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 1s51_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGS 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 0.000 174.672 174.700 -0.046 0.000 1.109 5 T CA 0.000 62.060 62.100 -0.067 0.000 1.349 5 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 6 G N 3.508 112.257 108.800 -0.084 0.000 2.283 6 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.280 6 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.280 6 G C -0.107 174.883 174.900 0.150 0.000 1.029 6 G CA 0.743 45.822 45.100 -0.036 0.000 0.840 6 G HN 0.684 nan 8.290 nan 0.000 0.505 7 R N -0.343 120.263 120.500 0.176 0.000 2.640 7 R HA 0.201 4.540 4.340 -0.002 0.000 0.270 7 R C -1.047 175.433 176.300 0.300 0.000 1.024 7 R CA -0.833 55.395 56.100 0.212 0.000 1.085 7 R CB 0.415 30.828 30.300 0.187 0.000 0.963 7 R HN 0.091 nan 8.270 nan 0.000 0.426 8 P HA -0.240 nan 4.420 nan 0.000 0.217 8 P C 0.804 178.127 177.300 0.038 0.000 1.148 8 P CA 1.281 64.439 63.100 0.097 0.000 0.828 8 P CB 0.115 31.871 31.700 0.092 0.000 0.783 9 E N -0.250 120.040 120.200 0.151 0.000 2.481 9 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 9 E C 1.774 178.432 176.600 0.096 0.000 1.047 9 E CA 0.329 56.846 56.400 0.196 0.000 0.867 9 E CB -1.238 28.624 29.700 0.270 0.000 0.858 9 E HN 0.535 nan 8.360 nan 0.000 0.513 10 W N 1.171 122.476 121.300 0.008 0.000 2.342 10 W HA -0.182 4.477 4.660 -0.001 0.000 0.297 10 W C 1.460 177.918 176.519 -0.102 0.000 1.213 10 W CA 0.409 57.735 57.345 -0.032 0.000 1.251 10 W CB -0.719 28.721 29.460 -0.035 0.000 1.136 10 W HN 0.031 nan 8.180 nan 0.000 0.526 11 I N 0.787 120.631 120.570 -1.211 0.000 2.361 11 I HA -0.150 4.019 4.170 -0.002 0.000 0.251 11 I C 2.093 177.769 176.117 -0.736 0.000 1.133 11 I CA 1.363 61.824 61.300 -1.397 0.000 1.413 11 I CB -0.755 36.215 38.000 -1.715 0.000 1.073 11 I HN 0.014 nan 8.210 nan 0.000 0.424 12 W N -1.073 120.116 121.300 -0.185 0.000 2.467 12 W HA -0.103 4.556 4.660 -0.002 0.000 0.275 12 W C 2.090 178.647 176.519 0.062 0.000 1.239 12 W CA -0.294 57.022 57.345 -0.049 0.000 1.266 12 W CB -0.260 29.189 29.460 -0.019 0.000 1.112 12 W HN 0.080 nan 8.180 nan 0.000 0.576 13 L N 0.359 121.732 121.223 0.251 0.000 2.109 13 L HA -0.007 4.331 4.340 -0.002 0.000 0.207 13 L C 2.471 179.499 176.870 0.263 0.000 1.086 13 L CA 1.868 56.888 54.840 0.300 0.000 0.760 13 L CB -1.614 40.545 42.059 0.166 0.000 0.910 13 L HN -0.007 nan 8.230 nan 0.000 0.437 14 A N -1.301 121.641 122.820 0.203 0.000 1.968 14 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 14 A C 2.312 179.960 177.584 0.107 0.000 1.169 14 A CA 1.163 53.311 52.037 0.185 0.000 0.638 14 A CB -0.542 18.627 19.000 0.282 0.000 0.812 14 A HN 0.354 nan 8.150 nan 0.000 0.446 15 L N -0.923 120.343 121.223 0.072 0.000 2.179 15 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 15 L C 2.508 179.387 176.870 0.015 0.000 1.096 15 L CA 1.207 56.083 54.840 0.060 0.000 0.779 15 L CB -0.527 41.603 42.059 0.118 0.000 0.922 15 L HN 0.483 nan 8.230 nan 0.000 0.443 16 G N -1.236 107.535 108.800 -0.047 0.000 2.394 16 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.215 16 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.215 16 G C 1.457 176.112 174.900 -0.409 0.000 1.165 16 G CA 1.020 45.842 45.100 -0.464 0.000 0.784 16 G HN 0.279 nan 8.290 nan 0.000 0.535 17 T N 1.840 116.327 114.554 -0.112 0.000 2.674 17 T HA -0.038 4.311 4.350 -0.002 0.000 0.265 17 T C 2.839 177.674 174.700 0.226 0.000 1.039 17 T CA 1.669 63.812 62.100 0.071 0.000 1.150 17 T CB -0.460 68.434 68.868 0.043 0.000 0.864 17 T HN 0.352 nan 8.240 nan 0.000 0.427 18 A N 1.125 124.027 122.820 0.136 0.000 1.908 18 A HA -0.016 4.302 4.320 -0.002 0.000 0.218 18 A C 2.314 179.933 177.584 0.059 0.000 1.181 18 A CA 1.325 53.432 52.037 0.117 0.000 0.627 18 A CB -0.850 18.194 19.000 0.074 0.000 0.818 18 A HN 0.492 nan 8.150 nan 0.000 0.445 19 L N -1.231 120.000 121.223 0.014 0.000 2.156 19 L HA -0.133 4.206 4.340 -0.002 0.000 0.208 19 L C 2.706 179.562 176.870 -0.023 0.000 1.095 19 L CA 0.682 55.512 54.840 -0.017 0.000 0.770 19 L CB -0.437 41.606 42.059 -0.028 0.000 0.914 19 L HN 0.319 nan 8.230 nan 0.000 0.439 20 M N -0.370 119.236 119.600 0.010 0.000 2.156 20 M HA -0.033 4.446 4.480 -0.002 0.000 0.264 20 M C 2.370 178.687 176.300 0.028 0.000 1.067 20 M CA 1.647 56.981 55.300 0.057 0.000 1.131 20 M CB -1.675 31.011 32.600 0.144 0.000 1.368 20 M HN 0.257 nan 8.290 nan 0.000 0.416 21 G N 0.510 109.340 108.800 0.050 0.000 2.414 21 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.215 21 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.215 21 G C 1.695 176.456 174.900 -0.232 0.000 1.188 21 G CA 0.421 45.319 45.100 -0.337 0.000 0.783 21 G HN 0.374 nan 8.290 nan 0.000 0.537 22 L N 0.873 122.021 121.223 -0.126 0.000 2.012 22 L HA -0.055 4.283 4.340 -0.002 0.000 0.210 22 L C 3.211 179.989 176.870 -0.153 0.000 1.073 22 L CA 1.266 56.039 54.840 -0.111 0.000 0.748 22 L CB -0.862 41.150 42.059 -0.078 0.000 0.891 22 L HN 0.342 nan 8.230 nan 0.000 0.431 23 G N -1.306 107.366 108.800 -0.213 0.000 2.440 23 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.218 23 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.218 23 G C 1.805 176.304 174.900 -0.668 0.000 1.154 23 G CA 1.034 45.862 45.100 -0.454 0.000 0.767 23 G HN 0.341 nan 8.290 nan 0.000 0.552 24 S N -0.285 115.222 115.700 -0.322 0.000 2.359 24 S HA -0.010 4.459 4.470 -0.002 0.000 0.224 24 S C 2.353 176.916 174.600 -0.061 0.000 1.035 24 S CA 0.885 59.004 58.200 -0.136 0.000 1.018 24 S CB -0.305 62.851 63.200 -0.073 0.000 0.876 24 S HN 0.275 nan 8.310 nan 0.000 0.448 25 L N -0.073 121.096 121.223 -0.091 0.000 2.012 25 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 25 L C 2.384 179.291 176.870 0.061 0.000 1.073 25 L CA 2.162 56.988 54.840 -0.024 0.000 0.748 25 L CB -0.856 41.176 42.059 -0.045 0.000 0.891 25 L HN 0.501 nan 8.230 nan 0.000 0.431 26 Y N -0.076 120.179 120.300 -0.075 0.000 2.224 26 Y HA -0.275 4.274 4.550 -0.002 0.000 0.289 26 Y C 2.334 178.373 175.900 0.233 0.000 1.146 26 Y CA 1.337 59.450 58.100 0.022 0.000 1.182 26 Y CB -0.280 38.154 38.460 -0.044 0.000 0.983 26 Y HN 0.025 nan 8.280 nan 0.000 0.524 27 F N -0.502 119.480 119.950 0.053 0.000 2.146 27 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 27 F C 2.491 178.331 175.800 0.067 0.000 1.096 27 F CA 0.719 58.760 58.000 0.068 0.000 1.275 27 F CB -1.312 37.779 39.000 0.152 0.000 1.008 27 F HN 0.137 nan 8.300 nan 0.000 0.480 28 L N -0.203 121.156 121.223 0.227 0.000 1.994 28 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 28 L C 2.361 179.240 176.870 0.014 0.000 1.071 28 L CA 1.467 56.371 54.840 0.107 0.000 0.745 28 L CB -0.680 41.418 42.059 0.066 0.000 0.892 28 L HN -0.035 nan 8.230 nan 0.000 0.431 29 V N 0.611 120.522 119.914 -0.005 0.000 2.252 29 V HA -0.366 3.753 4.120 -0.002 0.000 0.249 29 V C 2.664 178.681 176.094 -0.128 0.000 1.056 29 V CA 2.420 64.692 62.300 -0.048 0.000 1.022 29 V CB -0.679 31.136 31.823 -0.012 0.000 0.641 29 V HN 0.495 nan 8.190 nan 0.000 0.445 30 K N -0.051 120.230 120.400 -0.200 0.000 2.097 30 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 30 K C 2.116 178.351 176.600 -0.609 0.000 1.050 30 K CA 1.464 57.574 56.287 -0.295 0.000 0.938 30 K CB -0.513 31.840 32.500 -0.244 0.000 0.718 30 K HN 0.511 nan 8.250 nan 0.000 0.442 31 G N 0.604 109.068 108.800 -0.559 0.000 2.422 31 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 31 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 31 G C 1.272 175.931 174.900 -0.402 0.000 1.140 31 G CA 0.460 45.096 45.100 -0.773 0.000 0.775 31 G HN 0.242 nan 8.290 nan 0.000 0.545 32 M N 1.162 120.631 119.600 -0.219 0.000 2.618 32 M HA 0.204 4.683 4.480 -0.002 0.000 0.240 32 M C 2.227 178.451 176.300 -0.127 0.000 1.123 32 M CA 0.546 55.766 55.300 -0.134 0.000 1.060 32 M CB 0.597 33.153 32.600 -0.073 0.000 1.535 32 M HN 0.250 nan 8.290 nan 0.000 0.507 33 G N -0.853 107.843 108.800 -0.173 0.000 2.709 33 G HA2 0.138 4.097 3.960 -0.002 0.000 0.208 33 G HA3 0.138 4.097 3.960 -0.002 0.000 0.208 33 G C 0.427 175.256 174.900 -0.118 0.000 1.129 33 G CA -0.198 44.830 45.100 -0.119 0.000 0.793 33 G HN 0.171 nan 8.290 nan 0.000 0.524 34 V N 1.873 121.666 119.914 -0.201 0.000 2.843 34 V HA 0.243 4.362 4.120 -0.002 0.000 0.305 34 V C 1.493 177.536 176.094 -0.084 0.000 1.065 34 V CA 1.020 63.233 62.300 -0.145 0.000 1.116 34 V CB 1.653 33.311 31.823 -0.276 0.000 0.968 34 V HN 0.432 nan 8.190 nan 0.000 0.487 35 S N 0.902 116.591 115.700 -0.019 0.000 2.524 35 S HA 0.083 4.552 4.470 -0.002 0.000 0.222 35 S C 0.477 175.081 174.600 0.006 0.000 1.040 35 S CA -0.142 58.054 58.200 -0.005 0.000 0.915 35 S CB -0.069 63.140 63.200 0.015 0.000 0.831 35 S HN 0.782 nan 8.310 nan 0.000 0.492 36 D N 3.853 124.266 120.400 0.022 0.000 2.487 36 D HA 0.225 4.864 4.640 -0.002 0.000 0.243 36 D C -1.606 174.681 176.300 -0.021 0.000 1.154 36 D CA -1.489 52.522 54.000 0.019 0.000 0.876 36 D CB 1.091 41.903 40.800 0.019 0.000 1.161 36 D HN 0.004 nan 8.370 nan 0.000 0.478 37 P HA -0.115 nan 4.420 nan 0.000 0.214 37 P C 0.671 177.962 177.300 -0.015 0.000 1.163 37 P CA 1.051 64.146 63.100 -0.009 0.000 0.883 37 P CB 0.194 31.893 31.700 -0.002 0.000 0.788 38 D N -1.109 119.289 120.400 -0.003 0.000 2.123 38 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 38 D C 2.011 178.357 176.300 0.076 0.000 0.992 38 D CA 1.485 55.496 54.000 0.018 0.000 0.833 38 D CB -0.644 40.204 40.800 0.080 0.000 0.954 38 D HN -0.013 nan 8.370 nan 0.000 0.455 39 A N 0.471 123.273 122.820 -0.030 0.000 1.933 39 A HA -0.202 4.116 4.320 -0.002 0.000 0.218 39 A C 2.015 179.704 177.584 0.175 0.000 1.175 39 A CA 1.226 53.232 52.037 -0.051 0.000 0.628 39 A CB -0.282 18.425 19.000 -0.488 0.000 0.814 39 A HN 0.006 nan 8.150 nan 0.000 0.444 40 K N 0.253 120.695 120.400 0.070 0.000 2.032 40 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 40 K C 1.994 178.638 176.600 0.074 0.000 1.048 40 K CA 1.676 58.008 56.287 0.074 0.000 0.927 40 K CB -0.538 31.965 32.500 0.006 0.000 0.712 40 K HN 0.661 nan 8.250 nan 0.000 0.441 41 K N 0.105 120.494 120.400 -0.019 0.000 2.000 41 K HA -0.200 4.119 4.320 -0.002 0.000 0.218 41 K C 2.190 178.711 176.600 -0.132 0.000 1.053 41 K CA 1.958 58.159 56.287 -0.143 0.000 0.946 41 K CB -0.312 31.996 32.500 -0.320 0.000 0.723 41 K HN -0.035 nan 8.250 nan 0.000 0.446 42 F N -0.062 119.875 119.950 -0.022 0.000 2.134 42 F HA -0.171 4.354 4.527 -0.002 0.000 0.299 42 F C 2.324 178.064 175.800 -0.101 0.000 1.097 42 F CA 1.308 59.265 58.000 -0.073 0.000 1.264 42 F CB -0.801 38.103 39.000 -0.160 0.000 1.001 42 F HN 0.123 nan 8.300 nan 0.000 0.479 43 Y N -0.132 120.225 120.300 0.094 0.000 2.181 43 Y HA -0.217 4.332 4.550 -0.002 0.000 0.288 43 Y C 2.492 178.414 175.900 0.036 0.000 1.146 43 Y CA 1.259 59.368 58.100 0.014 0.000 1.164 43 Y CB -0.935 37.512 38.460 -0.021 0.000 0.982 43 Y HN 0.023 nan 8.280 nan 0.000 0.515 44 A N -0.266 122.663 122.820 0.181 0.000 1.930 44 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 44 A C 2.222 179.873 177.584 0.111 0.000 1.175 44 A CA 1.559 53.670 52.037 0.124 0.000 0.627 44 A CB -0.926 18.117 19.000 0.072 0.000 0.815 44 A HN 0.469 nan 8.150 nan 0.000 0.443 45 I N -0.458 120.167 120.570 0.093 0.000 2.202 45 I HA -0.197 3.971 4.170 -0.002 0.000 0.242 45 I C 2.414 178.616 176.117 0.141 0.000 1.091 45 I CA 1.751 63.112 61.300 0.103 0.000 1.368 45 I CB -0.531 37.522 38.000 0.088 0.000 1.058 45 I HN 0.226 nan 8.210 nan 0.000 0.410 46 T N -0.321 114.311 114.554 0.130 0.000 2.962 46 T HA -0.109 4.240 4.350 -0.002 0.000 0.270 46 T C 1.807 176.665 174.700 0.264 0.000 1.088 46 T CA 1.619 63.794 62.100 0.124 0.000 1.127 46 T CB -0.227 68.575 68.868 -0.111 0.000 0.883 46 T HN 0.369 nan 8.240 nan 0.000 0.493 47 T N 2.109 116.830 114.554 0.278 0.000 2.894 47 T HA 0.096 4.445 4.350 -0.002 0.000 0.258 47 T C 1.846 176.704 174.700 0.264 0.000 1.043 47 T CA 0.281 62.613 62.100 0.387 0.000 1.141 47 T CB -0.364 68.685 68.868 0.302 0.000 0.873 47 T HN 0.114 nan 8.240 nan 0.000 0.449 48 L N 1.963 123.301 121.223 0.192 0.000 2.043 48 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 48 L C 2.369 179.341 176.870 0.170 0.000 1.075 48 L CA 1.510 56.440 54.840 0.150 0.000 0.752 48 L CB -1.012 41.118 42.059 0.118 0.000 0.891 48 L HN 0.067 nan 8.230 nan 0.000 0.432 49 V N 1.289 121.320 119.914 0.195 0.000 2.231 49 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 49 V C -0.238 175.985 176.094 0.215 0.000 1.054 49 V CA 2.626 65.045 62.300 0.199 0.000 1.015 49 V CB -1.977 29.960 31.823 0.190 0.000 0.638 49 V HN 0.447 nan 8.190 nan 0.000 0.444 50 P HA -0.009 nan 4.420 nan 0.000 0.231 50 P C 1.363 178.787 177.300 0.206 0.000 1.168 50 P CA 1.625 64.851 63.100 0.209 0.000 0.779 50 P CB 0.121 31.926 31.700 0.175 0.000 0.844 51 A N 0.461 123.393 122.820 0.186 0.000 1.897 51 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 51 A C 2.274 179.999 177.584 0.236 0.000 1.181 51 A CA 1.077 53.221 52.037 0.178 0.000 0.620 51 A CB -1.444 17.627 19.000 0.119 0.000 0.821 51 A HN 0.090 nan 8.150 nan 0.000 0.443 52 I N -0.070 120.613 120.570 0.188 0.000 2.179 52 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 52 I C 2.972 179.201 176.117 0.188 0.000 1.088 52 I CA 1.106 62.503 61.300 0.162 0.000 1.357 52 I CB -0.328 37.766 38.000 0.157 0.000 1.051 52 I HN 0.340 nan 8.210 nan 0.000 0.409 53 A N 0.687 123.645 122.820 0.229 0.000 1.908 53 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 53 A C 2.259 180.039 177.584 0.326 0.000 1.181 53 A CA 1.655 53.858 52.037 0.277 0.000 0.627 53 A CB -1.045 18.135 19.000 0.299 0.000 0.818 53 A HN 0.486 nan 8.150 nan 0.000 0.445 54 F N 2.045 122.084 119.950 0.149 0.000 2.069 54 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 54 F C 2.720 178.590 175.800 0.117 0.000 1.113 54 F CA 2.688 60.759 58.000 0.118 0.000 1.214 54 F CB -0.859 38.178 39.000 0.061 0.000 0.978 54 F HN 0.332 nan 8.300 nan 0.000 0.474 55 T N -1.371 113.204 114.554 0.034 0.000 2.803 55 T HA -0.216 4.132 4.350 -0.002 0.000 0.269 55 T C 1.875 176.483 174.700 -0.154 0.000 1.052 55 T CA 1.597 63.629 62.100 -0.115 0.000 1.136 55 T CB -0.411 68.491 68.868 0.056 0.000 0.864 55 T HN 0.270 nan 8.240 nan 0.000 0.467 56 M N -0.350 119.203 119.600 -0.079 0.000 2.236 56 M HA 0.176 4.655 4.480 -0.002 0.000 0.266 56 M C 2.130 178.292 176.300 -0.230 0.000 1.070 56 M CA 1.033 56.241 55.300 -0.154 0.000 1.137 56 M CB -1.233 31.271 32.600 -0.160 0.000 1.378 56 M HN 0.296 nan 8.290 nan 0.000 0.426 57 Y N 0.673 120.850 120.300 -0.205 0.000 2.181 57 Y HA -0.171 4.378 4.550 -0.002 0.000 0.288 57 Y C 2.479 178.251 175.900 -0.214 0.000 1.146 57 Y CA 1.337 59.323 58.100 -0.191 0.000 1.164 57 Y CB -0.359 38.026 38.460 -0.126 0.000 0.982 57 Y HN 0.103 nan 8.280 nan 0.000 0.515 58 L N -1.091 120.017 121.223 -0.192 0.000 1.989 58 L HA -0.314 4.025 4.340 -0.002 0.000 0.211 58 L C 2.425 179.218 176.870 -0.128 0.000 1.071 58 L CA 1.802 56.489 54.840 -0.253 0.000 0.749 58 L CB -0.533 41.222 42.059 -0.505 0.000 0.890 58 L HN 0.172 nan 8.230 nan 0.000 0.431 59 S N -0.415 115.208 115.700 -0.128 0.000 2.370 59 S HA -0.234 4.235 4.470 -0.002 0.000 0.226 59 S C 1.855 176.473 174.600 0.029 0.000 1.033 59 S CA 1.724 59.910 58.200 -0.023 0.000 1.011 59 S CB -0.220 62.928 63.200 -0.086 0.000 0.852 59 S HN 0.363 nan 8.310 nan 0.000 0.457 60 M N 0.286 119.827 119.600 -0.099 0.000 2.132 60 M HA -0.051 4.428 4.480 -0.002 0.000 0.263 60 M C 2.223 178.503 176.300 -0.034 0.000 1.065 60 M CA 1.011 56.247 55.300 -0.107 0.000 1.122 60 M CB -0.472 31.910 32.600 -0.364 0.000 1.365 60 M HN 0.268 nan 8.290 nan 0.000 0.411 61 L N 0.893 122.097 121.223 -0.031 0.000 2.079 61 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 61 L C 1.757 178.633 176.870 0.011 0.000 1.081 61 L CA 1.805 56.666 54.840 0.034 0.000 0.752 61 L CB -0.408 41.684 42.059 0.056 0.000 0.896 61 L HN 0.268 nan 8.230 nan 0.000 0.433 62 L N -0.490 120.743 121.223 0.017 0.000 2.645 62 L HA 0.244 4.583 4.340 -0.002 0.000 0.235 62 L C 1.435 