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 2rba_1_A DATA FIRST_RESID 123 DATA SEQUENCE TLPDILTFNL DIVIIGINPG LMAAYKGHHY PGPGNHFWKC LFMSGLSEVQ DATA SEQUENCE LNHMDDHTLP GKYGIGFTNM VERTTPGSKD LSSKEFREGG RILVQKLQKY DATA SEQUENCE QPRIAVFNGK CIYEIFSKEV FGVKVKNLEF GLQPHKIPDT ETLCYVMPSS DATA SEQUENCE SARCAQFPRA QDKVHYYIKL KDLRDQLKGI ER 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 123 T HA 0.000 nan 4.350 nan 0.000 0.228 123 T C 0.000 174.624 174.700 -0.127 0.000 1.109 123 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 123 T CB 0.000 68.825 68.868 -0.072 0.000 0.612 124 L N 4.668 125.804 121.223 -0.144 0.000 2.325 124 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 124 L C -2.795 173.987 176.870 -0.147 0.000 1.004 124 L CA -2.020 52.681 54.840 -0.231 0.000 0.823 124 L CB 1.042 42.907 42.059 -0.324 0.000 1.236 124 L HN 0.075 nan 8.230 nan 0.000 0.415 125 P HA 0.355 nan 4.420 nan 0.000 0.292 125 P C -1.096 176.286 177.300 0.137 0.000 1.283 125 P CA -0.543 62.553 63.100 -0.006 0.000 0.835 125 P CB 0.908 32.586 31.700 -0.037 0.000 1.017 126 D N 1.341 121.801 120.400 0.100 0.000 2.419 126 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 126 D C 0.193 176.540 176.300 0.077 0.000 1.165 126 D CA 0.696 54.750 54.000 0.090 0.000 0.882 126 D CB 0.382 41.190 40.800 0.013 0.000 1.201 126 D HN 0.277 nan 8.370 nan 0.000 0.443 127 I N 1.995 122.591 120.570 0.044 0.000 2.466 127 I HA 0.304 4.474 4.170 -0.000 0.000 0.279 127 I C -0.641 175.426 176.117 -0.084 0.000 1.033 127 I CA -0.389 60.944 61.300 0.054 0.000 1.123 127 I CB 0.742 38.868 38.000 0.209 0.000 1.237 127 I HN -0.021 nan 8.210 nan 0.000 0.460 128 L N 5.736 126.824 121.223 -0.225 0.000 2.455 128 L HA 0.640 4.980 4.340 -0.000 0.000 0.264 128 L C -0.087 176.445 176.870 -0.563 0.000 0.968 128 L CA -0.356 54.158 54.840 -0.544 0.000 0.827 128 L CB 2.703 44.176 42.059 -0.976 0.000 1.317 128 L HN 0.623 nan 8.230 nan 0.000 0.407 129 T N -2.036 112.246 114.554 -0.454 0.000 2.676 129 T HA 0.656 5.006 4.350 -0.000 0.000 0.269 129 T C -0.510 174.132 174.700 -0.097 0.000 0.952 129 T CA -0.683 61.316 62.100 -0.169 0.000 1.040 129 T CB 1.232 70.121 68.868 0.036 0.000 1.352 129 T HN 0.071 nan 8.240 nan 0.000 0.554 130 F N 1.114 121.176 119.950 0.187 0.000 2.408 130 F HA 0.581 5.108 4.527 -0.000 0.000 0.325 130 F C 1.446 177.305 175.800 0.098 0.000 1.082 130 F CA -0.390 57.734 58.000 0.207 0.000 1.032 130 F CB 0.577 39.675 39.000 0.164 0.000 1.259 130 F HN 0.744 nan 8.300 nan 0.000 0.503 131 N N 0.650 119.506 118.700 0.260 0.000 2.829 131 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 131 N C -1.062 174.497 175.510 0.082 0.000 1.090 131 N CA 0.350 53.488 53.050 0.146 0.000 0.781 131 N CB -1.305 37.261 38.487 0.131 0.000 1.124 131 N HN 0.505 nan 8.380 nan 0.000 0.559 132 L N 0.637 121.892 121.223 0.053 0.000 2.380 132 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 132 L C 1.540 178.409 176.870 -0.002 0.000 1.138 132 L CA -0.734 54.108 54.840 0.003 0.000 0.832 132 L CB 0.515 42.542 42.059 -0.054 0.000 1.124 132 L HN -0.019 nan 8.230 nan 0.000 0.454 133 D N 2.406 122.799 120.400 -0.013 0.000 2.078 133 D HA 0.008 4.648 4.640 -0.000 0.000 0.193 133 D C 0.506 176.773 176.300 -0.055 0.000 0.990 133 D CA 1.689 55.673 54.000 -0.027 0.000 0.827 133 D CB 0.183 40.965 40.800 -0.029 0.000 0.975 133 D HN 0.292 nan 8.370 nan 0.000 0.451 134 I N -0.174 120.344 120.570 -0.086 0.000 2.646 134 I HA 0.293 4.463 4.170 -0.000 0.000 0.299 134 I C -0.933 175.079 176.117 -0.175 0.000 1.036 134 I CA -0.799 60.424 61.300 -0.127 0.000 1.074 134 I CB 3.310 41.221 38.000 -0.148 0.000 1.258 134 I HN -0.354 nan 8.210 nan 0.000 0.430 135 V N 6.221 126.018 119.914 -0.194 0.000 2.462 135 V HA 0.330 4.450 4.120 -0.000 0.000 0.288 135 V C -0.099 175.825 176.094 -0.283 0.000 1.020 135 V CA -0.573 61.570 62.300 -0.261 0.000 0.857 135 V CB 1.545 33.244 31.823 -0.206 0.000 1.013 135 V HN 0.386 nan 8.190 nan 0.000 0.431 136 I N 5.522 125.870 120.570 -0.371 0.000 2.588 136 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 136 I C 0.139 176.149 176.117 -0.178 0.000 1.119 136 I CA 0.304 61.457 61.300 -0.245 0.000 1.419 136 I CB 0.814 38.659 38.000 -0.257 0.000 1.394 136 I HN 0.409 nan 8.210 nan 0.000 0.562 137 I N 4.997 125.470 120.570 -0.162 0.000 2.439 137 I HA 0.352 4.521 4.170 -0.000 0.000 0.283 137 I C 0.639 176.747 176.117 -0.016 0.000 1.023 137 I CA -0.337 60.860 61.300 -0.172 0.000 1.100 137 I CB 1.815 39.536 38.000 -0.464 0.000 1.238 137 I HN 0.652 nan 8.210 nan 0.000 0.445 138 G N 5.326 114.179 108.800 0.090 0.000 2.547 138 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 138 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 138 G C 0.988 175.970 174.900 0.137 0.000 1.211 138 G CA -0.536 44.669 45.100 0.174 0.000 0.950 138 G HN 0.531 nan 8.290 nan 0.000 0.504 139 I N 0.160 120.831 120.570 0.168 0.000 2.252 139 I HA 0.008 4.178 4.170 -0.000 0.000 0.245 139 I C 0.882 177.050 176.117 0.084 0.000 1.102 139 I CA 1.288 62.705 61.300 0.195 0.000 1.385 139 I CB -1.002 37.130 38.000 0.220 0.000 1.064 139 I HN 0.721 nan 8.210 nan 0.000 0.414 140 N N 0.500 119.228 118.700 0.046 0.000 4.200 140 N HA 0.109 4.849 4.740 -0.000 0.000 0.224 140 N C -3.442 172.052 175.510 -0.026 0.000 1.298 140 N CA -0.844 52.194 53.050 -0.020 0.000 0.795 140 N CB 0.701 39.142 38.487 -0.078 0.000 1.495 140 N HN -0.254 nan 8.380 nan 0.000 0.442 141 P HA 0.394 nan 4.420 nan 0.000 0.304 141 P C 0.129 177.393 177.300 -0.060 0.000 1.366 141 P CA 0.050 63.098 63.100 -0.087 0.000 0.859 141 P CB 1.280 32.904 31.700 -0.128 0.000 0.961 142 G N 2.526 111.300 108.800 -0.043 0.000 2.580 142 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 142 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 142 G C 1.181 176.070 174.900 -0.018 0.000 1.212 142 G CA -0.863 44.226 45.100 -0.017 0.000 0.939 142 G HN 0.421 nan 8.290 nan 0.000 0.513 143 L N -0.286 120.934 121.223 -0.005 0.000 2.034 143 L HA -0.246 4.094 4.340 -0.000 0.000 0.217 143 L C 3.088 179.975 176.870 0.027 0.000 1.077 143 L CA 1.434 56.277 54.840 0.004 0.000 0.769 143 L CB -0.470 41.584 42.059 -0.007 0.000 0.890 143 L HN 0.456 nan 8.230 nan 0.000 0.435 144 M N -0.734 118.877 119.600 0.017 0.000 2.086 144 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 144 M C 2.535 178.859 176.300 0.040 0.000 1.067 144 M CA 2.174 57.501 55.300 0.044 0.000 1.116 144 M CB -1.057 31.543 32.600 0.001 0.000 1.348 144 M HN 