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_A 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 0.000 174.675 174.700 -0.041 0.000 1.109 5 T CA 0.000 62.062 62.100 -0.062 0.000 1.349 5 T CB 0.000 68.828 68.868 -0.066 0.000 0.612 6 G N 3.604 112.357 108.800 -0.080 0.000 2.305 6 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.287 6 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.287 6 G C -0.091 174.901 174.900 0.153 0.000 1.036 6 G CA 0.809 45.890 45.100 -0.032 0.000 0.887 6 G HN 0.685 nan 8.290 nan 0.000 0.505 7 R N -0.376 120.231 120.500 0.179 0.000 2.640 7 R HA 0.200 4.539 4.340 -0.001 0.000 0.270 7 R C -1.030 175.448 176.300 0.297 0.000 1.024 7 R CA -0.856 55.371 56.100 0.212 0.000 1.085 7 R CB 0.386 30.798 30.300 0.188 0.000 0.963 7 R HN 0.091 nan 8.270 nan 0.000 0.426 8 P HA -0.246 nan 4.420 nan 0.000 0.217 8 P C 0.829 178.145 177.300 0.025 0.000 1.148 8 P CA 1.304 64.460 63.100 0.094 0.000 0.828 8 P CB 0.113 31.868 31.700 0.092 0.000 0.783 9 E N -0.220 120.065 120.200 0.142 0.000 2.481 9 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 9 E C 1.791 178.437 176.600 0.076 0.000 1.047 9 E CA 0.391 56.903 56.400 0.186 0.000 0.867 9 E CB -1.262 28.602 29.700 0.272 0.000 0.858 9 E HN 0.540 nan 8.360 nan 0.000 0.513 10 W N 1.191 122.497 121.300 0.009 0.000 2.350 10 W HA -0.187 4.472 4.660 -0.001 0.000 0.289 10 W C 1.457 177.917 176.519 -0.098 0.000 1.215 10 W CA 0.409 57.737 57.345 -0.029 0.000 1.236 10 W CB -0.705 28.736 29.460 -0.032 0.000 1.130 10 W HN 0.030 nan 8.180 nan 0.000 0.541 11 I N 0.803 120.620 120.570 -1.255 0.000 2.286 11 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 11 I C 2.168 177.844 176.117 -0.736 0.000 1.115 11 I CA 1.432 61.875 61.300 -1.429 0.000 1.392 11 I CB -0.787 36.183 38.000 -1.717 0.000 1.065 11 I HN 0.007 nan 8.210 nan 0.000 0.418 12 W N -0.953 120.229 121.300 -0.196 0.000 2.402 12 W HA -0.139 4.520 4.660 -0.002 0.000 0.286 12 W C 2.139 178.693 176.519 0.058 0.000 1.221 12 W CA -0.221 57.092 57.345 -0.053 0.000 1.257 12 W CB -0.317 29.132 29.460 -0.019 0.000 1.120 12 W HN 0.086 nan 8.180 nan 0.000 0.551 13 L N 0.368 121.742 121.223 0.253 0.000 2.109 13 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 13 L C 2.475 179.505 176.870 0.267 0.000 1.086 13 L CA 1.927 56.950 54.840 0.304 0.000 0.760 13 L CB -1.633 40.526 42.059 0.167 0.000 0.910 13 L HN -0.004 nan 8.230 nan 0.000 0.437 14 A N -1.308 121.633 122.820 0.200 0.000 1.929 14 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 14 A C 2.314 179.963 177.584 0.108 0.000 1.176 14 A CA 1.162 53.311 52.037 0.186 0.000 0.628 14 A CB -0.563 18.603 19.000 0.277 0.000 0.816 14 A HN 0.351 nan 8.150 nan 0.000 0.444 15 L N -0.827 120.438 121.223 0.070 0.000 2.156 15 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 15 L C 2.507 179.385 176.870 0.013 0.000 1.095 15 L CA 1.259 56.134 54.840 0.059 0.000 0.770 15 L CB -0.559 41.567 42.059 0.112 0.000 0.914 15 L HN 0.483 nan 8.230 nan 0.000 0.439 16 G N -1.279 107.489 108.800 -0.053 0.000 2.403 16 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 16 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 16 G C 1.458 176.121 174.900 -0.396 0.000 1.154 16 G CA 1.032 45.850 45.100 -0.470 0.000 0.784 16 G HN 0.285 nan 8.290 nan 0.000 0.538 17 T N 1.762 116.258 114.554 -0.096 0.000 2.708 17 T HA -0.024 4.325 4.350 -0.001 0.000 0.266 17 T C 2.839 177.681 174.700 0.236 0.000 1.037 17 T CA 1.623 63.773 62.100 0.084 0.000 1.146 17 T CB -0.420 68.477 68.868 0.048 0.000 0.865 17 T HN 0.354 nan 8.240 nan 0.000 0.435 18 A N 1.171 124.075 122.820 0.139 0.000 1.883 18 A HA -0.009 4.311 4.320 -0.001 0.000 0.217 18 A C 2.318 179.940 177.584 0.065 0.000 1.186 18 A CA 1.308 53.417 52.037 0.121 0.000 0.624 18 A CB -0.857 18.189 19.000 0.076 0.000 0.822 18 A HN 0.484 nan 8.150 nan 0.000 0.444 19 L N -1.171 120.063 121.223 0.018 0.000 2.109 19 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 19 L C 2.771 179.631 176.870 -0.016 0.000 1.086 19 L CA 0.799 55.632 54.840 -0.013 0.000 0.760 19 L CB -0.475 41.569 42.059 -0.025 0.000 0.910 19 L HN 0.326 nan 8.230 nan 0.000 0.437 20 M N -0.300 119.310 119.600 0.017 0.000 2.132 20 M HA -0.060 4.419 4.480 -0.001 0.000 0.263 20 M C 2.394 178.717 176.300 0.038 0.000 1.065 20 M CA 1.763 57.103 55.300 0.067 0.000 1.122 20 M CB -1.730 30.961 32.600 0.153 0.000 1.365 20 M HN 0.275 nan 8.290 nan 0.000 0.411 21 G N 0.521 109.359 108.800 0.063 0.000 2.453 21 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.215 21 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.215 21 G C 1.700 176.460 174.900 -0.232 0.000 1.201 21 G CA 0.510 45.407 45.100 -0.339 0.000 0.784 21 G HN 0.378 nan 8.290 nan 0.000 0.545 22 L N 0.855 122.004 121.223 -0.124 0.000 2.012 22 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 22 L C 3.228 180.006 176.870 -0.154 0.000 1.073 22 L CA 1.259 56.032 54.840 -0.111 0.000 0.748 22 L CB -0.898 41.114 42.059 -0.078 0.000 0.891 22 L HN 0.346 nan 8.230 nan 0.000 0.431 23 G N -1.236 107.440 108.800 -0.208 0.000 2.446 23 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 23 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 23 G C 1.805 176.320 174.900 -0.643 0.000 1.168 23 G CA 1.087 45.923 45.100 -0.440 0.000 0.771 23 G HN 0.344 nan 8.290 nan 0.000 0.551 24 S N -0.288 115.230 115.700 -0.303 0.000 2.359 24 S HA -0.015 4.454 4.470 -0.001 0.000 0.224 24 S C 2.359 176.923 174.600 -0.061 0.000 1.035 24 S CA 0.927 59.053 58.200 -0.123 0.000 1.018 24 S CB -0.318 62.845 63.200 -0.062 0.000 0.876 24 S HN 0.278 nan 8.310 nan 0.000 0.448 25 L N -0.042 121.126 121.223 -0.093 0.000 1.989 25 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 25 L C 2.384 179.286 176.870 0.053 0.000 1.071 25 L CA 2.247 57.069 54.840 -0.029 0.000 0.749 25 L CB -0.878 41.151 42.059 -0.049 0.000 0.890 25 L HN 0.505 nan 8.230 nan 0.000 0.431 26 Y N -0.102 120.144 120.300 -0.090 0.000 2.224 26 Y HA -0.277 4.272 4.550 -0.002 0.000 0.289 26 Y C 2.323 178.345 175.900 0.204 0.000 1.146 26 Y CA 1.325 59.426 58.100 0.001 0.000 1.182 26 Y CB -0.288 38.131 38.460 -0.068 0.000 0.983 26 Y HN 0.026 nan 8.280 nan 0.000 0.524 27 F N -0.500 119.486 119.950 0.060 0.000 2.146 27 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 27 F C 2.505 178.343 175.800 0.063 0.000 1.096 27 F CA 0.760 58.803 58.000 0.073 0.000 1.275 27 F CB -1.333 37.762 39.000 0.158 0.000 1.008 27 F HN 0.128 nan 8.300 nan 0.000 0.480 28 L N -0.157 121.201 121.223 0.225 0.000 1.994 28 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 28 L C 2.349 179.224 176.870 0.008 0.000 1.071 28 L CA 1.501 56.404 54.840 0.104 0.000 0.745 28 L CB -0.677 41.421 42.059 0.064 0.000 0.892 28 L HN -0.027 nan 8.230 nan 0.000 0.431 29 V N 0.547 120.456 119.914 -0.009 0.000 2.282 29 V HA -0.353 3.767 4.120 -0.001 0.000 0.249 29 V C 2.658 178.674 176.094 -0.129 0.000 1.057 29 V CA 2.374 64.645 62.300 -0.049 0.000 1.032 29 V CB -0.660 31.156 31.823 -0.011 0.000 0.645 29 V HN 0.492 nan 8.190 nan 0.000 0.447 30 K N -0.074 120.205 120.400 -0.202 0.000 2.148 30 K HA -0.093 4.226 4.320 -0.001 0.000 0.204 30 K C 2.111 178.334 176.600 -0.629 0.000 1.050 30 K CA 1.342 57.448 56.287 -0.301 0.000 0.942 30 K CB -0.443 31.906 32.500 -0.252 0.000 0.724 30 K HN 0.504 nan 8.250 nan 0.000 0.446 31 G N 0.667 109.114 108.800 -0.587 0.000 2.408 31 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 31 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 31 G C 1.268 175.922 174.900 -0.409 0.000 1.150 31 G CA 0.411 45.035 45.100 -0.793 0.000 0.776 31 G HN 0.235 nan 8.290 nan 0.000 0.542 32 M N 1.167 120.631 119.600 -0.226 0.000 2.618 32 M HA 0.206 4.686 4.480 -0.001 0.000 0.240 32 M C 2.224 178.448 176.300 -0.127 0.000 1.123 32 M CA 0.526 55.744 55.300 -0.136 0.000 1.060 32 M CB 0.611 33.166 32.600 -0.075 0.000 1.535 32 M HN 0.254 nan 8.290 nan 0.000 0.507 33 G N -0.818 107.878 108.800 -0.172 0.000 2.673 33 G HA2 0.133 4.092 3.960 -0.001 0.000 0.208 33 G HA3 0.133 4.092 3.960 -0.001 0.000 0.208 33 G C 0.432 175.264 