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 3k5d_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXXX 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 0.000 176.646 176.600 0.077 0.000 1.382 1 E CA 0.000 56.438 56.400 0.063 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 M N 1.056 120.696 119.600 0.067 0.000 2.492 2 M HA 0.155 4.631 4.480 -0.006 0.000 0.255 2 M C 0.434 176.761 176.300 0.045 0.000 1.139 2 M CA 0.305 55.650 55.300 0.075 0.000 1.096 2 M CB 1.029 33.680 32.600 0.086 0.000 1.360 2 M HN -0.191 nan 8.290 nan 0.000 0.480 3 V N 2.860 122.789 119.914 0.025 0.000 2.557 3 V HA -0.097 4.019 4.120 -0.006 0.000 0.301 3 V C 0.522 176.604 176.094 -0.019 0.000 1.026 3 V CA 0.735 63.038 62.300 0.005 0.000 1.137 3 V CB 0.183 32.001 31.823 -0.008 0.000 0.917 3 V HN 0.557 nan 8.190 nan 0.000 0.484 4 D N 3.607 123.998 120.400 -0.016 0.000 2.873 4 D HA -0.157 4.479 4.640 -0.006 0.000 0.228 4 D C 0.731 176.999 176.300 -0.053 0.000 1.122 4 D CA 1.027 55.007 54.000 -0.033 0.000 0.758 4 D CB -0.987 39.784 40.800 -0.047 0.000 1.094 4 D HN 0.892 nan 8.370 nan 0.000 0.434 5 N N -0.084 118.602 118.700 -0.023 0.000 2.230 5 N HA 0.097 4.834 4.740 -0.006 0.000 0.202 5 N C 0.394 175.906 175.510 0.002 0.000 1.119 5 N CA -0.022 53.024 53.050 -0.007 0.000 0.851 5 N CB 0.010 38.535 38.487 0.063 0.000 0.990 5 N HN 0.366 nan 8.380 nan 0.000 0.497 6 L N 0.250 121.458 121.223 -0.024 0.000 2.334 6 L HA 0.559 4.896 4.340 -0.006 0.000 0.276 6 L C 0.383 177.175 176.870 -0.129 0.000 1.014 6 L CA -0.804 53.999 54.840 -0.061 0.000 0.815 6 L CB 1.890 43.948 42.059 -0.000 0.000 1.268 6 L HN -0.092 nan 8.230 nan 0.000 0.428 7 R N 0.631 120.884 120.500 -0.412 0.000 2.930 7 R HA 0.866 5.203 4.340 -0.006 0.000 0.257 7 R C -0.297 175.592 176.300 -0.686 0.000 1.107 7 R CA -0.439 55.370 56.100 -0.486 0.000 0.999 7 R CB 2.171 32.203 30.300 -0.448 0.000 1.209 7 R HN 0.845 nan 8.270 nan 0.000 0.486 8 G N 0.911 109.498 108.800 -0.354 0.000 2.466 8 G HA2 -0.099 3.857 3.960 -0.006 0.000 0.316 8 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.316 8 G C -1.493 173.195 174.900 -0.353 0.000 1.270 8 G CA -0.453 44.508 45.100 -0.231 0.000 0.982 8 G HN 0.579 nan 8.290 nan 0.000 0.506 9 K N -1.694 118.458 120.400 -0.414 0.000 2.263 9 K HA 0.794 5.111 4.320 -0.006 0.000 0.249 9 K C 1.446 177.673 176.600 -0.622 0.000 1.076 9 K CA 0.322 56.340 56.287 -0.449 0.000 0.884 9 K CB 0.869 33.279 32.500 -0.149 0.000 1.394 9 K HN 1.401 nan 8.250 nan 0.000 0.476 10 S N -1.085 114.462 115.700 -0.254 0.000 2.436 10 S HA -0.006 4.461 4.470 -0.006 0.000 0.228 10 S C 1.889 176.488 174.600 -0.002 0.000 1.014 10 S CA 0.878 59.068 58.200 -0.015 0.000 0.950 10 S CB -0.829 62.468 63.200 0.162 0.000 0.784 10 S HN 0.768 nan 8.310 nan 0.000 0.504 11 G N 0.869 109.659 108.800 -0.017 0.000 2.422 11 G HA2 -0.027 3.929 3.960 -0.006 0.000 0.218 11 G HA3 -0.027 3.929 3.960 -0.006 0.000 0.218 11 G C 1.317 176.233 174.900 0.026 0.000 1.140 11 G CA 0.454 45.562 45.100 0.013 0.000 0.775 11 G HN 0.639 nan 8.290 nan 0.000 0.545 12 Q N -0.713 119.099 119.800 0.020 0.000 2.118 12 Q HA 0.398 4.735 4.340 -0.006 0.000 0.219 12 Q C 0.558 176.683 176.000 0.208 0.000 0.794 12 Q CA 0.056 55.932 55.803 0.122 0.000 1.035 12 Q CB 1.779 30.579 28.738 0.103 0.000 1.177 12 Q HN 0.462 nan 8.270 nan 0.000 0.478 13 G N 0.862 109.669 108.800 0.012 0.000 2.730 13 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.686 13 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.686 13 G C -1.233 173.576 174.900 -0.152 0.000 1.343 13 G CA -0.939 44.140 45.100 -0.035 0.000 0.826 13 G HN 0.153 nan 8.290 nan 0.000 0.582 14 Y N 0.208 120.485 120.300 -0.038 0.000 2.330 14 Y HA 0.651 5.198 4.550 -0.006 0.000 0.336 14 Y C 0.757 176.606 175.900 -0.085 0.000 1.036 14 Y CA -0.290 57.754 58.100 -0.093 0.000 1.125 14 Y CB 1.524 39.925 38.460 -0.097 0.000 1.194 14 Y HN 0.764 nan 8.280 nan 0.000 0.469 15 Y N 0.206 120.549 120.300 0.071 0.000 2.562 15 Y HA 0.841 5.387 4.550 -0.006 0.000 0.343 15 Y C -1.379 174.550 175.900 0.049 0.000 1.025 15 Y CA -1.729 56.381 58.100 0.016 0.000 1.082 15 Y CB 0.918 39.417 38.460 0.066 0.000 1.264 15 Y HN 0.423 nan 8.280 nan 0.000 0.478 16 V N 1.389 121.422 119.914 0.199 0.000 2.864 16 V HA 0.404 4.521 4.120 -0.006 0.000 0.314 16 V C -0.830 175.370 176.094 0.178 0.000 1.073 16 V CA -0.915 61.465 62.300 0.132 0.000 0.956 16 V CB 1.864 33.705 31.823 0.031 0.000 1.023 16 V HN 0.985 nan 8.190 nan 0.000 0.435 17 E N 4.787 125.084 120.200 0.162 0.000 2.283 17 E HA 0.552 4.899 4.350 -0.006 0.000 0.278 17 E C -0.961 175.664 176.600 0.043 0.000 1.027 17 E CA -0.357 56.118 56.400 0.126 0.000 0.843 17 E CB 1.057 30.841 29.700 0.141 0.000 1.062 17 E HN 0.679 nan 8.360 nan 0.000 0.401 18 M N 1.926 121.540 119.600 0.024 0.000 2.618 18 M HA 0.338 4.815 4.480 -0.006 0.000 0.281 18 M C -0.886 175.413 176.300 -0.001 0.000 1.267 18 M CA -0.945 54.347 55.300 -0.013 0.000 0.845 18 M CB 2.572 35.143 32.600 -0.050 0.000 1.732 18 M HN 0.559 nan 8.290 nan 0.000 0.461 19 T N -0.309 114.242 114.554 -0.004 0.000 2.876 19 T HA 0.829 5.175 4.350 -0.006 0.000 0.289 19 T C -0.700 174.006 174.700 0.009 0.000 1.014 19 T CA -0.804 61.297 62.100 0.001 0.000 0.986 19 T CB 1.546 70.414 68.868 0.000 0.000 1.021 19 T HN 0.693 nan 8.240 nan 0.000 0.458 20 V N -1.080 118.824 119.914 -0.017 0.000 2.876 20 V HA 1.018 5.135 4.120 -0.006 0.000 0.312 20 V C 0.446 176.562 176.094 0.036 0.000 1.085 20 V CA 0.027 62.306 62.300 -0.035 0.000 0.945 20 V CB 0.744 32.415 31.823 -0.253 0.000 1.017 20 V HN 2.033 nan 8.190 nan 0.000 0.428 21 G N 2.585 111.446 108.800 0.102 0.000 2.756 21 G HA2 0.179 4.135 3.960 -0.006 0.000 0.678 21 G HA3 0.179 4.135 3.960 -0.006 0.000 0.678 21 G C -0.455 174.513 174.900 0.112 0.000 1.349 21 G CA -0.314 44.890 45.100 0.172 0.000 0.847 21 G HN 1.882 nan 8.290 nan 0.000 0.548 22 S N 2.262 118.027 115.700 0.108 0.000 2.733 22 S HA 0.711 5.177 4.470 -0.006 0.000 0.294 22 S C -2.260 172.376 174.600 0.060 0.000 1.149 22 S CA -0.648 57.595 58.200 0.071 0.000 1.034 22 S CB 2.764 66.003 63.200 0.065 0.000 1.015 22 S HN 0.816 nan 8.310 nan 0.000 0.486 23 P HA 0.268 nan 4.420 nan 0.000 0.271 23 P C -2.898 174.428 177.300 0.043 0.000 1.233 23 P CA -1.535 61.586 63.100 0.035 0.000 0.789 23 P CB -0.887 30.826 31.700 0.021 0.000 0.951 24 P HA 0.084 nan 4.420 nan 0.000 0.263 24 P C -0.408 176.909 177.300 0.028 0.000 1.195 24 P CA 0.658 63.777 63.100 0.032 0.000 0.762 24 P CB 0.130 31.840 31.700 0.017 0.000 0.799 25 Q N 1.624 121.447 119.800 0.038 0.000 2.290 25 Q HA 0.299 4.635 4.340 -0.006 0.000 0.259 25 Q C -0.205 175.801 176.000 0.010 0.000 0.941 25 Q CA -0.422 55.399 55.803 0.030 0.000 0.912 25 Q CB 1.100 29.883 28.738 0.075 0.000 1.244 25 Q HN 0.352 nan 8.270 nan 0.000 0.441 26 T N 3.736 118.291 114.554 0.003 0.000 2.832 26 T HA 0.505 4.851 4.350 -0.006 0.000 0.296 26 T C -0.221 174.483 174.700 0.007 0.000 0.968 26 T CA -0.143 61.959 62.100 0.003 0.000 1.107 26 T CB 0.269 69.139 68.868 0.003 0.000 0.916 26 T HN 0.328 nan 8.240 nan 0.000 0.517 27 L N 3.234 124.467 121.223 0.016 0.000 2.434 27 L HA 0.440 4.777 4.340 -0.006 0.000 0.260 27 L C -0.096 176.802 176.870 0.047 0.000 0.983 27 L CA -0.951 53.904 54.840 0.024 0.000 0.820 27 L CB 2.308 44.379 42.059 0.020 0.000 1.361 27 L HN 0.563 nan 8.230 nan 0.000 0.410 28 N N 2.621 121.344 118.700 0.038 0.000 2.408 28 N HA 0.430 5.167 4.740 -0.006 0.000 0.257 28 N C -1.093 174.486 175.510 0.116 0.000 1.064 28 N CA -0.569 52.515 53.050 0.057 0.000 0.952 28 N CB 1.129 39.513 38.487 -0.172 0.000 1.093 28 N HN 0.214 nan 8.380 nan 0.000 0.490 29 I N 3.119 123.774 120.570 0.142 0.000 2.404 29 I HA 0.243 4.409 4.170 -0.006 0.000 0.293 29 I C 0.182 176.321 176.117 0.037 0.000 0.992 29 I CA -0.818 60.545 61.300 0.106 0.000 1.149 29 I CB 1.383 39.434 38.000 0.085 0.000 1.315 29 I HN 0.433 nan 8.210 nan 0.000 0.446 30 L N 6.996 128.120 121.223 -0.165 0.000 2.416 30 L HA 0.267 4.603 4.340 -0.006 0.000 0.272 30 L C -0.319 176.408 176.870 -0.237 0.000 1.161 30 L CA -0.046 54.559 54.840 -0.391 0.000 0.845 30 L CB 0.959 42.347 42.059 -1.118 0.000 1.119 30 L HN 0.327 nan 8.230 nan 0.000 0.464 31 V N 4.706 124.521 119.914 -0.166 0.000 2.353 31 V HA 0.209 4.325 4.120 -0.006 0.000 0.264 31 V C -0.519 175.487 176.094 -0.145 0.000 1.049 31 V CA -0.186 62.022 62.300 -0.154 0.000 0.896 31 V CB 0.936 32.685 31.823 -0.123 0.000 1.025 31 V HN 0.755 nan 8.190 nan 0.000 0.475 32 D N 3.024 123.339 120.400 -0.142 0.000 2.462 32 D HA 0.295 4.932 4.640 -0.006 0.000 0.245 32 D C 1.026 177.296 176.300 -0.050 0.000 1.122 32 D CA -0.273 53.676 54.000 -0.085 0.000 0.864 32 D CB 1.714 42.471 40.800 -0.072 0.000 1.098 32 D HN 0.555 nan 8.370 nan 0.000 0.541 33 T N 0.041 114.577 114.554 -0.031 0.000 3.169 33 T HA 0.207 4.554 4.350 -0.006 0.000 0.250 33 T C 1.405 176.227 174.700 0.203 0.000 1.111 33 T CA 0.032 62.152 62.100 0.033 0.000 1.010 33 T CB 0.362 69.151 68.868 -0.132 0.000 0.984 33 T HN 0.316 nan 8.240 nan 0.000 0.537 34 G N 0.870 109.766 108.800 0.160 0.000 3.324 34 G HA2 0.450 4.407 3.960 -0.006 0.000 0.251 34 G HA3 0.450 4.407 3.960 -0.006 0.000 0.251 34 G C 0.278 175.305 174.900 0.211 0.000 1.072 34 G CA 0.091 45.336 45.100 0.243 0.000 0.787 34 G HN 0.711 nan 8.290 nan 0.000 0.537 35 S N -1.739 114.037 115.700 0.127 0.000 2.720 35 S HA 0.696 5.162 4.470 -0.006 0.000 0.287 35 S C -0.040 174.586 174.600 0.043 0.000 1.168 35 S CA -0.336 57.927 58.200 0.104 0.000 0.832 35 S CB 1.913 65.303 63.200 0.316 0.000 1.166 35 S HN -0.076 nan 8.310 nan 0.000 0.493 36 S N 0.164 115.893 115.700 0.050 0.000 3.009 36 S HA 0.390 4.856 4.470 -0.006 0.000 0.254 36 S C -0.785 173.895 174.600 0.133 0.000 1.004 36 S CA -0.463 57.769 58.200 0.053 0.000 1.119 36 S CB -0.382 62.819 63.200 0.001 0.000 1.075 36 S HN 0.683 nan 8.310 nan 0.000 0.618 37 N N 1.340 120.162 118.700 0.203 0.000 2.392 37 N HA 0.439 5.176 4.740 -0.006 0.000 0.283 37 N C -1.319 174.409 175.510 0.363 0.000 1.003 37 N CA -0.408 52.816 53.050 0.290 0.000 0.892 37 N CB 1.103 39.798 38.487 0.346 0.000 1.193 37 N HN 0.293 nan 8.380 nan 0.000 0.487 38 F N 2.581 122.622 119.950 0.151 0.000 2.390 38 F HA 0.639 5.163 4.527 -0.006 0.000 0.361 38 F C -0.272 175.549 175.800 0.035 0.000 1.124 38 F CA -0.603 57.440 58.000 0.072 0.000 1.149 38 F CB 0.287 39.329 39.000 0.070 0.000 1.160 38 F HN 0.448 nan 8.300 nan 0.000 0.501 39 A N 5.794 128.451 122.820 -0.273 0.000 2.475 39 A HA 0.770 5.086 4.320 -0.006 0.000 0.301 39 A C -1.412 175.899 177.584 -0.455 0.000 1.059 39 A CA -0.523 51.194 52.037 -0.534 0.000 0.710 39 A CB 1.748 20.198 19.000 -0.917 0.000 1.288 39 A HN 0.945 nan 8.150 nan 0.000 0.408 40 V N -0.836 118.844 119.914 -0.391 0.000 2.925 40 V HA 0.918 5.035 4.120 -0.006 0.000 0.311 40 V C 0.373 176.471 176.094 0.008 0.000 1.104 40 V CA -0.295 61.921 62.300 -0.140 0.000 0.954 40 V CB 1.301 33.001 31.823 -0.205 0.000 1.022 40 V HN 1.725 nan 8.190 nan 0.000 0.427 41 G N 1.428 110.319 108.800 0.153 0.000 2.313 41 G HA2 0.507 4.463 3.960 -0.006 0.000 0.250 41 G HA3 0.507 4.463 3.960 -0.006 0.000 0.250 41 G C 0.548 175.529 174.900 0.134 0.000 1.281 41 G CA 0.178 45.362 45.100 0.141 0.000 0.917 41 G HN 1.867 nan 8.290 nan 0.000 0.501 42 A N 1.644 124.504 122.820 0.068 0.000 2.564 42 A HA 0.783 5.100 4.320 -0.006 0.000 0.279 42 A C 0.823 178.357 177.584 -0.082 0.000 1.232 42 A CA 0.698 52.780 52.037 0.074 0.000 0.950 42 A CB 0.116 19.122 19.000 0.011 0.000 1.138 42 A HN 1.799 nan 8.150 nan 0.000 0.526 43 A N 0.350 122.948 122.820 -0.371 0.000 2.604 43 A HA 0.748 5.065 4.320 -0.006 0.000 0.295 43 A C -3.231 173.753 177.584 -1.001 0.000 1.067 43 A CA -1.434 50.207 52.037 -0.661 0.000 0.683 43 A CB 0.861 19.703 19.000 -0.263 0.000 1.281 43 A HN 0.031 nan 8.150 nan 0.000 0.407 44 P HA 0.249 nan 4.420 nan 0.000 0.268 44 P C -0.891 176.264 177.300 -0.241 0.000 1.208 44 P CA 0.634 63.393 63.100 -0.568 0.000 0.777 44 P CB 0.395 31.943 31.700 -0.254 0.000 0.875 45 H N 1.266 120.180 119.070 -0.260 0.000 3.121 45 H HA 0.186 4.738 4.556 -0.006 0.000 0.337 45 H C -2.294 172.910 175.328 -0.208 0.000 1.198 45 H CA -1.314 54.600 56.048 -0.224 0.000 1.274 45 H CB 1.517 31.134 29.762 -0.242 0.000 1.954 45 H HN 0.052 nan 8.280 nan 0.000 0.531 46 P HA -0.061 nan 4.420 nan 0.000 0.217 46 P C 1.055 178.487 177.300 0.221 0.000 1.148 46 P CA 1.461 64.486 63.100 -0.125 0.000 0.828 46 P CB 0.007 31.444 31.700 -0.437 0.000 0.783 47 F N -2.175 117.926 119.950 0.251 0.000 2.727 47 F HA 0.182 4.705 4.527 -0.006 0.000 0.302 47 F C 0.892 176.406 175.800 -0.477 0.000 1.097 47 F CA -0.635 57.274 58.000 -0.151 0.000 1.330 47 F CB 0.280 39.188 39.000 -0.154 0.000 1.084 47 F HN -0.223 nan 8.300 nan 0.000 0.578 48 L N 0.792 121.865 121.223 -0.250 0.000 2.275 48 L HA 0.243 4.580 4.340 -0.006 0.000 0.288 48 L C 1.143 177.873 176.870 -0.233 0.000 1.046 48 L CA -0.621 53.979 54.840 -0.399 0.000 0.805 48 L CB 0.980 42.797 42.059 -0.403 0.000 1.193 48 L HN 0.105 nan 8.230 nan 0.000 0.426 49 H N 3.164 122.182 119.070 -0.087 0.000 2.343 49 H HA 0.068 4.620 4.556 -0.006 0.000 0.303 49 H C 0.512 175.834 175.328 -0.011 0.000 1.068 49 H CA 0.836 56.858 56.048 -0.043 0.000 1.359 49 H CB 0.299 30.018 29.762 -0.072 0.000 1.402 49 H HN 0.569 nan 8.280 nan 0.000 0.515 50 R N -0.642 119.915 120.500 0.096 0.000 2.905 50 R HA 0.493 4.829 4.340 -0.006 0.000 0.260 50 R C -1.419 174.938 176.300 0.095 0.000 1.086 50 R CA -0.945 55.167 56.100 0.021 0.000 0.978 50 R CB 1.989 32.268 30.300 -0.034 0.000 1.215 50 R HN 0.098 nan 8.270 nan 0.000 0.480 51 Y N -3.092 117.190 120.300 -0.030 0.000 2.713 51 Y HA 0.406 4.952 4.550 -0.006 0.000 0.335 51 Y C -1.662 174.272 175.900 0.058 0.000 1.222 51 Y CA -1.731 56.358 58.100 -0.018 0.000 1.061 51 Y CB 0.489 38.916 38.460 -0.055 0.000 1.314 51 Y HN 0.580 nan 8.280 nan 0.000 0.453 52 Y N 2.780 123.143 120.300 0.106 0.000 2.544 52 Y HA 0.323 4.870 4.550 -0.006 0.000 0.330 52 Y C -0.533 175.389 175.900 0.036 0.000 1.136 52 Y CA -0.591 57.513 58.100 0.007 0.000 1.417 52 Y CB 0.830 39.274 38.460 -0.027 0.000 1.229 52 Y HN 0.689 nan 8.280 nan 0.000 0.532 53 Q N 7.109 126.784 119.800 -0.209 0.000 2.508 53 Q HA 0.292 4.628 4.340 -0.006 0.000 0.247 53 Q C 0.806 176.463 176.000 -0.571 0.000 1.047 53 Q CA -0.463 55.141 55.803 -0.332 0.000 0.783 53 Q CB 1.095 29.717 28.738 -0.194 0.000 1.172 53 Q HN 0.786 nan 8.270 nan 0.000 0.515 54 R N 0.928 120.879 120.500 -0.915 0.000 2.159 54 R HA -0.211 4.126 4.340 -0.006 0.000 0.237 54 R C 1.814 177.859 176.300 -0.425 0.000 1.131 54 R CA 1.544 57.065 56.100 -0.966 0.000 0.982 54 R CB 0.050 29.476 30.300 -1.456 0.000 0.868 54 R HN 0.621 nan 8.270 nan 0.000 0.453 55 Q N 0.491 120.121 119.800 -0.284 0.000 2.541 55 Q HA -0.070 4.266 4.340 -0.006 0.000 0.215 55 Q C 1.052 177.007 176.000 -0.076 0.000 0.977 55 Q CA 0.958 56.686 55.803 -0.125 0.000 0.934 55 Q CB 0.153 28.835 28.738 -0.092 0.000 0.988 55 Q HN 0.395 nan 8.270 nan 0.000 0.521 56 L N 0.151 121.319 121.223 -0.092 0.000 3.016 56 L HA 0.338 4.674 4.340 -0.006 0.000 0.267 56 L C 0.227 177.100 176.870 0.006 0.000 1.182 56 L CA -0.420 54.397 54.840 -0.038 0.000 0.997 56 L CB 1.235 43.265 42.059 -0.047 0.000 1.354 56 L HN 0.010 nan 8.230 nan 0.000 0.569 57 S N -0.164 115.551 115.700 0.026 0.000 2.474 57 S HA 0.212 4.679 4.470 -0.006 0.000 0.321 57 S C 1.123 175.796 174.600 0.122 0.000 1.080 57 S CA -0.449 57.813 58.200 0.103 0.000 1.106 57 S CB 1.306 64.622 63.200 0.193 0.000 0.984 57 S HN 0.299 nan 8.310 nan 0.000 0.464 58 S N 2.869 118.626 115.700 0.095 0.000 2.607 58 S HA -0.028 4.438 4.470 -0.006 0.000 0.224 58 S C 1.169 175.824 174.600 0.093 0.000 0.969 58 S CA 0.745 58.993 58.200 0.082 0.000 0.927 58 S CB -0.550 62.683 63.200 0.054 0.000 0.772 58 S HN 0.842 nan 8.310 nan 0.000 0.533 59 T N -2.912 111.719 114.554 0.128 0.000 3.040 59 T HA 0.249 4.595 4.350 -0.006 0.000 0.266 59 T C 0.069 174.866 174.700 0.162 0.000 1.005 59 T CA -0.594 61.577 62.100 0.118 0.000 0.906 59 T CB -0.559 68.373 68.868 0.106 0.000 1.082 59 T HN 0.384 nan 8.240 nan 0.000 0.531 60 Y N 3.435 123.787 120.300 0.087 0.000 2.526 60 Y HA 0.458 5.004 4.550 -0.006 0.000 0.330 60 Y C 0.044 175.986 175.900 0.069 0.000 1.156 60 Y CA -1.110 57.052 58.100 0.103 0.000 1.419 60 Y CB 0.415 38.926 38.460 0.085 0.000 1.250 60 Y HN 0.046 nan 8.280 nan 0.000 0.540 61 R N 4.892 124.996 120.500 -0.660 0.000 2.513 61 R HA 0.187 4.524 4.340 -0.006 0.000 0.301 61 R C -1.388 174.390 176.300 -0.870 0.000 0.968 61 R CA -1.025 54.701 56.100 -0.624 0.000 0.872 61 R CB 1.269 31.426 30.300 -0.238 0.000 1.177 61 R HN 0.655 nan 8.270 nan 0.000 0.444 62 D N 3.315 123.294 120.400 -0.700 0.000 2.308 62 D HA 0.078 4.714 4.640 -0.006 0.000 0.251 62 D C 0.611 176.832 176.300 -0.131 0.000 1.127 62 D CA -0.071 53.729 54.000 -0.332 0.000 0.876 62 D CB 1.313 42.057 40.800 -0.093 0.000 1.176 62 D HN 0.491 nan 8.370 nan 0.000 0.446 63 L N 3.198 124.397 121.223 -0.039 0.000 2.567 63 L HA 0.156 4.493 4.340 -0.006 0.000 0.225 63 L C 0.856 177.737 176.870 0.018 0.000 1.119 63 L CA -0.105 54.733 54.840 -0.004 0.000 0.871 63 L CB -0.035 42.041 42.059 0.029 0.000 1.036 63 L HN 0.453 nan 8.230 nan 0.000 0.459 64 R N 0.671 121.190 120.500 0.031 0.000 3.416 64 R HA -0.170 4.166 4.340 -0.006 0.000 0.263 64 R C -0.661 175.664 176.300 0.042 0.000 1.053 64 R CA 0.750 56.872 56.100 0.037 0.000 0.705 64 R CB -1.527 28.786 30.300 0.022 0.000 1.124 64 R HN 0.259 nan 8.270 nan 0.000 0.444 65 K N -0.531 119.903 120.400 0.057 0.000 2.427 65 K HA 0.466 4.783 4.320 -0.006 0.000 0.252 65 K C 0.373 177.020 176.600 0.078 0.000 0.931 65 K CA -0.309 56.013 56.287 0.059 0.000 0.793 65 K CB 2.267 34.801 32.500 0.057 0.000 1.211 65 K HN 0.159 nan 8.250 nan 0.000 0.426 66 G N 0.698 109.540 108.800 0.071 0.000 2.537 66 G HA2 0.517 4.474 3.960 -0.006 0.000 0.273 66 G HA3 0.517 4.474 3.960 -0.006 0.000 0.273 66 G C -1.049 173.911 174.900 0.100 0.000 1.189 66 G CA -0.360 44.793 45.100 0.088 0.000 0.881 66 G HN 0.324 nan 8.290 nan 0.000 0.535 67 V N 0.381 120.376 119.914 0.135 0.000 3.120 67 V HA 0.754 4.870 4.120 -0.006 0.000 0.303 67 V C -2.124 174.042 176.094 0.120 0.000 1.238 67 V CA -0.927 61.449 62.300 0.127 0.000 1.008 67 V CB 2.092 34.019 31.823 0.173 0.000 1.064 67 V HN 0.964 nan 8.190 nan 0.000 0.434 68 Y N 4.558 124.740 120.300 -0.197 0.000 2.441 68 Y HA 0.787 5.333 4.550 -0.006 0.000 0.334 68 Y C -1.679 173.843 175.900 -0.628 0.000 1.061 68 Y CA -0.662 57.212 58.100 -0.376 0.000 1.032 68 Y CB 2.171 40.495 38.460 -0.228 0.000 1.266 68 Y HN 0.495 nan 8.280 nan 0.000 0.441 69 V N 8.540 127.388 119.914 -1.777 0.000 2.483 69 V HA 0.531 4.648 4.120 -0.006 0.000 0.297 69 V C -2.542 172.472 176.094 -1.800 0.000 1.027 69 V CA -1.683 59.566 62.300 -1.752 0.000 0.855 69 V CB 1.980 32.685 31.823 -1.864 0.000 0.995 69 V HN 0.673 nan 8.190 nan 0.000 0.424 70 P HA 0.518 nan 4.420 nan 0.000 0.296 70 P C -1.690 175.195 177.300 -0.692 0.000 1.306 70 P CA -0.417 62.195 63.100 -0.813 0.000 0.818 70 P CB 1.220 32.656 31.700 -0.439 0.000 0.969 71 Y N -0.303 119.896 120.300 -0.168 0.000 2.602 71 Y HA 0.285 4.832 4.550 -0.006 0.000 0.330 71 Y C 2.328 178.226 175.900 -0.004 0.000 1.114 71 Y CA -0.449 57.625 58.100 -0.043 0.000 1.182 71 Y CB 0.251 38.738 38.460 0.045 0.000 1.305 71 Y HN 0.197 nan 8.280 nan 0.000 0.502 72 T N -0.170 114.504 114.554 0.199 0.000 2.721 72 T HA -0.240 4.107 4.350 -0.006 0.000 0.268 72 T C 0.332 175.100 174.700 0.113 0.000 1.038 72 T CA 1.764 63.930 62.100 0.109 0.000 1.145 72 T CB -0.236 68.679 68.868 0.078 0.000 0.858 72 T HN 0.435 nan 8.240 nan 0.000 0.459 73 Q N -0.699 119.198 119.800 0.161 0.000 2.263 73 Q HA 0.504 4.841 4.340 -0.006 0.000 0.266 73 Q C -0.512 175.626 176.000 0.229 0.000 1.002 73 Q CA 0.350 56.244 55.803 0.152 0.000 0.790 73 Q CB 1.617 30.423 28.738 0.113 0.000 1.272 73 Q HN 0.422 nan 8.270 nan 0.000 0.435 74 G N 2.701 111.638 108.800 0.229 0.000 2.675 74 G HA2 0.135 4.092 3.960 -0.006 0.000 0.686 74 G HA3 0.135 4.092 3.960 -0.006 0.000 0.686 74 G C -1.491 173.593 174.900 0.306 0.000 1.215 74 G CA -0.295 44.996 45.100 0.318 0.000 0.777 74 G HN 0.846 nan 8.290 nan 0.000 0.638 75 K N -0.399 120.117 120.400 0.194 0.000 2.597 75 K HA 0.773 5.090 4.320 -0.006 0.000 0.282 75 K C -0.783 175.752 176.600 -0.108 0.000 0.975 75 K CA -1.110 55.100 56.287 -0.129 0.000 0.867 75 K CB 1.668 34.075 32.500 -0.155 0.000 1.465 75 K HN 1.627 nan 8.250 nan 0.000 0.417 76 W N 0.364 121.475 121.300 -0.314 0.000 3.167 76 W HA 0.535 5.191 4.660 -0.006 0.000 0.324 76 W C -1.434 175.028 176.519 -0.094 0.000 1.230 76 W CA -0.600 56.604 57.345 -0.235 0.000 1.184 76 W CB 0.917 30.095 29.460 -0.469 0.000 1.414 76 W HN 0.648 nan 8.180 nan 0.000 0.551 77 E N 0.595 121.020 120.200 0.375 0.000 2.212 77 E HA 0.729 5.075 4.350 -0.006 0.000 0.270 77 E C 0.010 176.866 176.600 0.428 0.000 0.956 77 E CA -0.540 56.071 56.400 0.352 0.000 0.825 77 E CB 2.410 32.242 29.700 0.221 0.000 1.167 77 E HN 0.693 nan 8.360 nan 0.000 0.400 78 G N 0.908 109.937 108.800 0.383 0.000 2.606 78 G HA2 0.356 4.313 3.960 -0.006 0.000 0.300 78 G HA3 0.356 4.313 3.960 -0.006 0.000 0.300 78 G C -1.663 173.361 174.900 0.206 0.000 1.360 78 G CA -0.808 44.452 45.100 0.267 0.000 0.783 78 G HN 0.507 nan 8.290 nan 0.000 0.484 79 E N 0.287 120.581 120.200 0.156 0.000 2.210 79 E HA 0.570 4.916 4.350 -0.006 0.000 0.266 79 E C -0.407 176.290 176.600 0.162 0.000 0.883 79 E CA -0.811 55.676 56.400 0.145 0.000 0.761 79 E CB 2.443 32.217 29.700 0.123 0.000 1.156 79 E HN 0.364 nan 8.360 nan 0.000 0.412 80 L N 1.556 122.872 121.223 0.154 0.000 2.468 80 L HA 0.554 4.891 4.340 -0.006 0.000 0.253 80 L C 0.796 177.768 176.870 0.171 0.000 1.237 80 L CA 0.482 55.414 54.840 0.154 0.000 0.823 80 L CB 0.328 42.462 42.059 0.124 0.000 1.124 80 L HN 0.958 nan 8.230 nan 0.000 0.504 81 G N -0.800 108.094 108.800 0.157 0.000 2.347 81 G HA2 0.371 4.328 3.960 -0.006 0.000 0.303 81 G HA3 0.371 4.328 3.960 -0.006 0.000 0.303 81 G C -1.090 173.901 174.900 0.151 0.000 1.481 81 G CA -0.192 44.987 45.100 0.132 0.000 0.914 81 G HN 0.730 nan 8.290 nan 0.000 0.638 82 T N -1.586 113.013 114.554 0.075 0.000 2.930 82 T HA 0.864 5.210 4.350 -0.006 0.000 0.290 82 T C -1.056 173.748 174.700 0.173 0.000 1.052 82 T CA -0.454 61.720 62.100 0.123 0.000 1.017 82 T CB 2.986 71.895 68.868 0.067 0.000 1.137 82 T HN 0.910 nan 8.240 nan 0.000 0.511 83 D N -0.406 120.107 120.400 0.188 0.000 2.755 83 D HA 0.241 4.878 4.640 -0.006 0.000 0.277 83 D C -1.165 175.230 176.300 0.158 0.000 1.261 83 D CA -0.609 53.513 54.000 0.203 0.000 0.759 83 D CB 1.562 42.547 40.800 0.308 0.000 1.279 83 D HN 0.684 nan 8.370 nan 0.000 0.420 84 L N 1.096 122.399 121.223 0.132 0.000 2.331 84 L HA 0.506 4.842 4.340 -0.006 0.000 0.278 84 L C -0.030 176.908 176.870 0.114 0.000 1.106 84 L CA -0.548 54.355 54.840 0.104 0.000 0.824 84 L CB 1.134 43.238 42.059 0.075 0.000 1.142 84 L HN 0.086 nan 8.230 nan 0.000 0.443 85 V N 2.193 122.187 119.914 0.133 0.000 2.735 85 V HA 0.569 4.686 4.120 -0.006 0.000 0.310 85 V C -0.261 175.905 176.094 0.118 0.000 1.061 85 V CA -0.405 61.986 62.300 0.151 0.000 0.913 85 V CB 2.198 34.188 31.823 0.277 0.000 1.005 85 V HN 0.844 nan 8.190 nan 0.000 0.428 86 S N 3.452 119.194 115.700 0.069 0.000 2.595 86 S HA 0.726 5.193 4.470 -0.006 0.000 0.281 86 S C -0.896 173.711 174.600 0.012 0.000 1.117 86 S CA -0.544 57.683 58.200 0.045 0.000 0.873 86 S CB 1.963 65.175 63.200 0.019 0.000 1.108 86 S HN 0.545 nan 8.310 nan 0.000 0.477 87 I N 2.922 123.499 120.570 0.012 0.000 2.390 87 I HA 0.286 4.453 4.170 -0.006 0.000 0.283 87 I C -1.956 174.139 176.117 -0.036 0.000 1.016 87 I CA -2.244 59.048 61.300 -0.012 0.000 1.151 87 I CB 1.774 39.781 38.000 0.011 0.000 1.293 87 I HN 0.399 nan 8.210 nan 0.000 0.458 88 P HA -0.196 nan 4.420 nan 0.000 0.211 88 P C 0.554 177.709 177.300 -0.242 0.000 1.181 88 P CA 1.536 64.502 63.100 -0.222 0.000 0.929 88 P CB 0.054 31.538 31.700 -0.361 0.000 0.789 89 H N -0.470 118.615 119.070 0.026 0.000 2.794 89 H HA 0.483 5.036 4.556 -0.006 0.000 0.256 89 H C 1.031 176.377 175.328 0.029 0.000 1.637 89 H CA 0.299 56.362 56.048 0.026 0.000 1.222 89 H CB -0.849 28.928 29.762 0.026 0.000 1.545 89 H HN 0.156 nan 8.280 nan 0.000 0.518 90 G N 0.737 109.590 108.800 0.088 0.000 2.870 90 G HA2 0.298 4.254 3.960 -0.006 0.000 0.299 90 G HA3 0.298 4.254 3.960 -0.006 0.000 0.299 90 G C -2.764 172.171 174.900 0.059 0.000 1.324 90 G CA -1.421 43.727 45.100 0.079 0.000 0.808 90 G HN -0.068 nan 8.290 nan 0.000 0.535 91 P HA 0.054 nan 4.420 nan 0.000 0.264 91 P C -0.605 176.708 177.300 0.021 0.000 1.183 91 P CA -0.100 63.023 63.100 0.040 0.000 0.763 91 P CB 0.477 32.196 31.700 0.033 0.000 0.807 92 N N 2.119 120.828 118.700 0.016 0.000 3.050 92 N HA 0.170 4.906 4.740 -0.006 0.000 0.289 92 N C 0.109 175.615 175.510 -0.007 0.000 1.209 92 N CA 0.079 53.132 53.050 0.004 0.000 1.154 92 N CB -0.155 38.336 38.487 0.007 0.000 1.444 92 N HN 0.281 nan 8.380 nan 0.000 0.529 93 V N -2.113 117.794 119.914 -0.011 0.000 3.130 93 V HA 0.683 4.800 4.120 -0.006 0.000 0.310 93 V C -0.053 176.030 176.094 -0.019 0.000 1.158 93 V CA -0.726 61.556 62.300 -0.028 0.000 1.029 93 V CB 2.191 33.982 31.823 -0.054 0.000 1.057 93 V HN 0.066 nan 8.190 nan 0.000 0.436 94 T N 2.010 116.548 114.554 -0.027 0.000 2.861 94 T HA 0.792 5.139 4.350 -0.006 0.000 0.287 94 T C -0.506 174.176 174.700 -0.030 0.000 1.003 94 T CA -0.309 61.785 62.100 -0.009 0.000 0.977 94 T CB 1.518 70.387 68.868 0.002 0.000 0.996 94 T HN 1.608 nan 8.240 nan 0.000 0.448 95 V N 1.032 120.936 119.914 -0.016 0.000 2.962 95 V HA 0.757 4.874 4.120 -0.006 0.000 0.313 95 V C -0.580 175.517 176.094 0.004 0.000 1.099 95 V CA -1.522 60.745 62.300 -0.054 0.000 0.971 95 V CB 2.026 33.748 31.823 -0.169 0.000 1.028 95 V HN 0.854 nan 8.190 