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 1ahj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDGVHDLAGV QGFGKVPHTV DADIGPTFHA EWEHLPYSLM FAGVAELGAF DATA SEQUENCE SVDEVRYVVE RMEPRHYMMT PYYERYVIGV ATLMVEKGIL TQDELESLAG DATA SEQUENCE GPFPLSRPSE SEGRPAPVET TTFEVGQRVR VRDEYVPGHI RMPAYCRGRV DATA SEQUENCE GTISHRTTEK WPFPDAIGHG RNDAGEEPTY HVKFAAEELF GSDTDGGSVV DATA SEQUENCE VDLFEGYLEP AA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.129 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.754 32.600 0.257 0.000 1.302 2 D N 4.111 124.551 120.400 0.066 0.000 2.619 2 D HA 0.350 4.990 4.640 0.001 0.000 0.224 2 D C 0.296 176.569 176.300 -0.045 0.000 1.133 2 D CA 0.390 54.384 54.000 -0.011 0.000 1.017 2 D CB 0.674 41.494 40.800 0.033 0.000 1.077 2 D HN 0.712 nan 8.370 nan 0.000 0.503 3 G N -0.686 108.048 108.800 -0.112 0.000 2.552 3 G HA2 0.279 4.240 3.960 0.001 0.000 0.324 3 G HA3 0.279 4.240 3.960 0.001 0.000 0.324 3 G C 1.291 175.999 174.900 -0.320 0.000 1.217 3 G CA -0.523 44.509 45.100 -0.113 0.000 0.989 3 G HN 0.133 nan 8.290 nan 0.000 0.490 4 V N 1.177 120.949 119.914 -0.238 0.000 2.527 4 V HA -0.255 3.865 4.120 0.001 0.000 0.255 4 V C 2.585 178.468 176.094 -0.352 0.000 1.081 4 V CA 2.343 64.493 62.300 -0.250 0.000 1.092 4 V CB -1.167 30.539 31.823 -0.196 0.000 0.673 4 V HN 0.896 nan 8.190 nan 0.000 0.470 5 H N -0.515 118.278 119.070 -0.461 0.000 2.457 5 H HA -0.131 4.426 4.556 0.001 0.000 0.297 5 H C 0.934 176.229 175.328 -0.055 0.000 1.092 5 H CA 1.294 57.156 56.048 -0.311 0.000 1.309 5 H CB -0.374 29.237 29.762 -0.251 0.000 1.382 5 H HN 0.396 nan 8.280 nan 0.000 0.535 6 D N 1.124 121.133 120.400 -0.652 0.000 2.600 6 D HA 0.080 4.720 4.640 0.001 0.000 0.226 6 D C 1.201 177.452 176.300 -0.082 0.000 1.119 6 D CA -0.120 53.695 54.000 -0.308 0.000 1.051 6 D CB -0.322 40.249 40.800 -0.381 0.000 1.106 6 D HN 0.382 nan 8.370 nan 0.000 0.491 7 L N 0.828 122.055 121.223 0.006 0.000 2.313 7 L HA 0.102 4.442 4.340 0.001 0.000 0.214 7 L C 1.384 178.301 176.870 0.079 0.000 1.119 7 L CA 0.026 54.903 54.840 0.061 0.000 0.809 7 L CB -0.246 41.831 42.059 0.031 0.000 0.933 7 L HN 0.219 nan 8.230 nan 0.000 0.449 8 A N 0.803 123.689 122.820 0.110 0.000 2.524 8 A HA 0.321 4.642 4.320 0.001 0.000 0.271 8 A C 1.354 179.008 177.584 0.117 0.000 1.097 8 A CA 0.916 53.026 52.037 0.121 0.000 0.791 8 A CB -0.788 18.379 19.000 0.278 0.000 1.028 8 A HN 0.613 nan 8.150 nan 0.000 0.518 9 G N 1.457 110.239 108.800 -0.031 0.000 2.201 9 G HA2 -0.154 3.807 3.960 0.001 0.000 0.212 9 G HA3 -0.154 3.807 3.960 0.001 0.000 0.212 9 G C 0.216 175.085 174.900 -0.051 0.000 0.994 9 G CA -0.103 44.924 45.100 -0.121 0.000 0.644 9 G HN 1.295 nan 8.290 nan 0.000 0.508 10 V N 2.062 122.003 119.914 0.044 0.000 2.572 10 V HA 0.375 4.495 4.120 0.001 0.000 0.291 10 V C 0.703 176.846 176.094 0.081 0.000 1.039 10 V CA 0.376 62.731 62.300 0.092 0.000 1.055 10 V CB 1.370 33.325 31.823 0.220 0.000 0.969 10 V HN 0.470 nan 8.190 nan 0.000 0.482 11 Q N 2.495 122.296 119.800 0.001 0.000 2.235 11 Q HA 0.632 4.973 4.340 0.001 0.000 0.256 11 Q C 0.933 176.875 176.000 -0.097 0.000 0.951 11 Q CA 0.116 55.900 55.803 -0.032 0.000 0.890 11 Q CB 1.822 30.526 28.738 -0.057 0.000 1.279 11 Q HN 1.029 nan 8.270 nan 0.000 0.444 12 G N 1.079 109.824 108.800 -0.093 0.000 2.229 12 G HA2 -0.195 3.765 3.960 0.001 0.000 0.189 12 G HA3 -0.195 3.765 3.960 0.001 0.000 0.189 12 G C -0.434 174.340 174.900 -0.210 0.000 1.000 12 G CA -0.763 44.233 45.100 -0.174 0.000 0.663 12 G HN 0.449 nan 8.290 nan 0.000 0.493 13 F N 2.029 121.965 119.950 -0.024 0.000 2.418 13 F HA 0.559 5.087 4.527 0.001 0.000 0.341 13 F C 1.642 177.432 175.800 -0.017 0.000 1.120 13 F CA 0.769 58.760 58.000 -0.015 0.000 1.232 13 F CB 0.861 39.853 39.000 -0.013 0.000 1.175 13 F HN 0.187 nan 8.300 nan 0.000 0.569 14 G N 1.715 110.644 108.800 0.215 0.000 2.529 14 G HA2 0.250 4.210 3.960 0.001 0.000 0.277 14 G HA3 0.250 4.210 3.960 0.001 0.000 0.277 14 G C -0.739 174.217 174.900 0.093 0.000 1.383 14 G CA -0.797 44.370 45.100 0.111 0.000 1.050 14 G HN 0.686 nan 8.290 nan 0.000 0.526 15 K N -1.306 119.127 120.400 0.054 0.000 2.118 15 K HA 0.504 4.825 4.320 0.001 0.000 0.264 15 K C -0.548 176.071 176.600 0.031 0.000 1.000 15 K CA -0.845 55.463 56.287 0.035 0.000 0.929 15 K CB 1.659 34.172 32.500 0.021 0.000 1.021 15 K HN 0.097 nan 8.250 nan 0.000 0.463 16 V N 3.583 123.509 119.914 0.021 0.000 2.493 16 V HA 0.051 4.171 4.120 0.001 0.000 0.292 16 V C -1.565 174.552 176.094 0.040 0.000 1.016 16 V CA -1.141 61.169 62.300 0.018 0.000 1.097 16 V CB 0.016 31.848 31.823 0.015 0.000 0.947 16 V HN 0.856 nan 8.190 nan 0.000 0.479 17 P HA 0.188 nan 4.420 nan 0.000 0.249 17 P C -0.565 176.809 177.300 0.125 0.000 1.737 17 P CA 0.410 63.541 63.100 0.051 0.000 1.128 17 P CB -0.206 31.509 31.700 0.026 0.000 1.942 18 H N -0.327 118.730 119.070 -0.023 0.000 3.136 18 H HA 0.279 4.836 4.556 0.001 0.000 0.313 18 H C -1.174 174.143 175.328 -0.018 0.000 1.103 18 H CA -0.243 55.791 56.048 -0.022 0.000 1.437 18 H CB 0.714 30.459 29.762 -0.028 0.000 2.063 18 H HN -0.032 nan 8.280 nan 0.000 0.495 19 T N 3.969 118.161 114.554 -0.602 0.000 2.824 19 T HA 0.421 4.771 4.350 0.001 0.000 0.280 19 T C 0.094 174.420 174.700 -0.623 0.000 0.995 19 T CA -0.433 61.420 62.100 -0.413 0.000 1.009 19 T CB 1.232 69.959 68.868 -0.236 0.000 0.955 19 T HN 0.679 nan 8.240 nan 0.000 0.452 20 V N 0.729 120.479 119.914 -0.272 0.000 2.681 20 V HA 0.107 4.228 4.120 0.001 0.000 0.306 20 V C 0.266 176.296 176.094 -0.107 0.000 1.077 20 V CA -0.235 61.995 62.300 -0.117 0.000 1.224 20 V CB -0.680 31.127 31.823 -0.026 0.000 0.879 20 V HN 0.964 nan 8.190 nan 0.000 0.494 21 D N 0.375 120.777 120.400 0.003 0.000 3.046 21 D HA -0.178 4.462 4.640 0.001 0.000 0.210 21 D C 0.682 176.977 176.300 -0.007 0.000 1.124 21 D CA 1.570 55.582 54.000 0.020 0.000 0.986 21 D CB -1.542 39.258 40.800 -0.001 0.000 1.118 21 D HN 1.537 nan 8.370 nan 0.000 0.416 22 A N 0.264 123.025 122.820 -0.097 0.000 2.429 22 A HA 0.216 4.536 4.320 0.001 0.000 0.242 22 A C 0.503 178.123 177.584 0.060 0.000 1.088 22 A CA 0.256 52.249 52.037 -0.073 0.000 0.784 22 A CB 0.387 19.258 19.000 -0.215 0.000 1.038 22 A HN 0.101 nan 8.150 nan 0.000 0.501 23 D N 0.559 120.985 120.400 0.044 0.000 2.336 23 D HA 0.265 4.905 4.640 0.001 0.000 0.249 23 D C 0.846 177.202 176.300 0.093 0.000 1.213 23 D CA 0.025 54.061 54.000 0.061 0.000 0.870 23 D CB 0.472 41.295 40.800 0.039 0.000 1.076 23 D HN 0.408 nan 8.370 nan 0.000 0.483 24 I N 2.574 123.206 120.570 0.103 0.000 3.059 24 I HA 0.092 4.262 4.170 0.001 0.000 0.270 24 I C 1.560 177.777 176.117 0.167 0.000 1.238 24 I CA 0.267 61.635 61.300 0.113 0.000 1.478 24 I CB -0.367 37.669 38.000 0.060 0.000 1.097 24 I HN 0.573 nan 8.210 nan 0.000 0.455 25 G N 1.317 110.186 108.800 0.115 0.000 2.681 25 G HA2 -0.173 3.788 3.960 0.001 0.000 0.220 25 G HA3 -0.173 3.788 3.960 0.001 0.000 0.220 25 G C -2.475 172.395 174.900 -0.051 0.000 1.353 25 G CA -1.107 44.065 45.100 0.120 0.000 0.872 25 G HN 0.108 nan 8.290 nan 0.000 0.557 26 P HA 0.224 nan 4.420 nan 0.000 0.269 26 P C 1.339 178.359 177.300 -0.467 0.000 1.211 26 P CA 0.711 63.614 63.100 -0.328 0.000 0.781 26 P CB 0.182 31.674 31.700 -0.346 0.000 0.877 27 T N -0.196 114.117 114.554 -0.401 