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 3eu9_1_C DATA FIRST_RESID 59 DATA SEQUENCE WDIVKATQYG IYERCRELVE AGYDVRQPDK ENVTLLHWAA INNRIDLVKY DATA SEQUENCE YISKGAIVDQ LGGDLNSTPL HWATRQGHLS MVVQLMKYGA DPSLIDGEGC DATA SEQUENCE SCIHLAAQFG HTSIVAYLIA KGQDVDMMDQ NGMTPLMWAA YRTHSVDPTR DATA SEQUENCE LLLTFNVSVN LGDKYHKNTA LHWAVLAGNT TVISLLLEAG ANVDAQNIKG DATA SEQUENCE ESALDLAKQR KNVWMINHLQ EARQAK 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 59 W HA 0.000 nan 4.660 nan 0.000 0.303 59 W C 0.000 176.476 176.519 -0.072 0.000 1.175 59 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 59 W CB 0.000 29.445 29.460 -0.026 0.000 1.126 60 D N 0.246 120.749 120.400 0.172 0.000 2.371 60 D HA 0.163 4.758 4.640 -0.075 0.000 0.242 60 D C 0.862 177.126 176.300 -0.061 0.000 1.218 60 D CA -0.380 53.628 54.000 0.012 0.000 0.945 60 D CB 0.771 41.560 40.800 -0.019 0.000 1.137 60 D HN 0.462 nan 8.370 nan 0.000 0.464 61 I N 0.313 120.767 120.570 -0.194 0.000 2.361 61 I HA -0.244 3.881 4.170 -0.075 0.000 0.251 61 I C 1.659 177.643 176.117 -0.221 0.000 1.133 61 I CA 0.920 62.065 61.300 -0.258 0.000 1.413 61 I CB 0.106 37.759 38.000 -0.578 0.000 1.073 61 I HN 0.311 nan 8.210 nan 0.000 0.424 62 V N 1.344 121.110 119.914 -0.247 0.000 2.261 62 V HA -0.283 3.792 4.120 -0.075 0.000 0.246 62 V C 2.565 178.382 176.094 -0.462 0.000 1.047 62 V CA 1.741 63.848 62.300 -0.322 0.000 1.015 62 V CB -0.827 30.786 31.823 -0.350 0.000 0.642 62 V HN 0.359 nan 8.190 nan 0.000 0.446 63 K N 0.401 120.527 120.400 -0.458 0.000 2.057 63 K HA -0.081 4.194 4.320 -0.075 0.000 0.207 63 K C 2.267 178.425 176.600 -0.736 0.000 1.049 63 K CA 1.603 57.442 56.287 -0.747 0.000 0.931 63 K CB -0.867 31.309 32.500 -0.539 0.000 0.714 63 K HN 0.486 nan 8.250 nan 0.000 0.440 64 A N 0.828 123.447 122.820 -0.336 0.000 1.972 64 A HA -0.129 4.146 4.320 -0.075 0.000 0.219 64 A C 2.311 179.819 177.584 -0.127 0.000 1.169 64 A CA 2.049 53.983 52.037 -0.172 0.000 0.635 64 A CB -0.743 18.242 19.000 -0.024 0.000 0.810 64 A HN 0.305 nan 8.150 nan 0.000 0.446 65 T N -0.168 114.315 114.554 -0.118 0.000 2.732 65 T HA -0.136 4.169 4.350 -0.075 0.000 0.261 65 T C 2.084 176.770 174.700 -0.024 0.000 1.040 65 T CA 1.619 63.734 62.100 0.026 0.000 1.145 65 T CB -0.262 68.694 68.868 0.147 0.000 0.866 65 T HN 0.615 nan 8.240 nan 0.000 0.427 66 Q N -0.088 119.586 119.800 -0.210 0.000 2.096 66 Q HA -0.102 4.194 4.340 -0.075 0.000 0.204 66 Q C 1.720 177.678 176.000 -0.069 0.000 0.982 66 Q CA 1.652 57.331 55.803 -0.207 0.000 0.850 66 Q CB -0.270 28.134 28.738 -0.557 0.000 0.901 66 Q HN 0.694 nan 8.270 nan 0.000 0.422 67 Y N -1.085 119.095 120.300 -0.200 0.000 2.490 67 Y HA 0.129 4.637 4.550 -0.071 0.000 0.281 67 Y C 1.351 177.179 175.900 -0.119 0.000 1.174 67 Y CA -0.282 57.692 58.100 -0.210 0.000 1.295 67 Y CB 0.604 38.831 38.460 -0.388 0.000 1.062 67 Y HN 0.261 nan 8.280 nan 0.000 0.522 68 G N 1.802 110.640 108.800 0.062 0.000 2.176 68 G HA2 -0.312 3.604 3.960 -0.075 0.000 0.252 68 G HA3 -0.312 3.604 3.960 -0.075 0.000 0.252 68 G C -0.056 174.882 174.900 0.063 0.000 1.024 68 G CA -0.055 45.078 45.100 0.056 0.000 0.755 68 G HN 0.441 nan 8.290 nan 0.000 0.507 69 I N 0.929 121.532 120.570 0.054 0.000 2.270 69 I HA 0.153 4.278 4.170 -0.075 0.000 0.300 69 I C 1.729 177.877 176.117 0.052 0.000 1.186 69 I CA -0.835 60.505 61.300 0.067 0.000 1.431 69 I CB -0.206 37.844 38.000 0.082 0.000 1.485 69 I HN 0.241 nan 8.210 nan 0.000 0.650 70 Y N 4.870 125.131 120.300 -0.065 0.000 2.040 70 Y HA -0.424 4.084 4.550 -0.071 0.000 0.275 70 Y C 2.595 178.412 175.900 -0.139 0.000 1.171 70 Y CA 2.812 60.834 58.100 -0.129 0.000 1.123 70 Y CB -0.232 38.141 38.460 -0.146 0.000 0.963 70 Y HN 0.618 nan 8.280 nan 0.000 0.493 71 E N 0.418 120.627 120.200 0.014 0.000 2.070 71 E HA -0.320 3.985 4.350 -0.075 0.000 0.197 71 E C 2.123 178.661 176.600 -0.103 0.000 1.004 71 E CA 1.916 58.283 56.400 -0.055 0.000 0.805 71 E CB -0.968 28.747 29.700 0.026 0.000 0.744 71 E HN 0.413 nan 8.360 nan 0.000 0.451 72 R N 0.002 120.476 120.500 -0.044 0.000 2.081 72 R HA -0.031 4.264 4.340 -0.075 0.000 0.235 72 R C 2.336 178.605 176.300 -0.051 0.000 1.131 72 R CA 1.827 57.918 56.100 -0.015 0.000 0.960 72 R CB -1.411 28.923 30.300 0.056 0.000 0.856 72 R HN 0.587 nan 8.270 nan 0.000 0.436 73 C N -0.172 119.067 119.300 -0.101 0.000 2.453 73 C HA 0.037 4.452 4.460 -0.075 0.000 0.277 73 C C 2.655 177.609 174.990 -0.060 0.000 1.262 73 C CA 1.009 59.993 59.018 -0.057 0.000 1.718 73 C CB -0.921 26.790 27.740 -0.048 0.000 2.031 73 C HN 0.572 nan 8.230 nan 0.000 0.480 74 R N 1.224 121.532 120.500 -0.321 0.000 2.127 74 R HA -0.124 4.172 4.340 -0.075 0.000 0.238 74 R C 2.213 178.479 176.300 -0.058 0.000 1.134 74 R CA 2.149 58.053 56.100 -0.327 0.000 0.975 74 R CB -0.240 29.642 30.300 -0.697 0.000 0.865 74 R HN 0.641 nan 8.270 nan 0.000 0.447 75 E N 1.123 121.286 120.200 -0.061 0.000 2.028 75 E HA -0.115 4.191 4.350 -0.075 0.000 0.191 75 E C 2.033 178.653 176.600 0.033 0.000 0.988 75 E CA 1.324 57.720 56.400 -0.006 0.000 0.799 75 E CB -0.772 28.921 29.700 -0.011 0.000 0.755 75 E HN 0.452 nan 8.360 nan 0.000 0.447 76 L N 0.310 121.550 121.223 0.029 0.000 2.083 76 L HA -0.133 4.162 4.340 -0.075 0.000 0.209 76 L C 2.798 179.741 176.870 0.122 0.000 1.083 76 L CA 1.024 55.892 54.840 0.046 0.000 0.752 76 L CB -0.420 41.620 42.059 -0.032 0.000 0.899 76 L HN 0.254 nan 8.230 nan 0.000 0.433 77 V N -0.023 119.988 119.914 0.162 0.000 2.261 77 V HA -0.265 3.810 4.120 -0.075 0.000 0.246 77 V C 2.346 178.544 176.094 0.172 0.000 1.047 77 V CA 1.855 64.293 62.300 0.231 0.000 1.015 77 V CB -0.517 31.510 31.823 0.340 0.000 0.642 77 V HN 0.459 nan 8.190 nan 0.000 0.446 78 E N 0.465 120.757 120.200 0.154 0.000 2.153 78 E HA -0.170 4.136 4.350 -0.075 0.000 0.194 78 E C 2.187 178.837 176.600 0.084 0.000 0.988 78 E CA 1.163 57.630 56.400 0.112 0.000 0.811 78 E CB -0.328 29.430 29.700 0.097 0.000 0.746 78 E HN 0.600 nan 8.360 nan 0.000 0.466 79 A N 0.227 123.099 122.820 0.085 0.000 2.172 79 A HA 0.045 4.321 4.320 -0.075 0.000 0.216 79 A C 1.857 179.486 177.584 0.076 0.000 1.154 79 A CA 1.368 53.448 52.037 0.071 0.000 0.701 79 A CB -0.223 18.819 19.000 0.069 0.000 0.789 79 A HN 0.405 nan 8.150 nan 0.000 0.465 80 G N -3.332 105.524 108.800 0.093 0.000 2.367 80 G HA2 -0.196 3.719 3.960 -0.075 0.000 0.181 80 G HA3 -0.196 3.719 3.960 -0.075 0.000 0.181 80 G C 0.093 175.037 174.900 0.075 0.000 1.000 80 G CA -0.033 45.108 45.100 0.068 0.000 0.693 80 G HN 0.485 nan 8.290 nan 0.000 0.480 81 Y N 2.830 123.136 120.300 0.010 0.000 2.712 81 Y HA 0.382 4.919 4.550 -0.022 0.000 0.333 81 Y C 0.419 176.307 175.900 -0.020 0.000 1.225 81 Y CA 0.436 58.535 58.100 -0.003 0.000 1.499 81 Y CB 0.684 39.147 38.460 0.005 0.000 1.288 81 Y HN 0.141 nan 8.280 nan 0.000 0.575 82 D N 5.231 125.335 120.400 -0.494 0.000 2.295 82 D HA 0.059 4.654 4.640 -0.075 0.000 0.248 82 D C 1.039 177.204 176.300 -0.224 0.000 1.154 82 D CA -0.040 53.783 54.000 -0.294 0.000 0.857 82 D CB 1.314 41.932 40.800 -0.304 0.000 1.117 82 D HN 0.589 nan 8.370 nan 0.000 0.468 83 V N 2.901 122.771 119.914 -0.073 0.000 3.026 83 V HA -0.096 3.980 4.120 -0.075 0.000 0.265 83 V C 1.652 177.674 176.094 -0.120 0.000 1.121 83 V CA 1.028 63.270 62.300 -0.096 0.000 1.142 83 V CB -0.622 31.118 31.823 -0.140 0.000 0.730 83 V HN 0.436 nan 8.190 nan 0.000 0.503 84 R N 0.081 120.511 120.500 -0.116 0.000 2.300 84 R HA 0.183 4.479 4.340 -0.075 0.000 0.199 84 R C 0.944 177.186 176.300 -0.095 0.000 0.920 84 R CA -0.058 55.983 56.100 -0.098 0.000 1.046 84 R CB -0.028 30.220 30.300 -0.088 0.000 0.984 84 R HN 0.551 nan 8.270 nan 0.000 0.493 85 Q N 2.435 122.154 119.800 -0.134 0.000 2.263 85 Q HA 0.109 4.405 4.340 -0.075 0.000 0.270 85 Q C -2.409 173.585 176.000 -0.010 0.000 1.104 85 Q CA -1.679 54.046 55.803 -0.130 0.000 0.909 85 Q CB 0.798 29.333 28.738 -0.337 0.000 1.214 85 Q HN -0.078 nan 8.270 nan 0.000 0.400 86 P HA 0.199 nan 4.420 nan 0.000 0.278 86 P C -1.218 176.116 177.300 