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 1py6_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.678 174.700 -0.036 0.000 1.109 5 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 5 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 6 G N 3.791 112.546 108.800 -0.075 0.000 2.338 6 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.296 6 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.296 6 G C -0.145 174.848 174.900 0.155 0.000 1.040 6 G CA 0.483 45.554 45.100 -0.047 0.000 1.004 6 G HN 0.618 nan 8.290 nan 0.000 0.509 7 R N -0.294 120.321 120.500 0.190 0.000 2.679 7 R HA 0.207 4.547 4.340 -0.001 0.000 0.268 7 R C -1.105 175.381 176.300 0.310 0.000 1.044 7 R CA -0.998 55.232 56.100 0.217 0.000 1.105 7 R CB 0.504 30.923 30.300 0.199 0.000 0.989 7 R HN 0.081 nan 8.270 nan 0.000 0.447 8 P HA -0.221 nan 4.420 nan 0.000 0.220 8 P C 0.690 178.010 177.300 0.033 0.000 1.144 8 P CA 1.222 64.383 63.100 0.103 0.000 0.800 8 P CB 0.147 31.903 31.700 0.094 0.000 0.772 9 E N -0.465 119.823 120.200 0.147 0.000 2.489 9 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 9 E C 1.707 178.361 176.600 0.090 0.000 1.057 9 E CA 0.164 56.675 56.400 0.184 0.000 0.866 9 E CB -1.232 28.636 29.700 0.280 0.000 0.916 9 E HN 0.522 nan 8.360 nan 0.000 0.500 10 W N 1.116 122.426 121.300 0.016 0.000 2.342 10 W HA -0.172 4.487 4.660 -0.001 0.000 0.297 10 W C 1.439 177.904 176.519 -0.090 0.000 1.213 10 W CA 0.391 57.724 57.345 -0.021 0.000 1.251 10 W CB -0.772 28.672 29.460 -0.026 0.000 1.136 10 W HN 0.020 nan 8.180 nan 0.000 0.526 11 I N 0.839 120.656 120.570 -1.256 0.000 2.361 11 I HA -0.170 4.000 4.170 -0.001 0.000 0.251 11 I C 2.120 177.796 176.117 -0.735 0.000 1.133 11 I CA 1.427 61.873 61.300 -1.423 0.000 1.413 11 I CB -0.762 36.185 38.000 -1.755 0.000 1.073 11 I HN 0.021 nan 8.210 nan 0.000 0.424 12 W N -1.118 120.065 121.300 -0.194 0.000 2.467 12 W HA -0.090 4.570 4.660 -0.001 0.000 0.275 12 W C 2.128 178.678 176.519 0.052 0.000 1.239 12 W CA -0.317 56.994 57.345 -0.056 0.000 1.266 12 W CB -0.286 29.162 29.460 -0.019 0.000 1.112 12 W HN 0.078 nan 8.180 nan 0.000 0.576 13 L N 0.490 121.867 121.223 0.257 0.000 2.109 13 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 13 L C 2.493 179.512 176.870 0.248 0.000 1.086 13 L CA 1.975 56.998 54.840 0.305 0.000 0.760 13 L CB -1.524 40.643 42.059 0.181 0.000 0.910 13 L HN -0.008 nan 8.230 nan 0.000 0.437 14 A N -1.221 121.709 122.820 0.183 0.000 1.930 14 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 14 A C 2.328 179.966 177.584 0.090 0.000 1.175 14 A CA 1.328 53.465 52.037 0.167 0.000 0.627 14 A CB -0.654 18.498 19.000 0.253 0.000 0.815 14 A HN 0.357 nan 8.150 nan 0.000 0.443 15 L N -0.729 120.527 121.223 0.056 0.000 2.093 15 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 15 L C 2.567 179.436 176.870 -0.001 0.000 1.085 15 L CA 1.309 56.180 54.840 0.052 0.000 0.755 15 L CB -0.605 41.528 42.059 0.122 0.000 0.904 15 L HN 0.483 nan 8.230 nan 0.000 0.435 16 G N -1.240 107.514 108.800 -0.076 0.000 2.402 16 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 16 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 16 G C 1.452 176.103 174.900 -0.414 0.000 1.162 16 G CA 1.122 45.921 45.100 -0.502 0.000 0.777 16 G HN 0.318 nan 8.290 nan 0.000 0.539 17 T N 1.809 116.288 114.554 -0.125 0.000 2.708 17 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 17 T C 2.835 177.654 174.700 0.199 0.000 1.037 17 T CA 1.623 63.750 62.100 0.046 0.000 1.146 17 T CB -0.459 68.422 68.868 0.021 0.000 0.865 17 T HN 0.367 nan 8.240 nan 0.000 0.435 18 A N 1.367 124.258 122.820 0.118 0.000 1.865 18 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 18 A C 2.336 179.959 177.584 0.065 0.000 1.191 18 A CA 1.411 53.515 52.037 0.112 0.000 0.623 18 A CB -0.950 18.090 19.000 0.068 0.000 0.826 18 A HN 0.483 nan 8.150 nan 0.000 0.444 19 L N -1.171 120.063 121.223 0.017 0.000 2.093 19 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 19 L C 2.778 179.642 176.870 -0.010 0.000 1.085 19 L CA 0.887 55.720 54.840 -0.011 0.000 0.755 19 L CB -0.485 41.559 42.059 -0.024 0.000 0.904 19 L HN 0.331 nan 8.230 nan 0.000 0.435 20 M N -0.354 119.261 119.600 0.026 0.000 2.132 20 M HA -0.054 4.425 4.480 -0.001 0.000 0.263 20 M C 2.395 178.721 176.300 0.044 0.000 1.065 20 M CA 1.724 57.072 55.300 0.079 0.000 1.122 20 M CB -1.727 30.974 32.600 0.169 0.000 1.365 20 M HN 0.279 nan 8.290 nan 0.000 0.411 21 G N 0.441 109.281 108.800 0.067 0.000 2.433 21 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.216 21 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.216 21 G C 1.692 176.461 174.900 -0.219 0.000 1.186 21 G CA 0.449 45.356 45.100 -0.323 0.000 0.779 21 G HN 0.388 nan 8.290 nan 0.000 0.543 22 L N 0.856 122.010 121.223 -0.116 0.000 2.042 22 L HA -0.043 4.296 4.340 -0.001 0.000 0.210 22 L C 3.179 179.957 176.870 -0.153 0.000 1.076 22 L CA 1.157 55.933 54.840 -0.108 0.000 0.749 22 L CB -0.766 41.247 42.059 -0.077 0.000 0.893 22 L HN 0.344 nan 8.230 nan 0.000 0.432 23 G N -0.913 107.760 108.800 -0.211 0.000 2.422 23 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 23 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 23 G C 1.569 176.096 174.900 -0.621 0.000 1.146 23 G CA 1.217 46.041 45.100 -0.460 0.000 0.769 23 G HN 0.286 nan 8.290 nan 0.000 0.547 24 T N 1.538 115.926 114.554 -0.277 0.000 2.674 24 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 24 T C 2.428 177.087 174.700 -0.068 0.000 1.039 24 T CA 1.053 63.083 62.100 -0.116 0.000 1.150 24 T CB -0.291 68.511 68.868 -0.109 0.000 0.864 24 T HN 0.145 nan 8.240 nan 0.000 0.427 25 L N -0.321 120.844 121.223 -0.096 0.000 2.012 25 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 25 L C 2.465 179.364 176.870 0.048 0.000 1.073 25 L CA 1.706 56.527 54.840 -0.032 0.000 0.748 25 L CB -0.659 41.371 42.059 -0.048 0.000 0.891 25 L HN 0.276 nan 8.230 nan 0.000 0.431 26 Y N 0.257 120.498 120.300 -0.099 0.000 2.181 26 Y HA -0.265 4.284 4.550 -0.002 0.000 0.288 26 Y C 2.333 178.339 175.900 0.176 0.000 1.146 26 Y CA 1.247 59.337 58.100 -0.017 0.000 1.164 26 Y CB -0.318 38.087 38.460 -0.090 0.000 0.982 26 Y HN -0.023 nan 8.280 nan 0.000 0.515 27 F N -0.452 119.501 119.950 0.004 0.000 2.146 27 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 27 F C 2.537 178.339 175.800 0.004 0.000 1.096 27 F CA 0.771 58.778 58.000 0.011 0.000 1.275 27 F CB -1.366 37.713 39.000 0.133 0.000 1.008 27 F HN 0.127 nan 8.300 nan 0.000 0.480 28 L N -0.277 121.058 121.223 0.188 0.000 1.989 28 L HA -0.219 4.120 4.340 -0.001 0.000 0.211 28 L C 2.346 179.206 176.870 -0.017 0.000 1.071 28 L CA 1.443 56.329 54.840 0.077 0.000 0.749 28 L CB -0.475 41.611 42.059 0.046 0.000 0.890 28 L HN -0.041 nan 8.230 nan 0.000 0.431 29 V N 0.222 120.122 119.914 -0.025 0.000 2.332 29 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 29 V C 2.564 178.575 176.094 -0.137 0.000 1.055 29 V CA 2.259 64.526 62.300 -0.055 0.000 1.038 29 V CB -0.635 31.187 31.823 -0.003 0.000 0.651 29 V HN 0.474 nan 8.190 nan 0.000 0.450 30 K N 0.056 120.327 120.400 -0.216 0.000 2.097 30 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 30 K C 2.159 178.355 176.600 -0.673 0.000 1.050 30 K CA 1.374 57.464 56.287 -0.329 0.000 0.938 30 K CB -0.494 31.828 32.500 -0.295 0.000 0.718 30 K HN 0.495 nan 8.250 nan 0.000 0.442 31 G N 0.722 109.098 108.800 -0.707 0.000 2.408 31 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 31 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 31 G C 1.305 175.935 174.900 -0.451 0.000 1.150 31 G CA 0.551 45.095 45.100 -0.928 0.000 0.776 31 G HN 0.233 nan 8.290 nan 0.000 0.542 32 M N 1.163 120.614 119.600 -0.247 0.000 2.618 32 M HA 0.164 4.643 4.480 -0.001 0.000 0.240 32 M C 2.357 178.578 176.300 -0.132 0.000 1.123 32 M CA 0.520 55.733 55.300 -0.143 0.000 1.060 32 M CB 0.543 33.094 32.600 -0.081 0.000 1.535 32 M HN 0.277 nan 8.290 nan 0.000 0.507 33 G N -0.328 108.365 108.800 -0.179 0.000 2.656 33 G HA2 0.124 4.083 3.960 -0.001 0.000 0.211 33 G HA3 0.124 4.083 3.960 -0.001 0.000 0.211 