178.276 176.870 -0.049 0.000 1.150 62 L CA 0.522 55.378 54.840 0.026 0.000 0.911 62 L CB -0.823 41.307 42.059 0.120 0.000 1.077 62 L HN 0.576 nan 8.230 nan 0.000 0.438 63 G N -1.540 107.206 108.800 -0.090 0.000 2.176 63 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.232 63 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.232 63 G C -0.036 174.580 174.900 -0.473 0.000 0.986 63 G CA -0.429 44.518 45.100 -0.255 0.000 0.643 63 G HN 0.267 nan 8.290 nan 0.000 0.522 64 Y N -0.510 119.746 120.300 -0.072 0.000 2.519 64 Y HA 0.498 5.046 4.550 -0.002 0.000 0.324 64 Y C 1.658 177.391 175.900 -0.279 0.000 1.214 64 Y CA 0.353 58.373 58.100 -0.133 0.000 1.260 64 Y CB 1.476 39.856 38.460 -0.134 0.000 1.311 64 Y HN 0.939 nan 8.280 nan 0.000 0.505 65 G N 0.545 109.096 108.800 -0.415 0.000 2.148 65 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 65 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 65 G C -0.833 173.568 174.900 -0.833 0.000 0.981 65 G CA 0.211 44.627 45.100 -1.140 0.000 0.670 65 G HN 0.519 nan 8.290 nan 0.000 0.528 66 L N 0.476 121.459 121.223 -0.401 0.000 2.365 66 L HA 0.922 5.260 4.340 -0.002 0.000 0.273 66 L C -0.178 176.678 176.870 -0.024 0.000 1.000 66 L CA 0.042 54.688 54.840 -0.324 0.000 0.819 66 L CB 2.523 44.295 42.059 -0.479 0.000 1.284 66 L HN 0.231 nan 8.230 nan 0.000 0.418 67 T N 5.028 119.615 114.554 0.055 0.000 2.916 67 T HA 0.566 4.915 4.350 -0.002 0.000 0.305 67 T C -0.982 173.715 174.700 -0.005 0.000 1.119 67 T CA -0.708 61.452 62.100 0.100 0.000 1.008 67 T CB 0.931 69.938 68.868 0.232 0.000 1.129 67 T HN 0.504 nan 8.240 nan 0.000 0.480 68 M N 4.187 123.769 119.600 -0.030 0.000 2.084 68 M HA 0.423 4.901 4.480 -0.002 0.000 0.351 68 M C -0.639 175.633 176.300 -0.046 0.000 1.240 68 M CA -0.587 54.674 55.300 -0.065 0.000 1.083 68 M CB 0.545 33.098 32.600 -0.077 0.000 1.593 68 M HN 0.300 nan 8.290 nan 0.000 0.463 69 V N 7.259 127.146 119.914 -0.046 0.000 2.459 69 V HA 0.495 4.614 4.120 -0.002 0.000 0.295 69 V C -2.067 173.978 176.094 -0.083 0.000 1.029 69 V CA -1.485 60.823 62.300 0.013 0.000 0.874 69 V CB 2.151 34.063 31.823 0.150 0.000 0.985 69 V HN 0.617 nan 8.190 nan 0.000 0.438 70 P HA 0.514 nan 4.420 nan 0.000 0.287 70 P C -1.224 176.065 177.300 -0.017 0.000 1.281 70 P CA -0.043 62.986 63.100 -0.118 0.000 0.781 70 P CB 0.817 32.485 31.700 -0.053 0.000 0.903 71 F N -1.718 118.123 119.950 -0.181 0.000 2.793 71 F HA 0.521 5.047 4.527 -0.002 0.000 0.316 71 F C 0.425 176.026 175.800 -0.331 0.000 1.147 71 F CA -0.371 57.470 58.000 -0.264 0.000 0.930 71 F CB -0.020 38.754 39.000 -0.378 0.000 1.277 71 F HN 0.529 nan 8.300 nan 0.000 0.443 72 G N 0.457 109.234 108.800 -0.038 0.000 2.258 72 G HA2 0.241 4.200 3.960 -0.002 0.000 0.274 72 G HA3 0.241 4.200 3.960 -0.002 0.000 0.274 72 G C 1.420 176.307 174.900 -0.022 0.000 1.021 72 G CA 1.293 46.423 45.100 0.051 0.000 0.798 72 G HN 2.950 nan 8.290 nan 0.000 0.507 73 G N -2.027 106.743 108.800 -0.050 0.000 2.148 73 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.254 73 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.254 73 G C 0.046 174.877 174.900 -0.115 0.000 0.981 73 G CA 1.156 46.223 45.100 -0.055 0.000 0.670 73 G HN 1.044 nan 8.290 nan 0.000 0.528 74 E N -1.012 119.056 120.200 -0.221 0.000 2.359 74 E HA 0.570 4.919 4.350 -0.002 0.000 0.266 74 E C -0.595 175.807 176.600 -0.330 0.000 0.920 74 E CA -1.040 55.203 56.400 -0.262 0.000 0.788 74 E CB 1.076 30.593 29.700 -0.306 0.000 1.279 74 E HN 0.069 nan 8.360 nan 0.000 0.438 75 Q N 1.229 120.876 119.800 -0.256 0.000 2.456 75 Q HA 0.290 4.629 4.340 -0.002 0.000 0.234 75 Q C -1.345 174.491 176.000 -0.272 0.000 1.061 75 Q CA -0.182 55.485 55.803 -0.226 0.000 0.896 75 Q CB -0.094 28.558 28.738 -0.143 0.000 1.233 75 Q HN 0.291 nan 8.270 nan 0.000 0.506 76 N N 4.227 122.691 118.700 -0.393 0.000 2.455 76 N HA 0.311 5.050 4.740 -0.002 0.000 0.280 76 N C -2.504 172.898 175.510 -0.180 0.000 1.055 76 N CA -1.476 51.357 53.050 -0.362 0.000 0.961 76 N CB 1.022 39.093 38.487 -0.693 0.000 1.121 76 N HN 0.293 nan 8.380 nan 0.000 0.476 77 P HA 0.132 nan 4.420 nan 0.000 0.277 77 P C -0.909 176.320 177.300 -0.117 0.000 1.354 77 P CA 0.051 63.062 63.100 -0.149 0.000 0.891 77 P CB 0.409 32.020 31.700 -0.149 0.000 1.058 78 I N 5.134 125.653 120.570 -0.086 0.000 2.355 78 I HA 0.198 4.367 4.170 -0.002 0.000 0.288 78 I C 0.180 176.300 176.117 0.005 0.000 0.999 78 I CA -1.309 60.007 61.300 0.027 0.000 1.163 78 I CB 0.522 38.593 38.000 0.118 0.000 1.316 78 I HN 0.273 nan 8.210 nan 0.000 0.454 79 Y N 6.350 126.701 120.300 0.086 0.000 2.616 79 Y HA 0.034 4.583 4.550 -0.002 0.000 0.350 79 Y C 1.302 177.237 175.900 0.059 0.000 1.119 79 Y CA -0.172 57.905 58.100 -0.037 0.000 1.467 79 Y CB 0.306 38.685 38.460 -0.134 0.000 1.287 79 Y HN 0.630 nan 8.280 nan 0.000 0.504 80 W N 1.026 122.429 121.300 0.172 0.000 2.678 80 W HA 0.068 4.727 4.660 -0.002 0.000 0.256 80 W C 1.126 177.729 176.519 0.139 0.000 1.280 80 W CA 0.792 58.263 57.345 0.210 0.000 1.345 80 W CB -0.754 28.751 29.460 0.076 0.000 1.118 80 W HN 0.542 nan 8.180 nan 0.000 0.629 81 A N 2.199 124.758 122.820 -0.435 0.000 2.024 81 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 81 A C 2.185 179.566 177.584 -0.338 0.000 1.164 81 A CA 1.673 53.412 52.037 -0.497 0.000 0.643 81 A CB -0.800 17.850 19.000 -0.582 0.000 0.806 81 A HN 0.338 nan 8.150 nan 0.000 0.451 82 R N -1.589 118.618 120.500 -0.489 0.000 2.103 82 R HA -0.208 4.131 4.340 -0.002 0.000 0.242 82 R C 1.852 177.433 176.300 -1.198 0.000 1.142 82 R CA 2.049 57.494 56.100 -1.093 0.000 0.960 82 R CB -0.561 28.816 30.300 -1.537 0.000 0.858 82 R HN 0.753 nan 8.270 nan 0.000 0.439 83 Y N -0.141 119.886 120.300 -0.455 0.000 2.439 83 Y HA -0.002 4.547 4.550 -0.002 0.000 0.292 83 Y C 2.409 178.273 175.900 -0.061 0.000 1.130 83 Y CA 0.516 58.527 58.100 -0.148 0.000 1.254 83 Y CB -0.203 38.291 38.460 0.056 0.000 1.000 83 Y HN 0.115 nan 8.280 nan 0.000 0.554 84 A N -0.064 122.826 122.820 0.117 0.000 2.015 84 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 84 A C 1.975 179.671 177.584 0.188 0.000 1.163 84 A CA 1.750 53.902 52.037 0.192 0.000 0.646 84 A CB -0.487 18.675 19.000 0.270 0.000 0.806 84 A HN 0.442 nan 8.150 nan 0.000 0.448 85 D N -0.901 119.493 120.400 -0.010 0.000 2.113 85 D HA -0.157 4.481 4.640 -0.002 0.000 0.206 85 D C 1.739 178.121 176.300 0.137 0.000 0.979 85 D CA 1.136 55.153 54.000 0.028 0.000 0.862 85 D CB -0.414 40.257 40.800 -0.215 0.000 1.013 85 D HN 0.485 nan 8.370 nan 0.000 0.455 86 W N 1.002 122.259 121.300 -0.073 0.000 2.341 86 W HA -0.123 4.536 4.660 -0.001 0.000 0.283 86 W C 2.331 178.751 176.519 -0.166 0.000 1.215 86 W CA 0.086 57.331 57.345 -0.168 0.000 1.211 86 W CB -1.486 27.799 29.460 -0.291 0.000 1.131 86 W HN 0.150 nan 8.180 nan 0.000 0.552 87 L N -0.423 120.803 121.223 0.005 0.000 2.079 87 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 87 L C 1.888 178.474 176.870 -0.473 0.000 1.081 87 L CA 2.068 56.727 54.840 -0.302 0.000 0.752 87 L CB -0.841 40.896 42.059 -0.537 0.000 0.896 87 L HN -0.160 nan 8.230 nan 0.000 0.433 88 F N -2.049 117.962 119.950 0.102 0.000 2.653 88 F HA 0.119 4.644 4.527 -0.002 0.000 0.288 88 F C 2.376 178.231 175.800 0.092 0.000 1.121 88 F CA 0.752 58.805 58.000 0.089 0.000 1.384 88 F CB -1.066 37.983 39.000 0.082 0.000 1.115 88 F HN 0.098 nan 8.300 nan 0.000 0.599 89 T N -2.882 111.824 114.554 0.253 0.000 2.937 89 T HA -0.105 4.244 4.350 -0.002 0.000 0.260 89 T C 2.057 176.813 174.700 0.094 0.000 1.051 89 T CA 1.466 63.675 62.100 0.183 0.000 1.141 89 T CB -1.042 67.942 68.868 0.194 0.000 0.879 89 T HN 0.288 nan 8.240 nan 0.000 0.459 90 T N 0.736 115.299 114.554 0.015 0.000 2.777 90 T HA 0.029 4.378 4.350 -0.002 0.000 0.266 90 T C -0.181 174.611 174.700 0.153 0.000 1.040 90 T CA 0.902 62.973 62.100 -0.048 0.000 1.141 90 T CB -1.584 67.068 68.868 -0.360 0.000 0.868 90 T HN 0.363 nan 8.240 nan 0.000 0.444 91 P HA 0.127 nan 4.420 nan 0.000 0.222 91 P C 1.689 179.082 177.300 0.155 0.000 1.153 91 P CA 0.583 63.774 