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 2ekd_1_A DATA FIRST_RESID 2 DATA SEQUENCE NSEKFFKLFR VGETVLVEYS GTSRAELLLY YIVNNSKLPI VVDDILDTYY DATA SEQUENCE EFYTRLKVAG FDVAPLENVQ VIKXGGTKDI GRVIGRLNIS KYVISEQEYX DATA SEQUENCE EIVSQLKDYP VINPVLGLHK LILLGNTFEN INVVKXVSNY VGREERIAFY DATA SEQUENCE FVNRNVIEKH SSPILDLLEE VVTSILEITD SGIIIKKSIK DEIAGKIVSP DATA SEQUENCE LL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.639 175.510 0.215 0.000 1.280 2 N CA 0.000 53.130 53.050 0.134 0.000 0.885 2 N CB 0.000 38.567 38.487 0.134 0.000 1.341 3 S N -2.088 113.725 115.700 0.188 0.000 3.792 3 S HA 0.226 4.696 4.470 0.000 0.000 0.229 3 S C 0.324 175.013 174.600 0.148 0.000 1.118 3 S CA 0.069 58.356 58.200 0.145 0.000 0.877 3 S CB -0.328 62.916 63.200 0.074 0.000 1.077 3 S HN 0.485 nan 8.310 nan 0.000 0.546 4 E N 1.371 121.672 120.200 0.169 0.000 2.385 4 E HA 0.159 4.509 4.350 0.000 0.000 0.194 4 E C 1.384 178.120 176.600 0.228 0.000 1.013 4 E CA 0.394 56.936 56.400 0.237 0.000 0.866 4 E CB 0.091 29.896 29.700 0.175 0.000 0.832 4 E HN 0.312 nan 8.360 nan 0.000 0.500 5 K N -0.052 120.452 120.400 0.173 0.000 2.288 5 K HA -0.068 4.252 4.320 0.000 0.000 0.201 5 K C 1.888 178.558 176.600 0.117 0.000 1.048 5 K CA 0.201 56.562 56.287 0.124 0.000 0.956 5 K CB -0.434 32.123 32.500 0.094 0.000 0.746 5 K HN 0.137 nan 8.250 nan 0.000 0.461 6 F N 1.208 121.165 119.950 0.011 0.000 2.051 6 F HA -0.192 4.335 4.527 -0.000 0.000 0.296 6 F C 1.801 177.590 175.800 -0.017 0.000 1.122 6 F CA 1.400 59.372 58.000 -0.047 0.000 1.201 6 F CB -0.420 38.542 39.000 -0.063 0.000 0.978 6 F HN -0.149 nan 8.300 nan 0.000 0.472 7 F N 0.826 120.935 119.950 0.266 0.000 2.269 7 F HA -0.153 4.374 4.527 0.000 0.000 0.301 7 F C 2.136 177.991 175.800 0.092 0.000 1.082 7 F CA 1.023 59.185 58.000 0.269 0.000 1.360 7 F CB -0.919 38.264 39.000 0.305 0.000 1.041 7 F HN -0.097 nan 8.300 nan 0.000 0.512 8 K N 0.381 120.862 120.400 0.135 0.000 2.362 8 K HA -0.008 4.312 4.320 0.000 0.000 0.200 8 K C 2.044 178.540 176.600 -0.173 0.000 1.046 8 K CA 0.578 56.880 56.287 0.025 0.000 0.952 8 K CB -0.713 31.805 32.500 0.030 0.000 0.753 8 K HN 0.357 nan 8.250 nan 0.000 0.466 9 L N -0.073 120.851 121.223 -0.498 0.000 2.353 9 L HA -0.078 4.262 4.340 0.000 0.000 0.220 9 L C 0.271 176.637 176.870 -0.840 0.000 1.133 9 L CA 0.704 55.050 54.840 -0.824 0.000 0.798 9 L CB -0.206 41.031 42.059 -1.370 0.000 0.922 9 L HN -0.049 nan 8.230 nan 0.000 0.445 10 F N -1.436 118.500 119.950 -0.023 0.000 2.598 10 F HA 0.545 5.072 4.527 0.000 0.000 0.327 10 F C 0.424 176.235 175.800 0.019 0.000 1.057 10 F CA -1.140 56.850 58.000 -0.016 0.000 0.957 10 F CB 0.890 39.872 39.000 -0.030 0.000 1.278 10 F HN -0.322 nan 8.300 nan 0.000 0.484 11 R N 0.180 120.798 120.500 0.198 0.000 2.668 11 R HA 0.657 4.997 4.340 0.000 0.000 0.279 11 R C -1.160 175.199 176.300 0.098 0.000 0.976 11 R CA -1.200 54.968 56.100 0.114 0.000 0.978 11 R CB 2.032 32.373 30.300 0.067 0.000 1.133 11 R HN 0.374 nan 8.270 nan 0.000 0.484 12 V N 1.633 121.592 119.914 0.074 0.000 2.788 12 V HA 0.079 4.200 4.120 0.000 0.000 0.307 12 V C 1.417 177.529 176.094 0.029 0.000 1.069 12 V CA 2.089 64.421 62.300 0.053 0.000 1.173 12 V CB 0.944 32.791 31.823 0.041 0.000 0.925 12 V HN 1.146 nan 8.190 nan 0.000 0.492 13 G N 3.070 111.880 108.800 0.016 0.000 2.217 13 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 13 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 13 G C 0.182 175.081 174.900 -0.001 0.000 0.990 13 G CA 0.201 45.306 45.100 0.008 0.000 0.627 13 G HN 0.652 nan 8.290 nan 0.000 0.522 14 E N 0.538 120.727 120.200 -0.018 0.000 2.392 14 E HA 0.451 4.801 4.350 0.000 0.000 0.259 14 E C -0.385 176.150 176.600 -0.109 0.000 1.108 14 E CA 0.478 56.846 56.400 -0.052 0.000 0.916 14 E CB 0.606 30.277 29.700 -0.049 0.000 0.989 14 E HN 0.112 nan 8.360 nan 0.000 0.432 15 T N 1.542 116.032 114.554 -0.107 0.000 2.815 15 T HA 0.301 4.651 4.350 0.000 0.000 0.289 15 T C -0.727 173.869 174.700 -0.174 0.000 1.000 15 T CA -0.544 61.501 62.100 -0.090 0.000 0.958 15 T CB 0.855 69.706 68.868 -0.029 0.000 0.944 15 T HN 0.091 nan 8.240 nan 0.000 0.442 16 V N 4.910 124.641 119.914 -0.306 0.000 2.370 16 V HA 0.452 4.572 4.120 0.000 0.000 0.279 16 V C -0.168 175.867 176.094 -0.099 0.000 1.029 16 V CA -0.894 61.196 62.300 -0.349 0.000 0.870 16 V CB 1.415 32.702 31.823 -0.892 0.000 0.984 16 V HN 0.667 nan 8.190 nan 0.000 0.451 17 L N 6.911 128.103 121.223 -0.053 0.000 2.257 17 L HA 0.525 4.865 4.340 0.000 0.000 0.290 17 L C -0.270 176.604 176.870 0.007 0.000 1.044 17 L CA 0.292 55.138 54.840 0.011 0.000 0.810 17 L CB 1.388 43.433 42.059 -0.025 0.000 1.193 17 L HN 0.466 nan 8.230 nan 0.000 0.425 18 V N 5.416 125.324 119.914 -0.009 0.000 2.311 18 V HA 0.355 4.476 4.120 0.000 0.000 0.275 18 V C -0.027 176.084 176.094 0.029 0.000 1.022 18 V CA -0.656 61.588 62.300 -0.095 0.000 0.830 18 V CB 0.848 32.338 31.823 -0.555 0.000 1.012 18 V HN 0.721 nan 8.190 nan 0.000 0.452 19 E N 4.999 125.231 120.200 0.052 0.000 2.197 19 E HA 0.601 4.951 4.350 0.000 0.000 0.281 19 E C -1.090 175.588 176.600 0.130 0.000 0.995 19 E CA -0.395 56.030 56.400 0.041 0.000 0.808 19 E CB 1.672 31.372 29.700 -0.000 0.000 1.093 19 E HN 0.742 nan 8.360 nan 0.000 0.394 20 Y N -0.361 119.950 120.300 0.018 0.000 2.728 20 Y HA 0.681 5.231 4.550 0.000 0.000 0.330 20 Y C -0.680 175.219 175.900 -0.001 0.000 1.234 20 Y CA -1.124 56.992 58.100 0.026 0.000 1.070 20 Y CB 0.951 39.460 38.460 0.082 0.000 1.300 20 Y HN 0.455 nan 8.280 nan 0.000 0.467 21 S N -1.107 114.717 115.700 0.207 0.000 2.740 21 S HA 0.573 5.043 4.470 0.000 0.000 0.300 21 S C 0.791 175.511 174.600 0.199 0.000 1.147 21 S CA -0.489 57.751 58.200 0.068 0.000 0.871 21 S CB 1.128 64.343 63.200 0.024 0.000 1.173 21 S HN 1.494 nan 8.310 nan 0.000 0.510 22 G N 0.351 109.207 108.800 0.094 0.000 2.479 22 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 22 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 22 G C 1.112 176.044 174.900 0.053 0.000 1.115 22 G CA 1.355 46.507 45.100 0.086 0.000 0.757 22 G HN 1.147 nan 8.290 nan 0.000 0.560 23 T N -2.863 111.720 114.554 0.048 0.000 3.086 23 T HA 0.243 4.593 4.350 0.000 0.000 0.250 23 T C 2.136 176.849 174.700 0.022 0.000 1.074 23 T CA 0.798 62.912 62.100 0.023 0.000 0.988 23 T CB 0.413 69.292 68.868 0.017 0.000 0.988 23 T HN 0.062 nan 8.240 nan 0.000 0.530 24 S N 1.840 117.573 115.700 0.054 0.000 2.436 24 S HA 0.124 4.594 4.470 0.000 0.000 0.228 24 S C 0.706 175.288 174.600 -0.030 0.000 1.014 24 S CA -0.152 58.074 58.200 0.044 0.000 0.950 24 S CB -0.302 62.978 63.200 0.135 0.000 0.784 24 S HN 0.603 nan 8.310 nan 0.000 0.504 25 R N -0.082 120.365 120.500 -0.088 0.000 3.209 25 R HA -0.188 4.152 4.340 0.000 0.000 