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 2opz_1_A DATA FIRST_RESID 249 DATA SEQUENCE NFPNSTNLPR NPSMADYEAR IFTFGTWIYS VNKEQLARAG FYALGEGDKV DATA SEQUENCE KCFHCGGGLT DWKPSEDPWE QHAKWYPGCK YLLEQKGQEY INNIHLTHSL DATA SEQUENCE EECLVRTTE 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 249 N HA 0.000 nan 4.740 nan 0.000 0.220 249 N C 0.000 175.607 175.510 0.162 0.000 1.280 249 N CA 0.000 53.166 53.050 0.194 0.000 0.885 249 N CB 0.000 38.566 38.487 0.132 0.000 1.341 250 F N 1.742 121.710 119.950 0.031 0.000 2.389 250 F HA 0.464 4.991 4.527 -0.000 0.000 0.337 250 F C -1.155 174.668 175.800 0.038 0.000 1.112 250 F CA -1.078 56.945 58.000 0.038 0.000 1.192 250 F CB 0.137 39.167 39.000 0.050 0.000 1.185 250 F HN 0.362 nan 8.300 nan 0.000 0.552 251 P HA 0.023 nan 4.420 nan 0.000 0.310 251 P C -0.075 177.290 177.300 0.108 0.000 1.309 251 P CA -0.082 63.080 63.100 0.104 0.000 0.753 251 P CB 0.453 32.194 31.700 0.068 0.000 1.491 252 N N -0.534 118.211 118.700 0.075 0.000 2.284 252 N HA -0.021 4.719 4.740 -0.000 0.000 0.266 252 N C 1.234 176.790 175.510 0.075 0.000 1.321 252 N CA 0.644 53.730 53.050 0.060 0.000 0.933 252 N CB -1.620 36.893 38.487 0.043 0.000 1.067 252 N HN 0.597 nan 8.380 nan 0.000 0.447 253 S N 0.178 115.914 115.700 0.060 0.000 4.029 253 S HA -0.377 4.093 4.470 -0.000 0.000 0.538 253 S C 1.450 176.118 174.600 0.113 0.000 1.017 253 S CA 3.028 61.271 58.200 0.071 0.000 3.445 253 S CB -2.120 61.126 63.200 0.077 0.000 2.294 253 S HN 0.687 nan 8.310 nan 0.000 0.633 254 T N 2.048 116.704 114.554 0.170 0.000 2.005 254 T HA -0.438 3.912 4.350 -0.000 0.000 0.144 254 T C 1.291 176.190 174.700 0.331 0.000 1.765 254 T CA 2.603 64.873 62.100 0.284 0.000 0.863 254 T CB -2.181 66.883 68.868 0.327 0.000 0.768 254 T HN 0.785 nan 8.240 nan 0.000 0.434 255 N N 2.271 121.129 118.700 0.263 0.000 2.096 255 N HA -0.080 4.660 4.740 -0.000 0.000 0.195 255 N C 0.493 176.082 175.510 0.132 0.000 1.017 255 N CA 1.113 54.265 53.050 0.170 0.000 0.870 255 N CB -0.789 37.772 38.487 0.124 0.000 1.024 255 N HN 0.538 nan 8.380 nan 0.000 0.434 256 L N 0.934 122.183 121.223 0.044 0.000 2.260 256 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 256 L C -2.151 174.545 176.870 -0.289 0.000 1.057 256 L CA -1.947 52.850 54.840 -0.072 0.000 0.811 256 L CB 0.987 43.033 42.059 -0.021 0.000 1.184 256 L HN -0.164 nan 8.230 nan 0.000 0.429 257 P HA 0.057 nan 4.420 nan 0.000 0.269 257 P C 0.259 177.432 177.300 -0.213 0.000 1.211 257 P CA -0.043 62.763 63.100 -0.491 0.000 0.781 257 P CB 0.601 32.242 31.700 -0.098 0.000 0.877 258 R N 1.339 121.747 120.500 -0.154 0.000 2.300 258 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 258 R C 0.372 176.677 176.300 0.008 0.000 0.920 258 R CA 0.462 56.531 56.100 -0.051 0.000 1.046 258 R CB 0.069 30.351 30.300 -0.029 0.000 0.984 258 R HN 0.410 nan 8.270 nan 0.000 0.493 259 N N 0.074 118.800 118.700 0.044 0.000 2.700 259 N HA 0.123 4.862 4.740 -0.000 0.000 0.242 259 N C -2.481 173.060 175.510 0.051 0.000 1.541 259 N CA -1.451 51.627 53.050 0.048 0.000 0.764 259 N CB 1.236 39.772 38.487 0.082 0.000 1.319 259 N HN -0.221 nan 8.380 nan 0.000 0.518 260 P HA -0.180 nan 4.420 nan 0.000 0.218 260 P C 1.367 178.636 177.300 -0.050 0.000 1.152 260 P CA 1.626 64.732 63.100 0.010 0.000 0.857 260 P CB 0.147 31.843 31.700 -0.008 0.000 0.787 261 S N -2.496 113.159 115.700 -0.075 0.000 2.528 261 S HA -0.096 4.374 4.470 -0.000 0.000 0.244 261 S C 1.438 175.935 174.600 -0.172 0.000 0.982 261 S CA 1.007 59.139 58.200 -0.114 0.000 0.953 261 S CB -0.845 62.285 63.200 -0.118 0.000 0.754 261 S HN 0.045 nan 8.310 nan 0.000 0.529 262 M N 0.156 119.637 119.600 -0.198 0.000 2.412 262 M HA 0.430 4.910 4.480 -0.000 0.000 0.315 262 M C 1.797 177.799 176.300 -0.497 0.000 1.092 262 M CA 0.246 55.378 55.300 -0.281 0.000 0.974 262 M CB -0.121 32.277 32.600 -0.336 0.000 1.437 262 M HN 0.450 nan 8.290 