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 3if9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE SAHRECEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDACYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPAIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.184 0.000 1.140 1 M CA 0.000 55.428 55.300 0.213 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 K N 1.693 122.218 120.400 0.210 0.000 2.132 2 K HA 0.532 4.852 4.320 -0.000 0.000 0.241 2 K C 0.769 177.377 176.600 0.013 0.000 1.000 2 K CA -0.577 55.713 56.287 0.005 0.000 0.911 2 K CB 1.092 33.460 32.500 -0.221 0.000 1.093 2 K HN 0.581 nan 8.250 nan 0.000 0.460 3 R N 0.080 120.596 120.500 0.027 0.000 2.073 3 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 3 R C 0.633 177.081 176.300 0.248 0.000 1.120 3 R CA 1.136 57.333 56.100 0.162 0.000 0.967 3 R CB 0.071 30.470 30.300 0.164 0.000 0.862 3 R HN 0.518 nan 8.270 nan 0.000 0.436 4 H N -1.238 117.806 119.070 -0.043 0.000 2.690 4 H HA 0.327 4.883 4.556 -0.000 0.000 0.368 4 H C -1.423 173.750 175.328 -0.258 0.000 1.150 4 H CA -0.586 55.471 56.048 0.016 0.000 1.174 4 H CB 1.465 31.244 29.762 0.028 0.000 1.684 4 H HN -0.150 nan 8.280 nan 0.000 0.538 5 Y N 1.057 121.239 120.300 -0.197 0.000 2.581 5 Y HA 0.123 4.673 4.550 -0.000 0.000 0.345 5 Y C 1.307 177.114 175.900 -0.155 0.000 1.036 5 Y CA -0.717 57.365 58.100 -0.029 0.000 1.042 5 Y CB 1.799 40.287 38.460 0.048 0.000 1.289 5 Y HN 0.616 nan 8.280 nan 0.000 0.471 6 E N 1.187 121.524 120.200 0.229 0.000 2.152 6 E HA 0.170 4.520 4.350 -0.000 0.000 0.192 6 E C -0.160 176.565 176.600 0.207 0.000 0.983 6 E CA 0.863 57.395 56.400 0.220 0.000 0.818 6 E CB 0.298 30.130 29.700 0.220 0.000 0.758 6 E HN 0.486 nan 8.360 nan 0.000 0.467 7 A N 0.407 123.329 122.820 0.170 0.000 2.549 7 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 7 A C -1.259 176.365 177.584 0.067 0.000 1.061 7 A CA -0.577 51.535 52.037 0.125 0.000 0.690 7 A CB 2.010 21.053 19.000 0.073 0.000 1.287 7 A HN -0.030 nan 8.150 nan 0.000 0.402 8 V N 1.866 121.807 119.914 0.045 0.000 2.577 8 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 8 V C -0.684 175.406 176.094 -0.007 0.000 1.042 8 V CA -0.515 61.806 62.300 0.035 0.000 0.872 8 V CB 1.829 33.719 31.823 0.112 0.000 0.998 8 V HN 0.743 nan 8.190 nan 0.000 0.423 9 V N 6.437 126.340 119.914 -0.018 0.000 2.370 9 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 9 V C -0.045 176.044 176.094 -0.010 0.000 1.029 9 V CA -0.383 61.890 62.300 -0.045 0.000 0.870 9 V CB 1.617 33.404 31.823 -0.061 0.000 0.984 9 V HN 0.670 nan 8.190 nan 0.000 0.451 10 I N 4.905 125.423 120.570 -0.086 0.000 2.291 10 I HA 0.693 4.863 4.170 -0.000 0.000 0.290 10 I C 0.712 176.799 176.117 -0.050 0.000 1.050 10 I CA 0.092 61.333 61.300 -0.100 0.000 1.245 10 I CB 1.033 38.800 38.000 -0.389 0.000 1.405 10 I HN 0.880 nan 8.210 nan 0.000 0.478 11 G N 3.620 112.434 108.800 0.024 0.000 3.055 11 G HA2 0.063 4.023 3.960 -0.000 0.000 0.685 11 G HA3 0.063 4.023 3.960 -0.000 0.000 0.685 11 G C -0.132 174.780 174.900 0.020 0.000 1.212 11 G CA -0.511 44.617 45.100 0.047 0.000 0.822 11 G HN 0.898 nan 8.290 nan 0.000 0.610 12 G N 0.593 109.402 108.800 0.014 0.000 4.433 12 G HA2 0.687 4.647 3.960 -0.000 0.000 0.304 12 G HA3 0.687 4.647 3.960 -0.000 0.000 0.304 12 G C 0.857 175.755 174.900 -0.004 0.000 1.254 12 G CA 0.955 46.044 45.100 -0.017 0.000 0.999 12 G HN 1.283 nan 8.290 nan 0.000 0.576 13 G N -0.199 108.618 108.800 0.029 0.000 2.508 13 G HA2 0.306 4.266 3.960 -0.000 0.000 0.278 13 G HA3 0.306 4.266 3.960 -0.000 0.000 0.278 13 G C 1.090 175.988 174.900 -0.003 0.000 1.389 13 G CA -0.603 44.521 45.100 0.040 0.000 1.050 13 G HN 0.176 nan 8.290 nan 0.000 0.522 14 I N -0.408 120.161 120.570 -0.001 0.000 2.286 14 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 14 I C 2.328 178.385 176.117 -0.099 0.000 1.115 14 I CA 0.766 62.050 61.300 -0.026 0.000 1.392 14 I CB -0.006 38.002 38.000 0.013 0.000 1.065 14 I HN 0.244 nan 8.210 nan 0.000 0.418 15 I N 0.975 121.492 120.570 -0.088 0.000 2.113 15 I HA -0.212 3.958 4.170 -0.000 0.000 0.238 15 I C 2.763 178.827 176.117 -0.089 0.000 1.070 15 I CA 1.823 63.057 61.300 -0.109 0.000 1.332 15 I CB -2.333 35.631 38.000 -0.059 0.000 1.044 15 I HN 0.281 nan 8.210 nan 0.000 0.402 16 G N 0.631 109.403 108.800 -0.047 0.000 2.476 16 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 16 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 16 G C 1.820 176.659 174.900 -0.103 0.000 1.164 16 G CA 1.263 46.330 45.100 -0.055 0.000 0.768 16 G HN 0.420 nan 8.290 nan 0.000 0.560 17 S N 1.166 116.789 115.700 -0.129 0.000 2.359 17 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 17 S C 2.797 177.188 174.600 -0.350 0.000 1.035 17 S CA 1.410 59.509 58.200 -0.167 0.000 1.018 17 S CB -0.507 62.627 63.200 -0.110 0.000 0.876 17 S HN 0.644 nan 8.310 nan 0.000 0.448 18 A N 1.546 124.000 122.820 -0.611 0.000 1.877 18 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 18 A C 2.100 179.574 177.584 -0.184 0.000 1.186 18 A CA 1.388 52.871 52.037 -0.923 0.000 0.620 18 A CB -0.816 17.750 19.000 -0.723 0.000 0.822 18 A HN 0.480 nan 8.150 nan 0.000 0.443 19 I N -0.127 120.398 120.570 -0.075 0.000 2.163 19 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 19 I C 2.976 179.091 176.117 -0.003 0.000 1.085 19 I CA 1.238 62.550 61.300 0.020 0.000 1.347 19 I CB -0.410 37.583 38.000 -0.012 0.000 1.044 19 I HN 0.369 nan 8.210 nan 0.000 0.408 20 A N 0.150 122.936 122.820 -0.056 0.000 1.877 20 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 20 A C 2.317 179.879 177.584 -0.037 0.000 1.186 20 A CA 1.685 53.687 52.037 -0.058 0.000 0.620 20 A CB -1.072 17.880 19.000 -0.081 0.000 0.822 20 A HN 0.530 nan 8.150 nan 0.000 0.443 21 Y N -0.600 119.590 120.300 -0.184 0.000 2.097 21 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 21 Y C 2.133 177.906 175.900 -0.211 0.000 1.152 21 Y CA 1.917 59.888 58.100 -0.214 0.000 1.136 21 Y CB -0.783 37.530 38.460 -0.246 0.000 0.975 21 Y HN 0.401 nan 8.280 nan 0.000 0.498 22 Y N -0.448 119.734 120.300 -0.198 0.000 2.352 22 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 22 Y C 2.312 178.084 175.900 -0.213 0.000 1.136 22 Y CA 1.085 59.020 58.100 -0.276 0.000 1.227 22 Y CB -0.238 38.156 38.460 -0.110 0.000 0.991 22 Y HN 0.141 nan 8.280 nan 0.000 0.545 23 L N -1.101 120.105 121.223 -0.028 0.000 2.095 23 L HA -0.126 4.214 4.340 -0.000 0.000 0.204 23 L C 2.623 179.450 176.870 -0.072 0.000 1.080 23 L CA 0.925 55.741 54.840 -0.041 0.000 0.759 23 L CB -0.599 41.441 42.059 -0.031 0.000 0.914 23 L HN 0.169 nan 8.230 nan 0.000 0.439 24 A N -0.351 122.403 122.820 -0.110 0.000 2.015 24 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 24 A C 2.330 179.830 177.584 -0.140 0.000 1.163 24 A CA 1.414 53.392 52.037 -0.099 0.000 0.646 24 A CB -0.319 18.633 19.000 -0.081 0.000 0.806 24 A HN 0.266 nan 8.150 nan 0.000 0.448 25 K N -0.088 120.156 120.400 -0.259 0.000 2.097 25 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 25 K C 1.123 177.657 176.600 -0.111 0.000 1.050 25 K CA 1.253 57.392 56.287 -0.247 0.000 0.938 25 K CB -0.012 32.243 32.500 -0.408 0.000 0.718 25 K HN 0.423 nan 8.250 nan 0.000 0.442 26 E N 0.599 120.751 120.200 -0.080 0.000 2.512 26 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 26 E C -0.012 176.575 176.600 -0.021 0.000 1.083 26 E CA 0.172 56.551 56.400 -0.035 0.000 0.873 26 E CB -0.171 29.516 29.700 -0.022 0.000 0.897 26 E HN 0.281 nan 8.360 nan 0.000 0.514 27 N N 1.398 120.080 118.700 -0.029 0.000 2.714 27 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 27 N C -0.797 174.722 175.510 0.015 0.000 1.117 27 N CA 0.583 53.629 53.050 -0.007 0.000 0.719 27 N CB -0.577 37.910 38.487 -0.000 0.000 1.081 27 N HN 0.009 nan 8.380 nan 0.000 0.557 28 K N 1.044 121.452 120.400 0.013 0.000 2.322 28 K HA 0.038 4.358 4.320 -0.000 0.000 0.283 28 K C 0.300 176.940 176.600 0.066 0.000 1.042 28 K CA -0.351 55.962 56.287 0.042 0.000 0.958 28 K CB 0.388 32.904 32.500 0.028 0.000 0.984 28 K HN 0.330 nan 8.250 nan 0.000 0.473 29 N N 2.841 121.609 118.700 0.114 0.000 2.406 29 N HA -0.013 4.727 4.740 -0.000 0.000 0.274 29 N C -1.086 174.560 175.510 0.228 0.000 1.249 29 N CA 0.380 53.535 53.050 0.175 0.000 0.951 29 N CB 0.436 39.040 38.487 0.195 0.000 1.241 29 N HN 0.276 nan 8.380 nan 0.000 0.485 30 T N 1.904 116.537 114.554 0.132 0.000 2.885 30 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 30 T C -0.613 173.961 174.700 -0.209 0.000 1.019 30 T CA -0.594 61.505 62.100 -0.001 0.000 1.010 30 T CB 1.749 70.594 68.868 -0.038 0.000 1.022 30 T HN 0.587 nan 8.240 nan 0.000 0.466 31 A N 2.443 125.013 122.820 -0.417 0.000 2.449 31 A HA 0.859 5.178 4.320 -0.000 0.000 0.302 31 A C -1.410 175.917 177.584 -0.428 0.000 1.048 31 A CA -0.724 50.929 52.037 -0.639 0.000 0.708 31 A CB 1.285 19.508 19.000 -1.296 0.000 1.274 31 A HN 0.843 nan 8.150 nan 0.000 0.410 32 L N 1.583 122.531 121.223 -0.458 0.000 2.362 32 L HA 0.835 5.175 4.340 -0.000 0.000 0.275 32 L C -1.843 174.773 176.870 -0.424 0.000 0.998 32 L CA -0.630 54.024 54.840 -0.310 0.000 0.820 32 L CB 1.310 43.250 42.059 -0.198 0.000 1.270 32 L HN 0.663 nan 8.230 nan 0.000 0.415 33 F N 2.994 122.944 119.950 0.000 0.000 2.458 33 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 33 F C -0.046 175.751 175.800 -0.005 0.000 1.114 33 F CA -0.508 57.512 58.000 0.033 0.000 0.987 33 F CB 1.823 40.822 39.000 -0.002 0.000 1.130 33 F HN 0.400 nan 8.300 nan 0.000 0.458 34 E N 0.806 121.091 120.200 0.141 0.000 2.292 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 34 E C -0.359 176.254 176.600 0.022 0.000 0.881 34 E CA -0.491 55.935 56.400 0.043 0.000 0.754 34 E CB 1.879 31.559 29.700 -0.034 0.000 1.201 34 E HN 0.402 nan 8.360 nan 0.000 0.425 35 S N 2.180 117.878 115.700 -0.004 0.000 2.348 35 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 35 S C 1.052 175.630 174.600 -0.037 0.000 1.033 35 S CA 1.367 59.554 58.200 -0.022 0.000 1.010 35 S CB -0.274 62.874 63.200 -0.086 0.000 0.891 35 S HN 0.659 nan 8.310 nan 0.000 0.442 36 G N 0.668 109.418 108.800 -0.084 0.000 3.434 36 G HA2 0.449 4.409 3.960 -0.000 0.000 0.192 36 G HA3 0.449 4.409 3.960 -0.000 0.000 0.192 36 G C -0.002 174.762 174.900 -0.226 0.000 1.704 36 G CA 0.296 45.346 45.100 -0.084 0.000 0.936 36 G HN 0.503 nan 8.290 nan 0.000 0.623 37 T N -1.398 113.075 114.554 -0.136 0.000 2.952 37 T HA 0.596 4.946 4.350 -0.000 0.000 0.286 37 T C 0.279 174.941 174.700 -0.063 0.000 1.024 37 T CA -0.775 61.243 62.100 -0.137 0.000 1.029 37 T CB 1.494 70.342 68.868 -0.033 0.000 1.094 37 T HN 0.138 nan 8.240 nan 0.000 0.515 38 M N 1.760 121.326 119.600 -0.057 0.000 2.260 38 M HA 0.259 4.739 4.480 -0.000 0.000 0.348 38 M C 1.692 178.014 176.300 0.037 0.000 1.342 38 M CA 1.008 56.283 55.300 -0.042 0.000 1.040 38 M CB -0.787 31.760 32.600 -0.089 0.000 1.810 38 M HN 1.337 nan 8.290 nan 0.000 0.453 39 G N 2.719 111.540 108.800 0.035 0.000 2.166 39 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 39 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 39 G C 0.855 175.849 174.900 0.156 0.000 0.986 39 G CA 0.540 45.706 45.100 0.110 0.000 0.683 39 G HN 1.074 nan 8.290 nan 0.000 0.527 40 G N -1.049 107.803 108.800 0.088 0.000 2.848 40 G HA2 0.314 4.274 3.960 -0.000 0.000 0.208 40 G HA3 0.314 4.274 3.960 -0.000 0.000 0.208 40 G C 1.384 176.311 174.900 0.044 0.000 1.152 40 G CA 1.153 46.274 45.100 0.035 0.000 0.789 40 G HN 0.487 nan 8.290 nan 0.000 0.531 41 R N -0.757 119.802 120.500 0.098 0.000 2.618 41 R HA 0.285 4.625 4.340 -0.000 0.000 0.108 41 R C 2.164 178.577 176.300 0.188 0.000 1.220 41 R CA 0.219 56.427 56.100 0.181 0.000 1.020 41 R CB -1.162 29.314 30.300 0.294 0.000 0.950 41 R HN 0.009 nan 8.270 nan 0.000 0.397 42 T N 1.911 116.611 114.554 0.244 0.000 2.803 42 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 42 T C 1.708 176.485 174.700 0.128 0.000 1.052 42 T CA 2.068 64.273 62.100 0.175 0.000 1.136 42 T CB -0.356 68.599 68.868 0.145 0.000 0.864 42 T HN 0.418 nan 8.240 nan 0.000 0.467 43 T N 1.717 116.342 114.554 0.118 0.000 2.737 43 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 43 T C 2.317 177.060 174.700 0.073 0.000 1.040 43 T CA 1.448 63.600 62.100 0.087 0.000 1.142 43 T CB -0.384 68.531 68.868 0.078 0.000 0.861 43 T HN 0.318 nan 8.240 nan 0.000 0.456 44 S N 0.514 116.248 115.700 0.057 0.000 2.428 44 S HA 0.149 4.619 4.470 -0.000 0.000 0.230 44 S C 2.353 176.899 174.600 -0.090 0.000 1.014 44 S CA 0.658 58.828 58.200 -0.049 0.000 0.957 44 S CB -0.228 62.891 63.200 -0.135 0.000 0.784 44 S HN 0.578 nan 8.310 nan 0.000 0.499 45 A N 0.977 123.841 122.820 0.074 0.000 2.119 45 A HA 0.528 4.848 4.320 -0.000 0.000 0.216 45 A C 1.083 178.897 177.584 0.383 0.000 1.152 45 A CA 0.536 52.753 52.037 0.301 0.000 0.708 45 A CB -0.406 18.809 19.000 0.359 0.000 0.805 45 A HN 0.462 nan 8.150 nan 0.000 0.460 46 A N -0.852 122.078 122.820 0.184 0.000 2.371 46 A HA 