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 2xsd_1_C DATA FIRST_RESID 247 DATA SEQUENCE APSSDDLEQF AKQFKQRRIK LGFTQADVGL ALGTLYGNVF SQTTICRFEA DATA SEQUENCE LQLSFKNMCK LKPLLNKWLE ETDXXXXXXX XXXXXXXXXX XXXXXXSIEV DATA SEQUENCE GVKGALESHF LKCPKPSAHE ITGLADSLQL EKEVVRVWFC NRRQKEKRMT DATA SEQUENCE P 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 247 A HA 0.000 nan 4.320 nan 0.000 0.244 247 A C 0.000 177.631 177.584 0.078 0.000 1.274 247 A CA 0.000 52.062 52.037 0.041 0.000 0.836 247 A CB 0.000 19.053 19.000 0.089 0.000 0.831 248 P HA 0.581 nan 4.420 nan 0.000 0.281 248 P C 0.338 177.761 177.300 0.206 0.000 1.249 248 P CA -0.250 62.907 63.100 0.095 0.000 0.810 248 P CB 1.073 32.790 31.700 0.028 0.000 1.008 249 S N -0.128 115.647 115.700 0.125 0.000 2.617 249 S HA 0.090 4.560 4.470 -0.000 0.000 0.259 249 S C 1.369 176.053 174.600 0.140 0.000 1.301 249 S CA 0.114 58.369 58.200 0.091 0.000 0.984 249 S CB 0.211 63.431 63.200 0.034 0.000 0.954 249 S HN 0.520 nan 8.310 nan 0.000 0.572 250 S N 0.212 115.942 115.700 0.049 0.000 2.399 250 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 250 S C 1.037 175.668 174.600 0.052 0.000 1.022 250 S CA 1.216 59.453 58.200 0.062 0.000 0.983 250 S CB -0.839 62.341 63.200 -0.033 0.000 0.803 250 S HN 0.745 nan 8.310 nan 0.000 0.480 251 D N 2.114 122.535 120.400 0.034 0.000 2.144 251 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 251 D C 1.573 177.909 176.300 0.061 0.000 0.978 251 D CA 1.200 55.222 54.000 0.037 0.000 0.833 251 D CB -0.537 40.279 40.800 0.025 0.000 0.961 251 D HN 0.370 nan 8.370 nan 0.000 0.470 252 D N 0.290 120.732 120.400 0.071 0.000 2.123 252 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 252 D C 2.308 178.678 176.300 0.116 0.000 0.992 252 D CA 0.521 54.573 54.000 0.087 0.000 0.833 252 D CB -0.279 40.563 40.800 0.070 0.000 0.954 252 D HN 0.244 nan 8.370 nan 0.000 0.455 253 L N 0.555 121.833 121.223 0.091 0.000 2.156 253 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 253 L C 2.458 179.375 176.870 0.078 0.000 1.095 253 L CA 0.785 55.667 54.840 0.069 0.000 0.770 253 L CB -0.195 41.865 42.059 0.001 0.000 0.914 253 L HN 0.006 nan 8.230 nan 0.000 0.439 254 E N -0.055 120.179 120.200 0.056 0.000 2.047 254 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 254 E C 2.173 178.820 176.600 0.079 0.000 0.987 254 E CA 1.223 57.647 56.400 0.039 0.000 0.799 254 E CB 0.090 29.805 29.700 0.026 0.000 0.752 254 E HN 0.515 nan 8.360 nan 0.000 0.449 255 Q N -0.467 119.395 119.800 0.103 0.000 2.079 255 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 255 Q C 2.058 178.151 176.000 0.155 0.000 0.974 255 Q CA 1.368 57.237 55.803 0.109 0.000 0.840 255 Q CB -0.221 28.579 28.738 0.103 0.000 0.898 255 Q HN 0.310 nan 8.270 nan 0.000 0.430 256 F N 1.269 121.268 119.950 0.082 0.000 2.095 256 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 256 F C 2.158 178.085 175.800 0.212 0.000 1.104 256 F CA 1.453 59.536 58.000 0.138 0.000 1.232 256 F CB -0.333 38.746 39.000 0.131 0.000 0.987 256 F HN 0.010 nan 8.300 nan 0.000 0.475 257 A N 0.443 123.413 122.820 0.251 0.000 1.883 257 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 257 A C 2.256 179.923 177.584 0.138 0.000 1.186 257 A CA 2.018 54.173 52.037 0.198 0.000 0.624 257 A CB -0.752 18.270 19.000 0.036 0.000 0.822 257 A HN 0.482 nan 8.150 nan 0.000 0.444 258 K N -0.460 119.989 120.400 0.082 0.000 2.032 258 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 258 K C 2.330 178.952 176.600 0.037 0.000 1.048 258 K CA 1.917 58.239 56.287 0.059 0.000 0.927 258 K CB -0.239 32.287 32.500 0.044 0.000 0.712 258 K HN 0.794 nan 8.250 nan 0.000 0.441 259 Q N 0.255 120.057 119.800 0.004 0.000 2.230 259 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 259 Q C 1.839 177.799 176.000 -0.068 0.000 0.963 259 Q CA 1.171 56.956 55.803 -0.031 0.000 0.866 259 Q CB -0.520 28.202 28.738 -0.028 0.000 0.931 259 Q HN 0.303 nan 8.270 nan 0.000 0.452 260 F N 1.430 121.215 119.950 -0.275 0.000 2.113 260 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 260 F C 2.165 177.935 175.800 -0.050 0.000 1.103 260 F CA 1.792 59.647 58.000 -0.242 0.000 1.248 260 F CB -0.068 38.710 39.000 -0.370 0.000 0.999 260 F HN 0.061 nan 8.300 nan 0.000 0.475 261 K N 0.125 120.568 120.400 0.072 0.000 2.026 261 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 261 K C 2.140 178.700 176.600 -0.066 0.000 1.048 261 K CA 1.898 58.193 56.287 0.013 0.000 0.929 261 K CB -0.312 32.258 32.500 0.116 0.000 0.713 261 K HN 0.431 nan 8.250 nan 0.000 0.439 262 Q N 0.024 119.802 119.800 -0.037 0.000 2.077 262 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 262 Q C 2.212 178.180 176.000 -0.053 0.000 0.989 262 Q CA 1.782 57.566 55.803 -0.032 0.000 0.853 262 Q CB -0.076 28.651 28.738 -0.018 0.000 0.907 262 Q HN 0.316 nan 8.270 nan 0.000 0.418 263 R N 0.047 120.489 120.500 -0.097 0.000 2.115 263 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 263 R C 2.347 178.609 176.300 -0.063 0.000 1.100 263 R CA 0.917 56.965 56.100 -0.088 0.000 0.980 263 R CB -0.211 30.024 30.300 -0.108 0.000 0.875 263 R HN 0.170 nan 8.270 nan 0.000 0.445 264 R N 1.340 121.748 120.500 -0.153 0.000 2.075 264 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 264 R C 2.037 178.399 176.300 0.102 0.000 1.126 264 R CA 1.380 57.470 56.100 -0.017 0.000 0.963 264 R CB -0.200 29.919 30.300 -0.302 0.000 0.858 264 R HN 0.157 nan 8.270 nan 0.000 0.435 265 I N 1.096 121.677 120.570 0.019 0.000 2.252 265 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 265 I C 2.645 178.784 176.117 0.037 0.000 1.102 265 I CA 1.328 62.648 61.300 0.033 0.000 1.385 265 I CB -0.277 37.729 38.000 0.010 0.000 1.064 265 I HN 0.264 nan 8.210 nan 0.000 0.414 266 K N 1.425 121.841 120.400 0.027 0.000 2.097 266 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 266 K C 1.980 178.605 176.600 0.041 0.000 1.049 266 K CA 1.289 57.589 56.287 0.020 0.000 0.933 266 K CB -0.020 32.483 32.500 0.005 0.000 0.717 266 K HN 0.294 nan 8.250 nan 0.000 0.442 267 L N 0.026 121.312 121.223 0.106 0.000 2.552 267 L HA 0.103 4.443 4.340 -0.000 0.000 0.227 267 L C 0.977 177.888 176.870 0.069 0.000 1.146 267 L CA 0.488 55.436 54.840 0.180 0.000 0.858 267 L CB -0.064 42.247 42.059 0.419 0.000 0.969 267 L HN 0.504 nan 8.230 nan 0.000 0.451 268 G N 0.151 108.978 108.800 0.044 0.000 2.246 268 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 268 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 268 G C -0.098 174.695 174.900 -0.178 0.000 1.055 268 G CA -0.246 44.809 45.100 -0.075 0.000 0.851 268 G HN 0.179 nan 8.290 nan 0.000 0.500 269 F N 0.808 120.795 119.950 0.063 0.000 2.425 269 F HA 0.634 5.161 4.527 -0.000 0.000 0.331 269 F C 1.330 177.142 175.800 0.019 0.000 1.085 269 F CA 0.083 58.128 58.000 0.075 0.000 1.028 269 F CB 1.601 40.710 39.000 0.183 0.000 1.177 269 F HN 0.220 nan 8.300 nan 0.000 0.487 270 T N -1.049 113.611 114.554 0.177 0.000 2.847 270 T HA 0.199 4.549 4.350 -0.000 0.000 0.279 270 T C 0.849 175.594 174.700 0.074 0.000 0.984 270 T CA -0.605 61.551 62.100 0.093 0.000 0.988 270 T CB 1.092 69.995 68.868 0.059 0.000 1.040 270 T HN 0.700 nan 8.240 nan 0.000 0.528 271 Q N 0.371 120.199 119.800 0.047 0.000 2.061 271 Q HA -0.108 4.231 4.340 -0.000 0.000 0.204 271 Q C 2.702 178.709 176.000 0.011 0.000 0.984 271 Q CA 1.667 57.488 55.803 0.030 0.000 0.846 271 Q CB -0.655 28.110 28.738 0.045 0.000 0.902 271 Q HN 0.903 nan 8.270 nan 0.000 0.421 272 A N 1.358 124.194 122.820 0.027 0.000 1.908 272 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 272 A C 1.623 179.222 177.584 0.025 0.000 1.181 272 A CA 1.822 53.875 52.037 0.025 0.000 0.627 272 A CB -0.563 18.455 19.000 0.030 0.000 0.818 272 A HN 0.273 nan 8.150 nan 0.000 0.445 273 D N -0.108 120.328 120.400 0.059 0.000 2.103 273 D HA -0.150 4.490 4.640 -0.000 0.000 0.190 273 D C 2.116 178.416 176.300 0.000 0.000 0.997 273 D CA 1.767 55.837 54.000 0.116 0.000 0.833 273 D CB -0.676 40.306 40.800 0.304 0.000 0.961 273 D HN 0.201 nan 8.370 nan 0.000 0.447 274 V N 1.004 120.823 119.914 -0.159 0.000 2.287 274 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 274 V C 2.569 178.481 176.094 -0.302 0.000 1.053 274 V CA 2.185 64.167 62.300 -0.529 0.000 1.027 274 V CB -1.167 30.238 31.823 -0.697 0.000 0.646 274 V HN 0.284 nan 8.190 nan 0.000 0.447 275 G N -0.786 107.937 108.800 -0.128 0.000 2.469 275 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 275 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 275 G C 1.661 176.565 174.900 0.006 0.000 1.150 275 G CA 1.142 46.238 45.100 -0.007 0.000 0.763 275 G HN 0.451 nan 8.290 nan 0.000 0.561 276 L N 0.390 121.607 121.223 -0.010 0.000 2.056 276 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 276 L C 3.278 180.143 176.870 -0.007 0.000 1.078 276 L CA 1.249 56.089 54.840 0.000 0.000 0.749 276 L CB -0.269 41.802 42.059 0.019 0.000 0.901 276 L HN 0.320 nan 8.230 nan 0.000 0.433 277 A N -0.280 122.529 122.820 -0.017 0.000 2.019 277 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 277 A C 2.098 179.660 177.584 -0.037 0.000 1.164 277 A CA 1.164 53.200 52.037 -0.001 0.000 0.644 277 A CB -0.599 18.453 19.000 0.086 0.000 0.805 277 A HN 0.484 nan 8.150 nan 0.000 0.449 278 L N -0.967 120.255 121.223 -0.002 0.000 2.201 278 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 278 L C 2.691 179.609 176.870 0.080 0.000 1.105 278 L CA 0.828 55.751 54.840 0.139 0.000 0.775 278 L CB -0.680 41.519 42.059 0.234 0.000 0.913 278 L HN 0.493 nan 8.230 nan 0.000 0.440 279 G N -0.447 108.357 108.800 0.007 0.000 2.404 279 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 279 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 279 G C 1.567 176.440 174.900 -0.046 0.000 1.189 279 G CA 1.027 46.111 45.100 -0.025 0.000 0.789 279 G HN 0.220 nan 8.290 nan 0.000 0.533 280 T N 1.484 116.003 114.554 -0.058 0.000 2.720 280 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 280 T C 2.368 176.986 174.700 -0.137 0.000 1.037 280 T CA 1.157 63.215 62.100 -0.070 0.000 1.144 280 T CB -0.187 68.655 68.868 -0.043 0.000 0.864 280 T HN 0.129 nan 8.240 nan 0.000 0.444 281 L N -1.373 119.675 121.223 -0.292 0.000 2.249 281 L HA 0.131 4.471 4.340 -0.000 0.000 0.207 281 L C 1.322 177.860 176.870 -0.554 0.000 1.090 281 L CA 0.916 55.414 54.840 -0.571 0.000 0.802 281 L CB -0.020 41.390 42.059 -1.081 0.000 0.947 281 L HN 0.296 nan 8.230 nan 0.000 0.453 282 Y N -1.103 119.228 120.300 0.053 0.000 2.563 282 Y HA 0.412 4.962 4.550 -0.000 0.000 0.250 282 Y C 1.565 177.475 175.900 0.018 0.000 1.126 282 Y CA -0.414 57.711 58.100 0.041 0.000 1.231 282 Y CB 0.021 38.517 38.460 0.059 0.000 1.288 282 Y HN 0.101 nan 8.280 nan 0.000 0.537 283 G N 1.292 110.140 108.800 0.080 0.000 2.203 283 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 283 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 283 G C 0.086 174.992 174.900 0.009 0.000 1.012 283 G CA 0.465 45.583 45.100 0.030 0.000 0.749 283 G HN 0.373 nan 8.290 nan 0.000 0.512 284 N N 0.374 119.096 118.700 0.037 0.000 2.918 284 N HA 0.331 5.071 4.740 -0.000 0.000 0.270 284 N C 0.463 175.872 175.510 -0.168 0.000 1.536 284 N CA -0.140 52.880 53.050 -0.049 0.000 0.877 284 N CB 1.349 39.908 38.487 0.119 0.000 1.190 284 N HN 0.138 nan 8.380 nan 0.000 0.492 285 V N 1.722 121.487 119.914 -0.247 0.000 2.763 285 V HA 0.223 4.343 4.120 -0.000 0.000 0.306 285 V C 0.141 175.948 176.094 -0.480 0.000 1.059 285 V CA 0.419 62.586 62.300 -0.221 0.000 1.138 285 V CB -0.172 31.555 31.823 -0.160 0.000 0.940 285 V HN 0.204 nan 8.190 nan 0.000 0.489 286 F N 1.032 120.959 119.950 -0.039 0.000 2.613 286 F HA 0.563 5.090 4.527 -0.000 0.000 0.314 286 F C 0.428 176.203 175.800 -0.042 0.000 1.075 286 F CA -0.583 57.390 58.000 -0.045 0.000 0.945 286 F CB 2.140 41.098 39.000 -0.069 0.000 1.310 286 F HN 0.567 nan 8.300 nan 0.000 0.467 287 S N 0.883 116.704 115.700 0.202 0.000 2.669 287 S HA 0.154 4.624 4.470 -0.000 0.000 0.270 287 S C 0.830 175.478 174.600 0.079 0.000 1.225 287 S CA -0.526 57.734 58.200 0.099 0.000 0.991 287 S CB 1.431 64.679 63.200 0.080 0.000 0.987 287 S HN 0.775 nan 8.310 nan 0.000 0.552 288 Q N 0.687 120.517 119.800 0.049 0.000 2.135 288 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 288 Q C 1.688 177.712 176.000 0.040 0.000 0.981 288 Q CA 2.277 58.103 55.803 0.038 0.000 0.856 288 Q CB -1.117 27.640 28.738 0.032 0.000 0.902 288 Q HN 0.901 nan 8.270 nan 0.000 0.425 289 T N 0.524 115.103 114.554 0.043 0.000 2.720 289 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 289 T C 1.786 176.510 174.700 0.040 0.000 1.037 289 T CA 1.942 64.065 62.100 0.038 0.000 1.144 289 T CB -0.383 68.506 68.868 0.035 0.000 0.864 289 T HN 0.401 nan 8.240 nan 0.000 0.444 290 T N 2.349 116.934 114.554 0.052 0.000 2.777 290 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 290 T C 1.937 176.629 174.700 -0.013 0.000 1.040 290 T CA 0.703 62.817 62.100 0.023 0.000 1.141 290 T CB -0.239 68.660 68.868 0.053 0.000 0.868 290 T HN 0.201 nan 8.240 nan 0.000 0.444 291 I N 1.315 121.875 120.570 -0.017 0.000 2.226 291 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 291 I C 2.929 179.090 176.117 0.073 0.000 1.100 291 I CA 0.727 62.012 61.300 -0.025 0.000 1.374 291 I CB -1.721 36.269 38.000 -0.016 0.000 1.057 291 I HN 0.403 nan 8.210 nan 0.000 0.413 292 C N 1.957 121.295 119.300 0.064 0.000 2.413 292 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 292 C C 3.092 178.125 174.990 0.072 0.000 1.236 292 C CA 1.040 60.102 59.018 0.072 0.000 1.735 292 C CB -0.950 26.819 27.740 0.048 0.000 2.031 292 C HN 0.421 nan 8.230 nan 0.000 0.474 293 R N -0.994 119.539 120.500 0.055 0.000 2.081 293 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 293 R C 