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 1xn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE 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 0.000 176.651 176.600 0.084 0.000 1.382 1 E CA 0.000 56.440 56.400 0.067 0.000 0.976 1 E CB 0.000 29.744 29.700 0.073 0.000 0.812 2 M N 1.695 121.340 119.600 0.074 0.000 2.510 2 M HA 0.227 4.707 4.480 -0.000 0.000 0.256 2 M C 0.455 176.784 176.300 0.048 0.000 1.132 2 M CA 0.155 55.505 55.300 0.083 0.000 1.105 2 M CB 1.074 33.733 32.600 0.099 0.000 1.375 2 M HN -0.107 nan 8.290 nan 0.000 0.477 3 V N 2.734 122.664 119.914 0.026 0.000 2.694 3 V HA -0.115 4.005 4.120 -0.000 0.000 0.306 3 V C 0.197 176.274 176.094 -0.028 0.000 1.054 3 V CA 0.795 63.095 62.300 -0.000 0.000 1.161 3 V CB 0.245 32.059 31.823 -0.014 0.000 0.916 3 V HN 0.557 nan 8.190 nan 0.000 0.490 4 D N 2.805 123.184 120.400 -0.034 0.000 2.870 4 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 4 D C 0.808 177.058 176.300 -0.083 0.000 1.147 4 D CA 1.221 55.186 54.000 -0.057 0.000 0.757 4 D CB -1.088 39.672 40.800 -0.067 0.000 1.091 4 D HN 0.919 nan 8.370 nan 0.000 0.429 5 N N 0.024 118.692 118.700 -0.052 0.000 2.322 5 N HA 0.018 4.758 4.740 -0.000 0.000 0.194 5 N C 0.374 175.859 175.510 -0.041 0.000 1.126 5 N CA 0.147 53.166 53.050 -0.051 0.000 0.845 5 N CB 0.179 38.691 38.487 0.042 0.000 0.976 5 N HN 0.346 nan 8.380 nan 0.000 0.475 6 L N -0.267 120.919 121.223 -0.062 0.000 2.322 6 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 6 L C 0.339 177.104 176.870 -0.175 0.000 1.012 6 L CA -0.971 53.807 54.840 -0.104 0.000 0.815 6 L CB 1.730 43.769 42.059 -0.034 0.000 1.295 6 L HN -0.097 nan 8.230 nan 0.000 0.438 7 R N -0.089 120.156 120.500 -0.425 0.000 2.799 7 R HA 0.833 5.173 4.340 -0.000 0.000 0.270 7 R C -0.620 175.297 176.300 -0.639 0.000 1.010 7 R CA -0.569 55.230 56.100 -0.501 0.000 0.916 7 R CB 2.308 32.260 30.300 -0.580 0.000 1.228 7 R HN 0.868 nan 8.270 nan 0.000 0.469 8 G N 0.851 109.414 108.800 -0.395 0.000 2.331 8 G HA2 0.010 3.970 3.960 -0.000 0.000 0.479 8 G HA3 0.010 3.970 3.960 -0.000 0.000 0.479 8 G C -1.793 172.694 174.900 -0.689 0.000 1.262 8 G CA -0.580 44.267 45.100 -0.422 0.000 1.029 8 G HN 0.688 nan 8.290 nan 0.000 0.487 9 K N -2.225 117.628 120.400 -0.910 0.000 2.579 9 K HA 0.690 5.010 4.320 -0.000 0.000 0.284 9 K C 1.271 177.551 176.600 -0.533 0.000 0.990 9 K CA 0.054 55.920 56.287 -0.701 0.000 0.880 9 K CB 1.271 33.616 32.500 -0.259 0.000 1.488 9 K HN 1.389 nan 8.250 nan 0.000 0.425 10 S N 0.359 116.001 115.700 -0.096 0.000 2.380 10 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 10 S C 1.880 176.492 174.600 0.020 0.000 1.043 10 S CA 1.643 59.898 58.200 0.092 0.000 1.038 10 S CB -1.056 62.227 63.200 0.138 0.000 0.872 10 S HN 0.835 nan 8.310 nan 0.000 0.456 11 G N 0.515 109.306 108.800 -0.015 0.000 2.448 11 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.218 11 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.218 11 G C 1.505 176.403 174.900 -0.004 0.000 1.135 11 G CA 0.592 45.688 45.100 -0.007 0.000 0.784 11 G HN 0.660 nan 8.290 nan 0.000 0.543 12 Q N -0.846 118.944 119.800 -0.017 0.000 2.350 12 Q HA 0.379 4.719 4.340 -0.000 0.000 0.225 12 Q C 0.898 177.017 176.000 0.199 0.000 0.878 12 Q CA 0.276 56.122 55.803 0.072 0.000 0.935 12 Q CB 1.343 30.101 28.738 0.033 0.000 1.099 12 Q HN 0.455 nan 8.270 nan 0.000 0.527 13 G N 0.513 109.315 108.800 0.003 0.000 2.619 13 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 13 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 13 G C -1.554 173.248 174.900 -0.163 0.000 1.256 13 G CA -0.996 44.091 45.100 -0.022 0.000 0.826 13 G HN 0.109 nan 8.290 nan 0.000 0.619 14 Y N 0.200 120.492 120.300 -0.012 0.000 2.377 14 Y HA 0.701 5.251 4.550 0.000 0.000 0.339 14 Y C 0.583 176.456 175.900 -0.045 0.000 1.011 14 Y CA -0.338 57.725 58.100 -0.061 0.000 1.093 14 Y CB 1.945 40.353 38.460 -0.086 0.000 1.201 14 Y HN 0.832 nan 8.280 nan 0.000 0.455 15 Y N 0.338 120.681 120.300 0.071 0.000 2.576 15 Y HA 0.845 5.395 4.550 -0.000 0.000 0.346 15 Y C -1.733 174.190 175.900 0.039 0.000 1.018 15 Y CA -1.717 56.391 58.100 0.013 0.000 1.050 15 Y CB 0.967 39.457 38.460 0.050 0.000 1.280 15 Y HN 0.431 nan 8.280 nan 0.000 0.474 16 V N 1.434 121.472 119.914 0.207 0.000 2.864 16 V HA 0.431 4.551 4.120 -0.000 0.000 0.314 16 V C -0.812 175.397 176.094 0.191 0.000 1.073 16 V CA -0.882 61.498 62.300 0.132 0.000 0.956 16 V CB 1.869 33.712 31.823 0.033 0.000 1.023 16 V HN 0.987 nan 8.190 nan 0.000 0.435 17 E N 4.547 124.851 120.200 0.174 0.000 2.313 17 E HA 0.525 4.875 4.350 -0.000 0.000 0.276 17 E C -0.875 175.759 176.600 0.057 0.000 1.031 17 E CA -0.272 56.215 56.400 0.145 0.000 0.857 17 E CB 0.970 30.774 29.700 0.173 0.000 1.040 17 E HN 0.671 nan 8.360 nan 0.000 0.408 18 M N 1.946 121.565 119.600 0.032 0.000 2.575 18 M HA 0.315 4.795 4.480 -0.000 0.000 0.284 18 M C -0.877 175.427 176.300 0.007 0.000 1.253 18 M CA -0.921 54.371 55.300 -0.012 0.000 0.861 18 M CB 2.557 35.126 32.600 -0.053 0.000 1.733 18 M HN 0.569 nan 8.290 nan 0.000 0.462 19 T N -0.269 114.287 114.554 0.003 0.000 2.861 19 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 19 T C -0.710 174.001 174.700 0.019 0.000 1.003 19 T CA -0.791 61.315 62.100 0.009 0.000 0.977 19 T CB 1.491 70.363 68.868 0.007 0.000 0.996 19 T HN 0.667 nan 8.240 nan 0.000 0.448 20 V N -0.648 119.261 119.914 -0.009 0.000 2.735 20 V HA 0.996 5.116 4.120 -0.000 0.000 0.310 20 V C 0.516 176.632 176.094 0.037 0.000 1.061 20 V CA 0.123 62.398 62.300 -0.041 0.000 0.913 20 V CB 0.608 32.237 31.823 -0.323 0.000 1.005 20 V HN 2.000 nan 8.190 nan 0.000 0.428 21 G N 3.143 112.006 108.800 0.105 0.000 2.796 21 G HA2 0.099 4.059 3.960 -0.000 0.000 0.571 21 G HA3 0.099 4.059 3.960 -0.000 0.000 0.571 21 G C -0.385 174.583 174.900 0.113 0.000 1.370 21 G CA -0.287 44.918 45.100 0.174 0.000 0.856 21 G HN 1.861 nan 8.290 nan 0.000 0.538 22 S N 2.343 118.109 115.700 0.109 0.000 2.707 22 S HA 0.718 5.188 4.470 -0.000 0.000 0.303 22 S C -2.144 172.490 174.600 0.057 0.000 1.132 22 S CA -0.611 57.632 58.200 0.071 0.000 1.046 22 S CB 2.753 65.992 63.200 0.065 0.000 1.004 22 S HN 0.819 nan 8.310 nan 0.000 0.483 23 P HA 0.310 nan 4.420 nan 0.000 0.274 23 P C -2.923 174.400 177.300 0.039 0.000 1.246 23 P CA -1.729 61.391 63.100 0.033 0.000 0.795 23 P CB -0.861 30.850 31.700 0.019 0.000 1.006 24 P HA 0.054 nan 4.420 nan 0.000 0.261 24 P C -0.512 176.803 177.300 0.024 0.000 1.183 24 P CA 0.802 63.920 63.100 0.030 0.000 0.761 24 P CB 0.031 31.741 31.700 0.016 0.000 0.785 25 Q N 1.775 121.594 119.800 0.032 0.000 2.368 25 Q HA 0.272 4.612 4.340 -0.000 0.000 0.263 25 Q C -0.325 175.679 176.000 0.007 0.000 1.009 25 Q CA -0.444 55.372 55.803 0.021 0.000 0.818 25 Q CB 1.041 29.814 28.738 0.058 0.000 1.239 25 Q HN 0.356 nan 8.270 nan 0.000 0.464 26 T N 3.880 118.435 114.554 0.002 0.000 2.851 26 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 26 T C -0.124 174.579 174.700 0.005 0.000 0.977 26 T CA 0.009 62.113 62.100 0.006 0.000 1.126 26 T CB 0.251 69.125 68.868 0.010 0.000 0.916 26 T HN 0.339 nan 8.240 nan 0.000 0.529 27 L N 3.173 124.405 121.223 0.015 0.000 2.424 27 L HA 0.467 4.807 4.340 -0.000 0.000 0.258 27 L C -0.154 176.740 176.870 0.041 0.000 0.995 27 L CA -1.069 53.782 54.840 0.018 0.000 0.821 27 L CB 2.254 44.323 42.059 0.017 0.000 1.383 27 L HN 0.551 nan 8.230 nan 0.000 0.410 28 N N 2.212 120.921 118.700 0.015 0.000 2.426 28 N HA 0.539 5.279 4.740 -0.000 0.000 0.275 28 N C -1.204 174.355 175.510 0.082 0.000 1.019 28 N CA -0.581 52.478 53.050 0.016 0.000 0.941 28 N CB 1.355 39.639 38.487 -0.338 0.000 1.123 28 N HN 0.245 nan 8.380 nan 0.000 0.486 29 I N 2.988 123.646 120.570 0.148 0.000 2.418 29 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 29 I C -0.107 176.032 176.117 0.036 0.000 1.008 29 I CA -0.857 60.504 61.300 0.102 0.000 1.104 29 I CB 1.259 39.303 38.000 0.074 0.000 1.264 29 I HN 0.444 nan 8.210 nan 0.000 0.438 30 L N 7.546 128.656 121.223 -0.189 0.000 2.499 30 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 30 L C -0.207 176.515 176.870 -0.247 0.000 1.195 30 L CA 0.366 54.955 54.840 -0.419 0.000 0.882 30 L CB 0.667 42.023 42.059 -1.172 0.000 1.133 30 L HN 0.353 nan 8.230 nan 0.000 0.483 31 V N 5.227 125.046 119.914 -0.159 0.000 2.389 31 V HA 0.224 4.344 4.120 -0.000 0.000 0.264 31 V C -0.330 175.675 176.094 -0.150 0.000 1.049 31 V CA -0.220 61.987 62.300 -0.155 0.000 0.932 31 V CB 0.831 32.586 31.823 -0.113 0.000 1.011 31 V HN 0.793 nan 8.190 nan 0.000 0.475 32 D N 3.269 123.577 120.400 -0.152 0.000 2.440 32 D HA 0.241 4.881 4.640 -0.000 0.000 0.252 32 D C 1.065 177.329 176.300 -0.060 0.000 1.180 32 D CA -0.204 53.744 54.000 -0.088 0.000 0.894 32 D CB 1.825 42.590 40.800 -0.059 0.000 1.111 32 D HN 0.563 nan 8.370 nan 0.000 0.544 33 T N -0.144 114.382 114.554 -0.047 0.000 3.148 33 T HA 0.147 4.497 4.350 -0.000 0.000 0.253 33 T C 1.531 176.353 174.700 0.204 0.000 1.134 33 T CA 0.313 62.431 62.100 0.030 0.000 1.051 33 T CB 0.202 68.967 68.868 -0.171 0.000 0.959 33 T HN 0.295 nan 8.240 nan 0.000 0.525 34 G N 0.943 109.837 108.800 0.156 0.000 3.189 34 G HA2 0.426 4.386 3.960 -0.000 0.000 0.225 34 G HA3 0.426 4.386 3.960 -0.000 0.000 0.225 34 G C 0.323 175.346 174.900 0.204 0.000 1.159 34 G CA 0.129 45.366 45.100 0.228 0.000 0.763 34 G HN 0.780 nan 8.290 nan 0.000 0.549 35 S N -2.034 113.732 115.700 0.111 0.000 2.671 35 S HA 0.644 5.114 4.470 -0.000 0.000 0.277 35 S C -0.075 174.543 174.600 0.030 0.000 1.165 35 S CA -0.254 57.992 58.200 0.077 0.000 0.822 35 S CB 1.795 65.098 63.200 0.172 0.000 1.150 35 S HN -0.058 nan 8.310 nan 0.000 0.479 36 S N 0.169 115.895 115.700 0.042 0.000 2.900 36 S HA 0.383 4.853 4.470 -0.000 0.000 0.253 36 S C -0.538 174.134 174.600 0.121 0.000 1.029 36 S CA -0.455 57.775 58.200 0.049 0.000 1.096 36 S CB -0.367 62.838 63.200 0.009 0.000 1.067 36 S HN 0.684 nan 8.310 nan 0.000 0.610 37 N N 1.258 120.063 118.700 0.175 0.000 2.405 37 N HA 0.462 5.202 4.740 -0.000 0.000 0.299 37 N C -1.325 174.349 175.510 0.273 0.000 1.075 37 N CA -0.470 52.724 53.050 0.239 0.000 0.884 37 N CB 1.100 39.781 38.487 0.324 0.000 1.194 37 N HN 0.297 nan 8.380 nan 0.000 0.491 38 F N 2.113 122.109 119.950 0.077 0.000 2.371 38 F HA 0.660 5.187 4.527 0.000 0.000 0.363 38 F C -0.477 175.299 175.800 -0.040 0.000 1.122 38 F CA -0.687 57.314 58.000 0.002 0.000 1.129 38 F CB 0.323 39.339 39.000 0.027 0.000 1.173 38 F HN 0.443 nan 8.300 nan 0.000 0.489 39 A N 6.017 128.730 122.820 -0.179 0.000 2.449 39 A HA 0.752 5.072 4.320 -0.000 0.000 0.302 39 A C -1.422 175.924 177.584 -0.397 0.000 1.048 39 A CA -0.544 51.209 52.037 -0.473 0.000 0.708 39 A CB 1.768 20.239 19.000 -0.880 0.000 1.274 39 A HN 0.928 nan 8.150 nan 0.000 0.410 40 V N -0.527 119.179 119.914 -0.346 0.000 2.925 40 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 40 V C 0.379 176.510 176.094 0.061 0.000 1.104 40 V CA -0.257 61.978 62.300 -0.109 0.000 0.954 40 V CB 1.252 32.941 31.823 -0.223 0.000 1.022 40 V HN 1.713 nan 8.190 nan 0.000 0.427 41 G N 1.556 110.472 108.800 0.193 0.000 2.353 41 G HA2 0.523 4.483 3.960 -0.000 0.000 0.239 41 G HA3 0.523 4.483 3.960 -0.000 0.000 0.239 41 G C 0.492 175.480 174.900 0.147 0.000 1.295 41 G CA 0.165 45.344 45.100 0.131 0.000 0.884 41 G HN 2.012 nan 8.290 nan 0.000 0.537 42 A N 1.179 124.065 122.820 0.110 0.000 2.605 42 A HA 0.783 5.103 4.320 -0.000 0.000 0.292 42 A C 0.581 178.170 177.584 0.008 0.000 1.055 42 A CA 0.734 52.868 52.037 0.162 0.000 0.969 42 A CB 0.080 19.142 19.000 0.104 0.000 1.236 42 A HN 1.950 nan 8.150 nan 0.000 0.534 43 A N 0.459 123.082 122.820 -0.327 0.000 2.612 43 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 43 A C -3.250 173.763 177.584 -0.952 0.000 1.075 43 A CA -1.381 50.278 52.037 -0.630 0.000 0.680 43 A CB 0.829 19.686 19.000 -0.238 0.000 1.279 43 A HN 0.041 nan 8.150 nan 0.000 0.411 44 P HA 0.167 nan 4.420 nan 0.000 0.265 44 P C -0.942 176.190 177.300 -0.281 0.000 1.187 44 P CA 0.730 63.477 63.100 -0.589 0.000 0.766 44 P CB 0.321 31.826 31.700 -0.325 0.000 0.820 45 H N 2.666 121.543 119.070 -0.323 0.000 3.085 45 H HA 0.213 4.769 4.556 0.000 0.000 0.356 45 H C -2.203 172.960 175.328 -0.276 0.000 1.178 45 H CA -1.554 54.328 56.048 -0.278 0.000 1.214 45 H CB 2.053 31.640 29.762 -0.291 0.000 1.881 45 H HN 0.057 nan 8.280 nan 0.000 0.538 46 P HA -0.067 nan 4.420 nan 0.000 0.217 46 P C 0.864 178.137 177.300 -0.045 0.000 1.148 46 P CA 1.382 64.250 63.100 -0.387 0.000 0.828 46 P CB -0.011 31.266 31.700 -0.705 0.000 0.783 47 F N -1.909 118.190 119.950 0.248 0.000 2.693 47 F HA 0.201 4.728 4.527 -0.000 0.000 0.303 47 F C 0.753 176.516 175.800 -0.062 0.000 1.097 47 F CA -0.568 57.479 58.000 0.079 0.000 1.330 47 F CB 0.172 39.227 39.000 0.093 0.000 1.067 47 F HN -0.225 nan 8.300 nan 0.000 0.565 48 L N 0.248 121.503 121.223 0.052 0.000 2.298 48 L HA 0.293 4.633 4.340 -0.000 0.000 0.284 48 L C 0.498 177.389 176.870 0.036 0.000 1.013 48 L CA -0.633 54.173 54.840 -0.057 0.000 0.824 48 L CB 1.088 43.005 42.059 -0.236 0.000 1.221 48 L HN 0.055 nan 8.230 nan 0.000 0.418 49 H N 2.204 121.251 119.070 -0.037 0.000 2.502 49 H HA 0.086 4.642 4.556 0.000 0.000 0.283 49 H C 0.259 175.596 175.328 0.015 0.000 1.015 49 H CA 0.505 56.548 56.048 -0.007 0.000 1.298 49 H CB 0.184 29.930 29.762 -0.027 0.000 1.411 49 H HN 0.480 nan 8.280 nan 0.000 0.556 50 R N -1.012 119.569 120.500 0.135 0.000 2.734 50 R HA 0.425 4.765 4.340 -0.000 0.000 0.271 50 R C -1.696 174.685 176.300 0.134 0.000 1.021 50 R CA -1.100 55.041 56.100 0.068 0.000 0.893 50 R CB 1.761 32.054 