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 3coc_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA AGIMIGTGLV 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 0.000 174.674 174.700 -0.044 0.000 1.109 5 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 5 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 6 G N 3.722 112.470 108.800 -0.088 0.000 2.295 6 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.287 6 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.287 6 G C -0.134 174.851 174.900 0.142 0.000 1.055 6 G CA 0.453 45.509 45.100 -0.074 0.000 0.922 6 G HN 0.618 nan 8.290 nan 0.000 0.503 7 R N -0.377 120.235 120.500 0.186 0.000 2.734 7 R HA 0.208 4.547 4.340 -0.002 0.000 0.266 7 R C -1.155 175.341 176.300 0.327 0.000 1.044 7 R CA -0.928 55.305 56.100 0.222 0.000 1.128 7 R CB 0.475 30.899 30.300 0.207 0.000 1.010 7 R HN 0.074 nan 8.270 nan 0.000 0.461 8 P HA -0.198 nan 4.420 nan 0.000 0.221 8 P C 0.660 178.001 177.300 0.068 0.000 1.145 8 P CA 1.161 64.338 63.100 0.129 0.000 0.795 8 P CB 0.165 31.931 31.700 0.111 0.000 0.775 9 E N -0.526 119.777 120.200 0.170 0.000 2.474 9 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 9 E C 1.704 178.366 176.600 0.103 0.000 1.041 9 E CA 0.159 56.686 56.400 0.212 0.000 0.874 9 E CB -1.278 28.594 29.700 0.286 0.000 0.914 9 E HN 0.513 nan 8.360 nan 0.000 0.498 10 W N 1.283 122.603 121.300 0.033 0.000 2.350 10 W HA -0.171 4.489 4.660 -0.001 0.000 0.289 10 W C 1.377 177.846 176.519 -0.084 0.000 1.215 10 W CA 0.466 57.806 57.345 -0.009 0.000 1.236 10 W CB -0.684 28.766 29.460 -0.016 0.000 1.130 10 W HN 0.035 nan 8.180 nan 0.000 0.541 11 I N 0.576 120.369 120.570 -1.295 0.000 2.394 11 I HA -0.116 4.053 4.170 -0.002 0.000 0.251 11 I C 2.014 177.664 176.117 -0.779 0.000 1.136 11 I CA 1.288 61.708 61.300 -1.467 0.000 1.425 11 I CB -0.684 36.272 38.000 -1.739 0.000 1.079 11 I HN 0.004 nan 8.210 nan 0.000 0.425 12 W N -1.165 120.000 121.300 -0.225 0.000 2.518 12 W HA -0.046 4.613 4.660 -0.002 0.000 0.273 12 W C 2.055 178.576 176.519 0.003 0.000 1.247 12 W CA -0.367 56.925 57.345 -0.088 0.000 1.288 12 W CB -0.196 29.238 29.460 -0.043 0.000 1.107 12 W HN 0.065 nan 8.180 nan 0.000 0.586 13 L N 0.399 121.759 121.223 0.229 0.000 2.109 13 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 13 L C 2.442 179.427 176.870 0.191 0.000 1.086 13 L CA 1.827 56.832 54.840 0.274 0.000 0.760 13 L CB -1.477 40.704 42.059 0.203 0.000 0.910 13 L HN -0.011 nan 8.230 nan 0.000 0.437 14 A N -1.530 121.375 122.820 0.141 0.000 2.067 14 A HA -0.074 4.244 4.320 -0.002 0.000 0.217 14 A C 2.270 179.885 177.584 0.051 0.000 1.156 14 A CA 0.946 53.060 52.037 0.130 0.000 0.683 14 A CB -0.434 18.705 19.000 0.231 0.000 0.808 14 A HN 0.365 nan 8.150 nan 0.000 0.455 15 L N -1.131 120.103 121.223 0.018 0.000 2.209 15 L HA 0.047 4.386 4.340 -0.002 0.000 0.207 15 L C 2.401 179.251 176.870 -0.034 0.000 1.094 15 L CA 1.129 55.980 54.840 0.018 0.000 0.790 15 L CB -0.407 41.704 42.059 0.086 0.000 0.932 15 L HN 0.446 nan 8.230 nan 0.000 0.447 16 G N -1.178 107.537 108.800 -0.142 0.000 2.403 16 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.216 16 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.216 16 G C 1.427 176.082 174.900 -0.408 0.000 1.154 16 G CA 1.025 45.822 45.100 -0.506 0.000 0.784 16 G HN 0.292 nan 8.290 nan 0.000 0.538 17 T N 1.645 116.094 114.554 -0.174 0.000 2.746 17 T HA 0.023 4.372 4.350 -0.002 0.000 0.267 17 T C 2.819 177.651 174.700 0.219 0.000 1.039 17 T CA 1.471 63.588 62.100 0.029 0.000 1.142 17 T CB -0.302 68.566 68.868 -0.000 0.000 0.866 17 T HN 0.350 nan 8.240 nan 0.000 0.444 18 A N 1.283 124.172 122.820 0.114 0.000 1.873 18 A HA 0.050 4.369 4.320 -0.002 0.000 0.215 18 A C 2.314 179.934 177.584 0.061 0.000 1.186 18 A CA 1.136 53.240 52.037 0.112 0.000 0.616 18 A CB -0.841 18.196 19.000 0.061 0.000 0.823 18 A HN 0.458 nan 8.150 nan 0.000 0.442 19 L N -1.032 120.200 121.223 0.016 0.000 2.046 19 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 19 L C 2.825 179.690 176.870 -0.008 0.000 1.077 19 L CA 1.058 55.891 54.840 -0.011 0.000 0.747 19 L CB -0.558 41.488 42.059 -0.022 0.000 0.896 19 L HN 0.327 nan 8.230 nan 0.000 0.432 20 M N -0.222 119.399 119.600 0.034 0.000 2.132 20 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 20 M C 2.424 178.738 176.300 0.024 0.000 1.065 20 M CA 1.857 57.210 55.300 0.088 0.000 1.122 20 M CB -1.829 30.891 32.600 0.200 0.000 1.365 20 M HN 0.295 nan 8.290 nan 0.000 0.411 21 G N 0.288 109.110 108.800 0.037 0.000 2.421 21 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 21 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 21 G C 1.709 176.447 174.900 -0.269 0.000 1.171 21 G CA 0.532 45.379 45.100 -0.422 0.000 0.775 21 G HN 0.400 nan 8.290 nan 0.000 0.543 22 L N 0.720 121.861 121.223 -0.136 0.000 2.056 22 L HA 0.031 4.370 4.340 -0.002 0.000 0.207 22 L C 3.171 179.942 176.870 -0.166 0.000 1.078 22 L CA 0.995 55.763 54.840 -0.121 0.000 0.749 22 L CB -0.667 41.342 42.059 -0.083 0.000 0.901 22 L HN 0.328 nan 8.230 nan 0.000 0.433 23 G N -0.827 107.841 108.800 -0.220 0.000 2.408 23 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.217 23 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.217 23 G C 1.574 176.111 174.900 -0.606 0.000 1.150 23 G CA 1.196 46.019 45.100 -0.462 0.000 0.776 23 G HN 0.276 nan 8.290 nan 0.000 0.542 24 T N 1.523 115.916 114.554 -0.270 0.000 2.674 24 T HA -0.039 4.310 4.350 -0.002 0.000 0.265 24 T C 2.409 177.066 174.700 -0.071 0.000 1.039 24 T CA 0.903 62.935 62.100 -0.112 0.000 1.150 24 T CB -0.253 68.543 68.868 -0.122 0.000 0.864 24 T HN 0.141 nan 8.240 nan 0.000 0.427 25 L N -0.309 120.850 121.223 -0.106 0.000 2.083 25 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 25 L C 2.450 179.342 176.870 0.036 0.000 1.083 25 L CA 1.507 56.323 54.840 -0.040 0.000 0.752 25 L CB -0.578 41.447 42.059 -0.056 0.000 0.899 25 L HN 0.287 nan 8.230 nan 0.000 0.433 26 Y N 0.204 120.436 120.300 -0.114 0.000 2.200 26 Y HA -0.223 4.326 4.550 -0.002 0.000 0.290 26 Y C 2.326 178.326 175.900 0.168 0.000 1.137 26 Y CA 1.138 59.219 58.100 -0.031 0.000 1.163 26 Y CB -0.280 38.110 38.460 -0.117 0.000 0.988 26 Y HN -0.037 nan 8.280 nan 0.000 0.518 27 F N -0.235 119.710 119.950 -0.008 0.000 2.146 27 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 27 F C 2.552 178.354 175.800 0.004 0.000 1.096 27 F CA 0.856 58.861 58.000 0.010 0.000 1.275 27 F CB -1.416 37.664 39.000 0.132 0.000 1.008 27 F HN 0.124 nan 8.300 nan 0.000 0.480 28 L N -0.168 121.170 121.223 0.191 0.000 1.971 28 L HA -0.240 4.099 4.340 -0.002 0.000 0.215 28 L C 2.337 179.197 176.870 -0.015 0.000 1.072 28 L CA 1.574 56.461 54.840 0.079 0.000 0.758 28 L CB -0.504 41.582 42.059 0.044 0.000 0.889 28 L HN -0.039 nan 8.230 nan 0.000 0.433 29 V N 0.011 119.907 119.914 -0.030 0.000 2.490 29 V HA -0.311 3.807 4.120 -0.002 0.000 0.250 29 V C 2.516 178.527 176.094 -0.138 0.000 1.061 29 V CA 2.096 64.359 62.300 -0.062 0.000 1.064 29 V CB -0.619 31.193 31.823 -0.018 0.000 0.670 29 V HN 0.465 nan 8.190 nan 0.000 0.461 30 K N 0.058 120.331 120.400 -0.212 0.000 2.167 30 K HA -0.039 4.280 4.320 -0.002 0.000 0.203 30 K C 2.143 178.372 176.600 -0.619 0.000 1.052 30 K CA 1.136 57.235 56.287 -0.312 0.000 0.956 30 K CB -0.335 31.996 32.500 -0.281 0.000 0.735 30 K HN 0.485 nan 8.250 nan 0.000 0.451 31 G N 0.637 109.054 108.800 -0.638 0.000 2.421 31 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 31 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 31 G C 1.259 175.902 174.900 -0.428 0.000 1.143 31 G CA 0.333 44.912 45.100 -0.867 0.000 0.784 31 G HN 0.209 nan 8.290 nan 0.000 0.541 32 M N 1.215 120.672 119.600 -0.238 0.000 2.563 32 M HA 0.189 4.667 4.480 -0.002 0.000 0.231 32 M C 2.274 178.497 176.300 -0.128 0.000 1.136 32 M CA 0.390 55.606 55.300 -0.140 0.000 1.026 32 M CB 0.677 33.229 32.600 -0.080 0.000 1.597 32 M HN 0.269 nan 8.290 nan 0.000 0.495 33 G N -0.221 108.474 108.800 -0.174 0.000 2.673 33 G HA2 0.119 4.078 3.960 -0.002 