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_D 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 0.000 175.610 175.510 0.166 0.000 1.280 249 N CA 0.000 53.126 53.050 0.127 0.000 0.885 249 N CB 0.000 38.546 38.487 0.098 0.000 1.341 250 F N 3.027 122.992 119.950 0.024 0.000 2.594 250 F HA -0.015 4.512 4.527 0.000 0.000 0.384 250 F C -0.991 174.829 175.800 0.034 0.000 1.060 250 F CA 0.466 58.484 58.000 0.031 0.000 1.278 250 F CB 0.252 39.275 39.000 0.038 0.000 0.977 250 F HN 0.499 nan 8.300 nan 0.000 0.576 251 P HA -0.164 nan 4.420 nan 0.000 0.285 251 P C 0.131 177.505 177.300 0.124 0.000 1.587 251 P CA 0.609 63.794 63.100 0.143 0.000 1.225 251 P CB 0.425 32.192 31.700 0.111 0.000 1.162 252 N N -1.263 117.490 118.700 0.088 0.000 2.269 252 N HA -0.041 4.699 4.740 0.000 0.000 0.236 252 N C 1.892 177.437 175.510 0.059 0.000 1.101 252 N CA 1.028 54.114 53.050 0.059 0.000 1.155 252 N CB -1.420 37.091 38.487 0.040 0.000 1.526 252 N HN 0.379 nan 8.380 nan 0.000 0.582 253 S N 0.945 116.671 115.700 0.043 0.000 2.399 253 S HA -0.227 4.243 4.470 0.000 0.000 0.235 253 S C 1.943 176.572 174.600 0.047 0.000 1.063 253 S CA 2.374 60.590 58.200 0.027 0.000 1.070 253 S CB -1.232 61.986 63.200 0.031 0.000 0.904 253 S HN 0.374 nan 8.310 nan 0.000 0.456 254 T N 3.071 117.696 114.554 0.118 0.000 2.588 254 T HA -0.091 4.259 4.350 0.000 0.000 0.261 254 T C 1.900 176.760 174.700 0.267 0.000 1.069 254 T CA 1.411 63.645 62.100 0.223 0.000 1.172 254 T CB -0.779 68.258 68.868 0.282 0.000 0.863 254 T HN 0.480 nan 8.240 nan 0.000 0.408 255 N N 1.347 120.183 118.700 0.227 0.000 2.037 255 N HA -0.081 4.659 4.740 0.000 0.000 0.196 255 N C 0.590 176.171 175.510 0.118 0.000 1.034 255 N CA 0.798 53.952 53.050 0.172 0.000 0.861 255 N CB -0.730 37.819 38.487 0.103 0.000 1.039 255 N HN 0.383 nan 8.380 nan 0.000 0.427 256 L N 2.590 123.818 121.223 0.009 0.000 2.477 256 L HA 0.182 4.522 4.340 0.000 0.000 0.272 256 L C -2.168 174.523 176.870 -0.300 0.000 1.157 256 L CA -1.482 53.307 54.840 -0.085 0.000 0.889 256 L CB 0.118 42.154 42.059 -0.038 0.000 1.158 256 L HN -0.102 nan 8.230 nan 0.000 0.473 257 P HA 0.113 nan 4.420 nan 0.000 0.269 257 P C 0.175 177.334 177.300 -0.236 0.000 1.215 257 P CA -0.260 62.552 63.100 -0.480 0.000 0.780 257 P CB 0.617 32.256 31.700 -0.101 0.000 0.898 258 R N 1.527 121.900 120.500 -0.212 0.000 2.299 258 R HA 0.058 4.398 4.340 0.000 0.000 0.197 258 R C 0.336 176.626 176.300 -0.016 0.000 0.971 258 R CA 0.615 56.660 56.100 -0.092 0.000 1.030 258 R CB -0.034 30.218 30.300 -0.080 0.000 0.932 258 R HN 0.419 nan 8.270 nan 0.000 0.477 259 N N -0.303 118.416 118.700 0.031 0.000 2.700 259 N HA 0.117 4.857 4.740 0.000 0.000 0.242 259 N C -2.470 173.090 175.510 0.083 0.000 1.541 259 N CA -1.343 51.746 53.050 0.065 0.000 0.764 259 N CB 1.181 39.751 38.487 0.137 0.000 1.319 259 N HN -0.215 nan 8.380 nan 0.000 0.518 260 P HA -0.173 nan 4.420 nan 0.000 0.218 260 P C 1.329 178.602 177.300 -0.045 0.000 1.147 260 P CA 1.400 64.515 63.100 0.026 0.000 0.827 260 P CB 0.211 31.909 31.700 -0.002 0.000 0.778 261 S N -2.606 113.048 115.700 -0.077 0.000 2.595 261 S HA -0.033 4.437 4.470 0.000 0.000 0.235 261 S C 1.330 175.811 174.600 -0.198 0.000 0.974 261 S CA 0.769 58.888 58.200 -0.135 0.000 0.942 261 S CB -0.750 62.364 63.200 -0.144 0.000 0.766 261 S HN -0.034 nan 8.310 nan 0.000 0.536 262 M N 0.399 119.883 119.600 -0.193 0.000 2.502 262 M HA 0.463 4.943 4.480 0.000 0.000 0.351 262 M C 1.557 177.508 176.300 -0.581 0.000 1.118 262 M CA 0.012 55.146 55.300 -0.275 0.000 0.952 262 M CB -0.147 32.344 32.600 -0.183 0.000 1.424 262 M HN 0.444 nan 8.290 nan 0.000 0.529 263 A N 0.116 122.571 122.820 -0.608 0.000 2.015 263 A HA -0.050 4.270 4.320 0.000 0.000 0.219 263 A C 0.435 177.565 177.584 -0.757 0.000 1.163 263 A CA 