33 G C 0.514 175.353 174.900 -0.102 0.000 1.137 33 G CA -0.149 44.881 45.100 -0.116 0.000 0.802 33 G HN 0.184 nan 8.290 nan 0.000 0.527 34 V N 1.895 121.706 119.914 -0.171 0.000 2.715 34 V HA 0.232 4.352 4.120 -0.001 0.000 0.299 34 V C 1.542 177.609 176.094 -0.045 0.000 1.054 34 V CA 0.821 63.065 62.300 -0.093 0.000 1.077 34 V CB 1.609 33.335 31.823 -0.163 0.000 0.972 34 V HN 0.416 nan 8.190 nan 0.000 0.484 35 S N 1.401 117.112 115.700 0.019 0.000 2.497 35 S HA 0.050 4.519 4.470 -0.001 0.000 0.221 35 S C 0.570 175.192 174.600 0.037 0.000 1.037 35 S CA -0.079 58.135 58.200 0.024 0.000 0.920 35 S CB -0.130 63.093 63.200 0.038 0.000 0.800 35 S HN 0.793 nan 8.310 nan 0.000 0.505 36 D N 3.633 124.072 120.400 0.066 0.000 2.493 36 D HA 0.206 4.845 4.640 -0.001 0.000 0.240 36 D C -1.612 174.695 176.300 0.012 0.000 1.142 36 D CA -1.424 52.615 54.000 0.064 0.000 0.872 36 D CB 1.080 41.934 40.800 0.090 0.000 1.173 36 D HN 0.015 nan 8.370 nan 0.000 0.467 37 P HA -0.118 nan 4.420 nan 0.000 0.214 37 P C 0.844 178.141 177.300 -0.004 0.000 1.163 37 P CA 0.865 63.968 63.100 0.006 0.000 0.883 37 P CB 0.200 31.906 31.700 0.010 0.000 0.788 38 D N -0.813 119.591 120.400 0.007 0.000 2.097 38 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 38 D C 1.928 178.275 176.300 0.078 0.000 0.989 38 D CA 1.605 55.617 54.000 0.020 0.000 0.827 38 D CB -0.239 40.614 40.800 0.088 0.000 0.966 38 D HN 0.012 nan 8.370 nan 0.000 0.456 39 A N 1.425 124.232 122.820 -0.021 0.000 1.908 39 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 39 A C 2.110 179.796 177.584 0.170 0.000 1.181 39 A CA 1.240 53.237 52.037 -0.067 0.000 0.627 39 A CB -0.252 18.442 19.000 -0.510 0.000 0.818 39 A HN 0.027 nan 8.150 nan 0.000 0.445 40 K N -0.052 120.402 120.400 0.089 0.000 2.063 40 K HA -0.160 4.159 4.320 -0.001 0.000 0.208 40 K C 2.018 178.674 176.600 0.092 0.000 1.048 40 K CA 1.722 58.067 56.287 0.098 0.000 0.928 40 K CB -0.365 32.147 32.500 0.020 0.000 0.713 40 K HN 0.584 nan 8.250 nan 0.000 0.442 41 K N -0.214 120.189 120.400 0.004 0.000 2.001 41 K HA -0.156 4.164 4.320 -0.001 0.000 0.214 41 K C 2.188 178.727 176.600 -0.101 0.000 1.050 41 K CA 1.754 57.978 56.287 -0.105 0.000 0.934 41 K CB -0.232 32.104 32.500 -0.273 0.000 0.718 41 K HN -0.053 nan 8.250 nan 0.000 0.443 42 F N -0.328 119.595 119.950 -0.045 0.000 2.126 42 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 42 F C 2.148 177.871 175.800 -0.128 0.000 1.096 42 F CA 1.288 59.226 58.000 -0.103 0.000 1.255 42 F CB -0.626 38.251 39.000 -0.205 0.000 0.997 42 F HN 0.118 nan 8.300 nan 0.000 0.479 43 Y N -0.269 120.081 120.300 0.083 0.000 2.181 43 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 43 Y C 2.483 178.395 175.900 0.020 0.000 1.146 43 Y CA 1.183 59.284 58.100 0.000 0.000 1.164 43 Y CB -1.008 37.433 38.460 -0.032 0.000 0.982 43 Y HN 0.016 nan 8.280 nan 0.000 0.515 44 A N -0.157 122.770 122.820 0.178 0.000 1.898 44 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 44 A C 2.238 179.882 177.584 0.100 0.000 1.181 44 A CA 1.690 53.795 52.037 0.114 0.000 0.620 44 A CB -0.955 18.083 19.000 0.064 0.000 0.819 44 A HN 0.467 nan 8.150 nan 0.000 0.442 45 I N -0.513 120.106 120.570 0.081 0.000 2.163 45 I HA -0.191 3.978 4.170 -0.001 0.000 0.240 45 I C 2.424 178.613 176.117 0.121 0.000 1.081 45 I CA 1.748 63.101 61.300 0.088 0.000 1.353 45 I CB -0.630 37.412 38.000 0.070 0.000 1.054 45 I HN 0.230 nan 8.210 nan 0.000 0.407 46 T N -0.305 114.314 114.554 0.109 0.000 2.962 46 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 46 T C 1.802 176.611 174.700 0.181 0.000 1.088 46 T CA 1.613 63.765 62.100 0.086 0.000 1.127 46 T CB -0.265 68.538 68.868 -0.109 0.000 0.883 46 T HN 0.358 nan 8.240 nan 0.000 0.493 47 T N 2.005 116.692 114.554 0.222 0.000 2.937 47 T HA 0.106 4.455 4.350 -0.001 0.000 0.260 47 T C 1.813 176.665 174.700 0.252 0.000 1.051 47 T CA 0.279 62.587 62.100 0.347 0.000 1.141 47 T CB -0.280 68.758 68.868 0.283 0.000 0.879 47 T HN 0.132 nan 8.240 nan 0.000 0.459 48 L N 1.762 123.093 121.223 0.181 0.000 2.083 48 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 48 L C 2.314 179.283 176.870 0.165 0.000 1.083 48 L CA 1.355 56.281 54.840 0.143 0.000 0.752 48 L CB -0.853 41.271 42.059 0.109 0.000 0.899 48 L HN 0.046 nan 8.230 nan 0.000 0.433 49 V N 1.504 121.532 119.914 0.189 0.000 2.231 49 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 49 V C -0.232 175.995 176.094 0.221 0.000 1.054 49 V CA 2.565 64.983 62.300 0.197 0.000 1.015 49 V CB -1.978 29.955 31.823 0.183 0.000 0.638 49 V HN 0.443 nan 8.190 nan 0.000 0.444 50 P HA -0.017 nan 4.420 nan 0.000 0.231 50 P C 1.403 178.834 177.300 0.217 0.000 1.168 50 P CA 1.640 64.877 63.100 0.229 0.000 0.779 50 P CB 0.120 31.948 31.700 0.214 0.000 0.844 51 A N 0.428 123.362 122.820 0.190 0.000 1.898 51 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 51 A C 2.269 179.987 177.584 0.224 0.000 1.181 51 A CA 1.173 53.312 52.037 0.170 0.000 0.620 51 A CB -1.445 17.626 19.000 0.118 0.000 0.819 51 A HN 0.109 nan 8.150 nan 0.000 0.442 52 I N -0.252 120.428 120.570 0.184 0.000 2.252 52 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 52 I C 2.953 179.183 176.117 0.187 0.000 1.102 52 I CA 0.983 62.378 61.300 0.158 0.000 1.385 52 I CB -0.287 37.802 38.000 0.148 0.000 1.064 52 I HN 0.329 nan 8.210 nan 0.000 0.414 53 A N 0.718 123.680 122.820 0.236 0.000 1.908 53 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 53 A C 2.262 180.048 177.584 0.335 0.000 1.181 53 A CA 1.633 53.844 52.037 0.290 0.000 0.627 53 A CB -1.062 18.130 19.000 0.322 0.000 0.818 53 A HN 0.474 nan 8.150 nan 0.000 0.445 54 F N 2.041 122.083 119.950 0.153 0.000 2.069 54 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 54 F C 2.754 178.620 175.800 0.109 0.000 1.113 54 F CA 2.727 60.798 58.000 0.119 0.000 1.214 54 F CB -0.825 38.215 39.000 0.066 0.000 0.978 54 F HN 0.348 nan 8.300 nan 0.000 0.474 55 T N -1.283 113.322 114.554 0.086 0.000 2.720 55 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 55 T C 1.912 176.529 174.700 -0.139 0.000 1.037 55 T CA 1.677 63.732 62.100 -0.075 0.000 1.144 55 T CB -0.458 68.441 68.868 0.052 0.000 0.864 55 T HN 0.253 nan 8.240 nan 0.000 0.444 56 M N -0.228 119.327 119.600 -0.075 0.000 2.200 56 M HA 0.148 4.627 4.480 -0.001 0.000 0.265 56 M C 2.186 178.351 176.300 -0.226 0.000 1.066 56 M CA 1.124 56.326 55.300 -0.163 0.000 1.127 56 M CB -1.326 31.164 32.600 -0.182 0.000 1.379 56 M HN 0.300 nan 8.290 nan 0.000 0.420 57 Y N 0.567 120.752 120.300 -0.191 0.000 2.181 57 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 57 Y C 2.470 178.243 175.900 -0.210 0.000 1.146 57 Y CA 1.361 59.353 58.100 -0.180 0.000 1.164 57 Y CB -0.346 38.048 38.460 -0.110 0.000 0.982 57 Y HN 0.105 nan 8.280 nan 0.000 0.515 58 L N -1.217 119.897 121.223 -0.181 0.000 2.017 58 L HA -0.285 4.055 4.340 -0.001 0.000 0.208 58 L C 2.391 179.181 176.870 -0.133 0.000 1.073 58 L CA 1.631 56.321 54.840 -0.249 0.000 0.745 58 L CB -0.464 41.285 42.059 -0.518 0.000 0.894 58 L HN 0.166 nan 8.230 nan 0.000 0.432 59 S N -0.311 115.305 115.700 -0.140 0.000 2.359 59 S HA -0.232 4.237 4.470 -0.001 0.000 0.224 59 S C 1.869 176.479 174.600 0.017 0.000 1.035 59 S CA 1.722 59.887 58.200 -0.059 0.000 1.018 59 S CB -0.220 62.904 63.200 -0.126 0.000 0.876 59 S HN 0.370 nan 8.310 nan 0.000 0.448 60 M N 0.342 119.882 119.600 -0.100 0.000 2.159 60 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 60 M C 2.218 178.509 176.300 -0.015 0.000 1.063 60 M CA 1.038 56.280 55.300 -0.097 0.000 1.110 60 M CB -0.470 31.911 32.600 -0.366 0.000 1.374 60 M HN 0.271 nan 8.290 nan 0.000 0.411 61 L N 0.807 122.022 121.223 -0.014 0.000 2.046 61 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 61 L C 1.838 178.732 176.870 0.041 0.000 1.077 61 L CA 1.808 56.678 54.840 0.051 0.000 0.747 61 L CB -0.447 41.649 42.059 0.061 0.000 0.896 61 L HN 0.259 nan 8.230 nan 0.000 0.432 62 L N -0.442 120.810 121.223 0.049 0.000 2.610 62 L HA 0.184 4.523 4.340 -0.001 0.000 0.232 62 L C 1.424 178.325 176.870 0.051 0.000 1.149 62 L CA 0.598 