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 1s80_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLTLDVWQHI RQEAKELAEN EPXLASFFHS TILKHQNLGG ALSYLLANKL DATA SEQUENCE ANPIXPAISL REIIEEAYQS NPSIIDCAAC DIQAVRHRDP AVELWSTPLL DATA SEQUENCE YLKGFHAIQS YRITHYLWNQ NRKSLALYLQ NQISVAFDVD IHPAAKIGHG DATA SEQUENCE IXFDHATGIV VGETSVIEND VSILQGVTLG GTGKESGDRH PKVREGVXIG DATA SEQUENCE AGAKILGNIE VGKYAKIGAN SVVLNPVPEY ATAAGVPARI V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.569 174.600 -0.052 0.000 1.055 0 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 0 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 1 L N 3.225 124.422 121.223 -0.043 0.000 2.043 1 L HA -0.133 4.205 4.340 -0.004 0.000 0.212 1 L C 2.122 178.966 176.870 -0.043 0.000 1.075 1 L CA 2.506 57.325 54.840 -0.035 0.000 0.752 1 L CB -0.741 41.312 42.059 -0.010 0.000 0.891 1 L HN 0.893 nan 8.230 nan 0.000 0.432 2 T N 0.238 114.766 114.554 -0.043 0.000 2.684 2 T HA -0.199 4.149 4.350 -0.004 0.000 0.267 2 T C 1.895 176.590 174.700 -0.008 0.000 1.036 2 T CA 1.134 63.212 62.100 -0.036 0.000 1.148 2 T CB -0.148 68.674 68.868 -0.076 0.000 0.863 2 T HN 0.125 nan 8.240 nan 0.000 0.436 3 L N 1.373 122.582 121.223 -0.025 0.000 2.109 3 L HA -0.004 4.334 4.340 -0.004 0.000 0.207 3 L C 2.205 179.038 176.870 -0.062 0.000 1.086 3 L CA 1.604 56.448 54.840 0.007 0.000 0.760 3 L CB -1.418 40.630 42.059 -0.017 0.000 0.910 3 L HN 0.200 nan 8.230 nan 0.000 0.437 4 D N -0.332 119.981 120.400 -0.146 0.000 2.097 4 D HA -0.143 4.494 4.640 -0.004 0.000 0.195 4 D C 2.440 178.472 176.300 -0.446 0.000 0.989 4 D CA 0.945 54.757 54.000 -0.314 0.000 0.827 4 D CB -0.243 40.403 40.800 -0.256 0.000 0.966 4 D HN 0.054 nan 8.370 nan 0.000 0.456 5 V N 0.733 120.473 119.914 -0.291 0.000 2.287 5 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 5 V C 2.143 178.184 176.094 -0.089 0.000 1.053 5 V CA 1.544 63.675 62.300 -0.282 0.000 1.027 5 V CB -0.519 31.279 31.823 -0.043 0.000 0.646 5 V HN 0.420 nan 8.190 nan 0.000 0.447 6 W N 0.468 121.653 121.300 -0.192 0.000 2.354 6 W HA -0.258 4.400 4.660 -0.004 0.000 0.315 6 W C 2.498 178.919 176.519 -0.164 0.000 1.206 6 W CA 1.851 59.115 57.345 -0.134 0.000 1.290 6 W CB -0.180 29.216 29.460 -0.107 0.000 1.152 6 W HN 0.294 nan 8.180 nan 0.000 0.489 7 Q N -0.752 118.870 119.800 -0.297 0.000 2.077 7 Q HA -0.303 4.035 4.340 -0.004 0.000 0.206 7 Q C 2.098 177.836 176.000 -0.437 0.000 0.989 7 Q CA 2.121 57.664 55.803 -0.433 0.000 0.853 7 Q CB -0.625 27.876 28.738 -0.396 0.000 0.907 7 Q HN 0.336 nan 8.270 nan 0.000 0.418 8 H N -0.219 118.606 119.070 -0.407 0.000 2.387 8 H HA -0.094 4.460 4.556 -0.004 0.000 0.299 8 H C 2.065 177.223 175.328 -0.283 0.000 1.090 8 H CA 1.242 57.039 56.048 -0.418 0.000 1.332 8 H CB -0.141 29.083 29.762 -0.897 0.000 1.386 8 H HN 0.275 nan 8.280 nan 0.000 0.516 9 I N 0.374 120.837 120.570 -0.179 0.000 2.286 9 I HA -0.216 3.952 4.170 -0.004 0.000 0.245 9 I C 2.633 178.536 176.117 -0.357 0.000 1.104 9 I CA 0.849 62.046 61.300 -0.172 0.000 1.397 9 I CB -0.088 37.858 38.000 -0.090 0.000 1.072 9 I HN 0.114 nan 8.210 nan 0.000 0.417 10 R N 0.367 120.487 120.500 -0.632 0.000 2.091 10 R HA -0.224 4.114 4.340 -0.004 0.000 0.238 10 R C 2.262 178.353 176.300 -0.348 0.000 1.136 10 R CA 1.499 57.248 56.100 -0.584 0.000 0.959 10 R CB -0.431 29.448 30.300 -0.700 0.000 0.856 10 R HN 0.484 nan 8.270 nan 0.000 0.437 11 Q N 0.313 119.950 119.800 -0.271 0.000 2.167 11 Q HA -0.155 4.182 4.340 -0.004 0.000 0.202 11 Q C 1.831 177.744 176.000 -0.145 0.000 0.970 11 Q CA 1.362 57.061 55.803 -0.173 0.000 0.855 11 Q CB 0.130 28.803 28.738 -0.108 0.000 0.911 11 Q HN 0.448 nan 8.270 nan 0.000 0.438 12 E N 0.351 120.472 120.200 -0.132 0.000 2.072 12 E HA -0.140 4.208 4.350 -0.004 0.000 0.190 12 E C 1.978 178.427 176.600 -0.251 0.000 0.982 12 E CA 0.828 57.151 56.400 -0.128 0.000 0.803 12 E CB -0.120 29.549 29.700 -0.052 0.000 0.755 12 E HN 0.337 nan 8.360 nan 0.000 0.453 13 A N 1.733 124.377 122.820 -0.292 0.000 1.940 13 A HA -0.274 4.043 4.320 -0.004 0.000 0.219 13 A C 1.923 179.245 177.584 -0.437 0.000 1.176 13 A CA 1.706 53.489 52.037 -0.424 0.000 0.631 13 A CB -0.344 18.482 19.000 -0.290 0.000 0.814 13 A HN 0.067 nan 8.150 nan 0.000 0.446 14 K N -0.425 119.793 120.400 -0.304 0.000 2.025 14 K HA -0.132 4.185 4.320 -0.004 0.000 0.207 14 K C 2.018 178.506 176.600 -0.188 0.000 1.049 14 K CA 1.593 57.745 56.287 -0.225 0.000 0.933 14 K CB -0.200 32.205 32.500 -0.158 0.000 0.714 14 K HN 0.623 nan 8.250 nan 0.000 0.438 15 E N 0.983 121.073 120.200 -0.184 0.000 2.031 15 E HA -0.175 4.172 4.350 -0.004 0.000 0.193 15 E C 2.050 178.538 176.600 -0.188 0.000 0.994 15 E CA 1.146 57.459 56.400 -0.144 0.000 0.800 15 E CB -0.136 29.496 29.700 -0.113 0.000 0.752 15 E HN 0.184 nan 8.360 nan 0.000 0.447 16 L N 0.542 121.562 121.223 -0.337 0.000 2.083 16 L HA -0.184 4.154 4.340 -0.004 0.000 0.209 16 L C 2.581 179.208 176.870 -0.404 0.000 1.083 16 L CA 0.956 55.517 54.840 -0.466 0.000 0.752 16 L CB -0.514 41.003 42.059 -0.904 0.000 0.899 16 L HN 0.160 nan 8.230 nan 0.000 0.433 17 A N -0.061 122.513 122.820 -0.411 0.000 1.933 17 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 17 A C 2.167 179.790 177.584 0.065 0.000 1.175 17 A CA 1.811 53.843 52.037 -0.008 0.000 0.628 17 A CB -0.415 18.616 19.000 0.052 0.000 0.814 17 A HN 0.385 nan 8.150 nan 0.000 0.444 18 E N 0.049 120.249 120.200 0.000 0.000 2.106 18 E HA -0.141 4.207 4.350 -0.004 0.000 0.192 18 E C 1.753 178.372 176.600 0.030 0.000 0.984 18 E CA 1.262 57.676 56.400 0.023 0.000 0.806 18 E CB -0.076 29.623 29.700 -0.002 0.000 0.750 18 E HN 0.575 nan 8.360 nan 0.000 0.458 19 N N 0.344 119.054 118.700 0.016 0.000 2.270 19 N HA -0.099 4.639 4.740 -0.004 0.000 0.181 19 N C 0.192 175.746 175.510 0.073 0.000 1.016 19 N CA 0.796 53.866 53.050 0.033 0.000 0.870 19 N CB 0.219 38.717 38.487 0.017 0.000 0.979 19 N HN 0.005 nan 8.380 nan 0.000 0.431 20 E N 0.748 121.022 120.200 0.123 0.000 2.675 20 E HA 0.277 4.625 4.350 -0.004 0.000 0.236 20 E C -2.617 174.100 176.600 0.195 0.000 1.059 20 E CA -2.381 54.120 56.400 0.167 0.000 0.775 20 E CB 1.326 31.169 29.700 0.239 0.000 1.356 20 E HN 0.033 nan 8.360 nan 0.000 0.403 24 A N -0.379 122.657 122.820 0.360 0.000 1.892 24 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 24 A C 2.265 180.097 177.584 0.413 0.000 1.188 24 A CA 2.628 54.924 52.037 0.433 0.000 0.631 24 A CB -0.462 18.713 19.000 0.291 0.000 0.822 24 A HN 0.354 nan 8.150 nan 0.000 0.447 25 S N -1.445 114.417 115.700 0.271 0.000 2.402 25 S HA -0.098 4.370 4.470 -0.004 0.000 0.229 25 S C 1.597 176.330 174.600 0.221 0.000 1.021 25 S CA 1.298 59.627 58.200 0.216 0.000 0.974 25 S CB -0.481 62.803 63.200 0.140 0.000 0.800 25 S HN 0.663 nan 8.310 nan 0.000 0.484 26 F N 1.569 121.536 119.950 0.029 0.000 2.134 26 F HA -0.060 4.464 4.527 -0.004 0.000 0.299 26 F C 1.565 177.303 175.800 -0.103 0.000 1.097 26 F CA 1.253 59.209 58.000 -0.073 0.000 1.264 26 F CB -0.518 38.367 39.000 -0.191 0.000 1.001 26 F HN 0.176 nan 8.300 nan 0.000 0.479 27 F N -0.473 119.420 119.950 -0.094 0.000 2.234 27 F HA -0.174 4.351 4.527 -0.004 0.000 0.299 27 F C 2.702 178.325 175.800 -0.295 0.000 1.087 27 F CA 1.385 59.222 58.000 -0.272 0.000 1.340 27 F CB -0.600 38.326 39.000 -0.123 0.000 1.031 27 F HN 0.072 nan 8.300 nan 0.000 0.500 28 H N -0.606 118.479 119.070 0.025 0.000 2.363 28 H HA -0.077 4.476 4.556 -0.004 0.000 0.301 28 H C 2.448 177.661 175.328 -0.192 0.000 1.074 28 H CA 1.801 57.814 56.048 -0.059 0.000 1.354 28 H CB -0.282 29.471 29.762 -0.016 0.000 1.397 28 H HN 0.242 nan 8.280 nan 0.000 0.516 29 S N -0.401 115.242 115.700 -0.095 0.000 2.436 29 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 29 S C 2.056 176.263 174.600 -0.656 0.000 1.014 29 S CA 1.054 59.083 58.200 -0.284 0.000 0.950 29 S CB -0.225 62.928 63.200 -0.079 0.000 0.784 29 S HN 0.201 nan 8.310 nan 0.000 0.504 30 T N 1.873 116.118 114.554 -0.515 0.000 2.852 30 T HA 0.332 4.680 4.350 -0.004 0.000 0.256 30 T C 1.575 176.211 174.700 -0.105 0.000 1.038 30 T CA 1.083 62.917 