63.100 0.151 0.000 0.798 91 P CB -0.218 31.552 31.700 0.116 0.000 0.796 92 L N -0.981 120.333 121.223 0.151 0.000 2.093 92 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 92 L C 2.751 179.700 176.870 0.133 0.000 1.085 92 L CA 1.078 56.003 54.840 0.142 0.000 0.755 92 L CB -0.896 41.252 42.059 0.147 0.000 0.904 92 L HN -0.112 nan 8.230 nan 0.000 0.435 93 L N -1.080 120.201 121.223 0.097 0.000 2.093 93 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 93 L C 2.400 179.335 176.870 0.108 0.000 1.085 93 L CA 0.619 55.447 54.840 -0.021 0.000 0.755 93 L CB -0.312 41.665 42.059 -0.136 0.000 0.904 93 L HN 0.218 nan 8.230 nan 0.000 0.435 94 L N -0.822 120.496 121.223 0.160 0.000 2.093 94 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 94 L C 2.284 179.291 176.870 0.228 0.000 1.085 94 L CA 1.396 56.326 54.840 0.150 0.000 0.755 94 L CB -0.903 41.237 42.059 0.134 0.000 0.904 94 L HN 0.171 nan 8.230 nan 0.000 0.435 95 L N -0.548 120.794 121.223 0.198 0.000 2.046 95 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 95 L C 2.132 179.129 176.870 0.212 0.000 1.077 95 L CA 1.781 56.728 54.840 0.178 0.000 0.747 95 L CB -0.888 41.245 42.059 0.123 0.000 0.896 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 D N -0.462 120.102 120.400 0.274 0.000 2.104 96 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 96 D C 2.313 178.900 176.300 0.478 0.000 0.994 96 D CA 1.699 55.946 54.000 0.412 0.000 0.830 96 D CB -0.154 40.963 40.800 0.528 0.000 0.959 96 D HN 0.380 nan 8.370 nan 0.000 0.452 97 L N 0.368 121.882 121.223 0.486 0.000 2.083 97 L HA -0.134 4.204 4.340 -0.002 0.000 0.209 97 L C 2.501 179.657 176.870 0.477 0.000 1.083 97 L CA 1.040 56.214 54.840 0.557 0.000 0.752 97 L CB -0.335 42.083 42.059 0.597 0.000 0.899 97 L HN -0.023 nan 8.230 nan 0.000 0.433 98 A N -0.014 123.071 122.820 0.441 0.000 1.929 98 A HA -0.085 4.233 4.320 -0.002 0.000 0.216 98 A C 2.197 179.754 177.584 -0.045 0.000 1.176 98 A CA 1.044 53.131 52.037 0.082 0.000 0.628 98 A CB -0.503 18.617 19.000 0.200 0.000 0.816 98 A HN 0.352 nan 8.150 nan 0.000 0.444 99 L N -1.050 120.228 121.223 0.091 0.000 2.217 99 L HA -0.095 4.244 4.340 -0.002 0.000 0.211 99 L C 2.395 179.397 176.870 0.220 0.000 1.107 99 L CA 0.357 55.230 54.840 0.054 0.000 0.783 99 L CB -0.373 41.595 42.059 -0.151 0.000 0.919 99 L HN 0.337 nan 8.230 nan 0.000 0.442 100 L N -0.080 121.316 121.223 0.287 0.000 2.056 100 L HA -0.110 4.228 4.340 -0.002 0.000 0.207 100 L C 2.125 178.970 176.870 -0.042 0.000 1.078 100 L CA 1.641 56.589 54.840 0.179 0.000 0.749 100 L CB -0.163 41.986 42.059 0.151 0.000 0.901 100 L HN 0.208 nan 8.230 nan 0.000 0.433 101 V N -3.895 115.879 119.914 -0.234 0.000 3.542 101 V HA 0.272 4.391 4.120 -0.002 0.000 0.296 101 V C 0.681 176.576 176.094 -0.331 0.000 1.364 101 V CA 0.479 62.543 62.300 -0.394 0.000 1.118 101 V CB -0.661 30.703 31.823 -0.765 0.000 0.972 101 V HN 0.558 nan 8.190 nan 0.000 0.430 102 D N 0.521 120.782 120.400 -0.231 0.000 2.746 102 D HA -0.168 4.471 4.640 -0.002 0.000 0.236 102 D C 0.471 176.620 176.300 -0.252 0.000 1.129 102 D CA 0.817 54.706 54.000 -0.184 0.000 0.691 102 D CB -1.134 39.590 40.800 -0.127 0.000 1.077 102 D HN 1.223 nan 8.370 nan 0.000 0.432 103 A N 0.600 123.185 122.820 -0.392 0.000 2.536 103 A HA 0.272 4.591 4.320 -0.002 0.000 0.234 103 A C 0.661 178.132 177.584 -0.189 0.000 1.076 103 A CA 0.623 52.402 52.037 -0.429 0.000 0.769 103 A CB 0.355 18.938 19.000 -0.695 0.000 1.020 103 A HN 0.404 nan 8.150 nan 0.000 0.508 104 D N 0.326 120.655 120.400 -0.119 0.000 2.358 104 D HA 0.078 4.717 4.640 -0.002 0.000 0.244 104 D C 0.968 177.262 176.300 -0.010 0.000 1.163 104 D CA -0.164 53.806 54.000 -0.049 0.000 0.945 104 D CB 0.794 41.580 40.800 -0.023 0.000 1.152 104 D HN 0.723 nan 8.370 nan 0.000 0.451 105 Q N 0.889 120.690 119.800 0.001 0.000 2.084 105 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 105 Q C 1.971 177.997 176.000 0.044 0.000 0.978 105 Q CA 1.681 57.496 55.803 0.020 0.000 0.844 105 Q CB -0.298 28.448 28.738 0.014 0.000 0.898 105 Q HN 0.718 nan 8.270 nan 0.000 0.426 106 G N -0.702 108.124 108.800 0.044 0.000 2.422 106 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 106 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 106 G C 1.312 176.269 174.900 0.096 0.000 1.146 106 G CA 1.267 46.404 45.100 0.061 0.000 0.769 106 G HN 0.332 nan 8.290 nan 0.000 0.547 107 T N 1.357 115.975 114.554 0.107 0.000 2.701 107 T HA -0.046 4.303 4.350 -0.002 0.000 0.263 107 T C 2.393 177.211 174.700 0.197 0.000 1.040 107 T CA 1.021 63.223 62.100 0.171 0.000 1.147 107 T CB -0.179 68.797 68.868 0.179 0.000 0.865 107 T HN 0.239 nan 8.240 nan 0.000 0.426 108 I N 0.848 121.515 120.570 0.162 0.000 2.163 108 I HA -0.163 4.006 4.170 -0.002 0.000 0.243 108 I C 2.491 178.691 176.117 0.138 0.000 1.085 108 I CA 1.150 62.549 61.300 0.165 0.000 1.347 108 I CB -0.422 37.645 38.000 0.112 0.000 1.044 108 I HN 0.200 nan 8.210 nan 0.000 0.408 109 L N 0.723 122.011 121.223 0.108 0.000 1.989 109 L HA -0.266 4.073 4.340 -0.002 0.000 0.211 109 L C 2.760 179.695 176.870 0.109 0.000 1.071 109 L CA 2.098 56.993 54.840 0.092 0.000 0.749 109 L CB -0.496 41.604 42.059 0.069 0.000 0.890 109 L HN 0.284 nan 8.230 nan 0.000 0.431 110 A N -0.571 122.329 122.820 0.133 0.000 1.972 110 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 110 A C 2.177 179.906 177.584 0.240 0.000 1.169 110 A CA 1.238 53.374 52.037 0.165 0.000 0.635 110 A CB -0.482 18.640 19.000 0.203 0.000 0.810 110 A HN 0.491 nan 8.150 nan 0.000 0.446 111 L N -0.892 120.465 121.223 0.225 0.000 2.072 111 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 111 L C 2.482 179.451 176.870 0.164 0.000 1.079 111 L CA 0.759 55.718 54.840 0.198 0.000 0.752 111 L CB -0.257 41.876 42.059 0.123 0.000 0.906 111 L HN 0.245 nan 8.230 nan 0.000 0.436 112 V N -0.137 119.861 119.914 0.141 0.000 2.427 112 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 112 V C 2.535 178.686 176.094 0.094 0.000 1.051 112 V CA 1.898 64.268 62.300 0.116 0.000 1.048 112 V CB -0.968 30.918 31.823 0.104 0.000 0.666 112 V HN 0.572 nan 8.190 nan 0.000 0.456 113 G N -0.511 108.343 108.800 0.091 0.000 2.408 113 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 113 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 113 G C 1.737 176.670 174.900 0.056 0.000 1.150 113 G CA 0.926 46.062 45.100 0.060 0.000 0.776 113 G HN 0.590 nan 8.290 nan 0.000 0.542 114 A N 0.591 123.470 122.820 0.098 0.000 1.930 114 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 114 A C 2.088 179.737 177.584 0.108 0.000 1.175 114 A CA 1.926 54.028 52.037 0.108 0.000 0.627 114 A CB -0.409 18.765 19.000 0.291 0.000 0.815 114 A HN 0.339 nan 8.150 nan 0.000 0.443 115 D N -0.155 120.319 120.400 0.123 0.000 2.144 115 D HA -0.088 4.550 4.640 -0.002 0.000 0.200 115 D C 2.041 178.370 176.300 0.047 0.000 0.978 115 D CA 1.480 55.543 54.000 0.104 0.000 0.833 115 D CB -0.324 40.556 40.800 0.132 0.000 0.961 115 D HN 0.344 nan 8.370 nan 0.000 0.470 116 G N 0.982 109.803 108.800 0.035 0.000 2.422 116 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 116 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 116 G C 1.979 176.885 174.900 0.009 0.000 1.146 116 G CA 0.484 45.587 45.100 0.005 0.000 0.769 116 G HN 0.332 nan 8.290 nan 0.000 0.547 117 I N 0.342 120.924 120.570 0.020 0.000 2.179 117 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 117 I C 2.782 178.914 176.117 0.026 0.000 1.088 117 I CA 1.455 62.768 61.300 0.021 0.000 1.357 117 I CB -0.239 37.768 38.000 0.013 0.000 1.051 117 I HN 0.243 nan 8.210 nan 0.000 0.409 118 M N 0.874 120.488 119.600 0.024 0.000 2.073 118 M HA -0.263 4.215 4.480 -0.002 0.000 0.258 118 M C 2.213 178.533 176.300 0.033 0.000 1.070 118 M CA 2.145 57.449 55.300 0.007 0.000 1.103 118 M CB -0.037 32.565 32.600 0.004 0.000 1.321 118 M HN 0.092 nan 8.290 nan 0.000 0.405 119 I N 0.234 120.836 120.570 0.054 0.000 2.353 119 I HA -0.091 4.077 4.170 -0.002 0.000 0.248 119 I C 2.687 178.875 176.117 0.117 0.000 1.119 119 