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 3k5c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE 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 0.000 176.663 176.600 0.106 0.000 1.382 1 E CA 0.000 56.453 56.400 0.088 0.000 0.976 1 E CB 0.000 29.756 29.700 0.094 0.000 0.812 2 M N 1.170 120.823 119.600 0.089 0.000 2.382 2 M HA 0.173 4.659 4.480 0.011 0.000 0.247 2 M C 0.457 176.793 176.300 0.060 0.000 1.104 2 M CA 0.208 55.565 55.300 0.095 0.000 1.030 2 M CB 1.276 33.941 32.600 0.108 0.000 1.424 2 M HN -0.193 nan 8.290 nan 0.000 0.486 3 V N 2.704 122.642 119.914 0.040 0.000 2.673 3 V HA -0.087 4.040 4.120 0.011 0.000 0.303 3 V C 0.279 176.364 176.094 -0.016 0.000 1.046 3 V CA 0.602 62.910 62.300 0.013 0.000 1.126 3 V CB 0.239 32.063 31.823 0.001 0.000 0.934 3 V HN 0.534 nan 8.190 nan 0.000 0.487 4 D N 2.872 123.259 120.400 -0.020 0.000 2.870 4 D HA -0.168 4.478 4.640 0.011 0.000 0.228 4 D C 0.878 177.136 176.300 -0.070 0.000 1.147 4 D CA 1.236 55.211 54.000 -0.041 0.000 0.757 4 D CB -0.985 39.784 40.800 -0.052 0.000 1.091 4 D HN 0.937 nan 8.370 nan 0.000 0.429 5 N N 0.046 118.722 118.700 -0.041 0.000 2.322 5 N HA -0.011 4.735 4.740 0.011 0.000 0.194 5 N C 0.326 175.825 175.510 -0.017 0.000 1.126 5 N CA 0.142 53.168 53.050 -0.039 0.000 0.845 5 N CB 0.175 38.693 38.487 0.053 0.000 0.976 5 N HN 0.344 nan 8.380 nan 0.000 0.475 6 L N 0.347 121.550 121.223 -0.034 0.000 2.334 6 L HA 0.574 4.920 4.340 0.011 0.000 0.276 6 L C 0.215 177.011 176.870 -0.124 0.000 1.014 6 L CA -0.858 53.947 54.840 -0.057 0.000 0.815 6 L CB 1.588 43.655 42.059 0.013 0.000 1.268 6 L HN -0.062 nan 8.230 nan 0.000 0.428 7 R N 1.063 121.331 120.500 -0.386 0.000 2.869 7 R HA 0.895 5.241 4.340 0.011 0.000 0.263 7 R C -0.566 175.299 176.300 -0.725 0.000 1.066 7 R CA -0.942 54.872 56.100 -0.476 0.000 0.960 7 R CB 2.072 32.103 30.300 -0.448 0.000 1.221 7 R HN 0.822 nan 8.270 nan 0.000 0.474 8 G N 0.283 108.836 108.800 -0.413 0.000 2.368 8 G HA2 0.256 4.222 3.960 0.011 0.000 0.293 8 G HA3 0.256 4.222 3.960 0.011 0.000 0.293 8 G C -1.600 173.250 174.900 -0.083 0.000 1.467 8 G CA -0.813 44.155 45.100 -0.219 0.000 0.804 8 G HN 0.201 nan 8.290 nan 0.000 0.535 9 K N 0.400 120.807 120.400 0.012 0.000 2.118 9 K HA 0.559 4.886 4.320 0.011 0.000 0.267 9 K C 0.477 177.029 176.600 -0.081 0.000 0.991 9 K CA -0.418 55.856 56.287 -0.021 0.000 0.916 9 K CB 1.724 34.231 32.500 0.013 0.000 1.041 9 K HN 0.439 nan 8.250 nan 0.000 0.455 10 S N 0.790 116.449 115.700 -0.069 0.000 2.546 10 S HA 0.122 4.598 4.470 0.011 0.000 0.290 10 S C 1.158 175.737 174.600 -0.035 0.000 1.290 10 S CA 1.204 59.367 58.200 -0.062 0.000 1.069 10 S CB -0.310 62.877 63.200 -0.021 0.000 0.846 10 S HN 0.851 nan 8.310 nan 0.000 0.495 11 G N 4.008 112.791 108.800 -0.029 0.000 2.168 11 G HA2 -0.258 3.709 3.960 0.011 0.000 0.263 11 G HA3 -0.258 3.709 3.960 0.011 0.000 0.263 11 G C 0.435 175.347 174.900 0.020 0.000 0.977 11 G CA 0.811 45.914 45.100 0.006 0.000 0.659 11 G HN 0.752 nan 8.290 nan 0.000 0.533 12 Q N -0.529 119.282 119.800 0.019 0.000 2.189 12 Q HA 0.458 4.805 4.340 0.011 0.000 0.223 12 Q C 1.001 177.145 176.000 0.239 0.000 0.828 12 Q CA 0.253 56.120 55.803 0.108 0.000 0.967 12 Q CB 1.539 30.320 28.738 0.071 0.000 1.139 12 Q HN 1.654 nan 8.270 nan 0.000 0.497 13 G N 0.887 109.725 108.800 0.064 0.000 2.650 13 G HA2 -0.211 3.755 3.960 0.011 0.000 0.686 13 G HA3 -0.211 3.755 3.960 0.011 0.000 0.686 13 G C -1.307 173.549 174.900 -0.073 0.000 1.205 13 G CA -1.008 44.110 45.100 0.030 0.000 0.781 13 G HN 0.128 nan 8.290 nan 0.000 0.648 14 Y N 0.482 120.767 120.300 -0.026 0.000 2.308 14 Y HA 0.623 5.179 4.550 0.010 0.000 0.329 14 Y C 0.864 176.718 175.900 -0.077 0.000 1.111 14 Y CA 0.088 58.137 58.100 -0.085 0.000 1.179 14 Y CB 1.276 39.679 38.460 -0.095 0.000 1.201 14 Y HN 0.761 nan 8.280 nan 0.000 0.483 15 Y N 0.353 120.707 120.300 0.089 0.000 2.536 15 Y HA 0.806 5.362 4.550 0.010 0.000 0.347 15 Y C -1.541 174.396 175.900 0.063 0.000 1.000 15 Y CA -1.794 56.324 58.100 0.030 0.000 1.051 15 Y CB 0.893 39.406 38.460 0.088 0.000 1.259 15 Y HN 0.414 nan 8.280 nan 0.000 0.468 16 V N 1.833 121.882 119.914 0.225 0.000 2.769 16 V HA 0.413 4.539 4.120 0.011 0.000 0.312 16 V C -0.708 175.515 176.094 0.216 0.000 1.061 16 V CA -0.851 61.543 62.300 0.157 0.000 0.931 16 V CB 1.776 33.629 31.823 0.050 0.000 1.010 16 V HN 0.996 nan 8.190 nan 0.000 0.433 17 E N 5.216 125.542 120.200 0.211 0.000 2.338 17 E HA 0.481 4.837 4.350 0.011 0.000 0.272 17 E C -0.847 175.804 176.600 0.085 0.000 1.029 17 E CA -0.250 56.255 56.400 0.174 0.000 0.872 17 E CB 0.887 30.708 29.700 0.202 0.000 1.015 17 E HN 0.693 nan 8.360 nan 0.000 0.417 18 M N 2.029 121.664 119.600 0.059 0.000 2.631 18 M HA 0.324 4.811 4.480 0.011 0.000 0.288 18 M C -0.688 175.628 176.300 0.026 0.000 1.260 18 M CA -0.973 54.335 55.300 0.014 0.000 0.842 18 M CB 2.484 35.071 32.600 -0.021 0.000 1.743 18 M HN 0.546 nan 8.290 nan 0.000 0.461 19 T N -0.339 114.225 114.554 0.017 0.000 2.863 19 T HA 0.807 5.164 4.350 0.011 0.000 0.285 19 T C -0.642 174.078 174.700 0.033 0.000 1.009 19 T CA -0.799 61.316 62.100 0.025 0.000 0.989 19 T CB 1.504 70.384 68.868 0.021 0.000 1.004 19 T HN 0.669 nan 8.240 nan 0.000 0.455 20 V N -0.838 119.087 119.914 0.019 0.000 2.735 20 V HA 0.993 5.119 4.120 0.011 0.000 0.310 20 V C 0.436 176.575 176.094 0.076 0.000 1.061 20 V CA 0.105 62.404 62.300 -0.001 0.000 0.913 20 V CB 0.573 32.258 31.823 -0.231 0.000 1.005 20 V HN 1.983 nan 8.190 nan 0.000 0.428 21 G N 3.073 111.950 108.800 0.128 0.000 2.746 21 G HA2 0.117 4.083 3.960 0.011 0.000 0.685 21 G HA3 0.117 4.083 3.960 0.011 0.000 0.685 21 G C -0.451 174.524 174.900 0.126 0.000 1.350 21 G CA -0.322 44.893 45.100 0.192 0.000 0.837 21 G HN 1.742 nan 8.290 nan 0.000 0.564 22 S N 2.607 118.378 115.700 0.119 0.000 2.659 22 S HA 0.725 5.201 4.470 0.011 0.000 0.312 22 S C -2.142 172.499 174.600 0.067 0.000 1.114 22 S CA -0.722 57.525 58.200 0.079 0.000 1.063 22 S CB 2.617 65.859 63.200 0.070 0.000 0.996 22 S HN 0.797 nan 8.310 nan 0.000 0.478 23 P HA 0.312 nan 4.420 nan 0.000 0.274 23 P C -2.931 174.399 177.300 0.051 0.000 1.246 23 P CA -1.815 61.310 63.100 0.042 0.000 0.795 23 P CB -0.786 30.930 31.700 0.026 0.000 1.006 24 P HA 0.093 nan 4.420 nan 0.000 0.263 24 P C -0.494 176.831 177.300 0.042 0.000 1.195 24 P CA 0.656 63.782 63.100 0.044 0.000 0.762 24 P CB 0.075 31.792 31.700 0.028 0.000 0.799 25 Q N 1.603 121.438 119.800 0.057 0.000 2.290 25 Q HA 0.343 4.689 4.340 0.011 0.000 0.259 25 Q C -0.250 175.771 176.000 0.035 0.000 0.941 25 Q CA -0.467 55.366 55.803 0.050 0.000 0.912 25 Q CB 1.135 29.931 28.738 0.096 0.000 1.244 25 Q HN 0.334 nan 8.270 nan 0.000 0.441 26 T N 3.837 118.405 114.554 0.023 0.000 2.771 26 T HA 0.531 4.887 4.350 0.011 0.000 0.291 26 T C -0.304 174.412 174.700 0.028 0.000 0.954 26 T CA -0.269 61.847 62.100 0.026 0.000 1.045 26 T CB 0.257 69.140 68.868 0.024 0.000 0.917 26 T HN 0.323 nan 8.240 nan 0.000 0.484 27 L N 3.245 124.492 121.223 0.040 0.000 2.434 27 L HA 0.506 4.853 4.340 0.011 0.000 0.260 27 L C -0.418 176.493 176.870 0.068 0.000 0.983 27 L CA -1.294 53.573 54.840 0.045 0.000 0.820 27 L CB 2.070 44.155 42.059 0.043 0.000 1.361 27 L HN 0.423 nan 8.230 nan 0.000 0.410 28 N N 2.755 121.484 118.700 0.048 0.000 2.434 28 N HA 0.485 5.231 4.740 0.011 0.000 0.272 28 N C -0.965 174.627 175.510 0.138 0.000 1.040 28 N CA -0.290 52.798 53.050 0.062 0.000 0.956 28 N CB 1.681 40.009 38.487 -0.265 0.000 1.108 28 N HN 0.306 nan 8.380 nan 0.000 0.481 29 I N 2.707 123.384 120.570 0.179 0.000 2.418 29 I HA 0.219 4.395 4.170 0.011 0.000 0.287 29 I C 0.118 176.249 176.117 0.024 0.000 1.008 29 I CA -0.942 60.432 61.300 0.122 0.000 1.104 29 I CB 1.318 39.393 38.000 0.125 0.000 1.264 29 I HN 0.296 nan 8.210 nan 0.000 0.438 30 L N 7.747 128.824 121.223 -0.243 0.000 2.499 30 L HA 0.112 4.458 4.340 0.011 0.000 0.273 30 L C -0.198 176.525 176.870 -0.244 0.000 1.195 30 L CA 0.488 55.038 54.840 -0.483 0.000 0.882 30 L CB 0.660 41.995 42.059 -1.207 0.000 1.133 30 L HN 0.340 nan 8.230 nan 0.000 0.483 31 V N 5.106 124.924 119.914 -0.160 0.000 2.368 31 V HA 0.265 4.391 4.120 0.011 0.000 0.266 31 V C -0.422 175.590 176.094 -0.137 0.000 1.045 31 V CA -0.291 61.923 62.300 -0.143 0.000 0.899 31 V CB 0.946 32.701 31.823 -0.113 0.000 1.006 31 V HN 0.803 nan 8.190 nan 0.000 0.470 32 D N 3.150 123.472 120.400 -0.130 0.000 2.421 32 D HA 0.227 4.873 4.640 0.011 0.000 0.254 32 D C 1.050 177.330 176.300 -0.033 0.000 1.238 32 D CA -0.192 53.768 54.000 -0.067 0.000 0.919 32 D CB 1.768 42.545 40.800 -0.038 0.000 1.152 32 D HN 0.562 nan 8.370 nan 0.000 0.552 33 T N -0.109 114.425 114.554 -0.032 0.000 3.160 33 T HA 0.149 4.506 4.350 0.011 0.000 0.257 33 T C 1.463 176.300 174.700 0.229 0.000 1.147 33 T CA 0.301 62.432 62.100 0.052 0.000 1.064 33 T CB 0.173 68.954 68.868 -0.146 0.000 0.949 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.782 109.688 108.800 0.177 0.000 3.337 34 G HA2 0.461 4.427 3.960 0.011 0.000 0.246 34 G HA3 0.461 4.427 3.960 0.011 0.000 0.246 34 G C 0.256 175.308 174.900 0.253 0.000 1.131 34 G CA 0.102 45.348 45.100 0.242 0.000 0.773 34 G HN 0.783 nan 8.290 nan 0.000 0.544 35 S N -2.103 113.705 115.700 0.180 0.000 2.688 35 S HA 0.643 5.120 4.470 0.011 0.000 0.275 35 S C -0.083 174.572 174.600 0.092 0.000 1.175 35 S CA -0.174 58.118 58.200 0.153 0.000 0.818 35 S CB 1.652 65.048 63.200 0.328 0.000 1.157 35 S HN -0.046 nan 8.310 nan 0.000 0.482 36 S N 0.045 115.795 115.700 0.083 0.000 2.893 36 S HA 0.384 4.860 4.470 0.011 0.000 0.258 36 S C -0.585 174.098 174.600 0.139 0.000 1.034 36 S CA -0.426 57.817 58.200 0.073 0.000 1.167 36 S CB -0.294 62.914 63.200 0.015 0.000 1.137 36 S HN 0.674 nan 8.310 nan 0.000 0.650 37 N N 1.276 120.098 118.700 0.204 0.000 2.430 37 N HA 0.456 5.203 4.740 0.011 0.000 0.292 37 N C -1.253 174.467 175.510 0.350 0.000 1.051 37 N CA -0.389 52.829 53.050 0.280 0.000 0.917 37 N CB 0.951 39.646 38.487 0.347 0.000 1.164 37 N HN 0.270 nan 8.380 nan 0.000 0.484 38 F N 2.216 122.249 119.950 0.139 0.000 2.404 38 F HA 0.636 5.169 4.527 0.010 0.000 0.358 38 F C -0.293 175.518 175.800 0.018 0.000 1.120 38 F CA -0.593 57.443 58.000 0.061 0.000 1.144 38 F CB 0.349 39.382 39.000 0.055 0.000 1.133 38 F HN 0.448 nan 8.300 nan 0.000 0.495 39 A N 5.796 128.397 122.820 -0.366 0.000 2.486 39 A HA 0.732 5.058 4.320 0.011 0.000 0.300 39 A C -1.492 175.756 177.584 -0.559 0.000 1.048 39 A CA -0.532 51.145 52.037 -0.600 0.000 0.696 39 A CB 1.659 20.115 19.000 -0.908 0.000 1.278 39 A HN 0.976 nan 8.150 nan 0.000 0.405 40 V N -0.442 119.184 119.914 -0.479 0.000 2.876 40 V HA 0.914 5.040 4.120 0.011 0.000 0.312 40 V C 0.440 176.530 176.094 -0.007 0.000 1.085 40 V CA -0.269 61.916 62.300 -0.193 0.000 0.945 40 V CB 1.211 32.882 31.823 -0.255 0.000 1.017 40 V HN 1.842 nan 8.190 nan 0.000 0.428 41 G N 1.876 110.792 108.800 0.194 0.000 2.224 41 G HA2 0.473 4.439 3.960 0.011 0.000 0.239 41 G HA3 0.473 4.439 3.960 0.011 0.000 0.239 41 G C 0.586 175.565 174.900 0.131 0.000 1.240 41 G CA 0.296 45.482 45.100 0.143 0.000 0.896 41 G HN 2.032 nan 8.290 nan 0.000 0.496 42 A N 1.470 124.312 122.820 0.036 0.000 2.635 42 A HA 0.784 5.110 4.320 0.011 0.000 0.279 42 A C 0.733 178.189 177.584 -0.214 0.000 1.122 42 A CA 0.884 52.955 52.037 0.057 0.000 0.965 42 A CB 0.209 19.232 19.000 0.037 0.000 1.221 42 A HN 1.919 nan 8.150 nan 0.000 0.566 43 A N 0.021 122.516 122.820 -0.542 0.000 2.587 43 A HA 0.777 5.103 4.320 0.011 0.000 0.293 43 A C -3.296 173.682 177.584 -1.009 0.000 1.087 43 A CA -1.513 50.049 52.037 -0.792 0.000 0.692 43 A CB 0.572 19.384 19.000 -0.314 0.000 1.291 43 A HN 0.003 nan 8.150 nan 0.000 0.407 44 P HA 0.269 nan 4.420 nan 0.000 0.267 44 P C -0.789 176.388 177.300 -0.205 0.000 1.200 44 P CA 0.586 63.430 63.100 -0.426 0.000 0.772 44 P CB 0.230 31.820 31.700 -0.184 0.000 0.855 45 H N 2.386 121.307 119.070 -0.247 0.000 3.046 45 H HA 0.204 4.766 4.556 0.010 0.000 0.363 45 H C -2.185 173.009 175.328 -0.222 0.000 1.203 45 H CA -1.756 54.146 56.048 -0.243 0.000 1.169 45 H CB 2.028 31.604 29.762 -0.310 0.000 1.851 45 H HN 0.132 nan 8.280 nan 0.000 0.546 46 P HA -0.052 nan 4.420 nan 0.000 0.219 46 P C 0.904 178.217 177.300 0.022 0.000 1.146 46 P CA 1.353 64.251 63.100 -0.337 0.000 0.808 46 P CB 0.010 31.349 31.700 -0.600 0.000 0.779 47 F N -2.101 117.926 119.950 0.129 0.000 2.727 47 F HA 0.187 4.720 4.527 0.010 0.000 0.302 47 F C 0.931 176.522 175.800 -0.349 0.000 1.097 47 F CA -0.623 57.335 58.000 -0.070 0.000 1.330 47 F CB 0.306 39.312 39.000 0.010 0.000 1.084 47 F HN -0.228 nan 8.300 nan 0.000 0.578 48 L N 0.053 121.192 121.223 -0.140 0.000 2.289 48 L HA 0.247 4.593 4.340 0.011 0.000 0.285 48 L C 0.630 177.384 176.870 -0.193 0.000 1.049 48 L CA -0.343 54.317 54.840 -0.301 0.000 0.804 48 L CB 1.304 43.173 42.059 -0.316 0.000 1.195 48 L HN 0.151 nan 