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 1kme_1_B 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 0.000 174.681 174.700 -0.031 0.000 1.109 5 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 5 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 6 G N 3.464 112.217 108.800 -0.078 0.000 2.396 6 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.288 6 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.288 6 G C -0.085 174.914 174.900 0.165 0.000 0.926 6 G CA 0.729 45.817 45.100 -0.019 0.000 1.211 6 G HN 0.750 nan 8.290 nan 0.000 0.496 7 R N 0.397 121.020 120.500 0.206 0.000 2.543 7 R HA 0.202 4.540 4.340 -0.002 0.000 0.277 7 R C -1.029 175.444 176.300 0.288 0.000 1.074 7 R CA -1.382 54.844 56.100 0.210 0.000 1.076 7 R CB 0.616 31.030 30.300 0.190 0.000 0.993 7 R HN 0.090 nan 8.270 nan 0.000 0.459 8 P HA -0.263 nan 4.420 nan 0.000 0.217 8 P C 0.789 178.084 177.300 -0.009 0.000 1.151 8 P CA 1.366 64.513 63.100 0.078 0.000 0.849 8 P CB 0.150 31.897 31.700 0.078 0.000 0.787 9 E N -0.367 119.895 120.200 0.104 0.000 2.502 9 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 9 E C 1.732 178.345 176.600 0.023 0.000 1.062 9 E CA 0.325 56.800 56.400 0.125 0.000 0.867 9 E CB -1.235 28.608 29.700 0.239 0.000 0.888 9 E HN 0.550 nan 8.360 nan 0.000 0.510 10 W N 0.958 122.247 121.300 -0.018 0.000 2.374 10 W HA -0.150 4.509 4.660 -0.001 0.000 0.288 10 W C 1.410 177.863 176.519 -0.111 0.000 1.218 10 W CA 0.252 57.570 57.345 -0.045 0.000 1.245 10 W CB -0.722 28.714 29.460 -0.040 0.000 1.126 10 W HN 0.015 nan 8.180 nan 0.000 0.545 11 I N 0.963 120.750 120.570 -1.304 0.000 2.361 11 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 11 I C 2.055 177.758 176.117 -0.691 0.000 1.133 11 I CA 1.288 61.739 61.300 -1.415 0.000 1.413 11 I CB -0.804 36.142 38.000 -1.757 0.000 1.073 11 I HN 0.027 nan 8.210 nan 0.000 0.424 12 W N -0.372 120.816 121.300 -0.186 0.000 2.518 12 W HA 0.003 4.662 4.660 -0.002 0.000 0.273 12 W C 2.260 178.826 176.519 0.078 0.000 1.247 12 W CA 0.075 57.395 57.345 -0.042 0.000 1.288 12 W CB -0.358 29.090 29.460 -0.020 0.000 1.107 12 W HN 0.027 nan 8.180 nan 0.000 0.586 13 L N 0.132 121.508 121.223 0.255 0.000 2.156 13 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 13 L C 2.654 179.692 176.870 0.280 0.000 1.095 13 L CA 1.108 56.115 54.840 0.278 0.000 0.770 13 L CB -1.011 41.112 42.059 0.107 0.000 0.914 13 L HN -0.003 nan 8.230 nan 0.000 0.439 14 A N -0.052 122.896 122.820 0.215 0.000 1.929 14 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 14 A C 2.270 179.936 177.584 0.138 0.000 1.176 14 A CA 1.173 53.330 52.037 0.200 0.000 0.628 14 A CB -0.511 18.666 19.000 0.294 0.000 0.816 14 A HN 0.389 nan 8.150 nan 0.000 0.444 15 L N -0.745 120.548 121.223 0.116 0.000 2.109 15 L HA 0.010 4.349 4.340 -0.002 0.000 0.207 15 L C 2.384 179.295 176.870 0.067 0.000 1.086 15 L CA 1.291 56.195 54.840 0.107 0.000 0.760 15 L CB -0.437 41.726 42.059 0.173 0.000 0.910 15 L HN 0.398 nan 8.230 nan 0.000 0.437 16 G N -1.340 107.489 108.800 0.049 0.000 2.408 16 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.217 16 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.217 16 G C 1.412 176.141 174.900 -0.283 0.000 1.150 16 G CA 1.044 45.965 45.100 -0.298 0.000 0.776 16 G HN 0.344 nan 8.290 nan 0.000 0.542 17 T N 1.711 116.260 114.554 -0.008 0.000 2.674 17 T HA -0.014 4.334 4.350 -0.002 0.000 0.265 17 T C 2.847 177.664 174.700 0.194 0.000 1.039 17 T CA 1.596 63.741 62.100 0.074 0.000 1.150 17 T CB -0.410 68.492 68.868 0.057 0.000 0.864 17 T HN 0.352 nan 8.240 nan 0.000 0.427 18 A N 1.152 124.054 122.820 0.136 0.000 1.902 18 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 18 A C 2.308 179.937 177.584 0.075 0.000 1.181 18 A CA 1.289 53.402 52.037 0.126 0.000 0.623 18 A CB -0.837 18.215 19.000 0.087 0.000 0.818 18 A HN 0.487 nan 8.150 nan 0.000 0.443 19 L N -1.276 119.964 121.223 0.028 0.000 2.109 19 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 19 L C 2.730 179.593 176.870 -0.013 0.000 1.086 19 L CA 0.758 55.593 54.840 -0.007 0.000 0.760 19 L CB -0.487 41.559 42.059 -0.022 0.000 0.910 19 L HN 0.295 nan 8.230 nan 0.000 0.437 20 M N -0.149 119.458 119.600 0.012 0.000 2.175 20 M HA -0.068 4.411 4.480 -0.002 0.000 0.264 20 M C 2.359 178.698 176.300 0.064 0.000 1.063 20 M CA 1.735 57.070 55.300 0.059 0.000 1.119 20 M CB -1.691 30.975 32.600 0.110 0.000 1.377 20 M HN 0.287 nan 8.290 nan 0.000 0.415 21 G N 0.320 109.189 108.800 0.115 0.000 2.404 21 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.215 21 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.215 21 G C 1.534 176.334 174.900 -0.167 0.000 1.174 21 G CA 0.215 45.196 45.100 -0.198 0.000 0.780 21 G HN 0.251 nan 8.290 nan 0.000 0.537 22 L N 1.603 122.777 121.223 -0.082 0.000 2.012 22 L HA -0.026 4.313 4.340 -0.002 0.000 0.210 22 L C 3.093 179.881 176.870 -0.136 0.000 1.073 22 L CA 2.023 56.811 54.840 -0.087 0.000 0.748 22 L CB -1.621 40.400 42.059 -0.064 0.000 0.891 22 L HN 0.306 nan 8.230 nan 0.000 0.431 23 G N -1.213 107.471 108.800 -0.193 0.000 2.446 23 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 23 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 23 G C 1.577 176.152 174.900 -0.541 0.000 1.168 23 G CA 1.425 46.267 45.100 -0.430 0.000 0.771 23 G HN 0.374 nan 8.290 nan 0.000 0.551 24 T N 1.630 116.037 114.554 -0.244 0.000 2.652 24 T HA -0.096 4.252 4.350 -0.002 0.000 0.267 24 T C 2.400 177.060 174.700 -0.067 0.000 1.039 24 T CA 1.184 63.225 62.100 -0.098 0.000 1.153 24 T CB -0.330 68.484 68.868 -0.089 0.000 0.863 24 T HN 0.129 nan 8.240 nan 0.000 0.428 25 L N -0.289 120.877 121.223 -0.096 0.000 1.990 25 L HA -0.168 4.171 4.340 -0.002 0.000 0.213 25 L C 2.469 179.356 176.870 0.029 0.000 1.072 25 L CA 2.036 56.852 54.840 -0.040 0.000 0.755 25 L CB -0.793 41.236 42.059 -0.049 0.000 0.889 25 L HN 0.303 nan 8.230 nan 0.000 0.432 26 Y N 0.479 120.719 120.300 -0.100 0.000 2.165 26 Y HA -0.289 4.259 4.550 -0.002 0.000 0.286 26 Y C 2.395 178.392 175.900 0.161 0.000 1.155 26 Y CA 1.385 59.470 58.100 -0.025 0.000 1.164 26 Y CB -0.455 37.943 38.460 -0.104 0.000 0.978 26 Y HN -0.019 nan 8.280 nan 0.000 0.513 27 F N -0.391 119.511 119.950 -0.080 0.000 2.234 27 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 27 F C 2.515 178.293 175.800 -0.036 0.000 1.087 27 F CA 0.686 58.648 58.000 -0.064 0.000 1.340 27 F CB -1.246 37.814 39.000 0.100 0.000 1.031 27 F HN 0.169 nan 8.300 nan 0.000 0.500 28 L N -0.529 120.782 121.223 0.146 0.000 2.027 28 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 28 L C 2.307 179.158 176.870 -0.032 0.000 1.074 28 L CA 1.259 56.132 54.840 0.056 0.000 0.745 28 L CB -0.440 41.639 42.059 0.032 0.000 0.898 28 L HN -0.045 nan 8.230 nan 0.000 0.433 29 V N 0.226 120.114 119.914 -0.044 0.000 2.295 29 V HA -0.318 3.800 4.120 -0.002 0.000 0.246 29 V C 2.560 178.572 176.094 -0.137 0.000 1.049 29 V CA 2.073 64.335 62.300 -0.064 0.000 1.024 29 V CB -0.586 31.228 31.823 -0.015 0.000 0.648 29 V HN 0.457 nan 8.190 nan 0.000 0.447 30 K N 0.103 120.375 120.400 -0.214 0.000 2.097 30 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 30 K C 2.109 178.360 176.600 -0.583 0.000 1.049 30 K CA 1.552 57.665 56.287 -0.289 0.000 0.933 30 K CB -0.496 31.831 32.500 -0.288 0.000 0.717 30 K HN 0.511 nan 8.250 nan 0.000 0.442 31 G N 0.574 108.962 108.800 -0.687 0.000 2.421 31 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 31 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 31 G C 1.389 176.000 174.900 -0.482 0.000 1.143 31 G CA 0.265 44.724 45.100 -1.068 0.000 0.784 31 G HN 0.145 nan 8.290 nan 0.000 0.541 32 M N 1.248 120.693 119.600 -0.258 0.000 2.296 32 M HA 0.028 4.507 4.480 -0.002 0.000 0.265 32 M C 2.680 178.902 176.300 -0.130 0.000 1.064 32 M CA 1.175 56.389 55.300 -0.143 0.000 1.109 32 M CB -1.227 31.322 32.600 -0.086 0.000 1.396 32 M HN 0.275 nan 8.290 nan 0.000 0.430 33 G N -0.168 108.537 108.800 -0.159 0.000 2.511 33 G HA2 0.100 4.058 3.960 -0.002 0.000 0.217 33 G HA3 0.100 4.058 