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 3en0_1_C DATA FIRST_RESID 4 DATA SEQUENCE SSQPAILIIG GAEDKVHGRE ILQTFWSRSG GNDAIIGIIP SASREPLLIG DATA SEQUENCE ERYQTIFSDM GVKELKVLDI RDRXXXXXXG YRLFVEQCTG IFMTGGDQLR DATA SEQUENCE LCGLLADTPL MDRIRQRVHN GEISLAGTSA GAAVMGHHMI AGGSSGEWPN DATA SEQUENCE RALVDMAVGL GIVPEIVVDQ HFHNRNRMAR LLSAISTHPE LLGLGIDEDT DATA SEQUENCE CAMFERDGSV KVIGQGTVSF VDARDMSYTN AALVGANAPL SLHNLRLNIL DATA SEQUENCE VHGEVYHQVK QRAFPR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.024 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 4 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 5 S N -0.253 115.417 115.700 -0.051 0.000 2.855 5 S HA 0.330 4.801 4.470 0.001 0.000 0.249 5 S C -0.347 174.204 174.600 -0.082 0.000 1.033 5 S CA -0.473 57.672 58.200 -0.092 0.000 1.038 5 S CB 0.002 63.123 63.200 -0.132 0.000 0.960 5 S HN 0.609 nan 8.310 nan 0.000 0.548 6 Q N 2.950 122.720 119.800 -0.050 0.000 2.311 6 Q HA 0.326 4.666 4.340 0.001 0.000 0.272 6 Q C -2.563 173.416 176.000 -0.036 0.000 1.012 6 Q CA -1.639 54.139 55.803 -0.041 0.000 0.891 6 Q CB 0.227 28.950 28.738 -0.025 0.000 1.201 6 Q HN 0.272 nan 8.270 nan 0.000 0.391 7 P HA 0.012 nan 4.420 nan 0.000 0.264 7 P C -1.158 176.150 177.300 0.014 0.000 1.179 7 P CA 0.498 63.584 63.100 -0.024 0.000 0.763 7 P CB 0.624 32.307 31.700 -0.028 0.000 0.806 8 A N 3.022 125.871 122.820 0.049 0.000 2.602 8 A HA 0.728 5.048 4.320 0.001 0.000 0.290 8 A C -1.318 176.341 177.584 0.125 0.000 1.114 8 A CA -0.629 51.462 52.037 0.091 0.000 0.683 8 A CB 1.008 20.068 19.000 0.101 0.000 1.281 8 A HN 0.393 nan 8.150 nan 0.000 0.416 9 I N 0.798 121.458 120.570 0.149 0.000 2.355 9 I HA 0.354 4.524 4.170 0.001 0.000 0.288 9 I C -1.318 174.903 176.117 0.173 0.000 0.999 9 I CA -0.452 60.923 61.300 0.124 0.000 1.163 9 I CB 1.413 39.441 38.000 0.046 0.000 1.316 9 I HN 0.365 nan 8.210 nan 0.000 0.454 10 L N 7.899 129.201 121.223 0.133 0.000 2.280 10 L HA 0.479 4.820 4.340 0.001 0.000 0.287 10 L C -0.228 176.665 176.870 0.039 0.000 1.023 10 L CA -0.013 54.908 54.840 0.135 0.000 0.819 10 L CB 1.039 43.204 42.059 0.176 0.000 1.212 10 L HN 0.423 nan 8.230 nan 0.000 0.420 11 I N 5.191 125.806 120.570 0.074 0.000 2.328 11 I HA 0.400 4.570 4.170 0.001 0.000 0.287 11 I C -0.405 175.715 176.117 0.005 0.000 1.012 11 I CA -0.302 60.998 61.300 0.000 0.000 1.195 11 I CB 0.840 38.849 38.000 0.016 0.000 1.350 11 I HN 0.442 nan 8.210 nan 0.000 0.464 12 I N 4.550 125.097 120.570 -0.038 0.000 2.404 12 I HA 0.322 4.492 4.170 0.001 0.000 0.293 12 I C 1.286 177.375 176.117 -0.046 0.000 0.992 12 I CA -0.338 60.955 61.300 -0.012 0.000 1.149 12 I CB 1.971 39.979 38.000 0.013 0.000 1.315 12 I HN 0.650 nan 8.210 nan 0.000 0.446 13 G N 3.807 112.576 108.800 -0.051 0.000 3.124 13 G HA2 0.435 4.395 3.960 0.001 0.000 0.212 13 G HA3 0.435 4.395 3.960 0.001 0.000 0.212 13 G C 0.692 175.408 174.900 -0.307 0.000 1.181 13 G CA 0.397 45.431 45.100 -0.110 0.000 0.803 13 G HN 1.084 nan 8.290 nan 0.000 0.529 14 G N -1.825 106.833 108.800 -0.238 0.000 2.699 14 G HA2 0.369 4.330 3.960 0.001 0.000 0.686 14 G HA3 0.369 4.330 3.960 0.001 0.000 0.686 14 G C 0.565 175.340 174.900 -0.208 0.000 1.301 14 G CA 0.426 45.334 45.100 -0.319 0.000 0.816 14 G HN 1.888 nan 8.290 nan 0.000 0.595 15 A N -0.767 122.048 122.820 -0.008 0.000 2.783 15 A HA 0.040 4.361 4.320 0.001 0.000 0.292 15 A C 1.045 178.658 177.584 0.049 0.000 1.495 15 A CA 2.762 54.835 52.037 0.061 0.000 0.787 15 A CB -1.605 17.449 19.000 0.089 0.000 1.017 15 A HN 2.409 nan 8.150 nan 0.000 0.516 16 E N 0.387 120.633 120.200 0.077 0.000 2.392 16 E HA 0.309 4.660 4.350 0.001 0.000 0.259 16 E C -0.114 176.529 176.600 0.070 0.000 1.108 16 E CA -0.137 56.317 56.400 0.090 0.000 0.916 16 E CB 0.462 30.248 29.700 0.143 0.000 0.989 16 E HN 0.463 nan 8.360 nan 0.000 0.432 17 D N 1.232 121.672 120.400 0.067 0.000 2.434 17 D HA -0.008 4.632 4.640 0.001 0.000 0.252 17 D C -0.159 176.133 176.300 -0.014 0.000 1.185 17 D CA 0.302 54.326 54.000 0.040 0.000 0.886 17 D CB 0.458 41.304 40.800 0.077 0.000 1.148 17 D HN 0.387 nan 8.370 nan 0.000 0.483 18 K N 2.501 122.850 120.400 -0.085 0.000 2.402 18 K HA 0.113 4.434 4.320 0.001 0.000 0.204 18 K C 0.991 177.472 176.600 -0.198 0.000 1.056 18 K CA 0.118 56.309 56.287 -0.160 0.000 1.069 18 K CB 0.979 33.350 32.500 -0.215 0.000 0.888 18 K HN 0.400 nan 8.250 nan 0.000 0.546 19 V N -3.581 116.197 119.914 -0.227 0.000 3.350 19 V HA 0.225 4.345 4.120 0.001 0.000 0.246 19 V C 1.220 177.089 176.094 -0.375 0.000 1.363 19 V CA -0.040 62.053 62.300 -0.346 0.000 1.162 19 V CB -0.051 31.488 31.823 -0.474 0.000 0.947 19 V HN 0.061 nan 8.190 nan 0.000 0.454 20 H N 1.594 120.637 119.070 -0.045 0.000 4.373 20 H HA 0.481 5.038 4.556 0.001 0.000 0.135 20 H C 2.124 177.429 175.328 -0.038 0.000 1.480 20 H CA 0.863 56.888 56.048 -0.037 0.000 1.286 20 H CB -0.436 29.310 29.762 -0.026 0.000 1.282 20 H HN 0.313 nan 8.280 nan 0.000 0.482 21 G N 0.042 108.922 108.800 0.133 0.000 2.443 21 G HA2 -0.184 3.776 3.960 0.001 0.000 0.219 21 G HA3 -0.184 3.776 3.960 0.001 0.000 0.219 21 G C 0.274 175.194 174.900 0.033 0.000 1.131 21 G CA 0.405 45.537 45.100 0.054 0.000 0.775 21 G HN 0.455 nan 8.290 nan 0.000 0.547 22 R N -0.205 120.321 120.500 0.042 0.000 3.333 22 R HA -0.220 4.121 4.340 0.001 0.000 0.256 22 R C 1.186 177.536 176.300 0.083 0.000 1.010 22 R CA 0.761 56.883 56.100 0.036 0.000 0.680 22 R CB -1.775 28.510 30.300 -0.025 0.000 1.102 22 R HN 0.657 nan 8.270 nan 0.000 0.440 23 E N 1.148 121.407 120.200 0.098 0.000 2.049 23 E HA -0.214 4.136 4.350 0.001 0.000 0.198 23 E C 1.687 178.400 176.600 0.188 0.000 1.007 23 E CA 1.843 58.323 56.400 0.132 0.000 0.809 23 E CB -0.006 29.766 29.700 0.120 0.000 0.749 23 E HN 0.611 nan 8.360 nan 0.000 0.450 24 I N 0.531 121.218 120.570 0.194 0.000 2.202 24 I HA -0.273 3.897 4.170 0.001 0.000 0.242 24 I C 2.376 178.684 176.117 0.319 0.000 1.091 24 I CA 0.848 62.292 61.300 0.240 0.000 1.368 24 I CB -0.172 37.956 38.000 0.213 0.000 1.058 24 I HN 0.211 nan 8.210 nan 0.000 0.410 25 L N -0.087 121.317 121.223 0.303 0.000 2.083 25 L HA -0.213 4.127 4.340 0.001 0.000 0.209 25 L C 2.677 179.848 176.870 0.502 0.000 1.083 25 L CA 1.058 56.151 54.840 0.421 0.000 0.752 25 L CB -0.630 41.555 42.059 0.209 0.000 0.899 25 L HN 0.336 nan 8.230 nan 0.000 0.433 26 Q N -0.457 119.536 119.800 0.320 0.000 2.167 26 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 26 Q C 2.231 178.496 176.000 0.441 0.000 0.970 26 Q CA 1.863 57.858 55.803 0.321 0.000 0.855 26 Q CB -0.385 28.446 28.738 0.156 0.000 0.911 26 Q HN 0.502 nan 8.270 nan 0.000 0.438 27 T N 1.114 115.883 114.554 0.360 0.000 2.777 27 T HA -0.124 4.227 4.350 0.001 0.000 0.266 27 T C 1.468 176.361 174.700 0.322 0.000 1.040 27 T CA 1.056 63.341 62.100 0.307 0.000 1.141 27 T CB -0.417 68.603 68.868 0.254 0.000 0.868 27 T HN 0.259 nan 8.240 nan 0.000 0.444 28 F N 0.675 120.788 119.950 0.272 0.000 2.095 28 F HA -0.114 4.414 4.527 0.001 0.000 0.298 28 F C 2.101 178.007 175.800 0.175 0.000 1.104 28 F CA 1.055 59.190 58.000 0.225 0.000 1.232 28 F CB -0.628 38.557 39.000 0.310 0.000 0.987 28 F HN 0.292 nan 8.300 nan 0.000 0.475 29 W N 1.188 122.446 121.300 -0.070 0.000 2.335 29 W HA -0.234 4.426 4.660 0.001 0.000 0.311 29 W C 2.523 178.933 176.519 -0.182 0.000 1.213 29 W CA 2.653 59.883 57.345 -0.192 0.000 1.274 29 W CB -0.781 28.747 29.460 0.113 0.000 1.148 29 W HN -0.023 nan 8.180 nan 0.000 0.498 30 S N 0.552 116.268 115.700 0.027 0.000 2.368 30 S HA -0.181 4.290 4.470 0.001 0.000 0.225 30 S C 1.682 176.119 174.600 -0.272 0.000 1.030 30 S CA 1.371 59.440 58.200 -0.218 0.000 0.999 30 S CB -0.389 62.868 63.200 0.096 0.000 0.844 30 S HN 0.186 nan 8.310 nan 0.000 0.459 31 R N 1.405 121.799 120.500 -0.176 0.000 2.280 31 R HA 0.228 4.568 4.340 0.001 0.000 0.207 31 R C 1.523 177.655 176.300 -0.281 0.000 1.043 31 R CA 0.353 56.354 56.100 -0.165 0.000 1.006 31 R CB -0.932 29.339 30.300 -0.048 0.000 0.885 31 R HN 0.269 nan 8.270 nan 0.000 0.467 32 S N -0.763 114.656 115.700 -0.469 0.000 2.556 32 S HA 0.243 4.713 4.470 0.001 0.000 0.216 32 S C 1.086 175.424 174.600 -0.437 0.000 0.970 32 S CA 0.532 58.430 58.200 -0.503 0.000 0.912 32 S CB 0.865 63.596 63.200 -0.782 0.000 0.790 32 S HN 0.576 nan 8.310 nan 0.000 0.504 33 G N 0.750 109.277 108.800 -0.454 0.000 2.184 33 G HA2 0.029 3.989 3.960 0.001 0.000 0.206 33 G HA3 0.029 3.989 3.960 0.001 0.000 0.206 33 G C 0.754 175.304 174.900 -0.583 0.000 0.995 33 G CA 0.006 44.860 45.100 -0.411 0.000 0.651 33 G HN 1.032 nan 8.290 nan 0.000 0.511 34 G N 0.796 108.968 108.800 -1.047 0.000 2.629 34 G HA2 -0.452 3.508 3.960 0.001 0.000 0.313 34 G HA3 -0.452 3.508 3.960 0.001 0.000 0.313 34 G C 1.065 175.430 174.900 -0.892 0.000 1.217 34 G CA 0.950 44.946 45.100 -1.839 0.000 0.994 34 G HN 0.935 nan 8.290 nan 0.000 0.549 35 N N 1.507 120.023 118.700 -0.307 0.000 2.443 35 N HA -0.078 4.662 4.740 0.001 0.000 0.184 35 N C 1.021 176.499 175.510 -0.054 0.000 1.037 35 N CA 1.409 54.469 53.050 