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 3oyg_1_B DATA FIRST_RESID 116 DATA SEQUENCE DRPQKPFDKF FIDYIGPLPP SQGYLYVLVV VDGMTGFTWL YPTKAPSTSA DATA SEQUENCE TVKSLNVLTS IAIPKVIHSD QGAAFTSSTF AEWAKERGIH LEFSTPYHPQ DATA SEQUENCE SSGKVERKNS DIKRLLTKLL VGRPTKWYDL LPVVQLALNN TYSPVLKYTP DATA SEQUENCE HQLLFGIDSN TPFANQDTLD LTREEELSLL QEIR 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 116 D HA 0.000 nan 4.640 nan 0.000 0.175 116 D C 0.000 176.300 176.300 -0.001 0.000 2.045 116 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 116 D CB 0.000 40.800 40.800 0.001 0.000 0.688 117 R N 2.192 122.691 120.500 -0.002 0.000 2.539 117 R HA 0.749 5.087 4.340 -0.002 0.000 0.275 117 R C -2.002 174.299 176.300 0.001 0.000 1.077 117 R CA -1.144 54.955 56.100 -0.002 0.000 1.097 117 R CB -0.405 29.893 30.300 -0.004 0.000 1.018 117 R HN 0.062 nan 8.270 nan 0.000 0.483 118 P HA -0.024 nan 4.420 nan 0.000 0.272 118 P C -0.861 176.440 177.300 0.002 0.000 1.230 118 P CA -0.433 62.668 63.100 0.002 0.000 0.788 118 P CB 0.545 32.246 31.700 0.001 0.000 0.949 119 Q N 1.469 121.272 119.800 0.005 0.000 2.373 119 Q HA 0.169 4.508 4.340 -0.002 0.000 0.255 119 Q C -0.391 175.605 176.000 -0.007 0.000 0.980 119 Q CA 0.182 55.989 55.803 0.007 0.000 0.882 119 Q CB 0.488 29.237 28.738 0.017 0.000 1.249 119 Q HN 0.232 nan 8.270 nan 0.000 0.438 120 K N 2.599 122.991 120.400 -0.014 0.000 2.512 120 K HA 0.501 4.819 4.320 -0.002 0.000 0.263 120 K C -2.664 173.879 176.600 -0.094 0.000 0.966 120 K CA -2.155 54.102 56.287 -0.049 0.000 0.851 120 K CB 1.445 33.928 32.500 -0.029 0.000 1.395 120 K HN 0.420 nan 8.250 nan 0.000 0.440 121 P HA 0.136 nan 4.420 nan 0.000 0.267 121 P C -0.364 176.658 177.300 -0.463 0.000 1.200 121 P CA 0.222 63.028 63.100 -0.490 0.000 0.772 121 P CB 0.017 31.156 31.700 -0.935 0.000 0.855 122 F N -1.385 118.646 119.950 0.134 0.000 2.748 122 F HA -0.272 4.254 4.527 -0.002 0.000 0.370 122 F C 1.230 176.918 175.800 -0.186 0.000 0.620 122 F CA 0.477 58.410 58.000 -0.112 0.000 1.233 122 F CB -2.028 36.892 39.000 -0.134 0.000 1.708 122 F HN 0.261 nan 8.300 nan 0.000 0.298 123 D N 0.735 121.157 120.400 0.037 0.000 2.117 123 D HA -0.023 4.616 4.640 -0.002 0.000 0.198 123 D C 0.950 177.225 176.300 -0.041 0.000 0.982 123 D CA 1.750 55.750 54.000 -0.001 0.000 0.828 123 D CB 0.115 40.925 40.800 0.018 0.000 0.967 123 D HN 0.437 nan 8.370 nan 0.000 0.464 124 K N -0.489 119.914 120.400 0.005 0.000 2.565 124 K HA 0.198 4.517 4.320 -0.002 0.000 0.251 124 K C -1.736 174.975 176.600 0.186 0.000 0.956 124 K CA -0.522 55.733 56.287 -0.052 0.000 0.809 124 K CB 1.107 33.533 32.500 -0.124 0.000 1.267 124 K HN -0.322 nan 8.250 nan 0.000 0.438 125 F N 3.666 123.545 119.950 -0.119 0.000 2.443 125 F HA 0.494 5.020 4.527 -0.002 0.000 0.335 125 F C -0.354 175.345 175.800 -0.168 0.000 1.104 125 F CA -1.124 56.872 58.000 -0.006 0.000 1.013 125 F CB 0.912 39.948 39.000 0.061 0.000 1.136 125 F HN 0.338 nan 8.300 nan 0.000 0.470 126 F N 4.461 124.543 119.950 0.221 0.000 2.411 126 F HA 0.544 5.069 4.527 -0.002 0.000 0.352 126 F C 0.372 176.197 175.800 0.041 0.000 1.123 126 F CA -0.809 57.261 58.000 0.116 0.000 1.044 126 F CB 1.211 40.246 39.000 0.059 0.000 1.135 126 F HN 0.275 nan 8.300 nan 0.000 0.461 127 I N -0.211 120.405 120.570 0.077 0.000 2.797 127 I HA 0.875 5.044 4.170 -0.002 0.000 0.307 127 I C -1.444 174.561 176.117 -0.186 0.000 1.033 127 I CA -0.623 60.614 61.300 -0.105 0.000 1.071 127 I CB 2.361 40.199 38.000 -0.269 0.000 1.255 127 I HN 0.405 nan 8.210 nan 0.000 0.445 128 D N 1.818 122.136 120.400 -0.137 0.000 2.728 128 D HA 0.397 5.035 4.640 -0.002 0.000 0.249 128 D C -1.923 174.397 176.300 0.034 0.000 1.225 128 D CA -0.319 53.700 54.000 0.032 0.000 0.748 128 D CB 1.598 42.459 40.800 0.102 0.000 1.326 128 D HN 0.547 nan 8.370 nan 0.000 0.426 129 Y N 0.476 120.960 120.300 0.306 0.000 2.403 129 Y HA 0.664 5.213 4.550 -0.002 0.000 0.323 129 Y C 0.226 176.239 175.900 0.189 0.000 1.226 129 Y CA -0.461 57.789 58.100 0.250 0.000 1.235 129 Y CB 1.398 39.994 38.460 0.227 0.000 1.248 129 Y HN 0.195 nan 8.280 nan 0.000 0.489 130 I N 1.734 122.526 120.570 0.370 0.000 2.499 130 I HA 0.682 4.851 4.170 -0.002 0.000 0.288 130 I C 0.034 176.199 176.117 0.081 0.000 1.048 130 I CA -0.227 61.169 61.300 0.161 0.000 1.062 130 I CB 1.770 39.784 38.000 0.023 0.000 1.238 130 I HN 0.792 nan 8.210 nan 0.000 0.426 131 G N 6.052 114.815 108.800 -0.061 0.000 2.357 131 G HA2 0.133 4.092 3.960 -0.002 0.000 0.289 131 G HA3 0.133 4.092 3.960 -0.002 0.000 0.289 131 G C -3.264 171.417 174.900 -0.364 0.000 1.302 131 G CA -0.960 43.886 45.100 -0.424 0.000 0.936 131 G HN 0.352 nan 8.290 nan 0.000 0.513 132 P HA 0.592 nan 4.420 nan 0.000 0.272 132 P C -0.170 176.880 177.300 -0.417 0.000 1.223 132 P CA -0.259 62.369 63.100 -0.786 0.000 0.784 132 P CB 0.565 32.059 31.700 -0.343 0.000 0.923 133 L N 2.092 123.120 121.223 -0.326 0.000 2.271 133 L HA 0.552 4.891 4.340 -0.002 0.000 0.265 133 L C -2.279 174.624 176.870 0.056 0.000 1.013 133 L CA -2.658 52.083 54.840 -0.166 0.000 0.820 133 L CB 1.282 43.126 42.059 -0.358 0.000 1.352 133 L HN 0.180 nan 8.230 nan 0.000 0.443 134 P HA 0.121 nan 4.420 nan 0.000 0.266 134 P C -2.519 175.013 177.300 0.387 0.000 1.195 134 P CA -0.831 62.398 63.100 0.215 0.000 0.768 134 P CB -0.211 31.614 31.700 0.209 0.000 0.838 135 P HA 0.051 nan 4.420 nan 0.000 0.266 135 P C -0.348 176.995 177.300 0.072 0.000 1.195 135 P CA 0.545 63.751 63.100 0.176 0.000 0.768 135 P CB 0.467 32.212 31.700 0.075 0.000 0.838 136 S N 2.377 118.013 115.700 -0.107 0.000 2.750 136 S HA 0.132 4.600 4.470 -0.002 0.000 0.276 136 S C -0.523 173.910 174.600 -0.279 0.000 1.165 136 S CA -0.424 57.545 58.200 -0.385 0.000 1.047 136 S CB 0.045 62.554 63.200 -1.151 0.000 1.056 136 S HN 0.480 nan 8.310 nan 0.000 0.481 137 Q N 2.475 122.134 119.800 -0.234 0.000 2.435 137 Q HA -0.237 4.102 4.340 -0.002 0.000 0.286 137 Q C 0.957 176.832 176.000 -0.209 0.000 1.229 137 Q CA 1.234 56.889 55.803 -0.246 0.000 0.884 137 Q CB -2.237 26.208 28.738 -0.489 0.000 1.245 137 Q HN 1.816 nan 8.270 nan 0.000 0.488 138 G N -1.487 107.215 108.800 -0.163 0.000 2.168 138 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.263 138 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.263 138 G C -0.198 174.564 174.900 -0.230 0.000 0.977 138 G CA 0.646 45.631 45.100 -0.193 0.000 0.659 138 G HN 0.416 nan 8.290 nan 0.000 0.533 139 Y N -1.145 119.148 120.300 -0.011 0.000 