174.900 -0.113 0.000 1.128 33 G CA -0.202 44.828 45.100 -0.117 0.000 0.805 33 G HN 0.171 nan 8.290 nan 0.000 0.526 34 V N 1.916 121.715 119.914 -0.193 0.000 2.843 34 V HA 0.233 4.352 4.120 -0.001 0.000 0.305 34 V C 1.498 177.546 176.094 -0.076 0.000 1.065 34 V CA 1.049 63.270 62.300 -0.131 0.000 1.116 34 V CB 1.629 33.302 31.823 -0.249 0.000 0.968 34 V HN 0.441 nan 8.190 nan 0.000 0.487 35 S N 0.853 116.546 115.700 -0.012 0.000 2.524 35 S HA 0.083 4.552 4.470 -0.001 0.000 0.222 35 S C 0.472 175.078 174.600 0.010 0.000 1.040 35 S CA -0.145 58.054 58.200 -0.001 0.000 0.915 35 S CB -0.069 63.142 63.200 0.018 0.000 0.831 35 S HN 0.783 nan 8.310 nan 0.000 0.492 36 D N 3.790 124.207 120.400 0.028 0.000 2.487 36 D HA 0.222 4.861 4.640 -0.001 0.000 0.243 36 D C -1.618 174.671 176.300 -0.019 0.000 1.154 36 D CA -1.466 52.549 54.000 0.025 0.000 0.876 36 D CB 1.076 41.893 40.800 0.029 0.000 1.161 36 D HN -0.003 nan 8.370 nan 0.000 0.478 37 P HA -0.108 nan 4.420 nan 0.000 0.214 37 P C 0.648 177.938 177.300 -0.016 0.000 1.163 37 P CA 1.051 64.145 63.100 -0.009 0.000 0.883 37 P CB 0.198 31.897 31.700 -0.002 0.000 0.788 38 D N -1.108 119.289 120.400 -0.005 0.000 2.123 38 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 38 D C 2.010 178.356 176.300 0.077 0.000 0.992 38 D CA 1.469 55.479 54.000 0.016 0.000 0.833 38 D CB -0.633 40.214 40.800 0.078 0.000 0.954 38 D HN -0.020 nan 8.370 nan 0.000 0.455 39 A N 0.480 123.279 122.820 -0.035 0.000 1.972 39 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 39 A C 2.011 179.697 177.584 0.169 0.000 1.169 39 A CA 1.226 53.226 52.037 -0.062 0.000 0.635 39 A CB -0.285 18.413 19.000 -0.502 0.000 0.810 39 A HN 0.005 nan 8.150 nan 0.000 0.446 40 K N 0.175 120.616 120.400 0.069 0.000 2.032 40 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 40 K C 1.952 178.595 176.600 0.073 0.000 1.048 40 K CA 1.669 58.001 56.287 0.074 0.000 0.927 40 K CB -0.527 31.976 32.500 0.005 0.000 0.712 40 K HN 0.619 nan 8.250 nan 0.000 0.441 41 K N -0.087 120.300 120.400 -0.021 0.000 2.000 41 K HA -0.194 4.125 4.320 -0.001 0.000 0.218 41 K C 2.217 178.739 176.600 -0.129 0.000 1.053 41 K CA 2.026 58.225 56.287 -0.147 0.000 0.946 41 K CB -0.285 32.003 32.500 -0.354 0.000 0.723 41 K HN -0.035 nan 8.250 nan 0.000 0.446 42 F N -0.319 119.615 119.950 -0.026 0.000 2.126 42 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 42 F C 2.282 178.020 175.800 -0.103 0.000 1.096 42 F CA 1.308 59.261 58.000 -0.078 0.000 1.255 42 F CB -0.778 38.122 39.000 -0.166 0.000 0.997 42 F HN 0.135 nan 8.300 nan 0.000 0.479 43 Y N -0.137 120.219 120.300 0.092 0.000 2.181 43 Y HA -0.214 4.335 4.550 -0.002 0.000 0.288 43 Y C 2.487 178.407 175.900 0.033 0.000 1.146 43 Y CA 1.243 59.350 58.100 0.011 0.000 1.164 43 Y CB -0.938 37.510 38.460 -0.021 0.000 0.982 43 Y HN 0.024 nan 8.280 nan 0.000 0.515 44 A N -0.336 122.595 122.820 0.184 0.000 1.930 44 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 44 A C 2.214 179.863 177.584 0.109 0.000 1.175 44 A CA 1.500 53.611 52.037 0.123 0.000 0.627 44 A CB -0.895 18.148 19.000 0.072 0.000 0.815 44 A HN 0.468 nan 8.150 nan 0.000 0.443 45 I N -0.512 120.113 120.570 0.092 0.000 2.202 45 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 45 I C 2.388 178.586 176.117 0.136 0.000 1.091 45 I CA 1.716 63.076 61.300 0.100 0.000 1.368 45 I CB -0.512 37.540 38.000 0.087 0.000 1.058 45 I HN 0.214 nan 8.210 nan 0.000 0.410 46 T N -0.321 114.307 114.554 0.123 0.000 2.962 46 T HA -0.109 4.240 4.350 -0.001 0.000 0.270 46 T C 1.783 176.628 174.700 0.242 0.000 1.088 46 T CA 1.593 63.758 62.100 0.108 0.000 1.127 46 T CB -0.220 68.572 68.868 -0.127 0.000 0.883 46 T HN 0.366 nan 8.240 nan 0.000 0.493 47 T N 1.907 116.622 114.554 0.267 0.000 2.939 47 T HA 0.123 4.472 4.350 -0.001 0.000 0.254 47 T C 1.818 176.676 174.700 0.262 0.000 1.041 47 T CA 0.160 62.489 62.100 0.382 0.000 1.142 47 T CB -0.291 68.760 68.868 0.306 0.000 0.874 47 T HN 0.112 nan 8.240 nan 0.000 0.452 48 L N 2.003 123.341 121.223 0.190 0.000 2.042 48 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 48 L C 2.360 179.331 176.870 0.168 0.000 1.076 48 L CA 1.524 56.453 54.840 0.148 0.000 0.749 48 L CB -1.033 41.095 42.059 0.115 0.000 0.893 48 L HN 0.063 nan 8.230 nan 0.000 0.432 49 V N 1.354 121.383 119.914 0.192 0.000 2.231 49 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 49 V C -0.242 175.982 176.094 0.217 0.000 1.054 49 V CA 2.638 65.057 62.300 0.197 0.000 1.015 49 V CB -2.016 29.919 31.823 0.187 0.000 0.638 49 V HN 0.441 nan 8.190 nan 0.000 0.444 50 P HA -0.014 nan 4.420 nan 0.000 0.229 50 P C 1.347 178.773 177.300 0.209 0.000 1.160 50 P CA 1.631 64.861 63.100 0.217 0.000 0.777 50 P CB 0.106 31.921 31.700 0.191 0.000 0.814 51 A N 0.421 123.354 122.820 0.188 0.000 1.897 51 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 51 A C 2.265 179.988 177.584 0.231 0.000 1.181 51 A CA 1.070 53.212 52.037 0.175 0.000 0.620 51 A CB -1.418 17.653 19.000 0.120 0.000 0.821 51 A HN 0.094 nan 8.150 nan 0.000 0.443 52 I N -0.078 120.604 120.570 0.186 0.000 2.179 52 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 52 I C 2.978 179.210 176.117 0.192 0.000 1.088 52 I CA 1.088 62.485 61.300 0.161 0.000 1.357 52 I CB -0.354 37.738 38.000 0.154 0.000 1.051 52 I HN 0.332 nan 8.210 nan 0.000 0.409 53 A N 0.753 123.714 122.820 0.234 0.000 1.908 53 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 53 A C 2.270 180.056 177.584 0.337 0.000 1.181 53 A CA 1.738 53.946 52.037 0.286 0.000 0.627 53 A CB -1.088 18.095 19.000 0.305 0.000 0.818 53 A HN 0.485 nan 8.150 nan 0.000 0.445 54 F N 1.990 122.033 119.950 0.154 0.000 2.069 54 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 54 F C 2.752 178.624 175.800 0.120 0.000 1.113 54 F CA 2.762 60.837 58.000 0.125 0.000 1.214 54 F CB -0.863 38.178 39.000 0.068 0.000 0.978 54 F HN 0.339 nan 8.300 nan 0.000 0.474 55 T N -1.299 113.294 114.554 0.065 0.000 2.759 55 T HA -0.227 4.122 4.350 -0.001 0.000 0.269 55 T C 1.885 176.498 174.700 -0.145 0.000 1.042 55 T CA 1.641 63.683 62.100 -0.097 0.000 1.140 55 T CB -0.425 68.482 68.868 0.064 0.000 0.864 55 T HN 0.274 nan 8.240 nan 0.000 0.455 56 M N -0.385 119.172 119.600 -0.073 0.000 2.236 56 M HA 0.167 4.646 4.480 -0.001 0.000 0.266 56 M C 2.121 178.280 176.300 -0.235 0.000 1.070 56 M CA 1.043 56.250 55.300 -0.154 0.000 1.137 56 M CB -1.215 31.288 32.600 -0.163 0.000 1.378 56 M HN 0.309 nan 8.290 nan 0.000 0.426 57 Y N 0.612 120.794 120.300 -0.196 0.000 2.181 57 Y HA -0.159 4.391 4.550 -0.001 0.000 0.288 57 Y C 2.466 178.241 175.900 -0.210 0.000 1.146 57 Y CA 1.322 59.312 58.100 -0.184 0.000 1.164 57 Y CB -0.342 38.048 38.460 -0.117 0.000 0.982 57 Y HN 0.093 nan 8.280 nan 0.000 0.515 58 L N -1.046 120.063 121.223 -0.191 0.000 1.989 58 L HA -0.328 4.012 4.340 -0.001 0.000 0.211 58 L C 2.430 179.223 176.870 -0.127 0.000 1.071 58 L CA 1.863 56.551 54.840 -0.253 0.000 0.749 58 L CB -0.566 41.189 42.059 -0.506 0.000 0.890 58 L HN 0.178 nan 8.230 nan 0.000 0.431 59 S N -0.406 115.218 115.700 -0.128 0.000 2.370 59 S HA -0.250 4.220 4.470 -0.001 0.000 0.226 59 S C 1.849 176.467 174.600 0.030 0.000 1.033 59 S CA 1.796 59.981 58.200 -0.025 0.000 1.011 59 S CB -0.244 62.902 63.200 -0.089 0.000 0.852 59 S HN 0.366 nan 8.310 nan 0.000 0.457 60 M N 0.243 119.782 119.600 -0.101 0.000 2.132 60 M HA -0.051 4.429 4.480 -0.001 0.000 0.263 60 M C 2.227 178.508 176.300 -0.032 0.000 1.065 60 M CA 1.015 56.250 55.300 -0.109 0.000 1.122 60 M CB -0.460 31.914 32.600 -0.375 0.000 1.365 60 M HN 0.270 nan 8.290 nan 0.000 0.411 61 L N 0.882 122.088 121.223 -0.029 0.000 2.079 61 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 61 L C 1.767 178.649 176.870 0.019 0.000 1.081 61 L CA 1.803 56.666 54.840 0.040 0.000 0.752 61 L CB -0.419 41.677 42.059 0.061 0.000 0.896 61 L HN 0.265 nan 8.230 nan 0.000 0.433 62 L N -0.475 120.763 121.223 0.024 0.000 2.645 62 L HA 0.236 4.576 4.340 -0.001 0.000 0.235 62 L C 1.454 178.305 176.870 -0.032 0.000 1.150 62 L CA 0.538 55.399 54.840 0.036 0.000 0.911 