REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3duy_1_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 SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXXXDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.663 176.600 0.105 0.000 1.382 1 E CA 0.000 56.452 56.400 0.087 0.000 0.976 1 E CB 0.000 29.754 29.700 0.090 0.000 0.812 2 M N 1.051 120.706 119.600 0.091 0.000 2.465 2 M HA 0.162 4.648 4.480 0.010 0.000 0.249 2 M C 0.467 176.804 176.300 0.062 0.000 1.130 2 M CA 0.253 55.610 55.300 0.095 0.000 1.067 2 M CB 1.046 33.711 32.600 0.107 0.000 1.394 2 M HN -0.194 nan 8.290 nan 0.000 0.483 3 V N 2.749 122.690 119.914 0.045 0.000 2.694 3 V HA -0.107 4.019 4.120 0.010 0.000 0.306 3 V C 0.355 176.444 176.094 -0.008 0.000 1.054 3 V CA 0.658 62.971 62.300 0.021 0.000 1.161 3 V CB 0.153 31.982 31.823 0.010 0.000 0.916 3 V HN 0.545 nan 8.190 nan 0.000 0.490 4 D N 2.578 122.969 120.400 -0.015 0.000 2.945 4 D HA -0.172 4.474 4.640 0.010 0.000 0.225 4 D C 0.954 177.209 176.300 -0.075 0.000 1.158 4 D CA 1.236 55.212 54.000 -0.040 0.000 0.805 4 D CB -1.059 39.712 40.800 -0.048 0.000 1.098 4 D HN 0.942 nan 8.370 nan 0.000 0.426 5 N N 0.230 118.900 118.700 -0.051 0.000 2.398 5 N HA -0.037 4.710 4.740 0.010 0.000 0.188 5 N C 0.418 175.902 175.510 -0.043 0.000 1.122 5 N CA 0.228 53.240 53.050 -0.063 0.000 0.866 5 N CB 0.094 38.598 38.487 0.028 0.000 0.970 5 N HN 0.349 nan 8.380 nan 0.000 0.462 6 L N 0.229 121.423 121.223 -0.049 0.000 2.325 6 L HA 0.541 4.888 4.340 0.010 0.000 0.278 6 L C 0.436 177.216 176.870 -0.150 0.000 1.023 6 L CA -0.827 53.968 54.840 -0.076 0.000 0.811 6 L CB 1.657 43.718 42.059 0.003 0.000 1.249 6 L HN -0.052 nan 8.230 nan 0.000 0.431 7 R N 0.623 120.876 120.500 -0.411 0.000 2.905 7 R HA 0.903 5.249 4.340 0.010 0.000 0.260 7 R C -0.616 175.245 176.300 -0.731 0.000 1.086 7 R CA -0.952 54.845 56.100 -0.504 0.000 0.978 7 R CB 2.326 32.326 30.300 -0.500 0.000 1.215 7 R HN 0.811 nan 8.270 nan 0.000 0.480 8 G N 0.317 108.851 108.800 -0.443 0.000 2.349 8 G HA2 0.278 4.244 3.960 0.010 0.000 0.294 8 G HA3 0.278 4.244 3.960 0.010 0.000 0.294 8 G C -1.859 172.968 174.900 -0.121 0.000 1.380 8 G CA -0.850 44.087 45.100 -0.273 0.000 0.811 8 G HN 0.265 nan 8.290 nan 0.000 0.519 9 K N 0.479 120.845 120.400 -0.056 0.000 2.292 9 K HA 0.594 4.920 4.320 0.010 0.000 0.257 9 K C 0.104 176.641 176.600 -0.104 0.000 0.940 9 K CA -0.607 55.645 56.287 -0.058 0.000 0.811 9 K CB 2.122 34.621 32.500 -0.001 0.000 1.120 9 K HN 0.570 nan 8.250 nan 0.000 0.428 10 S N 1.182 116.825 115.700 -0.095 0.000 2.702 10 S HA 0.052 4.529 4.470 0.010 0.000 0.314 10 S C 1.266 175.842 174.600 -0.040 0.000 1.244 10 S CA 1.605 59.760 58.200 -0.074 0.000 1.058 10 S CB -0.424 62.759 63.200 -0.028 0.000 0.783 10 S HN 0.903 nan 8.310 nan 0.000 0.503 11 G N 4.013 112.798 108.800 -0.026 0.000 2.184 11 G HA2 -0.248 3.718 3.960 0.010 0.000 0.264 11 G HA3 -0.248 3.718 3.960 0.010 0.000 0.264 11 G C 0.450 175.361 174.900 0.019 0.000 0.975 11 G CA 0.708 45.812 45.100 0.007 0.000 0.642 11 G HN 0.751 nan 8.290 nan 0.000 0.536 12 Q N -0.437 119.372 119.800 0.015 0.000 2.164 12 Q HA 0.465 4.811 4.340 0.010 0.000 0.226 12 Q C 0.980 177.107 176.000 0.211 0.000 0.813 12 Q CA 0.306 56.171 55.803 0.104 0.000 0.978 12 Q CB 1.681 30.467 28.738 0.079 0.000 1.149 12 Q HN 1.674 nan 8.270 nan 0.000 0.489 13 G N 0.808 109.633 108.800 0.041 0.000 2.629 13 G HA2 -0.197 3.769 3.960 0.010 0.000 0.686 13 G HA3 -0.197 3.769 3.960 0.010 0.000 0.686 13 G C -1.462 173.377 174.900 -0.102 0.000 1.232 13 G CA -1.007 44.097 45.100 0.007 0.000 0.803 13 G HN 0.110 nan 8.290 nan 0.000 0.638 14 Y N 0.245 120.517 120.300 -0.046 0.000 2.341 14 Y HA 0.682 5.238 4.550 0.010 0.000 0.337 14 Y C 0.657 176.512 175.900 -0.076 0.000 1.014 14 Y CA -0.333 57.715 58.100 -0.086 0.000 1.111 14 Y CB 1.742 40.142 38.460 -0.100 0.000 1.194 14 Y HN 0.791 nan 8.280 nan 0.000 0.462 15 Y N 0.354 120.692 120.300 0.063 0.000 2.536 15 Y HA 0.829 5.385 4.550 0.010 0.000 0.347 15 Y C -1.555 174.371 175.900 0.043 0.000 1.000 15 Y CA -1.712 56.395 58.100 0.010 0.000 1.051 15 Y CB 0.951 39.450 38.460 0.064 0.000 1.259 15 Y HN 0.429 nan 8.280 nan 0.000 0.468 16 V N 1.780 121.817 119.914 0.206 0.000 2.815 16 V HA 0.417 4.544 4.120 0.010 0.000 0.314 16 V C -0.751 175.462 176.094 0.200 0.000 1.064 16 V CA -0.870 61.512 62.300 0.136 0.000 0.952 16 V CB 1.823 33.667 31.823 0.036 0.000 1.020 16 V HN 0.989 nan 8.190 nan 0.000 0.439 17 E N 4.908 125.223 120.200 0.192 0.000 2.313 17 E HA 0.512 4.868 4.350 0.010 0.000 0.276 17 E C -0.875 175.780 176.600 0.091 0.000 1.031 17 E CA -0.316 56.187 56.400 0.172 0.000 0.857 17 E CB 0.977 30.803 29.700 0.210 0.000 1.040 17 E HN 0.682 nan 8.360 nan 0.000 0.408 18 M N 1.931 121.568 119.600 0.063 0.000 2.631 18 M HA 0.345 4.831 4.480 0.010 0.000 0.288 18 M C -0.666 175.654 176.300 0.033 0.000 1.260 18 M CA -0.975 54.337 55.300 0.020 0.000 0.842 18 M CB 2.480 35.067 32.600 -0.022 0.000 1.743 18 M HN 0.546 nan 8.290 nan 0.000 0.461 19 T N -0.379 114.190 114.554 0.026 0.000 2.876 19 T HA 0.809 5.165 4.350 0.010 0.000 0.289 19 T C -0.692 174.034 174.700 0.042 0.000 1.014 19 T CA -0.793 61.327 62.100 0.033 0.000 0.986 19 T CB 1.503 70.388 68.868 0.028 0.000 1.021 19 T HN 0.672 nan 8.240 nan 0.000 0.458 20 V N -0.780 119.152 119.914 0.030 0.000 2.735 20 V HA 1.003 5.129 4.120 0.010 0.000 0.310 20 V C 0.501 176.655 176.094 0.099 0.000 1.061 20 V CA 0.081 62.393 62.300 0.020 0.000 0.913 20 V CB 0.585 32.292 31.823 -0.193 0.000 1.005 20 V HN 2.003 nan 8.190 nan 0.000 0.428 21 G N 3.013 111.898 108.800 0.142 0.000 2.756 21 G HA2 0.138 4.104 3.960 0.010 0.000 0.678 21 G HA3 0.138 4.104 3.960 0.010 0.000 0.678 21 G C -0.452 174.523 174.900 0.124 0.000 1.349 21 G CA -0.336 44.879 45.100 0.192 0.000 0.847 21 G HN 1.869 nan 8.290 nan 0.000 0.548 22 S N 2.299 118.067 115.700 0.113 0.000 2.707 22 S HA 0.722 5.198 4.470 0.010 0.000 0.303 22 S C -2.226 172.410 174.600 0.061 0.000 1.132 22 S CA -0.749 57.496 58.200 0.075 0.000 1.046 22 S CB 2.675 65.915 63.200 0.067 0.000 1.004 22 S HN 0.822 nan 8.310 nan 0.000 0.483 23 P HA 0.307 nan 4.420 nan 0.000 0.272 23 P C -2.921 174.408 177.300 0.049 0.000 1.240 23 P CA -1.703 61.421 63.100 0.039 0.000 0.791 23 P CB -0.835 30.879 31.700 0.024 0.000 0.978 24 P HA 0.100 nan 4.420 nan 0.000 0.263 24 P C -0.500 176.826 177.300 0.044 0.000 1.195 24 P CA 0.619 63.747 63.100 0.046 0.000 0.762 24 P CB 0.092 31.810 31.700 0.031 0.000 0.799 25 Q N 1.640 121.477 119.800 0.062 0.000 2.290 25 Q HA 0.326 4.672 4.340 0.010 0.000 0.259 25 Q C -0.229 175.795 176.000 0.040 0.000 0.941 25 Q CA -0.440 55.395 55.803 0.054 0.000 0.912 25 Q CB 1.050 29.848 28.738 0.101 0.000 1.244 25 Q HN 0.340 nan 8.270 nan 0.000 0.441 26 T N 3.828 118.399 114.554 0.027 0.000 2.817 26 T HA 0.521 4.877 4.350 0.010 0.000 0.293 26 T C -0.263 174.455 174.700 0.030 0.000 0.964 26 T CA -0.235 61.883 62.100 0.030 0.000 1.085 26 T CB 0.277 69.163 68.868 0.029 0.000 0.921 26 T HN 0.329 nan 8.240 nan 0.000 0.502 27 L N 3.204 124.452 121.223 0.042 0.000 2.434 27 L HA 0.500 4.847 4.340 0.010 0.000 0.260 27 L C -0.443 176.468 176.870 0.069 0.000 0.983 27 L CA -1.277 53.590 54.840 0.045 0.000 0.820 27 L CB 2.118 44.201 42.059 0.040 0.000 1.361 27 L HN 0.432 nan 8.230 nan 0.000 0.410 28 N N 2.728 121.459 118.700 0.052 0.000 2.434 28 N HA 0.498 5.244 4.740 0.010 0.000 0.272 28 N C -1.020 174.567 175.510 0.130 0.000 1.040 28 N CA -0.311 52.781 53.050 0.070 0.000 0.956 28 N CB 1.763 40.128 38.487 -0.204 0.000 1.108 28 N HN 0.296 nan 8.380 nan 0.000 0.481 29 I N 2.624 123.295 120.570 0.169 0.000 2.418 29 I HA 0.257 4.434 4.170 0.010 0.000 0.287 29 I C 0.204 176.338 176.117 0.028 0.000 1.008 29 I CA -0.858 60.515 61.300 0.121 0.000 1.104 29 I CB 1.469 39.537 38.000 0.113 0.000 1.264 29 I HN 0.318 nan 8.210 nan 0.000 0.438 30 L N 7.977 129.079 121.223 -0.203 0.000 2.453 30 L HA 0.199 4.546 4.340 0.010 0.000 0.272 30 L C 0.175 176.898 176.870 -0.244 0.000 1.182 30 L CA -0.104 54.479 54.840 -0.428 0.000 0.858 30 L CB 0.871 42.250 42.059 -1.133 0.000 1.120 30 L HN 0.473 nan 8.230 nan 0.000 0.474 31 V N 1.673 121.484 119.914 -0.172 0.000 2.385 31 V HA 0.429 4.556 4.120 0.010 0.000 0.269 31 V C -0.529 175.467 176.094 -0.163 0.000 1.043 31 V CA -0.490 61.709 62.300 -0.169 0.000 0.906 31 V CB 1.039 32.771 31.823 -0.152 0.000 0.995 31 V HN 0.834 nan 8.190 nan 0.000 0.467 32 D N 3.710 124.018 120.400 -0.153 0.000 2.420 32 D HA 0.358 5.004 4.640 0.010 0.000 0.255 32 D C 1.179 177.447 176.300 -0.053 0.000 1.185 32 D CA 0.205 54.149 54.000 -0.092 0.000 0.904 32 D CB 1.780 42.539 40.800 -0.069 0.000 1.102 32 D HN 0.796 nan 8.370 nan 0.000 0.534 33 T N -0.304 114.222 114.554 -0.046 0.000 3.160 33 T HA 0.106 4.462 4.350 0.010 0.000 0.257 33 T C 1.645 176.469 174.700 0.206 0.000 1.147 33 T CA 0.262 62.386 62.100 0.041 0.000 1.064 33 T CB 0.245 69.037 68.868 -0.126 0.000 0.949 33 T HN 0.299 nan 8.240 nan 0.000 0.526 34 G N 0.933 109.827 108.800 0.157 0.000 3.042 34 G HA2 0.408 4.374 3.960 0.010 0.000 0.212 34 G HA3 0.408 4.374 3.960 0.010 0.000 0.212 34 G C 0.395 175.418 174.900 0.204 0.000 1.166 34 G CA 0.166 45.404 45.100 0.229 0.000 0.767 34 G HN 0.776 nan 8.290 nan 0.000 0.546 35 S N -2.123 113.652 115.700 0.125 0.000 2.705 35 S HA 0.648 5.124 4.470 0.010 0.000 0.280 35 S C -0.073 174.554 174.600 0.046 0.000 1.174 35 S CA -0.213 58.041 58.200 0.090 0.000 0.823 35 S CB 1.748 65.116 63.200 0.281 0.000 1.162 35 S HN -0.060 nan 8.310 nan 0.000 0.487 36 S N 0.046 115.775 115.700 0.050 0.000 2.960 36 S HA 0.383 4.860 4.470 0.010 0.000 0.256 36 S C -0.654 174.023 174.600 0.128 0.000 1.017 36 S CA -0.443 57.789 58.200 0.054 0.000 1.144 36 S CB -0.329 62.872 63.200 0.003 0.000 1.109 36 S HN 0.672 nan 8.310 nan 0.000 0.638 37 N N 1.322 120.137 118.700 0.192 0.000 2.400 37 N HA 0.455 5.201 4.740 0.010 0.000 0.288 37 N C -1.285 174.433 175.510 0.345 0.000 1.024 37 N CA -0.405 52.809 53.050 0.274 0.000 0.894 37 N CB 1.024 39.715 38.487 0.339 0.000 1.173 37 N HN 0.283 nan 8.380 nan 0.000 0.487 38 F N 2.224 122.251 119.950 0.129 0.000 2.411 38 F HA 0.646 5.179 4.527 0.010 0.000 0.355 38 F C -0.276 175.525 175.800 0.003 0.000 1.117 38 F CA -0.594 57.434 58.000 0.047 0.000 1.139 38 F CB 0.369 39.391 39.000 0.037 0.000 1.120 38 F HN 0.457 nan 8.300 nan 0.000 0.493 39 A N 5.697 128.343 122.820 -0.291 0.000 2.549 39 A HA 0.724 5.050 4.320 0.010 0.000 0.297 39 A C -1.521 175.765 177.584 -0.496 0.000 1.061 39 A CA -0.520 51.183 52.037 -0.556 0.000 0.690 39 A CB 1.694 20.160 19.000 -0.890 0.000 1.287 39 A HN 0.992 nan 8.150 nan 0.000 0.402 40 V N -0.584 119.066 119.914 -0.441 0.000 2.841 40 V HA 0.915 5.041 4.120 0.010 0.000 0.310 40 V C 0.397 176.485 176.094 -0.010 0.000 1.090 40 V CA -0.245 61.950 62.300 -0.176 0.000 0.930 40 V CB 1.247 32.913 31.823 -0.261 0.000 1.014 40 V HN 1.862 nan 8.190 nan 0.000 0.425 41 G N 1.857 110.757 108.800 0.166 0.000 2.265 41 G HA2 0.494 4.460 3.960 0.010 0.000 0.240 41 G HA3 0.494 4.460 3.960 0.010 0.000 0.240 41 G C 0.555 175.526 174.900 0.119 0.000 1.270 41 G CA 0.240 45.411 45.100 0.118 0.000 0.901 41 G HN 2.019 nan 8.290 nan 0.000 0.507 42 A N 1.445 124.288 122.820 0.038 0.000 2.624 42 A HA 0.788 5.114 4.320 0.010 0.000 0.287 42 A C 0.682 178.141 177.584 -0.209 0.000 1.087 42 A CA 0.785 52.863 52.037 0.069 0.000 0.964 42 A CB 0.140 19.174 19.000 0.057 0.000 1.231 42 A HN 1.926 nan 8.150 nan 0.000 0.551 43 A N -0.079 122.403 122.820 -0.564 0.000 2.612 43 A HA 0.760 5.087 4.320 0.010 0.000 0.293 43 A C -3.316 173.680 177.584 -0.980 0.000 1.075 43 A CA -1.397 50.151 52.037 -0.815 0.000 0.680 43 A CB 0.476 19.285 19.000 -0.317 0.000 1.279 43 A HN 0.008 nan 8.150 nan 0.000 0.411 44 P HA 0.278 nan 4.420 nan 0.000 0.266 44 P C -0.809 176.376 177.300 -0.192 0.000 1.195 44 P CA 0.644 63.509 63.100 -0.391 0.000 0.768 44 P CB 0.202 31.792 31.700 -0.183 0.000 0.838 45 H N 2.718 121.645 119.070 -0.239 0.000 3.038 45 H HA 0.196 4.758 4.556 0.010 0.000 0.362 45 H C -2.212 172.979 175.328 -0.229 0.000 1.167 45 H CA -1.722 54.182 56.048 -0.240 0.000 1.197 45 H CB 2.051 31.634 29.762 -0.297 0.000 1.840 45 H HN 0.133 nan 8.280 nan 0.000 0.540 46 P HA -0.051 nan 4.420 nan 0.000 0.219 46 P C 0.927 178.238 177.300 0.018 0.000 1.146 46 P CA 1.342 64.252 63.100 -0.316 0.000 0.808 46 P CB 0.011 31.368 31.700 -0.571 0.000 0.779 47 F N -2.079 117.942 119.950 0.119 0.000 2.727 47 F HA 0.182 4.715 4.527 0.010 0.000 0.302 47 F C 0.928 176.519 175.800 -0.348 0.000 1.097 47 F CA -0.613 57.333 58.000 -0.091 0.000 1.330 47 F CB 0.281 39.276 39.000 -0.009 0.000 1.084 47 F HN -0.223 nan 8.300 nan 0.000 0.578 48 L N -0.008 121.129 121.223 -0.143 0.000 2.289 48 L HA 0.248 4.594 4.340 0.010 0.000 0.285 48 L C 0.599 177.349 176.870 -0.200 0.000 1.049 48 L CA -0.349 54.319 54.840 -0.286 0.000 0.804 48 L CB 1.335 43.214 42.059 -0.301 0.000 1.195 48 L HN 0.134 nan 8.230 nan 0.000 0.428 49 H N 2.157 121.192 119.070 -0.059 0.000 2.547 49 H HA 0.132 4.694 4.556 0.011 0.000 0.272 49 H C 0.083 175.392 175.328 -0.031 0.000 0.971 49 H CA 0.051 56.077 56.048 -0.036 0.000 1.245 49 H CB 0.472 30.200 29.762 -0.057 0.000 1.440 49 H HN 0.492 nan 8.280 nan 0.000 0.540 50 R N -0.569 119.972 120.500 0.068 0.000 2.752 50 R HA 0.375 4.721 4.340 0.010 0.000 0.271 50 R C -1.862 174.471 176.300 0.054 0.000 1.026 50 R CA -1.070 55.024 56.100 -0.011 0.000 0.901 50 R CB 1.556 31.829 30.300 -0.045 0.000 1.243 50 R HN 0.085 nan 8.270 nan 0.000 0.463 51 Y N -2.219 118.063 120.300 -0.031 0.000 2.725 51 Y HA 0.497 5.053 4.550 0.011 0.000 0.333 51 Y C -1.697 174.236 175.900 0.055 0.000 1.242 51 Y CA -1.692 56.397 58.100 -0.019 0.000 1.059 51 Y CB 0.624 39.049 38.460 -0.059 0.000 1.306 51 Y HN 0.592 nan 8.280 nan 0.000 0.454 52 Y N 2.672 123.058 120.300 0.142 0.000 2.402 52 Y HA 0.379 4.935 4.550 0.010 0.000 0.333 52 Y C -0.604 175.338 175.900 0.069 0.000 1.076 52 Y CA -0.793 57.328 58.100 0.034 0.000 1.299 52 Y CB 0.911 39.368 38.460 -0.004 0.000 1.197 52 Y HN 0.667 nan 8.280 nan 0.000 0.517 53 Q N 7.084 126.742 119.800 -0.236 0.000 2.462 53 Q HA 0.291 4.637 4.340 0.010 0.000 0.247 53 Q C 0.826 176.471 176.000 -0.592 0.000 1.044 53 Q CA -0.464 55.138 55.803 -0.335 0.000 0.803 53 Q CB 1.164 29.782 28.738 -0.200 0.000 1.190 53 Q HN 0.807 nan 8.270 nan 0.000 0.507 54 R N 1.073 121.057 120.500 -0.859 0.000 2.120 54 R HA -0.187 4.160 4.340 0.010 0.000 0.234 54 R C 2.111 178.091 176.300 -0.532 0.000 1.123 54 R CA 1.407 56.912 56.100 -0.993 0.000 0.975 54 R CB 0.145 29.634 30.300 -1.353 0.000 0.866 54 R HN 0.601 nan 8.270 nan 0.000 0.446 55 Q N 0.870 120.463 119.800 -0.346 0.000 2.297 55 Q HA -0.115 4.232 4.340 0.010 0.000 0.204 55 Q C 1.537 177.472 176.000 -0.107 0.000 0.962 55 Q CA 1.336 57.034 55.803 -0.175 0.000 0.879 55 Q CB -0.073 28.591 28.738 -0.123 0.000 0.947 55 Q HN 0.423 nan 8.270 nan 0.000 0.462 56 L N 1.025 122.174 121.223 -0.123 0.000 2.591 56 L HA 0.219 4.565 4.340 0.010 0.000 0.228 56 L C 0.895 177.753 176.870 -0.020 0.000 1.133 56 L CA -0.114 54.688 54.840 -0.063 0.000 0.880 56 L CB 0.272 42.291 42.059 -0.068 0.000 1.033 56 L HN 0.008 nan 8.230 nan 0.000 0.450 57 S N -0.550 115.143 115.700 -0.012 0.000 2.456 57 S HA 0.216 4.692 4.470 0.010 0.000 0.316 57 S C 1.100 175.765 174.600 0.107 0.000 1.089 57 S CA -0.493 57.752 58.200 0.075 0.000 1.101 57 S CB 1.421 64.715 63.200 0.155 0.000 0.995 57 S HN 0.280 nan 8.310 nan 0.000 0.468 58 S N 2.810 118.565 115.700 0.092 0.000 2.527 58 S HA -0.047 4.430 4.470 0.010 0.000 0.222 58 S C 1.351 176.011 174.600 0.100 0.000 0.985 58 S CA 0.841 59.092 58.200 0.084 0.000 0.921 58 S CB -0.561 62.672 63.200 0.056 0.000 0.772 58 S HN 0.834 nan 8.310 nan 0.000 0.529 59 T N -2.152 112.476 114.554 0.124 0.000 3.086 59 T HA 0.221 4.577 4.350 0.010 0.000 0.250 59 T C 0.290 175.076 174.700 0.144 0.000 1.074 59 T CA -0.554 61.613 62.100 0.111 0.000 0.988 59 T CB -0.714 68.214 68.868 0.099 0.000 0.988 59 T HN 0.445 nan 8.240 nan 0.000 0.530 60 Y N 3.333 123.682 120.300 0.081 0.000 2.610 60 Y HA 0.358 4.914 4.550 0.010 0.000 0.332 60 Y C 0.106 176.046 175.900 0.066 0.000 1.201 60 Y CA -0.775 57.383 58.100 0.097 0.000 1.465 60 Y CB 0.398 38.907 38.460 0.081 0.000 1.283 60 Y HN 0.047 nan 8.280 nan 0.000 0.563 61 R N 4.709 124.741 120.500 -0.779 0.000 2.561 61 R HA 0.199 4.545 4.340 0.010 0.000 0.297 61 R C -1.484 174.245 176.300 -0.951 0.000 0.969 61 R CA -1.098 54.586 56.100 -0.693 0.000 0.879 61 R CB 1.350 31.485 30.300 -0.274 0.000 1.178 61 R HN 0.642 nan 8.270 nan 0.000 0.445 62 D N 2.678 122.690 120.400 -0.647 0.000 2.304 62 D HA 0.105 4.751 4.640 0.010 0.000 0.250 62 D C 0.529 176.762 176.300 -0.111 0.000 1.107 62 D CA -0.144 53.706 54.000 -0.251 0.000 0.885 62 D CB 1.315 42.128 40.800 0.022 0.000 1.192 62 D HN 0.477 nan 8.370 nan 0.000 0.436 63 L N 3.327 124.531 121.223 -0.032 0.000 2.607 63 L HA 0.215 4.561 4.340 0.010 0.000 0.228 63 L C 0.829 177.712 176.870 0.022 0.000 1.123 63 L CA -0.126 54.712 54.840 -0.003 0.000 0.890 63 L CB -0.030 42.040 42.059 0.019 0.000 1.103 63 L HN 0.443 nan 8.230 nan 0.000 0.468 64 R N 0.910 121.433 120.500 0.038 0.000 3.333 64 R HA -0.196 4.151 4.340 0.010 0.000 0.256 64 R C -0.062 176.265 176.300 0.045 0.000 1.010 64 R CA 0.665 56.791 56.100 0.043 0.000 0.680 64 R CB -1.663 28.654 30.300 0.029 0.000 1.102 64 R HN 0.270 nan 8.270 nan 0.000 0.440 65 K N -0.142 120.293 120.400 0.058 0.000 2.525 65 K HA 0.441 4.768 4.320 0.010 0.000 0.254 65 K C -0.025 176.622 176.600 0.078 0.000 0.934 65 K CA -0.094 56.228 56.287 0.059 0.000 0.802 65 K CB 1.876 34.408 32.500 0.053 0.000 1.295 65 K HN 0.155 nan 8.250 nan 0.000 0.433 66 G N 1.206 110.050 108.800 0.074 0.000 2.562 66 G HA2 0.568 4.534 3.960 0.010 0.000 0.275 66 G HA3 0.568 4.534 3.960 0.010 0.000 0.275 66 G C -1.186 173.778 174.900 0.108 0.000 1.196 66 G CA -0.455 44.701 45.100 0.095 0.000 0.908 66 G HN 0.427 nan 8.290 nan 0.000 0.524 67 V N -0.149 119.853 119.914 0.146 0.000 3.077 67 V HA 0.717 4.843 4.120 0.010 0.000 0.299 67 V C -2.137 174.036 176.094 0.132 0.000 1.276 67 V CA -0.913 61.469 62.300 0.136 0.000 0.993 67 V CB 1.964 33.895 31.823 0.181 0.000 1.076 67 V HN 0.988 nan 8.190 nan 0.000 0.434 68 Y N 4.489 124.676 120.300 -0.187 0.000 2.492 68 Y HA 0.826 5.382 4.550 0.010 0.000 0.346 68 Y C -1.604 173.896 175.900 -0.666 0.000 0.997 68 Y CA -0.682 57.183 58.100 -0.391 0.000 1.025 68 Y CB 2.355 40.674 38.460 -0.234 0.000 1.263 68 Y HN 0.507 nan 8.280 nan 0.000 0.454 69 V N 7.804 126.545 119.914 -1.954 0.000 2.524 69 V HA 0.485 4.611 4.120 0.010 0.000 0.297 69 V C -2.585 172.377 176.094 -1.887 0.000 1.035 69 V CA -1.632 59.594 62.300 -1.790 0.000 0.867 69 V CB 1.995 32.762 31.823 -1.760 0.000 1.004 69 V HN 0.670 nan 8.190 nan 0.000 0.426 70 P HA 0.516 nan 4.420 nan 0.000 0.294 70 P C -1.626 175.270 177.300 -0.673 0.000 1.294 70 P CA -0.381 62.262 63.100 -0.761 0.000 0.827 70 P CB 1.231 32.762 31.700 -0.282 0.000 0.992 71 Y N -0.315 119.896 120.300 -0.147 0.000 2.631 71 Y HA 0.294 4.850 4.550 0.010 0.000 0.328 71 Y C 2.365 178.265 175.900 0.001 0.000 1.118 71 Y CA -0.420 57.659 58.100 -0.036 0.000 1.206 71 Y CB 0.078 38.563 38.460 0.042 0.000 1.337 71 Y HN 0.199 nan 8.280 nan 0.000 0.515 72 T N -0.196 114.475 114.554 0.196 0.000 2.653 72 T HA -0.195 4.162 4.350 0.010 0.000 0.268 72 T C 0.058 174.822 174.700 0.106 0.000 1.035 72 T CA 1.582 63.744 62.100 0.104 0.000 1.154 72 T CB -0.234 68.676 68.868 0.069 0.000 0.862 72 T HN 0.448 nan 8.240 nan 0.000 0.441 73 Q N -0.372 119.515 119.800 0.145 0.000 2.292 73 Q HA 0.525 4.871 4.340 0.010 0.000 0.270 73 Q C -0.314 175.811 176.000 0.208 0.000 1.024 73 Q CA -0.536 55.349 55.803 0.138 0.000 0.768 73 Q CB 2.455 31.251 28.738 0.096 0.000 1.250 73 Q HN 0.478 nan 8.270 nan 0.000 0.447 74 G N 2.304 111.236 108.800 0.221 0.000 2.650 74 G HA2 -0.077 3.889 3.960 0.010 0.000 0.686 74 G HA3 -0.077 3.889 3.960 0.010 0.000 0.686 74 G C -1.281 173.816 174.900 0.329 0.000 1.205 74 G CA -0.613 44.671 45.100 0.307 0.000 0.781 74 G HN 0.637 nan 8.290 nan 0.000 0.648 75 K N -0.327 120.219 120.400 0.242 0.000 2.597 75 K HA 0.763 5.090 4.320 0.010 0.000 0.282 75 K C -0.661 175.907 176.600 -0.053 0.000 0.975 75 K CA -1.119 55.134 56.287 -0.056 0.000 0.867 75 K CB 1.852 34.310 32.500 -0.070 0.000 1.465 75 K HN 1.538 nan 8.250 nan 0.000 0.417 76 W N 0.714 121.826 121.300 -0.312 0.000 3.062 76 W HA 0.554 5.221 4.660 0.011 0.000 0.336 76 W C -1.434 175.017 176.519 -0.114 0.000 1.224 76 W CA -0.757 56.445 57.345 -0.239 0.000 1.159 76 W CB 1.104 30.267 29.460 -0.495 0.000 1.454 76 W HN 0.879 nan 8.180 nan 0.000 0.569 77 E N 1.147 121.616 120.200 0.448 0.000 2.369 77 E HA 0.864 5.221 4.350 0.010 0.000 0.270 77 E C -0.482 176.385 176.600 0.445 0.000 0.909 77 E CA -0.922 55.733 56.400 0.425 0.000 0.775 77 E CB 2.752 32.627 29.700 0.291 0.000 1.270 77 E HN 0.776 nan 8.360 nan 0.000 0.445 78 G N 0.492 109.519 108.800 0.378 0.000 2.494 78 G HA2 0.272 4.238 3.960 0.010 0.000 0.308 78 G HA3 0.272 4.238 3.960 0.010 0.000 0.308 78 G C -1.462 173.552 174.900 0.189 0.000 1.263 78 G CA -0.649 44.593 45.100 0.237 0.000 0.840 78 G HN 0.368 nan 8.290 nan 0.000 0.479 79 E N 0.299 120.585 120.200 0.143 0.000 2.187 79 E HA 0.492 4.848 4.350 0.010 0.000 0.268 79 E C -0.377 176.314 176.600 0.153 0.000 0.896 79 E CA -0.447 56.035 56.400 0.137 0.000 0.766 79 E CB 1.815 31.588 29.700 0.121 0.000 1.142 79 E HN 0.368 nan 8.360 nan 0.000 0.408 80 L N 1.907 123.216 121.223 0.144 0.000 2.417 80 L HA 0.560 4.906 4.340 0.010 0.000 0.268 80 L C 0.931 177.883 176.870 0.136 0.000 1.158 80 L CA 0.051 54.973 54.840 0.136 0.000 0.819 80 L CB 0.978 43.104 42.059 0.112 0.000 1.112 80 L HN 0.601 nan 8.230 nan 0.000 0.458 81 G N 0.447 109.327 108.800 0.134 0.000 2.554 81 G HA2 0.588 4.555 3.960 0.010 0.000 0.306 81 G HA3 0.588 4.555 3.960 0.010 0.000 0.306 81 G C -1.267 173.673 174.900 0.067 0.000 1.320 81 G CA -0.074 45.068 45.100 0.069 0.000 0.800 81 G HN 0.577 nan 8.290 nan 0.000 0.481 82 T N -2.074 112.474 114.554 -0.011 0.000 2.906 82 T HA 0.776 5.132 4.350 0.010 0.000 0.295 82 T C -1.480 173.273 174.700 0.089 0.000 1.075 82 T CA -0.607 61.526 62.100 0.055 0.000 1.005 82 T CB 2.935 71.817 68.868 0.023 0.000 1.136 82 T HN 0.689 nan 8.240 nan 0.000 0.498 83 D N -0.262 120.224 120.400 0.144 0.000 2.692 83 D HA 0.348 4.994 4.640 0.010 0.000 0.290 83 D C -1.077 175.310 176.300 0.146 0.000 1.281 83 D CA -0.654 53.450 54.000 0.174 0.000 0.804 83 D CB 1.647 42.620 40.800 0.287 0.000 1.331 83 D HN 0.692 nan 8.370 nan 0.000 0.432 84 L N 0.839 122.141 121.223 0.132 0.000 2.349 84 L HA 0.590 4.936 4.340 0.010 0.000 0.275 84 L C -0.180 176.765 176.870 0.124 0.000 1.115 84 L CA -0.673 54.233 54.840 0.109 0.000 0.820 84 L CB 1.261 43.370 42.059 0.084 0.000 1.135 84 L HN 0.088 nan 8.230 nan 0.000 0.445 85 V N 1.830 121.826 119.914 0.136 0.000 2.709 85 V HA 0.535 4.661 4.120 0.010 0.000 0.308 85 V C -0.366 175.801 176.094 0.121 0.000 1.062 85 V CA -0.420 61.972 62.300 0.152 0.000 0.901 85 V CB 2.207 34.185 31.823 0.258 0.000 1.003 85 V HN 0.847 nan 8.190 nan 0.000 0.425 86 S N 3.626 119.372 115.700 0.076 0.000 2.632 86 S HA 0.745 5.221 4.470 0.010 0.000 0.289 86 S C -0.862 173.753 174.600 0.025 0.000 1.115 86 S CA -0.578 57.655 58.200 0.054 0.000 0.889 86 S CB 1.977 65.195 63.200 0.031 0.000 1.116 86 S HN 0.556 nan 8.310 nan 0.000 0.486 87 I N 2.709 123.293 120.570 0.024 0.000 2.437 87 I HA 0.276 4.452 4.170 0.010 0.000 0.279 87 I C -2.063 174.046 176.117 -0.013 0.000 1.028 87 I CA -2.201 59.104 61.300 0.008 0.000 1.142 87 I CB 1.859 39.876 38.000 0.027 0.000 1.266 87 I HN 0.386 nan 8.210 nan 0.000 0.461 88 P HA -0.174 nan 4.420 nan 0.000 0.216 88 P C 0.601 177.722 177.300 -0.298 0.000 1.153 88 P CA 1.547 64.523 63.100 -0.206 0.000 0.858 88 P CB 0.070 31.595 31.700 -0.292 0.000 0.789 89 H N -1.002 118.088 119.070 0.034 0.000 2.579 89 H HA 0.503 5.065 4.556 0.010 0.000 0.289 89 H C 0.997 176.349 175.328 0.039 0.000 1.270 89 H CA 0.077 56.146 56.048 0.035 0.000 1.060 89 H CB -0.212 29.570 29.762 0.034 0.000 1.554 89 H HN 0.125 nan 8.280 nan 0.000 0.515 90 G N 0.966 109.822 108.800 0.093 0.000 3.166 90 G HA2 0.324 4.290 3.960 0.010 0.000 0.267 90 G HA3 0.324 4.290 3.960 0.010 0.000 0.267 90 G C -2.572 172.368 174.900 0.067 0.000 1.256 90 G CA -1.178 43.975 45.100 0.088 0.000 0.859 90 G HN -0.031 nan 8.290 nan 0.000 0.590 91 P HA 0.134 nan 4.420 nan 0.000 0.272 91 P C -0.753 176.566 177.300 0.032 0.000 1.223 91 P CA -0.249 62.881 63.100 0.049 0.000 0.784 91 P CB 0.839 32.565 31.700 0.043 0.000 0.923 92 N N 1.483 120.199 118.700 0.027 0.000 3.124 92 N HA 0.254 5.000 4.740 0.010 0.000 0.284 92 N C -0.590 174.928 175.510 0.014 0.000 1.209 92 N CA -0.276 52.785 53.050 0.018 0.000 1.149 92 N CB -0.886 37.612 38.487 0.019 0.000 1.434 92 N HN 0.228 nan 8.380 nan 0.000 0.529 93 V N -1.558 118.362 119.914 0.010 0.000 3.159 93 V HA 0.726 4.853 4.120 0.010 0.000 0.308 93 V C -0.256 175.840 176.094 0.003 0.000 1.190 93 V CA -0.832 61.467 62.300 -0.002 0.000 1.037 93 V CB 1.814 33.623 31.823 -0.024 0.000 1.060 93 V HN 0.126 nan 8.190 nan 