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 2ftk_1_B DATA FIRST_RESID 211 DATA SEQUENCE NISDTALTNE LIHLLGHSRH DWMNKLQLIK GNLSLQKYDR VFEMIEEMVI DATA SEQUENCE DAKHESKLSN LKTPHLAFDF LTFNWKTHYM TLEYEVLGEI KDLSAYDQKL DATA SEQUENCE AKLMRKLFHL FDQAVSRESE NHLTVSLQTD HPDRQLILYL DFHGAFADPS DATA SEQUENCE AFDDIRQNGY EDVDIMRFEI TSHECLIEIG LD 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 211 N HA 0.000 nan 4.740 nan 0.000 0.220 211 N C 0.000 175.516 175.510 0.009 0.000 1.280 211 N CA 0.000 53.055 53.050 0.008 0.000 0.885 211 N CB 0.000 38.492 38.487 0.009 0.000 1.341 212 I N -0.175 120.401 120.570 0.010 0.000 2.649 212 I HA 0.391 4.561 4.170 0.001 0.000 0.289 212 I C 0.150 176.274 176.117 0.013 0.000 1.222 212 I CA -0.685 60.621 61.300 0.011 0.000 1.046 212 I CB 1.176 39.182 38.000 0.010 0.000 1.272 212 I HN 0.305 nan 8.210 nan 0.000 0.425 213 S N 2.849 118.559 115.700 0.015 0.000 2.614 213 S HA 0.327 4.798 4.470 0.001 0.000 0.265 213 S C -0.315 174.295 174.600 0.016 0.000 1.303 213 S CA -0.765 57.445 58.200 0.017 0.000 1.000 213 S CB 0.329 63.541 63.200 0.021 0.000 0.935 213 S HN 0.625 nan 8.310 nan 0.000 0.551 214 D N 1.354 121.764 120.400 0.016 0.000 2.472 214 D HA -0.002 4.638 4.640 0.001 0.000 0.237 214 D C 1.093 177.404 176.300 0.019 0.000 1.141 214 D CA 0.257 54.266 54.000 0.015 0.000 0.875 214 D CB 0.521 41.328 40.800 0.013 0.000 1.192 214 D HN 0.549 nan 8.370 nan 0.000 0.450 215 T N 1.073 115.637 114.554 0.016 0.000 2.962 215 T HA -0.096 4.255 4.350 0.001 0.000 0.270 215 T C 1.707 176.419 174.700 0.021 0.000 1.088 215 T CA 1.402 63.513 62.100 0.018 0.000 1.127 215 T CB 0.070 68.946 68.868 0.014 0.000 0.883 215 T HN 0.487 nan 8.240 nan 0.000 0.493 216 A N 1.223 124.055 122.820 0.020 0.000 1.855 216 A HA 0.103 4.423 4.320 0.001 0.000 0.215 216 A C 2.247 179.851 177.584 0.032 0.000 1.191 216 A CA 1.549 53.599 52.037 0.021 0.000 0.613 216 A CB -0.917 18.092 19.000 0.016 0.000 0.829 216 A HN 0.608 nan 8.150 nan 0.000 0.442 217 L N -0.686 120.556 121.223 0.032 0.000 1.994 217 L HA -0.147 4.194 4.340 0.001 0.000 0.208 217 L C 2.375 179.280 176.870 0.058 0.000 1.071 217 L CA 2.654 57.520 54.840 0.043 0.000 0.745 217 L CB -0.970 41.109 42.059 0.032 0.000 0.892 217 L HN 0.340 nan 8.230 nan 0.000 0.431 218 T N 0.436 115.018 114.554 0.047 0.000 2.714 218 T HA -0.245 4.105 4.350 0.001 0.000 0.268 218 T C 1.794 176.530 174.700 0.061 0.000 1.036 218 T CA 1.960 64.090 62.100 0.050 0.000 1.148 218 T CB -0.452 68.437 68.868 0.036 0.000 0.856 218 T HN 0.456 nan 8.240 nan 0.000 0.462 219 N N -0.014 118.721 118.700 0.058 0.000 2.409 219 N HA -0.034 4.706 4.740 0.001 0.000 0.179 219 N C 1.855 177.426 175.510 0.103 0.000 1.032 219 N CA 0.552 53.641 53.050 0.065 0.000 0.898 219 N CB 0.134 38.645 38.487 0.041 0.000 0.971 219 N HN 0.411 nan 8.380 nan 0.000 0.441 220 E N 1.175 121.442 120.200 0.112 0.000 2.051 220 E HA -0.095 4.255 4.350 0.001 0.000 0.189 220 E C 2.085 178.818 176.600 0.221 0.000 0.979 220 E CA 0.225 56.728 56.400 0.172 0.000 0.803 220 E CB -0.284 29.511 29.700 0.157 0.000 0.761 220 E HN 0.318 nan 8.360 nan 0.000 0.451 221 L N 0.881 122.207 121.223 0.171 0.000 2.079 221 L HA -0.136 4.205 4.340 0.001 0.000 0.210 221 L C 2.229 179.180 176.870 0.134 0.000 1.081 221 L CA 1.226 56.165 54.840 0.165 0.000 0.752 221 L CB -0.210 41.924 42.059 0.125 0.000 0.896 221 L HN 0.031 nan 8.230 nan 0.000 0.433 222 I N -0.734 119.906 120.570 0.116 0.000 2.315 222 I HA -0.301 3.869 4.170 0.001 0.000 0.248 222 I C 2.582 178.750 176.117 0.085 0.000 1.117 222 I CA 1.423 62.772 61.300 0.082 0.000 1.404 222 I CB -0.815 37.227 38.000 0.071 0.000 1.071 222 I HN 0.478 nan 8.210 nan 0.000 0.419 223 H N 1.702 120.800 119.070 0.048 0.000 2.357 223 H HA -0.106 4.451 4.556 0.001 0.000 0.301 223 H C 2.308 177.693 175.328 0.094 0.000 1.082 223 H CA 1.463 57.542 56.048 0.051 0.000 1.342 223 H CB 0.208 30.031 29.762 0.103 0.000 1.389 223 H HN 0.266 nan 8.280 nan 0.000 0.511 224 L N 0.347 121.640 121.223 0.117 0.000 1.988 224 L HA -0.185 4.155 4.340 0.001 0.000 0.207 224 L C 2.947 179.715 176.870 -0.170 0.000 1.071 224 L CA 0.753 55.610 54.840 0.028 0.000 0.744 224 L CB -0.605 41.592 42.059 0.230 0.000 0.893 224 L HN 0.229 nan 8.230 nan 0.000 0.433 225 L N 0.063 121.262 121.223 -0.039 0.000 2.129 225 L HA -0.208 4.132 4.340 0.001 0.000 0.212 225 L C 2.646 179.429 176.870 -0.144 0.000 1.087 225 L CA 1.340 56.152 54.840 -0.047 0.000 0.757 225 L CB -1.138 40.928 42.059 0.012 0.000 0.896 225 L HN 0.381 nan 8.230 nan 0.000 0.434 226 G N -1.076 107.601 108.800 -0.205 0.000 2.446 226 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 226 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 226 G C 1.132 175.770 174.900 -0.437 0.000 1.168 226 G CA 1.044 45.969 45.100 -0.293 0.000 0.771 226 G HN 0.419 nan 8.290 nan 0.000 0.551 227 H N -0.114 118.546 119.070 -0.682 0.000 2.299 227 H HA 0.016 4.572 4.556 0.000 0.000 0.302 227 H C 2.960 177.863 175.328 -0.707 0.000 1.078 227 H CA 1.475 56.934 56.048 -0.981 0.000 1.323 227 H CB -0.368 28.090 29.762 -2.174 0.000 1.381 227 H HN 0.367 nan 8.280 nan 0.000 0.498 228 S N 0.078 115.439 115.700 -0.565 0.000 2.372 228 S HA -0.302 4.169 4.470 0.001 0.000 0.227 228 S C 2.262 176.984 174.600 0.203 0.000 1.044 228 S CA 1.899 60.119 58.200 0.034 0.000 1.050 228 S CB -0.183 63.135 63.200 0.197 0.000 0.901 228 S HN 0.411 nan 8.310 nan 0.000 0.447 229 R N 0.088 120.636 120.500 0.080 0.000 2.080 229 R HA -0.171 4.169 4.340 0.001 0.000 0.236 229 R C 2.511 178.878 176.300 0.111 0.000 1.137 229 R CA 2.063 58.233 56.100 0.116 0.000 0.943 229 R CB -0.850 29.457 30.300 0.010 0.000 0.846 229 R HN 0.624 nan 8.270 nan 0.000 0.431 230 H N 0.507 119.533 119.070 -0.072 0.000 2.353 230 H HA -0.156 4.401 4.556 0.001 0.000 0.298 230 H C 1.141 176.461 175.328 -0.013 0.000 1.103 230 H CA 2.226 58.232 56.048 -0.071 0.000 1.293 230 H CB -0.178 29.490 29.762 -0.157 0.000 1.372 230 H HN 0.324 nan 8.280 nan 0.000 0.501 231 D N -0.054 120.469 120.400 0.205 0.000 2.088 231 D HA -0.181 4.460 4.640 0.001 0.000 0.191 231 D C 2.274 178.550 176.300 -0.040 0.000 0.992 231 D CA 1.302 55.362 54.000 0.100 0.000 0.831 231 D CB -0.989 39.840 40.800 0.048 0.000 0.973 231 D HN 0.446 nan 8.370 nan 0.000 0.447 232 W N 0.474 121.805 121.300 0.052 0.000 2.331 232 W HA -0.158 4.503 4.660 0.000 0.000 0.291 232 W C 2.396 178.897 176.519 -0.029 0.000 1.214 232 W CA 0.415 57.769 57.345 0.015 0.000 1.228 