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 1kgb_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR 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 0.000 174.577 174.700 -0.204 0.000 1.109 5 T CA 0.000 61.860 62.100 -0.400 0.000 1.349 5 T CB 0.000 68.757 68.868 -0.185 0.000 0.612 6 G N -0.069 108.694 108.800 -0.061 0.000 3.088 6 G HA2 0.321 4.281 3.960 0.001 0.000 0.212 6 G HA3 0.321 4.281 3.960 0.001 0.000 0.212 6 G C 0.304 175.253 174.900 0.081 0.000 1.173 6 G CA -0.350 44.758 45.100 0.014 0.000 0.779 6 G HN 0.650 nan 8.290 nan 0.000 0.540 7 R N 0.338 120.925 120.500 0.144 0.000 2.265 7 R HA 0.272 4.612 4.340 0.001 0.000 0.328 7 R C -1.815 174.657 176.300 0.287 0.000 0.969 7 R CA -1.731 54.488 56.100 0.198 0.000 0.832 7 R CB 1.916 32.345 30.300 0.214 0.000 1.139 7 R HN -0.061 nan 8.270 nan 0.000 0.457 8 P HA -0.210 nan 4.420 nan 0.000 0.218 8 P C 0.795 178.114 177.300 0.031 0.000 1.149 8 P CA 1.056 64.241 63.100 0.142 0.000 0.817 8 P CB 0.241 32.005 31.700 0.107 0.000 0.785 9 E N 0.321 120.601 120.200 0.133 0.000 2.472 9 E HA -0.177 4.173 4.350 0.001 0.000 0.200 9 E C 1.787 178.381 176.600 -0.010 0.000 1.046 9 E CA 0.506 56.989 56.400 0.138 0.000 0.871 9 E CB -1.311 28.541 29.700 0.254 0.000 0.806 9 E HN 0.528 nan 8.360 nan 0.000 0.533 10 W N 1.378 122.658 121.300 -0.032 0.000 2.305 10 W HA -0.278 4.383 4.660 0.001 0.000 0.308 10 W C 1.558 178.000 176.519 -0.129 0.000 1.226 10 W CA 0.762 58.075 57.345 -0.053 0.000 1.253 10 W CB -0.923 28.509 29.460 -0.046 0.000 1.146 10 W HN 0.065 nan 8.180 nan 0.000 0.507 11 I N 1.196 120.893 120.570 -1.455 0.000 2.264 11 I HA -0.200 3.971 4.170 0.001 0.000 0.248 11 I C 2.115 177.740 176.117 -0.819 0.000 1.111 11 I CA 1.275 61.614 61.300 -1.601 0.000 1.382 11 I CB -0.997 35.840 38.000 -1.939 0.000 1.060 11 I HN 0.122 nan 8.210 nan 0.000 0.418 12 W N -0.352 120.803 121.300 -0.243 0.000 2.476 12 W HA 0.011 4.672 4.660 0.001 0.000 0.281 12 W C 2.300 178.825 176.519 0.011 0.000 1.230 12 W CA 0.096 57.381 57.345 -0.100 0.000 1.287 12 W CB -0.532 28.896 29.460 -0.052 0.000 1.108 12 W HN 0.017 nan 8.180 nan 0.000 0.567 13 L N 0.336 121.682 121.223 0.206 0.000 2.093 13 L HA -0.128 4.213 4.340 0.001 0.000 0.208 13 L C 2.704 179.707 176.870 0.221 0.000 1.085 13 L CA 1.167 56.160 54.840 0.255 0.000 0.755 13 L CB -1.125 41.005 42.059 0.117 0.000 0.904 13 L HN 0.017 nan 8.230 nan 0.000 0.435 14 A N 0.072 122.979 122.820 0.144 0.000 1.855 14 A HA -0.194 4.127 4.320 0.001 0.000 0.215 14 A C 2.295 179.926 177.584 0.077 0.000 1.191 14 A CA 1.314 53.436 52.037 0.143 0.000 0.613 14 A CB -0.771 18.365 19.000 0.225 0.000 0.829 14 A HN 0.346 nan 8.150 nan 0.000 0.442 15 L N -0.537 120.697 121.223 0.018 0.000 2.079 15 L HA -0.161 4.180 4.340 0.001 0.000 0.210 15 L C 2.463 179.322 176.870 -0.017 0.000 1.081 15 L CA 1.756 56.609 54.840 0.022 0.000 0.752 15 L CB -0.765 41.336 42.059 0.069 0.000 0.896 15 L HN 0.493 nan 8.230 nan 0.000 0.433 16 G N -1.519 107.238 108.800 -0.072 0.000 2.394 16 G HA2 -0.218 3.743 3.960 0.001 0.000 0.215 16 G HA3 -0.218 3.743 3.960 0.001 0.000 0.215 16 G C 1.442 176.123 174.900 -0.365 0.000 1.165 16 G CA 0.971 45.803 45.100 -0.447 0.000 0.784 16 G HN 0.324 nan 8.290 nan 0.000 0.535 17 T N 1.910 116.413 114.554 -0.086 0.000 2.635 17 T HA -0.105 4.246 4.350 0.001 0.000 0.267 17 T C 2.824 177.651 174.700 0.213 0.000 1.040 17 T CA 1.807 63.974 62.100 0.113 0.000 1.156 17 T CB -0.498 68.453 68.868 0.138 0.000 0.863 17 T HN 0.367 nan 8.240 nan 0.000 0.430 18 A N 1.018 123.913 122.820 0.125 0.000 1.908 18 A HA -0.026 4.295 4.320 0.001 0.000 0.218 18 A C 2.302 179.906 177.584 0.034 0.000 1.181 18 A CA 1.370 53.461 52.037 0.090 0.000 0.627 18 A CB -0.831 18.204 19.000 0.058 0.000 0.818 18 A HN 0.507 nan 8.150 nan 0.000 0.445 19 L N -1.353 119.865 121.223 -0.009 0.000 2.240 19 L HA -0.088 4.253 4.340 0.001 0.000 0.211 19 L C 2.611 179.463 176.870 -0.030 0.000 1.106 19 L CA 0.484 55.304 54.840 -0.035 0.000 0.793 19 L CB -0.362 41.667 42.059 -0.050 0.000 0.927 19 L HN 0.295 nan 8.230 nan 0.000 0.446 20 M N -0.378 119.222 119.600 0.000 0.000 2.254 20 M HA -0.011 4.469 4.480 0.001 0.000 0.265 20 M C 2.323 178.660 176.300 0.063 0.000 1.066 20 M CA 1.443 56.782 55.300 0.064 0.000 1.123 20 M CB -1.517 31.164 32.600 0.135 0.000 1.388 20 M HN 0.252 nan 8.290 nan 0.000 0.425 21 G N 0.127 108.964 108.800 0.061 0.000 2.404 21 G HA2 -0.119 3.841 3.960 0.001 0.000 0.215 21 G HA3 -0.119 3.841 3.960 0.001 0.000 0.215 21 G C 1.415 176.203 174.900 -0.186 0.000 1.174 21 G CA 0.442 45.400 45.100 -0.237 0.000 0.780 21 G HN 0.324 nan 8.290 nan 0.000 0.537 22 L N 1.605 122.765 121.223 -0.106 0.000 2.093 22 L HA 0.157 4.497 4.340 0.001 0.000 0.208 22 L C 3.051 179.845 176.870 -0.128 0.000 1.085 22 L CA 1.461 56.242 54.840 -0.098 0.000 0.755 22 L CB -1.098 40.916 42.059 -0.075 0.000 0.904 22 L HN 0.238 nan 8.230 nan 0.000 0.435 23 G N -1.313 107.385 108.800 -0.170 0.000 2.440 23 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 23 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 23 G C 1.576 176.234 174.900 -0.403 0.000 1.154 23 G CA 1.392 46.270 45.100 -0.369 0.000 0.767 23 G HN 0.375 nan 8.290 nan 0.000 0.552 24 T N 1.468 115.937 114.554 -0.142 0.000 2.708 24 T HA -0.067 4.284 4.350 0.001 0.000 0.266 24 T C 2.440 177.126 174.700 -0.022 0.000 1.037 24 T CA 1.133 63.223 62.100 -0.018 0.000 1.146 24 T CB -0.251 68.606 68.868 -0.018 0.000 0.865 24 T HN 0.168 nan 8.240 nan 0.000 0.435 25 L N -0.409 120.772 121.223 -0.069 0.000 2.046 25 L HA -0.078 4.263 4.340 0.001 0.000 0.208 25 L C 2.412 179.290 176.870 0.013 0.000 1.077 25 L CA 1.385 56.206 54.840 -0.032 0.000 0.747 25 L CB -0.671 41.357 42.059 -0.051 0.000 0.896 25 L HN 0.228 nan 8.230 nan 0.000 0.432 26 Y N 0.524 120.744 120.300 -0.132 0.000 2.114 26 Y HA -0.300 4.250 4.550 0.001 0.000 0.282 26 Y C 2.284 178.232 175.900 0.081 0.000 1.165 26 Y CA 1.490 59.537 58.100 -0.089 0.000 1.148 26 Y CB -0.390 37.938 38.460 -0.219 0.000 0.972 26 Y HN -0.002 nan 8.280 nan 0.000 0.504 27 F N -0.600 119.302 119.950 -0.080 0.000 2.325 27 F HA -0.102 4.426 4.527 0.001 0.000 0.299 27 F C 2.264 178.048 175.800 -0.028 0.000 1.090 27 F CA 0.589 58.539 58.000 -0.084 0.000 1.392 27 F CB -1.183 37.868 39.000 0.085 0.000 1.053 27 F HN 0.108 nan 8.300 nan 0.000 0.521 28 L N -0.913 120.393 121.223 0.140 0.000 2.027 28 L HA -0.194 4.146 4.340 0.001 0.000 0.206 28 L C 2.400 179.261 176.870 -0.016 0.000 1.074 28 L CA 0.794 55.672 54.840 0.065 0.000 0.745 28 L CB -0.586 41.495 42.059 0.037 0.000 0.898 28 L HN -0.089 nan 8.230 nan 0.000 0.433 29 V N -0.062 119.826 119.914 -0.043 0.000 2.261 29 V HA -0.342 3.779 4.120 0.001 0.000 0.246 29 V C 2.465 178.489 176.094 -0.115 0.000 1.047 29 V CA 2.033 64.293 62.300 -0.068 0.000 1.015 29 V CB -0.583 31.215 31.823 -0.041 0.000 0.642 29 V HN 0.442 nan 8.190 nan 0.000 0.446 30 K N 0.343 120.629 120.400 -0.190 0.000 2.152 30 K HA -0.156 4.165 4.320 0.001 0.000 0.206 30 K C 1.866 178.321 176.600 -0.240 0.000 1.048 30 K CA 1.567 57.756 56.287 -0.164 0.000 0.933 30 K CB -0.431 31.950 32.500 -0.198 0.000 0.721 30 K HN 0.540 nan 8.250 nan 0.000 0.447 31 G N 0.273 108.861 108.800 -0.353 0.000 2.985 31 G HA2 -0.105 3.856 3.960 0.001 0.000 0.209 31 G HA3 -0.105 3.856 3.960 0.001 0.000 0.209 31 G C 1.102 175.723 174.900 -0.465 0.000 1.165 31 G CA -0.051 44.489 45.100 -0.934 0.000 0.776 31 G HN 0.183 nan 8.290 nan 0.000 0.541 32 M N 1.344 120.796 119.600 -0.247 0.000 2.352 32 M HA -0.100 4.380 4.480 0.001 0.000 0.260 32 M C 2.334 178.555 176.300 -0.133 0.000 1.068 32 M CA 2.186 57.400 55.300 -0.142 0.000 1.082 32 