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 1q5j_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTALLL 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 0.000 174.679 174.700 -0.035 0.000 1.109 5 T CA 0.000 62.072 62.100 -0.047 0.000 1.349 5 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 6 G N 3.473 112.230 108.800 -0.072 0.000 2.256 6 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.272 6 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.272 6 G C -0.140 174.876 174.900 0.193 0.000 1.076 6 G CA 0.344 45.417 45.100 -0.044 0.000 0.882 6 G HN 0.608 nan 8.290 nan 0.000 0.497 7 R N -0.334 120.293 120.500 0.212 0.000 2.698 7 R HA 0.171 4.510 4.340 -0.001 0.000 0.266 7 R C -1.041 175.450 176.300 0.318 0.000 1.026 7 R CA -0.708 55.530 56.100 0.230 0.000 1.102 7 R CB 0.467 30.895 30.300 0.214 0.000 0.978 7 R HN 0.089 nan 8.270 nan 0.000 0.436 8 P HA -0.223 nan 4.420 nan 0.000 0.218 8 P C 0.749 178.054 177.300 0.008 0.000 1.146 8 P CA 1.248 64.403 63.100 0.093 0.000 0.813 8 P CB 0.144 31.898 31.700 0.090 0.000 0.778 9 E N -0.381 119.896 120.200 0.128 0.000 2.442 9 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 9 E C 1.819 178.445 176.600 0.044 0.000 1.030 9 E CA 0.237 56.737 56.400 0.166 0.000 0.869 9 E CB -1.376 28.493 29.700 0.282 0.000 0.857 9 E HN 0.514 nan 8.360 nan 0.000 0.505 10 W N 1.416 122.726 121.300 0.017 0.000 2.308 10 W HA -0.247 4.412 4.660 -0.001 0.000 0.301 10 W C 1.477 177.943 176.519 -0.089 0.000 1.220 10 W CA 0.707 58.042 57.345 -0.016 0.000 1.240 10 W CB -0.845 28.603 29.460 -0.020 0.000 1.142 10 W HN 0.043 nan 8.180 nan 0.000 0.521 11 I N 0.773 120.614 120.570 -1.215 0.000 2.286 11 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 11 I C 2.255 177.968 176.117 -0.673 0.000 1.115 11 I CA 1.665 62.139 61.300 -1.376 0.000 1.392 11 I CB -0.752 36.210 38.000 -1.729 0.000 1.065 11 I HN 0.026 nan 8.210 nan 0.000 0.418 12 W N -0.958 120.229 121.300 -0.187 0.000 2.402 12 W HA -0.138 4.521 4.660 -0.002 0.000 0.286 12 W C 2.143 178.688 176.519 0.043 0.000 1.221 12 W CA -0.283 57.028 57.345 -0.057 0.000 1.257 12 W CB -0.323 29.123 29.460 -0.023 0.000 1.120 12 W HN 0.098 nan 8.180 nan 0.000 0.551 13 L N 0.444 121.825 121.223 0.264 0.000 2.093 13 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 13 L C 2.492 179.504 176.870 0.237 0.000 1.085 13 L CA 1.992 57.015 54.840 0.305 0.000 0.755 13 L CB -1.611 40.570 42.059 0.203 0.000 0.904 13 L HN -0.004 nan 8.230 nan 0.000 0.435 14 A N -1.328 121.603 122.820 0.186 0.000 1.929 14 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 14 A C 2.318 179.954 177.584 0.088 0.000 1.176 14 A CA 1.155 53.289 52.037 0.162 0.000 0.628 14 A CB -0.583 18.573 19.000 0.260 0.000 0.816 14 A HN 0.356 nan 8.150 nan 0.000 0.444 15 L N -0.778 120.481 121.223 0.059 0.000 2.156 15 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 15 L C 2.477 179.339 176.870 -0.013 0.000 1.095 15 L CA 1.279 56.149 54.840 0.050 0.000 0.770 15 L CB -0.520 41.610 42.059 0.119 0.000 0.914 15 L HN 0.472 nan 8.230 nan 0.000 0.439 16 G N -1.316 107.417 108.800 -0.112 0.000 2.403 16 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 16 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 16 G C 1.442 176.079 174.900 -0.439 0.000 1.154 16 G CA 1.016 45.797 45.100 -0.532 0.000 0.784 16 G HN 0.313 nan 8.290 nan 0.000 0.538 17 T N 1.817 116.278 114.554 -0.155 0.000 2.708 17 T HA 0.010 4.359 4.350 -0.001 0.000 0.266 17 T C 2.841 177.677 174.700 0.226 0.000 1.037 17 T CA 1.515 63.640 62.100 0.041 0.000 1.146 17 T CB -0.416 68.453 68.868 0.002 0.000 0.865 17 T HN 0.348 nan 8.240 nan 0.000 0.435 18 A N 1.414 124.311 122.820 0.129 0.000 1.883 18 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 18 A C 2.339 179.965 177.584 0.071 0.000 1.186 18 A CA 1.367 53.477 52.037 0.123 0.000 0.624 18 A CB -0.938 18.106 19.000 0.074 0.000 0.822 18 A HN 0.477 nan 8.150 nan 0.000 0.444 19 L N -1.206 120.030 121.223 0.021 0.000 2.056 19 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 19 L C 2.816 179.681 176.870 -0.008 0.000 1.078 19 L CA 0.996 55.831 54.840 -0.008 0.000 0.749 19 L CB -0.530 41.515 42.059 -0.024 0.000 0.901 19 L HN 0.326 nan 8.230 nan 0.000 0.433 20 M N -0.218 119.400 119.600 0.031 0.000 2.132 20 M HA -0.076 4.403 4.480 -0.001 0.000 0.263 20 M C 2.399 178.723 176.300 0.039 0.000 1.065 20 M CA 1.777 57.128 55.300 0.084 0.000 1.122 20 M CB -1.744 30.966 32.600 0.183 0.000 1.365 20 M HN 0.300 nan 8.290 nan 0.000 0.411 21 G N 0.413 109.248 108.800 0.058 0.000 2.433 21 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.216 21 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.216 21 G C 1.697 176.450 174.900 -0.245 0.000 1.186 21 G CA 0.500 45.377 45.100 -0.372 0.000 0.779 21 G HN 0.392 nan 8.290 nan 0.000 0.543 22 L N 0.809 121.957 121.223 -0.125 0.000 2.046 22 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 22 L C 3.200 179.979 176.870 -0.153 0.000 1.077 22 L CA 1.082 55.856 54.840 -0.111 0.000 0.747 22 L CB -0.776 41.237 42.059 -0.076 0.000 0.896 22 L HN 0.340 nan 8.230 nan 0.000 0.432 23 G N -0.826 107.852 108.800 -0.204 0.000 2.422 23 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 23 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 23 G C 1.567 176.112 174.900 -0.592 0.000 1.146 23 G CA 1.301 46.140 45.100 -0.435 0.000 0.769 23 G HN 0.293 nan 8.290 nan 0.000 0.547 24 T N 1.472 115.867 114.554 -0.265 0.000 2.674 24 T HA -0.045 4.305 4.350 -0.001 0.000 0.265 24 T C 2.437 177.099 174.700 -0.064 0.000 1.039 24 T CA 1.031 63.063 62.100 -0.114 0.000 1.150 24 T CB -0.280 68.522 68.868 -0.110 0.000 0.864 24 T HN 0.161 nan 8.240 nan 0.000 0.427 25 L N -0.281 120.887 121.223 -0.092 0.000 2.042 25 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 25 L C 2.462 179.365 176.870 0.055 0.000 1.076 25 L CA 1.624 56.448 54.840 -0.027 0.000 0.749 25 L CB -0.645 41.388 42.059 -0.044 0.000 0.893 25 L HN 0.271 nan 8.230 nan 0.000 0.432 26 Y N 0.106 120.354 120.300 -0.086 0.000 2.242 26 Y HA -0.238 4.311 4.550 -0.002 0.000 0.291 26 Y C 2.320 178.344 175.900 0.206 0.000 1.137 26 Y CA 1.134 59.236 58.100 0.003 0.000 1.181 26 Y CB -0.238 38.182 38.460 -0.066 0.000 0.989 26 Y HN -0.035 nan 8.280 nan 0.000 0.527 27 F N -0.381 119.580 119.950 0.018 0.000 2.113 27 F HA -0.198 4.329 4.527 -0.002 0.000 0.297 27 F C 2.538 178.350 175.800 0.021 0.000 1.103 27 F CA 0.831 58.853 58.000 0.036 0.000 1.248 27 F CB -1.405 37.681 39.000 0.143 0.000 0.999 27 F HN 0.114 nan 8.300 nan 0.000 0.475 28 L N -0.174 121.174 121.223 0.208 0.000 1.971 28 L HA -0.255 4.084 4.340 -0.001 0.000 0.215 28 L C 2.402 179.265 176.870 -0.010 0.000 1.072 28 L CA 1.627 56.518 54.840 0.086 0.000 0.758 28 L CB -0.565 41.525 42.059 0.051 0.000 0.889 28 L HN -0.043 nan 8.230 nan 0.000 0.433 29 V N 0.212 120.115 119.914 -0.018 0.000 2.282 29 V HA -0.368 3.752 4.120 -0.001 0.000 0.249 29 V C 2.581 178.596 176.094 -0.133 0.000 1.057 29 V CA 2.381 64.650 62.300 -0.052 0.000 1.032 29 V CB -0.683 31.139 31.823 -0.003 0.000 0.645 29 V HN 0.488 nan 8.190 nan 0.000 0.447 30 K N -0.001 120.277 120.400 -0.205 0.000 2.097 30 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 30 K C 2.128 178.344 176.600 -0.640 0.000 1.050 30 K CA 1.455 57.552 56.287 -0.316 0.000 0.938 30 K CB -0.489 31.836 32.500 -0.293 0.000 0.718 30 K HN 0.517 nan 8.250 nan 0.000 0.442 31 G N 0.471 108.854 108.800 -0.694 0.000 2.421 31 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 31 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 31 G C 1.285 175.921 174.900 -0.440 0.000 1.143 31 G CA 0.348 44.874 45.100 -0.957 0.000 0.784 31 G HN 0.215 nan 8.290 nan 0.000 0.541 32 M N 1.119 120.572 119.600 -0.244 0.000 2.618 32 M HA 0.163 4.642 4.480 -0.001 0.000 0.240 32 M C 2.317 178.540 176.300 -0.128 0.000 1.123 32 M CA 0.531 55.745 55.300 -0.143 0.000 1.060 32 M CB 0.584 33.135 32.600 -0.082 0.000 1.535 32 M HN 0.269 nan 8.290 nan 0.000 0.507 33 G N -0.107 108.592 108.800 -0.168 0.000 2.796 33 G HA2 0.172 4.131 3.960 -0.001 0.000 0.210 33 G HA3 0.172 