3.960 -0.002 0.000 0.217 33 G C 0.719 175.572 174.900 -0.079 0.000 1.133 33 G CA -0.085 44.956 45.100 -0.099 0.000 0.792 33 G HN 0.280 nan 8.290 nan 0.000 0.539 34 V N 1.526 121.356 119.914 -0.139 0.000 2.715 34 V HA 0.231 4.350 4.120 -0.002 0.000 0.299 34 V C 1.387 177.484 176.094 0.006 0.000 1.054 34 V CA 0.762 63.037 62.300 -0.041 0.000 1.077 34 V CB 1.629 33.393 31.823 -0.098 0.000 0.972 34 V HN 0.400 nan 8.190 nan 0.000 0.484 35 S N 1.254 117.000 115.700 0.076 0.000 2.506 35 S HA 0.074 4.542 4.470 -0.002 0.000 0.219 35 S C 0.482 175.141 174.600 0.098 0.000 1.031 35 S CA -0.189 58.051 58.200 0.067 0.000 0.911 35 S CB -0.104 63.130 63.200 0.055 0.000 0.812 35 S HN 0.797 nan 8.310 nan 0.000 0.497 36 D N 3.680 124.186 120.400 0.177 0.000 2.450 36 D HA 0.226 4.865 4.640 -0.002 0.000 0.247 36 D C -1.599 174.768 176.300 0.112 0.000 1.162 36 D CA -1.547 52.571 54.000 0.196 0.000 0.879 36 D CB 1.084 42.121 40.800 0.396 0.000 1.163 36 D HN -0.015 nan 8.370 nan 0.000 0.472 37 P HA -0.144 nan 4.420 nan 0.000 0.214 37 P C 0.783 178.106 177.300 0.038 0.000 1.163 37 P CA 1.001 64.130 63.100 0.048 0.000 0.889 37 P CB 0.141 31.864 31.700 0.037 0.000 0.790 38 D N -0.838 119.593 120.400 0.052 0.000 2.123 38 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 38 D C 1.874 178.228 176.300 0.090 0.000 0.992 38 D CA 1.513 55.540 54.000 0.046 0.000 0.833 38 D CB -0.693 40.164 40.800 0.096 0.000 0.954 38 D HN -0.009 nan 8.370 nan 0.000 0.455 39 A N 0.176 123.017 122.820 0.034 0.000 1.969 39 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 39 A C 2.102 179.799 177.584 0.188 0.000 1.169 39 A CA 1.293 53.308 52.037 -0.036 0.000 0.635 39 A CB -0.385 18.333 19.000 -0.470 0.000 0.810 39 A HN 0.192 nan 8.150 nan 0.000 0.445 40 K N -0.287 120.192 120.400 0.132 0.000 2.097 40 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 40 K C 2.171 178.839 176.600 0.112 0.000 1.050 40 K CA 1.534 57.904 56.287 0.138 0.000 0.938 40 K CB -0.130 32.403 32.500 0.054 0.000 0.718 40 K HN 0.533 nan 8.250 nan 0.000 0.442 41 K N 0.516 120.928 120.400 0.019 0.000 2.026 41 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 41 K C 1.877 178.425 176.600 -0.087 0.000 1.048 41 K CA 1.391 57.631 56.287 -0.079 0.000 0.929 41 K CB -0.117 32.261 32.500 -0.203 0.000 0.713 41 K HN -0.055 nan 8.250 nan 0.000 0.439 42 F N 0.139 120.065 119.950 -0.041 0.000 2.134 42 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 42 F C 2.023 177.741 175.800 -0.137 0.000 1.097 42 F CA 1.259 59.193 58.000 -0.110 0.000 1.264 42 F CB -0.626 38.242 39.000 -0.220 0.000 1.001 42 F HN 0.066 nan 8.300 nan 0.000 0.479 43 Y N -0.360 119.987 120.300 0.078 0.000 2.181 43 Y HA -0.189 4.360 4.550 -0.002 0.000 0.288 43 Y C 2.484 178.396 175.900 0.021 0.000 1.146 43 Y CA 1.241 59.340 58.100 -0.001 0.000 1.164 43 Y CB -1.012 37.429 38.460 -0.031 0.000 0.982 43 Y HN 0.013 nan 8.280 nan 0.000 0.515 44 A N 0.027 122.955 122.820 0.179 0.000 1.873 44 A HA -0.153 4.166 4.320 -0.002 0.000 0.215 44 A C 2.253 179.898 177.584 0.101 0.000 1.186 44 A CA 1.726 53.833 52.037 0.116 0.000 0.616 44 A CB -1.018 18.023 19.000 0.069 0.000 0.823 44 A HN 0.448 nan 8.150 nan 0.000 0.442 45 I N -0.308 120.310 120.570 0.081 0.000 2.099 45 I HA -0.245 3.924 4.170 -0.002 0.000 0.239 45 I C 2.545 178.732 176.117 0.117 0.000 1.066 45 I CA 1.926 63.278 61.300 0.086 0.000 1.324 45 I CB -0.865 37.177 38.000 0.071 0.000 1.037 45 I HN 0.261 nan 8.210 nan 0.000 0.401 46 T N -0.244 114.375 114.554 0.109 0.000 2.881 46 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 46 T C 1.809 176.617 174.700 0.181 0.000 1.068 46 T CA 1.802 63.958 62.100 0.095 0.000 1.131 46 T CB -0.364 68.458 68.868 -0.078 0.000 0.871 46 T HN 0.386 nan 8.240 nan 0.000 0.479 47 T N 2.022 116.701 114.554 0.208 0.000 2.896 47 T HA 0.081 4.430 4.350 -0.002 0.000 0.263 47 T C 1.841 176.677 174.700 0.227 0.000 1.050 47 T CA 0.369 62.654 62.100 0.309 0.000 1.140 47 T CB -0.352 68.670 68.868 0.257 0.000 0.877 47 T HN 0.126 nan 8.240 nan 0.000 0.457 48 L N 1.754 123.077 121.223 0.166 0.000 2.079 48 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 48 L C 2.347 179.311 176.870 0.157 0.000 1.081 48 L CA 1.400 56.321 54.840 0.135 0.000 0.752 48 L CB -0.832 41.291 42.059 0.106 0.000 0.896 48 L HN 0.062 nan 8.230 nan 0.000 0.433 49 V N 1.289 121.309 119.914 0.176 0.000 2.252 49 V HA -0.214 3.904 4.120 -0.002 0.000 0.249 49 V C -0.222 175.993 176.094 0.201 0.000 1.056 49 V CA 2.547 64.955 62.300 0.180 0.000 1.022 49 V CB -2.013 29.906 31.823 0.159 0.000 0.641 49 V HN 0.448 nan 8.190 nan 0.000 0.445 50 P HA -0.011 nan 4.420 nan 0.000 0.227 50 P C 1.496 178.917 177.300 0.203 0.000 1.161 50 P CA 1.676 64.899 63.100 0.204 0.000 0.788 50 P CB 0.120 31.933 31.700 0.188 0.000 0.822 51 A N 0.645 123.571 122.820 0.178 0.000 1.877 51 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 51 A C 2.335 180.059 177.584 0.233 0.000 1.186 51 A CA 1.311 53.446 52.037 0.163 0.000 0.620 51 A CB -1.517 17.549 19.000 0.110 0.000 0.822 51 A HN 0.092 nan 8.150 nan 0.000 0.443 52 I N -0.266 120.420 120.570 0.192 0.000 2.142 52 I HA -0.278 3.891 4.170 -0.002 0.000 0.240 52 I C 3.021 179.262 176.117 0.206 0.000 1.078 52 I CA 1.084 62.491 61.300 0.179 0.000 1.343 52 I CB -0.446 37.660 38.000 0.177 0.000 1.046 52 I HN 0.357 nan 8.210 nan 0.000 0.405 53 A N 0.841 123.803 122.820 0.236 0.000 1.917 53 A HA -0.298 4.021 4.320 -0.002 0.000 0.219 53 A C 2.260 180.031 177.584 0.310 0.000 1.182 53 A CA 1.817 54.021 52.037 0.279 0.000 0.633 53 A CB -1.132 18.032 19.000 0.273 0.000 0.819 53 A HN 0.490 nan 8.150 nan 0.000 0.448 54 F N 2.038 122.067 119.950 0.131 0.000 2.065 54 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 54 F C 2.767 178.634 175.800 0.112 0.000 1.112 54 F CA 2.807 60.870 58.000 0.105 0.000 1.212 54 F CB -0.872 38.163 39.000 0.058 0.000 0.975 54 F HN 0.360 nan 8.300 nan 0.000 0.476 55 T N -1.321 113.273 114.554 0.068 0.000 2.720 55 T HA -0.242 4.107 4.350 -0.002 0.000 0.268 55 T C 1.926 176.541 174.700 -0.140 0.000 1.037 55 T CA 1.690 63.739 62.100 -0.084 0.000 1.144 55 T CB -0.490 68.413 68.868 0.058 0.000 0.864 55 T HN 0.253 nan 8.240 nan 0.000 0.444 56 M N -0.190 119.371 119.600 -0.064 0.000 2.200 56 M HA 0.134 4.613 4.480 -0.002 0.000 0.265 56 M C 2.149 178.316 176.300 -0.221 0.000 1.066 56 M CA 1.109 56.319 55.300 -0.150 0.000 1.127 56 M CB -1.292 31.215 32.600 -0.155 0.000 1.379 56 M HN 0.310 nan 8.290 nan 0.000 0.420 57 Y N 0.435 120.614 120.300 -0.201 0.000 2.200 57 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 57 Y C 2.431 178.198 175.900 -0.222 0.000 1.137 57 Y CA 1.240 59.226 58.100 -0.190 0.000 1.163 57 Y CB -0.373 38.014 38.460 -0.121 0.000 0.988 57 Y HN 0.089 nan 8.280 nan 0.000 0.518 58 L N -0.870 120.228 121.223 -0.207 0.000 2.046 58 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 58 L C 2.054 178.833 176.870 -0.152 0.000 1.077 58 L CA 1.927 56.612 54.840 -0.258 0.000 0.747 58 L CB -1.040 40.701 42.059 -0.529 0.000 0.896 58 L HN 0.179 nan 8.230 nan 0.000 0.432 59 S N 0.050 115.650 115.700 -0.166 0.000 2.356 59 S HA -0.189 4.280 4.470 -0.002 0.000 0.223 59 S C 1.947 176.541 174.600 -0.009 0.000 1.032 59 S CA 1.758 59.896 58.200 -0.104 0.000 1.005 59 S CB -0.181 62.920 63.200 -0.164 0.000 0.867 59 S HN 0.445 nan 8.310 nan 0.000 0.449 60 M N 0.472 120.004 119.600 -0.112 0.000 2.159 60 M HA -0.095 4.384 4.480 -0.002 0.000 0.263 60 M C 2.218 178.512 176.300 -0.010 0.000 1.063 60 M CA 1.070 56.314 55.300 -0.093 0.000 1.110 60 M CB -0.526 31.852 32.600 -0.369 0.000 1.374 60 M HN 0.267 nan 8.290 nan 0.000 0.411 61 L N 0.813 122.022 121.223 -0.023 0.000 2.083 61 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 61 L C 1.766 178.664 176.870 0.046 0.000 1.083 61 L CA 1.765 56.631 54.840 0.044 0.000 0.752 61 L CB -0.374 41.717 42.059 0.052 0.000 0.899 61 L HN 0.268 nan 8.230 nan 0.000 0.433 62 L N -0.439 120.821 121.223 0.061 0.000 2.627 62 L HA 0.254 4.593 4.340 -0.002 0.000 0.232 62 L C 1.359 178.296 176.870 0.111 0.000 1.150 