30.300 -0.012 0.000 1.244 50 R HN 0.141 nan 8.270 nan 0.000 0.464 51 Y N -2.249 118.034 120.300 -0.027 0.000 2.689 51 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 51 Y C -1.698 174.237 175.900 0.059 0.000 1.208 51 Y CA -1.671 56.418 58.100 -0.018 0.000 1.055 51 Y CB 0.702 39.127 38.460 -0.058 0.000 1.304 51 Y HN 0.576 nan 8.280 nan 0.000 0.455 52 Y N 3.044 123.379 120.300 0.059 0.000 2.537 52 Y HA 0.299 4.849 4.550 0.000 0.000 0.339 52 Y C -0.463 175.428 175.900 -0.016 0.000 1.066 52 Y CA -0.676 57.405 58.100 -0.031 0.000 1.357 52 Y CB 0.735 39.173 38.460 -0.036 0.000 1.175 52 Y HN 0.656 nan 8.280 nan 0.000 0.525 53 Q N 7.422 127.115 119.800 -0.179 0.000 2.509 53 Q HA 0.259 4.599 4.340 -0.000 0.000 0.236 53 Q C 0.970 176.673 176.000 -0.496 0.000 1.073 53 Q CA -0.421 55.207 55.803 -0.293 0.000 0.867 53 Q CB 0.914 29.515 28.738 -0.228 0.000 1.181 53 Q HN 0.807 nan 8.270 nan 0.000 0.526 54 R N 0.962 120.954 120.500 -0.847 0.000 2.083 54 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 54 R C 1.549 177.540 176.300 -0.516 0.000 1.137 54 R CA 1.596 57.097 56.100 -0.999 0.000 0.951 54 R CB 0.055 29.500 30.300 -1.425 0.000 0.851 54 R HN 0.582 nan 8.270 nan 0.000 0.434 55 Q N 0.271 119.860 119.800 -0.351 0.000 2.443 55 Q HA -0.099 4.241 4.340 -0.000 0.000 0.213 55 Q C 1.465 177.404 176.000 -0.101 0.000 0.982 55 Q CA 0.799 56.502 55.803 -0.167 0.000 0.894 55 Q CB 0.072 28.740 28.738 -0.116 0.000 0.947 55 Q HN 0.418 nan 8.270 nan 0.000 0.480 56 L N -0.455 120.696 121.223 -0.120 0.000 2.640 56 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 56 L C 0.592 177.454 176.870 -0.014 0.000 1.123 56 L CA -0.256 54.549 54.840 -0.059 0.000 0.900 56 L CB 0.661 42.679 42.059 -0.067 0.000 1.146 56 L HN -0.107 nan 8.230 nan 0.000 0.484 57 S N -0.587 115.113 115.700 0.000 0.000 2.433 57 S HA 0.180 4.650 4.470 -0.000 0.000 0.310 57 S C 1.183 175.851 174.600 0.113 0.000 1.097 57 S CA -0.457 57.795 58.200 0.086 0.000 1.103 57 S CB 1.375 64.681 63.200 0.177 0.000 0.992 57 S HN 0.297 nan 8.310 nan 0.000 0.469 58 S N 2.915 118.670 115.700 0.091 0.000 2.515 58 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 58 S C 1.325 175.984 174.600 0.098 0.000 0.987 58 S CA 0.994 59.244 58.200 0.083 0.000 0.936 58 S CB -0.638 62.595 63.200 0.055 0.000 0.766 58 S HN 0.860 nan 8.310 nan 0.000 0.528 59 T N -2.313 112.315 114.554 0.124 0.000 3.092 59 T HA 0.243 4.593 4.350 -0.000 0.000 0.258 59 T C 0.150 174.935 174.700 0.142 0.000 1.031 59 T CA -0.663 61.502 62.100 0.109 0.000 0.925 59 T CB -0.695 68.230 68.868 0.094 0.000 1.036 59 T HN 0.411 nan 8.240 nan 0.000 0.544 60 Y N 3.287 123.633 120.300 0.078 0.000 2.620 60 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 60 Y C 0.089 176.026 175.900 0.063 0.000 1.186 60 Y CA -1.047 57.108 58.100 0.092 0.000 1.467 60 Y CB 0.384 38.880 38.460 0.060 0.000 1.262 60 Y HN 0.066 nan 8.280 nan 0.000 0.550 61 R N 4.698 124.752 120.500 -0.744 0.000 2.534 61 R HA 0.191 4.531 4.340 -0.000 0.000 0.301 61 R C -1.471 174.284 176.300 -0.910 0.000 0.961 61 R CA -1.059 54.644 56.100 -0.662 0.000 0.871 61 R CB 1.245 31.393 30.300 -0.254 0.000 1.170 61 R HN 0.642 nan 8.270 nan 0.000 0.446 62 D N 3.418 123.404 120.400 -0.690 0.000 2.295 62 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 62 D C 0.569 176.805 176.300 -0.106 0.000 1.154 62 D CA -0.197 53.627 54.000 -0.293 0.000 0.857 62 D CB 1.177 41.942 40.800 -0.060 0.000 1.117 62 D HN 0.478 nan 8.370 nan 0.000 0.468 63 L N 3.596 124.804 121.223 -0.025 0.000 2.591 63 L HA 0.191 4.531 4.340 -0.000 0.000 0.228 63 L C 0.869 177.755 176.870 0.026 0.000 1.133 63 L CA -0.127 54.715 54.840 0.004 0.000 0.880 63 L CB -0.193 41.885 42.059 0.031 0.000 1.033 63 L HN 0.442 nan 8.230 nan 0.000 0.450 64 R N 1.055 121.579 120.500 0.040 0.000 3.251 64 R HA -0.206 4.134 4.340 -0.000 0.000 0.249 64 R C -0.108 176.220 176.300 0.047 0.000 0.949 64 R CA 0.651 56.778 56.100 0.045 0.000 0.645 64 R CB -1.526 28.791 30.300 0.028 0.000 1.065 64 R HN 0.279 nan 8.270 nan 0.000 0.452 65 K N -0.235 120.203 120.400 0.062 0.000 2.561 65 K HA 0.412 4.732 4.320 -0.000 0.000 0.254 65 K C -0.233 176.414 176.600 0.079 0.000 0.942 65 K CA -0.111 56.212 56.287 0.060 0.000 0.818 65 K CB 1.741 34.273 32.500 0.054 0.000 1.306 65 K HN 0.172 nan 8.250 nan 0.000 0.435 66 G N 1.332 110.175 108.800 0.071 0.000 2.504 66 G HA2 0.583 4.543 3.960 -0.000 0.000 0.288 66 G HA3 0.583 4.543 3.960 -0.000 0.000 0.288 66 G C -1.257 173.696 174.900 0.089 0.000 1.182 66 G CA -0.514 44.638 45.100 0.088 0.000 0.894 66 G HN 0.412 nan 8.290 nan 0.000 0.521 67 V N 0.287 120.268 119.914 0.110 0.000 2.932 67 V HA 0.718 4.838 4.120 -0.000 0.000 0.307 67 V C -2.045 174.048 176.094 -0.001 0.000 1.147 67 V CA -0.963 61.378 62.300 0.069 0.000 0.951 67 V CB 1.967 33.858 31.823 0.114 0.000 1.031 67 V HN 0.824 nan 8.190 nan 0.000 0.426 68 Y N 4.814 124.951 120.300 -0.271 0.000 2.391 68 Y HA 0.793 5.343 4.550 -0.000 0.000 0.341 68 Y C -1.187 174.336 175.900 -0.627 0.000 0.965 68 Y CA -0.644 57.207 58.100 -0.414 0.000 1.067 68 Y CB 2.250 40.565 38.460 -0.242 0.000 1.199 68 Y HN 0.459 nan 8.280 nan 0.000 0.450 69 V N 8.728 127.688 119.914 -1.591 0.000 2.419 69 V HA 0.395 4.515 4.120 -0.000 0.000 0.287 69 V C -2.461 172.748 176.094 -1.475 0.000 1.017 69 V CA -1.617 59.803 62.300 -1.466 0.000 0.844 69 V CB 1.575 32.363 31.823 -1.726 0.000 1.011 69 V HN 0.665 nan 8.190 nan 0.000 0.429 70 P HA 0.436 nan 4.420 nan 0.000 0.282 70 P C -1.694 175.245 177.300 -0.602 0.000 1.249 70 P CA -0.269 62.433 63.100 -0.664 0.000 0.806 70 P CB 1.411 32.967 31.700 -0.242 0.000 0.984 71 Y N -0.419 119.810 120.300 -0.118 0.000 2.545 71 Y HA 0.201 4.751 4.550 -0.000 0.000 0.348 71 Y C 2.094 177.999 175.900 0.009 0.000 1.002 71 Y CA -0.448 57.638 58.100 -0.023 0.000 1.039 71 Y CB 1.308 39.791 38.460 0.037 0.000 1.271 71 Y HN 0.279 nan 8.280 nan 0.000 0.467 72 T N 0.376 115.072 114.554 0.237 0.000 2.564 72 T HA -0.316 4.034 4.350 -0.000 0.000 0.264 72 T C 0.691 175.462 174.700 0.117 0.000 1.100 72 T CA 2.149 64.326 62.100 0.130 0.000 1.171 72 T CB -0.181 68.744 68.868 0.096 0.000 0.863 72 T HN 0.573 nan 8.240 nan 0.000 0.430 73 Q N 0.463 120.340 119.800 0.128 0.000 2.943 73 Q HA 0.478 4.818 4.340 -0.000 0.000 0.327 73 Q C -0.288 175.797 176.000 0.142 0.000 0.937 73 Q CA -0.313 55.556 55.803 0.110 0.000 0.914 73 Q CB 0.269 29.053 28.738 0.077 0.000 1.339 73 Q HN 0.554 nan 8.270 nan 0.000 0.417 74 G N 1.313 110.228 108.800 0.191 0.000 2.360 74 G HA2 0.393 4.353 3.960 -0.000 0.000 0.276 74 G HA3 0.393 4.353 3.960 -0.000 0.000 0.276 74 G C -1.845 173.209 174.900 0.256 0.000 1.256 74 G CA -0.179 45.065 45.100 0.240 0.000 0.890 74 G HN 0.453 nan 8.290 nan 0.000 0.486 75 K N -1.961 118.633 120.400 0.323 0.000 7.599 75 K HA 0.343 4.663 4.320 -0.000 0.000 0.918 75 K C -1.586 174.988 176.600 -0.043 0.000 0.957 75 K CA -0.512 55.781 56.287 0.009 0.000 0.940 75 K CB -0.467 31.872 32.500 -0.268 0.000 1.699 75 K HN 2.022 nan 8.250 nan 0.000 0.822 76 W N 0.092 121.147 121.300 -0.408 0.000 3.213 76 W HA 0.709 5.369 4.660 -0.000 0.000 0.318 76 W C -1.656 174.681 176.519 -0.303 0.000 1.248 76 W CA -0.547 56.575 57.345 -0.371 0.000 1.187 76 W CB 1.311 30.377 29.460 -0.657 0.000 1.403 76 W HN 0.725 nan 8.180 nan 0.000 0.556 77 E N 0.797 121.126 120.200 0.214 0.000 2.266 77 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 77 E C -0.308 176.524 176.600 0.386 0.000 0.879 77 E CA -0.725 55.790 56.400 0.191 0.000 0.762 77 E CB 2.863 32.677 29.700 0.191 0.000 1.199 77 E HN 0.694 nan 8.360 nan 0.000 0.422 78 G N 1.298 110.320 108.800 0.370 0.000 2.721 78 G HA2 0.450 4.410 3.960 -0.000 0.000 0.296 78 G HA3 0.450 4.410 3.960 -0.000 0.000 0.296 78 G C -1.349 173.685 174.900 0.224 0.000 1.383 78 G CA -0.637 44.654 45.100 0.317 0.000 0.788 78 G HN 0.384 nan 8.290 nan 0.000 0.500 79 E N 0.024 120.333 120.200 0.182 0.000 2.176 79 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 79 E C -0.433 176.273 176.600 0.175 0.000 0.893 79 E CA -0.496 55.998 56.400 0.156 0.000 0.761 79 E CB 2.487 32.265 29.700 0.129 0.000 1.133 79 E HN 0.260 nan 8.360 nan 0.000 0.409 80 L N 2.261 123.581 121.223 0.162 0.000 2.397 80 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 80 L C 0.741 177.711 176.870 0.166 0.000 1.148 80 L CA 0.008 54.943 54.840 0.158 0.000 0.825 80 L CB 0.762 42.897 42.059 0.127 0.000 1.117 80 L HN 0.701 nan 8.230 nan 0.000 0.456 81 G N 0.538 109.443 108.800 0.176 0.000 2.554 81 G HA2 0.591 4.551 3.960 -0.000 0.000 0.306 81 G HA3 0.591 4.551 3.960 -0.000 0.000 0.306 81 G C -1.258 173.719 174.900 0.127 0.000 1.320 81 G CA -0.044 45.139 45.100 0.138 0.000 0.800 81 G HN 0.598 nan 8.290 nan 0.000 0.481 82 T N -2.096 112.496 114.554 0.064 0.000 2.896 82 T HA 0.776 5.126 4.350 -0.000 0.000 0.297 82 T C -1.580 173.207 174.700 0.145 0.000 1.108 82 T CA -0.598 61.564 62.100 0.104 0.000 1.004 82 T CB 2.968 71.869 68.868 0.054 0.000 1.159 82 T HN 0.663 nan 8.240 nan 0.000 0.499 83 D N -0.179 120.324 120.400 0.172 0.000 2.692 83 D HA 0.337 4.977 4.640 -0.000 0.000 0.290 83 D C -0.986 175.405 176.300 0.152 0.000 1.281 83 D CA -0.630 53.484 54.000 0.189 0.000 0.804 83 D CB 1.808 42.781 40.800 0.287 0.000 1.331 83 D HN 0.690 nan 8.370 nan 0.000 0.432 84 L N 1.021 122.324 121.223 0.132 0.000 2.349 84 L HA 0.508 4.848 4.340 -0.000 0.000 0.275 84 L C -0.177 176.767 176.870 0.123 0.000 1.115 84 L CA -0.538 54.367 54.840 0.109 0.000 0.820 84 L CB 1.112 43.220 42.059 0.082 0.000 1.135 84 L HN 0.078 nan 8.230 nan 0.000 0.445 85 V N 2.040 122.042 119.914 0.146 0.000 2.789 85 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 85 V C -0.319 175.852 176.094 0.129 0.000 1.073 85 V CA -0.452 61.947 62.300 0.166 0.000 0.921 85 V CB 2.168 34.173 31.823 0.304 0.000 1.009 85 V HN 0.845 nan 8.190 nan 0.000 0.426 86 S N 3.422 119.166 115.700 0.073 0.000 2.595 86 S HA 0.746 5.216 4.470 -0.000 0.000 0.281 86 S C -0.894 173.710 174.600 0.005 0.000 1.117 86 S CA -0.574 57.653 58.200 0.045 0.000 0.873 86 S CB 2.013 65.225 63.200 0.019 0.000 1.108 86 S HN 0.562 nan 8.310 nan 0.000 0.477 87 I N 2.599 123.170 120.570 0.002 0.000 2.437 87 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 87 I C -2.061 174.029 176.117 -0.045 0.000 1.028 87 I CA -2.194 59.093 61.300 -0.021 0.000 1.142 87 I CB 1.840 39.840 38.000 0.000 0.000 1.266 87 I HN 0.383 nan 8.210 nan 0.000 0.461 88 P HA -0.199 nan 4.420 nan 0.000 0.217 88 P C 0.508 177.588 177.300 -0.366 0.000 1.158 88 P CA 1.637 64.574 63.100 -0.271 0.000 0.887 88 P CB 0.050 31.526 31.700 -0.373 0.000 0.792 89 H N -1.281 117.802 119.070 0.023 0.000 2.499 89 H HA 0.545 5.101 4.556 -0.000 0.000 0.262 89 H C 0.920 176.266 175.328 0.029 0.000 1.363 89 H CA 0.016 56.078 56.048 0.024 0.000 1.072 89 H CB -0.092 29.683 29.762 0.021 0.000 1.602 89 H HN 0.117 nan 8.280 nan 0.000 0.526 90 G N 0.859 109.708 108.800 0.081 0.000 3.021 90 G HA2 0.328 4.288 3.960 -0.000 0.000 0.290 90 G HA3 0.328 4.288 3.960 -0.000 0.000 0.290 90 G C -2.713 172.222 174.900 0.059 0.000 1.291 90 G CA -1.363 43.784 45.100 0.079 0.000 0.834 90 G HN -0.072 nan 8.290 nan 0.000 0.564 91 P HA 0.051 nan 4.420 nan 0.000 0.269 91 P C -0.669 176.644 177.300 0.022 0.000 1.215 91 P CA -0.280 62.844 63.100 0.040 0.000 0.780 91 P CB 0.720 32.441 31.700 0.033 0.000 0.898 92 N N 1.964 120.674 118.700 0.017 0.000 2.895 92 N HA 0.201 4.941 4.740 -0.000 0.000 0.277 92 N C -0.604 174.907 175.510 0.002 0.000 1.185 92 N CA -0.049 53.005 53.050 0.007 0.000 1.106 92 N CB -0.539 37.953 38.487 0.008 0.000 1.422 92 N HN 0.237 nan 8.380 nan 0.000 0.521 93 V N -0.753 119.161 119.914 -0.001 0.000 3.188 93 V HA 0.676 4.796 4.120 -0.000 0.000 0.305 93 V C -0.395 175.697 176.094 -0.003 0.000 1.232 93 V CA -0.739 61.554 62.300 -0.011 0.000 1.043 93 V CB 1.875 33.678 31.823 -0.033 0.000 1.068 93 V HN 0.144 nan 8.190 nan 0.000 0.439 94 T N 1.997 116.546 114.554 -0.008 0.000 2.881 94 T HA 0.767 5.117 4.350 -0.000 0.000 0.290 94 T C -0.546 174.148 174.700 -0.011 0.000 1.000 94 T CA -0.254 61.851 62.100 0.009 0.000 0.978 94 T CB 1.431 70.308 68.868 0.015 0.000 0.997 94 T HN 1.630 nan 8.240 nan 0.000 0.443 95 V N 1.349 121.265 119.914 0.003 0.000 3.001 95 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 95 V C -0.428 175.678 176.094 0.021 0.000 1.099 95 V CA -1.520 60.756 62.300 -0.040 0.000 0.989 95 V CB 2.001 33.725 31.823 -0.164 0.000 1.040 95 V HN 0.834 nan 8.190 nan 0.000 0.434 96 R N 1.912 122.413 120.500 0.002 0.000 2.229 96 R HA 0.806 5.146 4.340 -0.000 0.000 0.328 96 R C -0.348 175.984 176.300 0.054 0.000 1.009 96 R CA 0.275 56.403 56.100 0.046 0.000 0.864 96 R CB 1.007 31.322 30.300 0.025 0.000 1.085 96 R HN 1.264 nan 8.270 nan 0.000 0.453 97 A N 3.943 126.849 122.820 0.143 0.000 2.479 97 A HA 0.450 4.770 4.320 -0.000 0.000 0.296 97 A C -1.080 176.644 177.584 0.233 0.000 1.121 97 A CA -1.078 51.075 52.037 0.194 0.000 0.743 97 A CB 1.330 20.554 19.000 0.374 0.000 1.323 97 A HN 0.769 nan 8.150 nan 0.000 0.415 98 N N 0.327 119.163 118.700 0.226 0.000 2.518 98 N HA 0.405 5.145 4.740 -0.000 0.000 0.266 98 N C -0.893 174.768 175.510 0.251 0.000 1.196 98 N CA 0.613 53.784 53.050 0.202 0.000 0.947 98 N CB 0.587 39.178 38.487 0.174 0.000 1.098 98 N HN 0.514 nan 8.380 nan 0.000 0.450 99 I N 0.765 121.420 120.570 0.142 0.000 2.534 99 I HA 0.312 4.482 4.170 -0.000 0.000 0.288 99 I C -0.450 175.682 176.117 0.025 0.000 1.077 99 I CA -0.998 60.280 61.300 -0.036 0.000 1.051 99 I CB 1.977 39.896 38.000 -0.135 0.000 1.234 99 I HN 0.370 nan 8.210 nan 0.000 0.425 100 A N 5.076 127.864 122.820 -0.052 