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 3kzn_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHFLNTQDW SRAELDALLT QAALFKRNKL GSELKGKSIA LVFFNPSMRT DATA SEQUENCE RTSFELGAFQ LGGHAVVLQP GKDAWPIEFN LGTVMDGDTE EHIAEVARVL DATA SEQUENCE GRYVDLIGVR AFPKFVDWSK DREDQVLKSF AKYSPVPVIN METITHPCQE DATA SEQUENCE LAHALALQEH FGTPDLRGKK YVLTWTYHPK PLNTAVANSA LTIATRMGMD DATA SEQUENCE VTLLCPTPDY ILDERYMDWA AQNVAESGGS LQVSHDIDSA YAGADVVYAK DATA SEQUENCE SWGALPFFGN WEPEKPIRDQ YQHFIVDERK MALTNNGVFS HCLPLRRNVX DATA SEQUENCE ATDAVMDSPN CIAIDEAENR LHVQKAIMAA LV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.686 176.870 -0.307 0.000 1.165 3 L CA 0.000 54.731 54.840 -0.181 0.000 0.813 3 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 4 K N 3.492 123.714 120.400 -0.296 0.000 2.183 4 K HA 0.674 4.994 4.320 -0.000 0.000 0.274 4 K C -1.058 175.400 176.600 -0.237 0.000 1.009 4 K CA -0.204 55.935 56.287 -0.247 0.000 0.888 4 K CB 0.615 32.994 32.500 -0.201 0.000 1.078 4 K HN 0.615 nan 8.250 nan 0.000 0.459 5 H N 2.279 121.469 119.070 0.199 0.000 2.797 5 H HA 0.335 4.891 4.556 -0.000 0.000 0.362 5 H C -1.141 174.522 175.328 0.558 0.000 1.183 5 H CA -0.716 55.515 56.048 0.305 0.000 1.197 5 H CB 1.300 31.184 29.762 0.204 0.000 1.835 5 H HN 0.500 nan 8.280 nan 0.000 0.567 6 F N 2.613 122.842 119.950 0.465 0.000 2.366 6 F HA 0.257 4.784 4.527 -0.000 0.000 0.357 6 F C -0.064 175.849 175.800 0.189 0.000 1.107 6 F CA -0.320 57.872 58.000 0.320 0.000 1.208 6 F CB -0.320 38.741 39.000 0.102 0.000 1.464 6 F HN 0.322 nan 8.300 nan 0.000 0.501 7 L N 2.169 123.365 121.223 -0.045 0.000 2.316 7 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 7 L C 0.261 176.989 176.870 -0.235 0.000 1.070 7 L CA 0.316 55.107 54.840 -0.083 0.000 0.820 7 L CB -0.080 41.995 42.059 0.027 0.000 0.992 7 L HN 0.330 nan 8.230 nan 0.000 0.466 8 N N -1.416 117.070 118.700 -0.357 0.000 2.504 8 N HA 0.095 4.835 4.740 -0.000 0.000 0.268 8 N C 0.425 175.664 175.510 -0.451 0.000 1.184 8 N CA 0.299 53.154 53.050 -0.326 0.000 0.875 8 N CB 1.956 40.414 38.487 -0.049 0.000 1.630 8 N HN -0.132 nan 8.380 nan 0.000 0.486 9 T N -1.549 112.772 114.554 -0.388 0.000 2.915 9 T HA -0.160 4.189 4.350 -0.000 0.000 0.269 9 T C 1.479 176.099 174.700 -0.134 0.000 1.071 9 T CA 1.214 63.155 62.100 -0.265 0.000 1.132 9 T CB 0.119 68.918 68.868 -0.115 0.000 0.878 9 T HN 0.400 nan 8.240 nan 0.000 0.479 10 Q N 1.528 121.167 119.800 -0.268 0.000 2.297 10 Q HA -0.115 4.225 4.340 -0.000 0.000 0.208 10 Q C 1.465 177.303 176.000 -0.269 0.000 0.981 10 Q CA 1.559 57.099 55.803 -0.438 0.000 0.876 10 Q CB -0.505 27.524 28.738 -1.183 0.000 0.921 10 Q HN 0.572 nan 8.270 nan 0.000 0.446 11 D N -1.466 118.881 120.400 -0.089 0.000 2.347 11 D HA -0.050 4.589 4.640 -0.000 0.000 0.213 11 D C -0.499 175.903 176.300 0.170 0.000 0.985 11 D CA 0.330 54.358 54.000 0.046 0.000 0.879 11 D CB 0.023 40.904 40.800 0.134 0.000 0.919 11 D HN 0.205 nan 8.370 nan 0.000 0.526 12 W N 1.649 122.895 121.300 -0.090 0.000 2.516 12 W HA 0.301 4.961 4.660 -0.000 0.000 0.343 12 W C 0.870 177.366 176.519 -0.038 0.000 1.094 12 W CA -1.143 56.188 57.345 -0.023 0.000 1.250 12 W CB 0.660 30.151 29.460 0.052 0.000 1.308 12 W HN -0.314 nan 8.180 nan 0.000 0.588 13 S N 1.326 117.116 115.700 0.150 0.000 2.614 13 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 13 S C 1.201 175.868 174.600 0.113 0.000 1.303 13 S CA -0.405 57.842 58.200 0.077 0.000 1.000 13 S CB 1.348 64.563 63.200 0.024 0.000 0.935 13 S HN 0.511 nan 8.310 nan 0.000 0.551 14 R N 1.187 121.724 120.500 0.061 0.000 2.096 14 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 14 R C 2.315 178.654 176.300 0.065 0.000 1.127 14 R CA 1.909 58.041 56.100 0.055 0.000 0.968 14 R CB -1.443 28.871 30.300 0.023 0.000 0.861 14 R HN 0.841 nan 8.270 nan 0.000 0.440 15 A N 0.521 123.375 122.820 0.056 0.000 1.902 15 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 15 A C 1.964 179.602 177.584 0.091 0.000 1.181 15 A CA 1.698 53.766 52.037 0.052 0.000 0.623 15 A CB -0.470 18.547 19.000 0.030 0.000 0.818 15 A HN 0.534 nan 8.150 nan 0.000 0.443 16 E N -0.108 120.176 120.200 0.139 0.000 2.072 16 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 16 E C 1.977 178.768 176.600 0.319 0.000 0.985 16 E CA 1.116 57.668 56.400 0.252 0.000 0.801 16 E CB -0.303 29.589 29.700 0.321 0.000 0.750 16 E HN 0.620 nan 8.360 nan 0.000 0.452 17 L N 1.279 122.663 121.223 0.268 0.000 2.046 17 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 17 L C 2.027 178.951 176.870 0.090 0.000 1.077 17 L CA 0.958 55.896 54.840 0.164 0.000 0.747 17 L CB -0.427 41.701 42.059 0.115 0.000 0.896 17 L HN 0.070 nan 8.230 nan 0.000 0.432 18 D N 0.326 120.772 120.400 0.076 0.000 2.149 18 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 18 D C 2.204 178.527 176.300 0.038 0.000 0.990 18 D CA 1.523 55.548 54.000 0.042 0.000 0.839 18 D CB -0.018 40.801 40.800 0.031 0.000 0.948 18 D HN 0.334 nan 8.370 nan 0.000 0.460 19 A N 0.558 123.416 122.820 0.063 0.000 1.898 19 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 19 A C 2.401 180.011 177.584 0.043 0.000 1.181 19 A CA 0.767 52.836 52.037 0.052 0.000 0.620 19 A CB -0.695 18.352 19.000 0.079 0.000 0.819 19 A HN 0.192 nan 8.150 nan 0.000 0.442 20 L N -0.694 120.568 121.223 0.066 0.000 2.017 20 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 20 L C 2.590 179.456 176.870 -0.006 0.000 1.073 20 L CA 1.191 56.041 54.840 0.017 0.000 0.745 20 L CB -0.549 41.478 42.059 -0.054 0.000 0.894 20 L HN 0.378 nan 8.230 nan 0.000 0.432 21 L N -0.930 120.291 121.223 -0.003 0.000 2.083 21 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 21 L C 2.569 179.431 176.870 -0.013 0.000 1.083 21 L CA 1.423 56.259 54.840 -0.006 0.000 0.752 21 L CB -0.741 41.317 42.059 -0.003 0.000 0.899 21 L HN 0.265 nan 8.230 nan 0.000 0.433 22 T N -1.533 113.009 114.554 -0.020 0.000 2.821 22 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 22 T C 1.819 176.471 174.700 -0.080 0.000 1.046 22 T CA 1.164 63.239 62.100 -0.042 0.000 1.139 22 T CB -0.060 68.786 68.868 -0.036 0.000 0.871 22 T HN 0.186 nan 8.240 nan 0.000 0.454 23 Q N 1.414 121.162 119.800 -0.086 0.000 2.119 23 Q HA 0.128 4.467 4.340 -0.000 0.000 0.201 23 Q C 2.240 178.148 176.000 -0.153 0.000 0.972 23 Q CA 1.609 57.297 55.803 -0.191 0.000 0.847 23 Q CB -0.649 28.004 28.738 -0.142 0.000 0.903 23 Q HN 0.479 nan 8.270 nan 0.000 0.433 24 A N 0.273 123.099 122.820 0.010 0.000 1.902 24 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 24 A C 2.283 179.891 177.584 0.040 0.000 1.181 24 A CA 1.813 53.924 52.037 0.122 0.000 0.623 24 A CB -1.123 17.930 19.000 0.088 0.000 0.818 24 A HN 0.511 nan 8.150 nan 0.000 0.443 25 A N -0.382 122.416 122.820 -0.037 0.000 1.933 25 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 25 A C 2.154 179.677 177.584 -0.102 0.000 1.175 25 A CA 1.409 53.400 52.037 -0.076 0.000 0.628 25 A CB -0.520 18.442 19.000 -0.062 0.000 0.814 25 A HN 0.475 nan 8.150 nan 0.000 0.444 26 L N -2.066 119.074 121.223 -0.139 0.000 2.056 26 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 26 L C 2.452 179.245 176.870 -0.129 0.000 1.078 26 L CA 1.242 55.973 54.840 -0.181 0.000 0.749 26 L CB -0.539 41.342 42.059 -0.296 0.000 0.901 26 L HN 0.437 nan 8.230 nan 0.000 0.433 27 F N 0.238 120.158 119.950 -0.049 0.000 2.216 27 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 27 F C 2.656 178.412 175.800 -0.074 0.000 1.085 27 F CA 0.958 58.945 58.000 -0.023 0.000 1.326 27 F CB -0.071 38.949 39.000 0.034 0.000 1.027 27 F HN 0.005 nan 8.300 nan 0.000 0.497 28 K N 0.626 120.980 120.400 -0.077 0.000 2.211 28 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 28 K C 1.933 178.440 176.600 -0.154 0.000 1.050 28 K CA 0.973 57.006 56.287 -0.424 0.000 0.945 28 K CB 0.057 32.171 32.500 -0.643 0.000 0.732 28 K HN 0.185 nan 8.250 nan 0.000 0.451 29 R N -0.469 119.984 120.500 -0.079 0.000 2.246 29 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 29 R C 0.107 176.406 176.300 -0.002 0.000 0.984 29 R CA 0.509 56.584 56.100 -0.042 0.000 1.015 29 R CB 0.083 30.353 30.300 -0.049 0.000 0.930 29 R HN 0.039 nan 8.270 nan 0.000 0.475 30 N N 0.727 119.449 118.700 0.036 0.000 2.732 30 N HA 0.021 4.760 4.740 -0.000 0.000 0.247 30 N C 0.166 175.764 175.510 0.147 0.000 1.305 30 N CA -0.258 52.832 53.050 0.066 0.000 0.762 30 N CB 0.854 39.367 38.487 0.044 0.000 1.361 30 N HN -0.023 nan 8.380 nan 0.000 0.545 31 K N 1.748 122.220 120.400 0.120 0.000 2.288 31 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 31 K C -0.072 176.559 176.600 0.051 0.000 1.048 31 K CA 0.560 56.921 56.287 0.124 0.000 0.956 31 K CB 0.227 32.791 32.500 0.108 0.000 0.746 31 K HN 0.314 nan 8.250 nan 0.000 0.461 32 L N 1.449 122.692 121.223 0.033 0.000 2.312 32 L HA 0.485 4.825 4.340 -0.000 0.000 0.281 32 L C 0.368 177.249 176.870 0.018 0.000 1.070 32 L CA -0.494 54.331 54.840 -0.025 0.000 0.805 32 L CB 1.615 43.647 42.059 -0.046 0.000 1.174 32 L HN 0.371 nan 8.230 nan 0.000 0.434 33 G N 0.357 109.151 108.800 -0.010 0.000 2.619 33 G HA2 0.386 4.346 3.960 -0.000 0.000 0.305 33 G HA3 0.386 4.346 3.960 -0.000 0.000 0.305 33 G C -0.500 174.402 174.900 0.004 0.000 1.330 33 G CA 0.147 45.272 45.100 0.041 0.000 0.789 33 G HN 0.487 nan 8.290 nan 0.000 0.487 34 S N -1.374 114.348 115.700 0.035 0.000 2.846 34 S HA 0.219 4.689 4.470 -0.000 0.000 0.249 34 S C 0.788 175.413 174.600 0.042 0.000 1.028 34 S CA 0.135 58.347 58.200 0.020 0.000 1.043 34 S CB 0.968 64.178 63.200 0.017 0.000 0.990 34 S HN 0.405 nan 8.310 nan 0.000 0.564 35 E N 1.699 121.945 120.200 0.075 0.000 2.267 35 E HA 0.070 4.420 4.350 -0.000 0.000 0.197 35 E C 0.884 177.524 176.600 0.066 0.000 0.998 35 E CA 0.987 57.446 56.400 0.097 0.000 0.830 35 E CB -0.261 29.553 29.700 0.189 0.000 0.751 35 E HN 0.613 nan 8.360 nan 0.000 0.491 36 L N 0.080 121.326 121.223 0.038 0.000 3.168 36 L HA 0.212 4.552 4.340 -0.000 0.000 0.277 36 L C 0.233 177.126 176.870 0.038 0.000 1.245 36 L CA -0.460 54.404 54.840 0.039 0.000 1.035 36 L CB 0.312 42.388 42.059 0.028 0.000 1.399 36 L HN -0.109 nan 8.230 nan 0.000 0.580 37 K N 1.467 121.886 120.400 0.031 0.000 2.437 37 K HA 0.117 4.437 4.320 -0.000 0.000 0.277 37 K C 1.275 177.899 176.600 0.040 0.000 1.073 37 K CA 1.119 57.423 56.287 0.028 0.000 1.105 37 K CB 0.186 32.698 32.500 0.021 0.000 0.881 37 K HN 0.346 nan 8.250 nan 0.000 0.475 38 G N 3.158 111.986 108.800 0.047 0.000 2.184 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 38 G C -0.141 174.798 174.900 0.064 0.000 0.975 38 G CA 0.281 45.411 45.100 0.051 0.000 0.642 38 G HN 0.546 nan 8.290 nan 0.000 0.536 39 K N 0.568 121.011 120.400 0.073 0.000 2.090 39 K HA 0.762 5.082 4.320 -0.000 0.000 0.249 39 K C 0.456 177.121 176.600 0.108 0.000 0.995 39 K CA 0.268 56.605 56.287 0.083 0.000 0.914 39 K CB 1.641 34.186 32.500 0.075 0.000 1.057 39 K HN 0.777 nan 8.250 nan 0.000 0.462 40 S N -0.314 115.454 115.700 0.113 0.000 2.588 40 S HA 0.688 5.158 4.470 -0.000 0.000 0.275 40 S C -0.749 173.916 174.600 0.109 0.000 1.130 40 S CA -0.959 57.321 58.200 0.133 0.000 0.855 40 S CB 1.448 64.744 63.200 0.160 0.000 1.116 40 S HN 0.600 nan 8.310 nan 0.000 0.472 41 I N 0.848 121.473 120.570 0.092 0.000 2.582 41 I HA 0.757 4.926 4.170 -0.000 0.000 0.292 41 I C -0.835 175.295 176.117 0.021 0.000 1.066 41 I CA -1.081 60.250 61.300 0.051 0.000 1.053 41 I CB 1.839 39.860 38.000 0.034 0.000 1.241 41 I HN 1.039 nan 8.210 nan 0.000 0.421 42 A N 8.233 131.052 122.820 -0.001 0.000 2.252 42 A HA 0.608 4.928 4.320 -0.000 0.000 0.309 42 A C -0.838 176.653 177.584 -0.154 0.000 1.285 42 A CA -0.522 51.501 52.037 -0.023 0.000 0.900 42 A CB 0.303 19.322 19.000 0.031 0.000 1.157 42 A HN 