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 1cki_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELRXXXVGN RYRLGRKIGS GSFGDIYLGT DIAAGEEVAI KLECVKTKHP DATA SEQUENCE QLHIESKIYK MMQGGVGIPT IRWCGAEGDY NVMVMELLGP SLEDLFNFCS DATA SEQUENCE RKFSLKTVLL LADQMISRIE YIHSKNFIHR DVKPDNFLMG XXLGKKGNLV DATA SEQUENCE YIIDFGLAKK YRDARTHQHI PYRENKNLTG TARYASINTH LGIEQSRRDD DATA SEQUENCE LESLGYVLMY FNLGSLPWQG LXXXXXXXKY ERISEKKMST PIEVLCKGYP DATA SEQUENCE SEFATYLNFC RSLRFDDKPD YSYLRQLFRN LFHRQGFSYD YVFDWNML 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.560 121.755 120.200 -0.009 0.000 2.415 2 E HA 0.357 4.707 4.350 -0.000 0.000 0.263 2 E C -1.313 175.280 176.600 -0.012 0.000 0.995 2 E CA -0.345 56.048 56.400 -0.011 0.000 0.915 2 E CB 0.751 30.442 29.700 -0.016 0.000 0.951 2 E HN 0.590 nan 8.360 nan 0.000 0.449 3 L N 5.536 126.752 121.223 -0.012 0.000 2.278 3 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 3 L C -0.511 176.348 176.870 -0.018 0.000 1.072 3 L CA 0.472 55.303 54.840 -0.015 0.000 0.819 3 L CB 0.214 42.260 42.059 -0.022 0.000 1.176 3 L HN 0.632 nan 8.230 nan 0.000 0.435 9 G N 3.885 112.752 108.800 0.111 0.000 2.200 9 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 9 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 9 G C 0.564 175.391 174.900 -0.122 0.000 0.993 9 G CA 0.975 46.106 45.100 0.051 0.000 0.701 9 G HN 1.402 nan 8.290 nan 0.000 0.524 10 N N -2.334 116.307 118.700 -0.097 0.000 2.753 10 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 10 N C 1.325 176.692 175.510 -0.239 0.000 1.097 10 N CA 1.952 54.927 53.050 -0.124 0.000 0.786 10 N CB -0.908 37.533 38.487 -0.077 0.000 1.137 10 N HN 0.777 nan 8.380 nan 0.000 0.566 11 R N -1.663 118.608 120.500 -0.381 0.000 2.225 11 R HA 0.231 4.571 4.340 -0.000 0.000 0.194 11 R C -0.190 175.622 176.300 -0.813 0.000 0.949 11 R CA 0.682 56.378 56.100 -0.674 0.000 1.088 11 R CB 0.463 30.138 30.300 -1.042 0.000 1.106 11 R HN 0.175 nan 8.270 nan 0.000 0.566 12 Y N 0.440 120.576 120.300 -0.273 0.000 2.536 12 Y HA 0.413 4.962 4.550 -0.000 0.000 0.347 12 Y C -0.413 175.413 175.900 -0.125 0.000 1.000 12 Y CA -1.406 56.587 58.100 -0.178 0.000 1.051 12 Y CB 1.198 39.559 38.460 -0.166 0.000 1.259 12 Y HN -0.137 nan 8.280 nan 0.000 0.468 13 R N 1.805 122.340 120.500 0.059 0.000 2.445 13 R HA 0.665 5.005 4.340 -0.000 0.000 0.308 13 R C -1.654 174.660 176.300 0.023 0.000 0.961 13 R CA -0.867 55.242 56.100 0.015 0.000 0.862 13 R CB 1.351 31.645 30.300 -0.009 0.000 1.144 13 R HN 0.667 nan 8.270 nan 0.000 0.447 14 L N 2.950 124.166 121.223 -0.011 0.000 2.416 14 L HA 0.402 4.741 4.340 -0.000 0.000 0.272 14 L C 0.264 177.135 176.870 0.002 0.000 1.161 14 L CA 0.870 55.686 54.840 -0.039 0.000 0.845 14 L CB 1.271 43.247 42.059 -0.137 0.000 1.119 14 L HN 0.958 nan 8.230 nan 0.000 0.464 15 G N 3.949 112.777 108.800 0.046 0.000 3.119 15 G HA2 0.372 4.332 3.960 -0.000 0.000 0.206 15 G HA3 0.372 4.332 3.960 -0.000 0.000 0.206 15 G C -0.800 174.177 174.900 0.128 0.000 1.313 15 G CA -0.902 44.236 45.100 0.063 0.000 1.010 15 G HN 0.663 nan 8.290 nan 0.000 0.578 16 R N 0.379 120.931 120.500 0.086 0.000 2.734 16 R HA 0.130 4.470 4.340 -0.000 0.000 0.266 16 R C 0.190 176.524 176.300 0.057 0.000 1.044 16 R CA -0.190 55.956 56.100 0.075 0.000 1.128 16 R CB 0.367 30.678 30.300 0.018 0.000 1.010 16 R HN 0.387 nan 8.270 nan 0.000 0.461 17 K N 6.116 126.489 120.400 -0.044 0.000 2.228 17 K HA 0.040 4.360 4.320 -0.000 0.000 0.284 17 K C 0.893 177.338 176.600 -0.258 0.000 1.088 17 K CA -0.052 56.000 56.287 -0.393 0.000 0.941 17 K CB -0.024 32.197 32.500 -0.465 0.000 1.158 17 K HN 0.639 nan 8.250 nan 0.000 0.438 18 I N 1.120 121.557 120.570 -0.222 0.000 3.688 18 I HA 0.272 4.442 4.170 -0.000 0.000 0.307 18 I C 0.436 176.460 176.117 -0.155 0.000 1.287 18 I CA -0.147 61.065 61.300 -0.146 0.000 1.192 18 I CB -0.370 37.569 38.000 -0.101 0.000 1.043 18 I HN 0.733 nan 8.210 nan 0.000 0.442 19 G N 0.744 109.423 108.800 -0.202 0.000 2.315 19 G HA2 0.125 4.085 3.960 -0.000 0.000 0.296 19 G HA3 0.125 4.085 3.960 -0.000 0.000 0.296 19 G C -1.284 173.499 174.900 -0.194 0.000 1.289 19 G CA -0.119 44.885 45.100 -0.160 0.000 0.996 19 G HN 0.396 nan 8.290 nan 0.000 0.487 20 S N -0.993 114.624 115.700 -0.139 0.000 2.575 20 S HA 0.770 5.240 4.470 -0.000 0.000 0.278 20 S C 0.543 175.072 174.600 -0.118 0.000 1.139 20 S CA 0.812 58.930 58.200 -0.137 0.000 0.954 20 S CB 1.063 64.206 63.200 -0.096 0.000 1.054 20 S HN 2.078 nan 8.310 nan 0.000 0.483 21 G N 1.517 110.220 108.800 -0.161 0.000 2.525 21 G HA2 0.368 4.328 3.960 -0.000 0.000 0.287 21 G HA3 0.368 4.328 3.960 -0.000 0.000 0.287 21 G C 1.136 175.958 174.900 -0.129 0.000 1.350 21 G CA 0.011 45.007 45.100 -0.174 0.000 1.039 21 G HN 1.179 nan 8.290 nan 0.000 0.513 22 S N -1.325 114.326 115.700 -0.082 0.000 2.469 22 S HA -0.049 4.421 4.470 -0.000 0.000 0.238 22 S C 0.837 175.567 174.600 0.217 0.000 0.998 22 S CA 1.552 59.808 58.200 0.094 0.000 0.957 22 S CB -0.393 62.934 63.200 0.211 0.000 0.764 22 S HN 1.221 nan 8.310 nan 0.000 0.514 23 F N -2.286 117.681 119.950 0.029 0.000 2.763 23 F HA 0.723 5.250 4.527 -0.000 0.000 0.334 23 F C -0.007 175.827 175.800 0.057 0.000 1.279 23 F CA -0.803 57.225 58.000 0.047 0.000 0.997 23 F CB 0.187 39.218 39.000 0.051 0.000 1.397 23 F HN 0.239 nan 8.300 nan 0.000 0.502 24 G N -0.447 108.167 108.800 -0.309 0.000 2.495 24 G HA2 0.430 4.390 3.960 -0.000 0.000 0.294 24 G HA3 0.430 4.390 3.960 -0.000 0.000 0.294 24 G C -2.303 172.492 174.900 -0.175 0.000 1.397 24 G CA -0.776 44.193 45.100 -0.218 0.000 0.790 24 G HN 0.026 nan 8.290 nan 0.000 0.486 25 D N -0.133 120.201 120.400 -0.110 0.000 2.228 25 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 25 D C -0.265 175.931 176.300 -0.173 0.000 0.995 25 D CA -0.220 53.683 54.000 -0.161 0.000 0.903 25 D CB 2.275 42.990 40.800 -0.141 0.000 1.205 25 D HN 0.110 nan 8.370 nan 0.000 0.459 26 I N 1.596 121.983 120.570 -0.304 0.000 2.433 26 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 26 I C -0.680 175.225 176.117 -0.352 0.000 1.001 26 I CA -0.587 60.587 61.300 -0.210 0.000 1.119 26 I CB 0.575 38.472 38.000 -0.172 0.000 1.289 26 I HN 0.263 nan 8.210 nan 0.000 0.438 27 Y N 4.429 124.660 120.300 -0.115 0.000 2.536 27 Y HA 0.475 5.024 4.550 -0.000 0.000 0.347 27 Y C 0.012 175.860 175.900 -0.086 0.000 1.000 27 Y CA -1.098 56.946 58.100 -0.094 0.000 1.051 27 Y CB 1.888 40.289 38.460 -0.098 0.000 1.259 27 Y HN 0.392 nan 8.280 nan 0.000 0.468 28 L N 1.896 123.173 121.223 0.090 0.000 2.439 28 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 28 L C 0.202 177.099 176.870 0.046 0.000 1.179 28 L CA 0.548 55.408 54.840 0.033 0.000 0.828 28 L CB 0.255 42.325 42.059 0.018 0.000 1.106 28 L HN 0.757 nan 8.230 nan 0.000 0.467 29 G N 1.781 110.594 108.800 0.021 0.000 2.692 29 G HA2 0.626 4.586 3.960 -0.000 0.000 0.291 29 G HA3 0.626 4.586 3.960 -0.000 0.000 0.291 29 G C -1.597 173.342 174.900 0.065 0.000 1.423 29 G CA -0.497 44.626 45.100 0.038 0.000 0.843 29 G HN 0.627 nan 8.290 nan 0.000 0.486 30 T N 0.728 115.345 114.554 0.104 0.000 2.881 30 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 30 T C -1.089 173.679 174.700 0.113 0.000 1.000 30 T CA -0.588 61.563 62.100 0.085 0.000 0.978 30 T CB 1.951 70.832 68.868 0.022 0.000 0.997 30 T HN 0.502 nan 8.240 nan 0.000 0.443 31 D N 3.244 123.690 120.400 0.077 0.000 2.383 31 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 31 D C 1.601 177.790 176.300 -0.184 0.000 1.263 31 D CA -0.540 53.358 54.000 -0.169 0.000 0.936 31 D CB 0.453 41.202 40.800 -0.085 0.000 1.053 31 D HN 0.554 nan 8.370 nan 0.000 0.507 32 I N 2.796 123.228 120.570 -0.230 0.000 2.300 32 I HA -0.249 3.921 4.170 -0.000 0.000 0.252 32 I C 1.886 177.915 176.117 -0.147 0.000 1.119 32 I CA 1.607 62.812 61.300 -0.158 0.000 1.384 32 I CB -0.560 37.344 38.000 -0.160 0.000 1.062 32 I HN 0.259 nan 8.210 nan 0.000 0.426 33 A N 1.079 123.783 122.820 -0.193 0.000 1.835 33 A HA 0.353 4.673 4.320 -0.000 0.000 0.213 33 A C 2.437 179.958 177.584 -0.106 0.000 1.210 33 A CA 1.470 53.418 52.037 -0.149 0.000 0.605 33 A CB -1.356 17.537 19.000 -0.179 0.000 0.860 33 A HN 0.565 nan 8.150 nan 0.000 0.447 34 A N -1.594 121.162 122.820 -0.106 0.000 2.235 34 A HA 0.390 4.710 4.320 -0.000 0.000 0.208 34 A C 1.849 179.405 177.584 -0.046 0.000 1.172 34 A CA 1.271 53.270 52.037 -0.064 0.000 0.786 34 A CB -1.155 17.815 19.000 -0.050 0.000 0.804 34 A HN 1.974 nan 8.150 nan 0.000 0.479 35 G N 0.172 108.941 108.800 -0.053 0.000 2.180 35 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 35 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 35 G C 0.006 174.895 174.900 -0.019 0.000 0.989 35 G CA 0.650 45.728 45.100 -0.035 0.000 0.692 35 G HN 1.064 nan 8.290 nan 0.000 0.526 36 E N 0.426 120.619 120.200 -0.011 0.000 2.216 36 E HA 0.582 4.932 4.350 -0.000 0.000 0.279 36 E C -0.252 176.362 176.600 0.022 0.000 0.997 36 E CA -0.989 55.413 56.400 0.004 0.000 0.817 36 E CB 1.362 31.068 29.700 0.010 0.000 1.096 36 E HN 0.208 nan 8.360 nan 0.000 0.393 37 E N 2.105 122.310 120.200 0.008 0.000 2.354 37 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 37 E C 0.205 176.808 176.600 0.005 0.000 1.036 37 E CA -0.230 56.175 56.400 0.009 0.000 0.876 37 E CB 1.727 31.420 29.700 -0.012 0.000 1.009 37 E HN 0.513 nan 8.360 nan 0.000 0.416 38 V N -2.148 117.769 119.914 0.004 0.000 3.105 38 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 38 V C -0.891 175.167 176.094 -0.060 0.000 1.287 38 V CA -1.199 61.081 62.300 -0.032 0.000 1.066 38 V CB 1.715 33.516 31.823 -0.037 0.000 1.105 38 V HN 0.631 nan 8.190 nan 0.000 0.462 39 A N 1.164 123.928 122.820 -0.093 0.000 2.319 39 A HA 0.872 5.192 4.320 -0.000 0.000 0.310 39 A C -0.716 176.801 177.584 -0.112 0.000 1.152 39 A CA -0.582 51.402 52.037 -0.088 0.000 0.783 39 A CB 0.584 19.526 19.000 -0.096 0.000 1.184 39 A HN 0.813 nan 8.150 nan 0.000 0.474 40 I N 1.830 122.353 120.570 -0.078 0.000 2.377 40 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 40 I C 