0.360 nan 8.290 nan 0.000 0.407 145 A N -0.024 122.774 122.820 -0.036 0.000 1.854 145 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 145 A C 2.409 179.926 177.584 -0.111 0.000 1.192 145 A CA 1.986 53.958 52.037 -0.109 0.000 0.611 145 A CB -1.077 17.818 19.000 -0.174 0.000 0.832 145 A HN 0.465 nan 8.150 nan 0.000 0.442 146 A N -0.748 122.023 122.820 -0.081 0.000 1.870 146 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 146 A C 2.170 179.742 177.584 -0.020 0.000 1.224 146 A CA 2.230 54.232 52.037 -0.058 0.000 0.650 146 A CB -1.351 17.635 19.000 -0.023 0.000 0.836 146 A HN 0.960 nan 8.150 nan 0.000 0.454 147 Y N 1.677 121.935 120.300 -0.071 0.000 2.151 147 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 147 Y C 1.990 177.865 175.900 -0.042 0.000 1.166 147 Y CA 2.387 60.456 58.100 -0.052 0.000 1.163 147 Y CB -0.031 38.403 38.460 -0.043 0.000 0.974 147 Y HN 0.474 nan 8.280 nan 0.000 0.511 148 K N -0.632 119.662 120.400 -0.178 0.000 2.440 148 K HA 0.334 4.653 4.320 -0.000 0.000 0.206 148 K C 0.860 177.411 176.600 -0.083 0.000 1.025 148 K CA 0.359 56.504 56.287 -0.237 0.000 1.135 148 K CB -0.100 32.325 32.500 -0.125 0.000 0.856 148 K HN 0.291 nan 8.250 nan 0.000 0.502 149 G N 2.281 110.981 108.800 -0.165 0.000 2.371 149 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.299 149 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.299 149 G C -0.847 173.799 174.900 -0.424 0.000 1.014 149 G CA 0.475 45.414 45.100 -0.268 0.000 1.097 149 G HN 0.688 nan 8.290 nan 0.000 0.512 150 H N -1.165 117.777 119.070 -0.214 0.000 3.114 150 H HA 0.167 4.723 4.556 -0.000 0.000 0.325 150 H C -0.698 174.513 175.328 -0.196 0.000 1.206 150 H CA -0.739 55.242 56.048 -0.112 0.000 1.316 150 H CB 1.028 30.862 29.762 0.121 0.000 1.981 150 H HN 0.422 nan 8.280 nan 0.000 0.527 151 H N 2.874 121.944 119.070 -0.000 0.000 2.562 151 H HA 0.059 4.615 4.556 -0.000 0.000 0.314 151 H C -0.128 175.187 175.328 -0.022 0.000 1.079 151 H CA 0.048 55.897 56.048 -0.333 0.000 1.349 151 H CB 0.713 30.014 29.762 -0.768 0.000 1.432 151 H HN 0.586 nan 8.280 nan 0.000 0.479 152 Y N 0.556 120.986 120.300 0.216 0.000 3.178 152 Y HA -0.178 4.372 4.550 -0.000 0.000 0.200 152 Y C -2.077 174.066 175.900 0.406 0.000 1.427 152 Y CA -0.287 57.994 58.100 0.303 0.000 1.250 152 Y CB -2.076 36.546 38.460 0.270 0.000 1.421 152 Y HN 0.596 nan 8.280 nan 0.000 0.506 153 P HA -0.035 nan 4.420 nan 0.000 0.213 153 P C 1.771 179.098 177.300 0.045 0.000 1.170 153 P CA 1.993 64.987 63.100 -0.176 0.000 0.889 153 P CB 0.138 31.528 31.700 -0.516 0.000 0.782 154 G N 0.482 109.319 108.800 0.061 0.000 2.698 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.346 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.346 154 G C -1.793 173.147 174.900 0.067 0.000 1.287 154 G CA 0.817 45.964 45.100 0.078 0.000 0.990 154 G HN 0.287 nan 8.290 nan 0.000 0.545 155 P HA 0.408 nan 4.420 nan 0.000 0.270 155 P C 0.261 177.600 177.300 0.064 0.000 1.223 155 P CA 0.781 63.943 63.100 0.104 0.000 0.785 155 P CB 0.142 31.918 31.700 0.126 0.000 0.923 156 G N 2.153 110.975 108.800 0.037 0.000 2.621 156 G HA2 0.126 4.086 3.960 -0.000 0.000 0.306 156 G HA3 0.126 4.086 3.960 -0.000 0.000 0.306 156 G C -0.161 174.667 174.900 -0.121 0.000 0.893 156 G CA -0.353 44.725 45.100 -0.036 0.000 1.486 156 G HN 0.402 nan 8.290 nan 0.000 0.477 157 N N 0.945 119.633 118.700 -0.020 0.000 2.362 157 N HA 0.240 4.980 4.740 -0.000 0.000 0.298 157 N C 0.081 175.587 175.510 -0.008 0.000 1.048 157 N CA -0.482 52.535 53.050 -0.055 0.000 0.858 157 N CB 1.939 40.551 38.487 0.209 0.000 1.218 157 N HN 0.548 nan 8.380 nan 0.000 0.488 158 H N 0.396 119.530 119.070 0.107 0.000 2.553 158 H HA 0.044 4.600 4.556 -0.000 0.000 0.265 158 H C 1.228 176.524 175.328 -0.053 0.000 0.964 158 H CA -0.166 55.898 56.048 0.027 0.000 1.156 158 H CB 0.306 30.059 29.762 -0.014 0.000 1.411 158 H HN 0.538 nan 8.280 nan 0.000 0.558 159 F N 1.051 120.950 119.950 -0.085 0.000 2.015 159 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 159 F C 1.312 176.971 175.800 -0.235 0.000 1.141 159 F CA 1.767 59.610 58.000 -0.261 0.000 1.192 159 F CB -0.530 38.086 39.000 -0.641 0.000 0.957 159 F HN 0.129 nan 8.300 nan 0.000 0.491 160 W N 0.861 122.190 121.300 0.049 0.000 2.387 160 W HA -0.147 4.513 4.660 -0.000 0.000 0.272 160 W C 2.367 178.830 176.519 -0.092 0.000 1.224 160 W CA 0.975 58.300 57.345 -0.033 0.000 1.210 160 W CB -0.417 29.149 29.460 0.177 0.000 1.125 160 W HN -0.064 nan 8.180 nan 0.000 0.572 161 K N -0.346 120.102 120.400 0.080 0.000 1.980 161 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 161 K C 1.976 178.520 176.600 -0.093 0.000 1.043 161 K CA 1.564 57.890 56.287 0.065 0.000 0.938 161 K CB -1.246 31.300 32.500 0.076 0.000 0.724 161 K HN 0.141 nan 8.250 nan 0.000 0.438 162 C N 1.446 120.536 119.300 -0.351 0.000 2.349 162 C HA -0.194 4.266 4.460 -0.000 0.000 0.274 162 C C 2.831 177.488 174.990 -0.555 0.000 1.178 162 C CA 0.806 59.408 59.018 -0.693 0.000 1.769 162 C CB -1.123 25.710 27.740 -1.512 0.000 2.047 162 C HN 0.450 nan 8.230 nan 0.000 0.448 163 L N -0.305 120.597 121.223 -0.536 0.000 2.085 163 L HA -0.253 4.087 4.340 -0.000 0.000 0.218 163 L C 2.204 178.997 176.870 -0.128 0.000 1.080 163 L CA 2.470 57.139 54.840 -0.284 0.000 0.776 163 L CB -0.594 41.219 42.059 -0.410 0.000 0.891 163 L HN 0.480 nan 8.230 nan 0.000 0.437 164 F N 0.166 119.990 119.950 -0.210 0.000 2.147 164 F HA -0.136 4.391 4.527 -0.000 0.000 0.291 164 F C 2.271 177.995 175.800 -0.126 0.000 1.093 164 F CA 1.608 59.528 58.000 -0.135 0.000 1.263 164 F CB -0.373 38.586 39.000 -0.069 0.000 1.036 164 F HN 0.147 nan 8.300 nan 0.000 0.481 165 M N -0.067 119.286 119.600 -0.412 0.000 2.619 165 M HA 0.128 4.608 4.480 -0.000 0.000 0.251 165 M C 1.641 177.742 176.300 -0.331 0.000 1.106 165 M CA 1.274 56.274 55.300 -0.500 0.000 1.086 165 M CB -0.751 31.677 32.600 -0.287 0.000 1.465 165 M HN 0.237 nan 8.290 nan 0.000 0.506 166 S N 0.002 115.540 115.700 -0.270 0.000 2.603 166 S HA 0.352 4.822 4.470 -0.000 0.000 0.220 166 S C 1.691 176.195 174.600 -0.159 0.000 0.967 166 S CA 0.343 58.445 58.200 -0.163 0.000 0.920 166 S CB -0.590 62.585 63.200 -0.043 0.000 0.773 166 S HN 0.833 nan 8.310 nan 0.000 0.529 167 G N 1.143 109.807 108.800 -0.227 0.000 2.184 167 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.264 167 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.264 167 G C 0.623 175.446 174.900 -0.128 0.000 0.975 167 G CA 0.513 