232 W CB -0.263 29.205 29.460 0.013 0.000 1.135 232 W HN 0.002 nan 8.180 nan 0.000 0.537 233 M N -0.294 119.378 119.600 0.120 0.000 2.229 233 M HA -0.175 4.306 4.480 0.001 0.000 0.264 233 M C 1.547 177.824 176.300 -0.039 0.000 1.063 233 M CA 1.395 56.698 55.300 0.005 0.000 1.114 233 M CB -1.511 31.021 32.600 -0.112 0.000 1.387 233 M HN 0.171 nan 8.290 nan 0.000 0.420 234 N N 0.176 118.835 118.700 -0.068 0.000 2.135 234 N HA -0.099 4.641 4.740 0.001 0.000 0.186 234 N C 1.596 177.086 175.510 -0.034 0.000 1.027 234 N CA 0.921 53.934 53.050 -0.062 0.000 0.849 234 N CB 0.020 38.481 38.487 -0.043 0.000 1.002 234 N HN 0.426 nan 8.380 nan 0.000 0.425 235 K N 1.213 121.589 120.400 -0.041 0.000 2.103 235 K HA -0.067 4.253 4.320 0.001 0.000 0.207 235 K C 2.137 178.760 176.600 0.037 0.000 1.048 235 K CA 0.762 57.028 56.287 -0.035 0.000 0.930 235 K CB -0.177 32.256 32.500 -0.112 0.000 0.716 235 K HN 0.197 nan 8.250 nan 0.000 0.444 236 L N 0.841 122.111 121.223 0.079 0.000 2.093 236 L HA -0.187 4.153 4.340 0.001 0.000 0.208 236 L C 2.720 179.601 176.870 0.019 0.000 1.085 236 L CA 0.895 55.774 54.840 0.064 0.000 0.755 236 L CB -0.358 41.741 42.059 0.067 0.000 0.904 236 L HN 0.193 nan 8.230 nan 0.000 0.435 237 Q N 0.852 120.653 119.800 0.002 0.000 2.112 237 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 237 Q C 2.109 178.105 176.000 -0.008 0.000 0.987 237 Q CA 1.893 57.689 55.803 -0.012 0.000 0.858 237 Q CB -0.407 28.315 28.738 -0.026 0.000 0.905 237 Q HN 0.460 nan 8.270 nan 0.000 0.420 238 L N -0.587 120.631 121.223 -0.009 0.000 1.994 238 L HA -0.170 4.170 4.340 0.001 0.000 0.208 238 L C 2.468 179.336 176.870 -0.003 0.000 1.071 238 L CA 1.239 56.074 54.840 -0.009 0.000 0.745 238 L CB -0.551 41.498 42.059 -0.017 0.000 0.892 238 L HN 0.259 nan 8.230 nan 0.000 0.431 239 I N -0.105 120.466 120.570 0.000 0.000 2.099 239 I HA -0.341 3.830 4.170 0.001 0.000 0.239 239 I C 2.778 178.892 176.117 -0.004 0.000 1.066 239 I CA 1.543 62.840 61.300 -0.006 0.000 1.324 239 I CB -0.402 37.595 38.000 -0.005 0.000 1.037 239 I HN 0.283 nan 8.210 nan 0.000 0.401 240 K N 1.114 121.513 120.400 -0.002 0.000 2.032 240 K HA -0.188 4.133 4.320 0.001 0.000 0.209 240 K C 2.103 178.707 176.600 0.007 0.000 1.048 240 K CA 1.806 58.093 56.287 0.001 0.000 0.927 240 K CB -0.459 32.040 32.500 -0.002 0.000 0.712 240 K HN 0.406 nan 8.250 nan 0.000 0.441 241 G N 0.917 109.719 108.800 0.003 0.000 2.491 241 G HA2 -0.297 3.663 3.960 0.001 0.000 0.218 241 G HA3 -0.297 3.663 3.960 0.001 0.000 0.218 241 G C 1.221 176.127 174.900 0.010 0.000 1.180 241 G CA 1.259 46.361 45.100 0.003 0.000 0.774 241 G HN 0.360 nan 8.290 nan 0.000 0.562 242 N N -0.155 118.553 118.700 0.013 0.000 2.396 242 N HA -0.008 4.733 4.740 0.001 0.000 0.180 242 N C 1.851 177.394 175.510 0.055 0.000 1.028 242 N CA 0.307 53.370 53.050 0.021 0.000 0.893 242 N CB -0.186 38.314 38.487 0.021 0.000 0.967 242 N HN 0.265 nan 8.380 nan 0.000 0.440 243 L N 0.010 121.272 121.223 0.065 0.000 2.141 243 L HA 0.018 4.359 4.340 0.001 0.000 0.209 243 L C 1.805 178.759 176.870 0.139 0.000 1.094 243 L CA 1.448 56.364 54.840 0.127 0.000 0.763 243 L CB -0.474 41.616 42.059 0.051 0.000 0.908 243 L HN 0.012 nan 8.230 nan 0.000 0.437 244 S N -0.729 115.011 115.700 0.066 0.000 2.395 244 S HA 0.027 4.498 4.470 0.001 0.000 0.225 244 S C 1.702 176.314 174.600 0.020 0.000 1.027 244 S CA 0.800 59.028 58.200 0.047 0.000 0.965 244 S CB -0.255 62.959 63.200 0.022 0.000 0.812 244 S HN 0.407 nan 8.310 nan 0.000 0.482 245 L N 1.449 122.673 121.223 0.001 0.000 2.622 245 L HA 0.056 4.396 4.340 0.001 0.000 0.233 245 L C 0.339 177.156 176.870 -0.088 0.000 1.156 245 L CA 0.446 55.267 54.840 -0.032 0.000 0.866 245 L CB -0.716 41.326 42.059 -0.028 0.000 0.980 245 L HN 0.387 nan 8.230 nan 0.000 0.448 246 Q N 0.052 119.789 119.800 -0.105 0.000 2.475 246 Q HA -0.201 4.139 4.340 0.001 0.000 0.280 246 Q C -0.147 175.541 176.000 -0.520 0.000 1.234 246 Q CA 0.618 56.178 55.803 -0.405 0.000 0.873 246 Q CB -1.230 27.265 28.738 -0.405 0.000 1.256 246 Q HN 0.537 nan 8.270 nan 0.000 0.475 247 K N 0.365 120.649 120.400 -0.193 0.000 2.997 247 K HA 0.103 4.424 4.320 0.001 0.000 0.249 247 K C 0.269 176.918 176.600 0.081 0.000 1.284 247 K CA -0.315 55.920 56.287 -0.088 0.000 1.245 247 K CB 0.140 32.626 32.500 -0.024 0.000 1.670 247 K HN 0.172 nan 8.250 nan 0.000 0.385 248 Y N 1.425 121.771 120.300 0.076 0.000 2.102 248 Y HA -0.282 4.268 4.550 0.001 0.000 0.280 248 Y C 1.461 177.538 175.900 0.294 0.000 1.178 248 Y CA 1.196 59.384 58.100 0.145 0.000 1.146 248 Y CB -0.913 37.668 38.460 0.201 0.000 0.968 248 Y HN 0.381 nan 8.280 nan 0.000 0.504 249 D N -0.706 119.926 120.400 0.387 0.000 2.158 249 D HA -0.182 4.459 4.640 0.001 0.000 0.197 249 D C 2.255 178.718 176.300 0.271 0.000 0.995 249 D CA 1.599 55.782 54.000 0.305 0.000 0.846 249 D CB -0.171 40.707 40.800 0.129 0.000 0.941 249 D HN 0.059 nan 8.370 nan 0.000 0.456 250 R N 0.697 121.306 120.500 0.180 0.000 2.092 250 R HA -0.029 4.312 4.340 0.001 0.000 0.231 250 R C 1.791 178.157 176.300 0.111 0.000 1.119 250 R CA 0.796 56.964 56.100 0.114 0.000 0.970 250 R CB -0.781 29.556 30.300 0.061 0.000 0.864 250 R HN 0.099 nan 8.270 nan 0.000 0.440 251 V N 0.530 120.507 119.914 0.105 0.000 2.261 251 V HA -0.229 3.892 4.120 0.001 0.000 0.246 251 V C 1.967 178.042 176.094 -0.031 0.000 1.047 251 V CA 2.090 64.383 62.300 -0.012 0.000 1.015 251 V CB -0.581 31.166 31.823 -0.126 0.000 0.642 251 V HN 0.221 nan 8.190 nan 0.000 0.446 252 F N 0.531 120.507 119.950 0.043 0.000 2.161 252 F HA -0.183 4.345 4.527 0.001 0.000 0.300 252 F C 2.414 178.226 175.800 0.021 0.000 1.089 252 F CA 1.825 59.841 58.000 0.028 0.000 1.282 252 F CB -0.605 38.410 39.000 0.025 0.000 1.010 252 F HN 0.231 nan 8.300 nan 0.000 0.485 253 E N 0.159 120.491 120.200 0.219 0.000 2.038 253 E HA -0.257 4.093 4.350 0.001 0.000 0.195 253 E C 2.262 178.903 176.600 0.069 0.000 1.000 253 E CA 1.799 58.269 56.400 0.115 0.000 0.803 253 E CB -0.370 29.378 29.700 0.080 0.000 0.750 253 E HN 0.436 nan 8.360 nan 0.000 0.448 254 M N 0.484 120.114 119.600 0.050 0.000 2.065 254 M HA -0.194 4.286 4.480 0.001 0.000 0.259 254 M C 2.536 178.850 176.300 0.023 0.000 1.069 254 M CA 1.515 56.826 55.300 0.019 0.000 1.110 254 M CB -0.594 32.009 32.600 0.006 0.000 1.328 254 M HN 0.129 nan 8.290 nan 0.000 0.405 255 I N 0.012 120.600 120.570 0.030 0.000 2.248 255 I HA -0.283 3.887 4.170 0.001 0.000 0.248 255 I C 2.568 