55.485 54.840 0.078 0.000 0.872 62 L CB -0.745 41.402 42.059 0.147 0.000 0.992 62 L HN 0.615 nan 8.230 nan 0.000 0.447 63 G N -1.730 107.073 108.800 0.005 0.000 2.159 63 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.227 63 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.227 63 G C -0.091 174.603 174.900 -0.342 0.000 0.986 63 G CA -0.491 44.517 45.100 -0.153 0.000 0.651 63 G HN 0.233 nan 8.290 nan 0.000 0.523 64 Y N -0.595 119.681 120.300 -0.040 0.000 2.596 64 Y HA 0.520 5.069 4.550 -0.001 0.000 0.326 64 Y C 1.642 177.418 175.900 -0.205 0.000 1.167 64 Y CA 0.175 58.224 58.100 -0.084 0.000 1.246 64 Y CB 1.363 39.763 38.460 -0.099 0.000 1.347 64 Y HN 0.951 nan 8.280 nan 0.000 0.515 65 G N 0.510 109.142 108.800 -0.281 0.000 2.153 65 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.252 65 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.252 65 G C -0.855 173.681 174.900 -0.607 0.000 0.994 65 G CA 0.283 44.769 45.100 -1.023 0.000 0.698 65 G HN 0.489 nan 8.290 nan 0.000 0.521 66 L N 0.433 121.549 121.223 -0.178 0.000 2.362 66 L HA 0.916 5.255 4.340 -0.001 0.000 0.275 66 L C -0.194 176.715 176.870 0.065 0.000 0.998 66 L CA -0.118 54.624 54.840 -0.164 0.000 0.820 66 L CB 2.474 44.330 42.059 -0.338 0.000 1.270 66 L HN 0.194 nan 8.230 nan 0.000 0.415 67 T N 5.419 120.028 114.554 0.092 0.000 2.933 67 T HA 0.564 4.913 4.350 -0.001 0.000 0.305 67 T C -0.929 173.765 174.700 -0.010 0.000 1.092 67 T CA -0.691 61.464 62.100 0.092 0.000 1.008 67 T CB 0.859 69.827 68.868 0.167 0.000 1.102 67 T HN 0.516 nan 8.240 nan 0.000 0.469 68 M N 4.404 123.982 119.600 -0.038 0.000 2.077 68 M HA 0.387 4.866 4.480 -0.001 0.000 0.348 68 M C -0.612 175.655 176.300 -0.054 0.000 1.252 68 M CA -0.534 54.723 55.300 -0.071 0.000 1.096 68 M CB 0.467 33.018 32.600 -0.082 0.000 1.568 68 M HN 0.260 nan 8.290 nan 0.000 0.456 69 V N 7.325 127.209 119.914 -0.049 0.000 2.398 69 V HA 0.452 4.571 4.120 -0.001 0.000 0.286 69 V C -2.014 174.037 176.094 -0.071 0.000 1.026 69 V CA -1.448 60.858 62.300 0.011 0.000 0.868 69 V CB 1.926 33.833 31.823 0.140 0.000 0.982 69 V HN 0.605 nan 8.190 nan 0.000 0.443 70 P HA 0.533 nan 4.420 nan 0.000 0.287 70 P C -1.186 176.114 177.300 -0.000 0.000 1.281 70 P CA -0.075 62.957 63.100 -0.114 0.000 0.781 70 P CB 0.892 32.557 31.700 -0.058 0.000 0.903 71 F N -1.702 118.142 119.950 -0.177 0.000 2.793 71 F HA 0.518 5.045 4.527 -0.001 0.000 0.316 71 F C 0.454 176.066 175.800 -0.313 0.000 1.147 71 F CA -0.290 57.558 58.000 -0.253 0.000 0.930 71 F CB -0.005 38.770 39.000 -0.375 0.000 1.277 71 F HN 0.545 nan 8.300 nan 0.000 0.443 72 G N 0.321 109.126 108.800 0.008 0.000 2.168 72 G HA2 0.229 4.189 3.960 -0.001 0.000 0.257 72 G HA3 0.229 4.189 3.960 -0.001 0.000 0.257 72 G C 1.524 176.425 174.900 0.001 0.000 0.997 72 G CA 1.297 46.450 45.100 0.090 0.000 0.708 72 G HN 2.963 nan 8.290 nan 0.000 0.520 73 G N -1.908 106.867 108.800 -0.042 0.000 2.159 73 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.256 73 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.256 73 G C 0.068 174.901 174.900 -0.112 0.000 0.977 73 G CA 1.163 46.233 45.100 -0.050 0.000 0.652 73 G HN 1.023 nan 8.290 nan 0.000 0.531 74 E N -0.801 119.267 120.200 -0.220 0.000 2.339 74 E HA 0.602 4.951 4.350 -0.001 0.000 0.262 74 E C -0.449 175.953 176.600 -0.330 0.000 0.934 74 E CA -1.008 55.237 56.400 -0.260 0.000 0.802 74 E CB 1.065 30.586 29.700 -0.299 0.000 1.275 74 E HN 0.095 nan 8.360 nan 0.000 0.427 75 Q N 1.223 120.867 119.800 -0.259 0.000 2.509 75 Q HA 0.268 4.607 4.340 -0.001 0.000 0.230 75 Q C -1.397 174.437 176.000 -0.277 0.000 1.089 75 Q CA -0.242 55.421 55.803 -0.233 0.000 0.901 75 Q CB -0.104 28.546 28.738 -0.146 0.000 1.208 75 Q HN 0.289 nan 8.270 nan 0.000 0.529 76 N N 4.181 122.635 118.700 -0.410 0.000 2.472 76 N HA 0.282 5.021 4.740 -0.001 0.000 0.277 76 N C -2.495 172.901 175.510 -0.190 0.000 1.081 76 N CA -1.390 51.439 53.050 -0.369 0.000 0.973 76 N CB 0.848 38.931 38.487 -0.673 0.000 1.105 76 N HN 0.303 nan 8.380 nan 0.000 0.470 77 P HA 0.140 nan 4.420 nan 0.000 0.279 77 P C -0.892 176.325 177.300 -0.138 0.000 1.318 77 P CA 0.046 63.048 63.100 -0.164 0.000 0.819 77 P CB 0.457 32.053 31.700 -0.173 0.000 0.927 78 I N 5.151 125.662 120.570 -0.099 0.000 2.355 78 I HA 0.203 4.372 4.170 -0.001 0.000 0.288 78 I C 0.134 176.257 176.117 0.009 0.000 0.999 78 I CA -1.246 60.062 61.300 0.014 0.000 1.163 78 I CB 0.554 38.617 38.000 0.105 0.000 1.316 78 I HN 0.274 nan 8.210 nan 0.000 0.454 79 Y N 6.343 126.698 120.300 0.091 0.000 2.613 79 Y HA 0.048 4.597 4.550 -0.001 0.000 0.354 79 Y C 1.255 177.186 175.900 0.052 0.000 1.063 79 Y CA -0.240 57.847 58.100 -0.022 0.000 1.384 79 Y CB 0.362 38.752 38.460 -0.117 0.000 1.199 79 Y HN 0.628 nan 8.280 nan 0.000 0.517 80 W N 1.107 122.503 121.300 0.160 0.000 2.770 80 W HA 0.098 4.757 4.660 -0.001 0.000 0.256 80 W C 1.132 177.721 176.519 0.116 0.000 1.291 80 W CA 0.802 58.261 57.345 0.191 0.000 1.396 80 W CB -0.830 28.670 29.460 0.067 0.000 1.114 80 W HN 0.547 nan 8.180 nan 0.000 0.637 81 A N 2.189 124.673 122.820 -0.560 0.000 2.024 81 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 81 A C 2.180 179.497 177.584 -0.444 0.000 1.164 81 A CA 1.688 53.351 52.037 -0.623 0.000 0.643 81 A CB -0.793 17.814 19.000 -0.655 0.000 0.806 81 A HN 0.349 nan 8.150 nan 0.000 0.451 82 R N -1.706 118.445 120.500 -0.582 0.000 2.091 82 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 82 R C 1.838 177.316 176.300 -1.371 0.000 1.136 82 R CA 1.949 57.325 56.100 -1.206 0.000 0.959 82 R CB -0.511 28.797 30.300 -1.653 0.000 0.856 82 R HN 0.736 nan 8.270 nan 0.000 0.437 83 Y N -0.030 119.929 120.300 -0.568 0.000 2.373 83 Y HA -0.033 4.517 4.550 -0.001 0.000 0.293 83 Y C 2.433 178.266 175.900 -0.111 0.000 1.129 83 Y CA 0.667 58.635 58.100 -0.221 0.000 1.226 83 Y CB -0.237 38.223 38.460 0.001 0.000 1.000 83 Y HN 0.112 nan 8.280 nan 0.000 0.549 84 A N -0.124 122.736 122.820 0.066 0.000 1.969 84 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 84 A C 1.979 179.661 177.584 0.163 0.000 1.169 84 A CA 1.796 53.931 52.037 0.164 0.000 0.635 84 A CB -0.533 18.583 19.000 0.192 0.000 0.810 84 A HN 0.427 nan 8.150 nan 0.000 0.445 85 D N -0.891 119.473 120.400 -0.061 0.000 2.084 85 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 85 D C 1.757 178.133 176.300 0.126 0.000 0.981 85 D CA 1.198 55.197 54.000 -0.002 0.000 0.841 85 D CB -0.383 40.269 40.800 -0.247 0.000 0.997 85 D HN 0.504 nan 8.370 nan 0.000 0.454 86 W N 0.915 122.158 121.300 -0.095 0.000 2.364 86 W HA -0.099 4.560 4.660 -0.001 0.000 0.281 86 W C 2.287 178.699 176.519 -0.179 0.000 1.219 86 W CA 0.010 57.244 57.345 -0.184 0.000 1.220 86 W CB -1.484 27.782 29.460 -0.323 0.000 1.127 86 W HN 0.136 nan 8.180 nan 0.000 0.556 87 L N -0.378 120.828 121.223 -0.028 0.000 2.079 87 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 87 L C 1.934 178.537 176.870 -0.444 0.000 1.081 87 L CA 2.047 56.693 54.840 -0.324 0.000 0.752 87 L CB -0.864 40.822 42.059 -0.621 0.000 0.896 87 L HN -0.162 nan 8.230 nan 0.000 0.433 88 F N -1.963 118.047 119.950 0.101 0.000 2.559 88 F HA 0.093 4.619 4.527 -0.001 0.000 0.286 88 F C 2.458 178.313 175.800 0.092 0.000 1.108 88 F CA 0.821 58.874 58.000 0.089 0.000 1.436 88 F CB -1.289 37.759 39.000 0.080 0.000 1.130 88 F HN 0.089 nan 8.300 nan 0.000 0.584 89 T N -2.469 112.245 114.554 0.267 0.000 2.896 89 T HA -0.130 4.219 4.350 -0.001 0.000 0.263 89 T C 2.048 176.815 174.700 0.111 0.000 1.050 89 T CA 1.613 63.827 62.100 0.190 0.000 1.140 89 T CB -1.139 67.849 68.868 0.200 0.000 0.877 89 T HN 0.319 nan 8.240 nan 0.000 0.457 90 T N 0.867 115.449 114.554 0.046 0.000 2.708 90 T HA 0.009 4.358 4.350 -0.001 0.000 0.266 90 T C -0.146 174.669 174.700 0.192 0.000 1.037 90 T CA 1.051 63.167 62.100 0.027 0.000 1.146 90 T CB -1.690 67.036 68.868 -0.236 0.000 0.865 90 T HN 0.369 nan 8.240 nan 0.000 0.435 91 P HA 0.078 nan 4.420 nan 0.000 0.219 91 P C 1.762 179.149 177.300 0.145 0.000 1.150 91 P CA 0.685 63.874 63.100 0.149 0.000 0.814 91 P CB -0.232 31.538 31.700 0.117 0.000 0.787 