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 2opy_1_A DATA FIRST_RESID 249 DATA SEQUENCE NFPNSTNLPR NPSMADYEAR IFTFGTWIYS VNKEQLARAG FYALGEGDKV DATA SEQUENCE KCFHCGGGLT DWKPSEDPWE QHAKWYPGCK YLLEQKGQEY INNIHLTHSL DATA SEQUENCE EECLVR 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 0.000 175.529 175.510 0.032 0.000 1.280 249 N CA 0.000 53.053 53.050 0.004 0.000 0.885 249 N CB 0.000 38.423 38.487 -0.106 0.000 1.341 250 F N 0.983 120.971 119.950 0.063 0.000 2.380 250 F HA 0.750 5.274 4.527 -0.006 0.000 0.325 250 F C -1.812 174.049 175.800 0.103 0.000 1.136 250 F CA -1.552 56.499 58.000 0.086 0.000 1.171 250 F CB -0.306 38.735 39.000 0.070 0.000 1.230 250 F HN 0.194 nan 8.300 nan 0.000 0.554 251 P HA 0.079 nan 4.420 nan 0.000 0.276 251 P C -1.242 176.168 177.300 0.184 0.000 1.230 251 P CA -0.367 62.844 63.100 0.185 0.000 0.776 251 P CB 0.962 32.882 31.700 0.366 0.000 0.888 252 N N 1.855 120.576 118.700 0.036 0.000 2.415 252 N HA 0.046 4.783 4.740 -0.005 0.000 0.250 252 N C 0.059 175.689 175.510 0.200 0.000 1.127 252 N CA 0.016 53.120 53.050 0.090 0.000 0.945 252 N CB -0.210 38.253 38.487 -0.040 0.000 1.196 252 N HN 0.094 nan 8.380 nan 0.000 0.499 253 S N 1.429 117.275 115.700 0.244 0.000 2.622 253 S HA 0.093 4.560 4.470 -0.005 0.000 0.236 253 S C 0.402 175.116 174.600 0.191 0.000 0.956 253 S CA -0.334 57.993 58.200 0.211 0.000 0.971 253 S CB -0.042 63.270 63.200 0.187 0.000 0.782 253 S HN 0.564 nan 8.310 nan 0.000 0.468 254 T N 2.198 116.875 114.554 0.204 0.000 2.874 254 T HA 0.203 4.550 4.350 -0.005 0.000 0.281 254 T C 1.139 175.996 174.700 0.262 0.000 0.994 254 T CA -0.527 61.679 62.100 0.177 0.000 1.015 254 T CB 0.533 69.476 68.868 0.124 0.000 1.028 254 T HN 0.121 nan 8.240 nan 0.000 0.523 255 N N 1.154 119.976 118.700 0.203 0.000 2.461 255 N HA 0.115 4.851 4.740 -0.005 0.000 0.188 255 N C -0.420 175.275 175.510 0.309 0.000 1.134 255 N CA 0.289 53.490 53.050 0.252 0.000 0.878 255 N CB 0.052 38.629 38.487 0.149 0.000 0.972 255 N HN 0.428 nan 8.380 nan 0.000 0.456 256 L N 2.593 123.901 121.223 0.141 0.000 2.296 256 L HA 0.397 4.734 4.340 -0.005 0.000 0.286 256 L C -2.159 174.486 176.870 -0.375 0.000 1.023 256 L CA -1.926 52.910 54.840 -0.007 0.000 0.812 256 L CB 1.900 43.963 42.059 0.006 0.000 1.223 256 L HN -0.182 nan 8.230 nan 0.000 0.421 257 P HA -0.016 nan 4.420 nan 0.000 0.265 257 P C -0.005 177.093 177.300 -0.337 0.000 1.193 257 P CA -0.111 62.555 63.100 -0.724 0.000 0.765 257 P CB 1.100 32.742 31.700 -0.097 0.000 0.823 258 R N 3.560 123.861 120.500 -0.331 0.000 2.090 258 R HA -0.051 4.286 4.340 -0.005 0.000 0.228 258 R C 0.719 176.966 176.300 -0.088 0.000 1.110 258 R CA 0.884 56.882 56.100 -0.171 0.000 0.973 258 R CB 0.056 30.256 30.300 -0.166 0.000 0.869 258 R HN 0.407 nan 8.270 nan 0.000 0.440 259 N N 0.284 118.958 118.700 -0.043 0.000 2.800 259 N HA 0.163 4.900 4.740 -0.005 0.000 0.240 259 N C -2.347 173.201 175.510 0.065 0.000 1.096 259 N CA -1.998 51.052 53.050 -0.000 0.000 0.877 259 N CB 1.742 40.226 38.487 -0.004 0.000 1.138 259 N HN -0.037 nan 8.380 nan 0.000 0.509 260 P HA -0.131 nan 4.420 nan 0.000 0.216 260 P C 1.395 178.671 177.300 -0.041 0.000 1.150 260 P CA 1.245 64.363 63.100 0.029 0.000 0.837 260 P CB 0.246 31.948 31.700 0.003 0.000 0.786 261 S N -2.027 113.626 115.700 -0.079 0.000 2.442 261 S HA -0.077 4.390 4.470 -0.005 0.000 0.236 261 S C 1.501 175.988 174.600 -0.188 0.000 1.007 261 S CA 1.041 59.168 58.200 -0.121 0.000 0.965 261 S CB -0.856 62.272 63.200 -0.120 0.000 0.773 261 S HN -0.021 nan 8.310 nan 0.000 0.504 262 M N 0.996 120.454 119.600 -0.236 0.000 2.560 262 M HA 0.469 4.945 4.480 -0.005 0.000 0.297 262 M C 1.607 177.591 176.300 -0.526 0.000 1.201 262 M CA -0.237 54.861 55.300 -0.336 0.000 0.973 262 M CB -0.567 31.731 32.600 -0.504 0.000 1.401 262 M HN 0.503 nan 8.290 nan 0.000 0.497 263 A N -0.254 122.252 122.820 -0.522 0.000 2.066 263 A HA -0.022 4.295 4.320 -0.005 0.000 0.218 263 A C 0.672 177.864 177.584 -0.653 0.000 1.157 263 A CA 0.856 52.356 52.037 -0.895 0.000 0.670 263 A CB -0.111 18.696 19.000 -0.322 0.000 0.804 263 A HN 0.310 nan 8.150 nan 0.000 0.453 264 D N -1.845 118.339 120.400 -0.359 0.000 2.177 264 D HA 0.283 4.919 4.640 -0.005 0.000 0.247 264 D C 0.590 176.818 176.300 -0.120 0.000 1.063 264 D CA -0.431 53.461 54.000 -0.179 0.000 0.867 264 D CB 0.917 41.659 40.800 -0.097 0.000 1.168 264 D HN 0.236 nan 8.370 nan 0.000 0.445 265 Y N 3.156 123.377 120.300 -0.131 0.000 2.014 265 Y HA -0.335 4.212 4.550 -0.005 0.000 0.272 265 Y C 1.945 177.822 175.900 -0.037 0.000 1.164 265 Y CA 1.947 60.005 58.100 -0.070 0.000 1.114 265 Y CB 0.096 38.538 38.460 -0.029 0.000 0.961 265 Y HN 0.369 nan 8.280 nan 0.000 0.489 266 E N 0.484 120.676 120.200 -0.013 0.000 2.086 266 E HA -0.361 3.986 4.350 -0.005 0.000 0.205 266 E C 2.413 178.956 176.600 -0.096 0.000 1.027 266 E CA 1.542 57.889 56.400 -0.087 0.000 0.830 266 E CB -1.108 28.595 29.700 0.004 0.000 0.751 266 E HN 0.618 nan 8.360 nan 0.000 0.456 267 A N 1.674 124.447 122.820 -0.079 0.000 1.903 267 A HA -0.276 4.040 4.320 -0.005 0.000 0.219 267 A C 2.227 179.802 177.584 -0.015 0.000 1.191 267 A CA 2.065 54.072 52.037 -0.050 0.000 0.638 267 A CB -0.544 18.390 19.000 -0.111 0.000 0.823 267 A HN 0.171 nan 8.150 nan 0.000 0.451 268 R N -1.425 119.029 120.500 -0.076 0.000 2.064 268 R HA -0.072 4.264 4.340 -0.005 0.000 0.228 268 R C 2.076 178.463 176.300 0.145 0.000 1.144 268 R CA 1.383 57.501 56.100 0.030 0.000 0.932 268 R CB -0.753 29.573 30.300 0.043 0.000 0.833 268 R HN 0.463 nan 8.270 nan 0.000 0.429 269 I N 0.882 121.396 120.570 -0.093 0.000 2.229 269 I HA -0.325 3.842 4.170 -0.005 0.000 0.250 269 I C 2.023 178.244 176.117 0.173 0.000 1.096 269 I CA 1.344 62.560 61.300 -0.139 0.000 1.358 269 I CB -0.305 37.393 38.000 -0.503 0.000 1.047 269 I HN 0.094 nan 8.210 nan 0.000 0.422 270 F N 1.076 121.021 119.950 -0.007 0.000 2.186 270 F HA -0.197 4.328 4.527 -0.004 0.000 0.299 270 F C 2.752 178.585 175.800 0.056 0.000 1.090 270 F CA 1.816 59.826 58.000 0.016 0.000 1.307 270 F CB -1.173 37.809 39.000 -0.029 0.000 1.019 270 F HN 0.277 nan 8.300 nan 0.000 0.489 271 T N -1.935 112.554 114.554 -0.107 0.000 2.946 271 T HA -0.216 4.130 4.350 -0.005 0.000 0.271 271 T C 1.819 176.318 174.700 -0.335 0.000 1.104 271 T CA 1.309 63.227 62.100 -0.304 0.000 1.114 271 T CB -1.153 67.575 68.868 -0.235 0.000 0.867 271 T HN 0.224 nan 8.240 nan 0.000 0.513 272 F N 2.303 122.121 119.950 -0.220 0.000 2.118 272 F HA 0.376 4.899 4.527 -0.006 0.000 0.293 272 F C 2.250 178.059 175.800 0.015 0.000 1.102 272 F CA 0.539 58.450 58.000 -0.148 0.000 1.247 272 F CB -1.106 37.694 39.000 -0.334 0.000 1.017 272 F HN 0.572 nan 8.300 nan 0.000 0.475 273 G N -0.199 108.684 108.800 0.138 0.000 2.598 273 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.244 273 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.244 273 G C -0.168 174.856 174.900 0.207 0.000 1.302 273 G CA -0.329 44.830 45.100 0.098 0.000 0.903 273 G HN 0.192 nan 8.290 nan 0.000 0.575 274 T N 1.700 116.353 114.554 0.166 0.000 2.761 274 T HA 0.297 4.644 4.350 -0.005 0.000 0.287 274 T C 0.064 174.929 174.700 0.276 0.000 0.931 274 T CA 0.441 62.643 62.100 0.170 0.000 1.164 274 T CB 0.191 69.108 68.868 0.082 0.000 0.876 274 T HN 0.456 nan 8.240 nan 0.000 0.534 275 W N 6.357 127.693 121.300 0.061 0.000 2.335 275 W HA 0.346 5.005 4.660 -0.003 0.000 0.307 275 W C 0.621 177.141 176.519 0.002 0.000 1.117 275 W CA -1.079 56.330 57.345 