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_D DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE SAHXXXEERD 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 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.404 55.300 0.173 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.156 0.000 1.302 2 K N 2.025 122.532 120.400 0.178 0.000 2.488 2 K HA 0.502 4.822 4.320 -0.000 0.000 0.255 2 K C 0.464 176.986 176.600 -0.131 0.000 1.036 2 K CA -0.442 55.817 56.287 -0.046 0.000 0.990 2 K CB 0.840 33.214 32.500 -0.210 0.000 1.304 2 K HN 0.692 nan 8.250 nan 0.000 0.505 3 R N -0.460 119.951 120.500 -0.148 0.000 2.167 3 R HA 0.057 4.397 4.340 -0.000 0.000 0.201 3 R C 0.476 176.799 176.300 0.037 0.000 1.024 3 R CA 0.311 56.390 56.100 -0.035 0.000 1.053 3 R CB 0.387 30.718 30.300 0.052 0.000 0.987 3 R HN 0.501 nan 8.270 nan 0.000 0.493 4 H N -0.329 118.660 119.070 -0.135 0.000 2.782 4 H HA 0.238 4.794 4.556 -0.000 0.000 0.347 4 H C -1.668 173.544 175.328 -0.192 0.000 1.038 4 H CA -0.637 55.420 56.048 0.014 0.000 1.255 4 H CB 1.021 30.930 29.762 0.245 0.000 1.623 4 H HN -0.083 nan 8.280 nan 0.000 0.525 5 Y N 3.120 123.183 120.300 -0.395 0.000 2.377 5 Y HA 0.153 4.703 4.550 -0.000 0.000 0.339 5 Y C 1.673 177.266 175.900 -0.512 0.000 1.011 5 Y CA -0.720 57.184 58.100 -0.327 0.000 1.093 5 Y CB 1.720 40.153 38.460 -0.045 0.000 1.201 5 Y HN 0.638 nan 8.280 nan 0.000 0.455 6 E N 2.132 122.273 120.200 -0.099 0.000 2.049 6 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 6 E C 0.192 176.875 176.600 0.139 0.000 1.007 6 E CA 1.336 57.769 56.400 0.056 0.000 0.809 6 E CB 0.016 29.794 29.700 0.130 0.000 0.749 6 E HN 0.560 nan 8.360 nan 0.000 0.450 7 A N 0.880 123.778 122.820 0.130 0.000 2.350 7 A HA 0.550 4.870 4.320 -0.000 0.000 0.324 7 A C -0.887 176.742 177.584 0.075 0.000 1.118 7 A CA -0.544 51.563 52.037 0.117 0.000 0.783 7 A CB 2.029 21.061 19.000 0.055 0.000 1.236 7 A HN 0.012 nan 8.150 nan 0.000 0.457 8 V N 2.750 122.711 119.914 0.079 0.000 2.524 8 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 8 V C -0.779 175.341 176.094 0.043 0.000 1.035 8 V CA -0.428 61.925 62.300 0.089 0.000 0.867 8 V CB 1.814 33.749 31.823 0.188 0.000 1.004 8 V HN 0.708 nan 8.190 nan 0.000 0.426 9 V N 6.603 126.527 119.914 0.017 0.000 2.370 9 V HA 0.489 4.609 4.120 -0.000 0.000 0.283 9 V C -0.016 176.092 176.094 0.024 0.000 1.023 9 V CA -0.412 61.873 62.300 -0.025 0.000 0.857 9 V CB 1.672 33.456 31.823 -0.066 0.000 0.985 9 V HN 0.696 nan 8.190 nan 0.000 0.443 10 I N 4.939 125.472 120.570 -0.061 0.000 2.282 10 I HA 0.708 4.878 4.170 -0.000 0.000 0.290 10 I C 0.746 176.826 176.117 -0.061 0.000 1.090 10 I CA 0.135 61.389 61.300 -0.078 0.000 1.231 10 I CB 0.730 38.508 38.000 -0.369 0.000 1.434 10 I HN 0.844 nan 8.210 nan 0.000 0.487 11 G N 3.209 112.014 108.800 0.007 0.000 2.326 11 G HA2 0.218 4.178 3.960 -0.000 0.000 0.299 11 G HA3 0.218 4.178 3.960 -0.000 0.000 0.299 11 G C -0.156 174.741 174.900 -0.005 0.000 1.643 11 G CA -0.489 44.627 45.100 0.026 0.000 0.916 11 G HN 0.697 nan 8.290 nan 0.000 0.700 12 G N 0.181 108.980 108.800 -0.003 0.000 3.690 12 G HA2 0.625 4.585 3.960 -0.000 0.000 0.283 12 G HA3 0.625 4.585 3.960 -0.000 0.000 0.283 12 G C 0.951 175.834 174.900 -0.029 0.000 1.057 12 G CA 1.021 46.096 45.100 -0.042 0.000 0.821 12 G HN 1.208 nan 8.290 nan 0.000 0.526 13 G N 0.133 108.936 108.800 0.005 0.000 2.486 13 G HA2 0.236 4.196 3.960 -0.000 0.000 0.272 13 G HA3 0.236 4.196 3.960 -0.000 0.000 0.272 13 G C 1.098 175.979 174.900 -0.031 0.000 1.426 13 G CA -0.289 44.818 45.100 0.011 0.000 1.058 13 G HN 0.182 nan 8.290 nan 0.000 0.531 14 I N -0.698 119.856 120.570 -0.027 0.000 2.353 14 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 14 I C 2.237 178.297 176.117 -0.095 0.000 1.119 14 I CA 0.582 61.865 61.300 -0.029 0.000 1.417 14 I CB -0.014 37.994 38.000 0.013 0.000 1.078 14 I HN 0.221 nan 8.210 nan 0.000 0.421 15 I N 1.236 121.732 120.570 -0.123 0.000 2.090 15 I HA -0.191 3.979 4.170 -0.000 0.000 0.236 15 I C 2.769 178.810 176.117 -0.126 0.000 1.064 15 I CA 1.842 63.043 61.300 -0.166 0.000 1.324 15 I CB -2.342 35.525 38.000 -0.221 0.000 1.044 15 I HN 0.292 nan 8.210 nan 0.000 0.399 16 G N 0.279 109.029 108.800 -0.083 0.000 2.503 16 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 16 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 16 G C 1.842 176.672 174.900 -0.117 0.000 1.131 16 G CA 1.330 46.383 45.100 -0.078 0.000 0.756 16 G HN 0.416 nan 8.290 nan 0.000 0.572 17 S N 0.896 116.513 115.700 -0.139 0.000 2.355 17 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 17 S C 2.843 177.259 174.600 -0.307 0.000 1.031 17 S CA 1.199 59.306 58.200 -0.156 0.000 0.993 17 S CB -0.486 62.661 63.200 -0.088 0.000 0.859 17 S HN 0.633 nan 8.310 nan 0.000 0.453 18 A N 1.752 124.218 122.820 -0.590 0.000 1.873 18 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 18 A C 2.073 179.514 177.584 -0.239 0.000 1.193 18 A CA 1.626 53.075 52.037 -0.980 0.000 0.629 18 A CB -0.971 17.587 19.000 -0.737 0.000 0.826 18 A HN 0.466 nan 8.150 nan 0.000 0.447 19 I N -0.247 120.264 120.570 -0.099 0.000 2.091 19 I HA -0.359 3.811 4.170 -0.000 0.000 0.239 19 I C 3.025 179.132 176.117 -0.016 0.000 1.061 19 I CA 1.442 62.747 61.300 0.009 0.000 1.317 19 I CB -0.500 37.487 38.000 -0.021 0.000 1.031 19 I HN 0.379 nan 8.210 nan 0.000 0.401 20 A N -0.046 122.730 122.820 -0.074 0.000 1.917 20 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 20 A C 2.304 179.840 177.584 -0.079 0.000 1.182 20 A CA 2.051 54.035 52.037 -0.088 0.000 0.633 20 A CB -1.174 17.754 19.000 -0.119 0.000 0.819 20 A HN 0.588 nan 8.150 nan 0.000 0.448 21 Y N -0.817 119.355 120.300 -0.212 0.000 2.070 21 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 21 Y C 2.179 177.941 175.900 -0.230 0.000 1.148 21 Y CA 2.010 59.965 58.100 -0.241 0.000 1.125 21 Y CB -0.796 37.487 38.460 -0.296 0.000 0.975 21 Y HN 0.380 nan 8.280 nan 0.000 0.492 22 Y N -0.128 120.005 120.300 -0.278 0.000 2.274 22 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 22 Y C 2.424 178.168 175.900 -0.261 0.000 1.145 22 Y CA 1.416 59.320 58.100 -0.327 0.000 1.203 22 Y CB -0.420 37.973 38.460 -0.112 0.000 0.984 22 Y HN 0.165 nan 8.280 nan 0.000 0.533 23 L N -0.903 120.284 121.223 -0.061 0.000 2.027 23 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 23 L C 2.692 179.499 176.870 -0.105 0.000 1.074 23 L CA 1.157 55.957 54.840 -0.067 0.000 0.745 23 L CB -0.750 41.276 42.059 -0.054 0.000 0.898 23 L HN 0.217 nan 8.230 nan 0.000 0.433 24 A N -0.415 122.314 122.820 -0.153 0.000 1.972 24 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 24 A C 2.372 179.852 177.584 -0.174 0.000 1.169 24 A CA 1.694 53.647 52.037 -0.141 0.000 0.635 24 A CB -0.422 18.498 19.000 -0.134 0.000 0.810 24 A HN 0.306 nan 8.150 nan 0.000 0.446 25 K N -0.100 120.116 120.400 -0.306 0.000 2.032 25 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 25 K C 1.112 177.633 176.600 -0.132 0.000 1.048 25 K CA 1.481 57.599 56.287 -0.283 0.000 0.927 25 K CB -0.129 32.092 32.500 -0.466 0.000 0.712 25 K HN 0.395 nan 8.250 nan 0.000 0.441 26 E N 0.825 120.966 120.200 -0.099 0.000 2.505 26 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 26 E C 0.043 176.623 176.600 -0.032 0.000 1.111 26 E CA 0.116 56.489 56.400 -0.044 0.000 0.887 26 E CB -0.285 29.399 29.700 -0.027 0.000 0.913 26 E HN 0.370 nan 8.360 nan 0.000 0.517 27 N N 0.715 119.390 118.700 -0.043 0.000 2.857 27 N HA -0.161 4.579 4.740 -0.000 0.000 0.242 27 N C -0.332 175.178 175.510 0.000 0.000 0.983 27 N CA 0.718 53.756 53.050 -0.020 0.000 0.934 27 N CB -0.449 38.034 38.487 -0.006 0.000 1.115 27 N HN 0.131 nan 8.380 nan 0.000 0.593 28 K N 2.223 122.622 120.400 -0.002 0.000 2.430 28 K HA -0.034 4.286 4.320 -0.000 0.000 0.280 28 K C 0.276 176.892 176.600 0.028 0.000 1.063 28 K CA 0.180 56.481 56.287 0.023 0.000 1.071 28 K CB -0.089 32.418 32.500 0.012 0.000 0.899 28 K HN 0.348 nan 8.250 nan 0.000 0.473 29 N N 1.988 120.727 118.700 0.065 0.000 2.431 29 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 29 N C -1.139 174.456 175.510 0.142 0.000 1.184 29 N CA 0.241 53.351 53.050 0.100 0.000 0.943 29 N CB 0.640 39.201 38.487 0.123 0.000 1.080 29 N HN 0.251 nan 8.380 nan 0.000 0.477 30 T N 1.832 116.429 114.554 0.072 0.000 2.906 30 T HA 0.795 5.145 4.350 -0.000 0.000 0.295 30 T C -0.976 173.522 174.700 -0.337 0.000 1.061 30 T CA -0.730 61.329 62.100 -0.067 0.000 1.000 30 T CB 1.692 70.507 68.868 -0.089 0.000 1.103 30 T HN 0.701 nan 8.240 nan 0.000 0.486 31 A N 1.788 124.297 122.820 -0.518 0.000 2.435 31 A HA 0.916 5.236 4.320 -0.000 0.000 0.304 31 A C -1.504 175.745 177.584 -0.558 0.000 1.064 31 A CA -0.755 50.827 52.037 -0.759 0.000 0.727 31 A CB 1.413 19.672 19.000 -1.236 0.000 1.284 31 A HN 0.858 nan 8.150 nan 0.000 0.415 32 L N 0.905 121.703 121.223 -0.707 0.000 2.401 32 L HA 0.881 5.221 4.340 -0.000 0.000 0.266 32 L C -1.988 174.494 176.870 -0.646 0.000 0.991 32 L CA -0.610 53.935 54.840 -0.492 0.000 0.818 32 L CB 1.719 43.594 42.059 -0.307 0.000 1.321 32 L HN 0.648 nan 8.230 nan 0.000 0.413 33 F N 2.824 122.754 119.950 -0.033 0.000 2.499 33 F HA 0.494 5.021 4.527 -0.000 0.000 0.333 33 F C -0.342 175.444 175.800 -0.024 0.000 1.138 33 F CA -0.564 57.440 58.000 0.007 0.000 0.945 33 F CB 1.779 40.776 39.000 -0.005 0.000 1.181 33 F HN 0.356 nan 8.300 nan 0.000 0.435 34 E N 1.384 121.645 120.200 0.100 0.000 2.199 34 E HA 0.448 4.798 4.350 -0.000 0.000 0.265 34 E C 0.064 176.665 176.600 0.003 0.000 0.882 34 E CA -0.357 56.052 56.400 0.015 0.000 0.759 34 E CB 1.921 31.582 29.700 -0.066 0.000 1.148 34 E HN 0.399 nan 8.360 nan 0.000 0.412 35 S N 2.337 118.033 115.700 -0.007 0.000 2.351 35 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 35 S C 0.993 175.576 174.600 -0.027 0.000 1.035 35 S CA 1.586 59.773 58.200 -0.022 0.000 1.031 35 S CB -0.263 62.885 63.200 -0.087 0.000 0.928 35 S HN 0.674 nan 8.310 nan 0.000 0.433 36 G N 0.136 108.898 108.800 -0.063 0.000 3.441 36 G HA2 0.438 4.398 3.960 -0.000 0.000 0.195 36 G HA3 0.438 4.398 3.960 -0.000 0.000 0.195 36 G C -0.129 174.669 174.900 -0.169 0.000 1.633 36 G CA 0.277 45.354 45.100 -0.039 0.000 0.895 36 G HN 0.502 nan 8.290 nan 0.000 0.654 37 T N -0.944 113.556 114.554 -0.089 0.000 2.929 37 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 37 T C 0.379 175.043 174.700 -0.061 0.000 1.014 37 T CA -0.743 61.296 62.100 -0.101 0.000 1.051 37 T CB 1.419 70.292 68.868 0.009 0.000 1.028 37 T HN 0.152 nan 8.240 nan 0.000 0.485 38 M N 1.979 121.528 119.600 -0.084 0.000 2.255 38 M HA 0.181 4.661 4.480 -0.000 0.000 0.356 38 M C 1.759 178.032 176.300 -0.045 0.000 1.338 38 M CA 1.072 56.318 55.300 -0.090 0.000 0.962 38 M CB -1.181 31.334 32.600 -0.142 0.000 1.877 38 M HN 1.319 nan 8.290 nan 0.000 0.463 39 G N 2.811 111.587 108.800 -0.041 0.000 2.200 39 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.267 39 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.267 39 G C 0.958 175.935 174.900 0.128 0.000 0.993 39 G CA 0.790 45.899 45.100 0.014 0.000 0.701 39 G HN 1.100 nan 8.290 nan 0.000 0.524 40 G N -0.814 108.044 108.800 0.097 0.000 2.559 40 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 40 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 40 G C 1.530 176.483 174.900 0.089 0.000 1.126 40 G CA 1.339 46.491 45.100 0.087 0.000 0.778 40 G HN 0.530 nan 8.290 nan 0.000 0.543 41 R N -0.460 120.118 120.500 0.130 0.000 2.120 41 R HA 0.272 4.612 4.340 -0.000 0.000 0.117 41 R C 2.288 178.710 176.300 0.204 0.000 1.688 41 R CA 0.367 56.594 56.100 0.211 0.000 1.540 41 R CB -1.371 29.142 30.300 0.354 0.000 1.245 41 R HN 0.015 nan 8.270 nan 0.000 0.482 42 T N 1.978 116.676 114.554 0.241 0.000 2.737 42 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 42 T C 1.798 176.570 174.700 0.120 0.000 1.040 42 T CA 2.222 64.417 62.100 0.160 0.000 1.142 42 T CB -0.425 68.508 68.868 0.109 0.000 0.861 42 T HN 0.414 nan 8.240 nan 0.000 0.456 43 T N 1.903 116.522 114.554 0.109 0.000 2.699 43 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 43 T C 2.275 177.020 174.700 0.074 0.000 1.036 43 T CA 1.597 63.743 62.100 0.077 0.000 1.147 43 T CB -0.416 68.486 68.868 0.056 0.000 0.862 43 T HN 0.358 nan 8.240 nan 0.000 0.446 44 S N 0.645 116.390 115.700 0.076 0.000 2.481 44 S HA 0.195 4.665 4.470 -0.000 0.000 0.231 44 S C 2.211 176.765 174.600 -0.077 0.000 0.996 44 S CA 0.555 58.750 58.200 -0.008 0.000 0.942 44 S CB -0.138 63.024 63.200 -0.063 0.000 0.768 44 S HN 0.566 nan 8.310 nan 0.000 0.520 45 A N 0.958 123.826 122.820 0.079 0.000 2.178 45 A HA 0.620 4.940 4.320 -0.000 0.000 0.211 45 A C 1.087 178.888 177.584 0.362 0.000 1.157 45 A CA 0.229 52.437 52.037 0.285 0.000 0.780 45 A CB -0.259 18.968 19.000 0.379 0.000 