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 3os0_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 0.000 176.303 176.300 0.005 0.000 2.045 116 D CA 0.000 54.003 54.000 0.006 0.000 0.868 116 D CB 0.000 40.802 40.800 0.004 0.000 0.688 117 R N 1.981 122.484 120.500 0.004 0.000 2.441 117 R HA 0.623 4.962 4.340 -0.002 0.000 0.284 117 R C -2.454 173.850 176.300 0.007 0.000 1.070 117 R CA -0.813 55.289 56.100 0.004 0.000 1.047 117 R CB -1.137 29.163 30.300 0.001 0.000 1.016 117 R HN 0.077 nan 8.270 nan 0.000 0.477 118 P HA 0.122 nan 4.420 nan 0.000 0.271 118 P C -0.682 176.623 177.300 0.008 0.000 1.216 118 P CA -0.545 62.560 63.100 0.010 0.000 0.776 118 P CB 0.696 32.402 31.700 0.009 0.000 0.881 119 Q N 2.279 122.087 119.800 0.013 0.000 2.349 119 Q HA 0.122 4.461 4.340 -0.002 0.000 0.287 119 Q C 0.065 176.064 176.000 -0.001 0.000 1.044 119 Q CA 0.757 56.568 55.803 0.013 0.000 0.918 119 Q CB 0.439 29.192 28.738 0.026 0.000 1.242 119 Q HN 0.336 nan 8.270 nan 0.000 0.405 120 K N 1.954 122.348 120.400 -0.010 0.000 2.443 120 K HA 0.548 4.867 4.320 -0.002 0.000 0.251 120 K C -2.531 174.016 176.600 -0.087 0.000 0.972 120 K CA -2.145 54.117 56.287 -0.043 0.000 0.833 120 K CB 1.355 33.842 32.500 -0.023 0.000 1.317 120 K HN 0.244 nan 8.250 nan 0.000 0.441 121 P HA 0.134 nan 4.420 nan 0.000 0.269 121 P C -0.364 176.652 177.300 -0.474 0.000 1.215 121 P CA 0.179 63.009 63.100 -0.451 0.000 0.780 121 P CB 0.039 31.243 31.700 -0.826 0.000 0.898 122 F N -1.553 118.457 119.950 0.100 0.000 2.748 122 F HA -0.281 4.244 4.527 -0.002 0.000 0.370 122 F C 1.226 176.903 175.800 -0.205 0.000 0.620 122 F CA 0.481 58.404 58.000 -0.128 0.000 1.233 122 F CB -1.983 36.947 39.000 -0.118 0.000 1.708 122 F HN 0.263 nan 8.300 nan 0.000 0.298 123 D N 0.648 121.053 120.400 0.009 0.000 2.117 123 D HA 0.003 4.641 4.640 -0.002 0.000 0.198 123 D C 0.914 177.168 176.300 -0.077 0.000 0.982 123 D CA 1.653 55.639 54.000 -0.023 0.000 0.828 123 D CB 0.120 40.922 40.800 0.003 0.000 0.967 123 D HN 0.385 nan 8.370 nan 0.000 0.464 124 K N -0.478 119.893 120.400 -0.049 0.000 2.565 124 K HA 0.214 4.533 4.320 -0.002 0.000 0.251 124 K C -1.695 174.961 176.600 0.092 0.000 0.956 124 K CA -0.545 55.670 56.287 -0.119 0.000 0.809 124 K CB 1.233 33.622 32.500 -0.184 0.000 1.267 124 K HN -0.298 nan 8.250 nan 0.000 0.438 125 F N 3.658 123.526 119.950 -0.137 0.000 2.427 125 F HA 0.458 4.983 4.527 -0.002 0.000 0.346 125 F C -0.309 175.387 175.800 -0.172 0.000 1.120 125 F CA -1.104 56.884 58.000 -0.020 0.000 1.033 125 F CB 0.748 39.780 39.000 0.054 0.000 1.126 125 F HN 0.326 nan 8.300 nan 0.000 0.462 126 F N 4.809 124.903 119.950 0.241 0.000 2.385 126 F HA 0.492 5.018 4.527 -0.002 0.000 0.360 126 F C 0.474 176.309 175.800 0.058 0.000 1.122 126 F CA -0.778 57.299 58.000 0.129 0.000 1.090 126 F CB 0.881 39.917 39.000 0.060 0.000 1.150 126 F HN 0.282 nan 8.300 nan 0.000 0.472 127 I N -0.218 120.406 120.570 0.090 0.000 2.648 127 I HA 0.877 5.045 4.170 -0.002 0.000 0.304 127 I C -1.294 174.728 176.117 -0.159 0.000 1.009 127 I CA -0.576 60.667 61.300 -0.094 0.000 1.114 127 I CB 2.274 40.114 38.000 -0.267 0.000 1.293 127 I HN 0.412 nan 8.210 nan 0.000 0.449 128 D N 1.909 122.253 120.400 -0.094 0.000 2.694 128 D HA 0.419 5.058 4.640 -0.002 0.000 0.260 128 D C -1.947 174.405 176.300 0.086 0.000 1.250 128 D CA -0.305 53.759 54.000 0.107 0.000 0.763 128 D CB 1.591 42.477 40.800 0.143 0.000 1.311 128 D HN 0.535 nan 8.370 nan 0.000 0.420 129 Y N 0.557 121.033 120.300 0.294 0.000 2.387 129 Y HA 0.661 5.210 4.550 -0.002 0.000 0.330 129 Y C -0.015 175.990 175.900 0.174 0.000 1.133 129 Y CA -0.526 57.705 58.100 0.218 0.000 1.152 129 Y CB 1.476 40.024 38.460 0.147 0.000 1.215 129 Y HN 0.210 nan 8.280 nan 0.000 0.466 130 I N 2.593 123.368 120.570 0.342 0.000 2.418 130 I HA 0.697 4.865 4.170 -0.002 0.000 0.287 130 I C 0.111 176.339 176.117 0.185 0.000 1.008 130 I CA -0.147 61.263 61.300 0.184 0.000 1.104 130 I CB 1.466 39.485 38.000 0.033 0.000 1.264 130 I HN 0.792 nan 8.210 nan 0.000 0.438 131 G N 6.897 115.759 108.800 0.102 0.000 2.362 131 G HA2 0.129 4.088 3.960 -0.002 0.000 0.288 131 G HA3 0.129 4.088 3.960 -0.002 0.000 0.288 131 G C -3.241 171.601 174.900 -0.097 0.000 1.305 131 G CA -0.850 44.146 45.100 -0.174 0.000 0.910 131 G HN 0.363 nan 8.290 nan 0.000 0.518 132 P HA 0.544 nan 4.420 nan 0.000 0.275 132 P C -0.111 176.952 177.300 -0.395 0.000 1.227 132 P CA -0.228 62.391 63.100 -0.801 0.000 0.781 132 P CB 1.028 32.443 31.700 -0.475 0.000 0.906 133 L N 3.279 124.287 121.223 -0.360 0.000 2.400 133 L HA 0.479 4.818 4.340 -0.002 0.000 0.264 133 L C -1.958 174.926 176.870 0.023 0.000 1.061 133 L CA -2.531 52.192 54.840 -0.195 0.000 0.799 133 L CB 0.837 42.641 42.059 -0.426 0.000 1.240 133 L HN 0.241 nan 8.230 nan 0.000 0.461 134 P HA 0.127 nan 4.420 nan 0.000 0.268 134 P C -2.580 174.938 177.300 0.363 0.000 1.205 134 P CA -1.223 61.995 63.100 0.197 0.000 0.771 134 P CB -0.400 31.410 31.700 0.182 0.000 0.858 135 P HA 0.040 nan 4.420 nan 0.000 0.263 135 P C -0.136 177.201 177.300 0.063 0.000 1.195 135 P CA 0.698 63.890 63.100 0.153 0.000 0.762 135 P CB 0.286 32.025 31.700 0.065 0.000 0.799 136 S N 3.122 118.765 115.700 -0.095 0.000 2.707 136 S HA 0.168 4.637 4.470 -0.002 0.000 0.303 136 S C -0.242 174.206 174.600 -0.253 0.000 1.132 136 S CA -0.407 57.564 58.200 -0.383 0.000 1.046 136 S CB 0.037 62.505 63.200 -1.220 0.000 1.004 136 S HN 0.445 nan 8.310 nan 0.000 0.483 137 Q N 2.874 122.557 119.800 -0.196 0.000 2.395 137 Q HA -0.240 4.099 4.340 -0.002 0.000 0.326 137 Q C 0.982 176.915 176.000 -0.111 0.000 1.302 137 Q CA 0.917 56.611 55.803 -0.182 0.000 0.949 137 Q CB -1.822 26.696 28.738 -0.368 0.000 1.204 137 Q HN 1.500 nan 8.270 nan 0.000 0.444 138 G N -1.835 106.898 108.800 -0.112 0.000 2.155 138 G HA2 -0.346 3.612 3.960 -0.002 0.000 0.257 138 G HA3 -0.346 3.612 3.960 -0.002 0.000 0.257 138 G C -0.356 174.398 174.900 -0.244 0.000 0.983 138 G CA 0.519 45.517 45.100 -0.170 0.000 0.676 138 G HN 0.460 nan 8.290 nan 0.000 0.528 139 Y N -1.505 118.791 120.300 -0.006 0.000 2.457 139 Y HA 0.698 5.247 4.550 -0.001 0.000 0.333 139 Y C 1.326 177.419 175.900 0.320 0.000 1.119 139 Y CA -0.755 57.438 58.100 0.155 0.000 1.143 139 Y CB 1.632 40.191 38.460 0.164 0.000 1.230 139 Y HN -0.057 nan 8.280 nan 0.000 0.469 140 L N 0.627 122.205 121.223 0.592 0.000 3.017 140 L HA 0.293 4.632 4.340 -0.002 0.000 