1.127 52.531 52.037 -1.055 0.000 0.646 263 A CB -0.264 18.509 19.000 -0.378 0.000 0.806 263 A HN 0.321 nan 8.150 nan 0.000 0.448 264 D N -1.922 118.236 120.400 -0.403 0.000 2.225 264 D HA 0.319 4.959 4.640 0.000 0.000 0.248 264 D C 0.663 176.909 176.300 -0.090 0.000 1.096 264 D CA -0.500 53.386 54.000 -0.191 0.000 0.863 264 D CB 0.575 41.303 40.800 -0.119 0.000 1.156 264 D HN 0.325 nan 8.370 nan 0.000 0.450 265 Y N 2.904 123.131 120.300 -0.121 0.000 2.040 265 Y HA -0.376 4.174 4.550 0.000 0.000 0.275 265 Y C 1.743 177.653 175.900 0.016 0.000 1.171 265 Y CA 1.921 60.004 58.100 -0.030 0.000 1.123 265 Y CB 0.245 38.720 38.460 0.026 0.000 0.963 265 Y HN 0.475 nan 8.280 nan 0.000 0.493 266 E N 0.579 121.029 120.200 0.415 0.000 2.086 266 E HA -0.367 3.983 4.350 0.000 0.000 0.205 266 E C 2.373 179.083 176.600 0.184 0.000 1.027 266 E CA 1.278 57.872 56.400 0.323 0.000 0.830 266 E CB -0.643 29.114 29.700 0.095 0.000 0.751 266 E HN 0.655 nan 8.360 nan 0.000 0.456 267 A N 1.670 124.475 122.820 -0.026 0.000 1.883 267 A HA -0.233 4.087 4.320 0.000 0.000 0.217 267 A C 2.184 179.756 177.584 -0.021 0.000 1.186 267 A CA 1.735 53.687 52.037 -0.143 0.000 0.624 267 A CB -0.495 18.387 19.000 -0.197 0.000 0.822 267 A HN 0.125 nan 8.150 nan 0.000 0.444 268 R N -0.545 119.965 120.500 0.018 0.000 2.075 268 R HA -0.098 4.242 4.340 0.000 0.000 0.232 268 R C 2.023 178.443 176.300 0.199 0.000 1.126 268 R CA 1.597 57.736 56.100 0.064 0.000 0.963 268 R CB -0.696 29.616 30.300 0.019 0.000 0.858 268 R HN 0.708 nan 8.270 nan 0.000 0.435 269 I N -1.217 119.493 120.570 0.232 0.000 2.361 269 I HA -0.185 3.985 4.170 0.000 0.000 0.251 269 I C 1.792 178.095 176.117 0.310 0.000 1.133 269 I CA 1.412 62.887 61.300 0.291 0.000 1.413 269 I CB -0.714 37.465 38.000 0.300 0.000 1.073 269 I HN -0.127 nan 8.210 nan 0.000 0.424 270 F N 2.248 122.253 119.950 0.091 0.000 2.065 270 F HA -0.270 4.257 4.527 0.000 0.000 0.298 270 F C 3.006 178.807 175.800 0.001 0.000 1.112 270 F CA 2.305 60.333 58.000 0.046 0.000 1.212 270 F CB -1.535 37.470 39.000 0.008 0.000 0.975 270 F HN 0.295 nan 8.300 nan 0.000 0.476 271 T N -2.220 112.404 114.554 0.116 0.000 2.896 271 T HA -0.292 4.058 4.350 0.000 0.000 0.270 271 T C 1.325 175.862 174.700 -0.271 0.000 1.104 271 T CA 1.179 63.209 62.100 -0.117 0.000 1.115 271 T CB -1.197 67.522 68.868 -0.249 0.000 0.843 271 T HN 0.195 nan 8.240 nan 0.000 0.523 272 F N 1.524 121.446 119.950 -0.048 0.000 2.798 272 F HA 0.495 5.022 4.527 0.000 0.000 0.291 272 F C 2.094 177.899 175.800 0.009 0.000 1.174 272 F CA -0.745 57.177 58.000 -0.130 0.000 1.392 272 F CB -0.312 38.481 39.000 -0.345 0.000 0.966 272 F HN 0.241 nan 8.300 nan 0.000 0.509 273 G N 0.169 109.057 108.800 0.147 0.000 2.771 273 G HA2 -0.219 3.741 3.960 0.000 0.000 0.214 273 G HA3 -0.219 3.741 3.960 0.000 0.000 0.214 273 G C 0.721 175.735 174.900 0.189 0.000 1.331 273 G CA 0.606 45.773 45.100 0.112 0.000 0.812 273 G HN 0.229 nan 8.290 nan 0.000 0.628 274 T N 1.057 115.739 114.554 0.213 0.000 2.987 274 T HA 0.187 4.537 4.350 0.000 0.000 0.288 274 T C -0.760 174.187 174.700 0.411 0.000 0.981 274 T CA -0.149 62.086 62.100 0.225 0.000 1.031 274 T CB 0.036 68.993 68.868 0.148 0.000 0.976 274 T HN 0.331 nan 8.240 nan 0.000 0.612 275 W N 6.553 127.920 121.300 0.111 0.000 2.296 275 W HA 0.313 4.973 4.660 0.000 0.000 0.333 275 W C 0.692 177.218 176.519 0.011 0.000 0.931 275 W CA -1.089 56.354 57.345 0.164 0.000 1.538 275 W CB 0.306 29.883 29.460 0.194 0.000 1.417 275 W HN 0.700 nan 8.180 nan 0.000 0.380 276 I N 1.607 121.896 120.570 -0.467 0.000 3.646 276 I HA 0.089 4.259 4.170 0.000 0.000 0.301 276 I C -0.698 174.803 176.117 -1.027 0.000 1.276 276 I CA 0.290 61.203 61.300 -0.644 0.000 1.254 276 I CB -0.311 37.313 38.000 -0.627 0.000 1.020 276 I HN 0.059 nan 8.210 