M CB -0.416 32.132 32.600 -0.087 0.000 1.262 32 M HN 0.169 nan 8.290 nan 0.000 0.444 33 G N -0.492 108.237 108.800 -0.119 0.000 3.155 33 G HA2 0.288 4.249 3.960 0.001 0.000 0.213 33 G HA3 0.288 4.249 3.960 0.001 0.000 0.213 33 G C -0.226 174.637 174.900 -0.063 0.000 1.196 33 G CA -0.216 44.843 45.100 -0.070 0.000 0.846 33 G HN 0.296 nan 8.290 nan 0.000 0.516 34 V N 1.053 120.887 119.914 -0.134 0.000 2.465 34 V HA 0.366 4.487 4.120 0.001 0.000 0.279 34 V C 1.073 177.147 176.094 -0.033 0.000 1.045 34 V CA 0.351 62.603 62.300 -0.079 0.000 0.938 34 V CB 1.540 33.224 31.823 -0.231 0.000 0.986 34 V HN 0.339 nan 8.190 nan 0.000 0.467 35 S N 1.278 116.998 115.700 0.034 0.000 2.589 35 S HA 0.089 4.560 4.470 0.001 0.000 0.235 35 S C 0.428 175.062 174.600 0.057 0.000 1.051 35 S CA -0.092 58.128 58.200 0.033 0.000 0.978 35 S CB -0.117 63.103 63.200 0.035 0.000 0.929 35 S HN 0.770 nan 8.310 nan 0.000 0.523 36 D N 4.047 124.515 120.400 0.114 0.000 2.412 36 D HA 0.222 4.863 4.640 0.001 0.000 0.257 36 D C -1.298 175.023 176.300 0.036 0.000 1.217 36 D CA -1.530 52.543 54.000 0.121 0.000 0.897 36 D CB 1.084 42.048 40.800 0.273 0.000 1.132 36 D HN 0.021 nan 8.370 nan 0.000 0.493 37 P HA -0.178 nan 4.420 nan 0.000 0.216 37 P C 0.591 177.865 177.300 -0.043 0.000 1.157 37 P CA 1.174 64.268 63.100 -0.010 0.000 0.880 37 P CB 0.194 31.889 31.700 -0.007 0.000 0.791 38 D N -0.683 119.695 120.400 -0.035 0.000 2.097 38 D HA -0.115 4.526 4.640 0.001 0.000 0.195 38 D C 2.144 178.395 176.300 -0.082 0.000 0.989 38 D CA 1.685 55.636 54.000 -0.081 0.000 0.827 38 D CB -0.940 39.862 40.800 0.003 0.000 0.966 38 D HN 0.039 nan 8.370 nan 0.000 0.456 39 A N 0.784 123.562 122.820 -0.070 0.000 1.908 39 A HA -0.250 4.070 4.320 0.001 0.000 0.218 39 A C 1.946 179.584 177.584 0.090 0.000 1.181 39 A CA 1.655 53.635 52.037 -0.095 0.000 0.627 39 A CB -0.482 18.170 19.000 -0.579 0.000 0.818 39 A HN 0.145 nan 8.150 nan 0.000 0.445 40 K N -0.268 120.146 120.400 0.024 0.000 2.152 40 K HA -0.174 4.147 4.320 0.001 0.000 0.206 40 K C 2.080 178.698 176.600 0.030 0.000 1.048 40 K CA 1.686 58.003 56.287 0.050 0.000 0.933 40 K CB -0.153 32.343 32.500 -0.006 0.000 0.721 40 K HN 0.446 nan 8.250 nan 0.000 0.447 41 K N -0.021 120.324 120.400 -0.091 0.000 2.026 41 K HA -0.105 4.215 4.320 0.001 0.000 0.208 41 K C 1.926 178.407 176.600 -0.198 0.000 1.048 41 K CA 1.445 57.611 56.287 -0.201 0.000 0.929 41 K CB -0.114 32.148 32.500 -0.397 0.000 0.713 41 K HN 0.008 nan 8.250 nan 0.000 0.439 42 F N -0.391 119.517 119.950 -0.070 0.000 2.186 42 F HA -0.153 4.374 4.527 0.001 0.000 0.299 42 F C 2.023 177.704 175.800 -0.197 0.000 1.090 42 F CA 1.114 59.025 58.000 -0.148 0.000 1.307 42 F CB -0.675 38.173 39.000 -0.253 0.000 1.019 42 F HN 0.046 nan 8.300 nan 0.000 0.489 43 Y N -0.242 120.084 120.300 0.043 0.000 2.200 43 Y HA -0.160 4.391 4.550 0.001 0.000 0.290 43 Y C 2.515 178.411 175.900 -0.006 0.000 1.137 43 Y CA 1.187 59.274 58.100 -0.022 0.000 1.163 43 Y CB -0.988 37.446 38.460 -0.044 0.000 0.988 43 Y HN 0.012 nan 8.280 nan 0.000 0.518 44 A N 0.233 123.137 122.820 0.141 0.000 1.877 44 A HA -0.183 4.137 4.320 0.001 0.000 0.216 44 A C 2.208 179.836 177.584 0.073 0.000 1.186 44 A CA 1.945 54.034 52.037 0.087 0.000 0.620 44 A CB -1.099 17.927 19.000 0.043 0.000 0.822 44 A HN 0.471 nan 8.150 nan 0.000 0.443 45 I N -0.451 120.151 120.570 0.054 0.000 2.226 45 I HA -0.215 3.955 4.170 0.001 0.000 0.245 45 I C 2.415 178.581 176.117 0.083 0.000 1.100 45 I CA 1.782 63.123 61.300 0.069 0.000 1.374 45 I CB -0.615 37.429 38.000 0.074 0.000 1.057 45 I HN 0.237 nan 8.210 nan 0.000 0.413 46 T N -0.471 114.111 114.554 0.047 0.000 2.951 46 T HA -0.092 4.259 4.350 0.001 0.000 0.268 46 T C 1.863 176.598 174.700 0.059 0.000 1.073 46 T CA 1.551 63.645 62.100 -0.010 0.000 1.134 46 T CB -0.195 68.540 68.868 -0.220 0.000 0.884 46 T HN 0.350 nan 8.240 nan 0.000 0.479 47 T N 2.123 116.753 114.554 0.127 0.000 2.896 47 T HA 0.179 4.530 4.350 0.001 0.000 0.263 47 T C 1.923 176.759 174.700 0.227 0.000 1.050 47 T CA 0.516 62.778 62.100 0.270 0.000 1.140 47 T CB -0.257 68.754 68.868 0.239 0.000 0.877 47 T HN 0.238 nan 8.240 nan 0.000 0.457 48 L N 0.857 122.173 121.223 0.155 0.000 2.141 48 L HA -0.070 4.271 4.340 0.001 0.000 0.209 48 L C 2.542 179.502 176.870 0.149 0.000 1.094 48 L CA 0.609 55.527 54.840 0.131 0.000 0.763 48 L CB -0.574 41.541 42.059 0.094 0.000 0.908 48 L HN 0.142 nan 8.230 nan 0.000 0.437 49 V N 0.586 120.599 119.914 0.164 0.000 2.255 49 V HA -0.179 3.942 4.120 0.001 0.000 0.247 49 V C -0.341 175.873 176.094 0.201 0.000 1.051 49 V CA 2.212 64.613 62.300 0.169 0.000 1.018 49 V CB -1.671 30.239 31.823 0.144 0.000 0.641 49 V HN 0.394 nan 8.190 nan 0.000 0.445 50 P HA 0.020 nan 4.420 nan 0.000 0.231 50 P C 1.406 178.846 177.300 0.233 0.000 1.168 50 P CA 1.515 64.754 63.100 0.232 0.000 0.779 50 P CB 0.067 31.906 31.700 0.232 0.000 0.844 51 A N 0.428 123.373 122.820 0.208 0.000 1.898 51 A HA -0.119 4.202 4.320 0.001 0.000 0.216 51 A C 2.232 179.962 177.584 0.244 0.000 1.181 51 A CA 1.206 53.370 52.037 0.212 0.000 0.620 51 A CB -1.507 17.581 19.000 0.147 0.000 0.819 51 A HN 0.106 nan 8.150 nan 0.000 0.442 52 I N -0.096 120.580 120.570 0.177 0.000 2.226 52 I HA -0.265 3.905 4.170 0.001 0.000 0.245 52 I C 2.913 179.123 176.117 0.155 0.000 1.100 52 I CA 1.085 62.469 61.300 0.141 0.000 1.374 52 I CB -0.298 37.774 38.000 0.119 0.000 1.057 52 I HN 0.333 nan 8.210 nan 0.000 0.413 53 A N 0.604 123.546 122.820 0.204 0.000 1.972 53 A HA -0.246 4.074 4.320 0.001 0.000 0.219 53 A C 2.225 179.976 177.584 0.278 0.000 1.169 53 A CA 1.295 53.477 52.037 0.241 0.000 0.635 53 A CB -0.952 18.217 19.000 0.282 0.000 0.810 53 A HN 0.484 nan 8.150 nan 0.000 0.446 54 F N 2.231 122.270 119.950 0.147 0.000 2.095 54 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 54 F C 2.647 178.515 175.800 0.112 0.000 1.104 54 F CA 2.589 60.660 58.000 0.118 0.000 1.232 54 F CB -0.852 38.190 39.000 0.069 0.000 0.987 54 F HN 0.328 nan 8.300 nan 0.000 0.475 55 T N -1.752 112.689 114.554 -0.189 0.000 2.867 55 T HA -0.169 4.181 4.350 0.001 0.000 0.268 55 T C 1.881 176.442 174.700 -0.233 0.000 1.057 55 T CA 1.425 63.342 62.100 -0.305 0.000 1.136 55 T CB -0.374 68.458 68.868 -0.061 0.000 0.874 55 T HN 0.262 nan 8.240 nan 0.000 0.466 56 M N -0.420 119.101 119.600 -0.131 0.000 2.334 56 M HA 0.193 4.674 4.480 0.001 0.000 0.266 56 M C 2.019 178.151 176.300 -0.279 0.000 1.082 56 M CA 0.869 56.053 55.300 -0.194 0.000 1.141 56 M CB -1.117 31.369 32.600 -0.190 0.000 1.380 56 M HN 0.281 nan 8.290 nan 0.000 0.440 57 Y N 0.756 120.932 120.300 -0.207 0.000 2.181 57 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 57 Y C 2.414 178.190 175.900 -0.207 0.000 1.146 57 Y CA 1.388 59.377 58.100 -0.184 0.000 1.164 57 Y CB -0.388 38.011 38.460 -0.101 0.000 0.982 57 Y HN 0.107 nan 8.280 nan 0.000 0.515 58 L N -0.195 120.917 121.223 -0.186 0.000 2.046 58 L HA -0.207 4.134 4.340 0.001 0.000 0.208 58 L C 2.591 179.382 176.870 -0.131 0.000 1.077 58 L CA 2.220 56.934 54.840 -0.211 0.000 0.747 58 L CB -1.068 40.724 42.059 -0.445 0.000 0.896 58 L HN 0.272 nan 8.230 nan 0.000 0.432 59 S N -1.189 114.417 115.700 -0.156 0.000 2.419 59 S HA -0.227 4.244 4.470 0.001 0.000 0.233 59 S C 1.918 176.483 174.600 -0.058 0.000 1.016 59 S CA 1.492 59.648 58.200 -0.074 0.000 0.974 59 S CB -0.587 62.577 63.200 -0.060 0.000 0.786 59 S HN 0.548 nan 8.310 nan 0.000 0.492 60 M N 0.185 119.696 119.600 -0.148 0.000 2.200 60 M HA 0.107 4.588 4.480 0.001 0.000 0.265 60 M C 2.227 178.544 176.300 0.027 0.000 1.066 60 M CA 0.944 56.193 55.300 -0.084 0.000 1.127 60 M CB -0.561 31.808 32.600 -0.384 0.000 1.379 60 M HN 0.377 nan 8.290 nan 0.000 0.420 61 L N 1.124 122.344 121.223 -0.005 0.000 2.013 61 L HA -0.178 4.163 4.340 0.001 0.000 0.212 61 L C 1.927 178.843 176.870 0.076 0.000 1.073 61 L CA 1.943 56.826 54.840 0.071 0.000 0.753 61 L CB -0.458 41.651 42.059 0.082 0.000 0.890 61 L HN 0.277 nan 8.230 nan 0.000 0.432 62 L N -1.306 119.946 121.223 0.049 0.000 2.558 62 L HA 0.231 4.572 4.340 0.001 0.000 0.225 62 L C 1.647 178.563 176.870 0.078 0.000 1.128 62 L CA 0.586 55.456 54.840 0.051 0.000 0.868 62 L CB -0.502 41.578 42.059 0.035 0.000 1.006 62 L HN 0.581 nan 8.230 nan 0.000 0.454 63 G N -0.876 107.982 108.800 0.096 0.000 2.194 63 G HA2 -0.400 3.561 3.960 0.001 0.000 0.236 63 G HA3 -0.400 3.561 3.960 0.001 0.000 0.236 63 G C 0.676 175.618 174.900 0.070 0.000 0.987 63 G CA 0.363 45.515 45.100 0.086 0.000 0.635 63 G HN 0.301 nan 8.290 nan 0.000 0.520 64 Y N 1.507 121.802 120.300 -0.010 0.000 2.181 64 Y HA 0.192 4.744 4.550 0.003 0.000 0.288 64 Y C 2.397 178.275 175.900 -0.036 0.000 1.146 64 Y CA 2.615 60.726 58.100 0.018 0.000 1.164 64 Y CB -0.216 38.251 38.460 0.012 0.000 0.982 64 Y HN 0.265 nan 8.280 nan 0.000 0.515 65 G N -0.053 108.597 108.800 -0.250 0.000 3.383 65 G HA2 0.231 4.192 3.960 0.001 0.000 0.251 65 G HA3 0.231 4.192 3.960 0.001 0.000 0.251 65 G C -0.701 173.725 174.900 -0.790 0.000 1.203 65 G CA -0.171 44.389 45.100 -0.900 0.000 0.852 65 G HN 0.199 nan 8.290 nan 0.000 0.531 66 L N 0.443 121.446 121.223 -0.366 0.000 2.322 66 L HA 0.806 5.146 4.340 0.001 0.000 0.281 66 L C -0.257 176.593 176.870 -0.033 0.000 1.014 66 L CA -0.276 54.376 54.840 -0.314 0.000 0.815 66 L CB 2.391 44.207 42.059 -0.404 0.000 1.247 66 L HN -0.044 nan 8.230 nan 0.000 0.421 67 T N 4.444 119.025 114.554 0.045 0.000 2.838 67 T HA 0.615 4.966 4.350 0.001 0.000 0.292 67 T C -1.062 173.629 174.700 -0.015 0.000 1.113 67 T CA -0.754 61.382 62.100 0.060 0.000 1.008 67 T CB 1.058 70.007 68.868 0.135 0.000 1.259 67 T HN 0.483 nan 8.240 nan 0.000 0.520 68 M N 3.143 122.730 119.600 -0.021 0.000 2.205 68 M HA 0.497 4.978 4.480 0.001 0.000 0.344 68 M C -1.053 175.241 176.300 -0.009 0.000 1.085 68 M CA -0.716 54.561 55.300 -0.038 0.000 1.001 68 M CB 1.114 33.683 32.600 -0.052 0.000 1.626 68 M HN 0.328 nan 8.290 nan 0.000 0.442 69 V N 6.273 126.191 119.914 0.007 0.000 2.407 69 V HA 0.454 4.574 4.120 0.001 0.000 0.291 69 V C -2.216 173.900 176.094 0.036 0.000 1.018 69 V CA -1.461 60.894 62.300 0.092 0.000 0.842 69 V CB 1.879 33.849 31.823 0.245 0.000 0.996 69 V HN 0.612 nan 8.190 nan 0.000 0.426 70 P HA 0.539 nan 4.420 nan 0.000 0.287 70 P C -1.201 176.181 177.300 0.136 0.000 1.281 70 P CA -0.036 63.052 63.100 -0.020 0.000 0.781 70 P CB 0.980 32.685 31.700 0.009 0.000 0.903 71 F N -1.944 118.000 119.950 -0.010 0.000 2.807 71 F HA 0.592 5.120 4.527 0.001 0.000 0.316 71 F C 0.588 176.342 175.800 -0.078 0.000 1.162 71 F CA -0.827 57.175 58.000 0.004 0.000 0.910 71 F CB -0.008 39.042 39.000 0.084 0.000 1.314 71 F HN 0.461 nan 8.300 nan 0.000 0.454 72 G N 0.740 109.641 108.800 0.168 0.000 2.467 72 G HA2 0.256 4.216 3.960 0.001 0.000 0.302 72 G HA3 0.256 4.216 3.960 0.001 0.000 0.302 72 G C 1.199 176.019 174.900 -0.134 0.000 0.930 72 G CA 1.643 46.682 45.100 -0.102 0.000 1.008 72 G HN 2.730 nan 8.290 nan 0.000 0.512 73 G N -1.580 107.169 108.800 -0.086 0.000 2.399 73 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 73 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 73 G C 0.322 175.149 174.900 -0.122 0.000 1.096 73 G CA 0.671 45.714 45.100 -0.094 0.000 0.650 73 G HN 1.013 nan 8.290 nan 0.000 0.512 74 E N 0.554 120.635 120.200 -0.199 0.000 2.259 74 E HA 0.568 4.919 4.350 0.001 0.000 0.257 74 E C -0.621 175.822 176.600 -0.261 0.000 0.998 74 E CA -0.836 55.433 56.400 -0.218 0.000 0.866 74 E CB 0.884 30.432 29.700 -0.253 0.000 1.220 74 E HN 0.227 nan 8.360 nan 0.000 0.415 75 Q N 1.723 121.397 119.800 -0.211 0.000 2.430 75 Q HA 0.255 4.595 4.340 0.001 0.000 0.245 75 Q C -0.892 174.968 176.000 -0.233 0.000 1.021 75 Q CA -0.287 55.402 55.803 -0.191 0.000 0.867 75 Q CB 0.691 29.360 28.738 -0.116 0.000 1.210 75 Q HN 0.332 nan 8.270 nan 0.000 0.487 76 N N 4.563 123.067 118.700 -0.327 0.000 2.434 76 N HA 0.299 5.040 4.740 0.001 0.000 0.272 76 N C -2.452 172.973 175.510 -0.142 0.000 1.040 76 N CA -1.317 51.543 53.050 -0.316 0.000 0.956 76 N CB 1.494 39.586 38.487 -0.659 0.000 1.108 76 N HN 0.233 nan 8.380 nan 0.000 0.481 77 P HA 0.297 nan 4.420 nan 0.000 0.287 77 P C -0.678 176.549 177.300 -0.121 0.000 1.294 77 P CA -0.217 62.799 63.100 -0.141 0.000 0.776 77 P CB 0.948 32.557 31.700 -0.153 0.000 0.889 78 I N 4.814 125.317 120.570 -0.111 0.000 2.418 78 I HA 0.209 4.380 4.170 0.001 0.000 0.287 78 I C 0.012 176.072 176.117 -0.096 0.000 1.008 78 I CA -1.107 60.191 61.300 -0.003 0.000 1.104 78 I CB 1.025 39.106 38.000 0.135 0.000 1.264 78 I HN 0.299 nan 8.210 nan 0.000 0.438 79 Y N 6.052 126.375 120.300 0.039 0.000 2.620 79 Y HA 0.021 4.572 4.550 0.001 0.000 0.352 79 Y C 1.392 177.256 175.900 -0.060 0.000 1.140 79 Y CA -0.184 57.848 58.100 -0.114 0.000 1.529 79 Y CB 0.201 38.542 38.460 -0.199 0.000 1.321 79 Y HN 0.644 nan 8.280 nan 0.000 0.501 80 W N 0.726 122.090 121.300 0.107 0.000 2.519 80 W HA 0.021 4.681 4.660 -0.000 0.000 0.266 80 W C 1.119 177.701 176.519 0.106 0.000 1.253 80 W CA 0.816 58.269 57.345 0.180 0.000 1.274 80 W CB -0.697 28.794 29.460 0.052 0.000 1.114 80 W HN 0.525 nan 8.180 nan 0.000 0.596 81 A N 2.094 124.520 122.820 -0.657 0.000 2.070 81 A HA -0.161 4.159 4.320 0.001 0.000 0.220 81 A C 2.167 179.459 177.584 -0.487 0.000 1.159 81 A CA 1.273 52.911 52.037 -0.665 0.000 0.656 81 A CB -0.744 17.740 19.000 -0.860 0.000 0.800 81 A HN 0.320 nan 8.150 nan 0.000 0.453 82 R N -1.428 118.645 120.500 -0.711 0.000 2.105 82 R HA -0.203 4.138 4.340 0.001 0.000 0.239 82 R C 1.793 177.218 176.300 -1.458 0.000 1.135 82 R CA 1.907 57.218 56.100 -1.316 0.000 0.967 82 R CB -0.563 28.640 30.300 -1.827 0.000 0.861 82 R HN 0.760 nan 8.270 nan 0.000 0.442 83 Y N 0.259 120.234 120.300 -0.542 0.000 2.263 83 Y HA -0.014 4.536 4.550 0.001 0.000 0.292 83 Y C 2.599 178.453 175.900 -0.078 0.000 1.130 83 Y CA 0.638 58.611 58.100 -0.212 0.000 1.179 83 Y CB -0.512 37.944 38.460 -0.007 0.000 0.998 83 Y HN 0.059 nan 8.280 nan 0.000 0.532 84 A N 0.238 123.149 122.820 0.152 0.000 1.978 84 A HA -0.256 4.064 4.320 0.001 0.000 0.220 84 A C 2.027 179.728 177.584 0.195 0.000 1.170 84 A CA 2.014 54.174 52.037 0.204 0.000 0.636 84 A CB -0.777 18.422 19.000 0.331 0.000 0.810 84 A HN 0.472 nan 8.150 nan 0.000 0.448 85 D N -0.879 119.513 120.400 -0.013 0.000 2.088 85 D HA -0.197 4.444 4.640 0.001 0.000 0.191 85 D C 1.779 178.181 176.300 0.170 0.000 0.992 85 D CA 1.501 55.517 54.000 0.027 0.000 0.831 85 D CB -0.368 40.303 40.800 -0.215 0.000 0.973 85 D HN 0.548 nan 8.370 nan 0.000 0.447 86 W N 0.948 122.206 121.300 -0.070 0.000 2.350 86 W HA -0.087 4.574 4.660 0.002 0.000 0.289 86 W C 2.380 178.827 176.519 -0.121 0.000 1.215 86 W CA 0.147 57.401 57.345 -0.152 0.000 1.236 86 W CB -1.534 27.767 29.460 -0.264 0.000 1.130 86 W HN 0.146 nan 8.180 nan 0.000 0.541 87 L N -0.555 120.713 121.223 0.074 0.000 2.127 87 L HA -0.197 4.143 4.340 0.001 0.000 0.211 87 L C 1.893 178.566 176.870 -0.328 0.000 1.089 87 L CA 2.067 56.797 54.840 -0.183 0.000 0.757 87 L CB -0.765 41.094 42.059 -0.333 0.000 0.899 87 L HN -0.174 nan 8.230 nan 0.000 0.434 88 F N -1.465 118.543 119.950 0.097 0.000 2.500 88 F HA 0.090 4.619 4.527 0.003 0.000 0.285 88 F C 2.474 178.322 175.800 0.079 0.000 1.088 88 F CA 0.899 58.949 58.000 0.083 0.000 1.432 88 F CB -1.118 37.928 39.000 0.077 0.000 