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 1fkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.659 176.600 0.099 0.000 1.382 1 E CA 0.000 56.448 56.400 0.080 0.000 0.976 1 E CB 0.000 29.749 29.700 0.082 0.000 0.812 2 M N 1.136 120.782 119.600 0.077 0.000 2.465 2 M HA 0.204 4.599 4.480 -0.142 0.000 0.249 2 M C 0.524 176.851 176.300 0.044 0.000 1.130 2 M CA 0.154 55.502 55.300 0.081 0.000 1.067 2 M CB 1.190 33.845 32.600 0.091 0.000 1.394 2 M HN -0.190 nan 8.290 nan 0.000 0.483 3 V N 2.694 122.620 119.914 0.020 0.000 2.673 3 V HA -0.081 3.954 4.120 -0.142 0.000 0.303 3 V C 0.222 176.295 176.094 -0.036 0.000 1.046 3 V CA 0.606 62.900 62.300 -0.010 0.000 1.126 3 V CB 0.324 32.133 31.823 -0.023 0.000 0.934 3 V HN 0.533 nan 8.190 nan 0.000 0.487 4 D N 2.854 123.227 120.400 -0.045 0.000 2.870 4 D HA -0.164 4.391 4.640 -0.142 0.000 0.228 4 D C 0.815 177.061 176.300 -0.090 0.000 1.147 4 D CA 1.223 55.184 54.000 -0.065 0.000 0.757 4 D CB -1.031 39.726 40.800 -0.073 0.000 1.091 4 D HN 0.925 nan 8.370 nan 0.000 0.429 5 N N 0.029 118.693 118.700 -0.060 0.000 2.322 5 N HA 0.019 4.674 4.740 -0.142 0.000 0.194 5 N C 0.358 175.840 175.510 -0.047 0.000 1.126 5 N CA 0.123 53.140 53.050 -0.055 0.000 0.845 5 N CB 0.205 38.717 38.487 0.041 0.000 0.976 5 N HN 0.345 nan 8.380 nan 0.000 0.475 6 L N -0.229 120.953 121.223 -0.068 0.000 2.319 6 L HA 0.593 4.848 4.340 -0.142 0.000 0.267 6 L C 0.249 177.018 176.870 -0.169 0.000 1.011 6 L CA -0.943 53.835 54.840 -0.103 0.000 0.818 6 L CB 1.823 43.864 42.059 -0.031 0.000 1.316 6 L HN -0.093 nan 8.230 nan 0.000 0.432 7 R N -0.051 120.207 120.500 -0.402 0.000 2.799 7 R HA 0.825 5.080 4.340 -0.142 0.000 0.270 7 R C -0.590 175.372 176.300 -0.563 0.000 1.010 7 R CA -0.501 55.319 56.100 -0.468 0.000 0.916 7 R CB 2.390 32.331 30.300 -0.598 0.000 1.228 7 R HN 0.876 nan 8.270 nan 0.000 0.469 8 G N 0.913 109.505 108.800 -0.346 0.000 2.298 8 G HA2 0.035 3.910 3.960 -0.142 0.000 0.309 8 G HA3 0.035 3.910 3.960 -0.142 0.000 0.309 8 G C -1.832 172.664 174.900 -0.674 0.000 1.279 8 G CA -0.534 44.329 45.100 -0.395 0.000 1.042 8 G HN 0.677 nan 8.290 nan 0.000 0.480 9 K N -2.316 117.548 120.400 -0.893 0.000 2.607 9 K HA 0.668 4.903 4.320 -0.142 0.000 0.287 9 K C 1.183 177.484 176.600 -0.498 0.000 0.996 9 K CA 0.063 55.965 56.287 -0.642 0.000 0.876 9 K CB 1.142 33.498 32.500 -0.240 0.000 1.496 9 K HN 1.336 nan 8.250 nan 0.000 0.415 10 S N -0.034 115.603 115.700 -0.104 0.000 2.383 10 S HA -0.152 4.233 4.470 -0.142 0.000 0.229 10 S C 1.852 176.462 174.600 0.017 0.000 1.030 10 S CA 1.443 59.685 58.200 0.070 0.000 1.002 10 S CB -0.870 62.411 63.200 0.134 0.000 0.829 10 S HN 0.820 nan 8.310 nan 0.000 0.467 11 G N 0.502 109.295 108.800 -0.013 0.000 2.484 11 G HA2 0.020 3.895 3.960 -0.142 0.000 0.218 11 G HA3 0.020 3.895 3.960 -0.142 0.000 0.218 11 G C 1.360 176.268 174.900 0.013 0.000 1.130 11 G CA 0.446 45.548 45.100 0.003 0.000 0.784 11 G HN 0.664 nan 8.290 nan 0.000 0.543 12 Q N -0.851 118.952 119.800 0.005 0.000 2.164 12 Q HA 0.384 4.639 4.340 -0.142 0.000 0.226 12 Q C 0.705 176.832 176.000 0.211 0.000 0.813 12 Q CA 0.122 55.989 55.803 0.107 0.000 0.978 12 Q CB 1.838 30.624 28.738 0.081 0.000 1.149 12 Q HN 0.426 nan 8.270 nan 0.000 0.489 13 G N 0.881 109.687 108.800 0.010 0.000 2.690 13 G HA2 -0.230 3.645 3.960 -0.142 0.000 0.686 13 G HA3 -0.230 3.645 3.960 -0.142 0.000 0.686 13 G C -1.370 173.437 174.900 -0.154 0.000 1.277 13 G CA -0.955 44.116 45.100 -0.049 0.000 0.799 13 G HN 0.133 nan 8.290 nan 0.000 0.613 14 Y N 0.308 120.589 120.300 -0.032 0.000 2.341 14 Y HA 0.673 5.137 4.550 -0.144 0.000 0.337 14 Y C 0.685 176.560 175.900 -0.042 0.000 1.014 14 Y CA -0.246 57.822 58.100 -0.053 0.000 1.111 14 Y CB 1.812 40.223 38.460 -0.082 0.000 1.194 14 Y HN 0.804 nan 8.280 nan 0.000 0.462 15 Y N 0.418 120.753 120.300 0.058 0.000 2.570 15 Y HA 0.837 5.301 4.550 -0.143 0.000 0.345 15 Y C -1.670 174.255 175.900 0.040 0.000 1.014 15 Y CA -1.716 56.385 58.100 0.001 0.000 1.063 15 Y CB 1.031 39.515 38.460 0.041 0.000 1.272 15 Y HN 0.405 nan 8.280 nan 0.000 0.477 16 V N 1.719 121.753 119.914 0.199 0.000 2.769 16 V HA 0.391 4.426 4.120 -0.142 0.000 0.312 16 V C -0.688 175.520 176.094 0.189 0.000 1.061 16 V CA -0.855 61.519 62.300 0.122 0.000 0.931 16 V CB 1.764 33.602 31.823 0.026 0.000 1.010 16 V HN 0.992 nan 8.190 nan 0.000 0.433 17 E N 5.216 125.526 120.200 0.184 0.000 2.338 17 E HA 0.450 4.715 4.350 -0.142 0.000 0.272 17 E C -0.795 175.852 176.600 0.078 0.000 1.029 17 E CA -0.142 56.356 56.400 0.163 0.000 0.872 17 E CB 0.819 30.630 29.700 0.185 0.000 1.015 17 E HN 0.684 nan 8.360 nan 0.000 0.417 18 M N 1.996 121.631 119.600 0.057 0.000 2.631 18 M HA 0.327 4.722 4.480 -0.142 0.000 0.288 18 M C -0.832 175.484 176.300 0.028 0.000 1.260 18 M CA -0.923 54.385 55.300 0.013 0.000 0.842 18 M CB 2.554 35.144 32.600 -0.017 0.000 1.743 18 M HN 0.568 nan 8.290 nan 0.000 0.461 19 T N -0.340 114.226 114.554 0.019 0.000 2.876 19 T HA 0.821 5.086 4.350 -0.142 0.000 0.289 19 T C -0.700 174.019 174.700 0.032 0.000 1.014 19 T CA -0.818 61.295 62.100 0.023 0.000 0.986 19 T CB 1.583 70.461 68.868 0.017 0.000 1.021 19 T HN 0.682 nan 8.240 nan 0.000 0.458 20 V N -1.147 118.772 119.914 0.009 0.000 2.789 20 V HA 0.994 5.029 4.120 -0.142 0.000 0.311 20 V C 0.368 176.492 176.094 0.051 0.000 1.073 20 V CA 0.128 62.418 62.300 -0.017 0.000 0.921 20 V CB 0.673 32.338 31.823 -0.264 0.000 1.009 20 V HN 2.026 nan 8.190 nan 0.000 0.426 21 G N 3.037 111.904 108.800 0.112 0.000 2.756 21 G HA2 0.160 4.035 3.960 -0.142 0.000 0.678 21 G HA3 0.160 4.035 3.960 -0.142 0.000 0.678 21 G C -0.439 174.530 174.900 0.116 0.000 1.349 21 G CA -0.314 44.892 45.100 0.175 0.000 0.847 21 G HN 1.827 nan 8.290 nan 0.000 0.548 22 S N 2.459 118.226 115.700 0.112 0.000 2.707 22 S HA 0.703 5.088 4.470 -0.142 0.000 0.303 22 S C -2.117 172.521 174.600 0.064 0.000 1.132 22 S CA -0.585 57.661 58.200 0.075 0.000 1.046 22 S CB 2.711 65.952 63.200 0.068 0.000 1.004 22 S HN 0.814 nan 8.310 nan 0.000 0.483 23 P HA 0.277 nan 4.420 nan 0.000 0.272 23 P C -2.933 174.395 177.300 0.047 0.000 1.240 23 P CA -1.588 61.535 63.100 0.038 0.000 0.791 23 P CB -0.822 30.892 31.700 0.024 0.000 0.978 24 P HA 0.092 nan 4.420 nan 0.000 0.263 24 P C -0.529 176.792 177.300 0.035 0.000 1.195 24 P CA 0.661 63.784 63.100 0.038 0.000 0.762 24 P CB 0.093 31.807 31.700 0.023 0.000 0.799 25 Q N 1.565 121.392 119.800 0.045 0.000 2.325 25 Q HA 0.311 4.566 4.340 -0.142 0.000 0.262 25 Q C -0.312 175.702 176.000 0.023 0.000 0.968 25 Q CA -0.469 55.356 55.803 0.037 0.000 0.877 25 Q CB 1.106 29.890 28.738 0.077 0.000 1.253 25 Q HN 0.353 nan 8.270 nan 0.000 0.448 26 T N 3.912 118.476 114.554 0.016 0.000 2.832 26 T HA 0.474 4.739 4.350 -0.142 0.000 0.296 26 T C -0.221 174.495 174.700 0.026 0.000 0.968 26 T CA -0.137 61.977 62.100 0.023 0.000 1.107 26 T CB 0.222 69.106 68.868 0.026 0.000 0.916 26 T HN 0.331 nan 8.240 nan 0.000 0.517 27 L N 3.337 124.583 121.223 0.039 0.000 2.434 27 L HA 0.463 4.718 4.340 -0.142 0.000 0.260 27 L C -0.120 176.796 176.870 0.076 0.000 0.983 27 L CA -1.032 53.835 54.840 0.046 0.000 0.820 27 L CB 2.232 44.312 42.059 0.036 0.000 1.361 27 L HN 0.548 nan 8.230 nan 0.000 0.410 28 N N 2.543 121.283 118.700 0.066 0.000 2.434 28 N HA 0.516 5.171 4.740 -0.142 0.000 0.272 28 N C -1.162 174.423 175.510 0.126 0.000 1.040 28 N CA -0.542 52.560 53.050 0.086 0.000 0.956 28 N CB 1.283 39.670 38.487 -0.167 0.000 1.108 28 N HN 0.254 nan 8.380 nan 0.000 0.481 29 I N 3.091 123.764 120.570 0.172 0.000 2.418 29 I HA 0.224 4.309 4.170 -0.142 0.000 0.287 29 I C 0.038 176.179 176.117 0.040 0.000 1.008 29 I CA -0.696 60.678 61.300 0.124 0.000 1.104 29 I CB 1.421 39.494 38.000 0.122 0.000 1.264 29 I HN 0.481 nan 8.210 nan 0.000 0.438 30 L N 6.935 128.039 121.223 -0.198 0.000 2.453 30 L HA 0.186 4.441 4.340 -0.142 0.000 0.272 30 L C -0.294 176.428 176.870 -0.246 0.000 1.182 30 L CA -0.005 54.580 54.840 -0.426 0.000 0.858 30 L CB 0.843 42.175 42.059 -1.212 0.000 1.120 30 L HN 0.327 nan 8.230 nan 0.000 0.474 31 V N 4.667 124.480 119.914 -0.168 0.000 2.368 31 V HA 0.171 4.206 4.120 -0.142 0.000 0.266 31 V C -0.411 175.592 176.094 -0.151 0.000 1.045 31 V CA -0.194 62.012 62.300 -0.157 0.000 0.899 31 V CB 1.037 32.782 31.823 -0.130 0.000 1.006 31 V HN 0.710 nan 8.190 nan 0.000 0.470 32 D N 3.125 123.440 120.400 -0.141 0.000 2.446 32 D HA 0.246 4.801 4.640 -0.142 0.000 0.251 32 D C 1.224 177.504 176.300 -0.034 0.000 1.137 32 D CA -0.179 53.774 54.000 -0.079 0.000 0.890 32 D CB 1.503 42.267 40.800 -0.060 0.000 1.071 32 D HN 0.594 nan 8.370 nan 0.000 0.528 33 T N -0.363 114.177 114.554 -0.024 0.000 3.160 33 T HA 0.077 4.342 4.350 -0.142 0.000 0.257 33 T C 1.695 176.530 174.700 0.224 0.000 1.147 33 T CA 0.352 62.496 62.100 0.073 0.000 1.064 33 T CB 0.191 69.020 68.868 -0.065 0.000 0.949 33 T HN 0.294 nan 8.240 nan 0.000 0.526 34 G N 0.977 109.880 108.800 0.172 0.000 2.985 34 G HA2 0.362 4.237 3.960 -0.142 0.000 0.209 34 G HA3 0.362 4.237 3.960 -0.142 0.000 0.209 34 G C 0.524 175.556 174.900 0.220 0.000 1.165 34 G CA 0.224 45.465 45.100 0.234 0.000 0.776 34 G HN 0.763 nan 8.290 nan 0.000 0.541 35 S N -1.978 113.814 115.700 0.153 0.000 2.806 35 S HA 0.677 5.062 4.470 -0.142 0.000 0.306 35 S C 0.067 174.707 174.600 0.067 0.000 1.167 35 S CA -0.182 58.095 58.200 0.128 0.000 0.847 35 S CB 1.890 65.284 63.200 0.323 0.000 1.216 35 S HN -0.083 nan 8.310 nan 0.000 0.532 36 S N 0.020 115.760 115.700 0.067 0.000 2.893 36 S HA 0.382 4.767 4.470 -0.142 0.000 0.258 36 S C -0.624 174.060 174.600 0.141 0.000 1.034 36 S CA -0.439 57.803 58.200 0.069 0.000 1.167 36 S CB -0.307 62.904 63.200 0.017 0.000 1.137 36 S HN 0.678 nan 8.310 nan 0.000 0.650 37 N N 1.241 120.062 118.700 0.202 0.000 2.443 37 N HA 0.485 5.140 4.740 -0.142 0.000 0.295 37 N C -1.285 174.440 175.510 0.357 0.000 1.076 37 N CA -0.422 52.795 53.050 0.279 0.000 0.919 37 N CB 1.051 39.740 38.487 0.337 0.000 1.176 37 N HN 0.282 nan 8.380 nan 0.000 0.487 38 F N 1.897 121.935 119.950 0.146 0.000 2.391 38 F HA 0.697 5.139 4.527 -0.143 0.000 0.359 38 F C -0.450 175.370 175.800 0.033 0.000 1.122 38 F CA -0.610 57.430 58.000 0.067 0.000 1.120 38 F CB 0.409 39.445 39.000 0.059 0.000 1.142 38 F HN 0.472 nan 8.300 nan 0.000 0.483 39 A N 5.535 128.187 122.820 -0.280 0.000 2.515 39 A HA 0.763 4.998 4.320 -0.142 0.000 0.298 39 A C -1.537 175.753 177.584 -0.488 0.000 1.059 39 A CA -0.527 51.187 52.037 -0.538 0.000 0.698 39 A CB 1.765 20.266 19.000 -0.832 0.000 1.289 39 A HN 1.040 nan 8.150 nan 0.000 0.404 40 V N -0.805 118.851 119.914 -0.429 0.000 2.841 40 V HA 0.907 4.942 4.120 -0.142 0.000 0.310 40 V C 0.384 176.475 176.094 -0.005 0.000 1.090 40 V CA -0.262 61.937 62.300 -0.169 0.000 0.930 40 V CB 1.196 32.864 31.823 -0.259 0.000 1.014 40 V HN 1.829 nan 8.190 nan 0.000 0.425 41 G N 1.686 110.590 108.800 0.173 0.000 2.353 41 G HA2 0.507 4.382 3.960 -0.142 0.000 0.239 41 G HA3 0.507 4.382 3.960 -0.142 0.000 0.239 41 G C 0.537 175.504 174.900 0.111 0.000 1.295 41 G CA 0.193 45.372 45.100 0.131 0.000 0.884 41 G HN 2.006 nan 8.290 nan 0.000 0.537 42 A N 1.255 124.097 122.820 0.037 0.000 2.605 42 A HA 0.786 5.021 4.320 -0.142 0.000 0.292 42 A C 0.625 178.104 177.584 -0.174 0.000 1.055 42 A CA 0.745 52.822 52.037 0.067 0.000 0.969 42 A CB 0.093 19.115 19.000 0.037 0.000 1.236 42 A HN 1.984 nan 8.150 nan 0.000 0.534 43 A N 0.389 122.886 122.820 -0.538 0.000 2.605 43 A HA 0.748 4.983 4.320 -0.142 0.000 0.294 43 A C -3.258 173.715 177.584 -1.018 0.000 1.062 43 A CA -1.295 50.227 52.037 -0.858 0.000 0.682 43 A CB 0.756 19.547 19.000 -0.349 0.000 1.278 43 A HN 0.036 nan 8.150 nan 0.000 0.410 44 P HA 0.173 nan 4.420 nan 0.000 0.266 44 P C -0.898 176.263 177.300 -0.233 0.000 1.193 44 P CA 0.656 63.477 63.100 -0.465 0.000 0.770 44 P CB 0.333 31.904 31.700 -0.216 0.000 0.836 45 H N 1.932 120.829 119.070 -0.289 0.000 3.038 45 H HA 0.208 4.679 4.556 -0.142 0.000 0.362 45 H C -2.160 173.002 175.328 -0.277 0.000 1.167 45 H CA -1.549 54.322 56.048 -0.295 0.000 1.197 45 H CB 1.983 31.519 29.762 -0.377 0.000 1.840 45 H HN 0.052 nan 8.280 nan 0.000 0.540 46 P HA -0.094 nan 4.420 nan 0.000 0.217 46 P C 0.921 178.255 177.300 0.057 0.000 1.151 46 P CA 1.516 64.427 63.100 -0.314 0.000 0.849 46 P CB -0.024 31.325 31.700 -0.585 0.000 0.787 47 F N -2.171 117.870 119.950 0.151 0.000 2.765 47 F HA 0.174 4.614 4.527 -0.144 0.000 0.302 47 F C 0.870 176.437 175.800 -0.388 0.000 1.111 47 F CA -0.631 57.303 58.000 -0.108 0.000 1.359 47 F CB 0.121 39.084 39.000 -0.061 0.000 1.097 47 F HN -0.195 nan 8.300 nan 0.000 0.577 48 L N 0.533 121.640 121.223 -0.193 0.000 2.307 48 L HA 0.303 4.559 4.340 -0.142 0.000 0.284 48 L C 0.951 177.666 176.870 -0.258 0.000 1.023 48 L CA -0.673 53.967 54.840 -0.333 0.000 0.810 48 L CB 1.242 43.092 42.059 -0.349 0.000 1.231 48 L HN 0.098 nan 8.230 nan 0.000 0.423 49 H N 2.810 121.855 119.070 -0.042 0.000 2.520 49 H HA 0.150 4.621 4.556 -0.141 0.000 0.279 49 H C 0.172 175.491 175.328 -0.015 0.000 0.990 49 H CA 0.404 56.441 56.048 -0.019 0.000 1.288 49 H CB 0.548 30.286 29.762 -0.041 0.000 1.446 49 H HN 0.553 nan 8.280 nan 0.000 0.538 50 R N -0.449 120.096 120.500 0.074 0.000 2.781 50 R HA 0.463 4.718 4.340 -0.142 0.000 0.269 50 R C -1.651 174.686 176.300 0.063 0.000 1.025 50 R CA -0.992 55.100 56.100 -0.014 0.000 0.914 50 R CB 1.983 