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 1xn2_1_D 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 0.000 176.672 176.600 0.120 0.000 1.382 1 E CA 0.000 56.458 56.400 0.096 0.000 0.976 1 E CB 0.000 29.754 29.700 0.090 0.000 0.812 2 M N 0.782 120.442 119.600 0.101 0.000 2.414 2 M HA 0.251 4.731 4.480 0.000 0.000 0.251 2 M C 0.095 176.437 176.300 0.071 0.000 1.116 2 M CA 0.102 55.466 55.300 0.106 0.000 1.056 2 M CB 1.047 33.718 32.600 0.118 0.000 1.388 2 M HN -0.174 nan 8.290 nan 0.000 0.487 3 V N 2.849 122.793 119.914 0.050 0.000 2.673 3 V HA -0.077 4.043 4.120 0.000 0.000 0.303 3 V C 0.252 176.340 176.094 -0.009 0.000 1.046 3 V CA 0.608 62.921 62.300 0.021 0.000 1.126 3 V CB 0.236 32.064 31.823 0.009 0.000 0.934 3 V HN 0.535 nan 8.190 nan 0.000 0.487 4 D N 2.892 123.280 120.400 -0.019 0.000 2.870 4 D HA -0.165 4.475 4.640 0.000 0.000 0.228 4 D C 0.878 177.132 176.300 -0.077 0.000 1.147 4 D CA 1.218 55.191 54.000 -0.045 0.000 0.757 4 D CB -1.027 39.742 40.800 -0.052 0.000 1.091 4 D HN 0.931 nan 8.370 nan 0.000 0.429 5 N N 0.072 118.742 118.700 -0.049 0.000 2.336 5 N HA -0.001 4.739 4.740 0.000 0.000 0.189 5 N C 0.441 175.921 175.510 -0.049 0.000 1.113 5 N CA 0.143 53.157 53.050 -0.059 0.000 0.858 5 N CB 0.206 38.718 38.487 0.042 0.000 0.970 5 N HN 0.344 nan 8.380 nan 0.000 0.471 6 L N -0.010 121.176 121.223 -0.062 0.000 2.334 6 L HA 0.565 4.905 4.340 0.000 0.000 0.272 6 L C 0.306 177.076 176.870 -0.167 0.000 1.020 6 L CA -0.898 53.884 54.840 -0.096 0.000 0.812 6 L CB 1.677 43.720 42.059 -0.026 0.000 1.264 6 L HN -0.074 nan 8.230 nan 0.000 0.439 7 R N 0.067 120.318 120.500 -0.414 0.000 2.808 7 R HA 0.824 5.164 4.340 0.000 0.000 0.272 7 R C -0.575 175.362 176.300 -0.605 0.000 0.995 7 R CA -0.520 55.288 56.100 -0.487 0.000 0.917 7 R CB 2.378 32.331 30.300 -0.578 0.000 1.217 7 R HN 0.870 nan 8.270 nan 0.000 0.471 8 G N 0.960 109.551 108.800 -0.347 0.000 2.316 8 G HA2 0.034 3.994 3.960 0.000 0.000 0.349 8 G HA3 0.034 3.994 3.960 0.000 0.000 0.349 8 G C -1.845 172.674 174.900 -0.636 0.000 1.274 8 G CA -0.649 44.223 45.100 -0.381 0.000 1.018 8 G HN 0.657 nan 8.290 nan 0.000 0.486 9 K N -2.274 117.619 120.400 -0.845 0.000 2.579 9 K HA 0.704 5.024 4.320 0.000 0.000 0.284 9 K C 1.215 177.483 176.600 -0.553 0.000 0.990 9 K CA 0.024 55.917 56.287 -0.657 0.000 0.880 9 K CB 1.343 33.698 32.500 -0.241 0.000 1.488 9 K HN 1.264 nan 8.250 nan 0.000 0.425 10 S N -0.015 115.610 115.700 -0.125 0.000 2.383 10 S HA -0.148 4.322 4.470 0.000 0.000 0.229 10 S C 1.844 176.451 174.600 0.011 0.000 1.030 10 S CA 1.362 59.604 58.200 0.070 0.000 1.002 10 S CB -0.874 62.418 63.200 0.154 0.000 0.829 10 S HN 0.819 nan 8.310 nan 0.000 0.467 11 G N 0.553 109.342 108.800 -0.019 0.000 2.484 11 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 11 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 11 G C 1.405 176.308 174.900 0.006 0.000 1.130 11 G CA 0.486 45.584 45.100 -0.002 0.000 0.784 11 G HN 0.666 nan 8.290 nan 0.000 0.543 12 Q N -0.890 118.910 119.800 0.000 0.000 2.164 12 Q HA 0.384 4.724 4.340 0.000 0.000 0.226 12 Q C 0.721 176.847 176.000 0.211 0.000 0.813 12 Q CA 0.171 56.029 55.803 0.092 0.000 0.978 12 Q CB 1.823 30.598 28.738 0.061 0.000 1.149 12 Q HN 0.428 nan 8.270 nan 0.000 0.489 13 G N 0.827 109.638 108.800 0.019 0.000 2.663 13 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 13 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 13 G C -1.423 173.392 174.900 -0.142 0.000 1.246 13 G CA -0.982 44.099 45.100 -0.031 0.000 0.795 13 G HN 0.119 nan 8.290 nan 0.000 0.627 14 Y N 0.309 120.596 120.300 -0.020 0.000 2.360 14 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 14 Y C 0.728 176.600 175.900 -0.048 0.000 1.039 14 Y CA -0.118 57.948 58.100 -0.056 0.000 1.109 14 Y CB 1.781 40.192 38.460 -0.082 0.000 1.201 14 Y HN 0.804 nan 8.280 nan 0.000 0.458 15 Y N 0.218 120.557 120.300 0.066 0.000 2.576 15 Y HA 0.830 5.380 4.550 0.000 0.000 0.346 15 Y C -1.736 174.190 175.900 0.043 0.000 1.018 15 Y CA -1.692 56.413 58.100 0.009 0.000 1.050 15 Y CB 0.973 39.465 38.460 0.054 0.000 1.280 15 Y HN 0.409 nan 8.280 nan 0.000 0.474 16 V N 1.436 121.467 119.914 0.195 0.000 2.864 16 V HA 0.412 4.532 4.120 0.000 0.000 0.314 16 V C -0.795 175.417 176.094 0.198 0.000 1.073 16 V CA -0.849 61.526 62.300 0.125 0.000 0.956 16 V CB 1.834 33.675 31.823 0.030 0.000 1.023 16 V HN 0.985 nan 8.190 nan 0.000 0.435 17 E N 4.946 125.261 120.200 0.192 0.000 2.313 17 E HA 0.511 4.861 4.350 0.000 0.000 0.276 17 E C -0.848 175.811 176.600 0.098 0.000 1.031 17 E CA -0.255 56.251 56.400 0.177 0.000 0.857 17 E CB 0.954 30.777 29.700 0.205 0.000 1.040 17 E HN 0.681 nan 8.360 nan 0.000 0.408 18 M N 1.787 121.432 119.600 0.074 0.000 2.667 18 M HA 0.335 4.815 4.480 0.000 0.000 0.286 18 M C -0.760 175.567 176.300 0.045 0.000 1.270 18 M CA -0.933 54.389 55.300 0.036 0.000 0.826 18 M CB 2.526 35.130 32.600 0.007 0.000 1.743 18 M HN 0.571 nan 8.290 nan 0.000 0.460 19 T N -0.408 114.170 114.554 0.040 0.000 2.876 19 T HA 0.823 5.173 4.350 0.000 0.000 0.289 19 T C -0.792 173.933 174.700 0.041 0.000 1.014 19 T CA -0.793 61.328 62.100 0.035 0.000 0.986 19 T CB 1.607 70.492 68.868 0.028 0.000 1.021 19 T HN 0.714 nan 8.240 nan 0.000 0.458 20 V N -0.850 119.069 119.914 0.008 0.000 2.789 20 V HA 0.993 5.113 4.120 0.000 0.000 0.311 20 V C 0.456 176.573 176.094 0.038 0.000 1.073 20 V CA 0.196 62.479 62.300 -0.028 0.000 0.921 20 V CB 0.658 32.313 31.823 -0.281 0.000 1.009 20 V HN 2.081 nan 8.190 nan 0.000 0.426 21 G N 3.106 111.966 108.800 0.100 0.000 2.728 21 G HA2 0.163 4.123 3.960 0.000 0.000 0.294 21 G HA3 0.163 4.123 3.960 0.000 0.000 0.294 21 G C -0.397 174.571 174.900 0.113 0.000 1.342 21 G CA -0.302 44.899 45.100 0.168 0.000 0.866 21 G HN 1.922 nan 8.290 nan 0.000 0.534 22 S N 2.153 117.919 115.700 0.111 0.000 2.736 22 S HA 0.691 5.161 4.470 0.000 0.000 0.285 22 S C -2.317 172.321 174.600 0.063 0.000 1.163 22 S CA -0.494 57.751 58.200 0.074 0.000 1.025 22 S CB 2.872 66.113 63.200 0.069 0.000 1.030 22 S HN 0.824 nan 8.310 nan 0.000 0.486 23 P HA 0.296 nan 4.420 nan 0.000 0.272 23 P C -2.921 174.407 177.300 0.046 0.000 1.230 23 P CA -1.591 61.532 63.100 0.038 0.000 0.788 23 P CB -0.838 30.877 31.700 0.025 0.000 0.949 24 P HA 0.056 nan 4.420 nan 0.000 0.261 24 P C -0.487 176.834 177.300 0.035 0.000 1.183 24 P CA 0.737 63.860 63.100 0.038 0.000 0.761 24 P CB 0.068 31.784 31.700 0.026 0.000 0.785 25 Q N 1.653 121.479 119.800 0.043 0.000 2.347 25 Q HA 0.276 4.616 4.340 0.000 0.000 0.262 25 Q C -0.295 175.719 176.000 0.024 0.000 0.980 25 Q CA -0.443 55.381 55.803 0.036 0.000 0.867 25 Q CB 1.039 29.821 28.738 0.073 0.000 1.242 25 Q HN 0.358 nan 8.270 nan 0.000 0.453 26 T N 3.967 118.532 114.554 0.018 0.000 2.814 26 T HA 0.410 4.760 4.350 0.000 0.000 0.297 26 T C -0.191 174.526 174.700 0.029 0.000 0.956 26 T CA 0.030 62.146 62.100 0.027 0.000 1.123 26 T CB 0.179 69.064 68.868 0.029 0.000 0.902 26 T HN 0.334 nan 8.240 nan 0.000 0.528 27 L N 3.508 124.758 121.223 0.045 0.000 2.434 27 L HA 0.455 4.795 4.340 0.000 0.000 0.260 27 L C -0.069 176.853 176.870 0.087 0.000 0.983 27 L CA -0.977 53.895 54.840 0.054 0.000 0.820 27 L CB 2.281 44.366 42.059 0.044 0.000 1.361 27 L HN 0.552 nan 8.230 nan 0.000 0.410 28 N N 2.649 121.398 118.700 0.081 0.000 2.434 28 N HA 0.534 5.274 4.740 0.000 0.000 0.272 28 N C -1.181 174.422 175.510 0.154 0.000 1.040 28 N CA -0.579 52.537 53.050 0.110 0.000 0.956 28 N CB 1.346 39.764 38.487 -0.115 0.000 1.108 28 N HN 0.254 nan 8.380 nan 0.000 0.481 29 I N 3.109 123.792 120.570 0.187 0.000 2.418 29 I HA 0.210 4.380 4.170 0.000 0.000 0.287 29 I C -0.068 176.070 176.117 0.035 0.000 1.008 29 I CA -0.785 60.594 61.300 0.131 0.000 1.104 29 I CB 1.349 39.407 38.000 0.097 0.000 1.264 29 I HN 0.448 nan 8.210 nan 0.000 0.438 30 L N 7.352 128.454 121.223 -0.201 0.000 2.499 30 L HA 0.138 4.478 4.340 0.000 0.000 0.273 30 L C -0.229 176.485 176.870 -0.260 0.000 1.195 30 L CA 0.318 54.885 54.840 -0.455 0.000 0.882 30 L CB 0.694 42.044 42.059 -1.181 0.000 1.133 30 L HN 0.356 nan 8.230 nan 0.000 0.483 31 V N 5.073 124.880 119.914 -0.178 0.000 2.408 31 V HA 0.214 4.334 4.120 0.000 0.000 0.267 31 V C -0.385 175.614 176.094 -0.159 0.000 1.047 31 V CA -0.220 61.976 62.300 -0.172 0.000 0.937 31 V CB 1.021 32.760 31.823 -0.141 0.000 0.999 31 V HN 0.789 nan 8.190 nan 0.000 0.472 32 D N 3.039 123.349 120.400 -0.149 0.000 2.420 32 D HA 0.250 4.890 4.640 0.000 0.000 0.255 32 D C 1.144 177.422 176.300 -0.036 0.000 1.185 32 D CA -0.187 53.766 54.000 -0.078 0.000 0.904 32 D CB 1.575 42.348 40.800 -0.044 0.000 1.102 32 D HN 0.580 nan 8.370 nan 0.000 0.534 33 T N -0.230 114.304 114.554 -0.034 0.000 3.160 33 T HA 0.099 4.449 4.350 0.000 0.000 0.257 33 T C 1.630 176.462 174.700 0.221 0.000 1.147 33 T CA 0.303 62.433 62.100 0.050 0.000 1.064 33 T CB 0.198 68.995 68.868 -0.117 0.000 0.949 33 T HN 0.307 nan 8.240 nan 0.000 0.526 34 G N 0.955 109.861 108.800 0.177 0.000 3.141 34 G HA2 0.409 4.369 3.960 0.000 0.000 0.218 34 G HA3 0.409 4.369 3.960 0.000 0.000 0.218 34 G C 0.371 175.420 174.900 0.248 0.000 1.170 34 G CA 0.131 45.379 45.100 0.247 0.000 0.769 34 G HN 0.763 nan 8.290 nan 0.000 0.546 35 S N -2.014 113.786 115.700 0.168 0.000 2.705 35 S HA 0.653 5.123 4.470 0.000 0.000 0.280 35 S C -0.075 174.564 174.600 0.067 0.000 1.174 35 S CA -0.329 57.944 58.200 0.122 0.000 0.823 35 S CB 1.840 65.214 63.200 0.291 0.000 1.162 35 S HN -0.068 nan 8.310 nan 0.000 0.487 36 S N 0.189 115.919 115.700 0.051 0.000 2.937 36 S HA 0.393 4.863 4.470 0.000 0.000 0.252 36 S C -0.691 173.989 174.600 0.133 0.000 1.022 36 S CA -0.474 57.763 58.200 0.062 0.000 1.079 36 S CB -0.421 62.787 63.200 0.013 0.000 1.035 36 S HN 0.672 nan 8.310 nan 0.000 0.594 37 N N 1.264 120.082 118.700 0.198 0.000 2.362 37 N HA 0.460 5.200 4.740 0.000 0.000 0.298 37 N C -1.371 174.362 175.510 0.371 0.000 1.048 37 N CA -0.449 52.774 53.050 0.289 0.000 0.858 37 N CB 1.194 39.899 38.487 0.363 0.000 1.218 37 N HN 0.294 nan 8.380 nan 0.000 0.488 38 F N 2.126 122.163 119.950 0.146 0.000 2.391 38 F HA 0.671 5.198 4.527 0.000 0.000 0.359 38 F C -0.378 175.439 175.800 0.028 0.000 1.122 38 F CA -0.656 57.380 58.000 0.060 0.000 1.120 38 F CB 0.382 39.410 39.000 0.045 0.000 1.142 38 F HN 0.460 nan 8.300 nan 0.000 0.483 39 A N 5.745 128.508 122.820 -0.094 0.000 2.515 39 A HA 0.756 5.076 4.320 0.000 0.000 0.298 39 A C -1.477 175.879 177.584 -0.379 0.000 1.059 39 A CA -0.554 51.219 52.037 -0.440 0.000 0.698 39 A CB 1.802 20.286 19.000 -0.859 0.000 1.289 39 A HN 0.916 nan 8.150 nan 0.000 0.404 40 V N -0.755 118.941 119.914 -0.364 0.000 2.925 40 V HA 0.914 5.034 4.120 0.000 0.000 0.311 40 V C 0.375 176.485 176.094 0.026 0.000 1.104 40 V CA -0.273 61.956 62.300 -0.119 0.000 0.954 40 V CB 1.234 32.928 31.823 -0.215 0.000 1.022 40 V HN 1.764 nan 8.190 nan 0.000 0.427 41 G N 1.551 110.460 108.800 0.181 0.000 2.305 41 G HA2 0.517 4.477 3.960 0.000 0.000 0.243 41 G HA3 0.517 4.477 3.960 0.000 0.000 0.243 41 G C 0.514 175.475 174.900 0.103 0.000 1.288 41 G CA 0.174 45.342 45.100 0.113 0.000 0.901 41 G HN 1.972 nan 8.290 nan 0.000 0.516 42 A N 1.305 124.134 122.820 0.014 0.000 2.610 42 A HA 0.788 5.108 4.320 0.000 0.000 0.291 42 A C 0.647 178.076 177.584 -0.258 0.000 1.116 42 A CA 0.724 52.774 52.037 0.021 0.000 0.963 42 A CB 0.078 19.080 19.000 0.002 0.000 1.220 42 A HN 1.927 nan 8.150 nan 0.000 0.530 43 A N 0.294 122.726 122.820 -0.646 0.000 2.612 43 A HA 0.765 5.085 4.320 0.000 0.000 0.293 43 A C -3.285 173.622 177.584 -1.128 0.000 1.075 43 A CA -1.364 50.123 52.037 -0.918 0.000 0.680 43 A CB 0.780 19.556 19.000 -0.373 0.000 1.279 43 A HN 0.021 nan 8.150 nan 0.000 0.411 44 P HA 0.203 nan 4.420 nan 0.000 0.267 44 P C -0.950 176.233 177.300 -0.195 0.000 1.200 44 P CA 0.690 63.553 63.100 -0.395 0.000 0.772 44 P CB 0.330 31.950 31.700 -0.133 0.000 0.855 45 H N 2.531 121.463 119.070 -0.229 0.000 3.038 45 H HA 0.213 4.769 4.556 0.000 0.000 0.362 45 H C -2.184 173.017 175.328 -0.212 0.000 1.167 45 H CA -1.598 54.306 56.048 -0.240 0.000 1.197 45 H CB 1.957 31.530 29.762 -0.315 0.000 1.840 45 H HN 0.050 nan 8.280 nan 0.000 0.540 46 P HA -0.093 nan 4.420 nan 0.000 0.216 46 P C 1.015 178.390 177.300 0.126 0.000 1.150 46 P CA 1.468 64.412 63.100 -0.260 0.000 0.843 46 P CB -0.026 31.369 31.700 -0.508 0.000 0.787 47 F N -1.918 118.141 119.950 0.182 0.000 2.765 47 F HA 0.168 4.695 4.527 0.000 0.000 0.302 47 F C 0.829 176.431 175.800 -0.329 0.000 1.111 47 F CA -0.579 57.379 58.000 -0.071 0.000 1.359 47 F CB 0.130 39.110 39.000 -0.033 0.000 1.097 47 F HN -0.200 nan 8.300 nan 0.000 0.577 48 L N 0.744 121.906 121.223 -0.102 0.000 2.287 48 L HA 0.284 4.624 4.340 0.000 0.000 0.287 48 L C 0.980 177.765 176.870 -0.141 0.000 1.022 48 L CA -0.667 54.024 54.840 -0.249 0.000 0.814 48 L CB 1.095 42.989 42.059 -0.275 0.000 1.217 48 L HN 0.099 nan 8.230 nan 0.000 0.420 49 H N 3.294 122.333 119.070 -0.052 0.000 2.470 49 H HA 0.091 4.647 4.556 0.000 0.000 0.289 49 H C 0.305 175.612 175.328 -0.036 0.000 1.033 49 H CA 0.604 56.631 56.048 -0.035 0.000 1.331 49 H CB 0.400 30.129 29.762 -0.055 0.000 1.414 49 H HN 0.568 nan 8.280 nan 0.000 0.545 50 R N -0.827 119.714 120.500 0.068 0.000 2.734 50 R HA 0.437 4.777 4.340 0.000 0.000 0.271 50 R C -1.692 174.626 176.300 0.030 0.000 1.021 50 R CA -0.999 55.080 56.100 -0.036 0.000 0.893 50 R CB 1.821 32.087 30.300 -0.056 0.000 1.244 50 R HN 0.016 nan 8.270 nan 0.000 0.464 51 Y N -2.283 118.003 120.300 -0.024 0.000 2.689 51 Y HA 0.450 5.000 4.550 0.000 0.000 0.333 51 Y C -1.616 174.321 175.900 0.061 0.000 1.208 51 Y CA -1.749 56.342 58.100 -0.014 0.000 1.055 51 Y CB 0.563 38.989 38.460 -0.058 0.000 1.304 51 Y HN 0.593 nan 8.280 nan 0.000 0.455 52 Y N 2.991 123.379 120.300 0.147 0.000 2.605 52 Y HA 0.282 4.832 4.550 0.000 0.000 0.336 52 Y C -0.424 175.524 175.900 0.080 0.000 1.111 52 Y CA -0.562 57.562 58.100 0.040 0.000 1.422 52 Y CB 0.618 39.067 38.460 -0.019 0.000 1.193 52 Y HN 0.686 nan 8.280 nan 0.000 0.526 53 Q N 7.324 127.113 119.800 -0.019 0.000 2.509 53 Q HA 0.248 4.588 4.340 0.000 0.000 0.236 53 Q C 0.975 176.708 176.000 -0.446 0.000 1.073 53 Q CA -0.396 55.294 55.803 -0.187 0.000 0.867 53 Q CB 0.872 29.546 28.738 -0.107 0.000 1.181 53 Q HN 0.801 nan 8.270 nan 0.000 0.526 54 R N 0.835 120.829 120.500 -0.843 0.000 2.105 54 R HA -0.189 4.151 4.340 0.000 0.000 0.239 54 R C 1.569 177.549 176.300 -0.533 0.000 1.135 54 R CA 1.450 56.922 56.100 -1.047 0.000 0.967 54 R CB 0.155 29.527 30.300 -1.547 0.000 0.861 54 R HN 0.580 nan 8.270 nan 0.000 0.442 55 Q N 0.172 119.768 119.800 -0.339 0.000 2.364 55 Q HA -0.066 4.274 4.340 0.000 0.000 0.207 55 Q C 1.528 177.477 176.000 -0.085 0.000 0.970 55 Q CA 0.796 56.505 55.803 -0.156 0.000 0.888 55 Q CB 0.167 28.840 28.738 -0.108 0.000 0.951 55 Q HN 0.410 nan 8.270 nan 0.000 0.469 56 L N -0.394 120.772 121.223 -0.095 0.000 2.607 56 L HA 0.142 4.482 4.340 0.000 0.000 0.228 56 L C 0.770 177.645 176.870 0.007 0.000 1.123 56 L CA -0.202 54.617 54.840 -0.035 0.000 0.890 56 L CB 0.511 42.549 42.059 -0.036 0.000 1.103 56 L HN -0.106 nan 8.230 nan 0.000 0.468 57 S N -0.370 115.342 115.700 0.021 0.000 2.422 57 S HA 0.160 4.630 4.470 0.000 0.000 0.308 57 S C 1.252 175.925 174.600 0.123 0.000 1.097 57 S CA -0.476 57.785 58.200 0.102 0.000 1.099 57 S CB 1.241 64.559 63.200 0.197 0.000 0.976 57 S HN 0.317 nan 8.310 nan 0.000 0.471 58 S N 3.036 118.795 115.700 0.097 0.000 2.481 58 S HA -0.082 4.388 4.470 0.000 0.000 0.231 58 S C 1.346 176.005 174.600 0.099 0.000 0.996 58 S CA 1.080 59.331 58.200 0.085 0.000 0.942 58 S CB -0.660 62.574 63.200 0.058 0.000 0.768 58 S HN 0.850 nan 8.310 nan 0.000 0.520 59 T N -2.394 112.236 114.554 0.127 0.000 3.069 59 T HA 0.239 4.589 4.350 0.000 0.000 0.252 59 T C 0.170 174.959 174.700 0.149 0.000 1.053 59 T CA -0.641 61.528 62.100 0.114 0.000 0.964 59 T CB -0.662 68.265 68.868 0.099 0.000 1.005 59 T HN 0.426 nan 8.240 nan 0.000 0.532 60 Y N 3.216 123.564 120.300 0.080 0.000 2.511 60 Y HA 0.410 4.960 4.550 -0.000 0.000 0.332 60 Y C 0.082 176.018 175.900 0.060 0.000 1.177 60 Y CA -1.034 57.122 58.100 0.093 0.000 1.422 60 Y CB 0.412 38.911 38.460 0.065 0.000 1.271 60 Y HN 0.034 nan 8.280 nan 0.000 0.550 61 R N 4.800 124.874 120.500 -0.709 0.000 2.439 61 R HA 0.173 4.513 4.340 0.000 0.000 0.310 61 R C -1.469 174.306 176.300 -0.875 0.000 0.955 61 R CA -0.983 54.744 56.100 -0.622 0.000 0.853 61 R CB 1.118 31.273 30.300 -0.242 0.000 1.171 61 R HN 0.639 nan 8.270 nan 0.000 0.449 62 D N 3.964 123.944 120.400 -0.700 0.000 2.339 62 D HA 0.075 4.715 4.640 0.000 0.000 0.241 62 D C 0.710 176.940 176.300 -0.116 0.000 1.183 62 D CA -0.157 53.652 54.000 -0.318 0.000 0.859 62 D CB 1.112 41.873 40.800 -0.065 0.000 1.067 62 D HN 0.498 nan 8.370 nan 0.000 0.484 63 L N 3.570 124.766 121.223 -0.044 0.000 2.610 63 L HA 0.113 4.453 4.340 0.000 0.000 0.232 63 L C 1.021 177.902 176.870 0.019 0.000 1.149 63 L CA 0.006 54.842 54.840 -0.006 0.000 0.872 63 L CB -0.217 41.855 42.059 0.022 0.000 0.992 63 L HN 0.430 nan 8.230 nan 0.000 0.447 64 R N 0.826 121.346 120.500 0.033 0.000 3.251 64 R HA -0.206 4.134 4.340 0.000 0.000 0.249 64 R C -0.050 176.276 176.300 0.044 0.000 0.949 64 R CA 0.680 56.804 56.100 0.041 0.000 0.645 64 R CB -1.578 28.737 30.300 0.025 0.000 1.065 64 R HN 0.304 nan 8.270 nan 0.000 0.452 65 K N -0.242 120.193 120.400 0.058 0.000 2.542 65 K HA 0.456 4.776 4.320 0.000 0.000 0.259 65 K C -0.133 176.515 176.600 0.079 0.000 0.932 65 K CA -0.136 56.186 56.287 0.059 0.000 0.820 65 K CB 1.865 34.397 32.500 0.054 0.000 1.345 65 K HN 0.144 nan 8.250 nan 0.000 0.432 66 G N 1.092 109.938 108.800 0.076 0.000 2.528 66 G HA2 0.570 4.530 3.960 0.000 0.000 0.289 66 G HA3 0.570 4.530 3.960 0.000 0.000 0.289 66 G C -1.230 173.741 174.900 0.118 0.000 1.192 66 G CA -0.494 44.665 45.100 0.098 0.000 0.921 66 G HN 0.435 nan 8.290 nan 0.000 0.512 67 V N 0.130 120.144 119.914 0.166 0.000 2.969 67 V HA 0.691 4.811 4.120 0.000 0.000 0.304 67 V C -2.158 174.055 176.094 0.198 0.000 1.192 67 V CA -0.948 61.456 62.300 0.172 0.000 0.962 67 V CB 1.911 33.869 31.823 0.225 0.000 1.045 67 V HN 0.934 nan 8.190 nan 0.000 0.428 68 Y N 5.309 125.535 120.300 -0.123 0.000 2.406 68 Y HA 0.818 5.368 4.550 0.000 0.000 0.340 68 Y C -1.444 174.115 175.900 -0.569 0.000 0.975 68 Y CA -0.869 57.059 58.100 -0.287 0.000 1.056 68 Y CB 2.274 40.629 38.460 -0.174 0.000 1.210 68 Y HN 0.488 nan 8.280 nan 0.000 0.448 69 V N 8.908 127.895 119.914 -1.545 0.000 2.447 69 V HA 0.474 4.594 4.120 0.000 0.000 0.292 69 V C -2.558 172.535 176.094 -1.669 0.000 1.021 69 V CA -1.526 59.779 62.300 -1.659 0.000 0.850 69 V CB 1.772 32.481 31.823 -1.858 0.000 1.005 69 V HN 0.684 nan 8.190 nan 0.000 0.426 70 P HA 0.550 nan 4.420 nan 0.000 0.296 70 P C -1.668 175.227 177.300 -0.674 0.000 1.301 70 P CA -0.478 62.123 63.100 -0.831 0.000 0.862 70 P CB 1.644 33.003 31.700 -0.568 0.000 1.046 71 Y N -0.651 119.531 120.300 -0.197 0.000 2.650 71 Y HA 0.277 4.827 4.550 0.000 0.000 0.331 71 Y C 2.333 178.212 175.900 -0.035 0.000 1.082 71 Y CA -0.433 57.619 58.100 -0.079 0.000 1.171 71 Y CB 0.434 38.897 38.460 0.006 0.000 1.326 71 Y HN 0.188 nan 8.280 nan 0.000 0.513 72 T N -0.192 114.462 114.554 0.166 0.000 2.685 72 T HA -0.260 4.090 4.350 0.000 0.000 0.268 72 T C 0.273 175.026 174.700 0.087 0.000 1.034 72 T CA 1.730 63.876 62.100 0.077 0.000 1.149 72 T CB -0.187 68.708 68.868 0.045 0.000 0.860 72 T HN 0.483 nan 8.240 nan 0.000 0.449 73 Q N -0.692 119.186 119.800 0.130 0.000 2.263 73 Q HA 0.482 4.822 4.340 0.000 0.000 0.266 73 Q C -0.729 175.375 176.000 0.174 0.000 1.002 73 Q CA -0.150 55.724 55.803 0.118 0.000 0.790 73 Q CB 1.592 30.377 28.738 0.078 0.000 1.272 73 Q HN 0.454 nan 8.270 nan 0.000 0.435 74 G N 2.757 111.674 108.800 0.195 0.000 2.587 74 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 74 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 74 G C -1.640 173.442 174.900 0.304 0.000 1.236 74 G CA -0.329 44.934 45.100 0.272 0.000 0.820 74 G HN 0.758 nan 8.290 nan 0.000 0.645 75 K N -0.665 119.879 120.400 0.240 0.000 2.597 75 K HA 0.748 5.068 4.320 0.000 0.000 0.282 75 K C -0.818 175.785 176.600 0.004 0.000 0.975 75 K CA -1.029 55.259 56.287 0.001 0.000 0.867 75 K CB 1.723 34.215 32.500 -0.015 0.000 1.465 75 K HN 1.671 nan 8.250 nan 0.000 0.417 76 W N 0.273 121.479 121.300 -0.156 0.000 3.074 76 W HA 0.567 5.227 4.660 -0.000 0.000 0.332 76 W C -1.536 174.984 176.519 0.001 0.000 1.253 76 W CA -0.662 56.593 57.345 -0.151 0.000 1.180 76 W CB 1.189 30.370 29.460 -0.466 0.000 1.445 76 W HN 0.598 nan 8.180 nan 0.000 0.573 77 E N 0.506 121.026 120.200 0.534 0.000 2.238 77 E HA 0.653 5.003 4.350 0.000 0.000 0.267 77 E C -0.290 176.581 176.600 0.452 0.000 0.887 77 E CA -0.611 56.064 56.400 0.457 0.000 0.769 77 E CB 2.767 32.621 29.700 0.256 0.000 1.187 77 E HN 0.694 nan 8.360 nan 0.000 0.416 78 G N 1.461 110.510 108.800 0.415 0.000 2.749 78 G HA2 0.425 4.385 3.960 0.000 0.000 0.300 78 G HA3 0.425 4.385 3.960 0.000 0.000 0.300 78 G C -1.340 173.670 174.900 0.184 0.000 1.352 78 G CA -0.633 44.610 45.100 0.238 0.000 0.789 78 G HN 0.396 nan 8.290 nan 0.000 0.509 79 E N 0.088 120.364 120.200 0.127 0.000 2.191 79 E HA 0.429 4.779 4.350 0.000 0.000 0.263 79 E C -0.539 176.144 176.600 0.138 0.000 0.881 79 E CA -0.508 55.965 56.400 0.121 0.000 0.757 79 E CB 2.595 32.352 29.700 0.096 0.000 1.147 79 E HN 0.248 nan 8.360 nan 0.000 0.414 80 L N 2.084 123.390 121.223 0.138 0.000 2.436 80 L HA 0.600 4.940 4.340 0.000 0.000 0.265 80 L C 0.740 177.697 176.870 0.145 0.000 1.168 80 L CA 0.143 55.065 54.840 0.137 0.000 0.815 80 L CB 0.787 42.916 42.059 0.116 0.000 1.109 80 L HN 0.729 nan 8.230 nan 0.000 0.462 81 G N 0.140 109.030 108.800 0.149 0.000 2.495 81 G HA2 0.536 4.496 3.960 0.000 0.000 0.294 81 G HA3 0.536 4.496 3.960 0.000 0.000 0.294 81 G C -1.273 173.693 174.900 0.111 0.000 1.397 81 G CA -0.032 45.135 45.100 0.112 0.000 0.790 81 G HN 0.612 nan 8.290 nan 0.000 0.486 82 T N -2.051 112.533 114.554 0.049 0.000 2.901 82 T HA 0.805 5.155 4.350 0.000 0.000 0.293 82 T C -1.450 173.331 174.700 0.137 0.000 1.084 82 T CA -0.589 61.568 62.100 0.095 0.000 1.008 82 T CB 2.940 71.839 68.868 0.052 0.000 1.170 82 T HN 0.731 nan 8.240 nan 0.000 0.509 83 D N -0.383 120.113 120.400 0.160 0.000 2.710 83 D HA 0.302 4.942 4.640 0.000 0.000 0.276 83 D C -1.082 175.305 176.300 0.146 0.000 1.267 83 D CA -0.617 53.492 54.000 0.182 0.000 0.772 83 D CB 1.653 42.624 40.800 0.285 0.000 1.299 83 D HN 0.692 nan 8.370 nan 0.000 0.421 84 L N 0.951 122.251 121.223 0.128 0.000 2.371 84 L HA 0.552 4.892 4.340 0.000 0.000 0.272 84 L C -0.109 176.837 176.870 0.127 0.000 1.124 84 L CA -0.596 54.308 54.840 0.108 0.000 0.816 84 L CB 1.201 43.307 42.059 0.079 0.000 1.129 84 L HN 0.102 nan 8.230 nan 0.000 0.448 85 V N 1.885 121.890 119.914 0.152 0.000 2.789 85 V HA 0.542 4.662 4.120 0.000 0.000 0.311 85 V C -0.337 175.842 176.094 0.142 0.000 1.073 85 V CA -0.444 61.967 62.300 0.184 0.000 0.921 85 V CB 2.220 34.248 31.823 0.341 0.000 1.009 85 V HN 0.841 nan 8.190 nan 0.000 0.426 86 S N 3.353 119.111 115.700 0.098 0.000 2.627 86 S HA 0.753 5.223 4.470 0.000 0.000 0.283 86 S C -0.910 173.716 174.600 0.042 0.000 1.127 86 S CA -0.563 57.676 58.200 0.065 0.000 0.863 86 S CB 1.942 65.162 63.200 0.033 0.000 1.121 86 S HN 0.554 nan 8.310 nan 0.000 0.479 87 I N 2.598 123.186 120.570 0.031 0.000 2.466 87 I HA 0.277 4.447 4.170 0.000 0.000 0.279 87 I C -2.084 174.021 176.117 -0.021 0.000 1.033 87 I CA -2.164 59.145 61.300 0.015 0.000 1.123 87 I CB 1.913 39.935 38.000 0.036 0.000 1.237 87 I HN 0.380 nan 8.210 nan 0.000 0.460 88 P HA -0.190 nan 4.420 nan 0.000 0.216 88 P C 0.534 177.603 177.300 -0.384 0.000 1.154 88 P CA 1.603 64.559 63.100 -0.240 0.000 0.865 88 P CB 0.055 31.575 31.700 -0.299 0.000 0.789 89 H N -1.244 117.847 119.070 0.035 0.000 2.499 89 H HA 0.525 5.081 4.556 0.000 0.000 0.262 89 H C 0.943 176.296 175.328 0.041 0.000 1.363 89 H CA 0.052 56.122 56.048 0.036 0.000 1.072 89 H CB -0.083 29.699 29.762 0.033 0.000 1.602 89 H HN 0.119 nan 8.280 nan 0.000 0.526 90 G N 0.882 109.730 108.800 0.080 0.000 3.058 90 G HA2 0.316 4.276 3.960 0.000 0.000 0.282 90 G HA3 0.316 4.276 3.960 0.000 0.000 0.282 90 G C -2.643 172.297 174.900 0.066 0.000 1.248 90 G CA -1.140 44.013 45.100 0.087 0.000 0.822 90 G HN -0.042 nan 8.290 nan 0.000 0.579 91 P HA 0.139 nan 4.420 nan 0.000 0.272 91 P C -0.823 176.492 177.300 0.025 0.000 1.230 91 P CA -0.265 62.863 63.100 0.047 0.000 0.788 91 P CB 0.844 32.569 31.700 0.041 0.000 0.949 92 N N 1.236 119.947 118.700 0.019 0.000 2.968 92 N HA 0.272 5.012 4.740 0.000 0.000 0.271 92 N C -0.603 174.906 175.510 -0.002 0.000 1.174 92 N CA -0.234 52.819 53.050 0.007 0.000 1.096 92 N CB -0.867 37.626 38.487 0.009 0.000 1.403 92 N HN 0.232 nan 8.380 nan 0.000 0.522 93 V N -1.232 118.679 119.914 -0.006 0.000 3.206 93 V HA 0.727 4.847 4.120 0.000 0.000 0.305 93 V C -0.282 175.804 176.094 -0.013 0.000 1.257 93 V CA -0.822 61.464 62.300 -0.023 0.000 1.057 93 V CB 1.835 33.628 31.823 -0.050 0.000 1.075 93 V HN 0.150 nan 8.190 nan 0.000 0.443 94 T N 1.772 116.312 114.554 -0.023 0.000 2.881 94 T HA 0.771 5.121 4.350 0.000 0.000 0.290 94 T C -0.668 174.016 174.700 -0.027 0.000 1.000 94 T CA -0.266 61.833 62.100 -0.003 0.000 0.978 94 T CB 1.455 70.326 68.868 0.005 0.000 0.997 94 T HN 1.733 nan 8.240 nan 0.000 0.443 95 V N 1.380 121.287 119.914 -0.011 0.000 2.789 95 V HA 0.738 4.858 4.120 0.000 0.000 0.311 95 V C -0.487 175.612 176.094 0.009 0.000 1.073 95 V CA -1.451 60.816 62.300 -0.055 0.000 0.921 95 V CB 1.931 33.643 31.823 -0.185 0.000 1.009 95 V HN 0.847 nan 8.190 nan 0.000 0.426 96 R N 2.814 123.313 120.500 -0.003 0.000 2.234 96 R HA 0.778 5.118 4.340 0.000 0.000 0.324 96 R C -0.177 176.157 176.300 0.056 0.000 1.054 96 R CA 0.469 56.595 56.100 0.042 0.000 0.912 96 R CB 0.808 31.122 30.300 0.024 0.000 1.030 96 R HN 1.259 nan 8.270 nan 0.000 0.455 97 A N 4.190 127.097 122.820 0.145 0.000 2.423 97 A HA 0.433 4.753 4.320 0.000 0.000 0.304 97 A C -0.988 176.735 177.584 0.232 0.000 1.104 97 A CA -1.065 51.097 52.037 0.209 0.000 0.757 97 A CB 1.265 20.519 19.000 0.423 0.000 1.313 97 A HN 0.778 nan 8.150 nan 0.000 0.423 98 N N 0.400 119.235 118.700 0.226 0.000 2.492 98 N HA 0.396 5.136 4.740 0.000 0.000 0.260 98 N C -0.888 174.760 175.510 0.230 0.000 1.215 98 N CA 0.660 53.826 53.050 0.194 0.000 0.923 98 N CB 0.612 39.203 38.487 0.173 0.000 1.092 98 N HN 0.518 nan 8.380 nan 0.000 0.448 99 I N 0.818 121.460 120.570 0.120 0.000 2.571 99 I HA 0.299 4.469 4.170 0.000 0.000 0.289 99 I C -0.475 175.636 176.117 -0.011 0.000 1.115 99 I CA -0.966 60.297 61.300 -0.062 0.000 1.045 99 I CB 1.969 39.854 