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 3dbx_1_A DATA FIRST_RESID 7 DATA SEQUENCE PEESQFFQLF YTLLLGNVSS TELTGMALLA DVPIMVLDPH TWNLNICRPW DATA SEQUENCE VQEITAETEV KKILSFSMVG IRNTIRFMHE MTAKAGLDYP RVFQIHTGCK DATA SEQUENCE LYTNGTRWSF VNIGEGGRDL VTYELSRERW VPQRSTLLAK VMSNTLTDLR DATA SEQUENCE AVSGFLEHIF SSSFPNYILM LHEEGRTDLE RRVPPMAVVF ARTAGQVQLL DATA SEQUENCE LVcRVTSFYP RPIAVTWLRD GREVPPSPAL STGTVLPNAD LTYQLRSTLL DATA SEQUENCE VSPQDGHGYA cRVQHCSLGD RSLLVPWHH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.333 177.300 0.055 0.000 1.155 7 P CA 0.000 63.123 63.100 0.038 0.000 0.800 7 P CB 0.000 31.713 31.700 0.022 0.000 0.726 8 E N -0.062 120.167 120.200 0.049 0.000 2.714 8 E HA 0.245 4.596 4.350 0.001 0.000 0.219 8 E C 0.736 177.370 176.600 0.058 0.000 0.979 8 E CA -0.143 56.275 56.400 0.030 0.000 1.092 8 E CB 0.450 30.152 29.700 0.002 0.000 1.049 8 E HN 0.352 nan 8.360 nan 0.000 0.487 9 E N 0.984 121.248 120.200 0.105 0.000 2.204 9 E HA -0.090 4.261 4.350 0.001 0.000 0.194 9 E C 1.595 178.329 176.600 0.224 0.000 0.989 9 E CA 0.797 57.311 56.400 0.190 0.000 0.824 9 E CB 0.098 29.892 29.700 0.157 0.000 0.756 9 E HN 0.143 nan 8.360 nan 0.000 0.477 10 S N 0.157 115.965 115.700 0.180 0.000 2.481 10 S HA -0.054 4.417 4.470 0.001 0.000 0.231 10 S C 1.062 175.794 174.600 0.220 0.000 0.996 10 S CA 0.622 58.956 58.200 0.223 0.000 0.942 10 S CB 0.137 63.496 63.200 0.266 0.000 0.768 10 S HN 0.201 nan 8.310 nan 0.000 0.520 11 Q N 0.195 120.074 119.800 0.131 0.000 2.241 11 Q HA 0.255 4.596 4.340 0.001 0.000 0.296 11 Q C -1.248 174.869 176.000 0.195 0.000 0.889 11 Q CA -0.275 55.574 55.803 0.077 0.000 1.089 11 Q CB 0.576 29.261 28.738 -0.089 0.000 1.195 11 Q HN 0.312 nan 8.270 nan 0.000 0.451 12 F N 1.320 121.321 119.950 0.085 0.000 2.382 12 F HA 0.393 4.921 4.527 0.001 0.000 0.361 12 F C -1.465 174.440 175.800 0.174 0.000 1.109 12 F CA -2.388 55.678 58.000 0.111 0.000 1.031 12 F CB 0.526 39.598 39.000 0.120 0.000 1.234 12 F HN -0.022 nan 8.300 nan 0.000 0.445 13 F N 5.990 126.009 119.950 0.114 0.000 2.410 13 F HA 0.544 5.071 4.527 0.001 0.000 0.349 13 F C -0.658 174.977 175.800 -0.274 0.000 1.117 13 F CA -0.129 57.808 58.000 -0.105 0.000 1.104 13 F CB 0.895 39.836 39.000 -0.098 0.000 1.122 13 F HN 0.515 nan 8.300 nan 0.000 0.483 14 Q N 6.011 125.256 119.800 -0.925 0.000 2.397 14 Q HA 0.638 4.979 4.340 0.001 0.000 0.275 14 Q C -1.633 173.888 176.000 -0.799 0.000 1.090 14 Q CA -1.056 54.271 55.803 -0.793 0.000 0.809 14 Q CB 3.286 31.706 28.738 -0.532 0.000 1.362 14 Q HN 0.649 nan 8.270 nan 0.000 0.431 15 L N 2.028 122.876 121.223 -0.624 0.000 2.385 15 L HA 0.599 4.940 4.340 0.001 0.000 0.273 15 L C -1.344 175.336 176.870 -0.317 0.000 0.990 15 L CA -0.562 54.090 54.840 -0.314 0.000 0.821 15 L CB 1.282 43.293 42.059 -0.080 0.000 1.279 15 L HN 0.536 nan 8.230 nan 0.000 0.412 16 F N 2.180 122.110 119.950 -0.034 0.000 2.507 16 F HA 0.524 5.051 4.527 0.001 0.000 0.328 16 F C -0.669 175.064 175.800 -0.112 0.000 1.136 16 F CA -0.536 57.455 58.000 -0.015 0.000 0.930 16 F CB 1.433 40.351 39.000 -0.137 0.000 1.166 16 F HN 0.194 nan 8.300 nan 0.000 0.436 17 Y N 0.823 121.204 120.300 0.135 0.000 2.425 17 Y HA 0.574 5.125 4.550 0.001 0.000 0.344 17 Y C -0.154 175.795 175.900 0.081 0.000 0.969 17 Y CA -0.849 57.295 58.100 0.074 0.000 1.052 17 Y CB 2.685 41.163 38.460 0.031 0.000 1.215 17 Y HN 0.384 nan 8.280 nan 0.000 0.451 18 T N 4.954 119.607 114.554 0.166 0.000 2.809 18 T HA 0.496 4.846 4.350 0.001 0.000 0.284 18 T C -1.196 173.568 174.700 0.108 0.000 0.992 18 T CA -0.577 61.599 62.100 0.128 0.000 0.957 18 T CB 0.623 69.534 68.868 0.071 0.000 0.942 18 T HN 0.197 nan 8.240 nan 0.000 0.439 19 L N 4.256 125.558 121.223 0.131 0.000 2.324 19 L HA 0.475 4.816 4.340 0.001 0.000 0.274 19 L C -0.668 176.282 176.870 0.132 0.000 1.012 19 L CA -0.592 54.309 54.840 0.101 0.000 0.859 19 L CB 1.220 43.330 42.059 0.084 0.000 1.224 19 L HN 0.466 nan 8.230 nan 0.000 0.429 20 L N 5.098 126.381 121.223 0.101 0.000 2.259 20 L HA 0.463 4.803 4.340 0.001 0.000 0.288 20 L C -0.829 176.120 176.870 0.132 0.000 1.051 20 L CA -0.211 54.691 54.840 0.102 0.000 0.824 20 L CB 0.672 42.776 42.059 0.076 0.000 1.206 20 L HN 0.314 nan 8.230 nan 0.000 0.429 21 L N 6.584 127.900 121.223 0.154 0.000 2.352 21 L HA 0.431 4.771 4.340 0.001 0.000 0.272 21 L C 1.424 178.491 176.870 0.328 0.000 1.109 21 L CA 0.368 55.338 54.840 0.217 0.000 0.952 21 L CB 0.345 42.473 42.059 0.114 0.000 1.314 21 L HN 0.779 nan 8.230 nan 0.000 0.427 22 G N 2.935 111.867 108.800 0.220 0.000 2.604 22 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 22 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 22 G C 0.675 175.642 174.900 0.111 0.000 1.265 22 G CA 0.879 46.070 45.100 0.152 0.000 0.804 22 G HN 0.629 nan 8.290 nan 0.000 0.579 23 N N -2.155 116.501 118.700 -0.072 0.000 3.201 23 N HA 0.331 5.071 4.740 0.001 0.000 0.344 23 N C 0.778 175.825 175.510 -0.772 0.000 1.465 23 N CA -0.175 52.628 53.050 -0.412 0.000 0.731 23 N CB 1.100 39.467 38.487 -0.199 0.000 1.677 23 N HN 0.056 nan 8.380 nan 0.000 0.631 24 V N 0.123 119.567 119.914 -0.783 0.000 2.332 24 V HA -0.191 3.930 4.120 0.001 0.000 0.248 24 V C 1.427 177.370 176.094 -0.252 0.000 1.055 24 V CA 2.854 64.840 62.300 -0.524 0.000 1.038 24 V CB -1.005 30.657 31.823 -0.268 0.000 0.651 24 V HN 0.813 nan 8.190 nan 0.000 0.450 25 S N -1.223 114.374 115.700 -0.171 0.000 2.631 25 S HA 0.208 4.679 4.470 0.001 0.000 0.217 25 S C 0.730 175.319 174.600 -0.019 0.000 0.958 25 S CA 0.455 58.599 58.200 -0.094 0.000 0.920 25 S CB 0.150 63.308 63.200 -0.070 0.000 0.776 25 S HN 0.489 nan 8.310 nan 0.000 0.517 26 S N 1.446 117.163 115.700 0.028 0.000 2.605 26 S HA 0.615 5.086 4.470 0.001 0.000 0.308 26 S C -0.912 173.833 174.600 0.241 0.000 1.113 26 S CA -0.394 57.873 58.200 0.111 0.000 1.049 26 S CB 1.227 64.465 63.200 0.064 0.000 1.001 26 S HN 0.320 nan 8.310 nan 0.000 0.480 27 T N 3.324 118.054 114.554 0.294 0.000 2.861 27 T HA 0.723 5.073 4.350 0.001 0.000 0.287 27 T C -0.392 174.480 174.700 0.287 0.000 1.003 27 T CA -0.616 61.676 62.100 0.320 0.000 0.977 27 T CB 1.590 70.694 68.868 0.393 0.000 0.996 27 T HN 0.747 nan 8.240 nan 0.000 0.448 28 E N 2.717 123.032 120.200 0.191 0.000 2.176 28 E HA 0.727 5.077 4.350 0.001 0.000 0.267 28 E C -1.065 175.594 176.600 0.097 0.000 0.893 28 E CA -0.747 55.746 56.400 0.155 0.000 0.761 28 E CB 0.896 30.652 29.700 0.093 0.000 1.133 28 E HN 0.688 nan 8.360 nan 0.000 0.409 29 L N 1.616 122.890 121.223 0.084 0.000 2.342 29 L HA 0.851 5.191 4.340 0.001 0.000 0.271 29 L C 0.367 177.231 176.870 -0.011 0.000 1.008 29 L CA -0.982 53.844 54.840 -0.023 0.000 0.818 29 L CB 2.598 44.515 42.059 -0.237 0.000 1.296 29 L HN 0.811 nan 8.230 nan 0.000 0.427 30 T N -1.231 113.307 114.554 -0.028 0.000 2.906 30 T HA 0.894 5.245 4.350 0.001 0.000 0.295 30 T C -0.429 174.172 174.700 -0.165 0.000 1.061 30 T CA -0.800 61.259 62.100 -0.068 0.000 1.000 30 T CB 2.306 71.142 68.868 -0.052 0.000 1.103 30 T HN 0.882 nan 8.240 nan 0.000 0.486 31 G N 0.911 109.541 108.800 -0.283 0.000 2.702 31 G HA2 0.572 4.533 3.960 0.001 0.000 0.296 31 G HA3 0.572 4.533 3.960 0.001 0.000 0.296 31 G C -1.821 172.818 174.900 -0.436 0.000 1.463 31 G CA -0.886 43.833 45.100 -0.635 0.000 0.890 31 G HN 0.973 nan 8.290 nan 0.000 0.534 32 M N 1.233 120.607 119.600 -0.376 0.000 2.433 32 M HA 0.744 5.225 4.480 0.001 0.000 0.290 32 M C -0.971 175.260 176.300 -0.115 0.000 1.173 32 M CA -0.797 54.396 55.300 -0.179 0.000 0.905 32 M CB 2.251 34.780 32.600 -0.118 0.000 1.692 32 M HN 0.963 nan 8.290 nan 0.000 0.462 33 A N 4.973 127.738 122.820 -0.091 0.000 2.330 33 A HA 0.867 5.188 4.320 0.001 0.000 0.327 33 A C -1.676 175.849 177.584 -0.100 0.000 1.155 33 A CA -0.641 51.307 52.037 -0.148 0.000 0.803 33 A CB 0.961 19.951 19.000 -0.018 0.000 1.208 33 A HN 0.860 nan 8.150 nan 0.000 0.477 34 L N 2.060 123.163 121.223 -0.200 0.000 2.381 34 L HA 0.565 4.906 4.340 0.001 0.000 0.268 34 L C -1.155 175.703 176.870 -0.019 0.000 0.997 34 L CA -0.860 53.947 54.840 -0.055 0.000 0.818 34 L CB 2.072 44.126 42.059 -0.008 0.000 1.310 34 L HN 0.652 nan 8.230 nan 0.000 0.416 35 L N 3.299 124.609 121.223 0.144 0.000 2.333 35 L HA 0.817 5.158 4.340 0.001 0.000 0.280 35 L C 0.572 177.558 176.870 0.193 0.000 1.004 35 L CA 0.635 55.604 54.840 0.215 0.000 0.820 35 L CB 1.150 43.378 42.059 0.281 0.000 1.247 35 L HN 0.918 nan 8.230 nan 0.000 0.416 36 A N 4.005 126.938 122.820 0.189 0.000 5.318 36 A HA -0.346 3.975 4.320 0.001 0.000 0.329 36 A C 0.788 178.473 177.584 0.169 0.000 1.789 36 A CA 1.701 53.859 52.037 0.202 0.000 0.711 36 A CB -1.800 17.337 19.000 0.227 0.000 1.398 36 A HN 1.047 nan 8.150 nan 0.000 0.392 37 D N -0.742 119.790 120.400 0.221 0.000 2.424 37 D HA 0.404 5.045 4.640 0.001 0.000 0.220 37 D C -0.003 176.408 176.300 0.184 0.000 1.150 37 D CA 0.505 54.633 54.000 0.212 0.000 0.831 37 D CB -0.465 40.531 40.800 0.325 0.000 0.981 37 D HN 0.540 nan 8.370 nan 0.000 0.500 38 V N 1.755 121.780 119.914 0.184 0.000 2.364 38 V HA 0.300 4.421 4.120 0.001 0.000 0.272 38 V C -2.260 173.896 176.094 0.104 0.000 1.036 38 V CA -1.729 60.667 62.300 0.160 0.000 0.880 38 V CB 1.400 33.374 31.823 0.250 0.000 0.991 38 V HN -0.066 nan 8.190 nan 0.000 0.460 39 P HA 0.165 nan 4.420 nan 0.000 0.266 39 P C 0.394 177.684 177.300 -0.017 0.000 1.215 39 P CA 0.073 63.171 63.100 -0.004 0.000 0.763 39 P CB 0.656 32.334 31.700 -0.035 0.000 0.806 40 I N 2.612 123.177 120.570 -0.007 0.000 2.810 40 I HA 0.223 4.394 4.170 0.001 0.000 0.262 40 I C 1.001 177.087 176.117 -0.052 0.000 1.131 40 I CA 1.175 62.446 61.300 -0.050 0.000 1.453 40 I CB -0.403 37.639 38.000 0.070 0.000 1.161 40 I HN 