0.575 4.895 4.320 -0.000 0.000 0.257 46 A C 1.464 179.133 177.584 0.142 0.000 1.089 46 A CA 0.243 52.367 52.037 0.146 0.000 0.794 46 A CB 0.272 19.314 19.000 0.071 0.000 1.029 46 A HN 0.984 nan 8.150 nan 0.000 0.488 47 A N 1.392 124.266 122.820 0.090 0.000 1.929 47 A HA 0.376 4.696 4.320 -0.000 0.000 0.216 47 A C 1.880 179.432 177.584 -0.053 0.000 1.176 47 A CA 1.657 53.704 52.037 0.017 0.000 0.628 47 A CB -0.863 18.009 19.000 -0.214 0.000 0.816 47 A HN 2.663 nan 8.150 nan 0.000 0.444 48 G N -2.080 106.681 108.800 -0.066 0.000 2.131 48 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 48 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 48 G C 0.148 175.008 174.900 -0.066 0.000 0.990 48 G CA 0.194 45.267 45.100 -0.046 0.000 0.671 48 G HN 0.400 nan 8.290 nan 0.000 0.521 49 M N 0.615 120.140 119.600 -0.125 0.000 2.246 49 M HA 0.310 4.790 4.480 -0.000 0.000 0.350 49 M C 0.936 177.162 176.300 -0.124 0.000 1.406 49 M CA 0.545 55.780 55.300 -0.108 0.000 1.089 49 M CB 0.422 32.924 32.600 -0.164 0.000 1.782 49 M HN 0.100 nan 8.290 nan 0.000 0.457 50 L N 3.815 124.951 121.223 -0.146 0.000 2.598 50 L HA 0.209 4.549 4.340 -0.000 0.000 0.241 50 L C 0.143 176.939 176.870 -0.123 0.000 1.244 50 L CA -0.456 54.274 54.840 -0.184 0.000 1.198 50 L CB -0.727 41.139 42.059 -0.322 0.000 1.448 50 L HN 0.672 nan 8.230 nan 0.000 0.406 51 S N -0.778 114.864 115.700 -0.097 0.000 2.466 51 S HA 0.496 4.966 4.470 -0.000 0.000 0.313 51 S C 0.936 175.506 174.600 -0.051 0.000 1.078 51 S CA -0.374 57.790 58.200 -0.061 0.000 1.115 51 S CB 1.791 64.934 63.200 -0.095 0.000 1.006 51 S HN 0.446 nan 8.310 nan 0.000 0.487 52 A N 1.917 124.702 122.820 -0.058 0.000 2.123 52 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 52 A C 0.815 178.307 177.584 -0.154 0.000 1.152 52 A CA 0.506 52.401 52.037 -0.236 0.000 0.728 52 A CB -0.607 18.092 19.000 -0.501 0.000 0.814 52 A HN 0.900 nan 8.150 nan 0.000 0.464 53 H N 0.368 119.462 119.070 0.040 0.000 2.655 53 H HA 0.377 4.933 4.556 -0.000 0.000 0.309 53 H C -0.183 175.192 175.328 0.079 0.000 1.180 53 H CA 0.128 56.269 56.048 0.155 0.000 1.087 53 H CB -0.146 29.676 29.762 0.100 0.000 1.494 53 H HN 0.331 nan 8.280 nan 0.000 0.515 54 R N 0.132 120.725 120.500 0.155 0.000 2.651 54 R HA 0.177 4.517 4.340 -0.000 0.000 0.278 54 R C -0.558 175.867 176.300 0.209 0.000 1.010 54 R CA -0.770 55.405 56.100 0.126 0.000 0.896 54 R CB 2.034 32.359 30.300 0.042 0.000 1.211 54 R HN 0.285 nan 8.270 nan 0.000 0.456 55 E N 2.340 122.667 120.200 0.211 0.000 2.110 55 E HA 0.063 4.413 4.350 -0.000 0.000 0.300 55 E C -0.096 176.595 176.600 0.152 0.000 1.278 55 E CA -0.271 56.237 56.400 0.180 0.000 1.365 55 E CB -0.307 29.502 29.700 0.182 0.000 1.283 55 E HN 0.798 nan 8.360 nan 0.000 0.490 56 C N 0.838 120.227 119.300 0.148 0.000 3.860 56 C HA -0.210 4.250 4.460 -0.000 0.000 0.292 56 C C 0.744 175.789 174.990 0.092 0.000 1.445 56 C CA 0.061 59.158 59.018 0.130 0.000 2.040 56 C CB -2.529 25.285 27.740 0.122 0.000 1.314 56 C HN 0.649 nan 8.230 nan 0.000 0.678 57 E N 0.695 120.967 120.200 0.119 0.000 2.569 57 E HA 0.132 4.482 4.350 -0.000 0.000 0.258 57 E C 0.891 177.502 176.600 0.017 0.000 1.390 57 E CA -0.031 56.430 56.400 0.101 0.000 1.049 57 E CB 0.297 30.113 29.700 0.194 0.000 1.009 57 E HN 0.586 nan 8.360 nan 0.000 0.580 58 E N 0.836 121.051 120.200 0.024 0.000 2.404 58 E HA 0.031 4.381 4.350 -0.000 0.000 0.261 58 E C -0.429 176.133 176.600 -0.063 0.000 1.074 58 E CA 0.215 56.603 56.400 -0.021 0.000 0.917 58 E CB 0.480 30.183 29.700 0.006 0.000 0.965 58 E HN 0.195 nan 8.360 nan 0.000 0.433 59 R N 2.672 123.091 120.500 -0.136 0.000 2.419 59 R HA 0.111 4.451 4.340 -0.000 0.000 0.305 59 R C -0.183 176.127 176.300 0.016 0.000 1.242 59 R CA -0.063 55.921 56.100 -0.194 0.000 1.105 59 R CB -0.016 30.109 30.300 -0.292 0.000 1.116 59 R HN 0.408 nan 8.270 nan 0.000 0.523 60 D N 0.533 121.021 120.400 0.147 0.000 2.758 60 D HA 0.266 4.906 4.640 -0.000 0.000 0.262 60 D C 0.586 177.060 176.300 0.290 0.000 1.113 60 D CA -0.687 53.423 54.000 0.185 0.000 1.114 60 D CB 0.195 41.092 40.800 0.160 0.000 1.363 60 D HN 0.107 nan 8.370 nan 0.000 0.617 61 A N -0.628 122.348 122.820 0.260 0.000 1.972 61 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 61 A C 1.899 179.730 177.584 0.411 0.000 1.169 61 A CA 1.111 53.354 52.037 0.344 0.000 0.635 61 A CB -1.081 18.055 19.000 0.228 0.000 0.810 61 A HN 0.457 nan 8.150 nan 0.000 0.446 62 F N -0.547 119.517 119.950 0.191 0.000 2.102 62 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 62 F C 1.884 177.882 175.800 0.329 0.000 1.105 62 F CA 1.600 59.761 58.000 0.269 0.000 1.239 62 F CB -0.584 38.537 39.000 0.201 0.000 0.991 62 F HN 0.318 nan 8.300 nan 0.000 0.474 63 F N 1.168 121.213 119.950 0.159 0.000 2.134 63 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 63 F C 2.232 178.057 175.800 0.041 0.000 1.097 63 F CA 2.051 60.064 58.000 0.023 0.000 1.264 63 F CB -0.587 38.449 39.000 0.059 0.000 1.001 63 F HN -0.078 nan 8.300 nan 0.000 0.479 64 D N 0.026 120.609 120.400 0.305 0.000 2.117 64 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 64 D C 2.112 178.512 176.300 0.167 0.000 0.987 64 D CA 1.381 55.563 54.000 0.303 0.000 0.829 64 D CB -0.875 40.267 40.800 0.570 0.000 0.961 64 D HN 0.331 nan 8.370 nan 0.000 0.460 65 F N 1.794 121.650 119.950 -0.158 0.000 2.161 65 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 65 F C 2.223 177.760 175.800 -0.439 0.000 1.089 65 F CA 1.266 58.859 58.000 -0.679 0.000 1.282 65 F CB -0.344 38.279 39.000 -0.629 0.000 1.010 65 F HN -0.069 nan 8.300 nan 0.000 0.485 66 A N 0.155 122.734 122.820 -0.401 0.000 1.858 66 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 66 A C 2.214 179.518 177.584 -0.466 0.000 1.190 66 A CA 1.845 53.578 52.037 -0.507 0.000 0.617 66 A CB -0.740 17.937 19.000 -0.540 0.000 0.827 66 A HN 0.335 nan 8.150 nan 0.000 0.443 67 M N -0.805 118.493 119.600 -0.504 0.000 2.149 67 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 67 M C 1.985 178.172 176.300 -0.188 0.000 1.064 67 M CA 2.119 57.194 55.300 -0.376 0.000 1.102 67 M CB -1.555 30.819 32.600 -0.377 0.000 1.369 67 M HN 0.794 nan 8.290 nan 0.000 0.408 68 H N -0.674 118.234 119.070 -0.271 0.000 2.363 68 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 68 H C 2.258 177.408 175.328 -0.297 0.000 1.074 68 H CA 2.210 58.130 56.048 -0.213 0.000 1.354 68 H CB -0.083 29.546 29.762 -0.221 0.000 1.397 68 H HN 0.245 nan 8.280 nan 0.000 0.516 69 S N -0.673 114.642 115.700 -0.641 0.000 2.382 69 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 69 S C 2.144 176.572 174.600 -0.288 0.000 1.027 69 S CA 1.410 59.239 58.200 -0.619 0.000 0.991 69 S CB -0.298 62.526 63.200 -0.627 0.000 0.823 69 S HN 0.664 nan 8.310 nan 0.000 0.469 70 Q N 0.216 119.897 119.800 -0.198 0.000 2.084 70 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 70 Q C 2.390 178.368 176.000 -0.037 0.000 0.978 70 Q CA 1.282 57.053 55.803 -0.053 0.000 0.844 70 Q CB -0.076 28.593 28.738 -0.114 0.000 0.898 70 Q HN 0.444 nan 8.270 nan 0.000 0.426 71 R N -0.133 120.301 120.500 -0.110 0.000 2.081 71 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 71 R C 2.304 178.546 176.300 -0.098 0.000 1.131 71 R CA 1.210 57.264 56.100 -0.077 0.000 0.960 71 R CB -0.206 30.065 30.300 -0.048 0.000 0.856 71 R HN 0.308 nan 8.270 nan 0.000 0.436 72 L N -0.652 120.436 121.223 -0.226 0.000 2.353 72 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 72 L C 1.577 178.346 176.870 -0.168 0.000 1.133 72 L CA 1.026 55.729 54.840 -0.229 0.000 0.798 72 L CB -0.260 41.569 42.059 -0.384 0.000 0.922 72 L HN 0.300 nan 8.230 nan 0.000 0.445 73 Y N -0.244 119.984 120.300 -0.119 0.000 2.516 73 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 73 Y C 2.575 178.428 175.900 -0.079 0.000 1.131 73 Y CA 0.821 58.866 58.100 -0.092 0.000 1.281 73 Y CB 0.040 38.439 38.460 -0.101 0.000 1.013 73 Y HN 0.075 nan 8.280 nan 0.000 0.554 74 K N -0.151 120.287 120.400 0.063 0.000 2.074 74 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 74 K C 1.661 178.268 176.600 0.011 0.000 1.048 74 K CA 1.536 57.838 56.287 0.026 0.000 0.926 74 K CB -0.439 32.065 32.500 0.007 0.000 0.713 74 K HN 0.354 nan 8.250 nan 0.000 0.444 75 G N 0.308 109.110 108.800 0.003 0.000 3.575 75 G HA2 0.078 4.038 3.960 -0.000 0.000 0.273 75 G HA3 0.078 4.038 3.960 -0.000 0.000 0.273 75 G C 0.967 175.856 174.900 -0.019 0.000 1.053 75 G CA -0.450 44.647 45.100 -0.005 0.000 0.803 75 G HN 0.130 nan 8.290 nan 0.000 0.528 76 L N 0.474 121.680 121.223 -0.028 0.000 2.027 76 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 76 L C 2.791 179.587 176.870 -0.122 0.000 1.074 76 L CA 1.825 56.607 54.840 -0.097 0.000 0.745 76 L CB -0.515 41.444 42.059 -0.166 0.000 0.898 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 G N -0.524 108.240 108.800 -0.060 0.000 2.491 77 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 77 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 77 G C 1.413 176.290 174.900 -0.038 0.000 1.180 77 G CA 1.016 46.080 45.100 -0.061 0.000 0.774 77 G HN 0.489 nan 8.290 nan 0.000 0.562 78 E N 0.164 120.343 120.200 -0.035 0.000 2.051 78 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 78 E C 2.284 178.895 176.600 0.018 0.000 0.991 78 E CA 1.255 57.654 56.400 -0.003 0.000 0.799 78 E CB -0.218 29.470 29.700 -0.019 0.000 0.748 78 E HN 0.633 nan 8.360 nan 0.000 0.449 79 E N 0.223 120.411 120.200 -0.020 0.000 2.049 79 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 79 E C 2.150 178.703 176.600 -0.079 0.000 1.007 79 E CA 1.460 57.845 56.400 -0.025 0.000 0.809 79 E CB -0.080 29.612 29.700 -0.013 0.000 0.749 79 E HN 0.331 nan 8.360 nan 0.000 0.450 80 L N -0.349 120.767 121.223 -0.178 0.000 2.240 80 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 80 L C 2.408 179.181 176.870 -0.160 0.000 1.106 80 L CA 0.595 55.259 54.840 -0.294 0.000 0.793 80 L CB -0.388 41.374 42.059 -0.495 0.000 0.927 80 L HN 0.243 nan 8.230 nan 0.000 0.446 81 Y N 1.124 121.323 120.300 -0.170 0.000 2.224 81 Y HA -0.255 4.295 4.550 -0.000 0.000 0.289 81 Y C 2.523 178.367 175.900 -0.093 0.000 1.146 81 Y CA 1.238 59.265 58.100 -0.123 0.000 1.182 81 Y CB -0.133 38.265 38.460 -0.103 0.000 0.983 81 Y HN 0.107 nan 8.280 nan 0.000 0.524 82 A N -0.301 122.517 122.820 -0.003 0.000 1.972 82 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 82 A C 2.086 179.595 177.584 -0.125 0.000 1.169 82 A CA 1.941 53.948 52.037 -0.050 0.000 0.635 82 A CB -0.858 18.150 19.000 0.014 0.000 0.810 82 A HN 0.554 nan 8.150 nan 0.000 0.446 83 L N -0.871 120.273 121.223 -0.131 0.000 2.408 83 L HA 0.028 4.368 4.340 -0.000 0.000 0.215 83 L C 2.467 179.242 176.870 -0.159 0.000 1.081 83 L CA 1.103 55.876 54.840 -0.113 0.000 0.840 83 L CB 0.209 42.236 42.059 -0.054 0.000 1.002 83 L HN 0.512 nan 8.230 nan 0.000 0.468 84 S N -1.907 113.657 115.700 -0.227 0.000 2.524 84 S HA 0.235 4.705 4.470 -0.000 0.000 0.222 84 S C 1.600 176.037 174.600 -0.272 0.000 1.040 84 S CA 0.453 58.524 58.200 -0.215 0.000 0.915 84 S CB 0.870 63.950 63.200 -0.199 0.000 0.831 84 S HN 0.354 nan 8.310 nan 0.000 0.492 85 G N 0.916 109.428 108.800 -0.480 0.000 2.189 85 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 85 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 85 G C 0.046 174.716 174.900 -0.383 0.000 0.975 85 G CA 0.337 45.063 45.100 -0.622 0.000 0.644 85 G HN 0.842 nan 8.290 nan 0.000 0.537 86 V N 1.179 120.968 119.914 -0.207 0.000 2.370 86 V HA 0.502 4.622 4.120 -0.000 0.000 0.279 86 V C 0.030 176.205 176.094 0.136 0.000 1.029 86 V CA -0.532 61.761 62.300 -0.012 0.000 0.870 86 V CB 1.752 33.562 31.823 -0.021 0.000 0.984 86 V HN 0.352 nan 8.190 nan 0.000 0.451 87 D N 3.901 124.382 120.400 0.134 0.000 2.295 87 D HA 0.229 4.869 4.640 -0.000 0.000 0.248 87 D C 1.111 177.395 176.300 -0.027 0.000 1.154 87 D CA -0.443 53.589 54.000 0.054 0.000 0.857 87 D CB 1.203 41.967 40.800 -0.061 0.000 1.117 87 D HN 0.554 nan 8.370 nan 0.000 0.468 88 I N 0.384 120.951 120.570 -0.005 0.000 3.444 88 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 88 I C 0.174 176.309 176.117 0.030 0.000 1.302 88 I CA -0.238 61.084 61.300 0.037 0.000 1.368 88 I CB -0.259 37.753 38.000 0.020 0.000 1.048 88 I HN 0.329 nan 8.210 nan 0.000 0.487 89 R N 1.985 122.462 120.500 -0.038 0.000 3.084 89 R HA -0.180 4.160 4.340 -0.000 0.000 0.258 89 R C -0.135 176.157 176.300 -0.014 0.000 0.914 89 R CA 0.469 56.546 56.100 -0.038 0.000 0.646 89 R CB -1.816 28.474 30.300 -0.018 0.000 1.330 89 R HN 0.693 nan 8.270 nan 0.000 0.465 90 Q N 1.514 121.279 119.800 -0.058 0.000 2.286 90 Q HA 0.179 4.519 4.340 -0.000 0.000 0.257 90 Q C -0.595 175.342 176.000 -0.104 0.000 0.941 90 Q CA -0.293 55.456 55.803 -0.090 0.000 0.912 90 Q CB 0.755 29.435 28.738 -0.098 0.000 1.192 90 Q HN 0.469 nan 8.270 nan 0.000 0.410 91 H N 3.895 122.767 119.070 -0.331 0.000 2.589 91 H HA 0.332 4.888 4.556 -0.000 0.000 0.335 91 H C -0.673 174.399 175.328 -0.426 0.000 