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 1r31_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDSRLPAFRN LSPAARLDHI GQLLGLSHDD VSLLANAGAL PMDIANGMIE DATA SEQUENCE NVIGTFELPY AVASNFQING RDVLVPLVVE EPSIVAAASY MAKLARANGG DATA SEQUENCE FTTSSSAPLM HAQVQIVGIQ DPLNARLSLL RRKDEIIELA NRKDQLLNSL DATA SEQUENCE GGGCRDIEVH TFADTPRGPM LVAHLIVDVR DAMGANTVNT MAEAVAPLME DATA SEQUENCE AITGGQVRLR ILSNLADLRL ARAQVRITPQ QLETAEFSGE AVIEGILDAY DATA SEQUENCE AFAAVDPYRA ATHNKGIMNG IDPLIVATGN DWRAVEAGAH AYACRSGHYG DATA SEQUENCE SLTTWEKDNN GHLVGTLEMP MPVGLVGGAT KTHPLAQLSL RILGVKTAQA DATA SEQUENCE LAEIAVAVGL AQNLGAMRAL ATEGIQ 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 0.000 176.876 176.870 0.009 0.000 1.165 3 L CA 0.000 54.842 54.840 0.003 0.000 0.813 3 L CB 0.000 42.061 42.059 0.004 0.000 0.961 4 D N 1.827 122.232 120.400 0.008 0.000 2.414 4 D HA 0.403 5.043 4.640 0.000 0.000 0.232 4 D C 0.397 176.706 176.300 0.016 0.000 1.070 4 D CA 0.319 54.329 54.000 0.017 0.000 0.839 4 D CB 1.731 42.544 40.800 0.022 0.000 1.079 4 D HN 0.548 nan 8.370 nan 0.000 0.521 5 S N 3.247 118.958 115.700 0.018 0.000 2.660 5 S HA 0.113 4.583 4.470 0.000 0.000 0.227 5 S C 1.380 175.975 174.600 -0.010 0.000 0.948 5 S CA -0.331 57.873 58.200 0.007 0.000 0.948 5 S CB 0.055 63.279 63.200 0.040 0.000 0.779 5 S HN 0.407 nan 8.310 nan 0.000 0.487 6 R N 0.869 121.369 120.500 -0.001 0.000 2.148 6 R HA 0.232 4.572 4.340 0.000 0.000 0.227 6 R C 0.301 176.578 176.300 -0.039 0.000 1.103 6 R CA 0.672 56.767 56.100 -0.008 0.000 0.983 6 R CB -0.704 29.602 30.300 0.009 0.000 0.874 6 R HN 0.408 nan 8.270 nan 0.000 0.451 7 L N 1.056 122.247 121.223 -0.053 0.000 3.887 7 L HA -0.152 4.188 4.340 0.000 0.000 0.546 7 L C -2.242 174.598 176.870 -0.050 0.000 1.196 7 L CA -0.672 54.088 54.840 -0.134 0.000 0.777 7 L CB -1.388 40.366 42.059 -0.509 0.000 1.346 7 L HN 0.011 nan 8.230 nan 0.000 0.810 8 P HA 0.152 nan 4.420 nan 0.000 0.265 8 P C 0.861 178.170 177.300 0.016 0.000 1.193 8 P CA 1.078 64.182 63.100 0.006 0.000 0.765 8 P CB 1.170 32.875 31.700 0.009 0.000 0.823 9 A N 2.329 125.170 122.820 0.035 0.000 3.153 9 A HA -0.303 4.017 4.320 0.000 0.000 0.265 9 A C 1.415 179.040 177.584 0.068 0.000 1.212 9 A CA 1.062 53.118 52.037 0.031 0.000 1.018 9 A CB -2.962 16.038 19.000 0.001 0.000 1.130 9 A HN 0.483 nan 8.150 nan 0.000 0.873 10 F N 0.783 120.681 119.950 -0.086 0.000 2.147 10 F HA -0.279 4.248 4.527 0.000 0.000 0.301 10 F C 2.270 178.047 175.800 -0.039 0.000 1.084 10 F CA 2.520 60.476 58.000 -0.073 0.000 1.268 10 F CB -0.343 38.631 39.000 -0.043 0.000 1.009 10 F HN 0.530 nan 8.300 nan 0.000 0.486 11 R N -0.274 120.280 120.500 0.089 0.000 2.096 11 R HA -0.210 4.130 4.340 0.000 0.000 0.240 11 R C 1.468 177.737 176.300 -0.052 0.000 1.139 11 R CA 1.725 57.831 56.100 0.011 0.000 0.952 11 R CB -0.703 29.607 30.300 0.016 0.000 0.854 11 R HN 0.326 nan 8.270 nan 0.000 0.436 12 N N 0.403 119.074 118.700 -0.048 0.000 2.336 12 N HA 0.081 4.821 4.740 0.000 0.000 0.189 12 N C 0.391 175.852 175.510 -0.082 0.000 1.113 12 N CA 0.246 53.262 53.050 -0.057 0.000 0.858 12 N CB 0.339 38.804 38.487 -0.036 0.000 0.970 12 N HN 0.145 nan 8.380 nan 0.000 0.471 13 L N 1.054 122.199 121.223 -0.131 0.000 2.472 13 L HA 0.098 4.438 4.340 0.000 0.000 0.260 13 L C 1.165 177.941 176.870 -0.156 0.000 1.209 13 L CA -0.305 54.443 54.840 -0.153 0.000 0.817 13 L CB 0.446 42.369 42.059 -0.226 0.000 1.106 13 L HN 0.092 nan 8.230 nan 0.000 0.479 14 S N 0.309 115.936 115.700 -0.122 0.000 2.652 14 S HA 0.301 4.771 4.470 0.000 0.000 0.270 14 S C -1.995 172.525 174.600 -0.134 0.000 1.243 14 S CA -1.204 56.934 58.200 -0.104 0.000 0.999 14 S CB 1.314 64.476 63.200 -0.063 0.000 0.973 14 S HN 0.368 nan 8.310 nan 0.000 0.544 15 P HA -0.065 nan 4.420 nan 0.000 0.215 15 P C 1.571 178.832 177.300 -0.066 0.000 1.153 15 P CA 1.980 65.022 63.100 -0.096 0.000 0.853 15 P CB -0.230 31.438 31.700 -0.054 0.000 0.788 16 A N -0.118 122.676 122.820 -0.044 0.000 1.902 16 A HA -0.112 4.208 4.320 0.000 0.000 0.217 16 A C 2.319 179.900 177.584 -0.005 0.000 1.181 16 A CA 2.108 54.134 52.037 -0.017 0.000 0.623 16 A CB -1.601 17.392 19.000 -0.012 0.000 0.818 16 A HN 0.193 nan 8.150 nan 0.000 0.443 17 A N -0.263 122.543 122.820 -0.023 0.000 1.898 17 A HA -0.137 4.183 4.320 0.000 0.000 0.216 17 A C 2.239 179.838 177.584 0.024 0.000 1.181 17 A CA 1.469 53.506 52.037 0.001 0.000 0.620 17 A CB -0.441 18.544 19.000 -0.026 0.000 0.819 17 A HN 0.552 nan 8.150 nan 0.000 0.442 18 R N -1.131 119.312 120.500 -0.095 0.000 2.073 18 R HA -0.124 4.216 4.340 0.000 0.000 0.234 18 R C 2.142 178.552 176.300 0.182 0.000 1.134 18 R CA 1.475 57.491 56.100 -0.139 0.000 0.952 18 R CB -0.654 29.262 30.300 -0.641 0.000 0.850 18 R HN 0.479 nan 8.270 nan 0.000 0.433 19 L N 1.602 122.883 121.223 0.097 0.000 2.012 19 L HA -0.218 4.122 4.340 0.000 0.000 0.210 19 L C 1.763 178.712 176.870 0.131 0.000 1.073 19 L CA 1.938 56.852 54.840 0.123 0.000 0.748 19 L CB -0.674 41.417 42.059 0.054 0.000 0.891 19 L HN 0.157 nan 8.230 nan 0.000 0.431 20 D N -1.480 118.987 120.400 0.112 0.000 2.104 20 D HA -0.280 4.360 4.640 0.000 0.000 0.194 20 D C 2.048 178.434 176.300 0.143 0.000 0.994 20 D CA 1.552 55.616 54.000 0.106 0.000 0.830 20 D CB -0.120 40.736 40.800 0.092 0.000 0.959 20 D HN 0.584 nan 8.370 nan 0.000 0.452 21 H N 0.598 119.740 119.070 0.120 0.000 2.319 21 H HA -0.117 4.439 4.556 0.000 0.000 0.299 21 H C 2.258 177.666 175.328 0.133 0.000 1.092 21 H CA 0.893 57.028 56.048 0.144 0.000 1.302 21 H CB 0.069 29.971 29.762 0.234 0.000 1.373 21 H HN 0.095 nan 8.280 nan 0.000 0.497 22 I N 0.742 121.452 120.570 0.233 0.000 2.226 22 I HA -0.172 3.998 4.170 0.000 0.000 0.245 22 I C 2.932 179.069 176.117 0.034 0.000 1.100 22 I CA 1.281 62.658 61.300 0.128 0.000 1.374 22 I CB -1.705 36.421 38.000 0.209 0.000 1.057 22 I HN 0.320 nan 8.210 nan 0.000 0.413 23 G N 0.050 108.878 108.800 0.047 0.000 2.422 23 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 23 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 23 G C 1.585 176.479 174.900 -0.010 0.000 1.146 23 G CA 0.958 46.070 45.100 0.021 0.000 0.769 23 G HN 0.384 nan 8.290 nan 0.000 0.547 24 Q N 0.371 120.146 119.800 -0.042 0.000 1.990 24 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 24 Q C 2.505 178.448 176.000 -0.095 0.000 0.980 24 Q CA 1.222 56.982 55.803 -0.071 0.000 0.832 24 Q CB -0.606 28.065 28.738 -0.112 0.000 0.897 24 Q HN 0.445 nan 8.270 nan 0.000 0.427 25 L N -0.274 120.851 121.223 -0.162 0.000 2.043 25 L HA -0.208 4.132 4.340 0.000 0.000 0.212 25 L C 2.204 179.039 176.870 -0.058 0.000 1.075 25 L CA 1.232 55.995 54.840 -0.128 0.000 0.752 25 L CB -0.381 41.586 42.059 -0.153 0.000 0.891 25 L HN 0.313 nan 8.230 nan 0.000 0.432 26 L N -1.015 120.185 121.223 -0.038 0.000 2.529 26 L HA 0.186 4.526 4.340 0.000 0.000 0.223 26 L C 1.268 178.133 176.870 -0.008 0.000 1.113 26 L CA 0.373 55.205 54.840 -0.014 0.000 0.861 26 L CB -0.216 41.843 42.059 0.000 0.000 1.012 26 L HN 0.439 nan 8.230 nan 0.000 0.461 27 G N 1.403 110.196 108.800 -0.011 0.000 2.272 27 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 27 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 27 G C 0.112 175.016 174.900 0.007 0.000 1.067 27 G CA -0.163 44.936 45.100 -0.001 0.000 0.902 27 G HN 0.204 nan 8.290 nan 0.000 0.500 28 L N 0.775 122.003 121.223 0.010 0.000 2.439 28 L HA 0.435 4.775 4.340 0.000 0.000 0.269 28 L C 1.583 178.466 176.870 0.022 0.000 1.179 28 L CA 0.092 54.940 54.840 0.014 0.000 0.828 28 L CB 0.903 42.970 42.059 0.012 0.000 1.106 28 L HN 0.538 nan 8.230 nan 0.000 0.467 29 S N -0.527 115.188 115.700 0.024 0.000 2.624 29 S HA 0.024 4.494 4.470 0.000 0.000 0.263 29 S C 0.924 175.559 174.600 0.058 0.000 1.287 29 S CA -0.306 57.922 58.200 0.046 0.000 0.990 29 S CB 0.867 64.093 63.200 0.043 0.000 0.950 29 S HN 0.720 nan 8.310 nan 0.000 0.561 30 H N 0.540 119.611 119.070 0.003 0.000 2.353 30 H HA -0.068 4.488 4.556 0.000 0.000 0.300 30 H C 1.141 176.469 175.328 -0.000 0.000 1.090 30 H CA 2.466 58.515 56.048 0.002 0.000 1.327 30 H CB -0.480 29.282 29.762 0.002 0.000 1.383 30 H HN 0.714 nan 8.280 nan 0.000 0.508 31 D N 0.111 120.520 120.400 0.014 0.000 2.149 31 D HA -0.138 4.502 4.640 0.000 0.000 0.198 31 D C 1.664 177.914 176.300 -0.083 0.000 0.990 31 D CA 1.291 55.267 54.000 -0.041 0.000 0.839 31 D CB -0.251 40.561 40.800 0.020 0.000 0.948 31 D HN 0.498 nan 8.370 nan 0.000 0.460 32 D N -0.253 120.114 120.400 -0.055 0.000 2.103 32 D HA -0.066 4.574 4.640 0.000 0.000 0.199 32 D C 2.296 178.545 176.300 -0.085 0.000 0.978 32 D CA 0.381 54.350 54.000 -0.052 0.000 0.829 32 D CB -0.186 40.602 40.800 -0.020 0.000 0.981 32 D HN 0.035 nan 8.370 nan 0.000 0.464 33 V N 1.070 120.923 119.914 -0.103 0.000 2.392 33 V HA -0.223 3.897 4.120 0.000 0.000 0.249 33 V C 2.433 178.430 176.094 -0.162 0.000 1.059 33 V CA 1.575 63.808 62.300 -0.111 0.000 1.051 33 V CB -0.524 31.241 31.823 -0.097 0.000 0.658 33 V HN 0.124 nan 8.190 nan 0.000 0.455 34 S N -0.027 115.521 115.700 -0.253 0.000 2.399 34 S HA -0.103 4.367 4.470 0.000 0.000 0.231 34 S C 1.846 176.366 174.600 -0.133 0.000 1.022 34 S CA 1.287 59.348 58.200 -0.231 0.000 0.983 34 S CB -0.356 62.676 63.200 -0.279 0.000 0.803 34 S HN 0.513 nan 8.310 nan 0.000 0.480 35 L N 0.452 121.606 121.223 -0.115 0.000 2.191 35 L HA -0.054 4.286 4.340 0.000 0.000 0.212 35 L C 1.935 178.737 176.870 -0.114 0.000 1.103 35 L CA 1.024 55.808 54.840 -0.094 0.000 0.769 35 L CB -0.338 41.672 42.059 -0.081 0.000 0.908 35 L HN 0.315 nan 8.230 nan 0.000 0.438 36 L N -1.384 119.761 121.223 -0.129 0.000 2.470 36 L HA 0.138 4.478 4.340 0.000 0.000 0.219 36 L C 2.440 179.257 176.870 -0.089 0.000 1.071 36 L CA 0.299 55.054 54.840 -0.142 0.000 0.850 36 L CB -0.209 41.753 42.059 -0.162 0.000 1.040 36 L HN 0.095 nan 8.230 nan 0.000 0.475 37 A N -0.090 122.682 122.820 -0.080 0.000 2.235 37 A HA 0.040 4.360 4.320 0.000 0.000 0.208 37 A C 0.108 177.663 177.584 -0.049 0.000 1.172 37 A CA 0.516 52.519 52.037 -0.058 0.000 0.786 37 A CB -0.499 18.464 19.000 -0.062 0.000 0.804 37 A HN 0.450 nan 8.150 nan 0.000 0.479 38 N N -1.344 117.323 118.700 -0.056 0.000 2.260 38 N HA 0.553 5.293 4.740 0.000 0.000 0.293 38 N C -0.648 174.837 175.510 -0.041 0.000 1.058 38 N CA -0.103 52.922 53.050 -0.043 0.000 0.824 38 N CB 1.789 40.251 38.487 -0.041 0.000 1.551 38 N HN 0.201 nan 8.380 nan 0.000 0.475 39 A N 0.706 123.506 122.820 -0.032 0.000 2.407 39 A HA 0.577 4.897 4.320 0.000 0.000 0.248 39 A C 1.270 178.838 177.584 -0.026 0.000 1.082 39 A CA 0.633 52.652 52.037 -0.029 0.000 0.785 39 A CB -0.429 18.555 19.000 -0.026 0.000 1.020 39 A HN 1.126 nan 8.150 nan 0.000 0.489 40 G N -0.045 108.742 108.800 -0.022 0.000 2.140 40 G HA2 0.132 4.092 3.960 0.000 0.000 0.211 40 G HA3 0.132 4.092 3.960 0.000 0.000 0.211 40 G C 0.857 175.738 174.900 -0.033 0.000 1.013 40 G CA 0.673 45.760 45.100 -0.023 0.000 0.705 40 G HN 1.937 nan 8.290 nan 0.000 0.508 41 A N -0.972 121.830 122.820 -0.030 0.000 2.070 41 A HA 0.373 4.693 4.320 0.000 0.000 0.220 41 A C 1.377 178.912 177.584 -0.082 0.000 1.159 41 A CA 1.638 53.652 52.037 -0.038 0.000 0.656 41 A CB 0.051 19.042 19.000 -0.014 0.000 0.800 41 A HN 1.416 nan 8.150 nan 0.000 0.453 42 L N 1.451 122.603 121.223 -0.118 0.000 2.272 42 L HA 0.452 4.792 4.340 0.000 0.000 0.284 42 L C -2.609 174.189 176.870 -0.120 0.000 1.045 42 L CA -2.441 52.263 54.840 -0.227 0.000 0.842 42 L CB 0.709 42.571 42.059 -0.329 0.000 1.224 42 L HN -0.079 nan 8.230 nan 0.000 0.430 43 P HA 0.039 nan 4.420 nan 0.000 0.267 43 P C 0.489 177.760 177.300 -0.048 0.000 1.200 43 P CA -0.119 62.946 63.100 -0.057 0.000 0.772 43 P CB 0.592 32.263 31.700 -0.048 0.000 0.855 44 M N 2.530 122.113 119.600 -0.029 0.000 2.476 44 M HA -0.116 4.364 4.480 0.000 0.000 0.262 44 M C 1.329 177.619 176.300 -0.017 0.000 1.079 44 M CA 1.474 56.762 55.300 -0.019 0.000 1.104 44 M CB -0.802 31.793 32.600 -0.008 0.000 1.409 44 M HN 0.395 nan 8.290 nan 0.000 0.467 45 D N -0.356 120.032 120.400 -0.019 0.000 2.224 45 D HA -0.170 4.470 4.640 0.000 0.000 0.205 45 D C 1.656 177.945 176.300 -0.019 0.000 0.965 45 D CA 1.084 55.074 54.000 -0.015 0.000 0.852 45 D CB -0.226 40.565 40.800 -0.014 0.000 0.947 45 D HN 0.357 nan 8.370 nan 0.000 0.494 46 I N 1.824 122.375 120.570 -0.031 0.000 2.277 46 I HA -0.095 4.075 4.170 0.000 0.000 0.243 46 I C 2.937 179.035 176.117 -0.031 0.000 1.094 46 I CA 0.844 62.123 61.300 -0.036 0.000 1.393 46 I CB -1.316 36.646 38.000 -0.063 0.000 1.078 46 I HN 0.016 nan 8.210 nan 0.000 0.417 47 A N 1.240 124.038 122.820 -0.036 0.000 1.883 47 A HA -0.296 4.024 4.320 0.000 0.000 0.217 47 A C 2.119 179.703 177.584 -0.001 0.000 1.186 47 A CA 2.442 54.469 52.037 -0.017 0.000 0.624 47 A CB -1.131 17.863 19.000 -0.011 0.000 0.822 47 A HN 0.481 nan 8.150 nan 0.000 0.444 48 N N -0.151 118.547 118.700 -0.003 0.000 2.364 48 N HA -0.046 4.694 4.740 0.000 0.000 0.183 48 N C 1.445 176.955 175.510 0.000 0.000 1.022 48 N CA 1.542 54.593 53.050 0.001 0.000 0.883 48 N CB -0.362 38.125 38.487 -0.000 0.000 0.965 48 N HN 0.350 nan 8.380 nan 0.000 0.438 49 G N -0.975 107.823 108.800 -0.003 0.000 2.838 49 G HA2 0.032 3.992 3.960 0.000 0.000 0.210 