0.265 140 L C -1.103 175.827 176.870 0.101 0.000 1.128 140 L CA -0.020 55.031 54.840 0.352 0.000 0.984 140 L CB 0.648 42.799 42.059 0.153 0.000 1.464 140 L HN 0.536 nan 8.230 nan 0.000 0.556 141 Y N -0.997 119.562 120.300 0.431 0.000 2.605 141 Y HA 0.611 5.159 4.550 -0.003 0.000 0.343 141 Y C -0.403 175.704 175.900 0.345 0.000 1.036 141 Y CA -1.054 57.229 58.100 0.304 0.000 1.065 141 Y CB 2.232 40.873 38.460 0.303 0.000 1.288 141 Y HN -0.475 nan 8.280 nan 0.000 0.481 142 V N 3.113 123.250 119.914 0.371 0.000 2.487 142 V HA 0.326 4.444 4.120 -0.002 0.000 0.298 142 V C -1.001 175.196 176.094 0.171 0.000 1.028 142 V CA -0.769 61.669 62.300 0.230 0.000 0.860 142 V CB 1.705 33.535 31.823 0.012 0.000 0.991 142 V HN 0.501 nan 8.190 nan 0.000 0.427 143 L N 6.915 128.176 121.223 0.064 0.000 2.290 143 L HA 0.566 4.905 4.340 -0.002 0.000 0.284 143 L C -0.301 176.526 176.870 -0.070 0.000 1.078 143 L CA 0.350 55.047 54.840 -0.238 0.000 0.815 143 L CB 1.411 43.321 42.059 -0.248 0.000 1.162 143 L HN 0.446 nan 8.230 nan 0.000 0.435 144 V N 6.293 126.152 119.914 -0.091 0.000 2.370 144 V HA 0.467 4.586 4.120 -0.002 0.000 0.279 144 V C -0.309 175.787 176.094 0.004 0.000 1.029 144 V CA -0.608 61.672 62.300 -0.034 0.000 0.870 144 V CB 1.528 33.337 31.823 -0.023 0.000 0.984 144 V HN 0.534 nan 8.190 nan 0.000 0.451 145 V N 5.883 125.830 119.914 0.054 0.000 2.444 145 V HA 0.513 4.631 4.120 -0.002 0.000 0.294 145 V C -0.303 175.879 176.094 0.146 0.000 1.022 145 V CA -0.558 61.802 62.300 0.099 0.000 0.850 145 V CB 1.919 33.795 31.823 0.089 0.000 0.992 145 V HN 0.583 nan 8.190 nan 0.000 0.426 146 V N 3.500 123.506 119.914 0.153 0.000 2.487 146 V HA 0.369 4.487 4.120 -0.002 0.000 0.298 146 V C -0.420 175.844 176.094 0.283 0.000 1.028 146 V CA -0.624 61.770 62.300 0.155 0.000 0.860 146 V CB 2.095 33.978 31.823 0.100 0.000 0.991 146 V HN 0.979 nan 8.190 nan 0.000 0.427 147 D N 3.621 124.185 120.400 0.272 0.000 2.348 147 D HA 0.367 5.006 4.640 -0.002 0.000 0.253 147 D C 1.301 177.795 176.300 0.323 0.000 1.161 147 D CA 0.662 54.914 54.000 0.421 0.000 0.876 147 D CB 1.905 42.957 40.800 0.419 0.000 1.160 147 D HN 0.551 nan 8.370 nan 0.000 0.459 148 G N 3.673 112.719 108.800 0.410 0.000 2.421 148 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 148 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 148 G C 1.298 176.301 174.900 0.171 0.000 1.171 148 G CA 0.454 45.775 45.100 0.369 0.000 0.775 148 G HN 0.538 nan 8.290 nan 0.000 0.543 149 M N 1.639 121.313 119.600 0.123 0.000 2.132 149 M HA -0.055 4.424 4.480 -0.002 0.000 0.263 149 M C 2.570 178.883 176.300 0.022 0.000 1.065 149 M CA 2.324 57.653 55.300 0.048 0.000 1.122 149 M CB -0.810 31.791 32.600 0.003 0.000 1.365 149 M HN 0.393 nan 8.290 nan 0.000 0.411 150 T N -3.891 110.670 114.554 0.011 0.000 3.037 150 T HA 0.316 4.665 4.350 -0.002 0.000 0.251 150 T C 1.447 176.148 174.700 0.001 0.000 1.079 150 T CA 0.943 63.033 62.100 -0.015 0.000 1.067 150 T CB 0.035 68.856 68.868 -0.079 0.000 0.948 150 T HN 0.592 nan 8.240 nan 0.000 0.496 151 G N 1.020 109.829 108.800 0.015 0.000 2.184 151 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.264 151 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.264 151 G C -0.062 174.781 174.900 -0.095 0.000 0.975 151 G CA 0.023 45.103 45.100 -0.033 0.000 0.642 151 G HN 0.639 nan 8.290 nan 0.000 0.536 152 F N 2.596 122.394 119.950 -0.253 0.000 2.572 152 F HA 0.454 4.980 4.527 -0.002 0.000 0.370 152 F C 0.853 176.320 175.800 -0.555 0.000 1.103 152 F CA 1.312 59.027 58.000 -0.475 0.000 1.286 152 F CB 0.793 39.388 39.000 -0.676 0.000 1.105 152 F HN 0.032 nan 8.300 nan 0.000 0.583 153 T N 6.048 120.070 114.554 -0.887 0.000 2.792 153 T HA 0.262 4.611 4.350 -0.002 0.000 0.280 153 T C -0.916 173.401 174.700 -0.639 0.000 0.990 153 T CA -0.476 61.300 62.100 -0.539 0.000 0.960 153 T CB 0.714 69.325 68.868 -0.428 0.000 0.939 153 T HN 0.434 nan 8.240 nan 0.000 0.439 154 W N 3.375 124.560 121.300 -0.191 0.000 2.520 154 W HA 0.596 5.255 4.660 -0.002 0.000 0.323 154 W C -0.925 175.343 176.519 -0.419 0.000 1.062 154 W CA -1.002 56.163 57.345 -0.301 0.000 1.215 154 W CB 1.284 30.581 29.460 -0.272 0.000 1.340 154 W HN 0.341 nan 8.180 nan 0.000 0.516 155 L N 3.889 124.918 121.223 -0.324 0.000 2.343 155 L HA 0.371 4.710 4.340 -0.002 0.000 0.278 155 L C -1.229 175.400 176.870 -0.402 0.000 0.996 155 L CA -0.957 53.712 54.840 -0.285 0.000 0.831 155 L CB 0.845 42.801 42.059 -0.171 0.000 1.232 155 L HN 0.251 nan 8.230 nan 0.000 0.413 156 Y N 3.650 123.986 120.300 0.060 0.000 2.341 156 Y HA 0.464 5.012 4.550 -0.002 0.000 0.337 156 Y C -2.137 173.827 175.900 0.107 0.000 1.014 156 Y CA -2.889 55.247 58.100 0.061 0.000 1.111 156 Y CB 1.287 39.788 38.460 0.070 0.000 1.194 156 Y HN 0.352 nan 8.280 nan 0.000 0.462 157 P HA 0.194 nan 4.420 nan 0.000 0.279 157 P C -0.391 177.179 177.300 0.450 0.000 1.239 157 P CA -0.193 63.082 63.100 0.292 0.000 0.789 157 P CB 1.675 33.320 31.700 -0.092 0.000 0.933 158 T N -1.101 113.863 114.554 0.684 0.000 2.865 158 T HA 0.407 4.755 4.350 -0.002 0.000 0.294 158 T C 0.671 175.749 174.700 0.630 0.000 1.119 158 T CA -0.787 61.712 62.100 0.665 0.000 1.007 158 T CB 1.781 70.948 68.868 0.499 0.000 1.225 158 T HN 0.206 nan 8.240 nan 0.000 0.515 159 K N -0.026 120.572 120.400 0.329 0.000 2.379 159 K HA 0.570 4.888 4.320 -0.002 0.000 0.194 159 K C 0.499 177.217 176.600 0.197 0.000 1.031 159 K CA 0.202 56.598 56.287 0.183 0.000 1.037 159 K CB 0.597 33.084 32.500 -0.023 0.000 0.824 159 K HN 0.778 nan 8.250 nan 0.000 0.516 160 A N 1.485 124.331 122.820 0.044 0.000 2.605 160 A HA 0.346 4.665 4.320 -0.002 0.000 0.294 160 A C -2.843 174.283 177.584 -0.763 0.000 1.062 160 A CA -1.141 50.699 52.037 -0.329 0.000 0.682 160 A CB 1.144 20.021 19.000 -0.205 0.000 1.278 160 A HN -0.168 nan 8.150 nan 0.000 0.410 161 P HA 0.202 nan 4.420 nan 0.000 0.220 161 P C -0.173 176.555 177.300 -0.953 0.000 1.806 161 P CA 0.255 62.352 63.100 -1.672 0.000 0.976 161 P CB -0.319 30.482 31.700 -1.497 0.000 1.952 162 S N -1.174 114.168 115.700 -0.596 0.000 2.621 162 S HA 0.382 4.851 4.470 -0.002 0.000 0.302 162 S C 1.299 175.761 174.600 -0.229 0.000 1.093 162 S CA -0.406 57.586 58.200 -0.346 0.000 1.017 162 S CB 0.719 63.784 63.200 -0.225 0.000 1.077 162 S HN 0.022 nan 8.310 nan 0.000 0.517 163 T N 2.212 116.658 114.554 -0.180 0.000 2.699 163 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 