I CA 1.462 62.854 61.300 0.154 0.000 1.417 119 I CB -2.316 35.758 38.000 0.124 0.000 1.078 119 I HN 0.461 nan 8.210 nan 0.000 0.421 120 G N 1.224 110.040 108.800 0.028 0.000 2.433 120 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 120 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 120 G C 1.710 176.560 174.900 -0.084 0.000 1.186 120 G CA 1.667 46.745 45.100 -0.038 0.000 0.779 120 G HN 0.461 nan 8.290 nan 0.000 0.543 121 T N -1.040 113.511 114.554 -0.006 0.000 2.867 121 T HA 0.104 4.453 4.350 -0.002 0.000 0.268 121 T C 2.418 177.127 174.700 0.016 0.000 1.057 121 T CA 1.498 63.629 62.100 0.051 0.000 1.136 121 T CB -0.493 68.558 68.868 0.304 0.000 0.874 121 T HN 0.252 nan 8.240 nan 0.000 0.466 122 G N 1.725 110.544 108.800 0.031 0.000 2.421 122 G HA2 -0.112 3.846 3.960 -0.002 0.000 0.216 122 G HA3 -0.112 3.846 3.960 -0.002 0.000 0.216 122 G C 1.429 176.310 174.900 -0.030 0.000 1.171 122 G CA 0.970 46.119 45.100 0.082 0.000 0.775 122 G HN 0.464 nan 8.290 nan 0.000 0.543 123 L N 0.810 121.840 121.223 -0.322 0.000 2.046 123 L HA 0.003 4.342 4.340 -0.002 0.000 0.208 123 L C 2.944 179.576 176.870 -0.397 0.000 1.077 123 L CA 1.364 55.782 54.840 -0.704 0.000 0.747 123 L CB -0.577 41.144 42.059 -0.564 0.000 0.896 123 L HN 0.084 nan 8.230 nan 0.000 0.432 124 V N 0.148 119.818 119.914 -0.408 0.000 2.332 124 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 124 V C 2.583 178.392 176.094 -0.475 0.000 1.055 124 V CA 1.870 63.815 62.300 -0.593 0.000 1.038 124 V CB -1.594 29.553 31.823 -1.127 0.000 0.651 124 V HN 0.654 nan 8.190 nan 0.000 0.450 125 G N -0.492 108.177 108.800 -0.219 0.000 2.433 125 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 125 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 125 G C 1.699 176.777 174.900 0.297 0.000 1.186 125 G CA 0.875 46.086 45.100 0.186 0.000 0.779 125 G HN 0.629 nan 8.290 nan 0.000 0.543 126 A N -0.066 122.964 122.820 0.350 0.000 2.121 126 A HA 0.244 4.563 4.320 -0.002 0.000 0.218 126 A C 2.223 179.829 177.584 0.037 0.000 1.154 126 A CA 0.850 53.033 52.037 0.243 0.000 0.679 126 A CB -0.200 18.949 19.000 0.248 0.000 0.795 126 A HN 0.381 nan 8.150 nan 0.000 0.458 127 L N -1.073 120.121 121.223 -0.047 0.000 2.556 127 L HA 0.062 4.401 4.340 -0.002 0.000 0.226 127 L C 0.441 177.286 176.870 -0.042 0.000 1.089 127 L CA -0.067 54.732 54.840 -0.068 0.000 0.864 127 L CB -0.229 41.737 42.059 -0.156 0.000 1.067 127 L HN 0.102 nan 8.230 nan 0.000 0.477 128 T N 0.812 115.341 114.554 -0.042 0.000 2.928 128 T HA 0.013 4.362 4.350 -0.002 0.000 0.305 128 T C 1.124 175.841 174.700 0.028 0.000 1.035 128 T CA 0.301 62.416 62.100 0.025 0.000 1.145 128 T CB 1.106 70.058 68.868 0.140 0.000 0.963 128 T HN 0.197 nan 8.240 nan 0.000 0.545 129 K N 1.391 121.840 120.400 0.082 0.000 2.356 129 K HA 0.150 4.469 4.320 -0.002 0.000 0.195 129 K C 0.231 176.891 176.600 0.100 0.000 1.037 129 K CA 0.158 56.511 56.287 0.109 0.000 1.014 129 K CB 0.554 33.106 32.500 0.087 0.000 0.815 129 K HN 0.311 nan 8.250 nan 0.000 0.507 130 V N 2.553 122.516 119.914 0.081 0.000 2.385 130 V HA -0.027 4.091 4.120 -0.002 0.000 0.269 130 V C 0.813 176.951 176.094 0.073 0.000 1.043 130 V CA -0.334 61.969 62.300 0.006 0.000 0.906 130 V CB 0.486 32.171 31.823 -0.230 0.000 0.995 130 V HN 0.181 nan 8.190 nan 0.000 0.467 131 Y N 4.701 124.988 120.300 -0.020 0.000 2.040 131 Y HA -0.305 4.244 4.550 -0.002 0.000 0.275 131 Y C 2.713 178.622 175.900 0.015 0.000 1.171 131 Y CA 2.273 60.353 58.100 -0.034 0.000 1.123 131 Y CB -0.553 37.981 38.460 0.123 0.000 0.963 131 Y HN 0.757 nan 8.280 nan 0.000 0.493 132 S N -0.984 114.874 115.700 0.264 0.000 2.399 132 S HA -0.214 4.255 4.470 -0.002 0.000 0.231 132 S C 1.943 176.800 174.600 0.428 0.000 1.022 132 S CA 1.264 59.655 58.200 0.318 0.000 0.983 132 S CB -1.147 62.148 63.200 0.158 0.000 0.803 132 S HN 0.412 nan 8.310 nan 0.000 0.480 133 Y N 2.442 122.857 120.300 0.190 0.000 2.403 133 Y HA 0.124 4.672 4.550 -0.002 0.000 0.291 133 Y C 2.550 178.590 175.900 0.234 0.000 1.143 133 Y CA 0.114 58.316 58.100 0.169 0.000 1.257 133 Y CB -0.749 37.825 38.460 0.190 0.000 0.984 133 Y HN 0.317 nan 8.280 nan 0.000 0.550 134 R N -1.095 119.583 120.500 0.297 0.000 2.096 134 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 134 R C 1.848 178.267 176.300 0.197 0.000 1.127 134 R CA 1.634 57.834 56.100 0.167 0.000 0.968 134 R CB -0.532 29.623 30.300 -0.242 0.000 0.861 134 R HN 0.234 nan 8.270 nan 0.000 0.440 135 F N -0.473 119.705 119.950 0.380 0.000 2.456 135 F HA -0.052 4.474 4.527 -0.002 0.000 0.298 135 F C 2.196 178.186 175.800 0.316 0.000 1.104 135 F CA 0.380 58.585 58.000 0.342 0.000 1.435 135 F CB -0.358 38.745 39.000 0.172 0.000 1.078 135 F HN -0.229 nan 8.300 nan 0.000 0.546 136 V N -1.194 118.909 119.914 0.314 0.000 2.307 136 V HA -0.286 3.833 4.120 -0.002 0.000 0.245 136 V C 2.028 178.057 176.094 -0.108 0.000 1.045 136 V CA 1.676 63.989 62.300 0.023 0.000 1.024 136 V CB -0.768 30.922 31.823 -0.221 0.000 0.651 136 V HN 0.396 nan 8.190 nan 0.000 0.449 137 W N -1.145 120.209 121.300 0.091 0.000 2.358 137 W HA -0.181 4.478 4.660 -0.002 0.000 0.303 137 W C 2.444 178.937 176.519 -0.043 0.000 1.208 137 W CA 1.214 58.566 57.345 0.011 0.000 1.274 137 W CB -0.605 28.865 29.460 0.017 0.000 1.138 137 W HN 0.377 nan 8.180 nan 0.000 0.515 138 W N 1.330 122.631 121.300 0.001 0.000 2.335 138 W HA -0.277 4.382 4.660 -0.002 0.000 0.311 138 W C 2.392 178.845 176.519 -0.110 0.000 1.213 138 W CA 3.123 60.296 57.345 -0.286 0.000 1.274 138 W CB -0.825 28.380 29.460 -0.426 0.000 1.148 138 W HN -0.127 nan 8.180 nan 0.000 0.498 139 A N 0.516 123.350 122.820 0.025 0.000 1.917 139 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 139 A C 2.034 179.454 177.584 -0.272 0.000 1.182 139 A CA 2.318 54.239 52.037 -0.193 0.000 0.633 139 A CB -1.085 17.971 19.000 0.094 0.000 0.819 139 A HN 0.455 nan 8.150 nan 0.000 0.448 140 I N -1.028 119.441 120.570 -0.168 0.000 2.353 140 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 140 I C 2.792 178.825 176.117 -0.140 0.000 1.119 140 I CA 1.314 62.533 61.300 -0.136 0.000 1.417 140 I CB -0.303 37.642 38.000 -0.091 0.000 1.078 140 I HN 0.408 nan 8.210 nan 0.000 0.421 141 S N 0.430 116.031 115.700 -0.165 0.000 2.359 141 S HA -0.201 4.268 4.470 -0.002 0.000 0.224 141 S C 2.089 176.539 174.600 -0.250 0.000 1.035 141 S CA 2.349 60.445 58.200 -0.173 0.000 1.018 141 S CB -0.362 62.716 63.200 -0.202 0.000 0.876 141 S HN 0.430 nan 8.310 nan 0.000 0.448 142 T N 1.863 116.141 114.554 -0.459 0.000 2.833 142 T HA 0.053 4.402 4.350 -0.002 0.000 0.269 142 T C 2.024 176.594 174.700 -0.218 0.000 1.054 142 T CA 1.210 63.056 62.100 -0.424 0.000 1.135 142 T CB -0.599 67.816 68.868 -0.755 0.000 0.869 142 T HN 0.527 nan 8.240 nan 0.000 0.466 143 A N 1.223 123.927 122.820 -0.193 0.000 1.969 143 A HA 0.261 4.580 4.320 -0.002 0.000 0.218 143 A C 2.588 180.158 177.584 -0.023 0.000 1.169 143 A CA 1.557 53.535 52.037 -0.098 0.000 0.635 143 A CB -0.856 18.083 19.000 -0.101 0.000 0.810 143 A HN 0.499 nan 8.150 nan 0.000 0.445 144 A N -0.637 122.167 122.820 -0.028 0.000 1.897 144 A HA -0.062 4.256 4.320 -0.002 0.000 0.215 144 A C 2.243 179.894 177.584 0.112 0.000 1.181 144 A CA 1.659 53.726 52.037 0.049 0.000 0.620 144 A CB -0.495 18.517 19.000 0.020 0.000 0.821 144 A HN 0.565 nan 8.150 nan 0.000 0.443 145 M N -0.417 119.214 119.600 0.051 0.000 2.175 145 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 145 M C 1.752 178.101 176.300 0.082 0.000 1.063 145 M CA 1.503 56.860 55.300 0.094 0.000 1.119 145 M CB -0.269 32.370 32.600 0.064 0.000 1.377 145 M HN 0.411 nan 8.290 nan 0.000 0.415 146 L N -0.895 120.360 121.223 0.052 0.000 2.141 146 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 146 L C 2.494 179.425 176.870 0.101 0.000 1.094 146 L CA 1.010 55.885 54.840 0.059 0.000 0.763 146 L CB -0.967 41.109 42.059 0.029 0.000 0.908 146 L HN 0.358 nan 8.230 nan 0.000 0.437 147 Y N 1.038 121.348 120.300 0.017 0.000 2.145 147 Y HA -0.233 4.315 4.550 -0.002 0.000 0.286 147 Y C 