32.256 30.300 -0.045 0.000 1.236 50 R HN 0.018 nan 8.270 nan 0.000 0.465 51 Y N -2.487 117.795 120.300 -0.030 0.000 2.677 51 Y HA 0.424 4.889 4.550 -0.142 0.000 0.334 51 Y C -1.678 174.258 175.900 0.060 0.000 1.196 51 Y CA -1.713 56.376 58.100 -0.018 0.000 1.059 51 Y CB 0.541 38.963 38.460 -0.064 0.000 1.315 51 Y HN 0.596 nan 8.280 nan 0.000 0.455 52 Y N 2.884 123.252 120.300 0.112 0.000 2.496 52 Y HA 0.324 4.789 4.550 -0.142 0.000 0.334 52 Y C -0.513 175.423 175.900 0.060 0.000 1.080 52 Y CA -0.532 57.582 58.100 0.023 0.000 1.355 52 Y CB 0.793 39.247 38.460 -0.010 0.000 1.193 52 Y HN 0.689 nan 8.280 nan 0.000 0.523 53 Q N 7.264 127.008 119.800 -0.094 0.000 2.462 53 Q HA 0.289 4.544 4.340 -0.142 0.000 0.247 53 Q C 0.876 176.588 176.000 -0.480 0.000 1.044 53 Q CA -0.468 55.191 55.803 -0.240 0.000 0.803 53 Q CB 1.105 29.755 28.738 -0.147 0.000 1.190 53 Q HN 0.802 nan 8.270 nan 0.000 0.507 54 R N 0.904 120.904 120.500 -0.834 0.000 2.096 54 R HA -0.182 4.073 4.340 -0.142 0.000 0.235 54 R C 1.484 177.450 176.300 -0.557 0.000 1.127 54 R CA 1.441 56.942 56.100 -0.998 0.000 0.968 54 R CB 0.150 29.576 30.300 -1.456 0.000 0.861 54 R HN 0.593 nan 8.270 nan 0.000 0.440 55 Q N 0.273 119.852 119.800 -0.367 0.000 2.364 55 Q HA -0.078 4.178 4.340 -0.142 0.000 0.209 55 Q C 1.476 177.413 176.000 -0.105 0.000 0.977 55 Q CA 0.806 56.498 55.803 -0.185 0.000 0.885 55 Q CB 0.134 28.796 28.738 -0.128 0.000 0.941 55 Q HN 0.419 nan 8.270 nan 0.000 0.464 56 L N -0.484 120.672 121.223 -0.112 0.000 2.607 56 L HA 0.171 4.426 4.340 -0.142 0.000 0.228 56 L C 0.758 177.628 176.870 -0.000 0.000 1.123 56 L CA -0.236 54.576 54.840 -0.047 0.000 0.890 56 L CB 0.531 42.561 42.059 -0.047 0.000 1.103 56 L HN -0.111 nan 8.230 nan 0.000 0.468 57 S N -0.266 115.443 115.700 0.014 0.000 2.433 57 S HA 0.187 4.572 4.470 -0.142 0.000 0.310 57 S C 1.209 175.882 174.600 0.122 0.000 1.097 57 S CA -0.433 57.827 58.200 0.100 0.000 1.103 57 S CB 1.314 64.634 63.200 0.200 0.000 0.992 57 S HN 0.305 nan 8.310 nan 0.000 0.469 58 S N 3.026 118.785 115.700 0.099 0.000 2.481 58 S HA -0.078 4.307 4.470 -0.142 0.000 0.231 58 S C 1.370 176.035 174.600 0.108 0.000 0.996 58 S CA 1.038 59.292 58.200 0.091 0.000 0.942 58 S CB -0.706 62.530 63.200 0.061 0.000 0.768 58 S HN 0.855 nan 8.310 nan 0.000 0.520 59 T N -2.200 112.433 114.554 0.132 0.000 3.086 59 T HA 0.223 4.488 4.350 -0.142 0.000 0.250 59 T C 0.235 175.027 174.700 0.154 0.000 1.074 59 T CA -0.611 61.560 62.100 0.118 0.000 0.988 59 T CB -0.714 68.215 68.868 0.101 0.000 0.988 59 T HN 0.434 nan 8.240 nan 0.000 0.530 60 Y N 3.244 123.595 120.300 0.085 0.000 2.610 60 Y HA 0.357 4.821 4.550 -0.142 0.000 0.332 60 Y C 0.127 176.068 175.900 0.068 0.000 1.201 60 Y CA -0.916 57.243 58.100 0.099 0.000 1.465 60 Y CB 0.379 38.881 38.460 0.070 0.000 1.283 60 Y HN 0.046 nan 8.280 nan 0.000 0.563 61 R N 4.809 124.870 120.500 -0.731 0.000 2.513 61 R HA 0.174 4.429 4.340 -0.142 0.000 0.301 61 R C -1.502 174.236 176.300 -0.938 0.000 0.968 61 R CA -1.030 54.676 56.100 -0.656 0.000 0.872 61 R CB 1.191 31.336 30.300 -0.258 0.000 1.177 61 R HN 0.642 nan 8.270 nan 0.000 0.444 62 D N 3.492 123.446 120.400 -0.743 0.000 2.295 62 D HA 0.079 4.634 4.640 -0.142 0.000 0.248 62 D C 0.717 176.942 176.300 -0.126 0.000 1.154 62 D CA -0.141 53.656 54.000 -0.339 0.000 0.857 62 D CB 1.197 41.970 40.800 -0.045 0.000 1.117 62 D HN 0.489 nan 8.370 nan 0.000 0.468 63 L N 3.524 124.722 121.223 -0.042 0.000 2.599 63 L HA 0.144 4.399 4.340 -0.142 0.000 0.230 63 L C 0.922 177.806 176.870 0.023 0.000 1.141 63 L CA -0.031 54.807 54.840 -0.003 0.000 0.877 63 L CB -0.157 41.918 42.059 0.027 0.000 1.009 63 L HN 0.469 nan 8.230 nan 0.000 0.447 64 R N 0.803 121.327 120.500 0.040 0.000 3.333 64 R HA -0.206 4.049 4.340 -0.142 0.000 0.256 64 R C -0.078 176.250 176.300 0.047 0.000 1.010 64 R CA 0.662 56.790 56.100 0.046 0.000 0.680 64 R CB -1.557 28.761 30.300 0.029 0.000 1.102 64 R HN 0.269 nan 8.270 nan 0.000 0.440 65 K N -0.265 120.172 120.400 0.062 0.000 2.543 65 K HA 0.450 4.685 4.320 -0.142 0.000 0.255 65 K C -0.128 176.521 176.600 0.082 0.000 0.934 65 K CA -0.147 56.176 56.287 0.061 0.000 0.810 65 K CB 1.782 34.316 32.500 0.056 0.000 1.315 65 K HN 0.148 nan 8.250 nan 0.000 0.433 66 G N 1.225 110.071 108.800 0.077 0.000 2.504 66 G HA2 0.551 4.426 3.960 -0.142 0.000 0.288 66 G HA3 0.551 4.426 3.960 -0.142 0.000 0.288 66 G C -1.189 173.780 174.900 0.115 0.000 1.182 66 G CA -0.466 44.694 45.100 0.099 0.000 0.894 66 G HN 0.468 nan 8.290 nan 0.000 0.521 67 V N 0.453 120.464 119.914 0.161 0.000 2.969 67 V HA 0.715 4.750 4.120 -0.142 0.000 0.304 67 V C -2.155 174.031 176.094 0.154 0.000 1.192 67 V CA -1.014 61.377 62.300 0.152 0.000 0.962 67 V CB 1.848 33.793 31.823 0.204 0.000 1.045 67 V HN 0.915 nan 8.190 nan 0.000 0.428 68 Y N 5.425 125.627 120.300 -0.164 0.000 2.373 68 Y HA 0.815 5.280 4.550 -0.142 0.000 0.336 68 Y C -1.406 174.129 175.900 -0.607 0.000 0.979 68 Y CA -0.829 57.069 58.100 -0.337 0.000 1.080 68 Y CB 2.183 40.522 38.460 -0.202 0.000 1.190 68 Y HN 0.539 nan 8.280 nan 0.000 0.446 69 V N 9.148 128.065 119.914 -1.662 0.000 2.443 69 V HA 0.522 4.557 4.120 -0.142 0.000 0.293 69 V C -2.555 172.499 176.094 -1.734 0.000 1.021 69 V CA -1.550 59.724 62.300 -1.710 0.000 0.848 69 V CB 1.892 32.633 31.823 -1.804 0.000 0.998 69 V HN 0.691 nan 8.190 nan 0.000 0.424 70 P HA 0.578 nan 4.420 nan 0.000 0.299 70 P C -1.750 175.132 177.300 -0.695 0.000 1.323 70 P CA -0.566 62.029 63.100 -0.841 0.000 0.896 70 P CB 1.874 33.254 31.700 -0.533 0.000 1.081 71 Y N -0.634 119.552 120.300 -0.190 0.000 2.675 71 Y HA 0.302 4.763 4.550 -0.148 0.000 0.328 71 Y C 2.367 178.251 175.900 -0.027 0.000 1.092 71 Y CA -0.375 57.682 58.100 -0.072 0.000 1.190 71 Y CB 0.210 38.679 38.460 0.015 0.000 1.350 71 Y HN 0.188 nan 8.280 nan 0.000 0.525 72 T N 0.018 114.682 114.554 0.183 0.000 2.699 72 T HA -0.148 4.117 4.350 -0.142 0.000 0.268 72 T C 0.092 174.852 174.700 0.100 0.000 1.036 72 T CA 1.483 63.639 62.100 0.093 0.000 1.147 72 T CB -0.171 68.735 68.868 0.062 0.000 0.862 72 T HN 0.319 nan 8.240 nan 0.000 0.446 73 Q N -0.058 119.827 119.800 0.142 0.000 2.274 73 Q HA 0.533 4.788 4.340 -0.142 0.000 0.268 73 Q C -0.088 176.037 176.000 0.209 0.000 1.015 73 Q CA -0.185 55.700 55.803 0.136 0.000 0.775 73 Q CB 2.027 30.824 28.738 0.097 0.000 1.256 73 Q HN 0.522 nan 8.270 nan 0.000 0.442 74 G N 2.397 111.328 108.800 0.218 0.000 2.629 74 G HA2 -0.046 3.829 3.960 -0.142 0.000 0.686 74 G HA3 -0.046 3.829 3.960 -0.142 0.000 0.686 74 G C -1.130 173.951 174.900 0.302 0.000 1.232 74 G CA -0.438 44.847 45.100 0.308 0.000 0.803 74 G HN 0.703 nan 8.290 nan 0.000 0.638 75 K N -0.578 119.952 120.400 0.217 0.000 2.597 75 K HA 0.801 5.036 4.320 -0.142 0.000 0.282 75 K C -0.609 175.946 176.600 -0.077 0.000 0.975 75 K CA -1.084 55.157 56.287 -0.077 0.000 0.867 75 K CB 1.653 34.103 32.500 -0.084 0.000 1.465 75 K HN 1.631 nan 8.250 nan 0.000 0.417 76 W N 0.331 121.475 121.300 -0.260 0.000 3.075 76 W HA 0.636 5.212 4.660 -0.140 0.000 0.334 76 W C -1.596 174.896 176.519 -0.046 0.000 1.243 76 W CA -0.667 56.560 57.345 -0.197 0.000 1.170 76 W CB 1.283 30.469 29.460 -0.457 0.000 1.452 76 W HN 0.733 nan 8.180 nan 0.000 0.572 77 E N 0.833 121.338 120.200 0.509 0.000 2.222 77 E HA 0.682 4.947 4.350 -0.142 0.000 0.267 77 E C -0.400 176.490 176.600 0.483 0.000 0.884 77 E CA -0.285 56.375 56.400 0.432 0.000 0.764 77 E CB 1.943 31.794 29.700 0.253 0.000 1.169 77 E HN 0.809 nan 8.360 nan 0.000 0.413 78 G N 2.421 111.497 108.800 0.460 0.000 2.721 78 G HA2 0.503 4.378 3.960 -0.142 0.000 0.296 78 G HA3 0.503 4.378 3.960 -0.142 0.000 0.296 78 G C -1.255 173.771 174.900 0.210 0.000 1.383 78 G CA -0.748 44.525 45.100 0.288 0.000 0.788 78 G HN 0.471 nan 8.290 nan 0.000 0.500 79 E N -0.054 120.233 120.200 0.145 0.000 2.199 79 E HA 0.437 4.702 4.350 -0.142 0.000 0.265 79 E C -0.545 176.146 176.600 0.152 0.000 0.882 79 E CA -0.515 55.966 56.400 0.135 0.000 0.759 79 E CB 2.612 32.376 29.700 0.107 0.000 1.148 79 E HN 0.248 nan 8.360 nan 0.000 0.412 80 L N 2.041 123.353 121.223 0.148 0.000 2.395 80 L HA 0.653 4.908 4.340 -0.142 0.000 0.269 80 L C 0.719 177.679 176.870 0.150 0.000 1.133 80 L CA -0.013 54.914 54.840 0.145 0.000 0.812 80 L CB 0.919 43.051 42.059 0.121 0.000 1.125 80 L HN 0.719 nan 8.230 nan 0.000 0.452 81 G N 0.232 109.123 108.800 0.152 0.000 2.489 81 G HA2 0.570 4.445 3.960 -0.142 0.000 0.305 81 G HA3 0.570 4.445 3.960 -0.142 0.000 0.305 81 G C -1.305 173.657 174.900 0.103 0.000 1.311 81 G CA -0.037 45.124 45.100 0.100 0.000 0.813 81 G HN 0.603 nan 8.290 nan 0.000 0.480 82 T N -2.072 112.507 114.554 0.040 0.000 2.896 82 T HA 0.781 5.046 4.350 -0.142 0.000 0.297 82 T C -1.562 173.217 174.700 0.131 0.000 1.108 82 T CA -0.609 61.546 62.100 0.092 0.000 1.004 82 T CB 2.977 71.870 68.868 0.043 0.000 1.159 82 T HN 0.714 nan 8.240 nan 0.000 0.499 83 D N -0.208 120.292 120.400 0.166 0.000 2.725 83 D HA 0.339 4.894 4.640 -0.142 0.000 0.292 83 D C -1.001 175.387 176.300 0.147 0.000 1.288 83 D CA -0.635 53.476 54.000 0.185 0.000 0.784 83 D CB 1.743 42.718 40.800 0.292 0.000 1.308 83 D HN 0.691 nan 8.370 nan 0.000 0.429 84 L N 0.864 122.164 121.223 0.127 0.000 2.371 84 L HA 0.562 4.817 4.340 -0.142 0.000 0.272 84 L C -0.112 176.827 176.870 0.115 0.000 1.124 84 L CA -0.599 54.301 54.840 0.100 0.000 0.816 84 L CB 1.179 43.282 42.059 0.074 0.000 1.129 84 L HN 0.093 nan 8.230 nan 0.000 0.448 85 V N 1.691 121.680 119.914 0.124 0.000 2.841 85 V HA 0.560 4.595 4.120 -0.142 0.000 0.310 85 V C -0.388 175.769 176.094 0.105 0.000 1.090 85 V CA -0.451 61.934 62.300 0.142 0.000 0.930 85 V CB 2.260 34.234 31.823 0.251 0.000 1.014 85 V HN 0.845 nan 8.190 nan 0.000 0.425 86 S N 3.051 118.788 115.700 0.063 0.000 2.595 86 S HA 0.738 5.123 4.470 -0.142 0.000 0.281 86 S C -0.937 173.667 174.600 0.005 0.000 1.117 86 S CA -0.541 57.682 58.200 0.037 0.000 0.873 86 S CB 1.966 65.175 63.200 0.015 0.000 1.108 86 S HN 0.557 nan 8.310 nan 0.000 0.477 87 I N 2.834 123.405 120.570 0.001 0.000 2.464 87 I HA 0.276 4.361 4.170 -0.142 0.000 0.277 87 I C -2.022 174.069 176.117 -0.043 0.000 1.040 87 I CA -2.210 59.079 61.300 -0.018 0.000 1.153 87 I CB 1.835 39.833 38.000 -0.003 0.000 1.274 87 I HN 0.392 nan 8.210 nan 0.000 0.469 88 P HA -0.205 nan 4.420 nan 0.000 0.217 88 P C 0.558 177.644 177.300 -0.358 0.000 1.162 88 P CA 1.595 64.550 63.100 -0.242 0.000 0.901 88 P CB 0.049 31.567 31.700 -0.303 0.000 0.793 89 H N -0.879 118.204 119.070 0.022 0.000 2.595 89 H HA 0.513 4.984 4.556 -0.142 0.000 0.264 89 H C 1.004 176.347 175.328 0.025 0.000 1.503 89 H CA 0.163 56.224 56.048 0.022 0.000 1.142 89 H CB -0.444 29.330 29.762 0.019 0.000 1.554 89 H HN 0.136 nan 8.280 nan 0.000 0.501 90 G N 0.776 109.612 108.800 0.061 0.000 2.911 90 G HA2 0.299 4.174 3.960 -0.142 0.000 0.299 90 G HA3 0.299 4.174 3.960 -0.142 0.000 0.299 90 G C -2.776 172.154 174.900 0.049 0.000 1.283 90 G CA -1.303 43.836 45.100 0.066 0.000 0.805 90 G HN -0.068 nan 8.290 nan 0.000 0.548 91 P HA 0.087 nan 4.420 nan 0.000 0.269 91 P C -0.753 176.558 177.300 0.018 0.000 1.217 91 P CA -0.175 62.947 63.100 0.036 0.000 0.783 91 P CB 0.658 32.374 31.700 0.028 0.000 0.898 92 N N 0.840 119.550 118.700 0.016 0.000 3.229 92 N HA 0.245 4.900 4.740 -0.142 0.000 0.275 92 N C -0.209 175.303 175.510 0.002 0.000 1.225 92 N CA -0.093 52.961 53.050 0.007 0.000 1.119 92 N CB 0.271 38.764 38.487 0.011 0.000 1.392 92 N HN 0.269 nan 8.380 nan 0.000 0.520 93 V N -2.195 117.716 119.914 -0.005 0.000 3.114 93 V HA 0.667 4.702 4.120 -0.142 0.000 0.308 93 V C -0.220 175.865 176.094 -0.015 0.000 1.168 93 V CA -0.650 61.639 62.300 -0.019 0.000 1.015 93 V CB 2.152 33.948 31.823 -0.045 0.000 1.050 93 V HN 0.051 nan 8.190 nan 0.000 0.433 94 T N 2.281 116.824 114.554 -0.020 0.000 2.861 94 T HA 0.810 5.075 4.350 -0.142 0.000 0.287 94 T C -0.425 174.259 174.700 -0.028 0.000 1.003 94 T CA -0.277 61.821 62.100 -0.004 0.000 0.977 94 T CB 1.538 70.410 68.868 0.006 0.000 0.996 94 T HN 1.581 nan 8.240 nan 0.000 0.448 95 V N 1.023 120.924 119.914 -0.022 0.000 3.102 95 V HA 0.753 4.788 4.120 -0.142 0.000 0.312 95 V C -0.576 175.510 176.094 -0.012 0.000 1.135 95 V CA -1.549 60.711 62.300 -0.067 0.000 1.022 95 V CB 2.055 33.764 31.823 -0.190 0.000 1.056 95 V HN 0.825 nan 8.190 nan 0.000 0.436 96 R N 1.368 121.852 120.500 -0.027 0.000 2.255 96 R HA 0.817 5.072 4.340 -0.142 0.000 0.326 96 R C -0.427 175.887 176.300 0.024 0.000 0.986 96 R CA 0.229 56.342 56.100 0.021 0.000 0.847 96 R CB 1.071 31.378 30.300 0.011 0.000 1.111 96 R HN 1.286 nan 8.270 nan 0.000 0.452 97 A N 3.941 126.827 122.820 0.110 0.000 2.469 97 A HA 0.445 4.680 4.320 -0.142 0.000 0.299 97 A C -1.085 176.631 177.584 0.221 0.000 1.098 97 A CA -1.073 51.058 52.037 0.156 0.000 0.737 97 A CB 1.350 20.517 19.000 0.278 0.000 1.312 97 A HN 0.770 nan 8.150 nan 0.000 0.414 98 N N 0.380 119.210 118.700 0.217 0.000 2.492 98 N HA 0.382 5.037 4.740 -0.142 0.000 0.260 98 N C -0.868 174.814 175.510 0.287 0.000 1.215 98 N CA 0.677 53.854 53.050 0.210 0.000 0.923 98 N CB 0.548 39.142 38.487 0.178 0.000 1.092 98 N HN 0.517 nan 8.380 nan 0.000 0.448 99 I N 0.739 121.416 120.570 0.179 0.000 2.534 99 I HA 0.303 4.388 4.170 -0.142 0.000 0.288 99 I C -0.465 175.673 176.117 0.036 0.000 1.077 99 I CA -0.989 60.325 61.300 0.023 0.000 1.051 99 I CB 1.968 39.931 38.000 -0.062 