2.130 178.454 176.300 0.040 0.000 1.131 293 R CA 1.925 58.045 56.100 0.033 0.000 0.960 293 R CB -0.744 29.566 30.300 0.016 0.000 0.856 293 R HN 0.679 nan 8.270 nan 0.000 0.436 294 F N 2.190 122.091 119.950 -0.081 0.000 2.126 294 F HA -0.201 4.326 4.527 0.000 0.000 0.299 294 F C 1.862 177.632 175.800 -0.051 0.000 1.096 294 F CA 1.660 59.598 58.000 -0.103 0.000 1.255 294 F CB 0.023 38.903 39.000 -0.201 0.000 0.997 294 F HN -0.000 nan 8.300 nan 0.000 0.479 295 E N -0.298 120.046 120.200 0.240 0.000 2.150 295 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 295 E C 1.916 178.548 176.600 0.053 0.000 0.985 295 E CA 0.807 57.325 56.400 0.195 0.000 0.814 295 E CB -0.280 29.559 29.700 0.232 0.000 0.752 295 E HN 0.437 nan 8.360 nan 0.000 0.466 296 A N 0.817 123.649 122.820 0.020 0.000 2.307 296 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 296 A C 0.937 178.488 177.584 -0.055 0.000 1.228 296 A CA -0.136 51.895 52.037 -0.009 0.000 0.857 296 A CB -0.096 18.906 19.000 0.003 0.000 0.897 296 A HN 0.252 nan 8.150 nan 0.000 0.495 297 L N -1.227 119.921 121.223 -0.125 0.000 3.843 297 L HA -0.265 4.075 4.340 -0.000 0.000 0.411 297 L C 0.185 176.995 176.870 -0.100 0.000 1.205 297 L CA 0.794 55.537 54.840 -0.161 0.000 0.945 297 L CB -2.230 39.761 42.059 -0.114 0.000 1.929 297 L HN 0.664 nan 8.230 nan 0.000 0.934 298 Q N 0.334 120.089 119.800 -0.075 0.000 2.399 298 Q HA 0.475 4.815 4.340 -0.000 0.000 0.307 298 Q C -0.022 175.950 176.000 -0.047 0.000 0.933 298 Q CA 0.129 55.903 55.803 -0.049 0.000 0.995 298 Q CB 0.415 29.133 28.738 -0.033 0.000 1.191 298 Q HN 0.527 nan 8.270 nan 0.000 0.426 299 L N -0.613 120.574 121.223 -0.060 0.000 2.359 299 L HA 0.446 4.786 4.340 -0.000 0.000 0.256 299 L C 0.258 177.109 176.870 -0.032 0.000 1.026 299 L CA -1.156 53.657 54.840 -0.045 0.000 0.828 299 L CB 1.982 44.011 42.059 -0.050 0.000 1.406 299 L HN 0.115 nan 8.230 nan 0.000 0.413 300 S N -0.400 115.293 115.700 -0.012 0.000 2.584 300 S HA 0.056 4.526 4.470 -0.000 0.000 0.270 300 S C 0.900 175.524 174.600 0.040 0.000 1.346 300 S CA -0.190 58.026 58.200 0.026 0.000 1.018 300 S CB 0.384 63.601 63.200 0.028 0.000 0.899 300 S HN 0.602 nan 8.310 nan 0.000 0.542 301 F N 2.232 122.150 119.950 -0.053 0.000 2.120 301 F HA -0.132 4.395 4.527 0.000 0.000 0.300 301 F C 2.206 177.974 175.800 -0.052 0.000 1.095 301 F CA 1.819 59.783 58.000 -0.060 0.000 1.249 301 F CB -0.171 38.801 39.000 -0.047 0.000 0.995 301 F HN 0.645 nan 8.300 nan 0.000 0.480 302 K N 0.019 120.327 120.400 -0.154 0.000 2.103 302 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 302 K C 1.898 178.381 176.600 -0.195 0.000 1.052 302 K CA 1.500 57.643 56.287 -0.239 0.000 0.945 302 K CB -0.650 31.811 32.500 -0.065 0.000 0.722 302 K HN 0.463 nan 8.250 nan 0.000 0.443 303 N N 0.441 119.073 118.700 -0.113 0.000 2.084 303 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 303 N C 1.931 177.382 175.510 -0.099 0.000 1.030 303 N CA 0.871 53.872 53.050 -0.081 0.000 0.849 303 N CB 0.114 38.575 38.487 -0.043 0.000 1.012 303 N HN 0.029 nan 8.380 nan 0.000 0.423 304 M N 0.643 120.157 119.600 -0.143 0.000 2.080 304 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 304 M C 2.429 178.642 176.300 -0.144 0.000 1.068 304 M CA 1.040 56.250 55.300 -0.151 0.000 1.109 304 M CB -1.494 30.938 32.600 -0.279 0.000 1.342 304 M HN 0.410 nan 8.290 nan 0.000 0.405 305 C N 0.059 119.157 119.300 -0.337 0.000 2.429 305 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 305 C C 2.738 177.599 174.990 -0.215 0.000 1.262 305 C CA 0.825 59.637 59.018 -0.343 0.000 1.733 305 C CB -0.937 26.489 27.740 -0.523 0.000 2.010 305 C HN 0.504 nan 8.230 nan 0.000 0.483 306 K N 0.570 120.866 120.400 -0.173 0.000 2.097 306 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 306 K C 1.759 178.280 176.600 -0.131 0.000 1.049 306 K CA 1.150 57.363 56.287 -0.124 0.000 0.933 306 K CB -0.225 32.225 32.500 -0.082 0.000 0.717 306 K HN 0.458 nan 8.250 nan 0.000 0.442 307 L N 0.466 121.611 121.223 -0.131 0.000 2.240 307 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 307 L C 2.359 179.056 176.870 -0.289 0.000 1.106 307 L CA 0.748 55.445 54.840 -0.239 0.000 0.793 307 L CB -0.260 41.629 42.059 -0.283 0.000 0.927 307 L HN 0.172 nan 8.230 nan 0.000 0.446 308 K N 0.953 121.252 120.400 -0.169 0.000 2.032 308 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 308 K C -0.594 175.767 176.600 -0.398 0.000 1.048 308 K CA 1.571 57.652 56.287 -0.343 0.000 0.927 308 K CB -0.776 31.442 32.500 -0.470 0.000 0.712 308 K HN 0.160 nan 8.250 nan 0.000 0.441 309 P HA -0.148 