38.000 -0.192 0.000 1.238 99 I HN 0.361 nan 8.210 nan 0.000 0.424 100 A N 4.794 127.559 122.820 -0.092 0.000 2.276 100 A HA 0.793 5.113 4.320 0.000 0.000 0.300 100 A C 0.158 177.642 177.584 -0.167 0.000 1.235 100 A CA -0.426 51.575 52.037 -0.060 0.000 0.867 100 A CB 0.743 19.727 19.000 -0.027 0.000 1.137 100 A HN 0.808 nan 8.150 nan 0.000 0.527 101 A N 3.868 126.677 122.820 -0.019 0.000 2.343 101 A HA 0.542 4.862 4.320 0.000 0.000 0.305 101 A C 0.060 177.603 177.584 -0.068 0.000 1.308 101 A CA -0.345 51.694 52.037 0.003 0.000 0.949 101 A CB -0.432 18.599 19.000 0.051 0.000 1.148 101 A HN 0.768 nan 8.150 nan 0.000 0.545 102 I N 3.463 123.941 120.570 -0.153 0.000 2.505 102 I HA 0.035 4.205 4.170 0.000 0.000 0.287 102 I C 1.594 177.720 176.117 0.014 0.000 1.104 102 I CA 0.376 61.604 61.300 -0.120 0.000 1.387 102 I CB 0.985 38.867 38.000 -0.197 0.000 1.404 102 I HN 0.852 nan 8.210 nan 0.000 0.528 103 T N 1.288 115.877 114.554 0.058 0.000 3.000 103 T HA 0.250 4.600 4.350 0.000 0.000 0.248 103 T C 0.567 175.319 174.700 0.086 0.000 1.034 103 T CA -0.008 62.118 62.100 0.044 0.000 1.060 103 T CB 0.467 69.357 68.868 0.036 0.000 0.983 103 T HN 0.412 nan 8.240 nan 0.000 0.482 104 E N 1.443 121.731 120.200 0.146 0.000 2.331 104 E HA 0.607 4.957 4.350 0.000 0.000 0.275 104 E C -1.194 175.544 176.600 0.230 0.000 0.895 104 E CA -0.426 56.074 56.400 0.166 0.000 0.753 104 E CB 2.472 32.249 29.700 0.128 0.000 1.216 104 E HN 0.459 nan 8.360 nan 0.000 0.434 105 S N 0.912 116.758 115.700 0.243 0.000 2.596 105 S HA 0.707 5.177 4.470 0.000 0.000 0.270 105 S C -1.479 173.265 174.600 0.239 0.000 1.155 105 S CA -0.934 57.419 58.200 0.254 0.000 0.827 105 S CB 2.590 65.939 63.200 0.249 0.000 1.130 105 S HN 0.340 nan 8.310 nan 0.000 0.467 106 D N 0.022 120.564 120.400 0.236 0.000 2.764 106 D HA 0.376 5.016 4.640 0.000 0.000 0.227 106 D C -0.995 175.443 176.300 0.231 0.000 1.347 106 D CA -0.402 53.723 54.000 0.208 0.000 0.953 106 D CB 0.866 41.763 40.800 0.160 0.000 1.476 106 D HN 0.746 nan 8.370 nan 0.000 0.585 107 K N 2.075 122.611 120.400 0.228 0.000 3.069 107 K HA -0.257 4.063 4.320 0.000 0.000 0.267 107 K C 0.043 176.786 176.600 0.239 0.000 1.082 107 K CA 0.735 57.150 56.287 0.214 0.000 0.782 107 K CB -1.377 31.223 32.500 0.166 0.000 1.230 107 K HN 0.436 nan 8.250 nan 0.000 0.488 108 F N 0.183 120.170 119.950 0.061 0.000 2.387 108 F HA 0.283 4.810 4.527 0.000 0.000 0.278 108 F C 0.686 176.446 175.800 -0.067 0.000 1.010 108 F CA -0.037 57.937 58.000 -0.043 0.000 1.236 108 F CB 0.273 39.167 39.000 -0.176 0.000 1.137 108 F HN -0.062 nan 8.300 nan 0.000 0.604 109 F N 1.934 121.845 119.950 -0.065 0.000 2.459 109 F HA 0.292 4.819 4.527 -0.000 0.000 0.346 109 F C 0.019 175.700 175.800 -0.199 0.000 1.128 109 F CA -0.041 57.709 58.000 -0.415 0.000 1.268 109 F CB 0.313 39.084 39.000 -0.381 0.000 1.161 109 F HN -0.246 nan 8.300 nan 0.000 0.583 110 I N 2.125 122.473 120.570 -0.369 0.000 2.436 110 I HA 0.143 4.314 4.170 0.000 0.000 0.289 110 I C -0.206 175.515 176.117 -0.661 0.000 1.010 110 I CA -0.650 60.411 61.300 -0.399 0.000 1.098 110 I CB 1.599 39.393 38.000 -0.344 0.000 1.266 110 I HN 0.587 nan 8.210 nan 0.000 0.434 111 N N 4.508 122.524 118.700 -1.139 0.000 2.440 111 N HA 0.085 4.825 4.740 0.000 0.000 0.265 111 N C 1.057 176.230 175.510 -0.562 0.000 1.239 111 N CA 1.126 53.483 53.050 -1.154 0.000 0.909 111 N CB 0.507 38.132 38.487 -1.436 0.000 1.066 111 N HN 0.998 nan 8.380 nan 0.000 0.474 112 G N 1.648 110.200 108.800 -0.413 0.000 2.176 112 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 112 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 112 G C 0.923 175.696 174.900 -0.212 0.000 0.979 112 G CA 0.566 45.523 45.100 -0.239 0.000 0.641 112 G HN 0.752 nan 8.290 nan 0.000 0.530 113 S N 0.217 115.712 115.700 -0.342 0.000 2.447 113 S HA -0.002 4.468 4.470 0.000 0.000 0.233 113 S C 1.395 175.845 174.600 -0.249 0.000 1.006 113 S CA 1.392 59.416 58.200 -0.293 0.000 0.957 113 S CB -0.229 62.602 63.200 -0.616 0.000 0.773 113 S HN 1.596 nan 8.310 nan 0.000 0.507 114 N N 0.491 118.985 118.700 -0.345 0.000 2.828 114 N HA -0.120 4.620 4.740 0.000 0.000 0.248 114 N C -0.403 174.791 175.510 -0.527 0.000 1.044 114 N CA 1.497 54.355 53.050 -0.319 0.000 0.851 114 N CB -1.805 36.582 38.487 -0.167 0.000 1.136 114 N HN 0.889 nan 8.380 nan 0.000 0.572 115 W N -0.680 120.329 121.300 -0.485 0.000 2.639 115 W HA 0.686 5.346 4.660 0.000 0.000 0.347 115 W C 0.168 176.592 176.519 -0.158 0.000 1.067 115 W CA -0.642 56.460 57.345 -0.406 0.000 1.218 115 W CB 0.519 29.799 29.460 -0.300 0.000 1.393 115 W HN -0.045 nan 8.180 nan 0.000 0.557 116 E N 1.176 121.535 120.200 0.265 0.000 2.630 116 E HA 0.353 4.703 4.350 0.000 0.000 0.218 116 E C 0.529 177.395 176.600 0.444 0.000 0.977 116 E CA -0.027 56.487 56.400 0.191 0.000 1.038 116 E CB 1.437 31.152 29.700 0.024 0.000 1.051 116 E HN 0.636 nan 8.360 nan 0.000 0.487 117 G N 0.193 109.324 108.800 0.552 0.000 2.606 117 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 117 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 117 G C -1.798 173.273 174.900 0.285 0.000 1.360 117 G CA -0.695 44.649 45.100 0.406 0.000 0.783 117 G HN 0.065 nan 8.290 nan 0.000 0.484 118 I N -0.285 120.425 120.570 0.234 0.000 2.619 118 I HA 0.639 4.809 4.170 0.000 0.000 0.292 118 I C -1.642 174.608 176.117 0.222 0.000 1.100 118 I CA -1.196 60.180 61.300 0.127 0.000 1.043 118 I CB 2.100 40.244 38.000 0.240 0.000 1.239 118 I HN 0.471 nan 8.210 nan 0.000 0.420 119 L N 7.957 129.200 121.223 0.034 0.000 2.283 119 L HA 0.644 4.984 4.340 0.000 0.000 0.281 119 L C -0.013 176.825 176.870 -0.053 0.000 1.033 119 L CA -0.040 54.748 54.840 -0.086 0.000 0.848 119 L CB 0.941 42.773 42.059 -0.378 0.000 1.226 119 L HN 0.628 nan 8.230 nan 0.000 0.429 120 G N 5.299 114.142 108.800 0.071 0.000 2.365 120 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 120 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 120 G C 0.430 175.341 174.900 0.018 0.000 1.128 120 G CA -0.395 44.753 45.100 0.080 0.000 0.971 120 G HN 0.744 nan 8.290 nan 0.000 0.422 121 L N 1.995 123.190 121.223 -0.046 0.000 2.607 121 L HA 0.255 4.595 4.340 0.000 0.000 0.228 121 L C 1.855 178.735 176.870 0.018 0.000 1.123 121 L CA -0.146 54.635 54.840 -0.099 0.000 0.890 121 L CB -0.070 41.752 42.059 -0.396 0.000 1.103 121 L HN 0.590 nan 8.230 nan 0.000 0.468 122 A N -0.971 121.840 122.820 -0.015 0.000 2.388 122 A HA 0.432 4.752 4.320 0.000 0.000 0.280 122 A C -0.655 176.735 177.584 -0.323 0.000 1.377 122 A CA -0.194 51.686 52.037 -0.261 0.000 0.863 122 A CB 0.048 18.952 19.000 -0.160 0.000 1.416 122 A HN 0.086 nan 8.150 nan 0.000 0.517 123 Y N -1.722 118.491 120.300 -0.145 0.000 2.326 123 Y HA 0.422 4.972 4.550 0.000 0.000 0.324 123 Y C 1.651 177.541 175.900 -0.017 0.000 1.291 123 Y CA 0.232 58.305 58.100 -0.045 0.000 1.348 123 Y CB 0.870 39.305 38.460 -0.041 0.000 1.294 123 Y HN 0.650 nan 8.280 nan 0.000 0.525 124 A N 0.633 123.579 122.820 0.210 0.000 1.978 124 A HA -0.241 4.079 4.320 0.000 0.000 0.220 124 A C 1.992 179.629 177.584 0.088 0.000 1.170 124 A CA 1.886 53.996 52.037 0.122 0.000 0.636 124 A CB -0.823 18.246 19.000 0.115 0.000 0.810 124 A HN 0.965 nan 8.150 nan 0.000 0.448 125 E N 0.277 120.541 120.200 0.108 0.000 2.171 125 E HA -0.202 4.148 4.350 0.000 0.000 0.197 125 E C 1.515 178.148 176.600 0.055 0.000 0.997 125 E CA 1.617 58.065 56.400 0.081 0.000 0.810 125 E CB -0.297 29.468 29.700 0.108 0.000 0.738 125 E HN 0.840 nan 8.360 nan 0.000 0.467 126 I N -2.619 117.950 120.570 -0.002 0.000 3.941 126 I HA 0.414 4.584 4.170 0.000 0.000 0.335 126 I C 0.484 176.543 176.117 -0.097 0.000 1.402 126 I CA -0.584 60.654 61.300 -0.105 0.000 1.112 126 I CB 0.410 38.186 38.000 -0.374 0.000 1.043 126 I HN -0.065 nan 8.210 nan 0.000 0.395 127 A N 1.998 124.799 122.820 -0.032 0.000 2.407 127 A HA 0.580 4.900 4.320 0.000 0.000 0.248 127 A C 0.118 177.683 177.584 -0.030 0.000 1.082 127 A CA -0.308 51.721 52.037 -0.013 0.000 0.785 127 A CB 0.406 19.431 19.000 0.041 0.000 1.020 127 A HN 0.348 nan 8.150 nan 0.000 0.489 128 R N 1.593 122.065 120.500 -0.047 0.000 2.604 128 R HA 0.371 4.711 4.340 0.000 0.000 0.287 128 R C -2.266 174.042 176.300 0.015 0.000 0.970 128 R CA -2.227 53.839 56.100 -0.056 0.000 0.946 128 R CB 0.564 30.765 30.300 -0.165 0.000 1.127 128 R HN 0.398 nan 8.270 nan 0.000 0.473 129 P HA -0.087 nan 4.420 nan 0.000 0.221 129 P C -0.695 176.612 177.300 0.011 0.000 1.150 129 P CA 1.159 64.269 63.100 0.018 0.000 0.800 129 P CB 0.375 32.097 31.700 0.037 0.000 0.787 130 D N -3.932 116.480 120.400 0.019 0.000 2.692 130 D HA 0.093 4.733 4.640 0.000 0.000 0.303 130 D C -0.507 175.809 176.300 0.027 0.000 1.278 130 D CA -0.741 53.269 54.000 0.018 0.000 0.852 130 D CB -0.267 40.545 40.800 0.020 0.000 1.375 130 D HN -0.250 nan 8.370 nan 0.000 0.453 131 D N -0.979 119.437 120.400 0.027 0.000 2.392 131 D HA -0.094 4.546 4.640 0.000 0.000 0.228 131 D C 1.188 177.514 176.300 0.043 0.000 1.003 131 D CA 0.786 54.809 54.000 0.038 0.000 0.917 131 D CB -0.228 40.593 40.800 0.035 0.000 0.890 131 D HN 0.281 nan 8.370 nan 0.000 0.532 132 S N -0.783 114.941 115.700 0.039 0.000 2.548 132 S HA 0.058 4.528 4.470 0.000 0.000 0.215 132 S C 0.658 175.288 174.600 0.050 0.000 0.976 132 S CA -0.724 57.500 58.200 0.040 0.000 0.908 132 S CB -0.350 62.869 63.200 0.032 0.000 0.781 132 S HN 0.231 nan 8.310 nan 0.000 0.519 133 L N 3.432 124.690 121.223 0.058 0.000 2.334 133 L HA 0.387 4.727 4.340 0.000 0.000 0.286 133 L C 0.184 177.106 176.870 0.086 0.000 1.108 133 L CA -0.207 54.677 54.840 0.074 0.000 0.875 133 L CB 0.146 42.256 42.059 0.085 0.000 1.246 133 L HN 0.296 nan 8.230 nan 0.000 0.439 134 E N 6.484 126.733 120.200 0.081 0.000 2.480 134 E HA 0.075 4.425 4.350 0.000 0.000 0.258 134 E C -2.160 174.508 176.600 0.113 0.000 0.984 134 E CA -1.288 55.162 56.400 0.084 0.000 0.930 134 E CB 0.557 30.292 29.700 0.059 0.000 0.936 134 E HN 0.446 nan 8.360 nan 0.000 0.466 135 P HA -0.012 nan 4.420 nan 0.000 0.274 135 P C -0.101 177.303 177.300 0.174 0.000 1.246 135 P CA -0.242 62.957 63.100 0.164 0.000 0.795 135 P CB 0.386 32.170 31.700 0.140 0.000 1.006 136 F N 1.320 121.303 119.950 0.054 0.000 2.095 136 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 136 F C 1.982 177.761 175.800 -0.035 0.000 1.104 136 F CA 1.536 59.522 58.000 -0.024 0.000 1.232 136 F CB -0.671 38.217 39.000 -0.187 0.000 0.987 136 F HN 0.184 nan 8.300 nan 0.000 0.475 137 F N 1.397 121.339 119.950 -0.012 0.000 2.216 137 F HA -0.173 4.354 4.527 0.000 0.000 0.300 137 F C 1.981 177.694 175.800 -0.145 0.000 1.085 137 F CA 2.157 60.082 58.000 -0.125 0.000 1.326 137 F CB -0.711 38.292 39.000 0.004 0.000 1.027 137 F HN 0.036 nan 8.300 nan 0.000 0.497 138 D N -1.110 119.312 120.400 0.037 0.000 2.117 138 D HA -0.167 4.473 4.640 0.000 0.000 0.197 138 D C 2.388 178.611 176.300 -0.129 0.000 0.987 138 D CA 1.669 55.675 54.000 0.011 0.000 0.829 138 D CB -0.162 40.685 40.800 0.079 0.000 0.961 138 D HN 0.137 nan 8.370 nan 0.000 0.460 139 S N 0.226 115.809 115.700 -0.194 0.000 2.356 139 S HA -0.138 4.332 4.470 0.000 0.000 0.223 139 S C 1.791 176.172 174.600 -0.366 0.000 1.032 139 S CA 0.411 58.470 58.200 -0.235 0.000 1.005 139 S CB -0.325 62.742 63.200 -0.221 0.000 0.867 139 S HN 0.184 nan 8.310 nan 0.000 0.449 140 L N 2.077 122.921 121.223 -0.632 0.000 1.990 140 L HA -0.094 4.246 4.340 0.000 0.000 0.213 140 L C 2.214 178.808 176.870 -0.460 0.000 1.072 140 L CA 1.751 56.185 54.840 -0.675 0.000 0.755 140 L CB -0.847 40.602 42.059 -1.016 0.000 0.889 140 L HN 0.147 nan 8.230 nan 0.000 0.432 141 V N -0.239 119.409 119.914 -0.443 0.000 2.343 141 V HA -0.282 3.838 4.120 0.000 0.000 0.247 141 V C 2.622 178.635 176.094 -0.136 0.000 1.051 141 V CA 2.034 64.189 62.300 -0.240 0.000 1.036 141 V CB -0.684 31.064 31.823 -0.124 0.000 0.654 141 V HN 0.470 nan 8.190 nan 0.000 0.451 142 K N -0.326 119.996 120.400 -0.130 0.000 2.148 142 K HA -0.150 4.170 4.320 0.000 0.000 0.204 142 K C 2.000 178.538 176.600 -0.102 0.000 1.050 142 K CA 1.299 57.536 56.287 -0.083 0.000 0.942 142 K CB -0.110 32.352 32.500 -0.064 0.000 0.724 142 K HN 0.539 nan 8.250 nan 0.000 0.446 143 Q N 0.122 119.833 119.800 -0.148 0.000 2.319 143 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 143 Q C 0.437 176.324 176.000 -0.190 0.000 0.896 143 Q CA 0.383 56.096 55.803 -0.150 0.000 0.942 143 Q CB 0.934 29.584 28.738 -0.146 0.000 1.083 143 Q HN 0.289 nan 8.270 nan 0.000 0.510 144 T N -4.580 109.851 114.554 -0.205 0.000 2.804 144 T HA 0.280 4.630 4.350 0.000 0.000 0.290 144 T C -0.092 174.500 174.700 -0.180 0.000 1.099 144 T CA -0.773 61.184 62.100 -0.238 0.000 1.011 144 T CB 0.926 69.687 68.868 -0.177 0.000 1.291 144 T HN 0.110 nan 8.240 nan 0.000 0.523 145 H N -0.992 118.048 119.070 -0.049 0.000 2.517 145 H HA 0.445 5.002 4.556 0.000 0.000 0.282 145 H C 0.250 175.564 175.328 -0.023 0.000 1.023 145 H CA -0.525 55.505 56.048 -0.029 0.000 1.169 145 H CB 0.360 30.113 29.762 -0.014 0.000 1.454 145 H HN 0.227 nan 8.280 nan 0.000 0.556 146 V N 3.399 123.341 119.914 0.046 0.000 2.540 146 V HA -0.021 4.099 4.120 0.000 0.000 0.297 146 V C -1.747 174.379 176.094 0.052 0.000 1.024 146 V CA -1.208 61.108 62.300 0.028 0.000 1.105 146 V CB 0.487 32.275 31.823 -0.058 0.000 0.938 146 V HN 0.192 nan 8.190 nan 0.000 0.482 147 P HA 0.033 nan 4.420 nan 0.000 0.268 147 P C -0.055 177.370 177.300 0.209 0.000 1.208 147 P CA -0.192 62.985 63.100 0.129 0.000 0.777 147 P CB 0.300 32.076 31.700 0.126 0.000 0.875 148 N N 2.437 121.272 118.700 0.225 0.000 3.178 148 N HA 0.218 4.958 4.740 0.000 0.000 0.300 148 N C -0.939 174.796 175.510 0.376 0.000 1.242 148 N CA 0.191 53.465 53.050 0.374 0.000 1.192 148 N CB -1.193 37.455 38.487 0.268 0.000 1.463 148 N HN 0.334 nan 8.380 nan 0.000 0.539 149 L N 1.139 122.627 121.223 0.440 0.000 2.724 149 L HA 0.621 4.961 4.340 0.000 0.000 0.258 149 L C -1.890 175.135 176.870 0.258 0.000 0.967 149 L CA -0.913 54.038 54.840 0.185 0.000 0.891 149 L CB 1.091 43.209 42.059 0.098 0.000 1.456 149 L HN 0.119 nan 8.230 nan 0.000 0.416 150 F N 0.935 120.854 119.950 -0.053 0.000 2.645 150 F HA 0.906 5.433 4.527 0.000 0.000 0.310 150 F C -1.102 174.676 175.800 -0.038 0.000 1.102 150 F CA -0.345 57.630 58.000 -0.041 0.000 0.952 150 F CB 1.642 40.526 39.000 -0.192 0.000 1.326 150 F HN 0.528 nan 8.300 nan 0.000 0.456 151 S N 1.755 117.543 115.700 0.145 0.000 2.570 151 S HA 0.881 5.351 4.470 0.000 0.000 0.286 151 S C -1.585 173.097 174.600 0.137 0.000 1.099 151 S CA -0.836 57.322 58.200 -0.070 0.000 0.913 151 S CB 1.974 64.988 63.200 -0.310 0.000 1.085 151 S HN 0.875 nan 8.310 nan 0.000 0.480 152 L N 1.550 122.806 121.223 0.055 0.000 2.410 152 L HA 0.587 4.927 4.340 0.000 0.000 0.270 152 L C -0.575 176.400 176.870 0.176 0.000 0.983 152 L CA -0.421 54.506 54.840 0.146 0.000 0.822 152 L CB 2.207 44.354 42.059 0.148 0.000 1.285 152 L HN 0.791 nan 8.230 nan 0.000 0.409 153 Q N 4.489 124.399 119.800 0.184 0.000 2.394 153 Q HA 0.479 4.819 4.340 0.000 0.000 0.261 153 Q C -1.693 174.265 176.000 -0.069 0.000 1.023 153 Q CA -0.514 55.375 55.803 0.143 0.000 0.720 153 Q CB 1.349 30.165 28.738 0.131 0.000 1.241 153 Q HN 0.614 nan 8.270 nan 0.000 0.483 154 L N 3.049 124.158 121.223 -0.189 0.000 2.276 154 L HA 0.478 4.818 4.340 0.000 0.000 0.286 154 L C -0.569 176.106 176.870 -0.325 0.000 1.061 154 L CA -0.788 53.727 54.840 -0.542 0.000 0.807 154 L CB 1.283 42.896 42.059 -0.744 0.000 1.177 154 L HN 0.660 nan 8.230 nan 0.000 0.429 155 c N 3.112 121.563 118.600 -0.248 0.000 2.264 155 c HA 0.517 5.087 4.570 0.000 0.000 0.322 155 c C 0.985 175.112 174.090 0.061 0.000 1.210 155 c CA -0.918 55.381 56.329 -0.050 0.000 1.539 155 c CB 0.336 42.831 42.510 -0.025 0.000 2.167 155 c HN 0.929 nan 8.230 nan 0.000 0.463 156 G N 1.788 110.610 108.800 0.036 0.000 2.415 156 G HA2 0.465 4.425 3.960 0.000 0.000 0.269 156 G HA3 0.465 4.425 3.960 0.000 0.000 0.269 156 G C 0.762 175.608 174.900 -0.091 0.000 1.209 156 G CA 0.253 45.371 45.100 0.030 0.000 0.835 156 G HN 0.964 nan 8.290 nan 0.000 0.534 157 A N 0.832 123.519 122.820 -0.222 0.000 2.016 157 A HA 0.427 4.747 4.320 0.000 0.000 0.217 157 A C 2.157 179.455 177.584 -0.476 0.000 1.162 157 A CA 1.639 53.379 52.037 -0.495 0.000 0.662 157 A CB -0.455 17.962 19.000 -0.972 0.000 0.812 157 A HN 2.277 nan 8.150 nan 0.000 0.450 158 G N -2.275 106.369 108.800 -0.261 0.000 2.195 158 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 158 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 158 G C 0.138 175.139 174.900 0.169 0.000 0.984 158 G CA 0.444 45.538 45.100 -0.009 0.000 0.633 158 G HN 1.423 nan 8.290 nan 0.000 0.525 159 F N -1.106 118.894 119.950 0.083 0.000 2.662 159 F HA 0.827 5.354 4.527 0.000 0.000 0.312 159 F C -2.635 173.179 175.800 0.024 0.000 1.113 159 F CA -2.772 55.265 58.000 0.061 0.000 0.951 159 F CB 0.604 39.633 39.000 0.048 0.000 1.344 159 F HN -0.016 nan 8.300 nan 0.000 0.462 160 P HA 0.295 nan 4.420 nan 0.000 0.271 160 P C -1.142 176.251 177.300 0.155 0.000 1.216 160 P CA 0.009 63.160 63.100 0.085 0.000 0.776 160 P CB 1.455 33.185 31.700 0.050 0.000 0.881 161 L N 3.200 124.451 121.223 0.047 0.000 2.307 161 L HA 0.384 4.724 4.340 0.000 0.000 0.284 161 L C 1.219 178.119 176.870 0.050 0.000 1.023 161 L CA -0.840 54.042 54.840 0.071 0.000 0.810 161 L CB 1.219 43.273 42.059 -0.008 0.000 1.231 161 L HN 0.470 nan 8.230 nan 0.000 0.423 162 N N 1.255 119.993 118.700 0.064 0.000 2.483 162 N HA 0.049 4.789 4.740 0.000 0.000 0.269 162 N C 0.604 176.129 175.510 0.026 0.000 1.209 162 N CA -0.723 52.348 53.050 0.036 0.000 0.969 162 N CB 1.034 39.542 38.487 0.034 0.000 1.173 162 N HN 0.571 nan 8.380 nan 0.000 0.475 163 Q N 0.903 120.711 119.800 0.014 0.000 2.224 163 Q HA -0.300 4.040 4.340 0.000 0.000 0.213 163 Q C 1.682 177.696 176.000 0.023 0.000 0.998 163 Q CA 2.891 58.702 55.803 0.013 0.000 0.895 163 Q CB -0.339 28.402 28.738 0.006 0.000 0.926 163 Q HN 0.819 nan 8.270 nan 0.000 0.417 164 S N -1.723 113.991 115.700 0.023 0.000 2.478 164 S HA 0.026 4.496 4.470 0.000 0.000 0.222 164 S C 1.659 176.279 174.600 0.033 0.000 1.008 164 S CA 0.594 58.808 58.200 0.024 0.000 0.928 164 S CB -0.073 63.138 63.200 0.018 0.000 0.781 164 S HN 0.469 nan 8.310 nan 0.000 0.518 165 E N 1.007 121.233 120.200 0.042 0.000 2.112 165 E HA -0.001 4.349 4.350 0.000 0.000 0.190 165 E C 1.846 178.471 176.600 0.042 0.000 0.979 165 E CA 0.920 57.353 56.400 0.056 0.000 0.814 165 E CB -0.123 29.633 29.700 0.093 0.000 0.762 165 E HN 0.395 nan 8.360 nan 0.000 0.460 166 V N 1.201 121.135 119.914 0.033 0.000 2.626 166 V HA -0.215 3.905 4.120 0.000 0.000 0.252 166 V C 2.129 178.248 176.094 0.042 0.000 1.067 166 V CA 1.251 63.563 62.300 0.021 0.000 1.081 166 V CB -0.350 31.485 31.823 0.021 0.000 0.686 166 V HN 0.255 nan 8.190 nan 0.000 0.468 167 L N 0.130 121.387 121.223 0.055 0.000 2.095 167 L HA 0.056 4.396 4.340 0.000 0.000 0.204 167 L C 2.462 179.360 176.870 0.046 0.000 1.080 167 L CA 1.364 56.248 54.840 0.073 0.000 0.759 167 L CB -0.517 41.579 42.059 0.061 0.000 0.914 167 L HN 0.317 nan 8.230 nan 0.000 0.439 168 A N -0.728 122.112 122.820 0.033 0.000 2.251 168 A HA 0.093 4.413 4.320 0.000 0.000 0.209 168 A C 1.101 178.695 177.584 0.017 0.000 1.187 168 A CA 0.363 52.413 52.037 0.023 0.000 0.823 168 A CB -0.301 18.713 19.000 0.023 0.000 0.846 168 A HN 0.406 nan 8.150 nan 0.000 0.486 169 S N -1.050 114.659 115.700 0.015 0.000 2.651 169 S HA 0.614 5.084 4.470 0.000 0.000 0.291 169 S C -0.394 174.198 174.600 -0.014 0.000 1.141 169 S CA -0.675 57.530 58.200 0.009 0.000 1.027 169 S CB 1.581 64.792 63.200 0.018 0.000 1.043 169 S HN 0.108 nan 8.310 nan 0.000 0.530 170 V N 2.316 122.221 119.914 -0.014 0.000 2.408 170 V HA 0.448 4.569 4.120 0.000 0.000 0.267 170 V C 1.399 177.491 176.094 -0.004 0.000 1.047 170 V CA 0.145 62.429 62.300 -0.026 0.000 0.937 170 V CB 0.691 32.498 31.823 -0.027 0.000 0.999 170 V HN 1.188 nan 8.190 nan 0.000 0.472 171 G N 3.039 111.843 108.800 0.008 0.000 2.880 171 G HA2 0.523 4.483 3.960 0.000 0.000 0.209 171 G HA3 0.523 4.483 3.960 0.000 0.000 0.209 171 G C 0.595 175.552 174.900 0.095 0.000 1.157 171 G CA 0.653 45.837 45.100 0.139 0.000 0.779 171 G HN 1.252 nan 8.290 nan 0.000 0.539 172 G N -1.230 107.569 108.800 -0.001 0.000 2.320 172 G HA2 0.377 4.337 3.960 0.000 0.000 0.274 172 G HA3 0.377 4.337 3.960 0.000 0.000 0.274 172 G C -1.225 173.658 174.900 -0.029 0.000 1.324 172 G CA -0.099 44.972 45.100 -0.048 0.000 0.957 172 G HN 0.693 nan 8.290 nan 0.000 0.481 173 S N -0.448 115.247 115.700 -0.008 0.000 2.541 173 S HA 0.709 5.179 4.470 0.000 0.000 0.280 173 S C -0.506 174.141 174.600 0.078 0.000 1.112 173 S CA -0.444 57.778 58.200 0.035 0.000 0.925 173 S CB 1.775 65.007 63.200 0.054 0.000 1.067 173 S HN 0.931 nan 8.310 nan 0.000 0.479 174 M N 4.351 123.999 119.600 0.080 0.000 2.043 174 M HA 0.489 4.969 4.480 0.000 0.000 0.322 174 M C -1.801 174.589 176.300 0.150 0.000 0.962 174 M CA -0.690 54.674 55.300 0.107 0.000 0.927 174 M CB 0.253 32.874 32.600 0.034 0.000 1.466 174 M HN 0.457 nan 8.290 nan 0.000 0.412 175 I N 6.696 127.394 120.570 0.214 0.000 2.297 175 I HA 0.286 4.456 4.170 0.000 0.000 0.291 175 I C -0.255 176.015 176.117 0.255 0.000 1.033 175 I CA -0.438 60.994 61.300 0.219 0.000 1.253 175 I CB 0.483 38.635 38.000 0.254 0.000 1.396 175 I HN 0.726 nan 8.210 nan 0.000 0.476 176 I N 5.337 126.050 120.570 0.238 0.000 2.312 176 I HA 0.400 4.570 4.170 0.000 0.000 0.291 176 I C 1.168 177.453 176.117 0.280 0.000 1.031 176 I CA 0.228 61.715 61.300 0.313 0.000 1.293 176 I CB 1.124 39.282 38.000 0.262 0.000 1.403 176 I HN 0.864 nan 8.210 nan 0.000 0.484 177 G N 3.813 112.824 108.800 0.352 0.000 2.157 177 G HA2 -0.089 3.871 3.960 0.000 0.000 0.248 177 G HA3 -0.089 3.871 3.960 0.000 0.000 0.248 177 G C 0.221 175.238 174.900 0.196 0.000 0.979 177 G CA -0.185 45.072 45.100 0.261 0.000 0.650 177 G HN 1.148 nan 8.290 nan 0.000 0.529 178 G N -1.263 107.655 108.800 0.197 0.000 2.554 178 G HA2 0.657 4.617 3.960 0.000 0.000 0.306 178 G HA3 0.657 4.617 3.960 0.000 0.000 0.306 178 G C -1.535 173.478 174.900 0.188 0.000 1.320 178 G CA -0.483 44.720 45.100 0.171 0.000 0.800 178 G HN 0.763 nan 8.290 nan 0.000 0.481 179 I N 0.997 121.702 120.570 0.224 0.000 2.466 179 I HA 0.316 4.486 4.170 0.000 0.000 0.289 179 I C -1.371 174.982 176.117 0.393 0.000 1.026 179 I CA -0.642 60.850 61.300 0.319 0.000 1.078 179 I CB 2.306 40.459 38.000 0.255 0.000 1.249 179 I HN 0.341 nan 8.210 nan 0.000 0.429 180 D N 5.435 126.077 120.400 0.403 0.000 2.329 180 D HA 0.198 4.838 4.640 0.000 0.000 0.232 180 D C 0.851 177.271 176.300 0.201 0.000 1.088 180 D CA -0.266 53.888 54.000 0.256 0.000 0.835 180 D CB 0.990 41.864 40.800 0.123 0.000 1.078 180 D HN 0.604 nan 8.370 nan 0.000 0.495 181 H N 1.529 120.624 119.070 0.042 0.000 2.545 181 H HA -0.088 4.468 4.556 0.000 0.000 0.282 181 H C 1.771 176.885 175.328 -0.356 0.000 1.020 181 H CA 0.900 56.840 56.048 -0.180 0.000 1.243 181 H CB 0.585 30.255 29.762 -0.154 0.000 1.377 181 H HN 0.358 nan 8.280 nan 0.000 0.581 182 S N 0.469 116.103 115.700 -0.110 0.000 2.527 182 S HA 0.016 4.486 4.470 0.000 0.000 0.222 182 S C 1.794 176.272 174.600 -0.204 0.000 0.985 182 S CA 0.087 58.199 58.200 -0.148 0.000 0.921 182 S CB -0.292 62.859 63.200 -0.081 0.000 0.772 182 S HN 0.301 nan 8.310 nan 0.000 0.529 183 L N 0.306 121.350 121.223 -0.299 0.000 2.558 183 L HA 0.320 4.660 4.340 0.000 0.000 0.225 183 L C 0.416 177.130 176.870 -0.260 0.000 1.128 183 L CA -0.156 54.456 54.840 -0.380 0.000 0.868 183 L CB -0.361 41.244 42.059 -0.756 0.000 1.006 183 L HN 0.571 nan 8.230 nan 0.000 0.454 184 Y N -2.267 117.849 120.300 -0.307 0.000 2.644 184 Y HA 0.703 5.253 4.550 0.000 0.000 0.338 184 Y C -0.379 175.486 175.900 -0.059 0.000 1.119 184 Y CA -1.525 56.500 58.100 -0.126 0.000 1.060 184 Y CB 0.985 39.428 38.460 -0.028 0.000 1.294 184 Y HN -0.104 nan 8.280 nan 0.000 0.472 185 T N -1.120 113.496 114.554 0.103 0.000 2.916 185 T HA 0.798 5.148 4.350 0.000 0.000 0.292 185 T C 0.302 175.104 174.700 0.170 0.000 1.055 185 T CA -0.294 61.816 62.100 0.017 0.000 1.009 185 T CB 1.108 69.988 68.868 0.020 0.000 1.118 185 T HN 2.346 nan 8.240 nan 0.000 0.497 186 G N 1.389 110.255 108.800 0.111 0.000 2.642 186 G HA2 -0.026 3.934 3.960 0.000 0.000 0.231 186 G HA3 -0.026 3.934 3.960 0.000 0.000 0.231 186 G C -0.211 174.817 174.900 0.213 0.000 1.338 186 G CA -0.287 44.904 45.100 0.152 0.000 0.883 186 G HN 1.271 nan 8.290 nan 0.000 0.570 187 S N -0.820 114.980 115.700 0.166 0.000 2.687 187 S HA 0.690 5.160 4.470 0.000 0.000 0.283 187 S C 0.352 174.926 174.600 -0.043 0.000 1.170 187 S CA -0.565 57.661 58.200 0.044 0.000 1.008 187 S CB 1.482 64.604 63.200 -0.130 0.000 1.026 187 S HN 0.650 nan 8.310 nan 0.000 0.541 188 L N 1.608 122.670 121.223 -0.268 0.000 2.275 188 L HA 0.419 4.759 4.340 0.000 0.000 0.288 188 L C -1.244 175.252 176.870 -0.623 0.000 1.046 188 L CA -0.294 54.263 54.840 -0.472 0.000 0.805 188 L CB 0.702 42.389 42.059 -0.621 0.000 1.193 188 L HN 0.650 nan 8.230 nan 0.000 0.426 189 W N 2.683 123.584 121.300 -0.664 0.000 2.632 189 W HA 0.462 5.122 4.660 0.000 0.000 0.328 189 W C -0.742 175.164 176.519 -1.021 0.000 1.044 189 W CA -0.228 56.578 57.345 -0.898 0.000 1.225 189 W CB 1.249 29.864 29.460 -1.409 0.000 1.396 189 W HN 0.213 nan 8.180 nan 0.000 0.499 190 Y N 1.465 121.552 120.300 -0.356 0.000 2.387 190 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 190 Y C 0.562 176.599 175.900 0.229 0.000 1.067 190 Y CA -0.801 57.257 58.100 -0.070 0.000 1.114 190 Y CB 2.153 40.566 38.460 -0.079 0.000 1.208 190 Y HN 0.158 nan 8.280 nan 0.000 0.458 191 T N 4.159 119.035 114.554 0.537 0.000 2.887 191 T HA 0.543 4.893 4.350 0.000 0.000 0.288 191 T C -2.895 171.991 174.700 0.311 0.000 1.021 191 T CA -2.675 59.722 62.100 0.495 0.000 1.000 191 T CB 1.204 70.337 68.868 0.441 0.000 1.034 191 T HN 0.247 nan 8.240 nan 0.000 0.467 192 P HA 0.360 nan 4.420 nan 0.000 0.275 192 P C -0.594 176.817 177.300 0.186 0.000 1.228 192 P CA -0.329 62.879 63.100 0.179 0.000 0.786 192 P CB 0.354 32.138 31.700 0.140 0.000 0.927 193 I N 3.280 123.960 120.570 0.183 0.000 2.379 193 I HA 0.152 4.322 4.170 0.000 0.000 0.290 193 I C 1.992 178.206 176.117 0.162 0.000 1.063 193 I CA -0.035 61.396 61.300 0.218 0.000 1.351 193 I CB 0.598 38.754 38.000 0.261 0.000 1.410 193 I HN 0.424 nan 8.210 nan 0.000 0.505 194 R N 5.764 126.372 120.500 0.181 0.000 2.075 194 R HA 0.050 4.390 4.340 0.000 0.000 0.232 194 R C 0.734 177.088 176.300 0.090 0.000 1.126 194 R CA 1.205 57.389 56.100 0.139 0.000 0.963 194 R CB 0.323 30.726 30.300 0.172 0.000 0.858 194 R HN 0.560 nan 8.270 nan 0.000 0.435 195 R N 0.335 120.914 120.500 0.132 0.000 2.566 195 R HA 0.099 4.439 4.340 0.000 0.000 