62 L CA 0.509 55.408 54.840 0.099 0.000 0.917 62 L CB -0.804 41.344 42.059 0.149 0.000 1.104 62 L HN 0.562 nan 8.230 nan 0.000 0.445 63 G N -1.323 107.513 108.800 0.061 0.000 2.141 63 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.231 63 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.231 63 G C -0.168 174.604 174.900 -0.212 0.000 0.984 63 G CA -0.437 44.621 45.100 -0.071 0.000 0.660 63 G HN 0.255 nan 8.290 nan 0.000 0.525 64 Y N -0.660 119.618 120.300 -0.037 0.000 2.534 64 Y HA 0.526 5.075 4.550 -0.002 0.000 0.329 64 Y C 1.515 177.291 175.900 -0.207 0.000 1.154 64 Y CA 0.138 58.188 58.100 -0.084 0.000 1.192 64 Y CB 1.812 40.214 38.460 -0.096 0.000 1.275 64 Y HN 0.969 nan 8.280 nan 0.000 0.491 65 G N 0.859 109.506 108.800 -0.255 0.000 2.143 65 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.248 65 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.248 65 G C -0.872 173.644 174.900 -0.640 0.000 0.991 65 G CA 0.107 44.598 45.100 -1.015 0.000 0.689 65 G HN 0.521 nan 8.290 nan 0.000 0.522 66 L N 0.789 121.897 121.223 -0.192 0.000 2.333 66 L HA 0.893 5.232 4.340 -0.002 0.000 0.280 66 L C -0.121 176.767 176.870 0.029 0.000 1.004 66 L CA 0.029 54.738 54.840 -0.218 0.000 0.820 66 L CB 2.426 44.231 42.059 -0.423 0.000 1.247 66 L HN 0.211 nan 8.230 nan 0.000 0.416 67 T N 5.436 120.039 114.554 0.081 0.000 2.912 67 T HA 0.560 4.909 4.350 -0.002 0.000 0.299 67 T C -0.782 173.908 174.700 -0.017 0.000 1.052 67 T CA -0.743 61.402 62.100 0.075 0.000 0.996 67 T CB 0.851 69.802 68.868 0.138 0.000 1.070 67 T HN 0.480 nan 8.240 nan 0.000 0.465 68 M N 4.280 123.853 119.600 -0.045 0.000 2.146 68 M HA 0.408 4.887 4.480 -0.002 0.000 0.357 68 M C -0.599 175.668 176.300 -0.055 0.000 1.261 68 M CA -0.526 54.730 55.300 -0.073 0.000 1.106 68 M CB 0.618 33.167 32.600 -0.084 0.000 1.612 68 M HN 0.306 nan 8.290 nan 0.000 0.470 69 V N 6.311 126.193 119.914 -0.052 0.000 2.448 69 V HA 0.497 4.615 4.120 -0.002 0.000 0.295 69 V C -2.165 173.895 176.094 -0.058 0.000 1.025 69 V CA -1.547 60.757 62.300 0.007 0.000 0.859 69 V CB 1.966 33.863 31.823 0.124 0.000 0.988 69 V HN 0.637 nan 8.190 nan 0.000 0.431 70 P HA 0.578 nan 4.420 nan 0.000 0.286 70 P C -1.157 176.173 177.300 0.050 0.000 1.269 70 P CA -0.044 63.004 63.100 -0.086 0.000 0.787 70 P CB 0.945 32.619 31.700 -0.044 0.000 0.920 71 F N -2.019 117.829 119.950 -0.169 0.000 2.843 71 F HA 0.484 5.010 4.527 -0.002 0.000 0.323 71 F C 0.451 176.084 175.800 -0.278 0.000 1.142 71 F CA -0.256 57.598 58.000 -0.243 0.000 0.925 71 F CB -0.155 38.610 39.000 -0.391 0.000 1.277 71 F HN 0.549 nan 8.300 nan 0.000 0.446 72 G N 0.357 109.204 108.800 0.078 0.000 2.212 72 G HA2 0.228 4.186 3.960 -0.002 0.000 0.267 72 G HA3 0.228 4.186 3.960 -0.002 0.000 0.267 72 G C 1.450 176.370 174.900 0.033 0.000 1.002 72 G CA 1.291 46.499 45.100 0.180 0.000 0.729 72 G HN 3.000 nan 8.290 nan 0.000 0.517 73 G N -1.813 106.974 108.800 -0.022 0.000 2.176 73 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.252 73 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.252 73 G C -0.082 174.756 174.900 -0.103 0.000 1.024 73 G CA 1.074 46.150 45.100 -0.041 0.000 0.755 73 G HN 1.176 nan 8.290 nan 0.000 0.507 74 E N -0.903 119.172 120.200 -0.209 0.000 2.433 74 E HA 0.381 4.729 4.350 -0.002 0.000 0.278 74 E C -0.707 175.697 176.600 -0.327 0.000 0.976 74 E CA -0.835 55.418 56.400 -0.244 0.000 0.793 74 E CB 0.931 30.474 29.700 -0.262 0.000 1.311 74 E HN 0.133 nan 8.360 nan 0.000 0.460 75 Q N 1.702 121.353 119.800 -0.249 0.000 2.503 75 Q HA 0.329 4.668 4.340 -0.002 0.000 0.227 75 Q C -0.627 175.213 176.000 -0.267 0.000 1.109 75 Q CA -0.270 55.394 55.803 -0.232 0.000 0.922 75 Q CB 0.158 28.808 28.738 -0.145 0.000 1.249 75 Q HN 0.268 nan 8.270 nan 0.000 0.530 76 N N 4.170 122.629 118.700 -0.401 0.000 2.458 76 N HA 0.205 4.943 4.740 -0.002 0.000 0.270 76 N C -2.349 173.052 175.510 -0.181 0.000 1.102 76 N CA -1.219 51.619 53.050 -0.352 0.000 0.967 76 N CB 1.037 39.145 38.487 -0.633 0.000 1.078 76 N HN 0.205 nan 8.380 nan 0.000 0.471 77 P HA 0.223 nan 4.420 nan 0.000 0.281 77 P C -0.605 176.612 177.300 -0.139 0.000 1.286 77 P CA -0.096 62.910 63.100 -0.158 0.000 0.772 77 P CB 0.680 32.282 31.700 -0.162 0.000 0.862 78 I N 5.015 125.510 120.570 -0.126 0.000 2.410 78 I HA 0.211 4.380 4.170 -0.002 0.000 0.286 78 I C -0.034 176.054 176.117 -0.049 0.000 1.009 78 I CA -1.188 60.097 61.300 -0.025 0.000 1.111 78 I CB 0.872 38.915 38.000 0.071 0.000 1.262 78 I HN 0.282 nan 8.210 nan 0.000 0.443 79 Y N 6.169 126.512 120.300 0.071 0.000 2.613 79 Y HA 0.067 4.616 4.550 -0.002 0.000 0.354 79 Y C 1.259 177.183 175.900 0.040 0.000 1.063 79 Y CA -0.287 57.788 58.100 -0.041 0.000 1.384 79 Y CB 0.408 38.785 38.460 -0.137 0.000 1.199 79 Y HN 0.628 nan 8.280 nan 0.000 0.517 80 W N 0.967 122.348 121.300 0.135 0.000 2.678 80 W HA 0.082 4.741 4.660 -0.003 0.000 0.256 80 W C 1.141 177.737 176.519 0.128 0.000 1.280 80 W CA 0.794 58.236 57.345 0.162 0.000 1.345 80 W CB -0.911 28.564 29.460 0.026 0.000 1.118 80 W HN 0.553 nan 8.180 nan 0.000 0.629 81 A N 2.258 124.784 122.820 -0.490 0.000 2.024 81 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 81 A C 2.186 179.515 177.584 -0.424 0.000 1.164 81 A CA 1.766 53.464 52.037 -0.566 0.000 0.643 81 A CB -0.805 17.835 19.000 -0.600 0.000 0.806 81 A HN 0.353 nan 8.150 nan 0.000 0.451 82 R N -1.787 118.378 120.500 -0.558 0.000 2.127 82 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 82 R C 1.771 177.282 176.300 -1.315 0.000 1.134 82 R CA 1.813 57.193 56.100 -1.201 0.000 0.975 82 R CB -0.470 28.818 30.300 -1.685 0.000 0.865 82 R HN 0.747 nan 8.270 nan 0.000 0.447 83 Y N -0.106 119.879 120.300 -0.525 0.000 2.395 83 Y HA 0.008 4.557 4.550 -0.002 0.000 0.293 83 Y C 2.436 178.259 175.900 -0.128 0.000 1.123 83 Y CA 0.601 58.572 58.100 -0.214 0.000 1.227 83 Y CB -0.129 38.327 38.460 -0.006 0.000 1.012 83 Y HN 0.090 nan 8.280 nan 0.000 0.552 84 A N -0.133 122.720 122.820 0.054 0.000 2.014 84 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 84 A C 1.932 179.584 177.584 0.113 0.000 1.163 84 A CA 1.682 53.793 52.037 0.123 0.000 0.652 84 A CB -0.493 18.631 19.000 0.205 0.000 0.808 84 A HN 0.426 nan 8.150 nan 0.000 0.449 85 D N -0.736 119.628 120.400 -0.059 0.000 2.087 85 D HA -0.169 4.470 4.640 -0.002 0.000 0.201 85 D C 1.705 178.068 176.300 0.106 0.000 0.980 85 D CA 1.223 55.227 54.000 0.007 0.000 0.849 85 D CB -0.415 40.266 40.800 -0.199 0.000 1.001 85 D HN 0.494 nan 8.370 nan 0.000 0.452 86 W N 0.932 122.159 121.300 -0.122 0.000 2.364 86 W HA -0.091 4.568 4.660 -0.002 0.000 0.281 86 W C 2.289 178.678 176.519 -0.216 0.000 1.219 86 W CA 0.048 57.266 57.345 -0.211 0.000 1.220 86 W CB -1.492 27.762 29.460 -0.343 0.000 1.127 86 W HN 0.147 nan 8.180 nan 0.000 0.556 87 L N -0.356 120.813 121.223 -0.091 0.000 2.079 87 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 87 L C 1.915 178.495 176.870 -0.483 0.000 1.081 87 L CA 2.069 56.681 54.840 -0.380 0.000 0.752 87 L CB -0.816 40.810 42.059 -0.722 0.000 0.896 87 L HN -0.174 nan 8.230 nan 0.000 0.433 88 F N -1.726 118.283 119.950 0.100 0.000 2.559 88 F HA 0.112 4.638 4.527 -0.002 0.000 0.286 88 F C 2.464 178.316 175.800 0.086 0.000 1.108 88 F CA 0.822 58.874 58.000 0.087 0.000 1.436 88 F CB -1.364 37.684 39.000 0.079 0.000 1.130 88 F HN 0.099 nan 8.300 nan 0.000 0.584 89 T N -2.462 112.232 114.554 0.234 0.000 2.857 89 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 89 T C 2.055 176.802 174.700 0.079 0.000 1.048 89 T CA 1.664 63.863 62.100 0.165 0.000 1.139 89 T CB -1.173 67.802 68.868 0.177 0.000 0.874 89 T HN 0.323 nan 8.240 nan 0.000 0.455 90 T N 0.721 115.278 114.554 0.005 0.000 2.746 90 T HA 0.018 4.366 4.350 -0.002 0.000 0.267 90 T C -0.155 174.650 174.700 0.174 0.000 1.039 90 T CA 0.961 63.045 62.100 -0.026 0.000 1.142 90 T CB -1.582 67.099 68.868 -0.312 0.000 0.866 90 T HN 0.378 nan 8.240 nan 0.000 0.444 91 P HA 0.121 nan 4.420 nan 0.000 0.222 91 P C 1.744 179.133 177.300 0.147 0.000 1.153 91 P CA 0.590 63.781 63.100 0.151 