nan 0.000 0.473 277 Y N 1.550 121.305 120.300 -0.908 0.000 2.308 277 Y HA 0.275 4.825 4.550 0.000 0.000 0.329 277 Y C 2.018 177.679 175.900 -0.399 0.000 1.111 277 Y CA 0.016 57.635 58.100 -0.801 0.000 1.179 277 Y CB 1.488 39.187 38.460 -1.269 0.000 1.201 277 Y HN 0.136 nan 8.280 nan 0.000 0.483 278 S N 0.527 116.188 115.700 -0.064 0.000 2.380 278 S HA -0.185 4.285 4.470 0.000 0.000 0.229 278 S C 0.682 175.323 174.600 0.069 0.000 1.050 278 S CA 1.181 59.389 58.200 0.014 0.000 1.100 278 S CB -1.480 61.752 63.200 0.053 0.000 0.984 278 S HN 0.481 nan 8.310 nan 0.000 0.434 279 V N 3.108 123.083 119.914 0.101 0.000 2.539 279 V HA 0.104 4.224 4.120 0.000 0.000 0.300 279 V C 0.727 176.866 176.094 0.074 0.000 1.019 279 V CA -0.714 61.602 62.300 0.027 0.000 1.160 279 V CB -0.986 30.704 31.823 -0.222 0.000 0.901 279 V HN 0.548 nan 8.190 nan 0.000 0.481 280 N N 4.908 123.596 118.700 -0.020 0.000 2.357 280 N HA -0.066 4.674 4.740 0.000 0.000 0.257 280 N C 1.256 176.605 175.510 -0.269 0.000 1.250 280 N CA 0.626 53.641 53.050 -0.058 0.000 0.862 280 N CB 0.789 39.240 38.487 -0.059 0.000 1.066 280 N HN 0.950 nan 8.380 nan 0.000 0.468 281 K N 3.245 123.436 120.400 -0.348 0.000 2.062 281 K HA -0.112 4.208 4.320 0.000 0.000 0.205 281 K C 1.078 177.181 176.600 -0.829 0.000 1.051 281 K CA 1.082 56.794 56.287 -0.958 0.000 0.941 281 K CB -0.065 31.903 32.500 -0.888 0.000 0.719 281 K HN 0.396 nan 8.250 nan 0.000 0.440 282 E N 1.551 121.516 120.200 -0.391 0.000 2.118 282 E HA -0.174 4.176 4.350 0.000 0.000 0.195 282 E C 2.190 178.631 176.600 -0.266 0.000 0.992 282 E CA 1.551 57.813 56.400 -0.230 0.000 0.804 282 E CB -0.118 29.582 29.700 0.001 0.000 0.741 282 E HN 0.401 nan 8.360 nan 0.000 0.458 283 Q N -0.154 119.499 119.800 -0.244 0.000 2.050 283 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 283 Q C 2.322 178.133 176.000 -0.315 0.000 0.980 283 Q CA 1.065 56.754 55.803 -0.191 0.000 0.840 283 Q CB -0.183 28.481 28.738 -0.124 0.000 0.898 283 Q HN 0.309 nan 8.270 nan 0.000 0.424 284 L N 0.261 121.190 121.223 -0.490 0.000 2.012 284 L HA -0.237 4.103 4.340 0.000 0.000 0.210 284 L C 2.580 179.328 176.870 -0.204 0.000 1.073 284 L CA 1.135 55.709 54.840 -0.443 0.000 0.748 284 L CB -0.746 40.834 42.059 -0.800 0.000 0.891 284 L HN 0.213 nan 8.230 nan 0.000 0.431 285 A N 0.172 122.744 122.820 -0.413 0.000 1.892 285 A HA -0.263 4.057 4.320 0.000 0.000 0.218 285 A C 2.407 179.795 177.584 -0.326 0.000 1.188 285 A CA 1.979 53.803 52.037 -0.356 0.000 0.631 285 A CB -0.596 17.974 19.000 -0.715 0.000 0.822 285 A HN 0.348 nan 8.150 nan 0.000 0.447 286 R N -0.797 119.530 120.500 -0.287 0.000 2.096 286 R HA -0.060 4.280 4.340 0.000 0.000 0.235 286 R C 2.247 178.523 176.300 -0.040 0.000 1.127 286 R CA 1.097 57.194 56.100 -0.005 0.000 0.968 286 R CB -0.441 29.962 30.300 0.172 0.000 0.861 286 R HN 0.508 nan 8.270 nan 0.000 0.440 287 A N 0.049 122.574 122.820 -0.491 0.000 2.248 287 A HA 0.088 4.408 4.320 0.000 0.000 0.210 287 A C 1.379 178.805 177.584 -0.264 0.000 1.174 287 A CA 1.084 52.421 52.037 -1.166 0.000 0.750 287 A CB -0.286 18.258 19.000 -0.760 0.000 0.780 287 A HN 0.513 nan 8.150 nan 0.000 0.478 288 G N -2.747 106.054 108.800 0.001 0.000 2.144 288 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 288 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 288 G C -0.074 174.733 174.900 -0.156 0.000 0.988 288 G CA 0.043 45.150 45.100 0.012 0.000 0.659 288 G HN 0.303 nan 8.290 nan 0.000 0.522 289 F N 0.035 120.004 119.950 0.032 0.000 2.408 289 F HA 0.804 5.331 4.527 0.000 0.000 0.325 289 F C 0.588 176.471 175.800 0.139 0.000 1.082 289 F CA -0.535 57.463 58.000 -0.004 0.000 1.032 289 F CB 1.029 40.012 39.000 -0.028 0.000 1.259 289 F HN 0.319 nan 8.300 nan 0.000 0.503 290 Y N -0.687 119.744 120.300 0.218 0.000 2.609 290 