1.019 91 H CA -0.880 54.930 56.048 -0.398 0.000 1.213 91 H CB 0.889 30.310 29.762 -0.568 0.000 1.472 91 H HN 0.658 nan 8.280 nan 0.000 0.508 92 N N 3.340 122.030 118.700 -0.016 0.000 2.376 92 N HA 0.072 4.812 4.740 -0.000 0.000 0.249 92 N C 1.412 176.975 175.510 0.088 0.000 1.140 92 N CA 0.336 53.381 53.050 -0.007 0.000 0.870 92 N CB 1.099 39.547 38.487 -0.064 0.000 1.124 92 N HN 0.886 nan 8.380 nan 0.000 0.505 93 G N -0.017 108.981 108.800 0.331 0.000 2.443 93 G HA2 0.200 4.160 3.960 -0.000 0.000 0.219 93 G HA3 0.200 4.160 3.960 -0.000 0.000 0.219 93 G C 0.870 175.833 174.900 0.106 0.000 1.131 93 G CA 0.556 45.806 45.100 0.250 0.000 0.775 93 G HN 0.564 nan 8.290 nan 0.000 0.547 94 G N -1.069 107.753 108.800 0.036 0.000 2.698 94 G HA2 0.019 3.979 3.960 -0.000 0.000 0.225 94 G HA3 0.019 3.979 3.960 -0.000 0.000 0.225 94 G C -0.437 174.454 174.900 -0.014 0.000 1.345 94 G CA 0.010 45.110 45.100 -0.001 0.000 0.871 94 G HN 0.919 nan 8.290 nan 0.000 0.540 95 M N -0.511 119.064 119.600 -0.042 0.000 2.386 95 M HA 0.776 5.256 4.480 -0.000 0.000 0.293 95 M C -1.436 174.882 176.300 0.030 0.000 1.120 95 M CA -0.806 54.483 55.300 -0.018 0.000 0.909 95 M CB 1.505 34.089 32.600 -0.026 0.000 1.661 95 M HN 0.491 nan 8.290 nan 0.000 0.452 96 F N 4.016 124.048 119.950 0.138 0.000 2.388 96 F HA 0.435 4.962 4.527 -0.000 0.000 0.358 96 F C 0.141 176.031 175.800 0.150 0.000 1.122 96 F CA -0.923 57.127 58.000 0.084 0.000 1.056 96 F CB 1.370 40.358 39.000 -0.020 0.000 1.155 96 F HN 0.392 nan 8.300 nan 0.000 0.461 97 K N 6.531 127.153 120.400 0.369 0.000 2.250 97 K HA 0.328 4.648 4.320 -0.000 0.000 0.280 97 K C -0.414 176.388 176.600 0.337 0.000 1.098 97 K CA -0.292 56.224 56.287 0.381 0.000 0.916 97 K CB 0.892 33.576 32.500 0.306 0.000 1.209 97 K HN 0.567 nan 8.250 nan 0.000 0.461 98 L N 1.897 123.317 121.223 0.327 0.000 2.452 98 L HA 0.255 4.595 4.340 -0.000 0.000 0.267 98 L C 0.459 177.451 176.870 0.203 0.000 1.188 98 L CA -0.322 54.591 54.840 0.120 0.000 0.821 98 L CB 0.681 42.746 42.059 0.009 0.000 1.102 98 L HN 0.580 nan 8.230 nan 0.000 0.470 99 A N 1.749 124.574 122.820 0.008 0.000 2.355 99 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 99 A C -0.532 176.986 177.584 -0.111 0.000 1.094 99 A CA -0.390 51.728 52.037 0.135 0.000 0.764 99 A CB 0.675 19.859 19.000 0.307 0.000 1.230 99 A HN 0.652 nan 8.150 nan 0.000 0.448 100 F N 1.226 121.216 119.950 0.067 0.000 2.706 100 F HA 0.250 4.777 4.527 -0.000 0.000 0.313 100 F C 1.141 176.932 175.800 -0.015 0.000 1.096 100 F CA 0.707 58.782 58.000 0.125 0.000 1.219 100 F CB 0.778 39.738 39.000 -0.067 0.000 1.051 100 F HN 0.615 nan 8.300 nan 0.000 0.568 101 S N -1.802 113.753 115.700 -0.242 0.000 2.638 101 S HA 0.351 4.821 4.470 -0.000 0.000 0.274 101 S C 0.539 174.673 174.600 -0.776 0.000 1.157 101 S CA -0.763 57.067 58.200 -0.617 0.000 0.826 101 S CB 1.753 64.857 63.200 -0.160 0.000 1.139 101 S HN -0.061 nan 8.310 nan 0.000 0.474 102 E N 0.716 120.530 120.200 -0.643 0.000 2.150 102 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 102 E C 1.483 177.978 176.600 -0.176 0.000 0.985 102 E CA 0.815 57.008 56.400 -0.344 0.000 0.814 102 E CB -0.146 29.442 29.700 -0.186 0.000 0.752 102 E HN 0.705 nan 8.360 nan 0.000 0.466 103 E N 1.037 121.157 120.200 -0.133 0.000 2.150 103 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 103 E C 1.377 177.963 176.600 -0.023 0.000 0.985 103 E CA 0.708 57.072 56.400 -0.060 0.000 0.814 103 E CB 0.145 29.825 29.700 -0.033 0.000 0.752 103 E HN 0.178 nan 8.360 nan 0.000 0.466 104 D N -0.067 120.329 120.400 -0.006 0.000 2.097 104 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 104 D C 2.133 178.481 176.300 0.080 0.000 0.989 104 D CA 0.827 54.883 54.000 0.093 0.000 0.827 104 D CB -0.259 40.657 40.800 0.194 0.000 0.966 104 D HN 0.029 nan 8.370 nan 0.000 0.456 105 V N 1.274 121.198 119.914 0.016 0.000 2.231 105 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 105 V C 2.712 178.696 176.094 -0.183 0.000 1.054 105 V CA 1.423 63.678 62.300 -0.075 0.000 1.015 105 V CB -0.658 31.101 31.823 -0.105 0.000 0.638 105 V HN 0.163 nan 8.190 nan 0.000 0.444 106 L N -0.616 120.528 121.223 -0.132 0.000 2.021 106 L HA -0.314 4.026 4.340 -0.000 0.000 0.215 106 L C 2.706 179.531 176.870 -0.074 0.000 1.074 106 L CA 2.254 57.025 54.840 -0.114 0.000 0.760 106 L CB -0.376 41.637 42.059 -0.076 0.000 0.889 106 L HN 0.398 nan 8.230 nan 0.000 0.433 107 Q N -0.806 118.979 119.800 -0.024 0.000 2.172 107 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 107 Q C 2.277 178.299 176.000 0.037 0.000 0.964 107 Q CA 1.243 57.054 55.803 0.013 0.000 0.855 107 Q CB 0.031 28.794 28.738 0.042 0.000 0.918 107 Q HN 0.574 nan 8.270 nan 0.000 0.444 108 L N -0.172 121.085 121.223 0.057 0.000 2.109 108 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 108 L C 2.212 179.120 176.870 0.064 0.000 1.086 108 L CA 0.809 55.724 54.840 0.125 0.000 0.760 108 L CB -0.183 42.041 42.059 0.275 0.000 0.910 108 L HN 0.061 nan 8.230 nan 0.000 0.437 109 R N -0.030 120.414 120.500 -0.092 0.000 2.339 109 R HA -0.093 4.247 4.340 -0.000 0.000 0.199 109 R C 1.533 177.797 176.300 -0.061 0.000 1.018 109 R CA 0.332 56.341 56.100 -0.151 0.000 1.036 109 R CB -0.155 29.923 30.300 -0.369 0.000 0.899 109 R HN 0.482 nan 8.270 nan 0.000 0.473 110 Q N -0.252 119.532 119.800 -0.026 0.000 2.515 110 Q HA 0.066 4.406 4.340 -0.000 0.000 0.214 110 Q C 1.286 177.295 176.000 0.016 0.000 0.971 110 Q CA 0.647 56.445 55.803 -0.009 0.000 0.952 110 Q CB 0.356 29.090 28.738 -0.006 0.000 0.999 110 Q HN 0.319 nan 8.270 nan 0.000 0.524 111 M N -1.357 118.270 119.600 0.046 0.000 2.260 111 M HA 0.037 4.517 4.480 -0.000 0.000 0.326 111 M C 0.218 176.575 176.300 0.094 0.000 0.930 111 M CA 0.053 55.398 55.300 0.076 0.000 1.051 111 M CB 0.702 33.375 32.600 0.122 0.000 1.748 111 M HN 0.043 nan 8.290 nan 0.000 0.606 112 D N 2.123 122.577 120.400 0.089 0.000 2.203 112 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 112 D C 1.478 177.835 176.300 0.095 0.000 0.997 112 D CA 1.763 55.831 54.000 0.113 0.000 0.863 112 D CB -0.313 40.543 40.800 0.093 0.000 0.928 112 D HN 0.562 nan 8.370 nan 0.000 0.458 113 D N 0.371 120.811 120.400 0.067 0.000 2.219 113 D HA -0.154 4.486 4.640 -0.000 0.000 0.205 113 D C 0.941 177.284 176.300 0.071 0.000 0.970 113 D CA 0.168 54.202 54.000 0.058 0.000 0.851 113 D CB -0.198 40.623 40.800 0.036 0.000 0.943 113 D HN 0.226 nan 8.370 nan 0.000 0.488 114 L N 1.486 122.762 121.223 0.089 0.000 2.456 114 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 114 L C 1.238 178.172 176.870 0.107 0.000 1.189 114 L CA -0.345 54.567 54.840 0.120 0.000 0.846 114 L CB 0.608 42.780 42.059 0.189 0.000 1.111 114 L HN -0.238 nan 8.230 nan 0.000 0.475 115 D N -0.182 120.280 120.400 0.102 0.000 2.269 115 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 115 D C 1.959 178.291 176.300 0.054 0.000 0.963 115 D CA 1.196 55.242 54.000 0.077 0.000 0.864 115 D CB 0.247 41.090 40.800 0.070 0.000 0.936 115 D HN 0.634 nan 8.370 nan 0.000 0.505 116 S N -0.877 114.855 115.700 0.054 0.000 2.496 116 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 116 S C 0.865 175.390 174.600 -0.125 0.000 0.996 116 S CA -0.174 58.005 58.200 -0.035 0.000 0.927 116 S CB 0.314 63.514 63.200 -0.001 0.000 0.774 116 S HN -0.085 nan 8.310 nan 0.000 0.524 117 V N 2.877 122.771 119.914 -0.033 0.000 2.417 117 V HA 0.643 4.763 4.120 -0.000 0.000 0.291 117 V C -0.091 176.072 176.094 0.114 0.000 1.024 117 V CA -0.573 61.721 62.300 -0.009 0.000 0.861 117 V CB 1.500 33.346 31.823 0.039 0.000 0.985 117 V HN 0.520 nan 8.190 nan 0.000 0.436 118 S N 3.630 119.450 115.700 0.199 0.000 2.677 118 S HA 0.672 5.142 4.470 -0.000 0.000 0.304 118 S C -1.102 173.799 174.600 0.502 0.000 1.108 118 S CA -0.793 57.609 58.200 0.337 0.000 0.944 118 S CB 2.376 65.796 63.200 0.367 0.000 1.127 118 S HN 0.829 nan 8.310 nan 0.000 0.511 119 W N 1.538 123.017 121.300 0.298 0.000 2.478 119 W HA 0.558 5.218 4.660 -0.000 0.000 0.318 119 W C -2.336 174.421 176.519 0.397 0.000 1.062 119 W CA -0.721 56.807 57.345 0.304 0.000 1.210 119 W CB 1.082 30.644 29.460 0.171 0.000 1.325 119 W HN 0.662 nan 8.180 nan 0.000 0.496 120 Y N 2.910 122.726 120.300 -0.808 0.000 2.409 120 Y HA 0.202 4.752 4.550 -0.000 0.000 0.339 120 Y C 0.916 176.158 175.900 -1.097 0.000 1.033 120 Y CA -0.905 56.772 58.100 -0.705 0.000 1.094 120 Y CB 1.935 40.105 38.460 -0.484 0.000 1.210 120 Y HN 0.336 nan 8.280 nan 0.000 0.456 121 S N 1.769 117.205 115.700 -0.440 0.000 2.632 121 S HA 0.210 4.680 4.470 -0.000 0.000 0.267 121 S C 1.367 175.812 174.600 -0.258 0.000 1.276 121 S CA -0.655 57.395 58.200 -0.250 0.000 0.998 121 S CB 1.241 64.405 63.200 -0.060 0.000 0.953 121 S HN 0.809 nan 8.310 nan 0.000 0.547 122 K N 0.814 121.101 120.400 -0.189 0.000 2.071 122 K HA -0.277 4.043 4.320 -0.000 0.000 0.217 122 K C 1.702 178.182 176.600 -0.200 0.000 1.054 122 K CA 2.424 58.583 56.287 -0.213 0.000 0.937 122 K CB -0.381 32.007 32.500 -0.187 0.000 0.719 122 K HN 0.731 nan 8.250 nan 0.000 0.454 123 E N 0.375 120.483 120.200 -0.153 0.000 2.106 123 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 123 E C 1.861 178.383 176.600 -0.130 0.000 0.984 123 E CA 1.507 57.830 56.400 -0.130 0.000 0.806 123 E CB 0.007 29.647 29.700 -0.100 0.000 0.750 123 E HN 0.428 nan 8.360 nan 0.000 0.458 124 E N -0.118 119.993 120.200 -0.148 0.000 2.106 124 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 124 E C 1.989 178.582 176.600 -0.012 0.000 0.984 124 E CA 0.917 57.241 56.400 -0.127 0.000 0.806 124 E CB 0.111 29.641 29.700 -0.283 0.000 0.750 124 E HN 0.053 nan 8.360 nan 0.000 0.458 125 V N 1.312 121.130 119.914 -0.161 0.000 2.261 125 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 125 V C 2.270 178.228 176.094 -0.226 0.000 1.047 125 V CA 1.558 63.602 62.300 -0.426 0.000 1.015 125 V CB -0.474 30.915 31.823 -0.722 0.000 0.642 125 V HN 0.289 nan 8.190 nan 0.000 0.446 126 L N -0.201 120.910 121.223 -0.186 0.000 2.275 126 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 126 L C 2.576 179.398 176.870 -0.080 0.000 1.119 126 L CA 1.304 56.065 54.840 -0.132 0.000 0.790 126 L CB -0.513 41.459 42.059 -0.145 0.000 0.919 126 L HN 0.450 nan 8.230 nan 0.000 0.443 127 E N 0.309 120.472 120.200 -0.061 0.000 2.153 127 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 127 E C 1.849 178.455 176.600 0.009 0.000 0.988 127 E CA 0.950 57.332 56.400 -0.030 0.000 0.811 127 E CB 0.331 30.014 29.700 -0.030 0.000 0.746 127 E HN 0.335 nan 8.360 nan 0.000 0.466 128 K N -0.067 120.361 120.400 0.047 0.000 2.202 128 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 128 K C 0.258 176.922 176.600 0.107 0.000 1.051 128 K CA 0.536 56.878 56.287 0.092 0.000 0.977 128 K CB 0.600 33.199 32.500 0.165 0.000 0.792 128 K HN -0.019 nan 8.250 nan 0.000 0.469 129 E N 0.728 120.990 120.200 0.104 0.000 2.675 129 E HA 0.191 4.541 4.350 -0.000 0.000 0.236 129 E C -2.338 174.291 176.600 0.048 0.000 1.059 129 E CA -1.785 54.691 56.400 0.127 0.000 0.775 129 E CB 1.588 31.405 29.700 0.196 0.000 1.356 129 E HN -0.117 nan 8.360 nan 0.000 0.403 130 P HA -0.117 nan 4.420 nan 0.000 0.223 130 P C 0.592 177.700 177.300 -0.320 0.000 1.144 130 P CA 1.138 64.120 63.100 -0.198 0.000 0.783 130 P CB 0.049 31.566 31.700 -0.305 0.000 0.771 131 Y N -1.150 119.156 120.300 0.010 0.000 2.462 131 Y HA 0.360 4.910 4.550 -0.000 0.000 0.261 131 Y C 1.444 177.354 175.900 0.017 0.000 1.146 131 Y CA -0.506 57.603 58.100 0.016 0.000 1.283 131 Y CB -0.713 37.765 38.460 0.030 0.000 1.090 131 Y HN -0.186 nan 8.280 nan 0.000 0.526 132 A N 0.735 123.616 122.820 0.102 0.000 2.565 132 A HA 0.085 4.405 4.320 -0.000 0.000 0.237 132 A C 0.883 178.475 177.584 0.014 0.000 1.053 132 A CA 0.258 52.323 52.037 0.047 0.000 0.755 132 A CB -0.126 18.852 19.000 -0.038 0.000 0.980 132 A HN 0.280 nan 8.150 nan 0.000 0.506 133 S N 1.685 117.419 115.700 0.057 0.000 2.573 133 S HA 0.163 4.633 4.470 -0.000 0.000 0.297 133 S C 1.537 176.121 174.600 -0.026 0.000 1.280 133 S CA 0.284 58.525 58.200 0.068 0.000 1.061 133 S CB 0.235 63.567 63.200 0.220 0.000 0.812 133 S HN 1.394 nan 8.310 nan 0.000 0.500 134 G N 2.820 111.605 108.800 -0.025 0.000 2.598 134 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 134 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 134 G C 0.744 175.586 174.900 -0.096 0.000 1.131 134 G CA 0.268 45.322 45.100 -0.077 0.000 0.785 134 G HN 0.811 nan 8.290 nan 0.000 0.539 135 D N 0.611 120.995 120.400 -0.027 0.000 2.340 135 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 135 D C 1.567 177.798 176.300 -0.115 0.000 1.039 135 D CA -0.176 53.824 54.000 -0.001 0.000 0.866 135 D CB 0.241 41.161 40.800 0.200 0.000 0.913 135 D HN 0.558 nan 8.370 nan 0.000 0.523 136 I N -2.846 117.532 120.570 -0.320 0.000 2.882 136 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 136 I C 0.359 176.308 176.117 -0.280 0.000 1.139 136 I CA -0.262 60.741 61.300 -0.494 0.000 1.379 136 