nan 0.000 0.524 263 A N 0.566 123.045 122.820 -0.568 0.000 2.019 263 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 263 A C 0.647 177.746 177.584 -0.808 0.000 1.164 263 A CA 1.099 52.473 52.037 -1.104 0.000 0.644 263 A CB -0.385 18.338 19.000 -0.461 0.000 0.805 263 A HN 0.412 nan 8.150 nan 0.000 0.449 264 D N -1.739 118.418 120.400 -0.404 0.000 2.302 264 D HA 0.158 4.798 4.640 -0.000 0.000 0.248 264 D C 0.681 176.909 176.300 -0.120 0.000 1.094 264 D CA -0.428 53.449 54.000 -0.205 0.000 0.897 264 D CB 0.559 41.302 40.800 -0.096 0.000 1.200 264 D HN 0.402 nan 8.370 nan 0.000 0.429 265 Y N 1.687 121.876 120.300 -0.184 0.000 2.030 265 Y HA -0.335 4.215 4.550 -0.000 0.000 0.274 265 Y C 1.935 177.721 175.900 -0.191 0.000 1.153 265 Y CA 1.638 59.650 58.100 -0.147 0.000 1.115 265 Y CB 0.292 38.698 38.460 -0.090 0.000 0.969 265 Y HN 0.423 nan 8.280 nan 0.000 0.488 266 E N 0.694 120.867 120.200 -0.045 0.000 2.065 266 E HA -0.338 4.011 4.350 -0.000 0.000 0.201 266 E C 2.335 178.799 176.600 -0.226 0.000 1.016 266 E CA 1.305 57.513 56.400 -0.320 0.000 0.818 266 E CB -0.503 29.145 29.700 -0.087 0.000 0.749 266 E HN 0.627 nan 8.360 nan 0.000 0.453 267 A N 1.341 124.169 122.820 0.013 0.000 1.958 267 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 267 A C 2.100 179.687 177.584 0.004 0.000 1.178 267 A CA 1.929 54.005 52.037 0.066 0.000 0.642 267 A CB -0.504 18.464 19.000 -0.053 0.000 0.816 267 A HN 0.136 nan 8.150 nan 0.000 0.453 268 R N -0.510 119.974 120.500 -0.028 0.000 2.080 268 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 268 R C 2.143 178.466 176.300 0.038 0.000 1.107 268 R CA 1.305 57.412 56.100 0.012 0.000 0.980 268 R CB -0.578 29.784 30.300 0.103 0.000 0.879 268 R HN 0.758 nan 8.270 nan 0.000 0.439 269 I N -1.305 119.289 120.570 0.039 0.000 2.335 269 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 269 I C 1.517 177.613 176.117 -0.036 0.000 1.129 269 I CA 1.554 62.896 61.300 0.070 0.000 1.402 269 I CB -0.644 37.246 38.000 -0.183 0.000 1.069 269 I HN -0.026 nan 8.210 nan 0.000 0.424 270 F N 2.006 121.981 119.950 0.041 0.000 2.641 270 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 270 F C 2.692 178.453 175.800 -0.065 0.000 1.146 270 F CA 1.059 59.051 58.000 -0.012 0.000 1.464 270 F CB -0.427 38.550 39.000 -0.038 0.000 1.101 270 F HN 0.280 nan 8.300 nan 0.000 0.585 271 T N -3.131 111.399 114.554 -0.040 0.000 3.051 271 T HA -0.042 4.308 4.350 -0.000 0.000 0.255 271 T C 0.901 175.418 174.700 -0.304 0.000 1.085 271 T CA 0.306 62.274 62.100 -0.220 0.000 1.109 271 T CB -0.648 67.987 68.868 -0.389 0.000 0.921 271 T HN 0.169 nan 8.240 nan 0.000 0.488 272 F N 2.201 122.092 119.950 -0.098 0.000 2.949 272 F HA 0.504 5.031 4.527 -0.000 0.000 0.291 272 F C 2.017 177.829 175.800 0.020 0.000 1.214 272 F CA -0.851 57.033 58.000 -0.193 0.000 1.381 272 F CB -0.282 38.426 39.000 -0.487 0.000 1.066 272 F HN 0.258 nan 8.300 nan 0.000 0.520 273 G N 0.172 109.090 108.800 0.196 0.000 2.524 273 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 273 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 273 G C 0.846 175.875 174.900 0.215 0.000 1.239 273 G CA 0.530 45.743 45.100 0.189 0.000 0.798 273 G HN 0.260 nan 8.290 nan 0.000 0.557 274 T N 0.972 115.657 114.554 0.218 0.000 3.364 274 T HA 0.181 4.531 4.350 -0.000 0.000 0.323 274 T C -0.790 174.111 174.700 0.336 0.000 1.323 274 T CA -0.353 61.865 62.100 0.197 0.000 1.073 274 T CB -0.077 68.860 68.868 0.115 0.000 1.150 274 T HN 0.333 nan 8.240 nan 0.000 0.727 275 W N 5.862 127.188 121.300 0.043 0.000 2.253 275 W HA 0.308 4.967 4.660 -0.000 0.000 0.348 275 W C 0.597 177.050 176.519 -0.111 0.000 0.920 275 W CA -1.170 56.200 57.345 0.042 0.000 1.518 275 W CB 0.248 29.777 29.460 0.115 0.000 1.446 275 W HN 0.650 nan 8.180 nan 0.000 0.361 276 I N 1.908 122.142 120.570 -0.561 0.000 3.686 276 I HA 0.118 4.288 4.170 -0.000 0.000 0.308 276 I C -0.705 174.857 176.117 -0.924 0.000 1.254 276 I CA 0.220 61.121 61.300 -0.664 0.000 1.175 276 I CB -0.562 37.041 38.000 -0.661 0.000 1.009 276 I HN 0.122 nan 8.210 nan 0.000 0.459 277 Y N 0.638 120.448 120.300 -0.817 0.000 2.496 277 Y HA 0.363 4.913 4.550 -0.000 0.000 0.331 277 Y C 1.928 177.581 175.900 -0.411 0.000 1.140 277 Y CA -0.481 57.161 58.100 -0.763 0.000 1.166 277 Y CB 1.563 39.274 38.460 -1.248 0.000 1.249 277 Y HN 0.087 nan 8.280 nan 0.000 0.479 278 S N 0.170 115.864 115.700 -0.009 0.000 2.398 278 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 278 S C 0.731 175.369 174.600 0.064 0.000 1.038 278 S CA 0.948 59.166 58.200 0.031 0.000 1.080 278 S CB -1.469 61.768 63.200 0.062 0.000 1.039 278 S HN 0.536 nan 8.310 nan 0.000 0.419 279 V N 2.749 122.715 119.914 0.087 0.000 2.678 279 V HA 0.082 4.202 4.120 -0.000 0.000 0.304 279 V C 0.568 176.741 176.094 0.131 0.000 1.086 279 V CA -0.509 61.837 62.300 0.077 0.000 1.246 279 V CB -0.943 30.852 31.823 -0.046 0.000 0.861 279 V HN 0.581 nan 8.190 nan 0.000 0.491 280 N N 4.792 123.513 118.700 0.036 0.000 2.447 280 N HA -0.015 4.725 4.740 -0.000 0.000 0.263 280 N C 1.191 176.565 175.510 -0.226 0.000 1.226 280 N CA 0.492 53.536 53.050 -0.010 0.000 0.906 280 N CB 1.028 39.504 38.487 -0.018 0.000 1.060 280 N HN 0.985 nan 8.380 nan 0.000 0.468 281 K N 3.444 123.641 120.400 -0.338 0.000 2.057 281 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 281 K C 0.903 177.091 176.600 -0.686 0.000 1.050 281 K CA 1.181 56.882 56.287 -0.975 0.000 0.935 281 K CB -0.062 31.808 32.500 -1.050 0.000 0.715 281 K HN 0.351 nan 8.250 nan 0.000 0.439 282 E N 1.360 121.383 120.200 -0.294 0.000 2.171 282 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 282 E C 2.143 178.625 176.600 -0.196 0.000 0.997 282 E CA 1.539 57.871 56.400 -0.114 0.000 0.810 282 E CB -0.132 29.577 29.700 0.016 0.000 0.738 282 E HN 0.461 nan 8.360 nan 0.000 0.467 283 Q N -0.351 119.317 119.800 -0.219 0.000 2.049 283 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 283 Q C 2.265 178.078 176.000 -0.312 0.000 0.971 283 Q CA 0.866 56.550 55.803 -0.197 0.000 0.833 283 Q CB -0.099 28.573 28.738 -0.111 0.000 0.896 283 Q HN 0.275 nan 8.270 nan 0.000 0.434 284 L N 0.207 121.165 121.223 -0.441 0.000 2.012 284 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 284 L C 2.506 179.253 176.870 -0.204 0.000 1.073 284 L CA 1.216 55.816 54.840 -0.400 0.000 0.748 284 L CB -0.608 40.970 42.059 -0.802 0.000 0.891 284 L HN 0.220 nan 8.230 nan 0.000 0.431 285 A N -0.085 122.552 122.820 -0.305 0.000 1.865 285 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 285 A C 2.395 179.768 177.584 -0.351 0.000 1.191 285 A CA 1.852 53.807 52.037 -0.136 0.000 0.623 285 A CB -0.601 18.346 19.000 -0.089 0.000 0.826 285 A HN 0.310 nan 8.150 nan 0.000 0.444 286 R N -0.765 119.430 120.500 -0.508 0.000 2.103 286 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 286 R C 2.258 178.355 176.300 -0.338 0.000 1.142 286 R CA 1.273 57.120 56.100 -0.422 0.000 0.960 286 R CB -0.467 29.696 30.300 -0.228 0.000 0.858 286 R HN 0.519 nan 8.270 nan 0.000 0.439 287 A N -0.381 121.998 122.820 -0.736 0.000 2.216 287 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 287 A C 1.453 178.748 177.584 -0.481 0.000 1.160 287 A CA 1.224 52.435 52.037 -1.378 0.000 0.725 287 A CB -0.253 18.140 19.000 -1.011 0.000 0.784 287 A HN 0.549 nan 8.150 nan 0.000 0.472 288 G N -2.815 105.852 108.800 -0.221 0.000 2.179 288 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 288 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 288 G C -0.027 174.777 174.900 -0.160 0.000 0.990 288 G CA 0.008 45.039 45.100 -0.116 0.000 0.646 288 G HN 0.305 nan 8.290 nan 0.000 0.517 289 F N 0.733 120.688 119.950 0.008 0.000 2.382 289 F HA 0.704 5.230 4.527 -0.000 0.000 0.331 289 F C 0.664 176.535 175.800 0.118 0.000 1.121 289 F CA -0.597 57.389 58.000 -0.023 