Y HA 0.810 5.360 4.550 0.000 0.000 0.336 290 Y C -1.332 174.337 175.900 -0.385 0.000 1.129 290 Y CA -2.445 55.569 58.100 -0.144 0.000 1.040 290 Y CB 0.551 38.937 38.460 -0.123 0.000 1.310 290 Y HN 0.729 nan 8.280 nan 0.000 0.460 291 A N 2.473 124.909 122.820 -0.640 0.000 2.309 291 A HA 0.600 4.920 4.320 0.000 0.000 0.298 291 A C -0.011 177.549 177.584 -0.040 0.000 1.165 291 A CA -0.821 50.933 52.037 -0.471 0.000 0.821 291 A CB 0.355 18.873 19.000 -0.804 0.000 1.102 291 A HN 0.972 nan 8.150 nan 0.000 0.500 292 L N 2.183 123.422 121.223 0.028 0.000 2.591 292 L HA 0.210 4.550 4.340 0.000 0.000 0.228 292 L C 1.594 178.501 176.870 0.062 0.000 1.133 292 L CA 0.703 55.596 54.840 0.089 0.000 0.880 292 L CB -0.261 41.839 42.059 0.068 0.000 1.033 292 L HN 1.143 nan 8.230 nan 0.000 0.450 293 G N 1.146 109.986 108.800 0.066 0.000 2.246 293 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 293 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 293 G C 0.180 175.131 174.900 0.085 0.000 1.055 293 G CA 0.107 45.260 45.100 0.089 0.000 0.851 293 G HN 0.532 nan 8.290 nan 0.000 0.500 294 E N -0.277 119.973 120.200 0.083 0.000 4.129 294 E HA 0.468 4.818 4.350 0.000 0.000 0.222 294 E C 1.054 177.680 176.600 0.042 0.000 1.179 294 E CA 0.270 56.704 56.400 0.057 0.000 1.334 294 E CB 0.146 29.867 29.700 0.036 0.000 1.202 294 E HN 1.471 nan 8.360 nan 0.000 0.428 295 G N 2.225 111.063 108.800 0.063 0.000 2.481 295 G HA2 -0.277 3.683 3.960 0.000 0.000 0.230 295 G HA3 -0.277 3.683 3.960 0.000 0.000 0.230 295 G C 0.097 174.820 174.900 -0.296 0.000 1.210 295 G CA -0.012 45.068 45.100 -0.033 0.000 0.936 295 G HN 0.444 nan 8.290 nan 0.000 0.583 296 D N 1.155 121.176 120.400 -0.631 0.000 2.370 296 D HA 0.165 4.805 4.640 0.000 0.000 0.230 296 D C 0.599 177.022 176.300 0.205 0.000 1.143 296 D CA 0.156 53.834 54.000 -0.537 0.000 0.834 296 D CB -0.085 40.266 40.800 -0.748 0.000 0.944 296 D HN 0.591 nan 8.370 nan 0.000 0.504 297 K N 0.537 121.010 120.400 0.121 0.000 2.350 297 K HA 0.338 4.659 4.320 0.000 0.000 0.279 297 K C 0.214 176.898 176.600 0.139 0.000 1.027 297 K CA -0.375 55.985 56.287 0.122 0.000 0.969 297 K CB 1.875 34.396 32.500 0.036 0.000 0.954 297 K HN 0.090 nan 8.250 nan 0.000 0.474 298 V N -0.812 119.178 119.914 0.127 0.000 3.160 298 V HA 0.656 4.776 4.120 0.000 0.000 0.310 298 V C -1.102 174.963 176.094 -0.049 0.000 1.181 298 V CA -1.067 61.253 62.300 0.033 0.000 1.047 298 V CB 2.139 34.053 31.823 0.151 0.000 1.068 298 V HN 0.743 nan 8.190 nan 0.000 0.441 299 K N 0.666 120.907 120.400 -0.266 0.000 2.565 299 K HA 0.527 4.847 4.320 0.000 0.000 0.251 299 K C -1.055 175.230 176.600 -0.525 0.000 0.956 299 K CA -0.394 55.648 56.287 -0.410 0.000 0.809 299 K CB 1.833 33.959 32.500 -0.624 0.000 1.267 299 K HN 1.216 nan 8.250 nan 0.000 0.438 300 C N 5.331 124.344 119.300 -0.478 0.000 2.642 300 C HA 0.149 4.609 4.460 0.000 0.000 0.420 300 C C 1.812 176.626 174.990 -0.294 0.000 1.349 300 C CA -0.270 58.362 59.018 -0.643 0.000 1.821 300 C CB -0.974 26.323 27.740 -0.737 0.000 2.637 300 C HN 0.905 nan 8.230 nan 0.000 0.605 301 F N 3.489 123.334 119.950 -0.175 0.000 2.661 301 F HA 0.087 4.614 4.527 0.000 0.000 0.298 301 F C 1.936 177.721 175.800 -0.026 0.000 1.137 301 F CA 1.614 59.622 58.000 0.013 0.000 1.454 301 F CB -0.753 38.243 39.000 -0.007 0.000 1.103 301 F HN 0.828 nan 8.300 nan 0.000 0.577 302 H N 0.428 118.877 119.070 -1.034 0.000 2.430 302 H HA 0.058 4.614 4.556 0.000 0.000 0.297 302 H C 2.074 177.210 175.328 -0.321 0.000 1.016 302 H CA 1.571 57.143 56.048 -0.792 0.000 1.294 302 H CB -0.104 29.052 29.762 -1.010 0.000 1.465 302 H HN 0.406 nan 8.280 nan 0.000 0.547 303 C N -0.350 118.936 119.300 -0.024 0.000 2.634 303 C HA 0.487 4.947 4.460 0.000 0.000 0.268 303 C C 1.835 176.755 174.990 -0.117 0.000 1.322 