 57.462 56.400 -0.126 0.000 0.821 219 E CB -0.125 29.422 29.700 -0.255 0.000 0.750 219 E HN 0.533 nan 8.360 nan 0.000 0.477 220 Y N 0.603 120.932 120.300 0.047 0.000 2.439 220 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 220 Y C 1.428 177.354 175.900 0.044 0.000 1.130 220 Y CA 0.189 58.309 58.100 0.033 0.000 1.254 220 Y CB 0.239 38.702 38.460 0.005 0.000 1.000 220 Y HN 0.008 nan 8.280 nan 0.000 0.554 221 N N -0.857 117.967 118.700 0.207 0.000 2.351 221 N HA -0.039 4.701 4.740 0.000 0.000 0.254 221 N C -0.816 174.767 175.510 0.121 0.000 1.241 221 N CA -0.185 52.956 53.050 0.151 0.000 0.883 221 N CB 0.129 38.716 38.487 0.167 0.000 1.202 221 N HN 0.163 nan 8.380 nan 0.000 0.512 222 Y N 2.960 123.225 120.300 -0.058 0.000 2.802 222 Y HA -0.043 4.507 4.550 0.000 0.000 0.351 222 Y C 1.046 176.760 175.900 -0.310 0.000 1.237 222 Y CA 0.655 58.606 58.100 -0.248 0.000 1.599 222 Y CB -0.423 37.916 38.460 -0.203 0.000 1.214 222 Y HN 0.366 nan 8.280 nan 0.000 0.520 223 D N 1.943 121.866 120.400 -0.794 0.000 3.621 223 D HA -0.211 4.429 4.640 0.000 0.000 0.218 223 D C -0.952 175.303 176.300 -0.074 0.000 0.921 223 D CA 1.826 55.467 54.000 -0.598 0.000 2.207 223 D CB -1.166 39.254 40.800 -0.633 0.000 1.206 223 D HN 0.723 nan 8.370 nan 0.000 0.525 224 K N -1.209 119.143 120.400 -0.080 0.000 2.711 224 K HA 0.712 5.032 4.320 0.000 0.000 0.294 224 K C -1.781 174.803 176.600 -0.026 0.000 1.037 224 K CA -0.821 55.483 56.287 0.027 0.000 0.858 224 K CB 1.611 34.124 32.500 0.021 0.000 1.521 224 K HN 0.065 nan 8.250 nan 0.000 0.386 225 S N 0.856 116.565 115.700 0.015 0.000 2.672 225 S HA 0.624 5.094 4.470 0.000 0.000 0.291 225 S C -0.705 173.903 174.600 0.014 0.000 1.145 225 S CA -0.821 57.383 58.200 0.007 0.000 1.013 225 S CB 0.469 63.699 63.200 0.049 0.000 1.017 225 S HN 0.591 nan 8.310 nan 0.000 0.487 226 I N -0.514 120.045 120.570 -0.019 0.000 3.042 226 I HA 0.834 5.005 4.170 0.000 0.000 0.310 226 I C -1.274 174.909 176.117 0.110 0.000 1.117 226 I CA -1.282 60.043 61.300 0.042 0.000 1.003 226 I CB 1.840 39.790 38.000 -0.083 0.000 1.228 226 I HN 0.257 nan 8.210 nan 0.000 0.443 227 V N 2.450 122.494 119.914 0.217 0.000 2.347 227 V HA 0.431 4.551 4.120 0.000 0.000 0.280 227 V C -1.050 175.200 176.094 0.261 0.000 1.021 227 V CA 0.026 62.468 62.300 0.237 0.000 0.847 227 V CB 0.957 32.934 31.823 0.258 0.000 0.990 227 V HN 0.762 nan 8.190 nan 0.000 0.444 228 D N 2.792 123.302 120.400 0.182 0.000 2.473 228 D HA 0.263 4.903 4.640 0.000 0.000 0.253 228 D C 1.060 177.428 176.300 0.113 0.000 1.233 228 D CA -0.097 53.994 54.000 0.151 0.000 0.908 228 D CB 2.045 42.915 40.800 0.117 0.000 1.170 228 D HN 0.451 nan 8.370 nan 0.000 0.558 229 S N 1.503 117.256 115.700 0.088 0.000 2.447 229 S HA -0.013 4.457 4.470 0.000 0.000 0.233 229 S C 1.815 176.445 174.600 0.050 0.000 1.006 229 S CA 0.631 58.870 58.200 0.065 0.000 0.957 229 S CB 0.005 63.209 63.200 0.007 0.000 0.773 229 S HN 0.436 nan 8.310 nan 0.000 0.507 230 G N 0.406 109.218 108.800 0.019 0.000 3.088 230 G HA2 0.293 4.253 3.960 0.000 0.000 0.212 230 G HA3 0.293 4.253 3.960 0.000 0.000 0.212 230 G C 0.054 174.955 174.900 0.002 0.000 1.173 230 G CA -0.056 45.028 45.100 -0.026 0.000 0.779 230 G HN 0.460 nan 8.290 nan 0.000 0.540 231 T N 0.050 114.627 114.554 0.039 0.000 2.797 231 T HA 0.371 4.721 4.350 0.000 0.000 0.279 231 T C 1.298 176.029 174.700 0.051 0.000 0.991 231 T CA -0.366 61.756 62.100 0.037 0.000 0.979 231 T CB 2.005 70.894 68.868 0.036 0.000 0.943 231 T HN -0.030 nan 8.240 nan 0.000 0.444 232 T N 3.421 117.999 114.554 0.041 0.000 2.639 232 T HA -0.030 4.320 4.350 0.000 0.000 0.261 232 T C 1.191 175.918 174.700 0.045 0.000 1.053 232 T CA 1.002 63.132 62.100 0.050 0.000 1.158 232 T CB -0.131 68.757 68.868 0.034 0.000 0.863 232 T HN 0.457 nan 8.240 nan 0.000 0.413 233 N N 1.089 119.798 118.700 0.016 0.000 2.347 233 N HA 0.235 4.975 4.740 0.000 0.000 0.253 233 N C -0.551 174.958 175.510 -0.001 0.000 1.274 233 N CA -0.372 52.673 53.050 -0.007 0.000 0.941 233 N CB 0.147 38.604 38.487 -0.050 0.000 1.200 233 N HN 0.190 nan 8.380 nan 0.000 0.514 234 L N 1.382 122.592 121.223 -0.022 0.000 2.260 234 L HA 0.299 4.639 4.340 0.000 0.000 0.289 234 L C -0.276 176.576 176.870 -0.029 0.000 1.057 234 L CA -0.398 54.435 54.840 -0.011 0.000 0.811 234 L CB 0.173 42.219 42.059 -0.022 0.000 1.184 234 L HN 0.296 nan 8.230 nan 0.000 0.429 235 R N 6.411 126.898 120.500 -0.021 0.000 2.460 235 R HA 0.652 4.992 4.340 0.000 0.000 0.303 235 R C -1.227 175.072 176.300 -0.002 0.000 0.968 235 R CA -0.788 55.289 56.100 -0.038 0.000 0.889 235 R CB 2.037 32.302 30.300 -0.058 0.000 1.123 235 R HN 0.601 nan 8.270 nan 0.000 0.455 236 L N 3.199 124.444 121.223 0.037 0.000 2.370 236 L HA 0.484 4.824 4.340 0.000 0.000 0.266 236 L C -2.391 174.545 176.870 0.109 0.000 1.002 236 L CA -2.727 52.174 54.840 0.101 0.000 0.818 236 L CB 2.398 44.572 42.059 0.191 0.000 1.325 236 L HN 0.230 nan 8.230 nan 0.000 0.418 237 P HA -0.039 nan 4.420 nan 0.000 0.265 237 P C 0.317 177.723 177.300 0.177 0.000 1.187 237 P CA 0.033 63.209 63.100 0.127 0.000 0.766 237 P CB 0.639 32.447 31.700 0.179 0.000 0.820 238 K N 3.962 124.452 120.400 0.150 0.000 2.097 238 K HA -0.294 4.026 4.320 0.000 0.000 0.214 238 K C 1.429 178.154 176.600 0.208 0.000 1.052 238 K CA 2.043 58.440 56.287 0.184 0.000 0.932 238 K CB -0.125 32.451 32.500 0.125 0.000 0.716 238 K HN 0.267 nan 8.250 nan 0.000 0.455 239 K N -0.097 120.388 120.400 0.141 0.000 2.057 239 K HA -0.084 4.236 4.320 0.000 0.000 0.206 239 K C 2.046 178.708 176.600 0.103 0.000 1.050 239 K CA 1.382 57.723 56.287 0.090 0.000 0.935 239 K CB 0.051 32.565 32.500 0.024 0.000 0.715 239 K HN 0.017 nan 8.250 nan 0.000 0.439 240 V N 0.996 120.999 119.914 0.149 0.000 2.307 240 V HA -0.235 3.885 4.120 0.000 0.000 0.245 240 V C 1.941 178.121 176.094 