0.000 0.208 33 G HA3 0.119 4.078 3.960 -0.002 0.000 0.208 33 G C 0.508 175.347 174.900 -0.103 0.000 1.128 33 G CA -0.146 44.885 45.100 -0.115 0.000 0.805 33 G HN 0.184 nan 8.290 nan 0.000 0.526 34 V N 2.117 121.927 119.914 -0.173 0.000 2.655 34 V HA 0.211 4.330 4.120 -0.002 0.000 0.300 34 V C 1.570 177.632 176.094 -0.054 0.000 1.044 34 V CA 0.945 63.182 62.300 -0.104 0.000 1.095 34 V CB 1.532 33.238 31.823 -0.196 0.000 0.952 34 V HN 0.438 nan 8.190 nan 0.000 0.485 35 S N 1.462 117.168 115.700 0.010 0.000 2.497 35 S HA 0.055 4.524 4.470 -0.002 0.000 0.218 35 S C 0.549 175.168 174.600 0.031 0.000 1.023 35 S CA -0.092 58.118 58.200 0.017 0.000 0.913 35 S CB -0.100 63.119 63.200 0.031 0.000 0.800 35 S HN 0.788 nan 8.310 nan 0.000 0.505 36 D N 3.575 124.010 120.400 0.059 0.000 2.450 36 D HA 0.227 4.866 4.640 -0.002 0.000 0.247 36 D C -1.587 174.721 176.300 0.012 0.000 1.162 36 D CA -1.518 52.520 54.000 0.063 0.000 0.879 36 D CB 1.120 41.981 40.800 0.103 0.000 1.163 36 D HN 0.012 nan 8.370 nan 0.000 0.472 37 P HA -0.131 nan 4.420 nan 0.000 0.214 37 P C 0.853 178.145 177.300 -0.014 0.000 1.163 37 P CA 0.925 64.025 63.100 0.000 0.000 0.883 37 P CB 0.193 31.895 31.700 0.004 0.000 0.788 38 D N -0.926 119.471 120.400 -0.005 0.000 2.123 38 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 38 D C 1.907 178.232 176.300 0.042 0.000 0.992 38 D CA 1.555 55.549 54.000 -0.009 0.000 0.833 38 D CB -0.227 40.610 40.800 0.063 0.000 0.954 38 D HN 0.030 nan 8.370 nan 0.000 0.455 39 A N 1.409 124.214 122.820 -0.024 0.000 1.902 39 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 39 A C 2.119 179.810 177.584 0.179 0.000 1.181 39 A CA 1.210 53.218 52.037 -0.047 0.000 0.623 39 A CB -0.229 18.536 19.000 -0.392 0.000 0.818 39 A HN 0.013 nan 8.150 nan 0.000 0.443 40 K N 0.031 120.482 120.400 0.084 0.000 2.063 40 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 40 K C 2.051 178.699 176.600 0.080 0.000 1.048 40 K CA 1.757 58.096 56.287 0.086 0.000 0.928 40 K CB -0.376 32.132 32.500 0.013 0.000 0.713 40 K HN 0.658 nan 8.250 nan 0.000 0.442 41 K N -0.113 120.280 120.400 -0.012 0.000 2.009 41 K HA -0.148 4.171 4.320 -0.002 0.000 0.210 41 K C 2.122 178.650 176.600 -0.120 0.000 1.049 41 K CA 1.515 57.731 56.287 -0.119 0.000 0.929 41 K CB -0.205 32.139 32.500 -0.261 0.000 0.714 41 K HN -0.066 nan 8.250 nan 0.000 0.440 42 F N -0.072 119.854 119.950 -0.039 0.000 2.186 42 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 42 F C 2.054 177.777 175.800 -0.127 0.000 1.090 42 F CA 1.064 59.005 58.000 -0.098 0.000 1.307 42 F CB -0.563 38.320 39.000 -0.196 0.000 1.019 42 F HN 0.075 nan 8.300 nan 0.000 0.489 43 Y N -0.332 120.019 120.300 0.085 0.000 2.242 43 Y HA -0.136 4.412 4.550 -0.002 0.000 0.291 43 Y C 2.442 178.354 175.900 0.021 0.000 1.137 43 Y CA 1.103 59.206 58.100 0.005 0.000 1.181 43 Y CB -0.847 37.595 38.460 -0.029 0.000 0.989 43 Y HN 0.007 nan 8.280 nan 0.000 0.527 44 A N -0.527 122.396 122.820 0.172 0.000 1.968 44 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 44 A C 2.157 179.799 177.584 0.095 0.000 1.169 44 A CA 1.267 53.371 52.037 0.111 0.000 0.638 44 A CB -0.773 18.265 19.000 0.063 0.000 0.812 44 A HN 0.465 nan 8.150 nan 0.000 0.446 45 I N -0.706 119.914 120.570 0.083 0.000 2.333 45 I HA -0.135 4.033 4.170 -0.002 0.000 0.246 45 I C 2.177 178.362 176.117 0.114 0.000 1.106 45 I CA 1.505 62.858 61.300 0.089 0.000 1.411 45 I CB -0.343 37.705 38.000 0.080 0.000 1.082 45 I HN 0.192 nan 8.210 nan 0.000 0.420 46 T N -0.350 114.263 114.554 0.099 0.000 3.035 46 T HA -0.073 4.276 4.350 -0.002 0.000 0.268 46 T C 1.776 176.567 174.700 0.152 0.000 1.109 46 T CA 1.344 63.484 62.100 0.067 0.000 1.119 46 T CB -0.141 68.653 68.868 -0.123 0.000 0.900 46 T HN 0.318 nan 8.240 nan 0.000 0.503 47 T N 1.944 116.618 114.554 0.201 0.000 3.009 47 T HA 0.139 4.488 4.350 -0.002 0.000 0.258 47 T C 1.778 176.618 174.700 0.233 0.000 1.063 47 T CA 0.170 62.462 62.100 0.319 0.000 1.139 47 T CB -0.197 68.833 68.868 0.271 0.000 0.890 47 T HN 0.141 nan 8.240 nan 0.000 0.471 48 L N 1.785 123.109 121.223 0.169 0.000 2.141 48 L HA 0.042 4.381 4.340 -0.002 0.000 0.209 48 L C 2.246 179.210 176.870 0.157 0.000 1.094 48 L CA 1.310 56.231 54.840 0.135 0.000 0.763 48 L CB -0.767 41.353 42.059 0.102 0.000 0.908 48 L HN 0.034 nan 8.230 nan 0.000 0.437 49 V N 1.563 121.584 119.914 0.178 0.000 2.233 49 V HA -0.182 3.937 4.120 -0.002 0.000 0.247 49 V C -0.234 175.989 176.094 0.216 0.000 1.050 49 V CA 2.456 64.867 62.300 0.186 0.000 1.010 49 V CB -2.056 29.866 31.823 0.164 0.000 0.637 49 V HN 0.441 nan 8.190 nan 0.000 0.444 50 P HA -0.016 nan 4.420 nan 0.000 0.233 50 P C 1.298 178.730 177.300 0.220 0.000 1.167 50 P CA 1.629 64.871 63.100 0.237 0.000 0.770 50 P CB 0.145 31.987 31.700 0.235 0.000 0.837 51 A N 0.180 123.115 122.820 0.192 0.000 1.930 51 A HA -0.034 4.285 4.320 -0.002 0.000 0.215 51 A C 2.241 179.959 177.584 0.224 0.000 1.176 51 A CA 0.843 52.984 52.037 0.174 0.000 0.632 51 A CB -1.254 17.817 19.000 0.118 0.000 0.819 51 A HN 0.105 nan 8.150 nan 0.000 0.445 52 I N -0.321 120.359 120.570 0.184 0.000 2.286 52 I HA -0.181 3.987 4.170 -0.002 0.000 0.245 52 I C 2.916 179.139 176.117 0.177 0.000 1.104 52 I CA 0.906 62.297 61.300 0.152 0.000 1.397 52 I CB -0.277 37.810 38.000 0.145 0.000 1.072 52 I HN 0.320 nan 8.210 nan 0.000 0.417 53 A N 0.814 123.773 122.820 0.231 0.000 1.933 53 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 53 A C 2.238 180.033 177.584 0.350 0.000 1.175 53 A CA 1.441 53.648 52.037 0.284 0.000 0.628 53 A CB -0.941 18.262 19.000 0.337 0.000 0.814 53 A HN 0.471 nan 8.150 nan 0.000 0.444 54 F N 2.014 122.062 119.950 0.163 0.000 2.102 54 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 54 F C 2.722 178.587 175.800 0.109 0.000 1.105 54 F CA 2.551 60.627 58.000 0.127 0.000 1.239 54 F CB -0.772 38.272 39.000 0.073 0.000 0.991 54 F HN 0.330 nan 8.300 nan 0.000 0.474 55 T N -1.385 113.213 114.554 0.072 0.000 2.788 55 T HA -0.217 4.132 4.350 -0.002 0.000 0.268 55 T C 1.885 176.501 174.700 -0.139 0.000 1.044 55 T CA 1.595 63.645 62.100 -0.083 0.000 1.139 55 T CB -0.414 68.478 68.868 0.040 0.000 0.867 55 T HN 0.248 nan 8.240 nan 0.000 0.454 56 M N -0.391 119.158 119.600 -0.085 0.000 2.236 56 M HA 0.184 4.663 4.480 -0.002 0.000 0.266 56 M C 2.095 178.263 176.300 -0.219 0.000 1.070 56 M CA 1.023 56.220 55.300 -0.172 0.000 1.137 56 M CB -1.195 31.281 32.600 -0.205 0.000 1.378 56 M HN 0.278 nan 8.290 nan 0.000 0.426 57 Y N 0.564 120.752 120.300 -0.187 0.000 2.293 57 Y HA -0.100 4.449 4.550 -0.002 0.000 0.291 57 Y C 2.395 178.176 175.900 -0.197 0.000 1.137 57 Y CA 1.209 59.205 58.100 -0.173 0.000 1.202 57 Y CB -0.249 38.150 38.460 -0.102 0.000 0.990 57 Y HN 0.117 nan 8.280 nan 0.000 0.537 58 L N -1.436 119.696 121.223 -0.152 0.000 2.109 58 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 58 L C 2.229 179.026 176.870 -0.122 0.000 1.086 58 L CA 1.249 55.952 54.840 -0.229 0.000 0.760 58 L CB -0.293 41.464 42.059 -0.503 0.000 0.910 58 L HN 0.125 nan 8.230 nan 0.000 0.437 59 S N -0.271 115.351 115.700 -0.130 0.000 2.368 59 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 59 S C 1.876 176.494 174.600 0.031 0.000 1.029 59 S CA 1.397 59.560 58.200 -0.061 0.000 0.988 59 S CB -0.129 62.989 63.200 -0.136 0.000 0.838 59 S HN 0.363 nan 8.310 nan 0.000 0.462 60 M N 0.532 120.089 119.600 -0.072 0.000 2.159 60 M HA -0.071 4.408 4.480 -0.002 0.000 0.263 60 M C 2.184 178.498 176.300 0.024 0.000 1.063 60 M CA 1.036 56.302 55.300 -0.056 0.000 1.110 60 M CB -0.447 31.974 32.600 -0.298 0.000 1.374 60 M HN 0.265 nan 8.290 nan 0.000 0.411 61 L N 0.701 121.936 121.223 0.020 0.000 2.083 61 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 61 L C 1.782 178.689 176.870 0.061 0.000 1.083 61 L CA 1.813 56.698 54.840 0.075 0.000 0.752 61 L CB -0.402 41.700 42.059 0.073 0.000 0.899 61 L HN 0.267 nan 8.230 nan 0.000 0.433 62 L N -0.648 120.616 121.223 0.069 0.000 2.627 62 L HA 0.235 4.574 4.340 -0.002 0.000 0.233 62 L C 1.409 178.327 176.870 