0.000 1.183 289 F CB 0.702 39.665 39.000 -0.062 0.000 1.207 289 F HN 0.304 nan 8.300 nan 0.000 0.555 290 Y N -0.285 120.117 120.300 0.170 0.000 2.553 290 Y HA 0.829 5.379 4.550 -0.000 0.000 0.347 290 Y C -0.816 174.853 175.900 -0.385 0.000 1.019 290 Y CA -2.439 55.522 58.100 -0.231 0.000 1.032 290 Y CB 0.423 38.789 38.460 -0.157 0.000 1.284 290 Y HN 0.759 nan 8.280 nan 0.000 0.466 291 A N 2.947 125.353 122.820 -0.691 0.000 2.371 291 A HA 0.509 4.829 4.320 -0.000 0.000 0.257 291 A C 0.135 177.702 177.584 -0.028 0.000 1.089 291 A CA -0.646 51.147 52.037 -0.406 0.000 0.794 291 A CB 0.191 18.838 19.000 -0.590 0.000 1.029 291 A HN 1.005 nan 8.150 nan 0.000 0.488 292 L N 1.720 122.969 121.223 0.044 0.000 2.640 292 L HA 0.242 4.582 4.340 -0.000 0.000 0.230 292 L C 1.506 178.431 176.870 0.091 0.000 1.123 292 L CA 0.588 55.486 54.840 0.096 0.000 0.900 292 L CB -0.211 41.894 42.059 0.077 0.000 1.146 292 L HN 1.160 nan 8.230 nan 0.000 0.484 293 G N 1.361 110.227 108.800 0.110 0.000 2.273 293 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 293 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 293 G C 0.185 175.163 174.900 0.129 0.000 1.047 293 G CA 0.194 45.370 45.100 0.126 0.000 0.869 293 G HN 0.550 nan 8.290 nan 0.000 0.502 294 E N -0.330 119.961 120.200 0.151 0.000 4.139 294 E HA 0.465 4.815 4.350 -0.000 0.000 0.227 294 E C 0.968 177.651 176.600 0.138 0.000 1.187 294 E CA 0.203 56.676 56.400 0.121 0.000 1.324 294 E CB 0.284 30.032 29.700 0.080 0.000 1.207 294 E HN 1.496 nan 8.360 nan 0.000 0.422 295 G N 2.348 111.274 108.800 0.209 0.000 2.499 295 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 295 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 295 G C 0.084 175.083 174.900 0.166 0.000 1.251 295 G CA -0.033 45.197 45.100 0.218 0.000 0.917 295 G HN 0.440 nan 8.290 nan 0.000 0.580 296 D N 0.865 121.056 120.400 -0.347 0.000 2.352 296 D HA 0.180 4.820 4.640 -0.000 0.000 0.236 296 D C 0.697 177.098 176.300 0.169 0.000 1.148 296 D CA 0.182 53.957 54.000 -0.374 0.000 0.844 296 D CB -0.077 40.178 40.800 -0.907 0.000 0.933 296 D HN 0.626 nan 8.370 nan 0.000 0.507 297 K N 0.484 120.977 120.400 0.155 0.000 2.412 297 K HA 0.300 4.620 4.320 -0.000 0.000 0.281 297 K C 0.066 176.745 176.600 0.132 0.000 1.027 297 K CA -0.213 56.155 56.287 0.134 0.000 0.989 297 K CB 1.400 33.943 32.500 0.072 0.000 0.935 297 K HN 0.125 nan 8.250 nan 0.000 0.475 298 V N -0.517 119.445 119.914 0.080 0.000 3.130 298 V HA 0.648 4.768 4.120 -0.000 0.000 0.310 298 V C -0.854 175.172 176.094 -0.113 0.000 1.158 298 V CA -1.103 61.171 62.300 -0.043 0.000 1.029 298 V CB 2.133 33.931 31.823 -0.040 0.000 1.057 298 V HN 0.729 nan 8.190 nan 0.000 0.436 299 K N 0.470 120.700 120.400 -0.283 0.000 2.527 299 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 299 K C -1.365 175.049 176.600 -0.310 0.000 0.937 299 K CA -0.478 55.620 56.287 -0.315 0.000 0.826 299 K CB 2.246 34.415 32.500 -0.552 0.000 1.359 299 K HN 1.130 nan 8.250 nan 0.000 0.434 300 C N 4.590 123.784 119.300 -0.177 0.000 2.593 300 C HA 0.275 4.735 4.460 -0.000 0.000 0.409 300 C C 1.780 176.692 174.990 -0.130 0.000 1.304 300 C CA -0.547 58.258 59.018 -0.356 0.000 2.007 300 C CB -1.031 26.413 27.740 -0.492 0.000 2.614 300 C HN 0.881 nan 8.230 nan 0.000 0.585 301 F N 3.767 123.727 119.950 0.017 0.000 2.699 301 F HA 0.078 4.604 4.527 -0.000 0.000 0.298 301 F C 1.674 177.504 175.800 0.050 0.000 1.154 301 F CA 1.441 59.541 58.000 0.168 0.000 1.457 301 F CB -0.787 38.248 39.000 0.058 0.000 1.106 301 F HN 0.811 nan 8.300 nan 0.000 0.585 302 H N 0.621 119.173 119.070 -0.863 0.000 2.570 302 H HA 0.033 4.589 4.556 -0.000 0.000 0.268 302 H C 2.333 177.510 175.328 -0.252 0.000 1.175 302 H CA 1.513 57.176 56.048 -0.641 0.000 1.686 302 H CB -0.249 29.012 29.762 -0.834 0.000 1.456 302 H HN 0.290 nan 8.280 nan 0.000 0.592 303 C N 1.177 120.544 119.300 0.110 0.000 2.430 