0.097 176.198 176.117 -0.027 0.000 0.987 40 I CA -0.582 60.666 61.300 -0.086 0.000 1.185 40 I CB 1.856 39.802 38.000 -0.090 0.000 1.341 40 I HN 0.698 nan 8.210 nan 0.000 0.455 41 K N 6.486 126.848 120.400 -0.064 0.000 2.292 41 K HA 0.572 4.892 4.320 -0.000 0.000 0.257 41 K C -1.565 174.991 176.600 -0.074 0.000 0.940 41 K CA -0.608 55.635 56.287 -0.073 0.000 0.811 41 K CB 1.358 33.782 32.500 -0.126 0.000 1.120 41 K HN 0.371 nan 8.250 nan 0.000 0.428 42 L N 2.866 124.039 121.223 -0.084 0.000 2.334 42 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 42 L C -0.531 176.324 176.870 -0.026 0.000 1.013 42 L CA -0.353 54.395 54.840 -0.154 0.000 0.816 42 L CB 1.497 43.245 42.059 -0.519 0.000 1.278 42 L HN 0.852 nan 8.230 nan 0.000 0.431 43 E N 1.009 121.298 120.200 0.148 0.000 2.278 43 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 43 E C -1.366 175.510 176.600 0.460 0.000 0.890 43 E CA -0.504 56.067 56.400 0.285 0.000 0.770 43 E CB 2.213 32.091 29.700 0.295 0.000 1.212 43 E HN 0.696 nan 8.360 nan 0.000 0.415 44 C N 4.029 123.585 119.300 0.427 0.000 2.662 44 C HA 0.085 4.545 4.460 -0.000 0.000 0.420 44 C C 2.080 177.121 174.990 0.083 0.000 1.314 44 C CA -0.151 58.965 59.018 0.163 0.000 1.963 44 C CB 0.433 28.191 27.740 0.030 0.000 2.686 44 C HN 0.817 nan 8.230 nan 0.000 0.609 45 V N 4.182 124.088 119.914 -0.014 0.000 2.490 45 V HA -0.042 4.078 4.120 -0.000 0.000 0.250 45 V C 1.212 177.301 176.094 -0.009 0.000 1.061 45 V CA 1.782 64.080 62.300 -0.003 0.000 1.064 45 V CB -0.369 31.433 31.823 -0.034 0.000 0.670 45 V HN 0.891 nan 8.190 nan 0.000 0.461 46 K N 1.714 122.097 120.400 -0.027 0.000 2.229 46 K HA 0.381 4.701 4.320 -0.000 0.000 0.247 46 K C -0.494 176.101 176.600 -0.009 0.000 1.117 46 K CA 0.168 56.440 56.287 -0.025 0.000 1.036 46 K CB 0.878 33.354 32.500 -0.040 0.000 1.654 46 K HN 0.355 nan 8.250 nan 0.000 0.405 47 T N 0.619 115.174 114.554 0.002 0.000 2.900 47 T HA 0.208 4.558 4.350 -0.000 0.000 0.295 47 T C 0.468 175.133 174.700 -0.058 0.000 1.044 47 T CA -1.048 61.052 62.100 0.001 0.000 0.995 47 T CB 1.476 70.388 68.868 0.074 0.000 1.072 47 T HN 0.455 nan 8.240 nan 0.000 0.473 48 K N 0.458 120.749 120.400 -0.183 0.000 2.417 48 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 48 K C -0.243 176.128 176.600 -0.381 0.000 1.023 48 K CA 0.074 56.181 56.287 -0.302 0.000 1.122 48 K CB 0.182 32.450 32.500 -0.387 0.000 0.850 48 K HN 0.463 nan 8.250 nan 0.000 0.521 49 H N 1.196 120.288 119.070 0.037 0.000 2.596 49 H HA 0.283 4.839 4.556 -0.000 0.000 0.240 49 H C -2.860 172.486 175.328 0.030 0.000 1.406 49 H CA -2.485 53.578 56.048 0.024 0.000 1.504 49 H CB 0.967 30.736 29.762 0.010 0.000 1.688 49 H HN 0.132 nan 8.280 nan 0.000 0.546 50 P HA 0.231 nan 4.420 nan 0.000 0.286 50 P C 0.693 178.025 177.300 0.054 0.000 1.321 50 P CA -0.076 63.133 63.100 0.182 0.000 0.790 50 P CB 1.339 33.185 31.700 0.243 0.000 0.897 51 Q N 1.463 121.125 119.800 -0.229 0.000 2.373 51 Q HA 0.031 4.371 4.340 -0.000 0.000 0.210 51 Q C 1.548 177.240 176.000 -0.512 0.000 0.913 51 Q CA 0.109 55.500 55.803 -0.687 0.000 0.911 51 Q CB -0.214 27.588 28.738 -1.560 0.000 1.040 51 Q HN 0.280 nan 8.270 nan 0.000 0.521 52 L N 1.919 123.166 121.223 0.039 0.000 2.051 52 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 52 L C 2.504 179.456 176.870 0.138 0.000 1.076 52 L CA 1.974 57.017 54.840 0.339 0.000 0.758 52 L CB -0.514 41.795 42.059 0.417 0.000 0.890 52 L HN 0.438 nan 8.230 nan 0.000 0.433 53 H N -1.887 117.217 119.070 0.057 0.000 2.457 53 H HA -0.067 4.489 4.556 -0.000 0.000 0.294 53 H C 2.035 177.371 175.328 0.013 0.000 1.064 53 H CA 1.393 57.454 56.048 0.023 0.000 1.330 53 H CB -0.306 29.458 29.762 0.003 0.000 1.395 53 H HN 0.316 nan 8.280 nan 0.000 0.541 54 I N 1.596 121.856 120.570 -0.516 0.000 2.270 54 I HA -0.144 4.026 4.170 -0.000 0.000 0.239 54 I C 2.701 178.738 176.117 -0.132 0.000 1.080 54 I CA 0.968 62.070 61.300 -0.331 0.000 1.383 54 I CB -1.052 36.704 38.000 -0.406 0.000 1.097 54 I HN 0.281 nan 8.210 nan 0.000 0.420 55 E N 1.651 121.807 120.200 -0.074 0.000 2.070 55 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 55 E C 2.268 178.991 176.600 0.205 0.000 1.004 55 E CA 2.470 58.931 56.400 0.102 0.000 0.805 55 E CB 0.071 29.980 29.700 0.348 0.000 0.744 55 E HN 0.509 nan 8.360 nan 0.000 0.451 56 S N 0.356 116.168 115.700 0.187 0.000 2.400 56 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 56 S C 1.991 176.656 174.600 0.109 0.000 1.025 56 S CA 1.459 59.762 58.200 0.173 0.000 0.993 56 S CB -0.282 62.960 63.200 0.071 0.000 0.808 56 S HN 0.250 nan 8.310 nan 0.000 0.478 57 K N 1.074 121.493 120.400 0.031 0.000 2.097 57 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 57 K C 2.085 178.626 176.600 -0.098 0.000 1.050 57 K CA 1.390 57.666 56.287 -0.017 0.000 0.938 57 K CB -0.331 32.156 32.500 -0.021 0.000 0.718 57 K HN 0.484 nan 8.250 nan 0.000 0.442 58 I N 0.237 120.679 120.570 -0.213 0.000 2.179 58 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 58 I C 1.963 177.758 176.117 -0.536 0.000 1.088 58 I CA 1.388 62.351 61.300 -0.562 0.000 1.357 58 I CB -0.484 36.990 38.000 -0.878 0.000 1.051 58 I HN 0.163 nan 8.210 nan 0.000 0.409 59 Y N 1.420 121.509 120.300 -0.351 0.000 2.081 59 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 59 Y C 2.607 178.430 175.900 -0.129 0.000 1.163 59 Y CA 1.757 59.736 58.100 -0.202 0.000 1.135 59 Y CB -0.481 37.965 38.460 -0.023 0.000 0.970 59 Y HN 0.044 nan 8.280 nan 0.000 0.498 60 K N -0.025 120.428 120.400 0.089 0.000 2.152 60 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 60 K C 1.889 178.491 176.600 0.002 0.000 1.048 60 K CA 1.858 58.172 56.287 0.045 0.000 0.933 60 K CB -0.289 32.228 32.500 0.030 0.000 0.721 60 K HN 0.499 nan 8.250 nan 0.000 0.447 61 M N -1.282 118.279 119.600 -0.066 0.000 2.595 61 M HA 0.121 4.601 4.480 -0.000 0.000 0.248 61 M C 1.193 177.448 176.300 -0.074 0.000 1.119 61 M CA 1.072 56.331 55.300 -0.068 0.000 1.079 61 M CB 0.184 32.738 32.600 -0.077 0.000 1.472 61 M HN -0.050 nan 8.290 nan 0.000 0.501 62 M N 0.151 119.693 119.600 -0.096 0.000 2.428 62 M HA 0.221 4.701 4.480 -0.000 0.000 0.239 62 M C 0.180 176.583 176.300 0.172 0.000 1.121 62 M CA 0.164 55.462 55.300 -0.003 0.000 1.019 62 M CB -0.419 32.105 32.600 -0.127 0.000 1.485 62 M HN 0.336 nan 8.290 nan 0.000 0.484 63 Q N 1.016 120.885 119.800 0.115 0.000 2.304 63 Q HA 0.243 4.583 4.340 -0.000 0.000 0.301 63 Q C 1.157 177.227 176.000 0.117 0.000 1.063 63 Q CA 2.063 57.938 55.803 0.121 0.000 0.947 63 Q CB 0.233 29.023 28.738 0.088 0.000 1.201 63 Q HN 0.639 nan 8.270 nan 0.000 0.389 64 G N 1.749 110.601 108.800 0.086 0.000 2.254 64 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 64 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 64 G C 0.429 175.310 174.900 -0.032 0.000 1.003 64 G CA -0.247 44.880 45.100 0.044 0.000 0.622 64 G HN 1.007 nan 8.290 nan 0.000 0.507 65 G N 0.075 108.837 108.800 -0.063 0.000 2.491 65 G HA2 0.535 4.495 3.960 -0.000 0.000 0.242 65 G HA3 0.535 4.495 3.960 -0.000 0.000 0.242 65 G C 0.449 175.124 174.900 -0.375 0.000 1.266 65 G CA 0.385 45.169 45.100 -0.526 0.000 0.844 65 G HN 0.987 nan 8.290 nan 0.000 0.571 66 V N 2.076 121.729 119.914 -0.435 0.000 2.585 66 V HA 0.405 4.525 4.120 -0.000 0.000 0.296 66 V C 1.580 177.479 176.094 -0.326 0.000 1.035 66 V CA 1.666 63.784 62.300 -0.302 0.000 1.084 66 V CB 0.612 32.286 31.823 -0.247 0.000 0.953 66 V HN 1.769 nan 8.190 nan 0.000 0.483 67 G N 4.915 113.449 108.800 -0.444 0.000 2.143 67 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.249 67 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.249 67 G C -0.087 174.695 174.900 -0.197 0.000 0.981 67 G CA -0.168 44.550 45.100 -0.637 0.000 0.665 67 G HN 0.480 nan 8.290 nan 0.000 0.528 68 I N 2.186 122.773 120.570 0.028 0.000 2.354 68 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 68 I C -1.636 174.741 176.117 0.432 0.000 0.989 68 I CA -3.126 58.354 61.300 0.300 0.000 1.188 68 I CB 1.060 39.216 38.000 0.260 0.000 1.342 68 I HN -0.064 nan 8.210 nan 0.000 0.457 69 P HA 0.171 nan 4.420 nan 0.000 0.274 69 P C -0.395 177.028 177.300 0.205 0.000 1.231 69 P CA -0.136 63.144 63.100 0.301 0.000 0.790 69 P CB 0.602 32.399 31.700 0.162 0.000 0.951 70 T N -0.278 114.336 114.554 0.099 0.000 2.837 70 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 70 T C 0.528 175.211 174.700 -0.027 0.000 0.984 70 T CA -0.902 61.234 62.100 0.060 0.000 1.049 70 T CB 0.348 69.257 68.868 0.068 0.000 0.947 70 T HN 0.119 nan 8.240 nan 0.000 0.472 71 I N 3.707 124.246 120.570 -0.050 0.000 2.471 71 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 71 I C 1.543 177.661 176.117 0.003 0.000 1.079 71 I CA -0.318 60.926 61.300 -0.094 0.000 1.398 71 I CB 0.950 38.888 38.000 -0.102 0.000 1.403 71 I HN 0.754 nan 8.210 nan 0.000 0.530 72 R N 3.911 124.429 120.500 0.029 0.000 2.156 72 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 72 R C -0.347 176.117 176.300 0.274 0.000 1.040 72 R CA 0.524 56.702 56.100 0.130 0.000 1.013 72 R CB 0.499 30.881 30.300 0.137 0.000 0.931 72 R HN 0.690 nan 8.270 nan 0.000 0.465 73 W N -1.079 120.207 121.300 -0.022 0.000 3.275 73 W HA 0.310 4.970 4.660 -0.000 0.000 0.306 73 W C -1.890 174.615 176.519 -0.024 0.000 1.259 73 W CA -0.729 56.627 57.345 0.019 0.000 1.194 73 W CB 1.124 30.659 29.460 0.124 0.000 1.375 73 W HN -0.211 nan 8.180 nan 0.000 0.564 74 C N 3.893 122.736 119.300 -0.763 0.000 2.446 74 C HA 0.939 5.399 4.460 -0.000 0.000 0.329 74 C C 0.412 174.571 174.990 -1.385 0.000 1.166 74 C CA -0.132 58.432 59.018 -0.757 0.000 1.341 74 C CB 0.572 28.087 27.740 -0.374 0.000 1.970 74 C HN 0.819 nan 8.230 nan 0.000 0.452 75 G N 1.319 109.298 108.800 -1.368 0.000 2.733 75 G HA2 0.852 4.812 3.960 -0.000 0.000 0.288 75 G HA3 0.852 4.812 3.960 -0.000 0.000 0.288 75 G C -1.538 173.162 174.900 -0.334 0.000 1.373 75 G CA -0.471 43.959 45.100 -1.116 0.000 0.895 75 G HN 1.142 nan 8.290 nan 0.000 0.479 76 A N 0.530 123.287 122.820 -0.105 0.000 2.375 76 