178.719 176.117 0.057 0.000 1.107 255 I CA 1.194 62.520 61.300 0.043 0.000 1.373 255 I CB -0.522 37.489 38.000 0.017 0.000 1.055 255 I HN 0.326 nan 8.210 nan 0.000 0.418 256 E N 0.814 121.053 120.200 0.065 0.000 2.106 256 E HA -0.199 4.152 4.350 0.001 0.000 0.192 256 E C 2.034 178.646 176.600 0.020 0.000 0.984 256 E CA 1.094 57.525 56.400 0.051 0.000 0.806 256 E CB -0.151 29.585 29.700 0.060 0.000 0.750 256 E HN 0.565 nan 8.360 nan 0.000 0.458 257 E N 0.225 120.431 120.200 0.011 0.000 2.058 257 E HA -0.180 4.170 4.350 0.001 0.000 0.194 257 E C 2.220 178.803 176.600 -0.028 0.000 0.997 257 E CA 1.114 57.505 56.400 -0.015 0.000 0.801 257 E CB -0.230 29.456 29.700 -0.023 0.000 0.746 257 E HN 0.259 nan 8.360 nan 0.000 0.450 258 M N 0.543 120.135 119.600 -0.013 0.000 2.080 258 M HA -0.172 4.308 4.480 0.001 0.000 0.260 258 M C 2.496 178.820 176.300 0.040 0.000 1.068 258 M CA 1.214 56.509 55.300 -0.009 0.000 1.109 258 M CB -0.243 32.385 32.600 0.046 0.000 1.342 258 M HN -0.009 nan 8.290 nan 0.000 0.405 259 V N 0.175 120.120 119.914 0.052 0.000 2.343 259 V HA -0.265 3.855 4.120 0.001 0.000 0.247 259 V C 2.218 178.300 176.094 -0.020 0.000 1.051 259 V CA 1.601 63.928 62.300 0.046 0.000 1.036 259 V CB -0.563 31.283 31.823 0.038 0.000 0.654 259 V HN 0.317 nan 8.190 nan 0.000 0.451 260 I N 0.173 120.706 120.570 -0.063 0.000 2.113 260 I HA -0.212 3.958 4.170 0.001 0.000 0.238 260 I C 2.227 178.206 176.117 -0.230 0.000 1.070 260 I CA 1.632 62.829 61.300 -0.170 0.000 1.332 260 I CB -0.665 37.264 38.000 -0.119 0.000 1.044 260 I HN 0.274 nan 8.210 nan 0.000 0.402 261 D N 0.368 120.695 120.400 -0.122 0.000 2.157 261 D HA -0.255 4.385 4.640 0.001 0.000 0.191 261 D C 2.213 178.474 176.300 -0.065 0.000 1.004 261 D CA 1.849 55.786 54.000 -0.106 0.000 0.854 261 D CB -0.284 40.451 40.800 -0.108 0.000 0.936 261 D HN 0.399 nan 8.370 nan 0.000 0.446 262 A N 0.618 123.434 122.820 -0.008 0.000 1.902 262 A HA -0.224 4.097 4.320 0.001 0.000 0.217 262 A C 2.084 179.696 177.584 0.047 0.000 1.181 262 A CA 2.085 54.168 52.037 0.076 0.000 0.623 262 A CB -0.544 18.541 19.000 0.143 0.000 0.818 262 A HN 0.252 nan 8.150 nan 0.000 0.443 263 K N -1.086 119.282 120.400 -0.053 0.000 2.020 263 K HA -0.270 4.050 4.320 0.001 0.000 0.212 263 K C 1.941 178.547 176.600 0.011 0.000 1.050 263 K CA 1.922 58.162 56.287 -0.077 0.000 0.929 263 K CB -0.373 31.991 32.500 -0.226 0.000 0.714 263 K HN 0.607 nan 8.250 nan 0.000 0.443 264 H N 0.312 119.430 119.070 0.081 0.000 2.457 264 H HA -0.059 4.497 4.556 0.001 0.000 0.294 264 H C 1.922 177.411 175.328 0.268 0.000 1.064 264 H CA 1.207 57.339 56.048 0.139 0.000 1.330 264 H CB -0.029 29.776 29.762 0.072 0.000 1.395 264 H HN 0.470 nan 8.280 nan 0.000 0.541 265 E N 0.515 120.909 120.200 0.324 0.000 2.077 265 E HA -0.139 4.211 4.350 0.001 0.000 0.193 265 E C 2.329 179.084 176.600 0.258 0.000 0.989 265 E CA 1.420 58.036 56.400 0.360 0.000 0.800 265 E CB 0.250 30.097 29.700 0.245 0.000 0.746 265 E HN 0.455 nan 8.360 nan 0.000 0.452 266 S N 0.291 116.106 115.700 0.192 0.000 2.395 266 S HA -0.082 4.389 4.470 0.001 0.000 0.225 266 S C 1.758 176.442 174.600 0.140 0.000 1.027 266 S CA 0.617 58.905 58.200 0.146 0.000 0.965 266 S CB -0.078 63.189 63.200 0.112 0.000 0.812 266 S HN 0.114 nan 8.310 nan 0.000 0.482 267 K N 0.803 121.303 120.400 0.168 0.000 2.032 267 K HA -0.021 4.299 4.320 0.001 0.000 0.209 267 K C 2.124 178.803 176.600 0.130 0.000 1.048 267 K CA 1.427 57.806 56.287 0.152 0.000 0.927 267 K CB -0.591 32.029 32.500 0.200 0.000 0.712 267 K HN 0.308 nan 8.250 nan 0.000 0.441 268 L N 1.308 122.629 121.223 0.163 0.000 2.079 268 L HA -0.155 4.186 4.340 0.001 0.000 0.210 268 L C 1.808 178.706 176.870 0.047 0.000 1.081 268 L CA 1.738 56.627 54.840 0.083 0.000 0.752 268 L CB -0.299 41.790 42.059 0.049 0.000 0.896 268 L HN -0.015 nan 8.230 nan 0.000 0.433 269 S N -0.508 115.241 115.700 0.083 0.000 2.607 269 S HA 0.019 4.489 4.470 0.001 0.000 0.224 269 S C 0.932 175.566 174.600 0.058 0.000 0.969 269 S CA 0.700 58.942 58.200 0.069 0.000 0.927 269 S CB -0.466 62.791 63.200 0.095 0.000 0.772 269 S HN 0.559 nan 8.310 nan 0.000 0.533 270 N N 0.523 119.259 118.700 0.060 0.000 2.282 270 N HA 0.331 5.071 4.740 0.001 0.000 0.240 270 N C 0.219 175.755 175.510 0.043 0.000 1.182 270 N CA 0.046 53.127 53.050 0.052 0.000 0.874 270 N CB 0.445 38.967 38.487 0.059 0.000 1.126 270 N HN 0.241 nan 8.380 nan 0.000 0.516 271 L N -0.091 121.153 121.223 0.034 0.000 2.667 271 L HA 0.283 4.623 4.340 0.001 0.000 0.232 271 L C 0.431 177.318 176.870 0.030 0.000 1.138 271 L CA -0.046 54.810 54.840 0.028 0.000 0.921 271 L CB -0.107 41.959 42.059 0.011 0.000 1.180 271 L HN 0.073 nan 8.230 nan 0.000 0.487 272 K N 0.908 121.325 120.400 0.028 0.000 3.088 272 K HA -0.177 4.144 4.320 0.001 0.000 0.273 272 K C 0.255 176.873 176.600 0.029 0.000 1.111 272 K CA 1.052 57.356 56.287 0.029 0.000 0.803 272 K CB -1.471 31.051 32.500 0.038 0.000 1.226 272 K HN 0.516 nan 8.250 nan 0.000 0.485 273 T N -2.770 111.793 114.554 0.014 0.000 3.427 273 T HA 0.283 4.633 4.350 0.001 0.000 0.306 273 T C -1.342 173.348 174.700 -0.016 0.000 1.733 273 T CA -1.564 60.541 62.100 0.009 0.000 1.599 273 T CB 1.175 70.036 68.868 -0.012 0.000 0.964 273 T HN -0.161 nan 8.240 nan 0.000 0.701 274 P HA -0.220 nan 4.420 nan 0.000 0.214 274 P C 1.290 178.539 177.300 -0.085 0.000 1.163 274 P CA 1.424 64.478 63.100 -0.077 0.000 0.889 274 P CB -0.024 31.582 31.700 -0.158 0.000 0.790 275 H N -0.705 118.372 119.070 0.011 0.000 2.387 275 H HA -0.104 4.452 4.556 0.000 0.000 0.299 275 H C 2.203 177.542 175.328 0.018 0.000 1.099 275 H CA 1.206 57.269 56.048 0.025 0.000 1.315 275 H CB -0.783 28.978 29.762 -0.003 0.000 1.380 275 H HN 0.083 nan 8.280 nan 0.000 0.513 276 L N 0.683 121.915 121.223 0.014 0.000 2.023 276 L HA -0.030 4.310 4.340 0.001 0.000 0.205 276 L C 2.694 179.381 176.870 -0.305 0.000 1.073 276 L CA 1.755 56.455 54.840 -0.233 0.000 0.745 276 L CB -0.844 41.007 42.059 -0.346 0.000 0.900 276 L HN 0.159 nan 8.230 nan 0.000 0.435 277 A N -0.662 122.043 122.820 -0.191 0.000 1.903 277 A HA -0.343 3.977 4.320 0.001 0.000 0.219 277 A C 2.329 179.916 177.584 0.004 0.000 1.191 277 A CA 2.339 54.300 52.037 -0.126 0.000 0.638 277 A CB -1.424 17.556 19.000 -0.033 0.000 0.823 277 A HN 0.586 nan 8.150 nan 0.000 0.451 278 F N 1.001 120.921 119.950 -0.051 0.000 2.171 278 F HA -0.188 4.340 4.527 0.001 0.000 0.300 278 F C 1.761 177.605 175.800 0.073 0.000 