REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xn2_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.444 56.400 0.073 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 M N 1.646 121.291 119.600 0.074 0.000 2.465 2 M HA 0.254 4.734 4.480 0.000 0.000 0.249 2 M C 0.385 176.712 176.300 0.046 0.000 1.130 2 M CA 0.055 55.404 55.300 0.082 0.000 1.067 2 M CB 1.161 33.817 32.600 0.092 0.000 1.394 2 M HN -0.110 nan 8.290 nan 0.000 0.483 3 V N 2.743 122.670 119.914 0.022 0.000 2.694 3 V HA -0.114 4.006 4.120 0.000 0.000 0.306 3 V C 0.316 176.393 176.094 -0.029 0.000 1.054 3 V CA 0.762 63.059 62.300 -0.005 0.000 1.161 3 V CB 0.171 31.983 31.823 -0.019 0.000 0.916 3 V HN 0.536 nan 8.190 nan 0.000 0.490 4 D N 2.756 123.134 120.400 -0.036 0.000 2.870 4 D HA -0.166 4.474 4.640 0.000 0.000 0.228 4 D C 0.860 177.109 176.300 -0.084 0.000 1.147 4 D CA 1.246 55.212 54.000 -0.056 0.000 0.757 4 D CB -0.934 39.828 40.800 -0.063 0.000 1.091 4 D HN 0.934 nan 8.370 nan 0.000 0.429 5 N N -0.041 118.625 118.700 -0.055 0.000 2.322 5 N HA 0.010 4.750 4.740 0.000 0.000 0.194 5 N C 0.387 175.871 175.510 -0.044 0.000 1.126 5 N CA 0.144 53.161 53.050 -0.055 0.000 0.845 5 N CB 0.165 38.679 38.487 0.046 0.000 0.976 5 N HN 0.341 nan 8.380 nan 0.000 0.475 6 L N -0.232 120.954 121.223 -0.063 0.000 2.322 6 L HA 0.593 4.933 4.340 0.000 0.000 0.269 6 L C 0.305 177.078 176.870 -0.162 0.000 1.012 6 L CA -0.957 53.824 54.840 -0.099 0.000 0.815 6 L CB 1.772 43.812 42.059 -0.032 0.000 1.295 6 L HN -0.092 nan 8.230 nan 0.000 0.438 7 R N -0.047 120.215 120.500 -0.397 0.000 2.799 7 R HA 0.820 5.160 4.340 0.000 0.000 0.270 7 R C -0.608 175.321 176.300 -0.619 0.000 1.010 7 R CA -0.534 55.276 56.100 -0.484 0.000 0.916 7 R CB 2.343 32.284 30.300 -0.598 0.000 1.228 7 R HN 0.872 nan 8.270 nan 0.000 0.469 8 G N 0.942 109.520 108.800 -0.371 0.000 2.331 8 G HA2 -0.012 3.948 3.960 0.000 0.000 0.479 8 G HA3 -0.012 3.948 3.960 0.000 0.000 0.479 8 G C -1.738 172.776 174.900 -0.643 0.000 1.262 8 G CA -0.481 44.400 45.100 -0.365 0.000 1.029 8 G HN 0.704 nan 8.290 nan 0.000 0.487 9 K N -2.302 117.606 120.400 -0.819 0.000 2.578 9 K HA 0.714 5.034 4.320 0.000 0.000 0.287 9 K C 1.311 177.570 176.600 -0.568 0.000 1.010 9 K CA 0.133 56.008 56.287 -0.688 0.000 0.889 9 K CB 1.252 33.597 32.500 -0.258 0.000 1.514 9 K HN 1.359 nan 8.250 nan 0.000 0.424 10 S N 0.093 115.695 115.700 -0.163 0.000 2.374 10 S HA -0.160 4.310 4.470 0.000 0.000 0.227 10 S C 1.909 176.512 174.600 0.005 0.000 1.037 10 S CA 1.496 59.727 58.200 0.051 0.000 1.024 10 S CB -1.027 62.253 63.200 0.133 0.000 0.861 10 S HN 0.819 nan 8.310 nan 0.000 0.456 11 G N 0.664 109.450 108.800 -0.023 0.000 2.443 11 G HA2 -0.048 3.912 3.960 0.000 0.000 0.219 11 G HA3 -0.048 3.912 3.960 0.000 0.000 0.219 11 G C 1.440 176.340 174.900 -0.000 0.000 1.131 11 G CA 0.646 45.742 45.100 -0.007 0.000 0.775 11 G HN 0.671 nan 8.290 nan 0.000 0.547 12 Q N -0.917 118.878 119.800 -0.007 0.000 2.214 12 Q HA 0.404 4.744 4.340 0.000 0.000 0.229 12 Q C 0.777 176.905 176.000 0.213 0.000 0.835 12 Q CA 0.174 56.027 55.803 0.084 0.000 0.953 12 Q CB 1.523 30.288 28.738 0.045 0.000 1.131 12 Q HN 0.464 nan 8.270 nan 0.000 0.501 13 G N 0.589 109.404 108.800 0.026 0.000 2.662 13 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 13 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 13 G C -1.420 173.411 174.900 -0.115 0.000 1.271 13 G CA -0.992 44.101 45.100 -0.012 0.000 0.816 13 G HN 0.120 nan 8.290 nan 0.000 0.608 14 Y N 0.252 120.540 120.300 -0.019 0.000 2.360 14 Y HA 0.681 5.231 4.550 0.000 0.000 0.337 14 Y C 0.688 176.555 175.900 -0.054 0.000 1.039 14 Y CA -0.215 57.849 58.100 -0.060 0.000 1.109 14 Y CB 1.804 40.212 38.460 -0.087 0.000 1.201 14 Y HN 0.801 nan 8.280 nan 0.000 0.458 15 Y N 0.343 120.677 120.300 0.057 0.000 2.576 15 Y HA 0.834 5.384 4.550 0.000 0.000 0.346 15 Y C -1.646 174.275 175.900 0.036 0.000 1.018 15 Y CA -1.695 56.402 58.100 -0.005 0.000 1.050 15 Y CB 0.974 39.449 38.460 0.025 0.000 1.280 15 Y HN 0.415 nan 8.280 nan 0.000 0.474 16 V N 1.470 121.495 119.914 0.186 0.000 2.864 16 V HA 0.421 4.541 4.120 0.000 0.000 0.314 16 V C -0.799 175.408 176.094 0.188 0.000 1.073 16 V CA -0.854 61.516 62.300 0.117 0.000 0.956 16 V CB 1.827 33.666 31.823 0.026 0.000 1.023 16 V HN 0.987 nan 8.190 nan 0.000 0.435 17 E N 4.975 125.282 120.200 0.179 0.000 2.313 17 E HA 0.521 4.871 4.350 0.000 0.000 0.276 17 E C -0.854 175.793 176.600 0.079 0.000 1.031 17 E CA -0.298 56.200 56.400 0.163 0.000 0.857 17 E CB 0.969 30.784 29.700 0.192 0.000 1.040 17 E HN 0.688 nan 8.360 nan 0.000 0.408 18 M N 1.925 121.560 119.600 0.057 0.000 2.631 18 M HA 0.344 4.824 4.480 0.000 0.000 0.288 18 M C -0.764 175.553 176.300 0.028 0.000 1.260 18 M CA -0.961 54.349 55.300 0.017 0.000 0.842 18 M CB 2.516 35.110 32.600 -0.010 0.000 1.743 18 M HN 0.567 nan 8.290 nan 0.000 0.461 19 T N -0.367 114.199 114.554 0.021 0.000 2.876 19 T HA 0.824 5.174 4.350 0.000 0.000 0.289 19 T C -0.722 173.995 174.700 0.028 0.000 1.014 19 T CA -0.784 61.330 62.100 0.022 0.000 0.986 19 T CB 1.564 70.444 68.868 0.019 0.000 1.021 19 T HN 0.683 nan 8.240 nan 0.000 0.458 20 V N -0.924 118.991 119.914 0.002 0.000 2.876 20 V HA 1.003 5.123 4.120 0.000 0.000 0.312 20 V C 0.541 176.664 176.094 0.048 0.000 1.085 20 V CA 0.046 62.330 62.300 -0.027 0.000 0.945 20 V CB 0.659 32.311 31.823 -0.286 0.000 1.017 20 V HN 2.024 nan 8.190 nan 0.000 0.428 21 G N 2.789 111.655 108.800 0.110 0.000 2.828 21 G HA2 0.105 4.065 3.960 0.000 0.000 0.463 21 G HA3 0.105 4.065 3.960 0.000 0.000 0.463 21 G C -0.372 174.598 174.900 0.117 0.000 1.394 21 G CA -0.260 44.946 45.100 0.177 0.000 0.862 21 G HN 1.859 nan 8.290 nan 0.000 0.540 22 S N 2.321 118.089 115.700 0.112 0.000 2.707 22 S HA 0.699 5.169 4.470 0.000 0.000 0.303 22 S C -2.166 172.473 174.600 0.064 0.000 1.132 22 S CA -0.564 57.682 58.200 0.076 0.000 1.046 22 S CB 2.763 66.004 63.200 0.069 0.000 1.004 22 S HN 0.822 nan 8.310 nan 0.000 0.483 23 P HA 0.257 nan 4.420 nan 0.000 0.271 23 P C -2.912 174.416 177.300 0.047 0.000 1.233 23 P CA -1.494 61.629 63.100 0.039 0.000 0.789 23 P CB -0.835 30.880 31.700 0.026 0.000 0.951 24 P HA 0.118 nan 4.420 nan 0.000 0.264 24 P C -0.499 176.822 177.300 0.035 0.000 1.193 24 P CA 0.592 63.715 63.100 0.039 0.000 0.763 24 P CB 0.154 31.870 31.700 0.026 0.000 0.810 25 Q N 1.589 121.416 119.800 0.044 0.000 2.347 25 Q HA 0.288 4.628 4.340 0.000 0.000 0.262 25 Q C -0.308 175.705 176.000 0.022 0.000 0.980 25 Q CA -0.434 55.390 55.803 0.036 0.000 0.867 25 Q CB 1.011 29.793 28.738 0.074 0.000 1.242 25 Q HN 0.370 nan 8.270 nan 0.000 0.453 26 T N 3.848 118.412 114.554 0.016 0.000 2.851 26 T HA 0.435 4.786 4.350 0.000 0.000 0.298 26 T C -0.186 174.528 174.700 0.022 0.000 0.977 26 T CA -0.067 62.047 62.100 0.022 0.000 1.126 26 T CB 0.236 69.120 68.868 0.027 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.529 27 L N 3.354 124.597 121.223 0.034 0.000 2.434 27 L HA 0.447 4.787 4.340 0.000 0.000 0.260 27 L C -0.158 176.754 176.870 0.069 0.000 0.983 27 L CA -0.968 53.894 54.840 0.037 0.000 0.820 27 L CB 2.307 44.380 42.059 0.023 0.000 1.361 27 L HN 0.574 nan 8.230 nan 0.000 0.410 28 N N 2.786 121.522 118.700 0.061 0.000 2.426 28 N HA 0.533 5.273 4.740 0.000 0.000 0.275 28 N C -1.170 174.415 175.510 0.125 0.000 1.019 28 N CA -0.601 52.503 53.050 0.090 0.000 0.941 28 N CB 1.402 39.809 38.487 -0.132 0.000 1.123 28 N HN 0.241 nan 8.380 nan 0.000 0.486 29 I N 3.030 123.696 120.570 0.159 0.000 2.436 29 I HA 0.235 4.405 4.170 0.000 0.000 0.289 29 I C 0.045 176.165 176.117 0.005 0.000 1.010 29 I CA -0.750 60.611 61.300 0.101 0.000 1.098 29 I CB 1.436 39.498 38.000 0.103 0.000 1.266 29 I HN 0.474 nan 8.210 nan 0.000 0.434 30 L N 6.970 128.039 121.223 -0.257 0.000 2.453 30 L HA 0.217 4.557 4.340 0.000 0.000 0.272 30 L C -0.350 176.359 176.870 -0.267 0.000 1.182 30 L CA 0.006 54.554 54.840 -0.486 0.000 0.858 30 L CB 0.832 42.129 42.059 -1.269 0.000 1.120 30 L HN 0.336 nan 8.230 nan 0.000 0.474 31 V N 4.696 124.501 119.914 -0.181 0.000 2.385 31 V HA 0.211 4.331 4.120 0.000 0.000 0.269 31 V C -0.464 175.539 176.094 -0.151 0.000 1.043 31 V CA -0.198 62.005 62.300 -0.163 0.000 0.906 31 V CB 1.098 32.844 31.823 -0.129 0.000 0.995 31 V HN 0.740 nan 8.190 nan 0.000 0.467 32 D N 2.931 123.248 120.400 -0.140 0.000 2.440 32 D HA 0.282 4.922 4.640 0.000 0.000 0.252 32 D C 1.060 177.341 176.300 -0.031 0.000 1.180 32 D CA -0.212 53.747 54.000 -0.070 0.000 0.894 32 D CB 1.641 42.420 40.800 -0.035 0.000 1.111 32 D HN 0.589 nan 8.370 nan 0.000 0.544 33 T N -0.243 114.300 114.554 -0.018 0.000 3.148 33 T HA 0.141 4.491 4.350 0.000 0.000 0.253 33 T C 1.601 176.439 174.700 0.230 0.000 1.134 33 T CA 0.188 62.325 62.100 0.062 0.000 1.051 33 T CB 0.296 69.108 68.868 -0.093 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 1.049 109.960 108.800 0.185 0.000 3.141 34 G HA2 0.409 4.369 3.960 0.000 0.000 0.218 34 G HA3 0.409 4.369 3.960 0.000 0.000 0.218 34 G C 0.358 175.396 174.900 0.230 0.000 1.170 34 G CA 0.127 45.379 45.100 0.254 0.000 0.769 34 G HN 0.754 nan 8.290 nan 0.000 0.546 35 S N -2.070 113.723 115.700 0.154 0.000 2.671 35 S HA 0.650 5.120 4.470 0.000 0.000 0.277 35 S C -0.050 174.585 174.600 0.058 0.000 1.165 35 S CA -0.342 57.925 58.200 0.112 0.000 0.822 35 S CB 1.862 65.244 63.200 0.303 0.000 1.150 35 S HN -0.089 nan 8.310 nan 0.000 0.479 36 S N 0.169 115.895 115.700 0.043 0.000 2.819 36 S HA 0.384 4.854 4.470 0.000 0.000 0.249 36 S C -0.584 174.093 174.600 0.129 0.000 1.030 36 S CA -0.444 57.788 58.200 0.054 0.000 1.052 36 S CB -0.385 62.816 63.200 0.002 0.000 1.017 36 S HN 0.685 nan 8.310 nan 0.000 0.576 37 N N 1.247 120.064 118.700 0.195 0.000 2.399 37 N HA 0.452 5.192 4.740 0.000 0.000 0.295 37 N C -1.320 174.416 175.510 0.376 0.000 1.048 37 N CA -0.447 52.776 53.050 0.288 0.000 0.886 37 N CB 1.142 39.839 38.487 0.351 0.000 1.185 37 N HN 0.284 nan 8.380 nan 0.000 0.487 38 F N 2.206 122.250 119.950 0.157 0.000 2.411 38 F HA 0.673 5.200 4.527 0.000 0.000 0.355 38 F C -0.398 175.430 175.800 0.047 0.000 1.117 38 F CA -0.646 57.400 58.000 0.075 0.000 1.139 38 F CB 0.406 39.444 39.000 0.063 0.000 1.120 38 F HN 0.456 nan 8.300 nan 0.000 0.493 39 A N 5.821 128.566 122.820 -0.124 0.000 2.486 39 A HA 0.728 5.048 4.320 0.000 0.000 0.300 39 A C -1.510 175.831 177.584 -0.405 0.000 1.048 39 A CA -0.524 51.255 52.037 -0.431 0.000 0.696 39 A CB 1.737 20.304 19.000 -0.721 0.000 1.278 39 A HN 1.000 nan 8.150 nan 0.000 0.405 40 V N -0.537 119.140 119.914 -0.395 0.000 2.841 40 V HA 0.916 5.036 4.120 0.000 0.000 0.310 40 V C 0.362 176.454 176.094 -0.004 0.000 1.090 40 V CA -0.220 61.988 62.300 -0.153 0.000 0.930 40 V CB 1.256 32.927 31.823 -0.253 0.000 1.014 40 V HN 1.809 nan 8.190 nan 0.000 0.425 41 G N 1.848 110.756 108.800 0.180 0.000 2.305 41 G HA2 0.504 4.464 3.960 0.000 0.000 0.243 41 G HA3 0.504 4.464 3.960 0.000 0.000 0.243 41 G C 0.575 175.536 174.900 0.103 0.000 1.288 41 G CA 0.182 45.369 45.100 0.146 0.000 0.901 41 G HN 1.972 nan 8.290 nan 0.000 0.516 42 A N 1.403 124.229 122.820 0.011 0.000 2.603 42 A HA 0.787 5.107 4.320 0.000 0.000 0.277 42 A C 0.796 178.227 177.584 -0.254 0.000 1.158 42 A CA 0.806 52.846 52.037 0.006 0.000 0.962 42 A CB 0.119 19.108 19.000 -0.018 0.000 1.189 42 A HN 1.791 nan 8.150 nan 0.000 0.552 43 A N 0.340 122.806 122.820 -0.589 0.000 2.602 43 A HA 0.814 5.134 4.320 0.000 0.000 0.290 43 A C -3.229 173.638 177.584 -1.194 0.000 1.114 43 A CA -1.565 49.944 52.037 -0.879 0.000 0.683 43 A CB 0.903 19.688 19.000 -0.359 0.000 1.281 43 A HN 0.027 nan 8.150 nan 0.000 0.416 44 P HA 0.260 nan 4.420 nan 0.000 0.272 44 P C -1.078 176.105 177.300 -0.194 0.000 1.223 44 P CA 0.501 63.343 63.100 -0.431 0.000 0.784 44 P CB 0.598 32.226 31.700 -0.120 0.000 0.923 45 H N 1.870 120.807 119.070 -0.221 0.000 3.046 45 H HA 0.237 4.793 4.556 0.000 0.000 0.363 45 H C -2.124 173.079 175.328 -0.208 0.000 1.203 45 H CA -1.614 54.295 56.048 -0.231 0.000 1.169 45 H CB 2.084 31.663 29.762 -0.303 0.000 1.851 45 H HN 0.064 nan 8.280 nan 0.000 0.546 46 P HA -0.065 nan 4.420 nan 0.000 0.217 46 P C 0.849 178.194 177.300 0.075 0.000 1.148 46 P CA 1.397 64.344 63.100 -0.255 0.000 0.828 46 P CB 0.001 31.373 31.700 -0.546 0.000 0.783 47 F N -2.123 117.948 119.950 0.202 0.000 2.727 47 F HA 0.179 4.706 4.527 0.000 0.000 0.302 47 F C 0.863 176.476 175.800 -0.310 0.000 1.097 47 F CA -0.596 57.372 58.000 -0.054 0.000 1.330 47 F CB 0.217 39.186 39.000 -0.051 0.000 1.084 47 F HN -0.226 nan 8.300 nan 0.000 0.578 48 L N 0.630 121.793 121.223 -0.100 0.000 2.282 48 L HA 0.286 4.626 4.340 0.000 0.000 0.288 48 L C 0.887 177.730 176.870 -0.045 0.000 1.033 48 L CA -0.674 54.023 54.840 -0.239 0.000 0.807 48 L CB 1.060 42.942 42.059 -0.296 0.000 1.209 48 L HN 0.070 nan 8.230 nan 0.000 0.423 49 H N 2.831 121.865 119.070 -0.060 0.000 2.482 49 H HA 0.120 4.676 4.556 0.000 0.000 0.286 49 H C 0.352 175.648 175.328 -0.053 0.000 1.017 49 H CA 0.503 56.526 56.048 -0.042 0.000 1.322 49 H CB 0.324 30.051 29.762 -0.058 0.000 1.426 49 H HN 0.544 nan 8.280 nan 0.000 0.546 50 R N -0.795 119.731 120.500 0.044 0.000 2.781 50 R HA 0.461 4.801 4.340 0.000 0.000 0.269 50 R C -1.586 174.710 176.300 -0.007 0.000 1.025 50 R CA -0.990 55.063 56.100 -0.078 0.000 0.914 50 R CB 2.033 32.281 30.300 -0.086 0.000 1.236 50 R