0.000 0.798 91 P CB -0.204 31.570 31.700 0.124 0.000 0.796 92 L N -0.914 120.393 121.223 0.140 0.000 2.093 92 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 92 L C 2.795 179.733 176.870 0.113 0.000 1.085 92 L CA 1.130 56.047 54.840 0.127 0.000 0.755 92 L CB -0.905 41.232 42.059 0.130 0.000 0.904 92 L HN -0.111 nan 8.230 nan 0.000 0.435 93 L N -0.660 120.607 121.223 0.073 0.000 2.083 93 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 93 L C 2.442 179.371 176.870 0.098 0.000 1.083 93 L CA 1.102 55.917 54.840 -0.042 0.000 0.752 93 L CB -0.353 41.614 42.059 -0.153 0.000 0.899 93 L HN 0.266 nan 8.230 nan 0.000 0.433 94 L N -0.849 120.456 121.223 0.136 0.000 2.093 94 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 94 L C 2.504 179.494 176.870 0.201 0.000 1.085 94 L CA 0.962 55.876 54.840 0.122 0.000 0.755 94 L CB -0.390 41.727 42.059 0.096 0.000 0.904 94 L HN 0.315 nan 8.230 nan 0.000 0.435 95 L N -0.249 121.083 121.223 0.181 0.000 2.046 95 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 95 L C 2.238 179.234 176.870 0.211 0.000 1.077 95 L CA 1.505 56.446 54.840 0.168 0.000 0.747 95 L CB -0.320 41.807 42.059 0.114 0.000 0.896 95 L HN 0.315 nan 8.230 nan 0.000 0.432 96 D N -0.057 120.506 120.400 0.272 0.000 2.104 96 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 96 D C 2.332 178.918 176.300 0.477 0.000 0.994 96 D CA 1.310 55.566 54.000 0.427 0.000 0.830 96 D CB -0.177 40.931 40.800 0.513 0.000 0.959 96 D HN 0.294 nan 8.370 nan 0.000 0.452 97 L N 0.347 121.845 121.223 0.459 0.000 2.046 97 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 97 L C 2.561 179.713 176.870 0.471 0.000 1.077 97 L CA 1.198 56.346 54.840 0.513 0.000 0.747 97 L CB -0.456 41.924 42.059 0.536 0.000 0.896 97 L HN -0.023 nan 8.230 nan 0.000 0.432 98 A N 0.152 123.266 122.820 0.490 0.000 1.902 98 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 98 A C 2.243 179.825 177.584 -0.003 0.000 1.181 98 A CA 1.350 53.527 52.037 0.233 0.000 0.623 98 A CB -0.682 18.507 19.000 0.316 0.000 0.818 98 A HN 0.361 nan 8.150 nan 0.000 0.443 99 L N -1.135 120.149 121.223 0.102 0.000 2.201 99 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 99 L C 2.455 179.441 176.870 0.193 0.000 1.105 99 L CA 0.504 55.375 54.840 0.052 0.000 0.775 99 L CB -0.405 41.578 42.059 -0.126 0.000 0.913 99 L HN 0.356 nan 8.230 nan 0.000 0.440 100 L N -0.082 121.302 121.223 0.268 0.000 2.056 100 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 100 L C 2.135 178.968 176.870 -0.062 0.000 1.078 100 L CA 1.713 56.649 54.840 0.159 0.000 0.749 100 L CB -0.224 41.909 42.059 0.123 0.000 0.901 100 L HN 0.208 nan 8.230 nan 0.000 0.433 101 V N -3.887 115.874 119.914 -0.255 0.000 3.596 101 V HA 0.260 4.378 4.120 -0.002 0.000 0.289 101 V C 0.687 176.572 176.094 -0.348 0.000 1.336 101 V CA 0.446 62.496 62.300 -0.417 0.000 1.137 101 V CB -0.722 30.624 31.823 -0.795 0.000 0.966 101 V HN 0.545 nan 8.190 nan 0.000 0.428 102 D N 0.668 120.928 120.400 -0.234 0.000 2.723 102 D HA -0.175 4.464 4.640 -0.002 0.000 0.236 102 D C 0.485 176.642 176.300 -0.239 0.000 1.138 102 D CA 0.833 54.726 54.000 -0.179 0.000 0.676 102 D CB -1.072 39.654 40.800 -0.125 0.000 1.069 102 D HN 1.167 nan 8.370 nan 0.000 0.430 103 A N 0.655 123.259 122.820 -0.360 0.000 2.492 103 A HA 0.317 4.636 4.320 -0.002 0.000 0.236 103 A C 0.613 178.105 177.584 -0.153 0.000 1.078 103 A CA 0.364 52.181 52.037 -0.367 0.000 0.773 103 A CB 0.373 19.039 19.000 -0.556 0.000 1.023 103 A HN 0.375 nan 8.150 nan 0.000 0.504 104 D N -0.038 120.308 120.400 -0.090 0.000 2.358 104 D HA 0.109 4.747 4.640 -0.002 0.000 0.244 104 D C 1.071 177.375 176.300 0.008 0.000 1.163 104 D CA -0.127 53.855 54.000 -0.031 0.000 0.945 104 D CB 0.660 41.454 40.800 -0.011 0.000 1.152 104 D HN 0.689 nan 8.370 nan 0.000 0.451 105 Q N 0.785 120.592 119.800 0.012 0.000 2.084 105 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 105 Q C 1.900 177.930 176.000 0.050 0.000 0.978 105 Q CA 1.764 57.584 55.803 0.028 0.000 0.844 105 Q CB -0.311 28.439 28.738 0.019 0.000 0.898 105 Q HN 0.702 nan 8.270 nan 0.000 0.426 106 G N -0.572 108.258 108.800 0.049 0.000 2.418 106 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 106 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 106 G C 1.339 176.298 174.900 0.099 0.000 1.158 106 G CA 1.294 46.433 45.100 0.065 0.000 0.771 106 G HN 0.361 nan 8.290 nan 0.000 0.545 107 T N 1.358 115.980 114.554 0.113 0.000 2.746 107 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 107 T C 2.385 177.203 174.700 0.197 0.000 1.039 107 T CA 0.994 63.200 62.100 0.176 0.000 1.142 107 T CB -0.151 68.841 68.868 0.207 0.000 0.866 107 T HN 0.258 nan 8.240 nan 0.000 0.444 108 I N 0.556 121.225 120.570 0.166 0.000 2.226 108 I HA -0.132 4.037 4.170 -0.002 0.000 0.245 108 I C 2.309 178.505 176.117 0.132 0.000 1.100 108 I CA 0.798 62.195 61.300 0.161 0.000 1.374 108 I CB -0.338 37.734 38.000 0.119 0.000 1.057 108 I HN 0.159 nan 8.210 nan 0.000 0.413 109 L N 1.105 122.393 121.223 0.109 0.000 2.046 109 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 109 L C 2.548 179.481 176.870 0.105 0.000 1.077 109 L CA 2.132 57.027 54.840 0.092 0.000 0.747 109 L CB -0.738 41.364 42.059 0.071 0.000 0.896 109 L HN 0.187 nan 8.230 nan 0.000 0.432 110 A N -0.850 122.050 122.820 0.134 0.000 1.898 110 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 110 A C 2.270 179.994 177.584 0.233 0.000 1.181 110 A CA 1.771 53.909 52.037 0.168 0.000 0.620 110 A CB -0.796 18.345 19.000 0.235 0.000 0.819 110 A HN 0.469 nan 8.150 nan 0.000 0.442 111 L N -0.595 120.762 121.223 0.223 0.000 2.056 111 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 111 L C 2.515 179.480 176.870 0.157 0.000 1.078 111 L CA 1.010 55.966 54.840 0.192 0.000 0.749 111 L CB -0.386 41.732 42.059 0.098 0.000 0.901 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 V N -0.195 119.799 119.914 0.132 0.000 2.358 112 V HA -0.163 3.956 4.120 -0.002 0.000 0.246 112 V C 2.583 178.732 176.094 0.092 0.000 1.047 112 V CA 1.841 64.208 62.300 0.112 0.000 1.035 112 V CB -1.116 30.768 31.823 0.102 0.000 0.658 112 V HN 0.560 nan 8.190 nan 0.000 0.452 113 G N -0.148 108.703 108.800 0.084 0.000 2.446 113 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 113 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 113 G C 1.763 176.692 174.900 0.048 0.000 1.168 113 G CA 1.065 46.196 45.100 0.053 0.000 0.771 113 G HN 0.599 nan 8.290 nan 0.000 0.551 114 A N 0.455 123.321 122.820 0.077 0.000 1.933 114 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 114 A C 2.109 179.755 177.584 0.102 0.000 1.175 114 A CA 2.036 54.124 52.037 0.085 0.000 0.628 114 A CB -0.440 18.698 19.000 0.229 0.000 0.814 114 A HN 0.366 nan 8.150 nan 0.000 0.444 115 D N -0.280 120.191 120.400 0.118 0.000 2.117 115 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 115 D C 2.089 178.422 176.300 0.055 0.000 0.982 115 D CA 1.498 55.562 54.000 0.107 0.000 0.828 115 D CB -0.366 40.512 40.800 0.130 0.000 0.967 115 D HN 0.338 nan 8.370 nan 0.000 0.464 116 G N 1.107 109.933 108.800 0.043 0.000 2.418 116 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 116 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 116 G C 1.987 176.900 174.900 0.020 0.000 1.158 116 G CA 0.544 45.654 45.100 0.017 0.000 0.771 116 G HN 0.340 nan 8.290 nan 0.000 0.545 117 I N 0.353 120.940 120.570 0.027 0.000 2.226 117 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 117 I C 2.781 178.921 176.117 0.038 0.000 1.100 117 I CA 1.405 62.722 61.300 0.030 0.000 1.374 117 I CB -0.226 37.785 38.000 0.018 0.000 1.057 117 I HN 0.247 nan 8.210 nan 0.000 0.413 118 M N 0.782 120.403 119.600 0.036 0.000 2.080 118 M HA -0.239 4.240 4.480 -0.002 0.000 0.260 118 M C 2.180 178.510 176.300 0.051 0.000 1.068 118 M CA 2.026 57.340 55.300 0.023 0.000 1.109 118 M CB 0.037 32.647 32.600 0.016 0.000 1.342 118 M HN 0.087 nan 8.290 nan 0.000 0.405 119 I N 0.241 120.852 120.570 0.068 0.000 2.353 119 I HA -0.080 4.089 4.170 -0.002 0.000 0.248 119 I C 