0.710 nan 8.150 nan 0.000 0.536 43 L N 4.030 125.141 121.223 -0.187 0.000 2.270 43 L HA 0.281 4.621 4.340 -0.000 0.000 0.286 43 L C -0.648 175.935 176.870 -0.479 0.000 1.059 43 L CA -0.563 54.023 54.840 -0.423 0.000 0.839 43 L CB 0.910 42.816 42.059 -0.254 0.000 1.221 43 L HN 0.417 nan 8.230 nan 0.000 0.431 44 V N 3.827 123.409 119.914 -0.553 0.000 2.334 44 V HA 0.226 4.346 4.120 -0.000 0.000 0.267 44 V C -0.143 175.651 176.094 -0.499 0.000 1.040 44 V CA -0.174 61.874 62.300 -0.420 0.000 0.866 44 V CB 0.254 31.885 31.823 -0.320 0.000 1.019 44 V HN 0.355 nan 8.190 nan 0.000 0.468 45 F N 4.730 124.579 119.950 -0.170 0.000 2.335 45 F HA 0.466 4.993 4.527 -0.000 0.000 0.365 45 F C 0.781 176.491 175.800 -0.149 0.000 1.122 45 F CA -0.659 57.284 58.000 -0.095 0.000 1.151 45 F CB 0.783 39.736 39.000 -0.080 0.000 1.282 45 F HN 0.363 nan 8.300 nan 0.000 0.513 46 F N 0.978 121.011 119.950 0.139 0.000 2.615 46 F HA 0.069 4.595 4.527 -0.000 0.000 0.297 46 F C 0.404 176.262 175.800 0.095 0.000 1.124 46 F CA 0.259 58.333 58.000 0.123 0.000 1.451 46 F CB -0.137 38.933 39.000 0.116 0.000 1.103 46 F HN 0.291 nan 8.300 nan 0.000 0.569 47 N N -0.725 118.121 118.700 0.243 0.000 2.310 47 N HA 0.323 5.063 4.740 -0.000 0.000 0.292 47 N C -2.848 172.699 175.510 0.063 0.000 1.049 47 N CA -1.681 51.398 53.050 0.048 0.000 0.849 47 N CB 1.849 40.231 38.487 -0.175 0.000 1.532 47 N HN -0.309 nan 8.380 nan 0.000 0.479 48 P HA 0.247 nan 4.420 nan 0.000 0.274 48 P C -0.949 176.238 177.300 -0.190 0.000 1.231 48 P CA -0.410 62.578 63.100 -0.187 0.000 0.790 48 P CB 0.939 32.528 31.700 -0.184 0.000 0.951 49 S N 1.589 117.096 115.700 -0.321 0.000 2.614 49 S HA 0.264 4.734 4.470 -0.000 0.000 0.259 49 S C 0.713 175.192 174.600 -0.201 0.000 1.118 49 S CA -0.526 57.587 58.200 -0.146 0.000 1.065 49 S CB 0.062 63.307 63.200 0.075 0.000 1.121 49 S HN 0.261 nan 8.310 nan 0.000 0.458 50 M N 3.648 123.171 119.600 -0.127 0.000 2.132 50 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 50 M C 2.406 178.687 176.300 -0.032 0.000 1.065 50 M CA 1.588 56.826 55.300 -0.104 0.000 1.122 50 M CB -0.387 32.170 32.600 -0.073 0.000 1.365 50 M HN 0.814 nan 8.290 nan 0.000 0.411 51 R N -0.323 120.189 120.500 0.019 0.000 2.092 51 R HA -0.062 4.277 4.340 -0.000 0.000 0.231 51 R C 1.676 178.044 176.300 0.114 0.000 1.119 51 R CA 1.858 57.992 56.100 0.057 0.000 0.970 51 R CB -1.049 29.295 30.300 0.074 0.000 0.864 51 R HN 0.161 nan 8.270 nan 0.000 0.440 52 T N 0.921 115.590 114.554 0.191 0.000 2.812 52 T HA -0.050 4.299 4.350 -0.000 0.000 0.264 52 T C 1.800 176.766 174.700 0.445 0.000 1.042 52 T CA 1.090 63.417 62.100 0.379 0.000 1.140 52 T CB -0.205 68.979 68.868 0.528 0.000 0.870 52 T HN 0.268 nan 8.240 nan 0.000 0.445 53 R N 0.827 121.476 120.500 0.247 0.000 2.073 53 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 53 R C 2.282 178.674 176.300 0.155 0.000 1.134 53 R CA 1.755 57.977 56.100 0.204 0.000 0.952 53 R CB -0.788 29.417 30.300 -0.158 0.000 0.850 53 R HN 0.314 nan 8.270 nan 0.000 0.433 54 T N 0.713 115.311 114.554 0.072 0.000 2.674 54 T HA -0.152 4.197 4.350 -0.000 0.000 0.265 54 T C 1.954 176.681 174.700 0.044 0.000 1.039 54 T CA 2.007 64.128 62.100 0.036 0.000 1.150 54 T CB -0.320 68.551 68.868 0.004 0.000 0.864 54 T HN 0.531 nan 8.240 nan 0.000 0.427 55 S N 1.217 116.942 115.700 0.041 0.000 2.356 55 S HA -0.071 4.399 4.470 -0.000 0.000 0.223 55 S C 1.859 176.420 174.600 -0.064 0.000 1.032 55 S CA 0.907 59.076 58.200 -0.052 0.000 1.005 55 S CB -0.992 62.136 63.200 -0.120 0.000 0.867 55 S HN 0.353 nan 8.310 nan 0.000 0.449 56 F N 2.249 122.218 119.950 0.033 0.000 2.113 56 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 56 F C 2.799 178.605 175.800 0.009 0.000 1.103 56 F CA 1.502 59.515 58.000 0.023 0.000 1.248 56 F CB -0.560 38.475 39.000 0.058 0.000 0.999 56 F HN 0.303 nan 8.300 nan 0.000 0.475 57 E N 0.445 120.772 120.200 0.212 0.000 2.058 57 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 57 E C 2.220 178.867 176.600 0.079 0.000 0.997 57 E CA 1.408 57.864 56.400 0.092 0.000 0.801 57 E CB -0.273 29.450 29.700 0.039 0.000 0.746 57 E HN 0.392 nan 8.360 nan 0.000 0.450 58 L N -0.090 121.174 121.223 0.069 0.000 2.093 58 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 58 L C 2.621 179.549 176.870 0.096 0.000 1.085 58 L CA 0.964 55.870 54.840 0.111 0.000 0.755 58 L CB -0.585 41.508 42.059 0.056 0.000 0.904 58 L HN 0.317 nan 8.230 nan 0.000 0.435 59 G N -0.237 108.561 108.800 -0.003 0.000 2.440 59 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 59 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 59 G C 1.768 176.636 174.900 -0.052 0.000 1.154 59 G CA 0.865 45.911 45.100 -0.091 0.000 0.767 59 G HN 0.464 nan 8.290 nan 0.000 0.552 60 A N 0.539 123.383 122.820 0.039 0.000 1.873 60 A HA 0.084 4.403 4.320 -0.000 0.000 0.215 60 A C 2.174 179.803 177.584 0.075 0.000 1.186 60 A CA 1.632 53.703 52.037 0.056 0.000 0.616 60 A CB -0.623 18.427 19.000 0.082 0.000 0.823 60 A HN 0.438 nan 8.150 nan 0.000 0.442 61 F N 1.081 121.016 119.950 -0.024 0.000 2.095 61 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 61 F C 2.346 178.140 175.800 -0.010 0.000 1.104 61 F CA 2.332 60.329 58.000 -0.005 0.000 1.232 61 F CB -0.642 38.353 39.000 -0.009 0.000 0.987 61 F HN 0.347 nan 8.300 nan 0.000 0.475 62 Q N -0.002 119.638 119.800 -0.266 0.000 2.291 62 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 62 Q C 1.638 177.468 176.000 -0.282 0.000 0.976 62 Q CA 1.181 56.763 55.803 -0.369 0.000 0.875 62 Q CB -0.175 28.468 28.738 -0.159 0.000 0.927 62 Q HN 0.480 nan 8.270 nan 0.000 0.450 63 L N -0.952 120.146 121.223 -0.208 0.000 2.700 63 L HA 0.281 4.621 4.340 -0.000 0.000 0.234 63 L C 0.842 177.658 176.870 -0.090 0.000 1.156 63 L CA 0.170 54.926 54.840 -0.140 0.000 0.946 63 L CB 0.249 42.219 42.059 -0.149 0.000 1.216 63 L HN 0.338 nan 8.230 nan 0.000 0.493 64 G N 0.027 108.749 108.800 -0.131 0.000 2.159 64 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.256 64 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.256 64 G C 0.450 175.362 174.900 0.019 0.000 0.977 64 G CA -0.038 45.023 45.100 -0.066 0.000 0.652 64 G HN 0.525 nan 8.290 nan 0.000 0.531 65 G N -1.387 107.439 108.800 0.044 0.000 2.795 65 G HA2 0.687 4.647 3.960 -0.000 0.000 0.267 65 G HA3 0.687 4.647 3.960 -0.000 0.000 0.267 65 G C -0.771 174.250 174.900 0.201 0.000 1.362 65 G CA -0.139 45.026 45.100 0.109 0.000 1.048 65 G HN 0.995 nan 8.290 nan 0.000 0.547 66 H N -1.722 117.403 119.070 0.091 0.000 2.954 66 H HA 0.622 5.177 4.556 -0.000 0.000 0.361 66 H C -0.610 174.771 175.328 0.089 0.000 1.122 66 H CA -0.146 55.963 56.048 0.102 0.000 1.217 66 H CB 1.698 31.509 29.762 0.081 0.000 1.776 66 H HN 0.688 nan 8.280 nan 0.000 0.533 67 A N 4.065 126.656 122.820 -0.382 0.000 2.317 67 A HA 0.607 4.927 4.320 -0.000 0.000 0.327 67 A C -1.001 176.457 177.584 -0.210 0.000 1.178 67 A CA -0.650 51.284 52.037 -0.171 0.000 0.817 67 A CB 0.963 19.923 19.000 -0.067 0.000 1.189 67 A HN 0.461 nan 8.150 nan 0.000 0.489 68 V N 3.490 123.405 119.914 0.001 0.000 2.347 68 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 68 V C -0.145 175.976 176.094 0.044 0.000 1.021 68 V CA -0.481 61.858 62.300 0.065 0.000 0.847 68 V CB 1.378 33.270 31.823 0.114 0.000 0.990 68 V HN 0.618 nan 8.190 nan 0.000 0.444 69 V N 7.321 127.270 119.914 0.059 0.000 2.385 69 V HA 0.413 4.533 4.120 -0.000 0.000 0.269 69 V C -0.015 176.132 176.094 0.088 0.000 1.043 69 V CA -0.193 62.175 62.300 0.113 0.000 0.906 69 V CB 0.976 32.865 31.823 0.110 0.000 0.995 69 V HN 0.603 nan 8.190 nan 0.000 0.467 70 L N 5.353 126.631 121.223 0.092 0.000 2.365 70 L HA 0.607 4.947 4.340 -0.000 0.000 0.273 70 L C -0.277 176.612 176.870 0.032 0.000 1.000 70 L CA -0.528 54.329 54.840 0.028 0.000 0.819 70 L CB 2.082 44.133 42.059 -0.014 0.000 1.284 70 L HN 0.580 nan 8.230 nan 0.000 0.418 71 Q N 2.877 122.660 119.800 -0.028 0.000 2.932 71 Q HA 0.230 4.570 4.340 -0.000 0.000 0.248 71 Q C -2.044 173.875 176.000 -0.135 0.000 0.982 71 Q CA -1.638 54.131 55.803 -0.057 0.000 0.730 71 Q CB 1.886 30.608 28.738 -0.027 0.000 1.249 71 Q HN 0.338 nan 8.270 nan 0.000 0.476 72 P HA -0.247 nan 4.420 nan 0.000 0.218 72 P C 1.335 178.573 177.300 -0.102 0.000 1.152 72 P CA 1.712 64.668 63.100 -0.241 0.000 0.857 72 P CB 0.227 31.582 31.700 -0.575 0.000 0.787 73 G N -0.990 107.768 108.800 -0.069 0.000 2.484 73 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 73 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 73 G C 1.330 176.218 174.900 -0.019 0.000 1.130 73 G CA 0.601 45.711 45.100 0.017 0.000 0.784 73 G HN 0.322 nan 8.290 nan 0.000 0.543 74 K N -0.627 119.739 120.400 -0.057 0.000 2.435 74 K HA 0.147 4.467 4.320 -0.000 0.000 0.199 74 K C 0.513 177.047 176.600 -0.109 0.000 1.153 74 K CA 0.331 56.576 56.287 -0.070 0.000 0.974 74 K CB 0.734 33.198 32.500 -0.060 0.000 0.997 74 K HN 0.054 nan 8.250 nan 0.000 0.547 75 D N 0.370 120.693 120.400 -0.128 0.000 2.431 75 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 75 D C -0.546 175.602 176.300 -0.254 0.000 1.130 75 D CA 0.041 53.942 54.000 -0.164 0.000 0.834 75 D CB 1.192 41.922 40.800 -0.116 0.000 0.985 75 D HN 0.176 nan 8.370 nan 0.000 0.504 76 A N -0.500 122.155 122.820 -0.274 0.000 2.601 76 A HA 0.445 4.765 4.320 -0.000 0.000 0.291 76 A C -1.277 176.152 177.584 -0.257 0.000 1.075 76 A CA -0.977 50.822 52.037 -0.395 0.000 0.671 76 A CB 0.704 19.602 19.000 -0.171 0.000 1.277 76 A HN -0.005 nan 8.150 nan 0.000 0.417 77 W N 0.921 122.243 121.300 0.037 0.000 2.079 77 W HA 0.351 5.011 4.660 -0.000 0.000 0.354 77 W C -1.941 174.620 176.519 0.070 0.000 1.302 77 W CA -1.137 56.236 57.345 0.047 0.000 1.281 77 W CB -0.454 29.028 29.460 0.036 0.000 1.165 77 W HN 0.509 nan 8.180 nan 0.000 0.603 78 P HA 0.105 nan 4.420 nan 0.000 0.267 78 P C -0.330 177.108 177.300 0.230 0.000 1.200 78 P CA 0.483 63.740 63.100 0.261 0.000 0.772 78 P CB 0.963 32.797 31.700 0.222 0.000 0.855 79 I N 1.234 121.953 120.570 0.247 0.000 2.428 79 I HA 0.208 4.377 4.170 -0.000 0.000 0.296 79 I C 0.851 176.943 176.117 -0.042 0.000 0.985 79 I CA -0.730 60.605 61.300 0.059 0.000 1.260 79 I CB 1.193 39.199 38.000 0.011 0.000 1.389 79 I HN 0.296 nan 8.210 nan 0.000 0.484 80 E N 4.315 124.362 120.200 -0.254 0.000 2.200 80 E HA 0.264 4.614 4.350 -0.000 0.000 0.283 80 E C -0.577 175.614 176.600 -0.683 0.000 1.015 80 E CA 0.172 56.422 56.400 -0.249 0.000 0.819 80 E CB 0.626 30.245 29.700 -0.135 0.000 1.081 80 E HN 0.374 nan 8.360 nan 0.000 0.397 81 F N 1.371 121.156 119.950 -0.275 0.000 2.694 81 F HA 0.266 4.793 4.527 -0.000 0.000 0.292 81 F C 0.645 176.384 175.800 -0.101 0.000 1.121 81 F CA -0.400 57.437 58.000 -0.271 0.000 1.352 81 F CB 0.057 38.967 39.000 -0.151 0.000 1.107 81 F HN 0.306 nan 8.300 nan 0.000 0.597 82 N N 1.598 120.380 118.700 0.136 0.000 2.415 82 N HA 0.216 4.956 4.740 -0.000 0.000 0.248 82 N C -0.304 175.339 175.510 0.222 0.000 1.271 82 N CA 0.214 53.353 53.050 0.148 0.000 0.913 82 N CB 0.707 39.256 38.487 0.103 0.000 1.129 82 N HN 0.037 nan 8.380 nan 0.000 0.444 83 L N -0.628 120.694 121.223 0.166 0.000 2.352 83 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 83 L C 1.370 178.279 176.870 0.065 0.000 1.034 83 L CA -0.968 53.954 54.840 0.136 0.000 0.806 83 L CB 1.161 43.285 42.059 0.109 0.000 1.244 83 L HN 0.721 nan 8.230 nan 0.000 0.447 84 G N 0.748 109.559 108.800 0.019 0.000 2.341 84 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.292 84 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.292 84 G C 0.235 175.141 174.900 0.011 0.000 1.021 84 G CA 0.703 45.803 45.100 0.002 0.000 0.905 84 G HN 0.855 nan 8.290 nan 0.000 0.508 85 T N -3.572 110.996 114.554 