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 3hhu_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.617 176.600 0.028 0.000 1.382 16 E CA 0.000 56.410 56.400 0.016 0.000 0.976 16 E CB 0.000 29.713 29.700 0.022 0.000 0.812 17 V N 3.743 123.660 119.914 0.005 0.000 2.448 17 V HA 0.392 4.516 4.120 0.006 0.000 0.295 17 V C -0.235 175.833 176.094 -0.043 0.000 1.025 17 V CA -0.681 61.623 62.300 0.005 0.000 0.859 17 V CB 1.623 33.440 31.823 -0.011 0.000 0.988 17 V HN 0.568 nan 8.190 nan 0.000 0.431 18 E N 2.273 122.454 120.200 -0.032 0.000 2.216 18 E HA 0.529 4.883 4.350 0.006 0.000 0.279 18 E C -0.695 175.724 176.600 -0.303 0.000 0.997 18 E CA -0.459 55.820 56.400 -0.201 0.000 0.817 18 E CB 1.765 31.361 29.700 -0.173 0.000 1.096 18 E HN 0.644 nan 8.360 nan 0.000 0.393 19 T N 3.092 117.340 114.554 -0.510 0.000 2.797 19 T HA 0.495 4.848 4.350 0.006 0.000 0.279 19 T C -0.863 173.366 174.700 -0.784 0.000 0.991 19 T CA -0.515 61.293 62.100 -0.486 0.000 0.979 19 T CB 0.305 68.984 68.868 -0.315 0.000 0.943 19 T HN 0.202 nan 8.240 nan 0.000 0.444 20 F N 1.081 120.586 119.950 -0.741 0.000 2.561 20 F HA 0.703 5.234 4.527 0.006 0.000 0.321 20 F C 0.389 175.739 175.800 -0.750 0.000 1.065 20 F CA -1.305 56.204 58.000 -0.819 0.000 0.934 20 F CB 1.403 39.624 39.000 -1.298 0.000 1.215 20 F HN 0.603 nan 8.300 nan 0.000 0.471 21 A N 1.994 124.691 122.820 -0.205 0.000 2.309 21 A HA 0.620 4.944 4.320 0.006 0.000 0.298 21 A C -0.833 176.795 177.584 0.074 0.000 1.165 21 A CA -0.402 51.588 52.037 -0.079 0.000 0.821 21 A CB -0.078 18.925 19.000 0.005 0.000 1.102 21 A HN 0.528 nan 8.150 nan 0.000 0.500 22 F N 1.040 121.139 119.950 0.250 0.000 2.553 22 F HA 0.088 4.618 4.527 0.006 0.000 0.356 22 F C 1.481 177.381 175.800 0.167 0.000 1.142 22 F CA 0.869 59.050 58.000 0.302 0.000 1.322 22 F CB 0.500 39.636 39.000 0.227 0.000 1.126 22 F HN 0.621 nan 8.300 nan 0.000 0.599 23 Q N 1.351 121.366 119.800 0.359 0.000 2.386 23 Q HA 0.099 4.443 4.340 0.006 0.000 0.282 23 Q C 1.186 177.276 176.000 0.149 0.000 1.050 23 Q CA 0.230 56.152 55.803 0.198 0.000 0.918 23 Q CB 0.630 29.456 28.738 0.148 0.000 1.266 23 Q HN 0.859 nan 8.270 nan 0.000 0.423 24 A N 2.914 125.789 122.820 0.091 0.000 1.908 24 A HA -0.269 4.055 4.320 0.006 0.000 0.218 24 A C 1.684 179.275 177.584 0.012 0.000 1.181 24 A CA 1.996 54.065 52.037 0.052 0.000 0.627 24 A CB -0.341 18.679 19.000 0.034 0.000 0.818 24 A HN 0.833 nan 8.150 nan 0.000 0.445 25 E N -0.359 119.843 120.200 0.003 0.000 2.110 25 E HA -0.131 4.223 4.350 0.006 0.000 0.193 25 E C 1.659 178.204 176.600 -0.091 0.000 0.988 25 E CA 1.175 57.554 56.400 -0.035 0.000 0.804 25 E CB -0.327 29.359 29.700 -0.023 0.000 0.745 25 E HN 0.625 nan 8.360 nan 0.000 0.458 26 I N 0.601 121.111 120.570 -0.101 0.000 2.353 26 I HA -0.139 4.035 4.170 0.006 0.000 0.248 26 I C 2.136 178.038 176.117 -0.358 0.000 1.119 26 I CA 1.049 62.186 61.300 -0.272 0.000 1.417 26 I CB -0.740 37.136 38.000 -0.206 0.000 1.078 26 I HN 0.055 nan 8.210 nan 0.000 0.421 27 A N -0.237 122.467 122.820 -0.193 0.000 1.933 27 A HA -0.257 4.067 4.320 0.006 0.000 0.218 27 A C 2.263 179.747 177.584 -0.167 0.000 1.175 27 A CA 1.638 53.562 52.037 -0.187 0.000 0.628 27 A CB -0.619 18.384 19.000 0.006 0.000 0.814 27 A HN 0.513 nan 8.150 nan 0.000 0.444 28 Q N -1.192 118.536 119.800 -0.120 0.000 2.123 28 Q HA -0.071 4.273 4.340 0.006 0.000 0.199 28 Q C 2.066 177.997 176.000 -0.116 0.000 0.966 28 Q CA 1.239 56.984 55.803 -0.095 0.000 0.845 28 Q CB -0.292 28.407 28.738 -0.066 0.000 0.907 28 Q HN 0.604 nan 8.270 nan 0.000 0.439 29 L N 0.290 121.418 121.223 -0.158 0.000 2.046 29 L HA -0.159 4.184 4.340 0.006 0.000 0.208 29 L C 2.031 178.803 176.870 -0.164 0.000 1.077 29 L CA 1.778 56.532 54.840 -0.145 0.000 0.747 29 L CB -0.245 41.682 42.059 -0.221 0.000 0.896 29 L HN 0.219 nan 8.230 nan 0.000 0.432 30 M N -1.532 117.902 119.600 -0.277 0.000 2.175 30 M HA -0.183 4.301 4.480 0.006 0.000 0.264 30 M C 2.496 178.697 176.300 -0.166 0.000 1.063 30 M CA 1.799 56.936 55.300 -0.272 0.000 1.119 30 M CB -0.449 31.865 32.600 -0.477 0.000 1.377 30 M HN 0.405 nan 8.290 nan 0.000 0.415 31 S N 0.852 116.469 115.700 -0.138 0.000 2.383 31 S HA -0.110 4.364 4.470 0.006 0.000 0.227 31 S C 1.799 176.374 174.600 -0.041 0.000 1.026 31 S CA 0.953 59.108 58.200 -0.076 0.000 0.981 31 S CB -0.258 62.905 63.200 -0.061 0.000 0.818 31 S HN 0.496 nan 8.310 nan 0.000 0.472 32 L N 0.753 121.950 121.223 -0.043 0.000 2.017 32 L HA -0.027 4.316 4.340 0.006 0.000 0.208 32 L C 2.129 179.001 176.870 0.003 0.000 1.073 32 L CA 1.620 56.448 54.840 -0.020 0.000 0.745 32 L CB -0.337 41.706 42.059 -0.026 0.000 0.894 32 L HN 0.371 nan 8.230 nan 0.000 0.432 33 I N -0.076 120.498 120.570 0.007 0.000 2.286 33 I HA -0.329 3.845 4.170 0.006 0.000 0.248 33 I C 2.303 178.447 176.117 0.046 0.000 1.115 33 I CA 1.459 62.778 61.300 0.032 0.000 1.392 33 I CB -0.157 37.873 38.000 0.050 0.000 1.065 33 I HN 0.293 nan 8.210 nan 0.000 0.418 34 I N 0.378 120.968 120.570 0.033 0.000 2.500 34 I HA -0.176 3.997 4.170 0.006 0.000 0.252 34 I C 1.662 177.812 176.117 0.054 0.000 1.142 34 I CA 1.036 62.366 61.300 0.050 0.000 1.451 34 I CB -0.228 37.791 38.000 0.031 0.000 1.093 34 I HN 0.290 nan 8.210 nan 0.000 0.430 35 N N -0.379 118.349 118.700 0.046 0.000 2.250 35 N HA 0.083 4.827 4.740 0.006 0.000 0.190 35 N C 0.254 175.816 175.510 0.086 0.000 1.116 35 N CA 0.249 53.335 53.050 0.059 0.000 0.881 35 N CB 0.605 39.115 38.487 0.038 0.000 1.006 35 N HN 0.120 nan 8.380 nan 0.000 0.491 36 T N 1.427 116.030 114.554 0.081 0.000 2.884 36 T HA 0.119 4.473 4.350 0.006 0.000 0.298 36 T C -0.186 174.621 174.700 0.180 0.000 0.998 36 T CA -0.275 61.894 62.100 0.114 0.000 1.124 36 T CB 0.577 69.485 68.868 0.066 0.000 0.931 36 T HN -0.005 nan 8.240 nan 0.000 0.531 37 F N 4.886 124.893 119.950 0.095 0.000 2.502 37 F HA 0.401 4.931 4.527 0.006 0.000 0.371 37 F C -0.604 175.320 175.800 0.206 0.000 1.083 37 F CA -0.600 57.470 58.000 0.116 0.000 1.174 37 F CB -0.003 39.043 39.000 0.077 0.000 1.096 37 F HN 0.553 nan 8.300 nan 0.000 0.545 38 Y N 4.630 124.591 120.300 -0.566 0.000 2.264 38 Y HA 0.197 4.750 4.550 0.006 0.000 0.321 38 Y C -0.022 175.645 175.900 -0.389 0.000 1.199 38 Y CA -0.660 57.223 58.100 -0.361 0.000 1.175 38 Y CB 1.086 39.478 38.460 -0.113 0.000 1.213 38 Y HN 0.499 nan 8.280 nan 0.000 0.414 39 S N 2.893 118.139 115.700 -0.756 0.000 2.461 39 S HA -0.077 4.397 4.470 0.006 0.000 0.228 39 S C 0.945 175.307 174.600 -0.396 0.000 1.005 39 S CA 0.525 58.423 58.200 -0.504 0.000 0.942 39 S CB -0.160 62.830 63.200 -0.350 0.000 0.776 39 S HN 0.740 nan 8.310 nan 0.000 0.514 40 N N 1.645 119.921 118.700 -0.708 0.000 3.210 40 N HA 0.063 4.806 4.740 0.006 0.000 0.314 40 N C 0.674 176.135 175.510 -0.082 0.000 1.291 40 N CA -0.073 52.740 53.050 -0.394 0.000 1.202 40 N CB 0.010 38.207 38.487 -0.484 0.000 1.475 40 N HN 0.300 nan 8.380 nan 0.000 0.554 41 K N 0.322 120.736 120.400 0.023 0.000 2.365 41 K HA -0.137 4.187 4.320 0.006 0.000 0.199 41 K C 1.619 178.321 176.600 0.169 0.000 1.045 41 K CA 0.826 57.196 56.287 0.139 0.000 0.962 41 K CB 0.156 32.730 32.500 0.124 0.000 0.759 41 K HN 0.570 nan 8.250 nan 0.000 0.469 42 E N 1.501 121.790 120.200 0.149 0.000 2.333 42 E HA -0.185 4.169 4.350 