1.131 88 F HN 0.096 nan 8.300 nan 0.000 0.582 89 T N -2.736 111.976 114.554 0.262 0.000 2.942 89 T HA -0.116 4.235 4.350 0.001 0.000 0.265 89 T C 1.976 176.724 174.700 0.079 0.000 1.062 89 T CA 1.534 63.735 62.100 0.168 0.000 1.139 89 T CB -1.107 67.859 68.868 0.164 0.000 0.883 89 T HN 0.312 nan 8.240 nan 0.000 0.468 90 T N 0.460 115.026 114.554 0.021 0.000 2.821 90 T HA 0.042 4.393 4.350 0.001 0.000 0.267 90 T C -0.594 174.196 174.700 0.150 0.000 1.046 90 T CA 0.619 62.699 62.100 -0.034 0.000 1.139 90 T CB -1.635 67.064 68.868 -0.280 0.000 0.871 90 T HN 0.329 nan 8.240 nan 0.000 0.454 91 P HA 0.120 nan 4.420 nan 0.000 0.220 91 P C 1.544 178.928 177.300 0.141 0.000 1.148 91 P CA 0.616 63.803 63.100 0.145 0.000 0.803 91 P CB -0.250 31.519 31.700 0.115 0.000 0.782 92 L N -1.591 119.713 121.223 0.135 0.000 2.109 92 L HA -0.085 4.255 4.340 0.001 0.000 0.207 92 L C 2.442 179.375 176.870 0.105 0.000 1.086 92 L CA 1.009 55.920 54.840 0.119 0.000 0.760 92 L CB -0.805 41.327 42.059 0.122 0.000 0.910 92 L HN -0.088 nan 8.230 nan 0.000 0.437 93 L N -0.693 120.578 121.223 0.080 0.000 2.093 93 L HA -0.210 4.131 4.340 0.001 0.000 0.208 93 L C 2.388 179.312 176.870 0.090 0.000 1.085 93 L CA 1.073 55.899 54.840 -0.024 0.000 0.755 93 L CB -0.388 41.588 42.059 -0.139 0.000 0.904 93 L HN 0.246 nan 8.230 nan 0.000 0.435 94 L N -0.777 120.538 121.223 0.153 0.000 2.201 94 L HA -0.220 4.121 4.340 0.001 0.000 0.212 94 L C 2.484 179.438 176.870 0.140 0.000 1.105 94 L CA 0.877 55.794 54.840 0.128 0.000 0.775 94 L CB -0.352 41.788 42.059 0.134 0.000 0.913 94 L HN 0.325 nan 8.230 nan 0.000 0.440 95 L N -0.358 120.944 121.223 0.133 0.000 2.056 95 L HA -0.215 4.125 4.340 0.001 0.000 0.207 95 L C 2.193 179.150 176.870 0.145 0.000 1.078 95 L CA 1.367 56.273 54.840 0.111 0.000 0.749 95 L CB -0.348 41.763 42.059 0.087 0.000 0.901 95 L HN 0.309 nan 8.230 nan 0.000 0.433 96 D N 0.008 120.539 120.400 0.218 0.000 2.123 96 D HA -0.209 4.432 4.640 0.001 0.000 0.196 96 D C 2.329 178.826 176.300 0.329 0.000 0.992 96 D CA 1.235 55.454 54.000 0.366 0.000 0.833 96 D CB -0.118 40.939 40.800 0.428 0.000 0.954 96 D HN 0.288 nan 8.370 nan 0.000 0.455 97 L N 0.389 121.775 121.223 0.273 0.000 2.046 97 L HA -0.139 4.201 4.340 0.001 0.000 0.208 97 L C 2.589 179.472 176.870 0.021 0.000 1.077 97 L CA 1.140 56.114 54.840 0.224 0.000 0.747 97 L CB -0.478 41.743 42.059 0.269 0.000 0.896 97 L HN -0.029 nan 8.230 nan 0.000 0.432 98 A N 0.327 123.165 122.820 0.029 0.000 1.877 98 A HA -0.166 4.155 4.320 0.001 0.000 0.216 98 A C 2.259 179.781 177.584 -0.103 0.000 1.186 98 A CA 1.475 53.468 52.037 -0.073 0.000 0.620 98 A CB -0.741 18.293 19.000 0.056 0.000 0.822 98 A HN 0.351 nan 8.150 nan 0.000 0.443 99 L N -1.191 120.038 121.223 0.009 0.000 2.093 99 L HA -0.162 4.178 4.340 0.001 0.000 0.208 99 L C 2.508 179.431 176.870 0.089 0.000 1.085 99 L CA 0.667 55.505 54.840 -0.003 0.000 0.755 99 L CB -0.594 41.396 42.059 -0.114 0.000 0.904 99 L HN 0.343 nan 8.230 nan 0.000 0.435 100 L N 0.375 121.726 121.223 0.213 0.000 1.978 100 L HA -0.222 4.119 4.340 0.001 0.000 0.218 100 L C 2.421 179.192 176.870 -0.165 0.000 1.075 100 L CA 2.257 57.142 54.840 0.074 0.000 0.767 100 L CB -0.641 41.402 42.059 -0.026 0.000 0.890 100 L HN 0.260 nan 8.230 nan 0.000 0.434 101 V N -2.871 116.782 119.914 -0.436 0.000 3.630 101 V HA 0.108 4.228 4.120 0.001 0.000 0.273 101 V C 0.845 176.718 176.094 -0.367 0.000 1.248 101 V CA 0.813 62.764 62.300 -0.582 0.000 1.170 101 V CB -1.174 29.930 31.823 -1.198 0.000 0.899 101 V HN 0.711 nan 8.190 nan 0.000 0.457 102 D N 0.126 120.394 120.400 -0.221 0.000 2.746 102 D HA -0.167 4.474 4.640 0.001 0.000 0.236 102 D C 0.451 176.681 176.300 -0.116 0.000 1.129 102 D CA 0.790 54.711 54.000 -0.132 0.000 0.691 102 D CB -1.184 39.556 40.800 -0.100 0.000 1.077 102 D HN 1.223 nan 8.370 nan 0.000 0.432 103 A N 0.812 123.552 122.820 -0.134 0.000 2.531 103 A HA 0.247 4.567 4.320 0.001 0.000 0.236 103 A C 0.545 178.153 177.584 0.040 0.000 1.062 103 A CA 0.285 52.325 52.037 0.004 0.000 0.760 103 A CB 0.379 19.439 19.000 0.099 0.000 0.995 103 A HN 0.354 nan 8.150 nan 0.000 0.501 104 D N 1.391 121.836 120.400 0.075 0.000 2.449 104 D HA 0.038 4.679 4.640 0.001 0.000 0.236 104 D C 1.373 177.709 176.300 0.059 0.000 1.149 104 D CA 0.469 54.503 54.000 0.056 0.000 0.878 104 D CB 0.594 41.431 40.800 0.061 0.000 1.198 104 D HN 0.625 nan 8.370 nan 0.000 0.446 105 Q N 1.143 120.968 119.800 0.041 0.000 2.226 105 Q HA -0.075 4.266 4.340 0.001 0.000 0.204 105 Q C 1.980 178.011 176.000 0.052 0.000 0.975 105 Q CA 1.203 57.031 55.803 0.042 0.000 0.866 105 Q CB -0.016 28.740 28.738 0.030 0.000 0.915 105 Q HN 0.632 nan 8.270 nan 0.000 0.440 106 G N 0.211 109.041 108.800 0.050 0.000 2.443 106 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 106 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 106 G C 1.322 176.263 174.900 0.068 0.000 1.131 106 G CA 1.076 46.209 45.100 0.053 0.000 0.775 106 G HN 0.241 nan 8.290 nan 0.000 0.547 107 T N 1.180 115.779 114.554 0.076 0.000 2.896 107 T HA 0.053 4.404 4.350 0.001 0.000 0.263 107 T C 2.377 177.141 174.700 0.106 0.000 1.050 107 T CA 0.463 62.611 62.100 0.080 0.000 1.140 107 T CB -0.056 68.865 68.868 0.089 0.000 0.877 107 T HN 0.250 nan 8.240 nan 0.000 0.457 108 I N 0.923 121.558 120.570 0.109 0.000 2.226 108 I HA -0.130 4.040 4.170 0.001 0.000 0.245 108 I C 2.276 178.449 176.117 0.093 0.000 1.100 108 I CA 0.820 62.183 61.300 0.105 0.000 1.374 108 I CB -0.325 37.723 38.000 0.080 0.000 1.057 108 I HN 0.178 nan 8.210 nan 0.000 0.413 109 L N 1.217 122.487 121.223 0.080 0.000 2.141 109 L HA -0.080 4.261 4.340 0.001 0.000 0.209 109 L C 2.514 179.438 176.870 0.090 0.000 1.094 109 L CA 1.948 56.831 54.840 0.073 0.000 0.763 109 L CB -0.973 41.120 42.059 0.056 0.000 0.908 109 L HN 0.179 nan 8.230 nan 0.000 0.437 110 A N -0.644 122.244 122.820 0.113 0.000 1.902 110 A HA -0.151 4.169 4.320 0.001 0.000 0.217 110 A C 2.282 179.993 177.584 0.211 0.000 1.181 110 A CA 1.825 53.965 52.037 0.172 0.000 0.623 110 A CB -0.721 18.421 19.000 0.235 0.000 0.818 110 A HN 0.473 nan 8.150 nan 0.000 0.443 111 L N -0.661 120.658 121.223 0.159 0.000 1.994 111 L HA -0.161 4.180 4.340 0.001 0.000 0.208 111 L C 2.568 179.524 176.870 0.142 0.000 1.071 111 L CA 1.272 56.201 54.840 0.148 0.000 0.745 111 L CB -0.550 41.582 42.059 0.121 0.000 0.892 111 L HN 0.248 nan 8.230 nan 0.000 0.431 112 V N 0.005 119.990 119.914 0.118 0.000 2.343 112 V HA -0.207 3.913 4.120 0.001 0.000 0.247 112 V C 2.551 178.696 176.094 0.086 0.000 1.051 112 V CA 1.983 64.343 62.300 0.101 0.000 1.036 112 V CB -1.222 30.653 31.823 0.087 0.000 0.654 112 V HN 0.592 nan 8.190 nan 0.000 0.451 113 G N -0.529 108.319 108.800 0.080 0.000 2.408 113 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 113 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 113 G C 1.752 176.688 174.900 0.060 0.000 1.150 113 G CA 0.894 46.028 45.100 0.057 0.000 0.776 113 G HN 0.595 nan 8.290 nan 0.000 0.542 114 A N 0.676 123.558 122.820 0.103 0.000 1.933 114 A HA -0.091 4.230 4.320 0.001 0.000 0.218 114 A C 2.088 179.738 177.584 0.111 0.000 1.175 114 A CA 2.009 54.117 52.037 0.118 0.000 0.628 114 A CB -0.436 18.734 19.000 0.284 0.000 0.814 114 A HN 0.367 nan 8.150 nan 0.000 0.444 115 D N -0.389 120.085 120.400 0.123 0.000 2.117 115 D HA -0.086 4.555 4.640 0.001 0.000 0.198 115 D C 2.094 178.430 176.300 0.060 0.000 0.982 115 D CA 1.415 55.484 54.000 0.115 0.000 0.828 115 D CB -0.306 40.580 40.800 0.143 0.000 0.967 115 D HN 0.355 nan 8.370 nan 0.000 0.464 116 G N 1.270 110.094 108.800 0.040 0.000 2.440 116 