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 3g73_1_B DATA FIRST_RESID 234 DATA SEQUENCE SERPPYSYMA MIQFAINSTE RKRMTLKDIY TWIEDHFPYF KHIAKPGWKN DATA SEQUENCE SIRHNLSLHD MFVRETSANG KVSFWTIHPS ANRYLTLDQV FKPLD 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 234 S HA 0.000 nan 4.470 nan 0.000 0.327 234 S C 0.000 174.658 174.600 0.097 0.000 1.055 234 S CA 0.000 58.258 58.200 0.097 0.000 1.107 234 S CB 0.000 63.266 63.200 0.109 0.000 0.593 235 E N 1.512 121.742 120.200 0.049 0.000 2.250 235 E HA 0.372 4.722 4.350 0.000 0.000 0.265 235 E C 0.128 176.612 176.600 -0.194 0.000 1.033 235 E CA -1.054 55.322 56.400 -0.040 0.000 0.888 235 E CB 1.060 30.717 29.700 -0.071 0.000 1.151 235 E HN 0.545 nan 8.360 nan 0.000 0.412 236 R N 2.547 122.665 120.500 -0.637 0.000 2.502 236 R HA 0.055 4.395 4.340 0.000 0.000 0.292 236 R C -2.044 173.977 176.300 -0.466 0.000 0.998 236 R CA -0.907 54.550 56.100 -1.072 0.000 1.056 236 R CB 0.210 29.636 30.300 -1.456 0.000 0.939 236 R HN 0.232 nan 8.270 nan 0.000 0.411 237 P HA 0.136 nan 4.420 nan 0.000 0.274 237 P C -2.475 174.647 177.300 -0.296 0.000 1.237 237 P CA -1.472 61.525 63.100 -0.172 0.000 0.793 237 P CB 0.809 32.398 31.700 -0.185 0.000 0.977 238 P HA 0.231 nan 4.420 nan 0.000 0.218 238 P C -1.211 175.575 177.300 -0.856 0.000 1.826 238 P CA -0.108 62.656 63.100 -0.560 0.000 0.946 238 P CB -0.424 30.965 31.700 -0.519 0.000 1.728 239 Y N -0.476 119.737 120.300 -0.145 0.000 2.462 239 Y HA 0.341 4.891 4.550 -0.000 0.000 0.346 239 Y C 1.259 177.032 175.900 -0.211 0.000 0.976 239 Y CA -0.971 57.047 58.100 -0.136 0.000 1.044 239 Y CB 1.541 39.961 38.460 -0.067 0.000 1.230 239 Y HN -0.068 nan 8.280 nan 0.000 0.455 240 S N 0.572 116.249 115.700 -0.037 0.000 2.600 240 S HA 0.087 4.557 4.470 0.000 0.000 0.265 240 S C 0.649 175.182 174.600 -0.112 0.000 1.325 240 S CA -0.372 57.768 58.200 -0.100 0.000 1.002 240 S CB 0.310 63.490 63.200 -0.034 0.000 0.921 240 S HN 0.691 nan 8.310 nan 0.000 0.554 241 Y N 0.369 120.679 120.300 0.016 0.000 2.165 241 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 241 Y C 2.660 178.533 175.900 -0.044 0.000 1.155 241 Y CA 1.777 59.870 58.100 -0.011 0.000 1.164 241 Y CB -0.292 38.199 38.460 0.052 0.000 0.978 241 Y HN 0.661 nan 8.280 nan 0.000 0.513 242 M N -0.082 119.613 119.600 0.159 0.000 2.108 242 M HA -0.259 4.221 4.480 0.000 0.000 0.261 242 M C 2.318 178.608 176.300 -0.016 0.000 1.066 242 M CA 2.033 57.416 55.300 0.138 0.000 1.107 242 M CB -0.215 32.347 32.600 -0.063 0.000 1.356 242 M HN 0.319 nan 8.290 nan 0.000 0.406 243 A N 0.474 123.184 122.820 -0.184 0.000 1.873 243 A HA -0.171 4.150 4.320 0.000 0.000 0.215 243 A C 2.022 179.058 177.584 -0.914 0.000 1.186 243 A CA 1.770 53.507 52.037 -0.500 0.000 0.616 243 A CB -0.644 18.117 19.000 -0.399 0.000 0.823 243 A HN 0.629 nan 8.150 nan 0.000 0.442 244 M N -0.803 118.479 119.600 -0.530 0.000 2.229 244 M HA -0.052 4.428 4.480 0.000 0.000 0.264 244 M C 2.033 178.195 176.300 -0.230 0.000 1.063 244 M CA 1.262 56.382 55.300 -0.299 0.000 1.114 244 M CB -0.503 32.125 32.600 0.047 0.000 1.387 244 M HN 0.379 nan 8.290 nan 0.000 0.420 245 I N 0.179 120.621 120.570 -0.213 0.000 2.226 245 I HA -0.314 3.856 4.170 0.000 0.000 0.245 245 I C 2.469 178.426 176.117 -0.265 0.000 1.100 245 I CA 1.462 62.596 61.300 -0.278 0.000 1.374 