2.352 139 Y HA 0.682 5.232 4.550 -0.001 0.000 0.326 139 Y C 1.471 177.581 175.900 0.350 0.000 1.166 139 Y CA -0.582 57.616 58.100 0.164 0.000 1.182 139 Y CB 1.372 39.940 38.460 0.181 0.000 1.216 139 Y HN -0.039 nan 8.280 nan 0.000 0.474 140 L N 0.771 122.369 121.223 0.625 0.000 2.902 140 L HA 0.277 4.615 4.340 -0.002 0.000 0.254 140 L C -0.916 176.097 176.870 0.239 0.000 1.115 140 L CA -0.023 55.089 54.840 0.453 0.000 0.947 140 L CB 0.557 42.793 42.059 0.294 0.000 1.369 140 L HN 0.555 nan 8.230 nan 0.000 0.538 141 Y N -0.858 119.671 120.300 0.381 0.000 2.602 141 Y HA 0.610 5.159 4.550 -0.003 0.000 0.342 141 Y C -0.329 175.757 175.900 0.310 0.000 1.029 141 Y CA -1.062 57.192 58.100 0.256 0.000 1.080 141 Y CB 2.318 40.908 38.460 0.216 0.000 1.284 141 Y HN -0.469 nan 8.280 nan 0.000 0.485 142 V N 2.911 123.050 119.914 0.375 0.000 2.531 142 V HA 0.296 4.415 4.120 -0.002 0.000 0.301 142 V C -1.037 175.218 176.094 0.268 0.000 1.034 142 V CA -0.765 61.696 62.300 0.269 0.000 0.865 142 V CB 1.745 33.596 31.823 0.045 0.000 0.995 142 V HN 0.489 nan 8.190 nan 0.000 0.424 143 L N 6.719 128.059 121.223 0.195 0.000 2.281 143 L HA 0.574 4.913 4.340 -0.002 0.000 0.285 143 L C -0.324 176.558 176.870 0.021 0.000 1.074 143 L CA 0.433 55.215 54.840 -0.096 0.000 0.817 143 L CB 1.339 43.327 42.059 -0.118 0.000 1.168 143 L HN 0.455 nan 8.230 nan 0.000 0.434 144 V N 6.162 126.057 119.914 -0.031 0.000 2.398 144 V HA 0.539 4.658 4.120 -0.002 0.000 0.286 144 V C -0.403 175.717 176.094 0.044 0.000 1.026 144 V CA -0.562 61.746 62.300 0.013 0.000 0.868 144 V CB 1.738 33.561 31.823 0.000 0.000 0.982 144 V HN 0.548 nan 8.190 nan 0.000 0.443 145 V N 5.484 125.463 119.914 0.109 0.000 2.531 145 V HA 0.585 4.703 4.120 -0.002 0.000 0.301 145 V C -0.520 175.676 176.094 0.169 0.000 1.034 145 V CA -0.608 61.779 62.300 0.144 0.000 0.865 145 V CB 2.041 33.966 31.823 0.170 0.000 0.995 145 V HN 0.555 nan 8.190 nan 0.000 0.424 146 V N 3.111 123.113 119.914 0.147 0.000 2.525 146 V HA 0.360 4.478 4.120 -0.002 0.000 0.299 146 V C -0.546 175.682 176.094 0.223 0.000 1.034 146 V CA -0.602 61.778 62.300 0.134 0.000 0.863 146 V CB 2.096 33.963 31.823 0.074 0.000 0.999 146 V HN 1.018 nan 8.190 nan 0.000 0.423 147 D N 3.593 124.117 120.400 0.207 0.000 2.390 147 D HA 0.361 5.000 4.640 -0.002 0.000 0.249 147 D C 1.285 177.776 176.300 0.319 0.000 1.144 147 D CA 0.829 55.041 54.000 0.355 0.000 0.880 147 D CB 1.932 42.957 40.800 0.374 0.000 1.182 147 D HN 0.551 nan 8.370 nan 0.000 0.451 148 G N 3.462 112.513 108.800 0.419 0.000 2.414 148 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.215 148 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.215 148 G C 1.326 176.326 174.900 0.167 0.000 1.188 148 G CA 0.423 45.751 45.100 0.380 0.000 0.783 148 G HN 0.547 nan 8.290 nan 0.000 0.537 149 M N 1.770 121.446 119.600 0.127 0.000 2.086 149 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 149 M C 2.637 178.945 176.300 0.013 0.000 1.067 149 M CA 2.435 57.761 55.300 0.045 0.000 1.116 149 M CB -0.925 31.677 32.600 0.005 0.000 1.348 149 M HN 0.404 nan 8.290 nan 0.000 0.407 150 T N -3.531 111.026 114.554 0.005 0.000 3.051 150 T HA 0.272 4.621 4.350 -0.002 0.000 0.255 150 T C 1.453 176.157 174.700 0.008 0.000 1.085 150 T CA 0.990 63.082 62.100 -0.015 0.000 1.109 150 T CB -0.195 68.632 68.868 -0.070 0.000 0.921 150 T HN 0.637 nan 8.240 nan 0.000 0.488 151 G N 0.985 109.795 108.800 0.017 0.000 2.162 151 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 151 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 151 G C -0.094 174.763 174.900 -0.071 0.000 0.976 151 G CA 0.020 45.103 45.100 -0.029 0.000 0.655 151 G HN 0.641 nan 8.290 nan 0.000 0.533 152 F N 2.226 122.041 119.950 -0.225 0.000 2.529 152 F HA 0.497 5.023 4.527 -0.002 0.000 0.365 152 F C 0.828 176.334 175.800 -0.491 0.000 1.102 152 F CA 1.051 58.796 58.000 -0.425 0.000 1.271 152 F CB 0.923 39.557 39.000 -0.611 0.000 1.120 152 F HN 0.016 nan 8.300 nan 0.000 0.579 153 T N 5.924 119.980 114.554 -0.830 0.000 2.807 153 T HA 0.271 4.620 4.350 -0.002 0.000 0.279 153 T C -1.010 173.346 174.700 -0.574 0.000 0.993 153 T CA -0.434 61.368 62.100 -0.497 0.000 0.970 153 T CB 0.733 69.367 68.868 -0.390 0.000 0.950 153 T HN 0.432 nan 8.240 nan 0.000 0.441 154 W N 3.402 124.620 121.300 -0.137 0.000 2.666 154 W HA 0.621 5.280 4.660 -0.002 0.000 0.334 154 W C -0.945 175.381 176.519 -0.321 0.000 1.051 154 W CA -0.904 56.325 57.345 -0.195 0.000 1.224 154 W CB 1.405 30.830 29.460 -0.059 0.000 1.405 154 W HN 0.327 nan 8.180 nan 0.000 0.513 155 L N 2.923 123.964 121.223 -0.302 0.000 2.362 155 L HA 0.518 4.857 4.340 -0.002 0.000 0.271 155 L C -1.385 175.130 176.870 -0.591 0.000 1.002 155 L CA -1.107 53.551 54.840 -0.303 0.000 0.818 155 L CB 1.647 43.601 42.059 -0.175 0.000 1.298 155 L HN 0.250 nan 8.230 nan 0.000 0.420 156 Y N 2.390 122.741 120.300 0.086 0.000 2.346 156 Y HA 0.367 4.915 4.550 -0.002 0.000 0.332 156 Y C -2.302 173.680 175.900 0.136 0.000 0.985 156 Y CA -2.571 55.581 58.100 0.087 0.000 1.112 156 Y CB 1.803 40.319 38.460 0.093 0.000 1.170 156 Y HN 0.337 nan 8.280 nan 0.000 0.447 157 P HA 0.111 nan 4.420 nan 0.000 0.271 157 P C -0.259 177.266 177.300 0.375 0.000 1.220 157 P CA 0.082 63.323 63.100 0.236 0.000 0.768 157 P CB 1.323 32.877 31.700 -0.243 0.000 0.848 158 T N -0.584 114.342 114.554 0.619 0.000 2.901 158 T HA 0.405 4.754 4.350 -0.002 0.000 0.293 158 T C 0.719 175.788 174.700 0.615 0.000 1.084 158 T CA -0.842 61.626 62.100 0.613 0.000 1.008 158 T CB 1.935 71.072 68.868 0.448 0.000 1.170 158 T HN 0.182 nan 8.240 nan 0.000 0.509 159 K N 0.082 120.683 120.400 0.335 0.000 2.379 159 K HA 0.561 4.880 4.320 -0.002 0.000 0.194 159 K C 0.506 177.179 176.600 0.121 0.000 1.031 159 K CA 0.190 56.582 56.287 0.175 0.000 1.037 159 K CB 0.495 32.991 32.500 -0.007 0.000 0.824 159 K HN 0.794 nan 8.250 nan 0.000 0.516 160 A N 1.230 124.021 122.820 -0.049 0.000 2.597 160 A HA 0.324 4.643 4.320 -0.002 0.000 0.292 160 A C -2.827 174.255 177.584 -0.836 0.000 1.057 160 A CA -1.048 50.723 52.037 -0.443 0.000 0.674 160 A CB 1.050 19.888 19.000 -0.271 0.000 1.278 160 A HN -0.147 nan 8.150 nan 0.000 0.416 161 P HA 0.201 nan 4.420 nan 0.000 0.212 161 P C -0.073 176.675 177.300 -0.921 0.000 1.816 161 P CA 0.208 62.343 63.100 -1.609 0.000 0.944 161 P CB -0.316 30.504 31.700 -1.467 0.000 1.896 162 S N -1.313 114.047 115.700 -0.566 0.000 2.722 162 S HA 0.348 4.817 4.470 -0.002 0.000 0.292 162 