1.090 278 F CA 2.098 60.108 58.000 0.017 0.000 1.293 278 F CB -0.160 38.848 39.000 0.014 0.000 1.013 278 F HN 0.249 nan 8.300 nan 0.000 0.486 279 D N -0.022 120.525 120.400 0.244 0.000 2.117 279 D HA -0.191 4.449 4.640 0.001 0.000 0.197 279 D C 2.356 178.876 176.300 0.368 0.000 0.987 279 D CA 1.589 55.767 54.000 0.297 0.000 0.829 279 D CB -0.666 40.333 40.800 0.332 0.000 0.961 279 D HN 0.367 nan 8.370 nan 0.000 0.460 280 F N 0.372 120.303 119.950 -0.033 0.000 2.128 280 F HA -0.044 4.484 4.527 0.000 0.000 0.295 280 F C 2.322 178.020 175.800 -0.170 0.000 1.100 280 F CA 0.168 58.077 58.000 -0.151 0.000 1.260 280 F CB -0.089 38.593 39.000 -0.529 0.000 1.009 280 F HN -0.102 nan 8.300 nan 0.000 0.476 281 L N -0.058 121.142 121.223 -0.039 0.000 2.127 281 L HA -0.206 4.134 4.340 0.001 0.000 0.211 281 L C 2.247 178.748 176.870 -0.616 0.000 1.089 281 L CA 1.883 56.606 54.840 -0.195 0.000 0.757 281 L CB -1.016 40.955 42.059 -0.147 0.000 0.899 281 L HN 0.288 nan 8.230 nan 0.000 0.434 282 T N -4.923 109.286 114.554 -0.576 0.000 3.069 282 T HA -0.000 4.350 4.350 0.001 0.000 0.252 282 T C 1.420 175.864 174.700 -0.427 0.000 1.053 282 T CA -0.358 61.307 62.100 -0.725 0.000 0.964 282 T CB -0.253 68.277 68.868 -0.563 0.000 1.005 282 T HN 0.155 nan 8.240 nan 0.000 0.532 283 F N 3.911 123.649 119.950 -0.353 0.000 2.043 283 F HA -0.192 4.336 4.527 0.001 0.000 0.297 283 F C 1.828 177.514 175.800 -0.190 0.000 1.118 283 F CA 1.802 59.691 58.000 -0.185 0.000 1.202 283 F CB -0.524 38.327 39.000 -0.248 0.000 0.965 283 F HN 0.112 nan 8.300 nan 0.000 0.482 284 N N -0.540 118.102 118.700 -0.095 0.000 2.519 284 N HA -0.190 4.550 4.740 0.001 0.000 0.186 284 N C 1.333 176.791 175.510 -0.087 0.000 1.062 284 N CA 1.082 54.064 53.050 -0.114 0.000 0.910 284 N CB -0.503 37.945 38.487 -0.066 0.000 0.958 284 N HN 0.464 nan 8.380 nan 0.000 0.445 285 W N 1.389 122.562 121.300 -0.211 0.000 2.863 285 W HA 0.201 4.861 4.660 0.000 0.000 0.258 285 W C 0.852 177.173 176.519 -0.330 0.000 1.298 285 W CA -0.336 56.797 57.345 -0.355 0.000 1.451 285 W CB -0.056 28.951 29.460 -0.756 0.000 1.107 285 W HN -0.099 nan 8.180 nan 0.000 0.641 286 K N 0.105 120.398 120.400 -0.178 0.000 2.109 286 K HA 0.342 4.663 4.320 0.001 0.000 0.243 286 K C 0.086 176.384 176.600 -0.504 0.000 1.006 286 K CA -0.419 55.695 56.287 -0.288 0.000 0.917 286 K CB 0.725 33.040 32.500 -0.308 0.000 1.081 286 K HN -0.436 nan 8.250 nan 0.000 0.468 287 T N 1.836 116.064 114.554 -0.544 0.000 2.761 287 T HA 0.197 4.548 4.350 0.001 0.000 0.296 287 T C -0.703 173.443 174.700 -0.922 0.000 0.934 287 T CA 0.035 61.790 62.100 -0.575 0.000 1.091 287 T CB -0.111 68.539 68.868 -0.363 0.000 0.896 287 T HN 0.439 nan 8.240 nan 0.000 0.515 288 H N 0.426 119.190 119.070 -0.510 0.000 3.017 288 H HA 0.263 4.819 4.556 0.001 0.000 0.346 288 H C -0.901 174.108 175.328 -0.531 0.000 1.286 288 H CA -0.936 54.822 56.048 -0.482 0.000 1.120 288 H CB 1.206 30.636 29.762 -0.553 0.000 1.860 288 H HN 0.594 nan 8.280 nan 0.000 0.542 289 Y N 1.269 121.651 120.300 0.137 0.000 2.625 289 Y HA 0.228 4.778 4.550 0.000 0.000 0.285 289 Y C 0.386 176.355 175.900 0.116 0.000 1.168 289 Y CA -0.183 57.977 58.100 0.100 0.000 1.250 289 Y CB 0.411 38.927 38.460 0.093 0.000 1.130 289 Y HN 0.332 nan 8.280 nan 0.000 0.526 290 M N -1.437 118.280 119.600 0.194 0.000 2.603 290 M HA 0.538 5.019 4.480 0.001 0.000 0.275 290 M C -1.705 174.680 176.300 0.141 0.000 1.226 290 M CA -0.492 54.903 55.300 0.157 0.000 0.870 290 M CB 2.107 34.797 32.600 0.151 0.000 1.716 290 M HN -0.219 nan 8.290 nan 0.000 0.482 291 T N 3.126 117.710 114.554 0.049 0.000 2.829 291 T HA 0.614 4.964 4.350 0.001 0.000 0.282 291 T C -0.733 173.799 174.700 -0.280 0.000 0.990 291 T CA -0.562 61.559 62.100 0.035 0.000 1.028 291 T CB 1.306 70.246 68.868 0.120 0.000 0.951 291 T HN 0.575 nan 8.240 nan 0.000 0.460 292 L N 2.923 123.944 121.223 -0.336 0.000 2.295 292 L HA 0.624 4.964 4.340 0.001 0.000 0.285 292 L C -0.169 176.417 176.870 -0.473 0.000 1.035 292 L CA -0.128 54.269 54.840 -0.738 0.000 0.806 292 L CB 1.080 42.255 42.059 -1.474 0.000 1.214 292 L HN 0.632 nan 8.230 nan 0.000 0.426 293 E N 3.496 123.399 120.200 -0.494 0.000 2.293 293 E HA 0.454 4.805 4.350 0.001 0.000 0.270 293 E C -1.993 174.423 176.600 -0.305 0.000 0.879 293 E CA -0.694 55.498 56.400 -0.347 0.000 0.756 293 E CB 1.934 31.542 29.700 -0.152 0.000 1.208 293 E HN 0.603 nan 8.360 nan 0.000 0.428 294 Y N -0.005 120.165 120.300 -0.216 0.000 2.588 294 Y HA 0.669 5.220 4.550 0.001 0.000 0.343 294 Y C -0.935 174.887 175.900 -0.131 0.000 1.065 294 Y CA -1.006 56.977 58.100 -0.195 0.000 1.038 294 Y CB 1.385 39.710 38.460 -0.225 0.000 1.297 294 Y HN 0.330 nan 8.280 nan 0.000 0.467 295 E N 0.914 121.123 120.200 0.016 0.000 2.383 295 E HA 0.630 4.980 4.350 0.001 0.000 0.275 295 E C -1.827 174.684 176.600 -0.149 0.000 0.918 295 E CA -1.275 54.902 56.400 -0.372 0.000 0.764 295 E CB 3.380 32.752 29.700 -0.546 0.000 1.252 295 E HN 0.503 nan 8.360 nan 0.000 0.449 296 V N 3.118 122.906 119.914 -0.209 0.000 2.350 296 V HA 0.321 4.441 4.120 0.001 0.000 0.285 296 V C -0.501 175.584 176.094 -0.015 0.000 1.014 296 V CA -0.601 61.698 62.300 -0.002 0.000 0.831 296 V CB 0.805 32.688 31.823 0.099 0.000 1.000 296 V HN 0.459 nan 8.190 nan 0.000 0.433 297 L N 5.244 126.470 121.223 0.006 0.000 2.264 297 L HA 0.897 5.237 4.340 0.001 0.000 0.289 297 L C 0.760 177.662 176.870 0.054 0.000 1.044 297 L CA 0.004 54.859 54.840 0.024 0.000 0.807 297 L CB 1.105 43.166 42.059 0.005 0.000 1.192 297 L HN 0.898 nan 8.230 nan 0.000 0.425 298 G N 2.352 111.187 108.800 0.058 0.000 2.497 298 G HA2 -0.108 3.852 3.960 0.001 0.000 0.686 298 G HA3 -0.108 3.852 3.960 0.001 0.000 0.686 298 G C -0.958 173.977 174.900 0.057 0.000 1.288 298 G CA -0.940 44.193 45.100 0.054 0.000 0.899 298 G HN 0.578 nan 8.290 nan 0.000 0.608 299 E N -0.601 119.628 120.200 0.048 0.000 2.418 299 E HA 0.438 4.789 4.350 0.001 0.000 0.261 299 E C 1.563 178.192 176.600 0.047 0.000 1.070 299 E CA 0.162 56.590 56.400 0.047 0.000 0.931 299 E CB 0.367 30.089 29.700 0.037 0.000 0.954 299 E HN 0.854 nan 8.360 nan 0.000 0.439 300 I N -0.382 120.218 120.570 0.050 0.000 2.938 300 I HA 0.261 4.432 4.170 0.001 0.000 0.285 300 I C 0.174 176.314 176.117 0.038 0.000 1.182 300 I CA -0.218 61.110 61.300 0.047 0.000 1.388 300 I CB 0.618 38.649 38.000 0.052 0.000 1.390 300 I HN 0.229 nan 8.210 nan 0.000 0.600 301 K N 1.585 122.005 120.400 0.034 0.000 2.533 