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 1gue_1_A DATA FIRST_RESID 2 DATA SEQUENCE VGLTTLFWLG AIGMLVGTLA FAWAGRDAGS GERRYYVTLV GISGIAAVAY DATA SEQUENCE VVMALGVGWV PVAERTVFAP RYIDWILTTP LIVYFLGLLA GLDSREFGIV DATA SEQUENCE ITLNTVVMLA GFAGAMVPGI ERYALFGMGA VAFLGLVYYL VGPMTESASQ DATA SEQUENCE RSSGIKSLYV RLRNLTVILW AIYPFIWLLG PPGVALLTPT VDVALIVYLD DATA SEQUENCE LVTKVGFGFI ALDAAATL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.001 0.000 1.182 2 V CA 0.000 62.304 62.300 0.008 0.000 1.235 2 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 3 G N 3.774 112.580 108.800 0.009 0.000 2.714 3 G HA2 0.595 4.556 3.960 0.001 0.000 0.292 3 G HA3 0.595 4.556 3.960 0.001 0.000 0.292 3 G C 0.415 175.278 174.900 -0.061 0.000 1.308 3 G CA -0.523 44.578 45.100 0.002 0.000 0.964 3 G HN 0.909 nan 8.290 nan 0.000 0.484 4 L N -0.356 120.806 121.223 -0.102 0.000 2.013 4 L HA -0.157 4.183 4.340 0.001 0.000 0.212 4 L C 3.225 179.903 176.870 -0.320 0.000 1.073 4 L CA 1.947 56.566 54.840 -0.368 0.000 0.753 4 L CB -0.588 41.286 42.059 -0.308 0.000 0.890 4 L HN 0.602 nan 8.230 nan 0.000 0.432 5 T N -1.206 113.403 114.554 0.092 0.000 2.665 5 T HA -0.222 4.128 4.350 0.001 0.000 0.268 5 T C 1.859 176.693 174.700 0.225 0.000 1.035 5 T CA 2.068 64.310 62.100 0.237 0.000 1.151 5 T CB -0.404 68.637 68.868 0.289 0.000 0.862 5 T HN 0.388 nan 8.240 nan 0.000 0.438 6 T N 2.317 116.990 114.554 0.198 0.000 2.746 6 T HA 0.033 4.384 4.350 0.001 0.000 0.267 6 T C 1.998 176.788 174.700 0.151 0.000 1.039 6 T CA 0.877 63.112 62.100 0.224 0.000 1.142 6 T CB -0.442 68.499 68.868 0.122 0.000 0.866 6 T HN 0.255 nan 8.240 nan 0.000 0.444 7 L N -0.414 120.800 121.223 -0.016 0.000 2.056 7 L HA 0.002 4.343 4.340 0.001 0.000 0.207 7 L C 2.337 179.230 176.870 0.038 0.000 1.078 7 L CA 1.441 56.238 54.840 -0.072 0.000 0.749 7 L CB -0.595 41.309 42.059 -0.258 0.000 0.901 7 L HN 0.287 nan 8.230 nan 0.000 0.433 8 F N -1.364 118.599 119.950 0.021 0.000 2.171 8 F HA -0.259 4.268 4.527 0.001 0.000 0.300 8 F C 2.265 178.081 175.800 0.028 0.000 1.090 8 F CA 0.860 58.887 58.000 0.045 0.000 1.293 8 F CB -0.313 38.605 39.000 -0.136 0.000 1.013 8 F HN 0.107 nan 8.300 nan 0.000 0.486 9 W N 0.519 121.967 121.300 0.248 0.000 2.358 9 W HA -0.154 4.506 4.660 0.001 0.000 0.303 9 W C 2.223 178.773 176.519 0.052 0.000 1.208 9 W CA 0.553 57.978 57.345 0.134 0.000 1.274 9 W CB -0.470 29.049 29.460 0.098 0.000 1.138 9 W HN -0.062 nan 8.180 nan 0.000 0.515 10 L N -0.290 121.091 121.223 0.264 0.000 2.079 10 L HA -0.151 4.189 4.340 0.001 0.000 0.210 10 L C 2.652 179.516 176.870 -0.009 0.000 1.081 10 L CA 1.478 56.385 54.840 0.111 0.000 0.752 10 L CB -1.448 40.653 42.059 0.069 0.000 0.896 10 L HN 0.143 nan 8.230 nan 0.000 0.433 11 G N -0.537 108.186 108.800 -0.128 0.000 2.418 11 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 11 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 11 G C 1.779 176.408 174.900 -0.451 0.000 1.158 11 G CA 0.768 45.523 45.100 -0.576 0.000 0.771 11 G HN 0.464 nan 8.290 nan 0.000 0.545 12 A N 0.714 123.460 122.820 -0.122 0.000 1.902 12 A HA 0.043 4.364 4.320 0.001 0.000 0.217 12 A C 2.407 180.039 177.584 0.079 0.000 1.181 12 A CA 1.302 53.380 52.037 0.069 0.000 0.623 12 A CB -0.352 18.787 19.000 0.232 0.000 0.818 12 A HN 0.381 nan 8.150 nan 0.000 0.443 13 I N -0.458 120.175 120.570 0.106 0.000 2.202 13 I HA -0.185 3.986 4.170 0.001 0.000 0.242 13 I C 2.723 178.852 176.117 0.020 0.000 1.091 13 I CA 1.114 62.460 61.300 0.076 0.000 1.368 13 I CB -0.644 37.404 38.000 0.080 0.000 1.058 13 I HN 0.401 nan 8.210 nan 0.000 0.410 14 G N 0.858 109.648 108.800 -0.016 0.000 2.418 14 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 14 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 14 G C 1.646 176.516 174.900 -0.050 0.000 1.158 14 G CA 0.518 45.599 45.100 -0.031 0.000 0.771 14 G HN 0.112 nan 8.290 nan 0.000 0.545 15 M N 0.242 119.801 119.600 -0.068 0.000 2.117 15 M HA 0.102 4.583 4.480 0.001 0.000 0.262 15 M C 2.656 178.946 176.300 -0.016 0.000 1.065 15 M CA 0.863 56.140 55.300 -0.038 0.000 1.114 15 M CB -1.189 31.405 32.600 -0.011 0.000 1.361 15 M HN 0.194 nan 8.290 nan 0.000 0.408 16 L N -0.770 120.457 121.223 0.008 0.000 2.046 16 L HA -0.180 4.160 4.340 0.001 0.000 0.208 16 L C 2.520 179.384 176.870 -0.010 0.000 1.077 16 L CA 0.769 55.621 54.840 0.021 0.000 0.747 16 L CB -0.766 41.322 42.059 0.048 0.000 0.896 16 L HN 0.064 nan 8.230 nan 0.000 0.432 17 V N 0.157 120.060 119.914 -0.018 0.000 2.343 17 V HA -0.204 3.917 4.120 0.001 0.000 0.247 17 V C 2.607 178.639 176.094 -0.104 0.000 1.051 17 V CA 1.965 64.253 62.300 -0.021 0.000 1.036 17 V CB -1.199 30.637 31.823 0.022 0.000 0.654 17 V HN 0.572 nan 8.190 nan 0.000 0.451 18 G N -0.212 108.457 108.800 -0.218 0.000 2.433 18 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 18 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 18 G C 1.690 176.156 174.900 -0.724 0.000 1.186 18 G CA 1.559 46.256 45.100 -0.671 0.000 0.779 18 G HN 0.465 nan 8.290 nan 0.000 0.543 19 T N 1.658 116.087 114.554 -0.208 0.000 2.665 19 T HA -0.127 4.223 4.350 0.001 0.000 0.268 19 T C 2.428 177.152 174.700 0.041 0.000 1.035 19 T CA 1.294 63.401 62.100 0.012 0.000 1.151 19 T CB -0.315 68.593 68.868 0.066 0.000 0.862 19 T HN 0.161 nan 8.240 nan 0.000 0.438 20 L N 0.669 121.900 121.223 0.013 0.000 2.046 20 L HA -0.083 4.257 4.340 0.001 0.000 0.208 20 L C 3.075 180.029 176.870 0.140 0.000 1.077 20 L CA 1.278 56.167 54.840 0.083 0.000 0.747 20 L CB -0.697 41.389 42.059 0.045 0.000 0.896 20 L HN 0.262 nan 8.230 nan 0.000 0.432 21 A N -0.252 122.589 122.820 0.035 0.000 1.930 21 A HA -0.148 4.172 4.320 0.001 0.000 0.217 21 A C 2.118 179.898 177.584 0.326 0.000 1.175 21 A CA 1.247 53.376 52.037 0.153 0.000 0.627 21 A CB -0.772 18.311 19.000 0.139 0.000 0.815 21 A HN 0.363 nan 8.150 nan 0.000 0.443 22 F N -0.186 119.952 119.950 0.313 0.000 2.206 22 F HA -0.061 4.467 4.527 0.001 0.000 0.298 22 F C 2.797 178.800 175.800 0.339 0.000 1.090 22 F CA 0.378 58.578 58.000 0.334 0.000 1.323 22 F CB -0.055 39.080 39.000 0.225 0.000 1.028 22 F HN 0.300 nan 8.300 nan 0.000 0.492 23 A N 0.357 123.430 122.820 0.421 0.000 1.929 23 A HA -0.198 4.123 4.320 0.001 0.000 0.216 23 A C 2.061 179.786 177.584 0.235 0.000 1.176 23 A CA 0.901 53.115 52.037 0.294 0.000 0.628 23 A CB -1.198 17.945 19.000 0.239 0.000 0.816 23 A HN 0.684 nan 8.150 nan 0.000 0.444 24 W N 0.806 122.189 121.300 0.138 0.000 2.378 24 W HA -0.120 4.540 4.660 0.001 0.000 0.313 24 W C 2.262 178.830 176.519 0.081 0.000 1.197 24 W CA 1.818 59.217 57.345 0.090 0.000 1.304 24 W CB -0.348 29.159 29.460 0.079 0.000 1.148 24 W HN 0.401 nan 8.180 nan 0.000 0.494 25 A N 0.796 123.780 122.820 0.273 0.000 2.024 25 A HA -0.096 4.225 4.320 0.001 0.000 0.220 25 A C 2.050 179.489 177.584 -0.241 0.000 1.164 25 A CA 1.858 53.996 52.037 0.168 0.000 0.643 25 A CB -1.454 17.843 19.000 0.494 0.000 0.806 25 A HN 0.357 nan 8.150 nan 0.000 0.451 26 G N -0.231 108.413 108.800 -0.260 0.000 3.262 26 G HA2 0.118 4.078 3.960 0.001 0.000 0.228 26 G HA3 0.118 4.078 3.960 0.001 0.000 0.228 26 G C 1.301 175.957 174.900 -0.407 0.000 1.197 26 G CA 0.398 45.107 45.100 -0.652 0.000 0.819 26 G HN 0.775 nan 8.290 nan 0.000 0.531 27 R N -0.321 119.924 120.500 -0.425 0.000 2.082 27 R HA -0.009 4.332 4.340 0.001 0.000 0.234 27 R C 1.873 177.984 176.300 -0.315 0.000 1.136 27 R CA 1.836 57.675 56.100 -0.435 0.000 0.935 27 R CB -1.130 28.730 30.300 -0.733 0.000 0.842 27 R HN 0.236 nan 8.270 nan 0.000 0.430 28 D N 1.278 121.496 120.400 -0.304 0.000 2.096 28 D HA 0.255 4.895 4.640 0.001 0.000 