S C 1.372 175.831 174.600 -0.235 0.000 1.135 162 S CA -0.345 57.654 58.200 -0.336 0.000 1.003 162 S CB 0.449 63.515 63.200 -0.223 0.000 1.067 162 S HN 0.016 nan 8.310 nan 0.000 0.546 163 T N 1.625 116.070 114.554 -0.182 0.000 2.746 163 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 163 T C 2.141 176.810 174.700 -0.052 0.000 1.039 163 T CA 1.858 63.895 62.100 -0.105 0.000 1.142 163 T CB -0.646 68.207 68.868 -0.024 0.000 0.866 163 T HN 0.756 nan 8.240 nan 0.000 0.444 164 S N 1.559 117.228 115.700 -0.052 0.000 2.359 164 S HA -0.116 4.353 4.470 -0.002 0.000 0.224 164 S C 2.393 176.980 174.600 -0.023 0.000 1.035 164 S CA 1.456 59.638 58.200 -0.030 0.000 1.018 164 S CB -0.573 62.611 63.200 -0.027 0.000 0.876 164 S HN 0.511 nan 8.310 nan 0.000 0.448 165 A N 0.375 123.184 122.820 -0.019 0.000 1.969 165 A HA 0.026 4.345 4.320 -0.002 0.000 0.218 165 A C 2.363 179.994 177.584 0.078 0.000 1.169 165 A CA 1.987 54.051 52.037 0.046 0.000 0.635 165 A CB -1.353 17.677 19.000 0.050 0.000 0.810 165 A HN 0.632 nan 8.150 nan 0.000 0.445 166 T N -0.518 114.071 114.554 0.059 0.000 2.770 166 T HA -0.085 4.264 4.350 -0.002 0.000 0.263 166 T C 1.900 176.518 174.700 -0.137 0.000 1.039 166 T CA 1.452 63.569 62.100 0.028 0.000 1.142 166 T CB -0.405 68.450 68.868 -0.021 0.000 0.868 166 T HN 0.132 nan 8.240 nan 0.000 0.435 167 V N 1.491 121.290 119.914 -0.192 0.000 2.287 167 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 167 V C 2.494 178.464 176.094 -0.207 0.000 1.053 167 V CA 1.721 63.776 62.300 -0.409 0.000 1.027 167 V CB -0.500 31.132 31.823 -0.318 0.000 0.646 167 V HN 0.424 nan 8.190 nan 0.000 0.447 168 K N -0.146 120.206 120.400 -0.080 0.000 2.063 168 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 168 K C 2.423 178.981 176.600 -0.070 0.000 1.048 168 K CA 1.876 58.150 56.287 -0.023 0.000 0.928 168 K CB -0.324 32.191 32.500 0.025 0.000 0.713 168 K HN 0.383 nan 8.250 nan 0.000 0.442 169 S N 0.971 116.598 115.700 -0.121 0.000 2.355 169 S HA -0.039 4.430 4.470 -0.002 0.000 0.222 169 S C 1.852 176.164 174.600 -0.481 0.000 1.031 169 S CA 0.946 58.954 58.200 -0.321 0.000 0.993 169 S CB -0.162 62.909 63.200 -0.216 0.000 0.859 169 S HN 0.184 nan 8.310 nan 0.000 0.453 170 L N 1.712 122.767 121.223 -0.281 0.000 2.141 170 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 170 L C 2.147 179.063 176.870 0.076 0.000 1.094 170 L CA 0.673 55.433 54.840 -0.132 0.000 0.763 170 L CB -0.702 41.276 42.059 -0.134 0.000 0.908 170 L HN 0.250 nan 8.230 nan 0.000 0.437 171 N N 0.008 118.774 118.700 0.109 0.000 2.094 171 N HA -0.168 4.570 4.740 -0.002 0.000 0.191 171 N C 1.851 177.390 175.510 0.048 0.000 1.023 171 N CA 1.324 54.482 53.050 0.180 0.000 0.857 171 N CB -0.428 38.157 38.487 0.163 0.000 1.013 171 N HN 0.105 nan 8.380 nan 0.000 0.426 172 V N 1.092 120.971 119.914 -0.057 0.000 2.261 172 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 172 V C 2.370 178.437 176.094 -0.044 0.000 1.047 172 V CA 1.245 63.513 62.300 -0.055 0.000 1.015 172 V CB -0.682 31.082 31.823 -0.098 0.000 0.642 172 V HN 0.219 nan 8.190 nan 0.000 0.446 173 L N 1.209 122.347 121.223 -0.142 0.000 2.046 173 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 173 L C 2.514 179.338 176.870 -0.077 0.000 1.077 173 L CA 2.793 57.563 54.840 -0.116 0.000 0.747 173 L CB -1.068 40.880 42.059 -0.185 0.000 0.896 173 L HN 0.605 nan 8.230 nan 0.000 0.432 174 T N -3.673 110.880 114.554 -0.002 0.000 3.160 174 T HA -0.025 4.323 4.350 -0.002 0.000 0.257 174 T C 1.669 176.341 174.700 -0.046 0.000 1.147 174 T CA 0.679 62.772 62.100 -0.012 0.000 1.064 174 T CB -0.779 68.117 68.868 0.046 0.000 0.949 174 T HN 0.514 nan 8.240 nan 0.000 0.526 175 S N -0.121 115.568 115.700 -0.019 0.000 2.603 175 S HA 0.284 4.753 4.470 -0.002 0.000 0.220 175 S C 1.403 175.990 174.600 -0.020 0.000 0.967 175 S CA -0.267 57.921 58.200 -0.019 0.000 0.920 175 S CB -0.602 62.603 63.200 0.010 0.000 0.773 175 S HN 0.603 nan 8.310 nan 0.000 0.529 176 I N 0.154 120.703 120.570 -0.035 0.000 3.570 176 I HA 0.482 4.650 4.170 -0.002 0.000 0.270 176 I C 0.784 176.842 176.117 -0.099 0.000 1.162 176 I CA 0.278 61.568 61.300 -0.017 0.000 1.413 176 I CB 0.728 38.763 38.000 0.058 0.000 1.437 176 I HN 0.375 nan 8.210 nan 0.000 0.457 177 A N 1.116 123.839 122.820 -0.161 0.000 2.520 177 A HA 0.736 5.055 4.320 -0.002 0.000 0.298 177 A C -1.192 176.211 177.584 -0.302 0.000 1.051 177 A CA -0.341 51.479 52.037 -0.362 0.000 0.690 177 A CB 1.264 19.925 19.000 -0.565 0.000 1.281 177 A HN 0.106 nan 8.150 nan 0.000 0.402 178 I N 3.473 123.801 120.570 -0.404 0.000 2.354 178 I HA 0.382 4.551 4.170 -0.002 0.000 0.292 178 I C -2.020 173.824 176.117 -0.454 0.000 0.989 178 I CA -2.025 59.068 61.300 -0.345 0.000 1.188 178 I CB 2.099 39.926 38.000 -0.288 0.000 1.342 178 I HN 0.476 nan 8.210 nan 0.000 0.457 179 P HA 0.210 nan 4.420 nan 0.000 0.274 179 P C -0.228 176.861 177.300 -0.352 0.000 1.231 179 P CA -0.462 62.215 63.100 -0.704 0.000 0.790 179 P CB 1.384 32.481 31.700 -1.005 0.000 0.951 180 K N 0.263 120.519 120.400 -0.240 0.000 2.062 180 K HA 0.074 4.393 4.320 -0.002 0.000 0.205 180 K C 0.457 176.989 176.600 -0.114 0.000 1.051 180 K CA 0.992 57.192 56.287 -0.145 0.000 0.941 180 K CB -0.002 32.444 32.500 -0.090 0.000 0.719 180 K HN 0.245 nan 8.250 nan 0.000 0.440 181 V N 1.734 121.569 119.914 -0.132 0.000 2.656 181 V HA 0.328 4.447 4.120 -0.002 0.000 0.307 181 V C -0.662 175.342 176.094 -0.150 0.000 1.051 181 V CA -0.791 61.454 62.300 -0.092 0.000 0.893 181 V CB 2.063 33.870 31.823 -0.027 0.000 0.999 181 V HN 0.083 nan 8.190 nan 0.000 0.426 182 I N 3.628 124.110 120.570 -0.147 0.000 2.377 182 I HA 0.445 4.614 4.170 -0.002 0.000 0.293 182 I C -0.493 175.478 176.117 -0.243 0.000 0.987 182 I CA -0.463 60.762 61.300 -0.125 0.000 1.185 182 I CB 1.427 39.429 38.000 0.003 0.000 1.341 182 I HN 0.738 nan 8.210 nan 0.000 0.455 183 H N 5.269 124.099 119.070 -0.400 0.000 2.489 183 H HA 0.672 5.226 4.556 -0.002 0.000 0.343 183 H C -0.797 174.377 175.328 -0.257 0.000 1.086 183 H CA -0.324 55.486 56.048 -0.396 0.000 1.198 183 H CB 1.274 30.709 29.762 -0.544 0.000 1.490 183 H HN 0.645 nan 8.280 nan 0.000 0.504 184 S N 2.679 118.054 115.700 -0.541 0.000 2.638 184 S HA 0.302 4.771 4.470 -0.002 0.000 0.274 184 S C -0.884 173.649 174.600 -0.112 0.000 1.157 184 S CA -0.992 57.050 58.200 -0.264 0.000 0.826 184 S CB 1.482 64.362 63.200 -0.533 0.000 1.139 184 S HN 0.780 nan 8.310 nan 0.000 0.474 185 D N -0.061 