303 C CA 0.616 59.650 59.018 0.026 0.000 1.737 303 C CB -0.199 27.605 27.740 0.106 0.000 1.976 303 C HN 0.736 nan 8.230 nan 0.000 0.547 304 G N 0.592 109.272 108.800 -0.200 0.000 2.162 304 G HA2 0.012 3.972 3.960 0.000 0.000 0.260 304 G HA3 0.012 3.972 3.960 0.000 0.000 0.260 304 G C 0.467 175.173 174.900 -0.322 0.000 0.976 304 G CA 0.330 45.309 45.100 -0.203 0.000 0.655 304 G HN 1.266 nan 8.290 nan 0.000 0.533 305 G N -0.089 108.367 108.800 -0.575 0.000 2.441 305 G HA2 0.637 4.597 3.960 0.000 0.000 0.243 305 G HA3 0.637 4.597 3.960 0.000 0.000 0.243 305 G C 0.470 175.019 174.900 -0.586 0.000 1.281 305 G CA 0.542 44.997 45.100 -1.076 0.000 0.854 305 G HN 1.283 nan 8.290 nan 0.000 0.560 306 G N 0.365 108.968 108.800 -0.329 0.000 2.452 306 G HA2 0.569 4.529 3.960 0.000 0.000 0.324 306 G HA3 0.569 4.529 3.960 0.000 0.000 0.324 306 G C -1.049 173.822 174.900 -0.049 0.000 1.214 306 G CA -0.542 44.490 45.100 -0.112 0.000 0.947 306 G HN 0.468 nan 8.290 nan 0.000 0.478 307 L N 0.578 121.764 121.223 -0.063 0.000 2.323 307 L HA 0.836 5.176 4.340 0.000 0.000 0.265 307 L C 0.413 177.079 176.870 -0.340 0.000 1.012 307 L CA -0.531 54.116 54.840 -0.322 0.000 0.820 307 L CB 1.875 43.582 42.059 -0.585 0.000 1.334 307 L HN 0.611 nan 8.230 nan 0.000 0.427 308 T N -0.706 113.510 114.554 -0.562 0.000 2.762 308 T HA 0.375 4.725 4.350 0.000 0.000 0.301 308 T C -1.269 173.155 174.700 -0.459 0.000 1.299 308 T CA -0.539 61.330 62.100 -0.385 0.000 1.005 308 T CB 1.803 70.557 68.868 -0.190 0.000 1.377 308 T HN 0.552 nan 8.240 nan 0.000 0.504 309 D N -0.176 120.101 120.400 -0.205 0.000 2.800 309 D HA -0.119 4.521 4.640 0.000 0.000 0.232 309 D C -0.800 175.455 176.300 -0.075 0.000 1.137 309 D CA 0.660 54.595 54.000 -0.108 0.000 0.718 309 D CB -1.225 39.500 40.800 -0.125 0.000 1.084 309 D HN 0.457 nan 8.370 nan 0.000 0.432 310 W N 1.289 122.582 121.300 -0.013 0.000 2.231 310 W HA 0.093 4.753 4.660 0.000 0.000 0.341 310 W C 1.542 178.090 176.519 0.049 0.000 1.298 310 W CA 0.072 57.435 57.345 0.029 0.000 1.266 310 W CB 0.454 29.943 29.460 0.048 0.000 1.172 310 W HN -0.216 nan 8.180 nan 0.000 0.568 311 K N 4.172 124.756 120.400 0.307 0.000 2.143 311 K HA 0.153 4.473 4.320 0.000 0.000 0.272 311 K C -1.648 175.077 176.600 0.209 0.000 1.001 311 K CA -1.508 54.900 56.287 0.201 0.000 0.915 311 K CB 1.039 33.627 32.500 0.147 0.000 1.047 311 K HN 0.055 nan 8.250 nan 0.000 0.458 312 P HA -0.332 nan 4.420 nan 0.000 0.217 312 P C 1.276 178.644 177.300 0.114 0.000 1.162 312 P CA 1.858 65.025 63.100 0.112 0.000 0.901 312 P CB 0.113 31.857 31.700 0.073 0.000 0.793 313 S N -0.774 114.991 115.700 0.109 0.000 2.365 313 S HA -0.206 4.264 4.470 0.000 0.000 0.225 313 S C 0.902 175.582 174.600 0.133 0.000 1.039 313 S CA 0.851 59.114 58.200 0.104 0.000 1.033 313 S CB -1.484 61.769 63.200 0.089 0.000 0.887 313 S HN 0.270 nan 8.310 nan 0.000 0.447 314 E N 2.301 122.611 120.200 0.185 0.000 2.565 314 E HA -0.015 4.335 4.350 0.000 0.000 0.268 314 E C -0.577 176.162 176.600 0.232 0.000 1.000 314 E CA 0.435 56.981 56.400 0.244 0.000 0.964 314 E CB 0.121 30.049 29.700 0.381 0.000 0.955 314 E HN 0.364 nan 8.360 nan 0.000 0.459 315 D N 2.676 123.232 120.400 0.261 0.000 2.344 315 D HA 0.179 4.819 4.640 0.000 0.000 0.239 315 D C -2.075 174.431 176.300 0.343 0.000 1.064 315 D CA -2.609 51.545 54.000 0.257 0.000 0.829 315 D CB 1.660 42.620 40.800 0.267 0.000 1.129 315 D HN -0.032 nan 8.370 nan 0.000 0.506 316 P HA -0.121 nan 4.420 nan 0.000 0.213 316 P C 1.188 178.767 177.300 0.464 0.000 1.176 316 P CA 1.475 64.701 63.100 0.209 0.000 0.919 316 P CB 0.001 31.629 31.700 -0.121 0.000 0.791 317 W N 0.313 121.850 121.300 0.395 0.000 2.305 317 W HA -0.189 4.471 4.660 0.000 0.000 0.308 317 W C 2.428 179.233 176.519 0.477 0.000 1.226 317 W CA 0.992 58.563 