49 G HA3 0.032 3.992 3.960 0.000 0.000 0.210 49 G C 1.344 176.245 174.900 0.001 0.000 1.153 49 G CA -0.051 45.048 45.100 -0.002 0.000 0.778 49 G HN 0.241 nan 8.290 nan 0.000 0.539 50 M N 0.154 119.756 119.600 0.004 0.000 2.134 50 M HA 0.244 4.724 4.480 0.000 0.000 0.262 50 M C 1.334 177.638 176.300 0.007 0.000 1.076 50 M CA 1.181 56.487 55.300 0.011 0.000 1.143 50 M CB -0.189 32.425 32.600 0.023 0.000 1.346 50 M HN 0.300 nan 8.290 nan 0.000 0.421 51 I N -2.496 118.079 120.570 0.009 0.000 3.294 51 I HA 0.561 4.731 4.170 0.000 0.000 0.311 51 I C -1.115 175.004 176.117 0.003 0.000 1.111 51 I CA -1.211 60.091 61.300 0.003 0.000 0.976 51 I CB 1.687 39.690 38.000 0.006 0.000 1.260 51 I HN -0.113 nan 8.210 nan 0.000 0.474 52 E N 0.945 121.145 120.200 -0.001 0.000 2.280 52 E HA 0.363 4.713 4.350 0.000 0.000 0.264 52 E C -0.674 175.928 176.600 0.003 0.000 1.064 52 E CA -0.408 55.992 56.400 -0.000 0.000 0.900 52 E CB 0.295 29.993 29.700 -0.004 0.000 1.123 52 E HN 0.646 nan 8.360 nan 0.000 0.418 53 N N -0.816 117.886 118.700 0.004 0.000 2.721 53 N HA -0.156 4.584 4.740 0.000 0.000 0.249 53 N C -1.052 174.465 175.510 0.012 0.000 1.072 53 N CA 0.443 53.497 53.050 0.007 0.000 0.710 53 N CB -1.689 36.801 38.487 0.005 0.000 0.993 53 N HN 0.194 nan 8.380 nan 0.000 0.547 54 V N 1.264 121.186 119.914 0.013 0.000 2.655 54 V HA 0.089 4.209 4.120 0.000 0.000 0.300 54 V C 1.857 177.964 176.094 0.021 0.000 1.044 54 V CA 0.572 62.884 62.300 0.020 0.000 1.095 54 V CB 0.871 32.705 31.823 0.019 0.000 0.952 54 V HN 0.409 nan 8.190 nan 0.000 0.485 55 I N 1.157 121.744 120.570 0.028 0.000 4.310 55 I HA 0.749 4.919 4.170 0.000 0.000 0.328 55 I C 0.470 176.608 176.117 0.034 0.000 1.406 55 I CA 0.257 61.574 61.300 0.028 0.000 1.174 55 I CB 0.636 38.653 38.000 0.028 0.000 1.279 55 I HN 0.729 nan 8.210 nan 0.000 0.471 56 G N 1.406 110.231 108.800 0.041 0.000 2.351 56 G HA2 0.353 4.313 3.960 0.000 0.000 0.279 56 G HA3 0.353 4.313 3.960 0.000 0.000 0.279 56 G C -0.932 174.008 174.900 0.067 0.000 1.297 56 G CA 0.059 45.187 45.100 0.047 0.000 0.886 56 G HN 0.334 nan 8.290 nan 0.000 0.493 57 T N -2.380 112.222 114.554 0.080 0.000 2.916 57 T HA 0.769 5.119 4.350 0.000 0.000 0.292 57 T C -1.409 173.399 174.700 0.180 0.000 1.064 57 T CA -0.675 61.496 62.100 0.118 0.000 1.011 57 T CB 2.443 71.358 68.868 0.079 0.000 1.152 57 T HN 1.409 nan 8.240 nan 0.000 0.510 58 F N 0.557 120.534 119.950 0.044 0.000 2.539 58 F HA 0.567 5.094 4.527 0.000 0.000 0.318 58 F C -0.377 175.452 175.800 0.049 0.000 1.135 58 F CA -0.650 57.375 58.000 0.042 0.000 0.915 58 F CB 1.650 40.678 39.000 0.046 0.000 1.176 58 F HN 0.729 nan 8.300 nan 0.000 0.440 59 E N 5.854 125.918 120.200 -0.227 0.000 2.248 59 E HA 0.617 4.967 4.350 0.000 0.000 0.272 59 E C -1.174 175.369 176.600 -0.096 0.000 1.008 59 E CA -0.769 55.577 56.400 -0.090 0.000 0.856 59 E CB 2.314 31.946 29.700 -0.114 0.000 1.120 59 E HN 0.559 nan 8.360 nan 0.000 0.397 60 L N 2.293 123.550 121.223 0.056 0.000 2.393 60 L HA 0.464 4.804 4.340 0.000 0.000 0.260 60 L C -2.342 174.565 176.870 0.062 0.000 1.002 60 L CA -2.293 52.589 54.840 0.070 0.000 0.818 60 L CB 2.032 44.164 42.059 0.120 0.000 1.369 60 L HN 0.353 nan 8.230 nan 0.000 0.412 61 P HA 0.013 nan 4.420 nan 0.000 0.266 61 P C -1.634 175.729 177.300 0.106 0.000 1.195 61 P CA 0.228 63.364 63.100 0.060 0.000 0.768 61 P CB 0.173 31.890 31.700 0.027 0.000 0.838 62 Y N 2.176 122.475 120.300 -0.002 0.000 2.345 62 Y HA 0.589 5.139 4.550 0.000 0.000 0.331 62 Y C -0.463 175.448 175.900 0.019 0.000 0.959 62 Y CA -0.521 57.581 58.100 0.003 0.000 1.204 62 Y CB 0.662 39.124 38.460 0.004 0.000 1.135 62 Y HN 0.518 nan 8.280 nan 0.000 0.477 63 A N 4.275 127.010 122.820 -0.142 0.000 2.387 63 A HA 0.898 5.218 4.320 0.000 0.000 0.298 63 A C -1.722 175.809 177.584 -0.088 0.000 1.165 63 A CA -0.794 51.226 52.037 -0.028 0.000 0.814 63 A CB 1.536 20.541 19.000 0.007 0.000 1.357 63 A HN 0.479 nan 8.150 nan 0.000 0.443 64 V N 0.587 120.558 119.914 0.096 0.000 2.483 64 V HA 0.609 4.729 4.120 0.000 0.000 0.297 64 V C 0.381 176.544 176.094 0.115 0.000 1.027 64 V CA -0.393 61.956 62.300 0.082 0.000 0.855 64 V CB 1.198 33.122 31.823 0.167 0.000 0.995 64 V HN 1.278 nan 8.190 nan 0.000 0.424 65 A N 4.071 126.929 122.820 0.064 0.000 2.354 65 A HA 0.757 5.077 4.320 0.000 0.000 0.269 65 A C 0.575 178.275 177.584 0.194 0.000 1.109 65 A CA 0.007 52.150 52.037 0.177 0.000 0.800 65 A CB 0.556 19.727 19.000 0.285 0.000 1.045 65 A HN 1.078 nan 8.150 nan 0.000 0.489 66 S N 1.743 117.540 115.700 0.162 0.000 2.745 66 S HA 0.515 4.985 4.470 0.000 0.000 0.292 66 S C 0.514 175.171 174.600 0.095 0.000 1.133 66 S CA -0.336 57.904 58.200 0.066 0.000 0.998 66 S CB 0.798 63.966 63.200 -0.054 0.000 1.087 66 S HN 0.808 nan 8.310 nan 0.000 0.551 67 N N -1.280 117.445 118.700 0.042 0.000 2.857 67 N HA -0.162 4.578 4.740 0.000 0.000 0.242 67 N C -0.801 174.710 175.510 0.001 0.000 0.983 67 N CA 0.919 53.970 53.050 0.002 0.000 0.934 67 N CB -1.636 36.826 38.487 -0.042 0.000 1.115 67 N HN 0.621 nan 8.380 nan 0.000 0.593 68 F N 1.212 121.198 119.950 0.059 0.000 2.496 68 F HA 0.182 4.709 4.527 0.000 0.000 0.344 68 F C 1.196 177.059 175.800 0.106 0.000 1.155 68 F CA 0.756 58.814 58.000 0.098 0.000 1.302 68 F CB 0.540 39.536 39.000 -0.005 0.000 1.159 68 F HN -0.050 nan 8.300 nan 0.000 0.595 69 Q N 3.274 123.286 119.800 0.353 0.000 2.280 69 Q HA 0.395 4.735 4.340 0.000 0.000 0.259 69 Q C -1.893 174.273 176.000 0.277 0.000 0.964 69 Q CA -0.567 55.376 55.803 0.233 0.000 0.844 69 Q CB 1.437 30.259 28.738 0.141 0.000 1.334 69 Q HN 0.421 nan 8.270 nan 0.000 0.423 70 I N 4.219 124.895 120.570 0.176 0.000 2.382 70 I HA 0.287 4.457 4.170 0.000 0.000 0.286 70 I C -0.205 175.969 176.117 0.095 0.000 1.002 70 I CA -0.484 60.904 61.300 0.147 0.000 1.135 70 I CB 1.226 39.276 38.000 0.082 0.000 1.288 70 I HN 0.805 nan 8.210 nan 0.000 0.448 71 N N 5.265 124.020 118.700 0.093 0.000 2.716 71 N HA -0.212 4.528 4.740 0.000 0.000 0.250 71 N C 1.138 176.674 175.510 0.044 0.000 1.033 71 N CA 1.292 54.376 53.050 0.056 0.000 0.727 71 N CB -0.941 37.570 38.487 0.040 0.000 0.950 71 N HN 1.141 nan 8.380 nan 0.000 0.541 72 G N -1.290 107.539 108.800 0.049 0.000 2.176 72 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 72 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 72 G C 0.012 174.935 174.900 0.037 0.000 0.979 72 G CA 0.521 45.643 45.100 0.035 0.000 0.641 72 G HN 0.594 nan 8.290 nan 0.000 0.530 73 R N 0.689 121.218 120.500 0.047 0.000 2.437 73 R HA 0.512 4.852 4.340 0.000 0.000 0.310 73 R C -1.280 175.055 176.300 0.058 0.000 0.955 73 R CA -0.993 55.132 56.100 0.042 0.000 0.851 73 R CB 1.171 31.490 30.300 0.032 0.000 1.161 73 R HN 0.101 nan 8.270 nan 0.000 0.446 74 D N 1.388 121.818 120.400 0.051 0.000 2.414 74 D HA 0.215 4.855 4.640 0.000 0.000 0.242 74 D C -0.699 175.635 176.300 0.057 0.000 1.129 74 D CA 0.216 54.254 54.000 0.063 0.000 0.885 74 D CB 1.437 42.264 40.800 0.045 0.000 1.198 74 D HN 0.080 nan 8.370 nan 0.000 0.437 75 V N 3.172 123.134 119.914 0.079 0.000 2.888 75 V HA 0.417 4.537 4.120 0.000 0.000 0.309 75 V C -1.400 174.720 176.094 0.043 0.000 1.114 75 V CA -0.770 61.556 62.300 0.043 0.000 0.940 75 V CB 1.714 33.547 31.823 0.017 0.000 1.021 75 V HN 0.415 nan 8.190 nan 0.000 0.426 76 L N 6.053 127.275 121.223 -0.001 0.000 2.289 76 L HA 0.655 4.995 4.340 0.000 0.000 0.285 76 L C -0.732 176.091 176.870 -0.078 0.000 1.049 76 L CA -0.801 54.028 54.840 -0.017 0.000 0.804 76 L CB 1.819 43.868 42.059 -0.017 0.000 1.195 76 L HN 0.432 nan 8.230 nan 0.000 0.428 77 V N 4.146 123.984 119.914 -0.126 0.000 2.378 77 V HA 0.345 4.465 4.120 0.000 0.000 0.288 77 V C -2.277 173.700 176.094 -0.196 0.000 1.016 77 V CA -1.788 60.371 62.300 -0.235 0.000 0.840 77 V CB 1.485 32.997 31.823 -0.518 0.000 0.994 77 V HN 0.589 nan 8.190 nan 0.000 0.431 78 P HA 0.538 nan 4.420 nan 0.000 0.279 78 P C -1.028 176.058 177.300 -0.357 0.000 1.239 78 P CA -0.242 62.654 63.100 -0.340 0.000 0.789 78 P CB 0.791 32.304 31.700 -0.312 0.000 0.933 79 L N 2.142 123.110 121.223 -0.425 0.000 2.493 79 L HA 0.483 4.823 4.340 0.000 0.000 0.265 79 L C -1.015 175.687 176.870 -0.280 0.000 0.954 79 L CA -0.955 53.715 54.840 -0.284 0.000 0.844 79 L CB 2.458 44.412 42.059 -0.175 0.000 1.302 79 L HN 0.002 nan 8.230 nan 0.000 0.405 80 V N 3.751 123.549 119.914 -0.194 0.000 2.407 80 V HA 0.744 4.864 4.120 0.000 0.000 0.291 80 V C -0.421 175.614 176.094 -0.099 0.000 1.018 80 V CA -0.498 61.734 62.300 -0.113 0.000 0.842 80 V CB 2.109 33.901 31.823 -0.052 0.000 0.996 80 V HN 0.513 nan 8.190 nan 0.000 0.426 81 V N 4.148 124.021 119.914 -0.068 0.000 3.282 81 V HA 0.512 4.632 4.120 0.000 0.000 0.295 81 V C 0.070 176.146 176.094 -0.030 0.000 1.451 81 V CA -0.270 61.987 62.300 -0.072 0.000 1.062 81 V CB 2.679 34.454 31.823 -0.080 0.000 1.128 81 V HN 0.875 nan 8.190 nan 0.000 0.456 82 E N 1.577 121.762 120.200 -0.025 0.000 2.460 82 E HA 0.144 4.494 4.350 0.000 0.000 0.200 82 E C 0.345 176.945 176.600 -0.000 0.000 1.011 82 E CA 0.136 56.538 56.400 0.003 0.000 0.912 82 E CB 0.487 30.202 29.700 0.025 0.000 0.953 82 E HN 0.724 nan 8.360 nan 0.000 0.494 83 E N 2.420 122.615 120.200 -0.009 0.000 2.227 83 E HA 0.272 4.622 4.350 0.000 0.000 0.282 83 E C -2.123 174.478 176.600 0.002 0.000 1.015 83 E CA -2.424 53.975 56.400 -0.002 0.000 0.823 83 E CB 1.022 30.718 29.700 -0.005 0.000 1.081 83 E HN 0.002 nan 8.360 nan 0.000 0.396 84 P HA 0.102 nan 4.420 nan 0.000 0.274 84 P C -0.360 176.950 177.300 0.016 0.000 1.246 84 P CA -0.177 62.929 63.100 0.010 0.000 0.795 84 P CB 0.780 32.486 31.700 0.009 0.000 1.006 85 S N -1.815 113.898 115.700 0.021 0.000 2.691 85 S HA -0.181 4.289 4.470 0.000 0.000 0.262 85 S C 1.260 175.884 174.600 0.040 0.000 1.284 85 S CA 1.058 59.276 58.200 0.031 0.000 1.372 85 S CB -2.081 61.136 63.200 0.028 0.000 1.693 85 S HN 0.516 nan 8.310 nan 0.000 0.647 86 I N 0.834 121.424 120.570 0.032 0.000 2.133 86 I HA -0.143 4.027 4.170 0.000 0.000 0.238 86 I C 2.265 178.417 176.117 0.058 0.000 1.074 86 I CA 1.699 63.020 61.300 0.036 0.000 1.342 86 I CB -0.454 37.555 38.000 0.015 0.000 1.053 86 I HN 0.267 nan 8.210 nan 0.000 0.404 87 V N 1.230 121.176 119.914 0.053 0.000 2.343 87 V HA -0.289 3.831 4.120 0.000 0.000 0.247 87 V C 2.708 178.865 176.094 0.105 0.000 1.051 87 V CA 2.031 64.377 62.300 0.078 0.000 1.036 87 V CB -1.096 30.765 31.823 0.063 0.000 0.654 87 V HN 0.495 nan 8.190 nan 0.000 0.451 88 A N -0.025 122.846 122.820 0.085 0.000 1.898 88 A HA -0.066 4.254 4.320 0.000 0.000 0.216 88 A C 2.433 180.090 177.584 0.122 0.000 1.181 88 A CA 1.994 54.084 52.037 0.089 0.000 0.620 88 A CB -0.780 18.252 19.000 0.054 0.000 0.819 88 A HN 0.558 nan 8.150 nan 0.000 0.442 89 A N -0.060 122.828 122.820 0.115 0.000 1.902 89 A HA 0.153 4.473 4.320 0.000 0.000 0.217 89 A C 2.519 180.180 177.584 0.127 0.000 1.181 89 A CA 2.148 54.265 52.037 0.133 0.000 0.623 89 A CB -1.064 17.990 19.000 0.090 0.000 0.818 89 A HN 1.049 nan 8.150 nan 0.000 0.443 90 A N -0.479 122.422 122.820 0.134 0.000 1.877 90 A HA -0.095 4.225 4.320 0.000 0.000 0.216 90 A C 2.462 180.086 177.584 0.066 0.000 1.186 90 A CA 2.187 54.328 52.037 0.172 0.000 0.620 90 A CB -0.949 18.233 19.000 0.304 0.000 0.822 90 A HN 0.465 nan 8.150 nan 0.000 0.443 91 S N -1.551 114.220 115.700 0.119 0.000 2.368 91 S HA -0.155 4.315 4.470 0.000 0.000 0.225 91 S C 1.909 176.548 174.600 0.065 0.000 1.030 91 S CA 1.450 59.687 58.200 0.062 0.000 0.999 91 S CB -0.549 62.724 63.200 0.120 0.000 0.844 91 S HN 0.664 nan 8.310 nan 0.000 0.459 92 Y N 2.231 122.512 120.300 -0.033 0.000 2.145 92 Y HA -0.055 4.495 4.550 -0.000 0.000 0.286 92 Y C 2.147 178.012 175.900 -0.058 0.000 1.145 92 Y CA 1.142 59.221 58.100 -0.037 0.000 1.148 92 Y CB -0.598 37.853 38.460 -0.016 0.000 0.981 92 Y HN 0.122 nan 8.280 nan 0.000 0.507 93 M N -0.111 119.422 119.600 -0.111 0.000 2.213 93 M HA -0.112 4.368 4.480 0.000 0.000 0.263 93 M C 2.427 178.635 176.300 -0.153 0.000 1.062 93 M CA 1.497 56.676 55.300 -0.202 0.000 1.105 93 M CB -1.829 30.729 32.600 -0.071 0.000 1.385 93 M HN 0.391 nan 8.290 nan 0.000 0.417 94 A N 0.059 122.765 122.820 -0.190 0.000 1.933 94 A HA -0.194 4.126 4.320 0.000 0.000 0.218 94 A C 2.338 179.821 177.584 -0.169 0.000 1.175 94 A CA 1.873 53.759 52.037 -0.252 0.000 0.628 94 A CB -0.615 17.885 19.000 -0.834 0.000 0.814 94 A HN 0.500 nan 8.150 nan 0.000 0.444 95 K N -0.158 120.175 120.400 -0.112 0.000 2.026 95 K HA -0.079 4.241 4.320 0.000 0.000 0.208 95 K C 1.829 178.378 176.600 -0.086 0.000 1.048 95 K CA 1.465 57.724 56.287 -0.047 0.000 0.929 95 K CB -0.315 32.227 32.500 0.070 0.000 0.713 95 K HN 0.492 nan 8.250 nan 0.000 0.439 96 L N 0.318 121.452 121.223 -0.149 0.000 2.093 96 L HA -0.118 4.222 4.340 0.000 0.000 0.208 96 L C 2.612 179.362 176.870 -0.201 0.000 1.085 96 L CA 1.055 55.788 54.840 -0.180 0.000 0.755 96 L CB -0.573 41.326 42.059 -0.267 0.000 0.904 96 L HN 0.275 nan 8.230 nan 0.000 0.435 97 A N 0.279 122.940 122.820 -0.265 0.000 1.972 97 A HA -0.192 4.128 4.320 0.000 0.000 0.219 97 A C 2.380 179.800 177.584 -0.273 0.000 1.169 97 A CA 1.262 53.069 52.037 -0.382 0.000 0.635 97 A CB -0.435 18.095 19.000 -0.783 0.000 