0.023 0.000 2.948 85 T HA 0.686 5.036 4.350 -0.000 0.000 0.285 85 T C -0.009 174.698 174.700 0.011 0.000 1.019 85 T CA -0.540 61.576 62.100 0.026 0.000 1.013 85 T CB 2.580 71.476 68.868 0.047 0.000 1.117 85 T HN 0.656 nan 8.240 nan 0.000 0.533 86 V N 2.918 122.837 119.914 0.008 0.000 2.333 86 V HA 0.267 4.387 4.120 -0.000 0.000 0.274 86 V C 0.634 176.730 176.094 0.003 0.000 1.028 86 V CA -0.575 61.724 62.300 -0.001 0.000 0.851 86 V CB 0.606 32.426 31.823 -0.004 0.000 1.000 86 V HN 0.923 nan 8.190 nan 0.000 0.456 87 M N 4.593 124.193 119.600 -0.000 0.000 3.709 87 M HA 0.111 4.591 4.480 -0.000 0.000 0.197 87 M C 0.158 176.447 176.300 -0.017 0.000 1.511 87 M CA -0.025 55.275 55.300 -0.001 0.000 1.688 87 M CB -0.525 32.075 32.600 0.000 0.000 1.109 87 M HN 0.747 nan 8.290 nan 0.000 0.561 88 D N -1.356 119.036 120.400 -0.013 0.000 2.525 88 D HA 0.240 4.880 4.640 -0.000 0.000 0.229 88 D C 0.752 177.043 176.300 -0.014 0.000 1.202 88 D CA -0.266 53.721 54.000 -0.021 0.000 0.828 88 D CB 0.199 40.989 40.800 -0.017 0.000 1.008 88 D HN 0.342 nan 8.370 nan 0.000 0.493 89 G N -0.148 108.648 108.800 -0.006 0.000 3.194 89 G HA2 0.116 4.076 3.960 -0.000 0.000 0.160 89 G HA3 0.116 4.076 3.960 -0.000 0.000 0.160 89 G C 0.449 175.352 174.900 0.005 0.000 1.267 89 G CA -0.349 44.755 45.100 0.006 0.000 0.962 89 G HN -0.016 nan 8.290 nan 0.000 0.612 90 D N 0.692 121.111 120.400 0.031 0.000 2.194 90 D HA -0.005 4.634 4.640 -0.000 0.000 0.204 90 D C 1.452 177.790 176.300 0.063 0.000 0.964 90 D CA 1.217 55.248 54.000 0.053 0.000 0.846 90 D CB -0.300 40.550 40.800 0.082 0.000 0.962 90 D HN 0.390 nan 8.370 nan 0.000 0.490 91 T N -0.164 114.425 114.554 0.058 0.000 2.870 91 T HA 0.144 4.494 4.350 -0.000 0.000 0.300 91 T C 0.900 175.607 174.700 0.011 0.000 0.989 91 T CA -0.352 61.787 62.100 0.065 0.000 1.139 91 T CB 2.050 70.949 68.868 0.052 0.000 0.920 91 T HN -0.161 nan 8.240 nan 0.000 0.537 92 E N 1.209 121.428 120.200 0.033 0.000 2.340 92 E HA 0.154 4.504 4.350 -0.000 0.000 0.198 92 E C 0.417 177.009 176.600 -0.013 0.000 0.961 92 E CA 0.388 56.754 56.400 -0.057 0.000 0.905 92 E CB 0.641 30.268 29.700 -0.122 0.000 0.884 92 E HN 0.900 nan 8.360 nan 0.000 0.491 93 E N -0.141 120.076 120.200 0.028 0.000 2.356 93 E HA 0.145 4.495 4.350 -0.000 0.000 0.275 93 E C -1.141 175.415 176.600 -0.073 0.000 0.904 93 E CA -0.541 55.859 56.400 0.000 0.000 0.757 93 E CB 1.669 31.392 29.700 0.038 0.000 1.232 93 E HN -0.041 nan 8.360 nan 0.000 0.442 94 H N 3.835 122.799 119.070 -0.175 0.000 2.511 94 H HA 0.147 4.703 4.556 -0.000 0.000 0.346 94 H C 1.048 176.131 175.328 -0.408 0.000 1.128 94 H CA -0.172 55.706 56.048 -0.283 0.000 1.342 94 H CB 1.581 31.185 29.762 -0.263 0.000 1.470 94 H HN 0.681 nan 8.280 nan 0.000 0.546 95 I N 4.323 124.344 120.570 -0.914 0.000 2.423 95 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 95 I C 2.173 177.954 176.117 -0.559 0.000 1.151 95 I CA 1.859 62.672 61.300 -0.811 0.000 1.421 95 I CB -0.739 36.612 38.000 -1.081 0.000 1.079 95 I HN 0.721 nan 8.210 nan 0.000 0.431 96 A N -0.183 122.337 122.820 -0.500 0.000 1.908 96 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 96 A C 2.166 179.545 177.584 -0.342 0.000 1.181 96 A CA 2.024 53.578 52.037 -0.804 0.000 0.627 96 A CB -0.716 17.740 19.000 -0.907 0.000 0.818 96 A HN 0.478 nan 8.150 nan 0.000 0.445 97 E N -0.540 119.525 120.200 -0.225 0.000 2.107 97 E HA -0.042 4.307 4.350 -0.000 0.000 0.191 97 E C 2.016 178.543 176.600 -0.121 0.000 0.982 97 E CA 0.980 57.296 56.400 -0.141 0.000 0.809 97 E CB -0.383 29.260 29.700 -0.095 0.000 0.756 97 E HN 0.323 nan 8.360 nan 0.000 0.459 98 V N 0.898 120.720 119.914 -0.152 0.000 2.295 98 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 98 V C 2.202 178.263 176.094 -0.056 0.000 1.049 98 V CA 1.981 64.225 62.300 -0.094 0.000 1.024 98 V CB -0.840 30.906 31.823 -0.129 0.000 0.648 98 V HN 0.353 nan 8.190 nan 0.000 0.447 99 A N -0.321 122.420 122.820 -0.131 0.000 1.898 99 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 99 A C 2.361 179.962 177.584 0.028 0.000 1.181 99 A CA 1.602 53.639 52.037 -0.001 0.000 0.620 99 A CB -0.451 18.534 19.000 -0.024 0.000 0.819 99 A HN 0.498 nan 8.150 nan 0.000 0.442 100 R N -0.723 119.764 120.500 -0.021 0.000 2.075 100 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 100 R C 2.019 178.267 176.300 -0.087 0.000 1.126 100 R CA 1.435 57.520 56.100 -0.024 0.000 0.963 100 R CB -0.457 29.822 30.300 -0.035 0.000 0.858 100 R HN 0.385 nan 8.270 nan 0.000 0.435 101 V N 1.296 121.131 119.914 -0.132 0.000 2.307 101 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 101 V C 2.292 178.142 176.094 -0.407 0.000 1.045 101 V CA 1.523 63.653 62.300 -0.284 0.000 1.024 101 V CB -0.393 31.294 31.823 -0.226 0.000 0.651 101 V HN 0.292 nan 8.190 nan 0.000 0.449 102 L N 0.552 121.685 121.223 -0.150 0.000 2.079 102 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 102 L C 2.518 179.385 176.870 -0.005 0.000 1.081 102 L CA 1.748 56.579 54.840 -0.014 0.000 0.752 102 L CB -0.997 41.148 42.059 0.142 0.000 0.896 102 L HN 0.510 nan 8.230 nan 0.000 0.433 103 G N -0.851 107.946 108.800 -0.005 0.000 2.498 103 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 103 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 103 G C 1.621 176.519 174.900 -0.004 0.000 1.119 103 G CA 0.120 45.239 45.100 0.032 0.000 0.766 103 G HN 0.188 nan 8.290 nan 0.000 0.552 104 R N -0.825 119.605 120.500 -0.118 0.000 2.280 104 R HA 0.193 4.533 4.340 -0.000 0.000 0.195 104 R C 1.424 177.759 176.300 0.058 0.000 0.935 104 R CA 0.222 56.267 56.100 -0.091 0.000 1.033 104 R CB -0.267 29.909 30.300 -0.207 0.000 0.964 104 R HN 0.619 nan 8.270 nan 0.000 0.489 105 Y N -0.085 120.249 120.300 0.057 0.000 2.382 105 Y HA 0.103 4.653 4.550 -0.000 0.000 0.292 105 Y C 1.377 177.313 175.900 0.060 0.000 1.151 105 Y CA -0.313 57.819 58.100 0.054 0.000 1.198 105 Y CB 0.441 38.933 38.460 0.054 0.000 1.195 105 Y HN -0.241 nan 8.280 nan 0.000 0.530 106 V N -1.935 118.123 119.914 0.241 0.000 3.096 106 V HA 0.294 4.414 4.120 -0.000 0.000 0.319 106 V C -0.051 176.119 176.094 0.127 0.000 1.082 106 V CA -0.740 61.660 62.300 0.166 0.000 1.022 106 V CB 1.739 33.653 31.823 0.150 0.000 1.103 106 V HN 0.180 nan 8.190 nan 0.000 0.455 107 D N 0.600 121.067 120.400 0.112 0.000 2.366 107 D HA 0.306 4.945 4.640 -0.000 0.000 0.205 107 D C 0.129 176.490 176.300 0.102 0.000 1.022 107 D CA 0.845 54.904 54.000 0.099 0.000 0.868 107 D CB 0.888 41.742 40.800 0.090 0.000 0.953 107 D HN 0.420 nan 8.370 nan 0.000 0.514 108 L N 0.543 121.826 121.223 0.099 0.000 2.465 108 L HA 0.488 4.827 4.340 -0.000 0.000 0.257 108 L C -1.069 175.839 176.870 0.063 0.000 0.988 108 L CA -0.709 54.189 54.840 0.096 0.000 0.827 108 L CB 3.073 45.187 42.059 0.091 0.000 1.397 108 L HN -0.290 nan 8.230 nan 0.000 0.410 109 I N 1.010 121.609 120.570 0.049 0.000 2.478 109 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 109 I C 0.133 176.164 176.117 -0.144 0.000 1.042 109 I CA -0.419 60.861 61.300 -0.034 0.000 1.067 109 I CB 2.070 40.090 38.000 0.034 0.000 1.233 109 I HN 0.643 nan 8.210 nan 0.000 0.431 110 G N 5.302 113.926 108.800 -0.293 0.000 2.367 110 G HA2 0.641 4.601 3.960 -0.000 0.000 0.314 110 G HA3 0.641 4.601 3.960 -0.000 0.000 0.314 110 G C -0.939 173.673 174.900 -0.479 0.000 1.130 110 G CA -0.350 44.496 45.100 -0.423 0.000 0.864 110 G HN 0.327 nan 8.290 nan 0.000 0.486 111 V N 2.130 121.807 119.914 -0.395 0.000 2.577 111 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 111 V C -0.101 175.878 176.094 -0.192 0.000 1.042 111 V CA -0.898 61.188 62.300 -0.358 0.000 0.872 111 V CB 1.796 33.373 31.823 -0.410 0.000 0.998 111 V HN 0.830 nan 8.190 nan 0.000 0.423 112 R N 3.411 123.853 120.500 -0.097 0.000 2.439 112 R HA 0.828 5.167 4.340 -0.000 0.000 0.310 112 R C -0.937 175.514 176.300 0.252 0.000 0.955 112 R CA -0.310 55.834 56.100 0.075 0.000 0.853 112 R CB 1.681 32.060 30.300 0.132 0.000 1.171 112 R HN 0.881 nan 8.270 nan 0.000 0.449 113 A N 5.142 128.098 122.820 0.227 0.000 2.497 113 A HA 0.434 4.754 4.320 -0.000 0.000 0.280 113 A C -1.555 176.186 177.584 0.260 0.000 1.065 113 A CA -0.627 51.535 52.037 0.209 0.000 0.781 113 A CB 0.528 19.453 19.000 -0.125 0.000 1.289 113 A HN 0.549 nan 8.150 nan 0.000 0.415 114 F N 2.931 122.905 119.950 0.040 0.000 2.380 114 F HA 0.530 5.057 4.527 -0.000 0.000 0.325 114 F C -1.333 174.454 175.800 -0.022 0.000 1.136 114 F CA -1.763 56.261 58.000 0.040 0.000 1.171 114 F CB 0.421 39.508 39.000 0.144 0.000 1.230 114 F HN 0.392 nan 8.300 nan 0.000 0.554 115 P HA 0.102 nan 4.420 nan 0.000 0.272 115 P C -0.448 176.806 177.300 -0.077 0.000 1.240 115 P CA -0.198 62.831 63.100 -0.118 0.000 0.791 115 P CB 0.849 32.436 31.700 -0.188 0.000 0.978 116 K N -0.379 120.053 120.400 0.053 0.000 2.393 116 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 116 K C -0.041 176.828 176.600 0.448 0.000 1.026 116 K CA 0.120 56.555 56.287 0.247 0.000 1.064 116 K CB -0.344 32.269 32.500 0.189 0.000 0.833 116 K HN 0.306 nan 8.250 nan 0.000 0.521 117 F N -1.262 118.929 119.950 0.401 0.000 3.034 117 F HA -0.287 4.240 4.527 -0.000 0.000 0.286 117 F C 0.963 176.992 175.800 0.382 0.000 0.804 117 F CA 0.107 58.279 58.000 0.286 0.000 1.161 117 F CB -2.209 36.818 39.000 0.045 0.000 1.317 117 F HN -0.161 nan 8.300 nan 0.000 0.453 118 V N -1.920 118.304 119.914 0.518 0.000 2.922 118 V HA 0.130 4.250 4.120 -0.000 0.000 0.242 118 V C 0.562 176.871 176.094 0.358 0.000 1.094 118 V CA 1.560 64.079 62.300 0.364 0.000 1.106 118 V CB 0.412 32.383 31.823 0.247 0.000 0.799 118 V HN 0.345 nan 8.190 nan 0.000 0.474 119 D N -1.561 119.087 120.400 0.414 0.000 2.478 119 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 119 D C 0.095 176.526 176.300 0.219 0.000 1.364 119 D CA -0.571 53.594 54.000 0.275 0.000 0.987 119 D CB 0.941 41.814 40.800 0.121 0.000 1.328 119 D HN 0.243 nan 8.370 nan 0.000 0.584 120 W N 3.541 124.726 121.300 -0.193 0.000 2.392 120 W HA -0.195 4.465 4.660 -0.000 0.000 0.279 120 W C 1.487 177.825 176.519 -0.302 0.000 1.225 120 W CA 1.454 58.460 57.345 -0.565 0.000 1.233 120 W CB 0.337 29.205 29.460 -0.987 0.000 1.122 120 W HN 0.486 nan 8.180 nan 0.000 0.561 121 S N 0.376 115.947 115.700 -0.215 0.000 2.419 121 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 121 S C 1.589 176.005 174.600 -0.306 0.000 1.016 121 S CA 1.268 59.300 58.200 -0.279 0.000 0.974 121 S CB -0.352 62.764 63.200 -0.139 0.000 0.786 121 S HN 0.317 nan 8.310 nan 0.000 0.492 122 K N 0.752 121.014 120.400 -0.229 0.000 2.099 122 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 122 K C 1.700 178.127 176.600 -0.288 0.000 1.047 122 K CA 0.999 57.167 56.287 -0.198 0.000 0.963 122 K CB -0.176 32.270 32.500 -0.090 0.000 0.759 122 K HN 0.270 nan 8.250 nan 0.000 0.451 123 D N 1.309 121.521 120.400 -0.314 0.000 2.144 123 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 123 D C 1.833 177.712 176.300 -0.701 0.000 0.984 123 D CA 1.131 54.907 54.000 -0.375 0.000 0.834 123 D CB -0.155 40.557 40.800 -0.146 0.000 0.955 123 D HN 0.290 nan 8.370 nan 0.000 0.465 124 R N 0.997 120.774 120.500 -1.205 0.000 2.285 124 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 124 R C 1.150 177.095 176.300 -0.591 0.000 1.068 124 R CA 0.837 56.213 56.100 -1.206 0.000 1.004 124 R CB -0.112 29.269 30.300 -1.532 0.000 0.873 124 R HN -0.020 nan 8.270 nan 0.000 0.467 125 E N 1.234 121.168 120.200 -0.444 0.000 2.482 125 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 125 E C -0.146 176.326 176.600 -0.213 0.000 1.047 125 E CA 0.329 56.562 56.400 -0.278 0.000 0.869 125 E CB -0.237 29.331 29.700 -0.220 0.000 0.836 125 E HN 0.271 nan 8.360 nan 0.000 0.520 126 D N 1.002 121.259 