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 76 A C -0.143 177.490 177.584 0.082 0.000 1.160 76 A CA -0.559 51.477 52.037 -0.000 0.000 0.747 76 A CB 1.148 20.136 19.000 -0.020 0.000 1.170 76 A HN 0.453 nan 8.150 nan 0.000 0.458 77 E N 1.236 121.507 120.200 0.118 0.000 3.099 77 E HA 0.393 4.743 4.350 -0.000 0.000 0.259 77 E C 1.553 178.196 176.600 0.072 0.000 1.274 77 E CA 0.164 56.639 56.400 0.126 0.000 1.111 77 E CB 0.464 30.266 29.700 0.169 0.000 1.327 77 E HN 0.574 nan 8.360 nan 0.000 0.652 78 G N -0.014 108.817 108.800 0.051 0.000 2.404 78 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 78 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 78 G C 0.958 175.836 174.900 -0.037 0.000 1.174 78 G CA 1.054 46.159 45.100 0.007 0.000 0.780 78 G HN 0.436 nan 8.290 nan 0.000 0.537 79 D N -2.578 117.772 120.400 -0.084 0.000 2.441 79 D HA 0.244 4.884 4.640 -0.000 0.000 0.210 79 D C -0.648 175.438 176.300 -0.357 0.000 1.102 79 D CA -0.308 53.545 54.000 -0.245 0.000 0.840 79 D CB 0.545 41.122 40.800 -0.373 0.000 0.990 79 D HN 0.207 nan 8.370 nan 0.000 0.505 80 Y N -0.012 120.299 120.300 0.019 0.000 2.576 80 Y HA 0.463 5.013 4.550 0.000 0.000 0.346 80 Y C -0.146 175.768 175.900 0.023 0.000 1.018 80 Y CA -1.317 56.797 58.100 0.025 0.000 1.050 80 Y CB 1.331 39.801 38.460 0.018 0.000 1.280 80 Y HN -0.282 nan 8.280 nan 0.000 0.474 81 N N 0.776 119.624 118.700 0.248 0.000 2.399 81 N HA 0.558 5.298 4.740 -0.000 0.000 0.295 81 N C -1.437 174.127 175.510 0.090 0.000 1.048 81 N CA -0.344 52.777 53.050 0.118 0.000 0.886 81 N CB 2.151 40.706 38.487 0.113 0.000 1.185 81 N HN 0.265 nan 8.380 nan 0.000 0.487 82 V N 2.636 122.552 119.914 0.004 0.000 2.555 82 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 82 V C -0.046 175.994 176.094 -0.090 0.000 1.038 82 V CA -0.699 61.595 62.300 -0.010 0.000 0.887 82 V CB 1.950 33.843 31.823 0.118 0.000 0.991 82 V HN 0.590 nan 8.190 nan 0.000 0.434 83 M N 5.284 124.852 119.600 -0.054 0.000 2.151 83 M HA 0.646 5.126 4.480 -0.000 0.000 0.290 83 M C -1.923 174.323 176.300 -0.090 0.000 0.965 83 M CA -0.427 54.825 55.300 -0.080 0.000 0.930 83 M CB 1.733 34.296 32.600 -0.062 0.000 1.560 83 M HN 0.469 nan 8.290 nan 0.000 0.438 84 V N 6.619 126.485 119.914 -0.081 0.000 2.459 84 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 84 V C -0.033 175.976 176.094 -0.142 0.000 1.029 84 V CA -0.590 61.613 62.300 -0.161 0.000 0.874 84 V CB 1.663 33.290 31.823 -0.327 0.000 0.985 84 V HN 0.996 nan 8.190 nan 0.000 0.438 85 M N 2.351 121.852 119.600 -0.166 0.000 2.631 85 M HA 0.707 5.187 4.480 -0.000 0.000 0.288 85 M C -0.514 175.714 176.300 -0.120 0.000 1.260 85 M CA -0.856 54.345 55.300 -0.164 0.000 0.842 85 M CB 2.319 34.758 32.600 -0.269 0.000 1.743 85 M HN 0.718 nan 8.290 nan 0.000 0.461 86 E N 1.432 121.575 120.200 -0.095 0.000 2.392 86 E HA 0.339 4.689 4.350 -0.000 0.000 0.264 86 E C -1.138 175.390 176.600 -0.120 0.000 1.024 86 E CA -0.698 55.651 56.400 -0.086 0.000 0.903 86 E CB 1.035 30.691 29.700 -0.074 0.000 0.963 86 E HN 0.622 nan 8.360 nan 0.000 0.432 87 L N 3.843 125.002 121.223 -0.107 0.000 2.371 87 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 87 L C -0.674 176.099 176.870 -0.162 0.000 1.124 87 L CA 0.017 54.785 54.840 -0.119 0.000 0.816 87 L CB 0.535 42.540 42.059 -0.089 0.000 1.129 87 L HN 0.719 nan 8.230 nan 0.000 0.448 88 L N 3.017 124.124 121.223 -0.194 0.000 2.935 88 L HA 0.701 5.041 4.340 -0.000 0.000 0.214 88 L C 0.973 177.732 176.870 -0.185 0.000 1.574 88 L CA -0.320 54.361 54.840 -0.264 0.000 1.628 88 L CB 0.189 42.030 42.059 -0.363 0.000 2.455 88 L HN 0.749 nan 8.230 nan 0.000 0.578 89 G N -1.083 107.609 108.800 -0.180 0.000 2.736 89 G HA2 0.479 4.439 3.960 -0.000 0.000 0.229 89 G HA3 0.479 4.439 3.960 -0.000 0.000 0.229 89 G C -2.616 172.193 174.900 -0.152 0.000 1.380 89 G CA -0.788 44.220 45.100 -0.154 0.000 1.040 89 G HN 0.307 nan 8.290 nan 0.000 0.568 90 P HA 0.183 nan 4.420 nan 0.000 0.274 90 P C 0.239 177.454 177.300 -0.142 0.000 1.237 90 P CA -0.120 62.878 63.100 -0.171 0.000 0.793 90 P CB 1.369 32.926 31.700 -0.238 0.000 0.977 91 S N 1.320 116.973 115.700 -0.078 0.000 2.641 91 S HA 0.180 4.650 4.470 -0.000 0.000 0.261 91 S C 1.456 176.059 174.600 0.006 0.000 1.257 91 S CA -0.644 57.551 58.200 -0.009 0.000 0.983 91 S CB -0.162 63.056 63.200 0.031 0.000 0.990 91 S HN 0.385 nan 8.310 nan 0.000 0.572 92 L N 0.016 121.313 121.223 0.123 0.000 2.551 92 L HA 0.064 4.403 4.340 -0.000 0.000 0.228 92 L C 2.549 179.616 176.870 0.327 0.000 1.153 92 L CA 1.006 55.965 54.840 0.199 0.000 0.851 92 L CB -0.498 41.766 42.059 0.342 0.000 0.959 92 L HN 0.802 nan 8.230 nan 0.000 0.451 93 E N 0.204 120.568 120.200 0.272 0.000 2.102 93 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 93 E C 1.623 178.363 176.600 0.233 0.000 0.971 93 E CA 0.816 57.415 56.400 0.332 0.000 0.821 93 E CB 0.184 30.034 29.700 0.250 0.000 0.777 93 E HN 0.242 nan 8.360 nan 0.000 0.460 94 D N 0.430 120.899 120.400 0.115 0.000 2.104 94 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 94 D C 2.006 178.357 176.300 0.085 0.000 0.994 94 D CA 1.127 55.160 54.000 0.056 0.000 0.830 94 D CB -0.218 40.558 40.800 -0.039 0.000 0.959 94 D HN 0.254 nan 8.370 nan 0.000 0.452 95 L N -0.237 121.005 121.223 0.031 0.000 2.093 95 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 95 L C 2.363 179.457 176.870 0.373 0.000 1.085 95 L CA 0.480 55.368 54.840 0.081 0.000 0.755 95 L CB -0.327 41.491 42.059 -0.402 0.000 0.904 95 L HN -0.046 nan 8.230 nan 0.000 0.435 96 F N 1.518 121.517 119.950 0.081 0.000 2.069 96 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 96 F C 2.472 178.202 175.800 -0.117 0.000 1.113 96 F CA 1.593 59.396 58.000 -0.328 0.000 1.214 96 F CB -0.591 38.252 39.000 -0.262 0.000 0.978 96 F HN 0.119 nan 8.300 nan 0.000 0.474 97 N N -0.034 118.653 118.700 -0.021 0.000 2.120 97 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 97 N C 1.984 177.488 175.510 -0.009 0.000 1.024 97 N CA 1.520 54.504 53.050 -0.110 0.000 0.852 97 N CB -1.073 37.420 38.487 0.009 0.000 1.003 97 N HN 0.369 nan 8.380 nan 0.000 0.424 98 F N 1.629 121.563 119.950 -0.026 0.000 2.161 98 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 98 F C 1.435 177.259 175.800 0.039 0.000 1.089 98 F CA 0.777 58.784 58.000 0.011 0.000 1.282 98 F CB -0.166 38.855 39.000 0.035 0.000 1.010 98 F HN -0.049 nan 8.300 nan 0.000 0.485 99 C N 1.842 121.209 119.300 0.113 0.000 2.554 99 C HA 0.236 4.696 4.460 -0.000 0.000 0.434 99 C C 1.186 176.109 174.990 -0.112 0.000 1.316 99 C CA 0.222 59.275 59.018 0.058 0.000 1.671 99 C CB -2.696 25.282 27.740 0.395 0.000 2.172 99 C HN 0.527 nan 8.230 nan 0.000 0.601 100 S N 1.436 117.013 115.700 -0.204 0.000 3.420 100 S HA -0.265 4.205 4.470 -0.000 0.000 0.367 100 S C 0.677 175.071 174.600 -0.343 0.000 1.063 100 S CA 0.896 58.956 58.200 -0.233 0.000 1.073 100 S CB -1.161 61.938 63.200 -0.169 0.000 0.905 100 S HN 0.893 nan 8.310 nan 0.000 0.485 101 R N -1.882 118.248 120.500 -0.616 0.000 3.525 101 R HA -0.240 4.100 4.340 -0.000 0.000 0.276 101 R C -0.651 175.246 176.300 -0.672 0.000 1.116 101 R CA 1.567 56.935 56.100 -1.220 0.000 0.745 101 R CB -1.593 28.137 30.300 -0.950 0.000 1.185 101 R HN 0.707 nan 8.270 nan 0.000 0.454 102 K N -0.541 119.714 120.400 -0.241 0.000 2.637 102 K HA 0.449 4.769 4.320 -0.000 0.000 0.248 102 K C -1.083 175.706 176.600 0.315 0.000 0.971 102 K CA -0.660 55.682 56.287 0.091 0.000 0.858 102 K CB 0.915 33.435 32.500 0.033 0.000 1.170 102 K HN -0.125 nan 8.250 nan 0.000 0.443 103 F N 2.005 122.099 119.950 0.241 0.000 2.411 103 F HA 0.416 4.943 4.527 -0.000 0.000 0.352 103 F C 0.605 176.418 175.800 0.021 0.000 1.123 103 F CA -1.425 56.630 58.000 0.092 0.000 1.044 103 F CB 1.739 40.714 39.000 -0.042 0.000 1.135 103 F HN 0.733 nan 8.300 nan 0.000 0.461 104 S N 3.251 119.038 115.700 0.145 0.000 2.573 104 S HA 0.074 4.544 4.470 -0.000 0.000 0.277 104 S C 1.236 175.832 174.600 -0.006 0.000 1.346 104 S CA -0.700 57.521 58.200 0.035 0.000 1.034 104 S CB 0.770 63.931 63.200 -0.065 0.000 0.879 104 S HN 0.650 nan 8.310 nan 0.000 0.528 105 L N 1.663 122.907 121.223 0.036 0.000 2.129 105 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 105 L C 2.371 179.214 176.870 -0.045 0.000 1.087 105 L CA 2.226 57.127 54.840 0.102 0.000 0.757 105 L CB -0.889 41.331 42.059 0.267 0.000 0.896 105 L HN 0.976 nan 8.230 nan 0.000 0.434 106 K N -3.203 116.944 120.400 -0.421 0.000 2.243 106 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 106 K C 1.745 178.169 176.600 -0.294 0.000 1.051 106 K CA 1.339 57.259 56.287 -0.612 0.000 0.970 106 K CB -0.644 30.942 32.500 -1.524 0.000 0.755 106 K HN 0.119 nan 8.250 nan 0.000 0.465 107 T N 1.137 115.505 114.554 -0.310 0.000 2.821 107 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 107 T C 1.877 176.435 174.700 -0.238 0.000 1.046 107 T CA 1.224 63.140 62.100 -0.307 0.000 1.139 107 T CB -0.110 68.453 68.868 -0.510 0.000 0.871 107 T HN 0.037 nan 8.240 nan 0.000 0.454 108 V N 1.423 121.240 119.914 -0.161 0.000 2.515 108 V HA -0.050 4.070 4.120 -0.000 0.000 0.250 108 V C 2.323 178.389 176.094 -0.046 0.000 1.058 108 V CA 1.314 63.574 62.300 -0.066 0.000 1.064 108 V CB -0.567 31.294 31.823 0.064 0.000 0.675 108 V HN 0.451 nan 8.190 nan 0.000 0.461 109 L N -1.290 119.937 121.223 0.006 0.000 2.131 109 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 109 L C 2.359 179.203 176.870 -0.043 0.000 1.087 109 L CA 0.554 55.406 54.840 0.019 0.000 0.767 109 L CB -0.443 41.793 42.059 0.296 0.000 0.917 109 L HN 0.278 nan 8.230 nan 0.000 0.441 110 L N -0.093 121.102 121.223 -0.047 0.000 2.017 110 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 110 L C 2.354 179.226 176.870 0.005 0.000 1.073 110 L CA 1.796 56.580 54.840 -0.094 0.000 0.745 110 L CB -0.671 41.304 42.059 -0.140 0.000 0.894 110 L HN 0.145 nan 8.230 nan 0.000 0.432 111 L N -1.439 119.797 121.223 0.021 0.000 2.093 111 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 111 L C 2.596 179.418 176.870 -0.080 0.000 1.085 