0.271 195 R C -1.607 174.735 176.300 0.071 0.000 1.071 195 R CA -0.434 55.674 56.100 0.014 0.000 0.915 195 R CB 1.717 31.920 30.300 -0.162 0.000 1.228 195 R HN 0.095 nan 8.270 nan 0.000 0.449 196 E N 4.627 124.704 120.200 -0.206 0.000 1.814 196 E HA 0.069 4.419 4.350 0.000 0.000 0.264 196 E C -0.046 176.444 176.600 -0.183 0.000 1.179 196 E CA 0.079 56.088 56.400 -0.652 0.000 0.972 196 E CB 0.264 29.250 29.700 -1.190 0.000 1.077 196 E HN 0.457 nan 8.360 nan 0.000 0.417 197 W N 2.154 123.375 121.300 -0.132 0.000 4.565 197 W HA 0.179 4.839 4.660 -0.000 0.000 0.169 197 W C -0.401 176.095 176.519 -0.040 0.000 3.393 197 W CA -0.228 57.083 57.345 -0.058 0.000 1.387 197 W CB -0.432 28.977 29.460 -0.085 0.000 1.999 197 W HN 0.070 nan 8.180 nan 0.000 0.487 198 Y N 0.472 120.578 120.300 -0.324 0.000 2.344 198 Y HA 0.364 4.914 4.550 0.000 0.000 0.330 198 Y C -0.212 175.624 175.900 -0.108 0.000 1.330 198 Y CA -0.525 57.385 58.100 -0.317 0.000 1.479 198 Y CB 0.085 38.216 38.460 -0.550 0.000 1.428 198 Y HN -0.171 nan 8.280 nan 0.000 0.544 199 Y N 0.951 121.458 120.300 0.346 0.000 2.636 199 Y HA 0.134 4.684 4.550 0.000 0.000 0.341 199 Y C 0.313 176.380 175.900 0.278 0.000 1.169 199 Y CA -0.361 57.964 58.100 0.376 0.000 1.498 199 Y CB -0.146 38.559 38.460 0.409 0.000 1.362 199 Y HN 0.399 nan 8.280 nan 0.000 0.494 200 E N 2.962 123.380 120.200 0.364 0.000 2.283 200 E HA 0.471 4.821 4.350 0.000 0.000 0.278 200 E C -0.742 176.025 176.600 0.279 0.000 1.027 200 E CA -0.535 56.052 56.400 0.312 0.000 0.843 200 E CB 0.873 30.853 29.700 0.466 0.000 1.062 200 E HN 0.438 nan 8.360 nan 0.000 0.401 201 V N 1.429 121.471 119.914 0.214 0.000 3.156 201 V HA 0.642 4.762 4.120 0.000 0.000 0.311 201 V C -0.451 175.724 176.094 0.135 0.000 1.208 201 V CA -1.016 61.388 62.300 0.174 0.000 1.063 201 V CB 1.620 33.533 31.823 0.150 0.000 1.098 201 V HN 0.612 nan 8.190 nan 0.000 0.452 202 I N 1.440 122.069 120.570 0.099 0.000 2.447 202 I HA 0.487 4.657 4.170 0.000 0.000 0.287 202 I C -0.773 175.361 176.117 0.029 0.000 1.023 202 I CA -0.377 60.974 61.300 0.086 0.000 1.083 202 I CB 1.821 39.880 38.000 0.097 0.000 1.245 202 I HN 0.491 nan 8.210 nan 0.000 0.434 203 I N 6.708 127.301 120.570 0.038 0.000 2.342 203 I HA 0.130 4.300 4.170 0.000 0.000 0.291 203 I C 1.120 177.286 176.117 0.082 0.000 1.010 203 I CA -0.275 61.016 61.300 -0.016 0.000 1.308 203 I CB 1.646 39.620 38.000 -0.044 0.000 1.400 203 I HN 0.492 nan 8.210 nan 0.000 0.488 204 V N 2.931 122.864 119.914 0.032 0.000 3.643 204 V HA 0.410 4.530 4.120 0.000 0.000 0.280 204 V C 0.503 176.642 176.094 0.076 0.000 1.351 204 V CA 0.108 62.456 62.300 0.081 0.000 1.073 204 V CB -0.078 31.759 31.823 0.023 0.000 0.863 204 V HN 0.888 nan 8.190 nan 0.000 0.436 205 R N -0.537 119.934 120.500 -0.049 0.000 2.687 205 R HA 0.652 4.992 4.340 0.000 0.000 0.265 205 R C -2.532 173.587 176.300 -0.302 0.000 1.048 205 R CA -0.353 55.643 56.100 -0.174 0.000 0.884 205 R CB 2.514 32.496 30.300 -0.530 0.000 1.258 205 R HN 0.048 nan 8.270 nan 0.000 0.469 206 V N 2.522 122.204 119.914 -0.386 0.000 2.638 206 V HA 0.483 4.603 4.120 0.000 0.000 0.306 206 V C -0.820 175.190 176.094 -0.140 0.000 1.052 206 V CA -0.718 61.382 62.300 -0.333 0.000 0.885 206 V CB 2.043 33.503 31.823 -0.605 0.000 0.999 206 V HN 0.785 nan 8.190 nan 0.000 0.424 207 E N 4.183 124.353 120.200 -0.049 0.000 2.312 207 E HA 0.632 4.982 4.350 0.000 0.000 0.267 207 E C -1.485 175.109 176.600 -0.011 0.000 0.894 207 E CA -0.868 55.523 56.400 -0.015 0.000 0.773 207 E CB 2.732 32.458 29.700 0.043 0.000 1.241 207 E HN 0.378 nan 8.360 nan 0.000 0.432 208 I N 2.429 123.000 120.570 0.002 0.000 2.420 208 I HA 0.195 4.365 4.170 0.000 0.000 0.282 208 I C 0.041 176.184 176.117 0.044 0.000 1.019 208 I CA -0.323 60.992 61.300 0.025 0.000 1.130 208 I CB 0.564 38.572 38.000 0.012 0.000 1.262 208 I HN 0.773 nan 8.210 nan 0.000 0.454 209 N N 4.652 123.394 118.700 0.070 0.000 2.725 209 N HA -0.234 4.506 4.740 0.000 0.000 0.251 209 N C 1.174 176.711 175.510 0.046 0.000 1.031 209 N CA 0.629 53.721 53.050 0.071 0.000 0.720 209 N CB -0.351 38.182 38.487 0.076 0.000 0.930 209 N HN 1.152 nan 8.380 nan 0.000 0.543 210 G N -0.210 108.614 108.800 0.039 0.000 2.212 210 G HA2 -0.393 3.567 3.960 0.000 0.000 0.266 210 G HA3 -0.393 3.567 3.960 0.000 0.000 0.266 210 G C -0.097 174.808 174.900 0.008 0.000 0.978 210 G CA 0.738 45.855 45.100 0.029 0.000 0.632 210 G HN 0.613 nan 8.290 nan 0.000 0.537 211 Q N 1.048 120.851 119.800 0.005 0.000 2.314 211 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 211 Q C -0.353 175.634 176.000 -0.021 0.000 0.975 211 Q CA -0.588 55.209 55.803 -0.009 0.000 0.933 211 Q CB 0.571 29.306 28.738 -0.005 0.000 1.195 211 Q HN 0.260 nan 8.270 nan 0.000 0.426 212 D N 3.659 124.036 120.400 -0.039 0.000 2.450 212 D HA -0.077 4.564 4.640 0.000 0.000 0.247 212 D C 0.618 176.909 176.300 -0.016 0.000 1.162 212 D CA -0.064 53.906 54.000 -0.051 0.000 0.879 212 D CB 0.894 41.648 40.800 -0.078 0.000 1.163 212 D HN 0.597 nan 8.370 nan 0.000 0.472 213 L N 3.880 125.109 121.223 0.009 0.000 2.275 213 L HA 0.003 4.343 4.340 0.000 0.000 0.215 213 L C 1.408 178.315 176.870 0.060 0.000 1.119 213 L CA 1.107 55.974 54.840 0.045 0.000 0.790 213 L CB -0.982 41.133 42.059 0.093 0.000 0.919 213 L HN 0.779 nan 8.230 nan 0.000 0.443 214 K N -0.304 120.135 120.400 0.064 0.000 3.150 214 K HA -0.221 4.099 4.320 0.000 0.000 0.267 214 K C -0.329 176.267 176.600 -0.005 0.000 1.028 214 K CA 0.425 56.725 56.287 0.022 0.000 0.753 214 K CB -0.920 31.573 32.500 -0.011 0.000 1.288 214 K HN 0.302 nan 8.250 nan 0.000 0.473 215 M N 0.127 119.718 119.600 -0.015 0.000 2.705 215 M HA 0.203 4.683 4.480 0.000 0.000 0.311 215 M C 0.149 176.265 176.300 -0.307 0.000 1.214 215 M CA -1.003 54.189 55.300 -0.180 0.000 0.920 215 M CB 0.908 33.356 32.600 -0.254 0.000 1.687 215 M HN 0.074 nan 8.290 nan 0.000 0.481 216 D N 0.951 121.186 120.400 -0.275 0.000 2.450 216 D HA -0.007 4.633 4.640 0.000 0.000 0.247 216 D C 1.087 177.137 176.300 -0.416 0.000 1.162 216 D CA -0.280 53.574 54.000 -0.242 0.000 0.879 216 D CB 0.996 41.694 40.800 -0.170 0.000 1.163 216 D HN 0.790 nan 8.370 nan 0.000 0.472 217 c N 3.871 122.285 118.600 -0.309 0.000 2.413 217 c HA -0.003 4.567 4.570 0.000 0.000 0.292 217 c C 1.952 175.933 174.090 -0.182 0.000 1.435 217 c CA -0.017 56.130 56.329 -0.303 0.000 1.791 217 c CB -0.694 41.812 42.510 -0.007 0.000 1.784 217 c HN 0.602 nan 8.230 nan 0.000 0.548 218 K N 0.761 121.088 120.400 -0.122 0.000 2.217 218 K HA -0.060 4.260 4.320 0.000 0.000 0.202 218 K C 2.137 178.738 176.600 0.001 0.000 1.051 218 K CA 1.097 57.392 56.287 0.013 0.000 0.952 218 K CB -0.162 32.375 32.500 0.062 0.000 0.736 218 K HN 0.581 nan 8.250 nan 0.000 0.453 219 E N 0.284 120.383 120.200 -0.169 0.000 2.153 219 E HA -0.182 4.168 4.350 0.000 0.000 0.194 219 E C 1.791 178.411 176.600 0.032 0.000 0.988 219 E CA 1.266 57.590 56.400 -0.125 0.000 0.811 219 E CB -0.232 29.324 29.700 -0.240 0.000 0.746 219 E HN 0.539 nan 8.360 nan 0.000 0.466 220 Y N 0.660 120.993 120.300 0.055 0.000 2.421 220 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 220 Y C 1.467 177.399 175.900 0.055 0.000 1.136 220 Y CA 0.307 58.432 58.100 0.042 0.000 1.255 220 Y CB 0.178 38.646 38.460 0.013 0.000 0.991 220 Y HN 0.023 nan 8.280 nan 0.000 0.552 221 N N -1.025 117.807 118.700 0.219 0.000 2.291 221 N HA -0.039 4.701 4.740 0.000 0.000 0.244 221 N C -0.778 174.826 175.510 0.156 0.000 1.216 221 N CA -0.171 52.983 53.050 0.174 0.000 0.879 221 N CB 0.118 38.720 38.487 0.191 0.000 1.167 221 N HN 0.172 nan 8.380 nan 0.000 0.515 222 Y N 3.473 123.746 120.300 -0.045 0.000 2.754 222 Y HA -0.007 4.543 4.550 0.000 0.000 0.349 222 Y C 1.071 176.777 175.900 -0.324 0.000 1.179 222 Y CA 0.363 58.310 58.100 -0.256 0.000 1.538 222 Y CB -0.457 37.875 38.460 -0.214 0.000 1.200 222 Y HN 0.253 nan 8.280 nan 0.000 0.522 223 D N 2.552 122.536 120.400 -0.695 0.000 3.196 223 D HA -0.195 4.445 4.640 0.000 0.000 0.237 223 D C -0.844 175.453 176.300 -0.006 0.000 0.807 223 D CA 1.341 55.017 54.000 -0.540 0.000 2.019 223 D CB -1.013 39.437 40.800 -0.583 0.000 1.261 223 D HN 0.652 nan 8.370 nan 0.000 0.608 224 K N -0.158 120.225 120.400 -0.029 0.000 2.658 224 K HA 0.662 4.982 4.320 0.000 0.000 0.293 224 K C -1.761 174.844 176.600 0.009 0.000 1.026 224 K CA -0.793 55.546 56.287 0.087 0.000 0.871 224 K CB 1.607 34.170 32.500 0.105 0.000 1.524 224 K HN 0.042 nan 8.250 nan 0.000 0.400 225 S N 0.925 116.655 115.700 0.051 0.000 2.647 225 S HA 0.622 5.092 4.470 0.000 0.000 0.300 225 S C -0.634 173.986 174.600 0.034 0.000 1.129 225 S CA -0.846 57.370 58.200 0.027 0.000 1.029 225 S CB 0.525 63.763 63.200 0.063 0.000 1.007 225 S HN 0.572 nan 8.310 nan 0.000 0.484 226 I N -0.378 120.187 120.570 -0.008 0.000 3.042 226 I HA 0.813 4.983 4.170 0.000 0.000 0.310 226 I C -1.291 174.895 176.117 0.114 0.000 1.117 226 I CA -1.248 60.081 61.300 0.049 0.000 1.003 226 I CB 1.864 39.812 38.000 -0.088 0.000 1.228 226 I HN 0.249 nan 8.210 nan 0.000 0.443 227 V N 2.595 122.645 119.914 0.227 0.000 2.370 227 V HA 0.419 4.539 4.120 0.000 0.000 0.283 227 V C -1.013 175.243 176.094 0.271 0.000 1.023 227 V CA 0.061 62.513 62.300 0.253 0.000 0.857 227 V CB 0.977 32.974 31.823 0.290 0.000 0.985 227 V HN 0.766 nan 8.190 nan 0.000 0.443 228 D N 2.718 123.229 120.400 0.185 0.000 2.476 228 D HA 0.241 4.881 4.640 0.000 0.000 0.251 228 D C 1.043 177.411 176.300 0.112 0.000 1.291 228 D CA -0.045 54.044 54.000 0.149 0.000 0.939 228 D CB 1.961 42.823 40.800 0.103 0.000 1.221 228 D HN 0.450 nan 8.370 nan 0.000 0.567 229 S N 1.477 117.231 115.700 0.091 0.000 2.469 229 S HA -0.016 4.454 4.470 0.000 0.000 0.238 229 S C 1.736 176.370 174.600 0.056 0.000 0.998 229 S CA 0.653 58.893 58.200 0.066 0.000 0.957 229 S CB 0.005 63.211 63.200 0.010 0.000 0.764 229 S HN 0.426 nan 8.310 nan 0.000 0.514 230 G N 0.316 109.133 108.800 0.028 0.000 3.314 230 G HA2 0.363 4.323 3.960 0.000 0.000 0.238 230 G HA3 0.363 4.323 3.960 0.000 0.000 0.238 230 G C -0.107 174.796 174.900 0.005 0.000 1.184 230 G CA -0.205 44.886 45.100 -0.015 0.000 0.806 230 G HN 0.442 nan 8.290 nan 0.000 0.536 231 T N -0.216 114.361 114.554 0.038 0.000 2.824 231 T HA 0.352 4.702 4.350 0.000 0.000 0.282 231 T C 1.276 176.005 174.700 0.049 0.000 0.993 231 T CA -0.375 61.745 62.100 0.034 0.000 0.967 231 T CB 2.009 70.894 68.868 0.029 0.000 0.960 231 T HN -0.020 nan 8.240 nan 0.000 0.441 232 T N 3.205 117.782 114.554 0.038 0.000 2.701 232 T HA -0.017 4.333 4.350 0.000 0.000 0.263 232 T C 1.112 175.838 174.700 0.043 0.000 1.040 232 T CA 1.025 63.155 62.100 0.049 0.000 1.147 232 T CB -0.080 68.808 68.868 0.033 0.000 0.865 232 T HN 0.425 nan 8.240 nan 0.000 0.426 233 N N 0.864 119.572 118.700 0.012 0.000 2.413 233 N HA 0.304 5.044 4.740 0.000 0.000 0.266 233 N C -0.696 174.812 175.510 -0.003 0.000 1.238 233 N CA -0.569 52.474 53.050 -0.010 0.000 0.972 233 N CB 0.284 38.737 38.487 -0.057 0.000 1.210 233 N HN 0.151 nan 8.380 nan 0.000 0.547 234 L N 1.316 122.527 121.223 -0.020 0.000 2.278 234 L HA 0.316 4.656 4.340 0.000 0.000 0.287 234 L C -0.330 176.520 176.870 -0.033 0.000 1.072 234 L CA -0.294 54.540 54.840 -0.010 0.000 0.819 234 L CB 0.107 42.158 42.059 -0.014 0.000 1.176 234 L HN 0.336 nan 8.230 nan 0.000 0.435 235 R N 5.881 126.364 120.500 -0.028 0.000 2.514 235 R HA 0.671 5.011 4.340 0.000 0.000 0.301 235 R C -1.232 175.061 176.300 -0.012 0.000 0.962 235 R CA -0.775 55.298 56.100 -0.046 0.000 0.882 235 R CB 2.102 32.359 30.300 -0.072 0.000 1.143 235 R HN 0.587 nan 8.270 nan 0.000 0.452 236 L N 3.267 124.504 121.223 0.023 0.000 2.354 236 L HA 0.507 4.847 4.340 0.000 0.000 0.269 236 L C -2.352 174.567 176.870 0.082 0.000 1.005 236 L CA -2.684 52.208 54.840 0.086 0.000 0.819 236 L CB 2.290 44.464 42.059 0.191 0.000 1.311 236 L HN 0.266 nan 8.230 nan 0.000 0.423 237 P HA -0.033 nan 4.420 nan 0.000 0.265 237 P C 0.274 177.665 177.300 0.152 0.000 1.187 237 P CA -0.055 63.103 63.100 0.097 0.000 0.766 237 P CB 0.646 32.439 31.700 0.156 0.000 0.820 238 K N 3.812 124.287 120.400 0.125 0.000 2.052 238 K HA -0.291 4.029 4.320 0.000 0.000 0.215 238 K C 1.495 178.213 176.600 0.196 0.000 1.053 238 K CA 1.994 58.377 56.287 0.159 0.000 0.934 238 K CB -0.158 32.409 32.500 0.112 0.000 0.717 238 K HN 0.264 nan 8.250 nan 0.000 0.450 239 K N 0.015 120.502 120.400 0.146 0.000 2.026 239 K HA -0.121 4.199 4.320 0.000 0.000 0.208 239 K C 2.087 178.758 176.600 0.119 0.000 1.048 239 K CA 1.677 58.026 56.287 0.102 0.000 0.929 239 K CB -0.058 32.468 32.500 0.044 0.000 0.713 239 K HN 0.052 nan 8.250 nan 0.000 0.439 240 V N 0.968 120.978 119.914 0.160 0.000 2.358 240 V HA -0.227 3.893 4.120 0.000 0.000 0.246 240 V C 1.965 178.157 176.094 0.164 0.000 1.047 240 V CA 1.581 63.990 62.300 0.183 0.000 1.035 240 V CB -0.534 31.441 31.823 0.254 0.000 0.658 240 V HN 0.234 nan 8.190 nan 0.000 0.452 241 F N 1.434 121.423 119.950 0.066 0.000 2.095 241 F HA -0.182 4.345 4.527 0.000 0.000 0.298 241 F C 2.469 178.308 175.800 0.065 0.000 1.104 241 F CA 1.956 59.992 58.000 0.061 0.000 1.232 241 F CB -0.189 38.847 39.000 0.059 0.000 0.987 241 F HN 0.112 nan 8.300 nan 0.000 0.475 242 E N 0.679 120.913 120.200 0.057 0.000 2.077 242 E HA -0.184 4.166 4.350 0.000 0.000 0.193 242 E C 2.444 178.965 176.600 -0.131 0.000 0.989 242 E CA 1.248 57.608 56.400 -0.067 0.000 0.800 242 E CB -1.011 28.724 29.700 0.058 0.000 0.746 242 E HN 0.502 nan 8.360 nan 0.000 0.452 243 A N 1.403 124.189 122.820 -0.056 0.000 1.902 243 A HA -0.077 4.243 4.320 0.000 0.000 0.217 243 A C 2.418 179.946 177.584 -0.093 0.000 1.181 243 A CA 2.123 54.128 52.037 -0.053 0.000 0.623 243 A CB -0.594 18.410 19.000 0.007 0.000 0.818 243 A HN 0.268 nan 8.150 nan 0.000 0.443 244 A N -0.572 122.184 122.820 -0.107 0.000 1.877 244 A HA -0.012 4.308 4.320 0.000 0.000 0.216 244 A C 2.229 179.700 177.584 -0.188 0.000 1.186 244 A CA 1.788 53.754 52.037 -0.120 0.000 0.620 244 A CB -1.027 17.917 19.000 -0.093 0.000 0.822 244 A HN 0.396 nan 8.150 nan 0.000 0.443 245 V N 0.359 120.070 119.914 -0.339 0.000 2.332 245 V HA -0.287 3.833 4.120 0.000 0.000 0.248 245 V C 2.563 178.400 176.094 -0.428 0.000 1.055 245 V CA 2.438 64.492 62.300 -0.410 0.000 1.038 245 V CB -0.643 30.832 31.823 -0.579 0.000 0.651 245 V HN 0.686 nan 8.190 nan 0.000 0.450 246 K N -0.316 119.899 120.400 -0.309 0.000 2.057 246 K HA -0.200 4.120 4.320 0.000 0.000 0.207 246 K C 2.492 178.969 176.600 -0.205 0.000 1.049 246 K CA 1.788 57.924 56.287 -0.252 0.000 0.931 246 K CB -0.268 32.135 32.500 -0.161 0.000 0.714 246 K HN 0.409 nan 8.250 nan 0.000 0.440 247 S N 0.467 116.076 115.700 -0.153 0.000 2.368 247 S HA -0.058 4.412 4.470 0.000 0.000 0.224 247 S C 1.897 176.449 174.600 -0.082 0.000 1.029 247 S CA 0.989 59.133 58.200 -0.094 0.000 0.988 247 S CB -0.191 62.974 63.200 -0.059 0.000 0.838 247 S HN 0.330 nan 8.310 nan 0.000 0.462 248 I N 1.091 121.602 120.570 -0.099 0.000 2.315 248 I HA -0.157 4.013 4.170 0.000 0.000 0.248 248 I C 2.560 178.630 176.117 -0.078 0.000 1.117 248 I CA 1.140 62.440 61.300 -0.001 0.000 1.404 248 I CB -0.253 37.808 38.000 0.102 0.000 1.071 248 I HN 0.239 nan 8.210 nan 0.000 0.419 249 K N 0.896 121.055 120.400 -0.401 0.000 2.057 249 K HA -0.159 4.161 4.320 0.000 0.000 0.207 249 K C 2.298 178.822 176.600 -0.126 0.000 1.049 249 K CA 1.545 57.585 56.287 -0.413 0.000 0.931 249 K CB -0.270 31.854 32.500 -0.626 0.000 0.714 249 K HN 0.317 nan 8.250 nan 0.000 0.440 250 A N 1.411 124.158 122.820 -0.122 0.000 1.902 250 A HA -0.133 4.187 4.320 0.000 0.000 0.217 250 A C 2.334 179.904 177.584 -0.023 0.000 1.181 250 A CA 1.909 53.907 52.037 -0.064 0.000 0.623 250 A CB -0.662 18.299 19.000 -0.064 0.000 0.818 250 A HN 0.351 nan 8.150 nan 0.000 0.443 251 A N -0.105 122.716 122.820 0.002 0.000 2.015 251 A HA 0.027 4.347 4.320 0.000 0.000 0.219 251 A C 2.086 179.683 177.584 0.021 0.000 1.163 251 A CA 1.898 53.953 52.037 0.030 0.000 0.646 251 A CB -0.550 18.495 19.000 0.076 0.000 0.806 251 A HN 1.060 nan 8.150 nan 0.000 0.448 252 S N -0.489 115.234 115.700 0.039 0.000 2.601 252 S HA 0.109 4.579 4.470 0.000 0.000 0.244 252 S C 1.231 175.850 174.600 0.031 0.000 1.001 252 S CA 0.546 58.738 58.200 -0.013 0.000 0.984 252 S CB -0.402 62.786 63.200 -0.019 0.000 0.842 252 S HN 0.676 nan 8.310 nan 0.000 0.474 253 S N 1.703 117.408 115.700 0.008 0.000 2.500 253 S HA -0.152 4.318 4.470 0.000 0.000 0.239 253 S C 1.804 176.371 174.600 -0.056 0.000 0.989 253 S CA 1.254 59.445 58.200 -0.015 0.000 0.951 253 S CB -1.492 61.692 63.200 -0.027 0.000 0.759 253 S HN 0.763 nan 8.310 nan 0.000 0.523 254 T N -0.725 113.790 114.554 -0.064 0.000 3.051 254 T HA 0.095 4.445 4.350 0.000 0.000 0.269 254 T C 0.367 175.002 174.700 -0.109 0.000 1.127 254 T CA 0.535 62.590 62.100 -0.075 0.000 1.107 254 T CB -0.332 68.496 68.868 -0.067 0.000 0.898 254 T HN 0.573 nan 8.240 nan 0.000 0.517 255 E N 0.491 120.591 120.200 -0.167 0.000 2.272 255 E HA 0.432 4.782 4.350 0.000 0.000 0.269 255 E C -0.964 175.254 176.600 -0.636 0.000 0.877 255 E CA -1.028 55.171 56.400 -0.335 0.000 0.755 255 E CB 1.527 31.078 29.700 -0.248 0.000 1.192 255 E HN -0.020 nan 8.360 nan 0.000 0.422 256 K N 2.318 122.335 120.400 -0.638 0.000 2.159 256 K HA 0.519 4.839 4.320 0.000 0.000 0.266 256 K C -0.812 175.323 176.600 -0.775 0.000 0.975 256 K CA -0.397 55.568 56.287 -0.538 0.000 0.865 256 K CB 0.763 33.135 32.500 -0.213 0.000 1.087 256 K HN 0.351 nan 8.250 nan 0.000 0.446 257 F N 2.446 122.457 119.950 0.103 0.000 2.546 257 F HA 0.380 4.907 4.527 0.000 0.000 0.320 257 F C -1.645 174.219 175.800 0.108 0.000 1.076 257 F CA -2.233 55.745 58.000 -0.036 0.000 0.928 257 F CB 1.145 39.940 39.000 -0.342 0.000 1.189 257 F HN 0.340 nan 8.300 nan 0.000 0.465 258 P HA 0.013 nan 4.420 nan 0.000 0.267 258 P C 0.021 177.509 177.300 0.313 0.000 1.200 258 P CA 0.013 63.235 63.100 0.202 0.000 0.772 258 P CB 1.053 32.826 31.700 0.122 0.000 0.855 259 D N 2.208 122.784 120.400 0.293 0.000 2.182 259 D HA -0.127 4.513 4.640 0.000 0.000 0.201 259 D C 2.083 178.562 176.300 0.298 0.000 0.986 259 D CA 1.813 56.020 54.000 0.345 0.000 0.847 259 D CB -0.534 40.405 40.800 0.232 0.000 0.942 259 D HN 0.632 nan 8.370 nan 0.000 0.467 260 G N 0.308 109.236 108.800 0.213 0.000 2.448 260 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 260 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 260 G C 1.414 176.411 174.900 0.162 0.000 1.127 260 G CA 0.222 45.423 45.100 0.168 0.000 0.766 260 G HN 0.248 nan 8.290 nan 0.000 0.552 261 F N 0.522 120.455 119.950 -0.027 0.000 2.075 261 F HA -0.036 4.491 4.527 0.000 0.000 0.297 261 F C 2.242 177.911 175.800 -0.218 0.000 1.113 261 F CA 1.288 59.160 58.000 -0.213 0.000 1.218 261 F CB -0.383 38.331 39.000 -0.475 0.000 0.984 261 F HN 0.222 nan 8.300 nan 0.000 0.472 262 W N 0.526 121.810 121.300 -0.026 0.000 2.465 262 W HA -0.028 4.632 4.660 0.000 0.000 0.268 262 W C 1.809 178.449 176.519 0.203 0.000 1.242 262 W CA 0.448 57.693 57.345 -0.166 0.000 1.248 262 W CB -0.495 28.940 29.460 -0.042 0.000 1.118 262 W HN 0.004 nan 8.180 nan 0.000 0.587 263 L N 0.454 121.874 121.223 0.328 0.000 2.591 263 L HA 0.239 4.579 4.340 0.000 0.000 0.228 263 L C 1.800 178.783 176.870 0.188 0.000 1.133 263 L CA 0.608 55.624 54.840 0.293 0.000 0.880 263 L CB -0.965 41.219 42.059 0.208 0.000 1.033 263 L HN 0.235 nan 8.230 nan 0.000 0.450 264 G N 0.512 109.400 108.800 0.147 0.000 2.179 264 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 264 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 264 G C 0.665 175.590 174.900 0.043 0.000 1.010 264 G CA 0.743 45.883 45.100 0.067 0.000 0.736 264 G HN 0.512 nan 8.290 nan 0.000 0.513 265 E N -0.650 119.585 120.200 0.057 0.000 2.175 265 E HA 0.080 4.430 4.350 0.000 0.000 0.195 265 E C 1.485 178.122 176.600 0.062 0.000 0.934 265 E CA 0.895 57.331 56.400 0.059 0.000 0.870 265 E CB 0.094 29.836 29.700 0.070 0.000 0.838 265 E HN 0.853 nan 8.360 nan 0.000 0.474 266 Q N 0.692 120.542 119.800 0.084 0.000 2.297 266 Q HA 0.542 4.882 4.340 0.000 0.000 0.269 266 Q C -0.457 175.632 176.000 0.148 0.000 1.051 266 Q CA -0.685 55.175 55.803 0.095 0.000 0.869 266 Q CB 1.632 30.424 28.738 0.090 0.000 1.346 266 Q HN -0.025 nan 8.270 nan 0.000 0.457 267 L N 0.451 121.738 121.223 0.106 0.000 2.439 267 L HA 0.652 4.992 4.340 0.000 0.000 0.259 267 L C -0.377 176.510 176.870 0.027 0.000 1.129 267 L CA -1.211 53.697 54.840 0.113 0.000 0.803 267 L CB 1.201 43.282 42.059 0.037 0.000 1.161 267 L HN 0.409 nan 8.230 nan 0.000 0.462 268 V N -0.195 119.673 119.914 -0.076 0.000 2.656 268 V HA 0.470 4.590 4.120 0.000 0.000 0.307 268 V C -0.634 175.216 176.094 -0.406 0.000 1.051 268 V CA -0.464 61.589 62.300 -0.412 0.000 0.893 268 V CB 2.035 33.322 31.823 -0.892 0.000 0.999 268 V HN 0.878 nan 8.190 nan 0.000 0.426 269 c N 3.535 121.825 118.600 -0.517 0.000 2.802 269 c HA 0.749 5.319 4.570 0.000 0.000 0.307 269 c C -1.019 172.817 174.090 -0.423 0.000 1.222 269 c CA -0.924 55.222 56.329 -0.305 0.000 1.580 269 c CB 1.928 44.350 42.510 -0.146 0.000 2.119 269 c HN 0.876 nan 8.230 nan 0.000 0.479 270 W N 0.616 121.939 121.300 0.039 0.000 3.033 270 W HA 0.369 5.029 4.660 0.000 0.000 0.336 270 W C -0.419 176.110 176.519 0.016 0.000 1.173 270 W CA -0.521 56.838 57.345 0.023 0.000 1.185 270 W CB 1.014 30.482 29.460 0.014 0.000 1.425 270 W HN 0.634 nan 8.180 nan 0.000 0.536 271 Q N 1.125 121.068 119.800 0.239 0.000 2.310 271 Q HA 0.137 4.477 4.340 0.000 0.000 0.315 271 Q C 0.475 176.560 176.000 0.141 0.000 1.081 271 Q CA 0.425 56.312 55.803 0.139 0.000 0.981 271 Q CB 0.795 29.597 28.738 0.107 0.000 1.184 271 Q HN 0.446 nan 8.270 nan 0.000 0.389 272 A N 2.223 125.102 122.820 0.098 0.000 2.591 272 A HA 0.231 4.551 4.320 0.000 0.000 0.244 272 A C 1.297 178.932 177.584 0.084 0.000 1.031 272 A CA 0.927 53.016 52.037 0.088 0.000 0.767 272 A CB -0.617 18.414 19.000 0.052 0.000 0.942 272 A HN 1.074 nan 8.150 nan 0.000 0.514 273 G N 1.680 110.541 108.800 0.101 0.000 2.225 273 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 273 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 273 G C 1.002 175.937 174.900 0.058 0.000 0.988 273 G CA 1.246 46.400 45.100 0.090 0.000 0.625 273 G HN 2.179 nan 8.290 nan 0.000 0.527 274 T N -0.789 113.786 114.554 0.036 0.000 3.122 274 T HA 0.392 4.742 4.350 0.000 0.000 0.250 274 T C 0.949 175.482 174.700 -0.278 0.000 1.067 274 T CA 1.007 63.080 62.100 -0.044 0.000 0.966 274 T CB 0.033 68.913 68.868 0.021 0.000 1.002 274 T HN 0.426 nan 8.240 nan 0.000 0.542 275 T N 5.949 120.263 114.554 -0.400 0.000 2.800 275 T HA 0.128 4.478 4.350 0.000 0.000 0.283 275 T C -2.130 171.909 174.700 -1.101 0.000 0.999 275 T CA -0.439 61.008 62.100 -1.088 0.000 1.176 275 T CB 0.583 68.676 68.868 -1.291 0.000 0.973 275 T HN 0.291 nan 8.240 nan 0.000 0.519 276 P HA 0.153 nan 4.420 nan 0.000 0.219 276 P C 0.230 177.364 177.300 -0.275 0.000 1.832 276 P CA -0.478 62.297 63.100 -0.541 0.000 1.014 276 P CB -0.223 31.220 31.700 -0.428 0.000 1.939 277 W N 2.384 123.622 121.300 -0.103 0.000 2.321 277 W HA -0.294 4.366 4.660 -0.000 0.000 0.306 277 W C 2.173 178.764 176.519 0.119 0.000 1.217 277 W CA 1.628 58.986 57.345 0.021 0.000 1.257 277 W CB -1.483 27.960 29.460 -0.028 0.000 1.145 277 W HN 0.303 nan 8.180 nan 0.000 0.509 278 N N 1.718 120.572 118.700 0.257 0.000 2.348 278 N HA -0.226 4.514 4.740 0.000 0.000 0.185 278 N C 1.421 176.982 175.510 0.085 0.000 1.019 278 N CA 2.111 55.242 53.050 0.136 0.000 0.880 278 N CB -1.091 37.397 38.487 0.003 0.000 0.965 278 N HN 0.442 nan 8.380 nan 0.000 0.437 279 I N -4.153 116.427 120.570 0.017 0.000 2.928 279 I HA 0.199 4.369 4.170 0.000 0.000 0.266 279 I C -0.400 175.647 176.117 -0.117 0.000 1.234 279 I CA -0.080 61.156 61.300 -0.107 0.000 1.483 279 I CB -0.274 37.581 38.000 -0.241 0.000 1.097 279 I HN -0.152 nan 8.210 nan 0.000 0.455 280 F N 3.839 123.893 119.950 0.173 0.000 2.385 280 F HA 0.526 5.053 4.527 0.000 0.000 0.336 280 F C -1.959 174.005 175.800 0.274 0.000 1.100 280 F CA -2.668 55.497 58.000 0.275 0.000 1.116 280 F CB 0.449 39.624 39.000 0.291 0.000 1.166 280 F HN -0.123 nan 8.300 nan 0.000 0.511 281 P HA 0.239 nan 4.420 nan 0.000 0.278 281 P C -0.796 176.751 177.300 0.411 0.000 1.258 281 P CA -0.318 62.989 63.100 0.344 0.000 0.811 281 P CB 1.704 33.551 31.700 0.245 0.000 1.063 282 V N -0.485 119.593 119.914 0.274 0.000 3.036 282 V HA 0.518 4.638 4.120 0.000 0.000 0.308 282 V C 0.112 176.330 176.094 0.207 0.000 1.070 282 V CA -0.590 61.868 62.300 0.263 0.000 1.056 282 V CB 0.423 32.343 31.823 0.163 0.000 1.084 282 V HN 0.313 nan 8.190 nan 0.000 0.471 283 I N 2.104 122.784 120.570 0.182 0.000 2.466 283 I HA 0.495 4.665 4.170 0.000 0.000 0.289 283 I C -0.217 175.912 176.117 0.020 0.000 1.026 283 I CA -0.200 61.143 61.300 0.071 0.000 1.078 283 I CB 2.110 40.121 38.000 0.020 0.000 1.249 283 I HN 0.707 nan 8.210 nan 0.000 0.429 284 S N 6.802 122.478 115.700 -0.041 0.000 2.482 284 S HA 0.672 5.142 4.470 0.000 0.000 0.303 284 S C -0.537 173.955 174.600 -0.180 0.000 1.091 284 S CA -0.638 57.478 58.200 -0.139 0.000 1.057 284 S CB 1.628 64.719 63.200 -0.181 0.000 1.031 284 S HN 0.349 nan 8.310 nan 0.000 0.485 285 L N 3.350 124.393 121.223 -0.300 0.000 2.325 285 L HA 0.508 4.848 4.340 0.000 0.000 0.281 285 L C -1.384 175.214 176.870 -0.453 0.000 1.004 285 L CA -0.792 53.861 54.840 -0.311 0.000 0.823 285 L CB 0.905 42.767 42.059 -0.328 0.000 1.236 285 L HN 0.614 nan 8.230 nan 0.000 0.415 286 Y N 3.727 123.763 120.300 -0.439 0.000 2.313 286 Y HA 0.528 5.078 4.550 0.000 0.000 0.332 286 Y C 0.108 175.705 175.900 -0.504 0.000 1.071 286 Y CA -0.298 57.513 58.100 -0.482 0.000 1.169 286 Y CB 1.258 39.483 38.460 -0.392 0.000 1.192 286 Y HN 0.354 nan 8.280 nan 0.000 0.487 287 L N 3.941 124.774 121.223 -0.650 0.000 2.333 287 L HA 0.501 4.841 4.340 0.000 0.000 0.269 287 L C -0.028 176.635 176.870 -0.344 0.000 1.010 287 L CA -1.130 53.356 54.840 -0.589 0.000 0.818 287 L CB 1.818 43.306 42.059 -0.950 0.000 1.306 287 L HN 0.597 nan 8.230 nan 0.000 0.430 288 M N 1.267 120.817 119.600 -0.082 0.000 2.248 288 M HA 0.241 4.721 4.480 0.000 0.000 0.345 288 M C 0.396 176.833 176.300 0.229 0.000 1.243 288 M CA 0.281 55.626 55.300 0.076 0.000 1.090 288 M CB 0.745 33.402 32.600 0.094 0.000 1.683 288 M HN 0.715 nan 8.290 nan 0.000 0.450 289 G N 3.115 112.097 108.800 0.303 0.000 2.535 289 G HA2 0.247 4.207 3.960 0.000 0.000 0.303 289 G HA3 0.247 4.207 3.960 0.000 0.000 0.303 289 G C 0.028 175.100 174.900 0.285 0.000 1.237 289 G CA -0.434 44.927 45.100 0.436 0.000 0.986 289 G HN 0.891 nan 8.290 nan 0.000 0.494 290 E N -1.417 118.935 120.200 0.253 0.000 2.371 290 E HA 0.024 4.374 4.350 0.000 0.000 0.194 290 E C 0.458 177.128 176.600 0.117 0.000 1.012 290 E CA 0.120 56.612 