0.364 nan 8.210 nan 0.000 0.444 41 M N -0.340 119.258 119.600 -0.003 0.000 2.433 41 M HA 0.446 4.926 4.480 0.001 0.000 0.290 41 M C -1.429 174.853 176.300 -0.029 0.000 1.173 41 M CA -0.355 54.945 55.300 0.000 0.000 0.905 41 M CB 3.496 36.132 32.600 0.060 0.000 1.692 41 M HN -0.379 nan 8.290 nan 0.000 0.462 42 V N 2.823 122.717 119.914 -0.033 0.000 2.709 42 V HA 0.448 4.569 4.120 0.001 0.000 0.308 42 V C -0.988 175.087 176.094 -0.032 0.000 1.062 42 V CA -0.862 61.405 62.300 -0.055 0.000 0.901 42 V CB 2.404 34.197 31.823 -0.050 0.000 1.003 42 V HN 0.723 nan 8.190 nan 0.000 0.425 43 L N 3.814 124.998 121.223 -0.064 0.000 2.410 43 L HA 0.384 4.724 4.340 0.001 0.000 0.273 43 L C 0.078 176.975 176.870 0.045 0.000 1.152 43 L CA 0.393 55.231 54.840 -0.004 0.000 0.855 43 L CB 0.783 42.812 42.059 -0.049 0.000 1.129 43 L HN 0.778 nan 8.230 nan 0.000 0.463 44 D N 6.053 126.519 120.400 0.109 0.000 2.317 44 D HA 0.258 4.899 4.640 0.001 0.000 0.252 44 D C -1.832 174.591 176.300 0.205 0.000 1.174 44 D CA -1.553 52.535 54.000 0.146 0.000 0.866 44 D CB 1.490 42.384 40.800 0.157 0.000 1.127 44 D HN 0.390 nan 8.370 nan 0.000 0.467 45 P HA -0.149 nan 4.420 nan 0.000 0.220 45 P C 0.623 177.963 177.300 0.067 0.000 1.148 45 P CA 1.088 64.230 63.100 0.070 0.000 0.803 45 P CB 0.140 31.744 31.700 -0.161 0.000 0.782 46 H N -1.768 117.389 119.070 0.145 0.000 2.465 46 H HA 0.087 4.643 4.556 0.001 0.000 0.289 46 H C 1.632 176.930 175.328 -0.050 0.000 1.022 46 H CA 2.089 58.163 56.048 0.044 0.000 1.340 46 H CB -0.379 29.396 29.762 0.021 0.000 1.437 46 H HN 0.263 nan 8.280 nan 0.000 0.539 47 T N -4.322 110.313 114.554 0.135 0.000 2.971 47 T HA -0.037 4.313 4.350 0.001 0.000 0.252 47 T C 0.355 175.129 174.700 0.123 0.000 1.022 47 T CA -0.115 62.012 62.100 0.044 0.000 0.980 47 T CB 0.104 69.027 68.868 0.092 0.000 1.044 47 T HN 0.325 nan 8.240 nan 0.000 0.501 48 W N 1.743 123.087 121.300 0.073 0.000 3.520 48 W HA -0.170 4.490 4.660 0.001 0.000 0.305 48 W C -0.653 175.905 176.519 0.065 0.000 1.150 48 W CA -0.537 56.849 57.345 0.069 0.000 0.656 48 W CB -2.961 26.544 29.460 0.075 0.000 2.198 48 W HN 0.336 nan 8.180 nan 0.000 1.417 49 N N 0.822 119.676 118.700 0.256 0.000 2.493 49 N HA 0.437 5.178 4.740 0.001 0.000 0.275 49 N C 0.139 175.722 175.510 0.121 0.000 1.186 49 N CA -0.526 52.626 53.050 0.169 0.000 0.978 49 N CB 0.743 39.316 38.487 0.143 0.000 1.184 49 N HN -0.082 nan 8.380 nan 0.000 0.487 50 L N 2.417 123.688 121.223 0.079 0.000 2.295 50 L HA 0.172 4.512 4.340 0.001 0.000 0.288 50 L C 0.087 176.984 176.870 0.044 0.000 1.079 50 L CA -0.494 54.379 54.840 0.055 0.000 0.830 50 L CB -0.091 41.992 42.059 0.041 0.000 1.200 50 L HN 0.250 nan 8.230 nan 0.000 0.438 51 N N 3.627 122.348 118.700 0.035 0.000 2.497 51 N HA 0.258 4.999 4.740 0.001 0.000 0.268 51 N C -0.431 175.076 175.510 -0.006 0.000 1.171 51 N CA 0.063 53.123 53.050 0.016 0.000 0.948 51 N CB 0.820 39.315 38.487 0.012 0.000 1.069 51 N HN 0.350 nan 8.380 nan 0.000 0.460 52 I N 1.667 122.224 120.570 -0.021 0.000 2.342 52 I HA 0.093 4.264 4.170 0.001 0.000 0.291 52 I C 0.678 176.738 176.117 -0.096 0.000 1.010 52 I CA -0.316 60.949 61.300 -0.059 0.000 1.308 52 I CB 0.832 38.795 38.000 -0.062 0.000 1.400 52 I HN 0.626 nan 8.210 nan 0.000 0.488 53 C N 5.006 124.225 119.300 -0.135 0.000 2.634 53 C HA 0.252 4.712 4.460 0.001 0.000 0.268 53 C C 0.931 175.809 174.990 -0.187 0.000 1.322 53 C CA -0.176 58.763 59.018 -0.132 0.000 1.737 53 C CB -0.991 26.683 27.740 -0.110 0.000 1.976 53 C HN 0.559 nan 8.230 nan 0.000 0.547 54 R N 0.562 120.866 120.500 -0.327 0.000 2.686 54 R HA 0.301 4.642 4.340 0.001 0.000 0.286 54 R C -2.296 173.754 176.300 -0.418 0.000 0.969 54 R CA -1.776 54.052 56.100 -0.454 0.000 0.898 54 R CB 0.577 30.312 30.300 -0.943 0.000 1.183 54 R HN -0.106 nan 8.270 nan 0.000 0.456 55 P HA -0.091 nan 4.420 nan 0.000 0.223 55 P C 1.001 178.286 177.300 -0.024 0.000 1.151 55 P CA 0.948 64.000 63.100 -0.080 0.000 0.787 55 P CB 0.044 31.754 31.700 0.015 0.000 0.788 56 W N -1.714 119.590 121.300 0.007 0.000 3.047 56 W HA 0.157 4.818 4.660 0.001 0.000 0.250 56 W C 0.535 177.063 176.519 0.015 0.000 1.314 56 W CA 0.075 57.424 57.345 0.007 0.000 1.540 56 W CB -1.109 28.348 29.460 -0.004 0.000 1.127 56 W HN -0.252 nan 8.180 nan 0.000 0.679 57 V N 1.331 120.987 119.914 -0.431 0.000 2.788 57 V HA -0.202 3.918 4.120 0.001 0.000 0.251 57 V C 2.823 178.875 176.094 -0.070 0.000 1.068 57 V CA 1.634 63.717 62.300 -0.362 0.000 1.090 57 V CB -0.251 31.207 31.823 -0.607 0.000 0.710 57 V HN 0.117 nan 8.190 nan 0.000 0.467 58 Q N 1.343 121.114 119.800 -0.049 0.000 1.941 58 Q HA -0.131 4.209 4.340 0.001 0.000 0.201 58 Q C 1.925 177.951 176.000 0.043 0.000 0.982 58 Q CA 2.160 57.962 55.803 -0.002 0.000 0.839 58 Q CB -0.227 28.505 28.738 -0.010 0.000 0.904 58 Q HN 0.693 nan 8.270 nan 0.000 0.427 59 E N 0.143 120.374 120.200 0.052 0.000 2.301 59 E HA 0.156 4.506 4.350 0.001 0.000 0.195 59 E C 1.032 177.679 176.600 0.080 0.000 1.171 59 E CA 0.169 56.605 56.400 0.060 0.000 1.142 59 E CB -0.606 29.125 29.700 0.053 0.000 1.218 59 E HN 0.351 nan 8.360 nan 0.000 0.448 60 I N -1.269 119.362 120.570 0.103 0.000 3.518 60 I HA 0.173 4.344 4.170 0.001 0.000 0.260 60 I C 0.732 176.936 176.117 0.144 0.000 1.148 60 I CA 0.711 62.090 61.300 0.131 0.000 1.440 60 I CB 1.035 39.135 38.000 0.167 0.000 1.485 60 I HN 0.077 nan 8.210 nan 0.000 0.456 61 T N 1.222 115.884 114.554 0.181 0.000 3.008 61 T HA 0.667 5.018 4.350 0.001 0.000 0.328 61 T C 0.250 174.976 174.700 0.044 0.000 1.020 61 T CA -0.012 62.150 62.100 0.105 0.000 1.043 61 T CB 1.322 70.230 68.868 0.066 0.000 1.010 61 T HN 0.456 nan 8.240 nan 0.000 0.466 62 A N 3.713 126.552 122.820 0.031 0.000 4.856 62 A HA -0.309 4.012 4.320 0.001 0.000 0.322 62 A C 1.622 179.225 177.584 0.032 0.000 1.914 62 A CA 2.081 54.143 52.037 0.041 0.000 0.719 62 A CB -1.757 17.277 19.000 0.056 0.000 1.353 62 A HN 0.711 nan 8.150 nan 0.000 0.388 63 E N -0.766 119.460 120.200 0.042 0.000 2.106 63 E HA -0.026 4.325 4.350 0.001 0.000 0.192 63 E C 2.037 178.651 176.600 0.024 0.000 0.984 63 E CA 2.182 58.605 56.400 0.040 0.000 0.806 63 E CB -0.276 29.457 29.700 0.054 0.000 0.750 63 E HN 1.041 nan 8.360 nan 0.000 0.458 64 T N -0.878 113.677 114.554 0.002 0.000 3.107 64 T HA 0.222 4.573 4.350 0.001 0.000 0.249 64 T C 0.790 175.458 174.700 -0.055 0.000 1.096 64 T CA 1.083 63.166 62.100 -0.029 0.000 1.012 64 T CB -0.421 68.416 68.868 -0.051 0.000 0.977 64 T HN 0.270 nan 8.240 nan 0.000 0.527 65 E N 0.128 120.300 120.200 -0.047 0.000 2.328 65 E HA -0.134 4.216 4.350 0.001 0.000 0.233 65 E C 1.539 178.099 176.600 -0.067 0.000 1.219 65 E CA 0.848 57.233 56.400 -0.024 0.000 0.717 65 E CB -2.913 26.810 29.700 0.039 0.000 1.210 65 E HN 0.660 nan 8.360 nan 0.000 0.381 66 V N -0.260 119.532 119.914 -0.202 0.000 2.469 66 V HA -0.260 3.860 4.120 0.001 0.000 0.251 66 V C 2.535 178.558 176.094 -0.118 0.000 1.064 66 V CA 2.520 64.683 62.300 -0.230 0.000 1.066 66 V CB -0.220 31.191 31.823 -0.687 0.000 0.667 66 V HN 0.743 nan 8.190 nan 0.000 0.461 67 K N 0.466 120.797 120.400 -0.114 0.000 2.211 67 K HA -0.165 4.156 4.320 0.001 0.000 0.203 67 K C 2.342 178.858 176.600 -0.140 0.000 1.050 67 K CA 1.582 57.822 56.287 -0.079 0.000 0.945 67 K CB -0.129 32.355 32.500 -0.028 0.000 0.732 67 K HN 0.509 nan 8.250 nan 0.000 0.451 68 K N 0.889 121.262 120.400 -0.045 0.000 2.116 68 K HA -0.008 4.313 4.320 0.001 0.000 0.203 68 K C 1.823 178.402 176.600 -0.035 0.000 1.052 68 K CA 1.268 57.564 56.287 0.016 0.000 0.952 68 K CB -0.720 31.921 32.500 0.236 0.000 0.729 68 K HN 0.176 nan 8.250 nan 0.000 0.446 69 I N 0.756 121.340 120.570 0.023 0.000 2.163 69 I HA -0.256 3.915 4.170 0.001 0.000 0.243 69 I C 2.417 178.541 176.117 0.011 0.000 1.085 69 I CA 1.312 62.665 61.300 0.089 0.000 1.347 69 I CB -0.076 37.985 38.000 0.102 0.000 1.044 69 I HN 0.213 nan 8.210 nan 0.000 0.408 70 L N -0.578 120.618 121.223 -0.046 0.000 2.291 70 L HA -0.107 4.233 4.340 0.001 0.000 0.214 70 L C 2.250 179.010 176.870 -0.182 0.000 1.120 70 L CA 0.853 55.651 54.840 -0.069 0.000 0.799 70 L CB -0.313 41.759 42.059 0.021 0.000 0.925 70 L HN 0.218 nan 8.230 nan 0.000 0.446 71 S N -0.923 114.567 115.700 -0.351 0.000 2.620 71 S HA 0.129 4.600 4.470 0.001 0.000 0.234 71 S C 1.280 175.651 174.600 -0.382 0.000 1.064 71 S CA 0.196 58.081 58.200 -0.525 0.000 0.920 71 S CB -0.053 62.491 63.200 -1.092 0.000 0.826 71 S HN 0.222 nan 8.310 nan 0.000 0.557 72 F N 2.763 122.724 119.950 0.019 0.000 2.720 72 F HA 0.407 4.935 4.527 0.001 0.000 0.301 72 F C 1.405 177.176 175.800 -0.048 0.000 1.103 72 F CA -0.743 57.257 58.000 0.000 0.000 1.291 72 F CB -0.595 38.411 39.000 0.010 0.000 1.086 72 F HN 0.106 nan 8.300 nan 0.000 0.592 73 S N 0.478 116.199 115.700 0.034 0.000 2.661 73 S HA 0.150 4.620 4.470 0.001 0.000 0.265 73 S C 1.481 175.949 174.600 -0.219 0.000 1.225 73 S CA -0.576 57.563 58.200 -0.101 0.000 0.986 73 S CB 0.767 63.908 63.200 -0.097 0.000 1.008 73 S HN 0.313 nan 8.310 nan 0.000 0.565 74 M N 0.577 119.915 119.600 -0.436 0.000 2.143 74 M HA -0.136 4.344 4.480 0.001 0.000 0.258 74 M C 1.278 177.385 176.300 -0.321 0.000 1.071 74 M CA 2.454 57.501 55.300 -0.422 0.000 1.088 74 M CB -0.439 31.774 32.600 -0.645 0.000 1.360 74 M HN 0.720 nan 8.290 nan 0.000 0.404 75 V N -2.470 117.275 119.914 -0.281 0.000 3.376 75 V HA 0.454 4.575 4.120 0.001 0.000 0.313 75 V C 0.793 176.797 176.094 -0.149 0.000 1.393 75 V CA -0.107 62.092 62.300 -0.168 0.000 1.125 75 V CB -1.217 30.584 31.823 -0.037 0.000 1.037 75 V HN 0.324 nan 8.190 nan 0.000 0.440 76 G N -0.134 108.578 108.800 -0.147 0.000 2.651 76 G HA2 0.352 4.312 3.960 0.001 0.000 0.260 76 G HA3 0.352 4.312 