92 L N -0.941 120.368 121.223 0.142 0.000 2.046 92 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 92 L C 2.829 179.764 176.870 0.110 0.000 1.077 92 L CA 1.200 56.117 54.840 0.128 0.000 0.747 92 L CB -0.938 41.203 42.059 0.136 0.000 0.896 92 L HN -0.109 nan 8.230 nan 0.000 0.432 93 L N -1.056 120.208 121.223 0.069 0.000 2.046 93 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 93 L C 2.491 179.398 176.870 0.060 0.000 1.077 93 L CA 0.744 55.543 54.840 -0.068 0.000 0.747 93 L CB -0.427 41.531 42.059 -0.168 0.000 0.896 93 L HN 0.223 nan 8.230 nan 0.000 0.432 94 L N -0.687 120.602 121.223 0.111 0.000 2.046 94 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 94 L C 2.341 179.328 176.870 0.196 0.000 1.077 94 L CA 1.516 56.419 54.840 0.104 0.000 0.747 94 L CB -0.949 41.167 42.059 0.094 0.000 0.896 94 L HN 0.191 nan 8.230 nan 0.000 0.432 95 L N -0.703 120.624 121.223 0.173 0.000 2.046 95 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 95 L C 2.135 179.124 176.870 0.197 0.000 1.077 95 L CA 1.708 56.645 54.840 0.161 0.000 0.747 95 L CB -0.856 41.268 42.059 0.107 0.000 0.896 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 D N -0.432 120.122 120.400 0.257 0.000 2.104 96 D HA -0.206 4.434 4.640 -0.001 0.000 0.194 96 D C 2.301 178.886 176.300 0.475 0.000 0.994 96 D CA 1.729 55.974 54.000 0.407 0.000 0.830 96 D CB -0.145 40.967 40.800 0.521 0.000 0.959 96 D HN 0.374 nan 8.370 nan 0.000 0.452 97 L N 0.432 121.937 121.223 0.471 0.000 2.083 97 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 97 L C 2.565 179.700 176.870 0.443 0.000 1.083 97 L CA 1.043 56.203 54.840 0.535 0.000 0.752 97 L CB -0.383 42.029 42.059 0.589 0.000 0.899 97 L HN -0.027 nan 8.230 nan 0.000 0.433 98 A N 0.303 123.389 122.820 0.444 0.000 1.877 98 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 98 A C 2.229 179.786 177.584 -0.046 0.000 1.186 98 A CA 1.387 53.502 52.037 0.129 0.000 0.620 98 A CB -0.710 18.427 19.000 0.229 0.000 0.822 98 A HN 0.355 nan 8.150 nan 0.000 0.443 99 L N -1.176 120.089 121.223 0.069 0.000 2.131 99 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 99 L C 2.510 179.485 176.870 0.175 0.000 1.092 99 L CA 0.707 55.562 54.840 0.026 0.000 0.759 99 L CB -0.520 41.431 42.059 -0.179 0.000 0.903 99 L HN 0.353 nan 8.230 nan 0.000 0.435 100 L N 0.032 121.421 121.223 0.277 0.000 2.046 100 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 100 L C 2.168 179.003 176.870 -0.059 0.000 1.077 100 L CA 1.751 56.695 54.840 0.173 0.000 0.747 100 L CB -0.265 41.877 42.059 0.138 0.000 0.896 100 L HN 0.227 nan 8.230 nan 0.000 0.432 101 V N -3.932 115.826 119.914 -0.260 0.000 3.596 101 V HA 0.258 4.378 4.120 -0.001 0.000 0.289 101 V C 0.655 176.547 176.094 -0.338 0.000 1.336 101 V CA 0.470 62.524 62.300 -0.411 0.000 1.137 101 V CB -0.710 30.651 31.823 -0.771 0.000 0.966 101 V HN 0.565 nan 8.190 nan 0.000 0.428 102 D N 0.480 120.739 120.400 -0.235 0.000 2.746 102 D HA -0.156 4.483 4.640 -0.001 0.000 0.236 102 D C 0.458 176.610 176.300 -0.246 0.000 1.129 102 D CA 0.810 54.701 54.000 -0.182 0.000 0.691 102 D CB -1.106 39.616 40.800 -0.130 0.000 1.077 102 D HN 1.178 nan 8.370 nan 0.000 0.432 103 A N 0.632 123.232 122.820 -0.367 0.000 2.492 103 A HA 0.320 4.639 4.320 -0.001 0.000 0.236 103 A C 0.604 178.085 177.584 -0.173 0.000 1.078 103 A CA 0.429 52.229 52.037 -0.396 0.000 0.773 103 A CB 0.388 19.031 19.000 -0.595 0.000 1.023 103 A HN 0.387 nan 8.150 nan 0.000 0.504 104 D N 0.151 120.488 120.400 -0.106 0.000 2.329 104 D HA 0.107 4.746 4.640 -0.001 0.000 0.246 104 D C 0.949 177.248 176.300 -0.002 0.000 1.111 104 D CA -0.194 53.781 54.000 -0.042 0.000 0.941 104 D CB 1.031 41.818 40.800 -0.021 0.000 1.169 104 D HN 0.719 nan 8.370 nan 0.000 0.441 105 Q N 1.225 121.028 119.800 0.004 0.000 2.096 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 105 Q C 1.922 177.949 176.000 0.045 0.000 0.982 105 Q CA 1.861 57.677 55.803 0.023 0.000 0.850 105 Q CB -0.286 28.461 28.738 0.014 0.000 0.901 105 Q HN 0.728 nan 8.270 nan 0.000 0.422 106 G N -0.666 108.161 108.800 0.044 0.000 2.418 106 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 106 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 106 G C 1.335 176.291 174.900 0.093 0.000 1.158 106 G CA 1.291 46.427 45.100 0.060 0.000 0.771 106 G HN 0.359 nan 8.290 nan 0.000 0.545 107 T N 1.429 116.046 114.554 0.106 0.000 2.674 107 T HA -0.061 4.289 4.350 -0.001 0.000 0.265 107 T C 2.391 177.206 174.700 0.191 0.000 1.039 107 T CA 1.084 63.285 62.100 0.168 0.000 1.150 107 T CB -0.184 68.797 68.868 0.188 0.000 0.864 107 T HN 0.248 nan 8.240 nan 0.000 0.427 108 I N 0.743 121.409 120.570 0.161 0.000 2.163 108 I HA -0.152 4.017 4.170 -0.001 0.000 0.243 108 I C 2.477 178.672 176.117 0.130 0.000 1.085 108 I CA 1.164 62.560 61.300 0.159 0.000 1.347 108 I CB -0.442 37.625 38.000 0.112 0.000 1.044 108 I HN 0.199 nan 8.210 nan 0.000 0.408 109 L N 0.725 122.010 121.223 0.104 0.000 2.012 109 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 109 L C 2.792 179.724 176.870 0.104 0.000 1.073 109 L CA 1.872 56.765 54.840 0.088 0.000 0.748 109 L CB -0.389 41.710 42.059 0.067 0.000 0.891 109 L HN 0.269 nan 8.230 nan 0.000 0.431 110 A N -0.450 122.447 122.820 0.129 0.000 1.933 110 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 110 A C 2.170 179.890 177.584 0.227 0.000 1.175 110 A CA 1.329 53.463 52.037 0.162 0.000 0.628 110 A CB -0.575 18.551 19.000 0.211 0.000 0.814 110 A HN 0.475 nan 8.150 nan 0.000 0.444 111 L N -0.650 120.700 121.223 0.211 0.000 2.056 111 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 111 L C 2.499 179.461 176.870 0.152 0.000 1.078 111 L CA 0.974 55.923 54.840 0.182 0.000 0.749 111 L CB -0.331 41.788 42.059 0.100 0.000 0.901 111 L HN 0.255 nan 8.230 nan 0.000 0.433 112 V N -0.184 119.808 119.914 0.130 0.000 2.515 112 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 112 V C 2.524 178.672 176.094 0.090 0.000 1.058 112 V CA 1.832 64.198 62.300 0.109 0.000 1.064 112 V CB -1.063 30.819 31.823 0.098 0.000 0.675 112 V HN 0.574 nan 8.190 nan 0.000 0.461 113 G N -0.408 108.445 108.800 0.087 0.000 2.394 113 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.215 113 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.215 113 G C 1.754 176.687 174.900 0.055 0.000 1.165 113 G CA 0.885 46.020 45.100 0.058 0.000 0.784 113 G HN 0.581 nan 8.290 nan 0.000 0.535 114 A N 0.692 123.569 122.820 0.094 0.000 1.930 114 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 114 A C 2.092 179.739 177.584 0.106 0.000 1.175 114 A CA 1.993 54.092 52.037 0.103 0.000 0.627 114 A CB -0.461 18.705 19.000 0.276 0.000 0.815 114 A HN 0.343 nan 8.150 nan 0.000 0.443 115 D N -0.263 120.209 120.400 0.120 0.000 2.117 115 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 115 D C 2.074 178.405 176.300 0.052 0.000 0.987 115 D CA 1.539 55.603 54.000 0.106 0.000 0.829 115 D CB -0.345 40.533 40.800 0.130 0.000 0.961 115 D HN 0.348 nan 8.370 nan 0.000 0.460 116 G N 1.058 109.881 108.800 0.038 0.000 2.418 116 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 116 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 116 G C 1.992 176.898 174.900 0.012 0.000 1.158 116 G CA 0.513 45.618 45.100 0.008 0.000 0.771 116 G HN 0.334 nan 8.290 nan 0.000 0.545 117 I N 0.350 120.932 120.570 0.021 0.000 2.179 117 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 117 I C 2.788 178.922 176.117 0.028 0.000 1.088 117 I CA 1.470 62.783 61.300 0.023 0.000 1.357 117 I CB -0.241 37.767 38.000 0.014 0.000 1.051 117 I HN 0.245 nan 8.210 nan 0.000 0.409 118 M N 0.845 120.461 119.600 0.027 0.000 2.082 118 M HA -0.252 4.227 4.480 -0.001 0.000 0.258 118 M C 2.197 178.518 176.300 0.035 0.000 1.069 118 M CA 2.083 57.390 55.300 0.012 0.000 1.102 118 M CB 0.004 32.609 32.600 0.008 0.000 1.336 118 M HN 0.094 nan 8.290 nan 0.000 0.404 119 I N 0.112 120.717 120.570 0.058 0.000 2.353 119 I HA -0.082 4.088 4.170 -0.001 0.000 0.248 119 I C 2.668 178.858 176.117 0.122 0.000 1.119 119 I CA 1.420 62.816 61.300 0.159 0.000 1.417 119 I CB -2.300 