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 1iw6_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 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 0.000 174.723 174.700 0.039 0.000 1.109 5 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 5 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 6 G N 0.705 109.525 108.800 0.034 0.000 2.660 6 G HA2 0.589 4.550 3.960 0.001 0.000 0.305 6 G HA3 0.589 4.550 3.960 0.001 0.000 0.305 6 G C -0.160 174.826 174.900 0.143 0.000 1.329 6 G CA -0.151 45.023 45.100 0.125 0.000 1.000 6 G HN 0.749 nan 8.290 nan 0.000 0.514 7 R N 2.455 123.063 120.500 0.180 0.000 3.464 7 R HA 0.145 4.486 4.340 0.001 0.000 0.053 7 R C -1.192 175.284 176.300 0.294 0.000 0.786 7 R CA 0.578 56.786 56.100 0.181 0.000 2.479 7 R CB -0.130 30.228 30.300 0.096 0.000 1.406 7 R HN 0.391 nan 8.270 nan 0.000 0.473 8 P HA -0.066 nan 4.420 nan 0.000 0.226 8 P C 0.065 177.430 177.300 0.109 0.000 1.153 8 P CA 1.084 64.319 63.100 0.226 0.000 0.777 8 P CB 0.185 31.968 31.700 0.138 0.000 0.794 9 E N 0.192 120.474 120.200 0.137 0.000 2.479 9 E HA -0.077 4.274 4.350 0.001 0.000 0.193 9 E C 1.800 178.363 176.600 -0.063 0.000 1.049 9 E CA -0.153 56.281 56.400 0.057 0.000 0.870 9 E CB -1.224 28.598 29.700 0.203 0.000 0.944 9 E HN 0.477 nan 8.360 nan 0.000 0.492 10 W N 1.237 122.515 121.300 -0.038 0.000 2.331 10 W HA -0.184 4.477 4.660 0.001 0.000 0.291 10 W C 1.550 178.005 176.519 -0.107 0.000 1.214 10 W CA 0.533 57.852 57.345 -0.045 0.000 1.228 10 W CB -1.018 28.419 29.460 -0.038 0.000 1.135 10 W HN 0.080 nan 8.180 nan 0.000 0.537 11 I N 0.125 119.713 120.570 -1.637 0.000 2.315 11 I HA -0.214 3.956 4.170 0.001 0.000 0.248 11 I C 2.256 177.864 176.117 -0.847 0.000 1.117 11 I CA 1.913 62.169 61.300 -1.739 0.000 1.404 11 I CB -0.403 36.414 38.000 -1.971 0.000 1.071 11 I HN -0.076 nan 8.210 nan 0.000 0.419 12 W N 0.410 121.520 121.300 -0.316 0.000 2.436 12 W HA -0.040 4.620 4.660 0.000 0.000 0.284 12 W C 2.278 178.777 176.519 -0.033 0.000 1.225 12 W CA 0.043 57.304 57.345 -0.141 0.000 1.271 12 W CB -0.206 29.206 29.460 -0.080 0.000 1.114 12 W HN 0.061 nan 8.180 nan 0.000 0.559 13 L N 0.092 121.405 121.223 0.151 0.000 2.109 13 L HA -0.108 4.233 4.340 0.001 0.000 0.207 13 L C 2.676 179.654 176.870 0.180 0.000 1.086 13 L CA 1.156 56.121 54.840 0.209 0.000 0.760 13 L CB -1.145 40.958 42.059 0.074 0.000 0.910 13 L HN -0.015 nan 8.230 nan 0.000 0.437 14 A N -0.051 122.816 122.820 0.078 0.000 1.930 14 A HA -0.177 4.144 4.320 0.001 0.000 0.217 14 A C 2.191 179.805 177.584 0.050 0.000 1.175 14 A CA 1.305 53.396 52.037 0.091 0.000 0.627 14 A CB -0.518 18.557 19.000 0.125 0.000 0.815 14 A HN 0.297 nan 8.150 nan 0.000 0.443 15 L N 0.011 121.238 121.223 0.007 0.000 2.072 15 L HA 0.054 4.395 4.340 0.001 0.000 0.205 15 L C 2.395 179.254 176.870 -0.018 0.000 1.079 15 L CA 2.123 56.974 54.840 0.019 0.000 0.752 15 L CB -1.033 41.072 42.059 0.076 0.000 0.906 15 L HN 0.298 nan 8.230 nan 0.000 0.436 16 G N -1.842 106.916 108.800 -0.072 0.000 2.421 16 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 16 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 16 G C 1.435 176.112 174.900 -0.371 0.000 1.171 16 G CA 1.191 46.032 45.100 -0.431 0.000 0.775 16 G HN 0.412 nan 8.290 nan 0.000 0.543 17 T N 1.782 116.284 114.554 -0.086 0.000 2.684 17 T HA -0.073 4.277 4.350 0.001 0.000 0.267 17 T C 2.812 177.642 174.700 0.217 0.000 1.036 17 T CA 1.773 63.939 62.100 0.110 0.000 1.148 17 T CB -0.460 68.481 68.868 0.122 0.000 0.863 17 T HN 0.387 nan 8.240 nan 0.000 0.436 18 A N 1.193 124.084 122.820 0.119 0.000 1.877 18 A HA -0.006 4.315 4.320 0.001 0.000 0.216 18 A C 2.347 179.951 177.584 0.032 0.000 1.186 18 A CA 1.313 53.405 52.037 0.093 0.000 0.620 18 A CB -0.902 18.131 19.000 0.056 0.000 0.822 18 A HN 0.479 nan 8.150 nan 0.000 0.443 19 L N -1.103 120.112 121.223 -0.013 0.000 2.046 19 L HA -0.205 4.136 4.340 0.001 0.000 0.208 19 L C 2.839 179.684 176.870 -0.041 0.000 1.077 19 L CA 1.068 55.882 54.840 -0.043 0.000 0.747 19 L CB -0.512 41.510 42.059 -0.062 0.000 0.896 19 L HN 0.336 nan 8.230 nan 0.000 0.432 20 M N -0.332 119.259 119.600 -0.016 0.000 2.132 20 M HA -0.084 4.397 4.480 0.001 0.000 0.263 20 M C 2.432 178.747 176.300 0.024 0.000 1.065 20 M CA 1.825 57.153 55.300 0.046 0.000 1.122 20 M CB -1.826 30.851 32.600 0.128 0.000 1.365 20 M HN 0.300 nan 8.290 nan 0.000 0.411 21 G N 0.477 109.293 108.800 0.027 0.000 2.459 21 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 21 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 21 G C 1.686 176.460 174.900 -0.210 0.000 1.183 21 G CA 0.673 45.596 45.100 -0.295 0.000 0.776 21 G HN 0.410 nan 8.290 nan 0.000 0.552 22 L N 0.814 121.965 121.223 -0.120 0.000 2.093 22 L HA 0.036 4.377 4.340 0.001 0.000 0.208 22 L C 3.170 179.962 176.870 -0.130 0.000 1.085 22 L CA 0.859 55.636 54.840 -0.105 0.000 0.755 22 L CB -0.596 41.414 42.059 -0.081 0.000 0.904 22 L HN 0.337 nan 8.230 nan 0.000 0.435 23 G N -0.715 107.986 108.800 -0.166 0.000 2.422 23 G HA2 -0.225 3.735 3.960 0.001 0.000 0.218 23 G HA3 -0.225 3.735 3.960 0.001 0.000 0.218 23 G C 1.575 176.238 174.900 -0.395 0.000 1.146 23 G CA 1.273 46.178 45.100 -0.325 0.000 0.769 23 G HN 0.287 nan 8.290 nan 0.000 0.547 24 T N 1.482 115.942 114.554 -0.156 0.000 2.701 24 T HA -0.026 4.325 4.350 0.001 0.000 0.263 24 T C 2.438 177.115 174.700 -0.038 0.000 1.040 24 T CA 0.914 62.992 62.100 -0.038 0.000 1.147 24 T CB -0.262 68.582 68.868 -0.038 0.000 0.865 24 T HN 0.146 nan 8.240 nan 0.000 0.426 25 L N -0.163 121.014 121.223 -0.076 0.000 2.042 25 L HA -0.155 4.185 4.340 0.001 0.000 0.210 25 L C 2.448 179.326 176.870 0.013 0.000 1.076 25 L CA 1.728 56.546 54.840 -0.036 0.000 0.749 25 L CB -0.653 41.375 42.059 -0.050 0.000 0.893 25 L HN 0.281 nan 8.230 nan 0.000 0.432 26 Y N 0.325 120.545 120.300 -0.133 0.000 2.114 26 Y HA -0.282 4.269 4.550 0.001 0.000 0.284 26 Y C 2.347 178.293 175.900 0.076 0.000 1.143 26 Y CA 1.367 59.413 58.100 -0.090 0.000 1.135 26 Y CB -0.475 37.861 38.460 -0.207 0.000 0.980 26 Y HN -0.033 nan 8.280 nan 0.000 0.499 27 F N -0.025 119.850 119.950 -0.125 0.000 2.134 27 F HA -0.208 4.320 4.527 0.001 0.000 0.299 27 F C 2.452 178.217 175.800 -0.058 0.000 1.097 27 F CA 0.998 58.932 58.000 -0.111 0.000 1.264 27 F CB -1.391 37.658 39.000 0.082 0.000 1.001 27 F HN 0.118 nan 8.300 nan 0.000 0.479 28 L N -0.415 120.893 121.223 0.140 0.000 2.012 28 L HA -0.181 4.160 4.340 0.001 0.000 0.210 28 L C 1.295 178.146 176.870 -0.032 0.000 1.073 28 L CA 0.905 55.775 54.840 0.050 0.000 0.748 28 L CB -0.527 41.551 42.059 0.031 0.000 0.891 28 L HN -0.141 nan 8.230 nan 0.000 0.431 29 V N 0.204 120.091 119.914 -0.045 0.000 3.111 29 V HA -0.039 4.082 4.120 0.001 0.000 0.381 29 V C 1.018 177.046 176.094 -0.109 0.000 1.387 29 V CA 0.662 62.928 62.300 -0.057 0.000 1.550 29 V CB -0.515 31.303 31.823 -0.008 0.000 1.305 29 V HN 0.413 nan 8.190 nan 0.000 0.494 30 K N 0.157 120.463 120.400 -0.157 0.000 2.614 30 K HA 0.143 4.464 4.320 0.001 0.000 0.183 30 K C 1.625 178.010 176.600 -0.359 0.000 1.792 30 K CA 0.700 56.882 56.287 -0.176 0.000 1.211 30 K CB 0.486 32.864 32.500 -0.203 0.000 1.735 30 K HN 0.411 nan 8.250 nan 0.000 0.587 31 G N 1.198 109.653 108.800 -0.575 0.000 3.189 31 G HA2 0.083 4.043 3.960 0.001 0.000 0.225 31 G HA3 0.083 4.043 3.960 0.001 0.000 0.225 31 G C 1.046 175.666 174.900 -0.466 0.000 1.159 31 G CA -0.247 44.197 45.100 -1.094 0.000 0.763 31 G HN 0.057 nan 8.290 nan 0.000 0.549 32 M N 0.748 120.192 119.600 -0.260 0.000 2.065 32 M HA -0.029 4.452 4.480 0.001 0.000 0.259 32 M C 2.126 178.362 176.300 -0.107 0.000 1.069 32 M CA 1.615 56.831 55.300 -0.140 0.000 1.110 32 M CB -0.091 32.456 32.600 -0.087 0.000 1.328 32 M HN 0.251 nan 8.290 nan 0.000 0.405 33 G N 0.585 109.327 108.800 -0.097 0.000 3.882 33 G HA2 0.409 4.369 3.960 0.001 0.000 0.283 33 G HA3 0.409 4.369 3.960 0.001 