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 2g94_1_D DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DCGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.659 176.600 0.099 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.742 29.700 0.070 0.000 0.812 2 M N 1.777 121.429 119.600 0.086 0.000 2.465 2 M HA 0.252 4.730 4.480 -0.002 0.000 0.249 2 M C 0.309 176.652 176.300 0.070 0.000 1.130 2 M CA 0.055 55.414 55.300 0.097 0.000 1.067 2 M CB 1.348 34.013 32.600 0.107 0.000 1.394 2 M HN -0.103 nan 8.290 nan 0.000 0.483 3 V N 2.674 122.618 119.914 0.049 0.000 2.673 3 V HA -0.097 4.022 4.120 -0.002 0.000 0.303 3 V C 0.221 176.315 176.094 0.000 0.000 1.046 3 V CA 0.655 62.970 62.300 0.025 0.000 1.126 3 V CB 0.265 32.093 31.823 0.009 0.000 0.934 3 V HN 0.543 nan 8.190 nan 0.000 0.487 4 D N 2.844 123.238 120.400 -0.009 0.000 2.870 4 D HA -0.164 4.474 4.640 -0.002 0.000 0.228 4 D C 0.847 177.109 176.300 -0.062 0.000 1.147 4 D CA 1.211 55.190 54.000 -0.035 0.000 0.757 4 D CB -1.040 39.732 40.800 -0.046 0.000 1.091 4 D HN 0.926 nan 8.370 nan 0.000 0.429 5 N N -0.004 118.676 118.700 -0.033 0.000 2.322 5 N HA -0.000 4.738 4.740 -0.002 0.000 0.194 5 N C 0.428 175.913 175.510 -0.042 0.000 1.126 5 N CA 0.142 53.168 53.050 -0.041 0.000 0.845 5 N CB 0.194 38.714 38.487 0.056 0.000 0.976 5 N HN 0.348 nan 8.380 nan 0.000 0.475 6 L N -0.067 121.122 121.223 -0.058 0.000 2.334 6 L HA 0.564 4.902 4.340 -0.002 0.000 0.270 6 L C 0.437 177.199 176.870 -0.180 0.000 1.018 6 L CA -0.901 53.879 54.840 -0.100 0.000 0.811 6 L CB 1.660 43.701 42.059 -0.029 0.000 1.271 6 L HN -0.075 nan 8.230 nan 0.000 0.443 7 R N -0.063 120.178 120.500 -0.432 0.000 2.855 7 R HA 0.815 5.153 4.340 -0.002 0.000 0.266 7 R C -0.498 175.398 176.300 -0.673 0.000 1.034 7 R CA -0.404 55.384 56.100 -0.520 0.000 0.944 7 R CB 2.256 32.210 30.300 -0.577 0.000 1.219 7 R HN 0.861 nan 8.270 nan 0.000 0.474 8 G N 0.799 109.358 108.800 -0.401 0.000 2.396 8 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.254 8 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.254 8 G C -1.575 172.986 174.900 -0.566 0.000 1.248 8 G CA -0.268 44.626 45.100 -0.344 0.000 1.033 8 G HN 0.757 nan 8.290 nan 0.000 0.502 9 K N -2.091 117.788 120.400 -0.868 0.000 2.755 9 K HA 0.694 5.012 4.320 -0.002 0.000 0.294 9 K C 0.137 176.350 176.600 -0.645 0.000 1.060 9 K CA -0.278 55.518 56.287 -0.818 0.000 0.845 9 K CB 0.506 32.825 32.500 -0.302 0.000 1.539 9 K HN 1.805 nan 8.250 nan 0.000 0.379 10 S N -0.935 114.635 115.700 -0.216 0.000 2.596 10 S HA 0.496 4.964 4.470 -0.002 0.000 0.260 10 S C 1.189 175.758 174.600 -0.052 0.000 1.336 10 S CA 0.640 58.825 58.200 -0.024 0.000 0.993 10 S CB 0.432 63.683 63.200 0.084 0.000 0.923 10 S HN 1.611 nan 8.310 nan 0.000 0.567 11 G N 1.099 109.896 108.800 -0.006 0.000 3.329 11 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.220 11 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.220 11 G C 0.869 175.766 174.900 -0.005 0.000 1.358 11 G CA 0.612 45.706 45.100 -0.009 0.000 0.856 11 G HN 0.719 nan 8.290 nan 0.000 0.551 12 Q N 0.471 120.259 119.800 -0.019 0.000 2.396 12 Q HA 0.454 4.792 4.340 -0.002 0.000 0.220 12 Q C 1.117 177.243 176.000 0.210 0.000 0.900 12 Q CA 0.712 56.544 55.803 0.049 0.000 0.925 12 Q CB 1.218 29.951 28.738 -0.008 0.000 1.065 12 Q HN 1.839 nan 8.270 nan 0.000 0.535 13 G N 0.291 109.111 108.800 0.033 0.000 2.576 13 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.686 13 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.686 13 G C -1.614 173.228 174.900 -0.096 0.000 1.242 13 G CA -1.021 44.088 45.100 0.015 0.000 0.819 13 G HN 0.099 nan 8.290 nan 0.000 0.655 14 Y N 0.495 120.792 120.300 -0.004 0.000 2.330 14 Y HA 0.685 5.233 4.550 -0.003 0.000 0.336 14 Y C 0.718 176.592 175.900 -0.043 0.000 1.036 14 Y CA -0.192 57.873 58.100 -0.059 0.000 1.125 14 Y CB 1.617 40.026 38.460 -0.086 0.000 1.194 14 Y HN 0.788 nan 8.280 nan 0.000 0.469 15 Y N 0.265 120.602 120.300 0.062 0.000 2.605 15 Y HA 0.836 5.385 4.550 -0.002 0.000 0.343 15 Y C -1.732 174.188 175.900 0.032 0.000 1.036 15 Y CA -1.735 56.364 58.100 -0.001 0.000 1.065 15 Y CB 1.003 39.480 38.460 0.028 0.000 1.288 15 Y HN 0.405 nan 8.280 nan 0.000 0.481 16 V N 1.259 121.294 119.914 0.203 0.000 2.823 16 V HA 0.422 4.541 4.120 -0.002 0.000 0.312 16 V C -0.837 175.371 176.094 0.190 0.000 1.072 16 V CA -0.831 61.546 62.300 0.129 0.000 0.937 16 V CB 1.828 33.677 31.823 0.043 0.000 1.013 16 V HN 0.983 nan 8.190 nan 0.000 0.430 17 E N 5.156 125.465 120.200 0.182 0.000 2.313 17 E HA 0.513 4.862 4.350 -0.002 0.000 0.276 17 E C -0.797 175.856 176.600 0.090 0.000 1.031 17 E CA -0.232 56.267 56.400 0.165 0.000 0.857 17 E CB 0.927 30.747 29.700 0.200 0.000 1.040 17 E HN 0.694 nan 8.360 nan 0.000 0.408 18 M N 1.925 121.562 119.600 0.060 0.000 2.667 18 M HA 0.344 4.823 4.480 -0.002 0.000 0.286 18 M C -0.810 175.505 176.300 0.025 0.000 1.270 18 M CA -0.935 54.376 55.300 0.018 0.000 0.826 18 M CB 2.552 35.140 32.600 -0.021 0.000 1.743 18 M HN 0.589 nan 8.290 nan 0.000 0.460 19 T N -0.383 114.182 114.554 0.018 0.000 2.893 19 T HA 0.824 5.172 4.350 -0.002 0.000 0.293 19 T C -0.834 173.881 174.700 0.025 0.000 1.027 19 T CA -0.787 61.325 62.100 0.020 0.000 0.988 19 T CB 1.610 70.490 68.868 0.019 0.000 1.043 19 T HN 0.721 nan 8.240 nan 0.000 0.461 20 V N -0.957 118.961 119.914 0.006 0.000 2.789 20 V HA 0.994 5.112 4.120 -0.002 0.000 0.311 20 V C 0.424 176.556 176.094 0.064 0.000 1.073 20 V CA 0.159 62.452 62.300 -0.012 0.000 0.921 20 V CB 0.705 32.383 31.823 -0.241 0.000 1.009 20 V HN 2.111 nan 8.190 nan 0.000 0.426 21 G N 3.025 111.900 108.800 0.125 0.000 2.757 21 G HA2 0.152 4.111 3.960 -0.002 0.000 0.638 21 G HA3 0.152 4.111 3.960 -0.002 0.000 0.638 21 G C -0.400 174.572 174.900 0.120 0.000 1.344 21 G CA -0.291 44.921 45.100 0.186 0.000 0.855 21 G HN 1.903 nan 8.290 nan 0.000 0.537 22 S N 2.315 118.084 115.700 0.114 0.000 2.733 22 S HA 0.703 5.171 4.470 -0.002 0.000 0.294 22 S C -2.188 172.450 174.600 0.063 0.000 1.149 22 S CA -0.564 57.681 58.200 0.076 0.000 1.034 22 S CB 2.783 66.025 63.200 0.070 0.000 1.015 22 S HN 0.815 nan 8.310 nan 0.000 0.486 23 P HA 0.280 nan 4.420 nan 0.000 0.272 23 P C -2.912 174.415 177.300 0.046 0.000 1.240 23 P CA -1.596 61.527 63.100 0.037 0.000 0.791 23 P CB -0.853 30.861 31.700 0.023 0.000 0.978 24 P HA 0.073 nan 4.420 nan 0.000 0.261 24 P C -0.483 176.838 177.300 0.034 0.000 1.183 24 P CA 0.762 63.886 63.100 0.039 0.000 0.761 24 P CB 0.081 31.797 31.700 0.025 0.000 0.785 25 Q N 1.712 121.538 119.800 0.043 0.000 2.348 25 Q HA 0.280 4.618 4.340 -0.002 0.000 0.265 25 Q C -0.327 175.684 176.000 0.019 0.000 0.998 25 Q CA -0.442 55.381 55.803 0.033 0.000 0.831 25 Q CB 1.099 29.881 28.738 0.073 0.000 1.251 25 Q HN 0.357 nan 8.270 nan 0.000 0.456 26 T N 3.829 118.391 114.554 0.013 0.000 2.851 26 T HA 0.456 4.805 4.350 -0.002 0.000 0.298 26 T C -0.185 174.524 174.700 0.015 0.000 0.977 26 T CA -0.028 62.083 62.100 0.019 0.000 1.126 26 T CB 0.249 69.133 68.868 0.027 0.000 0.916 26 T HN 0.342 nan 8.240 nan 0.000 0.529 27 L N 3.261 124.499 121.223 0.023 0.000 2.466 27 L HA 0.442 4.780 4.340 -0.002 0.000 0.258 27 L C -0.203 176.695 176.870 0.047 0.000 0.973 27 L CA -0.993 53.859 54.840 0.020 0.000 0.826 27 L CB 2.247 44.309 42.059 0.004 0.000 1.372 27 L HN 0.555 nan 8.230 nan 0.000 0.409 28 N N 2.684 121.399 118.700 0.026 0.000 2.434 28 N HA 0.508 5.246 4.740 -0.002 0.000 0.272 28 N C -1.134 174.432 175.510 0.092 0.000 1.040 28 N CA -0.573 52.506 53.050 0.048 0.000 0.956 28 N CB 1.293 39.645 38.487 -0.226 0.000 1.108 28 N HN 0.255 nan 8.380 nan 0.000 0.481 29 I N 3.164 123.819 120.570 0.143 0.000 2.389 29 I HA 0.207 4.375 4.170 -0.002 0.000 0.288 29 I C -0.064 176.061 176.117 0.014 0.000 0.999 29 I CA -0.823 60.533 61.300 0.093 0.000 1.129 29 I CB 1.203 39.261 38.000 0.097 0.000 1.288 29 I HN 0.439 nan 8.210 nan 0.000 0.444 30 L N 7.707 128.791 121.223 -0.232 0.000 2.499 30 L HA 0.140 4.479 4.340 -0.002 0.000 0.273 30 L C -0.130 176.582 176.870 -0.262 0.000 1.195 30 L CA 0.331 54.885 54.840 -0.476 0.000 0.882 30 L CB 0.723 42.030 42.059 -1.253 0.000 1.133 30 L HN 0.341 nan 8.230 nan 0.000 0.483 31 V N 5.165 124.977 119.914 -0.170 0.000 2.389 31 V HA 0.197 4.315 4.120 -0.002 0.000 0.264 31 V C -0.340 175.665 176.094 -0.149 0.000 1.049 31 V CA -0.175 62.035 62.300 -0.150 0.000 0.932 31 V CB 0.832 32.585 31.823 -0.116 0.000 1.011 31 V HN 0.794 nan 8.190 nan 0.000 0.475 32 D N 3.058 123.376 120.400 -0.137 0.000 2.440 32 D HA 0.267 4.906 4.640 -0.002 0.000 0.252 32 D C 1.058 177.341 176.300 -0.030 0.000 1.180 32 D CA -0.202 53.754 54.000 -0.074 0.000 0.894 32 D CB 1.684 42.452 40.800 -0.053 0.000 1.111 32 D HN 0.568 nan 8.370 nan 0.000 0.544 33 T N -0.162 114.380 114.554 -0.020 0.000 3.148 33 T HA 0.142 4.491 4.350 -0.002 0.000 0.253 33 T C 1.611 176.443 174.700 0.219 0.000 1.134 33 T CA 0.261 62.400 62.100 0.065 0.000 1.051 33 T CB 0.260 69.078 68.868 -0.084 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 0.983 109.889 108.800 0.176 0.000 3.042 34 G HA2 0.395 4.353 3.960 -0.002 0.000 0.212 34 G HA3 0.395 4.353 3.960 -0.002 0.000 0.212 34 G C 0.427 175.480 174.900 0.256 0.000 1.166 34 G CA 0.191 45.438 45.100 0.245 0.000 0.767 34 G HN 0.774 nan 8.290 nan 0.000 0.546 35 S N -1.965 113.840 115.700 0.175 0.000 2.705 35 S HA 0.640 5.109 4.470 -0.002 0.000 0.280 35 S C -0.065 174.578 174.600 0.072 0.000 1.174 35 S CA -0.227 58.056 58.200 0.137 0.000 0.823 35 S CB 1.800 65.195 63.200 0.324 0.000 1.162 35 S HN -0.052 nan 8.310 nan 0.000 0.487 36 S N 0.135 115.871 115.700 0.061 0.000 2.900 36 S HA 0.385 4.853 4.470 -0.002 0.000 0.253 36 S C -0.637 174.048 174.600 0.141 0.000 1.029 36 S CA -0.487 57.753 58.200 0.067 0.000 1.096 36 S CB -0.434 62.773 63.200 0.012 0.000 1.067 36 S HN 0.673 nan 8.310 nan 0.000 0.610 37 N N 1.350 120.173 118.700 0.205 0.000 2.399 37 N HA 0.487 5.225 4.740 -0.002 0.000 0.295 37 N C -1.326 174.396 175.510 0.354 0.000 1.048 37 N CA -0.455 52.765 53.050 0.283 0.000 0.886 37 N CB 1.139 39.828 38.487 0.338 0.000 1.185 37 N HN 0.301 nan 8.380 nan 0.000 0.487 38 F N 2.204 122.245 119.950 0.151 0.000 2.405 38 F HA 0.695 5.221 4.527 -0.003 0.000 0.355 38 F C -0.381 175.442 175.800 0.039 0.000 1.121 38 F CA -0.575 57.466 58.000 0.067 0.000 1.112 38 F CB 0.408 39.441 39.000 0.055 0.000 1.126 38 F HN 0.470 nan 8.300 nan 0.000 0.481 39 A N 5.546 128.154 122.820 -0.354 0.000 2.539 39 A HA 0.766 5.084 4.320 -0.002 0.000 0.296 39 A C -1.511 175.764 177.584 -0.515 0.000 1.073 39 A CA -0.485 51.228 52.037 -0.540 0.000 0.700 39 A CB 1.742 20.289 19.000 -0.755 0.000 1.296 39 A HN 1.094 nan 8.150 nan 0.000 0.405 40 V N -0.840 118.815 119.914 -0.433 0.000 2.925 40 V HA 0.915 5.034 4.120 -0.002 0.000 0.311 40 V C 0.349 176.429 176.094 -0.023 0.000 1.104 40 V CA -0.230 61.956 62.300 -0.190 0.000 0.954 40 V CB 1.244 32.905 31.823 -0.270 0.000 1.022 40 V HN 1.816 nan 8.190 nan 0.000 0.427 41 G N 1.621 110.489 108.800 0.112 0.000 2.353 41 G HA2 0.522 4.481 3.960 -0.002 0.000 0.239 41 G HA3 0.522 4.481 3.960 -0.002 0.000 0.239 41 G C 0.528 175.495 174.900 0.111 0.000 1.295 41 G CA 0.149 45.297 45.100 0.079 0.000 0.884 41 G HN 1.987 nan 8.290 nan 0.000 0.537 42 A N 1.221 124.080 122.820 0.065 0.000 2.609 42 A HA 0.785 5.103 4.320 -0.002 0.000 0.286 42 A C 0.668 178.216 177.584 -0.059 0.000 1.138 42 A CA 0.742 52.847 52.037 0.113 0.000 0.960 42 A CB 0.087 19.117 19.000 0.050 0.000 1.208 42 A HN 1.895 nan 8.150 nan 0.000 0.541 43 A N 0.397 122.975 122.820 -0.404 0.000 2.612 43 A HA 0.771 5.090 4.320 -0.002 0.000 0.293 43 A C -3.242 173.729 177.584 -1.022 0.000 1.075 43 A CA -1.419 50.185 52.037 -0.722 0.000 0.680 43 A CB 0.817 19.647 19.000 -0.284 0.000 1.279 43 A HN 0.032 nan 8.150 nan 0.000 0.411 44 P HA 0.188 nan 4.420 nan 0.000 0.267 44 P C -0.942 176.219 177.300 -0.232 0.000 1.200 44 P CA 0.690 63.464 63.100 -0.543 0.000 0.772 44 P CB 0.352 31.886 31.700 -0.276 0.000 0.855 45 H N 2.274 121.190 119.070 -0.256 0.000 3.085 45 H HA 0.200 4.755 4.556 -0.002 0.000 0.356 45 H C -2.194 173.014 175.328 -0.200 0.000 1.178 45 H CA -1.494 54.420 56.048 -0.223 0.000 1.214 45 H CB 2.025 31.636 29.762 -0.252 0.000 1.881 45 H HN 0.055 nan 8.280 nan 0.000 0.538 46 P HA -0.087 nan 4.420 nan 0.000 0.217 46 P C 0.864 178.189 177.300 0.041 0.000 1.148 46 P CA 1.476 64.380 63.100 -0.328 0.000 0.828 46 P CB -0.014 31.270 31.700 -0.693 0.000 0.783 47 F N -2.111 118.013 119.950 0.289 0.000 2.693 47 F HA 0.189 4.715 4.527 -0.002 0.000 0.303 47 F C 0.801 176.540 175.800 -0.101 0.000 1.097 47 F CA -0.586 57.465 58.000 0.085 0.000 1.330 47 F CB 0.181 39.211 39.000 0.051 0.000 1.067 47 F HN -0.217 nan 8.300 nan 0.000 0.565 48 L N 0.330 121.609 121.223 0.095 0.000 2.305 48 L HA 0.298 4.636 4.340 -0.002 0.000 0.284 48 L C 0.637 177.614 176.870 0.178 0.000 1.013 48 L CA -0.687 54.123 54.840 -0.050 0.000 0.819 48 L CB 1.105 43.034 42.059 -0.218 0.000 1.227 48 L HN 0.028 nan 8.230 nan 0.000 0.417 49 H N 2.732 121.769 119.070 -0.055 0.000 2.535 49 H HA 0.129 4.684 4.556 -0.002 0.000 0.273 49 H C 0.134 175.455 175.328 -0.012 0.000 0.983 49 H CA 0.335 56.367 56.048 -0.026 0.000 1.238 49 H CB 0.237 29.971 29.762 -0.045 0.000 1.412 49 H HN 0.500 nan 8.280 nan 0.000 0.562 50 R N -1.240 119.329 120.500 0.114 0.000 2.712 50 R HA 0.398 4.737 4.340 -0.002 0.000 0.272 50 R C -1.744 174.603 176.300 0.078 0.000 1.032 