120.417 120.400 0.130 0.000 2.414 185 D HA 0.134 4.772 4.640 -0.002 0.000 0.259 185 D C 0.153 176.639 176.300 0.310 0.000 1.269 185 D CA -0.429 53.692 54.000 0.202 0.000 1.028 185 D CB 0.006 40.917 40.800 0.186 0.000 1.093 185 D HN 0.589 nan 8.370 nan 0.000 0.545 186 Q N -0.404 119.482 119.800 0.143 0.000 2.294 186 Q HA 0.240 4.579 4.340 -0.002 0.000 0.256 186 Q C 0.550 176.547 176.000 -0.004 0.000 0.907 186 Q CA -0.281 55.529 55.803 0.011 0.000 0.954 186 Q CB 0.089 28.737 28.738 -0.149 0.000 1.102 186 Q HN 0.543 nan 8.270 nan 0.000 0.429 187 G N 0.362 109.241 108.800 0.132 0.000 2.474 187 G HA2 0.111 4.070 3.960 -0.002 0.000 0.233 187 G HA3 0.111 4.070 3.960 -0.002 0.000 0.233 187 G C 1.036 175.810 174.900 -0.210 0.000 1.278 187 G CA 0.271 45.332 45.100 -0.065 0.000 0.861 187 G HN 0.364 nan 8.290 nan 0.000 0.567 188 A N 2.602 125.271 122.820 -0.252 0.000 1.873 188 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 188 A C 2.878 180.284 177.584 -0.296 0.000 1.193 188 A CA 2.923 54.819 52.037 -0.235 0.000 0.629 188 A CB -1.039 17.834 19.000 -0.211 0.000 0.826 188 A HN 1.641 nan 8.150 nan 0.000 0.447 189 A N -1.334 121.187 122.820 -0.498 0.000 1.997 189 A HA -0.092 4.227 4.320 -0.002 0.000 0.221 189 A C 1.758 179.034 177.584 -0.513 0.000 1.172 189 A CA 1.941 53.637 52.037 -0.569 0.000 0.645 189 A CB -0.753 17.777 19.000 -0.783 0.000 0.813 189 A HN 0.559 nan 8.150 nan 0.000 0.454 190 F N -0.352 119.490 119.950 -0.181 0.000 2.754 190 F HA 0.097 4.623 4.527 -0.002 0.000 0.297 190 F C 2.300 178.228 175.800 0.213 0.000 1.122 190 F CA 1.112 59.015 58.000 -0.162 0.000 1.400 190 F CB -0.682 38.328 39.000 0.016 0.000 1.117 190 F HN 0.274 nan 8.300 nan 0.000 0.587 191 T N -3.232 111.395 114.554 0.123 0.000 3.023 191 T HA 0.125 4.474 4.350 -0.002 0.000 0.253 191 T C 0.914 175.628 174.700 0.024 0.000 1.038 191 T CA 0.170 62.241 62.100 -0.049 0.000 0.962 191 T CB -0.677 68.001 68.868 -0.317 0.000 1.018 191 T HN 0.108 nan 8.240 nan 0.000 0.521 192 S N 2.149 117.888 115.700 0.064 0.000 2.566 192 S HA 0.138 4.607 4.470 -0.002 0.000 0.280 192 S C 1.601 176.282 174.600 0.135 0.000 1.343 192 S CA -0.018 58.223 58.200 0.068 0.000 1.036 192 S CB 1.002 64.233 63.200 0.052 0.000 0.866 192 S HN 0.499 nan 8.310 nan 0.000 0.526 193 S N 1.839 117.592 115.700 0.089 0.000 2.428 193 S HA -0.109 4.359 4.470 -0.002 0.000 0.230 193 S C 1.651 176.323 174.600 0.121 0.000 1.014 193 S CA 1.013 59.271 58.200 0.098 0.000 0.957 193 S CB -1.408 61.827 63.200 0.059 0.000 0.784 193 S HN 0.841 nan 8.310 nan 0.000 0.499 194 T N 1.883 116.512 114.554 0.126 0.000 2.652 194 T HA -0.064 4.285 4.350 -0.002 0.000 0.267 194 T C 1.309 176.142 174.700 0.222 0.000 1.039 194 T CA 1.442 63.628 62.100 0.144 0.000 1.153 194 T CB -0.748 68.191 68.868 0.118 0.000 0.863 194 T HN 0.416 nan 8.240 nan 0.000 0.428 195 F N 2.287 122.303 119.950 0.109 0.000 2.202 195 F HA 0.004 4.530 4.527 -0.002 0.000 0.301 195 F C 2.475 178.428 175.800 0.254 0.000 1.082 195 F CA 0.613 58.709 58.000 0.160 0.000 1.313 195 F CB -0.704 38.381 39.000 0.143 0.000 1.024 195 F HN 0.159 nan 8.300 nan 0.000 0.495 196 A N -0.189 122.758 122.820 0.212 0.000 1.902 196 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 196 A C 2.198 179.809 177.584 0.046 0.000 1.181 196 A CA 1.628 53.732 52.037 0.112 0.000 0.623 196 A CB -0.653 18.433 19.000 0.144 0.000 0.818 196 A HN 0.346 nan 8.150 nan 0.000 0.443 197 E N -1.011 119.236 120.200 0.078 0.000 2.031 197 E HA -0.228 4.120 4.350 -0.002 0.000 0.193 197 E C 1.706 178.325 176.600 0.032 0.000 0.994 197 E CA 1.297 57.727 56.400 0.050 0.000 0.800 197 E CB -0.577 29.165 29.700 0.070 0.000 0.752 197 E HN 0.849 nan 8.360 nan 0.000 0.447 198 W N 1.582 122.802 121.300 -0.133 0.000 2.318 198 W HA -0.267 4.392 4.660 -0.001 0.000 0.313 198 W C 2.355 178.722 176.519 -0.253 0.000 1.221 198 W CA 2.825 60.062 57.345 -0.179 0.000 1.266 198 W CB -0.343 29.001 29.460 -0.193 0.000 1.150 198 W HN 0.079 nan 8.180 nan 0.000 0.496 199 A N 0.082 122.823 122.820 -0.131 0.000 1.930 199 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 199 A C 2.037 179.438 177.584 -0.304 0.000 1.175 199 A CA 1.814 53.658 52.037 -0.322 0.000 0.627 199 A CB -0.867 18.001 19.000 -0.220 0.000 0.815 199 A HN 0.379 nan 8.150 nan 0.000 0.443 200 K N -0.215 120.074 120.400 -0.186 0.000 2.057 200 K HA -0.170 4.148 4.320 -0.002 0.000 0.207 200 K C 1.869 178.358 176.600 -0.185 0.000 1.049 200 K CA 1.587 57.790 56.287 -0.141 0.000 0.931 200 K CB -0.167 32.290 32.500 -0.073 0.000 0.714 200 K HN 0.605 nan 8.250 nan 0.000 0.440 201 E N -0.139 119.927 120.200 -0.223 0.000 2.160 201 E HA -0.189 4.159 4.350 -0.002 0.000 0.195 201 E C 1.654 178.077 176.600 -0.295 0.000 0.991 201 E CA 1.185 57.445 56.400 -0.235 0.000 0.810 201 E CB 0.099 29.649 29.700 -0.250 0.000 0.742 201 E HN 0.198 nan 8.360 nan 0.000 0.466 202 R N -1.052 119.197 120.500 -0.418 0.000 2.362 202 R HA 0.123 4.462 4.340 -0.002 0.000 0.227 202 R C 0.779 176.891 176.300 -0.314 0.000 0.905 202 R CA 0.438 56.277 56.100 -0.435 0.000 1.067 202 R CB 0.903 30.782 30.300 -0.702 0.000 1.078 202 R HN 0.188 nan 8.270 nan 0.000 0.516 203 G N 1.794 110.447 108.800 -0.246 0.000 2.198 203 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 203 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 203 G C 0.067 174.867 174.900 -0.165 0.000 1.025 203 G CA 0.012 45.008 45.100 -0.172 0.000 0.769 203 G HN 0.258 nan 8.290 nan 0.000 0.507 204 I N 0.530 120.976 120.570 -0.207 0.000 2.342 204 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 204 I C 0.710 176.769 176.117 -0.096 0.000 1.010 204 I CA -1.052 60.145 61.300 -0.171 0.000 1.308 204 I CB 1.007 38.870 38.000 -0.228 0.000 1.400 204 I HN 0.276 nan 8.210 nan 0.000 0.488 205 H N 6.963 125.952 119.070 -0.135 0.000 2.580 205 H HA 0.447 5.002 4.556 -0.002 0.000 0.322 205 H C -0.998 174.251 175.328 -0.132 0.000 1.082 205 H CA -0.177 55.805 56.048 -0.110 0.000 1.383 205 H CB 0.787 30.495 29.762 -0.091 0.000 1.450 205 H HN 0.454 nan 8.280 nan 0.000 0.505 206 L N 4.622 125.404 121.223 -0.736 0.000 2.334 206 L HA 0.358 4.697 4.340 -0.002 0.000 0.277 206 L C 0.102 176.385 176.870 -0.977 0.000 1.075 206 L CA -0.376 54.045 54.840 -0.699 0.000 0.804 206 L CB 1.301 43.099 42.059 -0.436 0.000 1.174 206 L HN 0.718 nan 8.230 nan 0.000 0.438 207 E N 2.363 122.025 120.200 -0.896 0.000 2.263 207 E HA 0.475 4.824 4.350 -0.002 0.000 0.268 207 E C -1.805 174.254 176.600 -0.903 0.000 