3.960 0.001 0.000 0.260 76 G C 0.556 175.349 174.900 -0.178 0.000 1.216 76 G CA 0.042 45.051 45.100 -0.151 0.000 0.913 76 G HN 0.156 nan 8.290 nan 0.000 0.535 77 I N -0.136 120.311 120.570 -0.205 0.000 2.226 77 I HA -0.079 4.092 4.170 0.001 0.000 0.245 77 I C 2.818 178.836 176.117 -0.166 0.000 1.100 77 I CA 1.171 62.330 61.300 -0.235 0.000 1.374 77 I CB -0.319 37.540 38.000 -0.235 0.000 1.057 77 I HN 0.578 nan 8.210 nan 0.000 0.413 78 R N 0.190 120.656 120.500 -0.056 0.000 2.091 78 R HA -0.167 4.174 4.340 0.001 0.000 0.238 78 R C 2.109 178.426 176.300 0.027 0.000 1.136 78 R CA 1.681 57.812 56.100 0.052 0.000 0.959 78 R CB -0.464 29.938 30.300 0.170 0.000 0.856 78 R HN 0.424 nan 8.270 nan 0.000 0.437 79 N N -0.490 118.200 118.700 -0.016 0.000 2.171 79 N HA -0.080 4.661 4.740 0.001 0.000 0.184 79 N C 1.641 177.138 175.510 -0.022 0.000 1.021 79 N CA 1.615 54.650 53.050 -0.026 0.000 0.854 79 N CB -0.311 38.128 38.487 -0.079 0.000 0.994 79 N HN 0.167 nan 8.380 nan 0.000 0.426 80 T N 2.080 116.586 114.554 -0.081 0.000 2.684 80 T HA -0.083 4.268 4.350 0.001 0.000 0.267 80 T C 2.140 176.820 174.700 -0.034 0.000 1.036 80 T CA 0.908 62.964 62.100 -0.072 0.000 1.148 80 T CB -0.284 68.490 68.868 -0.157 0.000 0.863 80 T HN 0.168 nan 8.240 nan 0.000 0.436 81 I N 0.574 121.106 120.570 -0.063 0.000 2.118 81 I HA -0.227 3.943 4.170 0.001 0.000 0.241 81 I C 2.821 179.003 176.117 0.109 0.000 1.070 81 I CA 1.518 62.811 61.300 -0.011 0.000 1.327 81 I CB -0.310 37.667 38.000 -0.038 0.000 1.034 81 I HN 0.100 nan 8.210 nan 0.000 0.405 82 R N 0.145 120.709 120.500 0.108 0.000 2.092 82 R HA -0.203 4.138 4.340 0.001 0.000 0.231 82 R C 2.364 178.715 176.300 0.084 0.000 1.119 82 R CA 1.412 57.583 56.100 0.117 0.000 0.970 82 R CB -0.320 30.029 30.300 0.082 0.000 0.864 82 R HN 0.251 nan 8.270 nan 0.000 0.440 83 F N 0.522 120.416 119.950 -0.094 0.000 2.171 83 F HA -0.211 4.317 4.527 0.001 0.000 0.300 83 F C 1.845 177.505 175.800 -0.234 0.000 1.090 83 F CA 1.391 59.298 58.000 -0.155 0.000 1.293 83 F CB 0.033 38.916 39.000 -0.196 0.000 1.013 83 F HN 0.014 nan 8.300 nan 0.000 0.486 84 M N -0.691 118.719 119.600 -0.317 0.000 2.156 84 M HA -0.152 4.329 4.480 0.001 0.000 0.264 84 M C 2.329 178.304 176.300 -0.543 0.000 1.067 84 M CA 1.449 56.316 55.300 -0.721 0.000 1.131 84 M CB -1.774 30.299 32.600 -0.879 0.000 1.368 84 M HN 0.207 nan 8.290 nan 0.000 0.416 85 H N 0.614 119.551 119.070 -0.222 0.000 2.387 85 H HA -0.120 4.436 4.556 0.001 0.000 0.299 85 H C 1.872 177.132 175.328 -0.114 0.000 1.099 85 H CA 1.403 57.415 56.048 -0.059 0.000 1.315 85 H CB 0.132 29.931 29.762 0.062 0.000 1.380 85 H HN 0.347 nan 8.280 nan 0.000 0.513 86 E N 0.084 120.234 120.200 -0.085 0.000 2.107 86 E HA -0.093 4.258 4.350 0.001 0.000 0.191 86 E C 2.349 178.805 176.600 -0.240 0.000 0.982 86 E CA 0.446 56.759 56.400 -0.144 0.000 0.809 86 E CB -0.108 29.487 29.700 -0.176 0.000 0.756 86 E HN 0.403 nan 8.360 nan 0.000 0.459 87 M N 0.574 119.921 119.600 -0.421 0.000 2.254 87 M HA -0.034 4.446 4.480 0.001 0.000 0.265 87 M C 2.099 178.286 176.300 -0.188 0.000 1.066 87 M CA 1.118 56.191 55.300 -0.378 0.000 1.123 87 M CB -1.231 31.032 32.600 -0.562 0.000 1.388 87 M HN 0.013 nan 8.290 nan 0.000 0.425 88 T N 1.443 115.899 114.554 -0.164 0.000 2.684 88 T HA -0.096 4.255 4.350 0.001 0.000 0.267 88 T C 1.975 176.610 174.700 -0.108 0.000 1.036 88 T CA 1.774 63.804 62.100 -0.118 0.000 1.148 88 T CB -0.368 68.363 68.868 -0.228 0.000 0.863 88 T HN 0.470 nan 8.240 nan 0.000 0.436 89 A N 1.583 124.359 122.820 -0.074 0.000 1.877 89 A HA 0.038 4.359 4.320 0.001 0.000 0.216 89 A C 2.441 180.004 177.584 -0.034 0.000 1.186 89 A CA 2.176 54.201 52.037 -0.020 0.000 0.620 89 A CB -1.019 17.994 19.000 0.021 0.000 0.822 89 A HN 0.546 nan 8.150 nan 0.000 0.443 90 K N -0.627 119.735 120.400 -0.063 0.000 2.551 90 K HA 0.536 4.857 4.320 0.001 0.000 0.192 90 K C 1.303 177.874 176.600 -0.049 0.000 1.027 90 K CA 1.271 57.525 56.287 -0.056 0.000 1.059 90 K CB -0.900 31.555 32.500 -0.076 0.000 0.831 90 K HN 0.955 nan 8.250 nan 0.000 0.508 91 A N -1.438 121.352 122.820 -0.050 0.000 2.469 91 A HA 0.519 4.839 4.320 0.001 0.000 0.245 91 A C 1.798 179.365 177.584 -0.029 0.000 1.221 91 A CA 0.877 52.892 52.037 -0.037 0.000 0.946 91 A CB -0.060 18.917 19.000 -0.038 0.000 1.049 91 A HN 1.403 nan 8.150 nan 0.000 0.529 92 G N -0.216 108.567 108.800 -0.028 0.000 2.153 92 G HA2 -0.225 3.735 3.960 0.001 0.000 0.252 92 G HA3 -0.225 3.735 3.960 0.001 0.000 0.252 92 G C 0.150 175.036 174.900 -0.023 0.000 0.994 92 G CA 0.546 45.637 45.100 -0.016 0.000 0.698 92 G HN 0.468 nan 8.290 nan 0.000 0.521 93 L N 0.517 121.710 121.223 -0.049 0.000 2.439 93 L HA 0.542 4.883 4.340 0.001 0.000 0.261 93 L C 0.519 177.331 176.870 -0.097 0.000 1.153 93 L CA -0.367 54.430 54.840 -0.072 0.000 0.808 93 L CB 0.640 42.644 42.059 -0.092 0.000 1.126 93 L HN 0.436 nan 8.230 nan 0.000 0.460 94 D N -1.178 119.174 120.400 -0.080 0.000 2.198 94 D HA 0.378 5.019 4.640 0.001 0.000 0.247 94 D C -0.964 175.292 176.300 -0.073 0.000 1.010 94 D CA -0.640 53.344 54.000 -0.028 0.000 0.880 94 D CB 0.777 41.598 40.800 0.035 0.000 1.209 94 D HN 0.169 nan 8.370 nan 0.000 0.451 95 Y N 0.198 120.516 120.300 0.031 0.000 2.457 95 Y HA 0.275 4.826 4.550 0.001 0.000 0.341 95 Y C -1.538 174.373 175.900 0.018 0.000 1.240 95 Y CA -1.417 56.702 58.100 0.032 0.000 1.437 95 Y CB -0.099 38.394 38.460 0.055 0.000 1.328 95 Y HN 0.304 nan 8.280 nan 0.000 0.588 96 P HA 0.302 nan 4.420 nan 0.000 0.274 96 P C -0.805 176.512 177.300 0.029 0.000 1.231 96 P CA -0.460 62.735 63.100 0.158 0.000 0.790 96 P CB 0.782 32.541 31.700 0.098 0.000 0.951 97 R N 0.964 121.469 120.500 0.007 0.000 2.628 97 R HA 0.531 4.872 4.340 0.001 0.000 0.288 97 R C -1.393 174.851 176.300 -0.093 0.000 0.980 97 R CA -0.870 55.150 56.100 -0.132 0.000 0.891 97 R CB 2.055 32.254 30.300 -0.170 0.000 1.188 97 R HN 0.219 nan 8.270 nan 0.000 0.450 98 V N 4.526 124.314 119.914 -0.210 0.000 2.384 98 V HA 0.498 4.618 4.120 0.001 0.000 0.287 98 V C -0.409 175.527 176.094 -0.263 0.000 1.020 98 V CA -0.629 61.602 62.300 -0.116 0.000 0.850 98 V CB 0.996 32.783 31.823 -0.060 0.000 0.987 98 V HN 0.485 nan 8.190 nan 0.000 0.436 99 F N 2.738 122.683 119.950 -0.008 0.000 2.458 99 F HA 0.691 5.219 4.527 0.001 0.000 0.330 99 F C 0.432 176.262 175.800 0.051 0.000 1.082 99 F CA -0.436 57.571 58.000 0.013 0.000 0.995 99 F CB 1.830 40.826 39.000 -0.007 0.000 1.170 99 F HN 0.388 nan 8.300 nan 0.000 0.478 100 Q N 2.695 122.649 119.800 0.256 0.000 2.359 100 Q HA 0.682 5.022 4.340 0.001 0.000 0.274 100 Q C -1.430 174.720 176.000 0.250 0.000 1.074 100 Q CA -0.716 55.220 55.803 0.221 0.000 0.810 100 Q CB 3.418 32.257 28.738 0.168 0.000 1.342 100 Q HN 0.509 nan 8.270 nan 0.000 0.427 101 I N 0.996 121.724 120.570 0.263 0.000 2.498 101 I HA 0.391 4.562 4.170 0.001 0.000 0.290 101 I C -0.898 175.388 176.117 0.282 0.000 1.032 101 I CA -0.669 60.788 61.300 0.261 0.000 1.073 101 I CB 1.959 40.078 38.000 0.199 0.000 1.251 101 I HN 0.579 nan 8.210 nan 0.000 0.426 102 H N 4.652 123.793 119.070 0.119 0.000 2.727 102 H HA 0.524 5.081 4.556 0.001 0.000 0.330 102 H C -1.452 173.899 175.328 0.038 0.000 0.986 102 H CA -0.363 55.675 56.048 -0.017 0.000 1.251 102 H CB 1.590 31.380 29.762 0.046 0.000 1.493 102 H HN 0.591 nan 8.280 nan 0.000 0.515 103 T N 3.189 117.631 114.554 -0.187 0.000 2.908 103 T HA 0.570 4.921 4.350 0.001 0.000 0.290 103 T C -0.140 173.991 174.700 -0.947 0.000 1.034 103 T CA -0.585 61.243 62.100 -0.453 0.000 1.010 103 T CB 1.768 70.613 68.868 -0.038 0.000 1.068 103 T HN 0.747 nan 8.240 nan 0.000 0.481 104 G N -0.486 107.378 108.800 -1.561 0.000 2.718 104 G HA2 0.561 4.522 3.960 0.001 0.000 0.295 104 G HA3 0.561 4.522 3.960 0.001 0.000 0.295 104 G C -1.698 172.895 174.900 -0.513 0.000 1.421 104 G CA -0.497 43.949 45.100 -1.089 0.000 0.902 104 G HN 0.920 nan 8.290 nan 0.000 0.501 105 C N 1.436 120.772 119.300 0.060 0.000 2.505 105 C HA 0.783 5.244 4.460 0.001 0.000 0.342 105 C C -0.391 174.796 174.990 0.329 0.000 1.121 105 C CA -0.928 58.222 59.018 0.220 0.000 1.306 105 C CB 0.278 28.296 27.740 0.463 0.000 1.897 105 C HN 0.808 nan 8.230 nan 0.000 0.446 106 K N 5.271 125.761 120.400 0.151 0.000 2.221 106 K HA 0.731 5.052 4.320 0.001 0.000 0.258 106 K C -1.121 175.385 176.600 -0.156 0.000 0.944 106 K CA -0.530 55.728 56.287 -0.047 0.000 0.823 106 K CB 0.949 33.207 32.500 -0.403 0.000 1.113 106 K HN 0.759 nan 8.250 nan 0.000 0.431 107 L N 5.644 126.763 121.223 -0.173 0.000 2.295 107 L HA 0.358 4.699 4.340 0.001 0.000 0.281 107 L C -0.856 175.879 176.870 -0.225 0.000 1.018 107 L CA -1.026 53.729 54.840 -0.142 0.000 0.841 107 L CB 0.346 42.377 42.059 -0.046 0.000 1.218 107 L HN 0.594 nan 8.230 nan 0.000 0.424 108 Y N 0.578 120.891 120.300 0.021 0.000 2.346 108 Y HA 0.061 4.612 4.550 0.001 0.000 0.330 108 Y C 1.808 177.702 175.900 -0.010 0.000 1.178 108 Y CA -0.518 57.580 58.100 -0.003 0.000 1.331 108 Y CB 0.815 39.269 38.460 -0.010 0.000 1.253 108 Y HN 0.563 nan 8.280 nan 0.000 0.529 109 T N -2.133 112.497 114.554 0.128 0.000 3.434 109 T HA -0.031 4.320 4.350 0.001 0.000 0.249 109 T C 0.558 175.294 174.700 0.060 0.000 1.050 109 T CA 0.179 62.316 62.100 0.061 0.000 0.952 109 T CB -0.770 68.114 68.868 0.028 0.000 1.046 109 T HN 0.720 nan 8.240 nan 0.000 0.590 110 N N -0.049 118.701 118.700 0.084 0.000 2.171 110 N HA 0.291 5.032 4.740 0.001 0.000 0.212 110 N C 1.295 176.832 175.510 0.045 0.000 1.184 110 N CA 0.371 53.447 53.050 0.043 0.000 0.888 110 N CB 0.377 38.871 38.487 0.011 0.000 1.038 110 N HN 0.494 nan 8.380 nan 0.000 0.517 111 G N 0.251 109.095 108.800 0.074 0.000 2.561 111 G HA2 -0.260 3.700 3.960 0.001 0.000 