0.810 97 A HN 0.326 nan 8.150 nan 0.000 0.446 98 R N -0.432 119.961 120.500 -0.177 0.000 2.091 98 R HA -0.152 4.188 4.340 0.000 0.000 0.238 98 R C 2.389 178.634 176.300 -0.091 0.000 1.136 98 R CA 1.297 57.335 56.100 -0.103 0.000 0.959 98 R CB -0.546 29.720 30.300 -0.058 0.000 0.856 98 R HN 0.505 nan 8.270 nan 0.000 0.437 99 A N 1.438 124.200 122.820 -0.096 0.000 2.076 99 A HA -0.127 4.193 4.320 0.000 0.000 0.220 99 A C 1.055 178.584 177.584 -0.091 0.000 1.160 99 A CA 1.336 53.324 52.037 -0.081 0.000 0.653 99 A CB -0.142 18.809 19.000 -0.083 0.000 0.801 99 A HN 0.311 nan 8.150 nan 0.000 0.455 100 N N -1.369 117.259 118.700 -0.120 0.000 2.338 100 N HA 0.298 5.038 4.740 0.000 0.000 0.251 100 N C 0.823 176.273 175.510 -0.100 0.000 1.199 100 N CA 0.786 53.768 53.050 -0.113 0.000 0.879 100 N CB 0.914 39.312 38.487 -0.149 0.000 1.159 100 N HN 0.567 nan 8.380 nan 0.000 0.514 101 G N -0.038 108.710 108.800 -0.086 0.000 2.179 101 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 101 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 101 G C 0.594 175.450 174.900 -0.072 0.000 0.990 101 G CA 0.187 45.249 45.100 -0.063 0.000 0.646 101 G HN 0.778 nan 8.290 nan 0.000 0.517 102 G N -0.778 107.937 108.800 -0.141 0.000 2.593 102 G HA2 0.114 4.074 3.960 0.000 0.000 0.237 102 G HA3 0.114 4.074 3.960 0.000 0.000 0.237 102 G C -0.105 174.643 174.900 -0.254 0.000 1.312 102 G CA 0.002 45.004 45.100 -0.164 0.000 0.896 102 G HN 1.244 nan 8.290 nan 0.000 0.574 103 F N 0.980 120.934 119.950 0.007 0.000 2.399 103 F HA 0.613 5.140 4.527 0.000 0.000 0.334 103 F C 1.067 176.873 175.800 0.009 0.000 1.097 103 F CA -0.087 57.921 58.000 0.014 0.000 1.076 103 F CB 2.216 41.247 39.000 0.051 0.000 1.162 103 F HN 0.394 nan 8.300 nan 0.000 0.495 104 T N 1.524 116.175 114.554 0.162 0.000 2.779 104 T HA 0.564 4.914 4.350 0.000 0.000 0.280 104 T C -0.101 174.649 174.700 0.085 0.000 0.987 104 T CA -0.720 61.434 62.100 0.089 0.000 0.966 104 T CB 1.147 70.036 68.868 0.035 0.000 0.933 104 T HN 0.738 nan 8.240 nan 0.000 0.442 105 T N -0.372 114.219 114.554 0.061 0.000 2.887 105 T HA 0.907 5.257 4.350 0.000 0.000 0.292 105 T C -0.470 174.237 174.700 0.012 0.000 1.087 105 T CA -0.814 61.306 62.100 0.033 0.000 1.009 105 T CB 1.939 70.822 68.868 0.025 0.000 1.203 105 T HN 0.721 nan 8.240 nan 0.000 0.518 106 S N -0.337 115.362 115.700 -0.002 0.000 2.636 106 S HA 0.853 5.323 4.470 0.000 0.000 0.268 106 S C -1.078 173.511 174.600 -0.019 0.000 1.159 106 S CA -0.316 57.879 58.200 -0.009 0.000 0.815 106 S CB 1.155 64.350 63.200 -0.007 0.000 1.130 106 S HN 2.099 nan 8.310 nan 0.000 0.471 107 S N -0.031 115.657 115.700 -0.021 0.000 2.587 107 S HA 0.782 5.252 4.470 0.000 0.000 0.269 107 S C -0.355 174.230 174.600 -0.026 0.000 1.154 107 S CA -0.244 57.938 58.200 -0.030 0.000 0.824 107 S CB 0.761 63.940 63.200 -0.035 0.000 1.118 107 S HN 1.973 nan 8.310 nan 0.000 0.462 108 S N 1.255 116.936 115.700 -0.032 0.000 2.686 108 S HA 0.834 5.304 4.470 0.000 0.000 0.270 108 S C 0.682 175.264 174.600 -0.030 0.000 1.194 108 S CA -0.401 57.783 58.200 -0.027 0.000 0.990 108 S CB 0.277 63.460 63.200 -0.029 0.000 1.029 108 S HN 1.817 nan 8.310 nan 0.000 0.560 109 A N 1.458 124.262 122.820 -0.028 0.000 2.406 109 A HA 0.455 4.775 4.320 0.000 0.000 0.243 109 A C -2.076 175.486 177.584 -0.038 0.000 1.082 109 A CA -1.499 50.521 52.037 -0.029 0.000 0.786 109 A CB -0.686 18.298 19.000 -0.026 0.000 1.029 109 A HN 0.742 nan 8.150 nan 0.000 0.495 110 P HA 0.208 nan 4.420 nan 0.000 0.237 110 P C -0.993 176.276 177.300 -0.052 0.000 1.788 110 P CA 0.353 63.427 63.100 -0.043 0.000 1.061 110 P CB -0.381 31.298 31.700 -0.034 0.000 1.967 111 L N 3.176 124.359 121.223 -0.068 0.000 2.292 111 L HA 0.481 4.821 4.340 0.000 0.000 0.284 111 L C 0.748 177.535 176.870 -0.138 0.000 1.065 111 L CA -0.387 54.396 54.840 -0.096 0.000 0.806 111 L CB 0.900 42.896 42.059 -0.104 0.000 1.175 111 L HN 0.097 nan 8.230 nan 0.000 0.431 112 M N 2.249 121.766 119.600 -0.138 0.000 2.602 112 M HA 0.439 4.919 4.480 0.000 0.000 0.312 112 M C -0.496 175.706 176.300 -0.163 0.000 1.181 112 M CA -0.596 54.623 55.300 -0.134 0.000 0.910 112 M CB 2.012 34.579 32.600 -0.055 0.000 1.723 112 M HN 0.437 nan 8.290 nan 0.000 0.459 113 H N 0.729 119.781 119.070 -0.029 0.000 2.487 113 H HA 0.646 5.202 4.556 0.000 0.000 0.333 113 H C -0.553 174.705 175.328 -0.117 0.000 1.114 113 H CA -0.414 55.589 56.048 -0.076 0.000 1.310 113 H CB 1.327 30.993 29.762 -0.159 0.000 1.462 113 H HN 0.720 nan 8.280 nan 0.000 0.516 114 A N 3.942 126.768 122.820 0.009 0.000 2.310 114 A HA 0.263 4.583 4.320 0.000 0.000 0.304 114 A C -0.148 177.398 177.584 -0.065 0.000 1.231 114 A CA -0.778 51.244 52.037 -0.024 0.000 0.799 114 A CB 0.867 19.869 19.000 0.003 0.000 1.162 114 A HN 0.717 nan 8.150 nan 0.000 0.486 115 Q N 0.878 120.613 119.800 -0.107 0.000 2.259 115 Q HA 0.535 4.875 4.340 0.000 0.000 0.249 115 Q C -0.932 175.083 176.000 0.025 0.000 0.914 115 Q CA -0.442 55.322 55.803 -0.065 0.000 0.904 115 Q CB 2.222 30.910 28.738 -0.082 0.000 1.213 115 Q HN 0.472 nan 8.270 nan 0.000 0.428 116 V N 2.933 122.899 119.914 0.086 0.000 2.398 116 V HA 0.147 4.267 4.120 0.000 0.000 0.282 116 V C -0.420 175.726 176.094 0.087 0.000 1.014 116 V CA -0.705 61.636 62.300 0.069 0.000 0.838 116 V CB 1.386 33.248 31.823 0.065 0.000 1.018 116 V HN 0.709 nan 8.190 nan 0.000 0.432 117 Q N 5.008 124.846 119.800 0.063 0.000 2.286 117 Q HA 0.624 4.964 4.340 0.000 0.000 0.257 117 Q C -1.241 174.790 176.000 0.051 0.000 0.941 117 Q CA -0.244 55.598 55.803 0.064 0.000 0.912 117 Q CB 1.228 29.985 28.738 0.031 0.000 1.192 117 Q HN 0.739 nan 8.270 nan 0.000 0.410 118 I N 5.024 125.631 120.570 0.062 0.000 2.465 118 I HA 0.406 4.576 4.170 0.000 0.000 0.291 118 I C -0.097 176.048 176.117 0.045 0.000 1.014 118 I CA -0.936 60.393 61.300 0.047 0.000 1.093 118 I CB 1.733 39.762 38.000 0.048 0.000 1.267 118 I HN 0.553 nan 8.210 nan 0.000 0.431 119 V N 1.549 121.482 119.914 0.032 0.000 3.139 119 V HA 0.926 5.046 4.120 0.000 0.000 0.310 119 V C 0.748 176.855 176.094 0.022 0.000 1.260 119 V CA -0.113 62.203 62.300 0.028 0.000 1.064 119 V CB 1.136 32.971 31.823 0.019 0.000 1.160 119 V HN 1.020 nan 8.190 nan 0.000 0.470 120 G N 0.747 109.559 108.800 0.019 0.000 2.160 120 G HA2 -0.176 3.784 3.960 0.000 0.000 0.251 120 G HA3 -0.176 3.784 3.960 0.000 0.000 0.251 120 G C -0.224 174.686 174.900 0.016 0.000 1.008 120 G CA 0.722 45.831 45.100 0.015 0.000 0.724 120 G HN 1.773 nan 8.290 nan 0.000 0.514 121 I N -4.310 116.272 120.570 0.019 0.000 2.582 121 I HA 0.541 4.711 4.170 0.000 0.000 0.292 121 I C 0.630 176.757 176.117 0.018 0.000 1.066 121 I CA -1.397 59.914 61.300 0.017 0.000 1.053 121 I CB 1.784 39.795 38.000 0.018 0.000 1.241 121 I HN -0.184 nan 8.210 nan 0.000 0.421 122 Q N 2.844 122.652 119.800 0.014 0.000 2.403 122 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 122 Q C -0.375 175.632 176.000 0.012 0.000 0.932 122 Q CA 0.569 56.380 55.803 0.013 0.000 0.945 122 Q CB 0.114 28.858 28.738 0.010 0.000 1.045 122 Q HN 0.829 nan 8.270 nan 0.000 0.511 123 D N -1.251 119.156 120.400 0.012 0.000 2.441 123 D HA 0.201 4.841 4.640 0.000 0.000 0.287 123 D C -2.433 173.872 176.300 0.010 0.000 1.198 123 D CA -1.595 52.410 54.000 0.009 0.000 0.894 123 D CB 1.401 42.204 40.800 0.006 0.000 1.070 123 D HN -0.139 nan 8.370 nan 0.000 0.499 124 P HA 0.039 nan 4.420 nan 0.000 0.217 124 P C 1.798 179.100 177.300 0.002 0.000 1.154 124 P CA 0.430 63.539 63.100 0.015 0.000 0.841 124 P CB 0.446 32.162 31.700 0.028 0.000 0.788 125 L N -0.922 120.298 121.223 -0.004 0.000 2.275 125 L HA -0.105 4.235 4.340 0.000 0.000 0.215 125 L C 2.199 179.060 176.870 -0.015 0.000 1.119 125 L CA 1.302 56.133 54.840 -0.016 0.000 0.790 125 L CB -0.931 41.117 42.059 -0.018 0.000 0.919 125 L HN 0.047 nan 8.230 nan 0.000 0.443 126 N N 0.353 119.048 118.700 -0.009 0.000 2.368 126 N HA -0.036 4.704 4.740 0.000 0.000 0.178 126 N C 1.894 177.399 175.510 -0.008 0.000 1.021 126 N CA 1.040 54.085 53.050 -0.009 0.000 0.875 126 N CB 0.022 38.506 38.487 -0.005 0.000 1.020 126 N HN 0.152 nan 8.380 nan 0.000 0.433 127 A N 1.037 123.855 122.820 -0.004 0.000 1.978 127 A HA -0.176 4.144 4.320 0.000 0.000 0.220 127 A C 2.200 179.780 177.584 -0.007 0.000 1.170 127 A CA 1.501 53.538 52.037 -0.001 0.000 0.636 127 A CB -0.777 18.227 19.000 0.006 0.000 0.810 127 A HN 0.453 nan 8.150 nan 0.000 0.448 128 R N -0.254 120.238 120.500 -0.014 0.000 2.081 128 R HA -0.059 4.281 4.340 0.000 0.000 0.235 128 R C 1.812 178.094 176.300 -0.031 0.000 1.131 128 R CA 1.558 57.641 56.100 -0.028 0.000 0.960 128 R CB -0.359 29.914 30.300 -0.045 0.000 0.856 128 R HN 0.507 nan 8.270 nan 0.000 0.436 129 L N 0.295 121.503 121.223 -0.026 0.000 2.156 129 L HA -0.078 4.262 4.340 0.000 0.000 0.208 129 L C 2.339 179.199 176.870 -0.017 0.000 1.095 129 L CA 1.006 55.832 54.840 -0.024 0.000 0.770 129 L CB -0.295 41.752 42.059 -0.021 0.000 0.914 129 L HN 0.269 nan 8.230 nan 0.000 0.439 130 S N 0.289 115.981 115.700 -0.012 0.000 2.368 130 S HA -0.122 4.348 4.470 0.000 0.000 0.225 130 S C 1.987 176.583 174.600 -0.007 0.000 1.030 130 S CA 1.112 59.307 58.200 -0.008 0.000 0.999 130 S CB -0.164 63.033 63.200 -0.004 0.000 0.844 130 S HN 0.299 nan 8.310 nan 0.000 0.459 131 L N 0.921 122.139 121.223 -0.009 0.000 2.027 131 L HA -0.053 4.287 4.340 0.000 0.000 0.206 131 L C 2.200 179.064 176.870 -0.011 0.000 1.074 131 L CA 1.024 55.859 54.840 -0.007 0.000 0.745 131 L CB -0.544 41.512 42.059 -0.006 0.000 0.898 131 L HN 0.281 nan 8.230 nan 0.000 0.433 132 L N -0.404 120.807 121.223 -0.020 0.000 2.131 132 L HA -0.189 4.151 4.340 0.000 0.000 0.210 132 L C 2.756 179.616 176.870 -0.015 0.000 1.092 132 L CA 0.736 55.562 54.840 -0.023 0.000 0.759 132 L CB -0.441 41.598 42.059 -0.034 0.000 0.903 132 L HN 0.251 nan 8.230 nan 0.000 0.435 133 R N 1.239 121.731 120.500 -0.013 0.000 2.115 133 R HA -0.104 4.236 4.340 0.000 0.000 0.230 133 R C 1.449 177.745 176.300 -0.006 0.000 1.111 133 R CA 1.441 57.535 56.100 -0.009 0.000 0.976 133 R CB -0.116 30.179 30.300 -0.008 0.000 0.870 133 R HN 0.224 nan 8.270 nan 0.000 0.445 134 R N 0.504 121.001 120.500 -0.005 0.000 2.696 134 R HA 0.130 4.470 4.340 0.000 0.000 0.355 134 R C 1.020 177.320 176.300 -0.000 0.000 1.138 134 R CA 0.003 56.102 56.100 -0.002 0.000 1.059 134 R CB 0.424 30.724 30.300 -0.000 0.000 1.380 134 R HN 0.317 nan 8.270 nan 0.000 0.578 135 K N -0.094 120.304 120.400 -0.002 0.000 2.057 135 K HA -0.134 4.186 4.320 0.000 0.000 0.207 135 K C 0.564 177.166 176.600 0.003 0.000 1.049 135 K CA 1.500 57.788 56.287 0.001 0.000 0.931 135 K CB 0.033 32.531 32.500 -0.002 0.000 0.714 135 K HN -0.074 nan 8.250 nan 0.000 0.440 136 D N 1.253 121.654 120.400 0.001 0.000 2.149 136 D HA -0.183 4.457 4.640 0.000 0.000 0.198 136 D C 1.920 178.221 176.300 0.003 0.000 0.990 136 D CA 1.273 55.274 54.000 0.002 0.000 0.839 136 D CB -0.108 40.692 40.800 0.000 0.000 0.948 136 D HN 0.528 nan 8.370 nan 0.000 0.460 137 E N 0.206 120.408 120.200 0.002 0.000 2.072 137 E HA -0.133 4.217 4.350 0.000 0.000 0.191 137 E C 2.215 178.818 176.600 0.005 0.000 0.985 137 E CA 0.620 57.021 56.400 0.003 0.000 0.801 137 E CB -0.059 29.642 29.700 0.002 0.000 0.750 137 E HN 0.234 nan 8.360 nan 0.000 0.452 138 I N 0.906 121.480 120.570 0.006 0.000 2.202 138 I HA -0.269 3.901 4.170 0.000 0.000 0.242 138 I C 2.414 178.537 176.117 0.010 0.000 1.091 138 I CA 0.934 62.239 61.300 0.009 0.000 1.368 138 I CB -0.212 37.795 38.000 0.012 0.000 1.058 138 I HN 0.203 nan 8.210 nan 0.000 0.410 139 I N 0.587 121.163 120.570 0.009 0.000 2.264 139 I HA -0.280 3.890 4.170 0.000 0.000 0.248 139 I C 2.360 178.481 176.117 0.006 0.000 1.111 139 I CA 1.519 62.825 61.300 0.009 0.000 1.382 139 I CB -0.391 37.613 38.000 0.007 0.000 1.060 139 I HN 0.281 nan 8.210 nan 0.000 0.418 140 E N 0.409 120.612 120.200 0.005 0.000 2.107 140 E HA -0.218 4.132 4.350 0.000 0.000 0.191 140 E C 2.084 178.686 176.600 0.004 0.000 0.982 140 E CA 0.851 57.253 56.400 0.003 0.000 0.809 140 E CB -0.064 29.638 29.700 0.002 0.000 0.756 140 E HN 0.292 nan 8.360 nan 0.000 0.459 141 L N 0.897 122.123 121.223 0.005 0.000 2.093 141 L HA -0.061 4.279 4.340 0.000 0.000 0.208 141 L C 2.145 179.018 176.870 0.005 0.000 1.085 141 L CA 1.889 56.732 54.840 0.005 0.000 0.755 141 L CB -0.524 41.539 42.059 0.006 0.000 0.904 141 L HN 0.006 nan 8.230 nan 0.000 0.435 142 A N -0.545 122.279 122.820 0.006 0.000 1.930 142 A HA -0.159 4.161 4.320 0.000 0.000 0.217 142 A C 2.067 179.654 177.584 0.004 0.000 1.175 142 A CA 1.654 53.695 52.037 0.006 0.000 0.627 142 A CB -0.650 18.356 19.000 0.009 0.000 0.815 142 A HN 0.601 nan 8.150 nan 0.000 0.443 143 N N 0.065 118.766 118.700 0.003 0.000 2.250 143 N HA -0.121 4.619 4.740 0.000 0.000 0.181 143 N C 1.801 177.312 175.510 0.001 0.000 1.017 143 N CA 1.375 54.425 53.050 0.001 0.000 0.866 143 N CB -0.439 38.048 38.487 0.001 0.000 0.985 143 N HN 0.760 nan 8.380 nan 0.000 0.429 144 R N 0.852 121.353 120.500 0.001 0.000 2.293 144 R HA -0.005 4.335 4.340 0.000 0.000 0.219 144 R C 1.497 177.797 176.300 0.000 0.000 1.091 144 R CA 1.098 57.198 56.100 0.001 0.000 1.004 144 R CB -0.051 30.250 30.300 0.001 0.000 