0.006 0.000 0.198 42 E C 1.614 178.096 176.600 -0.197 0.000 1.007 42 E CA 0.960 57.398 56.400 0.063 0.000 0.845 42 E CB -0.604 29.223 29.700 0.212 0.000 0.766 42 E HN 0.447 nan 8.360 nan 0.000 0.507 43 I N -0.355 120.128 120.570 -0.145 0.000 3.083 43 I HA -0.059 4.115 4.170 0.006 0.000 0.273 43 I C 2.116 178.084 176.117 -0.248 0.000 1.297 43 I CA 0.391 61.514 61.300 -0.295 0.000 1.452 43 I CB -0.935 36.940 38.000 -0.207 0.000 1.078 43 I HN 0.127 nan 8.210 nan 0.000 0.484 44 F N 0.556 120.394 119.950 -0.187 0.000 2.161 44 F HA -0.140 4.392 4.527 0.008 0.000 0.300 44 F C 1.923 177.615 175.800 -0.179 0.000 1.089 44 F CA 1.286 59.169 58.000 -0.196 0.000 1.282 44 F CB -0.988 37.861 39.000 -0.251 0.000 1.010 44 F HN 0.177 nan 8.300 nan 0.000 0.485 45 L N 2.060 122.473 121.223 -1.350 0.000 2.056 45 L HA -0.056 4.288 4.340 0.006 0.000 0.207 45 L C 2.837 179.475 176.870 -0.386 0.000 1.078 45 L CA 2.095 56.371 54.840 -0.939 0.000 0.749 45 L CB -0.913 40.546 42.059 -1.000 0.000 0.901 45 L HN 0.356 nan 8.230 nan 0.000 0.433 46 R N -1.121 119.183 120.500 -0.326 0.000 2.120 46 R HA -0.103 4.241 4.340 0.006 0.000 0.234 46 R C 1.703 177.928 176.300 -0.126 0.000 1.123 46 R CA 1.397 57.395 56.100 -0.171 0.000 0.975 46 R CB -0.763 29.448 30.300 -0.148 0.000 0.866 46 R HN 0.298 nan 8.270 nan 0.000 0.446 47 E N 1.324 121.442 120.200 -0.137 0.000 2.106 47 E HA -0.082 4.272 4.350 0.006 0.000 0.192 47 E C 2.171 178.740 176.600 -0.052 0.000 0.984 47 E CA 1.023 57.375 56.400 -0.081 0.000 0.806 47 E CB -0.140 29.517 29.700 -0.071 0.000 0.750 47 E HN 0.444 nan 8.360 nan 0.000 0.458 48 L N 0.363 121.555 121.223 -0.051 0.000 2.072 48 L HA -0.059 4.285 4.340 0.006 0.000 0.205 48 L C 2.543 179.392 176.870 -0.036 0.000 1.079 48 L CA 0.688 55.518 54.840 -0.017 0.000 0.752 48 L CB -0.350 41.717 42.059 0.013 0.000 0.906 48 L HN 0.056 nan 8.230 nan 0.000 0.436 49 I N -0.776 119.761 120.570 -0.055 0.000 2.286 49 I HA -0.298 3.876 4.170 0.006 0.000 0.248 49 I C 2.838 178.942 176.117 -0.021 0.000 1.115 49 I CA 1.257 62.535 61.300 -0.037 0.000 1.392 49 I CB -0.225 37.751 38.000 -0.040 0.000 1.065 49 I HN 0.231 nan 8.210 nan 0.000 0.418 50 S N 1.111 116.795 115.700 -0.027 0.000 2.368 50 S HA -0.181 4.293 4.470 0.006 0.000 0.225 50 S C 1.845 176.430 174.600 -0.025 0.000 1.030 50 S CA 1.688 59.879 58.200 -0.016 0.000 0.999 50 S CB -0.248 62.936 63.200 -0.026 0.000 0.844 50 S HN 0.406 nan 8.310 nan 0.000 0.459 51 N N 1.281 119.958 118.700 -0.038 0.000 2.166 51 N HA 0.007 4.751 4.740 0.006 0.000 0.186 51 N C 1.927 177.395 175.510 -0.070 0.000 1.019 51 N CA 1.353 54.370 53.050 -0.054 0.000 0.856 51 N CB -0.784 37.668 38.487 -0.059 0.000 0.993 51 N HN 0.343 nan 8.380 nan 0.000 0.426 52 S N -0.086 115.574 115.700 -0.068 0.000 2.368 52 S HA -0.101 4.373 4.470 0.006 0.000 0.225 52 S C 2.071 176.593 174.600 -0.131 0.000 1.030 52 S CA 1.068 59.209 58.200 -0.098 0.000 0.999 52 S CB -0.363 62.790 63.200 -0.079 0.000 0.844 52 S HN 0.387 nan 8.310 nan 0.000 0.459 53 S N 1.299 116.960 115.700 -0.065 0.000 2.368 53 S HA -0.165 4.308 4.470 0.006 0.000 0.225 53 S C 1.462 176.051 174.600 -0.019 0.000 1.030 53 S CA 1.442 59.634 58.200 -0.012 0.000 0.999 53 S CB -0.540 62.735 63.200 0.125 0.000 0.844 53 S HN 0.392 nan 8.310 nan 0.000 0.459 54 D N 1.402 121.787 120.400 -0.025 0.000 2.117 54 D HA 0.001 4.645 4.640 0.006 0.000 0.197 54 D C 2.210 178.478 176.300 -0.055 0.000 0.987 54 D CA 1.348 55.333 54.000 -0.025 0.000 0.829 54 D CB -0.681 40.098 40.800 -0.035 0.000 0.961 54 D HN 0.496 nan 8.370 nan 0.000 0.460 55 A N 0.382 123.147 122.820 -0.093 0.000 1.969 55 A HA -0.085 4.239 4.320 0.006 0.000 0.218 55 A C 2.353 179.851 177.584 -0.142 0.000 1.169 55 A CA 0.794 52.767 52.037 -0.106 0.000 0.635 55 A CB -0.643 18.285 19.000 -0.119 0.000 0.810 55 A HN 0.196 nan 8.150 nan 0.000 0.445 56 L N -0.646 120.430 121.223 -0.245 0.000 2.109 56 L HA -0.143 4.201 4.340 0.006 0.000 0.207 56 L C 1.978 178.755 176.870 -0.155 0.000 1.086 56 L CA 1.166 55.768 54.840 -0.397 0.000 0.760 56 L CB -0.524 40.892 42.059 -1.072 0.000 0.910 56 L HN 0.259 nan 8.230 nan 0.000 0.437 57 D N 0.278 120.678 120.400 -0.001 0.000 2.149 57 D HA -0.182 4.462 4.640 0.006 0.000 0.198 57 D C 2.171 178.528 176.300 0.094 0.000 0.990 57 D CA 1.183 55.267 54.000 0.140 0.000 0.839 57 D CB -0.010 40.858 40.800 0.114 0.000 0.948 57 D HN 0.259 nan 8.370 nan 0.000 0.460 58 K N -0.108 120.312 120.400 0.032 0.000 2.025 58 K HA -0.094 4.230 4.320 0.006 0.000 0.207 58 K C 2.100 178.734 176.600 0.056 0.000 1.049 58 K CA 0.473 56.787 56.287 0.045 0.000 0.933 58 K CB -0.102 32.404 32.500 0.009 0.000 0.714 58 K HN 0.069 nan 8.250 nan 0.000 0.438 59 I N 1.325 121.895 120.570 -0.001 0.000 2.439 59 I HA -0.180 3.994 4.170 0.006 0.000 0.251 59 I C 2.255 178.381 176.117 0.015 0.000 1.139 59 I CA 1.154 62.441 61.300 -0.021 0.000 1.438 59 I CB -0.158 37.795 38.000 -0.079 0.000 1.085 59 I HN -0.041 nan 8.210 nan 0.000 0.427 60 R N -0.356 120.177 120.500 0.055 0.000 2.083 60 R HA -0.273 4.071 4.340 0.006 0.000 0.237 60 R C 2.328 178.685 176.300 0.095 0.000 1.137 60 R CA 2.185 58.339 56.100 0.091 0.000 0.951 60 R CB -1.140 29.262 30.300 0.170 0.000 0.851 60 R HN 0.465 nan 8.270 nan 0.000 0.434 61 Y N 1.171 121.483 120.300 0.020 0.000 2.242 61 Y HA -0.068 4.486 4.550 0.006 0.000 0.291 61 Y C 1.856 177.758 175.900 0.004 0.000 1.137 61 Y CA 1.972 60.080 58.100 0.013 0.000 1.181 61 Y CB 0.028 38.495 38.460 0.013 0.000 0.989 61 Y HN 0.239 nan 8.280 nan 0.000 0.527 62 E N -0.591 119.649 120.200 0.066 0.000 2.077 62 E HA -0.214 4.140 4.350 0.006 0.000 0.193 62 E C 2.246 178.800 176.600 -0.076 0.000 0.989 62 E CA 1.647 58.042 56.400 -0.008 0.000 0.800 62 E CB -0.266 29.449 29.700 0.024 0.000 0.746 62 E HN 0.556 nan 8.360 nan 0.000 0.452 63 S N 0.707 116.371 115.700 -0.060 0.000 2.507 63 S HA -0.053 4.421 4.470 0.006 0.000 0.235 63 S C 1.988 176.535 174.600 -0.089 0.000 0.988 63 S CA 0.393 58.556 58.200 -0.061 0.000 0.944 63 S CB -0.346 62.831 63.200 -0.038 0.000 0.762 63 S HN 0.174 nan 8.310 nan 0.000 0.526 64 L N 1.704 122.836 121.223 -0.151 0.000 2.141 64 L HA -0.049 4.295 4.340 0.006 0.000 0.209 64 L C 2.836 179.613 176.870 -0.156 0.000 1.094 64 L CA 1.605 56.338 54.840 -0.178 0.000 0.763 64 L CB -0.886 40.986 42.059 -0.312 0.000 0.908 64 L HN 0.643 nan 8.230 nan 0.000 0.437 65 T N -5.961 108.497 114.554 -0.160 0.000 3.001 65 T HA 0.063 4.416 4.350 0.006 0.000 0.251 65 T C 0.300 174.959 174.700 -0.068 0.000 1.040 65 T CA -0.226 61.809 62.100 -0.109 0.000 0.985 65 T CB 0.335 69.136 68.868 -0.111 0.000 1.011 65 T HN 0.016 nan 8.240 nan 0.000 0.509 66 D N 1.344 121.706 120.400 -0.064 0.000 2.328 66 D HA 0.358 5.002 4.640 0.006 0.000 0.243 66 D C -2.487 173.789 176.300 -0.040 0.000 1.324 66 D CA -2.152 51.822 54.000 -0.042 0.000 0.966 66 D CB 2.011 42.792 40.800 -0.032 0.000 1.324 66 D HN -0.123 nan 8.370 nan 0.000 0.549 67 P HA -0.104 nan 4.420 nan 0.000 0.222 67 P C 1.348 178.632 177.300 -0.026 0.000 1.147 67 P CA 0.846 63.927 63.100 -0.031 0.000 0.790 67 P CB 0.218 31.903 31.700 -0.025 0.000 0.780 68 S N -0.848 114.838 115.700 -0.024 0.000 2.474 68 S HA -0.075 4.399 4.470 0.006 0.000 0.235 68 S C 1.738 176.321 174.600 -0.027 0.000 0.997 68 S CA 0.671 58.858 58.200 -0.021 0.000 0.949 68 S CB -0.794 62.397 63.200 -0.015 0.000 0.766 68 S HN 0.039 nan 8.310 nan 0.000 0.517 69 K N 1.188 121.568 120.400 -0.034 0.000 2.280 69 K HA 0.143 4.467 4.320 0.006 0.000 0.202 69 K C 1.438 178.006 176.600 -0.054 0.000 1.047 69 K CA 0.663 56.922 56.287 -0.048 0.000 0.942 69 K CB -0.415 32.054 32.500 -0.051 0.000 0.739 69 K HN 0.497 nan 8.250 nan 0.000 0.457 70 L N 0.700 121.899 121.223 -0.041 0.000 2.628 70 L HA 0.020 4.364 4.340 0.006 0.000 0.229 70 L C 0.874 177.726 176.870 -0.030 0.000 1.137 70 L CA -0.102 54.715 54.840 -0.039 0.000 0.909 70 L CB 0.009 42.050 42.059 -0.029 0.000 1.137 70 L HN -0.072 nan 8.230 nan 0.000 0.470 71 D N 0.210 120.594 120.400 -0.027 0.000 2.263 71 D HA -0.135 4.508 4.640 0.006 0.000 0.208 71 D C 2.012 178.300 176.300 -0.020 0.000 0.971 71 D CA 1.394 55.383 54.000 -0.019 0.000 0.867 71 D CB 0.144 40.934 40.800 -0.016 0.000 0.929 71 D HN 0.324 nan 8.370 nan 0.000 0.492 72 S N -0.808 114.874 115.700 -0.030 0.000 2.631 72 S HA 0.417 4.891 4.470 0.006 0.000 0.217 72 S C 0.915 175.496 174.600 -0.033 0.000 0.958 72 S CA 0.039 58.221 58.200 -0.031 0.000 0.920 72 S CB 0.600 63.775 63.200 -0.042 0.000 0.776 72 S HN 0.241 nan 8.310 nan 0.000 0.517 73 G N 0.840 109.621 108.800 -0.031 0.000 2.380 73 G HA2 0.114 4.078 3.960 0.006 0.000 0.250 73 G HA3 0.114 4.078 3.960 0.006 0.000 0.250 73 G C -0.182 174.699 174.900 -0.033 0.000 1.578 73 G CA -0.837 44.245 45.100 -0.029 0.000 0.974 73 G HN 0.053 nan 8.290 nan 0.000 0.680 74 K N 0.016 120.408 120.400 -0.013 0.000 2.262 74 K HA 0.069 4.393 4.320 0.006 0.000 0.200 74 K C 0.429 177.029 176.600 0.001 0.000 1.049 74 K CA 0.497 56.781 56.287 -0.005 0.000 0.979 74 K CB 0.314 32.820 32.500 0.009 0.000 0.773 74 K HN 0.491 nan 8.250 nan 0.000 0.474 75 E N 1.487 121.692 120.200 0.008 0.000 2.290 75 E HA 0.133 4.487 4.350 0.006 0.000 0.277 75 E C -0.674 175.869 176.600 -0.095 0.000 1.035 75 E CA 0.210 56.634 56.400 0.040 0.000 0.873 75 E CB 0.547 30.348 29.700 0.168 0.000 1.029 75 E HN 0.076 nan 8.360 nan 0.000 0.419 76 L N 5.419 126.632 121.223 -0.016 0.000 2.301 76 L HA 0.462 4.806 4.340 0.006 0.000 0.278 76 L C -0.520 176.372 176.870 0.035 0.000 1.022 76 L CA -0.712 54.079 54.840 -0.081 0.000 0.854 76 L CB -0.128 41.967 42.059 0.060 0.000 1.226 76 L HN 0.711 nan 8.230 nan 0.000 0.429 77 H N 2.033 121.103 119.070 0.001 0.000 2.918 77 H HA 0.696 5.256 4.556 0.006 0.000 0.303 77 H C -1.396 173.926 175.328 -0.009 0.000 1.380 77 H CA -1.009 55.068 56.048 0.048 0.000 1.134 77 H CB 1.335 31.142 29.762 0.075 0.000 1.842 77 H HN 0.271 nan 8.280 nan 0.000 0.533 78 I N 1.422 122.182 120.570 0.317 0.000 2.533 78 I HA 0.337 4.511 4.170 0.006 0.000 0.290 78 I C -0.996 175.202 176.117 0.135 0.000 1.056 78 I CA -0.903 60.501 61.300 0.173 0.000 1.057 78 I CB 1.828 39.873 38.000 0.074 0.000 1.240 78 I HN 0.462 nan 8.210 nan 0.000 0.423 79 N N 7.005 125.741 118.700 0.059 0.000 2.362 79 N HA 0.616 5.360 4.740 0.006 0.000 0.298 79 N C -1.132 174.261 175.510 -0.195 0.000 1.048 79 N CA -0.495 52.499 53.050 -0.092 0.000 0.858 79 N CB 2.543 40.892 38.487 -0.230 0.000 1.218 79 N HN 0.412 nan 8.380 nan 0.000 0.488 80 L N 2.511 123.615 121.223 -0.198 0.000 2.313 80 L HA 0.602 4.946 4.340 0.006 0.000 0.283 80 L C -0.232 176.480 176.870 -0.263 0.000 1.013 80 L CA -0.551 54.190 54.840 -0.166 0.000 0.816 80 L CB 1.234 43.264 42.059 -0.049 0.000 1.236 80 L HN 0.346 nan 8.230 nan 0.000 0.419 81 I N 5.169 125.584 120.570 -0.258 0.000 2.495 81 I HA 0.313 4.487 4.170 0.006 0.000 0.277 81 I C -2.355 173.719 176.117 -0.072 0.000 1.045 81 I CA -1.718 59.437 61.300 -0.242 0.000 1.135 81 I CB 1.899 39.672 38.000 -0.378 0.000 1.241 81 I HN 0.325 nan 8.210 nan 0.000 0.469 82 P HA 0.210 nan 4.420 nan 0.000 0.282 82 P C -1.052 176.267 177.300 0.032 0.000 1.249 82 P CA -0.449 62.667 63.100 0.026 0.000 0.806 82 P CB 1.440 33.170 31.700 0.051 0.000 0.984 83 N N 2.297 121.010 118.700 0.022 0.000 2.558 83 N HA 0.110 4.854 4.740 0.006 0.000 0.285 83 N C 0.400 175.925 175.510 0.025 0.000 1.112 83 N CA -0.331 52.735 53.050 0.027 0.000 0.857 83 N CB 1.260 39.759 38.487 0.020 0.000 1.376 83 N HN 0.172 nan 8.380 nan 0.000 0.526 84 K N 1.744 122.161 120.400 0.028 0.000 2.228 84 K HA -0.053 4.271 4.320 0.006 0.000 0.202 84 K C 1.063 177.678 176.600 0.026 0.000 1.051 84 K CA 1.090 57.392 56.287 0.026 0.000 0.960 84 K CB 0.428 32.942 32.500 0.024 0.000 0.743 84 K HN 0.469 nan 8.250 nan 0.000 0.458 85 Q N 0.799 120.615 119.800 0.027 0.000 2.079 85 Q HA -0.125 4.219 4.340 0.006 0.000 0.200 85 Q C 1.113 177.133 176.000 0.033 0.000 0.974 85 Q CA 1.415 57.235 55.803 0.028 0.000 0.840 85 Q CB 0.137 28.892 28.738 0.028 0.000 0.898 85 Q HN 0.214 nan 8.270 nan 0.000 0.430 86 D N -0.687 119.733 120.400 0.034 0.000 2.354 86 D HA 0.044 4.688 4.640 0.006 0.000 0.209 86 D C -0.162 176.166 176.300 0.047 0.000 1.015 86 D CA 0.073 54.099 54.000 0.044 0.000 0.867 86 D CB 0.189 41.014 40.800 0.040 0.000 0.933 86 D HN 0.085 nan 8.370 nan 0.000 0.520 87 R N 0.944 121.463 120.500 0.032 0.000 3.336 87 R HA -0.159 4.185 4.340 0.006 0.000 0.260 87 R C -0.991 175.313 176.300 0.007 0.000 1.032 87 R CA 0.916 57.033 56.100 0.029 0.000 0.693 87 R CB -2.193 28.132 30.300 0.042 0.000 1.134 87 R HN 0.330 nan 8.270 nan 0.000 0.433 88 T N -1.777 112.763 114.554 -0.023 0.000 2.876 88 T HA 0.631 4.985 4.350 0.006 0.000 0.289 88 T C -0.478 174.186 174.700 -0.061 0.000 1.014 88 T CA -1.121 60.922 62.100 -0.094 0.000 0.986 88 T CB 2.303 71.069 68.868 -0.170 0.000 1.021 88 T HN 0.165 nan 8.240 nan 0.000 0.458 89 L N 2.160 123.339 121.223 -0.073 0.000 2.325 89 L HA 0.697 5.041 4.340 0.006 0.000 0.281 89 L C -0.589 176.244 176.870 -0.062 0.000 1.004 89 L CA -0.011 54.811 54.840 -0.030 0.000 0.823 89 L CB 1.870 43.955 42.059 0.043 0.000 1.236 89 L HN 0.946 nan 8.230 nan 0.000 0.415 90 T N 6.167 120.677 114.554 -0.073 0.000 2.792 90 T HA 0.619 4.973 4.350 0.006 0.000 0.280 90 T C -0.490 174.156 174.700 -0.090 0.000 0.990 90 T CA -0.112 61.936 62.100 -0.086 0.000 0.960 90 T CB 0.927 69.733 68.868 -0.103 0.000 0.939 90 T HN 0.309 nan 8.240 nan 0.000 0.439 91 I N 3.542 124.077 120.570 -0.058 0.000 2.339 91 I HA 0.414 4.588 4.170 0.006 0.000 0.290 91 I C -0.308 175.772 176.117 -0.062 0.000 0.994 91 I CA -0.544 60.721 61.300 -0.058 0.000 1.191 91 I CB 1.467 39.453 38.000 -0.024 0.000 1.343 91 I HN 0.311 nan 8.210 nan 0.000 0.458 92 V N 5.678 125.546 119.914 -0.076 0.000 2.495 92 V HA 0.590 4.714 4.120 0.006 0.000 0.298 92 V C -0.693 175.387 176.094 -0.023 0.000 1.031 92 V CA -0.609 61.660 62.300 -0.052 0.000 0.871 92 V CB 1.821 33.608 31.823 -0.060 0.000 0.988 92 V HN 0.877 nan 8.190 nan 0.000 0.432 93 D N 1.405 121.775 120.400 -0.050 0.000 2.477 93 D HA 0.518 5.162 4.640 0.006 0.000 0.234 93 D C 0.155 176.369 176.300 -0.143 0.000 1.048 93 D CA -0.454 53.492 54.000 -0.090 0.000 0.959 93 D CB 2.014 42.742 40.800 -0.121 0.000 1.408 93 D HN 0.492 nan 8.370 nan 0.000 0.496 94 T N -1.659 112.745 114.554 -0.249 0.000 3.242 94 T HA 0.534 4.887 4.350 0.006 0.000 0.253 94 T C 0.879 175.445 174.700 -0.224 0.000 0.946 94 T CA -0.520 61.429 62.100 -0.251 0.000 0.944 94 T CB -0.290 68.354 68.868 -0.374 0.000 1.122 94 T HN 0.532 nan 8.240 nan 0.000 0.546 95 G N 0.813 109.492 