0.214 28 D C 0.874 177.064 176.300 -0.183 0.000 0.974 28 D CA 1.348 55.226 54.000 -0.203 0.000 0.890 28 D CB -0.668 40.036 40.800 -0.160 0.000 1.016 28 D HN 0.774 nan 8.370 nan 0.000 0.447 29 A N -1.019 121.670 122.820 -0.219 0.000 1.442 29 A HA 0.354 4.675 4.320 0.001 0.000 0.220 29 A C 1.090 178.652 177.584 -0.037 0.000 1.100 29 A CA 0.898 52.845 52.037 -0.149 0.000 0.549 29 A CB -1.725 17.160 19.000 -0.192 0.000 1.361 29 A HN 1.781 nan 8.150 nan 0.000 0.179 30 G N 1.185 109.994 108.800 0.014 0.000 2.744 30 G HA2 0.594 4.555 3.960 0.001 0.000 0.257 30 G HA3 0.594 4.555 3.960 0.001 0.000 0.257 30 G C 0.982 175.903 174.900 0.034 0.000 1.244 30 G CA 0.255 45.370 45.100 0.024 0.000 0.916 30 G HN 2.447 nan 8.290 nan 0.000 0.564 31 S N -0.950 114.767 115.700 0.027 0.000 3.324 31 S HA 0.512 4.983 4.470 0.001 0.000 0.229 31 S C 1.121 175.743 174.600 0.037 0.000 1.417 31 S CA 0.449 58.664 58.200 0.026 0.000 1.211 31 S CB -0.441 62.768 63.200 0.015 0.000 1.157 31 S HN 1.771 nan 8.310 nan 0.000 0.491 32 G N -1.337 107.499 108.800 0.059 0.000 4.258 32 G HA2 0.353 4.313 3.960 0.001 0.000 0.208 32 G HA3 0.353 4.313 3.960 0.001 0.000 0.208 32 G C 0.459 175.434 174.900 0.124 0.000 0.777 32 G CA 0.881 46.021 45.100 0.067 0.000 0.836 32 G HN 0.642 nan 8.290 nan 0.000 0.499 33 E N 0.631 120.929 120.200 0.162 0.000 2.476 33 E HA 0.362 4.712 4.350 0.001 0.000 0.196 33 E C 1.772 178.594 176.600 0.369 0.000 1.029 33 E CA 0.586 57.156 56.400 0.283 0.000 0.896 33 E CB -0.104 29.724 29.700 0.213 0.000 1.012 33 E HN 0.429 nan 8.360 nan 0.000 0.475 34 R N -0.165 120.478 120.500 0.238 0.000 2.093 34 R HA -0.070 4.271 4.340 0.001 0.000 0.224 34 R C 2.872 179.313 176.300 0.236 0.000 1.101 34 R CA 1.463 57.706 56.100 0.238 0.000 0.979 34 R CB -0.277 30.092 30.300 0.115 0.000 0.877 34 R HN 0.386 nan 8.270 nan 0.000 0.441 35 R N 0.179 120.746 120.500 0.111 0.000 2.139 35 R HA -0.197 4.143 4.340 0.001 0.000 0.243 35 R C 1.925 178.212 176.300 -0.022 0.000 1.145 35 R CA 2.016 58.120 56.100 0.007 0.000 0.976 35 R CB -1.784 28.436 30.300 -0.134 0.000 0.866 35 R HN 0.441 nan 8.270 nan 0.000 0.449 36 Y N -0.655 119.648 120.300 0.006 0.000 2.133 36 Y HA -0.164 4.387 4.550 0.001 0.000 0.287 36 Y C 2.427 178.386 175.900 0.098 0.000 1.134 36 Y CA 1.843 59.892 58.100 -0.086 0.000 1.133 36 Y CB -0.563 37.713 38.460 -0.306 0.000 0.987 36 Y HN 0.326 nan 8.280 nan 0.000 0.502 37 Y N -0.869 119.613 120.300 0.304 0.000 2.165 37 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 37 Y C 2.464 178.486 175.900 0.203 0.000 1.155 37 Y CA 1.429 59.668 58.100 0.232 0.000 1.164 37 Y CB -0.967 37.606 38.460 0.189 0.000 0.978 37 Y HN -0.107 nan 8.280 nan 0.000 0.513 38 V N -0.899 119.206 119.914 0.318 0.000 2.490 38 V HA -0.292 3.829 4.120 0.001 0.000 0.250 38 V C 2.088 178.305 176.094 0.204 0.000 1.061 38 V CA 2.305 64.740 62.300 0.225 0.000 1.064 38 V CB -1.061 30.860 31.823 0.164 0.000 0.670 38 V HN 0.457 nan 8.190 nan 0.000 0.461 39 T N 0.331 115.025 114.554 0.233 0.000 2.812 39 T HA -0.032 4.318 4.350 0.001 0.000 0.264 39 T C 1.896 176.713 174.700 0.195 0.000 1.042 39 T CA 1.232 63.483 62.100 0.252 0.000 1.140 39 T CB -0.221 68.881 68.868 0.390 0.000 0.870 39 T HN 0.297 nan 8.240 nan 0.000 0.445 40 L N 0.710 122.031 121.223 0.163 0.000 2.083 40 L HA -0.064 4.277 4.340 0.001 0.000 0.209 40 L C 2.640 179.618 176.870 0.181 0.000 1.083 40 L CA 0.831 55.658 54.840 -0.021 0.000 0.752 40 L CB -0.637 41.178 42.059 -0.407 0.000 0.899 40 L HN 0.147 nan 8.230 nan 0.000 0.433 41 V N 0.124 120.194 119.914 0.259 0.000 2.358 41 V HA -0.187 3.934 4.120 0.001 0.000 0.246 41 V C 2.597 178.808 176.094 0.194 0.000 1.047 41 V CA 1.996 64.468 62.300 0.285 0.000 1.035 41 V CB -1.051 30.926 31.823 0.257 0.000 0.658 41 V HN 0.558 nan 8.190 nan 0.000 0.452 42 G N -0.287 108.604 108.800 0.152 0.000 2.402 42 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 42 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 42 G C 1.574 176.530 174.900 0.094 0.000 1.162 42 G CA 0.960 46.125 45.100 0.108 0.000 0.777 42 G HN 0.454 nan 8.290 nan 0.000 0.539 43 I N 1.726 122.352 120.570 0.093 0.000 2.069 43 I HA -0.265 3.905 4.170 0.001 0.000 0.237 43 I C 3.219 179.385 176.117 0.081 0.000 1.053 43 I CA 1.928 63.264 61.300 0.061 0.000 1.311 43 I CB -0.326 37.678 38.000 0.007 0.000 1.030 43 I HN 0.351 nan 8.210 nan 0.000 0.398 44 S N 0.552 116.329 115.700 0.129 0.000 2.423 44 S HA -0.051 4.420 4.470 0.001 0.000 0.231 44 S C 2.072 176.735 174.600 0.105 0.000 1.014 44 S CA 0.796 59.073 58.200 0.129 0.000 0.965 44 S CB -1.000 62.313 63.200 0.188 0.000 0.785 44 S HN 0.522 nan 8.310 nan 0.000 0.495 45 G N 2.179 111.046 108.800 0.112 0.000 2.404 45 G HA2 -0.022 3.938 3.960 0.001 0.000 0.215 45 G HA3 -0.022 3.938 3.960 0.001 0.000 0.215 45 G C 1.389 176.330 174.900 0.068 0.000 1.174 45 G CA 0.863 46.017 45.100 0.091 0.000 0.780 45 G HN 0.545 nan 8.290 nan 0.000 0.537 46 I N 1.435 122.040 120.570 0.058 0.000 2.179 46 I HA -0.185 3.986 4.170 0.001 0.000 0.242 46 I C 3.326 179.461 176.117 0.029 0.000 1.088 46 I CA 1.016 62.334 61.300 0.031 0.000 1.357 46 I CB -0.283 37.729 38.000 0.020 0.000 1.051 46 I HN 0.243 nan 8.210 nan 0.000 0.409 47 A N 0.846 123.705 122.820 0.064 0.000 1.908 47 A HA -0.222 4.098 4.320 0.001 0.000 0.218 47 A C 2.549 180.249 177.584 0.193 0.000 1.181 47 A CA 2.043 54.156 52.037 0.127 0.000 0.627 47 A CB -0.872 18.231 19.000 0.172 0.000 0.818 47 A HN 0.459 nan 8.150 nan 0.000 0.445 48 A N -0.491 122.405 122.820 0.127 0.000 1.865 48 A HA -0.052 4.268 4.320 0.001 0.000 0.217 48 A C 2.255 179.896 177.584 0.096 0.000 1.191 48 A CA 1.988 54.096 52.037 0.118 0.000 0.623 48 A CB -1.149 17.901 19.000 0.084 0.000 0.826 48 A HN 0.451 nan 8.150 nan 0.000 0.444 49 V N 0.001 119.944 119.914 0.049 0.000 2.255 49 V HA -0.309 3.812 4.120 0.001 0.000 0.247 49 V C 3.090 179.149 176.094 -0.058 0.000 1.051 49 V CA 2.207 64.511 62.300 0.005 0.000 1.018 49 V CB -1.467 30.354 31.823 -0.003 0.000 0.641 49 V HN 0.651 nan 8.190 nan 0.000 0.445 50 A N -1.273 121.488 122.820 -0.097 0.000 1.917 50 A HA -0.287 4.034 4.320 0.001 0.000 0.219 50 A C 2.089 179.448 177.584 -0.376 0.000 1.182 50 A CA 2.342 54.230 52.037 -0.248 0.000 0.633 50 A CB -0.841 17.969 19.000 -0.316 0.000 0.819 50 A HN 0.615 nan 8.150 nan 0.000 0.448 51 Y N -0.780 119.366 120.300 -0.257 0.000 2.220 51 Y HA -0.118 4.433 4.550 0.001 0.000 0.291 51 Y C 2.633 178.308 175.900 -0.375 0.000 1.129 51 Y CA 1.405 59.310 58.100 -0.324 0.000 1.161 51 Y CB -0.207 38.158 38.460 -0.159 0.000 0.997 51 Y HN 0.105 nan 8.280 nan 0.000 0.522 52 V N -1.050 118.794 119.914 -0.116 0.000 2.343 52 V HA -0.287 3.833 4.120 0.001 0.000 0.247 52 V C 2.171 178.073 176.094 -0.319 0.000 1.051 52 V CA 1.640 63.782 62.300 -0.263 0.000 1.036 52 V CB -0.789 31.021 31.823 -0.022 0.000 0.654 52 V HN 0.224 nan 8.190 nan 0.000 0.451 53 V N -0.481 119.304 119.914 -0.214 0.000 2.287 53 V HA -0.361 3.759 4.120 0.001 0.000 0.248 53 V C 2.367 178.335 176.094 -0.209 0.000 1.053 53 V CA 2.548 64.742 62.300 -0.177 0.000 1.027 53 V CB -0.596 31.139 31.823 -0.147 0.000 0.646 53 V HN 0.465 nan 8.190 nan 0.000 0.447 54 M N -0.417 118.959 119.600 -0.373 0.000 2.175 54 M HA -0.121 4.360 4.480 0.001 0.000 0.264 54 M C 2.380 178.570 176.300 -0.184 0.000 1.063 54 M CA 1.901 56.943 55.300 -0.430 0.000 1.119 54 M CB -0.571 31.184 32.600 -1.407 0.000 1.377 54 M HN 0.416 nan 8.290 nan 0.000 0.415 55 A N 0.580 123.157 122.820 -0.405 0.000 1.902 55 A HA -0.110 4.210 4.320 0.001 0.000 0.217 55 A C 1.886 179.275 177.584 -0.325 0.000 1.181 55 A CA 1.265 52.996 52.037 -0.511 0.000 