nan 0.000 0.430 96 R N 2.147 122.643 120.500 -0.007 0.000 2.229 96 R HA 0.822 5.159 4.340 -0.006 0.000 0.328 96 R C -0.365 175.961 176.300 0.042 0.000 1.009 96 R CA 0.364 56.487 56.100 0.038 0.000 0.864 96 R CB 0.951 31.266 30.300 0.025 0.000 1.085 96 R HN 1.327 nan 8.270 nan 0.000 0.453 97 A N 3.989 126.885 122.820 0.126 0.000 2.515 97 A HA 0.429 4.745 4.320 -0.006 0.000 0.296 97 A C -1.175 176.552 177.584 0.239 0.000 1.094 97 A CA -1.114 51.025 52.037 0.169 0.000 0.718 97 A CB 1.365 20.517 19.000 0.253 0.000 1.307 97 A HN 0.791 nan 8.150 nan 0.000 0.408 98 N N 0.471 119.311 118.700 0.232 0.000 2.492 98 N HA 0.360 5.097 4.740 -0.006 0.000 0.262 98 N C -0.862 174.814 175.510 0.277 0.000 1.202 98 N CA 0.694 53.876 53.050 0.220 0.000 0.926 98 N CB 0.542 39.139 38.487 0.184 0.000 1.078 98 N HN 0.517 nan 8.380 nan 0.000 0.454 99 I N 0.775 121.444 120.570 0.165 0.000 2.512 99 I HA 0.304 4.470 4.170 -0.006 0.000 0.287 99 I C -0.290 175.835 176.117 0.013 0.000 1.069 99 I CA -1.025 60.259 61.300 -0.026 0.000 1.056 99 I CB 1.898 39.835 38.000 -0.106 0.000 1.229 99 I HN 0.365 nan 8.210 nan 0.000 0.429 100 A N 4.800 127.576 122.820 -0.073 0.000 2.320 100 A HA 0.746 5.062 4.320 -0.006 0.000 0.287 100 A C 0.319 177.839 177.584 -0.107 0.000 1.181 100 A CA -0.378 51.648 52.037 -0.019 0.000 0.831 100 A CB 0.573 19.585 19.000 0.020 0.000 1.102 100 A HN 0.829 nan 8.150 nan 0.000 0.513 101 A N 4.105 126.939 122.820 0.023 0.000 2.415 101 A HA 0.517 4.834 4.320 -0.006 0.000 0.309 101 A C 0.151 177.728 177.584 -0.012 0.000 1.356 101 A CA -0.351 51.702 52.037 0.028 0.000 0.998 101 A CB -0.521 18.507 19.000 0.047 0.000 1.145 101 A HN 0.768 nan 8.150 nan 0.000 0.545 102 I N 3.256 123.770 120.570 -0.093 0.000 2.587 102 I HA 0.015 4.182 4.170 -0.006 0.000 0.284 102 I C 1.612 177.765 176.117 0.061 0.000 1.134 102 I CA 0.597 61.864 61.300 -0.055 0.000 1.410 102 I CB 0.945 38.853 38.000 -0.153 0.000 1.392 102 I HN 0.844 nan 8.210 nan 0.000 0.545 103 T N 1.281 115.895 114.554 0.101 0.000 2.978 103 T HA 0.251 4.597 4.350 -0.006 0.000 0.248 103 T C 0.508 175.273 174.700 0.108 0.000 1.018 103 T CA -0.149 61.996 62.100 0.076 0.000 1.026 103 T CB 0.532 69.434 68.868 0.058 0.000 1.032 103 T HN 0.423 nan 8.240 nan 0.000 0.485 104 E N 1.690 121.985 120.200 0.158 0.000 2.314 104 E HA 0.657 5.004 4.350 -0.006 0.000 0.272 104 E C -1.119 175.614 176.600 0.221 0.000 0.884 104 E CA -0.522 55.977 56.400 0.164 0.000 0.753 104 E CB 2.347 32.123 29.700 0.126 0.000 1.213 104 E HN 0.471 nan 8.360 nan 0.000 0.432 105 S N 0.929 116.764 115.700 0.224 0.000 2.565 105 S HA 0.583 5.050 4.470 -0.006 0.000 0.269 105 S C -1.525 173.205 174.600 0.216 0.000 1.153 105 S CA -0.966 57.371 58.200 0.230 0.000 0.835 105 S CB 2.591 65.923 63.200 0.221 0.000 1.122 105 S HN 0.387 nan 8.310 nan 0.000 0.462 106 D N 0.470 120.994 120.400 0.206 0.000 2.855 106 D HA 0.295 4.932 4.640 -0.006 0.000 0.241 106 D C -0.881 175.551 176.300 0.219 0.000 1.277 106 D CA -0.335 53.777 54.000 0.187 0.000 0.918 106 D CB 1.249 42.132 40.800 0.138 0.000 1.462 106 D HN 0.788 nan 8.370 nan 0.000 0.559 107 K N 2.195 122.730 120.400 0.224 0.000 3.035 107 K HA -0.246 4.071 4.320 -0.006 0.000 0.262 107 K C 0.175 176.944 176.600 0.281 0.000 1.024 107 K CA 0.567 56.990 56.287 0.227 0.000 0.748 107 K CB -1.171 31.436 32.500 0.178 0.000 1.247 107 K HN 0.400 nan 8.250 nan 0.000 0.482 108 F N 0.065 120.064 119.950 0.082 0.000 2.485 108 F HA 0.283 4.806 4.527 -0.006 0.000 0.274 108 F C 0.656 176.447 175.800 -0.016 0.000 0.963 108 F CA -0.073 57.931 58.000 0.005 0.000 1.169 108 F CB 0.220 39.140 39.000 -0.133 0.000 1.145 108 F HN -0.048 nan 8.300 nan 0.000 0.682 109 F N 2.091 122.008 119.950 -0.055 0.000 2.506 109 F HA 0.250 4.774 4.527 -0.006 0.000 0.351 109 F C 0.155 175.831 175.800 -0.207 0.000 1.136 109 F CA -0.085 57.658 58.000 -0.427 0.000 1.298 109 F CB 0.229 38.953 39.000 -0.459 0.000 1.145 109 F HN -0.224 nan 8.300 nan 0.000 0.593 110 I N 1.841 122.228 120.570 -0.306 0.000 2.493 110 I HA 0.148 4.315 4.170 -0.006 0.000 0.298 110 I C -0.024 175.725 176.117 -0.614 0.000 0.998 110 I CA -0.770 60.342 61.300 -0.312 0.000 1.137 110 I CB 1.619 39.442 38.000 -0.295 0.000 1.310 110 I HN 0.568 nan 8.210 nan 0.000 0.445 111 N N 4.139 122.220 118.700 -1.031 0.000 2.429 111 N HA 0.076 4.812 4.740 -0.006 0.000 0.271 111 N C 0.748 175.880 175.510 -0.631 0.000 1.272 111 N CA 0.538 52.756 53.050 -1.387 0.000 0.921 111 N CB 0.321 38.017 38.487 -1.319 0.000 1.128 111 N HN 0.989 nan 8.380 nan 0.000 0.481 112 G N 2.552 111.056 108.800 -0.494 0.000 2.314 112 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.292 112 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.292 112 G C 0.745 175.499 174.900 -0.244 0.000 1.059 112 G CA 0.554 45.498 45.100 -0.261 0.000 0.982 112 G HN 0.740 nan 8.290 nan 0.000 0.505 113 S N -0.856 114.610 115.700 -0.391 0.000 2.470 113 S HA 0.118 4.585 4.470 -0.006 0.000 0.222 113 S C 1.406 175.821 174.600 -0.307 0.000 1.024 113 S CA 1.092 59.061 58.200 -0.385 0.000 0.931 113 S CB 0.022 62.743 63.200 -0.799 0.000 0.791 113 S HN 1.687 nan 8.310 nan 0.000 0.513 114 N N 0.304 118.794 118.700 -0.350 0.000 2.984 114 N HA -0.122 4.614 4.740 -0.006 0.000 0.227 114 N C -0.324 174.928 175.510 -0.431 0.000 0.903 114 N CA 1.515 54.415 53.050 -0.250 0.000 0.995 114 N CB -1.857 36.536 38.487 -0.157 0.000 1.065 114 N HN 0.869 nan 8.380 nan 0.000 0.585 115 W N 0.347 121.380 121.300 -0.445 0.000 2.496 115 W HA 0.696 5.352 4.660 -0.006 0.000 0.327 115 W C -0.204 176.196 176.519 -0.198 0.000 1.086 115 W CA -0.509 56.609 57.345 -0.378 0.000 1.222 115 W CB 0.543 29.838 29.460 -0.275 0.000 1.304 115 W HN 0.015 nan 8.180 nan 0.000 0.547 116 E N 1.840 122.155 120.200 0.191 0.000 2.758 116 E HA 0.377 4.724 4.350 -0.006 0.000 0.215 116 E C 0.393 177.192 176.600 0.333 0.000 0.985 116 E CA -0.147 56.288 56.400 0.059 0.000 1.102 116 E CB 1.274 30.916 29.700 -0.096 0.000 1.042 116 E HN 0.636 nan 8.360 nan 0.000 0.480 117 G N 0.161 109.262 108.800 0.501 0.000 2.608 117 G HA2 0.647 4.604 3.960 -0.006 0.000 0.291 117 G HA3 0.647 4.604 3.960 -0.006 0.000 0.291 117 G C -1.764 173.269 174.900 0.221 0.000 1.425 117 G CA -0.677 44.624 45.100 0.334 0.000 0.787 117 G HN 0.084 nan 8.290 nan 0.000 0.484 118 I N -0.365 120.298 120.570 0.156 0.000 2.647 118 I HA 0.714 4.881 4.170 -0.006 0.000 0.295 118 I C -1.694 174.540 176.117 0.195 0.000 1.078 118 I CA -1.300 60.044 61.300 0.073 0.000 1.048 118 I CB 2.242 40.354 38.000 0.186 0.000 1.239 118 I HN 0.466 nan 8.210 nan 0.000 0.421 119 L N 7.124 128.392 121.223 0.075 0.000 2.345 119 L HA 0.673 5.010 4.340 -0.006 0.000 0.274 119 L C -0.248 176.622 176.870 -0.000 0.000 0.999 119 L CA -0.049 54.815 54.840 0.039 0.000 0.849 119 L CB 1.300 43.224 42.059 -0.225 0.000 1.220 119 L HN 0.610 nan 8.230 nan 0.000 0.422 120 G N 5.178 114.038 108.800 0.100 0.000 2.351 120 G HA2 0.424 4.380 3.960 -0.006 0.000 0.287 120 G HA3 0.424 4.380 3.960 -0.006 0.000 0.287 120 G C 0.302 175.205 174.900 0.006 0.000 1.159 120 G CA -0.384 44.761 45.100 0.074 0.000 0.929 120 G HN 0.725 nan 8.290 nan 0.000 0.435 121 L N 2.020 123.201 121.223 -0.071 0.000 2.667 121 L HA 0.279 4.615 4.340 -0.006 0.000 0.232 121 L C 1.791 178.625 176.870 -0.060 0.000 1.138 121 L CA -0.187 54.554 54.840 -0.165 0.000 0.921 121 L CB 0.008 41.794 42.059 -0.455 0.000 1.180 121 L HN 0.592 nan 8.230 nan 0.000 0.487 122 A N -0.814 121.954 122.820 -0.087 0.000 2.336 122 A HA 0.428 4.744 4.320 -0.006 0.000 0.278 122 A C -0.645 176.719 177.584 -0.366 0.000 1.371 122 A CA -0.095 51.732 52.037 -0.350 0.000 0.842 122 A CB 0.051 18.901 19.000 -0.251 0.000 1.363 122 A HN 0.095 nan 8.150 nan 0.000 0.517 123 Y N -1.924 118.257 120.300 -0.198 0.000 2.374 123 Y HA 0.437 4.983 4.550 -0.006 0.000 0.322 123 Y C 1.636 177.522 175.900 -0.025 0.000 1.275 123 Y CA 0.193 58.253 58.100 -0.067 0.000 1.307 123 Y CB 1.030 39.459 38.460 -0.051 0.000 1.282 123 Y HN 0.654 nan 8.280 nan 0.000 0.509 124 A N 0.605 123.544 122.820 0.199 0.000 1.978 124 A HA -0.245 4.071 4.320 -0.006 0.000 0.220 124 A C 1.983 179.623 177.584 0.092 0.000 1.170 124 A CA 1.960 54.069 52.037 0.119 0.000 0.636 124 A CB -0.820 18.246 19.000 0.111 0.000 0.810 124 A HN 0.966 nan 8.150 nan 0.000 0.448 125 E N 0.235 120.505 120.200 0.116 0.000 2.187 125 E HA -0.205 4.141 4.350 -0.006 0.000 0.199 125 E C 1.476 178.126 176.600 0.083 0.000 1.004 125 E CA 1.636 58.096 56.400 0.099 0.000 0.813 125 E CB -0.318 29.462 29.700 0.135 0.000 0.736 125 E HN 0.836 nan 8.360 nan 0.000 0.468 126 I N -2.572 118.018 120.570 0.033 0.000 3.914 126 I HA 0.426 4.592 4.170 -0.006 0.000 0.333 126 I C 0.443 176.519 176.117 -0.069 0.000 1.449 126 I CA -0.608 60.656 61.300 -0.060 0.000 1.135 126 I CB 0.440 38.249 38.000 -0.319 0.000 1.073 126 I HN -0.054 nan 8.210 nan 0.000 0.401 127 A N 1.815 124.627 122.820 -0.013 0.000 2.351 127 A HA 0.660 4.976 4.320 -0.006 0.000 0.257 127 A C 0.056 177.632 177.584 -0.014 0.000 1.087 127 A CA -0.367 51.672 52.037 0.002 0.000 0.798 127 A CB 0.452 19.481 19.000 0.047 0.000 1.033 127 A HN 0.366 nan 8.150 nan 0.000 0.488 128 R N 1.207 121.692 120.500 -0.026 0.000 2.664 128 R HA 0.402 4.739 4.340 -0.006 0.000 0.286 128 R C -2.341 173.969 176.300 0.016 0.000 0.967 128 R CA -2.306 53.770 56.100 -0.039 0.000 0.933 128 R CB 0.674 30.889 30.300 -0.142 0.000 1.146 128 R HN 0.395 nan 8.270 nan 0.000 0.468 129 P HA -0.076 nan 4.420 nan 0.000 0.219 129 P C -0.390 176.917 177.300 0.012 0.000 1.150 129 P CA 1.289 64.397 63.100 0.014 0.000 0.814 129 P CB 0.359 32.077 31.700 0.029 0.000 0.787 130 D N -2.748 117.665 120.400 0.022 0.000 2.643 130 D HA 0.001 4.638 4.640 -0.006 0.000 0.283 130 D C -0.187 176.132 176.300 0.032 0.000 1.242 130 D CA -0.672 53.341 54.000 0.022 0.000 0.863 130 D CB -0.262 40.551 40.800 0.021 0.000 1.382 130 D HN -0.109 nan 8.370 nan 0.000 0.444 131 D N -0.823 119.596 120.400 0.032 0.000 2.390 131 D HA -0.118 4.519 4.640 -0.006 0.000 0.235 131 D C 0.847 177.173 176.300 0.045 0.000 1.040 131 D CA 0.532 54.557 54.000 0.042 0.000 0.923 131 D CB -0.282 40.542 40.800 0.040 0.000 0.886 131 D HN 0.274 nan 8.370 nan 0.000 0.532 132 S N -0.439 115.285 115.700 0.040 0.000 2.524 132 S HA 0.019 4.485 4.470 -0.006 0.000 0.216 132 S C 0.885 175.514 174.600 0.048 0.000 0.987 132 S CA -0.592 57.631 58.200 0.039 0.000 0.909 132 S CB -0.249 62.971 63.200 0.032 0.000 0.781 132 S HN 0.160 nan 8.310 nan 0.000 0.521 133 L N 3.514 124.772 121.223 0.058 0.000 2.375 133 L HA 0.383 4.720 4.340 -0.006 0.000 0.276 133 L C 0.208 177.129 176.870 0.084 0.000 1.162 133 L CA -0.304 54.580 54.840 0.073 0.000 0.991 133 L CB -0.179 41.930 42.059 0.084 0.000 1.315 133 L HN 0.293 nan 8.230 nan 0.000 0.431 134 E N 5.811 126.056 120.200 0.075 0.000 2.729 134 E HA -0.021 4.325 4.350 -0.006 0.000 0.246 134 E C -2.088 174.571 176.600 0.098 0.000 0.984 134 E CA -1.096 55.348 56.400 0.073 0.000 0.951 134 E CB 0.464 30.192 29.700 0.047 0.000 0.914 134 E HN 0.415 nan 8.360 nan 0.000 0.509 135 P HA -0.037 nan 4.420 nan 0.000 0.272 135 P C 0.039 177.427 177.300 0.146 0.000 1.230 135 P CA -0.216 62.974 63.100 0.150 0.000 0.788 135 P CB 0.387 32.163 31.700 0.126 0.000 0.949 136 F N 1.851 121.829 119.950 0.048 0.000 2.063 136 F HA -0.271 4.252 4.527 -0.006 0.000 0.298 136 F C 1.967 177.746 175.800 -0.035 0.000 1.109 136 F CA 1.676 59.649 58.000 -0.044 0.000 1.212 136 F CB -0.738 38.116 39.000 -0.243 0.000 0.973 136 F HN 0.204 nan 8.300 nan 0.000 0.480 137 F N 1.374 121.260 119.950 -0.106 0.000 2.134 137 F HA -0.198 4.326 4.527 -0.005 0.000 0.299 137 F C 2.395 178.083 175.800 -0.186 0.000 1.097 137 F CA 2.055 59.942 58.000 -0.187 0.000 1.264 137 F CB -0.704 38.254 39.000 -0.070 0.000 1.001 137 F HN 0.018 nan 8.300 nan 0.000 0.479 138 D N -0.582 119.828 120.400 0.016 0.000 2.123 138 D HA -0.171 4.465 4.640 -0.006 0.000 0.196 138 D C 2.390 178.598 176.300 -0.153 0.000 0.992 138 D CA 1.697 55.684 54.000 -0.022 0.000 0.833 138 D CB -0.243 40.590 40.800 0.054 0.000 0.954 138 D HN 0.268 nan 8.370 nan 0.000 0.455 139 S N 0.912 116.480 115.700 -0.220 0.000 2.348 139 S HA -0.156 4.311 4.470 -0.006 0.000 0.221 139 S C 1.949 176.324 174.600 -0.376 0.000 1.033 139 S CA 0.440 58.482 58.200 -0.262 0.000 1.010 139 S CB -0.399 62.633 63.200 -0.279 0.000 0.891 139 S HN 0.157 nan 8.310 nan 0.000 0.442 140 L N 2.071 122.919 121.223 -0.626 0.000 2.043 140 L HA -0.104 4.233 4.340 -0.006 0.000 0.212 140 L C 2.155 178.754 176.870 -0.452 0.000 1.075 140 L CA 1.720 56.181 54.840 -0.632 0.000 0.752 140 L CB -0.770 40.764 42.059 -0.875 0.000 0.891 140 L HN 0.165 nan 8.230 nan 0.000 0.432 141 V N -0.710 118.927 119.914 -0.460 0.000 2.453 141 V HA -0.231 3.885 4.120 -0.006 0.000 0.247 141 V C 2.591 178.597 176.094 -0.146 0.000 1.048 141 V CA 1.770 63.899 62.300 -0.284 0.000 1.049 141 V CB -0.605 31.087 31.823 -0.218 0.000 0.672 141 V HN 0.438 