0.000 2.260 100 A HA 0.768 5.088 4.320 -0.000 0.000 0.312 100 A C 0.196 177.750 177.584 -0.051 0.000 1.321 100 A CA -0.436 51.620 52.037 0.032 0.000 0.928 100 A CB 0.532 19.588 19.000 0.094 0.000 1.158 100 A HN 0.791 nan 8.150 nan 0.000 0.542 101 A N 4.000 126.869 122.820 0.083 0.000 2.376 101 A HA 0.527 4.847 4.320 -0.000 0.000 0.298 101 A C 0.119 177.750 177.584 0.078 0.000 1.271 101 A CA -0.302 51.798 52.037 0.106 0.000 0.926 101 A CB -0.430 18.651 19.000 0.134 0.000 1.141 101 A HN 0.775 nan 8.150 nan 0.000 0.539 102 I N 3.666 124.251 120.570 0.025 0.000 2.505 102 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 102 I C 1.622 177.821 176.117 0.136 0.000 1.104 102 I CA 0.351 61.700 61.300 0.081 0.000 1.387 102 I CB 0.907 38.926 38.000 0.031 0.000 1.404 102 I HN 0.866 nan 8.210 nan 0.000 0.528 103 T N 1.460 116.107 114.554 0.155 0.000 3.023 103 T HA 0.231 4.581 4.350 -0.000 0.000 0.249 103 T C 0.596 175.374 174.700 0.129 0.000 1.050 103 T CA 0.050 62.215 62.100 0.109 0.000 1.088 103 T CB 0.452 69.373 68.868 0.088 0.000 0.946 103 T HN 0.400 nan 8.240 nan 0.000 0.480 104 E N 1.360 121.669 120.200 0.181 0.000 2.331 104 E HA 0.631 4.981 4.350 -0.000 0.000 0.275 104 E C -1.174 175.566 176.600 0.233 0.000 0.895 104 E CA -0.478 56.031 56.400 0.183 0.000 0.753 104 E CB 2.394 32.181 29.700 0.144 0.000 1.216 104 E HN 0.454 nan 8.360 nan 0.000 0.434 105 S N 0.676 116.527 115.700 0.252 0.000 2.565 105 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 105 S C -1.649 173.105 174.600 0.257 0.000 1.153 105 S CA -0.980 57.375 58.200 0.257 0.000 0.835 105 S CB 2.381 65.754 63.200 0.289 0.000 1.122 105 S HN 0.360 nan 8.310 nan 0.000 0.462 106 D N 0.253 120.795 120.400 0.238 0.000 2.736 106 D HA 0.424 5.064 4.640 -0.000 0.000 0.243 106 D C -0.836 175.610 176.300 0.243 0.000 1.304 106 D CA -0.431 53.702 54.000 0.223 0.000 0.934 106 D CB 0.900 41.797 40.800 0.162 0.000 1.382 106 D HN 0.754 nan 8.370 nan 0.000 0.571 107 K N 2.183 122.734 120.400 0.251 0.000 3.069 107 K HA -0.247 4.073 4.320 -0.000 0.000 0.267 107 K C -0.076 176.652 176.600 0.214 0.000 1.082 107 K CA 0.693 57.109 56.287 0.215 0.000 0.782 107 K CB -1.386 31.213 32.500 0.165 0.000 1.230 107 K HN 0.449 nan 8.250 nan 0.000 0.488 108 F N 0.170 120.136 119.950 0.027 0.000 2.387 108 F HA 0.284 4.811 4.527 -0.000 0.000 0.278 108 F C 0.598 176.283 175.800 -0.192 0.000 1.010 108 F CA -0.056 57.886 58.000 -0.097 0.000 1.236 108 F CB 0.345 39.222 39.000 -0.206 0.000 1.137 108 F HN -0.057 nan 8.300 nan 0.000 0.604 109 F N 2.350 122.243 119.950 -0.094 0.000 2.484 109 F HA 0.280 4.807 4.527 -0.000 0.000 0.360 109 F C 0.096 175.730 175.800 -0.278 0.000 1.101 109 F CA -0.196 57.531 58.000 -0.456 0.000 1.251 109 F CB 0.257 38.975 39.000 -0.471 0.000 1.132 109 F HN -0.247 nan 8.300 nan 0.000 0.570 110 I N 2.530 122.841 120.570 -0.431 0.000 2.412 110 I HA 0.148 4.318 4.170 -0.000 0.000 0.296 110 I C 0.125 175.876 176.117 -0.610 0.000 0.987 110 I CA -0.716 60.326 61.300 -0.430 0.000 1.180 110 I CB 1.356 39.117 38.000 -0.399 0.000 1.340 110 I HN 0.598 nan 8.210 nan 0.000 0.455 111 N N 4.427 122.524 118.700 -1.005 0.000 2.440 111 N HA 0.009 4.749 4.740 -0.000 0.000 0.265 111 N C 1.102 176.328 175.510 -0.473 0.000 1.239 111 N CA 0.969 53.359 53.050 -1.101 0.000 0.909 111 N CB 0.452 38.212 38.487 -1.211 0.000 1.066 111 N HN 1.006 nan 8.380 nan 0.000 0.474 112 G N 1.921 110.554 108.800 -0.280 0.000 2.189 112 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 112 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 112 G C 0.987 175.770 174.900 -0.195 0.000 0.975 112 G CA 0.801 45.799 45.100 -0.170 0.000 0.644 112 G HN 0.783 nan 8.290 nan 0.000 0.537 113 S N 0.022 115.543 115.700 -0.298 0.000 2.423 113 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 113 S C 1.459 175.910 174.600 -0.248 0.000 1.014 113 S CA 1.439 59.472 58.200 -0.279 0.000 0.965 113 S CB -0.250 62.601 63.200 -0.581 0.000 0.785 113 S HN 1.648 nan 8.310 nan 0.000 0.495 114 N N 0.168 118.650 118.700 -0.363 0.000 2.909 114 N HA -0.120 4.620 4.740 -0.000 0.000 0.242 114 N C -0.341 174.839 175.510 -0.549 0.000 0.975 114 N CA 1.454 54.261 53.050 -0.406 0.000 0.921 114 N CB -1.889 36.421 38.487 -0.295 0.000 1.112 114 N HN 0.885 nan 8.380 nan 0.000 0.581 115 W N -0.190 120.827 121.300 -0.470 0.000 2.512 115 W HA 0.653 5.313 4.660 0.000 0.000 0.335 115 W C 0.239 176.658 176.519 -0.167 0.000 1.088 115 W CA -0.567 56.517 57.345 -0.434 0.000 1.236 115 W CB 0.459 29.740 29.460 -0.297 0.000 1.307 115 W HN 0.010 nan 8.180 nan 0.000 0.567 116 E N 1.282 121.622 120.200 0.235 0.000 2.601 116 E HA 0.335 4.685 4.350 -0.000 0.000 0.219 116 E C 0.591 177.417 176.600 0.377 0.000 0.964 116 E CA -0.043 56.450 56.400 0.155 0.000 1.050 116 E CB 1.424 31.125 29.700 0.001 0.000 1.068 116 E HN 0.630 nan 8.360 nan 0.000 0.496 117 G N 0.342 109.434 108.800 0.487 0.000 2.606 117 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 117 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 117 G C -1.837 173.185 174.900 0.203 0.000 1.360 117 G CA -0.682 44.623 45.100 0.342 0.000 0.783 117 G HN 0.062 nan 8.290 nan 0.000 0.484 118 I N -0.329 120.310 120.570 0.115 0.000 2.619 118 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 118 I C -1.647 174.549 176.117 0.131 0.000 1.100 118 I CA -1.172 60.130 61.300 0.003 0.000 1.043 118 I CB 2.107 40.139 38.000 0.054 0.000 1.239 118 I HN 0.455 nan 8.210 nan 0.000 0.420 119 L N 7.959 129.183 121.223 0.002 0.000 2.297 119 L HA 0.612 4.952 4.340 -0.000 0.000 0.277 119 L C 0.080 176.911 176.870 -0.066 0.000 1.040 119 L CA -0.095 54.704 54.840 -0.068 0.000 0.867 119 L CB 0.807 42.686 42.059 -0.300 0.000 1.244 119 L HN 0.637 nan 8.230 nan 0.000 0.433 120 G N 5.165 113.988 108.800 0.038 0.000 2.372 120 G HA2 0.342 4.302 3.960 -0.000 0.000 0.286 120 G HA3 0.342 4.302 3.960 -0.000 0.000 0.286 120 G C 0.501 175.392 174.900 -0.015 0.000 1.153 120 G CA -0.349 44.773 45.100 0.036 0.000 0.985 120 G HN 0.742 nan 8.290 nan 0.000 0.429 121 L N 2.004 123.175 121.223 -0.087 0.000 2.607 121 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 121 L C 1.967 178.796 176.870 -0.069 0.000 1.123 121 L CA -0.098 54.647 54.840 -0.159 0.000 0.890 121 L CB -0.064 41.716 42.059 -0.464 0.000 1.103 121 L HN 0.586 nan 8.230 nan 0.000 0.468 122 A N -0.823 121.940 122.820 -0.095 0.000 2.260 122 A HA 0.349 4.669 4.320 -0.000 0.000 0.278 122 A C -0.589 176.749 177.584 -0.410 0.000 1.269 122 A CA -0.129 51.676 52.037 -0.385 0.000 0.824 122 A CB -0.026 18.823 19.000 -0.253 0.000 1.238 122 A HN 0.098 nan 8.150 nan 0.000 0.507 123 Y N -1.666 118.528 120.300 -0.177 0.000 2.316 123 Y HA 0.406 4.956 4.550 0.000 0.000 0.324 123 Y C 1.678 177.568 175.900 -0.017 0.000 1.267 123 Y CA 0.181 58.245 58.100 -0.059 0.000 1.311 123 Y CB 0.849 39.282 38.460 -0.044 0.000 1.267 123 Y HN 0.674 nan 8.280 nan 0.000 0.516 124 A N 0.982 123.927 122.820 0.208 0.000 1.948 124 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 124 A C 2.003 179.646 177.584 0.099 0.000 1.177 124 A CA 2.083 54.195 52.037 0.126 0.000 0.636 124 A CB -0.850 18.219 19.000 0.116 0.000 0.815 124 A HN 0.951 nan 8.150 nan 0.000 0.449 125 E N 0.591 120.864 120.200 0.121 0.000 2.187 125 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 125 E C 1.463 178.115 176.600 0.087 0.000 1.004 125 E CA 1.900 58.363 56.400 0.105 0.000 0.813 125 E CB -0.439 29.351 29.700 0.149 0.000 0.736 125 E HN 0.820 nan 8.360 nan 0.000 0.468 126 I N -2.671 117.920 120.570 0.034 0.000 3.941 126 I HA 0.473 4.643 4.170 -0.000 0.000 0.335 126 I C 0.585 176.680 176.117 -0.037 0.000 1.402 126 I CA -0.475 60.792 61.300 -0.055 0.000 1.112 126 I CB 0.209 38.014 38.000 -0.326 0.000 1.043 126 I HN 0.039 nan 8.210 nan 0.000 0.395 127 A N 1.970 124.798 122.820 0.014 0.000 2.386 127 A HA 0.576 4.896 4.320 -0.000 0.000 0.248 127 A C 0.128 177.729 177.584 0.028 0.000 1.082 127 A CA -0.217 51.843 52.037 0.038 0.000 0.789 127 A CB 0.415 19.456 19.000 0.069 0.000 1.025 127 A HN 0.362 nan 8.150 nan 0.000 0.490 128 R N 1.130 121.649 120.500 0.032 0.000 2.664 128 R HA 0.377 4.717 4.340 -0.000 0.000 0.286 128 R C -2.299 174.027 176.300 0.044 0.000 0.967 128 R CA -2.099 54.004 56.100 0.005 0.000 0.933 128 R CB 0.967 31.223 30.300 -0.075 0.000 1.146 128 R HN 0.405 nan 8.270 nan 0.000 0.468 129 P HA -0.098 nan 4.420 nan 0.000 0.219 129 P C -0.584 176.728 177.300 0.020 0.000 1.150 129 P CA 1.188 64.299 63.100 0.019 0.000 0.814 129 P CB 0.363 32.080 31.700 0.027 0.000 0.787 130 D N -3.579 116.839 120.400 0.031 0.000 2.759 130 D HA 0.113 4.753 4.640 -0.000 0.000 0.321 130 D C -0.344 175.980 176.300 0.041 0.000 1.267 130 D CA -0.712 53.306 54.000 0.031 0.000 0.933 130 D CB -0.314 40.502 40.800 0.027 0.000 1.431 130 D HN -0.251 nan 8.370 nan 0.000 0.504 131 D N -0.916 119.509 120.400 0.040 0.000 2.378 131 D HA -0.087 4.553 4.640 -0.000 0.000 0.227 131 D C 1.231 177.560 176.300 0.049 0.000 1.012 131 D CA 0.766 54.795 54.000 0.049 0.000 0.905 131 D CB -0.364 40.464 40.800 0.046 0.000 0.895 131 D HN 0.282 nan 8.370 nan 0.000 0.532 132 S N -0.629 115.097 115.700 0.043 0.000 2.496 132 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 132 S C 0.868 175.499 174.600 0.051 0.000 0.996 132 S CA -0.561 57.664 58.200 0.041 0.000 0.927 132 S CB -0.441 62.779 63.200 0.033 0.000 0.774 132 S HN 0.224 nan 8.310 nan 0.000 0.524 133 L N 3.554 124.813 121.223 0.061 0.000 2.401 133 L HA 0.344 4.684 4.340 -0.000 0.000 0.283 133 L C 0.253 177.175 176.870 0.087 0.000 1.151 133 L CA -0.184 54.702 54.840 0.077 0.000 0.942 133 L CB -0.253 41.861 42.059 0.091 0.000 1.283 133 L HN 0.307 nan 8.230 nan 0.000 0.442 134 E N 6.181 126.427 120.200 0.077 0.000 2.558 134 E HA 0.050 4.400 4.350 -0.000 0.000 0.255 134 E C -2.157 174.504 176.600 0.102 0.000 0.968 134 E CA -1.237 55.209 56.400 0.076 0.000 0.939 134 E CB 0.565 30.294 29.700 0.048 0.000 0.921 134 E HN 0.435 nan 8.360 nan 0.000 0.477 135 P HA -0.005 nan 4.420 nan 0.000 0.274 135 P C -0.136 177.244 177.300 0.134 0.000 1.237 135 P CA -0.274 62.912 63.100 0.143 0.000 0.793 135 P CB 0.382 32.156 31.700 0.124 0.000 0.977 136 F N 1.404 121.376 119.950 0.037 0.000 2.095 136 F HA -0.221 4.306 4.527 0.000 0.000 0.298 136 F C 1.966 177.737 175.800 -0.048 0.000 1.104 136 F CA 1.560 59.533 58.000 -0.045 0.000 1.232 136 F CB -0.686 38.182 39.000 -0.221 0.000 0.987 136 F HN 0.204 nan 8.300 nan 0.000 0.475 137 F N 1.319 121.216 119.950 -0.089 0.000 2.216 137 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 137 F C 1.988 177.689 175.800 -0.165 0.000 1.085 137 F CA 2.137 60.042 58.000 -0.158 0.000 1.326 137 F CB -0.682 38.293 39.000 -0.042 0.000 1.027 137 F HN 0.020 nan 8.300 nan 0.000 0.497 138 D N -1.180 119.233 120.400 0.022 0.000 2.144 138 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 138 D C 2.329 178.542 176.300 -0.145 0.000 0.978 138 D CA 1.520 55.518 54.000 -0.003 0.000 0.833 138 D CB -0.088 40.755 40.800 0.072 0.000 0.961 138 D HN 0.153 nan 8.370 nan 0.000 0.470 139 S N 0.138 115.697 115.700 -0.235 0.000 2.387 139 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 139 S C 1.741 176.103 174.600 -0.397 0.000 1.026 139 S CA 0.195 58.232 58.200 -0.270 0.000 0.972 139 S CB -0.178 62.862 63.200 -0.266 0.000 0.814 139 S HN 0.165 nan 8.310 nan 0.000 0.477 140 L N 1.961 122.794 121.223 -0.649 0.000 2.012 140 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 140 L C 2.194 178.779 176.870 -0.475 0.000 1.073 140 L CA 1.687 56.125 54.840 -0.671 0.000 0.748 140 L CB -0.701 40.791 42.059 -0.944 0.000 0.891 140 L HN 0.127 nan 8.230 nan 0.000 0.431 141 V N -0.416 119.217 119.914 -0.468 0.000 2.427 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 141 V C 2.574 178.557 176.094 -0.185 0.000 1.051 141 V CA 1.779 63.910 62.300 -0.281 0.000 1.048 141 V CB -0.629 31.096 31.823 -0.164 0.000 0.666 141 V HN 0.450 nan 8.190 nan 0.000 0.456 142 K N -0.242 120.054 120.400 -0.173 0.000 2.057 142 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 142 K C 2.090 178.593 176.600 -0.162 0.000 1.050 142 K CA 1.380 57.590 56.287 -0.129 0.000 0.935 142 K CB -0.121 32.320 32.500 -0.097 0.000 0.715 142 K HN 0.537 nan 8.250 nan 0.000 0.439 143 Q N 0.102 119.786 119.800 -0.194 0.000 2.424 143 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 143 Q C 0.660 176.523 176.000 -0.227 0.000 0.933 143 Q CA 0.642 56.332 55.803 -0.187 0.000 0.929 143 Q CB 0.708 29.347 28.738 -0.164 0.000 1.037 143 Q HN 0.316 nan 8.270 nan 0.000 0.511 144 T N -4.233 110.163 114.554 -0.263 0.000 2.742 144 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 144 T C -0.148 174.358 174.700 -0.323 0.000 1.025 144 T CA -0.783 61.154 62.100 -0.272 0.000 1.020 144 T CB 1.003 69.765 68.868 -0.177 0.000 1.317 144 T HN 0.070 nan 8.240 nan 0.000 0.538 145 H N -1.019 118.017 119.070 -0.056 0.000 2.520 145 H HA 0.476 5.032 4.556 0.000 0.000 0.284 145 H C 0.191 175.500 175.328 -0.032 0.000 1.037 145 H CA -0.428 55.598 56.048 -0.037 0.000 1.168 145 H CB 0.282 30.031 29.762 -0.020 0.000 1.497 145 H HN 0.266 nan 8.280 nan 0.000 0.547 146 V N 3.318 123.242 119.914 0.017 0.000 2.584 146 V HA -0.046 4.074 4.120 -0.000 0.000 0.303 146 V C -1.788 174.333 176.094 0.044 0.000 1.035 146 V CA -1.081 61.225 62.300 0.011 0.000 1.172 146 V CB 0.313 32.090 31.823 -0.077 0.000 0.896 146 V HN 0.227 nan 8.190 nan 0.000 0.486 147 P HA -0.014 nan 4.420 nan 0.000 0.265 147 P C -0.012 177.410 177.300 0.203 0.000 1.187 147 P CA 0.004 63.179 63.100 0.127 0.000 0.766 147 P CB 0.248 32.019 31.700 0.120 0.000 0.820 148 N N 3.779 122.611 118.700 0.219 0.000 