163 T C 1.958 176.633 174.700 -0.042 0.000 1.036 163 T CA 2.184 64.228 62.100 -0.092 0.000 1.147 163 T CB -0.727 68.132 68.868 -0.015 0.000 0.862 163 T HN 0.681 nan 8.240 nan 0.000 0.446 164 S N 1.738 117.411 115.700 -0.044 0.000 2.353 164 S HA -0.094 4.374 4.470 -0.002 0.000 0.222 164 S C 2.624 177.217 174.600 -0.012 0.000 1.035 164 S CA 1.100 59.286 58.200 -0.023 0.000 1.025 164 S CB -0.735 62.453 63.200 -0.019 0.000 0.902 164 S HN 0.631 nan 8.310 nan 0.000 0.440 165 A N 1.470 124.293 122.820 0.004 0.000 1.933 165 A HA -0.099 4.220 4.320 -0.002 0.000 0.218 165 A C 2.347 179.990 177.584 0.098 0.000 1.175 165 A CA 1.992 54.073 52.037 0.074 0.000 0.628 165 A CB -1.371 17.690 19.000 0.102 0.000 0.814 165 A HN 0.496 nan 8.150 nan 0.000 0.444 166 T N -0.366 114.248 114.554 0.101 0.000 2.708 166 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 166 T C 1.870 176.509 174.700 -0.101 0.000 1.037 166 T CA 1.612 63.754 62.100 0.071 0.000 1.146 166 T CB -0.478 68.415 68.868 0.042 0.000 0.865 166 T HN 0.141 nan 8.240 nan 0.000 0.435 167 V N 1.734 121.545 119.914 -0.172 0.000 2.343 167 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 167 V C 3.047 179.032 176.094 -0.182 0.000 1.051 167 V CA 2.280 64.354 62.300 -0.377 0.000 1.036 167 V CB -1.136 30.491 31.823 -0.326 0.000 0.654 167 V HN 0.650 nan 8.190 nan 0.000 0.451 168 K N -0.095 120.259 120.400 -0.076 0.000 2.009 168 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 168 K C 2.279 178.823 176.600 -0.092 0.000 1.049 168 K CA 2.348 58.615 56.287 -0.033 0.000 0.929 168 K CB -1.401 31.110 32.500 0.018 0.000 0.714 168 K HN 0.555 nan 8.250 nan 0.000 0.440 169 S N 0.887 116.507 115.700 -0.134 0.000 2.356 169 S HA -0.023 4.446 4.470 -0.002 0.000 0.223 169 S C 2.115 176.436 174.600 -0.465 0.000 1.032 169 S CA 1.403 59.385 58.200 -0.363 0.000 1.005 169 S CB -0.275 62.780 63.200 -0.241 0.000 0.867 169 S HN 0.421 nan 8.310 nan 0.000 0.449 170 L N 1.669 122.751 121.223 -0.235 0.000 2.201 170 L HA -0.058 4.280 4.340 -0.002 0.000 0.212 170 L C 2.025 178.945 176.870 0.084 0.000 1.105 170 L CA 0.618 55.407 54.840 -0.085 0.000 0.775 170 L CB -0.623 41.397 42.059 -0.066 0.000 0.913 170 L HN 0.254 nan 8.230 nan 0.000 0.440 171 N N -0.272 118.475 118.700 0.078 0.000 2.289 171 N HA -0.130 4.608 4.740 -0.002 0.000 0.184 171 N C 1.821 177.353 175.510 0.037 0.000 1.016 171 N CA 0.972 54.118 53.050 0.159 0.000 0.872 171 N CB -0.146 38.431 38.487 0.149 0.000 0.973 171 N HN 0.113 nan 8.380 nan 0.000 0.433 172 V N 0.882 120.749 119.914 -0.079 0.000 2.255 172 V HA -0.143 3.976 4.120 -0.002 0.000 0.243 172 V C 2.308 178.361 176.094 -0.068 0.000 1.038 172 V CA 0.935 63.180 62.300 -0.091 0.000 1.008 172 V CB -0.570 31.142 31.823 -0.183 0.000 0.645 172 V HN 0.191 nan 8.190 nan 0.000 0.449 173 L N 1.188 122.326 121.223 -0.141 0.000 2.079 173 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 173 L C 2.426 179.263 176.870 -0.056 0.000 1.081 173 L CA 2.768 57.549 54.840 -0.099 0.000 0.752 173 L CB -1.028 40.954 42.059 -0.130 0.000 0.896 173 L HN 0.607 nan 8.230 nan 0.000 0.433 174 T N -4.445 110.120 114.554 0.019 0.000 3.148 174 T HA 0.042 4.390 4.350 -0.002 0.000 0.253 174 T C 1.608 176.291 174.700 -0.028 0.000 1.134 174 T CA 0.726 62.834 62.100 0.014 0.000 1.051 174 T CB -0.473 68.435 68.868 0.068 0.000 0.959 174 T HN 0.361 nan 8.240 nan 0.000 0.525 175 S N 1.304 116.996 115.700 -0.013 0.000 2.489 175 S HA 0.137 4.606 4.470 -0.002 0.000 0.228 175 S C 1.663 176.250 174.600 -0.021 0.000 0.995 175 S CA 0.154 58.344 58.200 -0.016 0.000 0.934 175 S CB -0.187 63.017 63.200 0.007 0.000 0.771 175 S HN 0.400 nan 8.310 nan 0.000 0.522 176 I N 1.179 121.736 120.570 -0.022 0.000 2.499 176 I HA 0.329 4.497 4.170 -0.002 0.000 0.243 176 I C 1.034 177.100 176.117 -0.084 0.000 1.085 176 I CA 0.544 61.839 61.300 -0.008 0.000 1.422 176 I CB -1.302 36.728 38.000 0.049 0.000 1.165 176 I HN 0.241 nan 8.210 nan 0.000 0.440 177 A N 0.859 123.602 122.820 -0.129 0.000 2.547 177 A HA 0.713 5.031 4.320 -0.002 0.000 0.297 177 A C -1.015 176.435 177.584 -0.224 0.000 1.056 177 A CA -0.390 51.462 52.037 -0.309 0.000 0.688 177 A CB 1.489 20.207 19.000 -0.470 0.000 1.282 177 A HN 0.115 nan 8.150 nan 0.000 0.400 178 I N 3.524 123.895 120.570 -0.333 0.000 2.354 178 I HA 0.393 4.561 4.170 -0.002 0.000 0.292 178 I C -1.981 173.905 176.117 -0.386 0.000 0.989 178 I CA -2.020 59.114 61.300 -0.277 0.000 1.188 178 I CB 2.144 39.994 38.000 -0.250 0.000 1.342 178 I HN 0.470 nan 8.210 nan 0.000 0.457 179 P HA 0.182 nan 4.420 nan 0.000 0.275 179 P C -0.199 176.890 177.300 -0.351 0.000 1.228 179 P CA -0.458 62.230 63.100 -0.687 0.000 0.786 179 P CB 1.259 32.302 31.700 -1.096 0.000 0.927 180 K N 0.387 120.640 120.400 -0.245 0.000 2.097 180 K HA 0.049 4.368 4.320 -0.002 0.000 0.205 180 K C 0.469 176.991 176.600 -0.129 0.000 1.050 180 K CA 1.077 57.273 56.287 -0.153 0.000 0.938 180 K CB -0.032 32.410 32.500 -0.097 0.000 0.718 180 K HN 0.284 nan 8.250 nan 0.000 0.442 181 V N 1.636 121.455 119.914 -0.160 0.000 2.709 181 V HA 0.339 4.458 4.120 -0.002 0.000 0.308 181 V C -0.638 175.354 176.094 -0.171 0.000 1.062 181 V CA -0.804 61.428 62.300 -0.113 0.000 0.901 181 V CB 2.144 33.938 31.823 -0.049 0.000 1.003 181 V HN 0.054 nan 8.190 nan 0.000 0.425 182 I N 3.387 123.869 120.570 -0.147 0.000 2.412 182 I HA 0.486 4.655 4.170 -0.002 0.000 0.296 182 I C -0.550 175.439 176.117 -0.214 0.000 0.987 182 I CA -0.478 60.755 61.300 -0.112 0.000 1.180 182 I CB 1.581 39.596 38.000 0.024 0.000 1.340 182 I HN 0.757 nan 8.210 nan 0.000 0.455 183 H N 4.938 123.791 119.070 -0.361 0.000 2.538 183 H HA 0.710 5.264 4.556 -0.002 0.000 0.353 183 H C -0.885 174.306 175.328 -0.229 0.000 1.109 183 H CA -0.315 55.517 56.048 -0.360 0.000 1.192 183 H CB 1.378 30.841 29.762 -0.498 0.000 1.555 183 H HN 0.652 nan 8.280 nan 0.000 0.518 184 S N 2.664 118.055 115.700 -0.516 0.000 2.625 184 S HA 0.289 4.758 4.470 -0.002 0.000 0.271 184 S C -1.054 173.526 174.600 -0.034 0.000 1.161 184 S CA -1.008 57.062 58.200 -0.216 0.000 0.820 184 S CB 1.332 64.239 63.200 -0.488 0.000 1.137 184 S HN 0.783 nan 8.310 nan 0.000 0.470 185 D N 0.266 120.784 120.400 0.195 0.000 2.369 185 D HA 0.112 4.750 4.640 -0.002 0.000 0.241 185 D C 0.460 176.959 176.300 0.332 0.000 1.271 185 D CA -0.379 53.762 54.000 0.235 0.000 0.942 185 D CB 0.099 41.023 40.800 0.207 0.000 1.129 185 D HN 0.506 nan 8.370 nan 0.000 