0.252 25 R C 0.859 177.029 176.300 -0.215 0.000 0.958 25 R CA 0.353 56.350 56.100 -0.172 0.000 0.651 25 R CB -2.063 28.166 30.300 -0.118 0.000 1.142 25 R HN 0.458 nan 8.270 nan 0.000 0.441 26 A N 1.404 124.026 122.820 -0.330 0.000 2.070 26 A HA -0.202 4.118 4.320 0.000 0.000 0.220 26 A C 2.120 179.605 177.584 -0.165 0.000 1.159 26 A CA 1.487 53.358 52.037 -0.276 0.000 0.656 26 A CB -0.213 18.340 19.000 -0.747 0.000 0.800 26 A HN 0.674 nan 8.150 nan 0.000 0.453 27 E N 0.866 120.798 120.200 -0.447 0.000 2.209 27 E HA -0.210 4.140 4.350 0.000 0.000 0.196 27 E C 1.802 178.314 176.600 -0.146 0.000 0.993 27 E CA 1.272 57.496 56.400 -0.292 0.000 0.819 27 E CB -0.766 28.634 29.700 -0.499 0.000 0.745 27 E HN 0.654 nan 8.360 nan 0.000 0.477 28 L N 0.088 121.198 121.223 -0.189 0.000 2.046 28 L HA -0.167 4.173 4.340 0.000 0.000 0.208 28 L C 2.723 179.613 176.870 0.034 0.000 1.077 28 L CA 0.933 55.690 54.840 -0.138 0.000 0.747 28 L CB -0.478 41.522 42.059 -0.098 0.000 0.896 28 L HN 0.152 nan 8.230 nan 0.000 0.432 29 L N -0.440 120.825 121.223 0.069 0.000 2.156 29 L HA -0.148 4.192 4.340 0.000 0.000 0.208 29 L C 2.217 179.231 176.870 0.239 0.000 1.095 29 L CA 1.343 56.263 54.840 0.133 0.000 0.770 29 L CB -0.375 41.801 42.059 0.196 0.000 0.914 29 L HN 0.108 nan 8.230 nan 0.000 0.439 30 L N -1.391 119.939 121.223 0.178 0.000 2.017 30 L HA -0.219 4.121 4.340 0.000 0.000 0.208 30 L C 2.378 179.291 176.870 0.072 0.000 1.073 30 L CA 1.891 56.725 54.840 -0.011 0.000 0.745 30 L CB -1.077 40.867 42.059 -0.192 0.000 0.894 30 L HN 0.406 nan 8.230 nan 0.000 0.432 31 Y N -0.941 119.348 120.300 -0.019 0.000 2.114 31 Y HA -0.378 4.172 4.550 0.000 0.000 0.282 31 Y C 2.590 178.524 175.900 0.056 0.000 1.165 31 Y CA 2.307 60.397 58.100 -0.017 0.000 1.148 31 Y CB -0.841 37.536 38.460 -0.138 0.000 0.972 31 Y HN 0.427 nan 8.280 nan 0.000 0.504 32 Y N 0.088 120.391 120.300 0.005 0.000 2.128 32 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 32 Y C 2.226 178.045 175.900 -0.136 0.000 1.154 32 Y CA 2.207 60.255 58.100 -0.087 0.000 1.149 32 Y CB -0.586 37.796 38.460 -0.129 0.000 0.976 32 Y HN 0.170 nan 8.280 nan 0.000 0.505 33 I N -1.067 119.508 120.570 0.008 0.000 2.252 33 I HA -0.287 3.883 4.170 0.000 0.000 0.245 33 I C 2.142 178.277 176.117 0.031 0.000 1.102 33 I CA 1.194 62.508 61.300 0.023 0.000 1.385 33 I CB -0.390 37.630 38.000 0.033 0.000 1.064 33 I HN 0.131 nan 8.210 nan 0.000 0.414 34 V N 0.613 120.485 119.914 -0.071 0.000 2.379 34 V HA -0.220 3.900 4.120 0.000 0.000 0.245 34 V C 1.976 177.969 176.094 -0.169 0.000 1.044 34 V CA 1.981 64.222 62.300 -0.099 0.000 1.036 34 V CB -0.776 30.994 31.823 -0.088 0.000 0.664 34 V HN 0.433 nan 8.190 nan 0.000 0.453 35 N N 0.186 118.694 118.700 -0.320 0.000 2.467 35 N HA -0.035 4.705 4.740 0.000 0.000 0.184 35 N C 1.212 176.591 175.510 -0.218 0.000 1.106 35 N CA 0.633 53.477 53.050 -0.342 0.000 0.892 35 N CB 0.012 38.116 38.487 -0.638 0.000 0.969 35 N HN 0.415 nan 8.380 nan 0.000 0.454 36 N N -1.249 117.330 118.700 -0.201 0.000 2.171 36 N HA 0.017 4.757 4.740 0.000 0.000 0.212 36 N C -0.678 174.887 175.510 0.090 0.000 1.184 36 N CA 0.020 52.989 53.050 -0.135 0.000 0.888 36 N CB 0.680 38.915 38.487 -0.420 0.000 1.038 36 N HN -0.022 nan 8.380 nan 0.000 0.517 37 S N 0.733 116.470 115.700 0.062 0.000 2.499 37 S HA 0.216 4.686 4.470 0.000 0.000 0.275 37 S C 1.081 175.619 174.600 -0.103 0.000 1.257 37 S CA -0.203 57.950 58.200 -0.078 0.000 1.050 37 S CB 1.073 64.184 63.200 -0.149 0.000 0.937 37 S HN -0.079 nan 8.310 nan 0.000 0.490 38 K N 3.671 123.996 120.400 -0.125 0.000 2.186 38 K HA 0.319 4.639 4.320 0.000 0.000 0.202 38 K C 0.403 176.945 176.600 -0.096 0.000 1.052 38 K CA 0.551 56.791 56.287 -0.079 0.000 0.965 38 K CB -0.198 32.276 32.500 -0.045 0.000 0.746 38 K HN 0.603 nan 8.250 nan 0.000 0.457 39 L N 1.625 122.759 121.223 -0.148 0.000 2.472 39 L HA 0.171 4.511 4.340 0.000 0.000 0.260 39 L C -2.021 174.789 176.870 -0.102 0.000 1.209 39 L CA -2.096 52.675 54.840 -0.115 0.000 0.817 39 L CB -0.073 41.907 42.059 -0.131 0.000 1.106 39 L HN -0.103 nan 8.230 nan 0.000 0.479 40 P HA 0.102 nan 4.420 nan 0.000 0.271 40 P C -0.884 176.374 177.300 -0.070 0.000 1.218 40 P CA -0.036 63.018 63.100 -0.077 0.000 0.780 40 P CB 0.481 32.127 31.700 -0.089 0.000 0.901 41 I N 3.183 123.712 120.570 -0.068 0.000 2.339 41 I HA 0.234 4.404 4.170 0.000 0.000 0.290 41 I C -0.285 175.788 176.117 -0.074 0.000 0.994 41 I CA -0.511 60.751 61.300 -0.064 0.000 1.191 41 I CB 1.322 39.284 38.000 -0.064 0.000 1.343 41 I HN 0.031 nan 8.210 nan 0.000 0.458 42 V N 7.496 127.368 119.914 -0.070 0.000 2.409 42 V HA 0.371 4.491 4.120 0.000 0.000 0.290 42 V C 0.014 176.033 176.094 -0.125 0.000 1.017 42 V CA -0.725 61.523 62.300 -0.088 0.000 0.841 42 V CB 2.189 33.979 31.823 -0.054 0.000 1.003 42 V HN 0.394 nan 8.190 nan 0.000 0.426 43 V N 3.702 123.490 119.914 -0.211 0.000 2.439 43 V HA 0.415 4.535 4.120 0.000 0.000 0.282 43 V C -0.271 175.672 176.094 -0.252 0.000 1.039 43 V CA -0.546 61.563 62.300 -0.318 0.000 0.913 43 V CB 1.796 33.224 31.823 -0.657 0.000 0.983 43 V HN 0.776 nan 8.190 nan 0.000 0.460 44 D N 3.318 123.586 120.400 -0.220 0.000 2.396 44 D HA 0.223 4.864 4.640 0.000 0.000 0.225 44 D C -0.496 175.692 176.300 -0.187 0.000 1.121 44 D CA -0.127 53.779 54.000 -0.157 0.000 0.853 44 D CB 1.493 42.191 40.800 -0.170 0.000 1.043 44 D HN 0.566 nan 8.370 nan 0.000 0.500 45 D N 2.861 123.173 120.400 -0.146 0.000 2.428 45 D HA 0.201 4.841 4.640 0.000 0.000 0.221 45 D C -0.312 175.964 176.300 -0.041 0.000 1.123 45 D CA -0.443 53.497 54.000 -0.100 0.000 0.869 45 D CB 0.284 41.053 40.800 -0.051 0.000 1.032 45 D HN 0.265 nan 8.370 nan 0.000 0.506 46 I N 4.673 125.217 120.570 -0.042 0.000 2.325 46 I HA 0.156 4.326 4.170 0.000 0.000 0.291 46 I C 0.757 176.875 176.117 0.002 0.000 1.019 46 I CA -0.749 60.538 61.300 -0.022 0.000 1.302 46 I CB 0.794 38.774 38.000 -0.033 0.000 1.401 46 I HN 0.421 nan 8.210 nan 0.000 0.485 47 L N 7.412 128.644 121.223 0.015 0.000 3.795 47 L HA -0.264 4.076 4.340 0.000 0.000 0.489 47 L C -0.155 176.746 176.870 0.053 0.000 1.259 47 L CA 0.119 54.976 54.840 0.028 0.000 0.765 47 L CB -1.676 40.398 42.059 0.024 0.000 1.519 47 L HN 0.805 nan 8.230 nan 0.000 0.842 48 D N -1.843 118.594 120.400 0.061 0.000 2.811 48 D HA -0.203 4.437 4.640 0.000 0.000 0.231 48 D C 1.285 177.702 176.300 0.195 0.000 1.157 48 D CA 1.476 55.540 54.000 0.107 0.000 0.716 48 D CB -0.784 40.045 40.800 0.048 0.000 1.077 48 D HN 0.619 nan 8.370 nan 0.000 0.428 49 T N -1.286 113.367 114.554 0.165 0.000 2.985 49 T HA -0.153 4.197 4.350 0.000 0.000 0.266 49 T C 1.526 176.376 174.700 0.250 0.000 1.076 49 T CA 0.633 62.863 62.100 0.215 0.000 1.135 49 T CB -0.075 68.873 68.868 