0.016 0.000 0.896 35 N CB -0.147 38.399 38.487 0.098 0.000 0.959 35 N HN 0.509 nan 8.380 nan 0.000 0.442 36 D N 0.396 120.703 120.400 -0.154 0.000 2.328 36 D HA 0.086 4.727 4.640 0.001 0.000 0.221 36 D C 0.373 176.577 176.300 -0.159 0.000 1.072 36 D CA -0.003 53.920 54.000 -0.128 0.000 0.850 36 D CB 0.209 40.930 40.800 -0.133 0.000 0.922 36 D HN 0.114 nan 8.370 nan 0.000 0.516 37 A N 0.830 123.520 122.820 -0.217 0.000 2.425 37 A HA 0.384 4.704 4.320 0.001 0.000 0.249 37 A C 0.222 177.740 177.584 -0.110 0.000 1.084 37 A CA 0.013 51.911 52.037 -0.231 0.000 0.781 37 A CB 0.272 19.057 19.000 -0.359 0.000 1.019 37 A HN 0.154 nan 8.150 nan 0.000 0.490 38 I N 3.298 123.796 120.570 -0.119 0.000 2.464 38 I HA 0.291 4.461 4.170 0.001 0.000 0.277 38 I C -0.834 175.286 176.117 0.005 0.000 1.040 38 I CA 0.150 61.415 61.300 -0.059 0.000 1.153 38 I CB 0.851 38.733 38.000 -0.198 0.000 1.274 38 I HN 0.479 nan 8.210 nan 0.000 0.469 39 I N 4.716 125.393 120.570 0.179 0.000 2.378 39 I HA 0.478 4.649 4.170 0.001 0.000 0.291 39 I C 0.642 176.997 176.117 0.396 0.000 0.992 39 I CA -0.414 61.003 61.300 0.196 0.000 1.154 39 I CB 1.923 39.928 38.000 0.008 0.000 1.315 39 I HN 0.524 nan 8.210 nan 0.000 0.448 40 G N 6.922 115.978 108.800 0.426 0.000 2.356 40 G HA2 0.707 4.668 3.960 0.001 0.000 0.322 40 G HA3 0.707 4.668 3.960 0.001 0.000 0.322 40 G C -0.735 174.256 174.900 0.152 0.000 1.125 40 G CA -0.415 44.838 45.100 0.254 0.000 0.885 40 G HN 0.480 nan 8.290 nan 0.000 0.467 41 I N 2.079 122.687 120.570 0.063 0.000 2.378 41 I HA 0.326 4.497 4.170 0.001 0.000 0.291 41 I C -0.267 175.855 176.117 0.010 0.000 0.992 41 I CA -0.509 60.856 61.300 0.109 0.000 1.154 41 I CB 1.975 40.069 38.000 0.155 0.000 1.315 41 I HN 0.224 nan 8.210 nan 0.000 0.448 42 I N 8.785 129.361 120.570 0.011 0.000 2.330 42 I HA 0.271 4.442 4.170 0.001 0.000 0.286 42 I C -1.756 174.356 176.117 -0.008 0.000 1.025 42 I CA -1.374 59.903 61.300 -0.038 0.000 1.197 42 I CB 1.378 39.343 38.000 -0.059 0.000 1.358 42 I HN 0.403 nan 8.210 nan 0.000 0.467 43 P HA 0.129 nan 4.420 nan 0.000 0.266 43 P C 0.810 178.125 177.300 0.025 0.000 1.381 43 P CA 0.071 63.197 63.100 0.043 0.000 0.940 43 P CB 0.492 32.232 31.700 0.067 0.000 1.435 44 S N 0.853 116.555 115.700 0.004 0.000 2.440 44 S HA -0.112 4.358 4.470 0.001 0.000 0.238 44 S C 2.048 176.651 174.600 0.005 0.000 1.010 44 S CA 1.260 59.464 58.200 0.006 0.000 0.972 44 S CB -0.675 62.524 63.200 -0.001 0.000 0.774 44 S HN 0.280 nan 8.310 nan 0.000 0.501 45 A N 0.853 123.673 122.820 -0.000 0.000 2.019 45 A HA 0.051 4.371 4.320 0.001 0.000 0.219 45 A C 1.421 179.013 177.584 0.014 0.000 1.164 45 A CA 0.842 52.879 52.037 0.001 0.000 0.644 45 A CB -0.243 18.753 19.000 -0.006 0.000 0.805 45 A HN 0.397 nan 8.150 nan 0.000 0.449 46 S N -1.705 114.011 115.700 0.026 0.000 2.578 46 S HA 0.479 4.950 4.470 0.001 0.000 0.283 46 S C 0.720 175.336 174.600 0.026 0.000 1.195 46 S CA -0.661 57.559 58.200 0.033 0.000 1.050 46 S CB 0.976 64.207 63.200 0.053 0.000 1.012 46 S HN 0.405 nan 8.310 nan 0.000 0.511 47 R N 1.499 122.012 120.500 0.021 0.000 2.310 47 R HA 0.190 4.530 4.340 0.001 0.000 0.202 47 R C 0.014 176.325 176.300 0.020 0.000 0.933 47 R CA 0.517 56.627 56.100 0.017 0.000 1.054 47 R CB 0.199 30.506 30.300 0.011 0.000 0.985 47 R HN 0.632 nan 8.270 nan 0.000 0.489 48 E N 0.235 120.451 120.200 0.026 0.000 3.896 48 E HA 0.098 4.449 4.350 0.001 0.000 0.217 48 E C -2.049 174.573 176.600 0.036 0.000 1.150 48 E CA -1.341 55.074 56.400 0.026 0.000 1.338 48 E CB 1.187 30.899 29.700 0.021 0.000 1.242 48 E HN 0.113 nan 8.360 nan 0.000 0.435 49 P HA -0.168 nan 4.420 nan 0.000 0.219 49 P C 1.569 178.898 177.300 0.048 0.000 1.150 49 P CA 0.545 63.674 63.100 0.047 0.000 0.814 49 P CB 0.437 32.161 31.700 0.040 0.000 0.787 50 L N -0.238 121.007 121.223 0.037 0.000 1.994 50 L HA -0.135 4.205 4.340 0.001 0.000 0.208 50 L C 2.570 179.457 176.870 0.030 0.000 1.071 50 L CA 1.793 56.652 54.840 0.032 0.000 0.745 50 L CB -1.525 40.548 42.059 0.024 0.000 0.892 50 L HN -0.189 nan 8.230 nan 0.000 0.431 51 L N -1.238 119.999 121.223 0.023 0.000 2.027 51 L HA -0.185 4.155 4.340 0.001 0.000 0.206 51 L C 2.483 179.361 176.870 0.014 0.000 1.074 51 L CA 1.062 55.908 54.840 0.009 0.000 0.745 51 L CB -0.604 41.456 42.059 0.001 0.000 0.898 51 L HN 0.331 nan 8.230 nan 0.000 0.433 52 I N 0.398 120.996 120.570 0.047 0.000 2.252 52 I HA -0.114 4.057 4.170 0.001 0.000 0.245 52 I C 2.311 178.531 176.117 0.172 0.000 1.102 52 I CA 1.464 62.819 61.300 0.093 0.000 1.385 52 I CB -0.903 37.185 38.000 0.146 0.000 1.064 52 I HN 0.110 nan 8.210 nan 0.000 0.414 53 G N -0.290 108.597 108.800 0.145 0.000 2.440 53 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 53 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 53 G C 1.596 176.564 174.900 0.114 0.000 1.154 53 G CA 0.831 46.022 45.100 0.152 0.000 0.767 53 G HN 0.497 nan 8.290 nan 0.000 0.552 54 E N -0.065 120.166 120.200 0.053 0.000 2.110 54 E HA -0.067 4.283 4.350 0.001 0.000 0.193 54 E C 2.778 179.360 176.600 -0.030 0.000 0.988 54 E CA 0.341 56.751 56.400 0.016 0.000 0.804 54 E CB -0.068 29.631 29.700 -0.000 0.000 0.745 54 E HN 0.346 nan 8.360 nan 0.000 0.458 55 R N -0.221 120.231 120.500 -0.080 0.000 2.073 55 R HA -0.154 4.187 4.340 0.001 0.000 0.234 55 R C 2.113 178.219 176.300 -0.323 0.000 1.134 55 R CA 1.417 57.382 56.100 -0.226 0.000 0.952 55 R CB -0.273 29.832 30.300 -0.324 0.000 0.850 55 R HN 0.255 nan 8.270 nan 0.000 0.433 56 Y N 0.675 120.883 120.300 -0.154 0.000 2.263 56 Y HA -0.163 4.388 4.550 0.001 0.000 0.292 56 Y C 2.641 178.436 175.900 -0.175 0.000 1.130 56 Y CA 1.217 59.139 58.100 -0.297 0.000 1.179 56 Y CB -0.352 37.967 38.460 -0.234 0.000 0.998 56 Y HN 0.147 nan 8.280 nan 0.000 0.532 57 Q N -0.189 119.684 119.800 0.123 0.000 2.061 57 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 57 Q C 1.952 177.987 176.000 0.058 0.000 0.984 57 Q CA 2.516 58.400 55.803 0.136 0.000 0.846 57 Q CB -0.165 28.631 28.738 0.096 0.000 0.902 57 Q HN 0.397 nan 8.270 nan 0.000 0.421 58 T N 0.954 115.490 114.554 -0.030 0.000 2.746 58 T HA -0.141 4.209 4.350 0.001 0.000 0.267 58 T C 1.763 176.397 174.700 -0.109 0.000 1.039 58 T CA 1.442 63.505 62.100 -0.062 0.000 1.142 58 T CB -0.213 68.600 68.868 -0.092 0.000 0.866 58 T HN 0.269 nan 8.240 nan 0.000 0.444 59 I N 0.163 120.596 120.570 -0.228 0.000 2.142 59 I HA -0.156 4.014 4.170 0.001 0.000 0.240 59 I C 2.007 177.977 176.117 -0.246 0.000 1.078 59 I CA 1.507 62.606 61.300 -0.334 0.000 1.343 59 I CB -0.355 37.300 38.000 -0.575 0.000 1.046 59 I HN 0.163 nan 8.210 nan 0.000 0.405 60 F N 0.018 119.979 119.950 0.017 0.000 2.206 60 F HA -0.149 4.379 4.527 0.001 0.000 0.298 60 F C 2.902 178.748 175.800 0.076 0.000 1.090 60 F CA 1.280 59.327 58.000 0.078 0.000 1.323 60 F CB -1.159 37.951 39.000 0.184 0.000 1.028 60 F HN -0.004 nan 8.300 nan 0.000 0.492 61 S N 0.019 115.848 115.700 0.216 0.000 2.370 61 S HA -0.205 4.265 4.470 0.001 0.000 0.226 61 S C 1.860 176.506 174.600 0.076 0.000 1.033 61 S CA 1.910 60.195 58.200 0.142 0.000 1.011 61 S CB -0.400 62.855 63.200 0.092 0.000 0.852 61 S HN 0.279 nan 8.310 nan 0.000 0.457 62 D N 0.860 121.265 120.400 0.009 0.000 2.144 62 D HA -0.014 4.626 4.640 0.001 0.000 0.200 62 D C 1.940 178.190 176.300 -0.084 0.000 0.978 62 D CA 1.006 54.981 54.000 -0.042 0.000 0.833 62 D CB -0.336 40.414 40.800 -0.082 0.000 0.961 62 D HN 0.480 nan 8.370 nan 0.000 0.470 63 M N -0.334 119.179 119.600 -0.145 0.000 2.279 63 M HA 0.022 4.503 4.480 0.001 0.000 0.264 63 M C 0.604 176.819 176.300 -0.142 0.000 1.062 63 M CA 1.125 56.192 55.300 -0.388 0.000 1.099 63 M CB 0.005 32.103 32.600 -0.837 0.000 1.394 63 M HN 0.059 nan 8.290 nan 0.000 0.426 64 G N 1.122 110.002 108.800 0.133 0.000 3.383 64 G HA2 0.069 4.029 3.960 0.001 0.000 0.685 64 G HA3 0.069 4.029 3.960 0.001 0.000 0.685 64 G C -0.778 174.400 174.900 0.462 0.000 1.104 64 G CA -0.391 44.865 45.100 0.261 0.000 0.957 64 G HN 0.541 nan 8.290 nan 0.000 0.461 65 V N -0.060 120.035 119.914 0.301 0.000 3.167 65 V HA 0.813 4.934 4.120 0.001 0.000 0.310 65 V C 1.349 177.519 176.094 0.126 0.000 1.207 65 V CA -0.086 62.349 62.300 0.224 0.000 1.059 65 V CB 1.877 33.838 31.823 0.231 0.000 1.079 65 V HN 0.809 nan 8.190 nan 0.000 0.446 66 K N -0.186 120.255 120.400 0.068 0.000 2.098 66 K HA 0.250 4.571 4.320 0.001 0.000 0.203 66 K C 0.579 177.227 176.600 0.080 0.000 1.051 66 K CA 1.440 57.758 56.287 0.051 0.000 0.957 66 K CB 0.237 32.740 32.500 0.005 0.000 0.738 66 K HN 0.879 nan 8.250 nan 0.000 0.447 67 E N -0.369 119.897 120.200 0.109 0.000 2.380 67 E HA 0.297 4.647 4.350 0.001 0.000 0.281 67 E C -1.897 174.848 176.600 0.242 0.000 0.999 67 E CA -0.578 55.925 56.400 0.173 0.000 0.800 67 E CB 1.263 31.085 29.700 0.203 0.000 1.228 67 E HN 0.034 nan 8.360 nan 0.000 0.436 68 L N 2.658 124.016 121.223 0.225 0.000 2.388 68 L HA 0.645 4.986 4.340 0.001 0.000 0.264 68 L C -0.773 176.100 176.870 0.006 0.000 0.998 68 L CA -0.703 54.248 54.840 0.186 0.000 0.817 68 L CB 