56.400 0.153 0.000 0.860 290 E CB 0.416 30.175 29.700 0.098 0.000 0.811 290 E HN 0.067 nan 8.360 nan 0.000 0.502 291 V N 2.322 122.320 119.914 0.140 0.000 2.567 291 V HA 0.044 4.164 4.120 0.000 0.000 0.289 291 V C 0.364 176.524 176.094 0.109 0.000 1.049 291 V CA -0.408 61.957 62.300 0.108 0.000 0.969 291 V CB 1.600 33.490 31.823 0.112 0.000 0.995 291 V HN 0.107 nan 8.190 nan 0.000 0.471 292 T N 5.442 120.044 114.554 0.080 0.000 2.905 292 T HA 0.015 4.365 4.350 0.000 0.000 0.299 292 T C 0.847 175.594 174.700 0.079 0.000 1.024 292 T CA 0.192 62.335 62.100 0.072 0.000 1.151 292 T CB -0.263 68.636 68.868 0.052 0.000 0.987 292 T HN 0.831 nan 8.240 nan 0.000 0.535 293 N N 0.663 119.411 118.700 0.080 0.000 2.741 293 N HA -0.177 4.563 4.740 0.000 0.000 0.250 293 N C -0.169 175.405 175.510 0.105 0.000 1.115 293 N CA 0.941 54.039 53.050 0.080 0.000 0.724 293 N CB -0.813 37.711 38.487 0.062 0.000 1.090 293 N HN 0.871 nan 8.380 nan 0.000 0.558 294 Q N 0.375 120.256 119.800 0.136 0.000 2.375 294 Q HA 0.619 4.959 4.340 0.000 0.000 0.271 294 Q C -0.688 175.446 176.000 0.223 0.000 1.074 294 Q CA -0.545 55.365 55.803 0.178 0.000 0.808 294 Q CB 1.693 30.546 28.738 0.192 0.000 1.327 294 Q HN 0.291 nan 8.270 nan 0.000 0.441 295 S N 2.094 117.953 115.700 0.265 0.000 2.661 295 S HA 0.866 5.336 4.470 0.000 0.000 0.285 295 S C -0.975 173.845 174.600 0.366 0.000 1.138 295 S CA -0.731 57.635 58.200 0.276 0.000 0.855 295 S CB 1.171 64.490 63.200 0.198 0.000 1.136 295 S HN 0.627 nan 8.310 nan 0.000 0.484 296 F N -1.125 118.860 119.950 0.058 0.000 2.692 296 F HA 0.904 5.431 4.527 0.000 0.000 0.320 296 F C -0.694 174.942 175.800 -0.273 0.000 1.123 296 F CA -1.333 56.553 58.000 -0.189 0.000 0.961 296 F CB 1.364 39.967 39.000 -0.662 0.000 1.383 296 F HN 0.967 nan 8.300 nan 0.000 0.483 297 R N 1.725 122.016 120.500 -0.348 0.000 2.795 297 R HA 0.840 5.180 4.340 0.000 0.000 0.275 297 R C -1.600 174.398 176.300 -0.503 0.000 0.981 297 R CA -0.962 54.667 56.100 -0.785 0.000 0.917 297 R CB 2.500 31.945 30.300 -1.424 0.000 1.202 297 R HN 0.994 nan 8.270 nan 0.000 0.469 298 I N -0.921 119.290 120.570 -0.597 0.000 2.474 298 I HA 0.577 4.747 4.170 0.000 0.000 0.294 298 I C -1.090 174.876 176.117 -0.251 0.000 1.005 298 I CA -0.737 60.260 61.300 -0.506 0.000 1.113 298 I CB 2.638 40.000 38.000 -1.065 0.000 1.289 298 I HN 0.535 nan 8.210 nan 0.000 0.436 299 T N 7.224 121.808 114.554 0.051 0.000 2.840 299 T HA 0.600 4.950 4.350 0.000 0.000 0.287 299 T C -0.131 174.712 174.700 0.238 0.000 0.991 299 T CA -0.442 61.713 62.100 0.092 0.000 0.964 299 T CB 1.316 70.200 68.868 0.026 0.000 0.954 299 T HN 0.640 nan 8.240 nan 0.000 0.438 300 I N 0.857 121.551 120.570 0.207 0.000 2.822 300 I HA 0.738 4.908 4.170 0.000 0.000 0.312 300 I C -0.859 175.365 176.117 0.177 0.000 1.011 300 I CA -1.364 60.038 61.300 0.171 0.000 1.105 300 I CB 1.227 39.357 38.000 0.218 0.000 1.291 300 I HN 0.399 nan 8.210 nan 0.000 0.474 301 L N 1.839 123.122 121.223 0.101 0.000 2.331 301 L HA 0.519 4.859 4.340 0.000 0.000 0.268 301 L C -1.608 175.167 176.870 -0.158 0.000 1.015 301 L CA -1.730 53.140 54.840 0.050 0.000 0.807 301 L CB 1.467 43.504 42.059 -0.037 0.000 1.293 301 L HN 0.417 nan 8.230 nan 0.000 0.451 302 P HA -0.136 nan 4.420 nan 0.000 0.222 302 P C 0.891 177.848 177.300 -0.571 0.000 1.147 302 P CA 1.042 63.498 63.100 -1.075 0.000 0.790 302 P CB 0.314 31.742 31.700 -0.453 0.000 0.780 303 Q N -0.455 119.041 119.800 -0.507 0.000 2.364 303 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 303 Q C 2.191 178.044 176.000 -0.245 0.000 0.977 303 Q CA 1.497 56.939 55.803 -0.601 0.000 0.885 303 Q CB -0.448 27.851 28.738 -0.732 0.000 0.941 303 Q HN 0.297 nan 8.270 nan 0.000 0.464 304 Q N -1.709 117.984 119.800 -0.178 0.000 2.200 304 Q HA -0.027 4.313 4.340 0.000 0.000 0.197 304 Q C 1.234 177.264 176.000 0.051 0.000 0.953 304 Q CA 0.963 56.748 55.803 -0.030 0.000 0.851 304 Q CB -0.003 28.753 28.738 0.031 0.000 0.938 304 Q HN 0.679 nan 8.270 nan 0.000 0.488 305 Y N -1.302 119.029 120.300 0.051 0.000 2.529 305 Y HA 0.380 4.930 4.550 0.000 0.000 0.290 305 Y C -0.229 175.711 175.900 0.066 0.000 1.177 305 Y CA -0.200 57.921 58.100 0.035 0.000 1.305 305 Y CB -0.101 38.377 38.460 0.031 0.000 1.047 305 Y HN -0.160 nan 8.280 nan 0.000 0.522 306 L N 3.000 124.234 121.223 0.018 0.000 2.295 306 L HA 0.435 4.775 4.340 0.000 0.000 0.281 306 L C -0.057 176.977 176.870 0.272 0.000 1.018 306 L CA -0.653 54.265 54.840 0.129 0.000 0.841 306 L CB 1.303 43.281 42.059 -0.135 0.000 1.218 306 L HN 0.098 nan 8.230 nan 0.000 0.424 307 R N 4.928 125.595 120.500 0.278 0.000 2.267 307 R HA 0.332 4.672 4.340 0.000 0.000 0.319 307 R C -2.419 174.057 176.300 0.294 0.000 1.067 307 R CA -1.443 54.801 56.100 0.240 0.000 0.936 307 R CB 1.008 31.389 30.300 0.134 0.000 1.006 307 R HN 0.215 nan 8.270 nan 0.000 0.452 308 P HA -0.010 nan 4.420 nan 0.000 0.271 308 P C -1.182 176.100 177.300 -0.029 0.000 1.220 308 P CA -0.185 62.931 63.100 0.027 0.000 0.768 308 P CB 1.038 32.783 31.700 0.076 0.000 0.848 309 V N -0.129 119.721 119.914 -0.107 0.000 3.007 309 V HA 0.609 4.729 4.120 0.000 0.000 0.311 309 V C -0.398 175.654 176.094 -0.070 0.000 1.120 309 V CA -1.413 60.855 62.300 -0.053 0.000 0.980 309 V CB 2.102 33.913 31.823 -0.020 0.000 1.033 309 V HN 0.207 nan 8.190 nan 0.000 0.429 310 E N 1.807 121.986 120.200 -0.036 0.000 2.360 310 E HA 0.280 4.630 4.350 0.000 0.000 0.269 310 E C -0.699 175.881 176.600 -0.032 0.000 1.022 310 E CA 0.367 56.751 56.400 -0.028 0.000 0.887 310 E CB 1.001 30.694 29.700 -0.012 0.000 0.990 310 E HN 0.936 nan 8.360 nan 0.000 0.426 311 D N 2.975 123.355 120.400 -0.033 0.000 2.249 311 D HA 0.045 4.685 4.640 0.000 0.000 0.246 311 D C 1.177 177.465 176.300 -0.019 0.000 1.114 311 D CA -0.140 53.842 54.000 -0.030 0.000 0.854 311 D CB 1.200 41.980 40.800 -0.033 0.000 1.132 311 D HN 0.267 nan 8.370 nan 0.000 0.461 312 V N 2.541 122.446 119.914 -0.016 0.000 2.392 312 V HA -0.048 4.072 4.120 0.000 0.000 0.249 312 V C 1.110 177.198 176.094 -0.010 0.000 1.059 312 V CA 1.199 63.492 62.300 -0.011 0.000 1.051 312 V CB -1.398 30.419 31.823 -0.010 0.000 0.658 312 V HN 0.598 nan 8.190 nan 0.000 0.455 313 A N 0.505 123.318 122.820 -0.011 0.000 2.483 313 A HA 0.339 4.659 4.320 0.000 0.000 0.238 313 A C 1.424 179.004 177.584 -0.007 0.000 1.070 313 A CA 0.667 52.698 52.037 -0.009 0.000 0.770 313 A CB -0.014 18.980 19.000 -0.011 0.000 1.008 313 A HN 0.488 nan 8.150 nan 0.000 0.497 314 T N 1.678 116.229 114.554 -0.005 0.000 2.977 314 T HA -0.068 4.282 4.350 0.000 0.000 0.271 314 T C 1.155 175.853 174.700 -0.003 0.000 1.105 314 T CA 1.311 63.409 62.100 -0.004 0.000 1.116 314 T CB -0.652 68.214 68.868 -0.003 0.000 0.878 314 T HN 0.980 nan 8.240 nan 0.000 0.509 315 S N 2.004 117.703 115.700 -0.002 0.000 2.558 315 S HA 0.038 4.508 4.470 0.000 0.000 0.288 315 S C 0.987 175.589 174.600 0.003 0.000 1.318 315 S CA -0.579 57.623 58.200 0.002 0.000 1.056 315 S CB 0.628 63.830 63.200 0.002 0.000 0.853 315 S HN 0.182 nan 8.310 nan 0.000 0.505 316 Q N 0.666 120.471 119.800 0.007 0.000 2.515 316 Q HA 0.032 4.372 4.340 0.000 0.000 0.212 316 Q C -0.459 175.551 176.000 0.018 0.000 0.970 316 Q CA 0.241 56.049 55.803 0.008 0.000 0.941 316 Q CB -0.766 27.976 28.738 0.007 0.000 0.998 316 Q HN 0.734 nan 8.270 nan 0.000 0.518 317 D N 2.294 122.706 120.400 0.021 0.000 2.836 317 D HA -0.105 4.535 4.640 0.000 0.000 0.220 317 D C -0.501 175.815 176.300 0.027 0.000 1.094 317 D CA 0.969 54.990 54.000 0.035 0.000 0.820 317 D CB 0.366 41.175 40.800 0.015 0.000 1.171 317 D HN -0.065 nan 8.370 nan 0.000 0.507 318 D N 1.961 122.408 120.400 0.077 0.000 2.313 318 D HA 0.222 4.862 4.640 0.000 0.000 0.239 318 D C -0.402 175.871 176.300 -0.044 0.000 1.142 318 D CA -0.239 53.780 54.000 0.031 0.000 0.847 318 D CB 0.519 41.440 40.800 0.201 0.000 1.082 318 D HN 0.200 nan 8.370 nan 0.000 0.480 319 c N 2.811 121.221 118.600 -0.317 0.000 2.529 319 c HA 0.673 5.243 4.570 0.000 0.000 0.329 319 c C -0.615 173.106 174.090 -0.616 0.000 1.194 319 c CA -0.746 55.411 56.329 -0.287 0.000 1.779 319 c CB 0.184 42.611 42.510 -0.139 0.000 2.322 319 c HN 0.532 nan 8.230 nan 0.000 0.500 320 Y N -0.002 120.357 120.300 0.098 0.000 2.588 320 Y HA 0.610 5.160 4.550 0.000 0.000 0.343 320 Y C -0.197 175.804 175.900 0.168 0.000 1.065 320 Y CA -0.966 57.220 58.100 0.143 0.000 1.038 320 Y CB 1.302 39.874 38.460 0.187 0.000 1.297 320 Y HN 0.567 nan 8.280 nan 0.000 0.467 321 K N 1.089 121.675 120.400 0.311 0.000 2.259 321 K HA 0.522 4.842 4.320 0.000 0.000 0.252 321 K C -1.507 175.201 176.600 0.180 0.000 0.936 321 K CA -0.696 55.712 56.287 0.202 0.000 0.810 321 K CB 1.029 33.595 32.500 0.110 0.000 1.143 321 K HN 0.552 nan 8.250 nan 0.000 0.427 322 F N 3.567 123.335 119.950 -0.304 0.000 2.502 322 F HA 0.300 4.828 4.527 0.000 0.000 0.371 322 F C 0.103 175.847 175.800 -0.093 0.000 1.083 322 F CA -0.528 57.242 58.000 -0.384 0.000 1.174 322 F CB 0.600 39.008 39.000 -0.986 0.000 1.096 322 F HN 0.619 nan 8.300 nan 0.000 0.545 323 A N 8.218 130.918 122.820 -0.200 0.000 3.012 323 A HA 0.452 4.772 4.320 0.000 0.000 0.295 323 A C -0.090 177.298 177.584 -0.326 0.000 1.338 323 A CA -0.259 51.664 52.037 -0.188 0.000 0.981 323 A CB -1.128 17.865 19.000 -0.013 0.000 1.091 323 A HN 0.629 nan 8.150 nan 0.000 0.602 324 I N 1.027 121.171 120.570 -0.710 0.000 2.466 324 I HA 0.420 4.590 4.170 0.000 0.000 0.289 324 I C -0.155 175.854 176.117 -0.180 0.000 1.026 324 I CA -0.363 60.650 61.300 -0.478 0.000 1.078 324 I CB 2.402 39.995 38.000 -0.677 0.000 1.249 324 I HN 0.333 nan 8.210 nan 0.000 0.429 325 S N 4.240 119.870 115.700 -0.117 0.000 2.607 325 S HA 0.529 4.999 4.470 0.000 0.000 0.273 325 S C -0.945 173.247 174.600 -0.680 0.000 1.148 325 S CA -1.067 56.892 58.200 -0.402 0.000 0.833 325 S CB 1.810 64.860 63.200 -0.249 0.000 1.130 325 S HN 0.627 nan 8.310 nan 0.000 0.470 326 Q N 0.458 119.601 119.800 -1.096 0.000 2.382 326 Q HA 0.690 5.030 4.340 0.000 0.000 0.229 326 Q C -0.348 175.478 176.000 -0.289 0.000 1.006 326 Q CA -0.628 54.774 55.803 -0.668 0.000 0.916 326 Q CB 0.741 29.129 28.738 -0.582 0.000 1.235 326 Q HN 0.634 nan 8.270 nan 0.000 0.512 327 S N -0.455 115.149 115.700 -0.161 0.000 2.546 327 S HA 0.343 4.813 4.470 0.000 0.000 0.274 327 S C -0.315 174.230 174.600 -0.092 0.000 1.121 327 S CA -0.270 57.861 58.200 -0.116 0.000 0.887 327 S CB 1.687 64.826 63.200 -0.101 0.000 1.094 327 S HN 0.709 nan 8.310 nan 0.000 0.474 328 S N 1.148 116.790 115.700 -0.097 0.000 2.539 328 S HA 0.149 4.619 4.470 0.000 0.000 0.221 328 S C 0.735 175.237 174.600 -0.164 0.000 0.987 328 S CA 0.398 58.538 58.200 -0.100 0.000 0.929 328 S CB -0.132 63.029 63.200 -0.064 0.000 0.832 328 S HN 0.940 nan 8.310 nan 0.000 0.492 329 T N -1.670 112.782 114.554 -0.171 0.000 3.380 329 T HA 0.629 4.979 4.350 0.000 0.000 0.289 329 T C 0.742 175.299 174.700 -0.239 0.000 1.012 329 T CA 0.009 61.982 62.100 -0.211 0.000 0.944 329 T CB -0.011 68.755 68.868 -0.171 0.000 1.172 329 T HN 1.217 nan 8.240 nan 0.000 0.502 330 G N 1.049 109.710 108.800 -0.232 0.000 2.655 330 G HA2 -0.018 3.942 3.960 0.000 0.000 0.680 330 G HA3 -0.018 3.942 3.960 0.000 0.000 0.680 330 G C -0.466 174.370 174.900 -0.107 0.000 1.302 330 G CA -0.666 44.326 45.100 -0.180 0.000 0.872 330 G HN 0.505 nan 8.290 nan 0.000 0.540 331 T N -0.075 114.445 114.554 -0.056 0.000 2.907 331 T HA 0.508 4.858 4.350 0.000 0.000 0.298 331 T C 0.312 174.981 174.700 -0.053 0.000 1.017 331 T CA 0.154 62.237 62.100 -0.028 0.000 1.118 331 T CB 1.393 70.267 68.868 0.009 0.000 0.948 331 T HN 1.175 nan 8.240 nan 0.000 0.531 332 V N 4.609 124.500 119.914 -0.038 0.000 2.443 332 V HA 0.321 4.441 4.120 0.000 0.000 0.293 332 V C -0.154 175.946 176.094 0.010 0.000 1.021 332 V CA -0.707 61.576 62.300 -0.028 0.000 0.848 332 V CB 1.469 33.266 31.823 -0.043 0.000 0.998 332 V HN 0.890 nan 8.190 nan 0.000 0.424 333 M N 4.540 124.165 119.600 0.042 0.000 2.319 333 M HA 0.414 4.894 4.480 0.000 0.000 0.343 333 M C 0.949 177.309 176.300 0.099 0.000 1.364 333 M CA 0.153 55.496 55.300 0.072 0.000 1.292 333 M CB 0.641 33.299 32.600 0.096 0.000 1.432 333 M HN 0.798 nan 8.290 nan 0.000 0.448 334 G N 1.041 109.889 108.800 0.080 0.000 2.509 334 G HA2 0.503 4.463 3.960 0.000 0.000 0.269 334 G HA3 0.503 4.463 3.960 0.000 0.000 0.269 334 G C 0.875 175.841 174.900 0.111 0.000 1.416 334 G CA -0.044 45.108 45.100 0.087 0.000 1.052 334 G HN 0.716 nan 8.290 nan 0.000 0.542 335 A N -1.428 121.460 122.820 0.114 0.000 1.978 335 A HA -0.015 4.305 4.320 0.000 0.000 0.220 335 A C 2.530 180.188 177.584 0.123 0.000 1.170 335 A CA 1.905 54.022 52.037 0.134 0.000 0.636 335 A CB -0.709 18.418 19.000 0.211 0.000 0.810 335 A HN 0.491 nan 8.150 nan 0.000 0.448 336 V N 0.337 120.318 119.914 0.111 0.000 2.282 336 V HA -0.290 3.830 4.120 0.000 0.000 0.249 336 V C 2.432 178.604 176.094 0.130 0.000 1.057 336 V CA 2.110 64.475 62.300 0.108 0.000 1.032 336 V CB -0.460 31.418 31.823 0.091 0.000 0.645 336 V HN 0.556 nan 8.190 nan 0.000 0.447 337 I N -0.927 119.739 120.570 0.159 0.000 2.235 337 I HA -0.192 3.978 4.170 0.000 0.000 0.241 337 I C 2.444 178.755 176.117 0.324 0.000 1.085 337 I CA 1.736 63.186 61.300 0.250 0.000 1.378 337 I CB -0.883 37.250 38.000 0.222 0.000 1.076 337 I HN 0.306 nan 8.210 nan 0.000 0.415 338 M N 0.174 119.921 119.600 0.245 0.000 2.260 338 M HA -0.225 4.255 4.480 0.000 