0.056 0.000 1.258 86 P CA -0.579 62.526 63.100 0.008 0.000 0.811 86 P CB 0.820 32.498 31.700 -0.038 0.000 1.063 87 D N -1.094 119.360 120.400 0.090 0.000 2.539 87 D HA 0.333 4.928 4.640 -0.075 0.000 0.276 87 D C 1.518 177.865 176.300 0.079 0.000 1.206 87 D CA -0.522 53.549 54.000 0.118 0.000 1.081 87 D CB -0.444 40.477 40.800 0.202 0.000 1.142 87 D HN 0.188 nan 8.370 nan 0.000 0.595 88 K N -0.197 120.253 120.400 0.085 0.000 2.059 88 K HA -0.216 4.059 4.320 -0.075 0.000 0.212 88 K C 1.904 178.537 176.600 0.055 0.000 1.050 88 K CA 2.258 58.583 56.287 0.063 0.000 0.927 88 K CB -1.434 31.105 32.500 0.066 0.000 0.714 88 K HN 0.636 nan 8.250 nan 0.000 0.447 89 E N -0.213 120.035 120.200 0.080 0.000 2.416 89 E HA 0.083 4.388 4.350 -0.075 0.000 0.189 89 E C 0.293 176.893 176.600 -0.000 0.000 1.091 89 E CA 0.269 56.704 56.400 0.058 0.000 0.889 89 E CB -0.167 29.596 29.700 0.105 0.000 1.015 89 E HN 0.627 nan 8.360 nan 0.000 0.479 90 N N -0.553 118.139 118.700 -0.014 0.000 2.747 90 N HA -0.170 4.525 4.740 -0.075 0.000 0.249 90 N C -1.353 174.038 175.510 -0.199 0.000 1.107 90 N CA 0.452 53.458 53.050 -0.075 0.000 0.707 90 N CB -1.171 37.273 38.487 -0.071 0.000 1.054 90 N HN 0.003 nan 8.380 nan 0.000 0.555 91 V N 0.799 120.589 119.914 -0.205 0.000 2.481 91 V HA 0.529 4.604 4.120 -0.075 0.000 0.286 91 V C 1.146 177.067 176.094 -0.287 0.000 1.042 91 V CA -0.031 61.962 62.300 -0.511 0.000 0.928 91 V CB 1.493 32.967 31.823 -0.582 0.000 0.986 91 V HN 0.406 nan 8.190 nan 0.000 0.462 92 T N 2.056 116.428 114.554 -0.304 0.000 2.927 92 T HA 0.502 4.807 4.350 -0.075 0.000 0.281 92 T C 1.141 175.844 174.700 0.004 0.000 0.998 92 T CA -0.694 61.380 62.100 -0.044 0.000 1.019 92 T CB 1.008 69.887 68.868 0.019 0.000 1.061 92 T HN 0.326 nan 8.240 nan 0.000 0.518 93 L N 0.488 121.724 121.223 0.023 0.000 2.127 93 L HA -0.048 4.247 4.340 -0.075 0.000 0.211 93 L C 2.457 179.372 176.870 0.075 0.000 1.089 93 L CA 0.777 55.633 54.840 0.026 0.000 0.757 93 L CB -0.681 41.121 42.059 -0.429 0.000 0.899 93 L HN 0.575 nan 8.230 nan 0.000 0.434 94 L N -0.816 120.397 121.223 -0.016 0.000 2.141 94 L HA -0.183 4.112 4.340 -0.075 0.000 0.209 94 L C 2.365 179.185 176.870 -0.083 0.000 1.094 94 L CA 1.746 56.590 54.840 0.007 0.000 0.763 94 L CB -0.450 41.544 42.059 -0.107 0.000 0.908 94 L HN 0.191 nan 8.230 nan 0.000 0.437 95 H N -2.527 116.367 119.070 -0.294 0.000 2.326 95 H HA -0.164 4.344 4.556 -0.079 0.000 0.301 95 H C 1.837 177.052 175.328 -0.188 0.000 1.081 95 H CA 2.656 58.374 56.048 -0.550 0.000 1.334 95 H CB -0.411 28.550 29.762 -1.335 0.000 1.385 95 H HN 0.378 nan 8.280 nan 0.000 0.504 96 W N 0.562 121.960 121.300 0.164 0.000 2.358 96 W HA -0.144 4.467 4.660 -0.082 0.000 0.303 96 W C 2.788 179.416 176.519 0.182 0.000 1.208 96 W CA 0.778 58.252 57.345 0.216 0.000 1.274 96 W CB -0.185 29.345 29.460 0.116 0.000 1.138 96 W HN 0.181 nan 8.180 nan 0.000 0.515 97 A N 0.477 123.525 122.820 0.380 0.000 1.898 97 A HA -0.062 4.214 4.320 -0.075 0.000 0.216 97 A C 2.025 179.723 177.584 0.189 0.000 1.181 97 A CA 2.155 54.353 52.037 0.269 0.000 0.620 97 A CB -1.235 17.936 19.000 0.284 0.000 0.819 97 A HN 0.200 nan 8.150 nan 0.000 0.442 98 A N -0.227 122.693 122.820 0.167 0.000 1.858 98 A HA -0.087 4.188 4.320 -0.075 0.000 0.216 98 A C 2.164 179.902 177.584 0.257 0.000 1.190 98 A CA 1.497 53.620 52.037 0.145 0.000 0.617 98 A CB -0.621 18.420 19.000 0.068 0.000 0.827 98 A HN 0.566 nan 8.150 nan 0.000 0.443 99 I N -0.394 120.390 120.570 0.357 0.000 2.614 99 I HA -0.160 3.965 4.170 -0.075 0.000 0.258 99 I C 0.861 177.213 176.117 0.392 0.000 1.189 99 I CA 1.037 62.571 61.300 0.389 0.000 1.462 99 I CB -0.096 38.162 38.000 0.429 0.000 1.092 99 I HN 0.281 nan 8.210 nan 0.000 0.442 100 N N 1.331 120.210 118.700 0.299 0.000 2.235 100 N HA 0.004 4.700 4.740 -0.075 0.000 0.209 100 N C -0.036 175.451 175.510 -0.038 0.000 1.122 100 N CA 0.130 53.294 53.050 0.190 0.000 0.845 100 N CB -0.073 38.525 38.487 0.186 0.000 1.004 100 N HN 0.367 nan 8.380 nan 0.000 0.499 101 N N 1.287 119.885 118.700 -0.170 0.000 2.735 101 N HA -0.166 4.529 4.740 -0.075 0.000 0.248 101 N C -0.956 174.459 175.510 -0.159 0.000 1.083 101 N CA 0.105 52.927 53.050 -0.379 0.000 0.703 101 N CB -0.245 37.695 38.487 -0.911 0.000 1.005 101 N HN 0.071 nan 8.380 nan 0.000 0.550 102 R N 1.433 121.908 120.500 -0.042 0.000 2.891 102 R HA 0.144 4.439 4.340 -0.075 0.000 0.248 102 R C 1.486 177.776 176.300 -0.018 0.000 1.439 102 R CA -0.442 55.650 56.100 -0.014 0.000 1.288 102 R CB -0.161 30.164 30.300 0.042 0.000 1.212 102 R HN 0.335 nan 8.270 nan 0.000 0.605 103 I N 0.966 121.510 120.570 -0.044 0.000 2.118 103 I HA -0.323 3.802 4.170 -0.075 0.000 0.241 103 I C 1.391 177.494 176.117 -0.024 0.000 1.070 103 I CA 1.547 62.828 61.300 -0.032 0.000 1.327 103 I CB -0.428 37.547 38.000 -0.041 0.000 1.034 103 I HN 0.325 nan 8.210 nan 0.000 0.405 104 D N 0.752 121.124 120.400 -0.048 0.000 2.123 104 D HA -0.153 4.442 4.640 -0.075 0.000 0.196 104 D C 2.463 178.817 176.300 0.090 0.000 0.992 104 D CA 1.035 55.003 54.000 -0.054 0.000 0.833 104 D CB -0.211 40.415 40.800 -0.289 0.000 0.954 104 D HN 0.319 nan 8.370 nan 0.000 0.455 105 L N 0.549 121.812 121.223 0.068 0.000 2.083 105 L HA -0.136 4.160 4.340 -0.075 0.000 0.209 105 L C 2.596 179.337 176.870 -0.214 0.000 1.083 105 L CA 0.446 55.214 54.840 -0.120 0.000 0.752 105 L CB -0.223 41.728 42.059 -0.180 0.000 0.899 105 L HN -0.071 nan 8.230 nan 0.000 0.433 106 V N 0.044 119.916 119.914 -0.069 0.000 2.295 106 V HA -0.306 3.769 4.120 -0.075 0.000 0.246 106 V C 2.479 178.465 176.094 -0.179 0.000 1.049 106 V CA 1.793 64.049 62.300 -0.073 0.000 1.024 106 V CB -0.450 31.326 31.823 -0.079 0.000 0.648 106 V HN 0.434 nan 8.190 nan 0.000 0.447 107 K N -0.964 119.348 120.400 -0.147 0.000 2.032 107 K HA -0.249 4.027 4.320 -0.075 0.000 0.209 107 K C 2.208 178.789 176.600 -0.030 0.000 1.048 107 K CA 2.196 58.393 56.287 -0.149 0.000 0.927 107 K CB -0.472 32.076 32.500 0.079 0.000 0.712 107 K HN 0.530 nan 8.250 nan 0.000 0.441 108 Y N 0.718 120.969 120.300 -0.082 0.000 2.114 108 Y HA -0.296 4.214 4.550 -0.068 0.000 0.284 108 Y C 2.042 177.930 175.900 -0.020 0.000 1.143 108 Y CA 1.518 59.581 58.100 -0.062 0.000 1.135 108 Y CB -0.421 37.961 38.460 -0.130 0.000 0.980 108 Y HN 0.036 nan 8.280 nan 0.000 0.499 109 Y N -0.138 120.097 120.300 -0.107 0.000 2.224 109 Y HA -0.205 4.307 4.550 -0.063 0.000 0.289 109 Y C 2.527 178.302 175.900 -0.209 0.000 1.146 109 Y CA 1.126 59.106 58.100 -0.200 0.000 1.182 109 Y CB -0.975 37.447 38.460 -0.064 0.000 0.983 109 Y HN 0.177 nan 8.280 nan 0.000 0.524 110 I N -0.492 120.043 120.570 -0.058 0.000 2.315 110 I HA -0.274 3.851 4.170 -0.075 0.000 0.248 110 I C 2.458 178.529 176.117 -0.076 0.000 1.117 110 I CA 1.562 62.790 61.300 -0.121 0.000 1.404 110 I CB -0.478 37.328 38.000 -0.323 0.000 1.071 110 I HN 0.215 nan 8.210 nan 0.000 0.419 111 S N 0.657 116.307 115.700 -0.083 0.000 2.423 111 S HA -0.109 4.316 4.470 -0.075 0.000 0.231 111 S C 1.733 176.276 174.600 -0.096 0.000 1.014 111 S CA 0.747 58.919 58.200 -0.046 0.000 0.965 111 S CB -0.151 63.037 63.200 -0.019 0.000 0.785 111 S HN 0.254 nan 8.310 nan 0.000 0.495 112 K N 1.019 121.314 120.400 -0.174 0.000 2.458 112 K HA 0.300 4.576 4.320 -0.075 0.000 0.194 112 K C 1.320 177.867 176.600 -0.089 0.000 1.024 112 K CA 0.577 56.766 56.287 -0.163 0.000 1.108 112 K CB -0.291 32.056 32.500 -0.256 0.000 0.846 112 K HN 0.634 nan 8.250 nan 0.000 0.518 113 G N 0.600 109.360 108.800 -0.066 0.000 2.179 113 G HA2 -0.247 3.668 3.960 -0.075 0.000 0.220 113 G HA3 -0.247 3.668 3.960 -0.075 0.000 0.220 113 G C 0.303 175.171 174.900 -0.053 0.000 0.990 113 G CA -0.059 45.011 45.100 -0.049 0.000 0.646 113 G HN 0.482 nan 8.290 nan 0.000 0.517 114 A N 0.279 123.064 122.820 -0.057 0.000 2.540 114 A HA 0.539 4.815 4.320 -0.075 0.000 0.239 114 A C 0.723 178.270 177.584 -0.062 0.000 1.061 114 A CA 0.397 52.395 52.037 -0.064 0.000 0.758 114 A CB 0.072 19.043 19.000 -0.048 0.000 0.991 114 