0.134 0.000 0.890 49 T HN 0.323 nan 8.240 nan 0.000 0.480 50 Y N 1.035 121.342 120.300 0.012 0.000 2.224 50 Y HA -0.134 4.416 4.550 0.000 0.000 0.289 50 Y C 2.086 178.075 175.900 0.149 0.000 1.146 50 Y CA 0.342 58.428 58.100 -0.024 0.000 1.182 50 Y CB -0.733 37.689 38.460 -0.065 0.000 0.983 50 Y HN 0.355 nan 8.280 nan 0.000 0.524 51 Y N 1.045 121.379 120.300 0.057 0.000 2.224 51 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 51 Y C 2.058 178.034 175.900 0.126 0.000 1.146 51 Y CA 2.195 60.301 58.100 0.010 0.000 1.182 51 Y CB -0.283 38.186 38.460 0.016 0.000 0.983 51 Y HN 0.262 nan 8.280 nan 0.000 0.524 52 E N -0.617 119.702 120.200 0.198 0.000 2.047 52 E HA -0.173 4.178 4.350 0.000 0.000 0.191 52 E C 1.953 178.594 176.600 0.069 0.000 0.987 52 E CA 1.321 57.788 56.400 0.112 0.000 0.799 52 E CB -0.454 29.402 29.700 0.260 0.000 0.752 52 E HN 0.415 nan 8.360 nan 0.000 0.449 53 F N 0.380 120.291 119.950 -0.065 0.000 2.095 53 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 53 F C 2.383 178.070 175.800 -0.187 0.000 1.104 53 F CA 1.321 59.250 58.000 -0.118 0.000 1.232 53 F CB -0.889 38.066 39.000 -0.075 0.000 0.987 53 F HN 0.082 nan 8.300 nan 0.000 0.475 54 Y N 1.258 121.460 120.300 -0.164 0.000 2.097 54 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 54 Y C 2.846 178.570 175.900 -0.293 0.000 1.152 54 Y CA 2.607 60.526 58.100 -0.302 0.000 1.136 54 Y CB -0.963 37.226 38.460 -0.451 0.000 0.975 54 Y HN 0.159 nan 8.280 nan 0.000 0.498 55 T N -1.595 112.784 114.554 -0.291 0.000 2.788 55 T HA -0.211 4.139 4.350 0.000 0.000 0.268 55 T C 1.973 176.492 174.700 -0.302 0.000 1.044 55 T CA 1.613 63.492 62.100 -0.369 0.000 1.139 55 T CB -0.469 68.140 68.868 -0.431 0.000 0.867 55 T HN 0.331 nan 8.240 nan 0.000 0.454 56 R N 0.438 120.780 120.500 -0.263 0.000 2.075 56 R HA 0.212 4.552 4.340 0.000 0.000 0.232 56 R C 2.547 178.688 176.300 -0.265 0.000 1.126 56 R CA 1.140 57.098 56.100 -0.237 0.000 0.963 56 R CB -0.515 29.631 30.300 -0.257 0.000 0.858 56 R HN 0.407 nan 8.270 nan 0.000 0.435 57 L N 0.294 121.308 121.223 -0.348 0.000 2.093 57 L HA -0.150 4.190 4.340 0.000 0.000 0.208 57 L C 2.498 179.222 176.870 -0.243 0.000 1.085 57 L CA 1.297 55.880 54.840 -0.430 0.000 0.755 57 L CB -0.356 41.369 42.059 -0.558 0.000 0.904 57 L HN 0.153 nan 8.230 nan 0.000 0.435 58 K N 0.169 120.358 120.400 -0.352 0.000 2.026 58 K HA -0.163 4.157 4.320 0.000 0.000 0.208 58 K C 1.966 178.469 176.600 -0.162 0.000 1.048 58 K CA 1.509 57.613 56.287 -0.305 0.000 0.929 58 K CB -0.000 32.214 32.500 -0.476 0.000 0.713 58 K HN 0.079 nan 8.250 nan 0.000 0.439 59 V N 1.100 120.921 119.914 -0.155 0.000 2.515 59 V HA -0.180 3.940 4.120 0.000 0.000 0.250 59 V C 2.200 178.261 176.094 -0.055 0.000 1.058 59 V CA 1.808 64.050 62.300 -0.096 0.000 1.064 59 V CB -0.533 31.233 31.823 -0.095 0.000 0.675 59 V HN 0.451 nan 8.190 nan 0.000 0.461 60 A N -0.412 122.398 122.820 -0.016 0.000 2.209 60 A HA 0.338 4.658 4.320 0.000 0.000 0.212 60 A C 1.993 179.602 177.584 0.040 0.000 1.158 60 A CA 1.112 53.193 52.037 0.072 0.000 0.742 60 A CB -0.552 18.583 19.000 0.226 0.000 0.790 60 A HN 1.221 nan 8.150 nan 0.000 0.472 61 G N -2.348 106.451 108.800 -0.003 0.000 2.141 61 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 61 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 61 G C -0.068 174.734 174.900 -0.164 0.000 0.984 61 G CA 0.003 45.043 45.100 -0.100 0.000 0.660 61 G HN 0.279 nan 8.290 nan 0.000 0.525 62 F N 1.086 120.885 119.950 -0.252 0.000 2.410 62 F HA 0.481 5.008 4.527 0.000 0.000 0.334 62 F C 0.853 176.526 175.800 -0.211 0.000 1.134 62 F CA -0.539 57.267 58.000 -0.324 0.000 1.227 62 F CB 0.810 39.435 39.000 -0.625 0.000 1.194 62 F HN 0.064 nan 8.300 nan 0.000 0.571 63 D N 1.553 121.990 120.400 0.062 0.000 2.352 63 D HA 0.168 4.808 4.640 0.000 0.000 0.245 63 D C 0.505 176.931 176.300 0.210 0.000 1.224 63 D CA -0.203 53.860 54.000 0.105 0.000 0.879 63 D CB 0.846 41.718 40.800 0.121 0.000 1.057 63 D HN 0.306 nan 8.370 nan 0.000 0.491 64 V N 2.028 122.010 119.914 0.114 0.000 3.596 64 V HA 0.310 4.430 4.120 0.000 0.000 0.289 64 V C 1.936 178.153 176.094 0.206 0.000 1.336 64 V CA 0.433 62.826 62.300 0.154 0.000 1.137 64 V CB -0.443 31.306 31.823 -0.122 0.000 0.966 64 V HN 0.487 nan 8.190 nan 0.000 0.428 65 A N 1.471 124.388 122.820 0.161 0.000 1.948 65 A HA -0.048 4.272 4.320 0.000 0.000 0.220 65 A C 0.588 178.247 177.584 0.124 0.000 1.177 65 A CA 2.239 54.355 52.037 0.132 0.000 0.636 65 A CB -1.717 17.338 19.000 0.092 0.000 0.815 65 A HN 0.619 nan 8.150 nan 0.000 0.449 66 P HA -0.114 nan 4.420 nan 0.000 0.218 66 P C 1.293 178.651 177.300 0.098 0.000 1.148 66 P CA 0.812 63.950 63.100 0.064 0.000 0.822 66 P CB -0.111 31.581 31.700 -0.014 0.000 0.784 67 L N -0.636 120.693 121.223 0.178 0.000 2.156 67 L HA -0.092 4.248 4.340 0.000 0.000 0.208 67 L C 2.029 179.036 176.870 0.228 0.000 1.095 67 L CA 1.313 56.304 54.840 0.251 0.000 0.770 67 L CB -0.854 41.376 42.059 0.285 0.000 0.914 67 L HN 0.043 nan 8.230 nan 0.000 0.439 68 E N -0.018 120.285 120.200 0.172 0.000 2.358 68 E HA -0.071 4.279 4.350 0.000 0.000 0.195 68 E C 1.061 177.706 176.600 0.076 0.000 1.010 68 E CA 0.365 56.824 56.400 0.098 0.000 0.856 68 E CB 0.003 29.761 29.700 0.097 0.000 0.795 68 E HN 0.471 nan 8.360 nan 0.000 0.504 69 N N 0.945 119.690 118.700 0.075 0.000 2.280 69 N HA 0.010 4.750 4.740 0.000 0.000 0.192 69 N C 0.557 176.080 175.510 0.023 0.000 1.109 69 N CA 0.172 53.246 53.050 0.039 0.000 0.855 69 N CB 0.646 39.150 38.487 0.028 0.000 0.974 69 N HN 0.068 nan 8.380 nan 0.000 0.482 70 V N -0.791 119.147 119.914 0.040 0.000 3.083 70 V HA 0.261 4.381 4.120 0.000 0.000 0.306 70 V C 0.317 176.399 176.094 -0.021 0.000 1.077 70 V CA -0.852 61.447 62.300 -0.002 0.000 1.073 70 V CB 0.838 32.653 31.823 -0.012 0.000 1.081 70 V HN -0.009 nan 8.190 nan 0.000 0.474 71 Q N 1.239 121.006 119.800 -0.055 0.000 2.259 71 Q HA 0.690 5.030 4.340 0.000 0.000 0.246 71 Q C -1.015 174.930 176.000 -0.092 0.000 0.920 71 Q CA -0.498 55.267 55.803 -0.064 0.000 0.895 71 Q CB 1.898 30.592 28.738 -0.074 0.000 1.220 71 Q HN 0.735 nan 8.270 nan 0.000 0.439 72 V N 3.171 123.037 119.914 -0.079 0.000 2.760 72 V HA 0.457 4.577 4.120 0.000 0.000 0.309 72 V C -0.718 175.336 176.094 -0.066 0.000 1.077 72 V CA -0.680 61.558 62.300 -0.104 0.000 0.910 72 V CB 2.040 33.809 31.823 -0.091 0.000 1.008 72 V HN 0.645 nan 8.190 nan 0.000 0.424 73 I N 4.063 124.597 120.570 -0.060 0.000 2.354 73 I HA 0.426 4.596 4.170 0.000 0.000 0.286 73 I C 0.295 176.409 176.117 -0.005 0.000 1.007 73 I CA -0.479 60.817 61.300 -0.007 0.000 1.167 73 I CB 1.264 39.303 38.000 0.066 0.000 1.320 73 I HN 0.568 nan 8.210 nan 0.000 0.458 77 G N -2.246 106.556 108.800 0.004 0.000 2.787 77 