0.865 144 R HN -0.096 nan 8.270 nan 0.000 0.469 145 K N 1.124 121.525 120.400 0.001 0.000 2.418 145 K HA -0.010 4.310 4.320 0.000 0.000 0.195 145 K C -0.346 176.253 176.600 -0.001 0.000 1.035 145 K CA 0.646 56.933 56.287 0.000 0.000 1.003 145 K CB 0.383 32.883 32.500 0.001 0.000 0.793 145 K HN 0.143 nan 8.250 nan 0.000 0.494 146 D N 0.207 120.606 120.400 -0.001 0.000 2.586 146 D HA 0.071 4.711 4.640 0.000 0.000 0.254 146 D C 0.136 176.435 176.300 -0.002 0.000 1.248 146 D CA 0.026 54.025 54.000 -0.002 0.000 0.843 146 D CB 0.622 41.420 40.800 -0.003 0.000 1.332 146 D HN -0.050 nan 8.370 nan 0.000 0.523 147 Q N 0.726 120.525 119.800 -0.002 0.000 2.061 147 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 147 Q C 1.849 177.848 176.000 -0.002 0.000 0.984 147 Q CA 0.879 56.681 55.803 -0.002 0.000 0.846 147 Q CB 0.131 28.869 28.738 -0.001 0.000 0.902 147 Q HN 0.448 nan 8.270 nan 0.000 0.421 148 L N 0.870 122.092 121.223 -0.002 0.000 2.012 148 L HA -0.179 4.161 4.340 0.000 0.000 0.210 148 L C 2.256 179.124 176.870 -0.004 0.000 1.073 148 L CA 1.434 56.273 54.840 -0.003 0.000 0.748 148 L CB -1.025 41.032 42.059 -0.003 0.000 0.891 148 L HN 0.217 nan 8.230 nan 0.000 0.431 149 L N -0.011 121.209 121.223 -0.004 0.000 2.013 149 L HA -0.277 4.063 4.340 0.000 0.000 0.212 149 L C 2.146 179.013 176.870 -0.006 0.000 1.073 149 L CA 2.217 57.053 54.840 -0.006 0.000 0.753 149 L CB -1.065 40.990 42.059 -0.006 0.000 0.890 149 L HN 0.408 nan 8.230 nan 0.000 0.432 150 N N -0.684 118.013 118.700 -0.005 0.000 2.120 150 N HA -0.185 4.555 4.740 0.000 0.000 0.188 150 N C 1.936 177.443 175.510 -0.004 0.000 1.024 150 N CA 1.632 54.679 53.050 -0.004 0.000 0.852 150 N CB -0.338 38.147 38.487 -0.003 0.000 1.003 150 N HN 0.617 nan 8.380 nan 0.000 0.424 151 S N 0.113 115.811 115.700 -0.003 0.000 2.447 151 S HA -0.007 4.463 4.470 0.000 0.000 0.233 151 S C 1.621 176.218 174.600 -0.004 0.000 1.006 151 S CA 0.621 58.819 58.200 -0.003 0.000 0.957 151 S CB -0.399 62.800 63.200 -0.002 0.000 0.773 151 S HN 0.248 nan 8.310 nan 0.000 0.507 152 L N 0.864 122.085 121.223 -0.004 0.000 2.599 152 L HA 0.310 4.650 4.340 0.000 0.000 0.230 152 L C 1.801 178.668 176.870 -0.006 0.000 1.141 152 L CA 0.450 55.287 54.840 -0.005 0.000 0.877 152 L CB -0.406 41.650 42.059 -0.005 0.000 1.009 152 L HN 0.635 nan 8.230 nan 0.000 0.447 153 G N -0.639 108.158 108.800 -0.006 0.000 2.148 153 G HA2 -0.168 3.792 3.960 0.000 0.000 0.203 153 G HA3 -0.168 3.792 3.960 0.000 0.000 0.203 153 G C 0.328 175.223 174.900 -0.009 0.000 0.993 153 G CA -0.260 44.836 45.100 -0.007 0.000 0.661 153 G HN 0.489 nan 8.290 nan 0.000 0.518 154 G N -1.147 107.648 108.800 -0.009 0.000 3.122 154 G HA2 1.020 4.980 3.960 0.000 0.000 0.180 154 G HA3 1.020 4.980 3.960 0.000 0.000 0.180 154 G C 0.566 175.460 174.900 -0.009 0.000 1.279 154 G CA 0.444 45.538 45.100 -0.011 0.000 0.987 154 G HN 2.029 nan 8.290 nan 0.000 0.589 155 G N -2.797 105.997 108.800 -0.010 0.000 2.497 155 G HA2 0.223 4.183 3.960 0.000 0.000 0.686 155 G HA3 0.223 4.183 3.960 0.000 0.000 0.686 155 G C -0.119 174.777 174.900 -0.008 0.000 1.288 155 G CA -0.216 44.880 45.100 -0.008 0.000 0.899 155 G HN 1.578 nan 8.290 nan 0.000 0.608 156 C N 1.589 120.887 119.300 -0.004 0.000 2.638 156 C HA 0.503 4.963 4.460 0.000 0.000 0.410 156 C C 1.985 176.975 174.990 -0.000 0.000 1.404 156 C CA 0.088 59.105 59.018 -0.000 0.000 1.651 156 C CB -0.422 27.321 27.740 0.006 0.000 2.495 156 C HN 0.689 nan 8.230 nan 0.000 0.606 157 R N 2.451 122.951 120.500 -0.001 0.000 2.254 157 R HA 0.264 4.604 4.340 0.000 0.000 0.193 157 R C 0.013 176.316 176.300 0.005 0.000 0.929 157 R CA 0.327 56.427 56.100 -0.001 0.000 1.038 157 R CB 0.079 30.375 30.300 -0.007 0.000 1.009 157 R HN 0.886 nan 8.270 nan 0.000 0.512 158 D N -1.274 119.133 120.400 0.013 0.000 2.827 158 D HA 0.393 5.033 4.640 0.000 0.000 0.336 158 D C -1.545 174.777 176.300 0.036 0.000 1.374 158 D CA -0.506 53.506 54.000 0.020 0.000 0.794 158 D CB 1.008 41.820 40.800 0.019 0.000 1.364 158 D HN -0.144 nan 8.370 nan 0.000 0.464 159 I N 0.447 121.039 120.570 0.036 0.000 2.802 159 I HA 0.399 4.569 4.170 0.000 0.000 0.298 159 I C -0.729 175.405 176.117 0.027 0.000 1.176 159 I CA -0.679 60.653 61.300 0.053 0.000 1.025 159 I CB 2.381 40.404 38.000 0.038 0.000 1.243 159 I HN 0.237 nan 8.210 nan 0.000 0.424 160 E N 3.644 123.865 120.200 0.036 0.000 2.277 160 E HA 0.751 5.101 4.350 0.000 0.000 0.266 160 E C -1.563 174.902 176.600 -0.226 0.000 0.901 160 E CA -0.926 55.407 56.400 -0.111 0.000 0.782 160 E CB 3.393 33.042 29.700 -0.085 0.000 1.228 160 E HN 0.180 nan 8.360 nan 0.000 0.424 161 V N 1.887 121.533 119.914 -0.446 0.000 2.623 161 V HA 0.352 4.472 4.120 0.000 0.000 0.304 161 V C -1.173 174.543 176.094 -0.629 0.000 1.054 161 V CA -0.859 61.213 62.300 -0.380 0.000 0.882 161 V CB 1.458 33.182 31.823 -0.165 0.000 1.002 161 V HN 0.673 nan 8.190 nan 0.000 0.424 162 H N 1.050 120.046 119.070 -0.124 0.000 2.679 162 H HA 0.835 5.391 4.556 0.000 0.000 0.367 162 H C -0.024 175.196 175.328 -0.179 0.000 1.162 162 H CA -0.584 55.342 56.048 -0.205 0.000 1.181 162 H CB 2.179 31.773 29.762 -0.280 0.000 1.693 162 H HN 0.759 nan 8.280 nan 0.000 0.538 163 T N -0.929 113.494 114.554 -0.220 0.000 2.893 163 T HA 0.587 4.937 4.350 0.000 0.000 0.291 163 T C -1.042 173.385 174.700 -0.456 0.000 1.028 163 T CA -0.876 61.122 62.100 -0.170 0.000 0.995 163 T CB 1.010 69.829 68.868 -0.082 0.000 1.051 163 T HN 0.375 nan 8.240 nan 0.000 0.470 164 F N 1.219 121.184 119.950 0.025 0.000 2.622 164 F HA 0.598 5.125 4.527 0.000 0.000 0.338 164 F C 1.375 177.182 175.800 0.012 0.000 1.334 164 F CA -1.192 56.817 58.000 0.016 0.000 1.179 164 F CB 0.485 39.493 39.000 0.015 0.000 1.471 164 F HN 0.880 nan 8.300 nan 0.000 0.576 165 A N -0.364 122.514 122.820 0.097 0.000 2.076 165 A HA -0.139 4.181 4.320 0.000 0.000 0.220 165 A C 0.844 178.471 177.584 0.071 0.000 1.160 165 A CA 1.449 53.526 52.037 0.068 0.000 0.653 165 A CB -0.167 18.849 19.000 0.026 0.000 0.801 165 A HN 0.494 nan 8.150 nan 0.000 0.455 166 D N 0.089 120.541 120.400 0.088 0.000 2.440 166 D HA 0.380 5.020 4.640 0.000 0.000 0.252 166 D C -0.869 175.479 176.300 0.079 0.000 1.180 166 D CA 0.318 54.359 54.000 0.068 0.000 0.894 166 D CB 1.012 41.841 40.800 0.048 0.000 1.111 166 D HN 0.269 nan 8.370 nan 0.000 0.544 167 T N 0.469 115.059 114.554 0.060 0.000 2.883 167 T HA 0.495 4.845 4.350 0.000 0.000 0.301 167 T C -1.953 172.759 174.700 0.020 0.000 1.158 167 T CA -1.325 60.798 62.100 0.039 0.000 1.007 167 T CB 2.061 70.944 68.868 0.026 0.000 1.186 167 T HN 0.002 nan 8.240 nan 0.000 0.499 168 P HA -0.071 nan 4.420 nan 0.000 0.222 168 P C 0.691 177.992 177.300 0.002 0.000 1.142 168 P CA 0.778 63.880 63.100 0.004 0.000 0.788 168 P CB 0.186 31.884 31.700 -0.003 0.000 0.767 169 R N -0.376 120.125 120.500 0.001 0.000 2.507 169 R HA 0.406 4.746 4.340 0.000 0.000 0.298 169 R C 1.188 177.494 176.300 0.010 0.000 0.999 169 R CA 0.453 56.554 56.100 0.001 0.000 1.082 169 R CB 0.118 30.413 30.300 -0.008 0.000 1.246 169 R HN 0.252 nan 8.270 nan 0.000 0.553 170 G N 2.251 111.062 108.800 0.017 0.000 2.655 170 G HA2 -0.180 3.780 3.960 0.000 0.000 0.680 170 G HA3 -0.180 3.780 3.960 0.000 0.000 0.680 170 G C -2.877 172.047 174.900 0.041 0.000 1.302 170 G CA -1.098 44.017 45.100 0.025 0.000 0.872 170 G HN -0.018 nan 8.290 nan 0.000 0.540 171 P HA 0.383 nan 4.420 nan 0.000 0.271 171 P C -0.305 177.043 177.300 0.079 0.000 1.216 171 P CA 0.313 63.453 63.100 0.067 0.000 0.771 171 P CB 0.659 32.388 31.700 0.049 0.000 0.864 172 M N 2.963 122.641 119.600 0.130 0.000 2.457 172 M HA 0.471 4.951 4.480 0.000 0.000 0.300 172 M C -0.482 175.938 176.300 0.201 0.000 1.141 172 M CA -0.972 54.414 55.300 0.144 0.000 0.901 172 M CB 2.952 35.629 32.600 0.129 0.000 1.687 172 M HN 0.256 nan 8.290 nan 0.000 0.449 173 L N 2.951 124.267 121.223 0.154 0.000 2.341 173 L HA 0.794 5.134 4.340 0.000 0.000 0.278 173 L C -1.636 175.339 176.870 0.175 0.000 1.005 173 L CA -0.727 54.199 54.840 0.144 0.000 0.818 173 L CB 1.612 43.717 42.059 0.076 0.000 1.259 173 L HN 0.527 nan 8.230 nan 0.000 0.418 174 V N 4.815 124.863 119.914 0.225 0.000 2.409 174 V HA 0.638 4.758 4.120 0.000 0.000 0.290 174 V C 0.188 176.423 176.094 0.234 0.000 1.017 174 V CA -0.474 61.984 62.300 0.263 0.000 0.841 174 V CB 1.370 33.440 31.823 0.412 0.000 1.003 174 V HN 0.877 nan 8.190 nan 0.000 0.426 175 A N 3.696 126.642 122.820 0.210 0.000 2.310 175 A HA 0.803 5.123 4.320 0.000 0.000 0.299 175 A C -0.733 177.075 177.584 0.374 0.000 1.147 175 A CA -0.308 51.841 52.037 0.187 0.000 0.818 175 A CB 0.381 19.445 19.000 0.106 0.000 1.096 175 A HN 0.871 nan 8.150 nan 0.000 0.495 176 H N 1.171 120.305 119.070 0.106 0.000 2.589 176 H HA 0.476 5.032 4.556 0.000 0.000 0.335 176 H C -0.687 174.713 175.328 0.120 0.000 1.019 176 H CA -0.529 55.613 56.048 0.157 0.000 1.213 176 H CB 1.120 31.041 29.762 0.265 0.000 1.472 176 H HN 0.522 nan 8.280 nan 0.000 0.508 177 L N 4.232 125.559 121.223 0.174 0.000 2.292 177 L HA 0.289 4.629 4.340 0.000 0.000 0.284 177 L C -0.172 176.753 176.870 0.091 0.000 1.065 177 L CA -0.657 54.245 54.840 0.103 0.000 0.806 177 L CB 0.882 42.974 42.059 0.056 0.000 1.175 177 L HN 0.447 nan 8.230 nan 0.000 0.431 178 I N 4.685 125.292 120.570 0.061 0.000 2.307 178 I HA 0.306 4.476 4.170 0.000 0.000 0.289 178 I C -0.043 176.062 176.117 -0.019 0.000 1.021 178 I CA -0.347 60.953 61.300 -0.000 0.000 1.224 178 I CB 1.296 39.299 38.000 0.005 0.000 1.376 178 I HN 0.180 nan 8.210 nan 0.000 0.470 179 V N 5.201 125.090 119.914 -0.042 0.000 2.540 179 V HA 0.316 4.436 4.120 0.000 0.000 0.302 179 V C 0.003 176.072 176.094 -0.041 0.000 1.035 179 V CA -0.842 61.439 62.300 -0.031 0.000 0.873 179 V CB 2.507 34.318 31.823 -0.021 0.000 0.992 179 V HN 0.613 nan 8.190 nan 0.000 0.428 180 D N 3.525 123.907 120.400 -0.031 0.000 2.316 180 D HA 0.205 4.845 4.640 0.000 0.000 0.245 180 D C 0.658 176.943 176.300 -0.025 0.000 1.171 180 D CA -0.090 53.892 54.000 -0.030 0.000 0.856 180 D CB 2.007 42.793 40.800 -0.024 0.000 1.090 180 D HN 0.484 nan 8.370 nan 0.000 0.476 181 V N 1.853 121.750 119.914 -0.028 0.000 3.578 181 V HA 0.313 4.433 4.120 0.000 0.000 0.290 181 V C 1.179 177.262 176.094 -0.019 0.000 1.376 181 V CA -0.383 61.904 62.300 -0.022 0.000 1.083 181 V CB -0.250 31.558 31.823 -0.024 0.000 0.911 181 V HN 0.521 nan 8.190 nan 0.000 0.433 182 R N 0.752 121.240 120.500 -0.021 0.000 3.878 182 R HA -0.222 4.118 4.340 0.000 0.000 0.446 182 R C 0.356 176.645 176.300 -0.018 0.000 0.241 182 R CA 1.622 57.711 56.100 -0.018 0.000 1.411 182 R CB -1.911 28.381 30.300 -0.014 0.000 1.019 182 R HN 0.528 nan 8.270 nan 0.000 0.555 183 D N 2.175 122.566 120.400 -0.014 0.000 2.490 183 D HA 0.288 4.928 4.640 0.000 0.000 0.255 183 D C 0.101 176.393 176.300 -0.012 0.000 1.248 183 D CA 0.850 54.842 54.000 -0.014 0.000 0.887 183 D CB -0.375 40.419 40.800 -0.010 0.000 0.978 183 D HN 0.457 nan 8.370 nan 0.000 0.491 184 A N 0.074 122.885 122.820 -0.014 0.000 2.384 184 A HA 0.386 4.706 4.320 0.000 0.000 0.312 184 A C 1.067 178.641 177.584 -0.017 0.000 1.113 184 A CA -0.587 51.442 52.037 -0.013 0.000 0.779 184 A CB 1.806 20.799 19.000 -0.012 0.000 1.307 184 A HN 0.008 nan 8.150 nan 0.000 0.436 185 M N 0.613 120.203 119.600 -0.016 0.000 2.117 185 M HA 0.020 4.500 4.480 0.000 0.000 0.262 185 M C 1.332 177.620 176.300 -0.021 0.000 1.065 185 M CA 2.896 58.184 55.300 -0.019 0.000 1.114 185 M CB -0.442 32.147 32.600 -0.018 0.000 1.361 185 M HN 1.663 nan 8.290 nan 0.000 0.408 186 G N -1.951 106.838 108.800 -0.019 0.000 2.316 186 G HA2 -0.189 3.771 3.960 0.000 0.000 0.203 186 G HA3 -0.189 3.771 3.960 0.000 0.000 0.203 186 G C 1.089 175.978 174.900 -0.018 0.000 0.999 186 G CA 0.748 45.836 45.100 -0.020 0.000 0.649 186 G HN 0.694 nan 8.290 nan 0.000 0.489 187 A N 1.423 124.231 122.820 -0.020 0.000 1.859 187 A HA -0.168 4.152 4.320 0.000 0.000 0.218 187 A C 1.965 179.539 177.584 -0.018 0.000 1.242 187 A CA 2.701 54.725 52.037 -0.021 0.000 0.661 187 A CB -1.064 17.920 19.000 -0.026 0.000 0.842 187 A HN 0.686 nan 8.150 nan 0.000 0.455 188 N N -1.136 117.554 118.700 -0.017 0.000 2.104 188 N HA -0.103 4.637 4.740 0.000 0.000 0.190 188 N C 1.759 177.263 175.510 -0.011 0.000 1.024 188 N CA 1.830 54.872 53.050 -0.014 0.000 0.853 188 N CB -0.374 38.106 38.487 -0.012 0.000 1.008 188 N HN 0.553 nan 8.380 nan 0.000 0.424 189 T N 0.527 115.074 114.554 -0.011 0.000 2.622 189 T HA -0.157 4.193 4.350 0.000 0.000 0.266 189 T C 2.273 176.968 174.700 -0.009 0.000 1.047 189 T CA 1.761 63.855 62.100 -0.010 0.000 1.159 189 T CB -0.551 68.310 68.868 -0.011 0.000 0.863 189 T HN 0.256 nan 8.240 nan 0.000 0.422 190 V N 1.295 121.202 119.914 -0.011 0.000 2.427 190 V HA -0.112 4.008 4.120 0.000 0.000 0.248 190 V C 2.077 178.167 176.094 -0.007 0.000 1.051 190 V CA 1.614 63.909 62.300 -0.008 0.000 1.048 190 V CB -0.850 30.966 31.823 -0.010 0.000 0.666 190 V HN 0.277 nan 8.190 nan 0.000 0.456 191 N N 1.016 119.710 118.700 -0.009 0.000 2.223 191 N HA -0.115 4.625 4.740 0.000 0.000 0.185 191 N C 1.883 177.389 175.510 -0.005 0.000 1.016 191 N CA 2.066 55.111 53.050 -0.009 0.000 0.863 191 N CB -0.760 37.720 38.487 -0.012 0.000 0.983 