0.000 0.437 94 T N 2.026 116.577 114.554 -0.004 0.000 2.881 94 T HA 0.746 5.102 4.350 0.010 0.000 0.290 94 T C -0.533 174.160 174.700 -0.011 0.000 1.000 94 T CA -0.334 61.772 62.100 0.010 0.000 0.978 94 T CB 1.429 70.308 68.868 0.018 0.000 0.997 94 T HN 1.555 nan 8.240 nan 0.000 0.443 95 V N 1.405 121.320 119.914 0.001 0.000 2.823 95 V HA 0.739 4.865 4.120 0.010 0.000 0.312 95 V C -0.312 175.793 176.094 0.018 0.000 1.072 95 V CA -1.512 60.764 62.300 -0.039 0.000 0.937 95 V CB 1.881 33.613 31.823 -0.152 0.000 1.013 95 V HN 0.837 nan 8.190 nan 0.000 0.430 96 R N 2.460 122.960 120.500 0.001 0.000 2.202 96 R HA 0.765 5.111 4.340 0.010 0.000 0.334 96 R C -0.229 176.098 176.300 0.045 0.000 1.036 96 R CA 0.370 56.492 56.100 0.038 0.000 0.878 96 R CB 0.721 31.033 30.300 0.020 0.000 1.067 96 R HN 1.227 nan 8.270 nan 0.000 0.457 97 A N 4.151 127.046 122.820 0.125 0.000 2.423 97 A HA 0.435 4.761 4.320 0.010 0.000 0.304 97 A C -0.981 176.729 177.584 0.210 0.000 1.104 97 A CA -1.081 51.063 52.037 0.177 0.000 0.757 97 A CB 1.216 20.429 19.000 0.356 0.000 1.313 97 A HN 0.780 nan 8.150 nan 0.000 0.423 98 N N 0.487 119.310 118.700 0.205 0.000 2.492 98 N HA 0.349 5.096 4.740 0.010 0.000 0.262 98 N C -0.853 174.810 175.510 0.255 0.000 1.202 98 N CA 0.726 53.892 53.050 0.193 0.000 0.926 98 N CB 0.458 39.044 38.487 0.166 0.000 1.078 98 N HN 0.514 nan 8.380 nan 0.000 0.454 99 I N 0.750 121.409 120.570 0.147 0.000 2.534 99 I HA 0.330 4.506 4.170 0.010 0.000 0.288 99 I C -0.347 175.772 176.117 0.004 0.000 1.077 99 I CA -1.054 60.238 61.300 -0.013 0.000 1.051 99 I CB 1.982 39.911 38.000 -0.119 0.000 1.234 99 I HN 0.352 nan 8.210 nan 0.000 0.425 100 A N 4.809 127.578 122.820 -0.085 0.000 2.269 100 A HA 0.770 5.096 4.320 0.010 0.000 0.302 100 A C 0.236 177.722 177.584 -0.162 0.000 1.266 100 A CA -0.430 51.576 52.037 -0.052 0.000 0.894 100 A CB 0.570 19.564 19.000 -0.010 0.000 1.147 100 A HN 0.815 nan 8.150 nan 0.000 0.537 101 A N 3.971 126.792 122.820 0.002 0.000 2.376 101 A HA 0.525 4.851 4.320 0.010 0.000 0.298 101 A C 0.091 177.653 177.584 -0.036 0.000 1.271 101 A CA -0.276 51.779 52.037 0.030 0.000 0.926 101 A CB -0.439 18.628 19.000 0.111 0.000 1.141 101 A HN 0.767 nan 8.150 nan 0.000 0.539 102 I N 3.528 124.025 120.570 -0.121 0.000 2.436 102 I HA 0.071 4.247 4.170 0.010 0.000 0.289 102 I C 1.489 177.626 176.117 0.033 0.000 1.083 102 I CA 0.274 61.517 61.300 -0.095 0.000 1.372 102 I CB 1.114 38.998 38.000 -0.194 0.000 1.408 102 I HN 0.844 nan 8.210 nan 0.000 0.516 103 T N 0.990 115.592 114.554 0.079 0.000 2.990 103 T HA 0.251 4.607 4.350 0.010 0.000 0.250 103 T C 0.407 175.164 174.700 0.095 0.000 1.041 103 T CA -0.151 61.983 62.100 0.058 0.000 1.010 103 T CB 0.456 69.353 68.868 0.049 0.000 1.003 103 T HN 0.602 nan 8.240 nan 0.000 0.499 104 E N 0.607 120.902 120.200 0.158 0.000 2.363 104 E HA 0.526 4.882 4.350 0.010 0.000 0.281 104 E C -1.628 175.115 176.600 0.237 0.000 0.953 104 E CA -0.573 55.933 56.400 0.178 0.000 0.778 104 E CB 2.128 31.909 29.700 0.135 0.000 1.220 104 E HN 0.358 nan 8.360 nan 0.000 0.431 105 S N 2.264 118.115 115.700 0.252 0.000 2.588 105 S HA 0.590 5.067 4.470 0.010 0.000 0.269 105 S C -1.709 173.041 174.600 0.250 0.000 1.157 105 S CA -0.971 57.384 58.200 0.258 0.000 0.824 105 S CB 1.981 65.329 63.200 0.247 0.000 1.126 105 S HN 0.416 nan 8.310 nan 0.000 0.464 106 D N 0.331 120.874 120.400 0.238 0.000 2.602 106 D HA 0.383 5.029 4.640 0.010 0.000 0.245 106 D C -0.788 175.653 176.300 0.235 0.000 1.325 106 D CA -0.348 53.780 54.000 0.213 0.000 0.952 106 D CB 0.770 41.670 40.800 0.165 0.000 1.317 106 D HN 0.753 nan 8.370 nan 0.000 0.577 107 K N 1.950 122.495 120.400 0.242 0.000 3.088 107 K HA -0.259 4.067 4.320 0.010 0.000 0.273 107 K C 0.331 177.081 176.600 0.250 0.000 1.111 107 K CA 0.650 57.075 56.287 0.230 0.000 0.803 107 K CB -1.409 31.199 32.500 0.180 0.000 1.226 107 K HN 0.413 nan 8.250 nan 0.000 0.485 108 F N 0.368 120.357 119.950 0.065 0.000 2.289 108 F HA 0.242 4.775 4.527 0.010 0.000 0.280 108 F C 0.745 176.498 175.800 -0.078 0.000 1.045 108 F CA 0.175 58.152 58.000 -0.038 0.000 1.236 108 F CB 0.227 39.125 39.000 -0.170 0.000 1.116 108 F HN -0.053 nan 8.300 nan 0.000 0.550 109 F N 2.278 122.189 119.950 -0.066 0.000 2.471 109 F HA 0.219 4.752 4.527 0.011 0.000 0.353 109 F C 0.187 175.859 175.800 -0.214 0.000 1.113 109 F CA -0.461 57.302 58.000 -0.395 0.000 1.262 109 F CB 0.312 39.073 39.000 -0.398 0.000 1.146 109 F HN -0.231 nan 8.300 nan 0.000 0.578 110 I N 2.439 122.798 120.570 -0.352 0.000 2.404 110 I HA 0.133 4.309 4.170 0.010 0.000 0.293 110 I C -0.188 175.574 176.117 -0.591 0.000 0.992 110 I CA -0.918 60.167 61.300 -0.359 0.000 1.149 110 I CB 1.276 39.082 38.000 -0.323 0.000 1.315 110 I HN 0.499 nan 8.210 nan 0.000 0.446 111 N N 4.123 122.235 118.700 -0.980 0.000 2.452 111 N HA 0.189 4.935 4.740 0.010 0.000 0.266 111 N C 1.003 176.190 175.510 -0.538 0.000 1.209 111 N CA 1.396 53.759 53.050 -1.146 0.000 0.929 111 N CB 0.515 38.159 38.487 -1.406 0.000 1.063 111 N HN 0.887 nan 8.380 nan 0.000 0.472 112 G N 1.942 110.506 108.800 -0.393 0.000 2.136 112 G HA2 -0.303 3.664 3.960 0.010 0.000 0.242 112 G HA3 -0.303 3.664 3.960 0.010 0.000 0.242 112 G C 0.940 175.719 174.900 -0.201 0.000 0.989 112 G CA 0.809 45.778 45.100 -0.218 0.000 0.682 112 G HN 0.845 nan 8.290 nan 0.000 0.522 113 S N -0.599 114.899 115.700 -0.336 0.000 2.425 113 S HA 0.058 4.534 4.470 0.010 0.000 0.225 113 S C 1.369 175.820 174.600 -0.248 0.000 1.024 113 S CA 1.397 59.403 58.200 -0.322 0.000 0.951 113 S CB -0.243 62.511 63.200 -0.744 0.000 0.796 113 S HN 1.457 nan 8.310 nan 0.000 0.498 114 N N 0.224 118.715 118.700 -0.347 0.000 2.979 114 N HA -0.115 4.632 4.740 0.010 0.000 0.234 114 N C -0.555 174.664 175.510 -0.485 0.000 0.938 114 N CA 0.879 53.752 53.050 -0.295 0.000 0.961 114 N CB -1.318 37.072 38.487 -0.161 0.000 1.089 114 N HN 0.847 nan 8.380 nan 0.000 0.576 115 W N 0.125 121.175 121.300 -0.416 0.000 2.639 115 W HA 0.640 5.306 4.660 0.010 0.000 0.347 115 W C -0.044 176.391 176.519 -0.141 0.000 1.067 115 W CA -0.511 56.621 57.345 -0.355 0.000 1.218 115 W CB 0.498 29.794 29.460 -0.274 0.000 1.393 115 W HN -0.097 nan 8.180 nan 0.000 0.557 116 E N 1.097 121.457 120.200 0.267 0.000 2.641 116 E HA 0.342 4.699 4.350 0.010 0.000 0.224 116 E C 0.491 177.334 176.600 0.405 0.000 0.951 116 E CA -0.008 56.493 56.400 0.168 0.000 1.102 116 E CB 1.463 31.172 29.700 0.015 0.000 1.091 116 E HN 0.640 nan 8.360 nan 0.000 0.507 117 G N 0.117 109.224 108.800 0.512 0.000 2.645 117 G HA2 0.651 4.617 3.960 0.010 0.000 0.292 117 G HA3 0.651 4.617 3.960 0.010 0.000 0.292 117 G C -1.768 173.270 174.900 0.230 0.000 1.415 117 G CA -0.681 44.623 45.100 0.340 0.000 0.785 117 G HN 0.060 nan 8.290 nan 0.000 0.483 118 I N -0.430 120.237 120.570 0.162 0.000 2.619 118 I HA 0.646 4.822 4.170 0.010 0.000 0.292 118 I C -1.710 174.532 176.117 0.210 0.000 1.100 118 I CA -1.183 60.169 61.300 0.085 0.000 1.043 118 I CB 2.176 40.282 38.000 0.176 0.000 1.239 118 I HN 0.462 nan 8.210 nan 0.000 0.420 119 L N 7.747 129.013 121.223 0.072 0.000 2.301 119 L HA 0.649 4.995 4.340 0.010 0.000 0.278 119 L C -0.019 176.843 176.870 -0.014 0.000 1.022 119 L CA -0.045 54.800 54.840 0.008 0.000 0.854 119 L CB 0.992 42.902 42.059 -0.248 0.000 1.226 119 L HN 0.633 nan 8.230 nan 0.000 0.429 120 G N 5.074 113.930 108.800 0.093 0.000 2.360 120 G HA2 0.376 4.342 3.960 0.010 0.000 0.279 120 G HA3 0.376 4.342 3.960 0.010 0.000 0.279 120 G C 0.422 175.331 174.900 0.015 0.000 1.189 120 G CA -0.372 44.773 45.100 0.075 0.000 0.941 120 G HN 0.734 nan 8.290 nan 0.000 0.445 121 L N 1.991 123.183 121.223 -0.052 0.000 2.640 121 L HA 0.264 4.610 4.340 0.010 0.000 0.230 121 L C 1.885 178.741 176.870 -0.023 0.000 1.123 121 L CA -0.111 54.659 54.840 -0.116 0.000 0.900 121 L CB -0.021 41.796 42.059 -0.403 0.000 1.146 121 L HN 0.591 nan 8.230 nan 0.000 0.484 122 A N -0.871 121.910 122.820 -0.064 0.000 2.336 122 A HA 0.417 4.743 4.320 0.010 0.000 0.278 122 A C -0.673 176.705 177.584 -0.344 0.000 1.371 122 A CA -0.114 51.705 52.037 -0.364 0.000 0.842 122 A CB 0.040 18.880 19.000 -0.265 0.000 1.363 122 A HN 0.085 nan 8.150 nan 0.000 0.517 123 Y N -1.981 118.207 120.300 -0.187 0.000 2.374 123 Y HA 0.443 4.999 4.550 0.010 0.000 0.322 123 Y C 1.606 177.491 175.900 -0.025 0.000 1.275 123 Y CA 0.176 58.237 58.100 -0.064 0.000 1.307 123 Y CB 1.053 39.483 38.460 -0.051 0.000 1.282 123 Y HN 0.642 nan 8.280 nan 0.000 0.509 124 A N 0.452 123.389 122.820 0.195 0.000 2.076 124 A HA -0.209 4.117 4.320 0.010 0.000 0.220 124 A C 1.941 179.578 177.584 0.088 0.000 1.160 124 A CA 1.828 53.934 52.037 0.114 0.000 0.653 124 A CB -0.731 18.332 19.000 0.105 0.000 0.801 124 A HN 0.971 nan 8.150 nan 0.000 0.455 125 E N -0.019 120.249 120.200 0.114 0.000 2.171 125 E HA -0.189 4.167 4.350 0.010 0.000 0.197 125 E C 1.420 178.069 176.600 0.081 0.000 0.997 125 E CA 1.549 58.008 56.400 0.097 0.000 0.810 125 E CB -0.224 29.558 29.700 0.137 0.000 0.738 125 E HN 0.861 nan 8.360 nan 0.000 0.467 126 I N -2.630 117.956 120.570 0.027 0.000 3.914 126 I HA 0.398 4.574 4.170 0.010 0.000 0.333 126 I C 0.358 176.432 176.117 -0.071 0.000 1.449 126 I CA -0.666 60.595 61.300 -0.066 0.000 1.135 126 I CB 0.503 38.309 38.000 -0.323 0.000 1.073 126 I HN -0.125 nan 8.210 nan 0.000 0.401 127 A N 1.940 124.751 122.820 -0.015 0.000 2.425 127 A HA 0.589 4.916 4.320 0.010 0.000 0.249 127 A C 0.143 177.718 177.584 -0.015 0.000 1.084 127 A CA -0.300 51.737 52.037 -0.000 0.000 0.781 127 A CB 0.394 19.420 19.000 0.044 0.000 1.019 127 A HN 0.340 nan 8.150 nan 0.000 0.490 128 R N 2.306 122.785 120.500 -0.035 0.000 2.540 128 R HA 0.387 4.733 4.340 0.010 0.000 0.287 128 R C -2.077 174.229 176.300 0.010 0.000 0.980 128 R CA -2.479 53.593 56.100 -0.045 0.000 0.966 128 R CB 0.581 30.794 30.300 -0.145 0.000 1.106 128 R HN 0.525 nan 8.270 nan 0.000 0.480 129 P HA -0.077 nan 4.420 nan 0.000 0.225 129 P C -0.580 176.725 177.300 0.009 0.000 1.156 129 P CA 1.042 64.148 63.100 0.010 0.000 0.787 129 P CB 0.412 32.127 31.700 0.026 0.000 0.802 130 D N -2.193 118.218 120.400 0.018 0.000 2.692 130 D HA 0.075 4.721 4.640 0.010 0.000 0.303 130 D C -0.141 176.175 176.300 0.028 0.000 1.278 130 D CA -0.641 53.370 54.000 0.019 0.000 0.852 130 D CB -0.388 40.423 40.800 0.019 0.000 1.375 130 D HN -0.297 nan 8.370 nan 0.000 0.453 131 D N -0.825 119.592 120.400 0.029 0.000 2.378 131 D HA -0.074 4.572 4.640 0.010 0.000 0.227 131 D C 1.165 177.489 176.300 0.040 0.000 1.012 131 D CA 0.736 54.758 54.000 0.038 0.000 0.905 131 D CB -0.395 40.426 40.800 0.036 0.000 0.895 131 D HN 0.292 nan 8.370 nan 0.000 0.532 132 S N -0.648 115.073 115.700 0.035 0.000 2.528 132 S HA 0.019 4.496 4.470 0.010 0.000 0.219 132 S C 0.802 175.428 174.600 0.043 0.000 0.985 132 S CA -0.612 57.609 58.200 0.034 0.000 0.914 132 S CB -0.433 62.783 63.200 0.027 0.000 0.776 132 S HN 0.207 nan 8.310 nan 0.000 0.526 133 L N 3.308 124.562 121.223 0.051 0.000 2.363 133 L HA 0.367 4.713 4.340 0.010 0.000 0.286 133 L C 0.178 177.094 176.870 0.076 0.000 1.106 133 L CA -0.143 54.737 54.840 0.066 0.000 0.859 133 L CB 0.214 42.319 42.059 0.077 0.000 1.223 133 L HN 0.269 nan 8.230 nan 0.000 0.446 134 E N 6.787 127.028 120.200 0.070 0.000 2.415 134 E HA 0.123 4.479 4.350 0.010 0.000 0.260 134 E C -2.161 174.495 176.600 0.094 0.000 1.016 134 E CA -1.506 54.935 56.400 0.068 0.000 0.924 134 E CB 0.592 30.317 29.700 0.041 0.000 0.961 134 E HN 0.434 nan 8.360 nan 0.000 0.459 135 P HA -0.036 nan 4.420 nan 0.000 0.272 135 P C -0.010 177.371 177.300 0.135 0.000 1.230 135 P CA -0.163 63.021 63.100 0.141 0.000 0.788 135 P CB 0.389 32.161 31.700 0.121 0.000 0.949 136 F N 1.623 121.592 119.950 0.032 0.000 2.091 136 F HA -0.232 4.301 4.527 0.010 0.000 0.299 136 F C 1.963 177.737 175.800 -0.044 0.000 1.103 136 F CA 1.571 59.539 58.000 -0.053 0.000 1.228 136 F CB -0.674 38.187 39.000 -0.231 0.000 0.984 136 F HN 0.204 nan 8.300 nan 0.000 0.477 137 F N 1.263 121.146 119.950 -0.112 0.000 2.234 137 F HA -0.122 4.411 4.527 0.011 0.000 0.299 137 F C 1.948 177.641 175.800 -0.178 0.000 1.087 137 F CA 1.989 59.877 58.000 -0.185 0.000 1.340 137 F CB -0.629 38.346 39.000 -0.041 0.000 1.031 137 F HN -0.002 nan 8.300 nan 0.000 0.500 138 D N -0.906 119.513 120.400 0.031 0.000 2.117 138 D HA -0.171 4.476 4.640 0.010 0.000 0.197 138 D C 2.380 178.591 176.300 -0.147 0.000 0.987 138 D CA 1.643 55.640 54.000 -0.005 0.000 0.829 138 D CB -0.207 40.630 40.800 0.061 0.000 0.961 138 D HN 0.147 nan 8.370 nan 0.000 0.460 139 S N 0.161 115.727 115.700 -0.223 0.000 2.368 139 S HA -0.123 4.353 4.470 0.010 0.000 0.225 139 S C 1.768 176.132 174.600 -0.394 0.000 1.030 139 S CA 0.369 58.407 58.200 -0.269 0.000 0.999 139 S CB -0.304 62.736 63.200 -0.267 0.000 0.844 139 S HN 0.178 nan 8.310 nan 0.000 0.459 140 L N 2.062 122.894 121.223 -0.652 0.000 1.989 140 L HA -0.079 4.267 4.340 0.010 0.000 0.211 140 L C 2.189 178.779 176.870 -0.467 0.000 1.071 140 L CA 1.771 56.212 54.840 -0.665 0.000 0.749 140 L CB -0.823 40.666 42.059 -0.950 0.000 0.890 140 L HN 0.152 nan 8.230 nan 0.000 0.431 141 V N -0.409 119.224 119.914 -0.469 0.000 2.515 141 V HA -0.268 3.859 4.120 0.010 0.000 0.250 141 V C 2.622 178.608 176.094 -0.180 0.000 1.058 141 V CA 2.005 64.134 62.300 -0.285 0.000 1.064 141 V CB -0.705 31.014 31.823 -0.174 0.000 0.675 141 V HN 0.511 nan 8.190 nan 0.000 0.461 142 K N -0.300 119.996 120.400 -0.173 0.000 2.103 142 K HA -0.127 4.200 4.320 0.010 0.000 0.204 142 K C 2.108 178.622 176.600 -0.144 0.000 1.052 142 K CA 1.207 57.420 56.287 -0.122 0.000 0.945 142 K CB 0.035 32.478 32.500 -0.095 0.000 0.722 142 K HN 0.506 nan 8.250 nan 0.000 0.443 143 Q N -0.196 119.497 119.800 -0.179 0.000 2.408 143 Q HA 0.015 4.361 4.340 0.010 0.000 0.205 143 Q C 0.418 176.294 176.000 -0.208 0.000 0.919 143 Q CA 0.732 56.432 55.803 -0.171 0.000 0.932 143 Q CB 1.064 29.709 28.738 -0.155 0.000 1.058 143 Q HN 0.346 nan 8.270 nan 0.000 0.517 144 T N -4.114 110.298 114.554 -0.236 0.000 2.724 144 T HA 0.270 4.627 4.350 0.010 0.000 0.274 144 T C 0.054 174.577 174.700 -0.296 0.000 0.984 144 T CA -0.724 61.219 62.100 -0.261 0.000 1.024 144 T CB 0.828 69.596 68.868 -0.167 0.000 1.320 144 T HN 0.056 nan 8.240 nan 0.000 0.555 145 H N -1.104 117.935 119.070 -0.051 0.000 2.529 145 H HA 0.446 5.008 4.556 0.010 0.000 0.277 145 H C 0.251 175.563 175.328 -0.027 0.000 1.004 145 H CA -0.325 55.704 56.048 -0.031 0.000 1.167 145 H CB 0.140 29.893 29.762 -0.015 0.000 1.445 145 H HN 0.225 nan 8.280 nan 0.000 0.554 146 V N 3.629 123.557 119.914 0.023 0.000 2.493 146 V HA -0.010 4.117 4.120 0.010 0.000 0.292 146 V C -1.772 174.336 176.094 0.024 0.000 1.016 146 V CA -1.284 61.020 62.300 0.007 0.000 1.097 146 V CB 0.377 32.148 31.823 -0.087 0.000 0.947 146 V HN 0.196 nan 8.190 nan 0.000 0.479 147 P HA 0.052 nan 4.420 nan 0.000 0.269 147 P C -0.065 177.344 177.300 0.182 0.000 1.215 147 P CA -0.270 62.898 63.100 0.113 0.000 0.780 147 P CB 0.334 32.103 31.700 0.116 0.000 0.898 148 N N 2.322 121.142 118.700 0.200 0.000 3.245 148 N HA 0.219 4.965 4.740 0.010 0.000 0.296 148 N C -0.806 174.911 175.510 0.344 0.000 1.254 148 N CA -0.052 53.197 53.050 0.332 0.000 1.190 148 N CB -1.251 37.381 38.487 0.243 0.000 1.460 148 N HN 0.336 nan 8.380 nan 0.000 0.538 149 L N -1.537 119.931 121.223 0.408 0.000 2.794 149 L HA 0.744 5.090 4.340 0.010 0.000 0.261 149 L C -1.599 175.442 176.870 0.286 0.000 0.989 149 L CA -1.205 53.749 54.840 0.191 0.000 0.900 149 L CB 1.251 43.348 42.059 0.063 0.000 1.473 149 L HN -0.013 nan 8.230 nan 0.000 0.414 150 F N -0.447 119.483 119.950 -0.032 0.000 2.685 150 F HA 0.954 5.487 4.527 0.010 0.000 0.315 150 F C -0.869 174.906 175.800 -0.041 0.000 1.126 150 F CA -0.338 57.646 58.000 -0.027 0.000 0.950 150 F CB 1.563 40.473 39.000 -0.150 0.000 1.360 150 F HN 0.746 nan 8.300 nan 0.000 0.469 151 S N 1.183 116.961 115.700 0.130 0.000 2.549 151 S HA 0.846 5.323 4.470 0.010 0.000 0.280 151 S C -1.648 173.008 174.600 0.093 0.000 1.109 151 S CA -0.835 57.311 58.200 -0.089 0.000 0.905 151 S CB 1.879 64.864 63.200 -0.357 0.000 1.081 151 S HN 0.869 nan 8.310 nan 0.000 0.477 152 L N 1.837 123.067 121.223 0.012 0.000 2.381 152 L HA 0.564 4.910 4.340 0.010 0.000 0.274 152 L C -0.434 176.506 176.870 0.117 0.000 0.988 152 L CA -0.398 54.496 54.840 0.091 0.000 0.824 152 L CB 2.053 44.168 42.059 0.093 0.000 1.263 152 L HN 0.782 nan 8.230 nan 0.000 0.410 153 Q N 4.928 124.833 119.800 0.174 0.000 2.381 153 Q HA 0.492 4.838 4.340 0.010 0.000 0.263 153 Q C -1.639 174.336 176.000 -0.042 0.000 1.030 153 Q CA -0.560 55.338 55.803 0.158 0.000 0.772 153 Q CB 1.235 30.079 28.738 0.176 0.000 1.232 153 Q HN 0.618 nan 8.270 nan 0.000 0.476 154 L N 3.687 124.823 121.223 -0.145 0.000 2.272 154 L HA 0.507 4.853 4.340 0.010 0.000 0.289 154 L C -0.634 176.150 176.870 -0.143 0.000 1.032 154 L CA -0.846 53.754 54.840 -0.400 0.000 0.810 154 L CB 1.252 42.901 42.059 -0.685 0.000 1.205 154 L HN 0.651 nan 8.230 nan 0.000 0.422 155 c N 2.865 121.463 118.600 -0.003 0.000 2.329 155 c HA 0.659 5.235 4.570 0.010 0.000 0.329 155 c C 1.238 175.412 174.090 0.141 0.000 1.275 155 c CA -0.627 55.736 56.329 0.056 0.000 1.726 155 c CB 0.725 43.256 42.510 0.036 0.000 2.291 155 c HN 1.004 nan 8.230 nan 0.000 0.514 156 G N 1.755 110.594 108.800 0.065 0.000 2.735 156 G HA2 0.548 4.514 3.960 0.010 0.000 0.192 156 G HA3 0.548 4.514 3.960 0.010 0.000 0.192 156 G C 0.493 175.400 174.900 0.011 0.000 1.547 156 G CA 0.325 45.461 45.100 0.060 0.000 1.080 156 G HN 1.102 nan 8.290 nan 0.000 0.569 170 V N -0.999 118.871 119.914 -0.074 0.000 3.156 170 V HA 1.143 5.269 4.120 0.010 0.000 0.310 170 V C 0.131 176.205 176.094 -0.032 0.000 1.234 170 V CA -0.097 62.176 62.300 -0.044 0.000 1.065 170 V CB 1.405 33.198 31.823 -0.051 0.000 1.088 170 V HN 1.373 nan 8.190 nan 0.000 0.451 171 G N -1.813 107.032 108.800 0.075 0.000 2.782 171 G HA2 0.975 4.941 3.960 0.010 0.000 0.304 171 G HA3 0.975 4.941 3.960 0.010 0.000 0.304 171 G C -0.364 174.632 174.900 0.160 0.000 1.315 171 G CA -0.073 45.074 45.100 0.080 0.000 0.791 171 G HN 2.024 nan 8.290 nan 0.000 0.519 172 G N -1.690 107.149 108.800 0.064 0.000 2.323 172 G HA2 0.562 4.528 3.960 0.010 0.000 0.291 172 G HA3 0.562 4.528 3.960 0.010 0.000 0.291 172 G C -1.428 173.473 174.900 0.002 0.000 1.278 172 G CA 0.260 45.369 45.100 0.015 0.000 0.860 172 G HN 1.292 nan 8.290 nan 0.000 0.504 173 S N -0.285 115.421 115.700 0.009 0.000 2.538 173 S HA 0.671 5.148 4.470 0.010 0.000 0.288 173 S C -0.515 174.125 174.600 0.067 0.000 1.108 173 S CA -0.486 57.738 58.200 0.040 0.000 0.971 173 S CB 1.675 64.910 63.200 0.060 0.000 1.041 173 S HN 0.798 nan 8.310 nan 0.000 0.483 174 M N 4.680 124.319 119.600 0.065 0.000 2.043 174 M HA 0.478 4.965 4.480 0.010 0.000 0.322 174 M C -1.675 174.705 176.300 0.133 0.000 0.962 174 M CA -0.695 54.659 55.300 0.090 0.000 0.927 174 M CB 0.191 32.803 32.600 0.019 0.000 1.466 174 M HN 0.433 nan 8.290 nan 0.000 0.412 175 I N 6.848 127.532 120.570 0.191 0.000 2.301 175 I HA 0.261 4.437 4.170 0.010 0.000 0.292 175 I C -0.160 176.099 176.117 0.236 0.000 1.046 175 I CA -0.328 61.092 61.300 0.199 0.000 1.282 175 I CB 0.256 38.394 38.000 0.229 0.000 1.409 175 I HN 0.734 nan 8.210 nan 0.000 0.484 176 I N 5.584 126.286 120.570 0.220 0.000 2.312 176 I HA 0.388 4.565 4.170 0.010 0.000 0.291 176 I C 1.114 177.386 176.117 0.258 0.000 1.031 176 I CA 0.110 61.583 61.300 0.288 0.000 1.293 176 I CB 1.065 39.203 38.000 0.229 0.000 1.403 176 I HN 0.869 nan 8.210 nan 0.000 0.484 177 G N 3.865 112.861 108.800 0.327 0.000 2.159 177 G HA2 -0.043 3.923 3.960 0.010 0.000 0.227 177 G HA3 -0.043 3.923 3.960 0.010 0.000 0.227 177 G C 0.190 175.202 174.900 0.188 0.000 0.986 177 G CA -0.290 44.955 45.100 0.242 0.000 0.651 177 G HN 1.161 nan 8.290 nan 0.000 0.523 178 G N -1.182 107.729 108.800 0.184 0.000 2.348 178 G HA2 0.575 4.541 3.960 0.010 0.000 0.296 178 G HA3 0.575 4.541 3.960 0.010 0.000 0.296 178 G C -1.636 173.349 174.900 0.142 0.000 1.258 178 G CA -0.279 44.909 45.100 0.146 0.000 0.868 178 G HN 0.809 nan 8.290 nan 0.000 0.488 179 I N 0.977 121.634 120.570 0.146 0.000 2.498 179 I HA 0.357 4.534 4.170 0.010 0.000 0.290 179 I C -1.381 174.843 176.117 0.178 0.000 1.032 179 I CA -0.654 60.742 61.300 0.159 0.000 1.073 179 I CB 2.287 40.303 38.000 0.027 0.000 1.251 179 I HN 0.343 nan 8.210 nan 0.000 0.426 180 D N 5.265 125.798 120.400 0.223 0.000 2.392 180 D HA 0.212 4.858 4.640 0.010 0.000 0.228 180 D C 0.844 177.171 176.300 0.045 0.000 1.074 180 D CA -0.224 53.861 54.000 0.141 0.000 0.838 180 D CB 0.866 41.717 40.800 0.085 0.000 1.067 180 D HN 0.550 nan 8.370 nan 0.000 0.511 181 H N 1.514 120.607 119.070 0.039 0.000 2.524 181 H HA -0.072 4.490 4.556 0.011 0.000 0.282 181 H C 1.775 176.892 175.328 -0.353 0.000 1.016 181 H CA 0.842 56.795 56.048 -0.158 0.000 1.270 181 H CB 0.486 30.169 29.762 -0.131 0.000 1.394 181 H HN 0.369 nan 8.280 nan 0.000 0.568 182 S N 0.762 116.408 115.700 -0.091 0.000 2.515 182 S HA -0.009 4.467 4.470 0.010 0.000 0.231 182 S C 1.805 176.297 174.600 -0.181 0.000 0.987 182 S CA 0.250 58.373 58.200 -0.129 0.000 0.936 182 S CB -0.417 62.744 63.200 -0.064 0.000 0.766 182 S HN 0.308 nan 8.310 nan 0.000 0.528 183 L N 0.304 121.370 121.223 -0.262 0.000 2.592 183 L HA 0.332 4.678 4.340 0.010 0.000 0.227 183 L C 0.332 177.050 176.870 -0.252 0.000 1.127 183 L CA -0.241 54.400 54.840 -0.332 0.000 0.884 183 L CB -0.312 41.381 42.059 -0.611 0.000 1.065 183 L HN 0.579 nan 8.230 nan 0.000 0.457 184 Y N -2.389 117.744 120.300 -0.279 0.000 2.615 184 Y HA 0.678 5.234 4.550 0.011 0.000 0.341 184 Y C -0.304 175.579 175.900 -0.029 0.000 1.089 184 Y CA -1.490 56.542 58.100 -0.114 0.000 1.049 184 Y CB 0.940 39.380 38.460 -0.034 0.000 1.296 184 Y HN -0.096 nan 8.280 nan 0.000 0.470 185 T N -0.886 113.751 114.554 0.137 0.000 2.932 185 T HA 0.801 5.157 4.350 0.010 0.000 0.289 185 T C 0.395 175.215 174.700 0.198 0.000 1.039 185 T CA -0.214 61.919 62.100 0.055 0.000 1.024 185 T CB 1.069 69.950 68.868 0.021 0.000 1.090 185 T HN 2.294 nan 8.240 nan 0.000 0.496 186 G N 1.446 110.325 108.800 0.132 0.000 2.593 186 G HA2 -0.056 3.910 3.960 0.010 0.000 0.237 186 G HA3 -0.056 3.910 3.960 0.010 0.000 0.237 186 G C -0.235 174.809 174.900 0.240 0.000 1.312 186 G CA -0.296 44.905 45.100 0.168 0.000 0.896 186 G HN 1.263 nan 8.290 nan 0.000 0.574 187 S N -0.515 115.302 115.700 0.195 0.000 2.617 187 S HA 0.652 5.128 4.470 0.010 0.000 0.283 187 S C 0.489 175.071 174.600 -0.029 0.000 1.189 187 S CA -0.578 57.664 58.200 0.070 0.000 1.036 187 S CB 1.478 64.613 63.200 -0.107 0.000 1.014 187 S HN 0.646 nan 8.310 nan 0.000 0.522 188 L N 2.011 123.103 121.223 -0.217 0.000 2.331 188 L HA 0.319 4.665 4.340 0.010 0.000 0.278 188 L C -1.040 175.445 176.870 -0.640 0.000 1.106 188 L CA -0.105 54.466 54.840 -0.449 0.000 0.824 188 L CB 0.441 42.162 42.059 -0.564 0.000 1.142 188 L HN 0.649 nan 8.230 nan 0.000 0.443 189 W N 2.780 123.678 121.300 -0.670 0.000 2.587 189 W HA 0.448 5.114 4.660 0.011 0.000 0.324 189 W C -0.743 175.187 176.519 -0.982 0.000 1.040 189 W CA -0.261 56.545 57.345 -0.897 0.000 1.222 189 W CB 1.065 29.642 29.460 -1.471 0.000 1.381 189 W HN 0.200 nan 8.180 nan 0.000 0.483 190 Y N 1.558 121.699 120.300 -0.265 0.000 2.387 190 Y HA 0.557 5.113 4.550 0.010 0.000 0.336 190 Y C 0.564 176.632 175.900 0.281 0.000 1.067 190 Y CA -0.706 57.385 58.100 -0.015 0.000 1.114 190 Y CB 2.233 40.659 38.460 -0.057 0.000 1.208 190 Y HN 0.163 nan 8.280 nan 0.000 0.458 191 T N 4.515 119.374 114.554 0.508 0.000 2.887 191 T HA 0.510 4.866 4.350 0.010 0.000 0.288 191 T C -2.898 171.971 174.700 0.282 0.000 1.021 191 T CA -2.664 59.700 62.100 0.440 0.000 1.000 191 T CB 1.194 70.302 68.868 0.400 0.000 1.034 191 T HN 0.229 nan 8.240 nan 0.000 0.467 192 P HA 0.283 nan 4.420 nan 0.000 0.271 192 P C -0.520 176.886 177.300 0.176 0.000 1.216 192 P CA -0.179 63.021 63.100 0.167 0.000 0.776 192 P CB 0.249 32.029 31.700 0.134 0.000 0.881 193 I N 3.615 124.292 120.570 0.178 0.000 2.421 193 I HA 0.117 4.293 4.170 0.010 0.000 0.291 193 I C 1.994 178.212 176.117 0.169 0.000 1.089 193 I CA 0.043 61.472 61.300 0.215 0.000 1.354 193 I CB 0.432 38.593 38.000 0.267 0.000 1.413 193 I HN 0.437 nan 8.210 nan 0.000 0.513 194 R N 6.066 126.679 120.500 0.188 0.000 2.092 194 R HA 0.025 4.371 4.340 0.010 0.000 0.231 194 R C 0.734 177.105 176.300 0.118 0.000 1.119 194 R CA 1.162 57.352 56.100 0.151 0.000 0.970 194 R CB 0.304 30.710 30.300 0.177 0.000 0.864 194 R HN 0.636 nan 8.270 nan 0.000 0.440 195 R N 0.029 120.632 120.500 0.171 0.000 2.594 195 R HA 0.092 4.438 4.340 0.010 0.000 0.265 195 R C -1.674 174.719 176.300 0.155 0.000 1.070 195 R CA -0.475 55.673 56.100 0.081 0.000 0.909 195 R CB 1.516 31.794 30.300 -0.036 0.000 1.243 195 R HN 0.031 nan 8.270 nan 0.000 0.455 196 E N 4.719 124.848 120.200 -0.118 0.000 1.856 196 E HA 0.094 4.450 4.350 0.010 0.000 0.263 196 E C -0.220 176.313 176.600 -0.113 0.000 1.137 196 E CA 0.001 56.083 56.400 -0.530 0.000 1.007 196 E CB 0.260 29.338 29.700 -1.035 0.000 1.117 196 E HN 0.473 nan 8.360 nan 0.000 0.438 197 W N 1.596 122.829 121.300 -0.110 