0.884 207 E CA -0.583 55.436 56.400 -0.635 0.000 0.766 207 E CB 1.593 31.165 29.700 -0.213 0.000 1.196 207 E HN 0.261 nan 8.360 nan 0.000 0.416 208 F N 1.637 121.468 119.950 -0.198 0.000 2.495 208 F HA 0.309 4.835 4.527 -0.002 0.000 0.327 208 F C 0.531 176.248 175.800 -0.138 0.000 1.103 208 F CA -0.820 57.045 58.000 -0.226 0.000 0.949 208 F CB 1.988 40.936 39.000 -0.086 0.000 1.142 208 F HN 0.280 nan 8.300 nan 0.000 0.457 209 S N 0.052 115.778 115.700 0.043 0.000 2.565 209 S HA 0.360 4.828 4.470 -0.002 0.000 0.276 209 S C 0.163 174.863 174.600 0.167 0.000 1.326 209 S CA -0.767 57.549 58.200 0.193 0.000 1.045 209 S CB 0.736 64.106 63.200 0.283 0.000 0.918 209 S HN 0.799 nan 8.310 nan 0.000 0.505 210 T N 0.432 115.090 114.554 0.173 0.000 2.934 210 T HA 0.203 4.552 4.350 -0.002 0.000 0.321 210 T C -2.644 172.099 174.700 0.072 0.000 1.080 210 T CA -0.976 61.207 62.100 0.139 0.000 1.132 210 T CB -0.877 68.110 68.868 0.198 0.000 1.039 210 T HN 0.491 nan 8.240 nan 0.000 0.543 211 P HA 0.098 nan 4.420 nan 0.000 0.265 211 P C -0.031 177.119 177.300 -0.251 0.000 1.193 211 P CA 0.063 63.003 63.100 -0.268 0.000 0.765 211 P CB -0.232 31.273 31.700 -0.325 0.000 0.823 212 Y N -0.165 120.064 120.300 -0.119 0.000 4.916 212 Y HA -0.258 4.290 4.550 -0.002 0.000 0.247 212 Y C 0.667 176.397 175.900 -0.283 0.000 0.962 212 Y CA 1.140 59.105 58.100 -0.225 0.000 1.933 212 Y CB -2.630 35.640 38.460 -0.317 0.000 1.451 212 Y HN 0.562 nan 8.280 nan 0.000 0.539 213 H N -0.297 118.866 119.070 0.154 0.000 2.348 213 H HA 0.393 4.948 4.556 -0.002 0.000 0.232 213 H C -2.529 172.872 175.328 0.122 0.000 1.419 213 H CA -2.306 53.819 56.048 0.130 0.000 1.416 213 H CB 0.530 30.364 29.762 0.122 0.000 1.510 213 H HN 0.072 nan 8.280 nan 0.000 0.507 214 P HA 0.089 nan 4.420 nan 0.000 0.271 214 P C -0.123 177.284 177.300 0.178 0.000 1.220 214 P CA -0.088 63.131 63.100 0.198 0.000 0.768 214 P CB 0.968 32.762 31.700 0.156 0.000 0.848 215 Q N 1.309 121.234 119.800 0.209 0.000 2.345 215 Q HA 0.684 5.023 4.340 -0.002 0.000 0.275 215 Q C -1.141 174.867 176.000 0.014 0.000 1.063 215 Q CA -0.737 55.132 55.803 0.110 0.000 0.819 215 Q CB 1.801 30.612 28.738 0.121 0.000 1.356 215 Q HN 0.274 nan 8.270 nan 0.000 0.418 216 S N 1.528 117.146 115.700 -0.137 0.000 3.906 216 S HA 0.604 5.073 4.470 -0.002 0.000 0.188 216 S C -0.434 173.962 174.600 -0.340 0.000 1.054 216 S CA 0.222 58.163 58.200 -0.431 0.000 1.503 216 S CB 0.554 63.384 63.200 -0.617 0.000 1.144 216 S HN 0.905 nan 8.310 nan 0.000 0.833 217 S N -0.462 115.007 115.700 -0.385 0.000 2.671 217 S HA 0.661 5.130 4.470 -0.002 0.000 0.277 217 S C 0.995 175.481 174.600 -0.190 0.000 1.165 217 S CA -0.246 57.829 58.200 -0.207 0.000 0.822 217 S CB 0.795 63.895 63.200 -0.165 0.000 1.150 217 S HN 0.646 nan 8.310 nan 0.000 0.479 218 G N 1.115 109.842 108.800 -0.122 0.000 2.529 218 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 218 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 218 G C 1.148 175.973 174.900 -0.125 0.000 1.177 218 G CA 1.447 46.484 45.100 -0.105 0.000 0.773 218 G HN 0.839 nan 8.290 nan 0.000 0.573 219 K N -0.289 120.033 120.400 -0.129 0.000 2.020 219 K HA -0.102 4.217 4.320 -0.002 0.000 0.212 219 K C 2.633 179.133 176.600 -0.166 0.000 1.050 219 K CA 1.720 57.928 56.287 -0.131 0.000 0.929 219 K CB -0.333 32.103 32.500 -0.107 0.000 0.714 219 K HN 0.207 nan 8.250 nan 0.000 0.443 220 V N 1.326 121.091 119.914 -0.248 0.000 2.358 220 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 220 V C 2.071 178.022 176.094 -0.238 0.000 1.047 220 V CA 1.840 63.952 62.300 -0.314 0.000 1.035 220 V CB -0.445 30.970 31.823 -0.680 0.000 0.658 220 V HN 0.391 nan 8.190 nan 0.000 0.452 221 E N 0.014 120.083 120.200 -0.219 0.000 2.058 221 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 221 E C 2.513 179.048 176.600 -0.109 0.000 0.997 221 E CA 1.472 57.787 56.400 -0.142 0.000 0.801 221 E CB -0.182 29.449 29.700 -0.114 0.000 0.746 221 E HN 0.526 nan 8.360 nan 0.000 0.450 222 R N 0.578 121.011 120.500 -0.110 0.000 2.081 222 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 222 R C 2.342 178.582 176.300 -0.100 0.000 1.131 222 R CA 1.206 57.249 56.100 -0.095 0.000 0.960 222 R CB -0.193 30.050 30.300 -0.095 0.000 0.856 222 R HN -0.090 nan 8.270 nan 0.000 0.436 223 K N 1.082 121.413 120.400 -0.116 0.000 2.026 223 K HA -0.082 4.236 4.320 -0.002 0.000 0.208 223 K C 1.655 178.191 176.600 -0.107 0.000 1.048 223 K CA 1.453 57.669 56.287 -0.119 0.000 0.929 223 K CB -0.296 32.126 32.500 -0.129 0.000 0.713 223 K HN 0.089 nan 8.250 nan 0.000 0.439 224 N N 0.034 118.675 118.700 -0.098 0.000 2.223 224 N HA -0.147 4.592 4.740 -0.002 0.000 0.185 224 N C 1.714 177.185 175.510 -0.065 0.000 1.016 224 N CA 1.330 54.336 53.050 -0.073 0.000 0.863 224 N CB -0.205 38.247 38.487 -0.058 0.000 0.983 224 N HN 0.286 nan 8.380 nan 0.000 0.429 225 S N 1.305 116.965 115.700 -0.066 0.000 2.348 225 S HA -0.137 4.332 4.470 -0.002 0.000 0.221 225 S C 1.294 175.856 174.600 -0.063 0.000 1.033 225 S CA 1.329 59.495 58.200 -0.057 0.000 1.010 225 S CB -0.154 63.014 63.200 -0.054 0.000 0.891 225 S HN 0.168 nan 8.310 nan 0.000 0.442 226 D N 1.400 121.755 120.400 -0.076 0.000 2.104 226 D HA -0.089 4.550 4.640 -0.002 0.000 0.194 226 D C 1.918 178.165 176.300 -0.089 0.000 0.994 226 D CA 1.400 55.351 54.000 -0.082 0.000 0.830 226 D CB -0.599 40.142 40.800 -0.097 0.000 0.959 226 D HN 0.481 nan 8.370 nan 0.000 0.452 227 I N 1.032 121.544 120.570 -0.097 0.000 2.091 227 I HA -0.314 3.855 4.170 -0.002 0.000 0.239 227 I C 2.357 178.420 176.117 -0.090 0.000 1.061 227 I CA 1.427 62.666 61.300 -0.102 0.000 1.317 227 I CB -0.207 37.733 38.000 -0.100 0.000 1.031 227 I HN -0.031 nan 8.210 nan 0.000 0.401 228 K N 0.405 120.759 120.400 -0.075 0.000 2.009 228 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 228 K C 2.286 178.844 176.600 -0.070 0.000 1.049 228 K CA 1.433 57.676 56.287 -0.072 0.000 0.929 228 K CB -0.323 32.145 32.500 -0.053 0.000 0.714 228 K HN 0.313 nan 8.250 nan 0.000 0.440 229 R N 0.673 121.136 120.500 -0.061 0.000 2.083 229 R HA -0.134 4.205 4.340 -0.002 0.000 0.237 229 R C 2.416 178.683 176.300 -0.055 0.000 1.137 229 R CA 1.093 57.162 56.100 -0.052 0.000 0.951 229 R CB -0.609 29.663 30.300 -0.046 0.000 0.851 229 R HN 0.134 nan 8.270 nan 0.000 0.434 230 L N 1.393 122.577 121.223 -0.065 0.000 2.083 230 L HA -0.120 4.218 4.340 -0.002 0.000 0.209 230 L C 2.017 178.850 176.870 -0.062 0.000 1.083 230 L