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 1xb1_1_F DATA FIRST_RESID 255 DATA SEQUENCE NLPRNPSMTG YEARLITFGT WMYSVNKEQL ARAGFYAIGQ EDKVQCFHCG DATA SEQUENCE GGLANWKPKE DPWEQHAKWY PGCKYLLEEK GHEYINNIH 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 255 N HA 0.000 nan 4.740 nan 0.000 0.220 255 N C 0.000 175.566 175.510 0.094 0.000 1.280 255 N CA 0.000 53.118 53.050 0.113 0.000 0.885 255 N CB 0.000 38.529 38.487 0.071 0.000 1.341 256 L N 3.296 124.516 121.223 -0.005 0.000 2.289 256 L HA 0.567 4.907 4.340 -0.000 0.000 0.285 256 L C -1.922 174.782 176.870 -0.277 0.000 1.049 256 L CA -1.678 53.114 54.840 -0.080 0.000 0.804 256 L CB 1.136 43.172 42.059 -0.038 0.000 1.195 256 L HN 0.153 nan 8.230 nan 0.000 0.428 257 P HA 0.095 nan 4.420 nan 0.000 0.268 257 P C 0.085 177.233 177.300 -0.254 0.000 1.205 257 P CA -0.422 62.300 63.100 -0.631 0.000 0.771 257 P CB 0.960 32.416 31.700 -0.406 0.000 0.858 258 R N 1.679 122.045 120.500 -0.223 0.000 2.096 258 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 258 R C 0.834 177.122 176.300 -0.018 0.000 1.127 258 R CA 1.104 57.151 56.100 -0.088 0.000 0.968 258 R CB -0.449 29.811 30.300 -0.067 0.000 0.861 258 R HN 0.524 nan 8.270 nan 0.000 0.440 259 N N 0.537 119.260 118.700 0.038 0.000 2.918 259 N HA 0.112 4.852 4.740 -0.000 0.000 0.270 259 N C -1.980 173.603 175.510 0.121 0.000 1.536 259 N CA -1.805 51.291 53.050 0.076 0.000 0.877 259 N CB 1.106 39.670 38.487 0.129 0.000 1.190 259 N HN -0.087 nan 8.380 nan 0.000 0.492 260 P HA -0.197 nan 4.420 nan 0.000 0.217 260 P C 1.261 178.560 177.300 -0.002 0.000 1.151 260 P CA 1.302 64.444 63.100 0.070 0.000 0.849 260 P CB 0.185 31.900 31.700 0.024 0.000 0.787 261 S N -0.851 114.817 115.700 -0.052 0.000 2.399 261 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 261 S C 1.693 176.190 174.600 -0.171 0.000 1.022 261 S CA 0.947 59.084 58.200 -0.105 0.000 0.983 261 S CB -1.086 62.043 63.200 -0.118 0.000 0.803 261 S HN -0.013 nan 8.310 nan 0.000 0.480 262 M N 2.383 121.863 119.600 -0.200 0.000 2.752 262 M HA 0.196 4.676 4.480 -0.000 0.000 0.216 262 M C 0.940 176.887 176.300 -0.587 0.000 1.261 262 M CA 0.330 55.447 55.300 -0.305 0.000 1.020 262 M CB -1.257 31.170 32.600 -0.289 0.000 1.686 262 M HN 0.338 nan 8.290 nan 0.000 0.447 263 T N -0.334 113.901 114.554 -0.531 0.000 2.942 263 T HA 0.042 4.392 4.350 -0.000 0.000 0.265 263 T C 1.175 175.539 174.700 -0.559 0.000 1.062 263 T CA 0.857 62.484 62.100 -0.787 0.000 1.139 263 T CB 0.056 68.772 68.868 -0.253 0.000 0.883 263 T HN 0.589 nan 8.240 nan 0.000 0.468 264 G N -0.662 107.954 108.800 -0.307 0.000 2.539 264 G HA2 0.338 4.298 3.960 -0.000 0.000 0.258 264 G HA3 0.338 4.298 3.960 -0.000 0.000 0.258 264 G C 0.254 175.080 174.900 -0.124 0.000 1.202 264 G CA -0.514 44.494 45.100 -0.154 0.000 0.851 264 G HN 0.235 nan 8.290 nan 0.000 0.556 265 Y N 0.559 120.788 120.300 -0.119 0.000 2.163 265 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 265 Y C 2.637 178.503 175.900 -0.058 0.000 1.136 265 Y CA 2.371 60.423 58.100 -0.079 0.000 1.147 265 Y CB -0.089 38.350 38.460 -0.036 0.000 0.987 265 Y HN 0.604 nan 8.280 nan 0.000 0.509 266 E N 0.527 120.628 120.200 -0.165 