0.108 0.000 1.228 275 W CB 0.525 30.063 29.460 0.130 0.000 1.240 275 W HN 0.746 nan 8.180 nan 0.000 0.468 276 I N 2.912 123.193 120.570 -0.482 0.000 3.941 276 I HA 0.150 4.316 4.170 -0.005 0.000 0.321 276 I C -0.189 175.511 176.117 -0.696 0.000 1.284 276 I CA -0.103 60.867 61.300 -0.549 0.000 1.226 276 I CB -0.204 37.418 38.000 -0.630 0.000 1.045 276 I HN 0.135 nan 8.210 nan 0.000 0.420 277 Y N 2.554 122.421 120.300 -0.721 0.000 2.385 277 Y HA 0.115 4.660 4.550 -0.008 0.000 0.346 277 Y C 2.350 178.163 175.900 -0.145 0.000 1.270 277 Y CA 0.462 58.280 58.100 -0.471 0.000 1.472 277 Y CB 0.470 38.547 38.460 -0.639 0.000 1.354 277 Y HN 0.117 nan 8.280 nan 0.000 0.611 278 S N 0.055 115.839 115.700 0.140 0.000 2.359 278 S HA -0.160 4.307 4.470 -0.005 0.000 0.223 278 S C 0.730 175.438 174.600 0.180 0.000 1.039 278 S CA 1.056 59.343 58.200 0.146 0.000 1.042 278 S CB -1.393 61.906 63.200 0.166 0.000 0.915 278 S HN 0.541 nan 8.310 nan 0.000 0.439 279 V N 1.489 121.540 119.914 0.228 0.000 2.614 279 V HA 0.372 4.489 4.120 -0.005 0.000 0.291 279 V C 0.358 176.544 176.094 0.154 0.000 1.049 279 V CA -1.206 61.170 62.300 0.127 0.000 1.038 279 V CB 0.260 32.029 31.823 -0.091 0.000 0.980 279 V HN 0.444 nan 8.190 nan 0.000 0.481 280 N N 4.047 122.774 118.700 0.044 0.000 2.411 280 N HA -0.029 4.708 4.740 -0.005 0.000 0.261 280 N C 1.175 176.549 175.510 -0.226 0.000 1.248 280 N CA 0.597 53.637 53.050 -0.016 0.000 0.885 280 N CB 1.066 39.540 38.487 -0.022 0.000 1.062 280 N HN 1.006 nan 8.380 nan 0.000 0.471 281 K N 3.495 123.653 120.400 -0.403 0.000 2.288 281 K HA -0.053 4.264 4.320 -0.005 0.000 0.201 281 K C 0.725 176.846 176.600 -0.797 0.000 1.048 281 K CA 0.865 56.548 56.287 -1.007 0.000 0.956 281 K CB 0.165 31.789 32.500 -1.460 0.000 0.746 281 K HN 0.470 nan 8.250 nan 0.000 0.461 282 E N 1.964 121.932 120.200 -0.386 0.000 2.047 282 E HA -0.186 4.161 4.350 -0.005 0.000 0.191 282 E C 2.160 178.711 176.600 -0.082 0.000 0.987 282 E CA 1.244 57.553 56.400 -0.153 0.000 0.799 282 E CB -0.279 29.405 29.700 -0.027 0.000 0.752 282 E HN 0.525 nan 8.360 nan 0.000 0.449 283 Q N 0.565 120.297 119.800 -0.113 0.000 2.096 283 Q HA -0.111 4.226 4.340 -0.005 0.000 0.204 283 Q C 2.529 178.448 176.000 -0.135 0.000 0.982 283 Q CA 0.997 56.754 55.803 -0.077 0.000 0.850 283 Q CB -0.203 28.498 28.738 -0.061 0.000 0.901 283 Q HN 0.273 nan 8.270 nan 0.000 0.422 284 L N -0.015 121.069 121.223 -0.232 0.000 2.017 284 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 284 L C 2.538 179.408 176.870 0.000 0.000 1.073 284 L CA 1.008 55.755 54.840 -0.155 0.000 0.745 284 L CB -0.607 41.253 42.059 -0.332 0.000 0.894 284 L HN 0.214 nan 8.230 nan 0.000 0.432 285 A N 0.063 122.816 122.820 -0.112 0.000 1.902 285 A HA -0.206 4.111 4.320 -0.005 0.000 0.217 285 A C 2.362 180.053 177.584 0.177 0.000 1.181 285 A CA 1.469 53.509 52.037 0.006 0.000 0.623 285 A CB -0.466 18.362 19.000 -0.286 0.000 0.818 285 A HN 0.328 nan 8.150 nan 0.000 0.443 286 R N -0.568 120.056 120.500 0.207 0.000 2.081 286 R HA -0.050 4.286 4.340 -0.005 0.000 0.235 286 R C 2.207 178.520 176.300 0.022 0.000 1.131 286 R CA 1.135 57.356 56.100 0.202 0.000 0.960 286 R CB -0.446 29.943 30.300 0.148 0.000 0.856 286 R HN 0.476 nan 8.270 nan 0.000 0.436 287 A N 0.092 122.652 122.820 -0.433 0.000 2.239 287 A HA 0.121 4.437 4.320 -0.005 0.000 0.209 287 A C 1.447 178.649 177.584 -0.636 0.000 1.171 287 A CA 1.055 52.306 52.037 -1.310 0.000 0.768 287 A CB -0.283 18.175 19.000 -0.904 0.000 0.790 287 A HN 0.525 nan 8.150 nan 0.000 0.478 288 G N -2.546 106.149 108.800 -0.175 0.000 2.176 288 G HA2 -0.214 3.742 3.960 -0.005 0.000 0.232 288 G HA3 -0.214 3.742 3.960 -0.005 0.000 0.232 288 G C -0.064 174.701 174.900 -0.223 0.000 0.986 288 