0.623 55 A CB -0.933 17.114 19.000 -1.588 0.000 0.818 55 A HN 0.487 nan 8.150 nan 0.000 0.443 56 L N -0.359 120.697 121.223 -0.278 0.000 2.737 56 L HA 0.125 4.466 4.340 0.001 0.000 0.246 56 L C 1.555 178.356 176.870 -0.114 0.000 1.153 56 L CA 0.387 55.172 54.840 -0.092 0.000 0.920 56 L CB -0.776 41.253 42.059 -0.049 0.000 1.090 56 L HN 0.613 nan 8.230 nan 0.000 0.430 57 G N 0.040 108.757 108.800 -0.137 0.000 2.179 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.257 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.257 57 G C 0.149 174.749 174.900 -0.500 0.000 1.010 57 G CA 0.281 45.061 45.100 -0.534 0.000 0.736 57 G HN 0.195 nan 8.290 nan 0.000 0.513 58 V N -0.779 119.069 119.914 -0.111 0.000 2.713 58 V HA 0.805 4.926 4.120 0.001 0.000 0.307 58 V C 1.675 177.902 176.094 0.221 0.000 1.052 58 V CA 0.516 62.810 62.300 -0.010 0.000 0.967 58 V CB 1.340 33.148 31.823 -0.025 0.000 1.019 58 V HN 1.850 nan 8.190 nan 0.000 0.459 59 G N 1.763 110.676 108.800 0.188 0.000 2.147 59 G HA2 -0.221 3.739 3.960 0.001 0.000 0.244 59 G HA3 -0.221 3.739 3.960 0.001 0.000 0.244 59 G C -0.471 174.648 174.900 0.364 0.000 1.005 59 G CA -0.130 45.098 45.100 0.213 0.000 0.713 59 G HN 0.626 nan 8.290 nan 0.000 0.515 60 W N 0.511 121.833 121.300 0.037 0.000 2.360 60 W HA 0.592 5.252 4.660 0.001 0.000 0.344 60 W C 0.232 176.724 176.519 -0.045 0.000 1.025 60 W CA -1.338 56.027 57.345 0.032 0.000 1.480 60 W CB 0.501 30.026 29.460 0.108 0.000 1.350 60 W HN 0.110 nan 8.180 nan 0.000 0.382 61 V N 6.203 126.165 119.914 0.080 0.000 2.406 61 V HA 0.263 4.384 4.120 0.001 0.000 0.272 61 V C -1.934 174.138 176.094 -0.037 0.000 1.043 61 V CA -2.194 60.120 62.300 0.023 0.000 0.915 61 V CB 1.077 32.907 31.823 0.012 0.000 0.988 61 V HN 0.164 nan 8.190 nan 0.000 0.466 62 P HA 0.298 nan 4.420 nan 0.000 0.282 62 P C -0.886 176.382 177.300 -0.052 0.000 1.274 62 P CA -0.032 63.048 63.100 -0.034 0.000 0.770 62 P CB 0.890 32.586 31.700 -0.007 0.000 0.867 63 V N 3.487 123.356 119.914 -0.075 0.000 2.482 63 V HA 0.599 4.719 4.120 0.001 0.000 0.295 63 V C 0.654 176.705 176.094 -0.072 0.000 1.026 63 V CA 0.138 62.391 62.300 -0.077 0.000 0.856 63 V CB 0.618 32.380 31.823 -0.102 0.000 1.001 63 V HN 0.883 nan 8.190 nan 0.000 0.424 64 A N 4.903 127.691 122.820 -0.054 0.000 5.295 64 A HA -0.260 4.060 4.320 0.001 0.000 0.313 64 A C 0.876 178.435 177.584 -0.042 0.000 1.912 64 A CA 1.661 53.671 52.037 -0.045 0.000 0.714 64 A CB -1.187 17.783 19.000 -0.051 0.000 1.319 64 A HN 0.803 nan 8.150 nan 0.000 0.375 65 E N 1.096 121.269 120.200 -0.045 0.000 2.585 65 E HA 0.215 4.565 4.350 0.001 0.000 0.206 65 E C 0.525 177.094 176.600 -0.052 0.000 1.007 65 E CA 0.347 56.724 56.400 -0.038 0.000 1.028 65 E CB 0.155 29.838 29.700 -0.029 0.000 1.087 65 E HN 0.609 nan 8.360 nan 0.000 0.455 66 R N -1.092 119.362 120.500 -0.076 0.000 2.987 66 R HA 0.597 4.938 4.340 0.001 0.000 0.248 66 R C -0.575 175.644 176.300 -0.134 0.000 1.264 66 R CA -0.727 55.308 56.100 -0.108 0.000 1.026 66 R CB 1.060 31.274 30.300 -0.144 0.000 1.286 66 R HN -0.256 nan 8.270 nan 0.000 0.483 67 T N 0.720 115.144 114.554 -0.217 0.000 2.841 67 T HA 0.438 4.789 4.350 0.001 0.000 0.283 67 T C -0.972 173.394 174.700 -0.557 0.000 1.000 67 T CA -0.622 61.278 62.100 -0.333 0.000 0.977 67 T CB 1.813 70.460 68.868 -0.369 0.000 0.979 67 T HN 0.305 nan 8.240 nan 0.000 0.446 68 V N 3.852 123.483 119.914 -0.473 0.000 2.409 68 V HA 0.413 4.533 4.120 0.001 0.000 0.291 68 V C -0.894 174.955 176.094 -0.408 0.000 1.020 68 V CA -0.876 61.191 62.300 -0.389 0.000 0.848 68 V CB 0.858 32.603 31.823 -0.131 0.000 0.990 68 V HN 0.813 nan 8.190 nan 0.000 0.430 69 F N 3.812 123.741 119.950 -0.035 0.000 2.515 69 F HA 0.428 4.956 4.527 0.001 0.000 0.353 69 F C 1.471 177.213 175.800 -0.097 0.000 1.213 69 F CA -0.275 57.611 58.000 -0.189 0.000 1.194 69 F CB 0.325 39.102 39.000 -0.373 0.000 1.488 69 F HN 0.616 nan 8.300 nan 0.000 0.619 70 A N 4.307 127.188 122.820 0.101 0.000 1.892 70 A HA -0.150 4.171 4.320 0.001 0.000 0.218 70 A C -0.167 177.329 177.584 -0.147 0.000 1.188 70 A CA 1.543 53.630 52.037 0.084 0.000 0.631 70 A CB -1.580 17.508 19.000 0.147 0.000 0.822 70 A HN 0.476 nan 8.150 nan 0.000 0.447 71 P HA -0.223 nan 4.420 nan 0.000 0.216 71 P C 1.736 178.729 177.300 -0.511 0.000 1.153 71 P CA 1.645 64.556 63.100 -0.314 0.000 0.858 71 P CB -0.194 31.308 31.700 -0.331 0.000 0.789 72 R N -0.822 119.283 120.500 -0.658 0.000 2.096 72 R HA -0.215 4.125 4.340 0.001 0.000 0.240 72 R C 1.999 177.516 176.300 -1.305 0.000 1.139 72 R CA 1.857 57.313 56.100 -1.073 0.000 0.952 72 R CB -1.143 28.473 30.300 -1.139 0.000 0.854 72 R HN 0.168 nan 8.270 nan 0.000 0.436 73 Y N 0.670 120.430 120.300 -0.900 0.000 2.242 73 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 73 Y C 2.372 177.883 175.900 -0.649 0.000 1.137 73 Y CA 0.746 58.352 58.100 -0.824 0.000 1.181 73 Y CB -0.026 37.699 38.460 -1.225 0.000 0.989 73 Y HN 0.067 nan 8.280 nan 0.000 0.527 74 I N 0.198 120.481 120.570 -0.479 0.000 2.179 74 I HA -0.292 3.879 4.170 0.001 0.000 0.242 74 I C 2.170 178.165 176.117 -0.204 0.000 1.088 74 I CA 1.774 62.906 61.300 -0.280 0.000 1.357 74 I CB -1.288 36.588 38.000 -0.206 0.000 1.051 74 I HN 0.266 nan 8.210 nan 0.000 0.409 75 D N 0.589 120.818 120.400 -0.286 0.000 2.108 75 D HA -0.267 4.374 4.640 0.001 0.000 0.190 75 D C 2.121 178.394 176.300 -0.046 0.000 0.995 75 D CA 1.794 55.674 54.000 -0.199 0.000 0.834 75 D CB -0.206 40.399 40.800 -0.325 0.000 0.967 75 D HN 0.234 nan 8.370 nan 0.000 0.446 76 W N 0.627 121.784 121.300 -0.238 0.000 2.321 76 W HA -0.085 4.575 4.660 0.000 0.000 0.306 76 W C 2.515 178.926 176.519 -0.180 0.000 1.217 76 W CA 0.377 57.568 57.345 -0.256 0.000 1.257 76 W CB -1.200 28.062 29.460 -0.329 0.000 1.145 76 W HN 0.177 nan 8.180 nan 0.000 0.509 77 I N -0.397 120.229 120.570 0.094 0.000 2.454 77 I HA -0.287 3.884 4.170 0.001 0.000 0.254 77 I C 2.153 178.293 176.117 0.038 0.000 1.156 77 I CA 1.114 62.450 61.300 0.061 0.000 1.433 77 I CB -0.492 37.537 38.000 0.048 0.000 1.082 77 I HN -0.102 nan 8.210 nan 0.000 0.432 78 L N -0.561 120.674 121.223 0.021 0.000 2.316 78 L HA -0.026 4.314 4.340 0.001 0.000 0.207 78 L C 2.662 179.548 176.870 0.026 0.000 1.070 78 L CA 1.202 56.051 54.840 0.016 0.000 0.820 78 L CB -0.582 41.476 42.059 -0.001 0.000 0.992 78 L HN 0.312 nan 8.230 nan 0.000 0.466 79 T N -4.100 110.472 114.554 0.030 0.000 2.978 79 T HA -0.111 4.240 4.350 0.001 0.000 0.262 79 T C 1.918 176.629 174.700 0.018 0.000 1.063 79 T CA 1.137 63.253 62.100 0.026 0.000 1.140 79 T CB -0.602 68.283 68.868 0.029 0.000 0.886 79 T HN 0.356 nan 8.240 nan 0.000 0.470 80 T N 0.736 115.284 114.554 -0.009 0.000 2.788 80 T HA 0.018 4.369 4.350 0.001 0.000 0.268 80 T C -0.085 174.722 174.700 0.178 0.000 1.044 80 T CA 0.946 63.062 62.100 0.027 0.000 1.139 80 T CB -1.599 67.172 68.868 -0.162 0.000 0.867 80 T HN 0.364 nan 8.240 nan 0.000 0.454 81 P HA 0.053 nan 4.420 nan 0.000 0.219 81 P C 1.789 179.203 177.300 0.190 0.000 1.150 81 P CA 0.720 63.912 63.100 0.152 0.000 0.814 81 P CB -0.233 31.521 31.700 0.089 0.000 0.787 82 L N -0.916 120.398 121.223 0.152 0.000 2.083 82 L HA -0.126 4.215 4.340 0.001 0.000 0.209 82 L C 2.790 179.820 176.870 0.267 0.000 1.083 82 L CA 1.245 56.210 54.840 0.209 0.000 0.752 82 L CB -0.746 41.391 42.059 0.130 0.000 0.899 82 L HN -0.125 nan 8.230 nan 0.000 0.433 83 I N -0.949 119.706 120.570 0.143 0.000 2.179 83 I HA -0.255 3.916 4.170 0.001 0.000 0.242 83 I C 2.449 178.689 176.117 0.206 0.000 1.088 83 I CA 0.996 62.315 61.300 0.032 0.000 1.357 83 I CB -0.238 37.723 38.000 -0.065 0.000 1.051 83 I