62 L CB -0.837 41.298 42.059 0.125 0.000 1.077 62 L HN 0.581 nan 8.230 nan 0.000 0.438 63 G N -1.609 107.147 108.800 -0.074 0.000 2.176 63 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.232 63 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.232 63 G C -0.027 174.608 174.900 -0.442 0.000 0.986 63 G CA -0.449 44.508 45.100 -0.239 0.000 0.643 63 G HN 0.260 nan 8.290 nan 0.000 0.522 64 Y N -0.466 119.797 120.300 -0.061 0.000 2.545 64 Y HA 0.497 5.046 4.550 -0.001 0.000 0.324 64 Y C 1.665 177.411 175.900 -0.258 0.000 1.220 64 Y CA 0.315 58.345 58.100 -0.117 0.000 1.290 64 Y CB 1.364 39.752 38.460 -0.119 0.000 1.355 64 Y HN 0.947 nan 8.280 nan 0.000 0.516 65 G N 0.531 109.098 108.800 -0.389 0.000 2.153 65 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 65 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 65 G C -0.841 173.574 174.900 -0.810 0.000 0.994 65 G CA 0.276 44.690 45.100 -1.144 0.000 0.698 65 G HN 0.514 nan 8.290 nan 0.000 0.521 66 L N 0.296 121.299 121.223 -0.365 0.000 2.365 66 L HA 0.925 5.264 4.340 -0.001 0.000 0.273 66 L C -0.213 176.666 176.870 0.014 0.000 1.000 66 L CA 0.040 54.702 54.840 -0.296 0.000 0.819 66 L CB 2.569 44.352 42.059 -0.460 0.000 1.284 66 L HN 0.257 nan 8.230 nan 0.000 0.418 67 T N 5.104 119.703 114.554 0.075 0.000 2.933 67 T HA 0.538 4.887 4.350 -0.001 0.000 0.305 67 T C -0.970 173.731 174.700 0.002 0.000 1.092 67 T CA -0.708 61.456 62.100 0.106 0.000 1.008 67 T CB 0.881 69.881 68.868 0.219 0.000 1.102 67 T HN 0.511 nan 8.240 nan 0.000 0.469 68 M N 4.391 123.975 119.600 -0.027 0.000 2.105 68 M HA 0.386 4.865 4.480 -0.001 0.000 0.350 68 M C -0.571 175.704 176.300 -0.041 0.000 1.308 68 M CA -0.472 54.792 55.300 -0.060 0.000 1.108 68 M CB 0.390 32.946 32.600 -0.073 0.000 1.622 68 M HN 0.305 nan 8.290 nan 0.000 0.468 69 V N 7.457 127.351 119.914 -0.033 0.000 2.459 69 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 69 V C -2.038 174.022 176.094 -0.057 0.000 1.029 69 V CA -1.482 60.834 62.300 0.027 0.000 0.874 69 V CB 2.085 34.002 31.823 0.156 0.000 0.985 69 V HN 0.611 nan 8.190 nan 0.000 0.438 70 P HA 0.520 nan 4.420 nan 0.000 0.287 70 P C -1.199 176.097 177.300 -0.006 0.000 1.281 70 P CA -0.059 62.974 63.100 -0.111 0.000 0.781 70 P CB 0.810 32.479 31.700 -0.053 0.000 0.903 71 F N -1.722 118.116 119.950 -0.187 0.000 2.765 71 F HA 0.510 5.036 4.527 -0.001 0.000 0.313 71 F C 0.360 175.946 175.800 -0.355 0.000 1.136 71 F CA -0.331 57.505 58.000 -0.273 0.000 0.952 71 F CB -0.012 38.763 39.000 -0.376 0.000 1.268 71 F HN 0.546 nan 8.300 nan 0.000 0.441 72 G N 0.536 109.288 108.800 -0.079 0.000 2.225 72 G HA2 0.253 4.212 3.960 -0.001 0.000 0.267 72 G HA3 0.253 4.212 3.960 -0.001 0.000 0.267 72 G C 1.423 176.299 174.900 -0.041 0.000 1.024 72 G CA 1.216 46.324 45.100 0.013 0.000 0.784 72 G HN 2.970 nan 8.290 nan 0.000 0.507 73 G N -1.958 106.805 108.800 -0.062 0.000 2.155 73 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.257 73 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.257 73 G C 0.059 174.885 174.900 -0.125 0.000 0.983 73 G CA 1.198 46.260 45.100 -0.064 0.000 0.676 73 G HN 1.054 nan 8.290 nan 0.000 0.528 74 E N -0.994 119.065 120.200 -0.236 0.000 2.359 74 E HA 0.573 4.922 4.350 -0.001 0.000 0.266 74 E C -0.568 175.827 176.600 -0.340 0.000 0.920 74 E CA -1.041 55.194 56.400 -0.275 0.000 0.788 74 E CB 1.076 30.582 29.700 -0.323 0.000 1.279 74 E HN 0.074 nan 8.360 nan 0.000 0.438 75 Q N 1.211 120.855 119.800 -0.261 0.000 2.421 75 Q HA 0.299 4.638 4.340 -0.001 0.000 0.242 75 Q C -1.336 174.499 176.000 -0.276 0.000 1.024 75 Q CA -0.175 55.491 55.803 -0.228 0.000 0.891 75 Q CB 0.020 28.672 28.738 -0.144 0.000 1.222 75 Q HN 0.292 nan 8.270 nan 0.000 0.483 76 N N 4.403 122.873 118.700 -0.384 0.000 2.434 76 N HA 0.335 5.074 4.740 -0.001 0.000 0.272 76 N C -2.516 172.896 175.510 -0.163 0.000 1.040 76 N CA -1.520 51.321 53.050 -0.348 0.000 0.956 76 N CB 1.125 39.214 38.487 -0.664 0.000 1.108 76 N HN 0.297 nan 8.380 nan 0.000 0.481 77 P HA 0.126 nan 4.420 nan 0.000 0.273 77 P C -0.905 176.330 177.300 -0.108 0.000 1.319 77 P CA 0.063 63.080 63.100 -0.139 0.000 0.885 77 P CB 0.392 32.008 31.700 -0.139 0.000 1.015 78 I N 5.125 125.648 120.570 -0.078 0.000 2.355 78 I HA 0.200 4.369 4.170 -0.001 0.000 0.288 78 I C 0.186 176.303 176.117 -0.000 0.000 0.999 78 I CA -1.336 59.981 61.300 0.027 0.000 1.163 78 I CB 0.520 38.589 38.000 0.114 0.000 1.316 78 I HN 0.270 nan 8.210 nan 0.000 0.454 79 Y N 6.372 126.721 120.300 0.080 0.000 2.616 79 Y HA 0.040 4.590 4.550 -0.001 0.000 0.350 79 Y C 1.266 177.187 175.900 0.035 0.000 1.119 79 Y CA -0.185 57.886 58.100 -0.047 0.000 1.467 79 Y CB 0.330 38.706 38.460 -0.140 0.000 1.287 79 Y HN 0.628 nan 8.280 nan 0.000 0.504 80 W N 1.047 122.441 121.300 0.158 0.000 2.678 80 W HA 0.092 4.752 4.660 -0.001 0.000 0.256 80 W C 1.114 177.709 176.519 0.127 0.000 1.280 80 W CA 0.789 58.248 57.345 0.190 0.000 1.345 80 W CB -0.785 28.709 29.460 0.056 0.000 1.118 80 W HN 0.543 nan 8.180 nan 0.000 0.629 81 A N 2.199 124.699 122.820 -0.533 0.000 2.024 81 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 81 A C 2.192 179.548 177.584 -0.380 0.000 1.164 81 A CA 1.664 53.360 52.037 -0.568 0.000 0.643 81 A CB -0.793 17.830 19.000 -0.629 0.000 0.806 81 A HN 0.328 nan 8.150 nan 0.000 0.451 82 R N -1.549 118.643 120.500 -0.514 0.000 2.096 82 R HA -0.212 4.127 4.340 -0.001 0.000 0.240 82 R C 1.890 177.453 176.300 -1.229 0.000 1.139 82 R CA 2.078 57.522 56.100 -1.093 0.000 0.952 82 R CB -0.590 28.805 30.300 -1.509 0.000 0.854 82 R HN 0.752 nan 8.270 nan 0.000 0.436 83 Y N -0.061 119.928 120.300 -0.519 0.000 2.439 83 Y HA -0.038 4.511 4.550 -0.001 0.000 0.292 83 Y C 2.433 178.279 175.900 -0.089 0.000 1.130 83 Y CA 0.547 58.529 58.100 -0.198 0.000 1.254 83 Y CB -0.231 38.245 38.460 0.027 0.000 1.000 83 Y HN 0.127 nan 8.280 nan 0.000 0.554 84 A N -0.077 122.800 122.820 0.095 0.000 2.015 84 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 84 A C 1.990 179.676 177.584 0.170 0.000 1.163 84 A CA 1.734 53.875 52.037 0.174 0.000 0.646 84 A CB -0.495 18.652 19.000 0.246 0.000 0.806 84 A HN 0.450 nan 8.150 nan 0.000 0.448 85 D N -0.872 119.509 120.400 -0.031 0.000 2.107 85 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 85 D C 1.729 178.109 176.300 0.134 0.000 0.978 85 D CA 1.163 55.174 54.000 0.018 0.000 0.852 85 D CB -0.396 40.276 40.800 -0.213 0.000 1.008 85 D HN 0.498 nan 8.370 nan 0.000 0.458 86 W N 0.999 122.257 121.300 -0.071 0.000 2.364 86 W HA -0.104 4.555 4.660 -0.001 0.000 0.281 86 W C 2.308 178.728 176.519 -0.165 0.000 1.219 86 W CA 0.016 57.261 57.345 -0.167 0.000 1.220 86 W CB -1.478 27.804 29.460 -0.295 0.000 1.127 86 W HN 0.141 nan 8.180 nan 0.000 0.556 87 L N -0.392 120.833 121.223 0.003 0.000 2.079 87 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 87 L C 1.842 178.438 176.870 -0.457 0.000 1.081 87 L CA 2.051 56.714 54.840 -0.295 0.000 0.752 87 L CB -0.833 40.901 42.059 -0.541 0.000 0.896 87 L HN -0.159 nan 8.230 nan 0.000 0.433 88 F N -2.091 117.919 119.950 0.100 0.000 2.653 88 F HA 0.122 4.648 4.527 -0.001 0.000 0.288 88 F C 2.381 178.235 175.800 0.090 0.000 1.121 88 F CA 0.738 58.791 58.000 0.088 0.000 1.384 88 F CB -1.069 37.979 39.000 0.080 0.000 1.115 88 F HN 0.089 nan 8.300 nan 0.000 0.599 89 T N -2.720 111.988 114.554 0.256 0.000 2.937 89 T HA -0.114 4.235 4.350 -0.001 0.000 0.260 89 T C 2.073 176.827 174.700 0.089 0.000 1.051 89 T CA 1.528 63.736 62.100 0.180 0.000 1.141 89 T CB -1.065 67.918 68.868 0.191 0.000 0.879 89 T HN 0.293 nan 8.240 nan 0.000 0.459 90 T N 0.811 115.370 114.554 0.009 0.000 2.746 90 T HA 0.019 4.368 4.350 -0.001 0.000 0.267 90 T C -0.144 174.647 174.700 0.152 0.000 1.039 90 T CA 0.991 63.058 62.100 -0.055 0.000 1.142 90 T CB -1.629 67.023 68.868 -0.360 0.000 0.866 90 T HN 0.370 nan 8.240 nan 0.000 0.444 91 P HA 0.110 nan 4.420 nan 0.000 0.222 91 P C 1.733 179.126 177.300 0.155 0.000 1.153 91 P CA 0.612 63.803 63.100 0.151 0.000 0.798 91 P CB -0.220 31.551 31.700 0.118 0.000 0.796 92 L N -0.878 120.435 