2.348 178.293 175.900 0.075 0.000 1.145 147 Y CA 1.401 59.519 58.100 0.029 0.000 1.148 147 Y CB -0.245 38.210 38.460 -0.008 0.000 0.981 147 Y HN -0.023 nan 8.280 nan 0.000 0.507 148 I N -0.066 120.450 120.570 -0.090 0.000 2.163 148 I HA -0.361 3.808 4.170 -0.002 0.000 0.243 148 I C 2.406 178.372 176.117 -0.251 0.000 1.085 148 I CA 1.554 62.733 61.300 -0.202 0.000 1.347 148 I CB -0.501 37.484 38.000 -0.024 0.000 1.044 148 I HN 0.261 nan 8.210 nan 0.000 0.408 149 L N -0.895 120.244 121.223 -0.139 0.000 2.093 149 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 149 L C 2.650 179.507 176.870 -0.022 0.000 1.085 149 L CA 1.392 56.158 54.840 -0.123 0.000 0.755 149 L CB -0.757 41.264 42.059 -0.064 0.000 0.904 149 L HN 0.280 nan 8.230 nan 0.000 0.435 150 Y N 0.503 120.756 120.300 -0.080 0.000 2.114 150 Y HA -0.251 4.298 4.550 -0.002 0.000 0.284 150 Y C 2.476 178.396 175.900 0.034 0.000 1.143 150 Y CA 1.764 59.885 58.100 0.035 0.000 1.135 150 Y CB -0.224 38.188 38.460 -0.079 0.000 0.980 150 Y HN -0.187 nan 8.280 nan 0.000 0.499 151 V N -0.192 119.679 119.914 -0.071 0.000 2.343 151 V HA -0.310 3.809 4.120 -0.002 0.000 0.247 151 V C 2.311 178.276 176.094 -0.215 0.000 1.051 151 V CA 1.667 63.877 62.300 -0.150 0.000 1.036 151 V CB -0.823 30.783 31.823 -0.361 0.000 0.654 151 V HN 0.354 nan 8.190 nan 0.000 0.451 152 L N -1.302 119.717 121.223 -0.341 0.000 2.083 152 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 152 L C 2.038 178.923 176.870 0.026 0.000 1.083 152 L CA 1.939 56.576 54.840 -0.337 0.000 0.752 152 L CB -0.943 40.914 42.059 -0.336 0.000 0.899 152 L HN 0.369 nan 8.230 nan 0.000 0.433 153 F N -2.100 117.770 119.950 -0.133 0.000 2.262 153 F HA -0.094 4.432 4.527 -0.002 0.000 0.292 153 F C 2.074 177.713 175.800 -0.268 0.000 1.081 153 F CA 0.999 58.892 58.000 -0.177 0.000 1.355 153 F CB -0.020 38.849 39.000 -0.219 0.000 1.069 153 F HN -0.041 nan 8.300 nan 0.000 0.506 154 F N -0.326 119.512 119.950 -0.186 0.000 2.274 154 F HA 0.183 4.709 4.527 -0.002 0.000 0.288 154 F C 2.453 178.189 175.800 -0.106 0.000 1.069 154 F CA 1.035 58.889 58.000 -0.244 0.000 1.343 154 F CB -1.119 37.592 39.000 -0.482 0.000 1.089 154 F HN -0.034 nan 8.300 nan 0.000 0.517 155 G N 0.116 109.007 108.800 0.151 0.000 2.616 155 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.215 155 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.215 155 G C 1.456 176.480 174.900 0.206 0.000 1.284 155 G CA 0.584 45.802 45.100 0.197 0.000 0.823 155 G HN 0.093 nan 8.290 nan 0.000 0.569 156 F N 1.725 121.623 119.950 -0.087 0.000 2.045 156 F HA -0.195 4.331 4.527 -0.002 0.000 0.297 156 F C 3.212 178.801 175.800 -0.352 0.000 1.114 156 F CA 1.804 59.648 58.000 -0.259 0.000 1.207 156 F CB -1.340 37.533 39.000 -0.211 0.000 0.964 156 F HN 0.101 nan 8.300 nan 0.000 0.486 157 T N -1.093 113.569 114.554 0.181 0.000 2.680 157 T HA -0.294 4.055 4.350 -0.002 0.000 0.268 157 T C 2.296 176.964 174.700 -0.053 0.000 1.033 157 T CA 1.815 64.029 62.100 0.189 0.000 1.152 157 T CB -0.793 68.034 68.868 -0.068 0.000 0.859 157 T HN 0.266 nan 8.240 nan 0.000 0.452 158 S N 0.245 115.896 115.700 -0.082 0.000 2.356 158 S HA -0.099 4.370 4.470 -0.002 0.000 0.223 158 S C 2.090 176.626 174.600 -0.106 0.000 1.032 158 S CA 1.402 59.553 58.200 -0.082 0.000 1.005 158 S CB -0.219 62.956 63.200 -0.042 0.000 0.867 158 S HN 0.455 nan 8.310 nan 0.000 0.449 159 K N 0.449 120.757 120.400 -0.155 0.000 2.148 159 K HA 0.098 4.417 4.320 -0.002 0.000 0.204 159 K C 1.811 178.270 176.600 -0.234 0.000 1.050 159 K CA 0.890 57.053 56.287 -0.206 0.000 0.942 159 K CB -0.265 32.059 32.500 -0.294 0.000 0.724 159 K HN 0.373 nan 8.250 nan 0.000 0.446 160 A N 0.878 123.519 122.820 -0.299 0.000 2.248 160 A HA -0.088 4.231 4.320 -0.002 0.000 0.210 160 A C 1.053 178.572 177.584 -0.107 0.000 1.174 160 A CA 1.037 52.927 52.037 -0.245 0.000 0.750 160 A CB -0.124 18.725 19.000 -0.252 0.000 0.780 160 A HN 0.186 nan 8.150 nan 0.000 0.478 161 E N -0.270 119.870 120.200 -0.100 0.000 2.479 161 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 161 E C 1.530 178.093 176.600 -0.062 0.000 1.049 161 E CA 0.878 57.239 56.400 -0.066 0.000 0.870 161 E CB 0.035 29.698 29.700 -0.061 0.000 0.944 161 E HN 0.732 nan 8.360 nan 0.000 0.492 162 S N -1.002 114.653 115.700 -0.077 0.000 2.511 162 S HA 0.190 4.659 4.470 -0.002 0.000 0.214 162 S C 1.085 175.651 174.600 -0.056 0.000 0.997 162 S CA -0.268 57.894 58.200 -0.063 0.000 0.908 162 S CB 0.314 63.471 63.200 -0.071 0.000 0.803 162 S HN -0.059 nan 8.310 nan 0.000 0.504 163 M N 2.019 121.581 119.600 -0.064 0.000 2.245 163 M HA 0.485 4.964 4.480 -0.002 0.000 0.292 163 M C 0.376 176.656 176.300 -0.034 0.000 1.176 163 M CA -0.304 54.966 55.300 -0.049 0.000 1.035 163 M CB 0.074 32.639 32.600 -0.060 0.000 1.440 163 M HN 0.044 nan 8.290 nan 0.000 0.494 164 R N 1.710 122.195 120.500 -0.024 0.000 2.490 164 R HA 0.245 4.583 4.340 -0.002 0.000 0.278 164 R C -1.572 174.718 176.300 -0.017 0.000 1.069 164 R CA -1.682 54.406 56.100 -0.019 0.000 1.080 164 R CB -0.164 30.128 30.300 -0.015 0.000 1.030 164 R HN 0.387 nan 8.270 nan 0.000 0.491 165 P HA -0.275 nan 4.420 nan 0.000 0.218 165 P C 0.980 178.272 177.300 -0.015 0.000 1.154 165 P CA 1.489 64.580 63.100 -0.015 0.000 0.872 165 P CB 0.393 32.081 31.700 -0.018 0.000 0.790 166 E N 0.601 120.790 120.200 -0.018 0.000 2.085 166 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 166 E C 1.877 178.465 176.600 -0.020 0.000 0.994 166 E CA 1.521 57.907 56.400 -0.023 0.000 0.801 166 E CB -1.396 28.289 29.700 -0.025 0.000 0.743 166 E HN 0.085 nan 8.360 nan 0.000 0.453 167 V N 0.836 120.741 119.914 -0.014 0.000 2.379 167 V HA -0.101 4.017 4.120 -0.002 0.000 0.245 167 V C 2.475 178.587 176.094 0.031 0.000 1.044 167 V CA 1.661 63.956 62.300 -0.009 0.000 1.036 167 V CB -0.962 30.851 31.823 -0.016 0.000 0.664 167 V HN 0.453 nan 8.190 nan 0.000 0.453 168 A N 0.835 123.673 122.820 0.029 0.000 1.930 168 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 168 A C 2.505 180.137 177.584 0.080 0.000 1.175 168 A CA 2.052 54.136 52.037 0.078 0.000 0.627 168 A CB -0.611 18.407 19.000 0.030 0.000 0.815 168 A HN 0.666 nan 8.150 nan 0.000 0.443 169 S N -1.399 114.311 115.700 0.017 0.000 2.436 169 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 169 S C 1.754 176.329 174.600 -0.041 0.000 1.014 169 S CA 1.603 59.793 58.200 -0.017 0.000 0.950 169 S CB -0.828 62.355 63.200 -0.028 0.000 0.784 169 S HN 0.428 nan 8.310 nan 0.000 0.504 170 T N 1.799 116.334 114.554 -0.032 0.000 2.857 170 T HA 0.092 4.441 4.350 -0.002 0.000 0.266 170 T C 1.231 175.879 174.700 -0.086 0.000 1.048 170 T CA 1.168 63.223 62.100 -0.075 0.000 1.139 170 T CB -0.490 68.326 68.868 -0.088 0.000 0.874 170 T HN 0.495 nan 8.240 nan 0.000 0.455 171 F N 3.358 123.243 119.950 -0.108 0.000 2.146 171 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 171 F C 2.301 178.061 175.800 -0.067 0.000 1.096 171 F CA 1.203 59.156 58.000 -0.079 0.000 1.275 171 F CB -0.281 38.693 39.000 -0.043 0.000 1.008 171 F HN -0.048 nan 8.300 nan 0.000 0.480 172 K N 0.659 120.823 120.400 -0.394 0.000 2.148 172 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 172 K C 1.874 178.261 176.600 -0.354 0.000 1.050 172 K CA 1.875 57.890 56.287 -0.454 0.000 0.942 172 K CB -1.200 31.182 32.500 -0.196 0.000 0.724 172 K HN 0.324 nan 8.250 nan 0.000 0.446 173 V N 2.230 121.994 119.914 -0.250 0.000 2.307 173 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 173 V C 2.649 178.616 176.094 -0.211 0.000 1.045 173 V CA 1.472 63.661 62.300 -0.184 0.000 1.024 173 V CB -0.408 31.329 31.823 -0.143 0.000 0.651 173 V HN 0.212 nan 8.190 nan 0.000 0.449 174 L N -0.275 120.773 121.223 -0.292 0.000 2.093 174 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 174 L C 2.740 179.503 176.870 -0.178 0.000 1.085 174 L CA 1.710 56.376 54.840 -0.289 0.000 0.755 174 L CB -0.663 41.125 42.059 -0.451 0.000 0.904 174 L HN 0.287 nan 8.230 nan 0.000 0.435 175 R N 0.847 121.094 120.500 -0.422 0.000 2.073 175 R HA -0.166 4.172 