nan 4.420 nan 0.000 0.217 309 P C 1.515 178.716 177.300 -0.164 0.000 1.150 309 P CA 0.920 63.899 63.100 -0.202 0.000 0.832 309 P CB 0.013 31.614 31.700 -0.165 0.000 0.787 310 L N -0.881 120.232 121.223 -0.183 0.000 1.994 310 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 310 L C 2.267 179.085 176.870 -0.086 0.000 1.071 310 L CA 1.700 56.435 54.840 -0.176 0.000 0.745 310 L CB -0.799 41.179 42.059 -0.134 0.000 0.892 310 L HN -0.053 nan 8.230 nan 0.000 0.431 311 L N -0.201 120.939 121.223 -0.137 0.000 2.131 311 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 311 L C 2.213 179.301 176.870 0.364 0.000 1.092 311 L CA 1.236 56.073 54.840 -0.005 0.000 0.759 311 L CB -0.662 41.074 42.059 -0.539 0.000 0.903 311 L HN 0.413 nan 8.230 nan 0.000 0.435 312 N N 0.445 119.322 118.700 0.295 0.000 2.142 312 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 312 N C 1.752 177.384 175.510 0.205 0.000 1.023 312 N CA 1.282 54.540 53.050 0.347 0.000 0.852 312 N CB 0.097 38.683 38.487 0.164 0.000 0.998 312 N HN 0.172 nan 8.380 nan 0.000 0.424 313 K N -0.959 119.487 120.400 0.076 0.000 2.032 313 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 313 K C 1.876 178.603 176.600 0.211 0.000 1.048 313 K CA 1.423 57.720 56.287 0.017 0.000 0.927 313 K CB -0.428 31.882 32.500 -0.317 0.000 0.712 313 K HN 0.331 nan 8.250 nan 0.000 0.441 314 W N 1.718 123.120 121.300 0.169 0.000 2.338 314 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 314 W C 1.746 178.330 176.519 0.109 0.000 1.212 314 W CA 1.003 58.489 57.345 0.235 0.000 1.264 314 W CB -0.293 29.308 29.460 0.235 0.000 1.142 314 W HN -0.050 nan 8.180 nan 0.000 0.512 315 L N 1.164 122.537 121.223 0.250 0.000 2.017 315 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 315 L C 2.358 179.146 176.870 -0.137 0.000 1.073 315 L CA 2.278 57.111 54.840 -0.011 0.000 0.745 315 L CB -1.382 40.815 42.059 0.230 0.000 0.894 315 L HN 0.092 nan 8.230 nan 0.000 0.432 316 E N -0.898 119.294 120.200 -0.015 0.000 2.058 316 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 316 E C 2.060 178.605 176.600 -0.092 0.000 0.997 316 E CA 1.524 57.906 56.400 -0.030 0.000 0.801 316 E CB -0.117 29.594 29.700 0.018 0.000 0.746 316 E HN 0.558 nan 8.360 nan 0.000 0.450 317 E N -0.099 120.034 120.200 -0.112 0.000 2.051 317 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 317 E C 2.414 178.871 176.600 -0.238 0.000 0.991 317 E CA 1.810 58.130 56.400 -0.133 0.000 0.799 317 E CB -0.204 29.449 29.700 -0.078 0.000 0.748 317 E HN 0.394 nan 8.360 nan 0.000 0.449 318 T N 0.493 114.770 114.554 -0.461 0.000 2.904 318 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 318 T C 0.987 175.518 174.700 -0.282 0.000 1.059 318 T CA 0.842 62.650 62.100 -0.487 0.000 1.137 318 T CB -0.371 67.912 68.868 -0.975 0.000 0.879 318 T HN 0.127 nan 8.240 nan 0.000 0.467 344 I N 2.128 122.706 120.570 0.014 0.000 2.692 344 I HA 0.219 4.389 4.170 -0.000 0.000 0.284 344 I C 0.520 176.628 176.117 -0.016 0.000 1.159 344 I CA 0.271 61.561 61.300 -0.016 0.000 1.423 344 I CB 0.454 38.429 38.000 -0.041 0.000 1.380 344 I HN 0.556 nan 8.210 nan 0.000 0.580 345 E N 3.702 123.883 120.200 -0.032 0.000 2.222 345 E HA 0.203 4.553 4.350 -0.000 0.000 0.272 345 E C 0.765 177.346 176.600 -0.031 0.000 0.982 345 E CA -0.764 55.623 56.400 -0.023 0.000 0.842 345 E CB 2.029 31.718 29.700 -0.019 0.000 1.144 345 E HN 0.356 nan 8.360 nan 0.000 0.397 346 V N 2.098 122.001 119.914 -0.018 0.000 2.317 346 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 346 V C 2.024 178.101 176.094 -0.027 0.000 1.065 346 V CA 2.506 64.796 62.300 -0.016 0.000 1.049 346 V CB -0.953 30.866 31.823 -0.006 0.000 0.651 346 V HN 0.988 nan 8.190 nan 0.000 0.450 347 G N -0.117 108.666 108.800 -0.027 0.000 2.459 347 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 347 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 347 G C 1.644 176.515 174.900 -0.048 0.000 1.183 347 G CA 1.398 46.480 45.100 -0.030 0.000 0.776 347 G HN 0.403 nan 8.290 nan 0.000 0.552 348 V N 0.941 120.817 119.914 -0.065 0.000 2.261 348 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 348 V C 2.767 178.756 176.094 -0.175 0.000 1.047 348 V CA 2.379 64.614 62.300 -0.108 0.000 1.015 348 V CB -0.634 31.119 31.823 -0.116 0.000 0.642 348 V HN 0.346 nan 8.190 nan 0.000 0.446 349 K N 0.382 120.686 120.400 -0.161 0.000 2.020 349 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 349 K C 2.294 178.816 176.600 -0.131 0.000 1.050 349 K CA 1.806 57.986 56.287 -0.178 0.000 0.929 349 K CB -0.912 31.563 32.500 -0.041 0.000 0.714 349 K HN 