121.223 0.150 0.000 2.056 92 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 92 L C 2.799 179.747 176.870 0.131 0.000 1.078 92 L CA 1.182 56.107 54.840 0.141 0.000 0.749 92 L CB -0.971 41.175 42.059 0.145 0.000 0.901 92 L HN -0.114 nan 8.230 nan 0.000 0.433 93 L N -1.014 120.264 121.223 0.092 0.000 2.083 93 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 93 L C 2.440 179.378 176.870 0.114 0.000 1.083 93 L CA 0.689 55.513 54.840 -0.025 0.000 0.752 93 L CB -0.352 41.617 42.059 -0.150 0.000 0.899 93 L HN 0.231 nan 8.230 nan 0.000 0.433 94 L N -0.853 120.469 121.223 0.165 0.000 2.093 94 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 94 L C 2.281 179.290 176.870 0.232 0.000 1.085 94 L CA 1.406 56.341 54.840 0.158 0.000 0.755 94 L CB -0.904 41.238 42.059 0.139 0.000 0.904 94 L HN 0.176 nan 8.230 nan 0.000 0.435 95 L N -0.592 120.750 121.223 0.199 0.000 2.046 95 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 95 L C 2.133 179.127 176.870 0.207 0.000 1.077 95 L CA 1.776 56.721 54.840 0.176 0.000 0.747 95 L CB -0.889 41.243 42.059 0.122 0.000 0.896 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 D N -0.463 120.099 120.400 0.269 0.000 2.104 96 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 96 D C 2.299 178.881 176.300 0.471 0.000 0.994 96 D CA 1.684 55.927 54.000 0.405 0.000 0.830 96 D CB -0.117 40.995 40.800 0.519 0.000 0.959 96 D HN 0.384 nan 8.370 nan 0.000 0.452 97 L N 0.338 121.849 121.223 0.480 0.000 2.093 97 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 97 L C 2.507 179.638 176.870 0.436 0.000 1.085 97 L CA 0.966 56.131 54.840 0.540 0.000 0.755 97 L CB -0.316 42.107 42.059 0.607 0.000 0.904 97 L HN -0.030 nan 8.230 nan 0.000 0.435 98 A N 0.060 123.130 122.820 0.415 0.000 1.929 98 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 98 A C 2.205 179.748 177.584 -0.069 0.000 1.176 98 A CA 1.059 53.135 52.037 0.065 0.000 0.628 98 A CB -0.515 18.606 19.000 0.201 0.000 0.816 98 A HN 0.347 nan 8.150 nan 0.000 0.444 99 L N -1.052 120.213 121.223 0.071 0.000 2.201 99 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 99 L C 2.422 179.408 176.870 0.194 0.000 1.105 99 L CA 0.422 55.282 54.840 0.034 0.000 0.775 99 L CB -0.395 41.562 42.059 -0.169 0.000 0.913 99 L HN 0.345 nan 8.230 nan 0.000 0.440 100 L N -0.043 121.341 121.223 0.268 0.000 2.056 100 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 100 L C 2.139 178.972 176.870 -0.061 0.000 1.078 100 L CA 1.673 56.612 54.840 0.164 0.000 0.749 100 L CB -0.185 41.949 42.059 0.125 0.000 0.901 100 L HN 0.210 nan 8.230 nan 0.000 0.433 101 V N -3.816 115.940 119.914 -0.263 0.000 3.596 101 V HA 0.268 4.387 4.120 -0.001 0.000 0.289 101 V C 0.648 176.537 176.094 -0.343 0.000 1.336 101 V CA 0.475 62.527 62.300 -0.414 0.000 1.137 101 V CB -0.707 30.645 31.823 -0.786 0.000 0.966 101 V HN 0.571 nan 8.190 nan 0.000 0.428 102 D N 0.514 120.768 120.400 -0.244 0.000 2.746 102 D HA -0.161 4.478 4.640 -0.001 0.000 0.236 102 D C 0.447 176.592 176.300 -0.257 0.000 1.129 102 D CA 0.813 54.699 54.000 -0.191 0.000 0.691 102 D CB -1.128 39.594 40.800 -0.131 0.000 1.077 102 D HN 1.212 nan 8.370 nan 0.000 0.432 103 A N 0.688 123.272 122.820 -0.393 0.000 2.492 103 A HA 0.292 4.611 4.320 -0.001 0.000 0.236 103 A C 0.659 178.131 177.584 -0.186 0.000 1.078 103 A CA 0.540 52.323 52.037 -0.424 0.000 0.773 103 A CB 0.367 18.965 19.000 -0.671 0.000 1.023 103 A HN 0.404 nan 8.150 nan 0.000 0.504 104 D N 0.294 120.626 120.400 -0.114 0.000 2.358 104 D HA 0.078 4.717 4.640 -0.001 0.000 0.244 104 D C 0.963 177.259 176.300 -0.007 0.000 1.163 104 D CA -0.155 53.817 54.000 -0.046 0.000 0.945 104 D CB 0.797 41.584 40.800 -0.020 0.000 1.152 104 D HN 0.721 nan 8.370 nan 0.000 0.451 105 Q N 0.876 120.678 119.800 0.002 0.000 2.084 105 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 105 Q C 1.973 178.000 176.000 0.045 0.000 0.978 105 Q CA 1.697 57.513 55.803 0.021 0.000 0.844 105 Q CB -0.299 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 -0.673 108.154 108.800 0.046 0.000 2.422 106 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 106 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 106 G C 1.317 176.276 174.900 0.098 0.000 1.146 106 G CA 1.278 46.416 45.100 0.063 0.000 0.769 106 G HN 0.336 nan 8.290 nan 0.000 0.547 107 T N 1.437 116.057 114.554 0.110 0.000 2.643 107 T HA -0.064 4.285 4.350 -0.001 0.000 0.264 107 T C 2.393 177.211 174.700 0.198 0.000 1.045 107 T CA 1.099 63.303 62.100 0.174 0.000 1.155 107 T CB -0.205 68.778 68.868 0.191 0.000 0.863 107 T HN 0.242 nan 8.240 nan 0.000 0.420 108 I N 0.871 121.541 120.570 0.166 0.000 2.163 108 I HA -0.171 3.998 4.170 -0.001 0.000 0.243 108 I C 2.502 178.702 176.117 0.137 0.000 1.085 108 I CA 1.178 62.578 61.300 0.166 0.000 1.347 108 I CB -0.445 37.624 38.000 0.114 0.000 1.044 108 I HN 0.201 nan 8.210 nan 0.000 0.408 109 L N 0.731 122.019 121.223 0.108 0.000 2.012 109 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 109 L C 2.760 179.695 176.870 0.108 0.000 1.073 109 L CA 2.089 56.984 54.840 0.092 0.000 0.748 109 L CB -0.500 41.600 42.059 0.069 0.000 0.891 109 L HN 0.281 nan 8.230 nan 0.000 0.431 110 A N -0.549 122.350 122.820 0.132 0.000 1.969 110 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 110 A C 2.181 179.908 177.584 0.237 0.000 1.169 110 A CA 1.195 53.330 52.037 0.163 0.000 0.635 110 A CB -0.475 18.645 19.000 0.200 0.000 0.810 110 A HN 0.489 nan 8.150 nan 0.000 0.445 111 L N -0.849 120.506 121.223 0.220 0.000 2.072 111 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 111 L C 2.479 179.446 176.870 0.162 0.000 1.079 111 L CA 0.793 55.749 54.840 0.193 0.000 0.752 111 L CB -0.265 41.863 42.059 0.116 0.000 0.906 111 L HN 0.246 nan 8.230 nan 0.000 0.436 112 V N -0.148 119.850 119.914 0.140 0.000 2.427 112 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 112 V C 2.528 178.678 176.094 0.094 0.000 1.051 112 V CA 1.882 64.252 62.300 0.116 0.000 1.048 112 V CB -0.965 30.920 31.823 0.104 0.000 0.666 112 V HN 0.572 nan 8.190 nan 0.000 0.456 113 G N -0.548 108.306 108.800 0.090 0.000 2.408 113 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 113 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 113 G C 1.715 176.647 174.900 0.054 0.000 1.150 113 G CA 0.902 46.037 45.100 0.059 0.000 0.776 113 G HN 0.589 nan 8.290 nan 0.000 0.542 114 A N 0.528 123.405 122.820 0.095 0.000 1.968 114 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 114 A C 2.074 179.721 177.584 0.106 0.000 1.169 114 A CA 1.865 53.963 52.037 0.102 0.000 0.638 114 A CB -0.358 18.808 19.000 0.276 0.000 0.812 114 A HN 0.332 nan 8.150 nan 0.000 0.446 115 D N -0.080 120.392 120.400 0.121 0.000 2.117 115 D HA -0.086 4.553 4.640 -0.001 0.000 0.198 115 D C 2.063 178.392 176.300 0.048 0.000 0.982 115 D CA 1.512 55.575 54.000 0.105 0.000 0.828 115 D CB -0.343 40.536 40.800 0.132 0.000 0.967 115 D HN 0.330 nan 8.370 nan 0.000 0.464 116 G N 1.095 109.916 108.800 0.035 0.000 2.418 116 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 116 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 116 G C 1.993 176.899 174.900 0.010 0.000 1.158 116 G CA 0.561 45.664 45.100 0.005 0.000 0.771 116 G HN 0.339 nan 8.290 nan 0.000 0.545 117 I N 0.334 120.916 120.570 0.020 0.000 2.179 117 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 117 I C 2.790 178.924 176.117 0.029 0.000 1.088 117 I CA 1.553 62.866 61.300 0.022 0.000 1.357 117 I CB -0.259 37.748 38.000 0.013 0.000 1.051 117 I HN 0.249 nan 8.210 nan 0.000 0.409 118 M N 0.835 120.450 119.600 0.026 0.000 2.073 118 M HA -0.267 4.212 4.480 -0.001 0.000 0.258 118 M C 2.200 178.523 176.300 0.039 0.000 1.070 118 M CA 2.150 57.457 55.300 0.012 0.000 1.103 118 M CB -0.034 32.571 32.600 0.008 0.000 1.321 118 M HN 0.097 nan 8.290 nan 0.000 0.405 119 I N 0.195 120.801 120.570 0.060 0.000 2.353 119 I HA -0.081 4.088 4.170 -0.001 0.000 0.248 119 I C 2.692 178.883 176.117 0.122 0.000 1.119 119 I CA 1.442 62.836 61.300 0.157 0.000 1.417 119 I CB -2.326 35.749 38.000 0.126 0.000 1.078 119 