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 1r77_1_B DATA FIRST_RESID 260 DATA SEQUENCE DYKDDDDKVK LYKTNKYGTL YKSESASFTA NTDIITRLTG PFRSMPQSGV DATA SEQUENCE LRKGLTIKYD EVMKQDGHVW VGYNTNSGKR VYLPVRTWNE STGELGPLWG DATA SEQUENCE TIK 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 260 D HA 0.000 nan 4.640 nan 0.000 0.175 260 D C 0.000 176.339 176.300 0.066 0.000 2.045 260 D CA 0.000 54.025 54.000 0.042 0.000 0.868 260 D CB 0.000 40.816 40.800 0.027 0.000 0.688 261 Y N 3.217 123.500 120.300 -0.027 0.000 2.537 261 Y HA 0.152 4.702 4.550 -0.000 0.000 0.339 261 Y C 1.565 177.461 175.900 -0.007 0.000 1.066 261 Y CA 0.704 58.792 58.100 -0.021 0.000 1.357 261 Y CB 0.713 39.168 38.460 -0.010 0.000 1.175 261 Y HN 0.333 nan 8.280 nan 0.000 0.525 262 K N 2.345 122.570 120.400 -0.292 0.000 2.355 262 K HA 0.107 4.427 4.320 0.000 0.000 0.198 262 K C -0.127 176.349 176.600 -0.208 0.000 1.039 262 K CA -0.138 56.042 56.287 -0.178 0.000 1.075 262 K CB 0.399 32.820 32.500 -0.131 0.000 0.870 262 K HN 0.446 nan 8.250 nan 0.000 0.540 263 D N 2.224 122.364 120.400 -0.433 0.000 2.348 263 D HA -0.003 4.637 4.640 0.000 0.000 0.253 263 D C -0.566 175.736 176.300 0.002 0.000 1.161 263 D CA 0.106 53.978 54.000 -0.214 0.000 0.876 263 D CB 1.057 41.705 40.800 -0.254 0.000 1.160 263 D HN 0.116 nan 8.370 nan 0.000 0.459 264 D N 3.251 123.666 120.400 0.025 0.000 2.427 264 D HA -0.029 4.611 4.640 0.000 0.000 0.224 264 D C 0.854 177.200 176.300 0.076 0.000 1.157 264 D CA -0.184 53.851 54.000 0.059 0.000 0.828 264 D CB 0.482 41.306 40.800 0.039 0.000 0.974 264 D HN 0.490 nan 8.370 nan 0.000 0.498 265 D N 1.673 122.128 120.400 0.092 0.000 2.182 265 D HA -0.187 4.453 4.640 0.000 0.000 0.201 265 D C 1.384 177.811 176.300 0.212 0.000 0.986 265 D CA 1.086 55.176 54.000 0.150 0.000 0.847 265 D CB 0.162 41.085 40.800 0.204 0.000 0.942 265 D HN 0.199 nan 8.370 nan 0.000 0.467 266 D N -0.801 119.671 120.400 0.120 0.000 2.378 266 D HA -0.110 4.530 4.640 0.000 0.000 0.227 266 D C 1.255 177.629 176.300 0.123 0.000 1.012 266 D CA 0.509 54.602 54.000 0.155 0.000 0.905 266 D CB -0.107 40.665 40.800 -0.046 0.000 0.895 266 D HN 0.084 nan 8.370 nan 0.000 0.532 267 K N 0.116 120.572 120.400 0.095 0.000 2.361 267 K HA 0.082 4.402 4.320 0.000 0.000 0.196 267 K C 1.728 178.366 176.600 0.063 0.000 1.039 267 K CA 0.724 57.051 56.287 0.066 0.000 1.001 267 K CB 0.847 33.378 32.500 0.052 0.000 0.795 267 K HN 0.385 nan 8.250 nan 0.000 0.495 268 V N -2.655 117.307 119.914 0.079 0.000 3.562 268 V HA 0.298 