0.080 0.000 1.144 62 L CA 0.562 55.459 54.840 0.095 0.000 0.892 62 L CB -0.615 41.538 42.059 0.156 0.000 1.039 62 L HN 0.579 nan 8.230 nan 0.000 0.442 63 G N -1.623 107.199 108.800 0.036 0.000 2.159 63 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.227 63 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.227 63 G C -0.095 174.630 174.900 -0.292 0.000 0.986 63 G CA -0.487 44.539 45.100 -0.122 0.000 0.651 63 G HN 0.223 nan 8.290 nan 0.000 0.523 64 Y N -0.550 119.729 120.300 -0.036 0.000 2.545 64 Y HA 0.521 5.070 4.550 -0.002 0.000 0.324 64 Y C 1.642 177.424 175.900 -0.197 0.000 1.220 64 Y CA 0.112 58.161 58.100 -0.084 0.000 1.290 64 Y CB 1.229 39.630 38.460 -0.098 0.000 1.355 64 Y HN 0.960 nan 8.280 nan 0.000 0.516 65 G N 0.540 109.177 108.800 -0.271 0.000 2.179 65 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 65 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 65 G C -0.881 173.692 174.900 -0.544 0.000 1.010 65 G CA 0.332 44.869 45.100 -0.939 0.000 0.736 65 G HN 0.495 nan 8.290 nan 0.000 0.513 66 L N 0.435 121.543 121.223 -0.191 0.000 2.381 66 L HA 0.897 5.236 4.340 -0.002 0.000 0.274 66 L C -0.204 176.678 176.870 0.021 0.000 0.988 66 L CA -0.058 54.663 54.840 -0.199 0.000 0.824 66 L CB 2.419 44.258 42.059 -0.366 0.000 1.263 66 L HN 0.212 nan 8.230 nan 0.000 0.410 67 T N 5.370 119.968 114.554 0.073 0.000 2.903 67 T HA 0.604 4.953 4.350 -0.002 0.000 0.299 67 T C -0.913 173.784 174.700 -0.005 0.000 1.093 67 T CA -0.708 61.446 62.100 0.090 0.000 1.002 67 T CB 0.947 69.924 68.868 0.182 0.000 1.127 67 T HN 0.520 nan 8.240 nan 0.000 0.488 68 M N 4.400 123.985 119.600 -0.026 0.000 2.069 68 M HA 0.388 4.867 4.480 -0.002 0.000 0.349 68 M C -0.641 175.638 176.300 -0.035 0.000 1.194 68 M CA -0.574 54.693 55.300 -0.055 0.000 1.081 68 M CB 0.477 33.035 32.600 -0.070 0.000 1.500 68 M HN 0.273 nan 8.290 nan 0.000 0.438 69 V N 6.955 126.859 119.914 -0.016 0.000 2.472 69 V HA 0.488 4.607 4.120 -0.002 0.000 0.290 69 V C -2.014 174.065 176.094 -0.025 0.000 1.037 69 V CA -1.376 60.951 62.300 0.044 0.000 0.908 69 V CB 1.842 33.767 31.823 0.170 0.000 0.985 69 V HN 0.591 nan 8.190 nan 0.000 0.454 70 P HA 0.579 nan 4.420 nan 0.000 0.297 70 P C -1.263 176.060 177.300 0.039 0.000 1.319 70 P CA -0.179 62.873 63.100 -0.079 0.000 0.810 70 P CB 0.968 32.645 31.700 -0.039 0.000 0.947 71 F N -1.522 118.330 119.950 -0.163 0.000 2.793 71 F HA 0.529 5.055 4.527 -0.002 0.000 0.316 71 F C 0.496 176.128 175.800 -0.280 0.000 1.147 71 F CA -0.240 57.621 58.000 -0.233 0.000 0.930 71 F CB 0.050 38.831 39.000 -0.364 0.000 1.277 71 F HN 0.538 nan 8.300 nan 0.000 0.443 72 G N 0.286 109.106 108.800 0.034 0.000 2.166 72 G HA2 0.220 4.179 3.960 -0.002 0.000 0.260 72 G HA3 0.220 4.179 3.960 -0.002 0.000 0.260 72 G C 1.542 176.453 174.900 0.017 0.000 0.986 72 G CA 1.292 46.472 45.100 0.133 0.000 0.683 72 G HN 2.959 nan 8.290 nan 0.000 0.527 73 G N -1.896 106.879 108.800 -0.041 0.000 2.176 73 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.253 73 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.253 73 G C 0.058 174.891 174.900 -0.111 0.000 0.979 73 G CA 1.130 46.201 45.100 -0.049 0.000 0.641 73 G HN 1.017 nan 8.290 nan 0.000 0.530 74 E N -0.777 119.290 120.200 -0.221 0.000 2.299 74 E HA 0.629 4.978 4.350 -0.002 0.000 0.260 74 E C -0.417 175.995 176.600 -0.314 0.000 0.944 74 E CA -0.996 55.252 56.400 -0.254 0.000 0.815 74 E CB 0.981 30.503 29.700 -0.297 0.000 1.252 74 E HN 0.099 nan 8.360 nan 0.000 0.418 75 Q N 1.190 120.842 119.800 -0.246 0.000 2.509 75 Q HA 0.280 4.619 4.340 -0.002 0.000 0.236 75 Q C -1.460 174.388 176.000 -0.254 0.000 1.073 75 Q CA -0.290 55.384 55.803 -0.216 0.000 0.867 75 Q CB -0.044 28.614 28.738 -0.134 0.000 1.181 75 Q HN 0.275 nan 8.270 nan 0.000 0.526 76 N N 4.124 122.600 118.700 -0.374 0.000 2.472 76 N HA 0.298 5.037 4.740 -0.002 0.000 0.277 76 N C -2.519 172.896 175.510 -0.157 0.000 1.081 76 N CA -1.458 51.396 53.050 -0.327 0.000 0.973 76 N CB 0.870 38.993 38.487 -0.606 0.000 1.105 76 N HN 0.306 nan 8.380 nan 0.000 0.470 77 P HA 0.129 nan 4.420 nan 0.000 0.274 77 P C -0.868 176.360 177.300 -0.120 0.000 1.291 77 P CA 0.073 63.085 63.100 -0.147 0.000 0.815 77 P CB 0.368 31.973 31.700 -0.158 0.000 0.897 78 I N 5.014 125.534 120.570 -0.082 0.000 2.355 78 I HA 0.205 4.373 4.170 -0.002 0.000 0.288 78 I C 0.143 176.271 176.117 0.018 0.000 0.999 78 I CA -1.200 60.119 61.300 0.031 0.000 1.163 78 I CB 0.635 38.713 38.000 0.130 0.000 1.316 78 I HN 0.268 nan 8.210 nan 0.000 0.454 79 Y N 6.248 126.595 120.300 0.079 0.000 2.627 79 Y HA 0.071 4.620 4.550 -0.002 0.000 0.347 79 Y C 1.225 177.124 175.900 -0.002 0.000 1.099 79 Y CA -0.347 57.725 58.100 -0.046 0.000 1.408 79 Y CB 0.374 38.747 38.460 -0.145 0.000 1.247 79 Y HN 0.634 nan 8.280 nan 0.000 0.506 80 W N 0.934 122.326 121.300 0.154 0.000 2.800 80 W HA 0.112 4.771 4.660 -0.002 0.000 0.249 80 W C 0.924 177.499 176.519 0.094 0.000 1.294 80 W CA 0.776 58.243 57.345 0.204 0.000 1.402 80 W CB -0.734 28.794 29.460 0.114 0.000 1.126 80 W HN 0.538 nan 8.180 nan 0.000 0.652 81 A N 2.019 124.503 122.820 -0.561 0.000 2.070 81 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 81 A C 2.183 179.477 177.584 -0.483 0.000 1.159 81 A CA 1.223 52.876 52.037 -0.639 0.000 0.656 81 A CB -0.685 17.925 19.000 -0.650 0.000 0.800 81 A HN 0.332 nan 8.150 nan 0.000 0.453 82 R N -1.633 118.479 120.500 -0.646 0.000 2.096 82 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 82 R C 1.636 177.092 176.300 -1.406 0.000 1.127 82 R CA 1.842 57.182 56.100 -1.266 0.000 0.968 82 R CB -0.441 28.817 30.300 -1.736 0.000 0.861 82 R HN 0.728 nan 8.270 nan 0.000 0.440 83 Y N -0.290 119.676 120.300 -0.556 0.000 2.457 83 Y HA 0.064 4.612 4.550 -0.002 0.000 0.292 83 Y C 2.315 178.147 175.900 -0.113 0.000 1.125 83 Y CA 0.532 58.503 58.100 -0.216 0.000 1.254 83 Y CB -0.154 38.305 38.460 -0.002 0.000 1.012 83 Y HN 0.084 nan 8.280 nan 0.000 0.555 84 A N -0.216 122.636 122.820 0.053 0.000 2.014 84 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 84 A C 1.959 179.637 177.584 0.156 0.000 1.163 84 A CA 1.672 53.799 52.037 0.150 0.000 0.652 84 A CB -0.417 18.695 19.000 0.187 0.000 0.808 84 A HN 0.416 nan 8.150 nan 0.000 0.449 85 D N -0.935 119.429 120.400 -0.060 0.000 2.154 85 D HA -0.137 4.501 4.640 -0.002 0.000 0.211 85 D C 1.677 178.051 176.300 0.122 0.000 0.977 85 D CA 1.025 55.018 54.000 -0.012 0.000 0.869 85 D CB -0.347 40.287 40.800 -0.277 0.000 1.022 85 D HN 0.492 nan 8.370 nan 0.000 0.461 86 W N 1.046 122.300 121.300 -0.077 0.000 2.364 86 W HA -0.071 4.588 4.660 -0.001 0.000 0.281 86 W C 2.232 178.660 176.519 -0.151 0.000 1.219 86 W CA -0.028 57.225 57.345 -0.152 0.000 1.220 86 W CB -1.385 27.913 29.460 -0.271 0.000 1.127 86 W HN 0.135 nan 8.180 nan 0.000 0.556 87 L N -0.457 120.766 121.223 0.001 0.000 2.131 87 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 87 L C 1.719 178.342 176.870 -0.412 0.000 1.092 87 L CA 1.995 56.663 54.840 -0.286 0.000 0.759 87 L CB -0.759 40.965 42.059 -0.558 0.000 0.903 87 L HN -0.179 nan 8.230 nan 0.000 0.435 88 F N -2.086 117.926 119.950 0.103 0.000 2.694 88 F HA 0.147 4.672 4.527 -0.002 0.000 0.292 88 F C 2.300 178.156 175.800 0.094 0.000 1.121 88 F CA 0.700 58.754 58.000 0.089 0.000 1.352 88 F CB -0.971 38.076 39.000 0.078 0.000 1.107 88 F HN 0.081 nan 8.300 nan 0.000 0.597 89 T N -3.110 111.598 114.554 0.257 0.000 3.009 89 T HA -0.085 4.263 4.350 -0.002 0.000 0.258 89 T C 2.035 176.804 174.700 0.116 0.000 1.063 89 T CA 1.379 63.593 62.100 0.191 0.000 1.139 89 T CB -0.957 68.037 68.868 0.210 0.000 0.890 89 T HN 0.281 nan 8.240 nan 0.000 0.471 90 T N 0.831 115.422 114.554 0.061 0.000 2.737 90 T HA 0.035 4.384 4.350 -0.002 0.000 0.265 90 T C -0.169 174.646 174.700 0.192 0.000 1.038 90 T CA 0.893 63.024 62.100 0.051 0.000 1.144 90 T CB -1.676 67.091 68.868 -0.168 0.000 0.866 90 T HN 0.336 nan 8.240 nan 0.000 0.434 91 P HA 0.091 nan 4.420 nan 0.000 0.223 91 P C 1.627 179.013 177.300 0.144 0.000 1.151 91 P CA 0.669 63.857 63.100 