0.000 2.746 27 T HA -0.033 4.318 4.350 0.001 0.000 0.267 27 T C 0.342 174.610 174.700 -0.720 0.000 1.039 27 T CA 1.450 63.212 62.100 -0.564 0.000 1.142 27 T CB -0.413 68.036 68.868 -0.699 0.000 0.866 27 T HN 0.243 nan 8.240 nan 0.000 0.444 28 F N 0.599 120.413 119.950 -0.227 0.000 2.477 28 F HA 0.405 4.933 4.527 0.001 0.000 0.335 28 F C 0.926 176.547 175.800 -0.298 0.000 1.130 28 F CA -1.559 56.312 58.000 -0.215 0.000 0.948 28 F CB 1.094 39.974 39.000 -0.200 0.000 1.154 28 F HN 0.067 nan 8.300 nan 0.000 0.439 29 H N 1.580 120.704 119.070 0.088 0.000 2.539 29 H HA 0.515 5.072 4.556 0.001 0.000 0.267 29 H C 0.190 175.524 175.328 0.010 0.000 0.982 29 H CA 0.432 56.506 56.048 0.042 0.000 1.146 29 H CB 0.555 30.344 29.762 0.044 0.000 1.382 29 H HN 0.517 nan 8.280 nan 0.000 0.577 30 A N 0.735 123.552 122.820 -0.006 0.000 2.515 30 A HA 0.323 4.643 4.320 0.001 0.000 0.298 30 A C 0.810 178.262 177.584 -0.221 0.000 1.059 30 A CA -0.700 51.276 52.037 -0.103 0.000 0.698 30 A CB 1.490 20.378 19.000 -0.188 0.000 1.289 30 A HN 0.128 nan 8.150 nan 0.000 0.404 31 E N 1.339 121.506 120.200 -0.056 0.000 2.070 31 E HA -0.249 4.101 4.350 0.001 0.000 0.197 31 E C 1.492 178.058 176.600 -0.057 0.000 1.004 31 E CA 2.081 58.482 56.400 0.002 0.000 0.805 31 E CB -0.519 29.237 29.700 0.093 0.000 0.744 31 E HN 0.875 nan 8.360 nan 0.000 0.451 32 W N 1.640 122.893 121.300 -0.078 0.000 2.465 32 W HA 0.082 4.742 4.660 0.001 0.000 0.268 32 W C 0.947 177.245 176.519 -0.369 0.000 1.242 32 W CA 0.907 58.122 57.345 -0.216 0.000 1.248 32 W CB -0.658 28.720 29.460 -0.138 0.000 1.118 32 W HN 0.105 nan 8.180 nan 0.000 0.587 33 E N 0.742 120.212 120.200 -1.217 0.000 2.233 33 E HA -0.293 4.058 4.350 0.001 0.000 0.199 33 E C 2.146 178.014 176.600 -1.220 0.000 1.004 33 E CA 2.004 57.602 56.400 -1.337 0.000 0.819 33 E CB -0.547 28.537 29.700 -1.026 0.000 0.738 33 E HN 0.558 nan 8.360 nan 0.000 0.478 34 H N -0.319 118.041 119.070 -1.183 0.000 2.548 34 H HA 0.051 4.608 4.556 0.001 0.000 0.268 34 H C 1.969 177.038 175.328 -0.432 0.000 0.975 34 H CA 0.311 55.709 56.048 -1.083 0.000 1.195 34 H CB -0.235 28.876 29.762 -1.086 0.000 1.397 34 H HN 0.179 nan 8.280 nan 0.000 0.572 35 L N 1.656 122.464 121.223 -0.692 0.000 2.017 35 L HA -0.076 4.264 4.340 0.001 0.000 0.208 35 L C -0.072 176.746 176.870 -0.087 0.000 1.073 35 L CA 1.334 55.976 54.840 -0.329 0.000 0.745 35 L CB -1.681 40.237 42.059 -0.236 0.000 0.894 35 L HN 0.279 nan 8.230 nan 0.000 0.432 36 P HA -0.238 nan 4.420 nan 0.000 0.216 36 P C 1.323 178.705 177.300 0.136 0.000 1.153 36 P CA 1.830 64.962 63.100 0.053 0.000 0.858 36 P CB -0.140 31.593 31.700 0.054 0.000 0.789 37 Y N 0.974 121.271 120.300 -0.005 0.000 2.163 37 Y HA -0.081 4.469 4.550 0.001 0.000 0.288 37 Y C 2.936 178.875 175.900 0.066 0.000 1.136 37 Y CA 0.514 58.615 58.100 0.001 0.000 1.147 37 Y CB -1.392 37.129 38.460 0.100 0.000 0.987 37 Y HN -0.006 nan 8.280 nan 0.000 0.509 38 S N 0.362 116.237 115.700 0.292 0.000 2.351 38 S HA -0.177 4.294 4.470 0.001 0.000 0.220 38 S C 2.140 176.874 174.600 0.223 0.000 1.035 38 S CA 1.376 59.743 58.200 0.278 0.000 1.031 38 S CB -0.816 62.500 63.200 0.193 0.000 0.928 38 S HN 0.356 nan 8.310 nan 0.000 0.433 39 L N 1.015 122.331 121.223 0.155 0.000 2.450 39 L HA -0.043 4.298 4.340 0.001 0.000 0.224 39 L C 2.394 179.373 176.870 0.182 0.000 1.149 39 L CA 0.678 55.604 54.840 0.145 0.000 0.816 39 L CB -0.519 41.610 42.059 0.117 0.000 0.932 39 L HN 0.398 nan 8.230 nan 0.000 0.449 40 M N -0.598 119.099 119.600 0.162 0.000 2.134 40 M HA -0.144 4.336 4.480 0.001 0.000 0.262 40 M C 2.086 178.439 176.300 0.087 0.000 1.076 40 M CA 1.773 57.163 55.300 0.149 0.000 1.143 40 M CB -0.045 32.551 32.600 -0.007 0.000 1.346 40 M HN 0.029 nan 8.290 nan 0.000 0.421 41 F N 1.020 121.047 119.950 0.129 0.000 2.216 41 F HA -0.087 4.441 4.527 0.001 0.000 0.300 41 F C 2.652 178.460 175.800 0.015 0.000 1.085 41 F CA 1.285 59.321 58.000 0.060 0.000 1.326 41 F CB -1.256 37.773 39.000 0.048 0.000 1.027 41 F HN 0.272 nan 8.300 nan 0.000 0.497 42 A N 0.026 122.965 122.820 0.199 0.000 1.902 42 A HA -0.076 4.244 4.320 0.001 0.000 0.217 42 A C 2.570 180.137 177.584 -0.030 0.000 1.181 42 A CA 1.837 53.927 52.037 0.088 0.000 0.623 42 A CB -1.475 17.577 19.000 0.088 0.000 0.818 42 A HN 0.388 nan 8.150 nan 0.000 0.443 43 G N -1.416 107.313 108.800 -0.118 0.000 2.623 43 G HA2 0.158 4.118 3.960 0.001 0.000 0.214 43 G HA3 0.158 4.118 3.960 0.001 0.000 0.214 43 G C 1.294 175.754 174.900 -0.733 0.000 1.138 43 G CA 1.033 45.800 45.100 -0.555 0.000 0.794 43 G HN 0.310 nan 8.290 nan 0.000 0.535 44 V N 0.759 120.480 119.914 -0.322 0.000 2.374 44 V HA 0.164 4.284 4.120 0.001 0.000 0.241 44 V C 3.015 179.085 176.094 -0.039 0.000 1.034 44 V CA 1.803 64.015 62.300 -0.147 0.000 1.037 44 V CB -0.254 31.610 31.823 0.069 0.000 0.682 44 V HN 0.380 nan 8.190 nan 0.000 0.463 45 A N -0.340 122.507 122.820 0.045 0.000 1.871 45 A HA -0.048 4.273 4.320 0.001 0.000 0.211 45 A C 2.098 179.683 177.584 0.000 0.000 1.207 45 A CA 1.359 53.421 52.037 0.042 0.000 0.620 45 A CB -0.416 18.627 19.000 0.073 0.000 0.860 45 A HN 0.448 nan 8.150 nan 0.000 0.450 46 E N 0.110 120.309 120.200 -0.001 0.000 2.028 46 E HA -0.019 4.332 4.350 0.001 0.000 0.191 46 E C 1.826 178.403 176.600 -0.039 0.000 0.988 46 E CA 1.227 57.619 56.400 -0.013 0.000 0.799 46 E CB -0.181 29.520 29.700 0.002 0.000 0.755 46 E HN 0.545 nan 8.360 nan 0.000 0.447 47 L N -1.476 119.700 121.223 -0.080 0.000 2.477 47 L HA 0.258 4.599 4.340 0.001 0.000 0.220 47 L C 1.356 178.156 176.870 -0.117 0.000 1.106 47 L CA 0.298 55.081 54.840 -0.096 0.000 0.851 47 L CB -0.151 41.837 42.059 -0.120 0.000 0.994 47 L HN 0.335 nan 8.230 nan 0.000 0.462 48 G N 0.781 109.495 108.800 -0.143 0.000 2.321 48 G HA2 -0.364 3.596 3.960 0.001 0.000 0.287 48 G HA3 -0.364 3.596 3.960 0.001 0.000 0.287 48 G C 1.053 175.870 174.900 -0.139 0.000 1.018 48 G CA 0.621 45.649 45.100 -0.119 0.000 0.855 48 G HN 0.489 nan 8.290 nan 0.000 0.507 49 A N -0.947 121.710 122.820 -0.272 0.000 1.970 49 A HA 0.577 4.897 4.320 0.001 0.000 0.216 49 A C 0.787 178.345 177.584 -0.043 0.000 1.170 49 A CA 1.666 53.594 52.037 -0.181 0.000 0.645 49 A CB -0.074 18.808 19.000 -0.197 0.000 0.816 49 A HN 1.618 nan 8.150 nan 0.000 0.447 50 F N -2.850 117.117 119.950 0.028 0.000 2.693 50 F HA 0.635 5.162 4.527 0.001 0.000 0.309 50 F C -0.140 175.677 175.800 0.027 0.000 1.129 50 F CA -1.212 56.801 58.000 0.022 0.000 0.948 50 F CB 0.504 39.510 39.000 0.010 0.000 1.315 50 F HN -0.037 nan 8.300 nan 0.000 0.447 51 S N -0.028 115.852 115.700 0.299 0.000 2.707 51 S HA 0.525 4.995 4.470 0.001 0.000 0.276 51 S C 0.574 175.307 174.600 0.221 0.000 1.179 51 S CA -0.275 58.043 58.200 0.197 0.000 0.992 51 S CB 1.529 64.802 63.200 0.121 0.000 1.030 51 S HN 0.669 nan 8.310 nan 0.000 0.554 52 V N 1.110 121.114 119.914 0.149 0.000 2.427 52 V HA -0.148 3.973 4.120 0.001 0.000 0.248 52 V C 1.965 178.092 176.094 0.054 0.000 1.051 52 V CA 2.192 64.558 62.300 0.110 0.000 1.048 52 V CB -1.328 30.547 31.823 0.087 0.000 0.666 52 V HN 0.847 nan 8.190 nan 0.000 0.456 53 D N 0.107 120.514 120.400 0.012 0.000 2.149 53 D HA -0.183 4.457 4.640 0.001 0.000 0.198 53 D C 2.192 178.349 176.300 -0.239 0.000 0.990 53 D CA 1.358 55.281 54.000 -0.129 0.000 0.839 53 D