CA 1.505 56.306 54.840 -0.065 0.000 0.752 230 L CB -0.456 41.552 42.059 -0.086 0.000 0.899 230 L HN 0.134 nan 8.230 nan 0.000 0.433 231 L N -1.291 119.883 121.223 -0.081 0.000 2.017 231 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 231 L C 2.330 179.151 176.870 -0.081 0.000 1.073 231 L CA 1.835 56.618 54.840 -0.096 0.000 0.745 231 L CB -1.047 40.921 42.059 -0.151 0.000 0.894 231 L HN 0.264 nan 8.230 nan 0.000 0.432 232 T N -0.757 113.751 114.554 -0.076 0.000 2.720 232 T HA -0.284 4.065 4.350 -0.002 0.000 0.268 232 T C 1.867 176.547 174.700 -0.032 0.000 1.037 232 T CA 1.631 63.696 62.100 -0.058 0.000 1.144 232 T CB -0.187 68.651 68.868 -0.050 0.000 0.864 232 T HN 0.239 nan 8.240 nan 0.000 0.444 233 K N 0.562 120.945 120.400 -0.028 0.000 2.097 233 K HA 0.052 4.371 4.320 -0.002 0.000 0.205 233 K C 2.036 178.637 176.600 0.001 0.000 1.050 233 K CA 0.969 57.249 56.287 -0.012 0.000 0.938 233 K CB -0.131 32.361 32.500 -0.013 0.000 0.718 233 K HN 0.317 nan 8.250 nan 0.000 0.442 234 L N 0.902 122.127 121.223 0.003 0.000 2.416 234 L HA -0.018 4.321 4.340 -0.002 0.000 0.216 234 L C 2.104 179.005 176.870 0.052 0.000 1.098 234 L CA -0.028 54.829 54.840 0.028 0.000 0.840 234 L CB -0.288 41.791 42.059 0.033 0.000 0.981 234 L HN 0.204 nan 8.230 nan 0.000 0.462 235 L N -0.244 121.003 121.223 0.039 0.000 2.027 235 L HA 0.012 4.350 4.340 -0.002 0.000 0.206 235 L C 1.362 178.267 176.870 0.059 0.000 1.074 235 L CA 0.754 55.635 54.840 0.068 0.000 0.745 235 L CB -1.700 40.371 42.059 0.020 0.000 0.898 235 L HN -0.035 nan 8.230 nan 0.000 0.433 236 V N -0.740 119.192 119.914 0.030 0.000 2.617 236 V HA 0.474 4.593 4.120 -0.002 0.000 0.304 236 V C 1.399 177.513 176.094 0.034 0.000 1.040 236 V CA 0.151 62.467 62.300 0.027 0.000 1.149 236 V CB -0.298 31.533 31.823 0.013 0.000 0.914 236 V HN 1.032 nan 8.190 nan 0.000 0.487 237 G N 4.293 113.114 108.800 0.035 0.000 2.299 237 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.237 237 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.237 237 G C 0.499 175.425 174.900 0.044 0.000 1.027 237 G CA 0.372 45.493 45.100 0.035 0.000 0.619 237 G HN 1.738 nan 8.290 nan 0.000 0.513 238 R N -0.601 119.935 120.500 0.061 0.000 2.640 238 R HA 0.366 4.705 4.340 -0.002 0.000 0.240 238 R C -2.141 174.229 176.300 0.117 0.000 1.519 238 R CA -0.628 55.517 56.100 0.075 0.000 1.570 238 R CB 0.977 31.319 30.300 0.071 0.000 1.446 238 R HN 0.222 nan 8.270 nan 0.000 0.738 239 P HA -0.104 nan 4.420 nan 0.000 0.236 239 P C 0.693 178.163 177.300 0.285 0.000 1.172 239 P CA 1.128 64.332 63.100 0.173 0.000 0.759 239 P CB 0.422 32.190 31.700 0.113 0.000 0.843 240 T N -2.504 112.163 114.554 0.187 0.000 3.003 240 T HA 0.193 4.542 4.350 -0.002 0.000 0.261 240 T C 1.556 176.257 174.700 0.003 0.000 1.003 240 T CA 0.578 62.742 62.100 0.107 0.000 0.917 240 T CB -0.259 68.641 68.868 0.054 0.000 1.084 240 T HN 0.050 nan 8.240 nan 0.000 0.522 241 K N 1.459 121.901 120.400 0.071 0.000 2.417 241 K HA 0.226 4.545 4.320 -0.002 0.000 0.196 241 K C 1.692 178.336 176.600 0.074 0.000 1.023 241 K CA 0.278 56.588 56.287 0.040 0.000 1.122 241 K CB -1.215 31.322 32.500 0.062 0.000 0.850 241 K HN 0.797 nan 8.250 nan 0.000 0.521 242 W N -1.138 120.213 121.300 0.086 0.000 2.374 242 W HA -0.224 4.435 4.660 -0.002 0.000 0.288 242 W C 1.597 178.160 176.519 0.073 0.000 1.218 242 W CA 0.894 58.278 57.345 0.064 0.000 1.245 242 W CB -0.742 28.745 29.460 0.045 0.000 1.126 242 W HN 0.391 nan 8.180 nan 0.000 0.545 243 Y N 3.111 123.113 120.300 -0.497 0.000 2.102 243 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 243 Y C 2.131 177.964 175.900 -0.111 0.000 1.178 243 Y CA 2.750 60.607 58.100 -0.405 0.000 1.146 243 Y CB -0.713 37.434 38.460 -0.523 0.000 0.968 243 Y HN -0.174 nan 8.280 nan 0.000 0.504 244 D N 0.024 120.466 120.400 0.071 0.000 2.219 244 D HA -0.119 4.520 4.640 -0.002 0.000 0.205 244 D C 2.037 178.330 176.300 -0.011 0.000 0.970 244 D CA 1.214 55.240 54.000 0.043 0.000 0.851 244 D CB -0.180 40.678 40.800 0.095 0.000 0.943 244 D HN 0.444 nan 8.370 nan 0.000 0.488 245 L N 0.191 121.433 121.223 0.031 0.000 2.418 245 L HA 0.043 4.382 4.340 -0.002 0.000 0.218 245 L C 2.308 179.181 176.870 0.004 0.000 1.125 245 L CA -0.002 54.863 54.840 0.042 0.000 0.835 245 L CB -0.055 42.059 42.059 0.091 0.000 0.953 245 L HN -0.009 nan 8.230 nan 0.000 0.454 246 L N 0.291 121.499 121.223 -0.025 0.000 2.021 246 L HA -0.227 4.112 4.340 -0.002 0.000 0.215 246 L C -0.127 176.684 176.870 -0.098 0.000 1.074 246 L CA 1.840 56.639 54.840 -0.067 0.000 0.760 246 L CB -1.942 40.044 42.059 -0.121 0.000 0.889 246 L HN 0.249 nan 8.230 nan 0.000 0.433 247 P HA -0.206 nan 4.420 nan 0.000 0.214 247 P C 1.950 179.217 177.300 -0.056 0.000 1.163 247 P CA 1.399 64.460 63.100 -0.066 0.000 0.889 247 P CB -0.028 31.650 31.700 -0.035 0.000 0.790 248 V N -0.398 119.500 119.914 -0.027 0.000 2.427 248 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 248 V C 2.223 178.254 176.094 -0.104 0.000 1.051 248 V CA 1.681 63.975 62.300 -0.010 0.000 1.048 248 V CB -0.992 30.869 31.823 0.064 0.000 0.666 248 V HN -0.123 nan 8.190 nan 0.000 0.456 249 V N 0.042 119.895 119.914 -0.100 0.000 2.278 249 V HA -0.406 3.713 4.120 -0.002 0.000 0.251 249 V C 2.488 178.441 176.094 -0.236 0.000 1.062 249 V CA 2.793 65.002 62.300 -0.152 0.000 1.038 249 V CB -0.935 30.824 31.823 -0.107 0.000 0.646 249 V HN 0.619 nan 8.190 nan 0.000 0.447 250 Q N -0.772 118.893 119.800 -0.225 0.000 2.079 250 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 250 Q C 2.313 178.100 176.000 -0.355 0.000 0.974 250 Q CA 1.534 57.154 55.803 -0.304 0.000 0.840 250 Q CB -0.234 28.340 28.738 -0.273 0.000 0.898 250 Q HN 0.571 nan 8.270 nan 0.000 0.430 251 L N 0.054 121.114 121.223 -0.272 0.000 2.046 251 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 251 L C 2.466 179.002 176.870 -0.556 0.000 1.077 251 L CA 1.027 55.713 54.840 -0.256 0.000 0.747 251 L CB -0.632 41.399 42.059 -0.046 0.000 0.896 251 L HN 0.226 nan 8.230 nan 0.000 0.432 252 A N 0.468 122.784 122.820 -0.840 0.000 1.841 252 A HA -0.210 4.108 4.320 -0.002 0.000 0.216 252 A C 2.235 179.469 177.584 -0.582 0.000 1.199 252 A CA 1.753 53.123 52.037 -1.112 0.000 0.621 252 A CB -0.985 17.544 19.000 -0.784 0.000 0.835 252 A HN 0.329 nan 8.150 nan 0.000 0.445 253 L N -0.174 120.791 121.223 -0.430 0.000 2.051 253 L HA -0.264 4.074 4.340 -0.002 0.000 0.214 253 L C 2.083 178.740 176.870 -0.355 0.000 1.076 253 L CA 1.625 