0.000 2.118 266 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 266 E C 2.355 178.822 176.600 -0.223 0.000 0.992 266 E CA 1.442 57.701 56.400 -0.235 0.000 0.804 266 E CB -0.579 29.087 29.700 -0.057 0.000 0.741 266 E HN 0.563 nan 8.360 nan 0.000 0.458 267 A N 0.803 123.514 122.820 -0.181 0.000 1.978 267 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 267 A C 2.006 179.471 177.584 -0.199 0.000 1.170 267 A CA 1.562 53.491 52.037 -0.179 0.000 0.636 267 A CB -0.279 18.610 19.000 -0.185 0.000 0.810 267 A HN 0.090 nan 8.150 nan 0.000 0.448 268 R N -1.115 119.265 120.500 -0.201 0.000 2.080 268 R HA 0.170 4.510 4.340 -0.000 0.000 0.222 268 R C 2.207 178.480 176.300 -0.044 0.000 1.107 268 R CA 0.823 56.868 56.100 -0.092 0.000 0.980 268 R CB -0.494 29.811 30.300 0.008 0.000 0.879 268 R HN 0.524 nan 8.270 nan 0.000 0.439 269 L N 1.024 122.114 121.223 -0.222 0.000 1.971 269 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 269 L C 2.297 179.175 176.870 0.014 0.000 1.072 269 L CA 1.401 56.137 54.840 -0.173 0.000 0.758 269 L CB -0.284 41.417 42.059 -0.596 0.000 0.889 269 L HN 0.152 nan 8.230 nan 0.000 0.433 270 I N 0.367 120.885 120.570 -0.087 0.000 2.381 270 I HA -0.319 3.851 4.170 -0.000 0.000 0.255 270 I C 2.503 178.593 176.117 -0.044 0.000 1.140 270 I CA 2.061 63.331 61.300 -0.050 0.000 1.404 270 I CB -0.430 37.525 38.000 -0.076 0.000 1.075 270 I HN 0.507 nan 8.210 nan 0.000 0.433 271 T N -2.822 111.666 114.554 -0.110 0.000 3.163 271 T HA -0.051 4.299 4.350 -0.000 0.000 0.260 271 T C 1.410 175.925 174.700 -0.309 0.000 1.156 271 T CA 0.714 62.682 62.100 -0.219 0.000 1.072 271 T CB -0.575 68.109 68.868 -0.307 0.000 0.937 271 T HN 0.272 nan 8.240 nan 0.000 0.528 272 F N 1.383 121.293 119.950 -0.066 0.000 2.324 272 F HA 0.463 4.990 4.527 -0.000 0.000 0.260 272 F C 2.687 178.547 175.800 0.099 0.000 1.073 272 F CA 0.631 58.626 58.000 -0.009 0.000 1.073 272 F CB -1.000 37.900 39.000 -0.168 0.000 1.114 272 F HN 0.274 nan 8.300 nan 0.000 0.588 273 G N 0.297 109.279 108.800 0.302 0.000 4.217 273 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.366 273 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.366 273 G C 1.147 176.185 174.900 0.231 0.000 1.707 273 G CA 1.527 46.746 45.100 0.199 0.000 1.697 273 G HN 0.646 nan 8.290 nan 0.000 0.855 274 T N -1.862 112.817 114.554 0.209 0.000 3.658 274 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 274 T C 0.541 175.414 174.700 0.287 0.000 1.060 274 T CA 0.602 62.811 62.100 0.182 0.000 0.962 274 T CB -0.472 68.471 68.868 0.126 0.000 1.075 274 T HN 0.574 nan 8.240 nan 0.000 0.610 275 W N 2.498 123.896 121.300 0.164 0.000 2.433 275 W HA 0.468 5.128 4.660 -0.000 0.000 0.331 275 W C -0.884 175.739 176.519 0.174 0.000 1.110 275 W CA -1.118 56.375 57.345 0.248 0.000 1.450 275 W CB 0.199 29.844 29.460 0.307 0.000 1.348 275 W HN 0.290 nan 8.180 nan 0.000 0.415 276 M N 7.607 127.062 119.600 -0.243 0.000 2.986 276 M HA 0.211 4.691 4.480 -0.000 0.000 0.241 276 M C -1.708 174.088 176.300 -0.839 0.000 1.191 276 M CA -0.141 54.913 55.300 -0.410 0.000 1.143 276 M CB 0.371 32.775 32.600 -0.326 0.000 1.242 276 M HN 0.225 nan 8.290 nan 0.000 0.543 277 Y N -1.542 118.273 120.300 -0.808 0.000 2.644 277 Y HA 0.282 4.832 4.550 -0.000 0.000 0.338 277 Y C 1.295 177.028 175.900 -0.278 0.000 1.119 277 Y CA -0.644 57.071 58.100 -0.642 0.000 1.060 277 Y CB 1.337 39.168 38.460 -1.047 0.000 1.294 277 Y HN 0.473 nan 8.280 nan 0.000 0.472 278 S N -0.554 115.185 115.700 0.064 0.000 2.365 278 S HA -0.101 4.369 4.470 -0.000 0.000 0.221 278 S C 0.542 175.230 174.600 0.147 0.000 1.037 278 S CA 1.176 59.436 58.200 0.099 0.000 1.060 278 S CB -1.080 62.201 63.200 0.134 0.000 0.974 278 S HN 0.331 nan 8.310 nan 0.000 0.427 279 V N 3.860 123.890 119.914 0.193 0.000 2.557 279 V HA 0.086 4.206 4.120 -0.000 0.000 0.301 279 V C 0.620 176.797 176.094 0.140 0.000 1.026 279 V CA -0.191 62.177 62.300 0.114 0.000 1.137 279 V CB -0.994 30.747 31.823 -0.137 0.000 0.917 279 V HN 0.568 nan 8.190 nan 0.000 0.484 280 N N 4.340 123.059 118.700 0.031 0.000 2.411 280 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 280 N C 1.283 176.657 175.510 -0.225 0.000 1.266 280 N CA 0.259 53.298 53.050 -0.018 0.000 0.889 280 N CB 0.615 39.094 38.487 -0.014 0.000 1.069 280 N HN 0.777 nan 8.380 nan 0.000 0.476 281 K N 3.465 123.664 120.400 -0.335 0.000 2.026 281 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 281 K C 0.792 177.016 176.600 -0.628 0.000 1.048 281 K CA 1.199 56.928 56.287 -0.929 0.000 0.929 281 K CB -0.203 31.720 32.500 -0.962 0.000 0.713 281 K HN 0.492 nan 8.250 nan 0.000 0.439 282 E N 1.544 121.587 120.200 -0.262 0.000 2.130 282 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 282 E C 2.171 178.746 176.600 -0.041 0.000 0.998 282 E CA 1.494 57.871 56.400 -0.037 0.000 0.806 282 E CB -0.356 29.363 29.700 0.031 0.000 0.738 282 E HN 0.566 nan 8.360 nan 0.000 0.459 283 Q N 0.298 120.027 119.800 -0.119 0.000 2.079 283 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 283 Q C 2.523 178.437 176.000 -0.143 0.000 0.974 283 Q CA 0.784 56.533 55.803 -0.090 0.000 0.840 283 Q CB -0.038 28.667 28.738 -0.055 0.000 0.898 283 Q HN 0.255 nan 8.270 nan 0.000 0.430 284 L N -0.110 120.941 121.223 -0.287 0.000 1.943 284 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 284 L C 2.537 179.369 176.870 -0.063 0.000 1.074 284 L CA 1.183 55.873 54.840 -0.249 0.000 0.759 284 L CB -0.803 40.885 42.059 -0.618 0.000 0.888 284 L HN 0.250 nan 8.230 nan 0.000 0.433 285 A N 0.204 122.953 122.820 -0.119 0.000 1.929 285 A HA -0.327 3.993 4.320 -0.000 0.000 0.221 285 A C 2.295 179.973 177.584 0.157 0.000 1.211 285 A CA 2.468 54.547 52.037 0.070 0.000 0.657 285 A CB -0.830 18.157 19.000 -0.021 0.000 0.827 285 A HN 0.423 nan 8.150 nan 0.000 0.462 286 R N -0.823 119.764 120.500 0.145 0.000 2.159 286 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 286 R C 2.033 178.190 176.300 -0.239 0.000 1.131 286 R CA 0.997 57.113 56.100 0.026 0.000 0.982 286 R CB -0.414 29.860 30.300 -0.044 0.000 0.868 286 R HN 0.529 nan 8.270 nan 0.000 0.453 287 A N 0.080 122.583 122.820 -0.529 0.000 2.238 287 A HA 0.235 4.555 4.320 -0.000 0.000 0.208 287 A C 1.355 178.561 177.584 -0.630 0.000 1.177 287 A CA 0.703 52.002 52.037 -1.230 0.000 0.804 287 A CB -0.048 18.558 19.000 -0.656 0.000 0.823 287 A HN 0.440 nan 8.150 nan 