4.418 4.120 0.000 0.000 0.270 268 V C 0.125 176.252 176.094 0.056 0.000 1.418 268 V CA -0.251 62.084 62.300 0.059 0.000 1.033 268 V CB 0.322 32.175 31.823 0.050 0.000 0.820 268 V HN -0.159 nan 8.190 nan 0.000 0.441 269 K N 1.612 122.068 120.400 0.093 0.000 2.270 269 K HA 0.604 4.924 4.320 0.000 0.000 0.255 269 K C -1.173 175.451 176.600 0.040 0.000 0.936 269 K CA -0.832 55.472 56.287 0.029 0.000 0.809 269 K CB 2.860 35.346 32.500 -0.024 0.000 1.131 269 K HN 0.242 nan 8.250 nan 0.000 0.427 270 L N 3.505 124.695 121.223 -0.055 0.000 2.369 270 L HA 0.201 4.541 4.340 0.000 0.000 0.279 270 L C -1.221 175.559 176.870 -0.151 0.000 1.108 270 L CA 0.252 55.063 54.840 -0.047 0.000 0.852 270 L CB -0.268 41.752 42.059 -0.066 0.000 1.169 270 L HN 0.364 nan 8.230 nan 0.000 0.452 271 Y N 4.719 124.951 120.300 -0.113 0.000 2.377 271 Y HA 0.546 5.097 4.550 0.000 0.000 0.339 271 Y C 0.176 175.925 175.900 -0.251 0.000 1.011 271 Y CA -0.514 57.479 58.100 -0.178 0.000 1.093 271 Y CB 1.582 39.970 38.460 -0.119 0.000 1.201 271 Y HN 0.521 nan 8.280 nan 0.000 0.455 272 K N 1.007 121.202 120.400 -0.342 0.000 2.306 272 K HA 0.770 5.090 4.320 0.000 0.000 0.236 272 K C -1.009 175.409 176.600 -0.305 0.000 1.013 272 K CA -0.984 55.047 56.287 -0.428 0.000 0.857 272 K CB 2.008 34.058 32.500 -0.750 0.000 1.214 272 K HN 0.527 nan 8.250 nan 0.000 0.449 273 T N 1.130 115.663 114.554 -0.034 0.000 2.906 273 T HA 0.320 4.670 4.350 0.000 0.000 0.295 273 T C -0.917 173.932 174.700 0.249 0.000 1.061 273 T CA -1.030 61.166 62.100 0.160 0.000 1.000 273 T CB 1.255 70.172 68.868 0.082 0.000 1.103 273 T HN 0.787 nan 8.240 nan 0.000 0.486 274 N N 0.282 119.140 118.700 0.264 0.000 2.815 274 N HA 0.331 5.071 4.740 0.000 0.000 0.315 274 N C 0.879 176.398 175.510 0.016 0.000 1.320 274 N CA -1.175 51.965 53.050 0.150 0.000 0.846 274 N CB 0.599 39.176 38.487 0.150 0.000 1.344 274 N HN 0.619 nan 8.380 nan 0.000 0.593 275 K N -1.258 119.046 120.400 -0.160 0.000 2.281 275 K HA -0.157 4.163 4.320 0.000 0.000 0.203 275 K C 0.188 176.596 176.600 -0.320 0.000 1.046 275 K CA 1.438 57.543 56.287 -0.304 0.000 0.938 275 K CB -0.554 31.648 32.500 -0.496 0.000 0.737 275 K HN 0.515 nan 8.250 nan 0.000 0.458 276 Y N 0.517 120.851 120.300 0.056 0.000 2.466 276 Y HA 0.268 4.818 4.550 0.000 0.000 0.272 276 Y C 1.522 177.508 175.900 0.143 0.000 1.169 276 Y CA 0.021 58.173 58.100 0.087 0.000 1.285 276 Y CB 0.459 38.988 38.460 0.114 0.000 1.078 276 Y HN 0.351 nan 8.280 nan 0.000 0.523 277 G N 0.060 108.980 108.800 0.200 