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 116 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 116 G C 1.955 176.857 174.900 0.003 0.000 1.154 116 G CA 0.526 45.630 45.100 0.005 0.000 0.767 116 G HN 0.333 nan 8.290 nan 0.000 0.552 117 I N 0.170 120.749 120.570 0.014 0.000 2.179 117 I HA -0.217 3.954 4.170 0.001 0.000 0.242 117 I C 2.796 178.922 176.117 0.015 0.000 1.088 117 I CA 1.407 62.713 61.300 0.011 0.000 1.357 117 I CB -0.230 37.774 38.000 0.007 0.000 1.051 117 I HN 0.242 nan 8.210 nan 0.000 0.409 118 M N 0.760 120.373 119.600 0.022 0.000 2.073 118 M HA -0.258 4.222 4.480 0.001 0.000 0.258 118 M C 2.250 178.564 176.300 0.023 0.000 1.070 118 M CA 2.103 57.408 55.300 0.009 0.000 1.103 118 M CB -0.006 32.608 32.600 0.024 0.000 1.321 118 M HN 0.095 nan 8.290 nan 0.000 0.405 119 I N -0.024 120.576 120.570 0.051 0.000 2.286 119 I HA -0.113 4.057 4.170 0.001 0.000 0.245 119 I C 2.670 178.845 176.117 0.095 0.000 1.104 119 I CA 1.600 62.984 61.300 0.140 0.000 1.397 119 I CB -2.389 35.693 38.000 0.137 0.000 1.072 119 I HN 0.426 nan 8.210 nan 0.000 0.417 120 G N 1.034 109.839 108.800 0.008 0.000 2.408 120 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 120 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 120 G C 1.716 176.537 174.900 -0.131 0.000 1.150 120 G CA 1.504 46.565 45.100 -0.065 0.000 0.776 120 G HN 0.483 nan 8.290 nan 0.000 0.542 121 T N -1.022 113.491 114.554 -0.068 0.000 2.821 121 T HA 0.070 4.421 4.350 0.001 0.000 0.267 121 T C 2.461 177.114 174.700 -0.077 0.000 1.046 121 T CA 1.468 63.538 62.100 -0.050 0.000 1.139 121 T CB -0.590 68.374 68.868 0.160 0.000 0.871 121 T HN 0.217 nan 8.240 nan 0.000 0.454 122 G N 1.664 110.435 108.800 -0.048 0.000 2.440 122 G HA2 -0.139 3.822 3.960 0.001 0.000 0.218 122 G HA3 -0.139 3.822 3.960 0.001 0.000 0.218 122 G C 1.451 176.239 174.900 -0.187 0.000 1.154 122 G CA 1.061 46.145 45.100 -0.027 0.000 0.767 122 G HN 0.482 nan 8.290 nan 0.000 0.552 123 L N 0.713 121.689 121.223 -0.411 0.000 2.072 123 L HA 0.080 4.421 4.340 0.001 0.000 0.205 123 L C 2.897 179.491 176.870 -0.460 0.000 1.079 123 L CA 1.265 55.669 54.840 -0.728 0.000 0.752 123 L CB -0.522 41.260 42.059 -0.461 0.000 0.906 123 L HN 0.074 nan 8.230 nan 0.000 0.436 124 V N 0.287 119.927 119.914 -0.457 0.000 2.287 124 V HA -0.239 3.882 4.120 0.001 0.000 0.248 124 V C 2.630 178.419 176.094 -0.509 0.000 1.053 124 V CA 1.894 63.825 62.300 -0.615 0.000 1.027 124 V CB -1.654 29.493 31.823 -1.127 0.000 0.646 124 V HN 0.628 nan 8.190 nan 0.000 0.447 125 G N -0.561 108.042 108.800 -0.327 0.000 2.422 125 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 125 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 125 G C 1.737 176.757 174.900 0.200 0.000 1.146 125 G CA 1.020 46.159 45.100 0.065 0.000 0.769 125 G HN 0.626 nan 8.290 nan 0.000 0.547 126 A N 0.276 123.213 122.820 0.195 0.000 1.972 126 A HA 0.178 4.499 4.320 0.001 0.000 0.219 126 A C 2.251 179.871 177.584 0.059 0.000 1.169 126 A CA 1.028 53.191 52.037 0.209 0.000 0.635 126 A CB -0.222 18.837 19.000 0.099 0.000 0.810 126 A HN 0.370 nan 8.150 nan 0.000 0.446 127 L N -0.617 120.583 121.223 -0.039 0.000 2.585 127 L HA 0.069 4.409 4.340 0.001 0.000 0.226 127 L C 0.297 177.154 176.870 -0.022 0.000 1.113 127 L CA -0.137 54.682 54.840 -0.035 0.000 0.876 127 L CB -0.169 41.822 42.059 -0.112 0.000 1.072 127 L HN 0.093 nan 8.230 nan 0.000 0.468 128 T N 0.889 115.420 114.554 -0.038 0.000 2.834 128 T HA 0.044 4.394 4.350 0.001 0.000 0.298 128 T C 1.193 175.920 174.700 0.044 0.000 0.966 128 T CA 0.150 62.263 62.100 0.022 0.000 1.141 128 T CB 0.978 69.903 68.868 0.094 0.000 0.905 128 T HN 0.202 nan 8.240 nan 0.000 0.535 129 K N 1.858 122.320 120.400 0.103 0.000 2.361 129 K HA 0.103 4.423 4.320 0.001 0.000 0.196 129 K C 0.333 177.018 176.600 0.141 0.000 1.039 129 K CA 0.314 56.693 56.287 0.153 0.000 1.001 129 K CB 0.446 33.022 32.500 0.127 0.000 0.795 129 K HN 0.324 nan 8.250 nan 0.000 0.495 130 V N 2.647 122.615 119.914 0.090 0.000 2.353 130 V HA -0.025 4.095 4.120 0.001 0.000 0.264 130 V C 0.748 176.835 176.094 -0.013 0.000 1.049 130 V CA -0.339 61.944 62.300 -0.029 0.000 0.896 130 V CB 0.246 31.876 31.823 -0.322 0.000 1.025 130 V HN 0.190 nan 8.190 nan 0.000 0.475 131 Y N 4.591 124.856 120.300 -0.058 0.000 2.069 131 Y HA -0.306 4.244 4.550 0.001 0.000 0.278 131 Y C 2.522 178.467 175.900 0.076 0.000 1.175 131 Y CA 2.419 60.501 58.100 -0.032 0.000 1.134 131 Y CB -0.130 38.406 38.460 0.127 0.000 0.965 131 Y HN 0.601 nan 8.280 nan 0.000 0.498 132 S N -0.730 114.972 115.700 0.003 0.000 2.400 132 S HA -0.204 4.266 4.470 0.001 0.000 0.232 132 S C 1.662 176.408 174.600 0.243 0.000 1.025 132 S CA 1.364 59.611 58.200 0.079 0.000 0.993 132 S CB -0.582 62.640 63.200 0.037 0.000 0.808 132 S HN 0.519 nan 8.310 nan 0.000 0.478 133 Y N 1.713 122.056 120.300 0.072 0.000 2.439 133 Y HA 0.131 4.681 4.550 0.001 0.000 0.292 133 Y C 2.190 178.152 175.900 0.103 0.000 1.130 133 Y CA -0.200 57.937 58.100 0.062 0.000 1.254 133 Y CB -0.717 37.815 38.460 0.120 0.000 1.000 133 Y HN 0.201 nan 8.280 nan 0.000 0.554 134 R N -0.770 119.809 120.500 0.131 0.000 2.139 134 R HA -0.194 4.147 4.340 0.001 0.000 0.243 134 R C 1.544 177.828 176.300 -0.027 0.000 1.145 134 R CA 1.786 57.888 56.100 0.003 0.000 0.976 134 R CB -0.582 29.449 30.300 -0.449 0.000 0.866 134 R HN 0.266 nan 8.270 nan 0.000 0.449 135 F N -0.779 119.269 119.950 0.163 0.000 2.664 135 F HA 0.002 4.530 4.527 0.001 0.000 0.296 135 F C 2.101 178.010 175.800 0.182 0.000 1.125 135 F CA 0.181 58.291 58.000 0.184 0.000 1.444 135 F CB -0.128 38.877 39.000 0.008 0.000 1.114 135 F HN -0.240 nan 8.300 nan 0.000 0.576 136 V N -1.045 118.980 119.914 0.185 0.000 2.358 136 V HA -0.283 3.838 4.120 0.001 0.000 0.246 136 V C 1.924 177.914 176.094 -0.173 0.000 1.047 136 V CA 1.623 63.882 62.300 -0.068 0.000 1.035 136 V CB -0.853 30.783 31.823 -0.312 0.000 0.658 136 V HN 0.416 nan 8.190 nan 0.000 0.452 137 W N -1.175 120.156 121.300 0.052 0.000 2.388 137 W HA -0.147 4.514 4.660 0.002 0.000 0.294 137 W C 2.440 178.916 176.519 -0.071 0.000 1.212 137 W CA 0.850 58.180 57.345 -0.025 0.000 1.271 137 W CB -0.607 28.828 29.460 -0.042 0.000 1.126 137 W HN 0.336 nan 8.180 nan 0.000 0.535 138 W N 1.327 122.592 121.300 -0.058 0.000 2.342 138 W HA -0.236 4.425 4.660 0.001 0.000 0.297 138 W C 2.339 178.805 176.519 -0.089 0.000 1.213 138 W CA 2.938 60.137 57.345 -0.243 0.000 1.251 138 W CB -0.518 28.788 29.460 -0.257 0.000 1.136 138 W HN -0.132 nan 8.180 nan 0.000 0.526 139 A N 0.104 122.980 122.820 0.093 0.000 1.929 139 A HA -0.128 4.192 4.320 0.001 0.000 0.216 139 A C 1.949 179.412 177.584 -0.202 0.000 1.176 139 A CA 1.734 53.708 52.037 -0.104 0.000 0.628 139 A CB -0.900 18.170 19.000 0.117 0.000 0.816 139 A HN 0.380 nan 8.150 nan 0.000 0.444 140 I N -0.743 119.751 120.570 -0.127 0.000 2.226 140 I HA -0.205 3.966 4.170 0.001 0.000 0.245 140 I C 2.806 178.853 176.117 -0.117 0.000 1.100 140 I CA 1.483 62.718 61.300 -0.108 0.000 1.374 140 I CB -0.145 37.813 38.000 -0.070 0.000 1.057 140 I HN 0.382 nan 8.210 nan 0.000 0.413 141 S N -0.164 115.445 115.700 -0.152 0.000 2.383 141 S HA -0.176 4.294 4.470 0.001 0.000 0.227 141 S C 2.070 176.518 174.600 -0.254 0.000 1.026 141 S CA 2.096 60.188 58.200 -0.179 0.000 0.981 141 S CB -0.276 62.796 63.200 -0.213 0.000 0.818 141 S HN 0.416 nan 8.310 nan 0.000 0.472 142 T N 1.713 115.993 114.554 -0.456 0.000 2.867 142 T HA 0.105 4.456 4.350 0.001 0.000 0.268 142 T C 2.012 176.579 174.700 -0.222 0.000 1.057 142 T CA 1.125 62.953 62.100 -0.454 0.000 1.136 142 T CB -0.503 67.821 68.868 -0.906 0.000 0.874 142 T HN 0.507 nan 8.240 nan 