0.000 0.482 288 G N -2.160 106.493 108.800 -0.246 0.000 2.141 288 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.231 288 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.231 288 G C -0.088 174.704 174.900 -0.181 0.000 0.984 288 G CA 0.114 45.116 45.100 -0.164 0.000 0.660 288 G HN 0.292 nan 8.290 nan 0.000 0.525 289 F N 0.177 120.122 119.950 -0.008 0.000 2.408 289 F HA 0.799 5.325 4.527 -0.000 0.000 0.325 289 F C 0.527 176.352 175.800 0.042 0.000 1.082 289 F CA -0.780 57.168 58.000 -0.086 0.000 1.032 289 F CB 1.077 39.995 39.000 -0.136 0.000 1.259 289 F HN 0.332 nan 8.300 nan 0.000 0.503 290 Y N -0.769 119.646 120.300 0.193 0.000 2.592 290 Y HA 0.771 5.321 4.550 -0.000 0.000 0.334 290 Y C -1.228 174.461 175.900 -0.352 0.000 1.136 290 Y CA -2.491 55.536 58.100 -0.121 0.000 1.042 290 Y CB 0.403 38.790 38.460 -0.122 0.000 1.325 290 Y HN 0.770 nan 8.280 nan 0.000 0.457 291 A N 3.218 125.635 122.820 -0.672 0.000 2.363 291 A HA 0.504 4.824 4.320 -0.000 0.000 0.270 291 A C 0.557 178.076 177.584 -0.108 0.000 1.121 291 A CA -0.644 51.093 52.037 -0.499 0.000 0.800 291 A CB -0.067 18.472 19.000 -0.768 0.000 1.052 291 A HN 0.949 nan 8.150 nan 0.000 0.493 292 I N 1.649 122.188 120.570 -0.052 0.000 3.001 292 I HA -0.011 4.159 4.170 -0.000 0.000 0.268 292 I C 1.915 178.037 176.117 0.008 0.000 1.267 292 I CA 1.276 62.593 61.300 0.029 0.000 1.472 292 I CB -0.286 37.724 38.000 0.018 0.000 1.089 292 I HN 0.996 nan 8.210 nan 0.000 0.468 293 G N 0.998 109.790 108.800 -0.013 0.000 2.179 293 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.260 293 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.260 293 G C 0.413 175.337 174.900 0.039 0.000 0.977 293 G CA 0.183 45.291 45.100 0.014 0.000 0.641 293 G HN 0.495 nan 8.290 nan 0.000 0.533 294 Q N 0.740 120.560 119.800 0.033 0.000 2.465 294 Q HA 0.519 4.859 4.340 -0.000 0.000 0.237 294 Q C 0.859 176.884 176.000 0.042 0.000 1.051 294 Q CA 0.123 55.947 55.803 0.036 0.000 0.874 294 Q CB 0.220 28.973 28.738 0.024 0.000 1.207 294 Q HN 0.584 nan 8.270 nan 0.000 0.508 295 E N 1.199 121.436 120.200 0.063 0.000 3.180 295 E HA -0.290 4.060 4.350 -0.000 0.000 0.321 295 E C -0.400 176.180 176.600 -0.034 0.000 1.452 295 E CA 1.354 57.796 56.400 0.070 0.000 1.710 295 E CB -0.894 28.838 29.700 0.053 0.000 1.867 295 E HN 0.912 nan 8.360 nan 0.000 0.513 296 D N 1.436 121.738 120.400 -0.163 0.000 2.363 296 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 296 D C -0.373 175.961 176.300 0.056 0.000 1.093 296 D CA 0.093 53.876 54.000 -0.362 0.000 0.837 296 D CB 0.047 40.404 40.800 -0.739 0.000 0.948 296 D HN 0.155 nan 8.370 nan 0.000 0.507 297 K N 1.071 121.499 120.400 0.048 0.000 2.453 297 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 297 K C 0.415 177.023 176.600 0.013 0.000 1.045 297 K CA -0.046 56.274 56.287 0.055 0.000 1.059 297 K CB 1.393 33.904 32.500 0.017 0.000 0.901 297 K HN 0.102 nan 8.250 nan 0.000 0.475 298 V N 0.117 120.039 119.914 0.012 0.000 3.103 298 V HA 0.561 4.680 4.120 -0.000 0.000 0.318 298 V C -0.643 175.386 176.094 -0.108 0.000 1.114 298 V CA -0.969 61.254 62.300 -0.128 0.000 1.020 298 V CB 1.865 33.538 31.823 -0.251 0.000 1.085 298 V