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 1qko_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 GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFGE 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 0.000 174.762 174.700 0.104 0.000 1.109 5 T CA 0.000 62.128 62.100 0.047 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 6 G N 1.303 110.144 108.800 0.068 0.000 2.946 6 G HA2 0.267 4.228 3.960 0.002 0.000 0.246 6 G HA3 0.267 4.228 3.960 0.002 0.000 0.246 6 G C 0.719 175.702 174.900 0.139 0.000 0.822 6 G CA 0.371 45.549 45.100 0.130 0.000 1.943 6 G HN 0.466 nan 8.290 nan 0.000 0.580 7 R N -0.833 119.770 120.500 0.172 0.000 5.102 7 R HA 0.110 4.451 4.340 0.002 0.000 0.103 7 R C -0.942 175.533 176.300 0.291 0.000 0.765 7 R CA 0.318 56.531 56.100 0.189 0.000 0.959 7 R CB -1.009 29.357 30.300 0.110 0.000 1.436 7 R HN 0.079 nan 8.270 nan 0.000 0.396 8 P HA -0.187 nan 4.420 nan 0.000 0.217 8 P C 0.867 178.192 177.300 0.042 0.000 1.158 8 P CA 1.623 64.809 63.100 0.143 0.000 0.887 8 P CB -0.114 31.655 31.700 0.116 0.000 0.792 9 E N 0.077 120.344 120.200 0.112 0.000 2.526 9 E HA -0.151 4.200 4.350 0.002 0.000 0.198 9 E C 1.693 178.267 176.600 -0.043 0.000 1.091 9 E CA 0.361 56.808 56.400 0.079 0.000 0.880 9 E CB -1.341 28.497 29.700 0.231 0.000 0.873 9 E HN 0.573 nan 8.360 nan 0.000 0.527 10 W N 0.858 122.113 121.300 -0.074 0.000 2.342 10 W HA -0.193 4.468 4.660 0.002 0.000 0.297 10 W C 1.433 177.861 176.519 -0.152 0.000 1.213 10 W CA 0.496 57.795 57.345 -0.078 0.000 1.251 10 W CB -0.801 28.622 29.460 -0.060 0.000 1.136 10 W HN 0.070 nan 8.180 nan 0.000 0.526 11 I N 0.985 120.650 120.570 -1.508 0.000 2.286 11 I HA -0.144 4.027 4.170 0.002 0.000 0.248 11 I C 2.176 177.820 176.117 -0.788 0.000 1.115 11 I CA 1.335 61.657 61.300 -1.631 0.000 1.392 11 I CB -0.881 35.975 38.000 -1.907 0.000 1.065 11 I HN 0.037 nan 8.210 nan 0.000 0.418 12 W N -0.886 120.256 121.300 -0.263 0.000 2.436 12 W HA -0.124 4.537 4.660 0.002 0.000 0.284 12 W C 2.159 178.678 176.519 -0.001 0.000 1.225 12 W CA -0.343 56.937 57.345 -0.108 0.000 1.271 12 W CB -0.420 29.004 29.460 -0.060 0.000 1.114 12 W HN 0.102 nan 8.180 nan 0.000 0.559 13 L N 0.654 121.985 121.223 0.180 0.000 2.056 13 L HA -0.049 4.291 4.340 0.002 0.000 0.207 13 L C 2.511 179.506 176.870 0.208 0.000 1.078 13 L CA 2.030 57.010 54.840 0.234 0.000 0.749 13 L CB -1.687 40.434 42.059 0.104 0.000 0.901 13 L HN 0.009 nan 8.230 nan 0.000 0.433 14 A N -1.246 121.652 122.820 0.129 0.000 1.930 14 A HA -0.143 4.178 4.320 0.002 0.000 0.217 14 A C 2.352 179.985 177.584 0.081 0.000 1.175 14 A CA 1.271 53.394 52.037 0.143 0.000 0.627 14 A CB -0.628 18.511 19.000 0.232 0.000 0.815 14 A HN 0.362 nan 8.150 nan 0.000 0.443 15 L N -0.735 120.506 121.223 0.030 0.000 2.056 15 L HA -0.094 4.247 4.340 0.002 0.000 0.207 15 L C 2.620 179.490 176.870 -0.001 0.000 1.078 15 L CA 1.299 56.158 54.840 0.031 0.000 0.749 15 L CB -0.615 41.491 42.059 0.078 0.000 0.901 15 L HN 0.482 nan 8.230 nan 0.000 0.433 16 G N -1.284 107.490 108.800 -0.044 0.000 2.418 16 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 16 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 16 G C 1.457 176.180 174.900 -0.296 0.000 1.158 16 G CA 1.174 46.046 45.100 -0.379 0.000 0.771 16 G HN 0.310 nan 8.290 nan 0.000 0.545 17 T N 1.733 116.274 114.554 -0.022 0.000 2.684 17 T HA -0.044 4.307 4.350 0.002 0.000 0.267 17 T C 2.822 177.655 174.700 0.221 0.000 1.036 17 T CA 1.708 63.884 62.100 0.126 0.000 1.148 17 T CB -0.439 68.504 68.868 0.124 0.000 0.863 17 T HN 0.375 nan 8.240 nan 0.000 0.436 18 A N 1.158 124.058 122.820 0.133 0.000 1.902 18 A HA 0.010 4.331 4.320 0.002 0.000 0.217 18 A C 2.318 179.931 177.584 0.048 0.000 1.181 18 A CA 1.237 53.338 52.037 0.106 0.000 0.623 18 A CB -0.844 18.197 19.000 0.068 0.000 0.818 18 A HN 0.486 nan 8.150 nan 0.000 0.443 19 L N -1.122 120.105 121.223 0.006 0.000 2.141 19 L HA -0.170 4.171 4.340 0.002 0.000 0.209 19 L C 2.722 179.578 176.870 -0.024 0.000 1.094 19 L CA 0.821 55.644 54.840 -0.027 0.000 0.763 19 L CB -0.475 41.556 42.059 -0.048 0.000 0.908 19 L HN 0.335 nan 8.230 nan 0.000 0.437 20 M N -0.449 119.159 119.600 0.014 0.000 2.156 20 M HA -0.031 4.450 4.480 0.002 0.000 0.264 20 M C 2.408 178.741 176.300 0.054 0.000 1.067 20 M CA 1.652 56.995 55.300 0.072 0.000 1.131 20 M CB -1.728 30.973 32.600 0.167 0.000 1.368 20 M HN 0.252 nan 8.290 nan 0.000 0.416 21 G N 0.201 109.040 108.800 0.065 0.000 2.418 21 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 21 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 21 G C 1.710 176.498 174.900 -0.187 0.000 1.158 21 G CA 0.422 45.369 45.100 -0.254 0.000 0.771 21 G HN 0.384 nan 8.290 nan 0.000 0.545 22 L N 0.663 121.824 121.223 -0.103 0.000 2.093 22 L HA 0.053 4.394 4.340 0.002 0.000 0.208 22 L C 3.145 179.934 176.870 -0.136 0.000 1.085 22 L CA 0.907 55.688 54.840 -0.098 0.000 0.755 22 L CB -0.547 41.467 42.059 -0.075 0.000 0.904 22 L HN 0.325 nan 8.230 nan 0.000 0.435 23 G N -0.795 107.893 108.800 -0.186 0.000 2.402 23 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 23 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 23 G C 1.575 176.196 174.900 -0.465 0.000 1.162 23 G CA 1.184 46.044 45.100 -0.401 0.000 0.777 23 G HN 0.254 nan 8.290 nan 0.000 0.539 24 T N 1.524 115.976 114.554 -0.170 0.000 2.684 24 T HA -0.068 4.283 4.350 0.002 0.000 0.267 24 T C 2.431 177.120 174.700 -0.018 0.000 1.036 24 T CA 1.052 63.139 62.100 -0.021 0.000 1.148 24 T CB -0.243 68.606 68.868 -0.032 0.000 0.863 24 T HN 0.151 nan 8.240 nan 0.000 0.436 25 L N -0.463 120.719 121.223 -0.068 0.000 2.046 25 L HA -0.093 4.248 4.340 0.002 0.000 0.208 25 L C 2.407 179.290 176.870 0.022 0.000 1.077 25 L CA 1.492 56.315 54.840 -0.028 0.000 0.747 25 L CB -0.630 41.401 42.059 -0.047 0.000 0.896 25 L HN 0.253 nan 8.230 nan 0.000 0.432 26 Y N 0.505 120.727 120.300 -0.130 0.000 2.097 26 Y HA -0.293 4.258 4.550 0.001 0.000 0.282 26 Y C 2.378 178.332 175.900 0.090 0.000 1.152 26 Y CA 1.427 59.477 58.100 -0.084 0.000 1.136 26 Y CB -0.455 37.880 38.460 -0.209 0.000 0.975 26 Y HN -0.029 nan 8.280 nan 0.000 0.498 27 F N -0.124 119.837 119.950 0.018 0.000 2.161 27 F HA -0.226 4.302 4.527 0.001 0.000 0.300 27 F C 2.396 178.212 175.800 0.026 0.000 1.089 27 F CA 1.056 59.066 58.000 0.016 0.000 1.282 27 F CB -1.418 37.663 39.000 0.135 0.000 1.010 27 F HN 0.112 nan 8.300 nan 0.000 0.485 28 L N -0.795 120.539 121.223 0.185 0.000 1.994 28 L HA -0.226 4.115 4.340 0.002 0.000 0.208 28 L C 2.429 179.301 176.870 0.004 0.000 1.071 28 L CA 0.973 55.865 54.840 0.087 0.000 0.745 28 L CB -0.747 41.343 42.059 0.051 0.000 0.892 28 L HN -0.051 nan 8.230 nan 0.000 0.431 29 V N -0.184 119.713 119.914 -0.028 0.000 2.295 29 V HA -0.320 3.801 4.120 0.002 0.000 0.246 29 V C 2.487 178.517 176.094 -0.106 0.000 1.049 29 V CA 1.931 64.196 62.300 -0.059 0.000 1.024 29 V CB -0.567 31.231 31.823 -0.041 0.000 0.648 29 V HN 0.428 nan 8.190 nan 0.000 0.447 30 K N 0.352 120.647 120.400 -0.174 0.000 2.103 30 K HA -0.177 4.144 4.320 0.002 0.000 0.207 30 K C 1.988 178.467 176.600 -0.203 0.000 1.048 30 K CA 1.669 57.861 56.287 -0.158 0.000 0.930 30 K CB -0.537 31.839 32.500 -0.207 0.000 0.716 30 K HN 0.535 nan 8.250 nan 0.000 0.444 31 G N 0.323 108.952 108.800 -0.284 0.000 2.650 31 G HA2 -0.142 3.819 3.960 0.002 0.000 0.214 31 G HA3 -0.142 3.819 3.960 0.002 0.000 0.214 31 G C 1.266 175.914 174.900 -0.420 0.000 1.136 31 G CA 0.096 44.737 45.100 -0.764 0.000 0.789 31 G HN 0.206 nan 8.290 nan 0.000 0.536 32 M N 0.768 120.237 119.600 -0.217 0.000 2.159 32 M HA -0.007 4.474 4.480 0.002 0.000 0.263 32 M C 1.959 178.180 176.300 -0.131 0.000 1.063 32 M CA 1.070 56.289 55.300 -0.134 0.000 1.110 32 M CB -0.075 32.477 32.600 -0.079 0.000 1.374 32 M HN 0.211 nan 8.290 nan 0.000 0.411 33 G N 1.214 109.930 108.800 -0.140 0.000 3.209 33 G HA2 0.421 4.382 3.960 0.002 0.000 0.274 33 G HA3 0.421 