2.971 148 N HA 0.198 4.938 4.740 -0.000 0.000 0.294 148 N C -0.710 175.036 175.510 0.393 0.000 1.210 148 N CA 0.088 53.357 53.050 0.366 0.000 1.157 148 N CB -1.199 37.452 38.487 0.273 0.000 1.450 148 N HN 0.340 nan 8.380 nan 0.000 0.527 149 L N -1.216 120.290 121.223 0.471 0.000 2.921 149 L HA 0.625 4.965 4.340 -0.000 0.000 0.261 149 L C -1.798 175.237 176.870 0.276 0.000 0.984 149 L CA -1.182 53.777 54.840 0.197 0.000 0.951 149 L CB 0.849 42.945 42.059 0.061 0.000 1.495 149 L HN 0.004 nan 8.230 nan 0.000 0.414 150 F N -0.118 119.809 119.950 -0.039 0.000 2.643 150 F HA 0.960 5.487 4.527 0.000 0.000 0.314 150 F C -0.668 175.123 175.800 -0.014 0.000 1.096 150 F CA -0.362 57.630 58.000 -0.014 0.000 0.953 150 F CB 1.522 40.432 39.000 -0.150 0.000 1.345 150 F HN 0.734 nan 8.300 nan 0.000 0.468 151 S N 1.202 116.967 115.700 0.109 0.000 2.570 151 S HA 0.876 5.346 4.470 -0.000 0.000 0.286 151 S C -1.559 173.128 174.600 0.145 0.000 1.099 151 S CA -0.823 57.335 58.200 -0.071 0.000 0.913 151 S CB 1.926 64.968 63.200 -0.263 0.000 1.085 151 S HN 0.853 nan 8.310 nan 0.000 0.480 152 L N 1.560 122.831 121.223 0.081 0.000 2.385 152 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 152 L C -0.567 176.433 176.870 0.217 0.000 0.990 152 L CA -0.403 54.541 54.840 0.174 0.000 0.821 152 L CB 2.193 44.348 42.059 0.160 0.000 1.279 152 L HN 0.784 nan 8.230 nan 0.000 0.412 153 Q N 4.617 124.535 119.800 0.196 0.000 2.401 153 Q HA 0.479 4.819 4.340 -0.000 0.000 0.260 153 Q C -1.711 174.242 176.000 -0.078 0.000 1.034 153 Q CA -0.528 55.356 55.803 0.135 0.000 0.737 153 Q CB 1.329 30.123 28.738 0.093 0.000 1.227 153 Q HN 0.611 nan 8.270 nan 0.000 0.488 154 L N 3.215 124.319 121.223 -0.199 0.000 2.275 154 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 154 L C -0.588 176.058 176.870 -0.373 0.000 1.046 154 L CA -0.825 53.673 54.840 -0.570 0.000 0.805 154 L CB 1.257 42.836 42.059 -0.800 0.000 1.193 154 L HN 0.643 nan 8.230 nan 0.000 0.426 155 c N 3.201 121.629 118.600 -0.287 0.000 2.239 155 c HA 0.518 5.088 4.570 -0.000 0.000 0.323 155 c C 1.065 175.177 174.090 0.037 0.000 1.205 155 c CA -0.951 55.330 56.329 -0.081 0.000 1.584 155 c CB 0.096 42.578 42.510 -0.046 0.000 2.201 155 c HN 0.927 nan 8.230 nan 0.000 0.475 156 G N 1.749 110.562 108.800 0.021 0.000 2.467 156 G HA2 0.462 4.422 3.960 -0.000 0.000 0.257 156 G HA3 0.462 4.422 3.960 -0.000 0.000 0.257 156 G C 0.773 175.599 174.900 -0.124 0.000 1.227 156 G CA 0.232 45.347 45.100 0.025 0.000 0.835 156 G HN 0.945 nan 8.290 nan 0.000 0.556 157 A N 0.725 123.384 122.820 -0.268 0.000 1.970 157 A HA 0.422 4.742 4.320 -0.000 0.000 0.216 157 A C 2.141 179.336 177.584 -0.647 0.000 1.170 157 A CA 1.612 53.285 52.037 -0.606 0.000 0.645 157 A CB -0.478 17.885 19.000 -1.062 0.000 0.816 157 A HN 2.316 nan 8.150 nan 0.000 0.447 158 G N -2.262 106.323 108.800 -0.358 0.000 2.176 158 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.253 158 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.253 158 G C 0.100 175.077 174.900 0.128 0.000 0.979 158 G CA 0.450 45.504 45.100 -0.076 0.000 0.641 158 G HN 1.464 nan 8.290 nan 0.000 0.530 159 F N -1.898 118.093 119.950 0.068 0.000 2.713 159 F HA 0.813 5.340 4.527 0.000 0.000 0.311 159 F C -2.650 173.150 175.800 -0.000 0.000 1.141 159 F CA -2.580 55.441 58.000 0.035 0.000 0.939 159 F CB 0.530 39.548 39.000 0.029 0.000 1.325 159 F HN -0.012 nan 8.300 nan 0.000 0.453 160 P HA 0.372 nan 4.420 nan 0.000 0.275 160 P C -1.245 176.147 177.300 0.154 0.000 1.228 160 P CA -0.103 63.053 63.100 0.093 0.000 0.786 160 P CB 1.643 33.370 31.700 0.045 0.000 0.927 161 L N 2.679 123.933 121.223 0.052 0.000 2.356 161 L HA 0.390 4.730 4.340 -0.000 0.000 0.277 161 L C 1.157 178.044 176.870 0.027 0.000 0.996 161 L CA -0.817 54.059 54.840 0.059 0.000 0.822 161 L CB 1.566 43.623 42.059 -0.003 0.000 1.256 161 L HN 0.468 nan 8.230 nan 0.000 0.413 162 N N 1.447 120.168 118.700 0.035 0.000 2.379 162 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 162 N C 0.563 176.075 175.510 0.003 0.000 1.254 162 N CA -0.676 52.382 53.050 0.012 0.000 0.958 162 N CB 1.057 39.553 38.487 0.014 0.000 1.208 162 N HN 0.590 nan 8.380 nan 0.000 0.532 163 Q N 0.788 120.584 119.800 -0.007 0.000 2.096 163 Q HA -0.234 4.106 4.340 -0.000 0.000 0.208 163 Q C 2.080 178.079 176.000 -0.003 0.000 0.993 163 Q CA 2.349 58.145 55.803 -0.012 0.000 0.862 163 Q CB -0.691 28.037 28.738 -0.017 0.000 0.915 163 Q HN 0.725 nan 8.270 nan 0.000 0.416 164 S N -0.617 115.085 115.700 0.004 0.000 2.356 164 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 164 S C 1.705 176.313 174.600 0.015 0.000 1.032 164 S CA 1.555 59.760 58.200 0.008 0.000 1.005 164 S CB -0.297 62.909 63.200 0.010 0.000 0.867 164 S HN 0.594 nan 8.310 nan 0.000 0.449 165 E N -0.012 120.201 120.200 0.022 0.000 2.110 165 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 165 E C 2.137 178.750 176.600 0.022 0.000 0.988 165 E CA 1.326 57.746 56.400 0.033 0.000 0.804 165 E CB -0.171 29.567 29.700 0.062 0.000 0.745 165 E HN 0.372 nan 8.360 nan 0.000 0.458 166 V N 1.463 121.384 119.914 0.011 0.000 2.295 166 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 166 V C 2.303 178.407 176.094 0.016 0.000 1.049 166 V CA 1.459 63.759 62.300 -0.001 0.000 1.024 166 V CB -0.449 31.373 31.823 -0.002 0.000 0.648 166 V HN 0.275 nan 8.190 nan 0.000 0.447 167 L N 0.255 121.494 121.223 0.028 0.000 2.042 167 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 167 L C 2.316 179.202 176.870 0.026 0.000 1.076 167 L CA 1.778 56.642 54.840 0.041 0.000 0.749 167 L CB -0.615 41.456 42.059 0.020 0.000 0.893 167 L HN 0.385 nan 8.230 nan 0.000 0.432 168 A N -0.965 121.864 122.820 0.016 0.000 2.307 168 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 168 A C 0.917 178.505 177.584 0.005 0.000 1.228 168 A CA 0.353 52.397 52.037 0.011 0.000 0.857 168 A CB -0.245 18.763 19.000 0.013 0.000 0.897 168 A HN 0.425 nan 8.150 nan 0.000 0.495 169 S N -1.544 114.156 115.700 -0.000 0.000 2.677 169 S HA 0.679 5.149 4.470 -0.000 0.000 0.304 169 S C -0.585 173.998 174.600 -0.027 0.000 1.108 169 S CA -0.684 57.512 58.200 -0.006 0.000 0.944 169 S CB 1.530 64.734 63.200 0.007 0.000 1.127 169 S HN 0.125 nan 8.310 nan 0.000 0.511 170 V N 1.622 121.519 119.914 -0.028 0.000 2.432 170 V HA 0.530 4.650 4.120 -0.000 0.000 0.275 170 V C 1.298 177.380 176.094 -0.019 0.000 1.043 170 V CA 0.237 62.513 62.300 -0.039 0.000 0.925 170 V CB 0.982 32.781 31.823 -0.040 0.000 0.985 170 V HN 1.187 nan 8.190 nan 0.000 0.466 171 G N 2.729 111.524 108.800 -0.010 0.000 3.088 171 G HA2 0.566 4.526 3.960 -0.000 0.000 0.217 171 G HA3 0.566 4.526 3.960 -0.000 0.000 0.217 171 G C 0.529 175.478 174.900 0.082 0.000 1.159 171 G CA 0.565 45.733 45.100 0.114 0.000 0.760 171 G HN 1.307 nan 8.290 nan 0.000 0.550 172 G N -0.942 107.851 108.800 -0.012 0.000 2.302 172 G HA2 0.343 4.303 3.960 -0.000 0.000 0.276 172 G HA3 0.343 4.303 3.960 -0.000 0.000 0.276 172 G C -1.133 173.744 174.900 -0.038 0.000 1.316 172 G CA -0.164 44.902 45.100 -0.056 0.000 0.988 172 G HN 0.677 nan 8.290 nan 0.000 0.479 173 S N -0.462 115.227 115.700 -0.018 0.000 2.541 173 S HA 0.731 5.201 4.470 -0.000 0.000 0.280 173 S C -0.460 174.184 174.600 0.074 0.000 1.112 173 S CA -0.391 57.825 58.200 0.025 0.000 0.925 173 S CB 1.740 64.962 63.200 0.036 0.000 1.067 173 S HN 0.951 nan 8.310 nan 0.000 0.479 174 M N 4.328 123.977 119.600 0.082 0.000 2.046 174 M HA 0.498 4.978 4.480 -0.000 0.000 0.309 174 M C -1.813 174.580 176.300 0.154 0.000 0.935 174 M CA -0.653 54.718 55.300 0.118 0.000 0.915 174 M CB 0.291 32.924 32.600 0.056 0.000 1.474 174 M HN 0.439 nan 8.290 nan 0.000 0.415 175 I N 6.821 127.520 120.570 0.214 0.000 2.297 175 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 175 I C -0.183 176.085 176.117 0.252 0.000 1.033 175 I CA -0.367 61.060 61.300 0.212 0.000 1.253 175 I CB 0.366 38.510 38.000 0.239 0.000 1.396 175 I HN 0.744 nan 8.210 nan 0.000 0.476 176 I N 5.513 126.225 120.570 0.236 0.000 2.312 176 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 176 I C 1.219 177.500 176.117 0.275 0.000 1.031 176 I CA 0.114 61.603 61.300 0.315 0.000 1.293 176 I CB 1.001 39.160 38.000 0.265 0.000 1.403 176 I HN 0.873 nan 8.210 nan 0.000 0.484 177 G N 4.034 113.043 108.800 0.349 0.000 2.157 177 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.248 177 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.248 177 G C 0.219 175.227 174.900 0.180 0.000 0.979 177 G CA -0.170 45.081 45.100 0.252 0.000 0.650 177 G HN 1.118 nan 8.290 nan 0.000 0.529 178 G N -1.278 107.628 108.800 0.177 0.000 2.554 178 G HA2 0.661 4.621 3.960 -0.000 0.000 0.306 178 G HA3 0.661 4.621 3.960 -0.000 0.000 0.306 178 G C -1.537 173.458 174.900 0.158 0.000 1.320 178 G CA -0.502 44.681 45.100 0.139 0.000 0.800 178 G HN 0.750 nan 8.290 nan 0.000 0.481 179 I N 0.865 121.540 120.570 0.176 0.000 2.499 179 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 179 I C -1.478 174.815 176.117 0.293 0.000 1.048 179 I CA -0.655 60.823 61.300 0.298 0.000 1.062 179 I CB 2.402 40.584 38.000 0.304 0.000 1.238 179 I HN 0.352 nan 8.210 nan 0.000 0.426 180 D N 5.292 125.917 120.400 0.376 0.000 2.414 180 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 180 D C 0.814 177.259 176.300 0.241 0.000 1.070 180 D CA -0.272 53.827 54.000 0.166 0.000 0.839 180 D CB 0.886 41.728 40.800 0.070 0.000 1.079 180 D HN 0.601 nan 8.370 nan 0.000 0.521 181 H N 1.206 120.324 119.070 0.079 0.000 2.489 181 H HA -0.111 4.445 4.556 -0.000 0.000 0.293 181 H C 1.965 177.078 175.328 -0.360 0.000 1.066 181 H CA 1.013 56.975 56.048 -0.143 0.000 1.305 181 H CB 0.538 30.211 29.762 -0.149 0.000 1.386 181 H HN 0.344 nan 8.280 nan 0.000 0.551 182 S N 0.752 116.396 115.700 -0.093 0.000 2.555 182 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 182 S C 1.708 176.196 174.600 -0.185 0.000 0.978 182 S CA 0.360 58.475 58.200 -0.142 0.000 0.934 182 S CB -0.280 62.865 63.200 -0.091 0.000 0.766 182 S HN 0.364 nan 8.310 nan 0.000 0.533 183 L N 0.238 121.311 121.223 -0.251 0.000 2.558 183 L HA 0.288 4.628 4.340 -0.000 0.000 0.225 183 L C 0.551 177.302 176.870 -0.199 0.000 1.128 183 L CA -0.084 54.541 54.840 -0.360 0.000 0.868 183 L CB -0.380 41.172 42.059 -0.846 0.000 1.006 183 L HN 0.599 nan 8.230 nan 0.000 0.454 184 Y N -2.528 117.635 120.300 -0.229 0.000 2.728 184 Y HA 0.699 5.249 4.550 -0.000 0.000 0.330 184 Y C -0.419 175.466 175.900 -0.026 0.000 1.234 184 Y CA -1.508 56.552 58.100 -0.066 0.000 1.070 184 Y CB 0.916 39.412 38.460 0.060 0.000 1.300 184 Y HN -0.132 nan 8.280 nan 0.000 0.467 185 T N -1.548 113.092 114.554 0.142 0.000 2.883 185 T HA 0.763 5.113 4.350 -0.000 0.000 0.296 185 T C 0.264 175.069 174.700 0.175 0.000 1.117 185 T CA -0.315 61.794 62.100 0.015 0.000 1.006 185 T CB 1.105 69.981 68.868 0.014 0.000 1.191 185 T HN 2.396 nan 8.240 nan 0.000 0.508 186 G N 1.334 110.188 108.800 0.089 0.000 2.598 186 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.244 186 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.244 186 G C -0.232 174.784 174.900 0.193 0.000 1.302 186 G CA -0.238 44.940 45.100 0.130 0.000 0.903 186 G HN 1.319 nan 8.290 nan 0.000 0.575 187 S N -0.711 115.088 115.700 0.164 0.000 2.651 187 S HA 0.691 5.161 4.470 -0.000 0.000 0.291 187 S C 0.305 174.889 174.600 -0.027 0.000 1.141 187 S CA -0.578 57.656 58.200 0.058 0.000 1.027 187 S CB 1.548 64.703 63.200 -0.075 0.000 1.043 187 S HN 0.650 nan 8.310 nan 0.000 0.530 188 L N 1.870 122.944 121.223 -0.247 0.000 2.292 188 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 188 L C -1.189 175.305 176.870 -0.626 0.000 1.065 188 L CA -0.219 54.338 54.840 -0.472 0.000 0.806 188 L CB 0.594 42.292 42.059 -0.601 0.000 1.175 188 L HN 0.641 nan 8.230 nan 0.000 0.431 189 W N 2.764 123.623 121.300 -0.735 0.000 2.587 189 W HA 0.454 5.114 4.660 -0.000 0.000 0.324 189 W C -0.744 175.193 176.519 -0.971 0.000 1.040 189 W CA -0.238 56.547 57.345 -0.935 0.000 1.222 189 W CB 1.199 29.693 29.460 -1.610 0.000 1.381 189 W HN 0.207 nan 8.180 nan 0.000 0.483 190 Y N 1.520 121.683 120.300 -0.227 0.000 2.387 190 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 190 Y C 0.594 176.712 175.900 0.364 0.000 1.067 190 Y CA -0.759 57.360 58.100 0.032 0.000 1.114 190 Y CB 2.098 40.534 38.460 -0.039 0.000 1.208 190 Y HN 0.154 nan 8.280 nan 0.000 0.458 191 T N 4.157 119.050 114.554 0.564 0.000 2.887 191 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 191 T C -2.881 172.002 174.700 0.305 0.000 1.021 191 T CA -2.641 59.743 62.100 0.473 0.000 1.000 191 T CB 1.195 70.295 68.868 0.385 0.000 1.034 191 T HN 0.247 nan 8.240 nan 0.000 0.467 192 P HA 0.330 nan 4.420 nan 0.000 0.271 192 P C -0.582 176.834 177.300 0.193 0.000 1.218 192 P CA -0.283 62.927 63.100 0.183 0.000 0.780 192 P CB 0.364 32.152 31.700 0.145 0.000 0.901 193 I N 3.340 124.028 120.570 0.196 0.000 2.322 193 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 193 I C 1.981 178.213 176.117 0.192 0.000 1.060 193 I CA -0.074 61.371 61.300 0.242 0.000 1.309 193 I CB 0.567 38.744 38.000 0.295 0.000 1.415 193 I HN 0.441 nan 8.210 nan 0.000 0.492 194 R N 5.648 126.273 120.500 0.208 0.000 2.080 194 R HA -0.001 4.339 4.340 -0.000 0.000 0.236 194 R C 0.854 177.236 176.300 0.137 0.000 1.137 194 R CA 1.394 57.595 56.100 0.170 0.000 0.943 194 R CB 0.304 30.723 30.300 0.198 0.000 0.846 194 R HN 0.543 nan 8.270 nan 0.000 0.431 195 R N 0.223 120.844 120.500 0.202 0.000 2.698 195 R HA 0.128 4.468 4.340 -0.000 0.000 0.275 195 R C -1.500 174.919 176.300 0.199 0.000 1.001 195 R CA -0.445 55.718 56.100 0.105 