HN 0.033 nan 8.270 nan 0.000 0.465 51 Y N -2.632 117.650 120.300 -0.029 0.000 2.713 51 Y HA 0.413 4.963 4.550 0.000 0.000 0.335 51 Y C -1.695 174.239 175.900 0.056 0.000 1.222 51 Y CA -1.743 56.346 58.100 -0.019 0.000 1.061 51 Y CB 0.432 38.855 38.460 -0.061 0.000 1.314 51 Y HN 0.589 nan 8.280 nan 0.000 0.453 52 Y N 3.021 123.406 120.300 0.141 0.000 2.605 52 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 52 Y C -0.375 175.573 175.900 0.080 0.000 1.111 52 Y CA -0.532 57.589 58.100 0.036 0.000 1.422 52 Y CB 0.662 39.106 38.460 -0.027 0.000 1.193 52 Y HN 0.683 nan 8.280 nan 0.000 0.526 53 Q N 7.407 127.188 119.800 -0.032 0.000 2.509 53 Q HA 0.243 4.583 4.340 0.000 0.000 0.230 53 Q C 1.012 176.748 176.000 -0.440 0.000 1.089 53 Q CA -0.395 55.300 55.803 -0.179 0.000 0.901 53 Q CB 0.866 29.546 28.738 -0.098 0.000 1.208 53 Q HN 0.810 nan 8.270 nan 0.000 0.529 54 R N 0.989 121.007 120.500 -0.803 0.000 2.105 54 R HA -0.207 4.133 4.340 0.000 0.000 0.239 54 R C 1.529 177.533 176.300 -0.493 0.000 1.135 54 R CA 1.561 57.066 56.100 -0.991 0.000 0.967 54 R CB 0.134 29.574 30.300 -1.434 0.000 0.861 54 R HN 0.597 nan 8.270 nan 0.000 0.442 55 Q N 0.196 119.809 119.800 -0.312 0.000 2.364 55 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 55 Q C 1.511 177.466 176.000 -0.075 0.000 0.977 55 Q CA 0.837 56.557 55.803 -0.139 0.000 0.885 55 Q CB 0.109 28.789 28.738 -0.096 0.000 0.941 55 Q HN 0.401 nan 8.270 nan 0.000 0.464 56 L N -0.412 120.758 121.223 -0.088 0.000 2.607 56 L HA 0.166 4.506 4.340 0.000 0.000 0.228 56 L C 0.680 177.556 176.870 0.009 0.000 1.123 56 L CA -0.250 54.571 54.840 -0.032 0.000 0.890 56 L CB 0.520 42.558 42.059 -0.035 0.000 1.103 56 L HN -0.099 nan 8.230 nan 0.000 0.468 57 S N -0.407 115.307 115.700 0.023 0.000 2.433 57 S HA 0.186 4.656 4.470 0.000 0.000 0.310 57 S C 1.209 175.883 174.600 0.125 0.000 1.097 57 S CA -0.492 57.769 58.200 0.102 0.000 1.103 57 S CB 1.315 64.630 63.200 0.193 0.000 0.992 57 S HN 0.306 nan 8.310 nan 0.000 0.469 58 S N 2.952 118.712 115.700 0.100 0.000 2.481 58 S HA -0.075 4.395 4.470 0.000 0.000 0.231 58 S C 1.367 176.028 174.600 0.102 0.000 0.996 58 S CA 1.030 59.283 58.200 0.089 0.000 0.942 58 S CB -0.646 62.590 63.200 0.060 0.000 0.768 58 S HN 0.857 nan 8.310 nan 0.000 0.520 59 T N -2.350 112.282 114.554 0.130 0.000 3.069 59 T HA 0.238 4.588 4.350 0.000 0.000 0.252 59 T C 0.186 174.981 174.700 0.157 0.000 1.053 59 T CA -0.654 61.517 62.100 0.118 0.000 0.964 59 T CB -0.675 68.255 68.868 0.103 0.000 1.005 59 T HN 0.411 nan 8.240 nan 0.000 0.532 60 Y N 3.150 123.501 120.300 0.085 0.000 2.610 60 Y HA 0.406 4.956 4.550 0.000 0.000 0.332 60 Y C 0.087 176.026 175.900 0.066 0.000 1.201 60 Y CA -1.037 57.123 58.100 0.100 0.000 1.465 60 Y CB 0.409 38.911 38.460 0.070 0.000 1.283 60 Y HN 0.047 nan 8.280 nan 0.000 0.563 61 R N 4.808 124.899 120.500 -0.682 0.000 2.451 61 R HA 0.159 4.499 4.340 0.000 0.000 0.307 61 R C -1.543 174.254 176.300 -0.840 0.000 0.965 61 R CA -0.968 54.771 56.100 -0.602 0.000 0.865 61 R CB 1.039 31.201 30.300 -0.229 0.000 1.174 61 R HN 0.650 nan 8.270 nan 0.000 0.455 62 D N 3.763 123.713 120.400 -0.749 0.000 2.325 62 D HA 0.060 4.701 4.640 0.000 0.000 0.251 62 D C 0.660 176.884 176.300 -0.127 0.000 1.196 62 D CA -0.118 53.667 54.000 -0.357 0.000 0.866 62 D CB 1.117 41.854 40.800 -0.105 0.000 1.101 62 D HN 0.498 nan 8.370 nan 0.000 0.476 63 L N 3.571 124.769 121.223 -0.043 0.000 2.599 63 L HA 0.155 4.495 4.340 0.000 0.000 0.230 63 L C 1.017 177.899 176.870 0.020 0.000 1.141 63 L CA -0.066 54.771 54.840 -0.004 0.000 0.877 63 L CB -0.183 41.892 42.059 0.026 0.000 1.009 63 L HN 0.488 nan 8.230 nan 0.000 0.447 64 R N 0.802 121.322 120.500 0.034 0.000 3.322 64 R HA -0.210 4.130 4.340 0.000 0.000 0.253 64 R C -0.038 176.290 176.300 0.045 0.000 0.987 64 R CA 0.703 56.827 56.100 0.041 0.000 0.666 64 R CB -1.501 28.814 30.300 0.025 0.000 1.072 64 R HN 0.261 nan 8.270 nan 0.000 0.447 65 K N -0.206 120.230 120.400 0.060 0.000 2.535 65 K HA 0.457 4.777 4.320 0.000 0.000 0.251 65 K C 0.015 176.665 176.600 0.083 0.000 0.942 65 K CA -0.158 56.166 56.287 0.062 0.000 0.798 65 K CB 1.762 34.296 32.500 0.057 0.000 1.267 65 K HN 0.144 nan 8.250 nan 0.000 0.434 66 G N 1.283 110.129 108.800 0.078 0.000 2.562 66 G HA2 0.530 4.490 3.960 0.000 0.000 0.275 66 G HA3 0.530 4.490 3.960 0.000 0.000 0.275 66 G C -1.200 173.771 174.900 0.119 0.000 1.196 66 G CA -0.478 44.682 45.100 0.100 0.000 0.908 66 G HN 0.455 nan 8.290 nan 0.000 0.524 67 V N 0.233 120.246 119.914 0.167 0.000 2.969 67 V HA 0.697 4.817 4.120 0.000 0.000 0.304 67 V C -2.153 174.048 176.094 0.178 0.000 1.192 67 V CA -0.938 61.461 62.300 0.164 0.000 0.962 67 V CB 1.927 33.884 31.823 0.222 0.000 1.045 67 V HN 0.958 nan 8.190 nan 0.000 0.428 68 Y N 5.312 125.516 120.300 -0.160 0.000 2.421 68 Y HA 0.809 5.360 4.550 0.000 0.000 0.339 68 Y C -1.557 173.974 175.900 -0.615 0.000 0.996 68 Y CA -0.840 57.061 58.100 -0.331 0.000 1.046 68 Y CB 2.249 40.598 38.460 -0.185 0.000 1.226 68 Y HN 0.492 nan 8.280 nan 0.000 0.445 69 V N 8.908 127.852 119.914 -1.618 0.000 2.409 69 V HA 0.513 4.633 4.120 0.000 0.000 0.290 69 V C -2.569 172.541 176.094 -1.640 0.000 1.017 69 V CA -1.530 59.767 62.300 -1.671 0.000 0.841 69 V CB 1.809 32.534 31.823 -1.831 0.000 1.003 69 V HN 0.687 nan 8.190 nan 0.000 0.426 70 P HA 0.565 nan 4.420 nan 0.000 0.299 70 P C -1.692 175.226 177.300 -0.637 0.000 1.323 70 P CA -0.511 62.120 63.100 -0.782 0.000 0.896 70 P CB 1.760 33.131 31.700 -0.549 0.000 1.081 71 Y N -0.560 119.636 120.300 -0.173 0.000 2.675 71 Y HA 0.297 4.847 4.550 0.000 0.000 0.328 71 Y C 2.351 178.239 175.900 -0.020 0.000 1.092 71 Y CA -0.402 57.662 58.100 -0.060 0.000 1.190 71 Y CB 0.312 38.789 38.460 0.029 0.000 1.350 71 Y HN 0.184 nan 8.280 nan 0.000 0.525 72 T N -0.042 114.623 114.554 0.184 0.000 2.665 72 T HA -0.138 4.212 4.350 0.000 0.000 0.268 72 T C 0.058 174.816 174.700 0.098 0.000 1.035 72 T CA 1.427 63.581 62.100 0.090 0.000 1.151 72 T CB -0.162 68.740 68.868 0.057 0.000 0.862 72 T HN 0.304 nan 8.240 nan 0.000 0.438 73 Q N 0.074 119.955 119.800 0.135 0.000 2.274 73 Q HA 0.555 4.895 4.340 0.000 0.000 0.268 73 Q C -0.068 176.040 176.000 0.180 0.000 1.015 73 Q CA -0.173 55.703 55.803 0.122 0.000 0.775 73 Q CB 1.774 30.561 28.738 0.082 0.000 1.256 73 Q HN 0.529 nan 8.270 nan 0.000 0.442 74 G N 2.369 111.291 108.800 0.204 0.000 2.617 74 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 74 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 74 G C -1.124 173.973 174.900 0.329 0.000 1.214 74 G CA -0.476 44.796 45.100 0.286 0.000 0.796 74 G HN 0.700 nan 8.290 nan 0.000 0.654 75 K N -0.327 120.235 120.400 0.269 0.000 2.607 75 K HA 0.794 5.114 4.320 0.000 0.000 0.287 75 K C -0.731 175.915 176.600 0.077 0.000 0.996 75 K CA -1.064 55.260 56.287 0.063 0.000 0.876 75 K CB 1.879 34.409 32.500 0.049 0.000 1.496 75 K HN 1.689 nan 8.250 nan 0.000 0.415 76 W N 0.159 121.389 121.300 -0.117 0.000 3.066 76 W HA 0.550 5.210 4.660 -0.000 0.000 0.330 76 W C -1.639 174.899 176.519 0.031 0.000 1.253 76 W CA -0.654 56.622 57.345 -0.115 0.000 1.187 76 W CB 1.084 30.296 29.460 -0.414 0.000 1.434 76 W HN 0.651 nan 8.180 nan 0.000 0.572 77 E N 0.479 121.023 120.200 0.572 0.000 2.288 77 E HA 0.697 5.047 4.350 0.000 0.000 0.268 77 E C -0.261 176.622 176.600 0.472 0.000 0.885 77 E CA -0.714 55.980 56.400 0.491 0.000 0.767 77 E CB 2.879 32.740 29.700 0.269 0.000 1.220 77 E HN 0.715 nan 8.360 nan 0.000 0.427 78 G N 1.155 110.207 108.800 0.419 0.000 2.634 78 G HA2 0.402 4.362 3.960 0.000 0.000 0.309 78 G HA3 0.402 4.362 3.960 0.000 0.000 0.309 78 G C -1.453 173.565 174.900 0.196 0.000 1.299 78 G CA -0.668 44.578 45.100 0.242 0.000 0.798 78 G HN 0.395 nan 8.290 nan 0.000 0.490 79 E N -0.016 120.268 120.200 0.139 0.000 2.199 79 E HA 0.467 4.817 4.350 0.000 0.000 0.265 79 E C -0.617 176.076 176.600 0.154 0.000 0.882 79 E CA -0.560 55.921 56.400 0.135 0.000 0.759 79 E CB 2.681 32.447 29.700 0.109 0.000 1.148 79 E HN 0.280 nan 8.360 nan 0.000 0.412 80 L N 2.153 123.467 121.223 0.153 0.000 2.397 80 L HA 0.607 4.947 4.340 0.000 0.000 0.271 80 L C 0.703 177.669 176.870 0.161 0.000 1.148 80 L CA 0.056 54.988 54.840 0.153 0.000 0.825 80 L CB 0.778 42.913 42.059 0.127 0.000 1.117 80 L HN 0.709 nan 8.230 nan 0.000 0.456 81 G N 0.437 109.343 108.800 0.177 0.000 2.600 81 G HA2 0.593 4.553 3.960 0.000 0.000 0.293 81 G HA3 0.593 4.553 3.960 0.000 0.000 0.293 81 G C -1.251 173.733 174.900 0.139 0.000 1.408 81 G CA -0.127 45.058 45.100 0.142 0.000 0.782 81 G HN 0.580 nan 8.290 nan 0.000 0.482 82 T N -2.022 112.577 114.554 0.076 0.000 2.906 82 T HA 0.792 5.142 4.350 0.000 0.000 0.295 82 T C -1.493 173.304 174.700 0.161 0.000 1.075 82 T CA -0.625 61.546 62.100 0.117 0.000 1.005 82 T CB 2.931 71.837 68.868 0.063 0.000 1.136 82 T HN 0.660 nan 8.240 nan 0.000 0.498 83 D N -0.233 120.275 120.400 0.181 0.000 2.710 83 D HA 0.317 4.957 4.640 0.000 0.000 0.276 83 D C -1.053 175.341 176.300 0.157 0.000 1.267 83 D CA -0.615 53.503 54.000 0.197 0.000 0.772 83 D CB 1.714 42.687 40.800 0.288 0.000 1.299 83 D HN 0.698 nan 8.370 nan 0.000 0.421 84 L N 0.869 122.172 121.223 0.135 0.000 2.349 84 L HA 0.553 4.893 4.340 0.000 0.000 0.275 84 L C -0.093 176.851 176.870 0.125 0.000 1.115 84 L CA -0.558 54.349 54.840 0.111 0.000 0.820 84 L CB 1.128 43.237 42.059 0.083 0.000 1.135 84 L HN 0.066 nan 8.230 nan 0.000 0.445 85 V N 1.916 121.916 119.914 0.144 0.000 2.789 85 V HA 0.547 4.667 4.120 0.000 0.000 0.311 85 V C -0.344 175.825 176.094 0.124 0.000 1.073 85 V CA -0.420 61.974 62.300 0.158 0.000 0.921 85 V CB 2.214 34.201 31.823 0.273 0.000 1.009 85 V HN 0.842 nan 8.190 nan 0.000 0.426 86 S N 3.473 119.218 115.700 0.074 0.000 2.632 86 S HA 0.750 5.220 4.470 0.000 0.000 0.289 86 S C -0.877 173.732 174.600 0.015 0.000 1.115 86 S CA -0.567 57.662 58.200 0.048 0.000 0.889 86 S CB 1.956 65.170 63.200 0.024 0.000 1.116 86 S HN 0.556 nan 8.310 nan 0.000 0.486 87 I N 2.627 123.203 120.570 0.009 0.000 2.495 87 I HA 0.272 4.442 4.170 0.000 0.000 0.277 87 I C -2.093 173.999 176.117 -0.042 0.000 1.045 87 I CA -2.156 59.137 61.300 -0.012 0.000 1.135 87 I CB 1.879 39.885 38.000 0.009 0.000 1.241 87 I HN 0.384 nan 8.210 nan 0.000 0.469 88 P HA -0.195 nan 4.420 nan 0.000 0.216 88 P C 0.571 177.627 177.300 -0.407 0.000 1.154 88 P CA 1.604 64.543 63.100 -0.268 0.000 0.865 88 P CB 0.053 31.550 31.700 -0.338 0.000 0.789 89 H N -1.291 117.795 119.070 0.027 0.000 2.533 89 H HA 0.527 5.083 4.556 0.000 0.000 0.281 89 H C 0.954 176.299 175.328 0.030 0.000 1.238 89 H CA 0.053 56.116 56.048 0.026 0.000 1.024 89 H CB -0.108 29.668 29.762 0.023 0.000 1.604 89 H HN 0.116 nan 8.280 nan 0.000 0.531 90 G N 0.814 109.655 108.800 0.069 0.000 3.021 90 G HA2 0.318 4.278 3.960 0.000 0.000 0.290 90 G HA3 0.318 4.278 3.960 0.000 0.000 0.290 90 G C -2.680 172.252 174.900 0.054 0.000 1.291 90 G CA -1.345 43.800 45.100 0.074 0.000 0.834 90 G HN -0.080 nan 8.290 nan 0.000 0.564 91 P HA 0.052 nan 4.420 nan 0.000 0.269 91 P C -0.707 176.607 177.300 0.023 0.000 1.217 91 P CA -0.166 62.958 63.100 0.039 0.000 0.783 91 P CB 0.715 32.435 31.700 0.033 0.000 0.898 92 N N 1.281 119.992 118.700 0.018 0.000 3.124 92 N HA 0.251 4.991 4.740 0.000 0.000 0.284 92 N C -0.662 174.852 175.510 0.006 0.000 1.209 92 N CA -0.302 52.754 53.050 0.009 0.000 1.149 92 N CB -0.976 37.517 38.487 0.011 0.000 1.434 92 N HN 0.231 nan 8.380 nan 0.000 0.529 93 V N -1.271 118.645 119.914 0.003 0.000 3.188 93 V HA 0.735 4.855 4.120 0.000 0.000 0.305 93 V C -0.283 175.812 176.094 0.002 0.000 1.232 93 V CA -0.792 61.504 62.300 -0.007 0.000 1.043 93 V CB 1.839 33.644 31.823 -0.029 0.000 1.068 93 V HN 0.140 nan 8.190 nan 0.000 0.439 94 T N 1.949 116.500 114.554 -0.004 0.000 2.881 94 T HA 0.776 5.126 4.350 0.000 0.000 0.290 94 T C -0.563 174.133 174.700 -0.006 0.000 1.000 94 T CA -0.281 61.828 62.100 0.014 0.000 0.978 94 T CB 1.443 70.322 68.868 0.018 0.000 0.997 94 T HN 1.685 nan 8.240 nan 0.000 0.443 95 V N 1.174 121.095 119.914 0.011 0.000 2.962 95 V HA 0.747 4.867 4.120 0.000 0.000 0.313 95 V C -0.535 175.572 176.094 0.022 0.000 1.099 95 V CA -1.492 60.788 62.300 -0.033 0.000 0.971 95 V CB 2.034 33.768 31.823 -0.148 0.000 1.028 95 V HN 0.846 nan 8.190 nan 0.000 0.430 96 R N 2.309 122.810 120.500 0.002 0.000 2.202 96 R HA 0.794 5.134 4.340 0.000 0.000 0.334 96 R C -0.250 176.080 176.300 0.051 0.000 1.036 96 R CA 0.329 56.456 56.100 0.045 0.000 0.878 96 R CB 0.885 31.201 30.300 0.027 0.000 1.067 96 R HN 1.247 nan 8.270 nan 0.000 0.457 97 A N 4.063 126.966 122.820 0.138 0.000 2.423 97 A HA 0.451 4.771 4.320 0.000 0.000 0.304 97 A C -0.987 176.740 177.584 0.239 0.000 1.104 97 A CA -1.054 51.100 52.037 0.195 0.000 0.757 97 A CB 1.275 20.503 19.000 0.380 0.000 1.313 97 A HN 0.764 nan 8.150 nan 0.000 0.423 98 N N 0.386 119.229 118.700 0.239 0.000 2.513 98 N HA 0.436 5.176 4.740 0.000 0.000 0.268 98 N C -0.946 174.735 175.510 0.284 0.000 1.180 98 N CA 0.548 53.729 53.050 0.218 0.000 0.948 98 N CB 0.730 39.327 38.487 0.185 0.000 1.083 98 N HN 0.512 nan 8.380 nan 0.000 0.455 99 I N 0.835 121.510 120.570 0.175 0.000 2.534 99 I HA 0.329 4.499 4.170 0.000 0.000 0.288 99 I C -0.403 175.733 176.117 0.033 0.000 1.077 99 I CA -1.004 60.302 61.300 0.009 0.000 1.051 99 I CB 1.977 39.915 38.000 -0.103 0.000 1.234 99 I