191 N HN 0.613 nan 8.380 nan 0.000 0.429 192 T N 1.335 115.885 114.554 -0.005 0.000 2.777 192 T HA 0.009 4.359 4.350 0.000 0.000 0.266 192 T C 2.034 176.734 174.700 -0.000 0.000 1.040 192 T CA 0.925 63.023 62.100 -0.003 0.000 1.141 192 T CB -0.075 68.790 68.868 -0.004 0.000 0.868 192 T HN 0.216 nan 8.240 nan 0.000 0.444 193 M N 0.919 120.519 119.600 0.001 0.000 2.229 193 M HA 0.024 4.504 4.480 0.000 0.000 0.264 193 M C 2.807 179.112 176.300 0.008 0.000 1.063 193 M CA 1.235 56.538 55.300 0.004 0.000 1.114 193 M CB -0.453 32.149 32.600 0.005 0.000 1.387 193 M HN 0.283 nan 8.290 nan 0.000 0.420 194 A N 0.427 123.252 122.820 0.007 0.000 1.902 194 A HA -0.150 4.170 4.320 0.000 0.000 0.217 194 A C 2.070 179.660 177.584 0.010 0.000 1.181 194 A CA 1.467 53.511 52.037 0.012 0.000 0.623 194 A CB -0.495 18.510 19.000 0.008 0.000 0.818 194 A HN 0.398 nan 8.150 nan 0.000 0.443 195 E N -0.054 120.150 120.200 0.005 0.000 2.077 195 E HA -0.153 4.197 4.350 0.000 0.000 0.193 195 E C 2.354 178.957 176.600 0.006 0.000 0.989 195 E CA 1.245 57.648 56.400 0.004 0.000 0.800 195 E CB -0.577 29.123 29.700 0.001 0.000 0.746 195 E HN 0.579 nan 8.360 nan 0.000 0.452 196 A N 0.953 123.776 122.820 0.005 0.000 1.972 196 A HA -0.113 4.207 4.320 0.000 0.000 0.219 196 A C 2.462 180.051 177.584 0.008 0.000 1.169 196 A CA 1.277 53.317 52.037 0.005 0.000 0.635 196 A CB -0.313 18.690 19.000 0.004 0.000 0.810 196 A HN 0.134 nan 8.150 nan 0.000 0.446 197 V N -0.764 119.156 119.914 0.011 0.000 3.354 197 V HA 0.001 4.121 4.120 0.000 0.000 0.258 197 V C 2.800 178.903 176.094 0.015 0.000 1.159 197 V CA 0.917 63.225 62.300 0.013 0.000 1.125 197 V CB -0.647 31.187 31.823 0.018 0.000 0.774 197 V HN 0.590 nan 8.190 nan 0.000 0.464 198 A N 1.214 124.042 122.820 0.015 0.000 1.903 198 A HA -0.193 4.127 4.320 0.000 0.000 0.219 198 A C 0.482 178.074 177.584 0.013 0.000 1.191 198 A CA 2.390 54.436 52.037 0.015 0.000 0.638 198 A CB -1.877 17.131 19.000 0.013 0.000 0.823 198 A HN 0.517 nan 8.150 nan 0.000 0.451 199 P HA -0.147 nan 4.420 nan 0.000 0.215 199 P C 1.708 179.013 177.300 0.009 0.000 1.157 199 P CA 1.041 64.147 63.100 0.008 0.000 0.868 199 P CB -0.112 31.592 31.700 0.007 0.000 0.788 200 L N -1.333 119.895 121.223 0.009 0.000 2.079 200 L HA -0.137 4.203 4.340 0.000 0.000 0.210 200 L C 2.235 179.111 176.870 0.010 0.000 1.081 200 L CA 1.958 56.803 54.840 0.009 0.000 0.752 200 L CB -1.189 40.875 42.059 0.008 0.000 0.896 200 L HN -0.089 nan 8.230 nan 0.000 0.433 201 M N -1.226 118.382 119.600 0.014 0.000 2.175 201 M HA -0.195 4.285 4.480 0.000 0.000 0.264 201 M C 2.121 178.430 176.300 0.015 0.000 1.063 201 M CA 1.626 56.935 55.300 0.016 0.000 1.119 201 M CB -0.437 32.177 32.600 0.023 0.000 1.377 201 M HN 0.312 nan 8.290 nan 0.000 0.415 202 E N 0.461 120.669 120.200 0.014 0.000 2.077 202 E HA -0.152 4.198 4.350 0.000 0.000 0.193 202 E C 2.112 178.718 176.600 0.010 0.000 0.989 202 E CA 1.221 57.629 56.400 0.013 0.000 0.800 202 E CB -0.072 29.635 29.700 0.011 0.000 0.746 202 E HN 0.498 nan 8.360 nan 0.000 0.452 203 A N 1.046 123.871 122.820 0.008 0.000 1.902 203 A HA -0.158 4.162 4.320 0.000 0.000 0.217 203 A C 2.117 179.705 177.584 0.006 0.000 1.181 203 A CA 1.026 53.067 52.037 0.007 0.000 0.623 203 A CB -0.471 18.532 19.000 0.006 0.000 0.818 203 A HN 0.138 nan 8.150 nan 0.000 0.443 204 I N -0.099 120.475 120.570 0.007 0.000 2.286 204 I HA -0.179 3.991 4.170 0.000 0.000 0.245 204 I C 2.750 178.871 176.117 0.006 0.000 1.104 204 I CA 1.814 63.117 61.300 0.006 0.000 1.397 204 I CB -0.344 37.659 38.000 0.006 0.000 1.072 204 I HN 0.550 nan 8.210 nan 0.000 0.417 205 T N -2.553 112.006 114.554 0.009 0.000 3.044 205 T HA 0.208 4.558 4.350 0.000 0.000 0.255 205 T C 1.677 176.383 174.700 0.010 0.000 1.073 205 T CA 0.652 62.757 62.100 0.010 0.000 1.125 205 T CB 0.414 69.291 68.868 0.014 0.000 0.908 205 T HN 0.489 nan 8.240 nan 0.000 0.480 206 G N 0.734 109.540 108.800 0.010 0.000 2.159 206 G HA2 -0.034 3.926 3.960 0.000 0.000 0.256 206 G HA3 -0.034 3.926 3.960 0.000 0.000 0.256 206 G C 0.425 175.331 174.900 0.011 0.000 0.977 206 G CA 0.051 45.157 45.100 0.009 0.000 0.652 206 G HN 1.049 nan 8.290 nan 0.000 0.531 207 G N -1.280 107.528 108.800 0.013 0.000 2.613 207 G HA2 0.621 4.581 3.960 0.000 0.000 0.303 207 G HA3 0.621 4.581 3.960 0.000 0.000 0.303 207 G C -0.328 174.581 174.900 0.015 0.000 1.312 207 G CA 0.101 45.211 45.100 0.016 0.000 1.036 207 G HN 0.554 nan 8.290 nan 0.000 0.513 208 Q N -0.211 119.598 119.800 0.016 0.000 2.325 208 Q HA 0.479 4.819 4.340 0.000 0.000 0.262 208 Q C -0.753 175.257 176.000 0.016 0.000 0.968 208 Q CA -0.580 55.231 55.803 0.014 0.000 0.877 208 Q CB 1.691 30.435 28.738 0.010 0.000 1.253 208 Q HN 0.263 nan 8.270 nan 0.000 0.448 209 V N 5.214 125.137 119.914 0.016 0.000 2.637 209 V HA 0.098 4.218 4.120 0.000 0.000 0.296 209 V C 0.964 177.066 176.094 0.013 0.000 1.046 209 V CA 0.158 62.468 62.300 0.018 0.000 1.066 209 V CB 1.029 32.862 31.823 0.017 0.000 0.968 209 V HN 0.864 nan 8.190 nan 0.000 0.483 210 R N 2.940 123.447 120.500 0.013 0.000 1.904 210 R HA 0.459 4.799 4.340 0.000 0.000 0.178 210 R C 0.143 176.444 176.300 0.003 0.000 1.718 210 R CA 0.128 56.232 56.100 0.005 0.000 1.331 210 R CB -0.043 30.258 30.300 0.002 0.000 1.089 210 R HN 0.469 nan 8.270 nan 0.000 0.479 211 L N 1.664 122.888 121.223 0.002 0.000 2.387 211 L HA 0.470 4.810 4.340 0.000 0.000 0.266 211 L C -0.358 176.514 176.870 0.004 0.000 1.059 211 L CA -0.565 54.274 54.840 -0.002 0.000 0.801 211 L CB 0.840 42.893 42.059 -0.010 0.000 1.223 211 L HN 0.143 nan 8.230 nan 0.000 0.456 212 R N 1.932 122.432 120.500 -0.001 0.000 2.695 212 R HA 0.599 4.939 4.340 0.000 0.000 0.288 212 R C -1.578 174.718 176.300 -0.008 0.000 1.344 212 R CA -0.224 55.876 56.100 0.001 0.000 1.005 212 R CB 1.670 31.972 30.300 0.004 0.000 1.233 212 R HN 0.467 nan 8.270 nan 0.000 0.442 213 I N 1.917 122.479 120.570 -0.014 0.000 2.882 213 I HA 0.345 4.515 4.170 0.000 0.000 0.298 213 I C -1.265 174.833 176.117 -0.032 0.000 1.462 213 I CA -1.160 60.127 61.300 -0.022 0.000 1.000 213 I CB 1.907 39.893 38.000 -0.024 0.000 1.340 213 I HN 0.551 nan 8.210 nan 0.000 0.462 214 L N 3.027 124.233 121.223 -0.028 0.000 2.474 214 L HA 0.627 4.967 4.340 0.000 0.000 0.259 214 L C -0.184 176.664 176.870 -0.036 0.000 1.232 214 L CA 0.024 54.848 54.840 -0.027 0.000 0.821 214 L CB 0.793 42.842 42.059 -0.016 0.000 1.108 214 L HN 0.691 nan 8.230 nan 0.000 0.495 215 S N 0.297 115.983 115.700 -0.025 0.000 2.473 215 S HA 0.361 4.831 4.470 0.000 0.000 0.307 215 S C 0.425 175.037 174.600 0.019 0.000 1.094 215 S CA -0.850 57.333 58.200 -0.027 0.000 1.070 215 S CB 1.027 64.174 63.200 -0.088 0.000 1.019 215 S HN 0.819 nan 8.310 nan 0.000 0.480 216 N N 2.640 121.347 118.700 0.012 0.000 2.515 216 N HA 0.009 4.749 4.740 0.000 0.000 0.185 216 N C 0.208 175.749 175.510 0.050 0.000 1.109 216 N CA 0.239 53.303 53.050 0.024 0.000 0.903 216 N CB -0.152 38.342 38.487 0.011 0.000 0.969 216 N HN 0.521 nan 8.380 nan 0.000 0.450 217 L N 1.604 122.865 121.223 0.063 0.000 2.423 217 L HA 0.296 4.636 4.340 0.000 0.000 0.249 217 L C 0.240 177.202 176.870 0.155 0.000 1.276 217 L CA -0.675 54.224 54.840 0.098 0.000 1.199 217 L CB -0.604 41.503 42.059 0.080 0.000 1.407 217 L HN -0.121 nan 8.230 nan 0.000 0.410 218 A N 2.194 125.088 122.820 0.123 0.000 3.051 218 A HA 0.164 4.484 4.320 0.000 0.000 0.257 218 A C 0.997 178.628 177.584 0.079 0.000 1.785 218 A CA 0.061 52.173 52.037 0.125 0.000 1.420 218 A CB -0.969 18.049 19.000 0.031 0.000 1.063 218 A HN 0.745 nan 8.150 nan 0.000 0.630 219 D N -0.257 120.256 120.400 0.189 0.000 2.378 219 D HA -0.079 4.561 4.640 0.000 0.000 0.227 219 D C 0.806 177.169 176.300 0.104 0.000 1.012 219 D CA 0.450 54.540 54.000 0.150 0.000 0.905 219 D CB -0.184 40.811 40.800 0.326 0.000 0.895 219 D HN 0.527 nan 8.370 nan 0.000 0.532 220 L N -1.041 120.214 121.223 0.053 0.000 2.693 220 L HA 0.270 4.610 4.340 0.000 0.000 0.235 220 L C 1.201 178.037 176.870 -0.056 0.000 1.127 220 L CA -0.276 54.553 54.840 -0.019 0.000 0.914 220 L CB 0.284 42.275 42.059 -0.114 0.000 1.193 220 L HN -0.119 nan 8.230 nan 0.000 0.502 221 R N 1.399 121.861 120.500 -0.064 0.000 2.724 221 R HA 0.412 4.752 4.340 0.000 0.000 0.284 221 R C -0.990 175.253 176.300 -0.094 0.000 1.481 221 R CA -0.280 55.776 56.100 -0.072 0.000 1.652 221 R CB 0.254 30.514 30.300 -0.067 0.000 1.175 221 R HN 0.139 nan 8.270 nan 0.000 0.613 222 L N 1.626 122.792 121.223 -0.095 0.000 2.343 222 L HA 0.714 5.054 4.340 0.000 0.000 0.275 222 L C 0.060 176.875 176.870 -0.092 0.000 1.056 222 L CA -0.863 53.901 54.840 -0.127 0.000 0.804 222 L CB 1.777 43.764 42.059 -0.119 0.000 1.203 222 L HN 0.402 nan 8.230 nan 0.000 0.440 223 A N 2.938 125.698 122.820 -0.100 0.000 2.401 223 A HA 0.884 5.204 4.320 0.000 0.000 0.310 223 A C -0.843 176.701 177.584 -0.067 0.000 1.075 223 A CA -0.708 51.286 52.037 -0.073 0.000 0.746 223 A CB 1.436 20.392 19.000 -0.074 0.000 1.277 223 A HN 0.803 nan 8.150 nan 0.000 0.425 224 R N 0.277 120.749 120.500 -0.046 0.000 2.686 224 R HA 0.790 5.130 4.340 0.000 0.000 0.283 224 R C -0.812 175.477 176.300 -0.018 0.000 0.978 224 R CA -0.565 55.514 56.100 -0.035 0.000 0.897 224 R CB 2.505 32.788 30.300 -0.028 0.000 1.192 224 R HN 0.971 nan 8.270 nan 0.000 0.457 225 A N 1.973 124.786 122.820 -0.012 0.000 2.475 225 A HA 0.574 4.894 4.320 0.000 0.000 0.301 225 A C -1.341 176.260 177.584 0.028 0.000 1.059 225 A CA -0.730 51.328 52.037 0.035 0.000 0.710 225 A CB 2.028 21.056 19.000 0.047 0.000 1.288 225 A HN 0.657 nan 8.150 nan 0.000 0.408 226 Q N -0.182 119.662 119.800 0.073 0.000 2.423 226 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 226 Q C -1.478 174.536 176.000 0.023 0.000 1.097 226 Q CA -0.836 54.967 55.803 0.000 0.000 0.809 226 Q CB 2.886 31.606 28.738 -0.030 0.000 1.391 226 Q HN 0.723 nan 8.270 nan 0.000 0.428 227 V N 1.037 120.903 119.914 -0.079 0.000 3.087 227 V HA 0.705 4.825 4.120 0.000 0.000 0.306 227 V C -1.853 174.171 176.094 -0.117 0.000 1.187 227 V CA -0.583 61.610 62.300 -0.179 0.000 0.999 227 V CB 2.505 34.230 31.823 -0.164 0.000 1.049 227 V HN 0.775 nan 8.190 nan 0.000 0.431 228 R N 4.843 125.257 120.500 -0.145 0.000 2.574 228 R HA 0.735 5.075 4.340 0.000 0.000 0.288 228 R C -2.008 174.223 176.300 -0.115 0.000 1.004 228 R CA -0.594 55.460 56.100 -0.075 0.000 0.895 228 R CB 1.704 31.966 30.300 -0.063 0.000 1.191 228 R HN 0.653 nan 8.270 nan 0.000 0.444 229 I N 3.271 123.798 120.570 -0.073 0.000 2.582 229 I HA 0.277 4.447 4.170 0.000 0.000 0.292 229 I C 0.276 176.293 176.117 -0.166 0.000 1.066 229 I CA -0.620 60.606 61.300 -0.124 0.000 1.053 229 I CB 1.927 39.880 38.000 -0.079 0.000 1.241 229 I HN 0.794 nan 8.210 nan 0.000 0.421 230 T N 2.246 116.650 114.554 -0.249 0.000 2.934 230 T HA 0.456 4.806 4.350 0.000 0.000 0.283 230 T C -1.684 172.962 174.700 -0.090 0.000 1.005 230 T CA -1.780 60.153 62.100 -0.279 0.000 1.041 230 T CB 1.958 70.576 68.868 -0.415 0.000 1.042 230 T HN 0.426 nan 8.240 nan 0.000 0.505 231 P HA -0.189 nan 4.420 nan 0.000 0.216 231 P C 1.418 178.719 177.300 0.002 0.000 1.150 231 P CA 1.198 64.308 63.100 0.017 0.000 0.837 231 P CB 0.211 31.944 31.700 0.055 0.000 0.786 232 Q N 0.777 120.575 119.800 -0.005 0.000 2.181 232 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 232 Q C 2.338 178.330 176.000 -0.013 0.000 0.980 232 Q CA 1.830 57.631 55.803 -0.004 0.000 0.862 232 Q CB -0.927 27.806 28.738 -0.007 0.000 0.905 232 Q HN 0.352 nan 8.270 nan 0.000 0.429 233 Q N -0.942 118.834 119.800 -0.041 0.000 2.311 233 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 233 Q C 1.277 177.254 176.000 -0.038 0.000 0.954 233 Q CA 0.763 56.537 55.803 -0.048 0.000 0.885 233 Q CB 0.255 28.937 28.738 -0.094 0.000 0.963 233 Q HN 0.380 nan 8.270 nan 0.000 0.471 234 L N 0.374 121.577 121.223 -0.033 0.000 2.640 234 L HA 0.157 4.497 4.340 0.000 0.000 0.230 234 L C 0.652 177.536 176.870 0.024 0.000 1.123 234 L CA -0.213 54.612 54.840 -0.024 0.000 0.900 234 L CB 0.288 42.318 42.059 -0.049 0.000 1.146 234 L HN 0.143 nan 8.230 nan 0.000 0.484 235 E N 1.685 121.906 120.200 0.035 0.000 2.376 235 E HA 0.083 4.433 4.350 0.000 0.000 0.266 235 E C 0.033 176.680 176.600 0.077 0.000 1.009 235 E CA -0.012 56.425 56.400 0.061 0.000 0.902 235 E CB 0.788 30.515 29.700 0.045 0.000 0.972 235 E HN 0.167 nan 8.360 nan 0.000 0.439 236 T N 0.596 115.216 114.554 0.111 0.000 2.841 236 T HA 0.589 4.939 4.350 0.000 0.000 0.276 236 T C 0.935 175.672 174.700 0.061 0.000 1.003 236 T CA -0.178 61.987 62.100 0.109 0.000 0.995 236 T CB 1.309 70.288 68.868 0.186 0.000 1.260 236 T HN 0.383 nan 8.240 nan 0.000 0.581 237 A N -0.039 122.800 122.820 0.032 0.000 2.014 237 A HA 0.105 4.425 4.320 0.000 0.000 0.218 237 A C 1.876 179.409 177.584 -0.085 0.000 1.163 237 A CA 1.222 53.249 52.037 -0.017 0.000 0.652 237 A CB -0.841 18.149 19.000 -0.017 0.000 0.808 237 A HN 0.855 nan 8.150 nan 0.000 0.449 238 E N -1.296 118.817 120.200 -0.145 0.000 2.166 238 E HA 0.253 4.603 4.350 0.000 0.000 0.192 238 E C -0.384 175.813 176.600 -0.671 0.000 0.967 238 E CA 0.383 56.503 56.400 -0.468 0.000 0.840 238 E CB -0.053 29.228 29.700 -0.697 0.000 0.795 238 E HN 0.564 