G CA 0.030 45.048 45.100 -0.137 0.000 0.643 288 G HN 0.339 nan 8.290 nan 0.000 0.522 289 F N 0.919 120.886 119.950 0.028 0.000 2.385 289 F HA 0.696 5.221 4.527 -0.004 0.000 0.336 289 F C 0.663 176.516 175.800 0.089 0.000 1.100 289 F CA -1.035 56.945 58.000 -0.033 0.000 1.116 289 F CB 0.717 39.641 39.000 -0.126 0.000 1.166 289 F HN 0.285 nan 8.300 nan 0.000 0.511 290 Y N 0.188 120.543 120.300 0.091 0.000 2.524 290 Y HA 0.873 5.420 4.550 -0.005 0.000 0.344 290 Y C -0.648 174.936 175.900 -0.527 0.000 1.012 290 Y CA -2.198 55.775 58.100 -0.212 0.000 1.068 290 Y CB 0.673 39.049 38.460 -0.139 0.000 1.249 290 Y HN 0.737 nan 8.280 nan 0.000 0.468 291 A N 3.127 125.320 122.820 -1.045 0.000 2.354 291 A HA 0.463 4.780 4.320 -0.005 0.000 0.269 291 A C 0.343 177.727 177.584 -0.334 0.000 1.109 291 A CA -0.744 50.787 52.037 -0.843 0.000 0.800 291 A CB 0.257 18.562 19.000 -1.159 0.000 1.045 291 A HN 1.045 nan 8.150 nan 0.000 0.489 292 L N 1.684 122.775 121.223 -0.219 0.000 2.307 292 L HA 0.229 4.566 4.340 -0.005 0.000 0.211 292 L C 1.664 178.498 176.870 -0.060 0.000 1.099 292 L CA 0.971 55.751 54.840 -0.099 0.000 0.816 292 L CB -0.119 41.880 42.059 -0.099 0.000 0.952 292 L HN 1.138 nan 8.230 nan 0.000 0.455 293 G N 1.310 110.085 108.800 -0.041 0.000 2.138 293 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.193 293 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.193 293 G C 0.018 174.923 174.900 0.008 0.000 0.998 293 G CA 0.110 45.209 45.100 -0.002 0.000 0.668 293 G HN 0.557 nan 8.290 nan 0.000 0.516 294 E N -0.771 119.425 120.200 -0.007 0.000 2.361 294 E HA 0.568 4.915 4.350 -0.005 0.000 0.270 294 E C 0.730 177.294 176.600 -0.061 0.000 0.911 294 E CA -0.286 56.103 56.400 -0.019 0.000 0.818 294 E CB 1.347 31.030 29.700 -0.028 0.000 1.332 294 E HN 1.784 nan 8.360 nan 0.000 0.402 295 G N 3.926 112.691 108.800 -0.059 0.000 2.601 295 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.252 295 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.252 295 G C -0.109 174.416 174.900 -0.624 0.000 1.294 295 G CA 0.203 45.178 45.100 -0.207 0.000 0.912 295 G HN 0.851 nan 8.290 nan 0.000 0.574 296 D N 0.309 120.215 120.400 -0.823 0.000 2.706 296 D HA 0.294 4.930 4.640 -0.005 0.000 0.236 296 D C 0.532 176.843 176.300 0.019 0.000 1.231 296 D CA -0.142 53.470 54.000 -0.647 0.000 0.828 296 D CB 0.055 40.461 40.800 -0.658 0.000 1.015 296 D HN 0.610 nan 8.370 nan 0.000 0.484 297 K N 0.648 121.019 120.400 -0.047 0.000 2.383 297 K HA 0.325 4.641 4.320 -0.005 0.000 0.286 297 K C 0.101 176.668 176.600 -0.055 0.000 1.051 297 K CA -0.430 55.836 56.287 -0.034 0.000 0.974 297 K CB 1.428 33.876 32.500 -0.086 0.000 0.968 297 K HN 0.181 nan 8.250 nan 0.000 0.475 298 V N -0.224 119.648 119.914 -0.070 0.000 3.046 298 V HA 0.648 4.765 4.120 -0.005 0.000 0.316 298 V C -0.748 175.186 176.094 -0.266 0.000 1.104 298 V CA -1.045 61.120 62.300 -0.224 0.000 1.006 298 V CB 1.982 33.686 31.823 -0.199 0.000 1.058 298 V HN 0.705 nan 8.190 nan 0.000 0.440 299 K N 0.802 120.937 120.400 -0.442 0.000 2.525 299 K HA 0.576 4.893 4.320 -0.005 0.000 0.254 299 K C -1.320 175.104 176.600 -0.292 0.000 0.934 299 K CA -0.451 55.588 56.287 -0.413 0.000 0.802 299 K CB 2.029 34.144 32.500 -0.641 0.000 1.295 299 K HN 1.125 nan 8.250 nan 0.000 0.433 300 C N 5.538 124.777 119.300 -0.102 0.000 2.585 300 C HA 0.216 4.673 4.460 -0.005 0.000 0.406 300 C C 1.859 176.851 174.990 0.004 0.000 1.312 300 C CA -0.498 58.384 59.018 -0.228 0.000 1.924 300 C CB -1.220 26.293 27.740 -0.378 0.000 2.578 300 C HN 0.910 nan 8.230 nan 0.000 0.580 301 F N 3.916 123.931 119.950 0.108 0.000 2.293 301 F HA -0.030 4.494 4.527 -0.006 0.000 0.300 301 F C 2.101 177.905 175.800 0.007 0.000 1.086 301 F CA 1.915 59.993 