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 3dm6_1_C 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 SLQLcGAXXX XXXXXXXXXV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTXXXX XcGYN 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 0.000 176.655 176.600 0.091 0.000 1.382 1 E CA 0.000 56.441 56.400 0.069 0.000 0.976 1 E CB 0.000 29.734 29.700 0.056 0.000 0.812 2 M N 1.065 120.715 119.600 0.083 0.000 2.506 2 M HA 0.118 4.592 4.480 -0.010 0.000 0.260 2 M C 0.057 176.399 176.300 0.069 0.000 1.104 2 M CA 0.353 55.706 55.300 0.090 0.000 1.112 2 M CB 0.572 33.230 32.600 0.096 0.000 1.401 2 M HN -0.164 nan 8.290 nan 0.000 0.473 3 V N 2.457 122.402 119.914 0.052 0.000 2.644 3 V HA -0.145 3.969 4.120 -0.010 0.000 0.305 3 V C 0.457 176.559 176.094 0.014 0.000 1.053 3 V CA 0.978 63.293 62.300 0.025 0.000 1.186 3 V CB -0.010 31.818 31.823 0.008 0.000 0.895 3 V HN 0.623 nan 8.190 nan 0.000 0.490 4 D N 3.084 123.484 120.400 -0.000 0.000 2.873 4 D HA -0.171 4.463 4.640 -0.010 0.000 0.228 4 D C 0.807 177.078 176.300 -0.048 0.000 1.122 4 D CA 0.988 54.976 54.000 -0.020 0.000 0.758 4 D CB -0.862 39.925 40.800 -0.021 0.000 1.094 4 D HN 0.877 nan 8.370 nan 0.000 0.434 5 N N -0.070 118.610 118.700 -0.034 0.000 2.449 5 N HA 0.057 4.791 4.740 -0.010 0.000 0.191 5 N C 0.267 175.733 175.510 -0.072 0.000 1.161 5 N CA 0.288 53.300 53.050 -0.062 0.000 0.863 5 N CB 0.067 38.565 38.487 0.018 0.000 0.980 5 N HN 0.421 nan 8.380 nan 0.000 0.458 6 L N 0.299 121.479 121.223 -0.071 0.000 2.329 6 L HA 0.558 4.892 4.340 -0.010 0.000 0.279 6 L C 0.272 177.036 176.870 -0.176 0.000 1.014 6 L CA -0.869 53.911 54.840 -0.099 0.000 0.814 6 L CB 1.600 43.648 42.059 -0.019 0.000 1.257 6 L HN -0.053 nan 8.230 nan 0.000 0.424 7 R N 1.308 121.543 120.500 -0.443 0.000 2.950 7 R HA 0.918 5.252 4.340 -0.010 0.000 0.253 7 R C -0.392 175.361 176.300 -0.911 0.000 1.168 7 R CA -0.906 54.849 56.100 -0.574 0.000 1.014 7 R CB 2.025 32.023 30.300 -0.503 0.000 1.228 7 R HN 0.818 nan 8.270 nan 0.000 0.487 8 G N 0.198 108.675 108.800 -0.538 0.000 2.321 8 G HA2 0.161 4.115 3.960 -0.010 0.000 0.298 8 G HA3 0.161 4.115 3.960 -0.010 0.000 0.298 8 G C -1.847 172.988 174.900 -0.108 0.000 1.385 8 G CA -0.867 44.073 45.100 -0.267 0.000 0.856 8 G HN 0.521 nan 8.290 nan 0.000 0.584 9 K N -0.398 119.987 120.400 -0.024 0.000 2.182 9 K HA 0.714 5.028 4.320 -0.010 0.000 0.262 9 K C 0.370 176.916 176.600 -0.089 0.000 0.957 9 K CA -0.270 55.991 56.287 -0.043 0.000 0.842 9 K CB 1.816 34.314 32.500 -0.004 0.000 1.099 9 K HN 0.685 nan 8.250 nan 0.000 0.438 10 S N 2.654 118.304 115.700 -0.082 0.000 2.737 10 S HA 0.202 4.666 4.470 -0.010 0.000 0.315 10 S C 0.994 175.562 174.600 -0.053 0.000 1.236 10 S CA 1.454 59.608 58.200 -0.077 0.000 1.093 10 S CB -1.024 62.159 63.200 -0.029 0.000 0.832 10 S HN 1.118 nan 8.310 nan 0.000 0.507 11 G N 4.096 112.859 108.800 -0.062 0.000 2.168 11 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.197 11 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.197 11 G C 0.265 175.164 174.900 -0.002 0.000 0.997 11 G CA 0.327 45.418 45.100 -0.015 0.000 0.658 11 G HN 0.687 nan 8.290 nan 0.000 0.513 12 Q N -0.542 119.254 119.800 -0.006 0.000 2.103 12 Q HA 0.482 4.817 4.340 -0.010 0.000 0.219 12 Q C 0.744 176.889 176.000 0.241 0.000 0.784 12 Q CA 0.244 56.097 55.803 0.085 0.000 1.014 12 Q CB 2.191 30.954 28.738 0.041 0.000 1.183 12 Q HN 1.657 nan 8.270 nan 0.000 0.469 13 G N 0.814 109.649 108.800 0.059 0.000 2.640 13 G HA2 -0.150 3.804 3.960 -0.010 0.000 0.686 13 G HA3 -0.150 3.804 3.960 -0.010 0.000 0.686 13 G C -1.498 173.346 174.900 -0.093 0.000 1.229 13 G CA -1.054 44.067 45.100 0.034 0.000 0.796 13 G HN 0.094 nan 8.290 nan 0.000 0.654 14 Y N 0.768 121.029 120.300 -0.065 0.000 2.326 14 Y HA 0.628 5.173 4.550 -0.010 0.000 0.337 14 Y C 0.731 176.555 175.900 -0.127 0.000 1.023 14 Y CA -0.179 57.841 58.100 -0.132 0.000 1.143 14 Y CB 1.351 39.737 38.460 -0.123 0.000 1.183 14 Y HN 0.720 nan 8.280 nan 0.000 0.485 15 Y N 0.615 120.930 120.300 0.026 0.000 2.499 15 Y HA 0.786 5.329 4.550 -0.010 0.000 0.347 15 Y C -1.366 174.532 175.900 -0.003 0.000 0.987 15 Y CA -1.723 56.358 58.100 -0.032 0.000 1.044 15 Y CB 0.770 39.240 38.460 0.016 0.000 1.245 15 Y HN 0.385 nan 8.280 nan 0.000 0.461 16 V N 2.488 122.483 119.914 0.134 0.000 2.769 16 V HA 0.390 4.505 4.120 -0.010 0.000 0.312 16 V C -0.572 175.602 176.094 0.134 0.000 1.058 16 V CA -0.800 61.548 62.300 0.080 0.000 0.952 16 V CB 1.732 33.547 31.823 -0.013 0.000 1.019 16 V HN 0.990 nan 8.190 nan 0.000 0.445 17 E N 5.340 125.619 120.200 0.133 0.000 2.283 17 E HA 0.564 4.908 4.350 -0.010 0.000 0.278 17 E C -0.851 175.796 176.600 0.078 0.000 1.027 17 E CA -0.387 56.093 56.400 0.133 0.000 0.843 17 E CB 1.109 30.911 29.700 0.170 0.000 1.062 17 E HN 0.699 nan 8.360 nan 0.000 0.401 18 M N 1.757 121.387 119.600 0.049 0.000 2.704 18 M HA 0.388 4.862 4.480 -0.010 0.000 0.284 18 M C -0.860 175.460 176.300 0.034 0.000 1.275 18 M CA -0.970 54.334 55.300 0.007 0.000 0.811 18 M CB 2.528 35.082 32.600 -0.077 0.000 1.741 18 M HN 0.589 nan 8.290 nan 0.000 0.458 19 T N -0.475 114.097 114.554 0.031 0.000 2.900 19 T HA 0.832 5.176 4.350 -0.010 0.000 0.295 19 T C -0.823 173.905 174.700 0.048 0.000 1.044 19 T CA -0.849 61.274 62.100 0.038 0.000 0.995 19 T CB 1.689 70.580 68.868 0.038 0.000 1.072 19 T HN 0.717 nan 8.240 nan 0.000 0.473 20 V N -1.642 118.282 119.914 0.017 0.000 2.623 20 V HA 0.959 5.074 4.120 -0.010 0.000 0.304 20 V C 0.275 176.405 176.094 0.060 0.000 1.054 20 V CA -0.004 62.291 62.300 -0.008 0.000 0.882 20 V CB 0.570 32.245 31.823 -0.246 0.000 1.002 20 V HN 2.002 nan 8.190 nan 0.000 0.424 21 G N 3.191 112.065 108.800 0.124 0.000 2.712 21 G HA2 0.085 4.039 3.960 -0.010 0.000 0.686 21 G HA3 0.085 4.039 3.960 -0.010 0.000 0.686 21 G C -0.461 174.515 174.900 0.126 0.000 1.321 21 G CA -0.364 44.845 45.100 0.182 0.000 0.813 21 G HN 1.622 nan 8.290 nan 0.000 0.599 22 S N 3.515 119.285 115.700 0.117 0.000 2.422 22 S HA 0.688 5.152 4.470 -0.010 0.000 0.308 22 S C -1.816 172.828 174.600 0.074 0.000 1.097 22 S CA -0.851 57.398 58.200 0.081 0.000 1.099 22 S CB 2.038 65.279 63.200 0.068 0.000 0.976 22 S HN 0.780 nan 8.310 nan 0.000 0.471 23 P HA 0.254 nan 4.420 nan 0.000 0.272 23 P C -2.838 174.499 177.300 0.061 0.000 1.223 23 P CA -1.786 61.344 63.100 0.050 0.000 0.784 23 P CB -0.485 31.235 31.700 0.035 0.000 0.923 24 P HA 0.153 nan 4.420 nan 0.000 0.276 24 P C -0.429 176.900 177.300 0.049 0.000 1.253 24 P CA 0.211 63.344 63.100 0.055 0.000 0.766 24 P CB 0.551 32.276 31.700 0.042 0.000 0.845 25 Q N 1.475 121.311 119.800 0.060 0.000 2.267 25 Q HA 0.262 4.597 4.340 -0.010 0.000 0.255 25 Q C 0.017 176.035 176.000 0.031 0.000 0.923 25 Q CA -0.100 55.733 55.803 0.049 0.000 0.925 25 Q CB 0.869 29.658 28.738 0.086 0.000 1.195 25 Q HN 0.351 nan 8.270 nan 0.000 0.417 26 T N 4.064 118.634 114.554 0.026 0.000 2.728 26 T HA 0.454 4.798 4.350 -0.010 0.000 0.296 26 T C -0.519 174.197 174.700 0.026 0.000 0.940 26 T CA -0.207 61.911 62.100 0.031 0.000 1.013 26 T CB 0.049 68.938 68.868 0.035 0.000 0.912 26 T HN 0.304 nan 8.240 nan 0.000 0.484 27 L N 4.161 125.405 121.223 0.034 0.000 2.381 27 L HA 0.483 4.817 4.340 -0.010 0.000 0.268 27 L C 0.289 177.188 176.870 0.050 0.000 0.997 27 L CA -0.934 53.926 54.840 0.034 0.000 0.818 27 L CB 2.154 44.233 42.059 0.033 0.000 1.310 27 L HN 0.522 nan 8.230 nan 0.000 0.416 28 N N 3.023 121.737 118.700 0.023 0.000 2.458 28 N HA 0.417 5.151 4.740 -0.010 0.000 0.270 28 N C -1.100 174.465 175.510 0.092 0.000 1.102 28 N CA -0.451 52.608 53.050 0.016 0.000 0.967 28 N CB 1.062 39.405 38.487 -0.239 0.000 1.078 28 N HN 0.249 nan 8.380 nan 0.000 0.471 29 I N 3.492 124.135 120.570 0.122 0.000 2.439 29 I HA 0.185 4.350 4.170 -0.010 0.000 0.285 29 I C -0.121 175.989 176.117 -0.012 0.000 1.021 29 I CA -0.748 60.605 61.300 0.089 0.000 1.091 29 I CB 1.333 39.376 38.000 0.073 0.000 1.242 29 I HN 0.434 nan 8.210 nan 0.000 0.439 30 L N 7.576 128.659 121.223 -0.234 0.000 2.462 30 L HA 0.151 4.485 4.340 -0.010 0.000 0.272 30 L C -0.163 176.529 176.870 -0.296 0.000 1.166 30 L CA 0.299 54.824 54.840 -0.526 0.000 0.880 30 L CB 0.711 41.923 42.059 -1.413 0.000 1.142 30 L HN 0.344 nan 8.230 nan 0.000 0.473 31 V N 5.170 124.957 119.914 -0.212 0.000 2.389 31 V HA 0.218 4.332 4.120 -0.010 0.000 0.264 31 V C -0.357 175.634 176.094 -0.172 0.000 1.049 31 V CA -0.210 61.980 62.300 -0.183 0.000 0.932 31 V CB 0.915 32.646 31.823 -0.153 0.000 1.011 31 V HN 0.776 nan 8.190 nan 0.000 0.475 32 D N 3.087 123.394 120.400 -0.155 0.000 2.469 32 D HA 0.271 4.905 4.640 -0.010 0.000 0.251 32 D C 0.936 177.202 176.300 -0.057 0.000 1.173 32 D CA -0.266 53.680 54.000 -0.090 0.000 0.882 32 D CB 1.791 42.559 40.800 -0.053 0.000 1.129 32 D HN 0.556 nan 8.370 nan 0.000 0.549 33 T N 0.066 114.583 114.554 -0.061 0.000 3.169 33 T HA 0.231 4.576 4.350 -0.010 0.000 0.250 33 T C 1.343 176.158 174.700 0.192 0.000 1.111 33 T CA 0.124 62.224 62.100 -0.001 0.000 1.010 33 T CB 0.288 68.980 68.868 -0.294 0.000 0.984 33 T HN 0.303 nan 8.240 nan 0.000 0.537 34 G N 0.663 109.554 108.800 0.152 0.000 3.324 34 G HA2 0.450 4.404 3.960 -0.010 0.000 0.251 34 G HA3 0.450 4.404 3.960 -0.010 0.000 0.251 34 G C 0.314 175.351 174.900 0.229 0.000 1.072 34 G CA 0.173 45.411 45.100 0.229 0.000 0.787 34 G HN 0.744 nan 8.290 nan 0.000 0.537 35 S N -1.629 114.167 115.700 0.160 0.000 2.794 35 S HA 0.695 5.159 4.470 -0.010 0.000 0.299 35 S C 0.032 174.675 174.600 0.071 0.000 1.179 35 S CA 0.040 58.319 58.200 0.132 0.000 0.838 35 S CB 1.761 65.162 63.200 0.335 0.000 1.206 35 S HN -0.021 nan 8.310 nan 0.000 0.523 36 S N 0.105 115.848 115.700 0.073 0.000 2.911 36 S HA 0.373 4.838 4.470 -0.010 0.000 0.261 36 S C -0.672 174.014 174.600 0.144 0.000 1.021 36 S CA -0.449 57.795 58.200 0.073 0.000 1.222 36 S CB -0.222 62.988 63.200 0.017 0.000 1.171 36 S HN 0.675 nan 8.310 nan 0.000 0.669 37 N N 1.540 120.358 118.700 0.195 0.000 2.498 37 N HA 0.445 5.179 4.740 -0.010 0.000 0.287 37 N C -1.072 174.638 175.510 0.333 0.000 1.097 37 N CA -0.282 52.924 53.050 0.261 0.000 0.973 37 N CB 0.641 39.311 38.487 0.306 0.000 1.153 37 N HN 0.314 nan 8.380 nan 0.000 0.472 38 F N 1.652 121.688 119.950 0.143 0.000 2.411 38 F HA 0.639 5.159 4.527 -0.012 0.000 0.355 38 F C -0.285 175.544 175.800 0.049 0.000 1.117 38 F CA -0.616 57.433 58.000 0.081 0.000 1.139 38 F CB 0.423 39.483 39.000 0.099 0.000 1.120 38 F HN 0.465 nan 8.300 nan 0.000 0.493 39 A N 5.740 128.370 122.820 -0.317 0.000 2.520 39 A HA 0.689 5.003 4.320 -0.010 0.000 0.298 39 A C -1.568 175.721 177.584 -0.493 0.000 1.051 39 A CA -0.536 51.186 52.037 -0.524 0.000 0.690 39 A CB 1.540 20.118 19.000 -0.704 0.000 1.281 39 A HN 0.987 nan 8.150 nan 0.000 0.402 40 V N -0.375 119.279 119.914 -0.434 0.000 2.876 40 V HA 0.924 5.038 4.120 -0.010 0.000 0.312 40 V C 0.505 176.591 176.094 -0.013 0.000 1.085 40 V CA -0.297 61.897 62.300 -0.177 0.000 0.945 40 V CB 1.271 32.957 31.823 -0.228 0.000 1.017 40 V HN 1.780 nan 8.190 nan 0.000 0.428 41 G N 1.765 110.669 108.800 0.173 0.000 2.305 41 G HA2 0.495 4.450 3.960 -0.010 0.000 0.243 41 G HA3 0.495 4.450 3.960 -0.010 0.000 0.243 41 G C 0.461 175.466 174.900 0.176 0.000 1.288 41 G CA 0.224 45.447 45.100 0.205 0.000 0.901 41 G HN 1.975 nan 8.290 nan 0.000 0.516 42 A N 1.382 124.259 122.820 0.095 0.000 2.568 42 A HA 0.792 5.106 4.320 -0.010 0.000 0.287 42 A C 0.470 177.957 177.584 -0.160 0.000 0.967 42 A CA 0.656 52.758 52.037 0.108 0.000 1.004 42 A CB 0.067 19.130 19.000 0.105 0.000 1.233 42 A HN 2.144 nan 8.150 nan 0.000 0.513 43 A N -0.099 122.385 122.820 -0.561 0.000 2.590 43 A HA 0.668 4.982 4.320 -0.010 0.000 0.296 43 A C -3.428 173.662 177.584 -0.823 0.000 1.050 43 A CA -0.971 50.635 52.037 -0.719 0.000 0.697 43 A CB 0.319 19.165 19.000 -0.256 0.000 1.277 43 A HN 0.033 nan 8.150 nan 0.000 0.411 44 P HA 0.345 nan 4.420 nan 0.000 0.266 44 P C -0.821 176.388 177.300 -0.152 0.000 1.195 44 P CA 0.534 63.419 63.100 -0.358 0.000 0.768 44 P CB 0.256 31.875 31.700 -0.135 0.000 0.838 45 H N 3.764 122.715 119.070 -0.198 0.000 2.954 45 H HA 0.197 4.747 4.556 -0.010 0.000 0.361 45 H C -2.206 173.007 175.328 -0.193 0.000 1.122 45 H CA -1.998 53.937 56.048 -0.188 0.000 1.217 45 H CB 2.248 31.900 29.762 -0.184 0.000 1.776 45 H HN 0.193 nan 8.280 nan 0.000 0.533 46 P HA -0.052 nan 4.420 nan 0.000 0.229 46 P C 0.693 178.083 177.300 0.151 0.000 1.150 46 P CA 1.038 64.061 63.100 -0.128 