G HA2 0.386 4.346 3.960 0.000 0.000 0.685 77 G HA3 0.386 4.346 3.960 0.000 0.000 0.685 77 G C 0.523 175.409 174.900 -0.022 0.000 1.437 77 G CA 0.733 45.830 45.100 -0.006 0.000 0.872 77 G HN 2.335 nan 8.290 nan 0.000 0.566 78 T N -2.857 111.668 114.554 -0.048 0.000 3.144 78 T HA 0.398 4.748 4.350 0.000 0.000 0.290 78 T C 0.262 174.902 174.700 -0.101 0.000 0.966 78 T CA 0.168 62.231 62.100 -0.061 0.000 0.907 78 T CB 0.384 69.217 68.868 -0.060 0.000 1.152 78 T HN 0.527 nan 8.240 nan 0.000 0.532 79 K N 3.027 123.348 120.400 -0.131 0.000 2.347 79 K HA 0.397 4.718 4.320 0.000 0.000 0.262 79 K C -1.182 175.369 176.600 -0.082 0.000 1.052 79 K CA -0.393 55.770 56.287 -0.206 0.000 0.946 79 K CB 1.287 33.499 32.500 -0.480 0.000 1.220 79 K HN 0.304 nan 8.250 nan 0.000 0.450 80 D N 3.165 123.529 120.400 -0.061 0.000 2.312 80 D HA 0.307 4.947 4.640 0.000 0.000 0.252 80 D C 0.260 176.534 176.300 -0.043 0.000 1.150 80 D CA -0.064 53.921 54.000 -0.025 0.000 0.870 80 D CB 1.226 42.011 40.800 -0.026 0.000 1.153 80 D HN 0.220 nan 8.370 nan 0.000 0.457 81 I N 1.028 121.584 120.570 -0.023 0.000 2.619 81 I HA 0.471 4.641 4.170 0.000 0.000 0.292 81 I C 0.943 177.084 176.117 0.039 0.000 1.100 81 I CA -0.302 60.909 61.300 -0.149 0.000 1.043 81 I CB 1.261 39.029 38.000 -0.387 0.000 1.239 81 I HN 0.592 nan 8.210 nan 0.000 0.420 82 G N 6.528 115.330 108.800 0.002 0.000 2.681 82 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 82 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 82 G C -0.417 174.504 174.900 0.034 0.000 1.353 82 G CA -0.766 44.388 45.100 0.091 0.000 0.872 82 G HN 0.635 nan 8.290 nan 0.000 0.557 83 R N -0.286 120.227 120.500 0.022 0.000 2.233 83 R HA 0.448 4.788 4.340 0.000 0.000 0.334 83 R C 0.068 176.360 176.300 -0.014 0.000 1.037 83 R CA -0.590 55.508 56.100 -0.002 0.000 0.920 83 R CB 1.296 31.590 30.300 -0.010 0.000 1.137 83 R HN 0.408 nan 8.270 nan 0.000 0.492 84 V N 6.038 125.945 119.914 -0.012 0.000 2.421 84 V HA -0.013 4.107 4.120 0.000 0.000 0.271 84 V C 1.564 177.642 176.094 -0.026 0.000 1.031 84 V CA 0.357 62.647 62.300 -0.018 0.000 1.032 84 V CB -0.009 31.808 31.823 -0.011 0.000 1.009 84 V HN 0.746 nan 8.190 nan 0.000 0.477 85 I N 1.975 122.523 120.570 -0.037 0.000 3.883 85 I HA 0.635 4.806 4.170 0.000 0.000 0.326 85 I C 0.806 176.897 176.117 -0.044 0.000 1.283 85 I CA 0.274 61.547 61.300 -0.045 0.000 1.161 85 I CB 0.320 38.283 38.000 -0.061 0.000 1.012 85 I HN 0.584 nan 8.210 nan 0.000 0.421 86 G N 1.131 109.912 108.800 -0.032 0.000 2.616 86 G HA2 0.611 4.571 3.960 0.000 0.000 0.294 86 G HA3 0.611 4.571 3.960 0.000 0.000 0.294 86 G C -1.571 173.329 174.900 -0.001 0.000 1.489 86 G CA -0.956 44.131 45.100 -0.022 0.000 0.836 86 G HN 0.113 nan 8.290 nan 0.000 0.527 87 R N 0.051 120.556 120.500 0.008 0.000 2.686 87 R HA 0.716 5.057 4.340 0.000 0.000 0.283 87 R C -1.133 175.185 176.300 0.029 0.000 0.978 87 R CA -0.784 55.325 56.100 0.015 0.000 0.897 87 R CB 2.535 32.838 30.300 0.005 0.000 1.192 87 R HN 0.380 nan 8.270 nan 0.000 0.457 88 L N 1.918 123.162 121.223 0.035 0.000 2.408 88 L HA 0.434 4.774 4.340 0.000 0.000 0.268 88 L C -0.557 176.327 176.870 0.023 0.000 0.986 88 L CA -0.787 54.078 54.840 0.042 0.000 0.820 88 L CB 2.469 44.571 42.059 0.072 0.000 1.303 88 L HN 0.583 nan 8.230 nan 0.000 0.411 89 N N 2.385 121.095 118.700 0.017 0.000 2.530 89 N HA 0.496 5.236 4.740 0.000 0.000 0.277 89 N C -0.910 174.600 175.510 -0.001 0.000 1.168 89 N CA -0.532 52.520 53.050 0.004 0.000 0.979 89 N CB 1.466 39.952 38.487 -0.002 0.000 1.141 89 N HN 0.386 nan 8.380 nan 0.000 0.459 90 I N 1.064 121.626 120.570 -0.013 0.000 2.315 90 I HA 0.171 4.341 4.170 0.000 0.000 0.291 90 I C -0.078 175.994 176.117 -0.076 0.000 1.006 90 I CA -0.164 61.121 61.300 -0.025 0.000 1.265 90 I CB 1.270 39.269 38.000 -0.003 0.000 1.387 90 I HN 0.394 nan 8.210 nan 0.000 0.475 91 S N 5.976 121.627 115.700 -0.082 0.000 2.594 91 S HA 0.362 4.832 4.470 0.000 0.000 0.296 91 S C -0.143 174.373 174.600 -0.140 0.000 1.124 91 S CA -0.638 57.492 58.200 -0.117 0.000 1.011 91 S CB 0.614 63.780 63.200 -0.056 0.000 1.016 91 S HN 0.675 nan 8.310 nan 0.000 0.485 92 K N 3.226 123.473 120.400 -0.256 0.000 3.035 92 K HA -0.215 4.105 4.320 0.000 0.000 0.262 92 K C -0.929 175.606 176.600 -0.110 0.000 1.024 92 K CA 0.958 57.121 56.287 -0.207 0.000 0.748 92 K CB -1.892 30.605 32.500 -0.006 0.000 1.247 92 K HN 0.830 nan 8.250 nan 0.000 0.482 93 Y N -3.765 116.550 120.300 0.024 0.000 3.929 93 Y HA -0.299 4.251 4.550 -0.000 0.000 0.225 93 Y C 0.308 176.208 175.900 0.001 0.000 1.200 93 Y CA 0.762 58.869 58.100 0.011 0.000 1.791 93 Y CB -2.231 36.237 38.460 0.015 0.000 1.561 93 Y HN 0.288 nan 8.280 nan 0.000 0.657 94 V N -2.520 117.431 119.914 0.063 0.000 3.226 94 V HA 0.882 5.002 4.120 0.000 0.000 0.304 94 V C 0.013 176.117 176.094 0.017 0.000 1.336 94 V CA -1.244 61.081 62.300 0.041 0.000 1.066 94 V CB 2.864 34.704 31.823 0.029 0.000 1.087 94 V HN 0.369 nan 8.190 nan 0.000 0.451 95 I N -1.307 119.272 120.570 0.015 0.000 2.957 95 I HA 0.792 4.962 4.170 0.000 0.000 0.310 95 I C 0.185 176.325 176.117 0.039 0.000 1.063 95 I CA -0.637 60.674 61.300 0.019 0.000 1.033 95 I CB 2.187 40.193 38.000 0.008 0.000 1.230 95 I HN 0.740 nan 8.210 nan 0.000 0.447 96 S N 1.787 117.521 115.700 0.057 0.000 2.414 96 S HA 0.144 4.614 4.470 0.000 0.000 0.290 96 S C 0.802 175.478 174.600 0.128 0.000 1.160 96 S CA -0.198 58.046 58.200 0.075 0.000 1.069 96 S CB -0.109 63.130 63.200 0.066 0.000 1.012 96 S HN 0.771 nan 8.310 nan 0.000 0.510 97 E N 3.442 123.724 120.200 0.136 0.000 2.204 97 E HA -0.193 4.157 4.350 0.000 0.000 0.195 97 E C 1.774 178.522 176.600 0.246 0.000 0.990 97 E CA 1.174 57.715 56.400 0.236 0.000 0.821 97 E CB 0.046 29.864 29.700 0.196 0.000 0.750 97 E HN 0.729 nan 8.360 nan 0.000 0.477 98 Q N 0.727 120.615 119.800 0.146 0.000 2.046 98 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 98 Q C 1.993 178.058 176.000 0.109 0.000 0.975 98 Q CA 1.435 57.305 55.803 0.112 0.000 0.836 98 Q CB -0.068 28.712 28.738 0.068 0.000 0.896 98 Q HN 0.275 nan 8.270 nan 0.000 0.428 99 E N -0.597 119.667 120.200 0.107 0.000 2.106 99 E HA -0.166 4.184 4.350 0.000 0.000 0.192 99 E C 0.230 176.892 176.600 0.102 0.000 0.984 99 E CA 0.098 56.548 56.400 0.084 0.000 0.806 99 E CB -0.010 29.734 29.700 0.073 0.000 0.750 99 E HN 0.302 nan 8.360 nan 0.000 0.458 103 I N 2.242 122.738 120.570 -0.123 0.000 2.226 103 I HA -0.174 3.996 4.170 0.000 0.000 0.245 103 I C 2.317 178.315 176.117 -0.198 0.000 1.100 103 I CA 1.717 62.926 61.300 -0.152 0.000 1.374 103 I CB -0.056 37.845 38.000 -0.166 0.000 1.057 103 I HN 0.194 nan 8.210 nan 0.000 0.413 104 V N -1.828 117.904 119.914 -0.303 0.000 3.573 104 V HA -0.031 4.089 4.120 0.000 0.000 