0.143 0.000 1.045 240 V CA 1.635 64.041 62.300 0.178 0.000 1.024 240 V CB -0.515 31.461 31.823 0.255 0.000 0.651 240 V HN 0.236 nan 8.190 nan 0.000 0.449 241 F N 1.514 121.503 119.950 0.065 0.000 2.091 241 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 241 F C 2.470 178.305 175.800 0.060 0.000 1.103 241 F CA 2.059 60.095 58.000 0.059 0.000 1.228 241 F CB -0.281 38.755 39.000 0.060 0.000 0.984 241 F HN 0.128 nan 8.300 nan 0.000 0.477 242 E N 0.729 120.905 120.200 -0.040 0.000 2.058 242 E HA -0.202 4.148 4.350 0.000 0.000 0.194 242 E C 2.450 178.943 176.600 -0.177 0.000 0.997 242 E CA 1.365 57.685 56.400 -0.135 0.000 0.801 242 E CB -1.168 28.546 29.700 0.023 0.000 0.746 242 E HN 0.496 nan 8.360 nan 0.000 0.450 243 A N 1.282 124.049 122.820 -0.088 0.000 1.933 243 A HA -0.060 4.260 4.320 0.000 0.000 0.218 243 A C 2.385 179.900 177.584 -0.114 0.000 1.175 243 A CA 2.037 54.029 52.037 -0.075 0.000 0.628 243 A CB -0.500 18.493 19.000 -0.011 0.000 0.814 243 A HN 0.263 nan 8.150 nan 0.000 0.444 244 A N -0.512 122.223 122.820 -0.140 0.000 1.898 244 A HA 0.040 4.360 4.320 0.000 0.000 0.216 244 A C 2.172 179.632 177.584 -0.207 0.000 1.181 244 A CA 1.703 53.653 52.037 -0.144 0.000 0.620 244 A CB -0.832 18.100 19.000 -0.114 0.000 0.819 244 A HN 0.421 nan 8.150 nan 0.000 0.442 245 V N 1.522 121.213 119.914 -0.370 0.000 2.515 245 V HA -0.269 3.851 4.120 0.000 0.000 0.250 245 V C 2.506 178.327 176.094 -0.456 0.000 1.058 245 V CA 2.193 64.236 62.300 -0.429 0.000 1.064 245 V CB -0.916 30.562 31.823 -0.575 0.000 0.675 245 V HN 0.842 nan 8.190 nan 0.000 0.461 246 K N 0.469 120.671 120.400 -0.330 0.000 2.097 246 K HA -0.151 4.169 4.320 0.000 0.000 0.205 246 K C 2.356 178.825 176.600 -0.219 0.000 1.050 246 K CA 1.871 57.995 56.287 -0.271 0.000 0.938 246 K CB -0.524 31.870 32.500 -0.177 0.000 0.718 246 K HN 0.316 nan 8.250 nan 0.000 0.442 247 S N 1.047 116.646 115.700 -0.167 0.000 2.355 247 S HA -0.028 4.442 4.470 0.000 0.000 0.222 247 S C 1.974 176.524 174.600 -0.083 0.000 1.031 247 S CA 0.820 58.958 58.200 -0.102 0.000 0.993 247 S CB -0.287 62.872 63.200 -0.067 0.000 0.859 247 S HN 0.365 nan 8.310 nan 0.000 0.453 248 I N 1.131 121.646 120.570 -0.092 0.000 2.226 248 I HA -0.192 3.978 4.170 0.000 0.000 0.245 248 I C 2.572 178.671 176.117 -0.031 0.000 1.100 248 I CA 1.228 62.546 61.300 0.031 0.000 1.374 248 I CB -0.285 37.815 38.000 0.167 0.000 1.057 248 I HN 0.265 nan 8.210 nan 0.000 0.413 249 K N 0.870 121.053 120.400 -0.361 0.000 2.026 249 K HA -0.171 4.149 4.320 0.000 0.000 0.208 249 K C 2.316 178.851 176.600 -0.109 0.000 1.048 249 K CA 1.545 57.612 56.287 -0.366 0.000 0.929 249 K CB -0.292 31.842 32.500 -0.609 0.000 0.713 249 K HN 0.313 nan 8.250 nan 0.000 0.439 250 A N 1.534 124.283 122.820 -0.117 0.000 1.873 250 A HA -0.210 4.110 4.320 0.000 0.000 0.218 250 A C 2.374 179.944 177.584 -0.024 0.000 1.193 250 A CA 2.200 54.198 52.037 -0.064 0.000 0.629 250 A CB -0.872 18.090 19.000 -0.064 0.000 0.826 250 A HN 0.378 nan 8.150 nan 0.000 0.447 251 A N -0.164 122.657 122.820 0.002 0.000 1.972 251 A HA -0.017 4.303 4.320 0.000 0.000 0.219 251 A C 2.209 179.802 177.584 0.015 0.000 1.169 251 A CA 2.084 54.138 52.037 0.027 0.000 0.635 251 A CB -0.689 18.354 19.000 0.072 0.000 0.810 251 A HN 1.109 nan 8.150 nan 0.000 0.446 252 S N -0.142 115.574 115.700 0.027 0.000 2.614 252 S HA 0.076 4.546 4.470 0.000 0.000 0.230 252 S C 1.372 175.969 174.600 -0.004 0.000 0.952 252 S CA 0.642 58.815 58.200 -0.046 0.000 0.949 252 S CB -0.487 62.645 63.200 -0.114 0.000 0.786 252 S HN 0.794 nan 8.310 nan 0.000 0.478 253 S N 1.884 117.582 115.700 -0.004 0.000 2.528 253 S HA -0.167 4.303 4.470 0.000 0.000 0.244 253 S C 1.798 176.365 174.600 -0.055 0.000 0.982 253 S CA 1.312 59.500 58.200 -0.019 0.000 0.953 253 S CB -1.535 61.648 63.200 -0.027 0.000 0.754 253 S HN 0.781 nan 8.310 nan 0.000 0.529 254 T N -1.505 113.008 114.554 -0.068 0.000 3.051 254 T HA 0.142 4.492 4.350 0.000 0.000 0.269 254 T C 0.393 175.027 174.700 -0.109 0.000 1.127 254 T CA 0.483 62.537 62.100 -0.077 0.000 1.107 254 T CB -0.311 68.515 68.868 -0.070 0.000 0.898 254 T HN 0.604 nan 8.240 nan 0.000 0.517 255 E N 0.120 120.222 120.200 -0.165 0.000 2.314 255 E HA 0.491 4.841 4.350 0.000 0.000 0.272 255 E C -1.127 175.166 176.600 -0.511 0.000 0.884 255 E CA -1.082 55.125 56.400 -0.322 0.000 0.753 255 E CB 1.449 30.954 29.700 -0.325 0.000 1.213 255 E HN -0.071 nan 8.360 nan 0.000 0.432 256 K N 2.084 122.149 120.400 -0.559 0.000 2.221 256 K HA 0.516 4.837 4.320 0.000 0.000 0.258 256 K C -1.055 175.194 176.600 -0.585 0.000 0.944 256 K CA -0.454 55.588 56.287 -0.409 0.000 0.823 256 K CB 0.765 33.173 32.500 -0.153 0.000 1.113 256 K HN 0.352 nan 8.250 nan 0.000 0.431 257 F N 2.837 122.888 119.950 0.168 0.000 2.546 257 F HA 0.407 4.934 4.527 0.000 0.000 0.320 257 F C -1.555 174.350 175.800 0.176 0.000 1.076 257 F CA -2.076 55.944 58.000 0.034 0.000 0.928 257 F CB 1.280 40.137 39.000 -0.238 0.000 1.189 257 F HN 0.340 nan 8.300 nan 0.000 0.465 258 P HA 0.026 nan 4.420 nan 0.000 0.269 258 P C -0.159 177.352 177.300 0.351 0.000 1.217 258 P CA -0.054 63.190 63.100 0.239 0.000 0.783 258 P CB 1.075 32.864 31.700 0.148 0.000 0.898 259 D N 1.697 122.283 120.400 0.310 0.000 2.123 259 D HA -0.122 4.518 4.640 0.000 0.000 0.196 259 D C 2.232 178.707 176.300 0.293 0.000 0.992 259 D CA 1.890 56.100 54.000 0.350 0.000 0.833 259 D CB -1.040 39.902 40.800 0.235 0.000 0.954 259 D HN 0.628 nan 8.370 nan 0.000 0.455 260 G N 0.367 109.294 108.800 0.212 0.000 2.507 260 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 260 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 260 G C 1.435 176.437 174.900 0.171 0.000 1.119 260 G CA 0.689 45.890 45.100 0.168 0.000 0.751 260 G HN 0.287 nan 8.290 nan 0.000 0.574 261 F N 0.116 120.063 119.950 -0.004 0.000 2.128 261 F HA 0.069 4.596 4.527 0.000 0.000 0.295 261 F C 2.282 177.978 175.800 -0.174 0.000 1.100 261 F CA 0.985 58.882 58.000 -0.173 0.000 1.260 261 F CB -0.408 38.346 39.000 -0.410 0.000 1.009 261 F HN 0.206 nan 8.300 nan 0.000 0.476 262 W N 0.626 121.869 121.300 -0.094 0.000 2.465 262 W HA -0.019 4.641 4.660 -0.000 0.000 0.268 262 W C 1.769 178.374 176.519 0.145 0.000 1.242 262 W CA 0.459 57.669 57.345 -0.225 0.000 1.248 262 W CB -0.425 28.989 29.460 -0.077 0.000 1.118 262 W HN -0.008 nan 8.180 nan 0.000 0.587 263 L N 0.438 121.841 121.223 0.300 0.000 2.599 263 L HA 0.228 4.568 4.340 0.000 0.000 0.230 263 L C 1.927 178.900 176.870 0.172 0.000 1.141 263 L CA 0.642 55.640 54.840 0.263 0.000 0.877 263 L CB -0.991 41.183 42.059 0.192 0.000 1.009 263 L HN 0.255 nan 8.230 nan 0.000 0.447 264 G N 0.345 109.228 108.800 0.138 0.000 2.166 264 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 264 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 264 G C 0.772 175.704 174.900 0.054 0.000 0.986 264 G CA 0.812 45.956 45.100 0.073 0.000 0.683 264 G HN 0.492 nan 8.290 nan 0.000 0.527 265 E N -0.320 119.922 120.200 0.070 0.000 2.140 265 E HA 0.082 4.432 4.350 0.000 0.000 0.191 265 E C 1.505 178.149 176.600 0.073 0.000 0.973 265 E CA 1.156 57.597 56.400 0.068 0.000 0.829 265 E CB 0.056 29.801 29.700 0.075 0.000 0.781 265 E HN 0.869 nan 8.360 nan 0.000 0.466 266 Q N 0.717 120.576 119.800 0.098 0.000 2.399 266 Q HA 0.477 4.817 4.340 0.000 0.000 0.276 266 Q C -0.656 175.437 176.000 0.156 0.000 1.098 266 Q CA -1.126 54.739 55.803 0.103 0.000 0.827 266 Q CB 1.587 30.378 28.738 0.089 0.000 1.386 266 Q HN -0.036 nan 8.270 nan 0.000 0.443 267 L N -0.745 120.538 121.223 0.099 0.000 2.439 267 L HA 0.772 5.112 4.340 0.000 0.000 0.259 267 L C -0.501 176.357 176.870 -0.020 0.000 1.129 267 L CA -0.681 54.216 54.840 0.094 0.000 0.803 267 L CB 0.696 42.777 42.059 0.035 0.000 1.161 267 L HN 0.470 nan 8.230 nan 0.000 0.462 268 V N -0.528 119.302 119.914 -0.140 0.000 2.823 268 V HA 0.646 4.766 4.120 0.000 0.000 0.312 268 V C -0.541 175.291 176.094 -0.437 0.000 1.072 268 V CA -0.295 61.722 62.300 -0.472 0.000 0.937 268 V CB 1.859 33.092 31.823 -0.984 0.000 1.013 268 V HN 1.075 nan 8.190 nan 0.000 0.430 269 c N 3.101 121.369 118.600 -0.552 0.000 2.898 269 c HA 0.727 5.297 4.570 0.000 0.000 0.304 269 c C -1.022 172.815 174.090 -0.421 0.000 1.237 269 c CA -0.958 55.189 56.329 -0.304 0.000 1.529 269 c CB 1.884 44.306 42.510 -0.146 0.000 2.021 269 c HN 0.877 nan 8.230 nan 0.000 0.474 270 W N 0.685 122.007 121.300 0.038 0.000 2.962 270 W HA 0.369 5.029 4.660 -0.000 0.000 0.341 270 W C -0.636 175.893 176.519 0.018 0.000 1.155 270 W CA -0.509 56.850 57.345 0.023 0.000 1.165 270 W CB 1.160 30.628 29.460 0.014 0.000 1.435 270 W HN 0.532 nan 8.180 nan 0.000 0.546 271 Q N 1.006 120.955 119.800 0.248 0.000 2.349 271 Q HA 0.178 4.518 4.340 0.000 0.000 0.287 271 Q C 0.366 176.450 176.000 0.140 0.000 1.044 271 Q CA 0.156 56.044 55.803 0.142 0.000 0.918 271 Q CB 0.351 29.151 28.738 0.103 0.000 1.242 271 Q HN 0.428 nan 8.270 nan 0.000 0.405 272 A N 1.590 124.469 122.820 0.098 0.000 2.592 272 A HA 0.247 4.567 4.320 0.000 0.000 0.250 272 A C 1.376 179.011 177.584 0.085 0.000 1.017 272 A CA 1.088 53.176 52.037 0.085 0.000 0.794 272 A CB -0.787 18.242 19.000 0.049 0.000 0.917 272 A HN 1.120 nan 8.150 nan 0.000 0.515 273 G N 1.718 110.581 108.800 0.105 0.000 2.205 273 G HA2 -0.264 3.696 3.960 0.000 0.000 0.261 273 G HA3 -0.264 3.696 3.960 0.000 0.000 0.261 273 G C 0.879 175.823 174.900 0.073 0.000 0.980 273 G CA 1.273 46.432 45.100 0.098 0.000 0.632 273 G HN 2.251 nan 8.290 nan 0.000 0.533 274 T N -1.226 113.357 114.554 0.048 0.000 3.186 274 T HA 0.439 4.789 4.350 0.000 0.000 0.257 274 T C 0.795 175.332 174.700 -0.273 0.000 1.029 274 T CA 0.851 62.929 62.100 -0.038 0.000 0.916 274 T CB 0.257 69.138 68.868 0.021 0.000 1.041 274 T HN 0.346 nan 8.240 nan 0.000 0.562 275 T N 6.051 120.366 114.554 -0.397 0.000 2.822 275 T HA 0.144 4.494 4.350 0.000 0.000 0.288 275 T C -2.031 171.978 174.700 -1.152 0.000 0.991 275 T CA -0.541 60.902 62.100 -1.095 0.000 1.176 275 T CB 0.661 68.746 68.868 -1.305 0.000 0.951 275 T HN 0.267 nan 8.240 nan 0.000 0.526 276 P HA 0.094 nan 4.420 nan 0.000 0.225 276 P C 0.363 177.476 177.300 -0.312 0.000 1.768 276 P CA -0.332 62.429 63.100 -0.566 0.000 0.943 276 P CB -0.339 31.099 31.700 -0.436 0.000 1.936 277 W N 2.277 123.508 121.300 -0.115 0.000 2.290 277 W HA -0.322 4.339 4.660 0.000 0.000 0.311 277 W C 2.157 178.734 176.519 0.097 0.000 1.238 277 W CA 1.753 59.097 57.345 -0.001 0.000 1.255 277 W CB -1.646 27.798 29.460 -0.026 0.000 1.145 277 W HN 0.303 nan 8.180 nan 0.000 0.506 278 N N 1.484 120.329 118.700 0.241 0.000 2.364 278 N HA -0.203 4.537 4.740 0.000 0.000 0.183 278 N C 1.424 176.981 175.510 0.079 0.000 1.022 278 N CA 2.060 55.189 53.050 0.132 0.000 0.883 278 N CB -1.068 37.426 38.487 0.011 0.000 0.965 278 N HN 0.445 nan 8.380 nan 0.000 0.438 279 I N -4.107 116.474 120.570 0.017 0.000 3.059 279 I HA 0.204 4.374 4.170 0.000 0.000 0.270 279 I C -0.344 175.717 176.117 -0.094 0.000 1.238 279 I CA -0.088 61.159 61.300 -0.090 0.000 1.478 279 I CB -0.273 37.598 38.000 -0.214 0.000 1.097 279 I HN -0.159 nan 8.210 nan 0.000 0.455 280 F N 3.892 123.940 119.950 0.163 0.000 2.384 280 F HA 0.491 5.018 4.527 0.000 0.000 0.338 280 F C -1.937 174.025 175.800 0.270 0.000 1.103 280 F CA -2.594 55.568 58.000 0.269 0.000 1.157 280 F CB 0.350 39.515 39.000 0.275 0.000 1.167 280 F HN -0.113 nan 8.300 nan 0.000 0.529 281 P HA 0.225 nan 4.420 nan 0.000 0.279 281 P C -0.826 176.718 177.300 0.407 0.000 1.252 281 P CA -0.311 62.995 63.100 0.344 0.000 0.811 281 P CB 1.672 33.522 31.700 0.250 0.000 1.035 282 V N 0.178 120.257 119.914 0.275 0.000 2.953 282 V HA 0.489 4.609 