A HN 0.857 nan 8.150 nan 0.000 0.502 115 I N 4.016 124.546 120.570 -0.067 0.000 2.363 115 I HA 0.027 4.152 4.170 -0.075 0.000 0.292 115 I C 1.340 177.404 176.117 -0.087 0.000 1.075 115 I CA -0.382 60.881 61.300 -0.061 0.000 1.333 115 I CB 0.905 38.873 38.000 -0.053 0.000 1.415 115 I HN 0.553 nan 8.210 nan 0.000 0.502 116 V N 5.222 125.091 119.914 -0.075 0.000 2.250 116 V HA -0.283 3.792 4.120 -0.075 0.000 0.250 116 V C 1.196 177.208 176.094 -0.136 0.000 1.060 116 V CA 1.878 64.122 62.300 -0.094 0.000 1.030 116 V CB -0.398 31.403 31.823 -0.037 0.000 0.643 116 V HN 0.761 nan 8.190 nan 0.000 0.445 117 D N -0.460 119.877 120.400 -0.105 0.000 2.491 117 D HA 0.161 4.756 4.640 -0.075 0.000 0.228 117 D C 0.635 176.877 176.300 -0.097 0.000 1.183 117 D CA -0.100 53.827 54.000 -0.121 0.000 0.827 117 D CB 0.122 40.871 40.800 -0.084 0.000 0.989 117 D HN 0.427 nan 8.370 nan 0.000 0.494 118 Q N 1.055 120.794 119.800 -0.101 0.000 2.263 118 Q HA 0.056 4.351 4.340 -0.075 0.000 0.289 118 Q C -0.397 175.615 176.000 0.020 0.000 1.061 118 Q CA 0.243 56.022 55.803 -0.040 0.000 0.927 118 Q CB 0.400 29.118 28.738 -0.032 0.000 1.154 118 Q HN 0.243 nan 8.270 nan 0.000 0.378 119 L N 3.623 124.865 121.223 0.030 0.000 2.397 119 L HA 0.637 4.933 4.340 -0.075 0.000 0.271 119 L C 0.792 177.658 176.870 -0.006 0.000 1.148 119 L CA 0.255 55.129 54.840 0.056 0.000 0.825 119 L CB 0.787 42.871 42.059 0.041 0.000 1.117 119 L HN 0.858 nan 8.230 nan 0.000 0.456 120 G N 0.447 109.182 108.800 -0.109 0.000 2.600 120 G HA2 0.611 4.527 3.960 -0.075 0.000 0.293 120 G HA3 0.611 4.527 3.960 -0.075 0.000 0.293 120 G C -0.635 174.058 174.900 -0.345 0.000 1.408 120 G CA -0.132 44.736 45.100 -0.385 0.000 0.782 120 G HN 0.951 nan 8.290 nan 0.000 0.482 121 G N -0.528 108.094 108.800 -0.296 0.000 2.814 121 G HA2 -0.049 3.866 3.960 -0.075 0.000 0.677 121 G HA3 -0.049 3.866 3.960 -0.075 0.000 0.677 121 G C 0.267 175.182 174.900 0.024 0.000 1.429 121 G CA 0.468 45.540 45.100 -0.047 0.000 0.868 121 G HN 0.886 nan 8.290 nan 0.000 0.553 122 D N -0.313 120.127 120.400 0.068 0.000 2.311 122 D HA -0.009 4.586 4.640 -0.075 0.000 0.212 122 D C 2.055 178.382 176.300 0.046 0.000 0.972 122 D CA 1.227 55.255 54.000 0.047 0.000 0.887 122 D CB 0.046 40.873 40.800 0.046 0.000 0.915 122 D HN 0.350 nan 8.370 nan 0.000 0.497 123 L N 0.311 121.579 121.223 0.075 0.000 2.965 123 L HA 0.197 4.492 4.340 -0.075 0.000 0.254 123 L C -0.260 176.652 176.870 0.070 0.000 1.220 123 L CA -0.402 54.477 54.840 0.065 0.000 1.023 123 L CB -0.026 42.071 42.059 0.064 0.000 1.355 123 L HN -0.056 nan 8.230 nan 0.000 0.545 124 N N 1.384 120.117 118.700 0.056 0.000 2.666 124 N HA -0.163 4.532 4.740 -0.075 0.000 0.274 124 N C -0.400 175.175 175.510 0.107 0.000 1.043 124 N CA 0.792 53.872 53.050 0.050 0.000 0.782 124 N CB -0.655 37.854 38.487 0.037 0.000 0.912 124 N HN 0.259 nan 8.380 nan 0.000 0.556 125 S N -0.648 115.151 115.700 0.166 0.000 2.607 125 S HA 0.630 5.055 4.470 -0.075 0.000 0.303 125 S C 0.770 175.557 174.600 0.312 0.000 1.086 125 S CA -0.800 57.599 58.200 0.332 0.000 0.995 125 S CB 2.190 65.660 63.200 0.451 0.000 1.084 125 S HN 0.436 nan 8.310 nan 0.000 0.507 126 T N -0.764 113.998 114.554 0.348 0.000 2.847 126 T HA 0.391 4.696 4.350 -0.075 0.000 0.279 126 T C -2.293 172.214 174.700 -0.322 0.000 0.984 126 T CA -1.794 60.252 62.100 -0.089 0.000 0.988 126 T CB 0.485 69.194 68.868 -0.266 0.000 1.040 126 T HN 0.147 nan 8.240 nan 0.000 0.528 127 P HA -0.019 nan 4.420 nan 0.000 0.217 127 P C 1.623 178.834 177.300 -0.148 0.000 1.150 127 P CA 0.269 63.018 63.100 -0.585 0.000 0.832 127 P CB -0.032 31.324 31.700 -0.574 0.000 0.787 128 L N -1.274 119.860 121.223 -0.148 0.000 2.093 128 L HA -0.160 4.135 4.340 -0.075 0.000 0.208 128 L C 2.141 179.049 176.870 0.063 0.000 1.085 128 L CA 1.939 56.748 54.840 -0.051 0.000 0.755 128 L CB -1.320 40.676 42.059 -0.105 0.000 0.904 128 L HN 0.067 nan 8.230 nan 0.000 0.435 129 H N -2.606 116.529 119.070 0.107 0.000 2.319 129 H HA -0.227 4.284 4.556 -0.075 0.000 0.299 129 H C 1.786 177.275 175.328 0.268 0.000 1.092 129 H CA 1.810 57.968 56.048 0.184 0.000 1.302 129 H CB -0.188 29.708 29.762 0.222 0.000 1.373 129 H HN 0.372 nan 8.280 nan 0.000 0.497 130 W N 0.715 122.085 121.300 0.118 0.000 2.355 130 W HA -0.107 4.514 4.660 -0.065 0.000 0.309 130 W C 2.820 179.338 176.519 -0.002 0.000 1.206 130 W CA 1.283 58.650 57.345 0.037 0.000 1.284 130 W CB -0.963 28.515 29.460 0.030 0.000 1.145 130 W HN 0.198 nan 8.180 nan 0.000 0.502 131 A N -0.591 122.377 122.820 0.245 0.000 1.933 131 A HA -0.183 4.093 4.320 -0.075 0.000 0.218 131 A C 1.973 179.573 177.584 0.026 0.000 1.175 131 A CA 2.439 54.561 52.037 0.142 0.000 0.628 131 A CB -1.173 17.912 19.000 0.143 0.000 0.814 131 A HN 0.242 nan 8.150 nan 0.000 0.444 132 T N -0.385 114.216 114.554 0.079 0.000 2.737 132 T HA -0.127 4.178 4.350 -0.075 0.000 0.265 132 T C 2.066 176.805 174.700 0.066 0.000 1.038 132 T CA 1.474 63.621 62.100 0.078 0.000 1.144 132 T CB -0.232 68.733 68.868 0.161 0.000 0.866 132 T HN 0.506 nan 8.240 nan 0.000 0.434 133 R N 0.693 121.210 120.500 0.027 0.000 2.083 133 R HA -0.116 4.179 4.340 -0.075 0.000 0.237 133 R C 2.624 178.761 176.300 -0.271 0.000 1.137 133 R CA 1.440 57.438 56.100 -0.170 0.000 0.951 133 R CB -0.259 29.857 30.300 -0.307 0.000 0.851 133 R HN 0.245 nan 8.270 nan 0.000 0.434 134 Q N -0.383 119.236 119.800 -0.302 0.000 2.369 134 Q HA -0.018 4.277 4.340 -0.075 0.000 0.206 134 Q C 0.606 176.220 176.000 -0.644 0.000 0.963 134 Q CA 1.221 56.762 55.803 -0.438 0.000 0.894 134 Q CB 0.314 28.763 28.738 -0.482 0.000 0.965 134 Q HN 0.528 nan 8.270 nan 0.000 0.475 135 G N 0.113 108.463 108.800 -0.751 0.000 2.171 135 G HA2 -0.213 3.702 3.960 -0.075 0.000 0.238 135 G HA3 -0.213 3.702 3.960 -0.075 0.000 0.238 135 G C -0.743 173.843 174.900 -0.522 0.000 1.039 135 G CA 0.076 44.508 45.100 -1.114 0.000 0.759 135 G HN 0.413 nan 8.290 nan 0.000 0.501 136 H N 0.320 119.262 119.070 -0.213 0.000 2.908 136 H HA 0.283 4.794 4.556 -0.075 0.000 0.269 136 H C 1.614 176.875 175.328 -0.111 0.000 1.303 136 H CA -0.302 55.672 56.048 -0.124 0.000 1.341 136 H CB 0.789 30.511 29.762 -0.067 0.000 1.519 136 H HN 0.266 nan 8.280 nan 0.000 0.505 137 L N 1.784 123.003 121.223 -0.007 0.000 2.042 137 L HA -0.230 4.065 4.340 -0.075 0.000 0.210 137 L C 1.795 178.598 176.870 -0.113 0.000 1.076 137 L CA 1.208 56.003 54.840 -0.074 0.000 0.749 137 L CB 0.007 42.018 42.059 -0.079 0.000 0.893 137 L HN 0.396 nan 8.230 nan 0.000 0.432 138 S N -0.422 115.235 115.700 -0.071 0.000 2.382 138 S HA -0.233 4.192 4.470 -0.075 0.000 0.228 138 S C 1.741 176.307 174.600 -0.057 0.000 1.027 138 S CA 1.739 59.889 58.200 -0.084 0.000 0.991 138 S CB -0.191 62.969 63.200 -0.068 0.000 0.823 138 S HN 0.368 nan 8.310 nan 0.000 0.469 139 M N 1.439 121.030 119.600 -0.016 0.000 2.200 139 M HA 0.051 4.486 4.480 -0.075 0.000 0.265 139 M C 1.812 178.125 176.300 0.021 0.000 1.066 139 M CA 1.190 56.498 55.300 0.014 0.000 1.127 139 M CB -0.621 32.016 32.600 0.061 0.000 1.379 139 M HN 0.094 nan 8.290 nan 0.000 0.420 140 V N -0.878 119.039 119.914 0.005 0.000 2.343 140 V HA -0.243 3.832 4.120 -0.075 0.000 0.247 140 V C 2.349 178.447 176.094 0.007 0.000 1.051 140 V CA 1.709 64.018 62.300 0.015 0.000 1.036 140 V CB -0.802 31.027 31.823 0.011 0.000 0.654 140 V HN 0.356 nan 8.190 nan 0.000 0.451 141 V N -0.314 119.531 119.914 -0.116 0.000 2.295 141 V HA -0.334 3.741 4.120 -0.075 0.000 0.246 141 V C 2.441 178.557 176.094 0.036 0.000 1.049 141 V CA 2.415 64.646 62.300 -0.114 0.000 1.024 141 V CB -0.662 31.002 31.823 -0.264 0.000 0.648 141 V HN 0.597 nan 8.190 nan 0.000 0.447 142 Q N 0.081 119.906 119.800 0.042 0.000 2.030 142 Q HA -0.187 4.109 4.340 -0.075 0.000 0.204 142 Q C 2.060 178.197 176.000 0.228 0.000 0.986 142 Q CA 2.078 57.961 55.803 0.133 0.000 0.843 142 Q CB -0.445 28.354 28.738 0.102 0.000 0.904 142 Q HN 0.610 nan 8.270 nan 0.000 0.420 143 L N -0.577 120.728 121.223 0.138 0.000 2.046 143 L HA -0.170 