0.000 1.234 99 I HN 0.366 nan 8.210 nan 0.000 0.425 100 A N 4.998 127.781 122.820 -0.062 0.000 2.260 100 A HA 0.770 5.005 4.320 -0.142 0.000 0.312 100 A C 0.233 177.720 177.584 -0.162 0.000 1.321 100 A CA -0.434 51.582 52.037 -0.034 0.000 0.928 100 A CB 0.564 19.572 19.000 0.013 0.000 1.158 100 A HN 0.802 nan 8.150 nan 0.000 0.542 101 A N 4.010 126.831 122.820 0.001 0.000 2.376 101 A HA 0.522 4.757 4.320 -0.142 0.000 0.298 101 A C 0.125 177.678 177.584 -0.051 0.000 1.271 101 A CA -0.291 51.764 52.037 0.030 0.000 0.926 101 A CB -0.490 18.568 19.000 0.096 0.000 1.141 101 A HN 0.773 nan 8.150 nan 0.000 0.539 102 I N 3.417 123.901 120.570 -0.144 0.000 2.517 102 I HA 0.037 4.122 4.170 -0.142 0.000 0.285 102 I C 1.559 177.692 176.117 0.027 0.000 1.106 102 I CA 0.440 61.674 61.300 -0.109 0.000 1.402 102 I CB 0.972 38.861 38.000 -0.185 0.000 1.399 102 I HN 0.840 nan 8.210 nan 0.000 0.535 103 T N 1.201 115.801 114.554 0.076 0.000 2.990 103 T HA 0.297 4.562 4.350 -0.142 0.000 0.250 103 T C 0.451 175.206 174.700 0.092 0.000 1.041 103 T CA -0.127 62.005 62.100 0.053 0.000 1.010 103 T CB 0.266 69.158 68.868 0.040 0.000 1.003 103 T HN 0.572 nan 8.240 nan 0.000 0.499 104 E N 0.887 121.184 120.200 0.161 0.000 2.366 104 E HA 0.614 4.879 4.350 -0.142 0.000 0.278 104 E C -1.361 175.392 176.600 0.255 0.000 0.923 104 E CA -0.898 55.609 56.400 0.178 0.000 0.761 104 E CB 2.453 32.233 29.700 0.133 0.000 1.231 104 E HN 0.360 nan 8.360 nan 0.000 0.443 105 S N 1.012 116.872 115.700 0.266 0.000 2.615 105 S HA 0.632 5.017 4.470 -0.142 0.000 0.269 105 S C -1.801 172.954 174.600 0.260 0.000 1.161 105 S CA -0.960 57.412 58.200 0.287 0.000 0.817 105 S CB 2.319 65.716 63.200 0.328 0.000 1.131 105 S HN 0.466 nan 8.310 nan 0.000 0.467 106 D N 0.121 120.670 120.400 0.249 0.000 2.890 106 D HA 0.369 4.924 4.640 -0.142 0.000 0.233 106 D C -0.953 175.492 176.300 0.241 0.000 1.306 106 D CA -0.360 53.770 54.000 0.217 0.000 0.929 106 D CB 1.145 42.041 40.800 0.161 0.000 1.512 106 D HN 0.765 nan 8.370 nan 0.000 0.568 107 K N 1.988 122.533 120.400 0.242 0.000 3.016 107 K HA -0.253 3.983 4.320 -0.142 0.000 0.262 107 K C 0.198 176.960 176.600 0.270 0.000 1.043 107 K CA 0.682 57.108 56.287 0.232 0.000 0.761 107 K CB -1.181 31.427 32.500 0.181 0.000 1.230 107 K HN 0.408 nan 8.250 nan 0.000 0.485 108 F N -0.021 119.979 119.950 0.083 0.000 2.482 108 F HA 0.283 4.722 4.527 -0.147 0.000 0.278 108 F C 0.624 176.389 175.800 -0.057 0.000 0.969 108 F CA -0.050 57.942 58.000 -0.013 0.000 1.223 108 F CB 0.320 39.241 39.000 -0.132 0.000 1.140 108 F HN -0.066 nan 8.300 nan 0.000 0.672 109 F N 1.976 121.875 119.950 -0.085 0.000 2.459 109 F HA 0.304 4.748 4.527 -0.138 0.000 0.346 109 F C 0.083 175.736 175.800 -0.245 0.000 1.128 109 F CA -0.128 57.585 58.000 -0.477 0.000 1.268 109 F CB 0.352 39.055 39.000 -0.495 0.000 1.161 109 F HN -0.267 nan 8.300 nan 0.000 0.583 110 I N 2.069 122.410 120.570 -0.383 0.000 2.406 110 I HA 0.144 4.229 4.170 -0.142 0.000 0.290 110 I C -0.109 175.683 176.117 -0.541 0.000 0.999 110 I CA -0.687 60.416 61.300 -0.329 0.000 1.124 110 I CB 1.574 39.387 38.000 -0.312 0.000 1.289 110 I HN 0.595 nan 8.210 nan 0.000 0.441 111 N N 4.354 122.475 118.700 -0.965 0.000 2.411 111 N HA 0.036 4.692 4.740 -0.142 0.000 0.261 111 N C 1.063 176.253 175.510 -0.534 0.000 1.248 111 N CA 1.031 53.382 53.050 -1.165 0.000 0.885 111 N CB 0.448 38.052 38.487 -1.473 0.000 1.062 111 N HN 0.993 nan 8.380 nan 0.000 0.471 112 G N 1.771 110.350 108.800 -0.368 0.000 2.155 112 G HA2 -0.342 3.533 3.960 -0.142 0.000 0.257 112 G HA3 -0.342 3.533 3.960 -0.142 0.000 0.257 112 G C 0.863 175.652 174.900 -0.185 0.000 0.983 112 G CA 0.694 45.675 45.100 -0.198 0.000 0.676 112 G HN 0.758 nan 8.290 nan 0.000 0.528 113 S N -0.324 115.189 115.700 -0.311 0.000 2.461 113 S HA 0.047 4.432 4.470 -0.142 0.000 0.228 113 S C 1.403 175.857 174.600 -0.243 0.000 1.005 113 S CA 1.244 59.265 58.200 -0.298 0.000 0.942 113 S CB -0.177 62.605 63.200 -0.696 0.000 0.776 113 S HN 1.583 nan 8.310 nan 0.000 0.514 114 N N 0.455 118.976 118.700 -0.297 0.000 2.863 114 N HA -0.126 4.529 4.740 -0.142 0.000 0.245 114 N C -0.295 174.927 175.510 -0.480 0.000 1.001 114 N CA 1.557 54.444 53.050 -0.271 0.000 0.901 114 N CB -1.816 36.592 38.487 -0.133 0.000 1.124 114 N HN 0.885 nan 8.380 nan 0.000 0.582 115 W N -0.528 120.485 121.300 -0.478 0.000 2.578 115 W HA 0.680 5.252 4.660 -0.147 0.000 0.346 115 W C 0.165 176.581 176.519 -0.172 0.000 1.075 115 W CA -0.590 56.491 57.345 -0.441 0.000 1.233 115 W CB 0.527 29.770 29.460 -0.362 0.000 1.358 115 W HN -0.002 nan 8.180 nan 0.000 0.574 116 E N 0.941 121.302 120.200 0.268 0.000 2.641 116 E HA 0.335 4.600 4.350 -0.142 0.000 0.224 116 E C 0.447 177.299 176.600 0.420 0.000 0.951 116 E CA -0.077 56.441 56.400 0.197 0.000 1.102 116 E CB 1.477 31.192 29.700 0.025 0.000 1.091 116 E HN 0.627 nan 8.360 nan 0.000 0.507 117 G N 0.304 109.399 108.800 0.491 0.000 2.645 117 G HA2 0.644 4.519 3.960 -0.142 0.000 0.292 117 G HA3 0.644 4.519 3.960 -0.142 0.000 0.292 117 G C -1.838 173.185 174.900 0.205 0.000 1.415 117 G CA -0.677 44.612 45.100 0.314 0.000 0.785 117 G HN 0.056 nan 8.290 nan 0.000 0.483 118 I N -0.522 120.137 120.570 0.148 0.000 2.647 118 I HA 0.705 4.790 4.170 -0.142 0.000 0.295 118 I C -1.678 174.564 176.117 0.207 0.000 1.078 118 I CA -1.252 60.097 61.300 0.083 0.000 1.048 118 I CB 2.237 40.366 38.000 0.216 0.000 1.239 118 I HN 0.458 nan 8.210 nan 0.000 0.421 119 L N 7.503 128.776 121.223 0.083 0.000 2.324 119 L HA 0.662 4.917 4.340 -0.142 0.000 0.274 119 L C -0.154 176.717 176.870 0.002 0.000 1.012 119 L CA -0.048 54.817 54.840 0.042 0.000 0.859 119 L CB 1.096 43.026 42.059 -0.216 0.000 1.224 119 L HN 0.634 nan 8.230 nan 0.000 0.429 120 G N 4.963 113.828 108.800 0.109 0.000 2.365 120 G HA2 0.380 4.255 3.960 -0.142 0.000 0.293 120 G HA3 0.380 4.255 3.960 -0.142 0.000 0.293 120 G C 0.422 175.343 174.900 0.034 0.000 1.128 120 G CA -0.380 44.775 45.100 0.091 0.000 0.971 120 G HN 0.722 nan 8.290 nan 0.000 0.422 121 L N 1.994 123.192 121.223 -0.042 0.000 2.607 121 L HA 0.255 4.510 4.340 -0.142 0.000 0.228 121 L C 1.851 178.720 176.870 -0.001 0.000 1.123 121 L CA -0.132 54.649 54.840 -0.097 0.000 0.890 121 L CB -0.077 41.724 42.059 -0.430 0.000 1.103 121 L HN 0.581 nan 8.230 nan 0.000 0.468 122 A N -1.001 121.792 122.820 -0.044 0.000 2.275 122 A HA 0.429 4.664 4.320 -0.142 0.000 0.282 122 A C -0.641 176.743 177.584 -0.333 0.000 1.275 122 A CA -0.270 51.572 52.037 -0.327 0.000 0.842 122 A CB 0.050 18.913 19.000 -0.230 0.000 1.280 122 A HN 0.097 nan 8.150 nan 0.000 0.508 123 Y N -1.272 118.941 120.300 -0.145 0.000 2.314 123 Y HA 0.371 4.835 4.550 -0.143 0.000 0.334 123 Y C 1.723 177.616 175.900 -0.013 0.000 1.266 123 Y CA 0.302 58.378 58.100 -0.039 0.000 1.391 123 Y CB 0.617 39.059 38.460 -0.031 0.000 1.306 123 Y HN 0.686 nan 8.280 nan 0.000 0.558 124 A N 1.038 123.983 122.820 0.208 0.000 1.948 124 A HA -0.304 3.931 4.320 -0.142 0.000 0.220 124 A C 2.026 179.664 177.584 0.090 0.000 1.177 124 A CA 2.067 54.177 52.037 0.122 0.000 0.636 124 A CB -0.898 18.169 19.000 0.113 0.000 0.815 124 A HN 0.963 nan 8.150 nan 0.000 0.449 125 E N 0.376 120.644 120.200 0.112 0.000 2.187 125 E HA -0.208 4.057 4.350 -0.142 0.000 0.199 125 E C 1.469 178.109 176.600 0.066 0.000 1.004 125 E CA 1.795 58.250 56.400 0.092 0.000 0.813 125 E CB -0.376 29.406 29.700 0.136 0.000 0.736 125 E HN 0.828 nan 8.360 nan 0.000 0.468 126 I N -2.665 117.910 120.570 0.007 0.000 3.941 126 I HA 0.458 4.543 4.170 -0.142 0.000 0.335 126 I C 0.510 176.576 176.117 -0.086 0.000 1.402 126 I CA -0.564 60.679 61.300 -0.095 0.000 1.112 126 I CB 0.360 38.139 38.000 -0.369 0.000 1.043 126 I HN -0.001 nan 8.210 nan 0.000 0.395 127 A N 1.957 124.763 122.820 -0.023 0.000 2.386 127 A HA 0.601 4.836 4.320 -0.142 0.000 0.248 127 A C 0.101 177.671 177.584 -0.024 0.000 1.082 127 A CA -0.265 51.770 52.037 -0.004 0.000 0.789 127 A CB 0.418 19.445 19.000 0.045 0.000 1.025 127 A HN 0.352 nan 8.150 nan 0.000 0.490 128 R N 1.367 121.844 120.500 -0.039 0.000 2.664 128 R HA 0.377 4.632 4.340 -0.142 0.000 0.286 128 R C -2.295 174.010 176.300 0.008 0.000 0.967 128 R CA -2.191 53.875 56.100 -0.056 0.000 0.933 128 R CB 0.769 30.969 30.300 -0.168 0.000 1.146 128 R HN 0.396 nan 8.270 nan 0.000 0.468 129 P HA -0.103 nan 4.420 nan 0.000 0.219 129 P C -0.628 176.677 177.300 0.007 0.000 1.150 129 P CA 1.303 64.410 63.100 0.011 0.000 0.814 129 P CB 0.376 32.094 31.700 0.030 0.000 0.787 130 D N -3.910 116.500 120.400 0.017 0.000 2.779 130 D HA 0.055 4.610 4.640 -0.142 0.000 0.331 130 D C -0.451 175.866 176.300 0.028 0.000 1.331 130 D CA -0.650 53.361 54.000 0.018 0.000 0.866 130 D CB -0.524 40.288 40.800 0.019 0.000 1.409 130 D HN -0.232 nan 8.370 nan 0.000 0.486 131 D N -0.899 119.519 120.400 0.030 0.000 2.371 131 D HA -0.070 4.485 4.640 -0.142 0.000 0.234 131 D C 1.152 177.478 176.300 0.042 0.000 1.049 131 D CA 0.775 54.799 54.000 0.041 0.000 0.907 131 D CB -0.453 40.371 40.800 0.040 0.000 0.891 131 D HN 0.290 nan 8.370 nan 0.000 0.531 132 S N -0.695 115.028 115.700 0.037 0.000 2.527 132 S HA 0.001 4.386 4.470 -0.142 0.000 0.222 132 S C 0.802 175.430 174.600 0.045 0.000 0.985 132 S CA -0.572 57.650 58.200 0.036 0.000 0.921 132 S CB -0.413 62.805 63.200 0.030 0.000 0.772 132 S HN 0.222 nan 8.310 nan 0.000 0.529 133 L N 3.236 124.492 121.223 0.055 0.000 2.302 133 L HA 0.384 4.639 4.340 -0.142 0.000 0.285 133 L C 0.159 177.077 176.870 0.081 0.000 1.090 133 L CA -0.271 54.611 54.840 0.070 0.000 0.866 133 L CB 0.231 42.340 42.059 0.082 0.000 1.244 133 L HN 0.261 nan 8.230 nan 0.000 0.435 134 E N 6.212 126.455 120.200 0.072 0.000 2.585 134 E HA 0.017 4.282 4.350 -0.142 0.000 0.252 134 E C -2.115 174.544 176.600 0.098 0.000 0.981 134 E CA -1.215 55.228 56.400 0.072 0.000 0.943 134 E CB 0.521 30.247 29.700 0.043 0.000 0.923 134 E HN 0.415 nan 8.360 nan 0.000 0.486 135 P HA -0.042 nan 4.420 nan 0.000 0.272 135 P C -0.086 177.297 177.300 0.139 0.000 1.230 135 P CA -0.127 63.062 63.100 0.148 0.000 0.788 135 P CB 0.384 32.162 31.700 0.131 0.000 0.949 136 F N 1.930 121.899 119.950 0.032 0.000 2.095 136 F HA -0.225 4.217 4.527 -0.142 0.000 0.298 136 F C 1.975 177.729 175.800 -0.077 0.000 1.104 136 F CA 1.489 59.448 58.000 -0.069 0.000 1.232 136 F CB -0.664 38.188 39.000 -0.246 0.000 0.987 136 F HN 0.197 nan 8.300 nan 0.000 0.475 137 F N 1.426 121.355 119.950 -0.035 0.000 2.161 137 F HA -0.225 4.218 4.527 -0.140 0.000 0.300 137 F C 2.349 178.051 175.800 -0.163 0.000 1.089 137 F CA 2.105 60.029 58.000 -0.127 0.000 1.282 137 F CB -0.607 38.397 39.000 0.007 0.000 1.010 137 F HN 0.062 nan 8.300 nan 0.000 0.485 138 D N -0.823 119.590 120.400 0.021 0.000 2.097 138 D HA -0.155 4.400 4.640 -0.142 0.000 0.195 138 D C 2.367 178.573 176.300 -0.157 0.000 0.989 138 D CA 1.687 55.686 54.000 -0.002 0.000 0.827 138 D CB -0.190 40.651 40.800 0.068 0.000 0.966 138 D HN 0.249 nan 8.370 nan 0.000 0.456 139 S N 1.106 116.669 115.700 -0.228 0.000 2.359 139 S HA -0.168 4.217 4.470 -0.142 0.000 0.224 139 S C 1.969 176.329 174.600 -0.400 0.000 1.035 139 S CA 0.523 58.559 58.200 -0.272 0.000 1.018 139 S CB -0.361 62.671 63.200 -0.280 0.000 0.876 139 S HN 0.163 nan 8.310 nan 0.000 0.448 140 L N 1.887 122.709 121.223 -0.667 0.000 2.012 140 L HA -0.077 4.178 4.340 -0.142 0.000 0.210 140 L C 2.204 178.786 176.870 -0.480 0.000 1.073 140 L CA 1.709 56.129 54.840 -0.699 0.000 0.748 140 L CB -0.718 40.730 42.059 -1.018 0.000 0.891 140 L HN 0.146 nan 8.230 nan 0.000 0.431 141 V N -0.480 119.159 119.914 -0.458 0.000 2.358 141 V HA -0.257 3.778 4.120 -0.142 0.000 0.246 141 V C 2.581 178.572 176.094 -0.173 0.000 1.047 141 V CA 1.943 64.085 62.300 -0.264 0.000 1.035 141 V CB -0.601 31.138 31.823 -0.141 0.000 0.658 141 V HN 0.454 nan 8.190 nan 0.000 0.452 142 K N -0.266 120.038 120.400 -0.160 0.000 2.097 142 K HA -0.158 4.077 4.320 -0.142 0.000 0.205 142 K C 2.014 178.527 176.600 -0.145 0.000 1.050 142 K CA 1.331 57.548 56.287 -0.117 0.000 0.938 142 K CB -0.105 32.342 32.500 -0.089 0.000 0.718 142 K HN 0.540 nan 8.250 nan 0.000 0.442 143 Q N 0.031 119.719 119.800 -0.187 0.000 2.360 143 Q HA 0.010 4.266 4.340 -0.142 0.000 0.202 143 Q C 0.430 176.292 176.000 -0.230 0.000 0.915 143 Q CA 0.453 56.146 55.803 -0.184 0.000 0.943 143 Q CB 0.871 29.507 28.738 -0.169 0.000 1.064 143 Q HN 0.301 nan 8.270 nan 0.000 0.511 144 T N -4.360 110.029 114.554 -0.274 0.000 2.654 144 T HA 0.269 4.534 4.350 -0.142 0.000 0.289 144 T C -0.192 174.264 174.700 -0.407 0.000 1.062 144 T CA -0.773 61.124 62.100 -0.338 0.000 1.041 144 T CB 0.797 69.536 68.868 -0.216 0.000 1.417 144 T HN 0.088 nan 8.240 nan 0.000 0.510 145 H N -0.950 118.092 119.070 -0.046 0.000 2.505 145 H HA 0.509 4.980 4.556 -0.142 0.000 0.289 145 H C 0.166 175.482 175.328 -0.020 0.000 1.052 145 H CA -0.361 55.672 56.048 -0.026 0.000 1.156 145 H CB 0.163 29.918 29.762 -0.012 0.000 1.507 145 H HN 0.245 nan 8.280 nan 0.000 0.548 146 V N 3.285 123.201 119.914 0.002 0.000 2.540 146 V HA 0.015 4.050 4.120 -0.142 0.000 0.297 146 V C -1.753 174.370 176.094 0.048 0.000 1.024 146 V CA -1.375 60.931 62.300 0.011 0.000 1.105 146 V CB 0.587 32.362 31.823 -0.079 0.000 0.938 146 V HN 0.214 nan 8.190 nan 0.000 0.482 147 P HA 0.029 nan 4.420 nan 0.000 0.268 147 P C -0.071 177.353 177.300 0.206 0.000 1.208 147 P CA -0.159 63.018 63.100 