nan 8.360 nan 0.000 0.470 239 F N 0.537 120.490 119.950 0.006 0.000 2.546 239 F HA 0.448 4.975 4.527 0.000 0.000 0.320 239 F C 0.452 176.255 175.800 0.005 0.000 1.076 239 F CA -1.591 56.412 58.000 0.005 0.000 0.928 239 F CB 1.537 40.539 39.000 0.004 0.000 1.189 239 F HN -0.245 nan 8.300 nan 0.000 0.465 240 S N 0.240 116.055 115.700 0.192 0.000 2.603 240 S HA 0.375 4.845 4.470 0.000 0.000 0.268 240 S C 1.197 175.859 174.600 0.104 0.000 1.317 240 S CA -0.240 58.026 58.200 0.110 0.000 1.012 240 S CB 1.237 64.485 63.200 0.079 0.000 0.926 240 S HN 0.939 nan 8.310 nan 0.000 0.539 241 G N 0.870 109.710 108.800 0.066 0.000 2.440 241 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 241 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 241 G C 1.067 175.991 174.900 0.039 0.000 1.154 241 G CA 0.918 46.044 45.100 0.045 0.000 0.767 241 G HN 0.771 nan 8.290 nan 0.000 0.552 242 E N 0.670 120.899 120.200 0.047 0.000 2.153 242 E HA 0.089 4.439 4.350 0.000 0.000 0.194 242 E C 2.755 179.379 176.600 0.039 0.000 0.988 242 E CA 1.043 57.469 56.400 0.043 0.000 0.811 242 E CB -0.368 29.359 29.700 0.045 0.000 0.746 242 E HN 0.398 nan 8.360 nan 0.000 0.466 243 A N 0.372 123.225 122.820 0.055 0.000 1.898 243 A HA -0.127 4.193 4.320 0.000 0.000 0.216 243 A C 2.437 180.012 177.584 -0.014 0.000 1.181 243 A CA 1.237 53.305 52.037 0.053 0.000 0.620 243 A CB -0.646 18.436 19.000 0.137 0.000 0.819 243 A HN 0.148 nan 8.150 nan 0.000 0.442 244 V N 0.320 120.220 119.914 -0.025 0.000 2.343 244 V HA -0.284 3.836 4.120 0.000 0.000 0.247 244 V C 2.412 178.455 176.094 -0.085 0.000 1.051 244 V CA 2.065 64.304 62.300 -0.101 0.000 1.036 244 V CB -0.716 31.064 31.823 -0.071 0.000 0.654 244 V HN 0.571 nan 8.190 nan 0.000 0.451 245 I N -0.251 120.295 120.570 -0.040 0.000 2.286 245 I HA -0.194 3.976 4.170 0.000 0.000 0.248 245 I C 2.648 178.761 176.117 -0.007 0.000 1.115 245 I CA 1.293 62.579 61.300 -0.024 0.000 1.392 245 I CB -0.367 37.642 38.000 0.016 0.000 1.065 245 I HN 0.340 nan 8.210 nan 0.000 0.418 246 E N 0.712 120.912 120.200 -0.001 0.000 2.106 246 E HA -0.142 4.208 4.350 0.000 0.000 0.192 246 E C 2.261 178.858 176.600 -0.005 0.000 0.984 246 E CA 1.354 57.761 56.400 0.012 0.000 0.806 246 E CB -0.481 29.228 29.700 0.015 0.000 0.750 246 E HN 0.561 nan 8.360 nan 0.000 0.458 247 G N 1.173 109.944 108.800 -0.049 0.000 2.408 247 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 247 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 247 G C 1.746 176.617 174.900 -0.048 0.000 1.150 247 G CA 0.333 45.390 45.100 -0.072 0.000 0.776 247 G HN 0.179 nan 8.290 nan 0.000 0.542 248 I N 0.350 120.878 120.570 -0.070 0.000 2.315 248 I HA -0.084 4.086 4.170 0.000 0.000 0.248 248 I C 2.608 178.737 176.117 0.021 0.000 1.117 248 I CA 0.562 61.806 61.300 -0.093 0.000 1.404 248 I CB -0.121 37.750 38.000 -0.215 0.000 1.071 248 I HN 0.126 nan 8.210 nan 0.000 0.419 249 L N 0.145 121.412 121.223 0.073 0.000 2.083 249 L HA -0.219 4.121 4.340 0.000 0.000 0.209 249 L C 2.096 179.076 176.870 0.184 0.000 1.083 249 L CA 1.113 56.063 54.840 0.184 0.000 0.752 249 L CB -0.686 41.464 42.059 0.151 0.000 0.899 249 L HN 0.272 nan 8.230 nan 0.000 0.433 250 D N 0.367 120.830 120.400 0.104 0.000 2.117 250 D HA -0.150 4.490 4.640 0.000 0.000 0.197 250 D C 2.246 178.632 176.300 0.143 0.000 0.987 250 D CA 1.518 55.570 54.000 0.087 0.000 0.829 250 D CB 0.030 40.850 40.800 0.033 0.000 0.961 250 D HN 0.305 nan 8.370 nan 0.000 0.460 251 A N 0.367 123.282 122.820 0.158 0.000 1.902 251 A HA -0.224 4.096 4.320 0.000 0.000 0.217 251 A C 2.189 179.936 177.584 0.271 0.000 1.181 251 A CA 1.273 53.452 52.037 0.235 0.000 0.623 251 A CB -0.982 18.113 19.000 0.159 0.000 0.818 251 A HN 0.325 nan 8.150 nan 0.000 0.443 252 Y N 0.758 121.145 120.300 0.147 0.000 2.145 252 Y HA -0.049 4.501 4.550 0.000 0.000 0.286 252 Y C 2.597 178.558 175.900 0.103 0.000 1.145 252 Y CA 1.056 59.249 58.100 0.154 0.000 1.148 252 Y CB -0.781 37.837 38.460 0.264 0.000 0.981 252 Y HN 0.291 nan 8.280 nan 0.000 0.507 253 A N 0.350 123.109 122.820 -0.101 0.000 1.908 253 A HA -0.219 4.101 4.320 0.000 0.000 0.218 253 A C 2.197 179.760 177.584 -0.036 0.000 1.181 253 A CA 1.643 53.573 52.037 -0.178 0.000 0.627 253 A CB -1.575 17.417 19.000 -0.013 0.000 0.818 253 A HN 0.604 nan 8.150 nan 0.000 0.445 254 F N 1.280 121.173 119.950 -0.094 0.000 2.095 254 F HA -0.113 4.414 4.527 0.000 0.000 0.298 254 F C 2.472 178.240 175.800 -0.053 0.000 1.104 254 F CA 1.003 58.978 58.000 -0.041 0.000 1.232 254 F CB -0.973 38.031 39.000 0.007 0.000 0.987 254 F HN 0.254 nan 8.300 nan 0.000 0.475 255 A N 0.201 122.916 122.820 -0.173 0.000 1.969 255 A HA 0.093 4.413 4.320 0.000 0.000 0.218 255 A C 2.411 179.846 177.584 -0.247 0.000 1.169 255 A CA 1.503 53.337 52.037 -0.338 0.000 0.635 255 A CB -1.405 17.278 19.000 -0.528 0.000 0.810 255 A HN 0.463 nan 8.150 nan 0.000 0.445 256 A N -0.801 121.843 122.820 -0.294 0.000 2.015 256 A HA 0.139 4.459 4.320 0.000 0.000 0.219 256 A C 1.923 179.492 177.584 -0.026 0.000 1.163 256 A CA 1.746 53.644 52.037 -0.231 0.000 0.646 256 A CB -0.321 18.414 19.000 -0.442 0.000 0.806 256 A HN 0.429 nan 8.150 nan 0.000 0.448 257 V N -0.616 119.310 119.914 0.020 0.000 3.379 257 V HA 0.082 4.202 4.120 0.000 0.000 0.249 257 V C 0.184 176.417 176.094 0.231 0.000 1.184 257 V CA 0.732 63.092 62.300 0.099 0.000 1.106 257 V CB 0.063 31.928 31.823 0.070 0.000 0.826 257 V HN 0.499 nan 8.190 nan 0.000 0.465 258 D N 0.172 120.675 120.400 0.172 0.000 2.414 258 D HA 0.310 4.950 4.640 0.000 0.000 0.232 258 D C -1.982 174.346 176.300 0.047 0.000 1.070 258 D CA -2.304 51.797 54.000 0.168 0.000 0.839 258 D CB 2.237 43.199 40.800 0.271 0.000 1.079 258 D HN -0.019 nan 8.370 nan 0.000 0.521 259 P HA -0.138 nan 4.420 nan 0.000 0.218 259 P C 0.740 177.965 177.300 -0.125 0.000 1.146 259 P CA 1.073 64.125 63.100 -0.079 0.000 0.813 259 P CB 0.035 31.589 31.700 -0.244 0.000 0.778 260 Y N -0.829 119.455 120.300 -0.026 0.000 2.293 260 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 260 Y C 2.684 178.535 175.900 -0.081 0.000 1.137 260 Y CA 1.109 59.187 58.100 -0.037 0.000 1.202 260 Y CB -0.272 38.190 38.460 0.004 0.000 0.990 260 Y HN -0.135 nan 8.280 nan 0.000 0.537 261 R N 0.348 120.800 120.500 -0.080 0.000 2.128 261 R HA 0.117 4.457 4.340 0.000 0.000 0.211 261 R C 2.157 178.396 176.300 -0.100 0.000 1.067 261 R CA 1.114 57.040 56.100 -0.291 0.000 1.010 261 R CB -0.623 29.021 30.300 -1.092 0.000 0.922 261 R HN 0.090 nan 8.270 nan 0.000 0.457 262 A N 1.023 123.815 122.820 -0.047 0.000 1.908 262 A HA -0.070 4.250 4.320 0.000 0.000 0.218 262 A C 2.418 180.186 177.584 0.307 0.000 1.181 262 A CA 1.786 53.868 52.037 0.074 0.000 0.627 262 A CB -1.104 17.926 19.000 0.050 0.000 0.818 262 A HN 0.527 nan 8.150 nan 0.000 0.445 263 A N -0.914 122.107 122.820 0.335 0.000 1.902 263 A HA -0.096 4.224 4.320 0.000 0.000 0.217 263 A C 2.314 180.031 177.584 0.221 0.000 1.181 263 A CA 2.352 54.566 52.037 0.297 0.000 0.623 263 A CB -1.240 17.756 19.000 -0.007 0.000 0.818 263 A HN 0.463 nan 8.150 nan 0.000 0.443 264 T N -1.293 113.352 114.554 0.152 0.000 2.812 264 T HA -0.129 4.221 4.350 0.000 0.000 0.264 264 T C 1.905 176.699 174.700 0.157 0.000 1.042 264 T CA 1.244 63.419 62.100 0.125 0.000 1.140 264 T CB -0.495 68.424 68.868 0.085 0.000 0.870 264 T HN 0.664 nan 8.240 nan 0.000 0.445 265 H N 2.050 121.163 119.070 0.072 0.000 2.290 265 H HA -0.065 4.491 4.556 0.000 0.000 0.298 265 H C 1.897 177.296 175.328 0.117 0.000 1.087 265 H CA 1.601 57.700 56.048 0.084 0.000 1.291 265 H CB -0.177 29.628 29.762 0.071 0.000 1.369 265 H HN 0.177 nan 8.280 nan 0.000 0.492 266 N N 0.992 119.882 118.700 0.317 0.000 2.244 266 N HA -0.119 4.621 4.740 0.000 0.000 0.183 266 N C 2.025 177.645 175.510 0.182 0.000 1.016 266 N CA 0.404 53.596 53.050 0.236 0.000 0.866 266 N CB -0.241 38.411 38.487 0.275 0.000 0.980 266 N HN 0.320 nan 8.380 nan 0.000 0.430 267 K N 1.306 121.835 120.400 0.215 0.000 2.063 267 K HA -0.063 4.257 4.320 0.000 0.000 0.208 267 K C 1.862 178.514 176.600 0.087 0.000 1.048 267 K CA 1.315 57.703 56.287 0.169 0.000 0.928 267 K CB -0.694 31.886 32.500 0.134 0.000 0.713 267 K HN 0.200 nan 8.250 nan 0.000 0.442 268 G N 1.448 110.278 108.800 0.050 0.000 2.442 268 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 268 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 268 G C 1.739 176.643 174.900 0.006 0.000 1.141 268 G CA 0.815 45.921 45.100 0.010 0.000 0.763 268 G HN 0.322 nan 8.290 nan 0.000 0.554 269 I N 0.591 121.163 120.570 0.004 0.000 2.252 269 I HA -0.140 4.030 4.170 0.000 0.000 0.245 269 I C 2.558 178.682 176.117 0.011 0.000 1.102 269 I CA 0.803 62.110 61.300 0.010 0.000 1.385 269 I CB -0.164 37.846 38.000 0.016 0.000 1.064 269 I HN 0.106 nan 8.210 nan 0.000 0.414 270 M N 0.036 119.651 119.600 0.025 0.000 2.476 270 M HA -0.091 4.389 4.480 0.000 0.000 0.262 270 M C 1.667 177.973 176.300 0.011 0.000 1.079 270 M CA 1.134 56.449 55.300 0.025 0.000 1.104 270 M CB -1.625 31.017 32.600 0.071 0.000 1.409 270 M HN 0.202 nan 8.290 nan 0.000 0.467 271 N N 0.795 119.502 118.700 0.012 0.000 2.289 271 N HA -0.058 4.682 4.740 0.000 0.000 0.184 271 N C 1.831 177.332 175.510 -0.014 0.000 1.016 271 N CA 1.467 54.514 53.050 -0.003 0.000 0.872 271 N CB -0.336 38.156 38.487 0.007 0.000 0.973 271 N HN 0.487 nan 8.380 nan 0.000 0.433 272 G N -0.028 108.768 108.800 -0.007 0.000 2.441 272 G HA2 0.012 3.972 3.960 0.000 0.000 0.212 272 G HA3 0.012 3.972 3.960 0.000 0.000 0.212 272 G C 1.629 176.498 174.900 -0.051 0.000 1.164 272 G CA 0.018 45.109 45.100 -0.015 0.000 0.811 272 G HN 0.208 nan 8.290 nan 0.000 0.535 273 I N 0.953 121.497 120.570 -0.043 0.000 2.235 273 I HA -0.054 4.116 4.170 0.000 0.000 0.241 273 I C 2.226 178.317 176.117 -0.043 0.000 1.085 273 I CA 0.956 62.224 61.300 -0.052 0.000 1.378 273 I CB -0.200 37.779 38.000 -0.035 0.000 1.076 273 I HN -0.008 nan 8.210 nan 0.000 0.415 274 D N 1.069 121.453 120.400 -0.026 0.000 2.133 274 D HA -0.153 4.487 4.640 0.000 0.000 0.195 274 D C -0.587 175.666 176.300 -0.079 0.000 0.997 274 D CA 1.569 55.552 54.000 -0.028 0.000 0.840 274 D CB -1.606 39.154 40.800 -0.068 0.000 0.947 274 D HN 0.254 nan 8.370 nan 0.000 0.452 275 P HA -0.095 nan 4.420 nan 0.000 0.218 275 P C 1.544 178.772 177.300 -0.121 0.000 1.148 275 P CA 0.639 63.665 63.100 -0.124 0.000 0.822 275 P CB 0.067 31.697 31.700 -0.116 0.000 0.784 276 L N -1.382 119.774 121.223 -0.113 0.000 2.179 276 L HA -0.043 4.297 4.340 0.000 0.000 0.208 276 L C 1.871 178.699 176.870 -0.070 0.000 1.096 276 L CA 1.657 56.424 54.840 -0.122 0.000 0.779 276 L CB -0.956 41.014 42.059 -0.148 0.000 0.922 276 L HN -0.165 nan 8.230 nan 0.000 0.443 277 I N -0.979 119.574 120.570 -0.028 0.000 2.202 277 I HA -0.185 3.985 4.170 0.000 0.000 0.242 277 I C 2.539 178.694 176.117 0.064 0.000 1.091 277 I CA 1.135 62.455 61.300 0.033 0.000 1.368 277 I CB -1.368 36.691 38.000 0.099 0.000 1.058 277 I HN 0.075 nan 8.210 nan 0.000 0.410 278 V N 1.581 121.527 119.914 0.053 0.000 2.295 278 V HA -0.249 3.871 4.120 0.000 0.000 0.246 278 V C 2.842 178.944 176.094 0.013 0.000 1.049 278 V CA 1.811 64.150 62.300 0.065 0.000 1.024 278 V CB -1.213 30.581 31.823 -0.047 0.000 0.648 278 V HN 0.462 nan 8.190 nan 0.000 0.447 279 A N 0.505 123.303 122.820 -0.037 0.000 2.024 279 A HA -0.192 4.128 4.320 0.000 0.000 0.220 279 A C 2.177 179.754 177.584 -0.011 0.000 1.164 279 A CA 2.208 54.222 52.037 -0.038 0.000 0.643 279 A CB -0.716 18.196 19.000 -0.146 0.000 0.806 279 A HN 0.658 nan 8.150 nan 0.000 0.451 280 T N -4.595 109.950 114.554 -0.014 0.000 3.186 280 T HA 0.437 4.787 4.350 0.000 0.000 0.257 280 T C 1.185 175.890 174.700 0.008 0.000 1.029 280 T CA 0.856 62.954 62.100 -0.004 0.000 0.916 280 T CB -0.059 68.803 68.868 -0.011 0.000 1.041 280 T HN 1.611 nan 8.240 nan 0.000 0.562 281 G N 1.354 110.160 108.800 0.009 0.000 2.168 281 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 281 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 281 G C -0.078 174.860 174.900 0.064 0.000 0.997 281 G CA 0.117 45.243 45.100 0.043 0.000 0.708 281 G HN 0.661 nan 8.290 nan 0.000 0.520 282 N N 0.039 118.779 118.700 0.067 0.000 2.434 282 N HA 0.445 5.185 4.740 0.000 0.000 0.266 282 N C -0.361 175.198 175.510 0.081 0.000 1.223 282 N CA -0.490 52.594 53.050 0.057 0.000 0.972 282 N CB 0.616 39.127 38.487 0.039 0.000 1.207 282 N HN 0.122 nan 8.380 nan 0.000 0.525 283 D N 0.801 121.210 120.400 0.015 0.000 2.344 283 D HA 0.001 4.641 4.640 0.000 0.000 0.253 283 D C 0.309 176.597 176.300 -0.020 0.000 1.255 283 D CA -0.380 53.575 54.000 -0.076 0.000 0.894 283 D CB 0.211 40.944 40.800 -0.111 0.000 1.067 283 D HN 0.610 nan 8.370 nan 0.000 0.492 284 W N 4.983 126.280 121.300 -0.004 0.000 2.678 284 W HA 0.090 4.750 4.660 0.000 0.000 0.256 284 W C 1.281 177.806 176.519 0.010 0.000 1.280 284 W CA -0.067 57.278 57.345 -0.001 0.000 1.345 284 W CB -0.171 29.288 29.460 -0.002 0.000 1.118 284 W HN 0.221 nan 8.180 nan 0.000 0.629 285 R N 1.322 121.569 120.500 -0.421 0.000 2.090 285 R HA 0.049 4.389 4.340 0.000 0.000 0.228 285 R C 2.593 178.854 176.300 -0.064 0.000 1.110 285 R CA 2.082 58.048 56.100 -0.224 0.000 0.973 285 R