4.131 3.960 -0.001 0.000 0.210 33 G C 0.476 175.314 174.900 -0.102 0.000 1.146 33 G CA -0.099 44.935 45.100 -0.110 0.000 0.779 33 G HN 0.180 nan 8.290 nan 0.000 0.535 34 V N 1.919 121.730 119.914 -0.171 0.000 2.583 34 V HA 0.251 4.370 4.120 -0.001 0.000 0.287 34 V C 1.494 177.551 176.094 -0.061 0.000 1.051 34 V CA 0.670 62.902 62.300 -0.112 0.000 1.010 34 V CB 1.609 33.311 31.823 -0.203 0.000 0.988 34 V HN 0.391 nan 8.190 nan 0.000 0.478 35 S N 1.844 117.542 115.700 -0.004 0.000 2.483 35 S HA 0.035 4.504 4.470 -0.001 0.000 0.221 35 S C 0.626 175.236 174.600 0.017 0.000 1.030 35 S CA -0.055 58.149 58.200 0.007 0.000 0.925 35 S CB -0.139 63.077 63.200 0.026 0.000 0.795 35 S HN 0.783 nan 8.310 nan 0.000 0.511 36 D N 3.603 124.025 120.400 0.037 0.000 2.493 36 D HA 0.193 4.832 4.640 -0.001 0.000 0.240 36 D C -1.625 174.673 176.300 -0.005 0.000 1.142 36 D CA -1.376 52.646 54.000 0.036 0.000 0.872 36 D CB 1.043 41.871 40.800 0.048 0.000 1.173 36 D HN 0.018 nan 8.370 nan 0.000 0.467 37 P HA -0.089 nan 4.420 nan 0.000 0.214 37 P C 0.596 177.884 177.300 -0.020 0.000 1.162 37 P CA 0.951 64.046 63.100 -0.007 0.000 0.879 37 P CB 0.218 31.917 31.700 -0.001 0.000 0.786 38 D N -0.911 119.485 120.400 -0.008 0.000 2.097 38 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 38 D C 2.041 178.371 176.300 0.050 0.000 0.989 38 D CA 1.547 55.548 54.000 0.001 0.000 0.827 38 D CB -0.841 40.007 40.800 0.081 0.000 0.966 38 D HN -0.020 nan 8.370 nan 0.000 0.456 39 A N 0.650 123.453 122.820 -0.028 0.000 1.940 39 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 39 A C 2.035 179.715 177.584 0.159 0.000 1.176 39 A CA 1.340 53.345 52.037 -0.053 0.000 0.631 39 A CB -0.318 18.437 19.000 -0.408 0.000 0.814 39 A HN 0.003 nan 8.150 nan 0.000 0.446 40 K N -0.105 120.335 120.400 0.067 0.000 2.097 40 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 40 K C 2.025 178.663 176.600 0.064 0.000 1.049 40 K CA 1.706 58.036 56.287 0.072 0.000 0.933 40 K CB -0.302 32.200 32.500 0.004 0.000 0.717 40 K HN 0.627 nan 8.250 nan 0.000 0.442 41 K N -0.186 120.197 120.400 -0.030 0.000 1.980 41 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 41 K C 2.137 178.620 176.600 -0.194 0.000 1.043 41 K CA 1.202 57.400 56.287 -0.148 0.000 0.938 41 K CB -0.195 32.141 32.500 -0.273 0.000 0.724 41 K HN -0.098 nan 8.250 nan 0.000 0.438 42 F N 0.139 120.058 119.950 -0.051 0.000 2.192 42 F HA -0.216 4.310 4.527 -0.001 0.000 0.301 42 F C 2.082 177.804 175.800 -0.130 0.000 1.079 42 F CA 1.190 59.129 58.000 -0.101 0.000 1.303 42 F CB -0.711 38.172 39.000 -0.195 0.000 1.024 42 F HN 0.147 nan 8.300 nan 0.000 0.494 43 Y N -0.303 120.041 120.300 0.074 0.000 2.293 43 Y HA -0.131 4.418 4.550 -0.002 0.000 0.291 43 Y C 2.434 178.343 175.900 0.014 0.000 1.137 43 Y CA 0.972 59.068 58.100 -0.006 0.000 1.202 43 Y CB -0.843 37.594 38.460 -0.038 0.000 0.990 43 Y HN 0.021 nan 8.280 nan 0.000 0.537 44 A N -0.364 122.556 122.820 0.167 0.000 1.929 44 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 44 A C 2.189 179.830 177.584 0.095 0.000 1.176 44 A CA 1.352 53.453 52.037 0.108 0.000 0.628 44 A CB -0.826 18.207 19.000 0.056 0.000 0.816 44 A HN 0.432 nan 8.150 nan 0.000 0.444 45 I N -0.404 120.211 120.570 0.076 0.000 2.202 45 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 45 I C 2.419 178.608 176.117 0.120 0.000 1.091 45 I CA 1.718 63.069 61.300 0.085 0.000 1.368 45 I CB -0.612 37.431 38.000 0.071 0.000 1.058 45 I HN 0.214 nan 8.210 nan 0.000 0.410 46 T N -0.284 114.336 114.554 0.110 0.000 2.915 46 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 46 T C 1.819 176.637 174.700 0.198 0.000 1.071 46 T CA 1.686 63.842 62.100 0.094 0.000 1.132 46 T CB -0.280 68.525 68.868 -0.105 0.000 0.878 46 T HN 0.356 nan 8.240 nan 0.000 0.479 47 T N 2.027 116.720 114.554 0.231 0.000 2.978 47 T HA 0.104 4.453 4.350 -0.001 0.000 0.262 47 T C 1.794 176.649 174.700 0.258 0.000 1.063 47 T CA 0.259 62.576 62.100 0.362 0.000 1.140 47 T CB -0.276 68.770 68.868 0.298 0.000 0.886 47 T HN 0.125 nan 8.240 nan 0.000 0.470 48 L N 1.742 123.076 121.223 0.185 0.000 2.131 48 L HA 0.012 4.351 4.340 -0.001 0.000 0.210 48 L C 2.272 179.242 176.870 0.166 0.000 1.092 48 L CA 1.299 56.226 54.840 0.144 0.000 0.759 48 L CB -0.830 41.294 42.059 0.107 0.000 0.903 48 L HN 0.050 nan 8.230 nan 0.000 0.435 49 V N 1.528 121.558 119.914 0.194 0.000 2.233 49 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 49 V C -0.228 176.002 176.094 0.225 0.000 1.050 49 V CA 2.467 64.888 62.300 0.202 0.000 1.010 49 V CB -1.932 30.005 31.823 0.190 0.000 0.637 49 V HN 0.424 nan 8.190 nan 0.000 0.444 50 P HA -0.032 nan 4.420 nan 0.000 0.229 50 P C 1.415 178.845 177.300 0.216 0.000 1.160 50 P CA 1.685 64.920 63.100 0.225 0.000 0.777 50 P CB 0.097 31.910 31.700 0.189 0.000 0.814 51 A N 0.431 123.364 122.820 0.188 0.000 1.898 51 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 51 A C 2.283 180.002 177.584 0.225 0.000 1.181 51 A CA 1.196 53.335 52.037 0.169 0.000 0.620 51 A CB -1.435 17.636 19.000 0.118 0.000 0.819 51 A HN 0.108 nan 8.150 nan 0.000 0.442 52 I N -0.228 120.455 120.570 0.188 0.000 2.202 52 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 52 I C 2.958 179.195 176.117 0.199 0.000 1.091 52 I CA 0.963 62.362 61.300 0.166 0.000 1.368 52 I CB -0.345 37.751 38.000 0.159 0.000 1.058 52 I HN 0.324 nan 8.210 nan 0.000 0.410 53 A N 0.796 123.764 122.820 0.248 0.000 1.908 53 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 53 A C 2.266 180.066 177.584 0.359 0.000 1.181 53 A CA 1.697 53.918 52.037 0.306 0.000 0.627 53 A CB -1.058 18.146 19.000 0.342 0.000 0.818 53 A HN 0.484 nan 8.150 nan 0.000 0.445 54 F N 1.947 121.998 119.950 0.168 0.000 2.102 54 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 54 F C 2.748 178.618 175.800 0.116 0.000 1.105 54 F CA 2.571 60.650 58.000 0.132 0.000 1.239 54 F CB -0.748 38.296 39.000 0.074 0.000 0.991 54 F HN 0.348 nan 8.300 nan 0.000 0.474 55 T N -1.339 113.275 114.554 0.100 0.000 2.746 55 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 55 T C 1.931 176.554 174.700 -0.127 0.000 1.039 55 T CA 1.601 63.664 62.100 -0.061 0.000 1.142 55 T CB -0.470 68.431 68.868 0.054 0.000 0.866 55 T HN 0.228 nan 8.240 nan 0.000 0.444 56 M N -0.214 119.347 119.600 -0.065 0.000 2.200 56 M HA 0.131 4.610 4.480 -0.001 0.000 0.265 56 M C 2.154 178.323 176.300 -0.218 0.000 1.066 56 M CA 1.142 56.349 55.300 -0.155 0.000 1.127 56 M CB -1.278 31.217 32.600 -0.175 0.000 1.379 56 M HN 0.305 nan 8.290 nan 0.000 0.420 57 Y N 0.491 120.686 120.300 -0.175 0.000 2.200 57 Y HA -0.135 4.414 4.550 -0.001 0.000 0.290 57 Y C 2.444 178.223 175.900 -0.203 0.000 1.137 57 Y CA 1.331 59.331 58.100 -0.167 0.000 1.163 57 Y CB -0.365 38.035 38.460 -0.101 0.000 0.988 57 Y HN 0.100 nan 8.280 nan 0.000 0.518 58 L N -1.164 119.955 121.223 -0.173 0.000 2.012 58 L HA -0.290 4.049 4.340 -0.001 0.000 0.210 58 L C 2.357 179.146 176.870 -0.135 0.000 1.073 58 L CA 1.708 56.396 54.840 -0.254 0.000 0.748 58 L CB -0.443 41.293 42.059 -0.538 0.000 0.891 58 L HN 0.154 nan 8.230 nan 0.000 0.431 59 S N -0.265 115.350 115.700 -0.141 0.000 2.359 59 S HA -0.227 4.242 4.470 -0.001 0.000 0.224 59 S C 1.871 176.479 174.600 0.013 0.000 1.035 59 S CA 1.819 59.973 58.200 -0.076 0.000 1.018 59 S CB -0.241 62.877 63.200 -0.138 0.000 0.876 59 S HN 0.387 nan 8.310 nan 0.000 0.448 60 M N 0.399 119.952 119.600 -0.078 0.000 2.117 60 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 60 M C 2.244 178.561 176.300 0.028 0.000 1.065 60 M CA 1.108 56.377 55.300 -0.051 0.000 1.114 60 M CB -0.534 31.893 32.600 -0.290 0.000 1.361 60 M HN 0.271 nan 8.290 nan 0.000 0.408 61 L N 0.770 122.002 121.223 0.015 0.000 2.079 61 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 61 L C 1.810 178.716 176.870 0.059 0.000 1.081 61 L CA 1.821 56.703 54.840 0.071 0.000 0.752 61 L CB -0.433 41.668 42.059 0.069 0.000 0.896 61 L HN 0.278 nan 8.230 nan 0.000 0.433 62 L N -0.852 120.408 121.223 0.061 0.000 2.612 62 L HA 0.237 4.576 4.340 -0.001 0.000 0.230 62 L C 1.413 178.355 176.870 0.119 0.000 1.140 