HN 0.356 nan 8.210 nan 0.000 0.425 100 A N 4.835 127.622 122.820 -0.055 0.000 2.260 100 A HA 0.785 5.106 4.320 0.000 0.000 0.308 100 A C 0.183 177.670 177.584 -0.161 0.000 1.254 100 A CA -0.456 51.564 52.037 -0.027 0.000 0.874 100 A CB 0.697 19.721 19.000 0.039 0.000 1.153 100 A HN 0.811 nan 8.150 nan 0.000 0.527 101 A N 3.990 126.802 122.820 -0.013 0.000 2.343 101 A HA 0.523 4.843 4.320 0.000 0.000 0.305 101 A C 0.105 177.643 177.584 -0.076 0.000 1.308 101 A CA -0.302 51.739 52.037 0.006 0.000 0.949 101 A CB -0.511 18.520 19.000 0.052 0.000 1.148 101 A HN 0.773 nan 8.150 nan 0.000 0.545 102 I N 3.457 123.920 120.570 -0.179 0.000 2.581 102 I HA 0.019 4.189 4.170 0.000 0.000 0.285 102 I C 1.605 177.719 176.117 -0.005 0.000 1.129 102 I CA 0.447 61.649 61.300 -0.163 0.000 1.397 102 I CB 0.971 38.814 38.000 -0.261 0.000 1.399 102 I HN 0.854 nan 8.210 nan 0.000 0.537 103 T N 1.479 116.063 114.554 0.050 0.000 3.000 103 T HA 0.257 4.607 4.350 0.000 0.000 0.248 103 T C 0.549 175.301 174.700 0.086 0.000 1.034 103 T CA -0.064 62.062 62.100 0.042 0.000 1.060 103 T CB 0.483 69.373 68.868 0.037 0.000 0.983 103 T HN 0.417 nan 8.240 nan 0.000 0.482 104 E N 1.429 121.718 120.200 0.148 0.000 2.356 104 E HA 0.639 4.989 4.350 0.000 0.000 0.275 104 E C -1.186 175.559 176.600 0.241 0.000 0.904 104 E CA -0.537 55.966 56.400 0.171 0.000 0.757 104 E CB 2.424 32.203 29.700 0.132 0.000 1.232 104 E HN 0.446 nan 8.360 nan 0.000 0.442 105 S N 0.473 116.330 115.700 0.261 0.000 2.565 105 S HA 0.627 5.097 4.470 0.000 0.000 0.269 105 S C -1.586 173.174 174.600 0.267 0.000 1.153 105 S CA -0.968 57.397 58.200 0.274 0.000 0.835 105 S CB 2.407 65.758 63.200 0.251 0.000 1.122 105 S HN 0.345 nan 8.310 nan 0.000 0.462 106 D N 0.301 120.853 120.400 0.253 0.000 2.736 106 D HA 0.409 5.049 4.640 0.000 0.000 0.243 106 D C -0.862 175.585 176.300 0.246 0.000 1.304 106 D CA -0.394 53.743 54.000 0.228 0.000 0.934 106 D CB 0.875 41.780 40.800 0.175 0.000 1.382 106 D HN 0.725 nan 8.370 nan 0.000 0.571 107 K N 2.160 122.711 120.400 0.251 0.000 3.016 107 K HA -0.260 4.060 4.320 0.000 0.000 0.262 107 K C 0.115 176.861 176.600 0.243 0.000 1.043 107 K CA 0.618 57.044 56.287 0.231 0.000 0.761 107 K CB -1.356 31.250 32.500 0.177 0.000 1.230 107 K HN 0.453 nan 8.250 nan 0.000 0.485 108 F N 0.231 120.211 119.950 0.050 0.000 2.387 108 F HA 0.260 4.787 4.527 0.000 0.000 0.278 108 F C 0.706 176.438 175.800 -0.113 0.000 1.010 108 F CA 0.020 57.981 58.000 -0.064 0.000 1.236 108 F CB 0.275 39.171 39.000 -0.173 0.000 1.137 108 F HN -0.056 nan 8.300 nan 0.000 0.604 109 F N 1.985 121.891 119.950 -0.073 0.000 2.506 109 F HA 0.277 4.804 4.527 0.000 0.000 0.351 109 F C -0.013 175.612 175.800 -0.291 0.000 1.136 109 F CA -0.051 57.679 58.000 -0.449 0.000 1.298 109 F CB 0.265 39.024 39.000 -0.403 0.000 1.145 109 F HN -0.241 nan 8.300 nan 0.000 0.593 110 I N 2.164 122.456 120.570 -0.462 0.000 2.406 110 I HA 0.147 4.317 4.170 0.000 0.000 0.290 110 I C -0.074 175.626 176.117 -0.696 0.000 0.999 110 I CA -0.656 60.361 61.300 -0.471 0.000 1.124 110 I CB 1.549 39.314 38.000 -0.391 0.000 1.289 110 I HN 0.576 nan 8.210 nan 0.000 0.441 111 N N 4.555 122.595 118.700 -1.100 0.000 2.411 111 N HA 0.049 4.789 4.740 0.000 0.000 0.265 111 N C 1.040 176.221 175.510 -0.549 0.000 1.266 111 N CA 1.030 53.414 53.050 -1.110 0.000 0.889 111 N CB 0.417 38.131 38.487 -1.289 0.000 1.069 111 N HN 1.008 nan 8.380 nan 0.000 0.476 112 G N 1.844 110.390 108.800 -0.424 0.000 2.162 112 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 112 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 112 G C 0.860 175.599 174.900 -0.267 0.000 0.976 112 G CA 0.600 45.535 45.100 -0.275 0.000 0.655 112 G HN 0.752 nan 8.290 nan 0.000 0.533 113 S N -0.199 115.256 115.700 -0.409 0.000 2.461 113 S HA 0.044 4.514 4.470 0.000 0.000 0.228 113 S C 1.384 175.789 174.600 -0.325 0.000 1.005 113 S CA 1.268 59.247 58.200 -0.367 0.000 0.942 113 S CB -0.151 62.599 63.200 -0.750 0.000 0.776 113 S HN 1.569 nan 8.310 nan 0.000 0.514 114 N N 0.570 119.008 118.700 -0.437 0.000 2.878 114 N HA -0.121 4.619 4.740 0.000 0.000 0.247 114 N C -0.416 174.747 175.510 -0.579 0.000 1.021 114 N CA 1.494 54.293 53.050 -0.419 0.000 0.873 114 N CB -1.835 36.513 38.487 -0.231 0.000 1.128 114 N HN 0.895 nan 8.380 nan 0.000 0.571 115 W N -0.788 120.195 121.300 -0.529 0.000 2.706 115 W HA 0.696 5.356 4.660 0.000 0.000 0.346 115 W C 0.126 176.525 176.519 -0.200 0.000 1.071 115 W CA -0.649 56.430 57.345 -0.444 0.000 1.206 115 W CB 0.616 29.852 29.460 -0.373 0.000 1.413 115 W HN -0.071 nan 8.180 nan 0.000 0.542 116 E N 1.296 121.655 120.200 0.265 0.000 2.601 116 E HA 0.323 4.673 4.350 0.000 0.000 0.219 116 E C 0.589 177.453 176.600 0.441 0.000 0.964 116 E CA 0.041 56.558 56.400 0.195 0.000 1.050 116 E CB 1.535 31.245 29.700 0.017 0.000 1.068 116 E HN 0.619 nan 8.360 nan 0.000 0.496 117 G N 0.140 109.232 108.800 0.486 0.000 2.687 117 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 117 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 117 G C -1.734 173.294 174.900 0.214 0.000 1.420 117 G CA -0.684 44.616 45.100 0.333 0.000 0.796 117 G HN 0.060 nan 8.290 nan 0.000 0.485 118 I N -0.415 120.263 120.570 0.179 0.000 2.619 118 I HA 0.645 4.815 4.170 0.000 0.000 0.292 118 I C -1.661 174.587 176.117 0.219 0.000 1.100 118 I CA -1.196 60.160 61.300 0.095 0.000 1.043 118 I CB 2.172 40.305 38.000 0.221 0.000 1.239 118 I HN 0.430 nan 8.210 nan 0.000 0.420 119 L N 7.723 128.988 121.223 0.070 0.000 2.301 119 L HA 0.630 4.970 4.340 0.000 0.000 0.278 119 L C 0.024 176.888 176.870 -0.009 0.000 1.022 119 L CA -0.062 54.779 54.840 0.002 0.000 0.854 119 L CB 0.964 42.869 42.059 -0.257 0.000 1.226 119 L HN 0.635 nan 8.230 nan 0.000 0.429 120 G N 5.023 113.884 108.800 0.102 0.000 2.360 120 G HA2 0.356 4.316 3.960 0.000 0.000 0.279 120 G HA3 0.356 4.316 3.960 0.000 0.000 0.279 120 G C 0.451 175.365 174.900 0.023 0.000 1.189 120 G CA -0.352 44.803 45.100 0.092 0.000 0.941 120 G HN 0.732 nan 8.290 nan 0.000 0.445 121 L N 2.017 123.214 121.223 -0.043 0.000 2.607 121 L HA 0.257 4.597 4.340 0.000 0.000 0.228 121 L C 1.915 178.782 176.870 -0.004 0.000 1.123 121 L CA -0.126 54.646 54.840 -0.114 0.000 0.890 121 L CB -0.021 41.784 42.059 -0.423 0.000 1.103 121 L HN 0.599 nan 8.230 nan 0.000 0.468 122 A N -0.847 121.951 122.820 -0.038 0.000 2.260 122 A HA 0.372 4.692 4.320 0.000 0.000 0.278 122 A C -0.649 176.719 177.584 -0.361 0.000 1.269 122 A CA -0.122 51.724 52.037 -0.318 0.000 0.824 122 A CB 0.005 18.886 19.000 -0.199 0.000 1.238 122 A HN 0.100 nan 8.150 nan 0.000 0.507 123 Y N -1.695 118.496 120.300 -0.182 0.000 2.316 123 Y HA 0.421 4.971 4.550 0.000 0.000 0.324 123 Y C 1.649 177.529 175.900 -0.032 0.000 1.267 123 Y CA 0.201 58.261 58.100 -0.066 0.000 1.311 123 Y CB 0.838 39.263 38.460 -0.058 0.000 1.267 123 Y HN 0.662 nan 8.280 nan 0.000 0.516 124 A N 0.781 123.715 122.820 0.190 0.000 1.986 124 A HA -0.268 4.052 4.320 0.000 0.000 0.220 124 A C 2.016 179.646 177.584 0.077 0.000 1.171 124 A CA 1.996 54.098 52.037 0.108 0.000 0.640 124 A CB -0.848 18.213 19.000 0.102 0.000 0.811 124 A HN 0.970 nan 8.150 nan 0.000 0.451 125 E N 0.288 120.546 120.200 0.097 0.000 2.171 125 E HA -0.207 4.143 4.350 0.000 0.000 0.197 125 E C 1.554 178.185 176.600 0.050 0.000 0.997 125 E CA 1.676 58.120 56.400 0.074 0.000 0.810 125 E CB -0.323 29.439 29.700 0.102 0.000 0.738 125 E HN 0.839 nan 8.360 nan 0.000 0.467 126 I N -2.474 118.094 120.570 -0.004 0.000 3.928 126 I HA 0.405 4.575 4.170 0.000 0.000 0.335 126 I C 0.541 176.596 176.117 -0.103 0.000 1.325 126 I CA -0.538 60.699 61.300 -0.105 0.000 1.107 126 I CB 0.337 38.117 38.000 -0.367 0.000 1.014 126 I HN -0.047 nan 8.210 nan 0.000 0.400 127 A N 2.014 124.810 122.820 -0.040 0.000 2.407 127 A HA 0.579 4.899 4.320 0.000 0.000 0.248 127 A C 0.128 177.688 177.584 -0.040 0.000 1.082 127 A CA -0.317 51.706 52.037 -0.023 0.000 0.785 127 A CB 0.408 19.427 19.000 0.032 0.000 1.020 127 A HN 0.350 nan 8.150 nan 0.000 0.489 128 R N 1.466 121.931 120.500 -0.058 0.000 2.604 128 R HA 0.373 4.713 4.340 0.000 0.000 0.287 128 R C -2.296 174.007 176.300 0.004 0.000 0.970 128 R CA -2.158 53.900 56.100 -0.070 0.000 0.946 128 R CB 0.642 30.830 30.300 -0.187 0.000 1.127 128 R HN 0.401 nan 8.270 nan 0.000 0.473 129 P HA -0.083 nan 4.420 nan 0.000 0.221 129 P C -0.639 176.662 177.300 0.003 0.000 1.150 129 P CA 1.146 64.251 63.100 0.007 0.000 0.800 129 P CB 0.366 32.084 31.700 0.030 0.000 0.787 130 D N -3.670 116.737 120.400 0.012 0.000 2.692 130 D HA 0.083 4.723 4.640 0.000 0.000 0.303 130 D C -0.474 175.839 176.300 0.021 0.000 1.278 130 D CA -0.722 53.285 54.000 0.012 0.000 0.852 130 D CB -0.376 40.433 40.800 0.016 0.000 1.375 130 D HN -0.250 nan 8.370 nan 0.000 0.453 131 D N -1.042 119.371 120.400 0.022 0.000 2.392 131 D HA -0.075 4.565 4.640 0.000 0.000 0.228 131 D C 1.199 177.521 176.300 0.036 0.000 1.003 131 D CA 0.797 54.816 54.000 0.032 0.000 0.917 131 D CB -0.263 40.555 40.800 0.030 0.000 0.890 131 D HN 0.282 nan 8.370 nan 0.000 0.532 132 S N -0.702 115.018 115.700 0.033 0.000 2.528 132 S HA 0.014 4.484 4.470 0.000 0.000 0.219 132 S C 0.770 175.396 174.600 0.043 0.000 0.985 132 S CA -0.616 57.604 58.200 0.034 0.000 0.914 132 S CB -0.385 62.831 63.200 0.027 0.000 0.776 132 S HN 0.239 nan 8.310 nan 0.000 0.526 133 L N 3.365 124.619 121.223 0.052 0.000 2.385 133 L HA 0.364 4.704 4.340 0.000 0.000 0.285 133 L C 0.219 177.135 176.870 0.077 0.000 1.125 133 L CA -0.151 54.730 54.840 0.068 0.000 0.890 133 L CB 0.005 42.112 42.059 0.081 0.000 1.251 133 L HN 0.269 nan 8.230 nan 0.000 0.445 134 E N 6.378 126.619 120.200 0.069 0.000 2.585 134 E HA 0.026 4.376 4.350 0.000 0.000 0.252 134 E C -2.120 174.535 176.600 0.091 0.000 0.981 134 E CA -1.258 55.181 56.400 0.065 0.000 0.943 134 E CB 0.514 30.236 29.700 0.038 0.000 0.923 134 E HN 0.430 nan 8.360 nan 0.000 0.486 135 P HA -0.031 nan 4.420 nan 0.000 0.272 135 P C 0.011 177.388 177.300 0.129 0.000 1.230 135 P CA -0.231 62.951 63.100 0.137 0.000 0.788 135 P CB 0.399 32.168 31.700 0.116 0.000 0.949 136 F N 1.553 121.517 119.950 0.023 0.000 2.065 136 F HA -0.257 4.270 4.527 0.000 0.000 0.298 136 F C 1.997 177.754 175.800 -0.072 0.000 1.112 136 F CA 1.621 59.578 58.000 -0.072 0.000 1.212 136 F CB -0.770 38.070 39.000 -0.266 0.000 0.975 136 F HN 0.200 nan 8.300 nan 0.000 0.476 137 F N 1.413 121.295 119.950 -0.113 0.000 2.161 137 F HA -0.192 4.335 4.527 0.000 0.000 0.300 137 F C 2.016 177.699 175.800 -0.194 0.000 1.089 137 F CA 2.185 60.073 58.000 -0.187 0.000 1.282 137 F CB -0.719 38.254 39.000 -0.044 0.000 1.010 137 F HN 0.019 nan 8.300 nan 0.000 0.485 138 D N -0.942 119.446 120.400 -0.021 0.000 2.117 138 D HA -0.161 4.479 4.640 0.000 0.000 0.197 138 D C 2.416 178.606 176.300 -0.184 0.000 0.987 138 D CA 1.623 55.599 54.000 -0.040 0.000 0.829 138 D CB -0.326 40.498 40.800 0.041 0.000 0.961 138 D HN 0.156 nan 8.370 nan 0.000 0.460 139 S N 0.139 115.682 115.700 -0.260 0.000 2.368 139 S HA -0.110 4.360 4.470 0.000 0.000 0.224 139 S C 1.797 176.148 174.600 -0.415 0.000 1.029 139 S CA 0.340 58.364 58.200 -0.292 0.000 0.988 139 S CB -0.301 62.728 63.200 -0.284 0.000 0.838 139 S HN 0.185 nan 8.310 nan 0.000 0.462 140 L N 1.969 122.784 121.223 -0.680 0.000 2.012 140 L HA -0.077 4.263 4.340 0.000 0.000 0.210 140 L C 2.189 178.765 176.870 -0.490 0.000 1.073 140 L CA 1.677 56.103 54.840 -0.691 0.000 0.748 140 L CB -0.680 40.791 42.059 -0.979 0.000 0.891 140 L HN 0.129 nan 8.230 nan 0.000 0.431 141 V N -0.369 119.250 119.914 -0.492 0.000 2.358 141 V HA -0.285 3.835 4.120 0.000 0.000 0.246 141 V C 2.561 178.536 176.094 -0.200 0.000 1.047 141 V CA 2.115 64.233 62.300 -0.303 0.000 1.035 141 V CB -0.662 31.043 31.823 -0.197 0.000 0.658 141 V HN 0.460 nan 8.190 nan 0.000 0.452 142 K N -0.369 119.921 120.400 -0.183 0.000 2.148 142 K HA -0.150 4.170 4.320 0.000 0.000 0.204 142 K C 2.052 178.558 176.600 -0.157 0.000 1.050 142 K CA 1.262 57.469 56.287 -0.134 0.000 0.942 142 K CB -0.107 32.332 32.500 -0.102 0.000 0.724 142 K HN 0.526 nan 8.250 nan 0.000 0.446 143 Q N -0.027 119.656 119.800 -0.194 0.000 2.356 143 Q HA 0.016 4.356 4.340 0.000 0.000 0.205 143 Q C 0.325 176.190 176.000 -0.224 0.000 0.901 143 Q CA 0.455 56.147 55.803 -0.185 0.000 0.938 143 Q CB 0.986 29.625 28.738 -0.165 0.000 1.081 143 Q HN 0.302 nan 8.270 nan 0.000 0.517 144 T N -4.476 109.921 114.554 -0.262 0.000 2.716 144 T HA 0.283 4.633 4.350 0.000 0.000 0.286 144 T C -0.134 174.360 174.700 -0.344 0.000 1.052 144 T CA -0.768 61.160 62.100 -0.287 0.000 1.024 144 T CB 0.848 69.605 68.868 -0.185 0.000 1.349 144 T HN 0.058 nan 8.240 nan 0.000 0.525 145 H N -0.982 118.055 119.070 -0.054 0.000 2.517 145 H HA 0.482 5.038 4.556 0.000 0.000 0.282 145 H C 0.236 175.545 175.328 -0.032 0.000 1.023 145 H CA -0.317 55.710 56.048 -0.036 0.000 1.169 145 H CB 0.127 29.877 29.762 -0.020 0.000 1.454 145 H HN 0.242 nan 8.280 nan 0.000 0.556 146 V N 3.398 123.314 119.914 0.004 0.000 2.493 146 V HA 0.001 4.121 4.120 0.000 0.000 0.292 146 V C -1.760 174.347 176.094 0.022 0.000 1.016 146 V CA -1.295 61.004 62.300 -0.002 0.000 1.097 146 V CB 0.553 32.322 31.823 -0.092 0.000 0.947 146 V HN 0.226 nan 8.190 nan 0.000 0.479 147 P HA 0.042 nan 4.420 nan 0.000 0.269 147 P C -0.114 177.295 177.300 0.182 0.000 1.215 147 P CA -0.262 