50 R CA -1.051 55.061 56.100 0.021 0.000 0.874 50 R CB 1.648 31.925 30.300 -0.037 0.000 1.256 50 R HN 0.071 nan 8.270 nan 0.000 0.468 51 Y N -2.062 118.220 120.300 -0.031 0.000 2.670 51 Y HA 0.494 5.042 4.550 -0.002 0.000 0.334 51 Y C -1.587 174.344 175.900 0.053 0.000 1.185 51 Y CA -1.681 56.405 58.100 -0.024 0.000 1.053 51 Y CB 0.639 39.062 38.460 -0.061 0.000 1.298 51 Y HN 0.580 nan 8.280 nan 0.000 0.459 52 Y N 2.857 123.195 120.300 0.064 0.000 2.496 52 Y HA 0.299 4.848 4.550 -0.002 0.000 0.334 52 Y C -0.504 175.401 175.900 0.007 0.000 1.080 52 Y CA -0.639 57.450 58.100 -0.019 0.000 1.355 52 Y CB 0.723 39.162 38.460 -0.035 0.000 1.193 52 Y HN 0.665 nan 8.280 nan 0.000 0.523 53 Q N 7.357 127.066 119.800 -0.151 0.000 2.509 53 Q HA 0.272 4.610 4.340 -0.002 0.000 0.236 53 Q C 0.923 176.622 176.000 -0.502 0.000 1.073 53 Q CA -0.446 55.191 55.803 -0.276 0.000 0.867 53 Q CB 1.026 29.648 28.738 -0.193 0.000 1.181 53 Q HN 0.809 nan 8.270 nan 0.000 0.526 54 R N 0.900 120.896 120.500 -0.839 0.000 2.105 54 R HA -0.187 4.152 4.340 -0.002 0.000 0.239 54 R C 1.527 177.535 176.300 -0.488 0.000 1.135 54 R CA 1.483 56.995 56.100 -0.981 0.000 0.967 54 R CB 0.154 29.625 30.300 -1.382 0.000 0.861 54 R HN 0.591 nan 8.270 nan 0.000 0.442 55 Q N 0.212 119.821 119.800 -0.317 0.000 2.364 55 Q HA -0.073 4.265 4.340 -0.002 0.000 0.209 55 Q C 1.477 177.427 176.000 -0.084 0.000 0.977 55 Q CA 0.799 56.515 55.803 -0.145 0.000 0.885 55 Q CB 0.146 28.823 28.738 -0.101 0.000 0.941 55 Q HN 0.404 nan 8.270 nan 0.000 0.464 56 L N -0.302 120.859 121.223 -0.102 0.000 2.607 56 L HA 0.161 4.499 4.340 -0.002 0.000 0.228 56 L C 0.659 177.525 176.870 -0.006 0.000 1.123 56 L CA -0.231 54.581 54.840 -0.047 0.000 0.890 56 L CB 0.582 42.608 42.059 -0.056 0.000 1.103 56 L HN -0.108 nan 8.230 nan 0.000 0.468 57 S N -0.458 115.246 115.700 0.006 0.000 2.438 57 S HA 0.178 4.647 4.470 -0.002 0.000 0.316 57 S C 1.194 175.865 174.600 0.119 0.000 1.084 57 S CA -0.472 57.783 58.200 0.092 0.000 1.107 57 S CB 1.285 64.592 63.200 0.178 0.000 0.981 57 S HN 0.309 nan 8.310 nan 0.000 0.466 58 S N 2.991 118.749 115.700 0.096 0.000 2.481 58 S HA -0.074 4.395 4.470 -0.002 0.000 0.231 58 S C 1.363 176.025 174.600 0.103 0.000 0.996 58 S CA 1.016 59.268 58.200 0.087 0.000 0.942 58 S CB -0.657 62.578 63.200 0.058 0.000 0.768 58 S HN 0.844 nan 8.310 nan 0.000 0.520 59 T N -2.202 112.430 114.554 0.130 0.000 3.069 59 T HA 0.230 4.579 4.350 -0.002 0.000 0.252 59 T C 0.207 175.002 174.700 0.158 0.000 1.053 59 T CA -0.621 61.550 62.100 0.119 0.000 0.964 59 T CB -0.689 68.243 68.868 0.106 0.000 1.005 59 T HN 0.432 nan 8.240 nan 0.000 0.532 60 Y N 3.235 123.587 120.300 0.087 0.000 2.511 60 Y HA 0.405 4.953 4.550 -0.002 0.000 0.332 60 Y C 0.074 176.018 175.900 0.074 0.000 1.177 60 Y CA -1.093 57.069 58.100 0.104 0.000 1.422 60 Y CB 0.422 38.925 38.460 0.073 0.000 1.271 60 Y HN 0.047 nan 8.280 nan 0.000 0.550 61 R N 4.688 124.748 120.500 -0.734 0.000 2.513 61 R HA 0.179 4.518 4.340 -0.002 0.000 0.301 61 R C -1.573 174.206 176.300 -0.868 0.000 0.968 61 R CA -1.034 54.680 56.100 -0.644 0.000 0.872 61 R CB 1.229 31.389 30.300 -0.235 0.000 1.177 61 R HN 0.641 nan 8.270 nan 0.000 0.444 62 D N 3.556 123.539 120.400 -0.695 0.000 2.316 62 D HA 0.082 4.721 4.640 -0.002 0.000 0.245 62 D C 0.633 176.872 176.300 -0.101 0.000 1.171 62 D CA -0.191 53.630 54.000 -0.297 0.000 0.856 62 D CB 1.127 41.884 40.800 -0.072 0.000 1.090 62 D HN 0.488 nan 8.370 nan 0.000 0.476 63 L N 3.560 124.773 121.223 -0.017 0.000 2.599 63 L HA 0.160 4.499 4.340 -0.002 0.000 0.230 63 L C 0.887 177.777 176.870 0.034 0.000 1.141 63 L CA -0.069 54.779 54.840 0.014 0.000 0.877 63 L CB -0.202 41.885 42.059 0.046 0.000 1.009 63 L HN 0.487 nan 8.230 nan 0.000 0.447 64 R N 0.885 121.415 120.500 0.048 0.000 3.264 64 R HA -0.206 4.132 4.340 -0.002 0.000 0.251 64 R C -0.090 176.244 176.300 0.056 0.000 0.971 64 R CA 0.607 56.739 56.100 0.053 0.000 0.658 64 R CB -1.623 28.698 30.300 0.035 0.000 1.095 64 R HN 0.255 nan 8.270 nan 0.000 0.443 65 K N -0.090 120.353 120.400 0.073 0.000 2.565 65 K HA 0.418 4.736 4.320 -0.002 0.000 0.251 65 K C -0.098 176.558 176.600 0.093 0.000 0.956 65 K CA -0.119 56.211 56.287 0.072 0.000 0.809 65 K CB 1.742 34.282 32.500 0.067 0.000 1.267 65 K HN 0.180 nan 8.250 nan 0.000 0.438 66 G N 1.430 110.282 108.800 0.086 0.000 2.504 66 G HA2 0.561 4.520 3.960 -0.002 0.000 0.288 66 G HA3 0.561 4.520 3.960 -0.002 0.000 0.288 66 G C -1.211 173.758 174.900 0.115 0.000 1.182 66 G CA -0.489 44.675 45.100 0.107 0.000 0.894 66 G HN 0.451 nan 8.290 nan 0.000 0.521 67 V N 0.266 120.271 119.914 0.152 0.000 3.012 67 V HA 0.704 4.823 4.120 -0.002 0.000 0.307 67 V C -2.098 174.060 176.094 0.107 0.000 1.166 67 V CA -0.995 61.381 62.300 0.127 0.000 0.974 67 V CB 1.996 33.914 31.823 0.158 0.000 1.040 67 V HN 0.854 nan 8.190 nan 0.000 0.428 68 Y N 5.077 125.268 120.300 -0.182 0.000 2.391 68 Y HA 0.807 5.355 4.550 -0.002 0.000 0.341 68 Y C -1.230 174.322 175.900 -0.581 0.000 0.965 68 Y CA -0.796 57.103 58.100 -0.335 0.000 1.067 68 Y CB 2.168 40.507 38.460 -0.202 0.000 1.199 68 Y HN 0.484 nan 8.280 nan 0.000 0.450 69 V N 9.035 127.981 119.914 -1.614 0.000 2.447 69 V HA 0.472 4.590 4.120 -0.002 0.000 0.292 69 V C -2.554 172.543 176.094 -1.662 0.000 1.021 69 V CA -1.506 59.819 62.300 -1.625 0.000 0.850 69 V CB 1.722 32.478 31.823 -1.779 0.000 1.005 69 V HN 0.683 nan 8.190 nan 0.000 0.426 70 P HA 0.600 nan 4.420 nan 0.000 0.293 70 P C -1.746 175.156 177.300 -0.664 0.000 1.291 70 P CA -0.541 62.087 63.100 -0.788 0.000 0.867 70 P CB 1.871 33.283 31.700 -0.479 0.000 1.074 71 Y N -1.140 119.067 120.300 -0.154 0.000 2.662 71 Y HA 0.280 4.829 4.550 -0.002 0.000 0.335 71 Y C 2.262 178.159 175.900 -0.004 0.000 1.066 71 Y CA -0.441 57.636 58.100 -0.038 0.000 1.116 71 Y CB 0.490 38.983 38.460 0.054 0.000 1.308 71 Y HN 0.178 nan 8.280 nan 0.000 0.502 72 T N -0.227 114.442 114.554 0.191 0.000 2.685 72 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 72 T C 0.142 174.904 174.700 0.102 0.000 1.034 72 T CA 1.650 63.809 62.100 0.098 0.000 1.149 72 T CB -0.214 68.693 68.868 0.065 0.000 0.860 72 T HN 0.423 nan 8.240 nan 0.000 0.449 73 Q N -0.591 119.294 119.800 0.142 0.000 2.274 73 Q HA 0.505 4.844 4.340 -0.002 0.000 0.268 73 Q C -0.426 175.689 176.000 0.192 0.000 1.015 73 Q CA -0.396 55.485 55.803 0.130 0.000 0.775 73 Q CB 2.315 31.106 28.738 0.088 0.000 1.256 73 Q HN 0.504 nan 8.270 nan 0.000 0.442 74 G N 2.405 111.329 108.800 0.207 0.000 2.629 74 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.686 74 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.686 74 G C -1.365 173.719 174.900 0.307 0.000 1.232 74 G CA -0.450 44.822 45.100 0.287 0.000 0.803 74 G HN 0.639 nan 8.290 nan 0.000 0.638 75 K N -0.573 119.966 120.400 0.232 0.000 2.607 75 K HA 0.782 5.100 4.320 -0.002 0.000 0.287 75 K C -0.724 175.861 176.600 -0.025 0.000 0.996 75 K CA -1.024 55.247 56.287 -0.028 0.000 0.876 75 K CB 1.734 34.191 32.500 -0.070 0.000 1.496 75 K HN 1.708 nan 8.250 nan 0.000 0.415 76 W N 0.100 121.256 121.300 -0.240 0.000 3.074 76 W HA 0.573 5.232 4.660 -0.002 0.000 0.332 76 W C -1.616 174.860 176.519 -0.071 0.000 1.253 76 W CA -0.635 56.595 57.345 -0.190 0.000 1.180 76 W CB 1.079 30.277 29.460 -0.437 0.000 1.445 76 W HN 0.647 nan 8.180 nan 0.000 0.573 77 E N 0.333 120.821 120.200 0.479 0.000 2.293 77 E HA 0.656 5.005 4.350 -0.002 0.000 0.270 77 E C -0.355 176.541 176.600 0.493 0.000 0.879 77 E CA -0.644 56.006 56.400 0.417 0.000 0.756 77 E CB 2.862 32.729 29.700 0.279 0.000 1.208 77 E HN 0.704 nan 8.360 nan 0.000 0.428 78 G N 1.355 110.427 108.800 0.453 0.000 2.682 78 G HA2 0.432 4.391 3.960 -0.002 0.000 0.303 78 G HA3 0.432 4.391 3.960 -0.002 0.000 0.303 78 G C -1.388 173.651 174.900 0.231 0.000 1.341 78 G CA -0.644 44.641 45.100 0.309 0.000 0.784 78 G HN 0.389 nan 8.290 nan 0.000 0.497 79 E N -0.052 120.252 120.200 0.173 0.000 2.176 79 E HA 0.459 4.807 4.350 -0.002 0.000 0.267 79 E C -0.521 176.187 176.600 0.180 0.000 0.893 79 E CA -0.521 55.974 56.400 0.159 0.000 0.761 79 E CB 2.607 32.386 29.700 0.131 0.000 1.133 79 E HN 0.260 nan 8.360 nan 0.000 0.409 80 L N 2.208 123.536 121.223 0.175 0.000 2.395 80 L HA 0.640 4.979 4.340 -0.002 0.000 0.269 80 L C 0.703 177.686 176.870 0.187 0.000 1.133 80 L CA 0.013 54.959 54.840 0.175 0.000 0.812 80 L CB 0.872 43.018 42.059 0.144 0.000 1.125 80 L HN 0.721 nan 8.230 nan 0.000 0.452 81 G N 0.462 109.384 108.800 0.203 0.000 2.488 81 G HA2 0.565 4.523 3.960 -0.002 0.000 0.301 81 G HA3 0.565 4.523 3.960 -0.002 0.000 0.301 81 G C -1.261 173.741 174.900 0.169 0.000 1.339 81 G CA -0.037 45.164 45.100 0.168 0.000 0.803 81 G HN 0.597 nan 8.290 nan 0.000 0.482 82 T N -2.127 112.491 114.554 0.106 0.000 2.901 82 T HA 0.794 5.142 4.350 -0.002 0.000 0.293 82 T C -1.481 173.332 174.700 0.188 0.000 1.084 82 T CA -0.580 61.608 62.100 0.147 0.000 1.008 82 T CB 2.974 71.894 68.868 0.087 0.000 1.170 82 T HN 0.697 nan 8.240 nan 0.000 0.509 83 D N -0.412 120.111 120.400 0.205 0.000 2.725 83 D HA 0.332 4.970 4.640 -0.002 0.000 0.292 83 D C -1.099 175.302 176.300 0.168 0.000 1.288 83 D CA -0.632 53.496 54.000 0.214 0.000 0.784 83 D CB 1.673 42.660 40.800 0.312 0.000 1.308 83 D HN 0.694 nan 8.370 nan 0.000 0.429 84 L N 0.996 122.306 121.223 0.144 0.000 2.331 84 L HA 0.540 4.878 4.340 -0.002 0.000 0.278 84 L C -0.188 176.756 176.870 0.123 0.000 1.106 84 L CA -0.616 54.292 54.840 0.114 0.000 0.824 84 L CB 1.199 43.310 42.059 0.086 0.000 1.142 84 L HN 0.073 nan 8.230 nan 0.000 0.443 85 V N 2.055 122.051 119.914 0.136 0.000 2.709 85 V HA 0.560 4.678 4.120 -0.002 0.000 0.308 85 V C -0.290 175.874 176.094 0.116 0.000 1.062 85 V CA -0.427 61.959 62.300 0.143 0.000 0.901 85 V CB 2.133 34.096 31.823 0.233 0.000 1.003 85 V HN 0.847 nan 8.190 nan 0.000 0.425 86 S N 3.662 119.404 115.700 0.070 0.000 2.627 86 S HA 0.752 5.220 4.470 -0.002 0.000 0.283 86 S C -0.836 173.779 174.600 0.024 0.000 1.127 86 S CA -0.588 57.641 58.200 0.049 0.000 0.863 86 S CB 2.021 65.235 63.200 0.023 0.000 1.121 86 S HN 0.560 nan 8.310 nan 0.000 0.479 87 I N 2.489 123.070 120.570 0.019 0.000 2.495 87 I HA 0.279 4.447 4.170 -0.002 0.000 0.277 87 I C -2.097 174.001 176.117 -0.031 0.000 1.045 87 I CA -2.176 59.127 61.300 0.005 0.000 1.135 87 I CB 1.846 39.866 38.000 0.032 0.000 1.241 87 I HN 0.381 nan 8.210 nan 0.000 0.469 88 P HA -0.194 nan 4.420 nan 0.000 0.216 88 P C 0.588 177.630 177.300 -0.429 0.000 1.154 88 P CA 1.622 64.567 63.100 -0.259 0.000 0.865 88 P CB 0.046 31.567 31.700 -0.300 0.000 0.789 89 H N -1.593 117.495 119.070 0.031 0.000 2.507 89 H HA 0.512 5.066 4.556 -0.002 0.000 0.281 89 H C 0.926 176.276 175.328 0.036 0.000 1.160 89 H CA 0.011 56.077 56.048 0.031 0.000 0.981 89 H CB 0.103 29.882 29.762 0.029 0.000 1.665 89 H HN 0.106 nan 8.280 nan 0.000 0.554 90 G N 0.951 109.795 108.800 0.072 0.000 3.222 90 G HA2 0.337 4.296 3.960 -0.002 0.000 0.263 90 G HA3 0.337 4.296 3.960 -0.002 0.000 0.263 90 G C -2.640 172.291 174.900 0.052 0.000 1.312 90 G CA -1.416 43.730 45.100 0.077 0.000 0.934 90 G HN -0.091 nan 8.290 nan 0.000 0.577 91 P HA 0.048 nan 4.420 nan 0.000 0.269 91 P C -0.687 176.620 177.300 0.012 0.000 1.215 91 P CA -0.304 62.814 63.100 0.030 0.000 0.780 91 P CB 0.735 32.449 31.700 0.022 0.000 0.898 92 N N 2.074 120.777 118.700 0.004 0.000 2.739 92 N HA 0.194 4.933 4.740 -0.002 0.000 0.266 92 N C -0.545 174.959 175.510 -0.010 0.000 1.168 92 N CA -0.021 53.026 53.050 -0.006 0.000 1.055 92 N CB -0.690 37.793 38.487 -0.006 0.000 1.393 92 N HN 0.239 nan 8.380 nan 0.000 0.514 93 V N -0.601 119.308 119.914 -0.009 0.000 3.206 93 V HA 0.695 4.814 4.120 -0.002 0.000 0.305 93 V C -0.350 175.740 176.094 -0.006 0.000 1.257 93 V CA -0.766 61.524 62.300 -0.017 0.000 1.057 93 V CB 1.903 33.705 31.823 -0.035 0.000 1.075 93 V HN 0.164 nan 8.190 nan 0.000 0.443 94 T N 1.897 116.445 114.554 -0.010 0.000 2.879 94 T HA 0.750 5.098 4.350 -0.002 0.000 0.290 94 T C -0.572 174.124 174.700 -0.007 0.000 0.993 94 T CA -0.249 61.856 62.100 0.008 0.000 0.975 94 T CB 1.378 70.254 68.868 0.013 0.000 0.981 94 T HN 1.649 nan 8.240 nan 0.000 0.439 95 V N 1.404 121.321 119.914 0.004 0.000 2.914 95 V HA 0.757 4.875 4.120 -0.002 0.000 0.314 95 V C -0.437 175.670 176.094 0.022 0.000 1.084 95 V CA -1.499 60.781 62.300 -0.033 0.000 0.963 95 V CB 2.008 33.742 31.823 -0.148 0.000 1.025 95 V HN 0.833 nan 8.190 nan 0.000 0.432 96 R N 2.180 122.686 120.500 0.009 0.000 2.207 96 R HA 0.799 5.137 4.340 -0.002 0.000 0.334 96 R C -0.300 176.035 176.300 0.058 0.000 1.013 96 R CA 0.309 56.440 56.100 0.052 0.000 0.858 96 R CB 0.910 31.232 30.300 0.037 0.000 1.094 96 R HN 1.249 nan 8.270 nan 0.000 0.457 97 A N 3.951 126.855 122.820 0.140 0.000 2.430 97 A HA 0.451 4.770 4.320 -0.002 0.000 0.300 97 A C -1.030 176.704 177.584 0.249 0.000 1.124 97 A CA -1.062 51.086 52.037 0.186 0.000 0.766 97 A CB 1.303 20.490 19.000 0.312 0.000 1.328 97 A HN 0.764 nan 8.150 nan 0.000 0.424 98 N N 0.384 119.235 118.700 0.251 0.000 2.513 98 N HA 0.398 5.136 4.740 -0.002 0.000 0.268 98 N C -0.954 174.755 175.510 0.332 0.000 1.180 98 N CA 0.625 53.821 53.050 0.244 0.000 0.948 98 N CB 0.658 39.268 38.487 0.205 0.000 1.083 98 N HN 0.503 nan 8.380 nan 0.000 0.455 99 I N 0.927 121.635 120.570 0.230 0.000 2.534 99 I HA 0.305 4.473 4.170 -0.002 0.000 0.288 99 I C -0.379 175.784 176.117 0.075 0.000 1.077 99 I CA -0.981 60.370 61.300 0.084 0.000 1.051 