56.257 54.840 -0.346 0.000 0.758 253 L CB -0.661 41.195 42.059 -0.338 0.000 0.890 253 L HN 0.425 nan 8.230 nan 0.000 0.433 254 N N -0.532 117.906 118.700 -0.437 0.000 2.446 254 N HA -0.056 4.682 4.740 -0.002 0.000 0.179 254 N C 0.828 176.254 175.510 -0.139 0.000 1.054 254 N CA 0.630 53.421 53.050 -0.432 0.000 0.905 254 N CB -0.069 37.918 38.487 -0.833 0.000 0.973 254 N HN 0.420 nan 8.380 nan 0.000 0.448 255 N N 0.302 118.915 118.700 -0.146 0.000 2.273 255 N HA 0.057 4.796 4.740 -0.002 0.000 0.231 255 N C -0.491 175.028 175.510 0.014 0.000 1.134 255 N CA 0.140 53.182 53.050 -0.013 0.000 0.856 255 N CB 0.823 39.345 38.487 0.058 0.000 1.068 255 N HN -0.046 nan 8.380 nan 0.000 0.510 256 T N 1.200 115.726 114.554 -0.048 0.000 2.771 256 T HA 0.076 4.425 4.350 -0.002 0.000 0.291 256 T C -0.163 174.577 174.700 0.066 0.000 0.954 256 T CA -0.251 61.849 62.100 -0.001 0.000 1.045 256 T CB 0.657 69.476 68.868 -0.082 0.000 0.917 256 T HN 0.113 nan 8.240 nan 0.000 0.484 257 Y N 3.539 123.834 120.300 -0.008 0.000 2.511 257 Y HA 0.264 4.813 4.550 -0.002 0.000 0.332 257 Y C 0.664 176.552 175.900 -0.019 0.000 1.177 257 Y CA -0.400 57.699 58.100 -0.002 0.000 1.422 257 Y CB 0.496 38.955 38.460 -0.003 0.000 1.271 257 Y HN 0.541 nan 8.280 nan 0.000 0.550 258 S N 8.118 123.457 115.700 -0.601 0.000 2.430 258 S HA 0.325 4.794 4.470 -0.002 0.000 0.289 258 S C -1.764 172.311 174.600 -0.875 0.000 1.143 258 S CA -1.539 56.334 58.200 -0.545 0.000 1.067 258 S CB 0.868 63.902 63.200 -0.277 0.000 0.964 258 S HN 0.668 nan 8.310 nan 0.000 0.485 259 P HA -0.143 nan 4.420 nan 0.000 0.214 259 P C 1.566 178.699 177.300 -0.279 0.000 1.163 259 P CA 0.918 63.781 63.100 -0.395 0.000 0.889 259 P CB 0.010 31.598 31.700 -0.188 0.000 0.790 260 V N -1.422 118.365 119.914 -0.211 0.000 2.261 260 V HA -0.171 3.947 4.120 -0.002 0.000 0.246 260 V C 1.482 177.503 176.094 -0.121 0.000 1.047 260 V CA 1.527 63.748 62.300 -0.132 0.000 1.015 260 V CB -1.100 30.663 31.823 -0.099 0.000 0.642 260 V HN -0.019 nan 8.190 nan 0.000 0.446 261 L N -0.745 120.394 121.223 -0.139 0.000 2.416 261 L HA 0.508 4.847 4.340 -0.002 0.000 0.262 261 L C 1.347 178.101 176.870 -0.193 0.000 1.093 261 L CA 0.399 55.183 54.840 -0.093 0.000 0.801 261 L CB 0.394 42.463 42.059 0.017 0.000 1.191 261 L HN 0.054 nan 8.230 nan 0.000 0.459 262 K N 0.605 120.847 120.400 -0.263 0.000 2.505 262 K HA 0.135 4.454 4.320 -0.002 0.000 0.192 262 K C -0.388 176.028 176.600 -0.308 0.000 1.025 262 K CA 0.848 56.940 56.287 -0.325 0.000 1.086 262 K CB -0.872 31.295 32.500 -0.556 0.000 0.840 262 K HN 0.470 nan 8.250 nan 0.000 0.514 263 Y N -0.335 120.049 120.300 0.140 0.000 2.512 263 Y HA 0.374 4.923 4.550 -0.002 0.000 0.348 263 Y C 0.877 176.841 175.900 0.107 0.000 0.990 263 Y CA -1.600 56.596 58.100 0.159 0.000 1.033 263 Y CB 1.766 40.284 38.460 0.096 0.000 1.259 263 Y HN 0.086 nan 8.280 nan 0.000 0.461 264 T N -1.100 113.655 114.554 0.335 0.000 2.813 264 T HA 0.168 4.516 4.350 -0.002 0.000 0.297 264 T C -2.100 172.707 174.700 0.179 0.000 1.036 264 T CA -1.493 60.730 62.100 0.206 0.000 1.044 264 T CB 1.157 70.148 68.868 0.206 0.000 0.993 264 T HN 0.335 nan 8.240 nan 0.000 0.535 265 P HA -0.130 nan 4.420 nan 0.000 0.215 265 P C 1.366 178.817 177.300 0.253 0.000 1.153 265 P CA 1.485 64.665 63.100 0.134 0.000 0.853 265 P CB -0.215 31.512 31.700 0.044 0.000 0.788 266 H N 0.015 119.237 119.070 0.253 0.000 2.321 266 H HA -0.194 4.360 4.556 -0.002 0.000 0.295 266 H C 2.021 177.483 175.328 0.224 0.000 1.102 266 H CA 2.044 58.308 56.048 0.359 0.000 1.266 266 H CB -0.300 29.684 29.762 0.369 0.000 1.363 266 H HN 0.121 nan 8.280 nan 0.000 0.492 267 Q N -0.239 119.787 119.800 0.378 0.000 2.124 267 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 267 Q C 2.478 178.480 176.000 0.002 0.000 0.977 267 Q CA 1.449 57.389 55.803 0.229 0.000 0.850 267 Q CB 0.098 28.965 28.738 0.215 0.000 0.901 267 Q HN 0.533 nan 8.270 nan 0.000 0.429 268 L N -0.288 120.919 121.223 -0.027 0.000 2.240 268 L HA -0.108 4.231 4.340 -0.002 0.000 0.211 268 L C 2.079 178.815 176.870 -0.223 0.000 1.106 268 L CA 0.141 54.910 54.840 -0.119 0.000 0.793 268 L CB -0.089 41.940 42.059 -0.050 0.000 0.927 268 L HN 0.233 nan 8.230 nan 0.000 0.446 269 L N -0.962 120.044 121.223 -0.361 0.000 2.095 269 L HA -0.045 4.293 4.340 -0.002 0.000 0.204 269 L C 1.755 178.224 176.870 -0.669 0.000 1.080 269 L CA 1.945 56.366 54.840 -0.698 0.000 0.759 269 L CB -0.263 41.046 42.059 -1.251 0.000 0.914 269 L HN 0.073 nan 8.230 nan 0.000 0.439 270 F N -1.163 118.659 119.950 -0.213 0.000 2.720 270 F HA 0.379 4.905 4.527 -0.002 0.000 0.301 270 F C 1.709 177.449 175.800 -0.100 0.000 1.103 270 F CA 0.283 58.174 58.000 -0.182 0.000 1.291 270 F CB -0.002 38.815 39.000 -0.306 0.000 1.086 270 F HN 0.107 nan 8.300 nan 0.000 0.592 271 G N 2.380 111.206 108.800 0.042 0.000 2.176 271 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.252 271 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.252 271 G C 0.018 174.954 174.900 0.059 0.000 1.024 271 G CA 0.599 45.703 45.100 0.007 0.000 0.755 271 G HN 0.521 nan 8.290 nan 0.000 0.507 272 I N -4.676 115.982 120.570 0.147 0.000 3.191 272 I HA 0.712 4.881 4.170 -0.002 0.000 0.313 272 I C -0.819 175.457 176.117 0.265 0.000 1.193 272 I CA -1.636 59.768 61.300 0.173 0.000 0.968 272 I CB 1.523 39.624 38.000 0.169 0.000 1.262 272 I HN -0.179 nan 8.210 nan 0.000 0.456 273 D N 2.277 122.784 120.400 0.178 0.000 2.362 273 D HA 0.260 4.899 4.640 -0.002 0.000 0.242 273 D C -0.077 176.264 176.300 0.069 0.000 1.132 273 D CA 0.213 54.288 54.000 0.127 0.000 0.907 273 D CB 1.417 42.258 40.800 0.068 0.000 1.195 273 D HN 0.613 nan 8.370 nan 0.000 0.429 274 S N 0.689 116.273 115.700 -0.192 0.000 2.632 274 S HA 0.150 4.619 4.470 -0.002 0.000 0.271 274 S C 0.825 175.336 174.600 -0.149 0.000 1.260 274 S CA -0.667 57.253 58.200 -0.467 0.000 1.010 274 S CB 0.565 63.289 63.200 -0.792 0.000 0.965 274 S HN 0.275 nan 8.310 nan 0.000 0.534 275 N N 1.301 119.947 118.700 -0.089 0.000 2.398 275 N HA 0.050 4.789 4.740 -0.002 0.000 0.188 275 N C -0.078 175.409 175.510 -0.038 0.000 1.122 275 N CA 0.455 53.482 53.050 -0.038 0.000 0.866 275 N CB 0.280 38.760 38.487 -0.011 0.000 0.970 275 N HN 0.759 nan 8.380 nan 0.000 0.462 276 T N -0.753 113.781 114.554 -0.034 0.000 3.241 276 T HA 0.372 4.720 4.350 -0.002 0.000 0.387 276 T C -3.099 171.627 174.700 0.042 0.000 1.451 276 T CA -2.016 60.082 62.100 -0.003 0.000 1.363 276 T CB 1.769 70.703 