0.000 4.559 197 W HA 0.189 4.854 4.660 0.009 0.000 0.172 197 W C -0.205 176.293 176.519 -0.035 0.000 3.305 197 W CA -0.333 56.995 57.345 -0.028 0.000 1.529 197 W CB -0.688 28.750 29.460 -0.037 0.000 1.951 197 W HN 0.038 nan 8.180 nan 0.000 0.514 198 Y N 0.989 120.978 120.300 -0.519 0.000 2.258 198 Y HA 0.165 4.722 4.550 0.011 0.000 0.345 198 Y C 0.094 175.899 175.900 -0.159 0.000 1.303 198 Y CA 0.084 57.927 58.100 -0.428 0.000 1.537 198 Y CB -0.063 37.994 38.460 -0.672 0.000 1.383 198 Y HN -0.136 nan 8.280 nan 0.000 0.606 199 Y N 0.997 121.479 120.300 0.304 0.000 2.594 199 Y HA 0.090 4.646 4.550 0.010 0.000 0.344 199 Y C 0.448 176.492 175.900 0.240 0.000 1.185 199 Y CA -0.199 58.100 58.100 0.331 0.000 1.565 199 Y CB -0.320 38.358 38.460 0.362 0.000 1.415 199 Y HN 0.419 nan 8.280 nan 0.000 0.488 200 E N 3.104 123.507 120.200 0.338 0.000 2.227 200 E HA 0.499 4.856 4.350 0.010 0.000 0.282 200 E C -0.853 175.902 176.600 0.258 0.000 1.015 200 E CA -0.635 55.931 56.400 0.277 0.000 0.823 200 E CB 0.989 30.939 29.700 0.417 0.000 1.081 200 E HN 0.435 nan 8.360 nan 0.000 0.396 201 V N 1.431 121.463 119.914 0.196 0.000 3.158 201 V HA 0.636 4.762 4.120 0.010 0.000 0.311 201 V C -0.520 175.649 176.094 0.125 0.000 1.181 201 V CA -0.993 61.404 62.300 0.162 0.000 1.054 201 V CB 1.673 33.583 31.823 0.145 0.000 1.085 201 V HN 0.619 nan 8.190 nan 0.000 0.446 202 I N 1.740 122.366 120.570 0.094 0.000 2.410 202 I HA 0.475 4.652 4.170 0.010 0.000 0.286 202 I C -0.626 175.505 176.117 0.022 0.000 1.009 202 I CA -0.415 60.932 61.300 0.079 0.000 1.111 202 I CB 1.734 39.788 38.000 0.089 0.000 1.262 202 I HN 0.503 nan 8.210 nan 0.000 0.443 203 I N 6.813 127.399 120.570 0.027 0.000 2.371 203 I HA 0.086 4.262 4.170 0.010 0.000 0.290 203 I C 1.166 177.316 176.117 0.055 0.000 1.028 203 I CA -0.162 61.122 61.300 -0.027 0.000 1.345 203 I CB 1.421 39.389 38.000 -0.053 0.000 1.407 203 I HN 0.500 nan 8.210 nan 0.000 0.501 204 V N 2.784 122.698 119.914 -0.000 0.000 3.661 204 V HA 0.405 4.531 4.120 0.010 0.000 0.271 204 V C 0.553 176.667 176.094 0.033 0.000 1.315 204 V CA 0.041 62.368 62.300 0.045 0.000 1.072 204 V CB -0.102 31.720 31.823 -0.002 0.000 0.830 204 V HN 0.858 nan 8.190 nan 0.000 0.443 205 R N -0.423 120.033 120.500 -0.073 0.000 2.634 205 R HA 0.679 5.026 4.340 0.010 0.000 0.263 205 R C -2.414 173.709 176.300 -0.295 0.000 1.060 205 R CA -0.368 55.622 56.100 -0.183 0.000 0.898 205 R CB 2.649 32.636 30.300 -0.522 0.000 1.253 205 R HN 0.064 nan 8.270 nan 0.000 0.461 206 V N 2.486 122.181 119.914 -0.366 0.000 2.638 206 V HA 0.494 4.620 4.120 0.010 0.000 0.306 206 V C -0.788 175.232 176.094 -0.124 0.000 1.052 206 V CA -0.759 61.351 62.300 -0.317 0.000 0.885 206 V CB 1.978 33.442 31.823 -0.599 0.000 0.999 206 V HN 0.771 nan 8.190 nan 0.000 0.424 207 E N 4.006 124.184 120.200 -0.037 0.000 2.266 207 E HA 0.659 5.016 4.350 0.010 0.000 0.268 207 E C -1.415 175.179 176.600 -0.011 0.000 0.879 207 E CA -0.707 55.690 56.400 -0.005 0.000 0.762 207 E CB 3.081 32.816 29.700 0.058 0.000 1.199 207 E HN 0.529 nan 8.360 nan 0.000 0.422 208 I N 2.716 123.287 120.570 0.001 0.000 2.418 208 I HA 0.204 4.381 4.170 0.010 0.000 0.287 208 I C -0.303 175.838 176.117 0.041 0.000 1.008 208 I CA -0.778 60.533 61.300 0.018 0.000 1.104 208 I CB 1.377 39.383 38.000 0.010 0.000 1.264 208 I HN 0.512 nan 8.210 nan 0.000 0.438 209 N N 4.987 123.723 118.700 0.060 0.000 2.707 209 N HA -0.214 4.533 4.740 0.010 0.000 0.253 209 N C 0.948 176.490 175.510 0.053 0.000 0.998 209 N CA 1.449 54.540 53.050 0.068 0.000 0.751 209 N CB -0.716 37.821 38.487 0.084 0.000 0.920 209 N HN 1.147 nan 8.380 nan 0.000 0.539 210 G N -1.507 107.320 108.800 0.045 0.000 2.179 210 G HA2 -0.370 3.596 3.960 0.010 0.000 0.260 210 G HA3 -0.370 3.596 3.960 0.010 0.000 0.260 210 G C -0.032 174.888 174.900 0.033 0.000 0.977 210 G CA 0.693 45.821 45.100 0.046 0.000 0.641 210 G HN 0.668 nan 8.290 nan 0.000 0.533 211 Q N 0.906 120.721 119.800 0.024 0.000 2.290 211 Q HA 0.515 4.861 4.340 0.010 0.000 0.259 211 Q C -0.408 175.591 176.000 -0.001 0.000 0.941 211 Q CA -0.687 55.123 55.803 0.012 0.000 0.912 211 Q CB 0.979 29.725 28.738 0.013 0.000 1.244 211 Q HN 0.207 nan 8.270 nan 0.000 0.441 212 D N 3.318 123.709 120.400 -0.014 0.000 2.389 212 D HA -0.010 4.636 4.640 0.010 0.000 0.247 212 D C 0.711 177.012 176.300 0.000 0.000 1.128 212 D CA 0.280 54.264 54.000 -0.026 0.000 0.884 212 D CB 1.022 41.795 40.800 -0.045 0.000 1.194 212 D HN 0.755 nan 8.370 nan 0.000 0.441 213 L N 2.970 124.207 121.223 0.024 0.000 2.201 213 L HA -0.107 4.240 4.340 0.010 0.000 0.212 213 L C 1.018 177.924 176.870 0.060 0.000 1.105 213 L CA 0.663 55.538 54.840 0.059 0.000 0.775 213 L CB -0.298 41.837 42.059 0.126 0.000 0.913 213 L HN 0.609 nan 8.230 nan 0.000 0.440 214 K N 0.338 120.773 120.400 0.059 0.000 3.150 214 K HA -0.181 4.146 4.320 0.010 0.000 0.267 214 K C -0.370 176.226 176.600 -0.007 0.000 1.028 214 K CA 0.526 56.823 56.287 0.017 0.000 0.753 214 K CB -1.326 31.172 32.500 -0.004 0.000 1.288 214 K HN 0.303 nan 8.250 nan 0.000 0.473 215 M N 0.190 119.779 119.600 -0.017 0.000 2.644 215 M HA 0.195 4.681 4.480 0.010 0.000 0.316 215 M C 0.266 176.413 176.300 -0.255 0.000 1.200 215 M CA -1.004 54.202 55.300 -0.157 0.000 0.944 215 M CB 1.087 33.538 32.600 -0.248 0.000 1.691 215 M HN 0.018 nan 8.290 nan 0.000 0.471 216 D N 1.251 121.508 120.400 -0.239 0.000 2.520 216 D HA -0.027 4.620 4.640 0.010 0.000 0.243 216 D C 1.068 177.130 176.300 -0.396 0.000 1.160 216 D CA -0.150 53.714 54.000 -0.228 0.000 0.877 216 D CB 0.900 41.601 40.800 -0.165 0.000 1.150 216 D HN 0.794 nan 8.370 nan 0.000 0.494 217 c N 3.788 122.213 118.600 -0.292 0.000 2.437 217 c HA 0.026 4.603 4.570 0.010 0.000 0.283 217 c C 2.110 176.089 174.090 -0.185 0.000 1.424 217 c CA -0.151 55.996 56.329 -0.303 0.000 1.782 217 c CB -0.621 41.906 42.510 0.027 0.000 1.833 217 c HN 0.616 nan 8.230 nan 0.000 0.532 218 K N 0.941 121.273 120.400 -0.114 0.000 2.152 218 K HA -0.122 4.204 4.320 0.010 0.000 0.206 218 K C 2.146 178.728 176.600 -0.031 0.000 1.048 218 K CA 1.548 57.836 56.287 0.002 0.000 0.933 218 K CB -0.160 32.367 32.500 0.046 0.000 0.721 218 K HN 0.578 nan 8.250 nan 0.000 0.447 219 E N 0.082 120.161 120.200 -0.201 0.000 2.153 219 E HA -0.191 4.165 4.350 0.010 0.000 0.194 219 E C 1.817 178.402 176.600 -0.025 0.000 0.988 219 E CA 1.304 57.601 56.400 -0.172 0.000 0.811 219 E CB -0.265 29.265 29.700 -0.283 0.000 0.746 219 E HN 0.561 nan 8.360 nan 0.000 0.466 220 Y N 0.701 121.023 120.300 0.036 0.000 2.352 220 Y HA -0.040 4.516 4.550 0.010 0.000 0.292 220 Y C 1.375 177.297 175.900 0.037 0.000 1.136 220 Y CA 0.336 58.451 58.100 0.026 0.000 1.227 220 Y CB 0.193 38.654 38.460 0.001 0.000 0.991 220 Y HN 0.009 nan 8.280 nan 0.000 0.545 221 N N -0.934 117.884 118.700 0.196 0.000 2.416 221 N HA 0.000 4.746 4.740 0.010 0.000 0.267 221 N C -1.265 174.324 175.510 0.132 0.000 1.294 221 N CA -0.075 53.069 53.050 0.157 0.000 0.891 221 N CB 0.270 38.863 38.487 0.177 0.000 1.238 221 N HN 0.194 nan 8.380 nan 0.000 0.508 222 Y N 2.797 123.043 120.300 -0.090 0.000 2.404 222 Y HA 0.178 4.733 4.550 0.008 0.000 0.344 222 Y C 0.555 176.317 175.900 -0.230 0.000 0.970 222 Y CA -1.118 56.792 58.100 -0.317 0.000 1.180 222 Y CB 0.618 38.866 38.460 -0.353 0.000 1.138 222 Y HN 0.008 nan 8.280 nan 0.000 0.510 223 D N 3.692 123.697 120.400 -0.658 0.000 2.369 223 D HA 0.104 4.750 4.640 0.010 0.000 0.211 223 D C -0.540 175.767 176.300 0.011 0.000 1.077 223 D CA 0.056 53.766 54.000 -0.484 0.000 0.842 223 D CB 0.088 40.608 40.800 -0.467 0.000 0.947 223 D HN 0.606 nan 8.370 nan 0.000 0.509 224 K N -2.103 118.286 120.400 -0.017 0.000 2.607 224 K HA 0.603 4.929 4.320 0.010 0.000 0.287 224 K C -1.511 175.092 176.600 0.005 0.000 0.996 224 K CA -0.851 55.482 56.287 0.078 0.000 0.876 224 K CB 1.225 33.778 32.500 0.087 0.000 1.496 224 K HN -0.189 nan 8.250 nan 0.000 0.415 225 S N 1.071 116.796 115.700 0.042 0.000 2.502 225 S HA 0.656 5.132 4.470 0.010 0.000 0.304 225 S C -0.526 174.081 174.600 0.010 0.000 1.097 225 S CA -0.858 57.350 58.200 0.014 0.000 1.045 225 S CB 0.557 63.787 63.200 0.049 0.000 1.019 225 S HN 0.581 nan 8.310 nan 0.000 0.481 226 I N -0.585 119.969 120.570 -0.028 0.000 2.934 226 I HA 0.793 4.969 4.170 0.010 0.000 0.306 226 I C -1.253 174.920 176.117 0.093 0.000 1.110 226 I CA -1.262 60.048 61.300 0.018 0.000 1.019 226 I CB 1.832 39.750 38.000 -0.137 0.000 1.227 226 I HN 0.251 nan 8.210 nan 0.000 0.434 227 V N 2.661 122.695 119.914 0.200 0.000 2.370 227 V HA 0.412 4.539 4.120 0.010 0.000 0.279 227 V C -0.927 175.315 176.094 0.246 0.000 1.029 227 V CA 0.078 62.513 62.300 0.225 0.000 0.870 227 V CB 1.008 32.986 31.823 0.258 0.000 0.984 227 V HN 0.766 nan 8.190 nan 0.000 0.451 228 D N 2.733 123.235 120.400 0.170 0.000 2.402 228 D HA 0.233 4.880 4.640 0.010 0.000 0.252 228 D C 1.049 177.407 176.300 0.097 0.000 1.294 228 D CA -0.098 53.984 54.000 0.137 0.000 0.948 228 D CB 1.898 42.759 40.800 0.102 0.000 1.202 228 D HN 0.463 nan 8.370 nan 0.000 0.561 229 S N 1.402 117.144 115.700 0.070 0.000 2.469 229 S HA -0.022 4.455 4.470 0.010 0.000 0.238 229 S C 1.745 176.367 174.600 0.036 0.000 0.998 229 S CA 0.669 58.889 58.200 0.035 0.000 0.957 229 S CB 0.034 63.215 63.200 -0.033 0.000 0.764 229 S HN 0.424 nan 8.310 nan 0.000 0.514 230 G N 0.292 109.100 108.800 0.013 0.000 3.141 230 G HA2 0.321 4.287 3.960 0.010 0.000 0.218 230 G HA3 0.321 4.287 3.960 0.010 0.000 0.218 230 G C 0.007 174.906 174.900 -0.001 0.000 1.170 230 G CA -0.160 44.925 45.100 -0.026 0.000 0.769 230 G HN 0.456 nan 8.290 nan 0.000 0.546 231 T N 0.037 114.611 114.554 0.034 0.000 2.797 231 T HA 0.362 4.718 4.350 0.010 0.000 0.279 231 T C 1.298 176.028 174.700 0.050 0.000 0.991 231 T CA -0.344 61.777 62.100 0.034 0.000 0.979 231 T CB 1.996 70.883 68.868 0.031 0.000 0.943 231 T HN -0.042 nan 8.240 nan 0.000 0.444 232 T N 3.098 117.679 114.554 0.044 0.000 2.770 232 T HA -0.011 4.345 4.350 0.010 0.000 0.263 232 T C 1.101 175.826 174.700 0.042 0.000 1.039 232 T CA 0.968 63.100 62.100 0.054 0.000 1.142 232 T CB -0.072 68.820 68.868 0.040 0.000 0.868 232 T HN 0.398 nan 8.240 nan 0.000 0.435 233 N N 1.080 119.789 118.700 0.015 0.000 2.434 233 N HA 0.360 5.106 4.740 0.010 0.000 0.266 233 N C -0.733 174.774 175.510 -0.006 0.000 1.223 233 N CA -0.718 52.326 53.050 -0.011 0.000 0.972 233 N CB 0.348 38.809 38.487 -0.043 0.000 1.207 233 N HN 0.091 nan 8.380 nan 0.000 0.525 234 L N 1.271 122.479 121.223 -0.025 0.000 2.315 234 L HA 0.267 4.613 4.340 0.010 0.000 0.283 234 L C -0.219 176.630 176.870 -0.035 0.000 1.089 234 L CA 0.151 54.976 54.840 -0.024 0.000 0.833 234 L CB -0.122 41.915 42.059 -0.037 0.000 1.170 234 L HN 0.343 nan 8.230 nan 0.000 0.442 235 R N 6.154 126.639 120.500 -0.025 0.000 2.445 235 R HA 0.680 5.026 4.340 0.010 0.000 0.308 235 R C -1.259 175.035 176.300 -0.010 0.000 0.961 235 R CA -0.745 55.333 56.100 -0.036 0.000 0.862 235 R CB 1.410 31.676 30.300 -0.056 0.000 1.144 235 R HN 0.607 nan 8.270 nan 0.000 0.447 236 L N 3.753 124.992 121.223 0.025 0.000 2.362 236 L HA 0.517 4.864 4.340 0.010 0.000 0.271 236 L C -2.323 174.592 176.870 0.076 0.000 1.002 236 L CA -2.755 52.135 54.840 0.083 0.000 0.818 236 L CB 2.285 44.451 42.059 0.179 0.000 1.298 236 L HN 0.277 nan 8.230 nan 0.000 0.420 237 P HA -0.035 nan 4.420 nan 0.000 0.266 237 P C 0.272 177.654 177.300 0.136 0.000 1.193 237 P CA -0.086 63.062 63.100 0.081 0.000 0.770 237 P CB 0.672 32.443 31.700 0.118 0.000 0.836 238 K N 3.255 123.722 120.400 0.112 0.000 2.052 238 K HA -0.268 4.058 4.320 0.010 0.000 0.215 238 K C 1.421 178.130 176.600 0.183 0.000 1.053 238 K CA 2.030 58.402 56.287 0.142 0.000 0.934 238 K CB -0.169 32.390 32.500 0.099 0.000 0.717 238 K HN 0.280 nan 8.250 nan 0.000 0.450 239 K N 0.009 120.486 120.400 0.129 0.000 2.097 239 K HA -0.080 4.247 4.320 0.010 0.000 0.205 239 K C 2.055 178.715 176.600 0.100 0.000 1.050 239 K CA 1.339 57.679 56.287 0.089 0.000 0.938 239 K CB 0.050 32.570 32.500 0.033 0.000 0.718 239 K HN 0.033 nan 8.250 nan 0.000 0.442 240 V N 1.029 121.027 119.914 0.139 0.000 2.379 240 V HA -0.213 3.913 4.120 0.010 0.000 0.245 240 V C 1.945 178.129 176.094 0.149 0.000 1.044 240 V CA 1.466 63.864 62.300 0.164 0.000 1.036 240 V CB -0.521 31.438 31.823 0.226 0.000 0.664 240 V HN 0.209 nan 8.190 nan 0.000 0.453 241 F N 1.520 121.500 119.950 0.050 0.000 2.126 241 F HA -0.205 4.327 4.527 0.008 0.000 0.299 241 F C 2.326 178.152 175.800 0.043 0.000 1.096 241 F CA 2.163 60.190 58.000 0.045 0.000 1.255 241 F CB -0.210 38.818 39.000 0.047 0.000 