58.000 0.129 0.000 1.375 301 F CB -0.812 38.170 39.000 -0.030 0.000 1.045 301 F HN 0.820 nan 8.300 nan 0.000 0.516 302 H N 0.938 119.187 119.070 -1.368 0.000 2.320 302 H HA -0.038 4.514 4.556 -0.006 0.000 0.309 302 H C 2.224 177.337 175.328 -0.359 0.000 1.057 302 H CA 2.045 57.502 56.048 -0.985 0.000 1.374 302 H CB -0.397 28.692 29.762 -1.121 0.000 1.421 302 H HN 0.456 nan 8.280 nan 0.000 0.532 303 C N -0.404 118.888 119.300 -0.013 0.000 2.673 303 C HA 0.470 4.927 4.460 -0.005 0.000 0.264 303 C C 1.913 176.836 174.990 -0.111 0.000 1.304 303 C CA 0.586 59.627 59.018 0.039 0.000 1.727 303 C CB -0.248 27.588 27.740 0.160 0.000 1.932 303 C HN 0.776 nan 8.230 nan 0.000 0.563 304 G N 0.551 109.254 108.800 -0.161 0.000 2.184 304 G HA2 -0.030 3.926 3.960 -0.005 0.000 0.264 304 G HA3 -0.030 3.926 3.960 -0.005 0.000 0.264 304 G C 0.564 175.293 174.900 -0.285 0.000 0.975 304 G CA 0.405 45.407 45.100 -0.164 0.000 0.642 304 G HN 1.302 nan 8.290 nan 0.000 0.536 305 G N 0.154 108.612 108.800 -0.569 0.000 2.484 305 G HA2 0.597 4.553 3.960 -0.005 0.000 0.235 305 G HA3 0.597 4.553 3.960 -0.005 0.000 0.235 305 G C 0.515 175.053 174.900 -0.604 0.000 1.282 305 G CA 0.681 45.012 45.100 -1.282 0.000 0.857 305 G HN 1.349 nan 8.290 nan 0.000 0.571 306 G N 0.062 108.726 108.800 -0.227 0.000 2.482 306 G HA2 0.616 4.572 3.960 -0.005 0.000 0.317 306 G HA3 0.616 4.572 3.960 -0.005 0.000 0.317 306 G C -1.159 173.733 174.900 -0.013 0.000 1.241 306 G CA -0.619 44.432 45.100 -0.080 0.000 0.967 306 G HN 0.500 nan 8.290 nan 0.000 0.482 307 L N 0.457 121.606 121.223 -0.124 0.000 2.376 307 L HA 0.814 5.151 4.340 -0.005 0.000 0.258 307 L C 0.377 177.085 176.870 -0.269 0.000 1.013 307 L CA -0.687 53.980 54.840 -0.288 0.000 0.822 307 L CB 1.506 43.318 42.059 -0.412 0.000 1.388 307 L HN 0.815 nan 8.230 nan 0.000 0.413 308 T N -2.811 111.467 114.554 -0.460 0.000 2.731 308 T HA 0.478 4.825 4.350 -0.005 0.000 0.300 308 T C -1.258 173.176 174.700 -0.443 0.000 1.283 308 T CA -0.740 61.161 62.100 -0.331 0.000 1.005 308 T CB 1.698 70.438 68.868 -0.213 0.000 1.420 308 T HN 0.455 nan 8.240 nan 0.000 0.503 309 D N -0.594 119.668 120.400 -0.230 0.000 2.705 309 D HA -0.124 4.512 4.640 -0.005 0.000 0.240 309 D C -1.236 174.961 176.300 -0.171 0.000 1.137 309 D CA 0.621 54.524 54.000 -0.161 0.000 0.677 309 D CB -1.396 39.297 40.800 -0.178 0.000 1.049 309 D HN 0.581 nan 8.370 nan 0.000 0.427 310 W N 1.610 122.880 121.300 -0.051 0.000 2.565 310 W HA 0.111 4.768 4.660 -0.005 0.000 0.325 310 W C 1.472 178.016 176.519 0.042 0.000 1.408 310 W CA -0.081 57.268 57.345 0.006 0.000 1.350 310 W CB 0.404 29.891 29.460 0.045 0.000 1.426 310 W HN -0.165 nan 8.180 nan 0.000 0.538 311 K N 5.111 125.629 120.400 0.197 0.000 2.126 311 K HA 0.128 4.445 4.320 -0.005 0.000 0.257 311 K C -1.387 175.335 176.600 0.203 0.000 1.007 311 K CA -1.352 55.029 56.287 0.157 0.000 0.928 311 K CB 0.324 32.878 32.500 0.089 0.000 1.013 311 K HN 0.077 nan 8.250 nan 0.000 0.473 312 P HA -0.226 nan 4.420 nan 0.000 0.210 312 P C -0.178 177.213 177.300 0.153 0.000 1.151 312 P CA 1.441 64.622 63.100 0.136 0.000 0.949 312 P CB 0.178 31.935 31.700 0.095 0.000 0.786 313 S N 0.147 115.930 115.700 0.139 0.000 2.695 313 S HA 0.303 4.770 4.470 -0.005 0.000 0.275 313 S C -0.243 174.463 174.600 0.175 0.000 1.203 313 S CA -0.267 58.020 58.200 0.145 0.000 1.061 313 S CB -0.463 62.804 63.200 0.111 0.000 1.152 313 S HN 0.079 nan 8.310 nan 0.000 0.495 314 E N 1.920 122.264 120.200 0.240 0.000 2.291 314 E HA 0.171 4.518 4.350 -0.005 0.000 0.276 314 E C -1.872 174.969 176.600 0.402 0.000 0.896 314 E CA -0.457 56.121 56.400 0.297 0.000 0.774 314 E CB 1.308 31.182 29.700 0.290 0.000 1.227 314 E HN 0.420 nan 8.360 nan 0.000 0.413 315 D N 