4.340 -0.002 0.000 0.234 175 R C 1.900 178.070 176.300 -0.216 0.000 1.134 175 R CA 1.998 57.845 56.100 -0.422 0.000 0.952 175 R CB -0.319 29.490 30.300 -0.818 0.000 0.850 175 R HN 0.504 nan 8.270 nan 0.000 0.433 176 N N -0.280 118.308 118.700 -0.187 0.000 2.084 176 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 176 N C 1.867 177.357 175.510 -0.033 0.000 1.030 176 N CA 1.384 54.384 53.050 -0.082 0.000 0.849 176 N CB -0.035 38.410 38.487 -0.070 0.000 1.012 176 N HN 0.005 nan 8.380 nan 0.000 0.423 177 V N 1.334 121.242 119.914 -0.010 0.000 2.392 177 V HA -0.239 3.880 4.120 -0.002 0.000 0.249 177 V C 2.179 178.347 176.094 0.123 0.000 1.059 177 V CA 1.801 64.146 62.300 0.076 0.000 1.051 177 V CB -0.797 31.098 31.823 0.120 0.000 0.658 177 V HN 0.433 nan 8.190 nan 0.000 0.455 178 T N -0.377 114.220 114.554 0.071 0.000 2.777 178 T HA -0.147 4.201 4.350 -0.002 0.000 0.266 178 T C 1.928 176.540 174.700 -0.146 0.000 1.040 178 T CA 1.576 63.633 62.100 -0.072 0.000 1.141 178 T CB -0.208 68.471 68.868 -0.314 0.000 0.868 178 T HN 0.296 nan 8.240 nan 0.000 0.444 179 V N 1.177 121.021 119.914 -0.117 0.000 2.358 179 V HA -0.125 3.994 4.120 -0.002 0.000 0.246 179 V C 2.653 178.767 176.094 0.033 0.000 1.047 179 V CA 1.189 63.446 62.300 -0.072 0.000 1.035 179 V CB -0.588 31.187 31.823 -0.081 0.000 0.658 179 V HN 0.308 nan 8.190 nan 0.000 0.452 180 V N -0.191 119.753 119.914 0.049 0.000 2.270 180 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 180 V C 2.282 178.468 176.094 0.153 0.000 1.043 180 V CA 2.002 64.349 62.300 0.078 0.000 1.014 180 V CB -0.519 31.339 31.823 0.058 0.000 0.645 180 V HN 0.416 nan 8.190 nan 0.000 0.447 181 L N -1.766 119.594 121.223 0.229 0.000 1.994 181 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 181 L C 2.504 179.683 176.870 0.515 0.000 1.071 181 L CA 1.899 56.943 54.840 0.339 0.000 0.745 181 L CB -0.668 41.637 42.059 0.409 0.000 0.892 181 L HN 0.383 nan 8.230 nan 0.000 0.431 182 W N 0.243 121.649 121.300 0.177 0.000 2.374 182 W HA -0.137 4.523 4.660 -0.002 0.000 0.288 182 W C 2.903 179.522 176.519 0.167 0.000 1.218 182 W CA 1.022 58.446 57.345 0.131 0.000 1.245 182 W CB -1.055 28.374 29.460 -0.051 0.000 1.126 182 W HN 0.027 nan 8.180 nan 0.000 0.545 183 S N 0.079 115.978 115.700 0.333 0.000 2.383 183 S HA -0.197 4.271 4.470 -0.002 0.000 0.229 183 S C 2.042 176.770 174.600 0.214 0.000 1.030 183 S CA 1.607 59.933 58.200 0.210 0.000 1.002 183 S CB -0.719 62.558 63.200 0.129 0.000 0.829 183 S HN 0.260 nan 8.310 nan 0.000 0.467 184 A N 0.089 123.037 122.820 0.212 0.000 1.969 184 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 184 A C 1.778 179.448 177.584 0.142 0.000 1.169 184 A CA 1.055 53.166 52.037 0.123 0.000 0.635 184 A CB -0.820 18.190 19.000 0.017 0.000 0.810 184 A HN 0.528 nan 8.150 nan 0.000 0.445 185 Y N 0.735 121.111 120.300 0.126 0.000 2.151 185 Y HA -0.164 4.385 4.550 -0.002 0.000 0.284 185 Y C 0.020 176.116 175.900 0.327 0.000 1.166 185 Y CA 2.244 60.464 58.100 0.199 0.000 1.163 185 Y CB -1.329 37.111 38.460 -0.033 0.000 0.974 185 Y HN 0.367 nan 8.280 nan 0.000 0.511 186 P HA -0.107 nan 4.420 nan 0.000 0.219 186 P C 1.687 179.400 177.300 0.689 0.000 1.150 186 P CA 1.530 64.974 63.100 0.572 0.000 0.814 186 P CB 0.020 31.905 31.700 0.308 0.000 0.787 187 V N 0.312 120.480 119.914 0.423 0.000 2.358 187 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 187 V C 2.856 179.085 176.094 0.225 0.000 1.047 187 V CA 1.510 63.987 62.300 0.295 0.000 1.035 187 V CB -1.136 30.791 31.823 0.174 0.000 0.658 187 V HN -0.068 nan 8.190 nan 0.000 0.452 188 V N -1.171 118.836 119.914 0.156 0.000 2.343 188 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 188 V C 2.007 178.200 176.094 0.165 0.000 1.051 188 V CA 2.408 64.687 62.300 -0.034 0.000 1.036 188 V CB -0.749 30.797 31.823 -0.461 0.000 0.654 188 V HN 0.760 nan 8.190 nan 0.000 0.451 189 W N 0.066 121.522 121.300 0.260 0.000 2.355 189 W HA -0.217 4.442 4.660 -0.002 0.000 0.309 189 W C 2.258 178.899 176.519 0.203 0.000 1.206 189 W CA 1.677 59.257 57.345 0.393 0.000 1.284 189 W CB -0.193 29.639 29.460 0.620 0.000 1.145 189 W HN 0.179 nan 8.180 nan 0.000 0.502 190 L N 1.264 122.836 121.223 0.581 0.000 2.046 190 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 190 L C 2.212 179.181 176.870 0.166 0.000 1.077 190 L CA 2.289 57.282 54.840 0.255 0.000 0.747 190 L CB -0.791 41.218 42.059 -0.084 0.000 0.896 190 L HN 0.305 nan 8.230 nan 0.000 0.432 191 I N -3.951 116.687 120.570 0.113 0.000 3.883 191 I HA 0.372 4.540 4.170 -0.002 0.000 0.326 191 I C 1.122 177.266 176.117 0.046 0.000 1.283 191 I CA 0.159 61.496 61.300 0.062 0.000 1.161 191 I CB -0.654 37.362 38.000 0.028 0.000 1.012 191 I HN 0.104 nan 8.210 nan 0.000 0.421 192 G N 0.524 109.347 108.800 0.038 0.000 2.606 192 G HA2 0.236 4.195 3.960 -0.002 0.000 0.262 192 G HA3 0.236 4.195 3.960 -0.002 0.000 0.262 192 G C 0.499 175.400 174.900 0.001 0.000 1.394 192 G CA 0.050 45.152 45.100 0.004 0.000 1.044 192 G HN 0.091 nan 8.290 nan 0.000 0.553 193 S N -0.279 115.424 115.700 0.005 0.000 2.387 193 S HA -0.132 4.336 4.470 -0.002 0.000 0.230 193 S C 2.174 176.753 174.600 -0.036 0.000 1.035 193 S CA 2.012 60.219 58.200 0.012 0.000 1.014 193 S CB -0.182 63.047 63.200 0.050 0.000 0.836 193 S HN 0.577 nan 8.310 nan 0.000 0.466 194 E N 0.233 120.250 120.200 -0.305 0.000 2.299 194 E HA 0.183 4.532 4.350 -0.002 0.000 0.193 194 E C 1.428 177.533 176.600 -0.826 0.000 0.998 194 E CA 0.632 56.606 56.400 -0.709 0.000 0.851 194 E CB -0.263 28.426 29.700 -1.686 0.000 0.795 194 E HN 0.468 nan 8.360 nan 0.000 0.492 195 G N -0.195 108.348 108.800 -0.429 0.000 3.434 195 G HA2 0.372 4.330 3.960 -0.002 0.000 0.197 195 G HA3 0.372 4.330 3.960 -0.002 0.000 0.197 195 G C 1.059 176.179 174.900 0.367 0.000 1.559 195 G CA 0.000 45.090 45.100 -0.017 0.000 0.852 195 G HN 0.165 nan 8.290 nan 0.000 0.682 196 A N -0.760 122.288 122.820 0.380 0.000 2.186 196 A HA 0.328 4.647 4.320 -0.002 0.000 0.219 196 A C 2.103 179.835 177.584 0.247 0.000 1.159 196 A CA 1.893 54.116 52.037 0.310 0.000 0.680 196 A CB -1.059 18.021 19.000 0.133 0.000 0.787 196 A HN 2.290 nan 8.150 nan 0.000 0.467 197 G N -1.176 107.734 108.800 0.182 0.000 2.225 197 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.267 197 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.267 197 G C 0.672 175.618 174.900 0.076 0.000 1.024 197 G CA 0.678 45.849 45.100 0.118 0.000 0.784 197 G HN 0.513 nan 8.290 nan 0.000 0.507 198 I N -0.790 119.818 120.570 0.064 0.000 2.235 198 I HA 0.014 4.183 4.170 -0.002 0.000 0.241 198 I C 1.407 177.535 176.117 0.018 0.000 1.085 198 I CA 0.723 62.045 61.300 0.037 0.000 1.378 198 I CB -0.128 37.888 38.000 0.027 0.000 1.076 198 I HN 0.076 nan 8.210 nan 0.000 0.415 199 V N 3.882 123.801 119.914 0.008 0.000 2.461 199 V HA 0.188 4.307 4.120 -0.002 0.000 0.275 199 V C -1.934 174.160 176.094 0.001 0.000 1.047 199 V CA -1.534 60.760 62.300 -0.010 0.000 0.955 199 V CB 0.538 32.336 31.823 -0.042 0.000 0.988 199 V HN 0.111 nan 8.190 nan 0.000 0.471 200 P HA 0.052 nan 4.420 nan 0.000 0.272 200 P C 0.825 178.148 177.300 0.040 0.000 1.230 200 P CA -0.390 62.725 63.100 0.026 0.000 0.788 200 P CB 1.173 32.892 31.700 0.030 0.000 0.949 201 L N 2.562 123.826 121.223 0.068 0.000 2.043 201 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 201 L C 2.296 179.254 176.870 0.145 0.000 1.075 201 L CA 2.290 57.202 54.840 0.120 0.000 0.752 201 L CB -1.426 40.719 42.059 0.144 0.000 0.891 201 L HN 0.502 nan 8.230 nan 0.000 0.432 202 N N 0.029 118.816 118.700 0.145 0.000 2.084 202 N HA -0.256 4.483 4.740 -0.002 0.000 0.190 202 N C 1.973 177.564 175.510 0.135 0.000 1.030 202 N CA 2.463 55.640 53.050 0.213 0.000 0.849 202 N CB -0.849 37.761 38.487 0.204 0.000 1.012 202 N HN 0.516 nan 8.380 nan 0.000 0.423 203 I N 1.391 121.982 120.570 0.034 0.000 2.252 203 I HA -0.191 3.978 4.170 -0.002 0.000 0.245 203 I C 2.791 178.816 176.117 -0.153 0.000 1.102 203 I CA 1.243 62.484 61.300 -0.098 0.000 1.385 203 I CB -0.358 37.598 38.000 -0.073 