CB -0.164 40.546 40.800 -0.149 0.000 0.948 53 D HN 0.541 nan 8.370 nan 0.000 0.460 54 E N -0.051 120.083 120.200 -0.110 0.000 2.204 54 E HA -0.100 4.251 4.350 0.001 0.000 0.194 54 E C 2.067 178.577 176.600 -0.149 0.000 0.989 54 E CA 0.434 56.764 56.400 -0.117 0.000 0.824 54 E CB 0.191 29.875 29.700 -0.027 0.000 0.756 54 E HN 0.170 nan 8.360 nan 0.000 0.477 55 V N 1.218 121.072 119.914 -0.100 0.000 2.379 55 V HA -0.227 3.894 4.120 0.001 0.000 0.245 55 V C 2.196 178.258 176.094 -0.055 0.000 1.044 55 V CA 1.559 63.798 62.300 -0.102 0.000 1.036 55 V CB -0.451 31.399 31.823 0.045 0.000 0.664 55 V HN 0.189 nan 8.190 nan 0.000 0.453 56 R N -0.819 119.686 120.500 0.008 0.000 2.082 56 R HA -0.216 4.125 4.340 0.001 0.000 0.234 56 R C 2.385 178.693 176.300 0.013 0.000 1.136 56 R CA 2.150 58.286 56.100 0.061 0.000 0.935 56 R CB -0.730 29.663 30.300 0.155 0.000 0.842 56 R HN 0.512 nan 8.270 nan 0.000 0.430 57 Y N 1.549 121.724 120.300 -0.209 0.000 2.315 57 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 57 Y C 1.981 177.772 175.900 -0.182 0.000 1.154 57 Y CA 0.889 58.878 58.100 -0.184 0.000 1.229 57 Y CB -0.161 38.080 38.460 -0.364 0.000 0.980 57 Y HN -0.193 nan 8.280 nan 0.000 0.540 58 V N -1.535 118.211 119.914 -0.280 0.000 2.719 58 V HA -0.204 3.917 4.120 0.001 0.000 0.252 58 V C 2.242 178.160 176.094 -0.293 0.000 1.065 58 V CA 1.340 63.429 62.300 -0.351 0.000 1.086 58 V CB -0.511 31.127 31.823 -0.310 0.000 0.700 58 V HN 0.241 nan 8.190 nan 0.000 0.467 59 V N 0.004 119.762 119.914 -0.261 0.000 2.488 59 V HA -0.149 3.972 4.120 0.001 0.000 0.246 59 V C 2.272 178.328 176.094 -0.063 0.000 1.046 59 V CA 1.536 63.698 62.300 -0.229 0.000 1.053 59 V CB -0.520 31.084 31.823 -0.365 0.000 0.679 59 V HN 0.593 nan 8.190 nan 0.000 0.458 60 E N 0.006 120.131 120.200 -0.125 0.000 2.338 60 E HA -0.132 4.219 4.350 0.001 0.000 0.197 60 E C 2.122 178.647 176.600 -0.125 0.000 1.007 60 E CA 0.534 56.835 56.400 -0.165 0.000 0.849 60 E CB -0.076 29.445 29.700 -0.298 0.000 0.774 60 E HN 0.512 nan 8.360 nan 0.000 0.506 61 R N -0.091 120.272 120.500 -0.228 0.000 2.317 61 R HA 0.181 4.521 4.340 0.001 0.000 0.208 61 R C 0.673 176.903 176.300 -0.117 0.000 0.914 61 R CA -0.151 55.806 56.100 -0.238 0.000 1.060 61 R CB 0.183 30.219 30.300 -0.440 0.000 1.015 61 R HN 0.110 nan 8.270 nan 0.000 0.498 62 M N 1.592 121.151 119.600 -0.067 0.000 2.252 62 M HA -0.058 4.422 4.480 0.001 0.000 0.329 62 M C 0.446 176.780 176.300 0.056 0.000 1.101 62 M CA 0.221 55.513 55.300 -0.013 0.000 1.117 62 M CB 0.482 33.092 32.600 0.017 0.000 1.563 62 M HN -0.062 nan 8.290 nan 0.000 0.445 63 E N 4.913 125.175 120.200 0.103 0.000 2.480 63 E HA 0.007 4.357 4.350 0.001 0.000 0.258 63 E C -2.217 174.473 176.600 0.149 0.000 0.984 63 E CA -0.948 55.522 56.400 0.116 0.000 0.930 63 E CB 0.644 30.427 29.700 0.139 0.000 0.936 63 E HN 0.262 nan 8.360 nan 0.000 0.466 64 P HA -0.255 nan 4.420 nan 0.000 0.217 64 P C 0.609 178.004 177.300 0.159 0.000 1.158 64 P CA 1.964 65.123 63.100 0.099 0.000 0.887 64 P CB 0.108 31.836 31.700 0.047 0.000 0.792 65 R N -2.092 118.485 120.500 0.129 0.000 2.075 65 R HA -0.139 4.202 4.340 0.001 0.000 0.232 65 R C 2.474 178.880 176.300 0.178 0.000 1.126 65 R CA 1.275 57.448 56.100 0.121 0.000 0.963 65 R CB -1.094 29.244 30.300 0.063 0.000 0.858 65 R HN 0.416 nan 8.270 nan 0.000 0.435 66 H N -0.696 118.414 119.070 0.066 0.000 2.387 66 H HA -0.212 4.344 4.556 0.001 0.000 0.299 66 H C 1.885 177.251 175.328 0.064 0.000 1.099 66 H CA 1.439 57.512 56.048 0.042 0.000 1.315 66 H CB 0.098 29.875 29.762 0.025 0.000 1.380 66 H HN 0.217 nan 8.280 nan 0.000 0.513 67 Y N 0.212 120.570 120.300 0.095 0.000 2.242 67 Y HA -0.207 4.343 4.550 0.001 0.000 0.291 67 Y C 2.225 178.159 175.900 0.057 0.000 1.137 67 Y CA 1.259 59.370 58.100 0.019 0.000 1.181 67 Y CB 0.011 38.486 38.460 0.024 0.000 0.989 67 Y HN 0.215 nan 8.280 nan 0.000 0.527 68 M N -0.120 119.663 119.600 0.305 0.000 2.200 68 M HA -0.144 4.337 4.480 0.001 0.000 0.265 68 M C 2.217 178.590 176.300 0.121 0.000 1.066 68 M CA 1.785 57.225 55.300 0.233 0.000 1.127 68 M CB -1.070 31.660 32.600 0.216 0.000 1.379 68 M HN 0.573 nan 8.290 nan 0.000 0.420 69 M N -1.708 117.954 119.600 0.104 0.000 2.388 69 M HA 0.089 4.570 4.480 0.001 0.000 0.265 69 M C 0.253 176.580 176.300 0.046 0.000 1.088 69 M CA 0.769 56.112 55.300 0.072 0.000 1.134 69 M CB -0.760 31.880 32.600 0.066 0.000 1.384 69 M HN -0.162 nan 8.290 nan 0.000 0.447 70 T N 3.721 118.289 114.554 0.024 0.000 2.794 70 T HA 0.383 4.734 4.350 0.001 0.000 0.296 70 T C -2.286 172.379 174.700 -0.059 0.000 0.949 70 T CA -0.916 61.169 62.100 -0.025 0.000 1.101 70 T CB 0.796 69.611 68.868 -0.088 0.000 0.905 70 T HN 0.147 nan 8.240 nan 0.000 0.516 71 P HA 0.082 nan 4.420 nan 0.000 0.271 71 P C 0.460 177.789 177.300 0.048 0.000 1.244 71 P CA -0.493 62.640 63.100 0.055 0.000 0.793 71 P CB 0.492 32.276 31.700 0.139 0.000 0.984 72 Y N 1.002 121.265 120.300 -0.061 0.000 1.979 72 Y HA -0.356 4.195 4.550 0.001 0.000 0.262 72 Y C 2.115 178.063 175.900 0.080 0.000 1.142 72 Y CA 1.968 60.023 58.100 -0.075 0.000 1.096 72 Y CB -1.305 37.013 38.460 -0.237 0.000 0.958 72 Y HN 0.293 nan 8.280 nan 0.000 0.484 73 Y N 0.767 121.170 120.300 0.172 0.000 2.193 73 Y HA -0.275 4.275 4.550 0.001 0.000 0.285 73 Y C 2.719 178.742 175.900 0.206 0.000 1.166 73 Y CA 1.810 59.968 58.100 0.097 0.000 1.181 73 Y CB -1.042 37.457 38.460 0.064 0.000 0.976 73 Y HN 0.421 nan 8.280 nan 0.000 0.520 74 E N 0.055 120.496 120.200 0.401 0.000 2.153 74 E HA -0.210 4.141 4.350 0.001 0.000 0.194 74 E C 2.308 178.889 176.600 -0.032 0.000 0.988 74 E CA 0.747 57.240 56.400 0.156 0.000 0.811 74 E CB -0.023 29.696 29.700 0.032 0.000 0.746 74 E HN 0.397 nan 8.360 nan 0.000 0.466 75 R N -0.725 119.699 120.500 -0.127 0.000 2.091 75 R HA -0.173 4.168 4.340 0.001 0.000 0.238 75 R C 2.043 178.112 176.300 -0.385 0.000 1.136 75 R CA 1.791 57.688 56.100 -0.338 0.000 0.959 75 R CB -0.267 29.732 30.300 -0.502 0.000 0.856 75 R HN 0.323 nan 8.270 nan 0.000 0.437 76 Y N -0.608 119.575 120.300 -0.195 0.000 2.439 76 Y HA -0.123 4.428 4.550 0.001 0.000 0.292 76 Y C 2.170 178.045 175.900 -0.041 0.000 1.130 76 Y CA 0.574 58.599 58.100 -0.124 0.000 1.254 76 Y CB 0.040 38.426 38.460 -0.124 0.000 1.000 76 Y HN -0.139 nan 8.280 nan 0.000 0.554 77 V N -0.196 119.779 119.914 0.100 0.000 2.453 77 V HA -0.258 3.863 4.120 0.001 0.000 0.247 77 V C 2.040 178.190 176.094 0.093 0.000 1.048 77 V CA 1.569 63.931 62.300 0.103 0.000 1.049 77 V CB -0.390 31.474 31.823 0.069 0.000 0.672 77 V HN 0.384 nan 8.190 nan 0.000 0.457 78 I N 0.300 120.871 120.570 0.002 0.000 2.333 78 I HA -0.057 4.113 4.170 0.001 0.000 0.246 78 I C 2.557 178.644 176.117 -0.049 0.000 1.106 78 I CA 1.373 62.688 61.300 0.027 0.000 1.411 78 I CB -0.899 37.024 38.000 -0.129 0.000 1.082 78 I HN 0.385 nan 8.210 nan 0.000 0.420 79 G N 1.015 109.722 108.800 -0.155 0.000 2.511 79 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 79 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 79 G C 1.703 176.496 174.900 -0.178 0.000 1.218 79 G CA 0.993 45.964 45.100 -0.214 0.000 0.788 79 G HN 0.193 nan 8.290 nan 0.000 0.560 80 V N 1.794 121.645 119.914 -0.104 0.000 2.324 80 V HA -0.221 3.899 4.120 0.001 0.000 0.250 80 V C 3.353 179.401 176.094 -0.076 