0.270 104 V C 2.250 178.300 176.094 -0.073 0.000 1.221 104 V CA 1.118 63.279 62.300 -0.231 0.000 1.163 104 V CB -0.723 30.898 31.823 -0.337 0.000 0.847 104 V HN 0.471 nan 8.190 nan 0.000 0.468 105 S N 1.771 117.434 115.700 -0.061 0.000 2.474 105 S HA -0.256 4.214 4.470 0.000 0.000 0.235 105 S C 1.894 176.485 174.600 -0.015 0.000 0.997 105 S CA 1.246 59.443 58.200 -0.004 0.000 0.949 105 S CB -0.606 62.588 63.200 -0.010 0.000 0.766 105 S HN 0.904 nan 8.310 nan 0.000 0.517 106 Q N 0.574 120.344 119.800 -0.051 0.000 2.378 106 Q HA 0.205 4.545 4.340 0.000 0.000 0.205 106 Q C 0.410 176.349 176.000 -0.102 0.000 0.954 106 Q CA 0.204 55.968 55.803 -0.065 0.000 0.901 106 Q CB -0.574 28.122 28.738 -0.069 0.000 0.981 106 Q HN 0.506 nan 8.270 nan 0.000 0.483 107 L N 1.702 122.845 121.223 -0.133 0.000 2.367 107 L HA 0.154 4.494 4.340 0.000 0.000 0.275 107 L C 0.527 177.154 176.870 -0.404 0.000 1.129 107 L CA 0.178 54.845 54.840 -0.289 0.000 0.839 107 L CB 0.719 42.569 42.059 -0.347 0.000 1.133 107 L HN 0.127 nan 8.230 nan 0.000 0.453 108 K N 0.530 120.678 120.400 -0.420 0.000 2.520 108 K HA 0.114 4.434 4.320 0.000 0.000 0.206 108 K C -0.401 176.010 176.600 -0.316 0.000 1.122 108 K CA -0.160 55.942 56.287 -0.310 0.000 1.045 108 K CB 0.770 33.190 32.500 -0.134 0.000 0.932 108 K HN 0.379 nan 8.250 nan 0.000 0.571 109 D N 0.818 120.955 120.400 -0.439 0.000 2.514 109 D HA 0.096 4.736 4.640 0.000 0.000 0.267 109 D C -1.159 174.980 176.300 -0.267 0.000 1.165 109 D CA -0.353 53.492 54.000 -0.258 0.000 0.958 109 D CB 0.070 40.761 40.800 -0.181 0.000 0.992 109 D HN -0.049 nan 8.370 nan 0.000 0.506 110 Y N 1.682 121.968 120.300 -0.022 0.000 2.376 110 Y HA 0.425 4.975 4.550 0.000 0.000 0.325 110 Y C -1.173 174.718 175.900 -0.016 0.000 1.199 110 Y CA -1.788 56.301 58.100 -0.019 0.000 1.206 110 Y CB 0.401 38.854 38.460 -0.012 0.000 1.229 110 Y HN 0.214 nan 8.280 nan 0.000 0.480 111 P HA 0.460 nan 4.420 nan 0.000 0.278 111 P C -1.141 176.242 177.300 0.138 0.000 1.266 111 P CA -0.441 62.781 63.100 0.203 0.000 0.807 111 P CB 1.650 33.409 31.700 0.099 0.000 1.094 112 V N -2.418 117.588 119.914 0.154 0.000 3.001 112 V HA 0.529 4.649 4.120 0.000 0.000 0.314 112 V C -0.375 175.756 176.094 0.062 0.000 1.099 112 V CA -1.081 61.259 62.300 0.068 0.000 0.989 112 V CB 1.972 33.835 31.823 0.066 0.000 1.040 112 V HN 0.267 nan 8.190 nan 0.000 0.434 113 I N 3.167 123.753 120.570 0.026 0.000 2.325 113 I HA 0.371 4.542 4.170 0.000 0.000 0.291 113 I C 0.254 176.439 176.117 0.113 0.000 1.019 113 I CA 0.246 61.608 61.300 0.103 0.000 1.302 113 I CB 0.711 38.721 38.000 0.017 0.000 1.401 113 I HN 0.950 nan 8.210 nan 0.000 0.485 114 N N 8.480 127.288 118.700 0.179 0.000 2.816 114 N HA 0.340 5.080 4.740 0.000 0.000 0.236 114 N C -2.696 172.872 175.510 0.097 0.000 1.076 114 N CA -1.401 51.701 53.050 0.087 0.000 0.902 114 N CB 1.168 39.678 38.487 0.038 0.000 1.149 114 N HN 0.195 nan 8.380 nan 0.000 0.506 115 P HA 0.106 nan 4.420 nan 0.000 0.281 115 P C -0.927 176.293 177.300 -0.134 0.000 1.252 115 P CA -0.209 62.921 63.100 0.050 0.000 0.778 115 P CB 1.424 33.082 31.700 -0.070 0.000 0.895 116 V N 5.259 125.080 119.914 -0.154 0.000 2.409 116 V HA 0.397 4.517 4.120 0.000 0.000 0.291 116 V C 0.005 176.036 176.094 -0.106 0.000 1.020 116 V CA -0.456 61.664 62.300 -0.299 0.000 0.848 116 V CB 1.174 32.522 31.823 -0.790 0.000 0.990 116 V HN 0.341 nan 8.190 nan 0.000 0.430 117 L N 3.551 124.686 121.223 -0.146 0.000 2.346 117 L HA 0.849 5.189 4.340 0.000 0.000 0.274 117 L C 1.056 177.914 176.870 -0.020 0.000 1.007 117 L CA -0.401 54.378 54.840 -0.102 0.000 0.818 117 L CB 1.819 43.639 42.059 -0.399 0.000 1.284 117 L HN 0.836 nan 8.230 nan 0.000 0.424 118 G N 1.393 110.241 108.800 0.079 0.000 2.141 118 G HA2 -0.271 3.689 3.960 0.000 0.000 0.242 118 G HA3 -0.271 3.689 3.960 0.000 0.000 0.242 118 G C 0.463 175.218 174.900 -0.242 0.000 0.982 118 G CA 0.349 45.366 45.100 -0.137 0.000 0.662 118 G HN 0.567 nan 8.290 nan 0.000 0.527 119 L N 0.965 122.181 121.223 -0.012 0.000 2.042 119 L HA 0.026 4.366 4.340 0.000 0.000 0.210 119 L C 2.666 179.519 176.870 -0.029 0.000 1.076 119 L CA 3.193 58.064 54.840 0.052 0.000 0.749 119 L CB -0.568 41.633 42.059 0.236 0.000 0.893 119 L HN 0.671 nan 8.230 nan 0.000 0.432 120 H N -2.358 116.760 119.070 0.081 0.000 2.518 120 H HA -0.081 4.475 4.556 -0.000 0.000 0.289 120 H C 1.892 177.216 175.328 -0.007 0.000 1.051 120 H CA 1.149 57.213 56.048 0.026 0.000 1.280 120 H CB -0.489 29.278 29.762 0.009 0.000 1.380 120 H HN 0.339 nan 8.280 nan 0.000 0.566 121 K N 0.743 120.910 120.400 -0.388 0.000 2.062 121 K HA -0.016 4.304 4.320 0.000 0.000 0.205 121 K C 2.015 178.529 176.600 -0.144 0.000 1.051 121 K CA 1.167 57.330 56.287 -0.207 0.000 0.941 121 K CB -0.003 32.381 32.500 -0.194 0.000 0.719 121 K HN 0.313 nan 8.250 nan 0.000 0.440 122 L N 0.804 121.967 121.223 -0.100 0.000 2.141 122 L HA -0.154 4.186 4.340 0.000 0.000 0.209 122 L C 2.285 179.074 176.870 -0.134 0.000 1.094 122 L CA 1.013 55.821 54.840 -0.053 0.000 0.763 122 L CB -0.347 41.730 42.059 0.029 0.000 0.908 122 L HN 0.172 nan 8.230 nan 0.000 0.437 123 I N -0.693 119.818 120.570 -0.097 0.000 2.233 123 I HA -0.265 3.905 4.170 0.000 0.000 0.243 123 I C 2.395 178.362 176.117 -0.250 0.000 1.093 123 I CA 0.738 61.992 61.300 -0.077 0.000 1.380 123 I CB -0.137 37.876 38.000 0.022 0.000 1.067 123 I HN 0.186 nan 8.210 nan 0.000 0.413 124 L N 0.659 121.665 121.223 -0.362 0.000 2.131 124 L HA -0.159 4.181 4.340 0.000 0.000 0.210 124 L C 2.122 178.577 176.870 -0.691 0.000 1.092 124 L CA 1.842 56.250 54.840 -0.719 0.000 0.759 124 L CB -0.390 41.467 42.059 -0.337 0.000 0.903 124 L HN 0.161 nan 8.230 nan 0.000 0.435 125 L N -1.141 119.773 121.223 -0.515 0.000 2.209 125 L HA 0.159 4.500 4.340 0.000 0.000 0.207 125 L C 1.499 177.859 176.870 -0.850 0.000 1.094 125 L CA 0.379 54.833 54.840 -0.643 0.000 0.790 125 L CB -0.800 40.795 42.059 -0.773 0.000 0.932 125 L HN 0.379 nan 8.230 nan 0.000 0.447 126 G N -0.355 108.025 108.800 -0.700 0.000 2.535 126 G HA2 0.301 4.261 3.960 0.000 0.000 0.303 126 G HA3 0.301 4.261 3.960 0.000 0.000 0.303 126 G C -0.504 174.416 174.900 0.034 0.000 1.237 126 G CA -0.532 44.372 45.100 -0.328 0.000 0.986 126 G HN 0.249 nan 8.290 nan 0.000 0.494 127 N N -1.843 116.933 118.700 0.126 0.000 2.495 127 N HA 0.269 5.009 4.740 0.000 0.000 0.294 127 N C 1.179 176.766 175.510 0.129 0.000 1.276 127 N CA -0.107 53.026 53.050 0.139 0.000 0.973 127 N CB -0.259 38.316 38.487 0.147 0.000 1.143 127 N HN 0.244 nan 8.380 nan 0.000 0.589 128 T N -0.739 113.876 114.554 0.101 0.000 2.684 128 T HA -0.146 4.204 4.350 0.000 0.000 0.267 128 T C 1.253 176.021 174.700 0.113 0.000 1.036 128 T CA 1.316 63.464 62.100 0.080 0.000 1.148 128 