nan 8.190 nan 0.000 0.457 142 K N -0.182 120.135 120.400 -0.137 0.000 2.025 142 K HA -0.172 4.145 4.320 -0.006 0.000 0.207 142 K C 2.224 178.774 176.600 -0.084 0.000 1.049 142 K CA 1.562 57.802 56.287 -0.079 0.000 0.933 142 K CB -0.150 32.310 32.500 -0.068 0.000 0.714 142 K HN 0.492 nan 8.250 nan 0.000 0.438 143 Q N -0.004 119.719 119.800 -0.128 0.000 2.378 143 Q HA -0.042 4.294 4.340 -0.006 0.000 0.205 143 Q C 0.912 176.822 176.000 -0.150 0.000 0.954 143 Q CA 0.955 56.683 55.803 -0.124 0.000 0.901 143 Q CB 0.432 29.090 28.738 -0.134 0.000 0.981 143 Q HN 0.380 nan 8.270 nan 0.000 0.483 144 T N -4.259 110.199 114.554 -0.160 0.000 2.676 144 T HA 0.247 4.594 4.350 -0.006 0.000 0.269 144 T C 0.172 174.820 174.700 -0.087 0.000 0.952 144 T CA -0.716 61.271 62.100 -0.188 0.000 1.040 144 T CB 0.717 69.489 68.868 -0.161 0.000 1.352 144 T HN 0.111 nan 8.240 nan 0.000 0.554 145 H N -1.228 117.805 119.070 -0.061 0.000 2.594 145 H HA 0.447 5.000 4.556 -0.006 0.000 0.279 145 H C 0.024 175.328 175.328 -0.039 0.000 1.042 145 H CA -0.591 55.431 56.048 -0.042 0.000 1.177 145 H CB 0.571 30.320 29.762 -0.023 0.000 1.524 145 H HN 0.190 nan 8.280 nan 0.000 0.537 146 V N 3.831 123.768 119.914 0.038 0.000 2.557 146 V HA -0.025 4.092 4.120 -0.006 0.000 0.301 146 V C -1.847 174.253 176.094 0.011 0.000 1.026 146 V CA -1.161 61.142 62.300 0.005 0.000 1.137 146 V CB 0.314 32.089 31.823 -0.080 0.000 0.917 146 V HN 0.177 nan 8.190 nan 0.000 0.484 147 P HA 0.046 nan 4.420 nan 0.000 0.268 147 P C -0.169 177.223 177.300 0.152 0.000 1.205 147 P CA -0.220 62.934 63.100 0.090 0.000 0.771 147 P CB 0.270 32.028 31.700 0.097 0.000 0.858 148 N N 3.335 122.137 118.700 0.170 0.000 2.819 148 N HA 0.240 4.976 4.740 -0.006 0.000 0.284 148 N C -0.990 174.740 175.510 0.367 0.000 1.196 148 N CA 0.279 53.514 53.050 0.309 0.000 1.114 148 N CB -1.060 37.570 38.487 0.239 0.000 1.437 148 N HN 0.363 nan 8.380 nan 0.000 0.518 149 L N 2.742 124.256 121.223 0.484 0.000 2.781 149 L HA 0.470 4.807 4.340 -0.006 0.000 0.256 149 L C -1.920 175.164 176.870 0.356 0.000 0.930 149 L CA -0.845 54.155 54.840 0.267 0.000 0.967 149 L CB 0.685 42.835 42.059 0.151 0.000 1.551 149 L HN 0.266 nan 8.230 nan 0.000 0.445 150 F N 1.838 121.797 119.950 0.014 0.000 2.686 150 F HA 0.917 5.440 4.527 -0.006 0.000 0.311 150 F C -1.240 174.529 175.800 -0.052 0.000 1.128 150 F CA -0.319 57.665 58.000 -0.027 0.000 0.946 150 F CB 1.776 40.672 39.000 -0.173 0.000 1.336 150 F HN 0.454 nan 8.300 nan 0.000 0.457 151 S N 1.687 117.431 115.700 0.073 0.000 2.546 151 S HA 0.842 5.308 4.470 -0.006 0.000 0.274 151 S C -1.672 172.944 174.600 0.026 0.000 1.121 151 S CA -0.873 57.241 58.200 -0.143 0.000 0.887 151 S CB 1.884 64.843 63.200 -0.402 0.000 1.094 151 S HN 0.887 nan 8.310 nan 0.000 0.474 152 L N 1.728 122.916 121.223 -0.059 0.000 2.365 152 L HA 0.608 4.944 4.340 -0.006 0.000 0.273 152 L C -0.400 176.486 176.870 0.025 0.000 1.000 152 L CA -0.463 54.391 54.840 0.023 0.000 0.819 152 L CB 2.041 44.130 42.059 0.051 0.000 1.284 152 L HN 0.779 nan 8.230 nan 0.000 0.418 153 Q N 4.549 124.406 119.800 0.096 0.000 2.347 153 Q HA 0.502 4.839 4.340 -0.006 0.000 0.265 153 Q C -1.803 174.156 176.000 -0.069 0.000 1.024 153 Q CA -0.529 55.343 55.803 0.115 0.000 0.731 153 Q CB 1.467 30.324 28.738 0.197 0.000 1.245 153 Q HN 0.615 nan 8.270 nan 0.000 0.472 154 L N 3.159 124.277 121.223 -0.174 0.000 2.295 154 L HA 0.602 4.939 4.340 -0.006 0.000 0.285 154 L C -0.581 176.198 176.870 -0.152 0.000 1.035 154 L CA -0.865 53.708 54.840 -0.444 0.000 0.806 154 L CB 1.476 43.062 42.059 -0.789 0.000 1.214 154 L HN 0.644 nan 8.230 nan 0.000 0.426 155 c N 1.928 120.520 118.600 -0.012 0.000 2.456 155 c HA 0.776 5.343 4.570 -0.006 0.000 0.325 155 c C 0.994 175.196 174.090 0.187 0.000 1.217 155 c CA -0.662 55.719 56.329 0.086 0.000 1.687 155 c CB 1.177 43.727 42.510 0.067 0.000 2.270 155 c HN 0.967 nan 8.230 nan 0.000 0.499 156 G N 0.696 109.571 108.800 0.125 0.000 2.532 156 G HA2 0.656 4.613 3.960 -0.006 0.000 0.291 156 G HA3 0.656 4.613 3.960 -0.006 0.000 0.291 156 G C -0.179 174.770 174.900 0.082 0.000 1.349 156 G CA 0.084 45.257 45.100 0.122 0.000 1.038 156 G HN 1.123 nan 8.290 nan 0.000 0.518 172 G N -0.767 108.079 108.800 0.077 0.000 2.323 172 G HA2 0.591 4.547 3.960 -0.006 0.000 0.291 172 G HA3 0.591 4.547 3.960 -0.006 0.000 0.291 172 G C -1.205 173.692 174.900 -0.005 0.000 1.278 172 G CA 0.767 45.871 45.100 0.007 0.000 0.860 172 G HN 1.593 nan 8.290 nan 0.000 0.504 173 S N -1.229 114.469 115.700 -0.004 0.000 2.541 173 S HA 0.732 5.198 4.470 -0.006 0.000 0.280 173 S C -0.541 174.088 174.600 0.047 0.000 1.112 173 S CA -0.585 57.628 58.200 0.023 0.000 0.925 173 S CB 2.020 65.240 63.200 0.034 0.000 1.067 173 S HN 1.116 nan 8.310 nan 0.000 0.479 174 M N 3.961 123.592 119.600 0.051 0.000 2.043 174 M HA 0.437 4.914 4.480 -0.006 0.000 0.322 174 M C -1.680 174.687 176.300 0.111 0.000 0.962 174 M CA -0.891 54.454 55.300 0.074 0.000 0.927 174 M CB 0.346 32.957 32.600 0.019 0.000 1.466 174 M HN 0.609 nan 8.290 nan 0.000 0.412 175 I N 6.558 127.222 120.570 0.157 0.000 2.308 175 I HA 0.189 4.356 4.170 -0.006 0.000 0.293 175 I C 0.068 176.307 176.117 0.203 0.000 1.078 175 I CA -0.386 61.011 61.300 0.162 0.000 1.292 175 I CB -0.165 37.941 38.000 0.177 0.000 1.423 175 I HN 0.590 nan 8.210 nan 0.000 0.493 176 I N 5.790 126.475 120.570 0.192 0.000 2.379 176 I HA 0.288 4.455 4.170 -0.006 0.000 0.290 176 I C 1.295 177.553 176.117 0.235 0.000 1.063 176 I CA 0.223 61.680 61.300 0.261 0.000 1.351 176 I CB 0.271 38.397 38.000 0.211 0.000 1.410 176 I HN 0.883 nan 8.210 nan 0.000 0.505 177 G N 4.349 113.330 108.800 0.302 0.000 2.179 177 G HA2 -0.075 3.882 3.960 -0.006 0.000 0.220 177 G HA3 -0.075 3.882 3.960 -0.006 0.000 0.220 177 G C 0.332 175.330 174.900 0.163 0.000 0.990 177 G CA -0.164 45.068 45.100 0.220 0.000 0.646 177 G HN 1.165 nan 8.290 nan 0.000 0.517 178 G N -1.162 107.730 108.800 0.154 0.000 2.490 178 G HA2 0.609 4.566 3.960 -0.006 0.000 0.308 178 G HA3 0.609 4.566 3.960 -0.006 0.000 0.308 178 G C -1.518 173.434 174.900 0.086 0.000 1.286 178 G CA -0.375 44.788 45.100 0.106 0.000 0.825 178 G HN 0.744 nan 8.290 nan 0.000 0.479 179 I N 0.368 120.967 120.570 0.048 0.000 2.474 179 I HA 0.371 4.538 4.170 -0.006 0.000 0.294 179 I C -1.373 174.705 176.117 -0.064 0.000 1.005 179 I CA -0.558 60.765 61.300 0.038 0.000 1.113 179 I CB 2.329 40.301 38.000 -0.046 0.000 1.289 179 I HN 0.435 nan 8.210 nan 0.000 0.436 180 D N 3.787 124.206 120.400 0.031 0.000 2.454 180 D HA 0.238 4.874 4.640 -0.006 0.000 0.225 180 D C 0.963 177.166 176.300 -0.161 0.000 1.081 180 D CA -0.240 53.718 54.000 -0.071 0.000 0.864 180 D CB 0.645 41.435 40.800 -0.017 0.000 1.040 180 D HN 0.397 nan 8.370 nan 0.000 0.517 181 H N 1.592 120.657 119.070 -0.010 0.000 2.545 181 H HA -0.061 4.492 4.556 -0.006 0.000 0.282 181 H C 1.677 176.744 175.328 -0.435 0.000 1.020 181 H CA 1.040 56.957 56.048 -0.217 0.000 1.243 181 H CB 0.197 29.862 29.762 -0.162 0.000 1.377 181 H HN 0.398 nan 8.280 nan 0.000 0.581 182 S N 0.146 115.736 115.700 -0.184 0.000 2.558 182 S HA 0.055 4.522 4.470 -0.006 0.000 0.217 182 S C 1.786 176.240 174.600 -0.243 0.000 0.975 182 S CA -0.053 58.029 58.200 -0.196 0.000 0.912 182 S CB -0.267 62.867 63.200 -0.111 0.000 0.776 182 S HN 0.265 nan 8.310 nan 0.000 0.526 183 L N 0.418 121.445 121.223 -0.325 0.000 2.567 183 L HA 0.350 4.686 4.340 -0.006 0.000 0.225 183 L C 0.178 176.848 176.870 -0.333 0.000 1.119 183 L CA -0.224 54.398 54.840 -0.362 0.000 0.871 183 L CB -0.185 41.555 42.059 -0.532 0.000 1.036 183 L HN 0.569 nan 8.230 nan 0.000 0.459 184 Y N -2.194 117.863 120.300 -0.404 0.000 2.562 184 Y HA 0.652 5.199 4.550 -0.006 0.000 0.345 184 Y C -0.194 175.621 175.900 -0.142 0.000 1.045 184 Y CA -1.516 56.435 58.100 -0.247 0.000 1.028 184 Y CB 0.825 39.182 38.460 -0.172 0.000 1.297 184 Y HN -0.068 nan 8.280 nan 0.000 0.463 185 T N -0.539 113.996 114.554 -0.031 0.000 2.948 185 T HA 0.805 5.152 4.350 -0.006 0.000 0.285 185 T C 0.541 175.301 174.700 0.101 0.000 1.019 185 T CA -0.182 61.871 62.100 -0.078 0.000 1.013 185 T CB 1.000 69.790 68.868 -0.131 0.000 1.117 185 T HN 2.225 nan 8.240 nan 0.000 0.533 186 G N 1.091 109.926 108.800 0.058 0.000 2.697 186 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.240 186 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.240 186 G C -0.188 174.837 174.900 0.209 0.000 1.346 186 G CA -0.260 44.915 45.100 0.124 0.000 0.887 186 G HN 1.162 nan 8.290 nan 0.000 0.569 187 S N -0.753 115.052 115.700 0.175 0.000 2.654 187 S HA 0.659 5.125 4.470 -0.006 0.000 0.283 187 S C 0.537 175.125 174.600 -0.021 0.000 1.180 187 S CA -0.585 57.656 58.200 0.068 0.000 1.021 187 S CB 1.372 64.500 63.200 -0.120 0.000 1.018 187 S HN 0.634 nan 8.310 nan 0.000 0.532 188 L N 1.835 122.942 121.223 -0.194 0.000 2.349 188 L HA 0.346 4.683 4.340 -0.006 0.000 0.275 188 L C -1.103 175.394 176.870 -0.621 0.000 1.115 188 L CA -0.182 54.412 54.840 -0.410 0.000 0.820 188 L CB 0.514 42.266 42.059 -0.513 0.000 1.135 188 L HN 0.643 nan 8.230 nan 0.000 0.445 189 W N 2.571 123.489 121.300 -0.637 0.000 2.587 189 W HA 0.443 5.100 4.660 -0.004 0.000 0.324 189 W C -0.735 175.229 176.519 -0.925 0.000 1.040 189 W CA -0.294 56.553 57.345 -0.829 0.000 1.222 189 W CB 0.958 29.575 29.460 -1.406 0.000 1.381 189 W HN 0.198 nan 8.180 nan 0.000 0.483 190 Y N 1.580 121.793 120.300 -0.145 0.000 2.342 190 Y HA 0.528 5.075 4.550 -0.006 0.000 0.334 190 Y C 0.636 176.768 175.900 0.387 0.000 1.067 190 Y CA -0.650 57.488 58.100 0.063 0.000 1.128 190 Y CB 2.038 40.501 38.460 0.005 0.000 1.200 190 Y HN 0.170 nan 8.280 nan 0.000 0.464 191 T N 4.747 119.643 114.554 0.570 0.000 2.856 191 T HA 0.496 4.843 4.350 -0.006 0.000 0.283 191 T C -2.862 172.018 174.700 0.299 0.000 1.008 191 T CA -2.676 59.701 62.100 0.461 0.000 0.997 191 T CB 1.049 70.140 68.868 0.372 0.000 0.992 191 T HN 0.240 nan 8.240 nan 0.000 0.454 192 P HA 0.263 nan 4.420 nan 0.000 0.268 192 P C -0.515 176.896 177.300 0.184 0.000 1.205 192 P CA -0.151 63.055 63.100 0.177 0.000 0.771 192 P CB 0.236 32.020 31.700 0.140 0.000 0.858 193 I N 3.582 124.267 120.570 0.191 0.000 2.396 193 I HA 0.155 4.322 4.170 -0.006 0.000 0.289 193 I C 1.984 178.207 176.117 0.177 0.000 1.056 193 I CA -0.096 61.338 61.300 0.224 0.000 1.365 193 I CB 0.682 38.853 38.000 0.284 0.000 1.407 193 I HN 0.454 nan 8.210 nan 0.000 0.509 194 R N 5.360 125.976 120.500 0.194 0.000 2.062 194 R HA 0.066 4.402 4.340 -0.006 0.000 0.231 194 R C 0.806 177.186 176.300 0.132 0.000 1.136 194 R CA 1.220 57.416 56.100 0.160 0.000 0.948 194 R CB 0.342 30.756 30.300 0.189 0.000 0.845 194 R HN 0.553 nan 8.270 nan 0.000 0.430 195 R N 0.471 121.095 120.500 0.206 0.000 2.604 195 R HA 0.133 4.470 4.340 -0.006 0.000 0.281 195 R C -1.407 175.015 176.300 0.204 0.000 1.020 195 R CA -0.438 55.729 56.100 0.113 0.000 0.899 195 R CB 1.873 32.140 30.300 -0.055 0.000 1.205 195 R HN 0.173 nan 8.270 nan 0.000 0.450 196 E N 4.795 124.925 120.200 -0.117 0.000 1.802 196 E HA 0.042 4.389 4.350 -0.006 0.000 0.265 196 E C 0.015 176.516 176.600 -0.164 0.000 1.168 196 E CA 0.006 56.036 56.400 -0.617 0.000 1.033 196 E CB 0.247 29.214 29.700 -1.221 0.000 1.095 196 E HN 0.506 nan 8.360 nan 0.000 0.436 197 W N 1.656 122.873 121.300 -0.139 0.000 4.909 197 W HA 0.161 4.817 4.660 -0.006 0.000 0.180 197 W C -0.152 176.335 176.519 -0.053 0.000 2.269 197 W CA -0.234 57.090 57.345 -0.035 0.000 2.171 197 W CB -0.496 28.941 29.460 -0.039 0.000 1.191 197 W HN 0.062 nan 8.180 nan 0.000 0.907 198 Y N 0.764 120.667 120.300 -0.662 0.000 2.289 198 Y HA 0.292 4.838 4.550 -0.005 0.000 0.332 198 Y C -0.067 175.714 175.900 -0.197 0.000 1.324 198 Y CA -0.321 57.482 58.100 -0.496 0.000 1.478 198 Y CB 0.125 38.146 38.460 -0.732 0.000 1.378 198 Y HN -0.201 nan 8.280 nan 0.000 0.558 199 Y N 0.949 121.424 120.300 0.291 0.000 2.568 199 Y HA 0.103 4.649 4.550 -0.006 0.000 0.338 199 Y C 0.335 176.372 175.900 0.227 0.000 1.245 199 Y CA -0.325 57.971 58.100 0.328 0.000 1.667 199 Y CB -0.249 38.433 38.460 0.371 0.000 1.568 199 Y HN 0.410 nan 8.280 nan 0.000 0.471 200 E N 3.073 123.464 120.200 0.317 0.000 2.229 200 E HA 0.451 4.798 4.350 -0.006 0.000 0.283 200 E C -0.825 175.924 176.600 0.247 0.000 1.030 200 E CA -0.645 55.908 56.400 0.255 0.000 0.836 200 E CB 0.833 30.758 29.700 0.375 0.000 1.068 200 E HN 0.415 nan 8.360 nan 0.000 0.401 201 V N 1.805 121.829 119.914 0.184 0.000 3.126 201 V HA 0.627 4.744 4.120 -0.006 0.000 0.314 201 V C -0.386 175.771 176.094 0.106 0.000 1.138 201 V CA -1.008 61.382 62.300 0.148 0.000 1.034 201 V CB 1.662 33.563 31.823 0.130 0.000 1.075 201 V HN 0.646 nan 8.190 nan 0.000 0.442 202 I N 2.095 122.707 120.570 0.071 0.000 2.382 202 I HA 0.456 4.623 4.170 -0.006 0.000 0.286 202 I C -0.533 175.579 176.117 -0.008 0.000 1.002 202 I CA -0.423 60.910 61.300 0.056 0.000 1.135 202 I CB 1.652 39.696 38.000 