8.230 nan 0.000 0.428 49 H N 2.090 121.132 119.070 -0.047 0.000 2.525 49 H HA 0.119 4.681 4.556 0.011 0.000 0.275 49 H C 0.119 175.433 175.328 -0.024 0.000 0.984 49 H CA 0.072 56.104 56.048 -0.028 0.000 1.264 49 H CB 0.429 30.162 29.762 -0.049 0.000 1.432 49 H HN 0.495 nan 8.280 nan 0.000 0.549 50 R N -0.453 120.089 120.500 0.071 0.000 2.752 50 R HA 0.410 4.756 4.340 0.011 0.000 0.271 50 R C -1.841 174.492 176.300 0.054 0.000 1.026 50 R CA -1.088 55.005 56.100 -0.011 0.000 0.901 50 R CB 1.621 31.898 30.300 -0.039 0.000 1.243 50 R HN 0.096 nan 8.270 nan 0.000 0.463 51 Y N -2.406 117.878 120.300 -0.027 0.000 2.725 51 Y HA 0.466 5.023 4.550 0.011 0.000 0.333 51 Y C -1.735 174.201 175.900 0.060 0.000 1.242 51 Y CA -1.706 56.385 58.100 -0.015 0.000 1.059 51 Y CB 0.559 38.983 38.460 -0.060 0.000 1.306 51 Y HN 0.598 nan 8.280 nan 0.000 0.454 52 Y N 2.709 123.097 120.300 0.147 0.000 2.402 52 Y HA 0.380 4.936 4.550 0.010 0.000 0.333 52 Y C -0.597 175.352 175.900 0.082 0.000 1.076 52 Y CA -0.705 57.420 58.100 0.042 0.000 1.299 52 Y CB 0.887 39.349 38.460 0.003 0.000 1.197 52 Y HN 0.677 nan 8.280 nan 0.000 0.517 53 Q N 7.105 126.791 119.800 -0.189 0.000 2.456 53 Q HA 0.298 4.644 4.340 0.011 0.000 0.252 53 Q C 0.790 176.461 176.000 -0.549 0.000 1.042 53 Q CA -0.471 55.150 55.803 -0.302 0.000 0.766 53 Q CB 1.196 29.827 28.738 -0.179 0.000 1.196 53 Q HN 0.806 nan 8.270 nan 0.000 0.504 54 R N 1.023 121.012 120.500 -0.851 0.000 2.120 54 R HA -0.181 4.166 4.340 0.011 0.000 0.234 54 R C 2.119 178.098 176.300 -0.535 0.000 1.123 54 R CA 1.348 56.837 56.100 -1.018 0.000 0.975 54 R CB 0.144 29.551 30.300 -1.488 0.000 0.866 54 R HN 0.600 nan 8.270 nan 0.000 0.446 55 Q N 0.952 120.544 119.800 -0.346 0.000 2.291 55 Q HA -0.135 4.211 4.340 0.011 0.000 0.205 55 Q C 1.642 177.583 176.000 -0.099 0.000 0.970 55 Q CA 1.408 57.111 55.803 -0.167 0.000 0.876 55 Q CB -0.177 28.491 28.738 -0.117 0.000 0.935 55 Q HN 0.424 nan 8.270 nan 0.000 0.455 56 L N 1.063 122.218 121.223 -0.114 0.000 2.591 56 L HA 0.174 4.520 4.340 0.011 0.000 0.228 56 L C 0.985 177.849 176.870 -0.009 0.000 1.133 56 L CA -0.037 54.771 54.840 -0.054 0.000 0.880 56 L CB 0.236 42.260 42.059 -0.060 0.000 1.033 56 L HN 0.030 nan 8.230 nan 0.000 0.450 57 S N -0.703 114.998 115.700 0.002 0.000 2.433 57 S HA 0.194 4.670 4.470 0.011 0.000 0.310 57 S C 1.134 175.804 174.600 0.117 0.000 1.097 57 S CA -0.496 57.757 58.200 0.088 0.000 1.103 57 S CB 1.421 64.728 63.200 0.178 0.000 0.992 57 S HN 0.277 nan 8.310 nan 0.000 0.469 58 S N 2.848 118.607 115.700 0.098 0.000 2.489 58 S HA -0.059 4.418 4.470 0.011 0.000 0.228 58 S C 1.381 176.045 174.600 0.106 0.000 0.995 58 S CA 0.907 59.161 58.200 0.090 0.000 0.934 58 S CB -0.617 62.619 63.200 0.060 0.000 0.771 58 S HN 0.846 nan 8.310 nan 0.000 0.522 59 T N -2.229 112.404 114.554 0.131 0.000 3.086 59 T HA 0.218 4.574 4.350 0.011 0.000 0.250 59 T C 0.278 175.071 174.700 0.155 0.000 1.074 59 T CA -0.557 61.614 62.100 0.119 0.000 0.988 59 T CB -0.701 68.230 68.868 0.106 0.000 0.988 59 T HN 0.437 nan 8.240 nan 0.000 0.530 60 Y N 3.309 123.662 120.300 0.089 0.000 2.610 60 Y HA 0.373 4.929 4.550 0.010 0.000 0.332 60 Y C 0.121 176.065 175.900 0.073 0.000 1.201 60 Y CA -0.847 57.316 58.100 0.106 0.000 1.465 60 Y CB 0.409 38.923 38.460 0.090 0.000 1.283 60 Y HN 0.047 nan 8.280 nan 0.000 0.563 61 R N 4.704 124.750 120.500 -0.756 0.000 2.561 61 R HA 0.193 4.540 4.340 0.011 0.000 0.297 61 R C -1.497 174.239 176.300 -0.940 0.000 0.969 61 R CA -1.094 54.602 56.100 -0.674 0.000 0.879 61 R CB 1.369 31.510 30.300 -0.265 0.000 1.178 61 R HN 0.642 nan 8.270 nan 0.000 0.445 62 D N 2.957 122.971 120.400 -0.643 0.000 2.308 62 D HA 0.095 4.741 4.640 0.011 0.000 0.251 62 D C 0.620 176.850 176.300 -0.117 0.000 1.127 62 D CA -0.128 53.712 54.000 -0.266 0.000 0.876 62 D CB 1.301 42.100 40.800 -0.002 0.000 1.176 62 D HN 0.484 nan 8.370 nan 0.000 0.446 63 L N 3.448 124.647 121.223 -0.040 0.000 2.592 63 L HA 0.185 4.531 4.340 0.011 0.000 0.227 63 L C 0.834 177.715 176.870 0.019 0.000 1.127 63 L CA -0.088 54.747 54.840 -0.007 0.000 0.884 63 L CB -0.085 41.984 42.059 0.017 0.000 1.065 63 L HN 0.438 nan 8.230 nan 0.000 0.457 64 R N 0.928 121.448 120.500 0.034 0.000 3.333 64 R HA -0.195 4.151 4.340 0.011 0.000 0.256 64 R C -0.078 176.249 176.300 0.045 0.000 1.010 64 R CA 0.660 56.785 56.100 0.042 0.000 0.680 64 R CB -1.592 28.724 30.300 0.027 0.000 1.102 64 R HN 0.288 nan 8.270 nan 0.000 0.440 65 K N -0.210 120.225 120.400 0.059 0.000 2.546 65 K HA 0.491 4.817 4.320 0.011 0.000 0.264 65 K C -0.157 176.492 176.600 0.082 0.000 0.937 65 K CA -0.136 56.188 56.287 0.061 0.000 0.833 65 K CB 1.952 34.482 32.500 0.051 0.000 1.378 65 K HN 0.137 nan 8.250 nan 0.000 0.432 66 G N 0.901 109.751 108.800 0.083 0.000 2.522 66 G HA2 0.627 4.593 3.960 0.011 0.000 0.304 66 G HA3 0.627 4.593 3.960 0.011 0.000 0.304 66 G C -1.241 173.730 174.900 0.118 0.000 1.210 66 G CA -0.492 44.673 45.100 0.109 0.000 0.960 66 G HN 0.452 nan 8.290 nan 0.000 0.497 67 V N 0.145 120.155 119.914 0.160 0.000 3.098 67 V HA 0.699 4.825 4.120 0.011 0.000 0.294 67 V C -1.906 174.272 176.094 0.139 0.000 1.351 67 V CA -0.916 61.452 62.300 0.113 0.000 0.999 67 V CB 1.652 33.566 31.823 0.152 0.000 1.104 67 V HN 1.240 nan 8.190 nan 0.000 0.438 68 Y N 3.588 123.769 120.300 -0.199 0.000 2.588 68 Y HA 0.929 5.485 4.550 0.010 0.000 0.343 68 Y C -1.582 173.869 175.900 -0.747 0.000 1.065 68 Y CA -1.306 56.517 58.100 -0.462 0.000 1.038 68 Y CB 2.210 40.504 38.460 -0.277 0.000 1.297 68 Y HN 0.420 nan 8.280 nan 0.000 0.467 69 V N 3.300 122.543 119.914 -1.119 0.000 2.567 69 V HA 0.480 4.606 4.120 0.011 0.000 0.298 69 V C -2.725 172.843 176.094 -0.877 0.000 1.047 69 V CA -1.629 59.993 62.300 -1.130 0.000 0.880 69 V CB 2.199 33.167 31.823 -1.425 0.000 1.009 69 V HN 0.703 nan 8.190 nan 0.000 0.429 70 P HA 0.452 nan 4.420 nan 0.000 0.297 70 P C -1.183 175.889 177.300 -0.380 0.000 1.342 70 P CA -0.247 62.676 63.100 -0.294 0.000 0.801 70 P CB 0.922 32.577 31.700 -0.075 0.000 0.920 71 Y N 0.694 120.983 120.300 -0.019 0.000 2.540 71 Y HA 0.193 4.749 4.550 0.010 0.000 0.371 71 Y C 2.552 178.478 175.900 0.042 0.000 1.337 71 Y CA -0.157 57.968 58.100 0.042 0.000 1.590 71 Y CB -0.767 37.765 38.460 0.120 0.000 1.676 71 Y HN 0.188 nan 8.280 nan 0.000 0.614 72 T N -0.587 114.110 114.554 0.239 0.000 2.684 72 T HA -0.188 4.169 4.350 0.011 0.000 0.267 72 T C 1.309 176.075 174.700 0.110 0.000 1.036 72 T CA 2.163 64.336 62.100 0.123 0.000 1.148 72 T CB -0.246 68.677 68.868 0.091 0.000 0.863 72 T HN 0.505 nan 8.240 nan 0.000 0.436 73 Q N -0.885 119.002 119.800 0.144 0.000 2.471 73 Q HA 0.313 4.659 4.340 0.011 0.000 0.259 73 Q C 1.143 177.240 176.000 0.161 0.000 0.850 73 Q CA 0.007 55.883 55.803 0.122 0.000 0.981 73 Q CB 0.762 29.559 28.738 0.099 0.000 1.180 73 Q HN 0.438 nan 8.270 nan 0.000 0.571 74 G N 1.147 110.092 108.800 0.242 0.000 2.477 74 G HA2 0.555 4.521 3.960 0.011 0.000 0.304 74 G HA3 0.555 4.521 3.960 0.011 0.000 0.304 74 G C -0.911 174.206 174.900 0.362 0.000 1.175 74 G CA -0.347 44.939 45.100 0.310 0.000 0.907 74 G HN 0.081 nan 8.290 nan 0.000 0.509 75 K N -0.835 119.729 120.400 0.274 0.000 2.579 75 K HA 0.556 4.882 4.320 0.011 0.000 0.284 75 K C -1.367 175.248 176.600 0.025 0.000 0.990 75 K CA -1.130 55.200 56.287 0.071 0.000 0.880 75 K CB 2.037 34.522 32.500 -0.026 0.000 1.488 75 K HN 0.792 nan 8.250 nan 0.000 0.425 76 W N 0.513 121.733 121.300 -0.135 0.000 3.062 76 W HA 0.542 5.209 4.660 0.012 0.000 0.336 76 W C -1.418 175.065 176.519 -0.059 0.000 1.224 76 W CA -0.755 56.478 57.345 -0.186 0.000 1.159 76 W CB 1.144 30.307 29.460 -0.495 0.000 1.454 76 W HN 0.883 nan 8.180 nan 0.000 0.569 77 E N 1.121 121.575 120.200 0.422 0.000 2.369 77 E HA 0.857 5.213 4.350 0.011 0.000 0.270 77 E C -0.558 176.322 176.600 0.466 0.000 0.909 77 E CA -0.913 55.727 56.400 0.400 0.000 0.775 77 E CB 2.710 32.518 29.700 0.181 0.000 1.270 77 E HN 0.765 nan 8.360 nan 0.000 0.445 78 G N 0.589 109.634 108.800 0.409 0.000 2.570 78 G HA2 0.305 4.272 3.960 0.011 0.000 0.310 78 G HA3 0.305 4.272 3.960 0.011 0.000 0.310 78 G C -1.458 173.564 174.900 0.204 0.000 1.266 78 G CA -0.689 44.560 45.100 0.249 0.000 0.825 78 G HN 0.370 nan 8.290 nan 0.000 0.483 79 E N 0.388 120.679 120.200 0.152 0.000 2.187 79 E HA 0.459 4.816 4.350 0.011 0.000 0.268 79 E C -0.412 176.285 176.600 0.161 0.000 0.896 79 E CA -0.510 55.977 56.400 0.145 0.000 0.766 79 E CB 2.299 32.075 29.700 0.127 0.000 1.142 79 E HN 0.357 nan 8.360 nan 0.000 0.408 80 L N 1.629 122.941 121.223 0.149 0.000 2.397 80 L HA 0.543 4.889 4.340 0.011 0.000 0.271 80 L C 0.879 177.834 176.870 0.141 0.000 1.148 80 L CA 0.051 54.976 54.840 0.141 0.000 0.825 80 L CB 0.842 42.968 42.059 0.111 0.000 1.117 80 L HN 0.586 nan 8.230 nan 0.000 0.456 81 G N 0.645 109.537 108.800 0.153 0.000 2.663 81 G HA2 0.616 4.582 3.960 0.011 0.000 0.299 81 G HA3 0.616 4.582 3.960 0.011 0.000 0.299 81 G C -1.191 173.762 174.900 0.088 0.000 1.372 81 G CA -0.224 44.926 45.100 0.082 0.000 0.781 81 G HN 0.540 nan 8.290 nan 0.000 0.491 82 T N -1.962 112.593 114.554 0.003 0.000 2.916 82 T HA 0.773 5.129 4.350 0.011 0.000 0.292 82 T C -1.377 173.392 174.700 0.115 0.000 1.055 82 T CA -0.643 61.500 62.100 0.071 0.000 1.009 82 T CB 2.817 71.702 68.868 0.028 0.000 1.118 82 T HN 0.613 nan 8.240 nan 0.000 0.497 83 D N -0.189 120.310 120.400 0.165 0.000 2.671 83 D HA 0.330 4.976 4.640 0.011 0.000 0.273 83 D C -0.979 175.410 176.300 0.149 0.000 1.264 83 D CA -0.679 53.436 54.000 0.191 0.000 0.788 83 D CB 1.712 42.698 40.800 0.309 0.000 1.324 83 D HN 0.680 nan 8.370 nan 0.000 0.424 84 L N 0.933 122.235 121.223 0.131 0.000 2.380 84 L HA 0.512 4.859 4.340 0.011 0.000 0.273 84 L C -0.152 176.786 176.870 0.114 0.000 1.138 84 L CA -0.551 54.350 54.840 0.102 0.000 0.832 84 L CB 1.056 43.163 42.059 0.079 0.000 1.124 84 L HN 0.087 nan 8.230 nan 0.000 0.454 85 V N 2.077 122.064 119.914 0.122 0.000 2.709 85 V HA 0.530 4.656 4.120 0.011 0.000 0.308 85 V C -0.289 175.869 176.094 0.106 0.000 1.062 85 V CA -0.434 61.946 62.300 0.133 0.000 0.901 85 V CB 2.158 34.110 31.823 0.216 0.000 1.003 85 V HN 0.836 nan 8.190 nan 0.000 0.425 86 S N 3.543 119.280 115.700 0.062 0.000 2.599 86 S HA 0.745 5.222 4.470 0.011 0.000 0.287 86 S C -0.842 173.766 174.600 0.012 0.000 1.105 86 S CA -0.557 57.669 58.200 0.043 0.000 0.899 86 S CB 1.928 65.142 63.200 0.024 0.000 1.100 86 S HN 0.559 nan 8.310 nan 0.000 0.482 87 I N 2.846 123.424 120.570 0.013 0.000 2.437 87 I HA 0.283 4.459 4.170 0.011 0.000 0.279 87 I C -2.034 174.069 176.117 -0.023 0.000 1.028 87 I CA -2.215 59.083 61.300 -0.003 0.000 1.142 87 I CB 1.797 39.807 38.000 0.017 0.000 1.266 87 I HN 0.387 nan 8.210 nan 0.000 0.461 88 P HA -0.183 nan 4.420 nan 0.000 0.214 88 P C 0.585 177.713 177.300 -0.287 0.000 1.163 88 P CA 1.547 64.519 63.100 -0.213 0.000 0.889 88 P CB 0.066 31.578 31.700 -0.313 0.000 0.790 89 H N -0.800 118.291 119.070 0.036 0.000 2.595 89 H HA 0.503 5.065 4.556 0.010 0.000 0.264 89 H C 1.020 176.372 175.328 0.041 0.000 1.503 89 H CA 0.138 56.208 56.048 0.037 0.000 1.142 89 H CB -0.454 29.330 29.762 0.037 0.000 1.554 89 H HN 0.132 nan 8.280 nan 0.000 0.501 90 G N 0.861 109.717 108.800 0.092 0.000 3.058 90 G HA2 0.324 4.291 3.960 0.011 0.000 0.282 90 G HA3 0.324 4.291 3.960 0.011 0.000 0.282 90 G C -2.703 172.238 174.900 0.069 0.000 1.248 90 G CA -1.269 43.884 45.100 0.088 0.000 0.822 90 G HN -0.043 nan 8.290 nan 0.000 0.579 91 P HA 0.158 nan 4.420 nan 0.000 0.272 91 P C -0.754 176.566 177.300 0.032 0.000 1.223 91 P CA -0.390 62.740 63.100 0.050 0.000 0.784 91 P CB 0.683 32.409 31.700 0.043 0.000 0.923 92 N N 1.085 119.801 118.700 0.028 0.000 3.050 92 N HA 0.197 4.943 4.740 0.011 0.000 0.289 92 N C -0.092 175.427 175.510 0.015 0.000 1.209 92 N CA 0.058 53.119 53.050 0.018 0.000 1.154 92 N CB -0.529 37.969 38.487 0.019 0.000 1.444 92 N HN 0.250 nan 8.380 nan 0.000 0.529 93 V N -2.218 117.702 119.914 0.010 0.000 3.159 93 V HA 0.717 4.843 4.120 0.011 0.000 0.308 93 V C -0.068 176.027 176.094 0.003 0.000 1.190 93 V CA -0.751 61.549 62.300 0.001 0.000 1.037 93 V CB 2.222 34.033 31.823 -0.020 0.000 1.060 93 V HN 0.072 nan 8.190 nan 0.000 0.437 94 T N 1.973 116.525 114.554 -0.005 0.000 2.848 94 T HA 0.758 5.114 4.350 0.011 0.000 0.285 94 T C -0.554 174.135 174.700 -0.018 0.000 0.995 94 T CA -0.336 61.767 62.100 0.006 0.000 0.970 94 T CB 1.464 70.341 68.868 0.015 0.000 0.976 94 T HN 1.598 nan 8.240 nan 0.000 0.441 95 V N 1.248 121.155 119.914 -0.012 0.000 2.823 95 V HA 0.729 4.855 4.120 0.011 0.000 0.312 95 V C -0.347 175.746 176.094 -0.003 0.000 1.072 95 V CA -1.493 60.771 62.300 -0.059 0.000 0.937 95 V CB 1.858 33.567 31.823 -0.190 0.000 1.013 95 V HN 0.848 nan 8.190 nan 0.000 0.430 96 R N 2.735 123.226 120.500 -0.015 0.000 2.216 96 R HA 0.748 5.095 4.340 0.011 0.000 0.332 96 R C -0.157 176.157 176.300 