108.800 -0.202 0.000 2.489 95 G HA2 0.444 4.408 3.960 0.006 0.000 0.271 95 G HA3 0.444 4.408 3.960 0.006 0.000 0.271 95 G C 0.762 175.574 174.900 -0.147 0.000 1.427 95 G CA -0.774 44.212 45.100 -0.190 0.000 1.057 95 G HN 0.448 nan 8.290 nan 0.000 0.532 96 I N -0.197 120.298 120.570 -0.125 0.000 2.830 96 I HA 0.198 4.372 4.170 0.006 0.000 0.263 96 I C 1.377 177.423 176.117 -0.118 0.000 1.230 96 I CA 1.347 62.565 61.300 -0.137 0.000 1.480 96 I CB -0.586 37.364 38.000 -0.083 0.000 1.095 96 I HN 0.924 nan 8.210 nan 0.000 0.455 97 G N 1.137 109.907 108.800 -0.050 0.000 2.782 97 G HA2 -0.262 3.702 3.960 0.006 0.000 0.228 97 G HA3 -0.262 3.702 3.960 0.006 0.000 0.228 97 G C -0.511 174.465 174.900 0.125 0.000 1.372 97 G CA -0.198 44.911 45.100 0.015 0.000 0.862 97 G HN 0.245 nan 8.290 nan 0.000 0.547 98 M N 0.706 120.365 119.600 0.098 0.000 2.446 98 M HA 0.480 4.964 4.480 0.006 0.000 0.294 98 M C 0.713 177.006 176.300 -0.011 0.000 1.158 98 M CA -0.350 54.959 55.300 0.016 0.000 0.899 98 M CB 2.636 35.180 32.600 -0.093 0.000 1.687 98 M HN 1.101 nan 8.290 nan 0.000 0.455 99 T N -1.872 112.587 114.554 -0.159 0.000 2.788 99 T HA 0.235 4.589 4.350 0.006 0.000 0.287 99 T C 0.941 175.538 174.700 -0.172 0.000 1.007 99 T CA -0.555 61.450 62.100 -0.159 0.000 1.005 99 T CB 1.243 69.960 68.868 -0.252 0.000 1.012 99 T HN 0.834 nan 8.240 nan 0.000 0.530 100 K N 0.376 120.622 120.400 -0.256 0.000 2.063 100 K HA -0.130 4.194 4.320 0.006 0.000 0.208 100 K C 2.420 178.846 176.600 -0.291 0.000 1.048 100 K CA 1.325 57.322 56.287 -0.484 0.000 0.928 100 K CB -0.847 31.159 32.500 -0.824 0.000 0.713 100 K HN 0.742 nan 8.250 nan 0.000 0.442 101 A N 1.423 124.118 122.820 -0.209 0.000 1.902 101 A HA -0.182 4.142 4.320 0.006 0.000 0.217 101 A C 1.633 179.126 177.584 -0.152 0.000 1.181 101 A CA 2.017 53.962 52.037 -0.153 0.000 0.623 101 A CB -0.491 18.440 19.000 -0.115 0.000 0.818 101 A HN 0.366 nan 8.150 nan 0.000 0.443 102 D N -0.224 120.077 120.400 -0.165 0.000 2.183 102 D HA -0.049 4.595 4.640 0.006 0.000 0.203 102 D C 1.918 178.098 176.300 -0.200 0.000 0.969 102 D CA 0.517 54.419 54.000 -0.163 0.000 0.842 102 D CB -0.268 40.435 40.800 -0.162 0.000 0.957 102 D HN 0.406 nan 8.370 nan 0.000 0.484 103 L N 0.374 121.470 121.223 -0.212 0.000 2.012 103 L HA -0.181 4.162 4.340 0.006 0.000 0.210 103 L C 2.365 179.098 176.870 -0.228 0.000 1.073 103 L CA 1.034 55.727 54.840 -0.244 0.000 0.748 103 L CB -0.273 41.703 42.059 -0.139 0.000 0.891 103 L HN 0.068 nan 8.230 nan 0.000 0.431 104 I N -0.685 119.776 120.570 -0.182 0.000 2.315 104 I HA -0.286 3.888 4.170 0.006 0.000 0.248 104 I C 1.549 177.591 176.117 -0.124 0.000 1.117 104 I CA 0.998 62.188 61.300 -0.184 0.000 1.404 104 I CB -0.327 37.496 38.000 -0.295 0.000 1.071 104 I HN 0.331 nan 8.210 nan 0.000 0.419 105 N N 2.050 120.680 118.700 -0.117 0.000 3.210 105 N HA -0.031 4.712 4.740 0.006 0.000 0.314 105 N C -0.604 174.856 175.510 -0.082 0.000 1.291 105 N CA 0.087 53.096 53.050 -0.068 0.000 1.202 105 N CB -0.589 37.859 38.487 -0.065 0.000 1.475 105 N HN 0.299 nan 8.380 nan 0.000 0.554 106 N N 0.897 119.546 118.700 -0.085 0.000 2.740 106 N HA -0.204 4.540 4.740 0.006 0.000 0.248 106 N C -0.682 174.701 175.510 -0.212 0.000 1.062 106 N CA 0.207 53.227 53.050 -0.051 0.000 0.704 106 N CB -0.938 37.596 38.487 0.079 0.000 0.968 106 N HN 0.418 nan 8.380 nan 0.000 0.547 107 L N -2.314 118.679 121.223 -0.384 0.000 3.742 107 L HA -0.286 4.058 4.340 0.006 0.000 0.431 107 L C 1.399 178.058 176.870 -0.351 0.000 1.220 107 L CA 1.209 55.739 54.840 -0.516 0.000 0.863 107 L CB -2.098 39.403 42.059 -0.930 0.000 1.751 107 L HN 0.647 nan 8.230 nan 0.000 0.922 108 G N -2.393 106.274 108.800 -0.223 0.000 2.162 108 G HA2 -0.273 3.691 3.960 0.006 0.000 0.260 108 G HA3 -0.273 3.691 3.960 0.006 0.000 0.260 108 G C 0.350 175.182 174.900 -0.113 0.000 0.976 108 G CA 0.807 45.813 45.100 -0.156 0.000 0.655 108 G HN 1.035 nan 8.290 nan 0.000 0.533 109 T N -1.350 113.145 114.554 -0.098 0.000 2.934 109 T HA 0.649 5.003 4.350 0.006 0.000 0.283 109 T C 1.128 175.831 174.700 0.005 0.000 1.005 109 T CA -0.455 61.625 62.100 -0.033 0.000 1.041 109 T CB 1.587 70.465 68.868 0.016 0.000 1.042 109 T HN 1.123 nan 8.240 nan 0.000 0.505 110 I N -0.037 120.547 120.570 0.024 0.000 2.293 110 I HA 0.530 4.704 4.170 0.006 0.000 0.280 110 I C 1.495 177.646 176.117 0.058 0.000 1.075 110 I CA -0.986 60.335 61.300 0.035 0.000 1.702 110 I CB -0.626 37.394 38.000 0.034 0.000 1.477 110 I HN 0.718 nan 8.210 nan 0.000 0.733 111 A N 3.365 126.226 122.820 0.069 0.000 1.902 111 A HA -0.210 4.113 4.320 0.006 0.000 0.217 111 A C 2.357 179.960 177.584 0.032 0.000 1.181 111 A CA 1.847 53.929 52.037 0.075 0.000 0.623 111 A CB -0.285 18.774 19.000 0.099 0.000 0.818 111 A HN 0.617 nan 8.150 nan 0.000 0.443 112 K N 0.958 121.378 120.400 0.034 0.000 1.985 112 K HA -0.143 4.181 4.320 0.006 0.000 0.210 112 K C 2.303 178.918 176.600 0.025 0.000 1.047 112 K CA 2.490 58.791 56.287 0.023 0.000 0.932 112 K CB -0.590 31.927 32.500 0.029 0.000 0.716 112 K HN 0.529 nan 8.250 nan 0.000 0.439 113 S N -0.934 114.787 115.700 0.036 0.000 2.406 113 S HA -0.000 4.473 4.470 0.006 0.000 0.228 113 S C 2.253 176.892 174.600 0.065 0.000 1.020 113 S CA 0.841 59.066 58.200 0.043 0.000 0.965 113 S CB -0.927 62.300 63.200 0.046 0.000 0.798 113 S HN 0.436 nan 8.310 nan 0.000 0.488 114 G N 1.456 110.305 108.800 0.082 0.000 2.418 114 G HA2 -0.118 3.846 3.960 0.006 0.000 0.217 114 G HA3 -0.118 3.846 3.960 0.006 0.000 0.217 114 G C 1.471 176.425 174.900 0.091 0.000 1.158 114 G CA 1.362 46.542 45.100 0.133 0.000 0.771 114 G HN 0.541 nan 8.290 nan 0.000 0.545 115 T N 0.296 114.877 114.554 0.045 0.000 2.788 115 T HA -0.066 4.288 4.350 0.006 0.000 0.268 115 T C 2.206 176.906 174.700 -0.000 0.000 1.044 115 T CA 1.463 63.584 62.100 0.034 0.000 1.139 115 T CB -0.115 68.742 68.868 -0.018 0.000 0.867 115 T HN 0.394 nan 8.240 nan 0.000 0.454 116 K N 1.173 121.563 120.400 -0.016 0.000 2.026 116 K HA -0.060 4.264 4.320 0.006 0.000 0.208 116 K C 2.484 179.031 176.600 -0.088 0.000 1.048 116 K CA 1.393 57.654 56.287 -0.043 0.000 0.929 116 K CB -0.332 32.158 32.500 -0.017 0.000 0.713 116 K HN 0.279 nan 8.250 nan 0.000 0.439 117 A N 0.610 123.384 122.820 -0.077 0.000 1.969 117 A HA -0.128 4.196 4.320 0.006 0.000 0.218 117 A C 1.937 179.178 177.584 -0.572 0.000 1.169 117 A CA 1.045 52.994 52.037 -0.148 0.000 0.635 117 A CB -0.701 18.361 19.000 0.103 0.000 0.810 117 A HN 0.525 nan 8.150 nan 0.000 0.445 118 F N 0.315 119.739 119.950 -0.876 0.000 2.146 118 F HA -0.146 4.385 4.527 0.006 0.000 0.298 118 F C 2.159 177.632 175.800 -0.545 0.000 1.096 118 F CA 1.608 58.952 58.000 -1.095 0.000 1.275 118 F CB -0.279 38.376 39.000 -0.574 0.000 1.008 118 F HN 0.091 nan 8.300 nan 0.000 0.480 119 M N 0.256 119.595 119.600 -0.435 0.000 2.159 119 M HA -0.172 4.312 4.480 0.006 0.000 0.263 119 M C 2.030 178.130 176.300 -0.333 0.000 1.063 119 M CA 1.482 56.532 55.300 -0.417 0.000 1.110 119 M CB -1.426 31.038 32.600 -0.227 0.000 1.374 119 M HN 0.255 nan 8.290 nan 0.000 0.411 120 E N 0.311 120.356 120.200 -0.258 0.000 2.110 120 E HA -0.104 4.250 4.350 0.006 0.000 0.193 120 E C 2.078 178.576 176.600 -0.171 0.000 0.988 120 E CA 1.212 57.509 56.400 -0.171 0.000 