I CB 0.459 38.101 38.000 -0.595 0.000 1.410 136 I HN -0.342 nan 8.210 nan 0.000 0.594 137 F N 2.389 122.202 119.950 -0.228 0.000 2.678 137 F HA 0.507 5.034 4.527 -0.000 0.000 0.305 137 F C 1.153 176.962 175.800 0.015 0.000 1.090 137 F CA 0.596 58.575 58.000 -0.036 0.000 1.272 137 F CB 0.424 39.466 39.000 0.070 0.000 1.060 137 F HN 0.981 nan 8.300 nan 0.000 0.576 138 G N 0.161 108.926 108.800 -0.058 0.000 2.334 138 G HA2 0.456 4.416 3.960 -0.000 0.000 0.315 138 G HA3 0.456 4.416 3.960 -0.000 0.000 0.315 138 G C -1.827 172.737 174.900 -0.560 0.000 1.284 138 G CA -0.451 44.398 45.100 -0.418 0.000 0.985 138 G HN 0.558 nan 8.290 nan 0.000 0.504 139 A N -1.033 121.176 122.820 -1.019 0.000 2.566 139 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 139 A C -0.117 177.332 177.584 -0.225 0.000 1.059 139 A CA 0.527 52.285 52.037 -0.465 0.000 0.691 139 A CB 1.408 20.155 19.000 -0.422 0.000 1.282 139 A HN 1.942 nan 8.150 nan 0.000 0.401 140 S N 1.149 117.008 115.700 0.264 0.000 2.481 140 S HA 0.415 4.885 4.470 -0.000 0.000 0.282 140 S C -0.586 174.213 174.600 0.333 0.000 1.243 140 S CA 0.227 58.645 58.200 0.365 0.000 1.078 140 S CB -0.465 62.938 63.200 0.337 0.000 0.916 140 S HN 0.685 nan 8.310 nan 0.000 0.495 141 F N 6.070 126.080 119.950 0.100 0.000 2.404 141 F HA 0.585 5.112 4.527 -0.000 0.000 0.354 141 F C -0.656 175.090 175.800 -0.090 0.000 1.122 141 F CA -1.575 56.384 58.000 -0.070 0.000 1.080 141 F CB 0.321 39.104 39.000 -0.362 0.000 1.131 141 F HN 0.383 nan 8.300 nan 0.000 0.471 142 I N 6.739 126.959 120.570 -0.583 0.000 2.382 142 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 142 I C 0.587 176.185 176.117 -0.864 0.000 1.002 142 I CA -0.570 60.330 61.300 -0.667 0.000 1.135 142 I CB 1.900 39.630 38.000 -0.450 0.000 1.288 142 I HN 0.574 nan 8.210 nan 0.000 0.448 143 Q N 2.899 122.177 119.800 -0.870 0.000 2.123 143 Q HA -0.142 4.198 4.340 -0.000 0.000 0.199 143 Q C 1.024 176.838 176.000 -0.310 0.000 0.966 143 Q CA 1.931 57.358 55.803 -0.628 0.000 0.845 143 Q CB 0.205 28.696 28.738 -0.412 0.000 0.907 143 Q HN 0.595 nan 8.270 nan 0.000 0.439 144 D N -0.347 119.899 120.400 -0.257 0.000 2.367 144 D HA 0.010 4.650 4.640 -0.000 0.000 0.207 144 D C -0.445 175.778 176.300 -0.128 0.000 1.034 144 D CA 0.213 54.125 54.000 -0.147 0.000 0.861 144 D CB 0.049 40.798 40.800 -0.084 0.000 0.943 144 D HN 0.181 nan 8.370 nan 0.000 0.515 145 D N 1.303 121.609 120.400 -0.156 0.000 2.598 145 D HA 0.005 4.645 4.640 -0.000 0.000 0.231 145 D C 0.847 177.086 176.300 -0.101 0.000 1.127 145 D CA 0.019 53.953 54.000 -0.111 0.000 1.126 145 D CB 0.053 40.788 40.800 -0.107 0.000 1.124 145 D HN 0.028 nan 8.370 nan 0.000 0.485 146 V N -0.534 119.309 119.914 -0.118 0.000 3.665 146 V HA 0.579 4.699 4.120 -0.000 0.000 0.279 146 V C 0.249 176.276 176.094 -0.112 0.000 1.000 146 V CA -0.289 61.926 62.300 -0.142 0.000 0.935 146 V CB 1.495 33.211 31.823 -0.177 0.000 1.240 146 V HN 0.568 nan 8.190 nan 0.000 0.418 147 H N -1.064 117.916 119.070 -0.150 0.000 2.990 147 H HA 0.831 5.387 4.556 -0.000 0.000 0.336 147 H C -1.218 174.029 175.328 -0.134 0.000 1.306 147 H CA -0.186 55.760 56.048 -0.169 0.000 1.118 147 H CB 1.472 31.141 29.762 -0.155 0.000 1.856 147 H HN 1.022 nan 8.280 nan 0.000 0.538 148 V N -1.958 117.982 119.914 0.043 0.000 3.165 148 V HA 0.511 4.631 4.120 -0.000 0.000 0.309 148 V C -0.657 175.503 176.094 0.110 0.000 1.267 148 V CA -1.190 61.124 62.300 0.023 0.000 1.067 148 V CB 2.232 33.999 31.823 -0.092 0.000 1.082 148 V HN 0.857 nan 8.190 nan 0.000 0.451 149 E N 1.679 121.964 120.200 0.142 0.000 2.081 149 E HA 0.349 4.699 4.350 -0.000 0.000 0.276 149 E C -2.136 174.561 176.600 0.162 0.000 0.950 149 E CA -1.671 54.846 56.400 0.196 0.000 0.776 149 E CB 2.028 31.944 29.700 0.361 0.000 1.094 149 E HN 0.554 nan 8.360 nan 0.000 0.402 150 P HA -0.210 nan 4.420 nan 0.000 0.215 150 P C 1.114 178.430 177.300 0.027 0.000 1.153 150 P CA 0.947 64.086 63.100 0.064 0.000 0.853 150 P CB 0.036 31.766 31.700 0.050 0.000 0.788 151 Y N -0.165 120.026 120.300 -0.182 0.000 2.114 151 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 151 Y C 2.007 177.682 175.900 -0.375 0.000 1.165 151 Y CA 1.639 59.517 58.100 -0.370 0.000 1.148 151 Y CB -1.219 36.843 38.460 -0.663 0.000 0.972 151 Y HN -0.140 nan 8.280 nan 0.000 0.504 152 F N -1.666 118.236 119.950 -0.080 0.000 2.293 152 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 152 F C 2.332 178.045 175.800 -0.145 0.000 1.089 152 F CA 0.957 58.862 58.000 -0.158 0.000 1.377 152 F CB -0.818 38.161 39.000 -0.036 0.000 1.051 152 F HN -0.182 nan 8.300 nan 0.000 0.511 153 V N -0.667 119.289 119.914 0.071 0.000 2.324 153 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 153 V C 2.546 178.651 176.094 0.019 0.000 1.060 153 V CA 1.927 64.243 62.300 0.028 0.000 1.042 153 V CB -0.978 30.923 31.823 0.129 0.000 0.650 153 V HN 0.674 nan 8.190 nan 0.000 0.450 154 C N 0.303 119.583 119.300 -0.033 0.000 2.446 154 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 154 C C 2.889 177.790 174.990 -0.148 0.000 1.275 154 C CA 1.008 59.990 59.018 -0.059 0.000 1.727 154 C CB -0.973 26.685 27.740 -0.137 0.000 2.010 154 C HN 0.488 nan 8.230 nan 0.000 0.486 155 K N 1.221 121.438 120.400 -0.306 0.000 2.062 155 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 155 K C 2.337 178.848 176.600 -0.149 0.000 1.051 155 K CA 1.455 57.578 56.287 -0.274 0.000 0.941 155 K CB -1.108 31.166 32.500 -0.376 0.000 0.719 155 K HN 0.574 nan 8.250 nan 0.000 0.440 156 A N 0.886 123.629 122.820 -0.129 0.000 1.892 156 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 156 A C 2.202 179.642 177.584 -0.240 0.000 1.188 156 A CA 1.513 53.442 52.037 -0.181 0.000 0.631 156 A CB -0.995 17.877 19.000 -0.214 0.000 0.822 156 A HN 0.331 nan 8.150 nan 0.000 0.447 157 Y N -1.341 118.793 120.300 -0.277 0.000 2.114 157 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 157 Y C 2.761 178.518 175.900 -0.239 0.000 1.143 157 Y CA 1.403 59.288 58.100 -0.358 0.000 1.135 157 Y CB -0.169 38.132 38.460 -0.265 0.000 0.980 157 Y HN 0.205 nan 8.280 nan 0.000 0.499 158 V N 0.118 120.028 119.914 -0.007 0.000 2.427 158 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 158 V C 2.180 178.230 176.094 -0.074 0.000 1.051 158 V CA 2.194 64.461 62.300 -0.055 0.000 1.048 158 V CB -0.239 31.528 31.823 -0.093 0.000 0.666 158 V HN 0.300 nan 8.190 nan 0.000 0.456 159 K N 0.676 121.020 120.400 -0.094 0.000 2.025 159 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 159 K C 2.117 178.667 176.600 -0.083 0.000 1.049 159 K CA 1.806 58.035 56.287 -0.096 0.000 0.933 159 K CB -0.790 31.645 32.500 -0.108 0.000 0.714 159 K HN 0.505 nan 8.250 nan 0.000 0.438 160 A N 0.656 123.413 122.820 -0.105 0.000 1.908 160 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 160 A C 2.369 179.997 177.584 0.073 0.000 1.181 160 A CA 2.218 54.214 52.037 -0.068 0.000 0.627 160 A CB -1.152 17.692 19.000 -0.259 0.000 0.818 160 A HN 0.445 nan 8.150 nan 0.000 0.445 161 A N -0.488 122.392 122.820 0.099 0.000 1.877 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 161 A C 2.127 179.713 177.584 0.003 0.000 1.186 161 A CA 1.875 53.973 52.037 0.102 0.000 0.620 161 A CB -0.497 18.539 19.000 0.060 0.000 0.822 161 A HN 0.524 nan 8.150 nan 0.000 0.443 162 K N -1.054 119.320 120.400 -0.042 0.000 2.044 162 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 162 K C 2.116 178.689 176.600 -0.046 0.000 1.049 162 K CA 1.804 58.049 56.287 -0.070 0.000 0.927 162 K CB -0.283 32.162 32.500 -0.091 0.000 0.713 162 K HN 0.403 nan 8.250 nan 0.000 0.443 163 M N 0.401 119.981 119.600 -0.034 0.000 2.213 163 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 163 M C 1.981 178.275 176.300 -0.011 0.000 1.062 163 M CA 1.449 56.733 55.300 -0.026 0.000 1.105 163 M CB -0.695 31.886 32.600 -0.032 0.000 1.385 163 M HN 0.161 nan 8.290 nan 0.000 0.417 164 L N -0.748 120.477 121.223 0.004 0.000 2.610 164 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 164 L C 1.392 178.256 176.870 -0.010 0.000 1.149 164 L CA 0.545 55.384 54.840 -0.001 0.000 0.872 164 L CB -0.404 41.653 42.059 -0.003 0.000 0.992 164 L HN 0.613 nan 8.230 nan 0.000 0.447 165 G N -0.810 107.981 108.800 -0.014 0.000 2.205 165 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.180 165 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.180 165 G C 0.344 175.236 174.900 -0.014 0.000 1.004 165 G CA -0.203 44.892 45.100 -0.008 0.000 0.670 165 G HN 0.400 nan 8.290 nan 0.000 0.496 166 A N 0.099 122.894 122.820 -0.042 0.000 2.425 166 A HA 0.631 4.951 4.320 -0.000 0.000 0.242 166 A C 0.265 177.761 177.584 -0.148 0.000 1.077 166 A CA 0.370 52.358 52.037 -0.081 0.000 0.781 166 A CB 0.323 19.268 19.000 -0.093 0.000 1.020 166 A HN 0.424 nan 8.150 nan 0.000 0.494 167 E N 0.988 121.051 120.200 -0.228 0.000 2.133 167 E HA 0.414 4.764 4.350 -0.000 0.000 0.274 167 E C -1.035 175.169 176.600 -0.661 0.000 0.930 167 E CA -0.491 55.659 56.400 -0.417 0.000 0.770 167 E CB 1.371 30.896 29.700 -0.291 0.000 1.104 167 E HN 0.442 nan 8.360 nan 0.000 0.403 168 I N 3.652 123.784 120.570 -0.730 0.000 2.378 168 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 168 I C -0.607 175.030 176.117 -0.800 0.000 0.992 168 I CA -0.657 60.279 61.300 -0.607 0.000 1.154 168 I CB 0.309 38.105 38.000 -0.339 0.000 1.315 168 I HN 0.500 nan 8.210 nan 0.000 0.448 169 F N 4.360 124.136 119.950 -0.291 0.000 2.434 169 F HA 0.384 4.911 4.527 -0.000 0.000 0.367 169 F C 0.874 176.611 175.800 -0.106 0.000 1.093 169 F CA -0.663 57.236 58.000 -0.169 0.000 1.085 169 F CB 0.979 39.862 39.000 -0.194 0.000 1.322 169 F HN 0.423 nan 8.300 nan 0.000 0.452 170 E N 1.950 122.153 120.200 0.005 0.000 2.369 170 E HA 0.135 4.485 4.350 -0.000 0.000 0.255 170 E C 0.006 176.541 176.600 -0.108 0.000 1.172 170 E CA -0.466 55.814 56.400 -0.199 0.000 0.932 170 E CB 0.267 29.689 29.700 -0.463 0.000 1.040 170 E HN 0.556 nan 8.360 nan 0.000 0.454 171 H N -1.113 118.002 119.070 0.075 0.000 2.776 171 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 171 H C -0.725 174.658 175.328 0.092 0.000 1.161 171 H CA 1.001 57.089 56.048 0.066 0.000 1.147 171 H CB -2.319 27.476 29.762 0.055 0.000 1.366 171 H HN 0.275 nan 8.280 nan 0.000 0.397 172 T N 1.638 116.297 114.554 0.176 0.000 3.141 172 T HA 0.306 4.656 4.350 -0.000 0.000 0.377 172 T C -2.477 172.310 174.700 0.145 0.000 1.258 172 T CA -1.070 61.144 62.100 0.190 0.000 1.263 172 T CB 2.254 71.316 68.868 0.324 0.000 1.066 172 T HN -0.013 nan 8.240 nan 0.000 0.546 173 P HA 0.211 nan 4.420 nan 0.000 0.271 173 P C -0.343 176.978 177.300 0.035 0.000 1.216 173 P CA -0.438 62.695 63.100 0.056 0.000 0.776 173 P CB 0.599 32.313 31.700 0.024 0.000 0.881 174 V N 4.918 124.879 119.914 0.079 0.000 2.432 174 V HA 0.076 4.196 4.120 -0.000 0.000 0.271 174 V C 1.639 177.819 176.094 0.143 0.000 1.046 174 V CA 0.172 62.509 62.300 0.062 0.000 0.945 174 V CB 0.460 32.323 31.823 0.067 0.000 0.992 174 V HN 0.508 nan 8.190 nan 0.000 0.471 175 L N 3.822 125.082 121.223 0.063 0.000 2.249 175 L HA 0.261 4.601 4.340 -0.000 0.000 0.207 175 L C 0.937 177.877 176.870 0.116 0.000 1.090 175 L CA 0.811 55.682 54.840 0.051 0.000 0.802 175 L CB -0.039 42.033 42.059 0.022 0.000 0.947 175 L HN 0.661 nan 8.230 nan 0.000 0.453 176 H N -0.934 118.143 119.070 0.012 0.000 3.094 176 H HA 0.400 4.956 4.556 -0.000 0.000 0.346 176 H C -1.772 173.531 175.328 -0.041 0.000 1.238 176 H CA -0.511 55.529 56.048 -0.013 0.000 1.209 176 H CB 2.685 32.402 29.762 -0.076 0.000 1.911 176 H HN -0.311 nan 8.280 nan 0.000 0.540 177 V N 3.175 122.842 119.914 -0.412 0.000 2.495 177 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 177 V C -0.349 175.403 176.094 -0.570 0.000 1.031 177 V CA -0.596 61.460 62.300 -0.407 0.000 0.871 177 V CB 1.683 33.364 31.823 -0.236 0.000 0.988 177 V HN 0.666 nan 8.190 nan 0.000 0.432 178 E N 3.740 123.538 120.200 -0.670 0.000 2.260 178 E HA 0.746 5.096 4.350 -0.000 0.000 0.266 178 E C -0.061 176.219 176.600 -0.534 0.000 0.887 178 E CA -0.365 55.674 56.400 -0.603 0.000 0.777 178 E CB 1.586 30.804 29.700 -0.804 0.000 1.205 178 E HN 0.558 nan 8.360 nan 0.000 0.414 179 R N 2.825 123.204 120.500 -0.201 0.000 1.443 179 R HA -0.106 4.234 4.340 -0.000 0.000 0.145 179 R C -0.094 176.192 176.300 -0.022 0.000 0.831 179 R CA 1.646 57.676 56.100 -0.117 0.000 1.859 179 R CB -1.444 28.781 30.300 -0.126 0.000 0.839 179 R HN 0.585 nan 8.270 nan 0.000 0.635 180 D N 0.436 120.861 120.400 0.042 0.000 2.369 180 D HA 0.267 4.907 4.640 -0.000 0.000 0.231 180 D C 1.077 177.460 176.300 0.139 0.000 0.967 180 D CA 1.385 55.439 54.000 0.090 0.000 0.905 180 D CB -0.533 40.334 40.800 0.111 0.000 1.044 180 D HN 0.413 nan 8.370 nan 0.000 0.487 181 G N 0.670 109.616 108.800 0.244 0.000 2.744 181 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.257 181 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.257 181 G C 0.955 175.982 174.900 0.212 0.000 1.244 181 G CA -0.041 45.233 45.100 