0.828 45 A HN 0.436 nan 8.150 nan 0.000 0.476 46 A N -0.523 122.403 122.820 0.175 0.000 2.425 46 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 46 A C 1.508 179.177 177.584 0.141 0.000 1.084 46 A CA 0.288 52.408 52.037 0.138 0.000 0.781 46 A CB 0.202 19.241 19.000 0.065 0.000 1.019 46 A HN 1.017 nan 8.150 nan 0.000 0.490 47 A N 1.619 124.502 122.820 0.105 0.000 1.898 47 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 47 A C 1.887 179.454 177.584 -0.028 0.000 1.181 47 A CA 1.844 53.908 52.037 0.045 0.000 0.620 47 A CB -0.826 18.082 19.000 -0.153 0.000 0.819 47 A HN 2.655 nan 8.150 nan 0.000 0.442 48 G N -2.568 106.199 108.800 -0.057 0.000 2.148 48 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.203 48 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.203 48 G C 0.152 175.010 174.900 -0.069 0.000 0.993 48 G CA 0.108 45.184 45.100 -0.039 0.000 0.661 48 G HN 0.369 nan 8.290 nan 0.000 0.518 49 M N 0.682 120.204 119.600 -0.130 0.000 2.239 49 M HA 0.325 4.805 4.480 -0.000 0.000 0.348 49 M C 0.986 177.203 176.300 -0.138 0.000 1.239 49 M CA 0.574 55.799 55.300 -0.124 0.000 1.114 49 M CB 0.477 32.964 32.600 -0.188 0.000 1.641 49 M HN 0.072 nan 8.290 nan 0.000 0.453 50 L N 3.448 124.579 121.223 -0.153 0.000 2.783 50 L HA 0.209 4.549 4.340 -0.000 0.000 0.235 50 L C 0.150 176.945 176.870 -0.125 0.000 1.260 50 L CA -0.384 54.341 54.840 -0.192 0.000 1.184 50 L CB -0.586 41.289 42.059 -0.307 0.000 1.472 50 L HN 0.696 nan 8.230 nan 0.000 0.426 51 S N -1.145 114.493 115.700 -0.102 0.000 2.695 51 S HA 0.464 4.934 4.470 -0.000 0.000 0.275 51 S C 1.033 175.606 174.600 -0.045 0.000 1.203 51 S CA -0.239 57.919 58.200 -0.069 0.000 1.061 51 S CB 1.601 64.727 63.200 -0.124 0.000 1.152 51 S HN 0.426 nan 8.310 nan 0.000 0.495 52 A N 2.956 125.736 122.820 -0.068 0.000 1.841 52 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 52 A C 0.972 178.536 177.584 -0.034 0.000 1.195 52 A CA 0.994 52.920 52.037 -0.185 0.000 0.611 52 A CB -1.134 17.576 19.000 -0.484 0.000 0.835 52 A HN 0.865 nan 8.150 nan 0.000 0.443 58 E N 0.758 120.973 120.200 0.025 0.000 2.585 58 E HA 0.120 4.470 4.350 -0.000 0.000 0.256 58 E C -0.074 176.470 176.600 -0.092 0.000 1.383 58 E CA 0.052 56.440 56.400 -0.021 0.000 1.029 58 E CB 0.460 30.163 29.700 0.005 0.000 1.044 58 E HN 0.142 nan 8.360 nan 0.000 0.595 59 R N 2.555 122.978 120.500 -0.128 0.000 3.956 59 R HA 0.154 4.494 4.340 -0.000 0.000 0.237 59 R C -0.611 175.716 176.300 0.044 0.000 1.552 59 R CA -0.246 55.738 56.100 -0.193 0.000 1.529 59 R CB -1.299 28.887 30.300 -0.189 0.000 1.376 59 R HN 0.477 nan 8.270 nan 0.000 0.733 60 D N -0.756 119.747 120.400 0.171 0.000 2.627 60 D HA 0.278 4.918 4.640 -0.000 0.000 0.259 60 D C 0.852 177.337 176.300 0.309 0.000 1.164 60 D CA -0.702 53.423 54.000 0.209 0.000 1.087 60 D CB 0.269 41.176 40.800 0.177 0.000 1.217 60 D HN -0.048 nan 8.370 nan 0.000 0.630 61 A N -0.562 122.418 122.820 0.266 0.000 1.898 61 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 61 A C 2.055 179.847 177.584 0.347 0.000 1.181 61 A CA 1.235 53.462 52.037 0.318 0.000 0.620 61 A CB -1.187 17.926 19.000 0.189 0.000 0.819 61 A HN 0.516 nan 8.150 nan 0.000 0.442 62 F N -0.416 119.653 119.950 0.198 0.000 2.095 62 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 62 F C 1.948 177.912 175.800 0.274 0.000 1.104 62 F CA 2.183 60.366 58.000 0.305 0.000 1.232 62 F CB -0.475 38.681 39.000 0.261 0.000 0.987 62 F HN 0.309 nan 8.300 nan 0.000 0.475 63 F N 1.192 121.298 119.950 0.261 0.000 2.161 63 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 63 F C 2.095 177.906 175.800 0.018 0.000 1.089 63 F CA 2.046 60.104 58.000 0.097 0.000 1.282 63 F CB -0.584 38.491 39.000 0.125 0.000 1.010 63 F HN -0.037 nan 8.300 nan 0.000 0.485 64 D N -0.054 120.456 120.400 0.183 0.000 2.103 64 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 64 D C 2.096 178.373 176.300 -0.039 0.000 0.978 64 D CA 1.216 55.316 54.000 0.167 0.000 0.829 64 D CB -0.801 40.298 40.800 0.498 0.000 0.981 64 D HN 0.316 nan 8.370 nan 0.000 0.464 65 F N 2.010 121.679 119.950 -0.469 0.000 2.095 65 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 65 F C 2.234 177.663 175.800 -0.618 0.000 1.104 65 F CA 1.423 58.840 58.000 -0.973 0.000 1.232 65 F CB -0.473 38.033 39.000 -0.822 0.000 0.987 65 F HN -0.064 nan 8.300 nan 0.000 0.475 66 A N -0.145 122.336 122.820 -0.564 0.000 1.972 66 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 66 A C 2.191 179.447 177.584 -0.546 0.000 1.169 66 A CA 1.783 53.452 52.037 -0.613 0.000 0.635 66 A CB -0.585 18.062 19.000 -0.588 0.000 0.810 66 A HN 0.383 nan 8.150 nan 0.000 0.446 67 M N -1.403 117.860 119.600 -0.562 0.000 2.200 67 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 67 M C 2.043 178.201 176.300 -0.236 0.000 1.066 67 M CA 1.872 56.909 55.300 -0.437 0.000 1.127 67 M CB -1.465 30.855 32.600 -0.466 0.000 1.379 67 M HN 0.763 nan 8.290 nan 0.000 0.420 68 H N -0.236 118.648 119.070 -0.310 0.000 2.387 68 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 68 H C 2.245 177.398 175.328 -0.291 0.000 1.090 68 H CA 2.197 58.112 56.048 -0.221 0.000 1.332 68 H CB 0.003 29.666 29.762 -0.166 0.000 1.386 68 H HN 0.225 nan 8.280 nan 0.000 0.516 69 S N -0.691 114.625 115.700 -0.640 0.000 2.368 69 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 69 S C 2.156 176.589 174.600 -0.278 0.000 1.029 69 S CA 1.399 59.240 58.200 -0.597 0.000 0.988 69 S CB -0.313 62.515 63.200 -0.621 0.000 0.838 69 S HN 0.703 nan 8.310 nan 0.000 0.462 70 Q N 0.147 119.820 119.800 -0.212 0.000 2.124 70 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 70 Q C 2.164 178.141 176.000 -0.039 0.000 0.977 70 Q CA 1.248 57.006 55.803 -0.076 0.000 0.850 70 Q CB -0.018 28.635 28.738 -0.142 0.000 0.901 70 Q HN 0.486 nan 8.270 nan 0.000 0.429 71 R N -0.309 120.132 120.500 -0.099 0.000 2.153 71 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 71 R C 2.297 178.554 176.300 -0.072 0.000 1.072 71 R CA 0.591 56.658 56.100 -0.055 0.000 0.990 71 R CB -0.054 30.232 30.300 -0.022 0.000 0.889 71 R HN 0.296 nan 8.270 nan 0.000 0.452 72 L N -0.368 120.744 121.223 -0.186 0.000 2.191 72 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 72 L C 1.758 178.543 176.870 -0.141 0.000 1.103 72 L CA 1.224 55.941 54.840 -0.205 0.000 0.769 72 L CB -0.303 41.528 42.059 -0.381 0.000 0.908 72 L HN 0.199 nan 8.230 nan 0.000 0.438 73 Y N 0.106 120.339 120.300 -0.112 0.000 2.421 73 Y HA -0.292 4.258 4.550 -0.000 0.000 0.292 73 Y C 2.483 178.340 175.900 -0.072 0.000 1.136 73 Y CA 0.982 59.031 58.100 -0.085 0.000 1.255 73 Y CB -0.033 38.368 38.460 -0.098 0.000 0.991 73 Y HN 0.081 nan 8.280 nan 0.000 0.552 74 K N 0.250 120.692 120.400 0.070 0.000 1.990 74 K HA -0.216 4.104 4.320 -0.000 0.000 0.225 74 K C 2.205 178.815 176.600 0.018 0.000 1.053 74 K CA 2.164 58.470 56.287 0.031 0.000 0.982 74 K CB -1.039 31.469 32.500 0.014 0.000 0.734 74 K HN 0.280 nan 8.250 nan 0.000 0.448 75 G N 0.286 109.091 108.800 0.009 0.000 2.712 75 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 75 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 75 G C 1.336 176.228 174.900 -0.013 0.000 1.142 75 G CA 0.139 45.240 45.100 0.001 0.000 0.789 75 G HN 0.262 nan 8.290 nan 0.000 0.535 76 L N 1.372 122.580 121.223 -0.025 0.000 2.034 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.217 76 L C 2.736 179.538 176.870 -0.113 0.000 1.077 76 L CA 2.381 57.168 54.840 -0.087 0.000 0.769 76 L CB -1.047 40.919 42.059 -0.155 0.000 0.890 76 L HN 0.317 nan 8.230 nan 0.000 0.435 77 G N -0.838 107.928 108.800 -0.057 0.000 2.446 77 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 77 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 77 G C 1.386 176.258 174.900 -0.046 0.000 1.168 77 G CA 0.823 45.885 45.100 -0.063 0.000 0.771 77 G HN 0.519 nan 8.290 nan 0.000 0.551 78 E N -0.033 120.148 120.200 -0.031 0.000 2.047 78 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 78 E C 2.320 178.931 176.600 0.017 0.000 0.987 78 E CA 0.842 57.242 56.400 0.001 0.000 0.799 78 E CB -0.158 29.538 29.700 -0.006 0.000 0.752 78 E HN 0.587 nan 8.360 nan 0.000 0.449 79 E N 0.871 121.060 120.200 -0.018 0.000 2.049 79 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 79 E C 2.129 178.688 176.600 -0.069 0.000 1.007 79 E CA 1.021 57.406 56.400 -0.025 0.000 0.809 79 E CB 0.010 29.698 29.700 -0.019 0.000 0.749 79 E HN 0.222 nan 8.360 nan 0.000 0.450 80 L N -0.308 120.824 121.223 -0.152 0.000 2.156 80 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 80 L C 2.516 179.313 176.870 -0.120 0.000 1.095 80 L CA 0.819 55.518 54.840 -0.236 0.000 0.770 80 L CB -0.533 41.274 42.059 -0.419 0.000 0.914 80 L HN 0.261 nan 8.230 nan 0.000 0.439 81 Y N 1.318 121.528 120.300 -0.150 0.000 2.274 81 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 81 Y C 2.445 178.295 175.900 -0.084 0.000 1.145 81 Y CA 1.027 59.060 58.100 -0.111 0.000 1.203 81 Y CB -0.112 38.289 38.460 -0.098 0.000 0.984 81 Y HN 0.098 nan 8.280 nan 0.000 0.533 82 A N -0.925 121.869 122.820 -0.043 0.000 2.248 82 A HA 0.012 4.332 4.320 -0.000 0.000 0.210 82 A C 1.663 179.170 177.584 -0.128 0.000 1.174 82 A CA 1.478 53.467 52.037 -0.079 0.000 0.750 82 A CB -0.599 18.400 19.000 -0.002 0.000 0.780 82 A HN 0.568 nan 8.150 nan 0.000 0.478 83 L N -2.078 119.052 121.223 -0.155 0.000 3.076 83 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 83 L C 2.107 178.882 176.870 -0.158 0.000 1.152 83 L CA 0.907 55.673 54.840 -0.123 0.000 0.996 83 L CB 0.556 42.583 42.059 -0.054 0.000 1.453 83 L HN 0.370 nan 8.230 nan 0.000 0.571 84 S N -1.558 114.012 115.700 -0.218 0.000 2.539 84 S HA 0.264 4.734 4.470 -0.000 0.000 0.226 84 S C 1.577 176.028 174.600 -0.248 0.000 1.054 84 S CA 0.601 58.684 58.200 -0.195 0.000 0.910 84 S CB 0.878 63.981 63.200 -0.163 0.000 0.818 84 S HN 0.332 nan 8.310 nan 0.000 0.490 85 G N 0.896 109.412 108.800 -0.474 0.000 2.168 85 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 85 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 85 G C 0.010 174.816 174.900 -0.156 0.000 0.977 85 G CA 0.308 45.054 45.100 -0.590 0.000 0.659 85 G HN 0.886 nan 8.290 nan 0.000 0.533 86 V N 0.974 120.875 119.914 -0.022 0.000 2.370 86 V HA 0.500 4.620 4.120 -0.000 0.000 0.279 86 V C 0.153 176.369 176.094 0.203 0.000 1.029 86 V CA -0.575 61.786 62.300 0.102 0.000 0.870 86 V CB 1.737 33.587 31.823 0.045 0.000 0.984 86 V HN 0.361 nan 8.190 nan 0.000 0.451 87 D N 3.485 123.940 120.400 0.093 0.000 2.308 87 D HA 0.247 4.887 4.640 -0.000 0.000 0.251 87 D C 1.034 177.289 176.300 -0.076 0.000 1.127 87 D CA -0.341 53.626 54.000 -0.055 0.000 0.876 87 D CB 1.236 41.919 40.800 -0.194 0.000 1.176 87 D HN 0.555 nan 8.370 nan 0.000 0.446 88 I N -0.122 120.419 120.570 -0.048 0.000 3.684 88 I HA 0.223 4.393 4.170 -0.000 0.000 0.304 88 I C 0.081 176.199 176.117 0.001 0.000 1.278 88 I CA -0.433 60.873 61.300 0.009 0.000 1.272 88 I CB -0.195 37.800 38.000 -0.007 0.000 1.029 88 I HN 0.296 nan 8.210 nan 0.000 0.458 89 R N 2.259 122.718 120.500 -0.068 0.000 2.992 89 R HA -0.186 4.154 4.340 -0.000 0.000 0.263 89 R C -0.204 176.067 176.300 -0.048 0.000 0.902 89 R CA 0.472 56.532 56.100 -0.067 0.000 0.667 89 R CB -1.693 28.579 30.300 -0.046 0.000 1.504 89 R HN 0.699 nan 8.270 nan 0.000 0.489 90 Q N 1.745 121.491 119.800 -0.090 0.000 2.256 90 Q HA 0.244 4.584 4.340 -0.000 0.000 0.254 90 Q C -0.830 175.081 176.000 -0.148 0.000 0.916 90 Q CA -0.540 55.191 55.803 -0.120 0.000 0.932 90 Q CB 1.022 29.692 28.738 -0.113 0.000 1.207 90 Q HN 0.500 nan 8.270 nan 0.000 0.426 91 H N 3.838 122.680 119.070 -0.381 0.000 2.589 91 H HA 0.337 4.893 4.556 -0.000 0.000 0.335 91 H C -0.554 174.537 175.328 -0.396 0.000 1.019 91 H CA -0.703 55.084 56.048 -0.435 0.000 1.213 91 H CB 0.932 30.262 29.762 -0.720 0.000 1.472 91 H HN 0.655 nan 8.280 nan 0.000 0.508 92 N N 3.338 122.038 118.700 0.001 0.000 2.321 92 N HA 0.043 4.783 4.740 -0.000 0.000 0.242 92 N C 1.428 176.999 175.510 0.102 0.000 1.141 92 N CA 0.322 53.377 53.050 0.008 0.000 0.864 92 N CB 1.165 39.620 38.487 -0.054 0.000 1.100 92 N HN 0.894 nan 8.380 nan 0.000 0.510 93 G N 0.354 109.340 108.800 0.310 0.000 2.443 93 G HA2 0.133 4.093 3.960 -0.000 0.000 0.219 93 G HA3 0.133 4.093 3.960 -0.000 0.000 0.219 93 G C 0.843 175.815 174.900 0.121 0.000 1.131 93 G CA 0.657 45.889 45.100 0.220 0.000 0.775 93 G HN 0.527 nan 8.290 nan 0.000 0.547 94 G N -1.231 107.588 108.800 0.032 0.000 2.756 94 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.678 94 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.678 94 G C -0.459 174.397 174.900 -0.073 0.000 1.349 94 G CA -0.046 45.004 45.100 -0.084 0.000 0.847 94 G HN 0.727 nan 8.290 nan 0.000 0.548 95 M N -0.193 119.292 119.600 -0.191 0.000 2.465 95 M HA 0.786 