4.126 4.340 -0.075 0.000 0.208 143 L C 2.569 179.527 176.870 0.145 0.000 1.077 143 L CA 1.278 56.195 54.840 0.128 0.000 0.747 143 L CB -0.396 41.686 42.059 0.038 0.000 0.896 143 L HN 0.380 nan 8.230 nan 0.000 0.432 144 M N -0.902 118.770 119.600 0.119 0.000 2.213 144 M HA -0.175 4.260 4.480 -0.075 0.000 0.263 144 M C 2.199 178.554 176.300 0.090 0.000 1.062 144 M CA 1.344 56.708 55.300 0.107 0.000 1.105 144 M CB -0.253 32.436 32.600 0.149 0.000 1.385 144 M HN 0.061 nan 8.290 nan 0.000 0.417 145 K N -0.077 120.378 120.400 0.091 0.000 2.147 145 K HA -0.128 4.147 4.320 -0.075 0.000 0.205 145 K C 1.102 177.629 176.600 -0.121 0.000 1.049 145 K CA 1.507 57.780 56.287 -0.024 0.000 0.936 145 K CB -0.315 32.144 32.500 -0.068 0.000 0.722 145 K HN 0.428 nan 8.250 nan 0.000 0.446 146 Y N -0.085 120.221 120.300 0.010 0.000 2.495 146 Y HA 0.141 4.648 4.550 -0.072 0.000 0.293 146 Y C 1.290 177.186 175.900 -0.006 0.000 1.186 146 Y CA 0.432 58.533 58.100 0.002 0.000 1.266 146 Y CB 0.311 38.770 38.460 -0.001 0.000 1.101 146 Y HN 0.282 nan 8.280 nan 0.000 0.517 147 G N -0.285 108.568 108.800 0.088 0.000 2.141 147 G HA2 -0.221 3.694 3.960 -0.075 0.000 0.242 147 G HA3 -0.221 3.694 3.960 -0.075 0.000 0.242 147 G C 0.369 175.290 174.900 0.035 0.000 0.982 147 G CA -0.164 44.965 45.100 0.049 0.000 0.662 147 G HN 0.611 nan 8.290 nan 0.000 0.527 148 A N 0.144 122.989 122.820 0.042 0.000 2.511 148 A HA 0.471 4.746 4.320 -0.075 0.000 0.242 148 A C 0.334 177.912 177.584 -0.011 0.000 1.069 148 A CA 0.748 52.783 52.037 -0.003 0.000 0.763 148 A CB 0.393 19.386 19.000 -0.012 0.000 1.001 148 A HN 0.430 nan 8.150 nan 0.000 0.498 149 D N 3.423 123.801 120.400 -0.036 0.000 2.396 149 D HA 0.298 4.893 4.640 -0.075 0.000 0.225 149 D C -1.432 174.842 176.300 -0.044 0.000 1.121 149 D CA -1.999 51.984 54.000 -0.027 0.000 0.853 149 D CB 1.173 41.961 40.800 -0.019 0.000 1.043 149 D HN 0.248 nan 8.370 nan 0.000 0.500 150 P HA -0.106 nan 4.420 nan 0.000 0.230 150 P C 0.916 178.243 177.300 0.045 0.000 1.158 150 P CA 0.515 63.615 63.100 0.000 0.000 0.769 150 P CB 0.214 31.928 31.700 0.025 0.000 0.807 151 S N -1.140 114.586 115.700 0.044 0.000 2.527 151 S HA 0.044 4.469 4.470 -0.075 0.000 0.222 151 S C 1.075 175.750 174.600 0.124 0.000 0.985 151 S CA -0.263 57.987 58.200 0.084 0.000 0.921 151 S CB -1.093 62.141 63.200 0.057 0.000 0.772 151 S HN 0.034 nan 8.310 nan 0.000 0.529 152 L N 1.582 122.863 121.223 0.097 0.000 2.499 152 L HA 0.238 4.533 4.340 -0.075 0.000 0.281 152 L C 0.107 177.164 176.870 0.312 0.000 1.234 152 L CA 0.081 55.004 54.840 0.138 0.000 0.839 152 L CB 0.156 42.245 42.059 0.049 0.000 1.104 152 L HN 0.277 nan 8.230 nan 0.000 0.500 153 I N 1.169 121.890 120.570 0.252 0.000 2.377 153 I HA 0.185 4.310 4.170 -0.075 0.000 0.293 153 I C -0.148 176.041 176.117 0.120 0.000 0.987 153 I CA -0.832 60.579 61.300 0.186 0.000 1.185 153 I CB 1.583 39.646 38.000 0.106 0.000 1.341 153 I HN 0.602 nan 8.210 nan 0.000 0.455 154 D N 4.235 124.547 120.400 -0.147 0.000 2.466 154 D HA 0.160 4.755 4.640 -0.075 0.000 0.262 154 D C 1.324 177.587 176.300 -0.062 0.000 1.177 154 D CA -0.619 53.253 54.000 -0.212 0.000 1.035 154 D CB 0.721 41.200 40.800 -0.535 0.000 1.105 154 D HN 0.585 nan 8.370 nan 0.000 0.551 155 G N -1.018 107.766 108.800 -0.026 0.000 2.479 155 G HA2 -0.240 3.675 3.960 -0.075 0.000 0.220 155 G HA3 -0.240 3.675 3.960 -0.075 0.000 0.220 155 G C 0.955 175.851 174.900 -0.007 0.000 1.115 155 G CA 0.386 45.486 45.100 0.000 0.000 0.757 155 G HN 0.630 nan 8.290 nan 0.000 0.560 156 E N -0.317 119.867 120.200 -0.026 0.000 2.479 156 E HA 0.266 4.571 4.350 -0.075 0.000 0.193 156 E C 1.674 178.273 176.600 -0.002 0.000 1.049 156 E CA 0.172 56.563 56.400 -0.014 0.000 0.870 156 E CB 0.176 29.857 29.700 -0.032 0.000 0.944 156 E HN 0.381 nan 8.360 nan 0.000 0.492 157 G N 1.136 109.929 108.800 -0.012 0.000 2.143 157 G HA2 -0.290 3.626 3.960 -0.075 0.000 0.249 157 G HA3 -0.290 3.626 3.960 -0.075 0.000 0.249 157 G C 0.264 175.154 174.900 -0.018 0.000 0.981 157 G CA 0.084 45.186 45.100 0.003 0.000 0.665 157 G HN 0.327 nan 8.290 nan 0.000 0.528 158 C N 0.771 120.046 119.300 -0.041 0.000 2.366 158 C HA 0.847 5.262 4.460 -0.075 0.000 0.345 158 C C 1.018 176.072 174.990 0.107 0.000 1.209 158 C CA -0.237 58.777 59.018 -0.008 0.000 2.050 158 C CB 1.490 29.196 27.740 -0.056 0.000 2.359 158 C HN 0.521 nan 8.230 nan 0.000 0.527 159 S N -0.021 115.926 115.700 0.410 0.000 2.747 159 S HA 0.264 4.689 4.470 -0.075 0.000 0.300 159 S C 1.007 175.808 174.600 0.336 0.000 1.121 159 S CA -0.649 57.796 58.200 0.409 0.000 0.995 159 S CB 0.910 64.337 63.200 0.379 0.000 1.113 159 S HN 0.883 nan 8.310 nan 0.000 0.547 160 C N 0.869 120.342 119.300 0.289 0.000 2.403 160 C HA -0.111 4.304 4.460 -0.075 0.000 0.277 160 C C 2.543 177.592 174.990 0.098 0.000 1.248 160 C CA 0.447 59.591 59.018 0.210 0.000 1.762 160 C CB -1.247 26.583 27.740 0.150 0.000 2.014 160 C HN 0.836 nan 8.230 nan 0.000 0.486 161 I N 0.544 121.101 120.570 -0.023 0.000 2.286 161 I HA -0.169 3.956 4.170 -0.075 0.000 0.248 161 I C 2.219 178.239 176.117 -0.161 0.000 1.115 161 I CA 1.808 63.031 61.300 -0.128 0.000 1.392 161 I CB -0.553 37.302 38.000 -0.240 0.000 1.065 161 I HN 0.441 nan 8.210 nan 0.000 0.418 162 H N -0.475 118.639 119.070 0.074 0.000 2.395 162 H HA -0.003 4.508 4.556 -0.075 0.000 0.299 162 H C 2.171 177.391 175.328 -0.180 0.000 1.070 162 H CA 1.639 57.692 56.048 0.008 0.000 1.356 162 H CB -0.308 29.480 29.762 0.042 0.000 1.401 162 H HN 0.266 nan 8.280 nan 0.000 0.524 163 L N 0.090 121.331 121.223 0.031 0.000 2.056 163 L HA -0.124 4.172 4.340 -0.075 0.000 0.207 163 L C 2.743 179.713 176.870 0.166 0.000 1.078 163 L CA 0.844 55.728 54.840 0.073 0.000 0.749 163 L CB -0.517 41.663 42.059 0.202 0.000 0.901 163 L HN 0.363 nan 8.230 nan 0.000 0.433 164 A N 0.180 123.093 122.820 0.155 0.000 1.902 164 A HA -0.169 4.106 4.320 -0.075 0.000 0.217 164 A C 2.531 180.164 177.584 0.083 0.000 1.181 164 A CA 1.823 53.975 52.037 0.192 0.000 0.623 164 A CB -0.675 18.424 19.000 0.164 0.000 0.818 164 A HN 0.399 nan 8.150 nan 0.000 0.443 165 A N 0.290 123.129 122.820 0.032 0.000 1.898 165 A HA -0.190 4.085 4.320 -0.075 0.000 0.216 165 A C 2.215 179.759 177.584 -0.066 0.000 1.181 165 A CA 1.699 53.751 52.037 0.024 0.000 0.620 165 A CB -0.707 18.350 19.000 0.094 0.000 0.819 165 A HN 0.780 nan 8.150 nan 0.000 0.442 166 Q N -2.140 117.517 119.800 -0.239 0.000 2.291 166 Q HA -0.055 4.240 4.340 -0.075 0.000 0.205 166 Q C 0.758 176.395 176.000 -0.606 0.000 0.970 166 Q CA 1.310 56.833 55.803 -0.466 0.000 0.876 166 Q CB -0.344 27.826 28.738 -0.947 0.000 0.935 166 Q HN 0.541 nan 8.270 nan 0.000 0.455 167 F N 0.518 120.308 119.950 -0.268 0.000 2.641 167 F HA 0.415 4.897 4.527 -0.074 0.000 0.302 167 F C 1.292 176.757 175.800 -0.559 0.000 1.098 167 F CA 0.032 57.779 58.000 -0.422 0.000 1.318 167 F CB 0.744 39.429 39.000 -0.526 0.000 1.035 167 F HN 0.227 nan 8.300 nan 0.000 0.551 168 G N 0.306 108.988 108.800 -0.197 0.000 2.225 168 G HA2 -0.314 3.601 3.960 -0.075 0.000 0.267 168 G HA3 -0.314 3.601 3.960 -0.075 0.000 0.267 168 G C 0.050 174.929 174.900 -0.035 0.000 1.024 168 G CA 0.017 45.060 45.100 -0.096 0.000 0.784 168 G HN 0.439 nan 8.290 nan 0.000 0.507 169 H N 0.906 120.036 119.070 0.101 0.000 2.855 169 H HA 0.286 4.797 4.556 -0.075 0.000 0.238 169 H C 1.896 177.276 175.328 0.085 0.000 1.847 169 H CA 0.499 56.596 56.048 0.082 0.000 1.368 169 H CB -0.185 29.622 29.762 0.076 0.000 1.758 169 H HN 0.249 nan 8.280 nan 0.000 0.546 170 T N 0.704 115.366 114.554 0.180 0.000 2.699 170 T HA -0.231 4.074 4.350 -0.075 0.000 0.268 170 T C 2.268 177.065 174.700 0.161 0.000 1.036 170 T CA 2.015 64.205 62.100 0.150 0.000 1.147 170 T CB 0.025 68.962 68.868 0.116 0.000 0.862 170 T HN 0.623 nan 8.240 nan 0.000 0.446 171 S N 1.194 116.982 115.700 0.146 0.000 2.399 171 S HA -0.002 4.423 4.470 -0.075 0.000 0.231 171 S C 2.059 176.754 174.600 0.158 0.000 1.022 171 S CA 0.753 59.035 58.200 0.136 0.000 0.983 171 