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 3duy_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGXXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXXXDDcY 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 0.000 176.664 176.600 0.106 0.000 1.382 1 E CA 0.000 56.452 56.400 0.087 0.000 0.976 1 E CB 0.000 29.753 29.700 0.088 0.000 0.812 2 M N 1.135 120.790 119.600 0.092 0.000 2.414 2 M HA 0.168 4.694 4.480 0.075 0.000 0.251 2 M C 0.513 176.851 176.300 0.064 0.000 1.116 2 M CA 0.245 55.603 55.300 0.097 0.000 1.056 2 M CB 1.148 33.814 32.600 0.110 0.000 1.388 2 M HN -0.190 nan 8.290 nan 0.000 0.487 3 V N 2.333 122.275 119.914 0.046 0.000 2.673 3 V HA -0.104 4.061 4.120 0.075 0.000 0.303 3 V C 0.644 176.734 176.094 -0.008 0.000 1.046 3 V CA 0.926 63.238 62.300 0.021 0.000 1.126 3 V CB 0.506 32.335 31.823 0.009 0.000 0.934 3 V HN 0.572 nan 8.190 nan 0.000 0.487 4 D N 2.485 122.876 120.400 -0.016 0.000 3.068 4 D HA -0.174 4.511 4.640 0.075 0.000 0.218 4 D C 0.946 177.200 176.300 -0.078 0.000 1.145 4 D CA 1.136 55.111 54.000 -0.042 0.000 0.896 4 D CB -0.908 39.860 40.800 -0.053 0.000 1.105 4 D HN 0.884 nan 8.370 nan 0.000 0.423 5 N N 0.127 118.797 118.700 -0.051 0.000 2.398 5 N HA 0.030 4.815 4.740 0.075 0.000 0.188 5 N C 0.378 175.862 175.510 -0.043 0.000 1.122 5 N CA 0.194 53.206 53.050 -0.063 0.000 0.866 5 N CB -0.025 38.480 38.487 0.031 0.000 0.970 5 N HN 0.373 nan 8.380 nan 0.000 0.462 6 L N 0.381 121.575 121.223 -0.048 0.000 2.325 6 L HA 0.543 4.928 4.340 0.075 0.000 0.278 6 L C 0.319 177.102 176.870 -0.146 0.000 1.023 6 L CA -0.802 53.994 54.840 -0.073 0.000 0.811 6 L CB 1.638 43.701 42.059 0.007 0.000 1.249 6 L HN -0.058 nan 8.230 nan 0.000 0.431 7 R N 0.824 121.079 120.500 -0.409 0.000 2.888 7 R HA 0.882 5.268 4.340 0.075 0.000 0.264 7 R C -0.605 175.238 176.300 -0.761 0.000 1.045 7 R CA -0.932 54.866 56.100 -0.502 0.000 0.962 7 R CB 2.430 32.446 30.300 -0.473 0.000 1.210 7 R HN 0.808 nan 8.270 nan 0.000 0.479 8 G N 0.506 109.055 108.800 -0.419 0.000 2.550 8 G HA2 0.363 4.368 3.960 0.075 0.000 0.293 8 G HA3 0.363 4.368 3.960 0.075 0.000 0.293 8 G C -1.736 173.110 174.900 -0.090 0.000 1.402 8 G CA -0.784 44.162 45.100 -0.257 0.000 0.784 8 G HN 0.263 nan 8.290 nan 0.000 0.482 9 K N 0.418 120.806 120.400 -0.020 0.000 2.270 9 K HA 0.585 4.950 4.320 0.075 0.000 0.255 9 K C 0.084 176.630 176.600 -0.089 0.000 0.936 9 K CA -0.590 55.675 56.287 -0.037 0.000 0.809 9 K CB 2.114 34.622 32.500 0.013 0.000 1.131 9 K HN 0.504 nan 8.250 nan 0.000 0.427 10 S N 1.008 116.661 115.700 -0.079 0.000 2.593 10 S HA 0.085 4.600 4.470 0.075 0.000 0.300 10 S C 1.234 175.816 174.600 -0.031 0.000 1.267 10 S CA 1.439 59.602 58.200 -0.062 0.000 1.065 10 S CB -0.401 62.787 63.200 -0.020 0.000 0.807 10 S HN 0.882 nan 8.310 nan 0.000 0.499 11 G N 4.009 112.798 108.800 -0.017 0.000 2.168 11 G HA2 -0.256 3.749 3.960 0.075 0.000 0.263 11 G HA3 -0.256 3.749 3.960 0.075 0.000 0.263 11 G C 0.403 175.319 174.900 0.027 0.000 0.977 11 G CA 0.785 45.895 45.100 0.016 0.000 0.659 11 G HN 0.768 nan 8.290 nan 0.000 0.533 12 Q N -0.533 119.283 119.800 0.027 0.000 2.149 12 Q HA 0.462 4.847 4.340 0.075 0.000 0.221 12 Q C 1.023 177.161 176.000 0.229 0.000 0.807 12 Q CA 0.227 56.102 55.803 0.120 0.000 1.000 12 Q CB 1.526 30.319 28.738 0.091 0.000 1.157 12 Q HN 1.659 nan 8.270 nan 0.000 0.487 13 G N 0.849 109.683 108.800 0.056 0.000 2.662 13 G HA2 -0.226 3.780 3.960 0.075 0.000 0.686 13 G HA3 -0.226 3.780 3.960 0.075 0.000 0.686 13 G C -1.376 173.475 174.900 -0.081 0.000 1.271 13 G CA -0.979 44.137 45.100 0.026 0.000 0.816 13 G HN 0.133 nan 8.290 nan 0.000 0.608 14 Y N 0.146 120.428 120.300 -0.030 0.000 2.360 14 Y HA 0.676 5.272 4.550 0.076 0.000 0.337 14 Y C 0.677 176.539 175.900 -0.064 0.000 1.039 14 Y CA -0.315 57.743 58.100 -0.070 0.000 1.109 14 Y CB 1.731 40.139 38.460 -0.086 0.000 1.201 14 Y HN 0.789 nan 8.280 nan 0.000 0.458 15 Y N 0.286 120.628 120.300 0.070 0.000 2.536 15 Y HA 0.833 5.433 4.550 0.084 0.000 0.347 15 Y C -1.497 174.431 175.900 0.047 0.000 1.000 15 Y CA -1.701 56.407 58.100 0.014 0.000 1.051 15 Y CB 0.953 39.451 38.460 0.063 0.000 1.259 15 Y HN 0.432 nan 8.280 nan 0.000 0.468 16 V N 1.656 121.686 119.914 0.194 0.000 2.815 16 V HA 0.417 4.582 4.120 0.075 0.000 0.314 16 V C -0.760 175.453 176.094 0.199 0.000 1.064 16 V CA -0.878 61.500 62.300 0.131 0.000 0.952 16 V CB 1.829 33.674 31.823 0.037 0.000 1.020 16 V HN 0.991 nan 8.190 nan 0.000 0.439 17 E N 4.815 125.130 120.200 0.192 0.000 2.283 17 E HA 0.523 4.918 4.350 0.075 0.000 0.278 17 E C -0.891 175.767 176.600 0.096 0.000 1.027 17 E CA -0.337 56.168 56.400 0.176 0.000 0.843 17 E CB 1.013 30.840 29.700 0.213 0.000 1.062 17 E HN 0.686 nan 8.360 nan 0.000 0.401 18 M N 1.903 121.544 119.600 0.069 0.000 2.631 18 M HA 0.341 4.866 4.480 0.075 0.000 0.288 18 M C -0.679 175.644 176.300 0.037 0.000 1.260 18 M CA -0.969 54.346 55.300 0.026 0.000 0.842 18 M CB 2.490 35.083 32.600 -0.012 0.000 1.743 18 M HN 0.567 nan 8.290 nan 0.000 0.461 19 T N -0.403 114.168 114.554 0.030 0.000 2.876 19 T HA 0.822 5.218 4.350 0.075 0.000 0.289 19 T C -0.736 173.990 174.700 0.044 0.000 1.014 19 T CA -0.786 61.335 62.100 0.035 0.000 0.986 19 T CB 1.582 70.469 68.868 0.030 0.000 1.021 19 T HN 0.685 nan 8.240 nan 0.000 0.458 20 V N -0.941 118.991 119.914 0.030 0.000 2.735 20 V HA 0.993 5.159 4.120 0.075 0.000 0.310 20 V C 0.467 176.618 176.094 0.095 0.000 1.061 20 V CA 0.091 62.401 62.300 0.017 0.000 0.913 20 V CB 0.592 32.295 31.823 -0.200 0.000 1.005 20 V HN 2.027 nan 8.190 nan 0.000 0.428 21 G N 3.098 111.982 108.800 0.139 0.000 2.756 21 G HA2 0.143 4.149 3.960 0.075 0.000 0.678 21 G HA3 0.143 4.149 3.960 0.075 0.000 0.678 21 G C -0.448 174.527 174.900 0.126 0.000 1.349 21 G CA -0.334 44.881 45.100 0.192 0.000 0.847 21 G HN 1.869 nan 8.290 nan 0.000 0.548 22 S N 2.305 118.075 115.700 0.116 0.000 2.707 22 S HA 0.720 5.235 4.470 0.075 0.000 0.303 22 S C -2.219 172.419 174.600 0.064 0.000 1.132 22 S CA -0.740 57.506 58.200 0.077 0.000 1.046 22 S CB 2.657 65.898 63.200 0.068 0.000 1.004 22 S HN 0.820 nan 8.310 nan 0.000 0.483 23 P HA 0.303 nan 4.420 nan 0.000 0.272 23 P C -2.917 174.414 177.300 0.051 0.000 1.230 23 P CA -1.685 61.440 63.100 0.041 0.000 0.788 23 P CB -0.836 30.879 31.700 0.026 0.000 0.949 24 P HA 0.090 nan 4.420 nan 0.000 0.263 24 P C -0.497 176.830 177.300 0.046 0.000 1.195 24 P CA 0.637 63.765 63.100 0.048 0.000 0.762 24 P CB 0.098 31.818 31.700 0.033 0.000 0.799 25 Q N 1.631 121.468 119.800 0.063 0.000 2.290 25 Q HA 0.331 4.716 4.340 0.075 0.000 0.259 25 Q C -0.235 175.790 176.000 0.042 0.000 0.941 25 Q CA -0.456 55.380 55.803 0.055 0.000 0.912 25 Q CB 1.088 29.888 28.738 0.103 0.000 1.244 25 Q HN 0.342 nan 8.270 nan 0.000 0.441 26 T N 3.739 118.311 114.554 0.030 0.000 2.817 26 T HA 0.547 4.942 4.350 0.075 0.000 0.293 26 T C -0.267 174.454 174.700 0.035 0.000 0.964 26 T CA -0.250 61.870 62.100 0.033 0.000 1.085 26 T CB 0.314 69.201 68.868 0.032 0.000 0.921 26 T HN 0.335 nan 8.240 nan 0.000 0.502 27 L N 3.108 124.359 121.223 0.048 0.000 2.466 27 L HA 0.477 4.862 4.340 0.075 0.000 0.258 27 L C -0.559 176.359 176.870 0.079 0.000 0.973 27 L CA -1.265 53.607 54.840 0.053 0.000 0.826 27 L CB 2.170 44.257 42.059 0.047 0.000 1.372 27 L HN 0.438 nan 8.230 nan 0.000 0.409 28 N N 2.908 121.648 118.700 0.067 0.000 2.434 28 N HA 0.489 5.274 4.740 0.075 0.000 0.272 28 N C -0.988 174.609 175.510 0.145 0.000 1.040 28 N CA -0.303 52.802 53.050 0.091 0.000 0.956 28 N CB 1.719 40.107 38.487 -0.165 0.000 1.108 28 N HN 0.302 nan 8.380 nan 0.000 0.481 29 I N 2.680 123.356 120.570 0.178 0.000 2.418 29 I HA 0.252 4.468 4.170 0.075 0.000 0.287 29 I C 0.253 176.388 176.117 0.029 0.000 1.008 29 I CA -0.859 60.516 61.300 0.124 0.000 1.104 29 I CB 1.395 39.469 38.000 0.122 0.000 1.264 29 I HN 0.316 nan 8.210 nan 0.000 0.438 30 L N 7.989 129.089 121.223 -0.206 0.000 2.490 30 L HA 0.178 4.563 4.340 0.075 0.000 0.274 30 L C 0.168 176.898 176.870 -0.233 0.000 1.201 30 L CA -0.069 54.518 54.840 -0.422 0.000 0.869 30 L CB 0.846 42.237 42.059 -1.114 0.000 1.123 30 L HN 0.478 nan 8.230 nan 0.000 0.484 31 V N 1.613 121.429 119.914 -0.163 0.000 2.385 31 V HA 0.442 4.607 4.120 0.075 0.000 0.269 31 V C -0.554 175.450 176.094 -0.150 0.000 1.043 31 V CA -0.514 61.691 62.300 -0.158 0.000 0.906 31 V CB 1.087 32.824 31.823 -0.143 0.000 0.995 31 V HN 0.826 nan 8.190 nan 0.000 0.467 32 D N 3.725 124.041 120.400 -0.139 0.000 2.420 32 D HA 0.348 5.033 4.640 0.075 0.000 0.255 32 D C 1.194 177.470 176.300 -0.041 0.000 1.185 32 D CA 0.217 54.169 54.000 -0.078 0.000 0.904 32 D CB 1.792 42.561 40.800 -0.052 0.000 1.102 32 D HN 0.802 nan 8.370 nan 0.000 0.534 33 T N -0.285 114.247 114.554 -0.038 0.000 3.160 33 T HA 0.095 4.490 4.350 0.075 0.000 0.257 33 T C 1.635 176.464 174.700 0.215 0.000 1.147 33 T CA 0.299 62.432 62.100 0.055 0.000 1.064 33 T CB 0.197 68.995 68.868 -0.116 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.867 109.765 108.800 0.164 0.000 3.042 34 G HA2 0.409 4.414 3.960 0.075 0.000 0.212 34 G HA3 0.409 4.414 3.960 0.075 0.000 0.212 34 G C 0.396 175.422 174.900 0.211 0.000 1.166 34 G CA 0.171 45.412 45.100 0.235 0.000 0.767 34 G HN 0.795 nan 8.290 nan 0.000 0.546 35 S N -2.198 113.580 115.700 0.130 0.000 2.752 35 S HA 0.647 5.162 4.470 0.075 0.000 0.284 35 S C -0.072 174.556 174.600 0.047 0.000 1.189 35 S CA -0.142 58.113 58.200 0.091 0.000 0.835 35 S CB 1.693 65.059 63.200 0.277 0.000 1.192 35 S HN -0.064 nan 8.310 nan 0.000 0.506 36 S N 0.036 115.766 115.700 0.050 0.000 2.893 36 S HA 0.383 4.898 4.470 0.075 0.000 0.258 36 S C -0.622 174.056 174.600 0.130 0.000 1.034 36 S CA -0.427 57.806 58.200 0.055 0.000 1.167 36 S CB -0.291 62.910 63.200 0.002 0.000 1.137 36 S HN 0.678 nan 8.310 nan 0.000 0.650 37 N N 1.305 120.120 118.700 0.192 0.000 2.421 37 N HA 0.449 5.234 4.740 0.075 0.000 0.285 37 N C -1.248 174.476 175.510 0.355 0.000 1.027 37 N CA -0.380 52.837 53.050 0.279 0.000 0.918 37 N CB 0.963 39.655 38.487 0.342 0.000 1.152 37 N HN 0.276 nan 8.380 nan 0.000 0.485 38 F N 2.220 122.253 119.950 0.139 0.000 2.404 38 F HA 0.641 5.216 4.527 0.079 0.000 0.358 38 F C -0.280 175.533 175.800 0.020 0.000 1.120 38 F CA -0.605 57.431 58.000 0.060 0.000 1.144 38 F CB 0.368 39.396 39.000 0.046 0.000 1.133 38 F HN 0.452 nan 8.300 nan 0.000 0.495 39 A N 5.697 128.346 122.820 -0.286 0.000 2.515 39 A HA 0.732 5.097 4.320 0.075 0.000 0.298 39 A C -1.512 175.781 177.584 -0.486 0.000 1.059 39 A CA -0.526 51.185 52.037 -0.543 0.000 0.698 39 A CB 1.704 20.190 19.000 -0.856 0.000 1.289 39 A HN 0.988 nan 8.150 nan 0.000 0.404 40 V N -0.570 119.086 119.914 -0.430 0.000 2.841 40 V HA 0.913 5.078 4.120 0.075 0.000 0.310 40 V C 0.401 176.496 176.094 0.001 0.000 1.090 40 V CA -0.247 61.955 62.300 -0.164 0.000 0.930 40 V CB 1.229 32.904 31.823 -0.245 0.000 1.014 40 V HN 1.848 nan 8.190 nan 0.000 0.425 41 G N 1.870 110.781 108.800 0.185 0.000 2.265 41 G HA2 0.490 4.495 3.960 0.075 0.000 0.240 41 G HA3 0.490 4.495 3.960 0.075 0.000 0.240 41 G C 0.563 175.537 174.900 0.123 0.000 1.270 41 G CA 0.239 45.420 45.100 0.135 0.000 0.901 41 G HN 2.018 nan 8.290 nan 0.000 0.507 42 A N 1.424 124.266 122.820 0.037 0.000 2.624 42 A HA 0.787 5.152 4.320 0.075 0.000 0.287 42 A C 0.694 178.152 177.584 -0.211 0.000 1.087 42 A CA 0.798 52.873 52.037 0.064 0.000 0.964 42 A CB 0.143 19.171 19.000 0.047 0.000 1.231 42 A HN 1.922 nan 8.150 nan 0.000 0.551 43 A N -0.077 122.405 122.820 -0.563 0.000 2.606 43 A HA 0.762 5.127 4.320 0.075 0.000 0.293 43 A C -3.308 173.685 177.584 -0.986 0.000 1.082 43 A CA -1.415 50.133 52.037 -0.813 0.000 0.685 43 A CB 0.474 19.282 19.000 -0.320 0.000 1.284 43 A HN 0.008 nan 8.150 nan 0.000 0.408 44 P HA 0.273 nan 4.420 nan 0.000 0.266 44 P C -0.801 176.385 177.300 -0.190 0.000 1.195 44 P CA 0.655 63.521 63.100 -0.390 0.000 0.768 44 P CB 0.197 31.789 31.700 -0.181 0.000 0.838 45 H N 2.624 121.551 119.070 -0.240 0.000 3.085 45 H HA 0.188 4.782 4.556 0.064 0.000 0.356 45 H C -2.211 172.979 175.328 -0.229 0.000 1.178 45 H CA -1.682 54.222 56.048 -0.241 0.000 1.214 45 H CB 2.010 31.593 29.762 -0.299 0.000 1.881 45 H HN 0.133 nan 8.280 nan 0.000 0.538 46 P HA -0.060 nan 4.420 nan 0.000 0.217 46 P C 0.944 178.262 177.300 0.030 0.000 1.148 46 P CA 1.371 64.289 63.100 -0.303 0.000 0.828 46 P CB 0.007 31.369 31.700 -0.564 0.000 0.783 47 F N -2.118 117.904 119.950 0.121 0.000 2.727 47 F HA 0.182 4.751 4.527 0.070 0.000 0.302 47 F C 0.930 176.519 175.800 -0.352 0.000 1.097 47 F CA -0.613 57.331 58.000 -0.094 0.000 1.330 47 F CB 0.294 39.287 39.000 -0.012 0.000 1.084 47 F HN -0.223 nan 8.300 nan 0.000 0.578 48 L N 0.009 121.145 121.223 -0.145 0.000 2.295 48 L HA 0.247 4.632 4.340 0.075 0.000 0.285 48 L C 0.599 177.353 176.870 -0.194 0.000 1.035 48 L CA -0.348 54.320 54.840 -0.286 0.000 0.806 48 L CB 1.330 43.207 42.059 -0.303 0.000 1.214 48 L HN 0.134 nan 8.230 nan 0.000 0.426 49 H N 2.217 121.253 119.070 -0.057 0.000 2.547 49 H HA 0.128 4.716 4.556 0.054 0.000 0.272 49 H C 0.089 175.400 175.328 -0.027 0.000 0.971 49 H CA 0.063 56.091 56.048 -0.033 0.000 1.245 49 H CB 0.461 30.191 29.762 -0.054 0.000 1.440 49 H HN 0.493 nan 8.280 nan 0.000 0.540 50 R N -0.590 119.955 120.500 0.074 0.000 2.752 50 R HA 0.376 4.761 4.340 0.075 0.000 0.271 50 R C -1.860 174.478 176.300 0.064 0.000 1.026 50 R CA -1.070 55.028 56.100 -0.004 0.000 0.901 50 R CB 1.554 31.831 30.300 -0.039 0.000 1.243 50 R HN 0.085 nan 8.270 nan 0.000 0.463 51 Y N -2.217 118.067 120.300 -0.026 0.000 2.725 51 Y HA 0.500 5.039 4.550 -0.018 0.000 0.333 51 Y C -1.726 174.211 175.900 0.062 0.000 1.242 51 Y CA -1.683 56.409 58.100 -0.013 0.000 1.059 51 Y CB 0.624 39.051 38.460 -0.055 0.000 1.306 51 Y HN 0.594 nan 8.280 nan 0.000 0.454 52 Y N 2.650 123.042 120.300 0.155 0.000 2.402 52 Y HA 0.397 4.990 4.550 0.071 0.000 0.333 52 Y C -0.635 175.310 175.900 0.076 0.000 1.076 52 Y CA -0.866 57.259 58.100 0.042 0.000 1.299 52 Y CB 0.959 39.421 38.460 0.004 0.000 1.197 52 Y HN 0.669 nan 8.280 nan 0.000 0.517 53 Q N 7.044 126.719 119.800 -0.208 0.000 2.462 53 Q HA 0.296 4.681 4.340 0.075 0.000 0.247 53 Q C 0.809 176.466 176.000 -0.572 0.000 1.044 53 Q CA -0.462 55.150 55.803 -0.318 0.000 0.803 53 Q CB 1.185 29.809 28.738 -0.189 0.000 1.190 53 Q HN 0.805 nan 8.270 nan 0.000 0.507 54 R N 1.067 121.063 120.500 -0.840 0.000 2.120 54 R HA -0.181 4.204 4.340 0.075 0.000 0.234 54 R C 2.100 178.080 176.300 -0.534 0.000 1.123 54 R CA 1.362 56.867 56.100 -0.990 0.000 0.975 54 R CB 0.163 29.646 30.300 -1.361 0.000 0.866 54 R HN 0.602 nan 8.270 nan 0.000 0.446 55 Q N 0.830 120.422 119.800 -0.346 0.000 2.297 55 Q HA -0.111 4.274 4.340 0.075 0.000 0.204 55 Q C 1.511 177.447 176.000 -0.105 0.000 0.962 55 Q CA 1.316 57.014 55.803 -0.177 0.000 0.879 55 Q CB -0.056 28.608 28.738 -0.125 0.000 0.947 55 Q HN 0.419 nan 8.270 nan 0.000 0.462 56 L N 1.082 122.235 121.223 -0.118 0.000 2.592 56 L HA 0.223 4.608 4.340 0.075 0.000 0.227 56 L C 0.860 177.721 176.870 -0.014 0.000 1.127 56 L CA -0.129 54.676 54.840 -0.058 0.000 0.884 56 L CB 0.289 42.311 42.059 -0.062 0.000 1.065 56 L HN 0.007 nan 8.230 nan 0.000 0.457 57 S N -0.586 115.111 115.700 -0.006 0.000 2.456 57 S HA 0.215 4.730 4.470 0.075 0.000 0.316 57 S C 1.108 175.774 174.600 0.110 0.000 1.089 57 S CA -0.487 57.761 58.200 0.080 0.000 1.101 57 S CB 1.419 64.717 63.200 0.163 0.000 0.995 57 S HN 0.283 nan 8.310 nan 0.000 0.468 58 S N 2.852 118.609 115.700 0.094 0.000 2.496 58 S HA -0.055 4.460 4.470 0.075 0.000 0.224 58 S C 1.370 176.031 174.600 0.102 0.000 0.996 58 S CA 0.900 59.152 58.200 0.086 0.000 0.927 58 S CB -0.602 62.632 63.200 0.058 0.000 0.774 58 S HN 0.838 nan 8.310 nan 0.000 0.524 59 T N -2.112 112.518 114.554 0.126 0.000 3.086 59 T HA 0.221 4.616 4.350 0.075 0.000 0.250 59 T C 0.274 175.062 174.700 0.146 0.000 1.074 59 T CA -0.562 61.605 62.100 0.113 0.000 0.988 59 T CB -0.719 68.209 68.868 0.100 0.000 0.988 59 T HN 0.449 nan 8.240 nan 0.000 0.530 60 Y N 3.291 123.640 120.300 0.083 0.000 2.610 60 Y HA 0.371 4.972 4.550 0.085 0.000 0.332 60 Y C 0.098 176.038 175.900 0.067 0.000 1.201 60 Y CA -0.816 57.343 58.100 0.098 0.000 1.465 60 Y CB 0.411 38.920 38.460 0.082 0.000 1.283 60 Y HN 0.043 nan 8.280 nan 0.000 0.563 61 R N 4.734 124.764 120.500 -0.784 0.000 2.561 61 R HA 0.198 4.583 4.340 0.075 0.000 0.297 61 R C -1.468 174.261 176.300 -0.952 0.000 0.969 61 R CA -1.093 54.590 56.100 -0.693 0.000 0.879 61 R CB 1.334 31.469 30.300 -0.274 0.000 1.178 61 R HN 0.644 nan 8.270 nan 0.000 0.445 62 D N 2.696 122.709 120.400 -0.646 0.000 2.304 62 D HA 0.102 4.787 4.640 0.075 0.000 0.250 62 D C 0.536 176.770 176.300 -0.110 0.000 1.107 62 D CA -0.123 53.729 54.000 -0.246 0.000 0.885 62 D CB 1.315 42.133 40.800 0.031 0.000 1.192 62 D HN 0.479 nan 8.370 nan 0.000 0.436 63 L N 3.382 124.585 121.223 -0.033 0.000 2.585 63 L HA 0.196 4.581 4.340 0.075 0.000 0.226 63 L C 0.895 177.779 176.870 0.022 0.000 1.113 63 L CA -0.175 54.663 54.840 -0.004 0.000 0.876 63 L CB 0.033 42.103 42.059 0.018 0.000 1.072 63 L HN 0.402 nan 8.230 nan 0.000 0.468 64 R N 1.166 121.690 120.500 0.039 0.000 3.422 64 R HA -0.157 4.228 4.340 0.075 0.000 0.267 64 R C -0.646 175.681 176.300 0.044 0.000 1.074 64 R CA 0.761 56.888 56.100 0.044 0.000 0.718 64 R CB -1.936 28.382 30.300 0.030 0.000 1.157 64 R HN 0.389 nan 8.270 nan 0.000 0.440 65 K N -0.541 119.893 120.400 0.057 0.000 2.501 65 K HA 0.424 4.789 4.320 0.075 0.000 0.252 65 K C 0.354 177.000 176.600 0.077 0.000 0.934 65 K CA -0.195 56.127 56.287 0.058 0.000 0.797 65 K CB 2.429 34.960 32.500 0.052 0.000 1.270 65 K HN 0.157 nan 8.250 nan 0.000 0.431 66 G N 0.534 109.378 108.800 0.075 0.000 2.580 66 G HA2 0.552 4.557 3.960 0.075 0.000 0.278 66 G HA3 0.552 4.557 3.960 0.075 0.000 0.278 66 G C -1.030 173.938 174.900 0.114 0.000 1.212 66 G CA -0.377 44.780 45.100 0.096 0.000 0.939 66 G HN 0.319 nan 8.290 nan 0.000 0.513 67 V N -0.425 119.584 119.914 0.158 0.000 3.147 67 V HA 0.703 4.868 4.120 0.075 0.000 0.299 67 V C -2.177 174.024 176.094 0.178 0.000 1.302 67 V CA -0.926 61.471 62.300 0.162 0.000 1.015 67 V CB 2.024 33.972 31.823 0.208 0.000 1.086 67 V HN 0.941 nan 8.190 nan 0.000 0.437 68 Y N 4.553 124.768 120.300 -0.142 0.000 2.421 68 Y HA 0.808 5.402 4.550 0.074 0.000 0.339 68 Y C -1.487 174.047 175.900 -0.610 0.000 0.996 68 Y CA -0.672 57.234 58.100 -0.324 0.000 1.046 68 Y CB 2.253 40.595 38.460 -0.198 0.000 1.226 68 Y HN 0.503 nan 8.280 nan 0.000 0.445 69 V N 8.526 127.394 119.914 -1.745 0.000 2.482 69 V HA 0.495 4.660 4.120 0.075 0.000 0.295 69 V C -2.573 172.448 176.094 -1.789 0.000 1.026 69 V CA -1.627 59.642 62.300 -1.719 0.000 0.856 69 V CB 1.978 32.690 31.823 -1.853 0.000 1.001 69 V HN 0.669 nan 8.190 nan 0.000 0.424 70 P HA 0.523 nan 4.420 nan 0.000 0.300 70 P C -1.634 175.262 177.300 -0.673 0.000 1.326 70 P CA -0.418 62.203 63.100 -0.799 0.000 0.844 70 P CB 1.275 32.739 31.700 -0.393 0.000 0.992 71 Y N -0.271 119.927 120.300 -0.171 0.000 2.631 71 Y HA 0.292 4.887 4.550 0.074 0.000 0.328 71 Y C 2.373 178.266 175.900 -0.012 0.000 1.118 71 Y CA -0.403 57.666 58.100 -0.052 0.000 1.206 71 Y CB 0.107 38.584 38.460 0.029 0.000 1.337 71 Y HN 0.201 nan 8.280 nan 0.000 0.515 72 T N -0.170 114.498 114.554 0.190 0.000 2.653 72 T HA -0.199 4.196 4.350 0.075 0.000 0.268 72 T C 0.054 174.815 174.700 0.101 0.000 1.035 72 T CA 1.595 63.755 62.100 0.099 0.000 1.154 72 T CB -0.237 68.671 68.868 0.067 0.000 0.862 72 T HN 0.456 nan 8.240 nan 0.000 0.441 73 Q N -0.393 119.490 119.800 0.137 0.000 2.304 73 Q HA 0.528 4.913 4.340 0.075 0.000 0.270 73 Q C -0.288 175.831 176.000 0.199 0.000 1.035 73 Q CA -0.538 55.345 55.803 0.132 0.000 0.781 73 Q CB 2.467 31.262 28.738 0.093 0.000 1.261 73 Q HN 0.478 nan 8.270 nan 0.000 0.444 74 G N 2.244 111.171 108.800 0.211 0.000 2.650 74 G HA2 -0.076 3.929 3.960 0.075 0.000 0.686 74 G HA3 -0.076 3.929 3.960 0.075 0.000 0.686 74 G C -1.280 173.809 174.900 0.315 0.000 1.205 74 G CA -0.594 44.685 45.100 0.299 0.000 0.781 74 G HN 0.652 nan 8.290 nan 0.000 0.648 75 K N -0.378 120.158 120.400 0.226 0.000 2.597 75 K HA 0.779 5.145 4.320 0.075 0.000 0.282 75 K C -0.619 175.936 176.600 -0.075 0.000 0.975 75 K CA -1.111 55.126 56.287 -0.083 0.000 0.867 75 K CB 1.789 34.227 32.500 -0.105 0.000 1.465 75 K HN 1.568 nan 8.250 nan 0.000 0.417 76 W N 0.669 121.784 121.300 -0.309 0.000 3.075 76 W HA 0.545 5.255 4.660 0.084 0.000 0.334 76 W C -1.486 174.964 176.519 -0.115 0.000 1.243 76 W CA -0.740 56.466 57.345 -0.232 0.000 1.170 76 W CB 1.063 30.254 29.460 -0.448 0.000 1.452 76 W HN 0.900 nan 8.180 nan 0.000 0.572 77 E N 1.129 121.599 120.200 0.449 0.000 2.369 77 E HA 0.861 5.256 4.350 0.075 0.000 0.270 77 E C -0.497 176.356 176.600 0.422 0.000 0.909 77 E CA -0.881 55.777 56.400 0.430 0.000 0.775 77 E CB 2.710 32.585 29.700 0.292 0.000 1.270 77 E HN 0.794 nan 8.360 nan 0.000 0.445 78 G N 0.490 109.503 108.800 0.354 0.000 2.494 78 G HA2 0.339 4.344 3.960 0.075 0.000 0.308 78 G HA3 0.339 4.344 3.960 0.075 0.000 0.308 78 G C -1.685 173.319 174.900 0.174 0.000 1.263 78 G CA -0.729 44.496 45.100 0.208 0.000 0.840 78 G HN 0.541 nan 8.290 nan 0.000 0.479 79 E N -0.281 119.997 120.200 0.129 0.000 2.183 79 E HA 0.649 5.044 4.350 0.075 0.000 0.271 79 E C -0.404 176.283 176.600 0.144 0.000 0.919 79 E CA -0.605 55.872 56.400 0.128 0.000 0.781 79 E CB 1.396 31.164 29.700 0.113 0.000 1.140 79 E HN 0.439 nan 8.360 nan 0.000 0.402 80 L N 3.259 124.565 121.223 0.138 0.000 2.395 80 L HA 0.743 5.128 4.340 0.075 0.000 0.269 80 L C 0.774 177.723 176.870 0.132 0.000 1.133 80 L CA 0.101 55.021 54.840 0.133 0.000 0.812 80 L CB 1.144 43.269 42.059 0.111 0.000 1.125 80 L HN 0.750 nan 8.230 nan 0.000 0.452 81 G N 0.329 109.208 108.800 0.131 0.000 2.554 81 G HA2 0.583 4.588 3.960 0.075 0.000 0.306 81 G HA3 0.583 4.588 3.960 0.075 0.000 0.306 81 G C -1.277 173.660 174.900 0.062 0.000 1.320 81 G CA -0.062 45.074 45.100 0.060 0.000 0.800 81 G HN 0.578 nan 8.290 nan 0.000 0.481 82 T N -2.111 112.433 114.554 -0.017 0.000 2.906 82 T HA 0.778 5.173 4.350 0.075 0.000 0.295 82 T C -1.478 173.272 174.700 0.084 0.000 1.075 82 T CA -0.597 61.534 62.100 0.053 0.000 1.005 82 T CB 2.935 71.816 68.868 0.022 0.000 1.136 82 T HN 0.711 nan 8.240 nan 0.000 0.498 83 D N -0.328 120.157 120.400 0.141 0.000 2.725 83 D HA 0.328 5.013 4.640 0.075 0.000 0.292 83 D C -1.101 175.287 176.300 0.146 0.000 1.288 83 D CA -0.649 53.455 54.000 0.173 0.000 0.784 83 D CB 1.568 42.542 40.800 0.291 0.000 1.308 83 D HN 0.698 nan 8.370 nan 0.000 0.429 84 L N 0.830 122.132 121.223 0.133 0.000 2.349 84 L HA 0.589 4.974 4.340 0.075 0.000 0.275 84 L C -0.166 176.779 176.870 0.125 0.000 1.115 84 L CA -0.663 54.243 54.840 0.110 0.000 0.820 84 L CB 1.228 43.337 42.059 0.084 0.000 1.135 84 L HN 0.090 nan 8.230 nan 0.000 0.445 85 V N 1.869 121.864 119.914 0.136 0.000 2.709 85 V HA 0.514 4.680 4.120 0.075 0.000 0.308 85 V C -0.367 175.800 176.094 0.123 0.000 1.062 85 V CA -0.417 61.975 62.300 0.154 0.000 0.901 85 V CB 2.195 34.175 31.823 0.262 0.000 1.003 85 V HN 0.845 nan 8.190 nan 0.000 0.425 86 S N 3.812 119.559 115.700 0.079 0.000 2.599 86 S HA 0.741 5.256 4.470 0.075 0.000 0.287 86 S C -0.805 173.813 174.600 0.029 0.000 1.105 86 S CA -0.575 57.659 58.200 0.057 0.000 0.899 86 S CB 1.963 65.183 63.200 0.033 0.000 1.100 86 S HN 0.557 nan 8.310 nan 0.000 0.482 87 I N 2.808 123.395 120.570 0.028 0.000 2.437 87 I HA 0.276 4.491 4.170 0.075 0.000 0.279 87 I C -2.031 174.080 176.117 -0.010 0.000 1.028 87 I CA -2.221 59.087 61.300 0.012 0.000 1.142 87 I CB 1.779 39.798 38.000 0.032 0.000 1.266 87 I HN 0.388 nan 8.210 nan 0.000 0.461 88 P HA -0.180 nan 4.420 nan 0.000 0.215 88 P C 0.599 177.721 177.300 -0.296 0.000 1.157 88 P CA 1.560 64.538 63.100 -0.203 0.000 0.874 88 P CB 0.065 31.593 31.700 -0.286 0.000 0.790 89 H N -1.022 118.070 119.070 0.035 0.000 2.579 89 H HA 0.501 5.101 4.556 0.074 0.000 0.289 89 H C 1.006 176.358 175.328 0.041 0.000 1.270 89 H CA 0.082 56.152 56.048 0.036 0.000 1.060 89 H CB -0.217 29.566 29.762 0.035 0.000 1.554 89 H HN 0.128 nan 8.280 nan 0.000 0.515 90 G N 0.966 109.823 108.800 0.095 0.000 3.183 90 G HA2 0.316 4.321 3.960 0.075 0.000 0.247 90 G HA3 0.316 4.321 3.960 0.075 0.000 0.247 90 G C -2.612 172.330 174.900 0.070 0.000 1.211 90 G CA -1.194 43.961 45.100 0.091 0.000 0.835 90 G HN -0.038 nan 8.290 nan 0.000 0.604 91 P HA 0.167 nan 4.420 nan 0.000 0.272 91 P C -0.860 176.460 177.300 0.034 0.000 1.223 91 P CA -0.385 62.746 63.100 0.051 0.000 0.784 91 P CB 0.651 32.378 31.700 0.046 0.000 0.923 92 N N 1.278 119.995 118.700 0.029 0.000 2.895 92 N HA 0.222 5.007 4.740 0.075 0.000 0.277 92 N C -0.058 175.461 175.510 0.015 0.000 1.185 92 N CA 0.020 53.081 53.050 0.019 0.000 1.106 92 N CB -0.366 38.132 38.487 0.019 0.000 1.422 92 N HN 0.251 nan 8.380 nan 0.000 0.521 93 V N -1.907 118.014 119.914 0.011 0.000 3.188 93 V HA 0.702 4.867 4.120 0.075 0.000 0.305 93 V C -0.168 175.928 176.094 0.004 0.000 1.232 93 V CA -0.784 61.516 62.300 -0.001 0.000 1.043 93 V CB 2.222 34.031 31.823 -0.023 0.000 1.068 93 V HN 0.125 nan 8.190 nan 