2.675 178.881 176.117 0.148 0.000 1.119 119 I CA 1.433 62.830 61.300 0.162 0.000 1.417 119 I CB -2.303 35.768 38.000 0.118 0.000 1.078 119 I HN 0.420 nan 8.210 nan 0.000 0.421 120 G N 1.225 110.054 108.800 0.048 0.000 2.433 120 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.216 120 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.216 120 G C 1.695 176.557 174.900 -0.064 0.000 1.186 120 G CA 1.732 46.821 45.100 -0.020 0.000 0.779 120 G HN 0.462 nan 8.290 nan 0.000 0.543 121 T N -1.044 113.519 114.554 0.015 0.000 2.915 121 T HA 0.106 4.455 4.350 -0.002 0.000 0.269 121 T C 2.411 177.144 174.700 0.055 0.000 1.071 121 T CA 1.470 63.619 62.100 0.081 0.000 1.132 121 T CB -0.455 68.605 68.868 0.321 0.000 0.878 121 T HN 0.257 nan 8.240 nan 0.000 0.479 122 G N 1.683 110.524 108.800 0.069 0.000 2.421 122 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.216 122 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.216 122 G C 1.425 176.360 174.900 0.057 0.000 1.171 122 G CA 0.941 46.120 45.100 0.132 0.000 0.775 122 G HN 0.474 nan 8.290 nan 0.000 0.543 123 L N 0.797 121.876 121.223 -0.241 0.000 2.056 123 L HA 0.024 4.362 4.340 -0.002 0.000 0.207 123 L C 2.912 179.555 176.870 -0.380 0.000 1.078 123 L CA 1.346 55.780 54.840 -0.676 0.000 0.749 123 L CB -0.474 41.248 42.059 -0.561 0.000 0.901 123 L HN 0.077 nan 8.230 nan 0.000 0.433 124 V N 0.195 119.880 119.914 -0.381 0.000 2.287 124 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 124 V C 2.616 178.445 176.094 -0.442 0.000 1.053 124 V CA 1.896 63.852 62.300 -0.574 0.000 1.027 124 V CB -1.674 29.473 31.823 -1.126 0.000 0.646 124 V HN 0.639 nan 8.190 nan 0.000 0.447 125 G N -0.506 108.182 108.800 -0.186 0.000 2.422 125 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.218 125 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.218 125 G C 1.647 176.724 174.900 0.294 0.000 1.146 125 G CA 0.878 46.089 45.100 0.186 0.000 0.769 125 G HN 0.634 nan 8.290 nan 0.000 0.547 126 A N -0.122 122.892 122.820 0.324 0.000 2.172 126 A HA 0.317 4.636 4.320 -0.002 0.000 0.216 126 A C 2.074 179.670 177.584 0.020 0.000 1.154 126 A CA 0.713 52.895 52.037 0.241 0.000 0.701 126 A CB -0.146 18.993 19.000 0.231 0.000 0.789 126 A HN 0.379 nan 8.150 nan 0.000 0.465 127 L N -1.108 120.080 121.223 -0.058 0.000 2.766 127 L HA 0.110 4.449 4.340 -0.002 0.000 0.242 127 L C 0.202 177.033 176.870 -0.064 0.000 1.136 127 L CA -0.197 54.595 54.840 -0.080 0.000 0.933 127 L CB 0.154 42.121 42.059 -0.154 0.000 1.241 127 L HN 0.037 nan 8.230 nan 0.000 0.522 128 T N 0.687 115.204 114.554 -0.061 0.000 2.888 128 T HA 0.044 4.392 4.350 -0.002 0.000 0.301 128 T C 1.130 175.826 174.700 -0.007 0.000 1.001 128 T CA 0.217 62.316 62.100 -0.002 0.000 1.147 128 T CB 1.236 70.172 68.868 0.114 0.000 0.931 128 T HN 0.165 nan 8.240 nan 0.000 0.541 129 K N 1.490 121.923 120.400 0.055 0.000 2.400 129 K HA 0.133 4.452 4.320 -0.002 0.000 0.194 129 K C 0.201 176.852 176.600 0.084 0.000 1.033 129 K CA 0.176 56.513 56.287 0.084 0.000 1.021 129 K CB 0.528 33.074 32.500 0.076 0.000 0.808 129 K HN 0.316 nan 8.250 nan 0.000 0.505 130 V N 2.655 122.619 119.914 0.085 0.000 2.353 130 V HA -0.029 4.090 4.120 -0.002 0.000 0.264 130 V C 0.786 176.915 176.094 0.058 0.000 1.049 130 V CA -0.306 62.016 62.300 0.035 0.000 0.896 130 V CB 0.213 31.990 31.823 -0.077 0.000 1.025 130 V HN 0.204 nan 8.190 nan 0.000 0.475 131 Y N 4.758 125.038 120.300 -0.034 0.000 1.997 131 Y HA -0.363 4.186 4.550 -0.002 0.000 0.265 131 Y C 2.771 178.675 175.900 0.007 0.000 1.193 131 Y CA 2.463 60.531 58.100 -0.052 0.000 1.106 131 Y CB -0.621 37.905 38.460 0.110 0.000 0.940 131 Y HN 0.737 nan 8.280 nan 0.000 0.494 132 S N -1.018 114.833 115.700 0.251 0.000 2.400 132 S HA -0.228 4.241 4.470 -0.002 0.000 0.232 132 S C 1.870 176.685 174.600 0.358 0.000 1.025 132 S CA 1.425 59.791 58.200 0.277 0.000 0.993 132 S CB -1.090 62.160 63.200 0.083 0.000 0.808 132 S HN 0.438 nan 8.310 nan 0.000 0.478 133 Y N 2.202 122.619 120.300 0.194 0.000 2.509 133 Y HA 0.242 4.791 4.550 -0.002 0.000 0.293 133 Y C 2.495 178.531 175.900 0.228 0.000 1.133 133 Y CA -0.301 57.902 58.100 0.172 0.000 1.283 133 Y CB -0.658 37.915 38.460 0.187 0.000 1.001 133 Y HN 0.306 nan 8.280 nan 0.000 0.555 134 R N -0.989 119.662 120.500 0.251 0.000 2.081 134 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 134 R C 1.713 178.100 176.300 0.146 0.000 1.131 134 R CA 1.622 57.793 56.100 0.118 0.000 0.960 134 R CB -0.568 29.545 30.300 -0.311 0.000 0.856 134 R HN 0.224 nan 8.270 nan 0.000 0.436 135 F N -0.177 119.988 119.950 0.358 0.000 2.502 135 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 135 F C 2.138 178.122 175.800 0.306 0.000 1.111 135 F CA 0.452 58.643 58.000 0.318 0.000 1.445 135 F CB -0.294 38.806 39.000 0.168 0.000 1.081 135 F HN -0.210 nan 8.300 nan 0.000 0.558 136 V N -1.672 118.427 119.914 0.309 0.000 2.407 136 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 136 V C 1.959 177.998 176.094 -0.092 0.000 1.041 136 V CA 1.358 63.685 62.300 0.045 0.000 1.040 136 V CB -0.736 30.979 31.823 -0.181 0.000 0.671 136 V HN 0.379 nan 8.190 nan 0.000 0.455 137 W N -1.033 120.335 121.300 0.114 0.000 2.388 137 W HA -0.148 4.510 4.660 -0.002 0.000 0.294 137 W C 2.434 178.943 176.519 -0.015 0.000 1.212 137 W CA 1.072 58.434 57.345 0.029 0.000 1.271 137 W CB -0.528 28.943 29.460 0.019 0.000 1.126 137 W HN 0.366 nan 8.180 nan 0.000 0.535 138 W N 1.231 122.522 121.300 -0.015 0.000 2.358 138 W HA -0.217 4.442 4.660 -0.002 0.000 0.303 138 W C 2.319 178.786 176.519 -0.087 0.000 1.208 138 W CA 2.933 60.123 57.345 -0.257 0.000 1.274 138 W CB -0.646 28.605 29.460 -0.349 0.000 1.138 138 W HN -0.137 nan 8.180 nan 0.000 0.515 139 A N 0.509 123.395 122.820 0.111 0.000 1.902 139 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 139 A C 2.038 179.496 177.584 -0.210 0.000 1.181 139 A CA 2.014 53.983 52.037 -0.113 0.000 0.623 139 A CB -1.024 18.049 19.000 0.121 0.000 0.818 139 A HN 0.403 nan 8.150 nan 0.000 0.443 140 I N -0.740 119.753 120.570 -0.127 0.000 2.226 140 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 140 I C 2.823 178.874 176.117 -0.110 0.000 1.100 140 I CA 1.510 62.743 61.300 -0.112 0.000 1.374 140 I CB -0.255 37.691 38.000 -0.090 0.000 1.057 140 I HN 0.425 nan 8.210 nan 0.000 0.413 141 S N 0.151 115.772 115.700 -0.132 0.000 2.368 141 S HA -0.167 4.301 4.470 -0.002 0.000 0.224 141 S C 2.045 176.503 174.600 -0.236 0.000 1.029 141 S CA 2.119 60.230 58.200 -0.147 0.000 0.988 141 S CB -0.268 62.834 63.200 -0.163 0.000 0.838 141 S HN 0.411 nan 8.310 nan 0.000 0.462 142 T N 1.966 116.257 114.554 -0.438 0.000 2.821 142 T HA 0.074 4.422 4.350 -0.002 0.000 0.267 142 T C 2.063 176.631 174.700 -0.219 0.000 1.046 142 T CA 1.159 63.001 62.100 -0.430 0.000 1.139 142 T CB -0.627 67.774 68.868 -0.777 0.000 0.871 142 T HN 0.516 nan 8.240 nan 0.000 0.454 143 A N 1.616 124.322 122.820 -0.190 0.000 1.883 143 A HA 0.099 4.418 4.320 -0.002 0.000 0.217 143 A C 2.655 180.229 177.584 -0.017 0.000 1.186 143 A CA 1.880 53.862 52.037 -0.093 0.000 0.624 143 A CB -1.142 17.803 19.000 -0.092 0.000 0.822 143 A HN 0.507 nan 8.150 nan 0.000 0.444 144 A N -0.856 121.953 122.820 -0.019 0.000 1.933 144 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 144 A C 2.264 179.917 177.584 0.115 0.000 1.175 144 A CA 1.832 53.902 52.037 0.054 0.000 0.628 144 A CB -0.525 18.489 19.000 0.025 0.000 0.814 144 A HN 0.611 nan 8.150 nan 0.000 0.444 145 M N -0.486 119.144 119.600 0.051 0.000 2.117 145 M HA -0.103 4.375 4.480 -0.002 0.000 0.262 145 M C 1.864 178.218 176.300 0.090 0.000 1.065 145 M CA 1.621 56.974 55.300 0.089 0.000 1.114 145 M CB -0.283 32.342 32.600 0.042 0.000 1.361 145 M HN 0.431 nan 8.290 nan 0.000 0.408 146 L N -0.902 120.356 121.223 0.058 0.000 2.131 146 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 146 L C 2.519 179.457 176.870 0.114 0.000 1.092 146 L CA 1.217 56.098 54.840 0.068 0.000 0.759 146 L CB -0.978 41.102 42.059 0.035 0.000 0.903 146 L HN 0.379 nan 8.230 nan 0.000 0.435 147 