0.000 2.162 277 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 277 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 277 G C 0.233 175.244 174.900 0.185 0.000 0.976 277 G CA 0.375 45.577 45.100 0.171 0.000 0.655 277 G HN 0.283 nan 8.290 nan 0.000 0.533 278 T N 1.185 115.864 114.554 0.209 0.000 2.851 278 T HA 0.517 4.867 4.350 0.000 0.000 0.298 278 T C 0.668 175.499 174.700 0.218 0.000 0.977 278 T CA 0.006 62.191 62.100 0.140 0.000 1.126 278 T CB 1.349 70.250 68.868 0.054 0.000 0.916 278 T HN 0.307 nan 8.240 nan 0.000 0.529 279 L N 4.896 126.210 121.223 0.151 0.000 2.276 279 L HA 0.530 4.870 4.340 0.000 0.000 0.286 279 L C -0.611 176.447 176.870 0.313 0.000 1.061 279 L CA -0.802 54.151 54.840 0.188 0.000 0.807 279 L CB 0.358 42.432 42.059 0.025 0.000 1.177 279 L HN 0.721 nan 8.230 nan 0.000 0.429 280 Y N 1.693 122.081 120.300 0.147 0.000 2.544 280 Y HA 0.732 5.282 4.550 0.000 0.000 0.342 280 Y C -1.130 174.726 175.900 -0.073 0.000 1.062 280 Y CA -1.762 56.365 58.100 0.046 0.000 1.023 280 Y CB 1.209 39.682 38.460 0.022 0.000 1.308 280 Y HN 0.509 nan 8.280 nan 0.000 0.457 281 K N 0.678 120.986 120.400 -0.152 0.000 2.477 281 K HA 0.700 5.020 4.320 0.000 0.000 0.255 281 K C -1.315 175.229 176.600 -0.093 0.000 0.952 281 K CA -1.056 55.029 56.287 -0.338 0.000 0.826 281 K CB 2.309 34.347 32.500 -0.769 0.000 1.331 281 K HN 0.652 nan 8.250 nan 0.000 0.437 282 S N 0.980 116.634 115.700 -0.076 0.000 2.439 282 S HA 0.122 4.592 4.470 0.000 0.000 0.282 282 S C -0.952 173.644 174.600 -0.007 0.000 1.170 282 S CA -0.314 57.889 58.200 0.005 0.000 1.054 282 S CB -0.031 63.173 63.200 0.007 0.000 0.956 282 S HN 0.651 nan 8.310 nan 0.000 0.490 283 E N 3.462 123.694 120.200 0.053 0.000 2.311 283 E HA 0.387 4.737 4.350 0.000 0.000 0.281 283 E C -1.696 174.928 176.600 0.040 0.000 0.905 283 E CA -0.508 55.928 56.400 0.060 0.000 0.778 283 E CB 1.512 31.281 29.700 0.115 0.000 1.240 283 E HN 0.487 nan 8.360 nan 0.000 0.410 284 S N 1.826 117.469 115.700 -0.096 0.000 2.498 284 S HA 0.905 5.375 4.470 0.000 0.000 0.317 284 S C -0.945 173.422 174.600 -0.388 0.000 1.090 284 S CA -0.122 57.915 58.200 -0.271 0.000 1.089 284 S CB 1.466 64.579 63.200 -0.146 0.000 0.997 284 S HN 0.697 nan 8.310 nan 0.000 0.470 285 A N 2.445 124.800 122.820 -0.775 0.000 2.506 285 A HA 0.858 5.178 4.320 0.000 0.000 0.305 285 A C -1.129 176.134 177.584 -0.536 0.000 1.166 285 A CA -0.771 50.958 52.037 -0.514 0.000 0.638 285 A CB 0.771 19.600 19.000 -0.284 0.000 1.336 285 A HN 0.550 nan 8.150 nan 0.000 