245 I CB -0.367 37.334 38.000 -0.498 0.000 1.057 245 I HN 0.375 nan 8.210 nan 0.000 0.413 246 Q N -0.124 119.561 119.800 -0.192 0.000 2.084 246 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 246 Q C 2.248 178.113 176.000 -0.225 0.000 0.978 246 Q CA 1.474 57.193 55.803 -0.141 0.000 0.844 246 Q CB -0.158 28.491 28.738 -0.148 0.000 0.898 246 Q HN 0.369 nan 8.270 nan 0.000 0.426 247 F N 0.675 120.400 119.950 -0.374 0.000 2.095 247 F HA -0.199 4.329 4.527 0.001 0.000 0.298 247 F C 2.418 177.578 175.800 -1.067 0.000 1.104 247 F CA 0.962 58.609 58.000 -0.588 0.000 1.232 247 F CB -1.309 37.415 39.000 -0.460 0.000 0.987 247 F HN 0.069 nan 8.300 nan 0.000 0.475 248 A N 0.486 122.623 122.820 -1.139 0.000 1.858 248 A HA -0.140 4.180 4.320 0.000 0.000 0.216 248 A C 2.365 179.550 177.584 -0.663 0.000 1.190 248 A CA 1.741 52.905 52.037 -1.456 0.000 0.617 248 A CB -1.129 17.427 19.000 -0.741 0.000 0.827 248 A HN 0.342 nan 8.150 nan 0.000 0.443 249 I N 0.035 120.395 120.570 -0.350 0.000 2.226 249 I HA -0.228 3.943 4.170 0.000 0.000 0.245 249 I C 1.577 177.635 176.117 -0.100 0.000 1.100 249 I CA 1.167 62.387 61.300 -0.133 0.000 1.374 249 I CB -0.445 37.546 38.000 -0.015 0.000 1.057 249 I HN 0.280 nan 8.210 nan 0.000 0.413 250 N N 0.527 119.140 118.700 -0.145 0.000 2.515 250 N HA -0.082 4.658 4.740 0.000 0.000 0.185 250 N C 1.871 177.338 175.510 -0.072 0.000 1.109 250 N CA 1.159 54.153 53.050 -0.093 0.000 0.903 250 N CB -0.142 38.166 38.487 -0.298 0.000 0.969 250 N HN 0.381 nan 8.380 nan 0.000 0.450 251 S N -0.809 114.808 115.700 -0.138 0.000 2.522 251 S HA -0.042 4.428 4.470 0.000 0.000 0.227 251 S C 1.078 175.713 174.600 0.058 0.000 0.986 251 S CA 0.139 58.328 58.200 -0.019 0.000 0.929 251 S CB -0.538 62.673 63.200 0.019 0.000 0.769 251 S HN 0.331 nan 8.310 nan 0.000 0.529 252 T N -1.032 113.544 114.554 0.036 0.000 2.918 252 T HA 0.439 4.789 4.350 0.000 0.000 0.283 252 T C 0.700 175.435 174.700 0.059 0.000 1.001 252 T CA -0.719 61.418 62.100 0.062 0.000 1.041 252 T CB 1.332 70.233 68.868 0.054 0.000 1.028 252 T HN 0.178 nan 8.240 nan 0.000 0.511 253 E N 0.467 120.697 120.200 0.049 0.000 2.058 253 E HA -0.138 4.213 4.350 0.000 0.000 0.194 253 E C 2.017 178.622 176.600 0.009 0.000 0.997 253 E CA 1.127 57.547 56.400 0.033 0.000 0.801 253 E CB 0.006 29.720 29.700 0.023 0.000 0.746 253 E HN 0.552 nan 8.360 nan 0.000 0.450 254 R N 0.284 120.772 120.500 -0.020 0.000 2.334 254 R HA 0.046 4.387 4.340 0.000 0.000 0.220 254 R C -0.264 175.999 176.300 -0.061 0.000 0.917 254 R CA -0.002 56.059 56.100 -0.065 0.000 1.073 254 R CB 0.408 30.629 30.300 -0.133 0.000 1.056 254 R HN -0.067 nan 8.270 nan 0.000 0.506 255 K N 0.915 121.312 120.400 -0.005 0.000 3.077 255 K HA -0.206 4.114 4.320 0.000 0.000 0.264 255 K C -0.650 175.954 176.600 0.007 0.000 1.008 255 K CA 1.117 57.421 56.287 0.029 0.000 0.740 255 K CB -1.784 30.753 32.500 0.062 0.000 1.273 255 K HN 0.598 nan 8.250 nan 0.000 0.477 256 R N -1.433 119.054 120.500 -0.020 0.000 2.604 256 R HA 0.748 5.089 4.340 0.000 0.000 0.270 256 R C -0.811 175.590 176.300 0.169 0.000 1.052 256 R CA -1.103 55.001 56.100 0.006 0.000 0.902 256 R CB 1.805 31.927 30.300 -0.296 0.000 1.233 256 R HN 0.107 nan 8.270 nan 0.000 0.455 257 M N 2.114 121.933 119.600 0.366 0.000 2.413 257 M HA 0.265 4.746 4.480 0.000 0.000 0.287 