120.400 -0.238 0.000 2.708 126 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 126 D C 1.095 177.305 176.300 -0.150 0.000 1.146 126 D CA 0.852 54.748 54.000 -0.175 0.000 0.662 126 D CB -0.899 39.834 40.800 -0.112 0.000 1.059 126 D HN 0.359 nan 8.370 nan 0.000 0.428 127 Q N -0.536 119.150 119.800 -0.189 0.000 2.077 127 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 127 Q C 2.013 177.904 176.000 -0.181 0.000 0.989 127 Q CA 2.150 57.853 55.803 -0.167 0.000 0.853 127 Q CB 0.068 28.683 28.738 -0.206 0.000 0.907 127 Q HN 0.410 nan 8.270 nan 0.000 0.418 128 V N 0.903 120.591 119.914 -0.378 0.000 2.261 128 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 128 V C 2.343 178.508 176.094 0.117 0.000 1.047 128 V CA 1.721 63.797 62.300 -0.373 0.000 1.015 128 V CB -0.730 30.704 31.823 -0.649 0.000 0.642 128 V HN 0.423 nan 8.190 nan 0.000 0.446 129 L N 0.082 121.317 121.223 0.020 0.000 2.017 129 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 129 L C 2.414 179.345 176.870 0.101 0.000 1.073 129 L CA 1.992 56.880 54.840 0.080 0.000 0.745 129 L CB -0.690 41.362 42.059 -0.012 0.000 0.894 129 L HN 0.210 nan 8.230 nan 0.000 0.432 130 K N -1.151 119.272 120.400 0.037 0.000 2.147 130 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 130 K C 2.074 178.701 176.600 0.043 0.000 1.049 130 K CA 1.368 57.663 56.287 0.013 0.000 0.936 130 K CB -0.128 32.361 32.500 -0.017 0.000 0.722 130 K HN 0.324 nan 8.250 nan 0.000 0.446 131 S N 0.615 116.396 115.700 0.135 0.000 2.371 131 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 131 S C 1.652 176.355 174.600 0.172 0.000 1.029 131 S CA 1.000 59.315 58.200 0.192 0.000 0.978 131 S CB -0.230 63.187 63.200 0.360 0.000 0.833 131 S HN 0.185 nan 8.310 nan 0.000 0.466 132 F N 1.997 122.042 119.950 0.158 0.000 2.134 132 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 132 F C 2.583 178.391 175.800 0.014 0.000 1.097 132 F CA 1.002 59.077 58.000 0.124 0.000 1.264 132 F CB -0.599 38.461 39.000 0.100 0.000 1.001 132 F HN 0.178 nan 8.300 nan 0.000 0.479 133 A N -0.346 122.515 122.820 0.067 0.000 1.933 133 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 133 A C 2.207 179.716 177.584 -0.124 0.000 1.175 133 A CA 1.927 53.811 52.037 -0.256 0.000 0.628 133 A CB -0.711 18.071 19.000 -0.364 0.000 0.814 133 A HN 0.388 nan 8.150 nan 0.000 0.444 134 K N -1.840 118.490 120.400 -0.117 0.000 2.031 134 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 134 K C 1.562 177.987 176.600 -0.291 0.000 1.049 134 K CA 1.592 57.727 56.287 -0.255 0.000 0.939 134 K CB -0.261 31.960 32.500 -0.465 0.000 0.717 134 K HN 0.499 nan 8.250 nan 0.000 0.438 135 Y N 0.457 120.766 120.300 0.016 0.000 2.503 135 Y HA 0.172 4.722 4.550 -0.000 0.000 0.278 135 Y C 1.121 177.041 175.900 0.034 0.000 1.111 135 Y CA 0.057 58.160 58.100 0.004 0.000 1.270 135 Y CB 0.237 38.667 38.460 -0.050 0.000 1.063 135 Y HN -0.063 nan 8.280 nan 0.000 0.548 136 S N 2.778 118.602 115.700 0.208 0.000 2.531 136 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 136 S C -1.421 173.291 174.600 0.187 0.000 1.305 136 S CA -1.255 57.071 58.200 0.210 0.000 1.058 136 S CB 0.737 64.101 63.200 0.274 0.000 0.899 136 S HN 0.112 nan 8.310 nan 0.000 0.493 137 P HA 0.125 nan 4.420 nan 0.000 0.255 137 P C 0.042 177.409 177.300 0.112 0.000 1.248 137 P CA 0.158 63.324 63.100 0.109 0.000 0.807 137 P CB -0.143 31.602 31.700 0.074 0.000 1.150 138 V N -4.622 115.382 119.914 0.151 0.000 3.001 138 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 138 V C -3.148 173.074 176.094 0.213 0.000 1.099 138 V CA -3.448 58.937 62.300 0.142 0.000 0.989 138 V CB 1.367 33.265 31.823 0.126 0.000 1.040 138 V HN -0.335 nan 8.190 nan 0.000 0.434 139 P HA 0.210 nan 4.420 nan 0.000 0.265 139 P C -0.656 176.858 177.300 0.357 0.000 1.193 139 P CA 0.274 63.523 63.100 0.248 0.000 0.765 139 P CB 0.613 32.403 31.700 0.150 0.000 0.823 140 V N 5.427 125.686 119.914 0.576 0.000 2.547 140 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 140 V C 0.364 176.608 176.094 0.251 0.000 1.040 140 V CA -0.452 62.007 62.300 0.266 0.000 0.913 140 V CB 1.514 33.388 31.823 0.085 0.000 0.992 140 V HN 0.370 nan 8.190 nan 0.000 0.449 141 I N 3.550 124.200 120.570 0.134 0.000 2.436 141 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 141 I C -0.188 175.979 176.117 0.084 0.000 1.010 141 I CA -0.638 60.779 61.300 0.195 0.000 1.098 141 I CB 1.887 39.998 38.000 0.183 0.000 1.266 141 I HN 0.531 nan 8.210 nan 0.000 0.434 142 N N 7.403 126.192 118.700 0.148 0.000 2.405 142 N HA 0.196 4.936 4.740 -0.000 0.000 0.260 142 N C -0.016 175.559 175.510 0.109 0.000 1.152 142 N CA 0.250 53.338 53.050 0.062 0.000 0.948 142 N CB 0.767 39.271 38.487 0.029 0.000 1.111 142 N HN 0.600 nan 8.380 nan 0.000 0.485 143 M N 2.009 121.609 119.600 0.001 0.000 2.551 143 M HA 0.172 4.652 4.480 -0.000 0.000 0.252 143 M C -0.398 175.868 176.300 -0.056 0.000 1.219 143 M CA 0.020 55.348 55.300 0.046 0.000 0.978 143 M CB -0.413 32.115 32.600 -0.121 0.000 1.533 143 M HN 0.613 nan 8.290 nan 0.000 0.474 144 E N 0.514 120.620 120.200 -0.158 0.000 7.514 144 E HA -0.124 4.226 4.350 -0.000 0.000 0.251 144 E C -0.532 175.985 176.600 -0.138 0.000 0.830 144 E CA 0.340 56.548 56.400 -0.320 0.000 1.581 144 E CB -0.202 29.126 29.700 -0.620 0.000 0.903 144 E HN 0.498 nan 8.360 nan 0.000 0.262 145 T N 1.245 115.692 114.554 -0.179 0.000 2.977 145 T HA 0.364 4.714 4.350 -0.000 0.000 0.152 145 T C 1.591 176.149 174.700 -0.236 0.000 0.867 145 T CA 0.263 62.269 62.100 -0.157 0.000 0.917 145 T CB -0.287 68.522 68.868 -0.099 0.000 2.051 145 T HN 0.647 nan 8.240 nan 0.000 0.350 146 I N 1.190 121.676 120.570 -0.141 0.000 4.018 146 I HA 0.446 4.616 4.170 -0.000 0.000 0.337 146 I C 0.204 176.239 176.117 -0.136 0.000 1.327 146 I CA -0.411 60.836 61.300 -0.088 0.000 1.100 146 I CB 0.110 38.113 38.000 0.006 0.000 1.025 146 I HN 0.585 nan 8.210 nan 0.000 0.396 147 T N -2.530 111.950 114.554 -0.123 0.000 2.864 147 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 147 T C -0.906 173.789 174.700 -0.009 0.000 1.166 147 T CA -0.505 61.535 62.100 -0.101 0.000 1.007 147 T CB 2.189 71.048 68.868 -0.015 0.000 1.219 147 T HN 0.174 nan 8.240 nan 0.000 0.506 148 H N 1.674 120.716 119.070 -0.048 0.000 2.439 148 H HA 0.373 4.929 4.556 -0.000 0.000 0.228 148 H C -2.247 173.111 175.328 0.050 0.000 1.423 148 H CA -2.314 53.744 56.048 0.016 0.000 1.386 148 H CB 1.204 30.977 29.762 0.018 0.000 1.641 148 H HN 0.381 nan 8.280 nan 0.000 0.508 149 P HA -0.153 nan 4.420 nan 0.000 0.218 149 P C 1.316 178.813 177.300 0.328 0.000 1.148 149 P CA 0.871 64.061 63.100 0.149 0.000 0.822 149 P CB 0.304 31.895 31.700 -0.182 0.000 0.784 150 C N -0.793 118.763 119.300 0.427 0.000 2.440 150 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 150 C C 3.001 178.031 174.990 0.067 0.000 1.295 150 C CA 0.996 60.183 59.018 0.280 0.000 1.738 150 C CB -1.801 26.139 27.740 0.333 0.000 1.987 150 C HN 0.226 nan 8.230 nan 0.000 0.492 151 Q N 1.279 121.016 119.800 -0.105 0.000 2.119 151 Q HA -0.127 4.213 4.340 -0.000 0.000 0.201 151 Q C 1.963 177.920 176.000 -0.072 0.000 0.972 151 Q CA 1.628 57.267 55.803 -0.274 0.000 0.847 151 Q CB -0.286 28.040 28.738 -0.686 0.000 0.903 151 Q HN 0.640 nan 8.270 nan 0.000 0.433 152 E N -0.241 119.955 120.200 -0.008 0.000 2.070 152 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 152 E C 1.933 178.565 176.600 0.052 0.000 1.004 152 E CA 1.507 57.926 56.400 0.032 0.000 0.805 152 E CB -0.231 29.497 29.700 0.046 0.000 0.744 152 E HN 0.385 nan 8.360 nan 0.000 0.451 153 L N 0.307 121.562 121.223 0.053 0.000 2.109 153 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 153 L C 2.600 179.479 176.870 0.016 0.000 1.086 153 L CA 0.707 55.563 54.840 0.026 0.000 0.760 153 L CB -0.500 41.562 42.059 0.005 0.000 0.910 153 L HN 0.134 nan 8.230 nan 0.000 0.437 154 A N -0.292 122.538 122.820 0.016 0.000 1.902 154 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 154 A C 2.129 179.741 177.584 0.048 0.000 1.181 154 A CA 1.901 53.951 52.037 0.021 0.000 0.623 154 A CB -0.736 18.264 19.000 0.000 0.000 0.818 154 A HN 0.487 nan 8.150 nan 0.000 0.443 155 H N 0.039 119.065 119.070 -0.073 0.000 2.299 155 H HA 0.078 4.634 4.556 -0.000 0.000 0.302 155 H C 2.204 177.488 175.328 -0.074 0.000 1.078 155 H CA 1.943 57.920 56.048 -0.117 0.000 1.323 155 H CB -0.401 29.211 29.762 -0.250 0.000 1.381 155 H HN 0.357 nan 8.280 nan 0.000 0.498 156 A N 0.642 123.409 122.820 -0.089 0.000 1.883 156 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 156 A C 2.441 179.981 177.584 -0.074 0.000 1.186 156 A CA 1.776 53.741 52.037 -0.121 0.000 0.624 156 A CB -1.064 17.907 19.000 -0.048 0.000 0.822 156 A HN 0.483 nan 8.150 nan 0.000 0.444 157 L N -0.300 120.904 121.223 -0.032 0.000 2.046 157 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 157 L C 2.687 179.556 176.870 -0.003 0.000 1.077 157 L CA 2.206 57.042 54.840 -0.006 0.000 0.747 157 L CB -0.849 41.218 42.059 0.015 0.000 0.896 157 L HN 0.352 nan 8.230 nan 0.000 0.432 158 A N -0.538 122.273 122.820 -0.016 0.000 1.908 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 158 A C 2.262 179.845 177.584 -0.002 0.000 1.181 158 A CA 2.054 54.087 52.037 -0.007 0.000 0.627 158 A CB -0.884 18.110 19.000 -0.010 0.000 0.818 158 A HN 0.514 nan 8.150 nan 0.000 0.445 159 L N -0.992 120.205 121.223 -0.043 0.000 2.056 159 L HA -0.247 4.093 4.340 -0.000 0.000 0.207 159 L C 2.912 179.925 176.870 0.238 0.000 1.078 159 L CA 1.595 56.492 54.840 0.094 0.000 0.749 159 L CB -0.692 41.390 42.059 0.040 0.000 0.901 159 L HN 0.486 nan 8.230 nan 0.000 0.433 160 Q N -0.037 119.838 119.800 0.124 0.000 2.084 160 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 160 Q C 2.087 178.147 176.000 0.100 0.000 0.978 160 Q CA 1.588 57.465 55.803 0.123 0.000 0.844 160 Q CB -0.124 28.644 28.738 0.049 0.000 0.898 160 Q HN 0.560 nan 8.270 nan 0.000 0.426 161 E N -0.176 120.059 120.200 0.058 0.000 2.072 161 E HA -0.226 4.123 4.350 -0.000 0.000 0.191 161 E C 1.887 178.490 176.600 0.005 0.000 0.985 161 E CA 1.138 57.553 56.400 0.026 0.000 0.801 161 E CB -0.142 29.569 29.700 0.018 0.000 0.750 161 E HN 0.410 nan 8.360 nan 0.000 0.452 162 H N -0.030 118.984 119.070 -0.094 0.000 2.321 162 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 162 H C 1.401 176.552 175.328 -0.296 0.000 1.087 162 H CA 1.618 57.521 56.048 -0.241 0.000 1.319 162 H CB -0.194 29.321 29.762 -0.411 0.000 1.379 162 H HN 0.084 nan 8.280 nan 0.000 0.501 163 F N -0.399 119.477 119.950 -0.122 0.000 2.780 163 F HA 0.184 4.711 4.527 -0.000 0.000 0.299 163 F C 1.978 177.712 175.800 -0.110 0.000 1.146 163 F CA 0.555 58.465 58.000 -0.149 0.000 1.428 163 F CB 0.257 39.247 39.000 -0.017 0.000 1.115 163 F HN 0.434 nan 8.300 nan 0.000 0.583 164 G N 1.068 109.892 108.800 0.041 0.000 2.160 164 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.251 164 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.251 164 G C 0.202 175.127 174.900 0.042 0.000 1.008 164 G CA 0.573 45.684 45.100 0.019 0.000 0.724 164 G HN 0.497 nan 8.290 nan 0.000 0.514 165 T N -1.283 113.314 114.554 0.072 0.000 2.942 165 T HA 0.648 4.997 4.350 -0.000 0.000 0.327 165 T C -1.871 172.854 174.700 0.041 0.000 1.360 165 T CA -0.241 61.885 62.100 0.044 0.000 1.055 165 T CB 2.141 71.029 68.868 0.033 0.000 1.261 165 T HN -0.089 nan 8.240 nan 0.000 0.485 166 P HA 0.151 nan 4.420 nan 0.000 0.231 166 P C -0.004 177.292 177.300 -0.006 0.000 1.168 166 P CA 0.349 63.453 63.100 0.008 0.000 0.779 166 P CB 0.184 31.885 31.700 0.000 0.000 0.844 167 D N 0.781 121.173 120.400 -0.013 0.000 2.411 167 D HA 0.147 4.787 4.640 -0.000 0.000 0.225 167 D C 0.781 177.044 176.300 -0.062 0.000 1.156 