0.145 0.000 0.787 91 P CB -0.209 31.561 31.700 0.116 0.000 0.788 92 L N -1.188 120.121 121.223 0.143 0.000 2.179 92 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 92 L C 2.675 179.610 176.870 0.108 0.000 1.096 92 L CA 0.800 55.717 54.840 0.128 0.000 0.779 92 L CB -0.619 41.520 42.059 0.135 0.000 0.922 92 L HN -0.108 nan 8.230 nan 0.000 0.443 93 L N -1.103 120.164 121.223 0.075 0.000 2.240 93 L HA -0.163 4.176 4.340 -0.002 0.000 0.211 93 L C 2.230 179.142 176.870 0.071 0.000 1.106 93 L CA 0.339 55.149 54.840 -0.050 0.000 0.793 93 L CB -0.186 41.791 42.059 -0.137 0.000 0.927 93 L HN 0.225 nan 8.230 nan 0.000 0.446 94 L N -0.810 120.485 121.223 0.120 0.000 2.217 94 L HA -0.131 4.208 4.340 -0.002 0.000 0.211 94 L C 2.181 179.170 176.870 0.199 0.000 1.107 94 L CA 1.358 56.264 54.840 0.111 0.000 0.783 94 L CB -0.774 41.342 42.059 0.095 0.000 0.919 94 L HN 0.182 nan 8.230 nan 0.000 0.442 95 L N -0.834 120.497 121.223 0.180 0.000 2.109 95 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 95 L C 2.105 179.104 176.870 0.214 0.000 1.086 95 L CA 1.571 56.514 54.840 0.172 0.000 0.760 95 L CB -0.675 41.455 42.059 0.118 0.000 0.910 95 L HN 0.192 nan 8.230 nan 0.000 0.437 96 D N -0.372 120.189 120.400 0.269 0.000 2.104 96 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 96 D C 2.285 178.863 176.300 0.463 0.000 0.994 96 D CA 1.644 55.895 54.000 0.418 0.000 0.830 96 D CB -0.092 41.008 40.800 0.500 0.000 0.959 96 D HN 0.349 nan 8.370 nan 0.000 0.452 97 L N 0.382 121.875 121.223 0.451 0.000 2.141 97 L HA -0.122 4.217 4.340 -0.002 0.000 0.209 97 L C 2.509 179.648 176.870 0.448 0.000 1.094 97 L CA 0.933 56.072 54.840 0.499 0.000 0.763 97 L CB -0.275 42.106 42.059 0.537 0.000 0.908 97 L HN -0.029 nan 8.230 nan 0.000 0.437 98 A N 0.115 123.203 122.820 0.447 0.000 1.898 98 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 98 A C 2.199 179.761 177.584 -0.036 0.000 1.181 98 A CA 1.139 53.273 52.037 0.163 0.000 0.620 98 A CB -0.567 18.588 19.000 0.259 0.000 0.819 98 A HN 0.346 nan 8.150 nan 0.000 0.442 99 L N -1.075 120.200 121.223 0.087 0.000 2.141 99 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 99 L C 2.470 179.441 176.870 0.167 0.000 1.094 99 L CA 0.559 55.426 54.840 0.046 0.000 0.763 99 L CB -0.485 41.514 42.059 -0.100 0.000 0.908 99 L HN 0.345 nan 8.230 nan 0.000 0.437 100 L N 0.059 121.430 121.223 0.245 0.000 2.046 100 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 100 L C 2.201 179.016 176.870 -0.092 0.000 1.077 100 L CA 1.744 56.663 54.840 0.131 0.000 0.747 100 L CB -0.244 41.860 42.059 0.075 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.432 101 V N -3.988 115.751 119.914 -0.293 0.000 3.596 101 V HA 0.243 4.362 4.120 -0.002 0.000 0.289 101 V C 0.721 176.603 176.094 -0.352 0.000 1.336 101 V CA 0.551 62.587 62.300 -0.439 0.000 1.137 101 V CB -0.691 30.649 31.823 -0.805 0.000 0.966 101 V HN 0.576 nan 8.190 nan 0.000 0.428 102 D N 0.259 120.508 120.400 -0.252 0.000 2.746 102 D HA -0.150 4.489 4.640 -0.002 0.000 0.236 102 D C 0.498 176.646 176.300 -0.253 0.000 1.129 102 D CA 0.779 54.662 54.000 -0.194 0.000 0.691 102 D CB -1.148 39.569 40.800 -0.139 0.000 1.077 102 D HN 1.178 nan 8.370 nan 0.000 0.432 103 A N 0.389 122.979 122.820 -0.382 0.000 2.475 103 A HA 0.298 4.617 4.320 -0.002 0.000 0.239 103 A C 0.651 178.131 177.584 -0.175 0.000 1.087 103 A CA 0.599 52.396 52.037 -0.400 0.000 0.779 103 A CB 0.359 19.002 19.000 -0.594 0.000 1.036 103 A HN 0.393 nan 8.150 nan 0.000 0.506 104 D N -0.209 120.129 120.400 -0.105 0.000 2.348 104 D HA 0.127 4.766 4.640 -0.002 0.000 0.249 104 D C 0.924 177.223 176.300 -0.001 0.000 1.110 104 D CA -0.258 53.717 54.000 -0.042 0.000 0.967 104 D CB 0.969 41.757 40.800 -0.020 0.000 1.139 104 D HN 0.708 nan 8.370 nan 0.000 0.466 105 Q N 0.845 120.648 119.800 0.006 0.000 2.135 105 Q HA -0.123 4.216 4.340 -0.002 0.000 0.204 105 Q C 1.865 177.893 176.000 0.046 0.000 0.981 105 Q CA 1.696 57.513 55.803 0.024 0.000 0.856 105 Q CB -0.244 28.503 28.738 0.015 0.000 0.902 105 Q HN 0.709 nan 8.270 nan 0.000 0.425 106 G N -0.723 108.105 108.800 0.046 0.000 2.408 106 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 106 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 106 G C 1.317 176.276 174.900 0.097 0.000 1.150 106 G CA 1.191 46.329 45.100 0.063 0.000 0.776 106 G HN 0.341 nan 8.290 nan 0.000 0.542 107 T N 1.569 116.187 114.554 0.107 0.000 2.708 107 T HA -0.058 4.291 4.350 -0.002 0.000 0.266 107 T C 2.388 177.203 174.700 0.193 0.000 1.037 107 T CA 1.043 63.246 62.100 0.171 0.000 1.146 107 T CB -0.179 68.805 68.868 0.192 0.000 0.865 107 T HN 0.249 nan 8.240 nan 0.000 0.435 108 I N 0.776 121.442 120.570 0.160 0.000 2.226 108 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 108 I C 2.447 178.642 176.117 0.130 0.000 1.100 108 I CA 1.098 62.493 61.300 0.158 0.000 1.374 108 I CB -0.433 37.633 38.000 0.112 0.000 1.057 108 I HN 0.199 nan 8.210 nan 0.000 0.413 109 L N 0.753 122.041 121.223 0.107 0.000 2.046 109 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 109 L C 2.760 179.696 176.870 0.109 0.000 1.077 109 L CA 1.668 56.563 54.840 0.092 0.000 0.747 109 L CB -0.320 41.782 42.059 0.071 0.000 0.896 109 L HN 0.243 nan 8.230 nan 0.000 0.432 110 A N -0.464 122.437 122.820 0.136 0.000 1.969 110 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 110 A C 2.143 179.871 177.584 0.238 0.000 1.169 110 A CA 1.115 53.260 52.037 0.179 0.000 0.635 110 A CB -0.461 18.675 19.000 0.226 0.000 0.810 110 A HN 0.471 nan 8.150 nan 0.000 0.445 111 L N -0.781 120.559 121.223 0.195 0.000 2.131 111 L HA -0.089 4.250 4.340 -0.002 0.000 0.206 111 L C 2.417 179.372 176.870 0.142 0.000 1.087 111 L CA 0.691 55.623 54.840 0.153 0.000 0.767 111 L CB -0.210 41.898 42.059 0.082 0.000 0.917 111 L HN 0.245 nan 8.230 nan 0.000 0.441 112 V N -0.295 119.696 119.914 0.129 0.000 2.453 112 V HA -0.129 3.990 4.120 -0.002 0.000 0.247 112 V C 2.545 178.695 176.094 0.093 0.000 1.048 112 V CA 1.771 64.137 62.300 0.110 0.000 1.049 112 V CB -0.943 30.940 31.823 0.100 0.000 0.672 112 V HN 0.542 nan 8.190 nan 0.000 0.457 113 G N -0.192 108.664 108.800 0.094 0.000 2.402 113 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 113 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 113 G C 1.778 176.720 174.900 0.071 0.000 1.162 113 G CA 0.971 46.112 45.100 0.068 0.000 0.777 113 G HN 0.577 nan 8.290 nan 0.000 0.539 114 A N 1.202 124.093 122.820 0.119 0.000 1.902 114 A HA 0.246 4.565 4.320 -0.002 0.000 0.217 114 A C 2.796 180.449 177.584 0.114 0.000 1.181 114 A CA 2.261 54.383 52.037 0.142 0.000 0.623 114 A CB -0.748 18.448 19.000 0.328 0.000 0.818 114 A HN 0.779 nan 8.150 nan 0.000 0.443 115 A N -0.556 122.334 122.820 0.117 0.000 1.933 115 A HA 0.145 4.464 4.320 -0.002 0.000 0.218 115 A C 2.370 179.978 177.584 0.040 0.000 1.175 115 A CA 1.836 53.929 52.037 0.093 0.000 0.628 115 A CB -1.261 17.809 19.000 0.117 0.000 0.814 115 A HN 0.705 nan 8.150 nan 0.000 0.444 116 G N -0.069 108.751 108.800 0.032 0.000 2.408 116 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.217 116 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.217 116 G C 1.522 176.421 174.900 -0.001 0.000 1.150 116 G CA 1.055 46.155 45.100 0.000 0.000 0.776 116 G HN 0.469 nan 8.290 nan 0.000 0.542 117 I N 0.351 120.929 120.570 0.014 0.000 2.202 117 I HA -0.165 4.003 4.170 -0.002 0.000 0.242 117 I C 2.773 178.897 176.117 0.011 0.000 1.091 117 I CA 1.327 62.635 61.300 0.013 0.000 1.368 117 I CB -0.224 37.785 38.000 0.015 0.000 1.058 117 I HN 0.237 nan 8.210 nan 0.000 0.410 118 M N 0.872 120.479 119.600 0.012 0.000 2.082 118 M HA -0.264 4.215 4.480 -0.002 0.000 0.258 118 M C 2.117 178.417 176.300 -0.000 0.000 1.069 118 M CA 2.118 57.413 55.300 -0.009 0.000 1.102 118 M CB -0.010 32.583 32.600 -0.011 0.000 1.336 118 M HN 0.097 nan 8.290 nan 0.000 0.404 119 I N -0.010 120.574 120.570 0.025 0.000 2.500 119 I HA -0.047 4.122 4.170 -0.002 0.000 0.252 119 I C 2.633 178.765 176.117 0.026 0.000 1.142 119 I CA 1.305 62.669 61.300 