111 L CA 1.020 55.861 54.840 0.002 0.000 0.755 111 L CB -0.714 41.304 42.059 -0.069 0.000 0.904 111 L HN 0.271 nan 8.230 nan 0.000 0.435 112 A N 0.054 122.783 122.820 -0.152 0.000 1.908 112 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 112 A C 1.952 179.448 177.584 -0.147 0.000 1.181 112 A CA 2.337 54.213 52.037 -0.268 0.000 0.627 112 A CB -0.677 17.938 19.000 -0.642 0.000 0.818 112 A HN 0.448 nan 8.150 nan 0.000 0.445 113 D N -1.019 119.330 120.400 -0.085 0.000 2.097 113 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 113 D C 2.225 178.530 176.300 0.007 0.000 0.984 113 D CA 1.632 55.627 54.000 -0.009 0.000 0.826 113 D CB -0.153 40.634 40.800 -0.022 0.000 0.973 113 D HN 0.589 nan 8.370 nan 0.000 0.460 114 Q N -0.640 119.165 119.800 0.009 0.000 2.046 114 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 114 Q C 2.424 178.443 176.000 0.031 0.000 0.975 114 Q CA 1.098 56.920 55.803 0.033 0.000 0.836 114 Q CB -0.156 28.625 28.738 0.073 0.000 0.896 114 Q HN 0.416 nan 8.270 nan 0.000 0.428 115 M N 0.180 119.764 119.600 -0.026 0.000 2.202 115 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 115 M C 2.023 178.351 176.300 0.046 0.000 1.063 115 M CA 1.380 56.643 55.300 -0.062 0.000 1.097 115 M CB -0.238 32.144 32.600 -0.362 0.000 1.382 115 M HN 0.203 nan 8.290 nan 0.000 0.413 116 I N -0.892 119.712 120.570 0.056 0.000 2.546 116 I HA -0.175 3.995 4.170 -0.000 0.000 0.255 116 I C 2.185 178.356 176.117 0.090 0.000 1.163 116 I CA 0.715 62.094 61.300 0.130 0.000 1.457 116 I CB -0.292 37.828 38.000 0.200 0.000 1.092 116 I HN 0.195 nan 8.210 nan 0.000 0.434 117 S N 0.592 116.326 115.700 0.058 0.000 2.371 117 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 117 S C 2.064 176.686 174.600 0.036 0.000 1.029 117 S CA 0.745 58.958 58.200 0.022 0.000 0.978 117 S CB -0.112 63.094 63.200 0.009 0.000 0.833 117 S HN 0.328 nan 8.310 nan 0.000 0.466 118 R N 1.560 122.111 120.500 0.085 0.000 2.083 118 R HA 0.074 4.414 4.340 -0.000 0.000 0.237 118 R C 2.098 178.480 176.300 0.136 0.000 1.137 118 R CA 1.110 57.297 56.100 0.145 0.000 0.951 118 R CB -1.176 29.252 30.300 0.212 0.000 0.851 118 R HN 0.452 nan 8.270 nan 0.000 0.434 119 I N 0.625 121.234 120.570 0.066 0.000 2.493 119 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 119 I C 2.491 178.374 176.117 -0.391 0.000 1.160 119 I CA 0.977 62.229 61.300 -0.081 0.000 1.445 119 I CB -0.283 37.704 38.000 -0.021 0.000 1.086 119 I HN 0.293 nan 8.210 nan 0.000 0.433 120 E N 0.864 120.856 120.200 -0.346 0.000 2.028 120 E HA -0.278 4.072 4.350 -0.000 0.000 0.191 120 E C 2.299 178.726 176.600 -0.288 0.000 0.988 120 E CA 1.236 57.208 56.400 -0.714 0.000 0.799 120 E CB -0.197 29.089 29.700 -0.690 0.000 0.755 120 E HN 0.435 nan 8.360 nan 0.000 0.447 121 Y N 1.439 121.630 120.300 -0.181 0.000 2.165 121 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 121 Y C 1.950 177.876 175.900 0.043 0.000 1.155 121 Y CA 1.827 59.896 58.100 -0.051 0.000 1.164 121 Y CB -0.291 38.158 38.460 -0.017 0.000 0.978 121 Y HN 0.067 nan 8.280 nan 0.000 0.513 122 I N -0.478 120.125 120.570 0.055 0.000 2.163 122 I HA -0.402 3.768 4.170 -0.000 0.000 0.243 122 I C 2.265 178.553 176.117 0.285 0.000 1.085 122 I CA 1.995 63.370 61.300 0.124 0.000 1.347 122 I CB -0.642 37.565 38.000 0.345 0.000 1.044 122 I HN 0.370 nan 8.210 nan 0.000 0.408 123 H N -0.319 118.848 119.070 0.162 0.000 2.457 123 H HA -0.109 4.447 4.556 0.000 0.000 0.294 123 H C 2.478 177.964 175.328 0.265 0.000 1.064 123 H CA 1.100 57.342 56.048 0.323 0.000 1.330 123 H CB 0.056 29.955 29.762 0.230 0.000 1.395 123 H HN 0.400 nan 8.280 nan 0.000 0.541 124 S N 0.692 116.492 115.700 0.166 0.000 2.453 124 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 124 S C 1.565 176.174 174.600 0.016 0.000 1.005 124 S CA 0.641 58.885 58.200 0.074 0.000 0.949 124 S CB 0.124 63.324 63.200 -0.000 0.000 0.774 124 S HN 0.152 nan 8.310 nan 0.000 0.510 125 K N 1.675 122.050 120.400 -0.042 0.000 2.500 125 K HA 0.248 4.568 4.320 -0.000 0.000 0.206 125 K C -0.128 176.522 176.600 0.084 0.000 1.034 125 K CA -0.089 56.178 56.287 -0.034 0.000 1.179 125 K CB -0.359 32.033 32.500 -0.180 0.000 0.884 125 K HN 0.419 nan 8.250 nan 0.000 0.493 126 N N -0.140 118.532 118.700 -0.047 0.000 2.850 126 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 126 N C -0.579 174.520 175.510 -0.684 0.000 1.060 126 N CA 0.965 53.706 53.050 -0.515 0.000 0.825 126 N CB -1.667 36.490 38.487 -0.549 0.000 1.132 126 N HN 0.144 nan 8.380 nan 0.000 0.564 127 F N 0.558 120.485 119.950 -0.039 0.000 2.579 127 F HA 0.699 5.226 4.527 -0.000 0.000 0.324 127 F C 0.711 176.719 175.800 0.347 0.000 1.058 127 F CA -1.101 56.963 58.000 0.108 0.000 0.944 127 F CB 1.406 40.419 39.000 0.023 0.000 1.245 127 F HN -0.065 nan 8.300 nan 0.000 0.477 128 I N -0.782 120.057 120.570 0.448 0.000 2.466 128 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 128 I C 0.617 176.949 176.117 0.359 0.000 1.026 128 I CA -0.634 60.847 61.300 0.302 0.000 1.078 128 I CB 1.747 39.778 38.000 0.052 0.000 1.249 128 I HN 0.671 nan 8.210 nan 0.000 0.429 129 H N 6.777 126.022 119.070 0.292 0.000 2.321 129 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 129 H C 0.692 176.090 175.328 0.117 0.000 1.087 129 H CA 2.390 58.555 56.048 0.194 0.000 1.319 129 H CB 0.364 30.195 29.762 0.115 0.000 1.379 129 H HN 0.779 nan 8.280 nan 0.000 0.501 130 R N -0.081 120.600 120.500 0.302 0.000 3.951 130 R HA -0.179 4.161 4.340 -0.000 0.000 0.352 130 R C -0.652 175.769 176.300 0.201 0.000 1.178 130 R CA 0.996 57.214 56.100 0.195 0.000 0.949 130 R CB -1.786 28.579 30.300 0.108 0.000 1.452 130 R HN 0.352 nan 8.270 nan 0.000 0.540 131 D N 0.106 120.725 120.400 0.365 0.000 3.407 131 D HA 0.138 4.778 4.640 -0.000 0.000 0.291 131 D C -0.794 175.625 176.300 0.197 0.000 1.309 131 D CA -0.204 53.944 54.000 0.246 0.000 0.747 131 D CB 0.731 41.626 40.800 0.158 0.000 1.343 131 D HN -0.017 nan 8.370 nan 0.000 0.631 132 V N 2.893 122.872 119.914 0.108 0.000 2.470 132 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 132 V C 0.456 176.502 176.094 -0.081 0.000 1.040 132 V CA 0.371 62.662 62.300 -0.015 0.000 1.008 132 V CB 0.667 32.535 31.823 0.075 0.000 0.990 132 V HN 0.361 nan 8.190 nan 0.000 0.477 133 K N 5.167 125.502 120.400 -0.108 0.000 2.607 133 K HA 0.489 4.809 4.320 -0.000 0.000 0.287 133 K C -2.749 173.795 176.600 -0.094 0.000 0.996 133 K CA -1.506 54.523 56.287 -0.430 0.000 0.876 133 K CB 1.769 34.023 32.500 -0.410 0.000 1.496 133 K HN 0.141 nan 8.250 nan 0.000 0.415 134 P HA -0.167 nan 4.420 nan 0.000 0.225 134 P C -0.037 177.373 177.300 0.183 0.000 1.148 134 P CA 1.092 64.255 63.100 0.105 0.000 0.779 134 P CB 0.150 31.892 31.700 0.071 0.000 0.780 135 D N 0.275 120.710 120.400 0.059 0.000 2.123 135 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 135 D C 1.031 177.335 176.300 0.005 0.000 0.976 135 D CA 0.917 54.944 54.000 0.044 0.000 0.831 135 D CB -0.336 40.474 40.800 0.017 0.000 0.974 135 D HN 0.158 nan 8.370 nan 0.000 0.469 136 N N 0.144 118.801 118.700 -0.071 0.000 2.471 136 N HA 0.028 4.768 4.740 -0.000 0.000 0.205 136 N C -0.805 174.406 175.510 -0.499 0.000 1.251 136 N CA 0.244 53.139 53.050 -0.259 0.000 0.843 136 N CB -0.152 38.127 38.487 -0.347 0.000 1.044 136 N HN 0.091 nan 8.380 nan 0.000 0.461 137 F N 0.163 120.097 119.950 -0.026 0.000 2.536 137 F HA 0.423 4.950 4.527 -0.000 0.000 0.322 137 F C -0.336 175.470 175.800 0.010 0.000 1.144 137 F CA -0.842 57.161 58.000 0.006 0.000 0.924 137 F CB 1.386 40.397 39.000 0.020 0.000 1.181 137 F HN -0.275 nan 8.300 nan 0.000 0.438 138 L N 4.041 125.364 121.223 0.167 0.000 2.370 138 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 138 L C -0.435 176.497 176.870 0.103 0.000 1.002 138 L CA -0.746 54.133 54.840 0.064 0.000 0.818 138 L CB 1.672 43.715 42.059 -0.025 0.000 1.325 138 L HN 0.428 nan 8.230 nan 0.000 0.418 139 M N 1.105 120.697 119.600 -0.013 0.000 2.235 139 M HA 0.356 4.836 4.480 -0.000 0.000 0.351 139 M C 0.765 177.078 176.300 0.022 0.000 1.178 139 M CA -0.242 55.064 55.300 0.010 0.000 1.143 139 M CB 0.941 33.450 32.600 -0.151 0.000 1.530 139 M HN 0.722 nan 8.290 nan 0.000 0.461 144 G N 1.946 110.744 108.800 -0.003 0.000 2.550 144 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.277 144 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.277 144 G C 0.629 175.534 174.900 0.009 0.000 1.190 144 G CA 0.666 45.769 45.100 0.004 0.000 0.971 144 G HN 0.984 nan 8.290 nan 0.000 0.559 145 K N 0.509 120.913 120.400 0.006 0.000 2.280 145 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 145 K C 1.903 178.492 176.600 -0.019 0.000 1.047 145 K CA 1.750 58.034 56.287 -0.006 0.000 0.942 145 K CB -0.087 32.411 32.500 -0.004 0.000 0.739 145 K HN 0.434 nan 8.250 nan 0.000 0.457 146 K N 0.832 121.239 120.400 0.012 0.000 2.458 146 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 146 K C 1.557 178.192 176.600 0.058 0.000 1.024 146 K CA 0.283 56.593 56.287 0.038 0.000 1.108 146 K CB 0.336 32.906 32.500 0.116 0.000 0.846 146 K HN 0.395 nan 8.250 nan 0.000 0.518 147 G N 1.031 109.848 108.800 0.028 0.000 2.708 147 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.210 147 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.210 147 G C 1.009 175.946 174.900 0.061 0.000 1.141 147 G CA 0.319 45.443 45.100 0.040 0.000 0.788 147 G HN 0.230 nan 8.290 nan 0.000 0.531 148 N N -0.580 118.120 118.700 -0.000 0.000 2.205 148 N HA 0.129 4.869 4.740 -0.000 0.000 0.201 148 N C -0.140 175.413 175.510 0.072 0.000 1.128 148 N CA -0.247 52.823 53.050 0.033 0.000 0.867 148 N CB 0.814 38.989 38.487 -0.519 0.000 0.996 148 N HN 0.212 nan 8.380 nan 0.000 0.503 149 L N 1.472 122.717 121.223 0.036 0.000 2.312 149 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 149 L C -0.416 176.519 176.870 0.108 0.000 1.070 149 L CA -0.518 54.352 54.840 0.050 0.000 0.805 149 L CB 1.500 43.533 42.059 -0.042 0.000 1.174 149 L HN -0.267 nan 8.230 nan 0.000 0.434 150 V N 5.708 125.676 119.914 0.090 0.000 2.432 150 