4.120 0.000 0.000 0.304 282 V C 0.166 176.381 176.094 0.202 0.000 1.073 282 V CA -0.555 61.902 62.300 0.263 0.000 1.064 282 V CB 0.318 32.239 31.823 0.164 0.000 1.047 282 V HN 0.316 nan 8.190 nan 0.000 0.478 283 I N 2.222 122.898 120.570 0.177 0.000 2.465 283 I HA 0.507 4.677 4.170 0.000 0.000 0.291 283 I C -0.122 176.000 176.117 0.008 0.000 1.014 283 I CA -0.189 61.145 61.300 0.058 0.000 1.093 283 I CB 2.115 40.109 38.000 -0.009 0.000 1.267 283 I HN 0.710 nan 8.210 nan 0.000 0.431 284 S N 6.736 122.405 115.700 -0.051 0.000 2.502 284 S HA 0.650 5.120 4.470 0.000 0.000 0.304 284 S C -0.565 173.924 174.600 -0.186 0.000 1.097 284 S CA -0.620 57.491 58.200 -0.149 0.000 1.045 284 S CB 1.464 64.556 63.200 -0.180 0.000 1.019 284 S HN 0.342 nan 8.310 nan 0.000 0.481 285 L N 3.519 124.559 121.223 -0.305 0.000 2.325 285 L HA 0.510 4.850 4.340 0.000 0.000 0.281 285 L C -1.374 175.226 176.870 -0.451 0.000 1.004 285 L CA -0.779 53.873 54.840 -0.314 0.000 0.823 285 L CB 0.905 42.765 42.059 -0.331 0.000 1.236 285 L HN 0.616 nan 8.230 nan 0.000 0.415 286 Y N 3.777 123.808 120.300 -0.448 0.000 2.320 286 Y HA 0.526 5.076 4.550 -0.000 0.000 0.334 286 Y C 0.080 175.680 175.900 -0.500 0.000 1.055 286 Y CA -0.275 57.525 58.100 -0.500 0.000 1.143 286 Y CB 1.311 39.518 38.460 -0.421 0.000 1.193 286 Y HN 0.364 nan 8.280 nan 0.000 0.477 287 L N 3.844 124.702 121.223 -0.609 0.000 2.342 287 L HA 0.495 4.835 4.340 0.000 0.000 0.271 287 L C -0.051 176.615 176.870 -0.339 0.000 1.008 287 L CA -1.072 53.434 54.840 -0.556 0.000 0.818 287 L CB 1.820 43.337 42.059 -0.903 0.000 1.296 287 L HN 0.601 nan 8.230 nan 0.000 0.427 288 M N 1.195 120.737 119.600 -0.097 0.000 2.248 288 M HA 0.211 4.691 4.480 0.000 0.000 0.345 288 M C 0.473 176.886 176.300 0.188 0.000 1.243 288 M CA 0.312 55.645 55.300 0.054 0.000 1.090 288 M CB 0.720 33.368 32.600 0.081 0.000 1.683 288 M HN 0.728 nan 8.290 nan 0.000 0.450 289 G N 3.033 111.997 108.800 0.274 0.000 2.537 289 G HA2 0.248 4.208 3.960 0.000 0.000 0.297 289 G HA3 0.248 4.208 3.960 0.000 0.000 0.297 289 G C 0.001 175.070 174.900 0.281 0.000 1.310 289 G CA -0.401 44.951 45.100 0.420 0.000 1.027 289 G HN 0.895 nan 8.290 nan 0.000 0.505 290 E N -1.485 118.867 120.200 0.254 0.000 2.250 290 E HA 0.038 4.388 4.350 0.000 0.000 0.192 290 E C 0.606 177.277 176.600 0.120 0.000 0.986 290 E CA -0.007 56.487 56.400 0.158 0.000 0.849 290 E CB 0.401 30.167 29.700 0.111 0.000 0.797 290 E HN 0.103 nan 8.360 nan 0.000 0.482 291 V N 2.590 122.586 119.914 0.136 0.000 2.614 291 V HA 0.004 4.124 4.120 0.000 0.000 0.291 291 V C 0.423 176.583 176.094 0.110 0.000 1.049 291 V CA -0.071 62.294 62.300 0.107 0.000 1.038 291 V CB 1.369 33.260 31.823 0.114 0.000 0.980 291 V HN 0.143 nan 8.190 nan 0.000 0.481 292 T N 5.817 120.420 114.554 0.081 0.000 2.908 292 T HA 0.043 4.393 4.350 0.000 0.000 0.301 292 T C 0.918 175.668 174.700 0.083 0.000 1.019 292 T CA 0.166 62.310 62.100 0.074 0.000 1.152 292 T CB -0.202 68.698 68.868 0.054 0.000 0.966 292 T HN 0.858 nan 8.240 nan 0.000 0.540 293 N N 0.524 119.275 118.700 0.084 0.000 2.800 293 N HA -0.171 4.569 4.740 0.000 0.000 0.250 293 N C -0.106 175.473 175.510 0.115 0.000 1.078 293 N CA 0.900 54.001 53.050 0.085 0.000 0.804 293 N CB -0.763 37.764 38.487 0.067 0.000 1.135 293 N HN 0.805 nan 8.380 nan 0.000 0.565 294 Q N 0.451 120.339 119.800 0.146 0.000 2.345 294 Q HA 0.621 4.961 4.340 0.000 0.000 0.268 294 Q C -0.473 175.676 176.000 0.248 0.000 1.054 294 Q CA -0.483 55.442 55.803 0.202 0.000 0.835 294 Q CB 1.584 30.454 28.738 0.219 0.000 1.339 294 Q HN 0.324 nan 8.270 nan 0.000 0.447 295 S N 1.692 117.576 115.700 0.307 0.000 2.638 295 S HA 0.828 5.298 4.470 0.000 0.000 0.274 295 S C -1.076 173.776 174.600 0.420 0.000 1.157 295 S CA -0.785 57.595 58.200 0.299 0.000 0.826 295 S CB 1.120 64.429 63.200 0.182 0.000 1.139 295 S HN 0.602 nan 8.310 nan 0.000 0.474 296 F N -1.034 118.970 119.950 0.091 0.000 2.675 296 F HA 0.914 5.441 4.527 0.000 0.000 0.324 296 F C -0.629 174.985 175.800 -0.311 0.000 1.106 296 F CA -1.301 56.615 58.000 -0.141 0.000 0.970 296 F CB 1.340 40.020 39.000 -0.534 0.000 1.385 296 F HN 0.991 nan 8.300 nan 0.000 0.489 297 R N 1.639 121.887 120.500 -0.420 0.000 2.837 297 R HA 0.854 5.194 4.340 0.000 0.000 0.271 297 R C -1.643 174.343 176.300 -0.524 0.000 0.993 297 R CA -0.986 54.613 56.100 -0.835 0.000 0.931 297 R CB 2.582 31.972 30.300 -1.518 0.000 1.206 297 R HN 1.026 nan 8.270 nan 0.000 0.474 298 I N -1.011 119.203 120.570 -0.593 0.000 2.509 298 I HA 0.551 4.721 4.170 0.000 0.000 0.293 298 I C -1.239 174.735 176.117 -0.237 0.000 1.020 298 I CA -0.714 60.306 61.300 -0.466 0.000 1.088 298 I CB 2.727 40.142 38.000 -0.975 0.000 1.267 298 I HN 0.539 nan 8.210 nan 0.000 0.430 299 T N 7.407 121.981 114.554 0.033 0.000 2.809 299 T HA 0.628 4.978 4.350 0.000 0.000 0.284 299 T C -0.121 174.701 174.700 0.204 0.000 0.992 299 T CA -0.439 61.703 62.100 0.071 0.000 0.957 299 T CB 1.396 70.269 68.868 0.009 0.000 0.942 299 T HN 0.641 nan 8.240 nan 0.000 0.439 300 I N 0.730 121.415 120.570 0.192 0.000 2.863 300 I HA 0.734 4.904 4.170 0.000 0.000 0.311 300 I C -0.821 175.405 176.117 0.182 0.000 1.026 300 I CA -1.414 59.982 61.300 0.160 0.000 1.077 300 I CB 1.285 39.415 38.000 0.217 0.000 1.262 300 I HN 0.392 nan 8.210 nan 0.000 0.461 301 L N 2.042 123.332 121.223 0.111 0.000 2.335 301 L HA 0.523 4.863 4.340 0.000 0.000 0.268 301 L C -1.586 175.220 176.870 -0.106 0.000 1.016 301 L CA -1.720 53.169 54.840 0.081 0.000 0.805 301 L CB 1.416 43.474 42.059 -0.002 0.000 1.311 301 L HN 0.428 nan 8.230 nan 0.000 0.456 302 P HA -0.123 nan 4.420 nan 0.000 0.226 302 P C 0.855 177.883 177.300 -0.454 0.000 1.153 302 P CA 0.983 63.508 63.100 -0.959 0.000 0.777 302 P CB 0.342 31.811 31.700 -0.385 0.000 0.794 303 Q N -0.388 119.181 119.800 -0.386 0.000 