45.507 45.100 -0.177 0.000 0.642 167 G HN 0.543 nan 8.290 nan 0.000 0.536 168 L N 0.995 122.140 121.223 -0.130 0.000 2.275 168 L HA 0.152 4.492 4.340 -0.000 0.000 0.215 168 L C 1.720 178.415 176.870 -0.291 0.000 1.119 168 L CA 1.406 56.157 54.840 -0.148 0.000 0.790 168 L CB -0.237 41.751 42.059 -0.118 0.000 0.919 168 L HN 0.558 nan 8.230 nan 0.000 0.443 169 S N -1.873 113.654 115.700 -0.289 0.000 2.677 169 S HA 0.326 4.796 4.470 -0.000 0.000 0.304 169 S C 0.369 174.973 174.600 0.006 0.000 1.108 169 S CA -0.767 57.174 58.200 -0.431 0.000 0.944 169 S CB 1.772 64.719 63.200 -0.422 0.000 1.127 169 S HN 0.145 nan 8.310 nan 0.000 0.511 170 E N -0.068 120.213 120.200 0.136 0.000 2.526 170 E HA 0.197 4.547 4.350 -0.000 0.000 0.208 170 E C 0.235 177.025 176.600 0.316 0.000 0.997 170 E CA -0.102 56.436 56.400 0.229 0.000 0.961 170 E CB -0.051 29.759 29.700 0.184 0.000 1.030 170 E HN 0.661 nan 8.360 nan 0.000 0.483 171 V N -1.016 119.041 119.914 0.239 0.000 3.078 171 V HA 0.577 4.697 4.120 -0.000 0.000 0.311 171 V C -0.796 175.107 176.094 -0.317 0.000 1.138 171 V CA -1.372 60.900 62.300 -0.047 0.000 1.007 171 V CB 1.735 33.540 31.823 -0.031 0.000 1.045 171 V HN 0.027 nan 8.190 nan 0.000 0.432 172 Q N 1.939 121.147 119.800 -0.986 0.000 2.294 172 Q HA 0.717 5.057 4.340 -0.000 0.000 0.257 172 Q C -1.118 174.715 176.000 -0.279 0.000 0.955 172 Q CA 0.117 55.453 55.803 -0.778 0.000 0.936 172 Q CB 0.915 29.027 28.738 -1.043 0.000 1.188 172 Q HN 0.783 nan 8.270 nan 0.000 0.420 173 L N 2.774 123.967 121.223 -0.048 0.000 2.305 173 L HA 0.736 5.076 4.340 -0.000 0.000 0.261 173 L C -0.244 176.540 176.870 -0.143 0.000 1.100 173 L CA -1.175 53.622 54.840 -0.071 0.000 1.073 173 L CB 1.059 43.130 42.059 0.020 0.000 1.656 173 L HN 0.872 nan 8.230 nan 0.000 0.536 174 N N -3.088 115.245 118.700 -0.612 0.000 3.277 174 N HA 0.137 4.877 4.740 -0.000 0.000 0.278 174 N C 0.217 174.648 175.510 -1.800 0.000 1.544 174 N CA -0.494 51.843 53.050 -1.188 0.000 0.869 174 N CB -0.006 38.137 38.487 -0.574 0.000 1.584 174 N HN 0.655 nan 8.380 nan 0.000 0.564 175 H N -0.731 117.538 119.070 -1.334 0.000 2.557 175 H HA 0.016 4.572 4.556 -0.000 0.000 0.287 175 H C 0.338 175.360 175.328 -0.511 0.000 1.043 175 H CA 1.094 56.732 56.048 -0.684 0.000 1.226 175 H CB -0.228 29.433 29.762 -0.169 0.000 1.361 175 H HN 0.500 nan 8.280 nan 0.000 0.592 176 M N 0.857 119.872 119.600 -0.974 0.000 2.371 176 M HA 0.058 4.538 4.480 -0.000 0.000 0.246 176 M C 0.169 176.293 176.300 -0.294 0.000 1.103 176 M CA 0.186 55.024 55.300 -0.770 0.000 1.010 176 M CB 0.505 32.621 32.600 -0.808 0.000 1.457 176 M HN 0.193 nan 8.290 nan 0.000 0.486 177 D N 0.581 120.770 120.400 -0.353 0.000 2.398 177 D HA -0.054 4.586 4.640 -0.000 0.000 0.210 177 D C 1.233 177.531 176.300 -0.004 0.000 1.094 177 D CA 0.289 54.168 54.000 -0.202 0.000 0.839 177 D CB 0.130 40.846 40.800 -0.140 0.000 0.963 177 D HN 0.413 nan 8.370 nan 0.000 0.506 178 D N 2.465 122.949 120.400 0.140 0.000 2.133 178 D HA -0.275 4.365 4.640 -0.000 0.000 0.192 178 D C 1.715 178.245 176.300 0.384 0.000 1.001 178 D CA 1.341 55.581 54.000 0.400 0.000 0.844 178 D CB -0.985 39.980 40.800 0.276 0.000 0.944 178 D HN 0.419 nan 8.370 nan 0.000 0.447 179 H N 0.153 119.376 119.070 0.254 0.000 2.567 179 H HA 0.052 4.608 4.556 -0.000 0.000 0.276 179 H C 1.042 176.482 175.328 0.187 0.000 1.016 179 H CA 1.461 57.631 56.048 0.203 0.000 1.186 179 H CB -0.781 29.060 29.762 0.132 0.000 1.351 179 H HN 0.372 nan 8.280 nan 0.000 0.605 180 T N -2.486 111.954 114.554 -0.190 0.000 3.040 180 T HA 0.106 4.455 4.350 -0.000 0.000 0.250 180 T C 1.812 176.566 174.700 0.090 0.000 1.058 180 T CA -0.288 61.746 62.100 -0.111 0.000 0.988 180 T CB -0.190 68.557 68.868 -0.203 0.000 0.993 180 T HN 0.066 nan 8.240 nan 0.000 0.519 181 L N 1.714 123.098 121.223 0.268 0.000 2.093 181 L HA 0.224 4.564 4.340 -0.000 0.000 0.208 181 L C -0.938 176.048 176.870 0.194 0.000 1.085 181 L CA 1.050 56.107 54.840 0.362 0.000 0.755 181 L CB -1.255 41.154 42.059 0.583 0.000 0.904 181 L HN 0.188 nan 8.230 nan 0.000 0.435 182 P HA -0.121 nan 4.420 nan 0.000 0.209 182 P C 1.494 178.812 177.300 0.031 0.000 1.053 182 P CA 1.624 64.759 63.100 0.058 0.000 0.855 182 P CB -0.369 31.357 31.700 0.045 0.000 0.566 183 G N -0.664 108.147 108.800 0.018 0.000 2.743 183 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.222 183 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.222 183 G C 1.482 176.336 174.900 -0.076 0.000 1.085 183 G CA 1.662 46.755 45.100 -0.012 0.000 0.716 183 G HN 0.389 nan 8.290 nan 0.000 0.604 184 K N -1.539 118.773 120.400 -0.147 0.000 2.329 184 K HA 0.199 4.519 4.320 -0.000 0.000 0.198 184 K C 0.905 177.180 176.600 -0.542 0.000 1.085 184 K CA 0.134 56.194 56.287 -0.379 0.000 0.961 184 K CB 0.286 32.485 32.500 -0.501 0.000 0.971 184 K HN 0.290 nan 8.250 nan 0.000 0.502 185 Y N -0.081 120.247 120.300 0.047 0.000 2.675 185 Y HA 0.353 4.903 4.550 -0.000 0.000 0.248 185 Y C 0.483 176.388 175.900 0.009 0.000 1.161 185 Y CA -0.554 57.567 58.100 0.035 0.000 1.203 185 Y CB 1.138 39.632 38.460 0.056 0.000 1.262 185 Y HN 0.202 nan 8.280 nan 0.000 0.544 186 G N 1.991 110.844 108.800 0.089 0.000 2.421 186 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.300 186 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.300 186 G C -0.072 174.842 174.900 0.023 0.000 0.974 186 G CA 0.593 45.720 45.100 0.046 0.000 1.062 186 G HN 0.389 nan 8.290 nan 0.000 0.514 187 I N -0.496 120.094 120.570 0.032 0.000 2.603 187 I HA 0.770 4.940 4.170 -0.000 0.000 0.300 187 I C 0.765 176.779 176.117 -0.172 0.000 1.017 187 I CA -0.573 60.668 61.300 -0.098 0.000 1.098 187 I CB 2.218 40.162 38.000 -0.094 0.000 1.279 187 I HN 0.243 nan 8.210 nan 0.000 0.437 188 G N 3.165 111.742 108.800 -0.372 0.000 2.733 188 G HA2 0.796 4.756 3.960 -0.000 0.000 0.288 188 G HA3 0.796 4.756 3.960 -0.000 0.000 0.288 188 G C -1.766 172.769 174.900 -0.609 0.000 1.373 188 G CA -0.388 44.520 45.100 -0.321 0.000 0.895 188 G HN 0.340 nan 8.290 nan 0.000 0.479 189 F N -1.034 118.767 119.950 -0.249 0.000 2.603 189 F HA 0.860 5.387 4.527 -0.000 0.000 0.317 189 F C 0.501 176.105 175.800 -0.327 0.000 1.066 189 F CA -0.511 57.252 58.000 -0.395 0.000 0.941 189 F CB 2.911 41.362 39.000 -0.914 0.000 1.291 189 F HN 0.727 nan 8.300 nan 0.000 0.472 190 T N 0.487 115.012 114.554 -0.049 0.000 2.648 190 T HA 0.397 4.747 4.350 -0.000 0.000 0.300 190 T C -2.142 172.578 174.700 0.033 0.000 1.751 190 T CA -0.832 61.276 