0.000 0.466 143 A N 1.337 124.049 122.820 -0.181 0.000 1.930 143 A HA 0.214 4.535 4.320 0.001 0.000 0.217 143 A C 2.602 180.179 177.584 -0.012 0.000 1.175 143 A CA 1.651 53.636 52.037 -0.086 0.000 0.627 143 A CB -0.943 18.004 19.000 -0.088 0.000 0.815 143 A HN 0.489 nan 8.150 nan 0.000 0.443 144 A N -0.633 122.177 122.820 -0.017 0.000 1.930 144 A HA -0.102 4.218 4.320 0.001 0.000 0.217 144 A C 2.235 179.895 177.584 0.127 0.000 1.175 144 A CA 1.754 53.828 52.037 0.061 0.000 0.627 144 A CB -0.522 18.493 19.000 0.024 0.000 0.815 144 A HN 0.614 nan 8.150 nan 0.000 0.443 145 M N -0.429 119.208 119.600 0.061 0.000 2.067 145 M HA -0.120 4.360 4.480 0.001 0.000 0.260 145 M C 1.839 178.207 176.300 0.112 0.000 1.069 145 M CA 1.786 57.145 55.300 0.097 0.000 1.117 145 M CB -0.277 32.351 32.600 0.047 0.000 1.334 145 M HN 0.407 nan 8.290 nan 0.000 0.407 146 L N -1.050 120.221 121.223 0.080 0.000 2.201 146 L HA -0.203 4.138 4.340 0.001 0.000 0.212 146 L C 2.471 179.433 176.870 0.154 0.000 1.105 146 L CA 0.943 55.844 54.840 0.102 0.000 0.775 146 L CB -0.930 41.163 42.059 0.056 0.000 0.913 146 L HN 0.377 nan 8.230 nan 0.000 0.440 147 Y N 0.985 121.311 120.300 0.044 0.000 2.181 147 Y HA -0.228 4.322 4.550 0.001 0.000 0.288 147 Y C 2.333 178.317 175.900 0.141 0.000 1.146 147 Y CA 1.358 59.501 58.100 0.073 0.000 1.164 147 Y CB -0.150 38.321 38.460 0.017 0.000 0.982 147 Y HN 0.010 nan 8.280 nan 0.000 0.515 148 I N -0.339 120.276 120.570 0.074 0.000 2.179 148 I HA -0.358 3.812 4.170 0.001 0.000 0.242 148 I C 2.345 178.430 176.117 -0.053 0.000 1.088 148 I CA 1.426 62.707 61.300 -0.031 0.000 1.357 148 I CB -0.528 37.511 38.000 0.064 0.000 1.051 148 I HN 0.237 nan 8.210 nan 0.000 0.409 149 L N -0.511 120.738 121.223 0.044 0.000 2.042 149 L HA -0.272 4.068 4.340 0.001 0.000 0.210 149 L C 2.744 179.767 176.870 0.255 0.000 1.076 149 L CA 1.649 56.568 54.840 0.131 0.000 0.749 149 L CB -0.923 41.252 42.059 0.193 0.000 0.893 149 L HN 0.273 nan 8.230 nan 0.000 0.432 150 Y N 0.512 120.865 120.300 0.088 0.000 2.165 150 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 150 Y C 2.387 178.342 175.900 0.093 0.000 1.155 150 Y CA 1.696 59.889 58.100 0.155 0.000 1.164 150 Y CB -0.295 38.138 38.460 -0.046 0.000 0.978 150 Y HN -0.157 nan 8.280 nan 0.000 0.513 151 V N 0.568 120.364 119.914 -0.197 0.000 2.427 151 V HA -0.291 3.830 4.120 0.001 0.000 0.248 151 V C 2.336 178.161 176.094 -0.449 0.000 1.051 151 V CA 1.838 63.885 62.300 -0.421 0.000 1.048 151 V CB -0.633 30.909 31.823 -0.469 0.000 0.666 151 V HN 0.456 nan 8.190 nan 0.000 0.456 152 L N -1.774 119.324 121.223 -0.209 0.000 2.275 152 L HA -0.074 4.267 4.340 0.001 0.000 0.215 152 L C 2.100 178.885 176.870 -0.142 0.000 1.119 152 L CA 1.368 56.172 54.840 -0.060 0.000 0.790 152 L CB -0.401 41.556 42.059 -0.170 0.000 0.919 152 L HN 0.288 nan 8.230 nan 0.000 0.443 153 F N -2.014 117.830 119.950 -0.178 0.000 2.559 153 F HA 0.116 4.644 4.527 0.001 0.000 0.286 153 F C 1.481 176.903 175.800 -0.631 0.000 1.108 153 F CA 0.578 58.341 58.000 -0.395 0.000 1.436 153 F CB 0.223 38.894 39.000 -0.549 0.000 1.130 153 F HN -0.134 nan 8.300 nan 0.000 0.584 154 F N -1.840 117.914 119.950 -0.326 0.000 2.746 154 F HA 0.335 4.862 4.527 0.001 0.000 0.320 154 F C 2.072 177.607 175.800 -0.442 0.000 1.097 154 F CA 0.062 57.817 58.000 -0.408 0.000 1.195 154 F CB -0.231 38.372 39.000 -0.661 0.000 1.056 154 F HN -0.125 nan 8.300 nan 0.000 0.562 155 G N 0.101 108.631 108.800 -0.449 0.000 2.572 155 G HA2 0.040 4.000 3.960 0.001 0.000 0.216 155 G HA3 0.040 4.000 3.960 0.001 0.000 0.216 155 G C 0.293 174.846 174.900 -0.578 0.000 1.133 155 G CA 0.527 45.271 45.100 -0.592 0.000 0.791 155 G HN 0.077 nan 8.290 nan 0.000 0.538 163 M N 1.956 121.525 119.600 -0.051 0.000 2.202 163 M HA 0.455 4.936 4.480 0.001 0.000 0.316 163 M C 0.543 176.819 176.300 -0.040 0.000 1.138 163 M CA -0.530 54.731 55.300 -0.064 0.000 1.151 163 M CB 0.080 32.617 32.600 -0.105 0.000 1.422 163 M HN 0.272 nan 8.290 nan 0.000 0.471 164 R N 1.614 122.094 120.500 -0.034 0.000 2.590 164 R HA 0.204 4.545 4.340 0.001 0.000 0.274 164 R C -2.064 174.222 176.300 -0.022 0.000 1.061 164 R CA -1.087 55.001 56.100 -0.021 0.000 1.081 164 R CB -0.001 30.292 30.300 -0.012 0.000 0.984 164 R HN 0.399 nan 8.270 nan 0.000 0.448 165 P HA -0.181 nan 4.420 nan 0.000 0.222 165 P C 0.260 177.549 177.300 -0.019 0.000 1.142 165 P CA 1.347 64.438 63.100 -0.016 0.000 0.788 165 P CB 0.046 31.738 31.700 -0.013 0.000 0.767 166 E N -0.242 119.948 120.200 -0.018 0.000 2.051 166 E HA -0.100 4.250 4.350 0.001 0.000 0.192 166 E C 2.031 178.610 176.600 -0.035 0.000 0.991 166 E CA 1.142 57.529 56.400 -0.021 0.000 0.799 166 E CB -0.871 28.825 29.700 -0.007 0.000 0.748 166 E HN 0.118 nan 8.360 nan 0.000 0.449 167 V N 1.789 121.681 119.914 -0.036 0.000 2.358 167 V HA -0.240 3.881 4.120 0.001 0.000 0.246 167 V C 2.458 178.543 176.094 -0.015 0.000 1.047 167 V CA 1.835 64.106 62.300 -0.049 0.000 1.035 167 V CB -0.764 31.018 31.823 -0.068 0.000 0.658 167 V HN 0.315 nan 8.190 nan 0.000 0.452 168 A N -0.525 122.291 122.820 -0.008 0.000 1.898 168 A HA -0.218 4.103 4.320 0.001 0.000 0.216 168 A C 2.569 180.175 177.584 0.037 0.000 1.181 168 A CA 2.109 54.171 52.037 0.040 0.000 0.620 168 A CB -0.829 18.181 19.000 0.018 0.000 0.819 168 A HN 0.484 nan 8.150 nan 0.000 0.442 169 S N -0.907 114.787 115.700 -0.009 0.000 2.370 169 S HA -0.154 4.317 4.470 0.001 0.000 0.226 169 S C 2.020 176.578 174.600 -0.071 0.000 1.033 169 S CA 2.331 60.508 58.200 -0.038 0.000 1.011 169 S CB -0.576 62.601 63.200 -0.040 0.000 0.852 169 S HN 0.604 nan 8.310 nan 0.000 0.457 170 T N 1.323 115.833 114.554 -0.073 0.000 2.812 170 T HA 0.021 4.372 4.350 0.001 0.000 0.264 170 T C 1.319 175.929 174.700 -0.150 0.000 1.042 170 T CA 1.209 63.230 62.100 -0.131 0.000 1.140 170 T CB -0.528 68.245 68.868 -0.159 0.000 0.870 170 T HN 0.521 nan 8.240 nan 0.000 0.445 171 F N 2.456 122.279 119.950 -0.211 0.000 2.091 171 F HA -0.107 4.421 4.527 0.001 0.000 0.299 171 F C 2.098 177.775 175.800 -0.204 0.000 1.103 171 F CA 1.369 59.236 58.000 -0.221 0.000 1.228 171 F CB -0.260 38.611 39.000 -0.216 0.000 0.984 171 F HN -0.032 nan 8.300 nan 0.000 0.477 172 K N -0.179 120.007 120.400 -0.356 0.000 2.147 172 K HA -0.108 4.212 4.320 0.001 0.000 0.205 172 K C 2.046 178.418 176.600 -0.380 0.000 1.049 172 K CA 1.477 57.506 56.287 -0.431 0.000 0.936 172 K CB -0.416 31.981 32.500 -0.172 0.000 0.722 172 K HN 0.239 nan 8.250 nan 0.000 0.446 173 V N 1.811 121.554 119.914 -0.285 0.000 2.283 173 V HA -0.213 3.907 4.120 0.001 0.000 0.243 173 V C 2.250 178.175 176.094 -0.281 0.000 1.039 173 V CA 1.474 63.636 62.300 -0.230 0.000 1.016 173 V CB -0.397 31.316 31.823 -0.184 0.000 0.650 173 V HN 0.259 nan 8.190 nan 0.000 0.449 174 L N -0.110 120.891 121.223 -0.370 0.000 2.131 174 L HA -0.178 4.163 4.340 0.001 0.000 0.210 174 L C 2.726 179.406 176.870 -0.317 0.000 1.092 174 L CA 1.696 56.291 54.840 -0.408 0.000 0.759 174 L CB -0.586 41.117 42.059 -0.593 0.000 0.903 174 L HN 0.318 nan 8.230 nan 0.000 0.435 175 R N 0.281 120.454 120.500 -0.545 0.000 2.092 175 R HA -0.144 4.196 4.340 0.001 0.000 0.231 175 R C 2.053 178.110 176.300 -0.405 0.000 1.119 175 R CA 1.405 57.125 56.100 -0.633 0.000 0.970 175 R CB -0.063 29.578 30.300 -1.098 0.000 0.864 175 R HN 0.401 nan 8.270 nan 0.000 0.440 176 N N 0.161 118.686 118.700 -0.291 0.000 2.171 176 N HA -0.115 4.626 4.740 0.001 0.000 0.184 176 N C 1.848 177.332 175.510 -0.043 0.000 1.021 176 N CA 1.296 54.274 53.050 -0.119 0.000 0.854 176 N CB -0.098 38.340 38.487 -0.081 0.000 0.994 176 N HN 0.055 nan 8.380 nan 0.000 0.426 177 V N 1.460 