4.382 3.960 0.002 0.000 0.274 33 G C -0.835 174.003 174.900 -0.104 0.000 0.850 33 G CA -0.168 44.881 45.100 -0.086 0.000 1.907 33 G HN 0.152 nan 8.290 nan 0.000 0.591 34 V N 0.727 120.571 119.914 -0.115 0.000 2.653 34 V HA 0.252 4.373 4.120 0.002 0.000 0.298 34 V C 0.254 176.333 176.094 -0.025 0.000 1.097 34 V CA -0.469 61.779 62.300 -0.088 0.000 0.908 34 V CB 1.497 33.145 31.823 -0.292 0.000 1.024 34 V HN 0.444 nan 8.190 nan 0.000 0.435 35 S N 1.622 117.349 115.700 0.046 0.000 2.641 35 S HA 0.078 4.549 4.470 0.002 0.000 0.239 35 S C 0.553 175.188 174.600 0.060 0.000 1.081 35 S CA -0.029 58.196 58.200 0.042 0.000 0.904 35 S CB 0.150 63.379 63.200 0.048 0.000 0.803 35 S HN 0.940 nan 8.310 nan 0.000 0.510 36 D N 3.049 123.516 120.400 0.113 0.000 2.520 36 D HA 0.066 4.707 4.640 0.002 0.000 0.243 36 D C -1.788 174.542 176.300 0.050 0.000 1.160 36 D CA -1.240 52.827 54.000 0.111 0.000 0.877 36 D CB 0.891 41.818 40.800 0.213 0.000 1.150 36 D HN -0.032 nan 8.370 nan 0.000 0.494 37 P HA -0.158 nan 4.420 nan 0.000 0.214 37 P C 0.697 178.000 177.300 0.004 0.000 1.163 37 P CA 1.134 64.243 63.100 0.016 0.000 0.889 37 P CB 0.198 31.906 31.700 0.014 0.000 0.790 38 D N -1.047 119.362 120.400 0.016 0.000 2.149 38 D HA -0.070 4.571 4.640 0.002 0.000 0.201 38 D C 1.965 178.312 176.300 0.079 0.000 0.972 38 D CA 1.338 55.349 54.000 0.018 0.000 0.835 38 D CB -0.434 40.408 40.800 0.069 0.000 0.966 38 D HN 0.061 nan 8.370 nan 0.000 0.476 39 A N 1.426 124.249 122.820 0.004 0.000 1.972 39 A HA -0.208 4.113 4.320 0.002 0.000 0.219 39 A C 2.076 179.746 177.584 0.143 0.000 1.169 39 A CA 1.330 53.316 52.037 -0.085 0.000 0.635 39 A CB -0.327 18.354 19.000 -0.530 0.000 0.810 39 A HN 0.138 nan 8.150 nan 0.000 0.446 40 K N -0.154 120.293 120.400 0.077 0.000 2.097 40 K HA -0.114 4.207 4.320 0.002 0.000 0.206 40 K C 2.055 178.699 176.600 0.074 0.000 1.049 40 K CA 1.534 57.872 56.287 0.084 0.000 0.933 40 K CB -0.141 32.372 32.500 0.022 0.000 0.717 40 K HN 0.416 nan 8.250 nan 0.000 0.442 41 K N 0.090 120.479 120.400 -0.019 0.000 2.026 41 K HA -0.115 4.206 4.320 0.002 0.000 0.208 41 K C 1.979 178.501 176.600 -0.130 0.000 1.048 41 K CA 1.492 57.702 56.287 -0.128 0.000 0.929 41 K CB -0.188 32.139 32.500 -0.288 0.000 0.713 41 K HN 0.023 nan 8.250 nan 0.000 0.439 42 F N -0.316 119.608 119.950 -0.045 0.000 2.171 42 F HA -0.184 4.344 4.527 0.001 0.000 0.300 42 F C 2.098 177.809 175.800 -0.147 0.000 1.090 42 F CA 1.219 59.154 58.000 -0.108 0.000 1.293 42 F CB -0.517 38.365 39.000 -0.197 0.000 1.013 42 F HN 0.043 nan 8.300 nan 0.000 0.486 43 Y N -0.496 119.844 120.300 0.066 0.000 2.220 43 Y HA -0.087 4.464 4.550 0.002 0.000 0.291 43 Y C 2.452 178.354 175.900 0.003 0.000 1.129 43 Y CA 1.038 59.136 58.100 -0.004 0.000 1.161 43 Y CB -0.887 37.563 38.460 -0.018 0.000 0.997 43 Y HN -0.004 nan 8.280 nan 0.000 0.522 44 A N 0.147 123.063 122.820 0.159 0.000 1.877 44 A HA -0.161 4.160 4.320 0.002 0.000 0.216 44 A C 2.219 179.845 177.584 0.071 0.000 1.186 44 A CA 1.792 53.886 52.037 0.095 0.000 0.620 44 A CB -1.031 17.999 19.000 0.051 0.000 0.822 44 A HN 0.446 nan 8.150 nan 0.000 0.443 45 I N -0.419 120.177 120.570 0.044 0.000 2.142 45 I HA -0.235 3.936 4.170 0.002 0.000 0.240 45 I C 2.561 178.715 176.117 0.061 0.000 1.078 45 I CA 1.882 63.208 61.300 0.044 0.000 1.343 45 I CB -0.795 37.219 38.000 0.023 0.000 1.046 45 I HN 0.254 nan 8.210 nan 0.000 0.405 46 T N -0.279 114.294 114.554 0.032 0.000 2.833 46 T HA -0.138 4.213 4.350 0.002 0.000 0.269 46 T C 1.846 176.564 174.700 0.030 0.000 1.054 46 T CA 1.829 63.911 62.100 -0.030 0.000 1.135 46 T CB -0.317 68.414 68.868 -0.228 0.000 0.869 46 T HN 0.366 nan 8.240 nan 0.000 0.466 47 T N 1.993 116.611 114.554 0.106 0.000 2.942 47 T HA 0.089 4.440 4.350 0.002 0.000 0.265 47 T C 1.809 176.645 174.700 0.226 0.000 1.062 47 T CA 0.362 62.627 62.100 0.275 0.000 1.139 47 T CB -0.299 68.724 68.868 0.258 0.000 0.883 47 T HN 0.117 nan 8.240 nan 0.000 0.468 48 L N 1.452 122.768 121.223 0.154 0.000 2.141 48 L HA 0.017 4.358 4.340 0.002 0.000 0.209 48 L C 2.292 179.253 176.870 0.152 0.000 1.094 48 L CA 1.216 56.134 54.840 0.130 0.000 0.763 48 L CB -0.625 41.489 42.059 0.093 0.000 0.908 48 L HN 0.044 nan 8.230 nan 0.000 0.437 49 V N 0.687 120.699 119.914 0.164 0.000 2.255 49 V HA -0.195 3.926 4.120 0.002 0.000 0.247 49 V C -0.127 176.092 176.094 0.209 0.000 1.051 49 V CA 2.381 64.784 62.300 0.172 0.000 1.018 49 V CB -1.666 30.242 31.823 0.142 0.000 0.641 49 V HN 0.382 nan 8.190 nan 0.000 0.445 50 P HA -0.036 nan 4.420 nan 0.000 0.219 50 P C 1.585 179.028 177.300 0.238 0.000 1.150 50 P CA 1.607 64.852 63.100 0.241 0.000 0.814 50 P CB -0.119 31.733 31.700 0.254 0.000 0.787 51 A N -0.057 122.891 122.820 0.213 0.000 1.877 51 A HA -0.177 4.144 4.320 0.002 0.000 0.216 51 A C 2.105 179.842 177.584 0.255 0.000 1.186 51 A CA 1.472 53.633 52.037 0.206 0.000 0.620 51 A CB -1.503 17.584 19.000 0.144 0.000 0.822 51 A HN 0.019 nan 8.150 nan 0.000 0.443 52 I N -0.052 120.635 120.570 0.196 0.000 2.163 52 I HA -0.217 3.954 4.170 0.002 0.000 0.240 52 I C 2.989 179.218 176.117 0.186 0.000 1.081 52 I CA 1.479 62.878 61.300 0.165 0.000 1.353 52 I CB -1.679 36.414 38.000 0.155 0.000 1.054 52 I HN 0.361 nan 8.210 nan 0.000 0.407 53 A N 0.731 123.686 122.820 0.224 0.000 1.940 53 A HA -0.280 4.041 4.320 0.002 0.000 0.219 53 A C 2.299 180.056 177.584 0.288 0.000 1.176 53 A CA 1.617 53.810 52.037 0.261 0.000 0.631 53 A CB -1.149 18.026 19.000 0.291 0.000 0.814 53 A HN 0.427 nan 8.150 nan 0.000 0.446 54 F N 2.172 122.208 119.950 0.143 0.000 2.095 54 F HA -0.234 4.293 4.527 0.000 0.000 0.298 54 F C 2.664 178.533 175.800 0.114 0.000 1.104 54 F CA 2.642 60.712 58.000 0.116 0.000 1.232 54 F CB -0.897 38.146 39.000 0.071 0.000 0.987 54 F HN 0.333 nan 8.300 nan 0.000 0.475 55 T N -1.519 112.960 114.554 -0.124 0.000 2.788 55 T HA -0.200 4.151 4.350 0.002 0.000 0.268 55 T C 1.922 176.497 174.700 -0.209 0.000 1.044 55 T CA 1.521 63.471 62.100 -0.251 0.000 1.139 55 T CB -0.446 68.410 68.868 -0.019 0.000 0.867 55 T HN 0.247 nan 8.240 nan 0.000 0.454 56 M N -0.113 119.423 119.600 -0.107 0.000 2.200 56 M HA 0.147 4.628 4.480 0.002 0.000 0.265 56 M C 2.127 178.274 176.300 -0.254 0.000 1.066 56 M CA 1.070 56.268 55.300 -0.170 0.000 1.127 56 M CB -1.281 31.222 32.600 -0.162 0.000 1.379 56 M HN 0.292 nan 8.290 nan 0.000 0.420 57 Y N 0.506 120.682 120.300 -0.207 0.000 2.181 57 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 57 Y C 2.373 178.148 175.900 -0.208 0.000 1.146 57 Y CA 1.387 59.373 58.100 -0.190 0.000 1.164 57 Y CB -0.522 37.871 38.460 -0.112 0.000 0.982 57 Y HN 0.122 nan 8.280 nan 0.000 0.515 58 L N -0.230 120.881 121.223 -0.186 0.000 2.056 58 L HA -0.175 4.166 4.340 0.002 0.000 0.207 58 L C 2.550 179.337 176.870 -0.138 0.000 1.078 58 L CA 2.131 56.840 54.840 -0.218 0.000 0.749 58 L CB -1.094 40.697 42.059 -0.446 0.000 0.901 58 L HN 0.265 nan 8.230 nan 0.000 0.433 59 S N -1.018 114.588 115.700 -0.156 0.000 2.382 59 S HA -0.246 4.225 4.470 0.002 0.000 0.228 59 S C 1.962 176.530 174.600 -0.054 0.000 1.027 59 S CA 1.621 59.774 58.200 -0.079 0.000 0.991 59 S CB -0.613 62.538 63.200 -0.081 0.000 0.823 59 S HN 0.540 nan 8.310 nan 0.000 0.469 60 M N 0.303 119.820 119.600 -0.139 0.000 2.156 60 M HA 0.090 4.571 4.480 0.002 0.000 0.264 60 M C 2.306 178.627 176.300 0.036 0.000 1.067 60 M CA 1.137 56.394 55.300 -0.073 0.000 1.131 60 M CB -0.551 31.834 32.600 -0.358 0.000 1.368 60 M HN 0.403 nan 8.290 nan 0.000 0.416 61 L N 1.013 122.235 121.223 -0.002 0.000 2.042 61 L HA -0.147 4.194 4.340 0.002 0.000 0.210 61 L C 1.930 178.846 176.870 0.076 0.000 1.076 61 L CA 1.846 56.729 54.840 0.071 0.000 0.749 61 L CB -0.454 41.653 42.059 0.081 0.000 0.893 61 L HN 0.261 nan 8.230 nan 0.000 0.432 62 L N -0.842 120.409 121.223 0.046 0.000 2.552 62 L HA 0.181 4.522 4.340 0.002 0.000 0.227 62 L C 1.719 178.632 176.870 0.070 0.000 1.146 62 L CA 0.634 55.503 