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 1g73_1_C DATA FIRST_RESID 256 DATA SEQUENCE LPRNPSMADY EARIFTFGTW IYSVNKEQLA RAGFYALGEG DKVKCFHCGG DATA SEQUENCE GLTDWKPSED PWEQHAKWYP GCKYLLEQKG QEYINNIHL 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 256 L HA 0.000 nan 4.340 nan 0.000 0.249 256 L C 0.000 176.660 176.870 -0.349 0.000 1.165 256 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 256 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 257 P HA 0.234 nan 4.420 nan 0.000 0.272 257 P C -0.068 177.064 177.300 -0.279 0.000 1.223 257 P CA -0.337 62.349 63.100 -0.690 0.000 0.784 257 P CB 0.970 32.536 31.700 -0.224 0.000 0.923 258 R N 0.707 121.071 120.500 -0.225 0.000 2.236 258 R HA 0.092 4.411 4.340 -0.036 0.000 0.208 258 R C 0.203 176.490 176.300 -0.023 0.000 1.036 258 R CA 0.681 56.729 56.100 -0.086 0.000 1.001 258 R CB 0.047 30.314 30.300 -0.055 0.000 0.896 258 R HN 0.496 nan 8.270 nan 0.000 0.464 259 N N -0.135 118.575 118.700 0.017 0.000 2.725 259 N HA 0.130 4.848 4.740 -0.036 0.000 0.248 259 N C -2.451 173.108 175.510 0.082 0.000 1.402 259 N CA -1.032 52.041 53.050 0.038 0.000 0.766 259 N CB 1.917 40.430 38.487 0.043 0.000 1.223 259 N HN -0.131 nan 8.380 nan 0.000 0.515 260 P HA -0.144 nan 4.420 nan 0.000 0.219 260 P C 1.546 178.822 177.300 -0.041 0.000 1.146 260 P CA 1.210 64.334 63.100 0.039 0.000 0.808 260 P CB 0.293 32.001 31.700 0.013 0.000 0.779 261 S N -1.980 113.676 115.700 -0.074 0.000 2.442 261 S HA -0.064 4.385 4.470 -0.036 0.000 0.236 261 S C 1.536 176.021 174.600 -0.191 0.000 1.007 261 S CA 0.985 59.110 58.200 -0.126 0.000 0.965 261 S CB -0.857 62.265 63.200 -0.130 0.000 0.773 261 S HN -0.020 nan 8.310 nan 0.000 0.504 262 M N 0.914 120.388 119.600 -0.211 0.000 2.475 262 M HA 0.460 4.918 4.480 -0.036 0.000 0.283 262 M C 1.725 177.667 176.300 -0.596 0.000 1.165 262 M CA -0.077 55.041 55.300 -0.303 0.000 0.976 262 M CB -0.567 31.856 32.600 -0.295 0.000 1.428 262 M HN 0.499 nan 8.290 nan 0.000 0.495 263 A N -0.168 122.274 122.820 -0.629 0.000 2.067 263 A HA -0.057 4.242 4.320 -0.036 0.000 0.219 263 A C 0.819 177.937 177.584 -0.777 0.000 1.158 263 A CA 0.948 52.312 52.037 -1.121 0.000 0.661 263 A CB -0.223 18.559 19.000 -0.364 0.000 0.801 263 A HN 0.301 nan 8.150 nan 0.000 0.452 264 D N -2.278 117.864 120.400 -0.429 0.000 2.264 264 D HA 0.271 4.890 4.640 -0.036 0.000 0.249 264 D C 0.584 176.787 176.300 -0.162 0.000 1.070 264 D CA -0.345 53.525 54.000 -0.217 0.000 0.912 264 D CB 0.866 41.586 40.800 -0.133 0.000 1.193 264 D HN 0.289 nan 8.370 nan 0.000 0.427 265 Y N 2.465 122.682 120.300 -0.137 0.000 2.200 265 Y HA -0.190 4.340 4.550 -0.034 0.000 0.290 265 Y C 1.826 177.710 175.900 -0.027 0.000 1.137 265 Y CA 1.579 59.639 58.100 -0.068 0.000 1.163 265 Y CB 0.365 38.816 38.460 -0.016 0.000 0.988 265 Y HN 0.334 nan 8.280 nan 0.000 0.518 266 E N 0.486 120.690 120.200 0.006 0.000 2.153 266 E HA -0.179 4.149 4.350 -0.036 0.000 0.194 266 E C 2.376 178.922 176.600 -0.090 0.000 0.988 266 E CA 1.044 57.416 56.400 -0.046 0.000 0.811 266 E CB -0.613 29.115 29.700 0.047 0.000 0.746 266 E HN 0.609 nan 8.360 nan 0.000 