301 K HA 0.197 4.517 4.320 0.001 0.000 0.272 301 K C -1.393 175.230 176.600 0.037 0.000 0.985 301 K CA -0.779 55.527 56.287 0.032 0.000 0.876 301 K CB 1.777 34.289 32.500 0.020 0.000 1.452 301 K HN 0.704 nan 8.250 nan 0.000 0.439 302 D N 2.845 123.272 120.400 0.046 0.000 2.619 302 D HA 0.105 4.745 4.640 0.001 0.000 0.224 302 D C 0.312 176.664 176.300 0.087 0.000 1.133 302 D CA -0.047 53.987 54.000 0.057 0.000 1.017 302 D CB -0.186 40.646 40.800 0.054 0.000 1.077 302 D HN 0.396 nan 8.370 nan 0.000 0.503 303 L N 1.632 122.904 121.223 0.081 0.000 2.693 303 L HA -0.042 4.298 4.340 0.001 0.000 0.242 303 L C 2.319 179.316 176.870 0.212 0.000 1.157 303 L CA 0.094 55.017 54.840 0.138 0.000 0.929 303 L CB -0.508 41.562 42.059 0.019 0.000 1.103 303 L HN 0.260 nan 8.230 nan 0.000 0.430 304 S N 0.490 116.269 115.700 0.133 0.000 2.392 304 S HA -0.325 4.145 4.470 0.001 0.000 0.232 304 S C 2.178 176.832 174.600 0.091 0.000 1.041 304 S CA 1.176 59.434 58.200 0.097 0.000 1.026 304 S CB -0.430 62.807 63.200 0.061 0.000 0.845 304 S HN 0.451 nan 8.310 nan 0.000 0.465 305 A N 0.042 122.913 122.820 0.085 0.000 2.131 305 A HA 0.019 4.339 4.320 0.001 0.000 0.220 305 A C 1.504 178.934 177.584 -0.257 0.000 1.158 305 A CA 1.264 53.237 52.037 -0.107 0.000 0.665 305 A CB -0.760 18.114 19.000 -0.209 0.000 0.795 305 A HN 0.763 nan 8.150 nan 0.000 0.460 306 Y N -2.010 118.289 120.300 -0.001 0.000 2.500 306 Y HA 0.133 4.683 4.550 0.001 0.000 0.246 306 Y C 1.610 177.501 175.900 -0.014 0.000 1.146 306 Y CA -0.604 57.492 58.100 -0.007 0.000 1.230 306 Y CB -0.092 38.361 38.460 -0.011 0.000 1.214 306 Y HN 0.285 nan 8.280 nan 0.000 0.526 307 D N 0.627 121.103 120.400 0.127 0.000 2.137 307 D HA -0.207 4.433 4.640 0.001 0.000 0.189 307 D C 1.917 178.250 176.300 0.054 0.000 0.998 307 D CA 1.950 55.999 54.000 0.081 0.000 0.839 307 D CB 0.247 41.106 40.800 0.099 0.000 0.962 307 D HN 0.134 nan 8.370 nan 0.000 0.446 308 Q N 0.203 120.020 119.800 0.028 0.000 2.112 308 Q HA -0.182 4.158 4.340 0.001 0.000 0.206 308 Q C 2.258 178.259 176.000 0.001 0.000 0.987 308 Q CA 1.187 56.975 55.803 -0.024 0.000 0.858 308 Q CB -0.418 28.286 28.738 -0.057 0.000 0.905 308 Q HN 0.402 nan 8.270 nan 0.000 0.420 309 K N 0.437 120.855 120.400 0.030 0.000 1.985 309 K HA -0.097 4.223 4.320 0.001 0.000 0.210 309 K C 2.315 178.956 176.600 0.069 0.000 1.047 309 K CA 0.906 57.235 56.287 0.070 0.000 0.932 309 K CB -0.172 32.385 32.500 0.095 0.000 0.716 309 K HN 0.071 nan 8.250 nan 0.000 0.439 310 L N 0.377 121.632 121.223 0.054 0.000 2.012 310 L HA -0.241 4.100 4.340 0.001 0.000 0.210 310 L C 2.576 179.401 176.870 -0.076 0.000 1.073 310 L CA 1.438 56.267 54.840 -0.019 0.000 0.748 310 L CB -0.604 41.425 42.059 -0.051 0.000 0.891 310 L HN 0.332 nan 8.230 nan 0.000 0.431 311 A N 0.337 123.120 122.820 -0.061 0.000 1.873 311 A HA -0.321 3.999 4.320 0.001 0.000 0.218 311 A C 2.369 179.936 177.584 -0.028 0.000 1.193 311 A CA 2.415 54.420 52.037 -0.054 0.000 0.629 311 A CB -0.614 18.391 19.000 0.008 0.000 0.826 311 A HN 0.418 nan 8.150 nan 0.000 0.447 312 K N -0.779 119.619 120.400 -0.003 0.000 2.057 312 K HA -0.154 4.166 4.320 0.001 0.000 0.207 312 K C 1.899 178.488 176.600 -0.019 0.000 1.049 312 K CA 1.606 57.908 56.287 0.025 0.000 0.931 312 K CB -0.335 32.208 32.500 0.070 0.000 0.714 312 K HN 0.317 nan 8.250 nan 0.000 0.440 313 L N 0.974 122.152 121.223 -0.075 0.000 1.994 313 L HA -0.155 4.186 4.340 0.001 0.000 0.208 313 L C 2.135 178.840 176.870 -0.275 0.000 1.071 313 L CA 1.797 56.461 54.840 -0.293 0.000 0.745 313 L CB -0.513 41.393 42.059 -0.254 0.000 0.892 313 L HN 0.282 nan 8.230 nan 0.000 0.431 314 M N -0.670 118.778 119.600 -0.254 0.000 2.159 314 M HA -0.191 4.289 4.480 0.001 0.000 0.263 314 M C 2.453 178.485 176.300 -0.447 0.000 1.063 314 M CA 1.546 56.568 55.300 -0.463 0.000 1.110 314 M CB -1.391 30.945 32.600 -0.440 0.000 1.374 314 M HN 0.353 nan 8.290 nan 0.000 0.411 315 R N 0.460 120.889 120.500 -0.119 0.000 2.096 315 R HA -0.159 4.181 4.340 0.001 0.000 0.235 315 R C 2.311 178.696 176.300 0.142 0.000 1.127 315 R CA 1.506 57.674 56.100 0.113 0.000 0.968 315 R CB -0.060 30.322 30.300 0.137 0.000 0.861 315 R HN 0.294 nan 8.270 nan 0.000 0.440 316 K N 0.479 120.897 120.400 0.031 0.000 2.001 316 K HA -0.123 4.197 4.320 0.001 0.000 0.208 316 K C 2.155 178.839 176.600 0.139 0.000 1.048 316 K CA 1.429 57.759 56.287 0.071 0.000 0.932 316 K CB -0.123 32.350 32.500 -0.045 0.000 0.715 316 K HN 0.190 nan 8.250 nan 0.000 0.437 317 L N 0.185 121.442 121.223 0.057 0.000 1.989 317 L HA -0.214 4.126 4.340 0.001 0.000 0.211 317 L C 2.481 179.653 176.870 0.504 0.000 1.071 317 L CA 1.660 56.636 54.840 0.226 0.000 0.749 317 L CB -0.671 41.478 42.059 0.150 0.000 0.890 317 L HN 0.244 nan 8.230 nan 0.000 0.431 318 F N -0.731 119.416 119.950 0.328 0.000 2.120 318 F HA -0.341 4.187 4.527 0.000 0.000 0.300 318 F C 2.768 178.752 175.800 0.308 0.000 1.095 318 F CA 1.253 59.442 58.000 0.315 0.000 1.249 318 F CB -0.412 38.737 39.000 0.248 0.000 0.995 318 F HN 0.238 nan 8.300 nan 0.000 0.480 319 H N 0.591 119.900 119.070 0.399 0.000 2.387 319 H HA -0.119 4.438 4.556 0.001 0.000 0.299 319 H C 2.028 177.449 175.328 0.155 0.000 1.090 319 H CA 1.617 57.819 56.048 0.257 0.000 1.332 319 H CB -0.261 29.607 29.762 0.177 0.000 1.386 319 H HN 0.170 nan 8.280 nan 0.000 0.516 320 L N -1.098 120.152 121.223 0.045 0.000 2.027 320 L HA -0.140 4.201 4.340 0.001 0.000 0.206 320 L C 2.053 178.701 176.870 -0.369 0.000 1.074 320 L CA 1.034 55.703 54.840 -0.285 0.000 0.745 320 L CB -0.496 41.368 42.059 -0.324 0.000 0.898 320 L HN 0.249 nan 8.230 nan 0.000 0.433 321 F N 0.606 120.576 119.950 0.032 0.000 2.161 321 F HA -0.270 4.257 4.527 0.000 0.000 0.300 321 F C 2.347 178.154 175.800 0.011 0.000 1.089 321 F CA 1.531 59.598 58.000 0.112 0.000 1.282 321 F CB -0.467 38.620 39.000 0.144 0.000 1.010 321 F HN 0.149 nan 8.300 nan 0.000 0.485 322 D N -0.459 120.058 120.400 0.195 0.000 2.144 322 D HA -0.143 4.498 4.640 0.001 0.000 0.199 322 D C 2.163 178.445 176.300 -0.030 0.000 0.984 322 D CA 1.025 55.120 54.000 0.158 0.000 0.834 322 D CB -0.249 40.675 40.800 0.207 0.000 0.955 322 D HN 0.313 nan 8.370 nan 0.000 0.465 323 Q N -0.336 119.351 119.800 -0.188 0.000 2.331 323 Q HA 0.140 4.480 4.340 0.001 0.000 0.203 323 Q C 1.874 177.778 176.000 -0.161 0.000 0.944 323 Q CA 0.541 56.218 55.803 -0.210 0.000 0.892 323 Q CB 0.132 28.700 28.738 -0.283 0.000 0.983 323 Q HN 0.231 nan 