0.000 1.060 80 V CA 2.258 64.505 62.300 -0.088 0.000 1.042 80 V CB -0.966 30.898 31.823 0.068 0.000 0.650 80 V HN 0.516 nan 8.190 nan 0.000 0.450 81 A N -0.586 122.212 122.820 -0.036 0.000 1.933 81 A HA -0.210 4.111 4.320 0.001 0.000 0.218 81 A C 2.382 179.885 177.584 -0.135 0.000 1.175 81 A CA 2.385 54.367 52.037 -0.092 0.000 0.628 81 A CB -0.852 18.078 19.000 -0.117 0.000 0.814 81 A HN 0.518 nan 8.150 nan 0.000 0.444 82 T N 0.312 114.795 114.554 -0.119 0.000 2.821 82 T HA -0.034 4.317 4.350 0.001 0.000 0.267 82 T C 1.802 176.416 174.700 -0.142 0.000 1.046 82 T CA 1.297 63.322 62.100 -0.125 0.000 1.139 82 T CB -0.312 68.480 68.868 -0.127 0.000 0.871 82 T HN 0.354 nan 8.240 nan 0.000 0.454 83 L N -0.088 121.011 121.223 -0.207 0.000 2.027 83 L HA -0.079 4.262 4.340 0.001 0.000 0.206 83 L C 2.612 179.442 176.870 -0.067 0.000 1.074 83 L CA 1.043 55.735 54.840 -0.247 0.000 0.745 83 L CB -0.421 41.232 42.059 -0.676 0.000 0.898 83 L HN 0.229 nan 8.230 nan 0.000 0.433 84 M N -0.683 118.908 119.600 -0.014 0.000 2.108 84 M HA -0.193 4.287 4.480 0.001 0.000 0.261 84 M C 2.092 178.395 176.300 0.005 0.000 1.066 84 M CA 1.714 57.052 55.300 0.064 0.000 1.107 84 M CB -0.451 32.175 32.600 0.042 0.000 1.356 84 M HN -0.015 nan 8.290 nan 0.000 0.406 85 V N -0.510 119.374 119.914 -0.050 0.000 2.358 85 V HA -0.246 3.874 4.120 0.001 0.000 0.246 85 V C 2.084 178.159 176.094 -0.032 0.000 1.047 85 V CA 1.850 64.116 62.300 -0.057 0.000 1.035 85 V CB -0.787 30.980 31.823 -0.094 0.000 0.658 85 V HN 0.489 nan 8.190 nan 0.000 0.452 86 E N -0.076 120.104 120.200 -0.032 0.000 2.106 86 E HA -0.166 4.184 4.350 0.001 0.000 0.192 86 E C 2.055 178.664 176.600 0.014 0.000 0.984 86 E CA 0.754 57.145 56.400 -0.016 0.000 0.806 86 E CB -0.106 29.575 29.700 -0.031 0.000 0.750 86 E HN 0.393 nan 8.360 nan 0.000 0.458 87 K N -0.451 119.972 120.400 0.038 0.000 2.504 87 K HA -0.011 4.310 4.320 0.001 0.000 0.195 87 K C 1.358 177.983 176.600 0.043 0.000 1.036 87 K CA 0.877 57.203 56.287 0.065 0.000 0.984 87 K CB 0.308 32.884 32.500 0.126 0.000 0.788 87 K HN 0.340 nan 8.250 nan 0.000 0.488 88 G N 1.097 109.912 108.800 0.024 0.000 2.175 88 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 88 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 88 G C 1.027 175.934 174.900 0.011 0.000 0.982 88 G CA 0.374 45.482 45.100 0.013 0.000 0.641 88 G HN 0.308 nan 8.290 nan 0.000 0.527 89 I N -0.108 120.476 120.570 0.022 0.000 2.226 89 I HA 0.095 4.265 4.170 0.001 0.000 0.245 89 I C 1.623 177.741 176.117 0.001 0.000 1.100 89 I CA 1.205 62.516 61.300 0.019 0.000 1.374 89 I CB -0.172 37.853 38.000 0.042 0.000 1.057 89 I HN 0.184 nan 8.210 nan 0.000 0.413 90 L N -1.087 120.128 121.223 -0.013 0.000 2.256 90 L HA 0.477 4.817 4.340 0.001 0.000 0.261 90 L C -0.602 176.236 176.870 -0.053 0.000 1.022 90 L CA -0.573 54.243 54.840 -0.040 0.000 0.828 90 L CB 2.236 44.255 42.059 -0.066 0.000 1.374 90 L HN -0.172 nan 8.230 nan 0.000 0.436 91 T N -0.833 113.680 114.554 -0.068 0.000 2.848 91 T HA 0.136 4.486 4.350 0.001 0.000 0.285 91 T C 0.349 174.988 174.700 -0.100 0.000 0.995 91 T CA -0.402 61.657 62.100 -0.067 0.000 0.970 91 T CB 2.023 70.864 68.868 -0.045 0.000 0.976 91 T HN 0.595 nan 8.240 nan 0.000 0.441 92 Q N 1.526 121.263 119.800 -0.105 0.000 2.197 92 Q HA -0.215 4.125 4.340 0.001 0.000 0.207 92 Q C 0.883 176.830 176.000 -0.089 0.000 0.984 92 Q CA 2.037 57.761 55.803 -0.131 0.000 0.869 92 Q CB 0.054 28.741 28.738 -0.085 0.000 0.906 92 Q HN 0.623 nan 8.270 nan 0.000 0.426 93 D N 0.299 120.666 120.400 -0.055 0.000 2.123 93 D HA -0.182 4.458 4.640 0.001 0.000 0.196 93 D C 1.554 177.834 176.300 -0.034 0.000 0.992 93 D CA 1.548 55.529 54.000 -0.032 0.000 0.833 93 D CB -0.117 40.669 40.800 -0.024 0.000 0.954 93 D HN 0.436 nan 8.370 nan 0.000 0.455 94 E N 0.184 120.354 120.200 -0.050 0.000 2.051 94 E HA -0.117 4.234 4.350 0.001 0.000 0.192 94 E C 2.344 178.914 176.600 -0.049 0.000 0.991 94 E CA 0.508 56.881 56.400 -0.044 0.000 0.799 94 E CB -0.172 29.497 29.700 -0.052 0.000 0.748 94 E HN 0.268 nan 8.360 nan 0.000 0.449 95 L N 1.137 122.295 121.223 -0.108 0.000 2.012 95 L HA -0.238 4.102 4.340 0.001 0.000 0.210 95 L C 2.433 179.326 176.870 0.039 0.000 1.073 95 L CA 1.450 56.210 54.840 -0.134 0.000 0.748 95 L CB -0.494 41.254 42.059 -0.517 0.000 0.891 95 L HN 0.150 nan 8.230 nan 0.000 0.431 96 E N -0.113 120.111 120.200 0.041 0.000 2.077 96 E HA -0.199 4.152 4.350 0.001 0.000 0.193 96 E C 2.321 178.954 176.600 0.055 0.000 0.989 96 E CA 1.609 58.064 56.400 0.093 0.000 0.800 96 E CB -0.112 29.627 29.700 0.065 0.000 0.746 96 E HN 0.564 nan 8.360 nan 0.000 0.452 97 S N 0.835 116.550 115.700 0.026 0.000 2.406 97 S HA -0.067 4.403 4.470 0.001 0.000 0.228 97 S C 2.067 176.679 174.600 0.020 0.000 1.020 97 S CA 0.541 58.751 58.200 0.017 0.000 0.965 97 S CB -0.325 62.879 63.200 0.006 0.000 0.798 97 S HN 0.142 nan 8.310 nan 0.000 0.488 98 L N 0.874 122.112 121.223 0.024 0.000 2.179 98 L HA 0.145 4.485 4.340 0.001 0.000 0.208 98 L C 3.028 179.921 176.870 0.038 0.000 1.096 98 L CA 1.034 55.890 54.840 0.026 0.000 0.779 98 L CB -0.535 41.538 42.059 0.022 0.000 0.922 98 L HN 0.488 nan 8.230 nan 0.000 0.443 99 A N -0.535 122.324 122.820 0.065 0.000 2.021 99 A HA 0.198 4.518 4.320 0.001 0.000 0.216 99 A C 1.662 179.259 177.584 0.021 0.000 1.163 99 A CA 0.811 52.882 52.037 0.057 0.000 0.676 99 A CB -0.437 18.637 19.000 0.125 0.000 0.818 99 A HN 0.466 nan 8.150 nan 0.000 0.453 100 G N -1.857 106.959 108.800 0.025 0.000 2.256 100 G HA2 0.304 4.265 3.960 0.001 0.000 0.272 100 G HA3 0.304 4.265 3.960 0.001 0.000 0.272 100 G C 0.631 175.533 174.900 0.003 0.000 1.076 100 G CA 0.590 45.696 45.100 0.010 0.000 0.882 100 G HN 1.964 nan 8.290 nan 0.000 0.497 101 G N -1.453 107.356 108.800 0.015 0.000 2.321 101 G HA2 0.673 4.633 3.960 0.001 0.000 0.296 101 G HA3 0.673 4.633 3.960 0.001 0.000 0.296 101 G C -3.297 171.619 174.900 0.026 0.000 1.287 101 G CA -0.118 44.983 45.100 0.002 0.000 0.846 101 G HN 0.307 nan 8.290 nan 0.000 0.508 102 P HA 0.465 nan 4.420 nan 0.000 0.275 102 P C -1.160 176.173 177.300 0.055 0.000 1.227 102 P CA -0.030 63.088 63.100 0.029 0.000 0.781 102 P CB 0.545 32.239 31.700 -0.011 0.000 0.906 103 F N 5.061 124.993 119.950 -0.030 0.000 2.769 103 F HA 0.337 4.864 4.527 0.001 0.000 0.358 103 F C -2.428 173.366 175.800 -0.011 0.000 1.285 103 F CA -3.035 54.949 58.000 -0.027 0.000 1.199 103 F CB 0.732 39.712 39.000 -0.034 0.000 1.558 103 F HN 0.130 nan 8.300 nan 0.000 0.583 104 P HA 0.232 nan 4.420 nan 0.000 0.271 104 P C -0.552 176.917 177.300 0.283 0.000 1.216 104 P CA 0.139 63.359 63.100 0.200 0.000 0.771 104 P CB 1.762 33.520 31.700 0.097 0.000 0.864 105 L N 1.234 122.570 121.223 0.187 0.000 2.347 105 L HA 0.423 4.763 4.340 0.001 0.000 0.268 105 L C 1.159 178.064 176.870 0.059 0.000 1.019 105 L CA -1.032 53.877 54.840 0.116 0.000 0.806 105 L CB 0.637 42.718 42.059 0.035 0.000 1.339 105 L HN 0.302 nan 8.230 nan 0.000 0.463 106 S N -0.677 115.010 115.700 -0.022 0.000 2.608 106 S HA 0.318 4.789 4.470 0.001 0.000 0.261 106 S C -0.062 174.510 174.600 -0.047 0.000 1.314 106 S CA -0.634 57.531 58.200 -0.057 0.000 0.992 106 S CB 0.495 63.612 63.200 -0.138 0.000 0.935 106 S HN 0.362 nan 8.310 nan 0.000 0.564 107 R N 1.889 122.358 120.500 -0.052 