0.291 0.000 0.916 181 G HN 0.038 nan 8.290 nan 0.000 0.564 182 E N -0.135 120.165 120.200 0.168 0.000 2.033 182 E HA -0.011 4.339 4.350 -0.000 0.000 0.199 182 E C 1.697 178.384 176.600 0.145 0.000 1.011 182 E CA 1.566 58.027 56.400 0.102 0.000 0.815 182 E CB -0.360 29.361 29.700 0.035 0.000 0.755 182 E HN 0.677 nan 8.360 nan 0.000 0.451 183 A N -0.253 122.716 122.820 0.249 0.000 2.264 183 A HA 0.500 4.820 4.320 -0.000 0.000 0.304 183 A C -0.428 177.414 177.584 0.429 0.000 1.100 183 A CA -0.607 51.635 52.037 0.341 0.000 0.839 183 A CB 0.420 19.693 19.000 0.456 0.000 1.121 183 A HN 0.295 nan 8.150 nan 0.000 0.496 184 L N 0.657 122.033 121.223 0.256 0.000 2.436 184 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 184 L C -0.316 176.641 176.870 0.145 0.000 1.168 184 L CA 0.105 55.008 54.840 0.104 0.000 0.815 184 L CB 0.461 42.504 42.059 -0.027 0.000 1.109 184 L HN 0.756 nan 8.230 nan 0.000 0.462 185 F N 1.908 121.715 119.950 -0.238 0.000 2.601 185 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 185 F C -0.815 174.783 175.800 -0.336 0.000 1.089 185 F CA -1.397 56.310 58.000 -0.487 0.000 0.940 185 F CB 1.116 39.366 39.000 -1.249 0.000 1.273 185 F HN 0.288 nan 8.300 nan 0.000 0.450 186 I N 0.443 120.894 120.570 -0.198 0.000 2.530 186 I HA 0.651 4.821 4.170 -0.000 0.000 0.297 186 I C -1.320 174.721 176.117 -0.127 0.000 1.011 186 I CA -1.013 60.146 61.300 -0.234 0.000 1.107 186 I CB 2.267 40.090 38.000 -0.295 0.000 1.285 186 I HN 0.659 nan 8.210 nan 0.000 0.436 187 K N 4.427 124.782 120.400 -0.075 0.000 2.213 187 K HA 0.511 4.831 4.320 -0.000 0.000 0.270 187 K C -0.210 176.324 176.600 -0.109 0.000 1.002 187 K CA -0.549 55.716 56.287 -0.037 0.000 0.868 187 K CB 1.817 34.347 32.500 0.050 0.000 1.093 187 K HN 0.857 nan 8.250 nan 0.000 0.454 188 T N -0.913 113.555 114.554 -0.143 0.000 2.940 188 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 188 T C -2.135 172.528 174.700 -0.062 0.000 1.045 188 T CA -2.220 59.801 62.100 -0.131 0.000 1.018 188 T CB 1.574 70.318 68.868 -0.206 0.000 1.151 188 T HN 0.156 nan 8.240 nan 0.000 0.529 189 P HA 0.078 nan 4.420 nan 0.000 0.228 189 P C 0.748 178.043 177.300 -0.009 0.000 1.151 189 P CA 0.528 63.620 63.100 -0.013 0.000 0.770 189 P CB 0.013 31.716 31.700 0.004 0.000 0.786 190 S N -1.128 114.562 115.700 -0.017 0.000 2.582 190 S HA 0.494 4.964 4.470 -0.000 0.000 0.234 190 S C 0.888 175.473 174.600 -0.026 0.000 0.961 190 S CA 0.161 58.355 58.200 -0.010 0.000 0.953 190 S CB -0.142 63.059 63.200 0.002 0.000 0.800 190 S HN 0.405 nan 8.310 nan 0.000 0.471 191 G N 1.722 110.499 108.800 -0.039 0.000 2.661 191 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.685 191 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.685 191 G C -1.716 173.138 174.900 -0.075 0.000 1.298 191 G CA -1.015 44.059 45.100 -0.044 0.000 0.855 191 G HN 0.239 nan 8.290 nan 0.000 0.560 192 D N -0.940 119.415 120.400 -0.076 0.000 2.348 192 D HA 0.633 5.273 4.640 -0.000 0.000 0.249 192 D C 0.420 176.656 176.300 -0.106 0.000 1.110 192 D CA -0.025 53.907 54.000 -0.114 0.000 0.967 192 D CB 1.715 42.409 40.800 -0.177 0.000 1.139 192 D HN 0.724 nan 8.370 nan 0.000 0.466 193 V N 0.148 119.977 119.914 -0.142 0.000 2.808 193 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 193 V C -1.058 174.987 176.094 -0.081 0.000 1.099 193 V CA -1.082 61.214 62.300 -0.007 0.000 0.920 193 V CB 1.532 33.423 31.823 0.114 0.000 1.014 193 V HN 0.469 nan 8.190 nan 0.000 0.425 194 W N 2.095 123.473 121.300 0.130 0.000 2.449 194 W HA 0.803 5.463 4.660 -0.000 0.000 0.331 194 W C 0.227 176.692 176.519 -0.090 0.000 1.119 194 W CA -0.144 57.273 57.345 0.120 0.000 1.240 194 W CB 1.712 31.301 29.460 0.215 0.000 1.251 194 W HN 0.807 nan 8.180 nan 0.000 0.576 195 A N 2.041 124.941 122.820 0.133 0.000 2.549 195 A HA 0.402 4.722 4.320 -0.000 0.000 0.297 195 A C 0.187 177.781 177.584 0.017 0.000 1.061 195 A CA -0.783 51.218 52.037 -0.060 0.000 0.690 195 A CB 1.246 20.261 19.000 0.025 0.000 1.287 195 A HN 0.642 nan 8.150 nan 0.000 0.402 196 N N 0.782 119.485 118.700 0.005 0.000 2.354 196 N HA 0.027 4.767 4.740 -0.000 0.000 0.179 196 N C -0.141 175.172 175.510 -0.329 0.000 1.021 196 N CA 1.156 54.181 53.050 -0.042 0.000 0.887 196 N CB -0.013 38.516 38.487 0.069 0.000 0.974 196 N HN 0.727 nan 8.380 nan 0.000 0.437 197 H N -1.134 117.950 119.070 0.022 0.000 2.894 197 H HA 0.421 4.977 4.556 -0.000 0.000 0.367 197 H C -1.055 174.240 175.328 -0.054 0.000 1.144 197 H CA -0.590 55.449 56.048 -0.015 0.000 1.180 197 H CB 2.302 32.060 29.762 -0.006 0.000 1.758 197 H HN -0.332 nan 8.280 nan 0.000 0.541 198 V N 3.033 122.948 119.914 0.001 0.000 2.531 198 V HA 0.232 4.352 4.120 -0.000 0.000 0.301 198 V C -0.227 175.746 176.094 -0.201 0.000 1.034 198 V CA -0.787 61.444 62.300 -0.116 0.000 0.865 198 V CB 2.078 33.782 31.823 -0.198 0.000 0.995 198 V HN 0.446 nan 8.190 nan 0.000 0.424 199 V N 5.337 125.136 119.914 -0.191 0.000 2.398 199 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 199 V C -0.045 175.874 176.094 -0.293 0.000 1.026 199 V CA -0.742 61.423 62.300 -0.224 0.000 0.868 199 V CB 1.777 33.535 31.823 -0.109 0.000 0.982 199 V HN 0.577 nan 8.190 nan 0.000 0.443 200 V N 4.449 124.122 119.914 -0.402 0.000 2.368 200 V HA 0.612 4.732 4.120 -0.000 0.000 0.266 200 V C 0.674 176.736 176.094 -0.053 0.000 1.045 200 V CA 0.111 62.214 62.300 -0.329 0.000 0.899 200 V CB 1.146 32.748 31.823 -0.368 0.000 1.006 200 V HN 1.025 nan 8.190 nan 0.000 0.470 201 A N 3.482 126.287 122.820 -0.024 0.000 3.297 201 A HA 0.514 4.834 4.320 -0.000 0.000 0.304 201 A C 0.582 178.235 177.584 0.114 0.000 0.963 201 A CA -0.219 51.866 52.037 0.081 0.000 0.935 201 A CB 0.632 19.663 19.000 0.051 0.000 1.093 201 A HN 0.607 nan 8.150 nan 0.000 0.480 202 S N 0.311 116.112 115.700 0.168 0.000 2.601 202 S HA 0.441 4.911 4.470 -0.000 0.000 0.244 202 S C 1.429 176.221 174.600 0.320 0.000 1.001 202 S CA 0.410 58.768 58.200 0.264 0.000 0.984 202 S CB -0.010 63.414 63.200 0.373 0.000 0.842 202 S HN 1.741 nan 8.310 nan 0.000 0.474 203 G N 1.642 110.558 108.800 0.192 0.000 2.652 203 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.318 203 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.318 203 G C 0.964 175.769 174.900 -0.159 0.000 1.295 203 G CA 0.381 45.543 45.100 0.104 0.000 0.999 203 G HN 0.532 nan 8.290 nan 0.000 0.548 204 V N 0.840 120.590 119.914 -0.275 0.000 2.913 204 V HA 0.031 4.151 4.120 -0.000 0.000 0.260 204 V C 1.967 177.826 176.094 -0.393 0.000 1.098 204 V CA 2.296 64.298 62.300 -0.496 0.000 1.121 204 V CB -0.433 30.954 31.823 -0.726 0.000 0.714 204 V HN 0.581 nan 8.190 nan 0.000 0.487 205 W N -0.612 120.756 121.300 0.115 0.000 3.345 205 W HA 0.186 4.846 4.660 -0.000 0.000 0.282 205 W C 2.063 178.661 176.519 0.131 0.000 1.302 205 W CA 0.272 57.725 57.345 0.180 0.000 1.724 205 W CB -0.627 28.940 29.460 0.178 0.000 1.104 205 W HN 0.327 nan 8.180 nan 0.000 0.694 206 S N 0.371 116.133 115.700 0.103 0.000 2.515 206 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 206 S C 2.203 177.135 174.600 0.554 0.000 0.987 206 S CA 1.072 59.444 58.200 0.286 0.000 0.936 206 S CB -0.281 62.957 63.200 0.064 0.000 0.766 206 S HN 0.409 nan 8.310 nan 0.000 0.528 207 G N 1.897 110.979 108.800 0.470 0.000 2.442 207 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 207 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 207 G C 1.288 176.395 174.900 0.345 0.000 1.141 207 G CA 0.812 46.225 45.100 0.522 0.000 0.763 207 G HN 0.429 nan 8.290 nan 0.000 0.554 208 M N -0.583 119.123 119.600 0.175 0.000 2.089 208 M HA -0.113 4.367 4.480 -0.000 0.000 0.257 208 M C 2.281 178.524 176.300 -0.095 0.000 1.071 208 M CA 1.694 56.955 55.300 -0.065 0.000 1.096 208 M CB -0.234 32.172 32.600 -0.324 0.000 1.330 208 M HN 0.322 nan 8.290 nan 0.000 0.403 209 F N -1.108 118.964 119.950 0.202 0.000 2.187 209 F HA -0.095 4.432 4.527 -0.000 0.000 0.295 209 F C 1.879 177.786 175.800 0.178 0.000 1.091 209 F CA 0.876 58.955 58.000 0.132 0.000 1.308 209 F CB -0.623 38.441 39.000 0.106 0.000 1.030 209 F HN 0.022 nan 8.300 nan 0.000 0.487 210 F N 0.900 121.062 119.950 0.353 0.000 2.065 210 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 210 F C 2.454 178.289 175.800 0.057 0.000 1.112 210 F CA 1.826 59.881 58.000 0.092 0.000 1.212 210 F CB -0.523 38.437 39.000 -0.066 0.000 0.975 210 F HN -0.185 nan 8.300 nan 0.000 0.476 211 K N -0.005 120.543 120.400 0.247 0.000 2.097 211 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 211 K C 2.010 178.671 176.600 0.100 0.000 1.050 211 K CA 1.202 57.569 56.287 0.132 0.000 0.938 211 K CB -0.155 32.400 32.500 0.091 0.000 0.718 211 K HN 0.278 nan 8.250 nan 0.000 0.442 212 Q N -0.136 119.710 119.800 0.078 0.000 2.234 212 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 212 Q C 0.935 176.962 176.000 0.044 0.000 0.980 212 Q CA 0.969 56.785 55.803 0.022 0.000 0.869 212 Q CB 0.110 28.778 28.738 -0.117 0.000 0.912 212 Q HN 0.314 nan 8.270 nan 0.000 0.436 213 L N -0.842 120.453 121.223 0.120 0.000 2.872 213 L HA 0.287 4.627 4.340 -0.000 0.000 0.245 213 L C 0.677 177.694 176.870 0.245 0.000 1.211 213 L CA -0.065 54.888 54.840 0.189 0.000 1.013 213 L CB 0.426 42.666 42.059 0.302 0.000 1.326 213 L HN 0.233 nan 8.230 nan 0.000 0.525 214 G N 0.901 109.791 108.800 0.150 0.000 2.198 214 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 214 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 214 G C -0.260 174.689 174.900 0.080 0.000 1.042 214 G CA 0.084 45.257 45.100 0.121 0.000 0.791 214 G HN 0.280 nan 8.290 nan 0.000 0.502 215 L N -1.070 120.191 121.223 0.063 0.000 2.388 215 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 215 L C 0.323 177.190 176.870 -0.005 0.000 0.998 215 L CA -1.250 53.591 54.840 0.003 0.000 0.817 215 L CB 1.838 43.889 42.059 -0.013 0.000 1.338 215 L HN -0.045 nan 8.230 nan 0.000 0.414 216 N N 0.479 119.122 118.700 -0.096 0.000 2.235 216 N HA 0.100 4.840 4.740 -0.000 0.000 0.209 216 N C -0.333 175.023 175.510 -0.258 0.000 1.122 216 N CA -0.020 52.956 53.050 -0.122 0.000 0.845 216 N CB 0.134 38.563 38.487 -0.096 0.000 1.004 216 N HN 0.517 nan 8.380 nan 0.000 0.499 217 N N 1.347 119.758 118.700 -0.482 0.000 2.411 217 N HA 0.096 4.835 4.740 -0.000 0.000 0.265 217 N C -0.159 174.938 175.510 -0.688 0.000 1.266 217 N CA 0.318 52.838 53.050 -0.883 0.000 0.889 217 N CB 0.941 38.274 38.487 -1.923 0.000 1.069 217 N HN 0.143 nan 8.380 nan 0.000 0.476 218 A N 2.972 125.471 122.820 -0.536 0.000 2.306 218 A HA 0.734 5.054 4.320 -0.000 0.000 0.330 218 A C -0.864 176.423 177.584 -0.495 0.000 1.146 218 A CA -0.513 51.349 52.037 -0.292 0.000 0.827 218 A CB 0.613 19.523 19.000 -0.150 0.000 1.178 218 A HN 0.555 nan 8.150 nan 0.000 0.490 219 F N 0.147 120.081 119.950 -0.027 0.000 2.520 219 F HA 0.558 5.085 4.527 -0.000 0.000 0.322 219 F C -0.301 175.461 175.800 -0.064 0.000 1.103 219 F CA -0.573 57.407 58.000 -0.033 0.000 0.926 219 F CB 2.125 41.125 39.000 0.000 0.000 1.154 219 F HN 0.432 nan 8.300 nan 0.000 0.453 220 L N 6.643 127.873 121.223 0.011 0.000 2.298 220 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 220 L C -2.491 174.235 176.870 -0.240 0.000 1.013 220 L CA -2.088 52.682 54.840 -0.118 0.000 0.824 220 L CB 1.322 43.319 42.059 -0.103 0.000 1.221 220 L HN 0.231 nan 8.230 nan 0.000 0.418 221 P HA 0.083 nan 4.420 nan 0.000 0.271 221 P C -1.158 175.962 177.300 -0.299 0.000 1.216 221 P CA -0.078 62.654 63.100 -0.612 0.000 0.771 221 P CB 1.307 32.273 31.700 -1.224 0.000 0.864 222 V N 4.245 124.088 119.914 -0.119 0.000 2.349 222 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 222 V C 0.696 176.749 176.094 -0.068 0.000 1.014 222 V CA -0.783 61.506 62.300 -0.019 0.000 0.826 222 V CB 1.048 33.001 31.823 0.216 0.000 1.009 222 V HN 0.521 nan 8.190 nan 0.000 0.431 223 K N 3.195 123.548 120.400 -0.079 0.000 2.350 223 K HA 0.517 4.837 4.320 -0.000 0.000 0.279 223 K C 0.269 176.843 176.600 -0.043 0.000 1.027 223 K CA 0.051 56.307 56.287 -0.053 0.000 0.969 223 K CB 1.024 33.506 32.500 -0.029 0.000 0.954 223 K HN 0.855 nan 8.250 nan 0.000 0.474 224 G N 3.512 112.291 108.800 -0.035 0.000 2.609 224 G HA2 0.285 4.245 3.960 -0.000 0.000 0.308 224 G HA3 0.285 4.245 3.960 -0.000 0.000 0.308 224 G C -1.413 173.446 174.900 -0.069 0.000 1.369 224 G CA -0.567 44.502 45.100 -0.052 0.000 0.958 224 G HN 0.657 nan 8.290 nan 0.000 0.499 225 E N 0.657 120.784 120.200 -0.122 0.000 2.166 225 E HA 0.553 4.903 4.350 -0.000 0.000 0.275 225 E C -0.605 175.796 176.600 -0.331 0.000 0.941 225 E CA -0.413 55.874 56.400 -0.188 0.000 0.784 225 E CB 1.876 31.498 29.700 -0.130 0.000 1.115 225 E HN 0.492 nan 8.360 nan 0.000 0.399 226 C N 2.352 121.293 119.300 -0.599 0.000 3.044 226 C HA 0.770 5.230 4.460 -0.000 0.000 0.315 226 C C -1.131 173.239 174.990 -1.033 0.000 1.320 226 C CA -0.848 57.664 59.018 -0.844 0.000 1.582 226 C CB 0.582 27.658 27.740 -1.106 0.000 2.039 226 C HN 0.773 nan 8.230 nan 0.000 0.466 227 L N 0.188 120.926 