0.000 0.896 195 R CB 1.855 32.134 30.300 -0.035 0.000 1.218 195 R HN 0.111 nan 8.270 nan 0.000 0.462 196 E N 4.201 124.356 120.200 -0.076 0.000 1.856 196 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 196 E C -0.063 176.497 176.600 -0.068 0.000 1.137 196 E CA -0.009 56.112 56.400 -0.466 0.000 1.007 196 E CB 0.270 29.293 29.700 -1.130 0.000 1.117 196 E HN 0.464 nan 8.360 nan 0.000 0.438 197 W N 1.676 122.971 121.300 -0.007 0.000 4.757 197 W HA 0.199 4.859 4.660 0.000 0.000 0.172 197 W C -0.298 176.227 176.519 0.011 0.000 3.206 197 W CA -0.195 57.162 57.345 0.020 0.000 1.735 197 W CB -0.438 29.013 29.460 -0.015 0.000 1.720 197 W HN 0.058 nan 8.180 nan 0.000 0.705 198 Y N 0.343 120.415 120.300 -0.381 0.000 2.418 198 Y HA 0.368 4.918 4.550 -0.000 0.000 0.327 198 Y C -0.234 175.594 175.900 -0.120 0.000 1.309 198 Y CA -0.579 57.304 58.100 -0.362 0.000 1.423 198 Y CB 0.200 38.295 38.460 -0.608 0.000 1.423 198 Y HN -0.191 nan 8.280 nan 0.000 0.532 199 Y N 0.991 121.482 120.300 0.318 0.000 2.714 199 Y HA 0.133 4.683 4.550 -0.000 0.000 0.333 199 Y C 0.269 176.333 175.900 0.272 0.000 1.220 199 Y CA -0.389 57.927 58.100 0.360 0.000 1.513 199 Y CB -0.106 38.594 38.460 0.399 0.000 1.435 199 Y HN 0.404 nan 8.280 nan 0.000 0.489 200 E N 2.782 123.207 120.200 0.374 0.000 2.313 200 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 200 E C -0.733 176.037 176.600 0.283 0.000 1.031 200 E CA -0.517 56.070 56.400 0.310 0.000 0.857 200 E CB 0.839 30.805 29.700 0.444 0.000 1.040 200 E HN 0.416 nan 8.360 nan 0.000 0.408 201 V N 1.409 121.453 119.914 0.216 0.000 3.156 201 V HA 0.647 4.767 4.120 -0.000 0.000 0.311 201 V C -0.556 175.618 176.094 0.133 0.000 1.208 201 V CA -1.035 61.370 62.300 0.175 0.000 1.063 201 V CB 1.587 33.502 31.823 0.153 0.000 1.098 201 V HN 0.630 nan 8.190 nan 0.000 0.452 202 I N 1.381 122.008 120.570 0.095 0.000 2.447 202 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 202 I C -0.726 175.403 176.117 0.019 0.000 1.023 202 I CA -0.362 60.985 61.300 0.080 0.000 1.083 202 I CB 1.834 39.890 38.000 0.093 0.000 1.245 202 I HN 0.494 nan 8.210 nan 0.000 0.434 203 I N 6.601 127.190 120.570 0.030 0.000 2.365 203 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 203 I C 1.063 177.225 176.117 0.077 0.000 1.004 203 I CA -0.273 61.014 61.300 -0.021 0.000 1.311 203 I CB 1.696 39.668 38.000 -0.047 0.000 1.401 203 I HN 0.492 nan 8.210 nan 0.000 0.491 204 V N 2.733 122.665 119.914 0.030 0.000 3.645 204 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 204 V C 0.444 176.591 176.094 0.088 0.000 1.356 204 V CA 0.028 62.378 62.300 0.083 0.000 1.051 204 V CB -0.018 31.815 31.823 0.017 0.000 0.828 204 V HN 0.874 nan 8.190 nan 0.000 0.441 205 R N -0.319 120.160 120.500 -0.036 0.000 2.664 205 R HA 0.667 5.007 4.340 -0.000 0.000 0.260 205 R C -2.503 173.620 176.300 -0.294 0.000 1.062 205 R CA -0.339 55.670 56.100 -0.151 0.000 0.902 205 R CB 2.573 32.584 30.300 -0.481 0.000 1.258 205 R HN 0.054 nan 8.270 nan 0.000 0.465 206 V N 2.436 122.110 119.914 -0.400 0.000 2.709 206 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 206 V C -0.777 175.236 176.094 -0.136 0.000 1.062 206 V CA -0.760 61.334 62.300 -0.343 0.000 0.901 206 V CB 2.021 33.471 31.823 -0.622 0.000 1.003 206 V HN 0.790 nan 8.190 nan 0.000 0.425 207 E N 3.883 124.053 120.200 -0.050 0.000 2.288 207 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 207 E C -1.528 175.070 176.600 -0.004 0.000 0.885 207 E CA -0.856 55.538 56.400 -0.010 0.000 0.767 207 E CB 2.678 32.406 29.700 0.046 0.000 1.220 207 E HN 0.384 nan 8.360 nan 0.000 0.427 208 I N 2.572 123.149 120.570 0.011 0.000 2.382 208 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 208 I C 0.128 176.278 176.117 0.055 0.000 1.007 208 I CA -0.343 60.979 61.300 0.037 0.000 1.142 208 I CB 0.386 38.404 38.000 0.029 0.000 1.289 208 I HN 0.764 nan 8.210 nan 0.000 0.453 209 N N 4.779 123.527 118.700 0.080 0.000 2.725 209 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 209 N C 1.195 176.736 175.510 0.051 0.000 1.031 209 N CA 0.587 53.684 53.050 0.077 0.000 0.720 209 N CB -0.376 38.161 38.487 0.084 0.000 0.930 209 N HN 1.143 nan 8.380 nan 0.000 0.543 210 G N -0.221 108.605 108.800 0.044 0.000 2.245 210 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 210 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 210 G C -0.074 174.836 174.900 0.016 0.000 0.985 210 G CA 0.790 45.911 45.100 0.034 0.000 0.625 210 G HN 0.618 nan 8.290 nan 0.000 0.536 211 Q N 1.057 120.865 119.800 0.014 0.000 2.294 211 Q HA 0.444 4.784 4.340 -0.000 0.000 0.257 211 Q C -0.384 175.609 176.000 -0.012 0.000 0.955 211 Q CA -0.597 55.206 55.803 -0.001 0.000 0.936 211 Q CB 0.577 29.316 28.738 0.003 0.000 1.188 211 Q HN 0.243 nan 8.270 nan 0.000 0.420 212 D N 3.619 124.002 120.400 -0.028 0.000 2.450 212 D HA -0.090 4.550 4.640 -0.000 0.000 0.247 212 D C 0.638 176.934 176.300 -0.007 0.000 1.162 212 D CA 0.009 53.986 54.000 -0.038 0.000 0.879 212 D CB 0.861 41.626 40.800 -0.060 0.000 1.163 212 D HN 0.604 nan 8.370 nan 0.000 0.472 213 L N 4.211 125.445 121.223 0.018 0.000 2.201 213 L HA -0.003 4.337 4.340 -0.000 0.000 0.212 213 L C 1.440 178.353 176.870 0.071 0.000 1.105 213 L CA 1.174 56.047 54.840 0.056 0.000 0.775 213 L CB -0.834 41.288 42.059 0.106 0.000 0.913 213 L HN 0.783 nan 8.230 nan 0.000 0.440 214 K N -0.286 120.158 120.400 0.073 0.000 3.150 214 K HA -0.229 4.091 4.320 -0.000 0.000 0.267 214 K C -0.314 176.286 176.600 0.000 0.000 1.028 214 K CA 0.450 56.754 56.287 0.028 0.000 0.753 214 K CB -0.977 31.520 32.500 -0.005 0.000 1.288 214 K HN 0.338 nan 8.250 nan 0.000 0.473 215 M N 0.259 119.854 119.600 -0.008 0.000 2.654 215 M HA 0.183 4.663 4.480 -0.000 0.000 0.310 215 M C 0.175 176.293 176.300 -0.303 0.000 1.211 215 M CA -0.924 54.273 55.300 -0.172 0.000 0.947 215 M CB 0.908 33.361 32.600 -0.244 0.000 1.647 215 M HN 0.068 nan 8.290 nan 0.000 0.481 216 D N 1.043 121.282 120.400 -0.269 0.000 2.487 216 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 216 D C 1.079 177.136 176.300 -0.406 0.000 1.154 216 D CA -0.241 53.616 54.000 -0.238 0.000 0.876 216 D CB 0.963 41.664 40.800 -0.166 0.000 1.161 216 D HN 0.801 nan 8.370 nan 0.000 0.478 217 c N 3.750 122.163 118.600 -0.312 0.000 2.409 217 c HA -0.062 4.508 4.570 -0.000 0.000 0.284 217 c C 2.202 176.176 174.090 -0.194 0.000 1.354 217 c CA 0.108 56.245 56.329 -0.320 0.000 1.787 217 c CB -0.766 41.740 42.510 -0.007 0.000 1.900 217 c HN 0.657 nan 8.230 nan 0.000 0.520 218 K N 0.769 121.102 120.400 -0.112 0.000 2.211 218 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 218 K C 2.231 178.831 176.600 -0.000 0.000 1.047 218 K CA 1.535 57.828 56.287 0.010 0.000 0.935 218 K CB -0.107 32.419 32.500 0.042 0.000 0.728 218 K HN 0.566 nan 8.250 nan 0.000 0.452 219 E N -0.064 120.038 120.200 -0.163 0.000 2.110 219 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 219 E C 1.842 178.459 176.600 0.029 0.000 0.988 219 E CA 1.314 57.641 56.400 -0.122 0.000 0.804 219 E CB -0.293 29.260 29.700 -0.245 0.000 0.745 219 E HN 0.545 nan 8.360 nan 0.000 0.458 220 Y N 0.964 121.298 120.300 0.056 0.000 2.333 220 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 220 Y C 1.503 177.435 175.900 0.053 0.000 1.144 220 Y CA 0.512 58.638 58.100 0.043 0.000 1.228 220 Y CB 0.117 38.584 38.460 0.013 0.000 0.985 220 Y HN 0.045 nan 8.280 nan 0.000 0.542 221 N N -0.885 117.943 118.700 0.214 0.000 2.282 221 N HA -0.044 4.696 4.740 -0.000 0.000 0.240 221 N C -0.707 174.884 175.510 0.135 0.000 1.182 221 N CA -0.163 52.984 53.050 0.162 0.000 0.874 221 N CB 0.060 38.653 38.487 0.176 0.000 1.126 221 N HN 0.177 nan 8.380 nan 0.000 0.516 222 Y N 2.886 123.158 120.300 -0.046 0.000 2.828 222 Y HA -0.047 4.503 4.550 -0.000 0.000 0.359 222 Y C 0.954 176.669 175.900 -0.307 0.000 1.258 222 Y CA 0.572 58.538 58.100 -0.225 0.000 1.652 222 Y CB -0.563 37.792 38.460 -0.176 0.000 1.232 222 Y HN 0.347 nan 8.280 nan 0.000 0.513 223 D N 1.843 121.827 120.400 -0.694 0.000 2.961 223 D HA -0.193 4.447 4.640 -0.000 0.000 0.242 223 D C -0.950 175.325 176.300 -0.042 0.000 0.826 223 D CA 1.597 55.247 54.000 -0.585 0.000 1.934 223 D CB -1.129 39.310 40.800 -0.601 0.000 1.290 223 D HN 0.697 nan 8.370 nan 0.000 0.633 224 K N -1.046 119.327 120.400 -0.044 0.000 2.711 224 K HA 0.711 5.031 4.320 -0.000 0.000 0.294 224 K C -1.797 174.806 176.600 0.004 0.000 1.037 224 K CA -0.856 55.475 56.287 0.073 0.000 0.858 224 K CB 1.645 34.200 32.500 0.091 0.000 1.521 224 K HN 0.047 nan 8.250 nan 0.000 0.386 225 S N 0.948 116.676 115.700 0.047 0.000 2.594 225 S HA 0.650 5.120 4.470 -0.000 0.000 0.296 225 S C -0.655 173.964 174.600 0.031 0.000 1.124 225 S CA -0.838 57.377 58.200 0.026 0.000 1.011 225 S CB 0.552 63.788 63.200 0.061 0.000 1.016 225 S HN 0.577 nan 8.310 nan 0.000 0.485 226 I N -0.505 120.062 120.570 -0.005 0.000 3.042 226 I HA 0.811 4.981 4.170 -0.000 0.000 0.310 226 I C -1.304 174.888 176.117 0.125 0.000 1.117 226 I CA -1.259 60.073 61.300 0.053 0.000 1.003 226 I CB 1.877 39.826 38.000 -0.084 0.000 1.228 226 I HN 0.253 nan 8.210 nan 0.000 0.443 227 V N 2.554 122.611 119.914 0.240 0.000 2.347 227 V HA 0.398 4.518 4.120 -0.000 0.000 0.280 227 V C -1.005 175.262 176.094 0.288 0.000 1.021 227 V CA 0.038 62.498 62.300 0.267 0.000 0.847 227 V CB 0.922 32.925 31.823 0.300 0.000 0.990 227 V HN 0.738 nan 8.190 nan 0.000 0.444 228 D N 2.928 123.447 120.400 0.198 0.000 2.421 228 D HA 0.233 4.873 4.640 -0.000 0.000 0.254 228 D C 1.068 177.440 176.300 0.120 0.000 1.238 228 D CA -0.098 53.997 54.000 0.158 0.000 0.919 228 D CB 1.986 42.852 40.800 0.109 0.000 1.152 228 D HN 0.467 nan 8.370 nan 0.000 0.552 229 S N 1.416 117.175 115.700 0.099 0.000 2.481 229 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 229 S C 1.780 176.413 174.600 0.055 0.000 0.996 229 S CA 0.634 58.878 58.200 0.073 0.000 0.942 229 S CB 0.070 63.284 63.200 0.023 0.000 0.768 229 S HN 0.402 nan 8.310 nan 0.000 0.520 230 G N 0.263 109.083 108.800 0.033 0.000 2.985 230 G HA2 0.282 4.242 3.960 -0.000 0.000 0.209 230 G HA3 0.282 4.242 3.960 -0.000 0.000 0.209 230 G C 0.101 175.005 174.900 0.007 0.000 1.165 230 G CA 0.006 45.103 45.100 -0.005 0.000 0.776 230 G HN 0.474 nan 8.290 nan 0.000 0.541 231 T N -0.036 114.539 114.554 0.036 0.000 2.807 231 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 231 T C 1.260 175.985 174.700 0.042 0.000 0.993 231 T CA -0.372 61.744 62.100 0.026 0.000 0.970 231 T CB 1.982 70.865 68.868 0.025 0.000 0.950 231 T HN -0.044 nan 8.240 nan 0.000 0.441 232 T N 3.255 117.827 114.554 0.030 0.000 2.701 232 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 232 T C 1.105 175.827 174.700 0.037 0.000 1.040 232 T CA 1.007 63.133 62.100 0.043 0.000 1.147 232 T CB -0.070 68.813 68.868 0.025 0.000 0.865 232 T HN 0.416 nan 8.240 nan 0.000 0.426 233 N N 1.050 119.756 118.700 0.009 0.000 2.434 233 N HA 0.277 5.017 4.740 -0.000 0.000 0.266 233 N C -0.697 174.811 175.510 -0.003 0.000 1.223 233 N CA -0.544 52.499 53.050 -0.011 0.000 0.972 233 N CB 0.312 38.771 38.487 -0.047 0.000 1.207 233 N HN 0.144 nan 8.380 nan 0.000 0.525 234 L N 1.661 122.873 121.223 -0.019 0.000 2.283 234 L HA 0.297 4.637 4.340 -0.000 0.000 0.287 234 L C -0.392 176.468 176.870 -0.018 0.000 1.073 234 L CA -0.335 54.501 54.840 -0.007 0.000 0.822 234 L CB -0.034 42.015 42.059 -0.016 0.000 1.186 234 L HN 0.338 nan 8.230 nan 0.000 0.436 235 R N 6.432 126.924 120.500 -0.012 0.000 2.460 235 R HA 0.645 4.985 4.340 -0.000 0.000 0.303 235 R C -1.175 175.132 176.300 0.011 0.000 0.968 235 R CA -0.840 55.246 56.100 -0.024 0.000 0.889 235 R CB 1.976 32.245 30.300 -0.051 0.000 1.123 235 R HN 0.608 nan 8.270 nan 0.000 0.455 236 L N 3.191 124.445 121.223 0.051 0.000 2.381 236 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 236 L C -2.378 174.558 176.870 0.109 0.000 0.997 236 L CA -2.719 52.191 54.840 0.116 0.000 0.818 236 L CB 2.310 44.508 42.059 0.232 0.000 1.310 236 L HN 0.221 nan 8.230 nan 0.000 0.416 237 P HA -0.029 nan 4.420 nan 0.000 0.266 237 P C 0.337 177.740 177.300 0.172 0.000 1.193 237 P CA -0.053 63.113 63.100 0.111 0.000 0.770 237 P CB 0.697 32.495 31.700 0.163 0.000 0.836 238 K N 3.657 124.146 120.400 0.149 0.000 2.071 238 K HA -0.290 4.030 4.320 -0.000 0.000 0.217 238 K C 1.438 178.163 176.600 0.208 0.000 1.054 238 K CA 2.100 58.495 56.287 0.180 0.000 0.937 238 K CB -0.187 32.392 32.500 0.131 0.000 0.719 238 K HN 0.274 nan 8.250 nan 0.000 0.454 239 K N -0.013 120.478 120.400 0.150 0.000 2.097 239 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 239 K C 2.055 178.725 176.600 0.117 0.000 1.049 239 K CA 1.553 57.901 56.287 0.102 0.000 0.933 239 K CB -0.015 32.510 32.500 0.041 0.000 0.717 239 K HN 0.050 nan 8.250 nan 0.000 0.442 240 V N 0.932 120.944 119.914 0.163 0.000 2.358 240 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 240 V C 1.943 178.135 176.094 0.163 0.000 1.047 240 V CA 1.513 63.926 62.300 0.188 0.000 1.035 240 V CB -0.534 31.442 31.823 0.256 0.000 0.658 240 V HN 0.207 nan 8.190 nan 0.000 0.452 241 F N 1.485 121.481 119.950 0.077 0.000 2.069 241 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 241 F C 2.509 178.352 175.800 0.070 0.000 1.113 241 F CA 2.022 60.068 58.000 0.076 0.000 1.214 241 F CB -0.267 38.778 39.000 0.076 0.000 0.978 241 F HN 0.107 nan 8.300 nan 0.000 0.474 242 E N 0.557 120.759 120.200 0.004 0.000 2.077 242 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 242 E C 2.407 178.917 176.600 -0.149 0.000 0.989 242 E CA 1.229 57.565 56.400 -0.107 0.000 0.800 242 E CB -0.915 28.805 29.700 0.035 0.000 0.746 242 E