0.000 0.439 94 T N 2.040 116.592 114.554 -0.004 0.000 2.848 94 T HA 0.754 5.149 4.350 0.075 0.000 0.285 94 T C -0.518 174.175 174.700 -0.013 0.000 0.995 94 T CA -0.333 61.772 62.100 0.009 0.000 0.970 94 T CB 1.436 70.314 68.868 0.018 0.000 0.976 94 T HN 1.566 nan 8.240 nan 0.000 0.441 95 V N 1.408 121.321 119.914 -0.003 0.000 2.914 95 V HA 0.744 4.909 4.120 0.075 0.000 0.314 95 V C -0.350 175.751 176.094 0.013 0.000 1.084 95 V CA -1.518 60.755 62.300 -0.045 0.000 0.963 95 V CB 1.908 33.634 31.823 -0.162 0.000 1.025 95 V HN 0.833 nan 8.190 nan 0.000 0.432 96 R N 2.361 122.859 120.500 -0.004 0.000 2.202 96 R HA 0.775 5.160 4.340 0.075 0.000 0.334 96 R C -0.245 176.079 176.300 0.039 0.000 1.036 96 R CA 0.370 56.491 56.100 0.034 0.000 0.878 96 R CB 0.784 31.094 30.300 0.017 0.000 1.067 96 R HN 1.239 nan 8.270 nan 0.000 0.457 97 A N 4.101 126.994 122.820 0.120 0.000 2.423 97 A HA 0.442 4.807 4.320 0.075 0.000 0.304 97 A C -1.012 176.698 177.584 0.210 0.000 1.104 97 A CA -1.080 51.060 52.037 0.172 0.000 0.757 97 A CB 1.250 20.455 19.000 0.341 0.000 1.313 97 A HN 0.778 nan 8.150 nan 0.000 0.423 98 N N 0.451 119.276 118.700 0.208 0.000 2.492 98 N HA 0.376 5.161 4.740 0.075 0.000 0.262 98 N C -0.875 174.793 175.510 0.263 0.000 1.202 98 N CA 0.680 53.848 53.050 0.196 0.000 0.926 98 N CB 0.539 39.127 38.487 0.167 0.000 1.078 98 N HN 0.514 nan 8.380 nan 0.000 0.454 99 I N 0.745 121.409 120.570 0.157 0.000 2.534 99 I HA 0.325 4.540 4.170 0.075 0.000 0.288 99 I C -0.342 175.782 176.117 0.013 0.000 1.077 99 I CA -1.053 60.250 61.300 0.004 0.000 1.051 99 I CB 1.984 39.929 38.000 -0.091 0.000 1.234 99 I HN 0.354 nan 8.210 nan 0.000 0.425 100 A N 4.833 127.605 122.820 -0.080 0.000 2.269 100 A HA 0.765 5.130 4.320 0.075 0.000 0.302 100 A C 0.249 177.733 177.584 -0.167 0.000 1.266 100 A CA -0.421 51.578 52.037 -0.062 0.000 0.894 100 A CB 0.525 19.497 19.000 -0.046 0.000 1.147 100 A HN 0.813 nan 8.150 nan 0.000 0.537 101 A N 4.000 126.817 122.820 -0.005 0.000 2.350 101 A HA 0.526 4.891 4.320 0.075 0.000 0.293 101 A C 0.098 177.651 177.584 -0.052 0.000 1.231 101 A CA -0.276 51.774 52.037 0.021 0.000 0.883 101 A CB -0.419 18.643 19.000 0.102 0.000 1.133 101 A HN 0.768 nan 8.150 nan 0.000 0.533 102 I N 3.540 124.028 120.570 -0.137 0.000 2.452 102 I HA 0.083 4.298 4.170 0.075 0.000 0.287 102 I C 1.509 177.634 176.117 0.013 0.000 1.079 102 I CA 0.286 61.512 61.300 -0.124 0.000 1.387 102 I CB 1.156 39.022 38.000 -0.223 0.000 1.404 102 I HN 0.861 nan 8.210 nan 0.000 0.522 103 T N 0.966 115.555 114.554 0.059 0.000 2.969 103 T HA 0.214 4.609 4.350 0.075 0.000 0.250 103 T C 0.398 175.150 174.700 0.086 0.000 1.021 103 T CA -0.169 61.959 62.100 0.047 0.000 1.003 103 T CB 0.482 69.374 68.868 0.040 0.000 1.040 103 T HN 0.607 nan 8.240 nan 0.000 0.492 104 E N 0.718 121.004 120.200 0.143 0.000 2.366 104 E HA 0.549 4.944 4.350 0.075 0.000 0.278 104 E C -1.545 175.189 176.600 0.225 0.000 0.923 104 E CA -0.670 55.831 56.400 0.168 0.000 0.761 104 E CB 2.144 31.920 29.700 0.127 0.000 1.231 104 E HN 0.358 nan 8.360 nan 0.000 0.443 105 S N 2.300 118.147 115.700 0.246 0.000 2.596 105 S HA 0.586 5.101 4.470 0.075 0.000 0.270 105 S C -1.637 173.111 174.600 0.247 0.000 1.155 105 S CA -0.960 57.392 58.200 0.252 0.000 0.827 105 S CB 1.922 65.265 63.200 0.239 0.000 1.130 105 S HN 0.445 nan 8.310 nan 0.000 0.467 106 D N 0.220 120.762 120.400 0.236 0.000 2.616 106 D HA 0.374 5.059 4.640 0.075 0.000 0.238 106 D C -0.843 175.597 176.300 0.233 0.000 1.354 106 D CA -0.351 53.776 54.000 0.211 0.000 0.970 106 D CB 0.797 41.695 40.800 0.163 0.000 1.369 106 D HN 0.753 nan 8.370 nan 0.000 0.585 107 K N 1.968 122.512 120.400 0.241 0.000 3.088 107 K HA -0.259 4.106 4.320 0.075 0.000 0.273 107 K C 0.285 177.035 176.600 0.249 0.000 1.111 107 K CA 0.666 57.090 56.287 0.228 0.000 0.803 107 K CB -1.375 31.231 32.500 0.177 0.000 1.226 107 K HN 0.418 nan 8.250 nan 0.000 0.485 108 F N 0.354 120.345 119.950 0.068 0.000 2.289 108 F HA 0.245 4.813 4.527 0.070 0.000 0.280 108 F C 0.731 176.493 175.800 -0.065 0.000 1.045 108 F CA 0.129 58.110 58.000 -0.032 0.000 1.236 108 F CB 0.209 39.113 39.000 -0.161 0.000 1.116 108 F HN -0.055 nan 8.300 nan 0.000 0.550 109 F N 2.452 122.361 119.950 -0.067 0.000 2.518 109 F HA 0.191 4.779 4.527 0.102 0.000 0.359 109 F C 0.242 175.911 175.800 -0.219 0.000 1.118 109 F CA -0.412 57.351 58.000 -0.395 0.000 1.287 109 F CB 0.239 39.003 39.000 -0.394 0.000 1.132 109 F HN -0.211 nan 8.300 nan 0.000 0.587 110 I N 2.524 122.873 120.570 -0.369 0.000 2.412 110 I HA 0.128 4.343 4.170 0.075 0.000 0.296 110 I C -0.130 175.628 176.117 -0.599 0.000 0.987 110 I CA -0.879 60.199 61.300 -0.369 0.000 1.180 110 I CB 1.332 39.128 38.000 -0.341 0.000 1.340 110 I HN 0.500 nan 8.210 nan 0.000 0.455 111 N N 3.925 122.039 118.700 -0.977 0.000 2.452 111 N HA 0.219 5.004 4.740 0.075 0.000 0.266 111 N C 0.928 176.111 175.510 -0.545 0.000 1.175 111 N CA 1.248 53.603 53.050 -1.159 0.000 0.945 111 N CB 0.560 38.186 38.487 -1.435 0.000 1.063 111 N HN 0.874 nan 8.380 nan 0.000 0.472 112 G N 2.005 110.566 108.800 -0.398 0.000 2.136 112 G HA2 -0.300 3.705 3.960 0.075 0.000 0.242 112 G HA3 -0.300 3.705 3.960 0.075 0.000 0.242 112 G C 0.920 175.695 174.900 -0.208 0.000 0.989 112 G CA 0.776 45.742 45.100 -0.223 0.000 0.682 112 G HN 0.843 nan 8.290 nan 0.000 0.522 113 S N -0.611 114.881 115.700 -0.346 0.000 2.425 113 S HA 0.060 4.575 4.470 0.075 0.000 0.225 113 S C 1.367 175.808 174.600 -0.265 0.000 1.024 113 S CA 1.372 59.369 58.200 -0.339 0.000 0.951 113 S CB -0.239 62.489 63.200 -0.787 0.000 0.796 113 S HN 1.461 nan 8.310 nan 0.000 0.498 114 N N 0.253 118.744 118.700 -0.348 0.000 2.979 114 N HA -0.117 4.668 4.740 0.075 0.000 0.234 114 N C -0.549 174.680 175.510 -0.469 0.000 0.938 114 N CA 0.898 53.773 53.050 -0.292 0.000 0.961 114 N CB -1.322 37.064 38.487 -0.169 0.000 1.089 114 N HN 0.852 nan 8.380 nan 0.000 0.576 115 W N 0.134 121.184 121.300 -0.415 0.000 2.639 115 W HA 0.634 5.342 4.660 0.080 0.000 0.347 115 W C -0.042 176.397 176.519 -0.133 0.000 1.067 115 W CA -0.526 56.609 57.345 -0.350 0.000 1.218 115 W CB 0.514 29.811 29.460 -0.273 0.000 1.393 115 W HN -0.102 nan 8.180 nan 0.000 0.557 116 E N 1.226 121.595 120.200 0.282 0.000 2.601 116 E HA 0.336 4.731 4.350 0.075 0.000 0.219 116 E C 0.540 177.398 176.600 0.430 0.000 0.964 116 E CA 0.015 56.530 56.400 0.191 0.000 1.050 116 E CB 1.467 31.185 29.700 0.031 0.000 1.068 116 E HN 0.636 nan 8.360 nan 0.000 0.496 117 G N 0.075 109.180 108.800 0.508 0.000 2.663 117 G HA2 0.659 4.664 3.960 0.075 0.000 0.299 117 G HA3 0.659 4.664 3.960 0.075 0.000 0.299 117 G C -1.744 173.291 174.900 0.226 0.000 1.372 117 G CA -0.679 44.627 45.100 0.343 0.000 0.781 117 G HN 0.060 nan 8.290 nan 0.000 0.491 118 I N -0.495 120.176 120.570 0.169 0.000 2.686 118 I HA 0.645 4.860 4.170 0.075 0.000 0.295 118 I C -1.702 174.551 176.117 0.226 0.000 1.114 118 I CA -1.187 60.173 61.300 0.100 0.000 1.038 118 I CB 2.213 40.334 38.000 0.201 0.000 1.238 118 I HN 0.453 nan 8.210 nan 0.000 0.420 119 L N 7.664 128.941 121.223 0.091 0.000 2.313 119 L HA 0.633 5.018 4.340 0.075 0.000 0.273 119 L C 0.020 176.892 176.870 0.003 0.000 1.028 119 L CA -0.062 54.797 54.840 0.031 0.000 0.871 119 L CB 0.936 42.857 42.059 -0.229 0.000 1.242 119 L HN 0.634 nan 8.230 nan 0.000 0.434 120 G N 4.946 113.812 108.800 0.110 0.000 2.360 120 G HA2 0.351 4.356 3.960 0.075 0.000 0.279 120 G HA3 0.351 4.356 3.960 0.075 0.000 0.279 120 G C 0.447 175.361 174.900 0.023 0.000 1.189 120 G CA -0.349 44.803 45.100 0.087 0.000 0.941 120 G HN 0.730 nan 8.290 nan 0.000 0.445 121 L N 1.980 123.177 121.223 -0.044 0.000 2.640 121 L HA 0.265 4.650 4.340 0.075 0.000 0.230 121 L C 1.874 178.733 176.870 -0.018 0.000 1.123 121 L CA -0.121 54.653 54.840 -0.110 0.000 0.900 121 L CB -0.021 41.800 42.059 -0.396 0.000 1.146 121 L HN 0.599 nan 8.230 nan 0.000 0.484 122 A N -0.862 121.918 122.820 -0.065 0.000 2.336 122 A HA 0.422 4.787 4.320 0.075 0.000 0.278 122 A C -0.680 176.698 177.584 -0.344 0.000 1.371 122 A CA -0.114 51.700 52.037 -0.370 0.000 0.842 122 A CB 0.044 18.881 19.000 -0.271 0.000 1.363 122 A HN 0.084 nan 8.150 nan 0.000 0.517 123 Y N -1.989 118.200 120.300 -0.185 0.000 2.374 123 Y HA 0.444 5.040 4.550 0.076 0.000 0.322 123 Y C 1.609 177.495 175.900 -0.024 0.000 1.275 123 Y CA 0.174 58.237 58.100 -0.062 0.000 1.307 123 Y CB 1.068 39.499 38.460 -0.048 0.000 1.282 123 Y HN 0.641 nan 8.280 nan 0.000 0.509 124 A N 0.657 123.595 122.820 0.197 0.000 2.024 124 A HA -0.231 4.134 4.320 0.075 0.000 0.220 124 A C 1.944 179.581 177.584 0.087 0.000 1.164 124 A CA 1.844 53.950 52.037 0.114 0.000 0.643 124 A CB -0.772 18.292 19.000 0.106 0.000 0.806 124 A HN 0.928 nan 8.150 nan 0.000 0.451 125 E N 0.697 120.964 120.200 0.110 0.000 2.171 125 E HA -0.194 4.201 4.350 0.075 0.000 0.197 125 E C 1.471 178.119 176.600 0.080 0.000 0.997 125 E CA 1.736 58.192 56.400 0.094 0.000 0.810 125 E CB -0.412 29.365 29.700 0.128 0.000 0.738 125 E HN 0.808 nan 8.360 nan 0.000 0.467 126 I N -2.649 117.936 120.570 0.026 0.000 3.941 126 I HA 0.468 4.683 4.170 0.075 0.000 0.335 126 I C 0.522 176.595 176.117 -0.074 0.000 1.402 126 I CA -0.493 60.765 61.300 -0.070 0.000 1.112 126 I CB 0.180 37.981 38.000 -0.331 0.000 1.043 126 I HN 0.016 nan 8.210 nan 0.000 0.395 127 A N 2.142 124.952 122.820 -0.017 0.000 2.445 127 A HA 0.497 4.862 4.320 0.075 0.000 0.242 127 A C 0.172 177.746 177.584 -0.017 0.000 1.075 127 A CA -0.152 51.885 52.037 -0.001 0.000 0.777 127 A CB 0.332 19.359 19.000 0.044 0.000 1.013 127 A HN 0.378 nan 8.150 nan 0.000 0.493 128 R N 2.192 122.671 120.500 -0.035 0.000 2.604 128 R HA 0.379 4.764 4.340 0.075 0.000 0.287 128 R C -2.104 174.206 176.300 0.016 0.000 0.970 128 R CA -2.279 53.796 56.100 -0.042 0.000 0.946 128 R CB 0.769 30.985 30.300 -0.140 0.000 1.127 128 R HN 0.528 nan 8.270 nan 0.000 0.473 129 P HA -0.072 nan 4.420 nan 0.000 0.225 129 P C -0.566 176.742 177.300 0.014 0.000 1.156 129 P CA 1.038 64.148 63.100 0.017 0.000 0.787 129 P CB 0.393 32.112 31.700 0.033 0.000 0.802 130 D N -2.266 118.147 120.400 0.022 0.000 2.713 130 D HA 0.070 4.755 4.640 0.075 0.000 0.306 130 D C -0.160 176.158 176.300 0.030 0.000 1.299 130 D CA -0.644 53.369 54.000 0.022 0.000 0.823 130 D CB -0.382 40.431 40.800 0.021 0.000 1.353 130 D HN -0.300 nan 8.370 nan 0.000 0.447 131 D N -0.800 119.618 120.400 0.030 0.000 2.378 131 D HA -0.080 4.605 4.640 0.075 0.000 0.227 131 D C 1.191 177.515 176.300 0.041 0.000 1.012 131 D CA 0.779 54.802 54.000 0.039 0.000 0.905 131 D CB -0.389 40.433 40.800 0.037 0.000 0.895 131 D HN 0.293 nan 8.370 nan 0.000 0.532 132 S N -0.653 115.068 115.700 0.036 0.000 2.528 132 S HA 0.018 4.533 4.470 0.075 0.000 0.219 132 S C 0.787 175.413 174.600 0.044 0.000 0.985 132 S CA -0.626 57.595 58.200 0.035 0.000 0.914 132 S CB -0.448 62.769 63.200 0.028 0.000 0.776 132 S HN 0.204 nan 8.310 nan 0.000 0.526 133 L N 3.310 124.565 121.223 0.053 0.000 2.363 133 L HA 0.373 4.758 4.340 0.075 0.000 0.286 133 L C 0.182 177.099 176.870 0.077 0.000 1.106 133 L CA -0.139 54.741 54.840 0.068 0.000 0.859 133 L CB 0.170 42.277 42.059 0.080 0.000 1.223 133 L HN 0.273 nan 8.230 nan 0.000 0.446 134 E N 6.701 126.944 120.200 0.071 0.000 2.415 134 E HA 0.111 4.506 4.350 0.075 0.000 0.260 134 E C -2.157 174.500 176.600 0.096 0.000 1.016 134 E CA -1.468 54.974 56.400 0.069 0.000 0.924 134 E CB 0.590 30.315 29.700 0.042 0.000 0.961 134 E HN 0.437 nan 8.360 nan 0.000 0.459 135 P HA -0.026 nan 4.420 nan 0.000 0.272 135 P C -0.014 177.371 177.300 0.141 0.000 1.230 135 P CA -0.192 62.995 63.100 0.145 0.000 0.788 135 P CB 0.397 32.171 31.700 0.125 0.000 0.949 136 F N 1.525 121.497 119.950 0.035 0.000 2.091 136 F HA -0.236 4.338 4.527 0.078 0.000 0.299 136 F C 1.971 177.746 175.800 -0.042 0.000 1.103 136 F CA 1.590 59.559 58.000 -0.051 0.000 1.228 136 F CB -0.677 38.188 39.000 -0.226 0.000 0.984 136 F HN 0.201 nan 8.300 nan 0.000 0.477 137 F N 1.294 121.194 119.950 -0.083 0.000 2.234 137 F HA -0.132 4.440 4.527 0.074 0.000 0.299 137 F C 1.961 177.661 175.800 -0.167 0.000 1.087 137 F CA 2.016 59.919 58.000 -0.163 0.000 1.340 137 F CB -0.659 38.324 39.000 -0.029 0.000 1.031 137 F HN 0.003 nan 8.300 nan 0.000 0.500 138 D N -0.917 119.503 120.400 0.033 0.000 2.117 138 D HA -0.174 4.511 4.640 0.075 0.000 0.197 138 D C 2.385 178.595 176.300 -0.149 0.000 0.987 138 D CA 1.664 55.660 54.000 -0.006 0.000 0.829 138 D CB -0.220 40.617 40.800 0.061 0.000 0.961 138 D HN 0.150 nan 8.370 nan 0.000 0.460 139 S N 0.123 115.687 115.700 -0.226 0.000 2.356 139 S HA -0.118 4.397 4.470 0.075 0.000 0.223 139 S C 1.768 176.130 174.600 -0.397 0.000 1.032 139 S CA 0.352 58.389 58.200 -0.273 0.000 1.005 139 S CB -0.300 62.736 63.200 -0.274 0.000 0.867 139 S HN 0.178 nan 8.310 nan 0.000 0.449 140 L N 2.070 122.901 121.223 -0.654 0.000 1.989 140 L HA -0.079 4.306 4.340 0.075 0.000 0.211 140 L C 2.185 178.773 176.870 -0.471 0.000 1.071 140 L CA 1.765 56.203 54.840 -0.668 0.000 0.749 140 L CB -0.811 40.680 42.059 -0.947 0.000 0.890 140 L HN 0.150 nan 8.230 nan 0.000 0.431 141 V N -0.402 119.227 119.914 -0.475 0.000 2.515 141 V HA -0.271 3.894 4.120 0.075 0.000 0.250 141 V C 2.622 178.606 176.094 -0.183 0.000 1.058 141 V CA 2.023 64.150 62.300 -0.288 0.000 1.064 141 V CB -0.714 31.003 31.823 -0.177 0.000 0.675 141 V HN 0.509 nan 8.190 nan 0.000 0.461 142 K N -0.327 119.968 120.400 -0.176 0.000 2.103 142 K HA -0.123 4.242 4.320 0.075 0.000 0.204 142 K C 2.101 178.613 176.600 -0.147 0.000 1.052 142 K CA 1.181 57.393 56.287 -0.125 0.000 0.945 142 K CB 0.043 32.485 32.500 -0.096 0.000 0.722 142 K HN 0.513 nan 8.250 nan 0.000 0.443 143 Q N -0.214 119.477 119.800 -0.182 0.000 2.408 143 Q HA 0.017 4.402 4.340 0.075 0.000 0.205 143 Q C 0.441 176.316 176.000 -0.208 0.000 0.919 143 Q CA 0.705 56.404 55.803 -0.173 0.000 0.932 143 Q CB 1.096 29.739 28.738 -0.158 0.000 1.058 143 Q HN 0.340 nan 8.270 nan 0.000 0.517 144 T N -4.059 110.353 114.554 -0.236 0.000 2.724 144 T HA 0.273 4.668 4.350 0.075 0.000 0.274 144 T C 0.069 174.593 174.700 -0.294 0.000 0.984 144 T CA -0.708 61.238 62.100 -0.256 0.000 1.024 144 T CB 0.824 69.595 68.868 -0.163 0.000 1.320 144 T HN 0.053 nan 8.240 nan 0.000 0.555 145 H N -1.162 117.877 119.070 -0.052 0.000 2.529 145 H HA 0.457 5.059 4.556 0.075 0.000 0.277 145 H C 0.244 175.555 175.328 -0.027 0.000 1.004 145 H CA -0.319 55.709 56.048 -0.032 0.000 1.167 145 H CB 0.194 29.947 29.762 -0.016 0.000 1.445 145 H HN 0.225 nan 8.280 nan 0.000 0.554 146 V N 3.592 123.522 119.914 0.027 0.000 2.540 146 V HA -0.008 4.157 4.120 0.075 0.000 0.297 146 V C -1.782 174.328 176.094 0.026 0.000 1.024 146 V CA -1.260 61.047 62.300 0.011 0.000 1.105 146 V CB 0.434 32.210 31.823 -0.079 0.000 0.938 146 V HN 0.193 nan 8.190 nan 0.000 0.482 147 P HA 0.066 nan 4.420 nan 0.000 0.269 147 P C -0.078 177.333 177.300 0.185 0.000 1.215 147 P CA -0.306 62.862 63.100 0.114 0.000 0.780 147 P CB 0.330 32.099 31.700 0.116 0.000 0.898 148 N N 2.479 121.300 118.700 0.200 0.000 3.178 148 N HA 0.203 4.988 4.740 0.075 0.000 0.300 148 N C -0.799 174.917 175.510 0.344 0.000 1.242 148 N CA -0.001 53.248 53.050 0.332 0.000 1.192 148 N CB -1.267 37.365 38.487 0.242 0.000 1.463 148 N HN 0.333 nan 8.380 nan 0.000 0.539 149 L N -1.504 119.964 121.223 0.410 0.000 2.794 149 L HA 0.726 5.111 4.340 0.075 0.000 0.261 149 L C -1.578 175.461 176.870 0.281 0.000 0.989 149 L CA -1.209 53.746 54.840 0.192 0.000 0.900 149 L CB 1.194 43.290 42.059 0.063 0.000 1.473 149 L HN -0.016 nan 8.230 nan 0.000 0.414 150 F N -0.331 119.595 119.950 -0.040 0.000 2.664 150 F HA 0.963 5.537 4.527 0.077 0.000 0.317 150 F C -0.773 175.008 175.800 -0.032 0.000 1.108 150 F CA -0.348 57.635 58.000 -0.029 0.000 0.957 150 F CB 1.577 40.480 39.000 -0.163 0.000 1.365 150 F HN 0.753 nan 8.300 nan 0.000 0.475 151 S N 1.095 116.882 115.700 0.144 0.000 2.546 151 S HA 0.844 5.360 4.470 0.075 0.000 0.274 151 S C -1.671 173.005 174.600 0.128 0.000 1.121 151 S CA -0.834 57.326 58.200 -0.066 0.000 0.887 151 S CB 1.866 64.865 63.200 -0.335 0.000 1.094 151 S HN 0.875 nan 8.310 nan 0.000 0.474 152 L N 1.803 123.058 121.223 0.053 0.000 2.381 152 L HA 0.561 4.946 4.340 0.075 0.000 0.274 152 L C -0.483 176.485 176.870 0.163 0.000 0.988 152 L CA -0.386 54.531 54.840 0.129 0.000 0.824 152 L CB 2.073 44.206 42.059 0.123 0.000 1.263 152 L HN 0.785 nan 8.230 nan 0.000 0.410 153 Q N 4.954 124.871 119.800 0.196 0.000 2.381 153 Q HA 0.489 4.874 4.340 0.075 0.000 0.263 153 Q C -1.628 174.352 176.000 -0.033 0.000 1.030 153 Q CA -0.564 55.335 55.803 0.160 0.000 0.772 153 Q CB 1.250 30.075 28.738 0.146 0.000 1.232 153 Q HN 0.616 nan 8.270 nan 0.000 0.476 154 L N 3.649 124.794 121.223 -0.130 0.000 2.264 154 L HA 0.498 4.883 4.340 0.075 0.000 0.289 154 L C -0.616 176.186 176.870 -0.113 0.000 1.044 154 L CA -0.847 53.761 54.840 -0.385 0.000 0.807 154 L CB 1.245 42.899 42.059 -0.675 0.000 1.192 154 L HN 0.647 nan 8.230 nan 0.000 0.425 155 c N 2.882 121.500 118.600 0.029 0.000 2.303 155 c HA 0.663 5.278 4.570 0.075 0.000 0.326 155 c C 1.113 175.312 174.090 0.182 0.000 1.285 155 c CA -0.719 55.666 56.329 0.093 0.000 1.675 155 c CB 0.626 43.175 42.510 0.065 0.000 2.289 155 c HN 0.957 nan 8.230 nan 0.000 0.512 170 V N -0.208 119.659 119.914 -0.078 0.000 3.001 170 V HA 1.133 5.298 4.120 0.075 0.000 0.314 170 V C 0.226 176.301 176.094 -0.031 0.000 1.099 170 V CA -0.204 62.062 62.300 -0.056 0.000 0.989 170 V CB 1.533 33.272 31.823 -0.141 0.000 1.040 170 V HN 1.197 nan 8.190 nan 0.000 0.434 171 G N -0.545 108.305 108.800 0.083 0.000 2.949 171 G HA2 0.982 4.987 3.960 0.075 0.000 0.285 171 G HA3 0.982 4.987 3.960 0.075 0.000 0.285 171 G C -0.336 174.669 174.900 0.175 0.000 1.395 171 G CA -0.367 44.785 45.100 0.086 0.000 0.901 171 G HN 1.835 nan 8.290 nan 0.000 0.519 172 G N -1.668 107.177 108.800 0.076 0.000 2.325 172 G HA2 0.543 4.548 3.960 0.075 0.000 0.295 172 G HA3 0.543 4.548 3.960 0.075 0.000 0.295 172 G C -1.425 173.479 174.900 0.006 0.000 1.274 172 G CA 0.041 45.155 45.100 0.023 0.000 0.857 172 G HN 1.181 nan 8.290 nan 0.000 0.499 173 S N -0.304 115.403 115.700 0.012 0.000 2.538 173 S HA 0.670 5.185 4.470 0.075 0.000 0.288 173 S C -0.507 174.135 174.600 0.071 0.000 1.108 173 S CA -0.490 57.735 58.200 0.041 0.000 0.971 173 S CB 1.669 64.903 63.200 0.056 0.000 1.041 173 S HN 0.786 nan 8.310 nan 0.000 0.483 174 M N 4.664 124.306 119.600 0.071 0.000 2.043 174 M HA 0.472 4.997 4.480 0.075 0.000 0.322 174 M C -1.651 174.733 176.300 0.140 0.000 0.962 174 M CA -0.692 54.667 55.300 0.098 0.000 0.927 174 M CB 0.168 32.785 32.600 0.028 0.000 1.466 174 M HN 0.426 nan 8.290 nan 0.000 0.412 175 I N 6.771 127.461 120.570 0.200 0.000 2.322 175 I HA 0.244 4.459 4.170 0.075 0.000 0.292 175 I C -0.142 176.121 176.117 0.243 0.000 1.060 175 I CA -0.300 61.124 61.300 0.207 0.000 1.309 175 I CB 0.138 38.282 38.000 0.240 0.000 1.415 175 I HN 0.729 nan 8.210 nan 0.000 0.492 176 I N 5.571 126.277 120.570 0.227 0.000 2.312 176 I HA 0.382 4.597 4.170 0.075 0.000 0.291 176 I C 1.134 177.411 176.117 0.266 0.000 1.031 176 I CA 0.160 61.638 61.300 0.296 0.000 1.293 176 I CB 1.019 39.164 38.000 0.241 0.000 1.403 176 I HN 0.866 nan 8.210 nan 0.000 0.484 177 G N 3.826 112.826 108.800 0.333 0.000 2.159 177 G HA2 -0.036 3.969 3.960 0.075 0.000 0.227 177 G HA3 -0.036 3.969 3.960 0.075 0.000 0.227 177 G C 0.188 175.202 174.900 0.190 0.000 0.986 177 G CA -0.288 44.960 45.100 0.247 0.000 0.651 177 G HN 1.177 nan 8.290 nan 0.000 0.523 178 G N -1.204 107.709 108.800 0.188 0.000 2.348 178 G HA2 0.577 4.582 3.960 0.075 0.000 0.296 178 G HA3 0.577 4.582 3.960 0.075 0.000 0.296 178 G C -1.633 173.362 174.900 0.158 0.000 1.258 178 G CA -0.290 44.902 45.100 0.153 0.000 0.868 178 G HN 0.815 nan 8.290 nan 0.000 0.488 179 I N 1.023 121.700 120.570 0.179 0.000 2.466 179 I HA 0.358 4.573 4.170 0.075 0.000 0.289 179 I C -1.405 174.884 176.117 0.287 0.000 1.026 179 I CA -0.654 60.787 61.300 0.235 0.000 1.078 179 I CB 2.278 40.367 38.000 0.148 0.000 1.249 179 I HN 0.358 nan 8.210 nan 0.000 0.429 180 D N 5.229 125.817 120.400 0.312 0.000 2.349 180 D HA 0.206 4.891 4.640 0.075 0.000 0.232 180 D C 0.840 177.202 176.300 0.102 0.000 1.071 180 D CA -0.221 53.895 54.000 0.194 0.000 0.832 180 D CB 0.949 41.813 40.800 0.108 0.000 1.086 180 D HN 0.554 nan 8.370 nan 0.000 0.504 181 H N 1.589 120.680 119.070 0.034 0.000 2.521 181 H HA -0.084 4.517 4.556 0.075 0.000 0.286 181 H C 1.775 176.920 175.328 -0.304 0.000 1.034 181 H CA 1.020 56.977 56.048 -0.151 0.000 1.278 181 H CB 0.553 30.228 29.762 -0.145 0.000 1.386 181 H HN 0.388 nan 8.280 nan 0.000 0.567 182 S N 0.566 116.216 115.700 -0.083 0.000 2.515 182 S HA -0.008 4.507 4.470 0.075 0.000 0.231 182 S C 1.860 176.355 174.600 -0.174 0.000 0.987 182 S CA 0.218 58.346 58.200 -0.119 0.000 0.936 182 S CB -0.389 62.773 63.200 -0.063 0.000 0.766 182 S HN 0.309 nan 8.310 nan 0.000 0.528 183 L N 0.254 121.319 121.223 -0.264 0.000 2.558 183 L HA 0.308 4.693 4.340 0.075 0.000 0.225 183 L C 0.423 177.143 176.870 -0.250 0.000 1.128 183 L CA -0.106 54.519 54.840 -0.358 0.000 0.868 183 L CB -0.358 41.256 42.059 -0.742 0.000 1.006 183 L HN 0.596 nan 8.230 nan 0.000 0.454 184 Y N -2.191 117.933 120.300 -0.293 0.000 2.625 184 Y HA 0.653 5.248 4.550 0.075 0.000 0.338 184 Y C -0.384 175.484 175.900 -0.054 0.000 1.123 184 Y CA -1.510 56.511 58.100 -0.132 0.000 1.046 184 Y CB 0.973 39.409 38.460 -0.041 0.000 1.299 184 Y HN -0.093 nan 8.280 nan 0.000 0.464 185 T N -0.700 113.906 114.554 0.087 0.000 2.924 185 T HA 0.809 5.204 4.350 0.075 0.000 0.291 185 T C 0.387 175.182 174.700 0.158 0.000 1.045 185 T CA -0.240 61.867 62.100 0.012 0.000 1.015 185 T CB 1.085 69.952 68.868 -0.002 0.000 1.103 185 T HN 2.315 nan 8.240 nan 0.000 0.496 186 G N 1.459 110.321 108.800 0.103 0.000 2.642 186 G HA2 -0.051 3.954 3.960 0.075 0.000 0.231 186 G HA3 -0.051 3.954 3.960 0.075 0.000 0.231 186 G C -0.226 174.807 174.900 0.221 0.000 1.338 186 G CA -0.300 44.888 45.100 0.146 0.000 0.883 186 G HN 1.262 nan 8.290 nan 0.000 0.570 187 S N -0.592 115.215 115.700 0.179 0.000 2.617 187 S HA 0.660 5.175 4.470 0.075 0.000 0.283 187 S C 0.484 175.062 174.600 -0.037 0.000 1.189 187 S CA -0.576 57.659 58.200 0.059 0.000 1.036 187 S CB 1.462 64.592 63.200 -0.117 0.000 1.014 187 S HN 0.649 nan 8.310 nan 0.000 0.522 188 L N 1.798 122.879 121.223 -0.237 0.000 2.349 188 L HA 0.346 4.731 4.340 0.075 0.000 0.275 188 L C -1.050 175.425 176.870 -0.659 0.000 1.115 188 L CA -0.131 54.427 54.840 -0.470 0.000 0.820 188 L CB 0.480 42.178 42.059 -0.602 0.000 1.135 188 L HN 0.643 nan 8.230 nan 0.000 0.445 189 W N 2.624 123.508 121.300 -0.694 0.000 2.587 189 W HA 0.461 5.166 4.660 0.075 0.000 0.324 189 W C -0.759 175.174 176.519 -0.976 0.000 1.040 189 W CA -0.257 56.558 57.345 -0.884 0.000 1.222 189 W CB 1.110 29.736 29.460 -1.390 0.000 1.381 189 W HN 0.198 nan 8.180 nan 0.000 0.483 190 Y N 1.487 121.639 120.300 -0.247 0.000 2.409 190 Y HA 0.569 5.164 4.550 0.075 0.000 0.339 190 Y C 0.529 176.594 175.900 0.276 0.000 1.033 190 Y CA -0.740 57.351 58.100 -0.015 0.000 1.094 190 Y CB 2.310 40.734 38.460 -0.060 0.000 1.210 190 Y HN 0.154 nan 8.280 nan 0.000 0.456 191 T N 4.516 119.368 114.554 0.497 0.000 2.863 191 T HA 0.502 4.897 4.350 0.075 0.000 0.285 191 T C -2.905 171.964 174.700 0.281 0.000 1.009 191 T CA -2.624 59.737 62.100 0.436 0.000 0.989 191 T CB 1.173 70.284 68.868 0.405 0.000 1.004 191 T HN 0.226 nan 8.240 nan 0.000 0.455 192 P HA 0.276 nan 4.420 nan 0.000 0.271 192 P C -0.490 176.916 177.300 0.178 0.000 1.216 192 P CA -0.182 63.018 63.100 0.167 0.000 0.776 192 P CB 0.248 32.029 31.700 0.134 0.000 0.881 193 I N 3.618 124.295 120.570 0.179 0.000 2.421 193 I HA 0.111 4.326 4.170 0.075 0.000 0.291 193 I C 2.004 178.224 176.117 0.171 0.000 1.089 193 I CA 0.045 61.475 61.300 0.217 0.000 1.354 193 I CB 0.421 38.581 38.000 0.267 0.000 1.413 193 I HN 0.443 nan 8.210 nan 0.000 0.513 194 R N 6.022 126.637 120.500 0.191 0.000 2.075 194 R HA 0.015 4.400 4.340 0.075 0.000 0.232 194 R C 0.762 177.133 176.300 0.119 0.000 1.126 194 R CA 1.199 57.391 56.100 0.153 0.000 0.963 194 R CB 0.300 30.709 30.300 0.182 0.000 0.858 194 R HN 0.634 nan 8.270 nan 0.000 0.435 195 R N 0.032 120.636 120.500 0.172 0.000 2.594 195 R HA 0.098 4.483 4.340 0.075 0.000 0.265 195 R C -1.670 174.722 176.300 0.153 0.000 1.070 195 R CA -0.480 55.669 56.100 0.083 0.000 0.909 195 R CB 1.554 31.834 30.300 -0.033 0.000 1.243 195 R HN 0.027 nan 8.270 nan 0.000 0.455 196 E N 4.687 124.814 120.200 -0.121 0.000 1.856 196 E HA 0.096 4.491 4.350 0.075 0.000 0.263 196 E C -0.233 176.299 176.600 -0.114 0.000 1.137 196 E CA 0.002 56.079 56.400 -0.538 0.000 1.007 196 E CB 0.264 29.335 29.700 -1.048 0.000 1.117 196 E HN 0.476 nan 8.360 nan 0.000 0.438 197 W N 1.680 122.911 121.300 -0.114 0.000 4.559 197 W HA 0.188 4.894 4.660 0.076 0.000 0.172 197 W C -0.227 176.270 176.519 -0.036 0.000 3.305 197 W CA -0.334 56.994 57.345 -0.030 0.000 1.529 197 W CB -0.678 28.759 29.460 -0.038 0.000 1.951 197 W HN 0.045 nan 8.180 nan 0.000 0.514 198 Y N 1.004 120.998 