62.100 -0.444 0.000 1.141 30 T CB -0.169 68.370 68.868 -0.549 0.000 0.869 30 T HN 0.361 nan 8.240 nan 0.000 0.439 31 I N -0.635 119.865 120.570 -0.117 0.000 3.534 31 I HA 0.207 4.375 4.170 -0.004 0.000 0.251 31 I C 1.831 177.955 176.117 0.012 0.000 1.136 31 I CA 0.209 61.566 61.300 0.095 0.000 1.475 31 I CB 0.079 38.060 38.000 -0.030 0.000 1.526 31 I HN 0.027 nan 8.210 nan 0.000 0.454 32 L N 1.398 122.527 121.223 -0.158 0.000 2.141 32 L HA -0.165 4.172 4.340 -0.004 0.000 0.209 32 L C 2.183 179.015 176.870 -0.063 0.000 1.094 32 L CA 1.417 56.160 54.840 -0.160 0.000 0.763 32 L CB -0.488 41.378 42.059 -0.320 0.000 0.908 32 L HN 0.307 nan 8.230 nan 0.000 0.437 33 K N -1.080 119.238 120.400 -0.137 0.000 2.444 33 K HA 0.023 4.340 4.320 -0.004 0.000 0.193 33 K C 0.175 176.698 176.600 -0.129 0.000 1.024 33 K CA 0.259 56.469 56.287 -0.127 0.000 1.077 33 K CB -0.170 32.242 32.500 -0.146 0.000 0.833 33 K HN 0.302 nan 8.250 nan 0.000 0.517 34 H N 0.143 119.277 119.070 0.107 0.000 2.496 34 H HA 0.242 4.795 4.556 -0.004 0.000 0.342 34 H C 0.475 175.948 175.328 0.241 0.000 1.170 34 H CA -0.951 55.174 56.048 0.129 0.000 1.274 34 H CB 1.537 31.356 29.762 0.095 0.000 1.538 34 H HN 0.033 nan 8.280 nan 0.000 0.542 35 Q N 0.828 120.783 119.800 0.258 0.000 2.392 35 Q HA 0.087 4.424 4.340 -0.004 0.000 0.219 35 Q C -0.307 175.734 176.000 0.067 0.000 0.895 35 Q CA 0.384 56.301 55.803 0.190 0.000 0.929 35 Q CB 0.437 29.224 28.738 0.082 0.000 1.077 35 Q HN 0.677 nan 8.270 nan 0.000 0.532 36 N N -1.563 116.916 118.700 -0.368 0.000 3.039 36 N HA 0.139 4.876 4.740 -0.004 0.000 0.257 36 N C 0.047 174.532 175.510 -1.708 0.000 1.497 36 N CA -0.623 51.764 53.050 -1.105 0.000 0.861 36 N CB 0.365 38.528 38.487 -0.541 0.000 1.479 36 N HN -0.171 nan 8.380 nan 0.000 0.547 37 L N 0.290 120.555 121.223 -1.597 0.000 2.079 37 L HA 0.175 4.513 4.340 -0.004 0.000 0.210 37 L C 1.947 178.498 176.870 -0.532 0.000 1.081 37 L CA 2.425 56.678 54.840 -0.978 0.000 0.752 37 L CB -1.168 40.640 42.059 -0.418 0.000 0.896 37 L HN 0.902 nan 8.230 nan 0.000 0.433 38 G N -1.172 107.351 108.800 -0.461 0.000 2.418 38 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.217 38 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.217 38 G C 1.548 176.385 174.900 -0.105 0.000 1.158 38 G CA 0.617 45.551 45.100 -0.276 0.000 0.771 38 G HN 0.589 nan 8.290 nan 0.000 0.545 39 G N 1.164 109.806 108.800 -0.263 0.000 2.446 39 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.217 39 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.217 39 G C 2.056 176.637 174.900 -0.532 0.000 1.168 39 G CA 1.692 46.564 45.100 -0.380 0.000 0.771 39 G HN 0.679 nan 8.290 nan 0.000 0.551 40 A N 0.085 122.684 122.820 -0.369 0.000 1.930 40 A HA 0.203 4.521 4.320 -0.004 0.000 0.217 40 A C 2.407 180.038 177.584 0.079 0.000 1.175 40 A CA 1.137 53.139 52.037 -0.057 0.000 0.627 40 A CB -0.363 18.755 19.000 0.196 0.000 0.815 40 A HN 0.356 nan 8.150 nan 0.000 0.443 41 L N 0.355 121.618 121.223 0.067 0.000 2.027 41 L HA -0.169 4.169 4.340 -0.004 0.000 0.206 41 L C 3.063 180.050 176.870 0.195 0.000 1.074 41 L CA 1.895 56.841 54.840 0.178 0.000 0.745 41 L CB -0.370 41.784 42.059 0.158 0.000 0.898 41 L HN 0.635 nan 8.230 nan 0.000 0.433 42 S N -1.349 114.466 115.700 0.192 0.000 2.399 42 S HA -0.295 4.173 4.470 -0.004 0.000 0.231 42 S C 1.939 176.576 174.600 0.061 0.000 1.022 42 S CA 1.141 59.383 58.200 0.069 0.000 0.983 42 S CB -0.874 62.306 63.200 -0.033 0.000 0.803 42 S HN 0.520 nan 8.310 nan 0.000 0.480 43 Y N 2.059 122.335 120.300 -0.039 0.000 2.133 43 Y HA 0.016 4.564 4.550 -0.004 0.000 0.287 43 Y C 2.141 178.071 175.900 0.051 0.000 1.134 43 Y CA 1.565 59.670 58.100 0.008 0.000 1.133 43 Y CB -0.409 38.076 38.460 0.043 0.000 0.987 43 Y HN 0.189 nan 8.280 nan 0.000 0.502 44 L N -0.368 121.039 121.223 0.308 0.000 2.017 44 L HA -0.282 4.056 4.340 -0.004 0.000 0.208 44 L C 2.436 179.338 176.870 0.053 0.000 1.073 44 L CA 1.459 56.416 54.840 0.196 0.000 0.745 44 L CB -0.671 41.512 42.059 0.206 0.000 0.894 44 L HN 0.306 nan 8.230 nan 0.000 0.432 45 L N -0.827 120.433 121.223 0.061 0.000 2.046 45 L HA -0.199 4.139 4.340 -0.004 0.000 0.208 45 L C 2.857 179.738 176.870 0.018 0.000 1.077 45 L CA 1.091 55.962 54.840 0.052 0.000 0.747 45 L CB -0.845 41.258 42.059 0.074 0.000 0.896 45 L HN 0.267 nan 8.230 nan 0.000 0.432 46 A N 0.315 123.119 122.820 -0.026 0.000 1.908 46 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 46 A C 2.077 179.615 177.584 -0.075 0.000 1.181 46 A CA 1.963 53.963 52.037 -0.062 0.000 0.627 46 A CB -0.563 18.376 19.000 -0.102 0.000 0.818 46 A HN 0.413 nan 8.150 nan 0.000 0.445 47 N N -0.120 118.517 118.700 -0.104 0.000 2.120 47 N HA -0.110 4.628 4.740 -0.004 0.000 0.188 47 N C 1.566 177.055 175.510 -0.035 0.000 1.024 47 N CA 1.562 54.560 53.050 -0.087 0.000 0.852 47 N CB -0.286 38.151 38.487 -0.083 0.000 1.003 47 N HN 0.569 nan 8.380 nan 0.000 0.424 48 K N 0.062 120.456 120.400 -0.010 0.000 2.366 48 K HA 0.164 4.481 4.320 -0.004 0.000 0.198 48 K C 1.352 177.890 176.600 -0.103 0.000 1.044 48 K CA 0.388 56.668 56.287 -0.011 0.000 0.973 48 K CB 0.261 32.817 32.500 0.093 0.000 0.767 48 K HN 0.126 nan 8.250 nan 0.000 0.475 49 L N 0.354 121.531 121.223 -0.078 0.000 2.640 49 L HA 0.250 4.588 4.340 -0.004 0.000 0.230 49 L C 0.535 177.362 176.870 -0.071 0.000 1.123 49 L CA -0.607 54.161 54.840 -0.120 0.000 0.900 49 L CB 0.202 42.214 42.059 -0.078 0.000 1.146 49 L HN -0.014 nan 8.230 nan 0.000 0.484 50 A N 1.270 124.064 122.820 -0.044 0.000 2.561 50 A HA 0.130 4.448 4.320 -0.004 0.000 0.234 50 A C 0.073 177.657 177.584 -0.000 0.000 1.055 50 A CA 0.569 52.597 52.037 -0.015 0.000 0.756 50 A CB 0.023 19.007 19.000 -0.027 0.000 0.986 50 A HN 0.428 nan 8.150 nan 0.000 0.505 51 N N 1.542 120.267 118.700 0.043 0.000 2.396 51 N HA 0.347 5.084 4.740 -0.004 0.000 0.275 51 N C -2.533 173.005 175.510 0.047 0.000 1.218 51 N CA -1.389 51.696 53.050 0.058 0.000 0.812 51 N CB 1.972 40.541 38.487 0.136 0.000 1.592 51 N HN 0.120 nan 8.380 nan 0.000 0.480 52 P HA 0.039 nan 4.420 nan 0.000 0.219 52 P C 0.543 177.844 177.300 0.001 0.000 1.146 52 P CA 0.922 64.030 63.100 0.012 0.000 0.808 52 P CB 0.283 31.988 31.700 0.008 0.000 0.779 56 A N 0.381 123.181 122.820 -0.034 0.000 1.927 56 A HA -0.223 4.095 4.320 -0.004 0.000 0.220 56 A C 1.836 179.379 177.584 -0.068 0.000 1.185 56 A CA 2.245 54.244 52.037 -0.065 0.000 0.639 56 A CB -0.929 18.008 19.000 -0.105 0.000 0.820 56 A HN 0.672 nan 8.150 nan 0.000 0.451 57 I N -0.949 119.588 120.570 -0.054 0.000 2.361 57 I HA -0.198 3.969 4.170 -0.004 0.000 0.251 57 I C 2.407 178.505 176.117 -0.032 0.000 1.133 57 I CA 1.689 62.965 61.300 -0.040 0.000 1.413 57 I CB -0.009 37.977 38.000 -0.023 0.000 1.073 57 I HN 0.283 nan 8.210 nan 0.000 0.424 58 S N 0.668 116.351 115.700 -0.029 0.000 2.348 58 S HA -0.064 4.404 4.470 -0.004 0.000 0.219 58 S C 1.898 176.479 174.600 -0.032 0.000 1.033 58 S CA 0.854 59.037 58.200 -0.028 0.000 0.974 58 S CB -0.302 62.883 63.200 -0.025 0.000 0.868 58 S HN 0.442 nan 8.310 nan 0.000 0.459 59 L N 1.545 122.752 121.223 -0.026 0.000 2.081 59 L HA -0.186 4.151 4.340 -0.004 0.000 0.212 59 L C 2.820 179.652 176.870 -0.063 0.000 1.080 59 L CA 1.357 56.182 54.840 -0.026 0.000 0.754 59 L CB -0.268 41.786 42.059 -0.009 0.000 0.893 59 L HN 0.262 nan 8.230 nan 0.000 0.433 60 R N 0.110 120.567 120.500 -0.071 0.000 2.091 60 R HA -0.189 4.148 4.340 -0.004 0.000 0.238 60 R C 1.989 178.225 176.300 -0.108 0.000 1.136 60 R CA 1.677 57.721 56.100 -0.092 0.000 0.959 60 R CB -0.255 30.006 30.300 -0.065 0.000 0.856 60 R HN 0.574 nan 8.270 nan 0.000 0.437 61 E N -0.018 120.137 120.200 -0.075 0.000 2.058 61 E HA -0.201 4.147 4.350 -0.004 0.000 0.194 61 E C 2.152 178.697 176.600 -0.092 0.000 0.997 61 E CA 1.325 57.683 56.400 -0.070 0.000 0.801 61 E CB -0.223 29.451 29.700 -0.043 0.000 0.746 61 E HN 0.334 nan 8.360 nan 0.000 0.450 62 I N 1.040 121.561 120.570 -0.081 0.000 2.252 62 I HA -0.261 3.906 4.170 -0.004 0.000 0.245 62 I C 2.404 178.425 176.117 -0.159 0.000 1.102 62 I CA 1.003 62.259 