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 150 V C -0.548 175.621 176.094 0.125 0.000 1.043 150 V CA -0.420 61.974 62.300 0.157 0.000 0.925 150 V CB 0.810 32.728 31.823 0.158 0.000 0.985 150 V HN 0.545 nan 8.190 nan 0.000 0.466 151 Y N 4.080 124.450 120.300 0.118 0.000 2.457 151 Y HA 0.656 5.206 4.550 -0.000 0.000 0.333 151 Y C 0.017 175.952 175.900 0.059 0.000 1.119 151 Y CA -0.927 57.226 58.100 0.089 0.000 1.143 151 Y CB 1.822 40.313 38.460 0.052 0.000 1.230 151 Y HN 0.551 nan 8.280 nan 0.000 0.469 152 I N 4.630 125.283 120.570 0.139 0.000 2.404 152 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 152 I C -0.789 175.253 176.117 -0.124 0.000 0.992 152 I CA -0.814 60.375 61.300 -0.186 0.000 1.149 152 I CB 0.543 38.434 38.000 -0.181 0.000 1.315 152 I HN 0.535 nan 8.210 nan 0.000 0.446 153 I N 3.028 123.436 120.570 -0.269 0.000 3.239 153 I HA 0.648 4.818 4.170 -0.000 0.000 0.314 153 I C -0.986 174.935 176.117 -0.327 0.000 1.126 153 I CA -0.941 60.255 61.300 -0.173 0.000 0.973 153 I CB 1.869 39.862 38.000 -0.012 0.000 1.252 153 I HN 0.603 nan 8.210 nan 0.000 0.463 154 D N 1.233 121.500 120.400 -0.222 0.000 4.693 154 D HA -0.181 4.459 4.640 -0.000 0.000 0.242 154 D C -0.912 175.028 176.300 -0.600 0.000 1.084 154 D CA 0.617 54.483 54.000 -0.224 0.000 1.227 154 D CB -0.340 40.384 40.800 -0.126 0.000 0.779 154 D HN 0.594 nan 8.370 nan 0.000 0.380 155 F N 1.074 120.903 119.950 -0.200 0.000 2.684 155 F HA 0.311 4.838 4.527 -0.000 0.000 0.298 155 F C 2.170 177.881 175.800 -0.148 0.000 1.120 155 F CA 0.209 58.010 58.000 -0.331 0.000 1.332 155 F CB 0.658 39.377 39.000 -0.468 0.000 0.986 155 F HN 0.386 nan 8.300 nan 0.000 0.524 156 G N 0.426 109.297 108.800 0.118 0.000 2.469 156 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 156 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 156 G C 1.509 176.425 174.900 0.027 0.000 1.150 156 G CA 0.818 46.063 45.100 0.242 0.000 0.763 156 G HN 0.400 nan 8.290 nan 0.000 0.561 157 L N 0.809 122.017 121.223 -0.026 0.000 2.592 157 L HA 0.388 4.728 4.340 -0.000 0.000 0.227 157 L C 1.735 178.599 176.870 -0.010 0.000 1.127 157 L CA -0.374 54.450 54.840 -0.027 0.000 0.884 157 L CB -0.059 41.992 42.059 -0.013 0.000 1.065 157 L HN 0.209 nan 8.230 nan 0.000 0.457 158 A N 1.392 124.209 122.820 -0.005 0.000 2.561 158 A HA 0.147 4.467 4.320 -0.000 0.000 0.234 158 A C 0.209 177.919 177.584 0.209 0.000 1.055 158 A CA 0.661 52.780 52.037 0.138 0.000 0.756 158 A CB 0.151 19.276 19.000 0.208 0.000 0.986 158 A HN 0.273 nan 8.150 nan 0.000 0.505 159 K N 1.329 121.896 120.400 0.279 0.000 2.502 159 K HA 0.365 4.685 4.320 -0.000 0.000 0.257 159 K C -0.764 175.803 176.600 -0.054 0.000 0.938 159 K CA -0.718 55.649 56.287 0.133 0.000 0.819 159 K CB 1.510 34.036 32.500 0.042 0.000 1.333 159 K HN 0.682 nan 8.250 nan 0.000 0.434 160 K N 3.385 123.545 120.400 -0.400 0.000 2.339 160 K HA 0.040 4.360 4.320 -0.000 0.000 0.286 160 K C 0.231 176.572 176.600 -0.433 0.000 1.050 160 K CA -0.073 55.737 56.287 -0.795 0.000 0.956 160 K CB 0.311 32.348 32.500 -0.772 0.000 0.990 160 K HN 0.585 nan 8.250 nan 0.000 0.475 161 Y N 3.906 123.951 120.300 -0.423 0.000 2.462 161 Y HA 0.187 4.737 4.550 -0.000 0.000 0.261 161 Y C -0.015 175.564 175.900 -0.536 0.000 1.146 161 Y CA -0.574 57.251 58.100 -0.459 0.000 1.283 161 Y CB 0.197 38.362 38.460 -0.491 0.000 1.090 161 Y HN 0.448 nan 8.280 nan 0.000 0.526 162 R N -0.366 119.708 120.500 -0.711 0.000 2.663 162 R HA 0.202 4.542 4.340 -0.000 0.000 0.267 162 R C -1.567 174.474 176.300 -0.431 0.000 1.038 162 R CA -0.754 55.077 56.100 -0.448 0.000 0.886 162 R CB 0.888 30.996 30.300 -0.319 0.000 1.249 162 R HN 0.078 nan 8.270 nan 0.000 0.463 163 D N 1.127 121.356 120.400 -0.285 0.000 2.472 163 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 163 D C 1.001 177.042 176.300 -0.431 0.000 1.141 163 D CA 0.871 54.699 54.000 -0.288 0.000 0.875 163 D CB 1.631 42.323 40.800 -0.180 0.000 1.192 163 D HN 0.614 nan 8.370 nan 0.000 0.450 164 A N 5.649 128.228 122.820 -0.401 0.000 1.883 164 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 164 A C 2.215 179.455 177.584 -0.574 0.000 1.186 164 A CA 1.344 53.106 52.037 -0.458 0.000 0.624 164 A CB -0.100 18.739 19.000 -0.268 0.000 0.822 164 A HN 0.727 nan 8.150 nan 0.000 0.444 165 R N -1.087 119.207 120.500 -0.343 0.000 2.048 165 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 165 R C 2.528 178.738 176.300 -0.150 0.000 1.163 165 R CA 1.690 57.664 56.100 -0.209 0.000 0.956 165 R CB -0.953 29.286 30.300 -0.102 0.000 0.849 165 R HN 0.666 nan 8.270 nan 0.000 0.435 166 T N -1.923 112.562 114.554 -0.113 0.000 2.962 166 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 166 T C 0.509 175.247 174.700 0.064 0.000 1.088 166 T CA 0.885 62.977 62.100 -0.013 0.000 1.127 166 T CB -0.293 68.564 68.868 -0.018 0.000 0.883 166 T HN 0.372 nan 8.240 nan 0.000 0.493 167 H N 0.316 119.358 119.070 -0.046 0.000 2.921 167 H HA -0.135 4.421 4.556 -0.000 0.000 0.281 167 H C 0.209 175.538 175.328 0.001 0.000 1.165 167 H CA 0.985 57.005 56.048 -0.045 0.000 1.151 167 H CB -1.737 28.018 29.762 -0.011 0.000 1.311 167 H HN 0.646 nan 8.280 nan 0.000 0.361 168 Q N 0.800 120.637 119.800 0.063 0.000 2.296 168 Q HA 0.102 4.442 4.340 -0.000 0.000 0.262 168 Q C 0.464 176.528 176.000 0.106 0.000 0.981 168 Q CA -0.170 55.690 55.803 0.094 0.000 0.905 168 Q CB 0.601 29.371 28.738 0.054 0.000 1.186 168 Q HN 0.312 nan 8.270 nan 0.000 0.399 169 H N 4.186 123.313 119.070 0.095 0.000 2.790 169 H HA 0.072 4.628 4.556 -0.000 0.000 0.358 169 H C 0.051 175.462 175.328 0.139 0.000 1.103 169 H CA -0.084 56.045 56.048 0.135 0.000 1.426 169 H CB 0.455 30.319 29.762 0.170 0.000 1.424 169 H HN 0.710 nan 8.280 nan 0.000 0.599 170 I N 2.745 123.361 120.570 0.076 0.000 2.752 170 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 170 I C -2.345 174.033 176.117 0.435 0.000 1.188 170 I CA -1.723 59.678 61.300 0.168 0.000 1.427 170 I CB -0.092 37.948 38.000 0.067 0.000 1.365 170 I HN 0.317 nan 8.210 nan 0.000 0.585 171 P HA -0.017 nan 4.420 nan 0.000 0.269 171 P C -1.117 176.260 177.300 0.129 0.000 1.217 171 P CA 0.159 63.381 63.100 0.204 0.000 0.783 171 P CB 0.227 31.982 31.700 0.093 0.000 0.898 172 Y N 3.126 123.273 120.300 -0.255 0.000 2.359 172 Y HA 0.313 4.863 4.550 -0.000 0.000 0.330 172 Y C 0.352 176.063 175.900 -0.316 0.000 1.143 172 Y CA 0.408 58.083 58.100 -0.708 0.000 1.318 172 Y CB 0.520 38.511 38.460 -0.782 0.000 1.234 172 Y HN 0.238 nan 8.280 nan 0.000 0.522 173 R N 5.144 125.142 120.500 -0.838 0.000 2.680 173 R HA 0.280 4.620 4.340 -0.000 0.000 0.269 173 R C -1.025 174.933 176.300 -0.570 0.000 1.026 173 R CA -0.892 54.924 56.100 -0.473 0.000 0.889 173 R CB 2.340 32.515 30.300 -0.207 0.000 1.241 173 R HN 0.894 nan 8.270 nan 0.000 0.463 174 E N -0.222 119.795 120.200 -0.305 0.000 2.538 174 E HA 0.378 4.728 4.350 -0.000 0.000 0.232 174 E C -0.426 176.114 176.600 -0.099 0.000 0.830 174 E CA -0.864 55.415 56.400 -0.202 0.000 0.916 174 E CB 0.945 30.583 29.700 -0.103 0.000 1.567 174 E HN 0.616 nan 8.360 nan 0.000 0.389 175 N N -0.259 118.410 118.700 -0.051 0.000 2.815 175 N HA -0.149 4.591 4.740 -0.000 0.000 0.247 175 N C -0.519 174.976 175.510 -0.025 0.000 1.030 175 N CA 0.903 53.938 53.050 -0.026 0.000 0.881 175 N CB -0.670 37.804 38.487 -0.023 0.000 1.134 175 N HN 0.315 nan 8.380 nan 0.000 0.582 176 K N 1.179 121.558 120.400 -0.035 0.000 2.233 176 K HA 0.223 4.543 4.320 -0.000 0.000 0.239 176 K C 0.375 176.972 176.600 -0.004 0.000 1.064 176 K CA 0.102 56.374 56.287 -0.025 0.000 0.884 176 K CB 0.255 32.736 32.500 -0.031 0.000 1.166 176 K HN 0.186 nan 8.250 nan 0.000 0.512 177 N N 0.399 119.100 118.700 0.002 0.000 2.319 177 N HA 0.202 4.942 4.740 -0.000 0.000 0.305 177 N C -0.681 174.844 175.510 0.026 0.000 1.103 177 N CA -0.659 52.402 53.050 0.019 0.000 0.815 177 N CB 1.802 40.300 38.487 0.017 0.000 1.288 177 N HN 0.257 nan 8.380 nan 0.000 0.493 178 L N 2.094 123.347 121.223 0.050 0.000 2.704 178 L HA -0.001 4.339 4.340 -0.000 0.000 0.279 178 L C 0.382 177.289 176.870 0.062 0.000 1.147 178 L CA 0.610 55.472 54.840 0.037 0.000 0.994 178 L CB -0.085 42.034 42.059 0.100 0.000 1.332 178 L HN 0.433 nan 8.230 nan 0.000 0.471 179 T N 4.450 119.023 114.554 0.033 0.000 3.005 179 T HA 0.655 5.005 4.350 -0.000 0.000 0.323 179 T C 0.121 174.853 174.700 0.054 0.000 1.131 179 T CA 0.401 62.527 62.100 0.044 0.000 0.977 179 T CB -0.166 68.717 68.868 0.026 0.000 1.055 179 T HN 0.988 nan 8.240 nan 0.000 0.562 180 G N 2.772 111.619 108.800 0.079 0.000 2.340 180 G HA2 0.128 4.088 3.960 -0.000 0.000 0.282 180 G HA3 0.128 4.088 3.960 -0.000 0.000 0.282 180 G C -0.695 174.269 174.900 0.106 0.000 1.312 180 G CA -0.738 44.415 45.100 0.089 0.000 0.942 180 G HN 0.519 nan 8.290 nan 0.000 0.495 181 T N 1.365 115.989 114.554 0.116 0.000 2.851 181 T HA 0.497 4.847 4.350 -0.000 0.000 0.298 181 T C 1.697 176.407 174.700 0.018 0.000 0.977 181 T CA 0.863 63.037 62.100 0.124 0.000 1.126 181 T CB 1.416 70.413 68.868 0.214 0.000 0.916 181 T HN 1.464 nan 8.240 nan 0.000 0.529 182 A N 3.788 126.526 122.820 -0.137 0.000 1.930 182 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 182 A C 2.319 179.803 177.584 -0.166 0.000 1.175 182 A CA 1.173 52.980 52.037 -0.382 0.000 0.627 182 A CB -0.449 17.872 19.000 -1.132 0.000 0.815 182 A HN 0.824 nan 8.150 nan 0.000 0.443 183 R N -1.599 118.823 120.500 -0.130 0.000 2.105 183 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 183 R C 0.875 177.027 176.300 -0.247 0.000 1.135 183 R CA 2.007 57.998 56.100 -0.181 0.000 0.967 183 R CB -0.243 29.766 30.300 -0.486 0.000 0.861 183 R HN 0.670 nan 8.270 nan 0.000 0.442 184 Y N -0.981 119.371 120.300 0.087 0.000 2.481 184 Y HA 0.408 4.958 4.550 -0.000 0.000 0.247 184 Y C 0.509 176.499 175.900 0.151 0.000 1.151 184 Y CA -0.267 57.922 58.100 0.148 0.000 1.238 184 Y CB 0.398 38.929 38.460 0.119 0.000 1.179 184 Y HN 0.023 nan 8.280 nan 0.000 0.524 185 A N 1.354 124.241 122.820 0.112 0.000 2.511 185 A HA 0.321 4.641 4.320 -0.000 0.000 