62 L CA 0.581 55.474 54.840 0.089 0.000 0.896 62 L CB -0.533 41.592 42.059 0.109 0.000 1.065 62 L HN 0.594 nan 8.230 nan 0.000 0.447 63 G N -1.671 107.174 108.800 0.075 0.000 2.179 63 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 63 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 63 G C -0.078 174.672 174.900 -0.250 0.000 0.990 63 G CA -0.525 44.529 45.100 -0.077 0.000 0.646 63 G HN 0.200 nan 8.290 nan 0.000 0.517 64 Y N -0.440 119.831 120.300 -0.047 0.000 2.545 64 Y HA 0.513 5.062 4.550 -0.001 0.000 0.324 64 Y C 1.691 177.447 175.900 -0.240 0.000 1.220 64 Y CA 0.287 58.324 58.100 -0.106 0.000 1.290 64 Y CB 1.241 39.632 38.460 -0.116 0.000 1.355 64 Y HN 0.952 nan 8.280 nan 0.000 0.516 65 G N 0.430 109.001 108.800 -0.382 0.000 2.168 65 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.257 65 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.257 65 G C -0.786 173.713 174.900 -0.667 0.000 0.997 65 G CA 0.293 44.714 45.100 -1.131 0.000 0.708 65 G HN 0.480 nan 8.290 nan 0.000 0.520 66 L N 0.689 121.759 121.223 -0.254 0.000 2.333 66 L HA 0.893 5.232 4.340 -0.001 0.000 0.280 66 L C -0.128 176.760 176.870 0.029 0.000 1.004 66 L CA -0.082 54.619 54.840 -0.232 0.000 0.820 66 L CB 2.375 44.184 42.059 -0.416 0.000 1.247 66 L HN 0.188 nan 8.230 nan 0.000 0.416 67 T N 5.585 120.191 114.554 0.086 0.000 2.912 67 T HA 0.552 4.901 4.350 -0.001 0.000 0.299 67 T C -0.807 173.889 174.700 -0.007 0.000 1.052 67 T CA -0.708 61.448 62.100 0.094 0.000 0.996 67 T CB 0.861 69.833 68.868 0.174 0.000 1.070 67 T HN 0.509 nan 8.240 nan 0.000 0.465 68 M N 4.731 124.311 119.600 -0.034 0.000 2.151 68 M HA 0.353 4.833 4.480 -0.001 0.000 0.349 68 M C -0.582 175.691 176.300 -0.045 0.000 1.284 68 M CA -0.472 54.790 55.300 -0.063 0.000 1.173 68 M CB 0.253 32.807 32.600 -0.075 0.000 1.469 68 M HN 0.274 nan 8.290 nan 0.000 0.439 69 V N 7.216 127.115 119.914 -0.025 0.000 2.427 69 V HA 0.471 4.590 4.120 -0.001 0.000 0.286 69 V C -1.976 174.099 176.094 -0.030 0.000 1.034 69 V CA -1.356 60.963 62.300 0.033 0.000 0.893 69 V CB 1.759 33.672 31.823 0.150 0.000 0.982 69 V HN 0.582 nan 8.190 nan 0.000 0.452 70 P HA 0.619 nan 4.420 nan 0.000 0.296 70 P C -1.221 176.095 177.300 0.027 0.000 1.306 70 P CA -0.206 62.837 63.100 -0.094 0.000 0.818 70 P CB 1.206 32.874 31.700 -0.053 0.000 0.969 71 F N -2.031 117.809 119.950 -0.183 0.000 2.843 71 F HA 0.491 5.018 4.527 -0.001 0.000 0.323 71 F C 0.431 176.038 175.800 -0.323 0.000 1.142 71 F CA -0.193 57.651 58.000 -0.261 0.000 0.925 71 F CB -0.145 38.625 39.000 -0.382 0.000 1.277 71 F HN 0.567 nan 8.300 nan 0.000 0.446 72 G N 0.256 109.032 108.800 -0.039 0.000 2.166 72 G HA2 0.236 4.195 3.960 -0.001 0.000 0.260 72 G HA3 0.236 4.195 3.960 -0.001 0.000 0.260 72 G C 1.567 176.459 174.900 -0.015 0.000 0.986 72 G CA 1.302 46.437 45.100 0.058 0.000 0.683 72 G HN 3.009 nan 8.290 nan 0.000 0.527 73 G N -1.813 106.954 108.800 -0.056 0.000 2.148 73 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.254 73 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.254 73 G C -0.003 174.826 174.900 -0.118 0.000 0.981 73 G CA 1.137 46.203 45.100 -0.057 0.000 0.670 73 G HN 1.086 nan 8.290 nan 0.000 0.528 74 E N -0.925 119.138 120.200 -0.229 0.000 2.359 74 E HA 0.554 4.904 4.350 -0.001 0.000 0.266 74 E C -0.585 175.822 176.600 -0.322 0.000 0.920 74 E CA -1.068 55.176 56.400 -0.259 0.000 0.788 74 E CB 1.018 30.540 29.700 -0.297 0.000 1.279 74 E HN 0.059 nan 8.360 nan 0.000 0.438 75 Q N 1.260 120.914 119.800 -0.244 0.000 2.503 75 Q HA 0.263 4.602 4.340 -0.001 0.000 0.227 75 Q C -1.285 174.559 176.000 -0.259 0.000 1.109 75 Q CA -0.132 55.540 55.803 -0.218 0.000 0.922 75 Q CB -0.282 28.373 28.738 -0.138 0.000 1.249 75 Q HN 0.296 nan 8.270 nan 0.000 0.530 76 N N 4.064 122.540 118.700 -0.373 0.000 2.444 76 N HA 0.275 5.015 4.740 -0.001 0.000 0.271 76 N C -2.474 172.938 175.510 -0.162 0.000 1.069 76 N CA -1.421 51.425 53.050 -0.339 0.000 0.965 76 N CB 0.912 39.020 38.487 -0.632 0.000 1.092 76 N HN 0.276 nan 8.380 nan 0.000 0.476 77 P HA 0.126 nan 4.420 nan 0.000 0.279 77 P C -0.887 176.347 177.300 -0.110 0.000 1.318 77 P CA 0.078 63.093 63.100 -0.142 0.000 0.819 77 P CB 0.421 32.033 31.700 -0.147 0.000 0.927 78 I N 5.109 125.633 120.570 -0.075 0.000 2.355 78 I HA 0.209 4.378 4.170 -0.001 0.000 0.288 78 I C 0.151 176.283 176.117 0.024 0.000 0.999 78 I CA -1.241 60.080 61.300 0.034 0.000 1.163 78 I CB 0.596 38.666 38.000 0.117 0.000 1.316 78 I HN 0.272 nan 8.210 nan 0.000 0.454 79 Y N 6.319 126.672 120.300 0.089 0.000 2.600 79 Y HA 0.064 4.614 4.550 -0.001 0.000 0.351 79 Y C 1.201 177.126 175.900 0.041 0.000 1.042 79 Y CA -0.235 57.850 58.100 -0.025 0.000 1.333 79 Y CB 0.449 38.840 38.460 -0.116 0.000 1.172 79 Y HN 0.627 nan 8.280 nan 0.000 0.517 80 W N 1.157 122.549 121.300 0.152 0.000 2.863 80 W HA 0.143 4.802 4.660 -0.001 0.000 0.258 80 W C 1.083 177.661 176.519 0.099 0.000 1.298 80 W CA 0.763 58.223 57.345 0.191 0.000 1.451 80 W CB -0.763 28.744 29.460 0.079 0.000 1.107 80 W HN 0.555 nan 8.180 nan 0.000 0.641 81 A N 2.132 124.617 122.820 -0.558 0.000 2.076 81 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 81 A C 2.177 179.497 177.584 -0.440 0.000 1.160 81 A CA 1.534 53.203 52.037 -0.613 0.000 0.653 81 A CB -0.759 17.854 19.000 -0.645 0.000 0.801 81 A HN 0.340 nan 8.150 nan 0.000 0.455 82 R N -1.645 118.504 120.500 -0.585 0.000 2.091 82 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 82 R C 1.826 177.322 176.300 -1.340 0.000 1.136 82 R CA 1.969 57.358 56.100 -1.185 0.000 0.959 82 R CB -0.507 28.807 30.300 -1.643 0.000 0.856 82 R HN 0.735 nan 8.270 nan 0.000 0.437 83 Y N -0.091 119.851 120.300 -0.597 0.000 2.439 83 Y HA -0.025 4.525 4.550 -0.001 0.000 0.292 83 Y C 2.378 178.191 175.900 -0.145 0.000 1.130 83 Y CA 0.642 58.577 58.100 -0.275 0.000 1.254 83 Y CB -0.225 38.204 38.460 -0.052 0.000 1.000 83 Y HN 0.116 nan 8.280 nan 0.000 0.554 84 A N -0.295 122.554 122.820 0.049 0.000 2.014 84 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 84 A C 1.929 179.598 177.584 0.142 0.000 1.163 84 A CA 1.658 53.780 52.037 0.141 0.000 0.652 84 A CB -0.427 18.697 19.000 0.207 0.000 0.808 84 A HN 0.420 nan 8.150 nan 0.000 0.449 85 D N -0.941 119.423 120.400 -0.061 0.000 2.165 85 D HA -0.136 4.503 4.640 -0.001 0.000 0.213 85 D C 1.718 178.090 176.300 0.119 0.000 0.983 85 D CA 1.031 55.035 54.000 0.006 0.000 0.881 85 D CB -0.360 40.306 40.800 -0.222 0.000 1.028 85 D HN 0.470 nan 8.370 nan 0.000 0.457 86 W N 1.144 122.380 121.300 -0.107 0.000 2.331 86 W HA -0.126 4.533 4.660 -0.001 0.000 0.291 86 W C 2.307 178.713 176.519 -0.188 0.000 1.214 86 W CA 0.096 57.326 57.345 -0.191 0.000 1.228 86 W CB -1.521 27.742 29.460 -0.328 0.000 1.135 86 W HN 0.145 nan 8.180 nan 0.000 0.537 87 L N -0.382 120.819 121.223 -0.038 0.000 2.081 87 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 87 L C 2.009 178.639 176.870 -0.400 0.000 1.080 87 L CA 2.048 56.705 54.840 -0.305 0.000 0.754 87 L CB -0.878 40.824 42.059 -0.595 0.000 0.893 87 L HN -0.167 nan 8.230 nan 0.000 0.433 88 F N -1.599 118.410 119.950 0.098 0.000 2.437 88 F HA 0.065 4.592 4.527 -0.001 0.000 0.288 88 F C 2.526 178.380 175.800 0.090 0.000 1.085 88 F CA 0.933 58.985 58.000 0.087 0.000 1.430 88 F CB -1.439 37.608 39.000 0.079 0.000 1.120 88 F HN 0.108 nan 8.300 nan 0.000 0.556 89 T N -2.169 112.542 114.554 0.262 0.000 2.737 89 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 89 T C 2.089 176.850 174.700 0.103 0.000 1.038 89 T CA 1.812 64.023 62.100 0.185 0.000 1.144 89 T CB -1.275 67.712 68.868 0.199 0.000 0.866 89 T HN 0.345 nan 8.240 nan 0.000 0.434 90 T N 1.186 115.757 114.554 0.030 0.000 2.746 90 T HA 0.061 4.410 4.350 -0.001 0.000 0.267 90 T C 2.361 177.171 174.700 0.184 0.000 1.039 90 T CA 1.226 63.331 62.100 0.009 0.000 1.142 90 T CB -1.024 67.694 68.868 -0.249 0.000 0.866 90 T HN 0.536 nan 8.240 nan 0.000 0.444 91 A N 1.575 124.474 122.820 0.132 0.000 1.933 91 A HA 0.159 4.479 4.320 -0.001 0.000 0.218 91 A C 2.472 180.141 177.584 0.142 0.000 1.175 91 A CA 1.321 53.442 52.037 0.140 