99 I CB 1.952 39.957 38.000 0.007 0.000 1.234 99 I HN 0.362 nan 8.210 nan 0.000 0.425 100 A N 5.003 127.810 122.820 -0.023 0.000 2.269 100 A HA 0.775 5.093 4.320 -0.002 0.000 0.302 100 A C 0.198 177.722 177.584 -0.101 0.000 1.266 100 A CA -0.426 51.623 52.037 0.020 0.000 0.894 100 A CB 0.599 19.658 19.000 0.097 0.000 1.147 100 A HN 0.801 nan 8.150 nan 0.000 0.537 101 A N 3.982 126.826 122.820 0.040 0.000 2.310 101 A HA 0.539 4.857 4.320 -0.002 0.000 0.300 101 A C 0.103 177.675 177.584 -0.020 0.000 1.269 101 A CA -0.327 51.739 52.037 0.050 0.000 0.909 101 A CB -0.398 18.659 19.000 0.095 0.000 1.144 101 A HN 0.772 nan 8.150 nan 0.000 0.540 102 I N 3.390 123.889 120.570 -0.117 0.000 2.517 102 I HA 0.057 4.225 4.170 -0.002 0.000 0.285 102 I C 1.575 177.719 176.117 0.045 0.000 1.106 102 I CA 0.435 61.678 61.300 -0.094 0.000 1.402 102 I CB 1.060 38.932 38.000 -0.213 0.000 1.399 102 I HN 0.854 nan 8.210 nan 0.000 0.535 103 T N 1.149 115.761 114.554 0.097 0.000 2.971 103 T HA 0.270 4.619 4.350 -0.002 0.000 0.252 103 T C 0.510 175.277 174.700 0.110 0.000 1.022 103 T CA -0.081 62.065 62.100 0.078 0.000 0.980 103 T CB 0.499 69.407 68.868 0.067 0.000 1.044 103 T HN 0.441 nan 8.240 nan 0.000 0.501 104 E N 1.444 121.747 120.200 0.172 0.000 2.343 104 E HA 0.589 4.938 4.350 -0.002 0.000 0.278 104 E C -1.292 175.457 176.600 0.247 0.000 0.910 104 E CA -0.431 56.080 56.400 0.185 0.000 0.757 104 E CB 2.426 32.217 29.700 0.152 0.000 1.218 104 E HN 0.443 nan 8.360 nan 0.000 0.435 105 S N 0.808 116.663 115.700 0.258 0.000 2.570 105 S HA 0.656 5.125 4.470 -0.002 0.000 0.270 105 S C -1.509 173.242 174.600 0.253 0.000 1.149 105 S CA -0.952 57.405 58.200 0.262 0.000 0.837 105 S CB 2.500 65.845 63.200 0.242 0.000 1.124 105 S HN 0.345 nan 8.310 nan 0.000 0.465 106 D N 0.268 120.809 120.400 0.236 0.000 2.602 106 D HA 0.407 5.045 4.640 -0.002 0.000 0.245 106 D C -0.880 175.559 176.300 0.233 0.000 1.325 106 D CA -0.389 53.741 54.000 0.217 0.000 0.952 106 D CB 0.809 41.711 40.800 0.170 0.000 1.317 106 D HN 0.727 nan 8.370 nan 0.000 0.577 107 K N 2.198 122.744 120.400 0.243 0.000 3.069 107 K HA -0.255 4.064 4.320 -0.002 0.000 0.267 107 K C 0.045 176.784 176.600 0.232 0.000 1.082 107 K CA 0.590 57.012 56.287 0.224 0.000 0.782 107 K CB -1.251 31.354 32.500 0.174 0.000 1.230 107 K HN 0.454 nan 8.250 nan 0.000 0.488 108 F N 0.145 120.111 119.950 0.025 0.000 2.390 108 F HA 0.269 4.795 4.527 -0.002 0.000 0.281 108 F C 0.684 176.390 175.800 -0.157 0.000 1.016 108 F CA 0.016 57.955 58.000 -0.101 0.000 1.286 108 F CB 0.293 39.145 39.000 -0.247 0.000 1.134 108 F HN -0.048 nan 8.300 nan 0.000 0.597 109 F N 1.968 121.876 119.950 -0.069 0.000 2.459 109 F HA 0.278 4.803 4.527 -0.002 0.000 0.346 109 F C 0.073 175.698 175.800 -0.292 0.000 1.128 109 F CA -0.084 57.643 58.000 -0.456 0.000 1.268 109 F CB 0.307 39.039 39.000 -0.446 0.000 1.161 109 F HN -0.263 nan 8.300 nan 0.000 0.583 110 I N 2.301 122.592 120.570 -0.465 0.000 2.433 110 I HA 0.139 4.308 4.170 -0.002 0.000 0.292 110 I C -0.051 175.635 176.117 -0.720 0.000 1.001 110 I CA -0.730 60.282 61.300 -0.479 0.000 1.119 110 I CB 1.553 39.333 38.000 -0.367 0.000 1.289 110 I HN 0.599 nan 8.210 nan 0.000 0.438 111 N N 4.474 122.481 118.700 -1.155 0.000 2.411 111 N HA -0.020 4.719 4.740 -0.002 0.000 0.261 111 N C 1.101 176.282 175.510 -0.548 0.000 1.248 111 N CA 1.170 53.515 53.050 -1.176 0.000 0.885 111 N CB 0.539 38.280 38.487 -1.244 0.000 1.062 111 N HN 1.000 nan 8.380 nan 0.000 0.471 112 G N 1.848 110.411 108.800 -0.395 0.000 2.189 112 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.267 112 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.267 112 G C 0.942 175.670 174.900 -0.287 0.000 0.975 112 G CA 0.787 45.721 45.100 -0.277 0.000 0.644 112 G HN 0.796 nan 8.290 nan 0.000 0.537 113 S N 0.028 115.485 115.700 -0.405 0.000 2.447 113 S HA -0.020 4.448 4.470 -0.002 0.000 0.233 113 S C 1.401 175.791 174.600 -0.351 0.000 1.006 113 S CA 1.331 59.314 58.200 -0.361 0.000 0.957 113 S CB -0.226 62.557 63.200 -0.696 0.000 0.773 113 S HN 1.613 nan 8.310 nan 0.000 0.507 114 N N 0.668 119.071 118.700 -0.495 0.000 2.800 114 N HA -0.126 4.612 4.740 -0.002 0.000 0.250 114 N C -0.419 174.697 175.510 -0.657 0.000 1.078 114 N CA 1.479 54.212 53.050 -0.527 0.000 0.804 114 N CB -1.848 36.436 38.487 -0.338 0.000 1.135 114 N HN 0.899 nan 8.380 nan 0.000 0.565 115 W N -0.755 120.198 121.300 -0.578 0.000 2.689 115 W HA 0.672 5.331 4.660 -0.003 0.000 0.340 115 W C 0.106 176.477 176.519 -0.247 0.000 1.060 115 W CA -0.690 56.359 57.345 -0.493 0.000 1.218 115 W CB 0.610 29.840 29.460 -0.383 0.000 1.410 115 W HN -0.043 nan 8.180 nan 0.000 0.528 116 E N 1.546 121.849 120.200 0.172 0.000 2.562 116 E HA 0.340 4.688 4.350 -0.002 0.000 0.214 116 E C 0.600 177.388 176.600 0.313 0.000 0.979 116 E CA 0.013 56.462 56.400 0.081 0.000 1.002 116 E CB 1.451 31.123 29.700 -0.047 0.000 1.048 116 E HN 0.629 nan 8.360 nan 0.000 0.488 117 G N 0.227 109.293 108.800 0.442 0.000 2.645 117 G HA2 0.628 4.586 3.960 -0.002 0.000 0.292 117 G HA3 0.628 4.586 3.960 -0.002 0.000 0.292 117 G C -1.789 173.215 174.900 0.175 0.000 1.415 117 G CA -0.709 44.562 45.100 0.285 0.000 0.785 117 G HN 0.069 nan 8.290 nan 0.000 0.483 118 I N -0.334 120.294 120.570 0.096 0.000 2.619 118 I HA 0.639 4.807 4.170 -0.002 0.000 0.292 118 I C -1.588 174.631 176.117 0.171 0.000 1.100 118 I CA -1.205 60.114 61.300 0.031 0.000 1.043 118 I CB 2.104 40.189 38.000 0.141 0.000 1.239 118 I HN 0.446 nan 8.210 nan 0.000 0.420 119 L N 8.030 129.300 121.223 0.079 0.000 2.297 119 L HA 0.613 4.951 4.340 -0.002 0.000 0.277 119 L C 0.094 176.982 176.870 0.030 0.000 1.040 119 L CA -0.081 54.803 54.840 0.072 0.000 0.867 119 L CB 0.730 42.702 42.059 -0.145 0.000 1.244 119 L HN 0.644 nan 8.230 nan 0.000 0.433 120 G N 5.045 113.924 108.800 0.133 0.000 2.372 120 G HA2 0.338 4.297 3.960 -0.002 0.000 0.286 120 G HA3 0.338 4.297 3.960 -0.002 0.000 0.286 120 G C 0.487 175.413 174.900 0.043 0.000 1.153 120 G CA -0.367 44.798 45.100 0.108 0.000 0.985 120 G HN 0.735 nan 8.290 nan 0.000 0.429 121 L N 2.028 123.229 121.223 -0.036 0.000 2.607 121 L HA 0.250 4.589 4.340 -0.002 0.000 0.228 121 L C 1.908 178.766 176.870 -0.020 0.000 1.123 121 L CA -0.151 54.622 54.840 -0.111 0.000 0.890 121 L CB -0.080 41.724 42.059 -0.426 0.000 1.103 121 L HN 0.586 nan 8.230 nan 0.000 0.468 122 A N -0.859 121.927 122.820 -0.057 0.000 2.260 122 A HA 0.371 4.690 4.320 -0.002 0.000 0.278 122 A C -0.648 176.717 177.584 -0.366 0.000 1.269 122 A CA -0.177 51.649 52.037 -0.352 0.000 0.824 122 A CB 0.010 18.868 19.000 -0.237 0.000 1.238 122 A HN 0.108 nan 8.150 nan 0.000 0.507 123 Y N -1.329 118.864 120.300 -0.178 0.000 2.300 123 Y HA 0.388 4.936 4.550 -0.003 0.000 0.328 123 Y C 1.676 177.564 175.900 -0.020 0.000 1.270 123 Y CA 0.275 58.342 58.100 -0.056 0.000 1.352 123 Y CB 0.751 39.186 38.460 -0.043 0.000 1.286 123 Y HN 0.689 nan 8.280 nan 0.000 0.536 124 A N 1.118 124.057 122.820 0.198 0.000 1.997 124 A HA -0.302 4.016 4.320 -0.002 0.000 0.221 124 A C 1.993 179.631 177.584 0.091 0.000 1.172 124 A CA 2.066 54.175 52.037 0.121 0.000 0.645 124 A CB -0.722 18.347 19.000 0.115 0.000 0.813 124 A HN 0.883 nan 8.150 nan 0.000 0.454 125 E N 0.751 121.019 120.200 0.112 0.000 2.219 125 E HA -0.191 4.157 4.350 -0.002 0.000 0.198 125 E C 1.389 178.029 176.600 0.067 0.000 0.998 125 E CA 1.721 58.173 56.400 0.087 0.000 0.818 125 E CB -0.476 29.291 29.700 0.112 0.000 0.741 125 E HN 0.831 nan 8.360 nan 0.000 0.477 126 I N -2.953 117.626 120.570 0.015 0.000 3.974 126 I HA 0.523 4.692 4.170 -0.002 0.000 0.334 126 I C 0.518 176.589 176.117 -0.077 0.000 1.437 126 I CA -0.471 60.781 61.300 -0.080 0.000 1.113 126 I CB 0.243 38.039 38.000 -0.340 0.000 1.063 126 I HN 0.032 nan 8.210 nan 0.000 0.400 127 A N 1.940 124.750 122.820 -0.017 0.000 2.371 127 A HA 0.641 4.960 4.320 -0.002 0.000 0.257 127 A C 0.066 177.640 177.584 -0.016 0.000 1.089 127 A CA -0.336 51.702 52.037 0.001 0.000 0.794 127 A CB 0.453 19.483 19.000 0.051 0.000 1.029 127 A HN 0.331 nan 8.150 nan 0.000 0.488 128 R N 1.470 121.950 120.500 -0.034 0.000 2.604 128 R HA 0.389 4.727 4.340 -0.002 0.000 0.287 128 R C -2.289 174.017 176.300 0.010 0.000 0.970 128 R CA -2.379 53.691 56.100 -0.049 0.000 0.946 128 R CB 0.399 30.608 30.300 -0.152 0.000 1.127 128 R HN 0.392 nan 8.270 nan 0.000 0.473 129 P HA -0.087 nan 4.420 nan 0.000 0.221 129 P C -0.652 176.654 177.300 0.010 0.000 1.150 129 P CA 1.216 64.323 63.100 0.011 0.000 0.800 129 P CB 0.385 32.102 31.700 0.030 0.000 0.787 130 D N -3.859 116.554 120.400 0.021 0.000 2.779 130 D HA 0.058 4.696 4.640 -0.002 0.000 0.331 130 D C -0.483 175.837 176.300 0.032 0.000 1.331 130 D CA -0.671 53.342 54.000 0.022 0.000 0.866 130 D CB -0.482 40.331 40.800 0.022 0.000 1.409 130 D HN -0.241 nan 8.370 nan 0.000 0.486 131 D N -0.989 119.431 120.400 0.033 0.000 2.392 131 D HA -0.069 4.570 4.640 -0.002 0.000 0.228 131 D C 1.245 177.572 176.300 0.046 0.000 1.003 131 D CA 0.883 54.908 54.000 0.042 0.000 0.917 131 D CB -0.311 40.512 40.800 0.039 0.000 0.890 131 D HN 0.287 nan 8.370 nan 0.000 0.532 132 S N -0.553 115.172 115.700 0.042 0.000 2.496 132 S HA -0.023 4.446 4.470 -0.002 0.000 0.224 132 S C 0.876 175.508 174.600 0.053 0.000 0.996 132 S CA -0.489 57.736 58.200 0.042 0.000 0.927 132 S CB -0.400 62.821 63.200 0.035 0.000 0.774 132 S HN 0.239 nan 8.310 nan 0.000 0.524 133 L N 3.518 124.779 121.223 0.063 0.000 2.401 133 L HA 0.350 4.688 4.340 -0.002 0.000 0.283 133 L C 0.228 177.153 176.870 0.091 0.000 1.151 133 L CA -0.263 54.625 54.840 0.081 0.000 0.942 133 L CB -0.261 41.854 42.059 0.092 0.000 1.283 133 L HN 0.301 nan 8.230 nan 0.000 0.442 134 E N 6.151 126.401 120.200 0.083 0.000 2.585 134 E HA 0.037 4.386 4.350 -0.002 0.000 0.252 134 E C -2.142 174.524 176.600 0.109 0.000 0.981 134 E CA -1.201 55.248 56.400 0.082 0.000 0.943 134 E CB 0.530 30.264 29.700 0.057 0.000 0.923 134 E HN 0.427 nan 8.360 nan 0.000 0.486 135 P HA -0.023 nan 4.420 nan 0.000 0.272 135 P C -0.112 177.275 177.300 0.145 0.000 1.230 135 P CA -0.234 62.958 63.100 0.153 0.000 0.788 135 P CB 0.379 32.159 31.700 0.133 0.000 0.949 136 F N 1.800 121.772 119.950 0.038 0.000 2.065 136 F HA -0.242 4.284 4.527 -0.002 0.000 0.298 136 F C 1.986 177.755 175.800 -0.052 0.000 1.112 136 F CA 1.600 59.561 58.000 -0.066 0.000 1.212 136 F CB -0.738 38.105 39.000 -0.261 0.000 0.975 136 F HN 0.217 nan 8.300 nan 0.000 0.476 137 F N 1.346 121.241 119.950 -0.092 0.000 2.171 137 F HA -0.188 4.337 4.527 -0.002 0.000 0.300 137 F C 2.027 177.728 175.800 -0.165 0.000 1.090 137 F CA 2.205 60.107 58.000 -0.165 0.000 1.293 137 F CB -0.747 38.225 39.000 -0.046 0.000 1.013 137 F HN 0.032 nan 8.300 nan 0.000 0.486 138 D N -1.019 119.395 120.400 0.023 0.000 2.117 138 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 138 D C 2.385 178.601 176.300 -0.140 0.000 0.987 138 D CA 1.728 55.726 54.000 -0.002 0.000 0.829 138 D CB -0.205 40.636 40.800 0.069 0.000 0.961 138 D HN 0.157 nan 8.370 nan 0.000 0.460 139 S N 0.158 115.729 115.700 -0.216 0.000 2.368 139 S HA -0.125 4.344 4.470 -0.002 0.000 0.225 139 S C 1.787 176.169 174.600 -0.364 0.000 1.030 139 S CA 0.370 58.419 58.200 -0.252 0.000 0.999 139 S CB -0.292 62.751 63.200 -0.262 0.000 0.844 139 S HN 0.179 nan 8.310 nan 0.000 0.459 140 L N 1.979 122.831 121.223 -0.618 0.000 2.012 140 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 140 L C 2.180 178.803 176.870 -0.411 0.000 1.073 140 L CA 1.664 56.132 54.840 -0.620 0.000 0.748 140 L CB -0.712 40.816 42.059 -0.884 0.000 0.891 140 L HN 0.137 nan 8.230 nan 0.000 0.431 141 V N -0.337 119.327 119.914 -0.417 0.000 2.427 141 V HA -0.266 3.852 4.120 -0.002 0.000 0.248 141 V C 2.554 178.599 176.094 -0.080 0.000 1.051 141 V CA 1.994 64.154 62.300 -0.233 0.000 1.048 141 V CB -0.661 31.055 31.823 -0.178 0.000 0.666 141 V HN 0.471 nan 8.190 nan 0.000 0.456 142 K N -0.168 120.183 120.400 -0.082 0.000 2.025 142 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 142 K C 2.175 178.780 176.600 0.007 0.000 1.049 142 K CA 1.485 57.766 56.287 -0.010 0.000 0.933 142 K CB -0.199 32.285 32.500 -0.027 0.000 0.714 142 K HN 0.520 nan 8.250 nan 0.000 0.438 143 Q N 0.312 120.076 119.800 -0.061 0.000 2.311 143 Q HA -0.032 4.307 4.340 -0.002 0.000 0.203 143 Q C 0.826 176.779 176.000 -0.078 0.000 0.954 143 Q CA 0.953 56.714 55.803 -0.070 0.000 0.885 143 Q CB 0.380 29.061 28.738 -0.095 0.000 0.963 143 Q HN 0.362 nan 8.270 nan 0.000 0.471 144 T N -3.939 110.579 114.554 -0.061 0.000 2.888 144 T HA 0.283 4.631 4.350 -0.002 0.000 0.288 144 T C -0.204 174.550 174.700 0.090 0.000 1.063 144 T CA -0.820 61.248 62.100 -0.052 0.000 1.010 144 T CB 1.291 70.113 68.868 -0.077 0.000 1.214 144 T HN 0.119 nan 8.240 nan 0.000 0.533 145 H N -0.487 118.544 119.070 -0.065 0.000 2.469 145 H HA 0.411 4.965 4.556 -0.002 0.000 0.286 145 H C 0.061 175.362 175.328 -0.044 0.000 1.106 145 H CA -0.639 55.379 56.048 -0.050 0.000 1.055 145 H CB 0.512 30.257 29.762 -0.029 0.000 1.618 145 H HN 0.286 nan 8.280 nan 0.000 0.559 146 V N 3.268 123.201 119.914 0.032 0.000 2.681 146 V HA -0.086 4.033 4.120 -0.002 0.000 0.306 146 V C -1.782 174.316 176.094 0.007 0.000 1.077 146 V CA -0.685 61.613 62.300 -0.003 0.000 1.224 146 V CB 0.282 32.054 31.823 -0.085 0.000 0.879 146 V HN 0.308 nan 8.190 nan 0.000 0.494 147 P HA -0.013 nan 4.420 nan 0.000 0.266 147 P C -0.014 177.377 177.300 0.152 0.000 1.193 