0.203 111 G HA3 -0.260 3.700 3.960 0.001 0.000 0.203 111 G C 0.198 175.156 174.900 0.097 0.000 1.101 111 G CA 0.101 45.240 45.100 0.065 0.000 0.711 111 G HN 0.741 nan 8.290 nan 0.000 0.511 112 T N 0.313 114.938 114.554 0.118 0.000 2.903 112 T HA 0.567 4.918 4.350 0.001 0.000 0.314 112 T C 0.273 175.154 174.700 0.302 0.000 1.078 112 T CA 0.356 62.551 62.100 0.159 0.000 1.114 112 T CB 1.436 70.350 68.868 0.077 0.000 0.987 112 T HN 0.657 nan 8.240 nan 0.000 0.548 113 R N 0.684 121.339 120.500 0.258 0.000 2.740 113 R HA 0.494 4.835 4.340 0.001 0.000 0.282 113 R C -1.466 175.054 176.300 0.366 0.000 0.969 113 R CA -0.824 55.432 56.100 0.260 0.000 0.918 113 R CB 1.647 32.038 30.300 0.153 0.000 1.175 113 R HN 0.760 nan 8.270 nan 0.000 0.464 114 W N 2.106 123.488 121.300 0.136 0.000 2.417 114 W HA 0.481 5.141 4.660 0.001 0.000 0.315 114 W C -1.124 175.421 176.519 0.044 0.000 1.045 114 W CA -0.405 57.007 57.345 0.111 0.000 1.221 114 W CB 1.648 31.205 29.460 0.160 0.000 1.309 114 W HN 0.373 nan 8.180 nan 0.000 0.453 115 S N 5.980 121.526 115.700 -0.257 0.000 2.536 115 S HA 0.800 5.270 4.470 0.001 0.000 0.287 115 S C -1.279 172.887 174.600 -0.724 0.000 1.101 115 S CA -0.522 57.304 58.200 -0.623 0.000 0.950 115 S CB 1.236 64.028 63.200 -0.680 0.000 1.056 115 S HN 0.346 nan 8.310 nan 0.000 0.481 116 F N -0.449 118.971 119.950 -0.883 0.000 2.654 116 F HA 0.868 5.395 4.527 0.001 0.000 0.308 116 F C -1.691 173.848 175.800 -0.435 0.000 1.108 116 F CA -1.112 56.502 58.000 -0.644 0.000 0.957 116 F CB 0.996 39.614 39.000 -0.636 0.000 1.309 116 F HN 0.257 nan 8.300 nan 0.000 0.446 117 V N 2.748 122.641 119.914 -0.034 0.000 2.482 117 V HA 0.468 4.588 4.120 0.001 0.000 0.295 117 V C -1.280 174.917 176.094 0.171 0.000 1.026 117 V CA -0.673 61.676 62.300 0.083 0.000 0.856 117 V CB 1.633 33.515 31.823 0.099 0.000 1.001 117 V HN 0.788 nan 8.190 nan 0.000 0.424 118 N N 4.653 123.502 118.700 0.249 0.000 2.342 118 N HA 0.676 5.416 4.740 0.001 0.000 0.293 118 N C -0.972 174.719 175.510 0.303 0.000 1.026 118 N CA -0.371 52.834 53.050 0.258 0.000 0.857 118 N CB 2.653 41.266 38.487 0.210 0.000 1.256 118 N HN 0.562 nan 8.380 nan 0.000 0.484 119 I N 0.524 121.290 120.570 0.327 0.000 2.404 119 I HA 0.542 4.712 4.170 0.001 0.000 0.293 119 I C 0.826 177.090 176.117 0.246 0.000 0.992 119 I CA -0.855 60.627 61.300 0.303 0.000 1.149 119 I CB 1.979 40.176 38.000 0.328 0.000 1.315 119 I HN 0.378 nan 8.210 nan 0.000 0.446 120 G N 4.068 112.998 108.800 0.217 0.000 2.473 120 G HA2 0.583 4.544 3.960 0.001 0.000 0.321 120 G HA3 0.583 4.544 3.960 0.001 0.000 0.321 120 G C -1.473 173.472 174.900 0.076 0.000 1.200 120 G CA -0.218 44.966 45.100 0.140 0.000 0.963 120 G HN 0.511 nan 8.290 nan 0.000 0.483 121 E N 0.093 120.264 120.200 -0.048 0.000 2.292 121 E HA 0.477 4.828 4.350 0.001 0.000 0.272 121 E C 0.600 177.075 176.600 -0.208 0.000 0.881 121 E CA -0.124 56.101 56.400 -0.292 0.000 0.754 121 E CB 1.385 30.832 29.700 -0.422 0.000 1.201 121 E HN 1.382 nan 8.360 nan 0.000 0.425 122 G N 2.682 111.334 108.800 -0.246 0.000 2.296 122 G HA2 -0.272 3.688 3.960 0.001 0.000 0.282 122 G HA3 -0.272 3.688 3.960 0.001 0.000 0.282 122 G C 0.931 175.787 174.900 -0.074 0.000 1.014 122 G CA 1.026 46.038 45.100 -0.145 0.000 0.812 122 G HN 1.485 nan 8.290 nan 0.000 0.508 123 G N -2.057 106.713 108.800 -0.050 0.000 2.143 123 G HA2 -0.220 3.741 3.960 0.001 0.000 0.248 123 G HA3 -0.220 3.741 3.960 0.001 0.000 0.248 123 G C 0.264 175.168 174.900 0.006 0.000 0.991 123 G CA 1.067 46.161 45.100 -0.009 0.000 0.689 123 G HN 1.113 nan 8.290 nan 0.000 0.522 124 R N -0.240 120.262 120.500 0.003 0.000 2.837 124 R HA 0.470 4.811 4.340 0.001 0.000 0.271 124 R C -0.943 175.382 176.300 0.042 0.000 0.993 124 R CA -1.143 54.970 56.100 0.021 0.000 0.931 124 R CB 1.028 31.332 30.300 0.008 0.000 1.206 124 R HN 0.100 nan 8.270 nan 0.000 0.474 125 D N 1.268 121.704 120.400 0.060 0.000 2.449 125 D HA -0.012 4.629 4.640 0.001 0.000 0.236 125 D C 0.370 176.722 176.300 0.086 0.000 1.149 125 D CA 0.210 54.262 54.000 0.086 0.000 0.878 125 D CB 1.025 41.876 40.800 0.085 0.000 1.198 125 D HN 0.222 nan 8.370 nan 0.000 0.446 126 L N 2.165 123.462 121.223 0.123 0.000 2.691 126 L HA 0.205 4.546 4.340 0.001 0.000 0.185 126 L C -0.395 176.575 176.870 0.167 0.000 1.081 126 L CA 0.650 55.568 54.840 0.130 0.000 0.865 126 L CB 0.522 42.668 42.059 0.145 0.000 1.370 126 L HN 0.393 nan 8.230 nan 0.000 0.488 127 V N -2.893 117.159 119.914 0.230 0.000 3.049 127 V HA 0.740 4.861 4.120 0.001 0.000 0.309 127 V C -0.696 175.618 176.094 0.366 0.000 1.148 127 V CA -0.104 62.377 62.300 0.302 0.000 0.990 127 V CB 1.321 33.363 31.823 0.365 0.000 1.039 127 V HN 0.155 nan 8.190 nan 0.000 0.430 128 T N 1.837 116.584 114.554 0.323 0.000 2.907 128 T HA 0.621 4.972 4.350 0.001 0.000 0.292 128 T C -1.771 172.948 174.700 0.031 0.000 1.043 128 T CA -0.341 61.879 62.100 0.199 0.000 1.003 128 T CB 1.503 70.426 68.868 0.092 0.000 1.084 128 T HN 0.986 nan 8.240 nan 0.000 0.483 129 Y N 2.830 122.842 120.300 -0.480 0.000 2.367 129 Y HA 0.493 5.044 4.550 0.001 0.000 0.342 129 Y C 0.140 175.757 175.900 -0.471 0.000 0.979 129 Y CA -1.028 56.510 58.100 -0.936 0.000 1.161 129 Y CB 0.882 38.353 38.460 -1.649 0.000 1.155 129 Y HN 0.667 nan 8.280 nan 0.000 0.503 130 E N 6.884 126.569 120.200 -0.857 0.000 2.001 130 E HA 0.131 4.482 4.350 0.001 0.000 0.279 130 E C 0.592 176.630 176.600 -0.938 0.000 1.045 130 E CA -0.091 55.919 56.400 -0.651 0.000 0.833 130 E CB 0.568 30.067 29.700 -0.335 0.000 1.077 130 E HN 1.030 nan 8.360 nan 0.000 0.397 131 L N 3.151 123.892 121.223 -0.802 0.000 1.994 131 L HA -0.210 4.131 4.340 0.001 0.000 0.208 131 L C 1.848 178.537 176.870 -0.302 0.000 1.071 131 L CA 1.468 55.955 54.840 -0.589 0.000 0.745 131 L CB -0.046 41.844 42.059 -0.282 0.000 0.892 131 L HN 0.507 nan 8.230 nan 0.000 0.431 132 S N -0.237 115.337 115.700 -0.210 0.000 2.368 132 S HA -0.190 4.281 4.470 0.001 0.000 0.225 132 S C 2.188 176.726 174.600 -0.104 0.000 1.030 132 S CA 1.554 59.685 58.200 -0.114 0.000 0.999 132 S CB -0.583 62.569 63.200 -0.080 0.000 0.844 132 S HN 0.629 nan 8.310 nan 0.000 0.459 133 R N 1.270 121.685 120.500 -0.142 0.000 2.313 133 R HA 0.283 4.624 4.340 0.001 0.000 0.199 133 R C 0.644 176.895 176.300 -0.081 0.000 0.958 133 R CA 0.956 56.997 56.100 -0.097 0.000 1.047 133 R CB -1.246 28.999 30.300 -0.092 0.000 0.955 133 R HN 0.598 nan 8.270 nan 0.000 0.481 134 E N -0.557 119.571 120.200 -0.120 0.000 2.269 134 E HA -0.222 4.128 4.350 0.001 0.000 0.223 134 E C -0.460 176.177 176.600 0.060 0.000 1.244 134 E CA 0.919 57.313 56.400 -0.010 0.000 0.713 134 E CB -1.133 28.600 29.700 0.056 0.000 1.178 134 E HN 0.729 nan 8.360 nan 0.000 0.370 135 R N 0.386 120.849 120.500 -0.062 0.000 2.604 135 R HA 0.384 4.725 4.340 0.001 0.000 0.270 135 R C -1.617 174.704 176.300 0.035 0.000 1.052 135 R CA -0.743 55.400 56.100 0.072 0.000 0.902 135 R CB 0.941 31.260 30.300 0.031 0.000 1.233 135 R HN 0.090 nan 8.270 nan 0.000 0.455 136 W N 3.522 124.938 121.300 0.192 0.000 2.351 136 W HA 0.419 5.080 4.660 0.001 0.000 0.311 136 W C -0.411 176.176 176.519 0.113 0.000 1.168 136 W CA -0.294 57.172 57.345 0.201 0.000 1.200 136 W CB 1.741 31.324 29.460 0.205 0.000 1.221 136 W HN 0.125 nan 8.180 nan 0.000 0.519 137 V N 4.905 124.986 119.914 0.279 0.000 2.459 137 V HA 0.405 4.526 4.120 0.001 0.000 0.295 137 V C -2.183 174.025 176.094 0.190 0.000 1.029 137 V CA -2.846 59.559 62.300 0.175 0.000 0.874 137 V CB 1.464 33.336 31.823 0.082 0.000 0.985 137 V HN 0.305 nan 8.190 nan 0.000 0.438 138 P HA 0.217 nan 4.420 nan 0.000 0.271 138 P C 0.092 177.456 177.300 0.106 0.000 1.216 138 P CA -0.071 63.108 63.100 0.132 0.000 0.771 138 P CB 0.681 32.442 31.700 0.101 0.000 0.864 139 Q N 1.805 121.669 119.800 0.107 0.000 2.392 139 Q HA 0.073 4.413 4.340 0.001 0.000 0.219 139 Q C 0.832 176.871 176.000 0.064 0.000 0.895 139 Q CA 0.741 56.595 55.803 0.085 0.000 0.929 139 Q CB 0.553 29.349 28.738 0.097 0.000 1.077 139 Q HN 0.598 nan 8.270 nan 0.000 0.532 140 R N -0.466 120.071 120.500 0.062 0.000 2.939 140 R HA 0.527 4.868 4.340 0.001 0.000 0.254 140 R C 0.382 176.707 176.300 0.043 0.000 1.123 140 R CA -0.304 55.823 56.100 0.045 0.000 1.020 140 R CB 0.545 30.867 30.300 0.037 0.000 1.206 140 R HN -0.142 nan 8.270 nan 0.000 0.491 141 S N -0.920 114.799 115.700 0.032 0.000 2.561 141 S HA 0.091 4.561 4.470 0.001 0.000 0.245 141 S C 0.088 174.702 174.600 0.024 0.000 1.001 141 S CA -0.478 57.740 58.200 0.029 0.000 1.002 141 S CB 0.267 63.482 63.200 0.024 0.000 0.805 141 S HN 0.600 nan 8.310 nan 0.000 0.458 142 T N 0.550 115.119 114.554 0.024 0.000 2.889 142 T HA 0.517 4.867 4.350 0.001 0.000 0.278 142 T C 0.969 175.681 174.700 0.020 0.000 0.995 142 T CA -0.622 61.488 62.100 0.017 0.000 0.966 142 T CB 0.884 69.757 68.868 0.009 0.000 1.237 142 T HN 0.185 nan 8.240 nan 0.000 0.591 143 L N 1.728 122.958 121.223 0.012 0.000 2.017 143 L HA 0.113 4.454 4.340 0.001 0.000 0.208 143 L C 2.286 179.163 176.870 0.012 0.000 1.073 143 L CA 1.858 56.704 54.840 0.010 0.000 0.745 143 L CB -0.875 41.185 42.059 0.002 0.000 0.894 143 L HN 0.708 nan 8.230 nan 0.000 0.432 144 L N -0.014 121.215 121.223 0.010 0.000 2.079 144 L HA -0.131 4.210 4.340 0.001 0.000 0.210 144 L C 2.452 179.346 176.870 0.039 0.000 1.081 144 L CA 2.068 56.918 54.840 0.017 0.000 0.752 144 L CB -0.907 41.167 42.059 0.025 0.000 0.896 144 L HN 0.310 nan 8.230 nan 0.000 0.433 145 A N -0.661 122.188 122.820 0.049 0.000 1.930 145 A HA -0.230 4.090 4.320 0.001 0.000 0.217 145 A C 2.463 180.090 177.584 0.071 0.000 1.175 145 A CA 1.831 53.911 52.037 0.072 0.000 0.627 145 A CB -0.576 18.466 19.000 0.070 0.000 0.815 145 A HN 