0.000 2.490 107 R HA 0.317 4.658 4.340 0.001 0.000 0.278 107 R C -2.305 173.948 176.300 -0.078 0.000 1.069 107 R CA -1.677 54.397 56.100 -0.043 0.000 1.080 107 R CB -0.029 30.257 30.300 -0.023 0.000 1.030 107 R HN 0.447 nan 8.270 nan 0.000 0.491 108 P HA -0.036 nan 4.420 nan 0.000 0.269 108 P C -0.559 176.719 177.300 -0.037 0.000 1.215 108 P CA -0.179 62.894 63.100 -0.046 0.000 0.780 108 P CB 0.745 32.437 31.700 -0.013 0.000 0.898 109 S N 0.690 116.382 115.700 -0.014 0.000 2.585 109 S HA 0.145 4.616 4.470 0.001 0.000 0.273 109 S C 0.484 175.154 174.600 0.116 0.000 1.339 109 S CA -0.492 57.754 58.200 0.077 0.000 1.028 109 S CB 0.604 63.952 63.200 0.246 0.000 0.906 109 S HN 0.482 nan 8.310 nan 0.000 0.528 110 E N 0.248 120.537 120.200 0.148 0.000 2.624 110 E HA 0.247 4.598 4.350 0.001 0.000 0.210 110 E C -0.507 176.165 176.600 0.120 0.000 0.997 110 E CA -0.184 56.281 56.400 0.109 0.000 0.999 110 E CB 0.928 30.677 29.700 0.082 0.000 1.040 110 E HN 0.517 nan 8.360 nan 0.000 0.469 111 S N 1.178 116.981 115.700 0.172 0.000 2.619 111 S HA 0.051 4.522 4.470 0.001 0.000 0.280 111 S C 0.807 175.436 174.600 0.048 0.000 1.150 111 S CA -0.684 57.578 58.200 0.104 0.000 0.978 111 S CB 1.034 64.305 63.200 0.118 0.000 1.041 111 S HN 0.255 nan 8.310 nan 0.000 0.485 112 E N 3.708 123.886 120.200 -0.037 0.000 2.106 112 E HA 0.205 4.555 4.350 0.001 0.000 0.192 112 E C 0.992 177.406 176.600 -0.309 0.000 0.984 112 E CA 1.144 57.503 56.400 -0.069 0.000 0.806 112 E CB -0.367 29.312 29.700 -0.035 0.000 0.750 112 E HN 1.086 nan 8.360 nan 0.000 0.458 113 G N 0.216 108.729 108.800 -0.478 0.000 2.359 113 G HA2 0.165 4.125 3.960 0.001 0.000 0.314 113 G HA3 0.165 4.125 3.960 0.001 0.000 0.314 113 G C -1.641 173.102 174.900 -0.263 0.000 1.364 113 G CA -0.424 44.250 45.100 -0.709 0.000 0.978 113 G HN 0.279 nan 8.290 nan 0.000 0.615 114 R N 1.089 121.509 120.500 -0.133 0.000 2.502 114 R HA 0.615 4.956 4.340 0.001 0.000 0.300 114 R C -2.495 173.890 176.300 0.142 0.000 0.984 114 R CA -1.774 54.346 56.100 0.033 0.000 0.882 114 R CB 2.542 32.898 30.300 0.093 0.000 1.180 114 R HN 0.496 nan 8.270 nan 0.000 0.444 115 P HA 0.106 nan 4.420 nan 0.000 0.274 115 P C -0.868 176.471 177.300 0.065 0.000 1.246 115 P CA -0.333 62.823 63.100 0.093 0.000 0.795 115 P CB 0.883 32.601 31.700 0.029 0.000 1.006 116 A N 2.543 125.320 122.820 -0.071 0.000 2.450 116 A HA 0.404 4.725 4.320 0.001 0.000 0.255 116 A C -1.728 175.639 177.584 -0.361 0.000 1.096 116 A CA -1.209 50.523 52.037 -0.507 0.000 0.778 116 A CB -1.224 17.553 19.000 -0.372 0.000 1.031 116 A HN 0.445 nan 8.150 nan 0.000 0.494 117 P HA 0.074 nan 4.420 nan 0.000 0.267 117 P C 0.899 178.104 177.300 -0.158 0.000 1.200 117 P CA 0.038 63.009 63.100 -0.214 0.000 0.772 117 P CB 0.779 32.368 31.700 -0.185 0.000 0.855 118 V N -0.647 119.212 119.914 -0.092 0.000 3.235 118 V HA 0.087 4.208 4.120 0.001 0.000 0.259 118 V C 0.820 176.878 176.094 -0.059 0.000 1.133 118 V CA 0.599 62.858 62.300 -0.069 0.000 1.128 118 V CB -1.183 30.612 31.823 -0.046 0.000 0.757 118 V HN 0.391 nan 8.190 nan 0.000 0.469 119 E N 2.168 122.335 120.200 -0.054 0.000 1.944 119 E HA 0.221 4.572 4.350 0.001 0.000 0.272 119 E C -0.380 176.185 176.600 -0.058 0.000 1.195 119 E CA -0.041 56.332 56.400 -0.045 0.000 0.926 119 E CB 0.330 30.014 29.700 -0.026 0.000 1.051 119 E HN 0.359 nan 8.360 nan 0.000 0.404 120 T N 3.090 117.604 114.554 -0.067 0.000 3.005 120 T HA 0.123 4.473 4.350 0.001 0.000 0.323 120 T C 0.011 174.633 174.700 -0.129 0.000 1.131 120 T CA -0.619 61.434 62.100 -0.079 0.000 0.977 120 T CB 0.107 68.937 68.868 -0.063 0.000 1.055 120 T HN 0.331 nan 8.240 nan 0.000 0.562 121 T N 0.959 115.393 114.554 -0.200 0.000 2.753 121 T HA 0.380 4.730 4.350 0.001 0.000 0.297 121 T C 0.295 174.612 174.700 -0.639 0.000 0.981 121 T CA -0.825 61.029 62.100 -0.410 0.000 0.956 121 T CB 0.547 69.134 68.868 -0.468 0.000 0.936 121 T HN 0.260 nan 8.240 nan 0.000 0.463 122 T N 4.647 118.935 114.554 -0.443 0.000 2.749 122 T HA 0.470 4.821 4.350 0.001 0.000 0.295 122 T C -0.330 174.150 174.700 -0.367 0.000 0.936 122 T CA -0.281 61.655 62.100 -0.273 0.000 1.060 122 T CB -0.156 68.659 68.868 -0.088 0.000 0.904 122 T HN 0.445 nan 8.240 nan 0.000 0.500 123 F N 1.812 121.818 119.950 0.095 0.000 2.403 123 F HA 0.510 5.037 4.527 0.001 0.000 0.326 123 F C 0.957 176.843 175.800 0.144 0.000 1.081 123 F CA -1.094 56.905 58.000 -0.001 0.000 1.041 123 F CB 0.963 39.769 39.000 -0.324 0.000 1.234 123 F HN 0.302 nan 8.300 nan 0.000 0.503 124 E N 0.629 120.990 120.200 0.268 0.000 2.227 124 E HA 0.346 4.697 4.350 0.001 0.000 0.268 124 E C -0.893 175.792 176.600 0.142 0.000 0.907 124 E CA -0.897 55.605 56.400 0.171 0.000 0.786 124 E CB 2.442 32.199 29.700 0.095 0.000 1.191 124 E HN 0.227 nan 8.360 nan 0.000 0.411 125 V N 1.895 121.871 119.914 0.105 0.000 2.584 125 V HA 0.194 4.315 4.120 0.001 0.000 0.303 125 V C 1.456 177.582 176.094 0.054 0.000 1.035 125 V CA 2.036 64.383 62.300 0.077 0.000 1.172 125 V CB 0.115 31.968 31.823 0.050 0.000 0.896 125 V HN 1.041 nan 8.190 nan 0.000 0.486 126 G N 3.263 112.086 108.800 0.039 0.000 2.278 126 G HA2 -0.173 3.787 3.960 0.001 0.000 0.210 126 G HA3 -0.173 3.787 3.960 0.001 0.000 0.210 126 G C 0.229 175.134 174.900 0.009 0.000 1.000 126 G CA -0.006 45.107 45.100 0.022 0.000 0.635 126 G HN 0.600 nan 8.290 nan 0.000 0.495 127 Q N 0.444 120.252 119.800 0.012 0.000 2.454 127 Q HA 0.467 4.808 4.340 0.001 0.000 0.247 127 Q C 0.271 176.232 176.000 -0.065 0.000 1.028 127 Q CA 0.104 55.904 55.803 -0.006 0.000 0.910 127 Q CB 0.476 29.233 28.738 0.030 0.000 1.276 127 Q HN 0.391 nan 8.270 nan 0.000 0.489 128 R N 0.875 121.336 120.500 -0.066 0.000 2.229 128 R HA 0.437 4.777 4.340 0.001 0.000 0.332 128 R C -1.083 175.130 176.300 -0.145 0.000 0.989 128 R CA -0.393 55.653 56.100 -0.089 0.000 0.842 128 R CB 1.125 31.400 30.300 -0.042 0.000 1.119 128 R HN 0.265 nan 8.270 nan 0.000 0.456 129 V N 3.358 123.139 119.914 -0.222 0.000 2.680 129 V HA 0.457 4.578 4.120 0.001 0.000 0.309 129 V C -0.091 175.908 176.094 -0.158 0.000 1.052 129 V CA -0.931 61.181 62.300 -0.313 0.000 0.908 129 V CB 2.216 33.652 31.823 -0.645 0.000 1.001 129 V HN 0.653 nan 8.190 nan 0.000 0.431 130 R N 2.213 122.649 120.500 -0.106 0.000 2.604 130 R HA 0.720 5.060 4.340 0.001 0.000 0.287 130 R C -1.346 174.955 176.300 0.002 0.000 0.970 130 R CA -0.478 55.617 56.100 -0.008 0.000 0.946 130 R CB 1.887 32.187 30.300 0.001 0.000 1.127 130 R HN 0.530 nan 8.270 nan 0.000 0.473 131 V N 4.863 124.808 119.914 0.053 0.000 2.498 131 V HA 0.259 4.380 4.120 0.001 0.000 0.279 131 V C 0.624 176.726 176.094 0.013 0.000 1.048 131 V CA -0.498 61.831 62.300 0.049 0.000 0.967 131 V CB 1.114 32.962 31.823 0.042 0.000 0.988 131 V HN 0.773 nan 8.190 nan 0.000 0.473 132 R N 2.465 122.990 120.500 0.042 0.000 2.504 132 R HA -0.041 4.300 4.340 0.001 0.000 0.291 132 R C -0.091 176.192 176.300 -0.028 0.000 0.974 132 R CA 0.057 56.179 56.100 0.035 0.000 1.077 132 R CB 0.050 30.403 30.300 0.089 0.000 0.926 132 R HN 0.708 nan 8.270 nan 0.000 0.407 133 D N 3.898 124.289 120.400 -0.016 0.000 2.558 133 D HA 0.008 4.648 4.640 0.001 0.000 0.221 133 D C -0.459 175.834 176.300 -0.013 0.000 1.143 133 D CA -0.066 53.908 54.000 -0.043 0.000 1.010 133 D CB 0.170 40.980 40.800 0.016 