62.100 0.013 0.000 0.959 190 T CB 1.163 70.011 68.868 -0.033 0.000 1.888 190 T HN 0.635 nan 8.240 nan 0.000 0.480 191 N N 0.432 119.153 118.700 0.034 0.000 2.525 191 N HA 0.365 5.105 4.740 -0.000 0.000 0.270 191 N C 0.557 176.081 175.510 0.024 0.000 1.321 191 N CA -0.640 52.428 53.050 0.030 0.000 0.797 191 N CB 1.892 40.400 38.487 0.035 0.000 1.529 191 N HN 0.706 nan 8.380 nan 0.000 0.491 192 M N 0.614 120.246 119.600 0.053 0.000 2.081 192 M HA 0.055 4.535 4.480 -0.000 0.000 0.261 192 M C 0.015 176.345 176.300 0.049 0.000 1.075 192 M CA 1.682 57.041 55.300 0.097 0.000 1.133 192 M CB 0.196 32.928 32.600 0.221 0.000 1.330 192 M HN 0.312 nan 8.290 nan 0.000 0.414 193 V N 0.560 120.461 119.914 -0.022 0.000 2.966 193 V HA 0.204 4.324 4.120 -0.000 0.000 0.317 193 V C 0.730 176.777 176.094 -0.079 0.000 1.070 193 V CA -0.411 61.825 62.300 -0.107 0.000 1.008 193 V CB 1.548 33.194 31.823 -0.293 0.000 1.070 193 V HN 0.513 nan 8.190 nan 0.000 0.457 194 E N 1.164 121.317 120.200 -0.078 0.000 2.467 194 E HA 0.134 4.483 4.350 -0.000 0.000 0.213 194 E C 1.070 177.632 176.600 -0.063 0.000 0.823 194 E CA -0.444 55.923 56.400 -0.055 0.000 1.233 194 E CB 0.558 30.237 29.700 -0.035 0.000 1.233 194 E HN 0.594 nan 8.360 nan 0.000 0.585 195 R N 1.592 122.049 120.500 -0.072 0.000 2.619 195 R HA -0.005 4.335 4.340 -0.000 0.000 0.268 195 R C -0.677 175.584 176.300 -0.065 0.000 0.990 195 R CA 0.751 56.812 56.100 -0.065 0.000 1.092 195 R CB 0.463 30.720 30.300 -0.072 0.000 0.935 195 R HN -0.118 nan 8.270 nan 0.000 0.415 196 T N 4.034 118.557 114.554 -0.052 0.000 2.794 196 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 196 T C -0.200 174.478 174.700 -0.036 0.000 0.949 196 T CA -0.036 62.038 62.100 -0.044 0.000 1.101 196 T CB 1.045 69.891 68.868 -0.036 0.000 0.905 196 T HN 0.766 nan 8.240 nan 0.000 0.516 197 T N 1.091 115.626 114.554 -0.032 0.000 2.843 197 T HA 0.466 4.816 4.350 -0.000 0.000 0.302 197 T C -2.417 172.278 174.700 -0.007 0.000 1.232 197 T CA -1.969 60.120 62.100 -0.020 0.000 1.009 197 T CB 1.557 70.412 68.868 -0.022 0.000 1.254 197 T HN 0.053 nan 8.240 nan 0.000 0.504 198 P HA -0.088 nan 4.420 nan 0.000 0.218 198 P C 1.249 178.560 177.300 0.019 0.000 1.165 198 P CA 2.025 65.131 63.100 0.009 0.000 0.922 198 P CB -0.486 31.222 31.700 0.013 0.000 0.794 199 G N -2.909 105.911 108.800 0.033 0.000 2.514 199 G HA2 0.335 4.295 3.960 -0.000 0.000 0.245 199 G HA3 0.335 4.295 3.960 -0.000 0.000 0.245 199 G C 0.791 175.714 174.900 0.039 0.000 1.488 199 G CA 0.836 45.959 45.100 0.038 0.000 1.063 199 G HN 0.360 nan 8.290 nan 0.000 0.557 200 S N -2.662 113.071 115.700 0.056 0.000 6.924 200 S HA -0.083 4.387 4.470 -0.000 0.000 0.057 200 S C 1.173 175.854 174.600 0.135 0.000 1.385 200 S CA 0.799 59.055 58.200 0.093 0.000 1.160 200 S CB -1.230 62.033 63.200 0.105 0.000 1.302 200 S HN 0.443 nan 8.310 nan 0.000 0.521 201 K N 1.924 122.391 120.400 0.111 0.000 2.668 201 K HA 0.102 4.422 4.320 -0.000 0.000 0.204 201 K C -0.219 176.440 176.600 0.099 0.000 1.016 201 K CA 1.109 57.464 56.287 0.114 0.000 1.131 201 K CB -0.284 32.266 32.500 0.085 0.000 0.891 201 K HN 0.629 nan 8.250 nan 0.000 0.499 202 D N -0.824 119.628 120.400 0.087 0.000 2.539 202 D HA 0.046 4.686 4.640 -0.000 0.000 0.232 202 D C -0.092 176.229 176.300 0.034 0.000 1.256 202 D CA -0.411 53.623 54.000 0.057 0.000 0.810 202 D CB -0.144 40.677 40.800 0.034 0.000 1.090 202 D HN -0.032 nan 8.370 nan 0.000 0.519 203 L N 1.821 123.063 121.223 0.032 0.000 2.410 203 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 203 L C 1.132 178.038 176.870 0.060 0.000 1.144 203 L CA -0.314 54.484 54.840 -0.070 0.000 0.863 203 L CB 0.897 42.724 42.059 -0.386 0.000 1.140 203 L HN 0.102 nan 8.230 nan 0.000 0.463 204 S N 2.147 117.860 115.700 0.022 0.000 2.580 204 S HA -0.014 4.455 4.470 -0.000 0.000 0.261 204 S C 1.420 176.129 174.600 0.182 0.000 1.366 204 S CA -0.029 58.218 58.200 0.079 0.000 0.996 204 S CB 0.894 64.114 63.200 0.034 0.000 0.902 204 S HN 0.753 nan 8.310 nan 0.000 0.566 205 S N 3.206 118.991 115.700 0.142 0.000 2.363 205 S HA -0.184 4.286 4.470 -0.000 0.000 0.218 205 S C 1.716 176.413 174.600 0.161 0.000 1.035 205 S CA 1.290 59.579 58.200 0.149 0.000 1.043 205 S CB -1.095 62.153 63.200 0.080 0.000 0.986 205 S HN 0.870 nan 8.310 nan 0.000 0.423 206 K N 1.129 121.586 120.400 0.096 0.000 2.200 206 K HA -0.322 3.998 4.320 -0.000 0.000 0.232 206 K C 1.867 178.522 176.600 0.092 0.000 0.841 206 K CA 2.250 58.581 56.287 0.073 0.000 1.002 206 K CB -0.644 31.880 32.500 0.040 0.000 0.576 206 K HN 0.497 nan 8.250 nan 0.000 0.748 207 E N -0.793 119.433 120.200 0.043 0.000 2.755 207 E HA -0.357 3.993 4.350 -0.000 0.000 0.241 207 E C 1.832 178.442 176.600 0.015 0.000 0.977 207 E CA 2.651 59.044 56.400 -0.011 0.000 1.398 207 E CB -0.941 28.703 29.700 -0.093 0.000 1.343 207 E HN 0.450 nan 8.360 nan 0.000 0.482 208 F N 0.492 120.457 119.950 0.027 0.000 2.063 208 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 208 F C 2.965 178.781 175.800 0.027 0.000 1.105 208 F CA 2.126 60.149 58.000 0.039 0.000 1.215 208 F CB -0.284 38.741 39.000 0.042 0.000 0.972 208 F HN 0.045 nan 8.300 nan 0.000 0.483 209 R N 0.350 120.985 120.500 0.226 0.000 2.113 209 R HA -0.221 4.119 4.340 -0.000 0.000 0.231 209 R C 2.067 178.406 176.300 0.064 0.000 1.129 209 R CA 2.209 58.366 56.100 0.095 0.000 0.915 209 R CB -0.795 29.532 30.300 0.045 0.000 0.837 209 R HN 0.395 nan 8.270 nan 0.000 0.430 210 E N -0.272 119.956 120.200 0.047 0.000 2.233 210 E HA -0.202 4.147 4.350 -0.000 0.000 0.199 210 E C 2.029 178.649 176.600 0.032 0.000 1.004 210 E CA 1.093 57.507 56.400 0.023 0.000 0.819 210 E CB -0.359 29.348 29.700 0.012 0.000 0.738 210 E HN 0.571 nan 8.360 nan 0.000 0.478 211 G N 1.488 110.320 108.800 0.054 0.000 2.446 211 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 211 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 211 G C 1.630 176.588 174.900 0.097 0.000 1.168 211 G CA 0.810 45.946 45.100 0.060 0.000 0.771 211 G HN 0.401 nan 8.290 nan 0.000 0.551 212 G N 0.079 108.954 108.800 0.126 0.000 2.408 212 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 212 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 212 G C 1.759 176.686 174.900 0.044 0.000 1.150 212 G CA 0.994 46.179 45.100 0.140 0.000 0.776 212 G HN 0.462 nan 8.290 nan 0.000 0.542 213 R N 0.438 120.936 120.500 -0.003 0.000 2.080 213 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 213 R C 2.491 178.800 