0.518 nan 8.150 nan 0.000 0.443 146 K N -0.303 120.128 120.400 0.052 0.000 2.062 146 K HA -0.043 4.277 4.320 0.001 0.000 0.205 146 K C 1.792 178.418 176.600 0.044 0.000 1.051 146 K CA 1.408 57.725 56.287 0.050 0.000 0.941 146 K CB -0.174 32.348 32.500 0.037 0.000 0.719 146 K HN 0.228 nan 8.250 nan 0.000 0.440 147 V N 1.601 121.529 119.914 0.025 0.000 2.270 147 V HA -0.250 3.871 4.120 0.001 0.000 0.245 147 V C 2.442 178.542 176.094 0.011 0.000 1.043 147 V CA 1.996 64.300 62.300 0.006 0.000 1.014 147 V CB -0.355 31.452 31.823 -0.026 0.000 0.645 147 V HN 0.452 nan 8.190 nan 0.000 0.447 148 M N -0.407 119.199 119.600 0.011 0.000 2.159 148 M HA -0.175 4.305 4.480 0.001 0.000 0.263 148 M C 2.349 178.678 176.300 0.048 0.000 1.063 148 M CA 2.211 57.536 55.300 0.041 0.000 1.110 148 M CB -0.185 32.443 32.600 0.046 0.000 1.374 148 M HN 0.367 nan 8.290 nan 0.000 0.411 149 S N 0.293 116.041 115.700 0.079 0.000 2.383 149 S HA -0.112 4.359 4.470 0.001 0.000 0.227 149 S C 1.550 176.218 174.600 0.113 0.000 1.026 149 S CA 1.544 59.824 58.200 0.134 0.000 0.981 149 S CB -0.331 62.975 63.200 0.176 0.000 0.818 149 S HN 0.587 nan 8.310 nan 0.000 0.472 150 N N 0.837 119.585 118.700 0.081 0.000 2.207 150 N HA -0.001 4.740 4.740 0.001 0.000 0.182 150 N C 1.784 177.326 175.510 0.054 0.000 1.020 150 N CA 1.694 54.787 53.050 0.072 0.000 0.858 150 N CB -1.093 37.427 38.487 0.056 0.000 0.991 150 N HN 0.393 nan 8.380 nan 0.000 0.427 151 T N 1.825 116.406 114.554 0.046 0.000 2.746 151 T HA -0.018 4.332 4.350 0.001 0.000 0.267 151 T C 2.132 176.817 174.700 -0.025 0.000 1.039 151 T CA 0.742 62.874 62.100 0.052 0.000 1.142 151 T CB -0.262 68.694 68.868 0.146 0.000 0.866 151 T HN 0.118 nan 8.240 nan 0.000 0.444 152 L N 0.679 121.818 121.223 -0.141 0.000 2.056 152 L HA -0.093 4.248 4.340 0.001 0.000 0.207 152 L C 2.951 179.768 176.870 -0.088 0.000 1.078 152 L CA 1.210 55.798 54.840 -0.420 0.000 0.749 152 L CB -0.973 40.358 42.059 -1.213 0.000 0.901 152 L HN 0.282 nan 8.230 nan 0.000 0.433 153 T N -1.329 113.296 114.554 0.118 0.000 2.821 153 T HA -0.164 4.187 4.350 0.001 0.000 0.267 153 T C 1.433 176.225 174.700 0.155 0.000 1.046 153 T CA 1.285 63.549 62.100 0.272 0.000 1.139 153 T CB -0.239 68.784 68.868 0.260 0.000 0.871 153 T HN 0.263 nan 8.240 nan 0.000 0.454 154 D N 0.796 121.248 120.400 0.087 0.000 2.178 154 D HA -0.013 4.627 4.640 0.001 0.000 0.201 154 D C 0.480 176.806 176.300 0.043 0.000 0.980 154 D CA 0.481 54.517 54.000 0.060 0.000 0.842 154 D CB -0.353 40.472 40.800 0.042 0.000 0.948 154 D HN 0.201 nan 8.370 nan 0.000 0.472 155 L N 2.401 123.635 121.223 0.019 0.000 2.451 155 L HA 0.018 4.358 4.340 0.001 0.000 0.272 155 L C 1.651 178.543 176.870 0.038 0.000 1.258 155 L CA 0.345 55.181 54.840 -0.006 0.000 1.132 155 L CB -0.063 41.946 42.059 -0.083 0.000 1.361 155 L HN -0.165 nan 8.230 nan 0.000 0.438 156 R N 1.641 122.170 120.500 0.049 0.000 2.148 156 R HA -0.046 4.294 4.340 0.001 0.000 0.227 156 R C 1.937 178.279 176.300 0.069 0.000 1.103 156 R CA 1.115 57.259 56.100 0.074 0.000 0.983 156 R CB -0.357 29.980 30.300 0.061 0.000 0.874 156 R HN 0.657 nan 8.270 nan 0.000 0.451 157 A N 0.617 123.459 122.820 0.037 0.000 1.933 157 A HA -0.093 4.227 4.320 0.001 0.000 0.218 157 A C 2.414 180.031 177.584 0.055 0.000 1.175 157 A CA 1.259 53.315 52.037 0.032 0.000 0.628 157 A CB -0.417 18.575 19.000 -0.012 0.000 0.814 157 A HN 0.088 nan 8.150 nan 0.000 0.444 158 V N -0.792 119.137 119.914 0.024 0.000 2.358 158 V HA -0.197 3.923 4.120 0.001 0.000 0.246 158 V C 2.777 178.932 176.094 0.103 0.000 1.047 158 V CA 2.229 64.548 62.300 0.032 0.000 1.035 158 V CB -0.700 31.089 31.823 -0.058 0.000 0.658 158 V HN 0.607 nan 8.190 nan 0.000 0.452 159 S N 0.118 115.899 115.700 0.134 0.000 2.359 159 S HA -0.156 4.315 4.470 0.001 0.000 0.224 159 S C 2.077 176.778 174.600 0.168 0.000 1.035 159 S CA 1.703 60.014 58.200 0.186 0.000 1.018 159 S CB -0.648 62.706 63.200 0.257 0.000 0.876 159 S HN 0.679 nan 8.310 nan 0.000 0.448 160 G N -0.070 108.814 108.800 0.140 0.000 2.418 160 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 160 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 160 G C 1.270 176.240 174.900 0.118 0.000 1.158 160 G CA 0.781 45.952 45.100 0.119 0.000 0.771 160 G HN 0.540 nan 8.290 nan 0.000 0.545 161 F N 1.028 120.965 119.950 -0.022 0.000 2.134 161 F HA 0.068 4.596 4.527 0.001 0.000 0.299 161 F C 2.467 178.211 175.800 -0.092 0.000 1.097 161 F CA 1.037 59.002 58.000 -0.059 0.000 1.264 161 F CB -0.110 38.836 39.000 -0.090 0.000 1.001 161 F HN 0.032 nan 8.300 nan 0.000 0.479 162 L N 0.041 121.249 121.223 -0.025 0.000 2.093 162 L HA -0.156 4.184 4.340 0.001 0.000 0.208 162 L C 2.877 179.715 176.870 -0.053 0.000 1.085 162 L CA 1.510 56.263 54.840 -0.145 0.000 0.755 162 L CB -1.429 40.564 42.059 -0.109 0.000 0.904 162 L HN 0.302 nan 8.230 nan 0.000 0.435 163 E N -0.346 119.898 120.200 0.073 0.000 2.049 163 E HA -0.343 4.008 4.350 0.001 0.000 0.198 163 E C 2.056 178.638 176.600 -0.029 0.000 1.007 163 E CA 1.827 58.286 56.400 0.099 0.000 0.809 163 E CB -1.282 28.482 29.700 0.106 0.000 0.749 163 E HN 0.652 nan 8.360 nan 0.000 0.450 164 H N 0.062 119.010 119.070 -0.204 0.000 2.352 164 H HA -0.056 4.500 4.556 0.001 0.000 0.299 164 H C 2.401 177.468 175.328 -0.435 0.000 1.097 164 H CA 1.788 57.664 56.048 -0.287 0.000 1.311 164 H CB -0.149 29.408 29.762 -0.340 0.000 1.377 164 H HN 0.414 nan 8.280 nan 0.000 0.504 165 I N 0.084 120.233 120.570 -0.702 0.000 2.127 165 I HA -0.319 3.852 4.170 0.001 0.000 0.241 165 I C 2.040 177.507 176.117 -1.084 0.000 1.075 165 I CA 1.478 62.107 61.300 -1.117 0.000 1.334 165 I CB -0.400 36.740 38.000 -1.433 0.000 1.040 165 I HN 0.148 nan 8.210 nan 0.000 0.405 166 F N 0.198 119.843 119.950 -0.507 0.000 2.512 166 F HA -0.042 4.485 4.527 0.001 0.000 0.296 166 F C 2.570 178.267 175.800 -0.172 0.000 1.110 166 F CA 0.645 58.479 58.000 -0.276 0.000 1.446 166 F CB -0.481 38.434 39.000 -0.143 0.000 1.092 166 F HN -0.051 nan 8.300 nan 0.000 0.554 167 S N -1.780 113.877 115.700 -0.071 0.000 2.470 167 S HA -0.033 4.438 4.470 0.001 0.000 0.222 167 S C 1.961 176.475 174.600 -0.143 0.000 1.024 167 S CA 0.929 59.090 58.200 -0.066 0.000 0.931 167 S CB 0.149 63.318 63.200 -0.053 0.000 0.791 167 S HN 0.334 nan 8.310 nan 0.000 0.513 168 S N 0.231 115.735 115.700 -0.326 0.000 3.313 168 S HA 0.181 4.651 4.470 0.001 0.000 0.247 168 S C 1.800 176.215 174.600 -0.308 0.000 1.058 168 S CA 0.476 58.466 58.200 -0.349 0.000 0.794 168 S CB -0.507 62.345 63.200 -0.580 0.000 0.842 168 S HN 0.286 nan 8.310 nan 0.000 0.526 169 S N 1.724 117.137 115.700 -0.479 0.000 2.345 169 S HA 0.087 4.557 4.470 0.001 0.000 0.220 169 S C 1.514 176.111 174.600 -0.006 0.000 1.031 169 S CA 1.402 59.429 58.200 -0.289 0.000 0.996 169 S CB -0.542 62.403 63.200 -0.424 0.000 0.882 169 S HN 0.531 nan 8.310 nan 0.000 0.445 170 F N 1.475 121.307 119.950 -0.198 0.000 2.146 170 F HA 0.106 4.633 4.527 0.001 0.000 0.298 170 F C -0.637 175.126 175.800 -0.062 0.000 1.096 170 F CA -0.086 57.840 58.000 -0.123 0.000 1.275 170 F CB -2.522 36.456 39.000 -0.036 0.000 1.008 170 F HN 0.177 nan 8.300 nan 0.000 0.480 171 P HA -0.144 nan 4.420 nan 0.000 0.215 171 P C 1.238 178.567 177.300 0.049 0.000 1.157 171 P CA 1.728 64.874 63.100 0.077 0.000 0.874 171 P CB -0.069 31.658 31.700 0.045 0.000 0.790 172 N N -1.957 116.769 118.700 0.043 0.000 2.104 172 N HA -0.214 4.526 4.740 0.001 0.000 0.190 172 N C 1.654 177.225 175.510 0.102 0.000 1.024 172 N CA 1.004 54.086 53.050 0.053 0.000 0.853 172 N CB -1.110 37.398 38.487 0.035 0.000 1.008 172 N HN 0.139 nan 8.380 nan 0.000 0.424 173 Y N 1.246 121.510 120.300 -0.060 0.000 2.145 173 Y HA -0.041 4.509 4.550 0.001 0.000 0.286 173 Y C 1.943 177.780 175.900 -0.105 0.000 1.145 173 Y CA 1.098 59.131 58.100 -0.111 0.000 1.148 173 Y CB -0.589 37.730 38.460 -0.234 0.000 0.981 173 Y HN 0.029 nan 8.280 nan 0.000 0.507 174 I N -0.903 119.578 120.570 -0.149 0.000 2.151 174 I HA -0.359 3.812 4.170 0.001 0.000 0.243 174 I C 2.211 178.306 176.117 -0.038 0.000 1.080 174 I CA 1.209 62.425 61.300 -0.142 0.000 1.339 174 I CB -0.537 37.440 38.000 -0.039 0.000 1.039 174 I HN 0.202 nan 8.210 nan 0.000 0.409 175 L N -0.185 121.035 121.223 -0.005 0.000 2.012 175 L HA -0.223 4.117 4.340 0.001 0.000 0.210 175 L C 2.520 179.427 176.870 0.062 0.000 1.073 175 L CA 2.022 56.878 54.840 0.027 0.000 0.748 175 L CB -0.574 41.499 42.059 0.022 0.000 0.891 175 L HN 0.202 nan 8.230 nan 0.000 0.431 176 M N -1.821 117.808 119.600 0.050 0.000 2.175 176 M HA -0.211 4.269 4.480 0.001 0.000 0.264 176 M C 2.201 178.538 176.300 0.062 0.000 1.063 176 M CA 1.554 56.894 55.300 0.066 0.000 1.119 176 M CB -0.392 32.268 32.600 0.099 0.000 1.377 176 M HN 0.213 nan 8.290 nan 0.000 0.415 177 L N -1.219 120.013 121.223 0.014 0.000 2.109 177 L HA -0.212 4.128 4.340 0.001 0.000 0.207 177 L C 2.740 179.617 176.870 0.011 0.000 1.086 177 L CA 1.055 55.945 54.840 0.084 0.000 0.760 177 L CB -0.966 41.078 42.059 -0.024 0.000 0.910 177 L HN 0.424 nan 8.230 nan 0.000 0.437 178 H N 0.552 119.576 119.070 -0.077 0.000 2.352 178 H HA -0.243 4.313 4.556 0.001 0.000 0.299 178 H C 2.140 177.390 175.328 -0.130 0.000 1.097 178 H CA 2.105 58.092 56.048 -0.101 0.000 1.311 178 H CB 0.322 30.054 29.762 -0.049 0.000 1.377 178 H HN 0.453 nan 8.280 nan 0.000 0.504 179 E N -0.085 120.098 120.200 -0.029 0.000 2.204 179 E HA -0.135 4.216 4.350 0.001 0.000 0.194 179 E C 1.607 178.128 176.600 -0.132 0.000 0.989 179 E CA 1.008 57.367 56.400 -0.067 0.000 0.824 179 E CB 0.231 29.941 29.700 0.017 0.000 0.756 179 E HN 0.443 nan 8.360 nan 0.000 0.477 180 E N -0.619 119.495 120.200 -0.143 0.000 2.389 180 E HA 0.065 4.416 