121.223 -0.809 0.000 2.409 227 L HA 0.988 5.328 4.340 -0.000 0.000 0.255 227 L C -0.402 176.323 176.870 -0.242 0.000 1.027 227 L CA -0.237 54.309 54.840 -0.491 0.000 0.834 227 L CB 1.770 43.727 42.059 -0.171 0.000 1.426 227 L HN 0.722 nan 8.230 nan 0.000 0.411 228 S N 0.039 115.777 115.700 0.064 0.000 2.542 228 S HA 0.949 5.419 4.470 -0.000 0.000 0.293 228 S C -0.302 174.275 174.600 -0.038 0.000 1.089 228 S CA -0.160 58.081 58.200 0.068 0.000 0.961 228 S CB 1.676 64.966 63.200 0.149 0.000 1.062 228 S HN 1.475 nan 8.310 nan 0.000 0.483 229 V N -2.154 117.701 119.914 -0.098 0.000 3.158 229 V HA 0.782 4.902 4.120 -0.000 0.000 0.315 229 V C -1.543 174.415 176.094 -0.227 0.000 1.148 229 V CA -1.516 60.732 62.300 -0.087 0.000 1.042 229 V CB 0.812 32.639 31.823 0.006 0.000 1.101 229 V HN 0.982 nan 8.190 nan 0.000 0.448 230 W N 1.213 122.541 121.300 0.046 0.000 2.349 230 W HA 0.554 5.214 4.660 -0.000 0.000 0.309 230 W C 0.213 176.741 176.519 0.016 0.000 1.083 230 W CA -0.053 57.312 57.345 0.033 0.000 1.224 230 W CB 1.025 30.502 29.460 0.028 0.000 1.256 230 W HN 0.697 nan 8.180 nan 0.000 0.461 231 N N 2.846 121.687 118.700 0.235 0.000 2.767 231 N HA 0.067 4.807 4.740 -0.000 0.000 0.238 231 N C 0.072 175.664 175.510 0.136 0.000 1.083 231 N CA 0.165 53.292 53.050 0.129 0.000 0.964 231 N CB 0.283 38.811 38.487 0.069 0.000 1.252 231 N HN 0.332 nan 8.380 nan 0.000 0.512 232 D N 1.136 121.603 120.400 0.111 0.000 2.349 232 D HA 0.049 4.689 4.640 -0.000 0.000 0.214 232 D C -0.125 176.183 176.300 0.014 0.000 1.063 232 D CA 0.351 54.388 54.000 0.062 0.000 0.847 232 D CB 0.655 41.477 40.800 0.036 0.000 0.933 232 D HN 0.514 nan 8.370 nan 0.000 0.513 233 D N -0.507 119.883 120.400 -0.017 0.000 2.457 233 D HA 0.162 4.802 4.640 -0.000 0.000 0.254 233 D C 0.235 176.457 176.300 -0.131 0.000 1.097 233 D CA 0.018 53.983 54.000 -0.058 0.000 0.870 233 D CB 1.593 42.355 40.800 -0.063 0.000 1.253 233 D HN 0.075 nan 8.370 nan 0.000 0.500 234 I N 2.332 122.790 120.570 -0.186 0.000 2.474 234 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 234 I C -2.313 173.721 176.117 -0.139 0.000 1.005 234 I CA -2.351 58.735 61.300 -0.357 0.000 1.113 234 I CB 2.014 39.648 38.000 -0.609 0.000 1.289 234 I HN -0.265 nan 8.210 nan 0.000 0.436 235 P HA 0.305 nan 4.420 nan 0.000 0.276 235 P C -1.163 176.179 177.300 0.071 0.000 1.235 235 P CA -0.336 62.791 63.100 0.045 0.000 0.772 235 P CB 1.178 32.937 31.700 0.098 0.000 0.871 236 L N 3.260 124.529 121.223 0.078 0.000 2.596 236 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 236 L C 0.472 177.412 176.870 0.118 0.000 0.962 236 L CA 0.224 55.123 54.840 0.099 0.000 0.891 236 L CB 1.585 43.693 42.059 0.082 0.000 1.248 236 L HN 0.293 nan 8.230 nan 0.000 0.410 237 T N 0.945 115.569 114.554 0.116 0.000 3.038 237 T HA 0.238 4.588 4.350 -0.000 0.000 0.244 237 T C 0.456 175.231 174.700 0.124 0.000 1.016 237 T CA 0.220 62.415 62.100 0.159 0.000 1.098 237 T CB 0.149 69.082 68.868 0.110 0.000 0.954 237 T HN 0.308 nan 8.240 nan 0.000 0.469 238 K N 2.364 122.782 120.400 0.031 0.000 2.174 238 K HA 0.425 4.745 4.320 -0.000 0.000 0.275 238 K C -0.358 176.252 176.600 0.018 0.000 1.015 238 K CA -0.155 56.101 56.287 -0.051 0.000 0.933 238 K CB 0.888 33.197 32.500 -0.318 0.000 1.025 238 K HN -0.002 nan 8.250 nan 0.000 0.463 239 T N 3.524 118.087 114.554 0.015 0.000 2.888 239 T HA 0.124 4.474 4.350 -0.000 0.000 0.301 239 T C 0.100 174.898 174.700 0.163 0.000 1.001 239 T CA -0.163 61.977 62.100 0.066 0.000 1.147 239 T CB 0.060 68.961 68.868 0.056 0.000 0.931 239 T HN 0.238 nan 8.240 nan 0.000 0.541 240 L N 3.896 125.243 121.223 0.207 0.000 2.289 240 L HA 0.551 4.891 4.340 -0.000 0.000 0.285 240 L C -0.633 176.443 176.870 0.343 0.000 1.049 240 L CA -0.938 54.069 54.840 0.278 0.000 0.804 240 L CB 0.711 42.906 42.059 0.226 0.000 1.195 240 L HN 0.644 nan 8.230 nan 0.000 0.428 241 Y N 3.108 123.561 120.300 0.254 0.000 2.457 241 Y HA 0.477 5.027 4.550 -0.000 0.000 0.343 241 Y C -0.929 175.188 175.900 0.362 0.000 0.994 241 Y CA -0.600 57.664 58.100 0.274 0.000 1.031 241 Y CB 1.465 40.059 38.460 0.225 0.000 1.246 241 Y HN 0.554 nan 8.280 nan 0.000 0.449 242 H N 5.484 124.446 119.070 -0.179 0.000 3.099 242 H HA 0.179 4.735 4.556 -0.000 0.000 0.342 242 H C -1.085 174.123 175.328 -0.201 0.000 1.054 242 H CA -0.357 55.702 56.048 0.017 0.000 1.328 242 H CB 1.548 31.447 29.762 0.229 0.000 1.876 242 H HN 0.838 nan 8.280 nan 0.000 0.495 243 D N 4.456 124.568 120.400 -0.480 0.000 2.697 243 D HA -0.236 4.404 4.640 -0.000 0.000 0.235 243 D C 0.886 177.027 176.300 -0.265 0.000 1.167 243 D CA 1.849 55.614 54.000 -0.392 0.000 0.656 243 D CB -1.412 39.030 40.800 -0.596 0.000 1.025 243 D HN 1.088 nan 8.370 nan 0.000 0.419 244 A N -1.818 120.843 122.820 -0.265 0.000 3.396 244 A HA -0.318 4.002 4.320 -0.000 0.000 0.267 244 A C 1.090 178.542 177.584 -0.220 0.000 1.139 244 A CA 1.338 53.303 52.037 -0.120 0.000 1.115 244 A CB -2.118 16.905 19.000 0.038 0.000 1.133 244 A HN 0.787 nan 8.150 nan 0.000 0.920 245 C N -0.780 118.269 119.300 -0.419 0.000 2.358 245 C HA 0.853 5.313 4.460 -0.000 0.000 0.354 245 C C -0.092 174.707 174.990 -0.319 0.000 1.183 245 C CA 0.155 58.943 59.018 -0.383 0.000 2.150 245 C CB 0.782 28.337 27.740 -0.308 0.000 2.361 245 C HN 1.063 nan 8.230 nan 0.000 0.535 246 Y N -0.975 119.226 120.300 -0.164 0.000 2.592 246 Y HA 0.798 5.348 4.550 -0.000 0.000 0.334 246 Y C -1.240 174.645 175.900 -0.025 0.000 1.136 246 Y CA -1.565 56.502 58.100 -0.055 0.000 1.042 246 Y CB 0.545 39.027 38.460 0.036 0.000 1.325 246 Y HN 0.474 nan 8.280 nan 0.000 0.457 247 I N 3.270 123.955 120.570 0.192 0.000 2.439 247 I HA 0.490 4.660 4.170 -0.000 0.000 0.283 247 I C -1.211 174.970 176.117 0.107 0.000 1.023 247 I CA -1.028 60.340 61.300 0.113 0.000 1.100 247 I CB 1.931 39.973 38.000 0.071 0.000 1.238 247 I HN 0.500 nan 8.210 nan 0.000 0.445 248 V N 8.426 128.374 119.914 0.057 0.000 2.357 248 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 248 V C -2.213 173.788 176.094 -0.156 0.000 1.018 248 V CA -1.739 60.487 62.300 -0.123 0.000 0.841 248 V CB 1.698 33.373 31.823 -0.247 0.000 0.991 248 V HN 0.504 nan 8.190 nan 0.000 0.437 249 P HA 0.341 nan 4.420 nan 0.000 0.282 249 P C -0.426 176.898 177.300 0.041 0.000 1.274 249 P CA -0.290 62.799 63.100 -0.019 0.000 0.770 249 P CB 0.792 32.529 31.700 0.061 0.000 0.867 250 R N 2.558 123.107 120.500 0.082 0.000 2.553 250 R HA 0.257 4.597 4.340 -0.000 0.000 0.263 250 R C 1.325 177.762 176.300 0.228 0.000 1.066 250 R CA -0.704 55.503 56.100 0.179 0.000 1.135 250 R CB 0.861 31.207 30.300 0.076 0.000 1.148 250 R HN 0.407 nan 8.270 nan 0.000 0.558 251 K N 0.315 120.845 120.400 0.217 0.000 2.555 251 K HA -0.041 4.279 4.320 -0.000 0.000 0.193 251 K C 1.355 178.016 176.600 0.101 0.000 1.032 251 K CA 0.960 57.325 56.287 0.130 0.000 1.004 251 K CB 0.190 32.725 32.500 0.059 0.000 0.804 251 K HN 0.505 nan 8.250 nan 0.000 0.496 252 S N -1.070 114.701 115.700 0.119 0.000 2.535 252 S HA 0.188 4.658 4.470 -0.000 0.000 0.214 252 S C 1.461 176.215 174.600 0.256 0.000 0.980 252 S CA 0.116 58.414 58.200 0.163 0.000 0.907 252 S CB 0.554 63.838 63.200 0.140 0.000 0.790 252 S HN 0.380 nan 8.310 nan 0.000 0.510 253 G N 1.565 110.480 108.800 0.193 0.000 2.176 253 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 253 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 253 G C 0.162 175.170 174.900 0.179 0.000 0.979 253 G CA -0.177 45.062 45.100 0.232 0.000 0.641 253 G HN 0.547 nan 8.290 nan 0.000 0.530 254 R N -0.237 120.242 120.500 -0.036 0.000 2.641 254 R HA 0.601 4.941 4.340 -0.000 0.000 0.269 254 R C 0.298 176.543 176.300 -0.091 0.000 1.074 254 R CA -0.076 55.864 56.100 -0.267 0.000 1.133 254 R CB 0.510 30.540 30.300 -0.451 0.000 1.029 254 R HN 0.273 nan 8.270 nan 0.000 0.488 255 L N 2.093 123.264 121.223 -0.088 0.000 2.322 255 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 255 L C -0.471 176.392 176.870 -0.011 0.000 1.014 255 L CA -1.080 53.742 54.840 -0.030 0.000 0.815 255 L CB 1.918 43.973 42.059 -0.006 0.000 1.247 255 L HN 0.265 nan 8.230 nan 0.000 0.421 256 V N 4.045 123.978 119.914 0.032 0.000 2.407 256 V HA 0.375 4.495 4.120 -0.000 0.000 0.278 256 V C 0.020 176.175 176.094 0.101 0.000 1.037 256 V CA -0.468 61.908 62.300 0.127 0.000 0.900 256 V CB 1.902 33.842 31.823 0.195 0.000 0.983 256 V HN 0.439 nan 8.190 nan 0.000 0.459 257 V N 4.255 124.161 119.914 -0.013 0.000 2.487 257 V HA 0.979 5.099 4.120 -0.000 0.000 0.298 257 V C 0.426 176.294 176.094 -0.375 0.000 1.028 257 V CA 0.056 62.260 62.300 -0.160 0.000 0.860 257 V CB 1.501 33.235 31.823 -0.150 0.000 0.991 257 V HN 1.060 nan 8.190 nan 0.000 0.427 258 G N 2.688 111.020 108.800 -0.781 0.000 2.600 258 G HA2 0.916 4.875 3.960 -0.000 0.000 0.293 258 G HA3 0.916 4.875 3.960 -0.000 0.000 0.293 258 G C -1.492 172.735 174.900 -1.123 0.000 1.408 258 G CA 0.011 44.551 45.100 -0.932 0.000 0.782 258 G HN 1.232 nan 8.290 nan 0.000 0.482 259 A N -0.585 121.860 122.820 -0.624 0.000 2.612 259 A HA 0.899 5.219 4.320 -0.000 0.000 0.293 259 A C 0.143 177.606 177.584 -0.203 0.000 1.075 259 A CA 0.213 52.042 52.037 -0.347 0.000 0.680 259 A CB 0.876 19.762 19.000 -0.191 0.000 1.279 259 A HN 2.028 nan 8.150 nan 0.000 0.411 260 T N -0.286 114.173 114.554 -0.160 0.000 2.813 260 T HA 0.587 4.937 4.350 -0.000 0.000 0.297 260 T C 0.186 174.843 174.700 -0.072 0.000 1.036 260 T CA -0.208 61.828 62.100 -0.107 0.000 1.044 260 T CB 0.280 69.092 68.868 -0.093 0.000 0.993 260 T HN 0.507 nan 8.240 nan 0.000 0.535 261 M N 1.919 121.491 119.600 -0.045 0.000 2.093 261 M HA 0.362 4.842 4.480 -0.000 0.000 0.297 261 M C -0.761 175.533 176.300 -0.009 0.000 0.938 261 M CA -0.419 54.874 55.300 -0.012 0.000 0.920 261 M CB 1.901 34.514 32.600 0.023 0.000 1.517 261 M HN 0.711 nan 8.290 nan 0.000 0.427 262 K N 4.327 124.720 120.400 -0.012 0.000 2.626 262 K HA 0.400 4.720 4.320 -0.000 0.000 0.223 262 K C -2.630 173.955 176.600 -0.025 0.000 0.992 262 K CA -1.434 54.843 56.287 -0.016 0.000 1.024 262 K CB 1.773 34.261 32.500 -0.020 0.000 1.225 262 K HN 0.263 nan 8.250 nan 0.000 0.498 263 P HA 0.074 nan 4.420 nan 0.000 0.276 263 P C 0.665 177.933 177.300 -0.054 0.000 1.230 263 P CA 0.479 63.557 63.100 -0.037 0.000 0.776 263 P CB 1.305 32.992 31.700 -0.020 0.000 0.888 264 G N 1.750 110.483 108.800 -0.113 0.000 2.176 264 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 264 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 264 G C -0.026 174.848 174.900 -0.042 0.000 0.979 264 G CA 0.034 45.089 45.100 -0.075 0.000 0.641 264 G HN 0.656 nan 8.290 nan 0.000 0.530 265 D N -0.509 119.841 120.400 -0.084 0.000 2.317 265 D HA 0.446 5.086 4.640 -0.000 0.000 0.234 265 D C 0.620 176.898 176.300 -0.037 0.000 1.112 265 D CA -0.782 53.223 54.000 0.009 0.000 0.840 265 D CB 0.367 41.177 40.800 0.017 0.000 1.078 265 D HN 0.273 nan 8.370 nan 0.000 0.486 266 W N 2.220 123.545 121.300 0.042 0.000 3.278 266 W HA 0.068 4.728 4.660 -0.000 0.000 0.308 266 W C 1.073 177.649 176.519 0.094 0.000 1.253 266 W CA -0.323 57.056 57.345 0.056 0.000 1.759 266 W CB 0.118 29.621 29.460 0.073 0.000 1.093 266 W HN 0.303 nan 8.180 nan 0.000 0.648 267 S N 0.019 115.875 115.700 0.260 0.000 2.564 267 S HA 0.155 4.625 4.470 -0.000 0.000 0.278 267 S C 0.458 175.168 174.600 0.182 0.000 1.333 267 S CA -0.326 57.999 58.200 0.207 0.000 1.048 267 S CB 1.506 64.796 63.200 0.150 0.000 0.900 267 S HN 0.300 nan 8.310 nan 0.000 0.505 268 E N 0.697 121.012 120.200 0.191 0.000 2.548 268 E HA 0.190 4.540 4.350 -0.000 0.000 0.206 268 E C -0.627 176.075 176.600 0.170 0.000 1.005 268 E CA -0.102 56.411 56.400 0.188 0.000 0.951 268 E CB 0.775 30.609 29.700 0.222 0.000 1.035 268 E HN 0.699 nan 8.360 nan 0.000 0.470 269 T N 1.612 116.260 114.554 0.156 0.000 2.887 269 T HA 0.369 4.719 4.350 -0.000 0.000 0.288 269 T C -2.687 172.101 174.700 0.146 0.000 1.021 269 T CA -1.802 60.403 62.100 0.174 0.000 1.000 269 T CB 1.819 70.795 68.868 0.180 0.000 1.034 269 T HN -0.161 nan 8.240 nan 0.000 0.467 270 P HA 0.202 nan 4.420 nan 0.000 0.268 270 P C -0.696 176.623 177.300 0.031 0.000 1.205 270 P CA -0.313 62.835 63.100 0.080 0.000 0.771 270 P CB 0.286 32.044 31.700 0.097 0.000 0.858 271 D N 1.477 121.874 120.400 -0.005 0.000 2.387 271 D HA 0.127 4.767 4.640 -0.000 0.000 0.255 271 D C 1.110 177.368 176.300 -0.070 0.000 1.081 271 D CA -0.717 53.265 54.000 -0.029 0.000 0.994 271 D CB 0.339 41.132 40.800 -0.011 0.000 1.127 271 D HN 0.172 nan 8.370 nan 0.000 0.513 272 L N 0.316 121.493 121.223 -0.076 0.000 2.042 272 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 272 L C 2.147 178.967 176.870 -0.083 0.000 1.076 272 L CA 2.250 57.033 54.840 -0.096 0.000 0.749 272 L CB -0.701 41.311 42.059 -0.080 0.000 0.893 272 L HN 0.659 nan 8.230 nan 0.000 0.432 273 G N -1.148 107.615 108.800 -0.062 0.000 2.418 273 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 273 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 273 G C 1.446 176.306 