2.189 44.346 42.059 0.164 0.000 1.338 68 L HN 0.403 nan 8.230 nan 0.000 0.414 69 K N 1.505 121.756 120.400 -0.247 0.000 2.535 69 K HA 0.531 4.851 4.320 0.001 0.000 0.251 69 K C -1.661 174.729 176.600 -0.351 0.000 0.942 69 K CA -0.617 55.375 56.287 -0.492 0.000 0.798 69 K CB 2.401 34.156 32.500 -1.242 0.000 1.267 69 K HN 0.295 nan 8.250 nan 0.000 0.434 70 V N 5.804 125.595 119.914 -0.204 0.000 2.408 70 V HA 0.200 4.321 4.120 0.001 0.000 0.267 70 V C 0.157 176.069 176.094 -0.303 0.000 1.047 70 V CA -0.483 61.725 62.300 -0.153 0.000 0.937 70 V CB 0.734 32.533 31.823 -0.040 0.000 0.999 70 V HN 0.621 nan 8.190 nan 0.000 0.472 71 L N 4.479 125.442 121.223 -0.434 0.000 2.389 71 L HA 0.301 4.642 4.340 0.001 0.000 0.265 71 L C 0.398 176.989 176.870 -0.466 0.000 1.167 71 L CA -0.236 54.072 54.840 -0.887 0.000 1.045 71 L CB -0.018 41.608 42.059 -0.722 0.000 1.351 71 L HN 0.572 nan 8.230 nan 0.000 0.419 72 D N 3.549 123.830 120.400 -0.198 0.000 2.608 72 D HA 0.182 4.822 4.640 0.001 0.000 0.224 72 D C 0.173 176.565 176.300 0.154 0.000 1.123 72 D CA -0.176 53.846 54.000 0.036 0.000 1.030 72 D CB 0.073 40.928 40.800 0.091 0.000 1.093 72 D HN 0.299 nan 8.370 nan 0.000 0.497 73 I N 2.839 123.467 120.570 0.096 0.000 2.379 73 I HA 0.209 4.379 4.170 0.001 0.000 0.290 73 I C 1.584 177.748 176.117 0.077 0.000 1.063 73 I CA -0.156 61.226 61.300 0.138 0.000 1.351 73 I CB 0.892 38.950 38.000 0.097 0.000 1.410 73 I HN 0.139 nan 8.210 nan 0.000 0.505 74 R N 3.433 123.978 120.500 0.075 0.000 2.509 74 R HA 0.154 4.495 4.340 0.001 0.000 0.297 74 R C -0.802 175.519 176.300 0.035 0.000 0.951 74 R CA -0.126 56.002 56.100 0.047 0.000 1.103 74 R CB 0.412 30.738 30.300 0.044 0.000 1.283 74 R HN 0.762 nan 8.270 nan 0.000 0.534 75 D N -0.657 119.766 120.400 0.039 0.000 2.615 75 D HA 0.251 4.891 4.640 0.001 0.000 0.267 75 D C -0.522 175.796 176.300 0.030 0.000 1.236 75 D CA -0.867 53.150 54.000 0.027 0.000 0.839 75 D CB 0.957 41.769 40.800 0.020 0.000 1.380 75 D HN -0.243 nan 8.370 nan 0.000 0.433 84 Y N 1.525 121.868 120.300 0.071 0.000 2.200 84 Y HA 0.064 4.614 4.550 0.001 0.000 0.290 84 Y C 2.754 178.732 175.900 0.131 0.000 1.137 84 Y CA 0.872 59.028 58.100 0.094 0.000 1.163 84 Y CB -0.415 38.075 38.460 0.050 0.000 0.988 84 Y HN 0.180 nan 8.280 nan 0.000 0.518 85 R N -0.482 120.166 120.500 0.248 0.000 2.081 85 R HA -0.162 4.179 4.340 0.001 0.000 0.235 85 R C 2.202 178.587 176.300 0.141 0.000 1.131 85 R CA 1.340 57.535 56.100 0.160 0.000 0.960 85 R CB -0.821 29.539 30.300 0.099 0.000 0.856 85 R HN 0.224 nan 8.270 nan 0.000 0.436 86 L N 0.355 121.663 121.223 0.142 0.000 2.042 86 L HA -0.169 4.171 4.340 0.001 0.000 0.210 86 L C 1.986 178.932 176.870 0.127 0.000 1.076 86 L CA 1.644 56.551 54.840 0.112 0.000 0.749 86 L CB -0.574 41.548 42.059 0.106 0.000 0.893 86 L HN 0.049 nan 8.230 nan 0.000 0.432 87 F N -0.965 119.032 119.950 0.077 0.000 2.134 87 F HA -0.191 4.336 4.527 0.001 0.000 0.299 87 F C 2.201 178.024 175.800 0.039 0.000 1.097 87 F CA 1.783 59.821 58.000 0.062 0.000 1.264 87 F CB -0.287 38.762 39.000 0.082 0.000 1.001 87 F HN -0.084 nan 8.300 nan 0.000 0.479 88 V N 0.278 120.302 119.914 0.182 0.000 2.407 88 V HA -0.241 3.879 4.120 0.001 0.000 0.248 88 V C 2.288 178.369 176.094 -0.021 0.000 1.055 88 V CA 1.909 64.257 62.300 0.081 0.000 1.049 88 V CB -0.588 31.302 31.823 0.111 0.000 0.662 88 V HN 0.277 nan 8.190 nan 0.000 0.455 89 E N -0.020 120.170 120.200 -0.017 0.000 2.150 89 E HA -0.211 4.140 4.350 0.001 0.000 0.193 89 E C 2.196 178.738 176.600 -0.098 0.000 0.985 89 E CA 1.134 57.510 56.400 -0.040 0.000 0.814 89 E CB -0.149 29.541 29.700 -0.017 0.000 0.752 89 E HN 0.707 nan 8.360 nan 0.000 0.466 90 Q N -0.123 119.572 119.800 -0.176 0.000 2.376 90 Q HA 0.033 4.373 4.340 0.001 0.000 0.206 90 Q C 1.411 177.214 176.000 -0.327 0.000 0.921 90 Q CA 0.284 55.941 55.803 -0.243 0.000 0.911 90 Q CB 0.147 28.712 28.738 -0.289 0.000 1.032 90 Q HN 0.308 nan 8.270 nan 0.000 0.510 91 C N 0.027 119.084 119.300 -0.404 0.000 2.639 91 C HA 0.328 4.789 4.460 0.001 0.000 0.360 91 C C 1.858 176.726 174.990 -0.203 0.000 1.351 91 C CA 0.218 58.998 59.018 -0.396 0.000 2.408 91 C CB 0.594 28.147 27.740 -0.312 0.000 2.517 91 C HN 0.479 nan 8.230 nan 0.000 0.696 92 T N -1.956 112.495 114.554 -0.171 0.000 2.975 92 T HA 0.502 4.852 4.350 0.001 0.000 0.257 92 T C 0.509 175.131 174.700 -0.130 0.000 1.003 92 T CA 0.481 62.491 62.100 -0.149 0.000 0.932 92 T CB -0.071 68.686 68.868 -0.186 0.000 1.087 92 T HN 1.808 nan 8.240 nan 0.000 0.512 93 G N 0.855 109.612 108.800 -0.071 0.000 2.732 93 G HA2 0.578 4.539 3.960 0.001 0.000 0.296 93 G HA3 0.578 4.539 3.960 0.001 0.000 0.296 93 G C -1.948 173.097 174.900 0.242 0.000 1.448 93 G CA -0.716 44.406 45.100 0.036 0.000 0.911 93 G HN 0.188 nan 8.290 nan 0.000 0.528 94 I N 0.971 121.752 120.570 0.350 0.000 2.545 94 I HA 0.497 4.668 4.170 0.001 0.000 0.292 94 I C -1.382 174.833 176.117 0.165 0.000 1.040 94 I CA -0.854 60.599 61.300 0.254 0.000 1.068 94 I CB 1.914 39.983 38.000 0.116 0.000 1.251 94 I HN 0.494 nan 8.210 nan 0.000 0.424 95 F N 6.781 126.667 119.950 -0.107 0.000 2.449 95 F HA 0.554 5.081 4.527 0.001 0.000 0.342 95 F C -0.504 175.145 175.800 -0.252 0.000 1.127 95 F CA -0.632 57.142 58.000 -0.377 0.000 0.975 95 F CB 1.385 40.127 39.000 -0.430 0.000 1.146 95 F HN 0.299 nan 8.300 nan 0.000 0.444 96 M N 6.195 125.397 119.600 -0.662 0.000 2.088 96 M HA 0.263 4.744 4.480 0.001 0.000 0.346 96 M C 0.244 176.231 176.300 -0.522 0.000 1.111 96 M CA -0.679 54.371 55.300 -0.416 0.000 1.017 96 M CB 1.501 33.914 32.600 -0.311 0.000 1.568 96 M HN 0.710 nan 8.290 nan 0.000 0.445 97 T N 0.754 115.188 114.554 -0.200 0.000 2.754 97 T HA 0.554 4.904 4.350 0.001 0.000 0.286 97 T C 0.752 175.438 174.700 -0.022 0.000 0.997 97 T CA -0.602 61.466 62.100 -0.053 0.000 0.982 97 T CB 1.022 69.977 68.868 0.145 0.000 1.027 97 T HN 0.726 nan 8.240 nan 0.000 0.529 98 G N -1.253 107.597 108.800 0.083 0.000 2.621 98 G HA2 0.578 4.538 3.960 0.001 0.000 0.271 98 G HA3 0.578 4.538 3.960 0.001 0.000 0.271 98 G C 0.451 175.392 174.900 0.067 0.000 1.236 98 G CA -0.265 44.881 45.100 0.077 0.000 0.958 98 G HN 1.565 nan 8.290 nan 0.000 0.512 99 G N -0.724 108.108 108.800 0.052 0.000 2.249 99 G HA2 0.204 4.165 3.960 0.001 0.000 0.089 99 G HA3 0.204 4.165 3.960 0.001 0.000 0.089 99 G C -1.418 173.491 174.900 0.015 0.000 1.206 99 G CA 0.222 45.341 45.100 0.032 0.000 1.190 99 G HN 0.925 nan 8.290 nan 0.000 0.454 100 D N 0.362 120.765 120.400 0.005 0.000 2.391 100 D HA 0.513 5.154 4.640 0.001 0.000 0.245 100 D C 1.611 177.905 176.300 -0.010 0.000 1.069 100 D CA -0.097 53.901 54.000 -0.004 0.000 0.831 100 D CB 1.359 42.155 40.800 -0.006 0.000 1.204 100 D HN 0.473 nan 8.370 nan 0.000 0.503 101 Q N 3.779 123.570 119.800 -0.014 0.000 2.172 101 Q HA -0.100 4.241 4.340 0.001 0.000 0.200 101 Q C 1.467 177.451 176.000 -0.027 0.000 0.964 101 Q CA 0.956 56.745 55.803 -0.024 0.000 0.855 101 Q CB -0.195 28.527 28.738 -0.027 0.000 0.918 101 Q HN 0.615 nan 8.270 nan 0.000 0.444 102 L N 0.686 121.896 121.223 -0.021 0.000 2.083 102 L HA -0.100 4.240 4.340 0.001 0.000 0.209 102 L C 3.031 179.890 176.870 -0.018 0.000 1.083 102 L CA 1.504 56.332 54.840 -0.021 0.000 0.752 102 L CB -0.466 41.583 42.059 -0.017 0.000 0.899 102 L HN 0.220 nan 8.230 nan 0.000 0.433 103 R N 0.258 120.750 120.500 -0.014 0.000 2.073 103 R HA -0.217 4.123 4.340 0.001 0.000 0.234 103 R C 2.351 178.644 176.300 -0.012 0.000 1.134 103 R CA 1.562 57.656 56.100 -0.009 0.000 0.952 103 R CB -0.294 30.003 30.300 -0.004 0.000 0.850 103 R HN 0.176 nan 8.270 nan 0.000 0.433 104 L N 0.705 121.917 121.223 -0.018 0.000 2.012 104 L HA -0.211 4.130 4.340 0.001 0.000 0.210 104 L C 2.368 179.222 176.870 -0.027 0.000 1.073 104 L CA 1.798 56.624 54.840 -0.024 0.000 0.748 104 L CB -1.046 40.991 42.059 -0.036 0.000 0.891 104 L HN 0.341 nan 8.230 nan 0.000 0.431 105 C N -0.087 119.194 119.300 -0.031 0.000 2.425 105 C HA -0.044 4.416 4.460 0.001 0.000 0.277 105 C C 2.830 177.806 174.990 -0.023 0.000 1.280 105 C CA 0.733 59.732 59.018 -0.033 0.000 1.744 105 C CB -1.706 26.009 27.740 -0.042 0.000 1.989 105 C HN 0.761 nan 8.230 nan 0.000 0.491 106 G N -0.219 108.571 108.800 -0.017 0.000 2.450 106 G HA2 -0.155 3.805 3.960 0.001 0.000 0.220 106 G HA3 -0.155 3.805 3.960 0.001 0.000 0.220 106 G C 1.531 176.428 174.900 -0.005 0.000 1.130 106 G CA 0.783 45.877 45.100 -0.011 0.000 0.760 106 G HN 0.567 nan 8.290 nan 0.000 0.557 107 L N -0.414 120.807 121.223 -0.004 0.000 2.307 107 L HA 0.221 4.561 4.340 0.001 0.000 0.211 107 L C 2.204 179.077 176.870 0.006 0.000 1.099 107 L CA 0.067 54.910 54.840 0.005 0.000 0.816 107 L CB 0.051 42.116 42.059 0.009 0.000 0.952 107 L HN 0.112 nan 8.230 nan 0.000 0.455 108 L N -0.821 120.400 121.223 -0.004 0.000 2.500 108 L HA 0.311 4.652 4.340 0.001 0.000 0.219 108 L C 1.320 178.185 176.870 -0.008 0.000 1.057 108 L CA 0.324 55.161 54.840 -0.005 0.000 0.854 108 L CB -0.743 41.307 42.059 -0.016 0.000 1.078 108 L HN 0.020 nan 8.230 nan 