0.476 186 Q N -0.132 119.761 119.800 0.154 0.000 2.344 186 Q HA 0.144 4.482 4.340 -0.002 0.000 0.212 186 Q C 0.696 176.683 176.000 -0.022 0.000 0.943 186 Q CA 0.098 55.915 55.803 0.024 0.000 0.955 186 Q CB -0.394 28.272 28.738 -0.120 0.000 1.000 186 Q HN 0.590 nan 8.270 nan 0.000 0.488 187 G N 0.279 109.120 108.800 0.067 0.000 2.464 187 G HA2 0.098 4.057 3.960 -0.002 0.000 0.231 187 G HA3 0.098 4.057 3.960 -0.002 0.000 0.231 187 G C 1.020 175.756 174.900 -0.274 0.000 1.267 187 G CA 0.313 45.329 45.100 -0.140 0.000 0.863 187 G HN 0.328 nan 8.290 nan 0.000 0.559 188 A N 2.268 124.900 122.820 -0.313 0.000 1.902 188 A HA 0.145 4.464 4.320 -0.002 0.000 0.217 188 A C 2.802 180.185 177.584 -0.335 0.000 1.181 188 A CA 2.375 54.251 52.037 -0.269 0.000 0.623 188 A CB -0.732 18.130 19.000 -0.229 0.000 0.818 188 A HN 1.483 nan 8.150 nan 0.000 0.443 189 A N -1.037 121.446 122.820 -0.562 0.000 1.978 189 A HA -0.010 4.309 4.320 -0.002 0.000 0.220 189 A C 1.660 178.918 177.584 -0.543 0.000 1.170 189 A CA 1.666 53.343 52.037 -0.599 0.000 0.636 189 A CB -0.669 17.869 19.000 -0.769 0.000 0.810 189 A HN 0.531 nan 8.150 nan 0.000 0.448 190 F N -0.342 119.470 119.950 -0.230 0.000 2.746 190 F HA 0.109 4.635 4.527 -0.002 0.000 0.297 190 F C 2.206 178.123 175.800 0.195 0.000 1.113 190 F CA 0.987 58.843 58.000 -0.240 0.000 1.367 190 F CB -0.755 38.218 39.000 -0.044 0.000 1.111 190 F HN 0.235 nan 8.300 nan 0.000 0.590 191 T N -2.991 111.634 114.554 0.117 0.000 3.069 191 T HA 0.120 4.468 4.350 -0.002 0.000 0.252 191 T C 0.908 175.626 174.700 0.029 0.000 1.053 191 T CA 0.154 62.235 62.100 -0.032 0.000 0.964 191 T CB -0.695 68.011 68.868 -0.270 0.000 1.005 191 T HN 0.116 nan 8.240 nan 0.000 0.532 192 S N 1.067 116.812 115.700 0.075 0.000 2.573 192 S HA 0.239 4.708 4.470 -0.002 0.000 0.277 192 S C 1.368 176.058 174.600 0.149 0.000 1.346 192 S CA -0.343 57.904 58.200 0.078 0.000 1.034 192 S CB 1.161 64.396 63.200 0.059 0.000 0.879 192 S HN 0.146 nan 8.310 nan 0.000 0.528 193 S N 1.804 117.562 115.700 0.096 0.000 2.370 193 S HA -0.108 4.361 4.470 -0.002 0.000 0.226 193 S C 2.022 176.702 174.600 0.133 0.000 1.033 193 S CA 1.822 60.082 58.200 0.099 0.000 1.011 193 S CB -0.941 62.295 63.200 0.060 0.000 0.852 193 S HN 0.889 nan 8.310 nan 0.000 0.457 194 T N 1.309 115.944 114.554 0.136 0.000 2.652 194 T HA -0.122 4.226 4.350 -0.002 0.000 0.267 194 T C 1.418 176.266 174.700 0.246 0.000 1.039 194 T CA 1.460 63.654 62.100 0.157 0.000 1.153 194 T CB -0.505 68.438 68.868 0.124 0.000 0.863 194 T HN 0.412 nan 8.240 nan 0.000 0.428 195 F N 1.874 121.900 119.950 0.127 0.000 2.216 195 F HA 0.003 4.529 4.527 -0.002 0.000 0.300 195 F C 2.382 178.350 175.800 0.280 0.000 1.085 195 F CA 0.714 58.830 58.000 0.193 0.000 1.326 195 F CB -0.595 38.507 39.000 0.169 0.000 1.027 195 F HN 0.140 nan 8.300 nan 0.000 0.497 196 A N 0.177 123.151 122.820 0.257 0.000 1.873 196 A HA -0.111 4.208 4.320 -0.002 0.000 0.215 196 A C 2.165 179.787 177.584 0.063 0.000 1.186 196 A CA 2.077 54.203 52.037 0.148 0.000 0.616 196 A CB -1.504 17.594 19.000 0.164 0.000 0.823 196 A HN 0.429 nan 8.150 nan 0.000 0.442 197 E N -1.428 118.825 120.200 0.088 0.000 2.077 197 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 197 E C 1.827 178.443 176.600 0.026 0.000 0.989 197 E CA 1.463 57.892 56.400 0.049 0.000 0.800 197 E CB -1.286 28.451 29.700 0.062 0.000 0.746 197 E HN 0.856 nan 8.360 nan 0.000 0.452 198 W N 1.060 122.288 121.300 -0.120 0.000 2.317 198 W HA -0.184 4.475 4.660 -0.001 0.000 0.318 198 W C 2.671 179.042 176.519 -0.247 0.000 1.227 198 W CA 3.005 60.245 57.345 -0.175 0.000 1.269 198 W CB -0.298 29.042 29.460 -0.201 0.000 1.155 198 W HN 0.383 nan 8.180 nan 0.000 0.484 199 A N 0.152 122.846 122.820 -0.209 0.000 1.902 199 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 199 A C 2.068 179.444 177.584 -0.346 0.000 1.181 199 A CA 1.977 53.775 52.037 -0.399 0.000 0.623 199 A CB -0.990 17.866 19.000 -0.240 0.000 0.818 199 A HN 0.399 nan 8.150 nan 0.000 0.443 200 K N -0.258 120.020 120.400 -0.204 0.000 2.057 200 K HA -0.182 4.136 4.320 -0.002 0.000 0.207 200 K C 1.891 178.378 176.600 -0.188 0.000 1.049 200 K CA 1.640 57.838 56.287 -0.148 0.000 0.931 200 K CB -0.177 32.278 32.500 -0.075 0.000 0.714 200 K HN 0.611 nan 8.250 nan 0.000 0.440 201 E N -0.098 119.965 120.200 -0.228 0.000 2.160 201 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 201 E C 1.587 178.014 176.600 -0.289 0.000 0.991 201 E CA 1.174 57.436 56.400 -0.230 0.000 0.810 201 E CB 0.113 29.674 29.700 -0.232 0.000 0.742 201 E HN 0.206 nan 8.360 nan 0.000 0.466 202 R N -0.908 119.338 120.500 -0.422 0.000 2.359 202 R HA 0.130 4.469 4.340 -0.002 0.000 0.231 202 R C 0.759 176.871 176.300 -0.313 0.000 0.913 202 R CA 0.438 56.285 56.100 -0.422 0.000 1.075 202 R CB 0.815 30.719 30.300 -0.659 0.000 1.087 202 R HN 0.180 nan 8.270 nan 0.000 0.515 203 G N 1.663 110.314 108.800 -0.248 0.000 2.198 203 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 203 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 203 G C 0.060 174.858 174.900 -0.170 0.000 1.025 203 G CA 0.038 45.032 45.100 -0.176 0.000 0.769 203 G HN 0.276 nan 8.290 nan 0.000 0.507 204 I N 0.834 121.275 120.570 -0.215 0.000 2.331 204 I HA 0.248 4.417 4.170 -0.002 0.000 0.292 204 I C 0.922 176.980 176.117 -0.097 0.000 0.998 204 I CA -0.949 60.245 61.300 -0.177 0.000 1.267 204 I CB 1.065 38.922 38.000 -0.239 0.000 1.386 204 I HN 0.205 nan 8.210 nan 0.000 0.476 205 H N 7.364 126.353 119.070 -0.135 0.000 2.646 205 H HA 0.358 4.913 4.556 -0.002 0.000 0.325 205 H C -1.048 174.207 175.328 -0.122 0.000 1.075 205 H CA -0.485 55.500 56.048 -0.105 0.000 1.421 205 H CB 1.022 30.733 29.762 -0.085 0.000 1.461 205 H HN 0.474 nan 8.280 nan 0.000 0.525 206 L N 4.515 125.298 121.223 -0.733 0.000 2.312 206 L HA 0.290 4.629 4.340 -0.002 0.000 0.281 206 L C 0.318 176.608 176.870 -0.966 0.000 1.070 206 L CA -0.178 54.246 54.840 -0.692 0.000 0.805 206 L CB 1.330 43.149 42.059 -0.400 0.000 1.174 206 L HN 0.627 nan 8.230 nan 0.000 0.434 207 E N 2.699 122.402 120.200 -0.829 0.000 2.246 207 E HA 0.462 4.811 4.350 -0.002 0.000 0.266 207 E C -1.796 174.302 176.600 -0.838 0.000 0.880 207 E CA -0.598 55.473 56.400 -0.548 0.000 0.762 207 E CB 1.619 31.226 29.700 -0.155 0.000 1.180 207 E HN 0.274 nan 8.360 nan 0.000 0.416 208 F N 1.702 121.551 119.950 -0.169 0.000 2.495 208 F HA 0.282 4.807 4.527 -0.002 0.000 0.327 208 F C 0.650 176.372 175.800 -0.129 0.000 1.103 208 F CA -0.844 57.035 58.000 -0.203 0.000 0.949 208 F CB 1.910 40.864 39.000 -0.076 0.000 1.142 208 F HN 0.274 nan 8.300 nan 0.000 0.457 209 S N 0.205 115.918 115.700 0.022 0.000 2.564 209 S HA 0.320 4.788 4.470 -0.002 0.000 0.278 209 S C 0.226 174.916 174.600 0.149 0.000 1.333 209 S CA -0.737 57.567 58.200 0.172 0.000 1.048 209 S CB 0.796 64.150 63.200 0.257 0.000 0.900 209 S HN 0.801 nan 8.310 nan 0.000 0.505 210 T N 0.258 114.898 114.554 0.144 0.000 2.903 210 T HA 0.307 4.656 4.350 -0.002 0.000 0.314 210 T C -2.721 171.977 174.700 -0.004 0.000 1.078 210 T CA -1.249 60.894 62.100 0.071 0.000 1.114 210 T CB -0.551 68.365 68.868 0.080 0.000 0.987 210 T HN 0.493 nan 8.240 nan 0.000 0.548 211 P HA 0.176 nan 4.420 nan 0.000 0.268 211 P C -0.188 176.984 177.300 -0.214 0.000 1.205 211 P CA -0.035 62.916 63.100 -0.249 0.000 0.771 211 P CB -0.186 31.331 31.700 -0.305 0.000 0.858 212 Y N -0.851 119.423 120.300 -0.043 0.000 4.784 212 Y HA -0.270 4.279 4.550 -0.002 0.000 0.278 212 Y C 0.451 176.434 175.900 0.138 0.000 0.980 212 Y CA 1.220 59.316 58.100 -0.007 0.000 1.845 212 Y CB -2.949 35.474 38.460 -0.063 0.000 1.177 212 Y HN 0.604 nan 8.280 nan 0.000 0.460 213 H N 1.730 120.901 119.070 0.169 0.000 2.410 213 H HA 0.305 4.860 4.556 -0.002 0.000 0.232 213 H C -2.283 173.121 175.328 0.127 0.000 1.535 213 H CA -2.181 53.948 56.048 0.135 0.000 1.310 213 H CB 0.467 30.303 29.762 0.124 0.000 1.518 213 H HN -0.001 nan 8.280 nan 0.000 0.545 214 P HA -0.029 nan 4.420 nan 0.000 0.267 214 P C -0.682 176.725 177.300 0.179 0.000 1.205 214 P CA -0.030 63.189 63.100 0.200 0.000 0.765 214 P CB 1.084 32.878 31.700 0.156 0.000 0.828 215 Q N 1.142 121.072 119.800 0.218 0.000 2.309 215 Q HA 0.601 4.940 4.340 -0.002 0.000 0.273 215 Q C -0.476 175.543 176.000 0.032 0.000 1.040 215 Q CA -0.761 55.116 55.803 0.122 0.000 0.834 215 Q CB 1.776 30.591 28.738 0.128 0.000 1.345 215 Q HN 0.371 nan 8.270 nan 0.000 0.414 216 S N 1.720 117.330 115.700 -0.151 0.000 3.799 216 S HA 0.699 5.167 4.470 -0.002 0.000 0.170 216 S C 0.131 174.504 174.600 -0.378 0.000 0.840 216 S CA 0.446 58.354 58.200 -0.487 0.000 1.025 216 S CB 0.239 62.952 63.200 -0.812 0.000 1.455 216 S HN 1.350 nan 8.310 nan 0.000 0.804 217 S N -0.895 114.590 115.700 -0.359 0.000 2.611 217 S HA 0.604 5.073 4.470 -0.002 0.000 0.270 217 S C 0.949 175.446 174.600 -0.171 0.000 1.131 217 S CA -0.221 57.856 58.200 -0.205 0.000 0.826 217 S CB 0.584 63.676 63.200 -0.180 0.000 1.095 217 S HN 0.995 nan 8.310 nan 0.000 0.461 218 G N 1.329 110.066 108.800 -0.105 0.000 2.476 218 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 218 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 218 G C 1.100 175.942 174.900 -0.097 0.000 1.164 218 G CA 1.359 46.409 45.100 -0.084 0.000 0.768 218 G HN 0.892 nan 8.290 nan 0.000 0.560 219 K N -0.270 120.071 120.400 -0.099 0.000 2.032 219 K HA -0.048 4.271 4.320 -0.002 0.000 0.209 219 K C 2.581 179.102 176.600 -0.132 0.000 1.048 219 K CA 1.458 57.689 56.287 -0.093 0.000 0.927 219 K CB -0.245 32.214 32.500 -0.068 0.000 0.712 219 K HN 0.204 nan 8.250 nan 0.000 0.441 220 V N 1.283 121.070 119.914 -0.212 0.000 2.548 220 V HA -0.154 3.965 4.120 -0.002 0.000 0.249 220 V C 1.906 177.865 176.094 -0.225 0.000 1.055 220 V CA 1.619 63.750 62.300 -0.281 0.000 1.065 220 V CB -0.340 31.108 31.823 -0.625 0.000 0.681 220 V HN 0.360 nan 8.190 nan 0.000 0.462 221 E N 0.025 120.106 120.200 -0.199 0.000 2.077 221 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 221 E C 2.510 179.053 176.600 -0.095 0.000 0.989 221 E CA 1.133 57.456 56.400 -0.129 0.000 0.800 221 E CB -0.115 29.524 29.700 -0.103 0.000 0.746 221 E HN 0.518 nan 8.360 nan 0.000 0.452 222 R N 0.581 121.025 120.500 -0.094 0.000 2.075 222 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 222 R C 2.302 178.552 176.300 -0.083 0.000 1.126 222 R CA 1.109 57.163 56.100 -0.077 0.000 0.963 222 R CB -0.100 30.160 30.300 -0.067 0.000 0.858 222 R HN -0.105 nan 8.270 nan 0.000 0.435 223 K N 1.075 121.417 120.400 -0.098 0.000 2.026 223 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 223 K C 1.797 178.336 176.600 -0.102 0.000 1.048 223 K CA 1.487 57.709 56.287 -0.108 0.000 0.929 223 K CB -0.322 32.106 32.500 -0.119 0.000 0.713 223 K HN 0.102 nan 8.250 nan 0.000 0.439 224 N N -0.294 118.350 118.700 -0.093 0.000 2.223 224 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 224 N C 1.707 177.178 175.510 -0.065 0.000 1.016 224 N CA 1.449 54.455 53.050 -0.074 0.000 0.863 224 N CB -0.068 38.382 38.487 -0.060 0.000 0.983 224 N HN 0.210 nan 8.380 nan 0.000 0.429 225 S N 0.659 116.320 115.700 -0.064 0.000 2.355 225 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 225 S C 1.337 175.899 174.600 -0.064 0.000 1.031 225 S CA 1.159 59.325 58.200 -0.055 0.000 0.993 225 S CB -0.333 62.837 63.200 -0.050 0.000 0.859 225 S HN 0.287 nan 8.310 nan 0.000 0.453 226 D N 1.363 121.717 120.400 -0.076 0.000 2.116 226 D HA -0.112 4.527 4.640 -0.002 0.000 0.193 226 D C 1.850 178.090 176.300 -0.099 0.000 0.998 226 D CA 1.412 55.359 54.000 -0.088 0.000 0.836 226 D CB -0.479 40.259 40.800 -0.103 0.000 0.951 226 D HN 0.478 nan 8.370 nan 0.000 0.449 227 I N 0.883 121.389 120.570 -0.105 0.000 2.099 227 I HA -0.309 3.860 4.170 -0.002 0.000 0.239 227 I C 2.841 178.898 176.117 -0.100 0.000 1.066 227 I CA 2.025 63.257 61.300 -0.113 0.000 1.324 227 I CB -0.495 37.439 38.000 -0.110 0.000 1.037 227 I HN 0.038 nan 8.210 nan 0.000 0.401 228 K N 0.946 121.297 120.400 -0.082 0.000 2.074 228 K HA -0.180 4.138 4.320 -0.002 0.000 0.209 228 K C 2.140 178.694 176.600 -0.076 0.000 1.048 228 K CA 1.652 57.894 56.287 -0.076 0.000 0.926 228 K CB -0.994 31.474 32.500 -0.053 0.000 0.713 228 K HN 0.361 nan 8.250 nan 0.000 0.444 229 R N -0.828 119.630 120.500 -0.069 0.000 2.090 229 R HA 0.039 4.378 4.340 -0.002 0.000 0.228 229 R C 2.401 178.660 176.300 -0.068 0.000 1.110 229 R CA 1.185 57.248 56.100 -0.062 0.000 0.973 229 R CB -0.457 29.811 30.300 -0.054 0.000 0.869 229 R HN 0.399 nan 8.270 nan 0.000 0.440 230 L N 1.122 122.295 121.223 -0.084 0.000 2.072 230 L HA -0.072 4.267 4.340 -0.002 0.000 0.205 230 L C 2.063 178.882 176.870 -0.084 0.000 1.079 230 L CA 1.436 56.222 54.840 -0.089 0.000 0.752 230 L CB -0.406 41.582 42.059 -0.118 0.000 0.906 230 L HN 0.081 nan 8.230 nan 0.000 0.436 231 L N -0.941 120.222 121.223 -0.100 0.000 2.012 231 L HA -0.260 4.079 4.340 -0.002 0.000 0.210 231 L C 2.585 179.397 176.870 -0.098 0.000 1.073 231 L CA 2.110 56.882 54.840 -0.113 0.000 0.748 231 L CB -0.822 41.139 42.059 -0.164 0.000 0.891 231 L HN 0.411 nan 8.230 nan 0.000 0.431 232 T N -0.994 113.506 114.554 -0.089 0.000 2.833 232 T HA -0.226 4.123 4.350 -0.002 0.000 0.269 232 T C 1.959 176.633 174.700 -0.043 0.000 1.054 232 T CA 1.312 63.370 62.100 -0.070 0.000 1.135 232 T CB -0.026 68.804 68.868 -0.062 0.000 0.869 232 T HN 0.177 nan 8.240 nan 0.000 0.466 233 K N 0.073 120.449 120.400 -0.040 0.000 2.097 233 K HA 0.067 4.386 4.320 -0.002 0.000 0.205 233 K C 2.131 178.725 176.600 -0.011 0.000 1.050 233 K CA 0.962 57.234 56.287 -0.024 0.000 0.938 233 K CB -0.137 32.346 32.500 -0.028 0.000 0.718 233 K HN 0.411 nan 8.250 nan 0.000 0.442 234 L N 0.413 121.630 121.223 -0.010 0.000 2.375 234 L HA -0.039 4.300 4.340 -0.002 0.000 0.215 234 L C 2.007 178.902 176.870 0.041 0.000 1.108 234 L CA -0.008 54.842 54.840 0.017 0.000 0.830 234 L CB -0.058 42.012 42.059 0.019 0.000 0.959 234 L HN 0.087 nan 8.230 nan 0.000 0.457 235 L N -0.562 120.675 121.223 0.025 0.000 2.633 235 L HA -0.092 4.246 4.340 -0.002 0.000 0.235 235 L C 1.903 178.797 176.870 0.040 0.000 1.163 235 L CA 0.698 55.563 54.840 0.042 0.000 0.859 235 L CB -0.065 41.977 42.059 -0.027 0.000 0.973 235 L HN -0.025 nan 8.230 nan 0.000 0.451 236 V N -1.194 118.736 119.914 0.027 0.000 2.300 236 V HA -0.044 4.074 4.120 -0.002 0.000 0.241 236 V C 2.325 178.437 176.094 0.030 0.000 1.034 236 V CA 1.729 64.042 62.300 0.021 0.000 1.021 236 V CB -1.063 30.766 31.823 0.011 0.000 0.662 236 V HN 0.486 nan 8.190 nan 0.000 0.458 237 G N -0.184 108.636 108.800 0.033 0.000 2.623 237 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.214 237 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.214 237 G C 1.097 176.025 174.900 0.047 0.000 1.138 237 G CA -0.079 45.041 45.100 0.034 0.000 0.794 237 G HN 0.467 nan 8.290 nan 0.000 0.535 238 R N 0.348 120.887 120.500 0.064 0.000 2.881 238 R HA 0.217 4.556 4.340 -0.002 0.000 0.331 238 R C -1.571 174.808 176.300 0.132 0.000 1.207 238 R CA -1.251 54.901 56.100 0.086 0.000 1.265 238 R CB 1.214 31.569 30.300 0.092 0.000 1.351 238 R HN 0.119 nan 8.270 nan 0.000 0.613 239 P HA -0.200 nan 4.420 nan 0.000 0.218 239 P C 0.650 178.104 177.300 0.257 0.000 1.146 239 P CA 1.551 64.748 63.100 0.162 0.000 0.813 239 P CB 0.303 32.064 31.700 0.102 0.000 0.778 240 T N -4.946 109.705 114.554 0.162 0.000 3.010 240 T HA 0.236 4.584 4.350 -0.002 0.000 0.257 240 T C 1.293 175.989 174.700 -0.006 0.000 1.020 240 T CA -0.130 62.025 62.100 0.092 0.000 0.938 240 T CB -0.083 68.811 68.868 0.043 0.000 1.049 240 T HN 0.080 nan 8.240 nan 0.000 0.522 241 K N 1.146 121.581 120.400 0.058 0.000 2.437 241 K HA 0.185 4.504 4.320 -0.002 0.000 0.205 241 K C 1.405 178.047 176.600 0.070 0.000 1.026 241 K CA -0.308 55.995 56.287 0.026 0.000 1.153 241 K CB 0.027 32.557 32.500 0.051 0.000 0.863 241 K HN 0.633 nan 8.250 nan 0.000 0.502 242 W N -0.158 121.191 121.300 0.081 0.000 2.465 242 W HA -0.183 4.476 4.660 -0.002 0.000 0.268 242 W C 1.197 177.757 176.519 0.068 0.000 1.242 242 W CA 0.147 57.527 57.345 0.057 0.000 1.248 242 W CB -0.937 28.545 29.460 0.036 0.000 1.118 242 W HN 0.079 nan 8.180 nan 0.000 0.587 243 Y N 3.138 123.182 120.300 -0.426 0.000 2.128 243 Y HA -0.268 4.282 4.550 -0.001 0.000 0.284 243 Y C 2.164 177.998 175.900 -0.109 0.000 1.154 243 Y CA 2.625 60.498 58.100 -0.378 0.000 1.149 243 Y CB -0.613 37.542 38.460 -0.508 0.000 0.976 243 Y HN -0.156 nan 8.280 nan 0.000 0.505 244 D N 0.065 120.549 120.400 0.141 0.000 2.350 244 D HA -0.112 4.526 4.640 -0.002 0.000 0.216 244 D C 1.773 178.091 176.300 0.030 0.000 0.968 244 D CA 1.021 55.087 54.000 0.109 0.000 0.894 244 D CB 0.044 40.909 40.800 0.108 0.000 0.909 244 D HN 0.452 nan 8.370 nan 0.000 0.520 245 L N 0.264 121.510 121.223 0.038 0.000 2.513 245 L HA 0.089 4.428 4.340 -0.002 0.000 0.222 245 L C 2.367 179.238 176.870 0.001 0.000 1.096 245 L CA -0.045 54.819 54.840 0.040 0.000 0.857 245 L CB 0.144 42.253 42.059 0.082 0.000 1.026 245 L HN -0.049 nan 8.230 nan 0.000 0.469 246 L N 0.510 121.713 121.223 -0.032 0.000 2.081 246 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 246 L C -0.226 176.586 176.870 -0.097 0.000 1.080 246 L CA 1.709 56.506 54.840 -0.072 0.000 0.754 246 L CB -1.668 40.308 42.059 -0.138 0.000 0.893 246 L HN 0.267 nan 8.230 nan 0.000 0.433 247 P HA -0.115 nan 4.420 nan 0.000 0.216 247 P C 1.918 179.191 177.300 -0.044 0.000 1.153 247 P CA 1.121 64.190 63.100 -0.053 0.000 0.848 247 P CB 0.039 31.728 31.700 -0.018 0.000 0.787 248 V N -0.750 119.149 119.914 -0.026 0.000 2.358 248 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 248 V C 2.475 178.499 176.094 -0.117 0.000 1.047 248 V CA 1.562 63.855 62.300 -0.013 0.000 1.035 248 V CB -1.513 30.327 31.823 0.027 0.000 0.658 248 V HN -0.050 nan 8.190 nan 0.000 0.452 249 V N -0.216 119.624 119.914 -0.123 0.000 2.255 249 V HA -0.385 3.734 4.120 -0.002 0.000 0.247 249 V C 2.558 178.505 176.094 -0.245 0.000 1.051 249 V CA 2.584 64.777 62.300 -0.178 0.000 1.018 249 V CB -0.692 31.055 31.823 -0.127 0.000 0.641 249 V HN 0.558 nan 8.190 nan 0.000 0.445 250 Q N -0.815 118.853 119.800 -0.219 0.000 2.084 250 Q HA -0.188 4.150 4.340 -0.002 0.000 0.202 250 Q C 2.270 178.080 176.000 -0.318 0.000 0.978 250 Q CA 1.717 57.349 55.803 -0.285 0.000 0.844 250 Q CB -0.142 28.454 28.738 -0.236 0.000 0.898 250 Q HN 0.598 nan 8.270 nan 0.000 0.426 251 L N -0.339 120.759 121.223 -0.208 0.000 2.017 251 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 251 L C 2.518 179.205 176.870 -0.305 0.000 1.073 251 L CA 0.984 55.747 54.840 -0.128 0.000 0.745 251 L CB -0.654 41.453 42.059 0.079 0.000 0.894 251 L HN 0.274 nan 8.230 nan 0.000 0.432 252 A N 0.490 122.922 122.820 -0.647 0.000 1.859 252 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 252 A C 2.225 179.462 177.584 -0.578 0.000 1.198 252 A CA 1.807 53.190 52.037 -1.089 0.000 0.629 252 A CB -0.953 17.456 19.000 -0.984 0.000 0.830 252 A HN 0.363 nan 8.150 nan 0.000 0.446 253 L N -0.345 120.615 121.223 -0.437 0.000 2.042 253 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 253 L C 2.015 178.668 176.870 -0.361 0.000 1.076 253 L CA 1.430 56.057 54.840 -0.355 0.000 0.749 253 L CB -0.637 41.216 42.059 -0.343 0.000 0.893 253 L HN 0.372 nan 8.230 nan 