257 M C -0.960 175.526 176.300 0.310 0.000 1.186 257 M CA -0.441 55.070 55.300 0.351 0.000 0.927 257 M CB 2.964 35.653 32.600 0.149 0.000 1.715 257 M HN 0.971 nan 8.290 nan 0.000 0.478 258 T N 0.719 115.350 114.554 0.129 0.000 2.860 258 T HA 0.193 4.543 4.350 0.000 0.000 0.299 258 T C 0.895 175.611 174.700 0.026 0.000 1.045 258 T CA -0.726 61.356 62.100 -0.030 0.000 1.071 258 T CB 0.924 69.693 68.868 -0.166 0.000 0.985 258 T HN 0.691 nan 8.240 nan 0.000 0.537 259 L N 1.038 122.270 121.223 0.014 0.000 2.013 259 L HA -0.054 4.287 4.340 0.000 0.000 0.212 259 L C 2.615 179.198 176.870 -0.479 0.000 1.073 259 L CA 1.985 56.681 54.840 -0.241 0.000 0.753 259 L CB -0.937 40.982 42.059 -0.233 0.000 0.890 259 L HN 0.909 nan 8.230 nan 0.000 0.432 260 K N -1.017 119.239 120.400 -0.240 0.000 2.147 260 K HA -0.180 4.140 4.320 0.000 0.000 0.205 260 K C 1.586 178.216 176.600 0.050 0.000 1.049 260 K CA 1.604 57.851 56.287 -0.067 0.000 0.936 260 K CB -0.130 32.396 32.500 0.043 0.000 0.722 260 K HN 0.413 nan 8.250 nan 0.000 0.446 261 D N 0.671 121.097 120.400 0.043 0.000 2.224 261 D HA -0.071 4.569 4.640 0.000 0.000 0.205 261 D C 1.873 178.286 176.300 0.188 0.000 0.965 261 D CA 0.733 54.816 54.000 0.138 0.000 0.852 261 D CB 0.028 40.909 40.800 0.136 0.000 0.947 261 D HN 0.291 nan 8.370 nan 0.000 0.494 262 I N 0.274 120.880 120.570 0.059 0.000 2.252 262 I HA -0.282 3.888 4.170 0.000 0.000 0.245 262 I C 2.073 178.355 176.117 0.276 0.000 1.102 262 I CA 0.762 62.111 61.300 0.082 0.000 1.385 262 I CB -0.190 37.730 38.000 -0.133 0.000 1.064 262 I HN -0.042 nan 8.210 nan 0.000 0.414 263 Y N 1.252 121.659 120.300 0.179 0.000 2.070 263 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 263 Y C 2.973 179.105 175.900 0.386 0.000 1.148 263 Y CA 1.544 59.800 58.100 0.259 0.000 1.125 263 Y CB -1.676 36.830 38.460 0.078 0.000 0.975 263 Y HN 0.133 nan 8.280 nan 0.000 0.492 264 T N -0.645 114.185 114.554 0.460 0.000 2.684 264 T HA -0.289 4.061 4.350 0.000 0.000 0.267 264 T C 1.616 176.531 174.700 0.359 0.000 1.036 264 T CA 1.684 63.990 62.100 0.343 0.000 1.148 264 T CB -0.828 68.194 68.868 0.256 0.000 0.863 264 T HN 0.592 nan 8.240 nan 0.000 0.436 265 W N 1.408 122.861 121.300 0.255 0.000 2.335 265 W HA -0.079 4.582 4.660 0.001 0.000 0.311 265 W C 1.897 178.643 176.519 0.378 0.000 1.213 265 W CA 0.980 58.504 57.345 0.298 0.000 1.274 265 W CB -0.367 29.214 29.460 0.201 0.000 1.148 265 W HN 0.185 nan 8.180 nan 0.000 0.498 266 I N 0.322 121.336 120.570 0.741 0.000 2.179 266 I HA -0.299 3.871 4.170 0.000 0.000 0.242 266 I C 2.272 178.618 176.117 0.381 0.000 1.088 266 I CA 1.774 63.468 61.300 0.657 0.000 1.357 266 I CB -0.737 37.593 38.000 0.550 0.000 1.051 266 I HN 0.041 nan 8.210 nan 0.000 0.409 267 E N 0.826 121.211 120.200 0.307 0.000 2.070 267 E HA -0.262 4.088 4.350 0.000 0.000 0.197 267 E C 1.739 178.351 176.600 0.021 0.000 1.004 267 E CA 1.654 58.146 56.400 0.154 0.000 0.805 267 E CB -0.082 29.726 29.700 0.179 0.000 0.744 267 E HN 0.446 nan 8.360 nan 0.000 0.451 268 D N -0.583 119.787 120.400 -0.049 0.000 2.144 268 D HA -0.107 4.533 4.640 0.000 0.000 0.200 268 D C 1.635 177.646 176.300 -0.482 0.000 0.978 268 D CA 1.222 55.065 54.000 -0.262 0.000 0.833 268 D CB -0.137 40.456 40.800 -0.346 0.000 0.961 268 D HN 0.315 nan 8.370 nan 0.000 0.470 269 H N -1.965 