167 D CA -0.248 53.733 54.000 -0.031 0.000 0.874 167 D CB 0.247 41.031 40.800 -0.026 0.000 1.034 167 D HN 0.025 nan 8.370 nan 0.000 0.502 168 L N 3.213 124.388 121.223 -0.081 0.000 2.700 168 L HA 0.260 4.600 4.340 -0.000 0.000 0.234 168 L C 1.122 177.914 176.870 -0.129 0.000 1.156 168 L CA -0.344 54.408 54.840 -0.146 0.000 0.946 168 L CB 0.052 42.028 42.059 -0.139 0.000 1.216 168 L HN 0.049 nan 8.230 nan 0.000 0.493 169 R N 0.561 121.010 120.500 -0.085 0.000 2.640 169 R HA 0.190 4.529 4.340 -0.000 0.000 0.270 169 R C 1.317 177.576 176.300 -0.069 0.000 1.024 169 R CA 0.988 57.050 56.100 -0.064 0.000 1.085 169 R CB 0.180 30.454 30.300 -0.043 0.000 0.963 169 R HN 0.321 nan 8.270 nan 0.000 0.426 170 G N 1.497 110.268 108.800 -0.050 0.000 2.299 170 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 170 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 170 G C -0.099 174.773 174.900 -0.046 0.000 1.027 170 G CA -0.266 44.810 45.100 -0.040 0.000 0.619 170 G HN 0.435 nan 8.290 nan 0.000 0.513 171 K N 1.302 121.648 120.400 -0.091 0.000 2.436 171 K HA 0.210 4.530 4.320 -0.000 0.000 0.275 171 K C 0.489 177.089 176.600 0.000 0.000 0.999 171 K CA -0.080 56.145 56.287 -0.102 0.000 0.980 171 K CB 1.030 33.380 32.500 -0.251 0.000 0.919 171 K HN 0.513 nan 8.250 nan 0.000 0.484 172 K N 3.301 123.721 120.400 0.034 0.000 2.285 172 K HA 0.058 4.378 4.320 -0.000 0.000 0.286 172 K C -1.189 175.488 176.600 0.129 0.000 1.072 172 K CA -0.280 56.053 56.287 0.078 0.000 0.913 172 K CB 0.252 32.788 32.500 0.060 0.000 1.067 172 K HN 0.440 nan 8.250 nan 0.000 0.479 173 Y N 4.234 124.549 120.300 0.025 0.000 2.331 173 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 173 Y C -1.138 174.794 175.900 0.054 0.000 0.976 173 Y CA -0.764 57.366 58.100 0.050 0.000 1.137 173 Y CB 1.192 39.681 38.460 0.049 0.000 1.172 173 Y HN 0.228 nan 8.280 nan 0.000 0.478 174 V N 8.299 128.050 119.914 -0.271 0.000 2.334 174 V HA 0.212 4.332 4.120 -0.000 0.000 0.281 174 V C -0.776 175.200 176.094 -0.197 0.000 1.016 174 V CA -0.784 61.412 62.300 -0.172 0.000 0.832 174 V CB 1.132 32.791 31.823 -0.274 0.000 0.999 174 V HN 0.605 nan 8.190 nan 0.000 0.439 175 L N 5.678 126.957 121.223 0.093 0.000 2.259 175 L HA 0.579 4.918 4.340 -0.000 0.000 0.288 175 L C 0.196 177.229 176.870 0.272 0.000 1.051 175 L CA 0.736 55.724 54.840 0.246 0.000 0.824 175 L CB 1.186 43.494 42.059 0.416 0.000 1.206 175 L HN 0.677 nan 8.230 nan 0.000 0.429 176 T N 4.663 119.360 114.554 0.238 0.000 2.824 176 T HA 0.302 4.652 4.350 -0.000 0.000 0.280 176 T C -0.789 174.130 174.700 0.365 0.000 0.995 176 T CA -0.420 61.867 62.100 0.313 0.000 1.009 176 T CB 0.252 69.259 68.868 0.231 0.000 0.955 176 T HN 0.594 nan 8.240 nan 0.000 0.452 177 W N 4.072 125.448 121.300 0.127 0.000 2.150 177 W HA 0.506 5.166 4.660 -0.000 0.000 0.341 177 W C 0.140 176.629 176.519 -0.049 0.000 1.276 177 W CA 0.216 57.374 57.345 -0.312 0.000 1.238 177 W CB 0.694 29.640 29.460 -0.856 0.000 1.128 177 W HN 0.637 nan 8.180 nan 0.000 0.581 178 T N 4.208 118.230 114.554 -0.887 0.000 2.864 178 T HA 0.271 4.621 4.350 -0.000 0.000 0.299 178 T C -1.474 172.366 174.700 -1.434 0.000 1.166 178 T CA -0.610 61.101 62.100 -0.647 0.000 1.007 178 T CB 0.450 69.201 68.868 -0.196 0.000 1.219 178 T HN 0.299 nan 8.240 nan 0.000 0.506 179 Y N 2.801 122.589 120.300 -0.854 0.000 2.326 179 Y HA 0.531 5.080 4.550 -0.000 0.000 0.333 179 Y C 0.079 175.769 175.900 -0.349 0.000 1.240 179 Y CA 0.127 57.839 58.100 -0.647 0.000 1.365 179 Y CB 0.498 38.842 38.460 -0.194 0.000 1.289 179 Y HN 0.668 nan 8.280 nan 0.000 0.548 180 H N 6.234 124.484 119.070 -1.366 0.000 3.085 180 H HA 0.216 4.771 4.556 -0.000 0.000 0.356 180 H C -2.440 172.193 175.328 -1.159 0.000 1.178 180 H CA -1.766 53.715 56.048 -0.946 0.000 1.214 180 H CB 2.825 32.266 29.762 -0.535 0.000 1.881 180 H HN 0.434 nan 8.280 nan 0.000 0.538 181 P HA -0.037 nan 4.420 nan 0.000 0.222 181 P C -0.338 176.912 177.300 -0.084 0.000 1.147 181 P CA 0.927 63.848 63.100 -0.299 0.000 0.790 181 P CB 0.975 32.564 31.700 -0.185 0.000 0.780 182 K N 0.354 120.840 120.400 0.143 0.000 2.340 182 K HA 0.456 4.776 4.320 -0.000 0.000 0.244 182 K C -2.675 173.731 176.600 -0.324 0.000 0.973 182 K CA -2.667 53.549 56.287 -0.119 0.000 0.828 182 K CB 1.708 34.113 32.500 -0.158 0.000 1.226 182 K HN -0.119 nan 8.250 nan 0.000 0.437 183 P HA 0.172 nan 4.420 nan 0.000 0.282 183 P C -0.864 176.041 177.300 -0.659 0.000 1.262 183 P CA -0.047 62.683 63.100 -0.617 0.000 0.773 183 P CB 0.689 31.608 31.700 -1.302 0.000 0.879 184 L N 2.255 123.299 121.223 -0.298 0.000 2.298 184 L HA 0.468 4.808 4.340 -0.000 0.000 0.268 184 L C 0.981 178.029 176.870 0.296 0.000 1.010 184 L CA -1.240 53.527 54.840 -0.123 0.000 0.812 184 L CB 0.807 42.770 42.059 -0.160 0.000 1.331 184 L HN 0.317 nan 8.230 nan 0.000 0.450 185 N N 0.298 119.237 118.700 0.399 0.000 2.454 185 N HA -0.027 4.713 4.740 -0.000 0.000 0.254 185 N C 0.735 176.331 175.510 0.143 0.000 1.228 185 N CA 0.303 53.529 53.050 0.294 0.000 0.900 185 N CB 1.169 39.669 38.487 0.022 0.000 1.089 185 N HN 0.692 nan 8.380 nan 0.000 0.449 186 T N 0.405 114.968 114.554 0.015 0.000 3.100 186 T HA 0.151 4.501 4.350 -0.000 0.000 0.253 186 T C 1.731 176.286 174.700 -0.243 0.000 1.118 186 T CA 0.421 62.412 62.100 -0.182 0.000 1.058 186 T CB -0.175 68.435 68.868 -0.430 0.000 0.953 186 T HN 0.465 nan 8.240 nan 0.000 0.515 187 A N 1.912 124.623 122.820 -0.181 0.000 1.894 187 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 187 A C 2.518 180.015 177.584 -0.145 0.000 1.237 187 A CA 2.373 54.289 52.037 -0.201 0.000 0.660 187 A CB -1.438 17.424 19.000 -0.229 0.000 0.835 187 A HN 0.438 nan 8.150 nan 0.000 0.461 188 V N -0.562 119.318 119.914 -0.057 0.000 2.407 188 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 188 V C 3.001 179.073 176.094 -0.037 0.000 1.055 188 V CA 2.014 64.312 62.300 -0.003 0.000 1.049 188 V CB -1.214 30.609 31.823 -0.001 0.000 0.662 188 V HN 0.694 nan 8.190 nan 0.000 0.455 189 A N 0.431 123.176 122.820 -0.125 0.000 1.898 189 A HA -0.181 4.138 4.320 -0.000 0.000 0.216 189 A C 2.076 179.513 177.584 -0.245 0.000 1.181 189 A CA 1.730 53.654 52.037 -0.189 0.000 0.620 189 A CB -0.597 18.065 19.000 -0.563 0.000 0.819 189 A HN 0.585 nan 8.150 nan 0.000 0.442 190 N N 0.459 118.925 118.700 -0.390 0.000 2.104 190 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 190 N C 1.947 177.287 175.510 -0.283 0.000 1.024 190 N CA 1.670 54.398 53.050 -0.536 0.000 0.853 190 N CB -0.583 37.195 38.487 -1.181 0.000 1.008 190 N HN 0.406 nan 8.380 nan 0.000 0.424 191 S N 0.591 116.182 115.700 -0.182 0.000 2.368 191 S HA 0.010 4.479 4.470 -0.000 0.000 0.224 191 S C 2.062 176.660 174.600 -0.003 0.000 1.029 191 S CA 0.987 59.164 58.200 -0.038 0.000 0.988 191 S CB -0.215 62.987 63.200 0.003 0.000 0.838 191 S HN 0.503 nan 8.310 nan 0.000 0.462 192 A N 1.128 123.954 122.820 0.011 0.000 1.877 192 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 192 A C 2.100 179.690 177.584 0.010 0.000 1.186 192 A CA 1.343 53.402 52.037 0.037 0.000 0.620 192 A CB -0.761 18.383 19.000 0.240 0.000 0.822 192 A HN 0.431 nan 8.150 nan 0.000 0.443 193 L N -0.239 121.010 121.223 0.042 0.000 2.042 193 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 193 L C 2.569 179.461 176.870 0.037 0.000 1.076 193 L CA 2.706 57.574 54.840 0.046 0.000 0.749 193 L CB -0.856 41.237 42.059 0.056 0.000 0.893 193 L HN 0.399 nan 8.230 nan 0.000 0.432 194 T N -0.461 114.144 114.554 0.086 0.000 2.674 194 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 194 T C 1.826 176.552 174.700 0.044 0.000 1.039 194 T CA 1.945 64.137 62.100 0.152 0.000 1.150 194 T CB -0.343 68.693 68.868 0.280 0.000 0.864 194 T HN 0.276 nan 8.240 nan 0.000 0.427 195 I N 1.236 121.803 120.570 -0.005 0.000 2.353 195 I HA 0.062 4.232 4.170 -0.000 0.000 0.248 195 I C 2.455 178.493 176.117 -0.133 0.000 1.119 195 I CA 0.672 61.944 61.300 -0.047 0.000 1.417 195 I CB -0.660 37.326 38.000 -0.024 0.000 1.078 195 I HN 0.178 nan 8.210 nan 0.000 0.421 196 A N -0.400 122.265 122.820 -0.258 0.000 1.902 196 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 196 A C 2.400 179.833 177.584 -0.251 0.000 1.181 196 A CA 2.539 54.289 52.037 -0.478 0.000 0.623 196 A CB -1.512 16.851 19.000 -1.061 0.000 0.818 196 A HN 0.545 nan 8.150 nan 0.000 0.443 197 T N -2.775 111.697 114.554 -0.136 0.000 2.904 197 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 197 T C 1.921 176.597 174.700 -0.040 0.000 1.059 197 T CA 1.296 63.363 62.100 -0.055 0.000 1.137 197 T CB -0.230 68.641 68.868 0.006 0.000 0.879 197 T HN 0.315 nan 8.240 nan 0.000 0.467 198 R N 1.031 121.507 120.500 -0.039 0.000 2.152 198 R HA 0.231 4.571 4.340 -0.000 0.000 0.232 198 R C 2.156 178.432 176.300 -0.039 0.000 1.117 198 R CA 1.147 57.230 56.100 -0.029 0.000 0.981 198 R CB -0.762 29.523 30.300 -0.025 0.000 0.870 198 R HN 0.474 nan 8.270 nan 0.000 0.451 199 M N -1.163 118.399 119.600 -0.065 0.000 2.561 199 M HA 0.198 4.677 4.480 -0.000 0.000 0.238 199 M C 0.755 177.018 176.300 -0.061 0.000 1.131 199 M CA 0.792 56.053 55.300 -0.065 0.000 1.046 199 M CB 0.617 33.163 32.600 -0.091 0.000 1.532 199 M HN 0.396 nan 8.290 nan 0.000 0.497 200 G N 1.483 110.252 108.800 -0.053 0.000 2.147 200 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 200 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 200 G C 0.081 174.957 174.900 -0.041 0.000 1.005 200 G CA -0.007 45.069 45.100 -0.039 0.000 0.713 200 G HN 0.399 nan 8.290 nan 0.000 0.515 201 M N 0.153 119.719 119.600 -0.056 0.000 2.197 201 M HA 0.299 4.779 4.480 -0.000 0.000 0.305 201 M C -0.123 176.180 176.300 0.006 0.000 1.162 201 M CA -0.258 55.023 55.300 -0.032 0.000 1.099 201 M CB 0.419 32.999 32.600 -0.034 0.000 1.430 201 M HN -0.046 nan 8.290 nan 0.000 0.481 202 D N 2.052 122.475 120.400 0.038 0.000 2.441 202 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 202 D C -0.831 175.531 176.300 0.104 0.000 1.156 202 D CA 0.021 54.054 54.000 0.055 0.000 0.896 202 D CB 0.528 41.356 40.800 0.045 0.000 1.028 202 D HN 0.146 nan 8.370 nan 0.000 0.509 203 V N 2.307 122.285 119.914 0.106 0.000 2.509 203 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 203 V C 0.795 176.978 176.094 0.148 0.000 1.047 203 V CA -0.182 62.222 62.300 0.174 0.000 0.952 203 V CB 1.732 33.636 31.823 0.135 0.000 0.988 203 V HN 0.365 nan 8.190 nan 0.000 0.469 204 T N 5.663 120.321 114.554 0.173 0.000 2.809 204 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 204 T C -0.678 174.118 174.700 0.160 0.000 0.992 204 T CA -0.285 61.891 62.100 0.126 0.000 0.957 204 T CB 1.209 70.128 68.868 0.085 0.000 0.942 204 T HN 0.472 nan 8.240 nan 0.000 0.439 205 L N 5.536 126.853 121.223 0.157 0.000 2.268 205 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 205 L C -0.717 176.281 176.870 0.213 0.000 1.064 205 L CA -0.332 54.636 54.840 0.214 0.000 0.824 205 L CB 0.075 42.253 42.059 0.199 0.000 1.202 205 L HN 0.601 nan 8.230 nan 0.000 0.433 206 L N 6.681 128.062 121.223 0.264 0.000 2.257 206 L HA 0.527 4.866 4.340 -0.000 0.000 0.290 206 L C -0.777 176.346 176.870 0.422 0.000 1.044 206 L CA -0.433 54.583 54.840 0.292 0.000 0.810 206 L CB 0.465 42.677 42.059 0.254 0.000 1.193 206 L HN 0.961 nan 8.230 nan 0.000 0.425 207 C N 2.839 122.359 119.300 0.367 0.000 3.090 207 C HA 0.566 5.025 4.460 -0.000 0.000 0.305 207 C C -1.440 173.494 174.990 -0.093 0.000 1.292 207 C CA -1.450 57.627 59.018 0.098 0.000 1.482 207 C CB 1.617 29.435 27.740 0.130 0.000 1.897 207 C HN 0.591 nan 8.230 nan 0.000 0.469 208 P HA -0.059 nan 4.420 nan 0.000 0.215 208 P C 0.567 177.406 177.300 -0.769 0.000 1.157 208 P CA 2.948 65.232 63.100 -1.360 0.000 0.874 208 P CB -0.007 29.961 