0.000 0.765 46 P CB -0.146 31.359 31.700 -0.325 0.000 0.783 47 F N -1.464 118.638 119.950 0.254 0.000 2.682 47 F HA 0.241 4.762 4.527 -0.010 0.000 0.308 47 F C 1.204 176.731 175.800 -0.456 0.000 1.093 47 F CA -0.682 57.241 58.000 -0.128 0.000 1.244 47 F CB 0.515 39.425 39.000 -0.148 0.000 1.052 47 F HN -0.257 nan 8.300 nan 0.000 0.573 48 L N 0.460 121.544 121.223 -0.232 0.000 2.334 48 L HA 0.323 4.657 4.340 -0.010 0.000 0.275 48 L C 0.805 177.508 176.870 -0.277 0.000 1.036 48 L CA -0.620 53.989 54.840 -0.385 0.000 0.807 48 L CB 1.074 42.921 42.059 -0.354 0.000 1.231 48 L HN 0.096 nan 8.230 nan 0.000 0.438 49 H N 1.865 120.898 119.070 -0.062 0.000 2.874 49 H HA 0.225 4.775 4.556 -0.009 0.000 0.264 49 H C -0.043 175.273 175.328 -0.021 0.000 1.007 49 H CA 0.085 56.116 56.048 -0.029 0.000 1.207 49 H CB 0.702 30.433 29.762 -0.051 0.000 1.487 49 H HN 0.561 nan 8.280 nan 0.000 0.505 50 R N -0.493 120.051 120.500 0.074 0.000 2.762 50 R HA 0.458 4.792 4.340 -0.010 0.000 0.271 50 R C -1.734 174.620 176.300 0.090 0.000 1.038 50 R CA -0.995 55.103 56.100 -0.003 0.000 0.906 50 R CB 1.944 32.221 30.300 -0.038 0.000 1.259 50 R HN -0.011 nan 8.270 nan 0.000 0.457 51 Y N -3.316 116.982 120.300 -0.004 0.000 2.732 51 Y HA 0.378 4.922 4.550 -0.010 0.000 0.342 51 Y C -1.736 174.232 175.900 0.112 0.000 1.203 51 Y CA -1.653 56.460 58.100 0.022 0.000 1.092 51 Y CB 0.271 38.728 38.460 -0.005 0.000 1.345 51 Y HN 0.574 nan 8.280 nan 0.000 0.458 52 Y N 3.521 123.929 120.300 0.179 0.000 2.729 52 Y HA 0.160 4.704 4.550 -0.010 0.000 0.331 52 Y C -0.296 175.707 175.900 0.172 0.000 1.208 52 Y CA -0.162 58.006 58.100 0.114 0.000 1.521 52 Y CB 0.498 39.010 38.460 0.085 0.000 1.233 52 Y HN 0.643 nan 8.280 nan 0.000 0.539 53 Q N 7.421 127.272 119.800 0.085 0.000 2.462 53 Q HA 0.268 4.602 4.340 -0.010 0.000 0.247 53 Q C 0.844 176.660 176.000 -0.306 0.000 1.044 53 Q CA -0.519 55.230 55.803 -0.090 0.000 0.803 53 Q CB 1.076 29.765 28.738 -0.081 0.000 1.190 53 Q HN 0.754 nan 8.270 nan 0.000 0.507 54 R N 1.029 121.185 120.500 -0.573 0.000 2.189 54 R HA -0.175 4.159 4.340 -0.010 0.000 0.223 54 R C 2.175 178.209 176.300 -0.443 0.000 1.092 54 R CA 1.136 56.798 56.100 -0.730 0.000 0.989 54 R CB 0.167 29.865 30.300 -1.003 0.000 0.876 54 R HN 0.603 nan 8.270 nan 0.000 0.457 55 Q N 1.222 120.847 119.800 -0.292 0.000 2.083 55 Q HA -0.120 4.214 4.340 -0.010 0.000 0.198 55 Q C 1.637 177.579 176.000 -0.097 0.000 0.969 55 Q CA 1.412 57.109 55.803 -0.176 0.000 0.838 55 Q CB -0.333 28.329 28.738 -0.127 0.000 0.900 55 Q HN 0.394 nan 8.270 nan 0.000 0.436 56 L N 2.068 123.245 121.223 -0.076 0.000 2.675 56 L HA 0.166 4.500 4.340 -0.010 0.000 0.239 56 L C 0.994 177.871 176.870 0.012 0.000 1.151 56 L CA -0.024 54.800 54.840 -0.028 0.000 0.905 56 L CB -0.130 41.913 42.059 -0.026 0.000 1.057 56 L HN 0.098 nan 8.230 nan 0.000 0.435 57 S N -1.253 114.459 115.700 0.019 0.000 2.536 57 S HA 0.370 4.834 4.470 -0.010 0.000 0.298 57 S C 0.893 175.544 174.600 0.086 0.000 1.083 57 S CA -0.162 58.091 58.200 0.089 0.000 0.995 57 S CB 1.929 65.243 63.200 0.190 0.000 1.058 57 S HN 0.209 nan 8.310 nan 0.000 0.488 58 S N 1.752 117.511 115.700 0.098 0.000 2.475 58 S HA 0.016 4.480 4.470 -0.010 0.000 0.224 58 S C 1.286 175.959 174.600 0.122 0.000 1.042 58 S CA 0.705 58.960 58.200 0.092 0.000 0.935 58 S CB -0.877 62.361 63.200 0.064 0.000 0.801 58 S HN 0.821 nan 8.310 nan 0.000 0.509 59 T N -0.111 114.524 114.554 0.136 0.000 3.194 59 T HA 0.154 4.498 4.350 -0.010 0.000 0.251 59 T C 0.267 175.062 174.700 0.159 0.000 1.132 59 T CA -0.358 61.818 62.100 0.126 0.000 1.028 59 T CB -0.932 67.997 68.868 0.102 0.000 0.976 59 T HN 0.487 nan 8.240 nan 0.000 0.535 60 Y N 3.167 123.520 120.300 0.089 0.000 2.770 60 Y HA 0.185 4.730 4.550 -0.008 0.000 0.342 60 Y C 0.627 176.565 175.900 0.064 0.000 1.221 60 Y CA -0.718 57.437 58.100 0.090 0.000 1.560 60 Y CB 0.035 38.518 38.460 0.039 0.000 1.213 60 Y HN 0.021 nan 8.280 nan 0.000 0.525 61 R N 3.643 123.896 120.500 -0.412 0.000 2.553 61 R HA 0.265 4.599 4.340 -0.010 0.000 0.263 61 R C -1.049 174.709 176.300 -0.902 0.000 1.066 61 R CA -0.696 55.144 56.100 -0.432 0.000 1.135 61 R CB 0.720 30.903 30.300 -0.194 0.000 1.148 61 R HN 0.675 nan 8.270 nan 0.000 0.558 62 D N 0.441 120.588 120.400 -0.421 0.000 2.457 62 D HA 0.234 4.869 4.640 -0.010 0.000 0.240 62 D C -0.030 176.210 176.300 -0.101 0.000 1.041 62 D CA -0.430 53.421 54.000 -0.248 0.000 0.861 62 D CB 1.670 42.485 40.800 0.025 0.000 1.394 62 D HN 0.333 nan 8.370 nan 0.000 0.473 63 L N 2.005 123.201 121.223 -0.046 0.000 2.693 63 L HA 0.316 4.650 4.340 -0.010 0.000 0.235 63 L C 0.308 177.191 176.870 0.021 0.000 1.127 63 L CA -0.193 54.643 54.840 -0.007 0.000 0.914 63 L CB 0.000 42.063 42.059 0.006 0.000 1.193 63 L HN 0.418 nan 8.230 nan 0.000 0.502 64 R N 0.888 121.411 120.500 0.038 0.000 3.079 64 R HA -0.195 4.139 4.340 -0.010 0.000 0.254 64 R C -0.529 175.800 176.300 0.049 0.000 0.900 64 R CA 0.411 56.542 56.100 0.051 0.000 0.641 64 R CB -1.278 29.046 30.300 0.041 0.000 1.307 64 R HN 0.087 nan 8.270 nan 0.000 0.477 65 K N -0.512 119.924 120.400 0.061 0.000 2.532 65 K HA 0.631 4.945 4.320 -0.010 0.000 0.265 65 K C -0.328 176.316 176.600 0.074 0.000 0.948 65 K CA -0.088 56.234 56.287 0.060 0.000 0.842 65 K CB 2.037 34.571 32.500 0.057 0.000 1.392 65 K HN 0.228 nan 8.250 nan 0.000 0.436 66 G N 0.428 109.270 108.800 0.069 0.000 2.410 66 G HA2 0.638 4.592 3.960 -0.010 0.000 0.330 66 G HA3 0.638 4.592 3.960 -0.010 0.000 0.330 66 G C -1.415 173.541 174.900 0.093 0.000 1.142 66 G CA -0.525 44.625 45.100 0.083 0.000 0.902 66 G HN 0.428 nan 8.290 nan 0.000 0.491 67 V N 1.351 121.340 119.914 0.126 0.000 2.891 67 V HA 0.692 4.806 4.120 -0.010 0.000 0.304 67 V C -2.124 174.029 176.094 0.099 0.000 1.171 67 V CA -0.964 61.403 62.300 0.112 0.000 0.943 67 V CB 1.884 33.792 31.823 0.141 0.000 1.037 67 V HN 0.877 nan 8.190 nan 0.000 0.427 68 Y N 5.831 126.027 120.300 -0.173 0.000 2.338 68 Y HA 0.805 5.348 4.550 -0.011 0.000 0.333 68 Y C -1.331 174.226 175.900 -0.572 0.000 0.968 68 Y CA -0.712 57.187 58.100 -0.335 0.000 1.123 68 Y CB 2.087 40.421 38.460 -0.209 0.000 1.165 68 Y HN 0.478 nan 8.280 nan 0.000 0.452 69 V N 9.127 128.036 119.914 -1.676 0.000 2.444 69 V HA 0.534 4.648 4.120 -0.010 0.000 0.294 69 V C -2.520 172.522 176.094 -1.753 0.000 1.022 69 V CA -1.687 59.609 62.300 -1.674 0.000 0.850 69 V CB 1.759 32.586 31.823 -1.659 0.000 0.992 69 V HN 0.702 nan 8.190 nan 0.000 0.426 70 P HA 0.603 nan 4.420 nan 0.000 0.299 70 P C -1.794 175.137 177.300 -0.615 0.000 1.323 70 P CA -0.627 62.001 63.100 -0.787 0.000 0.896 70 P CB 1.580 33.013 31.700 -0.445 0.000 1.081 71 Y N -0.820 119.393 120.300 -0.145 0.000 2.659 71 Y HA 0.311 4.856 4.550 -0.008 0.000 0.333 71 Y C 2.216 178.118 175.900 0.003 0.000 1.064 71 Y CA -0.427 57.655 58.100 -0.030 0.000 1.141 71 Y CB 0.597 39.093 38.460 0.061 0.000 1.316 71 Y HN 0.179 nan 8.280 nan 0.000 0.509 72 T N -0.712 113.961 114.554 0.198 0.000 2.685 72 T HA -0.251 4.093 4.350 -0.010 0.000 0.268 72 T C 1.417 176.185 174.700 0.114 0.000 1.034 72 T CA 2.030 64.193 62.100 0.106 0.000 1.149 72 T CB -0.106 68.800 68.868 0.064 0.000 0.860 72 T HN 0.597 nan 8.240 nan 0.000 0.449 73 Q N -0.093 119.799 119.800 0.153 0.000 2.378 73 Q HA 0.331 4.665 4.340 -0.010 0.000 0.216 73 Q C 0.718 176.816 176.000 0.164 0.000 0.892 73 Q CA 0.070 55.948 55.803 0.126 0.000 0.931 73 Q CB 0.721 29.515 28.738 0.093 0.000 1.086 73 Q HN 0.548 nan 8.270 nan 0.000 0.528 74 G N 0.368 109.314 108.800 0.243 0.000 2.488 74 G HA2 0.400 4.354 3.960 -0.010 0.000 0.301 74 G HA3 0.400 4.354 3.960 -0.010 0.000 0.301 74 G C -1.900 173.191 174.900 0.319 0.000 1.339 74 G CA -0.788 44.472 45.100 0.268 0.000 0.803 74 G HN 0.083 nan 8.290 nan 0.000 0.482 75 K N -1.180 119.359 120.400 0.231 0.000 2.555 75 K HA 0.764 5.079 4.320 -0.010 0.000 0.279 75 K C -1.271 175.316 176.600 -0.023 0.000 0.986 75 K CA -1.131 55.138 56.287 -0.030 0.000 0.880 75 K CB 2.476 34.895 32.500 -0.135 0.000 1.474 75 K HN 1.011 nan 8.250 nan 0.000 0.433 76 W N 0.372 121.536 121.300 -0.226 0.000 3.075 76 W HA 0.504 5.158 4.660 -0.010 0.000 0.334 76 W C -1.467 174.983 176.519 -0.116 0.000 1.243 76 W CA -0.678 56.547 57.345 -0.201 0.000 1.170 76 W CB 0.965 30.161 29.460 -0.440 0.000 1.452 76 W HN 0.902 nan 8.180 nan 0.000 0.572 77 E N 1.239 121.648 120.200 0.350 0.000 2.336 77 E HA 0.867 5.211 4.350 -0.010 0.000 0.267 77 E C -0.518 176.346 176.600 0.441 0.000 0.906 77 E CA -0.931 55.680 56.400 0.351 0.000 0.781 77 E CB 2.764 32.615 29.700 0.251 0.000 1.261 77 E HN 0.792 nan 8.360 nan 0.000 0.436 78 G N 0.748 109.775 108.800 0.378 0.000 2.489 78 G HA2 0.324 4.279 3.960 -0.010 0.000 0.305 78 G HA3 0.324 4.279 3.960 -0.010 0.000 0.305 78 G C -1.618 173.400 174.900 0.196 0.000 1.311 78 G CA -0.892 44.353 45.100 0.241 0.000 0.813 78 G HN 0.444 nan 8.290 nan 0.000 0.480 79 E N 0.034 120.322 120.200 0.147 0.000 2.249 79 E HA 0.577 4.922 4.350 -0.010 0.000 0.280 79 E C 0.563 177.251 176.600 0.147 0.000 1.016 79 E CA -0.392 56.090 56.400 0.136 0.000 0.830 79 E CB 1.939 31.713 29.700 0.124 0.000 1.081 79 E HN 0.404 nan 8.360 nan 0.000 0.395 80 L N 1.469 122.769 121.223 0.130 0.000 2.739 80 L HA 0.587 4.921 4.340 -0.010 0.000 0.175 80 L C 0.905 177.829 176.870 0.090 0.000 1.140 80 L CA 0.471 55.377 54.840 0.111 0.000 1.033 80 L CB 0.065 42.178 42.059 0.091 0.000 1.834 80 L HN 0.764 nan 8.230 nan 0.000 0.498 81 G N -0.861 107.958 108.800 0.031 0.000 2.408 81 G HA2 0.199 4.153 3.960 -0.010 0.000 0.682 81 G HA3 0.199 4.153 3.960 -0.010 0.000 0.682 81 G C -0.816 174.056 174.900 -0.047 0.000 1.303 81 G CA -0.323 44.730 45.100 -0.079 0.000 0.966 81 G HN 0.857 nan 8.290 nan 0.000 0.560 82 T N -2.053 112.428 114.554 -0.122 0.000 2.841 82 T HA 0.826 5.170 4.350 -0.010 0.000 0.296 82 T C -1.017 173.680 174.700 -0.004 0.000 1.166 82 T CA 0.411 62.503 62.100 -0.014 0.000 1.007 82 T CB 3.051 71.921 68.868 0.003 0.000 1.253 82 T HN 1.318 nan 8.240 nan 0.000 0.511 83 D N -0.636 119.815 120.400 0.086 0.000 2.865 83 D HA 0.384 5.018 4.640 -0.010 0.000 0.343 83 D C -1.347 175.026 176.300 0.122 0.000 1.372 83 D CA -0.544 53.529 54.000 0.122 0.000 0.862 83 D CB 1.402 42.337 40.800 0.225 0.000 1.425 83 D HN 0.681 nan 8.370 nan 0.000 0.501 84 L N 0.855 122.151 121.223 0.121 0.000 2.307 84 L HA 0.635 4.969 4.340 -0.010 0.000 0.282 84 L C -0.456 176.493 176.870 0.131 0.000 1.051 84 L CA -0.807 54.096 54.840 0.105 0.000 0.804 84 L CB 1.719 43.825 42.059 0.078 0.000 1.197 84 L HN 0.115 nan 8.230 nan 0.000 0.431 85 V N 1.136 121.139 119.914 0.150 0.000 2.577 85 V HA 0.560 4.674 4.120 -0.010 0.000 0.303 85 V C -0.398 175.792 176.094 0.159 0.000 1.042 85 V CA -0.562 61.855 62.300 0.195 0.000 0.872 85 V CB 1.708 33.752 31.823 0.369 0.000 0.998 85 V HN 0.862 nan 8.190 nan 0.000 0.423 86 S N 4.411 120.171 115.700 0.100 0.000 2.638 86 S HA 0.815 5.279 4.470 -0.010 0.000 0.302 86 S C -0.643 173.980 174.600 0.038 0.000 1.096 86 S CA -0.894 57.350 58.200 0.074 0.000 0.953 86 S CB 2.359 65.585 63.200 0.044 0.000 1.107 86 S HN 0.569 nan 8.310 nan 0.000 0.503 87 I N 1.376 121.967 120.570 0.036 0.000 2.428 87 I HA 0.291 4.455 4.170 -0.010 0.000 0.279 87 I C -2.189 173.941 176.117 0.021 0.000 1.040 87 I CA -2.348 58.963 61.300 0.019 0.000 1.171 87 I CB 1.071 39.083 38.000 0.020 0.000 1.312 87 I HN 0.343 nan 8.210 nan 0.000 0.470 88 P HA -0.224 nan 4.420 nan 0.000 0.216 88 P C 0.816 178.005 177.300 -0.185 0.000 1.167 88 P CA 1.793 64.835 63.100 -0.097 0.000 0.933 88 P CB -0.018 31.641 31.700 -0.067 0.000 0.793 89 H N -1.202 117.881 119.070 0.022 0.000 2.704 89 H HA 0.428 4.978 4.556 -0.010 0.000 0.315 89 H C 1.085 176.429 175.328 0.025 0.000 1.117 89 H CA 0.065 56.127 56.048 0.023 0.000 1.129 89 H CB -0.318 29.458 29.762 0.023 0.000 1.439 89 H HN 0.166 nan 8.280 nan 0.000 0.528 90 G N 1.269 110.121 108.800 0.087 0.000 3.251 90 G HA2 0.313 4.267 3.960 -0.010 0.000 0.248 90 G HA3 0.313 4.267 3.960 -0.010 0.000 0.248 90 G C -2.594 172.338 174.900 0.053 0.000 1.320 90 G CA -1.435 43.710 45.100 0.075 0.000 0.982 90 G HN -0.084 nan 8.290 nan 0.000 0.575 91 P HA 0.074 nan 4.420 nan 0.000 0.268 91 P C -0.626 176.689 177.300 0.025 0.000 1.205 91 P CA -0.059 63.067 63.100 0.043 0.000 0.771 91 P CB 0.781 32.509 31.700 0.046 0.000 0.858 92 N N 1.811 120.519 118.700 0.014 0.000 3.103 92 N HA 0.220 4.954 4.740 -0.010 0.000 0.305 92 N C -0.101 175.410 175.510 0.001 0.000 1.232 92 N CA -0.317 52.734 