0.073 0.000 1.288 202 I HN 0.516 nan 8.210 nan 0.000 0.448 203 I N 6.934 127.501 120.570 -0.004 0.000 2.416 203 I HA 0.076 4.242 4.170 -0.006 0.000 0.288 203 I C 1.138 177.253 176.117 -0.003 0.000 1.051 203 I CA -0.141 61.117 61.300 -0.070 0.000 1.375 203 I CB 1.358 39.300 38.000 -0.098 0.000 1.407 203 I HN 0.481 nan 8.210 nan 0.000 0.516 204 V N 2.860 122.738 119.914 -0.060 0.000 3.528 204 V HA 0.433 4.549 4.120 -0.006 0.000 0.294 204 V C 0.434 176.504 176.094 -0.040 0.000 1.404 204 V CA -0.086 62.213 62.300 -0.001 0.000 1.065 204 V CB -0.154 31.652 31.823 -0.029 0.000 0.904 204 V HN 0.900 nan 8.190 nan 0.000 0.435 205 R N -0.311 120.072 120.500 -0.195 0.000 2.907 205 R HA 0.584 4.920 4.340 -0.006 0.000 0.246 205 R C -2.543 173.503 176.300 -0.424 0.000 1.082 205 R CA -0.311 55.600 56.100 -0.315 0.000 1.003 205 R CB 2.275 32.254 30.300 -0.535 0.000 1.261 205 R HN 0.061 nan 8.270 nan 0.000 0.474 206 V N 3.016 122.638 119.914 -0.486 0.000 2.656 206 V HA 0.538 4.655 4.120 -0.006 0.000 0.307 206 V C -0.642 175.373 176.094 -0.131 0.000 1.051 206 V CA -0.718 61.374 62.300 -0.347 0.000 0.893 206 V CB 2.042 33.539 31.823 -0.544 0.000 0.999 206 V HN 0.747 nan 8.190 nan 0.000 0.426 207 E N 4.112 124.288 120.200 -0.040 0.000 2.293 207 E HA 0.583 4.930 4.350 -0.006 0.000 0.270 207 E C -1.568 175.038 176.600 0.010 0.000 0.879 207 E CA -0.846 55.554 56.400 0.001 0.000 0.756 207 E CB 2.863 32.597 29.700 0.057 0.000 1.208 207 E HN 0.369 nan 8.360 nan 0.000 0.428 208 I N 2.980 123.560 120.570 0.017 0.000 2.382 208 I HA 0.191 4.357 4.170 -0.006 0.000 0.285 208 I C 0.001 176.150 176.117 0.052 0.000 1.007 208 I CA -0.642 60.681 61.300 0.037 0.000 1.142 208 I CB 0.803 38.818 38.000 0.024 0.000 1.289 208 I HN 0.595 nan 8.210 nan 0.000 0.453 209 N N 5.154 123.899 118.700 0.076 0.000 2.727 209 N HA -0.209 4.527 4.740 -0.006 0.000 0.249 209 N C 1.172 176.716 175.510 0.056 0.000 1.048 209 N CA 1.351 54.446 53.050 0.074 0.000 0.714 209 N CB -0.734 37.798 38.487 0.074 0.000 0.959 209 N HN 1.132 nan 8.380 nan 0.000 0.544 210 G N -1.102 107.731 108.800 0.055 0.000 2.225 210 G HA2 -0.365 3.592 3.960 -0.006 0.000 0.254 210 G HA3 -0.365 3.592 3.960 -0.006 0.000 0.254 210 G C -0.085 174.834 174.900 0.033 0.000 0.988 210 G CA 0.623 45.754 45.100 0.052 0.000 0.625 210 G HN 0.664 nan 8.290 nan 0.000 0.527 211 Q N 1.074 120.889 119.800 0.024 0.000 2.303 211 Q HA 0.441 4.778 4.340 -0.006 0.000 0.257 211 Q C -0.680 175.318 176.000 -0.003 0.000 0.941 211 Q CA -0.717 55.092 55.803 0.009 0.000 0.931 211 Q CB 0.719 29.463 28.738 0.009 0.000 1.215 211 Q HN 0.234 nan 8.270 nan 0.000 0.437 212 D N 3.670 124.058 120.400 -0.020 0.000 2.425 212 D HA -0.049 4.587 4.640 -0.006 0.000 0.247 212 D C 0.720 177.018 176.300 -0.004 0.000 1.147 212 D CA -0.013 53.966 54.000 -0.035 0.000 0.879 212 D CB 1.174 41.935 40.800 -0.064 0.000 1.179 212 D HN 0.605 nan 8.370 nan 0.000 0.456 213 L N 4.078 125.316 121.223 0.024 0.000 2.456 213 L HA -0.058 4.279 4.340 -0.006 0.000 0.224 213 L C 1.121 178.027 176.870 0.060 0.000 1.148 213 L CA 0.922 55.798 54.840 0.060 0.000 0.825 213 L CB -0.867 41.270 42.059 0.130 0.000 0.937 213 L HN 0.675 nan 8.230 nan 0.000 0.450 214 K N 0.412 120.844 120.400 0.053 0.000 4.838 214 K HA -0.235 4.082 4.320 -0.006 0.000 0.300 214 K C -0.738 175.853 176.600 -0.014 0.000 0.861 214 K CA 0.615 56.910 56.287 0.015 0.000 0.929 214 K CB -0.759 31.736 32.500 -0.009 0.000 1.772 214 K HN 0.344 nan 8.250 nan 0.000 0.422 215 M N 1.012 120.587 119.600 -0.041 0.000 2.667 215 M HA 0.215 4.691 4.480 -0.006 0.000 0.286 215 M C -0.443 175.710 176.300 -0.246 0.000 1.270 215 M CA -1.091 54.097 55.300 -0.187 0.000 0.826 215 M CB 1.342 33.740 32.600 -0.338 0.000 1.743 215 M HN 0.188 nan 8.290 nan 0.000 0.460 216 D N 1.304 121.557 120.400 -0.246 0.000 2.434 216 D HA 0.034 4.670 4.640 -0.006 0.000 0.252 216 D C 1.129 177.241 176.300 -0.312 0.000 1.185 216 D CA -0.088 53.794 54.000 -0.197 0.000 0.886 216 D CB 1.074 41.788 40.800 -0.143 0.000 1.148 216 D HN 0.833 nan 8.370 nan 0.000 0.483 217 c N 3.719 122.224 118.600 -0.158 0.000 2.409 217 c HA -0.026 4.540 4.570 -0.006 0.000 0.288 217 c C 2.181 176.261 174.090 -0.017 0.000 1.395 217 c CA -0.044 56.265 56.329 -0.033 0.000 1.792 217 c CB -0.701 41.901 42.510 0.153 0.000 1.847 217 c HN 0.630 nan 8.230 nan 0.000 0.534 218 K N 0.726 121.105 120.400 -0.035 0.000 2.103 218 K HA -0.121 4.196 4.320 -0.006 0.000 0.207 218 K C 2.231 178.850 176.600 0.032 0.000 1.048 218 K CA 1.598 57.914 56.287 0.049 0.000 0.930 218 K CB -0.123 32.415 32.500 0.062 0.000 0.716 218 K HN 0.514 nan 8.250 nan 0.000 0.444 219 E N -0.186 119.921 120.200 -0.154 0.000 2.204 219 E HA -0.177 4.170 4.350 -0.006 0.000 0.195 219 E C 1.767 178.328 176.600 -0.065 0.000 0.990 219 E CA 1.236 57.527 56.400 -0.183 0.000 0.821 219 E CB -0.156 29.341 29.700 -0.339 0.000 0.750 219 E HN 0.527 nan 8.360 nan 0.000 0.477 220 Y N 0.629 120.957 120.300 0.047 0.000 2.373 220 Y HA -0.043 4.503 4.550 -0.007 0.000 0.293 220 Y C 1.559 177.492 175.900 0.055 0.000 1.129 220 Y CA 0.470 58.591 58.100 0.036 0.000 1.226 220 Y CB 0.196 38.660 38.460 0.006 0.000 1.000 220 Y HN 0.004 nan 8.280 nan 0.000 0.549 221 N N -0.852 117.980 118.700 0.221 0.000 2.273 221 N HA -0.044 4.693 4.740 -0.006 0.000 0.231 221 N C -0.705 174.885 175.510 0.134 0.000 1.134 221 N CA -0.142 53.007 53.050 0.164 0.000 0.856 221 N CB -0.155 38.434 38.487 0.170 0.000 1.068 221 N HN 0.185 nan 8.380 nan 0.000 0.510 222 Y N 2.986 123.272 120.300 -0.023 0.000 2.815 222 Y HA -0.094 4.454 4.550 -0.005 0.000 0.346 222 Y C 1.164 176.895 175.900 -0.282 0.000 1.267 222 Y CA 0.584 58.594 58.100 -0.150 0.000 1.604 222 Y CB -0.219 38.173 38.460 -0.114 0.000 1.218 222 Y HN 0.192 nan 8.280 nan 0.000 0.527 223 D N 1.923 121.737 120.400 -0.977 0.000 3.801 223 D HA -0.230 4.407 4.640 -0.006 0.000 0.209 223 D C -0.744 175.427 176.300 -0.215 0.000 0.969 223 D CA 2.151 55.659 54.000 -0.819 0.000 2.271 223 D CB -1.054 39.375 40.800 -0.619 0.000 1.187 223 D HN 0.743 nan 8.370 nan 0.000 0.487 224 K N -1.172 119.158 120.400 -0.117 0.000 2.711 224 K HA 0.680 4.997 4.320 -0.006 0.000 0.294 224 K C -1.646 174.940 176.600 -0.023 0.000 1.037 224 K CA -0.803 55.493 56.287 0.015 0.000 0.858 224 K CB 1.316 33.839 32.500 0.039 0.000 1.521 224 K HN 0.046 nan 8.250 nan 0.000 0.386 225 S N 1.104 116.814 115.700 0.017 0.000 2.561 225 S HA 0.628 5.094 4.470 -0.006 0.000 0.303 225 S C -0.478 174.121 174.600 -0.003 0.000 1.110 225 S CA -0.861 57.339 58.200 -0.000 0.000 1.034 225 S CB 0.507 63.729 63.200 0.037 0.000 1.010 225 S HN 0.566 nan 8.310 nan 0.000 0.482 226 I N -0.505 120.040 120.570 -0.042 0.000 2.892 226 I HA 0.796 4.963 4.170 -0.006 0.000 0.306 226 I C -1.168 175.002 176.117 0.088 0.000 1.078 226 I CA -1.274 60.030 61.300 0.007 0.000 1.032 226 I CB 1.810 39.719 38.000 -0.152 0.000 1.229 226 I HN 0.240 nan 8.210 nan 0.000 0.435 227 V N 2.844 122.878 119.914 0.200 0.000 2.350 227 V HA 0.369 4.485 4.120 -0.006 0.000 0.276 227 V C -0.940 175.306 176.094 0.252 0.000 1.028 227 V CA 0.097 62.531 62.300 0.223 0.000 0.860 227 V CB 0.768 32.740 31.823 0.248 0.000 0.990 227 V HN 0.772 nan 8.190 nan 0.000 0.453 228 D N 2.813 123.315 120.400 0.171 0.000 2.473 228 D HA 0.266 4.903 4.640 -0.006 0.000 0.253 228 D C 1.059 177.423 176.300 0.106 0.000 1.233 228 D CA -0.101 53.985 54.000 0.143 0.000 0.908 228 D CB 1.929 42.795 40.800 0.110 0.000 1.170 228 D HN 0.438 nan 8.370 nan 0.000 0.558 229 S N 1.443 117.194 115.700 0.086 0.000 2.474 229 S HA 0.002 4.468 4.470 -0.006 0.000 0.235 229 S C 1.881 176.517 174.600 0.059 0.000 0.997 229 S CA 0.543 58.782 58.200 0.065 0.000 0.949 229 S CB 0.067 63.275 63.200 0.014 0.000 0.766 229 S HN 0.443 nan 8.310 nan 0.000 0.517 230 G N 0.563 109.378 108.800 0.026 0.000 2.813 230 G HA2 0.211 4.168 3.960 -0.006 0.000 0.209 230 G HA3 0.211 4.168 3.960 -0.006 0.000 0.209 230 G C 0.277 175.180 174.900 0.005 0.000 1.150 230 G CA 0.106 45.193 45.100 -0.021 0.000 0.785 230 G HN 0.477 nan 8.290 nan 0.000 0.535 231 T N 0.253 114.833 114.554 0.042 0.000 2.867 231 T HA 0.392 4.739 4.350 -0.006 0.000 0.282 231 T C 1.299 176.038 174.700 0.064 0.000 1.000 231 T CA -0.306 61.821 62.100 0.045 0.000 1.042 231 T CB 1.945 70.838 68.868 0.042 0.000 0.973 231 T HN -0.034 nan 8.240 nan 0.000 0.465 232 T N 3.013 117.601 114.554 0.057 0.000 2.735 232 T HA 0.020 4.367 4.350 -0.006 0.000 0.256 232 T C 1.139 175.875 174.700 0.061 0.000 1.042 232 T CA 0.654 62.795 62.100 0.069 0.000 1.147 232 T CB -0.121 68.780 68.868 0.055 0.000 0.865 232 T HN 0.397 nan 8.240 nan 0.000 0.421 233 N N 0.993 119.713 118.700 0.032 0.000 2.317 233 N HA 0.234 4.970 4.740 -0.006 0.000 0.245 233 N C -0.660 174.858 175.510 0.013 0.000 1.294 233 N CA -0.331 52.723 53.050 0.008 0.000 0.924 233 N CB 0.178 38.651 38.487 -0.024 0.000 1.186 233 N HN 0.151 nan 8.380 nan 0.000 0.495 234 L N 1.607 122.825 121.223 -0.010 0.000 2.282 234 L HA 0.307 4.644 4.340 -0.006 0.000 0.287 234 L C -0.417 176.450 176.870 -0.006 0.000 1.075 234 L CA -0.402 54.437 54.840 -0.002 0.000 0.839 234 L CB -0.045 42.005 42.059 -0.015 0.000 1.219 234 L HN 0.337 nan 8.230 nan 0.000 0.434 235 R N 5.861 126.362 120.500 0.001 0.000 2.265 235 R HA 0.600 4.936 4.340 -0.006 0.000 0.319 235 R C -1.024 175.290 176.300 0.023 0.000 1.006 235 R CA -0.542 55.556 56.100 -0.003 0.000 0.880 235 R CB 1.490 31.774 30.300 -0.025 0.000 1.077 235 R HN 0.582 nan 8.270 nan 0.000 0.454 236 L N 3.920 125.182 121.223 0.066 0.000 2.341 236 L HA 0.546 4.883 4.340 -0.006 0.000 0.267 236 L C -2.298 174.635 176.870 0.105 0.000 1.009 236 L CA -2.814 52.094 54.840 0.113 0.000 0.819 236 L CB 2.139 44.315 42.059 0.195 0.000 1.323 236 L HN 0.281 nan 8.230 nan 0.000 0.425 237 P HA 0.030 nan 4.420 nan 0.000 0.269 237 P C -0.003 177.382 177.300 0.142 0.000 1.209 237 P CA -0.337 62.839 63.100 0.126 0.000 0.776 237 P CB 0.763 32.565 31.700 0.169 0.000 0.876 238 K N 4.360 124.827 120.400 0.111 0.000 2.044 238 K HA -0.280 4.036 4.320 -0.006 0.000 0.224 238 K C 1.409 178.089 176.600 0.133 0.000 1.056 238 K CA 2.335 58.688 56.287 0.111 0.000 0.962 238 K CB -0.703 31.840 32.500 0.071 0.000 0.730 238 K HN 0.274 nan 8.250 nan 0.000 0.453 239 K N -0.364 120.073 120.400 0.061 0.000 2.097 239 K HA -0.079 4.237 4.320 -0.006 0.000 0.206 239 K C 2.077 178.708 176.600 0.052 0.000 1.049 239 K CA 1.514 57.814 56.287 0.023 0.000 0.933 239 K CB -0.125 32.339 32.500 -0.059 0.000 0.717 239 K HN 0.042 nan 8.250 nan 0.000 0.442 240 V N 0.939 120.907 119.914 0.090 0.000 2.379 240 V HA -0.203 3.913 4.120 -0.006 0.000 0.245 240 V C 1.933 178.108 176.094 0.136 0.000 1.044 240 V CA 1.415 63.791 62.300 0.126 0.000 1.036 240 V CB -0.506 31.436 31.823 0.198 0.000 0.664 240 V HN 0.207 nan 8.190 nan 0.000 0.453 241 F N 1.483 121.457 119.950 0.041 0.000 2.126 241 F HA -0.171 4.354 4.527 -0.004 0.000 0.299 241 F C 2.452 178.271 175.800 0.032 0.000 1.096 241 F CA 1.839 59.864 58.000 0.041 0.000 1.255 241 F CB -0.143 38.884 39.000 0.046 0.000 0.997 241 F HN 0.141 nan 8.300 nan 0.000 0.479 242 E N 0.854 121.092 120.200 0.062 0.000 2.017 242 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 242 E C 2.508 179.024 176.600 -0.141 0.000 0.997 242 E CA 1.316 57.684 56.400 -0.053 0.000 0.804 242 E CB -1.242 28.480 29.700 0.038 0.000 0.757 242 E HN 0.478 nan 8.360 nan 0.000 0.448 243 A N 1.814 124.591 122.820 -0.072 0.000 1.892 243 A HA -0.187 4.130 4.320 -0.006 0.000 0.218 243 A C 2.466 179.985 177.584 -0.109 0.000 1.188 243 A CA 2.663 54.658 52.037 -0.070 0.000 0.631 243 A CB -0.770 18.220 19.000 -0.016 0.000 0.822 243 A HN 0.294 nan 8.150 nan 0.000 0.447 244 A N -0.712 122.031 122.820 -0.128 0.000 1.858 244 A HA -0.012 4.305 4.320 -0.006 0.000 0.216 244 A C 2.240 179.686 177.584 -0.230 0.000 1.190 244 A CA 1.883 53.832 52.037 -0.146 0.000 0.617 244 A CB -1.044 17.879 19.000 -0.130 0.000 0.827 244 A HN 0.467 nan 8.150 nan 0.000 0.443 245 V N 0.462 120.136 119.914 -0.401 0.000 2.407 245 V HA -0.267 3.850 4.120 -0.006 0.000 0.248 245 V C 2.534 178.333 176.094 -0.491 0.000 1.055 245 V CA 2.351 64.341 62.300 -0.516 0.000 1.049 245 V CB -0.708 30.693 31.823 -0.703 0.000 0.662 245 V HN 0.704 nan 8.190 nan 0.000 0.455 246 K N -0.142 120.055 120.400 -0.339 0.000 2.097 246 K HA -0.193 4.124 4.320 -0.006 0.000 0.206 246 K C 2.437 178.916 176.600 -0.201 0.000 1.049 246 K CA 1.728 57.861 56.287 -0.257 0.000 0.933 246 K CB -0.206 32.195 32.500 -0.164 0.000 0.717 246 K HN 0.407 nan 8.250 nan 0.000 0.442 247 S N 0.400 116.004 115.700 -0.160 0.000 2.377 247 S HA 0.008 4.474 4.470 -0.006 0.000 0.223 247 S C 1.842 176.400 174.600 -0.069 0.000 1.030 247 S CA 0.708 58.853 58.200 -0.090 0.000 0.970 247 S CB -0.135 63.031 63.200 -0.056 0.000 0.830 247 S HN 0.341 nan 8.310 nan 0.000 0.473 248 I N 1.031 121.541 120.570 -0.101 0.000 2.394 248 I HA -0.127 4.039 4.170 -0.006 0.000 0.251 248 