35.776 38.000 0.128 0.000 1.078 119 I HN 0.434 nan 8.210 nan 0.000 0.421 120 G N 1.347 110.164 108.800 0.028 0.000 2.433 120 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 120 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 120 G C 1.708 176.550 174.900 -0.096 0.000 1.186 120 G CA 1.695 46.770 45.100 -0.042 0.000 0.779 120 G HN 0.462 nan 8.290 nan 0.000 0.543 121 T N -0.997 113.547 114.554 -0.016 0.000 2.904 121 T HA 0.106 4.455 4.350 -0.001 0.000 0.267 121 T C 2.422 177.119 174.700 -0.005 0.000 1.059 121 T CA 1.454 63.576 62.100 0.037 0.000 1.137 121 T CB -0.488 68.551 68.868 0.286 0.000 0.879 121 T HN 0.257 nan 8.240 nan 0.000 0.467 122 G N 1.731 110.540 108.800 0.016 0.000 2.446 122 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 122 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 122 G C 1.428 176.286 174.900 -0.071 0.000 1.168 122 G CA 0.993 46.131 45.100 0.064 0.000 0.771 122 G HN 0.465 nan 8.290 nan 0.000 0.551 123 L N 0.773 121.764 121.223 -0.387 0.000 2.056 123 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 123 L C 2.943 179.561 176.870 -0.421 0.000 1.078 123 L CA 1.312 55.690 54.840 -0.770 0.000 0.749 123 L CB -0.500 41.181 42.059 -0.630 0.000 0.901 123 L HN 0.082 nan 8.230 nan 0.000 0.433 124 V N 0.107 119.764 119.914 -0.429 0.000 2.332 124 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 124 V C 2.577 178.363 176.094 -0.513 0.000 1.055 124 V CA 1.867 63.797 62.300 -0.618 0.000 1.038 124 V CB -1.618 29.521 31.823 -1.141 0.000 0.651 124 V HN 0.639 nan 8.190 nan 0.000 0.450 125 G N -0.608 108.045 108.800 -0.245 0.000 2.402 125 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.216 125 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.216 125 G C 1.695 176.759 174.900 0.273 0.000 1.162 125 G CA 0.813 46.007 45.100 0.157 0.000 0.777 125 G HN 0.615 nan 8.290 nan 0.000 0.539 126 A N 0.086 123.095 122.820 0.316 0.000 2.121 126 A HA 0.238 4.557 4.320 -0.001 0.000 0.218 126 A C 2.184 179.792 177.584 0.039 0.000 1.154 126 A CA 0.851 53.045 52.037 0.263 0.000 0.679 126 A CB -0.189 18.969 19.000 0.263 0.000 0.795 126 A HN 0.378 nan 8.150 nan 0.000 0.458 127 L N -1.076 120.116 121.223 -0.051 0.000 2.590 127 L HA 0.081 4.420 4.340 -0.001 0.000 0.227 127 L C 0.361 177.201 176.870 -0.050 0.000 1.099 127 L CA -0.151 54.646 54.840 -0.071 0.000 0.872 127 L CB -0.144 41.822 42.059 -0.155 0.000 1.088 127 L HN 0.067 nan 8.230 nan 0.000 0.479 128 T N 0.881 115.406 114.554 -0.049 0.000 2.928 128 T HA 0.016 4.365 4.350 -0.001 0.000 0.305 128 T C 1.165 175.879 174.700 0.023 0.000 1.035 128 T CA 0.260 62.372 62.100 0.021 0.000 1.145 128 T CB 1.081 70.035 68.868 0.144 0.000 0.963 128 T HN 0.203 nan 8.240 nan 0.000 0.545 129 K N 1.438 121.886 120.400 0.081 0.000 2.361 129 K HA 0.119 4.438 4.320 -0.001 0.000 0.196 129 K C 0.303 176.965 176.600 0.103 0.000 1.039 129 K CA 0.240 56.590 56.287 0.104 0.000 1.001 129 K CB 0.456 33.009 32.500 0.089 0.000 0.795 129 K HN 0.315 nan 8.250 nan 0.000 0.495 130 V N 2.761 122.738 119.914 0.105 0.000 2.389 130 V HA -0.040 4.079 4.120 -0.001 0.000 0.264 130 V C 0.864 176.995 176.094 0.063 0.000 1.049 130 V CA -0.279 62.043 62.300 0.037 0.000 0.932 130 V CB 0.290 32.047 31.823 -0.109 0.000 1.011 130 V HN 0.187 nan 8.190 nan 0.000 0.475 131 Y N 4.814 125.085 120.300 -0.048 0.000 2.040 131 Y HA -0.326 4.223 4.550 -0.001 0.000 0.275 131 Y C 2.729 178.613 175.900 -0.026 0.000 1.171 131 Y CA 2.297 60.350 58.100 -0.079 0.000 1.123 131 Y CB -0.590 37.918 38.460 0.081 0.000 0.963 131 Y HN 0.753 nan 8.280 nan 0.000 0.493 132 S N -0.925 114.890 115.700 0.192 0.000 2.382 132 S HA -0.231 4.238 4.470 -0.001 0.000 0.228 132 S C 1.911 176.711 174.600 0.333 0.000 1.027 132 S CA 1.431 59.762 58.200 0.219 0.000 0.991 132 S CB -1.189 62.036 63.200 0.042 0.000 0.823 132 S HN 0.427 nan 8.310 nan 0.000 0.469 133 Y N 2.361 122.772 120.300 0.186 0.000 2.421 133 Y HA 0.176 4.725 4.550 -0.001 0.000 0.292 133 Y C 2.557 178.596 175.900 0.232 0.000 1.136 133 Y CA -0.050 58.148 58.100 0.164 0.000 1.255 133 Y CB -0.728 37.838 38.460 0.176 0.000 0.991 133 Y HN 0.294 nan 8.280 nan 0.000 0.552 134 R N -1.091 119.585 120.500 0.293 0.000 2.120 134 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 134 R C 1.725 178.154 176.300 0.215 0.000 1.123 134 R CA 1.585 57.797 56.100 0.185 0.000 0.975 134 R CB -0.548 29.628 30.300 -0.207 0.000 0.866 134 R HN 0.242 nan 8.270 nan 0.000 0.446 135 F N -0.404 119.774 119.950 0.380 0.000 2.456 135 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 135 F C 2.176 178.178 175.800 0.336 0.000 1.104 135 F CA 0.392 58.603 58.000 0.352 0.000 1.435 135 F CB -0.280 38.828 39.000 0.182 0.000 1.078 135 F HN -0.231 nan 8.300 nan 0.000 0.546 136 V N -1.401 118.720 119.914 0.345 0.000 2.307 136 V HA -0.275 3.844 4.120 -0.001 0.000 0.245 136 V C 2.010 178.081 176.094 -0.038 0.000 1.045 136 V CA 1.589 63.936 62.300 0.079 0.000 1.024 136 V CB -0.751 30.994 31.823 -0.131 0.000 0.651 136 V HN 0.387 nan 8.190 nan 0.000 0.449 137 W N -1.115 120.259 121.300 0.124 0.000 2.381 137 W HA -0.166 4.493 4.660 -0.001 0.000 0.301 137 W C 2.448 178.958 176.519 -0.014 0.000 1.205 137 W CA 1.163 58.529 57.345 0.034 0.000 1.285 137 W CB -0.598 28.879 29.460 0.029 0.000 1.133 137 W HN 0.367 nan 8.180 nan 0.000 0.521 138 W N 1.364 122.675 121.300 0.019 0.000 2.335 138 W HA -0.286 4.373 4.660 -0.001 0.000 0.311 138 W C 2.356 178.826 176.519 -0.081 0.000 1.213 138 W CA 3.118 60.311 57.345 -0.253 0.000 1.274 138 W CB -0.783 28.479 29.460 -0.331 0.000 1.148 138 W HN -0.124 nan 8.180 nan 0.000 0.498 139 A N 0.511 123.382 122.820 0.086 0.000 1.883 139 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 139 A C 2.040 179.483 177.584 -0.236 0.000 1.186 139 A CA 2.286 54.237 52.037 -0.144 0.000 0.624 139 A CB -1.084 17.988 19.000 0.119 0.000 0.822 139 A HN 0.436 nan 8.150 nan 0.000 0.444 140 I N -0.900 119.590 120.570 -0.132 0.000 2.252 140 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 140 I C 2.799 178.843 176.117 -0.122 0.000 1.102 140 I CA 1.397 62.630 61.300 -0.112 0.000 1.385 140 I CB -0.290 37.668 38.000 -0.070 0.000 1.064 140 I HN 0.406 nan 8.210 nan 0.000 0.414 141 S N 0.278 115.892 115.700 -0.143 0.000 2.368 141 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 141 S C 2.068 176.524 174.600 -0.240 0.000 1.030 141 S CA 2.259 60.364 58.200 -0.159 0.000 0.999 141 S CB -0.335 62.756 63.200 -0.182 0.000 0.844 141 S HN 0.431 nan 8.310 nan 0.000 0.459 142 T N 1.826 116.116 114.554 -0.441 0.000 2.821 142 T HA 0.093 4.442 4.350 -0.001 0.000 0.267 142 T C 2.059 176.627 174.700 -0.219 0.000 1.046 142 T CA 1.144 62.989 62.100 -0.425 0.000 1.139 142 T CB -0.591 67.812 68.868 -0.774 0.000 0.871 142 T HN 0.518 nan 8.240 nan 0.000 0.454 143 A N 1.459 124.164 122.820 -0.192 0.000 1.933 143 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 143 A C 2.628 180.199 177.584 -0.021 0.000 1.175 143 A CA 1.702 53.682 52.037 -0.096 0.000 0.628 143 A CB -1.005 17.937 19.000 -0.097 0.000 0.814 143 A HN 0.499 nan 8.150 nan 0.000 0.444 144 A N -0.647 122.157 122.820 -0.025 0.000 1.898 144 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 144 A C 2.264 179.920 177.584 0.120 0.000 1.181 144 A CA 1.789 53.854 52.037 0.048 0.000 0.620 144 A CB -0.517 18.495 19.000 0.019 0.000 0.819 144 A HN 0.601 nan 8.150 nan 0.000 0.442 145 M N -0.459 119.176 119.600 0.058 0.000 2.175 145 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 145 M C 1.764 178.123 176.300 0.099 0.000 1.063 145 M CA 1.534 56.896 55.300 0.103 0.000 1.119 145 M CB -0.277 32.361 32.600 0.064 0.000 1.377 145 M HN 0.416 nan 8.290 nan 0.000 0.415 146 L N -0.833 120.432 121.223 0.069 0.000 2.141 146 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 146 L C 2.526 179.471 176.870 0.124 0.000 1.094 146 L CA 1.116 56.003 54.840 0.078 0.000 0.763 146 L CB -1.004 41.083 42.059 0.046 0.000 0.908 146 L HN 0.366 nan 8.230 nan 0.000 0.437 147 Y N 1.047 121.365 120.300 0.030 0.000 2.145 147 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 147 Y C 2.354 