147 P CA -0.011 63.134 63.100 0.075 0.000 0.770 147 P CB 0.256 32.008 31.700 0.086 0.000 0.836 148 N N 3.373 122.170 118.700 0.161 0.000 3.103 148 N HA 0.175 4.913 4.740 -0.002 0.000 0.305 148 N C -0.744 174.978 175.510 0.354 0.000 1.232 148 N CA 0.100 53.333 53.050 0.306 0.000 1.190 148 N CB -1.238 37.374 38.487 0.209 0.000 1.461 148 N HN 0.322 nan 8.380 nan 0.000 0.538 149 L N -1.284 120.204 121.223 0.442 0.000 2.789 149 L HA 0.653 4.992 4.340 -0.002 0.000 0.258 149 L C -1.768 175.285 176.870 0.305 0.000 0.966 149 L CA -1.185 53.785 54.840 0.216 0.000 0.916 149 L CB 0.984 43.087 42.059 0.074 0.000 1.475 149 L HN -0.004 nan 8.230 nan 0.000 0.418 150 F N 0.076 120.010 119.950 -0.025 0.000 2.626 150 F HA 0.954 5.479 4.527 -0.002 0.000 0.311 150 F C -0.752 175.039 175.800 -0.016 0.000 1.088 150 F CA -0.392 57.598 58.000 -0.015 0.000 0.949 150 F CB 1.646 40.546 39.000 -0.166 0.000 1.322 150 F HN 0.712 nan 8.300 nan 0.000 0.461 151 S N 1.629 117.414 115.700 0.142 0.000 2.548 151 S HA 0.868 5.337 4.470 -0.002 0.000 0.286 151 S C -1.521 173.162 174.600 0.137 0.000 1.098 151 S CA -0.832 57.331 58.200 -0.063 0.000 0.930 151 S CB 1.919 64.939 63.200 -0.301 0.000 1.070 151 S HN 0.848 nan 8.310 nan 0.000 0.480 152 L N 1.694 122.956 121.223 0.064 0.000 2.385 152 L HA 0.574 4.912 4.340 -0.002 0.000 0.273 152 L C -0.440 176.551 176.870 0.203 0.000 0.990 152 L CA -0.409 54.523 54.840 0.155 0.000 0.821 152 L CB 2.115 44.257 42.059 0.138 0.000 1.279 152 L HN 0.759 nan 8.230 nan 0.000 0.412 153 Q N 4.613 124.540 119.800 0.211 0.000 2.413 153 Q HA 0.500 4.838 4.340 -0.002 0.000 0.258 153 Q C -1.661 174.310 176.000 -0.049 0.000 1.037 153 Q CA -0.533 55.370 55.803 0.166 0.000 0.764 153 Q CB 1.325 30.141 28.738 0.131 0.000 1.217 153 Q HN 0.609 nan 8.270 nan 0.000 0.490 154 L N 3.188 124.311 121.223 -0.166 0.000 2.289 154 L HA 0.524 4.863 4.340 -0.002 0.000 0.285 154 L C -0.659 176.063 176.870 -0.247 0.000 1.049 154 L CA -0.881 53.663 54.840 -0.494 0.000 0.804 154 L CB 1.424 43.004 42.059 -0.798 0.000 1.195 154 L HN 0.653 nan 8.230 nan 0.000 0.428 155 c N 2.744 121.271 118.600 -0.121 0.000 2.271 155 c HA 0.579 5.148 4.570 -0.002 0.000 0.323 155 c C 0.937 175.084 174.090 0.095 0.000 1.245 155 c CA -0.963 55.371 56.329 0.009 0.000 1.548 155 c CB 0.347 42.858 42.510 0.003 0.000 2.214 155 c HN 0.926 nan 8.230 nan 0.000 0.477 156 G N 1.694 110.520 108.800 0.043 0.000 2.395 156 G HA2 0.478 4.436 3.960 -0.002 0.000 0.283 156 G HA3 0.478 4.436 3.960 -0.002 0.000 0.283 156 G C 0.772 175.592 174.900 -0.134 0.000 1.178 156 G CA 0.226 45.330 45.100 0.006 0.000 0.837 156 G HN 0.996 nan 8.290 nan 0.000 0.518 157 A N 1.136 123.788 122.820 -0.279 0.000 1.929 157 A HA 0.385 4.703 4.320 -0.002 0.000 0.216 157 A C 2.169 179.353 177.584 -0.666 0.000 1.176 157 A CA 1.881 53.550 52.037 -0.614 0.000 0.628 157 A CB -0.546 17.835 19.000 -1.032 0.000 0.816 157 A HN 2.300 nan 8.150 nan 0.000 0.444 158 G N -2.707 105.862 108.800 -0.387 0.000 2.176 158 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.232 158 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.232 158 G C 0.129 175.110 174.900 0.135 0.000 0.986 158 G CA 0.332 45.379 45.100 -0.087 0.000 0.643 158 G HN 1.468 nan 8.290 nan 0.000 0.522 159 F N -1.506 118.483 119.950 0.065 0.000 2.711 159 F HA 0.829 5.354 4.527 -0.003 0.000 0.313 159 F C -2.653 173.148 175.800 0.002 0.000 1.141 159 F CA -2.519 55.504 58.000 0.039 0.000 0.941 159 F CB 0.498 39.516 39.000 0.031 0.000 1.349 159 F HN -0.006 nan 8.300 nan 0.000 0.464 160 P HA 0.388 nan 4.420 nan 0.000 0.275 160 P C -1.271 176.124 177.300 0.158 0.000 1.228 160 P CA -0.125 63.033 63.100 0.096 0.000 0.786 160 P CB 1.726 33.453 31.700 0.046 0.000 0.927 161 L N 2.647 123.901 121.223 0.053 0.000 2.356 161 L HA 0.385 4.724 4.340 -0.002 0.000 0.277 161 L C 1.200 178.087 176.870 0.028 0.000 0.996 161 L CA -0.803 54.072 54.840 0.058 0.000 0.822 161 L CB 1.551 43.607 42.059 -0.006 0.000 1.256 161 L HN 0.478 nan 8.230 nan 0.000 0.413 162 N N 1.474 120.196 118.700 0.036 0.000 2.364 162 N HA 0.049 4.788 4.740 -0.002 0.000 0.264 162 N C 0.509 176.023 175.510 0.007 0.000 1.263 162 N CA -0.703 52.356 53.050 0.015 0.000 0.959 162 N CB 0.994 39.490 38.487 0.016 0.000 1.204 162 N HN 0.570 nan 8.380 nan 0.000 0.550 163 Q N 0.540 120.339 119.800 -0.001 0.000 2.045 163 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 163 Q C 2.134 178.141 176.000 0.011 0.000 0.991 163 Q CA 3.070 58.871 55.803 -0.003 0.000 0.851 163 Q CB -0.417 28.319 28.738 -0.005 0.000 0.911 163 Q HN 0.803 nan 8.270 nan 0.000 0.418 164 S N -0.719 114.990 115.700 0.016 0.000 2.402 164 S HA -0.149 4.320 4.470 -0.002 0.000 0.229 164 S C 1.708 176.323 174.600 0.025 0.000 1.021 164 S CA 1.181 59.394 58.200 0.022 0.000 0.974 164 S CB -0.358 62.854 63.200 0.021 0.000 0.800 164 S HN 0.496 nan 8.310 nan 0.000 0.484 165 E N 0.843 121.060 120.200 0.027 0.000 2.106 165 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 165 E C 2.021 178.635 176.600 0.024 0.000 0.984 165 E CA 1.152 57.574 56.400 0.036 0.000 0.806 165 E CB -0.242 29.494 29.700 0.060 0.000 0.750 165 E HN 0.440 nan 8.360 nan 0.000 0.458 166 V N 1.248 121.170 119.914 0.013 0.000 2.548 166 V HA -0.193 3.925 4.120 -0.002 0.000 0.249 166 V C 2.179 178.283 176.094 0.017 0.000 1.055 166 V CA 1.182 63.481 62.300 -0.002 0.000 1.065 166 V CB -0.353 31.464 31.823 -0.010 0.000 0.681 166 V HN 0.259 nan 8.190 nan 0.000 0.462 167 L N 0.328 121.572 121.223 0.035 0.000 2.141 167 L HA -0.004 4.334 4.340 -0.002 0.000 0.209 167 L C 2.180 179.072 176.870 0.037 0.000 1.094 167 L CA 1.369 56.242 54.840 0.055 0.000 0.763 167 L CB -0.463 41.627 42.059 0.052 0.000 0.908 167 L HN 0.353 nan 8.230 nan 0.000 0.437 168 A N -0.743 122.092 122.820 0.025 0.000 2.462 168 A HA 0.283 4.601 4.320 -0.002 0.000 0.261 168 A C 0.631 178.220 177.584 0.009 0.000 1.323 168 A CA 0.062 52.109 52.037 0.018 0.000 0.913 168 A CB -0.247 18.765 19.000 0.020 0.000 1.028 168 A HN 0.354 nan 8.150 nan 0.000 0.511 169 S N -1.628 114.071 115.700 -0.001 0.000 2.632 169 S HA 0.686 5.154 4.470 -0.002 0.000 0.289 169 S C -0.630 173.951 174.600 -0.032 0.000 1.115 169 S CA -0.709 57.485 58.200 -0.009 0.000 0.889 169 S CB 1.477 64.677 63.200 -0.001 0.000 1.116 169 S HN 0.136 nan 8.310 nan 0.000 0.486 170 V N 1.640 121.536 119.914 -0.030 0.000 2.498 170 V HA 0.514 4.633 4.120 -0.002 0.000 0.279 170 V C 1.363 177.443 176.094 -0.023 0.000 1.048 170 V CA 0.315 62.591 62.300 -0.040 0.000 0.967 170 V CB 0.987 32.789 31.823 -0.034 0.000 0.988 170 V HN 1.202 nan 8.190 nan 0.000 0.473 171 G N 2.459 111.248 108.800 -0.018 0.000 2.887 171 G HA2 0.567 4.525 3.960 -0.002 0.000 0.211 171 G HA3 0.567 4.525 3.960 -0.002 0.000 0.211 171 G C 0.513 175.492 174.900 0.131 0.000 1.152 171 G CA 0.620 45.777 45.100 0.094 0.000 0.769 171 G HN 1.279 nan 8.290 nan 0.000 0.541 172 G N -1.064 107.749 108.800 0.022 0.000 2.332 172 G HA2 0.391 4.349 3.960 -0.002 0.000 0.265 172 G HA3 0.391 4.349 3.960 -0.002 0.000 0.265 172 G C -1.391 173.501 174.900 -0.013 0.000 1.329 172 G CA -0.035 45.054 45.100 -0.018 0.000 0.949 172 G HN 0.641 nan 8.290 nan 0.000 0.476 173 S N -0.454 115.249 115.700 0.004 0.000 2.540 173 S HA 0.702 5.170 4.470 -0.002 0.000 0.275 173 S C -0.589 174.061 174.600 0.085 0.000 1.123 173 S CA -0.422 57.804 58.200 0.044 0.000 0.907 173 S CB 1.715 64.952 63.200 0.062 0.000 1.081 173 S HN 0.930 nan 8.310 nan 0.000 0.476 174 M N 4.432 124.085 119.600 0.088 0.000 2.046 174 M HA 0.493 4.971 4.480 -0.002 0.000 0.309 174 M C -1.769 174.624 176.300 0.154 0.000 0.935 174 M CA -0.650 54.719 55.300 0.115 0.000 0.915 174 M CB 0.244 32.873 32.600 0.049 0.000 1.474 174 M HN 0.439 nan 8.290 nan 0.000 0.415 175 I N 6.689 127.386 120.570 0.213 0.000 2.301 175 I HA 0.249 4.418 4.170 -0.002 0.000 0.292 175 I C -0.190 176.076 176.117 0.249 0.000 1.046 175 I CA -0.324 61.104 61.300 0.213 0.000 1.282 175 I CB 0.328 38.475 38.000 0.246 0.000 1.409 175 I HN 0.730 nan 8.210 nan 0.000 0.484 176 I N 5.711 126.418 120.570 0.228 0.000 2.301 176 I HA 0.359 4.527 4.170 -0.002 0.000 0.292 176 I C 1.146 177.419 176.117 0.260 0.000 1.046 176 I CA 0.107 61.585 61.300 0.295 0.000 1.282 176 I CB 0.774 38.914 38.000 0.233 0.000 1.409 176 I HN 0.865 nan 8.210 nan 0.000 0.484 177 G N 3.826 112.827 108.800 0.334 0.000 2.144 177 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.218 177 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.218 177 G C 0.171 175.178 174.900 0.179 0.000 0.988 177 G CA -0.302 44.943 45.100 0.241 0.000 0.659 177 G HN 1.153 nan 8.290 nan 0.000 0.522 178 G N -1.263 107.647 108.800 0.184 0.000 2.427 178 G HA2 0.609 4.567 3.960 -0.002 0.000 0.306 178 G HA3 0.609 4.567 3.960 -0.002 0.000 0.306 178 G C -1.494 173.510 174.900 0.174 0.000 1.280 178 G CA -0.331 44.858 45.100 0.149 0.000 0.837 178 G HN 0.780 nan 8.290 nan 0.000 0.482 179 I N 0.631 121.319 120.570 0.197 0.000 2.569 179 I HA 0.414 4.583 4.170 -0.002 0.000 0.296 179 I C -1.371 174.938 176.117 0.320 0.000 1.028 179 I CA -0.717 60.776 61.300 0.322 0.000 1.082 179 I CB 2.454 40.656 38.000 0.336 0.000 1.264 179 I HN 0.388 nan 8.210 nan 0.000 0.429 180 D N 4.303 124.937 120.400 0.391 0.000 2.481 180 D HA 0.247 4.885 4.640 -0.002 0.000 0.246 180 D C 0.604 177.057 176.300 0.254 0.000 1.109 180 D CA -0.339 53.783 54.000 0.204 0.000 0.845 180 D CB 0.980 41.839 40.800 0.098 0.000 1.160 180 D HN 0.619 nan 8.370 nan 0.000 0.534 181 H N 1.221 120.315 119.070 0.040 0.000 2.518 181 H HA -0.097 4.458 4.556 -0.002 0.000 0.289 181 H C 1.931 177.037 175.328 -0.370 0.000 1.051 181 H CA 0.904 56.825 56.048 -0.213 0.000 1.280 181 H CB 0.581 30.222 29.762 -0.201 0.000 1.380 181 H HN 0.322 nan 8.280 nan 0.000 0.566 182 S N 0.683 116.327 115.700 -0.093 0.000 2.522 182 S HA -0.011 4.458 4.470 -0.002 0.000 0.227 182 S C 1.710 176.207 174.600 -0.172 0.000 0.986 182 S CA 0.247 58.369 58.200 -0.130 0.000 0.929 182 S CB -0.248 62.905 63.200 -0.078 0.000 0.769 182 S HN 0.358 nan 8.310 nan 0.000 0.529 183 L N 0.204 121.280 121.223 -0.245 0.000 2.558 183 L HA 0.314 4.653 4.340 -0.002 0.000 0.225 183 L C 0.505 177.252 176.870 -0.206 0.000 1.128 183 L CA -0.139 54.497 54.840 -0.341 0.000 0.868 183 L CB -0.454 41.142 42.059 -0.772 0.000 1.006 183 L HN 0.585 nan 8.230 nan 0.000 0.454 184 Y N -2.208 117.938 120.300 -0.257 0.000 2.655 184 Y HA 0.694 5.243 4.550 -0.003 0.000 0.336 184 Y C -0.422 175.453 175.900 -0.043 0.000 1.154 184 Y CA -1.521 56.522 58.100 -0.095 0.000 1.055 184 Y CB 0.987 39.450 38.460 0.006 0.000 1.295 184 Y HN -0.107 nan 8.280 nan 0.000 0.465 185 T N -1.142 113.486 114.554 0.123 0.000 2.906 185 T HA 0.788 5.137 4.350 -0.002 0.000 0.295 185 T C 0.275 175.070 174.700 0.158 0.000 1.075 185 T CA -0.296 61.813 62.100 0.016 0.000 1.005 185 T CB 1.099 69.980 68.868 0.023 0.000 1.136 185 T HN 2.372 nan 8.240 nan 0.000 0.498 186 G N 1.494 110.344 108.800 0.085 0.000 2.693 186 G HA2 0.105 4.064 3.960 -0.002 0.000 0.226 186 G HA3 0.105 4.064 3.960 -0.002 0.000 0.226 186 G C -0.051 174.959 174.900 0.183 0.000 1.354 186 G CA -0.136 45.039 45.100 0.124 0.000 0.873 186 G HN 2.091 nan 8.290 nan 0.000 0.562 187 S N -1.140 114.646 115.700 0.143 0.000 2.690 187 S HA 0.786 5.254 4.470 -0.002 0.000 0.291 187 S C 0.071 174.648 174.600 -0.038 0.000 1.138 187 S CA -0.792 57.435 58.200 0.046 0.000 1.013 187 S CB 1.881 65.017 63.200 -0.107 0.000 1.053 187 S HN 0.968 nan 8.310 nan 0.000 0.539 188 L N 1.360 122.437 121.223 -0.243 0.000 2.305 188 L HA 0.432 4.770 4.340 -0.002 0.000 0.281 188 L C -1.090 175.419 176.870 -0.601 0.000 1.085 188 L CA -0.432 54.135 54.840 -0.454 0.000 0.813 188 L CB 0.575 42.272 42.059 -0.603 0.000 1.157 188 L HN 0.726 nan 8.230 nan 0.000 0.436 189 W N 2.700 123.575 121.300 -0.709 0.000 2.587 189 W HA 0.447 5.106 4.660 -0.002 0.000 0.324 189 W C -0.741 175.162 176.519 -1.026 0.000 1.040 189 W CA -0.236 56.544 57.345 -0.941 0.000 1.222 189 W CB 1.158 29.693 29.460 -1.541 0.000 1.381 189 W HN 0.208 nan 8.180 nan 0.000 0.483 190 Y N 1.597 121.715 120.300 -0.304 0.000 2.387 190 Y HA 0.538 5.086 4.550 -0.002 0.000 0.336 190 Y C 0.620 176.664 175.900 0.239 0.000 1.067 190 Y CA -0.738 57.331 58.100 -0.052 0.000 1.114 190 Y CB 2.039 40.453 38.460 -0.077 0.000 1.208 190 Y HN 0.163 nan 8.280 nan 0.000 0.458 191 T N 4.262 119.125 114.554 0.514 0.000 2.885 191 T HA 0.536 4.885 4.350 -0.002 0.000 0.285 191 T C -2.899 171.985 174.700 0.306 0.000 1.019 191 T CA -2.716 59.675 62.100 0.486 0.000 1.010 191 T CB 1.188 70.327 68.868 0.451 0.000 1.022 191 T HN 0.247 nan 8.240 nan 0.000 0.466 192 P HA 0.345 nan 4.420 nan 0.000 0.275 192 P C -0.568 176.844 177.300 0.186 0.000 1.227 192 P CA -0.303 62.904 63.100 0.179 0.000 0.781 192 P CB 0.323 32.109 31.700 0.143 0.000 0.906 193 I N 3.622 124.302 120.570 0.184 0.000 2.421 193 I HA 0.120 4.289 4.170 -0.002 0.000 0.291 193 I C 2.018 178.242 176.117 0.180 0.000 1.089 193 I CA 0.009 61.445 61.300 0.227 0.000 1.354 193 I CB 0.438 38.604 38.000 0.276 0.000 1.413 193 I HN 0.438 nan 8.210 nan 0.000 0.513 194 R N 5.527 126.146 120.500 0.198 0.000 2.083 194 R HA -0.007 4.332 4.340 -0.002 0.000 0.237 194 R C 0.803 177.177 176.300 0.124 0.000 1.137 194 R CA 1.412 57.609 56.100 0.161 0.000 0.951 194 R CB 0.291 30.707 30.300 0.194 0.000 0.851 194 R HN 0.550 nan 8.270 nan 0.000 0.434 195 R N 0.145 120.754 120.500 0.183 0.000 2.626 195 R HA 0.119 4.457 4.340 -0.002 0.000 0.274 195 