I C 2.497 178.604 176.117 -0.017 0.000 1.136 248 I CA 0.951 62.262 61.300 0.018 0.000 1.425 248 I CB -0.262 37.791 38.000 0.088 0.000 1.079 248 I HN 0.240 nan 8.210 nan 0.000 0.425 249 K N 1.209 121.417 120.400 -0.319 0.000 2.002 249 K HA -0.143 4.173 4.320 -0.006 0.000 0.209 249 K C 2.366 178.953 176.600 -0.021 0.000 1.048 249 K CA 1.569 57.708 56.287 -0.247 0.000 0.930 249 K CB -0.324 31.896 32.500 -0.467 0.000 0.714 249 K HN 0.270 nan 8.250 nan 0.000 0.438 250 A N 1.653 124.435 122.820 -0.064 0.000 1.892 250 A HA -0.241 4.076 4.320 -0.006 0.000 0.218 250 A C 2.387 179.975 177.584 0.008 0.000 1.188 250 A CA 2.288 54.310 52.037 -0.024 0.000 0.631 250 A CB -0.898 18.080 19.000 -0.037 0.000 0.822 250 A HN 0.399 nan 8.150 nan 0.000 0.447 251 A N -0.218 122.617 122.820 0.026 0.000 1.933 251 A HA -0.031 4.286 4.320 -0.006 0.000 0.218 251 A C 2.156 179.748 177.584 0.013 0.000 1.175 251 A CA 2.144 54.203 52.037 0.038 0.000 0.628 251 A CB -0.682 18.370 19.000 0.087 0.000 0.814 251 A HN 1.166 nan 8.150 nan 0.000 0.444 252 S N -0.345 115.383 115.700 0.046 0.000 2.574 252 S HA 0.148 4.615 4.470 -0.006 0.000 0.242 252 S C 1.230 175.883 174.600 0.089 0.000 0.982 252 S CA 0.537 58.726 58.200 -0.019 0.000 0.977 252 S CB -0.300 62.840 63.200 -0.101 0.000 0.814 252 S HN 0.698 nan 8.310 nan 0.000 0.464 253 S N 0.863 116.597 115.700 0.057 0.000 2.442 253 S HA -0.147 4.320 4.470 -0.006 0.000 0.236 253 S C 1.732 176.317 174.600 -0.023 0.000 1.007 253 S CA 1.405 59.629 58.200 0.039 0.000 0.965 253 S CB -1.312 61.897 63.200 0.016 0.000 0.773 253 S HN 0.568 nan 8.310 nan 0.000 0.504 254 T N 1.218 115.744 114.554 -0.047 0.000 2.969 254 T HA -0.032 4.314 4.350 -0.006 0.000 0.271 254 T C 0.319 174.956 174.700 -0.106 0.000 1.127 254 T CA 0.970 63.027 62.100 -0.073 0.000 1.102 254 T CB -0.326 68.493 68.868 -0.083 0.000 0.855 254 T HN 0.693 nan 8.240 nan 0.000 0.536 255 E N -0.303 119.806 120.200 -0.151 0.000 2.446 255 E HA 0.504 4.850 4.350 -0.006 0.000 0.276 255 E C -1.199 175.088 176.600 -0.521 0.000 0.969 255 E CA -1.105 55.119 56.400 -0.294 0.000 0.800 255 E CB 1.515 31.044 29.700 -0.284 0.000 1.341 255 E HN -0.100 nan 8.360 nan 0.000 0.460 256 K N 1.093 121.092 120.400 -0.668 0.000 2.375 256 K HA 0.598 4.915 4.320 -0.006 0.000 0.249 256 K C -1.254 174.834 176.600 -0.853 0.000 0.942 256 K CA -0.554 55.359 56.287 -0.623 0.000 0.806 256 K CB 1.235 33.606 32.500 -0.214 0.000 1.227 256 K HN 0.361 nan 8.250 nan 0.000 0.430 257 F N 1.063 120.996 119.950 -0.027 0.000 2.603 257 F HA 0.465 4.987 4.527 -0.007 0.000 0.317 257 F C -1.959 173.811 175.800 -0.050 0.000 1.066 257 F CA -2.361 55.516 58.000 -0.205 0.000 0.941 257 F CB 0.597 39.228 39.000 -0.616 0.000 1.291 257 F HN 0.278 nan 8.300 nan 0.000 0.472 258 P HA 0.081 nan 4.420 nan 0.000 0.269 258 P C 0.010 177.448 177.300 0.230 0.000 1.209 258 P CA -0.029 63.159 63.100 0.146 0.000 0.776 258 P CB 1.087 32.839 31.700 0.088 0.000 0.876 259 D N 2.096 122.657 120.400 0.267 0.000 2.263 259 D HA -0.094 4.543 4.640 -0.006 0.000 0.208 259 D C 2.004 178.472 176.300 0.280 0.000 0.971 259 D CA 1.354 55.568 54.000 0.357 0.000 0.867 259 D CB -0.352 40.614 40.800 0.277 0.000 0.929 259 D HN 0.625 nan 8.370 nan 0.000 0.492 260 G N 0.042 108.961 108.800 0.197 0.000 2.509 260 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.218 260 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.218 260 G C 1.329 176.322 174.900 0.156 0.000 1.124 260 G CA -0.015 45.180 45.100 0.159 0.000 0.776 260 G HN 0.245 nan 8.290 nan 0.000 0.547 261 F N 0.215 120.141 119.950 -0.041 0.000 2.128 261 F HA 0.087 4.610 4.527 -0.007 0.000 0.295 261 F C 1.993 177.689 175.800 -0.173 0.000 1.100 261 F CA 0.696 58.577 58.000 -0.200 0.000 1.260 261 F CB -0.251 38.472 39.000 -0.462 0.000 1.009 261 F HN 0.205 nan 8.300 nan 0.000 0.476 262 W N 0.599 121.879 121.300 -0.034 0.000 2.848 262 W HA 0.060 4.719 4.660 -0.002 0.000 0.241 262 W C 1.223 177.850 176.519 0.180 0.000 1.289 262 W CA 0.104 57.369 57.345 -0.133 0.000 1.396 262 W CB -0.244 29.191 29.460 -0.042 0.000 1.138 262 W HN 0.033 nan 8.180 nan 0.000 0.677 263 L N -0.018 121.377 121.223 0.287 0.000 2.766 263 L HA 0.353 4.690 4.340 -0.006 0.000 0.242 263 L C 1.849 178.807 176.870 0.146 0.000 1.136 263 L CA 0.482 55.469 54.840 0.246 0.000 0.933 263 L CB -0.274 41.895 42.059 0.185 0.000 1.241 263 L HN 0.172 nan 8.230 nan 0.000 0.522 264 G N 0.511 109.365 108.800 0.090 0.000 2.168 264 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.263 264 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.263 264 G C 0.736 175.663 174.900 0.045 0.000 0.977 264 G CA 0.853 45.977 45.100 0.040 0.000 0.659 264 G HN 0.464 nan 8.290 nan 0.000 0.533 265 E N 0.121 120.359 120.200 0.063 0.000 2.011 265 E HA 0.033 4.379 4.350 -0.006 0.000 0.191 265 E C 1.529 178.171 176.600 0.070 0.000 0.979 265 E CA 1.096 57.535 56.400 0.065 0.000 0.822 265 E CB -0.115 29.629 29.700 0.073 0.000 0.782 265 E HN 0.829 nan 8.360 nan 0.000 0.459 266 Q N 1.582 121.436 119.800 0.090 0.000 2.230 266 Q HA 0.410 4.747 4.340 -0.006 0.000 0.253 266 Q C -0.425 175.665 176.000 0.151 0.000 0.919 266 Q CA -0.859 55.000 55.803 0.093 0.000 0.908 266 Q CB 1.214 29.999 28.738 0.079 0.000 1.245 266 Q HN 0.021 nan 8.270 nan 0.000 0.437 267 L N 0.061 121.349 121.223 0.108 0.000 2.469 267 L HA 0.734 5.071 4.340 -0.006 0.000 0.253 267 L C -0.386 176.498 176.870 0.022 0.000 1.143 267 L CA -0.908 54.014 54.840 0.136 0.000 0.804 267 L CB 0.395 42.490 42.059 0.061 0.000 1.214 267 L HN 0.470 nan 8.230 nan 0.000 0.476 268 V N -0.808 119.060 119.914 -0.076 0.000 2.656 268 V HA 0.597 4.714 4.120 -0.006 0.000 0.307 268 V C -0.443 175.379 176.094 -0.453 0.000 1.051 268 V CA -0.329 61.721 62.300 -0.416 0.000 0.893 268 V CB 1.715 33.034 31.823 -0.841 0.000 0.999 268 V HN 1.071 nan 8.190 nan 0.000 0.426 269 c N 3.300 121.557 118.600 -0.571 0.000 2.719 269 c HA 0.788 5.355 4.570 -0.006 0.000 0.327 269 c C -0.916 172.822 174.090 -0.587 0.000 1.238 269 c CA -0.821 55.261 56.329 -0.411 0.000 1.727 269 c CB 1.916 44.297 42.510 -0.215 0.000 2.256 269 c HN 0.869 nan 8.230 nan 0.000 0.489 270 W N -0.173 121.138 121.300 0.019 0.000 3.075 270 W HA 0.355 5.010 4.660 -0.008 0.000 0.334 270 W C -0.961 175.557 176.519 -0.001 0.000 1.243 270 W CA -0.479 56.870 57.345 0.007 0.000 1.170 270 W CB 1.033 30.499 29.460 0.010 0.000 1.452 270 W HN 0.546 nan 8.180 nan 0.000 0.572 271 Q N 1.079 121.024 119.800 0.242 0.000 2.349 271 Q HA 0.335 4.672 4.340 -0.006 0.000 0.287 271 Q C 0.432 176.509 176.000 0.128 0.000 1.044 271 Q CA 0.259 56.141 55.803 0.132 0.000 0.918 271 Q CB 0.316 29.111 28.738 0.095 0.000 1.242 271 Q HN 0.351 nan 8.270 nan 0.000 0.405 272 A N 2.101 124.975 122.820 0.090 0.000 2.598 272 A HA 0.337 4.654 4.320 -0.006 0.000 0.239 272 A C 1.288 178.924 177.584 0.086 0.000 1.032 272 A CA 0.748 52.837 52.037 0.086 0.000 0.760 272 A CB -0.824 18.211 19.000 0.058 0.000 0.946 272 A HN 1.279 nan 8.150 nan 0.000 0.512 273 G N 1.895 110.760 108.800 0.107 0.000 2.203 273 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.263 273 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.263 273 G C 0.643 175.575 174.900 0.054 0.000 1.012 273 G CA 1.447 46.605 45.100 0.096 0.000 0.749 273 G HN 2.335 nan 8.290 nan 0.000 0.512 274 T N -3.041 111.528 114.554 0.025 0.000 3.200 274 T HA 0.431 4.778 4.350 -0.006 0.000 0.284 274 T C 0.671 175.220 174.700 -0.252 0.000 1.009 274 T CA 0.704 62.772 62.100 -0.054 0.000 0.907 274 T CB 0.493 69.359 68.868 -0.003 0.000 1.120 274 T HN 0.328 nan 8.240 nan 0.000 0.534 275 T N 5.776 120.125 114.554 -0.342 0.000 2.867 275 T HA 0.222 4.569 4.350 -0.006 0.000 0.297 275 T C -2.026 172.097 174.700 -0.963 0.000 0.989 275 T CA -0.696 60.871 62.100 -0.889 0.000 1.159 275 T CB 0.872 69.091 68.868 -1.082 0.000 0.928 275 T HN 0.194 nan 8.240 nan 0.000 0.538 276 P HA 0.081 nan 4.420 nan 0.000 0.228 276 P C 0.368 177.496 177.300 -0.286 0.000 1.748 276 P CA -0.241 62.516 63.100 -0.571 0.000 0.909 276 P CB -0.404 30.955 31.700 -0.569 0.000 1.882 277 W N 2.049 123.285 121.300 -0.105 0.000 2.292 277 W HA -0.308 4.348 4.660 -0.006 0.000 0.304 277 W C 2.078 178.641 176.519 0.073 0.000 1.228 277 W CA 1.504 58.860 57.345 0.018 0.000 1.241 277 W CB -1.382 28.066 29.460 -0.020 0.000 1.142 277 W HN 0.294 nan 8.180 nan 0.000 0.520 278 N N 1.370 120.195 118.700 0.210 0.000 2.289 278 N HA -0.197 4.539 4.740 -0.006 0.000 0.184 278 N C 1.454 176.992 175.510 0.047 0.000 1.016 278 N CA 1.938 55.047 53.050 0.098 0.000 0.872 278 N CB -1.153 37.320 38.487 -0.024 0.000 0.973 278 N HN 0.412 nan 8.380 nan 0.000 0.433 279 I N -4.166 116.381 120.570 -0.037 0.000 3.251 279 I HA 0.221 4.388 4.170 -0.006 0.000 0.277 279 I C -0.481 175.530 176.117 -0.177 0.000 1.268 279 I CA -0.082 61.124 61.300 -0.157 0.000 1.449 279 I CB -0.231 37.589 38.000 -0.300 0.000 1.083 279 I HN -0.164 nan 8.210 nan 0.000 0.464 280 F N 3.860 123.910 119.950 0.167 0.000 2.404 280 F HA 0.556 5.080 4.527 -0.004 0.000 0.339 280 F C -2.060 173.894 175.800 0.256 0.000 1.105 280 F CA -2.883 55.276 58.000 0.265 0.000 1.087 280 F CB 0.576 39.757 39.000 0.302 0.000 1.143 280 F HN -0.137 nan 8.300 nan 0.000 0.491 281 P HA 0.219 nan 4.420 nan 0.000 0.276 281 P C -0.857 176.670 177.300 0.379 0.000 1.244 281 P CA -0.332 62.966 63.100 0.330 0.000 0.801 281 P CB 1.539 33.390 31.700 0.252 0.000 1.006 282 V N -0.080 119.986 119.914 0.253 0.000 2.607 282 V HA 0.471 4.588 4.120 -0.006 0.000 0.289 282 V C 0.108 176.317 176.094 0.192 0.000 1.053 282 V CA -0.605 61.838 62.300 0.238 0.000 0.996 282 V CB 0.385 32.298 31.823 0.151 0.000 0.995 282 V HN 0.282 nan 8.190 nan 0.000 0.476 283 I N 3.604 124.289 120.570 0.192 0.000 2.354 283 I HA 0.434 4.600 4.170 -0.006 0.000 0.292 283 I C 0.203 176.339 176.117 0.031 0.000 0.989 283 I CA -0.029 61.321 61.300 0.084 0.000 1.188 283 I CB 1.792 39.816 38.000 0.039 0.000 1.342 283 I HN 0.693 nan 8.210 nan 0.000 0.457 284 S N 7.172 122.860 115.700 -0.021 0.000 2.449 284 S HA 0.603 5.070 4.470 -0.006 0.000 0.310 284 S C -0.375 174.134 174.600 -0.152 0.000 1.096 284 S CA -0.615 57.518 58.200 -0.112 0.000 1.095 284 S CB 1.055 64.182 63.200 -0.121 0.000 1.007 284 S HN 0.347 nan 8.310 nan 0.000 0.474 285 L N 3.766 124.830 121.223 -0.266 0.000 2.287 285 L HA 0.482 4.818 4.340 -0.006 0.000 0.287 285 L C -1.221 175.386 176.870 -0.438 0.000 1.022 285 L CA -0.812 53.852 54.840 -0.294 0.000 0.814 285 L CB 0.598 42.470 42.059 -0.312 0.000 1.217 285 L HN 0.597 nan 8.230 nan 0.000 0.420 286 Y N 3.955 123.976 120.300 -0.465 0.000 2.350 286 Y HA 0.434 4.980 4.550 -0.006 0.000 0.340 286 Y C 0.182 175.758 175.900 -0.539 0.000 1.006 286 Y CA -0.337 57.446 58.100 -0.527 0.000 1.166 286 Y CB 0.903 39.086 38.460 -0.461 0.000 1.168 286 Y HN 0.364 nan 8.280 nan 0.000 0.502 287 L N 4.202 125.009 121.223 -0.694 0.000 2.334 287 L HA 0.461 4.798 4.340 -0.006 0.000 0.275 287 L C 0.160 176.708 176.870 -0.536 0.000 1.036 287 L CA -0.903 53.531 54.840 -0.677 0.000 0.807 287 L CB 1.453 42.915 42.059 -0.995 0.000 1.231 287 L HN 0.585 nan 8.230 nan 0.000 0.438 288 M N 1.586 121.048 119.600 -0.230 0.000 2.238 288 M HA 0.184 4.660 4.480 -0.006 0.000 0.350 288 M C 0.611 176.935 176.300 0.040 0.000 1.321 288 M CA 0.070 55.331 55.300 -0.064 0.000 1.097 288 M CB 0.786 33.393 32.600 0.012 0.000 1.713 288 M HN 0.736 nan 8.290 nan 0.000 0.455 289 G N 3.302 112.190 108.800 0.147 0.000 2.634 289 G HA2 0.088 4.045 3.960 -0.006 0.000 0.255 289 G HA3 0.088 4.045 3.960 -0.006 0.000 0.255 289 G C 0.277 175.325 174.900 0.247 0.000 1.205 289 G CA -0.429 44.866 45.100 0.325 0.000 0.884 289 G HN 0.929 nan 8.290 nan 0.000 0.549 290 E N -1.408 118.951 120.200 0.265 0.000 2.209 290 E HA -0.071 4.276 4.350 -0.006 0.000 0.196 290 E C 0.416 177.099 176.600 0.138 0.000 0.993 290 E CA 0.689 57.195 56.400 0.178 0.000 0.819 290 E CB 0.033 29.822 29.700 0.148 0.000 0.745 290 E HN 0.155 nan 8.360 nan 0.000 0.477 291 V N 0.571 120.578 119.914 0.156 0.000 2.656 291 V HA 0.042 4.158 4.120 -0.006 0.000 0.307 291 V C 1.090 177.270 176.094 0.142 0.000 1.051 291 V CA -0.327 62.048 62.300 0.125 0.000 0.893 291 V CB 1.726 33.615 31.823 0.110 0.000 0.999 291 V HN 0.149 nan 8.190 nan 0.000 0.426 292 T N -0.762 113.859 114.554 0.111 0.000 3.072 292 T HA -0.109 4.237 4.350 -0.006 0.000 0.266 292 T C 1.099 175.870 174.700 0.119 0.000 1.127 292 T CA 1.194 63.359 62.100 0.108 0.000 1.107 292 T CB -0.431 68.483 68.868 0.077 0.000 0.910 292 T HN 0.744 nan 8.240 nan 0.000 0.513 293 N N 2.143 120.913 118.700 0.117 0.000 2.383 293 N HA -0.061 4.676 4.740 -0.006 0.000 0.192 293 N C 0.656 176.260 175.510 0.156 0.000 1.141 293 N CA -0.119 53.000 53.050 0.116 0.000 0.851 293 N CB -0.253 38.287 38.487 0.088 0.000 0.976 293 N HN 0.848 nan 8.380 nan 0.000 0.465 294 Q N -1.277 118.648 119.800 0.209 0.000 2.781 294 Q HA 0.325 4.662 4.340 -0.006 0.000 0.316 294 Q C -1.041 175.196 176.000 0.395 0.000 0.768 294 Q CA -0.475 55.515 55.803 0.312 0.000 1.035 294 Q CB -0.175 28.781 28.738 0.363 0.000 1.466 294 Q HN -0.097 nan 8.270 nan 0.000 0.379 295 S N 1.202 117.079 115.700 0.295 0.000 2.598 295 S HA 0.586 5.052 4.470 -0.006 0.000 0.256 295 S C -0.257 174.520 174.600 0.295 0.000 1.350 295 S CA 0.047 58.392 58.200 0.241 0.000 0.984 295 S CB 0.199 63.469 63.200 0.116 0.000 0.930 295 S HN 0.488 nan 8.310 nan 0.000 0.577 296 F N -1.019 118.913 119.950 -0.031 0.000 2.686 296 F HA 0.737 5.261 4.527 -0.005 0.000 0.311 296 F C -0.743 174.777 175.800 -0.467 0.000 1.128 296 F CA -1.414 56.417 58.000 -0.281 0.000 0.946 296 F CB 1.203 39.847 39.000 -0.593 0.000 1.336 296 F HN 0.554 nan 8.300 nan 0.000 0.457 297 R N 2.560 122.753 120.500 -0.511 0.000 2.686 297 R HA 0.836 5.172 4.340 -0.006 0.000 0.286 297 R C -1.485 174.541 176.300 -0.455 0.000 0.969 297 R CA -0.897 54.689 56.100 -0.858 0.000 0.898 297 R CB 2.475 31.781 30.300 -1.657 0.000 1.183 297 R HN 1.003 nan 8.270 nan 0.000 0.456 298 I N -0.212 120.069 120.570 -0.481 0.000 2.441 298 I HA 0.490 4.656 4.170 -0.006 0.000 0.295 298 I C -1.033 174.983 176.117 -0.168 0.000 0.994 298 I CA -0.733 60.364 61.300 -0.339 0.000 1.144 298 I CB 2.377 39.899 38.000 -0.796 0.000 1.314 298 I HN 0.518 nan 8.210 nan 0.000 0.445 299 T N 7.644 122.255 114.554 0.095 0.000 2.779 299 T HA 0.585 4.932 4.350 -0.006 0.000 0.280 299 T C -0.073 174.774 174.700 0.246 0.000 0.987 299 T CA -0.431 61.730 62.100 0.100 0.000 0.966 299 T CB 1.375 70.278 68.868 0.058 0.000 0.933 299 T HN 0.650 nan 8.240 nan 0.000 0.442 300 I N 1.342 122.034 120.570 0.204 0.000 2.493 300 I HA 0.679 4.845 4.170 -0.006 0.000 0.298 300 I C -0.831 175.387 176.117 0.168 0.000 0.998 300 I CA -1.213 60.216 61.300 0.215 0.000 1.137 300 I CB 1.112 39.270 38.000 0.264 0.000 1.310 300 I HN 0.434 nan 8.210 nan 0.000 0.445 301 L N 5.466 126.722 121.223 0.055 0.000 2.416 301 L HA 0.492 4.829 4.340 -0.006 0.000 0.262 301 L C -1.357 175.380 176.870 -0.221 0.000 1.093 301 L CA -1.721 53.103 54.840 -0.027 0.000 0.801 301 L CB 0.890 42.877 42.059 -0.119 0.000 1.191 301 L HN 0.478 nan 8.230 nan 0.000 0.459 302 P HA -0.154 nan 4.420 nan 0.000 0.222 302 P C 0.872 177.800 177.300 -0.621 0.000 1.147 302 P CA 1.052 63.614 63.100 -0.897 0.000 0.790 302 P CB 0.272 31.835 31.700 -0.229 0.000 0.780 303 Q N -0.350 119.072 119.800 -0.630 0.000 2.364 303 Q HA -0.124 4.213 4.340 -0.006 0.000 0.209 303 Q C 2.294 178.104 176.000 -0.316 0.000 0.977 303 Q CA 1.379 56.731 55.803 -0.750 0.000 0.885 303 Q CB -0.449 27.763 28.738 -0.876 0.000 0.941 303 Q HN 0.471 nan 8.270 nan 0.000 0.464 304 Q N -1.350 118.303 119.800 -0.246 0.000 2.178 304 Q HA -0.044 4.292 4.340 -0.006 0.000 0.195 304 Q C 1.114 177.124 176.000 0.017 0.000 0.960 304 Q CA 0.871 56.636 55.803 -0.063 0.000 0.843 304 Q CB 0.055 28.802 28.738 0.016 0.000 0.927 304 Q HN 0.652 nan 8.270 nan 0.000 0.487 305 Y N -0.641 119.673 120.300 0.023 0.000 2.502 305 Y HA 0.341 4.888 4.550 -0.006 0.000 0.295 305 Y C -0.009 175.890 175.900 -0.001 0.000 1.193 305 Y CA -0.077 58.011 58.100 -0.019 0.000 1.295 305 Y CB -0.219 38.211 38.460 -0.050 0.000 1.059 305 Y HN -0.132 nan 8.280 nan 0.000 0.514 306 L N 2.879 124.109 121.223 0.011 0.000 2.301 306 L HA 0.429 4.766 4.340 -0.006 0.000 0.278 306 L C -0.009 177.015 176.870 0.257 0.000 1.022 306 L CA -0.657 54.263 54.840 0.132 0.000 0.854 306 L CB 1.131 43.172 42.059 -0.031 0.000 1.226 306 L HN 0.102 nan 8.230 nan 0.000 0.429 307 R N 4.711 125.367 120.500 0.259 0.000 2.340 307 R HA 0.365 4.701 4.340 -0.006 0.000 0.300 307 R C -2.444 174.046 176.300 0.316 0.000 1.069 307 R CA -1.397 54.849 56.100 0.244 0.000 0.984 307 R CB 1.017 31.404 30.300 0.145 0.000 1.003 307 R HN 0.183 nan 8.270 nan 0.000 0.459 308 P HA 0.015 nan 4.420 nan 0.000 0.271 308 P C -1.144 176.167 177.300 0.019 0.000 1.220 308 P CA -0.234 62.925 63.100 0.099 0.000 0.768 308 P CB 1.118 32.883 31.700 0.110 0.000 0.848 309 V N -0.239 119.639 119.914 -0.061 0.000 3.130 309 V HA 0.654 4.770 4.120 -0.006 0.000 0.310 309 V C -0.322 175.729 176.094 -0.072 0.000 1.158 309 V CA -1.418 60.859 62.300 -0.039 0.000 1.029 309 V CB 1.924 33.742 31.823 -0.008 0.000 1.057 309 V HN 0.261 nan 8.190 nan 0.000 0.436 310 E N 1.390 121.561 120.200 -0.048 0.000 2.383 310 E HA 0.172 4.518 4.350 -0.006 0.000 0.264 310 E C -0.169 176.399 176.600 -0.053 0.000 1.050 310 E CA 0.008 56.378 56.400 -0.049 0.000 0.896 310 E CB 0.758 30.438 29.700 -0.034 0.000 0.982 310 E HN 0.855 nan 8.360 nan 0.000 0.424 311 D N 2.826 123.192 120.400 -0.055 0.000 2.455 311 D HA -0.051 4.586 4.640 -0.006 0.000 0.241 311 D C 0.878 177.155 176.300 -0.039 0.000 1.138 311 D CA 0.008 53.975 54.000 -0.054 0.000 0.877 311 D CB 1.143 41.915 40.800 -0.048 0.000 1.187 311 D HN 0.310 nan 8.370 nan 0.000 0.451 312 V N 4.105 123.995 119.914 -0.038 0.000 2.343 312 V HA -0.214 3.903 4.120 -0.006 0.000 0.247 312 V C 2.125 178.204 176.094 -0.024 0.000 1.051 312 V CA 2.207 64.491 62.300 -0.027 0.000 1.036 312 V CB -0.650 31.157 31.823 -0.026 0.000 0.654 312 V HN 0.719 nan 8.190 nan 0.000 0.451 313 A N -1.497 121.306 122.820 -0.027 0.000 2.278 313 A HA 0.167 4.483 4.320 -0.006 0.000 0.212 313 A C 1.053 178.625 177.584 -0.021 0.000 1.213 313 A CA 0.708 52.732 52.037 -0.022 0.000 0.840 313 A CB -0.639 18.347 19.000 -0.024 0.000 0.866 313 A HN 0.517 nan 8.150 nan 0.000 0.489 314 T N 1.251 115.791 114.554 -0.023 0.000 3.287 314 T HA -0.140 4.207 4.350 -0.006 0.000 0.428 314 T C 0.449 175.138 174.700 -0.018 0.000 0.770 314 T CA 0.816 62.904 62.100 -0.021 0.000 2.165 314 T CB -2.054 66.804 68.868 -0.017 0.000 1.677 314 T HN 1.268 nan 8.240 nan 0.000 0.633 315 S N 0.277 115.964 115.700 -0.021 0.000 2.921 315 S HA 0.595 5.062 4.470 -0.006 0.000 0.315 315 S C -0.234 174.358 174.600 -0.014 0.000 1.087 315 S CA -1.154 57.037 58.200 -0.015 0.000 0.877 315 S CB 1.455 64.646 63.200 -0.015 0.000 1.340 315 S HN 0.389 nan 8.310 nan 0.000 0.622 316 Q N 1.281 121.078 119.800 -0.006 0.000 3.135 316 Q HA 0.398 4.734 4.340 -0.006 0.000 0.344 316 Q C -1.068 174.936 176.000 0.006 0.000 1.321 316 Q CA -0.170 55.634 55.803 0.000 0.000 1.050 316 Q CB -0.023 28.719 28.738 0.007 0.000 1.498 316 Q HN 0.459 nan 8.270 nan 0.000 0.503 317 D N 0.244 120.641 120.400 -0.005 0.000 2.450 317 D HA 0.274 4.911 4.640 -0.006 0.000 0.238 317 D C -0.888 175.402 176.300 -0.018 0.000 1.020 317 D CA -0.517 53.486 54.000 0.004 0.000 1.010 317 D CB 1.790 42.582 40.800 -0.012 0.000 1.342 317 D HN 0.052 nan 8.370 nan 0.000 0.530 318 D N 0.698 121.106 120.400 0.013 0.000 2.454 318 D HA 0.285 4.922 4.640 -0.006 0.000 0.225 318 D C -0.464 175.699 176.300 -0.228 0.000 1.081 318 D CA -0.109 53.840 54.000 -0.085 0.000 0.864 318 D CB 0.516 41.388 40.800 0.120 0.000 1.040 318 D HN 0.147 nan 8.370 nan 0.000 0.517 319 c N 2.609 120.966 118.600 -0.405 0.000 2.391 319 c HA 0.646 5.213 4.570 -0.006 0.000 0.339 319 c C -0.365 173.398 174.090 -0.545 0.000 1.205 319 c CA -0.725 55.400 56.329 -0.340 0.000 1.937 319 c CB -0.190 42.213 42.510 -0.179 0.000 2.341 319 c HN 0.511 nan 8.230 nan 0.000 0.516 320 Y N -0.112 120.223 120.300 0.058 0.000 2.581 320 Y HA 0.538 5.085 4.550 -0.005 0.000 0.345 320 Y C 0.082 176.086 175.900 0.173 0.000 1.036 320 Y CA -0.947 57.234 58.100 0.135 0.000 1.042 320 Y CB 1.302 39.882 38.460 0.200 0.000 1.289 320 Y HN 0.453 nan 8.280 nan 0.000 0.471 321 K N 1.237 121.829 120.400 0.320 0.000 2.259 321 K HA 0.353 4.670 4.320 -0.006 0.000 0.252 321 K C -1.428 175.270 176.600 0.164 0.000 0.936 321 K CA -0.956 55.463 56.287 0.219 0.000 0.810 321 K CB 1.741 34.311 32.500 0.116 0.000 1.143 321 K HN 0.509 nan 8.250 nan 0.000 0.427 322 F N 2.119 121.869 119.950 -0.335 0.000 2.533 322 F HA 0.085 4.609 4.527 -0.005 0.000 0.378 322 F C 0.535 176.278 175.800 -0.096 0.000 1.070 322 F CA -0.407 57.360 58.000 -0.388 0.000 1.172 322 F CB 0.425 38.862 39.000 -0.938 0.000 1.085 322 F HN 0.618 nan 8.300 nan 0.000 0.552 323 A N 7.816 130.463 122.820 -0.288 0.000 2.684 323 A HA 0.404 4.720 4.320 -0.006 0.000 0.288 323 A C 0.047 177.438 177.584 -0.322 0.000 1.337 323 A CA -0.226 51.695 52.037 -0.195 0.000 0.946 323 A CB -1.017 17.968 19.000 -0.024 0.000 1.093 323 A HN 0.604 nan 8.150 nan 0.000 0.543 324 I N 1.639 121.794 120.570 -0.692 0.000 2.411 324 I HA 0.280 4.446 4.170 -0.006 0.000 0.284 324 I C 0.065 176.177 176.117 -0.008 0.000 1.012 324 I CA -0.308 60.743 61.300 -0.415 0.000 1.119 324 I CB 1.924 39.551 38.000 -0.622 0.000 1.261 324 I HN 0.311 nan 8.210 nan 0.000 0.448 325 S N 4.956 120.665 115.700 0.015 0.000 2.677 325 S HA 0.656 5.123 4.470 -0.006 0.000 0.304 325 S C -0.663 173.720 174.600 -0.361 0.000 1.108 325 S CA -0.890 57.229 58.200 -0.134 0.000 0.944 325 S CB 1.912 65.035 63.200 -0.127 0.000 1.127 325 S HN 0.619 nan 8.310 nan 0.000 0.511 326 Q N 0.303 119.585 119.800 -0.864 0.000 2.212 326 Q HA 0.740 5.077 4.340 -0.006 0.000 0.238 326 Q C -0.431 175.414 176.000 -0.258 0.000 0.955 326 Q CA -0.840 54.608 55.803 -0.592 0.000 0.906 326 Q CB 1.209 29.466 28.738 -0.800 0.000 1.215 326 Q HN 0.873 nan 8.270 nan 0.000 0.478 327 S N -0.611 115.012 115.700 -0.127 0.000 2.638 327 S HA 0.451 4.917 4.470 -0.006 0.000 0.274 327 S C -0.247 174.329 174.600 -0.040 0.000 1.157 327 S CA -0.223 57.931 58.200 -0.077 0.000 0.826 327 S CB 1.481 64.644 63.200 -0.061 0.000 1.139 327 S HN 0.837 nan 8.310 nan 0.000 0.474 328 S N -0.912 114.765 115.700 -0.040 0.000 2.629 328 S HA 0.183 4.649 4.470 -0.006 0.000 0.236 328 S C 0.902 175.456 174.600 -0.077 0.000 1.010 328 S CA 0.396 58.579 58.200 -0.029 0.000 0.981 328 S CB -0.386 62.804 63.200 -0.016 0.000 0.919 328 S HN 1.170 nan 8.310 nan 0.000 0.514 329 T N -1.771 112.728 114.554 -0.092 0.000 3.129 329 T HA 0.608 4.954 4.350 -0.006 0.000 0.267 329 T C 0.953 175.550 174.700 -0.171 0.000 1.018 329 T CA 0.166 62.185 62.100 -0.135 0.000 0.903 329 T CB 0.040 68.838 68.868 -0.116 0.000 1.067 329 T HN 1.258 nan 8.240 nan 0.000 0.549 330 G N 0.968 109.687 108.800 -0.134 0.000 2.566 330 G HA2 -0.001 3.956 3.960 -0.006 0.000 0.599 330 G HA3 -0.001 3.956 3.960 -0.006 0.000 0.599 330 G C -0.527 174.338 174.900 -0.057 0.000 1.292 330 G CA -0.672 44.363 45.100 -0.109 0.000 0.922 330 G HN 0.412 nan 8.290 nan 0.000 0.514 331 T N 0.229 114.770 114.554 -0.022 0.000 2.870 331 T HA 0.479 4.826 4.350 -0.006 0.000 0.300 331 T C 0.375 175.053 174.700 -0.037 0.000 0.989 331 T CA 0.187 62.285 62.100 -0.004 0.000 1.139 331 T CB 1.212 70.095 68.868 0.025 0.000 0.920 331 T HN 1.121 nan 8.240 nan 0.000 0.537 332 V N 5.230 125.129 119.914 -0.025 0.000 2.444 332 V HA 0.344 4.461 4.120 -0.006 0.000 0.294 332 V C -0.014 176.087 176.094 0.011 0.000 1.022 332 V CA -0.769 61.519 62.300 -0.020 0.000 0.850 332 V CB 1.571 33.377 31.823 -0.027 0.000 0.992 332 V HN 0.894 nan 8.190 nan 0.000 0.426 333 M N 4.547 124.167 119.600 0.033 0.000 2.435 333 M HA 0.390 4.867 4.480 -0.006 0.000 0.344 333 M C 0.986 177.334 176.300 0.081 0.000 1.329 333 M CA 0.053 55.385 55.300 0.053 0.000 1.320 333 M CB 0.666 33.303 32.600 0.063 0.000 1.309 333 M HN 0.825 nan 8.290 nan 0.000 0.451 334 G N 1.066 109.909 108.800 0.072 0.000 2.504 334 G HA2 0.435 4.391 3.960 -0.006 0.000 0.257 334 G HA3 0.435 4.391 3.960 -0.006 0.000 0.257 334 G C 0.889 175.856 174.900 0.112 0.000 1.451 334 G CA 0.117 45.268 45.100 0.085 0.000 1.059 334 G HN 0.702 nan 8.290 nan 0.000 0.550 335 A N -1.151 121.745 122.820 0.127 0.000 1.930 335 A HA 0.044 4.360 4.320 -0.006 0.000 0.217 335 A C 2.598 180.278 177.584 0.159 0.000 1.175 335 A CA 2.593 54.727 52.037 0.162 0.000 0.627 335 A CB -0.947 18.206 19.000 0.255 0.000 0.815 335 A HN 1.286 nan 8.150 nan 0.000 0.443 336 V N -1.673 118.326 119.914 0.140 0.000 2.392 336 V HA -0.225 3.892 4.120 -0.006 0.000 0.249 336 V C 2.069 178.260 176.094 0.161 0.000 1.059 336 V CA 1.889 64.270 62.300 0.137 0.000 1.051 336 V CB -0.920 30.972 31.823 0.116 0.000 0.658 336 V HN 0.396 nan 8.190 nan 0.000 0.455 337 I N -0.137 120.535 120.570 0.170 0.000 2.286 337 I HA -0.066 4.100 4.170 -0.006 0.000 0.245 337 I C 2.637 178.960 176.117 0.343 0.000 1.104 337 I CA 1.844 63.281 61.300 0.228 0.000 1.397 337 I CB -0.995 37.092 38.000 0.146 0.000 1.072 337 I HN 0.340 nan 8.210 nan 0.000 0.417 338 M N -0.074 119.676 119.600 0.250 0.000 2.394 338 M HA -0.113 4.364 4.480 -0.006 0.000 0.264 338 M C 2.003 178.428 176.300 0.207 0.000 1.073 338 M CA 1.063 56.512 55.300 0.248 0.000 1.111 338 M CB -0.314 32.360 32.600 0.122 0.000 1.401 338 M HN 0.186 nan 8.290 nan 0.000 0.448 339 E N 0.483 120.770 120.200 0.144 0.000 2.058 339 E HA -0.173 4.174 4.350 -0.006 0.000 0.194 339 E C 2.148 178.765 176.600 0.028 0.000 0.997 339 E CA 1.314 57.758 56.400 0.072 0.000 0.801 339 E CB -0.371 29.383 29.700 0.091 0.000 0.746 339 E HN 0.636 nan 8.360 nan 0.000 0.450 340 G N 0.145 108.925 108.800 -0.033 0.000 2.470 340 