0.804 120 E CB -0.135 29.499 29.700 -0.109 0.000 0.745 120 E HN 0.509 nan 8.360 nan 0.000 0.458 121 A N 1.118 123.791 122.820 -0.244 0.000 1.969 121 A HA -0.099 4.224 4.320 0.006 0.000 0.218 121 A C 2.134 179.617 177.584 -0.168 0.000 1.169 121 A CA 0.769 52.725 52.037 -0.135 0.000 0.635 121 A CB -0.457 18.506 19.000 -0.062 0.000 0.810 121 A HN 0.135 nan 8.150 nan 0.000 0.445 122 L N -0.681 120.340 121.223 -0.337 0.000 2.275 122 L HA -0.161 4.183 4.340 0.006 0.000 0.215 122 L C 2.419 179.183 176.870 -0.176 0.000 1.119 122 L CA 0.761 55.417 54.840 -0.307 0.000 0.790 122 L CB -0.318 41.454 42.059 -0.479 0.000 0.919 122 L HN 0.389 nan 8.230 nan 0.000 0.443 123 Q N -0.548 119.160 119.800 -0.154 0.000 2.389 123 Q HA 0.073 4.417 4.340 0.006 0.000 0.204 123 Q C 1.845 177.810 176.000 -0.059 0.000 0.944 123 Q CA 0.988 56.734 55.803 -0.096 0.000 0.908 123 Q CB 0.290 28.974 28.738 -0.090 0.000 1.002 123 Q HN 0.434 nan 8.270 nan 0.000 0.493 124 A N -0.870 121.919 122.820 -0.051 0.000 2.387 124 A HA 0.496 4.819 4.320 0.006 0.000 0.234 124 A C 1.218 178.802 177.584 -0.001 0.000 1.253 124 A CA 0.701 52.728 52.037 -0.017 0.000 0.894 124 A CB 0.288 19.287 19.000 -0.002 0.000 0.963 124 A HN 0.316 nan 8.150 nan 0.000 0.508 125 G N -1.973 106.820 108.800 -0.011 0.000 2.192 125 G HA2 0.189 4.153 3.960 0.006 0.000 0.193 125 G HA3 0.189 4.153 3.960 0.006 0.000 0.193 125 G C 0.459 175.373 174.900 0.024 0.000 0.999 125 G CA 0.019 45.124 45.100 0.009 0.000 0.659 125 G HN 1.409 nan 8.290 nan 0.000 0.503 126 A N 0.569 123.400 122.820 0.017 0.000 2.366 126 A HA 0.609 4.933 4.320 0.006 0.000 0.249 126 A C 0.492 178.085 177.584 0.016 0.000 1.084 126 A CA 0.613 52.683 52.037 0.054 0.000 0.794 126 A CB 0.358 19.420 19.000 0.103 0.000 1.034 126 A HN 0.796 nan 8.150 nan 0.000 0.491 127 D N -0.488 119.952 120.400 0.067 0.000 2.553 127 D HA 0.317 4.961 4.640 0.006 0.000 0.249 127 D C 0.769 177.093 176.300 0.041 0.000 1.062 127 D CA -0.608 53.406 54.000 0.022 0.000 1.085 127 D CB 0.891 41.747 40.800 0.093 0.000 1.350 127 D HN 0.308 nan 8.370 nan 0.000 0.575 128 I N 0.435 120.895 120.570 -0.184 0.000 2.423 128 I HA -0.273 3.901 4.170 0.006 0.000 0.254 128 I C 2.387 178.487 176.117 -0.029 0.000 1.151 128 I CA 1.537 62.754 61.300 -0.139 0.000 1.421 128 I CB -0.311 37.267 38.000 -0.703 0.000 1.079 128 I HN 0.415 nan 8.210 nan 0.000 0.431 129 S N 0.360 116.060 115.700 -0.000 0.000 2.507 129 S HA -0.096 4.378 4.470 0.006 0.000 0.235 129 S C 1.624 176.271 174.600 0.079 0.000 0.988 129 S CA 0.688 58.936 58.200 0.081 0.000 0.944 129 S CB -0.331 62.968 63.200 0.164 0.000 0.762 129 S HN 0.357 nan 8.310 nan 0.000 0.526 130 M N 0.912 120.610 119.600 0.163 0.000 2.563 130 M HA 0.420 4.904 4.480 0.006 0.000 0.231 130 M C 1.522 177.933 176.300 0.184 0.000 1.136 130 M CA 0.153 55.573 55.300 0.200 0.000 1.026 130 M CB -0.403 32.395 32.600 0.330 0.000 1.597 130 M HN 0.387 nan 8.290 nan 0.000 0.495 131 I N -0.010 120.549 120.570 -0.018 0.000 2.264 131 I HA -0.232 3.942 4.170 0.006 0.000 0.248 131 I C 2.064 178.062 176.117 -0.198 0.000 1.111 131 I CA 1.616 62.637 61.300 -0.464 0.000 1.382 131 I CB -0.163 37.516 38.000 -0.535 0.000 1.060 131 I HN 0.398 nan 8.210 nan 0.000 0.418 132 G N -0.410 108.324 108.800 -0.110 0.000 2.509 132 G HA2 -0.205 3.759 3.960 0.006 0.000 0.218 132 G HA3 -0.205 3.759 3.960 0.006 0.000 0.218 132 G C 1.400 176.230 174.900 -0.116 0.000 1.124 132 G CA 0.237 45.283 45.100 -0.090 0.000 0.776 132 G HN 0.530 nan 8.290 nan 0.000 0.547 133 Q N -0.893 118.795 119.800 -0.186 0.000 2.436 133 Q HA 0.077 4.421 4.340 0.006 0.000 0.209 133 Q C 0.759 176.394 176.000 -0.608 0.000 0.965 133 Q CA 0.503 56.058 55.803 -0.413 0.000 0.910 133 Q CB 0.011 28.409 28.738 -0.567 0.000 0.980 133 Q HN 0.618 nan 8.270 nan 0.000 0.491 134 F N -1.490 118.426 119.950 -0.056 0.000 2.683 134 F HA 0.347 4.878 4.527 0.006 0.000 0.306 134 F C 1.239 177.015 175.800 -0.040 0.000 1.102 134 F CA 0.169 58.151 58.000 -0.030 0.000 1.244 134 F CB 1.211 40.209 39.000 -0.003 0.000 1.029 134 F HN 0.036 nan 8.300 nan 0.000 0.545 135 G N 0.615 109.444 108.800 0.049 0.000 2.176 135 G HA2 -0.277 3.687 3.960 0.006 0.000 0.253 135 G HA3 -0.277 3.687 3.960 0.006 0.000 0.253 135 G C 0.569 175.505 174.900 0.061 0.000 0.979 135 G CA 0.437 45.558 45.100 0.035 0.000 0.641 135 G HN 0.579 nan 8.290 nan 0.000 0.530 136 V N -1.871 118.082 119.914 0.065 0.000 3.006 136 V HA 0.701 4.825 4.120 0.006 0.000 0.357 136 V C 1.910 178.072 176.094 0.112 0.000 1.377 136 V CA 1.011 63.407 62.300 0.160 0.000 1.198 136 V CB 0.015 31.923 31.823 0.143 0.000 1.216 136 V HN 0.800 nan 8.190 nan 0.000 0.520 137 G N 0.758 109.564 108.800 0.012 0.000 2.462 137 G HA2 -0.290 3.673 3.960 0.006 0.000 0.220 137 G HA3 -0.290 3.673 3.960 0.006 0.000 0.220 137 G C 1.142 176.030 174.900 -0.020 0.000 1.121 137 G CA 1.214 46.295 45.100 -0.030 0.000 0.758 137 G HN 0.627 nan 8.290 nan 0.000 0.559 138 F N 1.111 120.954 119.950 -0.178 0.000 2.120 138 F HA -0.160 4.370 4.527 0.005 0.000 0.300 138 F C 2.151 177.795 175.800 -0.261 0.000 1.095 138 F CA 1.126 58.942 58.000 -0.307 0.000 1.249 138 F CB -0.294 38.375 39.000 -0.552 0.000 0.995 138 F HN 0.233 nan 8.300 nan 0.000 0.480 139 Y N 0.497 120.668 120.300 -0.215 0.000 2.571 139 Y HA -0.073 4.481 4.550 0.006 0.000 0.294 139 Y C 2.752 178.573 175.900 -0.131 0.000 1.141 139 Y CA 0.850 58.822 58.100 -0.212 0.000 1.308 139 Y CB -1.138 37.292 38.460 -0.050 0.000 1.002 139 Y HN 0.240 nan 8.280 nan 0.000 0.551 140 S N -0.396 115.272 115.700 -0.055 0.000 2.507 140 S HA -0.136 4.338 4.470 0.006 0.000 0.235 140 S C 2.169 176.710 174.600 -0.099 0.000 0.988 140 S CA 0.540 58.720 58.200 -0.032 0.000 0.944 140 S CB -0.479 62.710 63.200 -0.019 0.000 0.762 140 S HN 0.376 nan 8.310 nan 0.000 0.526 141 A N 0.700 123.345 122.820 -0.292 0.000 2.024 141 A HA -0.003 4.321 4.320 0.006 0.000 0.220 141 A C 1.668 178.947 177.584 -0.509 0.000 1.164 141 A CA 1.116 52.874 52.037 -0.464 0.000 0.643 141 A CB -1.012 17.555 19.000 -0.720 0.000 0.806 141 A HN 0.669 nan 8.150 nan 0.000 0.451 142 Y N -0.156 120.018 120.300 -0.210 0.000 2.578 142 Y HA 0.136 4.689 4.550 0.005 0.000 0.297 142 Y C 1.751 177.591 175.900 -0.100 0.000 1.176 142 Y CA 0.216 58.243 58.100 -0.122 0.000 1.315 142 Y CB -0.344 38.081 38.460 -0.059 0.000 1.031 142 Y HN 0.212 nan 8.280 nan 0.000 0.524 143 L N -0.791 120.411 121.223 -0.035 0.000 2.201 143 L HA -0.145 4.199 4.340 0.006 0.000 0.212 143 L C 1.843 178.645 176.870 -0.113 0.000 1.105 143 L CA 1.273 56.094 54.840 -0.032 0.000 0.775 143 L CB -0.298 41.763 42.059 0.003 0.000 0.913 143 L HN 0.288 nan 8.230 nan 0.000 0.440 144 V N -5.461 114.281 119.914 -0.287 0.000 3.497 144 V HA 0.487 4.611 4.120 0.006 0.000 0.272 144 V C 0.674 176.613 176.094 -0.258 0.000 1.474 144 V CA -0.015 62.091 62.300 -0.323 0.000 1.025 144 V CB 0.081 31.485 31.823 -0.698 0.000 0.820 144 V HN 0.080 nan 8.190 nan 0.000 0.437 145 A N 1.533 124.178 122.820 -0.291 0.000 2.317 145 A HA 0.685 5.009 4.320 0.006 0.000 0.327 145 A C 0.890 178.431 177.584 -0.072 0.000 1.178 145 A CA 0.144 52.053 52.037 -0.213 0.000 0.817 145 A CB 1.104 19.902 19.000 -0.336 0.000 1.189 145 A HN 0.555 nan 8.150 nan 0.000 0.489 146 E N 1.592 121.807 120.200 0.026 0.000 2.299 146 E HA 