303 C HA 0.206 4.665 4.460 -0.000 0.000 0.288 303 C C 1.925 176.877 174.990 -0.062 0.000 1.448 303 C CA 0.798 59.868 59.018 0.086 0.000 1.784 303 C CB -1.326 26.482 27.740 0.114 0.000 1.776 303 C HN 0.899 nan 8.230 nan 0.000 0.547 304 G N 0.076 108.803 108.800 -0.122 0.000 2.189 304 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.267 304 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.267 304 G C 0.517 175.262 174.900 -0.258 0.000 0.975 304 G CA 0.465 45.485 45.100 -0.133 0.000 0.644 304 G HN 1.381 nan 8.290 nan 0.000 0.537 305 G N 0.062 108.551 108.800 -0.518 0.000 2.432 305 G HA2 0.605 4.565 3.960 -0.000 0.000 0.239 305 G HA3 0.605 4.565 3.960 -0.000 0.000 0.239 305 G C 0.515 175.131 174.900 -0.475 0.000 1.291 305 G CA 0.623 45.089 45.100 -1.057 0.000 0.863 305 G HN 1.309 nan 8.290 nan 0.000 0.560 306 G N -0.046 108.624 108.800 -0.217 0.000 2.452 306 G HA2 0.559 4.519 3.960 -0.000 0.000 0.324 306 G HA3 0.559 4.519 3.960 -0.000 0.000 0.324 306 G C -1.300 173.599 174.900 -0.001 0.000 1.214 306 G CA -0.529 44.540 45.100 -0.052 0.000 0.947 306 G HN 0.491 nan 8.290 nan 0.000 0.478 307 L N 1.038 122.226 121.223 -0.058 0.000 2.386 307 L HA 0.768 5.108 4.340 -0.000 0.000 0.271 307 L C 0.274 177.087 176.870 -0.093 0.000 0.993 307 L CA -0.501 54.207 54.840 -0.220 0.000 0.819 307 L CB 2.166 43.983 42.059 -0.403 0.000 1.294 307 L HN 0.577 nan 8.230 nan 0.000 0.414 308 T N 0.631 115.014 114.554 -0.286 0.000 2.864 308 T HA 0.497 4.847 4.350 -0.000 0.000 0.299 308 T C -1.150 173.393 174.700 -0.262 0.000 1.166 308 T CA -0.495 61.524 62.100 -0.136 0.000 1.007 308 T CB 1.939 70.751 68.868 -0.093 0.000 1.219 308 T HN 0.545 nan 8.240 nan 0.000 0.506 309 D N -0.322 120.011 120.400 -0.112 0.000 2.873 309 D HA -0.111 4.529 4.640 -0.000 0.000 0.228 309 D C -0.788 175.448 176.300 -0.107 0.000 1.122 309 D CA 0.496 54.426 54.000 -0.117 0.000 0.758 309 D CB -1.409 39.305 40.800 -0.144 0.000 1.094 309 D HN 0.483 nan 8.370 nan 0.000 0.434 310 W N 1.358 122.569 121.300 -0.149 0.000 2.209 310 W HA 0.130 4.790 4.660 -0.000 0.000 0.344 310 W C 1.555 178.036 176.519 -0.064 0.000 1.285 310 W CA 0.325 57.614 57.345 -0.092 0.000 1.267 310 W CB 0.426 29.837 29.460 -0.082 0.000 1.167 310 W HN -0.176 nan 8.180 nan 0.000 0.574 311 K N 3.352 123.866 120.400 0.191 0.000 2.118 311 K HA 0.214 4.534 4.320 -0.000 0.000 0.254 311 K C -1.627 175.067 176.600 0.158 0.000 0.961 311 K CA -1.572 54.789 56.287 0.122 0.000 0.876 311 K CB 1.170 33.713 32.500 0.072 0.000 1.077 311 K HN 0.026 nan 8.250 nan 0.000 0.440 312 P HA -0.294 nan 4.420 nan 0.000 0.216 312 P C 1.003 178.368 177.300 0.109 0.000 1.157 312 P CA 1.652 64.810 63.100 0.097 0.000 0.880 312 P CB 0.191 31.930 31.700 0.066 0.000 0.791 313 S N -0.812 114.950 115.700 0.103 0.000 2.338 313 S HA -0.136 4.334 4.470 -0.000 0.000 0.218 313 S C 0.794 175.479 174.600 0.141 0.000 1.032 313 S CA 0.446 58.708 58.200 0.103 0.000 0.999 313 S CB -1.492 61.756 63.200 0.080 0.000 0.905 313 S HN 0.237 nan 8.310 nan 0.000 0.439 314 E N 2.640 122.944 120.200 0.173 0.000 3.048 314 E HA -0.099 4.251 4.350 -0.000 0.000 0.280 314 E C -0.640 176.136 176.600 0.293 0.000 0.905 314 E CA 0.562 57.103 56.400 0.235 0.000 0.977 314 E CB -0.032 29.842 29.700 0.289 0.000 0.954 314 E HN 0.427 nan 8.360 nan 0.000 0.500 315 D N 3.669 124.246 120.400 0.295 0.000 2.233 315 D HA 0.162 4.802 4.640 -0.000 0.000 0.240 315 D C -2.048 174.521 176.300 0.449 0.000 1.074 315 D CA -2.661 51.532 54.000 0.322 0.000 0.838 315 D CB 1.565 42.548 40.800 0.305 0.000 1.124 315 D HN -0.034 nan 8.370 nan 0.000 0.475 316 P HA -0.128 nan 4.420 nan 0.000 0.215 316 P C 1.074 178.728 177.300 0.589 0.000 1.163 316 P CA 1.526 64.907 63.100 0.467 0.000 0.894 316 P CB -0.022 31.716 31.700 0.064 0.000 0.791 317 W N 0.289 121.862 121.300 0.454 0.000 2.342 317 W HA -0.146 4.514 4.660 -0.000 0.000 0.297 317 W C 2.378 179.195 176.519 0.497 