0.024 0.000 1.056 96 R CA 0.453 56.568 56.100 0.024 0.000 0.901 96 R CB 0.644 30.951 30.300 0.012 0.000 1.039 96 R HN 1.226 nan 8.270 nan 0.000 0.456 97 A N 4.258 127.140 122.820 0.103 0.000 2.380 97 A HA 0.422 4.748 4.320 0.011 0.000 0.315 97 A C -0.929 176.777 177.584 0.203 0.000 1.101 97 A CA -1.067 51.060 52.037 0.150 0.000 0.771 97 A CB 1.181 20.361 19.000 0.300 0.000 1.287 97 A HN 0.784 nan 8.150 nan 0.000 0.436 98 N N 0.549 119.368 118.700 0.198 0.000 2.492 98 N HA 0.316 5.062 4.740 0.011 0.000 0.262 98 N C -0.860 174.825 175.510 0.292 0.000 1.202 98 N CA 0.740 53.910 53.050 0.201 0.000 0.926 98 N CB 0.484 39.070 38.487 0.165 0.000 1.078 98 N HN 0.514 nan 8.380 nan 0.000 0.454 99 I N 0.905 121.593 120.570 0.196 0.000 2.534 99 I HA 0.308 4.484 4.170 0.011 0.000 0.288 99 I C -0.274 175.867 176.117 0.041 0.000 1.077 99 I CA -1.029 60.308 61.300 0.063 0.000 1.051 99 I CB 1.939 39.932 38.000 -0.011 0.000 1.234 99 I HN 0.359 nan 8.210 nan 0.000 0.425 100 A N 5.023 127.803 122.820 -0.066 0.000 2.269 100 A HA 0.744 5.070 4.320 0.011 0.000 0.302 100 A C 0.291 177.769 177.584 -0.176 0.000 1.266 100 A CA -0.403 51.600 52.037 -0.056 0.000 0.894 100 A CB 0.449 19.424 19.000 -0.042 0.000 1.147 100 A HN 0.808 nan 8.150 nan 0.000 0.537 101 A N 4.047 126.868 122.820 0.002 0.000 2.350 101 A HA 0.521 4.847 4.320 0.011 0.000 0.293 101 A C 0.119 177.674 177.584 -0.048 0.000 1.231 101 A CA -0.283 51.770 52.037 0.028 0.000 0.883 101 A CB -0.427 18.635 19.000 0.104 0.000 1.133 101 A HN 0.767 nan 8.150 nan 0.000 0.533 102 I N 3.608 124.094 120.570 -0.140 0.000 2.436 102 I HA 0.070 4.247 4.170 0.011 0.000 0.289 102 I C 1.519 177.654 176.117 0.029 0.000 1.083 102 I CA 0.264 61.503 61.300 -0.101 0.000 1.372 102 I CB 1.069 38.956 38.000 -0.188 0.000 1.408 102 I HN 0.857 nan 8.210 nan 0.000 0.516 103 T N 0.961 115.559 114.554 0.073 0.000 2.990 103 T HA 0.221 4.577 4.350 0.011 0.000 0.249 103 T C 0.472 175.221 174.700 0.082 0.000 1.039 103 T CA -0.104 62.024 62.100 0.046 0.000 1.036 103 T CB 0.499 69.389 68.868 0.037 0.000 0.994 103 T HN 0.586 nan 8.240 nan 0.000 0.489 104 E N 0.674 120.958 120.200 0.139 0.000 2.383 104 E HA 0.565 4.921 4.350 0.011 0.000 0.275 104 E C -1.540 175.186 176.600 0.211 0.000 0.918 104 E CA -0.695 55.797 56.400 0.153 0.000 0.764 104 E CB 2.242 32.004 29.700 0.102 0.000 1.252 104 E HN 0.382 nan 8.360 nan 0.000 0.449 105 S N 1.883 117.718 115.700 0.225 0.000 2.565 105 S HA 0.521 4.997 4.470 0.011 0.000 0.269 105 S C -1.674 173.056 174.600 0.217 0.000 1.153 105 S CA -1.013 57.325 58.200 0.229 0.000 0.835 105 S CB 1.870 65.210 63.200 0.235 0.000 1.122 105 S HN 0.455 nan 8.310 nan 0.000 0.462 106 D N 0.350 120.871 120.400 0.202 0.000 2.575 106 D HA 0.413 5.059 4.640 0.011 0.000 0.250 106 D C -0.821 175.607 176.300 0.214 0.000 1.279 106 D CA -0.373 53.736 54.000 0.181 0.000 0.925 106 D CB 0.762 41.631 40.800 0.116 0.000 1.261 106 D HN 0.730 nan 8.370 nan 0.000 0.567 107 K N 2.185 122.722 120.400 0.227 0.000 3.069 107 K HA -0.254 4.073 4.320 0.011 0.000 0.267 107 K C 0.075 176.821 176.600 0.244 0.000 1.082 107 K CA 0.572 56.991 56.287 0.220 0.000 0.782 107 K CB -1.345 31.257 32.500 0.169 0.000 1.230 107 K HN 0.450 nan 8.250 nan 0.000 0.488 108 F N 0.254 120.240 119.950 0.061 0.000 2.289 108 F HA 0.260 4.793 4.527 0.010 0.000 0.280 108 F C 0.702 176.451 175.800 -0.085 0.000 1.045 108 F CA 0.090 58.067 58.000 -0.039 0.000 1.236 108 F CB 0.250 39.151 39.000 -0.165 0.000 1.116 108 F HN -0.051 nan 8.300 nan 0.000 0.550 109 F N 2.041 121.945 119.950 -0.076 0.000 2.506 109 F HA 0.255 4.788 4.527 0.011 0.000 0.351 109 F C 0.109 175.773 175.800 -0.227 0.000 1.136 109 F CA -0.056 57.703 58.000 -0.402 0.000 1.298 109 F CB 0.230 38.995 39.000 -0.392 0.000 1.145 109 F HN -0.234 nan 8.300 nan 0.000 0.593 110 I N 2.476 122.824 120.570 -0.370 0.000 2.404 110 I HA 0.148 4.324 4.170 0.011 0.000 0.293 110 I C -0.224 175.537 176.117 -0.593 0.000 0.992 110 I CA -1.024 60.049 61.300 -0.378 0.000 1.149 110 I CB 1.489 39.279 38.000 -0.352 0.000 1.315 110 I HN 0.490 nan 8.210 nan 0.000 0.446 111 N N 4.606 122.717 118.700 -0.981 0.000 2.429 111 N HA 0.136 4.883 4.740 0.011 0.000 0.271 111 N C 0.814 176.005 175.510 -0.531 0.000 1.272 111 N CA 1.424 53.795 53.050 -1.131 0.000 0.921 111 N CB 0.536 38.162 38.487 -1.435 0.000 1.128 111 N HN 0.885 nan 8.380 nan 0.000 0.481 112 G N 1.861 110.428 108.800 -0.387 0.000 2.175 112 G HA2 -0.311 3.656 3.960 0.011 0.000 0.244 112 G HA3 -0.311 3.656 3.960 0.011 0.000 0.244 112 G C 0.996 175.781 174.900 -0.193 0.000 0.982 112 G CA 0.728 45.703 45.100 -0.208 0.000 0.641 112 G HN 0.857 nan 8.290 nan 0.000 0.527 113 S N -0.107 115.390 115.700 -0.338 0.000 2.428 113 S HA 0.001 4.478 4.470 0.011 0.000 0.230 113 S C 1.388 175.851 174.600 -0.229 0.000 1.014 113 S CA 1.516 59.526 58.200 -0.318 0.000 0.957 113 S CB -0.342 62.403 63.200 -0.758 0.000 0.784 113 S HN 1.487 nan 8.310 nan 0.000 0.499 114 N N 0.279 118.789 118.700 -0.317 0.000 2.909 114 N HA -0.125 4.622 4.740 0.011 0.000 0.242 114 N C -0.503 174.729 175.510 -0.463 0.000 0.975 114 N CA 0.964 53.852 53.050 -0.271 0.000 0.921 114 N CB -1.317 37.086 38.487 -0.140 0.000 1.112 114 N HN 0.869 nan 8.380 nan 0.000 0.581 115 W N 0.064 121.133 121.300 -0.386 0.000 2.639 115 W HA 0.627 5.293 4.660 0.010 0.000 0.347 115 W C -0.087 176.361 176.519 -0.118 0.000 1.067 115 W CA -0.556 56.595 57.345 -0.323 0.000 1.218 115 W CB 0.522 29.856 29.460 -0.211 0.000 1.393 115 W HN -0.103 nan 8.180 nan 0.000 0.557 116 E N 1.371 121.748 120.200 0.295 0.000 2.630 116 E HA 0.354 4.710 4.350 0.011 0.000 0.218 116 E C 0.491 177.354 176.600 0.439 0.000 0.977 116 E CA -0.006 56.516 56.400 0.204 0.000 1.038 116 E CB 1.397 31.118 29.700 0.035 0.000 1.051 116 E HN 0.649 nan 8.360 nan 0.000 0.487 117 G N 0.095 109.223 108.800 0.547 0.000 2.600 117 G HA2 0.617 4.583 3.960 0.011 0.000 0.293 117 G HA3 0.617 4.583 3.960 0.011 0.000 0.293 117 G C -1.788 173.228 174.900 0.192 0.000 1.408 117 G CA -0.700 44.600 45.100 0.333 0.000 0.782 117 G HN 0.065 nan 8.290 nan 0.000 0.482 118 I N -0.384 120.249 120.570 0.104 0.000 2.619 118 I HA 0.668 4.845 4.170 0.011 0.000 0.292 118 I C -1.674 174.552 176.117 0.182 0.000 1.100 118 I CA -1.224 60.099 61.300 0.039 0.000 1.043 118 I CB 2.149 40.232 38.000 0.138 0.000 1.239 118 I HN 0.474 nan 8.210 nan 0.000 0.420 119 L N 7.822 129.102 121.223 0.094 0.000 2.301 119 L HA 0.654 5.001 4.340 0.011 0.000 0.278 119 L C -0.049 176.839 176.870 0.031 0.000 1.022 119 L CA -0.065 54.828 54.840 0.088 0.000 0.854 119 L CB 0.956 42.920 42.059 -0.158 0.000 1.226 119 L HN 0.631 nan 8.230 nan 0.000 0.429 120 G N 5.014 113.893 108.800 0.132 0.000 2.360 120 G HA2 0.383 4.350 3.960 0.011 0.000 0.279 120 G HA3 0.383 4.350 3.960 0.011 0.000 0.279 120 G C 0.417 175.341 174.900 0.040 0.000 1.189 120 G CA -0.377 44.787 45.100 0.106 0.000 0.941 120 G HN 0.737 nan 8.290 nan 0.000 0.445 121 L N 1.959 123.163 121.223 -0.032 0.000 2.640 121 L HA 0.265 4.611 4.340 0.011 0.000 0.230 121 L C 1.890 178.750 176.870 -0.018 0.000 1.123 121 L CA -0.100 54.672 54.840 -0.114 0.000 0.900 121 L CB 0.007 41.818 42.059 -0.414 0.000 1.146 121 L HN 0.595 nan 8.230 nan 0.000 0.484 122 A N -0.835 121.965 122.820 -0.032 0.000 2.275 122 A HA 0.410 4.736 4.320 0.011 0.000 0.282 122 A C -0.680 176.712 177.584 -0.318 0.000 1.275 122 A CA -0.105 51.747 52.037 -0.309 0.000 0.842 122 A CB 0.044 18.932 19.000 -0.188 0.000 1.280 122 A HN 0.085 nan 8.150 nan 0.000 0.508 123 Y N -1.976 118.219 120.300 -0.175 0.000 2.374 123 Y HA 0.445 5.001 4.550 0.010 0.000 0.322 123 Y C 1.624 177.504 175.900 -0.035 0.000 1.275 123 Y CA 0.176 58.236 58.100 -0.068 0.000 1.307 123 Y CB 1.008 39.431 38.460 -0.062 0.000 1.282 123 Y HN 0.646 nan 8.280 nan 0.000 0.509 124 A N 0.385 123.315 122.820 0.184 0.000 2.024 124 A HA -0.213 4.113 4.320 0.011 0.000 0.220 124 A C 1.942 179.564 177.584 0.063 0.000 1.164 124 A CA 1.859 53.955 52.037 0.097 0.000 0.643 124 A CB -0.754 18.299 19.000 0.089 0.000 0.806 124 A HN 0.968 nan 8.150 nan 0.000 0.451 125 E N -0.009 120.242 120.200 0.085 0.000 2.171 125 E HA -0.192 4.164 4.350 0.011 0.000 0.197 125 E C 1.455 178.078 176.600 0.039 0.000 0.997 125 E CA 1.568 58.006 56.400 0.064 0.000 0.810 125 E CB -0.229 29.535 29.700 0.106 0.000 0.738 125 E HN 0.855 nan 8.360 nan 0.000 0.467 126 I N -2.920 117.641 120.570 -0.016 0.000 3.941 126 I HA 0.408 4.584 4.170 0.011 0.000 0.335 126 I C 0.427 176.484 176.117 -0.101 0.000 1.402 126 I CA -0.647 60.587 61.300 -0.110 0.000 1.112 126 I CB 0.433 38.215 38.000 -0.364 0.000 1.043 126 I HN -0.114 nan 8.210 nan 0.000 0.395 127 A N 2.077 124.870 122.820 -0.046 0.000 2.407 127 A HA 0.582 4.908 4.320 0.011 0.000 0.248 127 A C 0.149 177.688 177.584 -0.076 0.000 1.082 127 A CA -0.267 51.750 52.037 -0.033 0.000 0.785 127 A CB 0.402 19.413 19.000 0.018 0.000 1.020 127 A HN 0.347 nan 8.150 nan 0.000 0.489 128 R N 2.071 122.506 120.500 -0.109 0.000 2.668 128 R HA 0.388 4.734 4.340 0.011 0.000 0.279 128 R C -2.141 174.106 176.300 -0.089 0.000 0.976 128 R CA -2.396 53.599 56.100 -0.175 0.000 0.978 128 R CB 0.571 30.655 30.300 -0.360 0.000 1.133 128 R HN 0.522 nan 8.270 nan 0.000 0.484 129 P HA -0.076 nan 4.420 nan 0.000 0.225 129 P C -0.572 176.667 177.300 -0.102 0.000 1.156 129 P CA 1.060 64.077 63.100 -0.139 0.000 0.787 129 P CB 0.402 32.053 31.700 -0.080 0.000 0.802 130 D N -2.191 118.175 120.400 -0.057 0.000 2.713 130 D HA 0.066 4.712 4.640 0.011 0.000 0.306 130 D C -0.190 176.101 176.300 -0.015 0.000 1.299 130 D CA -0.633 53.344 54.000 -0.038 0.000 0.823 130 D CB -0.424 40.360 40.800 -0.026 0.000 1.353 130 D HN -0.299 nan 8.370 nan 0.000 0.447 131 D N -0.854 119.542 120.400 -0.006 0.000 2.378 131 D HA -0.069 4.578 4.640 0.011 0.000 0.227 131 D C 1.196 177.506 176.300 0.017 0.000 1.012 131 D CA 0.791 54.797 54.000 0.010 0.000 0.905 131 D CB -0.371 40.435 40.800 0.010 0.000 0.895 131 D HN 0.292 nan 8.370 nan 0.000 0.532 132 S N -0.621 115.086 115.700 0.012 0.000 2.496 132 S HA 0.007 4.483 4.470 0.011 0.000 0.224 132 S C 0.848 175.463 174.600 0.024 0.000 0.996 132 S CA -0.575 57.634 58.200 0.015 0.000 0.927 132 S CB -0.448 62.758 63.200 0.009 0.000 0.774 132 S HN 0.209 nan 8.310 nan 0.000 0.524 133 L N 3.393 124.633 121.223 0.030 0.000 2.363 133 L HA 0.345 4.692 4.340 0.011 0.000 0.286 133 L C 0.234 177.140 176.870 0.059 0.000 1.106 133 L CA -0.083 54.785 54.840 0.047 0.000 0.859 133 L CB -0.020 42.071 42.059 0.054 0.000 1.223 133 L HN 0.281 nan 8.230 nan 0.000 0.446 134 E N 6.605 126.838 120.200 0.055 0.000 2.493 134 E HA 0.074 4.430 4.350 0.011 0.000 0.255 134 E C -2.133 174.516 176.600 0.081 0.000 0.999 134 E CA -1.400 55.033 56.400 0.055 0.000 0.934 134 E CB 0.561 30.278 29.700 0.029 0.000 0.940 134 E HN 0.428 nan 8.360 nan 0.000 0.473 135 P HA -0.038 nan 4.420 nan 0.000 0.272 135 P C 0.008 177.382 177.300 0.123 0.000 1.230 135 P CA -0.180 62.999 63.100 0.132 0.000 0.788 135 P CB 0.388 32.156 31.700 0.114 0.000 0.949 136 F N 1.454 121.417 119.950 0.022 0.000 2.091 136 F HA -0.235 4.298 4.527 0.010 0.000 0.299 136 F C 1.968 177.732 175.800 -0.061 0.000 1.103 136 F CA 1.583 59.538 58.000 -0.076 0.000 1.228 136 F CB -0.687 38.157 39.000 -0.260 0.000 0.984 136 F HN 0.202 nan 8.300 nan 0.000 0.477 137 F N 1.266 121.148 119.950 -0.114 0.000 2.234 137 F HA -0.118 4.416 4.527 0.011 0.000 0.299 137 F C 1.939 177.625 175.800 -0.190 0.000 1.087 137 F CA 1.977 59.861 58.000 -0.193 0.000 1.340 137 F CB -0.626 38.341 39.000 -0.054 0.000 1.031 137 F HN 0.006 nan 8.300 nan 0.000 0.500 138 D N -0.906 119.510 120.400 0.028 0.000 2.117 138 D HA -0.174 4.472 4.640 0.011 0.000 0.197 138 D C 2.373 178.578 176.300 -0.158 0.000 0.987 138 D CA 1.667 55.661 54.000 -0.011 0.000 0.829 138 D CB -0.208 40.624 40.800 0.053 0.000 0.961 138 D HN 0.147 nan 8.370 nan 0.000 0.460 139 S N 0.173 115.731 115.700 -0.238 0.000 2.368 139 S HA -0.123 4.353 4.470 0.011 0.000 0.225 139 S C 1.778 176.133 174.600 -0.408 0.000 1.030 139 S CA 0.363 58.393 58.200 -0.284 0.000 0.999 139 S CB -0.307 62.722 63.200 -0.284 0.000 0.844 139 S HN 0.178 nan 8.310 nan 0.000 0.459 140 L N 2.024 122.845 121.223 -0.671 0.000 1.990 140 L HA -0.083 4.264 4.340 0.011 0.000 0.213 140 L C 2.173 178.754 176.870 -0.482 0.000 1.072 140 L CA 1.762 56.191 54.840 -0.686 0.000 0.755 140 L CB -0.774 40.695 42.059 -0.984 0.000 0.889 140 L HN 0.152 nan 8.230 nan 0.000 0.432 141 V N -0.459 119.170 119.914 -0.476 0.000 2.515 141 V HA -0.230 3.897 4.120 0.011 0.000 0.250 141 V C 2.606 178.586 176.094 -0.191 0.000 1.058 141 V CA 1.696 63.821 62.300 -0.292 0.000 1.064 141 V CB -0.690 31.027 31.823 -0.176 0.000 0.675 141 V HN 0.441 nan 8.190 nan 0.000 0.461 142 K N -0.191 120.101 120.400 -0.180 0.000 2.062 142 K HA -0.122 4.204 4.320 0.011 0.000 0.205 142 K C 2.083 178.588 176.600 -0.159 0.000 1.051 142 K CA 1.287 57.493 