0.068 4.422 4.350 0.006 0.000 0.193 146 E C 0.467 177.162 176.600 0.157 0.000 0.998 146 E CA 0.650 57.112 56.400 0.103 0.000 0.851 146 E CB 0.202 29.949 29.700 0.078 0.000 0.795 146 E HN 0.484 nan 8.360 nan 0.000 0.492 147 K N 0.541 121.018 120.400 0.129 0.000 2.527 147 K HA 0.434 4.758 4.320 0.006 0.000 0.260 147 K C -1.923 174.813 176.600 0.226 0.000 0.937 147 K CA -0.767 55.623 56.287 0.172 0.000 0.826 147 K CB 2.712 35.208 32.500 -0.007 0.000 1.359 147 K HN -0.038 nan 8.250 nan 0.000 0.434 148 V N 2.143 122.228 119.914 0.285 0.000 2.588 148 V HA 0.449 4.573 4.120 0.006 0.000 0.304 148 V C -0.868 175.526 176.094 0.499 0.000 1.042 148 V CA -0.717 61.776 62.300 0.323 0.000 0.877 148 V CB 2.036 33.970 31.823 0.186 0.000 0.996 148 V HN 0.871 nan 8.190 nan 0.000 0.425 149 T N 3.835 118.650 114.554 0.435 0.000 2.792 149 T HA 0.589 4.942 4.350 0.006 0.000 0.280 149 T C -0.511 174.397 174.700 0.346 0.000 0.990 149 T CA -0.429 61.921 62.100 0.417 0.000 0.960 149 T CB 1.630 70.716 68.868 0.363 0.000 0.939 149 T HN 0.348 nan 8.240 nan 0.000 0.439 150 V N 5.232 125.387 119.914 0.401 0.000 2.350 150 V HA 0.457 4.581 4.120 0.006 0.000 0.285 150 V C -0.190 176.002 176.094 0.163 0.000 1.014 150 V CA -0.748 61.662 62.300 0.183 0.000 0.831 150 V CB 0.912 32.706 31.823 -0.047 0.000 1.000 150 V HN 0.807 nan 8.190 nan 0.000 0.433 151 I N 4.085 124.718 120.570 0.104 0.000 2.336 151 I HA 0.573 4.747 4.170 0.006 0.000 0.292 151 I C 0.167 176.315 176.117 0.053 0.000 0.991 151 I CA 0.015 61.373 61.300 0.097 0.000 1.227 151 I CB 1.937 39.986 38.000 0.082 0.000 1.366 151 I HN 0.572 nan 8.210 nan 0.000 0.466 152 T N 4.979 119.576 114.554 0.072 0.000 2.900 152 T HA 0.535 4.888 4.350 0.006 0.000 0.303 152 T C -1.277 173.471 174.700 0.080 0.000 1.142 152 T CA -0.683 61.444 62.100 0.046 0.000 1.007 152 T CB 1.665 70.540 68.868 0.012 0.000 1.156 152 T HN 0.519 nan 8.240 nan 0.000 0.490 153 K N 2.408 122.843 120.400 0.058 0.000 2.578 153 K HA 0.483 4.807 4.320 0.006 0.000 0.250 153 K C -1.596 175.051 176.600 0.078 0.000 0.955 153 K CA -0.619 55.712 56.287 0.074 0.000 0.825 153 K CB 0.862 33.382 32.500 0.034 0.000 1.151 153 K HN 0.773 nan 8.250 nan 0.000 0.432 154 H N 2.626 121.708 119.070 0.019 0.000 2.479 154 H HA 0.403 4.962 4.556 0.006 0.000 0.335 154 H C 0.584 175.917 175.328 0.010 0.000 1.142 154 H CA -0.411 55.639 56.048 0.003 0.000 1.234 154 H CB 1.261 31.025 29.762 0.002 0.000 1.503 154 H HN 0.656 nan 8.280 nan 0.000 0.510 155 N N 1.900 120.477 118.700 -0.205 0.000 2.272 155 N HA -0.139 4.605 4.740 0.006 0.000 0.185 155 N C 0.108 175.698 175.510 0.134 0.000 1.014 155 N CA 1.116 54.139 53.050 -0.045 0.000 0.870 155 N CB 0.103 38.510 38.487 -0.133 0.000 0.975 155 N HN 0.651 nan 8.380 nan 0.000 0.433 156 D N -0.362 120.283 120.400 0.407 0.000 2.349 156 D HA 0.087 4.731 4.640 0.006 0.000 0.214 156 D C -0.115 176.275 176.300 0.152 0.000 1.063 156 D CA 0.372 54.521 54.000 0.250 0.000 0.847 156 D CB 0.438 41.371 40.800 0.221 0.000 0.933 156 D HN 0.157 nan 8.370 nan 0.000 0.513 157 D N -0.648 119.856 120.400 0.173 0.000 2.664 157 D HA 0.174 4.818 4.640 0.006 0.000 0.292 157 D C -0.442 175.952 176.300 0.156 0.000 1.214 157 D CA -0.431 53.661 54.000 0.153 0.000 0.932 157 D CB 1.592 42.480 40.800 0.146 0.000 1.420 157 D HN -0.358 nan 8.370 nan 0.000 0.471 158 E N 0.140 120.449 120.200 0.182 0.000 2.359 158 E HA 0.191 4.545 4.350 0.006 0.000 0.255 158 E C -0.384 176.235 176.600 0.031 0.000 1.191 158 E CA -0.428 56.000 56.400 0.047 0.000 0.952 158 E CB 0.436 30.085 29.700 -0.085 0.000 1.152 158 E HN 0.335 nan 8.360 nan 0.000 0.496 159 Q N 0.552 120.288 119.800 -0.106 0.000 2.288 159 Q HA 0.220 4.564 4.340 0.006 0.000 0.258 159 Q C -1.458 174.414 176.000 -0.215 0.000 0.957 159 Q CA 0.026 55.793 55.803 -0.061 0.000 0.919 159 Q CB 0.334 29.046 28.738 -0.044 0.000 1.185 159 Q HN 0.343 nan 8.270 nan 0.000 0.408 160 Y N 0.904 121.238 120.300 0.056 0.000 2.545 160 Y HA 0.678 5.232 4.550 0.006 0.000 0.348 160 Y C -0.486 175.473 175.900 0.098 0.000 1.002 160 Y CA -0.922 57.224 58.100 0.077 0.000 1.039 160 Y CB 2.361 40.870 38.460 0.081 0.000 1.271 160 Y HN 0.672 nan 8.280 nan 0.000 0.467 161 A N 1.971 124.971 122.820 0.300 0.000 2.319 161 A HA 0.505 4.829 4.320 0.006 0.000 0.310 161 A C -1.822 175.963 177.584 0.335 0.000 1.152 161 A CA -0.538 51.657 52.037 0.264 0.000 0.783 161 A CB 0.297 19.409 19.000 0.187 0.000 1.184 161 A HN 0.837 nan 8.150 nan 0.000 0.474 162 W N 2.107 123.485 121.300 0.129 0.000 2.512 162 W HA 0.654 5.319 4.660 0.008 0.000 0.335 162 W C -0.142 176.479 176.519 0.171 0.000 1.088 162 W CA -0.133 57.294 57.345 0.137 0.000 1.236 162 W CB 0.907 30.381 29.460 0.023 0.000 1.307 162 W HN 0.749 nan 8.180 nan 0.000 0.567 163 E N 3.455 123.524 120.200 -0.218 0.000 2.352 163 E HA 0.456 4.810 4.350 0.006 0.000 0.280 163 E C -1.815 174.444 176.600 -0.567 0.000 0.930 163 E CA -0.636 55.657 56.400 -0.178 0.000 0.765 163 E CB 2.097 31.801 29.700 0.005 0.000 1.219 163 E HN 0.261 nan 8.360 nan 0.000 0.434 164 S N 1.491 117.050 115.700 -0.236 0.000 2.543 164 S HA 0.347 4.821 4.470 0.006 0.000 0.273 164 S C -0.969 173.796 174.600 0.274 0.000 1.152 164 S CA -0.532 57.663 58.200 -0.008 0.000 0.910 164 S CB 1.670 64.928 63.200 0.096 0.000 1.105 164 S HN 0.333 nan 8.310 nan 0.000 0.465 165 S N 2.809 118.630 115.700 0.200 0.000 2.561 165 S HA 0.638 5.112 4.470 0.006 0.000 0.245 165 S C 0.758 175.469 174.600 0.184 0.000 1.001 165 S CA 0.260 58.597 58.200 0.229 0.000 1.002 165 S CB -0.303 62.965 63.200 0.114 0.000 0.805 165 S HN 1.559 nan 8.310 nan 0.000 0.458 166 A N 1.082 123.997 122.820 0.158 0.000 5.818 166 A HA 0.137 4.460 4.320 0.006 0.000 0.265 166 A C 1.379 179.037 177.584 0.123 0.000 2.155 166 A CA 0.412 52.467 52.037 0.030 0.000 0.711 166 A CB -1.835 17.083 19.000 -0.137 0.000 1.085 166 A HN 1.764 nan 8.150 nan 0.000 0.357 167 G N -2.063 106.773 108.800 0.060 0.000 2.175 167 G HA2 0.332 4.296 3.960 0.006 0.000 0.265 167 G HA3 0.332 4.296 3.960 0.006 0.000 0.265 167 G C 1.377 176.347 174.900 0.117 0.000 0.979 167 G CA 1.136 46.279 45.100 0.071 0.000 0.663 167 G HN 3.198 nan 8.290 nan 0.000 0.533 168 G N -2.173 106.764 108.800 0.229 0.000 2.179 168 G HA2 0.220 4.184 3.960 0.006 0.000 0.220 168 G HA3 0.220 4.184 3.960 0.006 0.000 0.220 168 G C 0.497 175.622 174.900 0.375 0.000 0.990 168 G CA 1.279 46.571 45.100 0.320 0.000 0.646 168 G HN 2.533 nan 8.290 nan 0.000 0.517 169 S N -0.450 115.403 115.700 0.256 0.000 2.595 169 S HA 0.925 5.399 4.470 0.006 0.000 0.281 169 S C -0.635 173.855 174.600 -0.183 0.000 1.117 169 S CA -0.296 57.848 58.200 -0.092 0.000 0.873 169 S CB 2.613 65.741 63.200 -0.119 0.000 1.108 169 S HN 1.681 nan 8.310 nan 0.000 0.477 170 F N -1.010 118.623 119.950 -0.529 0.000 2.629 170 F HA 0.896 5.426 4.527 0.005 0.000 0.316 170 F C -0.477 175.121 175.800 -0.337 0.000 1.081 170 F CA -0.749 56.897 58.000 -0.591 0.000 0.954 170 F CB 1.323 39.708 39.000 -1.025 0.000 1.337 170 F HN 0.791 nan 8.300 nan 0.000 0.474 171 T N -0.473 113.969 114.554 -0.188 0.000 2.912 171 T HA 0.824 5.178 4.350 0.006 0.000 0.288 171 T C -1.318 173.450 174.700 0.112 0.000 1.030 171 T CA -0.816 61.254 62.100 -0.050 0.000 1.020 171 T CB 1.690 70.523 68.868 -0.059 0.000 1.056 171 T HN 0.736 