0.000 1.213 317 W CA 0.829 58.420 57.345 0.410 0.000 1.251 317 W CB -0.597 28.982 29.460 0.198 0.000 1.136 317 W HN 0.083 nan 8.180 nan 0.000 0.526 318 E N -0.265 120.327 120.200 0.654 0.000 2.046 318 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 318 E C 2.174 178.965 176.600 0.319 0.000 0.982 318 E CA 0.866 57.509 56.400 0.405 0.000 0.800 318 E CB -0.435 29.407 29.700 0.237 0.000 0.756 318 E HN 0.235 nan 8.360 nan 0.000 0.449 319 Q N 0.153 120.167 119.800 0.356 0.000 2.124 319 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 319 Q C 1.950 178.277 176.000 0.546 0.000 0.977 319 Q CA 1.344 57.331 55.803 0.308 0.000 0.850 319 Q CB -0.529 28.251 28.738 0.070 0.000 0.901 319 Q HN 0.559 nan 8.270 nan 0.000 0.429 320 H N 0.002 119.429 119.070 0.595 0.000 2.293 320 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 320 H C 1.823 177.471 175.328 0.533 0.000 1.082 320 H CA 1.367 57.851 56.048 0.726 0.000 1.308 320 H CB 0.286 30.460 29.762 0.687 0.000 1.375 320 H HN 0.285 nan 8.280 nan 0.000 0.495 321 A N 0.740 123.905 122.820 0.576 0.000 2.014 321 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 321 A C 2.234 179.941 177.584 0.205 0.000 1.163 321 A CA 1.371 53.630 52.037 0.369 0.000 0.652 321 A CB -0.423 18.810 19.000 0.388 0.000 0.808 321 A HN 0.509 nan 8.150 nan 0.000 0.449 322 K N -1.549 118.864 120.400 0.021 0.000 2.148 322 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 322 K C 1.425 177.737 176.600 -0.479 0.000 1.050 322 K CA 1.697 57.724 56.287 -0.434 0.000 0.942 322 K CB -0.228 31.845 32.500 -0.712 0.000 0.724 322 K HN 0.663 nan 8.250 nan 0.000 0.446 323 W N -1.162 120.076 121.300 -0.103 0.000 2.792 323 W HA 0.197 4.857 4.660 -0.000 0.000 0.262 323 W C -0.043 176.163 176.519 -0.522 0.000 1.212 323 W CA -0.500 56.600 57.345 -0.408 0.000 1.433 323 W CB 0.515 29.513 29.460 -0.770 0.000 1.004 323 W HN -0.131 nan 8.180 nan 0.000 0.608 324 Y N 0.192 120.775 120.300 0.472 0.000 2.562 324 Y HA 0.307 4.857 4.550 -0.000 0.000 0.363 324 Y C -1.970 174.109 175.900 0.298 0.000 0.991 324 Y CA -2.190 56.135 58.100 0.376 0.000 1.121 324 Y CB 0.390 39.111 38.460 0.434 0.000 1.159 324 Y HN -0.214 nan 8.280 nan 0.000 0.651 325 P HA -0.119 nan 4.420 nan 0.000 0.218 325 P C 1.689 179.071 177.300 0.137 0.000 1.149 325 P CA 1.425 64.640 63.100 0.190 0.000 0.817 325 P CB 0.361 32.096 31.700 0.060 0.000 0.785 326 G N -1.222 107.671 108.800 0.155 0.000 2.848 326 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.208 326 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.208 326 G C 0.208 175.185 174.900 0.128 0.000 1.152 326 G CA -0.216 44.958 45.100 0.124 0.000 0.789 326 G HN 0.366 nan 8.290 nan 0.000 0.531 327 C N 0.834 120.218 119.300 0.139 0.000 2.648 327 C HA 0.308 4.768 4.460 -0.000 0.000 0.419 327 C C 2.143 177.098 174.990 -0.058 0.000 1.352 327 C CA -0.395 58.665 59.018 0.070 0.000 1.816 327 C CB 0.544 28.351 27.740 0.112 0.000 2.598 327 C HN 0.592 nan 8.230 nan 0.000 0.598 328 K N 3.605 123.905 120.400 -0.166 0.000 2.103 328 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 328 K C 1.656 178.076 176.600 -0.299 0.000 1.052 328 K CA 1.577 57.749 56.287 -0.192 0.000 0.945 328 K CB -0.382 32.019 32.500 -0.164 0.000 0.722 328 K HN 0.920 nan 8.250 nan 0.000 0.443 329 Y N 1.588 121.509 120.300 -0.633 0.000 2.165 329 Y HA -0.245 4.304 4.550 -0.000 0.000 0.286 329 Y C 1.863 177.673 175.900 -0.150 0.000 1.155 329 Y CA 1.495 59.379 58.100 -0.361 0.000 1.164 329 Y CB -0.403 37.818 38.460 -0.398 0.000 0.978 329 Y HN 0.132 nan 8.280 nan 0.000 0.513 330 L N -0.269 120.752 121.223 -0.337 0.000 2.083 330 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 330 L C 2.192 178.879 176.870 -0.306 0.000 1.083 330 L CA 1.656 56.291 54.840 -0.341 0.000 0.752 330 L CB -1.024 40.834 42.059 -0.335 0.000 0.899 330 L HN 0.387 nan 8.230 nan 0.000 0.433 331 L N -0.468 120.632 121.223 -0.205 0.000 