54.840 0.047 0.000 0.858 62 L CB -0.764 41.315 42.059 0.033 0.000 0.969 62 L HN 0.600 nan 8.230 nan 0.000 0.451 63 G N -0.865 107.987 108.800 0.087 0.000 2.195 63 G HA2 -0.403 3.558 3.960 0.002 0.000 0.246 63 G HA3 -0.403 3.558 3.960 0.002 0.000 0.246 63 G C 0.668 175.597 174.900 0.048 0.000 0.984 63 G CA 0.450 45.592 45.100 0.070 0.000 0.633 63 G HN 0.347 nan 8.290 nan 0.000 0.525 64 Y N 1.351 121.637 120.300 -0.024 0.000 2.200 64 Y HA 0.224 4.776 4.550 0.004 0.000 0.290 64 Y C 2.439 178.296 175.900 -0.071 0.000 1.137 64 Y CA 2.430 60.529 58.100 -0.002 0.000 1.163 64 Y CB -0.237 38.225 38.460 0.003 0.000 0.988 64 Y HN 0.245 nan 8.280 nan 0.000 0.518 65 G N 0.301 108.962 108.800 -0.232 0.000 3.279 65 G HA2 0.206 4.167 3.960 0.002 0.000 0.230 65 G HA3 0.206 4.167 3.960 0.002 0.000 0.230 65 G C -0.597 173.802 174.900 -0.836 0.000 1.230 65 G CA -0.072 44.484 45.100 -0.906 0.000 0.891 65 G HN 0.214 nan 8.290 nan 0.000 0.518 66 L N -0.077 120.905 121.223 -0.402 0.000 2.346 66 L HA 0.858 5.199 4.340 0.002 0.000 0.274 66 L C -0.453 176.361 176.870 -0.093 0.000 1.007 66 L CA -0.386 54.221 54.840 -0.388 0.000 0.818 66 L CB 2.614 44.362 42.059 -0.517 0.000 1.284 66 L HN -0.062 nan 8.230 nan 0.000 0.424 67 T N 4.293 118.834 114.554 -0.022 0.000 2.843 67 T HA 0.615 4.966 4.350 0.002 0.000 0.302 67 T C -1.202 173.484 174.700 -0.023 0.000 1.232 67 T CA -0.735 61.395 62.100 0.050 0.000 1.009 67 T CB 1.004 69.981 68.868 0.182 0.000 1.254 67 T HN 0.521 nan 8.240 nan 0.000 0.504 68 M N 3.270 122.852 119.600 -0.030 0.000 2.238 68 M HA 0.533 5.014 4.480 0.002 0.000 0.350 68 M C -0.906 175.383 176.300 -0.018 0.000 1.138 68 M CA -0.786 54.487 55.300 -0.046 0.000 1.040 68 M CB 1.159 33.722 32.600 -0.062 0.000 1.639 68 M HN 0.334 nan 8.290 nan 0.000 0.451 69 V N 5.929 125.838 119.914 -0.008 0.000 2.444 69 V HA 0.455 4.576 4.120 0.002 0.000 0.294 69 V C -2.222 173.859 176.094 -0.022 0.000 1.022 69 V CA -1.457 60.880 62.300 0.061 0.000 0.850 69 V CB 2.102 34.059 31.823 0.223 0.000 0.992 69 V HN 0.624 nan 8.190 nan 0.000 0.426 70 P HA 0.517 nan 4.420 nan 0.000 0.287 70 P C -1.195 176.169 177.300 0.106 0.000 1.281 70 P CA -0.010 63.060 63.100 -0.050 0.000 0.781 70 P CB 0.792 32.485 31.700 -0.012 0.000 0.903 71 F N -1.133 118.827 119.950 0.017 0.000 2.769 71 F HA 0.540 5.067 4.527 0.001 0.000 0.313 71 F C 0.646 176.450 175.800 0.007 0.000 1.146 71 F CA -0.279 57.747 58.000 0.043 0.000 0.934 71 F CB 0.065 39.126 39.000 0.102 0.000 1.283 71 F HN 0.535 nan 8.300 nan 0.000 0.443 72 G N 0.172 109.160 108.800 0.314 0.000 2.228 72 G HA2 0.203 4.164 3.960 0.002 0.000 0.270 72 G HA3 0.203 4.164 3.960 0.002 0.000 0.270 72 G C 1.485 176.349 174.900 -0.061 0.000 0.976 72 G CA 1.237 46.351 45.100 0.025 0.000 0.636 72 G HN 2.976 nan 8.290 nan 0.000 0.542 73 G N -1.275 107.496 108.800 -0.049 0.000 2.151 73 G HA2 0.121 4.082 3.960 0.002 0.000 0.156 73 G HA3 0.121 4.082 3.960 0.002 0.000 0.156 73 G C -0.280 174.554 174.900 -0.110 0.000 1.017 73 G CA 0.850 45.909 45.100 -0.068 0.000 0.686 73 G HN 1.205 nan 8.290 nan 0.000 0.503 74 E N -1.345 118.748 120.200 -0.178 0.000 2.449 74 E HA 0.538 4.889 4.350 0.002 0.000 0.278 74 E C -0.975 175.461 176.600 -0.274 0.000 0.992 74 E CA -1.093 55.181 56.400 -0.210 0.000 0.807 74 E CB 1.131 30.694 29.700 -0.228 0.000 1.350 74 E HN 0.009 nan 8.360 nan 0.000 0.462 75 Q N 1.601 121.272 119.800 -0.215 0.000 2.456 75 Q HA 0.285 4.626 4.340 0.002 0.000 0.234 75 Q C -1.643 174.217 176.000 -0.234 0.000 1.061 75 Q CA -0.214 55.471 55.803 -0.197 0.000 0.896 75 Q CB 0.195 28.861 28.738 -0.120 0.000 1.233 75 Q HN 0.294 nan 8.270 nan 0.000 0.506 76 N N 5.175 123.669 118.700 -0.343 0.000 2.422 76 N HA 0.335 5.076 4.740 0.002 0.000 0.266 76 N C -2.555 172.880 175.510 -0.126 0.000 1.007 76 N CA -1.534 51.341 53.050 -0.292 0.000 0.941 76 N CB 1.038 39.188 38.487 -0.561 0.000 1.115 76 N HN 0.349 nan 8.380 nan 0.000 0.492 77 P HA 0.112 nan 4.420 nan 0.000 0.271 77 P C -0.793 176.458 177.300 -0.083 0.000 1.233 77 P CA 0.165 63.195 63.100 -0.116 0.000 0.764 77 P CB 0.680 32.303 31.700 -0.128 0.000 0.825 78 I N 4.949 125.470 120.570 -0.082 0.000 2.418 78 I HA 0.198 4.369 4.170 0.002 0.000 0.287 78 I C -0.072 176.022 176.117 -0.039 0.000 1.008 78 I CA -1.097 60.220 61.300 0.029 0.000 1.104 78 I CB 1.132 39.221 38.000 0.148 0.000 1.264 78 I HN 0.286 nan 8.210 nan 0.000 0.438 79 Y N 6.115 126.437 120.300 0.036 0.000 2.616 79 Y HA 0.048 4.599 4.550 0.001 0.000 0.350 79 Y C 1.338 177.195 175.900 -0.071 0.000 1.119 79 Y CA -0.220 57.803 58.100 -0.128 0.000 1.467 79 Y CB 0.345 38.680 38.460 -0.208 0.000 1.287 79 Y HN 0.633 nan 8.280 nan 0.000 0.504 80 W N 0.927 122.295 121.300 0.114 0.000 2.584 80 W HA 0.039 4.699 4.660 0.000 0.000 0.264 80 W C 1.132 177.714 176.519 0.105 0.000 1.264 80 W CA 0.822 58.275 57.345 0.179 0.000 1.306 80 W CB -0.745 28.749 29.460 0.057 0.000 1.110 80 W HN 0.540 nan 8.180 nan 0.000 0.606 81 A N 2.123 124.507 122.820 -0.726 0.000 2.024 81 A HA -0.195 4.126 4.320 0.002 0.000 0.220 81 A C 2.176 179.483 177.584 -0.461 0.000 1.164 81 A CA 1.615 53.220 52.037 -0.720 0.000 0.643 81 A CB -0.782 17.721 19.000 -0.827 0.000 0.806 81 A HN 0.351 nan 8.150 nan 0.000 0.451 82 R N -1.621 118.484 120.500 -0.659 0.000 2.091 82 R HA -0.199 4.142 4.340 0.002 0.000 0.238 82 R C 1.898 177.425 176.300 -1.289 0.000 1.136 82 R CA 1.984 57.323 56.100 -1.269 0.000 0.959 82 R CB -0.568 28.602 30.300 -1.883 0.000 0.856 82 R HN 0.712 nan 8.270 nan 0.000 0.437 83 Y N 0.260 120.273 120.300 -0.479 0.000 2.293 83 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 83 Y C 2.505 178.393 175.900 -0.020 0.000 1.137 83 Y CA 0.869 58.901 58.100 -0.114 0.000 1.202 83 Y CB -0.430 38.056 38.460 0.043 0.000 0.990 83 Y HN 0.128 nan 8.280 nan 0.000 0.537 84 A N 0.078 122.984 122.820 0.144 0.000 1.873 84 A HA -0.223 4.098 4.320 0.002 0.000 0.215 84 A C 1.923 179.611 177.584 0.173 0.000 1.186 84 A CA 1.994 54.164 52.037 0.223 0.000 0.616 84 A CB -0.815 18.391 19.000 0.343 0.000 0.823 84 A HN 0.431 nan 8.150 nan 0.000 0.442 85 D N -1.118 119.275 120.400 -0.011 0.000 2.078 85 D HA -0.186 4.455 4.640 0.002 0.000 0.193 85 D C 1.800 178.198 176.300 0.163 0.000 0.990 85 D CA 1.459 55.482 54.000 0.038 0.000 0.827 85 D CB -0.326 40.352 40.800 -0.204 0.000 0.975 85 D HN 0.534 nan 8.370 nan 0.000 0.451 86 W N 0.633 121.872 121.300 -0.102 0.000 2.325 86 W HA -0.126 4.536 4.660 0.002 0.000 0.299 86 W C 2.284 178.696 176.519 -0.178 0.000 1.215 86 W CA 0.276 57.502 57.345 -0.198 0.000 1.244 86 W CB -1.590 27.683 29.460 -0.310 0.000 1.140 86 W HN 0.159 nan 8.180 nan 0.000 0.523 87 L N -0.671 120.559 121.223 0.011 0.000 2.079 87 L HA -0.180 4.160 4.340 0.002 0.000 0.210 87 L C 2.044 178.671 176.870 -0.406 0.000 1.081 87 L CA 2.001 56.683 54.840 -0.263 0.000 0.752 87 L CB -0.863 40.900 42.059 -0.493 0.000 0.896 87 L HN -0.200 nan 8.230 nan 0.000 0.433 88 F N -1.412 118.591 119.950 0.087 0.000 2.437 88 F HA 0.057 4.586 4.527 0.003 0.000 0.288 88 F C 2.532 178.372 175.800 0.067 0.000 1.085 88 F CA 1.042 59.086 58.000 0.073 0.000 1.430 88 F CB -1.252 37.792 39.000 0.073 0.000 1.120 88 F HN 0.129 nan 8.300 nan 0.000 0.556 89 T N -2.707 111.985 114.554 0.230 0.000 2.896 89 T HA -0.128 4.223 4.350 0.002 0.000 0.263 89 T C 2.022 176.760 174.700 0.063 0.000 1.050 89 T CA 1.587 63.777 62.100 0.150 0.000 1.140 89 T CB -1.134 67.829 68.868 0.158 0.000 0.877 89 T HN 0.318 nan 8.240 nan 0.000 0.457 90 T N 0.670 115.218 114.554 -0.009 0.000 2.777 90 T HA 0.026 4.377 4.350 0.002 0.000 0.266 90 T C -0.171 174.610 174.700 0.135 0.000 1.040 90 T CA 0.906 62.981 62.100 -0.042 0.000 1.141 90 T CB -1.602 67.066 68.868 -0.334 0.000 0.868 90 T HN 0.363 nan 8.240 nan 0.000 0.444 91 P HA 0.082 nan 4.420 nan 0.000 0.219 91 P C 1.739 179.101 177.300 0.104 0.000 1.150 91 P CA 0.686 63.849 63.100 0.104 0.000 0.814 91 P CB -0.226 31.519 31.700 0.075 0.000 0.787 92 L N -1.031 120.253 