HN 0.824 nan 8.190 nan 0.000 0.446 299 Q N 0.133 119.816 119.800 -0.196 0.000 2.391 299 Q HA 0.500 4.840 4.340 -0.000 0.000 0.279 299 Q C -1.504 174.371 176.000 -0.208 0.000 1.028 299 Q CA -0.574 55.120 55.803 -0.182 0.000 0.836 299 Q CB 2.462 30.963 28.738 -0.395 0.000 1.414 299 Q HN 1.201 nan 8.270 nan 0.000 0.397 300 C N 3.911 123.131 119.300 -0.133 0.000 2.415 300 C HA 0.356 4.816 4.460 -0.000 0.000 0.369 300 C C 1.699 176.630 174.990 -0.098 0.000 1.279 300 C CA -0.411 58.432 59.018 -0.291 0.000 1.886 300 C CB -1.076 26.466 27.740 -0.329 0.000 2.468 300 C HN 0.972 nan 8.230 nan 0.000 0.553 301 F N 3.728 123.675 119.950 -0.006 0.000 2.269 301 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 301 F C 2.084 177.907 175.800 0.037 0.000 1.082 301 F CA 1.874 59.976 58.000 0.170 0.000 1.360 301 F CB -0.783 38.282 39.000 0.109 0.000 1.041 301 F HN 0.820 nan 8.300 nan 0.000 0.512 302 H N 0.870 119.179 119.070 -1.268 0.000 2.284 302 H HA -0.068 4.487 4.556 -0.000 0.000 0.314 302 H C 2.432 177.542 175.328 -0.363 0.000 1.058 302 H CA 2.149 57.622 56.048 -0.959 0.000 1.394 302 H CB -0.480 28.656 29.762 -1.044 0.000 1.431 302 H HN 0.461 nan 8.280 nan 0.000 0.537 303 C N 0.097 119.375 119.300 -0.036 0.000 2.514 303 C HA 0.358 4.818 4.460 -0.000 0.000 0.271 303 C C 1.886 176.804 174.990 -0.120 0.000 1.399 303 C CA 0.700 59.708 59.018 -0.015 0.000 1.765 303 C CB -0.557 27.198 27.740 0.024 0.000 1.893 303 C HN 0.821 nan 8.230 nan 0.000 0.531 304 G N 0.298 109.010 108.800 -0.148 0.000 2.148 304 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.254 304 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.254 304 G C 0.424 175.193 174.900 -0.218 0.000 0.981 304 G CA 0.285 45.307 45.100 -0.131 0.000 0.670 304 G HN 1.350 nan 8.290 nan 0.000 0.528 305 G N 0.365 108.899 108.800 -0.444 0.000 2.358 305 G HA2 0.642 4.602 3.960 -0.000 0.000 0.273 305 G HA3 0.642 4.602 3.960 -0.000 0.000 0.273 305 G C 0.625 175.368 174.900 -0.262 0.000 1.215 305 G CA 0.606 45.191 45.100 -0.858 0.000 0.910 305 G HN 1.130 nan 8.290 nan 0.000 0.467 306 G N 0.486 109.271 108.800 -0.025 0.000 2.420 306 G HA2 0.514 4.473 3.960 -0.000 0.000 0.284 306 G HA3 0.514 4.473 3.960 -0.000 0.000 0.284 306 G C -1.007 173.974 174.900 0.134 0.000 1.177 306 G CA -0.404 44.735 45.100 0.065 0.000 0.841 306 G HN 0.524 nan 8.290 nan 0.000 0.527 307 L N 1.015 122.267 121.223 0.049 0.000 2.410 307 L HA 0.814 5.154 4.340 -0.000 0.000 0.270 307 L C 0.181 176.991 176.870 -0.100 0.000 0.983 307 L CA -0.678 54.084 54.840 -0.131 0.000 0.822 307 L CB 1.580 43.520 42.059 -0.197 0.000 1.285 307 L HN 0.834 nan 8.230 nan 0.000 0.409 308 A N 2.675 125.336 122.820 -0.266 0.000 2.530 308 A HA 0.684 5.004 4.320 -0.000 0.000 0.288 308 A C -0.190 177.266 177.584 -0.214 0.000 1.172 308 A CA -0.433 51.533 52.037 -0.117 0.000 0.733 308 A CB 0.915 19.879 19.000 -0.060 0.000 1.320 308 A HN 0.820 nan 8.150 nan 0.000 0.419 309 N N -1.021 117.663 118.700 -0.027 0.000 2.756 309 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 309 N C -1.349 174.160 175.510 -0.001 0.000 1.062 309 N CA 0.579 53.623 53.050 -0.010 0.000 0.696 309 N CB -1.050 37.396 38.487 -0.068 0.000 0.946 