61.300 -0.073 0.000 1.385 62 I CB -0.136 37.847 38.000 -0.028 0.000 1.064 62 I HN 0.073 nan 8.210 nan 0.000 0.414 63 I N 0.361 120.792 120.570 -0.232 0.000 2.226 63 I HA -0.295 3.873 4.170 -0.004 0.000 0.245 63 I C 2.362 178.036 176.117 -0.737 0.000 1.100 63 I CA 1.560 62.584 61.300 -0.460 0.000 1.374 63 I CB -0.357 37.390 38.000 -0.421 0.000 1.057 63 I HN 0.252 nan 8.210 nan 0.000 0.413 64 E N 0.145 120.061 120.200 -0.475 0.000 2.152 64 E HA -0.216 4.131 4.350 -0.004 0.000 0.192 64 E C 2.104 178.567 176.600 -0.229 0.000 0.983 64 E CA 0.537 56.723 56.400 -0.358 0.000 0.818 64 E CB 0.005 29.606 29.700 -0.166 0.000 0.758 64 E HN 0.328 nan 8.360 nan 0.000 0.467 65 E N 0.904 120.987 120.200 -0.195 0.000 2.077 65 E HA -0.191 4.157 4.350 -0.004 0.000 0.193 65 E C 1.973 178.446 176.600 -0.212 0.000 0.989 65 E CA 1.086 57.412 56.400 -0.124 0.000 0.800 65 E CB -0.015 29.653 29.700 -0.052 0.000 0.746 65 E HN 0.206 nan 8.360 nan 0.000 0.452 66 A N 0.419 122.988 122.820 -0.417 0.000 1.908 66 A HA -0.187 4.130 4.320 -0.004 0.000 0.218 66 A C 2.193 179.568 177.584 -0.348 0.000 1.181 66 A CA 1.450 52.998 52.037 -0.816 0.000 0.627 66 A CB -1.120 17.352 19.000 -0.881 0.000 0.818 66 A HN 0.462 nan 8.150 nan 0.000 0.445 67 Y N -0.888 119.240 120.300 -0.286 0.000 2.224 67 Y HA -0.251 4.297 4.550 -0.003 0.000 0.289 67 Y C 2.845 178.655 175.900 -0.149 0.000 1.146 67 Y CA 1.133 59.116 58.100 -0.196 0.000 1.182 67 Y CB -0.166 38.200 38.460 -0.157 0.000 0.983 67 Y HN 0.454 nan 8.280 nan 0.000 0.524 68 Q N 0.114 119.929 119.800 0.024 0.000 2.079 68 Q HA -0.164 4.174 4.340 -0.004 0.000 0.200 68 Q C 2.232 178.228 176.000 -0.007 0.000 0.974 68 Q CA 1.740 57.543 55.803 -0.001 0.000 0.840 68 Q CB 0.008 28.739 28.738 -0.011 0.000 0.898 68 Q HN 0.302 nan 8.270 nan 0.000 0.430 69 S N 0.684 116.370 115.700 -0.023 0.000 2.387 69 S HA -0.044 4.424 4.470 -0.004 0.000 0.226 69 S C 0.784 175.399 174.600 0.026 0.000 1.026 69 S CA 0.729 58.943 58.200 0.024 0.000 0.972 69 S CB 0.093 63.356 63.200 0.105 0.000 0.814 69 S HN 0.287 nan 8.310 nan 0.000 0.477 70 N N 0.428 119.115 118.700 -0.022 0.000 2.752 70 N HA 0.295 5.032 4.740 -0.004 0.000 0.260 70 N C -2.659 172.836 175.510 -0.026 0.000 1.562 70 N CA -2.002 51.048 53.050 0.001 0.000 0.788 70 N CB 1.002 39.510 38.487 0.034 0.000 1.192 70 N HN -0.101 nan 8.380 nan 0.000 0.503 71 P HA -0.133 nan 4.420 nan 0.000 0.220 71 P C 1.027 178.255 177.300 -0.120 0.000 1.144 71 P CA 1.183 64.230 63.100 -0.088 0.000 0.800 71 P CB 0.102 31.759 31.700 -0.072 0.000 0.772 72 S N -1.690 113.965 115.700 -0.075 0.000 2.555 72 S HA -0.012 4.456 4.470 -0.004 0.000 0.230 72 S C 1.853 176.404 174.600 -0.081 0.000 0.978 72 S CA 0.268 58.420 58.200 -0.079 0.000 0.934 72 S CB -1.380 61.795 63.200 -0.041 0.000 0.766 72 S HN 0.100 nan 8.310 nan 0.000 0.533 73 I N 1.231 121.752 120.570 -0.082 0.000 2.286 73 I HA -0.167 4.001 4.170 -0.004 0.000 0.248 73 I C 2.214 178.204 176.117 -0.212 0.000 1.115 73 I CA 1.385 62.631 61.300 -0.090 0.000 1.392 73 I CB -0.347 37.642 38.000 -0.020 0.000 1.065 73 I HN 0.319 nan 8.210 nan 0.000 0.418 74 I N 0.292 120.647 120.570 -0.359 0.000 2.286 74 I HA -0.261 3.907 4.170 -0.004 0.000 0.245 74 I C 2.053 178.045 176.117 -0.209 0.000 1.104 74 I CA 1.197 62.255 61.300 -0.404 0.000 1.397 74 I CB -0.464 37.234 38.000 -0.503 0.000 1.072 74 I HN 0.203 nan 8.210 nan 0.000 0.417 75 D N 0.546 120.844 120.400 -0.171 0.000 2.182 75 D HA -0.190 4.448 4.640 -0.004 0.000 0.201 75 D C 2.278 178.513 176.300 -0.107 0.000 0.986 75 D CA 1.372 55.294 54.000 -0.130 0.000 0.847 75 D CB -0.236 40.481 40.800 -0.139 0.000 0.942 75 D HN 0.410 nan 8.370 nan 0.000 0.467 76 C N 1.167 120.414 119.300 -0.087 0.000 2.429 76 C HA -0.060 4.398 4.460 -0.004 0.000 0.277 76 C C 3.005 178.019 174.990 0.040 0.000 1.262 76 C CA 0.724 59.736 59.018 -0.010 0.000 1.733 76 C CB -0.954 26.802 27.740 0.027 0.000 2.010 76 C HN 0.379 nan 8.230 nan 0.000 0.483 77 A N 0.678 123.505 122.820 0.012 0.000 1.883 77 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 77 A C 2.385 180.117 177.584 0.247 0.000 1.186 77 A CA 2.310 54.420 52.037 0.122 0.000 0.624 77 A CB -1.044 17.994 19.000 0.064 0.000 0.822 77 A HN 0.595 nan 8.150 nan 0.000 0.444 78 A N -1.049 121.843 122.820 0.121 0.000 1.908 78 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 78 A C 2.324 179.995 177.584 0.146 0.000 1.181 78 A CA 1.815 53.926 52.037 0.123 0.000 0.627 78 A CB -1.363 17.662 19.000 0.043 0.000 0.818 78 A HN 0.621 nan 8.150 nan 0.000 0.445 79 C N -0.495 118.868 119.300 0.106 0.000 2.425 79 C HA -0.086 4.372 4.460 -0.004 0.000 0.277 79 C C 2.325 177.415 174.990 0.166 0.000 1.280 79 C CA 1.137 60.230 59.018 0.125 0.000 1.744 79 C CB -1.141 26.669 27.740 0.118 0.000 1.989 79 C HN 0.610 nan 8.230 nan 0.000 0.491 80 D N 0.654 121.173 120.400 0.198 0.000 2.149 80 D HA -0.013 4.625 4.640 -0.004 0.000 0.201 80 D C 1.959 178.389 176.300 0.217 0.000 0.972 80 D CA 0.920 55.054 54.000 0.224 0.000 0.835 80 D CB -0.344 40.620 40.800 0.273 0.000 0.966 80 D HN 0.450 nan 8.370 nan 0.000 0.476 81 I N 0.747 121.438 120.570 0.202 0.000 2.179 81 I HA -0.264 3.904 4.170 -0.004 0.000 0.242 81 I C 2.603 178.757 176.117 0.061 0.000 1.088 81 I CA 1.021 62.315 61.300 -0.009 0.000 1.357 81 I CB -0.258 37.746 38.000 0.006 0.000 1.051 81 I HN 0.002 nan 8.210 nan 0.000 0.409 82 Q N 0.961 120.881 119.800 0.201 0.000 2.135 82 Q HA -0.262 4.076 4.340 -0.004 0.000 0.204 82 Q C 2.303 178.347 176.000 0.072 0.000 0.981 82 Q CA 2.076 57.998 55.803 0.199 0.000 0.856 82 Q CB -0.068 28.848 28.738 0.296 0.000 0.902 82 Q HN 0.576 nan 8.270 nan 0.000 0.425 83 A N -0.057 122.817 122.820 0.089 0.000 1.858 83 A HA -0.167 4.151 4.320 -0.004 0.000 0.216 83 A C 2.206 179.825 177.584 0.058 0.000 1.190 83 A CA 1.850 53.939 52.037 0.087 0.000 0.617 83 A CB -0.880 18.175 19.000 0.093 0.000 0.827 83 A HN 0.300 nan 8.150 nan 0.000 0.443 84 V N 0.166 120.087 119.914 0.012 0.000 2.295 84 V HA -0.277 3.840 4.120 -0.004 0.000 0.246 84 V C 2.612 178.648 176.094 -0.096 0.000 1.049 84 V CA 2.338 64.613 62.300 -0.041 0.000 1.024 84 V CB -1.037 30.739 31.823 -0.078 0.000 0.648 84 V HN 0.664 nan 8.190 nan 0.000 0.447 85 R N -0.684 119.719 120.500 -0.162 0.000 2.091 85 R HA -0.228 4.110 4.340 -0.004 0.000 0.238 85 R C 2.560 178.739 176.300 -0.202 0.000 1.136 85 R CA 1.898 57.833 56.100 -0.274 0.000 0.959 85 R CB -0.497 29.469 30.300 -0.556 0.000 0.856 85 R HN 0.724 nan 8.270 nan 0.000 0.437 86 H N 0.104 119.054 119.070 -0.200 0.000 2.395 86 H HA -0.005 4.548 4.556 -0.004 0.000 0.299 86 H C 1.558 176.838 175.328 -0.079 0.000 1.070 86 H CA 1.441 57.412 56.048 -0.128 0.000 1.356 86 H CB 0.326 30.046 29.762 -0.069 0.000 1.401 86 H HN 0.213 nan 8.280 nan 0.000 0.524 87 R N -0.102 120.353 120.500 -0.075 0.000 2.189 87 R HA 0.022 4.360 4.340 -0.004 0.000 0.203 87 R C 0.142 176.380 176.300 -0.104 0.000 1.012 87 R CA 0.032 56.078 56.100 -0.091 0.000 1.015 87 R CB 0.458 30.773 30.300 0.026 0.000 0.938 87 R HN 0.128 nan 8.270 nan 0.000 0.472 88 D N 0.927 121.266 120.400 -0.102 0.000 2.313 88 D HA 0.105 4.743 4.640 -0.004 0.000 0.239 88 D C -1.869 174.365 176.300 -0.111 0.000 1.142 88 D CA -2.233 51.710 54.000 -0.095 0.000 0.847 88 D CB 1.888 42.626 40.800 -0.103 0.000 1.082 88 D HN -0.114 nan 8.370 nan 0.000 0.480 89 P HA -0.009 nan 4.420 nan 0.000 0.221 89 P C 0.913 178.171 177.300 -0.070 0.000 1.150 89 P CA 0.592 63.640 63.100 -0.088 0.000 0.800 89 P CB 0.298 31.958 31.700 -0.066 0.000 0.787 90 A N -0.488 122.304 122.820 -0.047 0.000 2.015 90 A HA -0.029 4.289 4.320 -0.004 0.000 0.219 90 A C 1.090 178.645 177.584 -0.049 0.000 1.163 90 A CA 0.899 52.918 52.037 -0.031 0.000 0.646 90 A CB -1.139 17.863 19.000 0.004 0.000 0.806 90 A HN 0.075 nan 8.150 nan 0.000 0.448 91 V N 0.890 120.757 119.914 -0.080 0.000 2.408 91 V HA 0.181 4.299 4.120 -0.004 0.000 0.267 91 V C 0.570 176.571 176.094 -0.155 0.000 1.047 91 V CA 0.056 62.293 62.300 -0.106 0.000 0.937 91 V CB 0.730 32.475 31.823 -0.129 0.000 0.999 91 V HN 0.610 nan 8.190 nan 0.000 0.472 92 E N 3.479 123.596 