56.287 -0.136 0.000 0.941 142 K CB -0.087 32.350 32.500 -0.106 0.000 0.719 142 K HN 0.522 nan 8.250 nan 0.000 0.440 143 Q N 0.089 119.777 119.800 -0.186 0.000 2.408 143 Q HA -0.009 4.337 4.340 0.011 0.000 0.205 143 Q C 0.634 176.518 176.000 -0.193 0.000 0.919 143 Q CA 0.544 56.245 55.803 -0.170 0.000 0.932 143 Q CB 0.775 29.420 28.738 -0.154 0.000 1.058 143 Q HN 0.305 nan 8.270 nan 0.000 0.517 144 T N -4.366 110.053 114.554 -0.224 0.000 2.742 144 T HA 0.279 4.636 4.350 0.011 0.000 0.282 144 T C -0.040 174.497 174.700 -0.272 0.000 1.025 144 T CA -0.762 61.208 62.100 -0.218 0.000 1.020 144 T CB 0.923 69.707 68.868 -0.139 0.000 1.317 144 T HN 0.036 nan 8.240 nan 0.000 0.538 145 H N -0.993 118.045 119.070 -0.053 0.000 2.526 145 H HA 0.447 5.009 4.556 0.011 0.000 0.274 145 H C 0.338 175.649 175.328 -0.029 0.000 0.999 145 H CA -0.186 55.842 56.048 -0.033 0.000 1.157 145 H CB 0.061 29.813 29.762 -0.017 0.000 1.407 145 H HN 0.260 nan 8.280 nan 0.000 0.568 146 V N 3.539 123.465 119.914 0.020 0.000 2.509 146 V HA -0.009 4.117 4.120 0.011 0.000 0.297 146 V C -1.778 174.326 176.094 0.017 0.000 1.014 146 V CA -1.257 61.044 62.300 0.002 0.000 1.127 146 V CB 0.417 32.186 31.823 -0.090 0.000 0.925 146 V HN 0.204 nan 8.190 nan 0.000 0.480 147 P HA 0.051 nan 4.420 nan 0.000 0.269 147 P C -0.034 177.375 177.300 0.182 0.000 1.215 147 P CA -0.260 62.907 63.100 0.112 0.000 0.780 147 P CB 0.323 32.094 31.700 0.118 0.000 0.898 148 N N 2.610 121.431 118.700 0.201 0.000 3.178 148 N HA 0.182 4.928 4.740 0.011 0.000 0.300 148 N C -0.774 174.957 175.510 0.368 0.000 1.242 148 N CA 0.010 53.267 53.050 0.345 0.000 1.192 148 N CB -1.259 37.377 38.487 0.248 0.000 1.463 148 N HN 0.330 nan 8.380 nan 0.000 0.539 149 L N -1.554 119.930 121.223 0.435 0.000 2.710 149 L HA 0.746 5.092 4.340 0.011 0.000 0.260 149 L C -1.586 175.470 176.870 0.310 0.000 0.993 149 L CA -1.210 53.761 54.840 0.218 0.000 0.877 149 L CB 1.283 43.388 42.059 0.077 0.000 1.461 149 L HN -0.021 nan 8.230 nan 0.000 0.413 150 F N -0.398 119.527 119.950 -0.042 0.000 2.643 150 F HA 0.954 5.487 4.527 0.010 0.000 0.314 150 F C -0.837 174.933 175.800 -0.050 0.000 1.096 150 F CA -0.464 57.517 58.000 -0.032 0.000 0.953 150 F CB 1.574 40.482 39.000 -0.153 0.000 1.345 150 F HN 0.713 nan 8.300 nan 0.000 0.468 151 S N 1.325 117.069 115.700 0.074 0.000 2.549 151 S HA 0.847 5.323 4.470 0.011 0.000 0.280 151 S C -1.549 173.089 174.600 0.062 0.000 1.109 151 S CA -0.839 57.278 58.200 -0.138 0.000 0.905 151 S CB 1.901 64.850 63.200 -0.418 0.000 1.081 151 S HN 0.846 nan 8.310 nan 0.000 0.477 152 L N 1.873 123.091 121.223 -0.009 0.000 2.356 152 L HA 0.552 4.898 4.340 0.011 0.000 0.277 152 L C -0.390 176.536 176.870 0.094 0.000 0.996 152 L CA -0.374 54.509 54.840 0.072 0.000 0.822 152 L CB 2.001 44.108 42.059 0.080 0.000 1.256 152 L HN 0.769 nan 8.230 nan 0.000 0.413 153 Q N 5.126 125.015 119.800 0.149 0.000 2.456 153 Q HA 0.461 4.807 4.340 0.011 0.000 0.252 153 Q C -1.594 174.373 176.000 -0.055 0.000 1.042 153 Q CA -0.552 55.337 55.803 0.144 0.000 0.766 153 Q CB 1.148 29.985 28.738 0.166 0.000 1.196 153 Q HN 0.625 nan 8.270 nan 0.000 0.504 154 L N 3.510 124.642 121.223 -0.152 0.000 2.264 154 L HA 0.484 4.831 4.340 0.011 0.000 0.289 154 L C -0.518 176.274 176.870 -0.130 0.000 1.044 154 L CA -0.783 53.823 54.840 -0.391 0.000 0.807 154 L CB 1.129 42.809 42.059 -0.631 0.000 1.192 154 L HN 0.631 nan 8.230 nan 0.000 0.425 155 c N 2.718 121.313 118.600 -0.007 0.000 2.355 155 c HA 0.626 5.202 4.570 0.011 0.000 0.332 155 c C 1.297 175.468 174.090 0.136 0.000 1.255 155 c CA -0.726 55.630 56.329 0.044 0.000 1.792 155 c CB 0.871 43.392 42.510 0.018 0.000 2.300 155 c HN 0.992 nan 8.230 nan 0.000 0.515 156 G N 1.627 110.465 108.800 0.064 0.000 2.441 156 G HA2 0.532 4.499 3.960 0.011 0.000 0.258 156 G HA3 0.532 4.499 3.960 0.011 0.000 0.258 156 G C -0.054 174.875 174.900 0.048 0.000 1.487 156 G CA 0.524 45.668 45.100 0.072 0.000 1.058 156 G HN 1.151 nan 8.290 nan 0.000 0.552 170 V N 0.567 120.439 119.914 -0.070 0.000 3.046 170 V HA 1.060 5.186 4.120 0.011 0.000 0.316 170 V C 0.216 176.296 176.094 -0.022 0.000 1.104 170 V CA 0.149 62.416 62.300 -0.057 0.000 1.006 170 V CB 1.151 32.866 31.823 -0.179 0.000 1.058 170 V HN 0.747 nan 8.190 nan 0.000 0.440 171 G N -0.774 108.085 108.800 0.097 0.000 2.727 171 G HA2 0.955 4.921 3.960 0.011 0.000 0.289 171 G HA3 0.955 4.921 3.960 0.011 0.000 0.289 171 G C -0.443 174.553 174.900 0.160 0.000 1.418 171 G CA -0.273 44.882 45.100 0.091 0.000 0.818 171 G HN 1.823 nan 8.290 nan 0.000 0.486 172 G N -1.480 107.358 108.800 0.062 0.000 2.321 172 G HA2 0.567 4.533 3.960 0.011 0.000 0.296 172 G HA3 0.567 4.533 3.960 0.011 0.000 0.296 172 G C -1.390 173.504 174.900 -0.009 0.000 1.287 172 G CA -0.004 45.096 45.100 0.000 0.000 0.846 172 G HN 1.206 nan 8.290 nan 0.000 0.508 173 S N -0.222 115.476 115.700 -0.004 0.000 2.538 173 S HA 0.653 5.130 4.470 0.011 0.000 0.288 173 S C -0.434 174.201 174.600 0.058 0.000 1.108 173 S CA -0.494 57.725 58.200 0.032 0.000 0.971 173 S CB 1.645 64.876 63.200 0.051 0.000 1.041 173 S HN 0.785 nan 8.310 nan 0.000 0.483 174 M N 4.851 124.488 119.600 0.062 0.000 2.044 174 M HA 0.471 4.957 4.480 0.011 0.000 0.333 174 M C -1.602 174.780 176.300 0.135 0.000 1.004 174 M CA -0.676 54.679 55.300 0.091 0.000 0.954 174 M CB 0.150 32.767 32.600 0.029 0.000 1.468 174 M HN 0.434 nan 8.290 nan 0.000 0.414 175 I N 6.928 127.612 120.570 0.189 0.000 2.291 175 I HA 0.242 4.418 4.170 0.011 0.000 0.292 175 I C -0.173 176.087 176.117 0.238 0.000 1.064 175 I CA -0.280 61.139 61.300 0.197 0.000 1.269 175 I CB 0.074 38.207 38.000 0.222 0.000 1.418 175 I HN 0.736 nan 8.210 nan 0.000 0.485 176 I N 5.528 126.233 120.570 0.226 0.000 2.312 176 I HA 0.376 4.552 4.170 0.011 0.000 0.291 176 I C 1.165 177.439 176.117 0.262 0.000 1.031 176 I CA 0.188 61.668 61.300 0.301 0.000 1.293 176 I CB 1.016 39.160 38.000 0.240 0.000 1.403 176 I HN 0.866 nan 8.210 nan 0.000 0.484 177 G N 3.850 112.851 108.800 0.334 0.000 2.159 177 G HA2 -0.045 3.921 3.960 0.011 0.000 0.227 177 G HA3 -0.045 3.921 3.960 0.011 0.000 0.227 177 G C 0.186 175.199 174.900 0.188 0.000 0.986 177 G CA -0.295 44.950 45.100 0.243 0.000 0.651 177 G HN 1.176 nan 8.290 nan 0.000 0.523 178 G N -1.247 107.664 108.800 0.184 0.000 2.428 178 G HA2 0.587 4.553 3.960 0.011 0.000 0.304 178 G HA3 0.587 4.553 3.960 0.011 0.000 0.304 178 G C -1.530 173.452 174.900 0.136 0.000 1.303 178 G CA -0.385 44.802 45.100 0.146 0.000 0.825 178 G HN 0.765 nan 8.290 nan 0.000 0.484 179 I N 0.917 121.569 120.570 0.137 0.000 2.433 179 I HA 0.352 4.528 4.170 0.011 0.000 0.292 179 I C -1.225 174.990 176.117 0.163 0.000 1.001 179 I CA -0.668 60.722 61.300 0.150 0.000 1.119 179 I CB 2.205 40.221 38.000 0.027 0.000 1.289 179 I HN 0.339 nan 8.210 nan 0.000 0.438 180 D N 5.245 125.773 120.400 0.213 0.000 2.392 180 D HA 0.191 4.837 4.640 0.011 0.000 0.228 180 D C 0.804 177.102 176.300 -0.003 0.000 1.074 180 D CA -0.232 53.832 54.000 0.107 0.000 0.838 180 D CB 0.832 41.672 40.800 0.067 0.000 1.067 180 D HN 0.532 nan 8.370 nan 0.000 0.511 181 H N 1.568 120.661 119.070 0.039 0.000 2.546 181 H HA -0.063 4.499 4.556 0.011 0.000 0.277 181 H C 1.677 176.797 175.328 -0.348 0.000 1.004 181 H CA 0.793 56.748 56.048 -0.155 0.000 1.231 181 H CB 0.490 30.180 29.762 -0.120 0.000 1.382 181 H HN 0.366 nan 8.280 nan 0.000 0.580 182 S N 0.430 116.064 115.700 -0.111 0.000 2.607 182 S HA 0.033 4.509 4.470 0.011 0.000 0.224 182 S C 1.716 176.198 174.600 -0.197 0.000 0.969 182 S CA 0.062 58.177 58.200 -0.142 0.000 0.927 182 S CB -0.328 62.829 63.200 -0.073 0.000 0.772 182 S HN 0.293 nan 8.310 nan 0.000 0.533 183 L N 0.228 121.276 121.223 -0.292 0.000 2.585 183 L HA 0.370 4.717 4.340 0.011 0.000 0.226 183 L C 0.229 176.931 176.870 -0.280 0.000 1.113 183 L CA -0.301 54.324 54.840 -0.358 0.000 0.876 183 L CB -0.196 41.481 42.059 -0.637 0.000 1.072 183 L HN 0.570 nan 8.230 nan 0.000 0.468 184 Y N -2.175 117.938 120.300 -0.312 0.000 2.615 184 Y HA 0.681 5.237 4.550 0.011 0.000 0.341 184 Y C -0.282 175.591 175.900 -0.045 0.000 1.089 184 Y CA -1.438 56.579 58.100 -0.138 0.000 1.049 184 Y CB 0.941 39.368 38.460 -0.055 0.000 1.296 184 Y HN -0.082 nan 8.280 nan 0.000 0.470 185 T N -0.831 113.797 114.554 0.122 0.000 2.942 185 T HA 0.803 5.160 4.350 0.011 0.000 0.289 185 T C 0.454 175.274 174.700 0.199 0.000 1.044 185 T CA -0.215 61.909 62.100 0.041 0.000 1.023 185 T CB 1.054 69.923 68.868 0.002 0.000 1.123 185 T HN 2.262 nan 8.240 nan 0.000 0.512 186 G N 1.332 110.209 108.800 0.128 0.000 2.598 186 G HA2 -0.074 3.893 3.960 0.011 0.000 0.244 186 G HA3 -0.074 3.893 3.960 0.011 0.000 0.244 186 G C -0.214 174.834 174.900 0.247 0.000 1.302 186 G CA -0.268 44.933 45.100 0.169 0.000 0.903 186 G HN 1.247 nan 8.290 nan 0.000 0.575 187 S N -0.493 115.325 115.700 0.197 0.000 2.578 187 S HA 0.635 5.112 4.470 0.011 0.000 0.283 187 S C 0.524 175.085 174.600 -0.066 0.000 1.195 187 S CA -0.585 57.649 58.200 0.057 0.000 1.050 187 S CB 1.454 64.574 63.200 -0.133 0.000 1.012 187 S HN 0.643 nan 8.310 nan 0.000 0.511 188 L N 2.173 123.243 121.223 -0.256 0.000 2.367 188 L HA 0.270 4.616 4.340 0.011 0.000 0.275 188 L C -0.987 175.450 176.870 -0.723 0.000 1.129 188 L CA -0.030 54.506 54.840 -0.506 0.000 0.839 188 L CB 0.352 42.050 42.059 -0.602 0.000 1.133 188 L HN 0.646 nan 8.230 nan 0.000 0.453 189 W N 3.016 123.901 121.300 -0.691 0.000 2.529 189 W HA 0.440 5.106 4.660 0.011 0.000 0.321 189 W C -0.694 175.218 176.519 -1.010 0.000 1.047 189 W CA -0.252 56.540 57.345 -0.922 0.000 1.216 189 W CB 1.037 29.601 29.460 -1.494 0.000 1.357 189 W HN 0.211 nan 8.180 nan 0.000 0.489 190 Y N 1.602 121.744 120.300 -0.263 0.000 2.377 190 Y HA 0.536 5.092 4.550 0.010 0.000 0.339 190 Y C 0.536 176.635 175.900 0.333 0.000 1.011 190 Y CA -0.737 57.364 58.100 0.001 0.000 1.093 190 Y CB 2.241 40.672 38.460 -0.048 0.000 1.201 190 Y HN 0.152 nan 8.280 nan 0.000 0.455 191 T N 4.801 119.684 114.554 0.548 0.000 2.863 191 T HA 0.494 4.850 4.350 0.011 0.000 0.285 191 T C -2.890 171.984 174.700 0.291 0.000 1.009 191 T CA -2.648 59.727 62.100 0.458 0.000 0.989 191 T CB 1.078 70.185 68.868 0.398 0.000 1.004 191 T HN 0.228 nan 8.240 nan 0.000 0.455 192 P HA 0.236 nan 4.420 nan 0.000 0.268 192 P C -0.427 176.979 177.300 0.176 0.000 1.205 192 P CA -0.122 63.078 63.100 0.167 0.000 0.771 192 P CB 0.205 31.984 31.700 0.132 0.000 0.858 193 I N 3.716 124.392 120.570 0.177 0.000 2.436 193 I HA 0.083 4.259 4.170 0.011 0.000 0.289 193 I C 2.010 178.224 176.117 0.161 0.000 1.083 193 I CA 0.096 61.523 61.300 0.211 0.000 1.372 193 I CB 0.410 38.564 38.000 0.256 0.000 1.408 193 I HN 0.453 nan 8.210 nan 0.000 0.516 194 R N 6.094 126.704 120.500 0.182 0.000 2.075 194 R HA 0.025 4.372 4.340 0.011 0.000 0.232 194 R C 0.795 177.158 176.300 0.105 0.000 1.126 194 R CA 1.158 57.345 56.100 0.144 0.000 0.963 194 R CB 0.308 30.713 30.300 0.175 0.000 0.858 194 R HN 0.625 nan 8.270 nan 0.000 0.435 195 R N 0.154 120.747 120.500 0.155 0.000 2.566 195 R HA 0.109 4.456 4.340 0.011 0.000 0.271 195 R C -1.598 174.771 176.300 0.115 0.000 1.071 195 R CA -0.466 55.665 56.100 0.052 0.000 0.915 195 R CB 1.643 31.898 30.300 -0.074 0.000 1.228 195 R HN 0.049 nan 8.270 nan 0.000 0.449 196 E N 4.872 124.973 120.200 -0.165 0.000 1.856 196 E HA 0.083 4.439 4.350 0.011 0.000 0.263 196 E C -0.239 176.258 176.600 -0.173 0.000 1.137 196 E CA -0.041 55.993 56.400 -0.610 0.000 1.007 196 E CB 0.241 29.269 29.700 -1.119 0.000 1.117 196 E HN 0.485 nan 8.360 nan 0.000 0.438 197 W N 1.426 122.630 121.300 -0.160 0.000 4.559 197 W HA 0.188 4.853 4.660 0.009 0.000 0.172 197 W C -0.160 176.302 176.519 -0.096 0.000 3.305 197 W CA -0.333 56.959 57.345 -0.089 0.000 1.529 197 W CB -0.752 28.630 29.460 -0.131 0.000 1.951 197 W HN 0.025 nan 8.180 nan 0.000 0.514 198 Y N 0.912 120.915 120.300 -0.495 0.000 2.258 198 Y HA 0.173 4.730 4.550 0.011 0.000 0.345 198 Y C 0.105 175.931 175.900 -0.124 0.000 1.303 198 Y CA -0.072 57.796 58.100 -0.387 0.000 1.537 198 Y CB -0.147 37.950 38.460 -0.606 0.000 1.383 198 Y HN -0.128 nan 8.280 nan 0.000 0.606 199 Y N 0.897 121.398 120.300 0.336 0.000 2.568 199 Y HA 0.084 4.640 4.550 0.010 0.000 0.338 199 Y C 0.488 176.545 175.900 0.263 0.000 1.245 199 Y CA -0.185 58.132 58.100 0.360 0.000 1.667 199 Y CB -0.366 38.332 38.460 0.396 0.000 1.568 199 Y HN 0.427 nan 8.280 nan 0.000 0.471 200 E N 3.008 123.422 120.200 0.356 0.000 2.259 200 E HA 0.461 4.817 4.350 0.011 0.000 0.281 200 E C -0.762 176.000 176.600 0.269 0.000 1.027 200 E CA -0.566 56.014 56.400 0.300 0.000 0.838 200 E CB 0.908 30.877 29.700 0.447 0.000 1.066 200 E HN 0.437 nan 8.360 nan 0.000 0.401 201 V N 1.521 121.559 119.914 0.206 0.000 3.164 201 V HA 0.633 4.759 4.120 0.011 0.000 0.313 201 V C -0.425 175.746 176.094 0.127 0.000 1.188 201 V CA -0.996 61.404 62.300 0.167 0.000 1.058 201 V CB 