T CB -0.614 68.292 68.868 0.062 0.000 0.863 128 T HN 0.433 nan 8.240 nan 0.000 0.436 129 F N 2.105 122.075 119.950 0.034 0.000 2.095 129 F HA -0.138 4.389 4.527 0.000 0.000 0.298 129 F C 2.246 178.077 175.800 0.052 0.000 1.104 129 F CA 1.552 59.574 58.000 0.037 0.000 1.232 129 F CB -0.325 38.698 39.000 0.038 0.000 0.987 129 F HN 0.235 nan 8.300 nan 0.000 0.475 130 E N -0.260 119.996 120.200 0.092 0.000 2.150 130 E HA -0.188 4.162 4.350 0.000 0.000 0.193 130 E C 1.868 178.455 176.600 -0.022 0.000 0.985 130 E CA 1.279 57.700 56.400 0.034 0.000 0.814 130 E CB -0.420 29.427 29.700 0.245 0.000 0.752 130 E HN 0.620 nan 8.360 nan 0.000 0.466 131 N N 0.735 119.437 118.700 0.004 0.000 2.188 131 N HA -0.107 4.633 4.740 0.000 0.000 0.184 131 N C 1.894 177.372 175.510 -0.053 0.000 1.018 131 N CA 0.655 53.705 53.050 -0.001 0.000 0.858 131 N CB -0.028 38.480 38.487 0.034 0.000 0.989 131 N HN 0.089 nan 8.380 nan 0.000 0.426 132 I N 1.385 121.892 120.570 -0.105 0.000 2.226 132 I HA -0.232 3.938 4.170 0.000 0.000 0.245 132 I C 1.670 177.683 176.117 -0.172 0.000 1.100 132 I CA 0.851 62.068 61.300 -0.137 0.000 1.374 132 I CB -0.232 37.668 38.000 -0.166 0.000 1.057 132 I HN 0.187 nan 8.210 nan 0.000 0.413 133 N N 0.440 118.991 118.700 -0.248 0.000 2.244 133 N HA -0.111 4.629 4.740 0.000 0.000 0.183 133 N C 1.900 177.353 175.510 -0.096 0.000 1.016 133 N CA 1.062 53.990 53.050 -0.203 0.000 0.866 133 N CB -0.273 38.069 38.487 -0.242 0.000 0.980 133 N HN 0.196 nan 8.380 nan 0.000 0.430 134 V N 0.684 120.560 119.914 -0.063 0.000 2.307 134 V HA -0.134 3.986 4.120 0.000 0.000 0.245 134 V C 2.425 178.499 176.094 -0.033 0.000 1.045 134 V CA 1.064 63.352 62.300 -0.019 0.000 1.024 134 V CB -0.473 31.354 31.823 0.005 0.000 0.651 134 V HN 0.043 nan 8.190 nan 0.000 0.449 135 V N -0.373 119.508 119.914 -0.056 0.000 2.407 135 V HA -0.168 3.952 4.120 0.000 0.000 0.248 135 V C 1.621 177.668 176.094 -0.078 0.000 1.055 135 V CA 1.398 63.654 62.300 -0.074 0.000 1.049 135 V CB -0.513 31.267 31.823 -0.071 0.000 0.662 135 V HN 0.501 nan 8.190 nan 0.000 0.455 139 S N 1.020 116.677 115.700 -0.072 0.000 2.447 139 S HA -0.133 4.337 4.470 0.000 0.000 0.233 139 S C 1.449 175.995 174.600 -0.091 0.000 1.006 139 S CA 1.657 59.811 58.200 -0.076 0.000 0.957 139 S CB -0.439 62.712 63.200 -0.081 0.000 0.773 139 S HN 0.578 nan 8.310 nan 0.000 0.507 140 N N 1.055 119.661 118.700 -0.157 0.000 2.289 140 N HA -0.034 4.707 4.740 0.000 0.000 0.184 140 N C 0.638 175.892 175.510 -0.427 0.000 1.016 140 N CA 1.212 54.063 53.050 -0.333 0.000 0.872 140 N CB -0.418 37.761 38.487 -0.515 0.000 0.973 140 N HN 0.635 nan 8.380 nan 0.000 0.433 141 Y N -0.150 120.152 120.300 0.004 0.000 2.449 141 Y HA 0.248 4.798 4.550 0.000 0.000 0.254 141 Y C 0.657 176.564 175.900 0.011 0.000 1.140 141 Y CA -0.439 57.676 58.100 0.025 0.000 1.272 141 Y CB 0.138 38.638 38.460 0.066 0.000 1.114 141 Y HN -0.293 nan 8.280 nan 0.000 0.525 142 V N 1.220 121.186 119.914 0.088 0.000 2.584 142 V HA 0.152 4.272 4.120 0.000 0.000 0.303 142 V C 1.293 177.401 176.094 0.025 0.000 1.035 142 V CA 1.677 64.001 62.300 0.039 0.000 1.172 142 V CB 0.039 31.855 31.823 -0.011 0.000 0.896 142 V HN 0.744 nan 8.190 nan 0.000 0.486 143 G N 4.468 113.283 108.800 0.024 0.000 2.213 143 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 143 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 143 G C 0.298 175.207 174.900 0.014 0.000 0.991 143 G CA 0.094 45.201 45.100 0.012 0.000 0.629 143 G HN 0.969 nan 8.290 nan 0.000 0.517 144 R N 1.048 121.571 120.500 0.037 0.000 2.399 144 R HA 0.478 4.818 4.340 0.000 0.000 0.324 144 R C 0.715 177.007 176.300 -0.013 0.000 1.030 144 R CA 0.381 56.494 56.100 0.020 0.000 0.984 144 R CB 0.403 30.747 30.300 0.073 0.000 0.961 144 R HN 0.378 nan 8.270 nan 0.000 0.433 145 E N 2.344 122.520 120.200 -0.039 0.000 2.515 145 E HA -0.160 4.190 4.350 0.000 0.000 0.201 145 E C 0.381 176.930 176.600 -0.085 0.000 1.071 145 E CA 0.750 57.124 56.400 -0.043 0.000 0.880 145 E CB 0.169 29.848 29.700 -0.035 0.000 0.828 145 E HN 0.704 nan 8.360 nan 0.000 0.540 146 E N 0.641 120.733 120.200 -0.180 0.000 2.338 146 E HA -0.094 4.256 4.350 0.000 0.000 0.197 146 E C 0.854 177.424 176.600 -0.049 0.000 1.007 146 E CA 0.660 56.846 56.400 -0.357 0.000 0.849 146 E CB 0.101 29.331 29.700 -0.783 0.000 0.774 146 E HN 0.108 nan 8.360 nan 0.000 0.506 147 R N -0.557 119.942 120.500 -0.000 0.000 2.826 147 R HA 0.374 4.714 4.340 0.000 0.000 0.269 147 R C -1.549 174.775 176.300 0.041 0.000 1.031 147 R CA -0.677 55.458 56.100 0.059 0.000 0.900 147 R CB 0.073 30.422 30.300 0.081 0.000 1.318 147 R HN -0.023 nan 8.270 nan 0.000 0.447 148 I N 1.216 121.820 120.570 0.057 0.000 2.439 148 I HA 0.516 4.686 4.170 0.000 0.000 0.283 148 I C -0.270 175.829 176.117 -0.031 0.000 1.023 148 I CA -0.979 60.309 61.300 -0.020 0.000 1.100 148 I CB 1.952 39.978 38.000 0.044 0.000 1.238 148 I HN 0.791 nan 8.210 nan 0.000 0.445 149 A N 6.572 129.320 122.820 -0.121 0.000 2.301 149 A HA 0.775 5.095 4.320 0.000 0.000 0.312 149 A C -1.057 176.410 177.584 -0.195 0.000 1.182 149 A CA -0.138 51.874 52.037 -0.041 0.000 0.826 149 A CB 0.222 19.264 19.000 0.071 0.000 1.134 149 A HN 0.543 nan 8.150 nan 0.000 0.501 150 F N 1.964 121.939 119.950 0.042 0.000 2.366 150 F HA 0.333 4.860 4.527 0.000 0.000 0.366 150 F C -0.826 175.075 175.800 0.169 0.000 1.096 150 F CA -0.285 57.775 58.000 0.100 0.000 1.060 150 F CB 0.965 40.081 39.000 0.194 0.000 1.282 150 F HN 0.499 nan 8.300 nan 0.000 0.450 151 Y N 3.106 123.511 120.300 0.175 0.000 2.504 151 Y HA 0.264 4.814 4.550 0.000 0.000 0.351 151 Y C -0.252 175.796 175.900 0.246 0.000 0.988 151 Y CA -0.604 57.620 58.100 0.206 0.000 1.239 151 Y CB 0.017 38.536 38.460 0.099 0.000 1.128 151 Y HN 0.339 nan 8.280 nan 0.000 0.525 152 F N 3.936 124.079 119.950 0.322 0.000 2.438 152 F HA 0.383 4.910 4.527 0.000 0.000 0.360 152 F C 0.165 176.291 175.800 0.544 0.000 1.118 152 F CA -0.827 57.449 58.000 0.460 0.000 1.164 152 F CB 0.470 39.709 39.000 0.399 0.000 1.131 152 F HN 0.196 nan 8.300 nan 0.000 0.527 153 V N 1.747 121.940 119.914 0.465 0.000 2.656 153 V HA 0.502 4.622 4.120 0.000 0.000 0.307 153 V C -0.378 175.361 176.094 -0.592 0.000 1.051 153 V CA -1.079 61.325 62.300 0.173 0.000 0.893 153 V CB 1.799 33.717 31.823 0.158 0.000 0.999 153 V HN 0.655 nan 8.190 nan 0.000 0.426 154 N N 3.857 121.848 118.700 -1.182 0.000 2.399 154 N HA 0.139 4.879 4.740 0.000 0.000 0.259 154 N C 1.068 176.226 175.510 -0.586 0.000 1.160 154 N CA 0.235 52.531 53.050 -1.257 0.000 0.946 154 N CB 0.878 38.696 38.487 -1.115 0.000 1.156 154 N HN 0.950 nan 8.380 nan 0.000 0.489 155 R N 3.980 124.226 120.500 -0.422 0.000 2.096 155 R HA -0.164 4.176 4.340 0.000 0.000 0.240 155 R C 0.818 