116.787 119.070 -0.529 0.000 2.547 269 H HA 0.248 4.804 4.556 0.001 0.000 0.272 269 H C -0.068 174.793 175.328 -0.779 0.000 0.971 269 H CA 0.287 55.854 56.048 -0.802 0.000 1.245 269 H CB 0.292 29.209 29.762 -1.408 0.000 1.440 269 H HN 0.010 nan 8.280 nan 0.000 0.540 270 F N 1.341 121.354 119.950 0.105 0.000 2.686 270 F HA 0.261 4.788 4.527 0.001 0.000 0.365 270 F C -1.884 174.010 175.800 0.157 0.000 1.196 270 F CA -2.062 56.058 58.000 0.200 0.000 1.198 270 F CB 1.907 41.144 39.000 0.394 0.000 1.454 270 F HN -0.027 nan 8.300 nan 0.000 0.539 271 P HA -0.228 nan 4.420 nan 0.000 0.228 271 P C 1.649 178.989 177.300 0.068 0.000 1.151 271 P CA 1.066 64.221 63.100 0.092 0.000 0.770 271 P CB -0.002 31.788 31.700 0.150 0.000 0.786 272 Y N 0.829 121.097 120.300 -0.053 0.000 2.139 272 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 272 Y C 1.921 177.550 175.900 -0.451 0.000 1.179 272 Y CA 1.894 59.831 58.100 -0.272 0.000 1.161 272 Y CB -1.131 37.049 38.460 -0.466 0.000 0.970 272 Y HN -0.199 nan 8.280 nan 0.000 0.511 273 F N 0.042 119.843 119.950 -0.247 0.000 2.367 273 F HA -0.010 4.517 4.527 0.000 0.000 0.298 273 F C 2.495 177.936 175.800 -0.599 0.000 1.094 273 F CA 1.306 58.855 58.000 -0.752 0.000 1.409 273 F CB -0.349 37.962 39.000 -1.149 0.000 1.064 273 F HN -0.081 nan 8.300 nan 0.000 0.528 274 K N -0.604 119.661 120.400 -0.225 0.000 2.097 274 K HA -0.140 4.181 4.320 0.000 0.000 0.205 274 K C 1.483 177.859 176.600 -0.374 0.000 1.050 274 K CA 1.400 57.505 56.287 -0.303 0.000 0.938 274 K CB 0.000 32.195 32.500 -0.509 0.000 0.718 274 K HN 0.308 nan 8.250 nan 0.000 0.442 275 H N -1.704 117.293 119.070 -0.122 0.000 2.927 275 H HA 0.198 4.754 4.556 0.000 0.000 0.255 275 H C 1.601 176.813 175.328 -0.194 0.000 0.974 275 H CA 0.404 56.382 56.048 -0.117 0.000 1.199 275 H CB 0.741 30.453 29.762 -0.083 0.000 1.447 275 H HN 0.123 nan 8.280 nan 0.000 0.467 276 I N 0.198 120.595 120.570 -0.288 0.000 3.673 276 I HA 0.216 4.387 4.170 0.000 0.000 0.281 276 I C 0.973 176.776 176.117 -0.522 0.000 1.182 276 I CA 0.039 61.090 61.300 -0.415 0.000 1.391 276 I CB 0.256 37.934 38.000 -0.538 0.000 1.383 276 I HN -0.043 nan 8.210 nan 0.000 0.456 277 A N 2.514 124.808 122.820 -0.876 0.000 2.587 277 A HA 0.017 4.338 4.320 0.000 0.000 0.233 277 A C 0.160 177.708 177.584 -0.060 0.000 1.049 277 A CA 0.340 52.071 52.037 -0.510 0.000 0.754 277 A CB -0.190 18.531 19.000 -0.464 0.000 0.977 277 A HN 0.242 nan 8.150 nan 0.000 0.509 278 K N 2.790 123.229 120.400 0.066 0.000 2.380 278 K HA 0.110 4.431 4.320 0.000 0.000 0.267 278 K C -1.680 175.076 176.600 0.260 0.000 0.990 278 K CA -0.980 55.384 56.287 0.127 0.000 0.946 278 K CB 0.086 32.650 32.500 0.106 0.000 0.937 278 K HN 0.416 nan 8.250 nan 0.000 0.491 279 P HA -0.160 nan 4.420 nan 0.000 0.218 279 P C 1.122 178.423 177.300 0.000 0.000 1.146 279 P CA 1.139 64.300 63.100 0.103 0.000 0.813 279 P CB 0.033 31.741 31.700 0.013 0.000 0.778 280 G N -0.086 108.749 108.800 0.059 0.000 2.498 280 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 280 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 280 G C 1.323 176.240 174.900 0.029 0.000 1.119 280 G CA 0.324 45.431 45.100 0.011 0.000 0.766 280 G HN 0.396 nan 8.290 nan 0.000 0.552 281 W N 1.467 122.797 121.300 0.050 0.000 2.325 281 W HA -0.073 4.587 4.660 -0.000 0.000 0.299 