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 3l89_1_I DATA FIRST_RESID 130 DATA SEQUENCE SINTLWTGIK PPPNCQIVEN TDTNDGKLTL VLVKNGGLVN GYVSLVGVSD DATA SEQUENCE TVNQMFTQKS ATIQLRLYFD SSGNLLTDES NLKIPLKNKS SXXXXXXXXS DATA SEQUENCE SKAFMPSTTA YPFNTTTRDS ENYIHGICYY MTSYDRSLVP LNISIMLNSR DATA SEQUENCE TISSNVAYAI QFEWNLNAKE SPESNIATLT TSPFFFSYIR EDDN 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 130 S HA 0.000 nan 4.470 nan 0.000 0.327 130 S C 0.000 174.590 174.600 -0.016 0.000 1.055 130 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 130 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 131 I N 1.237 121.807 120.570 0.001 0.000 2.562 131 I HA 0.756 4.926 4.170 0.000 0.000 0.301 131 I C -0.237 175.916 176.117 0.061 0.000 1.003 131 I CA -0.826 60.481 61.300 0.012 0.000 1.127 131 I CB 1.763 39.773 38.000 0.016 0.000 1.304 131 I HN 0.726 nan 8.210 nan 0.000 0.446 132 N N 2.360 121.103 118.700 0.071 0.000 2.301 132 N HA 0.167 4.908 4.740 0.000 0.000 0.247 132 N C -1.131 174.537 175.510 0.262 0.000 1.347 132 N CA -0.391 52.749 53.050 0.151 0.000 0.844 132 N CB 0.280 38.757 38.487 -0.017 0.000 1.332 132 N HN 0.412 nan 8.380 nan 0.000 0.494 133 T N 1.404 116.005 114.554 0.078 0.000 2.815 133 T HA 0.438 4.788 4.350 0.000 0.000 0.289 133 T C -1.303 173.129 174.700 -0.448 0.000 1.000 133 T CA -0.472 61.519 62.100 -0.182 0.000 0.958 133 T CB 1.578 70.168 68.868 -0.463 0.000 0.944 133 T HN 0.145 nan 8.240 nan 0.000 0.442 134 L N 6.400 127.241 121.223 -0.636 0.000 2.319 134 L HA 0.849 5.189 4.340 0.000 0.000 0.281 134 L C -1.393 175.392 176.870 -0.142 0.000 1.005 134 L CA -0.327 54.117 54.840 -0.660 0.000 0.828 134 L CB 0.356 41.605 42.059 -1.350 0.000 1.227 134 L HN 0.762 nan 8.230 nan 0.000 0.415 135 W N 2.576 123.795 121.300 -0.134 0.000 3.098 135 W HA 0.600 5.261 4.660 0.000 0.000 0.367 135 W C 0.320 176.834 176.519 -0.007 0.000 1.163 135 W CA -0.503 56.818 57.345 -0.041 0.000 1.113 135 W CB 0.092 29.531 29.460 -0.036 0.000 1.501 135 W HN 0.467 nan 8.180 nan 0.000 0.598 136 T N -1.042 113.578 114.554 0.111 0.000 3.081 136 T HA 0.455 4.805 4.350 0.000 0.000 0.255 136 T C 0.905 175.395 174.700 -0.350 0.000 1.113 136 T CA 0.804 62.867 62.100 -0.061 0.000 1.082 136 T CB -0.757 68.082 68.868 -0.048 0.000 0.939 136 T HN 1.972 nan 8.240 nan 0.000 0.506 137 G N 1.136 109.309 108.800 -1.044 0.000 2.712 137 G HA2 -0.070 3.891 3.960 0.000 0.000 0.686 137 G HA3 -0.070 3.891 3.960 0.000 0.000 0.686 137 G C -0.642 173.667 174.900 -0.985 0.000 1.321 137 G CA -0.692 43.560 45.100 -1.413 0.000 0.813 137 G HN 0.570 nan 8.290 nan 0.000 0.599 138 I N 0.845 120.873 120.570 -0.904 0.000 2.529 138 I HA 0.295 4.465 4.170 0.000 0.000 0.284 138 I C 1.057 177.006 176.117 -0.280 0.000 1.082 138 I CA 0.059 61.060 61.300 -0.498 0.000 1.406 138 I CB 1.144 38.927 38.000 -0.362 0.000 1.405 138 I HN 0.777 nan 8.210 nan 0.000 0.548 139 K N 3.411 123.699 120.400 -0.187 0.000 3.419 139 K HA -0.139 4.182 4.320 0.000 0.000 0.272 139 K C -2.438 174.091 176.600 -0.118 0.000 0.973 139 K CA 0.017 56.233 56.287 -0.119 0.000 0.749 139 K CB -1.317 31.127 32.500 -0.092 0.000 1.403 139 K HN 0.329 nan 8.250 nan 0.000 0.456 140 P HA 0.230 nan 4.420 nan 0.000 0.274 140 P C -2.462 174.792 177.300 -0.077 0.000 1.231 140 P CA -1.287 61.747 63.100 -0.110 0.000 0.790 140 P CB 0.431 32.065 31.700 -0.111 0.000 0.951 141 P HA 0.241 nan 4.420 nan 0.000 0.275 141 P C -2.444 174.828 177.300 -0.046 0.000 1.228 141 P CA -1.754 61.317 63.100 -0.049 0.000 0.786 141 P CB -1.016 30.660 31.700 -0.040 0.000 0.927 142 P HA -0.117 nan 4.420 nan 0.000 0.248 142 P C 0.110 177.389 177.300 -0.035 0.000 1.127 142 P CA 0.988 64.063 63.100 -0.043 0.000 0.801 142 P CB -0.474 31.203 31.700 -0.038 0.000 0.732 143 N N 1.610 120.288 118.700 -0.036 0.000 2.194 143 N HA 0.119 4.859 4.740 0.000 0.000 0.231 143 N C -0.643 174.857 175.510 -0.016 0.000 1.247 143 N CA -0.412 52.623 53.050 -0.025 0.000 0.884 143 N CB -0.444 38.026 38.487 -0.028 0.000 1.146 143 N HN 0.349 nan 8.380 nan 0.000 0.516 144 C N -1.836 117.452 119.300 -0.020 0.000 3.285 144 C HA 0.626 5.086 4.460 0.000 0.000 0.325 144 C C -1.488 173.496 174.990 -0.011 0.000 1.304 144 C CA -1.033 57.981 59.018 -0.007 0.000 1.319 144 C CB 1.158 28.898 27.740 0.000 0.000 1.640 144 C HN 0.252 nan 8.230 nan 0.000 0.477 145 Q N 1.194 120.997 119.800 0.004 0.000 2.307 145 Q HA 0.600 4.940 4.340 0.000 0.000 0.262 145 Q C 0.175 176.182 176.000 0.011 0.000 0.961 145 Q CA -0.441 55.364 55.803 0.003 0.000 0.882 145 Q CB 2.164 30.908 28.738 0.010 0.000 1.264 145 Q HN 0.761 nan 8.270 nan 0.000 0.446 146 I N 0.678 121.246 120.570 -0.003 0.000 2.962 146 I HA 0.030 4.200 4.170 0.000 0.000 0.246 146 I C 0.382 176.505 176.117 0.011 0.000 1.091 146 I CA 0.022 61.325 61.300 0.005 0.000 1.469 146 I CB 0.298 38.283 38.000 -0.025 0.000 1.324 146 I HN 0.296 nan 8.210 nan 0.000 0.461 147 V N 2.644 122.556 119.914 -0.003 0.000 2.584 147 V HA -0.005 4.115 4.120 0.000 0.000 0.303 147 V C 1.553 177.653 176.094 0.011 0.000 1.035 147 V CA 0.737 63.038 62.300 0.002 0.000 1.172 147 V CB -0.696 31.122 31.823 -0.008 0.000 0.896 147 V HN 0.605 nan 8.190 nan 0.000 0.486 148 E N 4.511 124.721 120.200 0.017 0.000 2.124 148 E HA -0.318 4.032 4.350 0.000 0.000 0.244 148 E C 1.172 177.782 176.600 0.017 0.000 1.019 148 E CA 2.483 58.895 56.400 0.021 0.000 0.941 148 E CB -0.702 29.009 29.700 0.019 0.000 0.851 148 E HN 0.829 nan 8.360 nan 0.000 0.537 149 N N 1.141 119.848 118.700 0.012 0.000 2.994 149 N HA 0.130 4.870 4.740 0.000 0.000 0.306 149 N C -0.299 175.214 175.510 0.005 0.000 1.348 149 N CA 0.420 53.475 53.050 0.009 0.000 1.109 149 N CB 0.249 38.741 38.487 0.008 0.000 1.415 149 N HN 0.560 nan 8.380 nan 0.000 0.529 150 T N -0.552 114.005 114.554 0.004 0.000 2.900 150 T HA 0.032 4.382 4.350 0.000 0.000 0.307 150 T C 0.970 175.669 174.700 -0.001 0.000 1.065 150 T CA 0.073 62.173 62.100 -0.001 0.000 1.105 150 T CB 0.962 69.828 68.868 -0.005 0.000 0.979 150 T HN 0.152 nan 8.240 nan 0.000 0.544 151 D N 1.033 121.431 120.400 -0.004 0.000 2.259 151 D HA 0.118 4.758 4.640 0.000 0.000 0.216 151 D C 1.150 177.447 176.300 -0.005 0.000 0.961 151 D CA 0.969 54.967 54.000 -0.004 0.000 0.878 151 D CB 0.047 40.844 40.800 -0.005 0.000 1.009 151 D HN 0.757 nan 8.370 nan 0.000 0.490 152 T N -0.999 113.550 114.554 -0.009 0.000 2.949 152 T HA 0.436 4.786 4.350 0.000 0.000 0.287 152 T C 0.043 174.735 174.700 -0.014 0.000 1.034 152 T CA -1.000 61.093 62.100 -0.011 0.000 1.018 152 T CB 1.298 70.158 68.868 -0.014 0.000 1.135 152 T HN -0.279 nan 8.240 nan 0.000 0.532 153 N N 2.231 120.922 118.700 -0.015 0.000 2.483 153 N HA 0.205 4.945 4.740 0.000 0.000 0.264 153 N C 0.215 175.708 175.510 -0.030 0.000 1.197 153 N CA -0.242 52.796 53.050 -0.020 0.000 0.927 153 N CB 0.575 39.049 38.487 -0.020 0.000 1.065 153 N HN 0.829 nan 8.380 nan 0.000 0.461 154 D N -1.069 119.309 120.400 -0.037 0.000 2.500 154 D HA 0.192 4.832 4.640 0.000 0.000 0.217 154 D C 0.291 176.549 176.300 -0.071 0.000 1.159 154 D CA -0.327 53.643 54.000 -0.050 0.000 0.828 154 D CB -0.012 40.759 40.800 -0.047 0.000 1.039 154 D HN 0.414 nan 8.370 nan 0.000 0.512 155 G N -0.052 108.706 108.800 -0.069 0.000 2.662 155 G HA2 0.499 4.460 3.960 0.000 0.000 0.302 155 G HA3 0.499 4.460 3.960 0.000 0.000 0.302 155 G C -1.060 173.789 174.900 -0.084 0.000 1.389 155 G CA -0.988 44.055 45.100 -0.095 0.000 0.998 155 G HN -0.059 nan 8.290 nan 0.000 0.502 156 K N 1.723 122.063 120.400 -0.098 0.000 2.299 156 K HA 0.264 4.584 4.320 0.000 0.000 0.268 156 K C -0.847 175.697 176.600 -0.094 0.000 1.075 156 K CA -0.672 55.564 56.287 -0.084 0.000 0.936 156 K CB 1.754 34.207 32.500 -0.078 0.000 1.228 156 K HN 0.283 nan 8.250 nan 0.000 0.454 157 L N 2.852 124.030 121.223 -0.076 0.000 2.260 157 L HA 0.224 4.564 4.340 0.000 0.000 0.289 157 L C -0.518 176.331 176.870 -0.036 0.000 1.057 157 L CA 0.366 55.165 54.840 -0.068 0.000 0.811 157 L CB 1.257 43.286 42.059 -0.051 0.000 1.184 157 L HN 0.376 nan 8.230 nan 0.000 0.429 158 T N 6.763 121.312 114.554 -0.008 0.000 2.743 158 T HA 0.532 4.882 4.350 0.000 0.000 0.293 158 T C -0.810 173.967 174.700 0.130 0.000 0.945 158 T CA -0.055 62.073 62.100 0.047 0.000 1.030 158 T CB 0.526 69.458 68.868 0.106 0.000 0.912 158 T HN 0.478 nan 8.240 nan 0.000 0.483 159 L N 5.753 127.063 121.223 0.144 0.000 2.439 159 L HA 0.703 5.043 4.340 0.000 0.000 0.270 159 L C -1.364 175.687 176.870 0.301 0.000 0.972 159 L CA -0.651 54.331 54.840 0.236 0.000 0.836 159 L CB 1.762 43.936 42.059 0.192 0.000 1.255 159 L HN 0.397 nan 8.230 nan 0.000 0.404 160 V N 6.330 126.458 119.914 0.355 0.000 2.407 160 V HA 0.516 4.637 4.120 0.000 0.000 0.291 160 V C -0.256 175.956 176.094 0.196 0.000 1.018 160 V CA -0.532 61.954 62.300 0.311 0.000 0.842 160 V CB 1.539 33.514 31.823 0.254 0.000 0.996 160 V HN 0.619 nan 8.190 nan 0.000 0.426 161 L N 5.166 126.473 121.223 0.139 0.000 2.322 161 L HA 0.738 5.078 4.340 0.000 0.000 0.281 161 L C -0.767 176.170 176.870 0.111 0.000 1.014 161 L CA -0.826 54.072 54.840 0.097 0.000 0.815 161 L CB 2.114 44.276 42.059 0.172 0.000 1.247 161 L HN 0.347 nan 8.230 nan 0.000 0.421 162 V N 3.057 123.020 119.914 0.082 0.000 2.483 162 V HA 0.256 4.376 4.120 0.000 0.000 0.297 162 V C 0.002 176.117 176.094 0.036 0.000 1.027 162 V CA -0.988 61.364 62.300 0.086 0.000 0.855 162 V CB 2.093 33.898 31.823 -0.029 0.000 0.995 162 V HN 0.640 nan 8.190 nan 0.000 0.424 163 K N 3.639 124.049 120.400 0.016 0.000 2.402 163 K HA 0.148 4.468 4.320 0.000 0.000 0.285 163 K C -0.204 176.324 176.600 -0.119 0.000 1.054 163 K CA 0.179 56.360 56.287 -0.177 0.000 1.001 163 K CB 0.138 32.434 32.500 -0.339 0.000 0.946 163 K HN 0.553 nan 8.250 nan 0.000 0.473 164 N N 2.652 121.283 118.700 -0.116 0.000 2.675 164 N HA 0.191 4.931 4.740 0.000 0.000 0.254 164 N C -0.038 175.423 175.510 -0.081 0.000 1.224 164 N CA 0.694 53.688 53.050 -0.093 0.000 0.777 164 N CB 0.829 39.261 38.487 -0.091 0.000 1.256 164 N HN 0.770 nan 8.380 nan 0.000 0.531 165 G N 2.046 110.800 108.800 -0.077 0.000 2.583 165 G HA2 -0.324 3.636 3.960 0.000 0.000 0.292 165 G HA3 -0.324 3.636 3.960 0.000 0.000 0.292 165 G C 1.008 175.873 174.900 -0.058 0.000 1.203 165 G CA 0.231 45.294 45.100 -0.061 0.000 0.987 165 G HN 0.791 nan 8.290 nan 0.000 0.554 166 G N -0.106 108.671 108.800 -0.038 0.000 2.534 166 G HA2 0.391 4.351 3.960 0.000 0.000 0.217 166 G HA3 0.391 4.351 3.960 0.000 0.000 0.217 166 G C 0.897 175.795 174.900 -0.003 0.000 1.128 166 G CA 1.303 46.390 45.100 -0.021 0.000 0.784 166 G HN 0.749 nan 8.290 nan 0.000 0.542 167 L N -0.705 120.506 121.223 -0.020 0.000 2.335 167 L HA 0.657 4.997 4.340 0.000 0.000 0.268 167 L C -0.350 176.466 176.870 -0.090 0.000 1.016 167 L CA -1.187 53.643 54.840 -0.018 0.000 0.805 167 L CB 1.880 43.922 42.059 -0.029 0.000 1.311 167 L HN -0.251 nan 8.230 nan 0.000 0.456 168 V N 0.181 119.977 119.914 -0.198 0.000 2.628 168 V HA 0.375 4.495 4.120 0.000 0.000 0.306 168 V C -0.672 175.200 176.094 -0.371 0.000 1.045 168 V CA -0.695 61.419 62.300 -0.310 0.000 0.905 168 V CB 1.904 33.434 31.823 -0.488 0.000 0.997 168 V HN 0.631 nan 8.190 nan 0.000 0.436 169 N N 2.454 120.985 118.700 -0.281 0.000 2.419 169 N HA 0.629 5.369 4.740 0.000 0.000 0.277 169 N C 0.015 175.275 175.510 -0.418 0.000 1.006 169 N CA -0.022 52.841 53.050 -0.312 0.000 0.923 169 N CB 1.861 40.231 38.487 -0.194 0.000 1.140 169 N HN 0.902 nan 8.380 nan 0.000 0.488 170 G N 0.717 109.042 108.800 -0.791 0.000 2.416 170 G HA2 0.499 4.459 3.960 0.000 0.000 0.329 170 G HA3 0.499 4.459 3.960 0.000 0.000 0.329 170 G C -1.755 172.772 174.900 -0.622 0.000 1.173 170 G CA -0.263 44.085 45.100 -1.252 0.000 0.929 170 G HN 0.451 nan 8.290 nan 0.000 0.475 171 Y N 1.578 121.746 120.300 -0.220 0.000 2.386 171 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 171 Y C -1.353 174.696 175.900 0.249 0.000 1.002 171 Y CA -1.110 57.060 58.100 0.116 0.000 1.068 171 Y CB 2.297 40.848 38.460 0.153 0.000 1.203 171 Y HN 0.641 nan 8.280 nan 0.000 0.443 172 V N 6.351 126.296 119.914 0.052 0.000 2.711 172 V HA 0.792 4.912 4.120 0.000 0.000 0.304 172 V C -1.688 174.431 176.094 0.042 0.000 1.097 172 V CA 0.274 62.659 62.300 0.141 0.000 0.906 172 V CB 1.817 33.762 31.823 0.204 0.000 1.015 172 V HN 0.990 nan 8.190 nan 0.000 0.427 173 S N 6.872 122.603 115.700 0.053 0.000 2.549 173 S HA 0.885 5.355 4.470 0.000 0.000 0.280 173 S C -1.543 173.022 174.600 -0.059 0.000 1.109 173 S CA -0.746 57.469 58.200 0.024 0.000 0.905 173 S CB 1.982 65.180 63.200 -0.003 0.000 1.081 173 S HN 1.173 nan 8.310 nan 0.000 0.477 174 L N 2.258 123.348 121.223 -0.222 0.000 2.354 174 L HA 0.877 5.217 4.340 0.000 0.000 0.269 174 L C -1.454 175.253 176.870 -0.271 0.000 1.005 174 L CA -0.592 54.027 54.840 -0.369 0.000 0.819 174 L CB 2.047 43.601 42.059 -0.842 0.000 1.311 174 L HN 0.746 nan 8.230 nan 0.000 0.423 175 V N 3.021 122.803 119.914 -0.219 0.000 2.686 175 V HA 0.704 