Y N 0.930 121.246 120.300 0.026 0.000 2.145 147 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 147 Y C 2.355 178.309 175.900 0.089 0.000 1.145 147 Y CA 1.457 59.582 58.100 0.040 0.000 1.148 147 Y CB -0.204 38.256 38.460 0.001 0.000 0.981 147 Y HN -0.006 nan 8.280 nan 0.000 0.507 148 I N -0.144 120.412 120.570 -0.024 0.000 2.179 148 I HA -0.350 3.819 4.170 -0.002 0.000 0.242 148 I C 2.385 178.383 176.117 -0.197 0.000 1.088 148 I CA 1.488 62.705 61.300 -0.139 0.000 1.357 148 I CB -0.498 37.512 38.000 0.016 0.000 1.051 148 I HN 0.267 nan 8.210 nan 0.000 0.409 149 L N -0.682 120.484 121.223 -0.095 0.000 2.083 149 L HA -0.257 4.082 4.340 -0.002 0.000 0.209 149 L C 2.683 179.558 176.870 0.009 0.000 1.083 149 L CA 1.479 56.266 54.840 -0.089 0.000 0.752 149 L CB -0.769 41.267 42.059 -0.039 0.000 0.899 149 L HN 0.280 nan 8.230 nan 0.000 0.433 150 Y N 0.394 120.667 120.300 -0.045 0.000 2.145 150 Y HA -0.244 4.304 4.550 -0.002 0.000 0.286 150 Y C 2.460 178.418 175.900 0.095 0.000 1.145 150 Y CA 1.698 59.862 58.100 0.106 0.000 1.148 150 Y CB -0.214 38.250 38.460 0.006 0.000 0.981 150 Y HN -0.185 nan 8.280 nan 0.000 0.507 151 V N 0.540 120.436 119.914 -0.029 0.000 2.343 151 V HA -0.334 3.784 4.120 -0.002 0.000 0.247 151 V C 2.393 178.377 176.094 -0.182 0.000 1.051 151 V CA 2.085 64.308 62.300 -0.129 0.000 1.036 151 V CB -0.710 30.910 31.823 -0.337 0.000 0.654 151 V HN 0.457 nan 8.190 nan 0.000 0.451 152 L N -1.740 119.309 121.223 -0.290 0.000 2.093 152 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 152 L C 2.314 179.211 176.870 0.044 0.000 1.085 152 L CA 1.611 56.287 54.840 -0.273 0.000 0.755 152 L CB -0.510 41.373 42.059 -0.293 0.000 0.904 152 L HN 0.331 nan 8.230 nan 0.000 0.435 153 F N -0.259 119.591 119.950 -0.167 0.000 2.149 153 F HA -0.107 4.418 4.527 -0.002 0.000 0.294 153 F C 2.050 177.621 175.800 -0.382 0.000 1.095 153 F CA 1.411 59.249 58.000 -0.270 0.000 1.276 153 F CB -0.116 38.658 39.000 -0.376 0.000 1.023 153 F HN -0.153 nan 8.300 nan 0.000 0.480 154 F N -0.389 119.421 119.950 -0.234 0.000 2.262 154 F HA 0.183 4.709 4.527 -0.002 0.000 0.292 154 F C 2.514 178.222 175.800 -0.154 0.000 1.081 154 F CA 1.087 58.899 58.000 -0.312 0.000 1.355 154 F CB -1.187 37.464 39.000 -0.582 0.000 1.069 154 F HN -0.020 nan 8.300 nan 0.000 0.506 155 G N -0.212 108.656 108.800 0.113 0.000 2.496 155 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.214 155 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.214 155 G C 1.507 176.529 174.900 0.203 0.000 1.234 155 G CA 0.456 45.661 45.100 0.175 0.000 0.807 155 G HN 0.117 nan 8.290 nan 0.000 0.543 156 F N 1.912 121.805 119.950 -0.094 0.000 2.095 156 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 156 F C 3.169 178.782 175.800 -0.312 0.000 1.104 156 F CA 1.550 59.408 58.000 -0.237 0.000 1.232 156 F CB -1.179 37.699 39.000 -0.203 0.000 0.987 156 F HN 0.067 nan 8.300 nan 0.000 0.475 157 T N -1.326 113.314 114.554 0.144 0.000 2.803 157 T HA -0.231 4.117 4.350 -0.002 0.000 0.269 157 T C 2.316 176.974 174.700 -0.069 0.000 1.052 157 T CA 1.585 63.757 62.100 0.120 0.000 1.136 157 T CB -0.553 68.240 68.868 -0.125 0.000 0.864 157 T HN 0.276 nan 8.240 nan 0.000 0.467 158 S N 0.619 116.265 115.700 -0.090 0.000 2.368 158 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 158 S C 2.073 176.605 174.600 -0.114 0.000 1.029 158 S CA 1.331 59.479 58.200 -0.085 0.000 0.988 158 S CB -0.209 62.965 63.200 -0.044 0.000 0.838 158 S HN 0.287 nan 8.310 nan 0.000 0.462 159 K N 1.556 121.856 120.400 -0.167 0.000 2.097 159 K HA 0.159 4.477 4.320 -0.002 0.000 0.206 159 K C 1.851 178.294 176.600 -0.263 0.000 1.049 159 K CA 1.354 57.497 56.287 -0.240 0.000 0.933 159 K CB -0.781 31.487 32.500 -0.386 0.000 0.717 159 K HN 0.375 nan 8.250 nan 0.000 0.442 160 A N 0.454 123.089 122.820 -0.309 0.000 2.172 160 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 160 A C 1.483 178.994 177.584 -0.122 0.000 1.154 160 A CA 1.204 53.090 52.037 -0.251 0.000 0.701 160 A CB -0.401 18.465 19.000 -0.223 0.000 0.789 160 A HN 0.435 nan 8.150 nan 0.000 0.465 161 E N -0.202 119.935 120.200 -0.105 0.000 2.511 161 E HA 0.002 4.350 4.350 -0.002 0.000 0.196 161 E C 1.147 177.707 176.600 -0.067 0.000 1.066 161 E CA 0.462 56.819 56.400 -0.071 0.000 0.871 161 E CB 0.078 29.741 29.700 -0.062 0.000 0.863 161 E HN 0.587 nan 8.360 nan 0.000 0.520 162 S N 0.114 115.763 115.700 -0.084 0.000 2.503 162 S HA 0.117 4.586 4.470 -0.002 0.000 0.215 162 S C 0.578 175.140 174.600 -0.063 0.000 1.003 162 S CA 0.024 58.182 58.200 -0.071 0.000 0.910 162 S CB 0.286 63.437 63.200 -0.082 0.000 0.790 162 S HN 0.070 nan 8.310 nan 0.000 0.514 163 M N 1.469 121.027 119.600 -0.071 0.000 2.267 163 M HA 0.331 4.809 4.480 -0.002 0.000 0.303 163 M C 0.525 176.803 176.300 -0.037 0.000 1.164 163 M CA -0.420 54.847 55.300 -0.055 0.000 1.060 163 M CB 0.365 32.926 32.600 -0.066 0.000 1.455 163 M HN -0.102 nan 8.290 nan 0.000 0.483 164 R N 1.079 121.564 120.500 -0.026 0.000 2.784 164 R HA 0.065 4.403 4.340 -0.002 0.000 0.266 164 R C -1.714 174.576 176.300 -0.017 0.000 1.044 164 R CA -1.020 55.069 56.100 -0.018 0.000 1.151 164 R CB -0.686 29.607 30.300 -0.011 0.000 1.037 164 R HN 0.427 nan 8.270 nan 0.000 0.478 165 P HA -0.225 nan 4.420 nan 0.000 0.214 165 P C 1.002 178.295 177.300 -0.012 0.000 1.163 165 P CA 1.672 64.763 63.100 -0.014 0.000 0.889 165 P CB 0.158 31.850 31.700 -0.014 0.000 0.790 166 E N -0.450 119.742 120.200 -0.013 0.000 2.204 166 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 166 E C 1.616 178.205 176.600 -0.019 0.000 0.990 166 E CA 1.354 57.744 56.400 -0.016 0.000 0.821 166 E CB -1.550 28.143 29.700 -0.012 0.000 0.750 166 E HN 0.037 nan 8.360 nan 0.000 0.477 167 V N 0.950 120.855 119.914 -0.015 0.000 2.407 167 V HA -0.104 4.015 4.120 -0.002 0.000 0.245 167 V C 2.479 178.584 176.094 0.018 0.000 1.041 167 V CA 1.629 63.918 62.300 -0.018 0.000 1.040 167 V CB -0.831 30.977 31.823 -0.025 0.000 0.671 167 V HN 0.515 nan 8.190 nan 0.000 0.455 168 A N 0.838 123.669 122.820 0.019 0.000 1.930 168 A HA -0.190 4.128 4.320 -0.002 0.000 0.217 168 A C 2.549 180.179 177.584 0.076 0.000 1.175 168 A CA 2.188 54.264 52.037 0.066 0.000 0.627 168 A CB -0.701 18.313 19.000 0.022 0.000 0.815 168 A HN 0.666 nan 8.150 nan 0.000 0.443 169 S N -1.051 114.659 115.700 0.016 0.000 2.383 169 S HA -0.137 4.332 4.470 -0.002 0.000 0.227 169 S C 1.864 176.440 174.600 -0.039 0.000 1.026 169 S CA 1.872 60.062 58.200 -0.016 0.000 0.981 169 S CB -1.136 62.049 63.200 -0.026 0.000 0.818 169 S HN 0.445 nan 8.310 nan 0.000 0.472 170 T N 1.847 116.379 114.554 -0.035 0.000 2.746 170 T HA 0.010 4.359 4.350 -0.002 0.000 0.267 170 T C 1.288 175.938 174.700 -0.084 0.000 1.039 170 T CA 1.438 63.490 62.100 -0.081 0.000 1.142 170 T CB -0.594 68.213 68.868 -0.102 0.000 0.866 170 T HN 0.495 nan 8.240 nan 0.000 0.444 171 F N 2.224 122.101 119.950 -0.120 0.000 2.134 171 F HA -0.043 4.483 4.527 -0.002 0.000 0.299 171 F C 2.062 177.814 175.800 -0.080 0.000 1.097 171 F CA 1.210 59.154 58.000 -0.094 0.000 1.264 171 F CB -0.267 38.698 39.000 -0.058 0.000 1.001 171 F HN -0.010 nan 8.300 nan 0.000 0.479 172 K N -0.027 120.163 120.400 -0.350 0.000 2.063 172 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 172 K C 2.038 178.424 176.600 -0.356 0.000 1.048 172 K CA 1.693 57.732 56.287 -0.413 0.000 0.928 172 K CB -0.538 31.862 32.500 -0.166 0.000 0.713 172 K HN 0.223 nan 8.250 nan 0.000 0.442 173 V N 1.851 121.614 119.914 -0.252 0.000 2.307 173 V HA -0.224 3.894 4.120 -0.002 0.000 0.245 173 V C 2.217 178.170 176.094 -0.236 0.000 1.045 173 V CA 1.569 63.750 62.300 -0.197 0.000 1.024 173 V CB -0.430 31.302 31.823 -0.152 0.000 0.651 173 V HN 0.270 nan 8.190 nan 0.000 0.449 174 L N -0.253 120.778 121.223 -0.319 0.000 2.141 174 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 174 L C 2.744 179.462 176.870 -0.253 0.000 1.094 174 L CA 1.610 56.247 54.840 -0.337 0.000 0.763 174 L CB -0.625 41.143 42.059 -0.484 0.000 0.908 174 L HN 0.293 nan 8.230 nan 0.000 0.437 175 R N 