0.000 1.068 133 D HN 0.449 nan 8.370 nan 0.000 0.511 134 E N 1.018 121.152 120.200 -0.110 0.000 2.367 134 E HA 0.308 4.659 4.350 0.001 0.000 0.273 134 E C -1.255 175.233 176.600 -0.186 0.000 0.903 134 E CA -1.077 55.318 56.400 -0.008 0.000 0.764 134 E CB 0.933 30.662 29.700 0.047 0.000 1.252 134 E HN 0.083 nan 8.360 nan 0.000 0.446 135 Y N 0.846 121.139 120.300 -0.012 0.000 2.334 135 Y HA 0.371 4.921 4.550 0.001 0.000 0.336 135 Y C -0.451 175.443 175.900 -0.009 0.000 0.960 135 Y CA -0.897 57.191 58.100 -0.020 0.000 1.164 135 Y CB 1.917 40.368 38.460 -0.014 0.000 1.155 135 Y HN 0.299 nan 8.280 nan 0.000 0.478 136 V N 6.391 126.341 119.914 0.061 0.000 2.357 136 V HA 0.235 4.356 4.120 0.001 0.000 0.284 136 V C -1.531 174.598 176.094 0.059 0.000 1.018 136 V CA -1.569 60.758 62.300 0.046 0.000 0.841 136 V CB 1.751 33.572 31.823 -0.003 0.000 0.991 136 V HN 0.627 nan 8.190 nan 0.000 0.437 137 P HA -0.028 nan 4.420 nan 0.000 0.217 137 P C 0.854 178.240 177.300 0.144 0.000 1.151 137 P CA 0.950 64.113 63.100 0.105 0.000 0.828 137 P CB 0.500 32.257 31.700 0.094 0.000 0.788 138 G N -0.775 108.091 108.800 0.111 0.000 2.508 138 G HA2 0.054 4.014 3.960 0.001 0.000 0.278 138 G HA3 0.054 4.014 3.960 0.001 0.000 0.278 138 G C -0.439 174.456 174.900 -0.009 0.000 1.389 138 G CA -0.380 44.805 45.100 0.141 0.000 1.050 138 G HN 0.202 nan 8.290 nan 0.000 0.522 139 H N -0.817 117.972 119.070 -0.468 0.000 2.871 139 H HA 0.323 4.879 4.556 0.001 0.000 0.355 139 H C -0.643 174.568 175.328 -0.196 0.000 1.092 139 H CA 0.716 56.501 56.048 -0.438 0.000 1.420 139 H CB 0.739 30.052 29.762 -0.749 0.000 1.400 139 H HN 0.284 nan 8.280 nan 0.000 0.604 140 I N 3.433 123.634 120.570 -0.615 0.000 2.947 140 I HA 0.145 4.315 4.170 0.001 0.000 0.301 140 I C -0.793 175.019 176.117 -0.509 0.000 1.453 140 I CA -0.752 60.290 61.300 -0.430 0.000 0.984 140 I CB 1.846 39.658 38.000 -0.313 0.000 1.333 140 I HN 0.468 nan 8.210 nan 0.000 0.475 141 R N 5.520 125.861 120.500 -0.265 0.000 2.865 141 R HA 0.444 4.784 4.340 0.001 0.000 0.370 141 R C -1.015 175.220 176.300 -0.109 0.000 1.168 141 R CA -0.146 55.901 56.100 -0.088 0.000 1.058 141 R CB 0.158 30.569 30.300 0.185 0.000 1.419 141 R HN 0.594 nan 8.270 nan 0.000 0.580 142 M N 0.889 120.266 119.600 -0.372 0.000 2.093 142 M HA 0.549 5.029 4.480 0.001 0.000 0.297 142 M C -2.580 173.520 176.300 -0.334 0.000 0.938 142 M CA -1.919 53.140 55.300 -0.402 0.000 0.920 142 M CB 1.843 34.033 32.600 -0.682 0.000 1.517 142 M HN -0.074 nan 8.290 nan 0.000 0.427 143 P HA 0.184 nan 4.420 nan 0.000 0.268 143 P C 0.220 177.262 177.300 -0.431 0.000 1.204 143 P CA 0.065 62.956 63.100 -0.348 0.000 0.768 143 P CB 0.914 32.315 31.700 -0.499 0.000 0.842 144 A N 3.704 126.375 122.820 -0.249 0.000 1.958 144 A HA -0.254 4.067 4.320 0.001 0.000 0.221 144 A C 1.713 179.172 177.584 -0.209 0.000 1.178 144 A CA 2.060 53.972 52.037 -0.207 0.000 0.642 144 A CB -1.876 17.068 19.000 -0.093 0.000 0.816 144 A HN 0.784 nan 8.150 nan 0.000 0.453 145 Y N -2.229 117.975 120.300 -0.160 0.000 2.680 145 Y HA 0.026 4.576 4.550 0.001 0.000 0.303 145 Y C 1.773 177.431 175.900 -0.404 0.000 1.166 145 Y CA 0.040 57.987 58.100 -0.255 0.000 1.344 145 Y CB -1.410 36.903 38.460 -0.247 0.000 1.002 145 Y HN 0.215 nan 8.280 nan 0.000 0.537 146 C N 0.243 119.184 119.300 -0.599 0.000 2.558 146 C HA 0.190 4.651 4.460 0.001 0.000 0.288 146 C C 1.281 176.042 174.990 -0.382 0.000 1.338 146 C CA -0.348 58.305 59.018 -0.608 0.000 1.760 146 C CB -0.751 26.689 27.740 -0.501 0.000 2.159 146 C HN 0.400 nan 8.230 nan 0.000 0.518 147 R N 1.083 121.398 120.500 -0.308 0.000 2.489 147 R HA 0.144 4.484 4.340 0.001 0.000 0.287 147 R C 1.492 177.695 176.300 -0.161 0.000 0.902 147 R CA 1.173 57.134 56.100 -0.231 0.000 1.136 147 R CB -0.339 29.802 30.300 -0.265 0.000 0.872 147 R HN 0.723 nan 8.270 nan 0.000 0.421 148 G N 2.562 111.302 108.800 -0.101 0.000 2.284 148 G HA2 -0.356 3.605 3.960 0.001 0.000 0.268 148 G HA3 -0.356 3.605 3.960 0.001 0.000 0.268 148 G C 0.193 175.063 174.900 -0.049 0.000 0.980 148 G CA 0.403 45.470 45.100 -0.054 0.000 0.631 148 G HN 0.508 nan 8.290 nan 0.000 0.548 149 R N 0.020 120.457 120.500 -0.105 0.000 2.594 149 R HA 0.456 4.796 4.340 0.001 0.000 0.272 149 R C 0.332 176.700 176.300 0.113 0.000 1.074 149 R CA -0.223 55.822 56.100 -0.091 0.000 1.105 149 R CB 0.856 30.929 30.300 -0.379 0.000 1.008 149 R HN 0.186 nan 8.270 nan 0.000 0.472 150 V N 1.121 121.131 119.914 0.160 0.000 2.532 150 V HA 0.730 4.851 4.120 0.001 0.000 0.295 150 V C 0.836 177.090 176.094 0.267 0.000 1.041 150 V CA -0.494 61.909 62.300 0.171 0.000 0.926 150 V CB 1.781 33.645 31.823 0.068 0.000 0.992 150 V HN 0.948 nan 8.190 nan 0.000 0.457 151 G N 1.865 110.695 108.800 0.049 0.000 2.708 151 G HA2 0.655 4.615 3.960 0.001 0.000 0.289 151 G HA3 0.655 4.615 3.960 0.001 0.000 0.289 151 G C -1.106 173.657 174.900 -0.227 0.000 1.416 151 G CA -0.511 44.457 45.100 -0.220 0.000 0.829 151 G HN 0.546 nan 8.290 nan 0.000 0.480 152 T N 0.970 115.390 114.554 -0.224 0.000 2.797 152 T HA 0.472 4.823 4.350 0.001 0.000 0.279 152 T C 0.291 174.907 174.700 -0.140 0.000 0.991 152 T CA -0.168 61.847 62.100 -0.143 0.000 0.979 152 T CB 1.279 70.104 68.868 -0.072 0.000 0.943 152 T HN 0.365 nan 8.240 nan 0.000 0.444 153 I N 2.996 123.508 120.570 -0.096 0.000 2.533 153 I HA 0.092 4.262 4.170 0.001 0.000 0.284 153 I C 1.319 177.464 176.117 0.047 0.000 1.109 153 I CA 0.042 61.335 61.300 -0.012 0.000 1.412 153 I CB 1.121 39.140 38.000 0.032 0.000 1.396 153 I HN 0.793 nan 8.210 nan 0.000 0.543 154 S N 3.830 119.590 115.700 0.099 0.000 2.540 154 S HA 0.140 4.610 4.470 0.001 0.000 0.222 154 S C 0.111 174.826 174.600 0.191 0.000 1.008 154 S CA -0.212 58.061 58.200 0.122 0.000 0.939 154 S CB 0.022 63.289 63.200 0.113 0.000 0.865 154 S HN 0.814 nan 8.310 nan 0.000 0.499 155 H N 0.496 119.586 119.070 0.034 0.000 3.159 155 H HA 0.457 5.014 4.556 0.001 0.000 0.313 155 H C -1.044 174.181 175.328 -0.172 0.000 1.071 155 H CA -0.451 55.535 56.048 -0.104 0.000 1.451 155 H CB 1.016 30.624 29.762 -0.258 0.000 2.075 155 H HN 0.257 nan 8.280 nan 0.000 0.443 156 R N 3.292 123.494 120.500 -0.497 0.000 2.428 156 R HA 0.443 4.784 4.340 0.001 0.000 0.294 156 R C -0.440 175.412 176.300 -0.747 0.000 1.000 156 R CA -0.142 55.623 56.100 -0.560 0.000 0.960 156 R CB 0.926 31.004 30.300 -0.371 0.000 1.076 156 R HN 0.721 nan 8.270 nan 0.000 0.475 157 T N 0.493 114.758 114.554 -0.482 0.000 2.910 157 T HA 0.080 4.431 4.350 0.001 0.000 0.293 157 T C 1.350 175.910 174.700 -0.233 0.000 1.015 157 T CA -0.244 61.720 62.100 -0.228 0.000 1.094 157 T CB 1.530 70.473 68.868 0.125 0.000 0.968 157 T HN 0.752 nan 8.240 nan 0.000 0.521 158 T N -0.771 113.686 114.554 -0.160 0.000 2.985 158 T HA 0.103 4.454 4.350 0.001 0.000 0.266 158 T C 0.492 175.055 174.700 -0.228 0.000 1.076 158 T CA 0.336 62.335 62.100 -0.167 0.000 1.135 158 T CB -0.229 68.575 68.868 -0.106 0.000 0.890 158 T HN 0.741 nan 8.240 nan 0.000 0.480 159 E N 0.687 120.682 120.200 -0.341 0.000 2.222 159 E HA 0.516 4.866 4.350 0.001 0.000 0.272 159 E C -0.709 175.371 176.600 -0.868 0.000 0.982 159 E CA -0.773 55.246 56.400 -0.635 0.000 0.842 159 E CB 1.462 30.649 29.700 -0.854 0.000 1.144 159 E HN 0.283 nan 8.360 nan 0.000 0.397 160 K N 1.177 121.132 120.400 -0.742 0.000 2.208 160 K HA 0.489 4.809 4.320 0.001 0.000 0.247 160 K C -0.846 175.470 176.600 -0.473 0.000 0.953 160 K CA -0.778 55.263 56.287 -0.409 0.000 0.837 160 K CB 1.685 34.091 32.500 -0.157 0.000 1.131 160 K HN 0.375 nan 8.250 nan 0.000 0.431 161 W N 1.339 122.733 121.300 0.158 0.000 3.029 161 W HA 0.283 4.943 4.660 0.001 0.000 0.339 161 W C -2.458 174.249 176.519 0.313 0.000 1.198 161 W CA -1.798 55.687 57.345 0.233 0.000 1.148 161 W CB 1.231 30.866 29.460 0.292 0.000 1.451 161 W HN 0.331 nan 8.180 nan 0.000 0.564 162 P HA 0.050 nan 4.420 nan 0.000 0.275 162 P C -0.486 176.950 177.300 0.227 0.000 1.227 162 P CA 0.005 63.289 63.100 0.306 0.000 0.781 162 P CB 0.743 32.573 31.700 0.218 0.000 0.906 163 F N 6.579 126.490 119.950 -0.065 0.000 2.590 163 F HA 0.040 4.568 4.527 0.001 0.000 0.389 163 F C -1.023 174.618 175.800 -0.265 0.000 1.049 163 F CA -1.800 56.005 58.000 -0.325 0.000 1.199 163 F CB 0.021 38.919 39.000 -0.170 0.000 1.058 163 F HN 0.316 nan 8.300 nan 0.000 0.556 164 P HA -0.123 nan 4.420 nan 0.000 0.226 164 P C 0.545 177.744 177.300 -0.169 0.000 1.153 164 P CA 1.208 64.120 63.100 -0.314 0.000 0.777 164 P CB 0.247 31.805 31.700 -0.238 0.000 0.794 165 D N 0.108 120.235 120.400 -0.455 0.000 2.224 165 D HA -0.036 4.604 4.640 0.001 0.000 0.205 165 D C 2.104 178.437 176.300 0.056 0.000 0.965 165 D CA 1.309 55.208 54.000 -0.168 0.000 0.852 165 D CB -0.322 40.329 40.800 -0.248 0.000 0.947 165 D HN 0.145 nan 8.370 nan 0.000 0.494 166 A N 0.391 123.262 122.820 0.085 0.000 1.884 166 A HA 0.112 4.433 4.320 0.001 0.000 0.212 166 A C 2.027 179.686 177.584 0.125 0.000 1.265 166 A CA 0.072 52.190 52.037 0.136 0.000 0.626 166 A CB -0.739 18.369 19.000 0.180 0.000 0.943 166 A HN 0.206 nan 8.150 nan 0.000 0.466 167 I N 0.313 120.933 120.570 0.083 0.000 2.567 167 I HA -0.135 4.035 4.170 0.001 0.000 0.257 167 I C 2.001 178.119 176.117 0.001 0.000 1.184 167 I CA 1.171 62.507 61.300 0.060 0.000 1.451 167 I CB -0.145 37.894 38.000 0.064 0.000 1.089 167 I HN 0.333 nan 8.210 nan 0.000 0.441 168 G N -1.001 107.755 108.800 -0.074 0.000 2.559 168 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 168 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 168 G C 0.864 175.556 174.900 -0.345 0.000 1.126 168 G CA 0.516 45.419 45.100 -0.329 0.000 0.778 168 G HN 0.542 nan 8.290 nan 0.000 0.543 169 H N -1.411 117.613 119.070 -0.077 0.000 2.893 169 H HA 0.374 4.931 4.556 0.001 0.000 0.270 169 H C 1.677 177.030 175.328 0.041 0.000 1.095 169 H CA -0.060 55.992 56.048 0.006 0.000 1.186 169 H CB 0.777 30.534 29.762 -0.009 0.000 1.562 169 H HN 0.267 nan 8.280 nan 0.000 0.536 170 G N 1.353 110.226 108.800 0.123 0.000 2.212 170 G HA2 -0.305 3.655 3.960 0.001 0.000 0.255 170 G HA3 -0.305 3.655 3.960 0.001 0.000 0.255 170 G C 0.014 174.975 174.900 0.102 0.000 1.062 170 G CA -0.251 44.913 45.100 0.108 0.000 0.815 170 G HN 0.330 nan 8.290 nan 0.000 0.497 171 R N -1.105 119.458 120.500 0.105 0.000 2.532 171 R HA 0.459 4.800 4.340 0.001 0.000 0.272 171 R C 1.193 177.538 176.300 0.075 0.000 1.032 171 R CA -0.182 55.969 56.100 0.084 0.000 1.089 171 R CB 0.459 30.806 30.300 0.079 0.000 1.098 171 R HN 0.268 nan 8.270 nan 0.000 0.526 172 N N 0.393 119.129 118.700 0.061 0.000 2.424 172 N HA -0.055 4.685 4.740 0.001 0.000 0.178 172 N C -0.125 175.417 175.510 0.054 0.000 1.060 172 N CA 0.410 53.493 53.050 0.055 0.000 0.901 172 N CB 0.321 38.833 38.487 0.042 0.000 0.979 172 N HN 0.541 nan 8.380 nan 0.000 0.451 173 D N 0.920 121.353 120.400 0.055 0.000 2.403 173 D HA -0.044 4.596 4.640 0.001 0.000 0.227 173 D C 1.744 178.086 176.300 0.070 0.000 0.995 173 D CA 0.383 54.413 54.000 0.050 0.000 0.928 173 D CB -0.105 40.723 40.800 0.047 0.000 0.887 173 D HN 0.293 nan 8.370 nan 0.000 0.529 174 A N 1.025 123.902 122.820 0.094 0.000 1.940 174 A HA 0.009 4.330 4.320 0.001 0.000 0.221 174 A C 1.863 179.518 177.584 0.119 0.000 1.190 174 A CA 1.817 53.933 52.037 0.132 0.000 0.647 174 A CB -1.200 17.873 19.000 0.122 0.000 0.821 174 A HN 0.443 nan 8.150 nan 0.000 0.457 175 G N -1.443 107.402 108.800 0.074 0.000 2.633 175 G HA2 -0.188 3.772 3.960 0.001 0.000 0.263 175 G HA3 -0.188 3.772 3.960 0.001 0.000 0.263 175 G C -0.295 174.660 174.900 0.091 0.000 1.310 175 G CA 0.304 45.435 45.100 0.051 0.000 0.914 175 G HN 0.826 nan 8.290 nan 0.000 0.569 176 E N 0.124 120.369 120.200 0.076 0.000 2.308 176 E HA 0.541 4.892 4.350 0.001 0.000 0.275 176 E C -0.852 175.821 176.600 0.122 0.000 0.890 176 E CA -0.469 56.001 56.400 0.116 0.000 0.754 176 E CB 2.139 31.869 29.700 0.049 0.000 1.207 176 E HN 0.529 nan 8.360 nan 0.000 0.426 177 E N 2.426 122.770 120.200 0.240 0.000 2.366 177 E HA 0.355 4.705 4.350 0.001 0.000 0.278 177 E C -2.685 174.077 176.600 0.270 0.000 0.923 177 E CA -1.979 54.570 56.400 0.247 0.000 0.761 177 E CB 3.089 32.999 29.700 0.351 0.000 1.231 177 E HN 0.231 nan 8.360 nan 0.000 0.443 178 P HA 0.131 nan 4.420 nan 0.000 0.281 178 P C -0.674 176.597 177.300 -0.049 0.000 1.264 178 P CA -0.376 62.729 63.100 0.008 0.000 0.824 178 P CB 1.092 32.693 31.700 -0.166 0.000 1.092 179 T N -1.539 112.942 114.554 -0.121 0.000 2.918 179 T HA 0.605 4.955 4.350 0.001 0.000 0.286 179 T C -0.829 173.746 174.700 -0.208 0.000 1.026 179 T CA -0.474 61.510 62.100 -0.193 0.000 1.031 179 T CB 0.589 69.243 68.868 -0.357 0.000 1.046 179 T HN 0.233 nan 8.240 nan 0.000 0.479 180 Y N -0.547 119.796 120.300 0.071 0.000 2.468 180 Y HA 0.382 4.932 4.550 0.001 0.000 0.342 180 Y C 0.666 176.691 175.900 0.208 0.000 1.021 180 Y CA -0.987 57.173 58.100 0.100 0.000 1.079 180 Y CB 1.742 40.246 38.460 0.073 0.000 1.226 180 Y HN 0.752 nan 8.280 nan 0.000 0.460 181 H N 2.119 121.304 119.070 0.192 0.000 2.818 181 H HA 0.356 4.912 4.556 0.001 0.000 0.269 181 H C -0.924 174.416 175.328 0.019 0.000 1.277 181 H CA -0.674 55.433 56.048 0.099 0.000 1.290 181 H CB 0.477 30.301 29.762 0.103 0.000 1.479 181 H HN 0.281 nan 8.280 nan 0.000 0.507 182 V N 4.603 124.529 119.914 0.019 0.000 2.408 182 V HA 0.041 4.162 4.120 0.001 0.000 0.267 182 V C 0.448 176.271 176.094 -0.452 0.000 1.047 182 V CA -0.547 61.583 62.300 -0.284 0.000 0.937 182 V CB 1.038 32.572 31.823 -0.483 0.000 0.999 182 V HN 0.618 nan 8.190 nan 0.000 0.472 183 K N 4.837 125.022 120.400 -0.357 0.000 2.276 183 K HA 0.457 4.778 4.320 0.001 0.000 0.285 183 K C -1.374 175.026 176.600 -0.333 0.000 1.062 183 K CA -0.348 55.798 56.287 -0.234 0.000 0.918 183 K CB 0.423 32.872 32.500 -0.086 0.000 1.055 183 K HN 0.456 nan 8.250 nan 0.000 0.477 184 F N 2.118 122.083 119.950 0.026 0.000 2.480 184 F HA 0.421 4.949 4.527 0.001 0.000 0.329 184 F C 0.476 176.282 175.800 0.010 0.000 1.091 184 F CA -0.873 57.134 58.000 0.011 0.000 0.972 184 F CB 1.752 40.761 39.000 0.015 0.000 1.150 184 F HN 0.514 nan 8.300 nan 0.000 0.467 185 A N 1.691 124.632 122.820 0.202 0.000 2.366 185 A HA 0.563 4.883 4.320 0.001 0.000 0.272 185 A C 1.159 178.800 177.584 0.094 0.000 1.135 185 A CA 0.125 52.230 52.037 0.113 0.000 0.804 185 A CB 0.265 19.312 19.000 0.079 0.000 1.064 185 A HN 1.055 nan 8.150 nan 0.000 0.499 186 A N 2.354 125.223 122.820 0.082 0.000 1.958 186 A HA -0.204 4.117 4.320 0.001 0.000 0.221 186 A C 1.667 179.283 177.584 0.054 0.000 1.178 186 A CA 2.344 54.428 52.037 0.078 0.000 0.642 186 A CB -0.538 18.520 19.000 