I HN 0.454 nan 8.210 nan 0.000 0.421 120 G N 1.177 109.996 108.800 0.031 0.000 2.421 120 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 120 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 120 G C 1.707 176.559 174.900 -0.080 0.000 1.171 120 G CA 1.669 46.748 45.100 -0.035 0.000 0.775 120 G HN 0.464 nan 8.290 nan 0.000 0.543 121 T N -1.079 113.475 114.554 -0.001 0.000 2.904 121 T HA 0.113 4.462 4.350 -0.001 0.000 0.267 121 T C 2.434 177.152 174.700 0.030 0.000 1.059 121 T CA 1.455 63.590 62.100 0.058 0.000 1.137 121 T CB -0.502 68.546 68.868 0.299 0.000 0.879 121 T HN 0.246 nan 8.240 nan 0.000 0.467 122 G N 1.784 110.614 108.800 0.051 0.000 2.446 122 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.217 122 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.217 122 G C 1.437 176.345 174.900 0.014 0.000 1.168 122 G CA 1.012 46.182 45.100 0.117 0.000 0.771 122 G HN 0.461 nan 8.290 nan 0.000 0.551 123 L N 0.772 121.814 121.223 -0.301 0.000 2.046 123 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 123 L C 2.938 179.573 176.870 -0.392 0.000 1.077 123 L CA 1.330 55.751 54.840 -0.699 0.000 0.747 123 L CB -0.556 41.168 42.059 -0.558 0.000 0.896 123 L HN 0.085 nan 8.230 nan 0.000 0.432 124 V N 0.098 119.773 119.914 -0.398 0.000 2.332 124 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 124 V C 2.583 178.401 176.094 -0.460 0.000 1.055 124 V CA 1.859 63.808 62.300 -0.586 0.000 1.038 124 V CB -1.554 29.591 31.823 -1.130 0.000 0.651 124 V HN 0.643 nan 8.190 nan 0.000 0.450 125 G N -0.513 108.172 108.800 -0.193 0.000 2.421 125 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 125 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 125 G C 1.693 176.777 174.900 0.306 0.000 1.171 125 G CA 0.859 46.092 45.100 0.221 0.000 0.775 125 G HN 0.624 nan 8.290 nan 0.000 0.543 126 A N -0.045 122.986 122.820 0.351 0.000 2.121 126 A HA 0.246 4.565 4.320 -0.001 0.000 0.218 126 A C 2.204 179.796 177.584 0.014 0.000 1.154 126 A CA 0.846 53.011 52.037 0.213 0.000 0.679 126 A CB -0.192 18.947 19.000 0.232 0.000 0.795 126 A HN 0.382 nan 8.150 nan 0.000 0.458 127 L N -1.134 120.055 121.223 -0.057 0.000 2.556 127 L HA 0.070 4.409 4.340 -0.001 0.000 0.226 127 L C 0.383 177.222 176.870 -0.051 0.000 1.089 127 L CA -0.069 54.726 54.840 -0.075 0.000 0.864 127 L CB -0.196 41.768 42.059 -0.158 0.000 1.067 127 L HN 0.092 nan 8.230 nan 0.000 0.477 128 T N 0.924 115.449 114.554 -0.049 0.000 2.888 128 T HA 0.022 4.372 4.350 -0.001 0.000 0.301 128 T C 1.135 175.843 174.700 0.015 0.000 1.001 128 T CA 0.255 62.367 62.100 0.022 0.000 1.147 128 T CB 1.122 70.079 68.868 0.148 0.000 0.931 128 T HN 0.197 nan 8.240 nan 0.000 0.541 129 K N 1.494 121.939 120.400 0.074 0.000 2.356 129 K HA 0.129 4.449 4.320 -0.001 0.000 0.195 129 K C 0.297 176.954 176.600 0.095 0.000 1.037 129 K CA 0.218 56.566 56.287 0.102 0.000 1.014 129 K CB 0.485 33.035 32.500 0.083 0.000 0.815 129 K HN 0.319 nan 8.250 nan 0.000 0.507 130 V N 2.659 122.617 119.914 0.073 0.000 2.385 130 V HA -0.036 4.083 4.120 -0.001 0.000 0.269 130 V C 0.849 176.981 176.094 0.064 0.000 1.043 130 V CA -0.322 61.976 62.300 -0.003 0.000 0.906 130 V CB 0.400 32.077 31.823 -0.242 0.000 0.995 130 V HN 0.181 nan 8.190 nan 0.000 0.467 131 Y N 4.811 125.096 120.300 -0.025 0.000 2.040 131 Y HA -0.319 4.230 4.550 -0.001 0.000 0.275 131 Y C 2.719 178.614 175.900 -0.009 0.000 1.171 131 Y CA 2.299 60.376 58.100 -0.039 0.000 1.123 131 Y CB -0.605 37.931 38.460 0.125 0.000 0.963 131 Y HN 0.755 nan 8.280 nan 0.000 0.493 132 S N -0.926 114.924 115.700 0.251 0.000 2.382 132 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 132 S C 1.945 176.793 174.600 0.414 0.000 1.027 132 S CA 1.332 59.715 58.200 0.306 0.000 0.991 132 S CB -1.164 62.132 63.200 0.160 0.000 0.823 132 S HN 0.422 nan 8.310 nan 0.000 0.469 133 Y N 2.423 122.828 120.300 0.175 0.000 2.421 133 Y HA 0.140 4.689 4.550 -0.001 0.000 0.292 133 Y C 2.539 178.568 175.900 0.215 0.000 1.136 133 Y CA 0.062 58.254 58.100 0.153 0.000 1.255 133 Y CB -0.729 37.836 38.460 0.176 0.000 0.991 133 Y HN 0.321 nan 8.280 nan 0.000 0.552 134 R N -1.142 119.524 120.500 0.277 0.000 2.096 134 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 134 R C 1.812 178.233 176.300 0.202 0.000 1.127 134 R CA 1.535 57.734 56.100 0.165 0.000 0.968 134 R CB -0.504 29.647 30.300 -0.247 0.000 0.861 134 R HN 0.227 nan 8.270 nan 0.000 0.440 135 F N -0.425 119.753 119.950 0.380 0.000 2.456 135 F HA -0.050 4.476 4.527 -0.001 0.000 0.298 135 F C 2.200 178.191 175.800 0.319 0.000 1.104 135 F CA 0.376 58.577 58.000 0.335 0.000 1.435 135 F CB -0.384 38.710 39.000 0.157 0.000 1.078 135 F HN -0.235 nan 8.300 nan 0.000 0.546 136 V N -1.223 118.879 119.914 0.314 0.000 2.307 136 V HA -0.288 3.832 4.120 -0.001 0.000 0.245 136 V C 2.043 178.082 176.094 -0.092 0.000 1.045 136 V CA 1.680 63.999 62.300 0.032 0.000 1.024 136 V CB -0.774 30.924 31.823 -0.209 0.000 0.651 136 V HN 0.392 nan 8.190 nan 0.000 0.449 137 W N -1.133 120.232 121.300 0.108 0.000 2.358 137 W HA -0.180 4.479 4.660 -0.001 0.000 0.303 137 W C 2.455 178.967 176.519 -0.012 0.000 1.208 137 W CA 1.236 58.600 57.345 0.032 0.000 1.274 137 W CB -0.621 28.861 29.460 0.037 0.000 1.138 137 W HN 0.371 nan 8.180 nan 0.000 0.515 138 W N 1.327 122.642 121.300 0.025 0.000 2.318 138 W HA -0.298 4.362 4.660 -0.001 0.000 0.313 138 W C 2.361 178.818 176.519 -0.102 0.000 1.221 138 W CA 3.123 60.310 57.345 -0.264 0.000 1.266 138 W CB -0.759 28.465 29.460 -0.394 0.000 1.150 138 W HN -0.124 nan 8.180 nan 0.000 0.496 139 A N 0.414 123.283 122.820 0.081 0.000 1.908 139 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 139 A C 2.019 179.455 177.584 -0.246 0.000 1.181 139 A CA 2.203 54.152 52.037 -0.147 0.000 0.627 139 A CB -1.029 18.043 19.000 0.121 0.000 0.818 139 A HN 0.447 nan 8.150 nan 0.000 0.445 140 I N -1.044 119.437 120.570 -0.148 0.000 2.353 140 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 140 I C 2.783 178.822 176.117 -0.130 0.000 1.119 140 I CA 1.294 62.521 61.300 -0.123 0.000 1.417 140 I CB -0.262 37.690 38.000 -0.079 0.000 1.078 140 I HN 0.398 nan 8.210 nan 0.000 0.421 141 S N 0.360 115.968 115.700 -0.154 0.000 2.368 141 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 141 S C 2.082 176.532 174.600 -0.249 0.000 1.030 141 S CA 2.309 60.410 58.200 -0.165 0.000 0.999 141 S CB -0.339 62.743 63.200 -0.196 0.000 0.844 141 S HN 0.427 nan 8.310 nan 0.000 0.459 142 T N 1.802 116.082 114.554 -0.457 0.000 2.867 142 T HA 0.082 4.431 4.350 -0.001 0.000 0.268 142 T C 2.030 176.598 174.700 -0.219 0.000 1.057 142 T CA 1.174 63.017 62.100 -0.428 0.000 1.136 142 T CB -0.569 67.848 68.868 -0.751 0.000 0.874 142 T HN 0.518 nan 8.240 nan 0.000 0.466 143 A N 1.253 123.959 122.820 -0.190 0.000 1.969 143 A HA 0.268 4.587 4.320 -0.001 0.000 0.218 143 A C 2.590 180.159 177.584 -0.025 0.000 1.169 143 A CA 1.543 53.522 52.037 -0.096 0.000 0.635 143 A CB -0.868 18.074 19.000 -0.097 0.000 0.810 143 A HN 0.493 nan 8.150 nan 0.000 0.445 144 A N -0.552 122.250 122.820 -0.030 0.000 1.898 144 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 144 A C 2.250 179.900 177.584 0.110 0.000 1.181 144 A CA 1.717 53.780 52.037 0.044 0.000 0.620 144 A CB -0.511 18.500 19.000 0.018 0.000 0.819 144 A HN 0.573 nan 8.150 nan 0.000 0.442 145 M N -0.437 119.193 119.600 0.051 0.000 2.175 145 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 145 M C 1.753 178.102 176.300 0.081 0.000 1.063 145 M CA 1.504 56.860 55.300 0.095 0.000 1.119 145 M CB -0.276 32.363 32.600 0.066 0.000 1.377 145 M HN 0.415 nan 8.290 nan 0.000 0.415 146 L N -0.902 120.352 121.223 0.052 0.000 2.141 146 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 146 L C 2.506 179.437 176.870 0.102 0.000 1.094 146 L CA 1.055 55.930 54.840 0.057 0.000 0.763 146 L CB -0.993 41.081 42.059 0.026 0.000 0.908 146 L HN 0.351 nan 8.230 nan 0.000 0.437 147 Y N 1.083 121.390 120.300 0.012 0.000 2.114 147 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 147 Y C 2.371 178.313 175.900 0.069 0.000 1.143 147 