62.904 63.100 0.110 0.000 0.780 147 P CB 0.314 32.080 31.700 0.110 0.000 0.898 148 N N 2.918 121.738 118.700 0.200 0.000 2.971 148 N HA 0.216 4.956 4.740 0.000 0.000 0.294 148 N C -0.726 175.002 175.510 0.363 0.000 1.210 148 N CA 0.117 53.371 53.050 0.340 0.000 1.157 148 N CB -1.277 37.358 38.487 0.246 0.000 1.450 148 N HN 0.359 nan 8.380 nan 0.000 0.527 149 L N -1.023 120.475 121.223 0.458 0.000 2.992 149 L HA 0.614 4.954 4.340 0.000 0.000 0.252 149 L C -1.808 175.220 176.870 0.263 0.000 0.983 149 L CA -1.182 53.769 54.840 0.185 0.000 1.005 149 L CB 0.824 42.916 42.059 0.056 0.000 1.506 149 L HN 0.019 nan 8.230 nan 0.000 0.414 150 F N -0.164 119.753 119.950 -0.055 0.000 2.662 150 F HA 0.959 5.486 4.527 0.000 0.000 0.312 150 F C -0.818 174.965 175.800 -0.028 0.000 1.113 150 F CA -0.229 57.748 58.000 -0.038 0.000 0.951 150 F CB 1.530 40.422 39.000 -0.179 0.000 1.344 150 F HN 0.759 nan 8.300 nan 0.000 0.462 151 S N 1.193 116.981 115.700 0.147 0.000 2.569 151 S HA 0.863 5.333 4.470 0.000 0.000 0.280 151 S C -1.643 173.062 174.600 0.176 0.000 1.111 151 S CA -0.834 57.345 58.200 -0.035 0.000 0.887 151 S CB 1.946 64.970 63.200 -0.292 0.000 1.095 151 S HN 0.876 nan 8.310 nan 0.000 0.476 152 L N 1.558 122.849 121.223 0.114 0.000 2.385 152 L HA 0.583 4.923 4.340 0.000 0.000 0.273 152 L C -0.568 176.431 176.870 0.214 0.000 0.990 152 L CA -0.398 54.549 54.840 0.177 0.000 0.821 152 L CB 2.176 44.335 42.059 0.167 0.000 1.279 152 L HN 0.800 nan 8.230 nan 0.000 0.412 153 Q N 4.608 124.527 119.800 0.197 0.000 2.401 153 Q HA 0.473 4.813 4.340 0.000 0.000 0.260 153 Q C -1.662 174.296 176.000 -0.071 0.000 1.034 153 Q CA -0.538 55.356 55.803 0.152 0.000 0.737 153 Q CB 1.309 30.112 28.738 0.108 0.000 1.227 153 Q HN 0.611 nan 8.270 nan 0.000 0.488 154 L N 3.156 124.270 121.223 -0.183 0.000 2.276 154 L HA 0.462 4.802 4.340 0.000 0.000 0.286 154 L C -0.572 176.122 176.870 -0.294 0.000 1.061 154 L CA -0.790 53.736 54.840 -0.524 0.000 0.807 154 L CB 1.202 42.811 42.059 -0.749 0.000 1.177 154 L HN 0.663 nan 8.230 nan 0.000 0.429 155 c N 3.151 121.626 118.600 -0.208 0.000 2.271 155 c HA 0.546 5.117 4.570 0.000 0.000 0.323 155 c C 0.981 175.123 174.090 0.085 0.000 1.245 155 c CA -0.908 55.404 56.329 -0.027 0.000 1.548 155 c CB 0.248 42.748 42.510 -0.016 0.000 2.214 155 c HN 0.925 nan 8.230 nan 0.000 0.477 156 G N 1.686 110.517 108.800 0.052 0.000 2.420 156 G HA2 0.484 4.444 3.960 0.000 0.000 0.284 156 G HA3 0.484 4.444 3.960 0.000 0.000 0.284 156 G C 0.716 175.555 174.900 -0.101 0.000 1.177 156 G CA 0.198 45.318 45.100 0.033 0.000 0.841 156 G HN 0.948 nan 8.290 nan 0.000 0.527 157 A N 0.618 123.292 122.820 -0.243 0.000 1.975 157 A HA 0.436 4.756 4.320 0.000 0.000 0.215 157 A C 2.109 179.383 177.584 -0.516 0.000 1.170 157 A CA 1.586 53.297 52.037 -0.543 0.000 0.656 157 A CB -0.462 17.914 19.000 -1.039 0.000 0.821 157 A HN 2.300 nan 8.150 nan 0.000 0.449 158 G N -2.208 106.427 108.800 -0.276 0.000 2.176 158 G HA2 -0.198 3.762 3.960 0.000 0.000 0.253 158 G HA3 -0.198 3.762 3.960 0.000 0.000 0.253 158 G C 0.107 175.128 174.900 0.203 0.000 0.979 158 G CA 0.468 45.564 45.100 -0.007 0.000 0.641 158 G HN 1.525 nan 8.290 nan 0.000 0.530 159 F N -1.940 118.064 119.950 0.090 0.000 2.713 159 F HA 0.791 5.318 4.527 0.000 0.000 0.311 159 F C -2.706 173.103 175.800 0.015 0.000 1.141 159 F CA -2.533 55.502 58.000 0.059 0.000 0.939 159 F CB 0.599 39.631 39.000 0.052 0.000 1.325 159 F HN -0.013 nan 8.300 nan 0.000 0.453 160 P HA 0.298 nan 4.420 nan 0.000 0.271 160 P C -1.133 176.262 177.300 0.158 0.000 1.216 160 P CA 0.011 63.167 63.100 0.093 0.000 0.771 160 P CB 1.502 33.231 31.700 0.049 0.000 0.864 161 L N 3.528 124.778 121.223 0.045 0.000 2.307 161 L HA 0.358 4.698 4.340 0.000 0.000 0.284 161 L C 1.399 178.295 176.870 0.044 0.000 1.023 161 L CA -0.799 54.078 54.840 0.062 0.000 0.810 161 L CB 0.991 43.043 42.059 -0.013 0.000 1.231 161 L HN 0.478 nan 8.230 nan 0.000 0.423 162 N N 1.406 120.140 118.700 0.058 0.000 2.364 162 N HA 0.019 4.759 4.740 0.000 0.000 0.264 162 N C 0.598 176.122 175.510 0.024 0.000 1.263 162 N CA -0.730 52.339 53.050 0.032 0.000 0.959 162 N CB 0.799 39.305 38.487 0.032 0.000 1.204 162 N HN 0.541 nan 8.380 nan 0.000 0.550 163 Q N 0.627 120.436 119.800 0.015 0.000 2.077 163 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 163 Q C 1.959 177.974 176.000 0.026 0.000 0.989 163 Q CA 2.889 58.701 55.803 0.016 0.000 0.853 163 Q CB -0.537 28.208 28.738 0.011 0.000 0.907 163 Q HN 0.792 nan 8.270 nan 0.000 0.418 164 S N -1.018 114.698 115.700 0.026 0.000 2.406 164 S HA -0.085 4.385 4.470 0.000 0.000 0.228 164 S C 1.738 176.359 174.600 0.035 0.000 1.020 164 S CA 0.949 59.166 58.200 0.029 0.000 0.965 164 S CB -0.280 62.934 63.200 0.023 0.000 0.798 164 S HN 0.509 nan 8.310 nan 0.000 0.488 165 E N 1.012 121.235 120.200 0.039 0.000 2.072 165 E HA -0.030 4.320 4.350 0.000 0.000 0.190 165 E C 1.954 178.574 176.600 0.033 0.000 0.982 165 E CA 1.171 57.599 56.400 0.048 0.000 0.803 165 E CB -0.243 29.504 29.700 0.077 0.000 0.755 165 E HN 0.416 nan 8.360 nan 0.000 0.453 166 V N 1.195 121.124 119.914 0.025 0.000 2.759 166 V HA -0.183 3.937 4.120 0.000 0.000 0.256 166 V C 2.021 178.139 176.094 0.039 0.000 1.080 166 V CA 1.190 63.498 62.300 0.013 0.000 1.101 166 V CB -0.337 31.491 31.823 0.009 0.000 0.698 166 V HN 0.253 nan 8.190 nan 0.000 0.477 167 L N -0.023 121.233 121.223 0.055 0.000 2.221 167 L HA 0.181 4.521 4.340 0.000 0.000 0.202 167 L C 2.399 179.301 176.870 0.052 0.000 1.074 167 L CA 1.117 56.005 54.840 0.080 0.000 0.795 167 L CB -0.463 41.642 42.059 0.076 0.000 0.960 167 L HN 0.298 nan 8.230 nan 0.000 0.458 168 A N -0.473 122.370 122.820 0.037 0.000 2.259 168 A HA 0.102 4.422 4.320 0.000 0.000 0.208 168 A C 1.006 178.601 177.584 0.017 0.000 1.201 168 A CA 0.415 52.468 52.037 0.027 0.000 0.824 168 A CB -0.356 18.660 19.000 0.027 0.000 0.838 168 A HN 0.405 nan 8.150 nan 0.000 0.485 169 S N -1.405 114.301 115.700 0.011 0.000 2.648 169 S HA 0.631 5.101 4.470 0.000 0.000 0.305 169 S C -0.606 173.983 174.600 -0.020 0.000 1.094 169 S CA -0.655 57.546 58.200 0.002 0.000 0.983 169 S CB 1.699 64.904 63.200 0.009 0.000 1.101 169 S HN 0.136 nan 8.310 nan 0.000 0.514 170 V N 2.337 122.238 119.914 -0.021 0.000 2.368 170 V HA 0.470 4.590 4.120 0.000 0.000 0.266 170 V C 1.363 177.451 176.094 -0.010 0.000 1.045 170 V CA 0.132 62.413 62.300 -0.032 0.000 0.899 170 V CB 0.657 32.459 31.823 -0.035 0.000 1.006 170 V HN 1.180 nan 8.190 nan 0.000 0.470 171 G N 3.325 112.126 108.800 0.002 0.000 2.920 171 G HA2 0.504 4.465 3.960 0.000 0.000 0.208 171 G HA3 0.504 4.465 3.960 0.000 0.000 0.208 171 G C 0.635 175.595 174.900 0.100 0.000 1.159 171 G CA 0.663 45.841 45.100 0.130 0.000 0.784 171 G HN 1.242 nan 8.290 nan 0.000 0.535 172 G N -1.266 107.531 108.800 -0.004 0.000 2.302 172 G HA2 0.360 4.320 3.960 0.000 0.000 0.276 172 G HA3 0.360 4.320 3.960 0.000 0.000 0.276 172 G C -1.068 173.808 174.900 -0.039 0.000 1.316 172 G CA -0.142 44.925 45.100 -0.054 0.000 0.988 172 G HN 0.752 nan 8.290 nan 0.000 0.479 173 S N -0.527 115.160 115.700 -0.022 0.000 2.540 173 S HA 0.714 5.184 4.470 0.000 0.000 0.275 173 S C -0.502 174.139 174.600 0.068 0.000 1.123 173 S CA -0.419 57.793 58.200 0.021 0.000 0.907 173 S CB 1.809 65.027 63.200 0.030 0.000 1.081 173 S HN 0.984 nan 8.310 nan 0.000 0.476 174 M N 4.223 123.866 119.600 0.072 0.000 2.046 174 M HA 0.481 4.961 4.480 0.000 0.000 0.309 174 M C -1.783 174.599 176.300 0.138 0.000 0.935 174 M CA -0.694 54.667 55.300 0.102 0.000 0.915 174 M CB 0.240 32.858 32.600 0.031 0.000 1.474 174 M HN 0.466 nan 8.290 nan 0.000 0.415 175 I N 6.551 127.240 120.570 0.199 0.000 2.312 175 I HA 0.275 4.445 4.170 0.000 0.000 0.291 175 I C -0.138 176.117 176.117 0.231 0.000 1.031 175 I CA -0.339 61.077 61.300 0.193 0.000 1.293 175 I CB 0.441 38.570 38.000 0.215 0.000 1.403 175 I HN 0.734 nan 8.210 nan 0.000 0.484 176 I N 5.519 126.217 120.570 0.213 0.000 2.312 176 I HA 0.381 4.551 4.170 0.000 0.000 0.291 176 I C 1.138 177.404 176.117 0.250 0.000 1.031 176 I CA 0.117 61.589 61.300 0.287 0.000 1.293 176 I CB 1.133 39.278 38.000 0.243 0.000 1.403 176 I HN 0.873 nan 8.210 nan 0.000 0.484 177 G N 3.959 112.949 108.800 0.318 0.000 2.176 177 G HA2 -0.097 3.863 3.960 0.000 0.000 0.232 177 G HA3 -0.097 3.863 3.960 0.000 0.000 0.232 177 G C 0.205 175.202 174.900 0.162 0.000 0.986 177 G CA -0.243 44.994 45.100 0.228 0.000 0.643 177 G HN 1.123 nan 8.290 nan 0.000 0.522 178 G N -1.214 107.680 108.800 0.156 0.000 2.490 178 G HA2 0.624 4.584 3.960 0.000 0.000 0.308 178 G HA3 0.624 4.584 3.960 0.000 0.000 0.308 178 G C -1.627 173.344 174.900 0.118 0.000 1.286 178 G CA -0.424 44.742 45.100 0.110 0.000 0.825 178 G HN 0.760 nan 8.290 nan 0.000 0.479 179 I N 1.118 121.751 120.570 0.104 0.000 2.447 179 I HA 0.308 4.478 4.170 0.000 0.000 0.287 179 I C -1.341 174.844 176.117 0.112 0.000 1.023 179 I CA -0.620 60.794 61.300 0.189 0.000 1.083 179 I CB 2.232 40.340 38.000 0.181 0.000 1.245 179 I HN 0.360 nan 8.210 nan 0.000 0.434 180 D N 5.542 126.076 120.400 0.222 0.000 2.373 180 D HA 0.202 4.842 4.640 0.000 0.000 0.227 180 D C 0.878 177.205 176.300 0.045 0.000 1.091 180 D CA -0.244 53.764 54.000 0.015 0.000 0.840 180 D CB 0.802 41.602 40.800 0.001 0.000 1.060 180 D HN 0.584 nan 8.370 nan 0.000 0.502 181 H N 1.151 120.258 119.070 0.061 0.000 2.518 181 H HA -0.125 4.431 4.556 0.000 0.000 0.292 181 H C 2.045 177.166 175.328 -0.346 0.000 1.068 181 H CA 1.159 57.109 56.048 -0.162 0.000 1.275 181 H CB 0.494 30.172 29.762 -0.140 0.000 1.375 181 H HN 0.338 nan 8.280 nan 0.000 0.563 182 S N 0.529 116.162 115.700 -0.110 0.000 2.561 182 S HA -0.014 4.456 4.470 0.000 0.000 0.225 182 S C 1.608 176.093 174.600 -0.191 0.000 0.977 182 S CA 0.318 58.432 58.200 -0.144 0.000 0.926 182 S CB -0.163 62.981 63.200 -0.093 0.000 0.769 182 S HN 0.381 nan 8.310 nan 0.000 0.533 183 L N 0.259 121.315 121.223 -0.277 0.000 2.567 183 L HA 0.333 4.673 4.340 0.000 0.000 0.225 183 L C 0.428 177.166 176.870 -0.220 0.000 1.119 183 L CA -0.238 54.376 54.840 -0.377 0.000 0.871 183 L CB -0.390 41.178 42.059 -0.818 0.000 1.036 183 L HN 0.578 nan 8.230 nan 0.000 0.459 184 Y N -2.302 117.867 120.300 -0.218 0.000 2.655 184 Y HA 0.714 5.264 4.550 0.000 0.000 0.336 184 Y C -0.352 175.555 175.900 0.010 0.000 1.154 184 Y CA -1.485 56.596 58.100 -0.032 0.000 1.055 184 Y CB 0.947 39.484 38.460 0.127 0.000 1.295 184 Y HN -0.102 nan 8.280 nan 0.000 0.465 185 T N -1.320 113.330 114.554 0.160 0.000 2.916 185 T HA 0.784 5.134 4.350 0.000 0.000 0.292 185 T C 0.396 175.213 174.700 0.194 0.000 1.064 185 T CA -0.325 61.800 62.100 0.041 0.000 1.011 185 T CB 1.087 69.976 68.868 0.035 0.000 1.152 185 T HN 2.296 nan 8.240 nan 0.000 0.510 186 G N 1.455 110.320 108.800 0.108 0.000 2.601 186 G HA2 0.022 3.982 3.960 0.000 0.000 0.252 186 G HA3 0.022 3.982 3.960 0.000 0.000 0.252 186 G C 0.010 175.042 174.900 0.221 0.000 1.294 186 G CA -0.058 45.130 45.100 0.147 0.000 0.912 186 G HN 2.078 nan 8.290 nan 0.000 0.574 187 S N -1.084 114.728 115.700 0.186 0.000 2.651 187 S HA 0.767 5.237 4.470 0.000 0.000 0.291 187 S C -0.027 174.581 174.600 0.012 0.000 1.141 187 S CA -0.813 57.443 58.200 0.093 0.000 1.027 187 S CB 1.958 65.114 63.200 -0.073 0.000 1.043 187 S HN 0.935 nan 8.310 nan 0.000 0.530 188 L N 1.584 122.690 121.223 -0.196 0.000 2.276 188 L HA 0.420 4.760 4.340 0.000 0.000 0.286 188 L C -1.117 175.404 176.870 -0.582 0.000 1.061 188 L CA -0.391 54.200 54.840 -0.415 0.000 0.807 188 L CB 0.470 42.210 42.059 -0.531 0.000 1.177 188 L HN 0.721 nan 8.230 nan 0.000 0.429 189 W N 2.986 123.887 121.300 -0.664 0.000 2.529 189 W HA 0.447 5.107 4.660 0.000 0.000 0.321 189 W C -0.674 175.240 176.519 -1.008 0.000 1.047 189 W CA -0.239 56.572 57.345 -0.890 0.000 1.216 189 W CB 1.096 29.689 29.460 -1.445 0.000 1.357 189 W HN 0.218 nan 8.180 nan 0.000 0.489 190 Y N 1.518 121.639 120.300 -0.299 0.000 2.387 190 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 190 Y C 0.610 176.677 175.900 0.278 0.000 1.067 190 Y CA -0.779 57.303 58.100 -0.030 0.000 1.114 190 Y CB 2.025 40.453 38.460 -0.054 0.000 1.208 190 Y HN 0.155 nan 8.280 nan 0.000 0.458 191 T N 4.297 119.182 114.554 0.553 0.000 2.856 191 T HA 0.514 4.864 4.350 0.000 0.000 0.283 191 T C -2.858 172.030 174.700 0.312 0.000 1.008 191 T CA -2.648 59.747 62.100 0.492 0.000 0.997 191 T CB 1.081 70.206 68.868 0.429 0.000 0.992 191 T HN 0.249 nan 8.240 nan 0.000 0.454 192 P HA 0.282 nan 4.420 nan 0.000 0.271 192 P C -0.584 176.828 177.300 0.187 0.000 1.218 192 P CA -0.185 63.022 63.100 0.179 0.000 0.780 192 P CB 0.325 32.111 31.700 0.143 0.000 0.901 193 I N 3.329 124.008 120.570 0.182 0.000 2.352 193 I HA 0.176 4.346 4.170 0.000 0.000 0.290 193 I C 1.947 178.164 176.117 0.167 0.000 1.036 193 I CA -0.104 61.328 61.300 0.220 0.000 1.336 193 I CB 0.772 38.931 38.000 0.265 0.000 1.407 193 I HN 0.432 nan 8.210 nan 0.000 0.497 194 R N 5.611 126.224 120.500 0.188 0.000 2.075 194 R HA 0.063 4.403 4.340 0.000 0.000 0.232 194 R C 0.767 177.130 176.300 0.106 0.000 1.126 194 R CA 1.192 57.381 56.100 0.149 0.000 0.963 194 R CB 0.345 30.753 30.300 0.179 0.000 0.858 194 R HN 0.553 nan 8.270 nan 0.000 0.435 195 R N 0.293 120.888 120.500 0.160 0.000 2.626 195 R HA 0.122 4.462 4.340 0.000 0.000 0.274 195 R C -1.505 174.861 176.300 0.109 