176.300 0.016 0.000 1.137 213 R CA 1.746 57.834 56.100 -0.020 0.000 0.943 213 R CB -0.427 29.858 30.300 -0.025 0.000 0.846 213 R HN 0.390 nan 8.270 nan 0.000 0.431 214 I N 1.247 121.835 120.570 0.030 0.000 2.226 214 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 214 I C 1.950 178.103 176.117 0.060 0.000 1.100 214 I CA 1.536 62.858 61.300 0.037 0.000 1.374 214 I CB -0.923 37.094 38.000 0.029 0.000 1.057 214 I HN 0.332 nan 8.210 nan 0.000 0.413 215 L N 1.072 122.351 121.223 0.093 0.000 2.093 215 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 215 L C 2.437 179.393 176.870 0.144 0.000 1.085 215 L CA 1.627 56.536 54.840 0.116 0.000 0.755 215 L CB -1.016 41.141 42.059 0.162 0.000 0.904 215 L HN 0.077 nan 8.230 nan 0.000 0.435 216 V N -0.147 119.865 119.914 0.164 0.000 2.261 216 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 216 V C 2.649 178.798 176.094 0.091 0.000 1.047 216 V CA 2.192 64.585 62.300 0.155 0.000 1.015 216 V CB -0.593 31.264 31.823 0.057 0.000 0.642 216 V HN 0.580 nan 8.190 nan 0.000 0.446 217 Q N -0.482 119.350 119.800 0.052 0.000 2.096 217 Q HA -0.318 4.022 4.340 -0.000 0.000 0.208 217 Q C 2.383 178.397 176.000 0.023 0.000 0.993 217 Q CA 2.139 57.958 55.803 0.027 0.000 0.862 217 Q CB -0.269 28.477 28.738 0.014 0.000 0.915 217 Q HN 0.579 nan 8.270 nan 0.000 0.416 218 K N 0.331 120.761 120.400 0.050 0.000 2.044 218 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 218 K C 2.078 178.740 176.600 0.103 0.000 1.049 218 K CA 1.278 57.616 56.287 0.085 0.000 0.927 218 K CB -0.176 32.401 32.500 0.129 0.000 0.713 218 K HN 0.188 nan 8.250 nan 0.000 0.443 219 L N 1.132 122.412 121.223 0.095 0.000 2.141 219 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 219 L C 2.404 179.323 176.870 0.081 0.000 1.094 219 L CA 1.105 56.003 54.840 0.097 0.000 0.763 219 L CB -0.496 41.621 42.059 0.096 0.000 0.908 219 L HN 0.304 nan 8.230 nan 0.000 0.437 220 Q N 0.317 120.154 119.800 0.062 0.000 2.297 220 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 220 Q C 1.916 177.911 176.000 -0.007 0.000 0.962 220 Q CA 0.942 56.771 55.803 0.044 0.000 0.879 220 Q CB -0.185 28.578 28.738 0.042 0.000 0.947 220 Q HN 0.445 nan 8.270 nan 0.000 0.462 221 K N 0.714 121.063 120.400 -0.084 0.000 2.025 221 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 221 K C 1.166 177.541 176.600 -0.375 0.000 1.049 221 K CA 1.283 57.408 56.287 -0.270 0.000 0.933 221 K CB 0.016 32.217 32.500 -0.498 0.000 0.714 221 K HN 0.209 nan 8.250 nan 0.000 0.438 222 Y N 0.095 120.302 120.300 -0.155 0.000 2.524 222 Y HA 0.188 4.738 4.550 -0.000 0.000 0.270 222 Y C -0.010 175.841 175.900 -0.083 0.000 1.094 222 Y CA -0.181 57.736 58.100 -0.305 0.000 1.276 222 Y CB 0.633 38.888 38.460 -0.342 0.000 1.130 222 Y HN 0.058 nan 8.280 nan 0.000 0.536 223 Q N 1.085 120.956 119.800 0.120 0.000 2.454 223 Q HA -0.172 4.168 4.340 -0.000 0.000 0.341 223 Q C -2.646 173.414 176.000 0.100 0.000 1.437 223 Q CA -0.318 55.553 55.803 0.112 0.000 0.935 223 Q CB -1.275 27.537 28.738 0.123 0.000 1.164 223 Q HN 0.275 nan 8.270 nan 0.000 0.373 224 P HA -0.032 nan 4.420 nan 0.000 0.275 224 P C 0.344 177.667 177.300 0.038 0.000 1.228 224 P CA 0.070 63.191 63.100 0.034 0.000 0.786 224 P CB 0.677 32.368 31.700 -0.014 0.000 0.927 225 R N 1.591 122.108 120.500 0.029 0.000 2.159 225 R HA -0.135 4.205 4.340 -0.000 0.000 0.249 225 R C 0.779 177.092 176.300 0.022 0.000 1.136 225 R CA 1.580 57.694 56.100 0.024 0.000 0.951 225 R CB -0.578 29.726 30.300 0.006 0.000 0.876 225 R HN 0.549 nan 8.270 nan 0.000 0.440 226 I N -1.768 118.802 120.570 -0.001 0.000 2.769 226 I HA 0.376 4.546 4.170 -0.000 0.000 0.298 226 I C -0.945 175.171 176.117 -0.001 0.000 1.128 226 I CA -1.086 60.222 61.300 0.014 0.000 1.031 226 I CB 2.314 40.301 38.000 -0.023 0.000 1.235 226 I HN -0.085 nan 8.210 nan 0.000 0.423 227 A N 4.789 127.639 122.820 0.051 0.000 2.582 227 A HA 0.595 4.915 4.320 -0.000 0.000 0.336 227 A C -0.347 177.272 177.584 0.059 0.000 1.445 227 A CA -0.459 51.571 52.037 -0.012 0.000 0.997 227 A CB 0.019 19.037 19.000 0.029 0.000 1.148 227 A HN 0.453 nan 8.150 nan 0.000 0.514 228 V N 3.349 123.257 119.914 -0.010 0.000 2.479 228 V HA 0.097 4.217 4.120 -0.000 0.000 0.281 228 V C -0.379 175.728 176.094 0.022 0.000 1.031 228 V CA 0.354 62.718 62.300 0.106 0.000 1.038 228 V CB -0.460 31.389 31.823 0.042 0.000 0.981 228 V HN 0.598 nan 8.190 nan 0.000 0.478 229 F N 3.807 123.738 119.950 -0.032 0.000 2.421 229 F HA 0.294 4.821 4.527 -0.000 0.000 0.358 229 F C 0.941 176.721 175.800 -0.034 0.000 1.115 229 F CA -0.939 57.048 58.000 -0.021 0.000 1.160 229 F CB 0.216 39.235 39.000 0.032 0.000 1.123 229 F HN 0.408 nan 8.300 nan 0.000 0.508 230 N N 3.326 122.092 118.700 0.109 0.000 2.400 230 N HA 0.327 5.066 4.740 -0.000 0.000 0.278 230 N C 0.236 175.810 175.510 0.108 0.000 1.247 230 N CA 0.823 53.912 53.050 0.065 0.000 0.970 230 N CB 0.012 38.526 38.487 0.045 0.000 1.312 230 N HN 0.898 nan 8.380 nan 0.000 0.488 231 G N 2.504 111.345 108.800 0.067 0.000 2.629 231 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 231 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 231 G C 0.498 175.492 174.900 0.157 0.000 1.232 231 G CA -0.537 44.620 45.100 0.096 0.000 0.803 231 G HN 0.468 nan 8.290 nan 0.000 0.638 232 K N -0.045 120.456 120.400 0.168 0.000 1.968 232 K HA -0.108 4.212 4.320 -0.000 0.000 0.215 232 K C 3.061 179.727 176.600 0.111 0.000 1.040 232 K CA 2.211 58.572 56.287 0.124 0.000 0.959 232 K CB -0.743 31.807 32.500 0.084 0.000 0.740 232 K HN 1.142 nan 8.250 nan 0.000 0.443 233 C N 2.061 121.404 119.300 0.072 0.000 2.398 233 C HA -0.129 4.331 4.460 -0.000 0.000 0.282 233 C C 2.642 177.604 174.990 -0.047 0.000 1.275 233 C CA 0.539 59.547 59.018 -0.017 0.000 1.797 233 C CB -1.769 25.939 27.740 -0.053 0.000 1.991 233 C HN 0.534 nan 8.230 nan 0.000 0.505 234 I N -0.815 119.822 120.570 0.111 0.000 2.060 234 I HA -0.145 4.025 4.170 -0.000 0.000 0.233 234 I C 2.729 178.980 176.117 0.223 0.000 1.054 234 I CA 2.198 63.630 61.300 0.221 0.000 1.318 234 I CB -1.506 36.736 38.000 0.404 0.000 1.054 234 I HN 0.287 nan 8.210 nan 0.000 0.395 235 Y N 1.727 122.091 120.300 0.108 0.000 2.040 235 Y HA -0.390 4.160 4.550 -0.000 0.000 0.275 235 Y C 2.758 178.630 175.900 -0.047 0.000 1.171 235 Y CA 2.570 60.535 58.100 -0.224 0.000 1.123 235 Y CB -0.477 37.625 38.460 -0.596 0.000 0.963 235 Y HN 0.322 nan 8.280 nan 0.000 0.493 236 E N -0.449 119.839 120.200 0.147 0.000 2.172 236 E HA -0.323 4.027 4.350 -0.000 0.000 0.213 236 E C 1.868 178.439 176.600 -0.048 0.000 1.051 236 E CA 2.391 58.822 56.400 0.051 0.000 0.860 236 E CB -0.389 29.314 29.700 0.005 0.000 0.755 236 E HN 0.563 nan 8.360 nan 0.000 0.462 237 I N -0.855 119.664 120.570 -0.085 0.000 2.494 237 I HA -0.075 4.095 4.170 -0.000 0.000 0.250 237 I C 1.800 177.872 176.117 -0.075 0.000 1.112 237 I CA 0.351 61.576 61.300 -0.126 0.000 1.438 237 I CB -0.243 37.581 38.000 -0.294 0.000 1.111 237 I HN 0.168 nan 8.210 nan 0.000 0.431 238 F N 0.828 120.662 119.950 -0.193 0.000 2.065 238 F HA -0.367 4.160 4.527 -0.000 0.000 0.298 238 F C 2.868 178.432 175.800 -0.393 0.000 1.112 238 F CA 2.141 60.008 58.000 -0.222 0.000 1.212 238 F CB -0.564 38.344 39.000 -0.154 0.000 0.975 238 F HN 0.097 nan 8.300 nan 0.000 0.476 239 S N 0.117 115.610 115.700 -0.345 0.000 2.370 239 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 239 S C 2.328 176.854 174.600 -0.123 0.000 1.033 239 S CA 1.455 59.528 58.200 -0.211 0.000 1.011 239 S CB -0.599 62.485 63.200 -0.192 0.000 0.852 239 S HN 0.381 nan 8.310 nan 0.000 0.457 240 K N 0.878 121.204 120.400 -0.123 0.000 2.032 240 K HA -0.114 4.205 4.320 -0.000 0.000 0.209 240 K C 2.153 178.680 176.600 -0.123 0.000 1.048 240 K CA 1.971 58.209 56.287 -0.082 0.000 0.927 240 K CB -0.640 31.816 32.500 -0.074 0.000 0.712 240 K HN 0.479 nan 8.250 nan 0.000 0.441 241 E N 0.023 120.106 120.200 -0.196 0.000 2.004 241 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 241 E C 2.049 178.438 176.600 -0.351 0.000 0.987 241 E CA 1.477 57.735 56.400 -0.237 0.000 0.822 241 E CB -0.397 29.169 29.700 -0.224 0.000 0.779 241 E HN -0.014 nan 8.360 nan 0.000 0.458 242 V N 0.111 119.632 119.914 -0.656 0.000 2.255 242 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 242 V C 2.104 177.863 176.094 -0.558 0.000 1.051 242 V CA 2.145 63.953 62.300 -0.821 0.000 1.018 242 V CB -0.561 30.305 31.823 -1.594 0.000 0.641 242 V HN 0.293 nan 8.190 nan 0.000 0.445 243 F N -0.194 119.607 119.950 -0.249 0.000 2.749 243 F HA 0.421 4.948 4.527 -0.000 0.000 0.300 243 F C 1.868 177.574 175.800 -0.156 0.000 1.103 243 F CA 0.570 58.456 58.000 -0.190 0.000 1.342 243 F CB 0.136 39.036 39.000 -0.167 0.000 1.098 243 F HN 0.301 nan 8.300 nan 0.000 0.586 244 G N 1.075 109.880 108.800 0.008 0.000 2.148 244 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 244 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 244 G C -0.088 174.826 174.900 0.023 0.000 0.981 244 G CA 0.224 45.321 45.100 -0.005 0.000 0.670 244 G HN 0.310 nan 8.290 nan 0.000 0.528 245 V N -1.771 118.186 119.914 0.071 0.000 2.378 245 V HA 0.665 4.784 4.120 -0.000 0.000 0.288 245 V C 0.451 176.581 176.094 0.059 0.000 1.016 245 V CA -1.333 61.011 62.300 0.073 0.000 0.840 245 V CB 1.580 33.466 31.823 0.106 0.000 0.994 245 V HN 0.367 nan 8.190 nan 0.000 0.431 246 K N 4.025 124.441 120.400 0.026 0.000 2.315 246 K HA 0.267 4.587 4.320 -0.000 0.000 0.281 246 K C -0.132 176.484 176.600 0.026 0.000 1.086 246 K CA -0.101 56.195 56.287 0.015 0.000 1.042 246 K CB 0.703 33.203 32.500 -0.001 0.000 0.949 246 K HN 0.877 nan 8.250 nan 0.000 0.450 247 V N 4.331 124.266 119.914 0.036 0.000 2.555 247 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 247 V C -0.203 175.889 176.094 -0.003 0.000 1.044 247 V CA -0.468 61.851 62.300 0.032 0.000 1.026 247 V CB 0.855 32.713 31.823 0.058 0.000 0.981 247 V HN 0.788 nan 8.190 nan 0.000 0.480 248 K N 5.308 125.701 120.400 -0.011 0.000 2.237 248 K HA 0.270 4.590 4.320 -0.000 0.000 0.270 248 K C 0.525 177.097 176.600 -0.046 0.000 1.015 248 K CA 0.717 56.989 56.287 -0.025 0.000 0.949 248 K CB -0.009 32.478 32.500 -0.022 0.000 0.976 248 K HN 0.920 nan 8.250 nan 0.000 0.472 249 N N 1.806 120.475 118.700 -0.052 0.000 2.691 249 N HA -0.247 4.492 4.740 -0.000 0.000 0.277 249 N C -0.923 174.514 175.510 -0.122 0.000 1.029 249 N CA 0.005 53.008 53.050 -0.077 0.000 0.798 249 N CB -0.585 37.865 38.487 -0.062 0.000 0.922 249 N HN 0.310 nan 8.380 nan 0.000 0.562 250 L N 0.932 122.063 121.223 -0.152 0.000 2.490 250 L HA 0.128 4.468 4.340 -0.000 0.000 0.274 250 L C 0.617 177.282 176.870 -0.341 0.000 1.201 250 L CA 0.655 55.361 54.840 -0.222 0.000 0.869 250 L CB 0.614 42.535 42.059 -0.229 0.000 1.123 250 L HN 0.206 nan 8.230 nan 0.000 0.484 251 E N 2.834 122.838 120.200 -0.328 0.000 2.222 251 E HA 0.403 4.752 4.350 -0.000 0.000 0.272 251 E C -0.883 175.415 176.600 -0.503 0.000 0.982 251 E CA -0.306 55.870 56.400 -0.373 0.000 0.842 251 E CB 0.736 30.340 29.700 -0.161 0.000 1.144 251 E HN 0.317 nan 8.360 nan 0.000 0.397 252 F N 1.381 121.214 119.950 -0.196 0.000 2.553 252 F HA 0.429 4.955 4.527 -0.000 0.000 0.356 252 F C 1.477 177.095 175.800 -0.303 0.000 1.142 252 F CA 1.424 59.186 58.000 -0.397 0.000 1.322 252 F CB 0.434 38.991 39.000 -0.739 0.000 1.126 252 F HN 0.522 nan 8.300 nan 0.000 0.599 253 G N 1.181 109.763 108.800 -0.362 0.000 2.331 253 G HA2 0.074 4.034 3.960 -0.000 0.000 0.402 253 G HA3 0.074 4.034 3.960 -0.000 0.000 0.402 253 G C -1.431 173.291 174.900 -0.296 0.000 1.275 253 G CA -1.382 43.500 45.100 -0.364 0.000 1.003 253 G HN 0.649 nan 8.290 nan 0.000 0.500 254 L N 0.519 121.780 121.223 0.063 0.000 2.640 254 L HA 0.233 4.573 4.340 -0.000 0.000 0.300 254 L C 0.702 177.500 176.870 -0.119 0.000 1.259 254 L CA 1.008 55.880 54.840 0.054 0.000 0.879 254 L CB 0.262 42.370 42.059 0.082 0.000 1.125 254 L HN 0.652 nan 8.230 nan 0.000 0.507 255 Q N 4.782 124.488 119.800 -0.156 0.000 2.399 255 Q HA 0.406 4.746 4.340 -0.000 0.000 0.276 255 Q C -1.755 174.084 176.000 -0.268 0.000 1.098 255 Q CA -1.644 53.995 55.803 -0.273 0.000 0.827 255 Q CB 1.049 29.538 28.738 -0.414 0.000 1.386 255 Q HN 0.397 nan 8.270 nan 0.000 0.443 256 P HA -0.126 nan 4.420 nan 0.000 0.213 256 P C -0.142 176.934 177.300 -0.373 0.000 1.170 256 P CA 1.525 64.333 63.100 -0.485 0.000 0.898 256 P CB 0.070 31.240 31.700 -0.884 0.000 0.787 257 H N -0.169 118.757 119.070 -0.241 0.000 2.652 257 H HA 0.276 4.831 4.556 -0.000 0.000 0.349 257 H C 0.537 175.828 175.328 -0.062 0.000 1.099 257 H CA -0.328 55.528 56.048 -0.319 0.000 1.417 257 H CB 0.250 29.399 29.762 -1.022 0.000 1.457 257 H HN -0.042 nan 8.280 nan 0.000 0.568 258 K N 1.325 121.837 120.400 0.187 0.000 2.102 258 K HA 0.222 4.541 4.320 -0.000 0.000 0.244 258 K C 0.236 177.108 176.600 0.452 0.000 1.021 258 K CA -0.569 55.874 56.287 0.260 0.000 0.913 258 K CB 0.610 33.220 32.500 0.184 0.000 1.062 258 K HN 0.417 nan 8.250 nan 0.000 