HN -0.008 nan 8.210 nan 0.000 0.409 84 V N 0.312 120.368 119.914 0.236 0.000 2.295 84 V HA -0.334 3.787 4.120 0.001 0.000 0.246 84 V C 2.331 178.638 176.094 0.355 0.000 1.049 84 V CA 2.083 64.521 62.300 0.229 0.000 1.024 84 V CB -0.881 31.069 31.823 0.212 0.000 0.648 84 V HN 0.435 nan 8.190 nan 0.000 0.447 85 Y N 0.309 120.792 120.300 0.305 0.000 2.165 85 Y HA -0.309 4.242 4.550 0.001 0.000 0.286 85 Y C 2.220 178.358 175.900 0.397 0.000 1.155 85 Y CA 1.711 60.056 58.100 0.408 0.000 1.164 85 Y CB -0.606 37.951 38.460 0.163 0.000 0.978 85 Y HN 0.267 nan 8.280 nan 0.000 0.513 86 F N -0.020 119.967 119.950 0.061 0.000 2.102 86 F HA -0.236 4.292 4.527 0.001 0.000 0.298 86 F C 1.990 177.876 175.800 0.143 0.000 1.105 86 F CA 1.820 59.833 58.000 0.022 0.000 1.239 86 F CB -0.344 38.791 39.000 0.224 0.000 0.991 86 F HN 0.040 nan 8.300 nan 0.000 0.474 87 L N -0.361 121.181 121.223 0.530 0.000 2.141 87 L HA -0.110 4.230 4.340 0.001 0.000 0.209 87 L C 2.727 179.717 176.870 0.201 0.000 1.094 87 L CA 1.117 56.231 54.840 0.456 0.000 0.763 87 L CB -1.328 40.964 42.059 0.390 0.000 0.908 87 L HN 0.320 nan 8.230 nan 0.000 0.437 88 G N -0.247 108.577 108.800 0.040 0.000 2.408 88 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 88 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 88 G C 1.525 176.293 174.900 -0.220 0.000 1.150 88 G CA 0.233 45.105 45.100 -0.380 0.000 0.776 88 G HN 0.111 nan 8.290 nan 0.000 0.542 89 L N -0.194 121.021 121.223 -0.013 0.000 2.056 89 L HA 0.129 4.470 4.340 0.001 0.000 0.207 89 L C 2.616 179.478 176.870 -0.013 0.000 1.078 89 L CA 0.955 55.735 54.840 -0.100 0.000 0.749 89 L CB -0.595 41.096 42.059 -0.614 0.000 0.901 89 L HN 0.163 nan 8.230 nan 0.000 0.433 90 L N -0.738 120.514 121.223 0.049 0.000 2.056 90 L HA -0.058 4.283 4.340 0.001 0.000 0.207 90 L C 2.395 179.229 176.870 -0.061 0.000 1.078 90 L CA 1.935 56.826 54.840 0.086 0.000 0.749 90 L CB -0.899 41.289 42.059 0.215 0.000 0.901 90 L HN 0.231 nan 8.230 nan 0.000 0.433 91 A N -1.071 121.623 122.820 -0.210 0.000 2.119 91 A HA 0.302 4.623 4.320 0.001 0.000 0.216 91 A C 1.506 178.919 177.584 -0.286 0.000 1.152 91 A CA 0.715 52.473 52.037 -0.465 0.000 0.708 91 A CB -0.941 17.625 19.000 -0.724 0.000 0.805 91 A HN 0.730 nan 8.150 nan 0.000 0.460 92 G N -0.549 108.142 108.800 -0.183 0.000 2.326 92 G HA2 -0.178 3.783 3.960 0.001 0.000 0.286 92 G HA3 -0.178 3.783 3.960 0.001 0.000 0.286 92 G C -0.139 174.680 174.900 -0.135 0.000 1.096 92 G CA 0.250 45.283 45.100 -0.111 0.000 1.003 92 G HN 0.429 nan 8.290 nan 0.000 0.503 93 L N 0.153 121.240 121.223 -0.228 0.000 2.421 93 L HA 0.542 4.883 4.340 0.001 0.000 0.263 93 L C 0.711 177.584 176.870 0.005 0.000 1.122 93 L CA -0.698 53.982 54.840 -0.266 0.000 0.804 93 L CB 0.717 42.348 42.059 -0.712 0.000 1.150 93 L HN 0.524 nan 8.230 nan 0.000 0.457 94 D N -0.835 119.589 120.400 0.041 0.000 2.268 94 D HA 0.217 4.858 4.640 0.001 0.000 0.249 94 D C 0.733 177.175 176.300 0.237 0.000 1.008 94 D CA -0.712 53.370 54.000 0.137 0.000 0.939 94 D CB 1.317 42.156 40.800 0.065 0.000 1.170 94 D HN 0.337 nan 8.370 nan 0.000 0.468 95 S N 0.285 116.120 115.700 0.226 0.000 2.393 95 S HA -0.307 4.163 4.470 0.001 0.000 0.234 95 S C 1.881 176.585 174.600 0.173 0.000 1.064 95 S CA 1.668 59.990 58.200 0.203 0.000 1.088 95 S CB -0.417 62.837 63.200 0.090 0.000 0.939 95 S HN 0.564 nan 8.310 nan 0.000 0.448 96 R N 1.379 121.943 120.500 0.108 0.000 2.094 96 R HA -0.117 4.223 4.340 0.001 0.000 0.239 96 R C 2.419 178.756 176.300 0.063 0.000 1.137 96 R CA 1.976 58.120 56.100 0.073 0.000 0.943 96 R CB -1.623 28.709 30.300 0.054 0.000 0.850 96 R HN 0.637 nan 8.270 nan 0.000 0.433 97 E N 1.331 121.561 120.200 0.051 0.000 2.072 97 E HA -0.102 4.248 4.350 0.001 0.000 0.191 97 E C 2.053 178.632 176.600 -0.036 0.000 0.985 97 E CA 1.258 57.649 56.400 -0.014 0.000 0.801 97 E CB -0.907 28.763 29.700 -0.050 0.000 0.750 97 E HN 0.434 nan 8.360 nan 0.000 0.452 98 F N 1.121 121.064 119.950 -0.011 0.000 2.091 98 F HA -0.076 4.452 4.527 0.001 0.000 0.299 98 F C 2.811 178.599 175.800 -0.021 0.000 1.103 98 F CA 1.511 59.515 58.000 0.007 0.000 1.228 98 F CB -0.439 38.590 39.000 0.048 0.000 0.984 98 F HN 0.372 nan 8.300 nan 0.000 0.477 99 G N 0.288 109.197 108.800 0.182 0.000 2.491 99 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 99 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 99 G C 1.663 176.565 174.900 0.003 0.000 1.180 99 G CA 1.333 46.478 45.100 0.076 0.000 0.774 99 G HN 0.373 nan 8.290 nan 0.000 0.562 100 I N 1.061 121.589 120.570 -0.071 0.000 2.179 100 I HA -0.199 3.972 4.170 0.001 0.000 0.242 100 I C 2.997 178.971 176.117 -0.238 0.000 1.088 100 I CA 1.445 62.633 61.300 -0.188 0.000 1.357 100 I CB -0.352 37.441 38.000 -0.345 0.000 1.051 100 I HN 0.219 nan 8.210 nan 0.000 0.409 101 V N -0.975 118.790 119.914 -0.249 0.000 2.427 101 V HA -0.181 3.940 4.120 0.001 0.000 0.248 101 V C 2.320 178.407 176.094 -0.013 0.000 1.051 101 V CA 1.310 63.508 62.300 -0.170 0.000 1.048 101 V CB -0.715 31.029 31.823 -0.132 0.000 0.666 101 V HN 0.247 nan 8.190 nan 0.000 0.456 102 I N 2.518 123.119 120.570 0.051 0.000 2.315 102 I HA -0.171 3.999 4.170 0.001 0.000 0.248 102 I C 2.928 179.076 176.117 0.052 0.000 1.117 102 I CA 2.337 63.690 61.300 0.089 0.000 1.404 102 I CB -1.615 36.453 38.000 0.112 0.000 1.071 102 I HN 0.669 nan 8.210 nan 0.000 0.419 103 T N -0.591 113.975 114.554 0.019 0.000 2.812 103 T HA -0.082 4.269 4.350 0.001 0.000 0.264 103 T C 2.099 176.811 174.700 0.020 0.000 1.042 103 T CA 0.785 62.894 62.100 0.015 0.000 1.140 103 T CB -0.711 68.157 68.868 0.000 0.000 0.870 103 T HN 0.237 nan 8.240 nan 0.000 0.445 104 L N 1.528 122.752 121.223 0.003 0.000 2.042 104 L HA -0.112 4.228 4.340 0.001 0.000 0.210 104 L C 2.921 179.834 176.870 0.072 0.000 1.076 104 L CA 1.996 56.851 54.840 0.025 0.000 0.749 104 L CB -0.887 41.174 42.059 0.003 0.000 0.893 104 L HN 0.408 nan 8.230 nan 0.000 0.432 105 N N -0.491 118.265 118.700 0.094 0.000 2.043 105 N HA -0.191 4.550 4.740 0.001 0.000 0.193 105 N C 1.668 177.239 175.510 0.103 0.000 1.037 105 N CA 2.197 55.337 53.050 0.150 0.000 0.851 105 N CB -0.057 38.536 38.487 0.176 0.000 1.027 105 N HN 0.124 nan 8.380 nan 0.000 0.422 106 T N -0.382 114.218 114.554 0.078 0.000 2.720 106 T HA -0.097 4.253 4.350 0.001 0.000 0.268 106 T C 1.937 176.671 174.700 0.057 0.000 1.037 106 T CA 1.236 63.374 62.100 0.064 0.000 1.144 106 T CB -0.438 68.462 68.868 0.052 0.000 0.864 106 T HN 0.045 nan 8.240 nan 0.000 0.444 107 V N 1.212 121.154 119.914 0.045 0.000 2.343 107 V HA -0.166 3.954 4.120 0.001 0.000 0.247 107 V C 2.658 178.764 176.094 0.021 0.000 1.051 107 V CA 1.336 63.655 62.300 0.031 0.000 1.036 107 V CB -0.704 31.133 31.823 0.022 0.000 0.654 107 V HN 0.323 nan 8.190 nan 0.000 0.451 108 V N -0.502 119.431 119.914 0.030 0.000 2.255 108 V HA -0.321 3.800 4.120 0.001 0.000 0.247 108 V C 2.497 178.580 176.094 -0.018 0.000 1.051 108 V CA 2.178 64.474 62.300 -0.008 0.000 1.018 108 V CB -0.623 31.222 31.823 0.036 0.000 0.641 108 V HN 0.414 nan 8.190 nan 0.000 0.445 109 M N -0.810 118.807 119.600 0.028 0.000 2.132 109 M HA -0.065 4.415 4.480 0.001 0.000 0.263 109 M C 2.197 178.606 176.300 0.182 0.000 1.065 109 M CA 1.714 57.072 55.300 0.097 0.000 1.122 109 M CB -1.226 31.427 32.600 0.089 0.000 1.365 109 M HN 0.266 nan 8.290 nan 0.000 0.411 110 L N -0.321 120.984 121.223 0.137 0.000 2.093 110 L HA -0.135 4.206 4.340 0.001 0.000 0.208 110 L C 2.722 179.662 176.870 0.116 0.000 1.085 110 L CA 1.035 55.970 54.840 0.159 0.000 0.755 110 L CB -0.960 41.158 42.059 0.097 0.000 0.904 110 L HN 0.258 nan 