0.563 nan 8.250 nan 0.000 0.443 350 G N 1.057 109.820 108.800 -0.062 0.000 2.446 350 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 350 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 350 G C 1.631 176.504 174.900 -0.046 0.000 1.168 350 G CA 1.202 46.284 45.100 -0.030 0.000 0.771 350 G HN 0.399 nan 8.290 nan 0.000 0.551 351 A N 0.682 123.462 122.820 -0.067 0.000 1.858 351 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 351 A C 2.471 180.041 177.584 -0.023 0.000 1.190 351 A CA 1.460 53.467 52.037 -0.051 0.000 0.617 351 A CB -0.570 18.422 19.000 -0.013 0.000 0.827 351 A HN 0.353 nan 8.150 nan 0.000 0.443 352 L N -0.787 120.336 121.223 -0.167 0.000 2.021 352 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 352 L C 2.735 179.530 176.870 -0.124 0.000 1.074 352 L CA 2.011 56.622 54.840 -0.381 0.000 0.760 352 L CB -0.532 40.706 42.059 -1.368 0.000 0.889 352 L HN 0.543 nan 8.230 nan 0.000 0.433 353 E N 0.084 120.281 120.200 -0.005 0.000 2.077 353 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 353 E C 2.164 178.908 176.600 0.239 0.000 0.989 353 E CA 1.825 58.376 56.400 0.251 0.000 0.800 353 E CB -0.117 29.690 29.700 0.179 0.000 0.746 353 E HN 0.301 nan 8.360 nan 0.000 0.452 354 S N 0.046 115.801 115.700 0.093 0.000 2.359 354 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 354 S C 1.828 176.467 174.600 0.064 0.000 1.039 354 S CA 1.375 59.585 58.200 0.016 0.000 1.042 354 S CB -0.644 62.473 63.200 -0.138 0.000 0.915 354 S HN 0.451 nan 8.310 nan 0.000 0.439 355 H N -0.257 118.935 119.070 0.203 0.000 2.352 355 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 355 H C 2.012 177.561 175.328 0.368 0.000 1.097 355 H CA 1.436 57.642 56.048 0.262 0.000 1.311 355 H CB -0.707 29.249 29.762 0.324 0.000 1.377 355 H HN 0.475 nan 8.280 nan 0.000 0.504 356 F N 1.660 121.882 119.950 0.454 0.000 2.126 356 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 356 F C 2.284 178.234 175.800 0.250 0.000 1.096 356 F CA 0.987 59.242 58.000 0.425 0.000 1.255 356 F CB -0.387 38.759 39.000 0.244 0.000 0.997 356 F HN -0.024 nan 8.300 nan 0.000 0.479 357 L N -0.049 121.266 121.223 0.154 0.000 2.131 357 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 357 L C 2.251 179.096 176.870 -0.042 0.000 1.092 357 L CA 1.386 56.228 54.840 0.002 0.000 0.759 357 L CB -0.655 41.453 42.059 0.083 0.000 0.903 357 L HN 0.151 nan 8.230 nan 0.000 0.435 358 K N 0.005 120.425 120.400 0.033 0.000 2.017 358 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 358 K C 0.929 177.536 176.600 0.011 0.000 1.035 358 K CA 1.066 57.373 56.287 0.033 0.000 0.947 358 K CB -0.052 32.500 32.500 0.086 0.000 0.749 358 K HN 0.397 nan 8.250 nan 0.000 0.443 359 C N 1.460 120.802 119.300 0.070 0.000 2.317 359 C HA 0.478 4.938 4.460 -0.000 0.000 0.306 359 C C -2.150 172.881 174.990 0.067 0.000 1.087 359 C CA -2.203 56.836 59.018 0.036 0.000 1.529 359 C CB 0.574 28.335 27.740 0.035 0.000 1.880 359 C HN 0.188 nan 8.230 nan 0.000 0.417 360 P HA -0.054 nan 4.420 nan 0.000 0.221 360 P C 0.424 177.848 177.300 0.205 0.000 1.150 360 P CA 1.375 64.398 63.100 -0.129 0.000 0.800 360 P CB 0.154 31.604 31.700 -0.417 0.000 0.787 361 K N 0.211 120.651 120.400 0.067 0.000 2.540 361 K HA 0.302 4.622 4.320 -0.000 0.000 0.218 361 K C -2.639 173.935 176.600 -0.042 0.000 1.017 361 K CA -1.713 54.602 56.287 0.046 0.000 1.029 361 K CB 1.052 33.575 32.500 0.038 0.000 1.348 361 K HN -0.034 nan 8.250 nan 0.000 0.508 362 P HA 0.102 nan 4.420 nan 0.000 0.285 362 P C -0.311 176.914 177.300 -0.125 0.000 1.259 362 P CA -0.506 62.470 63.100 -0.207 0.000 0.794 362 P CB 1.333 32.747 31.700 -0.477 0.000 0.940 363 S N 1.478 117.137 115.700 -0.067 0.000 2.589 363 S HA 0.274 4.744 4.470 -0.000 0.000 0.265 363 S C 1.421 176.000 174.600 -0.036 0.000 1.342 363 S CA 0.010 58.200 58.200 -0.015 0.000 1.005 363 S CB 0.381 63.609 63.200 0.047 0.000 0.909 363 S HN 0.490 nan 8.310 nan 0.000 0.555 364 A N 0.577 123.372 122.820 -0.042 0.000 2.186 364 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 364 A C 1.924 179.379 177.584 -0.215 0.000 1.159 364 A CA 1.246 53.204 52.037 -0.132 0.000 0.680 364 A CB -1.029 17.870 19.000 -0.169 0.000 0.787 364 A HN 0.951 nan 8.150 nan 0.000 0.467 365 H N -0.526 118.514 119.070 -0.049 0.000 2.418 365 H HA -0.005 4.551 4.556 -0.000 0.000 0.300 365 H C 1.779 177.067 175.328 -0.067 0.000 1.041 365 H CA 1.086 57.105 56.048 -0.048 0.000 1.364 365 H CB -0.011 29.729 29.762 -0.038 0.000 1.439 365 H HN 0.570 nan 8.280 nan 0.000 0.540 366 E N 1.224 121.444 120.200 0.034 0.000 2.058 366 