0.485 259 I N 4.245 125.054 120.570 0.399 0.000 2.517 259 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 259 I C -2.012 174.273 176.117 0.281 0.000 1.106 259 I CA -2.138 59.405 61.300 0.406 0.000 1.402 259 I CB 0.498 38.696 38.000 0.329 0.000 1.399 259 I HN 0.376 nan 8.210 nan 0.000 0.535 260 P HA -0.024 nan 4.420 nan 0.000 0.255 260 P C -0.016 177.355 177.300 0.119 0.000 1.173 260 P CA 0.678 63.879 63.100 0.169 0.000 0.780 260 P CB 0.064 31.818 31.700 0.090 0.000 0.758 261 D N 0.826 121.292 120.400 0.110 0.000 2.885 261 D HA -0.112 4.528 4.640 -0.000 0.000 0.228 261 D C -0.641 175.711 176.300 0.087 0.000 1.091 261 D CA 1.735 55.783 54.000 0.081 0.000 0.763 261 D CB -1.339 39.496 40.800 0.059 0.000 1.092 261 D HN 0.549 nan 8.370 nan 0.000 0.439 262 T N -3.159 111.459 114.554 0.105 0.000 2.830 262 T HA 0.507 4.856 4.350 -0.000 0.000 0.322 262 T C 0.070 174.835 174.700 0.109 0.000 1.501 262 T CA -0.790 61.371 62.100 0.103 0.000 1.036 262 T CB 1.642 70.580 68.868 0.116 0.000 1.379 262 T HN -0.192 nan 8.240 nan 0.000 0.493 263 E N 1.023 121.280 120.200 0.094 0.000 2.359 263 E HA 0.266 4.616 4.350 -0.000 0.000 0.187 263 E C 0.183 176.841 176.600 0.097 0.000 1.081 263 E CA 0.154 56.607 56.400 0.088 0.000 0.929 263 E CB -0.173 29.568 29.700 0.069 0.000 1.086 263 E HN 0.652 nan 8.360 nan 0.000 0.462 264 T N 0.705 115.332 114.554 0.121 0.000 2.780 264 T HA 0.324 4.674 4.350 -0.000 0.000 0.294 264 T C 0.376 175.172 174.700 0.159 0.000 0.949 264 T CA -0.332 61.844 62.100 0.127 0.000 1.074 264 T CB 0.427 69.376 68.868 0.135 0.000 0.910 264 T HN 0.060 nan 8.240 nan 0.000 0.501 265 L N 2.399 123.701 121.223 0.132 0.000 2.456 265 L HA 0.464 4.804 4.340 -0.000 0.000 0.257 265 L C -0.084 176.912 176.870 0.211 0.000 1.162 265 L CA -0.803 54.125 54.840 0.147 0.000 0.808 265 L CB 0.750 42.865 42.059 0.093 0.000 1.136 265 L HN 0.627 nan 8.230 nan 0.000 0.466 266 C N 1.036 120.468 119.300 0.220 0.000 2.319 266 C HA 0.363 4.823 4.460 -0.000 0.000 0.323 266 C C -0.524 174.545 174.990 0.130 0.000 1.277 266 C CA -0.769 58.410 59.018 0.269 0.000 1.517 266 C CB 0.232 28.159 27.740 0.310 0.000 2.206 266 C HN 0.540 nan 8.230 nan 0.000 0.486 267 Y N 3.276 123.598 120.300 0.038 0.000 2.464 267 Y HA 0.570 5.120 4.550 -0.000 0.000 0.326 267 Y C -0.072 175.795 175.900 -0.056 0.000 0.969 267 Y CA -0.362 57.708 58.100 -0.051 0.000 1.270 267 Y CB 0.492 38.931 38.460 -0.034 0.000 1.103 267 Y HN 0.574 nan 8.280 nan 0.000 0.491 268 V N 7.068 126.658 119.914 -0.541 0.000 3.185 268 V HA 0.256 4.376 4.120 -0.000 0.000 0.305 268 V C 0.037 175.796 176.094 -0.558 0.000 1.090 268 V CA 0.001 62.040 62.300 -0.435 0.000 1.107 268 V CB 1.362 32.929 31.823 -0.427 0.000 1.061 268 V HN 0.899 nan 8.190 nan 0.000 0.480 269 M N 4.364 123.792 119.600 -0.286 0.000 2.426 269 M HA 0.503 4.983 4.480 -0.000 0.000 0.289 269 M C -3.027 172.973 176.300 -0.500 0.000 1.168 269 M CA -1.242 53.767 55.300 -0.485 0.000 0.933 269 M CB 2.747 35.173 32.600 -0.289 0.000 1.750 269 M HN 0.328 nan 8.290 nan 0.000 0.494 270 P HA 0.240 nan 4.420 nan 0.000 0.282 270 P C -0.960 176.103 177.300 -0.395 0.000 1.249 270 P CA -0.280 62.240 63.100 -0.966 0.000 0.806 270 P CB 1.331 31.821 31.700 -2.017 0.000 0.984 271 S N 1.117 116.719 115.700 -0.163 0.000 2.561 271 S HA -0.017 4.453 4.470 -0.000 0.000 0.294 271 S C 1.390 175.989 174.600 -0.001 0.000 1.294 271 S CA 0.492 58.679 58.200 -0.022 0.000 1.055 271 S CB -0.268 62.962 63.200 0.049 0.000 0.819 271 S HN 0.544 nan 8.310 nan 0.000 0.503 272 S N 3.080 118.788 115.700 0.015 0.000 2.548 272 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 272 S C 0.832 175.397 174.600 -0.059 0.000 0.976 272 S CA 0.190 58.406 58.200 0.025 0.000 0.908 272 S CB -0.164 63.054 63.200 0.030 0.000 0.781 272 S HN 0.670 nan 8.310 nan 0.000 0.519 273 S N 1.094 116.796 115.700 0.004 0.000 2.554 273 S HA 0.337 4.807 4.470 -0.000 0.000 0.290 273 S C 0.976 175.552 174.600 -0.041 0.000 1.309 273 S CA 0.287 58.487 58.200 0.001 0.000 1.047 273 S CB 0.402 63.641 63.200 0.065 0.000 0.828 273 S HN 0.725 nan 8.310 nan 0.000 0.509 274 A N 4.079 126.860 122.820 -0.064 0.000 2.423 274 A HA 0.263 4.583 4.320 -0.000 0.000 0.246 274 A C 1.633 179.273 177.584 0.094 0.000 1.278 274 A CA 0.060 52.114 52.037 0.029 0.000 0.903 274 A CB -0.213 18.786 19.000 -0.002 0.000 0.997 274 A HN 0.876 nan 8.150 nan 0.000 0.510 275 R N -0.883 119.664 120.500 0.079 0.000 2.357 275 R HA -0.030 4.310 4.340 -0.000 0.000 0.202 275 R C 0.114 176.476 176.300 0.103 0.000 1.047 275 R CA 0.920 57.070 56.100 0.084 0.000 1.034 275 R CB -0.650 29.695 30.300 0.076 0.000 0.875 275 R HN 0.404 nan 8.270 nan 0.000 0.473 276 C N 0.190 119.570 119.300 0.133 0.000 2.264 276 C HA 0.639 5.099 4.460 -0.000 0.000 0.322 276 C C 1.454 176.552 174.990 0.180 0.000 1.210 276 C CA -0.679 58.437 59.018 0.164 0.000 1.539 276 C CB 0.355 28.210 27.740 0.192 0.000 2.167 276 C HN 0.603 nan 8.230 nan 0.000 0.463 277 A N 4.099 127.002 122.820 0.139 0.000 2.014 277 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 277 A C 2.041 179.674 177.584 0.082 0.000 1.163 277 A CA 1.210 53.308 52.037 0.102 0.000 0.652 277 A CB -0.134 18.908 19.000 0.070 0.000 0.808 277 A HN 0.942 nan 8.150 nan 0.000 0.449 278 Q N -1.710 118.153 119.800 0.106 0.000 2.246 278 Q HA 0.203 4.543 4.340 -0.000 0.000 0.202 278 Q C -0.846 174.982 176.000 -0.288 0.000 0.883 278 Q CA 0.065 55.839 55.803 -0.048 0.000 0.952 278 Q CB -0.259 28.460 28.738 -0.032 0.000 1.078 278 Q HN 0.539 nan 8.270 nan 0.000 0.493 279 F N 0.794 120.783 119.950 0.065 0.000 2.566 279 F HA 0.366 4.893 4.527 0.000 0.000 0.347 279 F C -1.826 173.996 175.800 0.037 0.000 1.515 279 F CA -2.240 55.789 58.000 0.047 0.000 1.103 279 F CB 1.534 40.558 39.000 0.040 0.000 1.385 279 F HN -0.090 nan 8.300 nan 0.000 0.560 280 P HA -0.218 nan 4.420 nan 0.000 0.219 280 P C 0.074 177.405 177.300 0.053 0.000 1.159 280 P CA 2.073 65.217 63.100 0.073 0.000 0.944 280 P CB 0.170 31.882 31.700 0.019 0.000 0.792 281 R N -2.114 118.369 120.500 -0.030 0.000 2.674 281 R HA 0.622 4.962 4.340 -0.000 0.000 0.266 281 R C 1.438 177.492 176.300 -0.411 0.000 1.016 281 R CA -0.212 55.786 56.100 -0.170 0.000 1.062 281 R CB 0.317 30.558 30.300 -0.099 0.000 1.142 281 R HN -0.089 nan 8.270 nan 0.000 0.517 282 A N 0.839 123.211 122.820 -0.747 0.000 1.948 282 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 282 A C 1.927 179.353 177.584 -0.263 0.000 1.177 282 A CA 1.443 53.074 52.037 -0.678 