8.230 nan 0.000 0.435 111 A N 0.417 123.268 122.820 0.052 0.000 1.898 111 A HA -0.095 4.225 4.320 0.001 0.000 0.216 111 A C 2.408 179.990 177.584 -0.005 0.000 1.181 111 A CA 1.664 53.698 52.037 -0.005 0.000 0.620 111 A CB -1.164 17.800 19.000 -0.060 0.000 0.819 111 A HN 0.423 nan 8.150 nan 0.000 0.442 112 G N -1.234 107.580 108.800 0.022 0.000 2.402 112 G HA2 -0.178 3.782 3.960 0.001 0.000 0.216 112 G HA3 -0.178 3.782 3.960 0.001 0.000 0.216 112 G C 1.441 176.481 174.900 0.234 0.000 1.162 112 G CA 1.127 46.269 45.100 0.069 0.000 0.777 112 G HN 0.391 nan 8.290 nan 0.000 0.539 113 F N 2.680 122.627 119.950 -0.005 0.000 2.075 113 F HA 0.048 4.575 4.527 0.001 0.000 0.297 113 F C 2.791 178.437 175.800 -0.257 0.000 1.113 113 F CA 0.931 58.718 58.000 -0.356 0.000 1.218 113 F CB -0.898 38.040 39.000 -0.104 0.000 0.984 113 F HN 0.246 nan 8.300 nan 0.000 0.472 114 A N 0.229 122.979 122.820 -0.118 0.000 1.908 114 A HA -0.105 4.216 4.320 0.001 0.000 0.218 114 A C 2.551 180.075 177.584 -0.102 0.000 1.181 114 A CA 1.911 53.819 52.037 -0.215 0.000 0.627 114 A CB -1.763 17.164 19.000 -0.121 0.000 0.818 114 A HN 0.514 nan 8.150 nan 0.000 0.445 115 G N -0.682 108.128 108.800 0.017 0.000 2.422 115 G HA2 0.005 3.965 3.960 0.001 0.000 0.218 115 G HA3 0.005 3.965 3.960 0.001 0.000 0.218 115 G C 1.712 176.734 174.900 0.204 0.000 1.146 115 G CA 1.424 46.601 45.100 0.128 0.000 0.769 115 G HN 0.828 nan 8.290 nan 0.000 0.547 116 A N 0.450 123.402 122.820 0.220 0.000 1.930 116 A HA 0.078 4.399 4.320 0.001 0.000 0.217 116 A C 2.317 179.851 177.584 -0.083 0.000 1.175 116 A CA 1.702 53.793 52.037 0.089 0.000 0.627 116 A CB -0.254 18.740 19.000 -0.010 0.000 0.815 116 A HN 0.303 nan 8.150 nan 0.000 0.443 117 M N -0.273 119.235 119.600 -0.153 0.000 2.562 117 M HA 0.098 4.579 4.480 0.001 0.000 0.257 117 M C 0.317 176.538 176.300 -0.131 0.000 1.099 117 M CA 0.498 55.686 55.300 -0.186 0.000 1.099 117 M CB -0.700 31.703 32.600 -0.329 0.000 1.427 117 M HN 0.058 nan 8.290 nan 0.000 0.489 118 V N 3.760 123.619 119.914 -0.092 0.000 2.432 118 V HA 0.089 4.210 4.120 0.001 0.000 0.271 118 V C -1.118 174.944 176.094 -0.053 0.000 1.046 118 V CA -0.847 61.416 62.300 -0.062 0.000 0.945 118 V CB 1.060 32.864 31.823 -0.032 0.000 0.992 118 V HN 0.134 nan 8.190 nan 0.000 0.471 119 P HA -0.005 nan 4.420 nan 0.000 0.217 119 P C 0.862 178.150 177.300 -0.019 0.000 1.154 119 P CA 0.755 63.829 63.100 -0.044 0.000 0.841 119 P CB 0.337 32.013 31.700 -0.039 0.000 0.788 120 G N 0.349 109.148 108.800 -0.000 0.000 2.684 120 G HA2 0.141 4.101 3.960 0.001 0.000 0.255 120 G HA3 0.141 4.101 3.960 0.001 0.000 0.255 120 G C 1.073 176.015 174.900 0.071 0.000 1.219 120 G CA -0.468 44.650 45.100 0.029 0.000 0.901 120 G HN -0.066 nan 8.290 nan 0.000 0.548 121 I N 0.086 120.722 120.570 0.111 0.000 2.567 121 I HA -0.115 4.056 4.170 0.001 0.000 0.257 121 I C 2.409 178.668 176.117 0.237 0.000 1.184 121 I CA 0.987 62.414 61.300 0.213 0.000 1.451 121 I CB -1.133 36.954 38.000 0.144 0.000 1.089 121 I HN 0.553 nan 8.210 nan 0.000 0.441 122 E N 1.020 121.301 120.200 0.136 0.000 2.265 122 E HA -0.213 4.137 4.350 0.001 0.000 0.196 122 E C 2.020 178.701 176.600 0.135 0.000 0.996 122 E CA 0.690 57.162 56.400 0.120 0.000 0.832 122 E CB -0.591 29.149 29.700 0.067 0.000 0.756 122 E HN 0.592 nan 8.360 nan 0.000 0.491 123 R N 0.204 120.773 120.500 0.115 0.000 2.159 123 R HA -0.188 4.152 4.340 0.001 0.000 0.237 123 R C 1.334 177.711 176.300 0.129 0.000 1.131 123 R CA 1.388 57.538 56.100 0.083 0.000 0.982 123 R CB -0.796 29.517 30.300 0.022 0.000 0.868 123 R HN 0.250 nan 8.270 nan 0.000 0.453 124 Y N 1.265 121.674 120.300 0.182 0.000 2.352 124 Y HA -0.044 4.507 4.550 0.002 0.000 0.292 124 Y C 2.794 178.809 175.900 0.192 0.000 1.136 124 Y CA 1.110 59.335 58.100 0.209 0.000 1.227 124 Y CB -0.143 38.396 38.460 0.132 0.000 0.991 124 Y HN 0.278 nan 8.280 nan 0.000 0.545 125 A N -0.272 122.702 122.820 0.257 0.000 1.969 125 A HA -0.122 4.198 4.320 0.001 0.000 0.218 125 A C 2.138 179.784 177.584 0.103 0.000 1.169 125 A CA 1.268 53.400 52.037 0.158 0.000 0.635 125 A CB -0.802 18.263 19.000 0.108 0.000 0.810 125 A HN 0.496 nan 8.150 nan 0.000 0.445 126 L N -2.244 119.034 121.223 0.092 0.000 2.095 126 L HA -0.051 4.289 4.340 0.001 0.000 0.204 126 L C 2.402 179.250 176.870 -0.037 0.000 1.080 126 L CA 1.186 56.040 54.840 0.024 0.000 0.759 126 L CB -0.461 41.611 42.059 0.021 0.000 0.914 126 L HN 0.523 nan 8.230 nan 0.000 0.439 127 F N 1.003 120.845 119.950 -0.179 0.000 2.126 127 F HA -0.165 4.363 4.527 0.002 0.000 0.299 127 F C 2.169 177.854 175.800 -0.193 0.000 1.096 127 F CA 1.661 59.438 58.000 -0.371 0.000 1.255 127 F CB -0.600 38.112 39.000 -0.481 0.000 0.997 127 F HN -0.012 nan 8.300 nan 0.000 0.479 128 G N 0.369 109.154 108.800 -0.026 0.000 2.418 128 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 128 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 128 G C 1.579 176.389 174.900 -0.150 0.000 1.158 128 G CA 1.008 46.065 45.100 -0.072 0.000 0.771 128 G HN 0.448 nan 8.290 nan 0.000 0.545 129 M N 1.554 121.092 119.600 -0.103 0.000 2.065 129 M HA 0.069 4.550 4.480 0.001 0.000 0.259 129 M C 2.503 178.728 176.300 -0.124 0.000 1.069 129 M CA 2.230 57.482 55.300 -0.081 0.000 1.110 129 M CB -0.839 31.732 32.600 -0.049 0.000 1.328 129 M HN 0.120 nan 8.290 nan 0.000 0.405 130 G N -0.917 107.755 108.800 -0.213 0.000 2.418 130 G HA2 -0.126 3.834 3.960 0.001 0.000 0.217 130 G HA3 -0.126 3.834 3.960 0.001 0.000 0.217 130 G C 1.562 176.327 174.900 -0.224 0.000 1.158 130 G CA 1.072 46.037 45.100 -0.224 0.000 0.771 130 G HN 0.704 nan 8.290 nan 0.000 0.545 131 A N 0.081 122.655 122.820 -0.411 0.000 1.902 131 A HA 0.048 4.369 4.320 0.001 0.000 0.217 131 A C 2.611 180.173 177.584 -0.037 0.000 1.181 131 A CA 1.890 53.751 52.037 -0.294 0.000 0.623 131 A CB -0.684 18.022 19.000 -0.490 0.000 0.818 131 A HN 0.264 nan 8.150 nan 0.000 0.443 132 V N -0.291 119.586 119.914 -0.061 0.000 2.358 132 V HA -0.218 3.902 4.120 0.001 0.000 0.246 132 V C 3.041 179.151 176.094 0.027 0.000 1.047 132 V CA 1.883 64.180 62.300 -0.005 0.000 1.035 132 V CB -1.077 30.737 31.823 -0.014 0.000 0.658 132 V HN 0.620 nan 8.190 nan 0.000 0.452 133 A N -0.637 122.200 122.820 0.028 0.000 1.933 133 A HA -0.227 4.093 4.320 0.001 0.000 0.218 133 A C 2.090 179.744 177.584 0.117 0.000 1.175 133 A CA 1.829 53.901 52.037 0.057 0.000 0.628 133 A CB -0.679 18.346 19.000 0.042 0.000 0.814 133 A HN 0.527 nan 8.150 nan 0.000 0.444 134 F N 0.668 120.607 119.950 -0.018 0.000 2.171 134 F HA -0.111 4.417 4.527 0.001 0.000 0.300 134 F C 1.833 177.666 175.800 0.054 0.000 1.090 134 F CA 1.337 59.352 58.000 0.024 0.000 1.293 134 F CB -0.327 38.669 39.000 -0.007 0.000 1.013 134 F HN 0.143 nan 8.300 nan 0.000 0.486 135 L N -0.295 120.893 121.223 -0.059 0.000 2.046 135 L HA -0.155 4.186 4.340 0.001 0.000 0.208 135 L C 2.804 179.643 176.870 -0.052 0.000 1.077 135 L CA 1.410 56.181 54.840 -0.116 0.000 0.747 135 L CB -1.613 40.443 42.059 -0.006 0.000 0.896 135 L HN 0.318 nan 8.230 nan 0.000 0.432 136 G N 0.120 108.939 108.800 0.032 0.000 2.418 136 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 136 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 136 G C 1.563 176.597 174.900 0.223 0.000 1.158 136 G CA 0.780 45.974 45.100 0.158 0.000 0.771 136 G HN 0.209 nan 8.290 nan 0.000 0.545 137 L N 0.971 122.228 121.223 0.056 0.000 1.989 137 L HA -0.054 4.286 4.340 0.001 0.000 0.211 137 L C 2.960 179.782 176.870 -0.080 0.000 1.071 137 L CA 1.603 56.448 54.840 0.007 0.000 0.749 137 L CB -0.734 41.320 42.059 -0.009 0.000 0.890 137 L HN 0.093 nan 8.230 