0.531 120.739 120.500 -0.486 0.000 2.081 175 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 175 R C 1.936 178.083 176.300 -0.254 0.000 1.131 175 R CA 1.710 57.515 56.100 -0.492 0.000 0.960 175 R CB -0.098 29.650 30.300 -0.921 0.000 0.856 175 R HN 0.371 nan 8.270 nan 0.000 0.436 176 N N 0.169 118.740 118.700 -0.215 0.000 2.270 176 N HA -0.096 4.643 4.740 -0.002 0.000 0.181 176 N C 1.738 177.213 175.510 -0.058 0.000 1.016 176 N CA 0.950 53.934 53.050 -0.109 0.000 0.870 176 N CB -0.166 38.265 38.487 -0.092 0.000 0.979 176 N HN 0.045 nan 8.380 nan 0.000 0.431 177 V N 0.812 120.701 119.914 -0.042 0.000 2.358 177 V HA -0.173 3.945 4.120 -0.002 0.000 0.246 177 V C 2.097 178.251 176.094 0.100 0.000 1.047 177 V CA 1.705 64.034 62.300 0.048 0.000 1.035 177 V CB -0.838 31.036 31.823 0.086 0.000 0.658 177 V HN 0.329 nan 8.190 nan 0.000 0.452 178 T N 0.033 114.615 114.554 0.047 0.000 2.674 178 T HA -0.178 4.171 4.350 -0.002 0.000 0.265 178 T C 1.978 176.591 174.700 -0.145 0.000 1.039 178 T CA 1.741 63.783 62.100 -0.096 0.000 1.150 178 T CB -0.317 68.339 68.868 -0.353 0.000 0.864 178 T HN 0.248 nan 8.240 nan 0.000 0.427 179 V N 1.324 121.149 119.914 -0.149 0.000 2.282 179 V HA -0.183 3.935 4.120 -0.002 0.000 0.249 179 V C 2.686 178.793 176.094 0.022 0.000 1.057 179 V CA 1.559 63.804 62.300 -0.091 0.000 1.032 179 V CB -0.782 30.975 31.823 -0.109 0.000 0.645 179 V HN 0.316 nan 8.190 nan 0.000 0.447 180 V N -0.386 119.549 119.914 0.034 0.000 2.295 180 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 180 V C 2.244 178.424 176.094 0.143 0.000 1.049 180 V CA 2.040 64.379 62.300 0.065 0.000 1.024 180 V CB -0.516 31.332 31.823 0.042 0.000 0.648 180 V HN 0.435 nan 8.190 nan 0.000 0.447 181 L N -1.954 119.401 121.223 0.220 0.000 2.027 181 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 181 L C 2.496 179.657 176.870 0.486 0.000 1.074 181 L CA 1.664 56.694 54.840 0.317 0.000 0.745 181 L CB -0.637 41.650 42.059 0.380 0.000 0.898 181 L HN 0.373 nan 8.230 nan 0.000 0.433 182 W N 0.752 122.148 121.300 0.159 0.000 2.358 182 W HA -0.192 4.467 4.660 -0.002 0.000 0.303 182 W C 3.146 179.759 176.519 0.157 0.000 1.208 182 W CA 1.474 58.890 57.345 0.120 0.000 1.274 182 W CB -1.183 28.246 29.460 -0.051 0.000 1.138 182 W HN 0.271 nan 8.180 nan 0.000 0.515 183 S N -0.078 115.817 115.700 0.324 0.000 2.419 183 S HA -0.134 4.335 4.470 -0.002 0.000 0.235 183 S C 1.918 176.641 174.600 0.205 0.000 1.019 183 S CA 1.310 59.633 58.200 0.204 0.000 0.982 183 S CB -0.791 62.481 63.200 0.119 0.000 0.789 183 S HN 0.134 nan 8.310 nan 0.000 0.490 184 A N 0.369 123.315 122.820 0.210 0.000 1.968 184 A HA 0.149 4.468 4.320 -0.002 0.000 0.217 184 A C 1.866 179.533 177.584 0.139 0.000 1.169 184 A CA 0.874 52.983 52.037 0.120 0.000 0.638 184 A CB -0.972 18.036 19.000 0.013 0.000 0.812 184 A HN 0.556 nan 8.150 nan 0.000 0.446 185 Y N 0.846 121.214 120.300 0.114 0.000 2.114 185 Y HA -0.173 4.376 4.550 -0.002 0.000 0.282 185 Y C 0.032 176.136 175.900 0.340 0.000 1.165 185 Y CA 2.314 60.539 58.100 0.209 0.000 1.148 185 Y CB -1.451 37.018 38.460 0.016 0.000 0.972 185 Y HN 0.342 nan 8.280 nan 0.000 0.504 186 P HA -0.138 nan 4.420 nan 0.000 0.218 186 P C 1.701 179.443 177.300 0.737 0.000 1.148 186 P CA 1.768 65.214 63.100 0.576 0.000 0.822 186 P CB -0.052 31.794 31.700 0.243 0.000 0.784 187 V N 0.321 120.505 119.914 0.451 0.000 2.307 187 V HA -0.176 3.942 4.120 -0.002 0.000 0.245 187 V C 2.876 179.117 176.094 0.245 0.000 1.045 187 V CA 1.631 64.126 62.300 0.326 0.000 1.024 187 V CB -1.267 30.667 31.823 0.186 0.000 0.651 187 V HN -0.065 nan 8.190 nan 0.000 0.449 188 V N -1.186 118.820 119.914 0.154 0.000 2.332 188 V HA -0.310 3.808 4.120 -0.002 0.000 0.248 188 V C 2.023 178.220 176.094 0.173 0.000 1.055 188 V CA 2.434 64.720 62.300 -0.023 0.000 1.038 188 V CB -0.758 30.794 31.823 -0.450 0.000 0.651 188 V HN 0.755 nan 8.190 nan 0.000 0.450 189 W N 0.096 121.555 121.300 0.265 0.000 2.355 189 W HA -0.233 4.426 4.660 -0.002 0.000 0.309 189 W C 2.289 178.932 176.519 0.207 0.000 1.206 189 W CA 1.818 59.401 57.345 0.397 0.000 1.284 189 W CB -0.241 29.592 29.460 0.621 0.000 1.145 189 W HN 0.190 nan 8.180 nan 0.000 0.502 190 L N 1.325 122.885 121.223 0.562 0.000 2.042 190 L HA -0.194 4.144 4.340 -0.002 0.000 0.210 190 L C 2.247 179.208 176.870 0.152 0.000 1.076 190 L CA 2.462 57.425 54.840 0.205 0.000 0.749 190 L CB -0.850 41.158 42.059 -0.084 0.000 0.893 190 L HN 0.306 nan 8.230 nan 0.000 0.432 191 I N -3.900 116.739 120.570 0.116 0.000 3.603 191 I HA 0.328 4.497 4.170 -0.002 0.000 0.297 191 I C 1.307 177.455 176.117 0.052 0.000 1.269 191 I CA 0.282 61.621 61.300 0.065 0.000 1.361 191 I CB -0.893 37.128 38.000 0.034 0.000 1.063 191 I HN 0.135 nan 8.210 nan 0.000 0.448 192 G N 1.372 110.198 108.800 0.043 0.000 2.509 192 G HA2 0.197 4.156 3.960 -0.002 0.000 0.269 192 G HA3 0.197 4.156 3.960 -0.002 0.000 0.269 192 G C 1.044 175.947 174.900 0.006 0.000 1.416 192 G CA 0.327 45.435 45.100 0.013 0.000 1.052 192 G HN 0.316 nan 8.290 nan 0.000 0.542 193 S N -0.886 114.817 115.700 0.005 0.000 2.419 193 S HA -0.125 4.343 4.470 -0.002 0.000 0.235 193 S C 1.785 176.362 174.600 -0.039 0.000 1.019 193 S CA 2.017 60.224 58.200 0.010 0.000 0.982 193 S CB -0.233 62.987 63.200 0.033 0.000 0.789 193 S HN 0.498 nan 8.310 nan 0.000 0.490 194 E N 1.581 121.608 120.200 -0.289 0.000 2.216 194 E HA 0.248 4.596 4.350 -0.002 0.000 0.192 194 E C 1.675 177.803 176.600 -0.787 0.000 0.988 194 E CA 0.895 56.853 56.400 -0.737 0.000 0.834 194 E CB -0.546 28.084 29.700 -1.783 0.000 0.772 194 E HN 0.647 nan 8.360 nan 0.000 0.479 195 G N -0.268 108.312 108.800 -0.366 0.000 3.198 195 G HA2 0.335 4.294 3.960 -0.002 0.000 0.203 195 G HA3 0.335 4.294 3.960 -0.002 0.000 0.203 195 G C 1.062 176.204 174.900 0.403 0.000 1.950 195 G CA 0.108 45.239 45.100 0.052 0.000 0.798 195 G HN 0.209 nan 8.290 nan 0.000 0.720 196 A N -0.513 122.523 122.820 0.361 0.000 2.209 196 A HA 0.399 4.718 4.320 -0.002 0.000 0.212 196 A C 1.990 179.714 177.584 0.233 0.000 1.158 196 A CA 1.559 53.773 52.037 0.294 0.000 0.742 196 A CB -0.903 18.168 19.000 0.119 0.000 0.790 196 A HN 2.148 nan 8.150 nan 0.000 0.472 197 G N -0.686 108.225 108.800 0.184 0.000 2.225 197 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.267 197 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.267 197 G C 0.692 175.638 174.900 0.078 0.000 1.024 197 G CA 0.757 45.930 45.100 0.122 0.000 0.784 197 G HN 0.501 nan 8.290 nan 0.000 0.507 198 I N -0.814 119.794 120.570 0.064 0.000 2.296 198 I HA 0.026 4.195 4.170 -0.002 0.000 0.242 198 I C 1.467 177.598 176.117 0.023 0.000 1.087 198 I CA 0.563 61.885 61.300 0.037 0.000 1.393 198 I CB -0.182 37.834 38.000 0.027 0.000 1.093 198 I HN 0.065 nan 8.210 nan 0.000 0.421 199 V N 3.127 123.050 119.914 0.015 0.000 2.530 199 V HA 0.157 4.276 4.120 -0.002 0.000 0.282 199 V C -2.139 173.962 176.094 0.011 0.000 1.048 199 V CA -1.353 60.947 62.300 -0.000 0.000 0.997 199 V CB 0.377 32.184 31.823 -0.026 0.000 0.987 199 V HN 0.058 nan 8.190 nan 0.000 0.477 200 P HA 0.080 nan 4.420 nan 0.000 0.269 200 P C 0.689 178.019 177.300 0.050 0.000 1.209 200 P CA -0.401 62.718 63.100 0.033 0.000 0.776 200 P CB 0.638 32.360 31.700 0.037 0.000 0.876 201 L N 4.062 125.329 121.223 0.073 0.000 2.043 201 L HA -0.265 4.074 4.340 -0.002 0.000 0.212 201 L C 1.782 178.742 176.870 0.150 0.000 1.075 201 L CA 2.279 57.191 54.840 0.121 0.000 0.752 201 L CB -1.447 40.695 42.059 0.138 0.000 0.891 201 L HN 0.503 nan 8.230 nan 0.000 0.432 202 N N -0.810 117.980 118.700 0.150 0.000 2.084 202 N HA -0.235 4.504 4.740 -0.002 0.000 0.190 202 N C 1.925 177.537 175.510 0.170 0.000 1.030 202 N CA 1.883 55.066 53.050 0.222 0.000 0.849 202 N CB -0.661 37.953 38.487 0.210 0.000 1.012 202 N HN 0.450 nan 8.380 nan 0.000 0.423 203 I N 0.871 121.477 120.570 0.059 0.000 2.315 203 I HA -0.203 3.966 4.170 -0.002 0.000 0.248 203 I C 2.761 178.803 176.117 -0.126 0.000 1.117 203 I CA 1.205 62.464 61.300 -0.069 0.000 1.404 203 I CB -0.397 37.570 38.000 -0.055 