4.350 0.001 0.000 0.199 180 E C 1.318 177.628 176.600 -0.482 0.000 0.978 180 E CA 0.708 57.036 56.400 -0.121 0.000 0.912 180 E CB 1.039 30.822 29.700 0.139 0.000 0.907 180 E HN 0.301 nan 8.360 nan 0.000 0.494 181 G N 0.793 109.026 108.800 -0.944 0.000 3.605 181 G HA2 0.031 3.992 3.960 0.001 0.000 0.277 181 G HA3 0.031 3.992 3.960 0.001 0.000 0.277 181 G C 1.181 175.410 174.900 -1.119 0.000 1.093 181 G CA -0.385 43.469 45.100 -2.077 0.000 0.821 181 G HN 0.001 nan 8.290 nan 0.000 0.532 182 R N -0.324 119.784 120.500 -0.653 0.000 2.152 182 R HA -0.068 4.272 4.340 0.001 0.000 0.232 182 R C 2.590 178.720 176.300 -0.284 0.000 1.117 182 R CA 1.305 57.163 56.100 -0.403 0.000 0.981 182 R CB -0.318 29.803 30.300 -0.298 0.000 0.870 182 R HN 0.296 nan 8.270 nan 0.000 0.451 183 T N 0.536 114.906 114.554 -0.307 0.000 2.778 183 T HA -0.186 4.165 4.350 0.001 0.000 0.269 183 T C 1.342 175.986 174.700 -0.094 0.000 1.050 183 T CA 1.672 63.677 62.100 -0.159 0.000 1.137 183 T CB -0.058 68.746 68.868 -0.106 0.000 0.860 183 T HN 0.240 nan 8.240 nan 0.000 0.468 184 D N -0.290 120.035 120.400 -0.125 0.000 2.369 184 D HA 0.153 4.794 4.640 0.001 0.000 0.231 184 D C 2.185 178.513 176.300 0.047 0.000 0.967 184 D CA 0.488 54.487 54.000 -0.001 0.000 0.905 184 D CB 0.070 40.974 40.800 0.173 0.000 1.044 184 D HN 0.381 nan 8.370 nan 0.000 0.487 185 L N 0.854 122.053 121.223 -0.041 0.000 2.201 185 L HA -0.038 4.303 4.340 0.001 0.000 0.212 185 L C 1.395 178.302 176.870 0.063 0.000 1.105 185 L CA 1.035 55.897 54.840 0.035 0.000 0.775 185 L CB -0.123 41.886 42.059 -0.083 0.000 0.913 185 L HN -0.114 nan 8.230 nan 0.000 0.440 186 E N -0.198 120.002 120.200 -0.001 0.000 2.499 186 E HA 0.090 4.441 4.350 0.001 0.000 0.199 186 E C 0.363 177.017 176.600 0.089 0.000 1.016 186 E CA -0.299 56.120 56.400 0.032 0.000 0.933 186 E CB 0.463 30.141 29.700 -0.036 0.000 1.050 186 E HN 0.231 nan 8.360 nan 0.000 0.462 187 R N 1.876 122.470 120.500 0.156 0.000 2.590 187 R HA 0.165 4.506 4.340 0.001 0.000 0.274 187 R C -0.463 176.023 176.300 0.309 0.000 1.061 187 R CA 0.305 56.511 56.100 0.177 0.000 1.081 187 R CB 0.503 30.864 30.300 0.101 0.000 0.984 187 R HN -0.038 nan 8.270 nan 0.000 0.448 188 R N 3.030 123.672 120.500 0.236 0.000 2.514 188 R HA 0.367 4.708 4.340 0.001 0.000 0.296 188 R C -1.539 174.900 176.300 0.232 0.000 1.012 188 R CA -0.830 55.425 56.100 0.258 0.000 0.897 188 R CB 2.410 32.809 30.300 0.165 0.000 1.184 188 R HN 0.293 nan 8.270 nan 0.000 0.440 189 V N 4.484 124.570 119.914 0.286 0.000 2.409 189 V HA 0.330 4.450 4.120 0.001 0.000 0.290 189 V C -2.299 173.898 176.094 0.172 0.000 1.017 189 V CA -2.204 60.213 62.300 0.196 0.000 0.841 189 V CB 1.944 33.873 31.823 0.177 0.000 1.003 189 V HN 0.591 nan 8.190 nan 0.000 0.426 190 P HA 0.251 nan 4.420 nan 0.000 0.272 190 P C -2.531 174.784 177.300 0.025 0.000 1.223 190 P CA -1.165 61.971 63.100 0.059 0.000 0.784 190 P CB 0.089 31.832 31.700 0.071 0.000 0.923 191 P HA 0.212 nan 4.420 nan 0.000 0.274 191 P C -0.853 176.468 177.300 0.035 0.000 1.237 191 P CA -0.051 63.067 63.100 0.030 0.000 0.793 191 P CB 0.533 32.132 31.700 -0.169 0.000 0.977 192 M N -0.023 119.621 119.600 0.072 0.000 2.602 192 M HA 0.872 5.352 4.480 0.001 0.000 0.312 192 M C -1.173 175.161 176.300 0.056 0.000 1.181 192 M CA -0.877 54.455 55.300 0.052 0.000 0.910 192 M CB 2.608 35.242 32.600 0.058 0.000 1.723 192 M HN 0.295 nan 8.290 nan 0.000 0.459 193 A N 1.504 124.348 122.820 0.041 0.000 2.539 193 A HA 0.896 5.216 4.320 0.001 0.000 0.296 193 A C -1.011 176.614 177.584 0.068 0.000 1.073 193 A CA -0.683 51.377 52.037 0.037 0.000 0.700 193 A CB 1.945 20.929 19.000 -0.027 0.000 1.296 193 A HN 1.482 nan 8.150 nan 0.000 0.405 194 V N -0.958 119.018 119.914 0.104 0.000 2.789 194 V HA 0.894 5.014 4.120 0.001 0.000 0.311 194 V C -0.926 175.275 176.094 0.177 0.000 1.073 194 V CA -0.771 61.635 62.300 0.177 0.000 0.921 194 V CB 1.327 33.297 31.823 0.245 0.000 1.009 194 V HN 0.819 nan 8.190 nan 0.000 0.426 195 V N 5.333 125.375 119.914 0.214 0.000 2.540 195 V HA 0.814 4.935 4.120 0.001 0.000 0.302 195 V C -0.446 175.827 176.094 0.298 0.000 1.035 195 V CA -0.255 62.131 62.300 0.144 0.000 0.873 195 V CB 1.259 33.187 31.823 0.175 0.000 0.992 195 V HN 1.060 nan 8.190 nan 0.000 0.428 196 F N 2.218 122.238 119.950 0.116 0.000 2.685 196 F HA 0.995 5.522 4.527 0.001 0.000 0.315 196 F C -0.283 175.458 175.800 -0.099 0.000 1.126 196 F CA -1.456 56.598 58.000 0.089 0.000 0.950 196 F CB 1.537 40.588 39.000 0.085 0.000 1.360 196 F HN 0.561 nan 8.300 nan 0.000 0.469 197 A N 1.590 124.467 122.820 0.095 0.000 2.350 197 A HA 0.958 5.278 4.320 0.001 0.000 0.324 197 A C -0.755 176.847 177.584 0.031 0.000 1.118 197 A CA -0.874 51.056 52.037 -0.178 0.000 0.783 197 A CB 1.328 20.146 19.000 -0.303 0.000 1.236 197 A HN 0.706 nan 8.150 nan 0.000 0.457 198 R N 0.279 120.743 120.500 -0.060 0.000 2.836 198 R HA 0.581 4.922 4.340 0.001 0.000 0.269 198 R C -0.260 176.012 176.300 -0.046 0.000 1.010 198 R CA -0.386 55.721 56.100 0.011 0.000 0.930 198 R CB 1.146 31.488 30.300 0.069 0.000 1.218 198 R HN 0.922 nan 8.270 nan 0.000 0.473 199 T N -1.094 113.450 114.554 -0.017 0.000 2.903 199 T HA 0.569 4.919 4.350 0.001 0.000 0.314 199 T C 0.241 174.910 174.700 -0.050 0.000 1.078 199 T CA -0.412 61.671 62.100 -0.029 0.000 1.114 199 T CB 0.928 69.791 68.868 -0.009 0.000 0.987 199 T HN 0.640 nan 8.240 nan 0.000 0.548 200 A N 1.455 124.239 122.820 -0.060 0.000 2.569 200 A HA 0.881 5.201 4.320 0.001 0.000 0.290 200 A C 0.359 177.913 177.584 -0.049 0.000 1.136 200 A CA -0.657 51.340 52.037 -0.065 0.000 0.710 200 A CB 1.080 20.020 19.000 -0.101 0.000 1.303 200 A HN 1.301 nan 8.150 nan 0.000 0.413 201 G N -1.127 107.646 108.800 -0.045 0.000 2.634 201 G HA2 0.454 4.415 3.960 0.001 0.000 0.255 201 G HA3 0.454 4.415 3.960 0.001 0.000 0.255 201 G C 0.037 174.916 174.900 -0.035 0.000 1.205 201 G CA 0.466 45.546 45.100 -0.034 0.000 0.884 201 G HN 1.236 nan 8.290 nan 0.000 0.549 202 Q N -2.035 117.750 119.800 -0.025 0.000 2.494 202 Q HA -0.197 4.143 4.340 0.001 0.000 0.272 202 Q C 0.663 176.650 176.000 -0.021 0.000 1.145 202 Q CA 0.367 56.156 55.803 -0.022 0.000 0.943 202 Q CB -1.844 26.878 28.738 -0.026 0.000 1.338 202 Q HN 1.059 nan 8.270 nan 0.000 0.492 203 V N -1.718 118.184 119.914 -0.019 0.000 5.117 203 V HA -0.331 3.789 4.120 0.001 0.000 0.285 203 V C 0.498 176.579 176.094 -0.022 0.000 0.490 203 V CA 2.140 64.432 62.300 -0.013 0.000 0.728 203 V CB -1.623 30.198 31.823 -0.002 0.000 0.597 203 V HN 0.528 nan 8.190 nan 0.000 1.265 204 Q N -0.767 119.007 119.800 -0.043 0.000 2.306 204 Q HA 0.824 5.165 4.340 0.001 0.000 0.269 204 Q C -0.348 175.594 176.000 -0.097 0.000 1.053 204 Q CA -0.939 54.821 55.803 -0.071 0.000 0.879 204 Q CB 2.585 31.267 28.738 -0.093 0.000 1.344 204 Q HN 0.496 nan 8.270 nan 0.000 0.464 205 L N 1.456 122.587 121.223 -0.152 0.000 2.331 205 L HA 0.445 4.786 4.340 0.001 0.000 0.275 205 L C -1.070 175.612 176.870 -0.314 0.000 1.022 205 L CA -0.885 53.827 54.840 -0.214 0.000 0.812 205 L CB 1.400 43.299 42.059 -0.267 0.000 1.257 205 L HN 0.385 nan 8.230 nan 0.000 0.435 206 L N 4.124 125.163 121.223 -0.307 0.000 2.265 206 L HA 0.455 4.796 4.340 0.001 0.000 0.289 206 L C -0.743 175.823 176.870 -0.506 0.000 1.033 206 L CA 0.053 54.675 54.840 -0.362 0.000 0.814 206 L CB 0.813 42.733 42.059 -0.232 0.000 1.203 206 L HN 0.375 nan 8.230 nan 0.000 0.423 207 L N 5.891 126.683 121.223 -0.718 0.000 2.312 207 L HA 0.561 4.901 4.340 0.001 0.000 0.281 207 L C -0.590 175.943 176.870 -0.562 0.000 1.070 207 L CA -0.797 53.549 54.840 -0.824 0.000 0.805 207 L CB 1.487 42.840 42.059 -1.176 0.000 1.174 207 L HN 0.301 nan 8.230 nan 0.000 0.434 208 V N 2.126 121.763 119.914 -0.461 0.000 2.487 208 V HA 0.265 4.386 4.120 0.001 0.000 0.298 208 V C -0.482 175.461 176.094 -0.252 0.000 1.028 208 V CA -0.613 61.445 62.300 -0.404 0.000 0.860 208 V CB 2.041 33.315 31.823 -0.915 0.000 0.991 208 V HN 0.907 nan 8.190 nan 0.000 0.427 209 c N 6.917 125.542 118.600 0.042 0.000 2.271 209 c HA 0.629 5.200 4.570 0.001 0.000 0.323 209 c C 0.157 174.218 174.090 -0.049 0.000 1.245 209 c CA -0.661 55.607 56.329 -0.102 0.000 1.548 209 c CB -0.014 42.289 42.510 -0.345 0.000 2.214 209 c HN 1.005 nan 8.230 nan 0.000 0.477 210 R N 5.197 125.709 120.500 0.020 0.000 2.255 210 R HA 0.686 5.027 4.340 0.001 0.000 0.326 210 R C -1.471 174.889 176.300 0.100 0.000 0.986 210 R CA -0.290 55.874 56.100 0.107 0.000 0.847 210 R CB 1.087 31.527 30.300 0.233 0.000 1.111 210 R HN 0.654 nan 8.270 nan 0.000 0.452 211 V N 4.400 124.383 119.914 0.113 0.000 2.417 211 V HA 0.421 4.541 4.120 0.001 0.000 0.291 211 V C 0.122 176.386 176.094 0.283 0.000 1.024 211 V CA -0.574 61.808 62.300 0.136 0.000 0.861 211 V CB 1.610 33.461 31.823 0.048 0.000 0.985 211 V HN 0.996 nan 8.190 nan 0.000 0.436 212 T N 0.038 114.746 114.554 0.257 0.000 2.887 212 T HA 0.643 4.993 4.350 0.001 0.000 0.292 212 T C 0.277 175.101 174.700 0.208 0.000 1.087 212 T CA -0.017 62.203 62.100 0.199 0.000 1.009 212 T CB 1.852 70.783 68.868 0.104 0.000 1.203 212 T HN 0.780 nan 8.240 nan 0.000 0.518 213 S N -0.856 114.865 115.700 0.036 0.000 3.018 213 S HA -0.133 4.338 4.470 0.001 0.000 0.274 213 S C -0.056 174.577 174.600 0.054 0.000 1.300 213 S CA 1.036 59.248 58.200 0.019 0.000 1.179 213 S CB -2.546 60.687 63.200 0.055 0.000 1.427 213 S HN 1.085 nan 8.310 nan 0.000 0.668 214 F N -0.043 119.923 119.950 0.027 0.000 2.397 214 F HA 0.841 5.368 4.527 0.001 0.000 0.331 214 F C -0.444 175.485 175.800 0.215 0.000 1.090 214 F CA -1.268 56.714 58.000 -0.029 0.000 1.065 214 F CB 0.640 39.440 39.000 -0.334 0.000 1.184 214 F HN 0.096 nan 8.300 nan 0.000 0.499 215 Y N 3.481 