31.700 -2.887 0.000 0.790 209 T N -7.380 106.809 114.554 -0.607 0.000 2.787 209 T HA 0.443 4.793 4.350 -0.000 0.000 0.297 209 T C -2.634 171.918 174.700 -0.246 0.000 1.221 209 T CA -1.890 59.887 62.100 -0.537 0.000 1.006 209 T CB 1.526 70.249 68.868 -0.242 0.000 1.328 209 T HN -0.314 nan 8.240 nan 0.000 0.509 210 P HA 0.024 nan 4.420 nan 0.000 0.221 210 P C 0.729 178.078 177.300 0.082 0.000 1.145 210 P CA 0.803 63.956 63.100 0.087 0.000 0.795 210 P CB -0.036 31.705 31.700 0.068 0.000 0.775 211 D N -2.153 118.263 120.400 0.026 0.000 2.264 211 D HA -0.120 4.519 4.640 -0.000 0.000 0.208 211 D C 1.013 177.226 176.300 -0.144 0.000 0.966 211 D CA 1.116 55.093 54.000 -0.039 0.000 0.864 211 D CB -0.434 40.346 40.800 -0.034 0.000 0.933 211 D HN 0.314 nan 8.370 nan 0.000 0.499 212 Y N 0.168 120.478 120.300 0.016 0.000 2.466 212 Y HA 0.248 4.798 4.550 -0.000 0.000 0.272 212 Y C 0.960 177.099 175.900 0.399 0.000 1.169 212 Y CA -0.391 57.796 58.100 0.145 0.000 1.285 212 Y CB 0.071 38.345 38.460 -0.310 0.000 1.078 212 Y HN -0.154 nan 8.280 nan 0.000 0.523 213 I N 1.422 122.185 120.570 0.322 0.000 2.692 213 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 213 I C 0.325 176.524 176.117 0.136 0.000 1.159 213 I CA 0.056 61.508 61.300 0.253 0.000 1.423 213 I CB 0.502 38.605 38.000 0.171 0.000 1.380 213 I HN 0.004 nan 8.210 nan 0.000 0.580 214 L N 4.190 125.436 121.223 0.038 0.000 2.474 214 L HA 0.065 4.404 4.340 -0.000 0.000 0.259 214 L C 0.885 177.745 176.870 -0.016 0.000 1.232 214 L CA -0.172 54.610 54.840 -0.097 0.000 0.821 214 L CB -0.008 41.952 42.059 -0.165 0.000 1.108 214 L HN 0.613 nan 8.230 nan 0.000 0.495 215 D N 0.593 121.009 120.400 0.028 0.000 2.472 215 D HA -0.081 4.559 4.640 -0.000 0.000 0.237 215 D C 0.883 177.151 176.300 -0.053 0.000 1.141 215 D CA 0.225 54.262 54.000 0.061 0.000 0.875 215 D CB 0.967 41.917 40.800 0.249 0.000 1.192 215 D HN 0.522 nan 8.370 nan 0.000 0.450 216 E N 2.597 122.748 120.200 -0.083 0.000 2.171 216 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 216 E C 1.999 178.452 176.600 -0.244 0.000 0.997 216 E CA 0.878 57.208 56.400 -0.116 0.000 0.810 216 E CB 0.083 29.730 29.700 -0.089 0.000 0.738 216 E HN 0.463 nan 8.360 nan 0.000 0.467 217 R N 0.304 120.534 120.500 -0.449 0.000 2.096 217 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 217 R C 1.838 177.503 176.300 -1.057 0.000 1.139 217 R CA 1.807 57.429 56.100 -0.797 0.000 0.952 217 R CB -0.247 29.358 30.300 -1.158 0.000 0.854 217 R HN 0.306 nan 8.270 nan 0.000 0.436 218 Y N -0.629 119.347 120.300 -0.541 0.000 2.337 218 Y HA -0.057 4.493 4.550 -0.000 0.000 0.293 218 Y C 2.439 178.258 175.900 -0.135 0.000 1.123 218 Y CA 0.219 58.053 58.100 -0.444 0.000 1.201 218 Y CB -0.007 38.249 38.460 -0.340 0.000 1.011 218 Y HN 0.010 nan 8.280 nan 0.000 0.545 219 M N -0.053 119.538 119.600 -0.015 0.000 2.229 219 M HA -0.190 4.289 4.480 -0.000 0.000 0.264 219 M C 1.177 177.506 176.300 0.048 0.000 1.063 219 M CA 1.378 56.698 55.300 0.033 0.000 1.114 219 M CB -0.780 31.829 32.600 0.015 0.000 1.387 219 M HN 0.279 nan 8.290 nan 0.000 0.420 220 D N -0.987 119.417 120.400 0.007 0.000 2.149 220 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 220 D C 1.949 178.377 176.300 0.215 0.000 0.972 220 D CA 0.814 54.858 54.000 0.073 0.000 0.835 220 D CB -0.146 40.675 40.800 0.035 0.000 0.966 220 D HN 0.341 nan 8.370 nan 0.000 0.476 221 W N 1.904 123.203 121.300 -0.001 0.000 2.335 221 W HA -0.036 4.624 4.660 -0.000 0.000 0.311 221 W C 2.615 179.149 176.519 0.026 0.000 1.213 221 W CA 0.769 58.126 57.345 0.020 0.000 1.274 221 W CB -1.252 28.245 29.460 0.063 0.000 1.148 221 W HN -0.052 nan 8.180 nan 0.000 0.498 222 A N 0.259 123.247 122.820 0.281 0.000 1.908 222 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 222 A C 2.215 179.864 177.584 0.108 0.000 1.181 222 A CA 2.916 55.050 52.037 0.162 0.000 0.627 222 A CB -1.236 17.841 19.000 0.130 0.000 0.818 222 A HN 0.155 nan 8.150 nan 0.000 0.445 223 A N -0.684 122.198 122.820 0.103 0.000 1.902 223 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 223 A C 2.133 179.755 177.584 0.063 0.000 1.181 223 A CA 1.706 53.786 52.037 0.072 0.000 0.623 223 A CB -0.614 18.424 19.000 0.063 0.000 0.818 223 A HN 0.670 nan 8.150 nan 0.000 0.443 224 Q N -0.437 119.411 119.800 0.079 0.000 2.084 224 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 224 Q C 1.830 177.850 176.000 0.034 0.000 0.978 224 Q CA 1.401 57.236 55.803 0.053 0.000 0.844 224 Q CB -0.266 28.506 28.738 0.057 0.000 0.898 224 Q HN 0.625 nan 8.270 nan 0.000 0.426 225 N N 0.202 118.928 118.700 0.043 0.000 2.120 225 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 225 N C 1.843 177.362 175.510 0.014 0.000 1.024 225 N CA 0.922 53.984 53.050 0.021 0.000 0.852 225 N CB -0.383 38.121 38.487 0.029 0.000 1.003 225 N HN 0.032 nan 8.380 nan 0.000 0.424 226 V N 1.452 121.380 119.914 0.024 0.000 2.343 226 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 226 V C 2.337 178.439 176.094 0.013 0.000 1.051 226 V CA 1.751 64.062 62.300 0.017 0.000 1.036 226 V CB -0.931 30.908 31.823 0.026 0.000 0.654 226 V HN 0.307 nan 8.190 nan 0.000 0.451 227 A N -0.592 122.238 122.820 0.017 0.000 1.972 227 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 227 A C 2.137 179.725 177.584 0.006 0.000 1.169 227 A CA 1.952 53.997 52.037 0.013 0.000 0.635 227 A CB -0.338 18.671 19.000 0.015 0.000 0.810 227 A HN 0.664 nan 8.150 nan 0.000 0.446 228 E N -1.004 119.198 120.200 0.004 0.000 2.216 228 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 228 E C 1.847 178.445 176.600 -0.004 0.000 0.973 228 E CA 0.845 57.244 56.400 -0.002 0.000 0.851 228 E CB 0.168 29.864 29.700 -0.006 0.000 0.804 228 E HN 0.510 nan 8.360 nan 0.000 0.477 229 S N -0.949 114.748 115.700 -0.005 0.000 2.492 229 S HA 0.146 4.616 4.470 -0.000 0.000 0.218 229 S C 1.301 175.896 174.600 -0.009 0.000 1.016 229 S CA 0.559 58.753 58.200 -0.009 0.000 0.916 229 S CB 1.005 64.196 63.200 -0.014 0.000 0.791 229 S HN 0.449 nan 8.310 nan 0.000 0.513 230 G N 1.114 109.912 108.800 -0.004 0.000 2.131 230 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.223 230 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.223 230 G C 0.389 175.288 174.900 -0.002 0.000 0.990 230 G CA -0.017 45.082 45.100 -0.002 0.000 0.671 230 G HN 0.737 nan 8.290 nan 0.000 0.521 231 G N -0.276 108.523 108.800 -0.001 0.000 2.975 231 G HA2 0.868 4.828 3.960 -0.000 0.000 0.159 231 G HA3 0.868 4.828 3.960 -0.000 0.000 0.159 231 G C 0.362 175.270 174.900 0.013 0.000 1.525 231 G CA 0.866 45.968 45.100 0.002 0.000 1.075 231 G HN 1.926 nan 8.290 nan 0.000 0.574 232 S N -2.013 113.700 115.700 0.022 0.000 2.567 232 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 232 S C -1.749 172.876 174.600 0.042 0.000 1.152 232 S CA -0.685 57.534 58.200 0.031 0.000 0.835 232 S CB 1.797 65.016 63.200 0.032 0.000 1.115 232 S HN 1.103 nan 8.310 nan 0.000 0.459 233 L N 1.369 122.619 121.223 0.046 0.000 2.410 233 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 233 L C -0.860 176.042 176.870 0.055 0.000 0.983 233 L CA -0.002 54.873 54.840 0.057 0.000 0.822 233 L CB 1.815 43.909 42.059 0.058 0.000 1.285 233 L HN 1.026 nan 8.230 nan 0.000 0.409 234 Q N 3.370 123.207 119.800 0.062 0.000 2.340 234 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 234 Q C -2.104 173.924 176.000 0.047 0.000 1.048 234 Q CA -0.752 55.081 55.803 0.049 0.000 0.832 234 Q CB 2.627 31.392 28.738 0.045 0.000 1.373 234 Q HN 0.550 nan 8.270 nan 0.000 0.409 235 V N 2.096 122.019 119.914 0.017 0.000 2.483 235 V HA 0.677 4.797 4.120 -0.000 0.000 0.295 235 V C -0.433 175.590 176.094 -0.118 0.000 1.035 235 V CA -0.319 61.967 62.300 -0.024 0.000 0.896 235 V CB 1.612 33.419 31.823 -0.028 0.000 0.986 235 V HN 0.734 nan 8.190 nan 0.000 0.447 236 S N 2.051 117.657 115.700 -0.156 0.000 2.546 236 S HA 0.567 5.037 4.470 -0.000 0.000 0.274 236 S C -0.361 174.115 174.600 -0.208 0.000 1.121 236 S CA -0.606 57.491 58.200 -0.171 0.000 0.887 236 S CB 1.323 64.525 63.200 0.003 0.000 1.094 236 S HN 0.806 nan 8.310 nan 0.000 0.474 237 H N 1.727 120.889 119.070 0.153 0.000 2.784 237 H HA 0.308 4.864 4.556 -0.000 0.000 0.273 237 H C -0.840 174.615 175.328 0.212 0.000 1.112 237 H CA -0.164 55.996 56.048 0.187 0.000 1.162 237 H CB 0.282 30.126 29.762 0.137 0.000 1.586 237 H HN 0.594 nan 8.280 nan 0.000 0.548 238 D N 0.668 121.202 120.400 0.223 0.000 2.441 238 D HA 0.215 4.855 4.640 -0.000 0.000 0.231 238 D C 1.211 177.584 176.300 0.123 0.000 1.073 238 D CA -0.371 53.729 54.000 0.165 0.000 0.850 238 D CB 0.747 41.622 40.800 0.126 0.000 1.062 238 D HN -0.052 nan 8.370 nan 0.000 0.524 239 I N 2.375 122.981 120.570 0.060 0.000 2.091 239 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 239 I C 1.333 177.534 176.117 0.141 0.000 1.061 239 I CA 1.212 62.533 61.300 0.035 0.000 1.317 239 I CB -0.115 37.779 38.000 -0.177 0.000 1.031 239 I HN 0.463 nan 8.210 nan 0.000 0.401 240 D N 0.610 121.045 120.400 0.058 0.000 2.123 240 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 240 D C 2.366 178.730 176.300 0.106 0.000 0.992 240 D CA 1.887 55.924 54.000 0.061 0.000 0.833 240 D CB -0.220 40.592 40.800 0.020 0.000 0.954 240 D HN 0.390 nan 8.370 nan 0.000 0.455 241 S N 0.040 115.797 115.700 0.095 0.000 2.402 241 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 241 S C 2.094 176.754 174.600 0.101 0.000 1.021 241 S CA 0.928 59.180 58.200 0.087 0.000 0.974 241 S CB -0.327 62.917 63.200 0.073 0.000 0.800 241 S HN 0.254 nan 8.310 nan 0.000 0.484 242 A N 0.898 123.791 122.820 0.123 0.000 1.855 242 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 242 A C 2.028 179.659 177.584 0.077 0.000 1.191 242 A CA 1.259 53.350 52.037 0.092 0.000 0.613 242 A CB -1.221 17.831 19.000 0.088 0.000 0.829 242 A HN 0.555 nan 8.150 nan 0.000 0.442 243 Y N 0.303 120.621 120.300 0.030 0.000 2.293 243 Y HA 0.146 4.696 4.550 -0.000 0.000 0.291 243 Y C 1.828 177.749 175.900 0.035 0.000 1.137 243 Y CA 0.142 58.261 58.100 0.030 0.000 1.202 243 Y CB -0.552 37.914 38.460 0.010 0.000 0.990 243 Y HN 0.292 nan 8.280 nan 0.000 0.537 244 A N 0.580 123.509 122.820 0.182 0.000 2.563 244 A HA 0.302 4.622 4.320 -0.000 0.000 0.256 244 A C 1.681 179.321 177.584 0.093 0.000 1.056 244 A CA 0.928 53.035 52.037 0.117 0.000 0.775 244 A CB -1.220 17.832 19.000 0.087 0.000 0.973 244 A HN 0.954 nan 8.150 nan 0.000 0.516 245 G N 1.298 110.153 108.800 0.091 0.000 2.168 245 G HA2 0.091 4.051 3.960 -0.000 0.000 0.263 245 G HA3 0.091 4.051 3.960 -0.000 0.000 0.263 245 G C 0.658 175.607 174.900 0.082 0.000 0.977 245 G CA 0.628 45.776 45.100 0.079 0.000 0.659 245 G HN 2.293 nan 8.290 nan 0.000 0.533 246 A N -0.181 122.690 122.820 0.084 0.000 2.498 246 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 246 A C 1.165 178.811 177.584 0.104 0.000 1.068 246 A CA 0.961 53.037 52.037 0.066 0.000 0.766 246 A CB 0.310 19.314 19.000 0.008 0.000 1.003 246 A HN 0.254 nan 8.150 nan 0.000 0.497 247 D N 0.160 120.631 120.400 0.119 0.000 2.380 247 D HA 0.175 4.815 4.640 -0.000 0.000 0.212 247 D C -0.188 176.277 176.300 0.276 0.000 1.021 247 D CA 1.023 55.155 54.000 0.219 0.000 0.884 247 D CB 0.608 41.509 40.800 0.169 0.000 1.001 247 D HN 0.246 nan 8.370 nan 0.000 0.506 248 V N 1.131 121.130 119.914 0.140 0.000 2.808 248 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 248 V C -0.534 175.480 176.094 -0.133 0.000 1.099 248 V CA -0.814 61.520 62.300 0.058 0.000 0.920 248 V CB 3.084 34.963 31.823 0.093 0.000 1.014 248 V HN -0.280 nan 8.190 nan 0.000 0.425 249 V N 4.314 124.198 119.914 -0.051 0.000 2.447 249 V HA 0.429 4.549 4.120 -0.000 0.000 0.292 249 V C -1.335 174.809 176.094 0.083 0.000 1.021 249 V CA -0.609 61.665 62.300 -0.043 0.000 0.850 249 V CB 1.649 33.537 31.823 0.108 0.000 1.005 249 V HN 0.830 nan 8.190 nan 0.000 0.426 250 Y N 3.879 124.057 120.300 -0.202 0.000 2.328 250 Y HA 0.753 5.303 4.550 -0.000 0.000 0.333 250 Y C 0.285 176.191 175.900 0.009 0.000 0.958 250 Y CA -0.618 57.395 58.100 -0.145 0.000 1.167 250 Y CB 1.440 39.816 38.460 -0.140 0.000 1.151 250 Y HN 0.733 nan 8.280 nan 0.000 0.470 251 A N 5.334 128.085 122.820 -0.115 0.000 2.312 251 A HA 0.816 5.136 4.320 -0.000 0.000 0.328 251 A C -1.257 176.240 177.584 -0.145 0.000 1.158 251 A CA -0.638 51.430 52.037 0.051 0.000 0.821 251 A CB 1.421 20.627 19.000 0.342 0.000 1.170 251 A HN 0.625 nan 8.150 nan 0.000 0.490 252 K N 0.303 120.699 120.400 -0.006 0.000 2.569 252 K HA 0.466 4.786 4.320 -0.000 0.000 0.259 252 K C -1.071 175.511 176.600 -0.030 0.000 0.932 252 K CA -0.024 56.255 56.287 -0.013 0.000 0.833 252 K CB 1.783 34.287 32.500 0.006 0.000 1.340 252 K HN 0.742 nan 8.250 nan 0.000 0.429 253 S N 3.092 118.703 115.700 -0.149 0.000 2.565 253 S HA 0.901 5.371 4.470 -0.000 0.000 0.290 253 S C -1.563 173.041 174.600 0.007 0.000 1.150 253 S CA -0.392 57.492 58.200 -0.526 0.000 1.058 253 S CB 0.251 63.120 63.200 -0.552 0.000 1.032 253 S HN 0.558 nan 8.310 nan 0.000 0.510 254 W N 1.382 122.741 121.300 0.099 0.000 3.248 254 W HA 0.680 5.340 4.660 -0.000 0.000 0.311 254 W C -0.429 176.346 176.519 0.426 0.000 1.258 254 W CA -1.143 56.338 57.345 0.228 0.000 1.191 254 W CB 0.104 29.700 29.460 0.227 0.000 1.389 254 W HN 0.821 nan 8.180 nan 0.000 0.561 255 G N 1.313 110.406 108.800 0.489 0.000 2.403 255 G HA2 0.519 4.479 3.960 -0.000 0.000 0.259 255 G HA3 0.519 4.479 3.960 -0.000 0.000 0.259 255 G C -0.227 175.061 174.900 0.646 0.000 1.244 255 G CA -0.357 45.006 45.100 0.438 0.000 0.849 255 G HN 1.133 nan 8.290 nan 0.000 0.532 256 A N 2.620 125.627 122.820 0.312 0.000 2.545 256 A HA 0.219 4.539 4.320 -0.000 0.000 0.253 256 A C 1.605 179.373 177.584 0.306 0.000 1.074 256 A CA -0.316 51.683 52.037 -0.063 0.000 0.760 256 A CB 0.035 18.674 19.000 -0.602 0.000 1.005 256 A HN 0.766 nan 8.150 nan 0.000 0.506 257 L N 4.014 125.335 121.223 0.164 0.000 2.043 257 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 257 L C -0.174 176.710 176.870 0.023 0.000 1.075 257 L CA 1.576 56.415 54.840 -0.002 0.000 0.752 257 L CB -1.337 40.482 42.059 -0.401 0.000 0.891 257 L HN 0.590 nan 8.230 nan 0.000 0.432 258 P HA -0.176 nan 4.420 nan 0.000 0.228 258 P C 0.908 177.956 177.300 -0.421 0.000 1.151 258 P CA 1.372 64.340 63.100 -0.221 0.000 0.770 258 P CB -0.053 31.472 31.700 -0.291 0.000 0.786 259 F N -1.912 117.897 119.950 -0.234 0.000 2.639 259 F HA 0.278 4.805 4.527 -0.000 0.000 0.300 259 F C 0.928 176.092 175.800 -1.061 0.000 1.109 259 F CA -0.784 56.903 58.000 -0.521 0.000 1.335 259 F CB -0.547 38.163 39.000 -0.485 0.000 1.014 259 F HN -0.294 nan 8.300 nan 0.000 0.537 260 F N 1.034 120.566 119.950 -0.697 0.000 2.578 260 F HA 0.359 4.886 4.527 -0.000 0.000 0.376 260 F C 1.514 177.068 175.800 -0.410 0.000 1.085 260 F CA 0.545 58.230 58.000 -0.524 0.000 1.260 260 F CB 0.266 39.279 39.000 0.022 0.000 1.095 260 F HN 0.258 nan 8.300 nan 0.000 0.573 261 G N 2.815 111.444 108.800 -0.286 0.000 2.168 261 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 261 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 261 G C 0.177 174.979 174.900 -0.164 0.000 0.977 261 G CA 0.450 45.503 45.100 -0.079 0.000 0.659 261 G HN 0.845 nan 8.290 nan 0.000 0.533 262 N N -1.092 117.364 118.700 -0.407 0.000 2.635 262 N HA 0.294 5.034 4.740 -0.000 0.000 0.252 262 N C 0.551 175.982 175.510 -0.132 0.000 1.589 262 N CA -0.470 52.475 53.050 -0.175 0.000 0.828 262 N CB -0.230 38.188 38.487 -0.115 0.000 1.403 262 N HN 0.281 nan 8.380 nan 0.000 0.518 263 W N 0.381 121.754 121.300 0.122 0.000 2.678 263 W HA 0.142 4.802 4.660 -0.000 0.000 0.256 263 W C 1.764 178.304 176.519 0.035 0.000 1.280 263 W CA -0.170 57.214 57.345 0.065 0.000 1.345 263 W CB 0.421 29.874 29.460 -0.012 0.000 1.118 263 W HN 0.236 nan 8.180 nan 0.000 0.629 264 E N 0.996 121.332 120.200 0.226 0.000 2.049 264 E HA -0.216 4.134 4.350 -0.000 0.000 0.198 264 E C -0.237 176.432 176.600 0.114 0.000 1.007 264 E CA 1.630 58.119 56.400 0.148 0.000 0.809 264 E CB -2.185 27.583 29.700 0.113 0.000 0.749 264 E HN 0.249 nan 8.360 nan 0.000 0.450 265 P HA -0.087 nan 4.420 nan 0.000 0.233 265 P C 1.250 178.493 177.300 -0.095 0.000 1.167 265 P CA 0.939 64.092 63.100 0.088 0.000 0.770 265 P CB 0.125 31.955 31.700 0.217 0.000 0.837 266 E N 1.021 121.104 120.200 -0.195 0.000 2.285 266 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 266 E C 1.654 178.207 176.600 -0.078 0.000 0.997 266 E CA 0.603 56.740 56.400 -0.437 0.000 0.845 266 E CB 0.067 29.603 29.700 -0.273 0.000 0.782 266 E HN 0.230 nan 8.360 nan 0.000 0.491 267 K N 0.685 121.105 120.400 0.034 0.000 1.985 267 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 267 K C -0.654 175.995 176.600 0.082 0.000 1.047 267 K CA 1.706 58.041 56.287 0.081 0.000 0.932 267 K CB -0.928 31.620 32.500 0.081 0.000 0.716 267 K HN 0.206 nan 8.250 nan 0.000 0.439 268 P HA -0.141 nan 4.420 nan 0.000 0.222 268 P C 1.297 178.625 177.300 0.048 0.000 1.147 268 P CA 1.330 64.456 63.100 0.043 0.000 0.790 268 P CB -0.057 31.660 31.700 0.028 0.000 0.780 269 I N 0.870 121.465 120.570 0.042 0.000 2.193 269 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 269 I C 2.975 179.212 176.117 0.201 0.000 1.084 269 I CA 1.327 62.681 61.300 0.089 0.000 1.365 269 I CB -0.551 37.450 38.000 0.002 0.000 1.064 269 I HN -0.050 nan 8.210 nan 0.000 0.410 270 R N 0.754 121.385 120.500 0.218 0.000 2.115 270 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 270 R C 1.282 177.844 176.300 0.435 0.000 1.111 270 R CA 1.603 57.916 56.100 0.354 0.000 0.976 270 R CB -0.678 29.880 30.300 0.429 0.000 0.870 270 R HN 0.243 nan 8.270 nan 0.000 0.445 271 D N 1.171 121.739 120.400 0.280 0.000 2.350 271 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 271 D C 1.448 177.716 176.300 -0.053 0.000 0.968 271 D CA 0.962 55.022 54.000 0.101 0.000 0.894 271 D CB -0.003 40.843 40.800 0.077 0.000 0.909 271 D HN 0.511 nan 8.370 nan 0.000 0.520 272 Q N -0.916 118.849 119.800 -0.057 0.000 2.425 272 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 272 Q C 0.275 176.040 176.000 -0.392 0.000 0.933 272 Q CA 0.372 56.014 55.803 -0.268 0.000 0.939 272 Q CB 0.343 28.831 28.738 -0.416 0.000 1.044 272 Q HN 0.418 nan 8.270 nan 0.000 0.513 273 Y N -0.384 119.926 120.300 0.018 0.000 2.734 273 Y HA 0.189 4.739 4.550 -0.000 0.000 0.278 273 Y C 1.179 177.073 175.900 -0.009 0.000 1.108 273 Y CA -0.319 57.749 58.100 -0.052 0.000 1.211 273 Y CB 0.478 38.713 38.460 -0.374 0.000 1.182 273 Y HN 0.032 nan 8.280 nan 0.000 0.547 274 Q N 0.035 119.808 119.800 -0.046 0.000 2.291 274 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 274 Q C 1.720 177.737 176.000 0.029 0.000 0.976 274 Q CA 1.301 56.955 55.803 -0.249 0.000 0.875 274 Q CB -0.133 28.313 28.738 -0.487 0.000 0.927 274 Q HN 0.733 nan 8.270 nan 0.000 0.450 275 H N -1.828 117.315 119.070 0.122 0.000 2.563 275 H HA -0.041 4.515 4.556 -0.000 0.000 0.272 275 H C 0.778 176.210 175.328 0.173 0.000 1.005 275 H CA 0.384 56.494 56.048 0.104 0.000 1.171 275 H CB -0.316 29.478 29.762 0.053 0.000 1.351 275 H HN 0.209 nan 8.280 nan 0.000 0.602 276 F N 1.541 121.397 119.950 -0.157 0.000 2.802 276 F HA 0.170 4.697 4.527 -0.000 0.000 0.300 276 F C 1.336 177.146 175.800 0.017 0.000 1.168 276 F CA -0.558 57.435 58.000 -0.011 0.000 1.433 276 F CB -0.166 38.928 39.000 0.157 0.000 1.115 276 F HN 0.118 nan 8.300 nan 0.000 0.582 277 I N 1.114 121.751 120.570 0.111 0.000 2.826 277 I HA -0.079 4.091 4.170 -0.000 0.000 0.295 277 I C -0.106 175.993 176.117 -0.030 0.000 1.213 277 I CA -0.021 61.297 61.300 0.029 0.000 1.436 277 I CB 0.502 38.500 38.000 -0.002 0.000 1.348 277 I HN -0.348 nan 8.210 nan 0.000 0.570 278 V N 8.216 128.098 119.914 -0.054 0.000 2.415 278 V HA 0.105 4.224 4.120 -0.000 0.000 0.267 278 V C -0.067 175.895 176.094 -0.219 0.000 1.042 278 V CA -0.174 62.049 62.300 -0.128 0.000 1.000 278 V CB 0.232 31.920 31.823 -0.225 0.000 1.015 278 V HN 0.841 nan 8.190 nan 0.000 0.478 279 D N 2.381 122.659 120.400 -0.204 0.000 2.553 279 D HA 0.323 4.962 4.640 -0.000 0.000 0.249 279 D C 0.717 176.913 176.300 -0.173 0.000 1.062 279 D CA -0.930 52.962 54.000 -0.180 0.000 1.085 279 D CB 0.977 41.694 40.800 -0.139 0.000 1.350 279 D HN 0.293 nan 8.370 nan 0.000 0.575 280 E N -0.678 119.444 120.200 -0.131 0.000 2.118 280 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 280 E C 1.873 178.411 176.600 -0.104 0.000 0.992 280 E CA 0.826 57.166 56.400 -0.101 0.000 0.804 280 E CB 0.026 29.681 29.700 -0.074 0.000 0.741 280 E HN 0.394 nan 8.360 nan 0.000 0.458 281 R N 1.612 122.040 120.500 -0.120 0.000 2.080 281 R HA -0.196 4.144 4.340 -0.000 0.000 0.236 281 R C 2.015 178.211 176.300 -0.173 0.000 1.137 281 R CA 1.808 57.834 56.100 -0.124 0.000 0.943 281 R CB 0.017 30.242 30.300 -0.124 0.000 0.846 281 R HN 0.026 nan 8.270 nan 0.000 0.431 282 K N -0.328 119.896 120.400 -0.292 0.000 2.026 282 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 282 K C 2.159 178.592 176.600 -0.277 0.000 1.048 282 K CA 1.584 57.546 56.287 -0.542 0.000 0.929 282 K CB -0.104 31.755 32.500 -1.069 0.000 0.713 282 K HN 0.189 nan 8.250 nan 0.000 0.439 283 M N 0.333 119.866 119.600 -0.113 0.000 2.296 283 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 283 M C 2.243 178.572 176.300 0.049 0.000 1.064 283 M CA 1.062 56.399 55.300 0.062 0.000 1.109 283 M CB -0.974 31.643 32.600 0.028 0.000 1.396 283 M HN 0.146 nan 8.290 nan 0.000 0.430 284 A N -0.054 122.762 122.820 -0.008 0.000 2.067 284 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 284 A C 2.204 179.802 177.584 0.024 0.000 1.158 284 A CA 0.913 52.953 52.037 0.004 0.000 0.661 284 A CB -0.727 18.260 19.000 -0.021 0.000 0.801 284 A HN 0.493 nan 8.150 nan 0.000 0.452 285 L N 0.141 121.383 121.223 0.031 0.000 2.418 285 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 285 L C 1.727 178.661 176.870 0.107 0.000 1.125 285 L CA 0.685 55.561 54.840 0.060 0.000 0.835 285 L CB -0.703 41.390 42.059 0.056 0.000 0.953 285 L HN 0.542 nan 8.230 nan 0.000 0.454 286 T N -3.148 111.489 114.554 0.138 0.000 2.754 286 T HA 0.016 4.366 4.350 -0.000 0.000 0.286 286 T C 0.499 175.264 174.700 0.109 0.000 0.997 286 T CA -0.588 61.597 62.100 0.142 0.000 0.982 286 T CB 0.832 69.803 68.868 0.171 0.000 1.027 286 T HN -0.016 nan 8.240 nan 0.000 0.529 287 N N 1.080 119.848 118.700 0.112 0.000 3.303 287 N HA 0.053 4.793 4.740 -0.000 0.000 0.304 287 N C 0.235 175.820 175.510 0.124 0.000 1.302 287 N CA -0.037 53.077 53.050 0.106 0.000 1.213 287 N CB -1.580 36.970 38.487 0.106 0.000 1.481 287 N HN 0.778 nan 8.380 nan 0.000 0.546 288 N N -0.534 118.231 118.700 0.109 0.000 2.721 288 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 288 N C -0.044 175.548 175.510 0.136 0.000 1.072 288 N CA 0.959 54.073 53.050 0.108 0.000 0.710 288 N CB -1.217 37.331 38.487 0.101 0.000 0.993 288 N HN 0.537 nan 8.380 nan 0.000 0.547 289 G N -0.690 108.196 108.800 0.143 0.000 2.606 289 G HA2 0.449 4.409 3.960 -0.000 0.000 0.252 289 G HA3 0.449 4.409 3.960 -0.000 0.000 0.252 289 G C 0.471 175.430 174.900 0.098 0.000 1.206 289 G CA -0.147 45.048 45.100 0.158 0.000 0.861 289 G HN 0.759 nan 8.290 nan 0.000 0.561 290 V N -1.231 118.700 119.914 0.028 0.000 2.863 290 V HA 0.790 4.910 4.120 -0.000 0.000 0.307 290 V C -0.383 175.772 176.094 0.102 0.000 1.061 290 V CA -1.130 61.121 62.300 -0.080 0.000 1.024 290 V CB 1.388 32.948 31.823 -0.439 0.000 1.049 290 V HN 0.586 nan 8.190 nan 0.000 0.471 291 