53.050 0.002 0.000 1.190 92 N CB -0.506 37.978 38.487 -0.006 0.000 1.461 92 N HN 0.196 nan 8.380 nan 0.000 0.538 93 V N -1.811 118.105 119.914 0.005 0.000 3.158 93 V HA 0.736 4.850 4.120 -0.010 0.000 0.311 93 V C -0.005 176.091 176.094 0.005 0.000 1.181 93 V CA -0.703 61.595 62.300 -0.003 0.000 1.054 93 V CB 1.943 33.758 31.823 -0.014 0.000 1.085 93 V HN 0.063 nan 8.190 nan 0.000 0.446 94 T N 1.350 115.902 114.554 -0.002 0.000 2.921 94 T HA 0.718 5.062 4.350 -0.010 0.000 0.297 94 T C -0.737 173.954 174.700 -0.015 0.000 1.013 94 T CA -0.281 61.824 62.100 0.009 0.000 0.990 94 T CB 1.464 70.344 68.868 0.020 0.000 1.023 94 T HN 1.440 nan 8.240 nan 0.000 0.447 95 V N 1.515 121.417 119.914 -0.020 0.000 2.864 95 V HA 0.745 4.859 4.120 -0.010 0.000 0.314 95 V C -0.294 175.789 176.094 -0.018 0.000 1.073 95 V CA -1.464 60.793 62.300 -0.072 0.000 0.956 95 V CB 1.899 33.588 31.823 -0.224 0.000 1.023 95 V HN 0.846 nan 8.190 nan 0.000 0.435 96 R N 2.223 122.707 120.500 -0.026 0.000 2.207 96 R HA 0.798 5.133 4.340 -0.010 0.000 0.334 96 R C -0.346 175.954 176.300 0.000 0.000 1.013 96 R CA 0.303 56.410 56.100 0.012 0.000 0.858 96 R CB 0.810 31.115 30.300 0.008 0.000 1.094 96 R HN 1.241 nan 8.270 nan 0.000 0.457 97 A N 3.863 126.724 122.820 0.068 0.000 2.532 97 A HA 0.448 4.762 4.320 -0.010 0.000 0.290 97 A C -1.111 176.580 177.584 0.179 0.000 1.143 97 A CA -1.112 50.983 52.037 0.098 0.000 0.728 97 A CB 1.304 20.358 19.000 0.090 0.000 1.317 97 A HN 0.788 nan 8.150 nan 0.000 0.414 98 N N 0.156 118.966 118.700 0.184 0.000 2.513 98 N HA 0.397 5.132 4.740 -0.010 0.000 0.268 98 N C -1.041 174.602 175.510 0.221 0.000 1.180 98 N CA 0.686 53.838 53.050 0.169 0.000 0.948 98 N CB 0.697 39.271 38.487 0.144 0.000 1.083 98 N HN 0.489 nan 8.380 nan 0.000 0.455 99 I N 0.842 121.479 120.570 0.111 0.000 2.548 99 I HA 0.276 4.440 4.170 -0.010 0.000 0.287 99 I C -0.446 175.671 176.117 -0.001 0.000 1.103 99 I CA -0.860 60.418 61.300 -0.036 0.000 1.049 99 I CB 1.897 39.846 38.000 -0.084 0.000 1.232 99 I HN 0.387 nan 8.210 nan 0.000 0.429 100 A N 4.997 127.776 122.820 -0.068 0.000 2.269 100 A HA 0.785 5.099 4.320 -0.010 0.000 0.302 100 A C 0.278 177.809 177.584 -0.088 0.000 1.266 100 A CA -0.410 51.625 52.037 -0.003 0.000 0.894 100 A CB 0.503 19.561 19.000 0.097 0.000 1.147 100 A HN 0.800 nan 8.150 nan 0.000 0.537 101 A N 3.885 126.735 122.820 0.050 0.000 2.343 101 A HA 0.529 4.843 4.320 -0.010 0.000 0.305 101 A C 0.034 177.628 177.584 0.017 0.000 1.308 101 A CA -0.312 51.767 52.037 0.070 0.000 0.949 101 A CB -0.493 18.592 19.000 0.142 0.000 1.148 101 A HN 0.766 nan 8.150 nan 0.000 0.545 102 I N 3.677 124.206 120.570 -0.068 0.000 2.494 102 I HA 0.033 4.197 4.170 -0.010 0.000 0.289 102 I C 1.724 177.883 176.117 0.071 0.000 1.106 102 I CA 0.357 61.630 61.300 -0.044 0.000 1.369 102 I CB 0.903 38.774 38.000 -0.214 0.000 1.410 102 I HN 0.857 nan 8.210 nan 0.000 0.523 103 T N 1.808 116.424 114.554 0.103 0.000 3.039 103 T HA 0.186 4.530 4.350 -0.010 0.000 0.250 103 T C 0.408 175.166 174.700 0.097 0.000 1.052 103 T CA 0.029 62.173 62.100 0.072 0.000 1.125 103 T CB 0.103 69.011 68.868 0.067 0.000 0.908 103 T HN 0.669 nan 8.240 nan 0.000 0.473 104 E N 0.503 120.796 120.200 0.154 0.000 2.445 104 E HA 0.634 4.978 4.350 -0.010 0.000 0.279 104 E C -1.483 175.255 176.600 0.231 0.000 1.018 104 E CA -1.216 55.289 56.400 0.176 0.000 0.816 104 E CB 1.689 31.459 29.700 0.116 0.000 1.356 104 E HN 0.271 nan 8.360 nan 0.000 0.462 105 S N -0.008 115.833 115.700 0.235 0.000 2.565 105 S HA 0.479 4.943 4.470 -0.010 0.000 0.274 105 S C -1.929 172.809 174.600 0.231 0.000 1.144 105 S CA -1.036 57.313 58.200 0.247 0.000 0.849 105 S CB 1.633 64.971 63.200 0.231 0.000 1.103 105 S HN 0.582 nan 8.310 nan 0.000 0.455 106 D N 0.810 121.339 120.400 0.217 0.000 2.505 106 D HA 0.484 5.118 4.640 -0.010 0.000 0.250 106 D C -0.605 175.828 176.300 0.223 0.000 1.164 106 D CA -0.384 53.732 54.000 0.195 0.000 0.870 106 D CB 0.646 41.535 40.800 0.149 0.000 1.160 106 D HN 0.693 nan 8.370 nan 0.000 0.549 107 K N 1.954 122.497 120.400 0.237 0.000 3.129 107 K HA -0.269 4.045 4.320 -0.010 0.000 0.273 107 K C 0.240 176.985 176.600 0.242 0.000 1.123 107 K CA 0.351 56.775 56.287 0.229 0.000 0.800 107 K CB -1.473 31.133 32.500 0.176 0.000 1.238 107 K HN 0.424 nan 8.250 nan 0.000 0.492 108 F N 0.830 120.817 119.950 0.062 0.000 2.140 108 F HA 0.196 4.718 4.527 -0.009 0.000 0.278 108 F C 0.953 176.712 175.800 -0.068 0.000 1.121 108 F CA 0.238 58.217 58.000 -0.036 0.000 1.139 108 F CB -0.091 38.807 39.000 -0.170 0.000 1.062 108 F HN -0.026 nan 8.300 nan 0.000 0.501 109 F N 1.521 121.330 119.950 -0.235 0.000 2.646 109 F HA 0.084 4.606 4.527 -0.009 0.000 0.363 109 F C 0.061 175.635 175.800 -0.376 0.000 1.143 109 F CA 0.251 57.908 58.000 -0.573 0.000 1.356 109 F CB -0.128 38.587 39.000 -0.476 0.000 1.055 109 F HN -0.142 nan 8.300 nan 0.000 0.606 110 I N 2.362 122.638 120.570 -0.489 0.000 2.404 110 I HA 0.140 4.304 4.170 -0.010 0.000 0.293 110 I C -0.177 175.533 176.117 -0.678 0.000 0.992 110 I CA -0.799 60.222 61.300 -0.465 0.000 1.149 110 I CB 1.514 39.286 38.000 -0.380 0.000 1.315 110 I HN 0.464 nan 8.210 nan 0.000 0.446 111 N N 4.510 122.582 118.700 -1.046 0.000 2.427 111 N HA 0.261 4.996 4.740 -0.010 0.000 0.269 111 N C 0.755 175.941 175.510 -0.540 0.000 1.235 111 N CA 1.471 53.846 53.050 -1.125 0.000 0.934 111 N CB 0.481 38.068 38.487 -1.500 0.000 1.121 111 N HN 0.844 nan 8.380 nan 0.000 0.480 112 G N 1.619 110.177 108.800 -0.404 0.000 2.195 112 G HA2 -0.309 3.646 3.960 -0.010 0.000 0.224 112 G HA3 -0.309 3.646 3.960 -0.010 0.000 0.224 112 G C 1.041 175.818 174.900 -0.206 0.000 0.990 112 G CA 0.580 45.544 45.100 -0.227 0.000 0.639 112 G HN 0.819 nan 8.290 nan 0.000 0.514 113 S N 0.702 116.203 115.700 -0.332 0.000 2.447 113 S HA -0.051 4.413 4.470 -0.010 0.000 0.233 113 S C 1.471 175.952 174.600 -0.199 0.000 1.006 113 S CA 1.437 59.475 58.200 -0.270 0.000 0.957 113 S CB -0.300 62.529 63.200 -0.618 0.000 0.773 113 S HN 1.922 nan 8.310 nan 0.000 0.507 114 N N 0.491 119.006 118.700 -0.308 0.000 2.828 114 N HA -0.139 4.595 4.740 -0.010 0.000 0.248 114 N C -0.286 174.933 175.510 -0.485 0.000 1.044 114 N CA 1.557 54.432 53.050 -0.291 0.000 0.851 114 N CB -2.075 36.335 38.487 -0.129 0.000 1.136 114 N HN 0.893 nan 8.380 nan 0.000 0.572 115 W N -0.607 120.417 121.300 -0.461 0.000 2.570 115 W HA 0.699 5.354 4.660 -0.009 0.000 0.337 115 W C 0.104 176.491 176.519 -0.221 0.000 1.067 115 W CA -0.647 56.453 57.345 -0.408 0.000 1.229 115 W CB 0.613 29.897 29.460 -0.293 0.000 1.355 115 W HN -0.031 nan 8.180 nan 0.000 0.555 116 E N 1.358 121.677 120.200 0.197 0.000 2.601 116 E HA 0.356 4.700 4.350 -0.010 0.000 0.219 116 E C 0.472 177.283 176.600 0.352 0.000 0.964 116 E CA 0.048 56.494 56.400 0.077 0.000 1.050 116 E CB 1.347 31.037 29.700 -0.017 0.000 1.068 116 E HN 0.685 nan 8.360 nan 0.000 0.496 117 G N 0.081 109.211 108.800 0.550 0.000 2.495 117 G HA2 0.544 4.498 3.960 -0.010 0.000 0.294 117 G HA3 0.544 4.498 3.960 -0.010 0.000 0.294 117 G C -1.851 173.216 174.900 0.279 0.000 1.397 117 G CA -0.724 44.608 45.100 0.388 0.000 0.790 117 G HN 0.048 nan 8.290 nan 0.000 0.486 118 I N -0.245 120.440 120.570 0.192 0.000 2.607 118 I HA 0.627 4.791 4.170 -0.010 0.000 0.290 118 I C -1.716 174.535 176.117 0.223 0.000 1.129 118 I CA -1.068 60.300 61.300 0.114 0.000 1.042 118 I CB 1.959 40.085 38.000 0.210 0.000 1.242 118 I HN 0.502 nan 8.210 nan 0.000 0.421 119 L N 7.920 129.191 121.223 0.079 0.000 2.276 119 L HA 0.703 5.038 4.340 -0.010 0.000 0.286 119 L C 0.004 176.873 176.870 -0.002 0.000 1.024 119 L CA -0.018 54.831 54.840 0.016 0.000 0.826 119 L CB 1.197 43.098 42.059 -0.263 0.000 1.211 119 L HN 0.636 nan 8.230 nan 0.000 0.422 120 G N 5.490 114.351 108.800 0.101 0.000 2.327 120 G HA2 0.438 4.392 3.960 -0.010 0.000 0.302 120 G HA3 0.438 4.392 3.960 -0.010 0.000 0.302 120 G C 0.320 175.241 174.900 0.036 0.000 1.113 120 G CA -0.406 44.747 45.100 0.088 0.000 0.921 120 G HN 0.734 nan 8.290 nan 0.000 0.425 121 L N 2.050 123.254 121.223 -0.031 0.000 2.640 121 L HA 0.282 4.616 4.340 -0.010 0.000 0.230 121 L C 1.819 178.700 176.870 0.018 0.000 1.123 121 L CA -0.170 54.624 54.840 -0.077 0.000 0.900 121 L CB 0.008 41.859 42.059 -0.347 0.000 1.146 121 L HN 0.558 nan 8.230 nan 0.000 0.484 122 A N -0.738 122.072 122.820 -0.018 0.000 2.267 122 A HA 0.366 4.680 4.320 -0.010 0.000 0.271 122 A C -0.501 176.875 177.584 -0.348 0.000 1.131 122 A CA -0.179 51.679 52.037 -0.299 0.000 0.818 122 A CB 0.040 18.922 19.000 -0.196 0.000 1.118 122 A HN 0.105 nan 8.150 nan 0.000 0.501 123 Y N -1.034 119.139 120.300 -0.212 0.000 2.281 123 Y HA 0.335 4.881 4.550 -0.007 0.000 0.337 123 Y C 1.770 177.653 175.900 -0.028 0.000 1.304 123 Y CA 0.480 58.534 58.100 -0.077 0.000 1.465 123 Y CB 0.523 38.942 38.460 -0.069 0.000 1.350 123 Y HN 0.690 nan 8.280 nan 0.000 0.575 124 A N 0.221 123.163 122.820 0.204 0.000 1.933 124 A HA -0.207 4.107 4.320 -0.010 0.000 0.218 124 A C 1.986 179.622 177.584 0.087 0.000 1.175 124 A CA 1.762 53.870 52.037 0.119 0.000 0.628 124 A CB -0.738 18.328 19.000 0.110 0.000 0.814 124 A HN 0.933 nan 8.150 nan 0.000 0.444 125 E N -0.090 120.174 120.200 0.108 0.000 2.233 125 E HA -0.219 4.125 4.350 -0.010 0.000 0.199 125 E C 1.516 178.159 176.600 0.072 0.000 1.004 125 E CA 1.633 58.089 56.400 0.092 0.000 0.819 125 E CB -0.235 29.541 29.700 0.126 0.000 0.738 125 E HN 0.875 nan 8.360 nan 0.000 0.478 126 I N -3.428 117.147 120.570 0.009 0.000 4.082 126 I HA 0.364 4.529 4.170 -0.010 0.000 0.337 126 I C 0.690 176.756 176.117 -0.085 0.000 1.352 126 I CA -0.490 60.754 61.300 -0.093 0.000 1.097 126 I CB 0.386 38.149 38.000 -0.395 0.000 1.048 126 I HN -0.159 nan 8.210 nan 0.000 0.393 127 A N 2.023 124.827 122.820 -0.026 0.000 2.448 127 A HA 0.554 4.868 4.320 -0.010 0.000 0.239 127 A C 0.043 177.615 177.584 -0.020 0.000 1.080 127 A CA -0.051 51.983 52.037 -0.006 0.000 0.779 127 A CB 0.319 19.343 19.000 0.040 0.000 1.026 127 A HN 0.378 nan 8.150 nan 0.000 0.499 128 R N 0.593 121.078 120.500 -0.025 0.000 2.711 128 R HA 0.438 4.772 4.340 -0.010 0.000 0.284 128 R C -2.455 173.848 176.300 0.005 0.000 0.968 128 R CA -2.422 53.652 56.100 -0.044 0.000 0.924 128 R CB 0.662 30.876 30.300 -0.143 0.000 1.162 128 R HN 0.406 nan 8.270 nan 0.000 0.465 129 P HA -0.000 nan 4.420 nan 0.000 0.236 129 P C -0.795 176.509 177.300 0.008 0.000 1.177 129 P CA 0.733 63.835 63.100 0.004 0.000 0.773 129 P CB 0.367 32.079 31.700 0.019 0.000 0.878 130 D N -3.585 116.825 120.400 0.016 0.000 2.725 130 D HA 0.045 4.679 4.640 -0.010 0.000 0.292 130 D C -0.151 176.166 176.300 0.029 0.000 1.288 130 D CA -0.718 53.294 54.000 0.020 0.000 0.784 130 D CB -0.239 40.573 40.800 0.020 0.000 1.308 130 D HN -0.286 nan 8.370 nan 0.000 0.429 131 D N -0.298 120.120 120.400 0.030 0.000 2.411 131 D HA -0.188 4.447 4.640 -0.010 0.000 0.226 131 D C 1.455 177.778 176.300 0.038 0.000 0.988 131 D CA 1.202 55.225 54.000 0.038 0.000 0.938 131 D CB -0.497 40.325 40.800 0.037 0.000 0.883 131 D HN 0.330 nan 8.370 nan 0.000 0.525 132 S N -0.566 115.154 115.700 0.033 0.000 2.481 132 S HA -0.081 4.383 4.470 -0.010 0.000 0.231 132 S C 0.868 175.491 174.600 0.040 0.000 0.996 132 S CA -0.434 57.785 58.200 0.032 0.000 0.942 132 S CB -0.488 62.728 63.200 0.026 0.000 0.768 132 S HN 0.243 nan 8.310 nan 0.000 0.520 133 L N 2.835 124.087 121.223 0.048 0.000 2.282 133 L HA 0.417 4.751 4.340 -0.010 0.000 0.287 133 L C 0.035 176.950 176.870 0.074 0.000 1.075 133 L CA -0.264 54.613 54.840 0.062 0.000 0.839 133 L CB 0.618 42.718 42.059 0.069 0.000 1.219 133 L HN 0.229 nan 8.230 nan 0.000 0.434 134 E N 6.697 126.938 120.200 0.069 0.000 2.406 134 E HA 0.082 4.426 4.350 -0.010 0.000 0.258 134 E C -2.153 174.509 176.600 0.104 0.000 1.043 134 E CA -1.513 54.930 56.400 0.072 0.000 0.929 134 E CB 0.546 30.271 29.700 0.043 0.000 0.969 134 E HN 0.403 nan 8.360 nan 0.000 0.462 135 P HA -0.058 nan 4.420 nan 0.000 0.269 135 P C 0.070 177.483 177.300 0.189 0.000 1.209 135 P CA -0.018 63.186 63.100 0.174 0.000 0.776 135 P CB 0.386 32.178 31.700 0.153 0.000 0.876 136 F N 3.310 123.320 119.950 0.100 0.000 2.085 136 F HA -0.312 4.209 4.527 -0.010 0.000 0.299 136 F C 1.901 177.702 175.800 0.002 0.000 1.096 136 F CA 1.641 59.650 58.000 0.014 0.000 1.227 136 F CB -0.657 38.240 39.000 -0.172 0.000 0.983 136 F HN 0.234 nan 8.300 nan 0.000 0.482 137 F N 1.328 121.314 119.950 0.060 0.000 2.171 137 F HA -0.205 