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 366 E C 2.385 178.916 176.600 -0.114 0.000 0.997 366 E CA 0.701 57.064 56.400 -0.062 0.000 0.801 366 E CB -0.269 29.366 29.700 -0.109 0.000 0.746 366 E HN 0.460 nan 8.360 nan 0.000 0.450 367 I N 0.972 121.465 120.570 -0.127 0.000 2.076 367 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 367 I C 2.853 178.926 176.117 -0.074 0.000 1.059 367 I CA 1.743 62.967 61.300 -0.127 0.000 1.317 367 I CB -0.670 37.266 38.000 -0.107 0.000 1.037 367 I HN 0.157 nan 8.210 nan 0.000 0.398 368 T N 0.327 114.839 114.554 -0.071 0.000 2.737 368 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 368 T C 1.777 176.456 174.700 -0.036 0.000 1.040 368 T CA 1.802 63.870 62.100 -0.053 0.000 1.142 368 T CB -0.619 68.204 68.868 -0.075 0.000 0.861 368 T HN 0.556 nan 8.240 nan 0.000 0.456 369 G N 1.224 110.004 108.800 -0.033 0.000 2.453 369 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.215 369 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.215 369 G C 1.534 176.405 174.900 -0.049 0.000 1.201 369 G CA 0.903 45.986 45.100 -0.029 0.000 0.784 369 G HN 0.558 nan 8.290 nan 0.000 0.545 370 L N 0.713 121.885 121.223 -0.085 0.000 2.127 370 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 370 L C 3.146 179.989 176.870 -0.044 0.000 1.089 370 L CA 1.664 56.444 54.840 -0.100 0.000 0.757 370 L CB -0.297 41.664 42.059 -0.164 0.000 0.899 370 L HN 0.293 nan 8.230 nan 0.000 0.434 371 A N 0.235 123.037 122.820 -0.029 0.000 1.834 371 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 371 A C 1.889 179.465 177.584 -0.013 0.000 1.203 371 A CA 2.167 54.197 52.037 -0.012 0.000 0.621 371 A CB -0.976 18.021 19.000 -0.005 0.000 0.841 371 A HN 0.527 nan 8.150 nan 0.000 0.446 372 D N 0.049 120.441 120.400 -0.013 0.000 2.117 372 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 372 D C 2.474 178.770 176.300 -0.008 0.000 0.987 372 D CA 1.944 55.939 54.000 -0.009 0.000 0.829 372 D CB -0.637 40.159 40.800 -0.007 0.000 0.961 372 D HN 0.582 nan 8.370 nan 0.000 0.460 373 S N 0.271 115.965 115.700 -0.009 0.000 2.400 373 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 373 S C 1.747 176.347 174.600 -0.000 0.000 1.025 373 S CA 0.650 58.848 58.200 -0.003 0.000 0.993 373 S CB -0.343 62.855 63.200 -0.003 0.000 0.808 373 S HN 0.186 nan 8.310 nan 0.000 0.478 374 L N 0.889 122.108 121.223 -0.007 0.000 2.592 374 L HA 0.400 4.740 4.340 -0.000 0.000 0.227 374 L C 0.671 177.531 176.870 -0.016 0.000 1.127 374 L CA 0.641 55.474 54.840 -0.010 0.000 0.884 374 L CB -1.137 40.910 42.059 -0.019 0.000 1.065 374 L HN 0.451 nan 8.230 nan 0.000 0.457 375 Q N 0.186 119.979 119.800 -0.012 0.000 2.454 375 Q HA -0.174 4.166 4.340 -0.000 0.000 0.307 375 Q C -1.252 174.741 176.000 -0.013 0.000 1.430 375 Q CA 0.489 56.285 55.803 -0.010 0.000 0.786 375 Q CB -1.189 27.544 28.738 -0.009 0.000 1.115 375 Q HN 0.401 nan 8.270 nan 0.000 0.389 376 L N -0.027 121.189 121.223 -0.011 0.000 2.393 376 L HA 0.467 4.807 4.340 -0.000 0.000 0.260 376 L C 0.275 177.146 176.870 0.002 0.000 1.002 376 L CA -1.036 53.800 54.840 -0.007 0.000 0.818 376 L CB 1.897 43.947 42.059 -0.015 0.000 1.369 376 L HN 0.119 nan 8.230 nan 0.000 0.412 377 E N 1.337 121.543 120.200 0.009 0.000 2.413 377 E HA -0.062 4.288 4.350 -0.000 0.000 0.263 377 E C 0.358 176.970 176.600 0.020 0.000 1.015 377 E CA 0.013 56.420 56.400 0.013 0.000 0.916 377 E CB 1.195 30.904 29.700 0.017 0.000 0.947 377 E HN 0.427 nan 8.360 nan 0.000 0.440 378 K N 2.792 123.199 120.400 0.012 0.000 2.074 378 K HA -0.289 4.031 4.320 -0.000 0.000 0.209 378 K C 1.808 178.430 176.600 0.036 0.000 1.048 378 K CA 1.990 58.285 56.287 0.013 0.000 0.926 378 K CB 0.075 32.569 32.500 -0.008 0.000 0.713 378 K HN 0.377 nan 8.250 nan 0.000 0.444 379 E N 0.359 120.579 120.200 0.034 0.000 2.150 379 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 379 E C 1.726 178.371 176.600 0.075 0.000 0.985 379 E CA 1.104 57.532 56.400 0.047 0.000 0.814 379 E CB -0.017 29.703 29.700 0.033 0.000 0.752 379 E HN 0.188 nan 8.360 nan 0.000 0.466 380 V N -0.346 119.611 119.914 0.072 0.000 2.453 380 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 380 V C 2.279 178.467 176.094 0.156 0.000 1.048 380 V CA 1.393 63.751 62.300 0.096 0.000 1.049 380 V CB -0.154 31.708 31.823 0.064 0.000 0.672 380 V HN 0.191 nan 8.190 nan 0.000 0.457 381 V N 0.024 120.024 119.914 0.144 0.000 2.379 381 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 381 V C 2.559 178.872 176.094 0.364 0.000 1.044 381 V CA 2.114 64.552 62.300 0.230 0.000 1.036 381 V CB -0.787 31.125 31.823 