0.000 0.628 91 A CB -0.923 18.146 19.000 0.114 0.000 0.814 91 A HN 0.539 nan 8.150 nan 0.000 0.444 92 L N -0.731 120.578 121.223 0.143 0.000 2.056 92 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 92 L C 2.573 179.506 176.870 0.105 0.000 1.078 92 L CA 0.996 55.913 54.840 0.128 0.000 0.749 92 L CB -0.518 41.624 42.059 0.138 0.000 0.901 92 L HN 0.376 nan 8.230 nan 0.000 0.433 93 L N -0.972 120.288 121.223 0.061 0.000 2.012 93 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 93 L C 2.541 179.446 176.870 0.057 0.000 1.073 93 L CA 0.919 55.717 54.840 -0.071 0.000 0.748 93 L CB -0.499 41.465 42.059 -0.158 0.000 0.891 93 L HN 0.224 nan 8.230 nan 0.000 0.431 94 L N -0.673 120.612 121.223 0.104 0.000 2.079 94 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 94 L C 2.353 179.327 176.870 0.172 0.000 1.081 94 L CA 1.560 56.455 54.840 0.092 0.000 0.752 94 L CB -0.909 41.203 42.059 0.089 0.000 0.896 94 L HN 0.196 nan 8.230 nan 0.000 0.433 95 L N -0.820 120.499 121.223 0.160 0.000 2.056 95 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 95 L C 2.158 179.142 176.870 0.191 0.000 1.078 95 L CA 1.697 56.630 54.840 0.154 0.000 0.749 95 L CB -0.827 41.296 42.059 0.106 0.000 0.901 95 L HN 0.241 nan 8.230 nan 0.000 0.433 96 D N -0.395 120.152 120.400 0.245 0.000 2.106 96 D HA -0.216 4.423 4.640 -0.001 0.000 0.191 96 D C 2.298 178.867 176.300 0.448 0.000 0.997 96 D CA 1.823 56.059 54.000 0.393 0.000 0.834 96 D CB -0.187 40.907 40.800 0.490 0.000 0.956 96 D HN 0.367 nan 8.370 nan 0.000 0.448 97 L N 0.432 121.915 121.223 0.434 0.000 2.083 97 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 97 L C 2.568 179.662 176.870 0.373 0.000 1.083 97 L CA 1.082 56.194 54.840 0.454 0.000 0.752 97 L CB -0.391 41.974 42.059 0.510 0.000 0.899 97 L HN -0.021 nan 8.230 nan 0.000 0.433 98 A N 0.296 123.378 122.820 0.437 0.000 1.877 98 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 98 A C 2.219 179.771 177.584 -0.052 0.000 1.186 98 A CA 1.365 53.507 52.037 0.175 0.000 0.620 98 A CB -0.715 18.450 19.000 0.276 0.000 0.822 98 A HN 0.359 nan 8.150 nan 0.000 0.443 99 L N -1.107 120.158 121.223 0.070 0.000 2.131 99 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 99 L C 2.510 179.478 176.870 0.164 0.000 1.092 99 L CA 0.673 55.534 54.840 0.035 0.000 0.759 99 L CB -0.528 41.463 42.059 -0.113 0.000 0.903 99 L HN 0.367 nan 8.230 nan 0.000 0.435 100 L N 0.146 121.509 121.223 0.233 0.000 2.017 100 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 100 L C 2.212 179.022 176.870 -0.100 0.000 1.073 100 L CA 1.762 56.672 54.840 0.117 0.000 0.745 100 L CB -0.261 41.822 42.059 0.040 0.000 0.894 100 L HN 0.212 nan 8.230 nan 0.000 0.432 101 V N -3.636 116.089 119.914 -0.316 0.000 3.633 101 V HA 0.221 4.341 4.120 -0.001 0.000 0.283 101 V C 0.767 176.649 176.094 -0.352 0.000 1.305 101 V CA 0.600 62.636 62.300 -0.440 0.000 1.153 101 V CB -0.833 30.507 31.823 -0.805 0.000 0.950 101 V HN 0.613 nan 8.190 nan 0.000 0.432 102 D N 0.209 120.460 120.400 -0.248 0.000 2.800 102 D HA -0.165 4.475 4.640 -0.001 0.000 0.232 102 D C 0.471 176.622 176.300 -0.248 0.000 1.137 102 D CA 0.799 54.687 54.000 -0.186 0.000 0.718 102 D CB -1.180 39.540 40.800 -0.133 0.000 1.084 102 D HN 1.210 nan 8.370 nan 0.000 0.432 103 A N 0.576 123.164 122.820 -0.386 0.000 2.555 103 A HA 0.260 4.579 4.320 -0.001 0.000 0.233 103 A C 0.578 178.057 177.584 -0.174 0.000 1.060 103 A CA 0.625 52.414 52.037 -0.414 0.000 0.759 103 A CB 0.358 18.978 19.000 -0.634 0.000 0.995 103 A HN 0.372 nan 8.150 nan 0.000 0.506 104 D N 0.906 121.242 120.400 -0.106 0.000 2.339 104 D HA 0.063 4.703 4.640 -0.001 0.000 0.245 104 D C 1.042 177.343 176.300 0.001 0.000 1.115 104 D CA -0.060 53.916 54.000 -0.040 0.000 0.917 104 D CB 0.905 41.693 40.800 -0.019 0.000 1.192 104 D HN 0.745 nan 8.370 nan 0.000 0.428 105 Q N 1.501 121.304 119.800 0.006 0.000 2.112 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.206 105 Q C 1.959 177.987 176.000 0.046 0.000 0.987 105 Q CA 2.008 57.825 55.803 0.024 0.000 0.858 105 Q CB -0.309 28.438 28.738 0.015 0.000 0.905 105 Q HN 0.737 nan 8.270 nan 0.000 0.420 106 G N -0.742 108.085 108.800 0.045 0.000 2.440 106 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 106 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 106 G C 1.335 176.291 174.900 0.094 0.000 1.154 106 G CA 1.300 46.437 45.100 0.061 0.000 0.767 106 G HN 0.383 nan 8.290 nan 0.000 0.552 107 T N 1.488 116.106 114.554 0.107 0.000 2.674 107 T HA -0.079 4.271 4.350 -0.001 0.000 0.265 107 T C 2.386 177.198 174.700 0.187 0.000 1.039 107 T CA 1.140 63.341 62.100 0.169 0.000 1.150 107 T CB -0.215 68.771 68.868 0.196 0.000 0.864 107 T HN 0.247 nan 8.240 nan 0.000 0.427 108 I N 0.779 121.446 120.570 0.161 0.000 2.163 108 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 108 I C 2.477 178.669 176.117 0.125 0.000 1.085 108 I CA 1.221 62.614 61.300 0.155 0.000 1.347 108 I CB -0.430 37.635 38.000 0.108 0.000 1.044 108 I HN 0.202 nan 8.210 nan 0.000 0.408 109 L N 0.621 121.905 121.223 0.102 0.000 2.017 109 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 109 L C 2.788 179.720 176.870 0.103 0.000 1.073 109 L CA 1.816 56.708 54.840 0.087 0.000 0.745 109 L CB -0.376 41.724 42.059 0.067 0.000 0.894 109 L HN 0.258 nan 8.230 nan 0.000 0.432 110 A N -0.314 122.582 122.820 0.127 0.000 1.902 110 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 110 A C 2.191 179.911 177.584 0.226 0.000 1.181 110 A CA 1.384 53.518 52.037 0.162 0.000 0.623 110 A CB -0.658 18.465 19.000 0.204 0.000 0.818 110 A HN 0.476 nan 8.150 nan 0.000 0.443 111 L N -0.511 120.834 121.223 0.204 0.000 2.027 111 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 111 L C 2.553 179.511 176.870 0.147 0.000 1.074 111 L CA 1.243 56.183 54.840 0.167 0.000 0.745 111 L CB -0.354 41.749 42.059 0.073 0.000 0.898 111 L HN 0.273 nan 8.230 nan 0.000 0.433 112 V N -0.242 119.747 119.914 0.126 0.000 2.407 112 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 112 V C 2.560 178.710 176.094 0.093 0.000 1.055 112 V CA 1.845 64.209 62.300 0.108 0.000 1.049 112 V CB -1.220 30.662 31.823 0.098 0.000 0.662 112 V HN 0.592 nan 8.190 nan 0.000 0.455 113 G N -0.247 108.608 108.800 0.090 0.000 2.418 113 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 113 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 113 G C 1.765 176.701 174.900 0.061 0.000 1.158 113 G CA 0.981 46.118 45.100 0.062 0.000 0.771 113 G HN 0.600 nan 8.290 nan 0.000 0.545 114 A N 0.594 123.475 122.820 0.101 0.000 1.933 114 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 114 A C 2.084 179.733 177.584 0.109 0.000 1.175 114 A CA 1.990 54.094 52.037 0.111 0.000 0.628 114 A CB -0.488 18.686 19.000 0.289 0.000 0.814 114 A HN 0.405 nan 8.150 nan 0.000 0.444 115 D N -0.422 120.050 120.400 0.120 0.000 2.144 115 D HA -0.094 4.545 4.640 -0.001 0.000 0.200 115 D C 2.004 178.333 176.300 0.049 0.000 0.978 115 D CA 1.383 55.446 54.000 0.104 0.000 0.833 115 D CB -0.180 40.697 40.800 0.128 0.000 0.961 115 D HN 0.383 nan 8.370 nan 0.000 0.470 116 G N 1.122 109.943 108.800 0.036 0.000 2.402 116 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 116 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 116 G C 1.931 176.834 174.900 0.005 0.000 1.162 116 G CA 0.297 45.400 45.100 0.004 0.000 0.777 116 G HN 0.293 nan 8.290 nan 0.000 0.539 117 I N 0.429 121.009 120.570 0.017 0.000 2.127 117 I HA -0.241 3.928 4.170 -0.001 0.000 0.241 117 I C 2.802 178.930 176.117 0.019 0.000 1.075 117 I CA 1.639 62.949 61.300 0.017 0.000 1.334 117 I CB -0.265 37.743 38.000 0.013 0.000 1.040 117 I HN 0.246 nan 8.210 nan 0.000 0.405 118 M N 0.793 120.405 119.600 0.020 0.000 2.088 118 M HA -0.274 4.205 4.480 -0.001 0.000 0.256 118 M C 2.194 178.506 176.300 0.020 0.000 1.071 118 M CA 2.154 57.457 55.300 0.003 0.000 1.097 118 M CB -0.048 32.555 32.600 0.005 0.000 1.315 118 M HN 0.112 nan 8.290 nan 0.000 0.406 119 I N 0.111 120.708 120.570 0.044 0.000 2.353 119 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 119 I C 2.681 178.842 176.117 0.072 