nan 8.240 nan 0.000 0.480 172 V N 2.494 122.559 119.914 0.251 0.000 2.638 172 V HA 0.773 4.897 4.120 0.006 0.000 0.306 172 V C -0.223 176.033 176.094 0.269 0.000 1.052 172 V CA -1.049 61.431 62.300 0.301 0.000 0.885 172 V CB 1.746 33.778 31.823 0.348 0.000 0.999 172 V HN 1.180 nan 8.190 nan 0.000 0.424 173 R N 1.110 121.779 120.500 0.283 0.000 2.799 173 R HA 0.760 5.104 4.340 0.006 0.000 0.270 173 R C -0.369 176.091 176.300 0.267 0.000 1.010 173 R CA -0.723 55.522 56.100 0.240 0.000 0.916 173 R CB 1.552 31.930 30.300 0.130 0.000 1.228 173 R HN 0.624 nan 8.270 nan 0.000 0.469 174 T N -1.356 113.254 114.554 0.093 0.000 2.926 174 T HA 0.150 4.504 4.350 0.006 0.000 0.307 174 T C -0.330 174.321 174.700 -0.081 0.000 1.059 174 T CA -0.367 61.617 62.100 -0.192 0.000 1.122 174 T CB 0.901 69.636 68.868 -0.221 0.000 0.972 174 T HN 0.630 nan 8.240 nan 0.000 0.545 175 D N 1.105 121.434 120.400 -0.118 0.000 2.391 175 D HA 0.557 5.200 4.640 0.006 0.000 0.245 175 D C -0.417 175.854 176.300 -0.047 0.000 1.069 175 D CA -0.327 53.652 54.000 -0.034 0.000 0.831 175 D CB 1.488 42.296 40.800 0.014 0.000 1.204 175 D HN 0.906 nan 8.370 nan 0.000 0.503 176 T N -0.123 114.418 114.554 -0.022 0.000 2.864 176 T HA 0.704 5.058 4.350 0.006 0.000 0.299 176 T C 0.790 175.489 174.700 -0.001 0.000 1.166 176 T CA -0.130 61.959 62.100 -0.019 0.000 1.007 176 T CB 1.738 70.591 68.868 -0.025 0.000 1.219 176 T HN 0.678 nan 8.240 nan 0.000 0.506 177 G N 0.689 109.489 108.800 0.001 0.000 2.436 177 G HA2 -0.131 3.833 3.960 0.006 0.000 0.204 177 G HA3 -0.131 3.833 3.960 0.006 0.000 0.204 177 G C -0.195 174.713 174.900 0.013 0.000 1.026 177 G CA 0.004 45.109 45.100 0.009 0.000 0.658 177 G HN 0.892 nan 8.290 nan 0.000 0.499 178 E N 1.663 121.872 120.200 0.015 0.000 3.132 178 E HA 0.352 4.706 4.350 0.006 0.000 0.241 178 E C -2.844 173.766 176.600 0.017 0.000 1.196 178 E CA -1.530 54.882 56.400 0.019 0.000 0.869 178 E CB 2.006 31.722 29.700 0.027 0.000 1.387 178 E HN 0.232 nan 8.360 nan 0.000 0.393 179 P HA -0.015 nan 4.420 nan 0.000 0.267 179 P C -0.175 177.133 177.300 0.012 0.000 1.205 179 P CA 0.361 63.465 63.100 0.007 0.000 0.765 179 P CB 0.353 32.054 31.700 0.002 0.000 0.828 180 M N 0.547 120.153 119.600 0.011 0.000 2.409 180 M HA 0.520 5.004 4.480 0.006 0.000 0.329 180 M C 1.157 177.459 176.300 0.002 0.000 1.180 180 M CA -0.377 54.930 55.300 0.011 0.000 1.053 180 M CB 1.492 34.097 32.600 0.010 0.000 1.586 180 M HN 0.310 nan 8.290 nan 0.000 0.461 181 G N 1.512 110.311 108.800 -0.002 0.000 2.433 181 G HA2 -0.059 3.904 3.960 0.006 0.000 0.216 181 G HA3 -0.059 3.904 3.960 0.006 0.000 0.216 181 G C 0.585 175.470 174.900 -0.025 0.000 1.186 181 G CA 0.415 45.508 45.100 -0.012 0.000 0.779 181 G HN 0.799 nan 8.290 nan 0.000 0.543 182 R N -1.943 118.534 120.500 -0.038 0.000 2.725 182 R HA 0.494 4.838 4.340 0.006 0.000 0.254 182 R C -0.451 175.806 176.300 -0.071 0.000 1.076 182 R CA 0.299 56.364 56.100 -0.058 0.000 0.940 182 R CB 0.544 30.792 30.300 -0.087 0.000 1.260 182 R HN 0.938 nan 8.270 nan 0.000 0.466 183 G N 0.905 109.666 108.800 -0.065 0.000 2.293 183 G HA2 0.043 4.007 3.960 0.006 0.000 0.282 183 G HA3 0.043 4.007 3.960 0.006 0.000 0.282 183 G C -1.530 173.339 174.900 -0.052 0.000 1.299 183 G CA -0.361 44.692 45.100 -0.077 0.000 1.018 183 G HN 0.589 nan 8.290 nan 0.000 0.478 184 T N 0.450 114.966 114.554 -0.063 0.000 2.912 184 T HA 0.637 4.991 4.350 0.006 0.000 0.299 184 T C -0.748 173.925 174.700 -0.046 0.000 1.052 184 T CA -0.596 61.470 62.100 -0.056 0.000 0.996 184 T CB 2.020 70.834 68.868 -0.089 0.000 1.070 184 T HN 0.679 nan 8.240 nan 0.000 0.465 185 K N 2.711 123.095 120.400 -0.026 0.000 2.450 185 K HA 0.616 4.940 4.320 0.006 0.000 0.257 185 K C -1.384 175.216 176.600 -0.000 0.000 0.953 185 K CA -0.595 55.682 56.287 -0.017 0.000 0.844 185 K CB 1.150 33.648 32.500 -0.003 0.000 1.103 185 K HN 0.375 nan 8.250 nan 0.000 0.429 186 V N 6.650 126.562 119.914 -0.004 0.000 2.350 186 V HA 0.356 4.480 4.120 0.006 0.000 0.276 186 V C 0.013 176.110 176.094 0.005 0.000 1.028 186 V CA -0.678 61.641 62.300 0.032 0.000 0.860 186 V CB 1.022 32.878 31.823 0.055 0.000 0.990 186 V HN 0.679 nan 8.190 nan 0.000 0.453 187 I N 6.333 126.911 120.570 0.013 0.000 2.307 187 I HA 0.350 4.524 4.170 0.006 0.000 0.289 187 I C -0.329 175.693 176.117 -0.159 0.000 1.021 187 I CA -0.283 60.959 61.300 -0.096 0.000 1.224 187 I CB 1.100 39.035 38.000 -0.109 0.000 1.376 187 I HN 0.371 nan 8.210 nan 0.000 0.470 188 L N 6.429 127.533 121.223 -0.198 0.000 2.261 188 L HA 0.309 4.653 4.340 0.006 0.000 0.289 188 L C 0.130 176.844 176.870 -0.259 0.000 1.059 188 L CA -0.531 54.187 54.840 -0.204 0.000 0.816 188 L CB 0.006 41.939 42.059 -0.211 0.000 1.191 188 L HN 0.509 nan 8.230 nan 0.000 0.431 189 H N 5.502 124.539 119.070 -0.055 0.000 3.067 189 H HA 0.247 4.807 4.556 0.007 0.000 0.265 189 H C -0.001 175.297 175.328 -0.051 0.000 1.234 189 H CA -0.362 55.669 56.048 -0.028 0.000 1.452 189 H CB 0.610 30.374 29.762 0.003 0.000 1.527 189 H HN 0.451 nan 8.280 nan 0.000 0.486 190 L N 3.028 124.260 121.223 0.015 0.000 2.439 190 L HA 0.093 4.437 4.340 0.006 0.000 0.269 190 L C 1.058 177.939 176.870 0.019 0.000 1.179 190 L CA -0.159 54.670 54.840 -0.018 0.000 0.828 190 L CB 0.670 42.725 42.059 -0.007 0.000 1.106 190 L HN 0.391 nan 8.230 nan 0.000 0.467 191 K N 1.583 121.987 120.400 0.006 0.000 2.336 191 K HA -0.056 4.268 4.320 0.006 0.000 0.262 191 K C 0.935 177.555 176.600 0.033 0.000 0.992 191 K CA -0.067 56.236 56.287 0.026 0.000 0.927 191 K CB 0.668 33.183 32.500 0.024 0.000 0.956 191 K HN 0.567 nan 8.250 nan 0.000 0.495 192 E N 1.311 121.532 120.200 0.034 0.000 2.153 192 E HA -0.212 4.142 4.350 0.006 0.000 0.194 192 E C 0.592 177.208 176.600 0.028 0.000 0.988 192 E CA 1.637 58.055 56.400 0.031 0.000 0.811 192 E CB 0.186 29.904 29.700 0.029 0.000 0.746 192 E HN 0.569 nan 8.360 nan 0.000 0.466 193 D N -0.728 119.691 120.400 0.032 0.000 2.368 193 D HA -0.046 4.598 4.640 0.006 0.000 0.218 193 D C 0.481 176.801 176.300 0.033 0.000 1.112 193 D CA 0.054 54.071 54.000 0.028 0.000 0.834 193 D CB 0.311 41.131 40.800 0.033 0.000 0.953 193 D HN 0.061 nan 8.370 nan 0.000 0.505 194 Q N 0.232 120.062 119.800 0.049 0.000 2.165 194 Q HA 0.101 4.445 4.340 0.006 0.000 0.245 194 Q C 0.968 177.019 176.000 0.085 0.000 0.841 194 Q CA 0.180 56.043 55.803 0.100 0.000 1.078 194 Q CB 0.683 29.512 28.738 0.151 0.000 1.169 194 Q HN 0.437 nan 8.270 nan 0.000 0.475 195 T N -2.732 111.831 114.554 0.015 0.000 3.160 195 T HA -0.085 4.269 4.350 0.006 0.000 0.257 195 T C 1.399 176.069 174.700 -0.050 0.000 1.147 195 T CA 0.711 62.816 62.100 0.008 0.000 1.064 195 T CB 0.007 68.878 68.868 0.005 0.000 0.949 195 T HN 0.482 nan 8.240 nan 0.000 0.526 196 E N 0.249 120.342 120.200 -0.178 0.000 2.265 196 E HA -0.200 4.154 4.350 0.006 0.000 0.196 196 E C 0.818 177.236 176.600 -0.303 0.000 0.996 196 E CA 0.870 57.095 56.400 -0.293 0.000 0.832 196 E CB -0.681 28.747 29.700 -0.454 0.000 0.756 196 E HN 0.648 nan 8.360 nan 0.000 0.491 197 Y N 0.699 121.038 120.300 0.065 0.000 2.502 197 Y HA 0.200 4.753 4.550 0.005 0.000 0.295 197 Y C 1.477 177.424 175.900 0.077 0.000 1.193 197 Y CA 0.274 58.440 58.100 0.109 0.000 1.295 197 Y CB 0.139 38.720 38.460 0.201 0.000 1.059 197 