1.652 33.564 31.823 0.148 0.000 1.110 201 V HN 0.599 nan 8.190 nan 0.000 0.453 202 I N 1.608 122.232 120.570 0.091 0.000 2.410 202 I HA 0.467 4.643 4.170 0.011 0.000 0.286 202 I C -0.638 175.487 176.117 0.013 0.000 1.009 202 I CA -0.419 60.926 61.300 0.075 0.000 1.111 202 I CB 1.729 39.780 38.000 0.085 0.000 1.262 202 I HN 0.496 nan 8.210 nan 0.000 0.443 203 I N 6.820 127.401 120.570 0.019 0.000 2.371 203 I HA 0.079 4.255 4.170 0.011 0.000 0.290 203 I C 1.180 177.319 176.117 0.037 0.000 1.028 203 I CA -0.164 61.109 61.300 -0.045 0.000 1.345 203 I CB 1.396 39.351 38.000 -0.075 0.000 1.407 203 I HN 0.500 nan 8.210 nan 0.000 0.501 204 V N 2.819 122.719 119.914 -0.024 0.000 3.661 204 V HA 0.404 4.530 4.120 0.011 0.000 0.271 204 V C 0.549 176.648 176.094 0.009 0.000 1.315 204 V CA 0.042 62.360 62.300 0.030 0.000 1.072 204 V CB -0.103 31.714 31.823 -0.011 0.000 0.830 204 V HN 0.871 nan 8.190 nan 0.000 0.443 205 R N -0.443 119.980 120.500 -0.129 0.000 2.634 205 R HA 0.672 5.018 4.340 0.011 0.000 0.263 205 R C -2.452 173.621 176.300 -0.379 0.000 1.060 205 R CA -0.363 55.585 56.100 -0.252 0.000 0.898 205 R CB 2.626 32.587 30.300 -0.564 0.000 1.253 205 R HN 0.060 nan 8.270 nan 0.000 0.461 206 V N 2.582 122.237 119.914 -0.431 0.000 2.638 206 V HA 0.481 4.607 4.120 0.011 0.000 0.306 206 V C -0.770 175.240 176.094 -0.140 0.000 1.052 206 V CA -0.751 61.340 62.300 -0.347 0.000 0.885 206 V CB 1.958 33.424 31.823 -0.594 0.000 0.999 206 V HN 0.772 nan 8.190 nan 0.000 0.424 207 E N 4.031 124.202 120.200 -0.048 0.000 2.288 207 E HA 0.684 5.040 4.350 0.011 0.000 0.268 207 E C -1.397 175.196 176.600 -0.012 0.000 0.885 207 E CA -0.780 55.613 56.400 -0.012 0.000 0.767 207 E CB 3.122 32.850 29.700 0.047 0.000 1.220 207 E HN 0.525 nan 8.360 nan 0.000 0.427 208 I N 2.597 123.167 120.570 0.000 0.000 2.447 208 I HA 0.203 4.379 4.170 0.011 0.000 0.287 208 I C -0.438 175.704 176.117 0.041 0.000 1.023 208 I CA -0.775 60.536 61.300 0.019 0.000 1.083 208 I CB 1.458 39.462 38.000 0.006 0.000 1.245 208 I HN 0.506 nan 8.210 nan 0.000 0.434 209 N N 4.954 123.692 118.700 0.063 0.000 2.707 209 N HA -0.214 4.532 4.740 0.011 0.000 0.253 209 N C 0.964 176.506 175.510 0.054 0.000 0.998 209 N CA 1.488 54.580 53.050 0.071 0.000 0.751 209 N CB -0.713 37.825 38.487 0.086 0.000 0.920 209 N HN 1.155 nan 8.380 nan 0.000 0.539 210 G N -1.441 107.386 108.800 0.045 0.000 2.179 210 G HA2 -0.370 3.597 3.960 0.011 0.000 0.260 210 G HA3 -0.370 3.597 3.960 0.011 0.000 0.260 210 G C -0.042 174.876 174.900 0.030 0.000 0.977 210 G CA 0.655 45.782 45.100 0.045 0.000 0.641 210 G HN 0.662 nan 8.290 nan 0.000 0.533 211 Q N 1.011 120.823 119.800 0.021 0.000 2.290 211 Q HA 0.494 4.840 4.340 0.011 0.000 0.259 211 Q C -0.375 175.621 176.000 -0.007 0.000 0.941 211 Q CA -0.689 55.118 55.803 0.007 0.000 0.912 211 Q CB 0.867 29.611 28.738 0.009 0.000 1.244 211 Q HN 0.221 nan 8.270 nan 0.000 0.441 212 D N 3.598 123.985 120.400 -0.022 0.000 2.425 212 D HA -0.029 4.617 4.640 0.011 0.000 0.247 212 D C 0.704 177.000 176.300 -0.007 0.000 1.147 212 D CA 0.334 54.312 54.000 -0.036 0.000 0.879 212 D CB 1.014 41.781 40.800 -0.056 0.000 1.179 212 D HN 0.756 nan 8.370 nan 0.000 0.456 213 L N 3.302 124.536 121.223 0.018 0.000 2.362 213 L HA -0.104 4.242 4.340 0.011 0.000 0.219 213 L C 1.220 178.123 176.870 0.055 0.000 1.134 213 L CA 0.568 55.439 54.840 0.052 0.000 0.807 213 L CB -0.289 41.839 42.059 0.116 0.000 0.927 213 L HN 0.573 nan 8.230 nan 0.000 0.447 214 K N -0.008 120.424 120.400 0.054 0.000 3.035 214 K HA -0.204 4.122 4.320 0.011 0.000 0.262 214 K C -0.075 176.517 176.600 -0.013 0.000 1.024 214 K CA 0.631 56.926 56.287 0.014 0.000 0.748 214 K CB -1.619 30.876 32.500 -0.008 0.000 1.247 214 K HN 0.362 nan 8.250 nan 0.000 0.482 215 M N 0.449 120.037 119.600 -0.021 0.000 2.368 215 M HA 0.145 4.631 4.480 0.011 0.000 0.311 215 M C 0.528 176.679 176.300 -0.249 0.000 1.168 215 M CA -0.745 54.457 55.300 -0.163 0.000 1.044 215 M CB 0.625 33.065 32.600 -0.268 0.000 1.506 215 M HN -0.016 nan 8.290 nan 0.000 0.475 216 D N 1.207 121.464 120.400 -0.238 0.000 2.472 216 D HA -0.030 4.616 4.640 0.011 0.000 0.248 216 D C 1.020 177.091 176.300 -0.382 0.000 1.174 216 D CA -0.174 53.693 54.000 -0.221 0.000 0.883 216 D CB 0.852 41.553 40.800 -0.164 0.000 1.149 216 D HN 0.793 nan 8.370 nan 0.000 0.488 217 c N 3.748 122.188 118.600 -0.266 0.000 2.422 217 c HA 0.024 4.600 4.570 0.011 0.000 0.286 217 c C 2.065 176.058 174.090 -0.161 0.000 1.412 217 c CA -0.195 55.979 56.329 -0.258 0.000 1.786 217 c CB -0.631 41.923 42.510 0.073 0.000 1.835 217 c HN 0.600 nan 8.230 nan 0.000 0.533 218 K N 0.923 121.258 120.400 -0.109 0.000 2.147 218 K HA -0.107 4.219 4.320 0.011 0.000 0.205 218 K C 2.114 178.697 176.600 -0.029 0.000 1.049 218 K CA 1.437 57.728 56.287 0.007 0.000 0.936 218 K CB -0.150 32.380 32.500 0.050 0.000 0.722 218 K HN 0.572 nan 8.250 nan 0.000 0.446 219 E N 0.089 120.162 120.200 -0.211 0.000 2.204 219 E HA -0.181 4.175 4.350 0.011 0.000 0.195 219 E C 1.789 178.362 176.600 -0.045 0.000 0.990 219 E CA 1.247 57.536 56.400 -0.185 0.000 0.821 219 E CB -0.238 29.283 29.700 -0.299 0.000 0.750 219 E HN 0.552 nan 8.360 nan 0.000 0.477 220 Y N 0.738 121.061 120.300 0.037 0.000 2.352 220 Y HA -0.032 4.524 4.550 0.011 0.000 0.292 220 Y C 1.427 177.351 175.900 0.040 0.000 1.136 220 Y CA 0.380 58.496 58.100 0.026 0.000 1.227 220 Y CB 0.193 38.654 38.460 0.000 0.000 0.991 220 Y HN 0.012 nan 8.280 nan 0.000 0.545 221 N N -0.975 117.846 118.700 0.201 0.000 2.351 221 N HA -0.002 4.745 4.740 0.011 0.000 0.254 221 N C -1.234 174.364 175.510 0.146 0.000 1.241 221 N CA -0.069 53.081 53.050 0.167 0.000 0.883 221 N CB 0.295 38.895 38.487 0.188 0.000 1.202 221 N HN 0.200 nan 8.380 nan 0.000 0.512 222 Y N 2.942 123.189 120.300 -0.088 0.000 2.404 222 Y HA 0.164 4.719 4.550 0.008 0.000 0.344 222 Y C 0.703 176.460 175.900 -0.239 0.000 0.970 222 Y CA -1.077 56.825 58.100 -0.329 0.000 1.180 222 Y CB 0.588 38.828 38.460 -0.367 0.000 1.138 222 Y HN 0.009 nan 8.280 nan 0.000 0.510 223 D N 3.909 123.930 120.400 -0.632 0.000 2.349 223 D HA 0.084 4.730 4.640 0.011 0.000 0.214 223 D C -0.488 175.831 176.300 0.031 0.000 1.063 223 D CA 0.122 53.851 54.000 -0.452 0.000 0.847 223 D CB 0.171 40.733 40.800 -0.396 0.000 0.933 223 D HN 0.629 nan 8.370 nan 0.000 0.513 224 K N -1.994 118.408 120.400 0.004 0.000 2.615 224 K HA 0.591 4.917 4.320 0.011 0.000 0.291 224 K C -1.521 175.096 176.600 0.028 0.000 1.017 224 K CA -0.866 55.482 56.287 0.102 0.000 0.882 224 K CB 1.275 33.850 32.500 0.126 0.000 1.522 224 K HN -0.191 nan 8.250 nan 0.000 0.412 225 S N 0.973 116.711 115.700 0.064 0.000 2.532 225 S HA 0.673 5.149 4.470 0.011 0.000 0.299 225 S C -0.618 174.003 174.600 0.036 0.000 1.105 225 S CA -0.850 57.369 58.200 0.031 0.000 1.018 225 S CB 0.595 63.830 63.200 0.058 0.000 1.021 225 S HN 0.587 nan 8.310 nan 0.000 0.483 226 I N -0.691 119.878 120.570 -0.003 0.000 2.969 226 I HA 0.786 4.962 4.170 0.011 0.000 0.307 226 I C -1.327 174.854 176.117 0.107 0.000 1.149 226 I CA -1.275 60.051 61.300 0.044 0.000 1.008 226 I CB 1.883 39.820 38.000 -0.106 0.000 1.232 226 I HN 0.255 nan 8.210 nan 0.000 0.435 227 V N 2.627 122.672 119.914 0.218 0.000 2.370 227 V HA 0.403 4.529 4.120 0.011 0.000 0.279 227 V C -0.899 175.356 176.094 0.267 0.000 1.029 227 V CA 0.062 62.507 62.300 0.242 0.000 0.870 227 V CB 0.988 32.972 31.823 0.268 0.000 0.984 227 V HN 0.748 nan 8.190 nan 0.000 0.451 228 D N 2.954 123.463 120.400 0.183 0.000 2.346 228 D HA 0.196 4.842 4.640 0.011 0.000 0.255 228 D C 1.130 177.498 176.300 0.113 0.000 1.276 228 D CA -0.047 54.041 54.000 0.147 0.000 0.941 228 D CB 1.746 42.603 40.800 0.096 0.000 1.199 228 D HN 0.493 nan 8.370 nan 0.000 0.537 229 S N 1.179 116.934 115.700 0.093 0.000 2.469 229 S HA -0.035 4.441 4.470 0.011 0.000 0.238 229 S C 1.800 176.436 174.600 0.060 0.000 0.998 229 S CA 0.800 59.037 58.200 0.062 0.000 0.957 229 S CB 0.018 63.215 63.200 -0.005 0.000 0.764 229 S HN 0.382 nan 8.310 nan 0.000 0.514 230 G N 0.205 109.030 108.800 0.041 0.000 2.985 230 G HA2 0.286 4.253 3.960 0.011 0.000 0.209 230 G HA3 0.286 4.253 3.960 0.011 0.000 0.209 230 G C 0.143 175.057 174.900 0.024 0.000 1.165 230 G CA 0.092 45.195 45.100 0.006 0.000 0.776 230 G HN 0.492 nan 8.290 nan 0.000 0.541 231 T N -0.153 114.432 114.554 0.053 0.000 2.829 231 T HA 0.385 4.742 4.350 0.011 0.000 0.280 231 T C 1.176 175.914 174.700 0.062 0.000 0.999 231 T CA -0.390 61.740 62.100 0.049 0.000 0.983 231 T CB 2.064 70.956 68.868 0.041 0.000 0.968 231 T HN -0.064 nan 8.240 nan 0.000 0.446 232 T N 2.904 117.492 114.554 0.056 0.000 2.732 232 T HA -0.007 4.349 4.350 0.011 0.000 0.261 232 T C 1.068 175.802 174.700 0.056 0.000 1.040 232 T CA 0.961 63.101 62.100 0.066 0.000 1.145 232 T CB -0.109 68.791 68.868 0.053 0.000 0.866 232 T HN 0.397 nan 8.240 nan 0.000 0.427 233 N N 1.288 120.005 118.700 0.028 0.000 2.483 233 N HA 0.323 5.070 4.740 0.011 0.000 0.269 233 N C -0.675 174.840 175.510 0.007 0.000 1.209 233 N CA -0.652 52.401 53.050 0.004 0.000 0.969 233 N CB 0.286 38.755 38.487 -0.030 0.000 1.173 233 N HN 0.103 nan 8.380 nan 0.000 0.475 234 L N 1.521 122.740 121.223 -0.007 0.000 2.418 234 L HA 0.191 4.537 4.340 0.011 0.000 0.274 234 L C -0.167 176.688 176.870 -0.025 0.000 1.135 234 L CA 0.373 55.206 54.840 -0.012 0.000 0.870 234 L CB -0.135 41.909 42.059 -0.024 0.000 1.154 234 L HN 0.369 nan 8.230 nan 0.000 0.462 235 R N 6.272 126.763 120.500 -0.016 0.000 2.494 235 R HA 0.671 5.018 4.340 0.011 0.000 0.305 235 R C -1.294 175.006 176.300 0.001 0.000 0.959 235 R CA -0.789 55.297 56.100 -0.023 0.000 0.864 235 R CB 1.458 31.730 30.300 -0.048 0.000 1.159 235 R HN 0.606 nan 8.270 nan 0.000 0.446 236 L N 3.623 124.873 121.223 0.044 0.000 2.362 236 L HA 0.525 4.871 4.340 0.011 0.000 0.271 236 L C -2.337 174.585 176.870 0.087 0.000 1.002 236 L CA -2.743 52.153 54.840 0.095 0.000 0.818 236 L CB 2.295 44.464 42.059 0.183 0.000 1.298 236 L HN 0.261 nan 8.230 nan 0.000 0.420 237 P HA -0.027 nan 4.420 nan 0.000 0.266 237 P C 0.302 177.682 177.300 0.133 0.000 1.193 237 P CA -0.103 63.045 63.100 0.081 0.000 0.770 237 P CB 0.679 32.451 31.700 0.119 0.000 0.836 238 K N 3.461 123.923 120.400 0.104 0.000 2.032 238 K HA -0.283 4.043 4.320 0.011 0.000 0.218 238 K C 1.428 178.133 176.600 0.176 0.000 1.054 238 K CA 2.111 58.476 56.287 0.131 0.000 0.941 238 K CB -0.202 32.351 32.500 0.089 0.000 0.720 238 K HN 0.281 nan 8.250 nan 0.000 0.449 239 K N 0.017 120.489 120.400 0.121 0.000 2.097 239 K HA -0.101 4.225 4.320 0.011 0.000 0.206 239 K C 2.086 178.740 176.600 0.091 0.000 1.049 239 K CA 1.515 57.850 56.287 0.080 0.000 0.933 239 K CB -0.011 32.502 32.500 0.022 0.000 0.717 239 K HN 0.054 nan 8.250 nan 0.000 0.442 240 V N 1.003 120.994 119.914 0.127 0.000 2.379 240 V HA -0.209 3.917 4.120 0.011 0.000 0.245 240 V C 1.950 178.127 176.094 0.137 0.000 1.044 240 V CA 1.445 63.835 62.300 0.149 0.000 1.036 240 V CB -0.537 31.416 31.823 0.218 0.000 0.664 240 V HN 0.206 nan 8.190 nan 0.000 0.453 241 F N 1.555 121.530 119.950 0.042 0.000 2.126 241 F HA -0.219 4.313 4.527 0.009 0.000 0.299 241 F C 2.338 178.156 175.800 0.029 0.000 1.096 241 F CA 2.228 60.250 58.000 0.036 0.000 1.255 241 F CB -0.197 38.827 39.000 0.040 0.000 0.997 241 F HN 0.220 nan 8.300 nan 0.000 0.479 242 E N 0.192 120.418 120.200 0.044 0.000 2.047 242 E HA -0.169 4.188 4.350 0.011 0.000 0.191 242 E C 2.406 178.914 176.600 -0.154 0.000 0.987 242 E CA 1.021 57.374 56.400 -0.078 0.000 0.799 242 E CB -0.487 29.243 29.700 0.050 0.000 0.752 242 E HN 0.495 nan 8.360 nan 0.000 0.449 243 A N 1.482 124.256 122.820 -0.077 0.000 1.902 243 A HA -0.145 4.182 4.320 0.011 0.000 0.217 243 A C 2.369 179.881 177.584 -0.121 0.000 1.181 243 A CA 1.780 53.773 52.037 -0.075 0.000 0.623 243 A CB -0.637 18.355 19.000 -0.014 0.000 0.818 243 A HN 0.296 nan 8.150 nan 0.000 0.443 244 A N -0.693 122.039 122.820 -0.147 0.000 1.898 244 A HA 0.054 4.380 4.320 0.011 0.000 0.216 244 A C 2.219 179.653 177.584 -0.249 0.000 1.181 244 A CA 1.636 53.575 52.037 -0.163 0.000 0.620 244 A CB -0.892 18.024 19.000 -0.141 0.000 0.819 244 A HN 0.374 nan 8.150 nan 0.000 0.442 245 V N 0.472 120.132 119.914 -0.424 0.000 2.343 245 V HA -0.278 3.848 4.120 0.011 0.000 0.247 245 V C 2.542 178.317 176.094 -0.532 0.000 1.051 245 V CA 2.384 64.350 62.300 -0.556 0.000 1.036 245 V CB -0.677 30.694 31.823 -0.754 0.000 0.654 245 V HN 0.704 nan 8.190 nan 0.000 0.451 246 K N -0.104 120.073 120.400 -0.371 0.000 2.063 246 K HA -0.225 4.101 4.320 0.011 0.000 0.208 246 K C 2.456 178.924 176.600 -0.220 0.000 1.048 246 K CA 1.919 58.038 56.287 -0.279 0.000 0.928 246 K CB -0.295 32.099 32.500 -0.177 0.000 0.713 246 K HN 0.405 nan 8.250 nan 0.000 0.442 247 S N 0.250 115.846 115.700 -0.172 0.000 2.387 247 S HA -0.015 4.461 4.470 0.011 0.000 0.226 247 S C 1.852 176.402 174.600 -0.083 0.000 1.026 