120.300 -0.511 0.000 2.258 198 Y HA 0.167 4.761 4.550 0.075 0.000 0.345 198 Y C 0.123 175.929 175.900 -0.157 0.000 1.303 198 Y CA 0.059 57.905 58.100 -0.422 0.000 1.537 198 Y CB -0.054 38.010 38.460 -0.660 0.000 1.383 198 Y HN -0.134 nan 8.280 nan 0.000 0.606 199 Y N 0.982 121.471 120.300 0.314 0.000 2.530 199 Y HA 0.078 4.673 4.550 0.074 0.000 0.340 199 Y C 0.473 176.521 175.900 0.246 0.000 1.247 199 Y CA -0.184 58.120 58.100 0.340 0.000 1.727 199 Y CB -0.374 38.310 38.460 0.373 0.000 1.613 199 Y HN 0.421 nan 8.280 nan 0.000 0.464 200 E N 3.037 123.441 120.200 0.340 0.000 2.259 200 E HA 0.481 4.876 4.350 0.075 0.000 0.281 200 E C -0.816 175.942 176.600 0.264 0.000 1.027 200 E CA -0.615 55.953 56.400 0.280 0.000 0.838 200 E CB 0.943 30.892 29.700 0.415 0.000 1.066 200 E HN 0.431 nan 8.360 nan 0.000 0.401 201 V N 1.468 121.504 119.914 0.203 0.000 3.158 201 V HA 0.632 4.797 4.120 0.075 0.000 0.311 201 V C -0.493 175.680 176.094 0.132 0.000 1.181 201 V CA -1.002 61.400 62.300 0.169 0.000 1.054 201 V CB 1.666 33.581 31.823 0.153 0.000 1.085 201 V HN 0.611 nan 8.190 nan 0.000 0.446 202 I N 1.738 122.369 120.570 0.101 0.000 2.389 202 I HA 0.476 4.691 4.170 0.075 0.000 0.288 202 I C -0.640 175.494 176.117 0.029 0.000 0.999 202 I CA -0.423 60.928 61.300 0.085 0.000 1.129 202 I CB 1.742 39.799 38.000 0.095 0.000 1.288 202 I HN 0.499 nan 8.210 nan 0.000 0.444 203 I N 6.812 127.403 120.570 0.035 0.000 2.371 203 I HA 0.086 4.301 4.170 0.075 0.000 0.290 203 I C 1.172 177.325 176.117 0.059 0.000 1.028 203 I CA -0.204 61.084 61.300 -0.020 0.000 1.345 203 I CB 1.454 39.426 38.000 -0.047 0.000 1.407 203 I HN 0.497 nan 8.210 nan 0.000 0.501 204 V N 2.900 122.817 119.914 0.005 0.000 3.643 204 V HA 0.392 4.557 4.120 0.075 0.000 0.280 204 V C 0.537 176.653 176.094 0.036 0.000 1.351 204 V CA 0.072 62.401 62.300 0.048 0.000 1.073 204 V CB -0.212 31.614 31.823 0.004 0.000 0.863 204 V HN 0.884 nan 8.190 nan 0.000 0.436 205 R N -0.468 119.990 120.500 -0.069 0.000 2.664 205 R HA 0.651 5.036 4.340 0.075 0.000 0.260 205 R C -2.491 173.606 176.300 -0.338 0.000 1.062 205 R CA -0.383 55.611 56.100 -0.176 0.000 0.902 205 R CB 2.501 32.527 30.300 -0.456 0.000 1.258 205 R HN 0.036 nan 8.270 nan 0.000 0.465 206 V N 2.459 122.116 119.914 -0.430 0.000 2.638 206 V HA 0.480 4.645 4.120 0.075 0.000 0.306 206 V C -0.809 175.201 176.094 -0.140 0.000 1.052 206 V CA -0.748 61.333 62.300 -0.365 0.000 0.885 206 V CB 1.944 33.375 31.823 -0.653 0.000 0.999 206 V HN 0.765 nan 8.190 nan 0.000 0.424 207 E N 4.278 124.449 120.200 -0.047 0.000 2.222 207 E HA 0.679 5.074 4.350 0.075 0.000 0.267 207 E C -1.376 175.216 176.600 -0.013 0.000 0.884 207 E CA -0.650 55.742 56.400 -0.013 0.000 0.764 207 E CB 2.973 32.699 29.700 0.043 0.000 1.169 207 E HN 0.532 nan 8.360 nan 0.000 0.413 208 I N 2.682 123.249 120.570 -0.004 0.000 2.465 208 I HA 0.214 4.429 4.170 0.075 0.000 0.291 208 I C 0.121 176.258 176.117 0.033 0.000 1.014 208 I CA -0.684 60.624 61.300 0.015 0.000 1.093 208 I CB 1.559 39.560 38.000 0.003 0.000 1.267 208 I HN 0.586 nan 8.210 nan 0.000 0.431 209 N N 4.425 123.160 118.700 0.060 0.000 2.741 209 N HA -0.196 4.589 4.740 0.075 0.000 0.250 209 N C 0.755 176.291 175.510 0.042 0.000 1.115 209 N CA 1.421 54.509 53.050 0.062 0.000 0.724 209 N CB -0.783 37.738 38.487 0.056 0.000 1.090 209 N HN 1.161 nan 8.380 nan 0.000 0.558 210 G N -1.853 106.969 108.800 0.037 0.000 2.179 210 G HA2 -0.322 3.683 3.960 0.075 0.000 0.260 210 G HA3 -0.322 3.683 3.960 0.075 0.000 0.260 210 G C -0.246 174.663 174.900 0.016 0.000 0.977 210 G CA 0.636 45.755 45.100 0.031 0.000 0.641 210 G HN 0.631 nan 8.290 nan 0.000 0.533 211 Q N 0.405 120.211 119.800 0.009 0.000 2.333 211 Q HA 0.469 4.854 4.340 0.075 0.000 0.267 211 Q C -0.957 175.034 176.000 -0.015 0.000 1.012 211 Q CA -0.956 54.844 55.803 -0.004 0.000 0.824 211 Q CB 1.912 30.650 28.738 -0.001 0.000 1.290 211 Q HN 0.228 nan 8.270 nan 0.000 0.449 212 D N 1.856 122.238 120.400 -0.031 0.000 2.455 212 D HA -0.021 4.665 4.640 0.075 0.000 0.241 212 D C 0.559 176.855 176.300 -0.006 0.000 1.138 212 D CA 0.297 54.274 54.000 -0.039 0.000 0.877 212 D CB 0.980 41.743 40.800 -0.061 0.000 1.187 212 D HN 0.562 nan 8.370 nan 0.000 0.451 213 L N 2.870 124.107 121.223 0.024 0.000 2.465 213 L HA -0.037 4.348 4.340 0.075 0.000 0.224 213 L C 0.983 177.887 176.870 0.057 0.000 1.145 213 L CA 0.348 55.222 54.840 0.057 0.000 0.834 213 L CB -0.390 41.742 42.059 0.123 0.000 0.944 213 L HN 0.611 nan 8.230 nan 0.000 0.451 214 K N 0.339 120.768 120.400 0.049 0.000 3.148 214 K HA -0.200 4.165 4.320 0.075 0.000 0.267 214 K C -0.247 176.344 176.600 -0.014 0.000 0.996 214 K CA 0.622 56.914 56.287 0.009 0.000 0.737 214 K CB -1.547 30.947 32.500 -0.011 0.000 1.308 214 K HN 0.340 nan 8.250 nan 0.000 0.470 215 M N 0.344 119.931 119.600 -0.021 0.000 2.598 215 M HA 0.174 4.699 4.480 0.075 0.000 0.317 215 M C 0.350 176.498 176.300 -0.254 0.000 1.201 215 M CA -0.953 54.249 55.300 -0.163 0.000 0.971 215 M CB 0.993 33.432 32.600 -0.268 0.000 1.657 215 M HN 0.008 nan 8.290 nan 0.000 0.470 216 D N 1.279 121.534 120.400 -0.241 0.000 2.472 216 D HA -0.023 4.662 4.640 0.075 0.000 0.248 216 D C 1.069 177.137 176.300 -0.386 0.000 1.174 216 D CA -0.175 53.689 54.000 -0.227 0.000 0.883 216 D CB 0.885 41.585 40.800 -0.167 0.000 1.149 216 D HN 0.792 nan 8.370 nan 0.000 0.488 217 c N 3.809 122.244 118.600 -0.276 0.000 2.422 217 c HA 0.018 4.633 4.570 0.075 0.000 0.286 217 c C 2.101 176.091 174.090 -0.168 0.000 1.412 217 c CA -0.129 56.038 56.329 -0.270 0.000 1.786 217 c CB -0.624 41.919 42.510 0.054 0.000 1.835 217 c HN 0.618 nan 8.230 nan 0.000 0.533 218 K N 0.917 121.252 120.400 -0.108 0.000 2.211 218 K HA -0.121 4.244 4.320 0.075 0.000 0.204 218 K C 2.135 178.707 176.600 -0.047 0.000 1.047 218 K CA 1.505 57.790 56.287 -0.004 0.000 0.935 218 K CB -0.152 32.370 32.500 0.036 0.000 0.728 218 K HN 0.590 nan 8.250 nan 0.000 0.452 219 E N 0.037 120.106 120.200 -0.218 0.000 2.153 219 E HA -0.178 4.217 4.350 0.075 0.000 0.194 219 E C 1.804 178.381 176.600 -0.038 0.000 0.988 219 E CA 1.229 57.515 56.400 -0.189 0.000 0.811 219 E CB -0.230 29.290 29.700 -0.300 0.000 0.746 219 E HN 0.552 nan 8.360 nan 0.000 0.466 220 Y N 0.779 121.099 120.300 0.034 0.000 2.352 220 Y HA -0.054 4.541 4.550 0.075 0.000 0.292 220 Y C 1.440 177.364 175.900 0.041 0.000 1.136 220 Y CA 0.376 58.492 58.100 0.028 0.000 1.227 220 Y CB 0.174 38.637 38.460 0.006 0.000 0.991 220 Y HN 0.012 nan 8.280 nan 0.000 0.545 221 N N -1.023 117.796 118.700 0.198 0.000 2.338 221 N HA -0.004 4.781 4.740 0.075 0.000 0.251 221 N C -1.216 174.376 175.510 0.136 0.000 1.199 221 N CA -0.069 53.077 53.050 0.161 0.000 0.879 221 N CB 0.285 38.881 38.487 0.182 0.000 1.159 221 N HN 0.194 nan 8.380 nan 0.000 0.514 222 Y N 2.843 123.091 120.300 -0.088 0.000 2.404 222 Y HA 0.174 4.770 4.550 0.076 0.000 0.344 222 Y C 0.534 176.306 175.900 -0.213 0.000 0.970 222 Y CA -1.112 56.804 58.100 -0.307 0.000 1.180 222 Y CB 0.599 38.845 38.460 -0.357 0.000 1.138 222 Y HN 0.002 nan 8.280 nan 0.000 0.510 223 D N 3.781 123.812 120.400 -0.616 0.000 2.363 223 D HA 0.109 4.794 4.640 0.075 0.000 0.214 223 D C -0.568 175.766 176.300 0.056 0.000 1.093 223 D CA 0.018 53.770 54.000 -0.415 0.000 0.837 223 D CB 0.054 40.622 40.800 -0.386 0.000 0.948 223 D HN 0.609 nan 8.370 nan 0.000 0.507 224 K N -2.144 118.261 120.400 0.008 0.000 2.642 224 K HA 0.585 4.950 4.320 0.075 0.000 0.290 224 K C -1.549 175.061 176.600 0.016 0.000 1.006 224 K CA -0.840 55.502 56.287 0.093 0.000 0.869 224 K CB 1.127 33.686 32.500 0.098 0.000 1.499 224 K HN -0.184 nan 8.250 nan 0.000 0.403 225 S N 1.102 116.832 115.700 0.051 0.000 2.502 225 S HA 0.661 5.176 4.470 0.075 0.000 0.304 225 S C -0.492 174.119 174.600 0.017 0.000 1.097 225 S CA -0.860 57.353 58.200 0.022 0.000 1.045 225 S CB 0.564 63.798 63.200 0.057 0.000 1.019 225 S HN 0.579 nan 8.310 nan 0.000 0.481 226 I N -0.652 119.906 120.570 -0.020 0.000 2.934 226 I HA 0.789 5.004 4.170 0.075 0.000 0.306 226 I C -1.223 174.956 176.117 0.104 0.000 1.110 226 I CA -1.274 60.041 61.300 0.026 0.000 1.019 226 I CB 1.812 39.733 38.000 -0.132 0.000 1.227 226 I HN 0.250 nan 8.210 nan 0.000 0.434 227 V N 2.729 122.771 119.914 0.213 0.000 2.370 227 V HA 0.401 4.566 4.120 0.075 0.000 0.279 227 V C -0.893 175.358 176.094 0.262 0.000 1.029 227 V CA 0.095 62.541 62.300 0.242 0.000 0.870 227 V CB 0.983 32.973 31.823 0.278 0.000 0.984 227 V HN 0.766 nan 8.190 nan 0.000 0.451 228 D N 2.749 123.260 120.400 0.184 0.000 2.402 228 D HA 0.232 4.917 4.640 0.075 0.000 0.252 228 D C 1.060 177.426 176.300 0.110 0.000 1.294 228 D CA -0.092 53.997 54.000 0.149 0.000 0.948 228 D CB 1.871 42.738 40.800 0.111 0.000 1.202 228 D HN 0.464 nan 8.370 nan 0.000 0.561 229 S N 1.392 117.142 115.700 0.083 0.000 2.469 229 S HA -0.031 4.484 4.470 0.075 0.000 0.238 229 S C 1.762 176.393 174.600 0.051 0.000 0.998 229 S CA 0.697 58.926 58.200 0.049 0.000 0.957 229 S CB 0.018 63.206 63.200 -0.020 0.000 0.764 229 S HN 0.425 nan 8.310 nan 0.000 0.514 230 G N 0.313 109.130 108.800 0.028 0.000 3.141 230 G HA2 0.315 4.320 3.960 0.075 0.000 0.218 230 G HA3 0.315 4.320 3.960 0.075 0.000 0.218 230 G C 0.026 174.933 174.900 0.012 0.000 1.170 230 G CA -0.145 44.949 45.100 -0.010 0.000 0.769 230 G HN 0.458 nan 8.290 nan 0.000 0.546 231 T N 0.072 114.654 114.554 0.046 0.000 2.797 231 T HA 0.363 4.758 4.350 0.075 0.000 0.279 231 T C 1.311 176.049 174.700 0.063 0.000 0.991 231 T CA -0.342 61.785 62.100 0.045 0.000 0.979 231 T CB 1.989 70.881 68.868 0.040 0.000 0.943 231 T HN -0.040 nan 8.240 nan 0.000 0.444 232 T N 3.093 117.680 114.554 0.055 0.000 2.732 232 T HA -0.011 4.384 4.350 0.075 0.000 0.261 232 T C 1.105 175.838 174.700 0.055 0.000 1.040 232 T CA 0.943 63.083 62.100 0.066 0.000 1.145 232 T CB -0.077 68.822 68.868 0.051 0.000 0.866 232 T HN 0.402 nan 8.240 nan 0.000 0.427 233 N N 1.117 119.833 118.700 0.026 0.000 2.408 233 N HA 0.352 5.137 4.740 0.075 0.000 0.260 233 N C -0.713 174.802 175.510 0.009 0.000 1.242 233 N CA -0.708 52.342 53.050 0.001 0.000 0.959 233 N CB 0.313 38.779 38.487 -0.035 0.000 1.201 233 N HN 0.095 nan 8.380 nan 0.000 0.511 234 L N 1.260 122.478 121.223 -0.009 0.000 2.315 234 L HA 0.264 4.649 4.340 0.075 0.000 0.283 234 L C -0.223 176.633 176.870 -0.024 0.000 1.089 234 L CA 0.130 54.965 54.840 -0.008 0.000 0.833 234 L CB -0.130 41.919 42.059 -0.016 0.000 1.170 234 L HN 0.343 nan 8.230 nan 0.000 0.442 235 R N 6.111 126.600 120.500 -0.017 0.000 2.393 235 R HA 0.684 5.069 4.340 0.075 0.000 0.310 235 R C -1.233 175.064 176.300 -0.006 0.000 0.968 235 R CA -0.737 55.343 56.100 -0.032 0.000 0.867 235 R CB 1.380 31.648 30.300 -0.053 0.000 1.124 235 R HN 0.607 nan 8.270 nan 0.000 0.450 236 L N 3.699 124.938 121.223 0.026 0.000 2.362 236 L HA 0.515 4.901 4.340 0.075 0.000 0.271 236 L C -2.322 174.593 176.870 0.076 0.000 1.002 236 L CA -2.776 52.115 54.840 0.085 0.000 0.818 236 L CB 2.272 44.442 42.059 0.185 0.000 1.298 236 L HN 0.279 nan 8.230 nan 0.000 0.420 237 P HA -0.034 nan 4.420 nan 0.000 0.266 237 P C 0.278 177.660 177.300 0.137 0.000 1.193 237 P CA -0.071 63.078 63.100 0.082 0.000 0.770 237 P CB 0.672 32.442 31.700 0.118 0.000 0.836 238 K N 3.713 124.179 120.400 0.111 0.000 2.032 238 K HA -0.298 4.067 4.320 0.075 0.000 0.218 238 K C 1.803 178.514 176.600 0.185 0.000 1.054 238 K CA 2.179 58.552 56.287 0.143 0.000 0.941 238 K CB -0.238 32.322 32.500 0.100 0.000 0.720 238 K HN 0.245 nan 8.250 nan 0.000 0.449 239 K N 0.093 120.570 120.400 0.129 0.000 2.026 239 K HA -0.125 4.240 4.320 0.075 0.000 0.208 239 K C 1.961 178.624 176.600 0.104 0.000 1.048 239 K CA 1.657 57.998 56.287 0.088 0.000 0.929 239 K CB 0.015 32.535 32.500 0.033 0.000 0.713 239 K HN 0.084 nan 8.250 nan 0.000 0.439 240 V N 1.063 121.060 119.914 0.139 0.000 2.358 240 V HA -0.222 3.944 4.120 0.075 0.000 0.246 240 V C 2.036 178.224 176.094 0.156 0.000 1.047 240 V CA 1.787 64.186 62.300 0.165 0.000 1.035 240 V CB -0.642 31.320 31.823 0.231 0.000 0.658 240 V HN 0.337 nan 8.190 nan 0.000 0.452 241 F N 1.479 121.462 119.950 0.054 0.000 2.126 241 F HA -0.199 4.373 4.527 0.076 0.000 0.299 241 F C 2.326 178.155 175.800 0.048 0.000 1.096 241 F CA 2.158 60.188 58.000 0.050 0.000 1.255 241 F CB -0.236 38.795 39.000 0.052 0.000 0.997 241 F HN 0.219 nan 8.300 nan 0.000 0.479 242 E N 0.215 120.419 120.200 0.006 0.000 2.077 242 E HA -0.175 4.220 4.350 0.075 0.000 0.193 242 E C 2.398 178.904 176.600 -0.157 0.000 0.989 242 E CA 1.062 57.394 56.400 -0.112 0.000 0.800 242 E CB -0.471 29.247 29.700 0.030 0.000 