0.000 0.432 254 N N -0.375 118.069 118.700 -0.426 0.000 2.463 254 N HA -0.055 4.684 4.740 -0.002 0.000 0.181 254 N C 0.576 175.967 175.510 -0.198 0.000 1.078 254 N CA 0.629 53.411 53.050 -0.447 0.000 0.902 254 N CB -0.020 37.989 38.487 -0.795 0.000 0.970 254 N HN 0.367 nan 8.380 nan 0.000 0.451 255 N N 0.550 119.146 118.700 -0.172 0.000 2.467 255 N HA 0.077 4.816 4.740 -0.002 0.000 0.278 255 N C -0.687 174.724 175.510 -0.165 0.000 1.306 255 N CA 0.115 53.103 53.050 -0.104 0.000 0.905 255 N CB 1.001 39.536 38.487 0.079 0.000 1.236 255 N HN 0.108 nan 8.380 nan 0.000 0.509 256 T N -2.029 112.391 114.554 -0.224 0.000 2.886 256 T HA 0.407 4.756 4.350 -0.002 0.000 0.292 256 T C -0.390 174.208 174.700 -0.170 0.000 1.012 256 T CA -0.596 61.403 62.100 -0.168 0.000 0.982 256 T CB 1.035 69.849 68.868 -0.090 0.000 1.018 256 T HN -0.046 nan 8.240 nan 0.000 0.451 257 Y N 1.574 121.879 120.300 0.009 0.000 2.465 257 Y HA 0.393 4.942 4.550 -0.002 0.000 0.331 257 Y C 1.526 177.418 175.900 -0.013 0.000 1.102 257 Y CA -0.093 58.012 58.100 0.009 0.000 1.358 257 Y CB 0.615 39.080 38.460 0.007 0.000 1.213 257 Y HN 0.790 nan 8.280 nan 0.000 0.525 258 S N 5.320 121.086 115.700 0.110 0.000 2.568 258 S HA 0.065 4.534 4.470 -0.002 0.000 0.282 258 S C -1.119 173.506 174.600 0.042 0.000 1.338 258 S CA -1.273 56.956 58.200 0.048 0.000 1.045 258 S CB 0.575 63.794 63.200 0.032 0.000 0.873 258 S HN 0.564 nan 8.310 nan 0.000 0.516 259 P HA -0.070 nan 4.420 nan 0.000 0.213 259 P C 1.613 178.904 177.300 -0.015 0.000 1.170 259 P CA 1.010 64.108 63.100 -0.003 0.000 0.889 259 P CB -0.258 31.435 31.700 -0.011 0.000 0.782 260 V N 1.092 120.997 119.914 -0.016 0.000 2.255 260 V HA -0.137 3.982 4.120 -0.002 0.000 0.247 260 V C 1.799 177.876 176.094 -0.029 0.000 1.051 260 V CA 1.460 63.748 62.300 -0.020 0.000 1.018 260 V CB -1.171 30.643 31.823 -0.015 0.000 0.641 260 V HN 0.046 nan 8.190 nan 0.000 0.445 261 L N -2.445 118.764 121.223 -0.024 0.000 2.334 261 L HA 0.703 5.042 4.340 -0.002 0.000 0.270 261 L C 1.239 178.049 176.870 -0.099 0.000 1.018 261 L CA -0.359 54.444 54.840 -0.061 0.000 0.811 261 L CB 1.080 43.137 42.059 -0.003 0.000 1.271 261 L HN 0.013 nan 8.230 nan 0.000 0.443 262 K N 0.988 121.220 120.400 -0.281 0.000 2.366 262 K HA 0.069 4.388 4.320 -0.002 0.000 0.198 262 K C 0.304 176.875 176.600 -0.048 0.000 1.044 262 K CA 0.814 56.954 56.287 -0.245 0.000 0.973 262 K CB -0.629 31.642 32.500 -0.381 0.000 0.767 262 K HN 0.564 nan 8.250 nan 0.000 0.475 263 Y N 1.420 121.807 120.300 0.145 0.000 2.307 263 Y HA 0.337 4.886 4.550 -0.002 0.000 0.324 263 Y C 1.433 177.365 175.900 0.053 0.000 1.238 263 Y CA -1.132 57.049 58.100 0.134 0.000 1.280 263 Y CB 0.878 39.381 38.460 0.072 0.000 1.248 263 Y HN 0.159 nan 8.280 nan 0.000 0.508 264 T N -0.604 114.009 114.554 0.099 0.000 2.828 264 T HA 0.162 4.511 4.350 -0.002 0.000 0.290 264 T C -2.015 172.701 174.700 0.027 0.000 1.019 264 T CA -1.639 60.414 62.100 -0.079 0.000 1.031 264 T CB 1.090 69.811 68.868 -0.245 0.000 1.001 264 T HN 0.325 nan 8.240 nan 0.000 0.531 265 P HA -0.179 nan 4.420 nan 0.000 0.215 265 P C 1.556 178.931 177.300 0.126 0.000 1.157 265 P CA 1.153 64.271 63.100 0.031 0.000 0.868 265 P CB -0.211 31.450 31.700 -0.066 0.000 0.788 266 H N 0.409 119.545 119.070 0.111 0.000 2.265 266 H HA -0.207 4.348 4.556 -0.002 0.000 0.293 266 H C 1.968 177.356 175.328 0.100 0.000 1.089 266 H CA 2.204 58.385 56.048 0.221 0.000 1.244 266 H CB -0.539 29.361 29.762 0.231 0.000 1.355 266 H HN 0.101 nan 8.280 nan 0.000 0.485 267 Q N -0.049 119.894 119.800 0.238 0.000 2.096 267 Q HA -0.168 4.171 4.340 -0.002 0.000 0.208 267 Q C 2.835 178.795 176.000 -0.066 0.000 0.993 267 Q CA 2.025 57.899 55.803 0.118 0.000 0.862 267 Q CB -0.046 28.763 28.738 0.118 0.000 0.915 267 Q HN 0.449 nan 8.270 nan 0.000 0.416 268 L N -0.448 120.720 121.223 -0.091 0.000 2.217 268 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 268 L C 2.114 178.837 176.870 -0.245 0.000 1.107 268 L CA 0.238 54.983 54.840 -0.159 0.000 0.783 268 L CB -0.165 41.849 42.059 -0.075 0.000 0.919 268 L HN 0.268 nan 8.230 nan 0.000 0.442 269 L N -1.317 119.676 121.223 -0.383 0.000 2.127 269 L HA -0.014 4.325 4.340 -0.002 0.000 0.203 269 L C 1.742 178.220 176.870 -0.653 0.000 1.080 269 L CA 1.827 56.252 54.840 -0.692 0.000 0.768 269 L CB -0.187 41.152 42.059 -1.201 0.000 0.924 269 L HN 0.067 nan 8.230 nan 0.000 0.444 270 F N -1.035 118.770 119.950 -0.241 0.000 2.717 270 F HA 0.381 4.907 4.527 -0.002 0.000 0.297 270 F C 1.665 177.400 175.800 -0.107 0.000 1.113 270 F CA 0.219 58.103 58.000 -0.192 0.000 1.319 270 F CB 0.107 38.928 39.000 -0.298 0.000 1.097 270 F HN 0.104 nan 8.300 nan 0.000 0.595 271 G N 2.253 111.074 108.800 0.035 0.000 2.176 271 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.252 271 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.252 271 G C -0.239 174.691 174.900 0.050 0.000 1.024 271 G CA 0.540 45.639 45.100 -0.002 0.000 0.755 271 G HN 0.434 nan 8.290 nan 0.000 0.507 272 I N -4.686 115.960 120.570 0.126 0.000 3.102 272 I HA 0.644 4.813 4.170 -0.002 0.000 0.310 272 I C -0.386 175.861 176.117 0.217 0.000 1.246 272 I CA -1.785 59.604 61.300 0.149 0.000 0.979 272 I CB 1.065 39.150 38.000 0.143 0.000 1.267 272 I HN -0.133 nan 8.210 nan 0.000 0.451 273 D N 1.772 122.262 120.400 0.150 0.000 2.378 273 D HA 0.148 4.787 4.640 -0.002 0.000 0.238 273 D C -0.044 176.293 176.300 0.061 0.000 1.180 273 D CA 0.246 54.314 54.000 0.114 0.000 0.895 273 D CB 1.236 42.079 40.800 0.073 0.000 1.192 273 D HN 0.654 nan 8.370 nan 0.000 0.438 274 S N 0.465 116.081 115.700 -0.140 0.000 2.652 274 S HA 0.109 4.578 4.470 -0.002 0.000 0.270 274 S C 0.892 175.390 174.600 -0.169 0.000 1.243 274 S CA -0.655 57.296 58.200 -0.415 0.000 0.999 274 S CB 0.651 63.446 63.200 -0.674 0.000 0.973 274 S HN 0.268 nan 8.310 nan 0.000 0.544 275 N N 1.117 119.733 118.700 -0.139 0.000 2.398 275 N HA 0.055 4.794 4.740 -0.002 0.000 0.188 275 N C -0.097 175.351 175.510 -0.103 0.000 1.122 275 N CA 0.493 53.493 53.050 -0.083 0.000 0.866 275 N CB 0.233 38.690 38.487 -0.051 0.000 0.970 275 N HN 0.755 nan 8.380 nan 0.000 0.462 276 T N -0.552 113.922 114.554 -0.134 0.000 3.241 276 T HA 0.356 4.704 4.350 -0.002 0.000 0.387 276 T C -3.101 171.491 174.700 -0.180 0.000 1.451 276 T CA -1.905 60.092 62.100 -0.173 0.000 1.363 276 T CB 1.945 70.743 68.868 -0.117 0.000 1.074 276 T HN -0.136 nan 8.240 nan 