5.266 4.480 -0.000 0.000 0.316 95 M C -1.170 175.107 176.300 -0.040 0.000 1.121 95 M CA -0.882 54.367 55.300 -0.085 0.000 0.934 95 M CB 1.436 33.993 32.600 -0.072 0.000 1.692 95 M HN 0.469 nan 8.290 nan 0.000 0.444 96 F N 3.907 123.919 119.950 0.104 0.000 2.332 96 F HA 0.386 4.913 4.527 -0.000 0.000 0.368 96 F C 0.067 175.937 175.800 0.116 0.000 1.110 96 F CA -0.917 57.123 58.000 0.066 0.000 1.087 96 F CB 1.176 40.183 39.000 0.010 0.000 1.235 96 F HN 0.418 nan 8.300 nan 0.000 0.470 97 K N 6.239 126.834 120.400 0.324 0.000 2.262 97 K HA 0.288 4.608 4.320 -0.000 0.000 0.288 97 K C -0.348 176.430 176.600 0.297 0.000 1.090 97 K CA -0.251 56.241 56.287 0.341 0.000 0.918 97 K CB 0.641 33.293 32.500 0.253 0.000 1.139 97 K HN 0.559 nan 8.250 nan 0.000 0.462 98 L N 2.228 123.627 121.223 0.294 0.000 2.461 98 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 98 L C 0.508 177.464 176.870 0.143 0.000 1.197 98 L CA -0.275 54.611 54.840 0.077 0.000 0.836 98 L CB 0.652 42.692 42.059 -0.032 0.000 1.105 98 L HN 0.570 nan 8.230 nan 0.000 0.477 99 A N 2.264 125.053 122.820 -0.052 0.000 2.330 99 A HA 0.660 4.980 4.320 -0.000 0.000 0.327 99 A C -0.265 177.090 177.584 -0.382 0.000 1.155 99 A CA -0.359 51.698 52.037 0.034 0.000 0.803 99 A CB 0.617 19.797 19.000 0.301 0.000 1.208 99 A HN 0.701 nan 8.150 nan 0.000 0.477 100 F N 0.872 120.656 119.950 -0.277 0.000 2.711 100 F HA 0.133 4.660 4.527 -0.000 0.000 0.296 100 F C 1.490 176.613 175.800 -1.130 0.000 1.096 100 F CA 0.956 58.619 58.000 -0.561 0.000 1.280 100 F CB 0.520 39.246 39.000 -0.455 0.000 1.060 100 F HN 0.605 nan 8.300 nan 0.000 0.608 101 S N -1.020 114.315 115.700 -0.609 0.000 2.766 101 S HA 0.349 4.819 4.470 -0.000 0.000 0.307 101 S C 0.688 175.112 174.600 -0.293 0.000 1.121 101 S CA -0.499 57.345 58.200 -0.593 0.000 0.980 101 S CB 1.895 65.010 63.200 -0.143 0.000 1.159 101 S HN 0.025 nan 8.310 nan 0.000 0.546 102 E N 0.459 120.729 120.200 0.115 0.000 2.152 102 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 102 E C 1.822 178.489 176.600 0.112 0.000 0.983 102 E CA 1.331 57.881 56.400 0.251 0.000 0.818 102 E CB -0.196 29.654 29.700 0.250 0.000 0.758 102 E HN 0.809 nan 8.360 nan 0.000 0.467 103 E N 0.209 120.449 120.200 0.067 0.000 2.085 103 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 103 E C 1.197 177.836 176.600 0.064 0.000 0.994 103 E CA 1.550 57.981 56.400 0.051 0.000 0.801 103 E CB -0.039 29.686 29.700 0.041 0.000 0.743 103 E HN 0.220 nan 8.360 nan 0.000 0.453 104 D N 0.026 120.473 120.400 0.079 0.000 2.123 104 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 104 D C 2.066 178.457 176.300 0.153 0.000 0.992 104 D CA 1.153 55.237 54.000 0.139 0.000 0.833 104 D CB -0.231 40.672 40.800 0.172 0.000 0.954 104 D HN 0.116 nan 8.370 nan 0.000 0.455 105 V N 1.330 121.323 119.914 0.132 0.000 2.255 105 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 105 V C 2.711 178.744 176.094 -0.102 0.000 1.051 105 V CA 1.281 63.588 62.300 0.011 0.000 1.018 105 V CB -0.582 31.228 31.823 -0.022 0.000 0.641 105 V HN 0.220 nan 8.190 nan 0.000 0.445 106 L N -0.612 120.583 121.223 -0.046 0.000 1.990 106 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 106 L C 2.719 179.578 176.870 -0.019 0.000 1.072 106 L CA 2.009 56.819 54.840 -0.050 0.000 0.755 106 L CB -0.922 41.128 42.059 -0.015 0.000 0.889 106 L HN 0.390 nan 8.230 nan 0.000 0.432 107 Q N -0.044 119.774 119.800 0.028 0.000 2.061 107 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 107 Q C 2.358 178.404 176.000 0.077 0.000 0.984 107 Q CA 1.547 57.384 55.803 0.055 0.000 0.846 107 Q CB -0.220 28.568 28.738 0.082 0.000 0.902 107 Q HN 0.543 nan 8.270 nan 0.000 0.421 108 L N -0.107 121.186 121.223 0.118 0.000 2.240 108 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 108 L C 2.258 179.222 176.870 0.157 0.000 1.106 108 L CA 0.627 55.583 54.840 0.194 0.000 0.793 108 L CB -0.208 42.071 42.059 0.366 0.000 0.927 108 L HN 0.108 nan 8.230 nan 0.000 0.446 109 R N 0.011 120.519 120.500 0.013 0.000 2.236 109 R HA -0.072 4.268 4.340 -0.000 0.000 0.208 109 R C 1.833 178.133 176.300 0.000 0.000 1.036 109 R CA 0.493 56.563 56.100 -0.050 0.000 1.001 109 R CB -0.116 30.016 30.300 -0.280 0.000 0.896 109 R HN 0.495 nan 8.270 nan 0.000 0.464 110 Q N -0.047 119.760 119.800 0.012 0.000 2.500 110 Q HA 0.008 4.348 4.340 -0.000 0.000 0.213 110 Q C 1.584 177.604 176.000 0.034 0.000 0.974 110 Q CA 0.842 56.654 55.803 0.014 0.000 0.918 110 Q CB 0.132 28.874 28.738 0.008 0.000 0.980 110 Q HN 0.327 nan 8.270 nan 0.000 0.505 111 M N -0.366 119.277 119.600 0.071 0.000 2.509 111 M HA -0.036 4.444 4.480 -0.000 0.000 0.250 111 M C 0.518 176.883 176.300 0.108 0.000 1.132 111 M CA 0.306 55.662 55.300 0.094 0.000 1.080 111 M CB 0.366 33.045 32.600 0.132 0.000 1.408 111 M HN 0.054 nan 8.290 nan 0.000 0.484 112 D N 1.691 122.157 120.400 0.110 0.000 2.149 112 D HA -0.230 4.410 4.640 -0.000 0.000 0.194 112 D C 1.439 177.801 176.300 0.103 0.000 1.001 112 D CA 1.698 55.774 54.000 0.126 0.000 0.849 112 D CB -0.402 40.465 40.800 0.111 0.000 0.939 112 D HN 0.505 nan 8.370 nan 0.000 0.449 113 D N 0.252 120.698 120.400 0.077 0.000 2.265 113 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 113 D C 0.894 177.243 176.300 0.083 0.000 0.977 113 D CA 0.259 54.300 54.000 0.068 0.000 0.871 113 D CB -0.310 40.518 40.800 0.047 0.000 0.925 113 D HN 0.256 nan 8.370 nan 0.000 0.485 114 L N 1.479 122.763 121.223 0.103 0.000 2.461 114 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 114 L C 1.635 178.573 176.870 0.114 0.000 1.197 114 L CA -0.396 54.525 54.840 0.135 0.000 0.836 114 L CB 0.566 42.748 42.059 0.205 0.000 1.105 114 L HN -0.248 nan 8.230 nan 0.000 0.477 115 D N 0.338 120.807 120.400 0.115 0.000 2.084 115 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 115 D C 2.002 178.342 176.300 0.067 0.000 0.990 115 D CA 1.985 56.038 54.000 0.088 0.000 0.826 115 D CB 0.091 40.942 40.800 0.085 0.000 0.971 115 D HN 0.720 nan 8.370 nan 0.000 0.453 116 S N 0.034 115.762 115.700 0.046 0.000 2.515 116 S HA 0.006 4.476 4.470 -0.000 0.000 0.231 116 S C 0.961 175.511 174.600 -0.084 0.000 0.987 116 S CA -0.090 58.092 58.200 -0.029 0.000 0.936 116 S CB -0.061 63.100 63.200 -0.066 0.000 0.766 116 S HN -0.081 nan 8.310 nan 0.000 0.528 117 V N 2.753 122.648 119.914 -0.032 0.000 2.481 117 V HA 0.712 4.832 4.120 -0.000 0.000 0.286 117 V C 0.205 176.374 176.094 0.124 0.000 1.042 117 V CA -0.153 62.142 62.300 -0.008 0.000 0.928 117 V CB 1.153 32.979 31.823 0.006 0.000 0.986 117 V HN 0.613 nan 8.190 nan 0.000 0.462 118 S N 3.943 119.773 115.700 0.218 0.000 2.579 118 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 118 S C -1.345 173.547 174.600 0.485 0.000 1.141 118 S CA -0.826 57.576 58.200 0.336 0.000 0.843 118 S CB 2.085 65.493 63.200 0.347 0.000 1.122 118 S HN 0.868 nan 8.310 nan 0.000 0.468 119 W N 2.342 123.819 121.300 0.293 0.000 2.438 119 W HA 0.590 5.250 4.660 0.000 0.000 0.324 119 W C -2.294 174.473 176.519 0.414 0.000 1.119 119 W CA -0.674 56.857 57.345 0.310 0.000 1.221 119 W CB 1.183 30.748 29.460 0.175 0.000 1.253 119 W HN 0.722 nan 8.180 nan 0.000 0.555 120 Y N 3.239 123.012 120.300 -0.878 0.000 2.341 120 Y HA 0.147 4.697 4.550 -0.000 0.000 0.338 120 Y C 0.897 176.208 175.900 -0.981 0.000 0.965 120 Y CA -1.023 56.679 58.100 -0.664 0.000 1.108 120 Y CB 1.684 39.916 38.460 -0.381 0.000 1.180 120 Y HN 0.335 nan 8.280 nan 0.000 0.458 121 S N 2.543 118.062 115.700 -0.302 0.000 2.580 121 S HA 0.075 4.545 4.470 -0.000 0.000 0.266 121 S C 1.536 176.038 174.600 -0.163 0.000 1.354 121 S CA -0.486 57.664 58.200 -0.084 0.000 1.008 121 S CB 1.006 64.226 63.200 0.033 0.000 0.898 121 S HN 0.858 nan 8.310 nan 0.000 0.555 122 K N 1.436 121.780 120.400 -0.094 0.000 2.049 122 K HA -0.263 4.057 4.320 -0.000 0.000 0.219 122 K C 1.981 178.499 176.600 -0.137 0.000 1.056 122 K CA 2.268 58.480 56.287 -0.127 0.000 0.946 122 K CB -0.511 31.939 32.500 -0.083 0.000 0.723 122 K HN 0.889 nan 8.250 nan 0.000 0.453 123 E N 0.410 120.552 120.200 -0.098 0.000 2.274 123 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 123 E C 1.566 178.116 176.600 -0.084 0.000 0.996 123 E CA 1.192 57.540 56.400 -0.086 0.000 0.840 123 E CB -0.186 29.475 29.700 -0.066 0.000 0.772 123 E HN 0.542 nan 8.360 nan 0.000 0.491 124 E N 0.866 121.009 120.200 -0.096 0.000 2.072 124 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 124 E C 2.257 178.872 176.600 0.024 0.000 0.982 124 E CA 1.043 57.402 56.400 -0.068 0.000 0.803 124 E CB 0.090 29.683 29.700 -0.178 0.000 0.755 124 E HN 0.046 nan 8.360 nan 0.000 0.453 125 V N 1.528 121.368 119.914 -0.122 0.000 2.287 125 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 125 V C 2.265 178.253 176.094 -0.176 0.000 1.053 125 V CA 1.594 63.665 62.300 -0.381 0.000 1.027 125 V CB -0.439 30.956 31.823 -0.713 0.000 0.646 125 V HN 0.297 nan 8.190 nan 0.000 0.447 126 L N -0.311 120.829 121.223 -0.139 0.000 2.275 126 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 126 L C 2.576 179.423 176.870 -0.039 0.000 1.119 126 L CA 1.188 55.975 54.840 -0.087 0.000 0.790 126 L CB -0.484 41.517 42.059 -0.096 0.000 0.919 126 L HN 0.369 nan 8.230 nan 0.000 0.443 127 E N 0.209 120.396 120.200 -0.021 0.000 2.299 127 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 127 E C 1.825 178.447 176.600 0.037 0.000 0.998 127 E CA 0.653 57.053 56.400 0.000 0.000 0.851 127 E CB 0.413 30.107 29.700 -0.010 0.000 0.795 127 E HN 0.343 nan 8.360 nan 0.000 0.492 128 K N 0.278 120.724 120.400 0.076 0.000 2.141 128 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 128 K C 0.361 177.040 176.600 0.132 0.000 1.045 128 K CA 0.557 56.911 56.287 0.111 0.000 0.971 128 K CB 0.433 33.040 32.500 0.179 0.000 0.795 128 K HN -0.040 nan 8.250 nan 0.000 0.459 129 E N 1.112 121.401 120.200 0.148 0.000 2.489 129 E HA 0.192 4.542 4.350 -0.000 0.000 0.232 129 E C -2.262 174.400 176.600 0.102 0.000 0.990 129 E CA -1.908 54.587 56.400 0.159 0.000 0.768 129 E CB 1.469 31.296 29.700 0.211 0.000 1.270 129 E HN -0.077 nan 8.360 nan 0.000 0.423 130 P HA -0.128 nan 4.420 nan 0.000 0.221 130 P C 0.503 177.711 177.300 -0.153 0.000 1.145 130 P CA 1.188 64.252 63.100 -0.059 0.000 0.795 130 P CB 0.069 31.701 31.700 -0.114 0.000 0.775 131 Y N -1.581 118.732 120.300 0.022 0.000 2.458 131 Y HA 0.413 4.963 4.550 -0.000 0.000 0.256 131 Y C 1.378 177.294 175.900 0.026 0.000 1.159 131 Y CA -0.593 57.522 58.100 0.025 0.000 1.261 131 Y CB -0.486 37.995 38.460 0.035 0.000 1.119 131 Y HN -0.174 nan 8.280 nan 0.000 0.524 132 A N 0.216 123.111 122.820 0.125 0.000 2.425 132 A HA 0.231 4.551 4.320 -0.000 0.000 0.242 132 A C 0.822 178.424 177.584 0.030 0.000 1.077 132 A CA -0.114 51.965 52.037 0.069 0.000 0.781 132 A CB 0.035 19.040 19.000 0.009 0.000 1.020 132 A HN 0.195 nan 8.150 nan 0.000 0.494 133 S N 0.495 116.228 115.700 0.054 0.000 2.571 133 S HA 0.162 4.632 4.470 -0.000 0.000 0.298 133 S C 1.536 176.141 174.600 0.009 0.000 1.280 133 S CA 0.439 58.680 58.200 0.069 0.000 1.052 133 S CB 0.267 63.580 63.200 0.189 0.000 0.799 133 S HN 1.229 nan 8.310 nan 0.000 0.501 134 G N 2.278 111.093 108.800 0.025 0.000 2.712 134 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 134 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 134 G C 0.661 175.583 174.900 0.035 0.000 1.142 134 G CA 0.089 45.191 45.100 0.004 0.000 0.789 134 G HN 0.756 nan 8.290 nan 0.000 0.535 135 D N 0.725 121.181 120.400 0.093 0.000 2.340 135 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 135 D C 1.437 177.824 176.300 0.145 0.000 1.039 135 D CA -0.177 53.930 54.000 0.178 0.000 0.866 135 D CB 0.262 41.222 40.800 0.268 0.000 0.913 135 D HN 0.545 nan 8.370 nan 0.000 0.523 136 I N -2.648 117.865 120.570 -0.096 0.000 2.779 136 I HA 0.116 4.286 4.170 -0.000 0.000 0.285 136 I C 0.385 176.603 176.117 0.168 0.000 1.134 136 I CA -0.371 60.753 61.300 -0.293 0.000 1.398 136 I CB 0.447 38.147 38.000 -0.499 0.000 1.404 136 I HN -0.350 nan 8.210 nan 0.000 0.587 137 F N 3.076 122.898 119.950 -0.213 0.000 2.693 137 F HA 0.501 5.028 4.527 -0.000 0.000 0.303 137 F C 1.250 177.072 175.800 0.037 0.000 1.097 137 F CA -0.099 57.887 58.000 -0.022 0.000 1.330 137 F CB -0.372 38.670 39.000 0.069 0.000 1.067 137 F HN 0.979 nan 8.300 nan 0.000 0.565 138 G N 0.093 108.893 108.800 0.000 0.000 2.362 138 G HA2 0.438 4.398 3.960 -0.000 0.000 0.517 138 G HA3 0.438 4.398 3.960 -0.000 0.000 0.517 138 G C -1.503 173.114 174.900 -0.471 0.000 1.256 138 G CA -0.417 44.501 45.100 -0.304 0.000 1.027 138 G HN 0.688 nan 8.290 nan 0.000 0.491 139 A N -1.233 121.055 122.820 -0.886 0.000 2.605 139 A HA 0.952 5.272 4.320 -0.000 0.000 0.294 139 A C -0.018 177.265 177.584 -0.502 0.000 1.062 139 A CA 0.761 52.484 52.037 -0.523 0.000 0.682 139 A CB 0.978 19.728 19.000 -0.416 0.000 1.278 139 A HN 2.462 nan 8.150 nan 0.000 0.410 140 S N 0.377 116.103 115.700 0.044 0.000 2.537 140 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 140 S C -0.525 174.223 174.600 0.247 0.000 1.272 140 S CA -0.280 58.060 58.200 0.234 0.000 1.050 140 S CB 0.639 64.058 63.200 0.364 0.000 0.961 140 S HN 1.332 nan 8.310 nan 0.000 0.496 141 F N 3.520 123.467 119.950 -0.005 0.000 2.350 141 F HA 0.550 5.077 4.527 -0.000 0.000 0.365 141 F C -0.950 174.748 175.800 -0.170 0.000 1.122 141 F CA -1.835 56.031 58.000 -0.223 0.000 1.139 141 F CB 0.124 38.736 39.000 -0.646 0.000 1.220 141 F HN 0.496 nan 8.300 nan 0.000 0.499 142 I N 6.524 126.733 120.570 -0.601 0.000 2.276 142 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 142 I C 1.244 176.807 176.117 -0.923 0.000 1.109 142 I CA -0.124 60.779 61.300 -0.661 0.000 1.229 142 I CB 1.033 38.752 38.000 -0.468 0.000 1.452 142 I HN 0.634 nan 8.210 nan 0.000 0.497 143 Q N 3.232 122.348 119.800 -1.140 0.000 2.268 143 Q HA -0.224 4.116 4.340 -0.000 0.000 0.210 143 Q C 0.677 176.425 176.000 -0.420 0.000 0.988 143 Q CA 2.033 57.293 55.803 -0.906 0.000 0.883 143 Q CB 0.033 28.472 28.738 -0.499 0.000 0.911 143 Q HN 0.611 nan 8.270 nan 0.000 0.430 144 D N -0.750 119.453 120.400 -0.329 0.000 2.469 144 D HA 0.051 4.691 4.640 -0.000 0.000 0.213 144 D C -0.585 175.638 176.300 -0.129 0.000 1.135 144 D CA -0.002 53.895 54.000 -0.172 0.000 0.834 144 D CB 0.244 40.989 40.800 -0.092 0.000 1.009 144 D HN 0.201 nan 8.370 nan 0.000 0.507 145 D N 2.001 122.301 120.400 -0.167 0.000 2.600 145 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 145 D C 0.893 177.129 176.300 -0.107 0.000 1.119 145 D CA 0.012 53.945 54.000 -0.111 0.000 1.051 145 D CB 0.325 41.065 40.800 -0.100 0.000 1.106 145 D HN 0.041 nan 8.370 nan 0.000 0.491 146 V N -0.078 119.768 119.914 -0.113 0.000 3.441 146 V HA 0.615 4.735 4.120 -0.000 0.000 0.300 146 V C -0.021 176.022 176.094 -0.085 0.000 1.062 146 V CA -0.426 61.806 62.300 -0.113 0.000 1.064 146 V CB 1.242 32.977 31.823 -0.147 0.000 1.197 146 V HN 0.517 nan 8.190 nan 0.000 0.451 147 H N -0.650 118.341 119.070 -0.131 0.000 2.895 147 H HA 0.866 5.422 4.556 -0.000 0.000 0.373 147 H C -0.726 174.535 175.328 -0.113 0.000 1.174 147 H CA -0.481 55.477 56.048 -0.149 0.000 1.144 147 H CB 1.545 31.224 29.762 -0.138 0.000 1.793 147 H HN 0.853 nan 8.280 nan 0.000 0.551 148 V N -1.020 118.879 119.914 -0.025 0.000 3.155 148 V HA 0.552 4.672 4.120 -0.000 0.000 0.313 148 V C -0.313 175.830 176.094 0.081 0.000 1.162 148 V CA -1.207 61.082 62.300 -0.020 0.000 1.048 148 V CB 2.059 33.817 31.823 -0.108 0.000 1.092 148 V HN 0.922 nan 8.190 nan 0.000 0.447 149 E N 1.952 122.221 120.200 0.115 0.000 2.081 149 E HA 0.322 4.672 4.350 -0.000 0.000 0.281 149 E C -2.085 174.608 176.600 0.156 0.000 0.986 149 E CA -1.654 54.850 56.400 0.172 0.000 0.796 149 E CB 1.952 31.831 29.700 0.298 0.000 1.085 149 E HN 0.558 nan 8.360 nan 0.000 0.398 150 P HA -0.209 nan 4.420 nan 0.000 0.215 150 P C 1.131 178.446 177.300 0.025 0.000 1.157 150 P CA 0.993 64.129 63.100 0.061 0.000 0.868 150 P CB 0.026 31.754 31.700 0.048 0.000 0.788 151 Y N -0.558 119.642 120.300 -0.167 0.000 2.207 151 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 151 Y C 1.824 177.482 175.900 -0.403 0.000 1.156 151 Y CA 1.561 59.456 58.100 -0.342 0.000 1.182 151 Y CB -0.930 37.205 38.460 -0.542 0.000 0.979 151 Y HN -0.159 nan 8.280 nan 0.000 0.521 152 F N -1.719 118.217 119.950 -0.023 0.000 2.512 152 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 152 F C 2.132 177.847 175.800 -0.140 0.000 1.110 152 F CA 0.620 58.555 58.000 -0.108 0.000 1.446 152 F CB -0.384 38.615 39.000 -0.001 0.000 1.092 152 F HN -0.135 nan 8.300 nan 0.000 0.554 153 V N -0.966 118.970 119.914 0.036 0.000 2.307 153 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 153 V C 2.524 178.583 176.094 -0.059 0.000 1.045 153 V CA 1.709 63.990 62.300 -0.032 0.000 1.024 153 V CB -0.928 30.940 31.823 0.075 0.000 0.651 153 V HN 0.631 nan 8.190 nan 0.000 0.449 154 C N 0.835 120.103 119.300 -0.052 0.000 2.413 154 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 154 C C 2.952 177.846 174.990 -0.161 0.000 1.228 154 C CA 1.341 60.314 59.018 -0.075 0.000 1.731 154 C CB -0.997 26.640 27.740 -0.172 0.000 2.042 154 C HN 0.474 nan 8.230 nan 0.000 0.468 155 K N 1.101 121.306 120.400 -0.325 0.000 2.152 155 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 155 K C 2.166 178.678 176.600 -0.147 0.000 1.048 155 K CA 1.694 57.815 56.287 -0.276 0.000 0.933 155 K CB -0.986 31.309 32.500 -0.342 0.000 0.721 155 K HN 0.660 nan 8.250 nan 0.000 0.447 156 A N -0.266 122.471 122.820 -0.139 0.000 2.016 156 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 156 A C 2.043 179.463 177.584 -0.274 0.000 1.162 156 A CA 0.685 52.611 52.037 -0.184 0.000 0.662 156 A CB -0.456 18.424 19.000 -0.200 0.000 0.812 156 A HN 0.272 nan 8.150 nan 0.000 0.450 157 Y N -0.332 119.808 120.300 -0.266 0.000 2.153 157 Y HA -0.189 4.361 4.550 -0.000 0.000 0.289 157 Y C 2.623 178.389 175.900 -0.224 0.000 1.127 157 Y CA 1.336 59.227 58.100 -0.348 0.000 1.131 157 Y CB -0.113 38.181 38.460 -0.278 0.000 0.995 157 Y HN 0.116 nan 8.280 nan 0.000 0.505 158 V N 0.263 120.172 119.914 -0.009 0.000 2.287 158 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 158 V C 2.131 178.178 176.094 -0.077 0.000 1.053 158 V CA 2.290 64.550 62.300 -0.067 0.000 1.027 158 V CB -0.625 31.128 31.823 -0.116 0.000 0.646 158 V HN 0.240 nan 8.190 nan 0.000 0.447 159 K N 0.526 120.871 120.400 -0.091 0.000 2.097 159 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 159 K C 2.073 178.629 176.600 -0.073 0.000 1.050 159 K CA 1.418 57.650 56.287 -0.090 0.000 0.938 159 K CB -0.530 31.913 32.500 -0.095 0.000 0.718 159 K HN 0.418 nan 8.250 nan 0.000 0.442 160 A N 0.603 123.380 122.820 -0.072 0.000 1.873 160 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 160 A C 2.370 180.018 177.584 0.107 0.000 1.186 160 A CA 1.824 53.854 52.037 -0.013 0.000 0.616 160 A CB -1.110 17.815 19.000 -0.125 0.000 0.823 160 A HN 0.399 nan 8.150 nan 0.000 0.442 161 A N -0.179 122.732 122.820 0.151 0.000 1.883 161 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 161 A C 2.119 179.690 177.584 -0.022 0.000 1.186 161 A CA 2.038 54.133 52.037 0.096 0.000 0.624 161 A CB -0.563 18.465 19.000 0.047 0.000 0.822 161 A HN 0.533 nan 8.150 nan 0.000 0.444 162 K N -1.218 119.145 120.400 -0.062 0.000 2.015 162 K HA -0.195 4.125 4.320 -0.000 0.000 0.216 162 K C 2.102 178.664 176.600 -0.064 0.000 1.052 162 K CA 1.896 58.126 56.287 -0.095 0.000 0.937 162 K CB -0.318 32.116 32.500 -0.111 0.000 0.719 162 K HN 0.373 nan 8.250 nan 0.000 0.446 163 M N 0.369 119.940 119.600 -0.047 0.000 2.267 163 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 163 M C 1.770 178.054 176.300 -0.027 0.000 1.063 163 M CA 1.456 56.733 55.300 -0.038 0.000 1.090 163 M CB -0.656 31.920 32.600 -0.040 0.000 1.392 163 M HN 0.155 nan 8.290 nan 0.000 0.422 164 L N -1.009 120.201 121.223 -0.021 0.000 2.629 164 L HA 0.201 4.541 4.340 -0.000 0.000 0.230 164 L C 1.391 178.238 176.870 -0.038 0.000 1.151 164 L CA 0.256 55.079 54.840 -0.029 0.000 0.924 164 L CB -0.178 41.857 42.059 -0.040 0.000 1.137 164 L HN 0.562 nan 8.230 nan 0.000 0.457 165 G N -0.702 108.074 108.800 -0.039 0.000 2.253 165 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.209 165 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.209 165 G C 0.502 175.374 174.900 -0.046 0.000 0.997 165 G CA -0.201 44.881 45.100 -0.029 0.000 0.640 165 G HN 0.422 nan 8.290 nan 0.000 0.496 166 A N 0.288 123.058 122.820 -0.084 0.000 2.507 166 A HA 0.536 4.856 4.320 -0.000 0.000 0.235 166 A C 0.269 177.721 177.584 -0.220 0.000 1.070 166 A CA 0.849 52.800 52.037 -0.142 0.000 0.768 166 A CB 0.175 19.082 19.000 -0.155 0.000 1.011 166 A HN 0.474 nan 8.150 nan 0.000 0.502 167 E N 0.918 120.911 120.200 -0.344 0.000 2.155 167 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 167 E C -1.025 174.991 176.600 -0.973 0.000 0.886 167 E CA -0.498 55.556 56.400 -0.577 0.000 0.752 167 E CB 1.273 30.751 29.700 -0.370 0.000 1.133 167 E HN 0.472 nan 8.360 nan 0.000 0.414 168 I N 3.633 123.617 120.570 -0.976 0.000 2.377 168 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 168 I C -0.505 175.008 176.117 -1.008 0.000 0.987 168 I CA -0.635 60.167 61.300 -0.830 0.000 1.185 168 I CB 0.385 38.116 38.000 -0.449 0.000 1.341 168 I HN 0.495 nan 8.210 nan 0.000 0.455 169 F N 4.088 123.845 119.950 -0.321 0.000 2.532 169 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 169 F C 0.808 176.524 175.800 -0.140 0.000 1.112 169 F CA -0.702 57.186 58.000 -0.188 0.000 1.082 169 F CB 1.043 39.947 39.000 -0.160 0.000 1.319 169 F HN 0.441 nan 8.300 nan 0.000 0.457 170 E N 1.862 122.033 120.200 -0.048 0.000 2.376 170 E HA 0.122 4.472 4.350 -0.000 0.000 0.254 170 E C 0.083 176.566 176.600 -0.195 0.000 1.213 170 E CA -0.436 55.794 56.400 -0.284 0.000 0.945 170 E CB 0.230 29.550 29.700 -0.633 0.000 1.057 170 E HN 0.569 nan 8.360 nan 0.000 0.479 171 H N -1.361 117.741 119.070 0.054 0.000 2.731 171 H HA -0.140 4.416 4.556 -0.000 0.000 0.305 171 H C -0.708 174.656 175.328 0.060 0.000 1.132 171 H CA 0.966 57.040 56.048 0.042 0.000 1.148 171 H CB -2.416 27.366 29.762 0.033 0.000 1.379 171 H HN 0.245 nan 8.280 nan 0.000 0.398 172 T N 1.786 116.421 114.554 0.134 0.000 3.150 172 T HA 0.316 4.666 4.350 -0.000 0.000 0.383 172 T C -2.373 172.399 174.700 0.120 0.000 1.313 172 T CA -1.081 61.108 62.100 0.147 0.000 1.235 172 T CB 2.092 71.112 68.868 0.252 0.000 1.088 172 T HN 0.031 nan 8.240 nan 0.000 0.556 173 P HA 0.208 nan 4.420 nan 0.000 0.269 173 P C -0.416 176.917 177.300 0.054 0.000 1.209 173 P CA -0.454 62.683 63.100 0.061 0.000 0.776 173 P CB 0.639 32.355 31.700 0.026 0.000 0.876 174 V N 4.425 124.404 119.914 0.108 0.000 2.364 174 V HA 0.095 4.215 4.120 -0.000 0.000 0.272 174 V C 1.579 177.771 176.094 0.164 0.000 1.036 174 V CA 0.105 62.458 62.300 0.089 0.000 0.880 174 V CB 0.561 32.432 31.823 0.080 0.000 0.991 174 V HN 0.516 nan 8.190 nan 0.000 0.460 175 L N 4.123 125.386 121.223 0.066 0.000 2.095 175 L HA 0.177 4.517 4.340 -0.000 0.000 0.204 175 L C 0.980 177.919 176.870 0.115 0.000 1.080 175 L CA 1.063 55.935 54.840 0.053 0.000 0.759 175 L CB -0.063 42.008 42.059 0.020 0.000 0.914 175 L HN 0.631 nan 8.230 nan 0.000 0.439 176 H N -1.284 117.807 119.070 0.035 0.000 3.079 176 H HA 0.404 4.960 4.556 -0.000 0.000 0.356 176 H C -1.697 173.701 175.328 0.117 0.000 1.221 176 H CA -0.576 55.507 56.048 0.059 0.000 1.185 176 H CB 2.506 32.276 29.762 0.013 0.000 1.882 176 H HN -0.312 nan 8.280 nan 0.000 0.543 177 V N 3.740 123.612 119.914 -0.070 0.000 2.495 177 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 177 V C -0.055 176.033 176.094 -0.011 0.000 1.031 177 V CA -0.738 61.563 62.300 0.002 0.000 0.871 177 V CB 1.778 33.617 31.823 0.027 0.000 0.988 177 V HN 0.607 nan 8.190 nan 0.000 0.432 178 E N 3.362 123.648 120.200 0.143 0.000 2.256 178 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 178 E C -0.160 176.536 176.600 0.159 0.000 0.892 178 E CA -0.655 55.860 56.400 0.190 0.000 0.775 178 E CB 2.680 32.545 29.700 0.275 0.000 1.207 178 E HN 0.777 nan 8.360 nan 0.000 0.420 179 R N 0.306 120.879 120.500 0.121 0.000 2.566 179 R HA 0.208 4.548 4.340 -0.000 0.000 0.388 179 R C -0.081 176.264 176.300 0.075 0.000 0.989 179 R CA -0.185 55.968 56.100 0.088 0.000 1.164 179 R CB 0.265 30.580 30.300 0.025 0.000 1.459 179 R HN 0.163 nan 8.270 nan 0.000 0.553 180 D N 1.896 122.349 120.400 0.089 0.000 2.097 180 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 180 D C 1.183 177.514 176.300 0.051 0.000 0.989 180 D CA 1.621 55.659 54.000 0.063 0.000 0.827 180 D CB -0.478 40.361 40.800 0.064 0.000 0.966 180 D HN 0.389 nan 8.370 nan 0.000 0.456 181 G N 0.209 109.057 108.800 0.079 0.000 2.651 181 G HA2 0.082 4.042 3.960 -0.000 0.000 0.260 181 G HA3 0.082 4.042 3.960 -0.000 0.000 0.260 181 G C 0.443 175.349 174.900 0.010 0.000 1.216 181 G CA -0.342 44.788 45.100 0.050 0.000 0.913 181 G HN -0.010 nan 8.290 nan 0.000 0.535 182 E N -0.762 119.396 120.200 -0.070 0.000 2.478 182 E HA 0.318 4.668 4.350 -0.000 0.000 0.194 182 E C 0.986 177.507 176.600 -0.131 0.000 1.045 182 E CA 0.335 56.674 56.400 -0.101 0.000 0.868 182 E CB 0.457 30.081 29.700 -0.126 0.000 0.885 182 E HN 0.501 nan 8.360 nan 0.000 0.505 183 A N 0.590 123.316 122.820 -0.157 0.000 2.355 183 A HA 0.513 4.833 4.320 -0.000 0.000 0.317 183 A C -0.725 177.040 177.584 0.302 0.000 1.094 183 A CA -0.682 51.336 52.037 -0.032 0.000 0.764 183 A CB 0.785 19.596 19.000 -0.315 0.000 1.230 183 A HN 0.110 nan 8.150 nan 0.000 0.448 184 L N 1.355 122.760 121.223 0.304 0.000 2.426 184 L HA 0.289 4.628 4.340 -0.000 