177.041 176.300 -0.130 0.000 1.139 155 R CA 1.532 57.514 56.100 -0.196 0.000 0.952 155 R CB 0.049 30.271 30.300 -0.130 0.000 0.854 155 R HN 0.569 nan 8.270 nan 0.000 0.436 156 N N 0.195 118.818 118.700 -0.129 0.000 2.166 156 N HA -0.133 4.607 4.740 0.000 0.000 0.186 156 N C 1.862 177.345 175.510 -0.045 0.000 1.019 156 N CA 1.198 54.207 53.050 -0.068 0.000 0.856 156 N CB -0.367 38.087 38.487 -0.053 0.000 0.993 156 N HN 0.074 nan 8.380 nan 0.000 0.426 157 V N 2.079 121.948 119.914 -0.076 0.000 2.255 157 V HA -0.212 3.908 4.120 0.000 0.000 0.247 157 V C 2.329 178.446 176.094 0.039 0.000 1.051 157 V CA 1.372 63.664 62.300 -0.013 0.000 1.018 157 V CB -0.398 31.422 31.823 -0.005 0.000 0.641 157 V HN 0.217 nan 8.190 nan 0.000 0.445 158 I N -0.340 120.245 120.570 0.025 0.000 2.142 158 I HA -0.266 3.904 4.170 0.000 0.000 0.240 158 I C 2.633 178.787 176.117 0.062 0.000 1.078 158 I CA 2.079 63.419 61.300 0.067 0.000 1.343 158 I CB -0.509 37.516 38.000 0.043 0.000 1.046 158 I HN 0.431 nan 8.210 nan 0.000 0.405 159 E N 1.633 121.844 120.200 0.018 0.000 2.070 159 E HA -0.278 4.072 4.350 0.000 0.000 0.197 159 E C 2.069 178.679 176.600 0.017 0.000 1.004 159 E CA 1.601 58.006 56.400 0.008 0.000 0.805 159 E CB 0.059 29.754 29.700 -0.009 0.000 0.744 159 E HN 0.411 nan 8.360 nan 0.000 0.451 160 K N -1.128 119.290 120.400 0.030 0.000 2.288 160 K HA -0.134 4.186 4.320 0.000 0.000 0.201 160 K C 2.011 178.651 176.600 0.065 0.000 1.048 160 K CA 1.151 57.459 56.287 0.035 0.000 0.956 160 K CB -0.100 32.420 32.500 0.033 0.000 0.746 160 K HN 0.245 nan 8.250 nan 0.000 0.461 161 H N -0.610 118.455 119.070 -0.008 0.000 2.418 161 H HA 0.164 4.720 4.556 0.000 0.000 0.300 161 H C -0.196 175.127 175.328 -0.009 0.000 1.041 161 H CA 0.752 56.795 56.048 -0.008 0.000 1.364 161 H CB 0.704 30.461 29.762 -0.009 0.000 1.439 161 H HN -0.066 nan 8.280 nan 0.000 0.540 162 S N -0.533 115.133 115.700 -0.056 0.000 2.397 162 S HA 0.199 4.669 4.470 0.000 0.000 0.190 162 S C 0.603 175.185 174.600 -0.029 0.000 1.100 162 S CA -0.012 58.125 58.200 -0.106 0.000 1.150 162 S CB 0.354 63.491 63.200 -0.106 0.000 1.302 162 S HN 0.372 nan 8.310 nan 0.000 0.417 163 S N 4.422 120.103 115.700 -0.032 0.000 2.387 163 S HA 0.005 4.475 4.470 0.000 0.000 0.230 163 S C -0.985 173.604 174.600 -0.019 0.000 1.035 163 S CA 1.823 60.012 58.200 -0.019 0.000 1.014 163 S CB -0.643 62.545 63.200 -0.020 0.000 0.836 163 S HN 0.648 nan 8.310 nan 0.000 0.466 164 P HA -0.035 nan 4.420 nan 0.000 0.217 164 P C 1.283 178.572 177.300 -0.018 0.000 1.150 164 P CA 0.770 63.857 63.100 -0.020 0.000 0.832 164 P CB -0.066 31.621 31.700 -0.022 0.000 0.787 165 I N -1.258 119.304 120.570 -0.013 0.000 2.315 165 I HA -0.156 4.014 4.170 0.000 0.000 0.248 165 I C 2.130 178.242 176.117 -0.010 0.000 1.117 165 I CA 1.160 62.456 61.300 -0.007 0.000 1.404 165 I CB -1.494 36.515 38.000 0.015 0.000 1.071 165 I HN 0.003 nan 8.210 nan 0.000 0.419 166 L N 1.096 122.315 121.223 -0.006 0.000 2.046 166 L HA -0.177 4.163 4.340 0.000 0.000 0.208 166 L C 2.066 178.924 176.870 -0.021 0.000 1.077 166 L CA 1.934 56.767 54.840 -0.011 0.000 0.747 166 L CB -0.826 41.227 42.059 -0.010 0.000 0.896 166 L HN 0.188 nan 8.230 nan 0.000 0.432 167 D N -0.647 119.741 120.400 -0.020 0.000 2.178 167 D HA -0.166 4.474 4.640 0.000 0.000 0.202 167 D C 2.305 178.589 176.300 -0.028 0.000 0.974 167 D CA 1.312 55.299 54.000 -0.022 0.000 0.841 167 D CB 0.087 40.876 40.800 -0.018 0.000 0.953 167 D HN 0.386 nan 8.370 nan 0.000 0.478 168 L N 0.509 121.714 121.223 -0.030 0.000 2.056 168 L HA -0.124 4.216 4.340 0.000 0.000 0.207 168 L C 2.642 179.481 176.870 -0.052 0.000 1.078 168 L CA 0.523 55.340 54.840 -0.038 0.000 0.749 168 L CB -0.257 41.779 42.059 -0.038 0.000 0.901 168 L HN 0.046 nan 8.230 nan 0.000 0.433 169 L N -0.381 120.809 121.223 -0.055 0.000 2.017 169 L HA -0.239 4.101 4.340 0.000 0.000 0.208 169 L C 2.574 179.397 176.870 -0.077 0.000 1.073 169 L CA 1.473 56.266 54.840 -0.079 0.000 0.745 169 L CB -0.369 41.648 42.059 -0.070 0.000 0.894 169 L HN 0.316 nan 8.230 nan 0.000 0.432 170 E N -0.510 119.659 120.200 -0.053 0.000 2.153 170 E HA -0.287 4.063 4.350 0.000 0.000 0.194 170 E C 1.958 178.532 176.600 -0.044 0.000 0.988 170 E CA 1.124 57.497 56.400 -0.044 0.000 0.811 170 E CB -0.028 29.655 29.700 -0.028 0.000 0.746 170 E HN 0.489 nan 8.360 nan 0.000 0.466 171 E N 0.801 120.976 120.200 -0.043 0.000 2.072 171 E HA -0.150 4.200 4.350 0.000 0.000 0.191 171 E C 2.183 178.754 176.600 -0.047 0.000 0.985 171 E CA 1.479 57.856 56.400 -0.039 0.000 0.801 171 E CB 0.208 29.887 29.700 -0.035 0.000 0.750 171 E HN 0.228 nan 8.360 nan 0.000 0.452 172 V N -0.300 119.577 119.914 -0.063 0.000 3.129 172 V HA 0.045 4.165 4.120 0.000 0.000 0.259 172 V C 1.283 177.328 176.094 -0.081 0.000 1.116 172 V CA 0.453 62.711 62.300 -0.072 0.000 1.127 172 V CB -0.670 31.101 31.823 -0.086 0.000 0.742 172 V HN 0.145 nan 8.190 nan 0.000 0.474 173 V N -0.364 119.496 119.914 -0.090 0.000 3.036 173 V HA 0.525 4.645 4.120 0.000 0.000 0.308 173 V C 1.507 177.567 176.094 -0.056 0.000 1.070 173 V CA 0.523 62.767 62.300 -0.092 0.000 1.056 173 V CB 0.809 32.564 31.823 -0.114 0.000 1.084 173 V HN 0.500 nan 8.190 nan 0.000 0.471 174 T N -1.230 113.294 114.554 -0.049 0.000 3.040 174 T HA 0.263 4.613 4.350 0.000 0.000 0.252 174 T C 0.776 175.477 174.700 0.002 0.000 1.064 174 T CA 0.581 62.668 62.100 -0.021 0.000 1.110 174 T CB -0.041 68.819 68.868 -0.014 0.000 0.921 174 T HN 0.716 nan 8.240 nan 0.000 0.480 175 S N 0.166 115.862 115.700 -0.008 0.000 2.546 175 S HA 0.735 5.205 4.470 0.000 0.000 0.274 175 S C -1.267 173.341 174.600 0.013 0.000 1.121 175 S CA -0.862 57.364 58.200 0.043 0.000 0.887 175 S CB 1.769 65.061 63.200 0.153 0.000 1.094 175 S HN 0.366 nan 8.310 nan 0.000 0.474 176 I N 2.778 123.376 120.570 0.048 0.000 2.499 176 I HA 0.448 4.618 4.170 0.000 0.000 0.288 176 I C -1.204 174.958 176.117 0.075 0.000 1.048 176 I CA -0.526 60.796 61.300 0.036 0.000 1.062 176 I CB 1.547 39.558 38.000 0.017 0.000 1.238 176 I HN 0.296 nan 8.210 nan 0.000 0.426 177 L N 5.494 126.766 121.223 0.082 0.000 2.346 177 L HA 0.588 4.928 4.340 0.000 0.000 0.274 177 L C -0.396 176.519 176.870 0.076 0.000 1.007 177 L CA -0.552 54.355 54.840 0.112 0.000 0.818 177 L CB 2.196 44.362 42.059 0.179 0.000 1.284 177 L HN 0.596 nan 8.230 nan 0.000 0.424 178 E N 3.068 123.313 120.200 0.075 0.000 2.244 178 E HA 0.415 4.765 4.350 0.000 0.000 0.260 178 E C -1.127 175.516 176.600 0.072 0.000 0.884 178 E CA -0.617 55.821 56.400 0.064 0.000 0.777 178 E CB 1.649 31.375 29.700 0.044 0.000 1.197 178 E HN 0.466 nan 8.360 nan 0.000 0.416 179 I N 4.049 124.673 120.570 0.090 0.000 2.496 179 I HA 0.159 4.329 4.170 0.000 0.000 0.285 179 I C 0.619 176.776 