0.000 1.031 195 R CA -0.454 55.674 56.100 0.047 0.000 0.898 195 R CB 1.843 32.058 30.300 -0.142 0.000 1.222 195 R HN 0.099 nan 8.270 nan 0.000 0.455 196 E N 4.437 124.532 120.200 -0.175 0.000 1.856 196 E HA 0.074 4.424 4.350 0.000 0.000 0.263 196 E C -0.044 176.427 176.600 -0.216 0.000 1.137 196 E CA 0.004 56.016 56.400 -0.648 0.000 1.007 196 E CB 0.277 29.308 29.700 -1.115 0.000 1.117 196 E HN 0.461 nan 8.360 nan 0.000 0.438 197 W N 1.741 122.947 121.300 -0.156 0.000 4.757 197 W HA 0.186 4.846 4.660 0.000 0.000 0.172 197 W C -0.381 176.110 176.519 -0.047 0.000 3.206 197 W CA -0.181 57.126 57.345 -0.065 0.000 1.735 197 W CB -0.368 29.052 29.460 -0.066 0.000 1.720 197 W HN 0.035 nan 8.180 nan 0.000 0.705 198 Y N 0.402 120.487 120.300 -0.358 0.000 2.418 198 Y HA 0.379 4.929 4.550 0.000 0.000 0.327 198 Y C -0.279 175.566 175.900 -0.093 0.000 1.309 198 Y CA -0.674 57.224 58.100 -0.337 0.000 1.423 198 Y CB 0.248 38.364 38.460 -0.574 0.000 1.423 198 Y HN -0.186 nan 8.280 nan 0.000 0.532 199 Y N 1.051 121.563 120.300 0.354 0.000 2.636 199 Y HA 0.126 4.676 4.550 0.000 0.000 0.341 199 Y C 0.310 176.376 175.900 0.277 0.000 1.169 199 Y CA -0.279 58.051 58.100 0.384 0.000 1.498 199 Y CB -0.098 38.619 38.460 0.428 0.000 1.362 199 Y HN 0.394 nan 8.280 nan 0.000 0.494 200 E N 3.130 123.555 120.200 0.375 0.000 2.259 200 E HA 0.479 4.829 4.350 0.000 0.000 0.281 200 E C -0.793 175.976 176.600 0.282 0.000 1.027 200 E CA -0.543 56.044 56.400 0.312 0.000 0.838 200 E CB 0.955 30.936 29.700 0.467 0.000 1.066 200 E HN 0.455 nan 8.360 nan 0.000 0.401 201 V N 1.424 121.468 119.914 0.217 0.000 3.156 201 V HA 0.643 4.763 4.120 0.000 0.000 0.311 201 V C -0.488 175.688 176.094 0.136 0.000 1.208 201 V CA -0.987 61.419 62.300 0.177 0.000 1.063 201 V CB 1.687 33.604 31.823 0.157 0.000 1.098 201 V HN 0.595 nan 8.190 nan 0.000 0.452 202 I N 1.468 122.098 120.570 0.100 0.000 2.418 202 I HA 0.492 4.662 4.170 0.000 0.000 0.287 202 I C -0.814 175.320 176.117 0.029 0.000 1.008 202 I CA -0.426 60.925 61.300 0.085 0.000 1.104 202 I CB 1.899 39.956 38.000 0.095 0.000 1.264 202 I HN 0.496 nan 8.210 nan 0.000 0.438 203 I N 6.579 127.174 120.570 0.043 0.000 2.353 203 I HA 0.132 4.302 4.170 0.000 0.000 0.293 203 I C 1.092 177.260 176.117 0.086 0.000 0.992 203 I CA -0.277 61.021 61.300 -0.005 0.000 1.268 203 I CB 1.737 39.722 38.000 -0.024 0.000 1.387 203 I HN 0.492 nan 8.210 nan 0.000 0.478 204 V N 2.865 122.799 119.914 0.033 0.000 3.643 204 V HA 0.417 4.537 4.120 0.000 0.000 0.280 204 V C 0.484 176.614 176.094 0.060 0.000 1.351 204 V CA 0.074 62.417 62.300 0.072 0.000 1.073 204 V CB -0.106 31.726 31.823 0.015 0.000 0.863 204 V HN 0.881 nan 8.190 nan 0.000 0.436 205 R N -0.494 119.975 120.500 -0.052 0.000 2.664 205 R HA 0.649 4.989 4.340 0.000 0.000 0.260 205 R C -2.526 173.592 176.300 -0.303 0.000 1.062 205 R CA -0.359 55.629 56.100 -0.187 0.000 0.902 205 R CB 2.489 32.457 30.300 -0.555 0.000 1.258 205 R HN 0.041 nan 8.270 nan 0.000 0.465 206 V N 2.717 122.386 119.914 -0.408 0.000 2.638 206 V HA 0.482 4.602 4.120 0.000 0.000 0.306 206 V C -0.805 175.193 176.094 -0.159 0.000 1.052 206 V CA -0.716 61.370 62.300 -0.357 0.000 0.885 206 V CB 1.997 33.431 31.823 -0.648 0.000 0.999 206 V HN 0.787 nan 8.190 nan 0.000 0.424 207 E N 4.339 124.500 120.200 -0.065 0.000 2.312 207 E HA 0.635 4.985 4.350 0.000 0.000 0.267 207 E C -1.484 175.106 176.600 -0.017 0.000 0.894 207 E CA -0.905 55.480 56.400 -0.026 0.000 0.773 207 E CB 2.791 32.508 29.700 0.027 0.000 1.241 207 E HN 0.365 nan 8.360 nan 0.000 0.432 208 I N 2.397 122.966 120.570 -0.002 0.000 2.420 208 I HA 0.191 4.361 4.170 0.000 0.000 0.282 208 I C 0.030 176.173 176.117 0.045 0.000 1.019 208 I CA -0.367 60.947 61.300 0.025 0.000 1.130 208 I CB 0.472 38.478 38.000 0.010 0.000 1.262 208 I HN 0.762 nan 8.210 nan 0.000 0.454 209 N N 4.707 123.450 118.700 0.072 0.000 2.725 209 N HA -0.232 4.508 4.740 0.000 0.000 0.251 209 N C 1.196 176.733 175.510 0.046 0.000 1.031 209 N CA 0.600 53.693 53.050 0.072 0.000 0.720 209 N CB -0.354 38.180 38.487 0.078 0.000 0.930 209 N HN 1.147 nan 8.380 nan 0.000 0.543 210 G N -0.173 108.650 108.800 0.037 0.000 2.220 210 G HA2 -0.400 3.560 3.960 0.000 0.000 0.269 210 G HA3 -0.400 3.560 3.960 0.000 0.000 0.269 210 G C -0.074 174.831 174.900 0.008 0.000 0.977 210 G CA 0.824 45.940 45.100 0.027 0.000 0.634 210 G HN 0.623 nan 8.290 nan 0.000 0.539 211 Q N 1.001 120.804 119.800 0.006 0.000 2.294 211 Q HA 0.426 4.766 4.340 0.000 0.000 0.257 211 Q C -0.392 175.595 176.000 -0.021 0.000 0.955 211 Q CA -0.628 55.170 55.803 -0.008 0.000 0.936 211 Q CB 0.547 29.282 28.738 -0.004 0.000 1.188 211 Q HN 0.245 nan 8.270 nan 0.000 0.420 212 D N 3.688 124.067 120.400 -0.035 0.000 2.450 212 D HA -0.081 4.559 4.640 0.000 0.000 0.247 212 D C 0.639 176.930 176.300 -0.016 0.000 1.162 212 D CA 0.012 53.985 54.000 -0.045 0.000 0.879 212 D CB 0.905 41.666 40.800 -0.064 0.000 1.163 212 D HN 0.594 nan 8.370 nan 0.000 0.472 213 L N 3.997 125.223 121.223 0.005 0.000 2.275 213 L HA 0.001 4.341 4.340 0.000 0.000 0.215 213 L C 1.466 178.375 176.870 0.065 0.000 1.119 213 L CA 1.062 55.928 54.840 0.043 0.000 0.790 213 L CB -0.818 41.292 42.059 0.086 0.000 0.919 213 L HN 0.738 nan 8.230 nan 0.000 0.443 214 K N -0.207 120.234 120.400 0.068 0.000 3.148 214 K HA -0.230 4.090 4.320 0.000 0.000 0.267 214 K C -0.211 176.392 176.600 0.006 0.000 0.996 214 K CA 0.431 56.735 56.287 0.028 0.000 0.737 214 K CB -0.923 31.573 32.500 -0.006 0.000 1.308 214 K HN 0.313 nan 8.250 nan 0.000 0.470 215 M N 0.173 119.781 119.600 0.013 0.000 2.654 215 M HA 0.166 4.646 4.480 0.000 0.000 0.310 215 M C 0.243 176.367 176.300 -0.293 0.000 1.211 215 M CA -0.886 54.321 55.300 -0.156 0.000 0.947 215 M CB 0.857 33.325 32.600 -0.221 0.000 1.647 215 M HN 0.055 nan 8.290 nan 0.000 0.481 216 D N 0.986 121.221 120.400 -0.276 0.000 2.450 216 D HA -0.011 4.629 4.640 0.000 0.000 0.247 216 D C 1.105 177.147 176.300 -0.430 0.000 1.162 216 D CA -0.265 53.587 54.000 -0.248 0.000 0.879 216 D CB 0.971 41.664 40.800 -0.178 0.000 1.163 216 D HN 0.788 nan 8.370 nan 0.000 0.472 217 c N 4.388 122.796 118.600 -0.320 0.000 2.409 217 c HA -0.017 4.553 4.570 0.000 0.000 0.288 217 c C 2.005 175.971 174.090 -0.207 0.000 1.395 217 c CA -0.088 56.048 56.329 -0.322 0.000 1.792 217 c CB -0.514 41.987 42.510 -0.015 0.000 1.847 217 c HN 0.555 nan 8.230 nan 0.000 0.534 218 K N 0.974 121.294 120.400 -0.133 0.000 2.147 218 K HA -0.090 4.230 4.320 0.000 0.000 0.205 218 K C 2.076 178.666 176.600 -0.017 0.000 1.049 218 K CA 1.267 57.553 56.287 -0.002 0.000 0.936 218 K CB -0.315 32.207 32.500 0.037 0.000 0.722 218 K HN 0.610 nan 8.250 nan 0.000 0.446 219 E N 0.196 120.285 120.200 -0.184 0.000 2.153 219 E HA -0.171 4.179 4.350 0.000 0.000 0.194 219 E C 1.949 178.560 176.600 0.019 0.000 0.988 219 E CA 1.149 57.468 56.400 -0.134 0.000 0.811 219 E CB -0.317 29.235 29.700 -0.247 0.000 0.746 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 Y N 0.629 120.961 120.300 0.053 0.000 2.421 220 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 220 Y C 1.434 177.363 175.900 0.048 0.000 1.136 220 Y CA 0.330 58.453 58.100 0.038 0.000 1.255 220 Y CB 0.182 38.648 38.460 0.010 0.000 0.991 220 Y HN 0.025 nan 8.280 nan 0.000 0.552 221 N N -0.911 117.914 118.700 0.208 0.000 2.351 221 N HA -0.038 4.702 4.740 0.000 0.000 0.254 221 N C -0.811 174.785 175.510 0.144 0.000 1.241 221 N CA -0.160 52.988 53.050 0.163 0.000 0.883 221 N CB 0.158 38.754 38.487 0.182 0.000 1.202 221 N HN 0.168 nan 8.380 nan 0.000 0.512 222 Y N 2.856 123.118 120.300 -0.062 0.000 2.697 222 Y HA 0.050 4.600 4.550 0.000 0.000 0.349 222 Y C 0.906 176.614 175.900 -0.319 0.000 1.120 222 Y CA 0.429 58.363 58.100 -0.276 0.000 1.468 222 Y CB -0.347 37.972 38.460 -0.235 0.000 1.182 222 Y HN 0.275 nan 8.280 nan 0.000 0.525 223 D N 2.006 122.036 120.400 -0.616 0.000 3.196 223 D HA -0.184 4.456 4.640 0.000 0.000 0.237 223 D C -1.017 175.288 176.300 0.009 0.000 0.807 223 D CA 1.824 55.553 54.000 -0.453 0.000 2.019 223 D CB -1.134 39.352 40.800 -0.525 0.000 1.261 223 D HN 0.721 nan 8.370 nan 0.000 0.608 224 K N -1.224 119.159 120.400 -0.028 0.000 2.711 224 K HA 0.698 5.018 4.320 0.000 0.000 0.294 224 K C -1.743 174.857 176.600 -0.000 0.000 1.037 224 K CA -0.843 55.490 56.287 0.077 0.000 0.858 224 K CB 1.417 33.971 32.500 0.090 0.000 1.521 224 K HN 0.063 nan 8.250 nan 0.000 0.386 225 S N 0.902 116.627 115.700 0.042 0.000 2.594 225 S HA 0.664 5.135 4.470 0.000 0.000 0.296 225 S C -0.609 174.006 174.600 0.025 0.000 1.124 225 S CA -0.841 57.371 58.200 0.020 0.000 1.011 225 S CB 0.568 63.804 63.200 0.060 0.000 1.016 225 S HN 0.571 nan 8.310 nan 0.000 0.485 226 I N -0.620 119.943 120.570 -0.012 0.000 3.042 226 I HA 0.797 4.967 4.170 0.000 0.000 0.310 226 I C -1.270 174.918 176.117 0.119 0.000 1.117 226 I CA -1.281 60.048 61.300 0.049 0.000 1.003 226 I CB 1.816 39.764 38.000 -0.087 0.000 1.228 226 I HN 0.249 nan 8.210 nan 0.000 0.443 227 V N 2.449 122.502 119.914 0.231 0.000 2.370 227 V HA 0.408 4.528 4.120 0.000 0.000 0.279 227 V C -0.968 175.295 176.094 0.282 0.000 1.029 227 V CA 0.098 62.550 62.300 0.255 0.000 0.870 227 V CB 1.032 33.022 31.823 0.279 0.000 0.984 227 V HN 0.760 nan 8.190 nan 0.000 0.451 228 D N 2.679 123.198 120.400 0.199 0.000 2.402 228 D HA 0.238 4.878 4.640 0.000 0.000 0.252 228 D C 1.014 177.389 176.300 0.126 0.000 1.294 228 D CA -0.073 54.025 54.000 0.164 0.000 0.948 228 D CB 1.919 42.789 40.800 0.117 0.000 1.202 228 D HN 0.460 nan 8.370 nan 0.000 0.561 229 S N 1.403 117.167 115.700 0.107 0.000 2.474 229 S HA -0.004 4.466 4.470 0.000 0.000 0.235 229 S C 1.773 176.411 174.600 0.062 0.000 0.997 229 S CA 0.633 58.880 58.200 0.077 0.000 0.949 229 S CB 0.042 63.256 63.200 0.024 0.000 0.766 229 S HN 0.414 nan 8.310 nan 0.000 0.517 230 G N 0.384 109.204 108.800 0.034 0.000 3.181 230 G HA2 0.322 4.282 3.960 0.000 0.000 0.219 230 G HA3 0.322 4.282 3.960 0.000 0.000 0.219 230 G C -0.021 174.887 174.900 0.012 0.000 1.182 230 G CA -0.125 44.969 45.100 -0.010 0.000 0.791 230 G HN 0.457 nan 8.290 nan 0.000 0.537 231 T N -0.036 114.546 114.554 0.046 0.000 2.807 231 T HA 0.355 4.705 4.350 0.000 0.000 0.279 231 T C 1.308 176.040 174.700 0.055 0.000 0.993 231 T CA -0.375 61.750 62.100 0.041 0.000 0.970 231 T CB 1.989 70.880 68.868 0.038 0.000 0.950 231 T HN -0.026 nan 8.240 nan 0.000 0.441 232 T N 3.310 117.890 114.554 0.043 0.000 2.668 232 T HA -0.030 4.320 4.350 0.000 0.000 0.262 232 T C 1.132 175.860 174.700 0.047 0.000 1.045 232 T CA 1.077 63.209 62.100 0.053 0.000 1.152 232 T CB -0.097 68.791 68.868 0.034 0.000 0.864 232 T HN 0.425 nan 8.240 nan 0.000 0.419 233 N N 0.822 119.532 118.700 0.016 0.000 2.413 233 N HA 0.304 5.044 4.740 0.000 0.000 0.266 233 N C -0.692 174.818 175.510 0.000 0.000 1.238 233 N CA -0.539 52.506 53.050 -0.008 0.000 0.972 233 N CB 0.269 38.725 38.487 -0.052 0.000 1.210 233 N HN 0.157 nan 8.380 nan 0.000 0.547 234 L N 1.340 122.551 121.223 -0.019 0.000 2.260 234 L HA 0.322 4.662 4.340 0.000 0.000 0.289 234 L C -0.328 176.523 176.870 -0.031 0.000 1.057 234 L CA -0.318 54.517 54.840 -0.008 0.000 0.811 234 L CB 0.121 42.169 42.059 -0.018 0.000 1.184 234 L HN 0.329 nan 8.230 nan 0.000 0.429 235 R N 5.980 126.465 120.500 -0.024 0.000 2.514 235 R HA 0.679 5.019 4.340 0.000 0.000 0.301 235 R C -1.258 175.036 176.300 -0.010 0.000 0.962 235 R CA -0.775 55.300 56.100 -0.042 0.000 0.882 235 R CB 2.092 32.353 30.300 -0.064 0.000 1.143 235 R HN 0.586 nan 8.270 nan 0.000 0.452 236 L N 3.231 124.467 121.223 0.021 0.000 2.370 236 L HA 0.508 4.848 4.340 0.000 0.000 0.266 236 L C -2.374 174.545 176.870 0.082 0.000 1.002 236 L CA -2.703 52.187 54.840 0.082 0.000 0.818 236 L CB 2.316 44.482 42.059 0.179 0.000 1.325 236 L HN 0.270 nan 8.230 nan 0.000 0.418 237 P HA -0.031 nan 4.420 nan 0.000 0.266 237 P C 0.303 177.696 177.300 0.154 0.000 1.193 237 P CA -0.070 63.083 63.100 0.088 0.000 0.770 237 P CB 0.666 32.450 31.700 0.140 0.000 0.836 238 K N 3.427 123.906 120.400 0.131 0.000 2.049 238 K HA -0.305 4.015 4.320 0.000 0.000 0.219 238 K C 1.590 178.313 176.600 0.205 0.000 1.056 238 K CA 2.182 58.570 56.287 0.169 0.000 0.946 238 K CB -0.245 32.329 32.500 0.123 0.000 0.723 238 K HN 0.256 nan 8.250 nan 0.000 0.453 239 K N -0.054 120.436 120.400 0.151 0.000 2.032 239 K HA -0.144 4.176 4.320 0.000 0.000 0.209 239 K C 2.066 178.737 176.600 0.118 0.000 1.048 239 K CA 1.787 58.137 56.287 0.105 0.000 0.927 239 K CB -0.081 32.449 32.500 0.050 0.000 0.712 239 K HN 0.063 nan 8.250 nan 0.000 0.441 240 V N 0.835 120.846 119.914 0.161 0.000 2.358 240 V HA -0.233 3.887 4.120 0.000 0.000 0.246 240 V C 1.946 178.131 176.094 0.151 0.000 1.047 240 V CA 1.666 64.077 62.300 0.185 0.000 1.035 240 V CB -0.546 31.434 31.823 0.260 0.000 0.658 240 V HN 0.254 nan 8.190 nan 0.000 0.452 241 F N 1.412 121.401 119.950 0.064 0.000 2.095 241 F HA -0.165 4.362 4.527 0.000 0.000 0.298 241 F C 2.465 178.298 175.800 0.055 0.000 1.104 241 F CA 1.911 59.944 58.000 0.056 0.000 1.232 241 F CB -0.213 38.821 39.000 0.056 0.000 0.987 241 F HN 0.107 nan 8.300 nan 0.000 0.475 242 E N 0.664 120.856 120.200 -0.014 0.000 2.077 242 E HA -0.176 4.174 4.350 0.000 0.000 0.193 242 E C 2.435 178.932 176.600 -0.172 0.000 0.989 242 E CA 1.258 57.582 56.400 -0.126 0.000 0.800 242 E CB -0.969 28.747 29.700 0.028 