120.200 -0.139 0.000 2.228 92 E HA 0.286 4.634 4.350 -0.004 0.000 0.197 92 E C 0.118 176.573 176.600 -0.241 0.000 0.909 92 E CA -0.041 56.256 56.400 -0.173 0.000 0.911 92 E CB 0.348 29.989 29.700 -0.099 0.000 0.887 92 E HN 0.537 nan 8.360 nan 0.000 0.481 93 L N 0.822 121.956 121.223 -0.148 0.000 2.375 93 L HA 0.142 4.479 4.340 -0.004 0.000 0.271 93 L C 0.378 177.161 176.870 -0.145 0.000 1.107 93 L CA -0.425 54.353 54.840 -0.104 0.000 0.806 93 L CB 0.640 42.711 42.059 0.019 0.000 1.146 93 L HN 0.244 nan 8.230 nan 0.000 0.447 94 W N 0.153 121.409 121.300 -0.074 0.000 2.402 94 W HA -0.165 4.493 4.660 -0.004 0.000 0.286 94 W C 2.726 179.198 176.519 -0.080 0.000 1.221 94 W CA 1.056 58.358 57.345 -0.073 0.000 1.257 94 W CB -0.450 28.988 29.460 -0.036 0.000 1.120 94 W HN 0.731 nan 8.180 nan 0.000 0.551 95 S N -1.166 114.630 115.700 0.161 0.000 2.399 95 S HA -0.179 4.289 4.470 -0.004 0.000 0.231 95 S C 1.651 176.241 174.600 -0.017 0.000 1.022 95 S CA 1.668 59.911 58.200 0.072 0.000 0.983 95 S CB -1.092 62.156 63.200 0.080 0.000 0.803 95 S HN 0.187 nan 8.310 nan 0.000 0.480 96 T N 3.776 118.333 114.554 0.006 0.000 2.652 96 T HA -0.023 4.325 4.350 -0.004 0.000 0.267 96 T C -0.622 174.026 174.700 -0.088 0.000 1.039 96 T CA 1.838 63.959 62.100 0.036 0.000 1.153 96 T CB -1.399 67.529 68.868 0.099 0.000 0.863 96 T HN 0.413 nan 8.240 nan 0.000 0.428 97 P HA -0.048 nan 4.420 nan 0.000 0.215 97 P C 1.718 178.646 177.300 -0.621 0.000 1.153 97 P CA 0.687 63.504 63.100 -0.472 0.000 0.853 97 P CB -0.202 31.091 31.700 -0.678 0.000 0.788 98 L N -1.402 119.543 121.223 -0.463 0.000 2.083 98 L HA -0.130 4.207 4.340 -0.004 0.000 0.209 98 L C 1.777 178.731 176.870 0.140 0.000 1.083 98 L CA 1.924 56.694 54.840 -0.117 0.000 0.752 98 L CB -0.843 41.231 42.059 0.025 0.000 0.899 98 L HN -0.004 nan 8.230 nan 0.000 0.433 99 L N -1.624 119.547 121.223 -0.086 0.000 2.253 99 L HA -0.057 4.281 4.340 -0.004 0.000 0.205 99 L C 1.666 178.521 176.870 -0.024 0.000 1.078 99 L CA 1.598 56.315 54.840 -0.205 0.000 0.805 99 L CB -0.682 40.860 42.059 -0.861 0.000 0.963 99 L HN 0.233 nan 8.230 nan 0.000 0.459 100 Y N -2.497 117.945 120.300 0.237 0.000 2.540 100 Y HA 0.310 4.858 4.550 -0.004 0.000 0.257 100 Y C 0.358 176.318 175.900 0.101 0.000 1.090 100 Y CA -0.665 57.557 58.100 0.204 0.000 1.242 100 Y CB 0.977 39.517 38.460 0.134 0.000 1.325 100 Y HN -0.240 nan 8.280 nan 0.000 0.544 101 L N 3.131 124.367 121.223 0.021 0.000 2.255 101 L HA 0.246 4.583 4.340 -0.004 0.000 0.289 101 L C 1.247 178.046 176.870 -0.119 0.000 1.046 101 L CA -0.250 54.571 54.840 -0.031 0.000 0.816 101 L CB 1.373 43.386 42.059 -0.077 0.000 1.197 101 L HN 0.240 nan 8.230 nan 0.000 0.427 102 K N 2.050 122.490 120.400 0.067 0.000 2.283 102 K HA -0.065 4.253 4.320 -0.004 0.000 0.202 102 K C 1.476 178.021 176.600 -0.091 0.000 1.048 102 K CA 1.263 57.593 56.287 0.071 0.000 0.948 102 K CB 0.063 32.738 32.500 0.291 0.000 0.742 102 K HN 0.686 nan 8.250 nan 0.000 0.458 103 G N 0.993 109.797 108.800 0.007 0.000 2.394 103 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.214 103 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.214 103 G C 1.225 176.100 174.900 -0.042 0.000 1.176 103 G CA 0.392 45.533 45.100 0.069 0.000 0.786 103 G HN 0.370 nan 8.290 nan 0.000 0.533 104 F N 1.498 121.315 119.950 -0.222 0.000 2.095 104 F HA -0.117 4.408 4.527 -0.004 0.000 0.298 104 F C 2.602 178.241 175.800 -0.269 0.000 1.104 104 F CA 2.182 60.027 58.000 -0.258 0.000 1.232 104 F CB -0.576 38.248 39.000 -0.293 0.000 0.987 104 F HN 0.326 nan 8.300 nan 0.000 0.475 105 H N -0.573 118.304 119.070 -0.322 0.000 2.352 105 H HA -0.111 4.443 4.556 -0.004 0.000 0.299 105 H C 2.401 177.276 175.328 -0.756 0.000 1.097 105 H CA 0.918 56.595 56.048 -0.618 0.000 1.311 105 H CB -0.396 28.862 29.762 -0.839 0.000 1.377 105 H HN 0.399 nan 8.280 nan 0.000 0.504 106 A N 0.998 123.431 122.820 -0.645 0.000 1.883 106 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 106 A C 2.379 179.895 177.584 -0.113 0.000 1.186 106 A CA 1.622 53.539 52.037 -0.199 0.000 0.624 106 A CB -0.727 18.296 19.000 0.038 0.000 0.822 106 A HN 0.322 nan 8.150 nan 0.000 0.444 107 I N -0.553 119.837 120.570 -0.301 0.000 2.142 107 I HA -0.283 3.885 4.170 -0.004 0.000 0.240 107 I C 2.655 178.681 176.117 -0.152 0.000 1.078 107 I CA 1.352 62.448 61.300 -0.339 0.000 1.343 107 I CB -0.406 37.246 38.000 -0.581 0.000 1.046 107 I HN 0.279 nan 8.210 nan 0.000 0.405 108 Q N 0.416 120.023 119.800 -0.322 0.000 2.170 108 Q HA -0.135 4.202 4.340 -0.004 0.000 0.203 108 Q C 2.420 178.380 176.000 -0.066 0.000 0.976 108 Q CA 1.577 57.233 55.803 -0.245 0.000 0.858 108 Q CB -0.646 27.832 28.738 -0.433 0.000 0.907 108 Q HN 0.446 nan 8.270 nan 0.000 0.433 109 S N 0.399 116.089 115.700 -0.015 0.000 2.371 109 S HA -0.135 4.333 4.470 -0.004 0.000 0.224 109 S C 1.698 176.339 174.600 0.069 0.000 1.029 109 S CA 0.940 59.186 58.200 0.077 0.000 0.978 109 S CB -0.439 62.890 63.200 0.215 0.000 0.833 109 S HN 0.541 nan 8.310 nan 0.000 0.466 110 Y N 2.965 123.262 120.300 -0.005 0.000 2.151 110 Y HA -0.188 4.360 4.550 -0.004 0.000 0.284 110 Y C 2.121 178.045 175.900 0.039 0.000 1.166 110 Y CA 1.492 59.592 58.100 -0.001 0.000 1.163 110 Y CB -0.351 38.075 38.460 -0.057 0.000 0.974 110 Y HN 0.054 nan 8.280 nan 0.000 0.511 111 R N -0.045 120.236 120.500 -0.365 0.000 2.105 111 R HA -0.157 4.181 4.340 -0.004 0.000 0.239 111 R C 2.025 178.230 176.300 -0.158 0.000 1.135 111 R CA 1.570 57.450 56.100 -0.368 0.000 0.967 111 R CB -0.354 29.898 30.300 -0.081 0.000 0.861 111 R HN 0.387 nan 8.270 nan 0.000 0.442 112 I N 0.905 121.433 120.570 -0.070 0.000 2.202 112 I HA -0.218 3.949 4.170 -0.004 0.000 0.242 112 I C 2.678 178.834 176.117 0.064 0.000 1.091 112 I CA 1.951 63.256 61.300 0.008 0.000 1.368 112 I CB -1.771 36.221 38.000 -0.013 0.000 1.058 112 I HN 0.279 nan 8.210 nan 0.000 0.410 113 T N -1.854 112.697 114.554 -0.005 0.000 2.867 113 T HA -0.251 4.097 4.350 -0.004 0.000 0.268 113 T C 1.947 176.687 174.700 0.067 0.000 1.057 113 T CA 1.652 63.779 62.100 0.044 0.000 1.136 113 T CB -0.759 68.127 68.868 0.031 0.000 0.874 113 T HN 0.359 nan 8.240 nan 0.000 0.466 114 H N 0.229 119.177 119.070 -0.203 0.000 2.321 114 H HA -0.068 4.486 4.556 -0.004 0.000 0.300 114 H C 2.003 177.370 175.328 0.065 0.000 1.087 114 H CA 1.926 57.890 56.048 -0.139 0.000 1.319 114 H CB -0.819 28.677 29.762 -0.443 0.000 1.379 114 H HN 0.511 nan 8.280 nan 0.000 0.501 115 Y N 0.540 120.801 120.300 -0.065 0.000 2.128 115 Y HA -0.227 4.321 4.550 -0.004 0.000 0.284 115 Y C 2.216 178.094 175.900 -0.036 0.000 1.154 115 Y CA 1.946 60.011 58.100 -0.060 0.000 1.149 115 Y CB -0.565 37.884 38.460 -0.019 0.000 0.976 115 Y HN 0.235 nan 8.280 nan 0.000 0.505 116 L N -0.835 120.385 121.223 -0.005 0.000 2.083 116 L HA -0.258 4.080 4.340 -0.004 0.000 0.209 116 L C 2.571 179.397 176.870 -0.073 0.000 1.083 116 L CA 1.390 56.183 54.840 -0.079 0.000 0.752 116 L CB -0.770 41.335 42.059 0.076 0.000 0.899 116 L HN 0.545 nan 8.230 nan 0.000 0.433 117 W N 1.319 122.516 121.300 -0.172 0.000 2.381 117 W HA -0.177 4.482 4.660 -0.003 0.000 0.301 117 W C 2.037 178.448 176.519 -0.179 0.000 1.205 117 W CA 1.376 58.640 57.345 -0.136 0.000 1.285 117 W CB -0.150 29.258 29.460 -0.087 0.000 1.133 117 W HN 0.277 nan 8.180 nan 0.000 0.521 118 N N 0.223 118.878 118.700 -0.075 0.000 2.331 118 N HA -0.126 4.612 4.740 -0.004 0.000 0.180 118 N C 1.411 176.771 175.510 -0.251 0.000 1.019 118 N CA 1.026 53.975 53.050 -0.168 0.000 0.881 118 N CB -0.624 37.748 38.487 -0.192 0.000 0.972 118 N HN 0.278 nan 8.380 nan 0.000 0.435 119 Q N 0.675 120.266 119.800 -0.348 0.000 2.373 119 Q HA 0.075 4.412 4.340 -0.004 0.000 0.206 119 Q C -0.243 175.606 176.000 -0.252 0.000 0.942 119 Q CA -0.128 55.475 55.803 -0.332 0.000 0.953 119 Q CB -0.577 27.879 28.738 -0.471 0.000 1.022 119 Q HN 0.391 nan 8.270 nan 0.000 0.502 120 N N 1.353 119.884 118.700 -0.281 0.000 2.735 120 N HA -0.188 4.550 4.740 -0.004 0.000 0.248 120 N C -0.876 174.485 175.510 -0.249 0.000 1.083 120 N CA 0.159 53.030 53.050 -0.299 