123.959 120.300 0.296 0.000 2.482 215 Y HA 0.503 5.054 4.550 0.001 0.000 0.334 215 Y C -2.848 173.338 175.900 0.477 0.000 1.091 215 Y CA -2.425 55.900 58.100 0.374 0.000 1.027 215 Y CB 2.466 41.044 38.460 0.198 0.000 1.306 215 Y HN 0.522 nan 8.280 nan 0.000 0.446 216 P HA 0.187 nan 4.420 nan 0.000 0.286 216 P C 0.091 177.397 177.300 0.009 0.000 1.293 216 P CA -0.052 62.592 63.100 -0.760 0.000 0.770 216 P CB 1.143 32.488 31.700 -0.591 0.000 1.206 217 R N -0.331 120.065 120.500 -0.174 0.000 2.075 217 R HA 0.014 4.355 4.340 0.001 0.000 0.232 217 R C -1.151 175.166 176.300 0.028 0.000 1.126 217 R CA 0.948 56.882 56.100 -0.276 0.000 0.963 217 R CB -1.692 28.218 30.300 -0.651 0.000 0.858 217 R HN 0.480 nan 8.270 nan 0.000 0.435 218 P HA 0.070 nan 4.420 nan 0.000 0.268 218 P C -0.784 176.517 177.300 0.002 0.000 1.204 218 P CA 0.762 63.846 63.100 -0.028 0.000 0.768 218 P CB 0.802 32.457 31.700 -0.075 0.000 0.842 219 I N 0.809 121.360 120.570 -0.032 0.000 2.882 219 I HA 0.631 4.802 4.170 0.001 0.000 0.298 219 I C -1.796 174.261 176.117 -0.100 0.000 1.462 219 I CA -0.933 60.312 61.300 -0.092 0.000 1.000 219 I CB 1.834 39.633 38.000 -0.335 0.000 1.340 219 I HN 0.363 nan 8.210 nan 0.000 0.462 220 A N 5.834 128.587 122.820 -0.111 0.000 2.359 220 A HA 0.781 5.102 4.320 0.001 0.000 0.303 220 A C -1.776 175.736 177.584 -0.120 0.000 1.066 220 A CA -0.446 51.535 52.037 -0.092 0.000 0.730 220 A CB 1.680 20.639 19.000 -0.068 0.000 1.211 220 A HN 0.360 nan 8.150 nan 0.000 0.439 221 V N 2.819 122.662 119.914 -0.119 0.000 2.444 221 V HA 0.709 4.830 4.120 0.001 0.000 0.294 221 V C 0.244 176.246 176.094 -0.153 0.000 1.022 221 V CA -0.063 62.135 62.300 -0.169 0.000 0.850 221 V CB 1.543 33.259 31.823 -0.178 0.000 0.992 221 V HN 1.121 nan 8.190 nan 0.000 0.426 222 T N 0.328 114.766 114.554 -0.194 0.000 2.916 222 T HA 0.698 5.048 4.350 0.001 0.000 0.292 222 T C -1.111 173.444 174.700 -0.241 0.000 1.055 222 T CA -0.726 61.304 62.100 -0.116 0.000 1.009 222 T CB 1.715 70.563 68.868 -0.033 0.000 1.118 222 T HN 0.412 nan 8.240 nan 0.000 0.497 223 W N 0.828 122.126 121.300 -0.004 0.000 2.496 223 W HA 0.685 5.345 4.660 0.001 0.000 0.327 223 W C -0.672 175.873 176.519 0.043 0.000 1.086 223 W CA -0.989 56.371 57.345 0.025 0.000 1.222 223 W CB 1.331 30.805 29.460 0.023 0.000 1.304 223 W HN 0.522 nan 8.180 nan 0.000 0.547 224 L N 3.503 124.906 121.223 0.300 0.000 2.341 224 L HA 0.573 4.914 4.340 0.001 0.000 0.278 224 L C 0.049 177.033 176.870 0.191 0.000 1.005 224 L CA -1.135 53.812 54.840 0.178 0.000 0.818 224 L CB 1.657 43.764 42.059 0.080 0.000 1.259 224 L HN 0.334 nan 8.230 nan 0.000 0.418 225 R N 3.222 123.752 120.500 0.050 0.000 2.310 225 R HA 0.207 4.548 4.340 0.001 0.000 0.324 225 R C -0.648 175.543 176.300 -0.182 0.000 0.955 225 R CA -0.341 55.639 56.100 -0.200 0.000 0.830 225 R CB 0.714 30.895 30.300 -0.198 0.000 1.154 225 R HN 0.739 nan 8.270 nan 0.000 0.458 226 D N 3.499 123.786 120.400 -0.188 0.000 3.018 226 D HA -0.222 4.418 4.640 0.001 0.000 0.224 226 D C 0.730 177.007 176.300 -0.038 0.000 1.185 226 D CA 1.968 55.920 54.000 -0.080 0.000 0.858 226 D CB -0.843 39.929 40.800 -0.046 0.000 1.112 226 D HN 1.061 nan 8.370 nan 0.000 0.415 227 G N -2.260 106.525 108.800 -0.024 0.000 2.179 227 G HA2 -0.095 3.865 3.960 0.001 0.000 0.220 227 G HA3 -0.095 3.865 3.960 0.001 0.000 0.220 227 G C 0.428 175.327 174.900 -0.002 0.000 0.990 227 G CA 0.885 45.983 45.100 -0.004 0.000 0.646 227 G HN 0.889 nan 8.290 nan 0.000 0.517 228 R N 0.762 121.257 120.500 -0.009 0.000 2.407 228 R HA 0.815 5.156 4.340 0.001 0.000 0.303 228 R C 0.261 176.570 176.300 0.016 0.000 0.981 228 R CA 0.303 56.401 56.100 -0.004 0.000 0.905 228 R CB 0.533 30.823 30.300 -0.016 0.000 1.099 228 R HN 0.722 nan 8.270 nan 0.000 0.459 229 E N 1.599 121.812 120.200 0.021 0.000 2.480 229 E HA 0.114 4.465 4.350 0.001 0.000 0.258 229 E C -0.649 175.982 176.600 0.052 0.000 0.984 229 E CA -0.113 56.313 56.400 0.043 0.000 0.930 229 E CB 0.746 30.462 29.700 0.027 0.000 0.936 229 E HN 0.416 nan 8.360 nan 0.000 0.466 230 V N 8.488 128.460 119.914 0.097 0.000 2.446 230 V HA 0.111 4.232 4.120 0.001 0.000 0.276 230 V C -1.541 174.591 176.094 0.063 0.000 1.030 230 V CA -1.097 61.255 62.300 0.087 0.000 1.033 230 V CB 0.377 32.282 31.823 0.137 0.000 0.993 230 V HN 0.753 nan 8.190 nan 0.000 0.477 231 P HA 0.300 nan 4.420 nan 0.000 0.273 231 P C -2.754 174.558 177.300 0.020 0.000 1.250 231 P CA -1.546 61.567 63.100 0.022 0.000 0.793 231 P CB -0.098 31.607 31.700 0.009 0.000 1.011 232 P HA 0.234 nan 4.420 nan 0.000 0.280 232 P C -0.504 176.795 177.300 -0.002 0.000 1.244 232 P CA 0.005 63.111 63.100 0.010 0.000 0.784 232 P CB 0.633 32.339 31.700 0.011 0.000 0.913 233 S N 1.739 117.431 115.700 -0.012 0.000 2.656 233 S HA 0.554 5.024 4.470 0.001 0.000 0.273 233 S C -2.326 172.257 174.600 -0.030 0.000 1.168 233 S CA -1.353 56.835 58.200 -0.020 0.000 0.817 233 S CB 0.825 64.010 63.200 -0.024 0.000 1.146 233 S HN 0.053 nan 8.310 nan 0.000 0.475 234 P HA 0.010 nan 4.420 nan 0.000 0.220 234 P C 1.412 178.675 177.300 -0.062 0.000 1.144 234 P CA 1.745 64.822 63.100 -0.039 0.000 0.800 234 P CB -0.279 31.401 31.700 -0.035 0.000 0.772 235 A N -1.170 121.605 122.820 -0.075 0.000 2.015 235 A HA -0.055 4.265 4.320 0.001 0.000 0.219 235 A C 1.139 178.629 177.584 -0.156 0.000 1.163 235 A CA 0.700 52.666 52.037 -0.118 0.000 0.646 235 A CB -0.769 18.159 19.000 -0.120 0.000 0.806 235 A HN 0.229 nan 8.150 nan 0.000 0.448 236 L N 0.375 121.533 121.223 -0.109 0.000 2.313 236 L HA 0.520 4.861 4.340 0.001 0.000 0.283 236 L C -0.656 176.187 176.870 -0.045 0.000 1.013 236 L CA -0.430 54.350 54.840 -0.100 0.000 0.816 236 L CB 1.799 43.836 42.059 -0.036 0.000 1.236 236 L HN 0.135 nan 8.230 nan 0.000 0.419 237 S N 2.861 118.540 115.700 -0.035 0.000 2.605 237 S HA 0.428 4.899 4.470 0.001 0.000 0.308 237 S C -0.644 173.986 174.600 0.050 0.000 1.113 237 S CA -0.361 57.839 58.200 0.000 0.000 1.049 237 S CB 1.585 64.773 63.200 -0.021 0.000 1.001 237 S HN 0.666 nan 8.310 nan 0.000 0.480 238 T N 3.940 118.528 114.554 0.057 0.000 2.771 238 T HA 0.657 5.007 4.350 0.001 0.000 0.281 238 T C 0.761 175.492 174.700 0.051 0.000 0.982 238 T CA -0.024 62.118 62.100 0.070 0.000 0.978 238 T CB 0.511 69.418 68.868 0.065 0.000 0.930 238 T HN 0.811 nan 8.240 nan 0.000 0.447 239 G N 3.125 111.959 108.800 0.057 0.000 2.588 239 G HA2 0.449 4.409 3.960 0.001 0.000 0.278 239 G HA3 0.449 4.409 3.960 0.001 0.000 0.278 239 G C -0.097 174.838 174.900 0.058 0.000 1.307 239 G CA -0.468 44.664 45.100 0.053 0.000 1.016 239 G HN 0.770 nan 8.290 nan 0.000 0.503 240 T N -0.518 114.072 114.554 0.059 0.000 2.922 240 T HA 0.384 4.734 4.350 0.001 0.000 0.285 240 T C 0.368 175.122 174.700 0.089 0.000 1.005 240 T CA -0.394 61.744 62.100 0.063 0.000 1.061 240 T CB 1.676 70.574 68.868 0.051 0.000 1.007 240 T HN 0.264 nan 8.240 nan 0.000 0.502 241 V N 3.339 123.312 119.914 0.099 0.000 2.614 241 V HA 0.308 4.428 4.120 0.001 0.000 0.291 241 V C 0.032 176.215 176.094 0.149 0.000 1.049 241 V CA -0.261 62.127 62.300 0.147 0.000 1.038 241 V CB 0.416 32.308 31.823 0.115 0.000 0.980 241 V HN 0.584 nan 8.190 nan 0.000 0.481 242 L N 6.878 128.203 121.223 0.169 0.000 2.362 242 L HA 0.586 4.927 4.340 0.001 0.000 0.271 242 L C -2.465 174.484 176.870 0.131 0.000 1.002 242 L CA -1.822 53.093 54.840 0.125 0.000 0.818 242 L CB 2.528 44.629 42.059 0.072 0.000 1.298 242 L HN 0.436 nan 8.230 nan 0.000 0.420 243 P HA 0.248 nan 4.420 nan 0.000 0.286 243 P C -1.441 175.760 177.300 -0.165 0.000 1.261 243 P CA -0.605 62.419 63.100 -0.127 0.000 0.821 243 P CB 1.098 32.741 31.700 -0.094 0.000 1.013 244 N N 0.587 119.126 118.700 -0.270 0.000 2.489 244 N HA 0.275 5.016 4.740 0.001 0.000 0.284 244 N C 1.280 176.674 175.510 -0.193 0.000 1.158 244 N CA -0.559 52.373 53.050 -0.196 0.000 0.965 244 N CB 1.016 39.383 38.487 -0.201 0.000 1.195 244 N HN 0.364 nan 8.380 nan 0.000 0.506 245 A N 0.342 123.081 122.820 -0.134 0.000 2.070 245 A HA -0.166 4.155 4.320 0.001 0.000 0.220 245 A C 0.828 178.332 177.584 -0.133 0.000 1.159 245 A CA 1.449 53.416 52.037 -0.117 0.000 0.656 245 A CB -0.386 18.565 19.000 -0.082 0.000 0.800 245 A HN 0.728 nan 8.150 nan 0.000 0.453 246 D N -1.387 118.922 120.400 -0.152 0.000 2.395 246 D HA 0.192 4.833 4.640 0.001 0.000 0.226 246 D C 0.375 176.549 176.300 -0.210 0.000 1.146 246 D CA -0.639 53.271 54.000 -0.150 0.000 0.830 246 D CB -0.367 40.362 40.800 -0.118 0.000 0.958 246 D HN 0.100 nan 8.370 nan 0.000 0.501 247 L N 0.604 121.670 121.223 -0.261 0.000 3.762 247 L HA -0.199 4.142 4.340 0.001 0.000 0.460 247 L C -0.428 176.211 176.870 -0.385 0.000 1.255 247 L CA 1.145 55.775 54.840 -0.350 0.000 0.783 247 L CB -2.135 39.729 42.059 -0.325 0.000 1.600 247 L HN 0.537 nan 8.230 nan 0.000 0.862 248 T N -2.615 111.693 114.554 -0.410 0.000 2.858 248 T HA 0.818 5.169 4.350 0.001 0.000 0.285 248 T C -0.351 173.936 174.700 -0.688 0.000 1.052 248 T CA -0.682 61.214 62.100 -0.340 0.000 1.009 248 T CB 2.048 70.803 68.868 -0.189 0.000 1.241 248 T HN 0.132 nan 8.240 nan 0.000 0.542 249 Y N -0.896 119.078 120.300 -0.545 0.000 2.634 249 Y HA 0.711 5.262 4.550 0.001 0.000 0.340 249 Y C 0.171 175.554 175.900 -0.862 0.000 1.058 249 Y CA -1.017 56.668 58.100 -0.693 0.000 1.081 249 Y CB 2.446 40.452 38.460 -0.757 0.000 1.295 249 Y HN 0.703 nan 8.280 nan 0.000 0.487 250 Q N 1.344 121.030 119.800 -0.190 0.000 2.416 250 Q HA 0.732 5.072 4.340 0.001 0.000 0.281 250 Q C -1.998 174.146 176.000 0.242 0.000 1.067 250 Q CA -0.966 54.880 55.803 0.071 0.000 0.809 250 Q CB 3.720 32.486 28.738 0.046 0.000 1.418 250 Q HN 0.698 nan 8.270 nan 0.000 0.411 251 L N 0.829 122.231 121.223 0.299 0.000 