0.128 0.000 0.777 147 P CB 0.300 32.072 31.700 0.119 0.000 0.875 148 N N 2.734 121.563 118.700 0.215 0.000 3.178 148 N HA 0.214 4.869 4.740 -0.142 0.000 0.300 148 N C -0.987 174.712 175.510 0.316 0.000 1.242 148 N CA 0.235 53.496 53.050 0.351 0.000 1.192 148 N CB -1.154 37.485 38.487 0.253 0.000 1.463 148 N HN 0.324 nan 8.380 nan 0.000 0.539 149 L N 1.540 122.983 121.223 0.366 0.000 2.612 149 L HA 0.617 4.872 4.340 -0.142 0.000 0.256 149 L C -1.808 175.187 176.870 0.207 0.000 0.949 149 L CA -0.907 54.008 54.840 0.125 0.000 0.867 149 L CB 1.090 43.187 42.059 0.063 0.000 1.417 149 L HN 0.158 nan 8.230 nan 0.000 0.414 150 F N 1.039 120.944 119.950 -0.075 0.000 2.662 150 F HA 0.916 5.357 4.527 -0.144 0.000 0.312 150 F C -1.108 174.661 175.800 -0.052 0.000 1.113 150 F CA -0.362 57.606 58.000 -0.054 0.000 0.951 150 F CB 1.742 40.631 39.000 -0.185 0.000 1.344 150 F HN 0.503 nan 8.300 nan 0.000 0.462 151 S N 1.436 117.228 115.700 0.153 0.000 2.564 151 S HA 0.848 5.233 4.470 -0.142 0.000 0.274 151 S C -1.719 172.980 174.600 0.165 0.000 1.124 151 S CA -0.852 57.325 58.200 -0.038 0.000 0.869 151 S CB 1.905 64.911 63.200 -0.324 0.000 1.105 151 S HN 0.893 nan 8.310 nan 0.000 0.472 152 L N 1.675 122.965 121.223 0.112 0.000 2.381 152 L HA 0.571 4.826 4.340 -0.142 0.000 0.274 152 L C -0.483 176.519 176.870 0.220 0.000 0.988 152 L CA -0.386 54.560 54.840 0.176 0.000 0.824 152 L CB 2.117 44.271 42.059 0.158 0.000 1.263 152 L HN 0.790 nan 8.230 nan 0.000 0.410 153 Q N 4.714 124.637 119.800 0.205 0.000 2.456 153 Q HA 0.465 4.720 4.340 -0.142 0.000 0.252 153 Q C -1.524 174.429 176.000 -0.078 0.000 1.042 153 Q CA -0.515 55.374 55.803 0.143 0.000 0.766 153 Q CB 1.156 29.937 28.738 0.072 0.000 1.196 153 Q HN 0.611 nan 8.270 nan 0.000 0.504 154 L N 3.145 124.256 121.223 -0.186 0.000 2.276 154 L HA 0.442 4.697 4.340 -0.142 0.000 0.286 154 L C -0.577 176.092 176.870 -0.336 0.000 1.061 154 L CA -0.746 53.765 54.840 -0.549 0.000 0.807 154 L CB 1.200 42.836 42.059 -0.705 0.000 1.177 154 L HN 0.661 nan 8.230 nan 0.000 0.429 155 c N 3.195 121.634 118.600 -0.268 0.000 2.264 155 c HA 0.515 5.000 4.570 -0.142 0.000 0.322 155 c C 0.976 175.101 174.090 0.060 0.000 1.210 155 c CA -0.941 55.351 56.329 -0.061 0.000 1.539 155 c CB 0.322 42.808 42.510 -0.039 0.000 2.167 155 c HN 0.927 nan 8.230 nan 0.000 0.463 156 G N 1.733 110.555 108.800 0.038 0.000 2.415 156 G HA2 0.469 4.344 3.960 -0.142 0.000 0.269 156 G HA3 0.469 4.344 3.960 -0.142 0.000 0.269 156 G C 0.770 175.605 174.900 -0.108 0.000 1.209 156 G CA 0.237 45.355 45.100 0.030 0.000 0.835 156 G HN 0.959 nan 8.290 nan 0.000 0.534 157 A N 0.849 123.516 122.820 -0.254 0.000 2.016 157 A HA 0.415 4.650 4.320 -0.142 0.000 0.217 157 A C 2.160 179.434 177.584 -0.516 0.000 1.162 157 A CA 1.663 53.362 52.037 -0.564 0.000 0.662 157 A CB -0.480 17.840 19.000 -1.133 0.000 0.812 157 A HN 2.295 nan 8.150 nan 0.000 0.450 158 G N -2.349 106.291 108.800 -0.267 0.000 2.175 158 G HA2 -0.209 3.666 3.960 -0.142 0.000 0.244 158 G HA3 -0.209 3.666 3.960 -0.142 0.000 0.244 158 G C 0.120 175.148 174.900 0.213 0.000 0.982 158 G CA 0.452 45.558 45.100 0.010 0.000 0.641 158 G HN 1.433 nan 8.290 nan 0.000 0.527 159 F N -1.355 118.641 119.950 0.076 0.000 2.662 159 F HA 0.855 5.298 4.527 -0.140 0.000 0.312 159 F C -2.642 173.161 175.800 0.005 0.000 1.113 159 F CA -2.713 55.310 58.000 0.039 0.000 0.951 159 F CB 0.543 39.563 39.000 0.033 0.000 1.344 159 F HN -0.010 nan 8.300 nan 0.000 0.462 160 P HA 0.474 nan 4.420 nan 0.000 0.274 160 P C -1.313 176.058 177.300 0.118 0.000 1.237 160 P CA -0.253 62.891 63.100 0.072 0.000 0.793 160 P CB 1.703 33.425 31.700 0.038 0.000 0.977 161 L N 1.597 122.836 121.223 0.027 0.000 2.436 161 L HA 0.412 4.667 4.340 -0.142 0.000 0.268 161 L C 0.900 177.779 176.870 0.015 0.000 0.974 161 L CA -0.844 54.018 54.840 0.036 0.000 0.826 161 L CB 1.829 43.876 42.059 -0.020 0.000 1.291 161 L HN 0.433 nan 8.230 nan 0.000 0.406 162 N N 1.592 120.306 118.700 0.024 0.000 2.364 162 N HA 0.058 4.713 4.740 -0.142 0.000 0.264 162 N C 0.441 175.954 175.510 0.004 0.000 1.263 162 N CA -0.722 52.332 53.050 0.006 0.000 0.959 162 N CB 1.137 39.628 38.487 0.008 0.000 1.204 162 N HN 0.758 nan 8.380 nan 0.000 0.550 163 Q N 0.079 119.877 119.800 -0.004 0.000 2.181 163 Q HA -0.132 4.123 4.340 -0.142 0.000 0.205 163 Q C 1.475 177.485 176.000 0.016 0.000 0.980 163 Q CA 1.606 57.410 55.803 0.003 0.000 0.862 163 Q CB 0.000 28.732 28.738 -0.010 0.000 0.905 163 Q HN 0.671 nan 8.270 nan 0.000 0.429 164 S N 0.259 115.965 115.700 0.011 0.000 2.406 164 S HA -0.089 4.296 4.470 -0.142 0.000 0.228 164 S C 1.415 176.028 174.600 0.023 0.000 1.020 164 S CA 1.079 59.287 58.200 0.013 0.000 0.965 164 S CB -0.029 63.174 63.200 0.006 0.000 0.798 164 S HN 0.465 nan 8.310 nan 0.000 0.488 165 E N 0.562 120.778 120.200 0.027 0.000 2.072 165 E HA -0.040 4.225 4.350 -0.142 0.000 0.190 165 E C 2.030 178.647 176.600 0.029 0.000 0.982 165 E CA 0.790 57.213 56.400 0.037 0.000 0.803 165 E CB -0.192 29.542 29.700 0.058 0.000 0.755 165 E HN 0.217 nan 8.360 nan 0.000 0.453 166 V N 1.941 121.869 119.914 0.024 0.000 2.332 166 V HA -0.256 3.779 4.120 -0.142 0.000 0.248 166 V C 2.298 178.419 176.094 0.046 0.000 1.055 166 V CA 1.496 63.809 62.300 0.021 0.000 1.038 166 V CB -0.392 31.454 31.823 0.038 0.000 0.651 166 V HN 0.276 nan 8.190 nan 0.000 0.450 167 L N -0.159 121.103 121.223 0.066 0.000 2.083 167 L HA -0.127 4.128 4.340 -0.142 0.000 0.209 167 L C 2.411 179.310 176.870 0.048 0.000 1.083 167 L CA 1.645 56.533 54.840 0.081 0.000 0.752 167 L CB -0.613 41.482 42.059 0.060 0.000 0.899 167 L HN 0.381 nan 8.230 nan 0.000 0.433 168 A N -1.515 121.323 122.820 0.030 0.000 2.238 168 A HA 0.157 4.392 4.320 -0.142 0.000 0.210 168 A C 1.028 178.618 177.584 0.010 0.000 1.179 168 A CA 0.035 52.083 52.037 0.019 0.000 0.827 168 A CB 0.042 19.054 19.000 0.019 0.000 0.856 168 A HN 0.287 nan 8.150 nan 0.000 0.488 169 S N -0.715 114.989 115.700 0.006 0.000 2.638 169 S HA 0.516 4.901 4.470 -0.142 0.000 0.298 169 S C -0.235 174.349 174.600 -0.027 0.000 1.111 169 S CA -0.534 57.664 58.200 -0.004 0.000 1.027 169 S CB 1.883 65.085 63.200 0.002 0.000 1.064 169 S HN 0.065 nan 8.310 nan 0.000 0.525 170 V N 1.909 121.806 119.914 -0.028 0.000 2.488 170 V HA 0.420 4.455 4.120 -0.142 0.000 0.277 170 V C 1.202 177.283 176.094 -0.021 0.000 1.046 170 V CA 0.104 62.380 62.300 -0.040 0.000 0.986 170 V CB 1.071 32.869 31.823 -0.041 0.000 0.989 170 V HN 1.150 nan 8.190 nan 0.000 0.475 171 G N 2.546 111.341 108.800 -0.009 0.000 3.277 171 G HA2 0.594 4.469 3.960 -0.142 0.000 0.243 171 G HA3 0.594 4.469 3.960 -0.142 0.000 0.243 171 G C 0.455 175.402 174.900 0.078 0.000 1.107 171 G CA 0.505 45.669 45.100 0.107 0.000 0.771 171 G HN 1.314 nan 8.290 nan 0.000 0.544 172 G N -0.759 108.030 108.800 -0.017 0.000 2.302 172 G HA2 0.374 4.249 3.960 -0.142 0.000 0.276 172 G HA3 0.374 4.249 3.960 -0.142 0.000 0.276 172 G C -1.179 173.691 174.900 -0.049 0.000 1.316 172 G CA -0.141 44.919 45.100 -0.067 0.000 0.988 172 G HN 0.731 nan 8.290 nan 0.000 0.479 173 S N -0.503 115.177 115.700 -0.033 0.000 2.540 173 S HA 0.724 5.109 4.470 -0.142 0.000 0.275 173 S C -0.525 174.108 174.600 0.055 0.000 1.123 173 S CA -0.440 57.766 58.200 0.010 0.000 0.907 173 S CB 1.794 65.004 63.200 0.018 0.000 1.081 173 S HN 0.934 nan 8.310 nan 0.000 0.476 174 M N 4.265 123.901 119.600 0.060 0.000 2.046 174 M HA 0.492 4.887 4.480 -0.142 0.000 0.309 174 M C -1.845 174.529 176.300 0.123 0.000 0.935 174 M CA -0.675 54.677 55.300 0.087 0.000 0.915 174 M CB 0.297 32.908 32.600 0.019 0.000 1.474 174 M HN 0.463 nan 8.290 nan 0.000 0.415 175 I N 6.444 127.123 120.570 0.182 0.000 2.297 175 I HA 0.295 4.380 4.170 -0.142 0.000 0.291 175 I C -0.100 176.152 176.117 0.225 0.000 1.033 175 I CA -0.508 60.900 61.300 0.180 0.000 1.253 175 I CB 0.625 38.742 38.000 0.195 0.000 1.396 175 I HN 0.620 nan 8.210 nan 0.000 0.476 176 I N 5.541 126.240 120.570 0.214 0.000 2.312 176 I HA 0.313 4.398 4.170 -0.142 0.000 0.291 176 I C 1.252 177.523 176.117 0.256 0.000 1.031 176 I CA 0.186 61.663 61.300 0.295 0.000 1.293 176 I CB 0.590 38.728 38.000 0.230 0.000 1.403 176 I HN 0.901 nan 8.210 nan 0.000 0.484 177 G N 4.475 113.470 108.800 0.325 0.000 2.175 177 G HA2 -0.112 3.763 3.960 -0.142 0.000 0.244 177 G HA3 -0.112 3.763 3.960 -0.142 0.000 0.244 177 G C 0.359 175.356 174.900 0.161 0.000 0.982 177 G CA -0.102 45.135 45.100 0.228 0.000 0.641 177 G HN 1.157 nan 8.290 nan 0.000 0.527 178 G N -1.227 107.663 108.800 0.150 0.000 2.489 178 G HA2 0.616 4.491 3.960 -0.142 0.000 0.305 178 G HA3 0.616 4.491 3.960 -0.142 0.000 0.305 178 G C -1.544 173.408 174.900 0.086 0.000 1.311 178 G CA -0.451 44.710 45.100 0.102 0.000 0.813 178 G HN 0.750 nan 8.290 nan 0.000 0.480 179 I N 1.208 121.809 120.570 0.051 0.000 2.436 179 I HA 0.311 4.396 4.170 -0.142 0.000 0.289 179 I C -1.220 174.862 176.117 -0.057 0.000 1.010 179 I CA -0.638 60.687 61.300 0.041 0.000 1.098 179 I CB 2.128 40.106 38.000 -0.037 0.000 1.266 179 I HN 0.360 nan 8.210 nan 0.000 0.434 180 D N 5.792 126.239 120.400 0.077 0.000 2.329 180 D HA 0.161 4.716 4.640 -0.142 0.000 0.232 180 D C 0.799 177.021 176.300 -0.130 0.000 1.088 180 D CA -0.287 53.673 54.000 -0.067 0.000 0.835 180 D CB 0.908 41.693 40.800 -0.026 0.000 1.078 180 D HN 0.522 nan 8.370 nan 0.000 0.495 181 H N 1.827 120.958 119.070 0.103 0.000 2.561 181 H HA -0.072 4.399 4.556 -0.141 0.000 0.278 181 H C 1.796 176.945 175.328 -0.298 0.000 1.014 181 H CA 0.775 56.789 56.048 -0.056 0.000 1.211 181 H CB 0.238 29.964 29.762 -0.060 0.000 1.365 181 H HN 0.394 nan 8.280 nan 0.000 0.594 182 S N 0.347 115.971 115.700 -0.127 0.000 2.562 182 S HA 0.024 4.409 4.470 -0.142 0.000 0.221 182 S C 1.838 176.313 174.600 -0.208 0.000 0.975 182 S CA -0.006 58.100 58.200 -0.157 0.000 0.918 182 S CB -0.398 62.744 63.200 -0.098 0.000 0.772 182 S HN 0.288 nan 8.310 nan 0.000 0.531 183 L N 0.366 121.413 121.223 -0.293 0.000 2.554 183 L HA 0.279 4.534 4.340 -0.142 0.000 0.226 183 L C 0.532 177.279 176.870 -0.204 0.000 1.137 183 L CA -0.043 54.567 54.840 -0.382 0.000 0.863 183 L CB -0.492 41.040 42.059 -0.877 0.000 0.985 183 L HN 0.594 nan 8.230 nan 0.000 0.451 184 Y N -2.332 117.848 120.300 -0.200 0.000 2.655 184 Y HA 0.683 5.149 4.550 -0.141 0.000 0.336 184 Y C -0.376 175.544 175.900 0.033 0.000 1.154 184 Y CA -1.587 56.502 58.100 -0.019 0.000 1.055 184 Y CB 0.925 39.456 38.460 0.118 0.000 1.295 184 Y HN -0.113 nan 8.280 nan 0.000 0.465 185 T N -1.071 113.593 114.554 0.184 0.000 2.916 185 T HA 0.788 5.053 4.350 -0.142 0.000 0.292 185 T C 0.320 175.164 174.700 0.239 0.000 1.055 185 T CA -0.257 61.889 62.100 0.076 0.000 1.009 185 T CB 1.105 70.009 68.868 0.059 0.000 1.118 185 T HN 2.319 nan 8.240 nan 0.000 0.497 186 G N 1.565 110.460 108.800 0.158 0.000 2.593 186 G HA2 -0.018 3.857 3.960 -0.142 0.000 0.237 186 G HA3 -0.018 3.857 3.960 -0.142 0.000 0.237 186 G C -0.251 174.826 174.900 0.295 0.000 1.312 186 G CA -0.263 44.957 45.100 0.200 0.000 0.896 186 G HN 1.273 nan 8.290 nan 0.000 0.574 187 S N -0.744 115.109 115.700 0.255 0.000 2.638 187 S HA 0.718 5.103 4.470 -0.142 0.000 0.298 187 S C 0.254 174.884 174.600 0.050 0.000 1.111 187 S CA -0.618 57.674 58.200 0.154 0.000 1.027 187 S CB 1.581 64.773 63.200 -0.013 0.000 1.064 187 S HN 0.659 nan 8.310 nan 0.000 0.525 188 L N 1.707 122.817 121.223 -0.188 0.000 2.292 188 L HA 0.404 4.659 4.340 -0.142 0.000 0.284 188 L C -1.214 175.305 176.870 -0.585 0.000 1.065 188 L CA -0.250 54.333 54.840 -0.427 0.000 0.806 188 L CB 0.596 42.313 42.059 -0.570 0.000 1.175 188 L HN 0.636 nan 8.230 nan 0.000 0.431 189 W N 2.586 123.478 121.300 -0.680 0.000 2.632 189 W HA 0.470 5.045 4.660 -0.141 0.000 0.328 189 W C -0.717 175.215 176.519 -0.979 0.000 1.044 189 W CA -0.237 56.564 57.345 -0.907 0.000 1.225 189 W CB 1.200 29.752 29.460 -1.513 0.000 1.396 189 W HN 0.197 nan 8.180 nan 0.000 0.499 190 Y N 1.301 121.421 120.300 -0.300 0.000 2.409 190 Y HA 0.564 5.029 4.550 -0.142 0.000 0.339 190 Y C 0.532 176.632 175.900 0.334 0.000 1.033 190 Y CA -0.810 57.289 58.100 -0.001 0.000 1.094 190 Y CB 2.237 40.666 38.460 -0.052 0.000 1.210 190 Y HN 0.164 nan 8.280 nan 0.000 0.456 191 T N 4.180 119.079 114.554 0.575 0.000 2.887 191 T HA 0.535 4.800 4.350 -0.142 0.000 0.288 191 T C -2.906 171.980 174.700 0.309 0.000 1.021 191 T CA -2.669 59.725 62.100 0.492 0.000 1.000 191 T CB 1.216 70.320 68.868 0.394 0.000 1.034 191 T HN 0.241 nan 8.240 nan 0.000 0.467 192 P HA 0.333 nan 4.420 nan 0.000 0.275 192 P C -0.573 176.837 177.300 0.184 0.000 1.228 192 P CA -0.302 62.904 63.100 0.176 0.000 0.786 192 P CB 0.355 32.138 31.700 0.139 0.000 0.927 193 I N 3.382 124.062 120.570 0.184 0.000 2.379 193 I HA 0.157 4.242 4.170 -0.142 0.000 0.290 193 I C 1.962 178.184 176.117 0.175 0.000 1.063 193 I CA -0.096 61.340 61.300 0.226 0.000 1.351 193 I CB 0.608 38.774 38.000 0.276 0.000 1.410 193 I HN 0.433 nan 8.210 nan 0.000 0.505 194 R N 5.297 125.913 120.500 0.194 0.000 2.096 194 R HA 0.032 4.287 4.340 -0.142 0.000 0.235 194 R C 0.697 177.066 176.300 0.114 0.000 1.127 194 R CA 1.276 57.469 56.100 0.155 0.000 0.968 194 R CB 0.318 30.730 30.300 0.186 0.000 0.861 194 R HN 0.556 nan 8.270 nan 0.000 0.440 195 R N 0.108 120.707 120.500 0.165 0.000 2.594 195 R HA 0.089 4.344 4.340 -0.142 0.000 0.265 195 R C -1.604 174.777 176.300 0.136 0.000 1.070 195 