0.000 0.703 120 N CB -0.195 38.155 38.487 -0.229 0.000 1.005 120 N HN 0.271 nan 8.380 nan 0.000 0.550 121 R N 0.800 121.167 120.500 -0.221 0.000 3.301 121 R HA 0.166 4.503 4.340 -0.004 0.000 0.286 121 R C 0.877 177.109 176.300 -0.114 0.000 1.386 121 R CA -0.451 55.565 56.100 -0.140 0.000 1.607 121 R CB 0.504 30.751 30.300 -0.089 0.000 1.305 121 R HN 0.172 nan 8.270 nan 0.000 0.637 122 K N 0.031 120.305 120.400 -0.210 0.000 2.217 122 K HA -0.029 4.289 4.320 -0.004 0.000 0.202 122 K C 1.433 178.044 176.600 0.018 0.000 1.051 122 K CA 0.963 57.128 56.287 -0.204 0.000 0.952 122 K CB 0.256 32.433 32.500 -0.539 0.000 0.736 122 K HN 0.141 nan 8.250 nan 0.000 0.453 123 S N 1.757 117.453 115.700 -0.007 0.000 2.355 123 S HA -0.057 4.410 4.470 -0.004 0.000 0.222 123 S C 1.873 176.530 174.600 0.095 0.000 1.031 123 S CA 0.748 58.974 58.200 0.043 0.000 0.993 123 S CB -0.143 63.059 63.200 0.002 0.000 0.859 123 S HN 0.235 nan 8.310 nan 0.000 0.453 124 L N 1.064 122.329 121.223 0.070 0.000 2.046 124 L HA -0.139 4.198 4.340 -0.004 0.000 0.208 124 L C 2.654 179.632 176.870 0.180 0.000 1.077 124 L CA 1.330 56.242 54.840 0.120 0.000 0.747 124 L CB -0.698 41.399 42.059 0.064 0.000 0.896 124 L HN 0.358 nan 8.230 nan 0.000 0.432 125 A N 0.028 122.943 122.820 0.160 0.000 1.883 125 A HA -0.215 4.103 4.320 -0.004 0.000 0.217 125 A C 2.132 179.814 177.584 0.162 0.000 1.186 125 A CA 1.502 53.656 52.037 0.194 0.000 0.624 125 A CB -0.660 18.548 19.000 0.347 0.000 0.822 125 A HN 0.444 nan 8.150 nan 0.000 0.444 126 L N -2.165 119.171 121.223 0.188 0.000 2.093 126 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 126 L C 2.592 179.525 176.870 0.105 0.000 1.085 126 L CA 1.609 56.525 54.840 0.127 0.000 0.755 126 L CB -0.720 41.433 42.059 0.157 0.000 0.904 126 L HN 0.600 nan 8.230 nan 0.000 0.435 127 Y N 1.109 121.430 120.300 0.035 0.000 2.128 127 Y HA -0.272 4.276 4.550 -0.003 0.000 0.284 127 Y C 2.288 178.194 175.900 0.010 0.000 1.154 127 Y CA 1.649 59.760 58.100 0.017 0.000 1.149 127 Y CB -0.302 38.164 38.460 0.010 0.000 0.976 127 Y HN -0.001 nan 8.280 nan 0.000 0.505 128 L N 0.241 121.397 121.223 -0.111 0.000 2.217 128 L HA -0.195 4.142 4.340 -0.004 0.000 0.211 128 L C 2.676 179.469 176.870 -0.129 0.000 1.107 128 L CA 1.541 56.271 54.840 -0.184 0.000 0.783 128 L CB -0.635 41.424 42.059 0.000 0.000 0.919 128 L HN 0.362 nan 8.230 nan 0.000 0.442 129 Q N 0.650 120.410 119.800 -0.068 0.000 2.084 129 Q HA -0.260 4.077 4.340 -0.004 0.000 0.202 129 Q C 2.034 177.991 176.000 -0.071 0.000 0.978 129 Q CA 1.926 57.700 55.803 -0.049 0.000 0.844 129 Q CB -0.111 28.586 28.738 -0.068 0.000 0.898 129 Q HN 0.544 nan 8.270 nan 0.000 0.426 130 N N -0.872 117.761 118.700 -0.112 0.000 2.058 130 N HA -0.197 4.540 4.740 -0.004 0.000 0.191 130 N C 1.793 177.194 175.510 -0.182 0.000 1.037 130 N CA 1.174 54.152 53.050 -0.121 0.000 0.848 130 N CB 0.052 38.471 38.487 -0.113 0.000 1.021 130 N HN 0.291 nan 8.380 nan 0.000 0.422 131 Q N 0.830 120.444 119.800 -0.310 0.000 2.135 131 Q HA -0.113 4.224 4.340 -0.004 0.000 0.204 131 Q C 2.269 178.101 176.000 -0.281 0.000 0.981 131 Q CA 0.981 56.586 55.803 -0.330 0.000 0.856 131 Q CB -0.356 28.111 28.738 -0.452 0.000 0.902 131 Q HN 0.578 nan 8.270 nan 0.000 0.425 132 I N 0.099 120.560 120.570 -0.182 0.000 2.252 132 I HA -0.238 3.929 4.170 -0.004 0.000 0.245 132 I C 2.585 178.677 176.117 -0.042 0.000 1.102 132 I CA 1.043 62.296 61.300 -0.079 0.000 1.385 132 I CB -0.302 37.772 38.000 0.124 0.000 1.064 132 I HN 0.118 nan 8.210 nan 0.000 0.414 133 S N 0.318 115.999 115.700 -0.031 0.000 2.368 133 S HA -0.137 4.331 4.470 -0.004 0.000 0.225 133 S C 2.032 176.611 174.600 -0.036 0.000 1.030 133 S CA 1.499 59.699 58.200 0.000 0.000 0.999 133 S CB -0.169 63.026 63.200 -0.008 0.000 0.844 133 S HN 0.237 nan 8.310 nan 0.000 0.459 134 V N 1.505 121.357 119.914 -0.104 0.000 2.488 134 V HA 0.081 4.199 4.120 -0.004 0.000 0.246 134 V C 2.762 178.759 176.094 -0.161 0.000 1.046 134 V CA 1.430 63.665 62.300 -0.108 0.000 1.053 134 V CB -0.968 30.787 31.823 -0.114 0.000 0.679 134 V HN 0.588 nan 8.190 nan 0.000 0.458 135 A N -0.973 121.644 122.820 -0.338 0.000 1.930 135 A HA 0.011 4.329 4.320 -0.004 0.000 0.215 135 A C 1.857 179.213 177.584 -0.380 0.000 1.176 135 A CA 1.454 53.166 52.037 -0.540 0.000 0.632 135 A CB -0.317 18.024 19.000 -1.099 0.000 0.819 135 A HN 0.565 nan 8.150 nan 0.000 0.445 136 F N -1.398 118.587 119.950 0.058 0.000 2.767 136 F HA 0.169 4.694 4.527 -0.004 0.000 0.323 136 F C -0.009 175.841 175.800 0.082 0.000 1.091 136 F CA -0.094 57.961 58.000 0.092 0.000 1.192 136 F CB 0.774 39.844 39.000 0.116 0.000 1.056 136 F HN 0.102 nan 8.300 nan 0.000 0.571 137 D N 1.265 121.775 120.400 0.183 0.000 2.945 137 D HA -0.131 4.507 4.640 -0.004 0.000 0.225 137 D C -0.607 175.774 176.300 0.134 0.000 1.158 137 D CA 0.384 54.457 54.000 0.123 0.000 0.805 137 D CB -1.652 39.212 40.800 0.107 0.000 1.098 137 D HN 0.070 nan 8.370 nan 0.000 0.426 138 V N 0.726 120.747 119.914 0.179 0.000 2.487 138 V HA 0.337 4.454 4.120 -0.004 0.000 0.298 138 V C 0.049 176.223 176.094 0.133 0.000 1.028 138 V CA -0.673 61.729 62.300 0.170 0.000 0.860 138 V CB 2.421 34.399 31.823 0.258 0.000 0.991 138 V HN -0.060 nan 8.190 nan 0.000 0.427 139 D N 4.953 125.403 120.400 0.084 0.000 2.472 139 D HA 0.478 5.116 4.640 -0.004 0.000 0.234 139 D C -0.670 175.658 176.300 0.047 0.000 1.088 139 D CA -0.109 53.925 54.000 0.056 0.000 0.882 139 D CB 0.730 41.548 40.800 0.031 0.000 1.037 139 D HN 0.436 nan 8.370 nan 0.000 0.520 140 I N 3.060 123.667 120.570 0.061 0.000 2.378 140 I HA 0.159 4.327 4.170 -0.004 0.000 0.291 140 I C 0.452 176.592 176.117 0.039 0.000 0.992 140 I CA -0.998 60.321 61.300 0.031 0.000 1.154 140 I CB 1.779 39.783 38.000 0.007 0.000 1.315 140 I HN 0.285 nan 8.210 nan 0.000 0.448 141 H N 8.087 127.110 119.070 -0.079 0.000 2.764 141 H HA 0.137 4.691 4.556 -0.004 0.000 0.341 141 H C -1.892 173.390 175.328 -0.078 0.000 1.072 141 H CA -1.307 54.667 56.048 -0.122 0.000 1.444 141 H CB 1.841 31.479 29.762 -0.207 0.000 1.458 141 H HN 0.334 nan 8.280 nan 0.000 0.572 142 P HA -0.126 nan 4.420 nan 0.000 0.218 142 P C 0.776 178.033 177.300 -0.071 0.000 1.146 142 P CA 1.752 64.741 63.100 -0.186 0.000 0.813 142 P CB 0.137 31.620 31.700 -0.362 0.000 0.778 143 A N -1.026 121.664 122.820 -0.217 0.000 2.208 143 A HA 0.354 4.671 4.320 -0.004 0.000 0.209 143 A C 1.248 178.909 177.584 0.129 0.000 1.161 143 A CA 0.326 52.282 52.037 -0.136 0.000 0.782 143 A CB -0.998 17.826 19.000 -0.294 0.000 0.816 143 A HN 0.228 nan 8.150 nan 0.000 0.477 144 A N 0.595 123.490 122.820 0.124 0.000 2.466 144 A HA 0.386 4.704 4.320 -0.004 0.000 0.238 144 A C 0.213 177.797 177.584 0.000 0.000 1.074 144 A CA 0.106 52.149 52.037 0.010 0.000 0.774 144 A CB 0.112 19.039 19.000 -0.122 0.000 1.015 144 A HN 0.377 nan 8.150 nan 0.000 0.498 145 K N 1.806 122.176 120.400 -0.049 0.000 2.316 145 K HA 0.533 4.850 4.320 -0.004 0.000 0.267 145 K C -1.311 175.224 176.600 -0.108 0.000 1.025 145 K CA 0.122 56.363 56.287 -0.076 0.000 0.896 145 K CB 1.174 33.678 32.500 0.006 0.000 1.124 145 K HN 0.590 nan 8.250 nan 0.000 0.451 146 I N 1.870 122.370 120.570 -0.115 0.000 2.447 146 I HA 0.225 4.393 4.170 -0.004 0.000 0.287 146 I C 0.803 176.889 176.117 -0.051 0.000 1.023 146 I CA -0.763 60.461 61.300 -0.126 0.000 1.083 146 I CB 1.985 39.809 38.000 -0.292 0.000 1.245 146 I HN 0.648 nan 8.210 nan 0.000 0.434 147 G N 4.821 113.571 108.800 -0.083 0.000 2.489 147 G HA2 0.255 4.213 3.960 -0.004 0.000 0.271 147 G HA3 0.255 4.213 3.960 -0.004 0.000 0.271 147 G C -0.249 174.602 174.900 -0.082 0.000 1.427 147 G CA -0.217 44.817 45.100 -0.110 0.000 1.057 147 G HN 0.752 nan 8.290 nan 0.000 0.532 148 H N -3.217 115.847 119.070 -0.011 0.000 2.737 148 H HA 0.511 5.065 4.556 -0.004 0.000 0.358 148 H C 0.686 176.015 175.328 0.001 0.000 1.187 148 H CA -0.450 55.595 56.048 -0.006 0.000 1.221 148 H CB 1.198 30.963 29.762 0.005 0.000 1.799 148 H HN 1.450 nan 8.280 nan 0.000 0.568 149 G N 0.554 109.464 108.800 0.183 0.000 2.137 149 