174.900 -0.067 0.000 1.158 273 G CA 0.576 45.642 45.100 -0.057 0.000 0.771 273 G HN 0.569 nan 8.290 nan 0.000 0.545 274 G N 1.242 110.001 108.800 -0.067 0.000 2.545 274 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 274 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 274 G C 1.812 176.650 174.900 -0.104 0.000 1.218 274 G CA 0.966 46.018 45.100 -0.079 0.000 0.787 274 G HN 0.408 nan 8.290 nan 0.000 0.571 275 L N 0.195 121.350 121.223 -0.113 0.000 2.042 275 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 275 L C 2.803 179.603 176.870 -0.116 0.000 1.076 275 L CA 1.612 56.374 54.840 -0.130 0.000 0.749 275 L CB -0.496 41.471 42.059 -0.154 0.000 0.893 275 L HN 0.372 nan 8.230 nan 0.000 0.432 276 E N 0.305 120.444 120.200 -0.101 0.000 2.097 276 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 276 E C 2.260 178.809 176.600 -0.085 0.000 1.000 276 E CA 1.895 58.244 56.400 -0.085 0.000 0.804 276 E CB 0.068 29.725 29.700 -0.071 0.000 0.740 276 E HN 0.570 nan 8.360 nan 0.000 0.454 277 S N -0.573 115.074 115.700 -0.090 0.000 2.414 277 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 277 S C 2.096 176.628 174.600 -0.112 0.000 1.022 277 S CA 0.809 58.955 58.200 -0.091 0.000 0.958 277 S CB -0.107 63.043 63.200 -0.084 0.000 0.797 277 S HN 0.121 nan 8.310 nan 0.000 0.493 278 V N 2.218 122.053 119.914 -0.132 0.000 2.358 278 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 278 V C 2.629 178.637 176.094 -0.143 0.000 1.047 278 V CA 2.204 64.404 62.300 -0.167 0.000 1.035 278 V CB -0.746 30.956 31.823 -0.202 0.000 0.658 278 V HN 0.496 nan 8.190 nan 0.000 0.452 279 M N -0.393 119.138 119.600 -0.115 0.000 2.132 279 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 279 M C 2.306 178.560 176.300 -0.076 0.000 1.065 279 M CA 1.975 57.221 55.300 -0.089 0.000 1.122 279 M CB -0.504 32.052 32.600 -0.073 0.000 1.365 279 M HN 0.221 nan 8.290 nan 0.000 0.411 280 K N 0.944 121.298 120.400 -0.077 0.000 2.009 280 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 280 K C 2.060 178.612 176.600 -0.081 0.000 1.049 280 K CA 1.787 58.032 56.287 -0.069 0.000 0.929 280 K CB -0.044 32.416 32.500 -0.067 0.000 0.714 280 K HN -0.081 nan 8.250 nan 0.000 0.440 281 K N 0.677 121.017 120.400 -0.100 0.000 2.032 281 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 281 K C 1.809 178.348 176.600 -0.102 0.000 1.048 281 K CA 1.726 57.944 56.287 -0.114 0.000 0.927 281 K CB -0.607 31.812 32.500 -0.135 0.000 0.712 281 K HN 0.299 nan 8.250 nan 0.000 0.441 282 A N 0.693 123.455 122.820 -0.095 0.000 1.940 282 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 282 A C 1.963 179.532 177.584 -0.026 0.000 1.176 282 A CA 1.986 53.984 52.037 -0.065 0.000 0.631 282 A CB -0.474 18.481 19.000 -0.075 0.000 0.814 282 A HN 0.404 nan 8.150 nan 0.000 0.446 283 K N -0.519 119.863 120.400 -0.030 0.000 2.097 283 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 283 K C 2.177 178.779 176.600 0.005 0.000 1.050 283 K CA 1.706 57.990 56.287 -0.006 0.000 0.938 283 K CB -0.379 32.114 32.500 -0.012 0.000 0.718 283 K HN 0.738 nan 8.250 nan 0.000 0.442 284 T N -0.939 113.594 114.554 -0.034 0.000 2.881 284 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 284 T C 1.825 176.551 174.700 0.044 0.000 1.068 284 T CA 1.087 63.154 62.100 -0.055 0.000 1.131 284 T CB -0.097 68.642 68.868 -0.215 0.000 0.871 284 T HN 0.084 nan 8.240 nan 0.000 0.479 285 M N -0.160 119.482 119.600 0.069 0.000 2.447 285 M HA 0.428 4.908 4.480 -0.000 0.000 0.266 285 M C 0.852 177.253 176.300 0.169 0.000 1.120 285 M CA 0.725 56.149 55.300 0.208 0.000 1.166 285 M CB 0.518 33.211 32.600 0.155 0.000 1.349 285 M HN 0.139 nan 8.290 nan 0.000 0.463 286 L N 0.760 122.049 121.223 0.110 0.000 2.514 286 L HA 0.281 4.621 4.340 -0.000 0.000 0.257 286 L C -2.239 174.685 176.870 0.090 0.000 1.101 286 L CA -1.567 53.339 54.840 0.110 0.000 0.911 286 L CB 1.369 43.488 42.059 0.099 0.000 1.162 286 L HN -0.123 nan 8.230 nan 0.000 0.477 287 P HA -0.222 nan 4.420 nan 0.000 0.216 287 P C 1.445 178.789 177.300 0.074 0.000 1.154 287 P CA 1.742 64.888 63.100 0.075 0.000 0.865 287 P CB 0.297 32.044 31.700 0.078 0.000 0.789 288 A N -0.944 121.941 122.820 0.107 0.000 2.131 288 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 288 A C 2.126 179.728 177.584 0.031 0.000 1.158 288 A CA 1.049 53.132 52.037 0.077 0.000 0.665 288 A CB -1.714 17.332 19.000 0.076 0.000 0.795 288 A HN 0.226 nan 8.150 nan 0.000 0.460 289 I N 0.159 120.749 120.570 0.033 0.000 2.756 289 I HA -0.289 3.881 4.170 -0.000 0.000 0.262 289 I C 2.619 178.746 176.117 0.017 0.000 1.225 289 I CA 1.520 62.831 61.300 0.019 0.000 1.472 289 I CB -0.204 37.805 38.000 0.015 0.000 1.094 289 I HN 0.713 nan 8.210 nan 0.000 0.454 290 Q N -0.080 119.731 119.800 0.019 0.000 2.291 290 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 290 Q C 0.970 176.982 176.000 0.020 0.000 0.976 290 Q CA 1.421 57.233 55.803 0.015 0.000 0.875 290 Q CB -0.332 28.415 28.738 0.014 0.000 0.927 290 Q HN 0.438 nan 8.270 nan 0.000 0.450 291 N N -0.058 118.657 118.700 0.024 0.000 2.336 291 N HA 0.169 4.909 4.740 -0.000 0.000 0.189 291 N C -0.163 175.367 175.510 0.035 0.000 1.113 291 N CA 0.335 53.401 53.050 0.027 0.000 0.858 291 N CB 0.266 38.768 38.487 0.025 0.000 0.970 291 N HN 0.349 nan 8.380 nan 0.000 0.471 292 M N 0.679 120.303 119.600 0.039 0.000 2.249 292 M HA 0.185 4.665 4.480 -0.000 0.000 0.351 292 M C 0.227 176.579 176.300 0.087 0.000 1.180 292 M CA -0.265 55.074 55.300 0.064 0.000 1.127 292 M CB 1.165 33.799 32.600 0.057 0.000 1.546 292 M HN -0.323 nan 8.290 nan 0.000 0.461 293 K N 1.726 122.207 120.400 0.135 0.000 2.368 293 K HA 0.261 4.581 4.320 -0.000 0.000 0.282 293 K C -0.857 175.855 176.600 0.187 0.000 1.035 293 K CA -0.265 56.120 56.287 0.163 0.000 0.973 293 K CB 0.591 33.208 32.500 0.195 0.000 0.957 293 K HN 0.400 nan 8.250 nan 0.000 0.474 294 V N 3.045 123.045 119.914 0.143 0.000 2.740 294 V HA -0.052 4.068 4.120 -0.000 0.000 0.303 294 V C 0.779 176.982 176.094 0.183 0.000 1.054 294 V CA 0.285 62.664 62.300 0.132 0.000 1.106 294 V CB 1.167 33.059 31.823 0.115 0.000 0.957 294 V HN 0.897 nan 8.190 nan 0.000 0.486 295 D N 2.569 123.043 120.400 0.124 0.000 3.136 295 D HA 0.215 4.855 4.640 -0.000 0.000 0.254 295 D C 0.690 177.075 176.300 0.141 0.000 1.563 295 D CA 0.340 54.411 54.000 0.119 0.000 1.225 295 D CB 0.750 41.445 40.800 -0.174 0.000 1.079 295 D HN 0.517 nan 8.370 nan 0.000 0.314 296 R N -0.700 119.888 120.500 0.147 0.000 2.912 296 R HA 0.543 4.883 4.340 -0.000 0.000 0.262 296 R C -1.083 175.414 176.300 0.330 0.000 1.057 296 R CA -0.845 55.355 56.100 0.167 0.000 0.981 296 R CB 1.905 32.258 30.300 0.088 0.000 1.201 296 R HN 0.248 nan 8.270 nan 0.000 0.484 297 F N -0.833 119.289 119.950 0.287 0.000 2.578 297 F HA 0.804 5.331 4.527 -0.000 0.000 0.311 297 F C -1.174 174.808 175.800 0.303 0.000 1.094 297 F CA -1.082 56.982 58.000 0.106 0.000 0.923 297 F CB 1.195 40.194 39.000 -0.002 0.000 1.230 297 F HN 0.752 nan 8.300 nan 0.000 0.450 298 W N 1.781 123.138 121.300 0.095 0.000 2.937 298 W HA 0.906 5.566 4.660 -0.000 0.000 0.360 298 W C -2.017 174.545 176.519 0.072 0.000 1.215 298 W CA -1.503 55.861 57.345 0.031 0.000 1.183 298 W CB 0.887 30.308 29.460 -0.065 0.000 1.458 298 W HN 0.907 nan 8.180 nan 0.000 0.574 299 A N 0.760 123.731 122.820 0.252 0.000 2.569 299 A HA 1.011 5.331 4.320 -0.000 0.000 0.290 299 A C -0.644 177.077 177.584 0.227 0.000 1.136 299 A CA -0.452 51.667 52.037 0.137 0.000 0.710 299 A CB 1.389 20.446 19.000 0.096 0.000 1.303 299 A HN 2.004 nan 8.150 nan 0.000 0.413 300 G N -0.671 108.219 108.800 0.150 0.000 2.698 300 G HA2 0.561 4.521 3.960 -0.000 0.000 0.293 300 G HA3 0.561 4.521 3.960 -0.000 0.000 0.293 300 G C -1.595 173.343 174.900 0.063 0.000 1.437 300 G CA -0.676 44.513 45.100 0.148 0.000 0.852 300 G HN 0.740 nan 8.290 nan 0.000 0.499 301 L N 1.642 122.887 121.223 0.037 0.000 2.264 301 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 301 L C 0.681 177.490 176.870 -0.101 0.000 1.039 301 L CA -0.752 54.034 54.840 -0.090 0.000 0.829 301 L CB 1.044 42.973 42.059 -0.217 0.000 1.211 301 L HN 0.361 nan 8.230 nan 0.000 0.427 302 R N 4.138 124.582 120.500 -0.093 0.000 2.489 302 R HA 0.144 4.484 4.340 -0.000 0.000 0.287 302 R C -2.180 174.123 176.300 0.006 0.000 1.053 302 R CA -1.428 54.630 56.100 -0.069 0.000 1.036 302 R CB 0.211 30.366 30.300 -0.241 0.000 0.966 302 R HN 0.311 nan 8.270 nan 0.000 0.432 303 P HA 0.080 nan 4.420 nan 0.000 0.256 303 P C -0.160 177.320 177.300 0.299 0.000 1.689 303 P CA -0.216 62.959 63.100 0.125 0.000 1.124 303 P CB 0.805 32.577 31.700 0.120 0.000 1.766 304 G N 2.771 111.705 108.800 0.224 0.000 2.527 304 G HA2 0.480 4.440 3.960 -0.000 0.000 0.248 304 G HA3 0.480 4.440 3.960 -0.000 0.000 0.248 304 G C -0.071 174.790 174.900 -0.066 0.000 1.231 304 G CA -0.095 45.037 45.100 0.052 0.000 0.838 304 G HN 0.450 nan 8.290 nan 0.000 0.570 305 T N -1.396 113.012 114.554 -0.242 0.000 2.907 305 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 305 T C 1.058 175.572 174.700 -0.311 0.000 1.066 305 T CA -0.933 60.971 62.100 -0.327 0.000 1.012 305 T CB 2.189 70.790 68.868 -0.446 0.000 1.184 305 T HN 0.387 nan 8.240 nan 0.000 0.522 306 K N 0.346 120.585 120.400 -0.268 0.000 2.103 306 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 306 K C 1.141 177.604 176.600 -0.227 0.000 1.048 306 K CA 2.129 58.286 56.287 -0.216 0.000 0.930 306 K CB -0.224 32.174 32.500 -0.170 0.000 0.716 306 K HN 0.803 nan 8.250 nan 0.000 0.444 307 D N -1.890 118.355 120.400 -0.259 0.000 2.369 307 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 307 D C 0.967 177.078 176.300 -0.315 0.000 1.077 307 D CA 0.470 54.317 54.000 -0.256 0.000 0.842 307 D CB 0.584 41.245 40.800 -0.231 0.000 0.947 307 D HN 0.226 nan 8.370 nan 0.000 0.509 308 G N -0.008 108.569 108.800 -0.372 0.000 2.179 308 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 308 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 308 G C 0.131 174.803 174.900 -0.380 0.000 0.977 308 G CA 0.284 45.135 45.100 -0.416 0.000 0.641 308 G HN 0.470 nan 8.290 nan 0.000 0.533 309 K N 1.052 121.210 120.400 -0.403 0.000 2.221 309 K HA 0.576 4.896 4.320 -0.000 0.000 0.243 309 K C -2.303 174.105 176.600 -0.320 0.000 0.968 309 K CA -2.061 54.025 56.287 -0.334 0.000 0.846 309 K CB 2.432 34.746 32.500 -0.310 0.000 1.141 309 K HN 0.033 nan 8.250 nan 0.000 0.434 310 P HA 0.026 nan 4.420 nan 0.000 0.275 310 P C -1.170 175.912 177.300 -0.362 0.000 1.266 310 P CA -0.079 62.809 63.100 -0.353 0.000 0.793 310 P CB 0.343 31.657 31.700 -0.644 0.000 1.074 311 Y N -0.015 120.322 120.300 0.061 0.000 2.356 311 Y HA 0.483 5.033 4.550 -0.000 0.000 0.334 311 Y C 0.456 176.473 175.900 0.194 0.000 0.958 311 Y CA -0.480 57.719 58.100 0.165 0.000 1.196 311 Y CB 0.835 39.439 38.460 0.241 0.000 1.137 311 Y HN 0.015 nan 8.280 nan 0.000 0.485 312 I N 3.907 124.656 120.570 0.298 0.000 2.521 312 I HA 0.742 4.912 4.170 -0.000 0.000 0.277 312 I C 0.231 176.502 176.117 0.256 0.000 1.054 312 I CA -0.336 61.095 61.300 0.219 0.000 1.117 312 I CB 1.155 39.159 38.000 0.007 0.000 1.217 312 I HN 0.793 nan 8.210 nan 0.000 0.469 313 G N 4.607 113.576 108.800 0.283 0.000 2.327 313 G HA2 0.250 4.210 3.960 -0.000 0.000 0.291 313 G HA3 0.250 4.210 3.960 -0.000 0.000 0.291 313 G C -1.348 173.715 174.900 0.272 0.000 1.290 313 G CA -1.149 44.098 45.100 0.246 0.000 0.857 313 G HN 0.387 nan 8.290 nan 0.000 0.520 314 R N 0.129 120.766 120.500 0.228 0.000 2.582 314 R HA 0.269 4.609 4.340 -0.000 0.000 0.271 314 R C 0.071 176.566 176.300 0.326 0.000 1.078 314 R CA -0.760 55.481 56.100 0.236 0.000 1.127 314 R CB 0.459 30.869 30.300 0.183 0.000 1.038 314 R HN 0.592 nan 8.270 nan 0.000 0.500 315 H N 4.842 124.068 119.070 0.260 0.000 3.070 315 H HA 0.005 4.561 4.556 -0.000 0.000 0.313 315 H C -1.486 173.933 175.328 0.152 0.000 0.997 315 H CA -1.744 54.467 56.048 0.271 0.000 1.438 315 H CB 1.009 30.913 29.762 0.236 0.000 1.455 315 H HN 0.382 nan 8.280 nan 0.000 0.575 316 P HA -0.109 nan 4.420 nan 0.000 0.226 316 P C 0.244 177.700 177.300 0.259 0.000 1.146 316 P CA 1.190 64.434 63.100 0.239 0.000 0.773 316 P CB 0.412 32.190 31.700 0.130 0.000 0.772 317 E N -1.396 119.045 120.200 0.401 0.000 2.583 317 E HA 0.108 4.458 4.350 -0.000 0.000 0.213 317 E C -0.283 176.283 176.600 -0.056 0.000 0.989 317 E CA -0.049 56.423 56.400 0.120 0.000 0.991 317 E CB 0.426 30.187 29.700 0.101 0.000 1.040 317 E HN -0.010 nan 8.360 nan 0.000 0.481 318 D N -0.892 119.481 120.400 -0.046 0.000 2.419 318 D HA 0.105 4.745 4.640 -0.000 0.000 0.219 318 D C -0.002 176.311 176.300 0.022 0.000 1.349 318 D CA -0.112 53.831 54.000 -0.096 0.000 0.964 318 D CB 1.119 41.743 40.800 -0.293 0.000 1.463 318 D HN -0.248 nan 8.370 nan 0.000 0.573 319 S N 1.906 117.632 115.700 0.045 0.000 2.500 319 S HA -0.069 4.401 4.470 -0.000 0.000 0.239 319 S C 1.669 176.334 174.600 0.108 0.000 0.989 319 S CA 0.822 59.076 58.200 0.090 0.000 0.951 