0.466 267 A N 1.595 124.342 122.820 -0.121 0.000 1.877 267 A HA -0.179 4.120 4.320 -0.036 0.000 0.216 267 A C 2.187 179.714 177.584 -0.096 0.000 1.186 267 A CA 1.347 53.304 52.037 -0.133 0.000 0.620 267 A CB -0.371 18.519 19.000 -0.182 0.000 0.822 267 A HN 0.120 nan 8.150 nan 0.000 0.443 268 R N -0.852 119.563 120.500 -0.141 0.000 2.075 268 R HA 0.064 4.382 4.340 -0.036 0.000 0.232 268 R C 2.088 178.379 176.300 -0.015 0.000 1.126 268 R CA 1.355 57.419 56.100 -0.059 0.000 0.963 268 R CB -0.473 29.812 30.300 -0.025 0.000 0.858 268 R HN 0.589 nan 8.270 nan 0.000 0.435 269 I N 0.550 121.006 120.570 -0.190 0.000 2.493 269 I HA -0.222 3.927 4.170 -0.036 0.000 0.254 269 I C 1.790 177.938 176.117 0.052 0.000 1.160 269 I CA 0.862 62.100 61.300 -0.104 0.000 1.445 269 I CB 0.001 37.718 38.000 -0.473 0.000 1.086 269 I HN 0.060 nan 8.210 nan 0.000 0.433 270 F N 1.658 121.543 119.950 -0.110 0.000 2.307 270 F HA -0.251 4.256 4.527 -0.034 0.000 0.301 270 F C 2.566 178.319 175.800 -0.078 0.000 1.076 270 F CA 1.913 59.868 58.000 -0.075 0.000 1.383 270 F CB -0.324 38.623 39.000 -0.088 0.000 1.055 270 F HN 0.178 nan 8.300 nan 0.000 0.526 271 T N -3.221 111.302 114.554 -0.053 0.000 3.085 271 T HA -0.102 4.226 4.350 -0.036 0.000 0.263 271 T C 1.151 175.621 174.700 -0.384 0.000 1.127 271 T CA 0.639 62.600 62.100 -0.232 0.000 1.103 271 T CB -0.944 67.752 68.868 -0.288 0.000 0.921 271 T HN 0.224 nan 8.240 nan 0.000 0.510 272 F N 1.272 121.109 119.950 -0.188 0.000 2.668 272 F HA 0.507 5.016 4.527 -0.030 0.000 0.297 272 F C 2.161 177.900 175.800 -0.101 0.000 1.124 272 F CA -0.917 56.966 58.000 -0.196 0.000 1.353 272 F CB -0.127 38.605 39.000 -0.448 0.000 0.992 272 F HN 0.217 nan 8.300 nan 0.000 0.524 273 G N 0.067 108.834 108.800 -0.054 0.000 2.505 273 G HA2 -0.208 3.730 3.960 -0.036 0.000 0.220 273 G HA3 -0.208 3.730 3.960 -0.036 0.000 0.220 273 G C 0.750 175.654 174.900 0.006 0.000 1.145 273 G CA 1.081 46.113 45.100 -0.115 0.000 0.761 273 G HN 0.272 nan 8.290 nan 0.000 0.571 274 T N 0.262 114.857 114.554 0.067 0.000 3.155 274 T HA 0.311 4.639 4.350 -0.036 0.000 0.384 274 T C -1.321 173.523 174.700 0.241 0.000 1.351 274 T CA -0.515 61.644 62.100 0.098 0.000 1.198 274 T CB 0.581 69.468 68.868 0.032 0.000 1.106 274 T HN 0.316 nan 8.240 nan 0.000 0.564 275 W N 5.836 127.145 121.300 0.014 0.000 2.361 275 W HA 0.406 5.045 4.660 -0.035 0.000 0.314 275 W C 0.141 176.608 176.519 -0.086 0.000 1.041 275 W CA -1.172 56.206 57.345 0.056 0.000 1.241 275 W CB 0.825 30.374 29.460 0.150 0.000 1.279 275 W HN 0.662 nan 8.180 nan 0.000 0.436 276 I N 2.863 123.036 120.570 -0.663 0.000 3.904 276 I HA 0.240 4.388 4.170 -0.036 0.000 0.333 276 I C -0.901 174.596 176.117 -1.034 0.000 1.361 276 I CA -0.165 60.683 61.300 -0.754 0.000 1.116 276 I CB -0.296 37.289 38.000 -0.693 0.000 1.028 276 I HN 0.149 nan 8.210 nan 0.000 0.398 277 Y N 1.022 120.835 120.300 -0.812 0.000 2.453 277 Y HA 0.370 4.897 4.550 -0.037 0.000 0.326 277 Y C 1.927 177.708 175.900 -0.198 0.000 1.186 277 Y CA -0.287 57.483 58.100 -0.549 0.000 1.200 277 Y CB 1.509 39.515 38.460 -0.757 0.000 1.247 277 Y HN 0.054 nan 8.280 