0.000 0.283 33 G C -0.525 174.358 174.900 -0.029 0.000 1.283 33 G CA -0.283 44.788 45.100 -0.049 0.000 1.402 33 G HN 0.134 nan 8.290 nan 0.000 0.618 34 V N 1.502 121.384 119.914 -0.053 0.000 2.350 34 V HA 0.205 4.326 4.120 0.001 0.000 0.276 34 V C 1.157 177.285 176.094 0.056 0.000 1.028 34 V CA 0.082 62.396 62.300 0.023 0.000 0.860 34 V CB 1.186 32.985 31.823 -0.040 0.000 0.990 34 V HN 0.473 nan 8.190 nan 0.000 0.453 35 S N 1.993 117.749 115.700 0.094 0.000 2.470 35 S HA 0.016 4.487 4.470 0.001 0.000 0.222 35 S C 0.682 175.347 174.600 0.109 0.000 1.024 35 S CA -0.033 58.214 58.200 0.078 0.000 0.931 35 S CB -0.126 63.108 63.200 0.056 0.000 0.791 35 S HN 0.734 nan 8.310 nan 0.000 0.513 36 D N 4.541 125.051 120.400 0.184 0.000 2.412 36 D HA 0.161 4.801 4.640 0.001 0.000 0.257 36 D C -1.058 175.333 176.300 0.151 0.000 1.217 36 D CA -1.778 52.345 54.000 0.205 0.000 0.897 36 D CB 1.063 42.094 40.800 0.385 0.000 1.132 36 D HN 0.082 nan 8.370 nan 0.000 0.493 37 P HA -0.158 nan 4.420 nan 0.000 0.219 37 P C 0.386 177.717 177.300 0.051 0.000 1.146 37 P CA 1.045 64.183 63.100 0.063 0.000 0.808 37 P CB 0.402 32.127 31.700 0.041 0.000 0.779 38 D N 0.301 120.748 120.400 0.078 0.000 2.091 38 D HA -0.058 4.583 4.640 0.001 0.000 0.199 38 D C 2.322 178.698 176.300 0.127 0.000 0.980 38 D CA 1.595 55.633 54.000 0.063 0.000 0.831 38 D CB -0.857 40.020 40.800 0.129 0.000 0.987 38 D HN 0.045 nan 8.370 nan 0.000 0.460 39 A N 0.858 123.766 122.820 0.146 0.000 1.908 39 A HA -0.251 4.069 4.320 0.001 0.000 0.218 39 A C 1.989 179.712 177.584 0.231 0.000 1.181 39 A CA 1.745 53.836 52.037 0.091 0.000 0.627 39 A CB -0.596 18.302 19.000 -0.169 0.000 0.818 39 A HN 0.140 nan 8.150 nan 0.000 0.445 40 K N 0.066 120.575 120.400 0.181 0.000 2.044 40 K HA -0.248 4.073 4.320 0.001 0.000 0.210 40 K C 2.002 178.670 176.600 0.114 0.000 1.049 40 K CA 2.000 58.382 56.287 0.158 0.000 0.927 40 K CB -0.233 32.319 32.500 0.085 0.000 0.713 40 K HN 0.485 nan 8.250 nan 0.000 0.443 41 K N -0.252 120.154 120.400 0.009 0.000 2.009 41 K HA -0.160 4.161 4.320 0.001 0.000 0.210 41 K C 2.089 178.630 176.600 -0.098 0.000 1.049 41 K CA 2.062 58.286 56.287 -0.104 0.000 0.929 41 K CB -0.338 31.997 32.500 -0.275 0.000 0.714 41 K HN 0.080 nan 8.250 nan 0.000 0.440 42 F N -0.001 119.916 119.950 -0.056 0.000 2.095 42 F HA -0.219 4.309 4.527 0.001 0.000 0.298 42 F C 2.223 177.915 175.800 -0.179 0.000 1.104 42 F CA 1.385 59.300 58.000 -0.141 0.000 1.232 42 F CB -0.776 38.067 39.000 -0.261 0.000 0.987 42 F HN 0.053 nan 8.300 nan 0.000 0.475 43 Y N -0.470 119.878 120.300 0.080 0.000 2.181 43 Y HA -0.204 4.347 4.550 0.001 0.000 0.288 43 Y C 2.511 178.420 175.900 0.016 0.000 1.146 43 Y CA 1.133 59.234 58.100 0.001 0.000 1.164 43 Y CB -0.832 37.623 38.460 -0.010 0.000 0.982 43 Y HN 0.025 nan 8.280 nan 0.000 0.515 44 A N 0.231 123.154 122.820 0.170 0.000 1.877 44 A HA -0.189 4.132 4.320 0.001 0.000 0.216 44 A C 2.188 179.823 177.584 0.085 0.000 1.186 44 A CA 1.897 53.999 52.037 0.108 0.000 0.620 44 A CB -1.074 17.965 19.000 0.065 0.000 0.822 44 A HN 0.465 nan 8.150 nan 0.000 0.443 45 I N -0.405 120.200 120.570 0.059 0.000 2.099 45 I HA -0.246 3.925 4.170 0.001 0.000 0.239 45 I C 2.592 178.757 176.117 0.080 0.000 1.066 45 I CA 1.921 63.258 61.300 0.061 0.000 1.324 45 I CB -0.691 37.336 38.000 0.045 0.000 1.037 45 I HN 0.263 nan 8.210 nan 0.000 0.401 46 T N -0.370 114.220 114.554 0.059 0.000 2.833 46 T HA -0.148 4.203 4.350 0.001 0.000 0.269 46 T C 1.836 176.582 174.700 0.076 0.000 1.054 46 T CA 1.848 63.956 62.100 0.014 0.000 1.135 46 T CB -0.346 68.421 68.868 -0.169 0.000 0.869 46 T HN 0.379 nan 8.240 nan 0.000 0.466 47 T N 2.011 116.645 114.554 0.134 0.000 2.896 47 T HA 0.172 4.523 4.350 0.001 0.000 0.263 47 T C 1.927 176.762 174.700 0.226 0.000 1.050 47 T CA 0.537 62.802 62.100 0.274 0.000 1.140 47 T CB -0.291 68.727 68.868 0.250 0.000 0.877 47 T HN 0.247 nan 8.240 nan 0.000 0.457 48 L N 0.880 122.198 121.223 0.158 0.000 2.201 48 L HA -0.061 4.280 4.340 0.001 0.000 0.212 48 L C 2.498 179.461 176.870 0.154 0.000 1.105 48 L CA 0.509 55.430 54.840 0.134 0.000 0.775 48 L CB -0.499 41.619 42.059 0.098 0.000 0.913 48 L HN 0.152 nan 8.230 nan 0.000 0.440 49 V N 0.769 120.782 119.914 0.165 0.000 2.237 49 V HA -0.170 3.951 4.120 0.001 0.000 0.245 49 V C -0.179 176.037 176.094 0.203 0.000 1.046 49 V CA 2.230 64.630 62.300 0.167 0.000 1.007 49 V CB -1.611 30.290 31.823 0.130 0.000 0.638 49 V HN 0.384 nan 8.190 nan 0.000 0.445 50 P HA -0.088 nan 4.420 nan 0.000 0.221 50 P C 1.560 178.995 177.300 0.224 0.000 1.150 50 P CA 1.906 65.144 63.100 0.230 0.000 0.800 50 P CB -0.008 31.834 31.700 0.237 0.000 0.787 51 A N 0.424 123.366 122.820 0.203 0.000 1.908 51 A HA -0.159 4.162 4.320 0.001 0.000 0.218 51 A C 2.355 180.086 177.584 0.245 0.000 1.181 51 A CA 1.479 53.635 52.037 0.198 0.000 0.627 51 A CB -1.564 17.522 19.000 0.143 0.000 0.818 51 A HN 0.122 nan 8.150 nan 0.000 0.445 52 I N -0.369 120.319 120.570 0.196 0.000 2.202 52 I HA -0.244 3.926 4.170 0.001 0.000 0.242 52 I C 2.980 179.217 176.117 0.200 0.000 1.091 52 I CA 0.956 62.361 61.300 0.174 0.000 1.368 52 I CB -0.373 37.724 38.000 0.161 0.000 1.058 52 I HN 0.349 nan 8.210 nan 0.000 0.410 53 A N 0.846 123.809 122.820 0.237 0.000 1.948 53 A HA -0.291 4.030 4.320 0.001 0.000 0.220 53 A C 2.239 180.018 177.584 0.324 0.000 1.177 53 A CA 1.721 53.931 52.037 0.287 0.000 0.636 53 A CB -1.047 18.131 19.000 0.297 0.000 0.815 53 A HN 0.487 nan 8.150 nan 0.000 0.449 54 F N 2.008 122.045 119.950 0.146 0.000 2.069 54 F HA -0.225 4.302 4.527 0.001 0.000 0.298 54 F C 2.759 178.630 175.800 0.119 0.000 1.113 54 F CA 2.669 60.739 58.000 0.117 0.000 1.214 54 F CB -0.935 38.107 39.000 0.070 0.000 0.978 54 F HN 0.344 nan 8.300 nan 0.000 0.474 55 T N -1.401 113.117 114.554 -0.061 0.000 2.788 55 T HA -0.218 4.133 4.350 0.001 0.000 0.268 55 T C 1.924 176.519 174.700 -0.174 0.000 1.044 55 T CA 1.620 63.600 62.100 -0.199 0.000 1.139 55 T CB -0.433 68.436 68.868 0.001 0.000 0.867 55 T HN 0.249 nan 8.240 nan 0.000 0.454 56 M N -0.317 119.231 119.600 -0.086 0.000 2.236 56 M HA 0.167 4.647 4.480 0.001 0.000 0.266 56 M C 2.123 178.279 176.300 -0.241 0.000 1.070 56 M CA 1.027 56.229 55.300 -0.164 0.000 1.137 56 M CB -1.235 31.263 32.600 -0.171 0.000 1.378 56 M HN 0.303 nan 8.290 nan 0.000 0.426 57 Y N 0.557 120.739 120.300 -0.196 0.000 2.181 57 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 57 Y C 2.364 178.139 175.900 -0.208 0.000 1.146 57 Y CA 1.309 59.300 58.100 -0.182 0.000 1.164 57 Y CB -0.413 37.987 38.460 -0.101 0.000 0.982 57 Y HN 0.112 nan 8.280 nan 0.000 0.515 58 L N -0.199 120.917 121.223 -0.179 0.000 2.083 58 L HA -0.192 4.149 4.340 0.001 0.000 0.209 58 L C 2.514 179.306 176.870 -0.130 0.000 1.083 58 L CA 2.163 56.870 54.840 -0.222 0.000 0.752 58 L CB -0.995 40.788 42.059 -0.461 0.000 0.899 58 L HN 0.264 nan 8.230 nan 0.000 0.433 59 S N -1.316 114.299 115.700 -0.142 0.000 2.402 59 S HA -0.203 4.268 4.470 0.001 0.000 0.229 59 S C 1.921 176.496 174.600 -0.042 0.000 1.021 59 S CA 1.413 59.577 58.200 -0.061 0.000 0.974 59 S CB -0.564 62.604 63.200 -0.053 0.000 0.800 59 S HN 0.536 nan 8.310 nan 0.000 0.484 60 M N 0.170 119.694 119.600 -0.126 0.000 2.193 60 M HA 0.119 4.600 4.480 0.001 0.000 0.265 60 M C 2.254 178.581 176.300 0.045 0.000 1.071 60 M CA 0.949 56.210 55.300 -0.066 0.000 1.140 60 M CB -0.525 31.855 32.600 -0.367 0.000 1.369 60 M HN 0.374 nan 8.290 nan 0.000 0.423 61 L N 1.085 122.316 121.223 0.012 0.000 2.017 61 L HA -0.127 4.214 4.340 0.001 0.000 0.208 61 L C 1.957 178.885 176.870 0.097 0.000 1.073 61 L CA 1.822 56.714 54.840 0.088 0.000 0.745 61 L CB -0.498 41.617 42.059 0.093 0.000 0.894 61 L HN 0.253 nan 8.230 nan 0.000 0.432 62 L N -0.881 120.380 121.223 0.064 0.000 2.610 62 L HA 0.142 4.483 4.340 0.001 0.000 0.232 62 L C 1.736 178.664 176.870 0.095 0.000 1.149 62 L CA 0.670 