0.746 242 E HN 0.496 nan 8.360 nan 0.000 0.452 243 A N 1.397 124.173 122.820 -0.073 0.000 1.933 243 A HA -0.119 4.246 4.320 0.075 0.000 0.218 243 A C 2.356 179.879 177.584 -0.101 0.000 1.175 243 A CA 1.698 53.697 52.037 -0.064 0.000 0.628 243 A CB -0.594 18.405 19.000 -0.003 0.000 0.814 243 A HN 0.295 nan 8.150 nan 0.000 0.444 244 A N -0.654 122.094 122.820 -0.120 0.000 1.873 244 A HA 0.046 4.411 4.320 0.075 0.000 0.215 244 A C 2.210 179.679 177.584 -0.191 0.000 1.186 244 A CA 1.649 53.611 52.037 -0.125 0.000 0.616 244 A CB -0.891 18.051 19.000 -0.097 0.000 0.823 244 A HN 0.372 nan 8.150 nan 0.000 0.442 245 V N 0.428 120.131 119.914 -0.353 0.000 2.407 245 V HA -0.264 3.901 4.120 0.075 0.000 0.248 245 V C 2.533 178.360 176.094 -0.446 0.000 1.055 245 V CA 2.343 64.377 62.300 -0.444 0.000 1.049 245 V CB -0.652 30.783 31.823 -0.646 0.000 0.662 245 V HN 0.685 nan 8.190 nan 0.000 0.455 246 K N -0.093 120.113 120.400 -0.323 0.000 2.063 246 K HA -0.213 4.152 4.320 0.075 0.000 0.208 246 K C 2.459 178.941 176.600 -0.196 0.000 1.048 246 K CA 1.848 57.984 56.287 -0.252 0.000 0.928 246 K CB -0.269 32.133 32.500 -0.164 0.000 0.713 246 K HN 0.415 nan 8.250 nan 0.000 0.442 247 S N 0.272 115.885 115.700 -0.145 0.000 2.387 247 S HA -0.018 4.497 4.470 0.075 0.000 0.226 247 S C 1.852 176.417 174.600 -0.058 0.000 1.026 247 S CA 0.757 58.908 58.200 -0.081 0.000 0.972 247 S CB -0.150 63.021 63.200 -0.048 0.000 0.814 247 S HN 0.343 nan 8.310 nan 0.000 0.477 248 I N 0.810 121.333 120.570 -0.078 0.000 2.353 248 I HA -0.083 4.132 4.170 0.075 0.000 0.248 248 I C 2.537 178.641 176.117 -0.022 0.000 1.119 248 I CA 0.867 62.191 61.300 0.039 0.000 1.417 248 I CB -0.226 37.868 38.000 0.157 0.000 1.078 248 I HN 0.221 nan 8.210 nan 0.000 0.421 249 K N 1.132 121.337 120.400 -0.326 0.000 2.032 249 K HA -0.166 4.199 4.320 0.075 0.000 0.209 249 K C 2.293 178.857 176.600 -0.060 0.000 1.048 249 K CA 1.658 57.758 56.287 -0.312 0.000 0.927 249 K CB -0.268 31.915 32.500 -0.529 0.000 0.712 249 K HN 0.294 nan 8.250 nan 0.000 0.441 250 A N 1.206 123.978 122.820 -0.080 0.000 1.933 250 A HA -0.129 4.236 4.320 0.075 0.000 0.218 250 A C 2.281 179.863 177.584 -0.002 0.000 1.175 250 A CA 1.901 53.917 52.037 -0.035 0.000 0.628 250 A CB -0.595 18.379 19.000 -0.044 0.000 0.814 250 A HN 0.368 nan 8.150 nan 0.000 0.444 251 A N -0.113 122.715 122.820 0.013 0.000 2.014 251 A HA 0.054 4.419 4.320 0.075 0.000 0.218 251 A C 2.112 179.693 177.584 -0.005 0.000 1.163 251 A CA 1.798 53.849 52.037 0.022 0.000 0.652 251 A CB -0.497 18.541 19.000 0.063 0.000 0.808 251 A HN 0.986 nan 8.150 nan 0.000 0.449 252 S N -0.380 115.330 115.700 0.017 0.000 2.568 252 S HA 0.077 4.592 4.470 0.075 0.000 0.232 252 S C 1.377 176.044 174.600 0.113 0.000 0.975 252 S CA 0.578 58.765 58.200 -0.022 0.000 0.949 252 S CB -0.343 62.809 63.200 -0.078 0.000 0.829 252 S HN 0.694 nan 8.310 nan 0.000 0.479 253 S N 1.427 117.172 115.700 0.076 0.000 2.465 253 S HA -0.160 4.355 4.470 0.075 0.000 0.241 253 S C 1.659 176.269 174.600 0.016 0.000 1.000 253 S CA 1.481 59.721 58.200 0.067 0.000 0.964 253 S CB -1.420 61.796 63.200 0.028 0.000 0.763 253 S HN 0.515 nan 8.310 nan 0.000 0.512 254 T N 2.165 116.713 114.554 -0.011 0.000 2.685 254 T HA -0.090 4.306 4.350 0.075 0.000 0.268 254 T C 0.821 175.480 174.700 -0.069 0.000 1.034 254 T CA 1.420 63.497 62.100 -0.038 0.000 1.149 254 T CB -0.239 68.599 68.868 -0.050 0.000 0.860 254 T HN 0.648 nan 8.240 nan 0.000 0.449 255 E N 0.471 120.608 120.200 -0.105 0.000 2.243 255 E HA 0.588 4.983 4.350 0.075 0.000 0.260 255 E C -0.610 175.708 176.600 -0.471 0.000 0.985 255 E CA -0.825 55.414 56.400 -0.269 0.000 0.858 255 E CB 1.332 30.860 29.700 -0.287 0.000 1.210 255 E HN -0.125 nan 8.360 nan 0.000 0.411 256 K N 0.900 120.913 120.400 -0.646 0.000 2.324 256 K HA 0.486 4.851 4.320 0.075 0.000 0.253 256 K C -1.807 174.342 176.600 -0.752 0.000 0.932 256 K CA -0.401 55.586 56.287 -0.500 0.000 0.799 256 K CB 0.660 33.033 32.500 -0.212 0.000 1.154 256 K HN 0.309 nan 8.250 nan 0.000 0.425 257 F N 2.821 122.781 119.950 0.018 0.000 2.577 257 F HA 0.508 5.080 4.527 0.075 0.000 0.318 257 F C -1.770 174.028 175.800 -0.003 0.000 1.065 257 F CA -2.273 55.652 58.000 -0.126 0.000 0.929 257 F CB 1.198 39.986 39.000 -0.352 0.000 1.237 257 F HN 0.411 nan 8.300 nan 0.000 0.468 258 P HA 0.027 nan 4.420 nan 0.000 0.267 258 P C 0.226 177.683 177.300 0.261 0.000 1.200 258 P CA 0.121 63.315 63.100 0.156 0.000 0.772 258 P CB 0.719 32.479 31.700 0.101 0.000 0.855 259 D N 1.612 122.175 120.400 0.270 0.000 2.312 259 D HA -0.059 4.626 4.640 0.075 0.000 0.211 259 D C 1.903 178.385 176.300 0.304 0.000 0.964 259 D CA 1.221 55.438 54.000 0.362 0.000 0.877 259 D CB -0.337 40.617 40.800 0.257 0.000 0.924 259 D HN 0.516 nan 8.370 nan 0.000 0.515 260 G N -0.712 108.215 108.800 0.212 0.000 2.650 260 G HA2 -0.199 3.806 3.960 0.075 0.000 0.214 260 G HA3 -0.199 3.806 3.960 0.075 0.000 0.214 260 G C 1.322 176.313 174.900 0.152 0.000 1.136 260 G CA 0.048 45.249 45.100 0.168 0.000 0.789 260 G HN 0.297 nan 8.290 nan 0.000 0.536 261 F N 0.476 120.402 119.950 -0.041 0.000 2.146 261 F HA -0.003 4.569 4.527 0.075 0.000 0.298 261 F C 2.047 177.718 175.800 -0.214 0.000 1.096 261 F CA 1.079 58.952 58.000 -0.211 0.000 1.275 261 F CB -0.207 38.513 39.000 -0.467 0.000 1.008 261 F HN 0.225 nan 8.300 nan 0.000 0.480 262 W N 0.380 121.650 121.300 -0.050 0.000 2.699 262 W HA 0.040 4.745 4.660 0.076 0.000 0.249 262 W C 1.575 178.190 176.519 0.159 0.000 1.280 262 W CA 0.264 57.502 57.345 -0.179 0.000 1.345 262 W CB -0.306 29.107 29.460 -0.079 0.000 1.128 262 W HN -0.003 nan 8.180 nan 0.000 0.642 263 L N 0.121 121.523 121.223 0.298 0.000 2.607 263 L HA 0.323 4.708 4.340 0.075 0.000 0.228 263 L C 1.904 178.865 176.870 0.152 0.000 1.123 263 L CA 0.610 55.603 54.840 0.255 0.000 0.890 263 L CB -0.590 41.583 42.059 0.190 0.000 1.103 263 L HN 0.230 nan 8.230 nan 0.000 0.468 264 G N 0.238 109.094 108.800 0.094 0.000 2.179 264 G HA2 -0.309 3.696 3.960 0.075 0.000 0.260 264 G HA3 -0.309 3.696 3.960 0.075 0.000 0.260 264 G C 0.787 175.705 174.900 0.031 0.000 0.977 264 G CA 0.708 45.828 45.100 0.034 0.000 0.641 264 G HN 0.462 nan 8.290 nan 0.000 0.533 265 E N -0.098 120.133 120.200 0.052 0.000 2.042 265 E HA 0.078 4.473 4.350 0.075 0.000 0.189 265 E C 1.331 177.969 176.600 0.063 0.000 0.974 265 E CA 0.683 57.117 56.400 0.057 0.000 0.806 265 E CB 0.031 29.772 29.700 0.068 0.000 0.769 265 E HN 0.673 nan 8.360 nan 0.000 0.451 266 Q N 1.153 121.006 119.800 0.088 0.000 2.230 266 Q HA 0.402 4.787 4.340 0.075 0.000 0.253 266 Q C -0.427 175.679 176.000 0.177 0.000 0.919 266 Q CA -0.494 55.373 55.803 0.108 0.000 0.908 266 Q CB 1.643 30.449 28.738 0.112 0.000 1.245 266 Q HN 0.161 nan 8.270 nan 0.000 0.437 267 L N -1.013 120.289 121.223 0.132 0.000 2.352 267 L HA 0.841 5.226 4.340 0.075 0.000 0.269 267 L C -0.494 176.406 176.870 0.050 0.000 1.034 267 L CA -1.067 53.873 54.840 0.166 0.000 0.806 267 L CB 1.057 43.163 42.059 0.078 0.000 1.244 267 L HN 0.350 nan 8.230 nan 0.000 0.447 268 V N 1.307 121.203 119.914 -0.030 0.000 2.667 268 V HA 0.662 4.827 4.120 0.075 0.000 0.308 268 V C -0.479 175.370 176.094 -0.408 0.000 1.048 268 V CA -0.272 61.807 62.300 -0.367 0.000 0.928 268 V CB 1.694 33.093 31.823 -0.707 0.000 1.004 268 V HN 1.074 nan 8.190 nan 0.000 0.444 269 c N 4.973 123.229 118.600 -0.574 0.000 2.779 269 c HA 0.768 5.383 4.570 0.075 0.000 0.314 269 c C -0.916 172.813 174.090 -0.601 0.000 1.231 269 c CA -0.998 55.091 56.329 -0.400 0.000 1.652 269 c CB 1.667 44.051 42.510 -0.211 0.000 2.198 269 c HN 0.922 nan 8.230 nan 0.000 0.483 270 W N 0.318 121.626 121.300 0.013 0.000 3.062 270 W HA 0.402 5.107 4.660 0.075 0.000 0.336 270 W C -0.365 176.149 176.519 -0.009 0.000 1.224 270 W CA -0.446 56.897 57.345 -0.004 0.000 1.159 270 W CB 1.103 30.558 29.460 -0.009 0.000 1.454 270 W HN 0.719 nan 8.180 nan 0.000 0.569 271 Q N 1.462 121.395 119.800 0.221 0.000 2.349 271 Q HA 0.260 4.645 4.340 0.075 0.000 0.287 271 Q C 0.308 176.383 176.000 0.125 0.000 1.044 271 Q CA 0.254 56.130 55.803 0.123 0.000 0.918 271 Q CB 0.926 29.718 28.738 0.090 0.000 1.242 271 Q HN 0.456 nan 8.270 nan 0.000 0.405 272 A N 3.070 125.940 122.820 0.084 0.000 2.540 272 A HA 0.332 4.697 4.320 0.075 0.000 0.264 272 A C 1.114 178.744 177.584 0.077 0.000 1.080 272 A CA 0.822 52.906 52.037 0.079 0.000 0.776 272 A CB -0.971 18.059 19.000 0.051 0.000 1.011 272 A HN 1.273 nan 8.150 nan 0.000 0.514 273 G N 1.745 110.600 108.800 0.092 0.000 2.179 273 G HA2 -0.193 3.812 3.960 0.075 0.000 0.220 273 G HA3 -0.193 3.812 3.960 0.075 0.000 0.220 273 G C 0.687 175.611 174.900 0.040 0.000 0.990 273 G CA 0.905 46.049 45.100 0.074 0.000 0.646 273 G HN 1.992 nan 8.290 nan 0.000 0.517 274 T N -1.400 113.166 114.554 0.019 0.000 3.129 274 T HA 0.411 4.806 4.350 0.075 0.000 0.267 274 T C 0.761 175.302 174.700 -0.266 0.000 1.018 274 T CA 0.814 62.881 62.100 -0.054 0.000 0.903 274 T CB 0.456 69.332 68.868 0.012 0.000 1.067 274 T HN 0.341 nan 8.240 nan 0.000 0.549 275 T N 6.028 120.365 114.554 -0.363 0.000 2.831 275 T HA 0.166 4.561 4.350 0.075 0.000 0.291 275 T C -2.161 171.935 174.700 -1.005 0.000 0.981 275 T CA -0.588 60.942 62.100 -0.950 0.000 1.174 275 T CB 0.608 68.778 68.868 -1.162 0.000 0.929 275 T HN 0.230 nan 8.240 nan 0.000 0.532 276 P HA 0.098 nan 4.420 nan 0.000 0.226 276 P C 0.215 177.368 177.300 -0.245 0.000 1.783 276 P CA -0.286 62.499 63.100 -0.525 0.000 0.980 276 P CB -0.342 31.066 31.700 -0.486 0.000 1.967 277 W N 2.005 123.255 121.300 -0.084 0.000 2.331 277 W HA -0.253 4.452 4.660 0.074 0.000 0.291 277 W C 2.107 178.698 176.519 0.120 0.000 1.214 277 W CA 1.284 58.648 57.345 0.032 0.000 1.228 277 W CB -1.206 28.230 29.460 -0.039 0.000 1.135 277 W HN 0.322 nan 8.180 nan 0.000 0.537 278 N N 1.566 120.428 118.700 0.270 0.000 2.289 278 N HA -0.193 4.592 4.740 0.075 0.000 0.184 278 N C 1.537 177.114 175.510 0.113 0.000 1.016 278 N CA 1.817 54.983 53.050 0.194 0.000 0.872 278 N CB -1.001 37.568 38.487 0.135 0.000 0.973 278 N HN 0.353 nan 8.380 nan 0.000 0.433 279 I N -3.893 116.682 120.570 0.007 0.000 3.428 279 I HA 0.212 4.427 4.170 0.075 0.000 0.286 279 I C -0.498 175.513 176.117 -0.176 0.000 1.287 279 I CA -0.127 61.094 61.300 -0.132 0.000 1.396 279 I CB -0.275 37.558 38.000 -0.277 0.000 1.062 279 I HN -0.136 nan 8.210 nan 0.000 0.471 280 F N 4.139 124.199 119.950 0.183 0.000 2.410 280 F HA 0.539 5.112 4.527 0.076 0.000 0.349 280 F C -2.006 173.955 175.800 0.268 0.000 1.117 280 F CA -2.858 55.304 58.000 0.269 0.000 1.104 280 F CB 0.507 39.680 39.000 0.288 0.000 1.122 280 F HN -0.135 nan 8.300 nan 0.000 0.483 281 P HA 0.183 nan 4.420 nan 0.000 0.274 281 P C -0.715 176.801 177.300 0.359 0.000 1.237 281 P CA -0.302 62.985 63.100 0.313 0.000 0.793 281 P CB 1.333 33.169 31.700 0.226 0.000 0.977 282 V N -0.370 119.688 119.914 0.239 0.000 2.686 282 V HA 0.461 4.626 4.120 0.075 0.000 0.295 282 V C 0.180 176.371 176.094 0.161 0.000 1.057 282 V CA -0.540 61.889 62.300 0.215 0.000 1.012 282 V CB 0.313 32.218 31.823 0.137 0.000 1.006 282 V HN 0.288 nan 8.190 nan 0.000 0.477 283 I N 3.004 123.661 120.570 0.145 0.000 2.433 283 I HA 0.448 4.663 4.170 0.075 0.000 0.292 283 I C 0.022 176.135 176.117 -0.006 0.000 1.001 283 I CA -0.153 61.175 61.300 0.047 0.000 1.119 283 I CB 1.984 39.987 38.000 0.005 0.000 1.289 283 I HN 0.689 nan 8.210 nan 0.000 0.438 284 S N 7.079 122.744 115.700 -0.059 0.000 2.456 284 S HA 0.578 5.093 4.470 0.075 0.000 0.316 284 S C -0.382 174.097 174.600 -0.200 0.000 1.089 284 S CA -0.604 57.497 58.200 -0.166 0.000 1.101 284 S CB 0.946 64.027 63.200 -0.198 0.000 0.995 284 S HN 0.342 nan 8.310 nan 0.000 0.468 285 L N 3.965 125.007 121.223 -0.301 0.000 2.272 285 L HA 0.482 4.867 4.340 0.075 0.000 0.289 285 L C -1.131 175.455 176.870 -0.473 0.000 1.032 285 L CA -0.763 53.885 54.840 -0.320 0.000 0.810 285 L CB 0.399 42.265 42.059 -0.321 0.000 1.205 285 L HN 0.586 nan 8.230 nan 0.000 0.422 286 Y N 3.913 123.942 120.300 -0.450 0.000 2.326 286 Y HA 0.496 5.091 4.550 0.075 0.000 0.337 286 Y C 0.140 175.735 175.900 -0.509 0.000 1.023 286 Y CA -0.362 57.436 58.100 -0.503 0.000 1.143 286 Y CB 1.143 39.359 38.460 -0.408 0.000 1.183 286 Y HN 0.374 nan 8.280 nan 0.000 0.485 287 L N 4.169 125.006 121.223 -0.643 0.000 2.334 287 L HA 0.476 4.861 4.340 0.075 0.000 0.273 287 L C 0.097 176.759 176.870 -0.347 0.000 1.013 287 L CA -1.100 53.400 54.840 -0.568 0.000 0.816 287 L CB 1.720 43.260 42.059 -0.866 0.000 1.278 287 L HN 0.625 nan 8.230 nan 0.000 0.431 288 M N 1.520 121.062 119.600 -0.097 0.000 2.248 288 M HA 0.144 4.669 4.480 0.075 0.000 0.343 288 M C 0.495 176.895 176.300 0.167 0.000 1.243 288 M CA 0.482 55.810 55.300 0.045 0.000 1.025 288 M CB 0.614 33.261 32.600 0.078 0.000 1.759 288 M HN 0.745 nan 8.290 nan 0.000 0.452 289 G N 2.879 111.824 108.800 0.242 0.000 2.606 289 G HA2 0.266 4.271 3.960 0.075 0.000 0.262 289 G HA3 0.266 4.271 3.960 0.075 0.000 0.262 289 G C 0.073 175.138 174.900 0.275 0.000 1.394 289 G CA -0.335 44.998 45.100 0.388 0.000 1.044 289 G HN 0.773 nan 8.290 nan 0.000 0.553 290 E N -1.289 119.065 120.200 0.256 0.000 2.460 290 E HA 0.112 4.507 4.350 0.075 0.000 0.200 290 E C 1.044 177.713 176.600 0.115 0.000 1.011 290 E CA 0.127 56.624 56.400 0.162 0.000 0.912 290 E CB 0.765 30.541 29.700 0.127 0.000 0.953 290 E HN 0.315 nan 8.360 nan 0.000 0.494 291 V N -1.661 118.331 119.914 0.130 0.000 3.166 291 V HA 0.517 4.682 4.120 0.075 0.000 0.317 291 V C 0.374 176.527 176.094 0.098 0.000 1.136 291 V CA -0.963 61.395 62.300 0.096 0.000 1.035 291 V CB 1.359 33.232 31.823 0.085 0.000 1.110 291 V HN -0.187 nan 8.190 nan 0.000 0.450 292 T N 2.789 117.387 114.554 0.074 0.000 2.867 292 T HA 0.169 4.565 4.350 0.075 0.000 0.297 292 T C 0.764 175.509 174.700 0.075 0.000 0.989 292 T CA 1.465 63.605 62.100 0.066 0.000 1.159 292 T CB -0.833 68.065 68.868 0.049 0.000 0.928 292 T HN 1.041 nan 8.240 nan 0.000 0.538 293 N N 0.555 119.299 118.700 0.074 0.000 2.741 293 N HA -0.180 4.605 4.740 0.075 0.000 0.251 293 N C -0.079 175.492 175.510 0.101 0.000 1.112 293 N CA 0.360 53.455 53.050 0.074 0.000 0.750 293 N CB -0.319 38.204 38.487 0.059 0.000 1.119 293 N HN 0.597 nan 8.380 nan 0.000 0.561 294 Q N 1.424 121.301 119.800 0.129 0.000 2.316 294 Q HA 0.507 4.892 4.340 0.075 0.000 0.264 294 Q C -0.679 175.452 176.000 0.218 0.000 0.987 294 Q CA -0.228 55.681 55.803 0.178 0.000 0.852 294 Q CB 1.815 30.671 28.738 0.196 0.000 1.287 294 Q HN 0.272 nan 8.270 nan 0.000 0.448 295 S N 2.898 118.747 115.700 0.249 0.000 2.745 295 S HA 0.892 5.407 4.470 0.075 0.000 0.306 295 S C -0.537 174.270 174.600 0.345 0.000 1.137 295 S CA -0.649 57.697 58.200 0.243 0.000 0.900 295 S CB 1.278 64.566 63.200 0.147 0.000 1.176 295 S HN 0.581 nan 8.310 nan 0.000 0.520 296 F N -1.463 118.524 119.950 0.061 0.000 2.692 296 F HA 0.866 5.438 4.527 0.075 0.000 0.320 296 F C -0.796 174.814 175.800 -0.317 0.000 1.123 296 F CA -1.352 56.560 58.000 -0.147 0.000 0.961 296 F CB 1.337 40.027 39.000 -0.517 0.000 1.383 296 F HN 0.939 nan 8.300 nan 0.000 0.483 297 R N 1.971 122.212 120.500 -0.431 0.000 2.750 297 R HA 0.824 5.209 4.340 0.075 0.000 0.281 297 R C -1.537 174.470 176.300 -0.490 0.000 0.972 297 R CA -0.928 54.669 56.100 -0.838 0.000 0.912 297 R CB 2.478 31.879 30.300 -1.499 0.000 1.187 297 R HN 0.994 nan 8.270 nan 0.000 0.464 298 I N -0.556 119.675 120.570 -0.565 0.000 2.441 298 I HA 0.521 4.736 4.170 0.075 0.000 0.295 298 I C -1.048 174.941 176.117 -0.214 0.000 0.994 298 I CA -0.750 60.289 61.300 -0.434 0.000 1.144 298 I CB 2.470 39.934 38.000 -0.893 0.000 1.314 298 I HN 0.522 nan 8.210 nan 0.000 0.445 299 T N 7.430 122.008 114.554 0.039 0.000 2.792 299 T HA 0.617 5.012 4.350 0.075 0.000 0.280 299 T C -0.072 174.750 174.700 0.203 0.000 0.990 299 T CA -0.432 61.705 62.100 0.061 0.000 0.960 299 T CB 1.359 70.239 68.868 0.020 0.000 0.939 299 T HN 0.632 nan 8.240 nan 0.000 0.439 300 I N 0.843 121.515 120.570 0.170 0.000 2.648 300 I HA 0.715 4.930 4.170 0.075 0.000 0.304 300 I C -0.830 175.382 176.117 0.160 0.000 1.009 300 I CA -1.312 60.090 61.300 0.170 0.000 1.114 300 I CB 1.204 39.331 38.000 0.211 0.000 1.293 300 I HN 0.394 nan 8.210 nan 0.000 0.449 301 L N 3.632 124.902 121.223 0.078 0.000 2.358 301 L HA 0.504 4.889 4.340 0.075 0.000 0.268 301 L C -1.454 175.328 176.870 -0.147 0.000 1.032 301 L CA -1.746 53.102 54.840 0.012 0.000 0.805 301 L CB 1.563 43.570 42.059 -0.086 0.000 1.253 301 L HN 0.447 nan 8.230 nan 0.000 0.452 302 P HA -0.171 nan 4.420 nan 0.000 0.219 302 P C 0.882 177.812 177.300 -0.617 0.000 1.146 302 P CA 1.153 63.736 63.100 -0.861 0.000 0.808 302 P CB 0.285 31.855 31.700 -0.217 0.000 0.779 303 Q N -0.411 119.037 119.800 -0.588 0.000 2.364 303 Q HA -0.129 4.256 4.340 0.075 0.000 0.209 303 Q C 2.307 178.138 176.000 -0.283 0.000 0.977 303 Q CA 1.352 56.766 55.803 -0.649 0.000 0.885 303 Q CB -0.498 27.764 28.738 -0.793 0.000 0.941 303 Q HN 0.466 nan 8.270 nan 0.000 0.464 304 Q N -1.492 118.173 119.800 -0.226 0.000 2.226 304 Q HA -0.039 4.346 4.340 0.075 0.000 0.199 304 Q C 0.884 176.900 176.000 0.027 0.000 0.945 304 Q CA 0.817 56.585 55.803 -0.059 0.000 0.861 304 Q CB 0.281 29.024 28.738 0.009 0.000 0.953 304 Q HN 0.665 nan 8.270 nan 0.000 0.490 305 Y N -1.531 118.779 120.300 0.016 0.000 2.468 305 Y HA 0.409 5.004 4.550 0.075 0.000 0.268 305 Y C -0.044 175.860 175.900 0.007 0.000 1.177 305 Y CA -0.346 57.743 58.100 -0.018 0.000 1.265 305 Y CB 0.044 38.477 38.460 -0.045 0.000 1.103 305 Y HN -0.184 nan 8.280 nan 0.000 0.522 306 L N 3.165 124.360 121.223 -0.046 0.000 2.301 306 L HA 0.449 4.834 4.340 0.075 0.000 0.278 306 L C -0.010 176.997 176.870 0.228 0.000 1.022 306 L CA -0.632 54.262 54.840 0.090 0.000 0.854 306 L CB 1.133 43.120 42.059 -0.120 0.000 1.226 306 L HN 0.132 nan 8.230 nan 0.000 0.429 307 R N 5.723 126.367 120.500 0.240 0.000 2.298 307 R HA 0.327 4.712 4.340 0.075 0.000 0.310 307 R C -2.323 174.157 176.300 0.300 0.000 1.068 307 R CA -1.395 54.840 56.100 0.225 0.000 0.957 307 R CB 0.989 31.367 30.300 0.130 0.000 1.003 307 R HN 0.219 nan 8.270 nan 0.000 0.454 308 P HA 0.010 nan 4.420 nan 0.000 0.271 308 P C -0.764 176.536 177.300 0.001 0.000 1.226 308 P CA -0.106 63.044 63.100 0.083 0.000 0.765 308 P CB 1.151 32.911 31.700 0.100 0.000 0.835 309 V N 0.231 120.102 119.914 -0.073 0.000 3.001 309 V HA 0.590 4.755 4.120 0.075 0.000 0.314 309 V C 0.388 176.437 176.094 -0.075 0.000 1.099 309 V CA -1.332 60.940 62.300 -0.046 0.000 0.989 309 V CB 1.569 33.383 31.823 -0.014 0.000 1.040 309 V HN 0.329 nan 8.190 nan 0.000 0.434 318 D N 0.313 120.722 120.400 0.016 0.000 2.481 318 D HA 0.506 5.191 4.640 0.075 0.000 0.246 318 D C -0.623 175.553 176.300 -0.208 0.000 1.109 318 D CA -0.008 53.942 54.000 -0.084 0.000 0.845 318 D CB 1.163 42.025 40.800 0.104 0.000 1.160 318 D HN 0.223 nan 8.370 nan 0.000 0.534 319 c N 2.305 120.637 118.600 -0.447 0.000 2.529 319 c HA 0.691 5.306 4.570 0.075 0.000 0.329 319 c C -0.728 173.005 174.090 -0.595 0.000 1.194 319 c CA -0.729 55.383 56.329 -0.362 0.000 1.779 319 c CB 0.260 42.659 42.510 -0.184 0.000 2.322 319 c HN 0.545 nan 8.230 nan 0.000 0.500 320 Y N 0.029 120.380 120.300 0.086 0.000 2.534 320 Y HA 0.515 5.110 4.550 0.075 0.000 0.345 320 Y C 0.058 176.075 175.900 0.196 0.000 1.031 320 Y CA -0.881 57.309 58.100 0.151 0.000 1.022 320 Y CB 1.338 39.920 38.460 0.203 0.000 1.292 320 Y HN 0.448 nan 8.280 nan 0.000 0.459 321 K N 1.505 122.090 120.400 0.308 0.000 2.156 321 K HA 0.366 4.731 4.320 0.075 0.000 0.254 321 K C -1.373 175.311 176.600 0.141 0.000 0.950 321 K CA -0.972 55.431 56.287 0.194 0.000 0.849 321 K CB 1.768 34.326 32.500 0.097 0.000 1.100 321 K HN 0.512 nan 8.250 nan 0.000 0.434 322 F N 1.896 121.622 119.950 -0.373 0.000 2.502 322 F HA 0.140 4.712 4.527 0.075 0.000 0.371 322 F C 0.439 176.178 175.800 -0.101 0.000 1.083 322 F CA -0.513 57.251 58.000 -0.393 0.000 1.174 322 F CB 0.466 38.919 39.000 -0.912 0.000 1.096 322 F HN 0.613 nan 8.300 nan 0.000 0.545 323 A N 7.802 130.459 122.820 -0.272 0.000 2.708 323 A HA 0.415 4.780 4.320 0.075 0.000 0.293 323 A C 0.029 177.427 177.584 -0.310 0.000 1.303 323 A CA -0.265 51.658 52.037 -0.190 0.000 0.949 323 A CB -0.939 18.045 19.000 -0.026 0.000 1.121 323 A HN 0.603 nan 8.150 nan 0.000 0.542 324 I N 1.403 121.549 120.570 -0.706 0.000 2.378 324 I HA 0.426 4.641 4.170 0.075 0.000 0.291 324 I C 0.104 176.139 176.117 -0.137 0.000 0.992 324 I CA -0.336 60.694 61.300 -0.451 0.000 1.154 324 I CB 2.120 39.754 38.000 -0.609 0.000 1.315 324 I HN 0.333 nan 8.210 nan 0.000 0.448 325 S N 4.400 120.073 115.700 -0.045 0.000 2.651 325 S HA 0.472 4.987 4.470 0.075 0.000 0.279 325 S C -0.959 173.358 174.600 -0.472 0.000 1.148 325 S CA -0.925 57.145 58.200 -0.217 0.000 0.837 325 S CB 2.035 65.138 63.200 -0.162 0.000 1.138 325 S HN 0.637 nan 8.310 nan 0.000 0.478 326 Q N 0.346 119.647 119.800 -0.832 0.000 2.259 326 Q HA 0.619 5.004 4.340 0.075 0.000 0.246 326 Q C -0.747 175.079 176.000 -0.291 0.000 0.920 326 Q CA -0.345 55.034 55.803 -0.706 0.000 0.895 326 Q CB 1.276 29.532 28.738 -0.803 0.000 1.220 326 Q HN 0.781 nan 8.270 nan 0.000 0.439 327 S N 0.512 116.110 115.700 -0.169 0.000 2.570 327 S HA 0.425 4.940 4.470 0.075 0.000 0.286 327 S C -0.293 174.253 174.600 -0.089 0.000 1.099 327 S CA -0.197 57.936 58.200 -0.111 0.000 0.913 327 S CB 1.598 64.743 63.200 -0.092 0.000 1.085 327 S HN 0.701 nan 8.310 nan 0.000 0.480 328 S N 0.681 116.326 115.700 -0.091 0.000 2.629 328 S HA 0.163 4.678 4.470 0.075 0.000 0.236 328 S C 0.629 175.138 174.600 -0.152 0.000 1.010 328 S CA 0.394 58.535 58.200 -0.098 0.000 0.981 328 S CB -0.125 63.037 63.200 -0.063 0.000 0.919 328 S HN 0.914 nan 8.310 nan 0.000 0.514 329 T N -1.833 112.631 114.554 -0.151 0.000 3.339 329 T HA 0.632 5.027 4.350 0.075 0.000 0.292 329 T C 0.788 175.367 174.700 -0.202 0.000 1.012 329 T CA 0.044 62.038 62.100 -0.176 0.000 0.937 329 T CB 0.061 68.850 68.868 -0.131 0.000 1.164 329 T HN 1.316 nan 8.240 nan 0.000 0.509 330 G N 1.010 109.691 108.800 -0.199 0.000 2.592 330 G HA2 0.008 4.013 3.960 0.075 0.000 0.684 330 G HA3 0.008 4.013 3.960 0.075 0.000 0.684 330 G C -0.495 174.350 174.900 -0.093 0.000 1.291 330 G CA -0.683 44.324 45.100 -0.155 0.000 0.891 330 G HN 0.462 nan 8.290 nan 0.000 0.544 331 T N 0.032 114.558 114.554 -0.046 0.000 2.901 331 T HA 0.478 4.873 4.350 0.075 0.000 0.301 331 T C 0.404 175.076 174.700 -0.047 0.000 1.012 331 T CA 0.162 62.249 62.100 -0.022 0.000 1.135 331 T CB 1.312 70.188 68.868 0.013 0.000 0.936 331 T HN 1.120 nan 8.240 nan 0.000 0.539 332 V N 4.994 124.888 119.914 -0.033 0.000 2.407 332 V HA 0.314 4.479 4.120 0.075 0.000 0.291 332 V C 0.011 176.114 176.094 0.015 0.000 1.018 332 V CA -0.703 61.584 62.300 -0.021 0.000 0.842 332 V CB 1.409 33.214 31.823 -0.029 0.000 0.996 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.672 124.298 119.600 0.044 0.000 2.497 333 M HA 0.379 4.904 4.480 0.075 0.000 0.336 333 M C 0.963 177.324 176.300 0.102 0.000 1.378 333 M CA 0.195 55.538 55.300 0.073 0.000 1.375 333 M CB 0.478 33.135 32.600 0.095 0.000 1.337 333 M HN 0.815 nan 8.290 nan 0.000 0.461 334 G N 0.950 109.801 108.800 0.085 0.000 2.574 334 G HA2 0.512 4.517 3.960 0.075 0.000 0.248 334 G HA3 0.512 4.517 3.960 0.075 0.000 0.248 334 G C 0.873 175.843 174.900 0.116 0.000 1.422 334 G CA 0.028 45.184 45.100 0.093 0.000 1.051 334 G HN 0.686 nan 8.290 nan 0.000 0.560 335 A N -1.408 121.484 122.820 0.120 0.000 1.978 335 A HA 0.009 4.374 4.320 0.075 0.000 0.220 335 A C 2.521 180.185 177.584 0.134 0.000 1.170 335 A CA 1.914 54.038 52.037 0.143 0.000 0.636 335 A CB -0.722 18.406 19.000 0.213 0.000 0.810 335 A HN 0.482 nan 8.150 nan 0.000 0.448 336 V N 0.440 120.424 119.914 0.116 0.000 2.380 336 V HA -0.291 3.874 4.120 0.075 0.000 0.251 336 V C 2.398 178.574 176.094 0.137 0.000 1.063 336 V CA 1.991 64.358 62.300 0.112 0.000 1.055 336 V CB -0.560 31.320 31.823 0.095 0.000 0.657 336 V HN 0.549 nan 8.190 nan 0.000 0.455 337 I N -1.019 119.649 120.570 0.164 0.000 2.277 337 I HA -0.152 4.063 4.170 0.075 0.000 0.243 337 I C 2.388 178.718 176.117 0.355 0.000 1.094 337 I CA 1.680 63.131 61.300 0.252 0.000 1.393 337 I CB -0.760 37.364 38.000 0.208 0.000 1.078 337 I HN 0.309 nan 8.210 nan 0.000 0.417 338 M N 0.189 119.950 119.600 0.268 0.000 2.229 338 M HA -0.169 4.356 4.480 0.075 0.000 0.264 338 M C 1.962 178.363 176.300 0.167 0.000 1.063 338 M CA 1.495 56.957 55.300 0.269 0.000 1.114 338 M CB -0.468 32.222 32.600 0.150 0.000 1.387 338 M HN 0.191 nan 8.290 nan 0.000 0.420 339 E N 0.225 120.474 120.200 0.082 0.000 2.204 339 E HA -0.128 4.267 4.350 0.075 0.000 0.195 339 E C 1.962 178.514 176.600 -0.079 0.000 0.990 339 E CA 0.955 57.364 56.400 0.016 0.000 0.821 339 E CB -0.259 29.471 29.700 0.051 0.000 0.750 339 E HN 0.618 nan 8.360 nan 0.000 0.477 340 G N -0.168 108.480 108.800 -0.253 0.000 2.848 340 G HA2 0.016 4.021 3.960 0.075 0.000 0.208 340 G HA3 0.016 4.021 3.960 0.075 0.000 0.208 340 G C 0.087 174.374 174.900 -1.021 0.000 1.152 340 G CA 0.140 44.814 45.100 -0.710 0.000 0.789 340 G HN 0.012 nan 8.290 nan 0.000 0.531 341 F N -2.807 117.208 119.950 0.109 