121.223 0.103 0.000 2.093 92 L HA -0.110 4.231 4.340 0.002 0.000 0.208 92 L C 2.803 179.712 176.870 0.065 0.000 1.085 92 L CA 1.100 55.992 54.840 0.088 0.000 0.755 92 L CB -0.876 41.242 42.059 0.099 0.000 0.904 92 L HN -0.104 nan 8.230 nan 0.000 0.435 93 L N -1.037 120.209 121.223 0.038 0.000 2.093 93 L HA -0.224 4.117 4.340 0.002 0.000 0.208 93 L C 2.427 179.317 176.870 0.032 0.000 1.085 93 L CA 0.657 55.451 54.840 -0.077 0.000 0.755 93 L CB -0.324 41.644 42.059 -0.152 0.000 0.904 93 L HN 0.226 nan 8.230 nan 0.000 0.435 94 L N -0.784 120.488 121.223 0.082 0.000 2.141 94 L HA -0.184 4.157 4.340 0.002 0.000 0.209 94 L C 2.253 179.198 176.870 0.125 0.000 1.094 94 L CA 1.407 56.282 54.840 0.059 0.000 0.763 94 L CB -0.792 41.293 42.059 0.044 0.000 0.908 94 L HN 0.171 nan 8.230 nan 0.000 0.437 95 L N -0.804 120.486 121.223 0.113 0.000 2.093 95 L HA -0.166 4.175 4.340 0.002 0.000 0.208 95 L C 2.104 179.046 176.870 0.120 0.000 1.085 95 L CA 1.620 56.520 54.840 0.099 0.000 0.755 95 L CB -0.711 41.382 42.059 0.057 0.000 0.904 95 L HN 0.225 nan 8.230 nan 0.000 0.435 96 D N -0.610 119.897 120.400 0.179 0.000 2.097 96 D HA -0.179 4.462 4.640 0.002 0.000 0.195 96 D C 2.307 178.853 176.300 0.411 0.000 0.989 96 D CA 1.505 55.695 54.000 0.317 0.000 0.827 96 D CB -0.103 40.958 40.800 0.435 0.000 0.966 96 D HN 0.335 nan 8.370 nan 0.000 0.456 97 L N 0.435 121.898 121.223 0.400 0.000 2.046 97 L HA -0.155 4.186 4.340 0.002 0.000 0.208 97 L C 2.554 179.673 176.870 0.416 0.000 1.077 97 L CA 1.186 56.315 54.840 0.482 0.000 0.747 97 L CB -0.427 41.930 42.059 0.497 0.000 0.896 97 L HN -0.024 nan 8.230 nan 0.000 0.432 98 A N -0.135 122.927 122.820 0.402 0.000 1.898 98 A HA -0.162 4.159 4.320 0.002 0.000 0.216 98 A C 2.148 179.721 177.584 -0.019 0.000 1.181 98 A CA 1.363 53.551 52.037 0.252 0.000 0.620 98 A CB -0.560 18.640 19.000 0.333 0.000 0.819 98 A HN 0.252 nan 8.150 nan 0.000 0.442 99 L N -0.973 120.268 121.223 0.030 0.000 2.083 99 L HA -0.131 4.210 4.340 0.002 0.000 0.209 99 L C 2.359 179.285 176.870 0.094 0.000 1.083 99 L CA 1.336 56.141 54.840 -0.059 0.000 0.752 99 L CB -0.798 41.065 42.059 -0.326 0.000 0.899 99 L HN 0.418 nan 8.230 nan 0.000 0.433 100 L N -0.406 120.984 121.223 0.278 0.000 2.042 100 L HA -0.160 4.181 4.340 0.002 0.000 0.210 100 L C 2.166 178.997 176.870 -0.065 0.000 1.076 100 L CA 2.023 57.006 54.840 0.238 0.000 0.749 100 L CB -0.438 41.741 42.059 0.201 0.000 0.893 100 L HN 0.265 nan 8.230 nan 0.000 0.432 101 V N -3.749 115.980 119.914 -0.308 0.000 3.596 101 V HA 0.245 4.366 4.120 0.002 0.000 0.289 101 V C 0.731 176.584 176.094 -0.403 0.000 1.336 101 V CA 0.514 62.510 62.300 -0.507 0.000 1.137 101 V CB -0.888 30.333 31.823 -1.002 0.000 0.966 101 V HN 0.599 nan 8.190 nan 0.000 0.428 102 D N 0.602 120.842 120.400 -0.267 0.000 2.699 102 D HA -0.158 4.483 4.640 0.002 0.000 0.239 102 D C 0.434 176.582 176.300 -0.252 0.000 1.136 102 D CA 0.810 54.689 54.000 -0.201 0.000 0.668 102 D CB -1.082 39.631 40.800 -0.144 0.000 1.060 102 D HN 1.169 nan 8.370 nan 0.000 0.429 103 A N 1.341 123.956 122.820 -0.342 0.000 2.448 103 A HA 0.354 4.675 4.320 0.002 0.000 0.239 103 A C 0.793 178.305 177.584 -0.121 0.000 1.080 103 A CA 0.316 52.163 52.037 -0.317 0.000 0.779 103 A CB 0.327 19.121 19.000 -0.343 0.000 1.026 103 A HN 0.503 nan 8.150 nan 0.000 0.499 104 D N 1.066 121.426 120.400 -0.067 0.000 2.344 104 D HA 0.040 4.681 4.640 0.002 0.000 0.244 104 D C 0.475 176.785 176.300 0.016 0.000 1.134 104 D CA -0.279 53.708 54.000 -0.022 0.000 0.930 104 D CB 0.671 41.466 40.800 -0.009 0.000 1.175 104 D HN 0.651 nan 8.370 nan 0.000 0.437 105 Q N 0.756 120.565 119.800 0.014 0.000 2.181 105 Q HA -0.103 4.238 4.340 0.002 0.000 0.205 105 Q C 2.143 178.171 176.000 0.047 0.000 0.980 105 Q CA 1.596 57.416 55.803 0.028 0.000 0.862 105 Q CB -0.347 28.401 28.738 0.017 0.000 0.905 105 Q HN 0.796 nan 8.270 nan 0.000 0.429 106 G N 0.533 109.362 108.800 0.048 0.000 2.459 106 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 106 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 106 G C 1.392 176.346 174.900 0.090 0.000 1.183 106 G CA 1.413 46.550 45.100 0.061 0.000 0.776 106 G HN 0.285 nan 8.290 nan 0.000 0.552 107 T N 1.202 115.822 114.554 0.111 0.000 2.867 107 T HA 0.026 4.377 4.350 0.002 0.000 0.268 107 T C 2.375 177.168 174.700 0.155 0.000 1.057 107 T CA 0.726 62.921 62.100 0.158 0.000 1.136 107 T CB -0.081 68.934 68.868 0.244 0.000 0.874 107 T HN 0.248 nan 8.240 nan 0.000 0.466 108 I N 0.780 121.435 120.570 0.142 0.000 2.179 108 I HA -0.115 4.055 4.170 0.002 0.000 0.242 108 I C 2.354 178.526 176.117 0.091 0.000 1.088 108 I CA 1.088 62.463 61.300 0.124 0.000 1.357 108 I CB -0.336 37.721 38.000 0.094 0.000 1.051 108 I HN 0.194 nan 8.210 nan 0.000 0.409 109 L N 0.771 122.042 121.223 0.080 0.000 2.083 109 L HA -0.188 4.153 4.340 0.002 0.000 0.209 109 L C 2.689 179.606 176.870 0.078 0.000 1.083 109 L CA 1.623 56.503 54.840 0.066 0.000 0.752 109 L CB -0.283 41.808 42.059 0.053 0.000 0.899 109 L HN 0.205 nan 8.230 nan 0.000 0.433 110 A N -0.046 122.838 122.820 0.107 0.000 1.902 110 A HA -0.170 4.151 4.320 0.002 0.000 0.217 110 A C 2.174 179.874 177.584 0.192 0.000 1.181 110 A CA 1.749 53.880 52.037 0.156 0.000 0.623 110 A CB -0.769 18.372 19.000 0.235 0.000 0.818 110 A HN 0.505 nan 8.150 nan 0.000 0.443 111 L N -0.644 120.661 121.223 0.137 0.000 2.027 111 L HA -0.138 4.203 4.340 0.002 0.000 0.206 111 L C 2.533 179.456 176.870 0.088 0.000 1.074 111 L CA 1.022 55.917 54.840 0.091 0.000 0.745 111 L CB -0.511 41.539 42.059 -0.016 0.000 0.898 111 L HN 0.245 nan 8.230 nan 0.000 0.433 112 V N 0.076 120.035 119.914 0.075 0.000 2.343 112 V HA -0.195 3.926 4.120 0.002 0.000 0.247 112 V C 2.587 178.710 176.094 0.048 0.000 1.051 112 V CA 1.976 64.313 62.300 0.062 0.000 1.036 112 V CB -1.232 30.624 31.823 0.056 0.000 0.654 112 V HN 0.568 nan 8.190 nan 0.000 0.451 113 G N -0.386 108.442 108.800 0.046 0.000 2.404 113 G HA2 -0.174 3.787 3.960 0.002 0.000 0.215 113 G HA3 -0.174 3.787 3.960 0.002 0.000 0.215 113 G C 1.771 176.679 174.900 0.013 0.000 1.174 113 G CA 0.958 46.070 45.100 0.020 0.000 0.780 113 G HN 0.596 nan 8.290 nan 0.000 0.537 114 A N 0.606 123.451 122.820 0.042 0.000 1.933 114 A HA -0.086 4.235 4.320 0.002 0.000 0.218 114 A C 2.101 179.719 177.584 0.056 0.000 1.175 114 A CA 2.064 54.129 52.037 0.047 0.000 0.628 114 A CB -0.461 18.660 19.000 0.201 0.000 0.814 114 A HN 0.367 nan 8.150 nan 0.000 0.444 115 D N -0.355 120.087 120.400 0.070 0.000 2.117 115 D HA -0.082 4.559 4.640 0.002 0.000 0.198 115 D C 2.068 178.369 176.300 0.002 0.000 0.982 115 D CA 1.459 55.492 54.000 0.055 0.000 0.828 115 D CB -0.329 40.519 40.800 0.081 0.000 0.967 115 D HN 0.350 nan 8.370 nan 0.000 0.464 116 G N 1.008 109.804 108.800 -0.006 0.000 2.422 116 G HA2 -0.186 3.775 3.960 0.002 0.000 0.218 116 G HA3 -0.186 3.775 3.960 0.002 0.000 0.218 116 G C 1.974 176.855 174.900 -0.031 0.000 1.146 116 G CA 0.376 45.457 45.100 -0.033 0.000 0.769 116 G HN 0.324 nan 8.290 nan 0.000 0.547 117 I N 0.238 120.796 120.570 -0.021 0.000 2.252 117 I HA -0.161 4.010 4.170 0.002 0.000 0.245 117 I C 2.771 178.875 176.117 -0.021 0.000 1.102 117 I CA 1.223 62.511 61.300 -0.021 0.000 1.385 117 I CB -0.217 37.768 38.000 -0.025 0.000 1.064 117 I HN 0.234 nan 8.210 nan 0.000 0.414 118 M N 0.819 120.404 119.600 -0.025 0.000 2.080 118 M HA -0.249 4.232 4.480 0.002 0.000 0.260 118 M C 2.215 178.490 176.300 -0.041 0.000 1.068 118 M CA 2.069 57.339 55.300 -0.050 0.000 1.109 118 M CB 0.030 32.598 32.600 -0.053 0.000 1.342 118 M HN 0.086 nan 8.290 nan 0.000 0.405 119 I N 0.152 120.712 120.570 -0.016 0.000 2.286 119 I HA -0.096 4.075 4.170 0.002 0.000 0.245 119 I C 2.696 178.854 176.117 0.069 0.000 1.104 119 I CA 1.499 62.844 61.300 0.075 0.000 1.397 119 I CB -2.354 35.687 38.000 0.068 0.000 1.072 119 I HN 0.418 nan 8.210 nan 0.000 0.417 120 G N 1.237 110.029 108.800 -0.015 0.000 