0.000 1.119 119 I CA 1.428 62.806 61.300 0.130 0.000 1.417 119 I CB -2.273 35.792 38.000 0.109 0.000 1.078 119 I HN 0.448 nan 8.210 nan 0.000 0.421 120 G N 1.223 110.020 108.800 -0.005 0.000 2.414 120 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.215 120 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.215 120 G C 1.697 176.516 174.900 -0.134 0.000 1.188 120 G CA 1.616 46.671 45.100 -0.075 0.000 0.783 120 G HN 0.458 nan 8.290 nan 0.000 0.537 121 T N -0.991 113.531 114.554 -0.054 0.000 2.951 121 T HA 0.106 4.456 4.350 -0.001 0.000 0.268 121 T C 2.414 177.084 174.700 -0.050 0.000 1.073 121 T CA 1.444 63.534 62.100 -0.017 0.000 1.134 121 T CB -0.459 68.553 68.868 0.239 0.000 0.884 121 T HN 0.249 nan 8.240 nan 0.000 0.479 122 G N 1.768 110.550 108.800 -0.030 0.000 2.459 122 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.217 122 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.217 122 G C 1.422 176.245 174.900 -0.129 0.000 1.183 122 G CA 0.983 46.088 45.100 0.008 0.000 0.776 122 G HN 0.459 nan 8.290 nan 0.000 0.552 123 L N 0.829 121.769 121.223 -0.473 0.000 2.017 123 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 123 L C 2.966 179.575 176.870 -0.436 0.000 1.073 123 L CA 1.393 55.741 54.840 -0.820 0.000 0.745 123 L CB -0.592 41.051 42.059 -0.694 0.000 0.894 123 L HN 0.087 nan 8.230 nan 0.000 0.432 124 V N 0.158 119.806 119.914 -0.444 0.000 2.324 124 V HA -0.266 3.853 4.120 -0.001 0.000 0.250 124 V C 2.564 178.359 176.094 -0.499 0.000 1.060 124 V CA 1.904 63.841 62.300 -0.605 0.000 1.042 124 V CB -1.632 29.534 31.823 -1.096 0.000 0.650 124 V HN 0.650 nan 8.190 nan 0.000 0.450 125 G N -0.823 107.826 108.800 -0.251 0.000 2.421 125 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.217 125 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.217 125 G C 1.630 176.683 174.900 0.255 0.000 1.143 125 G CA 0.771 45.954 45.100 0.139 0.000 0.784 125 G HN 0.619 nan 8.290 nan 0.000 0.541 126 A N 0.021 123.001 122.820 0.267 0.000 2.119 126 A HA 0.337 4.656 4.320 -0.001 0.000 0.217 126 A C 2.155 179.750 177.584 0.018 0.000 1.153 126 A CA 0.602 52.772 52.037 0.221 0.000 0.692 126 A CB -0.132 19.041 19.000 0.288 0.000 0.799 126 A HN 0.363 nan 8.150 nan 0.000 0.458 127 L N -1.003 120.182 121.223 -0.063 0.000 2.556 127 L HA 0.073 4.412 4.340 -0.001 0.000 0.226 127 L C 0.368 177.200 176.870 -0.063 0.000 1.089 127 L CA -0.047 54.745 54.840 -0.081 0.000 0.864 127 L CB -0.263 41.699 42.059 -0.161 0.000 1.067 127 L HN 0.080 nan 8.230 nan 0.000 0.477 128 T N 1.058 115.572 114.554 -0.066 0.000 2.908 128 T HA -0.011 4.338 4.350 -0.001 0.000 0.301 128 T C 1.126 175.823 174.700 -0.005 0.000 1.019 128 T CA 0.327 62.430 62.100 0.005 0.000 1.152 128 T CB 1.017 69.963 68.868 0.129 0.000 0.966 128 T HN 0.200 nan 8.240 nan 0.000 0.540 129 K N 1.543 121.974 120.400 0.052 0.000 2.305 129 K HA 0.098 4.417 4.320 -0.001 0.000 0.199 129 K C 0.412 177.053 176.600 0.069 0.000 1.047 129 K CA 0.256 56.588 56.287 0.076 0.000 0.976 129 K CB 0.394 32.934 32.500 0.066 0.000 0.765 129 K HN 0.342 nan 8.250 nan 0.000 0.474 130 V N 2.509 122.455 119.914 0.053 0.000 2.408 130 V HA -0.050 4.069 4.120 -0.001 0.000 0.267 130 V C 0.859 176.991 176.094 0.063 0.000 1.047 130 V CA -0.259 62.032 62.300 -0.015 0.000 0.937 130 V CB 0.417 32.075 31.823 -0.275 0.000 0.999 130 V HN 0.170 nan 8.190 nan 0.000 0.472 131 Y N 4.795 125.084 120.300 -0.018 0.000 2.053 131 Y HA -0.303 4.246 4.550 -0.001 0.000 0.277 131 Y C 2.737 178.670 175.900 0.055 0.000 1.159 131 Y CA 2.241 60.330 58.100 -0.019 0.000 1.125 131 Y CB -0.621 37.924 38.460 0.140 0.000 0.969 131 Y HN 0.763 nan 8.280 nan 0.000 0.492 132 S N -0.856 115.044 115.700 0.335 0.000 2.400 132 S HA -0.236 4.233 4.470 -0.001 0.000 0.232 132 S C 1.944 176.846 174.600 0.504 0.000 1.025 132 S CA 1.442 59.873 58.200 0.385 0.000 0.993 132 S CB -1.161 62.167 63.200 0.212 0.000 0.808 132 S HN 0.429 nan 8.310 nan 0.000 0.478 133 Y N 2.407 122.830 120.300 0.205 0.000 2.352 133 Y HA 0.156 4.705 4.550 -0.001 0.000 0.292 133 Y C 2.584 178.628 175.900 0.241 0.000 1.136 133 Y CA 0.077 58.282 58.100 0.174 0.000 1.227 133 Y CB -0.754 37.812 38.460 0.176 0.000 0.991 133 Y HN 0.304 nan 8.280 nan 0.000 0.545 134 R N -1.017 119.669 120.500 0.311 0.000 2.105 134 R HA -0.187 4.152 4.340 -0.001 0.000 0.239 134 R C 1.860 178.302 176.300 0.236 0.000 1.135 134 R CA 1.713 57.922 56.100 0.181 0.000 0.967 134 R CB -0.612 29.542 30.300 -0.243 0.000 0.861 134 R HN 0.238 nan 8.270 nan 0.000 0.442 135 F N -0.404 119.775 119.950 0.382 0.000 2.456 135 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 135 F C 2.219 178.207 175.800 0.314 0.000 1.104 135 F CA 0.402 58.601 58.000 0.332 0.000 1.435 135 F CB -0.345 38.755 39.000 0.167 0.000 1.078 135 F HN -0.225 nan 8.300 nan 0.000 0.546 136 V N -1.275 118.838 119.914 0.332 0.000 2.307 136 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 136 V C 2.036 178.120 176.094 -0.017 0.000 1.045 136 V CA 1.661 63.995 62.300 0.057 0.000 1.024 136 V CB -0.690 31.001 31.823 -0.221 0.000 0.651 136 V HN 0.396 nan 8.190 nan 0.000 0.449 137 W N -1.140 120.227 121.300 0.112 0.000 2.358 137 W HA -0.197 4.462 4.660 -0.001 0.000 0.303 137 W C 2.444 178.967 176.519 0.007 0.000 1.208 137 W CA 1.249 58.617 57.345 0.037 0.000 1.274 137 W CB -0.599 28.880 29.460 0.032 0.000 1.138 137 W HN 0.389 nan 8.180 nan 0.000 0.515 138 W N 1.278 122.607 121.300 0.048 0.000 2.338 138 W HA -0.276 4.383 4.660 -0.001 0.000 0.304 138 W C 2.320 178.790 176.519 -0.081 0.000 1.212 138 W CA 2.988 60.191 57.345 -0.237 0.000 1.264 138 W CB -0.659 28.588 29.460 -0.356 0.000 1.142 138 W HN -0.127 nan 8.180 nan 0.000 0.512 139 A N 0.459 123.387 122.820 0.179 0.000 1.902 139 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 139 A C 1.999 179.474 177.584 -0.183 0.000 1.181 139 A CA 2.093 54.099 52.037 -0.050 0.000 0.623 139 A CB -1.017 18.085 19.000 0.169 0.000 0.818 139 A HN 0.425 nan 8.150 nan 0.000 0.443 140 I N -0.830 119.682 120.570 -0.097 0.000 2.315 140 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 140 I C 2.751 178.807 176.117 -0.103 0.000 1.117 140 I CA 1.326 62.573 61.300 -0.088 0.000 1.404 140 I CB -0.215 37.758 38.000 -0.045 0.000 1.071 140 I HN 0.397 nan 8.210 nan 0.000 0.419 141 S N 0.269 115.888 115.700 -0.135 0.000 2.383 141 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 141 S C 2.065 176.517 174.600 -0.247 0.000 1.026 141 S CA 2.115 60.219 58.200 -0.160 0.000 0.981 141 S CB -0.290 62.796 63.200 -0.190 0.000 0.818 141 S HN 0.417 nan 8.310 nan 0.000 0.472 142 T N 1.851 116.138 114.554 -0.446 0.000 2.857 142 T HA 0.123 4.472 4.350 -0.001 0.000 0.266 142 T C 2.071 176.639 174.700 -0.220 0.000 1.048 142 T CA 1.111 62.948 62.100 -0.438 0.000 1.139 142 T CB -0.576 67.822 68.868 -0.784 0.000 0.874 142 T HN 0.507 nan 8.240 nan 0.000 0.455 143 A N 1.550 124.258 122.820 -0.186 0.000 1.902 143 A HA 0.175 4.494 4.320 -0.001 0.000 0.217 143 A C 2.645 180.218 177.584 -0.020 0.000 1.181 143 A CA 1.734 53.716 52.037 -0.091 0.000 0.623 143 A CB -1.076 17.870 19.000 -0.090 0.000 0.818 143 A HN 0.494 nan 8.150 nan 0.000 0.443 144 A N -0.547 122.259 122.820 -0.024 0.000 1.902 144 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 144 A C 2.289 179.945 177.584 0.119 0.000 1.181 144 A CA 1.930 53.995 52.037 0.048 0.000 0.623 144 A CB -0.555 18.457 19.000 0.020 0.000 0.818 144 A HN 0.618 nan 8.150 nan 0.000 0.443 145 M N -0.470 119.163 119.600 0.055 0.000 2.117 145 M HA -0.098 4.381 4.480 -0.001 0.000 0.262 145 M C 1.831 178.188 176.300 0.095 0.000 1.065 145 M CA 1.631 56.990 55.300 0.099 0.000 1.114 145 M CB -0.297 32.337 32.600 0.058 0.000 1.361 145 M HN 0.418 nan 8.290 nan 0.000 0.408 146 L N -0.763 120.498 121.223 0.063 0.000 2.131 146 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 146 L C 2.528 179.469 176.870 0.117 0.000 1.092 146 L CA 1.143 56.026 54.840 0.071 0.000 0.759 146 L CB -0.986 41.095 42.059 0.038 0.000 0.903 146 L HN 0.386 nan 8.230 nan 0.000 0.435 147 Y N 0.914 121.227 120.300 0.023 0.000 2.163 147 