nan 0.000 0.482 278 S N -0.845 114.906 115.700 0.085 0.000 2.406 278 S HA -0.038 4.410 4.470 -0.036 0.000 0.228 278 S C 0.441 175.133 174.600 0.153 0.000 1.020 278 S CA 0.123 58.383 58.200 0.100 0.000 0.965 278 S CB -0.786 62.462 63.200 0.080 0.000 0.798 278 S HN 0.361 nan 8.310 nan 0.000 0.488 279 V N 4.070 124.100 119.914 0.194 0.000 2.625 279 V HA -0.013 4.085 4.120 -0.036 0.000 0.305 279 V C 0.836 176.992 176.094 0.103 0.000 1.055 279 V CA -0.279 62.085 62.300 0.106 0.000 1.209 279 V CB -0.661 31.134 31.823 -0.047 0.000 0.877 279 V HN 0.536 nan 8.190 nan 0.000 0.489 280 N N 4.914 123.591 118.700 -0.038 0.000 2.468 280 N HA 0.034 4.752 4.740 -0.036 0.000 0.265 280 N C 1.262 176.550 175.510 -0.369 0.000 1.199 280 N CA -0.246 52.739 53.050 -0.108 0.000 0.928 280 N CB 0.867 39.309 38.487 -0.074 0.000 1.059 280 N HN 0.861 nan 8.380 nan 0.000 0.467 281 K N 2.791 122.871 120.400 -0.534 0.000 2.217 281 K HA -0.088 4.211 4.320 -0.036 0.000 0.202 281 K C 0.784 176.916 176.600 -0.780 0.000 1.051 281 K CA 1.036 56.632 56.287 -1.152 0.000 0.952 281 K CB 0.131 31.860 32.500 -1.285 0.000 0.736 281 K HN 0.413 nan 8.250 nan 0.000 0.453 282 E N 1.610 121.604 120.200 -0.343 0.000 2.072 282 E HA -0.104 4.225 4.350 -0.036 0.000 0.191 282 E C 2.146 178.721 176.600 -0.042 0.000 0.985 282 E CA 1.225 57.577 56.400 -0.079 0.000 0.801 282 E CB -0.004 29.719 29.700 0.038 0.000 0.750 282 E HN 0.366 nan 8.360 nan 0.000 0.452 283 Q N -0.097 119.625 119.800 -0.130 0.000 2.079 283 Q HA -0.097 4.222 4.340 -0.036 0.000 0.200 283 Q C 2.231 178.122 176.000 -0.182 0.000 0.974 283 Q CA 0.903 56.646 55.803 -0.100 0.000 0.840 283 Q CB -0.079 28.613 28.738 -0.076 0.000 0.898 283 Q HN 0.289 nan 8.270 nan 0.000 0.430 284 L N -0.036 120.989 121.223 -0.330 0.000 2.017 284 L HA -0.206 4.113 4.340 -0.036 0.000 0.208 284 L C 2.445 179.258 176.870 -0.095 0.000 1.073 284 L CA 1.148 55.818 54.840 -0.283 0.000 0.745 284 L CB -0.478 41.180 42.059 -0.670 0.000 0.894 284 L HN 0.212 nan 8.230 nan 0.000 0.432 285 A N -0.453 122.255 122.820 -0.185 0.000 1.969 285 A HA -0.186 4.113 4.320 -0.036 0.000 0.218 285 A C 2.367 180.036 177.584 0.142 0.000 1.169 285 A CA 1.295 53.319 52.037 -0.022 0.000 0.635 285 A CB -0.430 18.404 19.000 -0.277 0.000 0.810 285 A HN 0.301 nan 8.150 nan 0.000 0.445 286 R N -0.723 119.879 120.500 0.171 0.000 2.115 286 R HA 0.002 4.320 4.340 -0.036 0.000 0.230 286 R C 1.909 178.117 176.300 -0.154 0.000 1.111 286 R CA 0.970 57.166 56.100 0.160 0.000 0.976 286 R CB -0.258 30.107 30.300 0.107 0.000 0.870 286 R HN 0.459 nan 8.270 nan 0.000 0.445 287 A N -0.180 122.264 122.820 -0.626 0.000 2.276 287 A HA 0.224 4.522 4.320 -0.036 0.000 0.212 287 A C 1.159 178.218 177.584 -0.875 0.000 1.230 287 A CA 0.717 51.827 52.037 -1.545 0.000 0.844 287 A CB -0.174 18.148 19.000 -1.130 0.000 0.860 287 A HN 0.462 nan 8.150 nan 0.000 0.486 288 G N -1.954 106.679 108.800 -0.279 0.000 2.157 288 G HA2 -0.250 3.688 3.960 -0.036 0.000 0.248 288 G HA3 -0.250 3.688 3.960 -0.036 0.000 0.248 288 G C -0.090 174.665 174.900 -0.242 0.000 0.979 288 G CA 0.233 45.224 45.100 -0.181 0.000 0.650 288 G HN 