4.552 125.192 120.400 0.400 0.000 2.193 315 D HA 0.226 4.863 4.640 -0.005 0.000 0.244 315 D C -1.888 174.743 176.300 0.553 0.000 1.064 315 D CA -2.248 52.002 54.000 0.416 0.000 0.845 315 D CB 1.997 43.009 40.800 0.354 0.000 1.148 315 D HN 0.174 nan 8.370 nan 0.000 0.464 316 P HA -0.132 nan 4.420 nan 0.000 0.212 316 P C 1.067 178.755 177.300 0.647 0.000 1.178 316 P CA 1.442 64.810 63.100 0.448 0.000 0.915 316 P CB 0.045 31.789 31.700 0.074 0.000 0.788 317 W N 0.212 121.826 121.300 0.524 0.000 2.338 317 W HA -0.150 4.508 4.660 -0.005 0.000 0.304 317 W C 2.545 179.384 176.519 0.533 0.000 1.212 317 W CA 0.732 58.378 57.345 0.501 0.000 1.264 317 W CB -0.586 29.052 29.460 0.297 0.000 1.142 317 W HN 0.040 nan 8.180 nan 0.000 0.512 318 E N -0.133 120.494 120.200 0.712 0.000 2.058 318 E HA -0.272 4.075 4.350 -0.005 0.000 0.194 318 E C 2.172 179.077 176.600 0.509 0.000 0.997 318 E CA 1.307 58.021 56.400 0.524 0.000 0.801 318 E CB -0.294 29.661 29.700 0.425 0.000 0.746 318 E HN 0.321 nan 8.360 nan 0.000 0.450 319 Q N -0.386 119.735 119.800 0.535 0.000 2.079 319 Q HA -0.157 4.180 4.340 -0.005 0.000 0.200 319 Q C 1.995 178.386 176.000 0.652 0.000 0.974 319 Q CA 1.210 57.303 55.803 0.483 0.000 0.840 319 Q CB -0.629 28.321 28.738 0.352 0.000 0.898 319 Q HN 0.568 nan 8.270 nan 0.000 0.430 320 H N 0.254 119.749 119.070 0.708 0.000 2.319 320 H HA -0.154 4.399 4.556 -0.005 0.000 0.297 320 H C 1.902 177.601 175.328 0.617 0.000 1.097 320 H CA 1.360 57.908 56.048 0.834 0.000 1.285 320 H CB 0.300 30.560 29.762 0.831 0.000 1.368 320 H HN 0.302 nan 8.280 nan 0.000 0.495 321 A N 0.831 124.016 122.820 0.608 0.000 1.898 321 A HA -0.183 4.134 4.320 -0.005 0.000 0.216 321 A C 2.262 179.982 177.584 0.227 0.000 1.181 321 A CA 1.658 53.888 52.037 0.322 0.000 0.620 321 A CB -0.541 18.539 19.000 0.133 0.000 0.819 321 A HN 0.473 nan 8.150 nan 0.000 0.442 322 K N -1.492 118.977 120.400 0.115 0.000 2.032 322 K HA -0.214 4.103 4.320 -0.005 0.000 0.209 322 K C 1.616 177.971 176.600 -0.408 0.000 1.048 322 K CA 2.055 58.214 56.287 -0.213 0.000 0.927 322 K CB -0.286 31.855 32.500 -0.597 0.000 0.712 322 K HN 0.675 nan 8.250 nan 0.000 0.441 323 W N -1.265 120.003 121.300 -0.054 0.000 2.996 323 W HA 0.145 4.803 4.660 -0.004 0.000 0.270 323 W C 0.018 176.073 176.519 -0.773 0.000 1.280 323 W CA -0.367 56.714 57.345 -0.440 0.000 1.549 323 W CB 0.477 29.553 29.460 -0.639 0.000 1.079 323 W HN -0.024 nan 8.180 nan 0.000 0.629 324 Y N 0.757 121.332 120.300 0.457 0.000 2.473 324 Y HA 0.239 4.785 4.550 -0.006 0.000 0.345 324 Y C -1.515 174.572 175.900 0.312 0.000 0.932 324 Y CA -2.174 56.158 58.100 0.387 0.000 1.124 324 Y CB 0.067 38.813 38.460 0.478 0.000 1.162 324 Y HN -0.208 nan 8.280 nan 0.000 0.629 325 P HA -0.180 nan 4.420 nan 0.000 0.217 325 P C 1.535 178.957 177.300 0.203 0.000 1.148 325 P CA 1.777 65.041 63.100 0.273 0.000 0.828 325 P CB 0.315 32.080 31.700 0.107 0.000 0.783 326 G N -0.527 108.394 108.800 0.201 0.000 2.744 326 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.211 326 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.211 326 G C 0.533 175.538 174.900 0.175 0.000 1.143 326 G CA -0.136 45.066 45.100 0.169 0.000 0.788 326 G HN 0.439 nan 8.290 nan 0.000 0.534 327 C N 1.847 121.276 119.300 0.215 0.000 2.592 327 C HA 0.281 4.737 4.460 -0.005 0.000 0.408 327 C C 1.969 176.973 174.990 0.024 0.000 1.436 327 C CA -0.593 58.525 59.018 0.167 0.000 1.595 327 C CB 0.200 28.066 27.740 0.210 0.000 2.487 327 C HN 0.325 nan 8.230 nan 0.000 0.610 328 K N 4.052 124.417 120.400 -0.059 0.000 2.097 328 K HA -0.116 4.200 4.320 -0.005 0.000 0.205 328 K C 1.512 177.941 176.600 -0.284 0.000 1.050 328 K CA 1.560 57.753 56.287 -0.157 0.000 0.938 328 K CB -0.712 31.738 32.500 -0.085 0.000 0.718 328 K HN 0.966 nan 8.250 nan 0.000 0.442 329 Y N 1.903 121.797 120.300 -0.676 0.000 2.165 329 Y HA -0.261 4.286 4.550 -0.006 0.000 0.286 329 Y C 2.148 177.978 175.900 -0.117 0.000 1.155 329 Y CA 1.399 59.275 58.100 -0.373 0.000 1.164 329 Y CB -0.476 37.789 38.460 -0.325 0.000 0.978 329 Y HN 0.003 nan 8.280 nan 0.000 0.513 330 L N -0.091 121.046 121.223 -0.145 0.000 1.989 330 L HA -0.194 4.143 4.340 -0.005 0.000 0.211 330 L C 2.280 178.994 176.870 -0.259 0.000 1.071 330 L CA 2.015 56.745 54.840 -0.184 0.000 0.749 330 L CB -1.225 40.734 42.059 -0.166 0.000 0.890 330 L HN 0.388 nan 8.230 nan 0.000 0.431 331 L N -0.103 121.022 121.223 -0.162 0.000 2.079 331 L HA -0.226 4.111 4.340 -0.005 0.000 0.210 331 L C 2.471 179.232 176.870 -0.182 0.000 1.081 331 L CA 2.165 56.928 54.840 -0.129 0.000 0.752 331 L CB -0.910 41.111 42.059 -0.064 0.000 0.896 331 L HN 0.610 nan 8.230 nan 0.000 0.433 332 E N -1.510 118.555 120.200 -0.224 0.000 2.107 332 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 332 E C 1.763 178.188 176.600 -0.292 0.000 0.982 332 E CA 0.844 57.117 56.400 -0.212 0.000 0.809 332 E CB 0.112 29.708 29.700 -0.174 0.000 0.756 332 E HN 0.574 nan 8.360 nan 0.000 0.459 333 Q N -0.364 119.157 119.800 -0.464 0.000 2.354 333 Q HA 0.017 4.354 4.340 -0.005 0.000 0.203 333 Q C 1.282 176.896 176.000 -0.643 0.000 0.933 333 Q CA 0.654 56.126 55.803 -0.552 0.000 0.901 333 Q CB 0.582 28.876 28.738 -0.739 0.000 1.007 333 Q HN 0.153 nan 8.270 nan 0.000 0.495 334 K N -0.736 119.303 120.400 -0.603 0.000 2.474 334 K HA 0.279 4.595 4.320 -0.005 0.000 0.204 334 K C 0.670 177.114 176.600 -0.260 0.000 1.220 334 K CA 0.716 56.651 56.287 -0.586 0.000 0.966 334 K CB 1.241 33.263 32.500 -0.797 0.000 1.049 334 K HN 0.168 nan 8.250 nan 0.000 0.554 335 G N 2.362 111.056 108.800 -0.177 0.000 2.731 335 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.686 335 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.686 335 G C 0.348 175.243 174.900 -0.009 0.000 1.395 335 G CA 0.148 45.199 45.100 -0.081 0.000 0.870 335 G HN 0.131 nan 8.290 nan 0.000 0.591 336 Q N 0.243 120.042 119.800 -0.001 0.000 2.170 336 Q HA -0.036 4.300 4.340 -0.005 0.000 0.203 336 Q C 2.404 178.419 176.000 0.026 0.000 0.976 336 Q CA 2.798 58.614 55.803 0.022 0.000 0.858 336 Q CB -0.129 28.617 28.738 0.013 0.000 0.907 336 Q HN 0.735 nan 8.270 nan 0.000 0.433 337 E N -0.659 119.553 120.200 0.020 0.000 2.021 337 E HA -0.232 4.114 4.350 -0.005 0.000 0.200 337 E C 1.620 178.229 176.600 0.014 0.000 1.015 337 E CA 1.708 58.117 56.400 0.013 0.000 0.824 337 E CB -0.951 28.758 29.700 0.013 0.000 0.762 337 E HN 0.528 nan 8.360 nan 0.000 0.454 338 Y N 1.203 121.453 120.300 -0.083 0.000 2.040 338 Y HA -0.284 4.262 4.550 -0.006 0.000 0.275 338 Y C 2.101 177.942 175.900 -0.097 0.000 1.171 338 Y CA 1.979 60.018 58.100 -0.101 0.000 1.123 338 Y CB -0.491 37.880 38.460 -0.150 0.000 0.963 338 Y HN 0.015 nan 8.280 nan 0.000 0.493 339 I N 0.548 121.087 120.570 -0.052 0.000 2.194 339 I HA -0.415 3.751 4.170 -0.005 0.000 0.246 339 I C 2.039 178.065 176.117 -0.152 0.000 1.093 339 I CA 1.682 62.900 61.300 -0.137 0.000 1.355 339 I CB -0.625 37.423 38.000 0.079 0.000 1.046 339 I HN 0.402 nan 8.210 nan 0.000 0.413 340 N N 0.938 119.614 118.700 -0.041 0.000 2.142 340 N HA -0.198 4.539 4.740 -0.005 0.000 0.186 340 N C 1.686 177.140 175.510 -0.093 0.000 1.023 340 N CA 1.188 54.243 53.050 0.008 0.000 0.852 340 N CB -0.825 37.666 38.487 0.006 0.000 0.998 340 N HN 0.452 nan 8.380 nan 0.000 0.424 341 N N 1.869 120.465 118.700 -0.173 0.000 2.037 341 N HA -0.170 4.566 4.740 -0.005 0.000 0.196 341 N C 1.530 176.863 175.510 -0.295 0.000 1.034 341 N CA 1.066 53.990 53.050 -0.210 0.000 0.861 341 N CB -0.151 