F N 1.457 121.397 119.950 -0.018 0.000 2.551 291 F HA 0.834 5.360 4.527 -0.000 0.000 0.316 291 F C -0.156 175.710 175.800 0.109 0.000 1.089 291 F CA -0.115 57.922 58.000 0.062 0.000 0.915 291 F CB 2.012 41.050 39.000 0.064 0.000 1.186 291 F HN 0.868 nan 8.300 nan 0.000 0.456 292 S N 3.280 118.422 115.700 -0.930 0.000 2.625 292 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 292 S C -2.252 171.930 174.600 -0.698 0.000 1.161 292 S CA -0.462 57.389 58.200 -0.581 0.000 0.820 292 S CB 1.306 64.543 63.200 0.062 0.000 1.137 292 S HN 0.971 nan 8.310 nan 0.000 0.470 293 H N 0.336 119.153 119.070 -0.421 0.000 3.046 293 H HA 0.269 4.825 4.556 -0.000 0.000 0.363 293 H C 1.048 176.284 175.328 -0.153 0.000 1.203 293 H CA 0.068 55.849 56.048 -0.446 0.000 1.169 293 H CB 1.436 31.030 29.762 -0.280 0.000 1.851 293 H HN 0.904 nan 8.280 nan 0.000 0.546 294 C N 3.100 122.098 119.300 -0.504 0.000 2.432 294 C HA 0.293 4.753 4.460 -0.000 0.000 0.282 294 C C 0.996 176.020 174.990 0.058 0.000 1.388 294 C CA -0.006 58.928 59.018 -0.140 0.000 1.777 294 C CB -1.539 26.082 27.740 -0.198 0.000 1.882 294 C HN 0.662 nan 8.230 nan 0.000 0.520 295 L N -1.270 120.144 121.223 0.317 0.000 0.585 295 L HA -0.067 4.273 4.340 -0.000 0.000 0.356 295 L C -2.304 174.695 176.870 0.215 0.000 1.004 295 L CA -0.035 54.989 54.840 0.307 0.000 1.223 295 L CB -1.200 40.956 42.059 0.161 0.000 0.012 295 L HN 0.148 nan 8.230 nan 0.000 0.091 296 P HA 0.331 nan 4.420 nan 0.000 0.275 296 P C -1.023 176.326 177.300 0.080 0.000 1.227 296 P CA -0.305 62.864 63.100 0.114 0.000 0.781 296 P CB 1.520 33.265 31.700 0.075 0.000 0.906 297 L N 3.366 124.561 121.223 -0.048 0.000 2.356 297 L HA 0.460 4.800 4.340 -0.000 0.000 0.277 297 L C 0.113 176.901 176.870 -0.136 0.000 0.996 297 L CA -0.923 53.777 54.840 -0.234 0.000 0.822 297 L CB 1.476 43.290 42.059 -0.408 0.000 1.256 297 L HN 0.255 nan 8.230 nan 0.000 0.413 298 R N 4.892 125.308 120.500 -0.140 0.000 2.242 298 R HA 0.284 4.624 4.340 -0.000 0.000 0.334 298 R C -0.379 175.856 176.300 -0.108 0.000 1.071 298 R CA -0.412 55.617 56.100 -0.118 0.000 0.922 298 R CB 0.440 30.642 30.300 -0.162 0.000 1.023 298 R HN 0.583 nan 8.270 nan 0.000 0.458 299 R N 2.541 122.992 120.500 -0.080 0.000 2.570 299 R HA -0.039 4.301 4.340 -0.000 0.000 0.277 299 R C 0.337 176.599 176.300 -0.064 0.000 1.039 299 R CA 0.038 56.098 56.100 -0.067 0.000 1.065 299 R CB 0.273 30.544 30.300 -0.049 0.000 0.964 299 R HN 0.697 nan 8.270 nan 0.000 0.428 300 N N -0.630 118.031 118.700 -0.064 0.000 2.782 300 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 300 N C -0.921 174.562 175.510 -0.045 0.000 1.101 300 N CA 0.971 53.987 53.050 -0.056 0.000 0.764 300 N CB -0.980 37.478 38.487 -0.049 0.000 1.122 300 N HN 0.211 nan 8.380 nan 0.000 0.561 304 T N -0.521 113.942 114.554 -0.151 0.000 2.813 304 T HA 0.358 4.707 4.350 -0.000 0.000 0.297 304 T C 0.496 175.138 174.700 -0.096 0.000 1.036 304 T CA 0.486 62.521 62.100 -0.108 0.000 1.044 304 T CB 0.542 69.348 68.868 -0.103 0.000 0.993 304 T HN 0.460 nan 8.240 nan 0.000 0.535 305 D N 1.241 121.602 120.400 -0.066 0.000 2.133 305 D HA -0.121 4.518 4.640 -0.000 0.000 0.195 305 D C 2.358 178.630 176.300 -0.046 0.000 0.997 305 D CA 1.770 55.742 54.000 -0.046 0.000 0.840 305 D CB -0.763 40.015 40.800 -0.036 0.000 0.947 305 D HN 0.773 nan 8.370 nan 0.000 0.452 306 A N 0.544 123.330 122.820 -0.056 0.000 1.908 306 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 306 A C 2.569 180.116 177.584 -0.062 0.000 1.181 306 A CA 1.371 53.377 52.037 -0.051 0.000 0.627 306 A CB -0.693 18.274 19.000 -0.056 0.000 0.818 306 A HN 0.169 nan 8.150 nan 0.000 0.445 307 V N -0.498 119.349 119.914 -0.111 0.000 2.323 307 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 307 V C 2.630 178.674 176.094 -0.083 0.000 1.041 307 V CA 1.812 64.012 62.300 -0.166 0.000 1.025 307 V CB -0.560 31.040 31.823 -0.371 0.000 0.656 307 V HN 0.495 nan 8.190 nan 0.000 0.451 308 M N -0.185 119.384 119.600 -0.051 0.000 2.159 308 M HA -0.135 4.344 4.480 -0.000 0.000 0.263 308 M C 1.451 177.794 176.300 0.071 0.000 1.063 308 M CA 1.635 56.977 55.300 0.071 0.000 1.110 308 M CB -0.982 31.645 32.600 0.045 0.000 1.374 308 M HN 0.358 nan 8.290 nan 0.000 0.411 309 D N -0.385 120.031 120.400 0.028 0.000 2.340 309 D HA 0.053 4.692 4.640 -0.000 0.000 0.217 309 D C 0.600 176.916 176.300 0.027 0.000 1.081 309 D CA 0.082 54.098 54.000 0.028 0.000 0.842 309 D CB 0.217 41.023 40.800 0.011 0.000 0.934 309 D HN 0.162 nan 8.370 nan 0.000 0.511 310 S N 1.953 117.672 115.700 0.031 0.000 2.572 310 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 310 S C -1.244 173.381 174.600 0.042 0.000 1.341 310 S CA -1.044 57.173 58.200 0.029 0.000 1.043 310 S CB 1.391 64.606 63.200 0.025 0.000 0.887 310 S HN -0.081 nan 8.310 nan 0.000 0.516 311 P HA -0.014 nan 4.420 nan 0.000 0.228 311 P C 0.127 177.450 177.300 0.038 0.000 1.151 311 P CA 0.815 63.936 63.100 0.036 0.000 0.770 311 P CB -0.141 31.579 31.700 0.032 0.000 0.786 312 N N -1.112 117.613 118.700 0.040 0.000 2.398 312 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 312 N C 0.203 175.733 175.510 0.033 0.000 1.122 312 N CA 0.081 53.143 53.050 0.020 0.000 0.866 312 N CB -0.594 37.917 38.487 0.040 0.000 0.970 312 N HN 0.160 nan 8.380 nan 0.000 0.462 313 C N 1.601 120.953 119.300 0.088 0.000 2.303 313 C HA 0.394 4.854 4.460 -0.000 0.000 0.341 313 C C 1.471 176.495 174.990 0.056 0.000 1.244 313 C CA -0.891 58.219 59.018 0.153 0.000 1.765 313 C CB -1.429 26.451 27.740 0.234 0.000 2.379 313 C HN 0.521 nan 8.230 nan 0.000 0.530 314 I N 4.044 124.617 120.570 0.004 0.000 3.914 314 I HA 0.346 4.516 4.170 -0.000 0.000 0.333 314 I C 1.586 177.715 176.117 0.020 0.000 1.449 314 I CA 0.206 61.500 61.300 -0.011 0.000 1.135 314 I CB -0.284 37.671 38.000 -0.074 0.000 1.073 314 I HN 0.574 nan 8.210 nan 0.000 0.401 315 A N 2.102 124.940 122.820 0.030 0.000 1.940 315 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 315 A C 2.162 179.780 177.584 0.057 0.000 1.176 315 A CA 1.652 53.717 52.037 0.047 0.000 0.631 315 A CB -0.449 18.582 19.000 0.052 0.000 0.814 315 A HN 0.500 nan 8.150 nan 0.000 0.446 316 I N 0.306 120.907 120.570 0.052 0.000 2.439 316 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 316 I C 1.585 177.730 176.117 0.045 0.000 1.139 316 I CA 1.207 62.535 61.300 0.047 0.000 1.438 316 I CB -1.423 36.602 38.000 0.042 0.000 1.085 316 I HN 0.314 nan 8.210 nan 0.000 0.427 317 D N 0.689 121.116 120.400 0.045 0.000 2.117 317 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 317 D C 2.018 178.351 176.300 0.055 0.000 0.982 317 D CA 1.064 55.094 54.000 0.050 0.000 0.828 317 D CB 0.005 40.830 40.800 0.042 0.000 0.967 317 D HN 0.490 nan 8.370 nan 0.000 0.464 318 E N 1.051 121.284 120.200 0.055 0.000 2.110 318 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 318 E C 2.015 178.645 176.600 0.049 0.000 0.988 318 E CA 1.019 57.458 56.400 0.066 0.000 0.804 318 E CB 0.051 29.817 29.700 0.109 0.000 0.745 318 E HN 0.126 nan 8.360 nan 0.000 0.458 319 A N 1.431 124.278 122.820 0.045 0.000 1.877 319 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 319 A C 2.139 179.723 177.584 -0.001 0.000 1.186 319 A CA 1.737 53.791 52.037 0.028 0.000 0.620 319 A CB -0.722 18.299 19.000 0.036 0.000 0.822 319 A HN 0.502 nan 8.150 nan 0.000 0.443 320 E N 0.007 120.213 120.200 0.011 0.000 2.085 320 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 320 E C 1.399 177.957 176.600 -0.071 0.000 0.994 320 E CA 1.416 57.806 56.400 -0.018 0.000 0.801 320 E CB -0.216 29.519 29.700 0.057 0.000 0.743 320 E HN 0.537 nan 8.360 nan 0.000 0.453 321 N N 0.686 119.410 118.700 0.040 0.000 2.513 321 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 321 N C 1.514 176.997 175.510 -0.044 0.000 1.056 321 N CA 0.484 53.584 53.050 0.084 0.000 0.907 321 N CB -0.216 38.336 38.487 0.107 0.000 0.954 321 N HN 0.160 nan 8.380 nan 0.000 0.445 322 R N 0.535 120.981 120.500 -0.091 0.000 2.105 322 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 322 R C 1.999 178.151 176.300 -0.247 0.000 1.135 322 R CA 0.484 56.505 56.100 -0.132 0.000 0.967 322 R CB -0.948 29.298 30.300 -0.091 0.000 0.861 322 R HN 0.269 nan 8.270 nan 0.000 0.442 323 L N 0.848 121.880 121.223 -0.318 0.000 1.994 323 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 323 L C 2.244 178.882 176.870 -0.386 0.000 1.071 323 L CA 1.937 56.529 54.840 -0.413 0.000 0.745 323 L CB -0.719 41.035 42.059 -0.509 0.000 0.892 323 L HN 0.185 nan 8.230 nan 0.000 0.431 324 H N -1.141 117.876 119.070 -0.089 0.000 2.357 324 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 324 H C 2.392 177.702 175.328 -0.031 0.000 1.082 324 H CA 1.759 57.787 56.048 -0.033 0.000 1.342 324 H CB -0.625 29.153 29.762 0.026 0.000 1.389 324 H HN 0.310 nan 8.280 nan 0.000 0.511 325 V N 1.310 121.237 119.914 0.021 0.000 2.548 325 V HA -0.198 3.921 4.120 -0.000 0.000 0.249 325 V C 2.342 178.337 176.094 -0.165 0.000 1.055 325 V CA 1.425 63.696 62.300 -0.049 0.000 1.065 325 V CB -0.420 31.361 31.823 -0.069 0.000 0.681 325 V HN 0.363 nan 8.190 nan 0.000 0.462 326 Q N -0.280 119.360 119.800 -0.267 0.000 2.167 326 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 326 Q C 2.285 178.122 176.000 -0.270 0.000 0.970 326 Q CA 1.255 56.819 55.803 -0.399 0.000 0.855 326 Q CB -0.134 28.068 28.738 -0.893 0.000 0.911 326 Q HN 0.598 nan 8.270 nan 0.000 0.438 327 K N 0.382 120.630 120.400 -0.253 0.000 2.057 327 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 327 K C 2.108 178.656 176.600 -0.086 0.000 1.050 327 K CA 1.100 57.203 56.287 -0.308 0.000 0.935 327 K CB -0.139 31.981 32.500 -0.634 0.000 0.715 327 K HN 0.124 nan 8.250 nan 0.000 0.439 328 A N 1.423 124.319 122.820 0.127 0.000 1.933 328 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 328 A C 2.113 179.734 177.584 0.061 0.000 1.175 328 A CA 1.301 53.497 52.037 0.265 0.000 0.628 328 A CB -0.577 18.519 19.000 0.159 0.000 0.814 328 A HN 0.168 nan 8.150 nan 0.000 0.444 329 I N -0.826 119.674 120.570 -0.117 0.000 2.163 329 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 329 I C 2.775 178.883 176.117 -0.014 0.000 1.081 329 I CA 1.607 62.769 61.300 -0.230 0.000 1.353 329 I CB -0.352 37.333 38.000 -0.526 0.000 1.054 329 I HN 0.335 nan 8.210 nan 0.000 0.407 330 M N 0.308 119.926 119.600 0.028 0.000 2.086 330 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 330 M C 2.576 178.937 176.300 0.101 0.000 1.067 330 M CA 2.055 57.410 55.300 0.091 0.000 1.116 330 M CB -0.579 32.076 32.600 0.092 0.000 1.348 330 M HN 0.327 nan 8.290 nan 0.000 0.407 331 A N 0.370 123.257 122.820 0.111 0.000 1.933 331 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 331 A C 2.354 180.027 177.584 0.149 0.000 1.175 331 A CA 1.942 54.074 52.037 0.158 0.000 0.628 331 A CB -0.849 18.330 19.000 0.298 0.000 0.814 331 A HN 0.519 nan 8.150 nan 0.000 0.444 332 A N -0.452 122.463 122.820 0.157 0.000 1.929 332 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 332 A C 2.078 179.767 177.584 0.175 0.000 1.176 332 A CA 1.308 53.451 52.037 0.177 0.000 0.628 332 A CB -0.459 18.693 19.000 0.253 0.000 0.816 332 A HN 0.464 nan 8.150 nan 0.000 0.444 333 L N 0.070 121.404 121.223 0.185 0.000 2.313 333 L HA 0.006 4.345 4.340 -0.000 0.000 0.214 333 L C 1.325 178.260 176.870 0.109 0.000 1.119 333 L CA 0.313 55.254 54.840 0.167 0.000 0.809 333 L CB -0.631 41.551 42.059 0.204 0.000 0.933 333 L HN 0.418 nan 8.230 nan 0.000 0.449 334 V N 0.000 119.975 119.914 0.102 0.000 2.409 334 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 334 V CA 0.000 62.348 62.300 0.080 0.000 1.235 334 V CB 0.000 31.871 31.823 0.081 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556