nan 0.000 0.431 138 V N -0.769 118.971 119.914 -0.289 0.000 2.332 138 V HA -0.344 3.777 4.120 0.001 0.000 0.248 138 V C 2.331 178.355 176.094 -0.116 0.000 1.055 138 V CA 2.050 64.172 62.300 -0.296 0.000 1.038 138 V CB -1.189 30.371 31.823 -0.437 0.000 0.651 138 V HN 0.669 nan 8.190 nan 0.000 0.450 139 Y N 0.311 120.541 120.300 -0.117 0.000 2.128 139 Y HA -0.315 4.235 4.550 0.001 0.000 0.284 139 Y C 2.364 178.188 175.900 -0.127 0.000 1.154 139 Y CA 1.750 59.784 58.100 -0.110 0.000 1.149 139 Y CB -0.710 37.687 38.460 -0.105 0.000 0.976 139 Y HN 0.303 nan 8.280 nan 0.000 0.505 140 Y N -0.137 119.948 120.300 -0.360 0.000 2.293 140 Y HA -0.209 4.342 4.550 0.001 0.000 0.291 140 Y C 2.419 178.142 175.900 -0.295 0.000 1.137 140 Y CA 1.678 59.538 58.100 -0.400 0.000 1.202 140 Y CB -0.430 37.936 38.460 -0.158 0.000 0.990 140 Y HN 0.151 nan 8.280 nan 0.000 0.537 141 L N -0.805 120.373 121.223 -0.076 0.000 2.027 141 L HA -0.167 4.173 4.340 0.001 0.000 0.206 141 L C 2.302 179.152 176.870 -0.035 0.000 1.074 141 L CA 1.464 56.283 54.840 -0.034 0.000 0.745 141 L CB -0.718 41.276 42.059 -0.107 0.000 0.898 141 L HN 0.227 nan 8.230 nan 0.000 0.433 142 V N -3.951 115.885 119.914 -0.130 0.000 3.406 142 V HA 0.253 4.373 4.120 0.001 0.000 0.263 142 V C 1.499 177.495 176.094 -0.164 0.000 1.172 142 V CA 0.893 63.128 62.300 -0.108 0.000 1.140 142 V CB -0.420 31.346 31.823 -0.095 0.000 0.784 142 V HN 0.299 nan 8.190 nan 0.000 0.467 143 G N 0.308 108.903 108.800 -0.341 0.000 2.601 143 G HA2 0.284 4.245 3.960 0.001 0.000 0.214 143 G HA3 0.284 4.245 3.960 0.001 0.000 0.214 143 G C -0.938 173.748 174.900 -0.357 0.000 2.067 143 G CA 0.445 45.306 45.100 -0.400 0.000 0.774 143 G HN 0.372 nan 8.290 nan 0.000 0.729 144 P HA -0.108 nan 4.420 nan 0.000 0.216 144 P C 2.148 179.319 177.300 -0.216 0.000 1.154 144 P CA 1.601 64.507 63.100 -0.323 0.000 0.865 144 P CB -0.026 31.425 31.700 -0.416 0.000 0.789 145 M N -2.214 117.269 119.600 -0.195 0.000 2.254 145 M HA -0.096 4.384 4.480 0.001 0.000 0.265 145 M C 1.894 177.991 176.300 -0.339 0.000 1.066 145 M CA 1.612 56.778 55.300 -0.223 0.000 1.123 145 M CB -0.968 31.565 32.600 -0.111 0.000 1.388 145 M HN -0.057 nan 8.290 nan 0.000 0.425 146 T N 0.261 114.718 114.554 -0.162 0.000 2.777 146 T HA -0.119 4.231 4.350 0.001 0.000 0.266 146 T C 1.546 176.158 174.700 -0.148 0.000 1.040 146 T CA 1.306 63.358 62.100 -0.079 0.000 1.141 146 T CB -0.216 68.678 68.868 0.043 0.000 0.868 146 T HN 0.447 nan 8.240 nan 0.000 0.444 147 E N 0.984 121.098 120.200 -0.143 0.000 2.085 147 E HA -0.132 4.218 4.350 0.001 0.000 0.194 147 E C 2.433 178.950 176.600 -0.139 0.000 0.994 147 E CA 1.290 57.618 56.400 -0.121 0.000 0.801 147 E CB -0.192 29.440 29.700 -0.114 0.000 0.743 147 E HN 0.341 nan 8.360 nan 0.000 0.453 148 S N 0.299 115.889 115.700 -0.183 0.000 2.368 148 S HA -0.138 4.332 4.470 0.001 0.000 0.225 148 S C 2.064 176.536 174.600 -0.214 0.000 1.030 148 S CA 1.104 59.191 58.200 -0.187 0.000 0.999 148 S CB -0.135 62.934 63.200 -0.217 0.000 0.844 148 S HN 0.327 nan 8.310 nan 0.000 0.459 149 A N 0.455 123.087 122.820 -0.313 0.000 2.067 149 A HA 0.081 4.401 4.320 0.001 0.000 0.219 149 A C 2.259 179.752 177.584 -0.153 0.000 1.158 149 A CA 1.535 53.387 52.037 -0.308 0.000 0.661 149 A CB -0.800 17.875 19.000 -0.542 0.000 0.801 149 A HN 0.545 nan 8.150 nan 0.000 0.452 150 S N -0.038 115.590 115.700 -0.121 0.000 2.507 150 S HA -0.099 4.371 4.470 0.001 0.000 0.235 150 S C 1.768 176.331 174.600 -0.063 0.000 0.988 150 S CA 0.930 59.087 58.200 -0.071 0.000 0.944 150 S CB -0.150 63.013 63.200 -0.061 0.000 0.762 150 S HN 0.592 nan 8.310 nan 0.000 0.526 151 Q N 0.544 120.298 119.800 -0.077 0.000 2.398 151 Q HA 0.170 4.511 4.340 0.001 0.000 0.204 151 Q C 0.618 176.587 176.000 -0.052 0.000 0.932 151 Q CA 0.485 56.253 55.803 -0.060 0.000 0.916 151 Q CB 0.099 28.799 28.738 -0.063 0.000 1.024 151 Q HN 0.394 nan 8.270 nan 0.000 0.504 152 R N 1.055 121.519 120.500 -0.061 0.000 2.580 152 R HA 0.247 4.587 4.340 0.001 0.000 0.267 152 R C 0.837 177.116 176.300 -0.035 0.000 1.125 152 R CA -0.142 55.929 56.100 -0.048 0.000 1.188 152 R CB -0.111 30.154 30.300 -0.057 0.000 1.155 152 R HN 0.124 nan 8.270 nan 0.000 0.586 153 S N -0.649 115.034 115.700 -0.029 0.000 2.580 153 S HA -0.085 4.386 4.470 0.001 0.000 0.261 153 S C 1.446 176.035 174.600 -0.020 0.000 1.366 153 S CA 0.204 58.391 58.200 -0.022 0.000 0.996 153 S CB 0.742 63.930 63.200 -0.020 0.000 0.902 153 S HN 0.593 nan 8.310 nan 0.000 0.566 154 S N 1.639 117.330 115.700 -0.016 0.000 2.365 154 S HA -0.076 4.394 4.470 0.001 0.000 0.225 154 S C 1.980 176.574 174.600 -0.011 0.000 1.039 154 S CA 1.785 59.977 58.200 -0.012 0.000 1.033 154 S CB -1.506 61.688 63.200 -0.011 0.000 0.887 154 S HN 0.986 nan 8.310 nan 0.000 0.447 155 G N 1.527 110.319 108.800 -0.014 0.000 2.402 155 G HA2 -0.064 3.897 3.960 0.001 0.000 0.216 155 G HA3 -0.064 3.897 3.960 0.001 0.000 0.216 155 G C 1.378 176.266 174.900 -0.019 0.000 1.162 155 G CA 0.809 45.899 45.100 -0.017 0.000 0.777 155 G HN 0.505 nan 8.290 nan 0.000 0.539 156 I N 0.902 121.458 120.570 -0.024 0.000 2.286 156 I HA -0.077 4.094 4.170 0.001 0.000 0.248 156 I C 2.565 178.692 176.117 0.016 0.000 1.115 156 I CA 0.966 62.251 61.300 -0.026 0.000 1.392 156 I CB -0.806 37.171 38.000 -0.039 0.000 1.065 156 I HN 0.090 nan 8.210 nan 0.000 0.418 157 K N 1.163 121.572 120.400 0.015 0.000 2.097 157 K HA -0.103 4.217 4.320 0.001 0.000 0.206 157 K C 2.208 178.849 176.600 0.069 0.000 1.049 157 K CA 1.347 57.662 56.287 0.046 0.000 0.933 157 K CB -0.096 32.411 32.500 0.012 0.000 0.717 157 K HN 0.212 nan 8.250 nan 0.000 0.442 158 S N 1.245 116.959 115.700 0.023 0.000 2.368 158 S HA -0.125 4.345 4.470 0.001 0.000 0.224 158 S C 1.775 176.365 174.600 -0.016 0.000 1.029 158 S CA 0.878 59.078 58.200 0.002 0.000 0.988 158 S CB -0.198 62.995 63.200 -0.011 0.000 0.838 158 S HN 0.237 nan 8.310 nan 0.000 0.462 159 L N 0.916 122.130 121.223 -0.016 0.000 2.017 159 L HA -0.061 4.279 4.340 0.001 0.000 0.208 159 L C 2.015 178.854 176.870 -0.051 0.000 1.073 159 L CA 1.800 56.611 54.840 -0.049 0.000 0.745 159 L CB -1.079 40.949 42.059 -0.052 0.000 0.894 159 L HN 0.365 nan 8.230 nan 0.000 0.432 160 Y N -0.541 119.720 120.300 -0.065 0.000 2.114 160 Y HA -0.261 4.289 4.550 0.001 0.000 0.282 160 Y C 2.335 178.200 175.900 -0.058 0.000 1.165 160 Y CA 2.307 60.378 58.100 -0.048 0.000 1.148 160 Y CB -0.666 37.768 38.460 -0.044 0.000 0.972 160 Y HN 0.023 nan 8.280 nan 0.000 0.504 161 V N 0.728 120.552 119.914 -0.151 0.000 2.407 161 V HA -0.293 3.827 4.120 0.001 0.000 0.248 161 V C 2.514 178.472 176.094 -0.226 0.000 1.055 161 V CA 2.225 64.402 62.300 -0.204 0.000 1.049 161 V CB -0.737 31.062 31.823 -0.039 0.000 0.662 161 V HN 0.356 nan 8.190 nan 0.000 0.455 162 R N -0.001 120.394 120.500 -0.175 0.000 2.073 162 R HA -0.104 4.236 4.340 0.001 0.000 0.234 162 R C 2.197 178.372 176.300 -0.209 0.000 1.134 162 R CA 1.694 57.701 56.100 -0.154 0.000 0.952 162 R CB -0.320 29.905 30.300 -0.124 0.000 0.850 162 R HN 0.447 nan 8.270 nan 0.000 0.433 163 L N 0.072 121.115 121.223 -0.301 0.000 2.156 163 L HA -0.059 4.282 4.340 0.001 0.000 0.208 163 L C 2.828 179.546 176.870 -0.254 0.000 1.095 163 L CA 1.104 55.733 54.840 -0.352 0.000 0.770 163 L CB -0.493 41.241 42.059 -0.541 0.000 0.914 163 L HN 0.277 nan 8.230 nan 0.000 0.439 164 R N 0.616 120.859 120.500 -0.428 0.000 2.073 164 R HA -0.168 4.172 4.340 0.001 0.000 0.234 164 R C 2.047 178.202 176.300 -0.242 0.000 1.134 164 R CA 1.788 57.626 56.100 -0.437 0.000 0.952 164 R CB -0.094 29.789 30.300 -0.695 0.000 0.850 164 R HN 0.401 nan 8.270 