2.446 120 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 120 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 120 G C 1.704 176.523 174.900 -0.136 0.000 1.168 120 G CA 1.815 46.869 45.100 -0.075 0.000 0.771 120 G HN 0.476 nan 8.290 nan 0.000 0.551 121 T N -1.213 113.293 114.554 -0.079 0.000 2.915 121 T HA 0.102 4.453 4.350 0.002 0.000 0.269 121 T C 2.415 177.064 174.700 -0.086 0.000 1.071 121 T CA 1.496 63.562 62.100 -0.057 0.000 1.132 121 T CB -0.435 68.533 68.868 0.167 0.000 0.878 121 T HN 0.250 nan 8.240 nan 0.000 0.479 122 G N 1.396 110.159 108.800 -0.062 0.000 2.408 122 G HA2 -0.043 3.918 3.960 0.002 0.000 0.217 122 G HA3 -0.043 3.918 3.960 0.002 0.000 0.217 122 G C 1.423 176.223 174.900 -0.166 0.000 1.150 122 G CA 0.843 45.920 45.100 -0.038 0.000 0.776 122 G HN 0.476 nan 8.290 nan 0.000 0.542 123 L N 0.813 121.804 121.223 -0.385 0.000 2.056 123 L HA 0.075 4.416 4.340 0.002 0.000 0.207 123 L C 2.857 179.447 176.870 -0.467 0.000 1.078 123 L CA 1.294 55.679 54.840 -0.758 0.000 0.749 123 L CB -0.502 41.264 42.059 -0.489 0.000 0.901 123 L HN 0.060 nan 8.230 nan 0.000 0.433 124 V N 0.284 119.922 119.914 -0.461 0.000 2.332 124 V HA -0.233 3.888 4.120 0.002 0.000 0.248 124 V C 2.611 178.398 176.094 -0.512 0.000 1.055 124 V CA 1.858 63.780 62.300 -0.629 0.000 1.038 124 V CB -1.612 29.509 31.823 -1.170 0.000 0.651 124 V HN 0.641 nan 8.190 nan 0.000 0.450 125 G N -0.559 108.065 108.800 -0.293 0.000 2.422 125 G HA2 -0.185 3.776 3.960 0.002 0.000 0.218 125 G HA3 -0.185 3.776 3.960 0.002 0.000 0.218 125 G C 1.735 176.772 174.900 0.228 0.000 1.146 125 G CA 0.935 46.105 45.100 0.116 0.000 0.769 125 G HN 0.616 nan 8.290 nan 0.000 0.547 126 A N 0.262 123.209 122.820 0.212 0.000 2.019 126 A HA 0.192 4.513 4.320 0.002 0.000 0.219 126 A C 2.154 179.768 177.584 0.051 0.000 1.164 126 A CA 0.970 53.119 52.037 0.186 0.000 0.644 126 A CB -0.201 18.848 19.000 0.081 0.000 0.805 126 A HN 0.371 nan 8.150 nan 0.000 0.449 127 L N -0.511 120.688 121.223 -0.039 0.000 2.640 127 L HA 0.107 4.448 4.340 0.002 0.000 0.230 127 L C 0.162 177.033 176.870 0.002 0.000 1.123 127 L CA -0.284 54.544 54.840 -0.020 0.000 0.900 127 L CB -0.107 41.895 42.059 -0.096 0.000 1.146 127 L HN 0.059 nan 8.230 nan 0.000 0.484 128 T N 0.586 115.136 114.554 -0.007 0.000 2.901 128 T HA 0.059 4.410 4.350 0.002 0.000 0.301 128 T C 1.205 175.966 174.700 0.101 0.000 1.012 128 T CA 0.141 62.275 62.100 0.057 0.000 1.135 128 T CB 1.292 70.245 68.868 0.141 0.000 0.936 128 T HN 0.188 nan 8.240 nan 0.000 0.539 129 K N 1.503 121.991 120.400 0.147 0.000 2.361 129 K HA 0.120 4.441 4.320 0.002 0.000 0.196 129 K C 0.208 176.916 176.600 0.181 0.000 1.039 129 K CA 0.309 56.711 56.287 0.192 0.000 1.001 129 K CB 0.492 33.076 32.500 0.139 0.000 0.795 129 K HN 0.314 nan 8.250 nan 0.000 0.495 130 V N 2.466 122.448 119.914 0.113 0.000 2.334 130 V HA -0.009 4.112 4.120 0.002 0.000 0.267 130 V C 0.700 176.807 176.094 0.022 0.000 1.040 130 V CA -0.449 61.840 62.300 -0.017 0.000 0.866 130 V CB 0.378 31.973 31.823 -0.379 0.000 1.019 130 V HN 0.194 nan 8.190 nan 0.000 0.468 131 Y N 5.240 125.524 120.300 -0.026 0.000 1.997 131 Y HA -0.396 4.155 4.550 0.001 0.000 0.265 131 Y C 2.737 178.681 175.900 0.074 0.000 1.193 131 Y CA 2.714 60.805 58.100 -0.014 0.000 1.106 131 Y CB -0.320 38.216 38.460 0.126 0.000 0.940 131 Y HN 0.723 nan 8.280 nan 0.000 0.494 132 S N -0.931 114.827 115.700 0.096 0.000 2.400 132 S HA -0.251 4.220 4.470 0.002 0.000 0.232 132 S C 1.904 176.658 174.600 0.256 0.000 1.025 132 S CA 1.474 59.766 58.200 0.154 0.000 0.993 132 S CB -1.200 62.084 63.200 0.139 0.000 0.808 132 S HN 0.520 nan 8.310 nan 0.000 0.478 133 Y N 2.410 122.749 120.300 0.065 0.000 2.352 133 Y HA 0.124 4.675 4.550 0.001 0.000 0.292 133 Y C 2.613 178.563 175.900 0.083 0.000 1.136 133 Y CA 0.280 58.415 58.100 0.058 0.000 1.227 133 Y CB -0.854 37.685 38.460 0.131 0.000 0.991 133 Y HN 0.318 nan 8.280 nan 0.000 0.545 134 R N -0.899 119.674 120.500 0.122 0.000 2.105 134 R HA -0.192 4.149 4.340 0.002 0.000 0.239 134 R C 1.898 178.194 176.300 -0.007 0.000 1.135 134 R CA 1.833 57.933 56.100 0.001 0.000 0.967 134 R CB -0.678 29.340 30.300 -0.470 0.000 0.861 134 R HN 0.244 nan 8.270 nan 0.000 0.442 135 F N -0.257 119.786 119.950 0.154 0.000 2.456 135 F HA -0.064 4.464 4.527 0.002 0.000 0.298 135 F C 2.202 178.107 175.800 0.176 0.000 1.104 135 F CA 0.446 58.543 58.000 0.162 0.000 1.435 135 F CB -0.313 38.673 39.000 -0.023 0.000 1.078 135 F HN -0.220 nan 8.300 nan 0.000 0.546 136 V N -1.379 118.632 119.914 0.162 0.000 2.358 136 V HA -0.276 3.845 4.120 0.002 0.000 0.246 136 V C 1.977 177.974 176.094 -0.162 0.000 1.047 136 V CA 1.533 63.786 62.300 -0.079 0.000 1.035 136 V CB -0.837 30.782 31.823 -0.340 0.000 0.658 136 V HN 0.399 nan 8.190 nan 0.000 0.452 137 W N -1.174 120.158 121.300 0.054 0.000 2.388 137 W HA -0.147 4.514 4.660 0.002 0.000 0.294 137 W C 2.440 178.917 176.519 -0.070 0.000 1.212 137 W CA 0.901 58.231 57.345 -0.024 0.000 1.271 137 W CB -0.487 28.952 29.460 -0.035 0.000 1.126 137 W HN 0.343 nan 8.180 nan 0.000 0.535 138 W N 1.221 122.489 121.300 -0.053 0.000 2.358 138 W HA -0.229 4.432 4.660 0.001 0.000 0.303 138 W C 2.373 178.837 176.519 -0.092 0.000 1.208 138 W CA 2.999 60.197 57.345 -0.245 0.000 1.274 138 W CB -0.638 28.700 29.460 -0.204 0.000 1.138 138 W HN -0.139 nan 8.180 nan 0.000 0.515 139 A N 0.427 123.361 122.820 0.189 0.000 1.877 139 A HA -0.191 4.130 4.320 0.002 0.000 0.216 139 A C 2.001 179.487 177.584 -0.164 0.000 1.186 139 A CA 2.072 54.107 52.037 -0.003 0.000 0.620 139 A CB -1.066 18.030 19.000 0.160 0.000 0.822 139 A HN 0.392 nan 8.150 nan 0.000 0.443 140 I N -0.664 119.842 120.570 -0.106 0.000 2.226 140 I HA -0.232 3.939 4.170 0.002 0.000 0.245 140 I C 2.845 178.892 176.117 -0.118 0.000 1.100 140 I CA 1.577 62.819 61.300 -0.097 0.000 1.374 140 I CB -0.236 37.733 38.000 -0.051 0.000 1.057 140 I HN 0.412 nan 8.210 nan 0.000 0.413 141 S N -0.058 115.550 115.700 -0.154 0.000 2.382 141 S HA -0.187 4.284 4.470 0.002 0.000 0.228 141 S C 2.065 176.494 174.600 -0.284 0.000 1.027 141 S CA 2.178 60.259 58.200 -0.198 0.000 0.991 141 S CB -0.317 62.730 63.200 -0.254 0.000 0.823 141 S HN 0.424 nan 8.310 nan 0.000 0.469 142 T N 1.795 116.066 114.554 -0.471 0.000 2.821 142 T HA 0.077 4.428 4.350 0.002 0.000 0.267 142 T C 2.029 176.590 174.700 -0.232 0.000 1.046 142 T CA 1.175 62.986 62.100 -0.480 0.000 1.139 142 T CB -0.563 67.776 68.868 -0.882 0.000 0.871 142 T HN 0.522 nan 8.240 nan 0.000 0.454 143 A N 1.400 124.113 122.820 -0.178 0.000 1.898 143 A HA 0.196 4.517 4.320 0.002 0.000 0.216 143 A C 2.630 180.203 177.584 -0.020 0.000 1.181 143 A CA 1.698 53.685 52.037 -0.082 0.000 0.620 143 A CB -1.022 17.931 19.000 -0.078 0.000 0.819 143 A HN 0.492 nan 8.150 nan 0.000 0.442 144 A N -0.643 122.155 122.820 -0.037 0.000 1.933 144 A HA -0.136 4.185 4.320 0.002 0.000 0.218 144 A C 2.266 179.903 177.584 0.089 0.000 1.175 144 A CA 1.844 53.894 52.037 0.021 0.000 0.628 144 A CB -0.527 18.462 19.000 -0.017 0.000 0.814 144 A HN 0.608 nan 8.150 nan 0.000 0.444 145 M N -0.508 119.107 119.600 0.024 0.000 2.117 145 M HA -0.094 4.387 4.480 0.002 0.000 0.262 145 M C 1.874 178.232 176.300 0.097 0.000 1.065 145 M CA 1.597 56.938 55.300 0.069 0.000 1.114 145 M CB -0.277 32.331 32.600 0.013 0.000 1.361 145 M HN 0.423 nan 8.290 nan 0.000 0.408 146 L N -0.902 120.366 121.223 0.074 0.000 2.083 146 L HA -0.236 4.105 4.340 0.002 0.000 0.209 146 L C 2.528 179.491 176.870 0.155 0.000 1.083 146 L CA 1.345 56.246 54.840 0.100 0.000 0.752 146 L CB -1.012 41.082 42.059 0.059 0.000 0.899 146 L HN 0.372 nan 8.230 nan 0.000 0.433 147 Y N 0.911 121.243 120.300 0.054 0.000 2.128 147 Y HA -0.267 4.284 4.550 0.001 0.000 0.284 147 Y C 2.395 178.375 175.900 0.133 0.000 1.154 147 Y CA 1.537 59.694 58.100 0.095 0.000 1.149 147 Y CB -0.190 38.294 38.460 0.040 0.000 0.976 147 Y HN -0.000 nan 8.280 nan 0.000 