HN 0.506 nan 8.360 nan 0.000 0.452 243 A N 1.390 124.169 122.820 -0.069 0.000 1.873 243 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 243 A C 2.430 179.958 177.584 -0.093 0.000 1.186 243 A CA 2.009 54.011 52.037 -0.058 0.000 0.616 243 A CB -0.606 18.397 19.000 0.005 0.000 0.823 243 A HN 0.266 nan 8.150 nan 0.000 0.442 244 A N -0.558 122.203 122.820 -0.099 0.000 1.877 244 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 244 A C 2.235 179.719 177.584 -0.166 0.000 1.186 244 A CA 1.879 53.854 52.037 -0.103 0.000 0.620 244 A CB -1.059 17.897 19.000 -0.074 0.000 0.822 244 A HN 0.407 nan 8.150 nan 0.000 0.443 245 V N 0.274 119.994 119.914 -0.323 0.000 2.407 245 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 245 V C 2.561 178.402 176.094 -0.422 0.000 1.055 245 V CA 2.411 64.471 62.300 -0.401 0.000 1.049 245 V CB -0.614 30.834 31.823 -0.625 0.000 0.662 245 V HN 0.702 nan 8.190 nan 0.000 0.455 246 K N -0.239 119.974 120.400 -0.312 0.000 2.057 246 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 246 K C 2.470 178.950 176.600 -0.199 0.000 1.049 246 K CA 1.827 57.960 56.287 -0.256 0.000 0.931 246 K CB -0.296 32.103 32.500 -0.167 0.000 0.714 246 K HN 0.408 nan 8.250 nan 0.000 0.440 247 S N 0.383 116.000 115.700 -0.139 0.000 2.383 247 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 247 S C 1.889 176.460 174.600 -0.049 0.000 1.026 247 S CA 0.926 59.080 58.200 -0.077 0.000 0.981 247 S CB -0.210 62.964 63.200 -0.043 0.000 0.818 247 S HN 0.344 nan 8.310 nan 0.000 0.472 248 I N 0.978 121.518 120.570 -0.050 0.000 2.252 248 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 248 I C 2.558 178.699 176.117 0.039 0.000 1.102 248 I CA 1.098 62.453 61.300 0.091 0.000 1.385 248 I CB -0.270 37.876 38.000 0.243 0.000 1.064 248 I HN 0.239 nan 8.210 nan 0.000 0.414 249 K N 1.011 121.232 120.400 -0.299 0.000 2.063 249 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 249 K C 2.276 178.815 176.600 -0.101 0.000 1.048 249 K CA 1.604 57.689 56.287 -0.337 0.000 0.928 249 K CB -0.276 31.853 32.500 -0.618 0.000 0.713 249 K HN 0.312 nan 8.250 nan 0.000 0.442 250 A N 1.300 124.056 122.820 -0.106 0.000 1.933 250 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 250 A C 2.309 179.882 177.584 -0.018 0.000 1.175 250 A CA 1.762 53.763 52.037 -0.060 0.000 0.628 250 A CB -0.577 18.387 19.000 -0.060 0.000 0.814 250 A HN 0.341 nan 8.150 nan 0.000 0.444 251 A N 0.009 122.838 122.820 0.014 0.000 2.015 251 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 251 A C 2.165 179.760 177.584 0.018 0.000 1.163 251 A CA 1.880 53.939 52.037 0.037 0.000 0.646 251 A CB -0.534 18.519 19.000 0.089 0.000 0.806 251 A HN 0.973 nan 8.150 nan 0.000 0.448 252 S N -0.456 115.262 115.700 0.031 0.000 2.554 252 S HA 0.045 4.515 4.470 -0.000 0.000 0.226 252 S C 1.479 176.067 174.600 -0.020 0.000 0.980 252 S CA 0.659 58.834 58.200 -0.043 0.000 0.939 252 S CB -0.415 62.745 63.200 -0.066 0.000 0.832 252 S HN 0.779 nan 8.310 nan 0.000 0.486 253 S N 2.332 118.020 115.700 -0.020 0.000 2.488 253 S HA -0.196 4.274 4.470 -0.000 0.000 0.246 253 S C 1.846 176.394 174.600 -0.087 0.000 0.992 253 S CA 1.545 59.713 58.200 -0.052 0.000 0.963 253 S CB -1.666 61.505 63.200 -0.049 0.000 0.754 253 S HN 0.781 nan 8.310 nan 0.000 0.519 254 T N -1.229 113.275 114.554 -0.084 0.000 3.051 254 T HA 0.112 4.462 4.350 -0.000 0.000 0.269 254 T C 0.403 175.031 174.700 -0.119 0.000 1.127 254 T CA 0.575 62.624 62.100 -0.084 0.000 1.107 254 T CB -0.344 68.484 68.868 -0.066 0.000 0.898 254 T HN 0.609 nan 8.240 nan 0.000 0.517 255 E N 0.413 120.498 120.200 -0.193 0.000 2.272 255 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 255 E C -0.967 175.214 176.600 -0.699 0.000 0.877 255 E CA -1.036 55.151 56.400 -0.355 0.000 0.755 255 E CB 1.427 30.983 29.700 -0.239 0.000 1.192 255 E HN -0.011 nan 8.360 nan 0.000 0.422 256 K N 2.319 122.325 120.400 -0.657 0.000 2.164 256 K HA 0.527 4.847 4.320 -0.000 0.000 0.258 256 K C -0.842 175.300 176.600 -0.763 0.000 0.951 256 K CA -0.428 55.519 56.287 -0.567 0.000 0.844 256 K CB 0.872 33.241 32.500 -0.218 0.000 1.099 256 K HN 0.369 nan 8.250 nan 0.000 0.435 257 F N 2.464 122.504 119.950 0.150 0.000 2.551 257 F HA 0.356 4.883 4.527 -0.000 0.000 0.316 257 F C -1.641 174.259 175.800 0.167 0.000 1.089 257 F CA -2.152 55.853 58.000 0.008 0.000 0.915 257 F CB 1.448 40.261 39.000 -0.311 0.000 1.186 257 F HN 0.340 nan 8.300 nan 0.000 0.456 258 P HA -0.012 nan 4.420 nan 0.000 0.268 258 P C -0.005 177.513 177.300 0.363 0.000 1.208 258 P CA 0.020 63.262 63.100 0.238 0.000 0.777 258 P CB 1.052 32.841 31.700 0.147 0.000 0.875 259 D N 1.757 122.346 120.400 0.314 0.000 2.149 259 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 259 D C 2.158 178.645 176.300 0.313 0.000 0.990 259 D CA 1.877 56.089 54.000 0.354 0.000 0.839 259 D CB -0.761 40.173 40.800 0.224 0.000 0.948 259 D HN 0.641 nan 8.370 nan 0.000 0.460 260 G N -0.038 108.897 108.800 0.226 0.000 2.448 260 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 260 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 260 G C 1.415 176.419 174.900 0.174 0.000 1.127 260 G CA 0.300 45.506 45.100 0.177 0.000 0.766 260 G HN 0.265 nan 8.290 nan 0.000 0.552 261 F N 0.422 120.377 119.950 0.008 0.000 2.084 261 F HA 0.024 4.551 4.527 -0.000 0.000 0.296 261 F C 2.213 177.914 175.800 -0.164 0.000 1.111 261 F CA 1.030 58.933 58.000 -0.161 0.000 1.224 261 F CB -0.431 38.332 39.000 -0.396 0.000 0.991 261 F HN 0.206 nan 8.300 nan 0.000 0.471 262 W N 0.624 121.868 121.300 -0.095 0.000 2.468 262 W HA -0.026 4.634 4.660 -0.000 0.000 0.262 262 W C 1.708 178.275 176.519 0.080 0.000 1.241 262 W CA 0.459 57.636 57.345 -0.280 0.000 1.232 262 W CB -0.451 28.948 29.460 -0.102 0.000 1.124 262 W HN 0.012 nan 8.180 nan 0.000 0.597 263 L N 0.423 121.814 121.223 0.281 0.000 2.611 263 L HA 0.274 4.614 4.340 -0.000 0.000 0.229 263 L C 1.782 178.754 176.870 0.171 0.000 1.137 263 L CA 0.499 55.496 54.840 0.263 0.000 0.901 263 L CB -0.890 41.287 42.059 0.196 0.000 1.098 263 L HN 0.211 nan 8.230 nan 0.000 0.456 264 G N 0.675 109.554 108.800 0.132 0.000 2.203 264 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 264 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 264 G C 0.676 175.609 174.900 0.054 0.000 1.012 264 G CA 0.806 45.951 45.100 0.075 0.000 0.749 264 G HN 0.519 nan 8.290 nan 0.000 0.512 265 E N -0.744 119.496 120.200 0.066 0.000 2.244 265 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 265 E C 1.413 178.054 176.600 0.068 0.000 0.939 265 E CA 0.876 57.314 56.400 0.064 0.000 0.884 265 E CB 0.143 29.887 29.700 0.073 0.000 0.850 265 E HN 0.845 nan 8.360 nan 0.000 0.481 266 Q N 1.111 120.965 119.800 0.091 0.000 2.399 266 Q HA 0.488 4.828 4.340 -0.000 0.000 0.276 266 Q C -0.471 175.611 176.000 0.137 0.000 1.098 266 Q CA -0.892 54.967 55.803 0.093 0.000 0.827 266 Q CB 1.552 30.341 28.738 0.086 0.000 1.386 266 Q HN 0.067 nan 8.270 nan 0.000 0.443 267 L N -0.724 120.552 121.223 0.087 0.000 2.416 267 L HA 0.813 5.153 4.340 -0.000 0.000 0.262 267 L C -0.560 176.298 176.870 -0.021 0.000 1.093 267 L CA -1.249 53.644 54.840 0.088 0.000 0.801 267 L CB 1.121 43.198 42.059 0.031 0.000 1.191 267 L HN 0.407 nan 8.230 nan 0.000 0.459 268 V N 0.214 120.042 119.914 -0.143 0.000 2.555 268 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 268 V C -0.334 175.440 176.094 -0.534 0.000 1.038 268 V CA -0.307 61.675 62.300 -0.529 0.000 0.887 268 V CB 1.726 32.878 31.823 -1.118 0.000 0.991 268 V HN 0.975 nan 8.190 nan 0.000 0.434 269 C N 4.029 122.975 119.300 -0.590 0.000 2.507 269 C HA 0.694 5.154 4.460 -0.000 0.000 0.319 269 C C -0.753 173.955 174.990 -0.471 0.000 1.208 269 C CA -1.001 57.798 59.018 -0.365 0.000 1.619 269 C CB 1.386 29.018 27.740 -0.180 0.000 2.230 269 C HN 0.859 nan 8.230 nan 0.000 0.492 270 W N 1.067 122.382 121.300 0.025 0.000 2.864 270 W HA 0.398 5.058 4.660 0.000 0.000 0.343 270 W C -0.391 176.136 176.519 0.013 0.000 1.109 270 W CA -0.516 56.839 57.345 0.016 0.000 1.192 270 W CB 1.104 30.566 29.460 0.002 0.000 1.426 270 W HN 0.679 nan 8.180 nan 0.000 0.529 271 Q N 1.211 121.156 119.800 0.241 0.000 2.395 271 Q HA 0.259 4.599 4.340 -0.000 0.000 0.271 271 Q C 0.495 176.577 176.000 0.137 0.000 1.026 271 Q CA 0.042 55.928 55.803 0.139 0.000 0.900 271 Q CB 0.581 29.381 28.738 0.104 0.000 1.266 271 Q HN 0.438 nan 8.270 nan 0.000 0.430 272 A N 2.047 124.923 122.820 0.093 0.000 2.589 272 A HA 0.129 4.449 4.320 -0.000 0.000 0.265 272 A C 1.375 179.008 177.584 0.082 0.000 0.973 272 A CA 0.951 53.035 52.037 0.078 0.000 0.902 272 A CB -1.145 17.881 19.000 0.044 0.000 0.846 272 A HN 1.121 nan 8.150 nan 0.000 0.489 273 G N 1.916 110.777 108.800 0.102 0.000 2.184 273 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 273 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 273 G C 0.937 175.879 174.900 0.070 0.000 0.975 273 G CA 1.351 46.510 45.100 0.098 0.000 0.642 273 G HN 2.274 nan 8.290 nan 0.000 0.536 274 T N -1.439 113.144 114.554 0.048 0.000 3.163 274 T HA 0.401 4.751 4.350 -0.000 0.000 0.252 274 T C 0.914 175.454 174.700 -0.267 0.000 1.056 274 T CA 0.886 62.966 62.100 -0.034 0.000 0.947 274 T CB 0.145 69.030 68.868 0.027 0.000 1.016 274 T HN 0.377 nan 8.240 nan 0.000 0.554 275 T N 6.007 120.330 114.554 -0.385 0.000 2.822 275 T HA 0.131 4.481 4.350 -0.000 0.000 0.288 275 T C -2.083 171.914 174.700 -1.171 0.000 0.991 275 T CA -0.478 60.955 62.100 -1.112 0.000 1.176 275 T CB 0.606 68.706 68.868 -1.280 0.000 0.951 275 T HN 0.279 nan 8.240 nan 0.000 0.526 276 P HA 0.127 nan 4.420 nan 0.000 0.220 276 P C 0.270 177.383 177.300 -0.310 0.000 1.806 276 P CA -0.415 62.343 63.100 -0.571 0.000 0.976 276 P CB -0.313 31.129 31.700 -0.430 0.000 1.952 277 W N 2.200 123.429 121.300 -0.118 0.000 2.305 277 W HA -0.298 4.362 4.660 0.000 0.000 0.308 277 W C 2.171 178.752 176.519 0.103 0.000 1.226 277 W CA 1.596 58.938 57.345 -0.006 0.000 1.253 277 W CB -1.564 27.870 29.460 -0.043 0.000 1.146 277 W HN 0.295 nan 8.180 nan 0.000 0.507 278 N N 1.710 120.563 118.700 0.256 0.000 2.272 278 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 278 N C 1.485 177.054 175.510 0.099 0.000 1.014 278 N CA 2.186 55.328 53.050 0.153 0.000 0.870 278 N CB -1.093 37.423 38.487 0.049 0.000 0.975 278 N HN 0.435 nan 8.380 nan 0.000 0.433 279 I N -3.939 116.654 120.570 0.038 0.000 2.761 279 I HA 0.172 4.342 4.170 -0.000 0.000 0.261 279 I C -0.340 175.736 176.117 -0.067 0.000 1.198 279 I CA 0.011 61.272 61.300 -0.066 0.000 1.482 279 I CB -0.312 37.573 38.000 -0.191 0.000 1.100 279 I HN -0.151 nan 8.210 nan 0.000 0.445 280 F N 4.093 124.147 119.950 0.173 0.000 2.396 280 F HA 0.482 5.009 4.527 -0.000 0.000 0.343 280 F C -1.899 174.070 175.800 0.282 0.000 1.104 280 F CA -2.577 55.593 58.000 0.283 0.000 1.161 280 F CB 0.339 39.510 39.000 0.285 0.000 1.146 280 F HN -0.090 nan 8.300 nan 0.000 0.522 281 P HA 0.215 nan 4.420 nan 0.000 0.276 281 P C -0.783 176.774 177.300 0.427 0.000 1.252 281 P CA -0.297 63.019 63.100 0.360 0.000 0.802 281 P CB 1.557 33.416 31.700 0.266 0.000 1.035 282 V N -0.540 119.544 119.914 0.284 0.000 2.953 282 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 282 V C 0.221 176.443 176.094 0.214 0.000 1.073 282 V CA -0.564 61.894 62.300 0.264 0.000 1.064 282 V CB 0.311 32.230 31.823 0.160 0.000 1.047 282 V HN 0.312 nan 8.190 nan 0.000 0.478 283 I N 1.958 122.639 120.570 0.185 0.000 2.466 283 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 283 I C -0.245 175.883 176.117 0.018 0.000 1.026 283 I CA -0.181 61.164 61.300 0.075 0.000 1.078 283 I CB 2.104 40.124 38.000 0.032 0.000 1.249 283 I HN 0.686 nan 8.210 nan 0.000 0.429 284 S N 6.939 122.613 115.700 -0.044 0.000 2.478 284 S HA 0.646 5.116 4.470 -0.000 0.000 0.312 284 S C -0.481 174.005 174.600 -0.189 0.000 1.094 284 S CA -0.616 57.496 58.200 -0.147 0.000 1.081 284 S CB 1.359 64.446 63.200 -0.188 0.000 1.007 284 S HN 0.348 nan 8.310 nan 0.000 0.475 285 L N 3.599 124.645 121.223 -0.296 0.000 2.305 285 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 285 L C -1.281 175.327 176.870 -0.436 0.000 1.013 285 L CA -0.797 53.858 54.840 -0.309 0.000 0.819 285 L CB 0.761 42.627 42.059 -0.323 0.000 1.227 285 L HN 0.607 nan 8.230 nan 0.000 0.417 286 Y N 3.796 123.837 120.300 -0.431 0.000 2.313 286 Y HA 0.492 5.042 4.550 -0.000 0.000 0.332 286 Y C 0.097 175.698 175.900 -0.499 0.000 1.071 286 Y CA -0.244 57.570 58.100 -0.477 0.000 1.169 286 Y CB 1.210 39.431 38.460 -0.400 0.000 1.192 286 Y HN 0.369 nan 8.280 nan 0.000 0.487 287 L N 4.081 124.917 121.223 -0.645 0.000 2.334 287 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 287 L C -0.009 176.607 176.870 -0.423 0.000 1.013 287 L CA -1.026 53.447 54.840 -0.612 0.000 0.816 287 L CB 1.764 43.249 42.059 -0.955 0.000 1.278 287 L HN 0.609 nan 8.230 nan 0.000 0.431 288 M N 1.428 120.944 119.600 -0.141 0.000 2.251 288 M HA 0.182 4.662 4.480 -0.000 0.000 0.343 288 M C 0.510 176.892 176.300 0.136 0.000 1.245 288 M CA 0.336 55.648 55.300 0.019 0.000 1.061 288 M CB 0.667 33.305 32.600 0.063 0.000 1.723 288 M HN 0.724 nan 8.290 nan 0.000 0.449 289 G N 2.995 111.941 108.800 0.243 0.000 2.535 289 G HA2 0.222 4.182 3.960 -0.000 0.000 0.303 289 G HA3 0.222 4.182 3.960 -0.000 0.000 0.303 289 G C 0.075 175.154 174.900 0.297 0.000 1.237 289 G CA -0.416 44.939 45.100 0.424 0.000 0.986 289 G HN 0.886 nan 8.290 nan 0.000 0.494 290 E N -1.496 118.876 120.200 0.285 0.000 2.299 290 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 290 E C 0.461 177.140 176.600 0.133 0.000 0.998 290 E CA 0.138 56.644 56.400 0.176 0.000 