0.000 0.480 109 A N 0.539 123.351 122.820 -0.014 0.000 2.511 109 A HA 0.102 4.423 4.320 0.001 0.000 0.242 109 A C 0.448 178.026 177.584 -0.009 0.000 1.069 109 A CA 0.192 52.220 52.037 -0.016 0.000 0.763 109 A CB -0.242 18.746 19.000 -0.020 0.000 1.001 109 A HN 0.543 nan 8.150 nan 0.000 0.498 110 D N 0.279 120.673 120.400 -0.010 0.000 2.723 110 D HA -0.143 4.498 4.640 0.001 0.000 0.236 110 D C 0.268 176.567 176.300 -0.002 0.000 1.138 110 D CA 1.718 55.714 54.000 -0.007 0.000 0.676 110 D CB -1.876 38.920 40.800 -0.006 0.000 1.069 110 D HN 0.990 nan 8.370 nan 0.000 0.430 111 T N -4.174 110.381 114.554 0.001 0.000 2.885 111 T HA 0.543 4.893 4.350 0.001 0.000 0.285 111 T C -1.904 172.803 174.700 0.012 0.000 1.019 111 T CA -1.848 60.258 62.100 0.010 0.000 1.010 111 T CB 3.023 71.902 68.868 0.019 0.000 1.022 111 T HN -0.372 nan 8.240 nan 0.000 0.466 112 P HA -0.062 nan 4.420 nan 0.000 0.216 112 P C 1.616 178.932 177.300 0.027 0.000 1.150 112 P CA 0.385 63.496 63.100 0.019 0.000 0.843 112 P CB 0.029 31.742 31.700 0.022 0.000 0.787 113 L N -1.669 119.578 121.223 0.040 0.000 2.027 113 L HA -0.099 4.241 4.340 0.001 0.000 0.206 113 L C 2.386 179.277 176.870 0.035 0.000 1.074 113 L CA 1.907 56.779 54.840 0.053 0.000 0.745 113 L CB -0.977 41.130 42.059 0.080 0.000 0.898 113 L HN -0.117 nan 8.230 nan 0.000 0.433 114 M N -0.686 118.927 119.600 0.021 0.000 2.200 114 M HA -0.143 4.338 4.480 0.001 0.000 0.265 114 M C 1.636 177.935 176.300 -0.001 0.000 1.066 114 M CA 1.579 56.882 55.300 0.006 0.000 1.127 114 M CB -0.542 32.056 32.600 -0.004 0.000 1.379 114 M HN 0.213 nan 8.290 nan 0.000 0.420 115 D N -0.407 119.993 120.400 -0.001 0.000 2.144 115 D HA -0.168 4.473 4.640 0.001 0.000 0.199 115 D C 2.098 178.397 176.300 -0.002 0.000 0.984 115 D CA 1.115 55.109 54.000 -0.009 0.000 0.834 115 D CB -0.284 40.511 40.800 -0.009 0.000 0.955 115 D HN 0.262 nan 8.370 nan 0.000 0.465 116 R N 0.569 121.074 120.500 0.010 0.000 2.073 116 R HA 0.057 4.398 4.340 0.001 0.000 0.229 116 R C 2.263 178.574 176.300 0.017 0.000 1.120 116 R CA 0.675 56.784 56.100 0.015 0.000 0.967 116 R CB -0.630 29.684 30.300 0.023 0.000 0.862 116 R HN 0.159 nan 8.270 nan 0.000 0.436 117 I N 0.176 120.758 120.570 0.019 0.000 2.127 117 I HA -0.328 3.843 4.170 0.001 0.000 0.241 117 I C 2.655 178.781 176.117 0.015 0.000 1.075 117 I CA 1.582 62.894 61.300 0.019 0.000 1.334 117 I CB -0.356 37.654 38.000 0.017 0.000 1.040 117 I HN 0.225 nan 8.210 nan 0.000 0.405 118 R N 0.495 120.997 120.500 0.004 0.000 2.091 118 R HA -0.252 4.089 4.340 0.001 0.000 0.238 118 R C 2.347 178.663 176.300 0.028 0.000 1.136 118 R CA 1.944 58.044 56.100 0.000 0.000 0.959 118 R CB -0.249 30.033 30.300 -0.030 0.000 0.856 118 R HN 0.448 nan 8.270 nan 0.000 0.437 119 Q N 0.138 119.951 119.800 0.021 0.000 2.050 119 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 119 Q C 2.052 178.090 176.000 0.063 0.000 0.980 119 Q CA 1.491 57.320 55.803 0.044 0.000 0.840 119 Q CB 0.086 28.837 28.738 0.021 0.000 0.898 119 Q HN 0.294 nan 8.270 nan 0.000 0.424 120 R N -0.525 119.997 120.500 0.036 0.000 2.115 120 R HA -0.087 4.253 4.340 0.001 0.000 0.230 120 R C 2.292 178.610 176.300 0.029 0.000 1.111 120 R CA 1.249 57.363 56.100 0.023 0.000 0.976 120 R CB -0.159 30.145 30.300 0.007 0.000 0.870 120 R HN 0.181 nan 8.270 nan 0.000 0.445 121 V N -0.038 119.902 119.914 0.043 0.000 2.307 121 V HA -0.243 3.877 4.120 0.001 0.000 0.245 121 V C 2.091 178.222 176.094 0.062 0.000 1.045 121 V CA 2.042 64.368 62.300 0.045 0.000 1.024 121 V CB -0.612 31.237 31.823 0.043 0.000 0.651 121 V HN 0.326 nan 8.190 nan 0.000 0.449 122 H N 0.746 119.808 119.070 -0.013 0.000 2.421 122 H HA -0.080 4.476 4.556 0.001 0.000 0.298 122 H C 1.914 177.238 175.328 -0.007 0.000 1.087 122 H CA 1.615 57.657 56.048 -0.011 0.000 1.330 122 H CB 0.010 29.762 29.762 -0.016 0.000 1.388 122 H HN 0.329 nan 8.280 nan 0.000 0.526 123 N N -0.302 118.409 118.700 0.019 0.000 2.398 123 N HA 0.054 4.795 4.740 0.001 0.000 0.188 123 N C 0.835 176.317 175.510 -0.047 0.000 1.122 123 N CA 0.894 53.926 53.050 -0.029 0.000 0.866 123 N CB 0.439 38.933 38.487 0.012 0.000 0.970 123 N HN 0.579 nan 8.380 nan 0.000 0.462 124 G N 0.891 109.664 108.800 -0.045 0.000 2.147 124 G HA2 -0.295 3.665 3.960 0.001 0.000 0.244 124 G HA3 -0.295 3.665 3.960 0.001 0.000 0.244 124 G C 0.744 175.625 174.900 -0.033 0.000 1.005 124 G CA 0.434 45.509 45.100 -0.041 0.000 0.713 124 G HN 0.442 nan 8.290 nan 0.000 0.515 125 E N -0.695 119.490 120.200 -0.026 0.000 2.190 125 E HA 0.284 4.634 4.350 0.001 0.000 0.191 125 E C 1.490 178.066 176.600 -0.041 0.000 0.978 125 E CA 1.032 57.412 56.400 -0.033 0.000 0.839 125 E CB 0.335 30.018 29.700 -0.028 0.000 0.787 125 E HN 0.892 nan 8.360 nan 0.000 0.473 126 I N -2.728 117.827 120.570 -0.025 0.000 2.969 126 I HA 0.469 4.639 4.170 0.001 0.000 0.307 126 I C -0.529 175.591 176.117 0.004 0.000 1.149 126 I CA -1.097 60.188 61.300 -0.026 0.000 1.008 126 I CB 2.363 40.353 38.000 -0.015 0.000 1.232 126 I HN -0.320 nan 8.210 nan 0.000 0.435 127 S N 3.168 118.874 115.700 0.009 0.000 2.610 127 S HA 0.718 5.188 4.470 0.001 0.000 0.273 127 S C -0.633 174.091 174.600 0.206 0.000 1.274 127 S CA -0.508 57.747 58.200 0.091 0.000 1.023 127 S CB 1.431 64.666 63.200 0.059 0.000 0.962 127 S HN 0.523 nan 8.310 nan 0.000 0.523 128 L N 2.067 123.415 121.223 0.209 0.000 2.436 128 L HA 0.825 5.165 4.340 0.001 0.000 0.268 128 L C -0.787 176.114 176.870 0.051 0.000 0.974 128 L CA -0.222 54.697 54.840 0.131 0.000 0.826 128 L CB 1.336 43.410 42.059 0.024 0.000 1.291 128 L HN 0.728 nan 8.230 nan 0.000 0.406 129 A N 2.826 125.525 122.820 -0.201 0.000 2.401 129 A HA 0.982 5.303 4.320 0.001 0.000 0.310 129 A C -0.511 176.678 177.584 -0.658 0.000 1.075 129 A CA -0.049 51.739 52.037 -0.414 0.000 0.746 129 A CB 1.709 20.325 19.000 -0.641 0.000 1.277 129 A HN 1.014 nan 8.150 nan 0.000 0.425 130 G N -0.328 108.144 108.800 -0.546 0.000 2.701 130 G HA2 0.567 4.528 3.960 0.001 0.000 0.300 130 G HA3 0.567 4.528 3.960 0.001 0.000 0.300 130 G C -1.024 173.624 174.900 -0.420 0.000 1.410 130 G CA -0.143 44.617 45.100 -0.566 0.000 1.014 130 G HN 0.860 nan 8.290 nan 0.000 0.509 131 T N 0.340 114.649 114.554 -0.408 0.000 2.863 131 T HA 0.616 4.966 4.350 0.001 0.000 0.285 131 T C 0.873 175.532 174.700 -0.068 0.000 1.009 131 T CA 1.057 63.058 62.100 -0.165 0.000 0.989 131 T CB 1.302 70.154 68.868 -0.027 0.000 1.004 131 T HN 1.756 nan 8.240 nan 0.000 0.455 132 S N 3.074 118.766 115.700 -0.014 0.000 4.139 132 S HA -0.334 4.136 4.470 0.001 0.000 0.603 132 S C 1.996 176.621 174.600 0.041 0.000 1.897 132 S CA 2.037 60.292 58.200 0.092 0.000 4.241 132 S CB -1.770 61.565 63.200 0.224 0.000 0.221 132 S HN 1.736 nan 8.310 nan 0.000 0.488 133 A N 1.066 123.909 122.820 0.037 0.000 1.948 133 A HA 0.035 4.356 4.320 0.001 0.000 0.220 133 A C 2.571 180.122 177.584 -0.055 0.000 1.177 133 A CA 2.799 54.832 52.037 -0.007 0.000 0.636 133 A CB -1.685 17.313 19.000 -0.005 0.000 0.815 133 A HN 1.735 nan 8.150 nan 0.000 0.449 134 G N -1.089 107.653 108.800 -0.097 0.000 2.448 134 G HA2 0.059 4.019 3.960 0.001 0.000 0.219 134 G HA3 0.059 4.019 3.960 0.001 0.000 0.219 134 G C 1.577 176.374 174.900 -0.171 0.000 1.127 134 G CA 1.327 46.324 45.100 -0.171 0.000 0.766 134 G HN 0.814 nan 8.290 nan 0.000 0.552 135 A N 1.009 123.750 122.820 -0.132 0.000 1.898 135 A HA 0.478 4.799 4.320 0.001 0.000 0.214 135 A C 2.774 180.302 177.584 -0.094 0.000 1.183 135 A CA 1.681 53.649 52.037 -0.115 0.000 0.622 135 A CB -0.664 18.285 19.000 -0.085 0.000 0.824 135 A HN 0.652 nan 8.150 nan 0.000 0.444 136 A N 0.197 122.978 122.820 -0.065 0.000 1.978 136 A HA -0.047 4.274 4.320 0.001 0.000 0.220 136 A C 2.113 179.654 177.584 -0.071 0.000 1.170 136 A CA 1.992 53.998 52.037 -0.052 0.000 0.636 136 A CB -1.149 17.835 19.000 -0.027 0.000 0.810 136 A HN 1.178 nan 8.150 nan 0.000 0.448 137 V N -3.389 116.476 119.914 -0.082 0.000 3.510 137 V HA -0.050 4.070 4.120 0.001 0.000 0.270 137 V C 1.858 177.891 176.094 -0.102 0.000 1.201 137 V CA 1.134 63.381 62.300 -0.088 0.000 1.166 137 V CB -0.795 30.977 31.823 -0.084 0.000 0.825 137 V HN 0.404 nan 8.190 nan 0.000 0.484 138 M N 1.498 121.028 119.600 -0.117 0.000 2.175 138 M HA 0.152 4.632 4.480 0.001 0.000 0.264 138 M C 1.455 177.677 176.300 -0.131 0.000 1.063 138 M CA 1.386 56.602 55.300 -0.140 0.000 1.119 138 M CB -1.071 31.418 32.600 -0.184 0.000 1.377 138 M HN 0.568 nan 8.290 nan 0.000 0.415 139 G N -1.753 106.980 108.800 -0.112 0.000 2.580 139 G HA2 0.124 4.084 3.960 0.001 0.000 0.278 139 G HA3 0.124 4.084 3.960 0.001 0.000 0.278 139 G C 0.371 175.225 174.900 -0.076 0.000 1.212 139 G CA -0.175 44.874 45.100 -0.085 0.000 0.939 139 G HN 0.371 nan 8.290 nan 0.000 0.513 140 H N -0.779 118.189 119.070 -0.170 0.000 2.363 140 H HA 0.023 4.580 4.556 0.001 0.000 0.301 140 H C 0.543 175.637 175.328 -0.389 0.000 1.074 140 H CA 1.073 56.954 56.048 -0.278 0.000 1.354 140 H CB -0.064 29.494 29.762 -0.339 0.000 1.397 140 H HN 0.401 nan 8.280 nan 0.000 0.516 