176.117 0.066 0.000 1.080 179 I CA 0.235 61.584 61.300 0.082 0.000 1.404 179 I CB 0.900 38.965 38.000 0.109 0.000 1.403 179 I HN 0.544 nan 8.210 nan 0.000 0.539 180 T N 0.154 114.734 114.554 0.044 0.000 2.838 180 T HA 0.266 4.616 4.350 0.000 0.000 0.292 180 T C 0.441 175.154 174.700 0.021 0.000 1.113 180 T CA -0.813 61.306 62.100 0.032 0.000 1.008 180 T CB 1.951 70.834 68.868 0.026 0.000 1.259 180 T HN 0.467 nan 8.240 nan 0.000 0.520 181 D N 0.857 121.267 120.400 0.016 0.000 2.219 181 D HA -0.061 4.579 4.640 0.000 0.000 0.205 181 D C 2.073 178.376 176.300 0.005 0.000 0.970 181 D CA 1.698 55.703 54.000 0.008 0.000 0.851 181 D CB -0.074 40.730 40.800 0.007 0.000 0.943 181 D HN 0.683 nan 8.370 nan 0.000 0.488 182 S N -0.648 115.056 115.700 0.007 0.000 2.558 182 S HA 0.358 4.828 4.470 0.000 0.000 0.217 182 S C 1.058 175.660 174.600 0.004 0.000 0.975 182 S CA 0.457 58.660 58.200 0.005 0.000 0.912 182 S CB 0.856 64.060 63.200 0.007 0.000 0.776 182 S HN 0.351 nan 8.310 nan 0.000 0.526 183 G N 0.610 109.414 108.800 0.006 0.000 2.320 183 G HA2 0.179 4.139 3.960 0.000 0.000 0.274 183 G HA3 0.179 4.139 3.960 0.000 0.000 0.274 183 G C -1.595 173.317 174.900 0.021 0.000 1.324 183 G CA -0.772 44.331 45.100 0.005 0.000 0.957 183 G HN 0.339 nan 8.290 nan 0.000 0.481 184 I N 1.359 121.949 120.570 0.032 0.000 2.312 184 I HA 0.385 4.555 4.170 0.000 0.000 0.290 184 I C 0.304 176.461 176.117 0.067 0.000 1.008 184 I CA -0.534 60.804 61.300 0.063 0.000 1.226 184 I CB 1.211 39.273 38.000 0.103 0.000 1.371 184 I HN 0.273 nan 8.210 nan 0.000 0.468 185 I N 6.959 127.565 120.570 0.060 0.000 2.416 185 I HA 0.207 4.377 4.170 0.000 0.000 0.288 185 I C 0.182 176.336 176.117 0.063 0.000 1.051 185 I CA -0.260 61.071 61.300 0.050 0.000 1.375 185 I CB 0.849 38.871 38.000 0.037 0.000 1.407 185 I HN 0.437 nan 8.210 nan 0.000 0.516 186 I N 7.517 128.119 120.570 0.054 0.000 2.256 186 I HA 0.107 4.277 4.170 0.000 0.000 0.294 186 I C 1.157 177.298 176.117 0.041 0.000 1.127 186 I CA -0.077 61.258 61.300 0.058 0.000 1.247 186 I CB 0.144 38.165 38.000 0.035 0.000 1.460 186 I HN 0.627 nan 8.210 nan 0.000 0.511 187 K N 3.838 124.263 120.400 0.042 0.000 2.217 187 K HA 0.003 4.323 4.320 0.000 0.000 0.202 187 K C 0.656 177.269 176.600 0.022 0.000 1.051 187 K CA 0.952 57.255 56.287 0.027 0.000 0.952 187 K CB 0.211 32.725 32.500 0.023 0.000 0.736 187 K HN 0.381 nan 8.250 nan 0.000 0.453 188 K N 0.142 120.561 120.400 0.030 0.000 2.542 188 K HA 0.246 4.566 4.320 0.000 0.000 0.259 188 K C -1.803 174.820 176.600 0.038 0.000 0.932 188 K CA -0.461 55.841 56.287 0.024 0.000 0.820 188 K CB 2.220 34.728 32.500 0.014 0.000 1.345 188 K HN -0.077 nan 8.250 nan 0.000 0.432 189 S N 3.284 119.000 115.700 0.027 0.000 2.547 189 S HA 0.374 4.844 4.470 0.000 0.000 0.270 189 S C 0.449 175.059 174.600 0.017 0.000 1.150 189 S CA -0.800 57.419 58.200 0.033 0.000 0.850 189 S CB 1.085 64.291 63.200 0.010 0.000 1.118 189 S HN 0.667 nan 8.310 nan 0.000 0.461 190 I N 1.620 122.204 120.570 0.022 0.000 2.614 190 I HA -0.017 4.153 4.170 0.000 0.000 0.258 190 I C 0.500 176.616 176.117 -0.001 0.000 1.189 190 I CA 0.920 62.227 61.300 0.011 0.000 1.462 190 I CB -0.043 37.968 38.000 0.020 0.000 1.092 190 I HN 0.423 nan 8.210 nan 0.000 0.442 191 K N 1.898 122.292 120.400 -0.011 0.000 2.267 191 K HA 0.088 4.408 4.320 0.000 0.000 0.282 191 K C 0.293 176.883 176.600 -0.015 0.000 1.078 191 K CA -0.341 55.934 56.287 -0.019 0.000 0.903 191 K CB 0.884 33.361 32.500 -0.038 0.000 1.111 191 K HN 0.072 nan 8.250 nan 0.000 0.475 192 D N 3.482 123.876 120.400 -0.011 0.000 2.133 192 D HA -0.268 4.372 4.640 0.000 0.000 0.195 192 D C 1.422 177.717 176.300 -0.009 0.000 0.997 192 D CA 1.692 55.687 54.000 -0.008 0.000 0.840 192 D CB 0.172 40.968 40.800 -0.006 0.000 0.947 192 D HN 0.714 nan 8.370 nan 0.000 0.452 193 E N 1.909 122.101 120.200 -0.013 0.000 2.049 193 E HA -0.205 4.145 4.350 0.000 0.000 0.198 193 E C 2.610 179.201 176.600 -0.015 0.000 1.007 193 E CA 1.347 57.739 56.400 -0.013 0.000 0.809 193 E CB -0.896 28.795 29.700 -0.015 0.000 0.749 193 E HN 0.506 nan 8.360 nan 0.000 0.450 194 I N -0.246 120.310 120.570 -0.022 0.000 2.830 194 I HA 0.113 4.283 4.170 0.000 0.000 0.263 194 I C 1.244 177.353 176.117 -0.013 0.000 1.230 194 I CA 0.240 61.525 61.300 -0.025 0.000 1.480 194 I CB -0.474 37.496 38.000 -0.049 0.000 1.095 194 I HN -0.007 nan 8.210 nan 0.000 0.455 195 A N 2.104 124.919 122.820 -0.008 0.000 2.537 195 A HA 0.375 4.695 4.320 0.000 0.000 0.260 195 A C 1.438 179.023 177.584 0.003 0.000 1.082 195 A CA 0.779 52.817 52.037 0.001 0.000 0.765 195 A CB -0.825 18.176 19.000 0.001 0.000 1.019 195 A HN 1.006 nan 8.150 nan 0.000 0.507 196 G N 2.054 110.858 108.800 0.008 0.000 2.213 196 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 196 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 196 G C 0.336 175.242 174.900 0.009 0.000 0.992 196 G CA 0.219 45.324 45.100 0.009 0.000 0.632 196 G HN 0.716 nan 8.290 nan 0.000 0.511 197 K N 0.583 120.988 120.400 0.008 0.000 2.202 197 K HA 0.651 4.971 4.320 0.000 0.000 0.264 197 K C 0.404 177.014 176.600 0.016 0.000 1.010 197 K CA -0.270 56.021 56.287 0.008 0.000 0.940 197 K CB 1.172 33.672 32.500 0.001 0.000 0.983 197 K HN 0.377 nan 8.250 nan 0.000 0.475 198 I N 1.866 122.446 120.570 0.017 0.000 2.474 198 I HA 0.265 4.436 4.170 0.000 0.000 0.294 198 I C -0.152 175.979 176.117 0.024 0.000 1.005 198 I CA -1.177 60.137 61.300 0.024 0.000 1.113 198 I CB 1.883 39.894 38.000 0.019 0.000 1.289 198 I HN 0.237 nan 8.210 nan 0.000 0.436 199 V N 1.564 121.499 119.914 0.036 0.000 2.914 199 V HA 0.614 4.734 4.120 0.000 0.000 0.314 199 V C -0.246 175.861 176.094 0.020 0.000 1.084 199 V CA -0.478 61.844 62.300 0.037 0.000 0.963 199 V CB 1.894 33.757 31.823 0.067 0.000 1.025 199 V HN 0.684 nan 8.190 nan 0.000 0.432 200 S N 3.548 119.246 115.700 -0.003 0.000 2.060 200 S HA 0.412 4.882 4.470 0.000 0.000 0.156 200 S C -1.576 172.972 174.600 -0.087 0.000 1.690 200 S CA -0.677 57.497 58.200 -0.044 0.000 1.238 200 S CB 0.957 64.139 63.200 -0.029 0.000 1.150 200 S HN 0.890 nan 8.310 nan 0.000 0.437 201 P HA -0.027 nan 4.420 nan 0.000 0.225 201 P C 0.896 177.953 177.300 -0.404 0.000 1.148 201 P CA 0.702 63.636 63.100 -0.278 0.000 0.779 201 P CB 0.108 31.516 31.700 -0.487 0.000 0.780 202 L N -1.389 119.603 121.223 -0.384 0.000 2.599 202 L HA 0.097 4.437 4.340 0.000 0.000 0.230 202 L C 1.753 178.576 176.870 -0.080 0.000 1.141 202 L CA -0.164 54.521 54.840 -0.258 0.000 0.877 202 L CB -0.495 41.435 42.059 -0.215 0.000 1.009 202 L HN -0.016 nan 8.230 nan 0.000 0.447 203 L N 0.000 121.185 121.223 -0.063 0.000 2.949 203 L HA 0.000 4.340 4.340 0.000 0.000 0.249 203 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502