0.851 290 E CB 0.370 30.146 29.700 0.127 0.000 0.795 290 E HN 0.072 nan 8.360 nan 0.000 0.492 291 V N 2.316 122.323 119.914 0.155 0.000 2.509 291 V HA 0.038 4.158 4.120 -0.000 0.000 0.284 291 V C 0.372 176.536 176.094 0.117 0.000 1.047 291 V CA -0.333 62.038 62.300 0.119 0.000 0.952 291 V CB 1.528 33.425 31.823 0.124 0.000 0.988 291 V HN 0.101 nan 8.190 nan 0.000 0.469 292 T N 5.742 120.347 114.554 0.086 0.000 2.923 292 T HA -0.034 4.316 4.350 -0.000 0.000 0.304 292 T C 0.980 175.730 174.700 0.083 0.000 1.044 292 T CA 0.374 62.519 62.100 0.075 0.000 1.141 292 T CB -0.281 68.620 68.868 0.055 0.000 1.023 292 T HN 0.857 nan 8.240 nan 0.000 0.533 293 N N 0.717 119.465 118.700 0.080 0.000 2.708 293 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 293 N C -0.112 175.463 175.510 0.108 0.000 1.123 293 N CA 0.972 54.071 53.050 0.081 0.000 0.739 293 N CB -0.711 37.814 38.487 0.064 0.000 1.113 293 N HN 0.823 nan 8.380 nan 0.000 0.561 294 Q N 0.341 120.224 119.800 0.139 0.000 2.365 294 Q HA 0.598 4.938 4.340 -0.000 0.000 0.269 294 Q C -0.572 175.563 176.000 0.225 0.000 1.061 294 Q CA -0.548 55.368 55.803 0.189 0.000 0.816 294 Q CB 1.589 30.456 28.738 0.216 0.000 1.325 294 Q HN 0.308 nan 8.270 nan 0.000 0.446 295 S N 1.984 117.841 115.700 0.262 0.000 2.651 295 S HA 0.858 5.328 4.470 -0.000 0.000 0.279 295 S C -1.030 173.767 174.600 0.329 0.000 1.148 295 S CA -0.739 57.605 58.200 0.241 0.000 0.837 295 S CB 1.182 64.476 63.200 0.157 0.000 1.138 295 S HN 0.599 nan 8.310 nan 0.000 0.478 296 F N -1.137 118.849 119.950 0.061 0.000 2.664 296 F HA 0.898 5.425 4.527 -0.000 0.000 0.317 296 F C -0.688 174.932 175.800 -0.300 0.000 1.108 296 F CA -1.277 56.604 58.000 -0.197 0.000 0.957 296 F CB 1.330 39.907 39.000 -0.705 0.000 1.365 296 F HN 0.970 nan 8.300 nan 0.000 0.475 297 R N 1.867 122.178 120.500 -0.316 0.000 2.807 297 R HA 0.853 5.193 4.340 -0.000 0.000 0.276 297 R C -1.520 174.523 176.300 -0.428 0.000 0.979 297 R CA -0.964 54.692 56.100 -0.740 0.000 0.928 297 R CB 2.531 31.997 30.300 -1.390 0.000 1.191 297 R HN 1.004 nan 8.270 nan 0.000 0.471 298 I N -0.984 119.272 120.570 -0.523 0.000 2.474 298 I HA 0.554 4.724 4.170 -0.000 0.000 0.294 298 I C -1.115 174.864 176.117 -0.230 0.000 1.005 298 I CA -0.737 60.297 61.300 -0.444 0.000 1.113 298 I CB 2.637 40.048 38.000 -0.982 0.000 1.289 298 I HN 0.525 nan 8.210 nan 0.000 0.436 299 T N 7.282 121.857 114.554 0.035 0.000 2.812 299 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 299 T C -0.164 174.660 174.700 0.206 0.000 0.990 299 T CA -0.435 61.708 62.100 0.072 0.000 0.960 299 T CB 1.457 70.334 68.868 0.014 0.000 0.948 299 T HN 0.651 nan 8.240 nan 0.000 0.438 300 I N 0.753 121.433 120.570 0.183 0.000 2.750 300 I HA 0.743 4.913 4.170 -0.000 0.000 0.308 300 I C -0.929 175.283 176.117 0.159 0.000 1.016 300 I CA -1.384 60.009 61.300 0.155 0.000 1.098 300 I CB 1.304 39.430 38.000 0.210 0.000 1.279 300 I HN 0.414 nan 8.210 nan 0.000 0.454 301 L N 2.980 124.247 121.223 0.074 0.000 2.331 301 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 301 L C -1.539 175.218 176.870 -0.189 0.000 1.015 301 L CA -1.752 53.102 54.840 0.023 0.000 0.807 301 L CB 1.309 43.343 42.059 -0.042 0.000 1.293 301 L HN 0.433 nan 8.230 nan 0.000 0.451 302 P HA -0.156 nan 4.420 nan 0.000 0.222 302 P C 0.897 177.880 177.300 -0.528 0.000 1.147 302 P CA 1.111 63.600 63.100 -1.018 0.000 0.790 302 P CB 0.310 31.775 31.700 -0.392 0.000 0.780 303 Q N -0.497 119.017 119.800 -0.476 0.000 2.364 303 Q HA -0.160 4.180 4.340 -0.000 0.000 0.209 303 Q C 2.182 178.032 176.000 -0.251 0.000 0.977 303 Q CA 1.468 56.920 55.803 -0.584 0.000 0.885 303 Q CB -0.421 27.878 28.738 -0.732 0.000 0.941 303 Q HN 0.300 nan 8.270 nan 0.000 0.464 304 Q N -1.720 117.971 119.800 -0.182 0.000 2.200 304 Q HA -0.027 4.313 4.340 -0.000 0.000 0.197 304 Q C 1.233 177.247 176.000 0.022 0.000 0.953 304 Q CA 0.937 56.712 55.803 -0.047 0.000 0.851 304 Q CB -0.004 28.740 28.738 0.010 0.000 0.938 304 Q HN 0.678 nan 8.270 nan 0.000 0.488 305 Y N -1.312 118.992 120.300 0.006 0.000 2.490 305 Y HA 0.378 4.928 4.550 -0.000 0.000 0.281 305 Y C -0.199 175.675 175.900 -0.043 0.000 1.174 305 Y CA -0.231 57.844 58.100 -0.041 0.000 1.295 305 Y CB -0.096 38.325 38.460 -0.066 0.000 1.062 305 Y HN -0.166 nan 8.280 nan 0.000 0.522 306 L N 3.079 124.285 121.223 -0.028 0.000 2.277 306 L HA 0.433 4.773 4.340 -0.000 0.000 0.284 306 L C -0.015 176.998 176.870 0.239 0.000 1.028 306 L CA -0.673 54.215 54.840 0.080 0.000 0.835 306 L CB 1.288 43.252 42.059 -0.158 0.000 1.215 306 L HN 0.101 nan 8.230 nan 0.000 0.425 307 R N 5.050 125.699 120.500 0.248 0.000 2.298 307 R HA 0.332 4.672 4.340 -0.000 0.000 0.310 307 R C -2.428 174.049 176.300 0.295 0.000 1.068 307 R CA -1.384 54.853 56.100 0.228 0.000 0.957 307 R CB 0.964 31.336 30.300 0.120 0.000 1.003 307 R HN 0.221 nan 8.270 nan 0.000 0.454 308 P HA -0.004 nan 4.420 nan 0.000 0.271 308 P C -1.291 175.988 177.300 -0.036 0.000 1.216 308 P CA -0.234 62.871 63.100 0.009 0.000 0.771 308 P CB 1.054 32.777 31.700 0.039 0.000 0.864 309 V N -0.300 119.547 119.914 -0.111 0.000 2.808 309 V HA 0.575 4.695 4.120 -0.000 0.000 0.308 309 V C -0.366 175.682 176.094 -0.077 0.000 1.099 309 V CA -1.299 60.966 62.300 -0.058 0.000 0.920 309 V CB 1.985 33.794 31.823 -0.024 0.000 1.014 309 V HN 0.226 nan 8.190 nan 0.000 0.425 310 E N 2.095 122.269 120.200 -0.044 0.000 2.398 310 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 310 E C -0.408 176.168 176.600 -0.040 0.000 1.046 310 E CA 0.339 56.717 56.400 -0.037 0.000 0.908 310 E CB 1.268 30.957 29.700 -0.017 0.000 0.963 310 E HN 0.952 nan 8.360 nan 0.000 0.431 311 D N 3.723 124.100 120.400 -0.039 0.000 3.133 311 D HA 0.043 4.683 4.640 -0.000 0.000 0.288 311 D C 1.176 177.462 176.300 -0.023 0.000 1.346 311 D CA 0.336 54.315 54.000 -0.035 0.000 0.934 311 D CB -0.434 40.342 40.800 -0.040 0.000 1.042 311 D HN 0.329 nan 8.370 nan 0.000 0.506 312 V N 0.295 120.197 119.914 -0.019 0.000 2.329 312 V HA -0.380 3.740 4.120 -0.000 0.000 0.265 312 V C 1.362 177.448 176.094 -0.012 0.000 1.119 312 V CA 1.610 63.901 62.300 -0.014 0.000 1.110 312 V CB -1.980 29.835 31.823 -0.012 0.000 0.735 312 V HN 0.501 nan 8.190 nan 0.000 0.455 313 A N 1.349 124.160 122.820 -0.014 0.000 2.609 313 A HA 0.250 4.570 4.320 -0.000 0.000 0.232 313 A C 1.535 179.112 177.584 -0.011 0.000 1.041 313 A CA 0.839 52.868 52.037 -0.012 0.000 0.753 313 A CB -0.375 18.616 19.000 -0.014 0.000 0.966 313 A HN 1.530 nan 8.150 nan 0.000 0.510 314 T N 0.430 114.979 114.554 -0.008 0.000 3.438 314 T HA 0.107 4.457 4.350 -0.000 0.000 0.263 314 T C 0.731 175.427 174.700 -0.007 0.000 1.199 314 T CA 0.565 62.661 62.100 -0.007 0.000 1.019 314 T CB -1.318 67.547 68.868 -0.005 0.000 0.942 314 T HN 1.255 nan 8.240 nan 0.000 0.562 315 S N 0.370 116.065 115.700 -0.008 0.000 2.646 315 S HA 0.314 4.784 4.470 -0.000 0.000 0.276 315 S C 0.670 175.267 174.600 -0.005 0.000 1.222 315 S CA -0.954 57.243 58.200 -0.005 0.000 1.014 315 S CB 1.266 64.462 63.200 -0.007 0.000 0.991 315 S HN 0.197 nan 8.310 nan 0.000 0.533 316 Q N 1.009 120.809 119.800 0.001 0.000 2.212 316 Q HA 0.280 4.620 4.340 -0.000 0.000 0.213 316 Q C -0.786 175.223 176.000 0.015 0.000 0.874 316 Q CA -0.069 55.736 55.803 0.003 0.000 0.965 316 Q CB -0.446 28.294 28.738 0.004 0.000 1.074 316 Q HN 0.660 nan 8.270 nan 0.000 0.473 317 D N 1.395 121.803 120.400 0.014 0.000 2.382 317 D HA 0.067 4.707 4.640 -0.000 0.000 0.240 317 D C -0.371 175.943 176.300 0.023 0.000 1.146 317 D CA 0.350 54.369 54.000 0.032 0.000 0.897 317 D CB 0.713 41.520 40.800 0.011 0.000 1.197 317 D HN -0.113 nan 8.370 nan 0.000 0.432 318 D N 0.762 121.207 120.400 0.075 0.000 2.329 318 D HA 0.263 4.903 4.640 -0.000 0.000 0.232 318 D C -0.506 175.764 176.300 -0.050 0.000 1.088 318 D CA -0.218 53.795 54.000 0.021 0.000 0.835 318 D CB 0.624 41.539 40.800 0.191 0.000 1.078 318 D HN 0.175 nan 8.370 nan 0.000 0.495 319 C N 2.698 121.801 119.300 -0.328 0.000 2.529 319 C HA 0.706 5.165 4.460 -0.000 0.000 0.329 319 C C -0.663 173.995 174.990 -0.553 0.000 1.194 319 C CA -0.733 58.120 59.018 -0.275 0.000 1.779 319 C CB 0.213 27.866 27.740 -0.145 0.000 2.322 319 C HN 0.546 nan 8.230 nan 0.000 0.500 320 Y N -0.340 119.999 120.300 0.066 0.000 2.597 320 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 320 Y C -0.113 175.869 175.900 0.138 0.000 1.097 320 Y CA -0.985 57.186 58.100 0.119 0.000 1.037 320 Y CB 1.228 39.795 38.460 0.178 0.000 1.305 320 Y HN 0.449 nan 8.280 nan 0.000 0.463 321 K N 1.001 121.582 120.400 0.302 0.000 2.259 321 K HA 0.421 4.741 4.320 -0.000 0.000 0.249 321 K C -1.501 175.212 176.600 0.189 0.000 0.942 321 K CA -0.954 55.459 56.287 0.211 0.000 0.816 321 K CB 1.824 34.388 32.500 0.107 0.000 1.155 321 K HN 0.544 nan 8.250 nan 0.000 0.428 322 F N 1.963 121.773 119.950 -0.233 0.000 2.506 322 F HA 0.183 4.710 4.527 -0.000 0.000 0.371 322 F C 0.325 176.069 175.800 -0.093 0.000 1.078 322 F CA -0.446 57.342 58.000 -0.353 0.000 1.195 322 F CB 0.580 38.967 39.000 -1.021 0.000 1.099 322 F HN 0.584 nan 8.300 nan 0.000 0.548 323 A N 8.088 130.704 122.820 -0.340 0.000 2.833 323 A HA 0.438 4.758 4.320 -0.000 0.000 0.293 323 A C -0.092 177.284 177.584 -0.348 0.000 1.338 323 A CA -0.274 51.619 52.037 -0.240 0.000 0.959 323 A CB -1.057 17.907 19.000 -0.060 0.000 1.094 323 A HN 0.634 nan 8.150 nan 0.000 0.569 324 I N 1.216 121.375 120.570 -0.686 0.000 2.436 324 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 324 I C -0.044 176.059 176.117 -0.024 0.000 1.010 324 I CA -0.339 60.735 61.300 -0.377 0.000 1.098 324 I CB 2.292 39.984 38.000 -0.513 0.000 1.266 324 I HN 0.339 nan 8.210 nan 0.000 0.434 325 S N 4.384 120.066 115.700 -0.030 0.000 2.651 325 S HA 0.556 5.026 4.470 -0.000 0.000 0.279 325 S C -1.007 173.236 174.600 -0.594 0.000 1.148 325 S CA -1.076 56.937 58.200 -0.313 0.000 0.837 325 S CB 1.791 64.869 63.200 -0.203 0.000 1.138 325 S HN 0.606 nan 8.310 nan 0.000 0.478 326 Q N 0.358 119.557 119.800 -1.003 0.000 2.306 326 Q HA 0.713 5.053 4.340 -0.000 0.000 0.241 326 Q C -0.418 175.422 176.000 -0.265 0.000 0.948 326 Q CA -0.680 54.745 55.803 -0.631 0.000 0.886 326 Q CB 1.094 29.460 28.738 -0.620 0.000 1.227 326 Q HN 0.624 nan 8.270 nan 0.000 0.457 327 S N 0.028 115.644 115.700 -0.140 0.000 2.548 327 S HA 0.371 4.841 4.470 -0.000 0.000 0.286 327 S C -0.178 174.377 174.600 -0.075 0.000 1.098 327 S CA -0.299 57.843 58.200 -0.097 0.000 0.930 327 S CB 1.675 64.823 63.200 -0.085 0.000 1.070 327 S HN 0.714 nan 8.310 nan 0.000 0.480 328 S N 1.138 116.790 115.700 -0.080 0.000 2.578 328 S HA 0.144 4.614 4.470 -0.000 0.000 0.231 328 S C 0.767 175.278 174.600 -0.149 0.000 0.994 328 S CA 0.374 58.523 58.200 -0.084 0.000 0.956 328 S CB -0.176 62.997 63.200 -0.045 0.000 0.870 328 S HN 0.927 nan 8.310 nan 0.000 0.494 329 T N -1.797 112.664 114.554 -0.155 0.000 3.296 329 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 329 T C 0.866 175.430 174.700 -0.226 0.000 1.014 329 T CA 0.070 62.056 62.100 -0.190 0.000 0.920 329 T CB 0.002 68.784 68.868 -0.143 0.000 1.143 329 T HN 1.216 nan 8.240 nan 0.000 0.522 330 G N 1.167 109.831 108.800 -0.227 0.000 2.685 330 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.387 330 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.387 330 G C -0.451 174.391 174.900 -0.097 0.000 1.324 330 G CA -0.628 44.366 45.100 -0.177 0.000 0.878 330 G HN 0.510 nan 8.290 nan 0.000 0.527 331 T N 0.118 114.641 114.554 -0.051 0.000 2.884 331 T HA 0.506 4.856 4.350 -0.000 0.000 0.298 331 T C 0.285 174.958 174.700 -0.045 0.000 0.998 331 T CA 0.130 62.218 62.100 -0.022 0.000 1.124 331 T CB 1.379 70.256 68.868 0.014 0.000 0.931 331 T HN 1.133 nan 8.240 nan 0.000 0.531 332 V N 4.902 124.798 119.914 -0.031 0.000 2.443 332 V HA 0.333 4.453 4.120 -0.000 0.000 0.293 332 V C -0.095 176.009 176.094 0.015 0.000 1.021 332 V CA -0.717 61.570 62.300 -0.021 0.000 0.848 332 V CB 1.497 33.299 31.823 -0.035 0.000 0.998 332 V HN 0.897 nan 8.190 nan 0.000 0.424 333 M N 4.593 124.220 119.600 0.047 0.000 2.435 333 M HA 0.399 4.879 4.480 -0.000 0.000 0.344 333 M C 0.947 177.309 176.300 0.104 0.000 1.329 333 M CA 0.116 55.461 55.300 0.074 0.000 1.320 333 M CB 0.617 33.274 32.600 0.095 0.000 1.309 333 M HN 0.808 nan 8.290 nan 0.000 0.451 334 G N 0.941 109.789 108.800 0.082 0.000 2.508 334 G HA2 0.476 4.436 3.960 -0.000 0.000 0.278 334 G HA3 0.476 4.436 3.960 -0.000 0.000 0.278 334 G C 0.901 175.867 174.900 0.109 0.000 1.389 334 G CA -0.026 45.126 45.100 0.087 0.000 1.050 334 G HN 0.720 nan 8.290 nan 0.000 0.522 335 A N -1.396 121.489 122.820 0.109 0.000 1.986 335 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 335 A C 2.568 180.222 177.584 0.116 0.000 1.171 335 A CA 2.061 54.176 52.037 0.130 0.000 0.640 335 A CB -0.774 18.343 19.000 0.195 0.000 0.811 335 A HN 0.518 nan 8.150 nan 0.000 0.451 336 V N 0.408 120.383 119.914 0.101 0.000 2.250 336 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 336 V C 2.451 178.610 176.094 0.108 0.000 1.060 336 V CA 2.238 64.593 62.300 0.092 0.000 1.030 336 V CB -0.580 31.288 31.823 0.075 0.000 0.643 336 V HN 0.564 nan 8.190 nan 0.000 0.445 337 I N -0.871 119.783 120.570 0.141 0.000 2.233 337 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 337 I C 2.428 178.725 176.117 0.299 0.000 1.093 337 I CA 1.713 63.149 61.300 0.226 0.000 1.380 337 I CB -1.225 36.900 38.000 0.208 0.000 1.067 337 I HN 0.294 nan 8.210 nan 0.000 0.413 338 M N 0.094 119.835 119.600 0.235 0.000 2.267 338 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 338 M C 1.898 178.255 176.300 0.095 0.000 