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.220 340 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.220 340 G C 0.356 174.969 174.900 -0.478 0.000 1.121 340 G CA 0.498 45.386 45.100 -0.353 0.000 0.766 340 G HN 0.009 nan 8.290 nan 0.000 0.553 341 F N -2.698 117.304 119.950 0.088 0.000 2.575 341 F HA 0.558 5.081 4.527 -0.006 0.000 0.330 341 F C -0.621 175.233 175.800 0.090 0.000 1.056 341 F CA -1.701 56.359 58.000 0.100 0.000 0.964 341 F CB 1.412 40.511 39.000 0.165 0.000 1.258 341 F HN -0.087 nan 8.300 nan 0.000 0.484 342 Y N 1.799 122.165 120.300 0.111 0.000 2.353 342 Y HA 0.641 5.187 4.550 -0.006 0.000 0.340 342 Y C -1.089 174.663 175.900 -0.247 0.000 0.972 342 Y CA -1.313 56.749 58.100 -0.064 0.000 1.157 342 Y CB 0.839 39.257 38.460 -0.071 0.000 1.157 342 Y HN 0.283 nan 8.280 nan 0.000 0.495 343 V N 7.500 127.035 119.914 -0.630 0.000 2.370 343 V HA 0.365 4.482 4.120 -0.006 0.000 0.283 343 V C -0.590 174.866 176.094 -1.062 0.000 1.023 343 V CA -0.966 60.764 62.300 -0.950 0.000 0.857 343 V CB 1.271 32.592 31.823 -0.838 0.000 0.985 343 V HN 0.564 nan 8.190 nan 0.000 0.443 344 V N 5.724 124.977 119.914 -1.102 0.000 2.370 344 V HA 0.412 4.529 4.120 -0.006 0.000 0.279 344 V C -0.388 175.186 176.094 -0.866 0.000 1.029 344 V CA -0.274 61.526 62.300 -0.834 0.000 0.870 344 V CB 1.145 32.619 31.823 -0.583 0.000 0.984 344 V HN 0.722 nan 8.190 nan 0.000 0.451 345 F N 2.772 122.228 119.950 -0.824 0.000 2.425 345 F HA 0.287 4.810 4.527 -0.006 0.000 0.354 345 F C 0.737 176.221 175.800 -0.526 0.000 1.162 345 F CA -0.545 56.933 58.000 -0.870 0.000 1.250 345 F CB 0.467 38.464 39.000 -1.671 0.000 1.579 345 F HN 0.441 nan 8.300 nan 0.000 0.589 346 D N 2.305 122.628 120.400 -0.128 0.000 2.551 346 D HA 0.101 4.738 4.640 -0.006 0.000 0.223 346 D C 1.471 177.828 176.300 0.095 0.000 1.144 346 D CA 0.121 54.118 54.000 -0.004 0.000 1.025 346 D CB 0.250 41.057 40.800 0.012 0.000 1.085 346 D HN 0.382 nan 8.370 nan 0.000 0.506 347 R N 1.597 122.195 120.500 0.164 0.000 2.091 347 R HA -0.135 4.201 4.340 -0.006 0.000 0.238 347 R C 2.179 178.618 176.300 0.232 0.000 1.136 347 R CA 1.496 57.777 56.100 0.302 0.000 0.959 347 R CB -0.164 30.355 30.300 0.364 0.000 0.856 347 R HN 0.383 nan 8.270 nan 0.000 0.437 348 A N 1.204 124.128 122.820 0.173 0.000 1.948 348 A HA -0.194 4.123 4.320 -0.006 0.000 0.220 348 A C 1.674 179.307 177.584 0.081 0.000 1.177 348 A CA 1.539 53.650 52.037 0.123 0.000 0.636 348 A CB -0.265 18.791 19.000 0.093 0.000 0.815 348 A HN 0.263 nan 8.150 nan 0.000 0.449 349 R N -1.622 118.912 120.500 0.056 0.000 2.586 349 R HA 0.221 4.558 4.340 -0.006 0.000 0.336 349 R C -0.098 176.230 176.300 0.046 0.000 1.060 349 R CA 0.111 56.221 56.100 0.016 0.000 1.079 349 R CB 0.103 30.365 30.300 -0.064 0.000 1.317 349 R HN 0.489 nan 8.270 nan 0.000 0.568 350 K N 2.228 122.694 120.400 0.110 0.000 3.490 350 K HA -0.253 4.063 4.320 -0.006 0.000 0.273 350 K C -1.060 175.624 176.600 0.141 0.000 0.916 350 K CA 0.901 57.275 56.287 0.145 0.000 0.718 350 K CB -0.618 31.939 32.500 0.096 0.000 1.477 350 K HN 0.511 nan 8.250 nan 0.000 0.452 351 R N 0.051 120.641 120.500 0.150 0.000 2.712 351 R HA 0.597 4.933 4.340 -0.006 0.000 0.272 351 R C -1.035 175.347 176.300 0.137 0.000 1.032 351 R CA -1.188 55.008 56.100 0.161 0.000 0.874 351 R CB 1.058 31.435 30.300 0.128 0.000 1.256 351 R HN 0.075 nan 8.270 nan 0.000 0.468 352 I N 0.971 121.618 120.570 0.130 0.000 2.498 352 I HA 0.486 4.653 4.170 -0.006 0.000 0.290 352 I C -0.097 175.916 176.117 -0.174 0.000 1.032 352 I CA -0.969 60.235 61.300 -0.160 0.000 1.073 352 I CB 2.331 40.172 38.000 -0.266 0.000 1.251 352 I HN 0.886 nan 8.210 nan 0.000 0.426 353 G N 5.185 113.627 108.800 -0.598 0.000 2.400 353 G HA2 0.727 4.684 3.960 -0.006 0.000 0.333 353 G HA3 0.727 4.684 3.960 -0.006 0.000 0.333 353 G C -1.381 172.962 174.900 -0.927 0.000 1.143 353 G CA -0.234 44.276 45.100 -0.984 0.000 0.914 353 G HN 0.322 nan 8.290 nan 0.000 0.480 354 F N 0.426 120.011 119.950 -0.608 0.000 2.540 354 F HA 0.753 5.277 4.527 -0.005 0.000 0.317 354 F C 0.425 176.057 175.800 -0.279 0.000 1.104 354 F CA -0.571 57.192 58.000 -0.395 0.000 0.913 354 F CB 2.749 41.563 39.000 -0.310 0.000 1.170 354 F HN 0.713 nan 8.300 nan 0.000 0.450 355 A N 1.431 124.286 122.820 0.059 0.000 2.572 355 A HA 0.728 5.044 4.320 -0.006 0.000 0.295 355 A C -1.421 176.364 177.584 0.336 0.000 1.072 355 A CA -0.844 51.282 52.037 0.148 0.000 0.691 355 A CB 1.116 20.059 19.000 -0.096 0.000 1.291 355 A HN 0.460 nan 8.150 nan 0.000 0.404 356 V N 1.789 121.870 119.914 0.279 0.000 2.557 356 V HA 0.204 4.321 4.120 -0.006 0.000 0.301 356 V C 1.234 177.344 176.094 0.026 0.000 1.026 356 V CA 0.569 62.925 62.300 0.093 0.000 1.137 356 V CB 0.981 32.777 31.823 -0.044 0.000 0.917 356 V HN 0.935 nan 8.190 nan 0.000 0.484 357 S N 3.955 119.627 115.700 -0.046 0.000 2.592 357 S HA 0.443 4.909 4.470 -0.006 0.000 0.271 357 S C 1.312 175.831 174.600 -0.135 0.000 1.326 357 S CA -0.028 58.162 58.200 -0.016 0.000 1.024 357 S CB 1.428 64.638 63.200 0.017 0.000 0.921 357 S HN 0.940 nan 8.310 nan 0.000 0.527 358 A N 2.043 124.804 122.820 -0.099 0.000 1.930 358 A HA -0.041 4.276 4.320 -0.006 0.000 0.217 358 A C 1.807 179.405 177.584 0.022 0.000 1.175 358 A CA 1.334 53.310 52.037 -0.102 0.000 0.627 358 A CB -1.222 17.717 19.000 -0.101 0.000 0.815 358 A HN 1.229 nan 8.150 nan 0.000 0.443 359 c N 1.146 119.766 118.600 0.033 0.000 2.882 359 c HA 0.478 5.044 4.570 -0.006 0.000 0.492 359 c C 0.442 174.593 174.090 0.101 0.000 1.279 359 c CA -0.810 55.560 56.329 0.069 0.000 1.551 359 c CB -2.573 39.955 42.510 0.031 0.000 2.037 359 c HN 0.563 nan 8.230 nan 0.000 0.625 360 H N -0.392 118.618 119.070 -0.100 0.000 2.604 360 H HA 0.593 5.146 4.556 -0.006 0.000 0.306 360 H C -0.605 174.678 175.328 -0.076 0.000 1.075 360 H CA -1.069 54.900 56.048 -0.132 0.000 1.357 360 H CB 0.500 30.141 29.762 -0.202 0.000 1.426 360 H HN 0.255 nan 8.280 nan 0.000 0.470 361 V N 6.380 126.189 119.914 -0.174 0.000 2.583 361 V HA 0.179 4.295 4.120 -0.006 0.000 0.287 361 V C 0.490 176.447 176.094 -0.228 0.000 1.051 361 V CA -0.206 61.981 62.300 -0.187 0.000 1.010 361 V CB 0.340 32.081 31.823 -0.136 0.000 0.988 361 V HN 1.046 nan 8.190 nan 0.000 0.478 362 H N 1.834 120.648 119.070 -0.427 0.000 2.894 362 H HA 0.552 5.105 4.556 -0.006 0.000 0.367 362 H C -1.068 174.091 175.328 -0.281 0.000 1.144 362 H CA -1.605 54.222 56.048 -0.368 0.000 1.180 362 H CB 1.561 31.079 29.762 -0.406 0.000 1.758 362 H HN 0.722 nan 8.280 nan 0.000 0.541 363 D N 0.524 120.731 120.400 -0.321 0.000 2.383 363 D HA 0.047 4.683 4.640 -0.006 0.000 0.248 363 D C 0.736 176.828 176.300 -0.346 0.000 1.170 363 D CA -0.583 53.227 54.000 -0.316 0.000 0.977 363 D CB 0.947 41.654 40.800 -0.155 0.000 1.120 363 D HN 0.735 nan 8.370 nan 0.000 0.481 364 E N -0.792 119.120 120.200 -0.480 0.000 2.365 364 E HA 0.091 4.437 4.350 -0.006 0.000 0.188 364 E C -0.072 176.062 176.600 -0.776 0.000 1.102 364 E CA 0.069 56.084 56.400 -0.642 0.000 0.927 364 E CB -0.527 28.714 29.700 -0.765 0.000 1.073 364 E HN 0.553 nan 8.360 nan 0.000 0.467 365 F N 0.009 119.950 119.950 -0.015 0.000 2.334 365 F HA 0.346 4.870 4.527 -0.004 0.000 0.269 365 F C 1.310 177.126 175.800 0.027 0.000 0.879 365 F CA -0.698 57.309 58.000 0.012 0.000 1.102 365 F CB 0.518 39.526 39.000 0.014 0.000 1.032 365 F HN -0.221 nan 8.300 nan 0.000 0.782 366 R N -0.145 120.481 120.500 0.210 0.000 2.797 366 R HA 0.687 5.023 4.340 -0.006 0.000 0.251 366 R C -0.864 175.490 176.300 0.089 0.000 1.107 366 R CA -0.503 55.676 56.100 0.132 0.000 1.084 366 R CB 1.832 32.201 30.300 0.115 0.000 1.205 366 R HN -0.093 nan 8.270 nan 0.000 0.515 367 T N -0.518 114.082 114.554 0.077 0.000 3.012 367 T HA 0.462 4.809 4.350 -0.006 0.000 0.330 367 T C -1.299 173.430 174.700 0.049 0.000 1.321 367 T CA -0.507 61.633 62.100 0.067 0.000 1.067 367 T CB 1.298 70.221 68.868 0.092 0.000 1.235 367 T HN 0.697 nan 8.240 nan 0.000 0.479 368 A N 2.511 125.338 122.820 0.012 0.000 2.520 368 A HA 0.702 5.019 4.320 -0.006 0.000 0.235 368 A C 0.595 178.188 177.584 0.014 0.000 1.065 368 A CA 0.398 52.416 52.037 -0.031 0.000 0.764 368 A CB -0.373 18.478 19.000 -0.249 0.000 1.002 368 A HN 1.610 nan 8.150 nan 0.000 0.502 369 A N 1.151 124.049 122.820 0.129 0.000 2.606 369 A HA 0.655 4.971 4.320 -0.006 0.000 0.293 369 A C -1.162 176.592 177.584 0.284 0.000 1.082 369 A CA -0.432 51.702 52.037 0.162 0.000 0.685 369 A CB 1.403 20.460 19.000 0.095 0.000 1.284 369 A HN 1.374 nan 8.150 nan 0.000 0.408 370 V N 1.697 121.738 119.914 0.210 0.000 2.376 370 V HA 0.483 4.600 4.120 -0.006 0.000 0.287 370 V C -0.472 175.584 176.094 -0.064 0.000 1.015 370 V CA -0.296 62.056 62.300 0.088 0.000 0.834 370 V CB 1.061 32.985 31.823 0.167 0.000 1.001 370 V HN 0.894 nan 8.190 nan 0.000 0.428 371 E N 2.710 122.797 120.200 -0.189 0.000 2.266 371 E HA 0.828 5.174 4.350 -0.006 0.000 0.268 371 E C 0.016 176.379 176.600 -0.395 0.000 0.879 371 E CA -0.616 55.677 56.400 -0.178 0.000 0.762 371 E CB 2.885 32.618 29.700 0.055 0.000 1.199 371 E HN 0.841 nan 8.360 nan 0.000 0.422 372 G N 1.967 110.373 108.800 -0.656 0.000 2.550 372 G HA2 0.465 4.422 3.960 -0.006 0.000 0.293 372 G HA3 0.465 4.422 3.960 -0.006 0.000 0.293 372 G C -2.899 171.816 174.900 -0.308 0.000 1.402 372 G CA -0.814 43.810 45.100 -0.793 0.000 0.784 372 G HN 0.362 nan 8.290 nan 0.000 0.482 373 P HA 0.705 nan 4.420 nan 0.000 0.279 373 P C -1.486 175.635 177.300 -0.299 0.000 1.252 373 P CA -0.379 62.699 63.100 -0.037 0.000 0.811 373 P CB 1.312 33.135 31.700 0.204 0.000 1.035 374 F N -0.841 119.131 119.950 0.037 0.000 2.577 374 F HA 0.324 4.848 4.527 -0.006 0.000 0.318 374 F C 0.138 175.978 175.800 0.066 0.000 1.065 374 F CA -0.985 57.053 58.000 0.063 0.000 0.929 374 F CB 1.780 40.849 39.000 0.115 0.000 1.237 374 F HN 0.009 nan 8.300 nan 0.000 0.468 375 V N 0.567 120.615 119.914 0.223 0.000 2.461 375 V HA 0.757 4.874 4.120 -0.006 0.000 0.275 375 V C -0.284 175.880 176.094 0.117 0.000 1.047 375 V CA -0.304 62.079 62.300 0.139 0.000 0.955 375 V CB 0.403 32.280 31.823 0.089 0.000 0.988 375 V HN 0.866 nan 8.190 nan 0.000 0.471 376 T N 3.402 118.007 114.554 0.086 0.000 2.762 376 T HA 0.595 4.942 4.350 -0.006 0.000 0.301 376 T C -0.311 174.408 174.700 0.032 0.000 1.299 376 T CA -0.897 61.226 62.100 0.038 0.000 1.005 376 T CB 1.365 70.248 68.868 0.025 0.000 1.377 376 T HN 0.460 nan 8.240 nan 0.000 0.504 377 L N 1.865 123.096 121.223 0.013 0.000 2.474 377 L HA 0.362 4.698 4.340 -0.006 0.000 0.259 377 L C 0.789 177.677 176.870 0.031 0.000 1.232 377 L CA -0.445 54.407 54.840 0.020 0.000 0.821 377 L CB 0.203 42.272 42.059 0.015 0.000 1.108 377 L HN 0.796 nan 8.230 nan 0.000 0.495 378 D N -0.029 120.391 120.400 0.034 0.000 2.588 378 D HA 0.211 4.848 4.640 -0.006 0.000 0.268 378 D C 0.701 177.027 176.300 0.043 0.000 1.176 378 D CA -0.612 53.412 54.000 0.041 0.000 1.080 378 D CB 0.957 41.781 40.800 0.040 0.000 1.186 378 D HN 0.435 nan 8.370 nan 0.000 0.619 379 M N -0.574 119.054 119.600 0.047 0.000 2.319 379 M HA -0.063 4.414 4.480 -0.006 0.000 0.265 379 M C 1.813 178.139 176.300 0.043 0.000 1.068 379 M CA 0.966 56.298 55.300 0.053 0.000 1.118 379 M CB -0.341 32.293 32.600 0.057 0.000 1.395 379 M HN 0.519 nan 8.290 nan 0.000 0.435 380 E N 0.755 120.974 120.200 0.032 0.000 2.510 380 E HA -0.188 4.159 4.350 -0.006 0.000 0.202 380 E C 0.323 176.935 176.600 0.020 0.000 1.072 380 E CA 0.720 57.132 56.400 0.021 0.000 0.883 380 E CB 0.170 29.879 29.700 0.016 0.000 0.818 380 E HN 0.488 nan 8.360 nan 0.000 0.548 381 D N -1.845 118.572 120.400 0.029 0.000 2.449 381 D HA 0.081 4.717 4.640 -0.006 0.000 0.255 381 D C 0.916 177.240 176.300 0.039 0.000 1.121 381 D CA -0.002 54.014 54.000 0.026 0.000 0.830 381 D CB 0.332 41.144 40.800 0.020 0.000 1.280 381 D HN 0.214 nan 8.370 nan 0.000 0.522 382 c N 0.611 119.245 118.600 0.057 0.000 2.735 382 c HA 0.365 4.931 4.570 -0.006 0.000 0.444 382 c C 1.554 175.713 174.090 0.115 0.000 1.331 382 c CA -0.116 56.263 56.329 0.083 0.000 2.225 382 c CB 0.072 42.636 42.510 0.090 0.000 2.917 382 c HN 0.203 nan 8.230 nan 0.000 0.567 383 G N -0.161 108.702 108.800 0.105 0.000 2.559 383 G HA2 0.286 4.242 3.960 -0.006 0.000 0.235 383 G HA3 0.286 4.242 3.960 -0.006 0.000 0.235 383 G C -0.923 174.079 174.900 0.170 0.000 1.266 383 G CA 0.311 45.493 45.100 0.135 0.000 0.847 383 G HN 0.447 nan 8.290 nan 0.000 0.583 384 Y N 1.705 122.052 120.300 0.079 0.000 2.352 384 Y HA 0.491 5.038 4.550 -0.006 0.000 0.326 384 Y C 0.251 176.181 175.900 0.050 0.000 1.166 384 Y CA -0.841 57.306 58.100 0.077 0.000 1.182 384 Y CB 1.125 39.635 38.460 0.084 0.000 1.216 384 Y HN 0.542 nan 8.280 nan 0.000 0.474 385 N N 0.000 118.235 118.700 -0.776 0.000 1.763 385 N HA 0.000 4.737 4.740 -0.006 0.000 0.220 385 N CA 0.000 52.709 53.050 -0.569 0.000 0.885 385 N CB 0.000 38.331 38.487 -0.259 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667