S CB -0.695 62.560 63.200 0.091 0.000 0.803 171 S HN 0.518 nan 8.310 nan 0.000 0.480 172 I N 1.073 121.735 120.570 0.154 0.000 2.406 172 I HA -0.063 4.063 4.170 -0.075 0.000 0.249 172 I C 2.400 178.625 176.117 0.180 0.000 1.122 172 I CA 0.589 61.987 61.300 0.163 0.000 1.431 172 I CB -0.346 37.735 38.000 0.134 0.000 1.087 172 I HN 0.192 nan 8.210 nan 0.000 0.424 173 V N 1.244 121.257 119.914 0.166 0.000 2.332 173 V HA -0.330 3.745 4.120 -0.075 0.000 0.248 173 V C 2.740 178.907 176.094 0.121 0.000 1.055 173 V CA 2.155 64.532 62.300 0.129 0.000 1.038 173 V CB -0.970 30.940 31.823 0.145 0.000 0.651 173 V HN 0.498 nan 8.190 nan 0.000 0.450 174 A N -1.159 121.786 122.820 0.209 0.000 1.877 174 A HA -0.268 4.007 4.320 -0.075 0.000 0.216 174 A C 2.161 179.836 177.584 0.151 0.000 1.186 174 A CA 2.073 54.269 52.037 0.264 0.000 0.620 174 A CB -0.797 18.393 19.000 0.316 0.000 0.822 174 A HN 0.609 nan 8.150 nan 0.000 0.443 175 Y N 0.527 120.862 120.300 0.058 0.000 2.181 175 Y HA -0.164 4.341 4.550 -0.075 0.000 0.288 175 Y C 2.028 177.919 175.900 -0.016 0.000 1.146 175 Y CA 1.818 59.935 58.100 0.028 0.000 1.164 175 Y CB -0.287 38.193 38.460 0.034 0.000 0.982 175 Y HN 0.223 nan 8.280 nan 0.000 0.515 176 L N -0.616 120.627 121.223 0.035 0.000 2.046 176 L HA -0.253 4.042 4.340 -0.075 0.000 0.208 176 L C 2.367 179.125 176.870 -0.187 0.000 1.077 176 L CA 1.497 56.298 54.840 -0.066 0.000 0.747 176 L CB -0.564 41.495 42.059 0.001 0.000 0.896 176 L HN 0.262 nan 8.230 nan 0.000 0.432 177 I N -0.192 120.226 120.570 -0.254 0.000 2.315 177 I HA -0.231 3.894 4.170 -0.075 0.000 0.248 177 I C 2.747 178.645 176.117 -0.365 0.000 1.117 177 I CA 1.012 62.062 61.300 -0.416 0.000 1.404 177 I CB -0.413 37.063 38.000 -0.874 0.000 1.071 177 I HN 0.178 nan 8.210 nan 0.000 0.419 178 A N 0.370 123.007 122.820 -0.304 0.000 2.019 178 A HA -0.148 4.127 4.320 -0.075 0.000 0.219 178 A C 1.952 179.387 177.584 -0.249 0.000 1.164 178 A CA 1.354 53.261 52.037 -0.217 0.000 0.644 178 A CB -0.205 18.703 19.000 -0.154 0.000 0.805 178 A HN 0.191 nan 8.150 nan 0.000 0.449 179 K N -1.179 119.028 120.400 -0.322 0.000 2.417 179 K HA 0.221 4.496 4.320 -0.075 0.000 0.196 179 K C 1.050 177.549 176.600 -0.168 0.000 1.023 179 K CA 0.710 56.834 56.287 -0.273 0.000 1.122 179 K CB 0.056 32.349 32.500 -0.345 0.000 0.850 179 K HN 0.737 nan 8.250 nan 0.000 0.521 180 G N 0.572 109.275 108.800 -0.160 0.000 2.201 180 G HA2 -0.199 3.716 3.960 -0.075 0.000 0.212 180 G HA3 -0.199 3.716 3.960 -0.075 0.000 0.212 180 G C -0.038 174.799 174.900 -0.104 0.000 0.994 180 G CA -0.515 44.516 45.100 -0.115 0.000 0.644 180 G HN 0.192 nan 8.290 nan 0.000 0.508 181 Q N 1.144 120.871 119.800 -0.122 0.000 2.330 181 Q HA 0.263 4.558 4.340 -0.075 0.000 0.279 181 Q C -0.040 175.897 176.000 -0.104 0.000 1.024 181 Q CA 0.078 55.823 55.803 -0.097 0.000 0.900 181 Q CB 0.976 29.655 28.738 -0.100 0.000 1.221 181 Q HN 0.450 nan 8.270 nan 0.000 0.396 182 D N 1.617 121.979 120.400 -0.063 0.000 2.358 182 D HA -0.039 4.556 4.640 -0.075 0.000 0.258 182 D C 0.780 177.049 176.300 -0.052 0.000 1.223 182 D CA 0.063 54.036 54.000 -0.045 0.000 0.886 182 D CB 0.795 41.591 40.800 -0.007 0.000 1.120 182 D HN 0.273 nan 8.370 nan 0.000 0.482 183 V N 3.785 123.663 119.914 -0.061 0.000 2.720 183 V HA -0.149 3.926 4.120 -0.075 0.000 0.256 183 V C 0.891 176.993 176.094 0.013 0.000 1.082 183 V CA 1.651 63.925 62.300 -0.042 0.000 1.101 183 V CB -0.111 31.695 31.823 -0.028 0.000 0.693 183 V HN 0.541 nan 8.190 nan 0.000 0.479 184 D N -0.570 119.846 120.400 0.028 0.000 2.340 184 D HA 0.136 4.731 4.640 -0.075 0.000 0.217 184 D C 0.920 177.268 176.300 0.080 0.000 1.081 184 D CA -0.024 54.008 54.000 0.055 0.000 0.842 184 D CB 0.015 40.842 40.800 0.045 0.000 0.934 184 D HN 0.419 nan 8.370 nan 0.000 0.511 185 M N 1.198 120.848 119.600 0.082 0.000 2.338 185 M HA -0.053 4.382 4.480 -0.075 0.000 0.360 185 M C -0.239 176.250 176.300 0.315 0.000 1.547 185 M CA 0.650 56.042 55.300 0.154 0.000 1.001 185 M CB 0.253 32.928 32.600 0.126 0.000 2.008 185 M HN -0.199 nan 8.290 nan 0.000 0.464 186 M N 5.035 124.755 119.600 0.199 0.000 2.180 186 M HA 0.162 4.597 4.480 -0.075 0.000 0.358 186 M C 0.056 176.385 176.300 0.048 0.000 1.233 186 M CA -0.717 54.661 55.300 0.130 0.000 1.114 186 M CB 0.927 33.547 32.600 0.033 0.000 1.594 186 M HN 0.678 nan 8.290 nan 0.000 0.467 187 D N 2.446 122.710 120.400 -0.227 0.000 2.440 187 D HA 0.013 4.608 4.640 -0.075 0.000 0.269 187 D C 0.518 176.771 176.300 -0.079 0.000 1.249 187 D CA -0.215 53.559 54.000 -0.376 0.000 1.055 187 D CB 0.523 40.889 40.800 -0.723 0.000 1.104 187 D HN 0.404 nan 8.370 nan 0.000 0.561 188 Q N -0.824 118.963 119.800 -0.022 0.000 2.488 188 Q HA 0.021 4.316 4.340 -0.075 0.000 0.211 188 Q C 0.516 176.592 176.000 0.127 0.000 0.967 188 Q CA 0.437 56.275 55.803 0.058 0.000 0.926 188 Q CB -0.256 28.512 28.738 0.050 0.000 0.992 188 Q HN 0.479 nan 8.270 nan 0.000 0.506 189 N N -0.406 118.358 118.700 0.107 0.000 2.336 189 N HA 0.039 4.734 4.740 -0.075 0.000 0.189 189 N C 0.908 176.544 175.510 0.210 0.000 1.113 189 N CA 0.833 53.976 53.050 0.156 0.000 0.858 189 N CB 1.039 39.606 38.487 0.134 0.000 0.970 189 N HN 0.339 nan 8.380 nan 0.000 0.471 190 G N 0.706 109.569 108.800 0.105 0.000 2.159 190 G HA2 -0.235 3.680 3.960 -0.075 0.000 0.256 190 G HA3 -0.235 3.680 3.960 -0.075 0.000 0.256 190 G C 0.056 174.914 174.900 -0.070 0.000 0.977 190 G CA -0.078 45.009 45.100 -0.022 0.000 0.652 190 G HN 0.119 nan 8.290 nan 0.000 0.531 191 M N 1.905 121.423 119.600 -0.137 0.000 2.264 191 M HA 0.444 4.879 4.480 -0.075 0.000 0.352 191 M C 0.996 177.251 176.300 -0.075 0.000 1.173 191 M CA -0.060 55.059 55.300 -0.302 0.000 1.075 191 M CB 0.949 33.004 32.600 -0.908 0.000 1.621 191 M HN 0.451 nan 8.290 nan 0.000 0.457 192 T N -0.366 114.180 114.554 -0.014 0.000 2.912 192 T HA 0.456 4.761 4.350 -0.075 0.000 0.280 192 T C -2.179 172.679 174.700 0.264 0.000 0.989 192 T CA -1.701 60.507 62.100 0.180 0.000 0.995 192 T CB 1.248 70.180 68.868 0.107 0.000 1.077 192 T HN 0.311 nan 8.240 nan 0.000 0.531 193 P HA -0.036 nan 4.420 nan 0.000 0.216 193 P C 1.642 179.055 177.300 0.188 0.000 1.150 193 P CA 0.332 63.573 63.100 0.235 0.000 0.837 193 P CB -0.029 31.718 31.700 0.079 0.000 0.786 194 L N -1.581 119.722 121.223 0.133 0.000 2.083 194 L HA -0.116 4.179 4.340 -0.075 0.000 0.209 194 L C 2.268 179.196 176.870 0.097 0.000 1.083 194 L CA 1.903 56.812 54.840 0.114 0.000 0.752 194 L CB -0.944 41.178 42.059 0.104 0.000 0.899 194 L HN -0.101 nan 8.230 nan 0.000 0.433 195 M N -2.556 117.068 119.600 0.040 0.000 2.132 195 M HA -0.236 4.199 4.480 -0.075 0.000 0.263 195 M C 2.168 178.344 176.300 -0.206 0.000 1.065 195 M CA 2.128 57.372 55.300 -0.094 0.000 1.122 195 M CB -0.569 31.864 32.600 -0.278 0.000 1.365 195 M HN 0.293 nan 8.290 nan 0.000 0.411 196 W N 0.108 121.337 121.300 -0.119 0.000 2.358 196 W HA -0.142 4.474 4.660 -0.074 0.000 0.303 196 W C 2.680 179.152 176.519 -0.078 0.000 1.208 196 W CA 0.895 58.161 57.345 -0.132 0.000 1.274 196 W CB -0.238 29.167 29.460 -0.092 0.000 1.138 196 W HN 0.223 nan 8.180 nan 0.000 0.515 197 A N 0.249 123.189 122.820 0.199 0.000 1.898 197 A HA -0.089 4.186 4.320 -0.075 0.000 0.216 197 A C 1.992 179.612 177.584 0.061 0.000 1.181 197 A CA 2.098 54.197 52.037 0.103 0.000 0.620 197 A CB -1.252 17.803 19.000 0.092 0.000 0.819 197 A HN 0.202 nan 8.150 nan 0.000 0.442 198 A N -1.995 120.878 122.820 0.088 0.000 1.969 198 A HA -0.082 4.193 4.320 -0.075 0.000 0.218 198 A C 2.118 179.762 177.584 0.100 0.000 1.169 198 A CA 1.657 53.747 52.037 0.088 0.000 0.635 198 A CB -0.627 18.470 19.000 0.163 0.000 0.810 198 A HN 0.662 nan 8.150 nan 0.000 0.445 199 Y N -0.540 119.748 120.300 -0.020 0.000 2.420 199 Y HA 0.072 4.577 4.550 -0.075 0.000 0.292 199 Y C 2.203 178.096 175.900 -0.012 0.000 1.119 199 Y CA 1.113 59.207 58.100 -0.010 0.000 1.229 199 Y CB 0.239 38.603 38.460 -0.161 0.000 1.026 199 Y HN 0.149 nan 8.280 nan 0.000 0.554 200 R N -0.788 119.703 120.500 -0.015 0.000 2.316 200 R HA 0.157 4.452 4.340 -0.075 0.000 0.201 200 R C 0.309 176.578 176.300 -0.051 0.000 0.888 200 R CA 0.917 56.975 56.100 -0.071 0.000 1.041 200 R CB -0.329 29.943 30.300 -0.046 0.000 1.115 200 R HN 0.274 nan 8.270 nan 0.000 0.559 201 T N -0.618 113.887 114.554 -0.081 0.000 2.801 201 T HA 0.319 4.624 4.350 -0.075 0.000 0.306 201 T C -0.386 174.258 174.700 -0.095 0.000 1.020 201 T CA -0.656 61.425 62.100 -0.032 0.000 0.948 201 T CB 0.614 69.475 68.868 -0.013 0.000 0.962 201 T HN 0.057 nan 8.240 nan 0.000 0.465 202 H N 2.537 121.591 119.070 -0.027 0.000 2.799 202 H HA 0.517 5.028 4.556 -0.075 0.000 0.225 202 H C 0.550 175.865 175.328 -0.020 0.000 1.904 202 H CA -0.066 55.966 56.048 -0.027 0.000 1.344 202 H CB -0.364 29.370 29.762 -0.046 0.000 1.744 202 H HN 0.846 nan 8.280 nan 0.000 0.542 203 S N -1.792 113.937 115.700 0.048 0.000 2.615 203 S HA 0.219 4.644 4.470 -0.075 0.000 0.269 203 S C 0.676 175.292 174.600 0.027 0.000 1.161 203 S CA -0.858 57.365 58.200 0.038 0.000 0.817 203 S CB 1.005 64.230 63.200 0.041 0.000 1.131 203 S HN 0.036 nan 8.310 nan 0.000 0.467 204 V N 0.671 120.602 119.914 0.028 0.000 2.343 204 V HA -0.023 4.053 4.120 -0.075 0.000 0.247 204 V C 0.508 176.622 176.094 0.033 0.000 1.051 204 V CA 1.848 64.166 62.300 0.029 0.000 1.036 204 V CB -0.681 31.159 31.823 0.028 0.000 0.654 204 V HN 0.791 nan 8.190 nan 0.000 0.451 205 D N -0.471 119.951 120.400 0.037 0.000 2.228 205 D HA 0.302 4.897 4.640 -0.075 0.000 0.247 205 D C -1.825 174.503 176.300 0.048 0.000 0.995 205 D CA -1.731 52.296 54.000 0.046 0.000 0.903 205 D CB 1.749 42.580 40.800 0.051 0.000 1.205 205 D HN 0.063 nan 8.370 nan 0.000 0.459 206 P HA -0.012 nan 4.420 nan 0.000 0.245 206 P C 0.993 178.342 177.300 0.081 0.000 1.212 206 P CA 0.409 63.557 63.100 0.079 0.000 0.774 206 P CB 0.394 32.151 31.700 0.095 0.000 0.999 207 T N 0.487 115.080 114.554 0.064 0.000 2.665 207 T HA -0.185 4.120 4.350 -0.075 0.000 0.268 207 T C 1.969 176.705 174.700 0.060 0.000 1.035 207 T CA 1.436 63.575 62.100 0.066 0.000 1.151 207 T CB -0.428 68.472 68.868 0.053 0.000 0.862 207 T HN 0.202 nan 8.240 nan 0.000 0.438 208 R N 0.276 120.802 120.500 0.043 0.000 2.083 208 R HA -0.085 4.210 4.340 -0.075 0.000 0.237 208 R C 2.442 178.743 176.300 0.001 0.000 1.137 208 R CA 1.332 57.446 56.100 0.022 0.000 0.951 208 R CB -0.514 29.795 30.300 0.014 0.000 0.851 208 R HN 0.310 nan 8.270 nan 0.000 0.434 209 L N 1.136 122.366 121.223 0.013 0.000 2.012 209 L HA -0.158 4.137 4.340 -0.075 0.000 0.210 209 L C 2.089 178.979 176.870 0.034 0.000 1.073 209 L CA 1.681 56.505 54.840 -0.027 0.000 0.748 209 L CB -0.433 41.669 42.059 0.073 0.000 0.891 209 L HN 0.248 nan 8.230 nan 0.000 0.431 210 L N -1.111 120.209 121.223 0.163 0.000 2.042 210 L HA -0.265 4.030 4.340 -0.075 0.000 0.210 210 L C 2.508 179.478 176.870 0.166 0.000 1.076 210 L CA 1.424 56.409 54.840 0.242 0.000 0.749 210 L CB -0.593 41.569 42.059 0.171 0.000 0.893 210 L HN 0.321 nan 8.230 nan 0.000 0.432 211 L N -1.001 120.272 121.223 0.084 0.000 2.191 211 L HA -0.169 4.126 4.340 -0.075 0.000 0.212 211 L C 2.455 179.336 176.870 0.019 0.000 1.103 211 L CA 1.095 55.969 54.840 0.057 0.000 0.769 211 L CB -0.733 41.350 42.059 0.040 0.000 0.908 211 L HN 0.276 nan 8.230 nan 0.000 0.438 212 T N -0.765 113.754 114.554 -0.060 0.000 2.904 212 T HA -0.082 4.224 4.350 -0.075 0.000 0.267 212 T C 1.353 175.962 174.700 -0.151 0.000 1.059 212 T CA 1.015 63.019 62.100 -0.160 0.000 1.137 212 T CB -0.209 68.474 68.868 -0.310 0.000 0.879 212 T HN 0.197 nan 8.240 nan 0.000 0.467 213 F N 1.452 121.416 119.950 0.024 0.000 2.802 213 F HA 0.232 4.715 4.527 -0.074 0.000 0.300 213 F C 1.140 176.952 175.800 0.019 0.000 1.168 213 F CA -0.243 57.769 58.000 0.020 0.000 1.433 213 F CB -0.569 38.443 39.000 0.019 0.000 1.115 213 F HN 0.161 nan 8.300 nan 0.000 0.582 214 N N 0.907 119.702 118.700 0.159 0.000 2.780 214 N HA -0.166 4.529 4.740 -0.075 0.000 0.247 214 N C -0.218 175.354 175.510 0.102 0.000 1.076 214 N CA -0.155 52.958 53.050 0.105 0.000 0.688 214 N CB -0.683 37.856 38.487 0.087 0.000 0.957 214 N HN 0.124 nan 8.380 nan 0.000 0.551 215 V N -1.697 118.283 119.914 0.111 0.000 3.376 215 V HA 0.307 4.382 4.120 -0.075 0.000 0.303 215 V C 0.982 177.118 176.094 0.070 0.000 1.100 215 V CA -0.187 62.167 62.300 0.091 0.000 1.126 215 V CB 1.551 33.434 31.823 0.100 0.000 1.085 215 V HN 0.203 nan 8.190 nan 0.000 0.480 216 S N 1.546 117.282 115.700 0.061 0.000 2.405 216 S HA 0.253 4.678 4.470 -0.075 0.000 0.291 216 S C 0.993 175.627 174.600 0.057 0.000 1.137 216 S CA -0.532 57.698 58.200 0.051 0.000 1.061 216 S CB 0.937 64.162 63.200 0.042 0.000 1.001 216 S HN 0.635 nan 8.310 nan 0.000 0.507 217 V N 4.125 124.072 119.914 0.055 0.000 2.626 217 V HA -0.151 3.925 4.120 -0.075 0.000 0.252 217 V C 1.367 177.498 176.094 0.061 0.000 1.067 217 V CA 1.610 63.946 62.300 0.060 0.000 1.081 217 V CB -0.607 31.246 31.823 0.051 0.000 0.686 217 V HN 0.747 nan 8.190 nan 0.000 0.468 218 N N -0.429 118.301 118.700 0.051 0.000 2.268 218 N HA 0.261 4.956 4.740 -0.075 0.000 0.204 218 N C 0.007 175.547 175.510 0.050 0.000 1.124 218 N CA -0.224 52.856 53.050 0.051 0.000 0.838 218 N CB 0.192 38.701 38.487 0.037 0.000 0.994 218 N HN 0.371 nan 8.380 nan 0.000 0.489 219 L N 0.917 122.170 121.223 0.050 0.000 2.456 219 L HA 0.212 4.507 4.340 -0.075 0.000 0.272 219 L C 1.038 177.935 176.870 0.045 0.000 1.189 219 L CA -0.350 54.512 54.840 0.037 0.000 0.846 219 L CB 0.389 42.471 42.059 0.038 0.000 1.111 219 L HN 0.094 nan 8.230 nan 0.000 0.475 220 G N 1.224 110.032 108.800 0.012 0.000 2.400 220 G HA2 0.305 4.220 3.960 -0.075 0.000 0.333 220 G HA3 0.305 4.220 3.960 -0.075 0.000 0.333 220 G C -0.737 174.159 174.900 -0.007 0.000 1.143 220 G CA -0.576 44.519 45.100 -0.008 0.000 0.914 220 G HN 0.754 nan 8.290 nan 0.000 0.480 221 D N 1.114 121.543 120.400 0.049 0.000 2.423 221 D HA -0.049 4.547 4.640 -0.075 0.000 0.238 221 D C 1.096 177.341 176.300 -0.091 0.000 1.142 221 D CA -0.266 53.758 54.000 0.041 0.000 0.884 221 D CB 1.667 42.597 40.800 0.217 0.000 1.199 221 D HN 0.474 nan 8.370 nan 0.000 0.438 222 K N 1.657 121.933 120.400 -0.206 0.000 2.089 222 K HA -0.258 4.018 4.320 -0.075 0.000 0.210 222 K C 1.235 177.473 176.600 -0.602 0.000 1.048 222 K CA 1.598 57.615 56.287 -0.450 0.000 0.926 222 K CB -0.132 31.966 32.500 -0.670 0.000 0.714 222 K HN 0.554 nan 8.250 nan 0.000 0.448 223 Y N -1.708 118.463 120.300 -0.215 0.000 2.479 223 Y HA 0.061 4.566 4.550 -0.075 0.000 0.283 223 Y C 1.897 177.471 175.900 -0.544 0.000 1.109 223 Y CA 0.564 58.423 58.100 -0.401 0.000 1.239 223 Y CB 0.319 38.457 38.460 -0.538 0.000 1.108 223 Y HN 0.176 nan 8.280 nan 0.000 0.548 224 H N -0.739 118.364 119.070 0.054 0.000 2.874 224 H HA 0.244 4.755 4.556 -0.075 0.000 0.264 224 H C 0.476 175.687 175.328 -0.196 0.000 1.007 224 H CA 0.057 56.062 56.048 -0.072 0.000 1.207 224 H CB 0.427 30.124 29.762 -0.108 0.000 1.487 224 H HN 0.111 nan 8.280 nan 0.000 0.505 225 K N 1.185 121.520 120.400 -0.107 0.000 3.069 225 K HA -0.138 4.137 4.320 -0.075 0.000 0.267 225 K C -0.475 175.919 176.600 -0.343 0.000 1.082 225 K CA 0.138 56.320 56.287 -0.175 0.000 0.782 225 K CB -1.057 31.346 32.500 -0.163 0.000 1.230 225 K HN 0.212 nan 8.250 nan 0.000 0.488 226 N N 1.723 120.186 118.700 -0.395 0.000 2.444 226 N HA 0.069 4.764 4.740 -0.075 0.000 0.271 226 N C 0.331 175.663 175.510 -0.296 0.000 1.069 226 N CA 0.199 52.792 53.050 -0.762 0.000 0.965 226 N CB 1.233 38.843 38.487 -1.461 0.000 1.092 226 N HN 0.263 nan 8.380 nan 0.000 0.476 227 T N -1.460 113.095 114.554 0.001 0.000 2.788 227 T HA 0.396 4.702 4.350 -0.075 0.000 0.280 227 T C 1.516 176.372 174.700 0.260 0.000 0.984 227 T CA -0.404 61.813 62.100 0.194 0.000 0.972 227 T CB 0.893 69.909 68.868 0.246 0.000 1.039 227 T HN 0.375 nan 8.240 nan 0.000 0.530 228 A N 0.402 123.378 122.820 0.261 0.000 1.948 228 A HA -0.052 4.224 4.320 -0.075 0.000 0.220 228 A C 2.177 179.898 177.584 0.229 0.000 1.177 228 A CA 1.819 