8.270 nan 0.000 0.482 324 A N 1.085 123.814 122.820 -0.152 0.000 1.924 324 A HA 0.090 4.410 4.320 0.001 0.000 0.211 324 A C 1.312 179.059 177.584 0.271 0.000 1.198 324 A CA 0.468 52.491 52.037 -0.022 0.000 0.657 324 A CB -0.416 18.459 19.000 -0.208 0.000 0.852 324 A HN 0.193 nan 8.150 nan 0.000 0.454 325 V N 0.027 120.100 119.914 0.265 0.000 2.963 325 V HA 0.459 4.579 4.120 0.001 0.000 0.306 325 V C 0.516 176.687 176.094 0.128 0.000 1.077 325 V CA -0.441 61.997 62.300 0.229 0.000 1.124 325 V CB 0.623 32.572 31.823 0.209 0.000 0.987 325 V HN 0.621 nan 8.190 nan 0.000 0.487 326 S N 3.528 119.305 115.700 0.128 0.000 2.632 326 S HA 0.445 4.915 4.470 0.001 0.000 0.267 326 S C 0.584 175.222 174.600 0.063 0.000 1.276 326 S CA -0.446 57.800 58.200 0.078 0.000 0.998 326 S CB 1.175 64.434 63.200 0.098 0.000 0.953 326 S HN 0.802 nan 8.310 nan 0.000 0.547 327 R N 0.075 120.592 120.500 0.028 0.000 2.334 327 R HA 0.138 4.478 4.340 0.001 0.000 0.212 327 R C 1.336 177.692 176.300 0.093 0.000 0.897 327 R CA 0.581 56.726 56.100 0.075 0.000 1.056 327 R CB 0.008 30.311 30.300 0.006 0.000 1.046 327 R HN 0.862 nan 8.270 nan 0.000 0.513 328 E N 0.882 121.121 120.200 0.065 0.000 2.447 328 E HA 0.012 4.362 4.350 0.001 0.000 0.195 328 E C 0.393 177.022 176.600 0.048 0.000 1.028 328 E CA 0.098 56.530 56.400 0.054 0.000 0.876 328 E CB 0.360 30.085 29.700 0.042 0.000 0.885 328 E HN 0.015 nan 8.360 nan 0.000 0.500 329 S N -0.187 115.547 115.700 0.057 0.000 2.654 329 S HA 0.217 4.687 4.470 0.001 0.000 0.283 329 S C -0.252 174.371 174.600 0.040 0.000 1.180 329 S CA -0.782 57.440 58.200 0.036 0.000 1.021 329 S CB 1.015 64.236 63.200 0.036 0.000 1.018 329 S HN 0.282 nan 8.310 nan 0.000 0.532 330 E N 2.597 122.798 120.200 0.001 0.000 1.963 330 E HA 0.173 4.524 4.350 0.001 0.000 0.274 330 E C -0.735 175.839 176.600 -0.043 0.000 1.061 330 E CA -0.566 55.829 56.400 -0.008 0.000 0.847 330 E CB -0.056 29.625 29.700 -0.031 0.000 1.083 330 E HN 0.562 nan 8.360 nan 0.000 0.402 331 N N 3.258 121.966 118.700 0.014 0.000 2.479 331 N HA 0.194 4.934 4.740 0.001 0.000 0.285 331 N C -0.999 174.487 175.510 -0.040 0.000 1.075 331 N CA -0.354 52.695 53.050 -0.001 0.000 0.967 331 N CB 1.277 39.944 38.487 0.299 0.000 1.137 331 N HN 0.527 nan 8.380 nan 0.000 0.472 332 H N 0.558 119.365 119.070 -0.439 0.000 2.771 332 H HA 0.562 5.118 4.556 0.001 0.000 0.361 332 H C -1.599 173.491 175.328 -0.396 0.000 1.108 332 H CA -0.788 54.994 56.048 -0.445 0.000 1.201 332 H CB 1.137 30.506 29.762 -0.655 0.000 1.681 332 H HN 0.381 nan 8.280 nan 0.000 0.534 333 L N 3.995 124.781 121.223 -0.728 0.000 2.381 333 L HA 0.583 4.924 4.340 0.001 0.000 0.274 333 L C -1.153 175.344 176.870 -0.621 0.000 0.988 333 L CA -0.050 54.486 54.840 -0.507 0.000 0.824 333 L CB 2.125 43.889 42.059 -0.493 0.000 1.263 333 L HN 0.724 nan 8.230 nan 0.000 0.410 334 T N 4.517 118.863 114.554 -0.346 0.000 2.779 334 T HA 0.667 5.017 4.350 0.001 0.000 0.280 334 T C -0.784 173.825 174.700 -0.152 0.000 0.987 334 T CA -0.329 61.625 62.100 -0.244 0.000 0.966 334 T CB 1.391 70.206 68.868 -0.089 0.000 0.933 334 T HN 0.386 nan 8.240 nan 0.000 0.442 335 V N 3.779 123.602 119.914 -0.152 0.000 2.495 335 V HA 0.639 4.759 4.120 0.001 0.000 0.298 335 V C -0.190 175.929 176.094 0.041 0.000 1.031 335 V CA -0.806 61.464 62.300 -0.050 0.000 0.871 335 V CB 1.975 33.737 31.823 -0.103 0.000 0.988 335 V HN 1.041 nan 8.190 nan 0.000 0.432 336 S N 5.640 121.410 115.700 0.116 0.000 2.500 336 S HA 0.709 5.179 4.470 0.001 0.000 0.301 336 S C -1.004 173.725 174.600 0.215 0.000 1.092 336 S CA -0.816 57.460 58.200 0.127 0.000 1.030 336 S CB 1.857 65.088 63.200 0.051 0.000 1.031 336 S HN 0.394 nan 8.310 nan 0.000 0.483 337 L N 2.733 124.046 121.223 0.148 0.000 2.287 337 L HA 0.486 4.827 4.340 0.001 0.000 0.287 337 L C -0.001 176.939 176.870 0.117 0.000 1.022 337 L CA -0.053 54.855 54.840 0.113 0.000 0.814 337 L CB 1.321 43.423 42.059 0.072 0.000 1.217 337 L HN 0.853 nan 8.230 nan 0.000 0.420 338 Q N 1.284 121.170 119.800 0.144 0.000 2.325 338 Q HA 0.279 4.619 4.340 0.001 0.000 0.262 338 Q C 0.608 176.655 176.000 0.079 0.000 0.968 338 Q CA -0.293 55.603 55.803 0.155 0.000 0.877 338 Q CB 1.549 30.471 28.738 0.307 0.000 1.253 338 Q HN 0.802 nan 8.270 nan 0.000 0.448 339 T N -0.488 114.104 114.554 0.064 0.000 3.023 339 T HA 0.056 4.406 4.350 0.001 0.000 0.249 339 T C 0.661 175.394 174.700 0.056 0.000 1.050 339 T CA 0.229 62.349 62.100 0.033 0.000 1.088 339 T CB 0.130 69.012 68.868 0.024 0.000 0.946 339 T HN 0.448 nan 8.240 nan 0.000 0.480 340 D N 1.281 121.725 120.400 0.073 0.000 2.371 340 D HA 0.086 4.726 4.640 0.001 0.000 0.234 340 D C 0.203 176.545 176.300 0.069 0.000 1.049 340 D CA 0.251 54.287 54.000 0.060 0.000 0.907 340 D CB -0.567 40.263 40.800 0.050 0.000 0.891 340 D HN 0.590 nan 8.370 nan 0.000 0.531 341 H N -0.354 118.733 119.070 0.028 0.000 2.683 341 H HA 0.121 4.678 4.556 0.001 0.000 0.339 341 H C -1.401 173.938 175.328 0.018 0.000 1.081 341 H CA -1.221 54.845 56.048 0.031 0.000 1.432 341 H CB 1.414 31.198 29.762 0.036 0.000 1.462 341 H HN -0.157 nan 8.280 nan 0.000 0.557 342 P HA -0.062 nan 4.420 nan 0.000 0.220 342 P C 0.546 177.831 177.300 -0.025 0.000 1.152 342 P CA 1.128 64.113 63.100 -0.191 0.000 0.812 342 P CB 0.452 31.996 31.700 -0.260 0.000 0.792 343 D N -1.760 118.718 120.400 0.130 0.000 2.324 343 D HA 0.004 4.644 4.640 0.001 0.000 0.212 343 D C 0.571 176.985 176.300 0.190 0.000 0.984 343 D CA 0.473 54.593 54.000 0.199 0.000 0.885 343 D CB 0.334 41.286 40.800 0.253 0.000 0.996 343 D HN -0.163 nan 8.370 nan 0.000 0.505 344 R N 0.576 121.240 120.500 0.274 0.000 2.664 344 R HA 0.236 4.577 4.340 0.001 0.000 0.286 344 R C 0.501 176.839 176.300 0.063 0.000 0.967 344 R CA -0.446 55.709 56.100 0.092 0.000 0.933 344 R CB 1.303 31.582 30.300 -0.034 0.000 1.146 344 R HN 0.042 nan 8.270 nan 0.000 0.468 345 Q N 1.085 120.889 119.800 0.006 0.000 2.167 345 Q HA 0.035 4.375 4.340 0.001 0.000 0.202 345 Q C -0.071 175.856 176.000 -0.123 0.000 0.970 345 Q CA 1.424 57.204 55.803 -0.038 0.000 0.855 345 Q CB 0.370 29.090 28.738 -0.029 0.000 0.911 345 Q HN 0.396 nan 8.270 nan 0.000 0.438 346 L N -0.067 121.060 121.223 -0.160 0.000 2.666 346 L HA 0.413 4.753 4.340 0.001 0.000 0.259 346 L C -1.839 174.924 176.870 -0.177 0.000 0.919 346 L CA -0.455 54.276 54.840 -0.181 0.000 0.927 346 L CB 1.067 42.928 42.059 -0.331 0.000 1.423 346 L HN 0.085 nan 8.230 nan 0.000 0.426 347 I N 4.352 