0.149 0.000 0.664 381 V HN 0.480 nan 8.190 nan 0.000 0.453 382 R N 0.190 120.824 120.500 0.222 0.000 2.083 382 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 382 R C 2.205 178.649 176.300 0.239 0.000 1.137 382 R CA 1.924 58.143 56.100 0.200 0.000 0.951 382 R CB -0.373 29.985 30.300 0.097 0.000 0.851 382 R HN 0.405 nan 8.270 nan 0.000 0.434 383 V N -0.216 119.814 119.914 0.193 0.000 2.515 383 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 383 V C 1.882 178.074 176.094 0.163 0.000 1.058 383 V CA 1.715 64.102 62.300 0.146 0.000 1.064 383 V CB -0.622 31.263 31.823 0.104 0.000 0.675 383 V HN 0.524 nan 8.190 nan 0.000 0.461 384 W N 0.045 121.382 121.300 0.061 0.000 2.363 384 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 384 W C 2.088 178.554 176.519 -0.088 0.000 1.212 384 W CA 1.527 58.855 57.345 -0.027 0.000 1.260 384 W CB -0.287 29.144 29.460 -0.047 0.000 1.131 384 W HN 0.250 nan 8.180 nan 0.000 0.530 385 F N -0.498 119.595 119.950 0.238 0.000 2.206 385 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 385 F C 2.590 178.370 175.800 -0.033 0.000 1.090 385 F CA 1.549 59.626 58.000 0.127 0.000 1.323 385 F CB -0.995 38.176 39.000 0.285 0.000 1.028 385 F HN -0.171 nan 8.300 nan 0.000 0.492 386 C N 0.097 119.494 119.300 0.162 0.000 2.413 386 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 386 C C 2.652 177.598 174.990 -0.073 0.000 1.236 386 C CA 1.043 60.097 59.018 0.059 0.000 1.735 386 C CB -1.161 26.614 27.740 0.058 0.000 2.031 386 C HN 0.469 nan 8.230 nan 0.000 0.474 387 N N 0.589 119.183 118.700 -0.177 0.000 2.142 387 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 387 N C 1.893 177.141 175.510 -0.437 0.000 1.023 387 N CA 1.120 54.003 53.050 -0.279 0.000 0.852 387 N CB -0.503 37.802 38.487 -0.303 0.000 0.998 387 N HN 0.394 nan 8.380 nan 0.000 0.424 388 R N 1.684 121.736 120.500 -0.747 0.000 2.091 388 R HA 0.047 4.387 4.340 -0.000 0.000 0.238 388 R C 2.122 178.074 176.300 -0.580 0.000 1.136 388 R CA 1.313 56.820 56.100 -0.988 0.000 0.959 388 R CB -0.270 28.972 30.300 -1.763 0.000 0.856 388 R HN 0.200 nan 8.270 nan 0.000 0.437 389 R N -0.422 119.935 120.500 -0.238 0.000 2.066 389 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 389 R C 2.422 178.717 176.300 -0.008 0.000 1.131 389 R CA 1.742 57.878 56.100 0.059 0.000 0.955 389 R CB -0.245 30.150 30.300 0.160 0.000 0.851 389 R HN 0.380 nan 8.270 nan 0.000 0.432 390 Q N 0.457 120.218 119.800 -0.065 0.000 2.096 390 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 390 Q C 2.006 177.963 176.000 -0.072 0.000 0.982 390 Q CA 1.489 57.259 55.803 -0.055 0.000 0.850 390 Q CB 0.003 28.702 28.738 -0.066 0.000 0.901 390 Q HN 0.271 nan 8.270 nan 0.000 0.422 391 K N 0.382 120.700 120.400 -0.136 0.000 2.044 391 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 391 K C 1.845 178.405 176.600 -0.068 0.000 1.049 391 K CA 1.094 57.304 56.287 -0.127 0.000 0.927 391 K CB 0.007 32.383 32.500 -0.208 0.000 0.713 391 K HN 0.161 nan 8.250 nan 0.000 0.443 392 E N 0.689 120.865 120.200 -0.039 0.000 2.331 392 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 392 E C 1.304 177.916 176.600 0.020 0.000 1.008 392 E CA 1.126 57.540 56.400 0.025 0.000 0.843 392 E CB 0.064 29.833 29.700 0.115 0.000 0.761 392 E HN 0.326 nan 8.360 nan 0.000 0.507 393 K N 0.353 120.759 120.400 0.010 0.000 2.374 393 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 393 K C 0.607 177.214 176.600 0.011 0.000 1.023 393 K CA -0.163 56.134 56.287 0.016 0.000 1.103 393 K CB 0.462 32.976 32.500 0.023 0.000 0.848 393 K HN -0.061 nan 8.250 nan 0.000 0.528 394 R N 0.999 121.496 120.500 -0.007 0.000 2.679 394 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 394 R C 1.466 177.764 176.300 -0.005 0.000 1.044 394 R CA -0.039 56.054 56.100 -0.012 0.000 1.105 394 R CB 0.382 30.664 30.300 -0.031 0.000 0.989 394 R HN 0.079 nan 8.270 nan 0.000 0.447 395 M N 0.741 120.340 119.600 -0.001 0.000 2.144 395 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 395 M C 0.810 177.101 176.300 -0.016 0.000 1.067 395 M CA 1.729 57.031 55.300 0.003 0.000 1.095 395 M CB -0.342 32.260 32.600 0.004 0.000 1.365 395 M HN 0.656 nan 8.290 nan 0.000 0.406 396 T N -1.460 113.079 114.554 -0.025 0.000 3.008 396 T HA 0.555 4.905 4.350 -0.000 0.000 0.328 396 T C -2.759 171.926 174.700 -0.025 0.000 1.020 396 T CA -1.609 60.477 62.100 -0.023 0.000 1.043 396 T CB 1.597 70.451 68.868 -0.024 0.000 1.010 396 T HN -0.096 nan 8.240 nan 0.000 0.466 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 397 P CB 0.000 31.688 31.700 -0.020 0.000 0.726