0.000 0.636 282 A CB -0.513 18.271 19.000 -0.360 0.000 0.815 282 A HN 0.750 nan 8.150 nan 0.000 0.449 283 Q N -0.087 119.612 119.800 -0.170 0.000 2.364 283 Q HA -0.143 4.197 4.340 -0.000 0.000 0.207 283 Q C 0.088 176.073 176.000 -0.025 0.000 0.970 283 Q CA 1.141 56.889 55.803 -0.090 0.000 0.888 283 Q CB -0.240 28.456 28.738 -0.070 0.000 0.951 283 Q HN 0.627 nan 8.270 nan 0.000 0.469 284 D N 0.073 120.481 120.400 0.013 0.000 2.332 284 D HA 0.000 4.640 4.640 -0.000 0.000 0.244 284 D C 0.677 177.167 176.300 0.316 0.000 1.136 284 D CA 0.491 54.583 54.000 0.155 0.000 0.884 284 D CB 0.270 41.176 40.800 0.176 0.000 0.906 284 D HN 0.260 nan 8.370 nan 0.000 0.520 285 K N -0.953 119.537 120.400 0.150 0.000 2.620 285 K HA 0.030 4.350 4.320 -0.000 0.000 0.208 285 K C 1.607 178.317 176.600 0.184 0.000 1.582 285 K CA -0.014 56.386 56.287 0.189 0.000 1.083 285 K CB 0.677 33.229 32.500 0.087 0.000 1.420 285 K HN -0.092 nan 8.250 nan 0.000 0.582 286 V N 2.370 122.280 119.914 -0.007 0.000 2.439 286 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 286 V C 2.102 178.228 176.094 0.054 0.000 1.074 286 V CA 2.759 65.015 62.300 -0.073 0.000 1.076 286 V CB -0.451 31.294 31.823 -0.131 0.000 0.664 286 V HN 0.423 nan 8.190 nan 0.000 0.461 287 H N -0.176 118.838 119.070 -0.092 0.000 2.265 287 H HA -0.268 4.288 4.556 -0.000 0.000 0.293 287 H C 1.959 177.148 175.328 -0.233 0.000 1.089 287 H CA 2.887 58.787 56.048 -0.246 0.000 1.244 287 H CB -0.830 28.652 29.762 -0.467 0.000 1.355 287 H HN 0.622 nan 8.280 nan 0.000 0.485 288 Y N -1.386 118.965 120.300 0.085 0.000 2.365 288 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 288 Y C 1.892 177.828 175.900 0.061 0.000 1.162 288 Y CA 1.063 59.213 58.100 0.083 0.000 1.260 288 Y CB -0.458 38.041 38.460 0.066 0.000 0.976 288 Y HN 0.328 nan 8.280 nan 0.000 0.548 289 Y N -1.048 119.251 120.300 -0.002 0.000 2.365 289 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 289 Y C 2.109 177.920 175.900 -0.148 0.000 1.119 289 Y CA 0.364 58.423 58.100 -0.068 0.000 1.203 289 Y CB -0.494 37.902 38.460 -0.106 0.000 1.026 289 Y HN 0.080 nan 8.280 nan 0.000 0.549 290 I N -0.557 119.996 120.570 -0.028 0.000 2.546 290 I HA -0.227 3.943 4.170 -0.000 0.000 0.255 290 I C 2.114 178.128 176.117 -0.171 0.000 1.163 290 I CA 1.185 62.415 61.300 -0.117 0.000 1.457 290 I CB -0.306 37.613 38.000 -0.136 0.000 1.092 290 I HN 0.080 nan 8.210 nan 0.000 0.434 291 K N 0.757 121.028 120.400 -0.216 0.000 1.975 291 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 291 K C 2.067 178.512 176.600 -0.258 0.000 1.041 291 K CA 1.144 57.321 56.287 -0.183 0.000 0.942 291 K CB -0.468 31.994 32.500 -0.064 0.000 0.729 291 K HN 0.027 nan 8.250 nan 0.000 0.439 292 L N 2.454 123.422 121.223 -0.425 0.000 2.077 292 L HA -0.381 3.959 4.340 -0.000 0.000 0.231 292 L C 2.067 178.717 176.870 -0.367 0.000 1.100 292 L CA 2.000 56.437 54.840 -0.671 0.000 0.819 292 L CB -0.539 41.142 42.059 -0.630 0.000 0.913 292 L HN 0.172 nan 8.230 nan 0.000 0.446 293 K N -0.612 119.650 120.400 -0.229 0.000 2.015 293 K HA -0.261 4.059 4.320 -0.000 0.000 0.220 293 K C 1.840 178.358 176.600 -0.137 0.000 1.055 293 K CA 2.320 58.516 56.287 -0.151 0.000 0.951 293 K CB -0.843 31.592 32.500 -0.109 0.000 0.725 293 K HN 0.524 nan 8.250 nan 0.000 0.449 294 D N 0.817 121.138 120.400 -0.132 0.000 2.126 294 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 294 D C 1.930 178.165 176.300 -0.109 0.000 1.001 294 D CA 1.030 54.968 54.000 -0.103 0.000 0.841 294 D CB -0.514 40.231 40.800 -0.092 0.000 0.949 294 D HN 0.113 nan 8.370 nan 0.000 0.446 295 L N 1.134 122.264 121.223 -0.155 0.000 2.012 295 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 295 L C 2.303 179.104 176.870 -0.114 0.000 1.073 295 L CA 1.823 56.581 54.840 -0.137 0.000 0.748 295 L CB -0.539 41.392 42.059 -0.213 0.000 0.891 295 L HN -0.069 nan 8.230 nan 0.000 0.431 296 R N -0.376 120.038 120.500 -0.142 0.000 2.097 296 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 296 R C 2.015 178.277 176.300 -0.063 0.000 1.135 296 R CA 2.208 58.250 56.100 -0.097 0.000 0.934 296 R CB -0.771 29.466 30.300 -0.104 0.000 0.846 296 R HN 0.490 nan 8.270 nan 0.000 0.431 297 D N 0.293 120.655 120.400 -0.065 0.000 2.203 297 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 297 D C 1.905 178.185 176.300 -0.034 0.000 0.997 297 D CA 1.347 55.321 54.000 -0.044 0.000 0.863 297 D CB -0.063 40.709 40.800 -0.046 0.000 0.928 297 D HN 0.485 nan 8.370 nan 0.000 0.458 298 Q N 0.007 119.784 119.800 -0.038 0.000 1.922 298 Q HA -0.014 4.326 4.340 -0.000 0.000 0.201 298 Q C 2.600 178.589 176.000 -0.019 0.000 0.979 298 Q CA 0.428 56.216 55.803 -0.025 0.000 0.841 298 Q CB -0.180 28.543 28.738 -0.025 0.000 0.903 298 Q HN 0.189 nan 8.270 nan 0.000 0.431 299 L N 1.073 122.284 121.223 -0.020 0.000 2.230 299 L HA -0.246 4.094 4.340 -0.000 0.000 0.217 299 L C 1.431 178.297 176.870 -0.006 0.000 1.090 299 L CA 0.999 55.833 54.840 -0.011 0.000 0.771 299 L CB -0.441 41.610 42.059 -0.014 0.000 0.892 299 L HN 0.084 nan 8.230 nan 0.000 0.438 300 K N 1.077 121.471 120.400 -0.011 0.000 3.165 300 K HA 0.223 4.542 4.320 -0.000 0.000 0.270 300 K C 0.297 176.895 176.600 -0.002 0.000 1.111 300 K CA 0.538 56.822 56.287 -0.005 0.000 1.216 300 K CB -0.236 32.260 32.500 -0.007 0.000 1.229 300 K HN 0.350 nan 8.250 nan 0.000 0.435 301 G N 1.580 110.380 108.800 -0.001 0.000 2.220 301 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.221 301 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.221 301 G C 0.337 175.238 174.900 0.002 0.000 2.189 301 G CA -0.321 44.780 45.100 0.002 0.000 1.153 301 G HN 0.345 nan 8.290 nan 0.000 0.621 302 I N -1.898 118.674 120.570 0.003 0.000 4.672 302 I HA -0.461 3.709 4.170 -0.000 0.000 0.049 302 I C 1.260 177.382 176.117 0.009 0.000 0.624 302 I CA 2.925 64.228 61.300 0.006 0.000 0.742 302 I CB -0.993 37.012 38.000 0.007 0.000 0.689 302 I HN 1.332 nan 8.210 nan 0.000 0.160 303 E N 0.886 121.092 120.200 0.010 0.000 3.496 303 E HA -0.242 4.108 4.350 -0.000 0.000 0.300 303 E C 0.548 177.152 176.600 0.007 0.000 0.877 303 E CA 1.584 57.989 56.400 0.009 0.000 1.050 303 E CB -2.155 27.550 29.700 0.008 0.000 1.532 303 E HN 0.894 nan 8.360 nan 0.000 0.447 304 R N 0.000 120.504 120.500 0.006 0.000 2.786 304 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 304 R CA 0.000 56.103 56.100 0.005 0.000 0.921 304 R CB 0.000 30.303 30.300 0.005 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535