0.000 0.746 242 E HN 0.500 nan 8.360 nan 0.000 0.452 243 A N 1.345 124.114 122.820 -0.084 0.000 1.898 243 A HA -0.035 4.285 4.320 0.000 0.000 0.216 243 A C 2.408 179.923 177.584 -0.116 0.000 1.181 243 A CA 1.939 53.932 52.037 -0.074 0.000 0.620 243 A CB -0.533 18.463 19.000 -0.007 0.000 0.819 243 A HN 0.260 nan 8.150 nan 0.000 0.442 244 A N -0.494 122.248 122.820 -0.130 0.000 1.877 244 A HA -0.021 4.299 4.320 0.000 0.000 0.216 244 A C 2.213 179.669 177.584 -0.215 0.000 1.186 244 A CA 1.834 53.788 52.037 -0.138 0.000 0.620 244 A CB -0.979 17.959 19.000 -0.103 0.000 0.822 244 A HN 0.398 nan 8.150 nan 0.000 0.443 245 V N 0.294 119.979 119.914 -0.382 0.000 2.407 245 V HA -0.259 3.861 4.120 0.000 0.000 0.248 245 V C 2.525 178.340 176.094 -0.465 0.000 1.055 245 V CA 2.345 64.371 62.300 -0.456 0.000 1.049 245 V CB -0.664 30.783 31.823 -0.627 0.000 0.662 245 V HN 0.697 nan 8.190 nan 0.000 0.455 246 K N -0.058 120.140 120.400 -0.336 0.000 2.026 246 K HA -0.211 4.109 4.320 0.000 0.000 0.208 246 K C 2.486 178.954 176.600 -0.221 0.000 1.048 246 K CA 1.857 57.984 56.287 -0.266 0.000 0.929 246 K CB -0.314 32.083 32.500 -0.172 0.000 0.713 246 K HN 0.389 nan 8.250 nan 0.000 0.439 247 S N 0.341 115.940 115.700 -0.168 0.000 2.383 247 S HA -0.052 4.418 4.470 0.000 0.000 0.227 247 S C 1.872 176.416 174.600 -0.094 0.000 1.026 247 S CA 1.009 59.145 58.200 -0.107 0.000 0.981 247 S CB -0.210 62.948 63.200 -0.069 0.000 0.818 247 S HN 0.345 nan 8.310 nan 0.000 0.472 248 I N 0.980 121.476 120.570 -0.123 0.000 2.315 248 I HA -0.143 4.027 4.170 0.000 0.000 0.248 248 I C 2.517 178.578 176.117 -0.092 0.000 1.117 248 I CA 1.060 62.347 61.300 -0.022 0.000 1.404 248 I CB -0.231 37.805 38.000 0.060 0.000 1.071 248 I HN 0.237 nan 8.210 nan 0.000 0.419 249 K N 0.981 121.136 120.400 -0.408 0.000 2.026 249 K HA -0.140 4.180 4.320 0.000 0.000 0.208 249 K C 2.314 178.846 176.600 -0.114 0.000 1.048 249 K CA 1.538 57.587 56.287 -0.396 0.000 0.929 249 K CB -0.281 31.859 32.500 -0.599 0.000 0.713 249 K HN 0.294 nan 8.250 nan 0.000 0.439 250 A N 1.512 124.260 122.820 -0.120 0.000 1.902 250 A HA -0.142 4.178 4.320 0.000 0.000 0.217 250 A C 2.353 179.923 177.584 -0.022 0.000 1.181 250 A CA 1.945 53.944 52.037 -0.063 0.000 0.623 250 A CB -0.691 18.270 19.000 -0.065 0.000 0.818 250 A HN 0.352 nan 8.150 nan 0.000 0.443 251 A N -0.101 122.720 122.820 0.001 0.000 2.015 251 A HA 0.021 4.341 4.320 0.000 0.000 0.219 251 A C 2.103 179.702 177.584 0.026 0.000 1.163 251 A CA 1.911 53.967 52.037 0.031 0.000 0.646 251 A CB -0.562 18.484 19.000 0.077 0.000 0.806 251 A HN 1.055 nan 8.150 nan 0.000 0.448 252 S N -0.421 115.304 115.700 0.043 0.000 2.575 252 S HA 0.108 4.578 4.470 0.000 0.000 0.237 252 S C 1.198 175.816 174.600 0.029 0.000 0.975 252 S CA 0.533 58.728 58.200 -0.008 0.000 0.960 252 S CB -0.398 62.778 63.200 -0.039 0.000 0.822 252 S HN 0.702 nan 8.310 nan 0.000 0.472 253 S N 1.523 117.229 115.700 0.009 0.000 2.584 253 S HA -0.125 4.345 4.470 0.000 0.000 0.240 253 S C 1.743 176.306 174.600 -0.062 0.000 0.975 253 S CA 1.015 59.204 58.200 -0.019 0.000 0.949 253 S CB -1.352 61.834 63.200 -0.024 0.000 0.761 253 S HN 0.748 nan 8.310 nan 0.000 0.536 254 T N -1.254 113.260 114.554 -0.067 0.000 3.072 254 T HA 0.148 4.498 4.350 0.000 0.000 0.266 254 T C 0.349 174.980 174.700 -0.114 0.000 1.127 254 T CA 0.359 62.413 62.100 -0.076 0.000 1.107 254 T CB -0.287 68.545 68.868 -0.061 0.000 0.910 254 T HN 0.556 nan 8.240 nan 0.000 0.513 255 E N 0.547 120.638 120.200 -0.182 0.000 2.256 255 E HA 0.418 4.768 4.350 0.000 0.000 0.268 255 E C -0.975 175.225 176.600 -0.666 0.000 0.877 255 E CA -1.009 55.173 56.400 -0.364 0.000 0.757 255 E CB 1.418 30.948 29.700 -0.282 0.000 1.183 255 E HN 0.012 nan 8.360 nan 0.000 0.418 256 K N 2.482 122.494 120.400 -0.647 0.000 2.159 256 K HA 0.508 4.828 4.320 0.000 0.000 0.266 256 K C -0.796 175.351 176.600 -0.754 0.000 0.975 256 K CA -0.398 55.579 56.287 -0.517 0.000 0.865 256 K CB 0.834 33.211 32.500 -0.205 0.000 1.087 256 K HN 0.352 nan 8.250 nan 0.000 0.446 257 F N 2.542 122.558 119.950 0.109 0.000 2.532 257 F HA 0.352 4.879 4.527 0.000 0.000 0.321 257 F C -1.646 174.210 175.800 0.093 0.000 1.089 257 F CA -2.179 55.788 58.000 -0.055 0.000 0.926 257 F CB 1.376 40.135 39.000 -0.401 0.000 1.168 257 F HN 0.347 nan 8.300 nan 0.000 0.459 258 P HA -0.002 nan 4.420 nan 0.000 0.268 258 P C -0.056 177.430 177.300 0.310 0.000 1.208 258 P CA 0.015 63.233 63.100 0.196 0.000 0.777 258 P CB 1.058 32.828 31.700 0.117 0.000 0.875 259 D N 1.888 122.468 120.400 0.301 0.000 2.221 259 D HA -0.109 4.531 4.640 0.000 0.000 0.204 259 D C 2.139 178.619 176.300 0.300 0.000 0.982 259 D CA 1.714 55.928 54.000 0.357 0.000 0.857 259 D CB -0.677 40.265 40.800 0.237 0.000 0.934 259 D HN 0.631 nan 8.370 nan 0.000 0.475 260 G N 0.130 109.059 108.800 0.214 0.000 2.432 260 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 260 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 260 G C 1.427 176.430 174.900 0.172 0.000 1.135 260 G CA 0.246 45.449 45.100 0.171 0.000 0.767 260 G HN 0.257 nan 8.290 nan 0.000 0.550 261 F N 0.543 120.477 119.950 -0.027 0.000 2.075 261 F HA -0.015 4.512 4.527 0.000 0.000 0.297 261 F C 2.306 178.009 175.800 -0.162 0.000 1.113 261 F CA 1.258 59.138 58.000 -0.199 0.000 1.218 261 F CB -0.449 38.259 39.000 -0.486 0.000 0.984 261 F HN 0.225 nan 8.300 nan 0.000 0.472 262 W N 0.470 121.751 121.300 -0.032 0.000 2.421 262 W HA -0.066 4.594 4.660 0.000 0.000 0.270 262 W C 1.786 178.421 176.519 0.193 0.000 1.233 262 W CA 0.466 57.702 57.345 -0.182 0.000 1.226 262 W CB -0.454 28.975 29.460 -0.052 0.000 1.121 262 W HN 0.019 nan 8.180 nan 0.000 0.579 263 L N 0.280 121.716 121.223 0.355 0.000 2.607 263 L HA 0.301 4.641 4.340 0.000 0.000 0.228 263 L C 1.717 178.701 176.870 0.190 0.000 1.123 263 L CA 0.503 55.532 54.840 0.315 0.000 0.890 263 L CB -0.720 41.482 42.059 0.239 0.000 1.103 263 L HN 0.211 nan 8.230 nan 0.000 0.468 264 G N 0.467 109.355 108.800 0.147 0.000 2.160 264 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 264 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 264 G C 0.682 175.620 174.900 0.063 0.000 1.008 264 G CA 0.428 45.573 45.100 0.076 0.000 0.724 264 G HN 0.505 nan 8.290 nan 0.000 0.514 265 E N -0.555 119.693 120.200 0.079 0.000 2.452 265 E HA 0.054 4.404 4.350 0.000 0.000 0.197 265 E C 1.230 177.874 176.600 0.073 0.000 1.022 265 E CA 1.072 57.516 56.400 0.072 0.000 0.890 265 E CB 0.351 30.099 29.700 0.080 0.000 0.918 265 E HN 0.930 nan 8.360 nan 0.000 0.496 266 Q N 0.621 120.476 119.800 0.092 0.000 2.511 266 Q HA 0.440 4.780 4.340 0.000 0.000 0.289 266 Q C -1.171 174.918 176.000 0.148 0.000 1.021 266 Q CA -0.962 54.898 55.803 0.096 0.000 0.785 266 Q CB 1.363 30.152 28.738 0.086 0.000 1.472 266 Q HN -0.059 nan 8.270 nan 0.000 0.411 267 L N -0.587 120.702 121.223 0.111 0.000 2.400 267 L HA 0.852 5.192 4.340 0.000 0.000 0.264 267 L C -0.384 176.500 176.870 0.023 0.000 1.061 267 L CA -0.969 53.955 54.840 0.140 0.000 0.799 267 L CB 0.837 42.942 42.059 0.077 0.000 1.240 267 L HN 0.459 nan 8.230 nan 0.000 0.461 268 V N -0.727 119.136 119.914 -0.084 0.000 2.680 268 V HA 0.629 4.749 4.120 0.000 0.000 0.309 268 V C -0.579 175.245 176.094 -0.450 0.000 1.052 268 V CA -0.312 61.708 62.300 -0.468 0.000 0.908 268 V CB 1.769 32.980 31.823 -1.021 0.000 1.001 268 V HN 0.995 nan 8.190 nan 0.000 0.431 269 c N 3.585 121.848 118.600 -0.562 0.000 2.634 269 c HA 0.731 5.301 4.570 0.000 0.000 0.313 269 c C -0.868 172.946 174.090 -0.459 0.000 1.198 269 c CA -0.947 55.184 56.329 -0.330 0.000 1.605 269 c CB 1.720 44.137 42.510 -0.156 0.000 2.196 269 c HN 0.877 nan 8.230 nan 0.000 0.486 270 W N 0.559 121.889 121.300 0.050 0.000 2.962 270 W HA 0.394 5.054 4.660 0.000 0.000 0.341 270 W C -0.451 176.083 176.519 0.025 0.000 1.155 270 W CA -0.533 56.830 57.345 0.030 0.000 1.165 270 W CB 1.051 30.520 29.460 0.015 0.000 1.435 270 W HN 0.651 nan 8.180 nan 0.000 0.546 271 Q N 1.094 121.042 119.800 0.246 0.000 2.315 271 Q HA 0.233 4.573 4.340 0.000 0.000 0.289 271 Q C 0.481 176.570 176.000 0.147 0.000 1.044 271 Q CA 0.148 56.037 55.803 0.144 0.000 0.920 271 Q CB 0.741 29.543 28.738 0.107 0.000 1.214 271 Q HN 0.410 nan 8.270 nan 0.000 0.392 272 A N 2.112 124.994 122.820 0.104 0.000 2.598 272 A HA 0.229 4.550 4.320 0.000 0.000 0.239 272 A C 1.334 178.971 177.584 0.089 0.000 1.032 272 A CA 0.864 52.958 52.037 0.094 0.000 0.760 272 A CB -0.653 18.380 19.000 0.054 0.000 0.946 272 A HN 1.094 nan 8.150 nan 0.000 0.512 273 G N 1.475 110.338 108.800 0.106 0.000 2.212 273 G HA2 -0.285 3.675 3.960 0.000 0.000 0.266 273 G HA3 -0.285 3.675 3.960 0.000 0.000 0.266 273 G C 0.965 175.904 174.900 0.065 0.000 0.978 273 G CA 1.382 46.538 45.100 0.092 0.000 0.632 273 G HN 2.252 nan 8.290 nan 0.000 0.537 274 T N -1.074 113.507 114.554 0.045 0.000 3.145 274 T HA 0.408 4.758 4.350 0.000 0.000 0.255 274 T C 0.907 175.454 174.700 -0.255 0.000 1.039 274 T CA 0.974 63.056 62.100 -0.030 0.000 0.928 274 T CB 0.099 68.987 68.868 0.033 0.000 1.029 274 T HN 0.409 nan 8.240 nan 0.000 0.554 275 T N 5.923 120.248 114.554 -0.382 0.000 2.866 275 T HA 0.148 4.498 4.350 0.000 0.000 0.293 275 T C -2.145 171.901 174.700 -1.090 0.000 1.005 275 T CA -0.515 60.931 62.100 -1.090 0.000 1.162 275 T CB 0.642 68.724 68.868 -1.311 0.000 0.968 275 T HN 0.275 nan 8.240 nan 0.000 0.530 276 P HA 0.142 nan 4.420 nan 0.000 0.225 276 P C 0.214 177.351 177.300 -0.272 0.000 1.813 276 P CA -0.441 62.352 63.100 -0.512 0.000 1.013 276 P CB -0.253 31.215 31.700 -0.387 0.000 1.961 277 W N 2.336 123.573 121.300 -0.106 0.000 2.305 277 W HA -0.292 4.368 4.660 0.000 0.000 0.308 277 W C 2.157 178.744 176.519 0.113 0.000 1.226 277 W CA 1.656 59.003 57.345 0.003 0.000 1.253 277 W CB -1.524 27.914 29.460 -0.037 0.000 1.146 277 W HN 0.301 nan 8.180 nan 0.000 0.507 278 N N 1.650 120.515 118.700 0.275 0.000 2.348 278 N HA -0.219 4.521 4.740 0.000 0.000 0.185 278 N C 1.427 177.005 175.510 0.114 0.000 1.019 278 N CA 2.079 55.230 53.050 0.169 0.000 0.880 278 N CB -1.071 37.452 38.487 0.060 0.000 0.965 278 N HN 0.445 nan 8.380 nan 0.000 0.437 279 I N -4.072 116.532 120.570 0.056 0.000 3.059 279 I HA 0.201 4.371 4.170 0.000 0.000 0.270 279 I C -0.346 175.738 176.117 -0.055 0.000 1.238 279 I CA -0.096 61.171 61.300 -0.056 0.000 1.478 279 I CB -0.260 37.628 38.000 -0.187 0.000 1.097 279 I HN -0.158 nan 8.210 nan 0.000 0.455 280 F N 3.898 123.954 119.950 0.177 0.000 2.384 280 F HA 0.493 5.020 4.527 0.000 0.000 0.338 280 F C -1.925 174.043 175.800 0.279 0.000 1.103 280 F CA -2.571 55.597 58.000 0.281 0.000 1.157 280 F CB 0.313 39.488 39.000 0.291 0.000 1.167 280 F HN -0.109 nan 8.300 nan 0.000 0.529 281 P HA 0.222 nan 4.420 nan 0.000 0.279 281 P C -0.779 176.775 177.300 0.422 0.000 1.252 281 P CA -0.308 63.006 63.100 0.358 0.000 0.811 281 P CB 1.616 33.471 31.700 0.259 0.000 1.035 282 V N -0.276 119.807 119.914 0.281 0.000 3.083 282 V HA 0.508 4.628 4.120 0.000 0.000 0.306 282 V C 0.170 176.396 176.094 0.220 0.000 1.077 282 V CA -0.552 61.908 62.300 0.266 0.000 1.073 282 V CB 0.327 32.249 31.823 0.164 0.000 1.081 282 V HN 0.317 nan 8.190 nan 0.000 0.474 283 I N 1.839 122.526 120.570 0.194 0.000 2.466 283 I HA 0.478 4.648 4.170 0.000 0.000 0.289 283 I C -0.282 175.850 176.117 0.025 0.000 1.026 283 I CA -0.204 61.147 61.300 0.084 0.000 1.078 283 I CB 2.130 40.158 38.000 0.047 0.000 1.249 283 I HN 0.691 nan 8.210 nan 0.000 0.429 284 S N 6.840 122.515 115.700 -0.041 0.000 2.473 284 S HA 0.669 5.139 4.470 0.000 0.000 0.307 284 S C -0.521 173.971 174.600 -0.180 0.000 1.094 284 S CA -0.620 57.496 58.200 -0.140 0.000 1.070 284 S CB 1.506 64.601 63.200 -0.175 0.000 1.019 284 S HN 0.347 nan 8.310 nan 0.000 0.480 285 L N 3.458 124.506 121.223 -0.291 0.000 2.333 285 L HA 0.526 4.866 4.340 0.000 0.000 0.280 285 L C -1.333 175.286 176.870 -0.420 0.000 1.004 285 L CA -0.818 53.844 54.840 -0.296 0.000 0.820 285 L CB 0.919 42.789 42.059 -0.315 0.000 1.247 285 L HN 0.600 nan 8.230 nan 0.000 0.416 286 Y N 3.598 123.637 120.300 -0.434 0.000 2.323 286 Y HA 0.571 5.121 4.550 0.000 0.000 0.331 286 Y C 0.057 175.659 175.900 -0.496 0.000 1.092 286 Y CA -0.414 57.397 58.100 -0.481 0.000 1.150 286 Y CB 1.328 39.551 38.460 -0.395 0.000 1.200 286 Y HN 0.341 nan 8.280 nan 0.000 0.472 287 L N 3.811 124.668 121.223 -0.609 0.000 2.354 287 L HA 0.491 4.831 4.340 0.000 0.000 0.269 287 L C -0.104 176.557 176.870 -0.347 0.000 1.005 287 L CA -1.132 53.375 54.840 -0.554 0.000 0.819 287 L CB 1.985 43.521 42.059 -0.872 0.000 1.311 287 L HN 0.608 nan 8.230 nan 0.000 0.423 288 M N 1.370 120.915 119.600 -0.091 0.000 2.251 288 M HA 0.211 4.691 4.480 0.000 0.000 0.343 288 M C 0.426 176.841 176.300 0.192 0.000 1.245 288 M CA 0.397 55.733 55.300 0.058 0.000 1.061 288 M CB 0.692 33.343 32.600 0.086 0.000 1.723 288 M HN 0.720 nan 8.290 nan 0.000 0.449 289 G N 3.091 112.059 108.800 0.279 0.000 2.535 289 G HA2 0.242 4.202 3.960 0.000 0.000 0.303 289 G HA3 0.242 4.202 3.960 0.000 0.000 0.303 289 G C 0.032 175.105 174.900 0.289 0.000 1.237 289 G CA -0.439 44.920 45.100 0.431 0.000 0.986 289 G HN 0.894 nan 8.290 nan 0.000 0.494 290 E N -1.453 118.905 120.200 0.264 0.000 2.299 290 E HA 0.018 4.368 4.350 0.000 0.000 0.193 290 E C 0.433 177.106 176.600 0.122 0.000 0.998 290 E CA 0.180 56.678 56.400 0.162 0.000 0.851 