319 S CB 0.140 63.395 63.200 0.091 0.000 0.759 319 S HN 0.422 nan 8.310 nan 0.000 0.523 320 R N -0.062 120.451 120.500 0.022 0.000 2.240 320 R HA 0.234 4.574 4.340 -0.000 0.000 0.203 320 R C -0.064 176.243 176.300 0.013 0.000 1.011 320 R CA 0.527 56.604 56.100 -0.038 0.000 1.007 320 R CB 0.142 30.339 30.300 -0.171 0.000 0.911 320 R HN 0.325 nan 8.270 nan 0.000 0.468 321 I N 1.593 122.156 120.570 -0.013 0.000 2.362 321 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 321 I C -0.893 175.137 176.117 -0.144 0.000 0.994 321 I CA -0.707 60.520 61.300 -0.122 0.000 1.158 321 I CB 1.515 39.443 38.000 -0.120 0.000 1.315 321 I HN -0.153 nan 8.210 nan 0.000 0.451 322 L N 6.351 127.387 121.223 -0.311 0.000 2.323 322 L HA 0.644 4.984 4.340 -0.000 0.000 0.265 322 L C -1.001 175.540 176.870 -0.547 0.000 1.012 322 L CA -0.348 54.359 54.840 -0.221 0.000 0.820 322 L CB 1.607 43.643 42.059 -0.039 0.000 1.334 322 L HN 0.272 nan 8.230 nan 0.000 0.427 323 F N 0.341 120.302 119.950 0.018 0.000 2.576 323 F HA 0.798 5.325 4.527 -0.000 0.000 0.313 323 F C -0.090 175.807 175.800 0.161 0.000 1.078 323 F CA -0.807 57.218 58.000 0.042 0.000 0.921 323 F CB 2.251 41.260 39.000 0.015 0.000 1.232 323 F HN 0.378 nan 8.300 nan 0.000 0.459 324 A N 2.136 125.178 122.820 0.371 0.000 2.872 324 A HA 0.838 5.158 4.320 -0.000 0.000 0.305 324 A C -1.232 176.590 177.584 0.396 0.000 1.171 324 A CA -0.132 52.106 52.037 0.334 0.000 0.782 324 A CB 0.336 19.476 19.000 0.234 0.000 1.329 324 A HN 1.282 nan 8.150 nan 0.000 0.432 325 A N -0.016 123.045 122.820 0.401 0.000 2.594 325 A HA 0.845 5.165 4.320 -0.000 0.000 0.296 325 A C 0.488 178.294 177.584 0.371 0.000 1.061 325 A CA -0.037 52.241 52.037 0.401 0.000 0.689 325 A CB 0.671 19.908 19.000 0.395 0.000 1.280 325 A HN 2.431 nan 8.150 nan 0.000 0.406 326 G N 1.057 110.061 108.800 0.340 0.000 2.151 326 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.156 326 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.156 326 G C -0.180 174.762 174.900 0.069 0.000 1.017 326 G CA 0.033 45.321 45.100 0.313 0.000 0.686 326 G HN 1.157 nan 8.290 nan 0.000 0.503 327 H N 0.337 119.534 119.070 0.211 0.000 3.109 327 H HA 0.274 4.830 4.556 -0.000 0.000 0.266 327 H C 1.242 176.712 175.328 0.237 0.000 1.334 327 H CA -0.157 56.013 56.048 0.203 0.000 1.456 327 H CB 0.467 30.314 29.762 0.140 0.000 1.587 327 H HN 0.230 nan 8.280 nan 0.000 0.500 328 F N 3.932 123.979 119.950 0.162 0.000 1.991 328 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 328 F C 1.826 177.698 175.800 0.120 0.000 1.225 328 F CA 1.649 59.713 58.000 0.107 0.000 1.187 328 F CB 0.146 39.185 39.000 0.064 0.000 0.954 328 F HN 0.264 nan 8.300 nan 0.000 0.510 329 R N 0.232 120.679 120.500 -0.088 0.000 2.359 329 R HA 0.101 4.441 4.340 -0.000 0.000 0.231 329 R C -0.186 176.128 176.300 0.023 0.000 0.913 329 R CA 0.677 56.673 56.100 -0.173 0.000 1.075 329 R CB -0.371 29.847 30.300 -0.136 0.000 1.087 329 R HN 0.514 nan 8.270 nan 0.000 0.515 330 N N -2.118 116.657 118.700 0.126 0.000 2.390 330 N HA 0.026 4.766 4.740 -0.000 0.000 0.259 330 N C 0.893 176.465 175.510 0.104 0.000 1.395 330 N CA -0.155 52.962 53.050 0.111 0.000 0.852 330 N CB 0.265 38.835 38.487 0.139 0.000 1.371 330 N HN -0.005 nan 8.380 nan 0.000 0.491 331 G N 0.536 109.396 108.800 0.100 0.000 2.470 331 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.220 331 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.220 331 G C 1.070 175.930 174.900 -0.067 0.000 1.121 331 G CA 0.706 45.792 45.100 -0.023 0.000 0.766 331 G HN 0.262 nan 8.290 nan 0.000 0.553 332 I N 0.308 120.877 120.570 -0.001 0.000 2.235 332 I HA 0.028 4.198 4.170 -0.000 0.000 0.241 332 I C 2.550 178.728 176.117 0.101 0.000 1.085 332 I CA 0.338 61.663 61.300 0.042 0.000 1.378 332 I CB -1.342 36.669 38.000 0.019 0.000 1.076 332 I HN 0.132 nan 8.210 nan 0.000 0.415 333 L N 1.381 122.619 121.223 0.024 0.000 2.021 333 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 333 L C 2.083 178.966 176.870 0.021 0.000 1.074 333 L CA 2.066 56.923 54.840 0.028 0.000 0.760 333 L CB -0.730 41.286 42.059 -0.071 0.000 0.889 333 L HN 0.184 nan 8.230 nan 0.000 0.433 334 L N -1.095 120.085 121.223 -0.072 0.000 2.592 334 L HA 0.138 4.478 4.340 -0.000 0.000 0.227 334 L C 2.367 179.111 176.870 -0.209 0.000 1.127 334 L CA 0.343 55.069 54.840 -0.189 0.000 0.884 334 L CB -0.662 41.373 42.059 -0.040 0.000 1.065 334 L HN 0.331 nan 8.230 nan 0.000 0.457 335 A N 1.481 124.218 122.820 -0.137 0.000 1.865 335 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 335 A C -0.140 177.361 177.584 -0.139 0.000 1.191 335 A CA 1.550 53.501 52.037 -0.144 0.000 0.623 335 A CB -1.550 17.434 19.000 -0.027 0.000 0.826 335 A HN 0.255 nan 8.150 nan 0.000 0.444 336 P HA -0.082 nan 4.420 nan 0.000 0.215 336 P C 1.737 178.857 177.300 -0.300 0.000 1.157 336 P CA 1.925 64.947 63.100 -0.129 0.000 0.863 336 P CB -0.136 31.372 31.700 -0.318 0.000 0.787 337 A N -0.897 121.674 122.820 -0.414 0.000 1.933 337 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 337 A C 2.183 179.708 177.584 -0.097 0.000 1.175 337 A CA 2.328 54.091 52.037 -0.457 0.000 0.628 337 A CB -1.898 16.403 19.000 -1.165 0.000 0.814 337 A HN 0.164 nan 8.150 nan 0.000 0.444 338 T N -0.253 114.283 114.554 -0.030 0.000 2.737 338 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 338 T C 2.013 176.728 174.700 0.026 0.000 1.038 338 T CA 1.389 63.568 62.100 0.131 0.000 1.144 338 T CB -0.698 68.243 68.868 0.120 0.000 0.866 338 T HN 0.565 nan 8.240 nan 0.000 0.434 339 G N 1.193 109.952 108.800 -0.069 0.000 2.440 339 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 339 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 339 G C 1.829 176.587 174.900 -0.236 0.000 1.154 339 G CA 0.942 46.014 45.100 -0.047 0.000 0.767 339 G HN 0.585 nan 8.290 nan 0.000 0.552 340 A N 0.269 122.787 122.820 -0.503 0.000 1.898 340 A HA 0.105 4.425 4.320 -0.000 0.000 0.216 340 A C 2.348 179.875 177.584 -0.095 0.000 1.181 340 A CA 1.647 53.416 52.037 -0.446 0.000 0.620 340 A CB -0.451 18.316 19.000 -0.389 0.000 0.819 340 A HN 0.407 nan 8.150 nan 0.000 0.442 341 L N -0.046 121.200 121.223 0.037 0.000 1.994 341 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 341 L C 2.169 179.092 176.870 0.088 0.000 1.071 341 L CA 1.647 56.572 54.840 0.142 0.000 0.745 341 L CB -0.493 41.717 42.059 0.252 0.000 0.892 341 L HN 0.324 nan 8.230 nan 0.000 0.431 342 I N -0.879 119.730 120.570 0.065 0.000 2.127 342 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 342 I C 2.741 178.863 176.117 0.009 0.000 1.075 342 I CA 1.794 63.121 61.300 0.046 0.000 1.334 342 I CB -1.513 36.511 38.000 0.040 0.000 1.040 342 I HN 0.379 nan 8.210 nan 0.000 0.405 343 S N 0.439 116.138 115.700 -0.002 0.000 2.359 343 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 343 S C 1.669 176.258 174.600 -0.019 0.000 1.035 343 S CA 1.766 59.958 58.200 -0.014 0.000 1.018 343 S CB -0.178 63.030 63.200 0.013 0.000 0.876 343 S HN 0.388 nan 8.310 nan 0.000 0.448 344 D N 1.187 121.588 120.400 0.002 0.000 2.117 344 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 344 D C 1.988 178.298 176.300 0.018 0.000 0.987 344 D CA 0.874 54.885 54.000 0.017 0.000 0.829 344 D CB -0.458 40.369 40.800 0.046 0.000 0.961 344 D HN 0.387 nan 8.370 nan 0.000 0.460 345 L N 0.438 121.678 121.223 0.029 0.000 2.083 345 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 345 L C 2.479 179.341 176.870 -0.014 0.000 1.083 345 L CA 0.701 55.560 54.840 0.033 0.000 0.752 345 L CB -0.220 41.876 42.059 0.061 0.000 0.899 345 L HN 0.021 nan 8.230 nan 0.000 0.433 346 I N -0.926 119.594 120.570 -0.084 0.000 2.500 346 I HA -0.213 3.957 4.170 -0.000 0.000 0.252 346 I C 2.067 178.067 176.117 -0.195 0.000 1.142 346 I CA 0.780 61.927 61.300 -0.254 0.000 1.451 346 I CB 0.010 37.795 38.000 -0.360 0.000 1.093 346 I HN 0.268 nan 8.210 nan 0.000 0.430 347 M N 0.168 119.715 119.600 -0.087 0.000 2.618 347 M HA 0.052 4.532 4.480 -0.000 0.000 0.240 347 M C 0.258 176.558 176.300 -0.001 0.000 1.123 347 M CA 0.457 55.735 55.300 -0.037 0.000 1.060 347 M CB -0.865 31.724 32.600 -0.019 0.000 1.535 347 M HN 0.252 nan 8.290 nan 0.000 0.507 348 N N 1.570 120.274 118.700 0.007 0.000 2.725 348 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 348 N C -0.239 175.287 175.510 0.028 0.000 1.103 348 N CA 0.828 53.897 53.050 0.030 0.000 0.707 348 N CB -0.992 37.520 38.487 0.043 0.000 1.043 348 N HN 0.506 nan 8.380 nan 0.000 0.553 349 K N 0.773 121.187 120.400 0.024 0.000 2.120 349 K HA 0.183 4.503 4.320 -0.000 0.000 0.245 349 K C 0.667 177.285 176.600 0.031 0.000 1.024 349 K CA -0.227 56.075 56.287 0.026 0.000 0.906 349 K CB 0.824 33.339 32.500 0.026 0.000 1.051 349 K HN 0.084 nan 8.250 nan 0.000 0.491 350 E N 1.698 121.914 120.200 0.026 0.000 2.227 350 E HA 0.174 4.524 4.350 -0.000 0.000 0.282 350 E C -0.966 175.650 176.600 0.026 0.000 1.015 350 E CA -0.485 55.928 56.400 0.021 0.000 0.823 350 E CB 1.267 30.971 29.700 0.007 0.000 1.081 350 E HN 0.353 nan 8.360 nan 0.000 0.396 351 V N 1.397 121.330 119.914 0.032 0.000 2.960 351 V HA 0.412 4.532 4.120 -0.000 0.000 0.315 351 V C -0.025 176.060 176.094 -0.015 0.000 1.087 351 V CA -1.253 61.078 62.300 0.052 0.000 0.982 351 V CB 1.579 33.474 31.823 0.121 0.000 1.039 351 V HN 0.758 nan 8.190 nan 0.000 0.437 352 N N 1.498 120.146 118.700 -0.086 0.000 2.359 352 N HA -0.036 4.704 4.740 -0.000 0.000 0.261 352 N C 0.743 176.145 175.510 -0.180 0.000 1.267 352 N CA 0.266 53.112 53.050 -0.340 0.000 0.864 352 N CB 0.812 38.684 38.487 -1.025 0.000 1.063 352 N HN 0.858 nan 8.380 nan 0.000 0.474 353 Q N 2.094 121.785 119.800 -0.181 0.000 2.302 353 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 353 Q C 0.555 176.530 176.000 -0.042 0.000 0.936 353 Q CA 1.059 56.822 55.803 -0.067 0.000 0.886 353 Q CB 0.343 29.042 28.738 -0.066 0.000 0.986 353 Q HN 0.693 nan 8.270 nan 0.000 0.487 354 D N -1.018 119.297 120.400 -0.141 0.000 2.144 354 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 354 D C 1.147 177.505 176.300 0.097 0.000 0.978 354 D CA 0.829 54.797 54.000 -0.053 0.000 0.833 354 D CB -0.056 40.675 40.800 -0.116 0.000 0.961 354 D HN 0.372 nan 8.370 nan 0.000 0.470 355 W N 1.080 122.368 121.300 -0.019 0.000 2.379 355 W HA -0.025 4.635 4.660 -0.000 0.000 0.307 355 W C 2.294 178.791 176.519 -0.036 0.000 1.200 355 W CA -0.290 57.010 57.345 -0.074 0.000 1.297 355 W CB -1.454 28.019 29.460 0.021 0.000 1.140 355 W HN 0.002 nan 8.180 nan 0.000 0.507 356 L N 0.219 121.591 121.223 0.248 0.000 2.013 356 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 356 L C 2.813 179.764 176.870 0.134 0.000 1.073 356 L CA 2.433 57.386 54.840 0.188 0.000 0.753 356 L CB -1.418 40.729 42.059 0.147 0.000 0.890 356 L HN 0.125 nan 8.230 nan 0.000 0.432 357 H N -0.785 118.293 119.070 0.014 0.000 2.326 357 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 357 H C 1.933 177.204 175.328 -0.095 0.000 1.081 357 H CA 1.451 57.485 56.048 -0.023 0.000 1.334 357 H CB 0.183 29.924 29.762 -0.034 0.000 1.385 357 H HN 0.430 nan 8.280 nan 0.000 0.504 358 A N 0.432 123.095 122.820 -0.262 0.000 1.978 358 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 358 A C 1.591 178.790 177.584 -0.642 0.000 1.170 358 A CA 1.398 53.096 52.037 -0.564 0.000 0.636 358 A CB -0.890 17.631 19.000 -0.799 0.000 0.810 358 A HN 0.444 nan 8.150 nan 0.000 0.448 359 F N -0.045 119.854 119.950 -0.085 0.000 2.735 359 F HA 0.208 4.735 4.527 -0.000 0.000 0.304 359 F C 0.965 176.780 175.800 0.026 0.000 1.119 359 F CA -0.750 57.206 58.000 -0.074 0.000 1.280 359 F CB 0.238 39.178 39.000 -0.100 0.000 0.994 359 F HN 0.143 nan 8.300 nan 0.000 0.520 360 R N 0.064 120.621 120.500 0.096 0.000 2.694 360 R HA 0.174 4.514 4.340 -0.000 0.000 0.268 360 R C 0.584 177.000 176.300 0.193 0.000 1.061 360 R CA -0.311 55.862 56.100 0.122 0.000 1.133 360 R CB 0.675 30.985 30.300 0.017 0.000 1.020 360 R HN 0.113 nan 8.270 nan 0.000 0.475 361 I N 0.564 121.234 120.570 0.168 0.000 2.286 361 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 361 I C 0.882 176.969 176.117 -0.049 0.000 1.104 361 I CA 1.437 62.772 61.300 0.058 0.000 1.397 361 I CB -0.433 37.557 38.000 -0.017 0.000 1.072 361 I HN 0.690 nan 8.210 nan 0.000 0.417 362 D N 2.339 122.728 120.400 -0.018 0.000 2.483 362 D HA 0.099 4.739 4.640 -0.000 0.000 0.220 362 D C -0.212 176.071 176.300 -0.029 0.000 1.173 362 D CA -0.093 53.884 54.000 -0.039 0.000 0.964 362 D CB 0.012 40.804 40.800 -0.013 0.000 1.046 362 D HN 0.116 nan 8.370 nan 0.000 0.517 363 R N 3.778 124.260 120.500 -0.029 0.000 2.332 363 R HA 0.264 4.604 4.340 -0.000 0.000 0.306 363 R C 0.429 176.700 176.300 -0.048 0.000 1.117 363 R CA -0.563 55.511 56.100 -0.043 0.000 1.108 363 R CB 1.321 31.600 30.300 -0.036 0.000 1.126 363 R HN 0.170 nan 8.270 nan 0.000 0.548 364 K N 0.000 120.377 120.400 -0.039 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 364 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543