0.505 148 I N -0.199 120.411 120.570 0.065 0.000 2.163 148 I HA -0.356 3.815 4.170 0.002 0.000 0.243 148 I C 2.324 178.333 176.117 -0.179 0.000 1.085 148 I CA 1.494 62.740 61.300 -0.090 0.000 1.347 148 I CB -0.489 37.518 38.000 0.012 0.000 1.044 148 I HN 0.276 nan 8.210 nan 0.000 0.408 149 L N -0.570 120.624 121.223 -0.048 0.000 2.131 149 L HA -0.250 4.091 4.340 0.002 0.000 0.210 149 L C 2.707 179.669 176.870 0.153 0.000 1.092 149 L CA 1.348 56.189 54.840 0.000 0.000 0.759 149 L CB -0.844 41.298 42.059 0.139 0.000 0.903 149 L HN 0.297 nan 8.230 nan 0.000 0.435 150 Y N 0.692 121.022 120.300 0.049 0.000 2.145 150 Y HA -0.212 4.339 4.550 0.002 0.000 0.286 150 Y C 2.391 178.359 175.900 0.113 0.000 1.145 150 Y CA 1.578 59.777 58.100 0.166 0.000 1.148 150 Y CB -0.496 37.947 38.460 -0.029 0.000 0.981 150 Y HN -0.170 nan 8.280 nan 0.000 0.507 151 V N 0.194 119.875 119.914 -0.387 0.000 2.407 151 V HA -0.296 3.825 4.120 0.002 0.000 0.248 151 V C 2.359 178.201 176.094 -0.419 0.000 1.055 151 V CA 1.754 63.753 62.300 -0.502 0.000 1.049 151 V CB -0.848 30.654 31.823 -0.534 0.000 0.662 151 V HN 0.363 nan 8.190 nan 0.000 0.455 152 L N -1.521 119.431 121.223 -0.451 0.000 2.265 152 L HA -0.057 4.284 4.340 0.002 0.000 0.215 152 L C 1.913 178.583 176.870 -0.334 0.000 1.117 152 L CA 1.928 56.490 54.840 -0.462 0.000 0.782 152 L CB -0.660 41.034 42.059 -0.609 0.000 0.914 152 L HN 0.253 nan 8.230 nan 0.000 0.441 153 F N -3.070 116.776 119.950 -0.175 0.000 2.500 153 F HA 0.121 4.649 4.527 0.002 0.000 0.285 153 F C 1.622 177.105 175.800 -0.528 0.000 1.088 153 F CA 0.354 58.160 58.000 -0.325 0.000 1.432 153 F CB -0.127 38.616 39.000 -0.429 0.000 1.131 153 F HN -0.123 nan 8.300 nan 0.000 0.582 154 F N -1.379 118.486 119.950 -0.142 0.000 2.678 154 F HA 0.379 4.907 4.527 0.001 0.000 0.305 154 F C 1.863 177.520 175.800 -0.239 0.000 1.090 154 F CA 0.280 58.135 58.000 -0.242 0.000 1.272 154 F CB 0.235 38.951 39.000 -0.474 0.000 1.060 154 F HN -0.048 nan 8.300 nan 0.000 0.576 155 G N -2.015 106.754 108.800 -0.051 0.000 2.989 155 G HA2 0.084 4.045 3.960 0.002 0.000 0.221 155 G HA3 0.084 4.045 3.960 0.002 0.000 0.221 155 G C 0.761 175.821 174.900 0.267 0.000 1.050 155 G CA 0.238 45.369 45.100 0.050 0.000 0.913 155 G HN 0.147 nan 8.290 nan 0.000 0.587 156 F N 0.637 120.522 119.950 -0.109 0.000 2.463 156 F HA 0.230 4.758 4.527 0.001 0.000 0.271 156 F C 2.596 178.337 175.800 -0.098 0.000 0.888 156 F CA 0.993 58.912 58.000 -0.135 0.000 1.149 156 F CB -0.365 38.610 39.000 -0.043 0.000 1.071 156 F HN -0.041 nan 8.300 nan 0.000 0.802 157 T N 0.290 115.021 114.554 0.295 0.000 2.714 157 T HA -0.212 4.139 4.350 0.002 0.000 0.268 157 T C 1.982 176.730 174.700 0.080 0.000 1.036 157 T CA 2.045 64.305 62.100 0.266 0.000 1.148 157 T CB -0.592 68.373 68.868 0.161 0.000 0.856 157 T HN 0.314 nan 8.240 nan 0.000 0.462 158 S N 0.136 115.849 115.700 0.022 0.000 2.561 158 S HA 0.122 4.593 4.470 0.002 0.000 0.225 158 S C 1.685 176.255 174.600 -0.050 0.000 0.977 158 S CA 0.510 58.705 58.200 -0.009 0.000 0.926 158 S CB -0.021 63.181 63.200 0.004 0.000 0.769 158 S HN 0.491 nan 8.310 nan 0.000 0.533 159 K N 0.731 121.063 120.400 -0.113 0.000 2.350 159 K HA 0.401 4.722 4.320 0.002 0.000 0.196 159 K C 2.201 178.672 176.600 -0.216 0.000 1.084 159 K CA 0.606 56.787 56.287 -0.177 0.000 0.967 159 K CB -0.310 32.034 32.500 -0.260 0.000 0.950 159 K HN 0.305 nan 8.250 nan 0.000 0.512 160 A N 1.721 124.374 122.820 -0.279 0.000 1.986 160 A HA -0.224 4.097 4.320 0.002 0.000 0.220 160 A C 1.704 179.223 177.584 -0.108 0.000 1.171 160 A CA 1.792 53.673 52.037 -0.260 0.000 0.640 160 A CB -0.435 18.435 19.000 -0.216 0.000 0.811 160 A HN 0.457 nan 8.150 nan 0.000 0.451 161 E N 0.330 120.493 120.200 -0.062 0.000 2.028 161 E HA -0.121 4.230 4.350 0.002 0.000 0.191 161 E C 1.922 178.494 176.600 -0.046 0.000 0.988 161 E CA 1.370 57.750 56.400 -0.033 0.000 0.799 161 E CB -0.243 29.448 29.700 -0.016 0.000 0.755 161 E HN 0.734 nan 8.360 nan 0.000 0.447 162 S N -0.280 115.384 115.700 -0.060 0.000 2.805 162 S HA 0.085 4.556 4.470 0.002 0.000 0.230 162 S C 0.612 175.173 174.600 -0.065 0.000 0.968 162 S CA 0.414 58.581 58.200 -0.056 0.000 0.976 162 S CB -0.795 62.370 63.200 -0.059 0.000 0.787 162 S HN 0.216 nan 8.310 nan 0.000 0.533 163 M N 0.770 120.328 119.600 -0.070 0.000 2.708 163 M HA 0.665 5.146 4.480 0.002 0.000 0.280 163 M C 0.106 176.378 176.300 -0.047 0.000 1.095 163 M CA -1.094 54.164 55.300 -0.070 0.000 0.822 163 M CB -0.083 32.455 32.600 -0.104 0.000 1.698 163 M HN 0.202 nan 8.290 nan 0.000 0.475 164 R N 0.812 121.288 120.500 -0.041 0.000 2.590 164 R HA 0.274 4.615 4.340 0.002 0.000 0.274 164 R C -1.745 174.541 176.300 -0.023 0.000 1.061 164 R CA -1.261 54.824 56.100 -0.026 0.000 1.081 164 R CB 0.285 30.575 30.300 -0.017 0.000 0.984 164 R HN 0.587 nan 8.270 nan 0.000 0.448 165 P HA -0.268 nan 4.420 nan 0.000 0.214 165 P C 0.938 178.232 177.300 -0.010 0.000 1.163 165 P CA 1.468 64.561 63.100 -0.012 0.000 0.889 165 P CB 0.077 31.770 31.700 -0.011 0.000 0.790 166 E N -0.431 119.762 120.200 -0.012 0.000 2.153 166 E HA -0.119 4.232 4.350 0.002 0.000 0.194 166 E C 1.724 178.312 176.600 -0.019 0.000 0.988 166 E CA 1.279 57.670 56.400 -0.015 0.000 0.811 166 E CB -1.072 28.620 29.700 -0.013 0.000 0.746 166 E HN 0.061 nan 8.360 nan 0.000 0.466 167 V N 1.792 121.694 119.914 -0.020 0.000 2.358 167 V HA -0.206 3.915 4.120 0.002 0.000 0.246 167 V C 2.650 178.755 176.094 0.018 0.000 1.047 167 V CA 1.704 63.989 62.300 -0.024 0.000 1.035 167 V CB -0.634 31.162 31.823 -0.044 0.000 0.658 167 V HN 0.471 nan 8.190 nan 0.000 0.452 168 A N 0.985 123.815 122.820 0.016 0.000 1.858 168 A HA -0.226 4.095 4.320 0.002 0.000 0.216 168 A C 2.590 180.223 177.584 0.081 0.000 1.190 168 A CA 2.505 54.579 52.037 0.061 0.000 0.617 168 A CB -0.947 18.068 19.000 0.025 0.000 0.827 168 A HN 0.668 nan 8.150 nan 0.000 0.443 169 S N -1.041 114.675 115.700 0.026 0.000 2.382 169 S HA -0.142 4.329 4.470 0.002 0.000 0.228 169 S C 1.843 176.428 174.600 -0.024 0.000 1.027 169 S CA 1.978 60.178 58.200 -0.001 0.000 0.991 169 S CB -1.144 62.047 63.200 -0.015 0.000 0.823 169 S HN 0.490 nan 8.310 nan 0.000 0.469 170 T N 1.680 116.221 114.554 -0.021 0.000 2.777 170 T HA 0.050 4.401 4.350 0.002 0.000 0.266 170 T C 1.296 175.960 174.700 -0.059 0.000 1.040 170 T CA 1.299 63.360 62.100 -0.065 0.000 1.141 170 T CB -0.586 68.230 68.868 -0.087 0.000 0.868 170 T HN 0.468 nan 8.240 nan 0.000 0.444 171 F N 2.318 122.195 119.950 -0.122 0.000 2.134 171 F HA -0.030 4.498 4.527 0.001 0.000 0.299 171 F C 2.268 178.003 175.800 -0.109 0.000 1.097 171 F CA 1.335 59.270 58.000 -0.108 0.000 1.264 171 F CB -0.284 38.669 39.000 -0.079 0.000 1.001 171 F HN -0.042 nan 8.300 nan 0.000 0.479 172 K N -0.090 120.188 120.400 -0.204 0.000 2.063 172 K HA -0.187 4.134 4.320 0.002 0.000 0.208 172 K C 2.240 178.673 176.600 -0.278 0.000 1.048 172 K CA 1.664 57.788 56.287 -0.271 0.000 0.928 172 K CB -0.651 31.801 32.500 -0.079 0.000 0.713 172 K HN 0.300 nan 8.250 nan 0.000 0.442 173 V N 1.210 121.000 119.914 -0.207 0.000 2.358 173 V HA -0.177 3.944 4.120 0.002 0.000 0.246 173 V C 1.994 177.943 176.094 -0.242 0.000 1.047 173 V CA 1.460 63.652 62.300 -0.181 0.000 1.035 173 V CB -0.150 31.589 31.823 -0.139 0.000 0.658 173 V HN 0.339 nan 8.190 nan 0.000 0.452 174 L N -0.097 120.928 121.223 -0.330 0.000 2.093 174 L HA -0.102 4.239 4.340 0.002 0.000 0.208 174 L C 2.786 179.450 176.870 -0.343 0.000 1.085 174 L CA 1.921 56.522 54.840 -0.397 0.000 0.755 174 L CB -0.709 41.043 42.059 -0.512 0.000 0.904 174 L HN 0.330 nan 8.230 nan 0.000 0.435 175 R N 0.919 121.084 120.500 -0.558 0.000 2.073 175 R HA -0.180 4.161 4.340 0.002 0.000 0.234 175 R C 1.898 177.946 176.300 -0.419 0.000 1.134 175 R CA 2.075 57.768 56.100 -0.679 0.000 0.952 175 R CB -0.297 29.353 30.300 -1.083 0.000 0.850 175 R HN 0.490 nan 8.270 nan 0.000 0.433 176 N N -0.376 118.161 118.700 -0.271 