R C -1.522 174.873 176.300 0.159 0.000 1.031 195 R CA -0.446 55.706 56.100 0.086 0.000 0.898 195 R CB 1.829 32.098 30.300 -0.052 0.000 1.222 195 R HN 0.102 nan 8.270 nan 0.000 0.455 196 E N 4.258 124.385 120.200 -0.122 0.000 1.856 196 E HA 0.074 4.423 4.350 -0.002 0.000 0.263 196 E C -0.021 176.497 176.600 -0.136 0.000 1.137 196 E CA 0.042 56.116 56.400 -0.544 0.000 1.007 196 E CB 0.271 29.314 29.700 -1.095 0.000 1.117 196 E HN 0.450 nan 8.360 nan 0.000 0.438 197 W N 1.775 123.032 121.300 -0.071 0.000 4.565 197 W HA 0.185 4.843 4.660 -0.003 0.000 0.169 197 W C -0.406 176.095 176.519 -0.029 0.000 3.393 197 W CA -0.208 57.123 57.345 -0.024 0.000 1.387 197 W CB -0.376 29.050 29.460 -0.058 0.000 1.999 197 W HN 0.042 nan 8.180 nan 0.000 0.487 198 Y N 0.509 120.562 120.300 -0.413 0.000 2.344 198 Y HA 0.351 4.900 4.550 -0.002 0.000 0.330 198 Y C -0.197 175.615 175.900 -0.147 0.000 1.330 198 Y CA -0.458 57.409 58.100 -0.389 0.000 1.479 198 Y CB 0.149 38.233 38.460 -0.627 0.000 1.428 198 Y HN -0.161 nan 8.280 nan 0.000 0.544 199 Y N 1.033 121.521 120.300 0.313 0.000 2.632 199 Y HA 0.124 4.673 4.550 -0.002 0.000 0.336 199 Y C 0.304 176.360 175.900 0.260 0.000 1.237 199 Y CA -0.331 57.978 58.100 0.348 0.000 1.595 199 Y CB -0.128 38.561 38.460 0.381 0.000 1.508 199 Y HN 0.401 nan 8.280 nan 0.000 0.480 200 E N 2.963 123.378 120.200 0.358 0.000 2.289 200 E HA 0.456 4.805 4.350 -0.002 0.000 0.278 200 E C -0.782 175.986 176.600 0.280 0.000 1.032 200 E CA -0.547 56.035 56.400 0.303 0.000 0.854 200 E CB 0.861 30.823 29.700 0.437 0.000 1.046 200 E HN 0.426 nan 8.360 nan 0.000 0.409 201 V N 1.548 121.593 119.914 0.219 0.000 3.158 201 V HA 0.640 4.758 4.120 -0.002 0.000 0.311 201 V C -0.468 175.711 176.094 0.142 0.000 1.181 201 V CA -1.016 61.394 62.300 0.182 0.000 1.054 201 V CB 1.661 33.586 31.823 0.170 0.000 1.085 201 V HN 0.625 nan 8.190 nan 0.000 0.446 202 I N 1.535 122.169 120.570 0.107 0.000 2.418 202 I HA 0.486 4.654 4.170 -0.002 0.000 0.287 202 I C -0.782 175.356 176.117 0.036 0.000 1.008 202 I CA -0.440 60.914 61.300 0.091 0.000 1.104 202 I CB 1.875 39.936 38.000 0.102 0.000 1.264 202 I HN 0.509 nan 8.210 nan 0.000 0.438 203 I N 6.712 127.310 120.570 0.047 0.000 2.342 203 I HA 0.118 4.287 4.170 -0.002 0.000 0.291 203 I C 1.082 177.252 176.117 0.088 0.000 1.010 203 I CA -0.204 61.095 61.300 -0.002 0.000 1.308 203 I CB 1.606 39.593 38.000 -0.022 0.000 1.400 203 I HN 0.487 nan 8.210 nan 0.000 0.488 204 V N 2.860 122.795 119.914 0.034 0.000 3.605 204 V HA 0.427 4.546 4.120 -0.002 0.000 0.284 204 V C 0.450 176.584 176.094 0.067 0.000 1.386 204 V CA 0.008 62.356 62.300 0.079 0.000 1.053 204 V CB -0.082 31.754 31.823 0.022 0.000 0.857 204 V HN 0.868 nan 8.190 nan 0.000 0.436 205 R N -0.392 120.079 120.500 -0.047 0.000 2.664 205 R HA 0.666 5.005 4.340 -0.002 0.000 0.260 205 R C -2.509 173.620 176.300 -0.286 0.000 1.062 205 R CA -0.339 55.657 56.100 -0.173 0.000 0.902 205 R CB 2.560 32.539 30.300 -0.535 0.000 1.258 205 R HN 0.054 nan 8.270 nan 0.000 0.465 206 V N 2.629 122.314 119.914 -0.381 0.000 2.709 206 V HA 0.502 4.620 4.120 -0.002 0.000 0.308 206 V C -0.821 175.190 176.094 -0.138 0.000 1.062 206 V CA -0.734 61.364 62.300 -0.336 0.000 0.901 206 V CB 2.079 33.531 31.823 -0.619 0.000 1.003 206 V HN 0.791 nan 8.190 nan 0.000 0.425 207 E N 4.078 124.246 120.200 -0.052 0.000 2.317 207 E HA 0.618 4.967 4.350 -0.002 0.000 0.270 207 E C -1.561 175.035 176.600 -0.007 0.000 0.885 207 E CA -0.873 55.519 56.400 -0.014 0.000 0.760 207 E CB 2.753 32.478 29.700 0.041 0.000 1.227 207 E HN 0.369 nan 8.360 nan 0.000 0.434 208 I N 2.405 122.979 120.570 0.007 0.000 2.411 208 I HA 0.198 4.366 4.170 -0.002 0.000 0.284 208 I C 0.116 176.263 176.117 0.050 0.000 1.012 208 I CA -0.409 60.911 61.300 0.033 0.000 1.119 208 I CB 0.411 38.426 38.000 0.025 0.000 1.261 208 I HN 0.762 nan 8.210 nan 0.000 0.448 209 N N 4.702 123.446 118.700 0.074 0.000 2.725 209 N HA -0.235 4.503 4.740 -0.002 0.000 0.251 209 N C 1.188 176.725 175.510 0.045 0.000 1.031 209 N CA 0.603 53.696 53.050 0.071 0.000 0.720 209 N CB -0.383 38.150 38.487 0.076 0.000 0.930 209 N HN 1.150 nan 8.380 nan 0.000 0.543 210 G N -0.257 108.565 108.800 0.038 0.000 2.245 210 G HA2 -0.396 3.562 3.960 -0.002 0.000 0.264 210 G HA3 -0.396 3.562 3.960 -0.002 0.000 0.264 210 G C -0.085 174.821 174.900 0.010 0.000 0.985 210 G CA 0.774 45.891 45.100 0.028 0.000 0.625 210 G HN 0.607 nan 8.290 nan 0.000 0.536 211 Q N 1.011 120.816 119.800 0.008 0.000 2.294 211 Q HA 0.437 4.776 4.340 -0.002 0.000 0.257 211 Q C -0.488 175.502 176.000 -0.017 0.000 0.955 211 Q CA -0.658 55.142 55.803 -0.006 0.000 0.936 211 Q CB 0.608 29.345 28.738 -0.002 0.000 1.188 211 Q HN 0.220 nan 8.270 nan 0.000 0.420 212 D N 3.674 124.054 120.400 -0.033 0.000 2.450 212 D HA -0.081 4.557 4.640 -0.002 0.000 0.247 212 D C 0.647 176.939 176.300 -0.012 0.000 1.162 212 D CA 0.028 54.003 54.000 -0.043 0.000 0.879 212 D CB 0.915 41.678 40.800 -0.063 0.000 1.163 212 D HN 0.595 nan 8.370 nan 0.000 0.472 213 L N 4.229 125.459 121.223 0.011 0.000 2.275 213 L HA -0.010 4.328 4.340 -0.002 0.000 0.215 213 L C 1.393 178.302 176.870 0.065 0.000 1.119 213 L CA 1.087 55.956 54.840 0.048 0.000 0.790 213 L CB -0.845 41.270 42.059 0.094 0.000 0.919 213 L HN 0.762 nan 8.230 nan 0.000 0.443 214 K N -0.107 120.334 120.400 0.067 0.000 3.257 214 K HA -0.234 4.085 4.320 -0.002 0.000 0.270 214 K C -0.330 176.270 176.600 0.001 0.000 0.984 214 K CA 0.440 56.743 56.287 0.026 0.000 0.739 214 K CB -0.938 31.556 32.500 -0.009 0.000 1.351 214 K HN 0.337 nan 8.250 nan 0.000 0.463 215 M N 0.323 119.923 119.600 -0.001 0.000 2.654 215 M HA 0.182 4.660 4.480 -0.002 0.000 0.310 215 M C 0.178 176.308 176.300 -0.283 0.000 1.211 215 M CA -0.933 54.266 55.300 -0.168 0.000 0.947 215 M CB 0.894 33.336 32.600 -0.265 0.000 1.647 215 M HN 0.097 nan 8.290 nan 0.000 0.481 216 D N 0.994 121.236 120.400 -0.264 0.000 2.450 216 D HA -0.003 4.636 4.640 -0.002 0.000 0.247 216 D C 1.067 177.133 176.300 -0.391 0.000 1.162 216 D CA -0.268 53.595 54.000 -0.229 0.000 0.879 216 D CB 0.967 41.668 40.800 -0.166 0.000 1.163 216 D HN 0.796 nan 8.370 nan 0.000 0.472 217 C N 3.659 122.787 119.300 -0.287 0.000 2.409 217 C HA -0.052 4.407 4.460 -0.002 0.000 0.284 217 C C 2.198 177.079 174.990 -0.183 0.000 1.354 217 C CA 0.075 58.926 59.018 -0.278 0.000 1.787 217 C CB -0.786 26.962 27.740 0.013 0.000 1.900 217 C HN 0.654 nan 8.230 nan 0.000 0.520 218 K N 0.761 121.092 120.400 -0.115 0.000 2.147 218 K HA -0.111 4.207 4.320 -0.002 0.000 0.205 218 K C 2.241 178.824 176.600 -0.030 0.000 1.049 218 K CA 1.480 57.770 56.287 0.005 0.000 0.936 218 K CB -0.096 32.435 32.500 0.052 0.000 0.722 218 K HN 0.536 nan 8.250 nan 0.000 0.446 219 E N -0.039 120.039 120.200 -0.203 0.000 2.110 219 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 219 E C 1.805 178.393 176.600 -0.020 0.000 0.988 219 E CA 1.362 57.656 56.400 -0.176 0.000 0.804 219 E CB -0.317 29.207 29.700 -0.295 0.000 0.745 219 E HN 0.553 nan 8.360 nan 0.000 0.458 220 Y N 0.756 121.081 120.300 0.042 0.000 2.403 220 Y HA -0.072 4.476 4.550 -0.003 0.000 0.291 220 Y C 1.398 177.327 175.900 0.048 0.000 1.143 220 Y CA 0.423 58.544 58.100 0.035 0.000 1.257 220 Y CB 0.141 38.607 38.460 0.010 0.000 0.984 220 Y HN 0.038 nan 8.280 nan 0.000 0.550 221 N N -1.100 117.720 118.700 0.201 0.000 2.291 221 N HA -0.041 4.698 4.740 -0.002 0.000 0.244 221 N C -0.783 174.808 175.510 0.135 0.000 1.216 221 N CA -0.196 52.951 53.050 0.162 0.000 0.879 221 N CB 0.102 38.697 38.487 0.181 0.000 1.167 221 N HN 0.164 nan 8.380 nan 0.000 0.515 222 Y N 2.973 123.225 120.300 -0.080 0.000 2.784 222 Y HA -0.014 4.535 4.550 -0.002 0.000 0.355 222 Y C 1.000 176.705 175.900 -0.325 0.000 1.198 222 Y CA 0.621 58.532 58.100 -0.314 0.000 1.588 222 Y CB -0.524 37.773 38.460 -0.272 0.000 1.220 222 Y HN 0.380 nan 8.280 nan 0.000 0.517 223 D N 1.938 121.977 120.400 -0.601 0.000 3.188 223 D HA -0.202 4.436 4.640 -0.002 0.000 0.235 223 D C -0.930 175.415 176.300 0.076 0.000 0.891 223 D CA 1.552 55.343 54.000 -0.349 0.000 2.051 223 D CB -1.171 39.329 40.800 -0.499 0.000 1.262 223 D HN 0.710 nan 8.370 nan 0.000 0.592 224 K N -1.143 119.261 120.400 0.007 0.000 2.711 224 K HA 0.683 5.002 4.320 -0.002 0.000 0.294 224 K C -1.812 174.800 176.600 0.020 0.000 1.037 224 K CA -0.845 55.499 56.287 0.095 0.000 0.858 224 K CB 1.506 34.069 32.500 0.106 0.000 1.521 224 K HN 0.050 nan 8.250 nan 0.000 0.386 225 S N 0.924 116.657 115.700 0.054 0.000 2.647 225 S HA 0.626 5.094 4.470 -0.002 0.000 0.300 225 S C -0.633 173.989 174.600 0.037 0.000 1.129 225 S CA -0.842 57.379 58.200 0.034 0.000 1.029 225 S CB 0.527 63.769 63.200 0.070 0.000 1.007 225 S HN 0.566 nan 8.310 nan 0.000 0.484 226 I N -0.350 120.218 120.570 -0.004 0.000 3.042 226 I HA 0.817 4.985 4.170 -0.002 0.000 0.310 226 I C -1.262 174.927 176.117 0.120 0.000 1.117 226 I CA -1.255 60.075 61.300 0.049 0.000 1.003 226 I CB 1.841 39.785 38.000 -0.094 0.000 1.228 226 I HN 0.246 nan 8.210 nan 0.000 0.443 227 V N 2.472 122.525 119.914 0.231 0.000 2.370 227 V HA 0.418 4.536 4.120 -0.002 0.000 0.283 227 V C -0.981 175.277 176.094 0.272 0.000 1.023 227 V CA 0.032 62.486 62.300 0.257 0.000 0.857 227 V CB 1.045 33.043 31.823 0.292 0.000 0.985 227 V HN 0.755 nan 8.190 nan 0.000 0.443 228 D N 2.642 123.156 120.400 0.190 0.000 2.476 228 D HA 0.245 4.883 4.640 -0.002 0.000 0.251 228 D C 1.014 177.381 176.300 0.112 0.000 1.291 228 D CA -0.099 53.991 54.000 0.151 0.000 0.939 228 D CB 1.983 42.846 40.800 0.105 0.000 1.221 228 D HN 0.470 nan 8.370 nan 0.000 0.567 229 S N 1.417 117.168 115.700 0.085 0.000 2.474 229 S HA 0.002 4.471 4.470 -0.002 0.000 0.235 229 S C 1.738 176.366 174.600 0.047 0.000 0.997 229 S CA 0.621 58.852 58.200 0.051 0.000 0.949 229 S CB 0.076 63.268 63.200 -0.013 0.000 0.766 229 S HN 0.416 nan 8.310 nan 0.000 0.517 230 G N 0.248 109.065 108.800 0.027 0.000 3.141 230 G HA2 0.324 4.283 3.960 -0.002 0.000 0.218 230 G HA3 0.324 4.283 3.960 -0.002 0.000 0.218 230 G C 0.012 174.919 174.900 0.012 0.000 1.170 230 G CA -0.124 44.968 45.100 -0.012 0.000 0.769 230 G HN 0.459 nan 8.290 nan 0.000 0.546 231 T N -0.220 114.361 114.554 0.044 0.000 2.807 231 T HA 0.377 4.726 4.350 -0.002 0.000 0.279 231 T C 1.173 175.907 174.700 0.057 0.000 0.993 231 T CA -0.344 61.781 62.100 0.042 0.000 0.970 231 T CB 2.070 70.960 68.868 0.037 0.000 0.950 231 T HN -0.059 nan 8.240 nan 0.000 0.441 232 T N 3.102 117.684 114.554 0.048 0.000 2.732 232 T HA 0.011 4.359 4.350 -0.002 0.000 0.261 232 T C 1.102 175.830 174.700 0.045 0.000 1.040 232 T CA 0.910 63.045 62.100 0.057 0.000 1.145 232 T CB -0.075 68.817 68.868 0.040 0.000 0.866 232 T HN 0.411 nan 8.240 nan 0.000 0.427 233 N N 1.122 119.832 118.700 0.016 0.000 2.408 233 N HA 0.261 5.000 4.740 -0.002 0.000 0.260 233 N C -0.676 174.834 175.510 -0.001 0.000 1.242 233 N CA -0.411 52.633 53.050 -0.009 0.000 0.959 233 N CB 0.285 38.744 38.487 -0.047 0.000 1.201 233 N HN 0.175 nan 8.380 nan 0.000 0.511 234 L N 1.636 122.848 121.223 -0.019 0.000 2.260 234 L HA 0.299 4.637 4.340 -0.002 0.000 0.289 234 L C -0.319 176.539 176.870 -0.020 0.000 1.057 234 L CA -0.427 54.410 54.840 -0.005 0.000 0.811 234 L CB 0.075 42.126 42.059 -0.013 0.000 1.184 234 L HN 0.303 nan 8.230 nan 0.000 0.429 235 R N 6.499 126.991 120.500 -0.013 0.000 2.393 235 R HA 0.618 4.957 4.340 -0.002 0.000 0.310 235 R C -1.163 175.141 176.300 0.006 0.000 0.968 235 R CA -0.787 55.297 56.100 -0.027 0.000 0.867 235 R CB 1.944 32.215 30.300 -0.049 0.000 1.124 235 R HN 0.608 nan 8.270 nan 0.000 0.450 236 L N 3.340 124.589 121.223 0.043 0.000 2.354 236 L HA 0.489 4.827 4.340 -0.002 0.000 0.269 236 L C -2.341 174.590 176.870 0.103 0.000 1.005 236 L CA -2.680 52.223 54.840 0.105 0.000 0.819 236 L CB 2.284 44.467 42.059 0.207 0.000 1.311 236 L HN 0.208 nan 8.230 nan 0.000 0.423 237 P HA -0.024 nan 4.420 nan 0.000 0.267 237 P C 0.318 177.717 177.300 0.165 0.000 1.200 237 P CA -0.062 63.106 63.100 0.113 0.000 0.772 237 P CB 0.673 32.470 31.700 0.163 0.000 0.855 238 K N 3.534 124.019 120.400 0.141 0.000 2.071 238 K HA -0.291 4.027 4.320 -0.002 0.000 0.217 238 K C 1.399 178.120 176.600 0.202 0.000 1.054 238 K CA 2.105 58.495 56.287 0.171 0.000 0.937 238 K CB -0.172 32.402 32.500 0.124 0.000 0.719 238 K HN 0.296 nan 8.250 nan 0.000 0.454 239 K N -0.005 120.479 120.400 0.139 0.000 2.097 239 K HA -0.099 4.219 4.320 -0.002 0.000 0.206 239 K C 2.083 178.747 176.600 0.106 0.000 1.049 239 K CA 1.461 57.802 56.287 0.090 0.000 0.933 239 K CB -0.010 32.503 32.500 0.022 0.000 0.717 239 K HN 0.046 nan 8.250 nan 0.000 0.442 240 V N 1.074 121.079 119.914 0.152 0.000 2.358 240 V HA -0.221 3.897 4.120 -0.002 0.000 0.246 240 V C 1.960 178.154 176.094 0.167 0.000 1.047 240 V CA 1.511 63.921 62.300 0.184 0.000 1.035 240 V CB -0.521 31.457 31.823 0.257 0.000 0.658 240 V HN 0.210 nan 8.190 nan 0.000 0.452 241 F N 1.484 121.476 119.950 0.070 0.000 2.095 241 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 241 F C 2.477 178.314 175.800 0.061 0.000 1.104 241 F CA 1.970 60.010 58.000 0.067 0.000 1.232 241 F CB -0.259 38.782 39.000 0.069 0.000 0.987 241 F HN 0.109 nan 8.300 nan 0.000 0.475 242 E N 0.695 120.887 120.200 -0.013 0.000 2.077 242 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 242 E C 2.434 178.932 176.600 -0.171 0.000 0.989 242 E CA 1.291 57.610 56.400 -0.135 0.000 0.800 242 E CB -1.017 28.695 29.700 0.020 0.000 