57.345 0.377 0.000 1.253 317 W CB -0.563 29.004 29.460 0.179 0.000 1.146 317 W HN 0.089 nan 8.180 nan 0.000 0.507 318 E N -0.435 120.175 120.200 0.684 0.000 2.028 318 E HA -0.221 4.129 4.350 0.000 0.000 0.190 318 E C 2.146 179.001 176.600 0.424 0.000 0.984 318 E CA 0.876 57.571 56.400 0.491 0.000 0.800 318 E CB -0.568 29.315 29.700 0.305 0.000 0.758 318 E HN 0.229 nan 8.360 nan 0.000 0.448 319 Q N 0.128 120.196 119.800 0.447 0.000 2.234 319 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 319 Q C 1.905 178.291 176.000 0.643 0.000 0.980 319 Q CA 1.294 57.368 55.803 0.452 0.000 0.869 319 Q CB -0.381 28.616 28.738 0.432 0.000 0.912 319 Q HN 0.552 nan 8.270 nan 0.000 0.436 320 H N -0.196 119.251 119.070 0.627 0.000 2.326 320 H HA -0.030 4.526 4.556 0.000 0.000 0.301 320 H C 1.869 177.550 175.328 0.588 0.000 1.081 320 H CA 1.230 57.721 56.048 0.739 0.000 1.334 320 H CB 0.335 30.532 29.762 0.725 0.000 1.385 320 H HN 0.264 nan 8.280 nan 0.000 0.504 321 A N 0.892 124.101 122.820 0.648 0.000 1.968 321 A HA -0.110 4.210 4.320 0.000 0.000 0.217 321 A C 2.236 180.004 177.584 0.306 0.000 1.169 321 A CA 1.244 53.553 52.037 0.454 0.000 0.638 321 A CB -0.412 18.858 19.000 0.450 0.000 0.812 321 A HN 0.464 nan 8.150 nan 0.000 0.446 322 K N -1.572 118.895 120.400 0.111 0.000 2.147 322 K HA -0.178 4.142 4.320 0.000 0.000 0.205 322 K C 1.450 177.821 176.600 -0.381 0.000 1.049 322 K CA 1.677 57.770 56.287 -0.324 0.000 0.936 322 K CB -0.196 31.992 32.500 -0.520 0.000 0.722 322 K HN 0.706 nan 8.250 nan 0.000 0.446 323 W N -1.231 120.086 121.300 0.028 0.000 2.893 323 W HA 0.166 4.826 4.660 0.000 0.000 0.253 323 W C 0.033 176.253 176.519 -0.500 0.000 1.171 323 W CA -0.527 56.636 57.345 -0.304 0.000 1.480 323 W CB 0.477 29.595 29.460 -0.571 0.000 0.963 323 W HN -0.143 nan 8.180 nan 0.000 0.637 324 Y N 0.412 121.013 120.300 0.502 0.000 2.638 324 Y HA 0.320 4.870 4.550 0.000 0.000 0.367 324 Y C -1.974 174.129 175.900 0.338 0.000 1.001 324 Y CA -2.391 55.941 58.100 0.386 0.000 1.133 324 Y CB 0.132 38.823 38.460 0.385 0.000 1.199 324 Y HN -0.209 nan 8.280 nan 0.000 0.642 325 P HA -0.133 nan 4.420 nan 0.000 0.217 325 P C 1.783 179.171 177.300 0.146 0.000 1.150 325 P CA 1.605 64.818 63.100 0.188 0.000 0.832 325 P CB 0.344 32.035 31.700 -0.014 0.000 0.787 326 G N -0.990 107.899 108.800 0.149 0.000 2.708 326 G HA2 -0.158 3.802 3.960 0.000 0.000 0.210 326 G HA3 -0.158 3.802 3.960 0.000 0.000 0.210 326 G C 0.383 175.377 174.900 0.157 0.000 1.141 326 G CA -0.180 44.997 45.100 0.128 0.000 0.788 326 G HN 0.404 nan 8.290 nan 0.000 0.531 327 C N 0.601 120.018 119.300 0.195 0.000 2.653 327 C HA 0.331 4.791 4.460 0.000 0.000 0.421 327 C C 2.146 177.161 174.990 0.040 0.000 1.334 327 C CA -0.354 58.759 59.018 0.158 0.000 1.885 327 C CB 0.702 28.580 27.740 0.231 0.000 2.645 327 C HN 0.582 nan 8.230 nan 0.000 0.601 328 K N 3.302 123.672 120.400 -0.050 0.000 2.116 328 K HA -0.136 4.184 4.320 0.000 0.000 0.203 328 K C 1.635 178.087 176.600 -0.247 0.000 1.052 328 K CA 1.456 57.678 56.287 -0.109 0.000 0.952 328 K CB -0.385 32.058 32.500 -0.095 0.000 0.729 328 K HN 0.915 nan 8.250 nan 0.000 0.446 329 Y N 1.313 121.270 120.300 -0.571 0.000 2.293 329 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 329 Y C 1.770 177.600 175.900 -0.117 0.000 1.137 329 Y CA 1.094 58.989 58.100 -0.343 0.000 1.202 329 Y CB -0.162 38.060 38.460 -0.397 0.000 0.990 329 Y HN 0.120 nan 8.280 nan 0.000 0.537 330 L N -0.256 120.837 121.223 -0.217 0.000 2.056 330 L HA -0.115 4.225 4.340 0.000 0.000 0.207 330 L C 2.188 178.911 176.870 -0.245 0.000 1.078 330 L CA 1.628 56.323 54.840 -0.242 0.000 0.749 330 L CB -1.099 40.824 42.059 -0.226 0.000 0.901 330 L HN 0.369 nan 8.230 nan 0.000 0.433 331 L N -0.454 120.681 121.223 -0.146 0.000 2.141 331 L HA -0.155 4.185 