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 147 Y C 2.344 178.293 175.900 0.082 0.000 1.136 147 Y CA 1.352 59.470 58.100 0.030 0.000 1.147 147 Y CB -0.238 38.216 38.460 -0.009 0.000 0.987 147 Y HN -0.018 nan 8.280 nan 0.000 0.509 148 I N -0.025 120.502 120.570 -0.071 0.000 2.163 148 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 148 I C 2.358 178.342 176.117 -0.222 0.000 1.085 148 I CA 1.593 62.783 61.300 -0.184 0.000 1.347 148 I CB -0.467 37.535 38.000 0.004 0.000 1.044 148 I HN 0.271 nan 8.210 nan 0.000 0.408 149 L N -0.907 120.254 121.223 -0.104 0.000 2.093 149 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 149 L C 2.655 179.537 176.870 0.021 0.000 1.085 149 L CA 1.311 56.097 54.840 -0.090 0.000 0.755 149 L CB -0.791 41.245 42.059 -0.038 0.000 0.904 149 L HN 0.264 nan 8.230 nan 0.000 0.435 150 Y N 0.541 120.820 120.300 -0.035 0.000 2.145 150 Y HA -0.253 4.296 4.550 -0.001 0.000 0.286 150 Y C 2.458 178.427 175.900 0.116 0.000 1.145 150 Y CA 1.729 59.899 58.100 0.116 0.000 1.148 150 Y CB -0.209 38.260 38.460 0.015 0.000 0.981 150 Y HN -0.182 nan 8.280 nan 0.000 0.507 151 V N -0.175 119.750 119.914 0.018 0.000 2.295 151 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 151 V C 2.321 178.334 176.094 -0.134 0.000 1.049 151 V CA 1.749 63.997 62.300 -0.086 0.000 1.024 151 V CB -0.807 30.822 31.823 -0.324 0.000 0.648 151 V HN 0.363 nan 8.190 nan 0.000 0.447 152 L N -1.235 119.825 121.223 -0.272 0.000 2.083 152 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 152 L C 2.053 178.976 176.870 0.089 0.000 1.083 152 L CA 1.979 56.674 54.840 -0.241 0.000 0.752 152 L CB -0.892 41.001 42.059 -0.277 0.000 0.899 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 F N -1.879 117.999 119.950 -0.120 0.000 2.147 153 F HA -0.157 4.370 4.527 -0.001 0.000 0.291 153 F C 2.106 177.725 175.800 -0.301 0.000 1.093 153 F CA 1.179 59.053 58.000 -0.210 0.000 1.263 153 F CB -0.082 38.754 39.000 -0.273 0.000 1.036 153 F HN -0.033 nan 8.300 nan 0.000 0.481 154 F N -0.019 119.789 119.950 -0.237 0.000 2.188 154 F HA 0.150 4.677 4.527 -0.001 0.000 0.289 154 F C 2.506 178.224 175.800 -0.137 0.000 1.082 154 F CA 1.220 59.028 58.000 -0.319 0.000 1.282 154 F CB -1.239 37.422 39.000 -0.565 0.000 1.060 154 F HN -0.011 nan 8.300 nan 0.000 0.493 155 G N 0.003 108.895 108.800 0.154 0.000 2.556 155 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.215 155 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.215 155 G C 1.509 176.550 174.900 0.235 0.000 1.258 155 G CA 0.642 45.867 45.100 0.208 0.000 0.811 155 G HN 0.121 nan 8.290 nan 0.000 0.557 156 F N 1.731 121.660 119.950 -0.035 0.000 2.063 156 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 156 F C 3.206 178.950 175.800 -0.093 0.000 1.109 156 F CA 1.704 59.616 58.000 -0.147 0.000 1.212 156 F CB -1.240 37.683 39.000 -0.128 0.000 0.973 156 F HN 0.082 nan 8.300 nan 0.000 0.480 157 T N -1.388 113.407 114.554 0.402 0.000 2.778 157 T HA -0.233 4.116 4.350 -0.001 0.000 0.269 157 T C 2.314 177.044 174.700 0.050 0.000 1.050 157 T CA 1.572 63.871 62.100 0.333 0.000 1.137 157 T CB -0.546 68.260 68.868 -0.103 0.000 0.860 157 T HN 0.268 nan 8.240 nan 0.000 0.468 158 S N 0.358 116.048 115.700 -0.016 0.000 2.368 158 S HA -0.025 4.445 4.470 -0.001 0.000 0.224 158 S C 2.030 176.594 174.600 -0.061 0.000 1.029 158 S CA 1.089 59.263 58.200 -0.044 0.000 0.988 158 S CB -0.152 63.036 63.200 -0.020 0.000 0.838 158 S HN 0.415 nan 8.310 nan 0.000 0.462 159 K N 0.307 120.643 120.400 -0.106 0.000 2.296 159 K HA 0.190 4.509 4.320 -0.001 0.000 0.200 159 K C 1.784 178.275 176.600 -0.181 0.000 1.048 159 K CA 0.699 56.888 56.287 -0.163 0.000 0.966 159 K CB -0.204 32.142 32.500 -0.256 0.000 0.754 159 K HN 0.392 nan 8.250 nan 0.000 0.466 160 A N 0.854 123.565 122.820 -0.181 0.000 2.209 160 A HA -0.066 4.254 4.320 -0.001 0.000 0.212 160 A C 1.225 178.781 177.584 -0.047 0.000 1.158 160 A CA 0.932 52.891 52.037 -0.130 0.000 0.742 160 A CB -0.069 18.934 19.000 0.005 0.000 0.790 160 A HN 0.182 nan 8.150 nan 0.000 0.472 161 E N 0.115 120.286 120.200 -0.049 0.000 2.481 161 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 161 E C 1.613 178.188 176.600 -0.042 0.000 1.047 161 E CA 0.967 57.345 56.400 -0.037 0.000 0.867 161 E CB -0.140 29.537 29.700 -0.038 0.000 0.858 161 E HN 0.723 nan 8.360 nan 0.000 0.513 162 S N -0.833 114.833 115.700 -0.056 0.000 2.557 162 S HA 0.196 4.665 4.470 -0.001 0.000 0.223 162 S C 0.899 175.470 174.600 -0.048 0.000 0.969 162 S CA -0.337 57.832 58.200 -0.051 0.000 0.927 162 S CB 0.179 63.343 63.200 -0.060 0.000 0.806 162 S HN -0.093 nan 8.310 nan 0.000 0.489 163 M N 1.760 121.331 119.600 -0.049 0.000 2.613 163 M HA 0.544 5.023 4.480 -0.001 0.000 0.301 163 M C 0.325 176.610 176.300 -0.026 0.000 1.205 163 M CA -0.558 54.718 55.300 -0.040 0.000 0.950 163 M CB 0.550 33.121 32.600 -0.049 0.000 1.585 163 M HN 0.036 nan 8.290 nan 0.000 0.490 164 R N 1.886 122.375 120.500 -0.020 0.000 2.641 164 R HA 0.184 4.523 4.340 -0.001 0.000 0.269 164 R C -1.481 174.810 176.300 -0.015 0.000 1.074 164 R CA -1.406 54.684 56.100 -0.016 0.000 1.133 164 R CB -0.198 30.093 30.300 -0.013 0.000 1.029 164 R HN 0.396 nan 8.270 nan 0.000 0.488 165 P HA -0.232 nan 4.420 nan 0.000 0.217 165 P C 0.906 178.196 177.300 -0.017 0.000 1.148 165 P CA 1.323 64.414 63.100 -0.016 0.000 0.834 165 P CB 0.407 32.096 31.700 -0.019 0.000 0.783 166 E N 0.672 120.860 120.200 -0.019 0.000 2.077 166 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 166 E C 1.889 178.476 176.600 -0.022 0.000 0.989 166 E CA 1.377 57.763 56.400 -0.024 0.000 0.800 166 E CB -1.330 28.355 29.700 -0.025 0.000 0.746 166 E HN 0.061 nan 8.360 nan 0.000 0.452 167 V N 0.689 120.593 119.914 -0.016 0.000 2.488 167 V HA -0.042 4.077 4.120 -0.001 0.000 0.246 167 V C 2.396 178.506 176.094 0.026 0.000 1.046 167 V CA 1.438 63.730 62.300 -0.014 0.000 1.053 167 V CB -0.752 31.058 31.823 -0.022 0.000 0.679 167 V HN 0.424 nan 8.190 nan 0.000 0.458 168 A N 0.934 123.770 122.820 0.026 0.000 1.930 168 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 168 A C 2.519 180.139 177.584 0.059 0.000 1.175 168 A CA 2.050 54.129 52.037 0.069 0.000 0.627 168 A CB -0.598 18.418 19.000 0.027 0.000 0.815 168 A HN 0.656 nan 8.150 nan 0.000 0.443 169 S N -1.138 114.566 115.700 0.006 0.000 2.387 169 S HA -0.109 4.360 4.470 -0.001 0.000 0.226 169 S C 1.810 176.383 174.600 -0.045 0.000 1.026 169 S CA 1.684 59.867 58.200 -0.027 0.000 0.972 169 S CB -0.975 62.205 63.200 -0.034 0.000 0.814 169 S HN 0.443 nan 8.310 nan 0.000 0.477 170 T N 1.954 116.488 114.554 -0.033 0.000 2.777 170 T HA 0.057 4.406 4.350 -0.001 0.000 0.266 170 T C 1.291 175.958 174.700 -0.055 0.000 1.040 170 T CA 1.259 63.318 62.100 -0.069 0.000 1.141 170 T CB -0.528 68.286 68.868 -0.090 0.000 0.868 170 T HN 0.470 nan 8.240 nan 0.000 0.444 171 F N 3.519 123.401 119.950 -0.113 0.000 2.134 171 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 171 F C 2.224 177.985 175.800 -0.066 0.000 1.097 171 F CA 1.204 59.154 58.000 -0.082 0.000 1.264 171 F CB -0.457 38.516 39.000 -0.045 0.000 1.001 171 F HN 0.104 nan 8.300 nan 0.000 0.479 172 K N 0.218 120.367 120.400 -0.418 0.000 2.032 172 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 172 K C 1.853 178.241 176.600 -0.353 0.000 1.048 172 K CA 2.236 58.242 56.287 -0.468 0.000 0.927 172 K CB -1.331 31.034 32.500 -0.225 0.000 0.712 172 K HN 0.269 nan 8.250 nan 0.000 0.441 173 V N 2.179 121.954 119.914 -0.232 0.000 2.343 173 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 173 V C 2.529 178.513 176.094 -0.182 0.000 1.051 173 V CA 1.615 63.813 62.300 -0.170 0.000 1.036 173 V CB -0.461 31.282 31.823 -0.133 0.000 0.654 173 V HN 0.307 nan 8.190 nan 0.000 0.451 174 L N -0.468 120.612 121.223 -0.239 0.000 2.093 174 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 174 L C 2.740 179.545 176.870 -0.108 0.000 1.085 174 L CA 1.605 56.306 54.840 -0.232 0.000 0.755 174 L CB -0.630 41.209 42.059 -0.366 0.000 0.904 174 L HN 0.283 nan 8.230 nan 0.000 0.435 175 R N 0.876 121.188 120.500 -0.312 0.000 2.073 175 