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.237 149 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.237 149 G C -0.356 174.577 174.900 0.055 0.000 1.002 149 G CA 0.312 45.484 45.100 0.120 0.000 0.702 149 G HN 0.481 nan 8.290 nan 0.000 0.515 153 D N 3.209 123.639 120.400 0.051 0.000 2.348 153 D HA 0.194 4.831 4.640 -0.004 0.000 0.253 153 D C 1.035 177.249 176.300 -0.143 0.000 1.161 153 D CA 1.354 55.268 54.000 -0.143 0.000 0.876 153 D CB 0.402 41.089 40.800 -0.189 0.000 1.160 153 D HN 0.577 nan 8.370 nan 0.000 0.459 154 H N 2.039 121.141 119.070 0.054 0.000 4.897 154 H HA -0.306 4.247 4.556 -0.004 0.000 0.105 154 H C 0.685 176.049 175.328 0.061 0.000 0.627 154 H CA 1.174 57.251 56.048 0.049 0.000 1.200 154 H CB -1.937 27.841 29.762 0.026 0.000 0.673 154 H HN 0.676 nan 8.280 nan 0.000 0.577 155 A N 1.718 124.625 122.820 0.146 0.000 1.536 155 A HA -0.078 4.240 4.320 -0.004 0.000 0.257 155 A C 0.439 178.093 177.584 0.116 0.000 1.138 155 A CA 1.961 54.062 52.037 0.107 0.000 0.999 155 A CB -0.739 18.369 19.000 0.179 0.000 1.057 155 A HN 0.525 nan 8.150 nan 0.000 0.231 156 T N 0.891 115.491 114.554 0.077 0.000 2.937 156 T HA 0.640 4.987 4.350 -0.004 0.000 0.297 156 T C 1.044 175.762 174.700 0.030 0.000 0.991 156 T CA 0.619 62.761 62.100 0.069 0.000 0.990 156 T CB 1.555 70.465 68.868 0.070 0.000 0.991 156 T HN 2.283 nan 8.240 nan 0.000 0.440 157 G N 3.193 112.010 108.800 0.028 0.000 2.143 157 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.248 157 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.248 157 G C 0.171 175.056 174.900 -0.026 0.000 0.991 157 G CA -0.343 44.759 45.100 0.004 0.000 0.689 157 G HN 0.761 nan 8.290 nan 0.000 0.522 158 I N 0.432 120.978 120.570 -0.041 0.000 2.588 158 I HA 0.346 4.514 4.170 -0.004 0.000 0.283 158 I C 0.479 176.559 176.117 -0.061 0.000 1.119 158 I CA -0.134 61.099 61.300 -0.113 0.000 1.419 158 I CB 1.242 39.097 38.000 -0.242 0.000 1.394 158 I HN -0.086 nan 8.210 nan 0.000 0.562 159 V N 7.293 127.159 119.914 -0.079 0.000 2.577 159 V HA 0.359 4.477 4.120 -0.004 0.000 0.303 159 V C -0.381 175.665 176.094 -0.080 0.000 1.042 159 V CA -0.615 61.654 62.300 -0.050 0.000 0.872 159 V CB 2.081 33.885 31.823 -0.032 0.000 0.998 159 V HN 0.371 nan 8.190 nan 0.000 0.423 160 V N 3.853 123.721 119.914 -0.077 0.000 2.407 160 V HA 0.662 4.780 4.120 -0.004 0.000 0.291 160 V C 0.793 176.770 176.094 -0.194 0.000 1.018 160 V CA -0.368 61.857 62.300 -0.124 0.000 0.842 160 V CB 1.705 33.470 31.823 -0.097 0.000 0.996 160 V HN 0.950 nan 8.190 nan 0.000 0.426 161 G N 2.120 110.690 108.800 -0.383 0.000 2.569 161 G HA2 0.252 4.209 3.960 -0.004 0.000 0.249 161 G HA3 0.252 4.209 3.960 -0.004 0.000 0.249 161 G C 0.726 175.171 174.900 -0.758 0.000 1.216 161 G CA 0.037 44.655 45.100 -0.802 0.000 0.845 161 G HN 0.891 nan 8.290 nan 0.000 0.568 162 E N -0.344 119.451 120.200 -0.675 0.000 2.187 162 E HA -0.180 4.168 4.350 -0.004 0.000 0.199 162 E C 1.664 178.123 176.600 -0.236 0.000 1.004 162 E CA 1.770 57.827 56.400 -0.572 0.000 0.813 162 E CB 0.072 29.332 29.700 -0.734 0.000 0.736 162 E HN 0.419 nan 8.360 nan 0.000 0.468 163 T N 0.050 114.576 114.554 -0.047 0.000 3.054 163 T HA 0.147 4.495 4.350 -0.004 0.000 0.255 163 T C -0.117 174.637 174.700 0.091 0.000 1.035 163 T CA -0.129 62.065 62.100 0.157 0.000 0.941 163 T CB 0.480 69.570 68.868 0.370 0.000 1.026 163 T HN -0.006 nan 8.240 nan 0.000 0.533 164 S N 1.461 117.133 115.700 -0.047 0.000 2.568 164 S HA 0.332 4.800 4.470 -0.004 0.000 0.282 164 S C -0.012 174.569 174.600 -0.032 0.000 1.338 164 S CA -0.412 57.766 58.200 -0.037 0.000 1.045 164 S CB 1.028 64.154 63.200 -0.124 0.000 0.873 164 S HN 0.129 nan 8.310 nan 0.000 0.516 165 V N 3.624 123.523 119.914 -0.024 0.000 2.531 165 V HA 0.470 4.588 4.120 -0.004 0.000 0.301 165 V C -0.468 175.594 176.094 -0.053 0.000 1.034 165 V CA -0.520 61.759 62.300 -0.035 0.000 0.865 165 V CB 1.370 33.183 31.823 -0.017 0.000 0.995 165 V HN 0.735 nan 8.190 nan 0.000 0.424 166 I N 3.905 124.433 120.570 -0.070 0.000 2.411 166 I HA 0.416 4.584 4.170 -0.004 0.000 0.284 166 I C 0.448 176.513 176.117 -0.086 0.000 1.012 166 I CA -0.387 60.870 61.300 -0.071 0.000 1.119 166 I CB 1.511 39.478 38.000 -0.055 0.000 1.261 166 I HN 0.625 nan 8.210 nan 0.000 0.448 167 E N 4.112 124.254 120.200 -0.097 0.000 2.397 167 E HA 0.162 4.510 4.350 -0.004 0.000 0.254 167 E C -0.245 176.260 176.600 -0.158 0.000 1.231 167 E CA -0.725 55.602 56.400 -0.121 0.000 0.954 167 E CB 0.593 30.220 29.700 -0.121 0.000 1.024 167 E HN 0.413 nan 8.360 nan 0.000 0.481 168 N N 2.012 120.584 118.700 -0.214 0.000 2.292 168 N HA -0.096 4.642 4.740 -0.004 0.000 0.242 168 N C -0.367 175.036 175.510 -0.177 0.000 1.243 168 N CA 0.706 53.591 53.050 -0.275 0.000 0.851 168 N CB 0.069 38.339 38.487 -0.363 0.000 1.093 168 N HN 0.444 nan 8.380 nan 0.000 0.450 169 D N -1.744 118.585 120.400 -0.118 0.000 3.076 169 D HA -0.161 4.477 4.640 -0.004 0.000 0.218 169 D C -0.612 175.649 176.300 -0.066 0.000 1.156 169 D CA 0.515 54.481 54.000 -0.057 0.000 0.921 169 D CB -1.392 39.383 40.800 -0.042 0.000 1.113 169 D HN 0.164 nan 8.370 nan 0.000 0.418 170 V N 0.529 120.401 119.914 -0.071 0.000 2.686 170 V HA 0.287 4.405 4.120 -0.004 0.000 0.295 170 V C 0.913 177.017 176.094 0.016 0.000 1.055 170 V CA 0.193 62.462 62.300 -0.053 0.000 1.050 170 V CB 1.850 33.642 31.823 -0.053 0.000 0.984 170 V HN 0.070 nan 8.190 nan 0.000 0.482 171 S N 4.938 120.644 115.700 0.012 0.000 2.478 171 S HA 0.698 5.166 4.470 -0.004 0.000 0.312 171 S C -0.575 174.027 174.600 0.003 0.000 1.094 171 S CA -0.409 57.813 58.200 0.037 0.000 1.081 171 S CB 0.835 64.053 63.200 0.029 0.000 1.007 171 S HN 0.505 nan 8.310 nan 0.000 0.475 172 I N 4.260 124.827 120.570 -0.004 0.000 2.478 172 I HA 0.337 4.504 4.170 -0.004 0.000 0.287 172 I C -0.625 175.414 176.117 -0.129 0.000 1.042 172 I CA -0.680 60.538 61.300 -0.136 0.000 1.067 172 I CB 1.403 39.178 38.000 -0.375 0.000 1.233 172 I HN 0.277 nan 8.210 nan 0.000 0.431 173 L N 4.490 125.659 121.223 -0.089 0.000 2.569 173 L HA 0.324 4.662 4.340 -0.004 0.000 0.247 173 L C 0.524 177.360 176.870 -0.056 0.000 1.135 173 L CA -0.520 54.305 54.840 -0.024 0.000 0.812 173 L CB 0.760 42.831 42.059 0.021 0.000 1.431 173 L HN 0.618 nan 8.230 nan 0.000 0.499 174 Q N 0.270 120.081 119.800 0.018 0.000 2.432 174 Q HA 0.131 4.468 4.340 -0.004 0.000 0.264 174 Q C 0.654 176.633 176.000 -0.035 0.000 1.035 174 Q CA 0.458 56.262 55.803 0.000 0.000 0.908 174 Q CB 0.052 28.813 28.738 0.039 0.000 1.280 174 Q HN 0.819 nan 8.270 nan 0.000 0.455 175 G N 0.861 109.636 108.800 -0.042 0.000 2.155 175 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.257 175 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.257 175 G C -0.077 174.787 174.900 -0.061 0.000 0.983 175 G CA 0.190 45.265 45.100 -0.042 0.000 0.676 175 G HN 0.558 nan 8.290 nan 0.000 0.528 176 V N 0.862 120.718 119.914 -0.098 0.000 2.546 176 V HA 0.606 4.724 4.120 -0.004 0.000 0.284 176 V C 0.701 176.728 176.094 -0.112 0.000 1.050 176 V CA 0.314 62.546 62.300 -0.112 0.000 0.981 176 V CB 1.664 33.391 31.823 -0.160 0.000 0.990 176 V HN 0.269 nan 8.190 nan 0.000 0.474 177 T N 6.415 120.921 114.554 -0.080 0.000 2.792 177 T HA 0.553 4.901 4.350 -0.004 0.000 0.280 177 T C -0.389 174.276 174.700 -0.057 0.000 0.990 177 T CA -0.329 61.733 62.100 -0.063 0.000 0.960 177 T CB 0.831 69.679 68.868 -0.033 0.000 0.939 177 T HN 0.380 nan 8.240 nan 0.000 0.439 178 L N 3.934 125.119 121.223 -0.064 0.000 2.283 178 L HA 0.667 5.005 4.340 -0.004 0.000 0.281 178 L C 0.872 177.752 176.870 0.017 0.000 1.033 178 L CA -0.349 54.468 54.840 -0.039 0.000 0.848 178 L CB 0.274 42.291 42.059 -0.069 0.000 1.226 178 L HN 0.977 nan 8.230 nan 0.000 0.429 179 G N 1.459 110.309 108.800 0.083 0.000 2.479 179 G HA2 0.340 4.298 3.960 -0.004 0.000 0.686 179 G HA3 0.340 4.298 3.960 -0.004 0.000 0.686 179 G C -0.205 174.819 174.900 0.208 0.000 1.295 179 G CA -0.322 44.910 45.100 0.220 0.000 0.922 179 G HN 1.056 nan 8.290 nan 0.000 0.582 180 G N -0.920 107.929 108.800 0.082 0.000 2.860 180 G HA2 0.399 4.357 3.960 -0.004 