4.824 4.120 0.000 0.000 0.306 175 V C 0.339 176.329 176.094 -0.174 0.000 1.065 175 V CA -0.585 61.615 62.300 -0.166 0.000 0.894 175 V CB 1.548 33.309 31.823 -0.104 0.000 1.004 175 V HN 0.912 nan 8.190 nan 0.000 0.424 176 G N 2.101 110.793 108.800 -0.181 0.000 2.415 176 G HA2 0.486 4.446 3.960 0.000 0.000 0.269 176 G HA3 0.486 4.446 3.960 0.000 0.000 0.269 176 G C 0.420 175.250 174.900 -0.116 0.000 1.209 176 G CA -0.100 44.897 45.100 -0.172 0.000 0.835 176 G HN 0.543 nan 8.290 nan 0.000 0.534 177 V N 1.583 121.437 119.914 -0.099 0.000 2.840 177 V HA 0.076 4.196 4.120 0.000 0.000 0.234 177 V C 1.756 177.813 176.094 -0.062 0.000 1.159 177 V CA 1.148 63.405 62.300 -0.071 0.000 1.194 177 V CB -0.427 31.360 31.823 -0.061 0.000 0.971 177 V HN 0.836 nan 8.190 nan 0.000 0.494 178 S N 0.942 116.605 115.700 -0.062 0.000 2.568 178 S HA 0.002 4.472 4.470 0.000 0.000 0.282 178 S C 0.668 175.236 174.600 -0.053 0.000 1.338 178 S CA -0.138 58.032 58.200 -0.050 0.000 1.045 178 S CB 0.653 63.827 63.200 -0.044 0.000 0.873 178 S HN 0.386 nan 8.310 nan 0.000 0.516 179 D N 1.854 122.230 120.400 -0.040 0.000 2.149 179 D HA -0.105 4.535 4.640 0.000 0.000 0.198 179 D C 2.284 178.559 176.300 -0.040 0.000 0.990 179 D CA 2.035 56.013 54.000 -0.036 0.000 0.839 179 D CB -0.972 39.813 40.800 -0.024 0.000 0.948 179 D HN 0.904 nan 8.370 nan 0.000 0.460 180 T N -1.482 113.050 114.554 -0.037 0.000 2.803 180 T HA -0.125 4.225 4.350 0.000 0.000 0.269 180 T C 2.086 176.755 174.700 -0.051 0.000 1.052 180 T CA 1.083 63.163 62.100 -0.034 0.000 1.136 180 T CB -0.576 68.276 68.868 -0.026 0.000 0.864 180 T HN -0.002 nan 8.240 nan 0.000 0.467 181 V N 2.507 122.377 119.914 -0.075 0.000 2.407 181 V HA -0.025 4.095 4.120 0.000 0.000 0.245 181 V C 2.314 178.308 176.094 -0.167 0.000 1.041 181 V CA 1.527 63.755 62.300 -0.119 0.000 1.040 181 V CB -0.568 31.174 31.823 -0.136 0.000 0.671 181 V HN 0.542 nan 8.190 nan 0.000 0.455 182 N N 0.073 118.692 118.700 -0.135 0.000 2.571 182 N HA -0.076 4.664 4.740 0.000 0.000 0.189 182 N C 1.506 176.964 175.510 -0.087 0.000 1.154 182 N CA 0.575 53.542 53.050 -0.139 0.000 0.907 182 N CB 0.096 38.532 38.487 -0.085 0.000 0.977 182 N HN 0.616 nan 8.380 nan 0.000 0.449 183 Q N -0.409 119.353 119.800 -0.064 0.000 2.352 183 Q HA 0.260 4.600 4.340 0.000 0.000 0.212 183 Q C 1.763 177.768 176.000 0.008 0.000 0.888 183 Q CA -0.074 55.719 55.803 -0.017 0.000 0.934 183 Q CB 0.288 29.020 28.738 -0.011 0.000 1.093 183 Q HN 0.352 nan 8.270 nan 0.000 0.523 184 M N -0.101 119.487 119.600 -0.021 0.000 2.144 184 M HA -0.149 4.331 4.480 0.000 0.000 0.260 184 M C 0.645 177.091 176.300 0.244 0.000 1.067 184 M CA 1.416 56.753 55.300 0.062 0.000 1.095 184 M CB -0.144 32.459 32.600 0.006 0.000 1.365 184 M HN 0.115 nan 8.290 nan 0.000 0.406 185 F N 0.511 120.387 119.950 -0.124 0.000 2.676 185 F HA 0.067 4.594 4.527 0.000 0.000 0.300 185 F C 2.112 177.863 175.800 -0.082 0.000 1.160 185 F CA 0.407 58.310 58.000 -0.161 0.000 1.401 185 F CB -1.498 37.294 39.000 -0.347 0.000 1.037 185 F HN 0.196 nan 8.300 nan 0.000 0.522 186 T N -3.377 111.247 114.554 0.117 0.000 3.122 186 T HA 0.143 4.494 4.350 0.000 0.000 0.250 186 T C 0.640 175.361 174.700 0.034 0.000 1.067 186 T CA -0.036 62.102 62.100 0.063 0.000 0.966 186 T CB 0.180 69.074 68.868 0.044 0.000 1.002 186 T HN -0.065 nan 8.240 nan 0.000 0.542 187 Q N 0.761 120.579 119.800 0.030 0.000 2.241 187 Q HA 0.475 4.815 4.340 0.000 0.000 0.262 187 Q C 0.726 176.707 176.000 -0.030 0.000 1.014 187 Q CA -0.686 55.120 55.803 0.005 0.000 0.885 187 Q CB 1.935 30.682 28.738 0.015 0.000 1.311 187 Q HN 0.152 nan 8.270 nan 0.000 0.461 188 K N 0.287 120.670 120.400 -0.029 0.000 2.147 188 K HA -0.063 4.257 4.320 0.000 0.000 0.205 188 K C 0.679 177.234 176.600 -0.075 0.000 1.049 188 K CA 1.161 57.421 56.287 -0.045 0.000 0.936 188 K CB 0.235 32.718 32.500 -0.029 0.000 0.722 188 K HN 0.686 nan 8.250 nan 0.000 0.446 189 S N -1.432 114.232 115.700 -0.060 0.000 2.570 189 S HA 0.772 5.242 4.470 0.000 0.000 0.270 189 S C -1.326 173.258 174.600 -0.027 0.000 1.149 189 S CA -0.801 57.359 58.200 -0.067 0.000 0.837 189 S CB 2.515 65.691 63.200 -0.041 0.000 1.124 189 S HN 0.114 nan 8.310 nan 0.000 0.465 190 A N 0.769 123.583 122.820 -0.010 0.000 2.608 190 A HA 0.854 5.175 4.320 0.000 0.000 0.292 190 A C -0.807 176.830 177.584 0.089 0.000 1.066 190 A CA -0.777 51.300 52.037 0.067 0.000 0.676 190 A CB 1.311 20.412 19.000 0.168 0.000 1.277 190 A HN 1.001 nan 8.150 nan 0.000 0.413 191 T N 0.957 115.572 114.554 0.102 0.000 2.893 191 T HA 0.708 5.058 4.350 0.000 0.000 0.293 191 T C -0.826 173.954 174.700 0.135 0.000 1.027 191 T CA -0.174 61.995 62.100 0.116 0.000 0.988 191 T CB 1.055 69.972 68.868 0.080 0.000 1.043 191 T HN 0.512 nan 8.240 nan 0.000 0.461 192 I N 2.314 122.998 120.570 0.190 0.000 2.534 192 I HA 0.392 4.562 4.170 0.000 0.000 0.288 192 I C -0.605 175.673 176.117 0.268 0.000 1.077 192 I CA -0.613 60.805 61.300 0.196 0.000 1.051 192 I CB 2.321 40.421 38.000 0.167 0.000 1.234 192 I HN 0.469 nan 8.210 nan 0.000 0.425 193 Q N 7.734 127.652 119.800 0.196 0.000 2.490 193 Q HA 0.499 4.839 4.340 0.000 0.000 0.255 193 Q C -1.930 174.176 176.000 0.178 0.000 0.997 193 Q CA -0.566 55.347 55.803 0.185 0.000 0.709 193 Q CB 1.427 30.234 28.738 0.114 0.000 1.255 193 Q HN 0.642 nan 8.270 nan 0.000 0.486 194 L N 5.037 126.414 121.223 0.256 0.000 2.264 194 L HA 0.575 4.915 4.340 0.000 0.000 0.289 194 L C -0.019 176.955 176.870 0.174 0.000 1.044 194 L CA -0.565 54.407 54.840 0.220 0.000 0.807 194 L CB 0.760 42.992 42.059 0.287 0.000 1.192 194 L HN 0.516 nan 8.230 nan 0.000 0.425 195 R N 4.655 125.194 120.500 0.065 0.000 2.534 195 R HA 0.742 5.082 4.340 0.000 0.000 0.301 195 R C -1.486 174.689 176.300 -0.209 0.000 0.961 195 R CA -0.834 55.202 56.100 -0.107 0.000 0.871 195 R CB 1.557 31.749 30.300 -0.180 0.000 1.170 195 R HN 0.498 nan 8.270 nan 0.000 0.446 196 L N 3.189 124.258 121.223 -0.255 0.000 2.329 196 L HA 0.554 4.894 4.340 0.000 0.000 0.279 196 L C -1.000 175.630 176.870 -0.400 0.000 1.014 196 L CA -1.218 53.490 54.840 -0.220 0.000 0.814 196 L CB 1.063 43.148 42.059 0.045 0.000 1.257 196 L HN 0.571 nan 8.230 nan 0.000 0.424 197 Y N 1.467 121.701 120.300 -0.110 0.000 2.446 197 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 197 Y C -0.468 175.314 175.900 -0.197 0.000 0.984 197 Y CA -0.582 57.532 58.100 0.025 0.000 1.058 197 Y CB 2.044 40.531 38.460 0.045 0.000 1.220 197 Y HN 0.274 nan 