0.000 2.643 341 F HA 0.454 5.025 4.527 0.075 0.000 0.314 341 F C -1.000 174.872 175.800 0.119 0.000 1.096 341 F CA -1.734 56.336 58.000 0.116 0.000 0.953 341 F CB 1.432 40.546 39.000 0.191 0.000 1.345 341 F HN -0.125 nan 8.300 nan 0.000 0.468 342 Y N 2.186 122.563 120.300 0.128 0.000 2.350 342 Y HA 0.661 5.255 4.550 0.075 0.000 0.340 342 Y C -0.973 174.806 175.900 -0.201 0.000 1.006 342 Y CA -1.397 56.683 58.100 -0.034 0.000 1.166 342 Y CB 0.878 39.305 38.460 -0.054 0.000 1.168 342 Y HN 0.299 nan 8.280 nan 0.000 0.502 343 V N 7.395 127.015 119.914 -0.490 0.000 2.409 343 V HA 0.372 4.537 4.120 0.075 0.000 0.291 343 V C -0.714 174.808 176.094 -0.953 0.000 1.020 343 V CA -1.011 60.791 62.300 -0.829 0.000 0.848 343 V CB 1.423 32.822 31.823 -0.706 0.000 0.990 343 V HN 0.543 nan 8.190 nan 0.000 0.430 344 V N 5.616 124.895 119.914 -1.057 0.000 2.350 344 V HA 0.421 4.586 4.120 0.075 0.000 0.276 344 V C -0.435 175.134 176.094 -0.875 0.000 1.028 344 V CA -0.306 61.504 62.300 -0.818 0.000 0.860 344 V CB 1.106 32.566 31.823 -0.605 0.000 0.990 344 V HN 0.713 nan 8.190 nan 0.000 0.453 345 F N 2.974 122.422 119.950 -0.836 0.000 2.451 345 F HA 0.287 4.860 4.527 0.077 0.000 0.356 345 F C 0.779 176.214 175.800 -0.609 0.000 1.178 345 F CA -0.426 57.011 58.000 -0.939 0.000 1.210 345 F CB 0.480 38.374 39.000 -1.844 0.000 1.504 345 F HN 0.427 nan 8.300 nan 0.000 0.598 346 D N 2.960 123.235 120.400 -0.207 0.000 2.563 346 D HA 0.122 4.807 4.640 0.075 0.000 0.222 346 D C 1.414 177.735 176.300 0.036 0.000 1.145 346 D CA 0.024 53.981 54.000 -0.072 0.000 1.001 346 D CB 0.231 40.998 40.800 -0.056 0.000 1.049 346 D HN 0.424 nan 8.370 nan 0.000 0.515 347 R N 1.418 121.977 120.500 0.099 0.000 2.105 347 R HA -0.120 4.265 4.340 0.075 0.000 0.239 347 R C 2.111 178.527 176.300 0.192 0.000 1.135 347 R CA 1.487 57.737 56.100 0.250 0.000 0.967 347 R CB -0.078 30.412 30.300 0.317 0.000 0.861 347 R HN 0.348 nan 8.270 nan 0.000 0.442 348 A N 1.120 124.021 122.820 0.136 0.000 1.940 348 A HA -0.157 4.208 4.320 0.075 0.000 0.219 348 A C 1.717 179.334 177.584 0.055 0.000 1.176 348 A CA 1.346 53.441 52.037 0.098 0.000 0.631 348 A CB -0.184 18.862 19.000 0.077 0.000 0.814 348 A HN 0.233 nan 8.150 nan 0.000 0.446 349 R N -1.314 119.200 120.500 0.023 0.000 2.546 349 R HA 0.213 4.598 4.340 0.075 0.000 0.320 349 R C -0.501 175.803 176.300 0.008 0.000 1.021 349 R CA -0.120 55.970 56.100 -0.016 0.000 1.088 349 R CB 0.179 30.420 30.300 -0.098 0.000 1.278 349 R HN 0.405 nan 8.270 nan 0.000 0.557 350 K N 1.633 122.074 120.400 0.069 0.000 3.257 350 K HA -0.244 4.121 4.320 0.075 0.000 0.270 350 K C -0.723 175.939 176.600 0.103 0.000 0.984 350 K CA 1.000 57.349 56.287 0.104 0.000 0.739 350 K CB -1.211 31.330 32.500 0.067 0.000 1.351 350 K HN 0.474 nan 8.250 nan 0.000 0.463 351 R N -0.831 119.728 120.500 0.097 0.000 2.710 351 R HA 0.655 5.040 4.340 0.075 0.000 0.270 351 R C -1.092 175.263 176.300 0.091 0.000 1.021 351 R CA -1.136 55.033 56.100 0.115 0.000 0.889 351 R CB 1.303 31.645 30.300 0.070 0.000 1.243 351 R HN 0.054 nan 8.270 nan 0.000 0.464 352 I N 1.175 121.796 120.570 0.085 0.000 2.406 352 I HA 0.469 4.684 4.170 0.075 0.000 0.290 352 I C 0.100 176.088 176.117 -0.216 0.000 0.999 352 I CA -0.909 60.265 61.300 -0.211 0.000 1.124 352 I CB 2.286 40.081 38.000 -0.342 0.000 1.289 352 I HN 0.871 nan 8.210 nan 0.000 0.441 353 G N 5.225 113.665 108.800 -0.600 0.000 2.400 353 G HA2 0.717 4.722 3.960 0.075 0.000 0.333 353 G HA3 0.717 4.722 3.960 0.075 0.000 0.333 353 G C -1.324 173.010 174.900 -0.943 0.000 1.143 353 G CA -0.249 44.239 45.100 -1.021 0.000 0.914 353 G HN 0.330 nan 8.290 nan 0.000 0.480 354 F N 0.562 120.152 119.950 -0.601 0.000 2.529 354 F HA 0.724 5.296 4.527 0.075 0.000 0.320 354 F C 0.446 176.060 175.800 -0.310 0.000 1.118 354 F CA -0.507 57.253 58.000 -0.401 0.000 0.915 354 F CB 2.684 41.487 39.000 -0.328 0.000 1.161 354 F HN 0.707 nan 8.300 nan 0.000 0.445 355 A N 1.639 124.463 122.820 0.006 0.000 2.556 355 A HA 0.765 5.130 4.320 0.075 0.000 0.294 355 A C -1.339 176.438 177.584 0.321 0.000 1.091 355 A CA -0.862 51.239 52.037 0.106 0.000 0.704 355 A CB 1.159 20.094 19.000 -0.109 0.000 1.300 355 A HN 0.447 nan 8.150 nan 0.000 0.406 356 V N 1.768 121.847 119.914 0.274 0.000 2.540 356 V HA 0.207 4.372 4.120 0.075 0.000 0.297 356 V C 1.206 177.365 176.094 0.109 0.000 1.024 356 V CA 0.508 62.885 62.300 0.128 0.000 1.105 356 V CB 0.919 32.703 31.823 -0.065 0.000 0.938 356 V HN 0.919 nan 8.190 nan 0.000 0.482 357 S N 4.156 119.886 115.700 0.050 0.000 2.576 357 S HA 0.396 4.911 4.470 0.075 0.000 0.276 357 S C 1.354 176.020 174.600 0.111 0.000 1.339 357 S CA -0.095 58.166 58.200 0.101 0.000 1.039 357 S CB 1.347 64.598 63.200 0.086 0.000 0.902 357 S HN 0.983 nan 8.310 nan 0.000 0.516 358 A N 2.601 125.463 122.820 0.069 0.000 2.067 358 A HA -0.023 4.342 4.320 0.075 0.000 0.219 358 A C 1.669 179.311 177.584 0.096 0.000 1.158 358 A CA 1.224 53.300 52.037 0.065 0.000 0.661 358 A CB -1.057 17.934 19.000 -0.015 0.000 0.801 358 A HN 1.257 nan 8.150 nan 0.000 0.452 359 c N 0.074 118.726 118.600 0.087 0.000 2.429 359 c HA 0.525 5.141 4.570 0.075 0.000 0.310 359 c C 0.353 174.484 174.090 0.068 0.000 1.446 359 c CA -0.753 55.608 56.329 0.053 0.000 1.747 359 c CB -1.996 40.527 42.510 0.022 0.000 2.865 359 c HN 0.584 nan 8.230 nan 0.000 0.554 360 H N -0.783 118.282 119.070 -0.008 0.000 2.487 360 H HA 0.565 5.166 4.556 0.075 0.000 0.333 360 H C -0.978 174.358 175.328 0.013 0.000 1.114 360 H CA -0.940 55.084 56.048 -0.040 0.000 1.310 360 H CB 1.342 31.047 29.762 -0.096 0.000 1.462 360 H HN 0.187 nan 8.280 nan 0.000 0.516 361 V N 6.939 126.751 119.914 -0.170 0.000 2.356 361 V HA 0.089 4.254 4.120 0.075 0.000 0.258 361 V C 0.547 176.463 176.094 -0.297 0.000 1.065 361 V CA -0.307 61.820 62.300 -0.287 0.000 0.935 361 V CB -0.761 30.928 31.823 -0.223 0.000 1.061 361 V HN 0.890 nan 8.190 nan 0.000 0.484 362 H N 2.405 121.226 119.070 -0.414 0.000 2.670 362 H HA 0.713 5.314 4.556 0.075 0.000 0.361 362 H C -0.639 174.512 175.328 -0.295 0.000 1.169 362 H CA -1.054 54.814 56.048 -0.300 0.000 1.198 362 H CB 2.171 31.795 29.762 -0.229 0.000 1.700 362 H HN 0.591 nan 8.280 nan 0.000 0.542 363 D N -0.393 119.882 120.400 -0.208 0.000 2.481 363 D HA 0.023 4.708 4.640 0.075 0.000 0.283 363 D C 1.193 177.398 176.300 -0.159 0.000 1.192 363 D CA -0.320 53.518 54.000 -0.270 0.000 1.100 363 D CB 0.466 41.083 40.800 -0.305 0.000 1.166 363 D HN 0.738 nan 8.370 nan 0.000 0.584 364 E N -1.017 118.976 120.200 -0.344 0.000 2.276 364 E HA 0.033 4.428 4.350 0.075 0.000 0.193 364 E C 1.572 178.011 176.600 -0.268 0.000 0.983 364 E CA 0.341 56.506 56.400 -0.391 0.000 0.861 364 E CB -0.358 28.930 29.700 -0.687 0.000 0.817 364 E HN 0.502 nan 8.360 nan 0.000 0.485 365 F N 0.901 120.874 119.950 0.038 0.000 2.559 365 F HA 0.346 4.918 4.527 0.075 0.000 0.286 365 F C 1.398 177.222 175.800 0.039 0.000 1.108 365 F CA -0.480 57.542 58.000 0.038 0.000 1.436 365 F CB 0.545 39.568 39.000 0.038 0.000 1.130 365 F HN -0.274 nan 8.300 nan 0.000 0.584 366 R N -0.460 120.149 120.500 0.181 0.000 2.854 366 R HA 0.597 4.982 4.340 0.075 0.000 0.271 366 R C -0.942 175.416 176.300 0.096 0.000 0.994 366 R CA -0.600 55.577 56.100 0.127 0.000 0.945 366 R CB 2.174 32.547 30.300 0.122 0.000 1.194 366 R HN -0.212 nan 8.270 nan 0.000 0.476 367 T N -0.171 114.435 114.554 0.087 0.000 2.923 367 T HA 0.546 4.941 4.350 0.075 0.000 0.311 367 T C -1.134 173.610 174.700 0.073 0.000 1.183 367 T CA -0.484 61.681 62.100 0.108 0.000 1.020 367 T CB 1.492 70.400 68.868 0.066 0.000 1.165 367 T HN 0.679 nan 8.240 nan 0.000 0.482 368 A N 2.360 125.229 122.820 0.082 0.000 2.511 368 A HA 0.681 5.046 4.320 0.075 0.000 0.242 368 A C 0.492 178.061 177.584 -0.026 0.000 1.069 368 A CA 0.246 52.280 52.037 -0.005 0.000 0.763 368 A CB -0.425 18.479 19.000 -0.161 0.000 1.001 368 A HN 1.358 nan 8.150 nan 0.000 0.498 369 A N 1.755 124.641 122.820 0.110 0.000 2.515 369 A HA 0.700 5.065 4.320 0.075 0.000 0.296 369 A C -1.001 176.688 177.584 0.176 0.000 1.094 369 A CA -0.486 51.613 52.037 0.103 0.000 0.718 369 A CB 1.630 20.655 19.000 0.042 0.000 1.307 369 A HN 1.271 nan 8.150 nan 0.000 0.408 370 V N 1.651 121.628 119.914 0.105 0.000 2.443 370 V HA 0.515 4.680 4.120 0.075 0.000 0.293 370 V C -0.534 175.483 176.094 -0.128 0.000 1.021 370 V CA -0.310 61.983 62.300 -0.012 0.000 0.848 370 V CB 1.116 32.976 31.823 0.062 0.000 0.998 370 V HN 0.945 nan 8.190 nan 0.000 0.424 371 E N 2.586 122.629 120.200 -0.261 0.000 2.293 371 E HA 0.830 5.225 4.350 0.075 0.000 0.270 371 E C -0.019 176.253 176.600 -0.547 0.000 0.879 371 E CA -0.623 55.608 56.400 -0.283 0.000 0.756 371 E CB 2.902 32.586 29.700 -0.027 0.000 1.208 371 E HN 0.866 nan 8.360 nan 0.000 0.428 372 G N 1.741 110.053 108.800 -0.814 0.000 2.489 372 G HA2 0.458 4.463 3.960 0.075 0.000 0.305 372 G HA3 0.458 4.463 3.960 0.075 0.000 0.305 372 G C -2.867 171.769 174.900 -0.440 0.000 1.311 372 G CA -0.765 43.769 45.100 -0.943 0.000 0.813 372 G HN 0.379 nan 8.290 nan 0.000 0.480 373 P HA 0.684 nan 4.420 nan 0.000 0.279 373 P C -1.410 175.624 177.300 -0.443 0.000 1.252 373 P CA -0.300 62.712 63.100 -0.146 0.000 0.811 373 P CB 1.184 32.979 31.700 0.159 0.000 1.035 374 F N -0.936 119.041 119.950 0.044 0.000 2.598 374 F HA 0.405 4.977 4.527 0.075 0.000 0.327 374 F C 0.175 176.016 175.800 0.068 0.000 1.057 374 F CA -1.038 57.002 58.000 0.066 0.000 0.957 374 F CB 1.752 40.822 39.000 0.118 0.000 1.278 374 F HN -0.063 nan 8.300 nan 0.000 0.484 375 V N 1.135 121.192 119.914 0.238 0.000 2.427 375 V HA 0.566 4.731 4.120 0.075 0.000 0.286 375 V C -0.534 175.620 176.094 0.100 0.000 1.034 375 V CA -0.271 62.112 62.300 0.139 0.000 0.893 375 V CB 1.515 33.393 31.823 0.092 0.000 0.982 375 V HN 0.806 nan 8.190 nan 0.000 0.452 376 T N 6.020 120.619 114.554 0.074 0.000 2.971 376 T HA 0.561 4.956 4.350 0.075 0.000 0.304 376 T C -0.550 174.169 174.700 0.031 0.000 1.038 376 T CA -0.473 61.643 62.100 0.027 0.000 1.007 376 T CB 1.286 70.160 68.868 0.010 0.000 1.055 376 T HN 0.314 nan 8.240 nan 0.000 0.451 377 L N 2.199 123.431 121.223 0.016 0.000 2.399 377 L HA 0.439 4.824 4.340 0.075 0.000 0.265 377 L C 0.223 177.103 176.870 0.017 0.000 1.089 377 L CA -0.658 54.193 54.840 0.019 0.000 0.802 377 L CB 0.417 42.483 42.059 0.012 0.000 1.180 377 L HN 0.724 nan 8.230 nan 0.000 0.454 378 D N 1.350 121.762 120.400 0.020 0.000 2.772 378 D HA -0.219 4.466 4.640 0.075 0.000 0.233 378 D C 1.104 177.419 176.300 0.026 0.000 1.143 378 D CA 0.767 54.778 54.000 0.019 0.000 0.700 378 D CB -0.544 40.262 40.800 0.010 0.000 1.076 378 D HN 0.605 nan 8.370 nan 0.000 0.430 379 M N -0.520 119.101 119.600 0.035 0.000 2.159 379 M HA -0.186 4.339 4.480 0.075 0.000 0.263 379 M C 2.080 178.409 176.300 0.049 0.000 1.063 379 M CA 1.538 56.864 55.300 0.043 0.000 1.110 379 M CB -0.097 32.535 32.600 0.053 0.000 1.374 379 M HN -0.057 nan 8.290 nan 0.000 0.411 380 E N 0.650 120.878 120.200 0.045 0.000 2.268 380 E HA -0.167 4.228 4.350 0.075 0.000 0.195 380 E C 1.174 177.800 176.600 0.043 0.000 0.995 380 E CA 0.983 57.411 56.400 0.047 0.000 0.836 380 E CB -0.033 29.690 29.700 0.038 0.000 0.763 380 E HN 0.340 nan 8.360 nan 0.000 0.491 381 D N -1.079 119.341 120.400 0.034 0.000 2.312 381 D HA -0.095 4.590 4.640 0.075 0.000 0.211 381 D C 1.269 177.595 176.300 0.043 0.000 0.964 381 D CA 0.479 54.496 54.000 0.029 0.000 0.877 381 D CB -0.192 40.618 40.800 0.016 0.000 0.924 381 D HN 0.303 nan 8.370 nan 0.000 0.515 382 c N 0.745 119.379 118.600 0.056 0.000 2.448 382 c HA 0.148 4.763 4.570 0.075 0.000 0.280 382 c C 1.684 175.842 174.090 0.114 0.000 1.398 382 c CA -0.162 56.212 56.329 0.076 0.000 1.774 382 c CB -1.077 41.485 42.510 0.087 0.000 1.888 382 c HN 0.231 nan 8.230 nan 0.000 0.519 383 G N -0.824 108.042 108.800 0.110 0.000 2.441 383 G HA2 0.320 4.325 3.960 0.075 0.000 0.243 383 G HA3 0.320 4.325 3.960 0.075 0.000 0.243 383 G C -0.860 174.146 174.900 0.177 0.000 1.281 383 G CA 0.084 45.270 45.100 0.143 0.000 0.854 383 G HN 0.459 nan 8.290 nan 0.000 0.560 384 Y N 2.567 122.926 120.300 0.099 0.000 2.334 384 Y HA 0.449 5.044 4.550 0.075 0.000 0.328 384 Y C 0.224 176.180 175.900 0.094 0.000 1.130 384 Y CA -0.920 57.246 58.100 0.110 0.000 1.163 384 Y CB 1.056 39.624 38.460 0.181 0.000 1.207 384 Y HN 0.522 nan 8.280 nan 0.000 0.471 385 N N 0.000 118.239 118.700 -0.768 0.000 1.763 385 N HA 0.000 4.785 4.740 0.075 0.000 0.220 385 N CA 0.000 52.694 53.050 -0.594 0.000 0.885 385 N CB 0.000 38.315 38.487 -0.286 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667