0.356 nan 8.290 nan 0.000 0.529 289 F N 0.331 120.262 119.950 -0.032 0.000 2.399 289 F HA 0.744 5.248 4.527 -0.038 0.000 0.328 289 F C 0.533 176.378 175.800 0.074 0.000 1.084 289 F CA -1.159 56.804 58.000 -0.062 0.000 1.053 289 F CB 0.993 39.939 39.000 -0.091 0.000 1.209 289 F HN 0.270 nan 8.300 nan 0.000 0.502 290 Y N -0.143 120.263 120.300 0.176 0.000 2.512 290 Y HA 0.848 5.388 4.550 -0.017 0.000 0.348 290 Y C -0.598 175.075 175.900 -0.379 0.000 0.990 290 Y CA -2.424 55.585 58.100 -0.151 0.000 1.033 290 Y CB 0.445 38.826 38.460 -0.132 0.000 1.259 290 Y HN 0.789 nan 8.280 nan 0.000 0.461 291 A N 3.166 125.462 122.820 -0.874 0.000 2.445 291 A HA 0.353 4.651 4.320 -0.036 0.000 0.242 291 A C 0.405 177.914 177.584 -0.124 0.000 1.075 291 A CA -0.473 51.207 52.037 -0.594 0.000 0.777 291 A CB 0.092 18.621 19.000 -0.785 0.000 1.013 291 A HN 1.049 nan 8.150 nan 0.000 0.493 292 L N 1.681 122.883 121.223 -0.036 0.000 2.529 292 L HA 0.222 4.541 4.340 -0.036 0.000 0.223 292 L C 1.689 178.594 176.870 0.058 0.000 1.113 292 L CA 0.852 55.721 54.840 0.048 0.000 0.861 292 L CB -0.088 41.986 42.059 0.025 0.000 1.012 292 L HN 1.174 nan 8.230 nan 0.000 0.461 293 G N 1.390 110.226 108.800 0.060 0.000 2.132 293 G HA2 -0.252 3.686 3.960 -0.036 0.000 0.234 293 G HA3 -0.252 3.686 3.960 -0.036 0.000 0.234 293 G C 0.047 174.994 174.900 0.079 0.000 0.989 293 G CA 0.285 45.426 45.100 0.068 0.000 0.676 293 G HN 0.575 nan 8.290 nan 0.000 0.522 294 E N -1.150 119.106 120.200 0.093 0.000 2.313 294 E HA 0.569 4.897 4.350 -0.036 0.000 0.280 294 E C 0.775 177.425 176.600 0.083 0.000 0.898 294 E CA -0.160 56.286 56.400 0.077 0.000 0.803 294 E CB 1.409 31.137 29.700 0.047 0.000 1.286 294 E HN 1.781 nan 8.360 nan 0.000 0.401 295 G N 4.068 112.927 108.800 0.098 0.000 2.564 295 G HA2 -0.342 3.596 3.960 -0.036 0.000 0.273 295 G HA3 -0.342 3.596 3.960 -0.036 0.000 0.273 295 G C 0.146 175.023 174.900 -0.038 0.000 1.242 295 G CA 0.429 45.567 45.100 0.062 0.000 0.951 295 G HN 0.919 nan 8.290 nan 0.000 0.564 296 D N 0.591 120.781 120.400 -0.350 0.000 2.427 296 D HA 0.202 4.820 4.640 -0.036 0.000 0.224 296 D C 0.568 176.989 176.300 0.202 0.000 1.157 296 D CA -0.035 53.728 54.000 -0.396 0.000 0.828 296 D CB -0.095 40.096 40.800 -1.015 0.000 0.974 296 D HN 0.656 nan 8.370 nan 0.000 0.498 297 K N 0.608 121.090 120.400 0.136 0.000 2.416 297 K HA 0.323 4.622 4.320 -0.036 0.000 0.283 297 K C 0.220 176.887 176.600 0.111 0.000 1.037 297 K CA -0.295 56.062 56.287 0.117 0.000 0.995 297 K CB 1.563 34.088 32.500 0.041 0.000 0.938 297 K HN 0.135 nan 8.250 nan 0.000 0.475 298 V N -0.431 119.526 119.914 0.073 0.000 3.102 298 V HA 0.678 4.777 4.120 -0.036 0.000 0.312 298 V C -0.948 175.066 176.094 -0.132 0.000 1.135 298 V CA -1.051 61.206 62.300 -0.072 0.000 1.022 298 V CB 2.032 33.823 31.823 -0.054 0.000 1.056 298 V HN 0.803 nan 8.190 nan 0.000 0.436 299 K N 1.093 121.315 120.400 -0.296 0.000 2.527 299 K HA 0.634 4.932 4.320 -0.036 0.000 0.260 299 K C -1.263 175.214 176.600 -0.205 0.000 0.937 299 K CA -0.441 55.697 56.287 -0.249 0.000 0.826 299 K CB 2.137 34.397 32.500 -0.399 0.000 1.359 299 K HN 1.167 