Y CA 1.475 59.589 58.100 0.023 0.000 1.135 147 Y CB -0.274 38.179 38.460 -0.013 0.000 0.980 147 Y HN -0.022 nan 8.280 nan 0.000 0.499 148 I N -0.092 120.436 120.570 -0.069 0.000 2.163 148 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 148 I C 2.398 178.365 176.117 -0.250 0.000 1.085 148 I CA 1.507 62.692 61.300 -0.191 0.000 1.347 148 I CB -0.469 37.518 38.000 -0.022 0.000 1.044 148 I HN 0.280 nan 8.210 nan 0.000 0.408 149 L N -0.941 120.198 121.223 -0.139 0.000 2.093 149 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 149 L C 2.643 179.501 176.870 -0.019 0.000 1.085 149 L CA 1.340 56.105 54.840 -0.126 0.000 0.755 149 L CB -0.732 41.286 42.059 -0.069 0.000 0.904 149 L HN 0.272 nan 8.230 nan 0.000 0.435 150 Y N 0.591 120.844 120.300 -0.079 0.000 2.114 150 Y HA -0.258 4.292 4.550 -0.001 0.000 0.284 150 Y C 2.491 178.412 175.900 0.035 0.000 1.143 150 Y CA 1.817 59.940 58.100 0.039 0.000 1.135 150 Y CB -0.281 38.133 38.460 -0.077 0.000 0.980 150 Y HN -0.193 nan 8.280 nan 0.000 0.499 151 V N -0.082 119.800 119.914 -0.054 0.000 2.332 151 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 151 V C 2.338 178.304 176.094 -0.214 0.000 1.055 151 V CA 1.760 63.970 62.300 -0.150 0.000 1.038 151 V CB -0.868 30.731 31.823 -0.374 0.000 0.651 151 V HN 0.366 nan 8.190 nan 0.000 0.450 152 L N -1.367 119.652 121.223 -0.341 0.000 2.083 152 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 152 L C 2.036 178.919 176.870 0.022 0.000 1.083 152 L CA 1.911 56.551 54.840 -0.334 0.000 0.752 152 L CB -0.969 40.893 42.059 -0.328 0.000 0.899 152 L HN 0.365 nan 8.230 nan 0.000 0.433 153 F N -1.950 117.918 119.950 -0.138 0.000 2.220 153 F HA -0.110 4.416 4.527 -0.001 0.000 0.290 153 F C 2.110 177.748 175.800 -0.269 0.000 1.080 153 F CA 1.090 58.977 58.000 -0.187 0.000 1.318 153 F CB -0.060 38.805 39.000 -0.225 0.000 1.063 153 F HN -0.042 nan 8.300 nan 0.000 0.498 154 F N -0.212 119.619 119.950 -0.198 0.000 2.220 154 F HA 0.167 4.694 4.527 -0.001 0.000 0.290 154 F C 2.461 178.196 175.800 -0.107 0.000 1.080 154 F CA 1.050 58.898 58.000 -0.253 0.000 1.318 154 F CB -1.180 37.522 39.000 -0.497 0.000 1.063 154 F HN -0.020 nan 8.300 nan 0.000 0.498 155 G N 0.218 109.111 108.800 0.155 0.000 2.679 155 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.214 155 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.214 155 G C 1.445 176.478 174.900 0.222 0.000 1.315 155 G CA 0.667 45.889 45.100 0.204 0.000 0.836 155 G HN 0.099 nan 8.290 nan 0.000 0.580 156 F N 1.658 121.567 119.950 -0.068 0.000 2.048 156 F HA -0.205 4.321 4.527 -0.001 0.000 0.296 156 F C 3.210 178.843 175.800 -0.279 0.000 1.109 156 F CA 1.800 59.666 58.000 -0.223 0.000 1.214 156 F CB -1.376 37.519 39.000 -0.175 0.000 0.963 156 F HN 0.110 nan 8.300 nan 0.000 0.491 157 T N -1.113 113.602 114.554 0.268 0.000 2.685 157 T HA -0.284 4.065 4.350 -0.001 0.000 0.268 157 T C 2.299 176.989 174.700 -0.017 0.000 1.034 157 T CA 1.781 64.030 62.100 0.249 0.000 1.149 157 T CB -0.760 68.072 68.868 -0.061 0.000 0.860 157 T HN 0.273 nan 8.240 nan 0.000 0.449 158 S N 0.268 115.933 115.700 -0.057 0.000 2.356 158 S HA -0.100 4.369 4.470 -0.001 0.000 0.223 158 S C 2.090 176.636 174.600 -0.090 0.000 1.032 158 S CA 1.389 59.549 58.200 -0.067 0.000 1.005 158 S CB -0.216 62.965 63.200 -0.030 0.000 0.867 158 S HN 0.451 nan 8.310 nan 0.000 0.449 159 K N 0.441 120.759 120.400 -0.137 0.000 2.148 159 K HA 0.095 4.414 4.320 -0.001 0.000 0.204 159 K C 1.825 178.291 176.600 -0.223 0.000 1.050 159 K CA 0.892 57.063 56.287 -0.194 0.000 0.942 159 K CB -0.271 32.059 32.500 -0.284 0.000 0.724 159 K HN 0.376 nan 8.250 nan 0.000 0.446 160 A N 0.895 123.549 122.820 -0.278 0.000 2.248 160 A HA -0.091 4.228 4.320 -0.001 0.000 0.210 160 A C 1.071 178.598 177.584 -0.096 0.000 1.174 160 A CA 1.053 52.955 52.037 -0.225 0.000 0.750 160 A CB -0.128 18.752 19.000 -0.201 0.000 0.780 160 A HN 0.186 nan 8.150 nan 0.000 0.478 161 E N -0.274 119.872 120.200 -0.089 0.000 2.479 161 E HA 0.002 4.351 4.350 -0.001 0.000 0.193 161 E C 1.554 178.119 176.600 -0.058 0.000 1.049 161 E CA 0.881 57.245 56.400 -0.060 0.000 0.870 161 E CB 0.030 29.697 29.700 -0.055 0.000 0.944 161 E HN 0.733 nan 8.360 nan 0.000 0.492 162 S N -0.967 114.690 115.700 -0.072 0.000 2.511 162 S HA 0.184 4.654 4.470 -0.001 0.000 0.214 162 S C 1.092 175.659 174.600 -0.055 0.000 0.997 162 S CA -0.256 57.907 58.200 -0.061 0.000 0.908 162 S CB 0.299 63.458 63.200 -0.069 0.000 0.803 162 S HN -0.056 nan 8.310 nan 0.000 0.504 163 M N 1.999 121.562 119.600 -0.062 0.000 2.245 163 M HA 0.487 4.966 4.480 -0.001 0.000 0.292 163 M C 0.412 176.692 176.300 -0.034 0.000 1.176 163 M CA -0.297 54.973 55.300 -0.050 0.000 1.035 163 M CB 0.046 32.610 32.600 -0.061 0.000 1.440 163 M HN 0.042 nan 8.290 nan 0.000 0.494 164 R N 1.625 122.110 120.500 -0.025 0.000 2.490 164 R HA 0.263 4.602 4.340 -0.001 0.000 0.278 164 R C -1.564 174.726 176.300 -0.018 0.000 1.069 164 R CA -1.723 54.365 56.100 -0.020 0.000 1.080 164 R CB -0.186 30.105 30.300 -0.016 0.000 1.030 164 R HN 0.385 nan 8.270 nan 0.000 0.491 165 P HA -0.265 nan 4.420 nan 0.000 0.216 165 P C 0.978 178.268 177.300 -0.016 0.000 1.154 165 P CA 1.455 64.545 63.100 -0.017 0.000 0.865 165 P CB 0.392 32.080 31.700 -0.019 0.000 0.789 166 E N 0.641 120.829 120.200 -0.020 0.000 2.085 166 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 166 E C 1.892 178.479 176.600 -0.022 0.000 0.994 166 E CA 1.551 57.937 56.400 -0.024 0.000 0.801 166 E CB -1.410 28.274 29.700 -0.026 0.000 0.743 166 E HN 0.076 nan 8.360 nan 0.000 0.453 167 V N 0.860 120.765 119.914 -0.016 0.000 2.379 167 V HA -0.117 4.002 4.120 -0.001 0.000 0.245 167 V C 2.482 178.592 176.094 0.027 0.000 1.044 167 V CA 1.683 63.975 62.300 -0.013 0.000 1.036 167 V CB -0.987 30.824 31.823 -0.020 0.000 0.664 167 V HN 0.454 nan 8.190 nan 0.000 0.453 168 A N 0.867 123.703 122.820 0.026 0.000 1.930 168 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 168 A C 2.525 180.153 177.584 0.073 0.000 1.175 168 A CA 2.114 54.195 52.037 0.074 0.000 0.627 168 A CB -0.679 18.338 19.000 0.028 0.000 0.815 168 A HN 0.667 nan 8.150 nan 0.000 0.443 169 S N -1.327 114.381 115.700 0.012 0.000 2.428 169 S HA -0.100 4.369 4.470 -0.001 0.000 0.230 169 S C 1.759 176.333 174.600 -0.042 0.000 1.014 169 S CA 1.708 59.896 58.200 -0.021 0.000 0.957 169 S CB -0.861 62.320 63.200 -0.031 0.000 0.784 169 S HN 0.439 nan 8.310 nan 0.000 0.499 170 T N 1.712 116.247 114.554 -0.031 0.000 2.857 170 T HA 0.100 4.449 4.350 -0.001 0.000 0.266 170 T C 1.226 175.881 174.700 -0.075 0.000 1.048 170 T CA 1.145 63.202 62.100 -0.073 0.000 1.139 170 T CB -0.489 68.326 68.868 -0.088 0.000 0.874 170 T HN 0.503 nan 8.240 nan 0.000 0.455 171 F N 3.381 123.266 119.950 -0.109 0.000 2.134 171 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 171 F C 2.290 178.049 175.800 -0.069 0.000 1.097 171 F CA 1.193 59.144 58.000 -0.081 0.000 1.264 171 F CB -0.285 38.688 39.000 -0.046 0.000 1.001 171 F HN -0.043 nan 8.300 nan 0.000 0.479 172 K N 0.695 120.859 120.400 -0.393 0.000 2.097 172 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 172 K C 1.884 178.273 176.600 -0.350 0.000 1.050 172 K CA 1.893 57.904 56.287 -0.460 0.000 0.938 172 K CB -1.216 31.156 32.500 -0.213 0.000 0.718 172 K HN 0.317 nan 8.250 nan 0.000 0.442 173 V N 2.324 122.093 119.914 -0.242 0.000 2.295 173 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 173 V C 2.674 178.648 176.094 -0.200 0.000 1.049 173 V CA 1.578 63.771 62.300 -0.178 0.000 1.024 173 V CB -0.433 31.307 31.823 -0.138 0.000 0.648 173 V HN 0.220 nan 8.190 nan 0.000 0.447 174 L N -0.301 120.758 121.223 -0.274 0.000 2.093 174 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 174 L C 2.744 179.519 176.870 -0.159 0.000 1.085 174 L CA 1.766 56.441 54.840 -0.275 0.000 0.755 174 L CB -0.666 41.127 42.059 -0.443 0.000 0.904 174 L HN 0.291 nan 8.230 nan 0.000 0.435 175 R N 0.845 121.109 120.500 -0.393 0.000 2.073 175 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 175 R C 1.898 178.074 176.300 -0.207 0.000 