Y HN 0.046 nan 8.280 nan 0.000 0.514 198 L N -0.855 120.435 121.223 0.112 0.000 2.616 198 L HA 0.141 4.484 4.340 0.006 0.000 0.229 198 L C 0.429 177.328 176.870 0.048 0.000 1.110 198 L CA 0.069 54.956 54.840 0.078 0.000 0.884 198 L CB 0.181 42.271 42.059 0.051 0.000 1.115 198 L HN -0.053 nan 8.230 nan 0.000 0.481 199 E N 0.999 121.214 120.200 0.025 0.000 2.289 199 E HA -0.016 4.338 4.350 0.006 0.000 0.278 199 E C 0.557 177.171 176.600 0.023 0.000 1.032 199 E CA 0.046 56.452 56.400 0.010 0.000 0.854 199 E CB 1.807 31.495 29.700 -0.020 0.000 1.046 199 E HN 0.152 nan 8.360 nan 0.000 0.409 200 E N 3.827 124.041 120.200 0.023 0.000 2.058 200 E HA -0.245 4.109 4.350 0.006 0.000 0.194 200 E C 1.722 178.333 176.600 0.019 0.000 0.997 200 E CA 1.449 57.866 56.400 0.027 0.000 0.801 200 E CB 0.179 29.894 29.700 0.024 0.000 0.746 200 E HN 0.438 nan 8.360 nan 0.000 0.450 201 R N -0.017 120.488 120.500 0.007 0.000 2.148 201 R HA -0.077 4.267 4.340 0.006 0.000 0.223 201 R C 2.300 178.601 176.300 0.001 0.000 1.088 201 R CA 1.228 57.328 56.100 0.000 0.000 0.985 201 R CB -0.355 29.941 30.300 -0.007 0.000 0.880 201 R HN -0.030 nan 8.270 nan 0.000 0.451 202 R N 1.633 122.134 120.500 0.001 0.000 2.073 202 R HA 0.080 4.424 4.340 0.006 0.000 0.229 202 R C 2.077 178.408 176.300 0.051 0.000 1.120 202 R CA 1.334 57.438 56.100 0.007 0.000 0.967 202 R CB -0.438 29.839 30.300 -0.039 0.000 0.862 202 R HN 0.325 nan 8.270 nan 0.000 0.436 203 I N 0.520 121.128 120.570 0.063 0.000 2.202 203 I HA -0.269 3.904 4.170 0.006 0.000 0.242 203 I C 2.076 178.210 176.117 0.028 0.000 1.091 203 I CA 1.480 62.822 61.300 0.070 0.000 1.368 203 I CB -0.252 37.790 38.000 0.070 0.000 1.058 203 I HN 0.159 nan 8.210 nan 0.000 0.410 204 K N 0.505 120.915 120.400 0.016 0.000 2.063 204 K HA -0.268 4.056 4.320 0.006 0.000 0.208 204 K C 2.085 178.674 176.600 -0.018 0.000 1.048 204 K CA 1.759 58.044 56.287 -0.004 0.000 0.928 204 K CB -0.244 32.253 32.500 -0.005 0.000 0.713 204 K HN 0.357 nan 8.250 nan 0.000 0.442 205 E N 1.091 121.285 120.200 -0.010 0.000 2.077 205 E HA -0.195 4.159 4.350 0.006 0.000 0.193 205 E C 1.949 178.532 176.600 -0.029 0.000 0.989 205 E CA 1.103 57.489 56.400 -0.022 0.000 0.800 205 E CB 0.003 29.697 29.700 -0.011 0.000 0.746 205 E HN 0.272 nan 8.360 nan 0.000 0.452 206 I N 0.379 120.954 120.570 0.008 0.000 2.353 206 I HA -0.207 3.967 4.170 0.006 0.000 0.248 206 I C 2.366 178.481 176.117 -0.004 0.000 1.119 206 I CA 0.405 61.724 61.300 0.031 0.000 1.417 206 I CB -0.051 37.985 38.000 0.060 0.000 1.078 206 I HN 0.043 nan 8.210 nan 0.000 0.421 207 V N 1.162 121.059 119.914 -0.029 0.000 2.343 207 V HA -0.318 3.806 4.120 0.006 0.000 0.247 207 V C 2.524 178.568 176.094 -0.083 0.000 1.051 207 V CA 2.010 64.282 62.300 -0.048 0.000 1.036 207 V CB -0.665 31.131 31.823 -0.043 0.000 0.654 207 V HN 0.422 nan 8.190 nan 0.000 0.451 208 K N 0.158 120.499 120.400 -0.099 0.000 2.148 208 K HA -0.203 4.121 4.320 0.006 0.000 0.204 208 K C 2.253 178.750 176.600 -0.172 0.000 1.050 208 K CA 1.528 57.729 56.287 -0.143 0.000 0.942 208 K CB -0.075 32.355 32.500 -0.117 0.000 0.724 208 K HN 0.396 nan 8.250 nan 0.000 0.446 209 K N -0.820 119.465 120.400 -0.191 0.000 2.076 209 K HA -0.111 4.213 4.320 0.006 0.000 0.204 209 K C 1.343 177.697 176.600 -0.411 0.000 1.051 209 K CA 1.194 57.277 56.287 -0.339 0.000 0.949 209 K CB 0.161 32.377 32.500 -0.473 0.000 0.726 209 K HN 0.295 nan 8.250 nan 0.000 0.443 210 H N -1.860 117.172 119.070 -0.064 0.000 3.058 210 H HA 0.261 4.820 4.556 0.006 0.000 0.258 210 H C 0.123 175.416 175.328 -0.058 0.000 1.015 210 H CA 0.180 56.195 56.048 -0.055 0.000 1.210 210 H CB 1.368 31.090 29.762 -0.067 0.000 1.481 210 H HN -0.010 nan 8.280 nan 0.000 0.492 211 S N 0.916 116.625 115.700 0.016 0.000 2.740 211 S HA 0.069 4.543 4.470 0.006 0.000 0.244 211 S C 1.400 175.947 174.600 -0.088 0.000 1.101 211 S CA -0.251 57.941 58.200 -0.014 0.000 1.123 211 S CB 1.466 64.657 63.200 -0.015 0.000 1.012 211 S HN 0.325 nan 8.310 nan 0.000 0.491 212 Q N 0.748 120.435 119.800 -0.188 0.000 2.123 212 Q HA 0.068 4.412 4.340 0.006 0.000 0.199 212 Q C -0.736 174.903 176.000 -0.602 0.000 0.966 212 Q CA 1.287 56.818 55.803 -0.453 0.000 0.845 212 Q CB 0.153 28.488 28.738 -0.672 0.000 0.907 212 Q HN 0.476 nan 8.270 nan 0.000 0.439 213 F N 1.380 121.329 119.950 -0.001 0.000 2.359 213 F HA 0.416 4.947 4.527 0.007 0.000 0.370 213 F C -0.507 175.292 175.800 -0.002 0.000 1.077 213 F CA -0.839 57.157 58.000 -0.006 0.000 1.136 213 F CB 0.910 39.903 39.000 -0.012 0.000 1.387 213 F HN -0.079 nan 8.300 nan 0.000 0.468 214 I N 0.917 121.566 120.570 0.131 0.000 2.603 214 I HA 0.328 4.502 4.170 0.006 0.000 0.300 214 I C 1.281 177.425 176.117 0.045 0.000 1.017 214 I CA -0.549 60.812 61.300 0.101 0.000 1.098 214 I CB 1.844 39.907 38.000 0.105 0.000 1.279 214 I HN 0.569 nan 8.210 nan 0.000 0.437 215 G N 4.423 113.196 108.800 -0.045 0.000 3.124 215 G HA2 0.041 4.005 3.960 0.006 0.000 0.212 215 G HA3 0.041 4.005 3.960 0.006 0.000 0.212 215 G C -0.264 174.205 174.900 -0.719 0.000 1.181 215 G CA 0.476 45.370 45.100 -0.343 0.000 0.803 215 G HN 0.475 nan 8.290 nan 0.000 0.529 216 Y N -1.245 119.083 120.300 0.047 0.000 2.562 216 Y HA 0.433 4.987 4.550 0.007 0.000 0.345 216 Y C -2.368 173.568 175.900 0.059 0.000 1.045 216 Y CA -2.708 55.424 58.100 0.053 0.000 1.028 216 Y CB 1.585 40.074 38.460 0.049 0.000 1.297 216 Y HN -0.152 nan 8.280 nan 0.000 0.463 217 P HA 0.252 nan 4.420 nan 0.000 0.271 217 P C -0.837 176.549 177.300 0.143 0.000 1.216 217 P CA 0.264 63.449 63.100 0.142 0.000 0.771 217 P CB 0.554 32.330 31.700 0.126 0.000 0.864 218 I N 2.355 122.979 120.570 0.089 0.000 2.362 218 I HA 0.256 4.430 4.170 0.006 0.000 0.289 218 I C 0.057 176.208 176.117 0.057 0.000 0.994 218 I CA -0.255 61.088 61.300 0.071 0.000 1.158 218 I CB 1.691 39.719 38.000 0.046 0.000 1.315 218 I HN 0.162 nan 8.210 nan 0.000 0.451 219 T N 7.035 121.632 114.554 0.072 0.000 2.770 219 T HA 0.389 4.743 4.350 0.006 0.000 0.283 219 T C -0.530 174.275 174.700 0.175 0.000 0.988 219 T CA -0.382 61.785 62.100 0.112 0.000 0.957 219 T CB 1.375 70.327 68.868 0.140 0.000 0.930 219 T HN 0.218 nan 8.240 nan 0.000 0.443 220 L N 5.249 126.565 121.223 0.155 0.000 2.255 220 L HA 0.539 4.883 4.340 0.006 0.000 0.289 220 L C -0.928 176.116 176.870 0.290 0.000 1.046 220 L CA -0.551 54.391 54.840 0.169 0.000 0.816 220 L CB -0.450 41.661 42.059 0.088 0.000 1.197 220 L HN 0.404 nan 8.230 nan 0.000 0.427 221 F N 4.383 124.329 119.950 -0.007 0.000 2.506 221 F HA 0.249 4.779 4.527 0.006 0.000 0.351 221 F C 0.663 176.462 175.800 -0.002 0.000 1.136 221 F CA -0.286 57.710 58.000 -0.007 0.000 1.298 221 F CB 0.623 39.620 39.000 -0.004 0.000 1.145 221 F HN 0.160 nan 8.300 nan 0.000 0.593 222 V N 2.990 122.976 119.914 0.119 0.000 2.743 222 V HA 0.252 4.376 4.120 0.006 0.000 0.301 222 V C 0.215 176.352 176.094 0.072 0.000 1.057 222 V CA -0.866 61.472 62.300 0.065 0.000 1.006 222 V CB 1.477 33.304 31.823 0.008 0.000 1.024 222 V HN 0.682 nan 8.190 nan 0.000 0.473 223 E N 0.000 120.234 120.200 0.056 0.000 2.725 223 E HA 0.000 4.354 4.350 0.006 0.000 0.291 223 E CA 0.000 56.430 56.400 0.050 0.000 0.976 223 E CB 0.000 29.728 29.700 0.047 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440