2.093 331 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 331 L C 2.342 179.101 176.870 -0.185 0.000 1.085 331 L CA 1.672 56.429 54.840 -0.140 0.000 0.755 331 L CB -0.562 41.471 42.059 -0.044 0.000 0.904 331 L HN 0.398 nan 8.230 nan 0.000 0.435 332 E N -1.323 118.741 120.200 -0.227 0.000 2.107 332 E HA -0.192 4.157 4.350 -0.000 0.000 0.191 332 E C 2.071 178.504 176.600 -0.277 0.000 0.982 332 E CA 0.876 57.151 56.400 -0.208 0.000 0.809 332 E CB -0.071 29.529 29.700 -0.168 0.000 0.756 332 E HN 0.508 nan 8.360 nan 0.000 0.459 333 Q N 0.341 119.878 119.800 -0.439 0.000 2.096 333 Q HA 0.002 4.342 4.340 -0.000 0.000 0.197 333 Q C 1.676 177.291 176.000 -0.642 0.000 0.964 333 Q CA 1.018 56.502 55.803 -0.532 0.000 0.838 333 Q CB 0.248 28.578 28.738 -0.681 0.000 0.906 333 Q HN 0.064 nan 8.270 nan 0.000 0.444 334 K N -0.403 119.585 120.400 -0.687 0.000 2.374 334 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 334 K C 0.478 176.869 176.600 -0.348 0.000 1.040 334 K CA 0.518 56.367 56.287 -0.729 0.000 1.085 334 K CB 1.270 33.044 32.500 -1.211 0.000 0.873 334 K HN 0.267 nan 8.250 nan 0.000 0.539 335 G N 1.907 110.570 108.800 -0.228 0.000 2.855 335 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.352 335 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.352 335 G C 0.473 175.360 174.900 -0.022 0.000 1.415 335 G CA -0.019 45.019 45.100 -0.103 0.000 0.871 335 G HN 0.244 nan 8.290 nan 0.000 0.543 336 Q N -0.263 119.537 119.800 0.000 0.000 2.062 336 Q HA -0.045 4.295 4.340 -0.000 0.000 0.196 336 Q C 2.457 178.483 176.000 0.043 0.000 0.967 336 Q CA 1.562 57.380 55.803 0.024 0.000 0.832 336 Q CB -0.107 28.638 28.738 0.012 0.000 0.899 336 Q HN 0.698 nan 8.270 nan 0.000 0.442 337 E N 0.831 121.051 120.200 0.034 0.000 2.097 337 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 337 E C 1.787 178.413 176.600 0.044 0.000 1.000 337 E CA 1.274 57.691 56.400 0.028 0.000 0.804 337 E CB -0.676 29.035 29.700 0.018 0.000 0.740 337 E HN 0.440 nan 8.360 nan 0.000 0.454 338 Y N 1.467 121.735 120.300 -0.054 0.000 2.070 338 Y HA -0.237 4.312 4.550 -0.000 0.000 0.280 338 Y C 2.373 178.260 175.900 -0.021 0.000 1.148 338 Y CA 1.884 59.950 58.100 -0.057 0.000 1.125 338 Y CB -0.390 38.004 38.460 -0.111 0.000 0.975 338 Y HN -0.087 nan 8.280 nan 0.000 0.492 339 I N 0.407 121.107 120.570 0.216 0.000 2.127 339 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 339 I C 1.982 178.149 176.117 0.084 0.000 1.075 339 I CA 1.738 63.135 61.300 0.161 0.000 1.334 339 I CB -0.642 37.453 38.000 0.158 0.000 1.040 339 I HN 0.342 nan 8.210 nan 0.000 0.405 340 N N 0.750 119.484 118.700 0.056 0.000 2.364 340 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 340 N C 1.515 177.035 175.510 0.017 0.000 1.022 340 N CA 1.039 54.116 53.050 0.045 0.000 0.883 340 N CB -0.567 37.931 38.487 0.018 0.000 0.965 340 N HN 0.491 nan 8.380 nan 0.000 0.438 341 N N 0.574 119.246 118.700 -0.048 0.000 2.207 341 N HA -0.008 4.731 4.740 -0.000 0.000 0.182 341 N C 1.571 176.997 175.510 -0.140 0.000 1.020 341 N CA 0.321 53.314 53.050 -0.095 0.000 0.858 341 N CB 0.232 38.637 38.487 -0.136 0.000 0.991 341 N HN 0.016 nan 8.380 nan 0.000 0.427 342 I N 1.367 121.799 120.570 -0.230 0.000 2.264 342 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 342 I C 2.019 177.986 176.117 -0.250 0.000 1.111 342 I CA 1.508 62.638 61.300 -0.282 0.000 1.382 342 I CB -1.325 36.483 38.000 -0.319 0.000 1.060 342 I HN 0.323 nan 8.210 nan 0.000 0.418 343 H N 0.035 119.041 119.070 -0.107 0.000 2.470 343 H HA 0.091 4.647 4.556 -0.000 0.000 0.289 343 H C 2.358 177.663 175.328 -0.037 0.000 1.033 343 H CA 0.742 56.752 56.048 -0.063 0.000 1.331 343 H CB 0.417 30.147 29.762 -0.053 0.000 1.414 343 H HN 0.293 nan 8.280 nan 0.000 0.545 344 L N -0.085 121.162 121.223 0.040 0.000 2.131 344 L HA -0.102 4.238 4.340 -0.000 0.000 0.206 344 L C 2.421 179.278 176.870 -0.023 0.000 