R CA -0.422 55.715 56.100 0.062 0.000 0.909 195 R CB 1.669 31.917 30.300 -0.086 0.000 1.243 195 R HN 0.093 nan 8.270 nan 0.000 0.455 196 E N 4.449 124.555 120.200 -0.155 0.000 1.856 196 E HA 0.076 4.341 4.350 -0.142 0.000 0.263 196 E C 0.002 176.508 176.600 -0.156 0.000 1.137 196 E CA 0.032 56.062 56.400 -0.616 0.000 1.007 196 E CB 0.257 29.219 29.700 -1.230 0.000 1.117 196 E HN 0.436 nan 8.360 nan 0.000 0.438 197 W N 1.567 122.823 121.300 -0.074 0.000 4.502 197 W HA 0.193 4.771 4.660 -0.136 0.000 0.167 197 W C -0.276 176.238 176.519 -0.008 0.000 3.449 197 W CA -0.304 57.027 57.345 -0.024 0.000 1.214 197 W CB -0.575 28.855 29.460 -0.049 0.000 2.088 197 W HN 0.042 nan 8.180 nan 0.000 0.386 198 Y N 0.550 120.605 120.300 -0.410 0.000 2.282 198 Y HA 0.299 4.769 4.550 -0.133 0.000 0.335 198 Y C -0.116 175.706 175.900 -0.129 0.000 1.335 198 Y CA -0.276 57.607 58.100 -0.361 0.000 1.529 198 Y CB 0.021 38.134 38.460 -0.578 0.000 1.429 198 Y HN -0.147 nan 8.280 nan 0.000 0.563 199 Y N 1.015 121.523 120.300 0.346 0.000 2.636 199 Y HA 0.128 4.591 4.550 -0.144 0.000 0.341 199 Y C 0.269 176.336 175.900 0.278 0.000 1.169 199 Y CA -0.307 58.017 58.100 0.374 0.000 1.498 199 Y CB -0.069 38.641 38.460 0.416 0.000 1.362 199 Y HN 0.409 nan 8.280 nan 0.000 0.494 200 E N 3.325 123.749 120.200 0.373 0.000 2.227 200 E HA 0.527 4.793 4.350 -0.142 0.000 0.282 200 E C -0.914 175.855 176.600 0.281 0.000 1.015 200 E CA -0.666 55.921 56.400 0.311 0.000 0.823 200 E CB 1.005 30.972 29.700 0.446 0.000 1.081 200 E HN 0.438 nan 8.360 nan 0.000 0.396 201 V N 1.497 121.540 119.914 0.215 0.000 3.156 201 V HA 0.651 4.686 4.120 -0.142 0.000 0.311 201 V C -0.555 175.617 176.094 0.130 0.000 1.208 201 V CA -0.987 61.416 62.300 0.172 0.000 1.063 201 V CB 1.650 33.563 31.823 0.152 0.000 1.098 201 V HN 0.649 nan 8.190 nan 0.000 0.452 202 I N 1.465 122.089 120.570 0.091 0.000 2.418 202 I HA 0.490 4.575 4.170 -0.142 0.000 0.287 202 I C -0.792 175.336 176.117 0.018 0.000 1.008 202 I CA -0.404 60.943 61.300 0.079 0.000 1.104 202 I CB 1.844 39.898 38.000 0.090 0.000 1.264 202 I HN 0.505 nan 8.210 nan 0.000 0.438 203 I N 6.646 127.235 120.570 0.032 0.000 2.365 203 I HA 0.125 4.210 4.170 -0.142 0.000 0.291 203 I C 1.097 177.258 176.117 0.073 0.000 1.004 203 I CA -0.209 61.075 61.300 -0.026 0.000 1.311 203 I CB 1.651 39.614 38.000 -0.061 0.000 1.401 203 I HN 0.493 nan 8.210 nan 0.000 0.491 204 V N 2.836 122.761 119.914 0.019 0.000 3.645 204 V HA 0.416 4.451 4.120 -0.142 0.000 0.275 204 V C 0.461 176.597 176.094 0.069 0.000 1.356 204 V CA 0.033 62.378 62.300 0.075 0.000 1.051 204 V CB -0.096 31.736 31.823 0.015 0.000 0.828 204 V HN 0.862 nan 8.190 nan 0.000 0.441 205 R N -0.433 120.019 120.500 -0.079 0.000 2.634 205 R HA 0.682 4.937 4.340 -0.142 0.000 0.263 205 R C -2.507 173.579 176.300 -0.356 0.000 1.060 205 R CA -0.365 55.608 56.100 -0.212 0.000 0.898 205 R CB 2.593 32.562 30.300 -0.553 0.000 1.253 205 R HN 0.036 nan 8.270 nan 0.000 0.461 206 V N 2.550 122.217 119.914 -0.412 0.000 2.638 206 V HA 0.487 4.522 4.120 -0.142 0.000 0.306 206 V C -0.833 175.175 176.094 -0.144 0.000 1.052 206 V CA -0.711 61.382 62.300 -0.346 0.000 0.885 206 V CB 2.040 33.494 31.823 -0.614 0.000 0.999 206 V HN 0.799 nan 8.190 nan 0.000 0.424 207 E N 4.097 124.264 120.200 -0.054 0.000 2.288 207 E HA 0.630 4.895 4.350 -0.142 0.000 0.268 207 E C -1.504 175.093 176.600 -0.005 0.000 0.885 207 E CA -0.833 55.558 56.400 -0.014 0.000 0.767 207 E CB 2.695 32.421 29.700 0.043 0.000 1.220 207 E HN 0.379 nan 8.360 nan 0.000 0.427 208 I N 2.979 123.554 120.570 0.007 0.000 2.410 208 I HA 0.202 4.287 4.170 -0.142 0.000 0.286 208 I C -0.203 175.944 176.117 0.050 0.000 1.009 208 I CA -0.705 60.614 61.300 0.031 0.000 1.111 208 I CB 1.014 39.025 38.000 0.018 0.000 1.262 208 I HN 0.595 nan 8.210 nan 0.000 0.443 209 N N 5.088 123.836 118.700 0.079 0.000 2.714 209 N HA -0.218 4.437 4.740 -0.142 0.000 0.252 209 N C 1.238 176.778 175.510 0.050 0.000 1.014 209 N CA 1.381 54.478 53.050 0.077 0.000 0.735 209 N CB -0.673 37.864 38.487 0.084 0.000 0.924 209 N HN 1.127 nan 8.380 nan 0.000 0.540 210 G N -1.130 107.696 108.800 0.042 0.000 2.245 210 G HA2 -0.391 3.485 3.960 -0.142 0.000 0.264 210 G HA3 -0.391 3.485 3.960 -0.142 0.000 0.264 210 G C -0.018 174.888 174.900 0.011 0.000 0.985 210 G CA 0.718 45.836 45.100 0.030 0.000 0.625 210 G HN 0.728 nan 8.290 nan 0.000 0.536 211 Q N 1.069 120.874 119.800 0.008 0.000 2.294 211 Q HA 0.446 4.701 4.340 -0.142 0.000 0.257 211 Q C -0.420 175.568 176.000 -0.020 0.000 0.955 211 Q CA -0.567 55.232 55.803 -0.007 0.000 0.936 211 Q CB 0.606 29.341 28.738 -0.004 0.000 1.188 211 Q HN 0.238 nan 8.270 nan 0.000 0.420 212 D N 3.607 123.984 120.400 -0.037 0.000 2.458 212 D HA -0.071 4.484 4.640 -0.142 0.000 0.243 212 D C 0.614 176.903 176.300 -0.018 0.000 1.146 212 D CA -0.052 53.918 54.000 -0.050 0.000 0.877 212 D CB 0.919 41.675 40.800 -0.072 0.000 1.176 212 D HN 0.619 nan 8.370 nan 0.000 0.461 213 L N 4.061 125.287 121.223 0.005 0.000 2.275 213 L HA 0.005 4.260 4.340 -0.142 0.000 0.215 213 L C 1.476 178.379 176.870 0.055 0.000 1.119 213 L CA 1.134 55.999 54.840 0.043 0.000 0.790 213 L CB -0.818 41.297 42.059 0.094 0.000 0.919 213 L HN 0.785 nan 8.230 nan 0.000 0.443 214 K N -0.460 119.973 120.400 0.055 0.000 3.096 214 K HA -0.235 4.001 4.320 -0.142 0.000 0.266 214 K C -0.197 176.397 176.600 -0.010 0.000 1.043 214 K CA 0.480 56.776 56.287 0.015 0.000 0.758 214 K CB -0.950 31.541 32.500 -0.014 0.000 1.260 214 K HN 0.333 nan 8.250 nan 0.000 0.481 215 M N 0.289 119.882 119.600 -0.013 0.000 2.573 215 M HA 0.165 4.560 4.480 -0.142 0.000 0.309 215 M C 0.253 176.376 176.300 -0.294 0.000 1.202 215 M CA -0.869 54.329 55.300 -0.170 0.000 0.975 215 M CB 0.785 33.240 32.600 -0.242 0.000 1.600 215 M HN 0.075 nan 8.290 nan 0.000 0.479 216 D N 0.932 121.166 120.400 -0.276 0.000 2.487 216 D HA -0.018 4.537 4.640 -0.142 0.000 0.243 216 D C 1.039 177.089 176.300 -0.416 0.000 1.154 216 D CA -0.264 53.590 54.000 -0.244 0.000 0.876 216 D CB 0.973 41.665 40.800 -0.180 0.000 1.161 216 D HN 0.791 nan 8.370 nan 0.000 0.478 217 c N 3.587 122.007 118.600 -0.299 0.000 2.422 217 c HA 0.002 4.488 4.570 -0.142 0.000 0.286 217 c C 2.233 176.210 174.090 -0.189 0.000 1.412 217 c CA 0.027 56.178 56.329 -0.298 0.000 1.786 217 c CB -0.814 41.710 42.510 0.024 0.000 1.835 217 c HN 0.687 nan 8.230 nan 0.000 0.533 218 K N 0.863 121.190 120.400 -0.123 0.000 2.147 218 K HA -0.115 4.120 4.320 -0.142 0.000 0.205 218 K C 2.210 178.793 176.600 -0.029 0.000 1.049 218 K CA 1.457 57.743 56.287 -0.000 0.000 0.936 218 K CB -0.103 32.417 32.500 0.032 0.000 0.722 218 K HN 0.533 nan 8.250 nan 0.000 0.446 219 E N -0.270 119.810 120.200 -0.201 0.000 2.204 219 E HA -0.198 4.067 4.350 -0.142 0.000 0.195 219 E C 1.703 178.297 176.600 -0.011 0.000 0.990 219 E CA 1.221 57.525 56.400 -0.161 0.000 0.821 219 E CB -0.171 29.369 29.700 -0.267 0.000 0.750 219 E HN 0.569 nan 8.360 nan 0.000 0.477 220 Y N 0.618 120.946 120.300 0.047 0.000 2.439 220 Y HA -0.025 4.436 4.550 -0.148 0.000 0.292 220 Y C 1.422 177.352 175.900 0.049 0.000 1.130 220 Y CA 0.271 58.393 58.100 0.037 0.000 1.254 220 Y CB 0.236 38.701 38.460 0.008 0.000 1.000 220 Y HN 0.015 nan 8.280 nan 0.000 0.554 221 N N -0.990 117.836 118.700 0.209 0.000 2.291 221 N HA -0.045 4.610 4.740 -0.142 0.000 0.244 221 N C -0.743 174.854 175.510 0.146 0.000 1.216 221 N CA -0.180 52.970 53.050 0.167 0.000 0.879 221 N CB 0.075 38.673 38.487 0.185 0.000 1.167 221 N HN 0.163 nan 8.380 nan 0.000 0.515 222 Y N 3.972 124.232 120.300 -0.066 0.000 2.828 222 Y HA -0.044 4.423 4.550 -0.140 0.000 0.364 222 Y C 1.206 176.911 175.900 -0.326 0.000 1.277 222 Y CA 0.268 58.200 58.100 -0.280 0.000 1.713 222 Y CB -0.573 37.735 38.460 -0.253 0.000 1.278 222 Y HN 0.322 nan 8.280 nan 0.000 0.502 223 D N 2.600 122.713 120.400 -0.478 0.000 2.277 223 D HA -0.197 4.358 4.640 -0.142 0.000 0.167 223 D C -0.899 175.450 176.300 0.082 0.000 0.974 223 D CA 1.187 55.000 54.000 -0.312 0.000 1.013 223 D CB -1.336 39.089 40.800 -0.626 0.000 1.086 223 D HN 0.787 nan 8.370 nan 0.000 0.498 224 K N -1.108 119.319 120.400 0.045 0.000 3.324 224 K HA 0.391 4.626 4.320 -0.142 0.000 0.384 224 K C -2.002 174.609 176.600 0.018 0.000 1.159 224 K CA -0.534 55.812 56.287 0.099 0.000 0.926 224 K CB 0.250 32.799 32.500 0.082 0.000 1.352 224 K HN -0.010 nan 8.250 nan 0.000 0.433 225 S N 1.432 117.164 115.700 0.053 0.000 2.647 225 S HA 0.685 5.070 4.470 -0.142 0.000 0.300 225 S C -0.533 174.090 174.600 0.037 0.000 1.129 225 S CA -0.832 57.387 58.200 0.031 0.000 1.029 225 S CB 0.605 63.844 63.200 0.065 0.000 1.007 225 S HN 0.569 nan 8.310 nan 0.000 0.484 226 I N -0.413 120.156 120.570 -0.001 0.000 2.892 226 I HA 0.809 4.894 4.170 -0.142 0.000 0.306 226 I C -1.142 175.055 176.117 0.134 0.000 1.078 226 I CA -1.260 60.074 61.300 0.056 0.000 1.032 226 I CB 1.797 39.745 38.000 -0.087 0.000 1.229 226 I HN 0.241 nan 8.210 nan 0.000 0.435 227 V N 2.857 122.922 119.914 0.253 0.000 2.370 227 V HA 0.384 4.419 4.120 -0.142 0.000 0.279 227 V C -0.872 175.405 176.094 0.305 0.000 1.029 227 V CA 0.079 62.546 62.300 0.278 0.000 0.870 227 V CB 0.967 32.971 31.823 0.302 0.000 0.984 227 V HN 0.754 nan 8.190 nan 0.000 0.451 228 D N 2.741 123.269 120.400 0.213 0.000 2.476 228 D HA 0.244 4.799 4.640 -0.142 0.000 0.251 228 D C 1.053 177.430 176.300 0.128 0.000 1.291 228 D CA -0.128 53.973 54.000 0.169 0.000 0.939 228 D CB 1.941 42.812 40.800 0.118 0.000 1.221 228 D HN 0.470 nan 8.370 nan 0.000 0.567 229 S N 1.410 117.173 115.700 0.106 0.000 2.474 229 S HA -0.013 4.372 4.470 -0.142 0.000 0.235 229 S C 1.710 176.346 174.600 0.060 0.000 0.997 229 S CA 0.612 58.857 58.200 0.075 0.000 0.949 229 S CB 0.067 63.276 63.200 0.016 0.000 0.766 229 S HN 0.420 nan 8.310 nan 0.000 0.517 230 G N 0.197 109.012 108.800 0.026 0.000 3.284 230 G HA2 0.347 4.223 3.960 -0.142 0.000 0.236 230 G HA3 0.347 4.223 3.960 -0.142 0.000 0.236 230 G C -0.076 174.822 174.900 -0.005 0.000 1.158 230 G CA -0.205 44.879 45.100 -0.027 0.000 0.774 230 G HN 0.437 nan 8.290 nan 0.000 0.545 231 T N 0.047 114.623 114.554 0.038 0.000 2.792 231 T HA 0.353 4.618 4.350 -0.142 0.000 0.280 231 T C 1.343 176.075 174.700 0.053 0.000 0.990 231 T CA -0.356 61.766 62.100 0.037 0.000 0.960 231 T CB 1.958 70.848 68.868 0.037 0.000 0.939 231 T HN -0.013 nan 8.240 nan 0.000 0.439 232 T N 3.506 118.086 114.554 0.043 0.000 2.643 232 T HA -0.050 4.215 4.350 -0.142 0.000 0.264 232 T C 1.163 175.892 174.700 0.048 0.000 1.045 232 T CA 1.134 63.265 62.100 0.053 0.000 1.155 232 T CB -0.137 68.753 68.868 0.036 0.000 0.863 232 T HN 0.440 nan 8.240 nan 0.000 0.420 233 N N 0.914 119.625 118.700 0.019 0.000 2.347 233 N HA 0.275 4.930 4.740 -0.142 0.000 0.253 233 N C -0.620 174.893 175.510 0.006 0.000 1.274 233 N CA -0.434 52.613 53.050 -0.005 0.000 0.941 233 N CB 0.205 38.666 38.487 -0.044 0.000 1.200 233 N HN 0.185 nan 8.380 nan 0.000 0.514 234 L N 1.474 122.689 121.223 -0.013 0.000 2.260 234 L HA 0.304 4.559 4.340 -0.142 0.000 0.289 234 L C -0.312 176.550 176.870 -0.013 0.000 1.057 234 L CA -0.394 54.447 54.840 0.001 0.000 0.811 234 L CB 0.130 42.184 42.059 -0.009 0.000 1.184 234 L HN 0.261 nan 8.230 nan 0.000 0.429 235 R N 6.110 126.607 120.500 -0.005 0.000 2.460 235 R HA 0.644 4.899 4.340 -0.142 0.000 0.303 235 R C -1.138 175.173 176.300 0.019 0.000 0.968 235 R CA -0.726 55.364 56.100 -0.016 0.000 0.889 235 R CB 2.084 32.360 30.300 -0.040 0.000 1.123 235 R HN 0.623 nan 8.270 nan 0.000 0.455 236 L N 3.349 124.610 121.223 0.062 0.000 2.370 236 L HA 0.482 4.737 4.340 -0.142 0.000 0.266 236 L C -2.320 174.620 176.870 0.116 0.000 1.002 236 L CA -2.562 52.347 54.840 0.116 0.000 0.818 236 L CB 2.324 44.506 42.059 0.205 0.000 1.325 236 L HN 0.237 nan 8.230 nan 0.000 0.418 237 P HA -0.039 nan 4.420 nan 0.000 0.265 237 P C 0.099 177.497 177.300 0.163 0.000 1.187 237 P CA -0.122 63.038 63.100 0.101 0.000 0.766 237 P CB 0.672 32.458 31.700 0.143 0.000 0.820 238 K N 4.658 125.139 120.400 0.135 0.000 2.071 238 K HA -0.266 3.969 4.320 -0.142 0.000 0.217 238 K C 1.396 178.120 176.600 0.207 0.000 1.054 238 K CA 2.216 58.608 56.287 0.175 0.000 0.937 238 K CB -0.627 31.945 32.500 0.121 0.000 0.719 238 K HN 0.286 nan 8.250 nan 0.000 0.454 239 K N -0.516 119.973 120.400 0.150 0.000 2.097 239 K HA -0.058 4.177 4.320 -0.142 0.000 0.206 239 K C 2.002 178.666 176.600 0.108 0.000 1.049 239 K CA 1.399 57.748 56.287 0.104 0.000 0.933 239 K CB -0.074 32.456 32.500 0.049 0.000 0.717 239 K HN 0.000 nan 8.250 nan 0.000 0.442 240 V N 0.952 120.955 119.914 0.148 0.000 2.453 240 V HA -0.210 3.825 4.120 -0.142 0.000 0.247 240 V C 1.915 178.092 176.094 0.138 0.000 1.048 240 V CA 1.441 63.842 62.300 0.169 0.000 1.049 240 V CB -0.522 31.451 31.823 0.250 0.000 0.672 240 V HN 0.216 nan 8.190 nan 0.000 0.457 241 F N 1.613 121.607 119.950 0.073 0.000 2.069 241 F HA -0.171 4.373 4.527 0.028 0.000 0.298 241 F C 2.468 178.312 175.800 0.073 0.000 1.113 241 F CA 1.972 60.016 58.000 0.073 0.000 1.214 241 F CB -0.265 38.778 39.000 0.072 0.000 0.978 241 F HN 0.101 nan 8.300 nan 0.000 0.474 242 E N 0.782 120.940 120.200 -0.070 0.000 2.058 242 E HA -0.207 4.058 4.350 -0.142 0.000 0.194 242 E C 2.439 178.930 176.600 -0.182 0.000 0.997 242 E CA 1.350 57.663 56.400 -0.147 0.000 0.801 242 E CB -1.109 28.610 29.700 0.030 0.000 0.746 242 E HN 