290 E CB 0.387 30.154 29.700 0.113 0.000 0.795 290 E HN 0.074 nan 8.360 nan 0.000 0.492 291 V N 2.106 122.107 119.914 0.144 0.000 2.509 291 V HA 0.057 4.177 4.120 0.000 0.000 0.284 291 V C 0.407 176.568 176.094 0.111 0.000 1.047 291 V CA -0.388 61.979 62.300 0.110 0.000 0.952 291 V CB 1.612 33.502 31.823 0.112 0.000 0.988 291 V HN 0.059 nan 8.190 nan 0.000 0.469 292 T N 5.474 120.076 114.554 0.081 0.000 2.905 292 T HA 0.004 4.354 4.350 0.000 0.000 0.299 292 T C 0.906 175.654 174.700 0.080 0.000 1.024 292 T CA 0.412 62.556 62.100 0.073 0.000 1.151 292 T CB -0.297 68.603 68.868 0.053 0.000 0.987 292 T HN 0.847 nan 8.240 nan 0.000 0.535 293 N N 1.097 119.845 118.700 0.080 0.000 2.741 293 N HA -0.168 4.572 4.740 0.000 0.000 0.250 293 N C -0.184 175.390 175.510 0.107 0.000 1.115 293 N CA 0.934 54.033 53.050 0.080 0.000 0.724 293 N CB -0.820 37.705 38.487 0.063 0.000 1.090 293 N HN 0.849 nan 8.380 nan 0.000 0.558 294 Q N 0.251 120.134 119.800 0.138 0.000 2.375 294 Q HA 0.640 4.980 4.340 0.000 0.000 0.271 294 Q C -0.711 175.426 176.000 0.228 0.000 1.074 294 Q CA -0.540 55.374 55.803 0.185 0.000 0.808 294 Q CB 1.665 30.523 28.738 0.199 0.000 1.327 294 Q HN 0.286 nan 8.270 nan 0.000 0.441 295 S N 2.056 117.919 115.700 0.272 0.000 2.685 295 S HA 0.868 5.338 4.470 0.000 0.000 0.282 295 S C -1.002 173.811 174.600 0.356 0.000 1.159 295 S CA -0.735 57.627 58.200 0.270 0.000 0.833 295 S CB 1.155 64.466 63.200 0.184 0.000 1.151 295 S HN 0.637 nan 8.310 nan 0.000 0.485 296 F N -1.143 118.846 119.950 0.064 0.000 2.664 296 F HA 0.905 5.432 4.527 0.000 0.000 0.317 296 F C -0.698 174.927 175.800 -0.293 0.000 1.108 296 F CA -1.290 56.590 58.000 -0.199 0.000 0.957 296 F CB 1.355 39.961 39.000 -0.656 0.000 1.365 296 F HN 0.977 nan 8.300 nan 0.000 0.475 297 R N 1.824 122.097 120.500 -0.379 0.000 2.795 297 R HA 0.849 5.189 4.340 0.000 0.000 0.275 297 R C -1.583 174.415 176.300 -0.504 0.000 0.981 297 R CA -0.966 54.652 56.100 -0.802 0.000 0.917 297 R CB 2.504 31.920 30.300 -1.473 0.000 1.202 297 R HN 0.995 nan 8.270 nan 0.000 0.469 298 I N -0.874 119.347 120.570 -0.582 0.000 2.474 298 I HA 0.569 4.739 4.170 0.000 0.000 0.294 298 I C -1.089 174.877 176.117 -0.253 0.000 1.005 298 I CA -0.754 60.250 61.300 -0.494 0.000 1.113 298 I CB 2.617 39.995 38.000 -1.037 0.000 1.289 298 I HN 0.535 nan 8.210 nan 0.000 0.436 299 T N 7.162 121.732 114.554 0.026 0.000 2.812 299 T HA 0.635 4.985 4.350 0.000 0.000 0.282 299 T C -0.162 174.674 174.700 0.226 0.000 0.990 299 T CA -0.457 61.690 62.100 0.077 0.000 0.960 299 T CB 1.530 70.410 68.868 0.021 0.000 0.948 299 T HN 0.657 nan 8.240 nan 0.000 0.438 300 I N 0.708 121.396 120.570 0.197 0.000 2.797 300 I HA 0.740 4.910 4.170 0.000 0.000 0.307 300 I C -0.990 175.232 176.117 0.175 0.000 1.033 300 I CA -1.398 60.005 61.300 0.172 0.000 1.071 300 I CB 1.374 39.509 38.000 0.225 0.000 1.255 300 I HN 0.423 nan 8.210 nan 0.000 0.445 301 L N 2.623 123.899 121.223 0.088 0.000 2.331 301 L HA 0.537 4.877 4.340 0.000 0.000 0.268 301 L C -1.579 175.174 176.870 -0.196 0.000 1.015 301 L CA -1.746 53.113 54.840 0.031 0.000 0.807 301 L CB 1.328 43.366 42.059 -0.036 0.000 1.293 301 L HN 0.425 nan 8.230 nan 0.000 0.451 302 P HA -0.139 nan 4.420 nan 0.000 0.222 302 P C 0.904 177.905 177.300 -0.497 0.000 1.147 302 P CA 1.055 63.528 63.100 -1.045 0.000 0.790 302 P CB 0.297 31.737 31.700 -0.432 0.000 0.780 303 Q N -0.513 119.017 119.800 -0.450 0.000 2.364 303 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 303 Q C 2.167 178.037 176.000 -0.217 0.000 0.977 303 Q CA 1.478 56.948 55.803 -0.555 0.000 0.885 303 Q CB -0.420 27.886 28.738 -0.720 0.000 0.941 303 Q HN 0.294 nan 8.270 nan 0.000 0.464 304 Q N -1.698 118.008 119.800 -0.158 0.000 2.178 304 Q HA -0.028 4.312 4.340 0.000 0.000 0.195 304 Q C 1.325 177.363 176.000 0.065 0.000 0.960 304 Q CA 1.009 56.801 55.803 -0.018 0.000 0.843 304 Q CB -0.073 28.688 28.738 0.037 0.000 0.927 304 Q HN 0.676 nan 8.270 nan 0.000 0.487 305 Y N -1.164 119.167 120.300 0.052 0.000 2.529 305 Y HA 0.361 4.912 4.550 0.000 0.000 0.290 305 Y C -0.202 175.725 175.900 0.044 0.000 1.177 305 Y CA -0.166 57.947 58.100 0.021 0.000 1.305 305 Y CB -0.140 38.327 38.460 0.011 0.000 1.047 305 Y HN -0.156 nan 8.280 nan 0.000 0.522 306 L N 2.976 124.232 121.223 0.056 0.000 2.277 306 L HA 0.441 4.781 4.340 0.000 0.000 0.284 306 L C -0.062 176.979 176.870 0.284 0.000 1.028 306 L CA -0.640 54.290 54.840 0.151 0.000 0.835 306 L CB 1.326 43.322 42.059 -0.105 0.000 1.215 306 L HN 0.083 nan 8.230 nan 0.000 0.425 307 R N 4.928 125.603 120.500 0.291 0.000 2.265 307 R HA 0.358 4.699 4.340 0.000 0.000 0.314 307 R C -2.436 174.045 176.300 0.302 0.000 1.053 307 R CA -1.456 54.796 56.100 0.254 0.000 0.931 307 R CB 1.098 31.482 30.300 0.141 0.000 1.024 307 R HN 0.220 nan 8.270 nan 0.000 0.457 308 P HA 0.012 nan 4.420 nan 0.000 0.271 308 P C -1.257 176.021 177.300 -0.037 0.000 1.216 308 P CA -0.259 62.833 63.100 -0.014 0.000 0.771 308 P CB 1.055 32.773 31.700 0.031 0.000 0.864 309 V N -0.385 119.465 119.914 -0.105 0.000 2.760 309 V HA 0.550 4.670 4.120 0.000 0.000 0.309 309 V C -0.234 175.817 176.094 -0.071 0.000 1.077 309 V CA -1.386 60.881 62.300 -0.054 0.000 0.910 309 V CB 1.865 33.675 31.823 -0.023 0.000 1.008 309 V HN 0.242 nan 8.190 nan 0.000 0.424 310 E N 2.477 122.655 120.200 -0.037 0.000 2.414 310 E HA 0.151 4.501 4.350 0.000 0.000 0.263 310 E C -0.252 176.329 176.600 -0.031 0.000 1.000 310 E CA 0.410 56.795 56.400 -0.026 0.000 0.914 310 E CB 0.745 30.439 29.700 -0.009 0.000 0.948 310 E HN 0.937 nan 8.360 nan 0.000 0.444 311 D N 2.420 122.802 120.400 -0.030 0.000 2.362 311 D HA 0.001 4.641 4.640 0.000 0.000 0.242 311 D C 1.020 177.310 176.300 -0.017 0.000 1.132 311 D CA 0.241 54.224 54.000 -0.027 0.000 0.907 311 D CB 1.080 41.866 40.800 -0.023 0.000 1.195 311 D HN 0.227 nan 8.370 nan 0.000 0.429 312 V N 1.485 121.389 119.914 -0.017 0.000 2.256 312 V HA 0.248 4.368 4.120 0.000 0.000 0.240 312 V C 1.168 177.256 176.094 -0.009 0.000 1.036 312 V CA 0.876 63.169 62.300 -0.012 0.000 1.008 312 V CB -1.529 30.287 31.823 -0.011 0.000 0.648 312 V HN 0.599 nan 8.190 nan 0.000 0.453 313 A N 1.489 124.304 122.820 -0.009 0.000 2.386 313 A HA 0.398 4.718 4.320 0.000 0.000 0.248 313 A C 1.405 178.985 177.584 -0.006 0.000 1.082 313 A CA 0.486 52.519 52.037 -0.007 0.000 0.789 313 A CB -0.006 18.990 19.000 -0.007 0.000 1.025 313 A HN 0.885 nan 8.150 nan 0.000 0.490 314 T N 0.016 114.567 114.554 -0.004 0.000 3.320 314 T HA 0.020 4.370 4.350 0.000 0.000 0.262 314 T C 0.875 175.574 174.700 -0.002 0.000 1.187 314 T CA 0.756 62.854 62.100 -0.003 0.000 1.038 314 T CB -0.750 68.116 68.868 -0.003 0.000 0.939 314 T HN 0.627 nan 8.240 nan 0.000 0.550 315 S N 0.683 116.381 115.700 -0.002 0.000 2.580 315 S HA 0.053 4.523 4.470 0.000 0.000 0.266 315 S C 1.529 176.131 174.600 0.003 0.000 1.354 315 S CA -0.652 57.548 58.200 0.001 0.000 1.008 315 S CB 0.626 63.826 63.200 0.001 0.000 0.898 315 S HN 0.480 nan 8.310 nan 0.000 0.555 316 Q N 1.134 120.939 119.800 0.009 0.000 2.245 316 Q HA 0.053 4.393 4.340 0.000 0.000 0.201 316 Q C -0.156 175.859 176.000 0.024 0.000 0.955 316 Q CA 0.313 56.124 55.803 0.013 0.000 0.870 316 Q CB -0.949 27.798 28.738 0.015 0.000 0.945 316 Q HN 0.681 nan 8.270 nan 0.000 0.461 317 D N 2.749 123.167 120.400 0.030 0.000 3.146 317 D HA -0.112 4.528 4.640 0.000 0.000 0.205 317 D C -0.634 175.691 176.300 0.041 0.000 1.060 317 D CA 1.038 55.066 54.000 0.047 0.000 0.765 317 D CB 0.263 41.075 40.800 0.021 0.000 1.160 317 D HN -0.038 nan 8.370 nan 0.000 0.523 318 D N 1.775 122.234 120.400 0.098 0.000 2.274 318 D HA 0.272 4.912 4.640 0.000 0.000 0.239 318 D C -0.395 175.897 176.300 -0.012 0.000 1.104 318 D CA -0.272 53.753 54.000 0.042 0.000 0.840 318 D CB 0.742 41.666 40.800 0.207 0.000 1.100 318 D HN 0.220 nan 8.370 nan 0.000 0.477 319 c N 2.650 121.079 118.600 -0.284 0.000 2.529 319 c HA 0.686 5.256 4.570 0.000 0.000 0.329 319 c C -0.724 173.057 174.090 -0.516 0.000 1.194 319 c CA -0.698 55.496 56.329 -0.224 0.000 1.779 319 c CB 0.202 42.642 42.510 -0.116 0.000 2.322 319 c HN 0.537 nan 8.230 nan 0.000 0.500 320 Y N -0.056 120.302 120.300 0.098 0.000 2.597 320 Y HA 0.577 5.127 4.550 0.000 0.000 0.340 320 Y C -0.215 175.791 175.900 0.177 0.000 1.097 320 Y CA -0.944 57.245 58.100 0.149 0.000 1.037 320 Y CB 1.254 39.834 38.460 0.201 0.000 1.305 320 Y HN 0.560 nan 8.280 nan 0.000 0.463 321 K N 1.280 121.874 120.400 0.323 0.000 2.207 321 K HA 0.519 4.839 4.320 0.000 0.000 0.255 321 K C -1.466 175.255 176.600 0.201 0.000 0.941 321 K CA -0.715 55.704 56.287 0.219 0.000 0.825 321 K CB 1.038 33.608 32.500 0.118 0.000 1.119 321 K HN 0.577 nan 8.250 nan 0.000 0.430 322 F N 3.377 123.182 119.950 -0.242 0.000 2.471 322 F HA 0.304 4.831 4.527 0.000 0.000 0.365 322 F C 0.136 175.894 175.800 -0.070 0.000 1.095 322 F CA -0.521 57.281 58.000 -0.330 0.000 1.174 322 F CB 0.739 39.182 39.000 -0.928 0.000 1.105 322 F HN 0.618 nan 8.300 nan 0.000 0.535 323 A N 8.032 130.696 122.820 -0.259 0.000 2.640 323 A HA 0.419 4.739 4.320 0.000 0.000 0.282 323 A C 0.002 177.382 177.584 -0.339 0.000 1.357 323 A CA -0.237 51.674 52.037 -0.211 0.000 0.946 323 A CB -1.112 17.875 19.000 -0.022 0.000 1.065 323 A HN 0.624 nan 8.150 nan 0.000 0.541 324 I N 1.133 121.272 120.570 -0.719 0.000 2.436 324 I HA 0.409 4.579 4.170 0.000 0.000 0.289 324 I C -0.051 175.962 176.117 -0.172 0.000 1.010 324 I CA -0.373 60.661 61.300 -0.443 0.000 1.098 324 I CB 2.298 39.959 38.000 -0.566 0.000 1.266 324 I HN 0.321 nan 8.210 nan 0.000 0.434 325 S N 4.541 120.167 115.700 -0.123 0.000 2.651 325 S HA 0.523 4.993 4.470 0.000 0.000 0.279 325 S C -0.972 173.270 174.600 -0.598 0.000 1.148 325 S CA -1.075 56.904 58.200 -0.369 0.000 0.837 325 S CB 1.819 64.873 63.200 -0.244 0.000 1.138 325 S HN 0.600 nan 8.310 nan 0.000 0.478 326 Q N 0.546 119.732 119.800 -1.023 0.000 2.354 326 Q HA 0.643 4.983 4.340 0.000 0.000 0.244 326 Q C -0.366 175.466 176.000 -0.279 0.000 0.969 326 Q CA -0.553 54.858 55.803 -0.653 0.000 0.885 326 Q CB 0.863 29.226 28.738 -0.624 0.000 1.241 326 Q HN 0.617 nan 8.270 nan 0.000 0.461 327 S N -0.095 115.513 115.700 -0.153 0.000 2.548 327 S HA 0.365 4.835 4.470 0.000 0.000 0.286 327 S C -0.111 174.431 174.600 -0.096 0.000 1.098 327 S CA -0.272 57.860 58.200 -0.114 0.000 0.930 327 S CB 1.683 64.823 63.200 -0.100 0.000 1.070 327 S HN 0.694 nan 8.310 nan 0.000 0.480 328 S N 0.899 116.538 115.700 -0.101 0.000 2.559 328 S HA 0.148 4.618 4.470 0.000 0.000 0.226 328 S C 0.679 175.177 174.600 -0.170 0.000 1.000 328 S CA 0.376 58.512 58.200 -0.107 0.000 0.948 328 S CB -0.158 63.002 63.200 -0.066 0.000 0.870 328 S HN 0.909 nan 8.310 nan 0.000 0.497 329 T N -1.475 112.975 114.554 -0.174 0.000 3.380 329 T HA 0.635 4.985 4.350 0.000 0.000 0.289 329 T C 0.819 175.374 174.700 -0.241 0.000 1.012 329 T CA -0.006 61.967 62.100 -0.211 0.000 0.944 329 T CB -0.013 68.756 68.868 -0.166 0.000 1.172 329 T HN 1.195 nan 8.240 nan 0.000 0.502 330 G N 1.248 109.900 108.800 -0.246 0.000 2.685 330 G HA2 -0.069 3.891 3.960 0.000 0.000 0.387 330 G HA3 -0.069 3.891 3.960 0.000 0.000 0.387 330 G C -0.417 174.416 174.900 -0.111 0.000 1.324 330 G CA -0.656 44.330 45.100 -0.191 0.000 0.878 330 G HN 0.541 nan 8.290 nan 0.000 0.527 331 T N 0.090 114.608 114.554 -0.060 0.000 2.884 331 T HA 0.496 4.846 4.350 0.000 0.000 0.298 331 T C 0.336 175.005 174.700 -0.051 0.000 0.998 331 T CA 0.169 62.252 62.100 -0.030 0.000 1.124 331 T CB 1.385 70.259 68.868 0.010 0.000 0.931 331 T HN 1.173 nan 8.240 nan 0.000 0.531 332 V N 4.771 124.664 119.914 -0.035 0.000 2.443 332 V HA 0.326 4.446 4.120 0.000 0.000 0.293 332 V C -0.095 176.008 176.094 0.015 0.000 1.021 332 V CA -0.729 61.558 62.300 -0.022 0.000 0.848 332 V CB 1.439 33.242 31.823 -0.034 0.000 0.998 332 V HN 0.899 nan 8.190 nan 0.000 0.424 333 M N 4.565 124.194 119.600 0.049 0.000 2.435 333 M HA 0.409 4.889 4.480 0.000 0.000 0.344 333 M C 0.952 177.317 176.300 0.109 0.000 1.329 333 M CA 0.150 55.498 55.300 0.080 0.000 1.320 333 M CB 0.590 33.253 32.600 0.105 0.000 1.309 333 M HN 0.811 nan 8.290 nan 0.000 0.451 334 G N 0.909 109.762 108.800 0.088 0.000 2.509 334 G HA2 0.498 4.458 3.960 0.000 0.000 0.269 334 G HA3 0.498 4.458 3.960 0.000 0.000 0.269 334 G C 0.912 175.884 174.900 0.119 0.000 1.416 334 G CA -0.015 45.142 45.100 0.096 0.000 1.052 334 G HN 0.702 nan 8.290 nan 0.000 0.542 335 A N -1.392 121.500 122.820 0.120 0.000 1.948 335 A HA -0.070 4.250 4.320 0.000 0.000 0.220 335 A C 2.570 180.231 177.584 0.129 0.000 1.177 335 A CA 2.165 54.286 52.037 0.140 0.000 0.636 335 A CB -0.828 18.298 19.000 0.210 0.000 0.815 335 A HN 0.531 nan 8.150 nan 0.000 0.449 336 V N 0.360 120.343 119.914 0.115 0.000 2.282 336 V HA -0.310 3.810 4.120 0.000 0.000 0.249 336 V C 2.449 178.621 176.094 0.130 0.000 1.057 336 V CA 2.196 64.562 62.300 0.110 0.000 1.032 336 V CB -0.521 31.358 31.823 0.093 0.000 0.645 336 V HN 0.568 nan 8.190 nan 0.000 0.447 337 I N -0.907 119.759 120.570 0.161 0.000 2.277 337 I HA -0.189 3.981 4.170 0.000 0.000 0.243 337 I C 2.431 178.739 176.117 0.319 0.000 1.094 337 I CA 1.719 63.170 61.300 0.251 0.000 1.393 337 I CB -0.836 37.302 38.000 0.231 0.000 1.078 337 I HN 0.319 nan 8.210 nan 0.000 0.417 338 M N 0.153 119.898 119.600 0.242 0.000 2.279 338 M HA -0.192 4.288 4.480 0.000 0.000 