2.291 303 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 303 Q C 2.161 178.041 176.000 -0.200 0.000 0.976 303 Q CA 1.505 57.006 55.803 -0.503 0.000 0.875 303 Q CB -0.412 27.941 28.738 -0.642 0.000 0.927 303 Q HN 0.287 nan 8.270 nan 0.000 0.450 304 Q N -1.841 117.873 119.800 -0.144 0.000 2.226 304 Q HA -0.008 4.332 4.340 0.000 0.000 0.199 304 Q C 1.089 177.119 176.000 0.051 0.000 0.945 304 Q CA 0.836 56.630 55.803 -0.016 0.000 0.861 304 Q CB 0.103 28.863 28.738 0.037 0.000 0.953 304 Q HN 0.670 nan 8.270 nan 0.000 0.490 305 Y N -1.449 118.878 120.300 0.045 0.000 2.490 305 Y HA 0.406 4.956 4.550 -0.000 0.000 0.281 305 Y C -0.224 175.688 175.900 0.020 0.000 1.174 305 Y CA -0.268 57.839 58.100 0.011 0.000 1.295 305 Y CB -0.032 38.423 38.460 -0.008 0.000 1.062 305 Y HN -0.175 nan 8.280 nan 0.000 0.522 306 L N 3.052 124.254 121.223 -0.036 0.000 2.277 306 L HA 0.426 4.766 4.340 0.000 0.000 0.284 306 L C 0.001 177.014 176.870 0.240 0.000 1.028 306 L CA -0.668 54.220 54.840 0.080 0.000 0.835 306 L CB 1.265 43.228 42.059 -0.160 0.000 1.215 306 L HN 0.118 nan 8.230 nan 0.000 0.425 307 R N 4.960 125.602 120.500 0.236 0.000 2.316 307 R HA 0.279 4.619 4.340 0.000 0.000 0.314 307 R C -2.377 174.082 176.300 0.264 0.000 1.069 307 R CA -1.358 54.870 56.100 0.213 0.000 0.959 307 R CB 0.843 31.215 30.300 0.121 0.000 0.987 307 R HN 0.223 nan 8.270 nan 0.000 0.446 308 P HA -0.018 nan 4.420 nan 0.000 0.271 308 P C -1.220 176.070 177.300 -0.016 0.000 1.220 308 P CA -0.151 62.976 63.100 0.045 0.000 0.768 308 P CB 1.010 32.747 31.700 0.063 0.000 0.848 309 V N -0.075 119.789 119.914 -0.084 0.000 2.971 309 V HA 0.591 4.711 4.120 0.000 0.000 0.309 309 V C -0.343 175.710 176.094 -0.067 0.000 1.130 309 V CA -1.371 60.902 62.300 -0.045 0.000 0.964 309 V CB 2.084 33.900 31.823 -0.011 0.000 1.029 309 V HN 0.195 nan 8.190 nan 0.000 0.427 310 E N 2.248 122.425 120.200 -0.039 0.000 2.392 310 E HA 0.161 4.511 4.350 0.000 0.000 0.264 310 E C -0.068 176.510 176.600 -0.037 0.000 1.024 310 E CA 0.251 56.631 56.400 -0.033 0.000 0.903 310 E CB 0.637 30.327 29.700 -0.017 0.000 0.963 310 E HN 0.884 nan 8.360 nan 0.000 0.432 311 D N 2.346 122.723 120.400 -0.038 0.000 2.419 311 D HA -0.074 4.566 4.640 0.000 0.000 0.236 311 D C 0.941 177.226 176.300 -0.025 0.000 1.165 311 D CA 0.009 53.987 54.000 -0.036 0.000 0.882 311 D CB 1.068 41.850 40.800 -0.031 0.000 1.201 311 D HN 0.260 nan 8.370 nan 0.000 0.443 312 V N 2.704 122.603 119.914 -0.024 0.000 2.469 312 V HA -0.197 3.923 4.120 0.000 0.000 0.251 312 V C 1.789 177.874 176.094 -0.014 0.000 1.064 312 V CA 2.338 64.628 62.300 -0.017 0.000 1.066 312 V CB -0.559 31.255 31.823 -0.016 0.000 0.667 312 V HN 0.684 nan 8.190 nan 0.000 0.461 313 A N -0.753 122.058 122.820 -0.016 0.000 2.535 313 A HA 0.336 4.656 4.320 0.000 0.000 0.273 313 A C 1.352 178.929 177.584 -0.011 0.000 1.267 313 A CA 0.813 52.843 52.037 -0.012 0.000 0.940 313 A CB -0.440 18.552 19.000 -0.012 0.000 1.101 313 A HN 0.932 nan 8.150 nan 0.000 0.521 314 T N -2.027 112.520 114.554 -0.012 0.000 4.242 314 T HA -0.287 4.063 4.350 0.000 0.000 0.327 314 T C 0.748 175.443 174.700 -0.008 0.000 0.837 314 T CA 1.223 63.317 62.100 -0.010 0.000 1.949 314 T CB -2.959 65.905 68.868 -0.007 0.000 1.943 314 T HN 1.828 nan 8.240 nan 0.000 0.863 315 S N 0.055 115.750 115.700 -0.009 0.000 2.632 315 S HA 0.268 4.738 4.470 0.000 0.000 0.254 315 S C 1.046 175.644 174.600 -0.003 0.000 1.291 315 S CA 0.089 58.286 58.200 -0.006 0.000 0.974 315 S CB 0.483 63.679 63.200 -0.007 0.000 1.016 315 S HN 0.585 nan 8.310 nan 0.000 0.579 316 Q N 0.181 119.983 119.800 0.002 0.000 2.360 316 Q HA 0.170 4.510 4.340 0.000 0.000 0.202 316 Q C -0.678 175.333 176.000 0.018 0.000 0.915 316 Q CA -0.107 55.700 55.803 0.007 0.000 0.943 316 Q CB 0.020 28.762 28.738 0.007 0.000 1.064 316 Q HN 0.582 nan 8.270 nan 0.000 0.511 317 D N 1.059 121.470 120.400 0.017 0.000 2.382 317 D HA 0.020 4.660 4.640 0.000 0.000 0.240 317 D C -0.586 175.734 176.300 0.032 0.000 1.146 317 D CA 0.392 54.415 54.000 0.038 0.000 0.897 317 D CB 0.657 41.469 40.800 0.019 0.000 1.197 317 D HN -0.051 nan 8.370 nan 0.000 0.432 318 D N 0.643 121.096 120.400 0.088 0.000 2.317 318 D HA 0.253 4.893 4.640 0.000 0.000 0.234 318 D C -0.456 175.825 176.300 -0.032 0.000 1.112 318 D CA -0.184 53.841 54.000 0.041 0.000 0.840 318 D CB 0.597 41.524 40.800 0.212 0.000 1.078 318 D HN 0.173 nan 8.370 nan 0.000 0.486 319 c N 2.749 121.144 118.600 -0.341 0.000 2.529 319 c HA 0.718 5.288 4.570 0.000 0.000 0.329 319 c C -0.676 173.002 174.090 -0.686 0.000 1.194 319 c CA -0.766 55.375 56.329 -0.314 0.000 1.779 319 c CB 0.300 42.721 42.510 -0.149 0.000 2.322 319 c HN 0.548 nan 8.230 nan 0.000 0.500 320 Y N -0.487 119.869 120.300 0.092 0.000 2.625 320 Y HA 0.578 5.128 4.550 -0.000 0.000 0.338 320 Y C -0.154 175.837 175.900 0.153 0.000 1.123 320 Y CA -1.056 57.123 58.100 0.130 0.000 1.046 320 Y CB 1.167 39.730 38.460 0.171 0.000 1.299 320 Y HN 0.440 nan 8.280 nan 0.000 0.464 321 K N 0.836 121.428 120.400 0.320 0.000 2.259 321 K HA 0.432 4.752 4.320 0.000 0.000 0.249 321 K C -1.640 175.088 176.600 0.214 0.000 0.942 321 K CA -0.982 55.449 56.287 0.240 0.000 0.816 321 K CB 2.122 34.698 32.500 0.126 0.000 1.155 321 K HN 0.546 nan 8.250 nan 0.000 0.428 322 F N 1.989 121.808 119.950 -0.218 0.000 2.466 322 F HA 0.195 4.723 4.527 0.000 0.000 0.363 322 F C 0.461 176.213 175.800 -0.080 0.000 1.109 322 F CA -0.630 57.168 58.000 -0.337 0.000 1.161 322 F CB 0.483 38.878 39.000 -1.009 0.000 1.117 322 F HN 0.614 nan 8.300 nan 0.000 0.539 323 A N 7.860 130.543 122.820 -0.229 0.000 2.579 323 A HA 0.362 4.682 4.320 0.000 0.000 0.273 323 A C 0.172 177.569 177.584 -0.311 0.000 1.363 323 A CA -0.131 51.793 52.037 -0.187 0.000 0.953 323 A CB -1.185 17.801 19.000 -0.023 0.000 1.034 323 A HN 0.622 