4.340 0.000 0.000 0.209 331 L C 2.288 179.071 176.870 -0.144 0.000 1.094 331 L CA 1.651 56.434 54.840 -0.096 0.000 0.763 331 L CB -0.601 41.464 42.059 0.010 0.000 0.908 331 L HN 0.430 nan 8.230 nan 0.000 0.437 332 E N -1.291 118.793 120.200 -0.192 0.000 2.028 332 E HA -0.191 4.159 4.350 0.000 0.000 0.190 332 E C 2.092 178.544 176.600 -0.247 0.000 0.984 332 E CA 0.963 57.254 56.400 -0.181 0.000 0.800 332 E CB -0.245 29.362 29.700 -0.154 0.000 0.758 332 E HN 0.474 nan 8.360 nan 0.000 0.448 333 Q N 0.678 120.245 119.800 -0.389 0.000 2.050 333 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 333 Q C 1.792 177.447 176.000 -0.575 0.000 0.980 333 Q CA 1.218 56.742 55.803 -0.466 0.000 0.840 333 Q CB 0.064 28.448 28.738 -0.590 0.000 0.898 333 Q HN 0.131 nan 8.270 nan 0.000 0.424 334 K N -0.598 119.407 120.400 -0.658 0.000 2.358 334 K HA 0.211 4.531 4.320 0.000 0.000 0.200 334 K C 0.436 176.832 176.600 -0.340 0.000 1.030 334 K CA 0.534 56.394 56.287 -0.711 0.000 1.097 334 K CB 1.171 32.940 32.500 -1.218 0.000 0.862 334 K HN 0.272 nan 8.250 nan 0.000 0.534 335 G N 1.964 110.637 108.800 -0.211 0.000 2.819 335 G HA2 -0.302 3.658 3.960 0.000 0.000 0.682 335 G HA3 -0.302 3.658 3.960 0.000 0.000 0.682 335 G C 0.450 175.349 174.900 -0.002 0.000 1.481 335 G CA -0.218 44.832 45.100 -0.084 0.000 0.904 335 G HN 0.238 nan 8.290 nan 0.000 0.563 336 Q N -0.031 119.777 119.800 0.013 0.000 2.030 336 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 336 Q C 2.466 178.496 176.000 0.050 0.000 0.986 336 Q CA 1.825 57.648 55.803 0.033 0.000 0.843 336 Q CB -0.118 28.632 28.738 0.020 0.000 0.904 336 Q HN 0.708 nan 8.270 nan 0.000 0.420 337 E N 0.287 120.513 120.200 0.043 0.000 2.118 337 E HA -0.215 4.135 4.350 0.000 0.000 0.195 337 E C 1.722 178.355 176.600 0.056 0.000 0.992 337 E CA 1.093 57.515 56.400 0.038 0.000 0.804 337 E CB -0.465 29.251 29.700 0.026 0.000 0.741 337 E HN 0.454 nan 8.360 nan 0.000 0.458 338 Y N 1.308 121.585 120.300 -0.038 0.000 2.089 338 Y HA -0.214 4.336 4.550 0.000 0.000 0.282 338 Y C 2.319 178.221 175.900 0.002 0.000 1.139 338 Y CA 1.718 59.796 58.100 -0.037 0.000 1.123 338 Y CB -0.327 38.080 38.460 -0.089 0.000 0.980 338 Y HN -0.089 nan 8.280 nan 0.000 0.493 339 I N 0.457 121.180 120.570 0.255 0.000 2.127 339 I HA -0.408 3.762 4.170 0.000 0.000 0.241 339 I C 2.066 178.255 176.117 0.120 0.000 1.075 339 I CA 1.724 63.149 61.300 0.208 0.000 1.334 339 I CB -0.652 37.452 38.000 0.174 0.000 1.040 339 I HN 0.351 nan 8.210 nan 0.000 0.405 340 N N 0.983 119.726 118.700 0.072 0.000 2.205 340 N HA -0.185 4.555 4.740 0.000 0.000 0.186 340 N C 1.602 177.128 175.510 0.027 0.000 1.015 340 N CA 1.135 54.218 53.050 0.054 0.000 0.862 340 N CB -0.610 37.892 38.487 0.024 0.000 0.986 340 N HN 0.420 nan 8.380 nan 0.000 0.429 341 N N 1.523 120.199 118.700 -0.040 0.000 2.025 341 N HA -0.080 4.660 4.740 0.000 0.000 0.194 341 N C 1.805 177.246 175.510 -0.114 0.000 1.044 341 N CA 0.681 53.674 53.050 -0.095 0.000 0.851 341 N CB -0.249 38.133 38.487 -0.175 0.000 1.036 341 N HN 0.150 nan 8.380 nan 0.000 0.422 342 I N 1.226 121.690 120.570 -0.176 0.000 2.185 342 I HA -0.288 3.882 4.170 0.000 0.000 0.246 342 I C 2.126 178.118 176.117 -0.208 0.000 1.088 342 I CA 1.475 62.655 61.300 -0.201 0.000 1.347 342 I CB -1.308 36.579 38.000 -0.188 0.000 1.041 342 I HN 0.326 nan 8.210 nan 0.000 0.415 343 H N 0.374 119.404 119.070 -0.067 0.000 2.363 343 H HA 0.023 4.579 4.556 0.000 0.000 0.301 343 H C 2.462 177.776 175.328 -0.024 0.000 1.074 343 H CA 1.026 57.041 56.048 -0.055 0.000 1.354 343 H CB 0.137 29.859 29.762 -0.067 0.000 1.397 343 H HN 0.290 nan 8.280 nan 0.000 0.516 344 L N 0.283 121.540 121.223 0.058 0.000 2.046 344 L HA -0.149 4.191 4.340 0.000 0.000 0.208 344 L C 2.528 179.402 176.870 0.006 0.000 1.077 344 L CA 