0.997 241 F HN 0.220 nan 8.300 nan 0.000 0.479 242 E N 0.142 120.350 120.200 0.013 0.000 2.072 242 E HA -0.167 4.189 4.350 0.010 0.000 0.191 242 E C 2.390 178.898 176.600 -0.154 0.000 0.985 242 E CA 1.029 57.367 56.400 -0.104 0.000 0.801 242 E CB -0.450 29.271 29.700 0.034 0.000 0.750 242 E HN 0.495 nan 8.360 nan 0.000 0.452 243 A N 1.393 124.169 122.820 -0.073 0.000 1.933 243 A HA -0.096 4.230 4.320 0.010 0.000 0.218 243 A C 2.357 179.878 177.584 -0.105 0.000 1.175 243 A CA 1.634 53.632 52.037 -0.065 0.000 0.628 243 A CB -0.575 18.423 19.000 -0.004 0.000 0.814 243 A HN 0.291 nan 8.150 nan 0.000 0.444 244 A N -0.605 122.140 122.820 -0.126 0.000 1.873 244 A HA 0.033 4.359 4.320 0.010 0.000 0.215 244 A C 2.209 179.674 177.584 -0.200 0.000 1.186 244 A CA 1.681 53.638 52.037 -0.134 0.000 0.616 244 A CB -0.904 18.029 19.000 -0.111 0.000 0.823 244 A HN 0.372 nan 8.150 nan 0.000 0.442 245 V N 0.400 120.096 119.914 -0.363 0.000 2.407 245 V HA -0.266 3.860 4.120 0.010 0.000 0.248 245 V C 2.532 178.354 176.094 -0.452 0.000 1.055 245 V CA 2.347 64.375 62.300 -0.455 0.000 1.049 245 V CB -0.655 30.774 31.823 -0.656 0.000 0.662 245 V HN 0.684 nan 8.190 nan 0.000 0.455 246 K N -0.072 120.132 120.400 -0.326 0.000 2.063 246 K HA -0.219 4.107 4.320 0.010 0.000 0.208 246 K C 2.478 178.960 176.600 -0.196 0.000 1.048 246 K CA 1.869 58.005 56.287 -0.252 0.000 0.928 246 K CB -0.291 32.112 32.500 -0.163 0.000 0.713 246 K HN 0.412 nan 8.250 nan 0.000 0.442 247 S N 0.332 115.944 115.700 -0.145 0.000 2.383 247 S HA -0.043 4.433 4.470 0.010 0.000 0.227 247 S C 1.874 176.439 174.600 -0.059 0.000 1.026 247 S CA 0.916 59.068 58.200 -0.080 0.000 0.981 247 S CB -0.175 62.997 63.200 -0.048 0.000 0.818 247 S HN 0.348 nan 8.310 nan 0.000 0.472 248 I N 0.821 121.343 120.570 -0.081 0.000 2.353 248 I HA -0.093 4.083 4.170 0.010 0.000 0.248 248 I C 2.548 178.652 176.117 -0.022 0.000 1.119 248 I CA 0.894 62.216 61.300 0.038 0.000 1.417 248 I CB -0.233 37.859 38.000 0.153 0.000 1.078 248 I HN 0.229 nan 8.210 nan 0.000 0.421 249 K N 1.111 121.314 120.400 -0.330 0.000 2.032 249 K HA -0.171 4.156 4.320 0.010 0.000 0.209 249 K C 2.298 178.863 176.600 -0.058 0.000 1.048 249 K CA 1.662 57.759 56.287 -0.317 0.000 0.927 249 K CB -0.276 31.904 32.500 -0.533 0.000 0.712 249 K HN 0.297 nan 8.250 nan 0.000 0.441 250 A N 1.254 124.028 122.820 -0.077 0.000 1.933 250 A HA -0.136 4.190 4.320 0.010 0.000 0.218 250 A C 2.297 179.885 177.584 0.007 0.000 1.175 250 A CA 1.924 53.944 52.037 -0.029 0.000 0.628 250 A CB -0.618 18.359 19.000 -0.038 0.000 0.814 250 A HN 0.369 nan 8.150 nan 0.000 0.444 251 A N -0.092 122.741 122.820 0.022 0.000 2.014 251 A HA 0.037 4.363 4.320 0.010 0.000 0.218 251 A C 2.138 179.727 177.584 0.008 0.000 1.163 251 A CA 1.850 53.908 52.037 0.035 0.000 0.652 251 A CB -0.529 18.517 19.000 0.076 0.000 0.808 251 A HN 1.000 nan 8.150 nan 0.000 0.449 252 S N -0.324 115.392 115.700 0.027 0.000 2.568 252 S HA 0.077 4.553 4.470 0.010 0.000 0.232 252 S C 1.390 176.066 174.600 0.126 0.000 0.975 252 S CA 0.593 58.786 58.200 -0.011 0.000 0.949 252 S CB -0.353 62.804 63.200 -0.073 0.000 0.829 252 S HN 0.709 nan 8.310 nan 0.000 0.479 253 S N 1.419 117.171 115.700 0.087 0.000 2.465 253 S HA -0.163 4.313 4.470 0.010 0.000 0.241 253 S C 1.656 176.271 174.600 0.025 0.000 1.000 253 S CA 1.500 59.746 58.200 0.077 0.000 0.964 253 S CB -1.435 61.787 63.200 0.036 0.000 0.763 253 S HN 0.516 nan 8.310 nan 0.000 0.512 254 T N 2.127 116.680 114.554 -0.002 0.000 2.737 254 T HA -0.082 4.274 4.350 0.010 0.000 0.269 254 T C 0.811 175.474 174.700 -0.062 0.000 1.040 254 T CA 1.399 63.480 62.100 -0.032 0.000 1.142 254 T CB -0.229 68.612 68.868 -0.044 0.000 0.861 254 T HN 0.648 nan 8.240 nan 0.000 0.456 255 E N 0.436 120.579 120.200 -0.095 0.000 2.243 255 E HA 0.595 4.951 4.350 0.010 0.000 0.260 255 E C -0.638 175.691 176.600 -0.452 0.000 0.985 255 E CA -0.837 55.408 56.400 -0.258 0.000 0.858 255 E CB 1.403 30.934 29.700 -0.281 0.000 1.210 255 E HN -0.131 nan 8.360 nan 0.000 0.411 256 K N 0.897 120.918 120.400 -0.632 0.000 2.324 256 K HA 0.492 4.818 4.320 0.010 0.000 0.253 256 K C -1.812 174.347 176.600 -0.734 0.000 0.932 256 K CA -0.400 55.596 56.287 -0.484 0.000 0.799 256 K CB 0.672 33.049 32.500 -0.205 0.000 1.154 256 K HN 0.310 nan 8.250 nan 0.000 0.425 257 F N 2.797 122.755 119.950 0.015 0.000 2.577 257 F HA 0.510 5.043 4.527 0.010 0.000 0.318 257 F C -1.767 174.028 175.800 -0.008 0.000 1.065 257 F CA -2.256 55.666 58.000 -0.131 0.000 0.929 257 F CB 1.209 39.996 39.000 -0.355 0.000 1.237 257 F HN 0.412 nan 8.300 nan 0.000 0.468 258 P HA 0.033 nan 4.420 nan 0.000 0.267 258 P C 0.202 177.657 177.300 0.258 0.000 1.200 258 P CA 0.112 63.304 63.100 0.153 0.000 0.772 258 P CB 0.725 32.484 31.700 0.098 0.000 0.855 259 D N 1.534 122.095 120.400 0.268 0.000 2.312 259 D HA -0.055 4.591 4.640 0.010 0.000 0.211 259 D C 1.910 178.390 176.300 0.300 0.000 0.964 259 D CA 1.200 55.415 54.000 0.359 0.000 0.877 259 D CB -0.342 40.612 40.800 0.255 0.000 0.924 259 D HN 0.511 nan 8.370 nan 0.000 0.515 260 G N -0.664 108.262 108.800 0.209 0.000 2.572 260 G HA2 -0.205 3.761 3.960 0.010 0.000 0.216 260 G HA3 -0.205 3.761 3.960 0.010 0.000 0.216 260 G C 1.338 176.328 174.900 0.151 0.000 1.133 260 G CA 0.079 45.278 45.100 0.166 0.000 0.791 260 G HN 0.299 nan 8.290 nan 0.000 0.538 261 F N 0.532 120.457 119.950 -0.042 0.000 2.102 261 F HA -0.032 4.501 4.527 0.010 0.000 0.298 261 F C 2.061 177.736 175.800 -0.208 0.000 1.105 261 F CA 1.177 59.050 58.000 -0.211 0.000 1.239 261 F CB -0.224 38.495 39.000 -0.469 0.000 0.991 261 F HN 0.229 nan 8.300 nan 0.000 0.474 262 W N 0.341 121.609 121.300 -0.053 0.000 2.699 262 W HA 0.044 4.710 4.660 0.010 0.000 0.249 262 W C 1.589 178.194 176.519 0.143 0.000 1.280 262 W CA 0.253 57.479 57.345 -0.198 0.000 1.345 262 W CB -0.296 29.108 29.460 -0.094 0.000 1.128 262 W HN -0.002 nan 8.180 nan 0.000 0.642 263 L N 0.108 121.507 121.223 0.293 0.000 2.607 263 L HA 0.325 4.671 4.340 0.010 0.000 0.228 263 L C 1.899 178.860 176.870 0.151 0.000 1.123 263 L CA 0.614 55.605 54.840 0.251 0.000 0.890 263 L CB -0.597 41.574 42.059 0.185 0.000 1.103 263 L HN 0.226 nan 8.230 nan 0.000 0.468 264 G N 0.219 109.075 108.800 0.093 0.000 2.179 264 G HA2 -0.305 3.662 3.960 0.010 0.000 0.260 264 G HA3 -0.305 3.662 3.960 0.010 0.000 0.260 264 G C 0.778 175.697 174.900 0.031 0.000 0.977 264 G CA 0.687 45.808 45.100 0.036 0.000 0.641 264 G HN 0.461 nan 8.290 nan 0.000 0.533 265 E N -0.102 120.129 120.200 0.051 0.000 2.042 265 E HA 0.080 4.436 4.350 0.010 0.000 0.189 265 E C 1.330 177.968 176.600 0.063 0.000 0.974 265 E CA 0.683 57.117 56.400 0.057 0.000 0.806 265 E CB 0.032 29.772 29.700 0.067 0.000 0.769 265 E HN 0.676 nan 8.360 nan 0.000 0.451 266 Q N 1.151 121.004 119.800 0.088 0.000 2.222 266 Q HA 0.405 4.751 4.340 0.010 0.000 0.252 266 Q C -0.414 175.692 176.000 0.177 0.000 0.926 266 Q CA -0.497 55.370 55.803 0.107 0.000 0.899 266 Q CB 1.645 30.449 28.738 0.111 0.000 1.250 266 Q HN 0.161 nan 8.270 nan 0.000 0.441 267 L N -1.076 120.226 121.223 0.132 0.000 2.375 267 L HA 0.838 5.184 4.340 0.010 0.000 0.268 267 L C -0.491 176.410 176.870 0.052 0.000 1.058 267 L CA -1.072 53.869 54.840 0.167 0.000 0.803 267 L CB 1.038 43.144 42.059 0.079 0.000 1.212 267 L HN 0.350 nan 8.230 nan 0.000 0.451 268 V N 1.294 121.193 119.914 -0.026 0.000 2.667 268 V HA 0.654 4.781 4.120 0.010 0.000 0.308 268 V C -0.471 175.385 176.094 -0.398 0.000 1.048 268 V CA -0.270 61.812 62.300 -0.363 0.000 0.928 268 V CB 1.680 33.082 31.823 -0.701 0.000 1.004 268 V HN 1.071 nan 8.190 nan 0.000 0.444 269 c N 5.033 123.295 118.600 -0.564 0.000 2.779 269 c HA 0.767 5.344 4.570 0.010 0.000 0.314 269 c C -0.903 172.838 174.090 -0.582 0.000 1.231 269 c CA -0.997 55.103 56.329 -0.381 0.000 1.652 269 c CB 1.661 44.052 42.510 -0.199 0.000 2.198 269 c HN 0.922 nan 8.230 nan 0.000 0.483 270 W N 0.291 121.605 121.300 0.023 0.000 3.062 270 W HA 0.400 5.066 4.660 0.010 0.000 0.336 270 W C -0.378 176.142 176.519 0.003 0.000 1.224 270 W CA -0.450 56.898 57.345 0.004 0.000 1.159 270 W CB 1.099 30.559 29.460 -0.001 0.000 1.454 270 W HN 0.715 nan 8.180 nan 0.000 0.569 271 Q N 1.482 121.421 119.800 0.231 0.000 2.333 271 Q HA 0.260 4.606 4.340 0.010 0.000 0.299 271 Q C 0.313 176.397 176.000 0.139 0.000 1.067 271 Q CA 0.248 56.131 55.803 0.134 0.000 0.943 271 Q CB 0.919 29.716 28.738 0.098 0.000 1.233 271 Q HN 0.454 nan 8.270 nan 0.000 0.401 272 A N 3.161 126.041 122.820 0.100 0.000 2.553 272 A HA 0.325 4.651 4.320 0.010 0.000 0.258 272 A C 1.128 178.772 177.584 0.100 0.000 1.069 272 A CA 0.835 52.932 52.037 0.100 0.000 0.767 272 A CB -0.951 18.091 19.000 0.070 0.000 0.997 272 A HN 1.287 nan 8.150 nan 0.000 0.512 273 G N 1.726 110.599 108.800 0.121 0.000 2.179 273 G HA2 -0.194 3.772 3.960 0.010 0.000 0.220 273 G HA3 -0.194 3.772 3.960 0.010 0.000 0.220 273 G C 0.697 175.639 174.900 0.070 0.000 0.990 273 G CA 0.919 46.084 45.100 0.108 0.000 0.646 273 G HN 2.012 nan 8.290 nan 0.000 0.517 274 T N -1.463 113.116 114.554 0.042 0.000 3.129 274 T HA 0.408 4.764 4.350 0.010 0.000 0.267 274 T C 0.778 175.327 174.700 -0.251 0.000 1.018 274 T CA 0.834 62.910 62.100 -0.038 0.000 0.903 274 T CB 0.451 69.331 68.868 0.020 0.000 1.067 274 T HN 0.349 nan 8.240 nan 0.000 0.549 275 T N 6.023 120.371 114.554 -0.342 0.000 2.831 275 T HA 0.160 4.516 4.350 0.010 0.000 0.291 275 T C -2.162 171.947 174.700 -0.986 0.000 0.981 275 T CA -0.546 60.987 62.100 -0.944 0.000 1.174 275 T CB 0.595 68.780 68.868 -1.140 0.000 0.929 275 T HN 0.234 nan 8.240 nan 0.000 0.532 276 P HA 0.102 nan 4.420 nan 0.000 0.226 276 P C 0.233 177.390 177.300 -0.238 0.000 1.783 276 P CA -0.305 62.487 63.100 -0.515 0.000 0.980 276 P CB -0.343 31.072 31.700 -0.475 0.000 1.967 277 W N 2.038 123.306 121.300 -0.053 0.000 2.331 277 W HA -0.263 4.403 4.660 0.010 0.000 0.291 277 W C 2.098 178.731 176.519 0.189 0.000 1.214 277 W CA 1.373 58.763 57.345 0.075 0.000 1.228 277 W CB -1.279 28.188 29.460 0.011 0.000 1.135 277 W HN 0.324 nan 8.180 nan 0.000 0.537 278 N N 1.531 120.449 118.700 0.363 0.000 2.289 278 N HA -0.188 4.558 4.740 0.010 0.000 0.184 278 N C 1.521 177.166 175.510 0.225 0.000 1.016 278 N CA 1.790 55.057 53.050 0.362 0.000 0.872 278 N CB -0.984 37.618 38.487 0.192 0.000 0.973 278 N HN 0.361 nan 8.380 nan 0.000 0.433 279 I N -3.955 116.651 120.570 0.061 0.000 3.428 279 I HA 0.229 4.406 4.170 0.010 0.000 0.286 279 I C -0.524 175.498 176.117 -0.159 0.000 1.287 279 I CA -0.182 61.060 61.300 -0.097 0.000 1.396 279 I CB -0.254 37.593 38.000 -0.255 0.000 1.062 279 I HN -0.141 nan 8.210 nan 0.000 0.471 280 F N 4.075 124.152 119.950 0.212 0.000 2.408 280 F HA 0.550 5.083 4.527 0.010 0.000 0.344 280 F C -2.062 173.902 175.800 0.273 0.000 1.112 280 F CA -2.882 55.286 58.000 0.279 0.000 1.096 280 F CB 0.580 39.750 39.000 0.283 0.000 1.129 280 F HN -0.144 nan 8.300 nan 0.000 0.486 281 P HA 0.192 nan 4.420 nan 0.000 0.276 281 P C -0.695 176.802 177.300 0.329 0.000 1.244 281 P CA -0.312 62.972 63.100 0.306 0.000 0.801 281 P CB 1.351 33.188 31.700 0.227 0.000 1.006 282 V N -0.387 119.643 119.914 0.193 0.000 2.834 282 V HA 0.453 4.579 4.120 0.010 0.000 0.301 282 V C 0.179 176.347 176.094 0.124 0.000 1.066 282 V CA -0.494 61.900 62.300 0.155 0.000 1.052 282 V CB 0.255 32.109 31.823 0.052 0.000 1.021 282 V HN 0.288 nan 8.190 nan 0.000 0.480 283 I N 2.830 123.462 120.570 0.104 0.000 2.406 283 I HA 0.442 4.619 4.170 0.010 0.000 0.290 283 I C -0.052 176.040 176.117 -0.041 0.000 0.999 283 I CA -0.170 61.140 61.300 0.016 0.000 1.124 283 I CB 2.001 39.988 38.000 -0.022 0.000 1.289 283 I HN 0.690 nan 8.210 nan 0.000 0.441 284 S N 7.147 122.795 115.700 -0.088 0.000 2.456 284 S HA 0.589 5.065 4.470 0.010 0.000 0.316 284 S C -0.380 174.082 174.600 -0.229 0.000 1.089 284 S CA -0.610 57.471 58.200 -0.199 0.000 1.101 284 S CB 1.001 64.066 63.200 -0.225 0.000 0.995 284 S HN 0.346 nan 8.310 nan 0.000 0.468 285 L N 3.897 124.917 121.223 -0.339 0.000 2.272 285 L HA 0.482 4.828 4.340 0.010 0.000 0.289 285 L C -1.157 175.402 176.870 -0.517 0.000 1.032 285 L CA -0.782 53.847 54.840 -0.351 0.000 0.810 285 L CB 0.438 42.289 42.059 -0.347 0.000 1.205 285 L HN 0.592 nan 8.230 nan 0.000 0.422 286 Y N 3.912 123.918 120.300 -0.491 0.000 2.327 286 Y HA 0.488 5.044 4.550 0.010 0.000 0.336 286 Y C 0.161 175.733 175.900 -0.546 0.000 1.035 286 Y CA -0.349 57.415 58.100 -0.559 0.000 1.165 286 Y CB 1.104 39.282 38.460 -0.469 0.000 1.181 286 Y HN 0.372 nan 8.280 nan 0.000 0.494 287 L N 4.261 125.073 121.223 -0.684 