4.315 4.527 -0.013 0.000 0.300 137 F C 2.308 178.029 175.800 -0.132 0.000 1.090 137 F CA 2.044 60.006 58.000 -0.063 0.000 1.293 137 F CB -0.632 38.389 39.000 0.036 0.000 1.013 137 F HN 0.012 nan 8.300 nan 0.000 0.486 138 D N -0.491 119.955 120.400 0.076 0.000 2.144 138 D HA -0.147 4.487 4.640 -0.010 0.000 0.199 138 D C 2.401 178.626 176.300 -0.125 0.000 0.984 138 D CA 1.484 55.505 54.000 0.036 0.000 0.834 138 D CB -0.109 40.749 40.800 0.097 0.000 0.955 138 D HN 0.275 nan 8.370 nan 0.000 0.465 139 S N 0.993 116.570 115.700 -0.204 0.000 2.353 139 S HA -0.174 4.290 4.470 -0.010 0.000 0.222 139 S C 2.013 176.397 174.600 -0.360 0.000 1.035 139 S CA 0.529 58.574 58.200 -0.259 0.000 1.025 139 S CB -0.441 62.577 63.200 -0.303 0.000 0.902 139 S HN 0.168 nan 8.310 nan 0.000 0.440 140 L N 1.632 122.502 121.223 -0.589 0.000 2.081 140 L HA -0.097 4.237 4.340 -0.010 0.000 0.212 140 L C 2.120 178.718 176.870 -0.454 0.000 1.080 140 L CA 1.443 55.923 54.840 -0.600 0.000 0.754 140 L CB -0.379 41.194 42.059 -0.809 0.000 0.893 140 L HN 0.143 nan 8.230 nan 0.000 0.433 141 V N -0.948 118.679 119.914 -0.478 0.000 2.591 141 V HA -0.199 3.915 4.120 -0.010 0.000 0.249 141 V C 2.493 178.478 176.094 -0.181 0.000 1.053 141 V CA 1.726 63.848 62.300 -0.297 0.000 1.068 141 V CB -0.425 31.270 31.823 -0.213 0.000 0.689 141 V HN 0.448 nan 8.190 nan 0.000 0.462 142 K N -0.061 120.242 120.400 -0.163 0.000 2.021 142 K HA -0.138 4.176 4.320 -0.010 0.000 0.205 142 K C 2.201 178.740 176.600 -0.102 0.000 1.047 142 K CA 1.331 57.551 56.287 -0.110 0.000 0.943 142 K CB -0.048 32.404 32.500 -0.081 0.000 0.725 142 K HN 0.408 nan 8.250 nan 0.000 0.439 143 Q N 0.106 119.839 119.800 -0.112 0.000 2.297 143 Q HA -0.066 4.268 4.340 -0.010 0.000 0.204 143 Q C 0.865 176.843 176.000 -0.038 0.000 0.962 143 Q CA 1.330 57.088 55.803 -0.076 0.000 0.879 143 Q CB 0.321 29.002 28.738 -0.095 0.000 0.947 143 Q HN 0.448 nan 8.270 nan 0.000 0.462 144 T N -4.119 110.402 114.554 -0.054 0.000 2.676 144 T HA 0.250 4.594 4.350 -0.010 0.000 0.269 144 T C 0.012 174.753 174.700 0.069 0.000 0.952 144 T CA -0.729 61.398 62.100 0.045 0.000 1.040 144 T CB 0.863 69.725 68.868 -0.009 0.000 1.352 144 T HN -0.026 nan 8.240 nan 0.000 0.554 145 H N -1.172 117.864 119.070 -0.057 0.000 2.672 145 H HA 0.521 5.072 4.556 -0.008 0.000 0.277 145 H C 0.129 175.441 175.328 -0.026 0.000 1.074 145 H CA -0.228 55.800 56.048 -0.034 0.000 1.173 145 H CB 0.071 29.822 29.762 -0.018 0.000 1.558 145 H HN 0.301 nan 8.280 nan 0.000 0.539 146 V N 3.793 123.727 119.914 0.033 0.000 2.540 146 V HA 0.040 4.154 4.120 -0.010 0.000 0.297 146 V C -1.794 174.308 176.094 0.013 0.000 1.024 146 V CA -1.240 61.070 62.300 0.017 0.000 1.105 146 V CB 0.634 32.436 31.823 -0.035 0.000 0.938 146 V HN 0.203 nan 8.190 nan 0.000 0.482 147 P HA 0.073 nan 4.420 nan 0.000 0.270 147 P C -0.283 177.118 177.300 0.168 0.000 1.223 147 P CA -0.384 62.770 63.100 0.089 0.000 0.785 147 P CB 0.354 32.113 31.700 0.098 0.000 0.923 148 N N 1.717 120.528 118.700 0.184 0.000 2.895 148 N HA 0.302 5.036 4.740 -0.010 0.000 0.277 148 N C -1.092 174.614 175.510 0.327 0.000 1.185 148 N CA 0.202 53.447 53.050 0.325 0.000 1.106 148 N CB -0.973 37.661 38.487 0.244 0.000 1.422 148 N HN 0.304 nan 8.380 nan 0.000 0.521 149 L N 2.688 124.158 121.223 0.412 0.000 2.643 149 L HA 0.498 4.832 4.340 -0.010 0.000 0.256 149 L C -1.873 175.194 176.870 0.329 0.000 0.931 149 L CA -0.905 54.064 54.840 0.215 0.000 0.895 149 L CB 1.098 43.251 42.059 0.157 0.000 1.430 149 L HN 0.369 nan 8.230 nan 0.000 0.419 150 F N 1.275 121.249 119.950 0.041 0.000 2.708 150 F HA 0.759 5.279 4.527 -0.012 0.000 0.309 150 F C -1.419 174.376 175.800 -0.009 0.000 1.120 150 F CA -0.492 57.516 58.000 0.012 0.000 0.978 150 F CB 1.553 40.502 39.000 -0.086 0.000 1.283 150 F HN 0.343 nan 8.300 nan 0.000 0.439 151 S N 2.837 118.673 115.700 0.227 0.000 2.568 151 S HA 0.856 5.320 4.470 -0.010 0.000 0.293 151 S C -1.538 173.182 174.600 0.200 0.000 1.089 151 S CA -0.897 57.306 58.200 0.006 0.000 0.945 151 S CB 2.189 65.188 63.200 -0.334 0.000 1.077 151 S HN 0.884 nan 8.310 nan 0.000 0.485 152 L N 1.874 123.160 121.223 0.104 0.000 2.372 152 L HA 0.491 4.825 4.340 -0.010 0.000 0.273 152 L C -0.487 176.477 176.870 0.158 0.000 0.989 152 L CA -0.285 54.648 54.840 0.155 0.000 0.841 152 L CB 1.863 44.024 42.059 0.170 0.000 1.225 152 L HN 0.801 nan 8.230 nan 0.000 0.414 153 Q N 5.299 125.216 119.800 0.195 0.000 2.372 153 Q HA 0.531 4.865 4.340 -0.010 0.000 0.259 153 Q C -1.672 174.291 176.000 -0.061 0.000 0.993 153 Q CA -0.574 55.303 55.803 0.123 0.000 0.854 153 Q CB 1.270 30.068 28.738 0.100 0.000 1.231 153 Q HN 0.626 nan 8.270 nan 0.000 0.462 154 L N 4.613 125.739 121.223 -0.161 0.000 2.294 154 L HA 0.487 4.821 4.340 -0.010 0.000 0.283 154 L C -0.871 175.892 176.870 -0.178 0.000 1.015 154 L CA -0.946 53.645 54.840 -0.415 0.000 0.831 154 L CB 1.314 42.895 42.059 -0.797 0.000 1.217 154 L HN 0.721 nan 8.230 nan 0.000 0.420 155 c N 2.701 121.294 118.600 -0.012 0.000 2.285 155 c HA 0.695 5.260 4.570 -0.010 0.000 0.335 155 c C 1.281 175.484 174.090 0.188 0.000 1.267 155 c CA -0.525 55.844 56.329 0.066 0.000 1.762 155 c CB 0.285 42.825 42.510 0.049 0.000 2.365 155 c HN 1.018 nan 8.230 nan 0.000 0.527 156 G N 1.890 110.768 108.800 0.130 0.000 3.374 156 G HA2 0.601 4.555 3.960 -0.010 0.000 0.200 156 G HA3 0.601 4.555 3.960 -0.010 0.000 0.200 156 G C 0.531 175.466 174.900 0.058 0.000 1.801 156 G CA 0.395 45.580 45.100 0.141 0.000 0.842 156 G HN 1.021 nan 8.290 nan 0.000 0.688 171 G N 2.243 111.074 108.800 0.050 0.000 2.782 171 G HA2 1.023 4.977 3.960 -0.010 0.000 0.304 171 G HA3 1.023 4.977 3.960 -0.010 0.000 0.304 171 G C -0.238 174.739 174.900 0.128 0.000 1.315 171 G CA 0.088 45.216 45.100 0.047 0.000 0.791 171 G HN 1.714 nan 8.290 nan 0.000 0.519 172 G N -1.659 107.166 108.800 0.043 0.000 2.333 172 G HA2 0.569 4.523 3.960 -0.010 0.000 0.288 172 G HA3 0.569 4.523 3.960 -0.010 0.000 0.288 172 G C -1.217 173.678 174.900 -0.008 0.000 1.286 172 G CA 0.340 45.445 45.100 0.007 0.000 0.865 172 G HN 1.407 nan 8.290 nan 0.000 0.506 173 S N -0.528 115.171 115.700 -0.002 0.000 2.526 173 S HA 0.703 5.167 4.470 -0.010 0.000 0.293 173 S C -0.411 174.223 174.600 0.057 0.000 1.092 173 S CA -0.530 57.684 58.200 0.024 0.000 0.980 173 S CB 1.836 65.054 63.200 0.030 0.000 1.048 173 S HN 0.930 nan 8.310 nan 0.000 0.483 174 M N 4.102 123.735 119.600 0.055 0.000 2.023 174 M HA 0.466 4.940 4.480 -0.010 0.000 0.325 174 M C -1.700 174.671 176.300 0.118 0.000 0.963 174 M CA -0.679 54.667 55.300 0.078 0.000 0.928 174 M CB 0.160 32.756 32.600 -0.006 0.000 1.429 174 M HN 0.472 nan 8.290 nan 0.000 0.404 175 I N 6.362 127.045 120.570 0.189 0.000 2.337 175 I HA 0.251 4.415 4.170 -0.010 0.000 0.291 175 I C -0.215 176.041 176.117 0.231 0.000 1.046 175 I CA -0.216 61.202 61.300 0.197 0.000 1.324 175 I CB 0.378 38.519 38.000 0.235 0.000 1.409 175 I HN 0.757 nan 8.210 nan 0.000 0.494 176 I N 5.195 125.888 120.570 0.206 0.000 2.307 176 I HA 0.357 4.521 4.170 -0.010 0.000 0.289 176 I C 0.964 177.237 176.117 0.260 0.000 1.021 176 I CA -0.047 61.414 61.300 0.269 0.000 1.224 176 I CB 1.273 39.401 38.000 0.214 0.000 1.376 176 I HN 0.869 nan 8.210 nan 0.000 0.470 177 G N 3.951 112.950 108.800 0.333 0.000 2.171 177 G HA2 0.005 3.959 3.960 -0.010 0.000 0.238 177 G HA3 0.005 3.959 3.960 -0.010 0.000 0.238 177 G C 0.122 175.132 174.900 0.183 0.000 1.039 177 G CA -0.145 45.109 45.100 0.257 0.000 0.759 177 G HN 1.185 nan 8.290 nan 0.000 0.501 178 G N -1.430 107.477 108.800 0.180 0.000 2.342 178 G HA2 0.590 4.544 3.960 -0.010 0.000 0.297 178 G HA3 0.590 4.544 3.960 -0.010 0.000 0.297 178 G C -1.319 173.667 174.900 0.143 0.000 1.313 178 G CA -0.466 44.720 45.100 0.143 0.000 0.830 178 G HN 0.810 nan 8.290 nan 0.000 0.506 179 I N 0.997 121.649 120.570 0.138 0.000 2.465 179 I HA 0.360 4.524 4.170 -0.010 0.000 0.291 179 I C -1.178 175.036 176.117 0.163 0.000 1.014 179 I CA -0.711 60.688 61.300 0.164 0.000 1.093 179 I CB 2.216 40.256 38.000 0.066 0.000 1.267 179 I HN 0.399 nan 8.210 nan 0.000 0.431 180 D N 5.135 125.661 120.400 0.210 0.000 2.256 180 D HA 0.229 4.863 4.640 -0.010 0.000 0.240 180 D C 0.512 176.798 176.300 -0.024 0.000 1.062 180 D CA -0.297 53.760 54.000 0.094 0.000 0.832 180 D CB 1.196 42.028 40.800 0.054 0.000 1.135 180 D HN 0.583 nan 8.370 nan 0.000 0.484 181 H N 1.772 120.831 119.070 -0.018 0.000 2.548 181 H HA 0.003 4.553 4.556 -0.009 0.000 0.268 181 H C 1.595 176.705 175.328 -0.364 0.000 0.975 181 H CA 0.316 56.207 56.048 -0.261 0.000 1.195 181 H CB 0.676 30.298 29.762 -0.233 0.000 1.397 181 H HN 0.335 nan 8.280 nan 0.000 0.572 182 S N 1.243 116.874 115.700 -0.115 0.000 2.383 182 S HA -0.110 4.354 4.470 -0.010 0.000 0.229 182 S C 2.132 176.613 174.600 -0.198 0.000 1.030 182 S CA 0.840 58.960 58.200 -0.133 0.000 1.002 182 S CB -0.311 62.840 63.200 -0.081 0.000 0.829 182 S HN 0.328 nan 8.310 nan 0.000 0.467 183 L N 0.407 121.457 121.223 -0.288 0.000 2.599 183 L HA 0.213 4.547 4.340 -0.010 0.000 0.230 183 L C 0.351 177.055 176.870 -0.275 0.000 1.141 183 L CA -0.046 54.577 54.840 -0.362 0.000 0.877 183 L CB -0.694 40.989 42.059 -0.626 0.000 1.009 183 L HN 0.452 nan 8.230 nan 0.000 0.447 184 Y N -2.045 118.081 120.300 -0.290 0.000 2.609 184 Y HA 0.747 5.292 4.550 -0.009 0.000 0.342 184 Y C -0.332 175.536 175.900 -0.054 0.000 1.058 184 Y CA -1.557 56.466 58.100 -0.127 0.000 1.055 184 Y CB 1.054 39.517 38.460 0.005 0.000 1.292 184 Y HN -0.078 nan 8.280 nan 0.000 0.476 185 T N -0.630 113.965 114.554 0.069 0.000 2.907 185 T HA 0.795 5.139 4.350 -0.010 0.000 0.292 185 T C 0.333 175.141 174.700 0.179 0.000 1.043 185 T CA -0.194 61.920 62.100 0.023 0.000 1.003 185 T CB 1.119 69.979 68.868 -0.013 0.000 1.084 185 T HN 2.279 nan 8.240 nan 0.000 0.483 186 G N 1.823 110.711 108.800 0.147 0.000 2.512 186 G HA2 0.096 4.050 3.960 -0.010 0.000 0.240 186 G HA3 0.096 4.050 3.960 -0.010 0.000 0.240 186 G C -0.106 174.954 174.900 0.267 0.000 1.246 186 G CA -0.064 45.146 45.100 0.183 0.000 0.919 186 G HN 2.135 nan 8.290 nan 0.000 0.577 187 S N -0.975 114.853 115.700 0.214 0.000 2.566 187 S HA 0.777 5.241 4.470 -0.010 0.000 0.298 187 S C -0.340 174.221 174.600 -0.065 0.000 1.083 187 S CA -0.802 57.453 58.200 0.092 0.000 0.978 187 S CB 2.115 65.281 63.200 -0.058 0.000 1.073 187 S HN 0.995 nan 8.310 nan 0.000 0.491 188 L N 1.821 122.873 121.223 -0.285 0.000 2.281 188 L HA 0.388 4.722 4.340 -0.010 0.000 0.285 188 L C -1.040 175.448 176.870 -0.637 0.000 1.074 188 L CA -0.301 54.223 54.840 -0.527 0.000 0.817 188 L CB 0.222 41.862 42.059 -0.697 0.000 1.168 188 L HN 0.697 nan 8.230 nan 0.000 0.434 189 W N 3.094 123.975 121.300 -0.699 0.000 2.478 189 W HA 0.447 5.101 4.660 -0.011 0.000 0.318 189 W C -0.598 175.345 176.519 -0.959 0.000 1.062 189 W CA -0.220 56.569 57.345 -0.928 0.000 1.210 189 W CB 0.939 29.475 29.460 -1.539 0.000 1.325 189 W HN 0.222 nan 8.180 nan 0.000 0.496 190 Y N 1.475 121.616 120.300 -0.264 0.000 2.377 190 Y HA 0.511 5.055 4.550 -0.010 0.000 0.339 190 Y C 0.545 176.617 175.900 0.287 0.000 1.011 190 Y CA -0.862 57.239 58.100 0.001 0.000 1.093 190 Y CB 2.089 40.518 38.460 -0.052 0.000 1.201 190 Y HN 0.159 nan 8.280 nan 0.000 0.455 191 T N 4.696 119.567 114.554 0.528 0.000 2.829 191 T HA 0.498 4.842 4.350 -0.010 0.000 0.280 191 T C -2.845 172.027 174.700 0.287 0.000 0.999 191 T CA -2.630 59.730 62.100 0.434 0.000 0.983 191 T CB 0.983 70.069 68.868 0.363 0.000 0.968 191 T HN 0.241 nan 8.240 nan 0.000 0.446 192 P HA 0.232 nan 4.420 nan 0.000 0.268 192 P C -0.424 176.985 177.300 0.182 0.000 1.205 192 P CA -0.086 63.116 63.100 0.169 0.000 0.771 192 P CB 0.228 32.009 31.700 0.136 0.000 0.858 193 I N 3.755 124.434 120.570 0.181 0.000 2.278 193 I HA 0.080 4.244 4.170 -0.010 0.000 0.300 193 I C 2.050 178.271 176.117 0.174 0.000 1.174 193 I CA -0.149 61.282 61.300 0.219 0.000 1.347 193 I CB -0.142 38.016 38.000 0.263 0.000 1.473 193 I HN 0.449 nan 8.210 nan 0.000 0.595 194 R N 4.685 125.295 120.500 0.185 0.000 2.227 194 R HA -0.194 4.140 4.340 -0.010 0.000 0.259 194 R C 0.826 177.197 176.300 0.117 0.000 1.139 194 R CA 1.898 58.091 56.100 0.155 0.000 0.969 194 R CB 0.069 30.485 30.300 0.193 0.000 0.903 194 R HN 0.651 nan 8.270 nan 0.000 0.452 195 R N -0.460 120.137 120.500 0.162 0.000 2.634 195 R HA 0.103 4.437 4.340 -0.010 0.000 0.263 195 R C -1.579 174.801 176.300 0.134 0.000 1.060 195 R CA -0.398 55.734 56.100 0.054 0.000 0.898 195 R CB 