55.549 54.840 0.065 0.000 0.872 62 L CB -0.876 41.208 42.059 0.042 0.000 0.992 62 L HN 0.611 nan 8.230 nan 0.000 0.447 63 G N -0.723 108.147 108.800 0.117 0.000 2.217 63 G HA2 -0.420 3.541 3.960 0.001 0.000 0.246 63 G HA3 -0.420 3.541 3.960 0.001 0.000 0.246 63 G C 0.737 175.707 174.900 0.117 0.000 0.990 63 G CA 0.507 45.676 45.100 0.114 0.000 0.627 63 G HN 0.351 nan 8.290 nan 0.000 0.522 64 Y N 1.591 121.906 120.300 0.024 0.000 2.242 64 Y HA 0.198 4.748 4.550 0.001 0.000 0.291 64 Y C 2.466 178.391 175.900 0.043 0.000 1.137 64 Y CA 2.449 60.591 58.100 0.069 0.000 1.181 64 Y CB -0.263 38.234 38.460 0.063 0.000 0.989 64 Y HN 0.262 nan 8.280 nan 0.000 0.527 65 G N 0.279 108.982 108.800 -0.162 0.000 3.210 65 G HA2 0.115 4.076 3.960 0.001 0.000 0.220 65 G HA3 0.115 4.076 3.960 0.001 0.000 0.220 65 G C -0.112 174.357 174.900 -0.719 0.000 1.200 65 G CA -0.240 44.355 45.100 -0.842 0.000 0.834 65 G HN 0.264 nan 8.290 nan 0.000 0.524 66 L N 0.048 121.115 121.223 -0.260 0.000 2.346 66 L HA 0.727 5.068 4.340 0.001 0.000 0.276 66 L C -0.475 176.388 176.870 -0.011 0.000 1.006 66 L CA -0.434 54.233 54.840 -0.288 0.000 0.817 66 L CB 2.561 44.362 42.059 -0.430 0.000 1.272 66 L HN 0.053 nan 8.230 nan 0.000 0.421 67 T N 3.715 118.287 114.554 0.031 0.000 2.838 67 T HA 0.598 4.949 4.350 0.001 0.000 0.292 67 T C -1.124 173.562 174.700 -0.023 0.000 1.113 67 T CA -0.653 61.480 62.100 0.055 0.000 1.008 67 T CB 1.489 70.436 68.868 0.131 0.000 1.259 67 T HN 0.377 nan 8.240 nan 0.000 0.520 68 M N 2.909 122.492 119.600 -0.029 0.000 2.311 68 M HA 0.562 5.042 4.480 0.001 0.000 0.325 68 M C -1.210 175.076 176.300 -0.024 0.000 1.061 68 M CA -0.782 54.490 55.300 -0.046 0.000 0.957 68 M CB 1.375 33.938 32.600 -0.061 0.000 1.646 68 M HN 0.333 nan 8.290 nan 0.000 0.434 69 V N 5.691 125.596 119.914 -0.015 0.000 2.531 69 V HA 0.517 4.637 4.120 0.001 0.000 0.301 69 V C -2.285 173.781 176.094 -0.046 0.000 1.034 69 V CA -1.414 60.915 62.300 0.047 0.000 0.865 69 V CB 2.267 34.215 31.823 0.208 0.000 0.995 69 V HN 0.613 nan 8.190 nan 0.000 0.424 70 P HA 0.563 nan 4.420 nan 0.000 0.293 70 P C -1.300 176.042 177.300 0.071 0.000 1.300 70 P CA -0.134 62.916 63.100 -0.082 0.000 0.792 70 P CB 0.963 32.644 31.700 -0.033 0.000 0.925 71 F N -0.485 119.469 119.950 0.006 0.000 2.708 71 F HA 0.578 5.106 4.527 0.001 0.000 0.309 71 F C 0.632 176.408 175.800 -0.041 0.000 1.120 71 F CA -0.114 57.905 58.000 0.032 0.000 0.978 71 F CB 0.383 39.455 39.000 0.120 0.000 1.283 71 F HN 0.625 nan 8.300 nan 0.000 0.439 72 G N 0.880 109.805 108.800 0.208 0.000 4.039 72 G HA2 0.273 4.234 3.960 0.001 0.000 0.220 72 G HA3 0.273 4.234 3.960 0.001 0.000 0.220 72 G C 0.859 175.717 174.900 -0.071 0.000 1.391 72 G CA 0.492 45.551 45.100 -0.068 0.000 0.920 72 G HN 2.839 nan 8.290 nan 0.000 0.599 73 G N 0.233 108.971 108.800 -0.103 0.000 3.487 73 G HA2 0.620 4.580 3.960 0.001 0.000 0.235 73 G HA3 0.620 4.580 3.960 0.001 0.000 0.235 73 G C -0.610 174.212 174.900 -0.131 0.000 3.868 73 G CA 0.978 46.023 45.100 -0.091 0.000 0.522 73 G HN 1.776 nan 8.290 nan 0.000 0.295 74 E N -0.585 119.508 120.200 -0.178 0.000 2.421 74 E HA 0.359 4.709 4.350 0.001 0.000 0.278 74 E C -1.667 174.775 176.600 -0.264 0.000 1.141 74 E CA -1.145 55.131 56.400 -0.206 0.000 0.880 74 E CB 0.536 30.096 29.700 -0.232 0.000 1.381 74 E HN -0.015 nan 8.360 nan 0.000 0.436 75 Q N 1.387 121.053 119.800 -0.223 0.000 2.372 75 Q HA 0.391 4.731 4.340 0.001 0.000 0.259 75 Q C -1.068 174.783 176.000 -0.247 0.000 0.993 75 Q CA -0.415 55.262 55.803 -0.210 0.000 0.854 75 Q CB 1.248 29.910 28.738 -0.128 0.000 1.231 75 Q HN 0.370 nan 8.270 nan 0.000 0.462 76 N N 3.933 122.428 118.700 -0.341 0.000 2.430 76 N HA 0.382 5.123 4.740 0.001 0.000 0.292 76 N C -2.501 172.935 175.510 -0.124 0.000 1.051 76 N CA -1.466 51.413 53.050 -0.285 0.000 0.917 76 N CB 1.922 40.090 38.487 -0.532 0.000 1.164 76 N HN 0.202 nan 8.380 nan 0.000 0.484 77 P HA 0.270 nan 4.420 nan 0.000 0.286 77 P C -0.691 176.555 177.300 -0.090 0.000 1.321 77 P CA -0.128 62.902 63.100 -0.117 0.000 0.790 77 P CB 0.573 32.201 31.700 -0.119 0.000 0.897 78 I N 5.085 125.608 120.570 -0.079 0.000 2.382 78 I HA 0.204 4.374 4.170 0.001 0.000 0.285 78 I C 0.078 176.175 176.117 -0.032 0.000 1.007 78 I CA -1.128 60.191 61.300 0.031 0.000 1.142 78 I CB 0.652 38.740 38.000 0.146 0.000 1.289 78 I HN 0.282 nan 8.210 nan 0.000 0.453 79 Y N 6.264 126.593 120.300 0.049 0.000 2.640 79 Y HA 0.034 4.585 4.550 0.001 0.000 0.355 79 Y C 1.342 177.194 175.900 -0.081 0.000 1.088 79 Y CA -0.202 57.826 58.100 -0.120 0.000 1.443 79 Y CB 0.307 38.650 38.460 -0.194 0.000 1.224 79 Y HN 0.629 nan 8.280 nan 0.000 0.516 80 W N 0.968 122.333 121.300 0.107 0.000 2.678 80 W HA 0.062 4.723 4.660 0.001 0.000 0.256 80 W C 1.117 177.684 176.519 0.080 0.000 1.280 80 W CA 0.789 58.238 57.345 0.173 0.000 1.345 80 W CB -0.824 28.665 29.460 0.047 0.000 1.118 80 W HN 0.548 nan 8.180 nan 0.000 0.629 81 A N 2.258 124.617 122.820 -0.769 0.000 1.978 81 A HA -0.208 4.113 4.320 0.001 0.000 0.220 81 A C 2.194 179.435 177.584 -0.573 0.000 1.170 81 A CA 1.738 53.310 52.037 -0.776 0.000 0.636 81 A CB -0.778 17.722 19.000 -0.834 0.000 0.810 81 A HN 0.346 nan 8.150 nan 0.000 0.448 82 R N -1.532 118.481 120.500 -0.811 0.000 2.103 82 R HA -0.213 4.128 4.340 0.001 0.000 0.242 82 R C 1.976 177.306 176.300 -1.616 0.000 1.142 82 R CA 2.016 57.202 56.100 -1.523 0.000 0.960 82 R CB -0.641 28.413 30.300 -2.077 0.000 0.858 82 R HN 0.722 nan 8.270 nan 0.000 0.439 83 Y N 0.467 120.390 120.300 -0.629 0.000 2.200 83 Y HA -0.121 4.430 4.550 0.001 0.000 0.290 83 Y C 2.641 178.470 175.900 -0.118 0.000 1.137 83 Y CA 0.870 58.820 58.100 -0.250 0.000 1.163 83 Y CB -0.564 37.862 38.460 -0.057 0.000 0.988 83 Y HN 0.111 nan 8.280 nan 0.000 0.518 84 A N 0.122 122.990 122.820 0.081 0.000 1.908 84 A HA -0.252 4.069 4.320 0.001 0.000 0.218 84 A C 2.066 179.730 177.584 0.134 0.000 1.181 84 A CA 2.047 54.185 52.037 0.167 0.000 0.627 84 A CB -0.831 18.342 19.000 0.289 0.000 0.818 84 A HN 0.482 nan 8.150 nan 0.000 0.445 85 D N -0.951 119.422 120.400 -0.045 0.000 2.081 85 D HA -0.192 4.449 4.640 0.001 0.000 0.194 85 D C 1.818 178.209 176.300 0.151 0.000 0.986 85 D CA 1.500 55.508 54.000 0.015 0.000 0.837 85 D CB -0.414 40.255 40.800 -0.217 0.000 0.985 85 D HN 0.539 nan 8.370 nan 0.000 0.448 86 W N 0.852 122.083 121.300 -0.114 0.000 2.331 86 W HA -0.119 4.542 4.660 0.001 0.000 0.291 86 W C 2.365 178.780 176.519 -0.174 0.000 1.214 86 W CA 0.050 57.278 57.345 -0.194 0.000 1.228 86 W CB -1.554 27.717 29.460 -0.315 0.000 1.135 86 W HN 0.144 nan 8.180 nan 0.000 0.537 87 L N -0.501 120.734 121.223 0.020 0.000 2.042 87 L HA -0.204 4.137 4.340 0.001 0.000 0.210 87 L C 2.078 178.734 176.870 -0.357 0.000 1.076 87 L CA 2.083 56.779 54.840 -0.239 0.000 0.749 87 L CB -0.902 40.881 42.059 -0.460 0.000 0.893 87 L HN -0.173 nan 8.230 nan 0.000 0.432 88 F N -2.341 117.661 119.950 0.086 0.000 2.505 88 F HA 0.072 4.600 4.527 0.001 0.000 0.289 88 F C 2.423 178.266 175.800 0.072 0.000 1.101 88 F CA 0.928 58.973 58.000 0.074 0.000 1.446 88 F CB -1.139 37.905 39.000 0.073 0.000 1.123 88 F HN -0.146 nan 8.300 nan 0.000 0.564 89 T N -0.321 114.381 114.554 0.248 0.000 2.737 89 T HA -0.155 4.196 4.350 0.001 0.000 0.265 89 T C 2.214 176.954 174.700 0.067 0.000 1.038 89 T CA 2.266 64.464 62.100 0.164 0.000 1.144 89 T CB -0.424 68.559 68.868 0.193 0.000 0.866 89 T HN 0.414 nan 8.240 nan 0.000 0.434 90 T N 0.120 114.668 114.554 -0.010 0.000 2.821 90 T HA -0.017 4.334 4.350 0.001 0.000 0.267 90 T C -0.803 173.980 174.700 0.139 0.000 1.046 90 T CA 0.703 62.768 62.100 -0.058 0.000 1.139 90 T CB -1.491 67.160 68.868 -0.361 0.000 0.871 90 T HN 0.324 nan 8.240 nan 0.000 0.454 91 P HA 0.125 nan 4.420 nan 0.000 0.217 91 P C 1.721 179.096 177.300 0.125 0.000 1.151 91 P CA 0.605 63.780 63.100 0.124 0.000 0.828 91 P CB -0.224 31.534 31.700 0.098 