68.868 0.110 0.000 1.074 276 T HN -0.166 nan 8.240 nan 0.000 0.598 277 P HA 0.340 nan 4.420 nan 0.000 0.282 277 P C -0.838 176.468 177.300 0.009 0.000 1.262 277 P CA -0.589 62.526 63.100 0.025 0.000 0.773 277 P CB 0.255 31.943 31.700 -0.020 0.000 0.879 278 F N 1.951 121.880 119.950 -0.036 0.000 2.467 278 F HA 0.315 4.841 4.527 -0.002 0.000 0.349 278 F C 1.598 177.385 175.800 -0.021 0.000 1.182 278 F CA -0.339 57.644 58.000 -0.028 0.000 1.279 278 F CB 0.122 39.105 39.000 -0.028 0.000 1.626 278 F HN 0.366 nan 8.300 nan 0.000 0.596 279 A N 1.030 123.867 122.820 0.028 0.000 2.119 279 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 279 A C 1.110 178.700 177.584 0.011 0.000 1.153 279 A CA 0.577 52.618 52.037 0.005 0.000 0.692 279 A CB -0.285 18.693 19.000 -0.036 0.000 0.799 279 A HN 0.419 nan 8.150 nan 0.000 0.458 280 N N 1.816 120.526 118.700 0.018 0.000 3.034 280 N HA 0.313 5.052 4.740 -0.002 0.000 0.265 280 N C 0.175 175.732 175.510 0.079 0.000 1.166 280 N CA 0.485 53.553 53.050 0.030 0.000 1.081 280 N CB 0.121 38.612 38.487 0.005 0.000 1.378 280 N HN 0.583 nan 8.380 nan 0.000 0.520 281 Q N 0.729 120.570 119.800 0.070 0.000 2.264 281 Q HA -0.027 4.312 4.340 -0.002 0.000 0.296 281 Q C 0.105 176.135 176.000 0.050 0.000 1.103 281 Q CA 0.262 56.106 55.803 0.069 0.000 0.967 281 Q CB 0.052 28.826 28.738 0.060 0.000 1.090 281 Q HN 0.450 nan 8.270 nan 0.000 0.379 282 D N 1.058 121.488 120.400 0.050 0.000 2.377 282 D HA 0.210 4.849 4.640 -0.002 0.000 0.245 282 D C 1.754 178.064 176.300 0.018 0.000 1.196 282 D CA 0.618 54.639 54.000 0.035 0.000 0.962 282 D CB 1.195 42.018 40.800 0.038 0.000 1.127 282 D HN 0.590 nan 8.370 nan 0.000 0.471 283 T N -0.357 114.205 114.554 0.012 0.000 2.737 283 T HA -0.141 4.208 4.350 -0.002 0.000 0.265 283 T C 1.701 176.400 174.700 -0.002 0.000 1.038 283 T CA 1.128 63.231 62.100 0.005 0.000 1.144 283 T CB -0.206 68.665 68.868 0.004 0.000 0.866 283 T HN 0.390 nan 8.240 nan 0.000 0.434 284 L N 0.256 121.477 121.223 -0.003 0.000 5.174 284 L HA -0.157 4.181 4.340 -0.002 0.000 0.420 284 L C -0.318 176.544 176.870 -0.013 0.000 0.973 284 L CA 1.469 56.302 54.840 -0.013 0.000 1.381 284 L CB -1.519 40.527 42.059 -0.021 0.000 1.819 284 L HN 0.470 nan 8.230 nan 0.000 0.645 285 D N -0.293 120.102 120.400 -0.009 0.000 2.388 285 D HA 0.595 5.234 4.640 -0.002 0.000 0.254 285 D C 0.133 176.430 176.300 -0.006 0.000 1.111 285 D CA -0.426 53.569 54.000 -0.008 0.000 0.993 285 D CB 0.894 41.690 40.800 -0.007 0.000 1.118 285 D HN 0.103 nan 8.370 nan 0.000 0.502 286 L N 0.856 122.076 121.223 -0.006 0.000 2.292 286 L HA 0.246 4.584 4.340 -0.002 0.000 0.284 286 L C 1.127 177.996 176.870 -0.001 0.000 1.065 286 L CA -0.686 54.152 54.840 -0.003 0.000 0.806 286 L CB 1.081 43.138 42.059 -0.005 0.000 1.175 286 L HN 0.351 nan 8.230 nan 0.000 0.431 287 T N -1.246 113.308 114.554 0.001 0.000 2.813 287 T HA 0.149 4.498 4.350 -0.002 0.000 0.297 287 T C 1.097 175.797 174.700 0.001 0.000 1.036 287 T CA -0.530 61.571 62.100 0.002 0.000 1.044 287 T CB 1.079 69.949 68.868 0.003 0.000 0.993 287 T HN 0.635 nan 8.240 nan 0.000 0.535 288 R N 0.282 120.783 120.500 0.001 0.000 2.159 288 R HA -0.114 4.224 4.340 -0.002 0.000 0.237 288 R C 2.313 178.615 176.300 0.002 0.000 1.131 288 R CA 1.468 57.569 56.100 0.001 0.000 0.982 288 R CB -0.160 30.140 30.300 0.001 0.000 0.868 288 R HN 0.809 nan 8.270 nan 0.000 0.453 289 E N 0.231 120.433 120.200 0.003 0.000 2.017 289 E HA -0.223 4.125 4.350 -0.002 0.000 0.193 289 E C 1.773 178.376 176.600 0.005 0.000 0.997 289 E CA 1.592 57.995 56.400 0.005 0.000 0.804 289 E CB -0.032 29.671 29.700 0.006 0.000 0.757 289 E HN 0.465 nan 8.360 nan 0.000 0.448 290 E N 0.513 120.716 120.200 0.005 0.000 2.204 290 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 290 E C 1.961 178.563 176.600 0.003 0.000 0.990 290 E CA 0.714 57.117 56.400 0.005 0.000 0.821 290 E CB 0.045 29.747 29.700 0.004 0.000 0.750 290 E HN 0.286 nan 8.360 nan 0.000 0.477 291 E N 0.136 120.337 120.200 0.001 0.000 2.028 291 E HA -0.139 4.209 4.350 -0.002 0.000 0.190 291 E C 2.424 179.024 176.600 0.001 0.000 0.984 291 E CA 1.240 57.640 56.400 -0.000 0.000 0.800 291 E CB -0.123 29.577 29.700 -0.001 0.000 0.758 291 E HN 0.299 nan 8.360 nan 0.000 0.448 292 L N 0.868 122.092 121.223 0.002 0.000 2.313 292 L HA 0.035 4.373 4.340 -0.002 0.000 0.214 292 L C 2.297 179.169 176.870 0.004 0.000 1.119 292 L CA 1.980 56.822 54.840 0.002 0.000 0.809 292 L CB -1.150 40.910 42.059 0.002 0.000 0.933 292 L HN 0.226 nan 8.230 nan 0.000 0.449 293 S N -2.205 113.498 115.700 0.005 0.000 2.556 293 S HA 0.352 4.821 4.470 -0.002 0.000 0.216 293 S C 1.826 176.431 174.600 0.008 0.000 0.970 293 S CA 1.047 59.251 58.200 0.007 0.000 0.912 293 S CB -0.285 62.920 63.200 0.009 0.000 0.790 293 S HN 1.151 nan 8.310 nan 0.000 0.504 294 L N 0.491 121.717 121.223 0.005 0.000 2.354 294 L HA 0.695 5.034 4.340 -0.002 0.000 0.212 294 L C 3.052 179.923 176.870 0.002 0.000 1.091 294 L CA 1.219 56.062 54.840 0.004 0.000 0.828 294 L CB -1.849 40.210 42.059 0.000 0.000 0.973 294 L HN 0.621 nan 8.230 nan 0.000 0.461 295 L N -1.342 119.882 121.223 0.002 0.000 2.395 295 L HA 0.355 4.694 4.340 -0.002 0.000 0.218 295 L C 2.347 179.219 176.870 0.003 0.000 1.130 295 L CA 2.133 56.974 54.840 0.001 0.000 0.826 295 L CB -1.827 40.233 42.059 0.001 0.000 0.941 295 L HN 0.863 nan 8.230 nan 0.000 0.451 296 Q N -0.775 119.028 119.800 0.004 0.000 2.198 296 Q HA 0.451 4.790 4.340 -0.002 0.000 0.209 296 Q C 1.694 177.698 176.000 0.008 0.000 0.848 296 Q CA 1.415 57.221 55.803 0.006 0.000 0.974 296 Q CB -0.682 28.059 28.738 0.006 0.000 1.115 296 Q HN 0.940 nan 8.270 nan 0.000 0.494 297 E N -0.349 119.856 120.200 0.008 0.000 2.057 297 E HA 0.432 4.781 4.350 -0.002 0.000 0.190 297 E C 1.442 178.048 176.600 0.010 0.000 0.969 297 E CA 1.081 57.488 56.400 0.011 0.000 0.812 297 E CB -0.368 29.340 29.700 0.014 0.000 0.777 297 E HN 1.275 nan 8.360 nan 0.000 0.455 298 I N 1.142 121.716 120.570 0.007 0.000 2.191 298 I HA 0.787 4.955 4.170 -0.002 0.000 0.289 298 I C 0.663 176.782 176.117 0.004 0.000 1.141 298 I CA 0.466 61.770 61.300 0.005 0.000 1.430 298 I CB -1.105 36.896 38.000 0.001 0.000 1.497 298 I HN 0.770 nan 8.210 nan 0.000 0.636 299 R N 0.000 120.503 120.500 0.005 0.000 2.786 299 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 299 R CA 0.000 56.103 56.100 0.004 0.000 0.921 299 R CB 0.000 30.302 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535