0.000 2.120 176 N HA -0.149 4.592 4.740 0.002 0.000 0.188 176 N C 1.839 177.318 175.510 -0.052 0.000 1.024 176 N CA 1.309 54.303 53.050 -0.092 0.000 0.852 176 N CB 0.008 38.460 38.487 -0.057 0.000 1.003 176 N HN 0.017 nan 8.380 nan 0.000 0.424 177 V N 1.117 120.992 119.914 -0.064 0.000 2.343 177 V HA -0.237 3.884 4.120 0.002 0.000 0.247 177 V C 2.219 178.359 176.094 0.076 0.000 1.051 177 V CA 1.790 64.105 62.300 0.025 0.000 1.036 177 V CB -0.774 31.069 31.823 0.033 0.000 0.654 177 V HN 0.405 nan 8.190 nan 0.000 0.451 178 T N -0.065 114.481 114.554 -0.014 0.000 2.674 178 T HA -0.172 4.179 4.350 0.002 0.000 0.265 178 T C 1.963 176.557 174.700 -0.177 0.000 1.039 178 T CA 1.728 63.725 62.100 -0.173 0.000 1.150 178 T CB -0.295 68.281 68.868 -0.488 0.000 0.864 178 T HN 0.271 nan 8.240 nan 0.000 0.427 179 V N 1.300 121.122 119.914 -0.153 0.000 2.282 179 V HA -0.176 3.945 4.120 0.002 0.000 0.249 179 V C 2.660 178.827 176.094 0.120 0.000 1.057 179 V CA 1.496 63.795 62.300 -0.001 0.000 1.032 179 V CB -0.794 31.105 31.823 0.126 0.000 0.645 179 V HN 0.312 nan 8.190 nan 0.000 0.447 180 V N -0.405 119.579 119.914 0.116 0.000 2.270 180 V HA -0.234 3.887 4.120 0.002 0.000 0.245 180 V C 2.257 178.467 176.094 0.194 0.000 1.043 180 V CA 2.046 64.427 62.300 0.136 0.000 1.014 180 V CB -0.488 31.395 31.823 0.099 0.000 0.645 180 V HN 0.428 nan 8.190 nan 0.000 0.447 181 L N -1.921 119.456 121.223 0.257 0.000 2.027 181 L HA -0.150 4.191 4.340 0.002 0.000 0.206 181 L C 2.497 179.679 176.870 0.520 0.000 1.074 181 L CA 1.690 56.741 54.840 0.351 0.000 0.745 181 L CB -0.635 41.669 42.059 0.409 0.000 0.898 181 L HN 0.380 nan 8.230 nan 0.000 0.433 182 W N 0.382 121.794 121.300 0.186 0.000 2.363 182 W HA -0.143 4.518 4.660 0.002 0.000 0.296 182 W C 2.877 179.504 176.519 0.181 0.000 1.212 182 W CA 1.067 58.494 57.345 0.137 0.000 1.260 182 W CB -1.049 28.386 29.460 -0.041 0.000 1.131 182 W HN 0.014 nan 8.180 nan 0.000 0.530 183 S N -0.153 115.765 115.700 0.364 0.000 2.442 183 S HA -0.093 4.377 4.470 0.002 0.000 0.236 183 S C 1.972 176.712 174.600 0.232 0.000 1.007 183 S CA 1.169 59.518 58.200 0.247 0.000 0.965 183 S CB -0.536 62.777 63.200 0.189 0.000 0.773 183 S HN 0.250 nan 8.310 nan 0.000 0.504 184 A N 0.067 123.028 122.820 0.234 0.000 2.016 184 A HA 0.035 4.356 4.320 0.002 0.000 0.217 184 A C 1.699 179.363 177.584 0.134 0.000 1.162 184 A CA 0.771 52.888 52.037 0.134 0.000 0.662 184 A CB -0.684 18.338 19.000 0.036 0.000 0.812 184 A HN 0.492 nan 8.150 nan 0.000 0.450 185 Y N 0.845 121.221 120.300 0.126 0.000 2.097 185 Y HA -0.156 4.394 4.550 0.001 0.000 0.282 185 Y C 0.010 176.106 175.900 0.325 0.000 1.152 185 Y CA 2.295 60.520 58.100 0.208 0.000 1.136 185 Y CB -1.347 37.067 38.460 -0.077 0.000 0.975 185 Y HN 0.336 nan 8.280 nan 0.000 0.498 186 P HA -0.124 nan 4.420 nan 0.000 0.218 186 P C 1.674 179.402 177.300 0.713 0.000 1.149 186 P CA 1.621 65.029 63.100 0.513 0.000 0.817 186 P CB -0.019 31.795 31.700 0.190 0.000 0.785 187 V N 0.268 120.450 119.914 0.446 0.000 2.358 187 V HA -0.170 3.951 4.120 0.002 0.000 0.246 187 V C 2.856 179.100 176.094 0.250 0.000 1.047 187 V CA 1.575 64.072 62.300 0.328 0.000 1.035 187 V CB -1.177 30.762 31.823 0.193 0.000 0.658 187 V HN -0.060 nan 8.190 nan 0.000 0.452 188 V N -1.251 118.761 119.914 0.163 0.000 2.343 188 V HA -0.290 3.831 4.120 0.002 0.000 0.247 188 V C 2.014 178.208 176.094 0.168 0.000 1.051 188 V CA 2.334 64.613 62.300 -0.035 0.000 1.036 188 V CB -0.734 30.790 31.823 -0.500 0.000 0.654 188 V HN 0.758 nan 8.190 nan 0.000 0.451 189 W N 0.036 121.512 121.300 0.293 0.000 2.358 189 W HA -0.210 4.451 4.660 0.001 0.000 0.303 189 W C 2.221 178.903 176.519 0.273 0.000 1.208 189 W CA 1.649 59.266 57.345 0.453 0.000 1.274 189 W CB -0.177 29.673 29.460 0.650 0.000 1.138 189 W HN 0.181 nan 8.180 nan 0.000 0.515 190 L N 1.290 122.891 121.223 0.631 0.000 2.046 190 L HA -0.154 4.187 4.340 0.002 0.000 0.208 190 L C 2.281 179.246 176.870 0.158 0.000 1.077 190 L CA 2.285 57.293 54.840 0.280 0.000 0.747 190 L CB -0.951 41.100 42.059 -0.012 0.000 0.896 190 L HN 0.303 nan 8.230 nan 0.000 0.432 191 I N -3.826 116.818 120.570 0.123 0.000 3.419 191 I HA 0.302 4.473 4.170 0.002 0.000 0.286 191 I C 1.259 177.406 176.117 0.050 0.000 1.268 191 I CA 0.310 61.651 61.300 0.067 0.000 1.414 191 I CB -0.861 37.161 38.000 0.037 0.000 1.074 191 I HN 0.129 nan 8.210 nan 0.000 0.457 192 G N 0.634 109.457 108.800 0.039 0.000 2.531 192 G HA2 0.211 4.172 3.960 0.002 0.000 0.281 192 G HA3 0.211 4.172 3.960 0.002 0.000 0.281 192 G C 0.562 175.470 174.900 0.014 0.000 1.382 192 G CA 0.022 45.132 45.100 0.017 0.000 1.045 192 G HN 0.152 nan 8.290 nan 0.000 0.533 193 S N -0.808 114.913 115.700 0.036 0.000 2.440 193 S HA -0.104 4.367 4.470 0.002 0.000 0.238 193 S C 2.076 176.700 174.600 0.039 0.000 1.010 193 S CA 1.626 59.868 58.200 0.069 0.000 0.972 193 S CB -0.134 63.123 63.200 0.096 0.000 0.774 193 S HN 0.617 nan 8.310 nan 0.000 0.501 194 E N 0.310 120.384 120.200 -0.210 0.000 2.216 194 E HA 0.105 4.456 4.350 0.002 0.000 0.192 194 E C 1.614 177.669 176.600 -0.908 0.000 0.988 194 E CA 0.802 56.831 56.400 -0.618 0.000 0.834 194 E CB -0.101 28.823 29.700 -1.293 0.000 0.772 194 E HN 0.476 nan 8.360 nan 0.000 0.479 195 G N -0.605 107.847 108.800 -0.581 0.000 3.157 195 G HA2 0.319 4.280 3.960 0.002 0.000 0.206 195 G HA3 0.319 4.280 3.960 0.002 0.000 0.206 195 G C 1.070 176.106 174.900 0.227 0.000 1.903 195 G CA 0.196 45.122 45.100 -0.289 0.000 0.771 195 G HN 0.203 nan 8.290 nan 0.000 0.750 196 A N -0.626 122.399 122.820 0.341 0.000 2.119 196 A HA 0.397 4.718 4.320 0.002 0.000 0.217 196 A C 1.996 179.729 177.584 0.249 0.000 1.153 196 A CA 1.638 53.892 52.037 0.362 0.000 0.692 196 A CB -0.863 18.247 19.000 0.183 0.000 0.799 196 A HN 2.167 nan 8.150 nan 0.000 0.458 197 G N -1.154 107.750 108.800 0.173 0.000 2.249 197 G HA2 -0.261 3.700 3.960 0.002 0.000 0.273 197 G HA3 -0.261 3.700 3.960 0.002 0.000 0.273 197 G C 0.484 175.432 174.900 0.080 0.000 1.036 197 G CA 0.571 45.744 45.100 0.122 0.000 0.824 197 G HN 0.362 nan 8.290 nan 0.000 0.504 198 I N -0.555 120.056 120.570 0.068 0.000 2.716 198 I HA 0.143 4.314 4.170 0.002 0.000 0.259 198 I C 1.352 177.486 176.117 0.028 0.000 1.172 198 I CA 0.699 62.025 61.300 0.043 0.000 1.478 198 I CB 0.406 38.427 38.000 0.035 0.000 1.104 198 I HN 0.127 nan 8.210 nan 0.000 0.439 199 V N 3.330 123.260 119.914 0.026 0.000 2.459 199 V HA 0.375 4.496 4.120 0.002 0.000 0.295 199 V C -2.188 173.921 176.094 0.026 0.000 1.029 199 V CA -1.698 60.609 62.300 0.013 0.000 0.874 199 V CB 1.380 33.196 31.823 -0.012 0.000 0.985 199 V HN 0.032 nan 8.190 nan 0.000 0.438 200 P HA 0.099 nan 4.420 nan 0.000 0.272 200 P C 0.831 178.171 177.300 0.066 0.000 1.223 200 P CA -0.344 62.786 63.100 0.049 0.000 0.784 200 P CB 1.292 33.023 31.700 0.051 0.000 0.923 201 L N 2.894 124.173 121.223 0.092 0.000 2.089 201 L HA -0.264 4.077 4.340 0.002 0.000 0.213 201 L C 2.155 179.119 176.870 0.157 0.000 1.079 201 L CA 2.260 57.183 54.840 0.138 0.000 0.758 201 L CB -1.547 40.611 42.059 0.165 0.000 0.891 201 L HN 0.411 nan 8.230 nan 0.000 0.433 202 N N -0.488 118.305 118.700 0.156 0.000 2.043 202 N HA -0.217 4.524 4.740 0.002 0.000 0.193 202 N C 1.698 177.311 175.510 0.172 0.000 1.037 202 N CA 2.168 55.346 53.050 0.215 0.000 0.851 202 N CB -0.163 38.441 38.487 0.195 0.000 1.027 202 N HN 0.368 nan 8.380 nan 0.000 0.422 203 I N 0.971 121.580 120.570 0.064 0.000 2.353 203 I HA -0.115 4.056 4.170 0.002 0.000 0.248 203 I C 2.258 178.308 176.117 -0.113 0.000 1.119 203 I CA 0.933 62.199 61.300 -0.056 0.000 1.417 203 I CB -1.414 36.558 38.000 -0.047 0.000 1.078 203 I HN 0.451 nan 8.210 nan 0.000 0.421 204 E N 1.072 121.243 120.200 -0.048 0.000 2.058 204 E HA -0.222 4.129 4.350 0.002 0.000 0.194 204 E C 2.013 178.583 176.600 -0.050 0.000 0.997 204 E CA 2.260 58.605 56.400 -0.093 0.000 0.801 204 E CB 0.133 29.847 29.700 0.022 0.000 