0.000 0.788 92 L N -1.533 119.762 121.223 0.118 0.000 2.042 92 L HA -0.189 4.152 4.340 0.001 0.000 0.210 92 L C 2.212 179.130 176.870 0.080 0.000 1.076 92 L CA 1.174 56.075 54.840 0.102 0.000 0.749 92 L CB -1.037 41.086 42.059 0.106 0.000 0.893 92 L HN -0.020 nan 8.230 nan 0.000 0.432 93 L N -0.867 120.381 121.223 0.042 0.000 2.042 93 L HA -0.228 4.112 4.340 0.001 0.000 0.210 93 L C 2.402 179.312 176.870 0.065 0.000 1.076 93 L CA 1.627 56.422 54.840 -0.076 0.000 0.749 93 L CB -1.018 40.958 42.059 -0.138 0.000 0.893 93 L HN 0.152 nan 8.230 nan 0.000 0.432 94 L N -1.427 119.869 121.223 0.121 0.000 2.083 94 L HA -0.190 4.151 4.340 0.001 0.000 0.209 94 L C 2.375 179.357 176.870 0.187 0.000 1.083 94 L CA 1.259 56.168 54.840 0.115 0.000 0.752 94 L CB -1.042 41.080 42.059 0.104 0.000 0.899 94 L HN 0.189 nan 8.230 nan 0.000 0.433 95 L N -0.710 120.606 121.223 0.155 0.000 2.083 95 L HA -0.211 4.129 4.340 0.001 0.000 0.209 95 L C 2.175 179.139 176.870 0.157 0.000 1.083 95 L CA 1.655 56.577 54.840 0.135 0.000 0.752 95 L CB -0.770 41.340 42.059 0.085 0.000 0.899 95 L HN 0.275 nan 8.230 nan 0.000 0.433 96 D N -0.913 119.618 120.400 0.217 0.000 2.097 96 D HA -0.171 4.470 4.640 0.001 0.000 0.195 96 D C 2.199 178.761 176.300 0.438 0.000 0.989 96 D CA 1.084 55.296 54.000 0.352 0.000 0.827 96 D CB -0.009 41.081 40.800 0.483 0.000 0.966 96 D HN 0.158 nan 8.370 nan 0.000 0.456 97 L N 0.986 122.482 121.223 0.456 0.000 2.042 97 L HA -0.115 4.226 4.340 0.001 0.000 0.210 97 L C 2.438 179.589 176.870 0.468 0.000 1.076 97 L CA 1.343 56.514 54.840 0.552 0.000 0.749 97 L CB -1.311 41.095 42.059 0.579 0.000 0.893 97 L HN -0.057 nan 8.230 nan 0.000 0.432 98 A N -0.924 122.151 122.820 0.424 0.000 1.902 98 A HA -0.146 4.175 4.320 0.001 0.000 0.217 98 A C 2.306 179.854 177.584 -0.061 0.000 1.181 98 A CA 1.424 53.525 52.037 0.107 0.000 0.623 98 A CB -0.627 18.492 19.000 0.199 0.000 0.818 98 A HN 0.386 nan 8.150 nan 0.000 0.443 99 L N -1.173 120.062 121.223 0.020 0.000 2.056 99 L HA -0.149 4.192 4.340 0.001 0.000 0.207 99 L C 2.537 179.466 176.870 0.098 0.000 1.078 99 L CA 1.000 55.807 54.840 -0.055 0.000 0.749 99 L CB -0.636 41.228 42.059 -0.325 0.000 0.901 99 L HN 0.399 nan 8.230 nan 0.000 0.433 100 L N -0.516 120.883 121.223 0.293 0.000 2.079 100 L HA -0.156 4.185 4.340 0.001 0.000 0.210 100 L C 2.098 178.952 176.870 -0.026 0.000 1.081 100 L CA 1.577 56.571 54.840 0.258 0.000 0.752 100 L CB -0.275 41.925 42.059 0.235 0.000 0.896 100 L HN -0.032 nan 8.230 nan 0.000 0.433 101 V N -0.927 118.859 119.914 -0.213 0.000 3.660 101 V HA 0.094 4.214 4.120 0.001 0.000 0.276 101 V C 0.420 176.293 176.094 -0.368 0.000 1.317 101 V CA 0.771 62.806 62.300 -0.442 0.000 1.097 101 V CB -0.414 30.877 31.823 -0.885 0.000 0.863 101 V HN 0.780 nan 8.190 nan 0.000 0.438 102 D N 0.400 120.644 120.400 -0.259 0.000 2.716 102 D HA -0.161 4.480 4.640 0.001 0.000 0.239 102 D C 0.216 176.364 176.300 -0.254 0.000 1.125 102 D CA 0.716 54.596 54.000 -0.200 0.000 0.681 102 D CB -0.970 39.745 40.800 -0.142 0.000 1.070 102 D HN 0.665 nan 8.370 nan 0.000 0.432 103 A N 0.849 123.460 122.820 -0.348 0.000 2.448 103 A HA 0.341 4.662 4.320 0.001 0.000 0.239 103 A C 0.552 178.053 177.584 -0.139 0.000 1.080 103 A CA 0.114 51.952 52.037 -0.333 0.000 0.779 103 A CB 0.411 19.156 19.000 -0.423 0.000 1.026 103 A HN 0.355 nan 8.150 nan 0.000 0.499 104 D N 0.617 120.967 120.400 -0.082 0.000 2.372 104 D HA 0.087 4.727 4.640 0.001 0.000 0.243 104 D C 1.224 177.527 176.300 0.005 0.000 1.121 104 D CA 0.117 54.100 54.000 -0.029 0.000 0.898 104 D CB 0.749 41.545 40.800 -0.005 0.000 1.202 104 D HN 0.606 nan 8.370 nan 0.000 0.428 105 Q N 1.169 120.973 119.800 0.007 0.000 2.096 105 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 105 Q C 2.012 178.038 176.000 0.043 0.000 0.982 105 Q CA 1.450 57.267 55.803 0.022 0.000 0.850 105 Q CB -0.154 28.592 28.738 0.014 0.000 0.901 105 Q HN 0.673 nan 8.270 nan 0.000 0.422 106 G N 0.348 109.173 108.800 0.043 0.000 2.446 106 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 106 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 106 G C 1.449 176.402 174.900 0.088 0.000 1.168 106 G CA 1.480 46.615 45.100 0.057 0.000 0.771 106 G HN 0.431 nan 8.290 nan 0.000 0.551 107 T N 0.051 114.668 114.554 0.104 0.000 2.904 107 T HA 0.024 4.375 4.350 0.001 0.000 0.267 107 T C 2.444 177.252 174.700 0.180 0.000 1.059 107 T CA 1.007 63.204 62.100 0.161 0.000 1.137 107 T CB -0.234 68.752 68.868 0.197 0.000 0.879 107 T HN 0.266 nan 8.240 nan 0.000 0.467 108 I N 0.572 121.232 120.570 0.150 0.000 2.226 108 I HA -0.082 4.089 4.170 0.001 0.000 0.245 108 I C 2.391 178.579 176.117 0.119 0.000 1.100 108 I CA 1.020 62.410 61.300 0.149 0.000 1.374 108 I CB -0.389 37.673 38.000 0.103 0.000 1.057 108 I HN 0.289 nan 8.210 nan 0.000 0.413 109 L N 1.104 122.383 121.223 0.094 0.000 2.046 109 L HA -0.132 4.208 4.340 0.001 0.000 0.208 109 L C 2.545 179.467 176.870 0.087 0.000 1.077 109 L CA 2.066 56.953 54.840 0.077 0.000 0.747 109 L CB -0.729 41.364 42.059 0.058 0.000 0.896 109 L HN 0.178 nan 8.230 nan 0.000 0.432 110 A N -0.551 122.336 122.820 0.112 0.000 1.877 110 A HA -0.151 4.170 4.320 0.001 0.000 0.216 110 A C 2.175 179.864 177.584 0.175 0.000 1.186 110 A CA 1.774 53.892 52.037 0.135 0.000 0.620 110 A CB -0.801 18.320 19.000 0.201 0.000 0.822 110 A HN 0.420 nan 8.150 nan 0.000 0.443 111 L N -0.227 121.107 121.223 0.185 0.000 2.017 111 L HA -0.149 4.192 4.340 0.001 0.000 0.208 111 L C 2.678 179.624 176.870 0.127 0.000 1.073 111 L CA 1.632 56.569 54.840 0.162 0.000 0.745 111 L CB -1.303 40.822 42.059 0.110 0.000 0.894 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 V N 0.072 120.051 119.914 0.107 0.000 2.343 112 V HA -0.190 3.931 4.120 0.001 0.000 0.247 112 V C 2.682 178.813 176.094 0.062 0.000 1.051 112 V CA 1.781 64.132 62.300 0.085 0.000 1.036 112 V CB -1.211 30.658 31.823 0.078 0.000 0.654 112 V HN 0.549 nan 8.190 nan 0.000 0.451 113 G N -0.320 108.514 108.800 0.056 0.000 2.421 113 G HA2 -0.212 3.749 3.960 0.001 0.000 0.216 113 G HA3 -0.212 3.749 3.960 0.001 0.000 0.216 113 G C 1.793 176.705 174.900 0.020 0.000 1.171 113 G CA 1.056 46.172 45.100 0.027 0.000 0.775 113 G HN 0.602 nan 8.290 nan 0.000 0.543 114 A N 0.678 123.525 122.820 0.044 0.000 1.908 114 A HA -0.126 4.195 4.320 0.001 0.000 0.218 114 A C 2.125 179.743 177.584 0.056 0.000 1.181 114 A CA 2.153 54.217 52.037 0.044 0.000 0.627 114 A CB -0.574 18.520 19.000 0.157 0.000 0.818 114 A HN 0.373 nan 8.150 nan 0.000 0.445 115 D N -0.460 119.987 120.400 0.079 0.000 2.117 115 D HA -0.102 4.539 4.640 0.001 0.000 0.197 115 D C 2.102 178.409 176.300 0.012 0.000 0.987 115 D CA 1.571 55.611 54.000 0.066 0.000 0.829 115 D CB -0.394 40.467 40.800 0.100 0.000 0.961 115 D HN 0.354 nan 8.370 nan 0.000 0.460 116 G N 0.986 109.787 108.800 0.001 0.000 2.418 116 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 116 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 116 G C 1.988 176.869 174.900 -0.031 0.000 1.158 116 G CA 0.511 45.592 45.100 -0.031 0.000 0.771 116 G HN 0.336 nan 8.290 nan 0.000 0.545 117 I N 0.257 120.815 120.570 -0.020 0.000 2.226 117 I HA -0.179 3.992 4.170 0.001 0.000 0.245 117 I C 2.787 178.891 176.117 -0.022 0.000 1.100 117 I CA 1.229 62.516 61.300 -0.022 0.000 1.374 117 I CB -0.157 37.831 38.000 -0.020 0.000 1.057 117 I HN 0.231 nan 8.210 nan 0.000 0.413 118 M N 0.602 120.190 119.600 -0.020 0.000 2.080 118 M HA -0.248 4.232 4.480 0.001 0.000 0.260 118 M C 2.201 178.486 176.300 -0.027 0.000 1.068 118 M CA 2.039 57.316 55.300 -0.038 0.000 1.109 118 M CB 0.025 32.603 32.600 -0.037 0.000 1.342 118 M HN 0.101 nan 8.290 nan 0.000 0.405 119 I N 0.097 120.666 120.570 -0.002 0.000 2.286 119 I HA -0.093 4.078 4.170 0.001 0.000 0.245 119 I C 2.701 178.851 176.117 0.055 0.000 1.104 119 I CA 1.517 62.868 61.300 0.084 0.000 1.397 119 I CB -2.347 35.703 