1.171 31.422 30.300 -0.080 0.000 1.253 195 R HN 0.019 nan 8.270 nan 0.000 0.461 196 E N 4.241 124.365 120.200 -0.126 0.000 1.892 196 E HA 0.102 4.447 4.350 -0.010 0.000 0.271 196 E C -0.214 176.333 176.600 -0.089 0.000 1.146 196 E CA -0.043 56.048 56.400 -0.515 0.000 1.096 196 E CB 0.263 29.317 29.700 -1.078 0.000 1.155 196 E HN 0.478 nan 8.360 nan 0.000 0.458 197 W N 1.405 122.665 121.300 -0.067 0.000 4.909 197 W HA 0.175 4.833 4.660 -0.002 0.000 0.180 197 W C -0.258 176.212 176.519 -0.081 0.000 2.269 197 W CA -0.228 57.107 57.345 -0.018 0.000 2.171 197 W CB -0.506 28.924 29.460 -0.050 0.000 1.191 197 W HN 0.001 nan 8.180 nan 0.000 0.907 198 Y N 0.803 120.770 120.300 -0.554 0.000 2.295 198 Y HA 0.278 4.824 4.550 -0.007 0.000 0.331 198 Y C -0.075 175.738 175.900 -0.145 0.000 1.311 198 Y CA -0.398 57.441 58.100 -0.434 0.000 1.430 198 Y CB 0.125 38.169 38.460 -0.694 0.000 1.339 198 Y HN -0.170 nan 8.280 nan 0.000 0.552 199 Y N 1.045 121.507 120.300 0.270 0.000 2.570 199 Y HA 0.082 4.629 4.550 -0.004 0.000 0.336 199 Y C 0.503 176.561 175.900 0.263 0.000 1.284 199 Y CA -0.301 57.995 58.100 0.326 0.000 1.761 199 Y CB -0.400 38.272 38.460 0.353 0.000 1.724 199 Y HN 0.459 nan 8.280 nan 0.000 0.455 200 E N 2.413 122.835 120.200 0.370 0.000 2.331 200 E HA 0.526 4.870 4.350 -0.010 0.000 0.272 200 E C -0.790 175.979 176.600 0.282 0.000 1.036 200 E CA -0.637 55.954 56.400 0.318 0.000 0.864 200 E CB 0.932 30.907 29.700 0.459 0.000 1.035 200 E HN 0.346 nan 8.360 nan 0.000 0.408 201 V N 0.959 121.002 119.914 0.216 0.000 3.202 201 V HA 0.635 4.750 4.120 -0.010 0.000 0.306 201 V C -1.037 175.135 176.094 0.131 0.000 1.283 201 V CA -1.063 61.341 62.300 0.174 0.000 1.065 201 V CB 1.536 33.454 31.823 0.158 0.000 1.079 201 V HN 0.671 nan 8.190 nan 0.000 0.448 202 I N 1.467 122.094 120.570 0.095 0.000 2.439 202 I HA 0.542 4.707 4.170 -0.010 0.000 0.285 202 I C -0.466 175.667 176.117 0.026 0.000 1.021 202 I CA -0.171 61.178 61.300 0.081 0.000 1.091 202 I CB 1.593 39.653 38.000 0.099 0.000 1.242 202 I HN 0.557 nan 8.210 nan 0.000 0.439 203 I N 6.799 127.387 120.570 0.030 0.000 2.474 203 I HA 0.141 4.305 4.170 -0.010 0.000 0.287 203 I C 1.135 177.311 176.117 0.099 0.000 1.048 203 I CA 0.034 61.324 61.300 -0.017 0.000 1.383 203 I CB 1.290 39.255 38.000 -0.058 0.000 1.412 203 I HN 0.517 nan 8.210 nan 0.000 0.531 204 V N 2.778 122.727 119.914 0.059 0.000 3.307 204 V HA 0.397 4.511 4.120 -0.010 0.000 0.244 204 V C 0.646 176.834 176.094 0.157 0.000 1.196 204 V CA 0.078 62.446 62.300 0.113 0.000 1.132 204 V CB 0.106 31.947 31.823 0.031 0.000 0.875 204 V HN 0.767 nan 8.190 nan 0.000 0.468 205 R N -0.166 120.349 120.500 0.025 0.000 2.651 205 R HA 0.730 5.064 4.340 -0.010 0.000 0.278 205 R C -2.281 173.925 176.300 -0.156 0.000 1.010 205 R CA -0.405 55.664 56.100 -0.051 0.000 0.896 205 R CB 2.824 32.867 30.300 -0.428 0.000 1.211 205 R HN 0.166 nan 8.270 nan 0.000 0.456 206 V N 3.299 123.028 119.914 -0.309 0.000 2.525 206 V HA 0.388 4.502 4.120 -0.010 0.000 0.299 206 V C -0.825 175.202 176.094 -0.110 0.000 1.034 206 V CA -0.698 61.394 62.300 -0.346 0.000 0.863 206 V CB 1.826 33.191 31.823 -0.764 0.000 0.999 206 V HN 0.785 nan 8.190 nan 0.000 0.423 207 E N 4.401 124.582 120.200 -0.031 0.000 2.222 207 E HA 0.645 4.990 4.350 -0.010 0.000 0.267 207 E C -1.283 175.299 176.600 -0.030 0.000 0.884 207 E CA -0.678 55.722 56.400 0.000 0.000 0.764 207 E CB 2.883 32.627 29.700 0.073 0.000 1.169 207 E HN 0.558 nan 8.360 nan 0.000 0.413 208 I N 3.207 123.767 120.570 -0.016 0.000 2.355 208 I HA 0.210 4.374 4.170 -0.010 0.000 0.288 208 I C -0.216 175.915 176.117 0.023 0.000 0.999 208 I CA -0.511 60.787 61.300 -0.003 0.000 1.163 208 I CB 1.000 38.993 38.000 -0.012 0.000 1.316 208 I HN 0.509 nan 8.210 nan 0.000 0.454 209 N N 5.051 123.776 118.700 0.041 0.000 2.740 209 N HA -0.162 4.572 4.740 -0.010 0.000 0.248 209 N C 0.549 176.082 175.510 0.037 0.000 1.062 209 N CA 1.280 54.360 53.050 0.050 0.000 0.704 209 N CB -0.846 37.677 38.487 0.059 0.000 0.968 209 N HN 1.122 nan 8.380 nan 0.000 0.547 210 G N 0.328 109.147 108.800 0.032 0.000 2.370 210 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.293 210 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.293 210 G C -0.506 174.411 174.900 0.029 0.000 0.992 210 G CA 0.548 45.669 45.100 0.037 0.000 1.247 210 G HN 0.533 nan 8.290 nan 0.000 0.505 211 Q N 0.242 120.055 119.800 0.021 0.000 2.605 211 Q HA 0.077 4.411 4.340 -0.010 0.000 0.228 211 Q C -0.913 175.090 176.000 0.006 0.000 0.805 211 Q CA -0.872 54.938 55.803 0.012 0.000 0.894 211 Q CB 1.481 30.225 28.738 0.010 0.000 1.469 211 Q HN 0.515 nan 8.270 nan 0.000 0.445 212 D N 2.442 122.840 120.400 -0.002 0.000 2.586 212 D HA -0.086 4.548 4.640 -0.010 0.000 0.234 212 D C 0.450 176.760 176.300 0.018 0.000 1.132 212 D CA 0.126 54.123 54.000 -0.005 0.000 0.860 212 D CB 0.848 41.633 40.800 -0.025 0.000 1.159 212 D HN 0.407 nan 8.370 nan 0.000 0.490 213 L N 4.828 126.076 121.223 0.042 0.000 2.798 213 L HA -0.039 4.295 4.340 -0.010 0.000 0.254 213 L C 0.656 177.587 176.870 0.101 0.000 1.176 213 L CA 0.248 55.131 54.840 0.072 0.000 0.991 213 L CB -0.977 41.138 42.059 0.095 0.000 1.225 213 L HN 0.356 nan 8.230 nan 0.000 0.420 214 K N 0.630 121.065 120.400 0.058 0.000 4.704 214 K HA -0.227 4.087 4.320 -0.010 0.000 0.263 214 K C -0.148 176.456 176.600 0.008 0.000 0.677 214 K CA 0.805 57.109 56.287 0.027 0.000 0.608 214 K CB -1.225 31.277 32.500 0.002 0.000 2.194 214 K HN 0.450 nan 8.250 nan 0.000 0.377 215 M N 0.890 120.483 119.600 -0.011 0.000 2.550 215 M HA 0.099 4.573 4.480 -0.010 0.000 0.292 215 M C -0.413 175.718 176.300 -0.282 0.000 1.221 215 M CA -1.050 54.161 55.300 -0.147 0.000 0.873 215 M CB 2.100 34.591 32.600 -0.181 0.000 1.727 215 M HN 0.150 nan 8.290 nan 0.000 0.459 216 D N 1.486 121.740 120.400 -0.244 0.000 2.426 216 D HA 0.000 4.634 4.640 -0.010 0.000 0.261 216 D C 1.264 177.325 176.300 -0.399 0.000 1.245 216 D CA -0.113 53.748 54.000 -0.231 0.000 0.917 216 D CB 0.785 41.499 40.800 -0.143 0.000 1.123 216 D HN 0.754 nan 8.370 nan 0.000 0.508 217 c N 3.590 121.983 118.600 -0.345 0.000 2.421 217 c HA -0.021 4.544 4.570 -0.010 0.000 0.296 217 c C 2.050 176.027 174.090 -0.188 0.000 1.470 217 c CA 0.063 56.174 56.329 -0.363 0.000 1.779 217 c CB -1.055 41.440 42.510 -0.024 0.000 1.715 217 c HN 0.691 nan 8.230 nan 0.000 0.564 218 K N 0.612 120.933 120.400 -0.131 0.000 2.217 218 K HA -0.052 4.262 4.320 -0.010 0.000 0.202 218 K C 2.169 178.768 176.600 -0.001 0.000 1.051 218 K CA 1.103 57.393 56.287 0.005 0.000 0.952 218 K CB -0.050 32.478 32.500 0.047 0.000 0.736 218 K HN 0.471 nan 8.250 nan 0.000 0.453 219 E N 0.007 120.122 120.200 -0.141 0.000 2.106 219 E HA -0.190 4.154 4.350 -0.010 0.000 0.192 219 E C 1.697 178.319 176.600 0.035 0.000 0.984 219 E CA 1.286 57.640 56.400 -0.077 0.000 0.806 219 E CB -0.340 29.264 29.700 -0.161 0.000 0.750 219 E HN 0.548 nan 8.360 nan 0.000 0.458 220 Y N 0.817 121.139 120.300 0.038 0.000 2.569 220 Y HA -0.072 4.472 4.550 -0.010 0.000 0.293 220 Y C 1.375 177.282 175.900 0.011 0.000 1.144 220 Y CA 0.376 58.485 58.100 0.015 0.000 1.321 220 Y CB 0.029 38.488 38.460 -0.002 0.000 0.982 220 Y HN 0.058 nan 8.280 nan 0.000 0.558 221 N N -1.378 117.415 118.700 0.155 0.000 2.240 221 N HA -0.030 4.705 4.740 -0.010 0.000 0.240 221 N C -0.973 174.548 175.510 0.018 0.000 1.277 221 N CA -0.115 52.996 53.050 0.101 0.000 0.873 221 N CB 0.403 38.978 38.487 0.145 0.000 1.222 221 N HN 0.167 nan 8.380 nan 0.000 0.507 222 Y N 3.034 123.221 120.300 -0.188 0.000 2.452 222 Y HA 0.179 4.722 4.550 -0.011 0.000 0.348 222 Y C 0.478 176.181 175.900 -0.327 0.000 0.985 222 Y CA -1.027 56.781 58.100 -0.488 0.000 1.214 222 Y CB 0.355 38.568 38.460 -0.412 0.000 1.136 222 Y HN 0.037 nan 8.280 nan 0.000 0.523 223 D N 3.050 123.015 120.400 -0.725 0.000 2.398 223 D HA 0.153 4.787 4.640 -0.010 0.000 0.210 223 D C -0.576 175.679 176.300 -0.075 0.000 1.094 223 D CA -0.201 53.499 54.000 -0.500 0.000 0.839 223 D CB 0.127 40.743 40.800 -0.306 0.000 0.963 223 D HN 0.517 nan 8.370 nan 0.000 0.506 224 K N -2.311 118.041 120.400 -0.079 0.000 2.658 224 K HA 0.593 4.907 4.320 -0.010 0.000 0.293 224 K C -1.605 174.982 176.600 -0.022 0.000 1.026 224 K CA -0.948 55.365 56.287 0.043 0.000 0.871 224 K CB 1.232 33.769 32.500 0.062 0.000 1.524 224 K HN -0.165 nan 8.250 nan 0.000 0.400 225 S N 0.926 116.644 115.700 0.030 0.000 2.594 225 S HA 0.602 5.066 4.470 -0.010 0.000 0.296 225 S C -0.555 174.062 174.600 0.028 0.000 1.124 225 S CA -0.857 57.350 58.200 0.012 0.000 1.011 225 S CB 0.551 63.779 63.200 0.047 0.000 1.016 225 S HN 0.573 nan 8.310 nan 0.000 0.485 226 I N -0.277 120.287 120.570 -0.011 0.000 2.957 226 I HA 0.845 5.009 4.170 -0.010 0.000 0.310 226 I C -1.206 174.981 176.117 0.117 0.000 1.063 226 I CA -1.216 60.115 61.300 0.052 0.000 1.033 226 I CB 1.837 39.805 38.000 -0.053 0.000 1.230 226 I HN 0.258 nan 8.210 nan 0.000 0.447 227 V N 2.570 122.617 119.914 0.222 0.000 2.334 227 V HA 0.418 4.533 4.120 -0.010 0.000 0.281 227 V C -1.116 175.130 176.094 0.253 0.000 1.016 227 V CA 0.011 62.459 62.300 0.246 0.000 0.832 227 V CB 0.891 32.885 31.823 0.284 0.000 0.999 227 V HN 0.766 nan 8.190 nan 0.000 0.439 228 D N 2.749 123.250 120.400 0.168 0.000 2.402 228 D HA 0.253 4.887 4.640 -0.010 0.000 0.252 228 D C 1.099 177.446 176.300 0.078 0.000 1.294 228 D CA 0.053 54.127 54.000 0.124 0.000 0.948 228 D CB 1.945 42.803 40.800 0.096 0.000 1.202 228 D HN 0.451 nan 8.370 nan 0.000 0.561 229 S N 1.421 117.146 115.700 0.040 0.000 2.423 229 S HA -0.034 4.430 4.470 -0.010 0.000 0.231 229 S C 1.945 176.554 174.600 0.015 0.000 1.014 229 S CA 0.779 58.983 58.200 0.007 0.000 0.965 229 S CB -0.130 63.033 63.200 -0.061 0.000 0.785 229 S HN 0.408 nan 8.310 nan 0.000 0.495 230 G N 0.656 109.454 108.800 -0.003 0.000 2.848 230 G HA2 0.255 4.209 3.960 -0.010 0.000 0.208 230 G HA3 0.255 4.209 3.960 -0.010 0.000 0.208 230 G C 0.142 175.045 174.900 0.005 0.000 1.152 230 G CA 0.290 45.374 45.100 -0.027 0.000 0.789 230 G HN 0.501 nan 8.290 nan 0.000 0.531 231 T N -0.286 114.289 114.554 0.035 0.000 2.829 231 T HA 0.392 4.736 4.350 -0.010 0.000 0.280 231 T C 1.232 175.962 174.700 0.050 0.000 0.999 231 T CA -0.424 61.697 62.100 0.036 0.000 0.983 231 T CB 2.038 70.923 68.868 0.028 0.000 0.968 231 T HN -0.020 nan 8.240 nan 0.000 0.446 232 T N 2.707 117.288 114.554 0.045 0.000 2.735 232 T HA 0.009 4.353 4.350 -0.010 0.000 0.256 232 T C 1.073 175.799 174.700 0.042 0.000 1.042 232 T CA 0.718 62.852 62.100 0.056 0.000 1.147 232 T CB -0.131 68.763 68.868 0.044 0.000 0.865 232 T HN 0.412 nan 8.240 nan 0.000 0.421 233 N N 1.252 119.960 118.700 0.014 0.000 2.381 233 N HA 0.343 5.077 4.740 -0.010 0.000 0.254 233 N C -0.719 174.784 175.510 -0.013 0.000 1.264 233 N CA -0.655 52.387 53.050 -0.014 0.000 0.942 233 N CB 0.161 38.621 38.487 -0.046 0.000 1.190 233 N HN 0.100 nan 8.380 nan 0.000 0.495 234 L N 1.237 122.438 121.223 -0.037 0.000 2.268 234 L HA 0.308 4.642 4.340 -0.010 0.000 0.289 234 L C -0.388 176.450 176.870 -0.052 0.000 1.064 234 L CA -0.204 54.612 54.840 -0.039 0.000 0.824 234 L CB -0.225 41.800 42.059 -0.057 0.000 1.202 234 L HN 0.387 nan 8.230 nan 0.000 0.433 235 R N 6.062 126.536 120.500 -0.045 0.000 2.346 235 R HA 0.708 5.042 4.340 -0.010 0.000 0.311 235 R C -1.180 175.097 176.300 -0.039 0.000 0.983 235 R CA -0.787 55.278 56.100 -0.059 0.000 0.880 235 R CB 1.190 31.442 30.300 -0.081 0.000 1.100 235 R HN 0.555 nan 8.270 nan 0.000 0.453 236 L N 3.034 124.254 121.223 -0.006 0.000 2.341 236 L HA 0.549 4.883 4.340 -0.010 0.000 0.267 236 L C -2.375 174.514 176.870 0.030 0.000 1.009 236 L CA -2.896 51.973 54.840 0.048 0.000 0.819 236 L CB 2.321 44.472 42.059 0.153 0.000 1.323 236 L HN 0.293 nan 8.230 nan 0.000 0.425 237 P HA 0.058 nan 4.420 nan 0.000 0.268 237 P C 0.128 177.496 177.300 0.113 0.000 1.205 237 P CA -0.287 62.827 63.100 0.023 0.000 0.771 237 P CB 0.807 32.531 31.700 0.041 0.000 0.858 238 K N 2.931 123.384 120.400 0.090 0.000 2.049 238 K HA -0.322 3.992 4.320 -0.010 0.000 0.219 238 K C 1.587 178.302 176.600 0.192 0.000 1.056 238 K CA 2.269 58.643 56.287 0.145 0.000 0.946 238 K CB -0.216 32.345 32.500 0.102 0.000 0.723 238 K HN 0.147 nan 8.250 nan 0.000 0.453 239 K N -0.034 120.452 120.400 0.143 0.000 2.032 239 K HA -0.107 4.207 4.320 -0.010 0.000 0.209 239 K C 1.923 178.593 176.600 0.117 0.000 1.048 239 K CA 1.571 57.924 56.287 0.110 0.000 0.927 239 K CB -0.258 32.289 