0.506 nan 8.360 nan 0.000 0.450 243 A N 1.368 124.132 122.820 -0.093 0.000 1.902 243 A HA -0.069 4.166 4.320 -0.142 0.000 0.217 243 A C 2.422 179.936 177.584 -0.117 0.000 1.181 243 A CA 2.155 54.145 52.037 -0.078 0.000 0.623 243 A CB -0.611 18.380 19.000 -0.014 0.000 0.818 243 A HN 0.270 nan 8.150 nan 0.000 0.443 244 A N -0.547 122.195 122.820 -0.130 0.000 1.877 244 A HA -0.013 4.222 4.320 -0.142 0.000 0.216 244 A C 2.225 179.691 177.584 -0.195 0.000 1.186 244 A CA 1.809 53.769 52.037 -0.129 0.000 0.620 244 A CB -0.991 17.953 19.000 -0.093 0.000 0.822 244 A HN 0.400 nan 8.150 nan 0.000 0.443 245 V N 0.568 120.262 119.914 -0.366 0.000 2.343 245 V HA -0.248 3.787 4.120 -0.142 0.000 0.247 245 V C 2.528 178.365 176.094 -0.429 0.000 1.051 245 V CA 2.146 64.198 62.300 -0.414 0.000 1.036 245 V CB -0.626 30.848 31.823 -0.582 0.000 0.654 245 V HN 0.424 nan 8.190 nan 0.000 0.451 246 K N 0.075 120.283 120.400 -0.320 0.000 2.032 246 K HA -0.149 4.086 4.320 -0.142 0.000 0.209 246 K C 2.490 178.960 176.600 -0.216 0.000 1.048 246 K CA 1.871 58.003 56.287 -0.259 0.000 0.927 246 K CB -0.949 31.451 32.500 -0.166 0.000 0.712 246 K HN 0.473 nan 8.250 nan 0.000 0.441 247 S N 0.602 116.206 115.700 -0.160 0.000 2.387 247 S HA -0.009 4.376 4.470 -0.142 0.000 0.226 247 S C 2.046 176.596 174.600 -0.083 0.000 1.026 247 S CA 0.524 58.664 58.200 -0.100 0.000 0.972 247 S CB -0.107 63.055 63.200 -0.063 0.000 0.814 247 S HN 0.218 nan 8.310 nan 0.000 0.477 248 I N 0.988 121.498 120.570 -0.101 0.000 2.315 248 I HA -0.133 3.952 4.170 -0.142 0.000 0.248 248 I C 2.524 178.593 176.117 -0.081 0.000 1.117 248 I CA 1.070 62.376 61.300 0.011 0.000 1.404 248 I CB -0.233 37.851 38.000 0.140 0.000 1.071 248 I HN 0.241 nan 8.210 nan 0.000 0.419 249 K N 0.995 121.137 120.400 -0.431 0.000 2.057 249 K HA -0.131 4.104 4.320 -0.142 0.000 0.207 249 K C 2.298 178.804 176.600 -0.157 0.000 1.049 249 K CA 1.515 57.527 56.287 -0.459 0.000 0.931 249 K CB -0.270 31.818 32.500 -0.686 0.000 0.714 249 K HN 0.292 nan 8.250 nan 0.000 0.440 250 A N 1.513 124.247 122.820 -0.142 0.000 1.902 250 A HA -0.128 4.107 4.320 -0.142 0.000 0.217 250 A C 2.365 179.929 177.584 -0.034 0.000 1.181 250 A CA 1.890 53.880 52.037 -0.078 0.000 0.623 250 A CB -0.681 18.275 19.000 -0.074 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 A N 0.091 122.906 122.820 -0.008 0.000 1.930 251 A HA -0.024 4.211 4.320 -0.142 0.000 0.217 251 A C 2.208 179.804 177.584 0.019 0.000 1.175 251 A CA 2.001 54.054 52.037 0.026 0.000 0.627 251 A CB -0.695 18.350 19.000 0.075 0.000 0.815 251 A HN 1.037 nan 8.150 nan 0.000 0.443 252 S N -0.012 115.707 115.700 0.032 0.000 2.614 252 S HA 0.078 4.463 4.470 -0.142 0.000 0.230 252 S C 1.359 175.956 174.600 -0.004 0.000 0.952 252 S CA 0.626 58.798 58.200 -0.048 0.000 0.949 252 S CB -0.457 62.683 63.200 -0.099 0.000 0.786 252 S HN 0.776 nan 8.310 nan 0.000 0.478 253 S N 1.840 117.535 115.700 -0.009 0.000 2.537 253 S HA -0.159 4.226 4.470 -0.142 0.000 0.240 253 S C 1.867 176.430 174.600 -0.061 0.000 0.981 253 S CA 1.202 59.386 58.200 -0.027 0.000 0.948 253 S CB -1.458 61.720 63.200 -0.037 0.000 0.759 253 S HN 0.776 nan 8.310 nan 0.000 0.531 254 T N -1.201 113.312 114.554 -0.068 0.000 2.929 254 T HA 0.055 4.320 4.350 -0.142 0.000 0.271 254 T C 0.485 175.121 174.700 -0.106 0.000 1.085 254 T CA 0.720 62.776 62.100 -0.074 0.000 1.125 254 T CB -0.363 68.467 68.868 -0.064 0.000 0.874 254 T HN 0.608 nan 8.240 nan 0.000 0.494 255 E N 0.120 120.225 120.200 -0.159 0.000 2.288 255 E HA 0.525 4.790 4.350 -0.142 0.000 0.268 255 E C -0.981 175.286 176.600 -0.556 0.000 0.885 255 E CA -1.100 55.108 56.400 -0.321 0.000 0.767 255 E CB 1.441 30.977 29.700 -0.272 0.000 1.220 255 E HN -0.051 nan 8.360 nan 0.000 0.427 256 K N 1.927 121.935 120.400 -0.653 0.000 2.292 256 K HA 0.512 4.747 4.320 -0.142 0.000 0.257 256 K C -1.107 175.064 176.600 -0.715 0.000 0.940 256 K CA -0.475 55.507 56.287 -0.507 0.000 0.811 256 K CB 0.876 33.257 32.500 -0.199 0.000 1.120 256 K HN 0.356 nan 8.250 nan 0.000 0.428 257 F N 2.555 122.603 119.950 0.163 0.000 2.561 257 F HA 0.427 4.870 4.527 -0.140 0.000 0.321 257 F C -1.613 174.284 175.800 0.162 0.000 1.065 257 F CA -2.122 55.887 58.000 0.015 0.000 0.934 257 F CB 1.187 39.990 39.000 -0.327 0.000 1.215 257 F HN 0.322 nan 8.300 nan 0.000 0.471 258 P HA 0.035 nan 4.420 nan 0.000 0.269 258 P C -0.006 177.501 177.300 0.345 0.000 1.215 258 P CA -0.031 63.209 63.100 0.233 0.000 0.780 258 P CB 0.988 32.774 31.700 0.144 0.000 0.898 259 D N 2.024 122.612 120.400 0.314 0.000 2.190 259 D HA -0.138 4.417 4.640 -0.142 0.000 0.200 259 D C 2.085 178.562 176.300 0.295 0.000 0.992 259 D CA 1.833 56.044 54.000 0.351 0.000 0.854 259 D CB -0.645 40.294 40.800 0.233 0.000 0.936 259 D HN 0.619 nan 8.370 nan 0.000 0.462 260 G N 0.594 109.523 108.800 0.215 0.000 2.442 260 G HA2 -0.292 3.583 3.960 -0.142 0.000 0.219 260 G HA3 -0.292 3.583 3.960 -0.142 0.000 0.219 260 G C 1.415 176.415 174.900 0.167 0.000 1.141 260 G CA 0.396 45.597 45.100 0.168 0.000 0.763 260 G HN 0.255 nan 8.290 nan 0.000 0.554 261 F N 0.441 120.384 119.950 -0.011 0.000 2.075 261 F HA -0.008 4.444 4.527 -0.125 0.000 0.297 261 F C 2.283 177.961 175.800 -0.202 0.000 1.113 261 F CA 1.235 59.123 58.000 -0.187 0.000 1.218 261 F CB -0.434 38.313 39.000 -0.421 0.000 0.984 261 F HN 0.216 nan 8.300 nan 0.000 0.472 262 W N 0.565 121.846 121.300 -0.031 0.000 2.468 262 W HA -0.034 4.532 4.660 -0.158 0.000 0.262 262 W C 1.778 178.392 176.519 0.157 0.000 1.241 262 W CA 0.461 57.684 57.345 -0.203 0.000 1.232 262 W CB -0.482 28.933 29.460 -0.074 0.000 1.124 262 W HN 0.018 nan 8.180 nan 0.000 0.597 263 L N 0.273 121.679 121.223 0.306 0.000 2.591 263 L HA 0.268 4.523 4.340 -0.142 0.000 0.228 263 L C 1.891 178.861 176.870 0.168 0.000 1.133 263 L CA 0.643 55.642 54.840 0.266 0.000 0.880 263 L CB -0.814 41.358 42.059 0.190 0.000 1.033 263 L HN 0.247 nan 8.230 nan 0.000 0.450 264 G N 0.342 109.226 108.800 0.140 0.000 2.148 264 G HA2 -0.304 3.571 3.960 -0.142 0.000 0.254 264 G HA3 -0.304 3.571 3.960 -0.142 0.000 0.254 264 G C 0.721 175.651 174.900 0.049 0.000 0.981 264 G CA 0.675 45.818 45.100 0.073 0.000 0.670 264 G HN 0.498 nan 8.290 nan 0.000 0.528 265 E N -0.408 119.830 120.200 0.064 0.000 2.216 265 E HA 0.110 4.375 4.350 -0.142 0.000 0.192 265 E C 1.346 177.987 176.600 0.069 0.000 0.973 265 E CA 0.952 57.390 56.400 0.063 0.000 0.851 265 E CB 0.118 29.860 29.700 0.069 0.000 0.804 265 E HN 0.831 nan 8.360 nan 0.000 0.477 266 Q N 1.166 121.021 119.800 0.092 0.000 2.377 266 Q HA 0.439 4.694 4.340 -0.142 0.000 0.271 266 Q C -0.618 175.471 176.000 0.148 0.000 1.077 266 Q CA -1.206 54.657 55.803 0.100 0.000 0.820 266 Q CB 1.535 30.328 28.738 0.091 0.000 1.347 266 Q HN -0.019 nan 8.270 nan 0.000 0.444 267 L N 0.136 121.419 121.223 0.101 0.000 2.453 267 L HA 0.708 4.963 4.340 -0.142 0.000 0.261 267 L C -0.632 176.256 176.870 0.029 0.000 1.179 267 L CA -0.493 54.410 54.840 0.105 0.000 0.813 267 L CB 0.738 42.821 42.059 0.041 0.000 1.110 267 L HN 0.486 nan 8.230 nan 0.000 0.466 268 V N 0.255 120.139 119.914 -0.050 0.000 2.735 268 V HA 0.585 4.620 4.120 -0.142 0.000 0.310 268 V C -0.481 175.397 176.094 -0.360 0.000 1.061 268 V CA -0.321 61.766 62.300 -0.356 0.000 0.913 268 V CB 1.837 33.177 31.823 -0.805 0.000 1.005 268 V HN 1.086 nan 8.190 nan 0.000 0.428 269 c N 3.672 121.985 118.600 -0.478 0.000 2.634 269 c HA 0.713 5.198 4.570 -0.142 0.000 0.313 269 c C -0.842 172.986 174.090 -0.437 0.000 1.198 269 c CA -0.930 55.221 56.329 -0.296 0.000 1.605 269 c CB 1.648 44.068 42.510 -0.149 0.000 2.196 269 c HN 0.860 nan 8.230 nan 0.000 0.486 270 W N 0.733 122.061 121.300 0.047 0.000 2.950 270 W HA 0.387 4.960 4.660 -0.144 0.000 0.340 270 W C -0.759 175.774 176.519 0.022 0.000 1.139 270 W CA -0.481 56.884 57.345 0.033 0.000 1.188 270 W CB 1.337 30.813 29.460 0.027 0.000 1.426 270 W HN 0.658 nan 8.180 nan 0.000 0.531 271 Q N 1.101 121.050 119.800 0.248 0.000 2.333 271 Q HA 0.265 4.520 4.340 -0.142 0.000 0.299 271 Q C 0.415 176.499 176.000 0.141 0.000 1.067 271 Q CA 0.163 56.050 55.803 0.141 0.000 0.943 271 Q CB -0.002 28.804 28.738 0.113 0.000 1.233 271 Q HN 0.362 nan 8.270 nan 0.000 0.401 272 A N 2.044 124.921 122.820 0.095 0.000 2.591 272 A HA 0.333 4.568 4.320 -0.142 0.000 0.244 272 A C 1.470 179.105 177.584 0.085 0.000 1.031 272 A CA 0.713 52.800 52.037 0.083 0.000 0.767 272 A CB -1.015 18.013 19.000 0.046 0.000 0.942 272 A HN 1.346 nan 8.150 nan 0.000 0.514 273 G N 1.714 110.575 108.800 0.102 0.000 2.184 273 G HA2 -0.275 3.600 3.960 -0.142 0.000 0.264 273 G HA3 -0.275 3.600 3.960 -0.142 0.000 0.264 273 G C 0.862 175.805 174.900 0.072 0.000 0.975 273 G CA 1.412 46.570 45.100 0.097 0.000 0.642 273 G HN 2.228 nan 8.290 nan 0.000 0.536 274 T N -1.611 112.974 114.554 0.051 0.000 3.145 274 T HA 0.412 4.677 4.350 -0.142 0.000 0.255 274 T C 0.905 175.449 174.700 -0.261 0.000 1.039 274 T CA 0.890 62.973 62.100 -0.028 0.000 0.928 274 T CB 0.235 69.127 68.868 0.040 0.000 1.029 274 T HN 0.377 nan 8.240 nan 0.000 0.554 275 T N 5.858 120.190 114.554 -0.370 0.000 2.866 275 T HA 0.137 4.402 4.350 -0.142 0.000 0.293 275 T C -2.070 171.969 174.700 -1.101 0.000 1.005 275 T CA -0.449 61.029 62.100 -1.036 0.000 1.162 275 T CB 0.637 68.777 68.868 -1.214 0.000 0.968 275 T HN 0.260 nan 8.240 nan 0.000 0.530 276 P HA 0.132 nan 4.420 nan 0.000 0.212 276 P C 0.336 177.457 177.300 -0.299 0.000 1.816 276 P CA -0.415 62.345 63.100 -0.567 0.000 0.944 276 P CB -0.320 31.117 31.700 -0.437 0.000 1.896 277 W N 2.296 123.540 121.300 -0.094 0.000 2.290 277 W HA -0.320 4.253 4.660 -0.145 0.000 0.318 277 W C 2.116 178.707 176.519 0.120 0.000 1.248 277 W CA 1.828 59.183 57.345 0.016 0.000 1.263 277 W CB -1.684 27.767 29.460 -0.014 0.000 1.147 277 W HN 0.299 nan 8.180 nan 0.000 0.494 278 N N 1.452 120.311 118.700 0.265 0.000 2.443 278 N HA -0.188 4.467 4.740 -0.142 0.000 0.184 278 N C 1.361 176.932 175.510 0.101 0.000 1.037 278 N CA 1.929 55.076 53.050 0.161 0.000 0.896 278 N CB -0.974 37.541 38.487 0.047 0.000 0.959 278 N HN 0.461 nan 8.380 nan 0.000 0.442 279 I N -4.332 116.265 120.570 0.046 0.000 3.226 279 I HA 0.250 4.335 4.170 -0.142 0.000 0.277 279 I C -0.393 175.679 176.117 -0.076 0.000 1.243 279 I CA -0.214 61.045 61.300 -0.068 0.000 1.459 279 I CB -0.204 37.677 38.000 -0.198 0.000 1.093 279 I HN -0.169 nan 8.210 nan 0.000 0.453 280 F N 3.983 124.039 119.950 0.178 0.000 2.384 280 F HA 0.508 4.949 4.527 -0.143 0.000 0.338 280 F C -1.945 174.029 175.800 0.290 0.000 1.103 280 F CA -2.580 55.596 58.000 0.292 0.000 1.157 280 F CB 0.417 39.602 39.000 0.309 0.000 1.167 280 F HN -0.117 nan 8.300 nan 0.000 0.529 281 P HA 0.228 nan 4.420 nan 0.000 0.278 281 P C -0.788 176.764 177.300 0.421 0.000 1.258 281 P CA -0.303 63.013 63.100 0.359 0.000 0.811 281 P CB 1.620 33.476 31.700 0.259 0.000 1.063 282 V N -0.526 119.557 119.914 0.281 0.000 3.083 282 V HA 0.500 4.535 4.120 -0.142 0.000 0.306 282 V C 0.204 176.429 176.094 0.219 0.000 1.077 282 V CA -0.543 61.914 62.300 0.263 0.000 1.073 282 V CB 0.268 32.188 31.823 0.161 0.000 1.081 282 V HN 0.320 nan 8.190 nan 0.000 0.474 283 I N 1.743 122.429 120.570 0.193 0.000 2.498 283 I HA 0.477 4.562 4.170 -0.142 0.000 0.290 283 I C -0.250 175.890 176.117 0.038 0.000 1.032 283 I CA -0.156 61.199 61.300 0.091 0.000 1.073 283 I CB 2.166 40.198 38.000 0.054 0.000 1.251 283 I HN 0.694 nan 8.210 nan 0.000 0.426 284 S N 6.772 122.460 115.700 -0.020 0.000 2.473 284 S HA 0.647 5.032 4.470 -0.142 0.000 0.307 284 S C -0.522 173.995 174.600 -0.139 0.000 1.094 284 S CA -0.611 57.526 58.200 -0.105 0.000 1.070 284 S CB 1.342 64.463 63.200 -0.132 0.000 1.019 284 S HN 0.338 nan 8.310 nan 0.000 0.480 285 L N 3.623 124.698 121.223 -0.246 0.000 2.313 285 L HA 0.515 4.770 4.340 -0.142 0.000 0.283 285 L C -1.293 175.352 176.870 -0.376 0.000 1.013 285 L CA -0.793 53.885 54.840 -0.271 0.000 0.816 285 L CB 0.727 42.603 42.059 -0.306 0.000 1.236 285 L HN 0.598 nan 8.230 nan 0.000 0.419 286 Y N 3.767 123.810 120.300 -0.428 0.000 2.320 286 Y HA 0.557 5.021 4.550 -0.144 0.000 0.334 286 Y C 0.032 175.638 175.900 -0.489 0.000 1.055 286 Y CA -0.387 57.434 58.100 -0.465 0.000 1.143 286 Y CB 1.367 39.601 38.460 -0.377 0.000 1.193 286 Y HN 0.359 nan 8.280 nan 0.000 0.477 287 L N 3.961 124.823 121.223 -0.601 0.000 2.354 287 L HA 0.493 4.748 4.340 -0.142 0.000 0.269 287 L C -0.079 176.542 176.870 -0.415 0.000 1.005 287 L CA -1.072 53.411 54.840 -0.594 0.000 0.819 287 L CB 1.910 43.403 42.059 -0.942 0.000 1.311 287 L HN 0.610 nan 8.230 nan 0.000 0.423 288 M N 1.449 120.967 119.600 -0.137 0.000 2.251 288 M HA 0.186 4.581 4.480 -0.142 0.000 0.343 288 M C 0.506 176.895 176.300 0.150 0.000 1.245 288 M CA 0.441 55.756 55.300 0.025 0.000 1.061 288 M CB 0.621 33.260 32.600 0.066 0.000 1.723 288 M HN 0.738 nan 8.290 nan 0.000 0.449 289 G N 3.095 112.047 108.800 0.252 0.000 2.537 289 G HA2 0.246 4.121 3.960 -0.142 0.000 0.297 289 G HA3 0.246 4.121 3.960 -0.142 0.000 0.297 289 G C 0.018 175.093 174.900 0.292 0.000 1.310 289 G CA -0.430 44.925 45.100 0.425 0.000 1.027 289 G HN 0.887 nan 8.290 nan 0.000 0.505 290 E N -1.478 118.885 120.200 0.272 0.000 2.299 290 E HA 0.032 4.297 4.350 -0.142 0.000 0.193 290 E C 0.444 177.117 176.600 0.123 0.000 0.998 290 E CA 0.118 56.618 56.400 0.166 0.000 0.851 290 E CB 0.441 30.211 29.700 0.117 0.000 0.795 290 