nan 8.250 nan 0.000 0.434 300 C N 5.633 124.894 119.300 -0.066 0.000 2.585 300 C HA 0.290 4.729 4.460 -0.036 0.000 0.406 300 C C 1.809 176.778 174.990 -0.035 0.000 1.312 300 C CA -0.588 58.291 59.018 -0.231 0.000 1.924 300 C CB -1.216 26.270 27.740 -0.423 0.000 2.578 300 C HN 0.911 nan 8.230 nan 0.000 0.580 301 F N 3.645 123.624 119.950 0.048 0.000 2.333 301 F HA -0.045 4.456 4.527 -0.042 0.000 0.300 301 F C 2.028 177.846 175.800 0.029 0.000 1.083 301 F CA 1.930 60.012 58.000 0.137 0.000 1.395 301 F CB -0.806 38.209 39.000 0.024 0.000 1.056 301 F HN 0.821 nan 8.300 nan 0.000 0.529 302 H N 0.817 119.269 119.070 -1.030 0.000 2.316 302 H HA -0.021 4.517 4.556 -0.031 0.000 0.314 302 H C 2.313 177.491 175.328 -0.251 0.000 1.057 302 H CA 1.961 57.575 56.048 -0.723 0.000 1.402 302 H CB -0.410 28.818 29.762 -0.890 0.000 1.443 302 H HN 0.431 nan 8.280 nan 0.000 0.559 303 C N 0.215 119.545 119.300 0.049 0.000 2.539 303 C HA 0.393 4.832 4.460 -0.036 0.000 0.268 303 C C 1.846 176.821 174.990 -0.025 0.000 1.395 303 C CA 0.601 59.668 59.018 0.081 0.000 1.757 303 C CB -0.630 27.198 27.740 0.147 0.000 1.851 303 C HN 0.808 nan 8.230 nan 0.000 0.545 304 G N 0.369 109.130 108.800 -0.065 0.000 2.168 304 G HA2 -0.012 3.927 3.960 -0.036 0.000 0.263 304 G HA3 -0.012 3.927 3.960 -0.036 0.000 0.263 304 G C 0.443 175.245 174.900 -0.165 0.000 0.977 304 G CA 0.304 45.365 45.100 -0.065 0.000 0.659 304 G HN 1.316 nan 8.290 nan 0.000 0.533 305 G N 0.127 108.716 108.800 -0.351 0.000 2.361 305 G HA2 0.646 4.585 3.960 -0.036 0.000 0.260 305 G HA3 0.646 4.585 3.960 -0.036 0.000 0.260 305 G C 0.493 175.143 174.900 -0.417 0.000 1.261 305 G CA 0.565 45.139 45.100 -0.878 0.000 0.897 305 G HN 1.182 nan 8.290 nan 0.000 0.499 306 G N 0.575 109.257 108.800 -0.197 0.000 2.388 306 G HA2 0.561 4.500 3.960 -0.036 0.000 0.330 306 G HA3 0.561 4.500 3.960 -0.036 0.000 0.330 306 G C -1.131 173.781 174.900 0.020 0.000 1.142 306 G CA -0.481 44.594 45.100 -0.041 0.000 0.908 306 G HN 0.485 nan 8.290 nan 0.000 0.473 307 L N 0.939 122.132 121.223 -0.050 0.000 2.381 307 L HA 0.761 5.080 4.340 -0.036 0.000 0.268 307 L C 0.440 177.199 176.870 -0.186 0.000 0.997 307 L CA -0.518 54.188 54.840 -0.222 0.000 0.818 307 L CB 1.976 43.830 42.059 -0.341 0.000 1.310 307 L HN 0.689 nan 8.230 nan 0.000 0.416 308 T N -0.757 113.581 114.554 -0.361 0.000 2.716 308 T HA 0.448 4.776 4.350 -0.036 0.000 0.286 308 T C -1.227 173.252 174.700 -0.370 0.000 1.052 308 T CA -0.725 61.237 62.100 -0.230 0.000 1.024 308 T CB 1.368 70.146 68.868 -0.149 0.000 1.349 308 T HN 0.493 nan 8.240 nan 0.000 0.525 309 D N -0.022 120.267 120.400 -0.185 0.000 2.697 309 D HA -0.125 4.494 4.640 -0.036 0.000 0.235 309 D C -0.817 175.387 176.300 -0.160 0.000 1.167 309 D CA 0.593 54.503 54.000 -0.150 0.000 0.656 309 D CB -1.165 39.540 40.800 -0.159 0.000 1.025 309 D HN 0.446 nan 8.370 nan 0.000 0.419 310 W N 0.431 121.672 121.300 -0.099 0.000 2.034 310 W HA 0.260 4.897 4.660 -0.038 0.000 0.357 310 W C 1.452 177.969 176.519 -0.003 0.000 1.326 310 W CA 0.106 57.430 57.345 -0.035 0.000 1.318 310 W CB 0.489 29.933 29.460 -0.026 0.000 1.193 310 W