1.087 344 L CA 1.025 55.870 54.840 0.009 0.000 0.767 344 L CB -0.348 41.706 42.059 -0.009 0.000 0.917 344 L HN 0.183 nan 8.230 nan 0.000 0.441 345 T N -2.078 112.448 114.554 -0.046 0.000 2.720 345 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 345 T C 1.808 176.487 174.700 -0.034 0.000 1.037 345 T CA 1.450 63.518 62.100 -0.053 0.000 1.144 345 T CB -0.437 68.386 68.868 -0.075 0.000 0.864 345 T HN 0.439 nan 8.240 nan 0.000 0.444 346 H N 1.027 120.006 119.070 -0.152 0.000 2.293 346 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 346 H C 2.361 177.631 175.328 -0.096 0.000 1.082 346 H CA 1.557 57.511 56.048 -0.156 0.000 1.308 346 H CB -0.082 29.530 29.762 -0.250 0.000 1.375 346 H HN 0.268 nan 8.280 nan 0.000 0.495 347 S N 1.095 116.703 115.700 -0.154 0.000 2.387 347 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 347 S C 2.297 176.798 174.600 -0.165 0.000 1.035 347 S CA 1.164 59.258 58.200 -0.177 0.000 1.014 347 S CB -0.393 62.776 63.200 -0.051 0.000 0.836 347 S HN 0.389 nan 8.310 nan 0.000 0.466 348 L N 1.059 122.212 121.223 -0.117 0.000 2.056 348 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 348 L C 2.674 179.479 176.870 -0.109 0.000 1.078 348 L CA 1.609 56.394 54.840 -0.091 0.000 0.749 348 L CB -0.328 41.694 42.059 -0.063 0.000 0.901 348 L HN 0.380 nan 8.230 nan 0.000 0.433 349 E N -0.085 120.035 120.200 -0.133 0.000 2.077 349 E HA -0.280 4.069 4.350 -0.000 0.000 0.193 349 E C 1.912 178.420 176.600 -0.153 0.000 0.989 349 E CA 1.495 57.824 56.400 -0.119 0.000 0.800 349 E CB 0.010 29.657 29.700 -0.088 0.000 0.746 349 E HN 0.526 nan 8.360 nan 0.000 0.452 350 E N -0.069 119.974 120.200 -0.262 0.000 2.085 350 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 350 E C 2.234 178.756 176.600 -0.130 0.000 0.994 350 E CA 1.235 57.501 56.400 -0.223 0.000 0.801 350 E CB -0.271 29.252 29.700 -0.295 0.000 0.743 350 E HN 0.351 nan 8.360 nan 0.000 0.453 351 C N 0.458 119.687 119.300 -0.119 0.000 2.435 351 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 351 C C 2.399 177.353 174.990 -0.060 0.000 1.321 351 C CA 0.422 59.393 59.018 -0.078 0.000 1.752 351 C CB -0.848 26.851 27.740 -0.069 0.000 1.959 351 C HN 0.356 nan 8.230 nan 0.000 0.500 352 L N -0.108 121.078 121.223 -0.062 0.000 2.313 352 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 352 L C 2.413 179.259 176.870 -0.041 0.000 1.119 352 L CA 0.609 55.421 54.840 -0.046 0.000 0.809 352 L CB -0.324 41.709 42.059 -0.043 0.000 0.933 352 L HN 0.193 nan 8.230 nan 0.000 0.449 353 V N -0.392 119.493 119.914 -0.049 0.000 2.649 353 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 353 V C 2.357 178.430 176.094 -0.034 0.000 1.054 353 V CA 1.167 63.443 62.300 -0.040 0.000 1.073 353 V CB -0.381 31.415 31.823 -0.045 0.000 0.699 353 V HN 0.374 nan 8.190 nan 0.000 0.463 354 R N 0.585 121.061 120.500 -0.040 0.000 2.293 354 R HA -0.113 4.227 4.340 -0.000 0.000 0.219 354 R C 2.135 178.420 176.300 -0.026 0.000 1.091 354 R CA 1.527 57.607 56.100 -0.033 0.000 1.004 354 R CB -0.448 29.830 30.300 -0.037 0.000 0.865 354 R HN 0.733 nan 8.270 nan 0.000 0.469 355 T N -3.384 111.155 114.554 -0.025 0.000 3.113 355 T HA -0.014 4.336 4.350 -0.000 0.000 0.263 355 T C 1.345 176.035 174.700 -0.017 0.000 1.143 355 T CA 0.926 63.014 62.100 -0.020 0.000 1.090 355 T CB 0.156 69.012 68.868 -0.020 0.000 0.922 355 T HN -0.006 nan 8.240 nan 0.000 0.521 356 T N 1.426 115.969 114.554 -0.017 0.000 3.069 356 T HA 0.258 4.608 4.350 -0.000 0.000 0.252 356 T C -0.022 174.671 174.700 -0.013 0.000 1.053 356 T CA -0.398 61.694 62.100 -0.014 0.000 0.964 356 T CB -0.055 68.805 68.868 -0.014 0.000 1.005 356 T HN 0.600 nan 8.240 nan 0.000 0.532 357 E N 0.000 120.191 120.200 -0.014 0.000 2.725 357 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 357 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 357 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440