121.350 119.914 -0.040 0.000 2.287 177 V HA -0.240 3.881 4.120 0.001 0.000 0.248 177 V C 2.282 178.445 176.094 0.116 0.000 1.053 177 V CA 1.844 64.180 62.300 0.060 0.000 1.027 177 V CB -0.994 30.885 31.823 0.094 0.000 0.646 177 V HN 0.348 nan 8.190 nan 0.000 0.447 178 T N -0.158 114.413 114.554 0.029 0.000 2.674 178 T HA -0.172 4.178 4.350 0.001 0.000 0.265 178 T C 1.930 176.535 174.700 -0.157 0.000 1.039 178 T CA 1.759 63.778 62.100 -0.135 0.000 1.150 178 T CB -0.284 68.330 68.868 -0.423 0.000 0.864 178 T HN 0.280 nan 8.240 nan 0.000 0.427 179 V N 1.080 120.932 119.914 -0.105 0.000 2.427 179 V HA -0.124 3.997 4.120 0.001 0.000 0.248 179 V C 2.631 178.814 176.094 0.148 0.000 1.051 179 V CA 1.163 63.487 62.300 0.040 0.000 1.048 179 V CB -0.596 31.326 31.823 0.165 0.000 0.666 179 V HN 0.301 nan 8.190 nan 0.000 0.456 180 V N -0.209 119.787 119.914 0.137 0.000 2.307 180 V HA -0.233 3.888 4.120 0.001 0.000 0.245 180 V C 2.226 178.442 176.094 0.203 0.000 1.045 180 V CA 2.052 64.442 62.300 0.149 0.000 1.024 180 V CB -0.415 31.473 31.823 0.109 0.000 0.651 180 V HN 0.438 nan 8.190 nan 0.000 0.449 181 L N -2.024 119.361 121.223 0.270 0.000 2.044 181 L HA -0.117 4.224 4.340 0.001 0.000 0.205 181 L C 2.448 179.625 176.870 0.513 0.000 1.075 181 L CA 1.459 56.502 54.840 0.338 0.000 0.747 181 L CB -0.646 41.640 42.059 0.379 0.000 0.903 181 L HN 0.360 nan 8.230 nan 0.000 0.435 182 W N 0.366 121.788 121.300 0.204 0.000 2.342 182 W HA -0.139 4.522 4.660 0.001 0.000 0.297 182 W C 2.792 179.447 176.519 0.227 0.000 1.213 182 W CA 0.973 58.428 57.345 0.183 0.000 1.251 182 W CB -1.153 28.307 29.460 -0.001 0.000 1.136 182 W HN 0.024 nan 8.180 nan 0.000 0.526 183 S N -0.151 115.791 115.700 0.402 0.000 2.474 183 S HA -0.028 4.443 4.470 0.001 0.000 0.235 183 S C 1.963 176.716 174.600 0.257 0.000 0.997 183 S CA 1.024 59.392 58.200 0.280 0.000 0.949 183 S CB -0.461 62.862 63.200 0.205 0.000 0.766 183 S HN 0.250 nan 8.310 nan 0.000 0.517 184 A N 0.102 123.071 122.820 0.248 0.000 2.016 184 A HA 0.082 4.403 4.320 0.001 0.000 0.217 184 A C 1.638 179.318 177.584 0.159 0.000 1.162 184 A CA 0.593 52.720 52.037 0.149 0.000 0.662 184 A CB -0.642 18.379 19.000 0.034 0.000 0.812 184 A HN 0.483 nan 8.150 nan 0.000 0.450 185 Y N 0.892 121.291 120.300 0.166 0.000 2.128 185 Y HA -0.149 4.401 4.550 0.001 0.000 0.284 185 Y C -0.077 176.054 175.900 0.385 0.000 1.154 185 Y CA 2.229 60.492 58.100 0.271 0.000 1.149 185 Y CB -1.409 37.065 38.460 0.023 0.000 0.976 185 Y HN 0.335 nan 8.280 nan 0.000 0.505 186 P HA -0.132 nan 4.420 nan 0.000 0.218 186 P C 1.698 179.451 177.300 0.754 0.000 1.149 186 P CA 1.651 65.116 63.100 0.609 0.000 0.817 186 P CB -0.086 31.805 31.700 0.319 0.000 0.785 187 V N 0.023 120.213 119.914 0.460 0.000 2.358 187 V HA -0.171 3.950 4.120 0.001 0.000 0.246 187 V C 2.788 179.026 176.094 0.240 0.000 1.047 187 V CA 1.571 64.067 62.300 0.328 0.000 1.035 187 V CB -1.295 30.648 31.823 0.201 0.000 0.658 187 V HN -0.057 nan 8.190 nan 0.000 0.452 188 V N -1.060 118.950 119.914 0.160 0.000 2.295 188 V HA -0.299 3.821 4.120 0.001 0.000 0.246 188 V C 2.046 178.241 176.094 0.169 0.000 1.049 188 V CA 2.367 64.656 62.300 -0.019 0.000 1.024 188 V CB -0.828 30.727 31.823 -0.448 0.000 0.648 188 V HN 0.742 nan 8.190 nan 0.000 0.447 189 W N 0.319 121.782 121.300 0.273 0.000 2.318 189 W HA -0.285 4.376 4.660 0.001 0.000 0.313 189 W C 2.308 178.962 176.519 0.226 0.000 1.221 189 W CA 1.957 59.541 57.345 0.398 0.000 1.266 189 W CB -0.266 29.567 29.460 0.621 0.000 1.150 189 W HN 0.207 nan 8.180 nan 0.000 0.496 190 L N 1.426 123.009 121.223 0.600 0.000 2.042 190 L HA -0.199 4.141 4.340 0.001 0.000 0.210 190 L C 2.206 179.167 176.870 0.152 0.000 1.076 190 L CA 2.435 57.420 54.840 0.242 0.000 0.749 190 L CB -0.886 41.106 42.059 -0.112 0.000 0.893 190 L HN 0.345 nan 8.230 nan 0.000 0.432 191 I N -4.023 116.615 120.570 0.113 0.000 3.860 191 I HA 0.347 4.518 4.170 0.001 0.000 0.319 191 I C 1.197 177.343 176.117 0.049 0.000 1.279 191 I CA 0.285 61.624 61.300 0.065 0.000 1.220 191 I CB -0.921 37.100 38.000 0.036 0.000 1.027 191 I HN 0.152 nan 8.210 nan 0.000 0.428 192 G N 1.502 110.323 108.800 0.035 0.000 2.509 192 G HA2 0.211 4.171 3.960 0.001 0.000 0.269 192 G HA3 0.211 4.171 3.960 0.001 0.000 0.269 192 G C 0.941 175.840 174.900 -0.003 0.000 1.416 192 G CA 0.357 45.460 45.100 0.005 0.000 1.052 192 G HN 0.325 nan 8.290 nan 0.000 0.542 193 S N -1.331 114.372 115.700 0.005 0.000 2.453 193 S HA -0.041 4.430 4.470 0.001 0.000 0.231 193 S C 1.679 176.302 174.600 0.039 0.000 1.005 193 S CA 1.443 59.667 58.200 0.040 0.000 0.949 193 S CB -0.027 63.208 63.200 0.060 0.000 0.774 193 S HN 0.514 nan 8.310 nan 0.000 0.510 194 E N 1.499 121.569 120.200 -0.217 0.000 2.285 194 E HA 0.232 4.582 4.350 0.001 0.000 0.194 194 E C 1.484 177.625 176.600 -0.765 0.000 0.997 194 E CA 0.838 56.883 56.400 -0.591 0.000 0.845 194 E CB -0.205 28.665 29.700 -1.383 0.000 0.782 194 E HN 0.667 nan 8.360 nan 0.000 0.491 195 G N -0.634 107.924 108.800 -0.404 0.000 3.069 195 G HA2 0.370 4.331 3.960 0.001 0.000 0.205 195 G HA3 0.370 4.331 3.960 0.001 0.000 0.205 195 G C 0.983 176.130 174.900 0.412 0.000 1.771 195 G CA 0.124 45.175 45.100 -0.081 0.000 0.739 195 G HN 0.171 nan 8.290 nan 0.000 0.784 196 A N -0.901 122.159 122.820 0.400 0.000 2.119 196 A HA 0.417 4.738 4.320 0.001 0.000 0.216 196 A C 1.952 179.686 177.584 0.250 0.000 1.152 196 A CA 1.695 53.954 52.037 0.370 0.000 0.708 196 A CB -0.716 18.386 19.000 0.171 0.000 0.805 196 A HN 2.240 nan 8.150 nan 0.000 0.460 197 G N -1.074 107.828 108.800 0.171 0.000 2.147 197 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 197 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 197 G C 0.690 175.629 174.900 0.065 0.000 1.005 197 G CA 0.499 45.663 45.100 0.108 0.000 0.713 197 G HN 0.425 nan 8.290 nan 0.000 0.515 198 I N -0.731 119.874 120.570 0.059 0.000 2.333 198 I HA 0.045 4.216 4.170 0.001 0.000 0.246 198 I C 1.098 177.227 176.117 0.020 0.000 1.106 198 I CA 1.025 62.346 61.300 0.036 0.000 1.411 198 I CB 0.192 38.212 38.000 0.034 0.000 1.082 198 I HN 0.094 nan 8.210 nan 0.000 0.420 199 V N 2.594 122.517 119.914 0.016 0.000 2.398 199 V HA 0.277 4.398 4.120 0.001 0.000 0.286 199 V C -2.127 173.973 176.094 0.010 0.000 1.026 199 V CA -1.640 60.660 62.300 0.001 0.000 0.868 199 V CB 0.989 32.799 31.823 -0.022 0.000 0.982 199 V HN 0.034 nan 8.190 nan 0.000 0.443 200 P HA 0.076 nan 4.420 nan 0.000 0.271 200 P C 0.692 178.020 177.300 0.047 0.000 1.233 200 P CA -0.394 62.725 63.100 0.032 0.000 0.789 200 P CB 0.657 32.380 31.700 0.038 0.000 0.951 201 L N 2.335 123.602 121.223 0.074 0.000 2.141 201 L HA -0.174 4.166 4.340 0.001 0.000 0.209 201 L C 1.688 178.645 176.870 0.144 0.000 1.094 201 L CA 2.065 56.975 54.840 0.117 0.000 0.763 201 L CB -1.652 40.493 42.059 0.144 0.000 0.908 201 L HN 0.467 nan 8.230 nan 0.000 0.437 202 N N -1.137 117.650 118.700 0.145 0.000 2.244 202 N HA -0.183 4.557 4.740 0.001 0.000 0.183 202 N C 1.625 177.220 175.510 0.141 0.000 1.016 202 N CA 1.418 54.596 53.050 0.213 0.000 0.866 202 N CB -0.363 38.261 38.487 0.229 0.000 0.980 202 N HN 0.262 nan 8.380 nan 0.000 0.430 203 I N 1.206 121.800 120.570 0.041 0.000 2.353 203 I HA -0.130 4.041 4.170 0.001 0.000 0.248 203 I C 2.482 178.514 176.117 -0.143 0.000 1.119 203 I CA 1.029 62.282 61.300 -0.080 0.000 1.417 203 I CB -1.230 36.736 38.000 -0.057 0.000 1.078 203 I HN 0.445 nan 8.210 nan 0.000 0.421 204 E N 1.054 121.211 120.200 -0.073 0.000 2.058 204 E HA -0.217 4.133 4.350 0.001 0.000 0.194 204 E C 1.989 178.540 176.600 -0.082 0.000 0.997 204 E CA 2.211 58.536 56.400 -0.126 0.000 0.801 