0.106 0.000 1.451 119 I CB -2.234 35.838 38.000 0.119 0.000 1.093 119 I HN 0.441 nan 8.210 nan 0.000 0.430 120 G N 1.383 110.163 108.800 -0.033 0.000 2.414 120 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.215 120 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.215 120 G C 1.714 176.518 174.900 -0.160 0.000 1.188 120 G CA 1.559 46.599 45.100 -0.100 0.000 0.783 120 G HN 0.449 nan 8.290 nan 0.000 0.537 121 T N -0.960 113.550 114.554 -0.075 0.000 2.915 121 T HA 0.092 4.441 4.350 -0.002 0.000 0.269 121 T C 2.399 177.054 174.700 -0.075 0.000 1.071 121 T CA 1.525 63.608 62.100 -0.027 0.000 1.132 121 T CB -0.474 68.535 68.868 0.236 0.000 0.878 121 T HN 0.247 nan 8.240 nan 0.000 0.479 122 G N 1.654 110.405 108.800 -0.082 0.000 2.433 122 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.216 122 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.216 122 G C 1.417 176.176 174.900 -0.235 0.000 1.186 122 G CA 0.928 45.978 45.100 -0.085 0.000 0.779 122 G HN 0.460 nan 8.290 nan 0.000 0.543 123 L N 0.864 121.753 121.223 -0.557 0.000 2.017 123 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 123 L C 2.968 179.583 176.870 -0.425 0.000 1.073 123 L CA 1.399 55.760 54.840 -0.799 0.000 0.745 123 L CB -0.602 41.040 42.059 -0.695 0.000 0.894 123 L HN 0.083 nan 8.230 nan 0.000 0.432 124 V N 0.200 119.841 119.914 -0.455 0.000 2.380 124 V HA -0.286 3.833 4.120 -0.002 0.000 0.251 124 V C 2.548 178.327 176.094 -0.524 0.000 1.063 124 V CA 1.878 63.810 62.300 -0.612 0.000 1.055 124 V CB -1.655 29.517 31.823 -1.086 0.000 0.657 124 V HN 0.664 nan 8.190 nan 0.000 0.455 125 G N -0.722 107.908 108.800 -0.283 0.000 2.394 125 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.215 125 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.215 125 G C 1.692 176.725 174.900 0.223 0.000 1.165 125 G CA 0.753 45.908 45.100 0.091 0.000 0.784 125 G HN 0.615 nan 8.290 nan 0.000 0.535 126 A N 0.101 123.091 122.820 0.284 0.000 2.121 126 A HA 0.243 4.562 4.320 -0.002 0.000 0.218 126 A C 2.230 179.840 177.584 0.042 0.000 1.154 126 A CA 0.820 53.011 52.037 0.256 0.000 0.679 126 A CB -0.197 19.016 19.000 0.354 0.000 0.795 126 A HN 0.373 nan 8.150 nan 0.000 0.458 127 L N -1.022 120.175 121.223 -0.044 0.000 2.463 127 L HA 0.052 4.391 4.340 -0.002 0.000 0.219 127 L C 0.487 177.325 176.870 -0.054 0.000 1.088 127 L CA -0.051 54.749 54.840 -0.066 0.000 0.849 127 L CB -0.399 41.575 42.059 -0.141 0.000 1.012 127 L HN 0.102 nan 8.230 nan 0.000 0.468 128 T N 1.055 115.572 114.554 -0.062 0.000 2.905 128 T HA -0.038 4.311 4.350 -0.002 0.000 0.299 128 T C 1.129 175.834 174.700 0.009 0.000 1.024 128 T CA 0.429 62.536 62.100 0.011 0.000 1.151 128 T CB 0.904 69.849 68.868 0.130 0.000 0.987 128 T HN 0.222 nan 8.240 nan 0.000 0.535 129 K N 1.384 121.827 120.400 0.071 0.000 2.361 129 K HA 0.119 4.438 4.320 -0.002 0.000 0.196 129 K C 0.310 176.970 176.600 0.100 0.000 1.039 129 K CA 0.189 56.534 56.287 0.096 0.000 1.001 129 K CB 0.482 33.035 32.500 0.088 0.000 0.795 129 K HN 0.333 nan 8.250 nan 0.000 0.495 130 V N 2.778 122.757 119.914 0.107 0.000 2.389 130 V HA -0.042 4.077 4.120 -0.002 0.000 0.264 130 V C 0.870 177.016 176.094 0.086 0.000 1.049 130 V CA -0.260 62.068 62.300 0.047 0.000 0.932 130 V CB 0.153 31.917 31.823 -0.097 0.000 1.011 130 V HN 0.187 nan 8.190 nan 0.000 0.475 131 Y N 4.826 125.120 120.300 -0.010 0.000 2.030 131 Y HA -0.341 4.209 4.550 -0.002 0.000 0.272 131 Y C 2.720 178.662 175.900 0.070 0.000 1.185 131 Y CA 2.346 60.442 58.100 -0.006 0.000 1.120 131 Y CB -0.558 37.981 38.460 0.131 0.000 0.955 131 Y HN 0.745 nan 8.280 nan 0.000 0.495 132 S N -1.209 114.655 115.700 0.273 0.000 2.419 132 S HA -0.208 4.261 4.470 -0.002 0.000 0.233 132 S C 1.851 176.702 174.600 0.418 0.000 1.016 132 S CA 1.299 59.677 58.200 0.296 0.000 0.974 132 S CB -1.032 62.217 63.200 0.082 0.000 0.786 132 S HN 0.425 nan 8.310 nan 0.000 0.492 133 Y N 2.212 122.649 120.300 0.228 0.000 2.439 133 Y HA 0.227 4.775 4.550 -0.002 0.000 0.292 133 Y C 2.504 178.571 175.900 0.277 0.000 1.130 133 Y CA -0.294 57.925 58.100 0.199 0.000 1.254 133 Y CB -0.666 37.914 38.460 0.201 0.000 1.000 133 Y HN 0.274 nan 8.280 nan 0.000 0.554 134 R N -1.005 119.700 120.500 0.341 0.000 2.096 134 R HA -0.159 4.179 4.340 -0.002 0.000 0.235 134 R C 1.710 178.154 176.300 0.241 0.000 1.127 134 R CA 1.611 57.831 56.100 0.200 0.000 0.968 134 R CB -0.541 29.631 30.300 -0.214 0.000 0.861 134 R HN 0.237 nan 8.270 nan 0.000 0.440 135 F N -0.440 119.743 119.950 0.389 0.000 2.558 135 F HA -0.047 4.479 4.527 -0.002 0.000 0.298 135 F C 2.142 178.145 175.800 0.338 0.000 1.119 135 F CA 0.386 58.600 58.000 0.356 0.000 1.451 135 F CB -0.198 38.917 39.000 0.192 0.000 1.091 135 F HN -0.223 nan 8.300 nan 0.000 0.563 136 V N -1.444 118.685 119.914 0.358 0.000 2.379 136 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 136 V C 1.993 178.063 176.094 -0.039 0.000 1.044 136 V CA 1.537 63.884 62.300 0.079 0.000 1.036 136 V CB -0.720 31.012 31.823 -0.151 0.000 0.664 136 V HN 0.389 nan 8.190 nan 0.000 0.453 137 W N -1.098 120.277 121.300 0.124 0.000 2.381 137 W HA -0.162 4.497 4.660 -0.002 0.000 0.301 137 W C 2.444 178.960 176.519 -0.005 0.000 1.205 137 W CA 1.133 58.498 57.345 0.033 0.000 1.285 137 W CB -0.590 28.881 29.460 0.020 0.000 1.133 137 W HN 0.363 nan 8.180 nan 0.000 0.521 138 W N 1.405 122.730 121.300 0.041 0.000 2.318 138 W HA -0.304 4.355 4.660 -0.002 0.000 0.313 138 W C 2.347 178.822 176.519 -0.072 0.000 1.221 138 W CA 3.127 60.338 57.345 -0.224 0.000 1.266 138 W CB -0.799 28.501 29.460 -0.267 0.000 1.150 138 W HN -0.119 nan 8.180 nan 0.000 0.496 139 A N 0.477 123.361 122.820 0.107 0.000 1.908 139 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 139 A C 2.035 179.493 177.584 -0.210 0.000 1.181 139 A CA 2.312 54.282 52.037 -0.112 0.000 0.627 139 A CB -1.086 17.980 19.000 0.111 0.000 0.818 139 A HN 0.439 nan 8.150 nan 0.000 0.445 140 I N -1.038 119.461 120.570 -0.119 0.000 2.353 140 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 140 I C 2.760 178.812 176.117 -0.107 0.000 1.119 140 I CA 1.272 62.512 61.300 -0.100 0.000 1.417 140 I CB -0.254 37.712 38.000 -0.056 0.000 1.078 140 I HN 0.386 nan 8.210 nan 0.000 0.421 141 S N 0.389 116.007 115.700 -0.137 0.000 2.355 141 S HA -0.176 4.293 4.470 -0.002 0.000 0.222 141 S C 2.110 176.570 174.600 -0.235 0.000 1.031 141 S CA 2.227 60.331 58.200 -0.160 0.000 0.993 141 S CB -0.306 62.773 63.200 -0.201 0.000 0.859 141 S HN 0.421 nan 8.310 nan 0.000 0.453 142 T N 2.027 116.325 114.554 -0.428 0.000 2.788 142 T HA 0.007 4.356 4.350 -0.002 0.000 0.268 142 T C 2.014 176.583 174.700 -0.219 0.000 1.044 142 T CA 1.272 63.119 62.100 -0.422 0.000 1.139 142 T CB -0.623 67.790 68.868 -0.758 0.000 0.867 142 T HN 0.506 nan 8.240 nan 0.000 0.454 143 A N 1.161 123.867 122.820 -0.189 0.000 2.015 143 A HA 0.255 4.574 4.320 -0.002 0.000 0.219 143 A C 2.559 180.129 177.584 -0.024 0.000 1.163 143 A CA 1.576 53.554 52.037 -0.097 0.000 0.646 143 A CB -0.809 18.131 19.000 -0.099 0.000 0.806 143 A HN 0.509 nan 8.150 nan 0.000 0.448 144 A N -0.757 122.049 122.820 -0.023 0.000 1.930 144 A HA 0.014 4.333 4.320 -0.002 0.000 0.215 144 A C 2.200 179.856 177.584 0.120 0.000 1.176 144 A CA 1.487 53.557 52.037 0.055 0.000 0.632 144 A CB -0.460 18.554 19.000 0.024 0.000 0.819 144 A HN 0.572 nan 8.150 nan 0.000 0.445 145 M N -0.366 119.265 119.600 0.051 0.000 2.175 145 M HA -0.042 4.436 4.480 -0.002 0.000 0.264 145 M C 1.636 177.991 176.300 0.092 0.000 1.063 145 M CA 1.502 56.856 55.300 0.090 0.000 1.119 145 M CB -0.263 32.363 32.600 0.044 0.000 1.377 145 M HN 0.393 nan 8.290 nan 0.000 0.415 146 L N -0.735 120.525 121.223 0.062 0.000 2.201 146 L HA -0.196 4.143 4.340 -0.002 0.000 0.212 146 L C 2.477 179.415 176.870 0.114 0.000 1.105 146 L CA 0.919 55.801 54.840 0.070 0.000 0.775 146 L CB -0.918 41.161 42.059 0.034 0.000 0.913 146 L HN 0.378 nan 8.230 nan 0.000 0.440 147 Y N 0.896 121.213 120.300 0.028 0.000 2.220 147 Y HA -0.169 4.380 4.550 -0.002 0.000 0.291 147 Y