0.000 1.071 203 I HN 0.374 nan 8.210 nan 0.000 0.419 204 E N 0.957 121.124 120.200 -0.054 0.000 2.077 204 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 204 E C 1.994 178.570 176.600 -0.041 0.000 0.989 204 E CA 1.992 58.336 56.400 -0.093 0.000 0.800 204 E CB 0.035 29.736 29.700 0.001 0.000 0.746 204 E HN 0.352 nan 8.360 nan 0.000 0.452 205 T N 1.442 116.044 114.554 0.081 0.000 2.746 205 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 205 T C 1.730 176.450 174.700 0.033 0.000 1.039 205 T CA 1.151 63.345 62.100 0.157 0.000 1.142 205 T CB -0.297 68.695 68.868 0.207 0.000 0.866 205 T HN 0.182 nan 8.240 nan 0.000 0.444 206 L N 1.069 122.120 121.223 -0.287 0.000 2.046 206 L HA 0.024 4.362 4.340 -0.002 0.000 0.208 206 L C 2.058 178.707 176.870 -0.368 0.000 1.077 206 L CA 1.613 56.031 54.840 -0.704 0.000 0.747 206 L CB -0.789 40.527 42.059 -1.239 0.000 0.896 206 L HN 0.249 nan 8.230 nan 0.000 0.432 207 L N -1.843 119.208 121.223 -0.288 0.000 2.027 207 L HA -0.179 4.160 4.340 -0.002 0.000 0.206 207 L C 2.459 179.226 176.870 -0.172 0.000 1.074 207 L CA 1.125 55.802 54.840 -0.272 0.000 0.745 207 L CB -0.702 41.141 42.059 -0.361 0.000 0.898 207 L HN 0.193 nan 8.230 nan 0.000 0.433 208 F N -0.635 119.278 119.950 -0.062 0.000 2.234 208 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 208 F C 2.536 178.415 175.800 0.130 0.000 1.087 208 F CA 1.072 59.085 58.000 0.023 0.000 1.340 208 F CB -0.484 38.628 39.000 0.187 0.000 1.031 208 F HN 0.062 nan 8.300 nan 0.000 0.500 209 M N -0.357 119.430 119.600 0.311 0.000 2.132 209 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 209 M C 2.096 178.461 176.300 0.110 0.000 1.065 209 M CA 1.545 57.001 55.300 0.260 0.000 1.122 209 M CB -0.563 32.167 32.600 0.217 0.000 1.365 209 M HN 0.014 nan 8.290 nan 0.000 0.411 210 V N 1.205 121.131 119.914 0.019 0.000 2.343 210 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 210 V C 2.535 178.649 176.094 0.032 0.000 1.051 210 V CA 1.541 63.834 62.300 -0.011 0.000 1.036 210 V CB -0.708 31.065 31.823 -0.083 0.000 0.654 210 V HN 0.485 nan 8.190 nan 0.000 0.451 211 L N -0.511 120.726 121.223 0.023 0.000 2.056 211 L HA -0.137 4.202 4.340 -0.002 0.000 0.207 211 L C 2.364 179.363 176.870 0.216 0.000 1.078 211 L CA 1.405 56.273 54.840 0.046 0.000 0.749 211 L CB -0.706 41.201 42.059 -0.253 0.000 0.901 211 L HN 0.310 nan 8.230 nan 0.000 0.433 212 D N -0.172 120.397 120.400 0.283 0.000 2.097 212 D HA -0.142 4.497 4.640 -0.002 0.000 0.195 212 D C 2.359 178.776 176.300 0.194 0.000 0.989 212 D CA 1.222 55.416 54.000 0.322 0.000 0.827 212 D CB -0.199 40.855 40.800 0.423 0.000 0.966 212 D HN 0.066 nan 8.370 nan 0.000 0.456 213 V N 0.979 120.965 119.914 0.119 0.000 2.295 213 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 213 V C 2.545 178.719 176.094 0.134 0.000 1.049 213 V CA 1.773 64.122 62.300 0.082 0.000 1.024 213 V CB -0.654 31.188 31.823 0.031 0.000 0.648 213 V HN 0.127 nan 8.190 nan 0.000 0.447 214 S N 0.493 116.274 115.700 0.135 0.000 2.359 214 S HA -0.200 4.269 4.470 -0.002 0.000 0.224 214 S C 2.146 176.882 174.600 0.227 0.000 1.035 214 S CA 1.540 59.835 58.200 0.159 0.000 1.018 214 S CB -0.574 62.704 63.200 0.130 0.000 0.876 214 S HN 0.664 nan 8.310 nan 0.000 0.448 215 A N 0.809 123.772 122.820 0.239 0.000 2.121 215 A HA -0.023 4.296 4.320 -0.002 0.000 0.218 215 A C 1.978 179.686 177.584 0.206 0.000 1.154 215 A CA 1.156 53.351 52.037 0.264 0.000 0.679 215 A CB -0.122 19.018 19.000 0.234 0.000 0.795 215 A HN 0.456 nan 8.150 nan 0.000 0.458 216 K N -1.542 118.987 120.400 0.215 0.000 2.309 216 K HA 0.172 4.491 4.320 -0.002 0.000 0.210 216 K C 1.706 178.526 176.600 0.367 0.000 1.114 216 K CA 0.805 57.227 56.287 0.225 0.000 0.912 216 K CB 0.007 32.622 32.500 0.191 0.000 1.198 216 K HN 0.162 nan 8.250 nan 0.000 0.471 217 V N 1.242 121.343 119.914 0.312 0.000 2.407 217 V HA -0.088 4.030 4.120 -0.002 0.000 0.245 217 V C 2.283 178.610 176.094 0.389 0.000 1.041 217 V CA 2.174 64.689 62.300 0.358 0.000 1.040 217 V CB -0.766 31.143 31.823 0.143 0.000 0.671 217 V HN 0.502 nan 8.190 nan 0.000 0.455 218 G N -0.344 108.625 108.800 0.282 0.000 2.433 218 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.216 218 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.216 218 G C 1.572 176.632 174.900 0.267 0.000 1.186 218 G CA 1.113 46.354 45.100 0.235 0.000 0.779 218 G HN 0.446 nan 8.290 nan 0.000 0.543 219 F N 2.478 122.513 119.950 0.141 0.000 2.065 219 F HA -0.053 4.472 4.527 -0.002 0.000 0.298 219 F C 2.604 178.439 175.800 0.058 0.000 1.112 219 F CA 1.935 59.993 58.000 0.097 0.000 1.212 219 F CB -0.620 38.456 39.000 0.128 0.000 0.975 219 F HN 0.124 nan 8.300 nan 0.000 0.476 220 G N 0.769 109.851 108.800 0.470 0.000 2.446 220 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 220 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 220 G C 1.800 176.640 174.900 -0.101 0.000 1.168 220 G CA 1.238 46.402 45.100 0.106 0.000 0.771 220 G HN 0.458 nan 8.290 nan 0.000 0.551 221 L N 0.057 121.434 121.223 0.257 0.000 2.017 221 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 221 L C 2.907 179.799 176.870 0.037 0.000 1.073 221 L CA 0.809 55.794 54.840 0.241 0.000 0.745 221 L CB -0.432 41.807 42.059 0.300 0.000 0.894 221 L HN 0.206 nan 8.230 nan 0.000 0.432 222 I N -0.518 120.037 120.570 -0.025 0.000 2.127 222 I HA -0.337 3.832 4.170 -0.002 0.000 0.241 222 I C 2.519 178.512 176.117 -0.207 0.000 1.075 222 I CA 1.199 62.430 61.300 -0.115 0.000 1.334 222 I CB -0.327 37.569 38.000 -0.173 0.000 1.040 222 I HN 0.290 nan 8.210 nan 0.000 0.405 223 L N 1.091 122.120 121.223 -0.324 0.000 2.005 223 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 223 L C 2.337 178.975 176.870 -0.388 0.000 1.072 223 L CA 2.115 56.715 54.840 -0.399 0.000 0.744 223 L CB -0.794 40.983 42.059 -0.471 0.000 0.895 223 L HN 0.248 nan 8.230 nan 0.000 0.433 224 L N -0.373 120.599 121.223 -0.418 0.000 2.465 224 L HA -0.101 4.238 4.340 -0.002 0.000 0.224 224 L C 2.485 179.235 176.870 -0.200 0.000 1.145 224 L CA 0.460 55.004 54.840 -0.495 0.000 0.834 224 L CB -0.428 41.204 42.059 -0.712 0.000 0.944 224 L HN 0.295 nan 8.230 nan 0.000 0.451 225 R N 0.223 120.665 120.500 -0.097 0.000 2.300 225 R HA 0.028 4.367 4.340 -0.002 0.000 0.199 225 R C 1.050 177.351 176.300 0.003 0.000 0.920 225 R CA 0.135 56.246 56.100 0.018 0.000 1.046 225 R CB 0.405 30.739 30.300 0.056 0.000 0.984 225 R HN 0.353 nan 8.270 nan 0.000 0.493 226 S N -0.959 114.699 115.700 -0.071 0.000 2.652 226 S HA 0.162 4.631 4.470 -0.002 0.000 0.270 226 S C 0.650 175.258 174.600 0.014 0.000 1.243 226 S CA -0.804 57.364 58.200 -0.054 0.000 0.999 226 S CB 1.874 64.998 63.200 -0.126 0.000 0.973 226 S HN 0.284 nan 8.310 nan 0.000 0.544 227 R N 0.289 120.827 120.500 0.063 0.000 2.310 227 R HA 0.233 4.571 4.340 -0.002 0.000 0.202 227 R C 1.797 178.186 176.300 0.148 0.000 0.933 227 R CA 0.630 56.845 56.100 0.193 0.000 1.054 227 R CB -0.701 29.658 30.300 0.099 0.000 0.985 227 R HN 0.830 nan 8.270 nan 0.000 0.489 228 A N 1.064 123.869 122.820 -0.025 0.000 2.119 228 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 228 A C 1.890 179.341 177.584 -0.221 0.000 1.153 228 A CA 0.735 52.709 52.037 -0.104 0.000 0.692 228 A CB -0.450 18.452 19.000 -0.163 0.000 0.799 228 A HN 0.556 nan 8.150 nan 0.000 0.458 229 I N -5.018 115.339 120.570 -0.356 0.000 3.428 229 I HA 0.231 4.400 4.170 -0.002 0.000 0.286 229 I C -0.189 175.794 176.117 -0.224 0.000 1.287 229 I CA -0.214 60.774 61.300 -0.521 0.000 1.396 229 I CB -0.205 37.384 38.000 -0.685 0.000 1.062 229 I HN 0.017 nan 8.210 nan 0.000 0.471 230 F N 2.818 122.781 119.950 0.021 0.000 2.410 230 F HA 0.587 5.112 4.527 -0.002 0.000 0.348 230 F C 1.516 177.357 175.800 0.068 0.000 1.106 230 F CA -0.277 57.761 58.000 0.064 0.000 1.163 230 F CB 0.857 39.878 39.000 0.035 0.000 1.129 230 F HN -0.049 nan 8.300 nan 0.000 0.516 231 G N 0.000 108.948 108.800 0.246 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.194 45.100 0.157 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925