E HN 0.082 nan 8.360 nan 0.000 0.492 291 V N 2.389 122.388 119.914 0.141 0.000 2.509 291 V HA 0.048 4.083 4.120 -0.142 0.000 0.284 291 V C 0.391 176.550 176.094 0.109 0.000 1.047 291 V CA -0.395 61.970 62.300 0.107 0.000 0.952 291 V CB 1.526 33.415 31.823 0.110 0.000 0.988 291 V HN 0.102 nan 8.190 nan 0.000 0.469 292 T N 5.260 119.862 114.554 0.080 0.000 2.933 292 T HA 0.016 4.281 4.350 -0.142 0.000 0.306 292 T C 0.900 175.648 174.700 0.080 0.000 1.045 292 T CA 0.202 62.345 62.100 0.072 0.000 1.143 292 T CB -0.223 68.677 68.868 0.052 0.000 1.003 292 T HN 0.833 nan 8.240 nan 0.000 0.540 293 N N 0.601 119.348 118.700 0.079 0.000 2.741 293 N HA -0.172 4.483 4.740 -0.142 0.000 0.251 293 N C -0.187 175.388 175.510 0.108 0.000 1.112 293 N CA 0.945 54.043 53.050 0.081 0.000 0.750 293 N CB -0.841 37.684 38.487 0.063 0.000 1.119 293 N HN 0.840 nan 8.380 nan 0.000 0.561 294 Q N 0.287 120.170 119.800 0.137 0.000 2.353 294 Q HA 0.600 4.855 4.340 -0.142 0.000 0.268 294 Q C -0.559 175.579 176.000 0.229 0.000 1.045 294 Q CA -0.534 55.380 55.803 0.185 0.000 0.811 294 Q CB 1.484 30.345 28.738 0.204 0.000 1.305 294 Q HN 0.312 nan 8.270 nan 0.000 0.447 295 S N 2.163 118.024 115.700 0.267 0.000 2.704 295 S HA 0.881 5.266 4.470 -0.142 0.000 0.296 295 S C -0.884 173.938 174.600 0.370 0.000 1.138 295 S CA -0.704 57.653 58.200 0.263 0.000 0.875 295 S CB 1.209 64.523 63.200 0.191 0.000 1.151 295 S HN 0.581 nan 8.310 nan 0.000 0.500 296 F N -1.391 118.613 119.950 0.089 0.000 2.664 296 F HA 0.869 5.312 4.527 -0.140 0.000 0.317 296 F C -0.723 174.905 175.800 -0.286 0.000 1.108 296 F CA -1.286 56.623 58.000 -0.151 0.000 0.957 296 F CB 1.374 40.054 39.000 -0.533 0.000 1.365 296 F HN 0.953 nan 8.300 nan 0.000 0.475 297 R N 2.065 122.372 120.500 -0.322 0.000 2.807 297 R HA 0.861 5.116 4.340 -0.142 0.000 0.276 297 R C -1.490 174.543 176.300 -0.445 0.000 0.979 297 R CA -0.956 54.693 56.100 -0.752 0.000 0.928 297 R CB 2.546 31.971 30.300 -1.459 0.000 1.191 297 R HN 0.994 nan 8.270 nan 0.000 0.471 298 I N -0.878 119.373 120.570 -0.532 0.000 2.474 298 I HA 0.536 4.621 4.170 -0.142 0.000 0.294 298 I C -1.119 174.872 176.117 -0.211 0.000 1.005 298 I CA -0.738 60.279 61.300 -0.472 0.000 1.113 298 I CB 2.575 39.939 38.000 -1.059 0.000 1.289 298 I HN 0.518 nan 8.210 nan 0.000 0.436 299 T N 7.363 121.962 114.554 0.075 0.000 2.812 299 T HA 0.626 4.891 4.350 -0.142 0.000 0.282 299 T C -0.123 174.718 174.700 0.236 0.000 0.990 299 T CA -0.444 61.720 62.100 0.107 0.000 0.960 299 T CB 1.472 70.356 68.868 0.027 0.000 0.948 299 T HN 0.656 nan 8.240 nan 0.000 0.438 300 I N 0.739 121.432 120.570 0.206 0.000 2.863 300 I HA 0.755 4.840 4.170 -0.142 0.000 0.311 300 I C -0.982 175.230 176.117 0.158 0.000 1.026 300 I CA -1.386 60.003 61.300 0.148 0.000 1.077 300 I CB 1.305 39.423 38.000 0.196 0.000 1.262 300 I HN 0.413 nan 8.210 nan 0.000 0.461 301 L N 1.912 123.179 121.223 0.074 0.000 2.304 301 L HA 0.539 4.794 4.340 -0.142 0.000 0.268 301 L C -1.635 175.114 176.870 -0.202 0.000 1.010 301 L CA -1.744 53.114 54.840 0.031 0.000 0.813 301 L CB 1.601 43.636 42.059 -0.040 0.000 1.315 301 L HN 0.420 nan 8.230 nan 0.000 0.445 302 P HA -0.139 nan 4.420 nan 0.000 0.222 302 P C 0.857 177.848 177.300 -0.515 0.000 1.147 302 P CA 1.069 63.555 63.100 -1.024 0.000 0.790 302 P CB 0.321 31.799 31.700 -0.370 0.000 0.780 303 Q N -0.557 118.974 119.800 -0.449 0.000 2.364 303 Q HA -0.147 4.108 4.340 -0.142 0.000 0.207 303 Q C 2.150 178.007 176.000 -0.237 0.000 0.970 303 Q CA 1.392 56.866 55.803 -0.548 0.000 0.888 303 Q CB -0.385 27.915 28.738 -0.730 0.000 0.951 303 Q HN 0.280 nan 8.270 nan 0.000 0.469 304 Q N -1.702 117.985 119.800 -0.188 0.000 2.200 304 Q HA -0.025 4.230 4.340 -0.142 0.000 0.197 304 Q C 1.231 177.238 176.000 0.013 0.000 0.953 304 Q CA 0.926 56.696 55.803 -0.056 0.000 0.851 304 Q CB 0.015 28.750 28.738 -0.006 0.000 0.938 304 Q HN 0.671 nan 8.270 nan 0.000 0.488 305 Y N -1.423 118.890 120.300 0.022 0.000 2.490 305 Y HA 0.385 4.852 4.550 -0.139 0.000 0.281 305 Y C -0.151 175.742 175.900 -0.012 0.000 1.174 305 Y CA -0.260 57.831 58.100 -0.015 0.000 1.295 305 Y CB -0.087 38.354 38.460 -0.032 0.000 1.062 305 Y HN -0.164 nan 8.280 nan 0.000 0.522 306 L N 3.193 124.385 121.223 -0.053 0.000 2.277 306 L HA 0.419 4.674 4.340 -0.142 0.000 0.284 306 L C 0.018 177.024 176.870 0.226 0.000 1.028 306 L CA -0.611 54.261 54.840 0.053 0.000 0.835 306 L CB 1.241 43.156 42.059 -0.242 0.000 1.215 306 L HN 0.114 nan 8.230 nan 0.000 0.425 307 R N 5.472 126.123 120.500 0.252 0.000 2.216 307 R HA 0.321 4.576 4.340 -0.142 0.000 0.332 307 R C -2.397 174.075 176.300 0.286 0.000 1.056 307 R CA -1.467 54.772 56.100 0.232 0.000 0.901 307 R CB 0.924 31.299 30.300 0.125 0.000 1.039 307 R HN 0.222 nan 8.270 nan 0.000 0.456 308 P HA -0.053 nan 4.420 nan 0.000 0.268 308 P C -1.075 176.211 177.300 -0.023 0.000 1.204 308 P CA -0.087 63.024 63.100 0.018 0.000 0.768 308 P CB 0.921 32.645 31.700 0.039 0.000 0.842 309 V N -0.234 119.624 119.914 -0.093 0.000 3.007 309 V HA 0.627 4.662 4.120 -0.142 0.000 0.311 309 V C -0.409 175.645 176.094 -0.066 0.000 1.120 309 V CA -1.375 60.898 62.300 -0.046 0.000 0.980 309 V CB 2.150 33.968 31.823 -0.009 0.000 1.033 309 V HN 0.202 nan 8.190 nan 0.000 0.429 310 E N 2.041 122.219 120.200 -0.036 0.000 2.338 310 E HA 0.246 4.511 4.350 -0.142 0.000 0.272 310 E C -0.170 176.411 176.600 -0.032 0.000 1.029 310 E CA 0.127 56.509 56.400 -0.030 0.000 0.872 310 E CB 0.817 30.507 29.700 -0.016 0.000 1.015 310 E HN 0.866 nan 8.360 nan 0.000 0.417 311 D N 2.180 122.560 120.400 -0.035 0.000 2.364 311 D HA -0.060 4.495 4.640 -0.142 0.000 0.236 311 D C 0.939 177.226 176.300 -0.021 0.000 1.221 311 D CA -0.017 53.964 54.000 -0.032 0.000 0.891 311 D CB 1.042 41.824 40.800 -0.029 0.000 1.190 311 D HN 0.256 nan 8.370 nan 0.000 0.449 312 V N 1.449 121.351 119.914 -0.019 0.000 2.515 312 V HA -0.131 3.904 4.120 -0.142 0.000 0.250 312 V C 1.708 177.795 176.094 -0.012 0.000 1.058 312 V CA 2.129 64.421 62.300 -0.013 0.000 1.064 312 V CB -0.598 31.218 31.823 -0.012 0.000 0.675 312 V HN 0.643 nan 8.190 nan 0.000 0.461 313 A N -0.448 122.364 122.820 -0.013 0.000 2.545 313 A HA 0.331 4.566 4.320 -0.142 0.000 0.277 313 A C 1.312 178.890 177.584 -0.010 0.000 1.301 313 A CA 0.699 52.730 52.037 -0.011 0.000 0.935 313 A CB -0.627 18.366 19.000 -0.010 0.000 1.093 313 A HN 0.879 nan 8.150 nan 0.000 0.519 314 T N -1.450 113.097 114.554 -0.012 0.000 3.830 314 T HA -0.272 3.993 4.350 -0.142 0.000 0.351 314 T C 0.671 175.366 174.700 -0.009 0.000 0.758 314 T CA 0.924 63.018 62.100 -0.010 0.000 1.857 314 T CB -2.969 65.895 68.868 -0.007 0.000 1.864 314 T HN 1.787 nan 8.240 nan 0.000 0.772 315 S N -0.057 115.637 115.700 -0.010 0.000 2.632 315 S HA 0.226 4.611 4.470 -0.142 0.000 0.254 315 S C 1.065 175.661 174.600 -0.005 0.000 1.291 315 S CA 0.009 58.204 58.200 -0.007 0.000 0.974 315 S CB 0.499 63.695 63.200 -0.008 0.000 1.016 315 S HN 0.615 nan 8.310 nan 0.000 0.579 316 Q N 0.179 119.978 119.800 -0.001 0.000 2.320 316 Q HA 0.181 4.436 4.340 -0.142 0.000 0.201 316 Q C -0.674 175.335 176.000 0.016 0.000 0.910 316 Q CA -0.137 55.668 55.803 0.003 0.000 0.946 316 Q CB 0.044 28.784 28.738 0.003 0.000 1.062 316 Q HN 0.587 nan 8.270 nan 0.000 0.503 317 D N 1.155 121.564 120.400 0.016 0.000 2.368 317 D HA 0.034 4.589 4.640 -0.142 0.000 0.240 317 D C -0.508 175.810 176.300 0.031 0.000 1.169 317 D CA 0.359 54.381 54.000 0.037 0.000 0.906 317 D CB 0.649 41.460 40.800 0.019 0.000 1.187 317 D HN -0.057 nan 8.370 nan 0.000 0.435 318 D N 0.564 121.016 120.400 0.086 0.000 2.329 318 D HA 0.264 4.819 4.640 -0.142 0.000 0.232 318 D C -0.399 175.878 176.300 -0.039 0.000 1.088 318 D CA -0.188 53.833 54.000 0.034 0.000 0.835 318 D CB 0.684 41.599 40.800 0.192 0.000 1.078 318 D HN 0.187 nan 8.370 nan 0.000 0.495 319 c N 2.536 120.937 118.600 -0.331 0.000 2.667 319 c HA 0.740 5.225 4.570 -0.142 0.000 0.323 319 c C -0.698 172.983 174.090 -0.681 0.000 1.214 319 c CA -0.780 55.370 56.329 -0.298 0.000 1.721 319 c CB 0.456 42.886 42.510 -0.134 0.000 2.275 319 c HN 0.569 nan 8.230 nan 0.000 0.491 320 Y N -0.632 119.729 120.300 0.103 0.000 2.638 320 Y HA 0.580 5.043 4.550 -0.145 0.000 0.335 320 Y C -0.207 175.788 175.900 0.158 0.000 1.155 320 Y CA -1.031 57.150 58.100 0.135 0.000 1.046 320 Y CB 1.172 39.737 38.460 0.175 0.000 1.303 320 Y HN 0.463 nan 8.280 nan 0.000 0.460 321 K N 0.679 121.267 120.400 0.314 0.000 2.328 321 K HA 0.458 4.693 4.320 -0.142 0.000 0.246 321 K C -1.653 175.049 176.600 0.170 0.000 0.955 321 K CA -0.994 55.421 56.287 0.214 0.000 0.817 321 K CB 2.047 34.614 32.500 0.112 0.000 1.208 321 K HN 0.531 nan 8.250 nan 0.000 0.432 322 F N 1.968 121.735 119.950 -0.305 0.000 2.466 322 F HA 0.203 4.640 4.527 -0.151 0.000 0.363 322 F C 0.378 176.118 175.800 -0.100 0.000 1.109 322 F CA -0.623 57.140 58.000 -0.395 0.000 1.161 322 F CB 0.432 38.815 39.000 -1.028 0.000 1.117 322 F HN 0.596 nan 8.300 nan 0.000 0.539 323 A N 8.025 130.690 122.820 -0.258 0.000 2.734 323 A HA 0.387 4.622 4.320 -0.142 0.000 0.279 323 A C 0.086 177.477 177.584 -0.322 0.000 1.386 323 A CA -0.182 51.736 52.037 -0.198 0.000 0.987 323 A CB -1.205 17.776 19.000 -0.033 0.000 1.041 323 A HN 0.625 nan 8.150 nan 0.000 0.569 324 I N 1.054 121.220 120.570 -0.674 0.000 2.436 324 I HA 0.402 4.487 4.170 -0.142 0.000 0.289 324 I C -0.040 176.007 176.117 -0.116 0.000 1.010 324 I CA -0.364 60.672 61.300 -0.441 0.000 1.098 324 I CB 2.275 39.885 38.000 -0.650 0.000 1.266 324 I HN 0.319 nan 8.210 nan 0.000 0.434 325 S N 4.638 120.295 115.700 -0.072 0.000 2.651 325 S HA 0.520 4.906 4.470 -0.142 0.000 0.279 325 S C -0.929 173.338 174.600 -0.555 0.000 1.148 325 S CA -1.044 56.960 58.200 -0.327 0.000 0.837 325 S CB 1.873 64.940 63.200 -0.222 0.000 1.138 325 S HN 0.612 nan 8.310 nan 0.000 0.478 326 Q N 0.567 119.758 119.800 -1.015 0.000 2.417 326 Q HA 0.647 4.902 4.340 -0.142 0.000 0.241 326 Q C -0.400 175.451 176.000 -0.249 0.000 1.008 326 Q CA -0.560 54.874 55.803 -0.615 0.000 0.901 326 Q CB 0.763 29.149 28.738 -0.586 0.000 1.259 326 Q HN 0.597 nan 8.270 nan 0.000 0.489 327 S N -0.381 115.247 115.700 -0.119 0.000 2.549 327 S HA 0.346 4.731 4.470 -0.142 0.000 0.280 327 S C -0.171 174.386 174.600 -0.072 0.000 1.109 327 S CA -0.267 57.881 58.200 -0.087 0.000 0.905 327 S CB 1.654 64.811 63.200 -0.071 0.000 1.081 327 S HN 0.697 nan 8.310 nan 0.000 0.477 328 S N 1.005 116.656 115.700 -0.081 0.000 2.559 328 S HA 0.143 4.528 4.470 -0.142 0.000 0.226 328 S C 0.715 175.230 174.600 -0.141 0.000 1.000 328 S CA 0.417 58.563 58.200 -0.089 0.000 0.948 328 S CB -0.091 63.075 63.200 -0.057 0.000 0.870 328 S HN 0.902 nan 8.310 nan 0.000 0.497 329 T N -1.709 112.758 114.554 -0.144 0.000 3.380 329 T HA 0.628 4.893 4.350 -0.142 0.000 0.289 329 T C 0.797 175.375 174.700 -0.203 0.000 1.012 329 T CA 0.049 62.044 62.100 -0.175 0.000 0.944 329 T CB -0.013 68.772 68.868 -0.140 0.000 1.172 329 T HN 1.243 nan 8.240 nan 0.000 0.502 330 G N 1.174 109.855 108.800 -0.199 0.000 2.685 330 G HA2 -0.063 3.813 3.960 -0.142 0.000 0.387 330 G HA3 -0.063 3.813 3.960 -0.142 0.000 0.387 330 G C -0.403 174.446 174.900 -0.085 0.000 1.324 330 G CA -0.637 44.370 45.100 -0.154 0.000 0.878 330 G HN 0.536 nan 8.290 nan 0.000 0.527 331 T N 0.051 114.582 114.554 -0.038 0.000 2.901 331 T HA 0.476 4.741 4.350 -0.142 0.000 0.301 331 T C 0.377 175.055 174.700 -0.035 0.000 1.012 331 T CA 0.310 62.404 62.100 -0.011 0.000 1.135 331 T CB 1.248 70.131 68.868 0.024 0.000 0.936 331 T HN 1.196 nan 8.240 nan 0.000 0.539 332 V N 4.943 124.845 119.914 -0.020 0.000 2.409 332 V HA 0.301 4.336 4.120 -0.142 0.000 0.290 332 V C -0.029 176.081 176.094 0.028 0.000 1.017 332 V CA -0.688 61.606 62.300 -0.010 0.000 0.841 332 V CB 1.329 33.139 31.823 -0.022 0.000 1.003 332 V HN 0.900 nan 8.190 nan 0.000 0.426 333 M N 4.536 124.172 119.600 0.059 0.000 2.725 333 M HA 0.361 4.756 4.480 -0.142 0.000 0.322 333 M C 1.048 177.419 176.300 0.119 0.000 1.393 333 M CA 0.204 55.559 55.300 0.092 0.000 1.452 333 M CB 0.393 33.065 32.600 0.119 0.000 1.242 333 M HN 0.804 nan 8.290 nan 0.000 0.487 334 G N 0.934 109.791 108.800 0.094 0.000 2.508 334 G HA2 0.446 4.321 3.960 -0.142 0.000 0.278 334 G HA3 0.446 4.321 3.960 -0.142 0.000 0.278 334 G C 0.906 175.879 174.900 0.121 0.000 1.389 334 G CA 0.001 45.160 45.100 0.098 0.000 1.050 334 G HN 0.713 nan 8.290 nan 0.000 0.522 335 A N -1.131 121.762 122.820 0.121 0.000 1.978 335 A HA -0.047 4.188 4.320 -0.142 0.000 0.220 335 A C 2.531 180.192 177.584 0.128 0.000 1.170 335 A CA 2.863 54.985 52.037 0.141 0.000 0.636 335 A CB -0.904 18.227 19.000 0.218 0.000 0.810 335 A HN 1.327 nan 8.150 nan 0.000 0.448 336 V N -2.765 117.217 119.914 0.113 0.000 2.809 336 V HA -0.112 3.923 4.120 -0.142 0.000 0.256 336 V C 1.950 178.115 176.094 0.117 0.000 1.080 336 V CA 1.389 63.751 62.300 0.102 0.000 1.102 336 V CB -0.774 31.102 31.823 0.089 0.000 0.705 336 V HN 0.370 nan 8.190 nan 0.000 0.475 337 I N 0.040 120.702 120.570 0.153 0.000 2.339 337 I HA 0.018 4.103 4.170 -0.142 0.000 0.245 337 I C 2.603 178.906 176.117 0.311 0.000 1.096 337 I CA 1.541 62.985 61.300 0.240 0.000 1.408 337 I CB -0.975 37.164 38.000 0.233 0.000 1.092 337 I HN 0.291 nan 8.210 nan 0.000 0.423 338 M N 0.079 119.826 119.600 0.245 0.000 2.279 338 M HA -0.189 4.206 4.480 -0.142 0.000 0.264 338 M C 1.809 178.171 176.300 0.104 