0.000 2.334 287 L HA 0.483 4.829 4.340 0.010 0.000 0.273 287 L C 0.134 176.784 176.870 -0.367 0.000 1.013 287 L CA -1.111 53.379 54.840 -0.583 0.000 0.816 287 L CB 1.689 43.241 42.059 -0.845 0.000 1.278 287 L HN 0.624 nan 8.230 nan 0.000 0.431 288 M N 1.387 120.921 119.600 -0.110 0.000 2.251 288 M HA 0.194 4.680 4.480 0.010 0.000 0.343 288 M C 0.430 176.829 176.300 0.165 0.000 1.245 288 M CA 0.453 55.775 55.300 0.036 0.000 1.061 288 M CB 0.722 33.364 32.600 0.071 0.000 1.723 288 M HN 0.727 nan 8.290 nan 0.000 0.449 289 G N 2.676 111.618 108.800 0.237 0.000 2.606 289 G HA2 0.275 4.242 3.960 0.010 0.000 0.262 289 G HA3 0.275 4.242 3.960 0.010 0.000 0.262 289 G C 0.030 175.093 174.900 0.271 0.000 1.394 289 G CA -0.356 44.972 45.100 0.380 0.000 1.044 289 G HN 0.789 nan 8.290 nan 0.000 0.553 290 E N -1.246 119.106 120.200 0.254 0.000 2.460 290 E HA 0.113 4.469 4.350 0.010 0.000 0.200 290 E C 0.916 177.587 176.600 0.119 0.000 1.011 290 E CA 0.112 56.609 56.400 0.162 0.000 0.912 290 E CB 0.801 30.577 29.700 0.126 0.000 0.953 290 E HN 0.317 nan 8.360 nan 0.000 0.494 291 V N -1.883 118.112 119.914 0.136 0.000 3.113 291 V HA 0.518 4.644 4.120 0.010 0.000 0.316 291 V C 0.317 176.473 176.094 0.102 0.000 1.125 291 V CA -0.954 61.408 62.300 0.102 0.000 1.026 291 V CB 1.471 33.350 31.823 0.094 0.000 1.080 291 V HN -0.183 nan 8.190 nan 0.000 0.444 292 T N 3.361 117.962 114.554 0.077 0.000 2.908 292 T HA 0.139 4.496 4.350 0.010 0.000 0.301 292 T C 0.691 175.437 174.700 0.077 0.000 1.019 292 T CA 1.142 63.283 62.100 0.068 0.000 1.152 292 T CB -0.504 68.394 68.868 0.051 0.000 0.966 292 T HN 1.035 nan 8.240 nan 0.000 0.540 293 N N 1.138 119.882 118.700 0.074 0.000 2.708 293 N HA -0.154 4.592 4.740 0.010 0.000 0.251 293 N C -0.184 175.388 175.510 0.102 0.000 1.123 293 N CA 0.882 53.977 53.050 0.075 0.000 0.739 293 N CB -0.609 37.914 38.487 0.060 0.000 1.113 293 N HN 0.733 nan 8.380 nan 0.000 0.561 294 Q N 0.770 120.649 119.800 0.131 0.000 2.333 294 Q HA 0.550 4.896 4.340 0.010 0.000 0.267 294 Q C -0.414 175.718 176.000 0.219 0.000 1.012 294 Q CA -0.261 55.653 55.803 0.184 0.000 0.824 294 Q CB 1.625 30.488 28.738 0.208 0.000 1.290 294 Q HN 0.309 nan 8.270 nan 0.000 0.449 295 S N 2.928 118.775 115.700 0.246 0.000 2.810 295 S HA 0.901 5.377 4.470 0.010 0.000 0.315 295 S C -0.548 174.241 174.600 0.315 0.000 1.138 295 S CA -0.629 57.703 58.200 0.220 0.000 0.889 295 S CB 1.302 64.564 63.200 0.104 0.000 1.236 295 S HN 0.584 nan 8.310 nan 0.000 0.548 296 F N -1.508 118.434 119.950 -0.012 0.000 2.685 296 F HA 0.853 5.386 4.527 0.011 0.000 0.315 296 F C -0.855 174.663 175.800 -0.471 0.000 1.126 296 F CA -1.326 56.526 58.000 -0.247 0.000 0.950 296 F CB 1.312 39.987 39.000 -0.541 0.000 1.360 296 F HN 0.943 nan 8.300 nan 0.000 0.469 297 R N 2.128 122.264 120.500 -0.606 0.000 2.750 297 R HA 0.841 5.187 4.340 0.010 0.000 0.281 297 R C -1.488 174.458 176.300 -0.590 0.000 0.972 297 R CA -0.933 54.579 56.100 -0.979 0.000 0.912 297 R CB 2.517 31.821 30.300 -1.660 0.000 1.187 297 R HN 0.999 nan 8.270 nan 0.000 0.464 298 I N -0.579 119.604 120.570 -0.645 0.000 2.441 298 I HA 0.504 4.680 4.170 0.010 0.000 0.295 298 I C -1.036 174.902 176.117 -0.297 0.000 0.994 298 I CA -0.748 60.246 61.300 -0.510 0.000 1.144 298 I CB 2.472 39.933 38.000 -0.899 0.000 1.314 298 I HN 0.515 nan 8.210 nan 0.000 0.445 299 T N 6.943 121.463 114.554 -0.056 0.000 2.797 299 T HA 0.568 4.924 4.350 0.010 0.000 0.279 299 T C -0.076 174.707 174.700 0.138 0.000 0.991 299 T CA -0.396 61.700 62.100 -0.008 0.000 0.979 299 T CB 1.462 70.308 68.868 -0.037 0.000 0.943 299 T HN 0.338 nan 8.240 nan 0.000 0.444 300 I N 3.883 124.513 120.570 0.100 0.000 2.377 300 I HA 0.403 4.579 4.170 0.010 0.000 0.293 300 I C 0.147 176.329 176.117 0.107 0.000 0.987 300 I CA -0.795 60.583 61.300 0.129 0.000 1.185 300 I CB 1.271 39.372 38.000 0.169 0.000 1.341 300 I HN 0.475 nan 8.210 nan 0.000 0.455 301 L N 7.405 128.630 121.223 0.004 0.000 2.399 301 L HA 0.360 4.706 4.340 0.010 0.000 0.265 301 L C -1.090 175.651 176.870 -0.216 0.000 1.089 301 L CA -1.490 53.301 54.840 -0.081 0.000 0.802 301 L CB 0.952 42.891 42.059 -0.201 0.000 1.180 301 L HN 0.332 nan 8.230 nan 0.000 0.454 302 P HA -0.186 nan 4.420 nan 0.000 0.219 302 P C 0.919 177.834 177.300 -0.642 0.000 1.146 302 P CA 1.193 63.753 63.100 -0.899 0.000 0.808 302 P CB 0.268 31.826 31.700 -0.237 0.000 0.779 303 Q N -0.338 119.098 119.800 -0.607 0.000 2.368 303 Q HA -0.147 4.199 4.340 0.010 0.000 0.210 303 Q C 2.329 178.142 176.000 -0.312 0.000 0.982 303 Q CA 1.426 56.834 55.803 -0.659 0.000 0.884 303 Q CB -0.580 27.661 28.738 -0.828 0.000 0.933 303 Q HN 0.475 nan 8.270 nan 0.000 0.460 304 Q N -1.450 118.191 119.800 -0.265 0.000 2.259 304 Q HA -0.050 4.296 4.340 0.010 0.000 0.201 304 Q C 0.931 176.929 176.000 -0.004 0.000 0.938 304 Q CA 0.906 56.648 55.803 -0.102 0.000 0.872 304 Q CB 0.245 28.955 28.738 -0.046 0.000 0.971 304 Q HN 0.681 nan 8.270 nan 0.000 0.494 305 Y N -1.615 118.677 120.300 -0.015 0.000 2.457 305 Y HA 0.403 4.960 4.550 0.011 0.000 0.263 305 Y C -0.020 175.872 175.900 -0.013 0.000 1.164 305 Y CA -0.348 57.726 58.100 -0.044 0.000 1.274 305 Y CB 0.052 38.468 38.460 -0.074 0.000 1.097 305 Y HN -0.183 nan 8.280 nan 0.000 0.523 306 L N 3.248 124.440 121.223 -0.053 0.000 2.297 306 L HA 0.441 4.787 4.340 0.010 0.000 0.277 306 L C 0.003 177.013 176.870 0.233 0.000 1.040 306 L CA -0.618 54.275 54.840 0.088 0.000 0.867 306 L CB 1.030 43.017 42.059 -0.119 0.000 1.244 306 L HN 0.133 nan 8.230 nan 0.000 0.433 307 R N 5.730 126.371 120.500 0.235 0.000 2.298 307 R HA 0.310 4.656 4.340 0.010 0.000 0.310 307 R C -2.304 174.167 176.300 0.284 0.000 1.068 307 R CA -1.355 54.874 56.100 0.215 0.000 0.957 307 R CB 0.920 31.291 30.300 0.118 0.000 1.003 307 R HN 0.211 nan 8.270 nan 0.000 0.454 308 P HA -0.006 nan 4.420 nan 0.000 0.271 308 P C -0.607 176.688 177.300 -0.009 0.000 1.226 308 P CA -0.069 63.071 63.100 0.067 0.000 0.765 308 P CB 1.132 32.886 31.700 0.090 0.000 0.835 318 D N 0.716 121.136 120.400 0.034 0.000 2.313 318 D HA 0.398 5.044 4.640 0.010 0.000 0.239 318 D C -0.285 175.913 176.300 -0.171 0.000 1.142 318 D CA 0.131 54.097 54.000 -0.058 0.000 0.847 318 D CB 0.607 41.494 40.800 0.145 0.000 1.082 318 D HN 0.186 nan 8.370 nan 0.000 0.480 319 c N 2.726 121.071 118.600 -0.424 0.000 2.493 319 c HA 0.644 5.220 4.570 0.010 0.000 0.326 319 c C -0.612 173.129 174.090 -0.582 0.000 1.200 319 c CA -0.776 55.348 56.329 -0.342 0.000 1.739 319 c CB 0.229 42.635 42.510 -0.174 0.000 2.300 319 c HN 0.539 nan 8.230 nan 0.000 0.500 320 Y N 0.050 120.406 120.300 0.093 0.000 2.562 320 Y HA 0.524 5.080 4.550 0.010 0.000 0.345 320 Y C 0.061 176.078 175.900 0.196 0.000 1.045 320 Y CA -0.886 57.307 58.100 0.154 0.000 1.028 320 Y CB 1.339 39.923 38.460 0.206 0.000 1.297 320 Y HN 0.447 nan 8.280 nan 0.000 0.463 321 K N 1.477 122.059 120.400 0.304 0.000 2.203 321 K HA 0.367 4.693 4.320 0.010 0.000 0.251 321 K C -1.402 175.281 176.600 0.137 0.000 0.944 321 K CA -0.971 55.431 56.287 0.192 0.000 0.829 321 K CB 1.805 34.362 32.500 0.095 0.000 1.125 321 K HN 0.516 nan 8.250 nan 0.000 0.430 322 F N 1.923 121.654 119.950 -0.366 0.000 2.502 322 F HA 0.145 4.677 4.527 0.009 0.000 0.371 322 F C 0.453 176.189 175.800 -0.106 0.000 1.083 322 F CA -0.499 57.265 58.000 -0.393 0.000 1.174 322 F CB 0.470 38.922 39.000 -0.915 0.000 1.096 322 F HN 0.616 nan 8.300 nan 0.000 0.545 323 A N 7.763 130.413 122.820 -0.283 0.000 2.610 323 A HA 0.406 4.732 4.320 0.010 0.000 0.286 323 A C 0.072 177.462 177.584 -0.323 0.000 1.306 323 A CA -0.257 51.660 52.037 -0.201 0.000 0.942 323 A CB -0.952 18.024 19.000 -0.040 0.000 1.112 323 A HN 0.607 nan 8.150 nan 0.000 0.527 324 I N 1.389 121.525 120.570 -0.722 0.000 2.378 324 I HA 0.420 4.597 4.170 0.010 0.000 0.291 324 I C 0.116 176.159 176.117 -0.124 0.000 0.992 324 I CA -0.336 60.688 61.300 -0.460 0.000 1.154 324 I CB 2.109 39.733 38.000 -0.627 0.000 1.315 324 I HN 0.326 nan 8.210 nan 0.000 0.448 325 S N 4.450 120.130 115.700 -0.032 0.000 2.651 325 S HA 0.458 4.934 4.470 0.010 0.000 0.279 325 S C -0.957 173.360 174.600 -0.472 0.000 1.148 325 S CA -0.923 57.154 58.200 -0.205 0.000 0.837 325 S CB 2.018 65.123 63.200 -0.159 0.000 1.138 325 S HN 0.642 nan 8.310 nan 0.000 0.478 326 Q N 0.452 119.730 119.800 -0.870 0.000 2.259 326 Q HA 0.595 4.941 4.340 0.010 0.000 0.246 326 Q C -0.702 175.122 176.000 -0.292 0.000 0.920 326 Q CA -0.320 55.058 55.803 -0.707 0.000 0.895 326 Q CB 1.209 29.458 28.738 -0.816 0.000 1.220 326 Q HN 0.777 nan 8.270 nan 0.000 0.439 327 S N 0.704 116.303 115.700 -0.169 0.000 2.570 327 S HA 0.430 4.906 4.470 0.010 0.000 0.286 327 S C -0.205 174.341 174.600 -0.091 0.000 1.099 327 S CA -0.187 57.945 58.200 -0.113 0.000 0.913 327 S CB 1.610 64.753 63.200 -0.094 0.000 1.085 327 S HN 0.707 nan 8.310 nan 0.000 0.480 328 S N 0.642 116.286 115.700 -0.093 0.000 2.629 328 S HA 0.154 4.630 4.470 0.010 0.000 0.236 328 S C 0.656 175.163 174.600 -0.155 0.000 1.010 328 S CA 0.390 58.530 58.200 -0.099 0.000 0.981 328 S CB -0.118 63.044 63.200 -0.064 0.000 0.919 328 S HN 0.901 nan 8.310 nan 0.000 0.514 329 T N -1.752 112.709 114.554 -0.155 0.000 3.339 329 T HA 0.630 4.986 4.350 0.010 0.000 0.292 329 T C 0.822 175.395 174.700 -0.211 0.000 1.012 329 T CA 0.061 62.051 62.100 -0.183 0.000 0.937 329 T CB 0.052 68.838 68.868 -0.136 0.000 1.164 329 T HN 1.301 nan 8.240 nan 0.000 0.509 330 G N 1.030 109.705 108.800 -0.209 0.000 2.655 330 G HA2 -0.005 3.961 3.960 0.010 0.000 0.680 330 G HA3 -0.005 3.961 3.960 0.010 0.000 0.680 330 G C -0.496 174.343 174.900 -0.101 0.000 1.302 330 G CA -0.668 44.333 45.100 -0.165 0.000 0.872 330 G HN 0.468 nan 8.290 nan 0.000 0.540 331 T N 0.050 114.570 114.554 -0.057 0.000 2.884 331 T HA 0.497 4.853 4.350 0.010 0.000 0.298 331 T C 0.360 175.026 174.700 -0.056 0.000 0.998 331 T CA 0.124 62.205 62.100 -0.031 0.000 1.124 331 T CB 1.353 70.223 68.868 0.004 0.000 0.931 331 T HN 1.126 nan 8.240 nan 0.000 0.531 332 V N 4.889 124.778 119.914 -0.042 0.000 2.407 332 V HA 0.325 4.451 4.120 0.010 0.000 0.291 332 V C -0.023 176.073 176.094 0.003 0.000 1.018 332 V CA -0.712 61.570 62.300 -0.031 0.000 0.842 332 V CB 1.425 33.225 31.823 -0.038 0.000 0.996 332 V HN 0.895 nan 8.190 nan 0.000 0.426 333 M N 4.630 124.249 119.600 0.031 0.000 2.497 333 M HA 0.391 4.878 4.480 0.010 0.000 0.336 333 M C 0.939 177.291 176.300 0.086 0.000 1.378 333 M CA 0.182 55.516 55.300 0.058 0.000 1.375 333 M CB 0.522 33.169 32.600 0.078 0.000 1.337 333 M HN 0.819 nan 8.290 nan 0.000 0.461 334 G N 0.930 109.772 108.800 0.069 0.000 2.543 334 G HA2 0.523 4.489 3.960 0.010 0.000 0.267 334 G HA3 0.523 4.489 3.960 0.010 0.000 0.267 334 G C 0.873 175.831 174.900 0.097 0.000 1.406 334 G CA -0.000 45.146 45.100 0.077 0.000 1.048 334 G HN 0.692 nan 8.290 nan 0.000 0.548 335 A N -1.047 121.834 122.820 0.100 0.000 1.940 335 A HA -0.058 4.268 4.320 0.010 0.000 0.219 335 A C 2.581 180.229 177.584 0.107 0.000 1.176 335 A CA 3.067 55.176 52.037 0.119 0.000 0.631 335 A CB -1.025 18.093 19.000 0.198 0.000 0.814 335 A HN 1.331 nan 8.150 nan 0.000 0.446 336 V N -2.302 117.667 119.914 0.093 0.000 2.594 336 V HA -0.170 3.956 4.120 0.010 0.000 0.253 336 V C 2.044 178.196 176.094 0.096 0.000 1.069 336 V CA 1.649 63.997 62.300 0.080 0.000 1.082 336 V CB -0.843 31.023 31.823 0.072 0.000 0.680 336 V HN 0.404 nan 8.190 nan 0.000 0.469 337 I N 0.004 120.651 120.570 0.128 0.000 2.277 337 I HA -0.048 4.128 4.170 0.010 0.000 0.243 337 I C 2.665 178.974 176.117 0.320 0.000 1.094 337 I CA 1.816 63.243 61.300 0.212 0.000 1.393 337 I CB -0.955 37.150 38.000 0.174 0.000 1.078 337 I HN 0.319 nan 8.210 nan 0.000 0.417 338 M N 0.052 119.797 119.600 0.241 0.000 2.229 338 M HA -0.169 4.317 4.480 0.010 0.000 0.264 338 M C 1.992 178.373 176.300 0.134 0.000 1.063 338 M CA 1.371 56.821 55.300 0.250 0.000 1.114 338 M CB -0.478 32.200 32.600 0.131 0.000 1.387 338 M HN 0.197 nan 8.290 nan 0.000 0.420 339 E N 0.359 120.581 120.200 0.038 0.000 2.160 339 E HA -0.153 4.204 4.350 0.010 0.000 0.195 339 E C 2.020 178.524 176.600 -0.160 0.000 0.991 339 E CA 1.083 57.459 56.400 -0.040 0.000 0.810 339 E CB -0.276 29.420 29.700 -0.006 0.000 0.742 339 E HN 0.632 nan 8.360 nan 0.000 0.466 340 G N -0.361 108.214 108.800 -0.375 0.000 2.679 340 G HA2 -0.029 3.938 3.960 0.010 0.000 0.212 340 G HA3 -0.029 3.938 3.960 0.010 0.000 0.212 340 G C 0.133 174.433 174.900 -0.999 0.000 1.137 340 G CA 0.238 44.822 45.100 -0.859 0.000 0.787 340 G HN 0.023 nan 8.290 nan 0.000 0.534 341 F N -2.982 117.022 119.950 