nan 0.000 0.433 165 N N 1.046 119.634 118.700 -0.186 0.000 2.142 165 N HA -0.178 4.563 4.740 0.001 0.000 0.186 165 N C 1.736 177.222 175.510 -0.039 0.000 1.023 165 N CA 0.898 53.891 53.050 -0.095 0.000 0.852 165 N CB -0.440 38.004 38.487 -0.072 0.000 0.998 165 N HN 0.168 nan 8.380 nan 0.000 0.424 166 L N 1.239 122.442 121.223 -0.034 0.000 1.989 166 L HA -0.155 4.186 4.340 0.001 0.000 0.211 166 L C 1.968 178.897 176.870 0.098 0.000 1.071 166 L CA 1.785 56.654 54.840 0.049 0.000 0.749 166 L CB -1.167 40.927 42.059 0.057 0.000 0.890 166 L HN 0.096 nan 8.230 nan 0.000 0.431 167 T N -1.123 113.441 114.554 0.018 0.000 2.674 167 T HA -0.167 4.184 4.350 0.001 0.000 0.265 167 T C 1.943 176.509 174.700 -0.224 0.000 1.039 167 T CA 1.733 63.730 62.100 -0.171 0.000 1.150 167 T CB -0.479 68.135 68.868 -0.424 0.000 0.864 167 T HN 0.201 nan 8.240 nan 0.000 0.427 168 V N 1.304 121.124 119.914 -0.156 0.000 2.287 168 V HA -0.156 3.965 4.120 0.001 0.000 0.248 168 V C 2.401 178.601 176.094 0.176 0.000 1.053 168 V CA 1.601 63.890 62.300 -0.019 0.000 1.027 168 V CB -0.611 31.170 31.823 -0.070 0.000 0.646 168 V HN 0.456 nan 8.190 nan 0.000 0.447 169 I N -0.684 119.968 120.570 0.137 0.000 2.202 169 I HA -0.232 3.938 4.170 0.001 0.000 0.242 169 I C 2.286 178.555 176.117 0.252 0.000 1.091 169 I CA 1.548 62.951 61.300 0.172 0.000 1.368 169 I CB -0.280 37.786 38.000 0.111 0.000 1.058 169 I HN 0.232 nan 8.210 nan 0.000 0.410 170 L N -1.064 120.337 121.223 0.296 0.000 2.109 170 L HA -0.175 4.166 4.340 0.001 0.000 0.207 170 L C 2.387 179.583 176.870 0.542 0.000 1.086 170 L CA 1.179 56.241 54.840 0.370 0.000 0.760 170 L CB -0.587 41.691 42.059 0.364 0.000 0.910 170 L HN 0.360 nan 8.230 nan 0.000 0.437 171 W N 0.164 121.610 121.300 0.243 0.000 2.402 171 W HA -0.072 4.588 4.660 0.001 0.000 0.286 171 W C 2.646 179.220 176.519 0.091 0.000 1.221 171 W CA 0.900 58.328 57.345 0.137 0.000 1.257 171 W CB -0.699 28.822 29.460 0.101 0.000 1.120 171 W HN 0.081 nan 8.180 nan 0.000 0.551 172 A N -0.287 122.847 122.820 0.523 0.000 2.121 172 A HA -0.097 4.224 4.320 0.001 0.000 0.218 172 A C 1.867 179.737 177.584 0.476 0.000 1.154 172 A CA 1.263 53.595 52.037 0.492 0.000 0.679 172 A CB -0.761 18.551 19.000 0.520 0.000 0.795 172 A HN 0.303 nan 8.150 nan 0.000 0.458 173 I N -2.465 118.335 120.570 0.384 0.000 2.584 173 I HA -0.139 4.031 4.170 0.001 0.000 0.255 173 I C 2.089 178.398 176.117 0.320 0.000 1.145 173 I CA 0.607 62.106 61.300 0.332 0.000 1.462 173 I CB -0.377 37.715 38.000 0.152 0.000 1.102 173 I HN 0.310 nan 8.210 nan 0.000 0.433 174 Y N 1.882 122.232 120.300 0.084 0.000 2.081 174 Y HA -0.194 4.357 4.550 0.001 0.000 0.280 174 Y C -0.068 175.897 175.900 0.108 0.000 1.163 174 Y CA 1.960 60.058 58.100 -0.004 0.000 1.135 174 Y CB -2.270 36.002 38.460 -0.314 0.000 0.970 174 Y HN 0.204 nan 8.280 nan 0.000 0.498 175 P HA -0.216 nan 4.420 nan 0.000 0.216 175 P C 1.305 178.740 177.300 0.225 0.000 1.150 175 P CA 1.763 64.972 63.100 0.181 0.000 0.837 175 P CB -0.325 31.321 31.700 -0.090 0.000 0.786 176 F N -0.295 119.811 119.950 0.259 0.000 2.186 176 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 176 F C 2.587 178.502 175.800 0.192 0.000 1.090 176 F CA 1.001 59.129 58.000 0.214 0.000 1.307 176 F CB -1.117 37.974 39.000 0.151 0.000 1.019 176 F HN -0.208 nan 8.300 nan 0.000 0.489 177 I N -1.997 118.780 120.570 0.347 0.000 2.439 177 I HA -0.258 3.913 4.170 0.001 0.000 0.251 177 I C 2.230 178.504 176.117 0.262 0.000 1.139 177 I CA 0.952 62.394 61.300 0.237 0.000 1.438 177 I CB -0.397 37.695 38.000 0.153 0.000 1.085 177 I HN 0.285 nan 8.210 nan 0.000 0.427 178 W N 1.094 122.482 121.300 0.147 0.000 2.381 178 W HA -0.202 4.458 4.660 0.001 0.000 0.301 178 W C 2.223 178.753 176.519 0.019 0.000 1.205 178 W CA 0.863 58.295 57.345 0.146 0.000 1.285 178 W CB 0.009 29.619 29.460 0.249 0.000 1.133 178 W HN -0.001 nan 8.180 nan 0.000 0.521 179 L N 0.478 121.934 121.223 0.388 0.000 2.141 179 L HA -0.067 4.274 4.340 0.001 0.000 0.209 179 L C 2.007 178.912 176.870 0.058 0.000 1.094 179 L CA 1.817 56.747 54.840 0.150 0.000 0.763 179 L CB -0.929 41.139 42.059 0.015 0.000 0.908 179 L HN 0.087 nan 8.230 nan 0.000 0.437 180 L N -1.764 119.510 121.223 0.085 0.000 2.477 180 L HA 0.221 4.562 4.340 0.001 0.000 0.220 180 L C 1.430 178.302 176.870 0.003 0.000 1.106 180 L CA 0.137 55.010 54.840 0.056 0.000 0.851 180 L CB -0.593 41.523 42.059 0.094 0.000 0.994 180 L HN 0.272 nan 8.230 nan 0.000 0.462 181 G N -0.046 108.738 108.800 -0.026 0.000 2.535 181 G HA2 0.184 4.144 3.960 0.001 0.000 0.282 181 G HA3 0.184 4.144 3.960 0.001 0.000 0.282 181 G C -1.928 172.873 174.900 -0.165 0.000 1.350 181 G CA -0.769 44.289 45.100 -0.069 0.000 1.039 181 G HN -0.115 nan 8.290 nan 0.000 0.509 182 P HA -0.097 nan 4.420 nan 0.000 0.216 182 P C -1.282 175.811 177.300 -0.345 0.000 1.154 182 P CA 1.787 64.766 63.100 -0.202 0.000 0.865 182 P CB -0.460 31.142 31.700 -0.163 0.000 0.789 183 P HA -0.107 nan 4.420 nan 0.000 0.218 183 P C 1.234 177.933 177.300 -1.003 0.000 1.148 183 P CA 1.845 64.365 63.100 -0.967 0.000 0.822 183 P CB -0.535 30.057 31.700 -1.846 0.000 0.784 184 G N -0.688 107.660 108.800 -0.752 0.000 3.387 184 G HA2 0.127 4.087 3.960 0.001 0.000 0.195 184 G HA3 0.127 4.087 3.960 0.001 0.000 0.195 184 G C 1.071 175.931 174.900 -0.066 0.000 1.853 184 G CA 0.364 45.253 45.100 -0.352 0.000 0.879 184 G HN 0.094 nan 8.290 nan 0.000 0.651 185 V N -1.917 118.012 119.914 0.025 0.000 3.380 185 V HA 0.411 4.531 4.120 0.001 0.000 0.268 185 V C 1.683 177.767 176.094 -0.016 0.000 1.168 185 V CA 0.775 63.094 62.300 0.032 0.000 1.156 185 V CB -0.849 30.997 31.823 0.038 0.000 0.785 185 V HN 1.983 nan 8.190 nan 0.000 0.487 186 A N -0.145 122.640 122.820 -0.058 0.000 2.687 186 A HA -0.236 4.085 4.320 0.001 0.000 0.299 186 A C 1.102 178.670 177.584 -0.027 0.000 1.497 186 A CA 1.371 53.372 52.037 -0.060 0.000 0.751 186 A CB -2.010 16.951 19.000 -0.065 0.000 1.048 186 A HN 0.761 nan 8.150 nan 0.000 0.464 187 L N -0.952 120.263 121.223 -0.012 0.000 2.071 187 L HA 0.206 4.546 4.340 0.001 0.000 0.201 187 L C 1.219 178.089 176.870 -0.000 0.000 1.076 187 L CA 1.030 55.871 54.840 0.001 0.000 0.755 187 L CB -0.086 41.983 42.059 0.016 0.000 0.915 187 L HN 0.619 nan 8.230 nan 0.000 0.445 188 L N 0.809 122.033 121.223 0.002 0.000 2.426 188 L HA 0.120 4.460 4.340 0.001 0.000 0.271 188 L C 0.655 177.520 176.870 -0.008 0.000 1.169 188 L CA -0.462 54.379 54.840 0.002 0.000 0.836 188 L CB 1.008 43.074 42.059 0.012 0.000 1.112 188 L HN 0.306 nan 8.230 nan 0.000 0.465 189 T N -0.505 114.045 114.554 -0.007 0.000 2.766 189 T HA 0.172 4.523 4.350 0.001 0.000 0.295 189 T C -1.893 172.803 174.700 -0.007 0.000 1.024 189 T CA -1.486 60.609 62.100 -0.008 0.000 1.018 189 T CB 0.971 69.835 68.868 -0.006 0.000 1.002 189 T HN 0.351 nan 8.240 nan 0.000 0.532 190 P HA -0.045 nan 4.420 nan 0.000 0.215 190 P C 1.707 178.991 177.300 -0.026 0.000 1.153 190 P CA 1.138 64.251 63.100 0.022 0.000 0.853 190 P CB -0.236 31.496 31.700 0.053 0.000 0.788 191 T N -0.846 113.679 114.554 -0.048 0.000 2.746 191 T HA -0.101 4.249 4.350 0.001 0.000 0.267 191 T C 1.827 176.481 174.700 -0.077 0.000 1.039 191 T CA 1.225 63.268 62.100 -0.094 0.000 1.142 191 T CB -0.998 67.831 68.868 -0.064 0.000 0.866 191 T HN -0.117 nan 8.240 nan 0.000 0.444 192 V N 2.062 121.952 119.914 -0.040 0.000 2.295 192 V HA -0.177 3.944 4.120 0.001 0.000 0.246 192 V C 2.501 178.583 176.094 -0.019 0.000 1.049 192 V CA 1.805 64.089 62.300 -0.027 0.000 1.024 192 V CB -0.563 31.253 31.823 -0.013 0.000 0.648 192 V HN 0.597 nan 8.190 nan 0.000 0.447 193 D N 0.215 