38.000 0.083 0.000 1.072 119 I HN 0.401 nan 8.210 nan 0.000 0.417 120 G N 0.238 109.021 108.800 -0.028 0.000 2.446 120 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 120 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 120 G C 1.739 176.540 174.900 -0.165 0.000 1.168 120 G CA 1.441 46.484 45.100 -0.094 0.000 0.771 120 G HN 0.291 nan 8.290 nan 0.000 0.551 121 T N 0.603 115.088 114.554 -0.116 0.000 2.788 121 T HA -0.019 4.332 4.350 0.001 0.000 0.268 121 T C 2.428 177.041 174.700 -0.145 0.000 1.044 121 T CA 1.603 63.633 62.100 -0.115 0.000 1.139 121 T CB -0.415 68.489 68.868 0.060 0.000 0.867 121 T HN 0.357 nan 8.240 nan 0.000 0.454 122 G N 0.783 109.523 108.800 -0.099 0.000 2.448 122 G HA2 -0.075 3.886 3.960 0.001 0.000 0.218 122 G HA3 -0.075 3.886 3.960 0.001 0.000 0.218 122 G C 1.477 176.224 174.900 -0.255 0.000 1.135 122 G CA 0.536 45.578 45.100 -0.095 0.000 0.784 122 G HN 0.433 nan 8.290 nan 0.000 0.543 123 L N 0.850 121.814 121.223 -0.431 0.000 2.044 123 L HA 0.094 4.434 4.340 0.001 0.000 0.205 123 L C 2.853 179.411 176.870 -0.520 0.000 1.075 123 L CA 1.341 55.690 54.840 -0.819 0.000 0.747 123 L CB -0.660 41.115 42.059 -0.474 0.000 0.903 123 L HN 0.048 nan 8.230 nan 0.000 0.435 124 V N 0.511 120.131 119.914 -0.490 0.000 2.332 124 V HA -0.264 3.856 4.120 0.001 0.000 0.248 124 V C 2.637 178.418 176.094 -0.521 0.000 1.055 124 V CA 1.918 63.847 62.300 -0.617 0.000 1.038 124 V CB -1.710 29.462 31.823 -1.084 0.000 0.651 124 V HN 0.651 nan 8.190 nan 0.000 0.450 125 G N -0.537 108.043 108.800 -0.366 0.000 2.418 125 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 125 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 125 G C 1.733 176.731 174.900 0.163 0.000 1.158 125 G CA 0.985 46.103 45.100 0.030 0.000 0.771 125 G HN 0.634 nan 8.290 nan 0.000 0.545 126 A N 0.156 123.078 122.820 0.170 0.000 2.019 126 A HA 0.202 4.522 4.320 0.001 0.000 0.219 126 A C 2.172 179.780 177.584 0.040 0.000 1.164 126 A CA 0.974 53.122 52.037 0.185 0.000 0.644 126 A CB -0.201 18.875 19.000 0.127 0.000 0.805 126 A HN 0.376 nan 8.150 nan 0.000 0.449 127 L N -0.480 120.711 121.223 -0.053 0.000 2.640 127 L HA 0.101 4.442 4.340 0.001 0.000 0.230 127 L C 0.126 176.995 176.870 -0.000 0.000 1.123 127 L CA -0.258 54.565 54.840 -0.029 0.000 0.900 127 L CB -0.048 41.948 42.059 -0.104 0.000 1.146 127 L HN 0.066 nan 8.230 nan 0.000 0.484 128 T N 0.449 115.001 114.554 -0.003 0.000 2.901 128 T HA 0.078 4.429 4.350 0.001 0.000 0.301 128 T C 1.181 175.945 174.700 0.107 0.000 1.012 128 T CA -0.012 62.128 62.100 0.067 0.000 1.135 128 T CB 1.399 70.362 68.868 0.160 0.000 0.936 128 T HN 0.177 nan 8.240 nan 0.000 0.539 129 K N 1.463 121.950 120.400 0.146 0.000 2.305 129 K HA 0.093 4.414 4.320 0.001 0.000 0.199 129 K C 0.334 177.034 176.600 0.168 0.000 1.047 129 K CA 0.354 56.752 56.287 0.186 0.000 0.976 129 K CB 0.394 32.975 32.500 0.135 0.000 0.765 129 K HN 0.312 nan 8.250 nan 0.000 0.474 130 V N 2.865 122.833 119.914 0.090 0.000 2.322 130 V HA -0.033 4.087 4.120 0.001 0.000 0.258 130 V C 0.755 176.840 176.094 -0.015 0.000 1.074 130 V CA -0.273 61.987 62.300 -0.066 0.000 0.909 130 V CB -0.212 31.315 31.823 -0.494 0.000 1.090 130 V HN 0.223 nan 8.190 nan 0.000 0.486 131 Y N 4.216 124.495 120.300 -0.036 0.000 2.108 131 Y HA -0.391 4.159 4.550 0.001 0.000 0.274 131 Y C 2.657 178.575 175.900 0.031 0.000 1.229 131 Y CA 2.559 60.636 58.100 -0.038 0.000 1.129 131 Y CB -0.208 38.325 38.460 0.123 0.000 0.946 131 Y HN 0.592 nan 8.280 nan 0.000 0.509 132 S N -1.252 114.488 115.700 0.067 0.000 2.382 132 S HA -0.203 4.268 4.470 0.001 0.000 0.228 132 S C 1.865 176.595 174.600 0.217 0.000 1.027 132 S CA 1.427 59.699 58.200 0.120 0.000 0.991 132 S CB -0.602 62.640 63.200 0.070 0.000 0.823 132 S HN 0.580 nan 8.310 nan 0.000 0.469 133 Y N 1.897 122.228 120.300 0.051 0.000 2.293 133 Y HA 0.082 4.633 4.550 0.001 0.000 0.291 133 Y C 2.384 178.313 175.900 0.047 0.000 1.137 133 Y CA 0.458 58.576 58.100 0.031 0.000 1.202 133 Y CB -0.899 37.625 38.460 0.106 0.000 0.990 133 Y HN 0.284 nan 8.280 nan 0.000 0.537 134 R N -0.855 119.708 120.500 0.105 0.000 2.117 134 R HA -0.203 4.138 4.340 0.001 0.000 0.243 134 R C 1.924 178.200 176.300 -0.039 0.000 1.143 134 R CA 1.916 58.008 56.100 -0.013 0.000 0.968 134 R CB -0.709 29.304 30.300 -0.478 0.000 0.863 134 R HN 0.241 nan 8.270 nan 0.000 0.444 135 F N -0.188 119.849 119.950 0.144 0.000 2.325 135 F HA -0.089 4.439 4.527 0.001 0.000 0.299 135 F C 2.281 178.189 175.800 0.180 0.000 1.090 135 F CA 0.531 58.623 58.000 0.153 0.000 1.392 135 F CB -0.497 38.488 39.000 -0.025 0.000 1.053 135 F HN -0.221 nan 8.300 nan 0.000 0.521 136 V N -1.023 118.988 119.914 0.160 0.000 2.261 136 V HA -0.311 3.810 4.120 0.001 0.000 0.246 136 V C 2.079 178.100 176.094 -0.120 0.000 1.047 136 V CA 1.789 64.048 62.300 -0.069 0.000 1.015 136 V CB -0.946 30.665 31.823 -0.355 0.000 0.642 136 V HN 0.402 nan 8.190 nan 0.000 0.446 137 W N -1.100 120.232 121.300 0.054 0.000 2.342 137 W HA -0.227 4.434 4.660 0.001 0.000 0.297 137 W C 2.478 178.961 176.519 -0.060 0.000 1.213 137 W CA 1.208 58.538 57.345 -0.024 0.000 1.251 137 W CB -0.577 28.853 29.460 -0.049 0.000 1.136 137 W HN 0.384 nan 8.180 nan 0.000 0.526 138 W N 1.171 122.457 121.300 -0.024 0.000 2.338 138 W HA -0.237 4.424 4.660 0.002 0.000 0.304 138 W C 2.355 178.836 176.519 -0.064 0.000 1.212 138 W CA 2.900 60.121 57.345 -0.205 0.000 1.264 138 W CB -0.621 28.742 29.460 -0.163 0.000 1.142 138 W HN -0.134 nan 8.180 nan 0.000 0.512 139 A N 0.530 123.485 122.820 0.225 0.000 1.877 139 A HA -0.184 4.137 4.320 0.001 0.000 0.216 139 A C 2.006 179.494 177.584 -0.159 0.000 1.186 139 A CA 2.069 54.112 52.037 0.009 0.000 0.620 139 A CB -1.058 18.051 19.000 0.182 0.000 0.822 139 A HN 0.398 nan 8.150 nan 0.000 0.443 140 I N -0.677 119.842 120.570 -0.085 0.000 2.179 140 I HA -0.236 3.934 4.170 0.001 0.000 0.242 140 I C 2.833 178.884 176.117 -0.110 0.000 1.088 140 I CA 1.577 62.831 61.300 -0.076 0.000 1.357 140 I CB -0.339 37.656 38.000 -0.009 0.000 1.051 140 I HN 0.407 nan 8.210 nan 0.000 0.409 141 S N 0.132 115.746 115.700 -0.143 0.000 2.370 141 S HA -0.197 4.273 4.470 0.001 0.000 0.226 141 S C 2.055 176.487 174.600 -0.280 0.000 1.033 141 S CA 2.285 60.368 58.200 -0.195 0.000 1.011 141 S CB -0.345 62.708 63.200 -0.246 0.000 0.852 141 S HN 0.446 nan 8.310 nan 0.000 0.457 142 T N 1.798 116.063 114.554 -0.480 0.000 2.821 142 T HA 0.100 4.451 4.350 0.001 0.000 0.267 142 T C 2.067 176.621 174.700 -0.243 0.000 1.046 142 T CA 1.127 62.938 62.100 -0.483 0.000 1.139 142 T CB -0.598 67.730 68.868 -0.900 0.000 0.871 142 T HN 0.516 nan 8.240 nan 0.000 0.454 143 A N 1.578 124.281 122.820 -0.195 0.000 1.902 143 A HA 0.145 4.466 4.320 0.001 0.000 0.217 143 A C 2.652 180.222 177.584 -0.024 0.000 1.181 143 A CA 1.797 53.780 52.037 -0.089 0.000 0.623 143 A CB -1.114 17.839 19.000 -0.079 0.000 0.818 143 A HN 0.498 nan 8.150 nan 0.000 0.443 144 A N -0.593 122.203 122.820 -0.039 0.000 1.877 144 A HA -0.171 4.150 4.320 0.001 0.000 0.216 144 A C 2.299 179.934 177.584 0.085 0.000 1.186 144 A CA 1.965 54.013 52.037 0.019 0.000 0.620 144 A CB -0.570 18.421 19.000 -0.015 0.000 0.822 144 A HN 0.612 nan 8.150 nan 0.000 0.443 145 M N -0.516 119.099 119.600 0.024 0.000 2.086 145 M HA -0.126 4.355 4.480 0.001 0.000 0.261 145 M C 1.996 178.345 176.300 0.082 0.000 1.067 145 M CA 1.724 57.065 55.300 0.069 0.000 1.116 145 M CB -0.322 32.289 32.600 0.018 0.000 1.348 145 M HN 0.430 nan 8.290 nan 0.000 0.407 146 L N -0.789 120.465 121.223 0.051 0.000 2.079 146 L HA -0.259 4.081 4.340 0.001 0.000 0.210 146 L C 2.540 179.477 176.870 0.112 0.000 1.081 146 L CA 1.534 56.413 54.840 0.066 0.000 0.752 146 L CB -0.946 41.137 42.059 0.040 0.000 0.896 146 L HN 0.393 nan 8.230 nan 0.000 0.433 147 Y N 0.616 120.929 120.300 0.021 0.000 2.181 147 Y HA -0.247 4.304 4.550 0.001 0.000 0.288 147 Y C 2.321 