HN -0.275 nan 8.180 nan 0.000 0.620 311 K N 0.751 121.333 120.400 0.303 0.000 2.295 311 K HA 0.339 4.638 4.320 -0.036 0.000 0.239 311 K C -1.596 175.126 176.600 0.203 0.000 0.991 311 K CA -2.196 54.205 56.287 0.191 0.000 0.845 311 K CB 0.213 32.798 32.500 0.142 0.000 1.197 311 K HN -0.032 nan 8.250 nan 0.000 0.441 312 P HA -0.128 nan 4.420 nan 0.000 0.209 312 P C -0.182 177.196 177.300 0.130 0.000 1.167 312 P CA 1.368 64.542 63.100 0.122 0.000 0.941 312 P CB 0.170 31.922 31.700 0.087 0.000 0.787 313 S N 0.236 116.008 115.700 0.120 0.000 2.695 313 S HA 0.280 4.728 4.470 -0.036 0.000 0.275 313 S C -0.153 174.538 174.600 0.152 0.000 1.203 313 S CA -0.317 57.954 58.200 0.119 0.000 1.061 313 S CB -0.244 63.011 63.200 0.091 0.000 1.152 313 S HN 0.080 nan 8.310 nan 0.000 0.495 314 E N 1.519 121.841 120.200 0.204 0.000 2.238 314 E HA 0.268 4.597 4.350 -0.036 0.000 0.267 314 E C -1.501 175.271 176.600 0.287 0.000 0.887 314 E CA -0.700 55.866 56.400 0.276 0.000 0.769 314 E CB 1.178 31.135 29.700 0.428 0.000 1.187 314 E HN 0.253 nan 8.360 nan 0.000 0.416 315 D N 4.357 124.939 120.400 0.304 0.000 2.380 315 D HA 0.193 4.812 4.640 -0.036 0.000 0.230 315 D C -1.926 174.644 176.300 0.450 0.000 1.154 315 D CA -2.404 51.787 54.000 0.319 0.000 0.859 315 D CB 1.501 42.481 40.800 0.301 0.000 1.045 315 D HN 0.154 nan 8.370 nan 0.000 0.495 316 P HA -0.113 nan 4.420 nan 0.000 0.216 316 P C 1.188 178.890 177.300 0.669 0.000 1.153 316 P CA 1.208 64.614 63.100 0.510 0.000 0.858 316 P CB 0.071 31.854 31.700 0.138 0.000 0.789 317 W N 0.092 121.661 121.300 0.449 0.000 2.388 317 W HA -0.108 4.531 4.660 -0.034 0.000 0.294 317 W C 2.580 179.401 176.519 0.503 0.000 1.212 317 W CA 0.371 57.961 57.345 0.410 0.000 1.271 317 W CB -0.322 29.240 29.460 0.170 0.000 1.126 317 W HN -0.017 nan 8.180 nan 0.000 0.535 318 E N 0.262 120.883 120.200 0.702 0.000 2.118 318 E HA -0.239 4.090 4.350 -0.036 0.000 0.195 318 E C 1.901 178.732 176.600 0.386 0.000 0.992 318 E CA 1.258 57.949 56.400 0.485 0.000 0.804 318 E CB -0.049 29.843 29.700 0.320 0.000 0.741 318 E HN 0.338 nan 8.360 nan 0.000 0.458 319 Q N -0.875 119.221 119.800 0.494 0.000 2.245 319 Q HA -0.087 4.232 4.340 -0.036 0.000 0.201 319 Q C 2.034 178.454 176.000 0.700 0.000 0.955 319 Q CA 0.724 56.808 55.803 0.467 0.000 0.870 319 Q CB -0.302 28.691 28.738 0.426 0.000 0.945 319 Q HN 0.600 nan 8.270 nan 0.000 0.461 320 H N 0.045 119.560 119.070 0.741 0.000 2.363 320 H HA -0.003 4.532 4.556 -0.036 0.000 0.301 320 H C 1.831 177.511 175.328 0.586 0.000 1.074 320 H CA 0.890 57.418 56.048 0.799 0.000 1.354 320 H CB 0.498 30.694 29.762 0.723 0.000 1.397 320 H HN 0.250 nan 8.280 nan 0.000 0.516 321 A N 1.150 124.303 122.820 0.554 0.000 1.933 321 A HA -0.177 4.121 4.320 -0.036 0.000 0.218 321 A C 2.267 179.980 177.584 0.216 0.000 1.175 321 A CA 1.636 53.882 52.037 0.348 0.000 0.628 321 A CB -0.428 18.802 19.000 0.383 0.000 0.814 321 A HN 0.451 nan 8.150 nan 0.000 0.444 322 K N -1.245 119.176 120.400 0.036 0.000 1.985 322 K HA -0.189 4.109 4.320 -0.036 0.000 0.210 322 K C 1.789 178.201 176.600 -0.313 0.000 1.047 322 K CA 1.882 57.953 56.287 -0.359 0.000 0.932 322 K CB -0.364 31.758 32.500 -0.630 0.000 0.716 322 K HN 0.628 nan 8.250 nan 0.000 0.439 323 W N -0.863 120.408 121.300 -0.049 0.000 2.523 323 W HA 0.052 4.691 4.660 -0.035 0.000 0.278 323 W C 0.213 176.360 176.519 -0.620 0.000 1.236 323 W CA -0.181 56.936 57.345 -0.381 0.000 1.306 323 W CB 0.297 29.401 29.460 -0.592 0.000 1.101 323 W HN 0.029 nan 8.180 nan 0.000 0.577 324 Y N 0.134 120.680 120.300 0.411 0.000 2.470 324 Y HA 0.254 4.785 4.550 -0.031 0.000 0.352 324 Y C -1.708 174.241 175.900 0.083 0.000 0.967 324 Y CA -2.177 56.071 58.100 0.247 0.000 1.121 324 Y CB 0.089 38.741 38.460 0.321 0.000 1.149 324 Y HN -0.206 nan 8.280 nan 0.000 0.641 325 P HA -0.140 nan 4.420 nan 0.000 0.221 325 P C 1.527 178.845 177.300 0.030 0.000 1.145 325 P CA 1.498 64.646 63.100 0.081 0.000 0.795 325 P CB 0.299 31.971 31.700 -0.047 0.000 0.775 326 G N -0.686 108.151 108.800 0.062 0.000 2.813 326 G HA2 -0.109 3.830 3.960 -0.036 0.000 0.209 326 G HA3 -0.109 3.830 3.960 -0.036 0.000 0.209 326 G C 0.398 175.323 174.900 0.041 0.000 1.150 326 G CA -0.163 44.965 45.100 0.046 0.000 0.785 326 G HN 0.404 nan 8.290 nan 0.000 0.535 327 C N 2.085 121.400 119.300 0.026 0.000 2.638 327 C HA 0.313 4.752 4.460 -0.036 0.000 0.410 327 C C 1.714 176.660 174.990 -0.074 0.000 1.404 327 C CA -0.664 58.348 59.018 -0.009 0.000 1.651 327 C CB 0.146 27.818 27.740 -0.114 0.000 2.495 327 C HN 0.319 nan 8.230 nan 0.000 0.606 328 K N 4.309 124.628 120.400 -0.135 0.000 2.432 328 K HA -0.076 4.223 4.320 -0.036 0.000 0.196 328 K C 1.207 177.641 176.600 -0.277 0.000 1.038 328 K CA 1.125 57.296 56.287 -0.192 0.000 0.986 328 K CB -0.468 31.946 32.500 -0.143 0.000 0.782 328 K HN 0.970 nan 8.250 nan 0.000 0.485 329 Y N 1.264 121.268 120.300 -0.493 0.000 2.286 329 Y HA -0.092 4.440 4.550 -0.029 0.000 0.293 329 Y C 1.946 177.861 175.900 0.025 0.000 1.124 329 Y CA 0.619 58.566 58.100 -0.254 0.000 1.178 329 Y CB -0.221 38.084 38.460 -0.258 0.000 1.010 329 Y HN -0.041 nan 8.280 nan 0.000 0.536 330 L N 0.731 121.920 121.223 -0.057 0.000 2.012 330 L HA -0.166 4.153 4.340 -0.036 0.000 0.210 330 L C 2.103 178.838 176.870 -0.226 0.000 1.073 330 L CA 2.331 57.153 54.840 -0.030 0.000 0.748 330 L CB -1.154 40.908 42.059 0.005 0.000 0.891 330 L HN 0.422 nan 8.230 nan 0.000 0.431 331 L N -1.669 119.457 121.223 -0.162 0.000 2.179 331 L HA 0.008 4.327 4.340 -0.036 0.000 0.208 331 L C 2.280 179.039 176.870 -0.185 0.000 1.096 331 L CA 1.865 56.616 54.840 -0.148 0.000 0.779 331 L CB -1.645 40.363 42.059 -0.084 0.000 0.922 331 L HN 0.468 nan 8.230 nan 0.000 0.443 332 E N -0.602 119.481 120.200 -0.196 0.000 2.153 332 E HA -0.218 4.110 4.350 -0.036 0.000 0.194 332 E C 1.835 178.294 176.600 -0.235 0.000 0.988 332 E CA 1.160 57.459 56.400 -0.169 0.000 0.811 332 E CB 0.067 29.697 29.700 -0.117 0.000 0.746 332 E HN 0.673 nan 8.360 nan 0.000 0.466 333 Q N -0.478 119.089 119.800 -0.387 0.000 2.259 333 Q HA 0.034 4.352 4.340 -0.036 0.000 0.201 333 Q C 1.589 177.239 176.000 -0.584 0.000 0.938 333 Q CA 0.640 56.165 55.803 -0.463 0.000 0.872 333 Q CB 0.421 28.814 28.738 -0.575 0.000 0.971 333 Q HN 0.106 nan 