8.280 nan 0.000 0.455 198 F N 0.834 120.985 119.950 0.335 0.000 2.593 198 F HA 0.413 4.940 4.527 0.000 0.000 0.320 198 F C -0.228 175.737 175.800 0.275 0.000 1.060 198 F CA -1.113 57.058 58.000 0.285 0.000 0.940 198 F CB 1.609 40.789 39.000 0.302 0.000 1.268 198 F HN 0.522 nan 8.300 nan 0.000 0.475 199 D N -1.055 119.582 120.400 0.396 0.000 2.529 199 D HA 0.216 4.856 4.640 0.000 0.000 0.273 199 D C 1.077 177.573 176.300 0.326 0.000 1.197 199 D CA -0.268 53.890 54.000 0.264 0.000 1.070 199 D CB 0.383 41.283 40.800 0.166 0.000 1.134 199 D HN 0.431 nan 8.370 nan 0.000 0.590 200 S N -0.618 115.205 115.700 0.205 0.000 2.402 200 S HA -0.228 4.243 4.470 0.000 0.000 0.233 200 S C 1.678 176.440 174.600 0.271 0.000 1.030 200 S CA 1.381 59.709 58.200 0.214 0.000 1.003 200 S CB -0.891 62.375 63.200 0.110 0.000 0.813 200 S HN 0.405 nan 8.310 nan 0.000 0.477 201 S N 0.538 116.367 115.700 0.214 0.000 2.527 201 S HA 0.416 4.886 4.470 0.000 0.000 0.222 201 S C 1.476 176.185 174.600 0.183 0.000 0.985 201 S CA 0.480 58.784 58.200 0.173 0.000 0.921 201 S CB -0.120 63.160 63.200 0.134 0.000 0.772 201 S HN 1.189 nan 8.310 nan 0.000 0.529 202 G N 2.013 110.965 108.800 0.253 0.000 2.131 202 G HA2 -0.194 3.766 3.960 0.000 0.000 0.223 202 G HA3 -0.194 3.766 3.960 0.000 0.000 0.223 202 G C -0.317 174.813 174.900 0.384 0.000 0.990 202 G CA -0.477 44.750 45.100 0.212 0.000 0.671 202 G HN 0.425 nan 8.290 nan 0.000 0.521 203 N N -0.139 118.770 118.700 0.349 0.000 2.508 203 N HA 0.534 5.274 4.740 0.000 0.000 0.285 203 N C 0.126 175.773 175.510 0.230 0.000 1.144 203 N CA -0.655 52.566 53.050 0.286 0.000 0.978 203 N CB 1.595 40.180 38.487 0.164 0.000 1.180 203 N HN 0.237 nan 8.380 nan 0.000 0.484 204 L N 1.224 122.475 121.223 0.046 0.000 2.453 204 L HA 0.143 4.483 4.340 0.000 0.000 0.272 204 L C -0.125 176.682 176.870 -0.105 0.000 1.182 204 L CA 0.258 54.947 54.840 -0.251 0.000 0.858 204 L CB 0.036 41.973 42.059 -0.204 0.000 1.120 204 L HN 0.380 nan 8.230 nan 0.000 0.474 205 L N 5.977 127.129 121.223 -0.119 0.000 2.422 205 L HA 0.087 4.427 4.340 0.000 0.000 0.256 205 L C 1.647 178.508 176.870 -0.014 0.000 1.202 205 L CA -0.083 54.746 54.840 -0.018 0.000 1.119 205 L CB -0.161 41.917 42.059 0.031 0.000 1.383 205 L HN 0.883 nan 8.230 nan 0.000 0.411 206 T N -0.394 114.149 114.554 -0.018 0.000 2.802 206 T HA -0.222 4.128 4.350 0.000 0.000 0.269 206 T C 1.252 175.959 174.700 0.011 0.000 1.062 206 T CA 1.984 64.079 62.100 -0.008 0.000 1.133 206 T CB 0.038 68.905 68.868 -0.002 0.000 0.852 206 T HN 0.489 nan 8.240 nan 0.000 0.485 207 D N 0.055 120.462 120.400 0.012 0.000 2.249 207 D HA 0.076 4.716 4.640 0.000 0.000 0.205 207 D C 2.141 178.454 176.300 0.022 0.000 0.962 207 D CA 0.707 54.715 54.000 0.013 0.000 0.860 207 D CB -0.073 40.728 40.800 0.003 0.000 0.955 207 D HN 0.582 nan 8.370 nan 0.000 0.505 208 E N -0.195 120.024 120.200 0.031 0.000 2.318 208 E HA 0.096 4.446 4.350 0.000 0.000 0.193 208 E C 0.225 176.940 176.600 0.192 0.000 0.998 208 E CA 0.230 56.653 56.400 0.039 0.000 0.859 208 E CB 0.458 30.109 29.700 -0.081 0.000 0.812 208 E HN -0.033 nan 8.360 nan 0.000 0.492 209 S N 0.633 116.447 115.700 0.191 0.000 2.654 209 S HA 0.183 4.653 4.470 0.000 0.000 0.283 209 S C 0.407 175.067 174.600 0.100 0.000 1.180 209 S CA -0.721 57.592 58.200 0.187 0.000 1.021 209 S CB 1.220 64.463 63.200 0.072 0.000 1.018 209 S HN 0.120 nan 8.310 nan 0.000 0.532 210 N N 0.235 118.988 118.700 0.087 0.000 2.457 210 N HA 0.042 4.782 4.740 0.000 0.000 0.180 210 N C -0.106 175.432 175.510 0.047 0.000 1.050 210 N CA 0.184 53.275 53.050 0.067 0.000 0.906 210 N CB -0.161 38.372 38.487 0.078 0.000 0.968 210 N HN 0.363 nan 8.380 nan 0.000 0.445 211 L N 1.151 122.398 121.223 0.041 0.000 2.281 211 L HA 0.208 4.548 4.340 0.000 0.000 0.285 211 L C 0.424 177.300 176.870 0.011 0.000 1.074 211 L CA 0.147 55.003 54.840 0.026 0.000 0.817 211 L CB 0.801 42.879 42.059 0.032 0.000 1.168 211 L HN -0.124 nan 8.230 nan 0.000 0.434 212 K N 5.886 126.291 120.400 0.008 0.000 2.358 212 K HA 0.402 4.722 4.320 0.000 0.000 0.200 212 K C -0.414 176.187 176.600 0.002 0.000 1.030 212 K CA 0.324 56.614 56.287 0.005 0.000 1.097 212 K CB 0.238 32.741 32.500 0.004 0.000 0.862 212 K HN 0.530 nan 8.250 nan 0.000 0.534 213 I N 2.192 122.764 120.570 0.003 0.000 2.498 213 I HA 0.252 4.422 4.170 0.000 0.000 0.290 213 I C -2.442 173.684 176.117 0.016 0.000 1.032 213 I CA -2.471 58.833 61.300 0.007 0.000 1.073 213 I CB 2.150 40.151 38.000 0.002 0.000 1.251 213 I HN -0.242 nan 8.210 nan 0.000 0.426 214 P HA 0.136 nan 4.420 nan 0.000 0.270 214 P C -0.793 176.548 177.300 0.068 0.000 1.227 214 P CA -0.153 62.971 63.100 0.040 0.000 0.788 214 P CB 0.494 32.221 31.700 0.045 0.000 0.926 215 L N 1.201 122.486 121.223 0.103 0.000 2.350 215 L HA 0.404 4.744 4.340 0.000 0.000 0.275 215 L C 0.963 177.902 176.870 0.115 0.000 1.099 215 L CA -0.373 54.546 54.840 0.132 0.000 0.808 215 L CB 0.490 42.652 42.059 0.172 0.000 1.149 215 L HN 0.423 nan 8.230 nan 0.000 0.442 216 K N 1.351 121.846 120.400 0.158 0.000 2.350 216 K HA 0.496 4.816 4.320 0.000 0.000 0.241 216 K C -0.925 175.734 176.600 0.098 0.000 0.994 216 K CA -0.963 55.406 56.287 0.135 0.000 0.839 216 K CB 1.702 34.300 32.500 0.164 0.000 1.244 216 K HN 0.416 nan 8.250 nan 0.000 0.443 217 N N 0.610 119.314 118.700 0.008 0.000 2.364 217 N HA 0.033 4.774 4.740 0.000 0.000 0.264 217 N C 0.046 175.468 175.510 -0.147 0.000 1.263 217 N CA -0.412 52.563 53.050 -0.124 0.000 0.959 217 N CB 0.813 39.256 38.487 -0.074 0.000 1.204 217 N HN 0.565 nan 8.380 nan 0.000 0.550 218 K N 0.090 120.293 120.400 -0.328 0.000 2.458 218 K HA 0.094 4.414 4.320 0.000 0.000 0.194 218 K C 0.439 176.982 176.600 -0.096 0.000 1.024 218 K CA 0.256 56.349 56.287 -0.323 0.000 1.108 218 K CB 0.293 32.435 32.500 -0.596 0.000 0.846 218 K HN 0.372 nan 8.250 nan 0.000 0.518 219 S N -0.434 115.234 115.700 -0.054 0.000 3.334 219 S HA 0.272 4.742 4.470 0.000 0.000 0.224 219 S C 0.412 175.022 174.600 0.017 0.000 0.959 219 S CA 0.151 58.344 58.200 -0.013 0.000 0.815 219 S CB -0.042 63.145 63.200 -0.021 0.000 0.861 219 S HN 0.563 nan 8.310 nan 0.000 0.596 230 S N 1.405 117.197 115.700 0.152 0.000 2.650 230 S HA 0.038 4.508 4.470 0.000 0.000 0.219 230 S C 1.768 176.473 174.600 0.175 0.000 0.960 230 S CA 0.229 58.570 58.200 0.236 0.000 0.925 230 S CB -0.070 63.232 63.200 0.170 0.000 0.775 230 S HN 0.733 nan 8.310 nan 0.000 0.525 231 K N 2.122 122.559 120.400 0.062 0.000 