178.307 175.900 0.087 0.000 1.145 147 Y CA 1.426 59.550 58.100 0.040 0.000 1.148 147 Y CB -0.232 38.226 38.460 -0.003 0.000 0.981 147 Y HN -0.013 nan 8.280 nan 0.000 0.507 148 I N -0.073 120.469 120.570 -0.048 0.000 2.163 148 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 148 I C 2.385 178.369 176.117 -0.220 0.000 1.085 148 I CA 1.550 62.748 61.300 -0.170 0.000 1.347 148 I CB -0.520 37.479 38.000 -0.002 0.000 1.044 148 I HN 0.265 nan 8.210 nan 0.000 0.408 149 L N -0.736 120.425 121.223 -0.105 0.000 2.083 149 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 149 L C 2.692 179.565 176.870 0.006 0.000 1.083 149 L CA 1.452 56.236 54.840 -0.095 0.000 0.752 149 L CB -0.801 41.236 42.059 -0.037 0.000 0.899 149 L HN 0.266 nan 8.230 nan 0.000 0.433 150 Y N 0.478 120.752 120.300 -0.044 0.000 2.145 150 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 150 Y C 2.481 178.439 175.900 0.097 0.000 1.145 150 Y CA 1.761 59.924 58.100 0.106 0.000 1.148 150 Y CB -0.237 38.228 38.460 0.008 0.000 0.981 150 Y HN -0.188 nan 8.280 nan 0.000 0.507 151 V N -0.131 119.781 119.914 -0.004 0.000 2.287 151 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 151 V C 2.327 178.322 176.094 -0.165 0.000 1.053 151 V CA 1.797 64.032 62.300 -0.108 0.000 1.027 151 V CB -0.802 30.810 31.823 -0.351 0.000 0.646 151 V HN 0.371 nan 8.190 nan 0.000 0.447 152 L N -1.322 119.717 121.223 -0.307 0.000 2.083 152 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 152 L C 2.050 178.941 176.870 0.035 0.000 1.083 152 L CA 1.970 56.623 54.840 -0.311 0.000 0.752 152 L CB -0.877 40.983 42.059 -0.332 0.000 0.899 152 L HN 0.362 nan 8.230 nan 0.000 0.433 153 F N -1.950 117.906 119.950 -0.157 0.000 2.179 153 F HA -0.150 4.376 4.527 -0.001 0.000 0.292 153 F C 2.063 177.648 175.800 -0.358 0.000 1.089 153 F CA 1.169 59.020 58.000 -0.247 0.000 1.295 153 F CB -0.040 38.761 39.000 -0.332 0.000 1.041 153 F HN -0.027 nan 8.300 nan 0.000 0.487 154 F N -0.263 119.561 119.950 -0.210 0.000 2.220 154 F HA 0.179 4.705 4.527 -0.001 0.000 0.290 154 F C 2.485 178.210 175.800 -0.124 0.000 1.080 154 F CA 1.127 58.958 58.000 -0.281 0.000 1.318 154 F CB -1.203 37.473 39.000 -0.540 0.000 1.063 154 F HN -0.036 nan 8.300 nan 0.000 0.498 155 G N -0.044 108.845 108.800 0.149 0.000 2.556 155 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 155 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 155 G C 1.524 176.551 174.900 0.211 0.000 1.258 155 G CA 0.568 45.785 45.100 0.197 0.000 0.811 155 G HN 0.110 nan 8.290 nan 0.000 0.557 156 F N 1.783 121.690 119.950 -0.071 0.000 2.063 156 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 156 F C 3.209 178.841 175.800 -0.279 0.000 1.109 156 F CA 1.682 59.557 58.000 -0.208 0.000 1.212 156 F CB -1.246 37.668 39.000 -0.143 0.000 0.973 156 F HN 0.078 nan 8.300 nan 0.000 0.480 157 T N -1.183 113.494 114.554 0.205 0.000 2.721 157 T HA -0.269 4.081 4.350 -0.001 0.000 0.268 157 T C 2.313 176.985 174.700 -0.045 0.000 1.038 157 T CA 1.724 63.929 62.100 0.174 0.000 1.145 157 T CB -0.691 68.119 68.868 -0.098 0.000 0.858 157 T HN 0.275 nan 8.240 nan 0.000 0.459 158 S N 0.358 116.015 115.700 -0.073 0.000 2.368 158 S HA -0.082 4.387 4.470 -0.001 0.000 0.225 158 S C 2.044 176.585 174.600 -0.098 0.000 1.030 158 S CA 1.327 59.483 58.200 -0.074 0.000 0.999 158 S CB -0.198 62.983 63.200 -0.033 0.000 0.844 158 S HN 0.446 nan 8.310 nan 0.000 0.459 159 K N 0.203 120.514 120.400 -0.148 0.000 2.296 159 K HA 0.189 4.508 4.320 -0.001 0.000 0.200 159 K C 1.816 178.276 176.600 -0.233 0.000 1.048 159 K CA 0.719 56.887 56.287 -0.198 0.000 0.966 159 K CB -0.226 32.109 32.500 -0.274 0.000 0.754 159 K HN 0.399 nan 8.250 nan 0.000 0.466 160 A N 0.833 123.486 122.820 -0.280 0.000 2.209 160 A HA -0.062 4.258 4.320 -0.001 0.000 0.212 160 A C 1.214 178.731 177.584 -0.111 0.000 1.158 160 A CA 0.920 52.809 52.037 -0.247 0.000 0.742 160 A CB -0.074 18.766 19.000 -0.266 0.000 0.790 160 A HN 0.184 nan 8.150 nan 0.000 0.472 161 E N 0.126 120.268 120.200 -0.096 0.000 2.481 161 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 161 E C 1.705 178.268 176.600 -0.061 0.000 1.047 161 E CA 0.983 57.345 56.400 -0.063 0.000 0.867 161 E CB -0.154 29.511 29.700 -0.057 0.000 0.858 161 E HN 0.737 nan 8.360 nan 0.000 0.513 162 S N -0.908 114.745 115.700 -0.078 0.000 2.556 162 S HA 0.174 4.643 4.470 -0.001 0.000 0.216 162 S C 1.006 175.570 174.600 -0.061 0.000 0.970 162 S CA -0.272 57.889 58.200 -0.065 0.000 0.912 162 S CB 0.219 63.375 63.200 -0.074 0.000 0.790 162 S HN -0.079 nan 8.310 nan 0.000 0.504 163 M N 1.807 121.366 119.600 -0.067 0.000 2.513 163 M HA 0.517 4.996 4.480 -0.001 0.000 0.291 163 M C 0.454 176.733 176.300 -0.036 0.000 1.190 163 M CA -0.489 54.779 55.300 -0.053 0.000 0.960 163 M CB 0.273 32.834 32.600 -0.066 0.000 1.517 163 M HN 0.042 nan 8.290 nan 0.000 0.499 164 R N 1.744 122.229 120.500 -0.026 0.000 2.641 164 R HA 0.196 4.535 4.340 -0.001 0.000 0.269 164 R C -1.492 174.797 176.300 -0.019 0.000 1.074 164 R CA -1.443 54.644 56.100 -0.020 0.000 1.133 164 R CB -0.200 30.091 30.300 -0.016 0.000 1.029 164 R HN 0.390 nan 8.270 nan 0.000 0.488 165 P HA -0.242 nan 4.420 nan 0.000 0.217 165 P C 0.933 178.224 177.300 -0.015 0.000 1.151 165 P CA 1.374 64.464 63.100 -0.016 0.000 0.849 165 P CB 0.389 32.078 31.700 -0.018 0.000 0.787 166 E N 0.646 120.835 120.200 -0.018 0.000 2.085 166 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 166 E C 1.891 178.479 176.600 -0.021 0.000 0.994 166 E CA 1.406 57.793 56.400 -0.022 0.000 0.801 166 E CB -1.360 28.326 29.700 -0.023 0.000 0.743 166 E HN 0.062 nan 8.360 nan 0.000 0.453 167 V N 0.736 120.641 119.914 -0.016 0.000 2.488 167 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 167 V C 2.424 178.533 176.094 0.026 0.000 1.046 167 V CA 1.518 63.810 62.300 -0.013 0.000 1.053 167 V CB -0.830 30.981 31.823 -0.021 0.000 0.679 167 V HN 0.438 nan 8.190 nan 0.000 0.458 168 A N 0.940 123.774 122.820 0.023 0.000 1.898 168 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 168 A C 2.535 180.165 177.584 0.077 0.000 1.181 168 A CA 2.117 54.195 52.037 0.068 0.000 0.620 168 A CB -0.688 18.326 19.000 0.023 0.000 0.819 168 A HN 0.658 nan 8.150 nan 0.000 0.442 169 S N -1.037 114.673 115.700 0.017 0.000 2.383 169 S HA -0.126 4.343 4.470 -0.001 0.000 0.227 169 S C 1.817 176.396 174.600 -0.035 0.000 1.026 169 S CA 1.801 59.992 58.200 -0.015 0.000 0.981 169 S CB -1.039 62.146 63.200 -0.026 0.000 0.818 169 S HN 0.457 nan 8.310 nan 0.000 0.472 170 T N 1.821 116.359 114.554 -0.028 0.000 2.777 170 T HA 0.059 4.408 4.350 -0.001 0.000 0.266 170 T C 1.278 175.936 174.700 -0.071 0.000 1.040 170 T CA 1.272 63.330 62.100 -0.070 0.000 1.141 170 T CB -0.530 68.286 68.868 -0.088 0.000 0.868 170 T HN 0.482 nan 8.240 nan 0.000 0.444 171 F N 3.458 123.343 119.950 -0.109 0.000 2.134 171 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 171 F C 2.260 178.021 175.800 -0.066 0.000 1.097 171 F CA 1.330 59.282 58.000 -0.080 0.000 1.264 171 F CB -0.409 38.564 39.000 -0.045 0.000 1.001 171 F HN 0.086 nan 8.300 nan 0.000 0.479 172 K N 0.291 120.485 120.400 -0.342 0.000 2.044 172 K HA -0.165 4.154 4.320 -0.001 0.000 0.210 172 K C 1.849 178.247 176.600 -0.337 0.000 1.049 172 K CA 2.279 58.334 56.287 -0.387 0.000 0.927 172 K CB -1.376 31.027 32.500 -0.161 0.000 0.713 172 K HN 0.281 nan 8.250 nan 0.000 0.443 173 V N 2.287 122.062 119.914 -0.232 0.000 2.295 173 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 173 V C 2.594 178.563 176.094 -0.207 0.000 1.049 173 V CA 1.744 63.937 62.300 -0.178 0.000 1.024 173 V CB -0.511 31.228 31.823 -0.140 0.000 0.648 173 V HN 0.304 nan 8.190 nan 0.000 0.447 174 L N -0.379 120.674 121.223 -0.283 0.000 2.056 174 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 174 L C 2.767 179.523 176.870 -0.190 0.000 1.078 174 L CA 1.822 56.491 54.840 -0.285 0.000 0.749 174 L CB -0.670 41.135 42.059 -0.424 0.000 0.901 174 L HN 0.301 nan 8.230 nan 0.000 0.433 175 R N 0.850 121.087 120.500 -0.439 0.000 2.073 175 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 