0.000 1.064 203 I HN 0.301 nan 8.210 nan 0.000 0.414 204 E N 0.755 120.907 120.200 -0.080 0.000 2.118 204 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 204 E C 1.972 178.527 176.600 -0.075 0.000 0.992 204 E CA 1.844 58.167 56.400 -0.127 0.000 0.804 204 E CB 0.061 29.742 29.700 -0.033 0.000 0.741 204 E HN 0.380 nan 8.360 nan 0.000 0.458 205 T N 1.501 116.092 114.554 0.061 0.000 2.821 205 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 205 T C 1.741 176.468 174.700 0.046 0.000 1.046 205 T CA 1.061 63.258 62.100 0.162 0.000 1.139 205 T CB -0.262 68.733 68.868 0.212 0.000 0.871 205 T HN 0.210 nan 8.240 nan 0.000 0.454 206 L N 1.248 122.293 121.223 -0.296 0.000 2.042 206 L HA 0.000 4.339 4.340 -0.002 0.000 0.210 206 L C 2.034 178.683 176.870 -0.368 0.000 1.076 206 L CA 1.707 56.124 54.840 -0.704 0.000 0.749 206 L CB -0.927 40.365 42.059 -1.278 0.000 0.893 206 L HN 0.235 nan 8.230 nan 0.000 0.432 207 L N -1.724 119.320 121.223 -0.298 0.000 2.027 207 L HA -0.170 4.168 4.340 -0.002 0.000 0.206 207 L C 2.505 179.288 176.870 -0.144 0.000 1.074 207 L CA 1.128 55.809 54.840 -0.265 0.000 0.745 207 L CB -0.765 41.079 42.059 -0.359 0.000 0.898 207 L HN 0.193 nan 8.230 nan 0.000 0.433 208 F N -0.205 119.706 119.950 -0.064 0.000 2.171 208 F HA -0.262 4.264 4.527 -0.002 0.000 0.300 208 F C 2.598 178.475 175.800 0.128 0.000 1.090 208 F CA 1.380 59.398 58.000 0.028 0.000 1.293 208 F CB -0.606 38.489 39.000 0.159 0.000 1.013 208 F HN 0.079 nan 8.300 nan 0.000 0.486 209 M N -0.443 119.348 119.600 0.318 0.000 2.117 209 M HA -0.160 4.319 4.480 -0.002 0.000 0.262 209 M C 1.927 178.302 176.300 0.126 0.000 1.065 209 M CA 1.682 57.137 55.300 0.259 0.000 1.114 209 M CB -0.415 32.309 32.600 0.205 0.000 1.361 209 M HN 0.001 nan 8.290 nan 0.000 0.408 210 V N 1.285 121.225 119.914 0.042 0.000 2.427 210 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 210 V C 2.480 178.607 176.094 0.054 0.000 1.051 210 V CA 1.494 63.801 62.300 0.012 0.000 1.048 210 V CB -0.698 31.087 31.823 -0.063 0.000 0.666 210 V HN 0.515 nan 8.190 nan 0.000 0.456 211 L N -0.419 120.832 121.223 0.046 0.000 2.056 211 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 211 L C 2.382 179.400 176.870 0.247 0.000 1.078 211 L CA 1.438 56.316 54.840 0.062 0.000 0.749 211 L CB -0.695 41.195 42.059 -0.282 0.000 0.901 211 L HN 0.305 nan 8.230 nan 0.000 0.433 212 D N -0.230 120.364 120.400 0.322 0.000 2.097 212 D HA -0.148 4.491 4.640 -0.002 0.000 0.195 212 D C 2.342 178.784 176.300 0.236 0.000 0.989 212 D CA 1.152 55.373 54.000 0.368 0.000 0.827 212 D CB -0.239 40.843 40.800 0.469 0.000 0.966 212 D HN 0.060 nan 8.370 nan 0.000 0.456 213 V N 0.752 120.761 119.914 0.158 0.000 2.295 213 V HA -0.210 3.909 4.120 -0.002 0.000 0.246 213 V C 2.525 178.710 176.094 0.153 0.000 1.049 213 V CA 1.668 64.034 62.300 0.110 0.000 1.024 213 V CB -0.565 31.287 31.823 0.048 0.000 0.648 213 V HN 0.131 nan 8.190 nan 0.000 0.447 214 S N 0.321 116.114 115.700 0.154 0.000 2.370 214 S HA -0.184 4.285 4.470 -0.002 0.000 0.226 214 S C 2.124 176.867 174.600 0.239 0.000 1.033 214 S CA 1.522 59.826 58.200 0.173 0.000 1.011 214 S CB -0.492 62.795 63.200 0.145 0.000 0.852 214 S HN 0.657 nan 8.310 nan 0.000 0.457 215 A N 0.706 123.680 122.820 0.255 0.000 2.119 215 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 215 A C 1.961 179.677 177.584 0.219 0.000 1.153 215 A CA 1.073 53.277 52.037 0.277 0.000 0.692 215 A CB -0.093 19.070 19.000 0.271 0.000 0.799 215 A HN 0.441 nan 8.150 nan 0.000 0.458 216 K N -1.411 119.131 120.400 0.236 0.000 2.266 216 K HA 0.167 4.486 4.320 -0.002 0.000 0.209 216 K C 1.653 178.488 176.600 0.392 0.000 1.065 216 K CA 0.867 57.306 56.287 0.253 0.000 0.946 216 K CB 0.028 32.660 32.500 0.220 0.000 1.069 216 K HN 0.158 nan 8.250 nan 0.000 0.472 217 V N 1.072 121.181 119.914 0.325 0.000 2.535 217 V HA -0.049 4.070 4.120 -0.002 0.000 0.246 217 V C 2.217 178.541 176.094 0.383 0.000 1.045 217 V CA 1.981 64.499 62.300 0.365 0.000 1.058 217 V CB -0.570 31.339 31.823 0.143 0.000 0.689 217 V HN 0.493 nan 8.190 nan 0.000 0.461 218 G N -0.286 108.688 108.800 0.290 0.000 2.433 218 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.216 218 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.216 218 G C 1.568 176.635 174.900 0.279 0.000 1.186 218 G CA 1.058 46.304 45.100 0.243 0.000 0.779 218 G HN 0.451 nan 8.290 nan 0.000 0.543 219 F N 2.384 122.428 119.950 0.156 0.000 2.095 219 F HA 0.006 4.532 4.527 -0.002 0.000 0.298 219 F C 2.617 178.463 175.800 0.077 0.000 1.104 219 F CA 1.825 59.894 58.000 0.116 0.000 1.232 219 F CB -0.517 38.571 39.000 0.147 0.000 0.987 219 F HN 0.125 nan 8.300 nan 0.000 0.475 220 G N 0.813 109.887 108.800 0.455 0.000 2.446 220 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.217 220 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.217 220 G C 1.786 176.608 174.900 -0.131 0.000 1.168 220 G CA 1.181 46.318 45.100 0.062 0.000 0.771 220 G HN 0.441 nan 8.290 nan 0.000 0.551 221 L N 0.054 121.423 121.223 0.243 0.000 2.042 221 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 221 L C 2.902 179.795 176.870 0.038 0.000 1.076 221 L CA 0.899 55.873 54.840 0.225 0.000 0.749 221 L CB -0.430 41.795 42.059 0.276 0.000 0.893 221 L HN 0.222 nan 8.230 nan 0.000 0.432 222 I N -0.568 119.988 120.570 -0.023 0.000 2.179 222 I HA -0.304 3.865 4.170 -0.002 0.000 0.242 222 I C 2.510 178.507 176.117 -0.200 0.000 1.088 222 I CA 1.121 62.357 61.300 -0.106 0.000 1.357 222 I CB -0.220 37.688 38.000 -0.153 0.000 1.051 222 I HN 0.223 nan 8.210 nan 0.000 0.409 223 L N 0.797 121.834 121.223 -0.311 0.000 2.027 223 L HA -0.142 4.197 4.340 -0.002 0.000 0.206 223 L C 2.203 178.862 176.870 -0.353 0.000 1.074 223 L CA 1.866 56.480 54.840 -0.377 0.000 0.745 223 L CB -0.433 41.361 42.059 -0.441 0.000 0.898 223 L HN 0.120 nan 8.230 nan 0.000 0.433 224 L N -0.213 120.778 121.223 -0.386 0.000 2.291 224 L HA -0.063 4.276 4.340 -0.002 0.000 0.214 224 L C 2.409 179.187 176.870 -0.153 0.000 1.120 224 L CA 0.990 55.554 54.840 -0.460 0.000 0.799 224 L CB -0.515 41.122 42.059 -0.704 0.000 0.925 224 L HN 0.402 nan 8.230 nan 0.000 0.446 225 R N 0.095 120.559 120.500 -0.060 0.000 2.310 225 R HA 0.082 4.421 4.340 -0.002 0.000 0.202 225 R C 0.818 177.131 176.300 0.021 0.000 0.933 225 R CA 0.159 56.283 56.100 0.040 0.000 1.054 225 R CB -0.159 30.184 30.300 0.072 0.000 0.985 225 R HN 0.244 nan 8.270 nan 0.000 0.489 226 S N 0.557 116.239 115.700 -0.031 0.000 2.654 226 S HA 0.262 4.731 4.470 -0.002 0.000 0.283 226 S C 0.837 175.479 174.600 0.071 0.000 1.180 226 S CA -1.095 57.090 58.200 -0.025 0.000 1.021 226 S CB 1.661 64.800 63.200 -0.101 0.000 1.018 226 S HN 0.437 nan 8.310 nan 0.000 0.532 227 R N 0.869 121.401 120.500 0.054 0.000 2.276 227 R HA 0.221 4.560 4.340 -0.002 0.000 0.196 227 R C 1.877 178.291 176.300 0.191 0.000 0.961 227 R CA 0.714 56.877 56.100 0.104 0.000 1.024 227 R CB -0.830 29.430 30.300 -0.067 0.000 0.940 227 R HN 0.686 nan 8.270 nan 0.000 0.480 228 A N 2.924 125.765 122.820 0.037 0.000 2.125 228 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 228 A C 2.222 179.734 177.584 -0.120 0.000 1.156 228 A CA 1.042 53.056 52.037 -0.038 0.000 0.671 228 A CB -0.601 18.333 19.000 -0.111 0.000 0.794 228 A HN 0.522 nan 8.150 nan 0.000 0.459 229 I N -4.760 115.698 120.570 -0.188 0.000 2.928 229 I HA 0.116 4.284 4.170 -0.002 0.000 0.266 229 I C 0.037 176.071 176.117 -0.137 0.000 1.234 229 I CA -0.081 60.951 61.300 -0.447 0.000 1.483 229 I CB -0.326 37.354 38.000 -0.532 0.000 1.097 229 I HN 0.039 nan 8.210 nan 0.000 0.455 230 F N 2.985 122.938 119.950 0.006 0.000 2.443 230 F HA 0.511 5.037 4.527 -0.002 0.000 0.353 230 F C 1.633 177.476 175.800 0.072 0.000 1.101 230 F CA -0.091 57.945 58.000 0.060 0.000 1.226 230 F CB 0.331 39.349 39.000 0.030 0.000 1.140 230 F HN -0.042 nan 8.300 nan 0.000 0.557 231 G N 0.000 108.910 108.800 0.183 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 45.178 45.100 0.131 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925