0.746 242 E HN 0.504 nan 8.360 nan 0.000 0.452 243 A N 1.430 124.202 122.820 -0.079 0.000 1.877 243 A HA -0.074 4.244 4.320 -0.002 0.000 0.216 243 A C 2.438 179.961 177.584 -0.101 0.000 1.186 243 A CA 2.177 54.175 52.037 -0.066 0.000 0.620 243 A CB -0.668 18.332 19.000 -0.000 0.000 0.822 243 A HN 0.271 nan 8.150 nan 0.000 0.443 244 A N -0.563 122.195 122.820 -0.103 0.000 1.883 244 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 244 A C 2.239 179.715 177.584 -0.179 0.000 1.186 244 A CA 1.917 53.889 52.037 -0.107 0.000 0.624 244 A CB -1.033 17.926 19.000 -0.068 0.000 0.822 244 A HN 0.417 nan 8.150 nan 0.000 0.444 245 V N 0.292 119.998 119.914 -0.348 0.000 2.407 245 V HA -0.268 3.850 4.120 -0.002 0.000 0.248 245 V C 2.541 178.373 176.094 -0.438 0.000 1.055 245 V CA 2.377 64.415 62.300 -0.437 0.000 1.049 245 V CB -0.662 30.748 31.823 -0.688 0.000 0.662 245 V HN 0.712 nan 8.190 nan 0.000 0.455 246 K N -0.060 120.144 120.400 -0.327 0.000 2.032 246 K HA -0.224 4.094 4.320 -0.002 0.000 0.209 246 K C 2.484 178.960 176.600 -0.207 0.000 1.048 246 K CA 1.949 58.080 56.287 -0.261 0.000 0.927 246 K CB -0.338 32.059 32.500 -0.172 0.000 0.712 246 K HN 0.397 nan 8.250 nan 0.000 0.441 247 S N 0.342 115.954 115.700 -0.147 0.000 2.368 247 S HA -0.061 4.407 4.470 -0.002 0.000 0.224 247 S C 1.914 176.479 174.600 -0.058 0.000 1.029 247 S CA 1.040 59.189 58.200 -0.084 0.000 0.988 247 S CB -0.232 62.938 63.200 -0.050 0.000 0.838 247 S HN 0.356 nan 8.310 nan 0.000 0.462 248 I N 1.078 121.610 120.570 -0.063 0.000 2.252 248 I HA -0.170 3.998 4.170 -0.002 0.000 0.245 248 I C 2.555 178.683 176.117 0.018 0.000 1.102 248 I CA 1.174 62.513 61.300 0.066 0.000 1.385 248 I CB -0.275 37.834 38.000 0.181 0.000 1.064 248 I HN 0.260 nan 8.210 nan 0.000 0.414 249 K N 0.957 121.180 120.400 -0.295 0.000 2.032 249 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 249 K C 2.303 178.848 176.600 -0.091 0.000 1.048 249 K CA 1.594 57.691 56.287 -0.316 0.000 0.927 249 K CB -0.307 31.846 32.500 -0.578 0.000 0.712 249 K HN 0.308 nan 8.250 nan 0.000 0.441 250 A N 1.497 124.256 122.820 -0.102 0.000 1.908 250 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 250 A C 2.351 179.924 177.584 -0.018 0.000 1.181 250 A CA 1.985 53.987 52.037 -0.057 0.000 0.627 250 A CB -0.711 18.253 19.000 -0.059 0.000 0.818 250 A HN 0.360 nan 8.150 nan 0.000 0.445 251 A N -0.167 122.660 122.820 0.012 0.000 2.067 251 A HA 0.038 4.357 4.320 -0.002 0.000 0.219 251 A C 2.109 179.704 177.584 0.018 0.000 1.158 251 A CA 1.892 53.949 52.037 0.033 0.000 0.661 251 A CB -0.543 18.505 19.000 0.080 0.000 0.801 251 A HN 1.051 nan 8.150 nan 0.000 0.452 252 S N -0.505 115.213 115.700 0.031 0.000 2.575 252 S HA 0.084 4.553 4.470 -0.002 0.000 0.237 252 S C 1.331 175.923 174.600 -0.013 0.000 0.975 252 S CA 0.592 58.766 58.200 -0.044 0.000 0.960 252 S CB -0.412 62.739 63.200 -0.080 0.000 0.822 252 S HN 0.735 nan 8.310 nan 0.000 0.472 253 S N 1.951 117.642 115.700 -0.015 0.000 2.493 253 S HA -0.168 4.301 4.470 -0.002 0.000 0.243 253 S C 1.838 176.392 174.600 -0.077 0.000 0.991 253 S CA 1.357 59.533 58.200 -0.040 0.000 0.957 253 S CB -1.530 61.645 63.200 -0.041 0.000 0.756 253 S HN 0.773 nan 8.310 nan 0.000 0.521 254 T N -1.245 113.261 114.554 -0.079 0.000 3.051 254 T HA 0.113 4.461 4.350 -0.002 0.000 0.269 254 T C 0.403 175.034 174.700 -0.115 0.000 1.127 254 T CA 0.530 62.581 62.100 -0.082 0.000 1.107 254 T CB -0.329 68.499 68.868 -0.067 0.000 0.898 254 T HN 0.589 nan 8.240 nan 0.000 0.517 255 E N 0.411 120.502 120.200 -0.182 0.000 2.272 255 E HA 0.448 4.797 4.350 -0.002 0.000 0.269 255 E C -0.971 175.241 176.600 -0.647 0.000 0.877 255 E CA -1.026 55.166 56.400 -0.346 0.000 0.755 255 E CB 1.416 30.968 29.700 -0.246 0.000 1.192 255 E HN 0.006 nan 8.360 nan 0.000 0.422 256 K N 2.507 122.516 120.400 -0.651 0.000 2.182 256 K HA 0.509 4.828 4.320 -0.002 0.000 0.262 256 K C -0.880 175.268 176.600 -0.754 0.000 0.957 256 K CA -0.433 55.530 56.287 -0.540 0.000 0.842 256 K CB 0.961 33.334 32.500 -0.211 0.000 1.099 256 K HN 0.362 nan 8.250 nan 0.000 0.438 257 F N 2.523 122.551 119.950 0.128 0.000 2.546 257 F HA 0.396 4.922 4.527 -0.002 0.000 0.320 257 F C -1.592 174.292 175.800 0.140 0.000 1.076 257 F CA -2.106 55.879 58.000 -0.025 0.000 0.928 257 F CB 1.323 40.102 39.000 -0.368 0.000 1.189 257 F HN 0.345 nan 8.300 nan 0.000 0.465 258 P HA 0.046 nan 4.420 nan 0.000 0.272 258 P C -0.078 177.433 177.300 0.352 0.000 1.230 258 P CA -0.117 63.123 63.100 0.232 0.000 0.788 258 P CB 1.051 32.835 31.700 0.140 0.000 0.949 259 D N 1.649 122.237 120.400 0.314 0.000 2.190 259 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 259 D C 2.107 178.591 176.300 0.306 0.000 0.992 259 D CA 1.861 56.072 54.000 0.352 0.000 0.854 259 D CB -0.709 40.227 40.800 0.226 0.000 0.936 259 D HN 0.639 nan 8.370 nan 0.000 0.462 260 G N 0.367 109.301 108.800 0.223 0.000 2.450 260 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.220 260 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.220 260 G C 1.434 176.439 174.900 0.176 0.000 1.130 260 G CA 0.395 45.600 45.100 0.175 0.000 0.760 260 G HN 0.263 nan 8.290 nan 0.000 0.557 261 F N 0.441 120.392 119.950 0.001 0.000 2.075 261 F HA -0.013 4.513 4.527 -0.002 0.000 0.297 261 F C 2.266 177.969 175.800 -0.162 0.000 1.113 261 F CA 1.192 59.091 58.000 -0.167 0.000 1.218 261 F CB -0.434 38.320 39.000 -0.411 0.000 0.984 261 F HN 0.221 nan 8.300 nan 0.000 0.472 262 W N 0.504 121.757 121.300 -0.079 0.000 2.465 262 W HA -0.028 4.631 4.660 -0.002 0.000 0.268 262 W C 1.779 178.360 176.519 0.104 0.000 1.242 262 W CA 0.431 57.620 57.345 -0.259 0.000 1.248 262 W CB -0.432 28.974 29.460 -0.091 0.000 1.118 262 W HN 0.006 nan 8.180 nan 0.000 0.587 263 L N 0.352 121.752 121.223 0.294 0.000 2.591 263 L HA 0.258 4.596 4.340 -0.002 0.000 0.228 263 L C 1.861 178.834 176.870 0.172 0.000 1.133 263 L CA 0.598 55.597 54.840 0.266 0.000 0.880 263 L CB -0.840 41.338 42.059 0.199 0.000 1.033 263 L HN 0.239 nan 8.230 nan 0.000 0.450 264 G N 0.289 109.170 108.800 0.135 0.000 2.155 264 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.257 264 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.257 264 G C 0.733 175.667 174.900 0.057 0.000 0.983 264 G CA 0.772 45.918 45.100 0.077 0.000 0.676 264 G HN 0.492 nan 8.290 nan 0.000 0.528 265 E N -0.332 119.910 120.200 0.070 0.000 2.099 265 E HA 0.073 4.422 4.350 -0.002 0.000 0.191 265 E C 1.551 178.193 176.600 0.070 0.000 0.962 265 E CA 1.055 57.495 56.400 0.068 0.000 0.826 265 E CB 0.021 29.767 29.700 0.077 0.000 0.788 265 E HN 0.851 nan 8.360 nan 0.000 0.461 266 Q N 1.310 121.166 119.800 0.093 0.000 2.297 266 Q HA 0.483 4.822 4.340 -0.002 0.000 0.269 266 Q C -0.165 175.917 176.000 0.136 0.000 1.051 266 Q CA -0.801 55.057 55.803 0.093 0.000 0.869 266 Q CB 1.539 30.326 28.738 0.082 0.000 1.346 266 Q HN 0.106 nan 8.270 nan 0.000 0.457 267 L N -0.917 120.358 121.223 0.087 0.000 2.416 267 L HA 0.797 5.135 4.340 -0.002 0.000 0.262 267 L C -0.730 176.125 176.870 -0.026 0.000 1.093 267 L CA -1.179 53.713 54.840 0.087 0.000 0.801 267 L CB 1.248 43.324 42.059 0.028 0.000 1.191 267 L HN 0.452 nan 8.230 nan 0.000 0.459 268 V N 0.573 120.398 119.914 -0.149 0.000 2.555 268 V HA 0.460 4.578 4.120 -0.002 0.000 0.302 268 V C -0.284 175.497 176.094 -0.522 0.000 1.038 268 V CA -0.311 61.672 62.300 -0.529 0.000 0.887 268 V CB 1.734 32.873 31.823 -1.141 0.000 0.991 268 V HN 0.986 nan 8.190 nan 0.000 0.434 269 C N 4.013 122.970 119.300 -0.571 0.000 2.507 269 C HA 0.686 5.145 4.460 -0.002 0.000 0.319 269 C C -0.702 174.018 174.990 -0.449 0.000 1.208 269 C CA -0.999 57.807 59.018 -0.352 0.000 1.619 269 C CB 1.402 29.037 27.740 -0.176 0.000 2.230 269 C HN 0.856 nan 8.230 nan 0.000 0.492 270 W N 1.053 122.366 121.300 0.022 0.000 2.864 270 W HA 0.404 5.062 4.660 -0.003 0.000 0.343 270 W C -0.288 176.237 176.519 0.010 0.000 1.109 270 W CA -0.517 56.837 57.345 0.015 0.000 1.192 270 W CB 1.083 30.544 29.460 0.002 0.000 1.426 270 W HN 0.666 nan 8.180 nan 0.000 0.529 271 Q N 1.120 121.063 119.800 0.239 0.000 2.395 271 Q HA 0.254 4.592 4.340 -0.002 0.000 0.271 271 Q C 0.435 176.516 176.000 0.135 0.000 1.026 271 Q CA 0.013 55.897 55.803 0.136 0.000 0.900 271 Q CB 0.660 29.459 28.738 0.101 0.000 1.266 271 Q HN 0.440 nan 8.270 nan 0.000 0.430 272 A N 1.878 124.752 122.820 0.091 0.000 2.589 272 A HA 0.153 4.472 4.320 -0.002 0.000 0.259 272 A C 1.337 178.970 177.584 0.081 0.000 1.000 272 A CA 0.964 53.047 52.037 0.077 0.000 0.847 272 A CB -1.103 17.923 19.000 0.043 0.000 0.885 272 A HN 1.088 nan 8.150 nan 0.000 0.508 273 G N 1.896 110.755 108.800 0.100 0.000 2.184 273 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.264 273 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.264 273 G C 0.942 175.886 174.900 0.073 0.000 0.975 273 G CA 1.310 46.468 45.100 0.097 0.000 0.642 273 G HN 2.246 nan 8.290 nan 0.000 0.536 274 T N -1.308 113.276 114.554 0.051 0.000 3.163 274 T HA 0.400 4.749 4.350 -0.002 0.000 0.252 274 T C 0.917 175.466 174.700 -0.251 0.000 1.056 274 T CA 0.913 62.998 62.100 -0.025 0.000 0.947 274 T CB 0.126 69.019 68.868 0.041 0.000 1.016 274 T HN 0.380 nan 8.240 nan 0.000 0.554 275 T N 6.002 120.330 114.554 -0.378 0.000 2.822 275 T HA 0.140 4.489 4.350 -0.002 0.000 0.288 275 T C -2.091 171.934 174.700 -1.124 0.000 0.991 275 T CA -0.522 60.920 62.100 -1.097 0.000 1.176 275 T CB 0.647 68.740 68.868 -1.291 0.000 0.951 275 T HN 0.278 nan 8.240 nan 0.000 0.526 276 P HA 0.120 nan 4.420 nan 0.000 0.220 276 P C 0.270 177.397 177.300 -0.288 0.000 1.806 276 P CA -0.412 62.369 63.100 -0.531 0.000 0.976 276 P CB -0.291 31.170 31.700 -0.400 0.000 1.952 277 W N 2.314 123.547 121.300 -0.112 0.000 2.305 277 W HA -0.305 4.353 4.660 -0.002 0.000 0.308 277 W C 2.189 178.770 176.519 0.102 0.000 1.226 277 W CA 1.658 59.004 57.345 0.003 0.000 1.253 277 W CB -1.600 27.842 29.460 -0.031 0.000 1.146 277 W HN 0.298 nan 8.180 nan 0.000 0.507 278 N N 1.705 120.557 118.700 0.253 0.000 2.272 278 N HA -0.229 4.510 4.740 -0.002 0.000 0.185 278 N C 1.464 177.023 175.510 0.082 0.000 1.014 278 N CA 2.206 55.338 53.050 0.137 0.000 0.870 278 N CB -1.105 37.393 38.487 0.018 0.000 0.975 278 N HN 0.447 nan 8.380 nan 0.000 0.433 279 I N -3.890 116.688 120.570 0.013 0.000 2.761 279 I HA 0.165 4.334 4.170 -0.002 0.000 0.261 279 I C -0.336 175.715 176.117 -0.110 0.000 1.198 279 I CA 0.010 61.249 61.300 -0.101 0.000 1.482 279 I CB -0.311 37.552 38.000 -0.229 0.000 1.100 279 I HN -0.153 nan 8.210 nan 0.000 0.445 280 F N 3.972 124.024 119.950 0.169 0.000 2.396 280 F HA 0.483 5.009 4.527 -0.002 0.000 0.343 280 F C -1.893 174.072 175.800 0.275 0.000 1.104 280 F CA -2.618 55.549 58.000 0.278 0.000 1.161 280 F CB 0.234 39.408 39.000 0.289 0.000 1.146 280 F HN -0.097 nan 8.300 nan 0.000 0.522 281 P HA 0.217 nan 4.420 nan 0.000 0.276 281 P C -0.787 176.757 177.300 0.407 0.000 1.252 281 P CA -0.309 63.000 63.100 0.348 0.000 0.802 281 P CB 1.566 33.420 31.700 0.257 0.000 1.035 282 V N -0.579 119.496 119.914 0.269 0.000 2.904 282 V HA 0.506 4.625 4.120 -0.002 0.000 0.305 282 V C 0.165 176.383 176.094 0.207 0.000 1.067 282 V CA -0.587 61.863 62.300 0.249 0.000 1.044 282 V CB 0.384 32.297 31.823 0.150 0.000 1.050 282 V HN 0.310 nan 8.190 nan 0.000 0.475 283 I N 2.163 122.844 120.570 0.185 0.000 2.436 283 I HA 0.492 4.660 4.170 -0.002 0.000 0.289 283 I C -0.185 175.944 176.117 0.019 0.000 1.010 283 I CA -0.161 61.188 61.300 0.081 0.000 1.098 283 I CB 2.112 40.140 38.000 0.047 0.000 1.266 283 I HN 0.706 nan 8.210 nan 0.000 0.434 284 S N 6.870 122.543 115.700 -0.045 0.000 2.473 284 S HA 0.658 5.126 4.470 -0.002 0.000 0.307 284 S C -0.540 173.946 174.600 -0.189 0.000 1.094 284 S CA -0.622 57.490 58.200 -0.147 0.000 1.070 284 S CB 1.489 64.576 63.200 -0.189 0.000 1.019 284 S HN 0.347 nan 8.310 nan 0.000 0.480 285 L N 3.503 124.545 121.223 -0.302 0.000 2.325 285 L HA 0.493 4.832 4.340 -0.002 0.000 0.281 285 L C -1.363 175.236 176.870 -0.452 0.000 1.004 285 L CA -0.780 53.870 54.840 -0.315 0.000 0.823 285 L CB 0.850 42.714 42.059 -0.324 0.000 1.236 285 L HN 0.619 nan 8.230 nan 0.000 0.415 286 Y N 3.886 123.920 120.300 -0.443 0.000 2.327 286 Y HA 0.472 5.020 4.550 -0.003 0.000 0.336 286 Y C 0.147 175.749 175.900 -0.496 0.000 1.035 286 Y CA -0.224 57.583 58.100 -0.489 0.000 1.165 286 Y CB 1.113 39.331 38.460 -0.404 0.000 1.181 286 Y HN 0.363 nan 8.280 nan 0.000 0.494 287 L N 4.182 125.021 121.223 -0.640 0.000 2.334 287 L HA 0.484 4.823 4.340 -0.002 0.000 0.273 287 L C 0.053 176.711 176.870 -0.354 0.000 1.013 287 L CA -1.071 53.426 54.840 -0.573 0.000 0.816 287 L CB 1.701 43.223 42.059 -0.896 0.000 1.278 287 L HN 0.605 nan 8.230 nan 0.000 0.431 288 M N 1.350 120.896 119.600 -0.090 0.000 2.248 288 M HA 0.214 4.693 4.480 -0.002 0.000 0.345 288 M C 0.485 176.905 176.300 0.200 0.000 1.243 288 M CA 0.276 55.612 55.300 0.060 0.000 1.090 288 M CB 0.745 33.398 32.600 0.088 0.000 1.683 288 M HN 0.716 nan 8.290 nan 0.000 0.450 289 G N 3.036 112.004 108.800 0.281 0.000 2.543 289 G HA2 0.217 4.176 3.960 -0.002 0.000 0.290 289 G HA3 0.217 4.176 3.960 -0.002 0.000 0.290 289 G C 0.073 175.150 174.900 0.296 0.000 1.310 289 G CA -0.408 44.952 45.100 0.434 0.000 1.025 289 G HN 0.891 nan 8.290 nan 0.000 0.502 290 E N -1.517 118.845 120.200 0.270 0.000 2.299 290 E HA 0.030 4.378 4.350 -0.002 0.000 0.193 290 E C 0.445 177.119 176.600 0.122 0.000 0.998 290 E CA 0.136 