32.500 0.077 0.000 0.712 239 K HN 0.062 nan 8.250 nan 0.000 0.441 240 V N 0.699 120.703 119.914 0.150 0.000 2.295 240 V HA -0.239 3.876 4.120 -0.010 0.000 0.246 240 V C 1.956 178.125 176.094 0.124 0.000 1.049 240 V CA 1.890 64.288 62.300 0.163 0.000 1.024 240 V CB -0.610 31.341 31.823 0.213 0.000 0.648 240 V HN 0.228 nan 8.190 nan 0.000 0.447 241 F N 1.382 121.353 119.950 0.034 0.000 2.026 241 F HA -0.219 4.302 4.527 -0.010 0.000 0.296 241 F C 2.443 178.262 175.800 0.032 0.000 1.133 241 F CA 2.372 60.388 58.000 0.027 0.000 1.188 241 F CB -0.473 38.542 39.000 0.025 0.000 0.968 241 F HN 0.126 nan 8.300 nan 0.000 0.476 242 E N 0.215 120.438 120.200 0.038 0.000 2.086 242 E HA -0.300 4.044 4.350 -0.010 0.000 0.200 242 E C 2.271 178.775 176.600 -0.160 0.000 1.012 242 E CA 1.847 58.198 56.400 -0.081 0.000 0.812 242 E CB -0.551 29.189 29.700 0.066 0.000 0.743 242 E HN 0.540 nan 8.360 nan 0.000 0.453 243 A N 0.655 123.426 122.820 -0.081 0.000 1.877 243 A HA -0.104 4.211 4.320 -0.010 0.000 0.216 243 A C 2.354 179.864 177.584 -0.122 0.000 1.186 243 A CA 1.802 53.794 52.037 -0.076 0.000 0.620 243 A CB -0.825 18.170 19.000 -0.008 0.000 0.822 243 A HN 0.342 nan 8.150 nan 0.000 0.443 244 A N -0.555 122.181 122.820 -0.141 0.000 1.902 244 A HA -0.022 4.292 4.320 -0.010 0.000 0.217 244 A C 2.247 179.702 177.584 -0.216 0.000 1.181 244 A CA 1.809 53.753 52.037 -0.154 0.000 0.623 244 A CB -1.055 17.861 19.000 -0.139 0.000 0.818 244 A HN 0.381 nan 8.150 nan 0.000 0.443 245 V N 0.185 119.875 119.914 -0.375 0.000 2.252 245 V HA -0.345 3.769 4.120 -0.010 0.000 0.249 245 V C 2.550 178.356 176.094 -0.480 0.000 1.056 245 V CA 2.598 64.618 62.300 -0.467 0.000 1.022 245 V CB -0.678 30.751 31.823 -0.656 0.000 0.641 245 V HN 0.704 nan 8.190 nan 0.000 0.445 246 K N -0.091 120.095 120.400 -0.357 0.000 2.089 246 K HA -0.238 4.076 4.320 -0.010 0.000 0.210 246 K C 2.191 178.665 176.600 -0.210 0.000 1.048 246 K CA 2.171 58.297 56.287 -0.269 0.000 0.926 246 K CB -0.209 32.186 32.500 -0.174 0.000 0.714 246 K HN 0.566 nan 8.250 nan 0.000 0.448 247 S N 0.386 115.991 115.700 -0.159 0.000 2.395 247 S HA -0.023 4.441 4.470 -0.010 0.000 0.225 247 S C 1.892 176.459 174.600 -0.054 0.000 1.027 247 S CA 1.053 59.201 58.200 -0.086 0.000 0.965 247 S CB -0.176 62.993 63.200 -0.052 0.000 0.812 247 S HN 0.260 nan 8.310 nan 0.000 0.482 248 I N 1.417 121.949 120.570 -0.063 0.000 2.353 248 I HA -0.115 4.049 4.170 -0.010 0.000 0.248 248 I C 2.454 178.554 176.117 -0.028 0.000 1.119 248 I CA 0.987 62.339 61.300 0.087 0.000 1.417 248 I CB -0.236 37.921 38.000 0.260 0.000 1.078 248 I HN 0.139 nan 8.210 nan 0.000 0.421 249 K N 1.379 121.542 120.400 -0.394 0.000 1.991 249 K HA -0.172 4.143 4.320 -0.010 0.000 0.212 249 K C 2.275 178.805 176.600 -0.116 0.000 1.049 249 K CA 1.829 57.852 56.287 -0.441 0.000 0.932 249 K CB -0.360 31.765 32.500 -0.625 0.000 0.717 249 K HN 0.289 nan 8.250 nan 0.000 0.441 250 A N 0.581 123.335 122.820 -0.110 0.000 1.948 250 A HA -0.184 4.130 4.320 -0.010 0.000 0.220 250 A C 2.254 179.832 177.584 -0.010 0.000 1.177 250 A CA 2.144 54.153 52.037 -0.047 0.000 0.636 250 A CB -0.880 18.089 19.000 -0.052 0.000 0.815 250 A HN 0.454 nan 8.150 nan 0.000 0.449 251 A N -0.157 122.668 122.820 0.009 0.000 1.929 251 A HA 0.022 4.336 4.320 -0.010 0.000 0.216 251 A C 2.199 179.776 177.584 -0.012 0.000 1.176 251 A CA 1.931 53.981 52.037 0.022 0.000 0.628 251 A CB -0.542 18.501 19.000 0.072 0.000 0.816 251 A HN 0.993 nan 8.150 nan 0.000 0.444 252 S N -0.319 115.380 115.700 -0.001 0.000 2.554 252 S HA 0.065 4.529 4.470 -0.010 0.000 0.226 252 S C 1.290 175.944 174.600 0.091 0.000 0.980 252 S CA 0.571 58.721 58.200 -0.083 0.000 0.939 252 S CB -0.329 62.711 63.200 -0.267 0.000 0.832 252 S HN 0.745 nan 8.310 nan 0.000 0.486 253 S N 0.692 116.447 115.700 0.092 0.000 2.653 253 S HA -0.044 4.420 4.470 -0.010 0.000 0.233 253 S C 1.282 175.918 174.600 0.059 0.000 0.970 253 S CA 0.742 59.011 58.200 0.115 0.000 0.947 253 S CB -1.071 62.168 63.200 0.065 0.000 0.771 253 S HN 0.414 nan 8.310 nan 0.000 0.538 254 T N 2.163 116.729 114.554 0.020 0.000 3.155 254 T HA 0.078 4.422 4.350 -0.010 0.000 0.264 254 T C 0.106 174.791 174.700 -0.026 0.000 1.160 254 T CA 0.617 62.709 62.100 -0.013 0.000 1.075 254 T CB -0.193 68.650 68.868 -0.041 0.000 0.921 254 T HN 0.657 nan 8.240 nan 0.000 0.533 255 E N 1.480 121.672 120.200 -0.013 0.000 2.343 255 E HA 0.281 4.625 4.350 -0.010 0.000 0.278 255 E C -0.976 175.504 176.600 -0.200 0.000 0.910 255 E CA -1.028 55.280 56.400 -0.153 0.000 0.757 255 E CB 1.697 31.243 29.700 -0.255 0.000 1.218 255 E HN 0.089 nan 8.360 nan 0.000 0.435 256 K N 1.754 122.004 120.400 -0.250 0.000 2.098 256 K HA 0.529 4.843 4.320 -0.010 0.000 0.261 256 K C -1.084 175.288 176.600 -0.381 0.000 0.987 256 K CA -0.267 55.953 56.287 -0.110 0.000 0.916 256 K CB 0.793 33.282 32.500 -0.018 0.000 1.039 256 K HN 0.337 nan 8.250 nan 0.000 0.455 257 F N 0.622 120.635 119.950 0.105 0.000 2.576 257 F HA 0.351 4.872 4.527 -0.009 0.000 0.313 257 F C -2.051 173.794 175.800 0.075 0.000 1.078 257 F CA -2.346 55.651 58.000 -0.004 0.000 0.921 257 F CB 1.392 40.369 39.000 -0.039 0.000 1.232 257 F HN 0.442 nan 8.300 nan 0.000 0.459 258 P HA 0.071 nan 4.420 nan 0.000 0.267 258 P C 0.059 177.524 177.300 0.275 0.000 1.209 258 P CA -0.057 63.145 63.100 0.172 0.000 0.763 258 P CB 0.699 32.458 31.700 0.098 0.000 0.816 259 D N 1.781 122.351 120.400 0.283 0.000 2.384 259 D HA -0.109 4.526 4.640 -0.010 0.000 0.222 259 D C 1.666 178.161 176.300 0.325 0.000 0.976 259 D CA 1.017 55.241 54.000 0.374 0.000 0.915 259 D CB -0.802 40.160 40.800 0.271 0.000 0.896 259 D HN 0.479 nan 8.370 nan 0.000 0.523 260 G N -0.950 107.989 108.800 0.231 0.000 2.813 260 G HA2 -0.098 3.857 3.960 -0.010 0.000 0.209 260 G HA3 -0.098 3.857 3.960 -0.010 0.000 0.209 260 G C 0.972 175.975 174.900 0.171 0.000 1.150 260 G CA -0.014 45.196 45.100 0.184 0.000 0.785 260 G HN 0.299 nan 8.290 nan 0.000 0.535 261 F N 0.519 120.449 119.950 -0.033 0.000 2.186 261 F HA 0.024 4.546 4.527 -0.009 0.000 0.299 261 F C 1.944 177.575 175.800 -0.282 0.000 1.090 261 F CA 0.841 58.707 58.000 -0.223 0.000 1.307 261 F CB -0.185 38.554 39.000 -0.435 0.000 1.019 261 F HN 0.233 nan 8.300 nan 0.000 0.489 262 W N 0.356 121.518 121.300 -0.230 0.000 2.519 262 W HA 0.045 4.699 4.660 -0.010 0.000 0.266 262 W C 1.678 178.273 176.519 0.125 0.000 1.253 262 W CA 0.330 57.449 57.345 -0.376 0.000 1.274 262 W CB -0.415 28.873 29.460 -0.286 0.000 1.114 262 W HN -0.066 nan 8.180 nan 0.000 0.596 263 L N 0.680 122.074 121.223 0.284 0.000 2.612 263 L HA 0.244 4.579 4.340 -0.010 0.000 0.230 263 L C 1.733 178.700 176.870 0.163 0.000 1.140 263 L CA 0.685 55.675 54.840 0.251 0.000 0.896 263 L CB -1.051 41.120 42.059 0.186 0.000 1.065 263 L HN 0.294 nan 8.230 nan 0.000 0.447 264 G N 0.593 109.471 108.800 0.130 0.000 2.168 264 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.257 264 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.257 264 G C 0.743 175.689 174.900 0.076 0.000 0.997 264 G CA 0.813 45.964 45.100 0.084 0.000 0.708 264 G HN 0.485 nan 8.290 nan 0.000 0.520 265 E N -0.573 119.679 120.200 0.087 0.000 2.127 265 E HA 0.093 4.437 4.350 -0.010 0.000 0.191 265 E C 1.390 178.044 176.600 0.091 0.000 0.964 265 E CA 0.615 57.064 56.400 0.082 0.000 0.832 265 E CB 0.109 29.858 29.700 0.081 0.000 0.790 265 E HN 0.716 nan 8.360 nan 0.000 0.465 266 Q N 0.786 120.660 119.800 0.124 0.000 2.266 266 Q HA 0.397 4.731 4.340 -0.010 0.000 0.261 266 Q C -0.360 175.757 176.000 0.195 0.000 0.985 266 Q CA -0.489 55.389 55.803 0.124 0.000 0.873 266 Q CB 2.118 30.918 28.738 0.104 0.000 1.306 266 Q HN 0.083 nan 8.270 nan 0.000 0.447 267 L N 1.029 122.315 121.223 0.104 0.000 2.479 267 L HA 0.593 4.927 4.340 -0.010 0.000 0.249 267 L C 0.213 177.041 176.870 -0.070 0.000 1.178 267 L CA -0.915 53.982 54.840 0.095 0.000 0.811 267 L CB 0.491 42.556 42.059 0.010 0.000 1.187 267 L HN 0.437 nan 8.230 nan 0.000 0.480 268 V N -2.277 117.504 119.914 -0.222 0.000 2.876 268 V HA 0.674 4.788 4.120 -0.010 0.000 0.312 268 V C -0.788 174.943 176.094 -0.605 0.000 1.085 268 V CA -0.739 61.211 62.300 -0.584 0.000 0.945 268 V CB 1.584 32.795 31.823 -1.021 0.000 1.017 268 V HN 0.863 nan 8.190 nan 0.000 0.428 269 c N 3.866 122.013 118.600 -0.756 0.000 2.609 269 c HA 0.788 5.352 4.570 -0.010 0.000 0.313 269 c C -0.822 172.915 174.090 -0.588 0.000 1.175 269 c CA -0.481 55.554 56.329 -0.489 0.000 1.434 269 c CB 1.139 43.483 42.510 -0.276 0.000 2.005 269 c HN 0.973 nan 8.230 nan 0.000 0.471 270 W N 1.845 123.133 121.300 -0.020 0.000 2.844 270 W HA 0.446 5.100 4.660 -0.010 0.000 0.340 270 W C -0.268 176.238 176.519 -0.022 0.000 1.093 270 W CA -0.463 56.863 57.345 -0.030 0.000 1.212 270 W CB 1.326 30.769 29.460 -0.028 0.000 1.422 270 W HN 0.835 nan 8.180 nan 0.000 0.515 271 Q N 1.275 121.182 119.800 0.178 0.000 2.330 271 Q HA 0.418 4.752 4.340 -0.010 0.000 0.279 271 Q C 0.386 176.454 176.000 0.114 0.000 1.024 271 Q CA -0.135 55.728 55.803 0.100 0.000 0.900 271 Q CB 0.749 29.523 28.738 0.060 0.000 1.221 271 Q HN 0.386 nan 8.270 nan 0.000 0.396 272 A N 2.793 125.663 122.820 0.083 0.000 2.622 272 A HA 0.252 4.567 4.320 -0.010 0.000 0.235 272 A C 1.481 179.121 177.584 0.093 0.000 1.013 272 A CA 0.820 52.909 52.037 0.087 0.000 0.765 272 A CB -1.111 17.923 19.000 0.057 0.000 0.921 272 A HN 1.754 nan 8.150 nan 0.000 0.506 273 G N 1.258 110.128 108.800 0.117 0.000 2.212 273 G HA2 -0.262 3.693 3.960 -0.010 0.000 0.266 273 G HA3 -0.262 3.693 3.960 -0.010 0.000 0.266 273 G C 0.901 175.854 174.900 0.087 0.000 0.978 273 G CA 1.412 46.578 45.100 0.110 0.000 0.632 273 G HN 2.369 nan 8.290 nan 0.000 0.537 274 T N -1.387 113.207 114.554 0.067 0.000 3.174 274 T HA 0.457 4.801 4.350 -0.010 0.000 0.269 274 T C 0.746 175.351 174.700 -0.159 0.000 1.017 274 T CA 0.893 62.992 62.100 -0.001 0.000 0.899 274 T CB 0.310 69.196 68.868 0.029 0.000 1.077 274 T HN 0.350 nan 8.240 nan 0.000 0.552 275 T N 5.811 120.222 114.554 -0.238 0.000 2.908 275 T HA 0.225 4.569 4.350 -0.010 0.000 0.301 275 T C -2.336 171.803 174.700 -0.934 0.000 1.019 275 T CA -0.572 61.054 62.100 -0.790 0.000 1.152 275 T CB 0.735 69.025 68.868 -0.962 0.000 0.966 275 T HN 0.238 nan 8.240 nan 0.000 0.540 276 P HA 0.181 nan 4.420 nan 0.000 0.232 276 P C 0.035 177.110 177.300 -0.375 0.000 1.814 276 P CA -0.468 62.277 63.100 -0.591 0.000 1.085 276 P CB -0.147 31.214 31.700 -0.566 0.000 1.901 277 W N 2.298 123.535 121.300 -0.105 0.000 2.338 277 W HA -0.247 4.407 4.660 -0.010 0.000 0.304 277 W C 2.369 178.938 176.519 0.083 0.000 1.212 277 W CA 1.165 58.516 57.345 0.011 0.000 1.264 277 W CB -1.003 28.443 29.460 -0.025 0.000 1.142 277 W HN 0.267 nan 8.180 nan 0.000 0.512 278 N N 2.362 121.203 118.700 0.235 0.000 2.091 278 N HA -0.248 4.486 4.740 -0.010 0.000 0.193 278 N C 1.435 176.987 175.510 0.069 0.000 1.021 278 N CA 2.412 55.545 53.050 0.139 0.000 0.862 278 N CB -1.548 36.977 38.487 0.063 0.000 1.018 278 N HN 0.463 nan 8.380 nan 0.000 0.429 279 I N -4.008 116.532 120.570 -0.051 0.000 3.334 279 I HA 0.177 4.342 4.170 -0.010 0.000 0.282 279 I C -0.159 175.831 176.117 -0.213 0.000 1.313 279 I CA 0.102 61.295 61.300 -0.178 0.000 1.396 279 I CB -0.490 37.324 38.000 -0.310 0.000 1.054 279 I HN -0.184 nan 8.210 nan 0.000 0.495 280 F N 3.486 123.525 119.950 0.149 0.000 2.436 280 F HA 0.568 5.090 4.527 -0.009 0.000 0.340 280 F C -2.072 173.874 175.800 0.244 0.000 1.113 280 F CA -2.631 55.511 58.000 0.237 0.000 1.022 280 F CB 1.206 40.357 39.000 0.251 0.000 1.128 280 F HN -0.147 nan 8.300 nan 0.000 0.466 281 P HA 0.186 nan 4.420 nan 0.000 0.276 281 P C -0.796 176.707 177.300 0.338 0.000 1.244 281 P CA -0.322 62.962 63.100 0.307 0.000 0.801 281 P CB 1.584 33.417 31.700 0.222 0.000 1.006 282 V N -0.059 119.984 119.914 0.215 0.000 2.732 282 V HA 0.429 4.543 4.120 -0.010 0.000 0.297 282 V C 0.240 176.398 176.094 0.105 0.000 1.060 282 V CA -0.461 61.946 62.300 0.179 0.000 1.038 282 V CB 0.147 32.036 31.823 0.111 0.000 1.003 282 V HN 0.287 nan 8.190 nan 0.000 0.481 283 I N 2.880 123.493 120.570 0.071 0.000 2.441 283 I HA 0.479 4.643 4.170 -0.010 0.000 0.295 283 I C 0.051 176.123 176.117 -0.076 0.000 0.994 283 I CA -0.213 61.068 61.300 -0.031 0.000 1.144 283 I CB 1.979 39.920 38.000 -0.098 0.000 1.314 283 I HN 0.688 nan 8.210 nan 0.000 0.445 284 S N 6.717 122.332 115.700 -0.141 0.000 2.552 284 S HA 0.579 5.043 4.470 -0.010 0.000 0.314 284 S C -0.463 173.946 174.600 -0.318 0.000 1.099 284 S CA -0.596 57.441 58.200 -0.272 0.000 1.070 284 S CB 1.093 64.099 63.200 -0.324 0.000 0.998 284 S HN 0.334 nan 8.310 nan 0.000 0.474 285 L N 3.930 124.910 121.223 -0.405 0.000 2.272 285 L HA 0.484 4.818 4.340 -0.010 0.000 0.289 285 L C -1.201 175.318 176.870 -0.586 0.000 1.032 285 L CA -0.745 53.846 54.840 -0.415 0.000 0.810 285 L CB 0.632 42.463 42.059 -0.381 0.000 1.205 285 L HN 0.619 nan 8.230 nan 0.000 0.422 286 Y N 3.985 123.998 120.300 -0.479 0.000 2.350 286 Y HA 0.447 4.990 4.550 -0.010 0.000 0.340 286 Y C 0.246 175.824 175.900 -0.537 0.000 1.006 286 Y CA -0.277 57.502 58.100 -0.534 0.000 1.166 286 Y CB 1.040 39.249 38.460 -0.419 0.000 1.168 286 Y HN 0.379 nan 8.280 nan 0.000 0.502 287 L N 3.650 124.453 121.223 -0.701 0.000 2.334 287 L HA 0.487 4.821 4.340 -0.010 0.000 0.270 287 L C 0.129 176.793 176.870 -0.343 0.000 1.018 287 L CA -1.096 53.392 54.840 -0.587 0.000 0.811 287 L CB 1.331 42.908 42.059 -0.802 0.000 1.271 287 L HN 0.575 nan 8.230 nan 0.000 0.443 288 M N 1.482 121.029 119.600 -0.088 0.000 2.303 288 M HA 0.136 4.610 4.480 -0.010 0.000 0.350 288 M C 0.722 177.145 176.300 0.206 0.000 1.518 288 M CA 0.160 55.499 55.300 0.064 0.000 1.070 288 M CB 0.572 33.224 32.600 0.087 0.000 1.910 288 M HN 0.777 nan 8.290 nan 0.000 0.458 289 G N 3.541 112.501 108.800 0.267 0.000 2.712 289 G HA2 -0.007 3.947 3.960 -0.010 0.000 0.258 289 G HA3 -0.007 3.947 3.960 -0.010 0.000 0.258 289 G C 0.279 175.350 174.900 0.283 0.000 1.241 289 G CA -0.291 45.040 45.100 0.385 0.000 0.923 289 G HN 0.919 nan 8.290 nan 0.000 0.548 290 E N -1.741 118.614 120.200 0.259 0.000 2.086 290 E HA 0.005 4.350 4.350 -0.010 0.000 0.190 290 E C 1.482 178.152 176.600 0.117 0.000 0.975 290 E CA 0.349 56.846 56.400 0.163 0.000 0.813 290 E CB 0.214 29.983 29.700 0.114 0.000 0.768 290 E HN 0.342 nan 8.360 nan 0.000 0.457 291 V N 0.760 120.748 119.914 0.123 0.000 2.785 291 V HA 0.218 4.332 4.120 -0.010 0.000 0.300 291 V C 0.034 176.188 176.094 0.099 0.000 1.062 291 V CA -0.838 61.517 62.300 0.092 0.000 1.029 291 V CB 1.472 33.343 31.823 0.080 0.000 1.024 291 V HN 0.000 nan 8.190 nan 0.000 0.477 292 T N 4.743 119.341 114.554 0.074 0.000 2.908 292 T HA 0.163 4.507 4.350 -0.010 0.000 0.301 292 T C 0.853 175.598 174.700 0.075 0.000 1.019 292 T CA 1.013 63.154 62.100 0.068 0.000 1.152 292 T CB -0.430 68.467 68.868 0.048 0.000 0.966 292 T HN 1.164 nan 8.240 nan 0.000 0.540 293 N N -0.554 118.192 118.700 0.077 0.000 2.922 293 N HA -0.229 4.505 4.740 -0.010 0.000 0.231 293 N C 0.287 175.862 175.510 0.109 0.000 0.889 293 N CA 1.372 54.469 53.050 0.079 0.000 1.027 293 N CB -0.884 37.638 38.487 0.059 0.000 1.059 293 N HN 0.779 nan 8.380 nan 0.000 0.613 294 Q N 0.727 120.608 119.800 0.136 0.000 2.392 294 Q HA 0.407 4.741 4.340 -0.010 0.000 0.262 294 Q C -0.025 176.119 176.000 0.240 0.000 1.003 294 Q CA 0.652 56.570 55.803 0.192 0.000 0.888 294 Q CB 0.748 29.613 28.738 0.213 0.000 1.260 294 Q HN 0.418 nan 8.270 nan 0.000 0.435 295 S N 1.958 117.834 115.700 0.294 0.000 2.661 295 S HA 0.745 5.209 4.470 -0.010 0.000 0.268 295 S C -1.381 173.433 174.600 0.357 0.000 1.162 295 S CA -0.895 57.493 58.200 0.312 0.000 0.817 295 S CB 0.921 64.221 63.200 0.166 0.000 1.141 295 S HN 0.622 nan 8.310 nan 0.000 0.477 296 F N -0.824 119.115 119.950 -0.019 0.000 2.662 296 F HA 0.848 5.368 4.527 -0.011 0.000 0.312 296 F C -0.784 174.768 175.800 -0.413 0.000 1.113 296 F CA -1.263 56.583 58.000 -0.258 0.000 0.951 296 F CB 1.366 39.991 39.000 -0.626 0.000 1.344 296 F HN 0.936 nan 8.300 nan 0.000 0.462 297 R N 2.889 123.005 120.500 -0.641 0.000 2.589 297 R HA 0.802 5.136 4.340 -0.010 0.000 0.293 297 R C -1.179 174.739 176.300 -0.638 0.000 0.963 297 R CA -0.806 54.679 56.100 -1.024 0.000 0.905 297 R CB 2.134 31.423 30.300 -1.686 0.000 1.144 297 R HN 0.973 nan 8.270 nan 0.000 0.459 298 I N -0.261 119.898 120.570 -0.684 0.000 2.377 298 I HA 0.445 4.609 4.170 -0.010 0.000 0.293 298 I C -0.956 174.976 176.117 -0.307 0.000 0.987 298 I CA -0.716 60.250 61.300 -0.556 0.000 1.185 298 I CB 2.285 39.721 38.000 -0.940 0.000 1.341 298 I HN 0.503 nan 8.210 nan 0.000 0.455 299 T N 6.873 121.393 114.554 -0.056 0.000 2.824 299 T HA 0.654 4.998 4.350 -0.010 0.000 0.280 299 T C -0.368 174.451 174.700 0.198 0.000 0.995 299 T CA -0.259 61.855 62.100 0.023 0.000 1.009 299 T CB 1.732 70.596 68.868 -0.006 0.000 0.955 299 T HN 0.427 nan 8.240 nan 0.000 0.452 300 I N 2.842 123.486 120.570 0.124 0.000 2.447 300 I HA 0.376 4.540 4.170 -0.010 0.000 0.287 300 I C -0.343 175.866 176.117 0.154 0.000 1.023 300 I CA -0.426 60.955 61.300 0.136 0.000 1.083 300 I CB 1.363 39.450 38.000 0.145 0.000 1.245 300 I HN 0.484 nan 8.210 nan 0.000 0.434 301 L N 7.859 129.124 121.223 0.071 0.000 2.456 301 L HA 0.374 4.708 4.340 -0.010 0.000 0.257 301 L C -1.318 175.526 176.870 -0.043 0.000 1.162 301 L CA -1.396 53.459 54.840 0.025 0.000 0.808 301 L CB 0.650 42.646 42.059 -0.105 0.000 1.136 301 L HN 0.407 nan 8.230 nan 0.000 0.466 302 P HA -0.110 nan 4.420 nan 0.000 0.219 302 P C 0.874 177.862 177.300 -0.520 0.000 1.150 302 P CA 0.760 63.454 63.100 -0.677 0.000 0.814 302 P CB 0.178 31.797 31.700 -0.135 0.000 0.787 303 Q N -0.509 118.928 119.800 -0.605 0.000 2.522 303 Q HA -0.170 4.164 4.340 -0.010 0.000 0.216 303 Q C 1.908 177.729 176.000 -0.298 0.000 0.986 303 Q CA 1.335 56.722 55.803 -0.694 0.000 0.901 303 Q CB -0.671 27.579 28.738 -0.813 0.000 0.954 303 Q HN 0.483 nan 8.270 nan 0.000 0.502 304 Q N -2.193 117.469 119.800 -0.229 0.000 2.402 304 Q HA 0.026 4.361 4.340 -0.010 0.000 0.231 304 Q C 0.838 176.849 176.000 0.018 0.000 0.888 304 Q CA 0.483 56.238 55.803 -0.080 0.000 0.938 304 Q CB 0.488 29.195 28.738 -0.052 0.000 1.086 304 Q HN 0.681 nan 8.270 nan 0.000 0.543 305 Y N -2.044 118.249 120.300 -0.011 0.000 2.442 305 Y HA 0.407 4.951 4.550 -0.010 0.000 0.250 305 Y C 0.360 176.256 175.900 -0.006 0.000 1.113 305 Y CA -0.372 57.702 58.100 -0.044 0.000 1.273 305 Y CB 0.369 38.776 38.460 -0.089 0.000 1.138 305 Y HN -0.200 nan 8.280 nan 0.000 0.522 306 L N 3.500 124.631 121.223 -0.152 0.000 2.287 306 L HA 0.426 4.761 4.340 -0.010 0.000 0.280 306 L C -0.205 176.801 176.870 0.228 0.000 1.055 306 L CA -0.215 54.649 54.840 0.041 0.000 0.863 306 L CB 0.829 42.786 42.059 -0.171 0.000 1.245 306 L HN 0.164 nan 8.230 nan 0.000 0.432 307 R N 5.114 125.775 120.500 0.268 0.000 2.297 307 R HA 0.349 4.683 4.340 -0.010 0.000 0.308 307 R C -2.290 174.215 176.300 0.341 0.000 1.029 307 R CA -1.539 54.717 56.100 0.261 0.000 0.929 307 R CB 1.342 31.731 30.300 0.148 0.000 1.046 307 R HN 0.262 nan 8.270 nan 0.000 0.461 308 P HA 0.055 nan 4.420 nan 0.000 0.276 308 P C -0.895 176.422 177.300 0.029 0.000 1.235 308 P CA -0.118 63.061 63.100 0.131 0.000 0.772 308 P CB 1.237 33.030 31.700 0.155 0.000 0.871 309 V N 3.549 123.430 119.914 -0.055 0.000 2.407 309 V HA 0.144 4.258 4.120 -0.010 0.000 0.291 309 V C 0.868 176.918 176.094 -0.074 0.000 1.018 309 V CA -0.727 61.549 62.300 -0.040 0.000 0.842 309 V CB 0.979 32.791 31.823 -0.018 0.000 0.996 309 V HN 0.645 nan 8.190 nan 0.000 0.426 316 Q N 2.549 122.337 119.800 -0.019 0.000 2.292 316 Q HA 0.265 4.599 4.340 -0.010 0.000 0.247 316 Q C -0.639 175.357 176.000 -0.007 0.000 0.911 316 Q CA 0.159 55.955 55.803 -0.012 0.000 0.948 316 Q CB 0.008 28.744 28.738 -0.003 0.000 1.093 316 Q HN 0.404 nan 8.270 nan 0.000 0.428 317 D N 0.175 120.562 120.400 -0.022 0.000 2.358 317 D HA 0.076 4.710 4.640 -0.010 0.000 0.244 317 D C -0.455 175.824 176.300 -0.035 0.000 1.163 317 D CA 0.001 53.990 54.000 -0.019 0.000 0.945 317 D CB 0.759 41.527 40.800 -0.054 0.000 1.152 317 D HN 0.036 nan 8.370 nan 0.000 0.451 318 D N 0.278 120.671 120.400 -0.013 0.000 2.232 318 D HA 0.267 4.901 4.640 -0.010 0.000 0.242 318 D C -0.480 175.638 176.300 -0.304 0.000 1.093 318 D CA -0.131 53.797 54.000 -0.121 0.000 0.845 318 D CB 0.868 41.698 40.800 0.049 0.000 1.124 318 D HN 0.159 nan 8.370 nan 0.000 0.467 319 c N 2.639 120.934 118.600 -0.507 0.000 2.493 319 c HA 0.590 5.154 4.570 -0.010 0.000 0.326 319 c C -0.728 173.007 174.090 -0.592 0.000 1.200 319 c CA -0.771 55.288 56.329 -0.450 0.000 1.739 319 c CB 0.211 42.589 42.510 -0.219 0.000 2.300 319 c HN 0.525 nan 8.230 nan 0.000 0.500 320 Y N 0.617 120.955 120.300 0.062 0.000 2.421 320 Y HA 0.466 5.010 4.550 -0.010 0.000 0.339 320 Y C 0.110 176.154 175.900 0.239 0.000 0.996 320 Y CA -0.658 57.540 58.100 0.164 0.000 1.046 320 Y CB 1.224 39.829 38.460 0.242 0.000 1.226 320 Y HN 0.528 nan 8.280 nan 0.000 0.445 321 K N 2.490 123.100 120.400 0.350 0.000 2.118 321 K HA 0.308 4.622 4.320 -0.010 0.000 0.267 321 K C -1.134 175.622 176.600 0.261 0.000 0.991 321 K CA -0.639 55.813 56.287 0.276 0.000 0.916 321 K CB 0.662 33.255 32.500 0.155 0.000 1.041 321 K HN 0.635 nan 8.250 nan 0.000 0.455 322 F N 3.359 123.207 119.950 -0.170 0.000 2.439 322 F HA 0.230 4.751 4.527 -0.009 0.000 0.356 322 F C 0.508 176.275 175.800 -0.055 0.000 1.161 322 F CA -0.600 57.226 58.000 -0.289 0.000 1.151 322 F CB 0.292 38.807 39.000 -0.807 0.000 1.222 322 F HN 0.643 nan 8.300 nan 0.000 0.558 323 A N 6.992 129.713 122.820 -0.165 0.000 2.291 323 A HA 0.242 4.556 4.320 -0.010 0.000 0.220 323 A C 0.541 177.947 177.584 -0.296 0.000 1.262 323 A CA 0.028 51.976 52.037 -0.149 0.000 0.867 323 A CB -1.157 17.836 19.000 -0.012 0.000 0.888 323 A HN 0.591 nan 8.150 nan 0.000 0.487 324 I N 1.642 121.774 120.570 -0.730 0.000 2.328 324 I HA 0.284 4.449 4.170 -0.010 0.000 0.287 324 I C 0.119 176.139 176.117 -0.161 0.000 1.012 324 I CA -0.244 60.737 61.300 -0.532 0.000 1.195 324 I CB 1.570 39.171 38.000 -0.665 0.000 1.350 324 I HN 0.273 nan 8.210 nan 0.000 0.464 325 S N 4.545 120.211 115.700 -0.056 0.000 2.671 325 S HA 0.540 5.004 4.470 -0.010 0.000 0.299 325 S C -0.726 173.593 174.600 -0.469 0.000 1.116 325 S CA -0.908 57.168 58.200 -0.206 0.000 0.912 325 S CB 1.959 65.055 63.200 -0.172 0.000 1.130 325 S HN 0.637 nan 8.310 nan 0.000 0.501 326 Q N 0.495 119.752 119.800 -0.905 0.000 2.260 326 Q HA 0.650 4.984 4.340 -0.010 0.000 0.242 326 Q C -0.556 175.252 176.000 -0.320 0.000 0.932 326 Q CA -0.444 54.927 55.803 -0.721 0.000 0.891 326 Q CB 1.220 29.434 28.738 -0.873 0.000 1.222 326 Q HN 0.742 nan 8.270 nan 0.000 0.453 327 S N 0.835 116.413 115.700 -0.203 0.000 2.599 327 S HA 0.518 4.982 4.470 -0.010 0.000 0.287 327 S C -0.611 173.899 174.600 -0.151 0.000 1.105 327 S CA -0.145 57.960 58.200 -0.158 0.000 0.899 327 S CB 1.719 64.833 63.200 -0.143 0.000 1.100 327 S HN 0.804 nan 8.310 nan 0.000 0.482 328 S N 0.435 116.043 115.700 -0.154 0.000 2.952 328 S HA 0.212 4.676 4.470 -0.010 0.000 0.251 328 S C 0.358 174.820 174.600 -0.230 0.000 1.021 328 S CA 0.316 58.413 58.200 -0.172 0.000 1.067 328 S CB -0.246 62.895 63.200 -0.100 0.000 1.002 328 S HN 0.924 nan 8.310 nan 0.000 0.574 329 T N -2.282 112.130 114.554 -0.237 0.000 3.275 329 T HA 0.640 4.984 4.350 -0.010 0.000 0.298 329 T C 0.860 175.382 174.700 -0.296 0.000 0.988 329 T CA 0.054 62.001 62.100 -0.256 0.000 0.936 329 T CB 0.254 69.008 68.868 -0.191 0.000 1.159 329 T HN 1.482 nan 8.240 nan 0.000 0.519 330 G N 1.018 109.630 108.800 -0.314 0.000 2.525 330 G HA2 0.046 4.000 3.960 -0.010 0.000 0.685 330 G HA3 0.046 4.000 3.960 -0.010 0.000 0.685 330 G C -0.516 174.287 174.900 -0.162 0.000 1.290 330 G CA -0.695 44.252 45.100 -0.257 0.000 0.915 330 G HN 0.404 nan 8.290 nan 0.000 0.548 331 T N 0.078 114.572 114.554 -0.100 0.000 2.916 331 T HA 0.448 4.792 4.350 -0.010 0.000 0.303 331 T C 0.456 175.111 174.700 -0.075 0.000 1.025 331 T CA 0.351 62.413 62.100 -0.062 0.000 1.142 331 T CB 1.095 69.949 68.868 -0.024 0.000 0.947 331 T HN 1.195 nan 8.240 nan 0.000 0.544 332 V N 5.289 125.167 119.914 -0.061 0.000 2.409 332 V HA 0.305 4.419 4.120 -0.010 0.000 0.290 332 V C 0.029 176.120 176.094 -0.005 0.000 1.017 332 V CA -0.687 61.587 62.300 -0.043 0.000 0.841 332 V CB 1.331 33.120 31.823 -0.056 0.000 1.003 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.571 124.189 119.600 0.029 0.000 2.725 333 M HA 0.394 4.868 4.480 -0.010 0.000 0.322 333 M C 0.965 177.318 176.300 0.089 0.000 1.393 333 M CA 0.156 55.492 55.300 0.060 0.000 1.452 333 M CB 0.483 33.135 32.600 0.087 0.000 1.242 333 M HN 0.801 nan 8.290 nan 0.000 0.487 334 G N 0.852 109.690 108.800 0.065 0.000 2.574 334 G HA2 0.520 4.474 3.960 -0.010 0.000 0.248 334 G HA3 0.520 4.474 3.960 -0.010 0.000 0.248 334 G C 0.845 175.793 174.900 0.081 0.000 1.422 334 G CA -0.030 45.112 45.100 0.069 0.000 1.051 