247 S CA 0.830 58.969 58.200 -0.101 0.000 0.972 247 S CB -0.160 63.001 63.200 -0.065 0.000 0.814 247 S HN 0.351 nan 8.310 nan 0.000 0.477 248 I N 0.893 121.390 120.570 -0.122 0.000 2.439 248 I HA -0.105 4.071 4.170 0.011 0.000 0.251 248 I C 2.491 178.566 176.117 -0.070 0.000 1.139 248 I CA 0.898 62.190 61.300 -0.013 0.000 1.438 248 I CB -0.220 37.816 38.000 0.059 0.000 1.085 248 I HN 0.234 nan 8.210 nan 0.000 0.427 249 K N 1.144 121.317 120.400 -0.379 0.000 2.026 249 K HA -0.149 4.177 4.320 0.011 0.000 0.208 249 K C 2.331 178.896 176.600 -0.058 0.000 1.048 249 K CA 1.592 57.688 56.287 -0.319 0.000 0.929 249 K CB -0.299 31.888 32.500 -0.522 0.000 0.713 249 K HN 0.277 nan 8.250 nan 0.000 0.439 250 A N 1.485 124.255 122.820 -0.082 0.000 1.908 250 A HA -0.188 4.139 4.320 0.011 0.000 0.218 250 A C 2.341 179.930 177.584 0.008 0.000 1.181 250 A CA 2.100 54.120 52.037 -0.028 0.000 0.627 250 A CB -0.731 18.245 19.000 -0.039 0.000 0.818 250 A HN 0.378 nan 8.150 nan 0.000 0.445 251 A N -0.210 122.622 122.820 0.020 0.000 1.968 251 A HA 0.039 4.365 4.320 0.011 0.000 0.217 251 A C 2.150 179.742 177.584 0.012 0.000 1.169 251 A CA 1.886 53.944 52.037 0.035 0.000 0.638 251 A CB -0.555 18.489 19.000 0.074 0.000 0.812 251 A HN 1.039 nan 8.150 nan 0.000 0.446 252 S N -0.285 115.435 115.700 0.033 0.000 2.582 252 S HA 0.079 4.555 4.470 0.011 0.000 0.234 252 S C 1.402 176.091 174.600 0.149 0.000 0.961 252 S CA 0.596 58.793 58.200 -0.004 0.000 0.953 252 S CB -0.357 62.798 63.200 -0.075 0.000 0.800 252 S HN 0.705 nan 8.310 nan 0.000 0.471 253 S N 2.238 118.004 115.700 0.109 0.000 2.440 253 S HA -0.194 4.282 4.470 0.011 0.000 0.238 253 S C 1.998 176.637 174.600 0.066 0.000 1.010 253 S CA 1.496 59.764 58.200 0.114 0.000 0.972 253 S CB -1.643 61.594 63.200 0.061 0.000 0.774 253 S HN 0.782 nan 8.310 nan 0.000 0.501 254 T N -0.256 114.314 114.554 0.025 0.000 2.849 254 T HA -0.044 4.312 4.350 0.011 0.000 0.270 254 T C 0.627 175.309 174.700 -0.030 0.000 1.066 254 T CA 0.947 63.042 62.100 -0.008 0.000 1.130 254 T CB -0.457 68.393 68.868 -0.029 0.000 0.864 254 T HN 0.584 nan 8.240 nan 0.000 0.481 255 E N 0.545 120.722 120.200 -0.038 0.000 2.235 255 E HA 0.538 4.894 4.350 0.011 0.000 0.265 255 E C -0.832 175.603 176.600 -0.275 0.000 0.940 255 E CA -0.884 55.409 56.400 -0.177 0.000 0.819 255 E CB 2.074 31.631 29.700 -0.239 0.000 1.206 255 E HN 0.214 nan 8.360 nan 0.000 0.409 256 K N 1.633 121.776 120.400 -0.428 0.000 2.207 256 K HA 0.489 4.815 4.320 0.011 0.000 0.255 256 K C -1.511 174.725 176.600 -0.606 0.000 0.941 256 K CA -0.408 55.699 56.287 -0.301 0.000 0.825 256 K CB 0.769 33.199 32.500 -0.118 0.000 1.119 256 K HN 0.264 nan 8.250 nan 0.000 0.430 257 F N 2.223 122.178 119.950 0.008 0.000 2.593 257 F HA 0.433 4.966 4.527 0.010 0.000 0.320 257 F C -1.950 173.828 175.800 -0.037 0.000 1.060 257 F CA -2.441 55.465 58.000 -0.158 0.000 0.940 257 F CB 1.099 39.855 39.000 -0.408 0.000 1.268 257 F HN 0.434 nan 8.300 nan 0.000 0.475 258 P HA 0.057 nan 4.420 nan 0.000 0.268 258 P C 0.103 177.538 177.300 0.224 0.000 1.205 258 P CA 0.136 63.317 63.100 0.134 0.000 0.771 258 P CB 0.727 32.478 31.700 0.084 0.000 0.858 259 D N 1.928 122.481 120.400 0.255 0.000 2.312 259 D HA -0.074 4.572 4.640 0.011 0.000 0.211 259 D C 1.939 178.407 176.300 0.280 0.000 0.964 259 D CA 1.389 55.601 54.000 0.353 0.000 0.877 259 D CB -0.462 40.503 40.800 0.275 0.000 0.924 259 D HN 0.477 nan 8.370 nan 0.000 0.515 260 G N -0.835 108.081 108.800 0.193 0.000 2.598 260 G HA2 -0.195 3.771 3.960 0.011 0.000 0.215 260 G HA3 -0.195 3.771 3.960 0.011 0.000 0.215 260 G C 1.259 176.245 174.900 0.143 0.000 1.131 260 G CA 0.293 45.486 45.100 0.154 0.000 0.785 260 G HN 0.356 nan 8.290 nan 0.000 0.539 261 F N 0.280 120.201 119.950 -0.048 0.000 2.146 261 F HA 0.044 4.577 4.527 0.010 0.000 0.298 261 F C 2.091 177.777 175.800 -0.189 0.000 1.096 261 F CA 0.931 58.813 58.000 -0.196 0.000 1.275 261 F CB -0.230 38.512 39.000 -0.430 0.000 1.008 261 F HN 0.216 nan 8.300 nan 0.000 0.480 262 W N 0.523 121.745 121.300 -0.129 0.000 2.525 262 W HA 0.005 4.671 4.660 0.010 0.000 0.259 262 W C 1.705 178.301 176.519 0.127 0.000 1.253 262 W CA 0.327 57.506 57.345 -0.277 0.000 1.262 262 W CB -0.306 29.067 29.460 -0.146 0.000 1.122 262 W HN 0.009 nan 8.180 nan 0.000 0.607 263 L N 0.037 121.432 121.223 0.287 0.000 2.592 263 L HA 0.300 4.646 4.340 0.011 0.000 0.227 263 L C 1.858 178.821 176.870 0.154 0.000 1.127 263 L CA 0.721 55.709 54.840 0.246 0.000 0.884 263 L CB -0.688 41.476 42.059 0.176 0.000 1.065 263 L HN 0.243 nan 8.230 nan 0.000 0.457 264 G N 0.151 109.013 108.800 0.104 0.000 2.157 264 G HA2 -0.265 3.701 3.960 0.011 0.000 0.239 264 G HA3 -0.265 3.701 3.960 0.011 0.000 0.239 264 G C 0.657 175.585 174.900 0.046 0.000 0.982 264 G CA 0.543 45.678 45.100 0.057 0.000 0.650 264 G HN 0.447 nan 8.290 nan 0.000 0.527 265 E N -0.041 120.195 120.200 0.059 0.000 2.035 265 E HA 0.123 4.480 4.350 0.011 0.000 0.191 265 E C 1.135 177.780 176.600 0.076 0.000 0.966 265 E CA 0.334 56.772 56.400 0.063 0.000 0.823 265 E CB -0.017 29.723 29.700 0.067 0.000 0.791 265 E HN 0.623 nan 8.360 nan 0.000 0.459 266 Q N 1.899 121.760 119.800 0.101 0.000 2.296 266 Q HA 0.229 4.575 4.340 0.011 0.000 0.262 266 Q C -0.366 175.751 176.000 0.194 0.000 0.981 266 Q CA -0.303 55.570 55.803 0.116 0.000 0.905 266 Q CB 0.683 29.488 28.738 0.112 0.000 1.186 266 Q HN 0.221 nan 8.270 nan 0.000 0.399 267 L N -0.138 121.165 121.223 0.134 0.000 2.375 267 L HA 0.677 5.023 4.340 0.011 0.000 0.271 267 L C -0.233 176.661 176.870 0.040 0.000 1.107 267 L CA -0.973 53.963 54.840 0.159 0.000 0.806 267 L CB 0.616 42.720 42.059 0.076 0.000 1.146 267 L HN 0.298 nan 8.230 nan 0.000 0.447 268 V N 2.697 122.590 119.914 -0.034 0.000 2.630 268 V HA 0.592 4.719 4.120 0.011 0.000 0.305 268 V C -0.324 175.506 176.094 -0.439 0.000 1.046 268 V CA -0.274 61.798 62.300 -0.380 0.000 0.934 268 V CB 1.605 32.994 31.823 -0.723 0.000 1.003 268 V HN 1.077 nan 8.190 nan 0.000 0.451 269 c N 5.372 123.617 118.600 -0.592 0.000 2.667 269 c HA 0.745 5.322 4.570 0.011 0.000 0.323 269 c C -0.815 172.904 174.090 -0.618 0.000 1.214 269 c CA -1.075 55.003 56.329 -0.419 0.000 1.721 269 c CB 1.488 43.864 42.510 -0.224 0.000 2.275 269 c HN 0.915 nan 8.230 nan 0.000 0.491 270 W N 0.353 121.659 121.300 0.010 0.000 3.031 270 W HA 0.412 5.079 4.660 0.010 0.000 0.337 270 W C -0.313 176.203 176.519 -0.005 0.000 1.187 270 W CA -0.499 56.841 57.345 -0.008 0.000 1.166 270 W CB 1.107 30.562 29.460 -0.008 0.000 1.437 270 W HN 0.715 nan 8.180 nan 0.000 0.551 271 Q N 1.601 121.535 119.800 0.224 0.000 2.283 271 Q HA 0.249 4.596 4.340 0.011 0.000 0.301 271 Q C 0.400 176.480 176.000 0.133 0.000 1.063 271 Q CA 0.174 56.053 55.803 0.127 0.000 0.952 271 Q CB 0.770 29.563 28.738 0.093 0.000 1.166 271 Q HN 0.441 nan 8.270 nan 0.000 0.381 272 A N 3.940 126.818 122.820 0.097 0.000 2.532 272 A HA 0.278 4.605 4.320 0.011 0.000 0.269 272 A C 1.189 178.835 177.584 0.102 0.000 1.079 272 A CA 0.883 52.979 52.037 0.099 0.000 0.800 272 A CB -1.096 17.944 19.000 0.066 0.000 1.000 272 A HN 1.311 nan 8.150 nan 0.000 0.522 273 G N 1.677 110.555 108.800 0.130 0.000 2.184 273 G HA2 -0.194 3.772 3.960 0.011 0.000 0.206 273 G HA3 -0.194 3.772 3.960 0.011 0.000 0.206 273 G C 0.768 175.715 174.900 0.078 0.000 0.995 273 G CA 0.807 45.977 45.100 0.116 0.000 0.651 273 G HN 1.962 nan 8.290 nan 0.000 0.511 274 T N -1.033 113.556 114.554 0.057 0.000 3.092 274 T HA 0.392 4.749 4.350 0.011 0.000 0.258 274 T C 0.855 175.431 174.700 -0.206 0.000 1.031 274 T CA 0.865 62.953 62.100 -0.020 0.000 0.925 274 T CB 0.317 69.201 68.868 0.026 0.000 1.036 274 T HN 0.348 nan 8.240 nan 0.000 0.544 275 T N 6.041 120.435 114.554 -0.266 0.000 2.822 275 T HA 0.142 4.498 4.350 0.011 0.000 0.288 275 T C -2.223 171.924 174.700 -0.921 0.000 0.991 275 T CA -0.489 61.117 62.100 -0.823 0.000 1.176 275 T CB 0.509 68.810 68.868 -0.945 0.000 0.951 275 T HN 0.264 nan 8.240 nan 0.000 0.526 276 P HA 0.127 nan 4.420 nan 0.000 0.237 276 P C 0.170 177.296 177.300 -0.289 0.000 1.788 276 P CA -0.367 62.408 63.100 -0.541 0.000 1.061 276 P CB -0.223 31.168 31.700 -0.515 0.000 1.967 277 W N 2.363 123.635 121.300 -0.047 0.000 2.342 277 W HA -0.254 4.412 4.660 0.010 0.000 0.297 277 W C 2.089 178.731 176.519 0.204 0.000 1.213 277 W CA 1.351 58.754 57.345 0.096 0.000 1.251 277 W CB -1.173 28.312 29.460 0.043 0.000 1.136 277 W HN 0.328 nan 8.180 nan 0.000 0.526 278 N N 1.556 120.497 118.700 0.402 0.000 2.364 278 N HA -0.190 4.557 4.740 0.011 0.000 0.183 278 N C 1.445 177.098 175.510 0.239 0.000 1.022 278 N CA 1.786 55.086 53.050 0.417 0.000 0.883 278 N CB -0.972 37.622 38.487 0.179 0.000 0.965 278 N HN 0.378 nan 8.380 nan 0.000 0.438 279 I N -4.276 116.322 120.570 0.047 0.000 3.684 279 I HA 0.294 4.470 4.170 0.011 0.000 0.304 279 I C -0.639 175.351 176.117 -0.210 0.000 1.278 279 I CA -0.366 60.861 61.300 -0.121 0.000 1.272 279 I CB -0.188 37.646 38.000 -0.278 0.000 1.029 279 I HN -0.160 nan 8.210 nan 0.000 0.458 280 F N 4.065 124.153 119.950 0.229 0.000 2.415 280 F HA 0.572 5.105 4.527 0.010 0.000 0.348 280 F C -2.102 173.876 175.800 0.296 0.000 1.119 280 F CA -2.953 55.229 58.000 0.303 0.000 1.069 280 F CB 0.671 39.863 39.000 0.320 0.000 1.124 280 F HN -0.141 nan 8.300 nan 0.000 0.472 281 P HA 0.155 nan 4.420 nan 0.000 0.274 281 P C -0.639 176.868 177.300 0.345 0.000 1.237 281 P CA -0.266 63.025 63.100 0.318 0.000 0.793 281 P CB 1.242 33.081 31.700 0.230 0.000 0.977 282 V N -0.349 119.688 119.914 0.204 0.000 2.732 282 V HA 0.440 4.566 4.120 0.011 0.000 0.297 282 V C 0.188 176.365 176.094 0.138 0.000 1.060 282 V CA -0.531 61.870 62.300 0.168 0.000 1.038 282 V CB 0.233 32.093 31.823 0.061 0.000 1.003 282 V HN 0.275 nan 8.190 nan 0.000 0.481 283 I N 3.132 123.778 120.570 0.126 0.000 2.378 283 I HA 0.426 4.602 4.170 0.011 0.000 0.291 283 I C 0.100 176.199 176.117 -0.029 0.000 0.992 283 I CA -0.095 61.222 61.300 0.029 0.000 1.154 283 I CB 1.875 39.870 38.000 -0.007 0.000 1.315 283 I HN 0.683 nan 8.210 nan 0.000 0.448 284 S N 7.214 122.868 115.700 -0.077 0.000 2.433 284 S HA 0.571 5.048 4.470 0.011 0.000 0.310 284 S C -0.330 174.140 174.600 -0.216 0.000 1.097 284 S CA -0.609 57.480 58.200 -0.186 0.000 1.103 284 S CB 0.865 63.941 63.200 -0.206 0.000 0.992 284 S HN 0.352 nan 8.310 nan 0.000 0.469 285 L N 4.031 125.057 121.223 -0.328 0.000 2.265 285 L HA 0.459 4.805 4.340 0.011 0.000 0.289 285 L C -1.128 175.444 176.870 -0.497 0.000 1.033 285 L CA -0.748 53.885 54.840 -0.345 0.000 0.814 285 L CB 0.395 42.246 42.059 -0.347 0.000 1.203 285 L HN 0.597 nan 8.230 nan 0.000 0.423 286 Y N 4.028 124.030 120.300 -0.496 0.000 2.327 286 Y HA 0.470 5.026 4.550 0.010 0.000 0.336 286 Y C 0.166 175.732 175.900 -0.557 0.000 1.035 286 Y CA -0.315 57.450 58.100 -0.558 0.000 1.165 286 Y CB 1.042 39.218 38.460 -0.474 0.000 1.181 286 Y HN 0.374 nan 8.280 nan 0.000 0.494 287 L N 4.338 125.140 121.223 -0.702 0.000 2.334 287 L HA 0.481 4.828 4.340 0.011 0.000 0.273 287 L C 0.106 176.718 176.870 -0.431 0.000 1.013 287 L CA -1.100 53.362 54.840 -0.630 0.000 0.816 287 L CB 1.689 43.200 42.059 -0.913 0.000 1.278 287 L HN 0.619 nan 8.230 nan 0.000 0.431 288 M N 1.559 121.072 119.600 -0.146 0.000 2.251 288 M HA 0.205 4.691 4.480 0.011 0.000 0.343 288 M C 0.459 176.843 176.300 0.140 0.000 1.245 288 M CA 0.386 55.694 55.300 0.013 0.000 1.061 288 M CB 0.727 33.361 32.600 0.058 0.000 1.723 288 M HN 0.726 nan 8.290 nan 0.000 0.449 289 G N 3.391 112.330 108.800 0.231 0.000 2.543 289 G HA2 0.254 4.220 3.960 0.011 0.000 0.267 289 G HA3 0.254 4.220 3.960 0.011 0.000 0.267 289 G C -0.035 175.036 174.900 0.286 0.000 1.406 289 G CA -0.337 45.004 45.100 0.401 0.000 1.048 289 G HN 0.880 nan 8.290 nan 0.000 0.548 290 E N -1.648 118.714 120.200 0.270 0.000 2.415 290 E HA 0.134 4.491 4.350 0.011 0.000 0.197 290 E C 0.818 177.493 176.600 0.124 0.000 1.007 290 E CA 0.073 56.576 56.400 0.171 0.000 0.890 290 E CB 0.735 30.513 29.700 0.130 0.000 0.891 290 E HN 0.299 nan 8.360 nan 0.000 0.496 291 V N -1.817 118.182 119.914 0.141 0.000 3.113 291 V HA 0.424 4.550 4.120 0.011 0.000 0.316 291 V C 0.153 176.309 176.094 0.104 0.000 1.125 291 V CA -1.060 61.303 62.300 0.105 0.000 1.026 291 V CB 1.622 33.503 31.823 0.097 0.000 1.080 291 V HN -0.189 nan 8.190 nan 0.000 0.444 292 T N 3.237 117.838 114.554 0.078 0.000 2.934 292 T HA 0.142 4.498 4.350 0.011 0.000 0.306 292 T C 0.676 175.422 174.700 0.077 0.000 1.042 292 T CA 1.038 63.179 62.100 0.069 0.000 1.145 292 T CB -0.448 68.450 68.868 0.051 0.000 0.982 292 T HN 1.029 nan 8.240 nan 0.000 0.544 293 N N 1.166 119.909 118.700 0.073 0.000 2.681 293 N HA -0.156 4.590 4.740 0.011 0.000 0.250 293 N C -0.178 175.393 175.510 0.101 0.000 1.133 293 N CA 0.895 53.989 53.050 0.074 0.000 0.732 293 N CB -0.599 37.923 38.487 0.058 0.000 1.107 293 N HN 0.729 nan 8.380 nan 0.000 0.559 