0.000 0.271 184 L C -0.815 176.361 176.870 0.511 0.000 1.169 184 L CA 0.302 55.332 54.840 0.317 0.000 0.836 184 L CB 0.420 42.571 42.059 0.154 0.000 1.112 184 L HN 0.687 nan 8.230 nan 0.000 0.465 185 F N 4.270 124.320 119.950 0.167 0.000 2.539 185 F HA 0.510 5.037 4.527 -0.000 0.000 0.328 185 F C -0.271 175.533 175.800 0.006 0.000 1.148 185 F CA -1.035 57.001 58.000 0.060 0.000 0.940 185 F CB 1.329 40.332 39.000 0.004 0.000 1.194 185 F HN 0.200 nan 8.300 nan 0.000 0.438 186 I N 1.856 122.196 120.570 -0.383 0.000 2.562 186 I HA 0.649 4.819 4.170 -0.000 0.000 0.301 186 I C -1.320 174.508 176.117 -0.483 0.000 1.003 186 I CA -0.737 60.371 61.300 -0.319 0.000 1.127 186 I CB 1.999 39.817 38.000 -0.303 0.000 1.304 186 I HN 0.410 nan 8.210 nan 0.000 0.446 187 K N 3.168 123.410 120.400 -0.263 0.000 2.323 187 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 187 K C -0.571 175.913 176.600 -0.193 0.000 0.947 187 K CA -0.616 55.525 56.287 -0.242 0.000 0.819 187 K CB 2.030 34.464 32.500 -0.110 0.000 1.109 187 K HN 0.919 nan 8.250 nan 0.000 0.429 188 T N -0.937 113.483 114.554 -0.224 0.000 2.930 188 T HA 0.440 4.790 4.350 -0.000 0.000 0.290 188 T C -2.175 172.460 174.700 -0.108 0.000 1.052 188 T CA -2.088 59.915 62.100 -0.162 0.000 1.017 188 T CB 1.544 70.287 68.868 -0.208 0.000 1.137 188 T HN 0.192 nan 8.240 nan 0.000 0.511 189 P HA 0.194 nan 4.420 nan 0.000 0.242 189 P C 1.004 178.276 177.300 -0.047 0.000 1.197 189 P CA 0.286 63.358 63.100 -0.047 0.000 0.765 189 P CB 0.156 31.841 31.700 -0.025 0.000 0.936 190 S N -1.472 114.192 115.700 -0.061 0.000 2.497 190 S HA 0.446 4.916 4.470 -0.000 0.000 0.221 190 S C 0.940 175.492 174.600 -0.081 0.000 1.037 190 S CA 0.590 58.755 58.200 -0.057 0.000 0.920 190 S CB 0.222 63.394 63.200 -0.047 0.000 0.800 190 S HN 0.360 nan 8.310 nan 0.000 0.505 191 G N 1.339 110.069 108.800 -0.115 0.000 2.306 191 G HA2 0.247 4.207 3.960 -0.000 0.000 0.340 191 G HA3 0.247 4.207 3.960 -0.000 0.000 0.340 191 G C -2.309 172.473 174.900 -0.197 0.000 1.630 191 G CA -0.956 44.068 45.100 -0.127 0.000 0.937 191 G HN 0.032 nan 8.290 nan 0.000 0.693 192 D N -0.715 119.547 120.400 -0.230 0.000 2.387 192 D HA 0.735 5.375 4.640 -0.000 0.000 0.255 192 D C 0.504 176.567 176.300 -0.394 0.000 1.081 192 D CA -0.174 53.564 54.000 -0.437 0.000 0.994 192 D CB 2.168 42.584 40.800 -0.641 0.000 1.127 192 D HN 1.184 nan 8.370 nan 0.000 0.513 193 V N -3.332 116.227 119.914 -0.591 0.000 3.012 193 V HA 0.499 4.619 4.120 -0.000 0.000 0.307 193 V C -1.196 174.828 176.094 -0.117 0.000 1.166 193 V CA -1.299 60.868 62.300 -0.222 0.000 0.974 193 V CB 1.105 32.992 31.823 0.106 0.000 1.040 193 V HN 0.517 nan 8.190 nan 0.000 0.428 194 W N 1.663 123.162 121.300 0.332 0.000 2.150 194 W HA 0.695 5.355 4.660 -0.000 0.000 0.341 194 W C 0.462 177.134 176.519 0.255 0.000 1.276 194 W CA 0.409 58.013 57.345 0.432 0.000 1.238 194 W CB 1.225 30.995 29.460 0.517 0.000 1.128 194 W HN 1.038 nan 8.180 nan 0.000 0.581 195 A N 2.017 125.151 122.820 0.523 0.000 2.459 195 A HA 0.299 4.619 4.320 -0.000 0.000 0.296 195 A C 0.181 177.887 177.584 0.203 0.000 1.039 195 A CA -0.774 51.416 52.037 0.255 0.000 0.698 195 A CB 1.052 20.160 19.000 0.179 0.000 1.261 195 A HN 0.688 nan 8.150 nan 0.000 0.405 196 N N 0.969 119.750 118.700 0.134 0.000 2.270 196 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 196 N C -0.263 175.023 175.510 -0.374 0.000 1.016 196 N CA 1.200 54.221 53.050 -0.049 0.000 0.870 196 N CB 0.001 38.503 38.487 0.025 0.000 0.979 196 N HN 0.753 nan 8.380 nan 0.000 0.431 197 H N -0.837 118.274 119.070 0.069 0.000 2.856 197 H HA 0.341 4.897 4.556 -0.000 0.000 0.355 197 H C -0.957 174.372 175.328 0.001 0.000 1.079 197 H CA -0.521 55.543 56.048 0.027 0.000 1.240 197 H CB 2.029 31.802 29.762 0.018 0.000 1.701 197 H HN -0.310 nan 8.280 nan 0.000 0.527 198 V N 3.632 123.581 119.914 0.060 0.000 2.459 198 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 198 V C -0.016 176.002 176.094 -0.127 0.000 1.029 198 V CA -0.745 61.528 62.300 -0.044 0.000 0.874 198 V CB 1.956 33.715 31.823 -0.106 0.000 0.985 198 V HN 0.454 nan 8.190 nan 0.000 0.438 199 V N 5.320 125.146 119.914 -0.145 0.000 2.378 199 V HA 0.381 4.501 4.120 -0.000 0.000 0.288 199 V C -0.090 175.845 176.094 -0.265 0.000 1.016 199 V CA -0.752 61.432 62.300 -0.193 0.000 0.840 199 V CB 1.762 33.530 31.823 -0.091 0.000 0.994 199 V HN 0.567 nan 8.190 nan 0.000 0.431 200 V N 4.566 124.243 119.914 -0.396 0.000 2.389 200 V HA 0.546 4.666 4.120 -0.000 0.000 0.264 200 V C 0.789 176.841 176.094 -0.070 0.000 1.049 200 V CA 0.343 62.437 62.300 -0.345 0.000 0.932 200 V CB 1.087 32.647 31.823 -0.438 0.000 1.011 200 V HN 1.033 nan 8.190 nan 0.000 0.475 201 A N 3.626 126.419 122.820 -0.045 0.000 3.253 201 A HA 0.489 4.809 4.320 -0.000 0.000 0.290 201 A C 0.684 178.314 177.584 0.077 0.000 0.950 201 A CA -0.231 51.834 52.037 0.045 0.000 0.986 201 A CB 0.544 19.549 19.000 0.008 0.000 1.104 201 A HN 0.617 nan 8.150 nan 0.000 0.481 202 S N 0.258 116.038 115.700 0.133 0.000 2.574 202 S HA 0.458 4.928 4.470 -0.000 0.000 0.242 202 S C 1.319 176.096 174.600 0.296 0.000 0.982 202 S CA 0.379 58.720 58.200 0.235 0.000 0.977 202 S CB 0.002 63.400 63.200 0.331 0.000 0.814 202 S HN 1.793 nan 8.310 nan 0.000 0.464 203 G N 1.546 110.433 108.800 0.144 0.000 2.582 203 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.288 203 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.288 203 G C 0.818 175.580 174.900 -0.230 0.000 1.247 203 G CA 0.088 45.211 45.100 0.038 0.000 0.972 203 G HN 0.550 nan 8.290 nan 0.000 0.557 204 V N 0.973 120.627 119.914 -0.434 0.000 3.241 204 V HA 0.052 4.172 4.120 -0.000 0.000 0.269 204 V C 1.522 177.346 176.094 -0.449 0.000 1.151 204 V CA 2.225 64.160 62.300 -0.608 0.000 1.158 204 V CB -0.509 30.858 31.823 -0.760 0.000 0.764 204 V HN 0.556 nan 8.190 nan 0.000 0.508 205 W N -1.047 120.305 121.300 0.087 0.000 3.223 205 W HA 0.321 4.981 4.660 -0.000 0.000 0.389 205 W C 1.892 178.516 176.519 0.174 0.000 1.118 205 W CA -0.115 57.339 57.345 0.181 0.000 1.902 205 W CB -0.371 29.204 29.460 0.192 0.000 1.094 205 W HN 0.262 nan 8.180 nan 0.000 0.666 206 S N 0.465 116.256 115.700 0.152 0.000 2.436 206 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 206 S C 2.246 177.228 174.600 0.636 0.000 1.014 206 S CA 1.187 59.595 58.200 0.347 0.000 0.950 206 S CB -0.169 63.107 63.200 0.127 0.000 0.784 206 S HN 0.421 nan 8.310 nan 0.000 0.504 207 G N 2.372 111.519 108.800 0.578 0.000 2.529 207 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 207 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 207 G C 1.355 176.531 174.900 0.459 0.000 1.177 207 G CA 1.344 46.842 45.100 0.664 0.000 0.773 207 G HN 0.494 nan 8.290 nan 0.000 0.573 208 M N -0.503 119.260 119.600 0.272 0.000 2.103 208 M HA -0.175 4.305 4.480 -0.000 0.000 0.255 208 M C 2.295 178.580 176.300 -0.026 0.000 1.074 208 M CA 1.999 57.315 55.300 0.027 0.000 1.090 208 M CB -0.305 32.183 32.600 -0.186 0.000 1.325 208 M HN 0.261 nan 8.290 nan 0.000 0.403 209 F N -0.900 119.186 119.950 0.227 0.000 2.325 209 F HA -0.047 4.480 4.527 -0.000 0.000 0.299 209 F C 1.743 177.670 175.800 0.212 0.000 1.090 209 F CA 0.863 58.956 58.000 0.156 0.000 1.392 209 F CB -0.487 38.574 39.000 0.102 0.000 1.053 209 F HN 0.079 nan 8.300 nan 0.000 0.521 210 F N 0.676 120.881 119.950 0.426 0.000 2.075 210 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 210 F C 2.476 178.354 175.800 0.130 0.000 1.113 210 F CA 1.516 59.640 58.000 0.207 0.000 1.218 210 F CB -0.526 38.483 39.000 0.015 0.000 0.984 210 F HN -0.245 nan 8.300 nan 0.000 0.472 211 K N 0.152 120.737 120.400 0.307 0.000 2.044 211 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 211 K C 2.058 178.743 176.600 0.142 0.000 1.049 211 K CA 1.809 58.202 56.287 0.175 0.000 0.927 211 K CB -0.378 32.202 32.500 0.133 0.000 0.713 211 K HN 0.364 nan 8.250 nan 0.000 0.443 212 Q N -0.182 119.687 119.800 0.115 0.000 2.308 212 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 212 Q C 1.194 177.250 176.000 0.094 0.000 0.985 212 Q CA 1.014 56.845 55.803 0.047 0.000 0.881 212 Q CB 0.081 28.760 28.738 -0.099 0.000 0.917 212 Q HN 0.303 nan 8.270 nan 0.000 0.443 213 L N -1.504 119.828 121.223 0.181 0.000 3.014 213 L HA 0.311 4.651 4.340 -0.000 0.000 0.263 213 L C 0.749 177.794 176.870 0.292 0.000 1.207 213 L CA 0.089 55.078 54.840 0.248 0.000 1.017 213 L CB 0.855 43.127 42.059 0.355 0.000 1.360 213 L HN 0.234 nan 8.230 nan 0.000 0.560 214 G N 0.540 109.457 108.800 0.196 0.000 2.141 214 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 214 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 214 G C -0.152 174.814 174.900 0.110 0.000 0.982 214 G CA -0.193 44.998 45.100 0.151 0.000 0.662 214 G HN 0.210 nan 8.290 nan 0.000 0.527 215 L N 0.988 122.279 121.223 0.114 0.000 2.329 215 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 215 L C 1.221 178.106 176.870 0.025 0.000 1.014 215 L CA -0.737 54.130 54.840 0.045 0.000 0.814 215 L CB 1.408 43.493 42.059 0.043 0.000 1.257 215 L HN 0.289 nan 8.230 nan 0.000 0.424 216 N N 1.870 120.526 118.700 -0.074 0.000 2.313 216 N HA -0.006 4.734 4.740 -0.000 0.000 0.207 216 N C -0.531 174.846 175.510 -0.222 0.000 1.141 216 N CA -0.242 52.750 53.050 -0.096 0.000 0.830 216 N CB -0.078 38.367 38.487 -0.070 0.000 1.008 216 N HN 0.595 nan 8.380 nan 0.000 0.481 217 N N 1.152 119.590 118.700 -0.437 0.000 2.452 217 N HA 0.147 4.887 4.740 -0.000 0.000 0.266 217 N C -0.480 174.670 175.510 -0.599 0.000 1.209 217 N CA 0.127 52.694 53.050 -0.806 0.000 0.929 217 N CB 1.025 38.401 38.487 -1.852 0.000 1.063 217 N HN 0.310 nan 8.380 nan 0.000 0.472 218 A N 3.091 125.627 122.820 -0.474 0.000 2.324 218 A HA 0.647 4.967 4.320 -0.000 0.000 0.330 218 A C -0.910 176.438 177.584 -0.395 0.000 1.165 218 A CA -0.579 51.303 52.037 -0.259 0.000 0.813 218 A CB 0.480 19.412 19.000 -0.113 0.000 1.197 218 A HN 0.567 nan 8.150 nan 0.000 0.484 219 F N 1.337 121.296 119.950 0.015 0.000 2.458 219 F HA 0.543 5.070 4.527 -0.000 0.000 0.336 219 F C -0.118 175.674 175.800 -0.014 0.000 1.114 219 F CA -0.573 57.435 58.000 0.013 0.000 0.987 219 F CB 1.919 40.949 39.000 0.049 0.000 1.130 219 F HN 0.434 nan 8.300 nan 0.000 0.458 220 L N 6.917 128.175 121.223 0.060 0.000 2.307 220 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 220 L C -2.432 174.318 176.870 -0.199 0.000 1.023 220 L CA -2.274 52.522 54.840 -0.073 0.000 0.810 220 L CB 1.334 43.350 42.059 -0.072 0.000 1.231 220 L HN 0.244 nan 8.230 nan 0.000 0.423 221 P HA 0.164 nan 4.420 nan 0.000 0.279 221 P C -1.293 175.843 177.300 -0.274 0.000 1.239 221 P CA -0.222 62.548 63.100 -0.550 0.000 0.789 221 P CB 1.471 32.497 31.700 -1.124 0.000 0.933 222 V N 3.891 123.744 119.914 -0.101 0.000 2.304 222 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 222 V C 0.694 176.750 176.094 -0.063 0.000 1.018 222 V CA -0.764 61.528 62.300 -0.013 0.000 0.814 222 V CB 0.946 32.896 31.823 0.211 0.000 1.021 222 V HN 0.518 nan 8.190 nan 0.000 0.440 223 K N 3.277 123.631 120.400 -0.076 0.000 2.416 223 K HA 0.436 4.756 4.320 -0.000 0.000 0.283 223 K C 0.368 176.939 176.600 -0.048 0.000 1.037 223 K CA 0.074 56.328 56.287 -0.054 0.000 0.995 223 K CB 0.824 33.303 32.500 -0.036 0.000 0.938 223 K HN 0.865 nan 8.250 nan 0.000 0.475 224 G N 3.928 112.702 108.800 -0.044 0.000 2.478 224 G HA2 0.291 4.251 3.960 -0.000 0.000 0.317 224 G HA3 0.291 4.251 3.960 -0.000 0.000 0.317 224 G C -1.247 173.604 174.900 -0.082 0.000 1.259 224 G CA -0.582 44.482 45.100 -0.061 0.000 0.933 224 G HN 0.658 nan 8.290 nan 0.000 0.478 225 E N 0.654 120.772 120.200 -0.137 0.000 2.166 225 E HA 0.533 4.883 4.350 -0.000 0.000 0.275 225 E C -0.678 175.708 176.600 -0.356 0.000 0.941 225 E CA -0.482 55.793 56.400 -0.209 0.000 0.784 225 E CB 1.977 31.587 29.700 -0.150 0.000 1.115 225 E HN 0.454 nan 8.360 nan 0.000 0.399 226 C N 2.179 121.091 119.300 -0.646 0.000 3.044 226 C HA 0.748 5.208 4.460 -0.000 0.000 0.315 226 C C -0.998 173.370 174.990 -1.036 0.000 1.320 226 C CA -0.786 57.682 59.018 -0.917 0.000 1.582 226 C CB 0.576 27.549 27.740 -1.279 0.000 2.039 226 C HN 0.767 nan 8.230 nan 0.000 0.466 227 L N 0.304 121.057 121.223 -0.782 0.000 2.341 227 L HA 1.013 5.353 4.340 -0.000 0.000 0.254 227 L C -0.323 176.458 176.870 -0.149 0.000 1.040 227 L CA -0.269 54.321 54.840 -0.416 0.000 0.837 227 L CB 1.645 43.619 42.059 -0.141 0.000 1.425 227 L HN 0.728 nan 8.230 nan 0.000 0.414 228 S N -0.187 115.587 115.700 0.125 0.000 2.548 228 S HA 0.956 5.426 4.470 -0.000 0.000 0.286 228 S C -0.549 174.039 174.600 -0.020 0.000 1.098 228 S CA -0.118 58.143 58.200 0.102 0.000 0.930 228 S CB 1.691 64.990 63.200 0.166 0.000 1.070 228 S HN 1.672 nan 8.310 nan 0.000 0.480 229 V N -1.828 118.034 119.914 -0.088 0.000 3.074 