334 G HN 0.661 nan 8.290 nan 0.000 0.560 335 A N -1.392 121.476 122.820 0.081 0.000 2.070 335 A HA 0.056 4.370 4.320 -0.010 0.000 0.220 335 A C 2.443 180.072 177.584 0.075 0.000 1.159 335 A CA 1.666 53.756 52.037 0.088 0.000 0.656 335 A CB -0.551 18.551 19.000 0.170 0.000 0.800 335 A HN 0.427 nan 8.150 nan 0.000 0.453 336 V N 0.367 120.323 119.914 0.069 0.000 2.332 336 V HA -0.264 3.850 4.120 -0.010 0.000 0.248 336 V C 2.381 178.514 176.094 0.065 0.000 1.055 336 V CA 1.903 64.240 62.300 0.062 0.000 1.038 336 V CB -0.524 31.332 31.823 0.056 0.000 0.651 336 V HN 0.550 nan 8.190 nan 0.000 0.450 337 I N -0.772 119.859 120.570 0.101 0.000 2.270 337 I HA -0.129 4.035 4.170 -0.010 0.000 0.239 337 I C 2.377 178.634 176.117 0.233 0.000 1.080 337 I CA 1.629 63.044 61.300 0.193 0.000 1.383 337 I CB -0.975 37.151 38.000 0.210 0.000 1.097 337 I HN 0.285 nan 8.210 nan 0.000 0.420 338 M N 0.290 120.004 119.600 0.191 0.000 2.446 338 M HA -0.170 4.304 4.480 -0.010 0.000 0.263 338 M C 1.892 178.201 176.300 0.016 0.000 1.066 338 M CA 1.374 56.774 55.300 0.166 0.000 1.087 338 M CB -0.463 32.190 32.600 0.088 0.000 1.406 338 M HN 0.227 nan 8.290 nan 0.000 0.459 339 E N 0.384 120.552 120.200 -0.053 0.000 2.107 339 E HA -0.094 4.251 4.350 -0.010 0.000 0.191 339 E C 2.192 178.656 176.600 -0.227 0.000 0.982 339 E CA 0.981 57.316 56.400 -0.108 0.000 0.809 339 E CB -0.250 29.425 29.700 -0.042 0.000 0.756 339 E HN 0.625 nan 8.360 nan 0.000 0.459 340 G N 0.234 108.752 108.800 -0.471 0.000 2.501 340 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.220 340 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.220 340 G C 0.221 174.571 174.900 -0.917 0.000 1.114 340 G CA 0.651 45.197 45.100 -0.922 0.000 0.757 340 G HN 0.074 nan 8.290 nan 0.000 0.559 341 F N -3.266 116.718 119.950 0.056 0.000 2.613 341 F HA 0.443 4.964 4.527 -0.010 0.000 0.310 341 F C -0.840 174.999 175.800 0.064 0.000 1.085 341 F CA -1.720 56.323 58.000 0.072 0.000 0.945 341 F CB 1.387 40.483 39.000 0.160 0.000 1.298 341 F HN -0.126 nan 8.300 nan 0.000 0.455 342 Y N 2.289 122.644 120.300 0.091 0.000 2.359 342 Y HA 0.590 5.135 4.550 -0.008 0.000 0.334 342 Y C -0.759 174.990 175.900 -0.253 0.000 1.058 342 Y CA -1.154 56.904 58.100 -0.069 0.000 1.244 342 Y CB 0.912 39.333 38.460 -0.064 0.000 1.187 342 Y HN 0.293 nan 8.280 nan 0.000 0.510 343 V N 7.594 127.153 119.914 -0.592 0.000 2.380 343 V HA 0.274 4.388 4.120 -0.010 0.000 0.286 343 V C -0.764 174.707 176.094 -1.039 0.000 1.015 343 V CA -1.050 60.699 62.300 -0.917 0.000 0.834 343 V CB 1.096 32.455 31.823 -0.773 0.000 1.009 343 V HN 0.564 nan 8.190 nan 0.000 0.428 344 V N 4.762 124.015 119.914 -1.103 0.000 2.461 344 V HA 0.395 4.509 4.120 -0.010 0.000 0.275 344 V C -0.211 175.334 176.094 -0.915 0.000 1.047 344 V CA -0.210 61.583 62.300 -0.844 0.000 0.955 344 V CB 0.778 32.232 31.823 -0.616 0.000 0.988 344 V HN 0.688 nan 8.190 nan 0.000 0.471 345 F N 2.455 121.921 119.950 -0.808 0.000 2.467 345 F HA 0.272 4.792 4.527 -0.011 0.000 0.349 345 F C 0.914 176.393 175.800 -0.535 0.000 1.182 345 F CA -0.521 56.950 58.000 -0.882 0.000 1.279 345 F CB 0.338 38.293 39.000 -1.743 0.000 1.626 345 F HN 0.461 nan 8.300 nan 0.000 0.596 346 D N 2.399 122.700 120.400 -0.165 0.000 2.597 346 D HA 0.024 4.658 4.640 -0.010 0.000 0.228 346 D C 1.592 177.932 176.300 0.067 0.000 1.120 346 D CA 0.261 54.242 54.000 -0.031 0.000 1.083 346 D CB 0.114 40.913 40.800 -0.002 0.000 1.116 346 D HN 0.425 nan 8.370 nan 0.000 0.487 347 R N 1.099 121.669 120.500 0.117 0.000 2.139 347 R HA -0.186 4.148 4.340 -0.010 0.000 0.243 347 R C 2.045 178.468 176.300 0.205 0.000 1.145 347 R CA 1.397 57.653 56.100 0.261 0.000 0.976 347 R CB 0.004 30.485 30.300 0.301 0.000 0.866 347 R HN 0.344 nan 8.270 nan 0.000 0.449 348 A N 1.184 124.087 122.820 0.139 0.000 1.841 348 A HA -0.154 4.160 4.320 -0.010 0.000 0.216 348 A C 1.743 179.362 177.584 0.058 0.000 1.199 348 A CA 1.293 53.386 52.037 0.095 0.000 0.621 348 A CB -0.261 18.778 19.000 0.064 0.000 0.835 348 A HN 0.200 nan 8.150 nan 0.000 0.445 349 R N -0.848 119.665 120.500 0.021 0.000 2.568 349 R HA 0.218 4.552 4.340 -0.010 0.000 0.288 349 R C -0.422 175.883 176.300 0.009 0.000 1.077 349 R CA -0.035 56.056 56.100 -0.016 0.000 1.102 349 R CB -0.099 30.146 30.300 -0.091 0.000 1.278 349 R HN 0.486 nan 8.270 nan 0.000 0.560 350 K N 1.252 121.692 120.400 0.066 0.000 3.078 350 K HA -0.266 4.048 4.320 -0.010 0.000 0.261 350 K C -0.445 176.222 176.600 0.111 0.000 0.947 350 K CA 1.083 57.431 56.287 0.102 0.000 0.702 350 K CB -0.973 31.564 32.500 0.061 0.000 1.318 350 K HN 0.449 nan 8.250 nan 0.000 0.473 351 R N -0.646 119.915 120.500 0.101 0.000 2.888 351 R HA 0.737 5.071 4.340 -0.010 0.000 0.264 351 R C -0.697 175.673 176.300 0.117 0.000 1.045 351 R CA -1.114 55.065 56.100 0.132 0.000 0.962 351 R CB 1.342 31.701 30.300 0.098 0.000 1.210 351 R HN 0.030 nan 8.270 nan 0.000 0.479 352 I N 0.757 121.398 120.570 0.119 0.000 2.447 352 I HA 0.370 4.534 4.170 -0.010 0.000 0.287 352 I C 0.101 176.099 176.117 -0.198 0.000 1.023 352 I CA -0.668 60.528 61.300 -0.173 0.000 1.083 352 I CB 2.256 40.094 38.000 -0.270 0.000 1.245 352 I HN 0.871 nan 8.210 nan 0.000 0.434 353 G N 5.079 113.515 108.800 -0.606 0.000 2.451 353 G HA2 0.672 4.626 3.960 -0.010 0.000 0.303 353 G HA3 0.672 4.626 3.960 -0.010 0.000 0.303 353 G C -1.241 173.118 174.900 -0.902 0.000 1.166 353 G CA -0.135 44.340 45.100 -1.043 0.000 0.884 353 G HN 0.351 nan 8.290 nan 0.000 0.514 354 F N 0.088 119.681 119.950 -0.596 0.000 2.557 354 F HA 0.656 5.176 4.527 -0.010 0.000 0.316 354 F C 0.278 175.877 175.800 -0.336 0.000 1.141 354 F CA -0.482 57.280 58.000 -0.398 0.000 0.922 354 F CB 2.635 41.472 39.000 -0.272 0.000 1.194 354 F HN 0.736 nan 8.300 nan 0.000 0.443 355 A N 1.761 124.543 122.820 -0.064 0.000 2.539 355 A HA 0.759 5.073 4.320 -0.010 0.000 0.296 355 A C -0.902 176.832 177.584 0.250 0.000 1.073 355 A CA -0.899 51.161 52.037 0.037 0.000 0.700 355 A CB 1.376 20.274 19.000 -0.171 0.000 1.296 355 A HN 1.050 nan 8.150 nan 0.000 0.405 356 V N 0.600 120.677 119.914 0.271 0.000 2.673 356 V HA 0.502 4.616 4.120 -0.010 0.000 0.303 356 V C 0.613 176.758 176.094 0.085 0.000 1.046 356 V CA 0.506 62.947 62.300 0.234 0.000 1.126 356 V CB 0.780 32.643 31.823 0.067 0.000 0.934 356 V HN 1.221 nan 8.190 nan 0.000 0.487 357 S N 3.645 119.337 115.700 -0.013 0.000 2.617 357 S HA 0.627 5.091 4.470 -0.010 0.000 0.269 357 S C 1.353 175.844 174.600 -0.182 0.000 1.292 357 S CA -0.056 58.127 58.200 -0.028 0.000 1.010 357 S CB 1.288 64.486 63.200 -0.002 0.000 0.944 357 S HN 1.574 nan 8.310 nan 0.000 0.536 358 A N 1.983 124.751 122.820 -0.086 0.000 1.858 358 A HA -0.028 4.287 4.320 -0.010 0.000 0.216 358 A C 1.502 179.159 177.584 0.121 0.000 1.190 358 A CA 1.373 53.391 52.037 -0.032 0.000 0.617 358 A CB -1.466 17.506 19.000 -0.047 0.000 0.827 358 A HN 1.248 nan 8.150 nan 0.000 0.443 359 c N 0.656 119.298 118.600 0.069 0.000 2.252 359 c HA 0.689 5.253 4.570 -0.010 0.000 0.342 359 c C -0.078 174.065 174.090 0.088 0.000 1.110 359 c CA -0.567 55.809 56.329 0.078 0.000 1.581 359 c CB -2.508 40.016 42.510 0.024 0.000 2.087 359 c HN 0.676 nan 8.230 nan 0.000 0.500 360 H N 0.088 119.044 119.070 -0.190 0.000 2.974 360 H HA 0.613 5.164 4.556 -0.010 0.000 0.366 360 H C -0.662 174.450 175.328 -0.361 0.000 1.155 360 H CA -1.169 54.722 56.048 -0.262 0.000 1.186 360 H CB 1.101 30.704 29.762 -0.265 0.000 1.799 360 H HN 0.525 nan 8.280 nan 0.000 0.541 361 V N 0.635 120.341 119.914 -0.346 0.000 2.390 361 V HA 0.122 4.237 4.120 -0.010 0.000 0.260 361 V C -0.125 175.701 176.094 -0.447 0.000 1.043 361 V CA -0.420 61.665 62.300 -0.359 0.000 1.047 361 V CB -1.365 30.290 31.823 -0.280 0.000 1.066 361 V HN 0.785 nan 8.190 nan 0.000 0.481 362 H N 2.969 121.815 119.070 -0.374 0.000 3.145 362 H HA 0.294 4.844 4.556 -0.009 0.000 0.288 362 H C -0.017 175.142 175.328 -0.282 0.000 0.969 362 H CA 0.851 56.705 56.048 -0.325 0.000 1.444 362 H CB 0.215 29.808 29.762 -0.281 0.000 1.500 362 H HN 0.894 nan 8.280 nan 0.000 0.552 363 D N 1.843 122.145 120.400 -0.162 0.000 2.217 363 D HA 0.035 4.669 4.640 -0.010 0.000 0.243 363 D C 0.959 177.172 176.300 -0.145 0.000 1.054 363 D CA -0.679 53.214 54.000 -0.178 0.000 0.838 363 D CB 0.913 41.612 40.800 -0.168 0.000 1.162 363 D HN 0.743 nan 8.370 nan 0.000 0.472 364 E N 2.428 122.464 120.200 -0.272 0.000 2.268 364 E HA -0.148 4.196 4.350 -0.010 0.000 0.195 364 E C 0.651 176.997 176.600 -0.424 0.000 0.995 364 E CA 1.038 57.178 56.400 -0.432 0.000 0.836 364 E CB -0.151 29.147 29.700 -0.669 0.000 0.763 364 E HN 0.533 nan 8.360 nan 0.000 0.491 365 F N 0.382 120.341 119.950 0.016 0.000 2.653 365 F HA 0.349 4.870 4.527 -0.010 0.000 0.288 365 F C 1.230 177.047 175.800 0.028 0.000 1.121 365 F CA -0.506 57.509 58.000 0.025 0.000 1.384 365 F CB 0.628 39.647 39.000 0.032 0.000 1.115 365 F HN -0.266 nan 8.300 nan 0.000 0.599 366 R N -0.339 120.259 120.500 0.163 0.000 2.807 366 R HA 0.601 4.935 4.340 -0.010 0.000 0.276 366 R C -1.153 175.179 176.300 0.053 0.000 0.979 366 R CA -0.600 55.565 56.100 0.107 0.000 0.928 366 R CB 2.111 32.475 30.300 0.108 0.000 1.191 366 R HN -0.194 nan 8.270 nan 0.000 0.471 367 T N 0.420 115.011 114.554 0.063 0.000 2.928 367 T HA 0.441 4.786 4.350 -0.010 0.000 0.296 367 T C -0.310 174.435 174.700 0.074 0.000 1.000 367 T CA -0.862 61.277 62.100 0.064 0.000 0.989 367 T CB 1.810 70.736 68.868 0.095 0.000 1.005 367 T HN 0.723 nan 8.240 nan 0.000 0.442 368 A N 2.396 125.254 122.820 0.064 0.000 2.587 368 A HA 0.557 4.871 4.320 -0.010 0.000 0.235 368 A C 0.552 178.237 177.584 0.169 0.000 1.044 368 A CA 0.006 52.101 52.037 0.096 0.000 0.754 368 A CB -0.381 18.609 19.000 -0.016 0.000 0.968 368 A HN 1.371 nan 8.150 nan 0.000 0.509 369 A N 1.857 124.809 122.820 0.219 0.000 2.515 369 A HA 0.643 4.957 4.320 -0.010 0.000 0.298 369 A C -0.947 176.697 177.584 0.101 0.000 1.059 369 A CA -0.457 51.672 52.037 0.153 0.000 0.698 369 A CB 1.627 20.673 19.000 0.077 0.000 1.289 369 A HN 1.364 nan 8.150 nan 0.000 0.404 370 V N 2.058 122.010 119.914 0.063 0.000 2.326 370 V HA 0.463 4.578 4.120 -0.010 0.000 0.281 370 V C -0.288 175.752 176.094 -0.090 0.000 1.015 370 V CA -0.251 62.021 62.300 -0.045 0.000 0.823 370 V CB 0.706 32.539 31.823 0.018 0.000 1.009 370 V HN 0.924 nan 8.190 nan 0.000 0.436 371 E N 2.474 122.552 120.200 -0.202 0.000 2.256 371 E HA 0.862 5.206 4.350 -0.010 0.000 0.267 371 E C 0.044 176.441 176.600 -0.339 0.000 0.892 371 E CA -0.629 55.676 56.400 -0.159 0.000 0.775 371 E CB 2.738 32.468 29.700 0.050 0.000 1.207 371 E HN 0.876 nan 8.360 nan 0.000 0.420 372 G N 1.864 110.418 108.800 -0.410 0.000 2.368 372 G HA2 0.371 4.325 3.960 -0.010 0.000 0.293 372 G HA3 0.371 4.325 3.960 -0.010 0.000 0.293 372 G C -2.977 171.793 174.900 -0.216 0.000 1.467 372 G CA -0.809 43.885 45.100 -0.677 0.000 0.804 372 G HN 0.369 nan 8.290 nan 0.000 0.535 373 P HA 0.832 nan 4.420 nan 0.000 0.284 373 P C -1.485 175.686 177.300 -0.216 0.000 1.287 373 P CA -0.691 62.373 63.100 -0.060 0.000 0.824 373 P CB 1.267 33.109 31.700 0.236 0.000 1.180 374 F N -1.528 118.437 119.950 0.024 0.000 2.578 374 F HA 0.345 4.866 4.527 -0.010 0.000 0.311 374 F C -0.077 175.751 175.800 0.047 0.000 1.094 374 F CA -1.011 57.015 58.000 0.043 0.000 0.923 374 F CB 2.118 41.168 39.000 0.083 0.000 1.230 374 F HN 0.005 nan 8.300 nan 0.000 0.450 375 V N 3.043 123.068 119.914 0.185 0.000 2.607 375 V HA 0.786 4.900 4.120 -0.010 0.000 0.289 375 V C -0.311 175.835 176.094 0.088 0.000 1.053 375 V CA 0.240 62.608 62.300 0.114 0.000 0.996 375 V CB 1.366 33.229 31.823 0.067 0.000 0.995 375 V HN 0.947 nan 8.190 nan 0.000 0.476 383 G N -0.638 108.225 108.800 0.106 0.000 2.661 383 G HA2 0.342 4.296 3.960 -0.010 0.000 0.272 383 G HA3 0.342 4.296 3.960 -0.010 0.000 0.272 383 G C -1.033 173.997 174.900 0.216 0.000 1.296 383 G CA 0.626 45.812 45.100 0.143 0.000 0.998 383 G HN 0.705 nan 8.290 nan 0.000 0.553 384 Y N 0.360 120.708 120.300 0.079 0.000 2.274 384 Y HA 0.324 4.867 4.550 -0.011 0.000 0.323 384 Y C -0.527 175.421 175.900 0.080 0.000 1.171 384 Y CA -1.031 57.120 58.100 0.086 0.000 1.163 384 Y CB 0.636 39.180 38.460 0.140 0.000 1.183 384 Y HN 0.541 nan 8.280 nan 0.000 0.424 385 N N 0.000 118.530 118.700 -0.284 0.000 1.763 385 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 385 N CA 0.000 52.916 53.050 -0.224 0.000 0.885 385 N CB 0.000 38.411 38.487 -0.127 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667