141 H N 0.211 119.096 119.070 -0.309 0.000 2.473 141 H HA 0.290 4.846 4.556 0.001 0.000 0.327 141 H C -0.350 174.858 175.328 -0.200 0.000 1.105 141 H CA -0.299 55.536 56.048 -0.355 0.000 1.280 141 H CB 1.330 30.828 29.762 -0.441 0.000 1.450 141 H HN 0.352 nan 8.280 nan 0.000 0.492 142 M N 3.278 122.848 119.600 -0.050 0.000 2.457 142 M HA 0.408 4.888 4.480 0.001 0.000 0.300 142 M C -1.394 174.900 176.300 -0.010 0.000 1.141 142 M CA -0.756 54.517 55.300 -0.044 0.000 0.901 142 M CB 1.785 34.341 32.600 -0.074 0.000 1.687 142 M HN 0.431 nan 8.290 nan 0.000 0.449 143 I N 4.394 124.961 120.570 -0.004 0.000 2.308 143 I HA 0.254 4.425 4.170 0.001 0.000 0.293 143 I C 0.834 176.951 176.117 0.001 0.000 1.078 143 I CA -0.135 61.170 61.300 0.009 0.000 1.292 143 I CB 1.386 39.399 38.000 0.021 0.000 1.423 143 I HN 0.966 nan 8.210 nan 0.000 0.493 144 A N 5.094 127.913 122.820 -0.002 0.000 2.178 144 A HA 0.570 4.890 4.320 0.001 0.000 0.211 144 A C 0.998 178.578 177.584 -0.006 0.000 1.157 144 A CA 0.706 52.738 52.037 -0.007 0.000 0.780 144 A CB 0.042 19.036 19.000 -0.011 0.000 0.828 144 A HN 0.814 nan 8.150 nan 0.000 0.476 145 G N -3.501 105.298 108.800 -0.002 0.000 2.322 145 G HA2 0.606 4.567 3.960 0.001 0.000 0.295 145 G HA3 0.606 4.567 3.960 0.001 0.000 0.295 145 G C -0.367 174.530 174.900 -0.005 0.000 1.369 145 G CA 0.069 45.165 45.100 -0.007 0.000 0.821 145 G HN 1.758 nan 8.290 nan 0.000 0.536 146 G N -1.535 107.257 108.800 -0.014 0.000 2.339 146 G HA2 0.556 4.516 3.960 0.001 0.000 0.381 146 G HA3 0.556 4.516 3.960 0.001 0.000 0.381 146 G C -0.534 174.348 174.900 -0.029 0.000 1.400 146 G CA 0.456 45.546 45.100 -0.018 0.000 1.002 146 G HN 1.506 nan 8.290 nan 0.000 0.633 147 S N -1.159 114.517 115.700 -0.040 0.000 2.776 147 S HA 0.963 5.433 4.470 0.001 0.000 0.306 147 S C 0.245 174.807 174.600 -0.064 0.000 1.114 147 S CA -0.123 58.044 58.200 -0.055 0.000 0.973 147 S CB 1.784 64.944 63.200 -0.066 0.000 1.250 147 S HN 1.047 nan 8.310 nan 0.000 0.549 148 S N -0.952 114.702 115.700 -0.076 0.000 2.841 148 S HA 0.742 5.213 4.470 0.001 0.000 0.318 148 S C 0.589 175.130 174.600 -0.097 0.000 1.127 148 S CA -0.080 58.069 58.200 -0.085 0.000 0.883 148 S CB 1.087 64.235 63.200 -0.085 0.000 1.271 148 S HN 1.493 nan 8.310 nan 0.000 0.567 149 G N 0.543 109.286 108.800 -0.094 0.000 2.153 149 G HA2 -0.188 3.772 3.960 0.001 0.000 0.252 149 G HA3 -0.188 3.772 3.960 0.001 0.000 0.252 149 G C -0.401 174.401 174.900 -0.164 0.000 0.994 149 G CA 0.413 45.450 45.100 -0.104 0.000 0.698 149 G HN 0.564 nan 8.290 nan 0.000 0.521 150 E N -0.619 119.466 120.200 -0.191 0.000 2.367 150 E HA 0.419 4.769 4.350 0.001 0.000 0.273 150 E C 0.559 177.035 176.600 -0.206 0.000 0.903 150 E CA -1.240 54.943 56.400 -0.361 0.000 0.764 150 E CB 1.252 30.704 29.700 -0.414 0.000 1.252 150 E HN 0.383 nan 8.360 nan 0.000 0.446 151 W N 0.316 121.615 121.300 -0.001 0.000 2.123 151 W HA 0.255 4.915 4.660 0.001 0.000 0.351 151 W C -2.529 173.992 176.519 0.003 0.000 1.292 151 W CA -1.980 55.368 57.345 0.004 0.000 1.263 151 W CB -0.999 28.467 29.460 0.010 0.000 1.165 151 W HN 0.200 nan 8.180 nan 0.000 0.590 152 P HA 0.003 nan 4.420 nan 0.000 0.264 152 P C -0.889 176.596 177.300 0.309 0.000 1.193 152 P CA 0.473 63.710 63.100 0.228 0.000 0.763 152 P CB 0.357 32.148 31.700 0.153 0.000 0.810 153 N N -0.233 118.594 118.700 0.212 0.000 2.745 153 N HA 0.278 5.018 4.740 0.001 0.000 0.256 153 N C 0.373 175.942 175.510 0.098 0.000 1.268 153 N CA -1.071 52.102 53.050 0.205 0.000 0.887 153 N CB 1.103 39.803 38.487 0.356 0.000 1.575 153 N HN -0.070 nan 8.380 nan 0.000 0.496 154 R N 0.197 120.736 120.500 0.066 0.000 2.105 154 R HA -0.093 4.247 4.340 0.001 0.000 0.239 154 R C 1.505 177.819 176.300 0.023 0.000 1.135 154 R CA 1.787 57.903 56.100 0.027 0.000 0.967 154 R CB -0.504 29.799 30.300 0.005 0.000 0.861 154 R HN 0.750 nan 8.270 nan 0.000 0.442 155 A N 0.763 123.602 122.820 0.031 0.000 2.168 155 A HA -0.079 4.241 4.320 0.001 0.000 0.215 155 A C 1.911 179.494 177.584 -0.001 0.000 1.152 155 A CA 0.561 52.606 52.037 0.013 0.000 0.716 155 A CB -0.171 18.838 19.000 0.015 0.000 0.794 155 A HN 0.194 nan 8.150 nan 0.000 0.465 156 L N -1.112 120.112 121.223 0.002 0.000 2.291 156 L HA 0.155 4.495 4.340 0.001 0.000 0.214 156 L C 0.698 177.563 176.870 -0.008 0.000 1.120 156 L CA 1.183 56.013 54.840 -0.016 0.000 0.799 156 L CB 0.107 42.158 42.059 -0.013 0.000 0.925 156 L HN 0.158 nan 8.230 nan 0.000 0.446 157 V N -0.243 119.673 119.914 0.005 0.000 2.680 157 V HA 0.425 4.546 4.120 0.001 0.000 0.309 157 V C -1.321 174.779 176.094 0.009 0.000 1.052 157 V CA -0.904 61.402 62.300 0.010 0.000 0.908 157 V CB 1.908 33.745 31.823 0.022 0.000 1.001 157 V HN 0.073 nan 8.190 nan 0.000 0.431 158 D N 6.689 127.094 120.400 0.008 0.000 2.427 158 D HA 0.409 5.049 4.640 0.001 0.000 0.226 158 D C -0.230 176.079 176.300 0.015 0.000 1.076 158 D CA -0.228 53.777 54.000 0.008 0.000 0.849 158 D CB 1.386 42.186 40.800 0.000 0.000 1.052 158 D HN 0.319 nan 8.370 nan 0.000 0.515 159 M N 1.452 121.068 119.600 0.026 0.000 2.314 159 M HA 0.712 5.192 4.480 0.001 0.000 0.342 159 M C 0.208 176.525 176.300 0.029 0.000 1.171 159 M CA -0.739 54.586 55.300 0.041 0.000 1.098 159 M CB 1.329 33.979 32.600 0.082 0.000 1.559 159 M HN 0.403 nan 8.290 nan 0.000 0.459 160 A N 2.051 124.879 122.820 0.012 0.000 2.568 160 A HA 0.802 5.122 4.320 0.001 0.000 0.291 160 A C -1.378 176.158 177.584 -0.080 0.000 1.159 160 A CA -0.675 51.349 52.037 -0.021 0.000 0.679 160 A CB 1.083 20.066 19.000 -0.029 0.000 1.285 160 A HN 0.482 nan 8.150 nan 0.000 0.428 161 V N 1.052 120.888 119.914 -0.130 0.000 2.439 161 V HA 0.584 4.704 4.120 0.001 0.000 0.282 161 V C 1.091 177.067 176.094 -0.195 0.000 1.039 161 V CA 0.487 62.628 62.300 -0.265 0.000 0.913 161 V CB 0.948 32.626 31.823 -0.241 0.000 0.983 161 V HN 1.262 nan 8.190 nan 0.000 0.460 162 G N 2.918 111.577 108.800 -0.236 0.000 2.641 162 G HA2 0.479 4.439 3.960 0.001 0.000 0.239 162 G HA3 0.479 4.439 3.960 0.001 0.000 0.239 162 G C 0.453 175.294 174.900 -0.098 0.000 1.402 162 G CA -0.660 44.356 45.100 -0.140 0.000 1.046 162 G HN 0.610 nan 8.290 nan 0.000 0.565 163 L N 0.362 121.540 121.223 -0.075 0.000 2.567 163 L HA 0.239 4.580 4.340 0.001 0.000 0.225 163 L C 1.833 178.677 176.870 -0.043 0.000 1.119 163 L CA 0.607 55.414 54.840 -0.054 0.000 0.871 163 L CB 0.005 42.027 42.059 -0.061 0.000 1.036 163 L HN 0.873 nan 8.230 nan 0.000 0.459 164 G N 0.730 109.507 108.800 -0.038 0.000 2.246 164 G HA2 -0.263 3.698 3.960 0.001 0.000 0.273 164 G HA3 -0.263 3.698 3.960 0.001 0.000 0.273 164 G C 0.745 175.605 174.900 -0.067 0.000 1.055 164 G CA 0.238 45.321 45.100 -0.028 0.000 0.851 164 G HN 0.194 nan 8.290 nan 0.000 0.500 165 I N -0.931 119.591 120.570 -0.080 0.000 2.286 165 I HA 0.026 4.197 4.170 0.001 0.000 0.245 165 I C 1.398 177.459 176.117 -0.093 0.000 1.104 165 I CA 1.161 62.411 61.300 -0.083 0.000 1.397 165 I CB -0.711 37.228 38.000 -0.101 0.000 1.072 165 I HN 0.122 nan 8.210 nan 0.000 0.417 166 V N 3.695 123.524 119.914 -0.141 0.000 2.409 166 V HA 0.326 4.446 4.120 0.001 0.000 0.291 166 V C -2.352 173.688 176.094 -0.090 0.000 1.020 166 V CA -1.604 60.588 62.300 -0.179 0.000 0.848 166 V CB 1.610 33.164 31.823 -0.448 0.000 0.990 166 V HN 0.047 nan 8.190 nan 0.000 0.430 167 P HA 0.210 nan 4.420 nan 0.000 0.275 167 P C -0.021 177.307 177.300 0.046 0.000 1.227 167 P CA 0.246 63.354 63.100 0.013 0.000 0.781 167 P CB 0.575 32.298 31.700 0.039 0.000 0.906 168 E N -0.142 120.091 120.200 0.055 0.000 2.586 168 E HA -0.202 4.148 4.350 0.001 0.000 0.259 168 E C 0.336 176.988 176.600 0.086 0.000 1.107 168 E CA 0.917 57.367 56.400 0.084 0.000 0.754 168 E CB -2.168 27.590 29.700 0.096 0.000 1.335 168 E HN 0.654 nan 8.360 nan 0.000 0.411 169 I N -3.914 116.687 120.570 0.051 0.000 2.892 169 I HA 0.729 4.900 4.170 0.001 0.000 0.306 169 I C -0.391 175.732 176.117 0.009 0.000 1.078 169 I CA -1.350 59.973 61.300 0.038 0.000 1.032 169 I CB 2.507 40.526 38.000 0.031 0.000 1.229 169 I HN -0.137 nan 8.210 nan 0.000 0.435 170 V N 5.170 125.081 119.914 -0.005 0.000 2.531 170 V HA 0.565 4.685 4.120 0.001 0.000 0.301 170 V C -0.715 175.341 176.094 -0.064 0.000 1.034 170 V CA -0.408 61.879 62.300 -0.021 0.000 0.865 170 V CB 1.940 33.768 31.823 0.008 0.000 0.995 170 V HN 0.636 nan 8.190 nan 0.000 0.424 171 V N 6.024 125.894 119.914 -0.074 0.000 2.472 171 V HA 0.579 4.699 4.120 0.001 0.000 0.290 171 V C -0.289 175.759 176.094 -0.076 0.000 1.037 171 V CA -0.324 61.915 62.300 -0.102 0.000 0.908 171 V CB 1.749 33.515 31.823 -0.096 0.000 0.985 171 V HN 0.947 nan 8.190 nan 0.000 0.454 172 D N 2.300 122.635 120.400 -0.109 0.000 2.419 172 D HA 0.730 5.370 4.640 0.001 0.000 0.234 172 D C -0.711 175.594 176.300 0.009 0.000 1.014 172 D CA -0.377 53.620 54.000 -0.005 0.000 0.919 172 D CB 2.362 43.228 40.800 0.110 0.000 1.366 172 D HN 0.649 nan 8.370 nan 0.000 0.490 173 Q N -0.587 119.286 119.800 0.121 0.000 2.615 173 Q HA 0.448 4.788 4.340 0.001 0.000 0.298 173 Q C -0.591 175.565 