124.828 120.570 -0.158 0.000 2.562 347 I HA 0.491 4.661 4.170 0.001 0.000 0.301 347 I C -0.992 174.951 176.117 -0.289 0.000 1.003 347 I CA -0.922 60.206 61.300 -0.287 0.000 1.127 347 I CB 2.275 40.024 38.000 -0.418 0.000 1.304 347 I HN 0.470 nan 8.210 nan 0.000 0.446 348 L N 6.246 127.243 121.223 -0.378 0.000 2.356 348 L HA 0.485 4.825 4.340 0.001 0.000 0.277 348 L C -1.420 175.247 176.870 -0.339 0.000 0.996 348 L CA -0.209 54.495 54.840 -0.226 0.000 0.822 348 L CB 1.132 43.118 42.059 -0.120 0.000 1.256 348 L HN 0.271 nan 8.230 nan 0.000 0.413 349 Y N 5.122 125.407 120.300 -0.026 0.000 2.377 349 Y HA 0.678 5.228 4.550 0.001 0.000 0.339 349 Y C -0.732 175.146 175.900 -0.038 0.000 1.011 349 Y CA -0.900 57.179 58.100 -0.035 0.000 1.093 349 Y CB 1.563 40.003 38.460 -0.033 0.000 1.201 349 Y HN 0.281 nan 8.280 nan 0.000 0.455 350 L N 3.570 124.847 121.223 0.092 0.000 2.372 350 L HA 0.345 4.685 4.340 0.001 0.000 0.273 350 L C -0.974 175.922 176.870 0.043 0.000 0.989 350 L CA -0.412 54.448 54.840 0.033 0.000 0.841 350 L CB 1.477 43.551 42.059 0.024 0.000 1.225 350 L HN 0.561 nan 8.230 nan 0.000 0.414 351 D N 2.882 123.304 120.400 0.037 0.000 2.464 351 D HA 0.249 4.890 4.640 0.001 0.000 0.243 351 D C -0.952 175.400 176.300 0.087 0.000 1.104 351 D CA -0.268 53.773 54.000 0.068 0.000 0.883 351 D CB 0.492 41.320 40.800 0.047 0.000 1.050 351 D HN 0.147 nan 8.370 nan 0.000 0.524 352 F N 3.948 123.887 119.950 -0.019 0.000 2.377 352 F HA 0.568 5.096 4.527 0.001 0.000 0.328 352 F C -0.643 175.221 175.800 0.106 0.000 1.094 352 F CA -0.397 57.570 58.000 -0.056 0.000 1.093 352 F CB 0.908 39.904 39.000 -0.007 0.000 1.214 352 F HN 0.463 nan 8.300 nan 0.000 0.518 353 H N 2.311 120.603 119.070 -1.296 0.000 3.128 353 H HA 0.674 5.230 4.556 0.001 0.000 0.336 353 H C -0.568 174.058 175.328 -1.169 0.000 1.026 353 H CA -0.522 54.929 56.048 -0.994 0.000 1.376 353 H CB 1.112 30.652 29.762 -0.370 0.000 1.882 353 H HN 0.857 nan 8.280 nan 0.000 0.479 354 G N 1.710 110.001 108.800 -0.848 0.000 3.019 354 G HA2 0.616 4.576 3.960 0.001 0.000 0.125 354 G HA3 0.616 4.576 3.960 0.001 0.000 0.125 354 G C -1.250 173.565 174.900 -0.141 0.000 1.193 354 G CA -0.023 44.814 45.100 -0.438 0.000 1.432 354 G HN 1.411 nan 8.290 nan 0.000 0.687 355 A N -0.863 121.923 122.820 -0.057 0.000 2.555 355 A HA 0.744 5.065 4.320 0.001 0.000 0.297 355 A C -1.692 175.876 177.584 -0.026 0.000 1.060 355 A CA -0.563 51.515 52.037 0.069 0.000 0.710 355 A CB 0.663 19.750 19.000 0.146 0.000 1.282 355 A HN 0.714 nan 8.150 nan 0.000 0.399 356 F N 0.814 120.953 119.950 0.314 0.000 2.440 356 F HA 0.639 5.166 4.527 0.000 0.000 0.328 356 F C 1.252 177.136 175.800 0.140 0.000 1.070 356 F CA 0.413 58.550 58.000 0.229 0.000 1.011 356 F CB 2.333 41.464 39.000 0.218 0.000 1.226 356 F HN 0.711 nan 8.300 nan 0.000 0.491 357 A N 0.218 123.219 122.820 0.303 0.000 2.226 357 A HA 0.220 4.540 4.320 0.001 0.000 0.207 357 A C -0.205 177.447 177.584 0.114 0.000 1.293 357 A CA 0.343 52.474 52.037 0.156 0.000 0.968 357 A CB 0.187 19.238 19.000 0.086 0.000 1.044 357 A HN 0.635 nan 8.150 nan 0.000 0.493 358 D N -1.229 119.246 120.400 0.124 0.000 2.823 358 D HA 0.293 4.934 4.640 0.001 0.000 0.255 358 D C -2.454 173.832 176.300 -0.023 0.000 1.257 358 D CA -1.065 52.953 54.000 0.030 0.000 0.803 358 D CB 0.870 41.654 40.800 -0.027 0.000 1.384 358 D HN -0.065 nan 8.370 nan 0.000 0.541 359 P HA -0.159 nan 4.420 nan 0.000 0.220 359 P C 1.492 178.747 177.300 -0.075 0.000 1.144 359 P CA 0.854 63.860 63.100 -0.156 0.000 0.800 359 P CB 0.250 31.823 31.700 -0.212 0.000 0.772 360 S N -0.111 115.543 115.700 -0.077 0.000 2.420 360 S HA -0.227 4.243 4.470 0.001 0.000 0.237 360 S C 1.960 176.480 174.600 -0.134 0.000 1.023 360 S CA 1.258 59.412 58.200 -0.077 0.000 0.991 360 S CB -1.037 62.126 63.200 -0.063 0.000 0.792 360 S HN 0.136 nan 8.310 nan 0.000 0.488 361 A N 0.151 122.818 122.820 -0.255 0.000 2.032 361 A HA 0.034 4.355 4.320 0.001 0.000 0.221 361 A C 1.710 179.020 177.584 -0.456 0.000 1.165 361 A CA 1.512 53.305 52.037 -0.407 0.000 0.645 361 A CB -0.877 17.753 19.000 -0.615 0.000 0.807 361 A HN 0.675 nan 8.150 nan 0.000 0.453 362 F N 0.652 120.488 119.950 -0.190 0.000 2.569 362 F HA 0.007 4.535 4.527 0.001 0.000 0.295 362 F C 2.096 177.739 175.800 -0.262 0.000 1.115 362 F CA 0.505 58.371 58.000 -0.224 0.000 1.450 362 F CB -0.287 38.607 39.000 -0.176 0.000 1.107 362 F HN 0.414 nan 8.300 nan 0.000 0.563 363 D N 0.507 120.890 120.400 -0.028 0.000 2.157 363 D HA -0.312 4.328 4.640 0.001 0.000 0.191 363 D C 1.786 178.023 176.300 -0.105 0.000 1.004 363 D CA 1.930 55.883 54.000 -0.078 0.000 0.854 363 D CB -1.024 39.740 40.800 -0.059 0.000 0.936 363 D HN 0.332 nan 8.370 nan 0.000 0.446 364 D N 0.743 121.090 120.400 -0.088 0.000 2.120 364 D HA -0.212 4.428 4.640 0.001 0.000 0.191 364 D C 2.315 178.557 176.300 -0.096 0.000 0.994 364 D CA 1.345 55.298 54.000 -0.077 0.000 0.838 364 D CB -0.612 40.154 40.800 -0.056 0.000 0.976 364 D HN 0.394 nan 8.370 nan 0.000 0.447 365 I N 0.311 120.820 120.570 -0.101 0.000 2.335 365 I HA -0.256 3.914 4.170 0.001 0.000 0.251 365 I C 2.646 178.607 176.117 -0.260 0.000 1.129 365 I CA 0.975 62.206 61.300 -0.116 0.000 1.402 365 I CB -0.047 37.914 38.000 -0.065 0.000 1.069 365 I HN 0.027 nan 8.210 nan 0.000 0.424 366 R N -0.189 120.072 120.500 -0.397 0.000 2.096 366 R HA -0.226 4.114 4.340 0.001 0.000 0.235 366 R C 2.229 178.383 176.300 -0.244 0.000 1.127 366 R CA 1.768 57.567 56.100 -0.503 0.000 0.968 366 R CB -0.351 29.669 30.300 -0.466 0.000 0.861 366 R HN 0.570 nan 8.270 nan 0.000 0.440 367 Q N 0.456 120.160 119.800 -0.159 0.000 2.107 367 Q HA -0.032 4.308 4.340 0.001 0.000 0.195 367 Q C 0.793 176.750 176.000 -0.071 0.000 0.964 367 Q CA 0.924 56.669 55.803 -0.096 0.000 0.833 367 Q CB 0.352 29.046 28.738 -0.074 0.000 0.910 367 Q HN 0.256 nan 8.270 nan 0.000 0.465 368 N N 0.521 119.183 118.700 -0.064 0.000 2.314 368 N HA 0.127 4.867 4.740 0.001 0.000 0.200 368 N C 0.568 176.062 175.510 -0.027 0.000 1.135 368 N CA 0.777 53.803 53.050 -0.041 0.000 0.835 368 N CB 0.718 39.185 38.487 -0.033 0.000 0.989 368 N HN 0.402 nan 8.380 nan 0.000 0.478 369 G N 1.451 110.231 108.800 -0.034 0.000 2.578 369 G HA2 -0.318 3.642 3.960 0.001 0.000 0.284 369 G HA3 -0.318 3.642 3.960 0.001 0.000 0.284 369 G C -0.812 174.145 174.900 0.096 0.000 1.283 369 G CA 0.265 45.372 45.100 0.011 0.000 0.944 369 G HN 0.459 nan 8.290 nan 0.000 0.558 370 Y N 0.275 