178.270 175.900 0.081 0.000 1.146 147 Y CA 1.510 59.632 58.100 0.037 0.000 1.164 147 Y CB -0.104 38.354 38.460 -0.003 0.000 0.982 147 Y HN 0.027 nan 8.280 nan 0.000 0.515 148 I N -0.320 120.286 120.570 0.059 0.000 2.202 148 I HA -0.323 3.848 4.170 0.001 0.000 0.242 148 I C 2.226 178.241 176.117 -0.169 0.000 1.091 148 I CA 1.288 62.551 61.300 -0.060 0.000 1.368 148 I CB -0.433 37.594 38.000 0.045 0.000 1.058 148 I HN 0.218 nan 8.210 nan 0.000 0.410 149 L N -0.655 120.509 121.223 -0.098 0.000 2.131 149 L HA -0.244 4.097 4.340 0.001 0.000 0.210 149 L C 2.663 179.486 176.870 -0.077 0.000 1.092 149 L CA 1.387 56.146 54.840 -0.136 0.000 0.759 149 L CB -0.861 41.145 42.059 -0.088 0.000 0.903 149 L HN 0.269 nan 8.230 nan 0.000 0.435 150 Y N 0.722 120.958 120.300 -0.106 0.000 2.114 150 Y HA -0.241 4.309 4.550 0.001 0.000 0.284 150 Y C 2.478 178.393 175.900 0.024 0.000 1.143 150 Y CA 1.806 59.933 58.100 0.045 0.000 1.135 150 Y CB -0.226 38.244 38.460 0.016 0.000 0.980 150 Y HN -0.180 nan 8.280 nan 0.000 0.499 151 V N 0.626 120.517 119.914 -0.038 0.000 2.407 151 V HA -0.327 3.794 4.120 0.001 0.000 0.248 151 V C 2.387 178.343 176.094 -0.229 0.000 1.055 151 V CA 2.025 64.253 62.300 -0.120 0.000 1.049 151 V CB -0.769 30.913 31.823 -0.235 0.000 0.662 151 V HN 0.452 nan 8.190 nan 0.000 0.455 152 L N -1.633 119.367 121.223 -0.372 0.000 2.056 152 L HA -0.142 4.199 4.340 0.001 0.000 0.207 152 L C 2.358 179.177 176.870 -0.084 0.000 1.078 152 L CA 1.708 56.299 54.840 -0.415 0.000 0.749 152 L CB -0.593 41.217 42.059 -0.415 0.000 0.901 152 L HN 0.299 nan 8.230 nan 0.000 0.433 153 F N 0.045 119.783 119.950 -0.353 0.000 2.098 153 F HA -0.168 4.360 4.527 0.001 0.000 0.294 153 F C 2.080 177.550 175.800 -0.550 0.000 1.107 153 F CA 1.610 59.300 58.000 -0.518 0.000 1.234 153 F CB -0.107 38.379 39.000 -0.857 0.000 1.002 153 F HN -0.145 nan 8.300 nan 0.000 0.472 154 F N -0.527 119.353 119.950 -0.117 0.000 2.317 154 F HA 0.227 4.755 4.527 0.001 0.000 0.290 154 F C 2.541 178.267 175.800 -0.124 0.000 1.075 154 F CA 0.900 58.775 58.000 -0.208 0.000 1.380 154 F CB -1.417 37.324 39.000 -0.432 0.000 1.093 154 F HN -0.040 nan 8.300 nan 0.000 0.524 155 G N -0.139 108.718 108.800 0.096 0.000 2.424 155 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 155 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 155 G C 1.557 176.578 174.900 0.202 0.000 1.202 155 G CA 0.496 45.689 45.100 0.155 0.000 0.793 155 G HN 0.135 nan 8.290 nan 0.000 0.534 156 F N 1.873 121.767 119.950 -0.093 0.000 2.134 156 F HA -0.037 4.491 4.527 0.001 0.000 0.299 156 F C 3.113 178.695 175.800 -0.364 0.000 1.097 156 F CA 1.391 59.248 58.000 -0.239 0.000 1.264 156 F CB -1.079 37.818 39.000 -0.172 0.000 1.001 156 F HN 0.060 nan 8.300 nan 0.000 0.479 157 T N -1.151 113.457 114.554 0.089 0.000 2.699 157 T HA -0.256 4.095 4.350 0.001 0.000 0.268 157 T C 2.350 177.004 174.700 -0.077 0.000 1.036 157 T CA 1.761 63.895 62.100 0.057 0.000 1.147 157 T CB -0.647 68.172 68.868 -0.082 0.000 0.862 157 T HN 0.290 nan 8.240 nan 0.000 0.446 158 S N 0.561 116.224 115.700 -0.062 0.000 2.359 158 S HA -0.176 4.294 4.470 0.001 0.000 0.224 158 S C 2.078 176.611 174.600 -0.112 0.000 1.035 158 S CA 1.697 59.860 58.200 -0.062 0.000 1.018 158 S CB -0.247 62.939 63.200 -0.024 0.000 0.876 158 S HN 0.305 nan 8.310 nan 0.000 0.448 159 K N 1.207 121.501 120.400 -0.176 0.000 2.097 159 K HA 0.167 4.487 4.320 0.001 0.000 0.206 159 K C 2.055 178.489 176.600 -0.276 0.000 1.049 159 K CA 1.322 57.461 56.287 -0.247 0.000 0.933 159 K CB -0.770 31.501 32.500 -0.382 0.000 0.717 159 K HN 0.399 nan 8.250 nan 0.000 0.442 160 A N 0.237 122.846 122.820 -0.352 0.000 2.015 160 A HA -0.108 4.213 4.320 0.001 0.000 0.219 160 A C 1.824 179.328 177.584 -0.133 0.000 1.163 160 A CA 1.550 53.410 52.037 -0.295 0.000 0.646 160 A CB -0.426 18.369 19.000 -0.342 0.000 0.806 160 A HN 0.292 nan 8.150 nan 0.000 0.448 161 E N 0.360 120.497 120.200 -0.104 0.000 2.333 161 E HA -0.095 4.255 4.350 0.001 0.000 0.198 161 E C 2.076 178.639 176.600 -0.061 0.000 1.007 161 E CA 1.172 57.534 56.400 -0.063 0.000 0.845 161 E CB -0.215 29.454 29.700 -0.052 0.000 0.766 161 E HN 0.755 nan 8.360 nan 0.000 0.507 162 S N -1.207 114.445 115.700 -0.080 0.000 2.575 162 S HA 0.146 4.616 4.470 0.001 0.000 0.215 162 S C 0.874 175.437 174.600 -0.062 0.000 0.966 162 S CA -0.245 57.915 58.200 -0.066 0.000 0.911 162 S CB 0.131 63.287 63.200 -0.073 0.000 0.780 162 S HN -0.052 nan 8.310 nan 0.000 0.514 163 M N 2.498 122.057 119.600 -0.069 0.000 2.363 163 M HA 0.408 4.889 4.480 0.001 0.000 0.280 163 M C 0.656 176.935 176.300 -0.035 0.000 1.182 163 M CA -0.535 54.733 55.300 -0.053 0.000 0.974 163 M CB 0.535 33.096 32.600 -0.064 0.000 1.452 163 M HN 0.324 nan 8.290 nan 0.000 0.507 164 R N 1.103 121.589 120.500 -0.023 0.000 2.641 164 R HA 0.241 4.581 4.340 0.001 0.000 0.269 164 R C -1.955 174.336 176.300 -0.016 0.000 1.074 164 R CA -1.183 54.907 56.100 -0.016 0.000 1.133 164 R CB -0.409 29.887 30.300 -0.007 0.000 1.029 164 R HN 0.305 nan 8.270 nan 0.000 0.488 165 P HA -0.275 nan 4.420 nan 0.000 0.219 165 P C 0.571 177.863 177.300 -0.014 0.000 1.158 165 P CA 1.721 64.813 63.100 -0.013 0.000 0.895 165 P CB 0.057 31.750 31.700 -0.012 0.000 0.792 166 E N -0.539 119.653 120.200 -0.013 0.000 2.058 166 E HA -0.121 4.230 4.350 0.001 0.000 0.194 166 E C 2.157 178.741 176.600 -0.027 0.000 0.997 166 E CA 1.232 57.622 56.400 -0.017 0.000 0.801 166 E CB -0.493 29.203 29.700 -0.007 0.000 0.746 166 E HN 0.086 nan 8.360 nan 0.000 0.450 167 V N 1.237 121.137 119.914 -0.023 0.000 2.307 167 V HA -0.246 3.875 4.120 0.001 0.000 0.245 167 V C 2.325 178.427 176.094 0.013 0.000 1.045 167 V CA 1.768 64.053 62.300 -0.026 0.000 1.024 167 V CB -0.736 31.069 31.823 -0.029 0.000 0.651 167 V HN 0.320 nan 8.190 nan 0.000 0.449 168 A N 0.964 123.790 122.820 0.009 0.000 1.908 168 A HA -0.238 4.083 4.320 0.001 0.000 0.218 168 A C 2.556 180.173 177.584 0.056 0.000 1.181 168 A CA 2.584 54.647 52.037 0.043 0.000 0.627 168 A CB -0.834 18.169 19.000 0.006 0.000 0.818 168 A HN 0.689 nan 8.150 nan 0.000 0.445 169 S N -0.998 114.704 115.700 0.004 0.000 2.368 169 S HA -0.133 4.338 4.470 0.001 0.000 0.224 169 S C 1.833 176.400 174.600 -0.055 0.000 1.029 169 S CA 1.820 60.004 58.200 -0.026 0.000 0.988 169 S CB -1.180 62.000 63.200 -0.033 0.000 0.838 169 S HN 0.497 nan 8.310 nan 0.000 0.462 170 T N 1.806 116.327 114.554 -0.055 0.000 2.821 170 T HA 0.043 4.393 4.350 0.001 0.000 0.267 170 T C 1.299 175.925 174.700 -0.123 0.000 1.046 170 T CA 1.234 63.268 62.100 -0.109 0.000 1.139 170 T CB -0.567 68.221 68.868 -0.133 0.000 0.871 170 T HN 0.453 nan 8.240 nan 0.000 0.454 171 F N 2.691 122.557 119.950 -0.141 0.000 2.134 171 F HA -0.081 4.447 4.527 0.002 0.000 0.299 171 F C 2.058 177.786 175.800 -0.119 0.000 1.097 171 F CA 1.149 59.078 58.000 -0.119 0.000 1.264 171 F CB -0.227 38.725 39.000 -0.080 0.000 1.001 171 F HN -0.142 nan 8.300 nan 0.000 0.479 172 K N 0.465 120.689 120.400 -0.294 0.000 2.032 172 K HA -0.135 4.186 4.320 0.001 0.000 0.209 172 K C 2.262 178.652 176.600 -0.349 0.000 1.048 172 K CA 1.664 57.744 56.287 -0.345 0.000 0.927 172 K CB -1.168 31.243 32.500 -0.148 0.000 0.712 172 K HN 0.289 nan 8.250 nan 0.000 0.441 173 V N 1.956 121.712 119.914 -0.264 0.000 2.261 173 V HA -0.221 3.900 4.120 0.001 0.000 0.246 173 V C 2.538 178.462 176.094 -0.284 0.000 1.047 173 V CA 1.480 63.647 62.300 -0.222 0.000 1.015 173 V CB -0.515 31.203 31.823 -0.174 0.000 0.642 173 V HN 0.187 nan 8.190 nan 0.000 0.446 174 L N -0.266 120.724 121.223 -0.389 0.000 2.042 174 L HA -0.227 4.114 4.340 0.001 0.000 0.210 174 L C 2.767 179.416 176.870 -0.370 0.000 1.076 174 L CA 1.989 56.554 54.840 -0.457 0.000 0.749 174 L CB -0.676 41.020 42.059 -0.605 0.000 0.893 174 L HN 0.296 nan 8.230 nan 0.000 0.432 175 R N 0.407 120.548 120.500 -0.599 0.000 2.083 175 R HA -0.181 4.160 4.340 0.001 