176.000 0.259 0.000 1.023 173 Q CA -0.685 55.194 55.803 0.126 0.000 0.768 173 Q CB 0.806 29.589 28.738 0.075 0.000 1.500 173 Q HN 0.492 nan 8.270 nan 0.000 0.441 174 H N -0.135 118.996 119.070 0.101 0.000 2.557 174 H HA -0.218 4.339 4.556 0.001 0.000 0.319 174 H C -0.224 175.175 175.328 0.118 0.000 1.102 174 H CA 0.805 56.910 56.048 0.095 0.000 1.126 174 H CB -0.866 28.929 29.762 0.055 0.000 1.498 174 H HN 0.643 nan 8.280 nan 0.000 0.411 175 F N 0.920 120.899 119.950 0.048 0.000 2.022 175 F HA -0.126 4.401 4.527 0.001 0.000 0.293 175 F C 2.477 178.240 175.800 -0.061 0.000 1.142 175 F CA 2.117 60.096 58.000 -0.036 0.000 1.177 175 F CB -0.370 38.566 39.000 -0.107 0.000 0.982 175 F HN 0.233 nan 8.300 nan 0.000 0.473 176 H N -0.478 118.578 119.070 -0.023 0.000 2.462 176 H HA -0.049 4.507 4.556 0.001 0.000 0.292 176 H C 1.712 176.992 175.328 -0.079 0.000 1.049 176 H CA 1.562 57.521 56.048 -0.148 0.000 1.334 176 H CB -0.305 29.457 29.762 0.000 0.000 1.404 176 H HN 0.338 nan 8.280 nan 0.000 0.544 177 N N 0.126 118.895 118.700 0.115 0.000 2.223 177 N HA -0.092 4.648 4.740 0.001 0.000 0.185 177 N C 0.998 176.532 175.510 0.040 0.000 1.016 177 N CA 0.873 53.978 53.050 0.091 0.000 0.863 177 N CB 0.195 38.763 38.487 0.134 0.000 0.983 177 N HN 0.135 nan 8.380 nan 0.000 0.429 178 R N 0.668 121.173 120.500 0.008 0.000 2.507 178 R HA 0.220 4.560 4.340 0.001 0.000 0.298 178 R C -0.367 175.869 176.300 -0.108 0.000 0.999 178 R CA -0.262 55.817 56.100 -0.036 0.000 1.082 178 R CB -0.470 29.820 30.300 -0.017 0.000 1.246 178 R HN 0.187 nan 8.270 nan 0.000 0.553 179 N N 1.493 120.091 118.700 -0.169 0.000 2.725 179 N HA -0.196 4.544 4.740 0.001 0.000 0.251 179 N C 0.231 175.555 175.510 -0.311 0.000 1.031 179 N CA 0.524 53.436 53.050 -0.230 0.000 0.720 179 N CB -0.815 37.602 38.487 -0.118 0.000 0.930 179 N HN 0.343 nan 8.380 nan 0.000 0.543 180 R N -0.088 120.102 120.500 -0.517 0.000 2.320 180 R HA 0.208 4.548 4.340 0.001 0.000 0.211 180 R C 2.167 178.271 176.300 -0.327 0.000 0.931 180 R CA -0.015 55.870 56.100 -0.358 0.000 1.071 180 R CB 0.088 30.303 30.300 -0.141 0.000 1.025 180 R HN 0.364 nan 8.270 nan 0.000 0.495 181 M N 0.423 119.690 119.600 -0.554 0.000 2.108 181 M HA -0.192 4.289 4.480 0.001 0.000 0.261 181 M C 2.132 178.448 176.300 0.026 0.000 1.066 181 M CA 1.967 57.190 55.300 -0.127 0.000 1.107 181 M CB -0.035 32.502 32.600 -0.105 0.000 1.356 181 M HN 0.267 nan 8.290 nan 0.000 0.406 182 A N 1.103 123.910 122.820 -0.022 0.000 1.902 182 A HA -0.225 4.095 4.320 0.001 0.000 0.217 182 A C 2.039 179.647 177.584 0.041 0.000 1.181 182 A CA 1.993 54.047 52.037 0.028 0.000 0.623 182 A CB -0.816 18.194 19.000 0.016 0.000 0.818 182 A HN 0.739 nan 8.150 nan 0.000 0.443 183 R N -0.741 119.773 120.500 0.023 0.000 2.092 183 R HA -0.040 4.301 4.340 0.001 0.000 0.231 183 R C 1.900 178.240 176.300 0.067 0.000 1.119 183 R CA 1.541 57.663 56.100 0.036 0.000 0.970 183 R CB -0.740 29.571 30.300 0.018 0.000 0.864 183 R HN 0.348 nan 8.270 nan 0.000 0.440 184 L N 1.477 122.769 121.223 0.115 0.000 2.017 184 L HA -0.055 4.285 4.340 0.001 0.000 0.208 184 L C 2.202 179.123 176.870 0.086 0.000 1.073 184 L CA 1.561 56.475 54.840 0.123 0.000 0.745 184 L CB -0.425 41.761 42.059 0.213 0.000 0.894 184 L HN 0.261 nan 8.230 nan 0.000 0.432 185 L N -1.148 120.131 121.223 0.093 0.000 2.079 185 L HA -0.231 4.110 4.340 0.001 0.000 0.210 185 L C 2.455 179.358 176.870 0.055 0.000 1.081 185 L CA 1.424 56.308 54.840 0.074 0.000 0.752 185 L CB -0.683 41.426 42.059 0.083 0.000 0.896 185 L HN 0.252 nan 8.230 nan 0.000 0.433 186 S N -0.183 115.551 115.700 0.056 0.000 2.382 186 S HA -0.156 4.315 4.470 0.001 0.000 0.228 186 S C 2.195 176.809 174.600 0.024 0.000 1.027 186 S CA 1.149 59.374 58.200 0.041 0.000 0.991 186 S CB -0.286 62.941 63.200 0.046 0.000 0.823 186 S HN 0.512 nan 8.310 nan 0.000 0.469 187 A N 1.374 124.216 122.820 0.038 0.000 1.873 187 A HA 0.012 4.333 4.320 0.001 0.000 0.215 187 A C 2.076 179.687 177.584 0.046 0.000 1.186 187 A CA 1.105 53.171 52.037 0.048 0.000 0.616 187 A CB -0.660 18.374 19.000 0.057 0.000 0.823 187 A HN 0.464 nan 8.150 nan 0.000 0.442 188 I N -0.591 120.003 120.570 0.039 0.000 2.394 188 I HA -0.193 3.977 4.170 0.001 0.000 0.251 188 I C 2.780 178.898 176.117 0.002 0.000 1.136 188 I CA 1.305 62.626 61.300 0.035 0.000 1.425 188 I CB -0.092 37.929 38.000 0.036 0.000 1.079 188 I HN 0.400 nan 8.210 nan 0.000 0.425 189 S N 0.115 115.806 115.700 -0.015 0.000 2.383 189 S HA -0.197 4.274 4.470 0.001 0.000 0.229 189 S C 2.033 176.565 174.600 -0.114 0.000 1.030 189 S CA 2.257 60.425 58.200 -0.053 0.000 1.002 189 S CB -0.300 62.876 63.200 -0.041 0.000 0.829 189 S HN 0.454 nan 8.310 nan 0.000 0.467 190 T N 0.426 114.890 114.554 -0.150 0.000 2.904 190 T HA 0.018 4.368 4.350 0.001 0.000 0.267 190 T C 0.343 174.666 174.700 -0.628 0.000 1.059 190 T CA 0.876 62.768 62.100 -0.346 0.000 1.137 190 T CB -0.186 68.501 68.868 -0.301 0.000 0.879 190 T HN 0.481 nan 8.240 nan 0.000 0.467 191 H N 0.241 119.246 119.070 -0.108 0.000 2.439 191 H HA 0.213 4.769 4.556 0.001 0.000 0.228 191 H C -2.222 173.074 175.328 -0.053 0.000 1.423 191 H CA -1.744 54.232 56.048 -0.120 0.000 1.386 191 H CB 1.181 30.810 29.762 -0.222 0.000 1.641 191 H HN 0.195 nan 8.280 nan 0.000 0.508 192 P HA -0.095 nan 4.420 nan 0.000 0.237 192 P C 1.393 178.724 177.300 0.051 0.000 1.178 192 P CA 0.670 63.786 63.100 0.027 0.000 0.766 192 P CB 0.405 32.100 31.700 -0.007 0.000 0.876 193 E N 0.425 120.666 120.200 0.068 0.000 2.347 193 E HA -0.073 4.277 4.350 0.001 0.000 0.196 193 E C 0.354 177.008 176.600 0.090 0.000 1.008 193 E CA 0.362 56.809 56.400 0.078 0.000 0.852 193 E CB -0.616 29.135 29.700 0.085 0.000 0.783 193 E HN 0.317 nan 8.360 nan 0.000 0.505 194 L N 1.991 123.271 121.223 0.094 0.000 2.292 194 L HA 0.260 4.600 4.340 0.001 0.000 0.284 194 L C 0.018 176.933 176.870 0.075 0.000 1.065 194 L CA -1.162 53.731 54.840 0.089 0.000 0.806 194 L CB 1.216 43.326 42.059 0.085 0.000 1.175 194 L HN 0.054 nan 8.230 nan 0.000 0.431 195 L N 3.220 124.492 121.223 0.082 0.000 2.418 195 L HA 0.349 4.689 4.340 0.001 0.000 0.274 195 L C 0.598 177.478 176.870 0.016 0.000 1.135 195 L CA 0.377 55.258 54.840 0.068 0.000 0.870 195 L CB 0.763 42.887 42.059 0.108 0.000 1.154 195 L HN 0.582 nan 8.230 nan 0.000 0.462 196 G N 5.605 114.391 108.800 -0.023 0.000 2.390 196 G HA2 0.502 4.463 3.960 0.001 0.000 0.270 196 G HA3 0.502 4.463 3.960 0.001 0.000 0.270 196 G C -1.112 173.648 174.900 -0.234 0.000 1.211 196 G CA -0.498 44.545 45.100 -0.096 0.000 0.842 196 G HN 0.519 nan 8.290 nan 0.000 0.519 197 L N 2.220 123.254 121.223 -0.315 0.000 2.345 197 L HA 0.503 4.843 4.340 0.001 0.000 0.274 197 L C 0.648 177.169 176.870 -0.583 0.000 0.999 197 L CA -0.272 54.250 54.840 -0.531 0.000 0.849 197 L CB 1.979 43.780 42.059 -0.430 0.000 1.220 197 L HN 0.597 nan 8.230 nan 0.000 0.422 198 G N 5.115 113.369 108.800 -0.909 0.000 2.404 198 G HA2 0.601 4.562 3.960 0.001 0.000 0.316 198 G HA3 0.601 4.562 3.960 0.001 0.000 0.316 198 G C -0.394 173.946 174.900 -0.933 0.000 1.074 198 G CA -0.234 43.895 45.100 -1.618 0.000 0.989 198 G HN 0.461 nan 8.290 nan 0.000 0.430 199 I N 2.693 123.020 120.570 -0.405 0.000 2.339 199 I HA 0.199 4.369 4.170 0.001 0.000 0.290 199 I C -0.502 175.645 176.117 0.051 0.000 0.994 199 I CA -0.966 60.252 61.300 -0.137 0.000 1.191 199 I CB 1.618 39.549 38.000 -0.115 0.000 1.343 199 I HN 0.277 nan 8.210 nan 0.000 0.458 200 D N 5.716 126.191 120.400 0.125 0.000 2.360 200 D HA 0.110 4.750 4.640 0.001 0.000 0.242 200 D C 0.233 176.563 176.300 0.049 0.000 1.184 200 D CA -0.169 53.931 54.000 0.167 0.000 0.930 200 D CB 0.699 41.624 40.800 0.208 0.000 1.161 200 D HN 0.445 nan 8.370 nan 0.000 0.447 201 E N 0.271 120.483 120.200 0.019 0.000 2.467 201 E HA -0.083 4.268 4.350 0.001 0.000 0.264 201 E C 0.009 176.615 176.600 0.009 0.000 1.020 201 E CA 0.328 56.694 56.400 -0.057 0.000 0.945 201 E CB 0.250 29.943 29.700 -0.012 0.000 0.942 201 E HN 0.350 nan 8.360 nan 0.000 0.449 202 D N 0.889 121.292 120.400 0.004 0.000 2.751 202 D HA -0.160 4.480 4.640 0.001 0.000 0.233 202 D C -1.241 175.103 176.300 0.073 0.000 1.149 202 D CA 1.259 55.289 54.000 0.051 0.000 0.682 202 D CB -0.806 40.029 40.800 0.059 0.000 1.068 202 D HN 0.346 nan 8.370 nan 0.000 0.429 203 T N -0.386 114.206 114.554 0.064 0.000 2.906 203 T HA 0.616 4.967 4.350 0.001 0.000 0.295 203 T C -0.743 174.001 174.700 0.073 0.000 1.061 203 T CA -0.471 61.680 62.100 0.085 0.000 1.000 203 T CB 2.360 71.279 68.868 0.085 0.000 1.103 203 T HN 0.261 nan 8.240 nan 0.000 0.486 204 C N 2.011 121.367 119.300 0.093 0.000 2.686 204 C HA 0.852 5.313 4.460 0.001 0.000 0.318 204 C C -0.621 174.424 174.990 0.092 0.000 1.160 204 C CA -0.433 58.639 59.018 0.091 0.000 1.396 204 C CB -0.166 27.649 27.740 0.124 0.000 1.924 204 C HN 1.112 nan 8.230 nan 0.000 0.471 205 A N 6.651 129.529 122.820 0.098 0.000 2.253 205 A HA 0.651 4.971 4.320 0.001 0.000 0.316 205 A C -0.400 177.309 177.584 0.209 0.000 1.327 205 A CA -0.289 51.826 52.037 0.129 0.000 0.917 205 A CB 0.379 19.461 19.000 0.138 0.000 1.162 205 A HN 1.068 nan 8.150 nan 0.000 0.535 206 M N 3.889 123.569 119.600 0.133 0.000 2.061 206 M HA 0.522 5.002 4.480 0.001 0.000 0.346 206 M C -1.749 174.616 176.300 0.108 0.000 1.112 206 M CA -0.348 55.054 55.300 0.169 0.000 1.021 206 M CB 0.018 32.689 32.600 0.119 0.000 1.530 206 M HN 0.592 nan 8.290 nan 0.000 0.437 207 F N 4.388 124.371 119.950 0.054 0.000 2.421 207 F HA 0.270 4.798 4.527 0.001 0.000 0.358 207 F C 0.697 176.510 175.800 0.022 0.000 1.115 207 F CA -0.241 57.784 58.000 0.043 0.000 1.160 207 F CB 0.595 39.619 39.000 0.041 0.000 1.123 207 F HN 0.488 nan 8.300 nan 0.000 0.508 208 E N 3.226 123.471 120.200 0.075 0.000 2.250 208 E HA 0.279 4.629 4.350 0.001 0.000 0.269 208 E C 0.827 177.444 176.600 0.028 0.000 1.018 208 E CA -0.702 55.719 56.400 0.035 0.000 0.873 208 E CB 1.054 30.741 29.700 -0.021 0.000 1.134 208 E HN 0.527 nan 8.360 nan 0.000 0.403 209 R N 1.258 121.765 120.500 0.012 0.000 2.152 209 R HA -0.123 4.217 4.340 0.001 0.000 0.232 209 R C 1.052 177.344 176.300 -0.014 0.000 1.117 209 R CA 1.092 57.191 56.100 -0.002 0.000 0.981 209 R CB -0.330 29.960 30.300 -0.017 0.000 0.870 209 R HN 0.557 nan 8.270 nan 0.000 0.451 210 D N -0.981 119.401 120.400 -0.030 0.000 2.363 210 D HA 0.007 4.648 4.640 0.001 0.000 0.226 210 D C 1.156 177.409 176.300 -0.078 0.000 1.020 210 D CA 0.907 54.886 54.000 -0.035 0.000 0.892 210 D CB -0.023 40.759 40.800 -0.031 0.000 0.900 210 D HN 0.289 nan 8.370 nan 0.000 0.531 211 G N -0.025 108.717 108.800 -0.096 0.000 2.213 211 G HA2 -0.269 3.692 3.960 0.001 0.000 0.236 211 G HA3 -0.269 3.692 3.960 0.001 0.000 0.236 211 G C 0.409 175.102 174.900 -0.344 0.000 0.991 211 G CA 0.327 45.342 45.100 -0.142 0.000 0.629 211 G HN 0.819 nan 8.290 nan 0.000 0.517 212 S N -0.674 114.776 115.700 -0.417 0.000 2.617 212 S HA 0.714 5.184 4.470 0.001 0.000 0.269 212 S C -0.113 174.319 174.600 -0.280 0.000 1.292 212 S CA -0.069 57.882 58.200 -0.415 0.000 1.010 212 S CB 2.466 65.472 63.200 -0.324 0.000 0.944 212 S HN 1.123 nan 8.310 nan 0.000 0.536 213 V N 1.971 121.730 119.914 -0.259 0.000 2.409 213 V HA 0.461 4.582 4.120 0.001 0.000 0.290 213 V C -0.080 175.948 176.094 -0.110 0.000 1.017 213 V CA -0.730 61.381 62.300 -0.315 0.000 0.841 213 V CB 1.186 32.730 31.823 -0.464 0.000 1.003 213 V HN 0.980 nan 8.190 nan 0.000 0.426 214 K N 3.768 124.126 120.400 -0.070 0.000 2.183 214 K HA 0.675 4.995 4.320 0.001 0.000 0.274 214 K C -0.852 175.757 176.600 0.015 0.000 1.009 214 K CA -0.456 55.817 56.287 -0.023 0.000 0.888 214 K CB 1.727 34.207 32.500 -0.033 0.000 1.078 214 K HN 0.475 nan 8.250 nan 0.000 0.459 215 V N 5.719 125.650 119.914 0.028 0.000 2.509 215 V HA 0.332 4.453 4.120 0.001 0.000 0.284 215 V C -0.005 176.076 176.094 -0.023 0.000 1.047 215 V CA -0.648 61.685 62.300 0.056 0.000 0.952 215 V CB 1.132 33.025 31.823 0.117 0.000 0.988 215 V HN 0.650 nan 8.190 nan 0.000 0.469 216 I N 3.206 123.812 120.570 0.060 0.000 2.647 216 I HA 0.898 5.069 4.170 0.001 0.000 0.295 216 I C 0.480 176.767 176.117 0.284 0.000 1.078 216 I CA 0.161 61.549 61.300 0.145 0.000 1.048 216 I CB 1.205 39.293 38.000 0.146 0.000 1.239 216 I HN 0.873 nan 8.210 nan 0.000 0.421 217 G N 5.165 114.254 108.800 0.481 0.000 2.378 217 G HA2 -0.123 3.837 3.960 0.001 0.000 0.198 217 G HA3 -0.123 3.837 3.960 0.001 0.000 0.198 217 G C -0.168 174.818 174.900 0.143 0.000 1.223 217 G CA -0.333 44.904 45.100 0.228 0.000 1.088 217 G HN 0.406 nan 8.290 nan 0.000 0.530 218 Q N 0.066 119.923 119.800 0.095 0.000 2.376 218 Q HA 0.379 4.720 4.340 0.001 0.000 0.206 218 Q C 1.654 177.695 176.000 0.067 0.000 0.921 218 Q CA 1.890 57.728 55.803 0.058 0.000 0.911 218 Q CB 0.257 29.022 28.738 0.045 0.000 1.032 218 Q HN 1.004 nan 8.270 nan 0.000 0.510 219 G N -0.853 108.000 108.800 0.089 0.000 3.286 219 G HA2 0.523 4.483 3.960 0.001 0.000 0.166 219 G HA3 0.523 4.483 3.960 0.001 0.000 0.166 219 G C -0.641 174.325 174.900 0.110 0.000 1.155 219 G CA 0.186 45.340 45.100 0.090 0.000 0.871 219 G HN 0.186 nan 8.290 nan 0.000 0.637 220 T N -2.861 111.774 114.554 0.135 0.000 2.916 220 T HA 0.664 5.015 4.350 0.001 0.000 0.292 220 T C -1.197 173.585 174.700 0.137 0.000 1.064 220 T CA -0.649 61.540 62.100 0.148 0.000 1.011 220 T CB 1.886 70.850 68.868 0.159 0.000 1.152 220 T HN 0.540 nan 8.240 nan 0.000 0.510 221 V N 1.915 121.885 119.914 0.094 0.000 2.487 221 V HA 0.550 4.671 4.120 0.001 0.000 0.298 221 V C -0.124 175.922 176.094 -0.080 0.000 1.028 221 V CA -0.799 61.453 62.300 -0.080 0.000 0.860 221 V CB 1.879 33.607 31.823 -0.158 0.000 0.991 221 V HN 1.083 nan 8.190 nan 0.000 0.427 222 S N 5.120 120.671 115.700 -0.247 0.000 2.422 222 S HA 0.619 5.089 4.470 0.001 0.000 0.308 222 S C -0.614 173.768 174.600 -0.363 0.000 1.097 222 S CA -0.268 57.846 58.200 -0.143 0.000 1.099 222 S CB 0.233 63.401 63.200 -0.055 0.000 0.976 222 S HN 0.467 nan 8.310 nan 0.000 0.471 223 F N 2.377 122.237 119.950 -0.150 0.000 2.404 223 F HA 0.392 4.920 4.527 0.001 0.000 0.358 223 F C 0.110 175.833 175.800 -0.128 0.000 1.120 223 F CA -0.697 57.163 58.000 -0.233 0.000 1.144 223 F CB 0.926 39.660 39.000 -0.442 0.000 1.133 223 F HN 0.180 nan 8.300 nan 0.000 0.495 224 V N 3.046 122.959 119.914 -0.002 0.000 2.350 224 V HA 0.265 4.386 4.120 0.001 0.000 0.285 224 V C -0.843 175.279 176.094 0.046 0.000 1.014 224 V CA -0.622 61.697 62.300 0.032 0.000 0.831 224 V CB 1.411 33.240 31.823 0.010 0.000 1.000 224 V HN 0.554 nan 8.190 nan 0.000 0.433 225 D N 4.223 124.668 120.400 0.075 0.000 2.440 225 D HA 0.589 5.230 4.640 0.001 0.000 0.239 225 D C 0.359 176.706 176.300 0.078 0.000 1.084 225 D CA -0.367 53.685 54.000 0.086 0.000 0.843 225 D CB 2.104 42.976 40.800 0.120 0.000 1.097 225 D HN 0.557 nan 8.370 nan 0.000 0.531 226 A N 4.224 127.085 122.820 0.067 0.000 2.460 226 A HA 0.157 4.477 4.320 0.001 0.000 0.258 226 A C 1.646 179.262 177.584 0.055 0.000 1.300 226 A CA -0.211 51.860 52.037 0.057 0.000 0.913 226 A CB -0.006 19.019 19.000 0.041 0.000 1.031 226 A HN 0.531 nan 8.150 nan 0.000 0.512 227 R N 0.115 120.655 120.500 0.067 0.000 2.189 227 R HA -0.025 4.315 4.340 0.001 0.000 0.218 227 R C -0.003 176.330 176.300 0.056 0.000 1.074 227 R CA 1.127 57.265 56.100 0.063 0.000 0.991 227 R CB 0.100 30.447 30.300 0.078 0.000 0.883 227 R HN 0.335 nan 8.270 nan 0.000 0.457 228 D N 0.320 120.756 120.400 0.060 0.000 2.424 228 D HA 0.024 4.664 4.640 0.001 0.000 0.220 228 D C 0.064 176.401 176.300 0.061 0.000 1.150 228 D CA -0.078 53.956 54.000 0.056 0.000 0.831 228 D CB 0.239 41.072 40.800 0.056 0.000 0.981 228 D HN 0.146 nan 8.370 nan 0.000 0.500 229 M N 1.448 121.082 119.600 0.057 0.000 2.260 229 M HA -0.068 4.413 4.480 0.001 0.000 0.348 229 M C 1.361 177.703 176.300 0.071 0.000 1.342 229 M CA 0.261 55.600 55.300 0.064 0.000 1.040 229 M CB 0.821 33.441 32.600 0.033 0.000 1.810 229 M HN -0.127 nan 8.290 nan 0.000 0.453 230 S N 4.489 120.259 115.700 0.117 0.000 2.458 230 S HA 0.078 4.548 4.470 0.001 0.000 0.223 230 S C -0.159 174.551 174.600 0.182 0.000 1.019 230 S CA 0.067 58.351 58.200 0.139 0.000 0.937 230 S CB 0.037 63.334 63.200 0.161 0.000 0.788 230 S HN 0.819 nan 8.310 nan 0.000 0.511 231 Y N 0.046 120.326 120.300 -0.033 0.000 2.573 231 Y HA 0.498 5.048 4.550 0.000 0.000 0.328 231 Y C -1.266 174.459 175.900 -0.290 0.000 1.170 231 Y CA -0.526 57.471 58.100 -0.171 0.000 1.078 231 Y CB 1.400 39.715 38.460 -0.241 0.000 1.341 231 Y HN 0.052 nan 8.280 nan 0.000 0.459 232 T N 3.389 117.288 114.554 -1.090 0.000 2.956 232 T HA 0.248 4.598 4.350 0.001 0.000 0.312 232 T C -0.272 173.746 174.700 -1.137 0.000 1.151 232 T CA -0.428 61.148 62.100 -0.872 0.000 1.024 232 T CB 0.677 69.303 68.868 -0.403 0.000 1.140 232 T HN 0.797 nan 8.240 nan 0.000 0.473 233 N N 2.719 121.055 118.700 -0.606 0.000 2.449 233 N HA 0.137 4.878 4.740 0.001 0.000 0.191 233 N C 1.709 177.096 175.510 -0.205 0.000 1.161 233 N CA 0.714 53.582 53.050 -0.303 0.000 0.863 233 N CB -0.344 38.114 38.487 -0.048 0.000 0.980 233 N HN 0.591 nan 8.380 nan 0.000 0.458 234 A N 0.970 123.654 122.820 -0.227 0.000 1.917 234 A HA -0.019 4.302 4.320 0.001 0.000 0.219 234 A C 2.379 179.893 177.584 -0.116 0.000 1.182 234 A CA 1.992 53.942 52.037 -0.145 0.000 0.633 234 A CB -1.090 17.822 19.000 -0.147 0.000 0.819 234 A HN 0.479 nan 8.150 nan 0.000 0.448 235 A N -0.908 121.833 122.820 -0.130 0.000 2.119 235 A HA 0.186 4.507 4.320 0.001 0.000 0.217 235 A C 1.920 179.468 177.584 -0.061 0.000 1.153 235 A CA 1.206 53.189 52.037 -0.089 0.000 0.692 235 A CB -0.403 18.544 19.000 -0.088 0.000 0.799 235 A HN 0.490 nan 8.150 nan 0.000 0.458 236 L N -0.523 120.663 121.223 -0.061 0.000 2.513 236 L HA 0.153 4.494 4.340 0.001 0.000 0.222 236 L C 0.588 177.443 176.870 -0.024 0.000 1.096 236 L CA 0.007 54.829 54.840 -0.030 0.000 0.857 236 L CB -0.015 42.040 42.059 -0.007 0.000 1.026 236 L HN 0.318 nan 8.230 nan 0.000 0.469 237 V N -3.332 116.562 119.914 -0.034 0.000 3.019 237 V HA 0.863 4.983 4.120 0.001 0.000 0.317 237 