0.242 185 A C 0.861 178.478 177.584 0.055 0.000 1.069 185 A CA 0.039 52.063 52.037 -0.022 0.000 0.763 185 A CB -0.083 18.681 19.000 -0.392 0.000 1.001 185 A HN 0.404 nan 8.150 nan 0.000 0.498 186 S N 2.088 117.865 115.700 0.128 0.000 2.587 186 S HA 0.237 4.707 4.470 -0.000 0.000 0.260 186 S C 1.124 175.831 174.600 0.178 0.000 1.353 186 S CA 0.094 58.435 58.200 0.236 0.000 0.995 186 S CB 0.143 63.445 63.200 0.170 0.000 0.912 186 S HN 0.510 nan 8.310 nan 0.000 0.568 187 I N 1.197 121.892 120.570 0.208 0.000 2.252 187 I HA -0.171 3.999 4.170 -0.000 0.000 0.245 187 I C 2.360 178.561 176.117 0.140 0.000 1.102 187 I CA 0.953 62.362 61.300 0.182 0.000 1.385 187 I CB -0.626 37.432 38.000 0.095 0.000 1.064 187 I HN 0.676 nan 8.210 nan 0.000 0.414 188 N N 0.492 119.259 118.700 0.113 0.000 2.192 188 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 188 N C 1.777 177.329 175.510 0.070 0.000 1.013 188 N CA 1.903 55.014 53.050 0.102 0.000 0.863 188 N CB -0.369 38.193 38.487 0.125 0.000 0.990 188 N HN 0.387 nan 8.380 nan 0.000 0.430 189 T N 0.657 115.226 114.554 0.025 0.000 2.737 189 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 189 T C 1.514 176.169 174.700 -0.076 0.000 1.038 189 T CA 0.864 62.931 62.100 -0.055 0.000 1.144 189 T CB -0.293 68.487 68.868 -0.146 0.000 0.866 189 T HN 0.368 nan 8.240 nan 0.000 0.434 190 H N 0.808 119.874 119.070 -0.007 0.000 2.518 190 H HA 0.109 4.665 4.556 -0.000 0.000 0.289 190 H C 1.615 176.943 175.328 -0.000 0.000 1.051 190 H CA 0.728 56.762 56.048 -0.023 0.000 1.280 190 H CB -0.143 29.571 29.762 -0.079 0.000 1.380 190 H HN 0.323 nan 8.280 nan 0.000 0.566 191 L N -0.357 120.931 121.223 0.109 0.000 2.653 191 L HA 0.178 4.518 4.340 -0.000 0.000 0.231 191 L C 1.273 178.172 176.870 0.047 0.000 1.153 191 L CA 0.287 55.172 54.840 0.075 0.000 0.933 191 L CB 0.086 42.190 42.059 0.074 0.000 1.175 191 L HN 0.237 nan 8.230 nan 0.000 0.473 192 G N 1.516 110.337 108.800 0.034 0.000 2.225 192 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 192 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 192 G C 0.167 175.053 174.900 -0.024 0.000 1.024 192 G CA 0.116 45.221 45.100 0.008 0.000 0.784 192 G HN 0.371 nan 8.290 nan 0.000 0.507 193 I N 0.069 120.630 120.570 -0.014 0.000 2.385 193 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 193 I C 0.847 176.944 176.117 -0.033 0.000 0.988 193 I CA -0.980 60.278 61.300 -0.070 0.000 1.265 193 I CB 1.314 39.327 38.000 0.023 0.000 1.388 193 I HN 0.207 nan 8.210 nan 0.000 0.480 194 E N 5.500 125.637 120.200 -0.105 0.000 2.568 194 E HA -0.077 4.273 4.350 -0.000 0.000 0.262 194 E C -0.678 176.070 176.600 0.246 0.000 0.961 194 E CA 0.520 56.958 56.400 0.063 0.000 0.945 194 E CB 0.501 30.239 29.700 0.063 0.000 0.924 194 E HN 0.375 nan 8.360 nan 0.000 0.467 195 Q N 2.081 121.966 119.800 0.141 0.000 2.299 195 Q HA 0.409 4.749 4.340 -0.000 0.000 0.246 195 Q C -0.448 175.528 176.000 -0.039 0.000 0.935 195 Q CA -0.245 55.604 55.803 0.076 0.000 0.887 195 Q CB 1.471 30.237 28.738 0.048 0.000 1.223 195 Q HN 0.740 nan 8.270 nan 0.000 0.439 196 S N 0.415 116.026 115.700 -0.149 0.000 2.840 196 S HA 0.393 4.863 4.470 -0.000 0.000 0.307 196 S C 0.388 174.823 174.600 -0.275 0.000 1.180 196 S CA -0.971 57.032 58.200 -0.328 0.000 0.846 196 S CB 1.099 63.916 63.200 -0.639 0.000 1.233 196 S HN 0.666 nan 8.310 nan 0.000 0.548 197 R N 0.916 121.164 120.500 -0.420 0.000 2.127 197 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 197 R C 2.525 178.818 176.300 -0.012 0.000 1.134 197 R CA 1.879 57.770 56.100 -0.348 0.000 0.975 197 R CB -0.548 29.494 30.300 -0.430 0.000 0.865 197 R HN 0.741 nan 8.270 nan 0.000 0.447 198 R N 0.814 121.275 120.500 -0.065 0.000 2.091 198 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 198 R C 1.215 177.546 176.300 0.052 0.000 1.136 198 R CA 1.811 57.905 56.100 -0.011 0.000 0.959 198 R CB -0.595 29.676 30.300 -0.048 0.000 0.856 198 R HN 0.206 nan 8.270 nan 0.000 0.437 199 D N 1.193 121.622 120.400 0.048 0.000 2.123 199 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 199 D C 1.339 177.726 176.300 0.145 0.000 0.992 199 D CA 1.437 55.493 54.000 0.092 0.000 0.833 199 D CB -0.239 40.604 40.800 0.070 0.000 0.954 199 D HN 0.300 nan 8.370 nan 0.000 0.455 200 D N 0.588 121.097 120.400 0.181 0.000 2.117 200 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 200 D C 2.431 178.875 176.300 0.240 0.000 0.987 200 D CA 0.425 54.573 54.000 0.246 0.000 0.829 200 D CB -0.252 40.779 40.800 0.385 0.000 0.961 200 D HN 0.231 nan 8.370 nan 0.000 0.460 201 L N 0.674 122.044 121.223 0.245 0.000 2.093 201 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 201 L C 2.451 179.481 176.870 0.267 0.000 1.085 201 L CA 0.925 55.921 54.840 0.259 0.000 0.755 201 L CB -0.308 41.855 42.059 0.173 0.000 0.904 201 L HN 0.005 nan 8.230 nan 0.000 0.435 202 E N 0.100 120.395 120.200 0.159 0.000 2.051 202 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 202 E C 2.218 178.805 176.600 -0.021 0.000 0.991 202 E CA 1.566 58.007 56.400 0.067 0.000 0.799 202 E CB 0.116 29.855 29.700 0.064 0.000 0.748 202 E HN 0.398 nan 8.360 nan 0.000 0.449 203 S N 0.836 116.631 115.700 0.158 0.000 2.382 203 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 203 S C 1.797 176.508 174.600 0.185 0.000 1.027 203 S CA 0.825 59.193 58.200 0.281 0.000 0.991 203 S CB -0.256 63.103 63.200 0.265 0.000 0.823 203 S HN 0.262 nan 8.310 nan 0.000 0.469 204 L N 2.362 123.669 121.223 0.141 0.000 2.141 204 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 204 L C 2.144 178.997 176.870 -0.028 0.000 1.094 204 L CA 1.681 56.557 54.840 0.059 0.000 0.763 204 L CB -1.371 40.771 42.059 0.137 0.000 0.908 204 L HN 0.277 nan 8.230 nan 0.000 0.437 205 G N -1.290 107.526 108.800 0.026 0.000 2.421 205 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 205 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 205 G C 1.317 176.178 174.900 -0.064 0.000 1.171 205 G CA 1.067 46.111 45.100 -0.094 0.000 0.775 205 G HN 0.465 nan 8.290 nan 0.000 0.543 206 Y N 0.620 121.045 120.300 0.209 0.000 2.293 206 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 206 Y C 2.982 178.985 175.900 0.171 0.000 1.137 206 Y CA 0.258 58.520 58.100 0.269 0.000 1.202 206 Y CB -0.804 37.904 38.460 0.412 0.000 0.990 206 Y HN 0.047 nan 8.280 nan 0.000 0.537 207 V N -0.084 119.903 119.914 0.122 0.000 2.427 207 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 207 V C 2.284 178.112 176.094 -0.444 0.000 1.051 207 V CA 1.493 63.611 62.300 -0.303 0.000 1.048 207 V CB -0.761 30.767 31.823 -0.492 0.000 0.666 207 V HN 0.363 nan 8.190 nan 0.000 0.456 208 L N -1.369 119.733 121.223 -0.201 0.000 2.027 208 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 208 L C 2.655 179.440 176.870 -0.142 0.000 1.074 208 L CA 1.223 56.006 54.840 -0.094 0.000 0.745 208 L CB -0.563 41.461 42.059 -0.058 0.000 0.898 208 L HN 0.269 nan 8.230 nan 0.000 0.433 209 M N -0.739 118.795 119.600 -0.109 0.000 2.080 209 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 209 M C 2.386 178.596 176.300 -0.151 0.000 1.068 209 M CA 1.756 56.944 55.300 -0.186 0.000 1.109 209 M CB -1.249 31.357 32.600 0.010 0.000 1.342 209 M HN 0.212 nan 8.290 nan 0.000 0.405 210 Y N 0.399 120.595 120.300 -0.174 0.000 2.193 210 Y HA -0.299 4.251 4.550 -0.000 0.000 0.285 210 Y C 1.957 177.735 175.900 -0.205 0.000 1.166 210 Y CA 1.733 59.727 58.100 -0.176 0.000 1.181 210 Y CB -0.432 37.949 38.460 -0.131 0.000 0.976 210 Y HN 0.047 nan 8.280 nan 0.000 0.520 211 F N 0.715 120.524 119.950 -0.234 0.000 2.186 211 F HA -0.196 4.331 4.527 0.000 0.000 0.299 211 F C 2.230 177.840 175.800 -0.317 0.000 1.090 211 F CA 1.187 58.897 58.000 -0.483 0.000 1.307 211 F CB -1.090 37.794 39.000 -0.193 0.000 1.019 211 F HN 0.168 nan 8.300 nan 0.000 0.489 212 N N 0.504 119.093 118.700 -0.184 0.000 2.051 212 N HA -0.116 4.624 4.740 -0.000 0.000 0.192 212 N C 2.107 177.439 175.510 -0.295 0.000 1.049 212 N CA 1.309 54.125 53.050 -0.390 0.000 0.845 212 N CB -0.853 37.023 38.487 -1.019 0.000 1.031 212 N HN 0.221 nan 8.380 nan 0.000 0.425 213 L N -0.362 120.659 121.223 -0.337 0.000 2.093 213 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 L C 1.665 178.487 176.870 -0.081 0.000 1.085 213 L CA 1.229 55.981 54.840 -0.147 0.000 0.755 213 L CB -0.530 41.441 42.059 -0.147 0.000 0.904 213 L HN 0.394 nan 8.230 nan 0.000 0.435 214 G N -0.564 108.164 108.800 -0.120 0.000 2.176 214 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 214 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 214 G C 0.267 175.032 174.900 -0.224 0.000 0.986 214 G CA 0.187 45.245 45.100 -0.071 0.000 0.643 214 G HN 0.640 nan 8.290 nan 0.000 0.522 215 S N -1.784 113.773 115.700 -0.239 0.000 2.660 215 S HA 0.755 5.225 4.470 -0.000 0.000 0.264 215 S C -1.225 173.260 174.600 -0.192 0.000 1.131 215 S CA -0.582 57.525 58.200 -0.154 0.000 0.846 215 S CB 1.775 64.899 63.200 -0.127 0.000 1.151 215 S HN 1.043 nan 8.310 nan 0.000 0.486 216 L N 0.385 121.407 121.223 -0.335 0.000 2.376 216 L HA 0.529 4.869 4.340 -0.000 0.000 0.258 216 L C -2.091 174.311 176.870 -0.780 0.000 1.013 216 L CA -2.445 51.960 54.840 -0.725 0.000 0.822 216 L CB 2.409 43.734 42.059 -1.222 0.000 1.388 216 L HN 0.447 nan 8.230 nan 0.000 0.413 217 P HA -0.175 nan 4.420 nan 0.000 0.215 217 P C 0.863 178.032 177.300 -0.218 0.000 1.157 217 P CA 1.673 64.562 63.100 -0.352 0.000 0.874 217 P CB 0.009 31.666 31.700 -0.072 0.000 0.790 218 W N -0.642 120.603 121.300 -0.093 0.000 3.077 218 W HA 0.190 4.850 4.660 0.000 0.000 0.245 218 W C 0.558 177.017 176.519 -0.100 0.000 1.316 218 W CA -0.375 56.902 57.345 -0.113 0.000 1.537 218 W CB -1.308 28.045 29.460 -0.179 0.000 1.131 218 W HN -0.036 nan 8.180 nan 0.000 0.695 219 Q N 1.700 121.292 119.800 -0.346 0.000 2.349 219 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 219 Q C 0.586 176.523 176.000 -0.105 0.000 0.980 219 Q CA 0.404 56.075 55.803 -0.219 0.000 0.924 219 Q CB 0.598 29.153 28.738 -0.305 0.000 1.209 219 Q HN 0.433 nan 8.270 