0.090 0.000 2.643 341 F HA 0.470 5.003 4.527 0.010 0.000 0.314 341 F C -0.971 174.902 175.800 0.122 0.000 1.096 341 F CA -1.737 56.333 58.000 0.117 0.000 0.953 341 F CB 1.423 40.530 39.000 0.179 0.000 1.345 341 F HN -0.133 nan 8.300 nan 0.000 0.468 342 Y N 2.130 122.518 120.300 0.146 0.000 2.341 342 Y HA 0.655 5.211 4.550 0.010 0.000 0.340 342 Y C -0.969 174.813 175.900 -0.196 0.000 0.997 342 Y CA -1.354 56.732 58.100 -0.024 0.000 1.149 342 Y CB 0.875 39.312 38.460 -0.038 0.000 1.171 342 Y HN 0.296 nan 8.280 nan 0.000 0.494 343 V N 7.381 126.975 119.914 -0.533 0.000 2.409 343 V HA 0.368 4.495 4.120 0.010 0.000 0.291 343 V C -0.693 174.817 176.094 -0.974 0.000 1.020 343 V CA -1.022 60.769 62.300 -0.848 0.000 0.848 343 V CB 1.392 32.778 31.823 -0.727 0.000 0.990 343 V HN 0.540 nan 8.190 nan 0.000 0.430 344 V N 5.589 124.868 119.914 -1.060 0.000 2.350 344 V HA 0.417 4.543 4.120 0.010 0.000 0.276 344 V C -0.415 175.158 176.094 -0.867 0.000 1.028 344 V CA -0.292 61.519 62.300 -0.815 0.000 0.860 344 V CB 1.068 32.532 31.823 -0.598 0.000 0.990 344 V HN 0.712 nan 8.190 nan 0.000 0.453 345 F N 2.985 122.432 119.950 -0.839 0.000 2.451 345 F HA 0.287 4.820 4.527 0.010 0.000 0.356 345 F C 0.764 176.203 175.800 -0.601 0.000 1.178 345 F CA -0.422 57.022 58.000 -0.927 0.000 1.210 345 F CB 0.499 38.428 39.000 -1.785 0.000 1.504 345 F HN 0.428 nan 8.300 nan 0.000 0.598 346 D N 3.017 123.300 120.400 -0.195 0.000 2.563 346 D HA 0.125 4.772 4.640 0.010 0.000 0.222 346 D C 1.402 177.728 176.300 0.043 0.000 1.145 346 D CA 0.011 53.974 54.000 -0.062 0.000 1.001 346 D CB 0.241 41.020 40.800 -0.035 0.000 1.049 346 D HN 0.424 nan 8.370 nan 0.000 0.515 347 R N 1.448 122.009 120.500 0.102 0.000 2.105 347 R HA -0.117 4.230 4.340 0.010 0.000 0.239 347 R C 2.116 178.532 176.300 0.194 0.000 1.135 347 R CA 1.470 57.720 56.100 0.250 0.000 0.967 347 R CB -0.073 30.413 30.300 0.310 0.000 0.861 347 R HN 0.353 nan 8.270 nan 0.000 0.442 348 A N 1.141 124.043 122.820 0.137 0.000 1.940 348 A HA -0.161 4.166 4.320 0.010 0.000 0.219 348 A C 1.725 179.344 177.584 0.058 0.000 1.176 348 A CA 1.374 53.470 52.037 0.100 0.000 0.631 348 A CB -0.187 18.860 19.000 0.078 0.000 0.814 348 A HN 0.234 nan 8.150 nan 0.000 0.446 349 R N -1.177 119.340 120.500 0.028 0.000 2.546 349 R HA 0.194 4.540 4.340 0.010 0.000 0.320 349 R C -0.568 175.740 176.300 0.012 0.000 1.021 349 R CA -0.139 55.954 56.100 -0.012 0.000 1.088 349 R CB 0.204 30.450 30.300 -0.090 0.000 1.278 349 R HN 0.413 nan 8.270 nan 0.000 0.557 350 K N 1.770 122.212 120.400 0.071 0.000 3.451 350 K HA -0.254 4.073 4.320 0.010 0.000 0.273 350 K C -0.669 175.994 176.600 0.105 0.000 0.944 350 K CA 1.005 57.356 56.287 0.107 0.000 0.734 350 K CB -1.309 31.233 32.500 0.070 0.000 1.437 350 K HN 0.485 nan 8.250 nan 0.000 0.454 351 R N -0.808 119.752 120.500 0.101 0.000 2.710 351 R HA 0.670 5.016 4.340 0.010 0.000 0.270 351 R C -1.088 175.269 176.300 0.095 0.000 1.021 351 R CA -1.155 55.018 56.100 0.122 0.000 0.889 351 R CB 1.313 31.665 30.300 0.088 0.000 1.243 351 R HN 0.070 nan 8.270 nan 0.000 0.464 352 I N 1.037 121.656 120.570 0.082 0.000 2.436 352 I HA 0.467 4.643 4.170 0.010 0.000 0.289 352 I C 0.050 176.021 176.117 -0.243 0.000 1.010 352 I CA -0.937 60.225 61.300 -0.230 0.000 1.098 352 I CB 2.309 40.090 38.000 -0.365 0.000 1.266 352 I HN 0.870 nan 8.210 nan 0.000 0.434 353 G N 5.230 113.645 108.800 -0.642 0.000 2.371 353 G HA2 0.717 4.683 3.960 0.010 0.000 0.326 353 G HA3 0.717 4.683 3.960 0.010 0.000 0.326 353 G C -1.322 173.017 174.900 -0.936 0.000 1.127 353 G CA -0.242 44.233 45.100 -1.042 0.000 0.885 353 G HN 0.330 nan 8.290 nan 0.000 0.477 354 F N 0.602 120.200 119.950 -0.586 0.000 2.507 354 F HA 0.727 5.260 4.527 0.010 0.000 0.325 354 F C 0.438 176.053 175.800 -0.309 0.000 1.116 354 F CA -0.524 57.241 58.000 -0.391 0.000 0.930 354 F CB 2.704 41.525 39.000 -0.298 0.000 1.146 354 F HN 0.705 nan 8.300 nan 0.000 0.447 355 A N 1.636 124.457 122.820 0.001 0.000 2.556 355 A HA 0.751 5.077 4.320 0.010 0.000 0.294 355 A C -1.333 176.452 177.584 0.335 0.000 1.091 355 A CA -0.859 51.240 52.037 0.104 0.000 0.704 355 A CB 1.154 20.083 19.000 -0.119 0.000 1.300 355 A HN 0.453 nan 8.150 nan 0.000 0.406 356 V N 1.811 121.924 119.914 0.331 0.000 2.557 356 V HA 0.196 4.322 4.120 0.010 0.000 0.301 356 V C 1.222 177.444 176.094 0.214 0.000 1.026 356 V CA 0.585 63.047 62.300 0.270 0.000 1.137 356 V CB 0.924 32.805 31.823 0.097 0.000 0.917 356 V HN 0.932 nan 8.190 nan 0.000 0.484 357 S N 4.198 119.992 115.700 0.158 0.000 2.580 357 S HA 0.406 4.883 4.470 0.010 0.000 0.274 357 S C 1.369 176.065 174.600 0.160 0.000 1.329 357 S CA -0.093 58.199 58.200 0.152 0.000 1.036 357 S CB 1.382 64.643 63.200 0.101 0.000 0.919 357 S HN 0.980 nan 8.310 nan 0.000 0.515 358 A N 2.543 125.431 122.820 0.113 0.000 2.019 358 A HA -0.041 4.285 4.320 0.010 0.000 0.219 358 A C 1.651 179.323 177.584 0.147 0.000 1.164 358 A CA 1.303 53.413 52.037 0.122 0.000 0.644 358 A CB -1.137 17.873 19.000 0.017 0.000 0.805 358 A HN 1.258 nan 8.150 nan 0.000 0.449 359 c N 0.678 119.332 118.600 0.090 0.000 2.541 359 c HA 0.568 5.144 4.570 0.010 0.000 0.405 359 c C 0.395 174.473 174.090 -0.019 0.000 1.345 359 c CA -0.993 55.343 56.329 0.011 0.000 1.677 359 c CB -2.161 40.343 42.510 -0.010 0.000 2.361 359 c HN 0.568 nan 8.230 nan 0.000 0.583 360 H N 0.158 119.192 119.070 -0.060 0.000 2.482 360 H HA 0.626 5.188 4.556 0.010 0.000 0.344 360 H C 0.020 175.207 175.328 -0.234 0.000 1.151 360 H CA -0.396 55.570 56.048 -0.136 0.000 1.300 360 H CB 1.282 30.980 29.762 -0.106 0.000 1.494 360 H HN 0.450 nan 8.280 nan 0.000 0.542 361 V N 0.476 120.186 119.914 -0.340 0.000 2.953 361 V HA 0.220 4.346 4.120 0.010 0.000 0.304 361 V C -0.065 175.743 176.094 -0.477 0.000 1.073 361 V CA -0.747 61.186 62.300 -0.612 0.000 1.064 361 V CB 0.895 32.465 31.823 -0.423 0.000 1.047 361 V HN 0.836 nan 8.190 nan 0.000 0.478 362 H N 1.957 120.903 119.070 -0.205 0.000 2.595 362 H HA 0.526 5.088 4.556 0.011 0.000 0.313 362 H C -0.559 174.652 175.328 -0.196 0.000 1.023 362 H CA -0.585 55.371 56.048 -0.153 0.000 1.218 362 H CB 1.053 30.737 29.762 -0.129 0.000 1.403 362 H HN 0.899 nan 8.280 nan 0.000 0.477 363 D N 1.862 122.202 120.400 -0.100 0.000 2.294 363 D HA 0.043 4.689 4.640 0.010 0.000 0.250 363 D C 0.801 177.093 176.300 -0.015 0.000 1.058 363 D CA -0.369 53.535 54.000 -0.160 0.000 0.950 363 D CB 1.849 42.498 40.800 -0.251 0.000 1.158 363 D HN 0.484 nan 8.370 nan 0.000 0.453 364 E N 1.779 122.028 120.200 0.082 0.000 2.017 364 E HA -0.158 4.198 4.350 0.010 0.000 0.193 364 E C 1.469 178.210 176.600 0.236 0.000 0.997 364 E CA 1.259 57.768 56.400 0.182 0.000 0.804 364 E CB -0.089 29.768 29.700 0.263 0.000 0.757 364 E HN 0.613 nan 8.360 nan 0.000 0.448 365 F N -0.755 119.209 119.950 0.024 0.000 2.688 365 F HA 0.443 4.976 4.527 0.010 0.000 0.310 365 F C 0.395 176.210 175.800 0.026 0.000 1.098 365 F CA -0.715 57.301 58.000 0.026 0.000 1.228 365 F CB 0.588 39.606 39.000 0.031 0.000 1.042 365 F HN -0.325 nan 8.300 nan 0.000 0.557 366 R N 0.118 120.391 120.500 -0.378 0.000 2.808 366 R HA 0.619 4.966 4.340 0.010 0.000 0.272 366 R C -1.242 174.948 176.300 -0.183 0.000 0.995 366 R CA -0.875 54.997 56.100 -0.379 0.000 0.917 366 R CB 2.081 32.005 30.300 -0.627 0.000 1.217 366 R HN 0.082 nan 8.270 nan 0.000 0.471 367 T N 0.096 114.575 114.554 -0.124 0.000 2.952 367 T HA 0.591 4.948 4.350 0.010 0.000 0.305 367 T C -0.926 173.733 174.700 -0.067 0.000 1.064 367 T CA -0.450 61.608 62.100 -0.070 0.000 1.008 367 T CB 1.439 70.284 68.868 -0.039 0.000 1.078 367 T HN 0.686 nan 8.240 nan 0.000 0.459 368 A N 2.637 125.414 122.820 -0.072 0.000 2.483 368 A HA 0.731 5.057 4.320 0.010 0.000 0.238 368 A C 0.504 178.102 177.584 0.023 0.000 1.070 368 A CA 0.219 52.231 52.037 -0.041 0.000 0.770 368 A CB -0.292 18.608 19.000 -0.166 0.000 1.008 368 A HN 1.474 nan 8.150 nan 0.000 0.497 369 A N 0.980 123.884 122.820 0.140 0.000 2.587 369 A HA 0.678 5.004 4.320 0.010 0.000 0.293 369 A C -1.194 176.479 177.584 0.148 0.000 1.087 369 A CA -0.441 51.669 52.037 0.121 0.000 0.692 369 A CB 1.446 20.465 19.000 0.031 0.000 1.291 369 A HN 1.387 nan 8.150 nan 0.000 0.407 370 V N 1.366 121.331 119.914 0.085 0.000 2.443 370 V HA 0.554 4.680 4.120 0.010 0.000 0.293 370 V C -0.571 175.455 176.094 -0.113 0.000 1.021 370 V CA -0.307 61.972 62.300 -0.036 0.000 0.848 370 V CB 1.211 33.059 31.823 0.041 0.000 0.998 370 V HN 0.921 nan 8.190 nan 0.000 0.424 371 E N 2.458 122.503 120.200 -0.258 0.000 2.314 371 E HA 0.824 5.180 4.350 0.010 0.000 0.272 371 E C -0.045 176.278 176.600 -0.463 0.000 0.884 371 E CA -0.594 55.662 56.400 -0.241 0.000 0.753 371 E CB 2.897 32.593 29.700 -0.007 0.000 1.213 371 E HN 0.888 nan 8.360 nan 0.000 0.432 372 G N 1.831 110.230 108.800 -0.669 0.000 2.489 372 G HA2 0.450 4.416 3.960 0.010 0.000 0.305 372 G HA3 0.450 4.416 3.960 0.010 0.000 0.305 372 G C -2.888 171.838 174.900 -0.291 0.000 1.311 372 G CA -0.771 43.877 45.100 -0.754 0.000 0.813 372 G HN 0.370 nan 8.290 nan 0.000 0.480 373 P HA 0.670 nan 4.420 nan 0.000 0.281 373 P C -1.429 175.741 177.300 -0.216 0.000 1.249 373 P CA -0.310 62.785 63.100 -0.009 0.000 0.810 373 P CB 1.203 33.050 31.700 0.244 0.000 1.008 374 F N -0.353 119.612 119.950 0.025 0.000 2.523 374 F HA 0.392 4.926 4.527 0.011 0.000 0.329 374 F C 0.364 176.203 175.800 0.065 0.000 1.061 374 F CA -0.991 57.042 58.000 0.055 0.000 0.967 374 F CB 1.832 40.895 39.000 0.105 0.000 1.218 374 F HN 0.009 nan 8.300 nan 0.000 0.480 375 V N 1.855 121.893 119.914 0.206 0.000 2.439 375 V HA 0.649 4.776 4.120 0.010 0.000 0.282 375 V C -0.761 175.401 176.094 0.114 0.000 1.039 375 V CA 0.159 62.540 62.300 0.135 0.000 0.913 375 V CB 1.241 33.112 31.823 0.081 0.000 0.983 375 V HN 0.817 nan 8.190 nan 0.000 0.460 376 T N 8.097 122.701 114.554 0.085 0.000 3.011 376 T HA 0.480 4.836 4.350 0.010 0.000 0.303 376 T C -0.565 174.155 174.700 0.033 0.000 0.997 376 T CA -0.346 61.777 62.100 0.037 0.000 1.007 376 T CB 1.088 69.967 68.868 0.019 0.000 1.017 376 T HN 0.555 nan 8.240 nan 0.000 0.443 377 L N 2.561 123.794 121.223 0.018 0.000 2.399 377 L HA 0.408 4.755 4.340 0.010 0.000 0.266 377 L C 0.262 177.140 176.870 0.014 0.000 1.114 377 L CA -0.567 54.284 54.840 0.019 0.000 0.804 377 L CB 0.344 42.410 42.059 0.012 0.000 1.146 377 L HN 0.703 nan 8.230 nan 0.000 0.451 378 D N 1.715 122.126 120.400 0.018 0.000 2.723 378 D HA -0.216 4.430 4.640 0.010 0.000 0.236 378 D C 1.068 177.380 176.300 0.020 0.000 1.138 378 D CA 0.754 54.763 54.000 0.015 0.000 0.676 378 D CB -0.551 40.253 40.800 0.006 0.000 1.069 378 D HN 0.622 nan 8.370 nan 0.000 0.430 379 M N -0.401 119.216 119.600 0.029 0.000 2.213 379 M HA -0.154 4.332 4.480 0.010 0.000 0.263 379 M C 1.973 178.297 176.300 0.041 0.000 1.062 379 M CA 1.242 56.564 55.300 0.037 0.000 1.105 379 M CB -0.010 32.619 32.600 0.047 0.000 1.385 379 M HN -0.025 nan 8.290 nan 0.000 0.417 380 E N 0.532 120.755 120.200 0.037 0.000 2.204 380 E HA -0.170 4.186 4.350 0.010 0.000 0.195 380 E C 1.191 177.811 176.600 0.033 0.000 0.990 380 E CA 1.050 57.472 56.400 0.037 0.000 0.821 380 E CB -0.441 29.277 29.700 0.029 0.000 0.750 380 E HN 0.507 nan 8.360 nan 0.000 0.477 381 D N -0.310 120.105 120.400 0.025 0.000 2.371 381 D HA -0.067 4.579 4.640 0.010 0.000 0.221 381 D C 1.388 177.708 176.300 0.032 0.000 0.986 381 D CA 0.298 54.310 54.000 0.020 0.000 0.899 381 D CB -0.262 40.543 40.800 0.008 0.000 0.902 381 D HN 0.183 nan 8.370 nan 0.000 0.530 382 c N 0.445 119.073 118.600 0.047 0.000 2.514 382 c HA 0.217 4.793 4.570 0.010 0.000 0.271 382 c C 1.654 175.807 174.090 0.104 0.000 1.399 382 c CA -0.347 56.022 56.329 0.067 0.000 1.765 382 c CB -0.866 41.690 42.510 0.078 0.000 1.893 382 c HN 0.236 nan 8.230 nan 0.000 0.531 383 G N -0.580 108.280 108.800 0.099 0.000 2.406 383 G HA2 0.346 4.312 3.960 0.010 0.000 0.251 383 G HA3 0.346 4.312 3.960 0.010 0.000 0.251 383 G C -0.859 174.136 174.900 0.159 0.000 1.271 383 G CA 0.086 45.265 45.100 0.131 0.000 0.859 383 G HN 0.451 nan 8.290 nan 0.000 0.540 384 Y N 2.875 123.230 120.300 0.092 0.000 2.310 384 Y HA 0.412 4.968 4.550 0.011 0.000 0.326 384 Y C 0.222 176.176 175.900 0.089 0.000 1.151 384 Y CA -0.816 57.347 58.100 0.105 0.000 1.195 384 Y CB 0.896 39.463 38.460 0.178 0.000 1.210 384 Y HN 0.506 nan 8.280 nan 0.000 0.483 385 N N 0.000 118.209 118.700 -0.818 0.000 1.763 385 N HA 0.000 4.746 4.740 0.010 0.000 0.220 385 N CA 0.000 52.657 53.050 -0.655 0.000 0.885 385 N CB 0.000 38.301 38.487 -0.310 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667