V C 0.475 176.559 176.094 -0.016 0.000 1.094 237 V CA -0.673 61.613 62.300 -0.024 0.000 1.000 237 V CB 1.114 32.918 31.823 -0.033 0.000 1.060 237 V HN 0.003 nan 8.190 nan 0.000 0.443 238 G N -0.017 108.781 108.800 -0.002 0.000 2.651 238 G HA2 0.486 4.446 3.960 0.001 0.000 0.260 238 G HA3 0.486 4.446 3.960 0.001 0.000 0.260 238 G C 0.997 175.910 174.900 0.022 0.000 1.216 238 G CA -0.196 44.910 45.100 0.009 0.000 0.913 238 G HN 1.653 nan 8.290 nan 0.000 0.535 239 A N -0.112 122.722 122.820 0.024 0.000 2.070 239 A HA -0.050 4.270 4.320 0.001 0.000 0.220 239 A C 1.856 179.478 177.584 0.063 0.000 1.159 239 A CA 1.246 53.301 52.037 0.030 0.000 0.656 239 A CB -0.140 18.871 19.000 0.019 0.000 0.800 239 A HN 0.584 nan 8.150 nan 0.000 0.453 240 N N -0.641 118.111 118.700 0.087 0.000 2.203 240 N HA 0.268 5.009 4.740 0.001 0.000 0.207 240 N C 0.201 175.877 175.510 0.276 0.000 1.130 240 N CA 0.545 53.684 53.050 0.148 0.000 0.861 240 N CB 0.522 39.073 38.487 0.107 0.000 1.005 240 N HN 0.423 nan 8.380 nan 0.000 0.507 241 A N 2.315 125.240 122.820 0.174 0.000 2.302 241 A HA 0.468 4.788 4.320 0.001 0.000 0.285 241 A C -2.261 175.334 177.584 0.018 0.000 1.105 241 A CA -1.266 50.820 52.037 0.083 0.000 0.816 241 A CB 0.247 19.245 19.000 -0.005 0.000 1.067 241 A HN -0.078 nan 8.150 nan 0.000 0.489 242 P HA 0.219 nan 4.420 nan 0.000 0.271 242 P C -0.894 176.310 177.300 -0.160 0.000 1.216 242 P CA 0.276 63.107 63.100 -0.448 0.000 0.771 242 P CB 0.472 31.541 31.700 -1.051 0.000 0.864 243 L N 2.422 123.626 121.223 -0.030 0.000 2.312 243 L HA 0.333 4.673 4.340 0.001 0.000 0.281 243 L C 1.057 177.922 176.870 -0.009 0.000 1.070 243 L CA -0.391 54.438 54.840 -0.019 0.000 0.805 243 L CB 1.139 43.207 42.059 0.015 0.000 1.174 243 L HN 0.435 nan 8.230 nan 0.000 0.434 244 S N 3.949 119.641 115.700 -0.014 0.000 2.549 244 S HA 0.786 5.256 4.470 0.001 0.000 0.297 244 S C -0.783 173.819 174.600 0.004 0.000 1.115 244 S CA -0.847 57.385 58.200 0.053 0.000 1.059 244 S CB 1.763 65.042 63.200 0.133 0.000 1.046 244 S HN 0.352 nan 8.310 nan 0.000 0.506 245 L N 3.290 124.591 121.223 0.129 0.000 2.491 245 L HA 0.400 4.741 4.340 0.001 0.000 0.267 245 L C -0.683 176.354 176.870 0.278 0.000 0.971 245 L CA -0.194 54.705 54.840 0.098 0.000 0.857 245 L CB 0.936 43.038 42.059 0.071 0.000 1.226 245 L HN 0.920 nan 8.230 nan 0.000 0.408 246 H N 2.923 122.040 119.070 0.079 0.000 2.457 246 H HA 0.242 4.798 4.556 0.001 0.000 0.335 246 H C 0.225 175.594 175.328 0.070 0.000 1.115 246 H CA -0.722 55.380 56.048 0.090 0.000 1.219 246 H CB 1.603 31.448 29.762 0.138 0.000 1.471 246 H HN 0.598 nan 8.280 nan 0.000 0.491 247 N N 1.689 120.490 118.700 0.168 0.000 2.783 247 N HA -0.172 4.569 4.740 0.001 0.000 0.247 247 N C -1.287 174.279 175.510 0.093 0.000 1.089 247 N CA 0.133 53.247 53.050 0.108 0.000 0.690 247 N CB -1.168 37.382 38.487 0.104 0.000 0.991 247 N HN 0.488 nan 8.380 nan 0.000 0.552 248 L N 0.167 121.445 121.223 0.092 0.000 2.417 248 L HA 0.356 4.696 4.340 0.001 0.000 0.268 248 L C 1.108 178.024 176.870 0.076 0.000 1.158 248 L CA -0.307 54.583 54.840 0.082 0.000 0.819 248 L CB 0.597 42.706 42.059 0.084 0.000 1.112 248 L HN 0.037 nan 8.230 nan 0.000 0.458 249 R N 2.675 123.223 120.500 0.080 0.000 2.338 249 R HA 0.553 4.894 4.340 0.001 0.000 0.317 249 R C -1.114 175.243 176.300 0.096 0.000 0.968 249 R CA -0.870 55.279 56.100 0.082 0.000 0.849 249 R CB 1.705 32.057 30.300 0.086 0.000 1.128 249 R HN 0.308 nan 8.270 nan 0.000 0.448 250 L N 3.272 124.552 121.223 0.094 0.000 2.356 250 L HA 0.466 4.806 4.340 0.001 0.000 0.277 250 L C -0.949 175.992 176.870 0.119 0.000 0.996 250 L CA -0.176 54.730 54.840 0.111 0.000 0.822 250 L CB 1.472 43.595 42.059 0.107 0.000 1.256 250 L HN 0.450 nan 8.230 nan 0.000 0.413 251 N N 6.438 125.233 118.700 0.160 0.000 2.442 251 N HA 0.473 5.213 4.740 0.001 0.000 0.274 251 N C -1.252 174.398 175.510 0.232 0.000 1.002 251 N CA -0.284 52.867 53.050 0.168 0.000 0.910 251 N CB 2.236 40.819 38.487 0.160 0.000 1.244 251 N HN 0.539 nan 8.380 nan 0.000 0.492 252 I N 3.198 123.877 120.570 0.182 0.000 2.330 252 I HA 0.314 4.484 4.170 0.001 0.000 0.289 252 I C -0.637 175.586 176.117 0.176 0.000 1.001 252 I CA -0.578 60.839 61.300 0.194 0.000 1.193 252 I CB 1.032 39.132 38.000 0.167 0.000 1.345 252 I HN 0.159 nan 8.210 nan 0.000 0.461 253 L N 7.444 128.798 121.223 0.219 0.000 2.333 253 L HA 0.674 5.015 4.340 0.001 0.000 0.269 253 L C -0.009 176.958 176.870 0.161 0.000 1.010 253 L CA -0.596 54.358 54.840 0.189 0.000 0.818 253 L CB 2.078 44.290 42.059 0.255 0.000 1.306 253 L HN 0.398 nan 8.230 nan 0.000 0.430 254 V N -1.858 118.137 119.914 0.135 0.000 3.181 254 V HA 0.564 4.684 4.120 0.001 0.000 0.314 254 V C -0.202 175.983 176.094 0.152 0.000 1.173 254 V CA -1.107 61.277 62.300 0.139 0.000 1.052 254 V CB 1.302 33.198 31.823 0.122 0.000 1.123 254 V HN 0.776 nan 8.190 nan 0.000 0.454 255 H N 0.529 119.645 119.070 0.076 0.000 3.195 255 H HA 0.382 4.939 4.556 0.001 0.000 0.302 255 H C 1.280 176.649 175.328 0.069 0.000 0.950 255 H CA 2.379 58.470 56.048 0.073 0.000 1.398 255 H CB 0.228 30.027 29.762 0.063 0.000 1.377 255 H HN 1.663 nan 8.280 nan 0.000 0.572 256 G N 3.260 111.861 108.800 -0.332 0.000 2.258 256 G HA2 -0.249 3.712 3.960 0.001 0.000 0.233 256 G HA3 -0.249 3.712 3.960 0.001 0.000 0.233 256 G C 0.224 175.095 174.900 -0.048 0.000 1.006 256 G CA 0.208 45.192 45.100 -0.192 0.000 0.620 256 G HN 0.673 nan 8.290 nan 0.000 0.511 257 E N -0.213 119.990 120.200 0.006 0.000 2.345 257 E HA 0.574 4.924 4.350 0.001 0.000 0.259 257 E C -0.381 176.245 176.600 0.042 0.000 1.117 257 E CA -0.348 56.080 56.400 0.047 0.000 0.913 257 E CB 2.138 31.881 29.700 0.072 0.000 1.057 257 E HN 0.166 nan 8.360 nan 0.000 0.432 258 V N 1.894 121.846 119.914 0.064 0.000 2.709 258 V HA 0.191 4.312 4.120 0.001 0.000 0.308 258 V C -1.417 174.700 176.094 0.037 0.000 1.062 258 V CA -0.861 61.467 62.300 0.047 0.000 0.901 258 V CB 1.411 33.265 31.823 0.052 0.000 1.003 258 V HN 0.579 nan 8.190 nan 0.000 0.425 259 Y N 3.890 124.053 120.300 -0.228 0.000 2.331 259 Y HA 0.512 5.063 4.550 0.001 0.000 0.338 259 Y C -0.073 175.720 175.900 -0.180 0.000 0.976 259 Y CA -0.443 57.425 58.100 -0.386 0.000 1.137 259 Y CB 0.861 38.658 38.460 -1.104 0.000 1.172 259 Y HN 0.736 nan 8.280 nan 0.000 0.478 260 H N 6.713 125.495 119.070 -0.479 0.000 2.640 260 H HA 0.194 4.750 4.556 0.001 0.000 0.297 260 H C 0.378 175.511 175.328 -0.325 0.000 1.073 260 H CA 0.234 56.135 56.048 -0.245 0.000 1.305 260 H CB 1.280 31.001 29.762 -0.068 0.000 1.404 260 H HN 0.971 nan 8.280 nan 0.000 0.459 261 Q N 2.924 122.719 119.800 -0.009 0.000 2.119 261 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 261 Q C 2.018 178.139 176.000 0.201 0.000 0.972 261 Q CA 1.312 57.223 55.803 0.179 0.000 0.847 261 Q CB 0.498 29.354 28.738 0.196 0.000 0.903 261 Q HN 0.463 nan 8.270 nan 0.000 0.433 262 V N 1.321 121.425 119.914 0.317 0.000 2.307 262 V HA -0.249 3.872 4.120 0.001 0.000 0.245 262 V C 1.919 178.058 176.094 0.075 0.000 1.045 262 V CA 1.793 64.207 62.300 0.190 0.000 1.024 262 V CB -0.350 31.588 31.823 0.191 0.000 0.651 262 V HN 0.289 nan 8.190 nan 0.000 0.449 263 K N -0.508 119.901 120.400 0.014 0.000 2.283 263 K HA -0.064 4.256 4.320 0.001 0.000 0.202 263 K C 0.568 177.121 176.600 -0.077 0.000 1.048 263 K CA 0.391 56.633 56.287 -0.076 0.000 0.948 263 K CB -0.113 32.319 32.500 -0.114 0.000 0.742 263 K HN 0.520 nan 8.250 nan 0.000 0.458 264 Q N 0.500 120.232 119.800 -0.113 0.000 2.453 264 Q HA -0.200 4.141 4.340 0.001 0.000 0.294 264 Q C -0.846 174.963 176.000 -0.319 0.000 1.295 264 Q CA 0.600 56.315 55.803 -0.146 0.000 0.853 264 Q CB -0.901 27.871 28.738 0.056 0.000 1.193 264 Q HN 0.180 nan 8.270 nan 0.000 0.461 265 R N -0.988 119.136 120.500 -0.626 0.000 2.707 265 R HA 0.794 5.135 4.340 0.001 0.000 0.272 265 R C -0.774 175.060 176.300 -0.777 0.000 1.011 265 R CA -0.138 55.623 56.100 -0.565 0.000 0.893 265 R CB 1.580 31.609 30.300 -0.451 0.000 1.233 265 R HN 0.161 nan 8.270 nan 0.000 0.464 266 A N 1.694 124.118 122.820 -0.660 0.000 2.294 266 A HA 0.908 5.229 4.320 0.001 0.000 0.330 266 A C -1.142 175.958 177.584 -0.807 0.000 1.133 266 A CA -0.325 51.430 52.037 -0.471 0.000 0.836 266 A CB 0.706 19.597 19.000 -0.181 0.000 1.190 266 A HN 0.456 nan 8.150 nan 0.000 0.492 267 F N 0.220 120.123 119.950 -0.078 0.000 2.613 267 F HA 0.551 5.079 4.527 0.001 0.000 0.310 267 F C -2.186 173.600 175.800 -0.024 0.000 1.085 267 F CA -1.804 56.167 58.000 -0.048 0.000 0.945 267 F CB 2.235 41.203 39.000 -0.053 0.000 1.298 267 F HN 0.367 nan 8.300 nan 0.000 0.455 268 P HA 0.187 nan 4.420 nan 0.000 0.274 268 P C -0.316 177.045 177.300 0.102 0.000 1.256 268 P CA -0.531 62.632 63.100 0.104 0.000 0.795 268 P CB 0.986 32.735 31.700 0.082 0.000 1.038 269 R N 0.000 120.541 120.500 0.069 0.000 2.786 269 R HA 0.000 4.340 4.340 0.001 0.000 0.208 269 R CA 0.000 56.128 56.100 0.047 0.000 0.921 269 R CB 0.000 30.325 30.300 0.041 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535