0.000 0.547 180 G HA3 0.399 4.357 3.960 -0.004 0.000 0.547 180 G C -0.133 174.752 174.900 -0.026 0.000 1.103 180 G CA 0.736 45.828 45.100 -0.014 0.000 1.126 180 G HN 1.642 nan 8.290 nan 0.000 0.490 181 T N 0.753 115.270 114.554 -0.061 0.000 2.928 181 T HA 0.692 5.040 4.350 -0.004 0.000 0.284 181 T C 1.922 176.598 174.700 -0.039 0.000 1.008 181 T CA 1.253 63.329 62.100 -0.041 0.000 1.057 181 T CB 1.133 69.974 68.868 -0.045 0.000 1.018 181 T HN 2.093 nan 8.240 nan 0.000 0.493 182 G N 2.604 111.389 108.800 -0.025 0.000 2.669 182 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.365 182 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.365 182 G C 0.847 175.734 174.900 -0.023 0.000 1.119 182 G CA 1.875 46.962 45.100 -0.021 0.000 0.908 182 G HN 0.729 nan 8.290 nan 0.000 0.615 183 K N 0.923 121.306 120.400 -0.028 0.000 2.562 183 K HA 0.219 4.537 4.320 -0.004 0.000 0.218 183 K C 0.968 177.546 176.600 -0.036 0.000 1.374 183 K CA 0.937 57.208 56.287 -0.026 0.000 0.996 183 K CB 0.374 32.865 32.500 -0.015 0.000 1.127 183 K HN 0.789 nan 8.250 nan 0.000 0.603 184 E N 0.949 121.120 120.200 -0.048 0.000 2.458 184 E HA 0.001 4.348 4.350 -0.004 0.000 0.264 184 E C -0.204 176.361 176.600 -0.059 0.000 1.097 184 E CA -0.008 56.362 56.400 -0.050 0.000 0.973 184 E CB 0.841 30.508 29.700 -0.054 0.000 0.963 184 E HN 0.096 nan 8.360 nan 0.000 0.451 185 S N 1.352 117.026 115.700 -0.043 0.000 2.704 185 S HA 0.610 5.078 4.470 -0.004 0.000 0.305 185 S C 0.209 174.786 174.600 -0.039 0.000 1.107 185 S CA -0.122 58.056 58.200 -0.037 0.000 0.993 185 S CB 1.123 64.315 63.200 -0.013 0.000 1.110 185 S HN 1.488 nan 8.310 nan 0.000 0.534 186 G N 1.902 110.685 108.800 -0.027 0.000 2.686 186 G HA2 0.010 3.968 3.960 -0.004 0.000 0.211 186 G HA3 0.010 3.968 3.960 -0.004 0.000 0.211 186 G C -0.171 174.710 174.900 -0.032 0.000 0.829 186 G CA 0.338 45.429 45.100 -0.015 0.000 0.993 186 G HN 1.431 nan 8.290 nan 0.000 0.330 187 D N -0.090 120.292 120.400 -0.030 0.000 3.515 187 D HA -0.139 4.498 4.640 -0.004 0.000 0.247 187 D C 1.149 177.388 176.300 -0.103 0.000 1.084 187 D CA 1.168 55.148 54.000 -0.034 0.000 1.030 187 D CB -0.293 40.500 40.800 -0.011 0.000 0.946 187 D HN 0.846 nan 8.370 nan 0.000 0.420 188 R N 0.596 120.953 120.500 -0.237 0.000 2.476 188 R HA 0.275 4.613 4.340 -0.004 0.000 0.276 188 R C 0.099 176.102 176.300 -0.494 0.000 0.941 188 R CA -0.014 55.840 56.100 -0.410 0.000 1.088 188 R CB 0.558 30.494 30.300 -0.607 0.000 1.216 188 R HN 0.385 nan 8.270 nan 0.000 0.533 189 H N -0.864 118.186 119.070 -0.035 0.000 2.797 189 H HA 0.411 4.964 4.556 -0.004 0.000 0.372 189 H C -2.557 172.749 175.328 -0.036 0.000 1.168 189 H CA -2.501 53.524 56.048 -0.039 0.000 1.163 189 H CB 1.692 31.424 29.762 -0.049 0.000 1.778 189 H HN -0.217 nan 8.280 nan 0.000 0.551 190 P HA 0.035 nan 4.420 nan 0.000 0.269 190 P C -0.847 176.462 177.300 0.015 0.000 1.215 190 P CA -0.325 62.792 63.100 0.029 0.000 0.780 190 P CB 0.660 32.365 31.700 0.009 0.000 0.898 191 K N 1.610 122.007 120.400 -0.005 0.000 2.414 191 K HA 0.311 4.629 4.320 -0.004 0.000 0.251 191 K C -0.889 175.689 176.600 -0.037 0.000 1.037 191 K CA -0.678 55.599 56.287 -0.017 0.000 0.980 191 K CB 0.700 33.192 32.500 -0.013 0.000 1.280 191 K HN 0.171 nan 8.250 nan 0.000 0.451 192 V N 4.509 124.394 119.914 -0.048 0.000 2.455 192 V HA 0.201 4.319 4.120 -0.004 0.000 0.273 192 V C 0.805 176.845 176.094 -0.091 0.000 1.045 192 V CA -0.549 61.709 62.300 -0.068 0.000 0.976 192 V CB 0.499 32.281 31.823 -0.069 0.000 0.993 192 V HN 0.470 nan 8.190 nan 0.000 0.475 193 R N 2.410 122.841 120.500 -0.114 0.000 2.541 193 R HA 0.355 4.693 4.340 -0.004 0.000 0.254 193 R C 0.395 176.561 176.300 -0.223 0.000 1.130 193 R CA -0.858 55.155 56.100 -0.144 0.000 1.152 193 R CB 0.427 30.648 30.300 -0.133 0.000 1.222 193 R HN 0.783 nan 8.270 nan 0.000 0.579 194 E N 0.237 120.281 120.200 -0.260 0.000 2.502 194 E HA 0.000 4.348 4.350 -0.004 0.000 0.261 194 E C 0.373 176.562 176.600 -0.684 0.000 0.974 194 E CA 1.145 57.331 56.400 -0.358 0.000 0.936 194 E CB 0.214 29.749 29.700 -0.275 0.000 0.926 194 E HN 0.717 nan 8.360 nan 0.000 0.459 195 G N 2.786 111.246 108.800 -0.566 0.000 2.168 195 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.263 195 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.263 195 G C 0.477 175.139 174.900 -0.396 0.000 0.977 195 G CA 0.357 45.078 45.100 -0.633 0.000 0.659 195 G HN 0.460 nan 8.290 nan 0.000 0.533 199 G N 3.498 112.283 108.800 -0.025 0.000 2.634 199 G HA2 0.606 4.563 3.960 -0.004 0.000 0.255 199 G HA3 0.606 4.563 3.960 -0.004 0.000 0.255 199 G C 0.229 175.114 174.900 -0.024 0.000 1.205 199 G CA -0.151 44.939 45.100 -0.016 0.000 0.884 199 G HN 0.857 nan 8.290 nan 0.000 0.549 200 A N -0.658 122.153 122.820 -0.015 0.000 2.520 200 A HA 0.523 4.840 4.320 -0.004 0.000 0.245 200 A C 1.622 179.190 177.584 -0.026 0.000 1.072 200 A CA 1.161 53.186 52.037 -0.019 0.000 0.761 200 A CB -0.345 18.648 19.000 -0.011 0.000 1.004 200 A HN 2.555 nan 8.150 nan 0.000 0.499 201 G N 1.101 109.881 108.800 -0.034 0.000 2.225 201 G HA2 0.107 4.064 3.960 -0.004 0.000 0.254 201 G HA3 0.107 4.064 3.960 -0.004 0.000 0.254 201 G C 0.729 175.610 174.900 -0.032 0.000 0.988 201 G CA 0.467 45.548 45.100 -0.031 0.000 0.625 201 G HN 2.288 nan 8.290 nan 0.000 0.527 202 A N -0.153 122.645 122.820 -0.036 0.000 2.565 202 A HA 0.538 4.855 4.320 -0.004 0.000 0.237 202 A C 0.377 177.938 177.584 -0.038 0.000 1.053 202 A CA 1.089 53.105 52.037 -0.034 0.000 0.755 202 A CB 0.270 19.248 19.000 -0.037 0.000 0.980 202 A HN 0.399 nan 8.150 nan 0.000 0.506 203 K N 1.572 121.954 120.400 -0.029 0.000 2.358 203 K HA 0.640 4.958 4.320 -0.004 0.000 0.260 203 K C -1.035 175.552 176.600 -0.021 0.000 0.956 203 K CA 0.087 56.359 56.287 -0.025 0.000 0.834 203 K CB 1.338 33.827 32.500 -0.017 0.000 1.102 203 K HN 0.560 nan 8.250 nan 0.000 0.431 204 I N 5.528 126.086 120.570 -0.020 0.000 2.411 204 I HA 0.335 4.503 4.170 -0.004 0.000 0.284 204 I C -0.875 175.241 176.117 -0.001 0.000 1.012 204 I CA -0.697 60.594 61.300 -0.015 0.000 1.119 204 I CB 0.842 38.828 38.000 -0.024 0.000 1.261 204 I HN 0.275 nan 8.210 nan 0.000 0.448 205 L N 5.794 127.016 121.223 -0.002 0.000 2.346 205 L HA 0.880 5.218 4.340 -0.004 0.000 0.276 205 L C 0.487 177.351 176.870 -0.011 0.000 1.006 205 L CA -0.614 54.227 54.840 0.002 0.000 0.817 205 L CB 1.772 43.829 42.059 -0.004 0.000 1.272 205 L HN 0.818 nan 8.230 nan 0.000 0.421 206 G N 2.097 110.882 108.800 -0.024 0.000 2.707 206 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.686 206 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.686 206 G C -0.564 174.311 174.900 -0.041 0.000 1.315 206 G CA -0.726 44.343 45.100 -0.052 0.000 0.832 206 G HN 0.779 nan 8.290 nan 0.000 0.573 207 N N 0.416 119.082 118.700 -0.055 0.000 2.892 207 N HA 0.337 5.075 4.740 -0.004 0.000 0.300 207 N C 0.583 176.082 175.510 -0.019 0.000 1.211 207 N CA 0.413 53.443 53.050 -0.033 0.000 1.158 207 N CB -0.892 37.570 38.487 -0.041 0.000 1.455 207 N HN 0.891 nan 8.380 nan 0.000 0.524 208 I N -1.965 118.597 120.570 -0.013 0.000 2.740 208 I HA 0.568 4.736 4.170 -0.004 0.000 0.303 208 I C -0.275 175.835 176.117 -0.012 0.000 1.044 208 I CA -1.033 60.260 61.300 -0.012 0.000 1.064 208 I CB 1.864 39.856 38.000 -0.012 0.000 1.249 208 I HN -0.094 nan 8.210 nan 0.000 0.433 209 E N 3.931 124.123 120.200 -0.013 0.000 2.259 209 E HA 0.301 4.649 4.350 -0.004 0.000 0.281 209 E C -0.890 175.696 176.600 -0.023 0.000 1.037 209 E CA -0.434 55.956 56.400 -0.018 0.000 0.854 209 E CB 2.287 31.978 29.700 -0.014 0.000 1.051 209 E HN 0.439 nan 8.360 nan 0.000 0.409 210 V N 3.211 123.104 119.914 -0.034 0.000 2.333 210 V HA 0.298 4.415 4.120 -0.004 0.000 0.274 210 V C 0.824 176.880 176.094 -0.063 0.000 1.028 210 V CA -0.663 61.611 62.300 -0.043 0.000 0.851 210 V CB 1.315 33.109 31.823 -0.048 0.000 1.000 210 V HN 0.706 nan 8.190 nan 0.000 0.456 211 G N 4.152 112.917 108.800 -0.058 0.000 2.569 211 G HA2 0.325 4.282 3.960 -0.004 0.000 0.249 211 G HA3 0.325 4.282 3.960 -0.004 0.000 0.249 211 G C 