nan 0.000 0.445 220 G N 4.055 112.833 108.800 -0.037 0.000 2.580 220 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.204 220 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.204 220 G C -0.700 174.200 174.900 0.001 0.000 1.107 220 G CA -0.337 44.753 45.100 -0.016 0.000 0.881 220 G HN 0.533 nan 8.290 nan 0.000 0.497 230 Y N 2.411 122.735 120.300 0.040 0.000 2.062 230 Y HA -0.280 4.270 4.550 -0.000 0.000 0.273 230 Y C 2.250 178.160 175.900 0.016 0.000 1.206 230 Y CA 2.360 60.491 58.100 0.052 0.000 1.125 230 Y CB -0.779 37.724 38.460 0.072 0.000 0.951 230 Y HN 0.434 nan 8.280 nan 0.000 0.501 231 E N -0.119 120.184 120.200 0.171 0.000 2.153 231 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 231 E C 2.199 178.805 176.600 0.008 0.000 0.988 231 E CA 0.868 57.307 56.400 0.065 0.000 0.811 231 E CB -0.012 29.726 29.700 0.062 0.000 0.746 231 E HN 0.143 nan 8.360 nan 0.000 0.466 232 R N -0.033 120.488 120.500 0.035 0.000 2.075 232 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 232 R C 2.480 178.775 176.300 -0.008 0.000 1.126 232 R CA 1.155 57.268 56.100 0.022 0.000 0.963 232 R CB -0.810 29.520 30.300 0.049 0.000 0.858 232 R HN 0.346 nan 8.270 nan 0.000 0.435 233 I N 0.687 121.243 120.570 -0.023 0.000 2.163 233 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 233 I C 2.244 178.160 176.117 -0.335 0.000 1.085 233 I CA 1.397 62.647 61.300 -0.084 0.000 1.347 233 I CB -0.419 37.510 38.000 -0.119 0.000 1.044 233 I HN 0.040 nan 8.210 nan 0.000 0.408 234 S N 0.369 115.812 115.700 -0.429 0.000 2.359 234 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 234 S C 1.852 176.262 174.600 -0.316 0.000 1.035 234 S CA 1.484 59.343 58.200 -0.569 0.000 1.018 234 S CB -0.393 62.594 63.200 -0.355 0.000 0.876 234 S HN 0.467 nan 8.310 nan 0.000 0.448 235 E N 1.066 121.169 120.200 -0.162 0.000 2.033 235 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 235 E C 2.260 178.821 176.600 -0.064 0.000 1.011 235 E CA 0.965 57.315 56.400 -0.083 0.000 0.815 235 E CB -0.134 29.548 29.700 -0.031 0.000 0.755 235 E HN 0.239 nan 8.360 nan 0.000 0.451 236 K N 1.094 121.479 120.400 -0.025 0.000 1.978 236 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 236 K C 2.146 178.762 176.600 0.027 0.000 1.049 236 K CA 1.242 57.573 56.287 0.074 0.000 0.939 236 K CB -0.481 32.155 32.500 0.227 0.000 0.721 236 K HN -0.014 nan 8.250 nan 0.000 0.441 237 K N 0.112 120.383 120.400 -0.214 0.000 2.077 237 K HA -0.182 4.138 4.320 -0.000 0.000 0.213 237 K C 2.208 178.642 176.600 -0.277 0.000 1.051 237 K CA 1.815 57.737 56.287 -0.608 0.000 0.929 237 K CB -0.047 31.746 32.500 -1.178 0.000 0.715 237 K HN 0.042 nan 8.250 nan 0.000 0.451 238 M N 0.163 119.636 119.600 -0.211 0.000 2.254 238 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 238 M C 1.645 177.928 176.300 -0.028 0.000 1.066 238 M CA 1.418 56.658 55.300 -0.100 0.000 1.123 238 M CB -0.141 32.402 32.600 -0.094 0.000 1.388 238 M HN 0.030 nan 8.290 nan 0.000 0.425 239 S N -0.293 115.399 115.700 -0.012 0.000 2.605 239 S HA 0.065 4.535 4.470 -0.000 0.000 0.217 239 S C 0.427 175.063 174.600 0.060 0.000 0.958 239 S CA 0.034 58.249 58.200 0.024 0.000 0.919 239 S CB -0.023 63.191 63.200 0.022 0.000 0.780 239 S HN 0.314 nan 8.310 nan 0.000 0.507 240 T N 4.593 119.198 114.554 0.086 0.000 2.821 240 T HA 0.370 4.720 4.350 -0.000 0.000 0.307 240 T C -2.722 172.067 174.700 0.147 0.000 1.034 240 T CA -1.451 60.736 62.100 0.144 0.000 0.953 240 T CB 1.276 70.296 68.868 0.254 0.000 0.968 240 T HN -0.026 nan 8.240 nan 0.000 0.462 241 P HA 0.250 nan 4.420 nan 0.000 0.268 241 P C 0.933 178.332 177.300 0.164 0.000 1.205 241 P CA -0.353 62.822 63.100 0.125 0.000 0.771 241 P CB 0.617 32.378 31.700 0.101 0.000 0.858 242 I N 1.062 121.734 120.570 0.169 0.000 2.335 242 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 242 I C 1.835 178.067 176.117 0.190 0.000 1.129 242 I CA 1.513 62.935 61.300 0.203 0.000 1.402 242 I CB -0.265 37.850 38.000 0.192 0.000 1.069 242 I HN 0.410 nan 8.210 nan 0.000 0.424 243 E N 0.451 120.743 120.200 0.153 0.000 2.072 243 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 243 E C 2.251 178.935 176.600 0.140 0.000 0.985 243 E CA 1.018 57.501 56.400 0.139 0.000 0.801 243 E CB -0.239 29.525 29.700 0.106 0.000 0.750 243 E HN 0.239 nan 8.360 nan 0.000 0.452 244 V N 0.884 120.878 119.914 0.133 0.000 2.307 244 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 244 V C 2.391 178.578 176.094 0.154 0.000 1.045 244 V CA 1.427 63.802 62.300 0.124 0.000 1.024 244 V CB -0.513 31.376 31.823 0.110 0.000 0.651 244 V HN 0.291 nan 8.190 nan 0.000 0.449 245 L N 0.003 121.339 121.223 0.188 0.000 1.990 245 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 245 L C 2.023 179.026 176.870 0.222 0.000 1.072 245 L CA 2.312 57.281 54.840 0.214 0.000 0.755 245 L CB -0.253 41.982 42.059 0.292 0.000 0.889 245 L HN 0.469 nan 8.230 nan 0.000 0.432 246 C N -0.624 118.826 119.300 0.250 0.000 2.673 246 C HA 0.098 4.558 4.460 -0.000 0.000 0.274 246 C C 1.140 176.344 174.990 0.356 0.000 1.276 246 C CA -0.775 58.438 59.018 0.325 0.000 1.701 246 C CB -1.449 26.484 27.740 0.322 0.000 1.836 246 C HN 0.226 nan 8.230 nan 0.000 0.596 247 K N 1.580 122.120 120.400 0.233 0.000 2.395 247 K HA 0.316 4.636 4.320 -0.000 0.000 0.283 247 K C 1.164 177.753 176.600 -0.017 0.000 1.068 247 K CA 1.123 57.481 56.287 0.118 0.000 1.039 247 K CB -0.262 32.287 32.500 0.083 0.000 0.924 247 K HN 0.598 nan 8.250 nan 0.000 0.468 248 G N 3.316 112.040 108.800 -0.127 0.000 2.192 248 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 248 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 248 G C -0.891 173.604 174.900 -0.676 0.000 0.999 248 G CA -0.366 44.484 45.100 -0.418 0.000 0.659 248 G HN 0.565 nan 8.290 nan 0.000 0.503 249 Y N -0.104 120.257 120.300 0.102 0.000 2.570 249 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 249 Y C -2.134 173.919 175.900 0.255 0.000 1.014 249 Y CA -2.719 55.475 58.100 0.157 0.000 1.063 249 Y CB 0.972 39.480 38.460 0.079 0.000 1.272 249 Y HN -0.095 nan 8.280 nan 0.000 0.477 250 P HA -0.071 nan 4.420 nan 0.000 0.259 250 P C 0.665 178.169 177.300 0.341 0.000 1.163 250 P CA 0.646 63.948 63.100 0.337 0.000 0.760 250 P CB 0.619 32.519 31.700 0.333 0.000 0.762 251 S N 1.845 117.659 115.700 0.190 0.000 2.462 251 S HA -0.249 4.221 4.470 -0.000 0.000 0.243 251 S C 1.492 176.149 174.600 0.095 0.000 1.003 251 S CA 1.312 59.606 58.200 0.156 0.000 0.970 251 S CB -0.633 62.623 63.200 0.094 0.000 0.762 251 S HN 0.406 nan 8.310 nan 0.000 0.510 252 E N 1.056 121.236 120.200 -0.034 0.000 2.097 252 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 252 E C 1.429 177.894 176.600 -0.224 0.000 1.000 252 E CA 1.673 57.905 56.400 -0.280 0.000 0.804 252 E CB -0.541 28.825 29.700 -0.557 0.000 0.740 252 E HN 0.721 nan 8.360 nan 0.000 0.454 253 F N 0.241 120.289 119.950 0.163 0.000 2.171 253 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 253 F C 2.281 178.210 175.800 0.215 0.000 1.090 253 F CA 1.070 59.209 58.000 0.232 0.000 1.293 253 F CB -0.743 38.388 39.000 0.220 0.000 1.013 253 F HN 0.051 nan 8.300 nan 0.000 0.486 254 A N -0.330 122.692 122.820 0.338 0.000 1.898 254 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 254 A C 2.241 179.950 177.584 0.210 0.000 1.181 254 A CA 2.081 54.274 52.037 0.259 0.000 0.620 254 A CB -1.313 17.815 19.000 0.214 0.000 0.819 254 A HN 0.333 nan 8.150 nan 0.000 0.442 255 T N -1.206 113.436 114.554 0.146 0.000 2.720 255 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 255 T C 1.777 176.570 174.700 0.154 0.000 1.037 255 T CA 1.836 64.001 62.100 0.110 0.000 1.144 255 T CB -0.495 68.370 68.868 -0.004 0.000 0.864 255 T HN 0.563 nan 8.240 nan 0.000 0.444 256 Y N 1.642 121.938 120.300 -0.008 0.000 2.097 256 Y HA -0.107 4.443 4.550 -0.000 0.000 0.282 256 Y C 2.096 178.091 175.900 0.158 0.000 1.152 256 Y CA 1.205 59.325 58.100 0.033 0.000 1.136 256 Y CB -0.595 37.906 38.460 0.069 0.000 0.975 256 Y HN 0.110 nan 8.280 nan 0.000 0.498 257 L N 0.222 121.713 121.223 0.447 0.000 2.083 257 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 257 L C 2.301 179.271 176.870 0.167 0.000 1.083 257 L CA 1.668 56.679 54.840 0.285 0.000 0.752 257 L CB -0.651 41.554 42.059 0.243 0.000 0.899 257 L HN 0.371 nan 8.230 nan 0.000 0.433 258 N N -0.542 118.264 118.700 0.177 0.000 2.120 258 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 258 N C 1.886 177.457 175.510 0.102 0.000 1.024 258 N CA 1.270 54.397 53.050 0.129 0.000 0.852 258 N CB -0.084 38.485 38.487 0.136 0.000 1.003 258 N HN 0.182 nan 8.380 nan 0.000 0.424 259 F N 1.893 121.845 119.950 0.003 0.000 2.102 259 F HA -0.200 4.327 4.527 0.000 0.000 0.298 259 F C 2.481 178.233 175.800 -0.081 0.000 1.105 259 F CA 1.194 59.176 58.000 -0.030 0.000 1.239 259 F CB -0.467 38.530 39.000 -0.006 0.000 0.991 259 F HN 0.058 nan 8.300 nan 0.000 0.474 260 C N 1.136 120.460 119.300 0.041 0.000 2.413 260 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 260 C C 2.684 177.622 174.990 -0.086 0.000 1.236 260 C CA 1.205 60.192 59.018 -0.052 0.000 1.735 260 C CB -1.397 26.329 27.740 -0.025 0.000 2.031 260 C HN 0.422 nan 8.230 nan 0.000 0.474 261 R N 1.435 121.917 120.500 -0.030 0.000 2.285 261 R HA -0.079 4.261 4.340 -0.000 0.000 0.213 261 R C 2.103 178.366 176.300 -0.061 0.000 1.068 261 R CA 1.509 57.602 56.100 -0.012 0.000 1.004 261 R CB -0.371 29.953 30.300 0.038 0.000 0.873 261 R HN 0.746 nan 8.270 nan 0.000 0.467 262 S N -0.089 115.526 115.700 -0.143 0.000 2.503 262 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 262 S C 0.973 175.422 174.600 -0.251 0.000 0.999 262 S CA -0.326 57.765 58.200 -0.181 0.000 0.914 262 S CB 0.008 63.088 63.200 -0.200 0.000 0.782 262 S HN 0.050 nan 8.310 nan 0.000 0.520 263 L N 1.914 122.943 121.223 -0.324 0.000 2.482 263 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 263 L C 0.919 177.697 176.870 -0.153 0.000 1.228 263 L CA -0.154 54.503 54.840 -0.304 0.000 0.827 263 L CB 0.293 42.176 42.059 -0.293 0.000 1.099 