2.518 251 L HA 0.655 4.995 4.340 0.001 0.000 0.257 251 L C -1.833 175.126 176.870 0.148 0.000 0.980 251 L CA -0.506 54.466 54.840 0.220 0.000 0.837 251 L CB 2.370 44.575 42.059 0.244 0.000 1.410 251 L HN 0.570 nan 8.230 nan 0.000 0.410 252 R N 1.812 122.376 120.500 0.107 0.000 2.534 252 R HA 0.575 4.916 4.340 0.001 0.000 0.301 252 R C -1.369 174.977 176.300 0.078 0.000 0.961 252 R CA -0.334 55.816 56.100 0.083 0.000 0.871 252 R CB 2.179 32.527 30.300 0.080 0.000 1.170 252 R HN 0.627 nan 8.270 nan 0.000 0.446 253 S N 1.442 117.198 115.700 0.093 0.000 2.503 253 S HA 0.610 5.081 4.470 0.001 0.000 0.301 253 S C -0.795 173.991 174.600 0.309 0.000 1.087 253 S CA -0.427 57.887 58.200 0.190 0.000 1.042 253 S CB 1.448 64.762 63.200 0.189 0.000 1.043 253 S HN 0.639 nan 8.310 nan 0.000 0.489 254 T N 1.827 116.499 114.554 0.197 0.000 2.903 254 T HA 0.733 5.084 4.350 0.001 0.000 0.299 254 T C -1.344 173.138 174.700 -0.363 0.000 1.093 254 T CA -0.804 61.258 62.100 -0.064 0.000 1.002 254 T CB 1.429 70.217 68.868 -0.133 0.000 1.127 254 T HN 0.516 nan 8.240 nan 0.000 0.488 255 L N 2.437 123.180 121.223 -0.800 0.000 2.406 255 L HA 0.612 4.952 4.340 0.001 0.000 0.272 255 L C -1.252 175.207 176.870 -0.685 0.000 0.980 255 L CA -0.887 53.425 54.840 -0.881 0.000 0.831 255 L CB 1.543 42.707 42.059 -1.492 0.000 1.253 255 L HN 0.817 nan 8.230 nan 0.000 0.406 256 L N 5.834 126.789 121.223 -0.446 0.000 2.360 256 L HA 0.583 4.924 4.340 0.001 0.000 0.276 256 L C -0.053 176.595 176.870 -0.369 0.000 1.121 256 L CA -0.289 54.335 54.840 -0.360 0.000 0.845 256 L CB 1.063 42.986 42.059 -0.226 0.000 1.143 256 L HN 0.569 nan 8.230 nan 0.000 0.452 257 V N -0.301 119.388 119.914 -0.376 0.000 3.040 257 V HA 0.590 4.711 4.120 0.001 0.000 0.312 257 V C -0.082 175.930 176.094 -0.136 0.000 1.115 257 V CA -0.731 61.395 62.300 -0.290 0.000 0.998 257 V CB 1.956 33.468 31.823 -0.519 0.000 1.042 257 V HN 0.600 nan 8.190 nan 0.000 0.433 258 S N 3.541 119.231 115.700 -0.016 0.000 2.565 258 S HA 0.543 5.014 4.470 0.001 0.000 0.274 258 S C -2.347 172.300 174.600 0.079 0.000 1.309 258 S CA -0.674 57.541 58.200 0.027 0.000 1.043 258 S CB 0.880 64.114 63.200 0.056 0.000 0.939 258 S HN 0.887 nan 8.310 nan 0.000 0.504 259 P HA 0.081 nan 4.420 nan 0.000 0.271 259 P C -0.752 176.634 177.300 0.144 0.000 1.218 259 P CA 0.073 63.256 63.100 0.138 0.000 0.780 259 P CB 0.174 31.935 31.700 0.102 0.000 0.901 260 Q N -0.055 119.862 119.800 0.194 0.000 2.457 260 Q HA -0.219 4.122 4.340 0.001 0.000 0.283 260 Q C 0.485 176.535 176.000 0.083 0.000 1.234 260 Q CA 0.991 56.874 55.803 0.134 0.000 0.877 260 Q CB -1.402 27.387 28.738 0.083 0.000 1.250 260 Q HN 0.639 nan 8.270 nan 0.000 0.481 261 D N -1.305 119.164 120.400 0.116 0.000 2.347 261 D HA 0.060 4.701 4.640 0.001 0.000 0.213 261 D C 1.350 177.531 176.300 -0.198 0.000 0.985 261 D CA 1.004 55.011 54.000 0.013 0.000 0.879 261 D CB -0.093 40.782 40.800 0.126 0.000 0.919 261 D HN 0.505 nan 8.370 nan 0.000 0.526 262 G N -0.304 108.428 108.800 -0.114 0.000 2.141 262 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 262 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 262 G C -0.297 174.462 174.900 -0.235 0.000 0.982 262 G CA 0.119 45.112 45.100 -0.178 0.000 0.662 262 G HN 0.622 nan 8.290 nan 0.000 0.527 263 H N -0.334 118.757 119.070 0.034 0.000 2.499 263 H HA 0.582 5.138 4.556 0.001 0.000 0.340 263 H C 0.761 176.000 175.328 -0.148 0.000 1.148 263 H CA -0.161 55.808 56.048 -0.131 0.000 1.215 263 H CB 1.750 31.331 29.762 -0.301 0.000 1.529 263 H HN 0.381 nan 8.280 nan 0.000 0.510 264 G N 1.321 110.069 108.800 -0.087 0.000 2.348 264 G HA2 0.374 4.334 3.960 0.001 0.000 0.312 264 G HA3 0.374 4.334 3.960 0.001 0.000 0.312 264 G C -1.412 173.389 174.900 -0.164 0.000 1.126 264 G CA -0.289 44.796 45.100 -0.026 0.000 0.865 264 G HN 0.440 nan 8.290 nan 0.000 0.474 265 Y N 0.196 120.689 120.300 0.321 0.000 2.509 265 Y HA 0.685 5.236 4.550 0.001 0.000 0.341 265 Y C 0.452 176.547 175.900 0.325 0.000 1.038 265 Y CA -0.463 57.854 58.100 0.361 0.000 1.089 265 Y CB 2.716 41.442 38.460 0.443 0.000 1.241 265 Y HN 0.807 nan 8.280 nan 0.000 0.468 266 A N 0.791 123.879 122.820 0.447 0.000 2.574 266 A HA 0.534 4.854 4.320 0.001 0.000 0.297 266 A C -1.702 175.885 177.584 0.005 0.000 1.062 266 A CA -0.744 51.417 52.037 0.208 0.000 0.686 266 A CB 0.821 19.870 19.000 0.081 0.000 1.285 266 A HN 0.866 nan 8.150 nan 0.000 0.403 267 c N 1.870 120.260 118.600 -0.349 0.000 2.415 267 c HA 0.761 5.331 4.570 0.001 0.000 0.369 267 c C 0.498 174.372 174.090 -0.361 0.000 1.279 267 c CA -0.236 55.653 56.329 -0.733 0.000 1.886 267 c CB -0.389 41.598 42.510 -0.871 0.000 2.468 267 c HN 0.876 nan 8.230 nan 0.000 0.553 268 R N 4.317 124.628 120.500 -0.316 0.000 2.494 268 R HA 0.743 5.083 4.340 0.001 0.000 0.305 268 R C -1.619 174.564 176.300 -0.194 0.000 0.959 268 R CA -0.423 55.565 56.100 -0.188 0.000 0.864 268 R CB 1.371 31.603 30.300 -0.114 0.000 1.159 268 R HN 0.641 nan 8.270 nan 0.000 0.446 269 V N 4.550 124.373 119.914 -0.153 0.000 2.444 269 V HA 0.313 4.433 4.120 0.001 0.000 0.294 269 V C -0.557 175.476 176.094 -0.102 0.000 1.022 269 V CA -0.713 61.496 62.300 -0.153 0.000 0.850 269 V CB 1.432 33.153 31.823 -0.172 0.000 0.992 269 V HN 0.761 nan 8.190 nan 0.000 0.426 270 Q N 4.513 124.256 119.800 -0.094 0.000 2.322 270 Q HA 0.500 4.840 4.340 0.001 0.000 0.265 270 Q C -1.403 174.579 176.000 -0.030 0.000 0.985 270 Q CA -0.521 55.248 55.803 -0.057 0.000 0.849 270 Q CB 1.440 30.141 28.738 -0.062 0.000 1.274 270 Q HN 0.934 nan 8.270 nan 0.000 0.449 271 H N 2.884 121.882 119.070 -0.120 0.000 3.038 271 H HA 0.125 4.682 4.556 0.001 0.000 0.362 271 H C 0.648 175.938 175.328 -0.064 0.000 1.167 271 H CA -0.322 55.654 56.048 -0.121 0.000 1.197 271 H CB 1.695 31.363 29.762 -0.156 0.000 1.840 271 H HN 1.005 nan 8.280 nan 0.000 0.540 272 C N 2.203 121.190 119.300 -0.522 0.000 2.419 272 C HA -0.091 4.370 4.460 0.001 0.000 0.281 272 C C 2.498 177.420 174.990 -0.112 0.000 1.336 272 C CA 0.832 59.686 59.018 -0.273 0.000 1.770 272 C CB -1.482 26.088 27.740 -0.282 0.000 1.929 272 C HN 0.680 nan 8.230 nan 0.000 0.509 273 S N 1.085 116.789 115.700 0.008 0.000 2.507 273 S HA 0.069 4.540 4.470 0.001 0.000 0.235 273 S C 1.492 176.169 174.600 0.128 0.000 0.988 273 S CA 1.100 59.400 58.200 0.167 0.000 0.944 273 S CB -0.788 62.625 63.200 0.354 0.000 0.762 273 S HN 0.750 nan 8.310 nan 0.000 0.526 274 L N 0.808 122.097 121.223 0.111 0.000 2.529 274 L HA 0.325 4.665 4.340 0.001 0.000 0.223 274 L C 1.895 178.782 176.870 0.029 0.000 1.113 274 L CA 0.225 55.104 54.840 0.065 0.000 0.861 274 L CB -1.064 41.030 42.059 0.059 0.000 1.012 274 L HN 0.588 nan 8.230 nan 0.000 0.461 275 G N 0.939 109.747 108.800 0.014 0.000 2.574 275 G HA2 -0.376 3.585 3.960 0.001 0.000 0.286 275 G HA3 -0.376 3.585 3.960 0.001 0.000 0.286 275 G C 0.331 175.227 174.900 -0.006 0.000 1.212 275 G CA 0.463 45.563 45.100 -0.000 0.000 0.979 275 G HN 0.240 nan 8.290 nan 0.000 0.557 276 D N 1.335 121.732 120.400 -0.004 0.000 2.347 276 D HA 0.086 4.727 4.640 0.001 0.000 0.215 276 D C 1.552 177.849 176.300 -0.006 0.000 0.976 276 D CA 0.491 54.486 54.000 -0.008 0.000 0.884 276 D CB 0.045 40.841 40.800 -0.006 0.000 0.915 276 D HN 0.327 nan 8.370 nan 0.000 0.526 277 R N 0.730 121.229 120.500 -0.001 0.000 2.308 277 R HA 0.356 4.697 4.340 0.001 0.000 0.305 277 R C 0.042 176.339 176.300 -0.004 0.000 1.053 277 R CA -0.182 55.917 56.100 -0.001 0.000 0.957 277 R CB 1.366 31.669 30.300 0.005 0.000 1.022 277 R HN -0.054 nan 8.270 nan 0.000 0.461 278 S N 2.179 117.872 115.700 -0.012 0.000 2.669 278 S HA 0.259 4.729 4.470 0.001 0.000 0.270 278 S C -0.387 174.200 174.600 -0.021 0.000 1.225 278 S CA -0.755 57.431 58.200 -0.023 0.000 0.991 278 S CB 0.948 64.127 63.200 -0.034 0.000 0.987 278 S HN 0.352 nan 8.310 nan 0.000 0.552 279 L N 2.360 123.562 121.223 -0.035 0.000 2.265 279 L HA 0.622 4.962 4.340 0.001 0.000 0.288 279 L C -1.084 175.754 176.870 -0.053 0.000 1.058 279 L CA -0.357 54.461 54.840 -0.036 0.000 0.809 279 L CB 0.591 42.621 42.059 -0.049 0.000 1.179 279 L HN 0.562 nan 8.230 nan 0.000 0.429 280 L N 6.475 127.678 121.223 -0.034 0.000 2.349 280 L HA 0.666 5.006 4.340 0.001 0.000 0.278 280 L C -1.302 175.557 176.870 -0.019 0.000 0.996 280 L CA -0.225 54.591 54.840 -0.039 0.000 0.825 280 L CB 1.844 43.891 42.059 -0.020 0.000 1.243 280 L HN 0.380 nan 8.230 nan 0.000 0.412 281 V N 6.729 126.619 119.914 -0.040 0.000 2.357 281 V HA 0.474 4.595 4.120 0.001 0.000 0.281 281 V C -2.220 173.883 176.094 0.015 0.000 1.015 281 V CA -1.433 60.866 62.300 -0.003 0.000 0.827 281 V CB 1.255 33.070 31.823 -0.013 0.000 1.018 281 V HN 0.663 nan 8.190 nan 0.000 0.432 282 P HA 0.071 nan 4.420 nan 0.000 0.272 282 P C -0.874 176.450 177.300 0.040 0.000 1.223 282 P CA -0.240 62.831 63.100 -0.048 0.000 0.784 282 P CB 0.534 32.048 31.700 -0.310 0.000 0.923 283 W N 4.415 125.694 121.300 -0.035 0.000 2.358 283 W HA 0.260 4.921 4.660 0.001 0.000 0.307 283 W C -0.895 175.626 176.519 0.002 0.000 1.203 283 W CA -0.045 57.330 57.345 0.050 0.000 1.279 283 W CB -0.409 29.152 29.460 0.167 0.000 1.264 283 W HN 0.464 nan 8.180 nan 0.000 0.474 284 H N 4.385 123.475 119.070 0.033 0.000 2.457 284 H HA 0.302 4.859 4.556 0.001 0.000 0.335 284 H C -0.006 175.217 175.328 -0.175 0.000 1.115 284 H CA -0.694 55.300 56.048 -0.091 0.000 1.219 284 H CB 1.196 30.979 29.762 0.034 0.000 1.471 284 H HN 0.356 nan 8.280 nan 0.000 0.491 285 H N 0.000 118.868 119.070 -0.336 0.000 2.539 285 H HA 0.000 4.557 4.556 0.001 0.000 0.296 285 H CA 0.000 55.928 56.048 -0.200 0.000 1.023 285 H CB 0.000 29.610 29.762 -0.253 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496