CB -1.232 28.863 30.300 -0.342 0.000 0.869 285 R HN 0.294 nan 8.270 nan 0.000 0.440 286 A N 0.218 122.989 122.820 -0.082 0.000 1.902 286 A HA -0.105 4.215 4.320 0.000 0.000 0.217 286 A C 2.240 179.832 177.584 0.013 0.000 1.181 286 A CA 1.581 53.599 52.037 -0.032 0.000 0.623 286 A CB -0.618 18.356 19.000 -0.043 0.000 0.818 286 A HN 0.111 nan 8.150 nan 0.000 0.443 287 V N 0.177 120.112 119.914 0.035 0.000 2.427 287 V HA -0.188 3.932 4.120 0.000 0.000 0.248 287 V C 2.521 178.655 176.094 0.068 0.000 1.051 287 V CA 1.965 64.292 62.300 0.046 0.000 1.048 287 V CB -0.692 31.168 31.823 0.063 0.000 0.666 287 V HN 0.512 nan 8.190 nan 0.000 0.456 288 E N 0.454 120.730 120.200 0.126 0.000 2.072 288 E HA -0.172 4.178 4.350 0.000 0.000 0.191 288 E C 2.396 179.123 176.600 0.213 0.000 0.985 288 E CA 1.501 58.016 56.400 0.192 0.000 0.801 288 E CB -0.389 29.472 29.700 0.269 0.000 0.750 288 E HN 0.562 nan 8.360 nan 0.000 0.452 289 A N 1.111 124.018 122.820 0.144 0.000 1.902 289 A HA -0.087 4.233 4.320 0.000 0.000 0.217 289 A C 2.489 180.147 177.584 0.123 0.000 1.181 289 A CA 1.932 54.047 52.037 0.130 0.000 0.623 289 A CB -1.061 17.979 19.000 0.066 0.000 0.818 289 A HN 0.340 nan 8.150 nan 0.000 0.443 290 G N -0.667 108.182 108.800 0.081 0.000 2.422 290 G HA2 0.038 3.998 3.960 0.000 0.000 0.218 290 G HA3 0.038 3.998 3.960 0.000 0.000 0.218 290 G C 1.696 176.644 174.900 0.079 0.000 1.146 290 G CA 1.441 46.583 45.100 0.070 0.000 0.769 290 G HN 0.763 nan 8.290 nan 0.000 0.547 291 A N 0.710 123.550 122.820 0.034 0.000 1.841 291 A HA -0.012 4.308 4.320 0.000 0.000 0.214 291 A C 2.107 179.691 177.584 0.000 0.000 1.195 291 A CA 1.841 53.858 52.037 -0.034 0.000 0.611 291 A CB -0.755 18.146 19.000 -0.164 0.000 0.835 291 A HN 0.476 nan 8.150 nan 0.000 0.443 292 H N -0.573 118.599 119.070 0.169 0.000 2.389 292 H HA 0.126 4.682 4.556 0.000 0.000 0.299 292 H C 2.402 177.867 175.328 0.228 0.000 1.081 292 H CA 1.284 57.476 56.048 0.240 0.000 1.345 292 H CB -0.053 29.853 29.762 0.240 0.000 1.393 292 H HN 0.526 nan 8.280 nan 0.000 0.520 293 A N 0.322 123.306 122.820 0.273 0.000 1.933 293 A HA -0.231 4.089 4.320 0.000 0.000 0.218 293 A C 2.050 179.738 177.584 0.174 0.000 1.175 293 A CA 1.472 53.626 52.037 0.196 0.000 0.628 293 A CB -0.893 18.195 19.000 0.146 0.000 0.814 293 A HN 0.550 nan 8.150 nan 0.000 0.444 294 Y N 0.641 120.973 120.300 0.054 0.000 2.242 294 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 294 Y C 2.563 178.458 175.900 -0.008 0.000 1.137 294 Y CA 0.932 59.045 58.100 0.021 0.000 1.181 294 Y CB -0.431 38.032 38.460 0.006 0.000 0.989 294 Y HN 0.306 nan 8.280 nan 0.000 0.527 295 A N -1.591 121.249 122.820 0.033 0.000 2.076 295 A HA -0.235 4.085 4.320 0.000 0.000 0.220 295 A C 1.983 179.426 177.584 -0.236 0.000 1.160 295 A CA 1.553 53.487 52.037 -0.172 0.000 0.653 295 A CB -1.328 17.478 19.000 -0.323 0.000 0.801 295 A HN 0.593 nan 8.150 nan 0.000 0.455 296 C N 0.439 119.693 119.300 -0.077 0.000 2.742 296 C HA 0.344 4.804 4.460 0.000 0.000 0.283 296 C C 2.260 177.227 174.990 -0.038 0.000 1.451 296 C CA -0.041 58.966 59.018 -0.018 0.000 1.785 296 C CB -1.684 26.141 27.740 0.142 0.000 2.664 296 C HN 0.724 nan 8.230 nan 0.000 0.544 297 R N 0.925 121.349 120.500 -0.127 0.000 2.152 297 R HA -0.068 4.272 4.340 0.000 0.000 0.232 297 R C 1.765 178.015 176.300 -0.084 0.000 1.117 297 R CA 2.031 58.057 56.100 -0.123 0.000 0.981 297 R CB -0.723 29.428 30.300 -0.248 0.000 0.870 297 R HN 0.582 nan 8.270 nan 0.000 0.451 298 S N -0.624 115.029 115.700 -0.079 0.000 2.527 298 S HA 0.168 4.638 4.470 0.000 0.000 0.222 298 S C 1.430 176.033 174.600 0.005 0.000 0.985 298 S CA 0.319 58.496 58.200 -0.038 0.000 0.921 298 S CB 0.337 63.516 63.200 -0.035 0.000 0.772 298 S HN 0.688 nan 8.310 nan 0.000 0.529 299 G N 0.319 109.133 108.800 0.024 0.000 2.168 299 G HA2 -0.148 3.812 3.960 0.000 0.000 0.197 299 G HA3 -0.148 3.812 3.960 0.000 0.000 0.197 299 G C -0.172 174.795 174.900 0.111 0.000 0.997 299 G CA 0.066 45.197 45.100 0.050 0.000 0.658 299 G HN 0.837 nan 8.290 nan 0.000 0.513 300 H N -1.155 117.912 119.070 -0.004 0.000 3.017 300 H HA 0.394 4.950 4.556 0.000 0.000 0.340 300 H C -1.288 174.052 175.328 0.021 0.000 1.014 300 H CA -0.781 55.274 56.048 0.013 0.000 1.341 300 H CB 1.339 31.096 29.762 -0.009 0.000 1.739 300 H HN 0.130 nan 8.280 nan 0.000 0.506 301 Y N 5.103 125.138 120.300 -0.442 0.000 2.697 301 Y HA 0.330 4.880 4.550 0.000 0.000 0.349 301 Y C 0.189 175.911 175.900 -0.296 0.000 1.120 301 Y CA 1.112 59.038 58.100 -0.290 0.000 1.468 301 Y CB -0.019 38.289 38.460 -0.253 0.000 1.182 301 Y HN 0.716 nan 8.280 nan 0.000 0.525 302 G N 2.668 111.188 108.800 -0.467 0.000 3.209 302 G HA2 0.337 4.297 3.960 0.000 0.000 0.236 302 G HA3 0.337 4.297 3.960 0.000 0.000 0.236 302 G C -1.138 173.560 174.900 -0.337 0.000 1.329 302 G CA -0.920 44.023 45.100 -0.262 0.000 1.015 302 G HN 0.530 nan 8.290 nan 0.000 0.571 303 S N -0.937 114.667 115.700 -0.159 0.000 2.523 303 S HA 0.234 4.704 4.470 0.000 0.000 0.275 303 S C 1.449 176.083 174.600 0.057 0.000 1.281 303 S CA -0.664 57.503 58.200 -0.054 0.000 1.050 303 S CB 0.551 63.706 63.200 -0.074 0.000 0.937 303 S HN 0.384 nan 8.310 nan 0.000 0.492 304 L N 3.671 124.960 121.223 0.110 0.000 2.217 304 L HA 0.052 4.392 4.340 0.000 0.000 0.211 304 L C 1.542 178.481 176.870 0.116 0.000 1.107 304 L CA 0.754 55.658 54.840 0.107 0.000 0.783 304 L CB -0.608 41.501 42.059 0.084 0.000 0.919 304 L HN 0.758 nan 8.230 nan 0.000 0.442 305 T N -2.815 111.848 114.554 0.182 0.000 2.912 305 T HA 0.509 4.859 4.350 0.000 0.000 0.280 305 T C 0.036 174.698 174.700 -0.062 0.000 0.989 305 T CA -0.471 61.652 62.100 0.039 0.000 0.995 305 T CB 1.823 70.756 68.868 0.109 0.000 1.077 305 T HN 0.140 nan 8.240 nan 0.000 0.531 306 T N -1.792 112.475 114.554 -0.479 0.000 2.909 306 T HA 0.632 4.982 4.350 0.000 0.000 0.299 306 T C -1.902 172.085 174.700 -1.188 0.000 1.073 306 T CA -0.934 60.706 62.100 -0.767 0.000 0.999 306 T CB 1.099 69.757 68.868 -0.351 0.000 1.098 306 T HN 0.801 nan 8.240 nan 0.000 0.477 307 W N 0.946 121.612 121.300 -1.057 0.000 2.781 307 W HA 0.663 5.323 4.660 -0.000 0.000 0.333 307 W C -0.084 176.281 176.519 -0.256 0.000 1.047 307 W CA -0.456 56.596 57.345 -0.488 0.000 1.236 307 W CB 1.985 31.238 29.460 -0.345 0.000 1.394 307 W HN 0.858 nan 8.180 nan 0.000 0.466 308 E N 1.141 121.391 120.200 0.082 0.000 2.459 308 E HA 0.476 4.826 4.350 0.000 0.000 0.275 308 E C -1.483 175.184 176.600 0.113 0.000 0.987 308 E CA -1.483 54.973 56.400 0.092 0.000 0.828 308 E CB 2.626 32.343 29.700 0.030 0.000 1.428 308 E HN 0.174 nan 8.360 nan 0.000 0.457 309 K N 1.823 122.276 120.400 0.088 0.000 2.413 309 K HA 0.183 4.503 4.320 0.000 0.000 0.257 309 K C -1.225 175.403 176.600 0.045 0.000 0.946 309 K CA -0.626 55.709 56.287 0.078 0.000 0.823 309 K CB 0.850 33.393 32.500 0.072 0.000 1.109 309 K HN 0.501 nan 8.250 nan 0.000 0.427 310 D N 2.242 122.664 120.400 0.036 0.000 2.433 310 D HA 0.028 4.668 4.640 0.000 0.000 0.255 310 D C 0.601 176.882 176.300 -0.031 0.000 1.226 310 D CA -0.251 53.749 54.000 0.001 0.000 1.015 310 D CB 0.468 41.267 40.800 -0.002 0.000 1.091 310 D HN 0.416 nan 8.370 nan 0.000 0.527 311 N N -0.328 118.346 118.700 -0.044 0.000 2.430 311 N HA -0.150 4.590 4.740 0.000 0.000 0.186 311 N C 0.351 175.802 175.510 -0.098 0.000 1.032 311 N CA 0.800 53.817 53.050 -0.055 0.000 0.893 311 N CB -0.480 37.980 38.487 -0.045 0.000 0.957 311 N HN 0.455 nan 8.380 nan 0.000 0.442 312 N N -0.617 117.976 118.700 -0.178 0.000 2.280 312 N HA 0.158 4.898 4.740 0.000 0.000 0.192 312 N C 1.003 176.330 175.510 -0.304 0.000 1.109 312 N CA 0.575 53.435 53.050 -0.317 0.000 0.855 312 N CB 0.581 38.700 38.487 -0.613 0.000 0.974 312 N HN 0.220 nan 8.380 nan 0.000 0.482 313 G N -0.034 108.682 108.800 -0.140 0.000 2.159 313 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 313 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 313 G C -0.339 174.618 174.900 0.096 0.000 0.977 313 G CA -0.154 44.934 45.100 -0.019 0.000 0.652 313 G HN 0.534 nan 8.290 nan 0.000 0.531 314 H N -0.843 118.235 119.070 0.013 0.000 2.582 314 H HA 0.460 5.016 4.556 0.000 0.000 0.345 314 H C 0.304 175.651 175.328 0.032 0.000 1.104 314 H CA -0.896 55.160 56.048 0.013 0.000 1.390 314 H CB 1.683 31.445 29.762 0.001 0.000 1.461 314 H HN 0.193 nan 8.280 nan 0.000 0.551 315 L N 4.684 126.007 121.223 0.167 0.000 2.361 315 L HA 0.156 4.496 4.340 0.000 0.000 0.278 315 L C -0.585 176.395 176.870 0.185 0.000 1.113 315 L CA -0.210 54.730 54.840 0.168 0.000 0.849 315 L CB 0.231 42.372 42.059 0.136 0.000 1.155 315 L HN 0.437 nan 8.230 nan 0.000 0.452 316 V N 2.785 122.798 119.914 0.164 0.000 2.540 316 V HA 1.027 5.147 4.120 0.000 0.000 0.302 316 V C 0.121 176.136 176.094 -0.132 0.000 1.035 316 V CA -0.065 62.261 62.300 0.042 0.000 0.873 316 V CB 0.964 32.783 31.823 -0.006 0.000 0.992 316 V HN 0.902 nan 8.190 nan 0.000 0.428 317 G N 2.171 110.715 108.800 -0.426 0.000 2.533 317 G HA2 0.848 4.808 3.960 0.000 0.000 0.304 317 G HA3 0.848 4.808 3.960 0.000 0.000 0.304 317 G C -0.511 173.979 174.900 -0.683 0.000 1.263 317 G CA -0.140 44.255 45.100 -1.175 0.000 0.964 317 G HN 1.390 nan 8.290 nan 0.000 0.479 318 T N -2.107 112.041 114.554 -0.676 0.000 2.883 318 T HA 0.715 5.065 4.350 0.000 0.000 0.296 318 T C -1.581 172.955 174.700 -0.274 0.000 1.117 318 T CA -0.822 61.073 62.100 -0.341 0.000 1.006 318 T CB 2.012 70.742 68.868 -0.230 0.000 1.191 318 T HN 1.192 nan 8.240 nan 0.000 0.508 319 L N 0.949 122.092 121.223 -0.135 0.000 2.580 319 L HA 0.674 5.014 4.340 0.000 0.000 0.266 319 L C -1.117 175.725 176.870 -0.048 0.000 0.955 319 L CA -0.329 54.468 54.840 -0.072 0.000 0.886 319 L CB 1.739 43.772 42.059 -0.044 0.000 1.263 319 L HN 1.039 nan 8.230 nan 0.000 0.406 320 E N 6.456 126.642 120.200 -0.023 0.000 2.224 320 E HA 0.830 5.180 4.350 0.000 0.000 0.265 320 E C -1.298 175.263 176.600 -0.066 0.000 0.878 320 E CA -0.620 55.760 56.400 -0.032 0.000 0.759 320 E CB 1.430 31.136 29.700 0.009 0.000 1.164 320 E HN 0.741 nan 8.360 nan 0.000 0.414 321 M N 1.290 120.769 119.600 -0.201 0.000 2.790 321 M HA 0.530 5.010 4.480 0.000 0.000 0.272 321 M C -2.977 173.081 176.300 -0.403 0.000 1.168 321 M CA -2.094 52.965 55.300 -0.401 0.000 0.829 321 M CB 1.871 34.358 32.600 -0.187 0.000 1.675 321 M HN 0.074 nan 8.290 nan 0.000 0.505 322 P HA 0.344 nan 4.420 nan 0.000 0.271 322 P C -1.052 176.153 177.300 -0.159 0.000 1.218 322 P CA -0.065 62.868 63.100 -0.277 0.000 0.780 322 P CB 0.440 32.009 31.700 -0.219 0.000 0.901 323 M N 4.369 123.903 119.600 -0.110 0.000 2.032 323 M HA 0.369 4.849 4.480 0.000 0.000 0.221 323 M C -2.864 173.405 176.300 -0.053 0.000 0.941 323 M CA -2.919 52.336 55.300 -0.075 0.000 0.895 323 M CB 1.024 33.577 32.600 -0.079 0.000 2.146 323 M HN -0.008 nan 8.290 nan 0.000 0.366 324 P HA 0.528 nan 4.420 nan 0.000 0.292 324 P C -1.092 176.193 177.300 -0.024 0.000 1.326 324 P CA -0.278 62.803 63.100 -0.030 0.000 0.787 324 P CB 0.731 32.418 31.700 -0.023 0.000 0.903 325 V N 0.862 120.761 119.914 -0.025 0.000 3.188 325 V HA 1.011 5.131 4.120 0.000 0.000 0.305 325 V C -0.427 175.656 176.094 -0.018 0.000 1.232 325 V CA -0.934 61.355 62.300 -0.018 0.000 1.043 325 V CB 1.953 33.763 31.823 -0.021 0.000 1.068 325 V HN 0.616 nan 8.190 nan 0.000 0.439 326 G N -0.304 108.488 108.800 -0.012 0.000 2.642 326 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 326 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 326 G C -0.476 174.420 174.900 -0.006 0.000 1.341 326 G CA -0.706 44.388 45.100 -0.010 0.000 0.916 326 G HN 0.930 nan 8.290 nan 0.000 0.474 327 L N -0.185 121.035 121.223 -0.005 0.000 2.638 327 L HA 0.337 4.677 4.340 0.000 0.000 0.232 327 L C 0.591 177.464 176.870 0.004 0.000 1.099 327 L CA 0.241 55.080 54.840 -0.002 0.000 0.883 327 L CB 0.852 42.909 42.059 -0.004 0.000 1.136 327 L HN 0.292 nan 8.230 nan 0.000 0.492 328 V N -0.524 119.391 119.914 0.002 0.000 3.074 328 V HA 0.893 5.013 4.120 0.000 0.000 0.314 328 V C -0.678 175.419 176.094 0.005 0.000 1.117 328 V CA 0.027 62.330 62.300 0.005 0.000 1.014 328 V CB 1.877 33.701 31.823 0.002 0.000 1.057 328 V HN 0.304 nan 8.190 nan 0.000 0.438 329 G N 2.326 111.130 108.800 0.007 0.000 2.895 329 G HA2 0.465 4.425 3.960 0.000 0.000 0.686 329 G HA3 0.465 4.425 3.960 0.000 0.000 0.686 329 G C 0.652 175.559 174.900 0.011 0.000 1.108 329 G CA 0.082 45.185 45.100 0.005 0.000 0.761 329 G HN 2.612 nan 8.290 nan 0.000 0.611 330 G N 1.217 110.024 108.800 0.010 0.000 2.614 330 G HA2 0.121 4.081 3.960 0.000 0.000 0.303 330 G HA3 0.121 4.081 3.960 0.000 0.000 0.303 330 G C 1.815 176.736 174.900 0.036 0.000 1.270 330 G CA 2.433 47.543 45.100 0.016 0.000 0.988 330 G HN 2.549 nan 8.290 nan 0.000 0.551 331 A N -1.807 121.045 122.820 0.052 0.000 2.070 331 A HA 0.154 4.474 4.320 0.000 0.000 0.220 331 A C 2.513 180.158 177.584 0.101 0.000 1.159 331 A CA 2.826 54.920 52.037 0.096 0.000 0.656 331 A CB -0.851 18.223 19.000 0.123 0.000 0.800 331 A HN 1.265 nan 8.150 nan 0.000 0.453 332 T N -0.422 114.170 114.554 0.063 0.000 2.849 332 T HA -0.097 4.253 4.350 0.000 0.000 0.270 332 T C 1.926 176.659 174.700 0.054 0.000 1.066 332 T CA 1.545 63.675 62.100 