0.746 204 E HN 0.392 nan 8.360 nan 0.000 0.450 205 T N 1.853 116.456 114.554 0.082 0.000 2.746 205 T HA -0.186 4.165 4.350 0.002 0.000 0.267 205 T C 1.819 176.543 174.700 0.041 0.000 1.039 205 T CA 1.247 63.434 62.100 0.145 0.000 1.142 205 T CB -0.339 68.637 68.868 0.180 0.000 0.866 205 T HN 0.153 nan 8.240 nan 0.000 0.444 206 L N 1.110 122.187 121.223 -0.244 0.000 2.012 206 L HA -0.010 4.331 4.340 0.002 0.000 0.210 206 L C 2.154 178.809 176.870 -0.358 0.000 1.073 206 L CA 1.618 56.060 54.840 -0.662 0.000 0.748 206 L CB -0.853 40.481 42.059 -1.207 0.000 0.891 206 L HN 0.250 nan 8.230 nan 0.000 0.431 207 L N -1.689 119.354 121.223 -0.299 0.000 1.989 207 L HA -0.234 4.107 4.340 0.002 0.000 0.211 207 L C 2.497 179.259 176.870 -0.181 0.000 1.071 207 L CA 1.390 56.061 54.840 -0.282 0.000 0.749 207 L CB -0.761 41.074 42.059 -0.374 0.000 0.890 207 L HN 0.202 nan 8.230 nan 0.000 0.431 208 F N -0.867 119.054 119.950 -0.048 0.000 2.171 208 F HA -0.234 4.294 4.527 0.002 0.000 0.300 208 F C 2.554 178.434 175.800 0.134 0.000 1.090 208 F CA 1.130 59.155 58.000 0.041 0.000 1.293 208 F CB -0.548 38.571 39.000 0.199 0.000 1.013 208 F HN 0.070 nan 8.300 nan 0.000 0.486 209 M N -0.289 119.488 119.600 0.296 0.000 2.117 209 M HA -0.158 4.323 4.480 0.002 0.000 0.262 209 M C 2.123 178.474 176.300 0.085 0.000 1.065 209 M CA 1.541 56.975 55.300 0.223 0.000 1.114 209 M CB -0.503 32.200 32.600 0.171 0.000 1.361 209 M HN 0.021 nan 8.290 nan 0.000 0.408 210 V N 1.075 120.992 119.914 0.006 0.000 2.343 210 V HA -0.293 3.828 4.120 0.002 0.000 0.247 210 V C 2.549 178.664 176.094 0.035 0.000 1.051 210 V CA 1.491 63.780 62.300 -0.018 0.000 1.036 210 V CB -0.736 31.036 31.823 -0.085 0.000 0.654 210 V HN 0.480 nan 8.190 nan 0.000 0.451 211 L N -0.339 120.902 121.223 0.031 0.000 2.017 211 L HA -0.186 4.155 4.340 0.002 0.000 0.208 211 L C 2.436 179.448 176.870 0.236 0.000 1.073 211 L CA 1.678 56.552 54.840 0.057 0.000 0.745 211 L CB -0.763 41.149 42.059 -0.245 0.000 0.894 211 L HN 0.343 nan 8.230 nan 0.000 0.432 212 D N -0.343 120.244 120.400 0.312 0.000 2.117 212 D HA -0.141 4.500 4.640 0.002 0.000 0.197 212 D C 2.298 178.730 176.300 0.220 0.000 0.987 212 D CA 1.179 55.400 54.000 0.368 0.000 0.829 212 D CB -0.031 41.047 40.800 0.464 0.000 0.961 212 D HN 0.132 nan 8.370 nan 0.000 0.460 213 V N 0.808 120.798 119.914 0.128 0.000 2.358 213 V HA -0.165 3.956 4.120 0.002 0.000 0.246 213 V C 2.465 178.643 176.094 0.139 0.000 1.047 213 V CA 1.430 63.783 62.300 0.088 0.000 1.035 213 V CB -0.423 31.414 31.823 0.022 0.000 0.658 213 V HN 0.109 nan 8.190 nan 0.000 0.452 214 S N 0.364 116.152 115.700 0.147 0.000 2.402 214 S HA -0.065 4.406 4.470 0.002 0.000 0.229 214 S C 2.079 176.827 174.600 0.247 0.000 1.021 214 S CA 1.292 59.594 58.200 0.171 0.000 0.974 214 S CB -0.284 63.002 63.200 0.143 0.000 0.800 214 S HN 0.642 nan 8.310 nan 0.000 0.484 215 A N 1.158 124.136 122.820 0.263 0.000 2.030 215 A HA 0.124 4.445 4.320 0.002 0.000 0.215 215 A C 1.965 179.681 177.584 0.221 0.000 1.164 215 A CA 0.651 52.864 52.037 0.293 0.000 0.697 215 A CB -0.024 19.145 19.000 0.281 0.000 0.827 215 A HN 0.375 nan 8.150 nan 0.000 0.457 216 K N -0.674 119.859 120.400 0.223 0.000 2.102 216 K HA 0.106 4.426 4.320 0.002 0.000 0.208 216 K C 1.824 178.630 176.600 0.343 0.000 1.027 216 K CA 1.139 57.559 56.287 0.221 0.000 0.958 216 K CB -0.278 32.346 32.500 0.207 0.000 0.819 216 K HN 0.180 nan 8.250 nan 0.000 0.453 217 V N 1.083 121.189 119.914 0.320 0.000 2.346 217 V HA -0.089 4.032 4.120 0.002 0.000 0.244 217 V C 2.361 178.682 176.094 0.378 0.000 1.037 217 V CA 2.111 64.633 62.300 0.370 0.000 1.029 217 V CB -0.929 30.985 31.823 0.151 0.000 0.663 217 V HN 0.536 nan 8.190 nan 0.000 0.454 218 G N -0.374 108.587 108.800 0.270 0.000 2.446 218 G HA2 -0.335 3.626 3.960 0.002 0.000 0.217 218 G HA3 -0.335 3.626 3.960 0.002 0.000 0.217 218 G C 1.585 176.641 174.900 0.259 0.000 1.168 218 G CA 1.174 46.408 45.100 0.223 0.000 0.771 218 G HN 0.445 nan 8.290 nan 0.000 0.551 219 F N 2.457 122.491 119.950 0.141 0.000 2.095 219 F HA -0.009 4.519 4.527 0.002 0.000 0.298 219 F C 2.586 178.423 175.800 0.062 0.000 1.104 219 F CA 1.764 59.823 58.000 0.098 0.000 1.232 219 F CB -0.567 38.507 39.000 0.123 0.000 0.987 219 F HN 0.114 nan 8.300 nan 0.000 0.475 220 G N 0.543 109.619 108.800 0.460 0.000 2.422 220 G HA2 -0.209 3.752 3.960 0.002 0.000 0.218 220 G HA3 -0.209 3.752 3.960 0.002 0.000 0.218 220 G C 1.814 176.722 174.900 0.013 0.000 1.146 220 G CA 1.015 46.178 45.100 0.106 0.000 0.769 220 G HN 0.443 nan 8.290 nan 0.000 0.547 221 L N 0.064 121.464 121.223 0.295 0.000 2.017 221 L HA -0.062 4.279 4.340 0.002 0.000 0.208 221 L C 2.886 179.804 176.870 0.079 0.000 1.073 221 L CA 0.885 55.890 54.840 0.274 0.000 0.745 221 L CB -0.374 41.838 42.059 0.255 0.000 0.894 221 L HN 0.209 nan 8.230 nan 0.000 0.432 222 I N -0.614 119.954 120.570 -0.004 0.000 2.127 222 I HA -0.330 3.840 4.170 0.002 0.000 0.241 222 I C 2.528 178.546 176.117 -0.164 0.000 1.075 222 I CA 1.203 62.447 61.300 -0.094 0.000 1.334 222 I CB -0.307 37.594 38.000 -0.166 0.000 1.040 222 I HN 0.224 nan 8.210 nan 0.000 0.405 223 L N 0.938 122.007 121.223 -0.257 0.000 1.994 223 L HA -0.170 4.171 4.340 0.002 0.000 0.208 223 L C 2.180 178.871 176.870 -0.297 0.000 1.071 223 L CA 1.902 56.555 54.840 -0.312 0.000 0.745 223 L CB -0.481 41.383 42.059 -0.323 0.000 0.892 223 L HN 0.139 nan 8.230 nan 0.000 0.431 224 L N -0.858 120.188 121.223 -0.296 0.000 2.622 224 L HA -0.053 4.288 4.340 0.002 0.000 0.233 224 L C 2.041 178.856 176.870 -0.092 0.000 1.156 224 L CA 0.469 55.099 54.840 -0.349 0.000 0.866 224 L CB -0.409 41.348 42.059 -0.503 0.000 0.980 224 L HN 0.266 nan 8.230 nan 0.000 0.448 225 R N -0.694 119.788 120.500 -0.030 0.000 2.397 225 R HA 0.087 4.428 4.340 0.002 0.000 0.241 225 R C 0.820 177.138 176.300 0.031 0.000 0.914 225 R CA -0.062 56.069 56.100 0.052 0.000 1.071 225 R CB 0.604 30.946 30.300 0.069 0.000 1.116 225 R HN 0.256 nan 8.270 nan 0.000 0.524 226 S N -0.859 114.828 115.700 -0.022 0.000 2.654 226 S HA 0.394 4.865 4.470 0.002 0.000 0.283 226 S C 1.017 175.650 174.600 0.056 0.000 1.180 226 S CA -0.586 57.601 58.200 -0.020 0.000 1.021 226 S CB 1.948 65.092 63.200 -0.093 0.000 1.018 226 S HN 0.251 nan 8.310 nan 0.000 0.532 227 R N 0.343 120.881 120.500 0.064 0.000 2.313 227 R HA 0.521 4.862 4.340 0.002 0.000 0.199 227 R C 2.144 178.530 176.300 0.142 0.000 0.958 227 R CA 1.046 57.239 56.100 0.156 0.000 1.047 227 R CB -1.714 28.611 30.300 0.041 0.000 0.955 227 R HN 1.078 nan 8.270 nan 0.000 0.481 228 A N 1.567 124.384 122.820 -0.005 0.000 2.070 228 A HA 0.009 4.330 4.320 0.002 0.000 0.220 228 A C 2.169 179.645 177.584 -0.181 0.000 1.159 228 A CA 1.317 53.305 52.037 -0.081 0.000 0.656 228 A CB -0.547 18.371 19.000 -0.138 0.000 0.800 228 A HN 0.820 nan 8.150 nan 0.000 0.453 229 I N -4.864 115.531 120.570 -0.292 0.000 3.291 229 I HA 0.212 4.383 4.170 0.002 0.000 0.279 229 I C -0.082 175.860 176.117 -0.291 0.000 1.294 229 I CA -0.056 60.909 61.300 -0.559 0.000 1.428 229 I CB -0.170 37.370 38.000 -0.766 0.000 1.070 229 I HN 0.041 nan 8.210 nan 0.000 0.478 230 F N 1.598 121.540 119.950 -0.012 0.000 2.425 230 F HA 0.584 5.112 4.527 0.002 0.000 0.331 230 F C 1.456 177.279 175.800 0.038 0.000 1.085 230 F CA -0.907 57.119 58.000 0.042 0.000 1.028 230 F CB 1.315 40.332 39.000 0.027 0.000 1.177 230 F HN -0.166 nan 8.300 nan 0.000 0.487 231 G N 1.455 110.390 108.800 0.225 0.000 3.263 231 G HA2 0.401 4.362 3.960 0.002 0.000 0.246 231 G HA3 0.401 4.362 3.960 0.002 0.000 0.246 231 G C 0.353 175.319 174.900 0.110 0.000 0.982 231 G CA 0.638 45.819 45.100 0.134 0.000 1.897 231 G HN 1.105 nan 8.290 nan 0.000 0.624 232 E N 0.000 120.266 120.200 0.110 0.000 2.725 232 E HA 0.000 4.351 4.350 0.002 0.000 0.291 232 E CA 0.000 56.438 56.400 0.063 0.000 0.976 232 E CB 0.000 29.722 29.700 0.037 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440