2.160 231 K HA -0.162 4.158 4.320 0.000 0.000 0.206 231 K C 2.090 178.628 176.600 -0.104 0.000 1.047 231 K CA 1.302 57.548 56.287 -0.069 0.000 0.930 231 K CB -0.319 32.186 32.500 0.008 0.000 0.720 231 K HN 0.379 nan 8.250 nan 0.000 0.450 232 A N 0.171 122.955 122.820 -0.059 0.000 2.024 232 A HA -0.143 4.177 4.320 0.000 0.000 0.220 232 A C 1.652 179.072 177.584 -0.273 0.000 1.164 232 A CA 1.307 53.224 52.037 -0.200 0.000 0.643 232 A CB -0.572 18.233 19.000 -0.325 0.000 0.806 232 A HN 0.378 nan 8.150 nan 0.000 0.451 233 F N -0.994 118.903 119.950 -0.088 0.000 2.698 233 F HA 0.189 4.717 4.527 0.000 0.000 0.295 233 F C 1.118 176.884 175.800 -0.057 0.000 1.124 233 F CA -0.060 57.914 58.000 -0.044 0.000 1.426 233 F CB -0.148 38.830 39.000 -0.037 0.000 1.120 233 F HN 0.022 nan 8.300 nan 0.000 0.583 234 M N 1.388 120.906 119.600 -0.136 0.000 2.250 234 M HA 0.105 4.585 4.480 0.000 0.000 0.325 234 M C -2.323 173.866 176.300 -0.184 0.000 1.084 234 M CA -2.309 52.739 55.300 -0.419 0.000 1.161 234 M CB -0.639 31.240 32.600 -1.201 0.000 1.481 234 M HN -0.261 nan 8.290 nan 0.000 0.449 235 P HA 0.070 nan 4.420 nan 0.000 0.276 235 P C -0.230 177.133 177.300 0.105 0.000 1.253 235 P CA -0.171 62.758 63.100 -0.284 0.000 0.766 235 P CB 0.400 31.763 31.700 -0.562 0.000 0.845 236 S N 2.870 118.665 115.700 0.158 0.000 2.715 236 S HA -0.065 4.405 4.470 0.000 0.000 0.318 236 S C 1.124 175.792 174.600 0.112 0.000 1.242 236 S CA 0.460 58.729 58.200 0.115 0.000 1.044 236 S CB -0.338 62.856 63.200 -0.010 0.000 0.760 236 S HN 0.463 nan 8.310 nan 0.000 0.501 237 T N 4.470 119.111 114.554 0.145 0.000 3.067 237 T HA -0.010 4.340 4.350 0.000 0.000 0.261 237 T C 1.783 176.500 174.700 0.029 0.000 1.110 237 T CA 1.182 63.347 62.100 0.109 0.000 1.113 237 T CB -0.198 68.747 68.868 0.128 0.000 0.917 237 T HN 0.744 nan 8.240 nan 0.000 0.499 238 T N 1.640 116.186 114.554 -0.012 0.000 2.937 238 T HA 0.213 4.563 4.350 0.000 0.000 0.260 238 T C 2.475 177.091 174.700 -0.140 0.000 1.051 238 T CA 0.764 62.832 62.100 -0.052 0.000 1.141 238 T CB -0.275 68.567 68.868 -0.043 0.000 0.879 238 T HN 0.409 nan 8.240 nan 0.000 0.459 239 A N 0.766 123.421 122.820 -0.274 0.000 1.898 239 A HA 0.148 4.468 4.320 0.000 0.000 0.214 239 A C 0.276 177.433 177.584 -0.712 0.000 1.183 239 A CA 0.664 52.348 52.037 -0.589 0.000 0.622 239 A CB -0.325 18.123 19.000 -0.919 0.000 0.824 239 A HN 0.567 nan 8.150 nan 0.000 0.444 240 Y N -0.243 120.014 120.300 -0.071 0.000 2.787 240 Y HA 0.414 4.964 4.550 0.000 0.000 0.352 240 Y C -2.844 172.949 175.900 -0.179 0.000 1.027 240 Y CA -3.724 54.293 58.100 -0.139 0.000 1.219 240 Y CB 0.118 38.454 38.460 -0.207 0.000 1.110 240 Y HN 0.103 nan 8.280 nan 0.000 0.614 241 P HA 0.055 nan 4.420 nan 0.000 0.272 241 P C -0.490 176.751 177.300 -0.099 0.000 1.240 241 P CA -0.081 63.008 63.100 -0.019 0.000 0.791 241 P CB 0.794 32.502 31.700 0.013 0.000 0.978 242 F N 0.799 120.745 119.950 -0.006 0.000 2.394 242 F HA 0.273 4.800 4.527 0.000 0.000 0.340 242 F C 1.183 176.983 175.800 -0.001 0.000 1.105 242 F CA 0.310 58.305 58.000 -0.008 0.000 1.124 242 F CB 0.567 39.553 39.000 -0.023 0.000 1.145 242 F HN 0.134 nan 8.300 nan 0.000 0.505 243 N N 0.459 119.260 118.700 0.168 0.000 2.370 243 N HA 0.226 4.966 4.740 0.000 0.000 0.303 243 N C 0.582 176.153 175.510 0.103 0.000 1.103 243 N CA 0.011 53.124 53.050 0.105 0.000 0.848 243 N CB 2.016 40.542 38.487 0.065 0.000 1.235 243 N HN 0.694 nan 8.380 nan 0.000 0.496 244 T N -3.584 111.012 114.554 0.070 0.000 3.023 244 T HA 0.058 4.408 4.350 0.000 0.000 0.249 244 T C 0.644 175.370 174.700 0.044 0.000 1.050 244 T CA 0.286 62.417 62.100 0.053 0.000 1.088 244 T CB -0.103 68.787 68.868 0.037 0.000 0.946 244 T HN 0.517 nan 8.240 nan 0.000 0.480 245 T N 1.624 116.204 114.554 0.043 0.000 2.847 245 T HA 0.587 4.937 4.350 0.000 0.000 0.291 245 T C -0.344 174.381 174.700 0.041 0.000 0.998 245 T CA -0.097 62.025 62.100 0.037 0.000 0.967 245 T CB 0.966 69.850 68.868 0.028 0.000 0.954 245 T HN 1.096 nan 8.240 nan 0.000 0.441 246 T N 0.684 115.264 114.554 0.043 0.000 0.541 246 T HA -0.169 4.181 4.350 0.000 0.000 0.774 246 T C -0.579 174.161 174.700 0.067 0.000 0.992 246 T CA -0.814 61.316 62.100 0.049 0.000 4.077 246 T CB -0.748 68.146 68.868 0.043 0.000 2.303 246 T HN 0.900 nan 8.240 nan 0.000 0.398 247 R N 1.374 121.926 120.500 0.087 0.000 3.570 247 R HA 0.254 4.595 4.340 0.000 0.000 0.233 247 R C 0.087 176.496 176.300 0.182 0.000 1.492 247 R CA -0.575 55.608 56.100 0.138 0.000 1.504 247 R CB -0.026 30.395 30.300 0.201 0.000 1.314 247 R HN 0.684 nan 8.270 nan 0.000 0.687 248 D N 1.108 121.578 120.400 0.116 0.000 2.923 248 D HA -0.123 4.517 4.640 0.000 0.000 0.220 248 D C 1.064 177.481 176.300 0.196 0.000 1.099 248 D CA 0.583 54.650 54.000 0.112 0.000 0.807 248 D CB 0.852 41.694 40.800 0.069 0.000 1.155 248 D HN 0.430 nan 8.370 nan 0.000 0.524 249 S N 2.471 118.267 115.700 0.160 0.000 2.515 249 S HA -0.123 4.347 4.470 0.000 0.000 0.231 249 S C 1.242 175.973 174.600 0.220 0.000 0.987 249 S CA 0.479 58.792 58.200 0.188 0.000 0.936 249 S CB -0.145 63.085 63.200 0.050 0.000 0.766 249 S HN 0.651 nan 8.310 nan 0.000 0.528 250 E N 1.280 121.578 120.200 0.163 0.000 2.511 250 E HA 0.066 4.416 4.350 0.000 0.000 0.196 250 E C 0.624 177.334 176.600 0.183 0.000 1.066 250 E CA 0.221 56.713 56.400 0.153 0.000 0.871 250 E CB -0.166 29.600 29.700 0.110 0.000 0.863 250 E HN 0.490 nan 8.360 nan 0.000 0.520 251 N N -0.313 118.475 118.700 0.147 0.000 2.280 251 N HA 0.031 4.771 4.740 0.000 0.000 0.192 251 N C -0.808 174.540 175.510 -0.271 0.000 1.109 251 N CA 0.280 53.309 53.050 -0.035 0.000 0.855 251 N CB 0.325 38.715 38.487 -0.162 0.000 0.974 251 N HN 0.134 nan 8.380 nan 0.000 0.482 252 Y N 0.263 120.463 120.300 -0.167 0.000 2.342 252 Y HA 0.472 5.022 4.550 0.000 0.000 0.334 252 Y C 0.424 176.106 175.900 -0.363 0.000 1.067 252 Y CA -0.771 57.128 58.100 -0.336 0.000 1.128 252 Y CB 1.489 39.752 38.460 -0.329 0.000 1.200 252 Y HN -0.225 nan 8.280 nan 0.000 0.464 253 I N 3.641 124.010 120.570 -0.335 0.000 2.377 253 I HA 0.332 4.502 4.170 0.000 0.000 0.293 253 I C -0.723 175.182 176.117 -0.353 0.000 0.987 253 I CA -0.569 60.606 61.300 -0.208 0.000 1.185 253 I CB 1.142 39.076 38.000 -0.110 0.000 1.341 253 I HN 0.644 nan 8.210 nan 0.000 0.455 254 H N 2.920 122.020 119.070 0.051 0.000 2.679 254 H HA 0.848 5.404 4.556 0.000 0.000 0.367 254 H C 0.132 175.468 175.328 0.014 0.000 1.162 254 H CA -0.504 55.529 