281 W C 1.606 178.055 176.519 -0.117 0.000 1.215 281 W CA 1.078 58.469 57.345 0.076 0.000 1.244 281 W CB -0.631 29.050 29.460 0.368 0.000 1.140 281 W HN 0.213 nan 8.180 nan 0.000 0.523 282 K N 0.670 120.441 120.400 -1.049 0.000 2.097 282 K HA -0.223 4.098 4.320 0.000 0.000 0.206 282 K C 2.024 178.381 176.600 -0.406 0.000 1.049 282 K CA 1.622 57.287 56.287 -1.038 0.000 0.933 282 K CB -0.514 31.201 32.500 -1.308 0.000 0.717 282 K HN 0.020 nan 8.250 nan 0.000 0.442 283 N N 1.032 119.556 118.700 -0.294 0.000 2.104 283 N HA -0.137 4.603 4.740 0.000 0.000 0.190 283 N C 1.503 176.917 175.510 -0.159 0.000 1.024 283 N CA 1.654 54.607 53.050 -0.163 0.000 0.853 283 N CB -0.160 38.257 38.487 -0.117 0.000 1.008 283 N HN -0.033 nan 8.380 nan 0.000 0.424 284 S N 0.537 116.098 115.700 -0.232 0.000 2.382 284 S HA -0.005 4.465 4.470 0.000 0.000 0.228 284 S C 1.968 176.338 174.600 -0.384 0.000 1.027 284 S CA 0.478 58.489 58.200 -0.314 0.000 0.991 284 S CB -0.042 62.852 63.200 -0.509 0.000 0.823 284 S HN 0.301 nan 8.310 nan 0.000 0.469 285 I N 1.991 122.300 120.570 -0.434 0.000 2.127 285 I HA -0.157 4.013 4.170 0.000 0.000 0.241 285 I C 2.460 178.397 176.117 -0.300 0.000 1.075 285 I CA 1.491 62.594 61.300 -0.328 0.000 1.334 285 I CB -1.132 36.758 38.000 -0.184 0.000 1.040 285 I HN 0.298 nan 8.210 nan 0.000 0.405 286 R N -0.382 119.985 120.500 -0.221 0.000 2.081 286 R HA -0.234 4.106 4.340 0.000 0.000 0.235 286 R C 2.337 178.530 176.300 -0.178 0.000 1.131 286 R CA 1.741 57.711 56.100 -0.218 0.000 0.960 286 R CB -0.813 29.428 30.300 -0.098 0.000 0.856 286 R HN 0.478 nan 8.270 nan 0.000 0.436 287 H N 1.210 120.166 119.070 -0.190 0.000 2.319 287 H HA -0.094 4.462 4.556 0.000 0.000 0.297 287 H C 1.865 177.094 175.328 -0.165 0.000 1.097 287 H CA 2.028 57.987 56.048 -0.149 0.000 1.285 287 H CB -0.173 29.518 29.762 -0.119 0.000 1.368 287 H HN 0.162 nan 8.280 nan 0.000 0.495 288 N N 0.017 118.632 118.700 -0.141 0.000 2.069 288 N HA -0.156 4.584 4.740 0.000 0.000 0.191 288 N C 2.093 177.548 175.510 -0.091 0.000 1.031 288 N CA 1.541 54.546 53.050 -0.075 0.000 0.852 288 N CB -0.119 38.446 38.487 0.131 0.000 1.018 288 N HN 0.369 nan 8.380 nan 0.000 0.423 289 L N 0.661 121.644 121.223 -0.401 0.000 2.012 289 L HA -0.149 4.192 4.340 0.000 0.000 0.210 289 L C 2.443 179.127 176.870 -0.310 0.000 1.073 289 L CA 1.019 55.450 54.840 -0.681 0.000 0.748 289 L CB -0.346 40.747 42.059 -1.611 0.000 0.891 289 L HN 0.072 nan 8.230 nan 0.000 0.431 290 S N -0.382 115.168 115.700 -0.250 0.000 2.387 290 S HA -0.102 4.368 4.470 0.000 0.000 0.226 290 S C 1.789 176.310 174.600 -0.131 0.000 1.026 290 S CA 0.794 58.954 58.200 -0.067 0.000 0.972 290 S CB -0.173 62.998 63.200 -0.048 0.000 0.814 290 S HN 0.212 nan 8.310 nan 0.000 0.477 291 L N 1.803 122.821 121.223 -0.340 0.000 2.027 291 L HA 0.009 4.349 4.340 0.000 0.000 0.206 291 L C 0.374 177.025 176.870 -0.364 0.000 1.074 291 L CA 1.586 56.142 54.840 -0.474 0.000 0.745 291 L CB -0.382 41.146 42.059 -0.885 0.000 0.898 291 L HN 0.276 nan 8.230 nan 0.000 0.433 292 H N 0.662 119.714 119.070 -0.030 0.000 2.668 292 H HA 0.109 4.665 4.556 -0.000 0.000 0.303 292 H C 0.363 175.658 175.328 -0.056 0.000 1.074 292 H CA -0.225 55.788 56.048 -0.059 0.000 1.406 292 H CB 0.973 30.672 29.762 -0.104 0.000 1.442 292 H HN 0.224 nan 8.280 nan 0.000 0.482 