nan 8.150 nan 0.000 0.536 324 I N 1.110 121.278 120.570 -0.671 0.000 2.436 324 I HA 0.372 4.542 4.170 0.000 0.000 0.289 324 I C -0.100 175.934 176.117 -0.140 0.000 1.010 324 I CA -0.332 60.704 61.300 -0.439 0.000 1.098 324 I CB 2.231 39.854 38.000 -0.628 0.000 1.266 324 I HN 0.305 nan 8.210 nan 0.000 0.434 325 S N 4.588 120.219 115.700 -0.115 0.000 2.661 325 S HA 0.552 5.022 4.470 0.000 0.000 0.285 325 S C -0.921 173.243 174.600 -0.726 0.000 1.138 325 S CA -1.043 56.912 58.200 -0.408 0.000 0.855 325 S CB 1.854 64.902 63.200 -0.253 0.000 1.136 325 S HN 0.617 nan 8.310 nan 0.000 0.484 326 Q N 0.280 119.387 119.800 -1.155 0.000 2.312 326 Q HA 0.726 5.066 4.340 0.000 0.000 0.236 326 Q C -0.478 175.345 176.000 -0.295 0.000 0.965 326 Q CA -0.656 54.700 55.803 -0.745 0.000 0.894 326 Q CB 1.075 29.398 28.738 -0.693 0.000 1.225 326 Q HN 0.618 nan 8.270 nan 0.000 0.478 327 S N -0.270 115.344 115.700 -0.144 0.000 2.546 327 S HA 0.380 4.850 4.470 0.000 0.000 0.274 327 S C -0.472 174.095 174.600 -0.055 0.000 1.121 327 S CA -0.240 57.905 58.200 -0.092 0.000 0.887 327 S CB 1.705 64.857 63.200 -0.079 0.000 1.094 327 S HN 0.723 nan 8.310 nan 0.000 0.474 328 S N 0.842 116.504 115.700 -0.063 0.000 2.650 328 S HA 0.180 4.650 4.470 0.000 0.000 0.240 328 S C 0.610 175.138 174.600 -0.120 0.000 1.007 328 S CA 0.368 58.532 58.200 -0.059 0.000 0.984 328 S CB -0.080 63.102 63.200 -0.031 0.000 0.910 328 S HN 0.951 nan 8.310 nan 0.000 0.509 329 T N -1.863 112.611 114.554 -0.133 0.000 3.339 329 T HA 0.629 4.979 4.350 0.000 0.000 0.292 329 T C 0.788 175.363 174.700 -0.208 0.000 1.012 329 T CA 0.042 62.037 62.100 -0.174 0.000 0.937 329 T CB 0.057 68.843 68.868 -0.137 0.000 1.164 329 T HN 1.294 nan 8.240 nan 0.000 0.509 330 G N 1.122 109.805 108.800 -0.194 0.000 2.655 330 G HA2 -0.018 3.942 3.960 0.000 0.000 0.680 330 G HA3 -0.018 3.942 3.960 0.000 0.000 0.680 330 G C -0.469 174.377 174.900 -0.090 0.000 1.302 330 G CA -0.645 44.362 45.100 -0.156 0.000 0.872 330 G HN 0.514 nan 8.290 nan 0.000 0.540 331 T N -0.087 114.437 114.554 -0.049 0.000 2.907 331 T HA 0.511 4.861 4.350 0.000 0.000 0.298 331 T C 0.290 174.962 174.700 -0.046 0.000 1.017 331 T CA 0.086 62.172 62.100 -0.023 0.000 1.118 331 T CB 1.475 70.349 68.868 0.009 0.000 0.948 331 T HN 1.130 nan 8.240 nan 0.000 0.531 332 V N 4.426 124.322 119.914 -0.030 0.000 2.443 332 V HA 0.327 4.447 4.120 0.000 0.000 0.293 332 V C -0.130 175.975 176.094 0.017 0.000 1.021 332 V CA -0.693 61.596 62.300 -0.019 0.000 0.848 332 V CB 1.589 33.396 31.823 -0.027 0.000 0.998 332 V HN 0.892 nan 8.190 nan 0.000 0.424 333 M N 4.582 124.211 119.600 0.048 0.000 2.435 333 M HA 0.374 4.854 4.480 0.000 0.000 0.344 333 M C 0.973 177.336 176.300 0.104 0.000 1.329 333 M CA 0.097 55.443 55.300 0.077 0.000 1.320 333 M CB 0.560 33.221 32.600 0.103 0.000 1.309 333 M HN 0.824 nan 8.290 nan 0.000 0.451 334 G N 0.921 109.771 108.800 0.083 0.000 2.553 334 G HA2 0.416 4.376 3.960 0.000 0.000 0.278 334 G HA3 0.416 4.376 3.960 0.000 0.000 0.278 334 G C 0.904 175.874 174.900 0.115 0.000 1.349 334 G CA 0.015 45.169 45.100 0.089 0.000 1.037 334 G HN 0.747 nan 8.290 nan 0.000 0.508 335 A N -1.048 121.842 122.820 0.117 0.000 1.917 335 A HA -0.082 4.238 4.320 0.000 0.000 0.219 335 A C 2.611 180.276 177.584 0.136 0.000 1.182 335 A CA 3.154 55.277 52.037 0.144 0.000 0.633 335 A CB -1.013 18.112 19.000 0.209 0.000 0.819 335 A HN 1.373 nan 8.150 nan 0.000 0.448 336 V N -2.125 117.861 119.914 0.120 0.000 2.490 336 V HA -0.176 3.944 4.120 0.000 0.000 0.250 336 V C 2.066 178.234 176.094 0.123 0.000 1.061 336 V CA 1.721 64.088 62.300 0.111 0.000 1.064 336 V CB -0.869 31.012 31.823 0.096 0.000 0.670 336 V HN 0.423 nan 8.190 nan 0.000 0.461 337 I N -0.135 120.525 120.570 0.150 0.000 2.333 337 I HA -0.036 4.134 4.170 0.000 0.000 0.246 337 I C 2.670 178.968 176.117 0.301 0.000 1.106 337 I CA 1.606 63.040 61.300 0.223 0.000 1.411 337 I CB -1.005 37.120 38.000 0.208 0.000 1.082 337 I HN 0.317 nan 8.210 nan 0.000 0.420 338 M N 0.208 119.951 119.600 0.238 0.000 2.358 338 M HA -0.186 4.294 4.480 0.000 0.000 0.264 338 M C 1.838 178.218 176.300 0.132 0.000 1.064 338 M CA 1.394 56.834 55.300 0.233 0.000 1.093 338 M CB -0.514 32.170 32.600 0.141 0.000 1.401 338 M HN 0.230 nan 8.290 nan 0.000 0.440 339 E N 0.063 120.301 120.200 0.063 0.000 2.338 339 E HA -0.102 4.248 4.350 0.000 0.000 0.197 339 E C 2.019 178.569 176.600 -0.084 0.000 1.007 339 E CA 0.789 57.184 56.400 -0.009 0.000 0.849 339 E CB -0.122 29.591 29.700 0.021 0.000 0.774 339 E HN 0.622 nan 8.360 nan 0.000 0.506 340 G N -0.094 108.559 108.800 -0.245 0.000 2.623 340 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 340 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 340 G C 0.230 174.451 174.900 -1.131 0.000 1.138 340 G CA 0.088 44.718 45.100 -0.782 0.000 0.794 340 G HN 0.005 nan 8.290 nan 0.000 0.535 341 F N -2.489 117.505 119.950 0.073 0.000 2.640 341 F HA 0.524 5.051 4.527 -0.000 0.000 0.324 341 F C -0.925 174.946 175.800 0.117 0.000 1.077 341 F CA -1.923 56.138 58.000 0.101 0.000 0.965 341 F CB 1.221 40.320 39.000 0.165 0.000 1.351 341 F HN -0.120 nan 8.300 nan 0.000 0.487 342 Y N 1.971 122.358 120.300 0.145 0.000 2.341 342 Y HA 0.654 5.204 4.550 -0.000 0.000 0.340 342 Y C -1.016 174.789 175.900 -0.159 0.000 0.997 342 Y CA -1.683 56.415 58.100 -0.004 0.000 1.149 342 Y CB 0.778 39.236 38.460 -0.003 0.000 1.171 342 Y HN 0.307 nan 8.280 nan 0.000 0.494 343 V N 7.395 127.044 119.914 -0.442 0.000 2.384 343 V HA 0.349 4.469 4.120 0.000 0.000 0.287 343 V C -0.570 174.972 176.094 -0.920 0.000 1.020 343 V CA -1.055 60.768 62.300 -0.796 0.000 0.850 343 V CB 1.264 32.672 31.823 -0.693 0.000 0.987 343 V HN 0.548 nan 8.190 nan 0.000 0.436 344 V N 5.624 124.929 119.914 -1.015 0.000 2.348 344 V HA 0.381 4.501 4.120 0.000 0.000 