309 N HN 0.612 nan 8.380 nan 0.000 0.548 310 W N 2.160 123.454 121.300 -0.010 0.000 2.397 310 W HA 0.091 4.751 4.660 0.000 0.000 0.327 310 W C 1.091 177.646 176.519 0.060 0.000 1.421 310 W CA 0.125 57.486 57.345 0.028 0.000 1.288 310 W CB 0.330 29.821 29.460 0.052 0.000 1.312 310 W HN -0.029 nan 8.180 nan 0.000 0.559 311 K N 5.369 125.907 120.400 0.231 0.000 2.154 311 K HA 0.279 4.599 4.320 -0.000 0.000 0.264 311 K C -2.115 174.621 176.600 0.226 0.000 1.008 311 K CA -1.724 54.669 56.287 0.178 0.000 0.937 311 K CB 0.111 32.677 32.500 0.109 0.000 1.002 311 K HN 0.027 nan 8.250 nan 0.000 0.469 312 P HA 0.019 nan 4.420 nan 0.000 0.271 312 P C -0.800 176.588 177.300 0.146 0.000 1.216 312 P CA 0.097 63.287 63.100 0.149 0.000 0.776 312 P CB 0.473 32.233 31.700 0.099 0.000 0.881 313 K N -1.191 119.298 120.400 0.148 0.000 3.446 313 K HA -0.193 4.127 4.320 -0.000 0.000 0.312 313 K C -0.189 176.514 176.600 0.173 0.000 1.329 313 K CA 0.781 57.150 56.287 0.136 0.000 0.935 313 K CB -1.296 31.265 32.500 0.102 0.000 1.281 313 K HN 0.617 nan 8.250 nan 0.000 0.457 314 E N 1.439 121.785 120.200 0.243 0.000 2.331 314 E HA 0.072 4.421 4.350 -0.000 0.000 0.272 314 E C -0.265 176.545 176.600 0.351 0.000 1.036 314 E CA -0.416 56.163 56.400 0.300 0.000 0.864 314 E CB 0.762 30.691 29.700 0.382 0.000 1.035 314 E HN 0.039 nan 8.360 nan 0.000 0.408 315 D N 3.404 124.003 120.400 0.332 0.000 2.280 315 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 315 D C -1.960 174.638 176.300 0.496 0.000 1.129 315 D CA -2.490 51.723 54.000 0.354 0.000 0.848 315 D CB 1.464 42.456 40.800 0.319 0.000 1.107 315 D HN 0.029 nan 8.370 nan 0.000 0.471 316 P HA -0.112 nan 4.420 nan 0.000 0.214 316 P C 1.232 178.985 177.300 0.756 0.000 1.163 316 P CA 1.350 64.814 63.100 0.607 0.000 0.889 316 P CB 0.021 31.878 31.700 0.261 0.000 0.790 317 W N -0.003 121.607 121.300 0.516 0.000 2.342 317 W HA -0.170 4.490 4.660 -0.000 0.000 0.297 317 W C 2.613 179.446 176.519 0.523 0.000 1.213 317 W CA 0.332 57.971 57.345 0.491 0.000 1.251 317 W CB -0.256 29.381 29.460 0.296 0.000 1.136 317 W HN -0.009 nan 8.180 nan 0.000 0.526 318 E N 0.335 120.945 120.200 0.682 0.000 2.051 318 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 318 E C 1.999 178.806 176.600 0.346 0.000 0.991 318 E CA 1.431 58.076 56.400 0.408 0.000 0.799 318 E CB -0.257 29.606 29.700 0.272 0.000 0.748 318 E HN 0.270 nan 8.360 nan 0.000 0.449 319 Q N -0.242 119.813 119.800 0.424 0.000 2.084 319 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 319 Q C 2.227 178.574 176.000 0.578 0.000 0.978 319 Q CA 1.423 57.459 55.803 0.389 0.000 0.844 319 Q CB -0.867 28.009 28.738 0.230 0.000 0.898 319 Q HN 0.620 nan 8.270 nan 0.000 0.426 320 H N 0.251 119.721 119.070 0.667 0.000 2.265 320 H HA -0.165 4.391 4.556 -0.000 0.000 0.295 320 H C 1.941 177.595 175.328 0.544 0.000 1.084 320 H CA 1.422 57.914 56.048 0.741 0.000 1.261 320 H CB 0.206 30.451 29.762 0.805 0.000 1.360 320 H HN 0.333 nan 8.280 nan 0.000 0.487 321 A N 0.803 123.977 122.820 0.590 0.000 1.933 321 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 321 A C 2.236 179.967 177.584 0.245 0.000 1.175 321 A CA 1.791 54.043 52.037 0.359 