56.635 56.400 0.164 0.000 0.851 290 E CB 0.421 30.188 29.700 0.112 0.000 0.795 290 E HN 0.087 nan 8.360 nan 0.000 0.492 291 V N 2.352 122.352 119.914 0.143 0.000 2.509 291 V HA 0.054 4.173 4.120 -0.002 0.000 0.284 291 V C 0.382 176.541 176.094 0.109 0.000 1.047 291 V CA -0.456 61.908 62.300 0.108 0.000 0.952 291 V CB 1.526 33.414 31.823 0.110 0.000 0.988 291 V HN 0.099 nan 8.190 nan 0.000 0.469 292 T N 5.206 119.808 114.554 0.080 0.000 2.933 292 T HA 0.000 4.349 4.350 -0.002 0.000 0.306 292 T C 0.924 175.672 174.700 0.080 0.000 1.045 292 T CA 0.236 62.379 62.100 0.072 0.000 1.143 292 T CB -0.236 68.663 68.868 0.052 0.000 1.003 292 T HN 0.845 nan 8.240 nan 0.000 0.540 293 N N 0.513 119.261 118.700 0.080 0.000 2.708 293 N HA -0.178 4.561 4.740 -0.002 0.000 0.251 293 N C -0.159 175.416 175.510 0.107 0.000 1.123 293 N CA 0.939 54.038 53.050 0.081 0.000 0.739 293 N CB -0.763 37.761 38.487 0.063 0.000 1.113 293 N HN 0.814 nan 8.380 nan 0.000 0.561 294 Q N 0.274 120.156 119.800 0.138 0.000 2.365 294 Q HA 0.597 4.935 4.340 -0.002 0.000 0.269 294 Q C -0.566 175.570 176.000 0.227 0.000 1.061 294 Q CA -0.523 55.390 55.803 0.184 0.000 0.816 294 Q CB 1.628 30.491 28.738 0.208 0.000 1.325 294 Q HN 0.323 nan 8.270 nan 0.000 0.446 295 S N 1.921 117.778 115.700 0.262 0.000 2.661 295 S HA 0.850 5.319 4.470 -0.002 0.000 0.285 295 S C -1.000 173.796 174.600 0.327 0.000 1.138 295 S CA -0.736 57.619 58.200 0.258 0.000 0.855 295 S CB 1.209 64.516 63.200 0.179 0.000 1.136 295 S HN 0.578 nan 8.310 nan 0.000 0.484 296 F N -1.076 118.896 119.950 0.038 0.000 2.675 296 F HA 0.900 5.426 4.527 -0.002 0.000 0.324 296 F C -0.652 174.970 175.800 -0.295 0.000 1.106 296 F CA -1.308 56.555 58.000 -0.228 0.000 0.970 296 F CB 1.350 39.875 39.000 -0.792 0.000 1.385 296 F HN 0.970 nan 8.300 nan 0.000 0.489 297 R N 1.756 122.009 120.500 -0.412 0.000 2.795 297 R HA 0.828 5.167 4.340 -0.002 0.000 0.275 297 R C -1.616 174.380 176.300 -0.507 0.000 0.981 297 R CA -0.959 54.653 56.100 -0.812 0.000 0.917 297 R CB 2.513 31.961 30.300 -1.420 0.000 1.202 297 R HN 1.000 nan 8.270 nan 0.000 0.469 298 I N -0.727 119.492 120.570 -0.585 0.000 2.433 298 I HA 0.532 4.701 4.170 -0.002 0.000 0.292 298 I C -1.115 174.866 176.117 -0.226 0.000 1.001 298 I CA -0.735 60.273 61.300 -0.486 0.000 1.119 298 I CB 2.536 39.912 38.000 -1.040 0.000 1.289 298 I HN 0.517 nan 8.210 nan 0.000 0.438 299 T N 7.414 121.995 114.554 0.045 0.000 2.812 299 T HA 0.631 4.980 4.350 -0.002 0.000 0.282 299 T C -0.061 174.759 174.700 0.201 0.000 0.990 299 T CA -0.462 61.682 62.100 0.075 0.000 0.960 299 T CB 1.531 70.407 68.868 0.013 0.000 0.948 299 T HN 0.646 nan 8.240 nan 0.000 0.438 300 I N 0.679 121.353 120.570 0.173 0.000 2.863 300 I HA 0.738 4.907 4.170 -0.002 0.000 0.311 300 I C -0.939 175.266 176.117 0.147 0.000 1.026 300 I CA -1.410 59.970 61.300 0.133 0.000 1.077 300 I CB 1.314 39.423 38.000 0.181 0.000 1.262 300 I HN 0.412 nan 8.210 nan 0.000 0.461 301 L N 2.040 123.305 121.223 0.069 0.000 2.335 301 L HA 0.531 4.869 4.340 -0.002 0.000 0.268 301 L C -1.612 175.136 176.870 -0.204 0.000 1.016 301 L CA -1.727 53.125 54.840 0.020 0.000 0.805 301 L CB 1.437 43.471 42.059 -0.041 0.000 1.311 301 L HN 0.416 nan 8.230 nan 0.000 0.456 302 P HA -0.139 nan 4.420 nan 0.000 0.222 302 P C 0.873 177.871 177.300 -0.504 0.000 1.147 302 P CA 1.058 63.581 63.100 -0.961 0.000 0.790 302 P CB 0.304 31.804 31.700 -0.334 0.000 0.780 303 Q N -0.508 119.021 119.800 -0.452 0.000 2.364 303 Q HA -0.155 4.184 4.340 -0.002 0.000 0.209 303 Q C 2.160 178.019 176.000 -0.235 0.000 0.977 303 Q CA 1.419 56.893 55.803 -0.549 0.000 0.885 303 Q CB -0.428 27.877 28.738 -0.720 0.000 0.941 303 Q HN 0.283 nan 8.270 nan 0.000 0.464 304 Q N -1.702 117.989 119.800 -0.181 0.000 2.226 304 Q HA -0.022 4.316 4.340 -0.002 0.000 0.199 304 Q C 1.062 177.077 176.000 0.026 0.000 0.945 304 Q CA 0.897 56.672 55.803 -0.046 0.000 0.861 304 Q CB 0.081 28.824 28.738 0.010 0.000 0.953 304 Q HN 0.676 nan 8.270 nan 0.000 0.490 305 Y N -1.488 118.822 120.300 0.016 0.000 2.466 305 Y HA 0.436 4.985 4.550 -0.003 0.000 0.272 305 Y C -0.313 175.573 175.900 -0.022 0.000 1.169 305 Y CA -0.365 57.719 58.100 -0.027 0.000 1.285 305 Y CB -0.063 38.367 38.460 -0.051 0.000 1.078 305 Y HN -0.179 nan 8.280 nan 0.000 0.523 306 L N 2.970 124.187 121.223 -0.010 0.000 2.295 306 L HA 0.456 4.795 4.340 -0.002 0.000 0.281 306 L C -0.125 176.894 176.870 0.248 0.000 1.018 306 L CA -0.733 54.159 54.840 0.086 0.000 0.841 306 L CB 1.450 43.397 42.059 -0.188 0.000 1.218 306 L HN 0.095 nan 8.230 nan 0.000 0.424 307 R N 5.046 125.704 120.500 0.263 0.000 2.234 307 R HA 0.346 4.684 4.340 -0.002 0.000 0.324 307 R C -2.429 174.050 176.300 0.298 0.000 1.054 307 R CA -1.441 54.803 56.100 0.240 0.000 0.912 307 R CB 0.994 31.369 30.300 0.125 0.000 1.030 307 R HN 0.212 nan 8.270 nan 0.000 0.455 308 P HA -0.029 nan 4.420 nan 0.000 0.267 308 P C -1.185 176.088 177.300 -0.045 0.000 1.205 308 P CA -0.187 62.906 63.100 -0.013 0.000 0.765 308 P CB 0.985 32.706 31.700 0.035 0.000 0.828 309 V N 0.033 119.876 119.914 -0.118 0.000 2.709 309 V HA 0.568 4.686 4.120 -0.002 0.000 0.308 309 V C -0.287 175.759 176.094 -0.079 0.000 1.062 309 V CA -1.369 60.895 62.300 -0.061 0.000 0.901 309 V CB 1.987 33.795 31.823 -0.025 0.000 1.003 309 V HN 0.219 nan 8.190 nan 0.000 0.425 310 E N 2.443 122.616 120.200 -0.044 0.000 2.376 310 E HA 0.173 4.522 4.350 -0.002 0.000 0.266 310 E C -0.452 176.125 176.600 -0.038 0.000 1.009 310 E CA 0.339 56.718 56.400 -0.035 0.000 0.902 310 E CB 0.968 30.659 29.700 -0.016 0.000 0.972 310 E HN 0.895 nan 8.360 nan 0.000 0.439 311 D N 4.113 124.489 120.400 -0.041 0.000 2.402 311 D HA -0.002 4.637 4.640 -0.002 0.000 0.235 311 D C 1.291 177.577 176.300 -0.024 0.000 1.226 311 D CA 0.155 54.133 54.000 -0.036 0.000 0.918 311 D CB 0.309 41.086 40.800 -0.040 0.000 1.043 311 D HN 0.333 nan 8.370 nan 0.000 0.506 312 V N 2.787 122.689 119.914 -0.020 0.000 2.277 312 V HA -0.282 3.837 4.120 -0.002 0.000 0.255 312 V C 1.328 177.415 176.094 -0.012 0.000 1.074 312 V CA 1.409 63.700 62.300 -0.014 0.000 1.058 312 V CB -1.709 30.108 31.823 -0.011 0.000 0.656 312 V HN 0.593 nan 8.190 nan 0.000 0.449 313 A N 1.412 124.223 122.820 -0.014 0.000 2.583 313 A HA 0.253 4.571 4.320 -0.002 0.000 0.231 313 A C 1.334 178.911 177.584 -0.011 0.000 1.065 313 A CA 0.782 52.812 52.037 -0.012 0.000 0.760 313 A CB -0.376 18.615 19.000 -0.015 0.000 1.001 313 A HN 1.227 nan 8.150 nan 0.000 0.509 314 T N -0.104 114.445 114.554 -0.008 0.000 3.565 314 T HA 0.298 4.646 4.350 -0.002 0.000 0.248 314 T C 0.559 175.255 174.700 -0.007 0.000 1.033 314 T CA 0.219 62.315 62.100 -0.007 0.000 0.952 314 T CB -1.392 67.473 68.868 -0.006 0.000 1.072 314 T HN 1.031 nan 8.240 nan 0.000 0.609 315 S N 0.471 116.166 115.700 -0.008 0.000 2.687 315 S HA 0.401 4.870 4.470 -0.002 0.000 0.283 315 S C 0.538 175.134 174.600 -0.006 0.000 1.170 315 S CA -1.001 57.196 58.200 -0.006 0.000 1.008 315 S CB 1.362 64.557 63.200 -0.008 0.000 1.026 315 S HN 0.191 nan 8.310 nan 0.000 0.541 316 Q N 0.662 120.462 119.800 0.000 0.000 2.201 316 Q HA 0.311 4.649 4.340 -0.002 0.000 0.217 316 Q C -0.902 175.106 176.000 0.013 0.000 0.860 316 Q CA -0.118 55.686 55.803 0.002 0.000 0.984 316 Q CB -0.353 28.387 28.738 0.003 0.000 1.095 316 Q HN 0.637 nan 8.270 nan 0.000 0.477 317 D N 1.427 121.834 120.400 0.011 0.000 2.382 317 D HA 0.074 4.712 4.640 -0.002 0.000 0.240 317 D C -0.418 175.893 176.300 0.019 0.000 1.146 317 D CA 0.349 54.366 54.000 0.028 0.000 0.897 317 D CB 0.746 41.549 40.800 0.005 0.000 1.197 317 D HN -0.119 nan 8.370 nan 0.000 0.432 318 D N 1.044 121.486 120.400 0.069 0.000 2.373 318 D HA 0.244 4.883 4.640 -0.002 0.000 0.227 318 D C -0.478 175.789 176.300 -0.056 0.000 1.091 318 D CA -0.245 53.764 54.000 0.015 0.000 0.840 318 D CB 0.517 41.426 40.800 0.182 0.000 1.060 318 D HN 0.186 nan 8.370 nan 0.000 0.502 319 C N 2.676 121.787 119.300 -0.314 0.000 2.454 319 C HA 0.712 5.171 4.460 -0.002 0.000 0.336 319 C C -0.564 174.080 174.990 -0.577 0.000 1.189 319 C CA -0.740 58.116 59.018 -0.269 0.000 1.877 319 C CB 0.158 27.810 27.740 -0.146 0.000 2.348 319 C HN 0.538 nan 8.230 nan 0.000 0.508 320 Y N -0.490 119.850 120.300 0.066 0.000 2.609 320 Y HA 0.534 5.083 4.550 -0.002 0.000 0.336 320 Y C -0.124 175.863 175.900 0.145 0.000 1.129 320 Y CA -0.979 57.193 58.100 0.119 0.000 1.040 320 Y CB 1.211 39.774 38.460 0.172 0.000 1.310 320 Y HN 0.460 nan 8.280 nan 0.000 0.460 321 K N 0.997 121.582 120.400 0.308 0.000 2.203 321 K HA 0.428 4.746 4.320 -0.002 0.000 0.251 321 K C -1.498 175.216 176.600 0.190 0.000 0.944 321 K CA -0.961 55.455 56.287 0.214 0.000 0.829 321 K CB 1.838 34.405 32.500 0.112 0.000 1.125 321 K HN 0.536 nan 8.250 nan 0.000 0.430 322 F N 1.921 121.716 119.950 -0.259 0.000 2.502 322 F HA 0.180 4.706 4.527 -0.002 0.000 0.371 322 F C 0.389 176.137 175.800 -0.086 0.000 1.083 322 F CA -0.520 57.264 58.000 -0.361 0.000 1.174 322 F CB 0.571 39.000 39.000 -0.953 0.000 1.096 322 F HN 0.598 nan 8.300 nan 0.000 0.545 323 A N 7.970 130.609 122.820 -0.301 0.000 2.684 323 A HA 0.419 4.738 4.320 -0.002 0.000 0.288 323 A C 0.021 177.397 177.584 -0.347 0.000 1.337 323 A CA -0.230 51.670 52.037 -0.228 0.000 0.946 323 A CB -1.076 17.895 19.000 -0.048 0.000 1.093 323 A HN 0.628 nan 8.150 nan 0.000 0.543 324 I N 0.998 121.139 120.570 -0.714 0.000 2.465 324 I HA 0.451 4.620 4.170 -0.002 0.000 0.291 324 I C -0.007 176.057 176.117 -0.087 0.000 1.014 324 I CA -0.375 60.675 61.300 -0.416 0.000 1.093 324 I CB 2.337 40.015 38.000 -0.537 0.000 1.267 324 I HN 0.325 nan 8.210 nan 0.000 0.431 325 S N 4.243 119.905 115.700 -0.063 0.000 2.638 325 S HA 0.515 4.984 4.470 -0.002 0.000 0.274 325 S C -1.089 173.169 174.600 -0.570 0.000 1.157 325 S CA -1.063 56.929 58.200 -0.346 0.000 0.826 325 S CB 1.803 64.869 63.200 -0.223 0.000 1.139 325 S HN 0.621 nan 8.310 nan 0.000 0.474 326 Q N 0.412 119.635 119.800 -0.962 0.000 2.306 326 Q HA 0.731 5.069 4.340 -0.002 0.000 0.241 326 Q C -0.365 175.489 176.000 -0.244 0.000 0.948 326 Q CA -0.672 54.794 55.803 -0.563 0.000 0.886 326 Q CB 1.163 29.567 28.738 -0.556 0.000 1.227 326 Q HN 0.649 nan 8.270 nan 0.000 0.457 327 S N 0.009 115.634 115.700 -0.126 0.000 2.570 327 S HA 0.394 4.862 4.470 -0.002 0.000 0.286 327 S C -0.220 174.340 174.600 -0.067 0.000 1.099 327 S CA -0.257 57.889 58.200 -0.089 0.000 0.913 327 S CB 1.718 64.870 63.200 -0.079 0.000 1.085 327 S HN 0.736 nan 8.310 nan 0.000 0.480 328 S N 0.893 116.549 115.700 -0.074 0.000 2.578 328 S HA 0.164 4.632 4.470 -0.002 0.000 0.231 328 S C 0.653 175.173 174.600 -0.134 0.000 0.994 328 S CA 0.365 58.520 58.200 -0.076 0.000 0.956 328 S CB -0.168 63.007 63.200 -0.043 0.000 0.870 328 S HN 0.960 nan 8.310 nan 0.000 0.494 329 T N -1.756 112.713 114.554 -0.142 0.000 3.380 329 T HA 0.628 4.976 4.350 -0.002 0.000 0.289 329 T C 0.794 175.372 174.700 -0.203 0.000 1.012 329 T CA 0.043 62.039 62.100 -0.174 0.000 0.944 329 T CB -0.029 68.758 68.868 -0.136 0.000 1.172 329 T HN 1.262 nan 8.240 nan 0.000 0.502 330 G N 1.166 109.844 108.800 -0.204 0.000 2.685 330 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.387 330 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.387 330 G C -0.421 174.426 174.900 -0.088 0.000 1.324 330 G CA -0.623 44.383 45.100 -0.156 0.000 0.878 330 G HN 0.551 nan 8.290 nan 0.000 0.527 331 T N -0.011 114.518 114.554 -0.042 0.000 2.907 331 T HA 0.507 4.855 4.350 -0.002 0.000 0.298 331 T C 0.302 174.978 174.700 -0.039 0.000 1.017 331 T CA 0.159 62.250 62.100 -0.015 0.000 1.118 331 T CB 1.394 70.275 68.868 0.022 0.000 0.948 331 T HN 1.158 nan 8.240 nan 0.000 0.531 332 V N 4.688 124.587 119.914 -0.025 0.000 2.409 332 V HA 0.317 4.435 4.120 -0.002 0.000 0.290 332 V C -0.090 176.017 176.094 0.021 0.000 1.017 332 V CA -0.684 61.606 62.300 -0.017 0.000 0.841 332 V CB 1.461 33.266 31.823 -0.031 0.000 1.003 332 V HN 0.898 nan 8.190 nan 0.000 0.426 333 M N 4.571 124.203 119.600 0.053 0.000 2.725 333 M HA 0.383 4.861 4.480 -0.002 0.000 0.322 333 M C 0.969 177.335 176.300 0.109 0.000 1.393 333 M CA 0.163 55.514 55.300 0.085 0.000 1.452 333 M CB 0.488 33.158 32.600 0.115 0.000 1.242 333 M HN 0.823 nan 8.290 nan 0.000 0.487 334 G N 0.808 109.660 108.800 0.086 0.000 2.574 334 G HA2 0.500 4.458 3.960 -0.002 0.000 0.248 334 G HA3 0.500 4.458 3.960 -0.002 0.000 0.248 334 G C 0.918 175.883 174.900 0.108 0.000 1.422 334 G CA 0.061 45.215 45.100 0.091 0.000 1.051 334 G HN 0.672 nan 8.290 nan 0.000 0.560 335 A N -1.370 121.515 122.820 0.108 0.000 1.986 335 A HA -0.054 4.265 4.320 -0.002 0.000 0.220 335 A C 2.535 180.184 177.584 0.108 0.000 1.171 335 A CA 2.136 54.246 52.037 0.121 0.000 0.640 335 A CB -0.793 18.316 19.000 0.182 0.000 0.811 335 A HN 0.509 nan 8.150 nan 0.000 0.451 336 V N 0.178 120.151 119.914 0.097 0.000 2.324 336 V HA -0.280 3.839 4.120 -0.002 0.000 0.250 336 V C 2.394 178.561 176.094 0.122 0.000 1.060 336 V CA 1.983 64.340 62.300 0.096 0.000 1.042 336 V CB -0.536 31.336 31.823 0.082 0.000 0.650 336 V HN 0.546 nan 8.190 nan 0.000 0.450 337 I N -0.988 119.676 120.570 0.158 0.000 2.296 337 I HA -0.118 4.050 4.170 -0.002 0.000 0.242 337 I C 2.390 178.701 176.117 0.322 0.000 1.087 337 I CA 1.591 63.050 61.300 0.265 0.000 1.393 337 I CB -0.879 37.268 38.000 0.246 0.000 1.093 337 I HN 0.288 nan 8.210 nan 0.000 0.421 338 M N 0.162 119.904 119.600 0.235 0.000 2.202 338 M HA -0.211 4.267 4.480 -0.002 0.000 