8.270 nan 0.000 0.494 334 K N -0.252 119.749 120.400 -0.665 0.000 2.367 334 K HA 0.263 4.562 4.320 -0.036 0.000 0.195 334 K C 0.686 177.115 176.600 -0.285 0.000 1.060 334 K CA 0.690 56.576 56.287 -0.668 0.000 1.022 334 K CB 1.011 32.879 32.500 -1.054 0.000 0.894 334 K HN 0.233 nan 8.250 nan 0.000 0.540 335 G N 1.901 110.584 108.800 -0.195 0.000 2.758 335 G HA2 -0.279 3.659 3.960 -0.036 0.000 0.686 335 G HA3 -0.279 3.659 3.960 -0.036 0.000 0.686 335 G C 0.333 175.220 174.900 -0.021 0.000 1.389 335 G CA 0.121 45.167 45.100 -0.090 0.000 0.845 335 G HN 0.136 nan 8.290 nan 0.000 0.572 336 Q N -0.061 119.728 119.800 -0.018 0.000 2.123 336 Q HA 0.047 4.365 4.340 -0.036 0.000 0.199 336 Q C 2.403 178.407 176.000 0.007 0.000 0.966 336 Q CA 2.715 58.515 55.803 -0.005 0.000 0.845 336 Q CB -0.170 28.556 28.738 -0.020 0.000 0.907 336 Q HN 0.749 nan 8.270 nan 0.000 0.439 337 E N -1.031 119.174 120.200 0.008 0.000 2.110 337 E HA -0.187 4.141 4.350 -0.036 0.000 0.193 337 E C 1.540 178.142 176.600 0.003 0.000 0.988 337 E CA 1.299 57.700 56.400 0.001 0.000 0.804 337 E CB -0.480 29.220 29.700 0.000 0.000 0.745 337 E HN 0.492 nan 8.360 nan 0.000 0.458 338 Y N 1.150 121.411 120.300 -0.064 0.000 2.097 338 Y HA -0.244 4.284 4.550 -0.036 0.000 0.282 338 Y C 1.851 177.734 175.900 -0.028 0.000 1.152 338 Y CA 1.773 59.833 58.100 -0.067 0.000 1.136 338 Y CB -0.199 38.185 38.460 -0.127 0.000 0.975 338 Y HN -0.027 nan 8.280 nan 0.000 0.498 339 I N 0.333 120.919 120.570 0.026 0.000 2.226 339 I HA -0.346 3.803 4.170 -0.036 0.000 0.245 339 I C 1.945 178.074 176.117 0.021 0.000 1.100 339 I CA 1.462 62.778 61.300 0.026 0.000 1.374 339 I CB -0.625 37.433 38.000 0.097 0.000 1.057 339 I HN 0.295 nan 8.210 nan 0.000 0.413 340 N N 0.964 119.656 118.700 -0.014 0.000 2.120 340 N HA -0.186 4.532 4.740 -0.036 0.000 0.188 340 N C 1.634 177.123 175.510 -0.035 0.000 1.024 340 N CA 1.157 54.201 53.050 -0.009 0.000 0.852 340 N CB -0.659 37.811 38.487 -0.028 0.000 1.003 340 N HN 0.387 nan 8.380 nan 0.000 0.424 341 N N 0.691 119.324 118.700 -0.112 0.000 2.166 341 N HA -0.078 4.640 4.740 -0.036 0.000 0.186 341 N C 1.332 176.728 175.510 -0.189 0.000 1.019 341 N CA 0.607 53.572 53.050 -0.141 0.000 0.856 341 N CB 0.097 38.482 38.487 -0.169 0.000 0.993 341 N HN 0.090 nan 8.380 nan 0.000 0.426 342 I N 0.701 121.103 120.570 -0.279 0.000 2.361 342 I HA -0.184 3.965 4.170 -0.036 0.000 0.251 342 I C 0.648 176.549 176.117 -0.359 0.000 1.133 342 I CA 1.314 62.412 61.300 -0.337 0.000 1.413 342 I CB -1.372 36.392 38.000 -0.393 0.000 1.073 342 I HN 0.100 nan 8.210 nan 0.000 0.424 343 H N 0.483 119.454 119.070 -0.166 0.000 2.727 343 H HA 0.512 5.046 4.556 -0.036 0.000 0.312 343 H C -0.006 175.256 175.328 -0.110 0.000 1.204 343 H CA 0.112 56.079 56.048 -0.135 0.000 1.122 343 H CB -0.103 29.591 29.762 -0.114 0.000 1.453 343 H HN 0.119 nan 8.280 nan 0.000 0.514 344 L N 0.000 121.175 121.223 -0.081 0.000 2.949 344 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 344 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 344 L CB 0.000 42.029 42.059 -0.051 0.000 0.961 344 L HN 0.000 nan 8.230 nan 0.000 0.502