56.048 -0.025 0.000 1.181 254 H CB 2.236 31.977 29.762 -0.037 0.000 1.693 254 H HN 0.793 nan 8.280 nan 0.000 0.538 255 G N 0.369 109.157 108.800 -0.020 0.000 2.490 255 G HA2 0.462 4.423 3.960 0.000 0.000 0.308 255 G HA3 0.462 4.423 3.960 0.000 0.000 0.308 255 G C -1.802 172.951 174.900 -0.245 0.000 1.286 255 G CA -0.715 44.364 45.100 -0.036 0.000 0.825 255 G HN 0.522 nan 8.290 nan 0.000 0.479 256 I N 0.841 121.294 120.570 -0.196 0.000 2.512 256 I HA 0.378 4.548 4.170 0.000 0.000 0.287 256 I C 0.249 176.104 176.117 -0.436 0.000 1.069 256 I CA -0.784 60.319 61.300 -0.328 0.000 1.056 256 I CB 1.782 39.626 38.000 -0.260 0.000 1.229 256 I HN 0.887 nan 8.210 nan 0.000 0.429 257 C N 3.766 122.779 119.300 -0.479 0.000 2.531 257 C HA 0.789 5.249 4.460 0.000 0.000 0.369 257 C C -0.719 173.925 174.990 -0.576 0.000 1.258 257 C CA -0.802 57.985 59.018 -0.385 0.000 1.876 257 C CB 1.081 28.815 27.740 -0.010 0.000 2.256 257 C HN 0.633 nan 8.230 nan 0.000 0.510 258 Y N -1.155 119.216 120.300 0.119 0.000 2.536 258 Y HA 0.589 5.139 4.550 0.000 0.000 0.347 258 Y C -0.507 175.499 175.900 0.178 0.000 1.000 258 Y CA -0.708 57.466 58.100 0.124 0.000 1.051 258 Y CB 1.329 39.833 38.460 0.072 0.000 1.259 258 Y HN 0.834 nan 8.280 nan 0.000 0.468 259 Y N 2.437 122.871 120.300 0.224 0.000 2.377 259 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 259 Y C -1.029 174.950 175.900 0.132 0.000 1.011 259 Y CA -1.501 56.709 58.100 0.184 0.000 1.093 259 Y CB 1.202 39.823 38.460 0.268 0.000 1.201 259 Y HN 0.604 nan 8.280 nan 0.000 0.455 260 M N 6.235 125.426 119.600 -0.681 0.000 2.113 260 M HA 0.226 4.707 4.480 0.000 0.000 0.352 260 M C 0.216 175.971 176.300 -0.907 0.000 1.170 260 M CA -0.750 54.204 55.300 -0.578 0.000 1.053 260 M CB 1.258 33.659 32.600 -0.332 0.000 1.601 260 M HN 0.869 nan 8.290 nan 0.000 0.459 261 T N -0.430 113.852 114.554 -0.454 0.000 2.855 261 T HA 0.082 4.432 4.350 0.000 0.000 0.314 261 T C 1.217 175.797 174.700 -0.200 0.000 1.077 261 T CA -0.155 61.828 62.100 -0.195 0.000 1.095 261 T CB 0.724 69.431 68.868 -0.268 0.000 0.987 261 T HN 0.779 nan 8.240 nan 0.000 0.546 262 S N 1.083 116.819 115.700 0.060 0.000 2.470 262 S HA -0.032 4.438 4.470 0.000 0.000 0.225 262 S C 1.650 176.323 174.600 0.122 0.000 1.006 262 S CA 0.503 58.764 58.200 0.103 0.000 0.934 262 S CB -0.879 62.446 63.200 0.209 0.000 0.778 262 S HN 0.964 nan 8.310 nan 0.000 0.517 263 Y N 1.861 122.175 120.300 0.023 0.000 2.500 263 Y HA 0.399 4.949 4.550 0.000 0.000 0.284 263 Y C 1.248 177.151 175.900 0.006 0.000 1.118 263 Y CA 0.322 58.432 58.100 0.016 0.000 1.241 263 Y CB -0.185 38.290 38.460 0.025 0.000 1.171 263 Y HN 0.369 nan 8.280 nan 0.000 0.540 264 D N -1.278 118.841 120.400 -0.468 0.000 2.540 264 D HA 0.119 4.759 4.640 0.000 0.000 0.229 264 D C 0.562 176.712 176.300 -0.250 0.000 1.250 264 D CA -0.322 53.514 54.000 -0.273 0.000 0.817 264 D CB 0.091 40.755 40.800 -0.226 0.000 1.060 264 D HN 0.078 nan 8.370 nan 0.000 0.508 265 R N -0.080 120.254 120.500 -0.276 0.000 4.010 265 R HA -0.177 4.163 4.340 0.000 0.000 0.409 265 R C 0.306 176.488 176.300 -0.197 0.000 1.120 265 R CA 1.107 57.082 56.100 -0.209 0.000 1.244 265 R CB -3.399 26.820 30.300 -0.135 0.000 1.799 265 R HN 0.580 nan 8.270 nan 0.000 0.559 266 S N 0.705 116.271 115.700 -0.224 0.000 2.566 266 S HA 0.344 4.814 4.470 0.000 0.000 0.280 266 S C 0.567 175.103 174.600 -0.107 0.000 1.343 266 S CA -0.620 57.490 58.200 -0.149 0.000 1.036 266 S CB 0.971 64.087 63.200 -0.139 0.000 0.866 266 S HN 0.185 nan 8.310 nan 0.000 0.526 267 L N 1.914 123.102 121.223 -0.060 0.000 2.334 267 L HA 0.557 4.897 4.340 0.000 0.000 0.277 267 L C -0.391 176.537 176.870 0.096 0.000 1.075 267 L CA -0.208 54.633 54.840 0.002 0.000 0.804 267 L CB 1.583 43.597 42.059 -0.074 0.000 1.174 267 L HN 0.644 nan 8.230 nan 0.000 0.438 268 V N 3.117 123.155 119.914 0.206 0.000 2.483 268 V HA 0.416 4.537 4.120 0.000 0.000 0.297 268 V C -2.391 173.850 176.094 0.246 0.000 1.027 268 V CA -1.768 60.652 62.300 0.201 0.000 0.855 268 V CB 1.692 33.629 31.823 0.190 0.000 0.995 268 V HN 0.581 nan 8.190 nan 0.000 0.424 269 P HA 0.318 nan 4.420 nan 0.000 0.271 269 P C -0.782 176.492 177.300 -0.043 0.000 1.226 269 P CA 0.117 63.264 63.100 0.078 0.000 0.765 269 P CB 0.528 32.278 31.700 0.084 0.000 0.835 270 L N 3.822 124.980 121.223 -0.108 0.000 2.329 270 L HA 0.403 4.743 4.340 0.000 0.000 0.279 270 L C 0.365 177.165 176.870 -0.117 0.000 1.014 270 L CA -0.822 53.993 54.840 -0.041 0.000 0.814 270 L CB 1.278 43.417 42.059 0.133 0.000 1.257 270 L HN 0.195 nan 8.230 nan 0.000 0.424 271 N N 3.083 121.730 118.700 -0.088 0.000 2.439 271 N HA 0.283 5.023 4.740 0.000 0.000 0.243 271 N C -0.514 174.863 175.510 -0.220 0.000 1.088 271 N CA -0.268 52.694 53.050 -0.146 0.000 0.940 271 N CB 0.817 39.245 38.487 -0.098 0.000 1.180 271 N HN 0.373 nan 8.380 nan 0.000 0.505 272 I N 1.563 121.881 120.570 -0.421 0.000 2.472 272 I HA 0.395 4.565 4.170 0.000 0.000 0.290 272 I C -0.141 175.646 176.117 -0.550 0.000 1.016 272 I CA -0.152 60.723 61.300 -0.708 0.000 1.348 272 I CB 0.776 38.084 38.000 -1.153 0.000 1.417 272 I HN 0.505 nan 8.210 nan 0.000 0.521 273 S N 7.475 122.875 115.700 -0.500 0.000 2.649 273 S HA 0.600 5.070 4.470 0.000 0.000 0.274 273 S C -0.984 173.359 174.600 -0.427 0.000 1.176 273 S CA -0.814 57.172 58.200 -0.357 0.000 0.988 273 S CB 0.331 63.482 63.200 -0.080 0.000 1.071 273 S HN 0.486 nan 8.310 nan 0.000 0.478 274 I N 4.201 124.472 120.570 -0.498 0.000 2.336 274 I HA 0.419 4.589 4.170 0.000 0.000 0.292 274 I C 0.008 175.741 176.117 -0.640 0.000 0.991 274 I CA -0.596 60.312 61.300 -0.653 0.000 1.227 274 I CB 1.739 39.253 38.000 -0.811 0.000 1.366 274 I HN 0.654 nan 8.210 nan 0.000 0.466 275 M N 7.685 126.871 119.600 -0.690 0.000 2.101 275 M HA 0.472 4.952 4.480 0.000 0.000 0.340 275 M C -1.454 174.425 176.300 -0.701 0.000 1.057 275 M CA -0.609 54.189 55.300 -0.836 0.000 0.984 275 M CB 0.983 33.042 32.600 -0.901 0.000 1.560 275 M HN 0.505 nan 8.290 nan 0.000 0.435 276 L N 6.390 127.193 121.223 -0.699 0.000 2.265 276 L HA 0.379 4.719 4.340 0.000 0.000 0.288 276 L C 0.503 177.055 176.870 -0.529 0.000 1.058 276 L CA -0.635 53.826 54.840 -0.632 0.000 0.809 276 L CB 0.517 42.065 42.059 -0.852 0.000 1.179 276 L HN 0.919 nan 8.230 nan 0.000 0.429 277 N N 1.652 120.046 118.700 -0.510 0.000 1.170 277 N HA -0.402 4.338 4.740 0.000 0.000 0.121 277 N C 1.113 176.165 175.510 -0.763 0.000 0.786 277 N CA 1.272 53.814 53.050 -0.846 0.000 0.876 277 N CB -0.864 36.977 38.487 -1.077 0.000 1.094 277 N HN 0.863 nan 8.380 nan 0.000 0.586 278 S N -1.339 113.823 115.700 -0.896 0.000 1.476 278 S HA -0.261 4.209 4.470 0.000 0.000 0.242 278 S C -0.468 174.105 174.600 -0.045 0.000 0.711 278 S CA 1.894 59.886 58.200 -0.347 0.000 1.268 278 S CB -0.652 62.400 63.200 -0.247 0.000 1.523 278 S HN 0.654 nan 8.310 nan 0.000 0.510 279 R N 2.091 122.608 120.500 0.029 0.000 2.360 279 R HA 0.526 4.866 4.340 0.000 0.000 0.318 279 R C -0.210 176.350 176.300 0.433 0.000 0.950 279 R CA 0.127 56.362 56.100 0.225 0.000 0.837 279 R CB 1.080 31.462 30.300 0.137 0.000 1.165 279 R HN 0.541 nan 8.270 nan 0.000 0.458 280 T N 1.826 116.638 114.554 0.430 0.000 2.859 280 T HA 0.537 4.888 4.350 0.000 0.000 0.281 280 T C 1.133 175.857 174.700 0.041 0.000 1.005 280 T CA -0.719 61.524 62.100 0.239 0.000 1.025 280 T CB 0.620 69.414 68.868 -0.123 0.000 0.977 280 T HN 0.636 nan 8.240 nan 0.000 0.458 281 I N 1.366 121.871 120.570 -0.109 0.000 4.147 281 I HA 0.511 4.681 4.170 0.000 0.000 0.329 281 I C 0.316 176.328 176.117 -0.174 0.000 1.424 281 I CA -0.666 60.547 61.300 -0.145 0.000 1.127 281 I CB 0.499 38.383 38.000 -0.193 0.000 1.128 281 I HN 0.427 nan 8.210 nan 0.000 0.417 282 S N 0.341 115.930 115.700 -0.184 0.000 2.550 282 S HA 0.323 4.793 4.470 0.000 0.000 0.270 282 S C 0.857 175.379 174.600 -0.130 0.000 1.145 282 S CA 0.107 58.216 58.200 -0.151 0.000 0.852 282 S CB 1.649 64.745 63.200 -0.173 0.000 1.119 282 S HN 0.321 nan 8.310 nan 0.000 0.465 283 S N 2.796 118.437 115.700 -0.099 0.000 2.469 283 S HA -0.082 4.388 4.470 0.000 0.000 0.238 283 S C 1.144 175.690 174.600 -0.089 0.000 0.998 283 S CA 1.061 59.207 58.200 -0.090 0.000 0.957 283 S CB -0.484 62.677 63.200 -0.065 0.000 0.764 283 S HN 0.663 nan 8.310 nan 0.000 0.514 284 N N 1.216 119.867 118.700 -0.081 0.000 2.368 284 N HA 0.137 4.877 4.740 0.000 0.000 0.176 284 N C 0.094 175.577 175.510 -0.044 0.000 1.021 284 N CA 0.271 53.291 53.050 -0.051 0.000 0.888 284 N CB -0.345 38.123 38.487 -0.033 0.000 0.995 284 N HN 0.278 nan 8.380 nan 0.000 0.437 285 V N 1.560 121.427 119.914 -0.079 0.000 2.540 285 V HA 0.117 4.237 4.120 0.000 0.000 0.297 285 V C 1.151 177.165 176.094 -0.134 0.000 1.024 285 V CA 0.335 62.617 62.300 -0.030 0.000 1.105 285 V CB 0.989 32.788 31.823 -0.039 0.000 0.938 285 V HN 0.245 nan 8.190 nan 0.000 0.482 286 A N 4.071 126.881 122.820 -0.017 0.000 2.226 286 A HA 0.486 4.806 4.320 0.000 0.000 0.207 286 A C 0.207 177.556 177.584 -0.391 0.000 1.293 286 A CA 0.255 52.140 52.037 -0.253 0.000 0.968 286 A CB 0.460 19.397 19.000 -0.104 0.000 1.044 286 A HN 0.690 nan 8.150 nan 0.000 0.493 287 Y N -2.003 118.535 120.300 0.397 0.000 2.625 287 Y HA 0.671 5.221 4.550 0.000 0.000 0.338 287 Y C -0.186 176.040 175.900 0.543 0.000 1.123 287 Y CA -0.655 57.727 58.100 0.469 0.000 1.046 287 Y CB 1.852 40.431 38.460 0.198 0.000 1.299 287 Y HN 0.246 nan 8.280 nan 0.000 0.464 288 A N 1.743 124.834 122.820 0.453 0.000 2.540 288 A HA 0.834 5.154 4.320 0.000 0.000 0.297 288 A C -1.890 175.663 177.584 -0.052 0.000 1.056 288 A CA -0.490 51.686 52.037 0.232 0.000 0.700 288 A CB 0.914 20.033 19.000 0.200 0.000 1.280 288 A HN 0.619 nan 8.150 nan 0.000 0.398 289 I N 1.581 122.112 120.570 -0.065 0.000 2.478 289 I HA 0.450 4.620 4.170 0.000 0.000 0.287 289 I C -0.334 175.559 176.117 -0.375 0.000 1.042 289 I CA -0.341 60.791 61.300 -0.281 0.000 1.067 289 I CB 2.184 40.091 38.000 -0.156 0.000 1.233 289 I HN 0.800 nan 8.210 nan 0.000 0.431 290 Q N 6.740 126.217 119.800 -0.539 0.000 2.339 290 Q HA 0.500 4.840 4.340 0.000 0.000 0.268 290 Q C -1.881 173.807 176.000 -0.519 0.000 1.027 290 Q CA -0.538 55.023 55.803 -0.404 0.000 0.759 290 Q CB 1.336 29.892 28.738 -0.305 0.000 1.244 290 Q HN 0.501 nan 8.270 nan 0.000 0.464 291 F N 2.106 121.932 119.950 -0.206 0.000 2.408 291 F HA 0.372 4.899 4.527 0.000 0.000 0.344 291 F C 0.285 175.909 175.800 -0.293 0.000 1.112 291 F CA -0.521 57.262 58.000 -0.362 0.000 1.096 291 F CB 1.493 40.274 39.000 -0.365 0.000 1.129 291 F HN 0.538 nan 8.300 nan 0.000 0.486 292 E N 4.325 124.359 120.200 -0.276 0.000 2.316 292 E HA 0.174 4.524 4.350 0.000 0.000 0.254 292 E C -1.530 174.960 176.600 -0.184 0.000 0.902 292 E CA -0.526 55.817 56.400 -0.096 0.000 0.801 292 E CB 0.936 30.611 29.700 -0.041 0.000 1.270 292 E HN 0.561 nan 8.360 nan 0.000 0.414 293 W N 2.939 124.246 121.300 0.011 0.000 2.381 293 W HA 0.418 5.078 4.660 0.000 0.000 0.329 293 W C 0.226 176.747 176.519 0.004 0.000 1.157 293 W CA -0.768 56.572 57.345 -0.009 0.000 1.240 293 W CB 1.521 30.993 29.460 0.021 0.000 1.199 293 W HN 0.441 nan 8.180 nan 0.000 0.579 294 N N 2.704 121.516 118.700 0.186 0.000 2.519 294 N HA 0.164 4.904 4.740 0.000 0.000 0.291 294 N C -1.699 173.822 175.510 0.019 0.000 1.107 294 N CA -0.516 52.586 53.050 0.087 0.000 0.904 294 N CB 2.185 40.687 38.487 0.024 0.000 1.500 294 N HN 0.190 nan 8.380 nan 0.000 0.510 295 L N 2.970 124.177 121.223 -0.028 0.000 2.350 295 L HA 0.481 4.821 4.340 0.000 0.000 0.275 295 L C -0.017 176.782 176.870 -0.119 0.000 1.099 295 L CA 0.176 54.912 54.840 -0.174 0.000 0.808 295 L CB 0.486 42.285 42.059 -0.434 0.000 1.149 295 L HN 0.667 nan 8.230 nan 0.000 0.442 296 N N 3.768 122.396 118.700 -0.120 0.000 3.111 296 N HA 0.484 5.224 4.740 0.000 0.000 0.200 296 N C -1.564 173.904 175.510 -0.070 0.000 1.464 296 N CA -0.128 52.874 53.050 -0.080 0.000 0.758 296 N CB 0.546 39.000 38.487 -0.055 0.000 1.548 296 N HN 0.846 nan 8.380 nan 0.000 0.595 297 A N 0.911 123.685 122.820 -0.078 0.000 2.288 297 A HA 0.681 5.001 4.320 0.000 0.000 0.328 297 A C 1.152 178.716 177.584 -0.034 0.000 1.123 297 A CA 0.051 52.056 52.037 -0.053 0.000 0.861 297 A CB 0.857 19.821 19.000 -0.061 0.000 1.272 297 A HN 0.546 nan 8.150 nan 0.000 0.490 298 K N -0.164 120.225 120.400 -0.018 0.000 2.148 298 K HA 0.079 4.399 4.320 0.000 0.000 0.204 298 K C 0.543 177.138 176.600 -0.009 0.000 1.050 298 K CA 2.034 58.315 56.287 -0.010 0.000 0.942 298 K CB -0.719 31.780 32.500 -0.002 0.000 0.724 298 K HN 0.952 nan 8.250 nan 0.000 0.446 299 E N -1.204 118.992 120.200 -0.007 0.000 2.412 299 E HA 0.401 4.751 4.350 0.000 0.000 0.279 299 E C -0.724 175.872 176.600 -0.008 0.000 0.984 299 E CA -0.492 55.906 56.400 -0.003 0.000 0.788 299 E CB 1.340 31.046 29.700 0.010 0.000 1.277 299 E HN 0.102 nan 8.360 nan 0.000 0.455 300 S N 0.893 116.589 115.700 -0.006 0.000 2.560 300 S HA 0.103 4.573 4.470 0.000 0.000 0.284 