293 D N 3.084 123.489 120.400 0.008 0.000 2.263 293 D HA -0.137 4.503 4.640 0.000 0.000 0.208 293 D C 2.185 178.432 176.300 -0.088 0.000 0.971 293 D CA 0.793 54.768 54.000 -0.042 0.000 0.867 293 D CB 0.050 40.782 40.800 -0.113 0.000 0.929 293 D HN 0.675 nan 8.370 nan 0.000 0.492 294 M N -1.430 118.057 119.600 -0.188 0.000 2.358 294 M HA -0.046 4.434 4.480 0.000 0.000 0.264 294 M C 0.115 176.304 176.300 -0.185 0.000 1.064 294 M CA 1.059 56.206 55.300 -0.256 0.000 1.093 294 M CB -0.440 31.875 32.600 -0.474 0.000 1.401 294 M HN -0.250 nan 8.290 nan 0.000 0.440 295 F N 1.805 121.841 119.950 0.143 0.000 2.391 295 F HA 0.518 5.046 4.527 0.002 0.000 0.359 295 F C -0.597 175.424 175.800 0.367 0.000 1.122 295 F CA -1.136 56.998 58.000 0.224 0.000 1.120 295 F CB 1.132 40.189 39.000 0.095 0.000 1.142 295 F HN -0.279 nan 8.300 nan 0.000 0.483 296 V N 4.848 125.088 119.914 0.543 0.000 2.378 296 V HA 0.362 4.482 4.120 0.000 0.000 0.288 296 V C 0.105 176.297 176.094 0.164 0.000 1.016 296 V CA -0.962 61.535 62.300 0.329 0.000 0.840 296 V CB 1.534 33.497 31.823 0.233 0.000 0.994 296 V HN 0.694 nan 8.190 nan 0.000 0.431 297 R N 3.624 124.025 120.500 -0.165 0.000 2.539 297 R HA 0.454 4.794 4.340 0.000 0.000 0.275 297 R C -0.582 175.539 176.300 -0.299 0.000 1.077 297 R CA -0.122 55.557 56.100 -0.702 0.000 1.097 297 R CB 0.766 30.428 30.300 -1.064 0.000 1.018 297 R HN 0.769 nan 8.270 nan 0.000 0.483 298 E N 1.848 121.896 120.200 -0.254 0.000 2.311 298 E HA 0.155 4.505 4.350 0.000 0.000 0.281 298 E C -1.285 175.300 176.600 -0.026 0.000 0.905 298 E CA -0.603 55.744 56.400 -0.089 0.000 0.778 298 E CB 2.429 32.117 29.700 -0.022 0.000 1.240 298 E HN 0.553 nan 8.360 nan 0.000 0.410 299 T N 1.742 116.280 114.554 -0.027 0.000 2.897 299 T HA 0.183 4.534 4.350 0.000 0.000 0.294 299 T C 0.581 175.329 174.700 0.081 0.000 1.004 299 T CA -0.539 61.568 62.100 0.011 0.000 1.106 299 T CB 0.832 69.683 68.868 -0.029 0.000 0.949 299 T HN 0.511 nan 8.240 nan 0.000 0.520 300 S N 1.841 117.640 115.700 0.165 0.000 2.563 300 S HA 0.157 4.627 4.470 0.000 0.000 0.269 300 S C 1.805 176.436 174.600 0.052 0.000 1.364 300 S CA -0.352 57.933 58.200 0.142 0.000 1.010 300 S CB 0.129 63.453 63.200 0.205 0.000 0.877 300 S HN 0.841 nan 8.310 nan 0.000 0.549 301 A N 1.037 123.873 122.820 0.026 0.000 1.972 301 A HA -0.132 4.188 4.320 0.000 0.000 0.219 301 A C 1.965 179.557 177.584 0.013 0.000 1.169 301 A CA 1.799 53.841 52.037 0.009 0.000 0.635 301 A CB -1.223 17.776 19.000 -0.001 0.000 0.810 301 A HN 0.913 nan 8.150 nan 0.000 0.446 302 N N -1.451 117.263 118.700 0.024 0.000 2.515 302 N HA 0.169 4.910 4.740 0.000 0.000 0.185 302 N C 1.082 176.600 175.510 0.014 0.000 1.109 302 N CA 1.182 54.244 53.050 0.019 0.000 0.903 302 N CB -0.036 38.467 38.487 0.027 0.000 0.969 302 N HN 0.540 nan 8.380 nan 0.000 0.450 303 G N 0.124 108.933 108.800 0.014 0.000 2.205 303 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 303 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 303 G C 1.104 175.996 174.900 -0.012 0.000 0.980 303 G CA 0.770 45.869 45.100 -0.001 0.000 0.632 303 G HN 0.425 nan 8.290 nan 0.000 0.533 304 K N -0.643 119.754 120.400 -0.005 0.000 2.211 304 K HA 0.351 4.671 4.320 0.000 0.000 0.201 304 K C 0.807 177.369 176.600 -0.062 0.000 1.052 304 K CA 1.010 57.283 56.287 -0.024 0.000 