229 V HA 0.770 4.890 4.120 -0.000 0.000 0.314 229 V C -1.441 174.553 176.094 -0.166 0.000 1.117 229 V CA -1.446 60.814 62.300 -0.066 0.000 1.014 229 V CB 0.941 32.774 31.823 0.017 0.000 1.057 229 V HN 1.003 nan 8.190 nan 0.000 0.438 230 W N 1.720 123.045 121.300 0.043 0.000 2.322 230 W HA 0.537 5.197 4.660 -0.000 0.000 0.307 230 W C 0.452 176.982 176.519 0.017 0.000 1.220 230 W CA 0.188 57.551 57.345 0.030 0.000 1.210 230 W CB 0.935 30.409 29.460 0.024 0.000 1.223 230 W HN 0.767 nan 8.180 nan 0.000 0.511 231 N N 2.851 121.701 118.700 0.250 0.000 2.955 231 N HA 0.085 4.825 4.740 -0.000 0.000 0.242 231 N C -0.061 175.533 175.510 0.139 0.000 1.123 231 N CA 0.021 53.154 53.050 0.139 0.000 0.949 231 N CB 0.249 38.780 38.487 0.073 0.000 1.214 231 N HN 0.303 nan 8.380 nan 0.000 0.504 232 D N 0.868 121.338 120.400 0.118 0.000 2.349 232 D HA 0.048 4.688 4.640 -0.000 0.000 0.214 232 D C -0.070 176.240 176.300 0.017 0.000 1.063 232 D CA 0.371 54.413 54.000 0.069 0.000 0.847 232 D CB 0.622 41.447 40.800 0.041 0.000 0.933 232 D HN 0.505 nan 8.370 nan 0.000 0.513 233 D N -0.154 120.239 120.400 -0.010 0.000 2.455 233 D HA 0.171 4.811 4.640 -0.000 0.000 0.228 233 D C 0.921 177.145 176.300 -0.126 0.000 1.070 233 D CA 0.078 54.046 54.000 -0.053 0.000 0.881 233 D CB 1.527 42.295 40.800 -0.053 0.000 1.087 233 D HN 0.313 nan 8.370 nan 0.000 0.498 234 I N -1.880 118.586 120.570 -0.173 0.000 2.828 234 I HA 0.582 4.752 4.170 -0.000 0.000 0.302 234 I C -2.781 173.243 176.117 -0.155 0.000 1.101 234 I CA -2.460 58.645 61.300 -0.324 0.000 1.031 234 I CB 2.705 40.269 38.000 -0.727 0.000 1.231 234 I HN -0.352 nan 8.210 nan 0.000 0.427 235 P HA 0.382 nan 4.420 nan 0.000 0.280 235 P C -1.215 176.105 177.300 0.034 0.000 1.244 235 P CA -0.226 62.879 63.100 0.008 0.000 0.784 235 P CB 1.762 33.498 31.700 0.060 0.000 0.913 236 L N 3.040 124.299 121.223 0.059 0.000 2.611 236 L HA 0.315 4.655 4.340 -0.000 0.000 0.263 236 L C 0.429 177.362 176.870 0.106 0.000 0.969 236 L CA 0.263 55.154 54.840 0.086 0.000 0.894 236 L CB 1.352 43.451 42.059 0.066 0.000 1.229 236 L HN 0.296 nan 8.230 nan 0.000 0.416 237 T N 1.076 115.699 114.554 0.114 0.000 3.018 237 T HA 0.234 4.584 4.350 -0.000 0.000 0.246 237 T C 0.483 175.254 174.700 0.118 0.000 1.026 237 T CA 0.323 62.516 62.100 0.155 0.000 1.081 237 T CB 0.162 69.106 68.868 0.127 0.000 0.970 237 T HN 0.316 nan 8.240 nan 0.000 0.475 238 K N 2.325 122.761 120.400 0.060 0.000 2.172 238 K HA 0.426 4.746 4.320 -0.000 0.000 0.276 238 K C -0.371 176.256 176.600 0.046 0.000 1.013 238 K CA -0.234 56.058 56.287 0.009 0.000 0.913 238 K CB 1.033 33.441 32.500 -0.153 0.000 1.055 238 K HN -0.018 nan 8.250 nan 0.000 0.461 239 T N 3.468 118.036 114.554 0.024 0.000 2.902 239 T HA 0.070 4.420 4.350 -0.000 0.000 0.301 239 T C 0.131 174.924 174.700 0.155 0.000 1.012 239 T CA -0.002 62.126 62.100 0.047 0.000 1.151 239 T CB 0.023 68.900 68.868 0.014 0.000 0.946 239 T HN 0.240 nan 8.240 nan 0.000 0.542 240 L N 4.074 125.411 121.223 0.191 0.000 2.289 240 L HA 0.546 4.886 4.340 -0.000 0.000 0.285 240 L C -0.589 176.477 176.870 0.325 0.000 1.049 240 L CA -0.929 54.067 54.840 0.259 0.000 0.804 240 L CB 0.730 42.912 42.059 0.205 0.000 1.195 240 L HN 0.673 nan 8.230 nan 0.000 0.428 241 Y N 3.601 124.036 120.300 0.225 0.000 2.421 241 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 241 Y C -1.017 175.068 175.900 0.310 0.000 0.996 241 Y CA -0.647 57.600 58.100 0.246 0.000 1.046 241 Y CB 1.417 39.995 38.460 0.198 0.000 1.226 241 Y HN 0.582 nan 8.280 nan 0.000 0.445 242 H N 5.431 124.392 119.070 -0.182 0.000 3.029 242 H HA 0.200 4.756 4.556 -0.000 0.000 0.358 242 H C -0.851 174.305 175.328 -0.286 0.000 1.129 242 H CA -0.148 55.891 56.048 -0.015 0.000 1.230 242 H CB 1.893 31.779 29.762 0.207 0.000 1.827 242 H HN 0.862 nan 8.280 nan 0.000 0.530 243 D N 4.076 124.081 120.400 -0.657 0.000 2.701 243 D HA -0.241 4.399 4.640 -0.000 0.000 0.235 243 D C 0.773 176.866 176.300 -0.344 0.000 1.155 243 D CA 2.035 55.719 54.000 -0.527 0.000 0.649 243 D CB -1.430 38.937 40.800 -0.722 0.000 1.050 243 D HN 1.114 nan 8.370 nan 0.000 0.425 244 A N -2.403 120.168 122.820 -0.414 0.000 3.172 244 A HA -0.278 4.042 4.320 -0.000 0.000 0.263 244 A C 0.896 178.323 177.584 -0.263 0.000 1.215 244 A CA 1.117 53.031 52.037 -0.203 0.000 1.065 244 A CB -2.118 16.884 19.000 0.003 0.000 1.148 244 A HN 0.768 nan 8.150 nan 0.000 0.904 245 C N -0.756 118.253 119.300 -0.484 0.000 2.454 245 C HA 0.897 5.357 4.460 -0.000 0.000 0.336 245 C C -0.190 174.583 174.990 -0.361 0.000 1.189 245 C CA -0.015 58.735 59.018 -0.447 0.000 1.877 245 C CB 1.062 28.591 27.740 -0.351 0.000 2.348 245 C HN 1.067 nan 8.230 nan 0.000 0.508 246 Y N -0.904 119.301 120.300 -0.160 0.000 2.609 246 Y HA 0.826 5.376 4.550 -0.000 0.000 0.336 246 Y C -1.220 174.666 175.900 -0.024 0.000 1.129 246 Y CA -1.652 56.420 58.100 -0.046 0.000 1.040 246 Y CB 0.607 39.100 38.460 0.055 0.000 1.310 246 Y HN 0.477 nan 8.280 nan 0.000 0.460 247 I N 2.850 123.533 120.570 0.187 0.000 2.439 247 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 247 I C -1.237 174.933 176.117 0.087 0.000 1.021 247 I CA -1.034 60.330 61.300 0.106 0.000 1.091 247 I CB 1.987 40.024 38.000 0.061 0.000 1.242 247 I HN 0.490 nan 8.210 nan 0.000 0.439 248 V N 8.267 128.199 119.914 0.029 0.000 2.334 248 V HA 0.371 4.491 4.120 -0.000 0.000 0.281 248 V C -2.270 173.707 176.094 -0.195 0.000 1.016 248 V CA -1.707 60.478 62.300 -0.192 0.000 0.832 248 V CB 1.471 33.096 31.823 -0.330 0.000 0.999 248 V HN 0.511 nan 8.190 nan 0.000 0.439 249 P HA 0.399 nan 4.420 nan 0.000 0.291 249 P C -0.381 176.955 177.300 0.060 0.000 1.340 249 P CA -0.361 62.716 63.100 -0.040 0.000 0.799 249 P CB 0.667 32.379 31.700 0.019 0.000 0.917 250 R N 2.277 122.838 120.500 0.103 0.000 2.528 250 R HA 0.248 4.588 4.340 -0.000 0.000 0.271 250 R C 1.389 177.821 176.300 0.221 0.000 1.056 250 R CA -0.627 55.605 56.100 0.220 0.000 1.117 250 R CB 0.897 31.261 30.300 0.106 0.000 1.085 250 R HN 0.353 nan 8.270 nan 0.000 0.530 251 K N 0.378 120.907 120.400 0.215 0.000 2.574 251 K HA -0.080 4.240 4.320 -0.000 0.000 0.193 251 K C 1.308 177.957 176.600 0.082 0.000 1.035 251 K CA 1.057 57.409 56.287 0.109 0.000 0.982 251 K CB 0.113 32.623 32.500 0.017 0.000 0.795 251 K HN 0.527 nan 8.250 nan 0.000 0.491 252 S N -1.106 114.654 115.700 0.099 0.000 2.503 252 S HA 0.174 4.644 4.470 -0.000 0.000 0.215 252 S C 1.511 176.255 174.600 0.241 0.000 1.003 252 S CA 0.249 58.530 58.200 0.134 0.000 0.910 252 S CB 0.518 63.772 63.200 0.089 0.000 0.790 252 S HN 0.392 nan 8.310 nan 0.000 0.514 253 G N 1.177 110.086 108.800 0.182 0.000 2.201 253 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.212 253 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.212 253 G C 0.118 175.103 174.900 0.142 0.000 0.994 253 G CA -0.362 44.886 45.100 0.246 0.000 0.644 253 G HN 0.536 nan 8.290 nan 0.000 0.508 254 R N -0.137 120.294 120.500 -0.115 0.000 2.531 254 R HA 0.699 5.039 4.340 -0.000 0.000 0.273 254 R C 0.099 176.327 176.300 -0.121 0.000 1.070 254 R CA -0.270 55.630 56.100 -0.334 0.000 1.112 254 R CB 0.715 30.697 30.300 -0.529 0.000 1.049 254 R HN 0.235 nan 8.270 nan 0.000 0.508 255 L N 1.814 122.973 121.223 -0.106 0.000 2.341 255 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 255 L C -0.562 176.302 176.870 -0.010 0.000 1.005 255 L CA -1.138 53.680 54.840 -0.038 0.000 0.818 255 L CB 1.964 44.016 42.059 -0.011 0.000 1.259 255 L HN 0.264 nan 8.230 nan 0.000 0.418 256 V N 4.022 123.958 119.914 0.037 0.000 2.383 256 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 256 V C 0.061 176.217 176.094 0.103 0.000 1.036 256 V CA -0.474 61.910 62.300 0.140 0.000 0.889 256 V CB 1.851 33.805 31.823 0.219 0.000 0.985 256 V HN 0.453 nan 8.190 nan 0.000 0.459 257 V N 4.070 123.981 119.914 -0.004 0.000 2.604 257 V HA 1.010 5.130 4.120 -0.000 0.000 0.305 257 V C 0.468 176.369 176.094 -0.323 0.000 1.043 257 V CA -0.070 62.140 62.300 -0.150 0.000 0.888 257 V CB 1.467 33.200 31.823 -0.151 0.000 0.995 257 V HN 1.034 nan 8.190 nan 0.000 0.429 258 G N 2.075 110.459 108.800 -0.693 0.000 2.600 258 G HA2 0.903 4.863 3.960 -0.000 0.000 0.293 258 G HA3 0.903 4.863 3.960 -0.000 0.000 0.293 258 G C -1.548 172.727 174.900 -1.041 0.000 1.408 258 G CA -0.064 44.578 45.100 -0.763 0.000 0.782 258 G HN 1.291 nan 8.290 nan 0.000 0.482 259 A N -0.440 122.031 122.820 -0.581 0.000 2.589 259 A HA 0.870 5.190 4.320 -0.000 0.000 0.296 259 A C 0.152 177.616 177.584 -0.199 0.000 1.062 259 A CA 0.224 52.076 52.037 -0.309 0.000 0.686 259 A CB 0.880 19.808 19.000 -0.120 0.000 1.282 259 A HN 1.989 nan 8.150 nan 0.000 0.404 260 T N -0.266 114.189 114.554 -0.164 0.000 2.766 260 T HA 0.610 4.960 4.350 -0.000 0.000 0.295 260 T C 0.230 174.881 174.700 -0.081 0.000 1.024 260 T CA -0.182 61.847 62.100 -0.117 0.000 1.018 260 T CB 0.292 69.098 68.868 -0.104 0.000 1.002 260 T HN 0.547 nan 8.240 nan 0.000 0.532 261 M N 1.506 121.072 119.600 -0.057 0.000 2.124 261 M HA 0.355 4.835 4.480 -0.000 0.000 0.280 261 M C -0.974 175.315 176.300 -0.019 0.000 0.954 261 M CA -0.446 54.839 55.300 -0.025 0.000 0.958 261 M CB 2.128 34.732 32.600 0.006 0.000 1.611 261 M HN 0.682 nan 8.290 nan 0.000 0.449 262 K N 4.358 124.746 120.400 -0.021 0.000 2.626 262 K HA 0.408 4.728 4.320 -0.000 0.000 0.223 262 K C -2.620 173.961 176.600 -0.030 0.000 0.992 262 K CA -1.426 54.847 56.287 -0.023 0.000 1.024 262 K CB 1.811 34.295 32.500 -0.027 0.000 1.225 262 K HN 0.254 nan 8.250 nan 0.000 0.498 263 P HA 0.028 nan 4.420 nan 0.000 0.275 263 P C 0.706 177.970 177.300 -0.060 0.000 1.228 263 P CA 0.556 63.632 63.100 -0.040 0.000 0.786 263 P CB 1.179 32.866 31.700 -0.022 0.000 0.927 264 G N 1.056 109.785 108.800 -0.117 0.000 2.205 264 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.261 264 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.261 264 G C 0.101 174.971 174.900 -0.051 0.000 0.980 264 G CA 0.251 45.307 45.100 -0.074 0.000 0.632 264 G HN 0.682 nan 8.290 nan 0.000 0.533 265 D N -0.500 119.845 120.400 -0.092 0.000 2.313 265 D HA 0.416 5.056 4.640 -0.000 0.000 0.239 265 D C 0.588 176.859 176.300 -0.050 0.000 1.142 265 D CA -0.681 53.321 54.000 0.003 0.000 0.847 265 D CB 0.396 41.198 40.800 0.004 0.000 1.082 265 D HN 0.299 nan 8.370 nan 0.000 0.480 266 W N 2.151 123.486 121.300 0.058 0.000 3.278 266 W HA 0.060 4.720 4.660 -0.000 0.000 0.308 266 W C 1.152 177.737 176.519 0.110 0.000 1.253 266 W CA -0.315 57.080 57.345 0.082 0.000 1.759 266 W CB 0.131 29.653 29.460 0.103 0.000 1.093 266 W HN 0.291 nan 8.180 nan 0.000 0.648 267 S N 0.016 115.877 115.700 0.268 0.000 2.585 267 S HA 0.127 4.597 4.470 -0.000 0.000 0.273 267 S C 0.498 175.209 174.600 0.185 0.000 1.339 267 S CA -0.323 58.002 58.200 0.209 0.000 1.028 267 S CB 1.647 64.935 63.200 0.146 0.000 0.906 267 S HN 0.294 nan 8.310 nan 0.000 0.528 268 E N 0.120 120.433 120.200 0.188 0.000 2.603 268 E HA 0.168 4.518 4.350 -0.000 0.000 0.211 268 E C -0.356 176.351 176.600 0.178 0.000 0.995 268 E CA -0.150 56.366 56.400 0.194 0.000 0.990 268 E CB 0.568 30.407 29.700 0.232 0.000 1.036 268 E HN 0.883 nan 8.360 nan 0.000 0.475 269 T N -1.344 113.304 114.554 0.157 0.000 2.900 269 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 269 T C -2.849 171.921 174.700 0.117 0.000 1.044 269 T CA -2.310 59.894 62.100 0.174 0.000 0.995 269 T CB 1.940 70.922 68.868 0.190 0.000 1.072 269 T HN -0.217 nan 8.240 nan 0.000 0.473 270 P HA 0.280 nan 4.420 nan 0.000 0.271 270 P C -0.896 176.371 177.300 -0.055 0.000 1.218 270 P CA -0.013 63.090 63.100 0.006 0.000 0.780 270 P CB 0.516 32.205 31.700 -0.019 0.000 0.901 271 D N 0.812 121.172 120.400 -0.067 0.000 2.384 271 D HA 0.138 4.778 4.640 -0.000 0.000 0.250 271 D C 1.185 177.417 176.300 -0.114 0.000 1.029 271 D CA -0.873 53.078 54.000 -0.082 0.000 0.990 271 D CB 0.480 41.254 40.800 -0.043 0.000 1.175 271 D HN 0.177 nan 8.370 nan 0.000 0.532 272 L N 0.468 121.625 121.223 -0.109 0.000 2.012 272 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 272 L C 2.176 178.990 176.870 -0.094 0.000 1.073 272 L CA 2.273 57.045 54.840 -0.113 0.000 0.748 272 L CB -0.717 41.287 42.059 -0.092 0.000 0.891 272 L HN 0.671 nan 8.230 nan 0.000 0.431 273 G N -1.099 107.657 108.800 -0.074 0.000 2.440 273 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 273 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 273 G C 1.443 176.296 174.900 -0.077 0.000 1.154 273 G CA 0.636 45.696 45.100 -0.066 0.000 0.767 273 G HN 0.571 nan 8.290 nan 0.000 0.552 274 G N 0.962 109.712 108.800 -0.083 0.000 2.433 274 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 274 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 274 G C 1.814 176.643 174.900 -0.119 0.000 1.186 274 G CA 0.795 45.837 45.100 -0.097 0.000 