0.050 0.000 1.130 332 T CB -0.036 68.849 68.868 0.029 0.000 0.864 332 T HN 0.339 nan 8.240 nan 0.000 0.481 333 K N 0.464 120.895 120.400 0.051 0.000 2.287 333 K HA 0.096 4.416 4.320 0.000 0.000 0.199 333 K C 2.702 179.334 176.600 0.053 0.000 1.061 333 K CA 1.136 57.449 56.287 0.044 0.000 0.976 333 K CB -0.348 32.169 32.500 0.028 0.000 0.898 333 K HN 0.494 nan 8.250 nan 0.000 0.492 334 T N -1.289 113.300 114.554 0.060 0.000 2.985 334 T HA -0.040 4.310 4.350 0.000 0.000 0.266 334 T C 1.020 175.759 174.700 0.065 0.000 1.076 334 T CA 0.476 62.605 62.100 0.048 0.000 1.135 334 T CB -0.255 68.631 68.868 0.030 0.000 0.890 334 T HN -0.002 nan 8.240 nan 0.000 0.480 335 H N 2.957 122.040 119.070 0.022 0.000 2.800 335 H HA 0.275 4.831 4.556 0.000 0.000 0.291 335 H C -1.974 173.364 175.328 0.016 0.000 1.076 335 H CA -2.492 53.571 56.048 0.025 0.000 1.452 335 H CB 1.690 31.477 29.762 0.042 0.000 1.461 335 H HN 0.014 nan 8.280 nan 0.000 0.488 336 P HA -0.155 nan 4.420 nan 0.000 0.216 336 P C 1.618 179.022 177.300 0.173 0.000 1.150 336 P CA 1.102 64.284 63.100 0.138 0.000 0.843 336 P CB 0.352 32.080 31.700 0.048 0.000 0.787 337 L N -1.884 119.539 121.223 0.335 0.000 2.240 337 L HA -0.002 4.338 4.340 0.000 0.000 0.211 337 L C 2.358 179.230 176.870 0.003 0.000 1.106 337 L CA 0.932 55.808 54.840 0.060 0.000 0.793 337 L CB -0.909 41.124 42.059 -0.044 0.000 0.927 337 L HN -0.041 nan 8.230 nan 0.000 0.446 338 A N -0.460 122.347 122.820 -0.023 0.000 1.898 338 A HA -0.187 4.133 4.320 0.000 0.000 0.216 338 A C 2.254 179.861 177.584 0.038 0.000 1.181 338 A CA 1.099 53.129 52.037 -0.013 0.000 0.620 338 A CB -0.261 18.745 19.000 0.009 0.000 0.819 338 A HN 0.329 nan 8.150 nan 0.000 0.442 339 Q N -0.896 118.939 119.800 0.058 0.000 2.084 339 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 339 Q C 2.108 178.131 176.000 0.039 0.000 0.978 339 Q CA 1.397 57.227 55.803 0.045 0.000 0.844 339 Q CB -0.580 28.185 28.738 0.046 0.000 0.898 339 Q HN 0.591 nan 8.270 nan 0.000 0.426 340 L N 0.725 121.972 121.223 0.040 0.000 2.083 340 L HA -0.102 4.238 4.340 0.000 0.000 0.209 340 L C 2.140 179.051 176.870 0.068 0.000 1.083 340 L CA 1.646 56.508 54.840 0.036 0.000 0.752 340 L CB -0.690 41.371 42.059 0.004 0.000 0.899 340 L HN -0.007 nan 8.230 nan 0.000 0.433 341 S N -0.307 115.453 115.700 0.099 0.000 2.359 341 S HA -0.166 4.304 4.470 0.000 0.000 0.224 341 S C 1.925 176.551 174.600 0.045 0.000 1.035 341 S CA 1.765 60.033 58.200 0.113 0.000 1.018 341 S CB -0.493 62.769 63.200 0.102 0.000 0.876 341 S HN 0.487 nan 8.310 nan 0.000 0.448 342 L N 0.813 122.053 121.223 0.028 0.000 2.079 342 L HA -0.127 4.213 4.340 0.000 0.000 0.210 342 L C 2.724 179.601 176.870 0.011 0.000 1.081 342 L CA 1.296 56.142 54.840 0.010 0.000 0.752 342 L CB -0.465 41.600 42.059 0.010 0.000 0.896 342 L HN 0.259 nan 8.230 nan 0.000 0.433 343 R N 0.676 121.188 120.500 0.020 0.000 2.081 343 R HA -0.144 4.197 4.340 0.000 0.000 0.235 343 R C 2.317 178.628 176.300 0.018 0.000 1.131 343 R CA 1.409 57.520 56.100 0.018 0.000 0.960 343 R CB -0.163 30.149 30.300 0.021 0.000 0.856 343 R HN 0.285 nan 8.270 nan 0.000 0.436 344 I N 0.663 121.251 120.570 0.030 0.000 2.226 344 I HA -0.296 3.874 4.170 0.000 0.000 0.245 344 I C 2.058 178.178 176.117 0.006 0.000 1.100 344 I CA 1.163 62.481 61.300 0.030 0.000 1.374 344 I CB -0.173 37.863 38.000 0.060 0.000 1.057 344 I HN 0.234 nan 8.210 nan 0.000 0.413 345 L N 0.309 121.528 121.223 -0.007 0.000 2.093 345 L HA -0.030 4.310 4.340 0.000 0.000 0.208 345 L C 1.808 178.666 176.870 -0.020 0.000 1.085 345 L CA 1.172 55.994 54.840 -0.029 0.000 0.755 345 L CB -0.711 41.321 42.059 -0.045 0.000 0.904 345 L HN 0.513 nan 8.230 nan 0.000 0.435 346 G N 0.035 108.830 108.800 -0.010 0.000 2.143 346 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 346 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 346 G C 0.374 175.269 174.900 -0.009 0.000 0.981 346 G CA 0.161 45.257 45.100 -0.006 0.000 0.665 346 G HN 0.277 nan 8.290 nan 0.000 0.528 347 V N -2.141 117.764 119.914 -0.015 0.000 2.655 347 V HA 0.638 4.758 4.120 0.000 0.000 0.300 347 V C 1.179 177.266 176.094 -0.011 0.000 1.044 347 V CA 0.122 62.412 62.300 -0.017 0.000 1.095 347 V CB 1.433 33.241 31.823 -0.025 0.000 0.952 347 V HN 0.076 nan 8.190 nan 0.000 0.485 348 K N 2.137 122.531 120.400 -0.010 0.000 2.360 348 K HA 0.216 4.536 4.320 0.000 0.000 0.196 348 K C 0.717 177.312 176.600 -0.009 0.000 1.049 348 K CA 0.871 57.154 56.287 -0.008 0.000 1.049 348 K CB 0.672 33.169 32.500 -0.006 0.000 0.881 348 K HN 1.021 nan 8.250 nan 0.000 0.542 349 T N -3.974 110.572 114.554 -0.013 0.000 2.896 349 T HA 0.616 4.966 4.350 0.000 0.000 0.297 349 T C 1.007 175.695 174.700 -0.019 0.000 1.108 349 T CA -0.346 61.746 62.100 -0.014 0.000 1.004 349 T CB 2.093 70.953 68.868 -0.015 0.000 1.159 349 T HN -0.107 nan 8.240 nan 0.000 0.499 350 A N 0.627 123.435 122.820 -0.019 0.000 1.933 350 A HA -0.058 4.262 4.320 0.000 0.000 0.218 350 A C 2.221 179.787 177.584 -0.029 0.000 1.175 350 A CA 1.165 53.188 52.037 -0.023 0.000 0.628 350 A CB -0.874 18.113 19.000 -0.022 0.000 0.814 350 A HN 0.750 nan 8.150 nan 0.000 0.444 351 Q N -0.454 119.329 119.800 -0.029 0.000 2.226 351 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 351 Q C 2.287 178.266 176.000 -0.034 0.000 0.975 351 Q CA 1.394 57.177 55.803 -0.033 0.000 0.866 351 Q CB -0.729 27.991 28.738 -0.029 0.000 0.915 351 Q HN 0.682 nan 8.270 nan 0.000 0.440 352 A N 0.549 123.351 122.820 -0.030 0.000 1.930 352 A HA -0.123 4.197 4.320 0.000 0.000 0.217 352 A C 2.074 179.632 177.584 -0.043 0.000 1.175 352 A CA 1.077 53.096 52.037 -0.031 0.000 0.627 352 A CB -0.455 18.531 19.000 -0.024 0.000 0.815 352 A HN 0.338 nan 8.150 nan 0.000 0.443 353 L N -0.327 120.869 121.223 -0.045 0.000 2.109 353 L HA 0.055 4.395 4.340 0.000 0.000 0.207 353 L C 2.554 179.383 176.870 -0.068 0.000 1.086 353 L CA 2.030 56.835 54.840 -0.058 0.000 0.760 353 L CB -0.768 41.262 42.059 -0.047 0.000 0.910 353 L HN 0.301 nan 8.230 nan 0.000 0.437 354 A N -0.694 122.091 122.820 -0.058 0.000 1.902 354 A HA -0.217 4.103 4.320 0.000 0.000 0.217 354 A C 2.187 179.728 177.584 -0.071 0.000 1.181 354 A CA 1.810 53.810 52.037 -0.062 0.000 0.623 354 A CB -0.606 18.360 19.000 -0.055 0.000 0.818 354 A HN 0.605 nan 8.150 nan 0.000 0.443 355 E N -0.443 119.720 120.200 -0.062 0.000 2.106 355 E HA -0.118 4.232 4.350 0.000 0.000 0.192 355 E C 1.829 178.378 176.600 -0.085 0.000 0.984 355 E CA 1.079 57.443 56.400 -0.060 0.000 0.806 355 E CB -0.240 29.437 29.700 -0.038 0.000 0.750 355 E HN 0.708 nan 8.360 nan 0.000 0.458 356 I N 0.976 121.484 120.570 -0.103 0.000 2.315 356 I HA -0.246 3.924 4.170 0.000 0.000 0.248 356 I C 2.522 178.517 176.117 -0.205 0.000 1.117 356 I CA 0.753 61.956 61.300 -0.162 0.000 1.404 356 I CB -0.275 37.622 38.000 -0.171 0.000 1.071 356 I HN 0.084 nan 8.210 nan 0.000 0.419 357 A N 0.882 123.608 122.820 -0.156 0.000 1.883 357 A HA -0.205 4.115 4.320 0.000 0.000 0.217 357 A C 2.397 179.902 177.584 -0.132 0.000 1.186 357 A CA 2.378 54.328 52.037 -0.145 0.000 0.624 357 A CB -1.144 17.795 19.000 -0.101 0.000 0.822 357 A HN 0.369 nan 8.150 nan 0.000 0.444 358 V N -2.602 117.247 119.914 -0.109 0.000 2.667 358 V HA 0.052 4.172 4.120 0.000 0.000 0.252 358 V C 2.485 178.516 176.094 -0.105 0.000 1.065 358 V CA 1.569 63.816 62.300 -0.087 0.000 1.083 358 V CB -1.438 30.343 31.823 -0.069 0.000 0.692 358 V HN 0.517 nan 8.190 nan 0.000 0.468 359 A N 0.687 123.402 122.820 -0.175 0.000 1.898 359 A HA -0.059 4.261 4.320 0.000 0.000 0.216 359 A C 2.349 179.712 177.584 -0.368 0.000 1.181 359 A CA 2.126 53.949 52.037 -0.355 0.000 0.620 359 A CB -0.785 17.940 19.000 -0.460 0.000 0.819 359 A HN 0.450 nan 8.150 nan 0.000 0.442 360 V N -0.167 119.609 119.914 -0.229 0.000 2.427 360 V HA -0.126 3.994 4.120 0.000 0.000 0.248 360 V C 2.789 178.881 176.094 -0.004 0.000 1.051 360 V CA 1.781 64.028 62.300 -0.088 0.000 1.048 360 V CB -1.394 30.262 31.823 -0.279 0.000 0.666 360 V HN 0.595 nan 8.190 nan 0.000 0.456 361 G N -0.009 108.769 108.800 -0.038 0.000 2.418 361 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 361 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 361 G C 1.578 176.512 174.900 0.058 0.000 1.158 361 G CA 1.090 46.192 45.100 0.003 0.000 0.771 361 G HN 0.435 nan 8.290 nan 0.000 0.545 362 L N 1.377 122.642 121.223 0.070 0.000 2.046 362 L HA 0.181 4.521 4.340 0.000 0.000 0.208 362 L C 3.015 180.059 176.870 0.289 0.000 1.077 362 L CA 2.129 57.073 54.840 0.174 0.000 0.747 362 L CB -0.729 41.432 42.059 0.170 0.000 0.896 362 L HN 0.222 nan 8.230 nan 0.000 0.432 363 A N -1.155 121.819 122.820 0.257 0.000 1.933 363 A HA -0.253 4.067 4.320 0.000 0.000 0.218 363 A C 2.263 179.951 177.584 0.173 0.000 1.175 363 A CA 1.676 53.884 52.037 0.286 0.000 0.628 363 A CB -0.647 18.507 19.000 0.257 0.000 0.814 363 A HN 0.561 nan 8.150 nan 0.000 0.444 364 Q N 0.541 120.423 119.800 0.137 0.000 2.050 364 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 364 Q C 1.976 178.008 176.000 0.052 0.000 0.980 364 Q CA 2.103 57.957 55.803 0.085 0.000 0.840 364 Q CB -0.543 28.232 28.738 0.061 0.000 0.898 364 Q HN 0.796 nan 8.270 nan 0.000 0.424 365 N N -0.652 118.090 118.700 0.070 0.000 2.069 365 N HA -0.205 4.535 4.740 0.000 0.000 0.191 365 N C 1.794 177.293 175.510 -0.018 0.000 1.031 365 N CA 1.430 54.492 53.050 0.019 0.000 0.852 365 N CB -0.150 38.402 38.487 0.109 0.000 1.018 365 N HN 0.316 nan 8.380 nan 0.000 0.423 366 L N 1.321 122.583 121.223 0.066 0.000 2.012 366 L HA -0.027 4.313 4.340 0.000 0.000 0.210 366 L C 2.315 179.084 176.870 -0.169 0.000 1.073 366 L CA 2.265 57.003 54.840 -0.170 0.000 0.748 366 L CB -1.223 40.839 42.059 0.004 0.000 0.891 366 L HN 0.217 nan 8.230 nan 0.000 0.431 367 G N -1.090 107.673 108.800 -0.062 0.000 2.440 367 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 367 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 367 G C 1.599 176.470 174.900 -0.048 0.000 1.154 367 G CA 0.950 46.021 45.100 -0.048 0.000 0.767 367 G HN 0.688 nan 8.290 nan 0.000 0.552 368 A N 0.530 123.322 122.820 -0.046 0.000 1.902 368 A HA 0.048 4.368 4.320 0.000 0.000 0.217 368 A C 2.478 180.024 177.584 -0.062 0.000 1.181 368 A CA 1.833 53.847 52.037 -0.039 0.000 0.623 368 A CB -0.338 18.639 19.000 -0.038 0.000 0.818 368 A HN 0.390 nan 8.150 nan 0.000 0.443 369 M N -1.490 118.038 119.600 -0.120 0.000 2.175 369 M HA -0.090 4.390 4.480 0.000 0.000 0.264 369 M C 2.382 178.593 176.300 -0.149 0.000 1.063 369 M CA 1.544 56.761 55.300 -0.138 0.000 1.119 369 M CB -0.286 32.167 32.600 -0.244 0.000 1.377 369 M HN 0.465 nan 8.290 nan 0.000 0.415 370 R N 0.696 121.091 120.500 -0.175 0.000 2.091 370 R HA -0.157 4.183 4.340 0.000 0.000 0.238 370 R C 2.095 178.342 176.300 -0.088 0.000 1.136 370 R CA 1.780 57.790 56.100 -0.150 0.000 0.959 370 R CB -0.221 29.989 30.300 -0.149 0.000 0.856 370 R HN 0.366 nan 8.270 nan 0.000 0.437 371 A N 1.028 123.818 122.820 -0.050 0.000 1.873 371 A HA -0.093 4.227 4.320 0.000 0.000 0.215 371 A C 2.235 179.806 177.584 -0.023 0.000 1.186 371 A CA 1.012 53.041 52.037 -0.013 0.000 0.616 371 A CB -0.533 18.474 19.000 0.012 0.000 0.823 371 A HN 0.326 nan 8.150 nan 0.000 0.442 372 L N -0.736 120.471 121.223 -0.026 0.000 2.079 372 L HA -0.203 4.137 4.340 0.000 0.000 0.210 372 L C 2.944 179.789 176.870 -0.040 0.000 1.081 372 L CA 1.158 55.991 54.840 -0.011 0.000 0.752 372 L CB -0.393 41.674 42.059 0.013 0.000 0.896 372 L HN 0.446 nan 8.230 nan 0.000 0.433 373 A N -1.890 120.881 122.820 -0.083 0.000 2.067 373 A HA -0.070 4.250 4.320 0.000 0.000 0.217 373 A C 2.106 179.527 177.584 -0.271 0.000 1.156 373 A CA 1.699 53.649 52.037 -0.144 0.000 0.683 373 A CB -0.291 18.619 19.000 -0.149 0.000 0.808 373 A HN 0.375 nan 8.150 nan 0.000 0.455 374 T N -1.188 113.230 114.554 -0.227 0.000 3.364 374 T HA 0.108 4.458 4.350 0.000 0.000 0.190 374 T C 1.304 175.967 174.700 -0.062 0.000 0.798 374 T CA 0.843 62.767 62.100 -0.294 0.000 1.773 374 T CB 0.059 68.858 68.868 -0.116 0.000 2.078 374 T HN 0.411 nan 8.240 nan 0.000 0.437 375 E N -0.263 119.975 120.200 0.062 0.000 2.476 375 E HA 0.427 4.777 4.350 0.000 0.000 0.199 375 E C 0.420 177.065 176.600 0.076 0.000 1.021 375 E CA -0.033 56.448 56.400 0.135 0.000 0.907 375 E CB 1.044 30.835 29.700 0.152 0.000 0.974 375 E HN 0.670 nan 8.360 nan 0.000 0.489 376 G N 0.962 109.787 108.800 0.041 0.000 2.316 376 G HA2 -0.092 3.868 3.960 0.000 0.000 0.468 376 G HA3 -0.092 3.868 3.960 0.000 0.000 0.468 376 G C -0.229 174.688 174.900 0.030 0.000 1.523 376 G CA -0.754 44.367 45.100 0.034 0.000 0.972 376 G HN 0.028 nan 8.290 nan 0.000 0.667 377 I N -0.015 120.572 120.570 0.028 0.000 2.761 377 I HA 0.135 4.305 4.170 0.000 0.000 0.261 377 I C 1.309 177.443 176.117 0.028 0.000 1.198 377 I CA 1.165 62.482 61.300 0.028 0.000 1.482 377 I CB -0.283 37.735 38.000 0.031 0.000 1.100 377 I HN 0.546 nan 8.210 nan 0.000 0.445 378 Q N 0.000 119.817 119.800 0.028 0.000 2.315 378 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 378 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 378 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 378 Q HN 0.000 nan 8.270 nan 0.000 0.481