175 R C 1.917 178.080 176.300 -0.228 0.000 1.134 175 R CA 2.064 57.895 56.100 -0.448 0.000 0.952 175 R CB -0.319 29.455 30.300 -0.878 0.000 0.850 175 R HN 0.499 nan 8.270 nan 0.000 0.433 176 N N -0.335 118.248 118.700 -0.195 0.000 2.084 176 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 176 N C 1.849 177.335 175.510 -0.040 0.000 1.030 176 N CA 1.413 54.408 53.050 -0.091 0.000 0.849 176 N CB -0.020 38.420 38.487 -0.078 0.000 1.012 176 N HN 0.018 nan 8.380 nan 0.000 0.423 177 V N 1.219 121.122 119.914 -0.018 0.000 2.332 177 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 177 V C 2.200 178.365 176.094 0.118 0.000 1.055 177 V CA 1.788 64.128 62.300 0.066 0.000 1.038 177 V CB -0.839 31.048 31.823 0.108 0.000 0.651 177 V HN 0.418 nan 8.190 nan 0.000 0.450 178 T N -0.151 114.443 114.554 0.066 0.000 2.708 178 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 178 T C 1.973 176.609 174.700 -0.107 0.000 1.037 178 T CA 1.638 63.703 62.100 -0.059 0.000 1.146 178 T CB -0.284 68.397 68.868 -0.311 0.000 0.865 178 T HN 0.274 nan 8.240 nan 0.000 0.435 179 V N 1.359 121.206 119.914 -0.111 0.000 2.287 179 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 179 V C 2.686 178.806 176.094 0.043 0.000 1.053 179 V CA 1.461 63.722 62.300 -0.065 0.000 1.027 179 V CB -0.709 31.060 31.823 -0.091 0.000 0.646 179 V HN 0.319 nan 8.190 nan 0.000 0.447 180 V N -0.387 119.559 119.914 0.053 0.000 2.307 180 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 180 V C 2.260 178.445 176.094 0.151 0.000 1.045 180 V CA 1.940 64.287 62.300 0.078 0.000 1.024 180 V CB -0.533 31.322 31.823 0.053 0.000 0.651 180 V HN 0.423 nan 8.190 nan 0.000 0.449 181 L N -1.837 119.524 121.223 0.229 0.000 2.027 181 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 181 L C 2.517 179.681 176.870 0.490 0.000 1.074 181 L CA 1.802 56.834 54.840 0.319 0.000 0.745 181 L CB -0.627 41.667 42.059 0.391 0.000 0.898 181 L HN 0.381 nan 8.230 nan 0.000 0.433 182 W N 0.396 121.806 121.300 0.184 0.000 2.358 182 W HA -0.143 4.516 4.660 -0.001 0.000 0.303 182 W C 2.913 179.538 176.519 0.178 0.000 1.208 182 W CA 1.111 58.551 57.345 0.158 0.000 1.274 182 W CB -1.091 28.355 29.460 -0.023 0.000 1.138 182 W HN 0.020 nan 8.180 nan 0.000 0.515 183 S N 0.044 115.944 115.700 0.333 0.000 2.419 183 S HA -0.183 4.287 4.470 -0.001 0.000 0.235 183 S C 1.985 176.707 174.600 0.203 0.000 1.019 183 S CA 1.425 59.750 58.200 0.209 0.000 0.982 183 S CB -0.689 62.587 63.200 0.127 0.000 0.789 183 S HN 0.269 nan 8.310 nan 0.000 0.490 184 A N 0.105 123.043 122.820 0.197 0.000 1.968 184 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 184 A C 1.746 179.402 177.584 0.119 0.000 1.169 184 A CA 0.879 52.977 52.037 0.101 0.000 0.638 184 A CB -0.738 18.254 19.000 -0.013 0.000 0.812 184 A HN 0.515 nan 8.150 nan 0.000 0.446 185 Y N 0.781 121.150 120.300 0.115 0.000 2.128 185 Y HA -0.151 4.398 4.550 -0.001 0.000 0.284 185 Y C 0.029 176.126 175.900 0.329 0.000 1.154 185 Y CA 2.202 60.420 58.100 0.196 0.000 1.149 185 Y CB -1.322 37.107 38.460 -0.051 0.000 0.976 185 Y HN 0.353 nan 8.280 nan 0.000 0.505 186 P HA -0.119 nan 4.420 nan 0.000 0.218 186 P C 1.662 179.386 177.300 0.706 0.000 1.149 186 P CA 1.595 65.040 63.100 0.575 0.000 0.817 186 P CB 0.008 31.886 31.700 0.297 0.000 0.785 187 V N 0.274 120.450 119.914 0.437 0.000 2.358 187 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 187 V C 2.865 179.101 176.094 0.236 0.000 1.047 187 V CA 1.505 63.991 62.300 0.310 0.000 1.035 187 V CB -1.148 30.783 31.823 0.181 0.000 0.658 187 V HN -0.067 nan 8.190 nan 0.000 0.452 188 V N -1.160 118.854 119.914 0.168 0.000 2.343 188 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 188 V C 2.012 178.217 176.094 0.186 0.000 1.051 188 V CA 2.399 64.690 62.300 -0.014 0.000 1.036 188 V CB -0.758 30.805 31.823 -0.433 0.000 0.654 188 V HN 0.754 nan 8.190 nan 0.000 0.451 189 W N 0.042 121.512 121.300 0.283 0.000 2.355 189 W HA -0.210 4.449 4.660 -0.001 0.000 0.309 189 W C 2.252 178.896 176.519 0.208 0.000 1.206 189 W CA 1.607 59.193 57.345 0.401 0.000 1.284 189 W CB -0.201 29.623 29.460 0.608 0.000 1.145 189 W HN 0.171 nan 8.180 nan 0.000 0.502 190 L N 1.327 122.892 121.223 0.571 0.000 2.042 190 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 190 L C 2.221 179.187 176.870 0.161 0.000 1.076 190 L CA 2.317 57.298 54.840 0.234 0.000 0.749 190 L CB -0.903 41.118 42.059 -0.063 0.000 0.893 190 L HN 0.313 nan 8.230 nan 0.000 0.432 191 I N -4.072 116.569 120.570 0.118 0.000 3.883 191 I HA 0.358 4.527 4.170 -0.001 0.000 0.326 191 I C 1.181 177.326 176.117 0.047 0.000 1.283 191 I CA 0.202 61.541 61.300 0.066 0.000 1.161 191 I CB -0.702 37.319 38.000 0.034 0.000 1.012 191 I HN 0.109 nan 8.210 nan 0.000 0.421 192 G N 0.706 109.529 108.800 0.038 0.000 2.641 192 G HA2 0.216 4.176 3.960 -0.001 0.000 0.239 192 G HA3 0.216 4.176 3.960 -0.001 0.000 0.239 192 G C 0.537 175.436 174.900 -0.002 0.000 1.402 192 G CA 0.089 45.192 45.100 0.006 0.000 1.046 192 G HN 0.123 nan 8.290 nan 0.000 0.565 193 S N -0.246 115.456 115.700 0.002 0.000 2.400 193 S HA -0.096 4.373 4.470 -0.001 0.000 0.232 193 S C 2.152 176.725 174.600 -0.045 0.000 1.025 193 S CA 1.747 59.950 58.200 0.005 0.000 0.993 193 S CB -0.165 63.058 63.200 0.038 0.000 0.808 193 S HN 0.565 nan 8.310 nan 0.000 0.478 194 E N 0.487 120.509 120.200 -0.297 0.000 2.285 194 E HA 0.159 4.509 4.350 -0.001 0.000 0.194 194 E C 1.510 177.600 176.600 -0.851 0.000 0.997 194 E CA 0.688 56.660 56.400 -0.713 0.000 0.845 194 E CB -0.243 28.480 29.700 -1.629 0.000 0.782 194 E HN 0.467 nan 8.360 nan 0.000 0.491 195 G N -0.245 108.281 108.800 -0.458 0.000 3.345 195 G HA2 0.360 4.320 3.960 -0.001 0.000 0.202 195 G HA3 0.360 4.320 3.960 -0.001 0.000 0.202 195 G C 1.101 176.196 174.900 0.326 0.000 1.740 195 G CA 0.035 45.091 45.100 -0.072 0.000 0.806 195 G HN 0.179 nan 8.290 nan 0.000 0.718 196 A N -0.686 122.344 122.820 0.350 0.000 2.125 196 A HA 0.340 4.659 4.320 -0.001 0.000 0.219 196 A C 2.063 179.790 177.584 0.239 0.000 1.156 196 A CA 1.872 54.088 52.037 0.298 0.000 0.671 196 A CB -1.039 18.043 19.000 0.137 0.000 0.794 196 A HN 2.271 nan 8.150 nan 0.000 0.459 197 G N -1.142 107.762 108.800 0.174 0.000 2.249 197 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.273 197 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.273 197 G C 0.615 175.561 174.900 0.076 0.000 1.036 197 G CA 0.654 45.822 45.100 0.114 0.000 0.824 197 G HN 0.503 nan 8.290 nan 0.000 0.504 198 I N -0.896 119.711 120.570 0.062 0.000 2.385 198 I HA 0.032 4.201 4.170 -0.001 0.000 0.244 198 I C 1.386 177.515 176.117 0.020 0.000 1.089 198 I CA 0.574 61.897 61.300 0.037 0.000 1.410 198 I CB -0.094 37.923 38.000 0.028 0.000 1.117 198 I HN 0.071 nan 8.210 nan 0.000 0.429 199 V N 4.184 124.105 119.914 0.011 0.000 2.432 199 V HA 0.167 4.286 4.120 -0.001 0.000 0.271 199 V C -1.919 174.178 176.094 0.005 0.000 1.046 199 V CA -1.513 60.783 62.300 -0.006 0.000 0.945 199 V CB 0.312 32.114 31.823 -0.035 0.000 0.992 199 V HN 0.123 nan 8.190 nan 0.000 0.471 200 P HA 0.020 nan 4.420 nan 0.000 0.270 200 P C 0.795 178.122 177.300 0.045 0.000 1.223 200 P CA -0.354 62.763 63.100 0.029 0.000 0.785 200 P CB 1.156 32.876 31.700 0.033 0.000 0.923 201 L N 2.751 124.017 121.223 0.072 0.000 2.043 201 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 201 L C 2.317 179.279 176.870 0.154 0.000 1.075 201 L CA 2.224 57.139 54.840 0.124 0.000 0.752 201 L CB -1.504 40.641 42.059 0.143 0.000 0.891 201 L HN 0.498 nan 8.230 nan 0.000 0.432 202 N N 0.057 118.849 118.700 0.154 0.000 2.069 202 N HA -0.265 4.475 4.740 -0.001 0.000 0.191 202 N C 1.952 177.559 175.510 0.162 0.000 1.031 202 N CA 2.483 55.666 53.050 0.223 0.000 0.852 202 N CB -0.830 37.781 38.487 0.207 0.000 1.018 202 N HN 0.521 nan 8.380 nan 0.000 0.423 203 I N 1.287 121.887 120.570 0.051 0.000 2.252 203 I HA -0.180 3.989 4.170 -0.001 0.000 0.245 203 I C 2.785 178.817 176.117 -0.142 0.000 1.102 203 I CA 1.188 62.440 61.300 -0.080 0.000 1.385 203 I CB -0.346 37.618 38.000 -0.060 0.000 1.064 203 I HN 0.292 nan 