0.262 338 M C 1.811 178.163 176.300 0.085 0.000 1.063 338 M CA 1.589 57.006 55.300 0.194 0.000 1.097 338 M CB -0.522 32.145 32.600 0.112 0.000 1.382 338 M HN 0.221 nan 8.290 nan 0.000 0.413 339 E N -0.130 120.090 120.200 0.032 0.000 2.347 339 E HA -0.074 4.275 4.350 -0.002 0.000 0.196 339 E C 2.006 178.556 176.600 -0.083 0.000 1.008 339 E CA 0.693 57.081 56.400 -0.021 0.000 0.852 339 E CB -0.101 29.607 29.700 0.014 0.000 0.783 339 E HN 0.619 nan 8.360 nan 0.000 0.505 340 G N 0.044 108.708 108.800 -0.227 0.000 2.603 340 G HA2 0.043 4.002 3.960 -0.002 0.000 0.214 340 G HA3 0.043 4.002 3.960 -0.002 0.000 0.214 340 G C 0.238 174.534 174.900 -1.007 0.000 1.140 340 G CA 0.024 44.710 45.100 -0.690 0.000 0.800 340 G HN 0.003 nan 8.290 nan 0.000 0.533 341 F N -2.258 117.735 119.950 0.071 0.000 2.620 341 F HA 0.515 5.040 4.527 -0.003 0.000 0.320 341 F C -0.853 175.014 175.800 0.112 0.000 1.069 341 F CA -1.853 56.206 58.000 0.098 0.000 0.953 341 F CB 1.328 40.437 39.000 0.182 0.000 1.322 341 F HN -0.092 nan 8.300 nan 0.000 0.479 342 Y N 1.966 122.348 120.300 0.137 0.000 2.327 342 Y HA 0.643 5.192 4.550 -0.003 0.000 0.336 342 Y C -0.975 174.829 175.900 -0.160 0.000 1.035 342 Y CA -1.432 56.664 58.100 -0.007 0.000 1.165 342 Y CB 0.829 39.284 38.460 -0.008 0.000 1.181 342 Y HN 0.312 nan 8.280 nan 0.000 0.494 343 V N 7.285 126.911 119.914 -0.480 0.000 2.409 343 V HA 0.370 4.489 4.120 -0.002 0.000 0.291 343 V C -0.718 174.806 176.094 -0.950 0.000 1.020 343 V CA -1.070 60.740 62.300 -0.817 0.000 0.848 343 V CB 1.391 32.795 31.823 -0.699 0.000 0.990 343 V HN 0.558 nan 8.190 nan 0.000 0.430 344 V N 5.499 124.784 119.914 -1.047 0.000 2.350 344 V HA 0.413 4.531 4.120 -0.002 0.000 0.276 344 V C -0.439 175.138 176.094 -0.861 0.000 1.028 344 V CA -0.241 61.582 62.300 -0.796 0.000 0.860 344 V CB 0.990 32.477 31.823 -0.560 0.000 0.990 344 V HN 0.719 nan 8.190 nan 0.000 0.453 345 F N 2.952 122.394 119.950 -0.846 0.000 2.384 345 F HA 0.283 4.809 4.527 -0.002 0.000 0.359 345 F C 0.845 176.286 175.800 -0.598 0.000 1.143 345 F CA -0.437 56.995 58.000 -0.947 0.000 1.216 345 F CB 0.487 38.365 39.000 -1.870 0.000 1.512 345 F HN 0.419 nan 8.300 nan 0.000 0.573 346 D N 3.092 123.373 120.400 -0.199 0.000 2.558 346 D HA 0.093 4.731 4.640 -0.002 0.000 0.221 346 D C 1.417 177.745 176.300 0.046 0.000 1.143 346 D CA 0.100 54.063 54.000 -0.061 0.000 1.010 346 D CB 0.240 41.009 40.800 -0.052 0.000 1.068 346 D HN 0.451 nan 8.370 nan 0.000 0.511 347 R N 1.454 122.023 120.500 0.114 0.000 2.096 347 R HA -0.118 4.220 4.340 -0.002 0.000 0.235 347 R C 2.136 178.552 176.300 0.194 0.000 1.127 347 R CA 1.457 57.717 56.100 0.267 0.000 0.968 347 R CB -0.054 30.452 30.300 0.344 0.000 0.861 347 R HN 0.337 nan 8.270 nan 0.000 0.440 348 A N 1.108 124.007 122.820 0.131 0.000 1.940 348 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 348 A C 1.705 179.313 177.584 0.040 0.000 1.176 348 A CA 1.317 53.404 52.037 0.082 0.000 0.631 348 A CB -0.174 18.859 19.000 0.055 0.000 0.814 348 A HN 0.229 nan 8.150 nan 0.000 0.446 349 R N -1.661 118.847 120.500 0.014 0.000 2.546 349 R HA 0.217 4.555 4.340 -0.002 0.000 0.320 349 R C -0.031 176.272 176.300 0.004 0.000 1.021 349 R CA 0.126 56.211 56.100 -0.025 0.000 1.088 349 R CB 0.104 30.338 30.300 -0.109 0.000 1.278 349 R HN 0.465 nan 8.270 nan 0.000 0.557 350 K N 2.148 122.587 120.400 0.065 0.000 3.278 350 K HA -0.241 4.078 4.320 -0.002 0.000 0.270 350 K C -1.017 175.646 176.600 0.106 0.000 0.955 350 K CA 0.867 57.216 56.287 0.104 0.000 0.723 350 K CB -0.640 31.899 32.500 0.064 0.000 1.382 350 K HN 0.454 nan 8.250 nan 0.000 0.461 351 R N -0.200 120.359 120.500 0.098 0.000 2.710 351 R HA 0.614 4.953 4.340 -0.002 0.000 0.270 351 R C -0.950 175.402 176.300 0.086 0.000 1.021 351 R CA -1.152 55.019 56.100 0.118 0.000 0.889 351 R CB 1.132 31.479 30.300 0.078 0.000 1.243 351 R HN 0.075 nan 8.270 nan 0.000 0.464 352 I N 1.126 121.741 120.570 0.075 0.000 2.436 352 I HA 0.449 4.618 4.170 -0.002 0.000 0.289 352 I C 0.042 176.016 176.117 -0.238 0.000 1.010 352 I CA -0.904 60.251 61.300 -0.242 0.000 1.098 352 I CB 2.293 40.076 38.000 -0.362 0.000 1.266 352 I HN 0.872 nan 8.210 nan 0.000 0.434 353 G N 5.369 113.800 108.800 -0.614 0.000 2.371 353 G HA2 0.717 4.675 3.960 -0.002 0.000 0.326 353 G HA3 0.717 4.675 3.960 -0.002 0.000 0.326 353 G C -1.295 173.037 174.900 -0.946 0.000 1.127 353 G CA -0.226 44.260 45.100 -1.023 0.000 0.885 353 G HN 0.330 nan 8.290 nan 0.000 0.477 354 F N 0.516 120.117 119.950 -0.581 0.000 2.540 354 F HA 0.744 5.270 4.527 -0.002 0.000 0.317 354 F C 0.400 176.030 175.800 -0.283 0.000 1.104 354 F CA -0.562 57.213 58.000 -0.374 0.000 0.913 354 F CB 2.783 41.592 39.000 -0.318 0.000 1.170 354 F HN 0.715 nan 8.300 nan 0.000 0.450 355 A N 1.448 124.308 122.820 0.067 0.000 2.572 355 A HA 0.726 5.045 4.320 -0.002 0.000 0.295 355 A C -1.416 176.382 177.584 0.355 0.000 1.072 355 A CA -0.847 51.269 52.037 0.131 0.000 0.691 355 A CB 1.101 20.024 19.000 -0.128 0.000 1.291 355 A HN 0.464 nan 8.150 nan 0.000 0.404 356 V N 1.797 121.902 119.914 0.318 0.000 2.557 356 V HA 0.210 4.329 4.120 -0.002 0.000 0.301 356 V C 1.235 177.436 176.094 0.179 0.000 1.026 356 V CA 0.545 62.958 62.300 0.187 0.000 1.137 356 V CB 1.008 32.869 31.823 0.063 0.000 0.917 356 V HN 0.938 nan 8.190 nan 0.000 0.484 357 S N 4.161 119.911 115.700 0.084 0.000 2.549 357 S HA 0.376 4.845 4.470 -0.002 0.000 0.279 357 S C 1.246 175.951 174.600 0.175 0.000 1.321 357 S CA -0.155 58.130 58.200 0.142 0.000 1.054 357 S CB 1.225 64.479 63.200 0.090 0.000 0.899 357 S HN 1.013 nan 8.310 nan 0.000 0.497 358 A N 3.116 125.996 122.820 0.100 0.000 2.239 358 A HA 0.049 4.368 4.320 -0.002 0.000 0.209 358 A C 1.639 179.251 177.584 0.046 0.000 1.171 358 A CA 0.876 52.951 52.037 0.062 0.000 0.768 358 A CB -1.105 17.887 19.000 -0.014 0.000 0.790 358 A HN 1.258 nan 8.150 nan 0.000 0.478 359 c N -0.955 117.678 118.600 0.054 0.000 3.098 359 c HA 0.392 4.961 4.570 -0.002 0.000 0.265 359 c C 0.662 174.755 174.090 0.004 0.000 1.572 359 c CA -0.379 55.953 56.329 0.004 0.000 1.788 359 c CB -1.806 40.696 42.510 -0.013 0.000 2.982 359 c HN 0.648 nan 8.230 nan 0.000 0.532 360 H N 0.387 119.433 119.070 -0.041 0.000 2.615 360 H HA 0.554 5.109 4.556 -0.003 0.000 0.363 360 H C -0.793 174.507 175.328 -0.047 0.000 1.148 360 H CA -0.115 55.888 56.048 -0.076 0.000 1.401 360 H CB 0.972 30.647 29.762 -0.144 0.000 1.461 360 H HN 0.167 nan 8.280 nan 0.000 0.588 361 V N 5.446 125.252 119.914 -0.180 0.000 2.498 361 V HA 0.208 4.327 4.120 -0.002 0.000 0.279 361 V C 0.613 176.518 176.094 -0.316 0.000 1.048 361 V CA -0.069 62.041 62.300 -0.316 0.000 0.967 361 V CB 0.477 32.159 31.823 -0.236 0.000 0.988 361 V HN 1.052 nan 8.190 nan 0.000 0.473 362 H N 2.582 121.404 119.070 -0.413 0.000 3.110 362 H HA 0.676 5.230 4.556 -0.003 0.000 0.277 362 H C -1.559 173.558 175.328 -0.351 0.000 1.571 362 H CA -0.794 55.041 56.048 -0.355 0.000 1.206 362 H CB 1.699 31.305 29.762 -0.259 0.000 1.852 362 H HN 0.628 nan 8.280 nan 0.000 0.629 363 D N -1.320 119.042 120.400 -0.063 0.000 2.714 363 D HA 0.109 4.747 4.640 -0.002 0.000 0.278 363 D C 0.737 177.038 176.300 0.002 0.000 1.102 363 D CA -0.766 53.164 54.000 -0.116 0.000 1.108 363 D CB 1.276 42.015 40.800 -0.102 0.000 1.444 363 D HN 0.681 nan 8.370 nan 0.000 0.568 364 E N -1.250 118.801 120.200 -0.249 0.000 2.338 364 E HA -0.061 4.288 4.350 -0.002 0.000 0.197 364 E C 0.668 177.008 176.600 -0.434 0.000 1.007 364 E CA 0.745 56.906 56.400 -0.400 0.000 0.849 364 E CB -0.113 29.194 29.700 -0.656 0.000 0.774 364 E HN 0.513 nan 8.360 nan 0.000 0.506 365 F N -0.052 119.927 119.950 0.049 0.000 2.505 365 F HA 0.282 4.808 4.527 -0.002 0.000 0.289 365 F C 1.018 176.836 175.800 0.030 0.000 1.101 365 F CA -0.013 58.010 58.000 0.039 0.000 1.446 365 F CB 0.485 39.514 39.000 0.048 0.000 1.123 365 F HN -0.283 nan 8.300 nan 0.000 0.564 366 R N -0.356 120.253 120.500 0.182 0.000 2.771 366 R HA 0.569 4.908 4.340 -0.002 0.000 0.274 366 R C -0.888 175.438 176.300 0.044 0.000 0.987 366 R CA -0.648 55.517 56.100 0.108 0.000 0.908 366 R CB 2.090 32.465 30.300 0.126 0.000 1.213 366 R HN -0.037 nan 8.270 nan 0.000 0.468 367 T N -2.087 112.476 114.554 0.015 0.000 2.896 367 T HA 0.706 5.054 4.350 -0.002 0.000 0.297 367 T C -0.095 174.618 174.700 0.021 0.000 1.108 367 T CA -0.923 61.198 62.100 0.036 0.000 1.004 367 T CB 1.857 70.660 68.868 -0.107 0.000 1.159 367 T HN 0.663 nan 8.240 nan 0.000 0.499 368 A N 0.846 123.603 122.820 -0.106 0.000 2.386 368 A HA 0.778 5.096 4.320 -0.002 0.000 0.246 368 A C 0.531 178.023 177.584 -0.155 0.000 1.089 368 A CA -0.055 51.814 52.037 -0.279 0.000 0.790 368 A CB -0.543 17.998 19.000 -0.765 0.000 1.042 368 A HN 1.868 nan 8.150 nan 0.000 0.497 369 A N -0.432 122.413 122.820 0.041 0.000 2.606 369 A HA 0.652 4.971 4.320 -0.002 0.000 0.293 369 A C -1.337 176.350 177.584 0.171 0.000 1.082 369 A CA -0.390 51.700 52.037 0.089 0.000 0.685 369 A CB 1.404 20.426 19.000 0.037 0.000 1.284 369 A HN 1.460 nan 8.150 nan 0.000 0.408 370 V N 1.510 121.491 119.914 0.111 0.000 2.488 370 V HA 0.522 4.640 4.120 -0.002 0.000 0.293 370 V C -0.595 175.464 176.094 -0.059 0.000 1.027 370 V CA -0.281 62.033 62.300 0.024 0.000 0.862 370 V CB 1.142 33.028 31.823 0.105 0.000 1.008 370 V HN 0.950 nan 8.190 nan 0.000 0.428 371 E N 2.236 122.318 120.200 -0.195 0.000 2.343 371 E HA 0.894 5.242 4.350 -0.002 0.000 0.270 371 E C 0.001 176.259 176.600 -0.569 0.000 0.895 371 E CA -0.664 55.587 56.400 -0.250 0.000 0.767 371 E CB 2.915 32.592 29.700 -0.039 0.000 1.248 371 E HN 0.898 nan 8.360 nan 0.000 0.440 372 G N 1.209 109.544 108.800 -0.775 0.000 2.349 372 G HA2 0.382 4.341 3.960 -0.002 0.000 0.294 372 G HA3 0.382 4.341 3.960 -0.002 0.000 0.294 372 G C -2.969 171.606 174.900 -0.541 0.000 1.380 372 G CA -0.759 43.652 45.100 -1.148 0.000 0.811 372 G HN 0.383 nan 8.290 nan 0.000 0.519 373 P HA 0.785 nan 4.420 nan 0.000 0.283 373 P C -1.556 175.342 177.300 -0.670 0.000 1.278 373 P CA -0.604 62.271 63.100 -0.376 0.000 0.834 373 P CB 1.510 33.284 31.700 0.123 0.000 1.150 374 F N -1.262 118.713 119.950 0.042 0.000 2.540 374 F HA 0.272 4.798 4.527 -0.002 0.000 0.317 374 F C 0.157 175.992 175.800 0.059 0.000 1.104 374 F CA -1.144 56.892 58.000 0.060 0.000 0.913 374 F CB 1.963 41.025 39.000 0.103 0.000 1.170 374 F HN -0.104 nan 8.300 nan 0.000 0.450 375 V N 2.859 122.889 119.914 0.193 0.000 2.397 375 V HA 0.269 4.387 4.120 -0.002 0.000 0.262 375 V C -0.137 176.023 176.094 0.110 0.000 1.047 375 V CA 0.197 62.573 62.300 0.127 0.000 1.003 375 V CB 0.341 32.215 31.823 0.085 0.000 1.037 375 V HN 0.820 nan 8.190 nan 0.000 0.480 376 T N 6.888 121.501 114.554 0.098 0.000 2.841 376 T HA 0.675 5.024 4.350 -0.002 0.000 0.283 376 T C -0.328 174.399 174.700 0.044 0.000 1.000 376 T CA -0.460 61.671 62.100 0.052 0.000 0.977 376 T CB 1.517 70.412 68.868 0.044 0.000 0.979 376 T HN 0.294 nan 8.240 nan 0.000 0.446 377 L N 1.528 122.765 121.223 0.024 0.000 2.332 377 L HA 0.500 4.838 4.340 -0.002 0.000 0.269 377 L C 0.145 177.026 176.870 0.018 0.000 1.016 377 L CA -1.055 53.799 54.840 0.023 0.000 0.809 377 L CB 0.703 42.772 42.059 0.016 0.000 1.280 377 L HN 0.590 nan 8.230 nan 0.000 0.447 378 D N 0.711 121.123 120.400 0.021 0.000 2.733 378 D HA -0.231 4.407 4.640 -0.002 0.000 0.232 378 D C 1.162 177.476 176.300 0.024 0.000 1.161 378 D CA 0.918 54.929 54.000 0.019 0.000 0.653 378 D CB -0.545 40.261 40.800 0.009 0.000 1.052 378 D HN 0.547 nan 8.370 nan 0.000 0.424 379 M N -0.728 118.892 119.600 0.034 0.000 2.279 379 M HA -0.172 4.306 4.480 -0.002 0.000 0.264 379 M C 2.119 178.449 176.300 0.049 0.000 1.062 379 M CA 1.432 56.757 55.300 0.042 0.000 1.099 379 M CB -0.129 32.503 32.600 0.052 0.000 1.394 379 M HN 0.120 nan 8.290 nan 0.000 0.426 380 E N 0.953 121.180 120.200 0.044 0.000 2.153 380 E HA -0.215 4.133 4.350 -0.002 0.000 0.194 380 E C 1.043 177.669 176.600 0.042 0.000 0.988 380 E CA 1.124 57.551 56.400 0.045 0.000 0.811 380 E CB 0.089 29.810 29.700 0.035 0.000 0.746 380 E HN 0.431 nan 8.360 nan 0.000 0.466 381 D N -0.176 120.244 120.400 0.033 0.000 2.378 381 D HA -0.099 4.540 4.640 -0.002 0.000 0.222 381 D C 1.461 177.787 176.300 0.044 0.000 0.980 381 D CA 0.491 54.508 54.000 0.028 0.000 0.907 381 D CB -0.070 40.738 40.800 0.014 0.000 0.899 381 D HN 0.337 nan 8.370 nan 0.000 0.527 382 C N 0.690 120.024 119.300 0.056 0.000 2.468 382 C HA 0.161 4.620 4.460 -0.002 0.000 0.277 382 C C 1.699 176.759 174.990 0.118 0.000 1.400 382 C CA -0.332 58.731 59.018 0.076 0.000 1.770 382 C CB -0.912 26.879 27.740 0.085 0.000 1.905 382 C HN 0.215 nan 8.230 nan 0.000 0.519 383 G N -0.852 108.017 108.800 0.114 0.000 2.442 383 G HA2 0.363 4.321 3.960 -0.002 0.000 0.249 383 G HA3 0.363 4.321 3.960 -0.002 0.000 0.249 383 G C -0.962 174.050 174.900 0.187 0.000 1.263 383 G CA 0.101 45.290 45.100 0.149 0.000 0.846 383 G HN 0.414 nan 8.290 nan 0.000 0.555 384 Y N 2.200 122.561 120.300 0.103 0.000 2.352 384 Y HA 0.434 4.983 4.550 -0.002 0.000 0.326 384 Y C 0.305 176.260 175.900 0.092 0.000 1.166 384 Y CA -0.930 57.238 58.100 0.112 0.000 1.182 384 Y CB 1.166 39.728 38.460 0.170 0.000 1.216 384 Y HN 0.516 nan 8.280 nan 0.000 0.474 385 N N 0.000 118.318 118.700 -0.637 0.000 1.763 385 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 385 N CA 0.000 52.791 53.050 -0.432 0.000 0.885 385 N CB 0.000 38.331 38.487 -0.260 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667