0.000 0.261 338 M C 1.809 178.169 176.300 0.101 0.000 1.066 338 M CA 1.601 57.027 55.300 0.211 0.000 1.082 338 M CB -0.578 32.096 32.600 0.123 0.000 1.388 338 M HN 0.227 nan 8.290 nan 0.000 0.419 339 E N -0.088 120.136 120.200 0.041 0.000 2.409 339 E HA -0.089 4.261 4.350 0.000 0.000 0.198 339 E C 1.983 178.527 176.600 -0.093 0.000 1.024 339 E CA 0.702 57.087 56.400 -0.025 0.000 0.861 339 E CB -0.123 29.582 29.700 0.009 0.000 0.788 339 E HN 0.631 nan 8.360 nan 0.000 0.521 340 G N -0.100 108.561 108.800 -0.231 0.000 2.744 340 G HA2 0.064 4.024 3.960 0.000 0.000 0.211 340 G HA3 0.064 4.024 3.960 0.000 0.000 0.211 340 G C 0.206 174.449 174.900 -1.095 0.000 1.146 340 G CA -0.024 44.629 45.100 -0.746 0.000 0.787 340 G HN -0.003 nan 8.290 nan 0.000 0.534 341 F N -2.275 117.704 119.950 0.049 0.000 2.620 341 F HA 0.505 5.032 4.527 0.000 0.000 0.320 341 F C -0.949 174.903 175.800 0.088 0.000 1.069 341 F CA -1.826 56.218 58.000 0.073 0.000 0.953 341 F CB 1.357 40.450 39.000 0.155 0.000 1.322 341 F HN -0.113 nan 8.300 nan 0.000 0.479 342 Y N 2.115 122.480 120.300 0.109 0.000 2.350 342 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 342 Y C -0.959 174.820 175.900 -0.201 0.000 1.006 342 Y CA -1.465 56.612 58.100 -0.037 0.000 1.166 342 Y CB 0.710 39.145 38.460 -0.041 0.000 1.168 342 Y HN 0.304 nan 8.280 nan 0.000 0.502 343 V N 7.360 126.974 119.914 -0.499 0.000 2.409 343 V HA 0.371 4.491 4.120 0.000 0.000 0.291 343 V C -0.666 174.850 176.094 -0.964 0.000 1.020 343 V CA -1.038 60.752 62.300 -0.850 0.000 0.848 343 V CB 1.454 32.822 31.823 -0.759 0.000 0.990 343 V HN 0.535 nan 8.190 nan 0.000 0.430 344 V N 5.581 124.856 119.914 -1.064 0.000 2.333 344 V HA 0.405 4.525 4.120 0.000 0.000 0.274 344 V C -0.419 175.160 176.094 -0.858 0.000 1.028 344 V CA -0.272 61.538 62.300 -0.816 0.000 0.851 344 V CB 0.966 32.427 31.823 -0.603 0.000 1.000 344 V HN 0.716 nan 8.190 nan 0.000 0.456 345 F N 2.928 122.367 119.950 -0.851 0.000 2.451 345 F HA 0.274 4.801 4.527 0.000 0.000 0.356 345 F C 0.864 176.314 175.800 -0.584 0.000 1.178 345 F CA -0.420 57.024 58.000 -0.926 0.000 1.210 345 F CB 0.425 38.331 39.000 -1.824 0.000 1.504 345 F HN 0.425 nan 8.300 nan 0.000 0.598 346 D N 2.989 123.282 120.400 -0.178 0.000 2.551 346 D HA 0.086 4.726 4.640 0.000 0.000 0.223 346 D C 1.412 177.749 176.300 0.062 0.000 1.144 346 D CA 0.098 54.071 54.000 -0.046 0.000 1.025 346 D CB 0.236 41.022 40.800 -0.025 0.000 1.085 346 D HN 0.445 nan 8.370 nan 0.000 0.506 347 R N 1.518 122.090 120.500 0.120 0.000 2.120 347 R HA -0.109 4.231 4.340 0.000 0.000 0.234 347 R C 2.096 178.521 176.300 0.209 0.000 1.123 347 R CA 1.394 57.655 56.100 0.268 0.000 0.975 347 R CB -0.034 30.462 30.300 0.327 0.000 0.866 347 R HN 0.338 nan 8.270 nan 0.000 0.446 348 A N 1.198 124.107 122.820 0.148 0.000 1.933 348 A HA -0.141 4.179 4.320 0.000 0.000 0.218 348 A C 1.740 179.361 177.584 0.061 0.000 1.175 348 A CA 1.243 53.345 52.037 0.107 0.000 0.628 348 A CB -0.166 18.885 19.000 0.086 0.000 0.814 348 A HN 0.221 nan 8.150 nan 0.000 0.444 349 R N -1.503 119.014 120.500 0.029 0.000 2.468 349 R HA 0.213 4.553 4.340 0.000 0.000 0.280 349 R C -0.072 176.238 176.300 0.016 0.000 0.963 349 R CA 0.123 56.216 56.100 -0.012 0.000 1.083 349 R CB 0.063 30.306 30.300 -0.095 0.000 1.200 349 R HN 0.459 nan 8.270 nan 0.000 0.541 350 K N 2.082 122.528 120.400 0.076 0.000 3.451 350 K HA -0.238 4.082 4.320 0.000 0.000 0.273 350 K C -1.035 175.632 176.600 0.112 0.000 0.944 350 K CA 0.810 57.164 56.287 0.113 0.000 0.734 350 K CB -0.634 31.907 32.500 0.069 0.000 1.437 350 K HN 0.461 nan 8.250 nan 0.000 0.454 351 R N -0.097 120.471 120.500 0.114 0.000 2.734 351 R HA 0.635 4.975 4.340 0.000 0.000 0.271 351 R C -0.956 175.416 176.300 0.120 0.000 1.021 351 R CA -1.171 55.010 56.100 0.135 0.000 0.893 351 R CB 1.144 31.495 30.300 0.084 0.000 1.244 351 R HN 0.076 nan 8.270 nan 0.000 0.464 352 I N 1.058 121.702 120.570 0.124 0.000 2.466 352 I HA 0.436 4.606 4.170 0.000 0.000 0.289 352 I C -0.030 175.971 176.117 -0.194 0.000 1.026 352 I CA -0.918 60.273 61.300 -0.181 0.000 1.078 352 I CB 2.303 40.130 38.000 -0.289 0.000 1.249 352 I HN 0.879 nan 8.210 nan 0.000 0.429 353 G N 5.322 113.767 108.800 -0.593 0.000 2.389 353 G HA2 0.709 4.669 3.960 0.000 0.000 0.328 353 G HA3 0.709 4.669 3.960 0.000 0.000 0.328 353 G C -1.309 173.024 174.900 -0.945 0.000 1.133 353 G CA -0.202 44.265 45.100 -1.056 0.000 0.891 353 G HN 0.333 nan 8.290 nan 0.000 0.485 354 F N 0.514 120.118 119.950 -0.577 0.000 2.529 354 F HA 0.716 5.243 4.527 0.000 0.000 0.320 354 F C 0.393 176.040 175.800 -0.255 0.000 1.118 354 F CA -0.558 57.231 58.000 -0.351 0.000 0.915 354 F CB 2.698 41.542 39.000 -0.259 0.000 1.161 354 F HN 0.713 nan 8.300 nan 0.000 0.445 355 A N 1.712 124.566 122.820 0.058 0.000 2.539 355 A HA 0.760 5.080 4.320 0.000 0.000 0.296 355 A C -1.369 176.429 177.584 0.356 0.000 1.073 355 A CA -0.852 51.265 52.037 0.134 0.000 0.700 355 A CB 1.205 20.131 19.000 -0.122 0.000 1.296 355 A HN 0.454 nan 8.150 nan 0.000 0.405 356 V N 1.854 121.958 119.914 0.316 0.000 2.540 356 V HA 0.203 4.323 4.120 0.000 0.000 0.297 356 V C 1.235 177.411 176.094 0.136 0.000 1.024 356 V CA 0.525 62.923 62.300 0.163 0.000 1.105 356 V CB 1.019 32.866 31.823 0.040 0.000 0.938 356 V HN 0.946 nan 8.190 nan 0.000 0.482 357 S N 4.318 120.031 115.700 0.021 0.000 2.564 357 S HA 0.347 4.817 4.470 0.000 0.000 0.278 357 S C 1.256 175.946 174.600 0.150 0.000 1.333 357 S CA -0.126 58.133 58.200 0.097 0.000 1.048 357 S CB 1.232 64.460 63.200 0.047 0.000 0.900 357 S HN 1.000 nan 8.310 nan 0.000 0.505 358 A N 3.092 125.958 122.820 0.077 0.000 2.209 358 A HA 0.043 4.363 4.320 0.000 0.000 0.212 358 A C 1.767 179.375 177.584 0.041 0.000 1.158 358 A CA 0.914 52.980 52.037 0.049 0.000 0.742 358 A CB -1.074 17.909 19.000 -0.029 0.000 0.790 358 A HN 1.230 nan 8.150 nan 0.000 0.472 359 c N -0.952 117.675 118.600 0.046 0.000 3.125 359 c HA 0.351 4.921 4.570 0.000 0.000 0.284 359 c C 0.830 174.927 174.090 0.011 0.000 1.386 359 c CA -0.331 56.001 56.329 0.006 0.000 1.763 359 c CB -1.881 40.620 42.510 -0.015 0.000 2.377 359 c HN 0.664 nan 8.230 nan 0.000 0.620 360 H N 0.787 119.832 119.070 -0.042 0.000 2.707 360 H HA 0.474 5.030 4.556 0.000 0.000 0.359 360 H C -0.707 174.614 175.328 -0.012 0.000 1.113 360 H CA 0.039 56.045 56.048 -0.069 0.000 1.422 360 H CB 0.825 30.494 29.762 -0.154 0.000 1.443 360 H HN 0.166 nan 8.280 nan 0.000 0.591 361 V N 6.352 126.183 119.914 -0.139 0.000 2.530 361 V HA 0.172 4.292 4.120 0.000 0.000 0.282 361 V C 0.714 176.647 176.094 -0.269 0.000 1.048 361 V CA 0.059 62.205 62.300 -0.258 0.000 0.997 361 V CB 0.274 31.976 31.823 -0.201 0.000 0.987 361 V HN 1.049 nan 8.190 nan 0.000 0.477 362 H N 2.722 121.551 119.070 -0.400 0.000 3.110 362 H HA 0.691 5.247 4.556 0.000 0.000 0.277 362 H C -1.488 173.643 175.328 -0.330 0.000 1.571 362 H CA -0.764 55.072 56.048 -0.353 0.000 1.206 362 H CB 1.683 31.270 29.762 -0.291 0.000 1.852 362 H HN 0.625 nan 8.280 nan 0.000 0.629 363 D N -1.360 118.990 120.400 -0.083 0.000 2.758 363 D HA 0.114 4.754 4.640 0.000 0.000 0.279 363 D C 0.655 176.949 176.300 -0.010 0.000 1.111 363 D CA -0.782 53.145 54.000 -0.123 0.000 1.109 363 D CB 1.291 42.059 40.800 -0.053 0.000 1.428 363 D HN 0.665 nan 8.370 nan 0.000 0.586 364 E N -1.301 118.765 120.200 -0.223 0.000 2.427 364 E HA -0.017 4.333 4.350 0.000 0.000 0.196 364 E C 0.524 176.856 176.600 -0.448 0.000 1.028 364 E CA 0.547 56.715 56.400 -0.386 0.000 0.864 364 E CB -0.081 29.240 29.700 -0.632 0.000 0.813 364 E HN 0.497 nan 8.360 nan 0.000 0.514 365 F N -0.063 119.921 119.950 0.057 0.000 2.678 365 F HA 0.307 4.834 4.527 0.000 0.000 0.291 365 F C 0.842 176.668 175.800 0.043 0.000 1.123 365 F CA -0.047 57.982 58.000 0.048 0.000 1.395 365 F CB 0.561 39.593 39.000 0.052 0.000 1.121 365 F HN -0.277 nan 8.300 nan 0.000 0.592 366 R N -0.587 120.025 120.500 0.187 0.000 2.707 366 R HA 0.576 4.916 4.340 0.000 0.000 0.272 366 R C -0.905 175.429 176.300 0.055 0.000 1.011 366 R CA -0.679 55.491 56.100 0.117 0.000 0.893 366 R CB 2.073 32.452 30.300 0.132 0.000 1.233 366 R HN -0.030 nan 8.270 nan 0.000 0.464 367 T N -2.088 112.477 114.554 0.019 0.000 2.883 367 T HA 0.732 5.082 4.350 0.000 0.000 0.296 367 T C -0.080 174.643 174.700 0.039 0.000 1.117 367 T CA -0.906 61.209 62.100 0.026 0.000 1.006 367 T CB 1.811 70.600 68.868 -0.133 0.000 1.191 367 T HN 0.666 nan 8.240 nan 0.000 0.508 368 A N 0.674 123.467 122.820 -0.045 0.000 2.429 368 A HA 0.757 5.077 4.320 0.000 0.000 0.242 368 A C 0.518 178.017 177.584 -0.142 0.000 1.088 368 A CA -0.064 51.813 52.037 -0.266 0.000 0.784 368 A CB -0.595 17.915 19.000 -0.816 0.000 1.038 368 A HN 1.862 nan 8.150 nan 0.000 0.501 369 A N -0.263 122.590 122.820 0.054 0.000 2.594 369 A HA 0.641 4.961 4.320 0.000 0.000 0.295 369 A C -1.295 176.405 177.584 0.193 0.000 1.071 369 A CA -0.395 51.704 52.037 0.104 0.000 0.685 369 A CB 1.444 20.474 19.000 0.050 0.000 1.285 369 A HN 1.407 nan 8.150 nan 0.000 0.405 370 V N 1.684 121.682 119.914 0.139 0.000 2.482 370 V HA 0.569 4.689 4.120 0.000 0.000 0.295 370 V C -0.526 175.549 176.094 -0.033 0.000 1.026 370 V CA -0.301 62.035 62.300 0.060 0.000 0.856 370 V CB 1.243 33.168 31.823 0.170 0.000 1.001 370 V HN 0.973 nan 8.190 nan 0.000 0.424 371 E N 2.364 122.440 120.200 -0.207 0.000 2.393 371 E HA 0.886 5.236 4.350 0.000 0.000 0.273 371 E C -0.136 176.058 176.600 -0.677 0.000 0.918 371 E CA -0.800 55.429 56.400 -0.285 0.000 0.773 371 E CB 2.985 32.653 29.700 -0.052 0.000 1.275 371 E HN 0.911 nan 8.360 nan 0.000 0.451 372 G N 1.076 109.342 108.800 -0.890 0.000 2.322 372 G HA2 0.372 4.332 3.960 0.000 0.000 0.295 372 G HA3 0.372 4.332 3.960 0.000 0.000 0.295 372 G C -3.038 171.474 174.900 -0.648 0.000 1.369 372 G CA -0.758 43.569 45.100 -1.290 0.000 0.821 372 G HN 0.371 nan 8.290 nan 0.000 0.536 373 P HA 0.789 nan 4.420 nan 0.000 0.283 373 P C -1.527 175.367 177.300 -0.677 0.000 1.278 373 P CA -0.621 62.211 63.100 -0.446 0.000 0.834 373 P CB 1.453 33.196 31.700 0.073 0.000 1.150 374 F N -1.239 118.730 119.950 0.032 0.000 2.540 374 F HA 0.261 4.788 4.527 0.000 0.000 0.317 374 F C 0.206 176.039 175.800 0.055 0.000 1.104 374 F CA -1.184 56.848 58.000 0.054 0.000 0.913 374 F CB 1.898 40.955 39.000 0.095 0.000 1.170 374 F HN -0.102 nan 8.300 nan 0.000 0.450 375 V N 2.924 122.955 119.914 0.195 0.000 2.403 375 V HA 0.212 4.332 4.120 0.000 0.000 0.265 375 V C -0.094 176.068 176.094 0.113 0.000 1.034 375 V CA 0.362 62.739 62.300 0.127 0.000 1.036 375 V CB 0.084 31.960 31.823 0.087 0.000 1.032 375 V HN 0.817 nan 8.190 nan 0.000 0.478 376 T N 6.971 121.587 114.554 0.103 0.000 2.848 376 T HA 0.662 5.012 4.350 0.000 0.000 0.285 376 T C -0.357 174.373 174.700 0.051 0.000 0.995 376 T CA -0.464 61.674 62.100 0.063 0.000 0.970 376 T CB 1.466 70.376 68.868 0.069 0.000 0.976 376 T HN 0.297 nan 8.240 nan 0.000 0.441 377 L N 1.550 122.790 121.223 0.029 0.000 2.332 377 L HA 0.501 4.841 4.340 0.000 0.000 0.269 377 L C 0.150 177.032 176.870 0.021 0.000 1.016 377 L CA -1.100 53.756 54.840 0.026 0.000 0.809 377 L CB 0.750 42.820 42.059 0.018 0.000 1.280 377 L HN 0.673 nan 8.230 nan 0.000 0.447 378 D N 1.551 121.964 120.400 0.022 0.000 2.706 378 D HA -0.224 4.416 4.640 0.000 0.000 0.230 378 D C 1.105 177.419 176.300 0.023 0.000 1.184 378 D CA 0.795 54.806 54.000 0.018 0.000 0.628 378 D CB -0.343 40.462 40.800 0.008 0.000 1.019 378 D HN 0.587 nan 8.370 nan 0.000 0.415 379 M N -0.600 119.020 119.600 0.034 0.000 2.296 379 M HA -0.139 4.341 4.480 0.000 0.000 0.265 379 M C 2.212 178.540 176.300 0.046 0.000 1.064 379 M CA 1.179 56.504 55.300 0.042 0.000 1.109 379 M CB -0.119 32.514 32.600 0.055 0.000 1.396 379 M HN 0.120 nan 8.290 nan 0.000 0.430 380 E N 1.050 121.275 120.200 0.041 0.000 2.160 380 E HA -0.245 4.105 4.350 0.000 0.000 0.195 380 E C 1.036 177.656 176.600 0.034 0.000 0.991 380 E CA 1.253 57.677 56.400 0.039 0.000 0.810 380 E CB 0.021 29.739 29.700 0.029 0.000 0.742 380 E HN 0.421 nan 8.360 nan 0.000 0.466 381 D N -0.211 120.204 120.400 0.025 0.000 2.348 381 D HA -0.075 4.565 4.640 0.000 0.000 0.216 381 D C 1.471 177.788 176.300 0.030 0.000 0.970 381 D CA 0.460 54.470 54.000 0.017 0.000 0.889 381 D CB -0.068 40.734 40.800 0.005 0.000 0.912 381 D HN 0.317 nan 8.370 nan 0.000 0.524 382 c N 0.603 119.230 118.600 0.046 0.000 2.468 382 c HA 0.151 4.721 4.570 0.000 0.000 0.277 382 c C 1.659 175.812 174.090 0.105 0.000 1.400 382 c CA -0.295 56.073 56.329 0.065 0.000 1.770 382 c CB -0.939 41.618 42.510 0.079 0.000 1.905 382 c HN 0.203 nan 8.230 nan 0.000 0.519 383 G N -0.812 108.049 108.800 0.101 0.000 2.406 383 G HA2 0.355 4.315 3.960 0.000 0.000 0.251 383 G HA3 0.355 4.315 3.960 0.000 0.000 0.251 383 G C -0.839 174.157 174.900 0.160 0.000 1.271 383 G CA 0.050 45.231 45.100 0.136 0.000 0.859 383 G HN 0.425 nan 8.290 nan 0.000 0.540 384 Y N 2.601 122.962 120.300 0.101 0.000 2.301 384 Y HA 0.382 4.932 4.550 0.000 0.000 0.325 384 Y C 0.344 176.299 175.900 0.092 0.000 1.203 384 Y CA -0.614 57.554 58.100 0.114 0.000 1.255 384 Y CB 0.924 39.490 38.460 0.177 0.000 1.232 384 Y HN 0.500 nan 8.280 nan 0.000 0.501 385 N N 0.000 118.248 118.700 -0.754 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.751 53.050 -0.498 0.000 0.885 385 N CB 0.000 38.312 38.487 -0.292 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667