0.779 274 G HN 0.409 nan 8.290 nan 0.000 0.543 275 L N 0.234 121.378 121.223 -0.131 0.000 2.083 275 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 275 L C 2.761 179.560 176.870 -0.120 0.000 1.083 275 L CA 1.477 56.231 54.840 -0.142 0.000 0.752 275 L CB -0.432 41.530 42.059 -0.162 0.000 0.899 275 L HN 0.388 nan 8.230 nan 0.000 0.433 276 E N 0.472 120.610 120.200 -0.104 0.000 2.058 276 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 276 E C 2.273 178.819 176.600 -0.089 0.000 0.997 276 E CA 1.956 58.304 56.400 -0.086 0.000 0.801 276 E CB 0.049 29.706 29.700 -0.073 0.000 0.746 276 E HN 0.546 nan 8.360 nan 0.000 0.450 277 S N -0.116 115.527 115.700 -0.094 0.000 2.382 277 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 277 S C 2.142 176.670 174.600 -0.119 0.000 1.027 277 S CA 1.218 59.359 58.200 -0.098 0.000 0.991 277 S CB -0.568 62.575 63.200 -0.095 0.000 0.823 277 S HN 0.167 nan 8.310 nan 0.000 0.469 278 V N 2.250 122.081 119.914 -0.139 0.000 2.392 278 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 278 V C 2.622 178.628 176.094 -0.146 0.000 1.059 278 V CA 2.270 64.468 62.300 -0.171 0.000 1.051 278 V CB -0.799 30.902 31.823 -0.203 0.000 0.658 278 V HN 0.510 nan 8.190 nan 0.000 0.455 279 M N -0.757 118.774 119.600 -0.116 0.000 2.175 279 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 279 M C 2.287 178.540 176.300 -0.078 0.000 1.063 279 M CA 1.801 57.049 55.300 -0.088 0.000 1.119 279 M CB -0.427 32.132 32.600 -0.069 0.000 1.377 279 M HN 0.185 nan 8.290 nan 0.000 0.415 280 K N 0.795 121.146 120.400 -0.082 0.000 1.985 280 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 280 K C 2.034 178.579 176.600 -0.091 0.000 1.047 280 K CA 1.663 57.904 56.287 -0.078 0.000 0.932 280 K CB 0.003 32.456 32.500 -0.078 0.000 0.716 280 K HN -0.095 nan 8.250 nan 0.000 0.439 281 K N 0.459 120.792 120.400 -0.111 0.000 2.020 281 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 281 K C 1.816 178.349 176.600 -0.112 0.000 1.050 281 K CA 1.801 58.012 56.287 -0.128 0.000 0.929 281 K CB -0.573 31.837 32.500 -0.149 0.000 0.714 281 K HN 0.290 nan 8.250 nan 0.000 0.443 282 A N 0.776 123.533 122.820 -0.105 0.000 1.892 282 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 282 A C 2.008 179.570 177.584 -0.036 0.000 1.188 282 A CA 2.252 54.245 52.037 -0.074 0.000 0.631 282 A CB -0.596 18.357 19.000 -0.079 0.000 0.822 282 A HN 0.403 nan 8.150 nan 0.000 0.447 283 K N -0.739 119.638 120.400 -0.038 0.000 2.103 283 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 283 K C 2.191 178.786 176.600 -0.009 0.000 1.048 283 K CA 1.842 58.120 56.287 -0.015 0.000 0.930 283 K CB -0.402 32.085 32.500 -0.021 0.000 0.716 283 K HN 0.784 nan 8.250 nan 0.000 0.444 284 T N -1.282 113.244 114.554 -0.047 0.000 2.962 284 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 284 T C 1.814 176.524 174.700 0.016 0.000 1.088 284 T CA 0.967 63.026 62.100 -0.069 0.000 1.127 284 T CB -0.052 68.691 68.868 -0.208 0.000 0.883 284 T HN 0.079 nan 8.240 nan 0.000 0.493 285 M N -0.315 119.313 119.600 0.047 0.000 2.447 285 M HA 0.403 4.883 4.480 -0.000 0.000 0.266 285 M C 0.241 176.625 176.300 0.140 0.000 1.120 285 M CA 0.486 55.888 55.300 0.171 0.000 1.166 285 M CB 0.414 33.094 32.600 0.133 0.000 1.349 285 M HN 0.180 nan 8.290 nan 0.000 0.463 286 L N 0.598 121.876 121.223 0.092 0.000 2.492 286 L HA 0.374 4.714 4.340 -0.000 0.000 0.258 286 L C -2.321 174.599 176.870 0.082 0.000 1.028 286 L CA -1.714 53.184 54.840 0.096 0.000 0.900 286 L CB 1.123 43.235 42.059 0.088 0.000 1.191 286 L HN -0.185 nan 8.230 nan 0.000 0.459 287 P HA -0.185 nan 4.420 nan 0.000 0.216 287 P C 1.421 178.766 177.300 0.076 0.000 1.153 287 P CA 1.927 65.070 63.100 0.073 0.000 0.858 287 P CB 0.257 32.003 31.700 0.076 0.000 0.789 288 A N -0.798 122.088 122.820 0.110 0.000 2.076 288 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 288 A C 2.151 179.767 177.584 0.054 0.000 1.160 288 A CA 1.056 53.152 52.037 0.098 0.000 0.653 288 A CB -1.763 17.314 19.000 0.129 0.000 0.801 288 A HN 0.208 nan 8.150 nan 0.000 0.455 289 I N 0.247 120.845 120.570 0.047 0.000 2.700 289 I HA -0.313 3.857 4.170 -0.000 0.000 0.261 289 I C 2.566 178.699 176.117 0.027 0.000 1.219 289 I CA 1.628 62.946 61.300 0.031 0.000 1.463 289 I CB -0.147 37.866 38.000 0.021 0.000 1.092 289 I HN 0.710 nan 8.210 nan 0.000 0.452 290 Q N -0.351 119.465 119.800 0.028 0.000 2.369 290 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 290 Q C 0.871 176.888 176.000 0.029 0.000 0.963 290 Q CA 1.176 56.992 55.803 0.022 0.000 0.894 290 Q CB -0.221 28.527 28.738 0.018 0.000 0.965 290 Q HN 0.397 nan 8.270 nan 0.000 0.475 291 N N 0.086 118.807 118.700 0.035 0.000 2.276 291 N HA 0.214 4.954 4.740 -0.000 0.000 0.212 291 N C -0.554 174.983 175.510 0.045 0.000 1.127 291 N CA 0.280 53.352 53.050 0.037 0.000 0.834 291 N CB 0.414 38.923 38.487 0.037 0.000 1.014 291 N HN 0.362 nan 8.380 nan 0.000 0.491 292 M N 0.700 120.332 119.600 0.052 0.000 2.363 292 M HA 0.283 4.763 4.480 -0.000 0.000 0.343 292 M C 0.061 176.418 176.300 0.096 0.000 1.165 292 M CA -0.796 54.549 55.300 0.076 0.000 1.046 292 M CB 1.523 34.166 32.600 0.072 0.000 1.648 292 M HN -0.348 nan 8.290 nan 0.000 0.452 293 K N 2.265 122.749 120.400 0.140 0.000 2.412 293 K HA 0.245 4.565 4.320 -0.000 0.000 0.281 293 K C -0.566 176.145 176.600 0.185 0.000 1.027 293 K CA -0.229 56.155 56.287 0.162 0.000 0.989 293 K CB 0.204 32.822 32.500 0.196 0.000 0.935 293 K HN 0.464 nan 8.250 nan 0.000 0.475 294 V N 3.018 123.019 119.914 0.145 0.000 2.637 294 V HA -0.077 4.043 4.120 -0.000 0.000 0.296 294 V C 1.393 177.596 176.094 0.180 0.000 1.046 294 V CA 0.265 62.647 62.300 0.136 0.000 1.066 294 V CB 0.958 32.856 31.823 0.124 0.000 0.968 294 V HN 0.808 nan 8.190 nan 0.000 0.483 295 D N 3.654 124.130 120.400 0.127 0.000 2.943 295 D HA 0.175 4.815 4.640 -0.000 0.000 0.282 295 D C 0.893 177.249 176.300 0.094 0.000 1.148 295 D CA 0.546 54.617 54.000 0.119 0.000 1.006 295 D CB 0.631 41.337 40.800 -0.156 0.000 1.168 295 D HN 0.517 nan 8.370 nan 0.000 0.450 296 R N -1.278 119.285 120.500 0.104 0.000 2.831 296 R HA 0.509 4.849 4.340 -0.000 0.000 0.266 296 R C -1.384 175.063 176.300 0.244 0.000 1.051 296 R CA -0.852 55.293 56.100 0.075 0.000 0.943 296 R CB 1.959 32.290 30.300 0.052 0.000 1.228 296 R HN 0.171 nan 8.270 nan 0.000 0.467 297 F N -0.965 119.163 119.950 0.297 0.000 2.601 297 F HA 0.810 5.337 4.527 -0.000 0.000 0.309 297 F C -1.345 174.654 175.800 0.332 0.000 1.089 297 F CA -1.156 56.921 58.000 0.129 0.000 0.940 297 F CB 1.032 40.035 39.000 0.004 0.000 1.273 297 F HN 0.738 nan 8.300 nan 0.000 0.450 298 W N 1.240 122.664 121.300 0.207 0.000 2.926 298 W HA 0.904 5.564 4.660 -0.000 0.000 0.361 298 W C -2.095 174.494 176.519 0.116 0.000 1.195 298 W CA -1.503 55.917 57.345 0.125 0.000 1.177 298 W CB 0.930 30.392 29.460 0.002 0.000 1.453 298 W HN 1.054 nan 8.180 nan 0.000 0.571 299 A N 0.846 123.837 122.820 0.284 0.000 2.587 299 A HA 0.962 5.282 4.320 -0.000 0.000 0.293 299 A C -0.753 176.965 177.584 0.223 0.000 1.087 299 A CA -0.343 51.780 52.037 0.142 0.000 0.692 299 A CB 1.356 20.411 19.000 0.091 0.000 1.291 299 A HN 1.987 nan 8.150 nan 0.000 0.407 300 G N -0.354 108.535 108.800 0.148 0.000 2.704 300 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 300 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 300 G C -1.518 173.416 174.900 0.057 0.000 1.421 300 G CA -0.659 44.527 45.100 0.144 0.000 0.870 300 G HN 0.775 nan 8.290 nan 0.000 0.492 301 L N 1.595 122.836 121.223 0.029 0.000 2.264 301 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 301 L C 0.576 177.380 176.870 -0.110 0.000 1.039 301 L CA -0.771 54.015 54.840 -0.090 0.000 0.829 301 L CB 1.157 43.102 42.059 -0.190 0.000 1.211 301 L HN 0.352 nan 8.230 nan 0.000 0.427 302 R N 4.173 124.620 120.500 -0.089 0.000 2.489 302 R HA 0.150 4.490 4.340 -0.000 0.000 0.287 302 R C -2.161 174.154 176.300 0.026 0.000 1.053 302 R CA -1.439 54.629 56.100 -0.055 0.000 1.036 302 R CB 0.224 30.401 30.300 -0.204 0.000 0.966 302 R HN 0.318 nan 8.270 nan 0.000 0.432 303 P HA 0.056 nan 4.420 nan 0.000 0.260 303 P C -0.044 177.456 177.300 0.333 0.000 1.651 303 P CA -0.123 63.053 63.100 0.127 0.000 1.139 303 P CB 0.679 32.439 31.700 0.100 0.000 1.756 304 G N 2.920 111.877 108.800 0.262 0.000 2.569 304 G HA2 0.486 4.446 3.960 -0.000 0.000 0.249 304 G HA3 0.486 4.446 3.960 -0.000 0.000 0.249 304 G C -0.206 174.691 174.900 -0.005 0.000 1.216 304 G CA -0.086 45.057 45.100 0.072 0.000 0.845 304 G HN 0.482 nan 8.290 nan 0.000 0.568 305 T N -1.996 112.426 114.554 -0.221 0.000 2.896 305 T HA 0.416 4.766 4.350 -0.000 0.000 0.297 305 T C 0.871 175.395 174.700 -0.293 0.000 1.108 305 T CA -0.941 60.991 62.100 -0.280 0.000 1.004 305 T CB 2.232 70.875 68.868 -0.376 0.000 1.159 305 T HN 0.400 nan 8.240 nan 0.000 0.499 306 K N 0.399 120.654 120.400 -0.242 0.000 2.113 306 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 306 K C 1.125 177.598 176.600 -0.211 0.000 1.047 306 K CA 2.185 58.353 56.287 -0.199 0.000 0.928 306 K CB -0.181 32.228 32.500 -0.152 0.000 0.716 306 K HN 0.803 nan 8.250 nan 0.000 0.446 307 D N -1.929 118.328 120.400 -0.238 0.000 2.369 307 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 307 D C 1.001 177.128 176.300 -0.289 0.000 1.077 307 D CA 0.560 54.421 54.000 -0.232 0.000 0.842 307 D CB 0.489 41.172 40.800 -0.195 0.000 0.947 307 D HN 0.212 nan 8.370 nan 0.000 0.509 308 G N 0.102 108.687 108.800 -0.358 0.000 2.159 308 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 308 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 308 G C 0.032 174.738 174.900 -0.324 0.000 0.977 308 G CA 0.145 44.989 45.100 -0.427 0.000 0.652 308 G HN 0.352 nan 8.290 nan 0.000 0.531 309 K N 0.983 121.209 120.400 -0.291 0.000 2.156 309 K HA 0.528 4.848 4.320 -0.000 0.000 0.254 309 K C -2.283 174.159 176.600 -0.264 0.000 0.950 309 K CA -2.035 54.155 56.287 -0.161 0.000 0.849 309 K CB 2.245 34.734 32.500 -0.018 0.000 1.100 309 K HN 0.095 nan 8.250 nan 0.000 0.434 310 P HA 0.016 nan 4.420 nan 0.000 0.272 310 P C -0.802 176.278 177.300 -0.368 0.000 1.254 310 P CA 0.061 62.957 63.100 -0.340 0.000 0.795 310 P CB 0.243 31.522 31.700 -0.701 0.000 1.022 311 Y N 0.158 120.510 120.300 0.088 0.000 2.478 311 Y HA 0.450 5.000 4.550 -0.000 0.000 0.329 311 Y C 0.379 176.425 175.900 0.242 0.000 0.967 311 Y CA -0.468 57.743 58.100 0.185 0.000 1.255 311 Y CB 0.447 39.067 38.460 0.266 0.000 1.103 311 Y HN 0.018 nan 8.280 nan 0.000 0.497 312 I N 3.205 123.959 120.570 0.307 0.000 2.410 312 I HA 0.841 5.011 4.170 -0.000 0.000 0.286 312 I C 0.348 176.644 176.117 0.297 0.000 1.009 312 I CA -0.438 61.022 61.300 0.265 0.000 1.111 312 I CB 1.576 39.626 38.000 0.084 0.000 1.262 312 I HN 0.722 nan 8.210 nan 0.000 0.443 313 G N 4.925 113.911 108.800 0.310 0.000 2.352 313 G HA2 0.154 4.114 3.960 -0.000 0.000 0.283 313 G HA3 0.154 4.114 3.960 -0.000 0.000 0.283 313 G C -1.386 173.698 174.900 0.306 0.000 1.308 313 G CA -1.147 44.114 45.100 0.269 0.000 0.892 313 G HN 0.464 nan 8.290 nan 0.000 0.504 314 R N 0.087 120.742 120.500 0.259 0.000 2.490 314 R HA 0.328 4.668 4.340 -0.000 0.000 0.278 314 R C 0.159 176.676 176.300 0.363 0.000 1.069 314 R CA -0.800 55.468 56.100 0.279 0.000 1.080 314 R CB 0.599 31.025 30.300 0.209 0.000 1.030 314 R HN 0.611 nan 8.270 nan 0.000 0.491 315 H N 4.005 123.274 119.070 0.332 0.000 3.070 315 H HA -0.005 4.551 4.556 -0.000 0.000 0.313 315 H C -1.699 173.740 175.328 0.185 0.000 0.997 315 H CA -1.526 54.717 56.048 0.325 0.000 1.438 315 H CB 1.111 31.066 29.762 0.322 0.000 1.455 315 H HN 0.363 nan 8.280 nan 0.000 0.575 316 P HA -0.151 nan 4.420 nan 0.000 0.215 316 P C 0.900 178.378 177.300 0.297 0.000 1.157 316 P CA 1.423 64.654 63.100 0.218 0.000 0.874 316 P CB 0.437 32.197 31.700 0.100 0.000 0.790 317 E N -1.545 118.952 120.200 0.495 0.000 2.435 317 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 317 E C 0.172 176.812 176.600 0.067 0.000 1.029 317 E CA 0.566 57.111 56.400 0.241 0.000 0.865 317 E CB -0.161 29.670 29.700 0.219 0.000 0.833 317 E HN 0.142 nan 8.360 nan 0.000 0.510 318 D N -1.428 118.992 120.400 0.033 0.000 2.736 318 D HA 0.047 4.687 4.640 -0.000 0.000 0.243 318 D C 0.158 176.501 176.300 0.073 0.000 1.304 318 D CA -0.096 53.873 54.000 -0.052 0.000 0.934 318 D CB 1.381 42.032 40.800 -0.249 0.000 1.382 318 D HN -0.058 nan 8.370 nan 0.000 0.571 319 S N 3.269 119.017 115.700 0.080 0.000 2.607 319 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 319 S C 1.288 175.973 174.600 0.143 0.000 0.969 319 S CA 0.366 58.639 58.200 0.122 0.000 0.927 319 S CB 0.099 63.364 63.200 0.109 0.000 0.772 319 S HN 0.432 nan 8.310 nan 0.000 0.533 320 R N -0.072 120.475 120.500 0.078 0.000 2.254 320 R HA 0.403 4.743 4.340 -0.000 0.000 0.195 320 R C -0.073 176.279 176.300 0.088 0.000 0.957 320 R CA 0.367 56.504 56.100 0.061 0.000 1.024 320 R CB 0.095 30.345 30.300 -0.085 0.000 0.952 320 R HN 0.439 nan 8.270 nan 0.000 0.484 321 I N 2.005 122.601 120.570 0.043 0.000 2.321 321 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 321 I C -0.838 175.248 176.117 -0.052 0.000 0.998 321 I CA -0.661 60.605 61.300 -0.056 0.000 1.227 321 I CB 1.301 39.263 38.000 -0.064 0.000 1.368 321 I HN -0.141 nan 8.210 nan 0.000 0.466 322 L N 6.728 127.825 121.223 -0.210 0.000 2.333 322 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 322 L C -0.904 175.719 176.870 -0.412 0.000 1.010 322 L CA -0.268 54.502 54.840 -0.117 0.000 0.818 322 L CB 1.502 43.563 42.059 0.002 0.000 1.306 322 L HN 0.269 nan 8.230 nan 0.000 0.430 323 F N 0.622 120.620 119.950 0.079 0.000 2.551 323 F HA 0.751 5.278 4.527 -0.000 0.000 0.316 323 F C -0.007 175.922 175.800 0.216 0.000 1.089 323 F CA -0.742 57.325 58.000 0.111 0.000 0.915 323 F CB 2.179 41.264 39.000 0.142 0.000 1.186 323 F HN 0.378 nan 8.300 nan 0.000 0.456 324 A N 2.363 125.425 122.820 0.404 0.000 3.156 324 A HA 0.840 5.160 4.320 -0.000 0.000 0.311 324 A C -1.065 176.793 177.584 0.458 0.000 1.129 324 A CA -0.187 52.086 52.037 0.395 0.000 0.809 324 A CB 0.168 19.325 19.000 0.263 0.000 1.257 324 A HN 1.036 nan 8.150 nan 0.000 0.491 325 A N -0.423 122.741 122.820 0.573 0.000 2.587 325 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 325 A C 0.684 178.660 177.584 0.653 0.000 1.087 325 A CA -0.122 52.254 52.037 0.565 0.000 0.692 325 A CB 0.909 20.179 19.000 0.450 0.000 1.291 325 A HN 2.299 nan 8.150 nan 0.000 0.407 326 G N 0.421 109.575 108.800 0.591 0.000 2.148 326 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.203 326 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.203 326 G C 0.022 175.087 174.900 0.275 0.000 0.993 326 G CA 0.133 45.552 45.100 0.531 0.000 0.661 326 G HN 1.113 nan 8.290 nan 0.000 0.518 327 H N -0.415 118.775 119.070 0.199 0.000 3.046 327 H HA 0.248 4.803 4.556 -0.000 0.000 0.303 327 H C 0.999 176.472 175.328 0.240 0.000 1.002 327 H CA 0.677 56.832 56.048 0.178 0.000 1.460 327 H CB 0.953 30.784 29.762 0.115 0.000 1.493 327 H HN 0.192 nan 8.280 nan 0.000 0.559 328 F N 3.773 123.821 119.950 0.163 0.000 2.231 328 F HA 0.068 4.595 4.527 -0.000 0.000 0.267 328 F C 1.789 177.653 175.800 0.106 0.000 1.108 328 F CA 0.752 58.812 58.000 0.102 0.000 1.098 328 F CB 0.132 39.160 39.000 0.047 0.000 1.088 328 F HN 0.274 nan 8.300 nan 0.000 0.541 329 R N 0.258 120.689 120.500 -0.116 0.000 2.388 329 R HA 0.202 4.542 4.340 -0.000 0.000 0.247 329 R C 0.184 176.490 176.300 0.010 0.000 0.931 329 R CA 0.199 56.186 56.100 -0.189 0.000 1.082 329 R CB -0.162 30.029 30.300 -0.180 0.000 1.135 329 R HN 0.343 nan 8.270 nan 0.000 0.525 330 N N -0.654 118.115 118.700 0.116 0.000 2.184 330 N HA 0.029 4.769 4.740 -0.000 0.000 0.234 330 N C 1.059 176.647 175.510 0.131 0.000 1.282 330 N CA 0.119 53.243 53.050 0.123 0.000 0.877 330 N CB 1.527 40.126 38.487 0.187 0.000 1.184 330 N HN 0.215 nan 8.380 nan 0.000 0.510 331 G N 1.383 110.269 108.800 0.142 0.000 2.462 331 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 331 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 331 G C 1.450 176.363 174.900 0.021 0.000 1.121 331 G CA 0.538 45.681 45.100 0.070 0.000 0.758 331 G HN 0.147 nan 8.290 nan 0.000 0.559 332 I N 0.323 120.920 120.570 0.044 0.000 2.235 332 I HA 0.020 4.190 4.170 -0.000 0.000 0.241 332 I C 2.571 178.776 176.117 0.146 0.000 1.085 332 I CA 0.382 61.729 61.300 0.078 0.000 1.378 332 I CB -1.455 36.564 38.000 0.032 0.000 1.076 332 I HN 0.158 nan 8.210 nan 0.000 0.415 333 L N 1.518 122.773 121.223 0.054 0.000 1.990 333 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 333 L C 2.183 179.095 176.870 0.070 0.000 1.072 333 L CA 2.044 56.913 54.840 0.048 0.000 0.755 333 L CB -0.792 41.229 42.059 -0.065 0.000 0.889 333 L HN 0.169 nan 8.230 nan 0.000 0.432 334 L N -0.766 120.446 121.223 -0.018 0.000 2.554 334 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 334 L C 2.517 179.330 176.870 -0.094 0.000 1.137 334 L CA 0.414 55.174 54.840 -0.134 0.000 0.863 334 L CB -0.915 41.139 42.059 -0.009 0.000 0.985 334 L HN 0.372 nan 8.230 nan 0.000 0.451 335 A N 1.488 124.293 122.820 -0.026 0.000 1.883 335 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 335 A C -0.029 177.503 177.584 -0.087 0.000 1.186 335 A CA 1.654 53.656 52.037 -0.058 0.000 0.624 335 A CB -1.652 17.356 19.000 0.013 0.000 0.822 335 A HN 0.275 nan 8.150 nan 0.000 0.444 336 P HA -0.074 nan 4.420 nan 0.000 0.217 336 P C 1.573 178.704 177.300 -0.281 0.000 1.150 336 P CA 1.861 64.888 63.100 -0.122 0.000 0.832 336 P CB -0.080 31.418 31.700 -0.337 0.000 0.787 337 A N -1.151 121.447 122.820 -0.370 0.000 1.970 337 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 337 A C 2.154 179.717 177.584 -0.035 0.000 1.170 337 A CA 1.796 53.599 52.037 -0.390 0.000 0.645 337 A CB -1.708 16.721 19.000 -0.952 0.000 0.816 337 A HN 0.125 nan 8.150 nan 0.000 0.447 338 T N -0.089 114.496 114.554 0.052 0.000 2.746 338 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 338 T C 1.962 176.713 174.700 0.085 0.000 1.039 338 T CA 1.400 63.639 62.100 0.232 0.000 1.142 338 T CB -0.528 68.515 68.868 0.292 0.000 0.866 338 T HN 0.549 nan 8.240 nan 0.000 0.444 339 G N 1.129 109.909 108.800 -0.033 0.000 2.421 339 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 339 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 339 G C 1.837 176.589 174.900 -0.246 0.000 1.171 339 G CA 0.861 45.935 45.100 -0.044 0.000 0.775 339 G HN 0.571 nan 8.290 nan 0.000 0.543 340 A N 0.387 122.888 122.820 -0.533 0.000 1.902 340 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 340 A C 2.354 179.896 177.584 -0.069 0.000 1.181 340 A CA 1.683 53.465 52.037 -0.424 0.000 0.623 340 A CB -0.492 18.286 19.000 -0.370 0.000 0.818 340 A HN 0.419 nan 8.150 nan 0.000 0.443 341 L N 0.103 121.372 121.223 0.076 0.000 1.989 341 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 341 L C 2.190 179.125 176.870 0.109 0.000 1.071 341 L CA 1.824 56.771 54.840 0.177 0.000 0.749 341 L CB -0.477 41.766 42.059 0.306 0.000 0.890 341 L HN 0.360 nan 8.230 nan 0.000 0.431 342 I N -0.849 119.774 120.570 0.088 0.000 2.208 342 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 342 I C 2.727 178.850 176.117 0.010 0.000 1.097 342 I CA 1.727 63.062 61.300 0.059 0.000 1.363 342 I CB -1.488 36.547 38.000 0.058 0.000 1.051 342 I HN 0.475 nan 8.210 nan 0.000 0.413 343 S N 1.014 116.713 115.700 -0.001 0.000 2.354 343 S HA -0.234 4.236 4.470 -0.000 0.000 0.219 343 S C 1.766 176.353 174.600 -0.022 0.000 1.035 343 S CA 1.987 60.178 58.200 -0.015 0.000 1.037 343 S CB -0.252 62.951 63.200 0.005 0.000 0.956 343 S HN 0.366 nan 8.310 nan 0.000 0.428 344 D N 1.315 121.714 120.400 -0.002 0.000 2.133 344 D HA -0.117 4.523 4.640 -0.000 0.000 0.192 344 D C 2.034 178.340 176.300 0.009 0.000 1.001 344 D CA 1.322 55.329 54.000 0.012 0.000 0.844 344 D CB -0.652 40.171 40.800 0.039 0.000 0.944 344 D HN 0.402 nan 8.370 nan 0.000 0.447 345 L N 0.393 121.629 121.223 0.022 0.000 2.012 345 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 345 L C 2.609 179.466 176.870 -0.022 0.000 1.073 345 L CA 0.865 55.720 54.840 0.025 0.000 0.748 345 L CB -0.296 41.796 42.059 0.056 0.000 0.891 345 L HN 0.053 nan 8.230 nan 0.000 0.431 346 I N -0.967 119.545 120.570 -0.096 0.000 2.226 346 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 346 I C 2.152 178.165 176.117 -0.173 0.000 1.100 346 I CA 1.035 62.172 61.300 -0.272 0.000 1.374 346 I CB -0.145 37.609 38.000 -0.410 0.000 1.057 346 I HN 0.290 nan 8.210 nan 0.000 0.413 347 M N 0.427 119.975 119.600 -0.086 0.000 2.686 347 M HA -0.034 4.446 4.480 -0.000 0.000 0.246 347 M C 0.377 176.675 176.300 -0.002 0.000 1.096 347 M CA 0.585 55.866 55.300 -0.032 0.000 1.076 347 M CB -1.389 31.201 32.600 -0.018 0.000 1.504 347 M HN 0.275 nan 8.290 nan 0.000 0.524 348 N N 1.171 119.872 118.700 0.001 0.000 2.693 348 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 348 N C -0.141 175.380 175.510 0.018 0.000 1.119 348 N CA 0.811 53.874 53.050 0.022 0.000 0.717 348 N CB -0.948 37.560 38.487 0.035 0.000 1.071 348 N HN 0.504 nan 8.380 nan 0.000 0.555 349 K N 0.686 121.094 120.400 0.013 0.000 2.132 349 K HA 0.139 4.459 4.320 -0.000 0.000 0.240 349 K C 0.692 177.299 176.600 0.012 0.000 1.036 349 K CA -0.186 56.108 56.287 0.012 0.000 0.888 349 K CB 0.667 33.174 32.500 0.013 0.000 1.071 349 K HN 0.084 nan 8.250 nan 0.000 0.502 350 E N 1.503 121.705 120.200 0.003 0.000 2.289 350 E HA 0.149 4.499 4.350 -0.000 0.000 0.278 350 E C -0.960 175.631 176.600 -0.014 0.000 1.032 350 E CA -0.381 56.014 56.400 -0.009 0.000 0.854 350 E CB 1.185 30.872 29.700 -0.021 0.000 1.046 350 E HN 0.318 nan 8.360 nan 0.000 0.409 351 V N 1.254 121.156 119.914 -0.018 0.000 2.769 351 V HA 0.351 4.471 4.120 -0.000 0.000 0.312 351 V C -0.049 175.977 176.094 -0.113 0.000 1.061 351 V CA -1.319 60.968 62.300 -0.023 0.000 0.931 351 V CB 1.586 33.441 31.823 0.054 0.000 1.010 351 V HN 0.707 nan 8.190 nan 0.000 0.433 352 N N 3.067 121.615 118.700 -0.254 0.000 2.332 352 N HA -0.052 4.688 4.740 -0.000 0.000 0.274 352 N C 1.088 176.397 175.510 -0.335 0.000 1.351 352 N CA 0.103 52.842 53.050 -0.519 0.000 0.875 352 N CB 0.663 38.340 38.487 -1.351 0.000 1.140 352 N HN 0.768 nan 8.380 nan 0.000 0.489 353 Q N 2.033 121.684 119.800 -0.248 0.000 2.224 353 Q HA -0.146 4.194 4.340 -0.000 0.000 0.203 353 Q C 0.667 176.603 176.000 -0.107 0.000 0.970 353 Q CA 1.080 56.805 55.803 -0.130 0.000 0.865 353 Q CB 0.006 28.679 28.738 -0.107 0.000 0.922 353 Q HN 0.737 nan 8.270 nan 0.000 0.445 354 D N -0.694 119.585 120.400 -0.202 0.000 2.097 354 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 354 D C 1.712 178.017 176.300 0.007 0.000 0.989 354 D CA 0.793 54.733 54.000 -0.100 0.000 0.827 354 D CB -0.074 40.652 40.800 -0.124 0.000 0.966 354 D HN 0.305 nan 8.370 nan 0.000 0.456 355 W N 0.984 122.197 121.300 -0.145 0.000 2.378 355 W HA -0.046 4.614 4.660 -0.000 0.000 0.313 355 W C 2.277 178.621 176.519 -0.292 0.000 1.197 355 W CA -0.220 56.932 57.345 -0.322 0.000 1.304 355 W CB -1.590 27.782 29.460 -0.147 0.000 1.148 355 W HN 0.020 nan 8.180 nan 0.000 0.494 356 L N 0.350 121.656 121.223 0.138 0.000 2.034 356 L HA -0.295 4.045 4.340 -0.000 0.000 0.217 356 L C 2.753 179.658 176.870 0.057 0.000 1.077 356 L CA 2.578 57.486 54.840 0.113 0.000 0.769 356 L CB -1.507 40.611 42.059 0.098 0.000 0.890 356 L HN 0.157 nan 8.230 nan 0.000 0.435 357 H N -0.806 118.228 119.070 -0.060 0.000 2.326 357 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 357 H C 1.942 177.184 175.328 -0.144 0.000 1.081 357 H CA 1.455 57.459 56.048 -0.074 0.000 1.334 357 H CB 0.165 29.884 29.762 -0.072 0.000 1.385 357 H HN 0.465 nan 8.280 nan 0.000 0.504 358 A N 0.340 122.944 122.820 -0.359 0.000 2.024 358 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 358 A C 1.652 178.870 177.584 -0.610 0.000 1.164 358 A CA 1.402 53.078 52.037 -0.602 0.000 0.643 358 A CB -0.891 17.596 19.000 -0.855 0.000 0.806 358 A HN 0.483 nan 8.150 nan 0.000 0.451 359 F N -0.262 119.625 119.950 -0.105 0.000 2.683 359 F HA 0.195 4.722 4.527 -0.000 0.000 0.306 359 F C 1.025 176.823 175.800 -0.004 0.000 1.102 359 F CA -0.751 57.189 58.000 -0.100 0.000 1.244 359 F CB 0.193 39.113 39.000 -0.134 0.000 1.029 359 F HN 0.128 nan 8.300 nan 0.000 0.545 360 R N 0.644 121.185 120.500 0.068 0.000 2.811 360 R HA 0.036 4.376 4.340 -0.000 0.000 0.265 360 R C 0.584 176.995 176.300 0.185 0.000 1.026 360 R CA -0.065 56.095 56.100 0.101 0.000 1.142 360 R CB 0.497 30.797 30.300 -0.001 0.000 1.027 360 R HN 0.158 nan 8.270 nan 0.000 0.465 361 I N 0.130 120.799 120.570 0.165 0.000 2.761 361 I HA -0.092 4.078 4.170 -0.000 0.000 0.261 361 I C 0.571 176.669 176.117 -0.031 0.000 1.198 361 I CA 1.283 62.634 61.300 0.085 0.000 1.482 361 I CB -0.341 37.648 38.000 -0.019 0.000 1.100 361 I HN 0.628 nan 8.210 nan 0.000 0.445 362 D N 2.008 122.407 120.400 -0.002 0.000 2.485 362 D HA 0.226 4.866 4.640 -0.000 0.000 0.229 362 D C -0.408 175.880 176.300 -0.019 0.000 1.101 362 D CA -0.300 53.681 54.000 -0.032 0.000 0.906 362 D CB 0.336 41.126 40.800 -0.016 0.000 1.019 362 D HN 0.084 nan 8.370 nan 0.000 0.516 363 R N 3.650 124.139 120.500 -0.019 0.000 2.352 363 R HA 0.342 4.682 4.340 -0.000 0.000 0.304 363 R C 0.158 176.436 176.300 -0.037 0.000 1.104 363 R CA -0.607 55.474 56.100 -0.032 0.000 0.991 363 R CB 1.654 31.936 30.300 -0.030 0.000 1.140 363 R HN 0.157 nan 8.270 nan 0.000 0.540 364 K N 0.000 120.383 120.400 -0.029 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 364 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543