294 Q N 0.632 120.510 119.800 0.130 0.000 2.337 294 Q HA 0.594 4.940 4.340 0.011 0.000 0.266 294 Q C -0.460 175.667 176.000 0.212 0.000 1.023 294 Q CA -0.277 55.635 55.803 0.182 0.000 0.829 294 Q CB 1.846 30.710 28.738 0.209 0.000 1.306 294 Q HN 0.300 nan 8.270 nan 0.000 0.449 295 S N 2.534 118.379 115.700 0.241 0.000 2.806 295 S HA 0.890 5.366 4.470 0.011 0.000 0.306 295 S C -0.723 174.051 174.600 0.291 0.000 1.167 295 S CA -0.652 57.670 58.200 0.204 0.000 0.847 295 S CB 1.316 64.567 63.200 0.085 0.000 1.216 295 S HN 0.592 nan 8.310 nan 0.000 0.532 296 F N -1.376 118.569 119.950 -0.008 0.000 2.685 296 F HA 0.867 5.401 4.527 0.011 0.000 0.315 296 F C -0.785 174.739 175.800 -0.461 0.000 1.126 296 F CA -1.312 56.541 58.000 -0.245 0.000 0.950 296 F CB 1.317 39.999 39.000 -0.530 0.000 1.360 296 F HN 0.947 nan 8.300 nan 0.000 0.469 297 R N 2.155 122.305 120.500 -0.584 0.000 2.740 297 R HA 0.842 5.189 4.340 0.011 0.000 0.282 297 R C -1.374 174.596 176.300 -0.550 0.000 0.969 297 R CA -0.920 54.603 56.100 -0.960 0.000 0.918 297 R CB 2.464 31.745 30.300 -1.699 0.000 1.175 297 R HN 0.989 nan 8.270 nan 0.000 0.464 298 I N -0.655 119.552 120.570 -0.605 0.000 2.441 298 I HA 0.500 4.676 4.170 0.011 0.000 0.295 298 I C -0.992 174.943 176.117 -0.303 0.000 0.994 298 I CA -0.763 60.245 61.300 -0.487 0.000 1.144 298 I CB 2.450 39.933 38.000 -0.862 0.000 1.314 298 I HN 0.511 nan 8.210 nan 0.000 0.445 299 T N 6.926 121.443 114.554 -0.062 0.000 2.779 299 T HA 0.555 4.911 4.350 0.011 0.000 0.280 299 T C -0.092 174.703 174.700 0.159 0.000 0.987 299 T CA -0.370 61.728 62.100 -0.002 0.000 0.966 299 T CB 1.317 70.169 68.868 -0.026 0.000 0.933 299 T HN 0.325 nan 8.240 nan 0.000 0.442 300 I N 4.024 124.665 120.570 0.119 0.000 2.359 300 I HA 0.389 4.566 4.170 0.011 0.000 0.294 300 I C 0.236 176.427 176.117 0.122 0.000 0.987 300 I CA -0.848 60.547 61.300 0.158 0.000 1.225 300 I CB 1.117 39.230 38.000 0.189 0.000 1.366 300 I HN 0.484 nan 8.210 nan 0.000 0.466 301 L N 7.665 128.896 121.223 0.013 0.000 2.421 301 L HA 0.333 4.679 4.340 0.011 0.000 0.263 301 L C -1.035 175.705 176.870 -0.217 0.000 1.122 301 L CA -1.432 53.358 54.840 -0.082 0.000 0.804 301 L CB 0.842 42.779 42.059 -0.204 0.000 1.150 301 L HN 0.345 nan 8.230 nan 0.000 0.457 302 P HA -0.175 nan 4.420 nan 0.000 0.219 302 P C 0.872 177.801 177.300 -0.618 0.000 1.146 302 P CA 1.140 63.709 63.100 -0.887 0.000 0.808 302 P CB 0.259 31.845 31.700 -0.191 0.000 0.779 303 Q N -0.363 119.073 119.800 -0.607 0.000 2.364 303 Q HA -0.127 4.220 4.340 0.011 0.000 0.209 303 Q C 2.298 178.125 176.000 -0.289 0.000 0.977 303 Q CA 1.327 56.728 55.803 -0.670 0.000 0.885 303 Q CB -0.560 27.661 28.738 -0.861 0.000 0.941 303 Q HN 0.469 nan 8.270 nan 0.000 0.464 304 Q N -1.421 118.232 119.800 -0.246 0.000 2.259 304 Q HA -0.049 4.297 4.340 0.011 0.000 0.201 304 Q C 0.957 176.970 176.000 0.022 0.000 0.938 304 Q CA 0.889 56.645 55.803 -0.077 0.000 0.872 304 Q CB 0.251 28.977 28.738 -0.020 0.000 0.971 304 Q HN 0.680 nan 8.270 nan 0.000 0.494 305 Y N -1.802 118.507 120.300 0.015 0.000 2.457 305 Y HA 0.393 4.949 4.550 0.011 0.000 0.263 305 Y C 0.132 176.045 175.900 0.021 0.000 1.164 305 Y CA -0.297 57.791 58.100 -0.019 0.000 1.274 305 Y CB 0.124 38.552 38.460 -0.053 0.000 1.097 305 Y HN -0.177 nan 8.280 nan 0.000 0.523 306 L N 3.273 124.492 121.223 -0.007 0.000 2.321 306 L HA 0.429 4.775 4.340 0.011 0.000 0.272 306 L C -0.045 176.987 176.870 0.269 0.000 1.050 306 L CA -0.490 54.428 54.840 0.129 0.000 0.893 306 L CB 0.907 42.914 42.059 -0.087 0.000 1.272 306 L HN 0.135 nan 8.230 nan 0.000 0.435 307 R N 5.457 126.125 120.500 0.280 0.000 2.265 307 R HA 0.334 4.680 4.340 0.011 0.000 0.314 307 R C -2.321 174.186 176.300 0.346 0.000 1.053 307 R CA -1.431 54.828 56.100 0.265 0.000 0.931 307 R CB 1.051 31.442 30.300 0.153 0.000 1.024 307 R HN 0.189 nan 8.270 nan 0.000 0.457 308 P HA 0.011 nan 4.420 nan 0.000 0.276 308 P C -0.841 176.470 177.300 0.019 0.000 1.243 308 P CA -0.111 63.058 63.100 0.115 0.000 0.768 308 P CB 1.119 32.898 31.700 0.133 0.000 0.856 309 V N 0.783 120.662 119.914 -0.058 0.000 2.604 309 V HA 0.437 4.564 4.120 0.011 0.000 0.305 309 V C 0.119 176.171 176.094 -0.069 0.000 1.043 309 V CA -1.101 61.178 62.300 -0.034 0.000 0.888 309 V CB 1.931 33.754 31.823 -0.001 0.000 0.995 309 V HN 0.322 nan 8.190 nan 0.000 0.429 310 E N 2.320 122.494 120.200 -0.045 0.000 2.480 310 E HA 0.026 4.382 4.350 0.011 0.000 0.258 310 E C -0.546 176.025 176.600 -0.047 0.000 0.984 310 E CA 0.205 56.578 56.400 -0.045 0.000 0.930 310 E CB 0.751 30.433 29.700 -0.030 0.000 0.936 310 E HN 0.854 nan 8.360 nan 0.000 0.466 311 D N 2.465 122.832 120.400 -0.055 0.000 2.371 311 D HA -0.020 4.626 4.640 0.011 0.000 0.256 311 D C 1.202 177.480 176.300 -0.036 0.000 1.193 311 D CA -0.283 53.686 54.000 -0.051 0.000 0.881 311 D CB 1.119 41.884 40.800 -0.057 0.000 1.143 311 D HN 0.216 nan 8.370 nan 0.000 0.473 312 V N 2.526 122.422 119.914 -0.030 0.000 2.626 312 V HA 0.091 4.217 4.120 0.011 0.000 0.252 312 V C 1.115 177.196 176.094 -0.022 0.000 1.067 312 V CA 0.927 63.214 62.300 -0.023 0.000 1.081 312 V CB -1.200 30.612 31.823 -0.018 0.000 0.686 312 V HN 0.556 nan 8.190 nan 0.000 0.468 313 A N 0.325 123.129 122.820 -0.027 0.000 2.346 313 A HA 0.374 4.700 4.320 0.011 0.000 0.252 313 A C 1.563 179.134 177.584 -0.022 0.000 1.089 313 A CA 0.611 52.633 52.037 -0.025 0.000 0.797 313 A CB 0.340 19.322 19.000 -0.030 0.000 1.047 313 A HN 0.388 nan 8.150 nan 0.000 0.494 314 T N 0.501 115.044 114.554 -0.018 0.000 2.977 314 T HA -0.029 4.328 4.350 0.011 0.000 0.271 314 T C 0.862 175.553 174.700 -0.015 0.000 1.105 314 T CA 1.459 63.550 62.100 -0.015 0.000 1.116 314 T CB -0.587 68.273 68.868 -0.012 0.000 0.878 314 T HN 0.570 nan 8.240 nan 0.000 0.509 315 S N 2.057 117.745 115.700 -0.019 0.000 2.531 315 S HA 0.181 4.657 4.470 0.011 0.000 0.279 315 S C 0.190 174.779 174.600 -0.019 0.000 1.305 315 S CA -0.324 57.866 58.200 -0.018 0.000 1.058 315 S CB 0.961 64.148 63.200 -0.023 0.000 0.899 315 S HN 0.506 nan 8.310 nan 0.000 0.493 316 Q N 2.381 122.175 119.800 -0.012 0.000 3.091 316 Q HA 0.170 4.517 4.340 0.011 0.000 0.301 316 Q C -0.720 175.278 176.000 -0.005 0.000 1.337 316 Q CA -0.293 55.504 55.803 -0.010 0.000 1.083 316 Q CB 0.167 28.904 28.738 -0.003 0.000 1.477 316 Q HN 0.545 nan 8.270 nan 0.000 0.537 317 D N 0.424 120.816 120.400 -0.015 0.000 2.466 317 D HA 0.168 4.814 4.640 0.011 0.000 0.262 317 D C -0.422 175.865 176.300 -0.022 0.000 1.177 317 D CA -0.339 53.660 54.000 -0.001 0.000 1.035 317 D CB 0.877 41.671 40.800 -0.010 0.000 1.105 317 D HN 0.083 nan 8.370 nan 0.000 0.551 318 D N 0.206 120.616 120.400 0.018 0.000 2.347 318 D HA 0.244 4.891 4.640 0.011 0.000 0.235 318 D C -0.494 175.693 176.300 -0.188 0.000 1.149 318 D CA -0.059 53.898 54.000 -0.072 0.000 0.850 318 D CB 0.345 41.243 40.800 0.163 0.000 1.061 318 D HN 0.126 nan 8.370 nan 0.000 0.487 319 c N 2.924 121.269 118.600 -0.424 0.000 2.493 319 c HA 0.631 5.207 4.570 0.011 0.000 0.326 319 c C -0.573 173.190 174.090 -0.546 0.000 1.200 319 c CA -0.782 55.346 56.329 -0.335 0.000 1.739 319 c CB 0.142 42.547 42.510 -0.176 0.000 2.300 319 c HN 0.525 nan 8.230 nan 0.000 0.500 320 Y N 0.075 120.431 120.300 0.092 0.000 2.553 320 Y HA 0.523 5.079 4.550 0.010 0.000 0.347 320 Y C 0.054 176.084 175.900 0.217 0.000 1.019 320 Y CA -0.911 57.290 58.100 0.168 0.000 1.032 320 Y CB 1.306 39.903 38.460 0.227 0.000 1.284 320 Y HN 0.445 nan 8.280 nan 0.000 0.466 321 K N 1.562 122.169 120.400 0.346 0.000 2.182 321 K HA 0.333 4.660 4.320 0.011 0.000 0.262 321 K C -1.268 175.464 176.600 0.219 0.000 0.957 321 K CA -0.900 55.536 56.287 0.249 0.000 0.842 321 K CB 1.492 34.073 32.500 0.135 0.000 1.099 321 K HN 0.510 nan 8.250 nan 0.000 0.438 322 F N 2.287 122.089 119.950 -0.247 0.000 2.557 322 F HA 0.056 4.589 4.527 0.009 0.000 0.384 322 F C 0.543 176.307 175.800 -0.060 0.000 1.057 322 F CA -0.355 57.454 58.000 -0.318 0.000 1.169 322 F CB 0.337 38.808 39.000 -0.881 0.000 1.070 322 F HN 0.622 nan 8.300 nan 0.000 0.554 323 A N 7.857 130.526 122.820 -0.253 0.000 2.684 323 A HA 0.403 4.729 4.320 0.011 0.000 0.288 323 A C 0.080 177.476 177.584 -0.314 0.000 1.337 323 A CA -0.272 51.657 52.037 -0.180 0.000 0.946 323 A CB -0.969 18.023 19.000 -0.013 0.000 1.093 323 A HN 0.603 nan 8.150 nan 0.000 0.543 324 I N 0.679 120.817 120.570 -0.720 0.000 2.406 324 I HA 0.338 4.514 4.170 0.011 0.000 0.290 324 I C -0.399 175.659 176.117 -0.099 0.000 0.999 324 I CA -0.219 60.808 61.300 -0.455 0.000 1.124 324 I CB 2.094 39.711 38.000 -0.638 0.000 1.289 324 I HN 0.071 nan 8.210 nan 0.000 0.441 325 S N 4.662 120.349 115.700 -0.023 0.000 2.566 325 S HA 0.374 4.850 4.470 0.011 0.000 0.298 325 S C -0.639 173.732 174.600 -0.380 0.000 1.083 325 S CA -0.685 57.425 58.200 -0.151 0.000 0.978 325 S CB 2.082 65.205 63.200 -0.128 0.000 1.073 325 S HN 0.606 nan 8.310 nan 0.000 0.491 326 Q N 1.255 120.519 119.800 -0.892 0.000 2.314 326 Q HA 0.455 4.802 4.340 0.011 0.000 0.258 326 Q C -0.549 175.260 176.000 -0.318 0.000 0.954 326 Q CA -0.049 55.274 55.803 -0.801 0.000 0.890 326 Q CB 0.780 28.936 28.738 -0.970 0.000 1.210 326 Q HN 0.626 nan 8.270 nan 0.000 0.410 327 S N 1.124 116.719 115.700 -0.175 0.000 2.600 327 S HA 0.448 4.924 4.470 0.011 0.000 0.300 327 S C -0.065 174.477 174.600 -0.097 0.000 1.087 327 S CA -0.179 57.951 58.200 -0.118 0.000 0.965 327 S CB 1.597 64.741 63.200 -0.093 0.000 1.089 327 S HN 0.716 nan 8.310 nan 0.000 0.496 328 S N 0.546 116.185 115.700 -0.101 0.000 2.629 328 S HA 0.150 4.627 4.470 0.011 0.000 0.236 328 S C 0.655 175.157 174.600 -0.164 0.000 1.010 328 S CA 0.375 58.510 58.200 -0.108 0.000 0.981 328 S CB -0.108 63.048 63.200 -0.074 0.000 0.919 328 S HN 0.879 nan 8.310 nan 0.000 0.514 329 T N -1.845 112.612 114.554 -0.162 0.000 3.288 329 T HA 0.631 4.988 4.350 0.011 0.000 0.293 329 T C 0.848 175.422 174.700 -0.211 0.000 1.008 329 T CA 0.081 62.069 62.100 -0.186 0.000 0.929 329 T CB 0.121 68.902 68.868 -0.144 0.000 1.152 329 T HN 1.302 nan 8.240 nan 0.000 0.517 330 G N 1.049 109.726 108.800 -0.205 0.000 2.566 330 G HA2 0.006 3.972 3.960 0.011 0.000 0.599 330 G HA3 0.006 3.972 3.960 0.011 0.000 0.599 330 G C -0.538 174.306 174.900 -0.092 0.000 1.292 330 G CA -0.660 44.346 45.100 -0.157 0.000 0.922 330 G HN 0.449 nan 8.290 nan 0.000 0.514 331 T N 0.212 114.738 114.554 -0.047 0.000 2.851 331 T HA 0.495 4.851 4.350 0.011 0.000 0.298 331 T C 0.334 175.004 174.700 -0.051 0.000 0.977 331 T CA 0.045 62.131 62.100 -0.023 0.000 1.126 331 T CB 1.354 70.228 68.868 0.012 0.000 0.916 331 T HN 1.078 nan 8.240 nan 0.000 0.529 332 V N 5.329 125.218 119.914 -0.041 0.000 2.350 332 V HA 0.303 4.429 4.120 0.011 0.000 0.285 332 V C 0.088 176.184 176.094 0.003 0.000 1.014 332 V CA -0.703 61.577 62.300 -0.033 0.000 0.831 332 V CB 1.246 33.043 31.823 -0.043 0.000 1.000 332 V HN 0.910 nan 8.190 nan 0.000 0.433 333 M N 4.723 124.340 119.600 0.029 0.000 2.557 333 M HA 0.347 4.833 4.480 0.011 0.000 0.328 333 M C 0.990 177.343 176.300 0.088 0.000 1.423 333 M CA 0.270 55.604 55.300 0.057 0.000 1.418 333 M CB 0.331 32.975 32.600 0.075 0.000 1.381 333 M HN 0.788 nan 8.290 nan 0.000 0.467 334 G N 1.071 109.915 108.800 0.074 0.000 2.525 334 G HA2 0.500 4.467 3.960 0.011 0.000 0.287 334 G HA3 0.500 4.467 3.960 0.011 0.000 0.287 334 G C 0.838 175.805 174.900 0.111 0.000 1.350 334 G CA -0.106 45.045 45.100 0.085 0.000 1.039 334 G HN 0.731 nan 8.290 nan 0.000 0.513 335 A N -1.098 121.792 122.820 0.118 0.000 1.978 335 A HA -0.026 4.300 4.320 0.011 0.000 0.220 335 A C 2.516 180.185 177.584 0.142 0.000 1.170 335 A CA 2.694 54.818 52.037 0.143 0.000 0.636 335 A CB -0.840 18.292 19.000 0.220 0.000 0.810 335 A HN 1.335 nan 8.150 nan 0.000 0.448 336 V N -2.611 117.377 119.914 0.123 0.000 2.809 336 V HA -0.113 4.013 4.120 0.011 0.000 0.256 336 V C 1.966 178.130 176.094 0.118 0.000 1.080 336 V CA 1.402 63.767 62.300 0.108 0.000 1.102 336 V CB -0.750 31.127 31.823 0.091 0.000 0.705 336 V HN 0.399 nan 8.190 nan 0.000 0.475 337 I N 0.042 120.698 120.570 0.144 0.000 2.400 337 I HA -0.023 4.153 4.170 0.011 0.000 0.248 337 I C 2.596 178.910 176.117 0.329 0.000 1.109 337 I CA 1.715 63.140 61.300 0.207 0.000 1.425 337 I CB -0.783 37.312 38.000 0.157 0.000 1.094 337 I HN 0.334 nan 8.210 nan 0.000 0.425 338 M N 0.098 119.853 119.600 0.259 0.000 2.374 338 M HA -0.097 4.389 4.480 0.011 0.000 0.264 338 M C 0.515 176.934 176.300 0.199 0.000 1.067 338 M CA 0.824 56.295 55.300 0.285 0.000 1.103 338 M CB -0.349 32.345 32.600 0.157 0.000 1.402 338 M HN 0.111 nan 8.290 nan 0.000 0.444 339 E N 0.444 120.700 120.200 0.093 0.000 2.384 339 E HA 0.148 4.504 4.350 0.011 0.000 0.266 339 E C 1.009 177.511 176.600 -0.164 0.000 1.012 339 E CA 0.439 56.833 56.400 -0.010 0.000 0.901 339 E CB 0.367 30.079 29.700 0.021 0.000 0.967 339 E HN 0.481 nan 8.360 nan 0.000 0.435 340 G N 