0.068 174.881 174.900 -0.145 0.000 1.216 211 G CA -0.692 44.362 45.100 -0.077 0.000 0.845 211 G HN 0.908 nan 8.290 nan 0.000 0.568 212 K N -0.283 120.008 120.400 -0.182 0.000 2.524 212 K HA -0.011 4.307 4.320 -0.004 0.000 0.279 212 K C -0.563 175.807 176.600 -0.384 0.000 0.993 212 K CA 0.066 56.166 56.287 -0.312 0.000 1.030 212 K CB -0.030 32.342 32.500 -0.213 0.000 0.891 212 K HN 0.658 nan 8.250 nan 0.000 0.488 213 Y N -1.131 118.975 120.300 -0.324 0.000 4.604 213 Y HA -0.339 4.209 4.550 -0.004 0.000 0.230 213 Y C 0.625 176.412 175.900 -0.188 0.000 1.066 213 Y CA 0.519 58.442 58.100 -0.296 0.000 1.990 213 Y CB -2.136 36.040 38.460 -0.474 0.000 1.619 213 Y HN 0.836 nan 8.280 nan 0.000 0.649 214 A N 0.354 123.124 122.820 -0.084 0.000 2.406 214 A HA 0.552 4.870 4.320 -0.004 0.000 0.243 214 A C 0.330 177.914 177.584 0.001 0.000 1.082 214 A CA -0.167 51.859 52.037 -0.018 0.000 0.786 214 A CB 0.428 19.406 19.000 -0.036 0.000 1.029 214 A HN 0.229 nan 8.150 nan 0.000 0.495 215 K N 0.964 121.377 120.400 0.022 0.000 2.292 215 K HA 0.567 4.884 4.320 -0.004 0.000 0.257 215 K C -0.936 175.667 176.600 0.005 0.000 0.940 215 K CA -0.216 56.082 56.287 0.017 0.000 0.811 215 K CB 1.591 34.111 32.500 0.034 0.000 1.120 215 K HN 0.457 nan 8.250 nan 0.000 0.428 216 I N 2.344 122.910 120.570 -0.006 0.000 2.354 216 I HA 0.372 4.540 4.170 -0.004 0.000 0.292 216 I C 0.940 177.053 176.117 -0.008 0.000 0.989 216 I CA -0.755 60.539 61.300 -0.011 0.000 1.188 216 I CB 1.097 39.083 38.000 -0.023 0.000 1.342 216 I HN 0.650 nan 8.210 nan 0.000 0.457 217 G N 3.969 112.766 108.800 -0.005 0.000 2.539 217 G HA2 0.487 4.445 3.960 -0.004 0.000 0.258 217 G HA3 0.487 4.445 3.960 -0.004 0.000 0.258 217 G C 0.086 174.981 174.900 -0.009 0.000 1.202 217 G CA -0.406 44.692 45.100 -0.004 0.000 0.851 217 G HN 0.822 nan 8.290 nan 0.000 0.556 218 A N 0.826 123.641 122.820 -0.009 0.000 2.531 218 A HA 0.307 4.624 4.320 -0.004 0.000 0.236 218 A C 1.194 178.770 177.584 -0.013 0.000 1.062 218 A CA 0.471 52.501 52.037 -0.012 0.000 0.760 218 A CB -0.201 18.793 19.000 -0.011 0.000 0.995 218 A HN 1.102 nan 8.150 nan 0.000 0.501 219 N N -0.333 118.357 118.700 -0.017 0.000 2.681 219 N HA -0.148 4.590 4.740 -0.004 0.000 0.250 219 N C -0.221 175.280 175.510 -0.014 0.000 1.133 219 N CA 1.473 54.513 53.050 -0.016 0.000 0.732 219 N CB -1.540 36.939 38.487 -0.014 0.000 1.107 219 N HN 0.595 nan 8.380 nan 0.000 0.559 220 S N -0.316 115.375 115.700 -0.015 0.000 2.562 220 S HA 0.491 4.959 4.470 -0.004 0.000 0.275 220 S C 0.455 175.047 174.600 -0.014 0.000 1.281 220 S CA -0.654 57.539 58.200 -0.013 0.000 1.045 220 S CB 2.054 65.247 63.200 -0.011 0.000 0.962 220 S HN 0.063 nan 8.310 nan 0.000 0.503 221 V N 4.082 123.989 119.914 -0.011 0.000 2.328 221 V HA 0.304 4.422 4.120 -0.004 0.000 0.278 221 V C -0.345 175.743 176.094 -0.010 0.000 1.021 221 V CA -0.597 61.696 62.300 -0.011 0.000 0.838 221 V CB 1.232 33.049 31.823 -0.010 0.000 0.999 221 V HN 0.657 nan 8.190 nan 0.000 0.447 222 V N 7.167 127.074 119.914 -0.012 0.000 2.333 222 V HA 0.337 4.455 4.120 -0.004 0.000 0.274 222 V C 0.642 176.730 176.094 -0.010 0.000 1.028 222 V CA -0.109 62.184 62.300 -0.011 0.000 0.851 222 V CB 1.338 33.153 31.823 -0.014 0.000 1.000 222 V HN 0.766 nan 8.190 nan 0.000 0.456 223 L N 3.103 124.321 121.223 -0.009 0.000 2.609 223 L HA 0.371 4.709 4.340 -0.004 0.000 0.230 223 L C 0.394 177.258 176.870 -0.009 0.000 1.087 223 L CA 0.223 55.057 54.840 -0.010 0.000 0.874 223 L CB 0.145 42.199 42.059 -0.009 0.000 1.114 223 L HN 0.551 nan 8.230 nan 0.000 0.488 224 N N -0.185 118.511 118.700 -0.008 0.000 2.362 224 N HA 0.417 5.155 4.740 -0.004 0.000 0.299 224 N C -2.624 172.883 175.510 -0.006 0.000 1.170 224 N CA -1.795 51.251 53.050 -0.006 0.000 0.825 224 N CB 0.775 39.260 38.487 -0.003 0.000 1.299 224 N HN -0.289 nan 8.380 nan 0.000 0.502 225 P HA 0.060 nan 4.420 nan 0.000 0.265 225 P C -0.599 176.700 177.300 -0.002 0.000 1.193 225 P CA -0.035 63.062 63.100 -0.005 0.000 0.765 225 P CB 0.537 32.235 31.700 -0.003 0.000 0.823 226 V N 6.002 125.913 119.914 -0.005 0.000 2.370 226 V HA 0.321 4.439 4.120 -0.004 0.000 0.283 226 V C -1.841 174.254 176.094 0.003 0.000 1.023 226 V CA -1.910 60.390 62.300 -0.001 0.000 0.857 226 V CB 1.215 33.034 31.823 -0.007 0.000 0.985 226 V HN 0.568 nan 8.190 nan 0.000 0.443 227 P HA 0.172 nan 4.420 nan 0.000 0.272 227 P C -0.139 177.184 177.300 0.040 0.000 1.230 227 P CA -0.459 62.660 63.100 0.032 0.000 0.788 227 P CB 0.613 32.342 31.700 0.048 0.000 0.949 228 E N 0.347 120.577 120.200 0.051 0.000 2.568 228 E HA -0.144 4.204 4.350 -0.004 0.000 0.262 228 E C -0.205 176.489 176.600 0.157 0.000 0.961 228 E CA 0.647 57.060 56.400 0.022 0.000 0.945 228 E CB -0.426 29.340 29.700 0.110 0.000 0.924 228 E HN 0.435 nan 8.360 nan 0.000 0.467 229 Y N -2.041 118.319 120.300 0.099 0.000 4.899 229 Y HA -0.338 4.210 4.550 -0.004 0.000 0.241 229 Y C 0.565 176.498 175.900 0.056 0.000 0.976 229 Y CA 0.494 58.648 58.100 0.091 0.000 1.952 229 Y CB -1.914 36.583 38.460 0.062 0.000 1.496 229 Y HN 0.614 nan 8.280 nan 0.000 0.545 230 A N 0.168 123.073 122.820 0.142 0.000 2.304 230 A HA 0.655 4.973 4.320 -0.004 0.000 0.271 230 A C 0.513 178.136 177.584 0.065 0.000 1.091 230 A CA 0.288 52.381 52.037 0.093 0.000 0.812 230 A CB 0.445 19.483 19.000 0.064 0.000 1.056 230 A HN 0.190 nan 8.150 nan 0.000 0.489 231 T N 1.586 116.172 114.554 0.052 0.000 2.756 231 T HA 0.575 4.923 4.350 -0.004 0.000 0.290 231 T C 0.060 174.774 174.700 0.023 0.000 0.985 231 T CA 0.229 62.351 62.100 0.036 0.000 0.955 231 T CB 1.025 69.914 68.868 0.036 0.000 0.930 231 T HN 0.998 nan 8.240 nan 0.000 0.451 232 A N 2.772 125.601 122.820 0.014 0.000 2.312 232 A HA 0.970 5.288 4.320 -0.004 0.000 0.328 232 A C -0.177 177.409 177.584 0.004 0.000 1.158 232 A CA -0.686 51.356 52.037 0.008 0.000 0.821 232 A CB 0.853 19.854 19.000 0.002 0.000 1.170 232 A HN 1.119 nan 8.150 nan 0.000 0.490 233 A N 0.530 123.352 122.820 0.003 0.000 2.605 233 A HA 0.916 5.234 4.320 -0.004 0.000 0.294 233 A C 0.103 177.686 177.584 -0.001 0.000 1.062 233 A CA 0.255 52.292 52.037 0.001 0.000 0.682 233 A CB 0.617 19.619 19.000 0.003 0.000 1.278 233 A HN 2.913 nan 8.150 nan 0.000 0.410 234 G N -1.557 107.241 108.800 -0.003 0.000 2.712 234 G HA2 0.418 4.376 3.960 -0.004 0.000 0.683 234 G HA3 0.418 4.376 3.960 -0.004 0.000 0.683 234 G C -0.343 174.554 174.900 -0.005 0.000 1.320 234 G CA 0.208 45.306 45.100 -0.003 0.000 0.847 234 G HN 2.357 nan 8.290 nan 0.000 0.553 235 V N 1.564 121.475 119.914 -0.005 0.000 2.357 235 V HA 0.744 4.862 4.120 -0.004 0.000 0.281 235 V C -1.673 174.418 176.094 -0.004 0.000 1.015 235 V CA -1.003 61.294 62.300 -0.005 0.000 0.827 235 V CB 0.881 32.700 31.823 -0.006 0.000 1.018 235 V HN 0.890 nan 8.190 nan 0.000 0.432 236 P HA 0.614 nan 4.420 nan 0.000 0.276 236 P C -0.289 177.009 177.300 -0.004 0.000 1.261 236 P CA -0.297 62.800 63.100 -0.005 0.000 0.800 236 P CB 0.927 32.624 31.700 -0.004 0.000 1.066 237 A N 1.680 124.497 122.820 -0.004 0.000 2.409 237 A HA 0.385 4.702 4.320 -0.004 0.000 0.262 237 A C 0.153 177.737 177.584 -0.000 0.000 1.113 237 A CA -0.222 51.814 52.037 -0.003 0.000 0.790 237 A CB -0.045 18.952 19.000 -0.004 0.000 1.046 237 A HN 0.473 nan 8.150 nan 0.000 0.496 238 R N 2.093 122.594 120.500 0.002 0.000 2.711 238 R HA 0.508 4.846 4.340 -0.004 0.000 0.284 238 R C -0.843 175.461 176.300 0.007 0.000 0.968 238 R CA -1.060 55.042 56.100 0.004 0.000 0.924 238 R CB 1.167 31.469 30.300 0.004 0.000 1.162 238 R HN 0.531 nan 8.270 nan 0.000 0.465 239 I N 2.266 122.842 120.570 0.010 0.000 2.692 239 I HA 0.073 4.241 4.170 -0.004 0.000 0.284 239 I C 0.707 176.833 176.117 0.014 0.000 1.159 239 I CA -0.061 61.248 61.300 0.015 0.000 1.423 239 I CB 0.510 38.521 38.000 0.018 0.000 1.380 239 I HN 0.342 nan 8.210 nan 0.000 0.580 240 V N 0.000 119.924 119.914 0.017 0.000 2.409 240 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 240 V CA 0.000 62.309 62.300 0.015 0.000 1.235 240 V CB 0.000 31.832 31.823 0.014 0.000 1.184 240 V HN 0.000 nan 8.190 nan 0.000 0.556