0.000 0.237 175 R C 2.088 178.231 176.300 -0.262 0.000 1.137 175 R CA 1.911 57.677 56.100 -0.557 0.000 0.951 175 R CB -0.181 29.574 30.300 -0.908 0.000 0.851 175 R HN 0.430 nan 8.270 nan 0.000 0.434 176 N N 0.194 118.770 118.700 -0.206 0.000 2.188 176 N HA -0.124 4.616 4.740 0.001 0.000 0.184 176 N C 1.845 177.320 175.510 -0.059 0.000 1.018 176 N CA 1.203 54.203 53.050 -0.083 0.000 0.858 176 N CB -0.305 38.143 38.487 -0.066 0.000 0.989 176 N HN 0.078 nan 8.380 nan 0.000 0.426 177 V N 1.258 121.136 119.914 -0.061 0.000 2.358 177 V HA -0.199 3.922 4.120 0.001 0.000 0.246 177 V C 2.710 178.852 176.094 0.080 0.000 1.047 177 V CA 2.205 64.518 62.300 0.021 0.000 1.035 177 V CB -0.974 30.871 31.823 0.038 0.000 0.658 177 V HN 0.541 nan 8.190 nan 0.000 0.452 178 T N -2.248 112.319 114.554 0.020 0.000 2.896 178 T HA -0.103 4.248 4.350 0.001 0.000 0.263 178 T C 1.838 176.425 174.700 -0.189 0.000 1.050 178 T CA 1.565 63.610 62.100 -0.090 0.000 1.140 178 T CB -0.244 68.378 68.868 -0.410 0.000 0.877 178 T HN 0.189 nan 8.240 nan 0.000 0.457 179 V N 1.534 121.345 119.914 -0.172 0.000 2.295 179 V HA -0.128 3.993 4.120 0.001 0.000 0.246 179 V C 2.968 179.060 176.094 -0.004 0.000 1.049 179 V CA 1.694 63.918 62.300 -0.126 0.000 1.024 179 V CB -0.689 31.051 31.823 -0.138 0.000 0.648 179 V HN 0.426 nan 8.190 nan 0.000 0.447 180 V N -0.324 119.599 119.914 0.014 0.000 2.307 180 V HA -0.238 3.882 4.120 0.001 0.000 0.245 180 V C 2.288 178.460 176.094 0.131 0.000 1.045 180 V CA 1.951 64.280 62.300 0.050 0.000 1.024 180 V CB -0.547 31.294 31.823 0.029 0.000 0.651 180 V HN 0.419 nan 8.190 nan 0.000 0.449 181 L N -1.795 119.548 121.223 0.200 0.000 2.017 181 L HA -0.176 4.165 4.340 0.001 0.000 0.208 181 L C 2.517 179.666 176.870 0.466 0.000 1.073 181 L CA 1.831 56.850 54.840 0.298 0.000 0.745 181 L CB -0.621 41.652 42.059 0.357 0.000 0.894 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 W N 0.637 122.021 121.300 0.139 0.000 2.338 182 W HA -0.193 4.467 4.660 0.001 0.000 0.304 182 W C 3.043 179.652 176.519 0.151 0.000 1.212 182 W CA 1.479 58.882 57.345 0.095 0.000 1.264 182 W CB -1.142 28.274 29.460 -0.073 0.000 1.142 182 W HN 0.251 nan 8.180 nan 0.000 0.512 183 S N -0.565 115.324 115.700 0.315 0.000 2.507 183 S HA 0.060 4.531 4.470 0.001 0.000 0.235 183 S C 1.830 176.550 174.600 0.200 0.000 0.988 183 S CA 0.863 59.185 58.200 0.203 0.000 0.944 183 S CB -0.655 62.617 63.200 0.120 0.000 0.762 183 S HN 0.138 nan 8.310 nan 0.000 0.526 184 A N 0.529 123.474 122.820 0.207 0.000 2.016 184 A HA 0.189 4.509 4.320 0.001 0.000 0.217 184 A C 1.779 179.435 177.584 0.121 0.000 1.162 184 A CA 0.528 52.630 52.037 0.108 0.000 0.662 184 A CB -0.820 18.182 19.000 0.003 0.000 0.812 184 A HN 0.503 nan 8.150 nan 0.000 0.450 185 Y N 0.884 121.256 120.300 0.119 0.000 2.097 185 Y HA -0.143 4.408 4.550 0.002 0.000 0.282 185 Y C 0.010 176.117 175.900 0.345 0.000 1.152 185 Y CA 2.204 60.440 58.100 0.227 0.000 1.136 185 Y CB -1.390 37.056 38.460 -0.022 0.000 0.975 185 Y HN 0.332 nan 8.280 nan 0.000 0.498 186 P HA -0.123 nan 4.420 nan 0.000 0.218 186 P C 1.698 179.425 177.300 0.711 0.000 1.149 186 P CA 1.621 65.040 63.100 0.531 0.000 0.817 186 P CB -0.019 31.811 31.700 0.218 0.000 0.785 187 V N 0.329 120.510 119.914 0.446 0.000 2.307 187 V HA -0.178 3.942 4.120 0.001 0.000 0.245 187 V C 2.865 179.108 176.094 0.248 0.000 1.045 187 V CA 1.618 64.112 62.300 0.323 0.000 1.024 187 V CB -1.240 30.694 31.823 0.185 0.000 0.651 187 V HN -0.065 nan 8.190 nan 0.000 0.449 188 V N -1.159 118.849 119.914 0.157 0.000 2.287 188 V HA -0.318 3.803 4.120 0.001 0.000 0.248 188 V C 2.024 178.224 176.094 0.177 0.000 1.053 188 V CA 2.533 64.815 62.300 -0.030 0.000 1.027 188 V CB -0.726 30.810 31.823 -0.478 0.000 0.646 188 V HN 0.770 nan 8.190 nan 0.000 0.447 189 W N 0.084 121.557 121.300 0.289 0.000 2.355 189 W HA -0.237 4.423 4.660 0.001 0.000 0.309 189 W C 2.281 178.963 176.519 0.271 0.000 1.206 189 W CA 1.871 59.475 57.345 0.433 0.000 1.284 189 W CB -0.271 29.556 29.460 0.612 0.000 1.145 189 W HN 0.196 nan 8.180 nan 0.000 0.502 190 L N 1.343 122.980 121.223 0.689 0.000 2.042 190 L HA -0.177 4.164 4.340 0.001 0.000 0.210 190 L C 2.220 179.187 176.870 0.160 0.000 1.076 190 L CA 2.389 57.425 54.840 0.327 0.000 0.749 190 L CB -0.816 41.238 42.059 -0.008 0.000 0.893 190 L HN 0.318 nan 8.230 nan 0.000 0.432 191 I N -3.933 116.711 120.570 0.123 0.000 3.728 191 I HA 0.338 4.509 4.170 0.001 0.000 0.307 191 I C 1.330 177.471 176.117 0.040 0.000 1.276 191 I CA 0.242 61.579 61.300 0.061 0.000 1.285 191 I CB -0.890 37.130 38.000 0.033 0.000 1.038 191 I HN 0.119 nan 8.210 nan 0.000 0.445 192 G N 1.468 110.283 108.800 0.026 0.000 2.504 192 G HA2 0.165 4.126 3.960 0.001 0.000 0.257 192 G HA3 0.165 4.126 3.960 0.001 0.000 0.257 192 G C 0.997 175.897 174.900 -0.001 0.000 1.451 192 G CA 0.333 45.434 45.100 0.002 0.000 1.059 192 G HN 0.341 nan 8.290 nan 0.000 0.550 193 S N -1.193 114.519 115.700 0.019 0.000 2.481 193 S HA -0.042 4.428 4.470 0.001 0.000 0.231 193 S C 1.660 176.276 174.600 0.026 0.000 0.996 193 S CA 1.573 59.809 58.200 0.059 0.000 0.942 193 S CB -0.078 63.176 63.200 0.091 0.000 0.768 193 S HN 0.527 nan 8.310 nan 0.000 0.520 194 E N 1.446 121.491 120.200 -0.258 0.000 2.299 194 E HA 0.279 4.630 4.350 0.001 0.000 0.193 194 E C 1.422 177.481 176.600 -0.902 0.000 0.998 194 E CA 0.752 56.757 56.400 -0.658 0.000 0.851 194 E CB -0.207 28.652 29.700 -1.401 0.000 0.795 194 E HN 0.648 nan 8.360 nan 0.000 0.492 195 G N 0.124 108.594 108.800 -0.549 0.000 3.407 195 G HA2 0.528 4.489 3.960 0.001 0.000 0.187 195 G HA3 0.528 4.489 3.960 0.001 0.000 0.187 195 G C -0.720 174.345 174.900 0.275 0.000 1.262 195 G CA -0.227 44.746 45.100 -0.212 0.000 0.808 195 G HN 0.166 nan 8.290 nan 0.000 0.687 196 A N 0.528 123.567 122.820 0.365 0.000 2.475 196 A HA 0.504 4.825 4.320 0.001 0.000 0.293 196 A C 1.185 178.875 177.584 0.177 0.000 1.252 196 A CA 0.432 52.654 52.037 0.308 0.000 0.920 196 A CB -0.394 18.693 19.000 0.145 0.000 1.125 196 A HN 1.363 nan 8.150 nan 0.000 0.528 197 G N 2.686 111.595 108.800 0.182 0.000 3.100 197 G HA2 0.143 4.103 3.960 0.001 0.000 0.246 197 G HA3 0.143 4.103 3.960 0.001 0.000 0.246 197 G C 0.764 175.703 174.900 0.066 0.000 0.898 197 G CA 0.160 45.324 45.100 0.107 0.000 1.934 197 G HN 0.792 nan 8.290 nan 0.000 0.600 198 I N -0.560 120.043 120.570 0.056 0.000 2.252 198 I HA -0.064 4.106 4.170 0.001 0.000 0.245 198 I C 0.870 177.000 176.117 0.022 0.000 1.102 198 I CA 0.580 61.900 61.300 0.033 0.000 1.385 198 I CB -0.158 37.856 38.000 0.023 0.000 1.064 198 I HN -0.006 nan 8.210 nan 0.000 0.414 199 V N 3.061 122.986 119.914 0.018 0.000 2.472 199 V HA 0.268 4.388 4.120 0.001 0.000 0.290 199 V C -2.011 174.096 176.094 0.022 0.000 1.037 199 V CA -1.643 60.662 62.300 0.007 0.000 0.908 199 V CB 1.074 32.885 31.823 -0.019 0.000 0.985 199 V HN 0.067 nan 8.190 nan 0.000 0.454 200 P HA 0.066 nan 4.420 nan 0.000 0.271 200 P C 0.725 178.064 177.300 0.066 0.000 1.218 200 P CA -0.350 62.779 63.100 0.048 0.000 0.780 200 P CB 1.165 32.896 31.700 0.051 0.000 0.901 201 L N 2.886 124.163 121.223 0.091 0.000 2.189 201 L HA -0.200 4.141 4.340 0.001 0.000 0.214 201 L C 2.107 179.072 176.870 0.157 0.000 1.097 201 L CA 1.813 56.735 54.840 0.136 0.000 0.764 201 L CB -1.410 40.747 42.059 0.163 0.000 0.900 201 L HN 0.486 nan 8.230 nan 0.000 0.436 202 N N -0.057 118.732 118.700 0.149 0.000 2.039 202 N HA -0.218 4.523 4.740 0.001 0.000 0.193 202 N C 1.769 177.395 175.510 0.192 0.000 1.044 202 N CA 2.094 55.265 53.050 0.202 0.000 0.847 202 N CB -0.029 38.562 38.487 0.174 0.000 1.030 202 N HN 0.354 nan 8.380 nan 0.000 0.422 203 I N 1.639 122.260 120.570 0.086 0.000 2.394 203 I HA -0.128 4.043 4.170 0.001 0.000 0.251 203 I C 2.450 178.506 176.117 -0.102 0.000 1.136 203 I CA 0.864 62.149 61.300 -0.026 0.000 1.425 203 I CB -1.364 36.616 38.000 -0.032 0.000 