204 E CB 0.124 29.811 29.700 -0.023 0.000 0.746 204 E HN 0.387 nan 8.360 nan 0.000 0.450 205 T N 1.658 116.246 114.554 0.057 0.000 2.788 205 T HA -0.172 4.179 4.350 0.001 0.000 0.268 205 T C 1.771 176.479 174.700 0.013 0.000 1.044 205 T CA 1.156 63.338 62.100 0.136 0.000 1.139 205 T CB -0.268 68.703 68.868 0.172 0.000 0.867 205 T HN 0.152 nan 8.240 nan 0.000 0.454 206 L N 1.122 122.156 121.223 -0.314 0.000 2.056 206 L HA 0.070 4.411 4.340 0.001 0.000 0.207 206 L C 2.111 178.760 176.870 -0.367 0.000 1.078 206 L CA 1.523 55.949 54.840 -0.691 0.000 0.749 206 L CB -0.837 40.463 42.059 -1.264 0.000 0.901 206 L HN 0.231 nan 8.230 nan 0.000 0.433 207 L N -1.628 119.413 121.223 -0.303 0.000 2.012 207 L HA -0.235 4.106 4.340 0.001 0.000 0.210 207 L C 2.457 179.223 176.870 -0.173 0.000 1.073 207 L CA 1.301 55.976 54.840 -0.275 0.000 0.748 207 L CB -0.760 41.081 42.059 -0.363 0.000 0.891 207 L HN 0.205 nan 8.230 nan 0.000 0.431 208 F N -0.864 119.048 119.950 -0.063 0.000 2.234 208 F HA -0.187 4.341 4.527 0.001 0.000 0.299 208 F C 2.509 178.378 175.800 0.114 0.000 1.087 208 F CA 1.013 59.025 58.000 0.021 0.000 1.340 208 F CB -0.488 38.605 39.000 0.156 0.000 1.031 208 F HN 0.050 nan 8.300 nan 0.000 0.500 209 M N -0.321 119.446 119.600 0.279 0.000 2.099 209 M HA -0.156 4.325 4.480 0.001 0.000 0.262 209 M C 2.094 178.448 176.300 0.091 0.000 1.067 209 M CA 1.544 56.975 55.300 0.218 0.000 1.124 209 M CB -0.447 32.255 32.600 0.169 0.000 1.353 209 M HN 0.001 nan 8.290 nan 0.000 0.410 210 V N 1.181 121.098 119.914 0.004 0.000 2.407 210 V HA -0.292 3.829 4.120 0.001 0.000 0.248 210 V C 2.493 178.608 176.094 0.035 0.000 1.055 210 V CA 1.486 63.779 62.300 -0.011 0.000 1.049 210 V CB -0.843 30.933 31.823 -0.078 0.000 0.662 210 V HN 0.479 nan 8.190 nan 0.000 0.455 211 L N -0.303 120.938 121.223 0.029 0.000 2.017 211 L HA -0.161 4.179 4.340 0.001 0.000 0.208 211 L C 2.421 179.413 176.870 0.204 0.000 1.073 211 L CA 1.610 56.480 54.840 0.051 0.000 0.745 211 L CB -0.783 41.136 42.059 -0.233 0.000 0.894 211 L HN 0.309 nan 8.230 nan 0.000 0.432 212 D N -0.175 120.391 120.400 0.278 0.000 2.097 212 D HA -0.142 4.498 4.640 0.001 0.000 0.195 212 D C 2.383 178.805 176.300 0.204 0.000 0.989 212 D CA 1.212 55.408 54.000 0.326 0.000 0.827 212 D CB -0.294 40.772 40.800 0.443 0.000 0.966 212 D HN 0.076 nan 8.370 nan 0.000 0.456 213 V N 1.260 121.249 119.914 0.126 0.000 2.287 213 V HA -0.249 3.872 4.120 0.001 0.000 0.248 213 V C 2.508 178.680 176.094 0.131 0.000 1.053 213 V CA 1.921 64.274 62.300 0.088 0.000 1.027 213 V CB -0.630 31.208 31.823 0.026 0.000 0.646 213 V HN 0.143 nan 8.190 nan 0.000 0.447 214 S N 0.519 116.300 115.700 0.134 0.000 2.368 214 S HA -0.138 4.333 4.470 0.001 0.000 0.225 214 S C 2.118 176.854 174.600 0.227 0.000 1.030 214 S CA 1.347 59.642 58.200 0.159 0.000 0.999 214 S CB -0.497 62.782 63.200 0.132 0.000 0.844 214 S HN 0.661 nan 8.310 nan 0.000 0.459 215 A N 1.065 124.025 122.820 0.234 0.000 2.119 215 A HA 0.029 4.349 4.320 0.001 0.000 0.217 215 A C 1.992 179.691 177.584 0.191 0.000 1.153 215 A CA 0.939 53.129 52.037 0.255 0.000 0.692 215 A CB -0.080 19.043 19.000 0.206 0.000 0.799 215 A HN 0.421 nan 8.150 nan 0.000 0.458 216 K N -1.367 119.158 120.400 0.208 0.000 2.313 216 K HA 0.168 4.489 4.320 0.001 0.000 0.215 216 K C 1.750 178.561 176.600 0.352 0.000 1.109 216 K CA 0.845 57.261 56.287 0.214 0.000 0.895 216 K CB -0.127 32.490 32.500 0.195 0.000 1.234 216 K HN 0.167 nan 8.250 nan 0.000 0.463 217 V N 1.342 121.442 119.914 0.310 0.000 2.346 217 V HA -0.094 4.027 4.120 0.001 0.000 0.244 217 V C 2.342 178.658 176.094 0.370 0.000 1.037 217 V CA 2.202 64.722 62.300 0.367 0.000 1.029 217 V CB -0.801 31.113 31.823 0.152 0.000 0.663 217 V HN 0.520 nan 8.190 nan 0.000 0.454 218 G N -0.377 108.580 108.800 0.262 0.000 2.421 218 G HA2 -0.326 3.634 3.960 0.001 0.000 0.216 218 G HA3 -0.326 3.634 3.960 0.001 0.000 0.216 218 G C 1.570 176.618 174.900 0.248 0.000 1.171 218 G CA 1.088 46.320 45.100 0.220 0.000 0.775 218 G HN 0.452 nan 8.290 nan 0.000 0.543 219 F N 2.521 122.547 119.950 0.127 0.000 2.091 219 F HA -0.052 4.475 4.527 0.001 0.000 0.299 219 F C 2.526 178.349 175.800 0.039 0.000 1.103 219 F CA 1.859 59.907 58.000 0.081 0.000 1.228 219 F CB -0.575 38.492 39.000 0.112 0.000 0.984 219 F HN 0.104 nan 8.300 nan 0.000 0.477 220 G N 0.307 109.345 108.800 0.396 0.000 2.422 220 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 220 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 220 G C 1.778 176.650 174.900 -0.045 0.000 1.140 220 G CA 0.880 46.009 45.100 0.048 0.000 0.775 220 G HN 0.449 nan 8.290 nan 0.000 0.545 221 L N 0.085 121.474 121.223 0.276 0.000 2.046 221 L HA -0.020 4.320 4.340 0.001 0.000 0.208 221 L C 2.795 179.699 176.870 0.057 0.000 1.077 221 L CA 0.807 55.802 54.840 0.257 0.000 0.747 221 L CB -0.331 41.897 42.059 0.282 0.000 0.896 221 L HN 0.181 nan 8.230 nan 0.000 0.432 222 I N -0.788 119.770 120.570 -0.020 0.000 2.286 222 I HA -0.294 3.877 4.170 0.001 0.000 0.248 222 I C 2.428 178.425 176.117 -0.200 0.000 1.115 222 I CA 0.868 62.101 61.300 -0.112 0.000 1.392 222 I CB -0.251 37.650 38.000 -0.165 0.000 1.065 222 I HN 0.216 nan 8.210 nan 0.000 0.418 223 L N 0.784 121.825 121.223 -0.303 0.000 1.976 223 L HA -0.149 4.192 4.340 0.001 0.000 0.209 223 L C 2.136 178.803 176.870 -0.338 0.000 1.071 223 L CA 1.960 56.568 54.840 -0.387 0.000 0.746 223 L CB -0.511 41.285 42.059 -0.439 0.000 0.890 223 L HN 0.137 nan 8.230 nan 0.000 0.432 224 L N -0.528 120.503 121.223 -0.321 0.000 2.552 224 L HA 0.002 4.343 4.340 0.001 0.000 0.227 224 L C 1.987 178.797 176.870 -0.101 0.000 1.146 224 L CA 0.081 54.709 54.840 -0.352 0.000 0.858 224 L CB -0.406 41.355 42.059 -0.496 0.000 0.969 224 L HN 0.273 nan 8.230 nan 0.000 0.451 225 R N -0.962 119.513 120.500 -0.041 0.000 2.290 225 R HA 0.157 4.497 4.340 0.001 0.000 0.197 225 R C 0.916 177.227 176.300 0.019 0.000 0.913 225 R CA 0.049 56.174 56.100 0.041 0.000 1.040 225 R CB 0.126 30.462 30.300 0.060 0.000 0.992 225 R HN 0.048 nan 8.270 nan 0.000 0.500 226 S N 0.716 116.390 115.700 -0.044 0.000 2.584 226 S HA 0.181 4.651 4.470 0.001 0.000 0.273 226 S C 1.033 175.652 174.600 0.032 0.000 1.311 226 S CA -0.469 57.704 58.200 -0.044 0.000 1.034 226 S CB 1.556 64.676 63.200 -0.133 0.000 0.939 226 S HN 0.013 nan 8.310 nan 0.000 0.513 227 R N 3.054 123.592 120.500 0.062 0.000 2.307 227 R HA 0.269 4.610 4.340 0.001 0.000 0.199 227 R C 2.003 178.385 176.300 0.137 0.000 1.000 227 R CA 1.186 57.383 56.100 0.160 0.000 1.023 227 R CB -0.935 29.405 30.300 0.067 0.000 0.908 227 R HN 0.707 nan 8.270 nan 0.000 0.473 228 A N 1.079 123.898 122.820 -0.002 0.000 1.978 228 A HA -0.160 4.160 4.320 0.001 0.000 0.220 228 A C 1.964 179.492 177.584 -0.094 0.000 1.170 228 A CA 1.651 53.649 52.037 -0.065 0.000 0.636 228 A CB -0.823 18.082 19.000 -0.158 0.000 0.810 228 A HN 0.557 nan 8.150 nan 0.000 0.448 229 I N -4.578 115.883 120.570 -0.182 0.000 3.001 229 I HA 0.127 4.298 4.170 0.001 0.000 0.268 229 I C 0.159 176.286 176.117 0.016 0.000 1.267 229 I CA 0.095 61.251 61.300 -0.239 0.000 1.472 229 I CB -0.258 37.479 38.000 -0.439 0.000 1.089 229 I HN 0.074 nan 8.210 nan 0.000 0.468 230 F N 2.305 122.298 119.950 0.072 0.000 2.375 230 F HA 0.605 5.133 4.527 0.001 0.000 0.333 230 F C 1.555 177.400 175.800 0.075 0.000 1.104 230 F CA -0.241 57.815 58.000 0.092 0.000 1.149 230 F CB 0.904 39.940 39.000 0.059 0.000 1.190 230 F HN -0.076 nan 8.300 nan 0.000 0.533 231 G N 0.000 108.948 108.800 0.247 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.191 45.100 0.151 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925