54.026 52.037 0.284 0.000 0.636 228 A CB -1.128 17.976 19.000 0.174 0.000 0.815 228 A HN 0.831 nan 8.150 nan 0.000 0.449 229 L N -0.854 120.447 121.223 0.130 0.000 2.046 229 L HA -0.141 4.154 4.340 -0.075 0.000 0.208 229 L C 2.226 179.100 176.870 0.006 0.000 1.077 229 L CA 2.495 57.362 54.840 0.045 0.000 0.747 229 L CB -0.826 41.209 42.059 -0.040 0.000 0.896 229 L HN 0.550 nan 8.230 nan 0.000 0.432 230 H N -1.995 117.041 119.070 -0.056 0.000 2.290 230 H HA -0.202 4.310 4.556 -0.075 0.000 0.298 230 H C 1.843 177.094 175.328 -0.127 0.000 1.087 230 H CA 2.860 58.802 56.048 -0.176 0.000 1.291 230 H CB -0.529 28.994 29.762 -0.398 0.000 1.369 230 H HN 0.426 nan 8.280 nan 0.000 0.492 231 W N 0.570 121.949 121.300 0.131 0.000 2.342 231 W HA -0.170 4.446 4.660 -0.074 0.000 0.297 231 W C 2.823 179.460 176.519 0.195 0.000 1.213 231 W CA 0.853 58.265 57.345 0.112 0.000 1.251 231 W CB -0.277 29.196 29.460 0.022 0.000 1.136 231 W HN 0.194 nan 8.180 nan 0.000 0.526 232 A N -0.023 122.992 122.820 0.326 0.000 1.902 232 A HA -0.159 4.117 4.320 -0.075 0.000 0.217 232 A C 1.989 179.665 177.584 0.155 0.000 1.181 232 A CA 2.037 54.187 52.037 0.188 0.000 0.623 232 A CB -1.101 17.972 19.000 0.122 0.000 0.818 232 A HN 0.099 nan 8.150 nan 0.000 0.443 233 V N 0.205 120.198 119.914 0.133 0.000 2.295 233 V HA -0.254 3.821 4.120 -0.075 0.000 0.246 233 V C 2.548 178.722 176.094 0.133 0.000 1.049 233 V CA 1.933 64.296 62.300 0.105 0.000 1.024 233 V CB -0.808 31.045 31.823 0.049 0.000 0.648 233 V HN 0.575 nan 8.190 nan 0.000 0.447 234 L N 0.196 121.522 121.223 0.173 0.000 2.127 234 L HA -0.158 4.137 4.340 -0.075 0.000 0.211 234 L C 2.376 179.406 176.870 0.266 0.000 1.089 234 L CA 1.586 56.558 54.840 0.219 0.000 0.757 234 L CB -0.601 41.619 42.059 0.268 0.000 0.899 234 L HN 0.387 nan 8.230 nan 0.000 0.434 235 A N -0.635 122.348 122.820 0.272 0.000 2.275 235 A HA 0.324 4.599 4.320 -0.075 0.000 0.212 235 A C 1.644 179.334 177.584 0.177 0.000 1.201 235 A CA 0.566 52.686 52.037 0.139 0.000 0.843 235 A CB -0.299 18.675 19.000 -0.043 0.000 0.873 235 A HN 0.471 nan 8.150 nan 0.000 0.492 236 G N 0.238 109.122 108.800 0.140 0.000 2.249 236 G HA2 -0.280 3.635 3.960 -0.075 0.000 0.273 236 G HA3 -0.280 3.635 3.960 -0.075 0.000 0.273 236 G C 0.057 175.035 174.900 0.130 0.000 1.036 236 G CA 0.340 45.507 45.100 0.112 0.000 0.824 236 G HN 0.501 nan 8.290 nan 0.000 0.504 237 N N 0.988 119.733 118.700 0.074 0.000 3.034 237 N HA 0.232 4.928 4.740 -0.075 0.000 0.265 237 N C 1.976 177.484 175.510 -0.003 0.000 1.166 237 N CA 0.629 53.666 53.050 -0.022 0.000 1.081 237 N CB 0.119 38.450 38.487 -0.261 0.000 1.378 237 N HN 0.468 nan 8.380 nan 0.000 0.520 238 T N -1.760 112.764 114.554 -0.050 0.000 2.788 238 T HA -0.141 4.164 4.350 -0.075 0.000 0.268 238 T C 1.671 176.320 174.700 -0.086 0.000 1.044 238 T CA 1.538 63.536 62.100 -0.171 0.000 1.139 238 T CB -0.369 68.114 68.868 -0.642 0.000 0.867 238 T HN 0.235 nan 8.240 nan 0.000 0.454 239 T N 1.716 116.228 114.554 -0.070 0.000 2.684 239 T HA -0.052 4.253 4.350 -0.075 0.000 0.267 239 T C 2.082 176.804 174.700 0.037 0.000 1.036 239 T CA 1.366 63.458 62.100 -0.013 0.000 1.148 239 T CB -0.622 68.242 68.868 -0.006 0.000 0.863 239 T HN 0.264 nan 8.240 nan 0.000 0.436 240 V N 1.087 121.014 119.914 0.023 0.000 2.548 240 V HA -0.058 4.018 4.120 -0.075 0.000 0.249 240 V C 2.342 178.483 176.094 0.079 0.000 1.055 240 V CA 1.040 63.364 62.300 0.040 0.000 1.065 240 V CB -0.569 31.260 31.823 0.010 0.000 0.681 240 V HN 0.485 nan 8.190 nan 0.000 0.462 241 I N 0.089 120.725 120.570 0.110 0.000 2.151 241 I HA -0.275 3.851 4.170 -0.075 0.000 0.243 241 I C 2.561 178.763 176.117 0.143 0.000 1.080 241 I CA 1.815 63.202 61.300 0.145 0.000 1.339 241 I CB -0.405 37.736 38.000 0.235 0.000 1.039 241 I HN 0.294 nan 8.210 nan 0.000 0.409 242 S N 0.931 116.746 115.700 0.192 0.000 2.356 242 S HA -0.137 4.288 4.470 -0.075 0.000 0.223 242 S C 1.985 176.649 174.600 0.106 0.000 1.032 242 S CA 1.242 59.540 58.200 0.162 0.000 1.005 242 S CB -0.446 62.881 63.200 0.211 0.000 0.867 242 S HN 0.334 nan 8.310 nan 0.000 0.449 243 L N 1.060 122.338 121.223 0.091 0.000 2.012 243 L HA -0.127 4.168 4.340 -0.075 0.000 0.210 243 L C 2.341 179.247 176.870 0.059 0.000 1.073 243 L CA 1.180 56.060 54.840 0.067 0.000 0.748 243 L CB -0.711 41.383 42.059 0.058 0.000 0.891 243 L HN 0.285 nan 8.230 nan 0.000 0.431 244 L N -0.591 120.671 121.223 0.064 0.000 2.046 244 L HA -0.228 4.067 4.340 -0.075 0.000 0.208 244 L C 2.555 179.451 176.870 0.044 0.000 1.077 244 L CA 1.158 56.032 54.840 0.056 0.000 0.747 244 L CB -0.483 41.613 42.059 0.063 0.000 0.896 244 L HN 0.271 nan 8.230 nan 0.000 0.432 245 L N 0.107 121.357 121.223 0.045 0.000 2.046 245 L HA -0.213 4.082 4.340 -0.075 0.000 0.208 245 L C 3.183 180.068 176.870 0.026 0.000 1.077 245 L CA 1.734 56.591 54.840 0.029 0.000 0.747 245 L CB -1.112 40.965 42.059 0.030 0.000 0.896 245 L HN 0.372 nan 8.230 nan 0.000 0.432 246 E N 0.512 120.733 120.200 0.036 0.000 2.204 246 E HA -0.100 4.206 4.350 -0.075 0.000 0.195 246 E C 2.012 178.626 176.600 0.024 0.000 0.990 246 E CA 1.261 57.679 56.400 0.029 0.000 0.821 246 E CB -0.606 29.116 29.700 0.037 0.000 0.750 246 E HN 0.582 nan 8.360 nan 0.000 0.477 247 A N -0.959 121.878 122.820 0.028 0.000 2.302 247 A HA 0.510 4.785 4.320 -0.075 0.000 0.219 247 A C 1.997 179.595 177.584 0.024 0.000 1.243 247 A CA 1.061 53.114 52.037 0.027 0.000 0.856 247 A CB -0.547 18.474 19.000 0.035 0.000 0.893 247 A HN 1.523 nan 8.150 nan 0.000 0.491 248 G N -1.660 107.151 108.800 0.019 0.000 2.132 248 G HA2 0.124 4.040 3.960 -0.075 0.000 0.228 248 G HA3 0.124 4.040 3.960 -0.075 0.000 0.228 248 G C 0.385 175.294 174.900 0.014 0.000 1.000 248 G CA 0.129 45.237 45.100 0.014 0.000 0.693 248 G HN 1.602 nan 8.290 nan 0.000 0.515 249 A N -0.049 122.782 122.820 0.017 0.000 2.540 249 A HA 0.474 4.749 4.320 -0.075 0.000 0.239 249 A C 0.710 178.293 177.584 -0.002 0.000 1.061 249 A CA 0.471 52.517 52.037 0.015 0.000 0.758 249 A CB 0.262 19.272 19.000 0.017 0.000 0.991 249 A HN 0.729 nan 8.150 nan 0.000 0.502 250 N N 2.701 121.400 118.700 -0.002 0.000 2.402 250 N HA 0.153 4.848 4.740 -0.075 0.000 0.252 250 N C 0.810 176.295 175.510 -0.042 0.000 1.118 250 N CA -0.198 52.845 53.050 -0.012 0.000 0.945 250 N CB 0.945 39.435 38.487 0.005 0.000 1.147 250 N HN 0.258 nan 8.380 nan 0.000 0.495 251 V N 2.408 122.292 119.914 -0.051 0.000 2.809 251 V HA -0.087 3.988 4.120 -0.075 0.000 0.256 251 V C 0.990 177.036 176.094 -0.080 0.000 1.080 251 V CA 1.312 63.564 62.300 -0.080 0.000 1.102 251 V CB -0.211 31.576 31.823 -0.061 0.000 0.705 251 V HN 0.611 nan 8.190 nan 0.000 0.475 252 D N 0.203 120.577 120.400 -0.043 0.000 2.369 252 D HA 0.235 4.831 4.640 -0.075 0.000 0.211 252 D C 1.059 177.363 176.300 0.007 0.000 1.077 252 D CA 0.444 54.430 54.000 -0.023 0.000 0.842 252 D CB 0.385 41.176 40.800 -0.015 0.000 0.947 252 D HN 0.423 nan 8.370 nan 0.000 0.509 253 A N 1.176 124.011 122.820 0.024 0.000 2.546 253 A HA 0.046 4.322 4.320 -0.075 0.000 0.243 253 A C 0.415 178.096 177.584 0.161 0.000 1.063 253 A CA 0.348 52.434 52.037 0.083 0.000 0.757 253 A CB 0.215 19.284 19.000 0.115 0.000 0.991 253 A HN 0.056 nan 8.150 nan 0.000 0.503 254 Q N 1.418 121.270 119.800 0.086 0.000 2.256 254 Q HA 0.295 4.591 4.340 -0.075 0.000 0.257 254 Q C -0.060 175.901 176.000 -0.065 0.000 0.936 254 Q CA -0.943 54.897 55.803 0.061 0.000 0.903 254 Q CB 1.430 30.178 28.738 0.018 0.000 1.263 254 Q HN 0.932 nan 8.270 nan 0.000 0.440 255 N N 1.222 119.815 118.700 -0.178 0.000 2.374 255 N HA 0.040 4.735 4.740 -0.075 0.000 0.284 255 N C 0.616 176.035 175.510 -0.151 0.000 1.280 255 N CA -0.412 52.451 53.050 -0.310 0.000 0.963 255 N CB 0.507 38.694 38.487 -0.501 0.000 1.141 255 N HN 0.724 nan 8.380 nan 0.000 0.565 256 I N -1.279 119.214 120.570 -0.128 0.000 2.567 256 I HA -0.135 3.990 4.170 -0.075 0.000 0.257 256 I C 0.961 177.050 176.117 -0.048 0.000 1.184 256 I CA 1.241 62.499 61.300 -0.069 0.000 1.451 256 I CB -0.050 37.925 38.000 -0.042 0.000 1.089 256 I HN 0.468 nan 8.210 nan 0.000 0.441 257 K N 0.610 120.976 120.400 -0.057 0.000 2.417 257 K HA 0.207 4.482 4.320 -0.075 0.000 0.196 257 K C 1.011 177.592 176.600 -0.031 0.000 1.023 257 K CA 0.595 56.860 56.287 -0.037 0.000 1.122 257 K CB 0.312 32.788 32.500 -0.040 0.000 0.850 257 K HN 0.455 nan 8.250 nan 0.000 0.521 258 G N 2.032 110.811 108.800 -0.035 0.000 2.143 258 G HA2 -0.286 3.629 3.960 -0.075 0.000 0.248 258 G HA3 -0.286 3.629 3.960 -0.075 0.000 0.248 258 G C -0.576 174.321 174.900 -0.004 0.000 0.991 258 G CA 0.024 45.113 45.100 -0.019 0.000 0.689 258 G HN 0.415 nan 8.290 nan 0.000 0.522 259 E N 0.714 120.913 120.200 -0.002 0.000 2.191 259 E HA 0.559 4.864 4.350 -0.075 0.000 0.278 259 E C 0.583 177.258 176.600 0.125 0.000 0.972 259 E CA -0.054 56.366 56.400 0.033 0.000 0.804 259 E CB 1.412 31.123 29.700 0.019 0.000 1.110 259 E HN 0.433 nan 8.360 nan 0.000 0.394 260 S N 1.198 116.950 115.700 0.087 0.000 2.693 260 S HA 0.471 4.896 4.470 -0.075 0.000 0.276 260 S C 1.076 175.622 174.600 -0.090 0.000 1.192 260 S CA -0.304 57.937 58.200 0.067 0.000 0.994 260 S CB 1.574 64.770 63.200 -0.008 0.000 1.012 260 S HN 0.596 nan 8.310 nan 0.000 0.550 261 A N 0.238 122.814 122.820 -0.407 0.000 1.972 261 A HA -0.004 4.272 4.320 -0.075 0.000 0.219 261 A C 1.967 179.459 177.584 -0.153 0.000 1.169 261 A CA 1.367 53.156 52.037 -0.413 0.000 0.635 261 A CB -0.969 17.743 19.000 -0.479 0.000 0.810 261 A HN 0.860 nan 8.150 nan 0.000 0.446 262 L N 0.102 121.259 121.223 -0.110 0.000 2.056 262 L HA -0.131 4.164 4.340 -0.075 0.000 0.207 262 L C 1.626 178.478 176.870 -0.029 0.000 1.078 262 L CA 2.344 57.152 54.840 -0.054 0.000 0.749 262 L CB -0.683 41.349 42.059 -0.046 0.000 0.901 262 L HN 0.327 nan 8.230 nan 0.000 0.433 263 D N -0.329 120.057 120.400 -0.024 0.000 2.123 263 D HA -0.214 4.381 4.640 -0.075 0.000 0.196 263 D C 2.308 178.608 176.300 -0.000 0.000 0.992 263 D CA 1.764 55.760 54.000 -0.006 0.000 0.833 263 D CB -0.221 40.581 40.800 0.002 0.000 0.954 263 D HN 0.382 nan 8.370 nan 0.000 0.455 264 L N 0.693 121.914 121.223 -0.004 0.000 2.083 264 L HA -0.147 4.148 4.340 -0.075 0.000 0.209 264 L C 2.603 179.484 176.870 0.017 0.000 1.083 264 L CA 1.040 55.884 54.840 0.007 0.000 0.752 264 L CB -0.453 41.610 42.059 0.007 0.000 0.899 264 L HN -0.028 nan 8.230 nan 0.000 0.433 265 A N 0.335 123.163 122.820 0.013 0.000 1.902 265 A HA -0.214 4.061 4.320 -0.075 0.000 0.217 265 A C 2.347 179.954 177.584 0.038 0.000 1.181 265 A CA 1.684 53.743 52.037 0.037 0.000 0.623 265 A CB -0.325 18.696 19.000 0.036 0.000 0.818 265 A HN 0.310 nan 8.150 nan 0.000 0.443 266 K N -0.565 119.848 120.400 0.023 0.000 2.026 266 K HA -0.182 4.093 4.320 -0.075 0.000 0.208 266 K C 2.360 178.974 176.600 0.023 0.000 1.048 266 K CA 1.675 57.975 56.287 0.022 0.000 0.929 266 K CB -0.240 32.267 32.500 0.012 0.000 0.713 266 K HN 0.589 nan 8.250 nan 0.000 0.439 267 Q N 0.281 120.093 119.800 0.020 0.000 2.112 267 Q HA -0.186 4.109 4.340 -0.075 0.000 0.206 267 Q C 2.137 178.153 176.000 0.027 0.000 0.987 267 Q CA 1.406 57.221 55.803 0.020 0.000 0.858 267 Q CB -0.093 28.655 28.738 0.017 0.000 0.905 267 Q HN 0.209 nan 8.270 nan 0.000 0.420 268 R N 0.824 121.344 120.500 0.035 0.000 2.280 268 R HA -0.073 4.223 4.340 -0.075 0.000 0.207 268 R C 0.029 176.354 176.300 0.043 0.000 1.043 268 R CA 0.575 56.700 56.100 0.042 0.000 1.006 268 R CB 0.181 30.513 30.300 0.053 0.000 0.885 268 R HN 0.078 nan 8.270 nan 0.000 0.467 269 K N 0.453 120.878 120.400 0.042 0.000 3.117 269 K HA -0.184 4.092 4.320 -0.075 0.000 0.269 269 K C -0.819 175.816 176.600 0.059 0.000 1.098 269 K CA 0.640 56.953 56.287 0.043 0.000 0.785 269 K CB -1.471 31.049 32.500 0.034 0.000 1.242 269 K HN 0.224 nan 8.250 nan 0.000 0.491 270 N N 1.095 119.842 118.700 0.079 0.000 2.527 270 N HA 0.138 4.834 4.740 -0.075 0.000 0.236 270 N C 0.929 176.527 175.510 0.146 0.000 0.999 270 N CA -0.073 53.046 53.050 0.116 0.000 0.935 270 N CB 1.263 39.832 38.487 0.137 0.000 1.132 270 N HN -0.069 nan 8.380 nan 0.000 0.511 271 V N 3.751 123.749 119.914 0.140 0.000 2.407 271 V HA -0.210 3.865 4.120 -0.075 0.000 0.248 271 V C 1.864 178.073 176.094 0.191 0.000 1.055 271 V CA 1.543 63.922 62.300 0.132 0.000 1.049 271 V CB -0.680 31.207 31.823 0.106 0.000 0.662 271 V HN 0.753 nan 8.190 nan 0.000 0.455 272 W N 0.042 121.380 121.300 0.063 0.000 2.358 272 W HA -0.220 4.396 4.660 -0.075 0.000 0.303 272 W C 2.411 179.015 176.519 0.142 0.000 1.208 272 W CA 1.943 59.355 57.345 0.111 0.000 1.274 272 W CB -0.144 29.335 29.460 0.031 0.000 1.138 272 W HN 0.134 nan 8.180 nan 0.000 0.515 273 M N -0.138 119.723 119.600 0.436 0.000 2.099 273 M HA -0.207 4.229 4.480 -0.075 0.000 0.262 273 M C 2.082 178.417 176.300 0.058 0.000 1.067 273 M CA 1.915 57.361 55.300 0.244 0.000 1.124 273 M CB -0.751 32.011 32.600 0.271 0.000 1.353 273 M HN 0.018 nan 8.290 nan 0.000 0.410 274 I N 0.468 121.079 120.570 0.068 0.000 2.163 274 I HA -0.363 3.762 4.170 -0.075 0.000 0.243 274 I C 1.893 177.992 176.117 -0.029 0.000 1.085 274 I CA 1.677 62.988 61.300 0.018 0.000 1.347 274 I CB -0.657 37.360 38.000 0.027 0.000 1.044 274 I HN 0.420 nan 8.210 nan 0.000 0.408 275 N N -0.545 118.128 118.700 -0.045 0.000 2.084 275 N HA -0.207 4.488 4.740 -0.075 0.000 0.190 275 N C 1.886 177.263 175.510 -0.221 0.000 1.030 275 N CA 1.192 54.167 53.050 -0.125 0.000 0.849 275 N CB -0.228 38.173 38.487 -0.144 0.000 1.012 275 N HN 0.377 nan 8.380 nan 0.000 0.423 276 H N 0.371 119.215 119.070 -0.377 0.000 2.321 276 H HA -0.027 4.485 4.556 -0.074 0.000 0.300 276 H C 1.871 177.057 175.328 -0.237 0.000 1.087 276 H CA 0.973 56.776 56.048 -0.409 0.000 1.319 276 H CB -0.168 29.156 29.762 -0.730 0.000 1.379 276 H HN 0.065 nan 8.280 nan 0.000 0.501 277 L N 0.443 121.629 121.223 -0.061 0.000 2.046 277 L HA -0.174 4.122 4.340 -0.075 0.000 0.208 277 L C 2.354 179.184 176.870 -0.066 0.000 1.077 277 L CA 1.585 56.393 54.840 -0.054 0.000 0.747 277 L CB -0.671 41.363 42.059 -0.041 0.000 0.896 277 L HN 0.302 nan 8.230 nan 0.000 0.432 278 Q N -0.710 119.046 119.800 -0.074 0.000 2.084 278 Q HA -0.227 4.068 4.340 -0.075 0.000 0.202 278 Q C 2.162 178.112 176.000 -0.083 0.000 0.978 278 Q CA 1.707 57.468 55.803 -0.070 0.000 0.844 278 Q CB -0.099 28.599 28.738 -0.067 0.000 0.898 278 Q HN 0.567 nan 8.270 nan 0.000 0.426 279 E N 0.225 120.353 120.200 -0.120 0.000 2.110 279 E HA -0.191 4.114 4.350 -0.075 0.000 0.193 279 E C 1.922 178.464 176.600 -0.098 0.000 0.988 279 E CA 0.885 57.207 56.400 -0.130 0.000 0.804 279 E CB -0.124 29.452 29.700 -0.208 0.000 0.745 279 E HN 0.347 nan 8.360 nan 0.000 0.458 280 A N 1.780 124.548 122.820 -0.087 0.000 1.902 280 A HA -0.216 4.059 4.320 -0.075 0.000 0.217 280 A C 2.127 179.683 177.584 -0.047 0.000 1.181 280 A CA 1.520 53.522 52.037 -0.058 0.000 0.623 280 A CB -0.489 18.485 19.000 -0.044 0.000 0.818 280 A HN 0.111 nan 8.150 nan 0.000 0.443 281 R N -0.251 120.220 120.500 -0.048 0.000 2.083 281 R HA -0.214 4.081 4.340 -0.075 0.000 0.237 281 R C 2.180 178.458 176.300 -0.037 0.000 1.137 281 R CA 2.036 58.112 56.100 -0.039 0.000 0.951 281 R CB -0.379 29.897 30.300 -0.040 0.000 0.851 281 R HN 0.661 nan 8.270 nan 0.000 0.434 282 Q N -0.499 119.275 119.800 -0.044 0.000 2.226 282 Q HA -0.069 4.226 4.340 -0.075 0.000 0.204 282 Q C 1.937 177.915 176.000 -0.037 0.000 0.975 282 Q CA 1.508 57.286 55.803 -0.041 0.000 0.866 282 Q CB 0.050 28.758 28.738 -0.049 0.000 0.915 282 Q HN 0.477 nan 8.270 nan 0.000 0.440 283 A N 0.972 123.768 122.820 -0.040 0.000 2.021 283 A HA 0.074 4.349 4.320 -0.075 0.000 0.216 283 A C 1.473 179.042 177.584 -0.024 0.000 1.163 283 A CA 0.911 52.928 52.037 -0.033 0.000 0.676 283 A CB -0.457 18.521 19.000 -0.037 0.000 0.818 283 A HN 0.273 nan 8.150 nan 0.000 0.453 284 K N 0.000 120.386 120.400 -0.024 0.000 2.780 284 K HA 0.000 4.275 4.320 -0.075 0.000 0.191 284 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 284 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543