0.000 0.598 277 P HA 0.390 nan 4.420 nan 0.000 0.293 277 P C -0.856 176.366 177.300 -0.129 0.000 1.313 277 P CA -0.722 62.331 63.100 -0.078 0.000 0.787 277 P CB 0.364 32.054 31.700 -0.017 0.000 0.910 278 F N 2.325 122.254 119.950 -0.034 0.000 2.567 278 F HA 0.260 4.785 4.527 -0.002 0.000 0.352 278 F C 1.797 177.625 175.800 0.048 0.000 1.229 278 F CA -0.123 57.870 58.000 -0.011 0.000 1.228 278 F CB -0.037 38.939 39.000 -0.041 0.000 1.568 278 F HN 0.395 nan 8.300 nan 0.000 0.634 279 A N 2.241 125.125 122.820 0.107 0.000 1.908 279 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 279 A C 1.609 179.262 177.584 0.115 0.000 1.181 279 A CA 1.466 53.569 52.037 0.111 0.000 0.627 279 A CB -1.321 17.701 19.000 0.037 0.000 0.818 279 A HN 0.612 nan 8.150 nan 0.000 0.445 280 N N 0.038 118.805 118.700 0.111 0.000 2.405 280 N HA 0.469 5.207 4.740 -0.002 0.000 0.260 280 N C -0.008 175.580 175.510 0.130 0.000 1.152 280 N CA 0.586 53.699 53.050 0.105 0.000 0.948 280 N CB -0.319 38.222 38.487 0.089 0.000 1.111 280 N HN 0.973 nan 8.380 nan 0.000 0.485 281 Q N 1.267 121.122 119.800 0.092 0.000 2.286 281 Q HA 0.430 4.769 4.340 -0.002 0.000 0.257 281 Q C -0.447 175.578 176.000 0.042 0.000 0.941 281 Q CA -0.249 55.591 55.803 0.062 0.000 0.912 281 Q CB 0.140 28.908 28.738 0.050 0.000 1.192 281 Q HN 0.909 nan 8.270 nan 0.000 0.410 282 D N -0.077 120.339 120.400 0.028 0.000 2.541 282 D HA 0.377 5.016 4.640 -0.002 0.000 0.276 282 D C 1.370 177.672 176.300 0.004 0.000 1.190 282 D CA 0.497 54.508 54.000 0.018 0.000 1.095 282 D CB 1.194 42.006 40.800 0.020 0.000 1.173 282 D HN 0.533 nan 8.370 nan 0.000 0.604 283 T N -1.011 113.543 114.554 -0.000 0.000 2.894 283 T HA -0.033 4.315 4.350 -0.002 0.000 0.258 283 T C 1.490 176.182 174.700 -0.014 0.000 1.043 283 T CA 1.154 63.251 62.100 -0.005 0.000 1.141 283 T CB -0.271 68.595 68.868 -0.004 0.000 0.873 283 T HN 0.314 nan 8.240 nan 0.000 0.449 284 L N 0.388 121.600 121.223 -0.018 0.000 5.259 284 L HA -0.209 4.130 4.340 -0.002 0.000 0.412 284 L C -0.253 176.602 176.870 -0.025 0.000 0.876 284 L CA 1.938 56.761 54.840 -0.028 0.000 1.762 284 L CB -1.640 40.397 42.059 -0.036 0.000 1.441 284 L HN 0.379 nan 8.230 nan 0.000 0.615 285 D N -0.578 119.811 120.400 -0.018 0.000 2.358 285 D HA 0.553 5.192 4.640 -0.002 0.000 0.244 285 D C 0.152 176.445 176.300 -0.013 0.000 1.163 285 D CA -0.124 53.867 54.000 -0.016 0.000 0.945 285 D CB 0.451 41.244 40.800 -0.012 0.000 1.152 285 D HN 0.225 nan 8.370 nan 0.000 0.451 286 L N 0.807 122.023 121.223 -0.012 0.000 2.395 286 L HA 0.307 4.646 4.340 -0.002 0.000 0.269 286 L C 1.232 178.099 176.870 -0.005 0.000 1.133 286 L CA -0.492 54.343 54.840 -0.008 0.000 0.812 286 L CB 0.727 42.781 42.059 -0.009 0.000 1.125 286 L HN 0.483 nan 8.230 nan 0.000 0.452 287 T N -1.281 113.271 114.554 -0.003 0.000 2.814 287 T HA 0.228 4.576 4.350 -0.002 0.000 0.284 287 T C 1.082 175.782 174.700 -0.001 0.000 0.998 287 T CA -0.352 61.747 62.100 -0.001 0.000 0.935 287 T CB 0.965 69.833 68.868 0.001 0.000 1.167 287 T HN 0.635 nan 8.240 nan 0.000 0.545 288 R N -0.026 120.474 120.500 -0.000 0.000 2.075 288 R HA 0.010 4.348 4.340 -0.002 0.000 0.226 288 R C 2.890 179.191 176.300 0.001 0.000 1.114 288 R CA 1.577 57.678 56.100 0.000 0.000 0.972 288 R CB -0.982 29.318 30.300 0.000 0.000 0.869 288 R HN 0.909 nan 8.270 nan 0.000 0.437 289 E N 1.227 121.428 120.200 0.002 0.000 2.106 289 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 289 E C 1.674 178.277 176.600 0.004 0.000 0.984 289 E CA 1.469 57.871 56.400 0.004 0.000 0.806 289 E CB -0.439 29.264 29.700 0.005 0.000 0.750 289 E HN 0.626 nan 8.360 nan 0.000 0.458 290 E N -0.159 120.043 120.200 0.003 0.000 2.072 290 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 290 E C 2.279 178.880 176.600 0.002 0.000 0.985 290 E CA 1.150 57.552 56.400 0.003 0.000 0.801 290 E CB -0.085 29.616 29.700 0.002 0.000 0.750 290 E HN 0.663 nan 8.360 nan 0.000 0.452 291 E N 0.532 120.732 120.200 0.000 0.000 2.118 291 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 291 E C 2.158 178.759 176.600 0.000 0.000 0.992 291 E CA 0.777 57.176 56.400 -0.001 0.000 0.804 291 E CB 0.020 29.719 29.700 -0.002 0.000 0.741 291 E HN 0.240 nan 8.360 nan 0.000 0.458 292 L N 0.458 121.682 121.223 0.002 0.000 2.095 292 L HA -0.108 4.230 4.340 -0.002 0.000 0.204 292 L C 2.650 179.522 176.870 0.004 0.000 1.080 292 L CA 1.142 55.984 54.840 0.002 0.000 0.759 292 L CB -0.319 41.742 42.059 0.003 0.000 0.914 292 L HN 0.170 nan 8.230 nan 0.000 0.439 293 S N -0.345 115.358 115.700 0.005 0.000 2.481 293 S HA -0.135 4.333 4.470 -0.002 0.000 0.231 293 S C 1.792 176.396 174.600 0.008 0.000 0.996 293 S CA 0.592 58.796 58.200 0.007 0.000 0.942 293 S CB -0.267 62.939 63.200 0.009 0.000 0.768 293 S HN 0.319 nan 8.310 nan 0.000 0.520 294 L N -0.076 121.150 121.223 0.005 0.000 2.307 294 L HA 0.423 4.762 4.340 -0.002 0.000 0.211 294 L C 2.064 178.935 176.870 0.002 0.000 1.099 294 L CA 0.671 55.513 54.840 0.004 0.000 0.816 294 L CB -0.250 41.809 42.059 0.000 0.000 0.952 294 L HN 0.324 nan 8.230 nan 0.000 0.455 295 L N -0.816 120.408 121.223 0.002 0.000 2.156 295 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 295 L C 2.458 179.330 176.870 0.003 0.000 1.095 295 L CA 1.480 56.321 54.840 0.002 0.000 0.770 295 L CB -0.380 41.680 42.059 0.001 0.000 0.914 295 L HN 0.379 nan 8.230 nan 0.000 0.439 296 Q N -0.625 119.177 119.800 0.005 0.000 2.230 296 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 296 Q C 1.716 177.721 176.000 0.007 0.000 0.963 296 Q CA 0.887 56.693 55.803 0.006 0.000 0.866 296 Q CB 0.096 28.838 28.738 0.007 0.000 0.931 296 Q HN 0.536 nan 8.270 nan 0.000 0.452 297 E N 0.281 120.486 120.200 0.008 0.000 2.187 297 E HA -0.225 4.124 4.350 -0.002 0.000 0.199 297 E C 1.824 178.430 176.600 0.009 0.000 1.004 297 E CA 1.179 57.586 56.400 0.011 0.000 0.813 297 E CB -0.154 29.552 29.700 0.011 0.000 0.736 297 E HN 0.444 nan 8.360 nan 0.000 0.468 298 I N 0.339 120.912 120.570 0.006 0.000 2.296 298 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 298 I C 1.919 178.040 176.117 0.006 0.000 1.087 298 I CA 1.187 62.490 61.300 0.005 0.000 1.393 298 I CB -0.531 37.471 38.000 0.003 0.000 1.093 298 I HN -0.055 nan 8.210 nan 0.000 0.421 299 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 0.005 0.000 0.921 299 R CB 0.000 30.303 30.300 0.004 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535