1.079 203 I HN 0.375 nan 8.210 nan 0.000 0.425 204 E N 0.988 121.159 120.200 -0.049 0.000 2.077 204 E HA -0.200 4.150 4.350 0.001 0.000 0.193 204 E C 1.954 178.511 176.600 -0.072 0.000 0.989 204 E CA 1.928 58.261 56.400 -0.112 0.000 0.800 204 E CB 0.171 29.863 29.700 -0.013 0.000 0.746 204 E HN 0.383 nan 8.360 nan 0.000 0.452 205 T N 2.158 116.756 114.554 0.074 0.000 2.915 205 T HA -0.106 4.245 4.350 0.001 0.000 0.269 205 T C 1.658 176.376 174.700 0.030 0.000 1.071 205 T CA 0.590 62.780 62.100 0.149 0.000 1.132 205 T CB -0.061 68.919 68.868 0.188 0.000 0.878 205 T HN 0.173 nan 8.240 nan 0.000 0.479 206 L N 0.786 121.853 121.223 -0.259 0.000 2.109 206 L HA 0.089 4.429 4.340 0.001 0.000 0.207 206 L C 2.056 178.684 176.870 -0.403 0.000 1.086 206 L CA 1.477 55.889 54.840 -0.713 0.000 0.760 206 L CB -0.762 40.536 42.059 -1.269 0.000 0.910 206 L HN 0.318 nan 8.230 nan 0.000 0.437 207 L N -1.027 120.008 121.223 -0.313 0.000 2.027 207 L HA -0.230 4.110 4.340 0.001 0.000 0.206 207 L C 2.591 179.338 176.870 -0.205 0.000 1.074 207 L CA 1.134 55.794 54.840 -0.300 0.000 0.745 207 L CB -0.733 41.096 42.059 -0.384 0.000 0.898 207 L HN 0.111 nan 8.230 nan 0.000 0.433 208 F N -0.620 119.278 119.950 -0.087 0.000 2.171 208 F HA -0.257 4.272 4.527 0.002 0.000 0.300 208 F C 2.582 178.431 175.800 0.082 0.000 1.090 208 F CA 1.239 59.230 58.000 -0.015 0.000 1.293 208 F CB -0.547 38.532 39.000 0.130 0.000 1.013 208 F HN 0.060 nan 8.300 nan 0.000 0.486 209 M N -0.363 119.395 119.600 0.263 0.000 2.086 209 M HA -0.176 4.305 4.480 0.001 0.000 0.261 209 M C 2.113 178.454 176.300 0.068 0.000 1.067 209 M CA 1.619 57.040 55.300 0.200 0.000 1.116 209 M CB -0.380 32.294 32.600 0.123 0.000 1.348 209 M HN 0.016 nan 8.290 nan 0.000 0.407 210 V N 0.914 120.813 119.914 -0.024 0.000 2.343 210 V HA -0.278 3.843 4.120 0.001 0.000 0.247 210 V C 2.446 178.549 176.094 0.015 0.000 1.051 210 V CA 1.194 63.469 62.300 -0.042 0.000 1.036 210 V CB -0.852 30.905 31.823 -0.111 0.000 0.654 210 V HN 0.380 nan 8.190 nan 0.000 0.451 211 L N 0.174 121.400 121.223 0.005 0.000 1.994 211 L HA -0.166 4.175 4.340 0.001 0.000 0.208 211 L C 2.233 179.224 176.870 0.202 0.000 1.071 211 L CA 1.990 56.846 54.840 0.025 0.000 0.745 211 L CB -1.205 40.693 42.059 -0.268 0.000 0.892 211 L HN 0.327 nan 8.230 nan 0.000 0.431 212 D N -0.966 119.603 120.400 0.282 0.000 2.092 212 D HA -0.156 4.484 4.640 0.001 0.000 0.193 212 D C 2.348 178.773 176.300 0.208 0.000 0.994 212 D CA 1.401 55.601 54.000 0.334 0.000 0.828 212 D CB -0.326 40.745 40.800 0.450 0.000 0.963 212 D HN 0.134 nan 8.370 nan 0.000 0.450 213 V N 0.685 120.675 119.914 0.126 0.000 2.407 213 V HA -0.207 3.914 4.120 0.001 0.000 0.248 213 V C 2.479 178.648 176.094 0.125 0.000 1.055 213 V CA 1.669 64.019 62.300 0.084 0.000 1.049 213 V CB -0.470 31.364 31.823 0.018 0.000 0.662 213 V HN 0.127 nan 8.190 nan 0.000 0.455 214 S N 0.330 116.108 115.700 0.129 0.000 2.357 214 S HA -0.066 4.405 4.470 0.001 0.000 0.221 214 S C 2.109 176.841 174.600 0.220 0.000 1.031 214 S CA 1.258 59.547 58.200 0.148 0.000 0.982 214 S CB -0.419 62.852 63.200 0.117 0.000 0.853 214 S HN 0.637 nan 8.310 nan 0.000 0.458 215 A N 0.748 123.712 122.820 0.239 0.000 2.216 215 A HA 0.024 4.345 4.320 0.001 0.000 0.214 215 A C 1.820 179.533 177.584 0.214 0.000 1.160 215 A CA 1.049 53.252 52.037 0.277 0.000 0.725 215 A CB -0.090 19.067 19.000 0.263 0.000 0.784 215 A HN 0.437 nan 8.150 nan 0.000 0.472 216 K N -1.847 118.688 120.400 0.225 0.000 2.448 216 K HA 0.180 4.501 4.320 0.001 0.000 0.220 216 K C 1.670 178.487 176.600 0.362 0.000 1.259 216 K CA 0.657 57.079 56.287 0.225 0.000 0.810 216 K CB -0.112 32.507 32.500 0.198 0.000 1.540 216 K HN 0.084 nan 8.250 nan 0.000 0.434 217 V N 1.714 121.818 119.914 0.317 0.000 2.261 217 V HA -0.195 3.925 4.120 0.001 0.000 0.246 217 V C 2.328 178.659 176.094 0.395 0.000 1.047 217 V CA 2.434 64.954 62.300 0.365 0.000 1.015 217 V CB -1.100 30.810 31.823 0.146 0.000 0.642 217 V HN 0.593 nan 8.190 nan 0.000 0.446 218 G N -0.709 108.255 108.800 0.274 0.000 2.459 218 G HA2 -0.327 3.633 3.960 0.001 0.000 0.217 218 G HA3 -0.327 3.633 3.960 0.001 0.000 0.217 218 G C 1.559 176.612 174.900 0.254 0.000 1.183 218 G CA 1.133 46.367 45.100 0.224 0.000 0.776 218 G HN 0.453 nan 8.290 nan 0.000 0.552 219 F N 2.477 122.503 119.950 0.128 0.000 2.065 219 F HA -0.045 4.482 4.527 0.001 0.000 0.298 219 F C 2.622 178.450 175.800 0.046 0.000 1.112 219 F CA 1.910 59.959 58.000 0.082 0.000 1.212 219 F CB -0.691 38.375 39.000 0.110 0.000 0.975 219 F HN 0.123 nan 8.300 nan 0.000 0.476 220 G N 0.752 109.837 108.800 0.476 0.000 2.476 220 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 220 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 220 G C 1.848 176.738 174.900 -0.016 0.000 1.164 220 G CA 1.223 46.380 45.100 0.095 0.000 0.768 220 G HN 0.460 nan 8.290 nan 0.000 0.560 221 L N 0.076 121.482 121.223 0.306 0.000 1.989 221 L HA -0.081 4.260 4.340 0.001 0.000 0.211 221 L C 2.923 179.835 176.870 0.071 0.000 1.071 221 L CA 0.979 55.991 54.840 0.286 0.000 0.749 221 L CB -0.377 41.852 42.059 0.284 0.000 0.890 221 L HN 0.214 nan 8.230 nan 0.000 0.431 222 I N -0.684 119.882 120.570 -0.007 0.000 2.208 222 I HA -0.326 3.845 4.170 0.001 0.000 0.245 222 I C 2.453 178.456 176.117 -0.191 0.000 1.097 222 I CA 1.183 62.419 61.300 -0.106 0.000 1.363 222 I CB -0.211 37.685 38.000 -0.174 0.000 1.051 222 I HN 0.262 nan 8.210 nan 0.000 0.413 223 L N 0.695 121.753 121.223 -0.274 0.000 2.034 223 L HA -0.085 4.256 4.340 0.001 0.000 0.203 223 L C 2.185 178.842 176.870 -0.355 0.000 1.074 223 L CA 1.738 56.365 54.840 -0.354 0.000 0.748 223 L CB -0.457 41.370 42.059 -0.386 0.000 0.905 223 L HN 0.085 nan 8.230 nan 0.000 0.439 224 L N -0.427 120.583 121.223 -0.355 0.000 2.456 224 L HA -0.086 4.255 4.340 0.001 0.000 0.224 224 L C 1.869 178.641 176.870 -0.163 0.000 1.148 224 L CA 0.683 55.275 54.840 -0.413 0.000 0.825 224 L CB -0.412 41.331 42.059 -0.526 0.000 0.937 224 L HN 0.282 nan 8.230 nan 0.000 0.450 225 R N -0.628 119.833 120.500 -0.065 0.000 2.427 225 R HA 0.113 4.454 4.340 0.001 0.000 0.262 225 R C 0.580 176.882 176.300 0.003 0.000 0.943 225 R CA -0.063 56.056 56.100 0.032 0.000 1.081 225 R CB 0.368 30.723 30.300 0.091 0.000 1.166 225 R HN 0.266 nan 8.270 nan 0.000 0.534 226 S N -0.639 115.020 115.700 -0.068 0.000 2.704 226 S HA 0.398 4.869 4.470 0.001 0.000 0.305 226 S C 0.763 175.352 174.600 -0.018 0.000 1.107 226 S CA -1.007 57.159 58.200 -0.056 0.000 0.993 226 S CB 2.219 65.346 63.200 -0.120 0.000 1.110 226 S HN -0.051 nan 8.310 nan 0.000 0.534 227 R N 0.189 120.719 120.500 0.049 0.000 2.310 227 R HA 0.289 4.629 4.340 0.001 0.000 0.202 227 R C 1.986 178.340 176.300 0.090 0.000 0.933 227 R CA 0.666 56.891 56.100 0.208 0.000 1.054 227 R CB -1.355 29.052 30.300 0.178 0.000 0.985 227 R HN 0.829 nan 8.270 nan 0.000 0.489 228 A N 1.853 124.621 122.820 -0.087 0.000 1.978 228 A HA -0.156 4.165 4.320 0.001 0.000 0.220 228 A C 2.020 179.418 177.584 -0.311 0.000 1.170 228 A CA 1.367 53.304 52.037 -0.166 0.000 0.636 228 A CB -0.588 18.283 19.000 -0.216 0.000 0.810 228 A HN 0.447 nan 8.150 nan 0.000 0.448 229 I N -4.414 115.823 120.570 -0.556 0.000 3.083 229 I HA 0.100 4.270 4.170 0.001 0.000 0.273 229 I C 0.050 175.921 176.117 -0.410 0.000 1.297 229 I CA 0.101 60.904 61.300 -0.829 0.000 1.452 229 I CB -0.343 37.074 38.000 -0.971 0.000 1.078 229 I HN 0.046 nan 8.210 nan 0.000 0.484 230 F N 1.825 121.760 119.950 -0.024 0.000 2.403 230 F HA 0.693 5.220 4.527 0.001 0.000 0.326 230 F C 1.390 177.220 175.800 0.049 0.000 1.081 230 F CA -0.556 57.471 58.000 0.045 0.000 1.041 230 F CB 0.736 39.750 39.000 0.023 0.000 1.234 230 F HN -0.123 nan 8.300 nan 0.000 0.503 231 G N 0.000 108.965 108.800 0.275 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 45.194 45.100 0.156 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925