263 L HN 0.186 nan 8.230 nan 0.000 0.494 264 R N 0.178 120.603 120.500 -0.126 0.000 2.674 264 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 264 R C 0.645 176.940 176.300 -0.007 0.000 1.016 264 R CA -0.742 55.329 56.100 -0.047 0.000 1.062 264 R CB 0.732 30.998 30.300 -0.057 0.000 1.142 264 R HN 0.417 nan 8.270 nan 0.000 0.517 265 F N 2.125 122.031 119.950 -0.074 0.000 2.039 265 F HA -0.337 4.190 4.527 -0.000 0.000 0.296 265 F C 1.465 177.138 175.800 -0.211 0.000 1.119 265 F CA 2.656 60.630 58.000 -0.043 0.000 1.211 265 F CB -0.105 38.939 39.000 0.074 0.000 0.956 265 F HN 0.716 nan 8.300 nan 0.000 0.496 266 D N -1.470 118.774 120.400 -0.261 0.000 2.328 266 D HA 0.020 4.660 4.640 -0.000 0.000 0.226 266 D C -0.085 176.022 176.300 -0.321 0.000 1.066 266 D CA -0.022 53.567 54.000 -0.684 0.000 0.861 266 D CB -0.835 39.675 40.800 -0.485 0.000 0.912 266 D HN 0.113 nan 8.370 nan 0.000 0.521 267 D N 1.384 121.662 120.400 -0.203 0.000 2.458 267 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 267 D C 0.124 176.364 176.300 -0.099 0.000 1.146 267 D CA 0.174 54.097 54.000 -0.129 0.000 0.877 267 D CB 0.792 41.507 40.800 -0.141 0.000 1.176 267 D HN -0.040 nan 8.370 nan 0.000 0.461 268 K N 4.298 124.674 120.400 -0.039 0.000 2.273 268 K HA 0.258 4.578 4.320 -0.000 0.000 0.287 268 K C -2.543 174.034 176.600 -0.039 0.000 1.089 268 K CA -1.587 54.709 56.287 0.015 0.000 0.909 268 K CB 0.537 33.079 32.500 0.070 0.000 1.123 268 K HN 0.180 nan 8.250 nan 0.000 0.473 269 P HA 0.032 nan 4.420 nan 0.000 0.269 269 P C -0.661 176.418 177.300 -0.368 0.000 1.215 269 P CA -0.173 62.778 63.100 -0.247 0.000 0.780 269 P CB 0.509 31.931 31.700 -0.463 0.000 0.898 270 D N 1.433 121.762 120.400 -0.118 0.000 2.500 270 D HA 0.062 4.702 4.640 -0.000 0.000 0.219 270 D C 0.467 176.667 176.300 -0.168 0.000 1.137 270 D CA -0.171 53.774 54.000 -0.092 0.000 0.946 270 D CB -0.026 40.770 40.800 -0.007 0.000 1.022 270 D HN 0.265 nan 8.370 nan 0.000 0.518 271 Y N 1.175 121.509 120.300 0.057 0.000 2.165 271 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 271 Y C 2.724 178.632 175.900 0.014 0.000 1.155 271 Y CA 0.703 58.824 58.100 0.035 0.000 1.164 271 Y CB -0.478 38.014 38.460 0.053 0.000 0.978 271 Y HN 0.273 nan 8.280 nan 0.000 0.513 272 S N -0.577 115.236 115.700 0.188 0.000 2.359 272 S HA -0.297 4.173 4.470 -0.000 0.000 0.223 272 S C 1.842 176.474 174.600 0.053 0.000 1.039 272 S CA 1.772 60.038 58.200 0.110 0.000 1.042 272 S CB -0.775 62.485 63.200 0.101 0.000 0.915 272 S HN 0.574 nan 8.310 nan 0.000 0.439 273 Y N 2.298 122.529 120.300 -0.115 0.000 2.053 273 Y HA -0.171 4.379 4.550 -0.000 0.000 0.277 273 Y C 1.905 177.661 175.900 -0.241 0.000 1.159 273 Y CA 1.571 59.546 58.100 -0.207 0.000 1.125 273 Y CB -0.780 37.476 38.460 -0.341 0.000 0.969 273 Y HN 0.185 nan 8.280 nan 0.000 0.492 274 L N 0.024 120.961 121.223 -0.477 0.000 2.127 274 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 274 L C 2.601 179.374 176.870 -0.160 0.000 1.089 274 L CA 1.482 56.047 54.840 -0.459 0.000 0.757 274 L CB -0.568 41.338 42.059 -0.256 0.000 0.899 274 L HN 0.214 nan 8.230 nan 0.000 0.434 275 R N -0.763 119.718 120.500 -0.031 0.000 2.119 275 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 275 R C 2.294 178.593 176.300 -0.002 0.000 1.088 275 R CA 0.529 56.679 56.100 0.085 0.000 0.984 275 R CB -0.206 30.149 30.300 0.091 0.000 0.884 275 R HN 0.336 nan 8.270 nan 0.000 0.447 276 Q N 1.189 120.928 119.800 -0.102 0.000 2.061 276 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 276 Q C 2.296 178.192 176.000 -0.174 0.000 0.984 276 Q CA 1.337 57.078 55.803 -0.102 0.000 0.846 276 Q CB -0.403 28.283 28.738 -0.086 0.000 0.902 276 Q HN 0.346 nan 8.270 nan 0.000 0.421 277 L N -0.580 120.405 121.223 -0.397 0.000 1.963 277 L HA -0.252 4.088 4.340 -0.000 0.000 0.220 277 L C 2.307 178.946 176.870 -0.386 0.000 1.076 277 L CA 1.680 56.211 54.840 -0.516 0.000 0.772 277 L CB -0.734 40.793 42.059 -0.886 0.000 0.892 277 L HN 0.175 nan 8.230 nan 0.000 0.435 278 F N -0.338 119.537 119.950 -0.125 0.000 2.293 278 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 278 F C 2.662 178.492 175.800 0.049 0.000 1.086 278 F CA 0.978 58.939 58.000 -0.065 0.000 1.375 278 F CB -0.565 38.392 39.000 -0.071 0.000 1.045 278 F HN -0.046 nan 8.300 nan 0.000 0.516 279 R N 0.082 120.687 120.500 0.174 0.000 2.119 279 R HA -0.068 4.272 4.340 -0.000 0.000 0.222 279 R C 1.810 178.237 176.300 0.213 0.000 1.088 279 R CA 1.252 57.464 56.100 0.186 0.000 0.984 279 R CB -0.493 29.869 30.300 0.102 0.000 0.884 279 R HN 0.408 nan 8.270 nan 0.000 0.447 280 N N 0.567 119.335 118.700 0.113 0.000 2.106 280 N HA -0.166 4.574 4.740 -0.000 0.000 0.188 280 N C 1.678 177.260 175.510 0.120 0.000 1.029 280 N CA 0.710 53.825 53.050 0.108 0.000 0.848 280 N CB -0.060 38.435 38.487 0.014 0.000 1.007 280 N HN 0.023 nan 8.380 nan 0.000 0.423 281 L N 0.504 121.780 121.223 0.089 0.000 2.083 281 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 281 L C 1.822 178.767 176.870 0.125 0.000 1.083 281 L CA 1.426 56.313 54.840 0.078 0.000 0.752 281 L CB -0.785 41.325 42.059 0.086 0.000 0.899 281 L HN 0.106 nan 8.230 nan 0.000 0.433 282 F N -0.467 119.559 119.950 0.127 0.000 2.134 282 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 282 F C 2.627 178.457 175.800 0.050 0.000 1.097 282 F CA 2.060 60.176 58.000 0.193 0.000 1.264 282 F CB -0.327 38.765 39.000 0.154 0.000 1.001 282 F HN 0.401 nan 8.300 nan 0.000 0.479 283 H N 0.385 119.565 119.070 0.183 0.000 2.276 283 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 283 H C 2.444 177.705 175.328 -0.111 0.000 1.073 283 H CA 2.138 58.224 56.048 0.062 0.000 1.311 283 H CB -0.354 29.473 29.762 0.108 0.000 1.379 283 H HN 0.120 nan 8.280 nan 0.000 0.494 284 R N -0.096 120.255 120.500 -0.249 0.000 2.117 284 R HA -0.144 4.196 4.340 -0.000 0.000 0.243 284 R C 2.168 178.219 176.300 -0.416 0.000 1.143 284 R CA 1.559 57.453 56.100 -0.344 0.000 0.968 284 R CB -0.077 30.112 30.300 -0.184 0.000 0.863 284 R HN 0.504 nan 8.270 nan 0.000 0.444 285 Q N -0.624 118.846 119.800 -0.551 0.000 2.437 285 Q HA -0.027 4.313 4.340 -0.000 0.000 0.210 285 Q C 1.184 176.657 176.000 -0.880 0.000 0.972 285 Q CA 1.152 56.440 55.803 -0.858 0.000 0.903 285 Q CB 0.253 28.003 28.738 -1.647 0.000 0.967 285 Q HN 0.639 nan 8.270 nan 0.000 0.486 286 G N 0.771 109.170 108.800 -0.669 0.000 2.147 286 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 286 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 286 G C -0.274 174.400 174.900 -0.376 0.000 1.005 286 G CA -0.134 44.709 45.100 -0.429 0.000 0.713 286 G HN 0.182 nan 8.290 nan 0.000 0.515 287 F N 1.901 121.553 119.950 -0.497 0.000 2.459 287 F HA 0.560 5.087 4.527 -0.000 0.000 0.346 287 F C 1.309 176.819 175.800 -0.484 0.000 1.128 287 F CA -0.608 56.962 58.000 -0.716 0.000 1.268 287 F CB 1.077 39.115 39.000 -1.603 0.000 1.161 287 F HN 0.292 nan 8.300 nan 0.000 0.583 288 S N 0.752 116.407 115.700 -0.074 0.000 2.690 288 S HA 0.478 4.948 4.470 -0.000 0.000 0.291 288 S C -1.056 173.573 174.600 0.048 0.000 1.138 288 S CA -0.773 57.448 58.200 0.035 0.000 1.013 288 S CB 0.786 64.007 63.200 0.035 0.000 1.053 288 S HN 0.392 nan 8.310 nan 0.000 0.539 289 Y N 2.203 122.600 120.300 0.161 0.000 2.636 289 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 289 Y C 0.112 175.956 175.900 -0.094 0.000 1.286 289 Y CA -0.657 57.450 58.100 0.012 0.000 1.688 289 Y CB -0.550 37.867 38.460 -0.072 0.000 1.662 289 Y HN 0.696 nan 8.280 nan 0.000 0.465 290 D N -1.228 119.151 120.400 -0.035 0.000 2.340 290 D HA 0.133 4.773 4.640 -0.000 0.000 0.243 290 D C -0.917 175.256 176.300 -0.211 0.000 0.988 290 D CA -0.978 52.982 54.000 -0.067 0.000 0.959 290 D CB 0.863 41.628 40.800 -0.058 0.000 1.226 290 D HN 0.126 nan 8.370 nan 0.000 0.509 291 Y N 0.252 120.454 120.300 -0.162 0.000 2.839 291 Y HA 0.352 4.902 4.550 -0.000 0.000 0.361 291 Y C -0.435 175.255 175.900 -0.351 0.000 1.008 291 Y CA -0.556 57.370 58.100 -0.289 0.000 1.534 291 Y CB 0.462 38.880 38.460 -0.070 0.000 1.395 291 Y HN 0.130 nan 8.280 nan 0.000 0.534 292 V N 2.104 121.833 119.914 -0.308 0.000 2.357 292 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 292 V C -0.272 175.534 176.094 -0.480 0.000 1.018 292 V CA -0.802 61.356 62.300 -0.236 0.000 0.841 292 V CB 0.568 32.309 31.823 -0.135 0.000 0.991 292 V HN 0.117 nan 8.190 nan 0.000 0.437 293 F N 1.594 121.265 119.950 -0.464 0.000 2.461 293 F HA 0.443 4.970 4.527 0.000 0.000 0.337 293 F C 1.574 176.900 175.800 -0.789 0.000 1.079 293 F CA -0.720 56.759 58.000 -0.869 0.000 1.032 293 F CB 0.526 38.474 39.000 -1.753 0.000 1.327 293 F HN 0.388 nan 8.300 nan 0.000 0.491 294 D N 0.534 120.595 120.400 -0.566 0.000 2.126 294 D HA -0.230 4.410 4.640 -0.000 0.000 0.190 294 D C 2.016 178.301 176.300 -0.026 0.000 1.001 294 D CA 2.127 55.994 54.000 -0.221 0.000 0.841 294 D CB -0.573 40.205 40.800 -0.037 0.000 0.949 294 D HN 0.708 nan 8.370 nan 0.000 0.446 295 W N 1.372 122.788 121.300 0.193 0.000 2.387 295 W HA -0.098 4.562 4.660 0.000 0.000 0.272 295 W C 1.457 178.104 176.519 0.213 0.000 1.224 295 W CA 0.758 58.253 57.345 0.251 0.000 1.210 295 W CB -1.466 28.149 29.460 0.258 0.000 1.125 295 W HN -0.055 nan 8.180 nan 0.000 0.572 296 N N 0.474 119.262 118.700 0.148 0.000 2.446 296 N HA 0.023 4.763 4.740 -0.000 0.000 0.179 296 N C 1.053 176.628 175.510 0.107 0.000 1.054 296 N CA 0.787 53.935 53.050 0.164 0.000 0.905 296 N CB -0.203 38.341 38.487 0.094 0.000 0.973 296 N HN 0.145 nan 8.380 nan 0.000 0.448 297 M N 1.330 120.969 119.600 0.065 0.000 3.007 297 M HA 0.287 4.767 4.480 -0.000 0.000 0.288 297 M C -0.733 175.605 176.300 0.064 0.000 1.246 297 M CA 0.120 55.445 55.300 0.042 0.000 1.040 297 M CB 0.138 32.733 32.600 -0.007 0.000 1.254 297 M HN 0.023 nan 8.290 nan 0.000 0.517 298 L N 0.000 121.289 121.223 0.109 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.893 54.840 0.088 0.000 0.813 298 L CB 0.000 42.131 42.059 0.119 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502