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 175 R C 1.924 178.107 176.300 -0.195 0.000 1.134 175 R CA 2.008 57.899 56.100 -0.348 0.000 0.952 175 R CB -0.278 29.538 30.300 -0.805 0.000 0.850 175 R HN 0.482 nan 8.270 nan 0.000 0.433 176 N N -0.389 118.203 118.700 -0.180 0.000 2.120 176 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 176 N C 1.804 177.291 175.510 -0.039 0.000 1.024 176 N CA 1.341 54.336 53.050 -0.093 0.000 0.852 176 N CB 0.022 38.459 38.487 -0.084 0.000 1.003 176 N HN 0.025 nan 8.380 nan 0.000 0.424 177 V N 1.048 120.955 119.914 -0.012 0.000 2.407 177 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 177 V C 2.149 178.314 176.094 0.118 0.000 1.055 177 V CA 1.686 64.027 62.300 0.069 0.000 1.049 177 V CB -0.715 31.173 31.823 0.108 0.000 0.662 177 V HN 0.407 nan 8.190 nan 0.000 0.455 178 T N -0.099 114.495 114.554 0.066 0.000 2.701 178 T HA -0.152 4.197 4.350 -0.001 0.000 0.263 178 T C 1.985 176.607 174.700 -0.129 0.000 1.040 178 T CA 1.619 63.678 62.100 -0.069 0.000 1.147 178 T CB -0.268 68.426 68.868 -0.290 0.000 0.865 178 T HN 0.272 nan 8.240 nan 0.000 0.426 179 V N 1.421 121.263 119.914 -0.121 0.000 2.332 179 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 179 V C 2.683 178.798 176.094 0.034 0.000 1.055 179 V CA 1.437 63.692 62.300 -0.075 0.000 1.038 179 V CB -0.725 31.040 31.823 -0.097 0.000 0.651 179 V HN 0.317 nan 8.190 nan 0.000 0.450 180 V N -0.506 119.437 119.914 0.048 0.000 2.358 180 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 180 V C 2.229 178.412 176.094 0.149 0.000 1.047 180 V CA 1.838 64.183 62.300 0.075 0.000 1.035 180 V CB -0.470 31.383 31.823 0.051 0.000 0.658 180 V HN 0.420 nan 8.190 nan 0.000 0.452 181 L N -1.891 119.472 121.223 0.232 0.000 2.023 181 L HA -0.127 4.213 4.340 -0.001 0.000 0.205 181 L C 2.508 179.676 176.870 0.498 0.000 1.073 181 L CA 1.691 56.726 54.840 0.326 0.000 0.745 181 L CB -0.597 41.701 42.059 0.398 0.000 0.900 181 L HN 0.370 nan 8.230 nan 0.000 0.435 182 W N 0.455 121.865 121.300 0.184 0.000 2.338 182 W HA -0.169 4.490 4.660 -0.001 0.000 0.304 182 W C 2.920 179.542 176.519 0.172 0.000 1.212 182 W CA 1.178 58.611 57.345 0.146 0.000 1.264 182 W CB -1.148 28.293 29.460 -0.030 0.000 1.142 182 W HN 0.031 nan 8.180 nan 0.000 0.512 183 S N 0.059 115.960 115.700 0.335 0.000 2.387 183 S HA -0.222 4.247 4.470 -0.001 0.000 0.230 183 S C 2.010 176.731 174.600 0.202 0.000 1.035 183 S CA 1.605 59.929 58.200 0.206 0.000 1.014 183 S CB -0.786 62.490 63.200 0.126 0.000 0.836 183 S HN 0.278 nan 8.310 nan 0.000 0.466 184 A N 0.222 123.161 122.820 0.198 0.000 1.930 184 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 184 A C 1.796 179.455 177.584 0.125 0.000 1.175 184 A CA 1.116 53.215 52.037 0.103 0.000 0.627 184 A CB -0.832 18.159 19.000 -0.014 0.000 0.815 184 A HN 0.525 nan 8.150 nan 0.000 0.443 185 Y N 0.719 121.085 120.300 0.109 0.000 2.114 185 Y HA -0.165 4.384 4.550 -0.001 0.000 0.282 185 Y C 0.069 176.166 175.900 0.329 0.000 1.165 185 Y CA 2.244 60.466 58.100 0.204 0.000 1.148 185 Y CB -1.447 36.988 38.460 -0.041 0.000 0.972 185 Y HN 0.351 nan 8.280 nan 0.000 0.504 186 P HA -0.125 nan 4.420 nan 0.000 0.218 186 P C 1.649 179.368 177.300 0.699 0.000 1.149 186 P CA 1.656 65.076 63.100 0.533 0.000 0.817 186 P CB -0.001 31.832 31.700 0.222 0.000 0.785 187 V N 0.093 120.268 119.914 0.435 0.000 2.453 187 V HA -0.149 3.970 4.120 -0.001 0.000 0.247 187 V C 2.863 179.105 176.094 0.246 0.000 1.048 187 V CA 1.354 63.849 62.300 0.325 0.000 1.049 187 V CB -1.042 30.894 31.823 0.188 0.000 0.672 187 V HN -0.065 nan 8.190 nan 0.000 0.457 188 V N -1.070 118.944 119.914 0.166 0.000 2.295 188 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 188 V C 2.023 178.230 176.094 0.188 0.000 1.049 188 V CA 2.469 64.751 62.300 -0.030 0.000 1.024 188 V CB -0.739 30.775 31.823 -0.515 0.000 0.648 188 V HN 0.757 nan 8.190 nan 0.000 0.447 189 W N 0.016 121.485 121.300 0.281 0.000 2.335 189 W HA -0.245 4.414 4.660 -0.001 0.000 0.311 189 W C 2.262 178.913 176.519 0.220 0.000 1.213 189 W CA 1.743 59.333 57.345 0.408 0.000 1.274 189 W CB -0.215 29.625 29.460 0.632 0.000 1.148 189 W HN 0.176 nan 8.180 nan 0.000 0.498 190 L N 1.274 122.857 121.223 0.599 0.000 2.046 190 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 190 L C 2.256 179.232 176.870 0.175 0.000 1.077 190 L CA 2.310 57.308 54.840 0.263 0.000 0.747 190 L CB -0.910 41.158 42.059 0.016 0.000 0.896 190 L HN 0.305 nan 8.230 nan 0.000 0.432 191 I N -4.070 116.580 120.570 0.133 0.000 3.793 191 I HA 0.339 4.508 4.170 -0.001 0.000 0.315 191 I C 1.181 177.332 176.117 0.058 0.000 1.275 191 I CA 0.265 61.612 61.300 0.078 0.000 1.214 191 I CB -0.743 37.284 38.000 0.045 0.000 1.018 191 I HN 0.123 nan 8.210 nan 0.000 0.439 192 G N 0.695 109.525 108.800 0.049 0.000 2.782 192 G HA2 0.233 4.192 3.960 -0.001 0.000 0.201 192 G HA3 0.233 4.192 3.960 -0.001 0.000 0.201 192 G C 0.543 175.446 174.900 0.005 0.000 1.374 192 G CA 0.150 45.261 45.100 0.018 0.000 1.039 192 G HN 0.111 nan 8.290 nan 0.000 0.576 193 S N -0.058 115.646 115.700 0.006 0.000 2.370 193 S HA -0.115 4.354 4.470 -0.001 0.000 0.226 193 S C 2.197 176.762 174.600 -0.057 0.000 1.033 193 S CA 1.926 60.129 58.200 0.006 0.000 1.011 193 S CB -0.214 63.015 63.200 0.048 0.000 0.852 193 S HN 0.563 nan 8.310 nan 0.000 0.457 194 E N 0.505 120.505 120.200 -0.333 0.000 2.274 194 E HA 0.138 4.487 4.350 -0.001 0.000 0.194 194 E C 1.508 177.541 176.600 -0.946 0.000 0.996 194 E CA 0.763 56.685 56.400 -0.797 0.000 0.840 194 E CB -0.312 28.312 29.700 -1.793 0.000 0.772 194 E HN 0.482 nan 8.360 nan 0.000 0.491 195 G N -0.277 108.215 108.800 -0.513 0.000 3.345 195 G HA2 0.361 4.321 3.960 -0.001 0.000 0.202 195 G HA3 0.361 4.321 3.960 -0.001 0.000 0.202 195 G C 1.103 176.194 174.900 0.318 0.000 1.740 195 G CA 0.040 45.069 45.100 -0.118 0.000 0.806 195 G HN 0.186 nan 8.290 nan 0.000 0.718 196 A N -0.692 122.336 122.820 0.347 0.000 2.125 196 A HA 0.356 4.675 4.320 -0.001 0.000 0.219 196 A C 2.041 179.773 177.584 0.246 0.000 1.156 196 A CA 1.828 54.052 52.037 0.311 0.000 0.671 196 A CB -0.999 18.092 19.000 0.152 0.000 0.794 196 A HN 2.255 nan 8.150 nan 0.000 0.459 197 G N -1.070 107.836 108.800 0.175 0.000 2.249 197 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.273 197 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.273 197 G C 0.616 175.564 174.900 0.079 0.000 1.036 197 G CA 0.640 45.809 45.100 0.114 0.000 0.824 197 G HN 0.484 nan 8.290 nan 0.000 0.504 198 I N -0.879 119.731 120.570 0.067 0.000 2.296 198 I HA 0.025 4.194 4.170 -0.001 0.000 0.242 198 I C 1.421 177.554 176.117 0.025 0.000 1.087 198 I CA 0.608 61.934 61.300 0.042 0.000 1.393 198 I CB -0.098 37.923 38.000 0.035 0.000 1.093 198 I HN 0.077 nan 8.210 nan 0.000 0.421 199 V N 4.082 124.006 119.914 0.017 0.000 2.488 199 V HA 0.160 4.279 4.120 -0.001 0.000 0.277 199 V C -1.915 174.186 176.094 0.011 0.000 1.046 199 V CA -1.477 60.824 62.300 0.000 0.000 0.986 199 V CB 0.339 32.146 31.823 -0.027 0.000 0.989 199 V HN 0.131 nan 8.190 nan 0.000 0.475 200 P HA 0.027 nan 4.420 nan 0.000 0.270 200 P C 0.768 178.099 177.300 0.051 0.000 1.223 200 P CA -0.372 62.749 63.100 0.034 0.000 0.785 200 P CB 1.112 32.835 31.700 0.038 0.000 0.923 201 L N 2.654 123.925 121.223 0.079 0.000 2.042 201 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 201 L C 2.267 179.232 176.870 0.159 0.000 1.076 201 L CA 2.203 57.122 54.840 0.132 0.000 0.749 201 L CB -1.559 40.593 42.059 0.156 0.000 0.893 201 L HN 0.496 nan 8.230 nan 0.000 0.432 202 N N -0.056 118.740 118.700 0.161 0.000 2.120 202 N HA -0.251 4.488 4.740 -0.001 0.000 0.188 202 N C 1.967 177.578 175.510 0.168 0.000 1.024 202 N CA 2.352 55.543 53.050 0.235 0.000 0.852 202 N CB -0.770 37.849 38.487 0.219 0.000 1.003 202 N HN 0.516 nan 8.380 nan 0.000 0.424 203 I N 1.291 121.895 120.570 0.056 0.000 2.353 203 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 203 I C 2.771 178.800 176.117 -0.145 0.000 1.119 203 I CA 1.075 62.328 61.300 -0.078 0.000 1.417 203 I CB -0.295 37.673 38.000 -0.053 0.000 1.078 