0.000 0.628 321 A CB -0.526 18.620 19.000 0.243 0.000 0.814 321 A HN 0.485 nan 8.150 nan 0.000 0.444 322 K N -1.408 119.005 120.400 0.021 0.000 2.002 322 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 322 K C 1.827 178.292 176.600 -0.224 0.000 1.048 322 K CA 1.843 57.943 56.287 -0.312 0.000 0.930 322 K CB -0.303 31.846 32.500 -0.584 0.000 0.714 322 K HN 0.652 nan 8.250 nan 0.000 0.438 323 W N -0.661 120.615 121.300 -0.039 0.000 2.525 323 W HA 0.046 4.706 4.660 -0.000 0.000 0.288 323 W C 0.470 176.764 176.519 -0.376 0.000 1.200 323 W CA -0.005 57.151 57.345 -0.314 0.000 1.349 323 W CB 0.150 29.213 29.460 -0.661 0.000 1.102 323 W HN -0.019 nan 8.180 nan 0.000 0.558 324 Y N 1.462 122.045 120.300 0.472 0.000 2.602 324 Y HA 0.241 4.791 4.550 -0.000 0.000 0.373 324 Y C -1.436 174.625 175.900 0.269 0.000 0.960 324 Y CA -2.140 56.174 58.100 0.357 0.000 1.281 324 Y CB -0.073 38.640 38.460 0.422 0.000 1.308 324 Y HN -0.172 nan 8.280 nan 0.000 0.595 325 P HA -0.141 nan 4.420 nan 0.000 0.223 325 P C 1.279 178.663 177.300 0.140 0.000 1.144 325 P CA 1.320 64.533 63.100 0.189 0.000 0.783 325 P CB 0.333 32.036 31.700 0.006 0.000 0.771 326 G N -0.678 108.223 108.800 0.169 0.000 3.233 326 G HA2 0.005 3.965 3.960 -0.000 0.000 0.227 326 G HA3 0.005 3.965 3.960 -0.000 0.000 0.227 326 G C 0.226 175.198 174.900 0.119 0.000 1.175 326 G CA -0.188 44.987 45.100 0.124 0.000 0.781 326 G HN 0.397 nan 8.290 nan 0.000 0.542 327 C N 1.527 120.909 119.300 0.137 0.000 2.576 327 C HA 0.413 4.873 4.460 -0.000 0.000 0.401 327 C C 1.788 176.764 174.990 -0.022 0.000 1.314 327 C CA -0.748 58.321 59.018 0.085 0.000 1.855 327 C CB 0.455 28.258 27.740 0.106 0.000 2.537 327 C HN 0.343 nan 8.230 nan 0.000 0.578 328 K N 3.681 124.042 120.400 -0.065 0.000 2.283 328 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 328 K C 1.338 177.731 176.600 -0.345 0.000 1.048 328 K CA 1.402 57.589 56.287 -0.165 0.000 0.948 328 K CB -0.422 32.037 32.500 -0.067 0.000 0.742 328 K HN 0.960 nan 8.250 nan 0.000 0.458 329 Y N 1.482 121.390 120.300 -0.653 0.000 2.220 329 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 329 Y C 2.097 177.888 175.900 -0.183 0.000 1.129 329 Y CA 0.846 58.656 58.100 -0.485 0.000 1.161 329 Y CB -0.317 37.885 38.460 -0.429 0.000 0.997 329 Y HN -0.054 nan 8.280 nan 0.000 0.522 330 L N 0.106 121.210 121.223 -0.199 0.000 2.012 330 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 330 L C 2.276 178.947 176.870 -0.332 0.000 1.073 330 L CA 1.960 56.643 54.840 -0.262 0.000 0.748 330 L CB -1.271 40.691 42.059 -0.161 0.000 0.891 330 L HN 0.406 nan 8.230 nan 0.000 0.431 331 L N -0.312 120.769 121.223 -0.236 0.000 2.079 331 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 331 L C 2.336 179.034 176.870 -0.287 0.000 1.081 331 L CA 1.858 56.559 54.840 -0.232 0.000 0.752 331 L CB -0.723 41.235 42.059 -0.168 0.000 0.896 331 L HN 0.437 nan 8.230 nan 0.000 0.433 332 E N -0.817 119.202 120.200 -0.300 0.000 2.047 332 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 332 E C 2.026 178.437 176.600 -0.315 0.000 0.987 332 E CA 1.367 57.604 56.400 -0.271 0.000 0.799 332 E CB -0.049 29.509 29.700 -0.237 0.000 0.752 332 E HN 0.522 