1.134 175 R CA 2.004 57.864 56.100 -0.400 0.000 0.952 175 R CB -0.307 29.521 30.300 -0.786 0.000 0.850 175 R HN 0.501 nan 8.270 nan 0.000 0.433 176 N N -0.311 118.280 118.700 -0.182 0.000 2.084 176 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 176 N C 1.836 177.327 175.510 -0.030 0.000 1.030 176 N CA 1.311 54.312 53.050 -0.081 0.000 0.849 176 N CB -0.001 38.444 38.487 -0.070 0.000 1.012 176 N HN 0.007 nan 8.380 nan 0.000 0.423 177 V N 1.238 121.147 119.914 -0.007 0.000 2.392 177 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 177 V C 2.148 178.320 176.094 0.129 0.000 1.059 177 V CA 1.744 64.091 62.300 0.078 0.000 1.051 177 V CB -0.733 31.163 31.823 0.121 0.000 0.658 177 V HN 0.425 nan 8.190 nan 0.000 0.455 178 T N -0.350 114.251 114.554 0.079 0.000 2.777 178 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 178 T C 1.939 176.557 174.700 -0.137 0.000 1.040 178 T CA 1.565 63.633 62.100 -0.053 0.000 1.141 178 T CB -0.196 68.498 68.868 -0.290 0.000 0.868 178 T HN 0.291 nan 8.240 nan 0.000 0.444 179 V N 1.222 121.067 119.914 -0.116 0.000 2.358 179 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 179 V C 2.648 178.760 176.094 0.030 0.000 1.047 179 V CA 1.209 63.464 62.300 -0.075 0.000 1.035 179 V CB -0.597 31.177 31.823 -0.081 0.000 0.658 179 V HN 0.307 nan 8.190 nan 0.000 0.452 180 V N -0.231 119.712 119.914 0.048 0.000 2.270 180 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 180 V C 2.285 178.468 176.094 0.149 0.000 1.043 180 V CA 1.951 64.296 62.300 0.075 0.000 1.014 180 V CB -0.509 31.347 31.823 0.055 0.000 0.645 180 V HN 0.416 nan 8.190 nan 0.000 0.447 181 L N -1.710 119.647 121.223 0.225 0.000 1.994 181 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 181 L C 2.506 179.682 176.870 0.510 0.000 1.071 181 L CA 1.933 56.970 54.840 0.329 0.000 0.745 181 L CB -0.664 41.636 42.059 0.402 0.000 0.892 181 L HN 0.388 nan 8.230 nan 0.000 0.431 182 W N 0.196 121.609 121.300 0.187 0.000 2.363 182 W HA -0.129 4.530 4.660 -0.001 0.000 0.296 182 W C 2.906 179.525 176.519 0.167 0.000 1.212 182 W CA 1.017 58.451 57.345 0.148 0.000 1.260 182 W CB -1.087 28.349 29.460 -0.041 0.000 1.131 182 W HN 0.020 nan 8.180 nan 0.000 0.530 183 S N 0.129 116.027 115.700 0.329 0.000 2.383 183 S HA -0.203 4.266 4.470 -0.001 0.000 0.229 183 S C 2.025 176.749 174.600 0.207 0.000 1.030 183 S CA 1.593 59.916 58.200 0.204 0.000 1.002 183 S CB -0.719 62.555 63.200 0.124 0.000 0.829 183 S HN 0.265 nan 8.310 nan 0.000 0.467 184 A N 0.068 123.011 122.820 0.206 0.000 1.968 184 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 184 A C 1.770 179.433 177.584 0.133 0.000 1.169 184 A CA 0.982 53.086 52.037 0.112 0.000 0.638 184 A CB -0.790 18.209 19.000 -0.001 0.000 0.812 184 A HN 0.524 nan 8.150 nan 0.000 0.446 185 Y N 0.765 121.133 120.300 0.113 0.000 2.114 185 Y HA -0.164 4.385 4.550 -0.002 0.000 0.282 185 Y C 0.050 176.136 175.900 0.310 0.000 1.165 185 Y CA 2.273 60.484 58.100 0.185 0.000 1.148 185 Y CB -1.318 37.121 38.460 -0.034 0.000 0.972 185 Y HN 0.363 nan 8.280 nan 0.000 0.504 186 P HA -0.111 nan 4.420 nan 0.000 0.219 186 P C 1.677 179.383 177.300 0.676 0.000 1.150 186 P CA 1.581 65.006 63.100 0.541 0.000 0.814 186 P CB 0.004 31.860 31.700 0.261 0.000 0.787 187 V N 0.295 120.461 119.914 0.419 0.000 2.358 187 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 187 V C 2.863 179.094 176.094 0.228 0.000 1.047 187 V CA 1.503 63.982 62.300 0.299 0.000 1.035 187 V CB -1.144 30.782 31.823 0.172 0.000 0.658 187 V HN -0.064 nan 8.190 nan 0.000 0.452 188 V N -1.168 118.839 119.914 0.155 0.000 2.343 188 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 188 V C 2.008 178.206 176.094 0.174 0.000 1.051 188 V CA 2.393 64.671 62.300 -0.037 0.000 1.036 188 V CB -0.732 30.798 31.823 -0.489 0.000 0.654 188 V HN 0.759 nan 8.190 nan 0.000 0.451 189 W N 0.055 121.512 121.300 0.261 0.000 2.355 189 W HA -0.222 4.437 4.660 -0.001 0.000 0.309 189 W C 2.260 178.916 176.519 0.228 0.000 1.206 189 W CA 1.638 59.227 57.345 0.408 0.000 1.284 189 W CB -0.183 29.661 29.460 0.641 0.000 1.145 189 W HN 0.177 nan 8.180 nan 0.000 0.502 190 L N 1.312 122.906 121.223 0.617 0.000 2.042 190 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 190 L C 2.243 179.224 176.870 0.184 0.000 1.076 190 L CA 2.327 57.336 54.840 0.281 0.000 0.749 190 L CB -0.832 41.196 42.059 -0.052 0.000 0.893 190 L HN 0.311 nan 8.230 nan 0.000 0.432 191 I N -3.947 116.700 120.570 0.129 0.000 3.883 191 I HA 0.355 4.524 4.170 -0.001 0.000 0.326 191 I C 1.147 177.301 176.117 0.062 0.000 1.283 191 I CA 0.209 61.553 61.300 0.073 0.000 1.161 191 I CB -0.696 37.325 38.000 0.036 0.000 1.012 191 I HN 0.116 nan 8.210 nan 0.000 0.421 192 G N 0.580 109.417 108.800 0.061 0.000 2.641 192 G HA2 0.222 4.182 3.960 -0.001 0.000 0.239 192 G HA3 0.222 4.182 3.960 -0.001 0.000 0.239 192 G C 0.511 175.426 174.900 0.025 0.000 1.402 192 G CA 0.071 45.187 45.100 0.027 0.000 1.046 192 G HN 0.101 nan 8.290 nan 0.000 0.565 193 S N -0.269 115.446 115.700 0.025 0.000 2.387 193 S HA -0.120 4.349 4.470 -0.001 0.000 0.230 193 S C 2.174 176.759 174.600 -0.026 0.000 1.035 193 S CA 1.940 60.156 58.200 0.027 0.000 1.014 193 S CB -0.177 63.061 63.200 0.064 0.000 0.836 193 S HN 0.568 nan 8.310 nan 0.000 0.466 194 E N 0.269 120.292 120.200 -0.294 0.000 2.299 194 E HA 0.184 4.533 4.350 -0.001 0.000 0.193 194 E C 1.421 177.517 176.600 -0.840 0.000 0.998 194 E CA 0.617 56.583 56.400 -0.724 0.000 0.851 194 E CB -0.248 28.422 29.700 -1.716 0.000 0.795 194 E HN 0.463 nan 8.360 nan 0.000 0.492 195 G N -0.199 108.355 108.800 -0.410 0.000 3.434 195 G HA2 0.372 4.331 3.960 -0.001 0.000 0.197 195 G HA3 0.372 4.331 3.960 -0.001 0.000 0.197 195 G C 1.051 176.175 174.900 0.374 0.000 1.559 195 G CA -0.002 45.113 45.100 0.025 0.000 0.852 195 G HN 0.164 nan 8.290 nan 0.000 0.682 196 A N -0.792 122.255 122.820 0.378 0.000 2.186 196 A HA 0.325 4.644 4.320 -0.001 0.000 0.219 196 A C 2.111 179.845 177.584 0.249 0.000 1.159 196 A CA 1.897 54.120 52.037 0.309 0.000 0.680 196 A CB -1.063 18.017 19.000 0.133 0.000 0.787 196 A HN 2.293 nan 8.150 nan 0.000 0.467 197 G N -1.179 107.736 108.800 0.191 0.000 2.225 197 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.267 197 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.267 197 G C 0.683 175.633 174.900 0.083 0.000 1.024 197 G CA 0.688 45.864 45.100 0.127 0.000 0.784 197 G HN 0.513 nan 8.290 nan 0.000 0.507 198 I N -0.756 119.856 120.570 0.071 0.000 2.235 198 I HA 0.009 4.178 4.170 -0.001 0.000 0.241 198 I C 1.410 177.542 176.117 0.025 0.000 1.085 198 I CA 0.745 62.071 61.300 0.042 0.000 1.378 198 I CB -0.140 37.879 38.000 0.031 0.000 1.076 198 I HN 0.074 nan 8.210 nan 0.000 0.415 199 V N 3.918 123.842 119.914 0.017 0.000 2.461 199 V HA 0.183 4.302 4.120 -0.001 0.000 0.275 199 V C -1.907 174.194 176.094 0.011 0.000 1.047 199 V CA -1.536 60.763 62.300 -0.001 0.000 0.955 199 V CB 0.482 32.287 31.823 -0.031 0.000 0.988 199 V HN 0.117 nan 8.190 nan 0.000 0.471 200 P HA 0.038 nan 4.420 nan 0.000 0.270 200 P C 0.833 178.164 177.300 0.051 0.000 1.223 200 P CA -0.379 62.742 63.100 0.034 0.000 0.785 200 P CB 1.153 32.876 31.700 0.037 0.000 0.923 201 L N 2.396 123.666 121.223 0.079 0.000 2.043 201 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 201 L C 2.308 179.273 176.870 0.157 0.000 1.075 201 L CA 2.266 57.185 54.840 0.132 0.000 0.752 201 L CB -1.451 40.699 42.059 0.152 0.000 0.891 201 L HN 0.502 nan 8.230 nan 0.000 0.432 202 N N -0.028 118.765 118.700 0.155 0.000 2.084 202 N HA -0.253 4.486 4.740 -0.001 0.000 0.190 202 N C 1.972 177.572 175.510 0.151 0.000 1.030 202 N CA 2.413 55.597 53.050 0.225 0.000 0.849 202 N CB -0.789 37.825 38.487 0.213 0.000 1.012 202 N HN 0.515 nan 8.380 nan 0.000 0.423 203 I N 1.343 121.940 120.570 0.046 0.000 2.252 203 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 203 I C 2.781 178.813 176.117 -0.141 0.000 1.102 203 I CA 1.143 62.391 61.300 -0.087 0.000 1.385 203 I CB -0.336 37.626 38.000 -0.063 0.000 1.064 203 I HN 0.286 nan 8.210 nan 0.000 