0.096 0.000 0.816 186 A HN 0.874 nan 8.150 nan 0.000 0.453 187 E N -0.547 119.681 120.200 0.048 0.000 2.153 187 E HA -0.148 4.202 4.350 0.001 0.000 0.194 187 E C 1.888 178.492 176.600 0.006 0.000 0.988 187 E CA 1.323 57.745 56.400 0.036 0.000 0.811 187 E CB -0.183 29.538 29.700 0.034 0.000 0.746 187 E HN 0.782 nan 8.360 nan 0.000 0.466 188 E N 0.266 120.464 120.200 -0.003 0.000 2.152 188 E HA -0.066 4.284 4.350 0.001 0.000 0.192 188 E C 1.540 178.058 176.600 -0.137 0.000 0.983 188 E CA 0.772 57.153 56.400 -0.033 0.000 0.818 188 E CB 0.016 29.732 29.700 0.026 0.000 0.758 188 E HN 0.258 nan 8.360 nan 0.000 0.467 189 L N -1.254 119.829 121.223 -0.232 0.000 2.116 189 L HA 0.077 4.418 4.340 0.001 0.000 0.200 189 L C 1.379 177.886 176.870 -0.605 0.000 1.084 189 L CA 0.707 55.222 54.840 -0.543 0.000 0.766 189 L CB -0.232 41.337 42.059 -0.817 0.000 0.930 189 L HN 0.103 nan 8.230 nan 0.000 0.453 190 F N -0.395 119.525 119.950 -0.050 0.000 2.678 190 F HA 0.401 4.928 4.527 0.001 0.000 0.305 190 F C 1.525 177.308 175.800 -0.027 0.000 1.090 190 F CA 0.167 58.139 58.000 -0.047 0.000 1.272 190 F CB -0.312 38.646 39.000 -0.070 0.000 1.060 190 F HN 0.176 nan 8.300 nan 0.000 0.576 191 G N 0.700 109.558 108.800 0.097 0.000 2.550 191 G HA2 -0.345 3.616 3.960 0.001 0.000 0.277 191 G HA3 -0.345 3.616 3.960 0.001 0.000 0.277 191 G C 1.218 176.162 174.900 0.074 0.000 1.190 191 G CA 0.335 45.475 45.100 0.067 0.000 0.971 191 G HN 0.171 nan 8.290 nan 0.000 0.559 192 S N 0.559 116.291 115.700 0.054 0.000 2.481 192 S HA 0.064 4.534 4.470 0.001 0.000 0.231 192 S C 1.209 175.832 174.600 0.039 0.000 0.996 192 S CA 1.331 59.556 58.200 0.040 0.000 0.942 192 S CB -0.003 63.213 63.200 0.027 0.000 0.768 192 S HN 0.630 nan 8.310 nan 0.000 0.520 193 D N 2.465 122.897 120.400 0.053 0.000 2.870 193 D HA 0.132 4.772 4.640 0.001 0.000 0.241 193 D C -0.589 175.716 176.300 0.009 0.000 1.234 193 D CA 0.140 54.154 54.000 0.022 0.000 0.844 193 D CB -0.243 40.564 40.800 0.012 0.000 1.051 193 D HN 0.185 nan 8.370 nan 0.000 0.469 194 T N -0.876 113.700 114.554 0.037 0.000 2.861 194 T HA 0.215 4.566 4.350 0.001 0.000 0.287 194 T C 0.015 174.724 174.700 0.014 0.000 1.003 194 T CA -0.810 61.312 62.100 0.036 0.000 0.977 194 T CB 1.959 70.904 68.868 0.128 0.000 0.996 194 T HN -0.194 nan 8.240 nan 0.000 0.448 195 D N 1.271 121.667 120.400 -0.008 0.000 2.643 195 D HA 0.392 5.032 4.640 0.001 0.000 0.244 195 D C 0.536 176.838 176.300 0.004 0.000 1.257 195 D CA -0.149 53.846 54.000 -0.007 0.000 0.831 195 D CB -0.176 40.608 40.800 -0.026 0.000 1.043 195 D HN 0.792 nan 8.370 nan 0.000 0.488 196 G N -2.276 106.538 108.800 0.024 0.000 2.727 196 G HA2 0.491 4.451 3.960 0.001 0.000 0.289 196 G HA3 0.491 4.451 3.960 0.001 0.000 0.289 196 G C 0.589 175.515 174.900 0.043 0.000 1.418 196 G CA -0.247 44.871 45.100 0.031 0.000 0.818 196 G HN 0.017 nan 8.290 nan 0.000 0.486 197 G N -0.713 108.112 108.800 0.042 0.000 2.570 197 G HA2 0.427 4.388 3.960 0.001 0.000 0.209 197 G HA3 0.427 4.388 3.960 0.001 0.000 0.209 197 G C 0.610 175.545 174.900 0.058 0.000 1.168 197 G CA 1.369 46.495 45.100 0.044 0.000 0.831 197 G HN 1.690 nan 8.290 nan 0.000 0.564 198 S N -1.307 114.431 115.700 0.064 0.000 2.547 198 S HA 0.623 5.094 4.470 0.001 0.000 0.270 198 S C -1.544 173.115 174.600 0.098 0.000 1.150 198 S CA -0.721 57.529 58.200 0.084 0.000 0.850 198 S CB 2.358 65.599 63.200 0.068 0.000 1.118 198 S HN 0.347 nan 8.310 nan 0.000 0.461 199 V N 1.827 121.830 119.914 0.149 0.000 2.487 199 V HA 0.561 4.681 4.120 0.001 0.000 0.298 199 V C -0.611 175.619 176.094 0.226 0.000 1.028 199 V CA -0.687 61.721 62.300 0.181 0.000 0.860 199 V CB 1.609 33.558 31.823 0.210 0.000 0.991 199 V HN 0.840 nan 8.190 nan 0.000 0.427 200 V N 5.748 125.745 119.914 0.138 0.000 2.370 200 V HA 0.496 4.617 4.120 0.001 0.000 0.279 200 V C -0.112 176.041 176.094 0.098 0.000 1.029 200 V CA -0.475 61.868 62.300 0.071 0.000 0.870 200 V CB 1.634 33.444 31.823 -0.023 0.000 0.984 200 V HN 0.624 nan 8.190 nan 0.000 0.451 201 V N 3.204 123.205 119.914 0.145 0.000 2.555 201 V HA 0.405 4.526 4.120 0.001 0.000 0.302 201 V C -0.367 175.783 176.094 0.094 0.000 1.038 201 V CA -0.655 61.741 62.300 0.161 0.000 0.887 201 V CB 2.097 34.100 31.823 0.300 0.000 0.991 201 V HN 0.859 nan 8.190 nan 0.000 0.434 202 D N 4.331 124.769 120.400 0.063 0.000 2.441 202 D HA 0.416 5.057 4.640 0.001 0.000 0.221 202 D C -0.619 175.773 176.300 0.153 0.000 1.156 202 D CA 0.108 54.166 54.000 0.098 0.000 0.896 202 D CB 0.280 41.087 40.800 0.013 0.000 1.028 202 D HN 0.401 nan 8.370 nan 0.000 0.509 203 L N 3.633 124.993 121.223 0.230 0.000 2.307 203 L HA 0.420 4.760 4.340 0.001 0.000 0.284 203 L C 0.270 177.347 176.870 0.344 0.000 1.023 203 L CA -1.114 53.946 54.840 0.366 0.000 0.810 203 L CB 1.092 43.382 42.059 0.385 0.000 1.231 203 L HN 0.214 nan 8.230 nan 0.000 0.423 204 F N 1.411 121.502 119.950 0.235 0.000 2.553 204 F HA -0.058 4.469 4.527 0.001 0.000 0.356 204 F C 1.753 177.646 175.800 0.156 0.000 1.142 204 F CA 0.439 58.486 58.000 0.079 0.000 1.322 204 F CB 0.442 39.300 39.000 -0.238 0.000 1.126 204 F HN 0.631 nan 8.300 nan 0.000 0.599 205 E N 2.120 122.599 120.200 0.466 0.000 2.147 205 E HA -0.223 4.127 4.350 0.001 0.000 0.199 205 E C 2.217 178.994 176.600 0.296 0.000 1.005 205 E CA 1.384 58.071 56.400 0.478 0.000 0.810 205 E CB -0.299 29.692 29.700 0.485 0.000 0.736 205 E HN 0.939 nan 8.360 nan 0.000 0.460 206 G N -0.878 108.030 108.800 0.179 0.000 2.535 206 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 206 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 206 G C 0.781 175.852 174.900 0.285 0.000 1.122 206 G CA 0.654 45.806 45.100 0.086 0.000 0.769 206 G HN 0.278 nan 8.290 nan 0.000 0.549 207 Y N -0.002 120.507 120.300 0.348 0.000 2.448 207 Y HA 0.368 4.918 4.550 0.001 0.000 0.289 207 Y C 1.629 177.614 175.900 0.141 0.000 1.114 207 Y CA -0.913 57.325 58.100 0.230 0.000 1.235 207 Y CB -0.249 38.340 38.460 0.216 0.000 1.045 207 Y HN 0.006 nan 8.280 nan 0.000 0.554 208 L N 1.159 122.551 121.223 0.280 0.000 2.431 208 L HA 0.408 4.748 4.340 0.001 0.000 0.260 208 L C -0.039 176.917 176.870 0.144 0.000 1.098 208 L CA -0.720 54.176 54.840 0.094 0.000 0.800 208 L CB 1.176 43.132 42.059 -0.172 0.000 1.210 208 L HN 0.088 nan 8.230 nan 0.000 0.465 209 E N 0.314 120.535 120.200 0.034 0.000 2.375 209 E HA 0.409 4.759 4.350 0.001 0.000 0.280 209 E C -2.944 173.685 176.600 0.048 0.000 0.972 209 E CA -2.044 54.453 56.400 0.162 0.000 0.782 209 E CB 2.124 31.892 29.700 0.113 0.000 1.229 209 E HN 0.193 nan 8.360 nan 0.000 0.439 210 P HA 0.083 nan 4.420 nan 0.000 0.268 210 P C -0.705 176.618 177.300 0.039 0.000 1.204 210 P CA 0.021 63.200 63.100 0.133 0.000 0.768 210 P CB 1.010 32.846 31.700 0.225 0.000 0.842 211 A N 2.779 125.596 122.820 -0.004 0.000 2.274 211 A HA 0.700 5.020 4.320 0.001 0.000 0.309 211 A C -0.010 177.583 177.584 0.014 0.000 1.226 211 A CA -0.143 51.893 52.037 -0.001 0.000 0.853 211 A CB 0.340 19.328 19.000 -0.020 0.000 1.146 211 A HN 0.732 nan 8.150 nan 0.000 0.518 212 A N 0.000 122.831 122.820 0.019 0.000 2.254 212 A HA 0.000 4.320 4.320 0.001 0.000 0.244 212 A CA 0.000 52.049 52.037 0.020 0.000 0.836 212 A CB 0.000 19.016 19.000 0.026 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486