38.197 38.487 -0.231 0.000 1.039 341 N HN 0.096 nan 8.380 nan 0.000 0.427 342 I N 0.932 121.218 120.570 -0.474 0.000 2.286 342 I HA -0.209 3.957 4.170 -0.005 0.000 0.248 342 I C 1.923 177.800 176.117 -0.401 0.000 1.115 342 I CA 1.308 62.284 61.300 -0.540 0.000 1.392 342 I CB -1.489 36.127 38.000 -0.639 0.000 1.065 342 I HN 0.311 nan 8.210 nan 0.000 0.418 343 H N -0.006 118.985 119.070 -0.131 0.000 2.395 343 H HA -0.015 4.537 4.556 -0.006 0.000 0.299 343 H C 2.357 177.646 175.328 -0.066 0.000 1.070 343 H CA 0.799 56.816 56.048 -0.051 0.000 1.356 343 H CB 0.124 29.856 29.762 -0.050 0.000 1.401 343 H HN 0.179 nan 8.280 nan 0.000 0.524 344 L N -0.321 120.907 121.223 0.008 0.000 2.027 344 L HA -0.175 4.161 4.340 -0.005 0.000 0.206 344 L C 2.411 179.246 176.870 -0.058 0.000 1.074 344 L CA 1.335 56.162 54.840 -0.022 0.000 0.745 344 L CB -0.438 41.596 42.059 -0.041 0.000 0.898 344 L HN 0.292 nan 8.230 nan 0.000 0.433 345 T N -1.819 112.651 114.554 -0.141 0.000 2.652 345 T HA -0.216 4.130 4.350 -0.005 0.000 0.267 345 T C 1.855 176.468 174.700 -0.144 0.000 1.039 345 T CA 1.409 63.398 62.100 -0.185 0.000 1.153 345 T CB -0.329 68.349 68.868 -0.316 0.000 0.863 345 T HN 0.328 nan 8.240 nan 0.000 0.428 346 H N 0.956 119.987 119.070 -0.065 0.000 2.321 346 H HA 0.048 4.601 4.556 -0.005 0.000 0.300 346 H C 2.788 178.083 175.328 -0.054 0.000 1.087 346 H CA 1.479 57.488 56.048 -0.065 0.000 1.319 346 H CB -0.659 29.044 29.762 -0.098 0.000 1.379 346 H HN 0.279 nan 8.280 nan 0.000 0.501 347 S N 0.849 116.599 115.700 0.084 0.000 2.382 347 S HA -0.084 4.382 4.470 -0.005 0.000 0.228 347 S C 2.302 176.910 174.600 0.012 0.000 1.027 347 S CA 0.472 58.689 58.200 0.027 0.000 0.991 347 S CB -0.291 62.916 63.200 0.013 0.000 0.823 347 S HN 0.285 nan 8.310 nan 0.000 0.469 348 L N 1.245 122.470 121.223 0.004 0.000 2.141 348 L HA -0.093 4.243 4.340 -0.005 0.000 0.209 348 L C 2.333 179.205 176.870 0.003 0.000 1.094 348 L CA 1.523 56.361 54.840 -0.005 0.000 0.763 348 L CB -0.379 41.670 42.059 -0.018 0.000 0.908 348 L HN 0.384 nan 8.230 nan 0.000 0.437 349 E N -0.380 119.828 120.200 0.013 0.000 2.051 349 E HA -0.226 4.121 4.350 -0.005 0.000 0.192 349 E C 1.926 178.540 176.600 0.023 0.000 0.991 349 E CA 1.182 57.596 56.400 0.025 0.000 0.799 349 E CB 0.144 29.876 29.700 0.054 0.000 0.748 349 E HN 0.407 nan 8.360 nan 0.000 0.449 350 E N 0.060 120.274 120.200 0.024 0.000 2.204 350 E HA -0.178 4.168 4.350 -0.005 0.000 0.195 350 E C 2.035 178.639 176.600 0.007 0.000 0.990 350 E CA 0.480 56.888 56.400 0.012 0.000 0.821 350 E CB -0.424 29.276 29.700 0.001 0.000 0.750 350 E HN 0.285 nan 8.360 nan 0.000 0.477 351 C N 0.219 119.522 119.300 0.005 0.000 2.522 351 C HA 0.075 4.532 4.460 -0.005 0.000 0.280 351 C C 2.741 177.733 174.990 0.003 0.000 1.303 351 C CA -0.072 58.947 59.018 0.001 0.000 1.709 351 C CB -1.051 26.688 27.740 -0.002 0.000 2.071 351 C HN 0.369 nan 8.230 nan 0.000 0.492 352 L N 1.159 122.385 121.223 0.004 0.000 2.051 352 L HA -0.181 4.156 4.340 -0.005 0.000 0.214 352 L C 2.606 179.480 176.870 0.006 0.000 1.076 352 L CA 2.250 57.093 54.840 0.004 0.000 0.758 352 L CB -0.766 41.296 42.059 0.005 0.000 0.890 352 L HN 0.478 nan 8.230 nan 0.000 0.433 353 V N -2.446 117.474 119.914 0.009 0.000 2.323 353 V HA -0.128 3.989 4.120 -0.005 0.000 0.244 353 V C 1.782 177.880 176.094 0.007 0.000 1.041 353 V CA 0.596 62.901 62.300 0.009 0.000 1.025 353 V CB -0.721 31.109 31.823 0.013 0.000 0.656 353 V HN 0.293 nan 8.190 nan 0.000 0.451 354 R N 0.000 120.503 120.500 0.005 0.000 2.786 354 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 354 R CA 0.000 56.102 56.100 0.004 0.000 0.921 354 R CB 0.000 30.301 30.300 0.002 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535