0.414 204 E N 0.733 120.897 120.200 -0.061 0.000 2.118 204 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 204 E C 1.958 178.537 176.600 -0.034 0.000 0.992 204 E CA 1.827 58.169 56.400 -0.096 0.000 0.804 204 E CB 0.075 29.775 29.700 -0.000 0.000 0.741 204 E HN 0.380 nan 8.360 nan 0.000 0.458 205 T N 1.505 116.111 114.554 0.086 0.000 2.857 205 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 205 T C 1.746 176.481 174.700 0.059 0.000 1.048 205 T CA 1.051 63.261 62.100 0.183 0.000 1.139 205 T CB -0.256 68.751 68.868 0.232 0.000 0.874 205 T HN 0.209 nan 8.240 nan 0.000 0.455 206 L N 1.313 122.362 121.223 -0.289 0.000 2.012 206 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 206 L C 2.050 178.705 176.870 -0.359 0.000 1.073 206 L CA 1.715 56.137 54.840 -0.698 0.000 0.748 206 L CB -0.955 40.333 42.059 -1.286 0.000 0.891 206 L HN 0.230 nan 8.230 nan 0.000 0.431 207 L N -1.664 119.385 121.223 -0.290 0.000 2.017 207 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 207 L C 2.515 179.300 176.870 -0.142 0.000 1.073 207 L CA 1.165 55.850 54.840 -0.259 0.000 0.745 207 L CB -0.773 41.077 42.059 -0.349 0.000 0.894 207 L HN 0.203 nan 8.230 nan 0.000 0.432 208 F N -0.243 119.670 119.950 -0.062 0.000 2.171 208 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 208 F C 2.592 178.469 175.800 0.128 0.000 1.090 208 F CA 1.359 59.379 58.000 0.034 0.000 1.293 208 F CB -0.600 38.504 39.000 0.173 0.000 1.013 208 F HN 0.076 nan 8.300 nan 0.000 0.486 209 M N -0.409 119.380 119.600 0.316 0.000 2.117 209 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 209 M C 1.950 178.319 176.300 0.116 0.000 1.065 209 M CA 1.712 57.160 55.300 0.246 0.000 1.114 209 M CB -0.443 32.272 32.600 0.191 0.000 1.361 209 M HN 0.000 nan 8.290 nan 0.000 0.408 210 V N 1.332 121.265 119.914 0.033 0.000 2.343 210 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 210 V C 2.495 178.612 176.094 0.039 0.000 1.051 210 V CA 1.552 63.852 62.300 0.001 0.000 1.036 210 V CB -0.723 31.056 31.823 -0.073 0.000 0.654 210 V HN 0.519 nan 8.190 nan 0.000 0.451 211 L N -0.457 120.781 121.223 0.026 0.000 2.072 211 L HA -0.127 4.212 4.340 -0.001 0.000 0.205 211 L C 2.393 179.390 176.870 0.212 0.000 1.079 211 L CA 1.435 56.292 54.840 0.028 0.000 0.752 211 L CB -0.699 41.162 42.059 -0.330 0.000 0.906 211 L HN 0.304 nan 8.230 nan 0.000 0.436 212 D N -0.188 120.387 120.400 0.292 0.000 2.097 212 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 212 D C 2.343 178.777 176.300 0.223 0.000 0.989 212 D CA 1.175 55.383 54.000 0.347 0.000 0.827 212 D CB -0.279 40.792 40.800 0.452 0.000 0.966 212 D HN 0.055 nan 8.370 nan 0.000 0.456 213 V N 0.818 120.820 119.914 0.146 0.000 2.295 213 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 213 V C 2.536 178.719 176.094 0.147 0.000 1.049 213 V CA 1.744 64.106 62.300 0.103 0.000 1.024 213 V CB -0.590 31.259 31.823 0.043 0.000 0.648 213 V HN 0.134 nan 8.190 nan 0.000 0.447 214 S N 0.259 116.047 115.700 0.147 0.000 2.359 214 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 214 S C 2.111 176.852 174.600 0.235 0.000 1.035 214 S CA 1.502 59.803 58.200 0.168 0.000 1.018 214 S CB -0.491 62.792 63.200 0.139 0.000 0.876 214 S HN 0.660 nan 8.310 nan 0.000 0.448 215 A N 0.665 123.636 122.820 0.250 0.000 2.119 215 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 215 A C 1.951 179.664 177.584 0.215 0.000 1.153 215 A CA 1.030 53.233 52.037 0.276 0.000 0.692 215 A CB -0.082 19.077 19.000 0.266 0.000 0.799 215 A HN 0.431 nan 8.150 nan 0.000 0.458 216 K N -1.412 119.128 120.400 0.234 0.000 2.267 216 K HA 0.166 4.485 4.320 -0.001 0.000 0.213 216 K C 1.674 178.508 176.600 0.390 0.000 1.060 216 K CA 0.857 57.294 56.287 0.250 0.000 0.935 216 K CB 0.005 32.636 32.500 0.218 0.000 1.096 216 K HN 0.154 nan 8.250 nan 0.000 0.468 217 V N 1.154 121.268 119.914 0.332 0.000 2.488 217 V HA -0.064 4.055 4.120 -0.001 0.000 0.246 217 V C 2.230 178.556 176.094 0.387 0.000 1.046 217 V CA 2.026 64.553 62.300 0.378 0.000 1.053 217 V CB -0.673 31.244 31.823 0.157 0.000 0.679 217 V HN 0.500 nan 8.190 nan 0.000 0.458 218 G N -0.226 108.749 108.800 0.291 0.000 2.453 218 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.215 218 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.215 218 G C 1.565 176.632 174.900 0.278 0.000 1.201 218 G CA 1.130 46.375 45.100 0.242 0.000 0.784 218 G HN 0.433 nan 8.290 nan 0.000 0.545 219 F N 2.424 122.466 119.950 0.153 0.000 2.065 219 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 219 F C 2.645 178.490 175.800 0.075 0.000 1.112 219 F CA 2.043 60.112 58.000 0.116 0.000 1.212 219 F CB -0.573 38.516 39.000 0.148 0.000 0.975 219 F HN 0.133 nan 8.300 nan 0.000 0.476 220 G N 0.640 109.707 108.800 0.446 0.000 2.446 220 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 220 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 220 G C 1.789 176.612 174.900 -0.128 0.000 1.168 220 G CA 1.188 46.320 45.100 0.053 0.000 0.771 220 G HN 0.449 nan 8.290 nan 0.000 0.551 221 L N 0.035 121.403 121.223 0.241 0.000 2.012 221 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 221 L C 2.913 179.810 176.870 0.045 0.000 1.073 221 L CA 0.939 55.919 54.840 0.234 0.000 0.748 221 L CB -0.428 41.798 42.059 0.279 0.000 0.891 221 L HN 0.223 nan 8.230 nan 0.000 0.431 222 I N -0.577 119.984 120.570 -0.015 0.000 2.179 222 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 222 I C 2.512 178.513 176.117 -0.194 0.000 1.088 222 I CA 1.116 62.356 61.300 -0.100 0.000 1.357 222 I CB -0.243 37.670 38.000 -0.144 0.000 1.051 222 I HN 0.223 nan 8.210 nan 0.000 0.409 223 L N 0.811 121.851 121.223 -0.305 0.000 2.027 223 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 223 L C 2.197 178.857 176.870 -0.350 0.000 1.074 223 L CA 1.895 56.513 54.840 -0.371 0.000 0.745 223 L CB -0.435 41.364 42.059 -0.434 0.000 0.898 223 L HN 0.125 nan 8.230 nan 0.000 0.433 224 L N -0.271 120.723 121.223 -0.380 0.000 2.313 224 L HA -0.045 4.295 4.340 -0.001 0.000 0.214 224 L C 2.406 179.184 176.870 -0.153 0.000 1.119 224 L CA 0.927 55.493 54.840 -0.458 0.000 0.809 224 L CB -0.505 41.135 42.059 -0.698 0.000 0.933 224 L HN 0.390 nan 8.230 nan 0.000 0.449 225 R N 0.147 120.613 120.500 -0.057 0.000 2.310 225 R HA 0.081 4.420 4.340 -0.001 0.000 0.202 225 R C 0.816 177.129 176.300 0.021 0.000 0.933 225 R CA 0.178 56.303 56.100 0.042 0.000 1.054 225 R CB -0.185 30.159 30.300 0.074 0.000 0.985 225 R HN 0.252 nan 8.270 nan 0.000 0.489 226 S N 0.548 116.229 115.700 -0.032 0.000 2.687 226 S HA 0.264 4.733 4.470 -0.001 0.000 0.283 226 S C 0.826 175.468 174.600 0.069 0.000 1.170 226 S CA -1.098 57.087 58.200 -0.025 0.000 1.008 226 S CB 1.656 64.795 63.200 -0.100 0.000 1.026 226 S HN 0.439 nan 8.310 nan 0.000 0.541 227 R N 0.748 121.277 120.500 0.049 0.000 2.276 227 R HA 0.236 4.576 4.340 -0.001 0.000 0.196 227 R C 1.855 178.266 176.300 0.184 0.000 0.961 227 R CA 0.686 56.844 56.100 0.097 0.000 1.024 227 R CB -0.799 29.458 30.300 -0.072 0.000 0.940 227 R HN 0.680 nan 8.270 nan 0.000 0.480 228 A N 2.927 125.768 122.820 0.034 0.000 2.070 228 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 228 A C 2.223 179.738 177.584 -0.116 0.000 1.159 228 A CA 1.019 53.032 52.037 -0.039 0.000 0.656 228 A CB -0.590 18.342 19.000 -0.113 0.000 0.800 228 A HN 0.520 nan 8.150 nan 0.000 0.453 229 I N -4.690 115.768 120.570 -0.185 0.000 2.830 229 I HA 0.105 4.274 4.170 -0.001 0.000 0.263 229 I C 0.018 176.047 176.117 -0.145 0.000 1.230 229 I CA -0.041 60.991 61.300 -0.447 0.000 1.480 229 I CB -0.331 37.342 38.000 -0.545 0.000 1.095 229 I HN 0.040 nan 8.210 nan 0.000 0.455 230 F N 2.955 122.906 119.950 0.001 0.000 2.443 230 F HA 0.525 5.052 4.527 -0.000 0.000 0.353 230 F C 1.634 177.476 175.800 0.069 0.000 1.101 230 F CA -0.134 57.901 58.000 0.057 0.000 1.226 230 F CB 0.356 39.373 39.000 0.028 0.000 1.140 230 F HN -0.043 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 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.178 45.100 0.130 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925