0.270 344 V C -0.304 175.309 176.094 -0.801 0.000 1.037 344 V CA -0.211 61.626 62.300 -0.771 0.000 0.872 344 V CB 0.755 32.242 31.823 -0.560 0.000 1.002 344 V HN 0.720 nan 8.190 nan 0.000 0.464 345 F N 2.887 122.345 119.950 -0.821 0.000 2.499 345 F HA 0.260 4.786 4.527 -0.000 0.000 0.353 345 F C 0.898 176.365 175.800 -0.555 0.000 1.196 345 F CA -0.440 57.018 58.000 -0.902 0.000 1.244 345 F CB 0.355 38.238 39.000 -1.861 0.000 1.577 345 F HN 0.433 nan 8.300 nan 0.000 0.614 346 D N 2.725 123.026 120.400 -0.164 0.000 2.551 346 D HA 0.071 4.711 4.640 0.000 0.000 0.223 346 D C 1.467 177.804 176.300 0.062 0.000 1.144 346 D CA 0.145 54.121 54.000 -0.040 0.000 1.025 346 D CB 0.215 40.993 40.800 -0.036 0.000 1.085 346 D HN 0.425 nan 8.370 nan 0.000 0.506 347 R N 1.582 122.159 120.500 0.129 0.000 2.091 347 R HA -0.156 4.184 4.340 0.000 0.000 0.238 347 R C 2.180 178.604 176.300 0.207 0.000 1.136 347 R CA 1.572 57.833 56.100 0.268 0.000 0.959 347 R CB -0.139 30.355 30.300 0.324 0.000 0.856 347 R HN 0.384 nan 8.270 nan 0.000 0.437 348 A N 1.296 124.206 122.820 0.151 0.000 1.892 348 A HA -0.202 4.118 4.320 0.000 0.000 0.218 348 A C 1.789 179.409 177.584 0.060 0.000 1.188 348 A CA 1.583 53.682 52.037 0.103 0.000 0.631 348 A CB -0.328 18.717 19.000 0.075 0.000 0.822 348 A HN 0.258 nan 8.150 nan 0.000 0.447 349 R N -1.393 119.122 120.500 0.025 0.000 2.466 349 R HA 0.207 4.547 4.340 0.000 0.000 0.279 349 R C 0.089 176.396 176.300 0.011 0.000 0.976 349 R CA 0.235 56.325 56.100 -0.016 0.000 1.081 349 R CB -0.003 30.235 30.300 -0.104 0.000 1.215 349 R HN 0.523 nan 8.270 nan 0.000 0.546 350 K N 2.057 122.502 120.400 0.075 0.000 3.311 350 K HA -0.253 4.067 4.320 0.000 0.000 0.270 350 K C -0.966 175.700 176.600 0.111 0.000 0.927 350 K CA 0.856 57.210 56.287 0.112 0.000 0.706 350 K CB -0.607 31.935 32.500 0.071 0.000 1.418 350 K HN 0.455 nan 8.250 nan 0.000 0.459 351 R N -0.090 120.476 120.500 0.110 0.000 2.734 351 R HA 0.624 4.964 4.340 0.000 0.000 0.271 351 R C -0.990 175.384 176.300 0.124 0.000 1.021 351 R CA -1.147 55.033 56.100 0.134 0.000 0.893 351 R CB 1.125 31.475 30.300 0.085 0.000 1.244 351 R HN 0.086 nan 8.270 nan 0.000 0.464 352 I N 1.043 121.698 120.570 0.141 0.000 2.447 352 I HA 0.403 4.573 4.170 0.000 0.000 0.287 352 I C 0.051 176.082 176.117 -0.142 0.000 1.023 352 I CA -0.901 60.314 61.300 -0.142 0.000 1.083 352 I CB 2.272 40.109 38.000 -0.273 0.000 1.245 352 I HN 0.871 nan 8.210 nan 0.000 0.434 353 G N 5.327 113.836 108.800 -0.486 0.000 2.400 353 G HA2 0.681 4.641 3.960 0.000 0.000 0.301 353 G HA3 0.681 4.641 3.960 0.000 0.000 0.301 353 G C -1.253 173.136 174.900 -0.851 0.000 1.154 353 G CA -0.167 44.389 45.100 -0.906 0.000 0.852 353 G HN 0.341 nan 8.290 nan 0.000 0.511 354 F N 0.541 120.176 119.950 -0.526 0.000 2.529 354 F HA 0.698 5.225 4.527 0.000 0.000 0.320 354 F C 0.389 176.061 175.800 -0.214 0.000 1.118 354 F CA -0.548 57.262 58.000 -0.316 0.000 0.915 354 F CB 2.648 41.510 39.000 -0.230 0.000 1.161 354 F HN 0.712 nan 8.300 nan 0.000 0.445 355 A N 1.798 124.675 122.820 0.094 0.000 2.539 355 A HA 0.776 5.096 4.320 0.000 0.000 0.296 355 A C -1.298 176.522 177.584 0.395 0.000 1.073 355 A CA -0.864 51.282 52.037 0.181 0.000 0.700 355 A CB 1.187 20.151 19.000 -0.059 0.000 1.296 355 A HN 0.452 nan 8.150 nan 0.000 0.405 356 V N 1.628 121.758 119.914 0.359 0.000 2.599 356 V HA 0.213 4.333 4.120 0.000 0.000 0.300 356 V C 1.194 177.424 176.094 0.228 0.000 1.034 356 V CA 0.431 62.864 62.300 0.223 0.000 1.115 356 V CB 1.116 33.009 31.823 0.117 0.000 0.934 356 V HN 0.914 nan 8.190 nan 0.000 0.485 357 S N 3.920 119.694 115.700 0.123 0.000 2.548 357 S HA 0.402 4.872 4.470 0.000 0.000 0.277 357 S C 1.243 175.971 174.600 0.212 0.000 1.315 357 S CA -0.157 58.150 58.200 0.179 0.000 1.050 357 S CB 1.267 64.531 63.200 0.106 0.000 0.918 357 S HN 0.998 nan 8.310 nan 0.000 0.497 358 A N 3.162 126.051 122.820 0.115 0.000 2.216 358 A HA 0.002 4.322 4.320 0.000 0.000 0.214 358 A C 1.757 179.357 177.584 0.026 0.000 1.160 358 A CA 1.096 53.167 52.037 0.056 0.000 0.725 358 A CB -1.060 17.931 19.000 -0.016 0.000 0.784 358 A HN 1.236 nan 8.150 nan 0.000 0.472 359 c N -1.005 117.616 118.600 0.035 0.000 3.115 359 c HA 0.371 4.941 4.570 0.000 0.000 0.277 359 c C 0.769 174.853 174.090 -0.010 0.000 1.460 359 c CA -0.317 56.006 56.329 -0.011 0.000 1.789 359 c CB -1.827 40.670 42.510 -0.022 0.000 2.674 359 c HN 0.658 nan 8.230 nan 0.000 0.582 360 H N 0.632 119.680 119.070 -0.035 0.000 2.707 360 H HA 0.508 5.064 4.556 -0.000 0.000 0.359 360 H C -0.704 174.616 175.328 -0.012 0.000 1.113 360 H CA -0.017 55.992 56.048 -0.066 0.000 1.422 360 H CB 0.901 30.574 29.762 -0.148 0.000 1.443 360 H HN 0.168 nan 8.280 nan 0.000 0.591 361 V N 5.849 125.704 119.914 -0.097 0.000 2.583 361 V HA 0.179 4.300 4.120 0.000 0.000 0.287 361 V C 0.637 176.620 176.094 -0.185 0.000 1.051 361 V CA 0.055 62.224 62.300 -0.218 0.000 1.010 361 V CB 0.463 32.177 31.823 -0.181 0.000 0.988 361 V HN 1.053 nan 8.190 nan 0.000 0.478 362 H N 2.307 121.181 119.070 -0.327 0.000 2.905 362 H HA 0.628 5.184 4.556 0.000 0.000 0.280 362 H C -1.527 173.629 175.328 -0.286 0.000 1.445 362 H CA -0.860 55.024 56.048 -0.273 0.000 1.165 362 H CB 1.707 31.382 29.762 -0.145 0.000 1.857 362 H HN 0.643 nan 8.280 nan 0.000 0.567 363 D N -1.465 118.867 120.400 -0.114 0.000 2.689 363 D HA 0.126 4.766 4.640 0.000 0.000 0.255 363 D C 0.848 177.139 176.300 -0.016 0.000 1.113 363 D CA -0.495 53.422 54.000 -0.137 0.000 1.115 363 D CB 0.972 41.735 40.800 -0.062 0.000 1.334 363 D HN 0.729 nan 8.370 nan 0.000 0.621 364 E N -0.894 119.179 120.200 -0.211 0.000 2.482 364 E HA -0.026 4.324 4.350 0.000 0.000 0.196 364 E C 0.595 176.949 176.600 -0.411 0.000 1.047 364 E CA 0.598 56.789 56.400 -0.348 0.000 0.869 364 E CB -0.434 28.936 29.700 -0.550 0.000 