0.973 304 K CB 0.568 33.063 32.500 -0.009 0.000 0.766 304 K HN 0.307 nan 8.250 nan 0.000 0.466 305 V N 0.852 120.723 119.914 -0.072 0.000 2.581 305 V HA 0.195 4.315 4.120 0.000 0.000 0.303 305 V C -0.378 175.553 176.094 -0.271 0.000 1.041 305 V CA -0.913 61.249 62.300 -0.230 0.000 0.907 305 V CB 1.750 33.361 31.823 -0.353 0.000 0.994 305 V HN -0.003 nan 8.190 nan 0.000 0.442 306 S N 3.613 119.082 115.700 -0.385 0.000 2.433 306 S HA 0.744 5.215 4.470 0.000 0.000 0.310 306 S C -1.099 173.185 174.600 -0.527 0.000 1.097 306 S CA -0.343 57.644 58.200 -0.356 0.000 1.103 306 S CB 0.030 63.047 63.200 -0.306 0.000 0.992 306 S HN 0.387 nan 8.310 nan 0.000 0.469 307 F N 3.132 122.918 119.950 -0.274 0.000 2.522 307 F HA 0.589 5.116 4.527 0.000 0.000 0.324 307 F C -0.339 175.228 175.800 -0.388 0.000 1.077 307 F CA -0.868 57.004 58.000 -0.215 0.000 0.944 307 F CB 1.228 40.170 39.000 -0.097 0.000 1.175 307 F HN 0.557 nan 8.300 nan 0.000 0.468 308 W N 1.298 122.691 121.300 0.154 0.000 2.438 308 W HA 0.587 5.247 4.660 -0.000 0.000 0.324 308 W C 0.001 176.589 176.519 0.115 0.000 1.119 308 W CA -0.278 57.119 57.345 0.086 0.000 1.221 308 W CB 1.686 31.124 29.460 -0.037 0.000 1.253 308 W HN 0.524 nan 8.180 nan 0.000 0.555 309 T N -0.598 114.179 114.554 0.371 0.000 2.804 309 T HA 0.748 5.098 4.350 0.000 0.000 0.290 309 T C -0.988 173.907 174.700 0.324 0.000 1.099 309 T CA -0.934 61.315 62.100 0.249 0.000 1.011 309 T CB 1.312 70.257 68.868 0.129 0.000 1.291 309 T HN 0.257 nan 8.240 nan 0.000 0.523 310 I N 1.297 122.000 120.570 0.222 0.000 2.441 310 I HA 0.306 4.476 4.170 0.000 0.000 0.295 310 I C 0.383 176.579 176.117 0.131 0.000 0.994 310 I CA -1.069 60.348 61.300 0.195 0.000 1.144 310 I CB 1.498 39.586 38.000 0.147 0.000 1.314 310 I HN 0.710 nan 8.210 nan 0.000 0.445 311 H N 7.648 126.733 119.070 0.025 0.000 2.929 311 H HA 0.075 4.631 4.556 0.000 0.000 0.317 311 H C -1.836 173.490 175.328 -0.003 0.000 1.031 311 H CA -0.968 55.084 56.048 0.008 0.000 1.466 311 H CB 1.573 31.326 29.762 -0.015 0.000 1.482 311 H HN 0.341 nan 8.280 nan 0.000 0.561 312 P HA -0.118 nan 4.420 nan 0.000 0.216 312 P C 1.315 178.592 177.300 -0.038 0.000 1.150 312 P CA 1.179 64.186 63.100 -0.155 0.000 0.837 312 P CB 0.284 31.848 31.700 -0.227 0.000 0.786 313 S N -1.438 114.302 115.700 0.067 0.000 2.555 313 S HA 0.128 4.598 4.470 0.000 0.000 0.230 313 S C 1.178 175.852 174.600 0.123 0.000 0.978 313 S CA 0.870 59.163 58.200 0.154 0.000 0.934 313 S CB -0.409 62.939 63.200 0.245 0.000 0.766 313 S HN 0.143 nan 8.310 nan 0.000 0.533 314 A N 1.474 124.369 122.820 0.125 0.000 3.106 314 A HA 0.391 4.711 4.320 0.000 0.000 0.227 314 A C -0.374 177.220 177.584 0.016 0.000 0.920 314 A CA -0.573 51.487 52.037 0.038 0.000 1.088 314 A CB 0.075 19.067 19.000 -0.013 0.000 1.233 314 A HN 0.158 nan 8.150 nan 0.000 0.503 315 N N 0.500 119.221 118.700 0.035 0.000 2.546 315 N HA 0.326 5.066 4.740 0.000 0.000 0.238 315 N C 0.619 176.171 175.510 0.071 0.000 0.984 315 N CA -0.317 52.765 53.050 0.052 0.000 0.935 315 N CB 0.761 39.295 38.487 0.078 0.000 1.122 315 N HN 0.374 nan 8.380 nan 0.000 0.510 316 R N 2.107 122.642 120.500 0.058 0.000 2.310 316 R HA 0.070 4.411 4.340 0.000 0.000 0.202 316 R C -0.546 175.844 176.300 0.150 0.000 0.933 316 R CA -0.142 56.001 56.100 0.072 0.000 1.054 316 R CB -0.274 