120.610 120.400 -0.008 0.000 2.104 193 D HA -0.161 4.479 4.640 0.001 0.000 0.194 193 D C 2.074 178.381 176.300 0.011 0.000 0.994 193 D CA 1.854 55.865 54.000 0.018 0.000 0.830 193 D CB 0.157 40.979 40.800 0.036 0.000 0.959 193 D HN 0.315 nan 8.370 nan 0.000 0.452 194 V N 1.538 121.423 119.914 -0.050 0.000 2.358 194 V HA -0.187 3.933 4.120 0.001 0.000 0.246 194 V C 2.815 178.867 176.094 -0.070 0.000 1.047 194 V CA 1.648 63.877 62.300 -0.117 0.000 1.035 194 V CB -0.845 30.736 31.823 -0.403 0.000 0.658 194 V HN 0.294 nan 8.190 nan 0.000 0.452 195 A N 0.051 122.826 122.820 -0.074 0.000 1.883 195 A HA -0.195 4.125 4.320 0.001 0.000 0.217 195 A C 2.220 179.822 177.584 0.029 0.000 1.186 195 A CA 2.004 54.022 52.037 -0.031 0.000 0.624 195 A CB -0.589 18.389 19.000 -0.036 0.000 0.822 195 A HN 0.504 nan 8.150 nan 0.000 0.444 196 L N -0.854 120.382 121.223 0.022 0.000 2.017 196 L HA -0.166 4.174 4.340 0.001 0.000 0.208 196 L C 2.494 179.399 176.870 0.057 0.000 1.073 196 L CA 1.361 56.226 54.840 0.042 0.000 0.745 196 L CB -0.516 41.550 42.059 0.012 0.000 0.894 196 L HN 0.353 nan 8.230 nan 0.000 0.432 197 I N -0.962 119.634 120.570 0.043 0.000 2.394 197 I HA -0.234 3.936 4.170 0.001 0.000 0.251 197 I C 2.387 178.599 176.117 0.158 0.000 1.136 197 I CA 0.745 62.082 61.300 0.062 0.000 1.425 197 I CB -0.080 38.030 38.000 0.184 0.000 1.079 197 I HN 0.020 nan 8.210 nan 0.000 0.425 198 V N 0.148 120.157 119.914 0.159 0.000 2.358 198 V HA -0.312 3.808 4.120 0.001 0.000 0.246 198 V C 2.236 178.370 176.094 0.067 0.000 1.047 198 V CA 1.883 64.260 62.300 0.128 0.000 1.035 198 V CB -0.683 31.181 31.823 0.068 0.000 0.658 198 V HN 0.436 nan 8.190 nan 0.000 0.452 199 Y N 0.609 120.914 120.300 0.008 0.000 2.097 199 Y HA -0.245 4.306 4.550 0.001 0.000 0.282 199 Y C 2.220 178.138 175.900 0.030 0.000 1.152 199 Y CA 1.796 59.901 58.100 0.009 0.000 1.136 199 Y CB -0.410 38.049 38.460 -0.002 0.000 0.975 199 Y HN 0.140 nan 8.280 nan 0.000 0.498 200 L N -0.009 121.189 121.223 -0.041 0.000 2.042 200 L HA -0.270 4.070 4.340 0.001 0.000 0.210 200 L C 2.148 179.031 176.870 0.021 0.000 1.076 200 L CA 1.689 56.477 54.840 -0.088 0.000 0.749 200 L CB -0.648 41.250 42.059 -0.268 0.000 0.893 200 L HN 0.232 nan 8.230 nan 0.000 0.432 201 D N -0.112 120.359 120.400 0.118 0.000 2.117 201 D HA -0.135 4.505 4.640 0.001 0.000 0.197 201 D C 2.391 178.712 176.300 0.034 0.000 0.987 201 D CA 1.094 55.208 54.000 0.189 0.000 0.829 201 D CB -0.117 40.880 40.800 0.329 0.000 0.961 201 D HN 0.248 nan 8.370 nan 0.000 0.460 202 L N 0.060 121.238 121.223 -0.074 0.000 2.056 202 L HA -0.125 4.215 4.340 0.001 0.000 0.207 202 L C 2.438 179.242 176.870 -0.111 0.000 1.078 202 L CA 0.585 55.359 54.840 -0.109 0.000 0.749 202 L CB -0.235 41.740 42.059 -0.139 0.000 0.901 202 L HN -0.037 nan 8.230 nan 0.000 0.433 203 V N -0.391 119.392 119.914 -0.218 0.000 2.323 203 V HA -0.220 3.900 4.120 0.001 0.000 0.244 203 V C 2.674 178.786 176.094 0.031 0.000 1.041 203 V CA 2.182 64.398 62.300 -0.141 0.000 1.025 203 V CB -0.830 30.814 31.823 -0.299 0.000 0.656 203 V HN 0.640 nan 8.190 nan 0.000 0.451 204 T N -2.327 112.266 114.554 0.065 0.000 3.007 204 T HA -0.113 4.237 4.350 0.001 0.000 0.270 204 T C 1.595 176.320 174.700 0.042 0.000 1.107 204 T CA 1.238 63.431 62.100 0.156 0.000 1.118 204 T CB -0.032 68.963 68.868 0.211 0.000 0.889 204 T HN 0.472 nan 8.240 nan 0.000 0.506 205 K N 0.183 120.590 120.400 0.011 0.000 2.274 205 K HA 0.278 4.598 4.320 0.001 0.000 0.219 205 K C 2.316 178.941 176.600 0.042 0.000 1.058 205 K CA 0.571 56.835 56.287 -0.039 0.000 0.920 205 K CB -0.068 32.432 32.500 -0.000 0.000 1.124 205 K HN 0.066 nan 8.250 nan 0.000 0.464 206 V N 1.256 121.191 119.914 0.036 0.000 2.379 206 V HA -0.110 4.011 4.120 0.001 0.000 0.245 206 V C 2.310 178.353 176.094 -0.084 0.000 1.044 206 V CA 2.202 64.486 62.300 -0.026 0.000 1.036 206 V CB -0.836 30.880 31.823 -0.178 0.000 0.664 206 V HN 0.562 nan 8.190 nan 0.000 0.453 207 G N -0.669 108.158 108.800 0.044 0.000 2.418 207 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 207 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 207 G C 1.604 176.598 174.900 0.158 0.000 1.158 207 G CA 0.948 46.140 45.100 0.152 0.000 0.771 207 G HN 0.502 nan 8.290 nan 0.000 0.545 208 F N 2.139 122.056 119.950 -0.055 0.000 2.126 208 F HA -0.020 4.507 4.527 0.001 0.000 0.299 208 F C 2.541 178.199 175.800 -0.237 0.000 1.096 208 F CA 1.763 59.685 58.000 -0.131 0.000 1.255 208 F CB -0.171 38.737 39.000 -0.154 0.000 0.997 208 F HN 0.125 nan 8.300 nan 0.000 0.479 209 G N -0.594 108.222 108.800 0.026 0.000 2.422 209 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 209 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 209 G C 1.642 176.511 174.900 -0.053 0.000 1.140 209 G CA 0.626 45.473 45.100 -0.421 0.000 0.775 209 G HN 0.489 nan 8.290 nan 0.000 0.545 210 F N 0.245 120.345 119.950 0.251 0.000 2.259 210 F HA 0.119 4.647 4.527 0.001 0.000 0.298 210 F C 2.534 178.372 175.800 0.063 0.000 1.088 210 F CA 0.001 58.139 58.000 0.228 0.000 1.358 210 F CB -0.001 39.122 39.000 0.205 0.000 1.040 210 F HN 0.065 nan 8.300 nan 0.000 0.505 211 I N 0.022 120.683 120.570 0.153 0.000 2.252 211 I HA -0.295 3.875 4.170 0.001 0.000 0.245 211 I C 2.696 178.777 176.117 -0.059 0.000 1.102 211 I CA 1.100 62.406 61.300 0.009 0.000 1.385 211 I CB -0.550 37.394 38.000 -0.094 0.000 1.064 211 I HN 0.071 nan 8.210 nan 0.000 0.414 212 A N 0.980 123.704 122.820 -0.160 0.000 1.877 212 A HA -0.174 4.146 4.320 0.001 0.000 0.216 212 A C 2.292 179.850 177.584 -0.044 0.000 1.186 212 A CA 1.412 53.354 52.037 -0.158 0.000 0.620 212 A CB -0.880 17.975 19.000 -0.242 0.000 0.822 212 A HN 0.374 nan 8.150 nan 0.000 0.443 213 L N -0.543 120.712 121.223 0.054 0.000 2.042 213 L HA -0.218 4.123 4.340 0.001 0.000 0.210 213 L C 2.489 179.435 176.870 0.126 0.000 1.076 213 L CA 1.790 56.726 54.840 0.161 0.000 0.749 213 L CB -0.808 41.463 42.059 0.354 0.000 0.893 213 L HN 0.423 nan 8.230 nan 0.000 0.432 214 D N 0.389 120.852 120.400 0.105 0.000 2.106 214 D HA -0.212 4.429 4.640 0.001 0.000 0.191 214 D C 2.133 178.454 176.300 0.035 0.000 0.997 214 D CA 1.777 55.816 54.000 0.065 0.000 0.834 214 D CB 0.115 40.944 40.800 0.048 0.000 0.956 214 D HN 0.244 nan 8.370 nan 0.000 0.448 215 A N 0.614 123.438 122.820 0.006 0.000 1.908 215 A HA -0.020 4.300 4.320 0.001 0.000 0.218 215 A C 2.430 180.009 177.584 -0.008 0.000 1.181 215 A CA 2.721 54.748 52.037 -0.016 0.000 0.627 215 A CB -1.083 17.887 19.000 -0.050 0.000 0.818 215 A HN 0.347 nan 8.150 nan 0.000 0.445 216 A N -0.084 122.737 122.820 0.002 0.000 1.883 216 A HA 0.116 4.437 4.320 0.001 0.000 0.217 216 A C 2.555 180.171 177.584 0.054 0.000 1.186 216 A CA 2.362 54.414 52.037 0.025 0.000 0.624 216 A CB -1.199 17.846 19.000 0.075 0.000 0.822 216 A HN 1.145 nan 8.150 nan 0.000 0.444 217 A N -0.830 122.034 122.820 0.074 0.000 1.873 217 A HA -0.168 4.152 4.320 0.001 0.000 0.218 217 A C 2.340 179.948 177.584 0.040 0.000 1.193 217 A CA 2.650 54.728 52.037 0.068 0.000 0.629 217 A CB -1.561 17.483 19.000 0.073 0.000 0.826 217 A HN 0.468 nan 8.150 nan 0.000 0.447 218 T N -0.267 114.304 114.554 0.028 0.000 2.607 218 T HA 0.035 4.385 4.350 0.001 0.000 0.267 218 T C 1.492 176.199 174.700 0.011 0.000 1.049 218 T CA 1.766 63.876 62.100 0.016 0.000 1.162 218 T CB -1.474 67.399 68.868 0.008 0.000 0.863 218 T HN 0.753 nan 8.240 nan 0.000 0.424 219 L N 0.000 121.226 121.223 0.005 0.000 2.949 219 L HA 0.000 4.340 4.340 0.001 0.000 0.249 219 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 219 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502