1.468 56.325 54.840 0.029 0.000 0.747 344 L CB -0.885 41.179 42.059 0.009 0.000 0.896 344 L HN 0.229 nan 8.230 nan 0.000 0.432 345 T N -2.023 112.516 114.554 -0.026 0.000 2.737 345 T HA -0.258 4.092 4.350 0.000 0.000 0.269 345 T C 1.858 176.531 174.700 -0.045 0.000 1.040 345 T CA 1.531 63.602 62.100 -0.049 0.000 1.142 345 T CB -0.410 68.408 68.868 -0.083 0.000 0.861 345 T HN 0.373 nan 8.240 nan 0.000 0.456 346 H N 1.284 120.273 119.070 -0.135 0.000 2.317 346 H HA 0.102 4.658 4.556 0.000 0.000 0.304 346 H C 2.362 177.635 175.328 -0.091 0.000 1.067 346 H CA 1.572 57.532 56.048 -0.146 0.000 1.352 346 H CB -0.383 29.235 29.762 -0.240 0.000 1.398 346 H HN 0.254 nan 8.280 nan 0.000 0.510 347 S N 1.009 116.819 115.700 0.183 0.000 2.419 347 S HA -0.108 4.362 4.470 0.000 0.000 0.235 347 S C 2.369 177.004 174.600 0.058 0.000 1.019 347 S CA 0.831 59.103 58.200 0.121 0.000 0.982 347 S CB -0.209 63.030 63.200 0.064 0.000 0.789 347 S HN 0.356 nan 8.310 nan 0.000 0.490 348 L N 1.069 122.305 121.223 0.023 0.000 2.068 348 L HA -0.063 4.277 4.340 0.000 0.000 0.204 348 L C 2.654 179.510 176.870 -0.024 0.000 1.076 348 L CA 1.417 56.254 54.840 -0.005 0.000 0.753 348 L CB -0.384 41.664 42.059 -0.018 0.000 0.910 348 L HN 0.360 nan 8.230 nan 0.000 0.439 349 E N 0.165 120.330 120.200 -0.058 0.000 2.070 349 E HA -0.314 4.036 4.350 0.000 0.000 0.197 349 E C 1.870 178.429 176.600 -0.068 0.000 1.004 349 E CA 1.865 58.205 56.400 -0.099 0.000 0.805 349 E CB -0.031 29.541 29.700 -0.213 0.000 0.744 349 E HN 0.502 nan 8.360 nan 0.000 0.451 350 E N 0.001 120.184 120.200 -0.027 0.000 2.049 350 E HA -0.268 4.082 4.350 0.000 0.000 0.198 350 E C 2.435 179.038 176.600 0.005 0.000 1.007 350 E CA 1.432 57.842 56.400 0.016 0.000 0.809 350 E CB -0.394 29.357 29.700 0.085 0.000 0.749 350 E HN 0.549 nan 8.360 nan 0.000 0.450 351 C N 0.920 120.224 119.300 0.006 0.000 2.413 351 C HA -0.137 4.323 4.460 0.000 0.000 0.276 351 C C 2.519 177.505 174.990 -0.007 0.000 1.236 351 C CA 0.701 59.719 59.018 0.001 0.000 1.735 351 C CB -1.148 26.592 27.740 0.000 0.000 2.031 351 C HN 0.356 nan 8.230 nan 0.000 0.474 352 L N 0.938 122.152 121.223 -0.015 0.000 2.201 352 L HA -0.049 4.291 4.340 0.000 0.000 0.212 352 L C 2.677 179.536 176.870 -0.018 0.000 1.105 352 L CA 1.015 55.844 54.840 -0.018 0.000 0.775 352 L CB -0.476 41.567 42.059 -0.026 0.000 0.913 352 L HN 0.313 nan 8.230 nan 0.000 0.440 353 V N -0.619 119.283 119.914 -0.020 0.000 3.235 353 V HA -0.073 4.047 4.120 0.000 0.000 0.259 353 V C 2.283 178.372 176.094 -0.009 0.000 1.133 353 V CA 0.929 63.219 62.300 -0.018 0.000 1.128 353 V CB -0.399 31.410 31.823 -0.023 0.000 0.757 353 V HN 0.378 nan 8.190 nan 0.000 0.469 354 R N 0.591 121.087 120.500 -0.006 0.000 2.276 354 R HA -0.066 4.274 4.340 0.000 0.000 0.203 354 R C 2.291 178.589 176.300 -0.003 0.000 1.017 354 R CA 1.406 57.505 56.100 -0.002 0.000 1.010 354 R CB -0.391 29.910 30.300 0.001 0.000 0.900 354 R HN 0.709 nan 8.270 nan 0.000 0.469 355 T N -2.719 111.832 114.554 -0.005 0.000 2.995 355 T HA -0.051 4.299 4.350 0.000 0.000 0.269 355 T C 1.639 176.336 174.700 -0.005 0.000 1.091 355 T CA 1.204 63.301 62.100 -0.005 0.000 1.128 355 T CB -0.054 68.810 68.868 -0.007 0.000 0.891 355 T HN -0.008 nan 8.240 nan 0.000 0.492 356 T N 1.296 115.847 114.554 -0.005 0.000 3.129 356 T HA 0.230 4.580 4.350 0.000 0.000 0.251 356 T C 0.102 174.801 174.700 -0.003 0.000 1.117 356 T CA -0.072 62.025 62.100 -0.005 0.000 1.034 356 T CB -0.278 68.586 68.868 -0.006 0.000 0.968 356 T HN 0.656 nan 8.240 nan 0.000 0.526 357 E N 0.000 120.199 120.200 -0.002 0.000 2.725 357 E HA 0.000 4.350 4.350 0.000 0.000 0.291 357 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 357 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 357 E HN 0.000 nan 8.360 nan 0.000 0.440