C 2.292 178.250 175.900 0.097 0.000 1.129 147 Y CA 1.216 59.341 58.100 0.041 0.000 1.161 147 Y CB -0.152 38.307 38.460 -0.001 0.000 0.997 147 Y HN -0.004 nan 8.280 nan 0.000 0.522 148 I N -0.149 120.338 120.570 -0.139 0.000 2.179 148 I HA -0.320 3.849 4.170 -0.002 0.000 0.242 148 I C 2.281 178.264 176.117 -0.222 0.000 1.088 148 I CA 1.354 62.521 61.300 -0.222 0.000 1.357 148 I CB -0.451 37.538 38.000 -0.017 0.000 1.051 148 I HN 0.233 nan 8.210 nan 0.000 0.409 149 L N -0.682 120.484 121.223 -0.095 0.000 2.141 149 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 149 L C 2.647 179.534 176.870 0.030 0.000 1.094 149 L CA 1.281 56.075 54.840 -0.076 0.000 0.763 149 L CB -0.672 41.374 42.059 -0.021 0.000 0.908 149 L HN 0.278 nan 8.230 nan 0.000 0.437 150 Y N 0.190 120.468 120.300 -0.036 0.000 2.200 150 Y HA -0.191 4.358 4.550 -0.002 0.000 0.290 150 Y C 2.390 178.361 175.900 0.118 0.000 1.137 150 Y CA 1.398 59.566 58.100 0.114 0.000 1.163 150 Y CB -0.069 38.401 38.460 0.018 0.000 0.988 150 Y HN -0.183 nan 8.280 nan 0.000 0.518 151 V N -0.210 119.693 119.914 -0.017 0.000 2.358 151 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 151 V C 2.234 178.240 176.094 -0.147 0.000 1.047 151 V CA 1.606 63.845 62.300 -0.102 0.000 1.035 151 V CB -0.688 30.951 31.823 -0.307 0.000 0.658 151 V HN 0.347 nan 8.190 nan 0.000 0.452 152 L N -1.386 119.672 121.223 -0.275 0.000 2.141 152 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 152 L C 1.974 178.861 176.870 0.029 0.000 1.094 152 L CA 1.878 56.551 54.840 -0.279 0.000 0.763 152 L CB -0.724 41.136 42.059 -0.331 0.000 0.908 152 L HN 0.370 nan 8.230 nan 0.000 0.437 153 F N -2.367 117.496 119.950 -0.146 0.000 2.374 153 F HA -0.059 4.467 4.527 -0.002 0.000 0.291 153 F C 1.931 177.516 175.800 -0.359 0.000 1.084 153 F CA 0.885 58.746 58.000 -0.231 0.000 1.413 153 F CB 0.064 38.901 39.000 -0.272 0.000 1.099 153 F HN -0.037 nan 8.300 nan 0.000 0.534 154 F N -0.391 119.432 119.950 -0.212 0.000 2.343 154 F HA 0.227 4.752 4.527 -0.002 0.000 0.286 154 F C 2.443 178.163 175.800 -0.134 0.000 1.057 154 F CA 1.045 58.875 58.000 -0.283 0.000 1.365 154 F CB -1.100 37.575 39.000 -0.542 0.000 1.114 154 F HN -0.056 nan 8.300 nan 0.000 0.545 155 G N 0.039 108.917 108.800 0.130 0.000 2.547 155 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.214 155 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.214 155 G C 1.502 176.535 174.900 0.221 0.000 1.254 155 G CA 0.553 45.767 45.100 0.190 0.000 0.817 155 G HN 0.092 nan 8.290 nan 0.000 0.551 156 F N 1.711 121.638 119.950 -0.039 0.000 2.043 156 F HA -0.141 4.385 4.527 -0.002 0.000 0.297 156 F C 3.224 178.926 175.800 -0.164 0.000 1.118 156 F CA 1.738 59.659 58.000 -0.132 0.000 1.202 156 F CB -1.279 37.704 39.000 -0.027 0.000 0.965 156 F HN 0.078 nan 8.300 nan 0.000 0.482 157 T N -1.127 113.624 114.554 0.329 0.000 2.760 157 T HA -0.277 4.071 4.350 -0.002 0.000 0.269 157 T C 2.295 176.995 174.700 0.000 0.000 1.047 157 T CA 1.710 63.976 62.100 0.277 0.000 1.139 157 T CB -0.644 68.175 68.868 -0.082 0.000 0.855 157 T HN 0.277 nan 8.240 nan 0.000 0.471 158 S N 0.162 115.834 115.700 -0.048 0.000 2.368 158 S HA -0.015 4.453 4.470 -0.002 0.000 0.224 158 S C 1.991 176.539 174.600 -0.086 0.000 1.029 158 S CA 1.088 59.249 58.200 -0.065 0.000 0.988 158 S CB -0.140 63.040 63.200 -0.032 0.000 0.838 158 S HN 0.441 nan 8.310 nan 0.000 0.462 159 K N 0.171 120.491 120.400 -0.134 0.000 2.365 159 K HA 0.243 4.562 4.320 -0.002 0.000 0.197 159 K C 1.710 178.174 176.600 -0.227 0.000 1.042 159 K CA 0.611 56.787 56.287 -0.186 0.000 0.987 159 K CB -0.155 32.189 32.500 -0.259 0.000 0.779 159 K HN 0.384 nan 8.250 nan 0.000 0.484 160 A N 0.861 123.524 122.820 -0.261 0.000 2.209 160 A HA -0.046 4.273 4.320 -0.002 0.000 0.212 160 A C 1.171 178.691 177.584 -0.106 0.000 1.158 160 A CA 0.838 52.727 52.037 -0.246 0.000 0.742 160 A CB -0.028 18.820 19.000 -0.254 0.000 0.790 160 A HN 0.182 nan 8.150 nan 0.000 0.472 161 E N 0.147 120.294 120.200 -0.089 0.000 2.489 161 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 161 E C 1.546 178.110 176.600 -0.059 0.000 1.057 161 E CA 0.941 57.305 56.400 -0.060 0.000 0.866 161 E CB -0.117 29.550 29.700 -0.054 0.000 0.916 161 E HN 0.722 nan 8.360 nan 0.000 0.500 162 S N -0.940 114.714 115.700 -0.076 0.000 2.540 162 S HA 0.194 4.663 4.470 -0.002 0.000 0.218 162 S C 0.997 175.561 174.600 -0.061 0.000 0.977 162 S CA -0.312 57.849 58.200 -0.065 0.000 0.918 162 S CB 0.249 63.405 63.200 -0.073 0.000 0.806 162 S HN -0.083 nan 8.310 nan 0.000 0.496 163 M N 1.708 121.268 119.600 -0.067 0.000 2.527 163 M HA 0.528 5.007 4.480 -0.002 0.000 0.283 163 M C 0.446 176.725 176.300 -0.036 0.000 1.188 163 M CA -0.484 54.783 55.300 -0.055 0.000 0.941 163 M CB 0.248 32.806 32.600 -0.070 0.000 1.498 163 M HN 0.043 nan 8.290 nan 0.000 0.510 164 R N 1.631 122.115 120.500 -0.027 0.000 2.490 164 R HA 0.238 4.577 4.340 -0.002 0.000 0.278 164 R C -1.544 174.745 176.300 -0.018 0.000 1.069 164 R CA -1.536 54.552 56.100 -0.020 0.000 1.080 164 R CB -0.085 30.206 30.300 -0.015 0.000 1.030 164 R HN 0.376 nan 8.270 nan 0.000 0.491 165 P HA -0.241 nan 4.420 nan 0.000 0.217 165 P C 0.892 178.183 177.300 -0.015 0.000 1.148 165 P CA 1.396 64.487 63.100 -0.016 0.000 0.834 165 P CB 0.444 32.133 31.700 -0.018 0.000 0.783 166 E N 0.643 120.833 120.200 -0.017 0.000 2.072 166 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 166 E C 1.886 178.475 176.600 -0.018 0.000 0.985 166 E CA 1.265 57.654 56.400 -0.019 0.000 0.801 166 E CB -1.324 28.363 29.700 -0.020 0.000 0.750 166 E HN 0.053 nan 8.360 nan 0.000 0.452 167 V N 0.860 120.766 119.914 -0.014 0.000 2.488 167 V HA -0.077 4.042 4.120 -0.002 0.000 0.246 167 V C 2.434 178.540 176.094 0.020 0.000 1.046 167 V CA 1.557 63.848 62.300 -0.014 0.000 1.053 167 V CB -0.867 30.942 31.823 -0.024 0.000 0.679 167 V HN 0.434 nan 8.190 nan 0.000 0.458 168 A N 0.891 123.723 122.820 0.021 0.000 1.930 168 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 168 A C 2.494 180.126 177.584 0.080 0.000 1.175 168 A CA 2.003 54.081 52.037 0.068 0.000 0.627 168 A CB -0.601 18.414 19.000 0.025 0.000 0.815 168 A HN 0.662 nan 8.150 nan 0.000 0.443 169 S N -1.432 114.279 115.700 0.019 0.000 2.461 169 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 169 S C 1.677 176.256 174.600 -0.034 0.000 1.005 169 S CA 1.550 59.742 58.200 -0.014 0.000 0.942 169 S CB -0.713 62.473 63.200 -0.025 0.000 0.776 169 S HN 0.430 nan 8.310 nan 0.000 0.514 170 T N 1.621 116.162 114.554 -0.022 0.000 2.896 170 T HA 0.150 4.498 4.350 -0.002 0.000 0.263 170 T C 1.189 175.850 174.700 -0.065 0.000 1.050 170 T CA 0.902 62.962 62.100 -0.066 0.000 1.140 170 T CB -0.429 68.388 68.868 -0.085 0.000 0.877 170 T HN 0.487 nan 8.240 nan 0.000 0.457 171 F N 3.460 123.339 119.950 -0.118 0.000 2.146 171 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 171 F C 2.211 177.963 175.800 -0.080 0.000 1.096 171 F CA 1.089 59.033 58.000 -0.094 0.000 1.275 171 F CB -0.332 38.634 39.000 -0.057 0.000 1.008 171 F HN 0.070 nan 8.300 nan 0.000 0.480 172 K N -0.007 120.186 120.400 -0.345 0.000 2.103 172 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 172 K C 1.791 178.200 176.600 -0.318 0.000 1.048 172 K CA 2.054 58.109 56.287 -0.388 0.000 0.930 172 K CB -1.138 31.258 32.500 -0.173 0.000 0.716 172 K HN 0.285 nan 8.250 nan 0.000 0.444 173 V N 2.139 121.915 119.914 -0.230 0.000 2.323 173 V HA -0.180 3.939 4.120 -0.002 0.000 0.244 173 V C 2.471 178.443 176.094 -0.204 0.000 1.041 173 V CA 1.404 63.599 62.300 -0.176 0.000 1.025 173 V CB -0.433 31.307 31.823 -0.139 0.000 0.656 173 V HN 0.283 nan 8.190 nan 0.000 0.451 174 L N -0.290 120.766 121.223 -0.278 0.000 2.093 174 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 174 L C 2.735 179.482 176.870 -0.205 0.000 1.085 174 L CA 1.568 56.226 54.840 -0.303 0.000 0.755 174 L CB -0.626 41.159 42.059 -0.457 0.000 0.904 174 L HN 0.275 nan 8.230 nan 0.000 0.435 175 R N 0.728 120.982 120.500 -0.409 0.000 2.092 175 R HA -0.136 4.203 4.340 -0.002 0.000 0.231 175 R C 1.842 177.998 176.300 -0.239 0.000 1.119 175 R CA 1.659 57.495 56.100 -0.442 0.000 0.970 175 R CB -0.175 29.588 30.300 -0.895 0.000 0.864 175 R HN 0.517 nan 8.270 nan 0.000 0.440 176 N N -0.454 118.128 118.700 -0.195 0.000 2.171 176 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 176 N C 1.747 177.229 175.510 -0.048 0.000 1.021 176 N CA 1.051 54.043 53.050 -0.097 0.000 0.854 176 N CB 0.125 38.563 38.487 -0.081 0.000 0.994 176 N HN -0.011 nan 8.380 nan 0.000 0.426 177 V N 1.137 121.034 119.914 -0.028 0.000 2.490 177 V HA -0.191 3.928 4.120 -0.002 0.000 0.250 177 V C 2.069 178.224 176.094 0.103 0.000 1.061 177 V CA 1.637 63.968 62.300 0.052 0.000 1.064 177 V CB -0.661 31.212 31.823 0.083 0.000 0.670 177 V HN 0.401 nan 8.190 nan 0.000 0.461 178 T N -0.398 114.175 114.554 0.032 0.000 2.851 178 T HA -0.100 4.249 4.350 -0.002 0.000 0.262 178 T C 1.971 176.588 174.700 -0.139 0.000 1.043 178 T CA 1.365 63.403 62.100 -0.103 0.000 1.140 178 T CB -0.112 68.550 68.868 -0.343 0.000 0.872 178 T HN 0.278 nan 8.240 nan 0.000 0.446 179 V N 1.412 121.255 119.914 -0.118 0.000 2.407 179 V HA -0.126 3.993 4.120 -0.002 0.000 0.248 179 V C 2.619 178.734 176.094 0.035 0.000 1.055 179 V CA 1.258 63.518 62.300 -0.066 0.000 1.049 179 V CB -0.564 31.207 31.823 -0.088 0.000 0.662 179 V HN 0.308 nan 8.190 nan 0.000 0.455 180 V N -0.534 119.410 119.914 0.050 0.000 2.379 180 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 180 V C 2.196 178.378 176.094 0.148 0.000 1.044 180 V CA 1.660 64.006 62.300 0.076 0.000 1.036 180 V CB -0.356 31.497 31.823 0.050 0.000 0.664 180 V HN 0.411 nan 8.190 nan 0.000 0.453 181 L N -1.860 119.499 121.223 0.228 0.000 2.044 181 L HA -0.122 4.216 4.340 -0.002 0.000 0.205 181 L C 2.494 179.657 176.870 0.488 0.000 1.075 181 L CA 1.631 56.663 54.840 0.320 0.000 0.747 181 L CB -0.588 41.708 42.059 0.395 0.000 0.903 181 L HN 0.376 nan 8.230 nan 0.000 0.435 182 W N 0.538 121.946 121.300 0.180 0.000 2.338 182 W HA -0.159 4.500 4.660 -0.002 0.000 0.304 182 W C 2.891 179.512 176.519 0.170 0.000 1.212 182 W CA 1.182 58.618 57.345 0.152 0.000 1.264 182 W CB -1.080 28.369 29.460 -0.017 0.000 1.142 182 W HN 0.037 nan 8.180 nan 0.000 0.512 183 S N -0.052 115.844 115.700 0.327 0.000 2.419 183 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 183 S C 1.983 176.700 174.600 0.195 0.000 1.019 183 S CA 1.270 59.592 58.200 0.204 0.000 0.982 183 S CB -0.654 62.622 63.200 0.126 0.000 0.789 183 S HN 0.267 nan 8.310 nan 0.000 0.490 184 A N 0.286 123.222 122.820 0.195 0.000 1.968 184 A HA 0.027 4.346 4.320 -0.002 0.000 0.217 184 A C 1.750 179.399 177.584 0.109 0.000 1.169 184 A CA 0.825 52.921 52.037 0.099 0.000 0.638 184 A CB -0.749 18.248 19.000 -0.005 0.000 0.812 184 A HN 0.491 nan 8.150 nan 0.000 0.446 185 Y N 0.818 121.179 120.300 0.102 0.000 2.128 185 Y HA -0.161 4.388 4.550 -0.002 0.000 0.284 185 Y C 0.025 176.106 175.900 0.302 0.000 1.154 185 Y CA 2.283 60.490 58.100 0.178 0.000 1.149 185 Y CB -1.380 37.045 38.460 -0.059 0.000 0.976 185 Y HN 0.343 nan 8.280 nan 0.000 0.505 186 P HA -0.129 nan 4.420 nan 0.000 0.218 186 P C 1.628 179.327 177.300 0.665 0.000 1.149 186 P CA 1.666 65.076 63.100 0.518 0.000 0.817 186 P CB -0.018 31.831 31.700 0.248 0.000 0.785 187 V N 0.169 120.334 119.914 0.418 0.000 2.379 187 V HA -0.152 3.966 4.120 -0.002 0.000 0.245 187 V C 2.851 179.090 176.094 0.241 0.000 1.044 187 V CA 1.467 63.954 62.300 0.312 0.000 1.036 187 V CB -1.141 30.790 31.823 0.181 0.000 0.664 187 V HN -0.066 nan 8.190 nan 0.000 0.453 188 V N -1.149 118.864 119.914 0.164 0.000 2.407 188 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 188 V C 2.005 178.217 176.094 0.197 0.000 1.055 188 V CA 2.297 64.592 62.300 -0.008 0.000 1.049 188 V CB -0.768 30.794 31.823 -0.435 0.000 0.662 188 V HN 0.761 nan 8.190 nan 0.000 0.455 189 W N 0.001 121.473 121.300 0.287 0.000 2.388 189 W HA -0.156 4.503 4.660 -0.002 0.000 0.294 189 W C 2.177 178.816 176.519 0.200 0.000 1.212 189 W CA 1.348 58.928 57.345 0.391 0.000 1.271 189 W CB -0.059 29.744 29.460 0.573 0.000 1.126 189 W HN 0.183 nan 8.180 nan 0.000 0.535 190 L N 1.266 122.824 121.223 0.559 0.000 2.056 190 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 190 L C 2.178 179.144 176.870 0.159 0.000 1.078 190 L CA 2.131 57.121 54.840 0.250 0.000 0.749 190 L CB -0.776 41.292 42.059 0.014 0.000 0.901 190 L HN 0.276 nan 8.230 nan 0.000 0.433 191 I N -3.925 116.718 120.570 0.122 0.000 3.883 191 I HA 0.374 4.543 4.170 -0.002 0.000 0.326 191 I C 1.165 177.310 176.117 0.046 0.000 1.283 191 I CA 0.152 61.494 61.300 0.070 0.000 1.161 191 I CB -0.696 37.329 38.000 0.042 0.000 1.012 191 I HN 0.100 nan 8.210 nan 0.000 0.421 192 G N 0.833 109.655 108.800 0.036 0.000 2.630 192 G HA2 0.216 4.174 3.960 -0.002 0.000 0.223 192 G HA3 0.216 4.174 3.960 -0.002 0.000 0.223 192 G C 0.560 175.456 174.900 -0.007 0.000 1.434 192 G CA 0.146 45.251 45.100 0.007 0.000 1.057 192 G HN 0.144 nan 8.290 nan 0.000 0.570 193 S N -0.130 115.568 115.700 -0.003 0.000 2.399 193 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 193 S C 2.105 176.664 174.600 -0.068 0.000 1.022 193 S CA 1.611 59.810 58.200 -0.002 0.000 0.983 193 S CB -0.166 63.057 63.200 0.040 0.000 0.803 193 S HN 0.555 nan 8.310 nan 0.000 0.480 194 E N 0.622 120.621 120.200 -0.335 0.000 2.358 194 E HA 0.162 4.511 4.350 -0.002 0.000 0.195 194 E C 1.413 177.418 176.600 -0.992 0.000 1.010 194 E CA 0.620 56.539 56.400 -0.801 0.000 0.856 194 E CB -0.182 28.490 29.700 -1.713 0.000 0.795 194 E HN 0.479 nan 8.360 nan 0.000 0.504 195 G N -0.328 108.169 108.800 -0.505 0.000 3.267 195 G HA2 0.377 4.336 3.960 -0.002 0.000 0.200 195 G HA3 0.377 4.336 3.960 -0.002 0.000 0.200 195 G C 1.131 176.207 174.900 0.295 0.000 1.603 195 G CA 0.021 45.030 45.100 -0.152 0.000 0.753 195 G HN 0.163 nan 8.290 nan 0.000 0.755 196 A N -0.717 122.299 122.820 0.327 0.000 2.024 196 A HA 0.338 4.657 4.320 -0.002 0.000 0.220 196 A C 2.086 179.811 177.584 0.235 0.000 1.164 196 A CA 2.079 54.290 52.037 0.290 0.000 0.643 196 A CB -1.039 18.046 19.000 0.141 0.000 0.806 196 A HN 2.330 nan 8.150 nan 0.000 0.451 197 G N -1.390 107.504 108.800 0.157 0.000 2.198 197 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 197 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 197 G C 0.585 175.528 174.900 0.072 0.000 1.042 197 G CA 0.539 45.702 45.100 0.105 0.000 0.791 197 G HN 0.484 nan 8.290 nan 0.000 0.502 198 I N -0.882 119.724 120.570 0.060 0.000 2.429 198 I HA 0.039 4.208 4.170 -0.002 0.000 0.247 198 I C 1.370 177.499 176.117 0.021 0.000 1.099 198 I CA 0.570 61.893 61.300 0.037 0.000 1.422 198 I CB -0.074 37.944 38.000 0.030 0.000 1.112 198 I HN 0.076 nan 8.210 nan 0.000 0.430 199 V N 4.202 124.124 119.914 0.013 0.000 2.461 199 V HA 0.171 4.290 4.120 -0.002 0.000 0.275 199 V C -1.906 174.193 176.094 0.008 0.000 1.047 199 V CA -1.465 60.833 62.300 -0.003 0.000 0.955 199 V CB 0.446 32.251 31.823 -0.030 0.000 0.988 199 V HN 0.119 nan 8.190 nan 0.000 0.471 200 P HA 0.042 nan 4.420 nan 0.000 0.270 200 P C 0.774 178.101 177.300 0.046 0.000 1.223 200 P CA -0.388 62.730 63.100 0.031 0.000 0.785 200 P CB 1.144 32.864 31.700 0.034 0.000 0.923 201 L N 2.769 124.037 121.223 0.075 0.000 1.990 201 L HA -0.240 4.099 4.340 -0.002 0.000 0.213 201 L C 2.338 179.295 176.870 0.145 0.000 1.072 201 L CA 2.341 57.257 54.840 0.126 0.000 0.755 201 L CB -1.657 40.495 42.059 0.154 0.000 0.889 201 L HN 0.517 nan 8.230 nan 0.000 0.432 202 N N 0.156 118.947 118.700 0.152 0.000 2.061 202 N HA -0.286 4.453 4.740 -0.002 0.000 0.193 202 N C 1.951 177.536 175.510 0.125 0.000 1.030 202 N CA 2.628 55.806 53.050 0.212 0.000 0.856 202 N CB -0.898 37.716 38.487 0.212 0.000 1.023 202 N HN 0.553 nan 8.380 nan 0.000 0.424 203 I N 1.184 121.773 120.570 0.032 0.000 2.252 203 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 203 I C 2.788 178.813 176.117 -0.153 0.000 1.102 203 I CA 1.184 62.425 61.300 -0.097 0.000 1.385 203 I CB -0.356 37.602 38.000 -0.070 0.000 1.064 203 I