203 I HN 0.279 nan 8.210 nan 0.000 0.421 204 E N 0.791 120.952 120.200 -0.065 0.000 2.118 204 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 204 E C 1.936 178.506 176.600 -0.049 0.000 0.992 204 E CA 1.911 58.251 56.400 -0.100 0.000 0.804 204 E CB 0.041 29.741 29.700 0.000 0.000 0.741 204 E HN 0.365 nan 8.360 nan 0.000 0.458 205 T N 1.564 116.158 114.554 0.066 0.000 2.821 205 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 205 T C 1.767 176.474 174.700 0.012 0.000 1.046 205 T CA 1.149 63.341 62.100 0.153 0.000 1.139 205 T CB -0.290 68.711 68.868 0.221 0.000 0.871 205 T HN 0.230 nan 8.240 nan 0.000 0.454 206 L N 1.205 122.212 121.223 -0.360 0.000 2.046 206 L HA 0.026 4.365 4.340 -0.001 0.000 0.208 206 L C 2.064 178.693 176.870 -0.401 0.000 1.077 206 L CA 1.682 56.057 54.840 -0.774 0.000 0.747 206 L CB -0.879 40.364 42.059 -1.360 0.000 0.896 206 L HN 0.225 nan 8.230 nan 0.000 0.432 207 L N -1.676 119.354 121.223 -0.323 0.000 2.056 207 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 207 L C 2.488 179.243 176.870 -0.192 0.000 1.078 207 L CA 1.077 55.742 54.840 -0.291 0.000 0.749 207 L CB -0.732 41.105 42.059 -0.370 0.000 0.901 207 L HN 0.215 nan 8.230 nan 0.000 0.433 208 F N 0.606 120.511 119.950 -0.075 0.000 2.234 208 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 208 F C 2.537 178.406 175.800 0.115 0.000 1.087 208 F CA 1.451 59.459 58.000 0.014 0.000 1.340 208 F CB -0.656 38.441 39.000 0.161 0.000 1.031 208 F HN 0.156 nan 8.300 nan 0.000 0.500 209 M N -1.339 118.439 119.600 0.295 0.000 2.254 209 M HA -0.057 4.423 4.480 -0.001 0.000 0.265 209 M C 1.618 177.983 176.300 0.109 0.000 1.066 209 M CA 1.704 57.153 55.300 0.247 0.000 1.123 209 M CB -1.114 31.589 32.600 0.172 0.000 1.388 209 M HN -0.137 nan 8.290 nan 0.000 0.425 210 V N 1.127 121.055 119.914 0.023 0.000 2.358 210 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 210 V C 2.552 178.667 176.094 0.034 0.000 1.047 210 V CA 1.740 64.036 62.300 -0.008 0.000 1.035 210 V CB -0.810 30.964 31.823 -0.082 0.000 0.658 210 V HN 0.580 nan 8.190 nan 0.000 0.452 211 L N -0.448 120.785 121.223 0.016 0.000 2.044 211 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 211 L C 2.417 179.411 176.870 0.206 0.000 1.075 211 L CA 1.480 56.332 54.840 0.020 0.000 0.747 211 L CB -0.776 41.081 42.059 -0.337 0.000 0.903 211 L HN 0.286 nan 8.230 nan 0.000 0.435 212 D N -0.018 120.557 120.400 0.292 0.000 2.092 212 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 212 D C 2.339 178.788 176.300 0.249 0.000 0.994 212 D CA 1.303 55.520 54.000 0.362 0.000 0.828 212 D CB -0.320 40.778 40.800 0.495 0.000 0.963 212 D HN 0.055 nan 8.370 nan 0.000 0.450 213 V N 0.770 120.786 119.914 0.170 0.000 2.287 213 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 213 V C 2.551 178.739 176.094 0.157 0.000 1.053 213 V CA 1.796 64.169 62.300 0.121 0.000 1.027 213 V CB -0.589 31.268 31.823 0.056 0.000 0.646 213 V HN 0.134 nan 8.190 nan 0.000 0.447 214 S N 0.253 116.045 115.700 0.153 0.000 2.356 214 S HA -0.163 4.306 4.470 -0.001 0.000 0.223 214 S C 2.139 176.883 174.600 0.240 0.000 1.032 214 S CA 1.459 59.761 58.200 0.170 0.000 1.005 214 S CB -0.514 62.769 63.200 0.138 0.000 0.867 214 S HN 0.657 nan 8.310 nan 0.000 0.449 215 A N 0.773 123.749 122.820 0.260 0.000 2.121 215 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 215 A C 1.950 179.686 177.584 0.253 0.000 1.154 215 A CA 1.145 53.360 52.037 0.297 0.000 0.679 215 A CB -0.112 19.064 19.000 0.293 0.000 0.795 215 A HN 0.442 nan 8.150 nan 0.000 0.458 216 K N -1.512 119.043 120.400 0.259 0.000 2.313 216 K HA 0.167 4.486 4.320 -0.001 0.000 0.215 216 K C 1.690 178.531 176.600 0.401 0.000 1.109 216 K CA 0.808 57.258 56.287 0.272 0.000 0.895 216 K CB -0.038 32.606 32.500 0.241 0.000 1.234 216 K HN 0.147 nan 8.250 nan 0.000 0.463 217 V N 1.362 121.479 119.914 0.338 0.000 2.453 217 V HA -0.096 4.023 4.120 -0.001 0.000 0.247 217 V C 2.256 178.583 176.094 0.388 0.000 1.048 217 V CA 2.137 64.660 62.300 0.371 0.000 1.049 217 V CB -0.789 31.127 31.823 0.154 0.000 0.672 217 V HN 0.516 nan 8.190 nan 0.000 0.457 218 G N -0.340 108.637 108.800 0.296 0.000 2.453 218 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.215 218 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.215 218 G C 1.563 176.632 174.900 0.281 0.000 1.201 218 G CA 1.085 46.333 45.100 0.246 0.000 0.784 218 G HN 0.447 nan 8.290 nan 0.000 0.545 219 F N 2.448 122.495 119.950 0.161 0.000 2.095 219 F HA -0.026 4.501 4.527 -0.001 0.000 0.298 219 F C 2.605 178.452 175.800 0.078 0.000 1.104 219 F CA 1.873 59.945 58.000 0.121 0.000 1.232 219 F CB -0.552 38.538 39.000 0.149 0.000 0.987 219 F HN 0.124 nan 8.300 nan 0.000 0.475 220 G N 0.672 109.751 108.800 0.465 0.000 2.421 220 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 220 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 220 G C 1.813 176.661 174.900 -0.088 0.000 1.171 220 G CA 1.084 46.229 45.100 0.076 0.000 0.775 220 G HN 0.437 nan 8.290 nan 0.000 0.543 221 L N 0.178 121.574 121.223 0.289 0.000 2.013 221 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 221 L C 2.930 179.840 176.870 0.066 0.000 1.073 221 L CA 1.103 56.109 54.840 0.277 0.000 0.753 221 L CB -0.450 41.797 42.059 0.314 0.000 0.890 221 L HN 0.231 nan 8.230 nan 0.000 0.432 222 I N -0.629 119.941 120.570 -0.000 0.000 2.179 222 I HA -0.316 3.854 4.170 -0.001 0.000 0.242 222 I C 2.517 178.523 176.117 -0.186 0.000 1.088 222 I CA 1.197 62.443 61.300 -0.090 0.000 1.357 222 I CB -0.303 37.614 38.000 -0.139 0.000 1.051 222 I HN 0.246 nan 8.210 nan 0.000 0.409 223 L N 0.823 121.867 121.223 -0.299 0.000 2.056 223 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 223 L C 2.205 178.859 176.870 -0.361 0.000 1.078 223 L CA 1.780 56.396 54.840 -0.373 0.000 0.749 223 L CB -0.404 41.385 42.059 -0.450 0.000 0.901 223 L HN 0.120 nan 8.230 nan 0.000 0.433 224 L N -0.122 120.867 121.223 -0.391 0.000 2.291 224 L HA -0.067 4.272 4.340 -0.001 0.000 0.214 224 L C 2.437 179.203 176.870 -0.173 0.000 1.120 224 L CA 0.977 55.521 54.840 -0.493 0.000 0.799 224 L CB -0.541 41.099 42.059 -0.699 0.000 0.925 224 L HN 0.412 nan 8.230 nan 0.000 0.446 225 R N 0.017 120.478 120.500 -0.064 0.000 2.310 225 R HA 0.086 4.425 4.340 -0.001 0.000 0.202 225 R C 0.856 177.175 176.300 0.033 0.000 0.933 225 R CA 0.152 56.279 56.100 0.045 0.000 1.054 225 R CB -0.199 30.146 30.300 0.074 0.000 0.985 225 R HN 0.243 nan 8.270 nan 0.000 0.489 226 S N 1.081 116.767 115.700 -0.024 0.000 2.646 226 S HA 0.236 4.706 4.470 -0.001 0.000 0.276 226 S C 0.929 175.587 174.600 0.097 0.000 1.222 226 S CA -1.082 57.109 58.200 -0.014 0.000 1.014 226 S CB 1.663 64.804 63.200 -0.097 0.000 0.991 226 S HN 0.405 nan 8.310 nan 0.000 0.533 227 R N 0.707 121.255 120.500 0.080 0.000 2.297 227 R HA 0.205 4.545 4.340 -0.001 0.000 0.197 227 R C 1.565 178.010 176.300 0.242 0.000 0.943 227 R CA 0.818 57.012 56.100 0.157 0.000 1.038 227 R CB -1.203 29.035 30.300 -0.104 0.000 0.957 227 R HN 0.701 nan 8.270 nan 0.000 0.484 228 A N 2.622 125.476 122.820 0.057 0.000 2.125 228 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 228 A C 2.132 179.659 177.584 -0.095 0.000 1.156 228 A CA 1.017 53.039 52.037 -0.024 0.000 0.671 228 A CB -0.570 18.367 19.000 -0.104 0.000 0.794 228 A HN 0.550 nan 8.150 nan 0.000 0.459 229 I N -5.031 115.453 120.570 -0.144 0.000 3.428 229 I HA 0.229 4.398 4.170 -0.001 0.000 0.286 229 I C -0.242 175.824 176.117 -0.086 0.000 1.287 229 I CA -0.293 60.788 61.300 -0.365 0.000 1.396 229 I CB -0.194 37.484 38.000 -0.536 0.000 1.062 229 I HN 0.020 nan 8.210 nan 0.000 0.471 230 F N 2.832 122.794 119.950 0.021 0.000 2.412 230 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 230 F C 1.602 177.444 175.800 0.070 0.000 1.102 230 F CA -0.328 57.710 58.000 0.064 0.000 1.196 230 F CB 0.621 39.641 39.000 0.033 0.000 1.144 230 F HN -0.038 nan 8.300 nan 0.000 0.541 231 G N 0.000 108.918 108.800 0.196 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 45.180 45.100 0.133 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925