0.836 364 E HN 0.475 nan 8.360 nan 0.000 0.520 365 F N 0.741 120.731 119.950 0.066 0.000 2.622 365 F HA 0.352 4.879 4.527 0.000 0.000 0.288 365 F C 1.207 177.040 175.800 0.056 0.000 1.120 365 F CA -0.263 57.771 58.000 0.058 0.000 1.423 365 F CB 0.544 39.580 39.000 0.060 0.000 1.127 365 F HN -0.226 nan 8.300 nan 0.000 0.588 366 R N -0.856 119.775 120.500 0.219 0.000 2.808 366 R HA 0.581 4.921 4.340 0.000 0.000 0.272 366 R C -0.998 175.359 176.300 0.095 0.000 0.995 366 R CA -0.616 55.571 56.100 0.144 0.000 0.917 366 R CB 2.208 32.600 30.300 0.153 0.000 1.217 366 R HN -0.185 nan 8.270 nan 0.000 0.471 367 T N -0.311 114.270 114.554 0.045 0.000 2.883 367 T HA 0.646 4.996 4.350 0.000 0.000 0.296 367 T C -0.896 173.807 174.700 0.004 0.000 1.117 367 T CA -0.396 61.717 62.100 0.023 0.000 1.006 367 T CB 1.619 70.413 68.868 -0.124 0.000 1.191 367 T HN 0.673 nan 8.240 nan 0.000 0.508 368 A N 1.488 124.218 122.820 -0.149 0.000 2.386 368 A HA 0.785 5.105 4.320 0.000 0.000 0.246 368 A C 0.336 177.818 177.584 -0.169 0.000 1.089 368 A CA 0.167 51.995 52.037 -0.347 0.000 0.790 368 A CB -0.332 18.079 19.000 -0.982 0.000 1.042 368 A HN 1.515 nan 8.150 nan 0.000 0.497 369 A N -0.215 122.622 122.820 0.028 0.000 2.594 369 A HA 0.640 4.960 4.320 0.000 0.000 0.295 369 A C -1.336 176.338 177.584 0.150 0.000 1.071 369 A CA -0.386 51.698 52.037 0.079 0.000 0.685 369 A CB 1.431 20.448 19.000 0.029 0.000 1.285 369 A HN 1.422 nan 8.150 nan 0.000 0.405 370 V N 1.620 121.591 119.914 0.094 0.000 2.482 370 V HA 0.587 4.707 4.120 0.000 0.000 0.295 370 V C -0.560 175.454 176.094 -0.133 0.000 1.026 370 V CA -0.264 62.036 62.300 -0.001 0.000 0.856 370 V CB 1.305 33.195 31.823 0.111 0.000 1.001 370 V HN 0.982 nan 8.190 nan 0.000 0.424 371 E N 2.189 122.211 120.200 -0.296 0.000 2.408 371 E HA 0.872 5.222 4.350 0.000 0.000 0.275 371 E C -0.138 176.070 176.600 -0.655 0.000 0.935 371 E CA -0.689 55.486 56.400 -0.375 0.000 0.775 371 E CB 2.916 32.553 29.700 -0.104 0.000 1.277 371 E HN 0.900 nan 8.360 nan 0.000 0.455 372 G N 1.057 109.335 108.800 -0.871 0.000 2.441 372 G HA2 0.477 4.437 3.960 0.000 0.000 0.294 372 G HA3 0.477 4.437 3.960 0.000 0.000 0.294 372 G C -2.961 171.657 174.900 -0.471 0.000 1.393 372 G CA -0.745 43.759 45.100 -0.994 0.000 0.796 372 G HN 0.375 nan 8.290 nan 0.000 0.494 373 P HA 0.796 nan 4.420 nan 0.000 0.285 373 P C -1.643 175.415 177.300 -0.403 0.000 1.285 373 P CA -0.605 62.420 63.100 -0.125 0.000 0.854 373 P CB 1.753 33.583 31.700 0.216 0.000 1.180 374 F N -1.264 118.739 119.950 0.088 0.000 2.565 374 F HA 0.263 4.790 4.527 -0.000 0.000 0.313 374 F C 0.109 175.956 175.800 0.079 0.000 1.091 374 F CA -1.073 56.977 58.000 0.085 0.000 0.915 374 F CB 2.009 41.083 39.000 0.123 0.000 1.208 374 F HN -0.099 nan 8.300 nan 0.000 0.453 375 V N 2.358 122.404 119.914 0.221 0.000 2.370 375 V HA 0.301 4.421 4.120 0.000 0.000 0.257 375 V C 0.090 176.254 176.094 0.117 0.000 1.064 375 V CA -0.213 62.172 62.300 0.142 0.000 0.975 375 V CB 0.012 31.892 31.823 0.094 0.000 1.067 375 V HN 0.824 nan 8.190 nan 0.000 0.485 376 T N 4.159 118.776 114.554 0.105 0.000 2.863 376 T HA 0.789 5.139 4.350 0.000 0.000 0.285 376 T C -0.663 174.065 174.700 0.047 0.000 1.009 376 T CA -0.741 61.390 62.100 0.052 0.000 0.989 376 T CB 1.599 70.484 68.868 0.029 0.000 1.004 376 T HN 0.251 nan 8.240 nan 0.000 0.455 377 L N 1.527 122.766 121.223 0.026 0.000 2.331 377 L HA 0.504 4.844 4.340 0.000 0.000 0.268 377 L C -0.129 176.753 176.870 0.019 0.000 1.015 377 L CA -1.134 53.721 54.840 0.026 0.000 0.807 377 L CB 0.692 42.762 42.059 0.018 0.000 1.293 377 L HN 0.714 nan 8.230 nan 0.000 0.451 378 D N 0.884 121.297 120.400 0.021 0.000 2.692 378 D HA -0.218 4.422 4.640 0.000 0.000 0.233 378 D C 1.027 177.340 176.300 0.023 0.000 1.172 378 D CA 0.796 54.807 54.000 0.018 0.000 0.636 378 D CB -0.488 40.317 40.800 0.008 0.000 1.028 378 D HN 0.534 nan 8.370 nan 0.000 0.419 379 M N -0.540 119.080 119.600 0.034 0.000 2.175 379 M HA -0.138 4.342 4.480 0.000 0.000 0.264 379 M C 2.051 178.379 176.300 0.046 0.000 1.063 379 M CA 1.309 56.633 55.300 0.041 0.000 1.119 379 M CB -0.110 32.522 32.600 0.054 0.000 1.377 379 M HN 0.080 nan 8.290 nan 0.000 0.415 380 E N 0.485 120.710 120.200 0.043 0.000 2.209 380 E HA -0.199 4.151 4.350 0.000 0.000 0.196 380 E C 1.314 177.937 176.600 0.038 0.000 0.993 380 E CA 0.792 57.218 56.400 0.042 0.000 0.819 380 E CB -0.104 29.616 29.700 0.033 0.000 0.745 380 E HN 0.433 nan 8.360 nan 0.000 0.477 381 D N -0.168 120.249 120.400 0.029 0.000 2.263 381 D HA -0.120 4.520 4.640 0.000 0.000 0.208 381 D C 1.593 177.915 176.300 0.035 0.000 0.971 381 D CA 0.640 54.653 54.000 0.022 0.000 0.867 381 D CB -0.122 40.684 40.800 0.010 0.000 0.929 381 D HN 0.276 nan 8.370 nan 0.000 0.492 382 c N 0.630 119.259 118.600 0.048 0.000 2.481 382 c HA 0.175 4.745 4.570 0.000 0.000 0.275 382 c C 1.654 175.809 174.090 0.109 0.000 1.419 382 c CA -0.314 56.055 56.329 0.067 0.000 1.773 382 c CB -1.037 41.518 42.510 0.074 0.000 1.862 382 c HN 0.198 nan 8.230 nan 0.000 0.530 383 G N -0.915 107.948 108.800 0.104 0.000 2.483 383 G HA2 0.354 4.314 3.960 0.000 0.000 0.248 383 G HA3 0.354 4.314 3.960 0.000 0.000 0.248 383 G C -0.972 174.031 174.900 0.172 0.000 1.248 383 G CA 0.072 45.255 45.100 0.137 0.000 0.838 383 G HN 0.438 nan 8.290 nan 0.000 0.566 384 Y N 2.150 122.506 120.300 0.092 0.000 2.361 384 Y HA 0.418 4.968 4.550 -0.000 0.000 0.332 384 Y C 0.299 176.246 175.900 0.080 0.000 1.101 384 Y CA -0.971 57.190 58.100 0.101 0.000 1.137 384 Y CB 1.139 39.686 38.460 0.145 0.000 1.207 384 Y HN 0.503 nan 8.280 nan 0.000 0.463 385 N N 0.000 118.269 118.700 -0.719 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.768 53.050 -0.470 0.000 0.885 385 N CB 0.000 38.308 38.487 -0.298 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667