0.264 338 M C 1.755 178.115 176.300 0.100 0.000 1.062 338 M CA 1.471 56.900 55.300 0.215 0.000 1.099 338 M CB -0.532 32.147 32.600 0.132 0.000 1.394 338 M HN 0.215 nan 8.290 nan 0.000 0.426 339 E N 0.013 120.237 120.200 0.041 0.000 2.409 339 E HA -0.077 4.273 4.350 0.000 0.000 0.198 339 E C 1.948 178.488 176.600 -0.101 0.000 1.024 339 E CA 0.652 57.039 56.400 -0.023 0.000 0.861 339 E CB -0.091 29.619 29.700 0.016 0.000 0.788 339 E HN 0.622 nan 8.360 nan 0.000 0.521 340 G N -0.084 108.557 108.800 -0.264 0.000 2.796 340 G HA2 0.090 4.050 3.960 0.000 0.000 0.210 340 G HA3 0.090 4.050 3.960 0.000 0.000 0.210 340 G C 0.186 174.383 174.900 -1.172 0.000 1.146 340 G CA -0.095 44.542 45.100 -0.771 0.000 0.779 340 G HN -0.009 nan 8.290 nan 0.000 0.535 341 F N -1.994 117.995 119.950 0.066 0.000 2.603 341 F HA 0.509 5.036 4.527 0.000 0.000 0.317 341 F C -0.932 174.937 175.800 0.114 0.000 1.066 341 F CA -1.803 56.255 58.000 0.096 0.000 0.941 341 F CB 1.437 40.541 39.000 0.174 0.000 1.291 341 F HN -0.097 nan 8.300 nan 0.000 0.472 342 Y N 2.086 122.466 120.300 0.133 0.000 2.327 342 Y HA 0.657 5.207 4.550 0.000 0.000 0.336 342 Y C -1.017 174.789 175.900 -0.157 0.000 1.035 342 Y CA -1.521 56.579 58.100 0.000 0.000 1.165 342 Y CB 0.839 39.315 38.460 0.026 0.000 1.181 342 Y HN 0.314 nan 8.280 nan 0.000 0.494 343 V N 7.365 127.001 119.914 -0.464 0.000 2.409 343 V HA 0.383 4.503 4.120 0.000 0.000 0.291 343 V C -0.684 174.863 176.094 -0.911 0.000 1.020 343 V CA -1.027 60.788 62.300 -0.808 0.000 0.848 343 V CB 1.411 32.812 31.823 -0.702 0.000 0.990 343 V HN 0.558 nan 8.190 nan 0.000 0.430 344 V N 5.558 124.866 119.914 -1.009 0.000 2.347 344 V HA 0.414 4.534 4.120 0.000 0.000 0.280 344 V C -0.438 175.179 176.094 -0.796 0.000 1.021 344 V CA -0.281 61.563 62.300 -0.759 0.000 0.847 344 V CB 1.107 32.600 31.823 -0.551 0.000 0.990 344 V HN 0.723 nan 8.190 nan 0.000 0.444 345 F N 2.923 122.383 119.950 -0.817 0.000 2.499 345 F HA 0.274 4.801 4.527 0.000 0.000 0.353 345 F C 0.864 176.322 175.800 -0.570 0.000 1.196 345 F CA -0.422 57.033 58.000 -0.907 0.000 1.244 345 F CB 0.416 38.326 39.000 -1.816 0.000 1.577 345 F HN 0.425 nan 8.300 nan 0.000 0.614 346 D N 2.916 123.214 120.400 -0.170 0.000 2.508 346 D HA 0.081 4.721 4.640 0.000 0.000 0.224 346 D C 1.404 177.737 176.300 0.055 0.000 1.171 346 D CA 0.157 54.129 54.000 -0.046 0.000 1.006 346 D CB 0.290 41.072 40.800 -0.030 0.000 1.073 346 D HN 0.451 nan 8.370 nan 0.000 0.513 347 R N 1.734 122.300 120.500 0.110 0.000 2.092 347 R HA -0.094 4.246 4.340 0.000 0.000 0.231 347 R C 2.132 178.552 176.300 0.200 0.000 1.119 347 R CA 1.367 57.621 56.100 0.258 0.000 0.970 347 R CB -0.035 30.457 30.300 0.320 0.000 0.864 347 R HN 0.365 nan 8.270 nan 0.000 0.440 348 A N 1.293 124.199 122.820 0.143 0.000 1.908 348 A HA -0.169 4.151 4.320 0.000 0.000 0.218 348 A C 1.776 179.396 177.584 0.060 0.000 1.181 348 A CA 1.366 53.464 52.037 0.102 0.000 0.627 348 A CB -0.244 18.803 19.000 0.078 0.000 0.818 348 A HN 0.233 nan 8.150 nan 0.000 0.445 349 R N -1.564 118.952 120.500 0.027 0.000 2.427 349 R HA 0.215 4.555 4.340 0.000 0.000 0.262 349 R C 0.008 176.315 176.300 0.013 0.000 0.943 349 R CA 0.194 56.286 56.100 -0.014 0.000 1.081 349 R CB 0.044 30.284 30.300 -0.100 0.000 1.166 349 R HN 0.477 nan 8.270 nan 0.000 0.534 350 K N 1.934 122.378 120.400 0.074 0.000 3.148 350 K HA -0.231 4.089 4.320 0.000 0.000 0.267 350 K C -1.021 175.647 176.600 0.113 0.000 0.996 350 K CA 0.819 57.173 56.287 0.112 0.000 0.737 350 K CB -0.658 31.885 32.500 0.071 0.000 1.308 350 K HN 0.444 nan 8.250 nan 0.000 0.470 351 R N -0.387 120.179 120.500 0.109 0.000 2.710 351 R HA 0.618 4.958 4.340 0.000 0.000 0.270 351 R C -0.875 175.496 176.300 0.119 0.000 1.021 351 R CA -1.158 55.022 56.100 0.133 0.000 0.889 351 R CB 1.161 31.512 30.300 0.084 0.000 1.243 351 R HN 0.063 nan 8.270 nan 0.000 0.464 352 I N 1.117 121.760 120.570 0.122 0.000 2.436 352 I HA 0.445 4.615 4.170 0.000 0.000 0.289 352 I C 0.047 176.062 176.117 -0.170 0.000 1.010 352 I CA -0.938 60.258 61.300 -0.174 0.000 1.098 352 I CB 2.255 40.070 38.000 -0.308 0.000 1.266 352 I HN 0.874 nan 8.210 nan 0.000 0.434 353 G N 5.358 113.813 108.800 -0.574 0.000 2.371 353 G HA2 0.710 4.670 3.960 0.000 0.000 0.326 353 G HA3 0.710 4.670 3.960 0.000 0.000 0.326 353 G C -1.310 173.040 174.900 -0.917 0.000 1.127 353 G CA -0.228 44.254 45.100 -1.031 0.000 0.885 353 G HN 0.327 nan 8.290 nan 0.000 0.477 354 F N 0.590 120.206 119.950 -0.556 0.000 2.540 354 F HA 0.729 5.256 4.527 0.000 0.000 0.317 354 F C 0.427 176.081 175.800 -0.244 0.000 1.104 354 F CA -0.584 57.213 58.000 -0.339 0.000 0.913 354 F CB 2.701 41.545 39.000 -0.261 0.000 1.170 354 F HN 0.699 nan 8.300 nan 0.000 0.450 355 A N 1.697 124.562 122.820 0.076 0.000 2.539 355 A HA 0.756 5.076 4.320 0.000 0.000 0.296 355 A C -1.347 176.472 177.584 0.391 0.000 1.073 355 A CA -0.850 51.284 52.037 0.161 0.000 0.700 355 A CB 1.191 20.136 19.000 -0.091 0.000 1.296 355 A HN 0.461 nan 8.150 nan 0.000 0.405 356 V N 1.792 121.914 119.914 0.347 0.000 2.540 356 V HA 0.201 4.321 4.120 0.000 0.000 0.297 356 V C 1.214 177.418 176.094 0.183 0.000 1.024 356 V CA 0.451 62.869 62.300 0.197 0.000 1.105 356 V CB 1.051 32.925 31.823 0.085 0.000 0.938 356 V HN 0.927 nan 8.190 nan 0.000 0.482 357 S N 4.133 119.873 115.700 0.067 0.000 2.564 357 S HA 0.372 4.842 4.470 0.000 0.000 0.278 357 S C 1.262 175.965 174.600 0.173 0.000 1.333 357 S CA -0.124 58.158 58.200 0.137 0.000 1.048 357 S CB 1.254 64.496 63.200 0.070 0.000 0.900 357 S HN 0.989 nan 8.310 nan 0.000 0.505 358 A N 3.052 125.927 122.820 0.092 0.000 2.168 358 A HA 0.014 4.334 4.320 0.000 0.000 0.215 358 A C 1.829 179.432 177.584 0.031 0.000 1.152 358 A CA 1.043 53.109 52.037 0.048 0.000 0.716 358 A CB -1.050 17.936 19.000 -0.024 0.000 0.794 358 A HN 1.199 nan 8.150 nan 0.000 0.465 359 c N -0.925 117.697 118.600 0.036 0.000 3.104 359 c HA 0.340 4.910 4.570 0.000 0.000 0.284 359 c C 0.930 175.023 174.090 0.005 0.000 1.326 359 c CA -0.286 56.043 56.329 -0.000 0.000 1.725 359 c CB -1.882 40.617 42.510 -0.018 0.000 2.156 359 c HN 0.672 nan 8.230 nan 0.000 0.638 360 H N 0.870 119.916 119.070 -0.039 0.000 2.771 360 H HA 0.445 5.001 4.556 0.000 0.000 0.364 360 H C -0.740 174.589 175.328 0.002 0.000 1.133 360 H CA 0.173 56.183 56.048 -0.064 0.000 1.423 360 H CB 0.755 30.426 29.762 -0.152 0.000 1.425 360 H HN 0.174 nan 8.280 nan 0.000 0.606 361 V N 5.942 125.804 119.914 -0.088 0.000 2.498 361 V HA 0.202 4.322 4.120 0.000 0.000 0.279 361 V C 0.608 176.584 176.094 -0.197 0.000 1.048 361 V CA -0.024 62.149 62.300 -0.213 0.000 0.967 361 V CB 0.468 32.179 31.823 -0.187 0.000 0.988 361 V HN 1.049 nan 8.190 nan 0.000 0.473 362 H N 2.494 121.343 119.070 -0.369 0.000 2.950 362 H HA 0.646 5.202 4.556 0.000 0.000 0.272 362 H C -1.508 173.627 175.328 -0.321 0.000 1.495 362 H CA -0.846 55.010 56.048 -0.320 0.000 1.183 362 H CB 1.753 31.375 29.762 -0.233 0.000 1.867 362 H HN 0.638 nan 8.280 nan 0.000 0.597 363 D N -1.225 119.075 120.400 -0.166 0.000 2.689 363 D HA 0.128 4.768 4.640 0.000 0.000 0.255 363 D C 0.837 177.089 176.300 -0.080 0.000 1.113 363 D CA -0.756 53.123 54.000 -0.201 0.000 1.115 363 D CB 1.278 42.007 40.800 -0.118 0.000 1.334 363 D HN 0.683 nan 8.370 nan 0.000 0.621 364 E N -1.297 118.737 120.200 -0.278 0.000 2.347 364 E HA -0.056 4.294 4.350 0.000 0.000 0.196 364 E C 0.725 177.077 176.600 -0.413 0.000 1.008 364 E CA 0.732 56.888 56.400 -0.406 0.000 0.852 364 E CB -0.139 29.153 29.700 -0.680 0.000 0.783 364 E HN 0.518 nan 8.360 nan 0.000 0.505 365 F N -0.027 119.960 119.950 0.062 0.000 2.656 365 F HA 0.312 4.839 4.527 0.000 0.000 0.291 365 F C 0.911 176.745 175.800 0.055 0.000 1.122 365 F CA -0.047 57.986 58.000 0.056 0.000 1.427 365 F CB 0.526 39.560 39.000 0.056 0.000 1.125 365 F HN -0.282 nan 8.300 nan 0.000 0.583 366 R N -0.467 120.154 120.500 0.200 0.000 2.740 366 R HA 0.549 4.889 4.340 0.000 0.000 0.273 366 R C -0.828 175.528 176.300 0.094 0.000 0.998 366 R CA -0.595 55.588 56.100 0.138 0.000 0.900 366 R CB 2.193 32.581 30.300 0.145 0.000 1.223 366 R HN -0.018 nan 8.270 nan 0.000 0.466 367 T N -2.065 112.522 114.554 0.055 0.000 2.883 367 T HA 0.721 5.071 4.350 0.000 0.000 0.296 367 T C -0.144 174.576 174.700 0.035 0.000 1.117 367 T CA -0.881 61.260 62.100 0.069 0.000 1.006 367 T CB 1.834 70.660 68.868 -0.070 0.000 1.191 367 T HN 0.650 nan 8.240 nan 0.000 0.508 368 A N 0.682 123.435 122.820 -0.113 0.000 2.386 368 A HA 0.789 5.109 4.320 0.000 0.000 0.246 368 A C 0.506 178.003 177.584 -0.146 0.000 1.089 368 A CA -0.084 51.782 52.037 -0.286 0.000 0.790 368 A CB -0.523 17.982 19.000 -0.824 0.000 1.042 368 A HN 1.855 nan 8.150 nan 0.000 0.497 369 A N -0.276 122.576 122.820 0.054 0.000 2.606 369 A HA 0.654 4.974 4.320 0.000 0.000 0.293 369 A C -1.333 176.354 177.584 0.170 0.000 1.082 369 A CA -0.400 51.693 52.037 0.094 0.000 0.685 369 A CB 1.443 20.468 19.000 0.043 0.000 1.284 369 A HN 1.420 nan 8.150 nan 0.000 0.408 370 V N 1.574 121.555 119.914 0.112 0.000 2.524 370 V HA 0.540 4.660 4.120 0.000 0.000 0.297 370 V C -0.626 175.416 176.094 -0.086 0.000 1.035 370 V CA -0.291 62.021 62.300 0.020 0.000 0.867 370 V CB 1.281 33.175 31.823 0.119 0.000 1.004 370 V HN 0.953 nan 8.190 nan 0.000 0.426 371 E N 2.388 122.444 120.200 -0.240 0.000 2.340 371 E HA 0.862 5.212 4.350 0.000 0.000 0.273 371 E C -0.111 176.106 176.600 -0.638 0.000 0.891 371 E CA -0.737 55.478 56.400 -0.307 0.000 0.757 371 E CB 2.985 32.648 29.700 -0.062 0.000 1.231 371 E HN 0.877 nan 8.360 nan 0.000 0.439 372 G N 1.432 109.705 108.800 -0.879 0.000 2.495 372 G HA2 0.488 4.448 3.960 0.000 0.000 0.294 372 G HA3 0.488 4.448 3.960 0.000 0.000 0.294 372 G C -2.986 171.578 174.900 -0.561 0.000 1.397 372 G CA -0.751 43.629 45.100 -1.200 0.000 0.790 372 G HN 0.371 nan 8.290 nan 0.000 0.486 373 P HA 0.796 nan 4.420 nan 0.000 0.285 373 P C -1.614 175.304 177.300 -0.638 0.000 1.285 373 P CA -0.693 62.189 63.100 -0.362 0.000 0.854 373 P CB 1.712 33.486 31.700 0.123 0.000 1.180 374 F N -1.208 118.776 119.950 0.056 0.000 2.540 374 F HA 0.281 4.808 4.527 0.000 0.000 0.317 374 F C 0.171 176.010 175.800 0.065 0.000 1.104 374 F CA -1.138 56.904 58.000 0.070 0.000 0.913 374 F CB 1.966 41.037 39.000 0.119 0.000 1.170 374 F HN -0.104 nan 8.300 nan 0.000 0.450 375 V N 2.810 122.848 119.914 0.206 0.000 2.415 375 V HA 0.280 4.400 4.120 0.000 0.000 0.267 375 V C -0.157 176.006 176.094 0.115 0.000 1.042 375 V CA 0.132 62.511 62.300 0.133 0.000 1.000 375 V CB 0.234 32.111 31.823 0.089 0.000 1.015 375 V HN 0.833 nan 8.190 nan 0.000 0.478 376 T N 6.527 121.140 114.554 0.099 0.000 2.861 376 T HA 0.686 5.036 4.350 0.000 0.000 0.287 376 T C -0.433 174.293 174.700 0.043 0.000 1.003 376 T CA -0.555 61.576 62.100 0.051 0.000 0.977 376 T CB 1.634 70.527 68.868 0.041 0.000 0.996 376 T HN 0.292 nan 8.240 nan 0.000 0.448 377 L N 1.676 122.913 121.223 0.022 0.000 2.334 377 L HA 0.502 4.842 4.340 0.000 0.000 0.270 377 L C -0.168 176.712 176.870 0.016 0.000 1.018 377 L CA -1.015 53.838 54.840 0.022 0.000 0.811 377 L CB 0.745 42.813 42.059 0.014 0.000 1.271 377 L HN 0.646 nan 8.230 nan 0.000 0.443 378 D N 0.973 121.385 120.400 0.019 0.000 2.701 378 D HA -0.223 4.417 4.640 0.000 0.000 0.235 378 D C 0.981 177.294 176.300 0.021 0.000 1.155 378 D CA 0.845 54.855 54.000 0.016 0.000 0.649 378 D CB -0.705 40.099 40.800 0.006 0.000 1.050 378 D HN 0.541 nan 8.370 nan 0.000 0.425 379 M N -0.758 118.862 119.600 0.032 0.000 2.229 379 M HA -0.150 4.330 4.480 0.000 0.000 0.264 379 M C 2.174 178.501 176.300 0.045 0.000 1.063 379 M CA 1.431 56.755 55.300 0.040 0.000 1.114 379 M CB -0.144 32.487 32.600 0.052 0.000 1.387 379 M HN 0.200 nan 8.290 nan 0.000 0.420 380 E N 1.058 121.283 120.200 0.041 0.000 2.160 380 E HA -0.228 4.122 4.350 0.000 0.000 0.195 380 E C 1.125 177.746 176.600 0.034 0.000 0.991 380 E CA 1.156 57.580 56.400 0.040 0.000 0.810 380 E CB 0.038 29.756 29.700 0.030 0.000 0.742 380 E HN 0.441 nan 8.360 nan 0.000 0.466 381 D N -0.102 120.313 120.400 0.024 0.000 2.351 381 D HA -0.113 4.527 4.640 0.000 0.000 0.216 381 D C 1.576 177.894 176.300 0.029 0.000 0.968 381 D CA 0.593 54.603 54.000 0.016 0.000 0.899 381 D CB -0.058 40.745 40.800 0.004 0.000 0.907 381 D HN 0.337 nan 8.370 nan 0.000 0.514 382 c N 0.721 119.347 118.600 0.044 0.000 2.468 382 c HA 0.140 4.710 4.570 0.000 0.000 0.277 382 c C 1.673 175.824 174.090 0.102 0.000 1.400 382 c CA -0.302 56.065 56.329 0.062 0.000 1.770 382 c CB -0.903 41.651 42.510 0.074 0.000 1.905 382 c HN 0.201 nan 8.230 nan 0.000 0.519 383 G N -0.762 108.099 108.800 0.101 0.000 2.403 383 G HA2 0.361 4.321 3.960 0.000 0.000 0.259 383 G HA3 0.361 4.321 3.960 0.000 0.000 0.259 383 G C -0.835 174.164 174.900 0.166 0.000 1.244 383 G CA 0.047 45.230 45.100 0.138 0.000 0.849 383 G HN 0.430 nan 8.290 nan 0.000 0.532 384 Y N 2.883 123.242 120.300 0.098 0.000 2.309 384 Y HA 0.353 4.903 4.550 0.000 0.000 0.327 384 Y C 0.418 176.371 175.900 0.090 0.000 1.172 384 Y CA -0.435 57.730 58.100 0.109 0.000 1.280 384 Y CB 0.801 39.366 38.460 0.176 0.000 1.234 384 Y HN 0.508 nan 8.280 nan 0.000 0.512 385 N N 0.000 118.313 118.700 -0.645 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.779 53.050 -0.452 0.000 0.885 385 N CB 0.000 38.334 38.487 -0.255 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667