HN 0.298 nan 8.210 nan 0.000 0.414 204 E N 0.821 120.978 120.200 -0.072 0.000 2.085 204 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 204 E C 1.974 178.547 176.600 -0.044 0.000 0.994 204 E CA 1.965 58.303 56.400 -0.103 0.000 0.801 204 E CB 0.059 29.762 29.700 0.005 0.000 0.743 204 E HN 0.383 nan 8.360 nan 0.000 0.453 205 T N 1.670 116.269 114.554 0.074 0.000 2.788 205 T HA -0.161 4.187 4.350 -0.002 0.000 0.268 205 T C 1.784 176.499 174.700 0.025 0.000 1.044 205 T CA 1.214 63.409 62.100 0.158 0.000 1.139 205 T CB -0.294 68.699 68.868 0.208 0.000 0.867 205 T HN 0.236 nan 8.240 nan 0.000 0.454 206 L N 0.961 121.993 121.223 -0.318 0.000 2.083 206 L HA 0.063 4.402 4.340 -0.002 0.000 0.209 206 L C 2.012 178.651 176.870 -0.385 0.000 1.083 206 L CA 1.611 56.032 54.840 -0.698 0.000 0.752 206 L CB -0.814 40.461 42.059 -1.308 0.000 0.899 206 L HN 0.224 nan 8.230 nan 0.000 0.433 207 L N -1.734 119.301 121.223 -0.313 0.000 2.072 207 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 207 L C 2.445 179.199 176.870 -0.194 0.000 1.079 207 L CA 0.943 55.606 54.840 -0.296 0.000 0.752 207 L CB -0.700 41.125 42.059 -0.389 0.000 0.906 207 L HN 0.192 nan 8.230 nan 0.000 0.436 208 F N 0.679 120.590 119.950 -0.066 0.000 2.171 208 F HA -0.223 4.303 4.527 -0.002 0.000 0.300 208 F C 2.546 178.421 175.800 0.125 0.000 1.090 208 F CA 1.583 59.596 58.000 0.022 0.000 1.293 208 F CB -0.669 38.422 39.000 0.151 0.000 1.013 208 F HN 0.160 nan 8.300 nan 0.000 0.486 209 M N -1.467 118.318 119.600 0.307 0.000 2.319 209 M HA -0.030 4.449 4.480 -0.002 0.000 0.265 209 M C 1.511 177.879 176.300 0.114 0.000 1.068 209 M CA 1.611 57.060 55.300 0.248 0.000 1.118 209 M CB -0.982 31.715 32.600 0.161 0.000 1.395 209 M HN -0.132 nan 8.290 nan 0.000 0.435 210 V N 0.825 120.760 119.914 0.034 0.000 2.548 210 V HA -0.121 3.998 4.120 -0.002 0.000 0.249 210 V C 2.436 178.556 176.094 0.042 0.000 1.055 210 V CA 1.367 63.668 62.300 0.002 0.000 1.065 210 V CB -0.602 31.176 31.823 -0.074 0.000 0.681 210 V HN 0.566 nan 8.190 nan 0.000 0.462 211 L N -0.626 120.621 121.223 0.040 0.000 2.068 211 L HA -0.061 4.277 4.340 -0.002 0.000 0.204 211 L C 2.365 179.375 176.870 0.234 0.000 1.076 211 L CA 1.267 56.134 54.840 0.045 0.000 0.753 211 L CB -0.600 41.292 42.059 -0.277 0.000 0.910 211 L HN 0.277 nan 8.230 nan 0.000 0.439 212 D N -0.112 120.483 120.400 0.325 0.000 2.097 212 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 212 D C 2.304 178.771 176.300 0.278 0.000 0.989 212 D CA 1.159 55.400 54.000 0.401 0.000 0.827 212 D CB -0.144 40.978 40.800 0.537 0.000 0.966 212 D HN 0.058 nan 8.370 nan 0.000 0.456 213 V N 0.764 120.795 119.914 0.194 0.000 2.427 213 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 213 V C 2.458 178.653 176.094 0.168 0.000 1.051 213 V CA 1.548 63.932 62.300 0.140 0.000 1.048 213 V CB -0.380 31.484 31.823 0.068 0.000 0.666 213 V HN 0.127 nan 8.190 nan 0.000 0.456 214 S N 0.355 116.155 115.700 0.168 0.000 2.368 214 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 214 S C 2.186 176.933 174.600 0.245 0.000 1.029 214 S CA 1.282 59.589 58.200 0.178 0.000 0.988 214 S CB -0.407 62.880 63.200 0.145 0.000 0.838 214 S HN 0.636 nan 8.310 nan 0.000 0.462 215 A N 1.204 124.186 122.820 0.271 0.000 2.015 215 A HA -0.028 4.291 4.320 -0.002 0.000 0.219 215 A C 1.986 179.725 177.584 0.258 0.000 1.163 215 A CA 1.196 53.417 52.037 0.308 0.000 0.646 215 A CB -0.135 19.057 19.000 0.321 0.000 0.806 215 A HN 0.426 nan 8.150 nan 0.000 0.448 216 K N -1.232 119.321 120.400 0.256 0.000 2.218 216 K HA 0.155 4.474 4.320 -0.002 0.000 0.214 216 K C 1.770 178.601 176.600 0.386 0.000 1.033 216 K CA 0.846 57.288 56.287 0.258 0.000 0.949 216 K CB -0.194 32.452 32.500 0.244 0.000 0.993 216 K HN 0.142 nan 8.250 nan 0.000 0.464 217 V N 1.358 121.481 119.914 0.349 0.000 2.427 217 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 217 V C 2.261 178.597 176.094 0.403 0.000 1.051 217 V CA 2.210 64.750 62.300 0.400 0.000 1.048 217 V CB -0.841 31.093 31.823 0.185 0.000 0.666 217 V HN 0.548 nan 8.190 nan 0.000 0.456 218 G N -0.705 108.277 108.800 0.303 0.000 2.402 218 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.216 218 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.216 218 G C 1.548 176.613 174.900 0.275 0.000 1.162 218 G CA 0.878 46.128 45.100 0.250 0.000 0.777 218 G HN 0.470 nan 8.290 nan 0.000 0.539 219 F N 2.448 122.487 119.950 0.149 0.000 2.134 219 F HA 0.061 4.587 4.527 -0.002 0.000 0.299 219 F C 2.535 178.364 175.800 0.049 0.000 1.097 219 F CA 1.587 59.646 58.000 0.099 0.000 1.264 219 F CB -0.478 38.599 39.000 0.128 0.000 1.001 219 F HN 0.108 nan 8.300 nan 0.000 0.479 220 G N 0.840 109.897 108.800 0.429 0.000 2.421 220 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.216 220 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.216 220 G C 1.805 176.643 174.900 -0.104 0.000 1.171 220 G CA 1.088 46.205 45.100 0.029 0.000 0.775 220 G HN 0.431 nan 8.290 nan 0.000 0.543 221 L N 0.142 121.517 121.223 0.253 0.000 1.989 221 L HA -0.090 4.249 4.340 -0.002 0.000 0.211 221 L C 2.916 179.826 176.870 0.067 0.000 1.071 221 L CA 0.971 55.969 54.840 0.263 0.000 0.749 221 L CB -0.458 41.782 42.059 0.302 0.000 0.890 221 L HN 0.211 nan 8.230 nan 0.000 0.431 222 I N -0.472 120.100 120.570 0.004 0.000 2.127 222 I HA -0.328 3.840 4.170 -0.002 0.000 0.241 222 I C 2.540 178.553 176.117 -0.173 0.000 1.075 222 I CA 1.289 62.539 61.300 -0.084 0.000 1.334 222 I CB -0.323 37.595 38.000 -0.136 0.000 1.040 222 I HN 0.241 nan 8.210 nan 0.000 0.405 223 L N 0.794 121.847 121.223 -0.283 0.000 2.056 223 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 223 L C 2.191 178.852 176.870 -0.349 0.000 1.078 223 L CA 1.803 56.425 54.840 -0.362 0.000 0.749 223 L CB -0.423 41.369 42.059 -0.445 0.000 0.901 223 L HN 0.129 nan 8.230 nan 0.000 0.433 224 L N -0.161 120.845 121.223 -0.362 0.000 2.376 224 L HA -0.057 4.282 4.340 -0.002 0.000 0.219 224 L C 2.408 179.191 176.870 -0.144 0.000 1.133 224 L CA 0.909 55.483 54.840 -0.443 0.000 0.816 224 L CB -0.493 41.203 42.059 -0.606 0.000 0.933 224 L HN 0.420 nan 8.230 nan 0.000 0.449 225 R N -0.258 120.213 120.500 -0.049 0.000 2.317 225 R HA 0.104 4.443 4.340 -0.002 0.000 0.208 225 R C 0.900 177.224 176.300 0.040 0.000 0.914 225 R CA 0.124 56.257 56.100 0.054 0.000 1.060 225 R CB -0.111 30.238 30.300 0.081 0.000 1.015 225 R HN 0.225 nan 8.270 nan 0.000 0.498 226 S N 1.119 116.809 115.700 -0.018 0.000 2.632 226 S HA 0.227 4.696 4.470 -0.002 0.000 0.271 226 S C 0.865 175.522 174.600 0.095 0.000 1.260 226 S CA -1.062 57.133 58.200 -0.008 0.000 1.010 226 S CB 1.519 64.666 63.200 -0.089 0.000 0.965 226 S HN 0.421 nan 8.310 nan 0.000 0.534 227 R N 0.585 121.139 120.500 0.090 0.000 2.317 227 R HA 0.241 4.580 4.340 -0.002 0.000 0.208 227 R C 1.463 177.905 176.300 0.237 0.000 0.914 227 R CA 0.673 56.879 56.100 0.176 0.000 1.060 227 R CB -0.962 29.303 30.300 -0.058 0.000 1.015 227 R HN 0.690 nan 8.270 nan 0.000 0.498 228 A N 2.440 125.300 122.820 0.067 0.000 2.168 228 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 228 A C 2.068 179.607 177.584 -0.075 0.000 1.152 228 A CA 0.584 52.616 52.037 -0.008 0.000 0.716 228 A CB -0.508 18.439 19.000 -0.087 0.000 0.794 228 A HN 0.521 nan 8.150 nan 0.000 0.465 229 I N -4.962 115.532 120.570 -0.128 0.000 3.564 229 I HA 0.251 4.420 4.170 -0.002 0.000 0.294 229 I C -0.308 175.761 176.117 -0.080 0.000 1.289 229 I CA -0.290 60.801 61.300 -0.349 0.000 1.325 229 I CB -0.199 37.472 38.000 -0.548 0.000 1.039 229 I HN 0.018 nan 8.210 nan 0.000 0.474 230 F N 2.654 122.627 119.950 0.038 0.000 2.396 230 F HA 0.617 5.143 4.527 -0.002 0.000 0.343 230 F C 1.547 177.394 175.800 0.078 0.000 1.104 230 F CA -0.410 57.635 58.000 0.076 0.000 1.161 230 F CB 0.764 39.790 39.000 0.042 0.000 1.146 230 F HN -0.048 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.928 108.800 0.213 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 45.184 45.100 0.139 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925