8.210 nan 0.000 0.414 204 E N 0.862 121.021 120.200 -0.068 0.000 2.118 204 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 204 E C 1.962 178.525 176.600 -0.061 0.000 0.992 204 E CA 1.941 58.272 56.400 -0.114 0.000 0.804 204 E CB 0.036 29.727 29.700 -0.015 0.000 0.741 204 E HN 0.362 nan 8.360 nan 0.000 0.458 205 T N 1.548 116.149 114.554 0.079 0.000 2.821 205 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 205 T C 1.755 176.485 174.700 0.051 0.000 1.046 205 T CA 1.145 63.352 62.100 0.178 0.000 1.139 205 T CB -0.290 68.722 68.868 0.239 0.000 0.871 205 T HN 0.226 nan 8.240 nan 0.000 0.454 206 L N 1.219 122.267 121.223 -0.291 0.000 2.017 206 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 206 L C 2.068 178.711 176.870 -0.379 0.000 1.073 206 L CA 1.699 56.110 54.840 -0.716 0.000 0.745 206 L CB -0.904 40.400 42.059 -1.259 0.000 0.894 206 L HN 0.229 nan 8.230 nan 0.000 0.432 207 L N -1.645 119.392 121.223 -0.310 0.000 2.017 207 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 207 L C 2.519 179.288 176.870 -0.170 0.000 1.073 207 L CA 1.160 55.830 54.840 -0.282 0.000 0.745 207 L CB -0.775 41.061 42.059 -0.372 0.000 0.894 207 L HN 0.207 nan 8.230 nan 0.000 0.432 208 F N 0.626 120.545 119.950 -0.052 0.000 2.171 208 F HA -0.237 4.290 4.527 -0.001 0.000 0.300 208 F C 2.591 178.475 175.800 0.140 0.000 1.090 208 F CA 1.649 59.675 58.000 0.043 0.000 1.293 208 F CB -0.746 38.364 39.000 0.184 0.000 1.013 208 F HN 0.162 nan 8.300 nan 0.000 0.486 209 M N -1.163 118.633 119.600 0.327 0.000 2.175 209 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 209 M C 1.657 178.028 176.300 0.118 0.000 1.063 209 M CA 1.757 57.215 55.300 0.264 0.000 1.119 209 M CB -1.116 31.604 32.600 0.200 0.000 1.377 209 M HN -0.122 nan 8.290 nan 0.000 0.415 210 V N 1.082 121.016 119.914 0.034 0.000 2.358 210 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 210 V C 2.550 178.668 176.094 0.040 0.000 1.047 210 V CA 1.696 63.996 62.300 -0.001 0.000 1.035 210 V CB -0.773 31.004 31.823 -0.077 0.000 0.658 210 V HN 0.577 nan 8.190 nan 0.000 0.452 211 L N -0.439 120.800 121.223 0.028 0.000 2.044 211 L HA -0.121 4.218 4.340 -0.001 0.000 0.205 211 L C 2.403 179.405 176.870 0.220 0.000 1.075 211 L CA 1.438 56.296 54.840 0.031 0.000 0.747 211 L CB -0.722 41.143 42.059 -0.322 0.000 0.903 211 L HN 0.299 nan 8.230 nan 0.000 0.435 212 D N -0.129 120.456 120.400 0.308 0.000 2.097 212 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 212 D C 2.344 178.789 176.300 0.241 0.000 0.989 212 D CA 1.217 55.436 54.000 0.365 0.000 0.827 212 D CB -0.241 40.851 40.800 0.486 0.000 0.966 212 D HN 0.077 nan 8.370 nan 0.000 0.456 213 V N 0.832 120.843 119.914 0.161 0.000 2.343 213 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 213 V C 2.536 178.723 176.094 0.155 0.000 1.051 213 V CA 1.657 64.026 62.300 0.115 0.000 1.036 213 V CB -0.528 31.326 31.823 0.051 0.000 0.654 213 V HN 0.126 nan 8.190 nan 0.000 0.451 214 S N 0.232 116.024 115.700 0.153 0.000 2.368 214 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 214 S C 2.116 176.860 174.600 0.239 0.000 1.030 214 S CA 1.381 59.684 58.200 0.170 0.000 0.999 214 S CB -0.427 62.854 63.200 0.136 0.000 0.844 214 S HN 0.649 nan 8.310 nan 0.000 0.459 215 A N 0.729 123.704 122.820 0.258 0.000 2.119 215 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 215 A C 1.937 179.669 177.584 0.248 0.000 1.153 215 A CA 1.010 53.223 52.037 0.294 0.000 0.692 215 A CB -0.062 19.112 19.000 0.290 0.000 0.799 215 A HN 0.419 nan 8.150 nan 0.000 0.458 216 K N -1.521 119.032 120.400 0.256 0.000 2.309 216 K HA 0.176 4.495 4.320 -0.001 0.000 0.210 216 K C 1.665 178.505 176.600 0.401 0.000 1.114 216 K CA 0.800 57.248 56.287 0.269 0.000 0.912 216 K CB 0.020 32.663 32.500 0.237 0.000 1.198 216 K HN 0.141 nan 8.250 nan 0.000 0.471 217 V N 1.256 121.377 119.914 0.344 0.000 2.488 217 V HA -0.085 4.035 4.120 -0.001 0.000 0.246 217 V C 2.240 178.574 176.094 0.399 0.000 1.046 217 V CA 2.135 64.669 62.300 0.391 0.000 1.053 217 V CB -0.671 31.253 31.823 0.169 0.000 0.679 217 V HN 0.512 nan 8.190 nan 0.000 0.458 218 G N -0.385 108.594 108.800 0.298 0.000 2.433 218 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.216 218 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.216 218 G C 1.571 176.637 174.900 0.277 0.000 1.186 218 G CA 1.080 46.328 45.100 0.246 0.000 0.779 218 G HN 0.449 nan 8.290 nan 0.000 0.543 219 F N 2.422 122.465 119.950 0.155 0.000 2.095 219 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 219 F C 2.604 178.442 175.800 0.064 0.000 1.104 219 F CA 1.919 59.985 58.000 0.110 0.000 1.232 219 F CB -0.521 38.563 39.000 0.140 0.000 0.987 219 F HN 0.123 nan 8.300 nan 0.000 0.475 220 G N 0.612 109.666 108.800 0.422 0.000 2.418 220 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 220 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 220 G C 1.788 176.621 174.900 -0.113 0.000 1.158 220 G CA 1.067 46.180 45.100 0.022 0.000 0.771 220 G HN 0.440 nan 8.290 nan 0.000 0.545 221 L N 0.103 121.479 121.223 0.255 0.000 2.042 221 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 221 L C 2.890 179.796 176.870 0.060 0.000 1.076 221 L CA 0.903 55.900 54.840 0.260 0.000 0.749 221 L CB -0.412 41.827 42.059 0.300 0.000 0.893 221 L HN 0.228 nan 8.230 nan 0.000 0.432 222 I N -0.626 119.935 120.570 -0.015 0.000 2.163 222 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 222 I C 2.505 178.502 176.117 -0.199 0.000 1.081 222 I CA 1.098 62.336 61.300 -0.103 0.000 1.353 222 I CB -0.273 37.634 38.000 -0.154 0.000 1.054 222 I HN 0.218 nan 8.210 nan 0.000 0.407 223 L N 0.874 121.906 121.223 -0.318 0.000 2.027 223 L HA -0.130 4.210 4.340 -0.001 0.000 0.206 223 L C 2.192 178.838 176.870 -0.372 0.000 1.074 223 L CA 1.838 56.444 54.840 -0.390 0.000 0.745 223 L CB -0.437 41.341 42.059 -0.469 0.000 0.898 223 L HN 0.129 nan 8.230 nan 0.000 0.433 224 L N -0.177 120.813 121.223 -0.388 0.000 2.376 224 L HA -0.058 4.281 4.340 -0.001 0.000 0.219 224 L C 2.375 179.142 176.870 -0.172 0.000 1.133 224 L CA 0.903 55.461 54.840 -0.469 0.000 0.816 224 L CB -0.502 41.173 42.059 -0.639 0.000 0.933 224 L HN 0.415 nan 8.230 nan 0.000 0.449 225 R N -0.196 120.261 120.500 -0.070 0.000 2.317 225 R HA 0.105 4.444 4.340 -0.001 0.000 0.208 225 R C 0.826 177.139 176.300 0.022 0.000 0.914 225 R CA 0.096 56.217 56.100 0.035 0.000 1.060 225 R CB -0.122 30.218 30.300 0.067 0.000 1.015 225 R HN 0.222 nan 8.270 nan 0.000 0.498 226 S N 1.088 116.766 115.700 -0.037 0.000 2.616 226 S HA 0.236 4.705 4.470 -0.001 0.000 0.277 226 S C 0.896 175.538 174.600 0.070 0.000 1.234 226 S CA -1.092 57.093 58.200 -0.027 0.000 1.028 226 S CB 1.592 64.729 63.200 -0.104 0.000 0.988 226 S HN 0.411 nan 8.310 nan 0.000 0.522 227 R N 0.903 121.444 120.500 0.069 0.000 2.310 227 R HA 0.196 4.535 4.340 -0.001 0.000 0.202 227 R C 1.519 177.945 176.300 0.211 0.000 0.933 227 R CA 0.750 56.939 56.100 0.148 0.000 1.054 227 R CB -1.070 29.192 30.300 -0.063 0.000 0.985 227 R HN 0.701 nan 8.270 nan 0.000 0.489 228 A N 2.532 125.378 122.820 0.044 0.000 2.121 228 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 228 A C 2.122 179.634 177.584 -0.121 0.000 1.154 228 A CA 0.759 52.774 52.037 -0.036 0.000 0.679 228 A CB -0.501 18.433 19.000 -0.111 0.000 0.795 228 A HN 0.525 nan 8.150 nan 0.000 0.458 229 I N -4.911 115.541 120.570 -0.196 0.000 3.564 229 I HA 0.228 4.397 4.170 -0.001 0.000 0.294 229 I C -0.232 175.795 176.117 -0.149 0.000 1.289 229 I CA -0.271 60.755 61.300 -0.456 0.000 1.325 229 I CB -0.229 37.387 38.000 -0.640 0.000 1.039 229 I HN 0.018 nan 8.210 nan 0.000 0.474 230 F N 2.707 122.661 119.950 0.006 0.000 2.396 230 F HA 0.600 5.127 4.527 -0.000 0.000 0.343 230 F C 1.594 177.436 175.800 0.070 0.000 1.104 230 F CA -0.335 57.701 58.000 0.060 0.000 1.161 230 F CB 0.668 39.687 39.000 0.030 0.000 1.146 230 F HN -0.044 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.923 108.800 0.206 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.183 45.100 0.139 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925