120.560 120.300 -0.026 0.000 2.358 370 Y HA 0.486 5.037 4.550 0.000 0.000 0.324 370 Y C 0.667 176.562 175.900 -0.008 0.000 1.123 370 Y CA 0.377 58.469 58.100 -0.013 0.000 1.067 370 Y CB 1.101 39.563 38.460 0.003 0.000 1.230 370 Y HN 1.155 nan 8.280 nan 0.000 0.429 371 E N 2.320 122.177 120.200 -0.571 0.000 3.599 371 E HA -0.365 3.986 4.350 0.001 0.000 0.411 371 E C 0.252 176.732 176.600 -0.201 0.000 1.613 371 E CA 2.540 58.648 56.400 -0.487 0.000 1.723 371 E CB -0.453 28.748 29.700 -0.832 0.000 1.589 371 E HN 0.985 nan 8.360 nan 0.000 0.417 372 D N 0.532 120.847 120.400 -0.142 0.000 2.358 372 D HA 0.135 4.775 4.640 0.001 0.000 0.224 372 D C 0.648 176.973 176.300 0.042 0.000 1.123 372 D CA 0.370 54.349 54.000 -0.035 0.000 0.833 372 D CB -0.468 40.312 40.800 -0.033 0.000 0.946 372 D HN 0.219 nan 8.370 nan 0.000 0.505 373 V N -2.289 117.689 119.914 0.107 0.000 2.716 373 V HA 0.514 4.635 4.120 0.001 0.000 0.304 373 V C -0.311 175.840 176.094 0.095 0.000 1.053 373 V CA -1.098 61.286 62.300 0.140 0.000 0.984 373 V CB 1.622 33.581 31.823 0.227 0.000 1.021 373 V HN -0.113 nan 8.190 nan 0.000 0.467 374 D N 2.523 122.957 120.400 0.057 0.000 2.443 374 D HA 0.393 5.034 4.640 0.001 0.000 0.221 374 D C -0.083 176.232 176.300 0.025 0.000 1.097 374 D CA -0.304 53.715 54.000 0.032 0.000 0.865 374 D CB 0.606 41.412 40.800 0.011 0.000 1.034 374 D HN 0.607 nan 8.370 nan 0.000 0.511 375 I N 5.542 126.140 120.570 0.047 0.000 2.278 375 I HA 0.030 4.200 4.170 0.001 0.000 0.300 375 I C 1.386 177.531 176.117 0.047 0.000 1.174 375 I CA -0.071 61.268 61.300 0.065 0.000 1.347 375 I CB 0.374 38.438 38.000 0.107 0.000 1.473 375 I HN 0.467 nan 8.210 nan 0.000 0.595 376 M N 3.332 122.937 119.600 0.009 0.000 2.358 376 M HA -0.069 4.412 4.480 0.001 0.000 0.264 376 M C 1.021 177.337 176.300 0.027 0.000 1.064 376 M CA 1.544 56.845 55.300 0.001 0.000 1.093 376 M CB -0.136 32.438 32.600 -0.042 0.000 1.401 376 M HN 0.444 nan 8.290 nan 0.000 0.440 377 R N -0.855 119.677 120.500 0.053 0.000 2.629 377 R HA 0.347 4.687 4.340 0.001 0.000 0.266 377 R C -2.091 174.294 176.300 0.142 0.000 1.051 377 R CA -0.490 55.656 56.100 0.076 0.000 0.895 377 R CB 1.419 31.741 30.300 0.038 0.000 1.246 377 R HN 0.062 nan 8.270 nan 0.000 0.459 378 F N 3.335 123.266 119.950 -0.030 0.000 2.753 378 F HA 0.259 4.787 4.527 0.000 0.000 0.379 378 F C -0.738 175.024 175.800 -0.064 0.000 1.419 378 F CA -0.574 57.391 58.000 -0.059 0.000 1.113 378 F CB 0.735 39.687 39.000 -0.080 0.000 2.071 378 F HN 0.395 nan 8.300 nan 0.000 0.563 379 E N 3.247 123.455 120.200 0.014 0.000 2.366 379 E HA 0.417 4.768 4.350 0.001 0.000 0.266 379 E C -0.267 176.325 176.600 -0.013 0.000 1.051 379 E CA -0.136 56.282 56.400 0.030 0.000 0.884 379 E CB 2.233 31.947 29.700 0.023 0.000 1.006 379 E HN 0.465 nan 8.360 nan 0.000 0.417 380 I N 1.987 122.574 120.570 0.029 0.000 2.531 380 I HA 0.056 4.227 4.170 0.001 0.000 0.283 380 I C 0.565 176.721 176.117 0.064 0.000 1.083 380 I CA -0.367 60.946 61.300 0.020 0.000 1.071 380 I CB 1.812 39.766 38.000 -0.076 0.000 1.210 380 I HN 0.538 nan 8.210 nan 0.000 0.450 381 T N 0.618 115.252 114.554 0.134 0.000 2.990 381 T HA 0.159 4.509 4.350 0.001 0.000 0.296 381 T C 1.306 176.089 174.700 0.138 0.000 1.189 381 T CA 0.292 62.456 62.100 0.106 0.000 0.938 381 T CB 1.130 70.053 68.868 0.093 0.000 1.994 381 T HN 0.369 nan 8.240 nan 0.000 0.584 382 S N -0.786 114.934 115.700 0.033 0.000 2.395 382 S HA -0.036 4.434 4.470 0.001 0.000 0.225 382 S C 1.369 175.863 174.600 -0.177 0.000 1.027 382 S CA 1.102 59.226 58.200 -0.126 0.000 0.965 382 S CB -0.687 62.304 63.200 -0.349 0.000 0.812 382 S HN 0.792 nan 8.310 nan 0.000 0.482 383 H N -0.782 118.424 119.070 0.227 0.000 3.535 383 H HA 0.473 5.029 4.556 0.001 0.000 0.260 383 H C 0.096 175.483 175.328 0.098 0.000 1.173 383 H CA -0.412 55.710 56.048 0.124 0.000 1.168 383 H CB 0.813 30.591 29.762 0.027 0.000 1.568 383 H HN 0.292 nan 8.280 nan 0.000 0.602 384 E N 0.448 120.848 120.200 0.333 0.000 2.339 384 E HA 0.535 4.886 4.350 0.001 0.000 0.262 384 E C -1.190 175.723 176.600 0.522 0.000 0.934 384 E CA -1.045 55.541 56.400 0.311 0.000 0.802 384 E CB 3.206 33.004 29.700 0.163 0.000 1.275 384 E HN 0.074 nan 8.360 nan 0.000 0.427 385 C N 1.824 121.407 119.300 0.471 0.000 3.006 385 C HA 0.509 4.970 4.460 0.001 0.000 0.359 385 C C -2.074 172.997 174.990 0.134 0.000 1.103 385 C CA -0.630 58.575 59.018 0.311 0.000 1.286 385 C CB 0.818 28.832 27.740 0.457 0.000 1.694 385 C HN 0.615 nan 8.230 nan 0.000 0.511 386 L N 7.520 128.713 121.223 -0.050 0.000 2.406 386 L HA 0.685 5.026 4.340 0.001 0.000 0.270 386 L C -1.227 175.507 176.870 -0.226 0.000 0.982 386 L CA -0.246 54.557 54.840 -0.062 0.000 0.843 386 L CB 1.218 43.278 42.059 0.001 0.000 1.225 386 L HN 0.779 nan 8.230 nan 0.000 0.412 387 I N 4.023 124.449 120.570 -0.241 0.000 2.493 387 I HA 0.422 4.592 4.170 0.001 0.000 0.298 387 I C -0.281 175.768 176.117 -0.114 0.000 0.998 387 I CA -0.505 60.599 61.300 -0.327 0.000 1.137 387 I CB 2.370 40.114 38.000 -0.427 0.000 1.310 387 I HN 0.554 nan 8.210 nan 0.000 0.445 388 E N 6.099 126.248 120.200 -0.085 0.000 2.241 388 E HA 0.596 4.947 4.350 0.001 0.000 0.263 388 E C -1.362 175.153 176.600 -0.141 0.000 0.882 388 E CA -0.500 55.808 56.400 -0.153 0.000 0.769 388 E CB 2.632 32.265 29.700 -0.111 0.000 1.185 388 E HN 0.410 nan 8.360 nan 0.000 0.415 389 I N 2.105 122.544 120.570 -0.217 0.000 2.466 389 I HA 0.450 4.621 4.170 0.001 0.000 0.289 389 I C 0.210 176.213 176.117 -0.189 0.000 1.026 389 I CA -0.639 60.578 61.300 -0.137 0.000 1.078 389 I CB 2.142 40.093 38.000 -0.082 0.000 1.249 389 I HN 0.487 nan 8.210 nan 0.000 0.429 390 G N 6.198 114.920 108.800 -0.129 0.000 2.400 390 G HA2 0.785 4.746 3.960 0.001 0.000 0.333 390 G HA3 0.785 4.746 3.960 0.001 0.000 0.333 390 G C -1.319 173.545 174.900 -0.061 0.000 1.143 390 G CA -0.358 44.661 45.100 -0.134 0.000 0.914 390 G HN 0.300 nan 8.290 nan 0.000 0.480 391 L N 1.415 122.598 121.223 -0.067 0.000 2.431 391 L HA 0.576 4.917 4.340 0.001 0.000 0.266 391 L C -0.860 176.023 176.870 0.022 0.000 0.978 391 L CA -0.685 54.162 54.840 0.011 0.000 0.822 391 L CB 2.606 44.662 42.059 -0.005 0.000 1.310 391 L HN 0.775 nan 8.230 nan 0.000 0.409 392 D N 0.000 120.478 120.400 0.130 0.000 6.856 392 D HA 0.000 4.640 4.640 0.001 0.000 0.175 392 D CA 0.000 54.077 54.000 0.128 0.000 0.868 392 D CB 0.000 40.842 40.800 0.070 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683