1.063 338 M CA 1.495 56.924 55.300 0.215 0.000 1.090 338 M CB -0.559 32.122 32.600 0.135 0.000 1.392 338 M HN 0.255 nan 8.290 nan 0.000 0.422 339 E N -0.076 120.140 120.200 0.026 0.000 2.338 339 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 339 E C 2.009 178.546 176.600 -0.105 0.000 1.007 339 E CA 0.781 57.154 56.400 -0.044 0.000 0.849 339 E CB -0.164 29.529 29.700 -0.012 0.000 0.774 339 E HN 0.633 nan 8.360 nan 0.000 0.506 340 G N -0.009 108.650 108.800 -0.234 0.000 2.603 340 G HA2 0.033 3.993 3.960 -0.000 0.000 0.214 340 G HA3 0.033 3.993 3.960 -0.000 0.000 0.214 340 G C 0.248 174.489 174.900 -1.098 0.000 1.140 340 G CA 0.073 44.743 45.100 -0.717 0.000 0.800 340 G HN 0.005 nan 8.290 nan 0.000 0.533 341 F N -2.446 117.538 119.950 0.058 0.000 2.640 341 F HA 0.531 5.058 4.527 0.000 0.000 0.324 341 F C -0.894 174.965 175.800 0.098 0.000 1.077 341 F CA -1.869 56.180 58.000 0.081 0.000 0.965 341 F CB 1.254 40.348 39.000 0.157 0.000 1.351 341 F HN -0.108 nan 8.300 nan 0.000 0.487 342 Y N 1.732 122.095 120.300 0.105 0.000 2.326 342 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 342 Y C -1.051 174.742 175.900 -0.179 0.000 1.023 342 Y CA -1.655 56.427 58.100 -0.030 0.000 1.143 342 Y CB 0.948 39.389 38.460 -0.032 0.000 1.183 342 Y HN 0.306 nan 8.280 nan 0.000 0.485 343 V N 7.246 126.880 119.914 -0.466 0.000 2.444 343 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 343 V C -0.773 174.759 176.094 -0.937 0.000 1.022 343 V CA -1.044 60.769 62.300 -0.813 0.000 0.850 343 V CB 1.478 32.888 31.823 -0.688 0.000 0.992 343 V HN 0.561 nan 8.190 nan 0.000 0.426 344 V N 5.476 124.764 119.914 -1.043 0.000 2.350 344 V HA 0.423 4.543 4.120 -0.000 0.000 0.276 344 V C -0.460 175.126 176.094 -0.846 0.000 1.028 344 V CA -0.267 61.556 62.300 -0.795 0.000 0.860 344 V CB 1.086 32.565 31.823 -0.573 0.000 0.990 344 V HN 0.714 nan 8.190 nan 0.000 0.453 345 F N 2.903 122.365 119.950 -0.813 0.000 2.384 345 F HA 0.290 4.817 4.527 -0.000 0.000 0.359 345 F C 0.818 176.272 175.800 -0.577 0.000 1.143 345 F CA -0.450 57.011 58.000 -0.898 0.000 1.216 345 F CB 0.527 38.476 39.000 -1.753 0.000 1.512 345 F HN 0.425 nan 8.300 nan 0.000 0.573 346 D N 3.113 123.405 120.400 -0.179 0.000 2.558 346 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 346 D C 1.406 177.744 176.300 0.063 0.000 1.143 346 D CA 0.116 54.088 54.000 -0.047 0.000 1.010 346 D CB 0.268 41.045 40.800 -0.038 0.000 1.068 346 D HN 0.460 nan 8.370 nan 0.000 0.511 347 R N 1.545 122.123 120.500 0.131 0.000 2.081 347 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 347 R C 2.185 178.611 176.300 0.210 0.000 1.131 347 R CA 1.428 57.700 56.100 0.287 0.000 0.960 347 R CB -0.099 30.424 30.300 0.371 0.000 0.856 347 R HN 0.349 nan 8.270 nan 0.000 0.436 348 A N 1.373 124.286 122.820 0.155 0.000 1.917 348 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 348 A C 1.754 179.375 177.584 0.062 0.000 1.182 348 A CA 1.543 53.646 52.037 0.109 0.000 0.633 348 A CB -0.288 18.763 19.000 0.085 0.000 0.819 348 A HN 0.260 nan 8.150 nan 0.000 0.448 349 R N -1.639 118.878 120.500 0.029 0.000 2.507 349 R HA 0.233 4.573 4.340 -0.000 0.000 0.298 349 R C -0.003 176.309 176.300 0.020 0.000 0.999 349 R CA 0.202 56.296 56.100 -0.009 0.000 1.082 349 R CB 0.074 30.318 30.300 -0.094 0.000 1.246 349 R HN 0.493 nan 8.270 nan 0.000 0.553 350 K N 2.122 122.570 120.400 0.080 0.000 3.451 350 K HA -0.244 4.076 4.320 -0.000 0.000 0.273 350 K C -1.040 175.632 176.600 0.119 0.000 0.944 350 K CA 0.814 57.173 56.287 0.120 0.000 0.734 350 K CB -0.627 31.921 32.500 0.079 0.000 1.437 350 K HN 0.484 nan 8.250 nan 0.000 0.454 351 R N 0.136 120.706 120.500 0.116 0.000 2.692 351 R HA 0.603 4.943 4.340 -0.000 0.000 0.269 351 R C -1.046 175.321 176.300 0.111 0.000 1.030 351 R CA -1.154 55.026 56.100 0.134 0.000 0.882 351 R CB 1.116 31.467 30.300 0.086 0.000 1.250 351 R HN 0.084 nan 8.270 nan 0.000 0.465 352 I N 1.205 121.841 120.570 0.110 0.000 2.436 352 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 352 I C 0.111 176.096 176.117 -0.221 0.000 1.010 352 I CA -0.945 60.235 61.300 -0.199 0.000 1.098 352 I CB 2.265 40.071 38.000 -0.325 0.000 1.266 352 I HN 0.870 nan 8.210 nan 0.000 0.434 353 G N 5.178 113.613 108.800 -0.610 0.000 2.389 353 G HA2 0.708 4.668 3.960 -0.000 0.000 0.317 353 G HA3 0.708 4.668 3.960 -0.000 0.000 0.317 353 G C -1.292 173.010 174.900 -0.996 0.000 1.137 353 G CA -0.207 44.239 45.100 -1.090 0.000 0.870 353 G HN 0.343 nan 8.290 nan 0.000 0.496 354 F N 0.392 119.982 119.950 -0.599 0.000 2.547 354 F HA 0.708 5.235 4.527 -0.000 0.000 0.316 354 F C 0.393 176.014 175.800 -0.298 0.000 1.121 354 F CA -0.517 57.252 58.000 -0.384 0.000 0.911 354 F CB 2.690 41.504 39.000 -0.311 0.000 1.179 354 F HN 0.719 nan 8.300 nan 0.000 0.443 355 A N 1.710 124.546 122.820 0.027 0.000 2.556 355 A HA 0.774 5.094 4.320 -0.000 0.000 0.294 355 A C -1.379 176.411 177.584 0.343 0.000 1.091 355 A CA -0.850 51.250 52.037 0.105 0.000 0.704 355 A CB 1.199 20.096 19.000 -0.173 0.000 1.300 355 A HN 0.450 nan 8.150 nan 0.000 0.406 356 V N 1.676 121.771 119.914 0.302 0.000 2.599 356 V HA 0.242 4.362 4.120 -0.000 0.000 0.300 356 V C 1.174 177.364 176.094 0.160 0.000 1.034 356 V CA 0.466 62.861 62.300 0.158 0.000 1.115 356 V CB 1.168 33.017 31.823 0.042 0.000 0.934 356 V HN 0.926 nan 8.190 nan 0.000 0.485 357 S N 4.120 119.848 115.700 0.048 0.000 2.548 357 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 357 S C 1.202 175.904 174.600 0.170 0.000 1.315 357 S CA -0.167 58.107 58.200 0.124 0.000 1.050 357 S CB 1.297 64.533 63.200 0.059 0.000 0.918 357 S HN 0.998 nan 8.310 nan 0.000 0.497 358 A N 3.162 126.035 122.820 0.088 0.000 2.239 358 A HA 0.047 4.367 4.320 -0.000 0.000 0.209 358 A C 1.617 179.210 177.584 0.016 0.000 1.171 358 A CA 0.888 52.949 52.037 0.040 0.000 0.768 358 A CB -1.128 17.854 19.000 -0.030 0.000 0.790 358 A HN 1.279 nan 8.150 nan 0.000 0.478 359 c N -0.932 117.683 118.600 0.024 0.000 3.098 359 c HA 0.395 4.965 4.570 -0.000 0.000 0.265 359 c C 0.610 174.689 174.090 -0.018 0.000 1.572 359 c CA -0.423 55.893 56.329 -0.021 0.000 1.788 359 c CB -1.828 40.660 42.510 -0.036 0.000 2.982 359 c HN 0.642 nan 8.230 nan 0.000 0.532 360 H N 0.313 119.350 119.070 -0.054 0.000 2.629 360 H HA 0.556 5.112 4.556 0.000 0.000 0.357 360 H C -0.722 174.593 175.328 -0.021 0.000 1.121 360 H CA -0.165 55.831 56.048 -0.087 0.000 1.406 360 H CB 0.992 30.650 29.762 -0.174 0.000 1.456 360 H HN 0.171 nan 8.280 nan 0.000 0.579 361 V N 5.672 125.519 119.914 -0.111 0.000 2.583 361 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 361 V C 0.621 176.591 176.094 -0.207 0.000 1.051 361 V CA 0.005 62.166 62.300 -0.232 0.000 1.010 361 V CB 0.430 32.127 31.823 -0.210 0.000 0.988 361 V HN 1.057 nan 8.190 nan 0.000 0.478 362 H N 2.434 121.281 119.070 -0.371 0.000 2.950 362 H HA 0.636 5.192 4.556 0.000 0.000 0.272 362 H C -1.580 173.554 175.328 -0.323 0.000 1.495 362 H CA -0.839 55.017 56.048 -0.320 0.000 1.183 362 H CB 1.657 31.292 29.762 -0.211 0.000 1.867 362 H HN 0.632 nan 8.280 nan 0.000 0.597 363 D N -1.246 119.057 120.400 -0.161 0.000 2.687 363 D HA 0.123 4.763 4.640 -0.000 0.000 0.264 363 D C 0.856 177.110 176.300 -0.076 0.000 1.091 363 D CA -0.759 53.119 54.000 -0.204 0.000 1.123 363 D CB 1.300 42.024 40.800 -0.126 0.000 1.407 363 D HN 0.689 nan 8.370 nan 0.000 0.591 364 E N -1.155 118.867 120.200 -0.296 0.000 2.268 364 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 364 E C 0.832 177.211 176.600 -0.369 0.000 0.995 364 E CA 0.835 56.998 56.400 -0.395 0.000 0.836 364 E CB -0.128 29.178 29.700 -0.657 0.000 0.763 364 E HN 0.529 nan 8.360 nan 0.000 0.491 365 F N -0.028 119.959 119.950 0.063 0.000 2.446 365 F HA 0.263 4.790 4.527 -0.000 0.000 0.292 365 F C 1.128 176.961 175.800 0.054 0.000 1.096 365 F CA 0.046 58.079 58.000 0.055 0.000 1.438 365 F CB 0.450 39.484 39.000 0.057 0.000 1.107 365 F HN -0.295 nan 8.300 nan 0.000 0.546 366 R N -0.246 120.384 120.500 0.216 0.000 2.771 366 R HA 0.522 4.862 4.340 -0.000 0.000 0.274 366 R C -0.848 175.506 176.300 0.090 0.000 0.987 366 R CA -0.577 55.608 56.100 0.141 0.000 0.908 366 R CB 2.187 32.575 30.300 0.147 0.000 1.213 366 R HN -0.030 nan 8.270 nan 0.000 0.468 367 T N -1.840 112.737 114.554 0.039 0.000 2.903 367 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 367 T C -0.007 174.687 174.700 -0.011 0.000 1.093 367 T CA -0.877 61.240 62.100 0.027 0.000 1.002 367 T CB 1.892 70.694 68.868 -0.110 0.000 1.127 367 T HN 0.656 nan 8.240 nan 0.000 0.488 368 A N 1.132 123.847 122.820 -0.175 0.000 2.429 368 A HA 0.743 5.063 4.320 -0.000 0.000 0.242 368 A C 0.585 178.055 177.584 -0.190 0.000 1.088 368 A CA -0.034 51.807 52.037 -0.327 0.000 0.784 368 A CB -0.625 17.872 19.000 -0.839 0.000 1.038 368 A HN 1.949 nan 8.150 nan 0.000 0.501 369 A N -0.611 122.217 122.820 0.014 0.000 2.606 369 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 369 A C -1.342 176.338 177.584 0.160 0.000 1.082 369 A CA -0.364 51.714 52.037 0.069 0.000 0.685 369 A CB 1.361 20.377 19.000 0.026 0.000 1.284 369 A HN 1.466 nan 8.150 nan 0.000 0.408 370 V N 1.659 121.634 119.914 0.101 0.000 2.447 370 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 370 V C -0.600 175.442 176.094 -0.087 0.000 1.021 370 V CA -0.266 62.044 62.300 0.018 0.000 0.850 370 V CB 1.246 33.127 31.823 0.096 0.000 1.005 370 V HN 0.955 nan 8.190 nan 0.000 0.426 371 E N 2.354 122.421 120.200 -0.221 0.000 2.367 371 E HA 0.875 5.225 4.350 -0.000 0.000 0.273 371 E C -0.076 176.152 176.600 -0.620 0.000 0.903 371 E CA -0.721 55.500 56.400 -0.299 0.000 0.764 371 E CB 2.942 32.598 29.700 -0.072 0.000 1.252 371 E HN 0.869 nan 8.360 nan 0.000 0.446 372 G N 1.317 109.595 108.800 -0.869 0.000 2.495 372 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 372 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 372 G C -2.962 171.610 174.900 -0.546 0.000 1.397 372 G CA -0.777 43.612 45.100 -1.185 0.000 0.790 372 G HN 0.378 nan 8.290 nan 0.000 0.486 373 P HA 0.778 nan 4.420 nan 0.000 0.285 373 P C -1.637 175.329 177.300 -0.557 0.000 1.280 373 P CA -0.662 62.247 63.100 -0.319 0.000 0.862 373 P CB 1.757 33.558 31.700 0.168 0.000 1.153 374 F N -0.920 119.057 119.950 0.044 0.000 2.529 374 F HA 0.272 4.799 4.527 0.000 0.000 0.320 374 F C 0.237 176.074 175.800 0.063 0.000 1.118 374 F CA -1.121 56.917 58.000 0.063 0.000 0.915 374 F CB 1.996 41.061 39.000 0.108 0.000 1.161 374 F HN -0.089 nan 8.300 nan 0.000 0.445 375 V N 2.935 122.970 119.914 0.202 0.000 2.415 375 V HA 0.278 4.398 4.120 -0.000 0.000 0.267 375 V C -0.138 176.024 176.094 0.114 0.000 1.042 375 V CA 0.161 62.540 62.300 0.132 0.000 1.000 375 V CB 0.299 32.176 31.823 0.089 0.000 1.015 375 V HN 0.832 nan 8.190 nan 0.000 0.478 376 T N 6.580 121.192 114.554 0.097 0.000 2.886 376 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 376 T C -0.420 174.305 174.700 0.043 0.000 1.012 376 T CA -0.548 61.583 62.100 0.052 0.000 0.982 376 T CB 1.572 70.466 68.868 0.043 0.000 1.018 376 T HN 0.298 nan 8.240 nan 0.000 0.451 377 L N 1.508 122.744 121.223 0.023 0.000 2.352 377 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 377 L C 0.086 176.966 176.870 0.017 0.000 1.034 377 L CA -1.039 53.814 54.840 0.022 0.000 0.806 377 L CB 0.610 42.678 42.059 0.015 0.000 1.244 377 L HN 0.608 nan 8.230 nan 0.000 0.447 378 D N 1.097 121.509 120.400 0.020 0.000 2.713 378 D HA -0.228 4.412 4.640 -0.000 0.000 0.231 378 D C 1.141 177.454 176.300 0.021 0.000 1.173 378 D CA 0.880 54.890 54.000 0.018 0.000 0.628 378 D CB -0.421 40.384 40.800 0.008 0.000 1.033 378 D HN 0.542 nan 8.370 nan 0.000 0.419 379 M N -0.791 118.828 119.600 0.031 0.000 2.159 379 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 379 M C 2.158 178.484 176.300 0.045 0.000 1.063 379 M CA 1.450 56.773 55.300 0.038 0.000 1.110 379 M CB -0.164 32.464 32.600 0.046 0.000 1.374 379 M HN 0.142 nan 8.290 nan 0.000 0.411 380 E N 0.967 121.192 120.200 0.043 0.000 2.187 380 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 380 E C 0.929 177.553 176.600 0.041 0.000 1.004 380 E CA 1.360 57.786 56.400 0.044 0.000 0.813 380 E CB -0.012 29.709 29.700 0.035 0.000 0.736 380 E HN 0.452 nan 8.360 nan 0.000 0.468 381 D N -0.427 119.992 120.400 0.031 0.000 2.371 381 D HA -0.070 4.570 4.640 -0.000 0.000 0.221 381 D C 1.385 177.707 176.300 0.037 0.000 0.986 381 D CA 0.422 54.437 54.000 0.025 0.000 0.899 381 D CB -0.078 40.728 40.800 0.010 0.000 0.902 381 D HN 0.324 nan 8.370 nan 0.000 0.530 382 c N 0.635 119.266 118.600 0.052 0.000 2.514 382 c HA 0.188 4.758 4.570 -0.000 0.000 0.271 382 c C 1.663 175.821 174.090 0.113 0.000 1.399 382 c CA -0.456 55.915 56.329 0.070 0.000 1.765 382 c CB -0.904 41.654 42.510 0.081 0.000 1.893 382 c HN 0.204 nan 8.230 nan 0.000 0.531 383 G N -0.651 108.215 108.800 0.109 0.000 2.406 383 G HA2 0.368 4.328 3.960 -0.000 0.000 0.251 383 G HA3 0.368 4.328 3.960 -0.000 0.000 0.251 383 G C -0.880 174.127 174.900 0.179 0.000 1.271 383 G CA 0.091 45.278 45.100 0.144 0.000 0.859 383 G HN 0.447 nan 8.290 nan 0.000 0.540 384 Y N 2.479 122.841 120.300 0.102 0.000 2.376 384 Y HA 0.476 5.026 4.550 0.000 0.000 0.325 384 Y C 0.268 176.224 175.900 0.093 0.000 1.199 384 Y CA -0.829 57.339 58.100 0.113 0.000 1.206 384 Y CB 1.229 39.793 38.460 0.173 0.000 1.229 384 Y HN 0.522 nan 8.280 nan 0.000 0.480 385 N N 0.000 118.254 118.700 -0.744 0.000 1.763 385 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 385 N CA 0.000 52.746 53.050 -0.506 0.000 0.885 385 N CB 0.000 38.314 38.487 -0.288 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667