300 S C -1.716 172.904 174.600 0.034 0.000 1.327 300 S CA -0.656 57.538 58.200 -0.010 0.000 1.055 300 S CB 0.490 63.692 63.200 0.003 0.000 0.868 300 S HN 0.488 nan 8.310 nan 0.000 0.506 301 P HA 0.080 nan 4.420 nan 0.000 0.217 301 P C 0.196 177.661 177.300 0.275 0.000 1.151 301 P CA 1.159 64.349 63.100 0.149 0.000 0.828 301 P CB 0.158 31.906 31.700 0.081 0.000 0.788 302 E N -1.394 118.922 120.200 0.194 0.000 2.299 302 E HA 0.328 4.678 4.350 0.000 0.000 0.260 302 E C 0.501 177.145 176.600 0.074 0.000 0.944 302 E CA -0.201 56.312 56.400 0.189 0.000 0.815 302 E CB 1.477 31.300 29.700 0.205 0.000 1.252 302 E HN -0.059 nan 8.360 nan 0.000 0.418 303 S N -0.314 115.402 115.700 0.025 0.000 2.632 303 S HA 0.216 4.686 4.470 0.000 0.000 0.237 303 S C 0.488 175.089 174.600 0.003 0.000 1.037 303 S CA -0.252 57.942 58.200 -0.011 0.000 1.009 303 S CB 0.402 63.562 63.200 -0.066 0.000 0.974 303 S HN 0.333 nan 8.310 nan 0.000 0.544 304 N N 0.285 119.000 118.700 0.025 0.000 2.972 304 N HA 0.520 5.260 4.740 0.000 0.000 0.262 304 N C -1.709 173.825 175.510 0.040 0.000 1.478 304 N CA -0.846 52.219 53.050 0.024 0.000 0.841 304 N CB 1.205 39.701 38.487 0.015 0.000 1.512 304 N HN 0.051 nan 8.380 nan 0.000 0.548 305 I N 1.341 121.925 120.570 0.025 0.000 2.668 305 I HA 0.285 4.455 4.170 0.000 0.000 0.285 305 I C 0.427 176.567 176.117 0.038 0.000 1.168 305 I CA 0.523 61.834 61.300 0.019 0.000 1.424 305 I CB -0.198 37.804 38.000 0.004 0.000 1.377 305 I HN 0.481 nan 8.210 nan 0.000 0.560 306 A N 4.236 127.083 122.820 0.044 0.000 2.429 306 A HA 0.501 4.821 4.320 0.000 0.000 0.289 306 A C -0.012 177.603 177.584 0.050 0.000 1.043 306 A CA -0.701 51.384 52.037 0.081 0.000 0.722 306 A CB 1.065 20.171 19.000 0.175 0.000 1.243 306 A HN 0.618 nan 8.150 nan 0.000 0.415 307 T N 3.261 117.834 114.554 0.032 0.000 2.666 307 T HA 0.122 4.472 4.350 0.000 0.000 0.265 307 T C 0.240 174.951 174.700 0.019 0.000 1.009 307 T CA 0.393 62.490 62.100 -0.005 0.000 1.238 307 T CB -0.999 67.864 68.868 -0.009 0.000 0.969 307 T HN 0.743 nan 8.240 nan 0.000 0.515 308 L N 6.689 127.858 121.223 -0.090 0.000 2.410 308 L HA 0.512 4.852 4.340 0.000 0.000 0.273 308 L C 0.378 177.194 176.870 -0.091 0.000 1.144 308 L CA -0.091 54.651 54.840 -0.163 0.000 0.863 308 L CB 0.518 42.235 42.059 -0.569 0.000 1.140 308 L HN 0.917 nan 8.230 nan 0.000 0.463 309 T N 0.287 114.888 114.554 0.078 0.000 2.952 309 T HA 0.499 4.849 4.350 0.000 0.000 0.305 309 T C -0.322 174.429 174.700 0.085 0.000 1.064 309 T CA -0.455 61.650 62.100 0.007 0.000 1.008 309 T CB 1.654 70.522 68.868 0.001 0.000 1.078 309 T HN 0.667 nan 8.240 nan 0.000 0.459 310 T N 0.041 114.566 114.554 -0.048 0.000 2.794 310 T HA 0.589 4.939 4.350 0.000 0.000 0.280 310 T C 0.438 175.178 174.700 0.066 0.000 0.987 310 T CA -0.588 61.528 62.100 0.025 0.000 0.993 310 T CB 1.249 70.024 68.868 -0.154 0.000 0.939 310 T HN 0.996 nan 8.240 nan 0.000 0.449 311 S N 4.294 120.067 115.700 0.122 0.000 2.561 311 S HA 0.144 4.614 4.470 0.000 0.000 0.294 311 S C -2.235 172.379 174.600 0.025 0.000 1.294 311 S CA -0.749 57.507 58.200 0.095 0.000 1.055 311 S CB -0.653 62.652 63.200 0.176 0.000 0.819 311 S HN 0.657 nan 8.310 nan 0.000 0.503 312 P HA 0.127 nan 4.420 nan 0.000 0.261 312 P C -1.011 175.977 177.300 -0.519 0.000 1.183 312 P CA 0.199 63.070 63.100 -0.382 0.000 0.761 312 P CB 0.004 31.462 31.700 -0.404 0.000 0.785 313 F N 5.557 125.178 119.950 -0.548 0.000 2.427 313 F HA 0.518 5.045 4.527 0.000 0.000 0.348 313 F C -1.128 174.498 175.800 -0.291 0.000 1.125 313 F CA -1.355 56.367 58.000 -0.463 0.000 0.989 313 F CB 0.471 39.398 39.000 -0.121 0.000 1.165 313 F HN 0.119 nan 8.300 nan 0.000 0.442 314 F N 7.358 126.947 119.950 -0.602 0.000 2.385 314 F HA 0.612 5.139 4.527 0.000 0.000 0.336 314 F C -0.325 175.053 175.800 -0.704 0.000 1.100 314 F CA -0.831 56.862 58.000 -0.511 0.000 1.116 314 F CB 0.854 39.697 39.000 -0.262 0.000 1.166 314 F HN 0.453 nan 8.300 nan 0.000 0.511 315 F N -1.231 118.545 119.950 -0.290 0.000 2.754 315 F HA 0.879 5.406 4.527 0.000 0.000 0.320 315 F C -1.094 174.641 175.800 -0.108 0.000 1.156 315 F CA -1.411 56.454 58.000 -0.225 0.000 0.950 315 F CB 1.589 40.505 39.000 -0.141 0.000 1.388 315 F HN 0.270 nan 8.300 nan 0.000 0.485 316 S N -0.049 115.731 115.700 0.134 0.000 2.543 316 S HA 0.631 5.101 4.470 0.000 0.000 0.273 316 S C -2.065 172.616 174.600 0.135 0.000 1.152 316 S CA -0.747 57.432 58.200 -0.035 0.000 0.910 316 S CB 1.651 64.823 63.200 -0.047 0.000 1.105 316 S HN 0.934 nan 8.310 nan 0.000 0.465 317 Y N -0.436 119.967 120.300 0.171 0.000 2.553 317 Y HA 0.749 5.299 4.550 0.000 0.000 0.347 317 Y C -0.824 175.218 175.900 0.236 0.000 1.019 317 Y CA -1.723 56.503 58.100 0.210 0.000 1.032 317 Y CB 0.215 38.714 38.460 0.065 0.000 1.284 317 Y HN 0.548 nan 8.280 nan 0.000 0.466 318 I N 4.656 125.586 120.570 0.599 0.000 2.598 318 I HA 0.188 4.358 4.170 0.000 0.000 0.284 318 I C 0.563 176.922 176.117 0.404 0.000 1.140 318 I CA 0.005 61.502 61.300 0.327 0.000 1.420 318 I CB 0.359 38.408 38.000 0.081 0.000 1.387 318 I HN 0.776 nan 8.210 nan 0.000 0.553 319 R N 4.350 125.004 120.500 0.257 0.000 2.691 319 R HA 0.575 4.915 4.340 0.000 0.000 0.259 319 R C -0.471 175.884 176.300 0.091 0.000 1.048 319 R CA -0.902 55.336 56.100 0.229 0.000 1.086 319 R CB 1.016 31.416 30.300 0.167 0.000 1.166 319 R HN 0.387 nan 8.270 nan 0.000 0.526 320 E N -0.160 120.071 120.200 0.052 0.000 2.371 320 E HA 0.033 4.383 4.350 0.000 0.000 0.257 320 E C -0.472 176.123 176.600 -0.007 0.000 1.134 320 E CA 0.086 56.506 56.400 0.033 0.000 0.919 320 E CB 1.033 30.744 29.700 0.019 0.000 1.025 320 E HN 0.646 nan 8.360 nan 0.000 0.438 321 D N 0.915 121.318 120.400 0.006 0.000 2.213 321 D HA 0.064 4.704 4.640 0.000 0.000 0.205 321 D C -0.083 176.199 176.300 -0.030 0.000 0.961 321 D CA 0.882 54.874 54.000 -0.014 0.000 0.853 321 D CB 0.345 41.145 40.800 0.000 0.000 0.967 321 D HN 0.457 nan 8.370 nan 0.000 0.496 322 D N -2.894 117.495 120.400 -0.018 0.000 3.545 322 D HA -0.063 4.577 4.640 0.000 0.000 0.316 322 D C -0.280 176.025 176.300 0.008 0.000 0.386 322 D CA 0.136 54.122 54.000 -0.024 0.000 0.804 322 D CB -0.578 40.201 40.800 -0.034 0.000 1.537 322 D HN -0.032 nan 8.370 nan 0.000 0.473 323 N N 0.000 118.712 118.700 0.021 0.000 1.763 323 N HA 0.000 4.740 4.740 0.000 0.000 0.220 323 N CA 0.000 53.059 53.050 0.016 0.000 0.885 323 N CB 0.000 38.506 38.487 0.032 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667