0.000 1.062 338 M CA 1.387 56.824 55.300 0.227 0.000 1.099 338 M CB -0.498 32.188 32.600 0.143 0.000 1.394 338 M HN 0.219 nan 8.290 nan 0.000 0.426 339 E N 0.013 120.235 120.200 0.036 0.000 2.338 339 E HA -0.094 4.171 4.350 -0.142 0.000 0.197 339 E C 1.991 178.521 176.600 -0.117 0.000 1.007 339 E CA 0.724 57.104 56.400 -0.033 0.000 0.849 339 E CB -0.103 29.598 29.700 0.002 0.000 0.774 339 E HN 0.615 nan 8.360 nan 0.000 0.506 340 G N -0.122 108.501 108.800 -0.294 0.000 2.683 340 G HA2 0.034 3.909 3.960 -0.142 0.000 0.213 340 G HA3 0.034 3.909 3.960 -0.142 0.000 0.213 340 G C 0.201 174.436 174.900 -1.107 0.000 1.142 340 G CA 0.045 44.650 45.100 -0.826 0.000 0.793 340 G HN 0.008 nan 8.290 nan 0.000 0.534 341 F N -2.374 117.623 119.950 0.078 0.000 2.613 341 F HA 0.492 4.932 4.527 -0.145 0.000 0.314 341 F C -0.921 174.951 175.800 0.121 0.000 1.075 341 F CA -1.856 56.208 58.000 0.106 0.000 0.945 341 F CB 1.320 40.427 39.000 0.179 0.000 1.310 341 F HN -0.108 nan 8.300 nan 0.000 0.467 342 Y N 2.159 122.548 120.300 0.149 0.000 2.365 342 Y HA 0.626 5.091 4.550 -0.142 0.000 0.340 342 Y C -0.918 174.888 175.900 -0.156 0.000 1.016 342 Y CA -1.463 56.638 58.100 0.001 0.000 1.196 342 Y CB 0.735 39.200 38.460 0.009 0.000 1.167 342 Y HN 0.312 nan 8.280 nan 0.000 0.509 343 V N 7.449 127.112 119.914 -0.419 0.000 2.384 343 V HA 0.346 4.381 4.120 -0.142 0.000 0.287 343 V C -0.632 174.916 176.094 -0.909 0.000 1.020 343 V CA -1.041 60.785 62.300 -0.789 0.000 0.850 343 V CB 1.331 32.749 31.823 -0.676 0.000 0.987 343 V HN 0.548 nan 8.190 nan 0.000 0.436 344 V N 5.632 124.931 119.914 -1.025 0.000 2.333 344 V HA 0.395 4.430 4.120 -0.142 0.000 0.274 344 V C -0.348 175.267 176.094 -0.798 0.000 1.028 344 V CA -0.261 61.573 62.300 -0.776 0.000 0.851 344 V CB 0.848 32.324 31.823 -0.579 0.000 1.000 344 V HN 0.714 nan 8.190 nan 0.000 0.456 345 F N 2.978 122.427 119.950 -0.835 0.000 2.451 345 F HA 0.266 4.706 4.527 -0.145 0.000 0.356 345 F C 0.852 176.273 175.800 -0.630 0.000 1.178 345 F CA -0.399 57.032 58.000 -0.948 0.000 1.210 345 F CB 0.403 38.279 39.000 -1.874 0.000 1.504 345 F HN 0.431 nan 8.300 nan 0.000 0.598 346 D N 3.034 123.313 120.400 -0.201 0.000 2.517 346 D HA 0.098 4.653 4.640 -0.142 0.000 0.220 346 D C 1.400 177.715 176.300 0.024 0.000 1.158 346 D CA 0.065 54.019 54.000 -0.077 0.000 0.992 346 D CB 0.258 41.025 40.800 -0.054 0.000 1.058 346 D HN 0.437 nan 8.370 nan 0.000 0.516 347 R N 1.639 122.183 120.500 0.074 0.000 2.081 347 R HA -0.121 4.134 4.340 -0.142 0.000 0.235 347 R C 2.144 178.554 176.300 0.183 0.000 1.131 347 R CA 1.500 57.740 56.100 0.232 0.000 0.960 347 R CB -0.094 30.378 30.300 0.287 0.000 0.856 347 R HN 0.373 nan 8.270 nan 0.000 0.436 348 A N 1.255 124.151 122.820 0.127 0.000 1.908 348 A HA -0.168 4.067 4.320 -0.142 0.000 0.218 348 A C 1.720 179.335 177.584 0.052 0.000 1.181 348 A CA 1.379 53.472 52.037 0.093 0.000 0.627 348 A CB -0.243 18.800 19.000 0.072 0.000 0.818 348 A HN 0.236 nan 8.150 nan 0.000 0.445 349 R N -1.439 119.073 120.500 0.019 0.000 2.507 349 R HA 0.208 4.463 4.340 -0.142 0.000 0.298 349 R C -0.077 176.229 176.300 0.009 0.000 0.999 349 R CA 0.098 56.188 56.100 -0.018 0.000 1.082 349 R CB 0.020 30.261 30.300 -0.099 0.000 1.246 349 R HN 0.484 nan 8.270 nan 0.000 0.553 350 K N 2.186 122.626 120.400 0.067 0.000 3.311 350 K HA -0.242 3.994 4.320 -0.142 0.000 0.270 350 K C -0.957 175.709 176.600 0.109 0.000 0.927 350 K CA 0.863 57.214 56.287 0.105 0.000 0.706 350 K CB -0.614 31.926 32.500 0.066 0.000 1.418 350 K HN 0.458 nan 8.250 nan 0.000 0.459 351 R N -0.207 120.355 120.500 0.104 0.000 2.734 351 R HA 0.603 4.858 4.340 -0.142 0.000 0.271 351 R C -0.967 175.400 176.300 0.111 0.000 1.021 351 R CA -1.146 55.032 56.100 0.130 0.000 0.893 351 R CB 1.108 31.461 30.300 0.089 0.000 1.244 351 R HN 0.071 nan 8.270 nan 0.000 0.464 352 I N 0.913 121.558 120.570 0.124 0.000 2.436 352 I HA 0.443 4.528 4.170 -0.142 0.000 0.289 352 I C 0.045 176.076 176.117 -0.143 0.000 1.010 352 I CA -0.907 60.292 61.300 -0.167 0.000 1.098 352 I CB 2.332 40.166 38.000 -0.276 0.000 1.266 352 I HN 0.863 nan 8.210 nan 0.000 0.434 353 G N 5.383 113.844 108.800 -0.564 0.000 2.371 353 G HA2 0.709 4.584 3.960 -0.142 0.000 0.326 353 G HA3 0.709 4.584 3.960 -0.142 0.000 0.326 353 G C -1.292 173.058 174.900 -0.917 0.000 1.127 353 G CA -0.196 44.275 45.100 -1.048 0.000 0.885 353 G HN 0.321 nan 8.290 nan 0.000 0.477 354 F N 0.638 120.248 119.950 -0.566 0.000 2.540 354 F HA 0.739 5.180 4.527 -0.144 0.000 0.317 354 F C 0.368 176.013 175.800 -0.258 0.000 1.104 354 F CA -0.620 57.167 58.000 -0.353 0.000 0.913 354 F CB 2.756 41.587 39.000 -0.282 0.000 1.170 354 F HN 0.716 nan 8.300 nan 0.000 0.450 355 A N 1.580 124.446 122.820 0.077 0.000 2.549 355 A HA 0.722 4.957 4.320 -0.142 0.000 0.297 355 A C -1.335 176.489 177.584 0.400 0.000 1.061 355 A CA -0.860 51.278 52.037 0.168 0.000 0.690 355 A CB 1.089 20.040 19.000 -0.082 0.000 1.287 355 A HN 0.468 nan 8.150 nan 0.000 0.402 356 V N 1.780 121.919 119.914 0.374 0.000 2.584 356 V HA 0.176 4.211 4.120 -0.142 0.000 0.303 356 V C 1.231 177.456 176.094 0.218 0.000 1.035 356 V CA 0.691 63.128 62.300 0.229 0.000 1.172 356 V CB 0.967 32.852 31.823 0.103 0.000 0.896 356 V HN 0.939 nan 8.190 nan 0.000 0.486 357 S N 4.063 119.827 115.700 0.107 0.000 2.565 357 S HA 0.430 4.815 4.470 -0.142 0.000 0.276 357 S C 1.236 175.958 174.600 0.203 0.000 1.326 357 S CA -0.172 58.127 58.200 0.165 0.000 1.045 357 S CB 1.349 64.604 63.200 0.092 0.000 0.918 357 S HN 1.005 nan 8.310 nan 0.000 0.505 358 A N 2.976 125.858 122.820 0.103 0.000 2.216 358 A HA 0.013 4.248 4.320 -0.142 0.000 0.214 358 A C 1.741 179.337 177.584 0.020 0.000 1.160 358 A CA 1.062 53.128 52.037 0.050 0.000 0.725 358 A CB -1.092 17.893 19.000 -0.026 0.000 0.784 358 A HN 1.242 nan 8.150 nan 0.000 0.472 359 c N -0.940 117.675 118.600 0.025 0.000 2.994 359 c HA 0.370 4.855 4.570 -0.142 0.000 0.284 359 c C 0.770 174.850 174.090 -0.018 0.000 1.404 359 c CA -0.356 55.960 56.329 -0.022 0.000 1.775 359 c CB -1.888 40.601 42.510 -0.035 0.000 2.458 359 c HN 0.656 nan 8.230 nan 0.000 0.593 360 H N 0.575 119.615 119.070 -0.049 0.000 2.707 360 H HA 0.495 4.965 4.556 -0.142 0.000 0.359 360 H C -0.756 174.550 175.328 -0.037 0.000 1.113 360 H CA 0.013 56.011 56.048 -0.084 0.000 1.422 360 H CB 0.905 30.573 29.762 -0.156 0.000 1.443 360 H HN 0.176 nan 8.280 nan 0.000 0.591 361 V N 6.071 125.916 119.914 -0.115 0.000 2.583 361 V HA 0.177 4.213 4.120 -0.142 0.000 0.287 361 V C 0.649 176.598 176.094 -0.242 0.000 1.051 361 V CA -0.019 62.129 62.300 -0.254 0.000 1.010 361 V CB 0.510 32.202 31.823 -0.219 0.000 0.988 361 V HN 1.044 nan 8.190 nan 0.000 0.478 362 H N 2.530 121.379 119.070 -0.367 0.000 3.110 362 H HA 0.673 5.143 4.556 -0.142 0.000 0.277 362 H C -1.446 173.690 175.328 -0.320 0.000 1.571 362 H CA -0.773 55.090 56.048 -0.310 0.000 1.206 362 H CB 1.711 31.363 29.762 -0.184 0.000 1.852 362 H HN 0.634 nan 8.280 nan 0.000 0.629 363 D N -1.412 118.910 120.400 -0.129 0.000 2.758 363 D HA 0.091 4.646 4.640 -0.142 0.000 0.262 363 D C 0.924 177.199 176.300 -0.041 0.000 1.113 363 D CA -0.507 53.392 54.000 -0.168 0.000 1.114 363 D CB 0.803 41.540 40.800 -0.104 0.000 1.363 363 D HN 0.644 nan 8.370 nan 0.000 0.617 364 E N -0.456 119.576 120.200 -0.280 0.000 2.481 364 E HA -0.026 4.239 4.350 -0.142 0.000 0.195 364 E C 0.755 177.051 176.600 -0.507 0.000 1.047 364 E CA 0.568 56.710 56.400 -0.430 0.000 0.867 364 E CB -0.362 28.960 29.700 -0.630 0.000 0.858 364 E HN 0.514 nan 8.360 nan 0.000 0.513 365 F N 0.958 120.950 119.950 0.070 0.000 2.678 365 F HA 0.334 4.776 4.527 -0.143 0.000 0.291 365 F C 1.270 177.104 175.800 0.056 0.000 1.123 365 F CA -0.198 57.838 58.000 0.060 0.000 1.395 365 F CB 0.521 39.559 39.000 0.063 0.000 1.121 365 F HN -0.227 nan 8.300 nan 0.000 0.592 366 R N -0.802 119.814 120.500 0.194 0.000 2.774 366 R HA 0.574 4.829 4.340 -0.142 0.000 0.272 366 R C -1.016 175.333 176.300 0.082 0.000 1.000 366 R CA -0.617 55.563 56.100 0.133 0.000 0.906 366 R CB 2.176 32.564 30.300 0.148 0.000 1.227 366 R HN -0.178 nan 8.270 nan 0.000 0.468 367 T N -0.289 114.289 114.554 0.039 0.000 2.896 367 T HA 0.649 4.914 4.350 -0.142 0.000 0.297 367 T C -0.763 173.937 174.700 -0.001 0.000 1.108 367 T CA -0.378 61.741 62.100 0.032 0.000 1.004 367 T CB 1.635 70.440 68.868 -0.105 0.000 1.159 367 T HN 0.680 nan 8.240 nan 0.000 0.499 368 A N 1.545 124.255 122.820 -0.182 0.000 2.386 368 A HA 0.761 4.996 4.320 -0.142 0.000 0.246 368 A C 0.385 177.878 177.584 -0.152 0.000 1.089 368 A CA 0.179 52.016 52.037 -0.334 0.000 0.790 368 A CB -0.399 18.053 19.000 -0.913 0.000 1.042 368 A HN 1.505 nan 8.150 nan 0.000 0.497 369 A N -0.400 122.446 122.820 0.045 0.000 2.572 369 A HA 0.651 4.886 4.320 -0.142 0.000 0.295 369 A C -1.301 176.380 177.584 0.161 0.000 1.072 369 A CA -0.400 51.688 52.037 0.086 0.000 0.691 369 A CB 1.515 20.537 19.000 0.035 0.000 1.291 369 A HN 1.422 nan 8.150 nan 0.000 0.404 370 V N 1.678 121.652 119.914 0.099 0.000 2.524 370 V HA 0.539 4.574 4.120 -0.142 0.000 0.297 370 V C -0.630 175.394 176.094 -0.116 0.000 1.035 370 V CA -0.305 61.996 62.300 0.003 0.000 0.867 370 V CB 1.300 33.180 31.823 0.095 0.000 1.004 370 V HN 0.972 nan 8.190 nan 0.000 0.426 371 E N 2.377 122.414 120.200 -0.271 0.000 2.367 371 E HA 0.872 5.137 4.350 -0.142 0.000 0.273 371 E C -0.130 176.059 176.600 -0.685 0.000 0.903 371 E CA -0.780 55.410 56.400 -0.350 0.000 0.764 371 E CB 2.987 32.642 29.700 -0.076 0.000 1.252 371 E HN 0.876 nan 8.360 nan 0.000 0.446 372 G N 1.311 109.544 108.800 -0.946 0.000 2.506 372 G HA2 0.514 4.389 3.960 -0.142 0.000 0.292 372 G HA3 0.514 4.389 3.960 -0.142 0.000 0.292 372 G C -2.989 171.537 174.900 -0.623 0.000 1.425 372 G CA -0.767 43.607 45.100 -1.209 0.000 0.788 372 G HN 0.373 nan 8.290 nan 0.000 0.490 373 P HA 0.794 nan 4.420 nan 0.000 0.287 373 P C -1.637 175.270 177.300 -0.655 0.000 1.292 373 P CA -0.701 62.169 63.100 -0.383 0.000 0.879 373 P CB 1.867 33.623 31.700 0.093 0.000 1.214 374 F N -1.080 118.903 119.950 0.056 0.000 2.520 374 F HA 0.294 4.737 4.527 -0.140 0.000 0.322 374 F C 0.264 176.107 175.800 0.071 0.000 1.103 374 F CA -1.124 56.919 58.000 0.072 0.000 0.926 374 F CB 1.973 41.048 39.000 0.124 0.000 1.154 374 F HN -0.099 nan 8.300 nan 0.000 0.453 375 V N 2.704 122.738 119.914 0.201 0.000 2.415 375 V HA 0.265 4.300 4.120 -0.142 0.000 0.267 375 V C -0.160 176.009 176.094 0.126 0.000 1.042 375 V CA 0.170 62.551 62.300 0.134 0.000 1.000 375 V CB 0.453 32.330 31.823 0.090 0.000 1.015 375 V HN 0.814 nan 8.190 nan 0.000 0.478 376 T N 6.982 121.603 114.554 0.112 0.000 2.824 376 T HA 0.671 4.936 4.350 -0.142 0.000 0.282 376 T C -0.395 174.337 174.700 0.053 0.000 0.993 376 T CA -0.469 61.673 62.100 0.070 0.000 0.967 376 T CB 1.444 70.360 68.868 0.079 0.000 0.960 376 T HN 0.301 nan 8.240 nan 0.000 0.441 377 L N 1.652 122.893 121.223 0.030 0.000 2.334 377 L HA 0.494 4.749 4.340 -0.142 0.000 0.270 377 L C 0.036 176.919 176.870 0.021 0.000 1.018 377 L CA -1.109 53.748 54.840 0.027 0.000 0.811 377 L CB 0.775 42.845 42.059 0.019 0.000 1.271 377 L HN 0.649 nan 8.230 nan 0.000 0.443 378 D N 1.812 122.226 120.400 0.022 0.000 2.720 378 D HA -0.223 4.332 4.640 -0.142 0.000 0.229 378 D C 1.077 177.391 176.300 0.024 0.000 1.198 378 D CA 0.803 54.815 54.000 0.019 0.000 0.639 378 D CB -0.336 40.470 40.800 0.009 0.000 1.003 378 D HN 0.591 nan 8.370 nan 0.000 0.411 379 M N -0.587 119.034 119.600 0.034 0.000 2.229 379 M HA -0.166 4.229 4.480 -0.142 0.000 0.264 379 M C 2.049 178.376 176.300 0.046 0.000 1.063 379 M CA 1.222 56.547 55.300 0.041 0.000 1.114 379 M CB -0.088 32.542 32.600 0.051 0.000 1.387 379 M HN -0.072 nan 8.290 nan 0.000 0.420 380 E N 1.075 121.301 120.200 0.042 0.000 2.333 380 E HA -0.176 4.089 4.350 -0.142 0.000 0.198 380 E C 1.090 177.713 176.600 0.038 0.000 1.007 380 E CA 1.176 57.602 56.400 0.043 0.000 0.845 380 E CB -0.257 29.464 29.700 0.034 0.000 0.766 380 E HN 0.347 nan 8.360 nan 0.000 0.507 381 D N -1.063 119.354 120.400 0.028 0.000 2.264 381 D HA -0.109 4.446 4.640 -0.142 0.000 0.208 381 D C 1.387 177.708 176.300 0.035 0.000 0.966 381 D CA 0.709 54.721 54.000 0.021 0.000 0.864 381 D CB -0.317 40.487 40.800 0.008 0.000 0.933 381 D HN 0.306 nan 8.370 nan 0.000 0.499 382 c N 0.594 119.223 118.600 0.048 0.000 2.448 382 c HA 0.180 4.665 4.570 -0.142 0.000 0.280 382 c C 1.649 175.807 174.090 0.112 0.000 1.398 382 c CA -0.156 56.214 56.329 0.068 0.000 1.774 382 c CB -1.063 41.494 42.510 0.078 0.000 1.888 382 c HN 0.225 nan 8.230 nan 0.000 0.519 383 G N -0.967 107.898 108.800 0.108 0.000 2.442 383 G HA2 0.370 4.245 3.960 -0.142 0.000 0.249 383 G HA3 0.370 4.245 3.960 -0.142 0.000 0.249 383 G C -0.986 174.021 174.900 0.179 0.000 1.263 383 G CA 0.055 45.241 45.100 0.144 0.000 0.846 383 G HN 0.425 nan 8.290 nan 0.000 0.555 384 Y N 2.585 122.947 120.300 0.104 0.000 2.323 384 Y HA 0.396 4.868 4.550 -0.130 0.000 0.331 384 Y C 0.297 176.254 175.900 0.096 0.000 1.092 384 Y CA -0.834 57.336 58.100 0.116 0.000 1.150 384 Y CB 0.979 39.552 38.460 0.188 0.000 1.200 384 Y HN 0.497 nan 8.280 nan 0.000 0.472 385 N N 0.000 118.340 118.700 -0.599 0.000 1.763 385 N HA 0.000 4.655 4.740 -0.142 0.000 0.220 385 N CA 0.000 52.804 53.050 -0.410 0.000 0.885 385 N CB 0.000 38.337 38.487 -0.251 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667