nan 8.360 nan 0.000 0.449 333 E N 0.572 120.500 120.200 -0.453 0.000 2.060 333 E HA -0.056 4.293 4.350 -0.000 0.000 0.189 333 E C 1.963 178.248 176.600 -0.525 0.000 0.974 333 E CA 0.800 56.925 56.400 -0.457 0.000 0.808 333 E CB 0.046 29.440 29.700 -0.511 0.000 0.768 333 E HN 0.094 nan 8.360 nan 0.000 0.453 334 K N 0.093 120.093 120.400 -0.667 0.000 2.128 334 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 334 K C 1.248 177.643 176.600 -0.342 0.000 1.050 334 K CA 0.902 56.781 56.287 -0.680 0.000 0.966 334 K CB 0.079 32.064 32.500 -0.859 0.000 0.759 334 K HN 0.203 nan 8.250 nan 0.000 0.454 335 G N 0.931 109.567 108.800 -0.274 0.000 2.685 335 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.387 335 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.387 335 G C 0.219 175.061 174.900 -0.097 0.000 1.324 335 G CA -0.018 44.952 45.100 -0.218 0.000 0.878 335 G HN 0.191 nan 8.290 nan 0.000 0.527 336 H N 0.191 119.243 119.070 -0.030 0.000 2.268 336 H HA 0.032 4.588 4.556 -0.000 0.000 0.304 336 H C 2.434 177.767 175.328 0.009 0.000 1.064 336 H CA 1.860 57.901 56.048 -0.011 0.000 1.316 336 H CB -0.598 29.153 29.762 -0.019 0.000 1.386 336 H HN 0.726 nan 8.280 nan 0.000 0.496 337 E N -0.009 120.280 120.200 0.149 0.000 2.113 337 E HA -0.311 4.039 4.350 -0.000 0.000 0.210 337 E C 2.095 178.742 176.600 0.078 0.000 1.040 337 E CA 1.849 58.298 56.400 0.082 0.000 0.847 337 E CB -0.265 29.469 29.700 0.057 0.000 0.755 337 E HN 0.360 nan 8.360 nan 0.000 0.459 338 Y N 0.780 121.056 120.300 -0.040 0.000 2.049 338 Y HA -0.251 4.299 4.550 -0.000 0.000 0.277 338 Y C 2.113 177.998 175.900 -0.024 0.000 1.143 338 Y CA 2.214 60.275 58.100 -0.065 0.000 1.115 338 Y CB -0.480 37.892 38.460 -0.147 0.000 0.975 338 Y HN 0.044 nan 8.280 nan 0.000 0.487 339 I N 0.497 121.124 120.570 0.094 0.000 2.145 339 I HA -0.433 3.737 4.170 -0.000 0.000 0.244 339 I C 2.071 178.244 176.117 0.093 0.000 1.075 339 I CA 1.824 63.175 61.300 0.085 0.000 1.332 339 I CB -0.614 37.485 38.000 0.165 0.000 1.033 339 I HN 0.365 nan 8.210 nan 0.000 0.410 340 N N 0.768 119.505 118.700 0.063 0.000 2.244 340 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 340 N C 1.619 177.125 175.510 -0.006 0.000 1.016 340 N CA 1.237 54.310 53.050 0.038 0.000 0.866 340 N CB -0.541 37.946 38.487 -0.000 0.000 0.980 340 N HN 0.368 nan 8.380 nan 0.000 0.430 341 N N 0.857 119.516 118.700 -0.069 0.000 2.106 341 N HA 0.016 4.756 4.740 -0.000 0.000 0.188 341 N C 1.623 177.023 175.510 -0.182 0.000 1.029 341 N CA 0.526 53.507 53.050 -0.114 0.000 0.848 341 N CB -0.052 38.355 38.487 -0.134 0.000 1.007 341 N HN 0.093 nan 8.380 nan 0.000 0.423 342 I N 0.709 121.097 120.570 -0.303 0.000 2.315 342 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 342 I C 0.744 176.601 176.117 -0.433 0.000 1.125 342 I CA 1.372 62.423 61.300 -0.414 0.000 1.392 342 I CB -1.103 36.570 38.000 -0.545 0.000 1.065 342 I HN 0.320 nan 8.210 nan 0.000 0.424 343 H N 0.000 118.978 119.070 -0.153 0.000 2.539 343 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 343 H CA 0.000 55.972 56.048 -0.127 0.000 1.023 343 H CB 0.000 29.695 29.762 -0.111 0.000 1.292 343 H HN 0.000 nan 8.280 nan 0.000 0.496