30.042 30.300 0.027 0.000 0.985 316 R HN 0.561 nan 8.270 nan 0.000 0.489 317 Y N 0.675 120.977 120.300 0.003 0.000 2.994 317 Y HA -0.255 4.295 4.550 -0.000 0.000 0.168 317 Y C -1.099 174.823 175.900 0.037 0.000 1.648 317 Y CA -0.412 57.697 58.100 0.015 0.000 0.924 317 Y CB -1.064 37.402 38.460 0.010 0.000 1.415 317 Y HN 0.027 nan 8.280 nan 0.000 0.391 318 L N 3.793 124.890 121.223 -0.209 0.000 2.290 318 L HA 0.507 4.847 4.340 0.000 0.000 0.284 318 L C 0.700 177.477 176.870 -0.155 0.000 1.078 318 L CA 0.349 55.131 54.840 -0.098 0.000 0.815 318 L CB 1.194 43.253 42.059 -0.001 0.000 1.162 318 L HN 0.573 nan 8.230 nan 0.000 0.435 319 T N -0.438 114.023 114.554 -0.155 0.000 2.900 319 T HA 0.274 4.624 4.350 0.000 0.000 0.295 319 T C 0.665 175.054 174.700 -0.518 0.000 1.044 319 T CA -0.860 61.096 62.100 -0.240 0.000 0.995 319 T CB 2.108 70.806 68.868 -0.284 0.000 1.072 319 T HN 0.337 nan 8.240 nan 0.000 0.473 320 L N 1.926 122.699 121.223 -0.751 0.000 2.034 320 L HA -0.175 4.165 4.340 0.000 0.000 0.217 320 L C 2.291 178.706 176.870 -0.759 0.000 1.077 320 L CA 2.751 56.978 54.840 -1.022 0.000 0.769 320 L CB -0.973 40.817 42.059 -0.449 0.000 0.890 320 L HN 0.960 nan 8.230 nan 0.000 0.435 321 D N -1.486 118.719 120.400 -0.326 0.000 2.265 321 D HA -0.277 4.363 4.640 0.000 0.000 0.208 321 D C 1.832 178.062 176.300 -0.118 0.000 0.977 321 D CA 1.445 55.402 54.000 -0.071 0.000 0.871 321 D CB -0.613 40.225 40.800 0.064 0.000 0.925 321 D HN 0.597 nan 8.370 nan 0.000 0.485 322 Q N -0.060 119.610 119.800 -0.217 0.000 2.369 322 Q HA -0.003 4.337 4.340 0.000 0.000 0.206 322 Q C 2.211 178.113 176.000 -0.163 0.000 0.963 322 Q CA 0.903 56.630 55.803 -0.127 0.000 0.894 322 Q CB 0.242 28.930 28.738 -0.083 0.000 0.965 322 Q HN 0.459 nan 8.270 nan 0.000 0.475 323 V N -2.432 117.243 119.914 -0.398 0.000 3.623 323 V HA 0.108 4.228 4.120 0.000 0.000 0.271 323 V C 0.070 176.054 176.094 -0.184 0.000 1.248 323 V CA 0.168 62.265 62.300 -0.338 0.000 1.156 323 V CB -0.304 31.131 31.823 -0.648 0.000 0.870 323 V HN -0.045 nan 8.190 nan 0.000 0.453 324 F N 2.086 122.037 119.950 0.000 0.000 2.411 324 F HA 0.579 5.106 4.527 0.001 0.000 0.355 324 F C 0.723 176.542 175.800 0.033 0.000 1.117 324 F CA -1.310 56.704 58.000 0.023 0.000 1.139 324 F CB 1.052 40.051 39.000 -0.002 0.000 1.120 324 F HN -0.008 nan 8.300 nan 0.000 0.493 325 K N 4.962 125.513 120.400 0.251 0.000 2.249 325 K HA 0.322 4.642 4.320 0.000 0.000 0.280 325 K C -2.105 174.564 176.600 0.114 0.000 1.033 325 K CA -1.611 54.765 56.287 0.148 0.000 0.946 325 K CB 0.370 32.941 32.500 0.117 0.000 1.005 325 K HN 0.354 nan 8.250 nan 0.000 0.469 326 P HA 0.056 nan 4.420 nan 0.000 0.271 326 P C -0.563 176.759 177.300 0.036 0.000 1.218 326 P CA -0.248 62.879 63.100 0.045 0.000 0.780 326 P CB 0.605 32.328 31.700 0.038 0.000 0.901 327 L N 2.624 123.858 121.223 0.019 0.000 2.410 327 L HA 0.144 4.484 4.340 0.000 0.000 0.273 327 L C 0.750 177.629 176.870 0.016 0.000 1.152 327 L CA 0.317 55.167 54.840 0.016 0.000 0.855 327 L CB 0.124 42.185 42.059 0.003 0.000 1.129 327 L HN 0.373 nan 8.230 nan 0.000 0.463 328 D N 0.000 120.411 120.400 0.018 0.000 6.856 328 D HA 0.000 4.640 4.640 0.000 0.000 0.175 328 D CA 0.000 54.009 54.000 0.015 0.000 0.868 328 D CB 0.000 40.811 40.800 0.018 0.000 0.688 328 D HN 0.000 nan 8.370 nan 0.000 0.683