2.794 111.484 108.800 -0.184 0.000 2.184 340 G HA2 -0.308 3.658 3.960 0.011 0.000 0.264 340 G HA3 -0.308 3.658 3.960 0.011 0.000 0.264 340 G C -0.108 174.496 174.900 -0.495 0.000 0.975 340 G CA 0.046 44.947 45.100 -0.333 0.000 0.642 340 G HN 0.451 nan 8.290 nan 0.000 0.536 341 F N -1.166 118.830 119.950 0.076 0.000 2.538 341 F HA 0.658 5.191 4.527 0.010 0.000 0.325 341 F C 0.077 175.943 175.800 0.110 0.000 1.066 341 F CA -1.601 56.463 58.000 0.106 0.000 0.946 341 F CB 1.362 40.461 39.000 0.165 0.000 1.199 341 F HN -0.003 nan 8.300 nan 0.000 0.473 342 Y N 2.536 122.915 120.300 0.131 0.000 2.367 342 Y HA 0.593 5.149 4.550 0.011 0.000 0.342 342 Y C -0.957 174.807 175.900 -0.228 0.000 0.979 342 Y CA -1.364 56.708 58.100 -0.047 0.000 1.161 342 Y CB 0.764 39.186 38.460 -0.063 0.000 1.155 342 Y HN 0.258 nan 8.280 nan 0.000 0.503 343 V N 7.453 127.049 119.914 -0.531 0.000 2.357 343 V HA 0.355 4.481 4.120 0.011 0.000 0.284 343 V C -0.619 174.891 176.094 -0.975 0.000 1.018 343 V CA -0.996 60.787 62.300 -0.861 0.000 0.841 343 V CB 1.313 32.692 31.823 -0.740 0.000 0.991 343 V HN 0.533 nan 8.190 nan 0.000 0.437 344 V N 5.699 124.968 119.914 -1.075 0.000 2.350 344 V HA 0.403 4.529 4.120 0.011 0.000 0.276 344 V C -0.344 175.227 176.094 -0.871 0.000 1.028 344 V CA -0.292 61.511 62.300 -0.829 0.000 0.860 344 V CB 1.000 32.451 31.823 -0.621 0.000 0.990 344 V HN 0.712 nan 8.190 nan 0.000 0.453 345 F N 2.981 122.415 119.950 -0.859 0.000 2.451 345 F HA 0.268 4.801 4.527 0.010 0.000 0.356 345 F C 0.831 176.285 175.800 -0.576 0.000 1.178 345 F CA -0.393 57.054 58.000 -0.921 0.000 1.210 345 F CB 0.406 38.330 39.000 -1.792 0.000 1.504 345 F HN 0.434 nan 8.300 nan 0.000 0.598 346 D N 2.904 123.196 120.400 -0.180 0.000 2.558 346 D HA 0.107 4.753 4.640 0.011 0.000 0.221 346 D C 1.423 177.758 176.300 0.059 0.000 1.143 346 D CA 0.034 54.006 54.000 -0.047 0.000 1.010 346 D CB 0.212 40.997 40.800 -0.025 0.000 1.068 346 D HN 0.421 nan 8.370 nan 0.000 0.511 347 R N 1.403 121.978 120.500 0.125 0.000 2.105 347 R HA -0.121 4.225 4.340 0.011 0.000 0.239 347 R C 2.104 178.526 176.300 0.203 0.000 1.135 347 R CA 1.462 57.724 56.100 0.270 0.000 0.967 347 R CB -0.065 30.438 30.300 0.337 0.000 0.861 347 R HN 0.347 nan 8.270 nan 0.000 0.442 348 A N 1.103 124.010 122.820 0.146 0.000 1.940 348 A HA -0.150 4.177 4.320 0.011 0.000 0.219 348 A C 1.702 179.323 177.584 0.060 0.000 1.176 348 A CA 1.311 53.410 52.037 0.104 0.000 0.631 348 A CB -0.157 18.893 19.000 0.083 0.000 0.814 348 A HN 0.234 nan 8.150 nan 0.000 0.446 349 R N -1.282 119.236 120.500 0.032 0.000 2.546 349 R HA 0.199 4.545 4.340 0.011 0.000 0.320 349 R C -0.545 175.764 176.300 0.014 0.000 1.021 349 R CA -0.142 55.952 56.100 -0.010 0.000 1.088 349 R CB 0.224 30.470 30.300 -0.090 0.000 1.278 349 R HN 0.396 nan 8.270 nan 0.000 0.557 350 K N 1.777 122.221 120.400 0.073 0.000 3.257 350 K HA -0.245 4.081 4.320 0.011 0.000 0.270 350 K C -0.675 175.988 176.600 0.106 0.000 0.984 350 K CA 1.003 57.354 56.287 0.106 0.000 0.739 350 K CB -1.251 31.288 32.500 0.066 0.000 1.351 350 K HN 0.480 nan 8.250 nan 0.000 0.463 351 R N -0.750 119.812 120.500 0.103 0.000 2.710 351 R HA 0.678 5.024 4.340 0.011 0.000 0.270 351 R C -0.989 175.372 176.300 0.103 0.000 1.021 351 R CA -1.143 55.033 56.100 0.126 0.000 0.889 351 R CB 1.352 31.704 30.300 0.087 0.000 1.243 351 R HN 0.062 nan 8.270 nan 0.000 0.464 352 I N 1.142 121.766 120.570 0.090 0.000 2.436 352 I HA 0.439 4.615 4.170 0.011 0.000 0.289 352 I C 0.103 176.081 176.117 -0.232 0.000 1.010 352 I CA -0.900 60.265 61.300 -0.225 0.000 1.098 352 I CB 2.263 40.052 38.000 -0.351 0.000 1.266 352 I HN 0.874 nan 8.210 nan 0.000 0.434 353 G N 5.309 113.725 108.800 -0.640 0.000 2.389 353 G HA2 0.700 4.666 3.960 0.011 0.000 0.328 353 G HA3 0.700 4.666 3.960 0.011 0.000 0.328 353 G C -1.289 173.026 174.900 -0.975 0.000 1.133 353 G CA -0.220 44.236 45.100 -1.075 0.000 0.891 353 G HN 0.338 nan 8.290 nan 0.000 0.485 354 F N 0.516 120.099 119.950 -0.611 0.000 2.540 354 F HA 0.721 5.254 4.527 0.010 0.000 0.317 354 F C 0.417 176.028 175.800 -0.315 0.000 1.104 354 F CA -0.506 57.254 58.000 -0.401 0.000 0.913 354 F CB 2.724 41.549 39.000 -0.293 0.000 1.170 354 F HN 0.711 nan 8.300 nan 0.000 0.450 355 A N 1.629 124.451 122.820 0.004 0.000 2.539 355 A HA 0.746 5.072 4.320 0.011 0.000 0.296 355 A C -1.387 176.403 177.584 0.344 0.000 1.073 355 A CA -0.848 51.251 52.037 0.103 0.000 0.700 355 A CB 1.156 20.068 19.000 -0.148 0.000 1.296 355 A HN 0.451 nan 8.150 nan 0.000 0.405 356 V N 1.829 121.945 119.914 0.337 0.000 2.540 356 V HA 0.213 4.339 4.120 0.011 0.000 0.297 356 V C 1.238 177.463 176.094 0.219 0.000 1.024 356 V CA 0.562 63.027 62.300 0.274 0.000 1.105 356 V CB 0.954 32.845 31.823 0.114 0.000 0.938 356 V HN 0.944 nan 8.190 nan 0.000 0.482 357 S N 4.207 119.998 115.700 0.151 0.000 2.585 357 S HA 0.403 4.879 4.470 0.011 0.000 0.273 357 S C 1.401 176.068 174.600 0.112 0.000 1.339 357 S CA -0.048 58.227 58.200 0.125 0.000 1.028 357 S CB 1.380 64.614 63.200 0.057 0.000 0.906 357 S HN 0.970 nan 8.310 nan 0.000 0.528 358 A N 2.457 125.311 122.820 0.056 0.000 1.933 358 A HA -0.077 4.249 4.320 0.011 0.000 0.218 358 A C 1.748 179.360 177.584 0.045 0.000 1.175 358 A CA 1.489 53.560 52.037 0.058 0.000 0.628 358 A CB -1.313 17.671 19.000 -0.027 0.000 0.814 358 A HN 1.297 nan 8.150 nan 0.000 0.444 359 c N 1.160 119.742 118.600 -0.030 0.000 2.865 359 c HA 0.533 5.109 4.570 0.011 0.000 0.545 359 c C 0.606 174.579 174.090 -0.195 0.000 1.154 359 c CA -1.038 55.212 56.329 -0.131 0.000 1.375 359 c CB -2.477 39.979 42.510 -0.090 0.000 1.627 359 c HN 0.577 nan 8.230 nan 0.000 0.623 360 H N -0.616 118.308 119.070 -0.243 0.000 2.547 360 H HA 0.546 5.108 4.556 0.010 0.000 0.362 360 H C -0.451 174.606 175.328 -0.451 0.000 1.181 360 H CA -0.696 55.156 56.048 -0.328 0.000 1.376 360 H CB 0.820 30.407 29.762 -0.292 0.000 1.488 360 H HN 0.274 nan 8.280 nan 0.000 0.583 361 V N 2.988 122.709 119.914 -0.322 0.000 2.555 361 V HA -0.001 4.125 4.120 0.011 0.000 0.286 361 V C 0.567 176.460 176.094 -0.335 0.000 1.044 361 V CA -0.115 61.980 62.300 -0.340 0.000 1.026 361 V CB 0.210 31.869 31.823 -0.274 0.000 0.981 361 V HN 0.718 nan 8.190 nan 0.000 0.480 362 H N 3.669 122.618 119.070 -0.201 0.000 2.489 362 H HA 0.459 5.022 4.556 0.011 0.000 0.322 362 H C -0.324 174.859 175.328 -0.241 0.000 1.091 362 H CA -0.333 55.617 56.048 -0.163 0.000 1.291 362 H CB 1.622 31.296 29.762 -0.147 0.000 1.436 362 H HN 0.772 nan 8.280 nan 0.000 0.480 363 D N 1.468 121.837 120.400 -0.051 0.000 2.477 363 D HA 0.105 4.751 4.640 0.011 0.000 0.234 363 D C 0.551 176.832 176.300 -0.031 0.000 1.048 363 D CA -0.428 53.475 54.000 -0.161 0.000 0.959 363 D CB 2.151 42.786 40.800 -0.275 0.000 1.408 363 D HN 0.483 nan 8.370 nan 0.000 0.496 364 E N 1.050 121.285 120.200 0.058 0.000 2.028 364 E HA -0.121 4.236 4.350 0.011 0.000 0.191 364 E C 1.431 178.168 176.600 0.228 0.000 0.988 364 E CA 1.333 57.837 56.400 0.172 0.000 0.799 364 E CB -0.034 29.834 29.700 0.281 0.000 0.755 364 E HN 0.563 nan 8.360 nan 0.000 0.447 365 F N -0.806 119.158 119.950 0.023 0.000 2.688 365 F HA 0.451 4.984 4.527 0.010 0.000 0.310 365 F C 0.486 176.303 175.800 0.029 0.000 1.098 365 F CA -0.724 57.292 58.000 0.027 0.000 1.228 365 F CB 0.580 39.598 39.000 0.031 0.000 1.042 365 F HN -0.327 nan 8.300 nan 0.000 0.557 366 R N 0.023 120.292 120.500 -0.385 0.000 2.808 366 R HA 0.638 4.984 4.340 0.011 0.000 0.272 366 R C -1.263 174.927 176.300 -0.183 0.000 0.995 366 R CA -0.900 54.977 56.100 -0.371 0.000 0.917 366 R CB 2.090 32.015 30.300 -0.625 0.000 1.217 366 R HN 0.056 nan 8.270 nan 0.000 0.471 367 T N 0.145 114.624 114.554 -0.126 0.000 3.032 367 T HA 0.548 4.904 4.350 0.011 0.000 0.312 367 T C -0.936 173.721 174.700 -0.072 0.000 1.078 367 T CA -0.438 61.615 62.100 -0.078 0.000 1.028 367 T CB 1.315 70.153 68.868 -0.051 0.000 1.091 367 T HN 0.700 nan 8.240 nan 0.000 0.457 368 A N 2.962 125.731 122.820 -0.085 0.000 2.520 368 A HA 0.669 4.995 4.320 0.011 0.000 0.235 368 A C 0.574 178.176 177.584 0.030 0.000 1.065 368 A CA 0.329 52.337 52.037 -0.048 0.000 0.764 368 A CB -0.331 18.540 19.000 -0.215 0.000 1.002 368 A HN 1.507 nan 8.150 nan 0.000 0.502 369 A N 1.224 124.143 122.820 0.165 0.000 2.587 369 A HA 0.653 4.979 4.320 0.011 0.000 0.293 369 A C -1.123 176.567 177.584 0.177 0.000 1.087 369 A CA -0.435 51.687 52.037 0.142 0.000 0.692 369 A CB 1.452 20.477 19.000 0.040 0.000 1.291 369 A HN 1.385 nan 8.150 nan 0.000 0.407 370 V N 1.594 121.579 119.914 0.119 0.000 2.407 370 V HA 0.537 4.664 4.120 0.011 0.000 0.291 370 V C -0.441 175.589 176.094 -0.107 0.000 1.018 370 V CA -0.287 62.007 62.300 -0.010 0.000 0.842 370 V CB 1.077 32.945 31.823 0.074 0.000 0.996 370 V HN 0.925 nan 8.190 nan 0.000 0.426 371 E N 2.475 122.525 120.200 -0.249 0.000 2.293 371 E HA 0.847 5.203 4.350 0.011 0.000 0.270 371 E C -0.020 176.281 176.600 -0.499 0.000 0.879 371 E CA -0.630 55.617 56.400 -0.254 0.000 0.756 371 E CB 2.851 32.545 29.700 -0.010 0.000 1.208 371 E HN 0.883 nan 8.360 nan 0.000 0.428 372 G N 1.675 110.046 108.800 -0.715 0.000 2.495 372 G HA2 0.432 4.398 3.960 0.011 0.000 0.294 372 G HA3 0.432 4.398 3.960 0.011 0.000 0.294 372 G C -2.923 171.744 174.900 -0.388 0.000 1.397 372 G CA -0.810 43.757 45.100 -0.889 0.000 0.790 372 G HN 0.368 nan 8.290 nan 0.000 0.486 373 P HA 0.683 nan 4.420 nan 0.000 0.281 373 P C -1.411 175.745 177.300 -0.241 0.000 1.249 373 P CA -0.354 62.715 63.100 -0.053 0.000 0.810 373 P CB 1.255 33.098 31.700 0.238 0.000 1.008 374 F N -0.233 119.724 119.950 0.011 0.000 2.523 374 F HA 0.398 4.932 4.527 0.011 0.000 0.329 374 F C 0.351 176.188 175.800 0.061 0.000 1.061 374 F CA -0.974 57.055 58.000 0.050 0.000 0.967 374 F CB 1.883 40.948 39.000 0.108 0.000 1.218 374 F HN 0.014 nan 8.300 nan 0.000 0.480 375 V N 1.862 121.901 119.914 0.209 0.000 2.407 375 V HA 0.647 4.774 4.120 0.011 0.000 0.278 375 V C -0.789 175.373 176.094 0.113 0.000 1.037 375 V CA 0.149 62.529 62.300 0.134 0.000 0.900 375 V CB 1.233 33.104 31.823 0.081 0.000 0.983 375 V HN 0.810 nan 8.190 nan 0.000 0.459 376 T N 8.184 122.787 114.554 0.083 0.000 2.949 376 T HA 0.470 4.826 4.350 0.011 0.000 0.300 376 T C -0.503 174.216 174.700 0.032 0.000 0.988 376 T CA -0.358 61.763 62.100 0.035 0.000 0.993 376 T CB 1.012 69.889 68.868 0.015 0.000 0.984 376 T HN 0.570 nan 8.240 nan 0.000 0.442 377 L N 2.651 123.885 121.223 0.018 0.000 2.418 377 L HA 0.361 4.707 4.340 0.011 0.000 0.265 377 L C 0.356 177.234 176.870 0.014 0.000 1.143 377 L CA -0.442 54.409 54.840 0.018 0.000 0.809 377 L CB 0.233 42.299 42.059 0.012 0.000 1.124 377 L HN 0.715 nan 8.230 nan 0.000 0.456 378 D N 1.540 121.950 120.400 0.017 0.000 2.772 378 D HA -0.219 4.427 4.640 0.011 0.000 0.233 378 D C 1.122 177.434 176.300 0.020 0.000 1.143 378 D CA 0.772 54.781 54.000 0.015 0.000 0.700 378 D CB -0.613 40.191 40.800 0.006 0.000 1.076 378 D HN 0.635 nan 8.370 nan 0.000 0.430 379 M N -0.348 119.269 119.600 0.028 0.000 2.213 379 M HA -0.162 4.324 4.480 0.011 0.000 0.263 379 M C 1.930 178.254 176.300 0.040 0.000 1.062 379 M CA 1.280 56.601 55.300 0.035 0.000 1.105 379 M CB -0.021 32.605 32.600 0.043 0.000 1.385 379 M HN -0.035 nan 8.290 nan 0.000 0.417 380 E N 0.477 120.698 120.200 0.035 0.000 2.265 380 E HA -0.164 4.192 4.350 0.011 0.000 0.196 380 E C 1.213 177.831 176.600 0.030 0.000 0.996 380 E CA 0.976 57.396 56.400 0.034 0.000 0.832 380 E CB -0.394 29.322 29.700 0.026 0.000 0.756 380 E HN 0.525 nan 8.360 nan 0.000 0.491 381 D N -0.304 120.110 120.400 0.024 0.000 2.348 381 D HA -0.065 4.582 4.640 0.011 0.000 0.216 381 D C 1.524 177.843 176.300 0.032 0.000 0.970 381 D CA 0.317 54.327 54.000 0.018 0.000 0.889 381 D CB -0.147 40.657 40.800 0.007 0.000 0.912 381 D HN 0.187 nan 8.370 nan 0.000 0.524 382 c N 0.683 119.312 118.600 0.048 0.000 2.468 382 c HA 0.173 4.749 4.570 0.011 0.000 0.277 382 c C 1.672 175.827 174.090 0.107 0.000 1.400 382 c CA -0.271 56.101 56.329 0.071 0.000 1.770 382 c CB -0.895 41.665 42.510 0.084 0.000 1.905 382 c HN 0.220 nan 8.230 nan 0.000 0.519 383 G N -0.606 108.254 108.800 0.100 0.000 2.378 383 G HA2 0.333 4.300 3.960 0.011 0.000 0.255 383 G HA3 0.333 4.300 3.960 0.011 0.000 0.255 383 G C -0.811 174.183 174.900 0.158 0.000 1.270 383 G CA 0.080 45.259 45.100 0.131 0.000 0.876 383 G HN 0.454 nan 8.290 nan 0.000 0.521 384 Y N 3.167 123.524 120.300 0.095 0.000 2.304 384 Y HA 0.342 4.898 4.550 0.011 0.000 0.328 384 Y C 0.359 176.314 175.900 0.091 0.000 1.123 384 Y CA -0.623 57.541 58.100 0.108 0.000 1.218 384 Y CB 0.733 39.301 38.460 0.181 0.000 1.207 384 Y HN 0.505 nan 8.280 nan 0.000 0.495 385 N N 0.000 118.296 118.700 -0.673 0.000 1.763 385 N HA 0.000 4.746 4.740 0.011 0.000 0.220 385 N CA 0.000 52.742 53.050 -0.514 0.000 0.885 385 N CB 0.000 38.326 38.487 -0.269 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667