0.493 286 S N -0.245 115.355 115.700 -0.166 0.000 2.472 286 S HA 0.715 5.185 4.470 0.000 0.000 0.303 286 S C -1.296 173.433 174.600 0.214 0.000 1.099 286 S CA -0.176 58.021 58.200 -0.006 0.000 1.077 286 S CB 0.953 64.137 63.200 -0.027 0.000 1.031 286 S HN 0.831 nan 8.310 nan 0.000 0.487 287 F N 2.342 122.371 119.950 0.131 0.000 2.493 287 F HA 0.534 5.061 4.527 0.000 0.000 0.329 287 F C -0.398 175.419 175.800 0.029 0.000 1.126 287 F CA -0.260 57.813 58.000 0.122 0.000 0.937 287 F CB 1.436 40.517 39.000 0.135 0.000 1.146 287 F HN 0.404 nan 8.300 nan 0.000 0.442 288 T N 6.127 120.209 114.554 -0.786 0.000 2.791 288 T HA 0.666 5.016 4.350 0.000 0.000 0.288 288 T C -0.165 173.991 174.700 -0.907 0.000 0.999 288 T CA -0.457 61.288 62.100 -0.593 0.000 0.952 288 T CB 1.029 69.713 68.868 -0.307 0.000 0.938 288 T HN 0.812 nan 8.240 nan 0.000 0.444 289 A N 2.934 125.413 122.820 -0.568 0.000 2.425 289 A HA 0.349 4.669 4.320 0.000 0.000 0.249 289 A C 0.980 178.490 177.584 -0.123 0.000 1.084 289 A CA -0.598 51.293 52.037 -0.244 0.000 0.781 289 A CB -0.101 18.967 19.000 0.113 0.000 1.019 289 A HN 1.018 nan 8.150 nan 0.000 0.490 290 N N 0.406 119.093 118.700 -0.020 0.000 2.275 290 N HA 0.213 4.953 4.740 0.000 0.000 0.236 290 N C -0.112 175.402 175.510 0.006 0.000 1.154 290 N CA 0.252 53.296 53.050 -0.009 0.000 0.866 290 N CB 0.665 39.158 38.487 0.010 0.000 1.093 290 N HN 0.573 nan 8.380 nan 0.000 0.515 291 T N -0.622 113.940 114.554 0.014 0.000 2.700 291 T HA 0.080 4.430 4.350 0.000 0.000 0.307 291 T C -2.234 172.462 174.700 -0.006 0.000 1.580 291 T CA -0.659 61.427 62.100 -0.023 0.000 0.992 291 T CB 1.356 70.168 68.868 -0.093 0.000 1.577 291 T HN 0.020 nan 8.240 nan 0.000 0.496 292 D N 2.541 122.921 120.400 -0.033 0.000 2.365 292 D HA 0.393 5.033 4.640 0.000 0.000 0.237 292 D C -0.112 176.172 176.300 -0.027 0.000 1.190 292 D CA 0.146 54.139 54.000 -0.012 0.000 0.867 292 D CB 0.363 41.152 40.800 -0.018 0.000 1.050 292 D HN 0.425 nan 8.370 nan 0.000 0.491 293 I N 2.605 123.192 120.570 0.029 0.000 2.359 293 I HA 0.282 4.452 4.170 0.000 0.000 0.294 293 I C 0.686 176.836 176.117 0.054 0.000 0.987 293 I CA -0.867 60.451 61.300 0.030 0.000 1.225 293 I CB 1.507 39.587 38.000 0.133 0.000 1.366 293 I HN 0.069 nan 8.210 nan 0.000 0.466 294 I N 5.662 126.247 120.570 0.025 0.000 2.396 294 I HA 0.097 4.267 4.170 0.000 0.000 0.289 294 I C 0.782 176.967 176.117 0.113 0.000 1.056 294 I CA -0.019 61.315 61.300 0.057 0.000 1.365 294 I CB 0.736 38.756 38.000 0.033 0.000 1.407 294 I HN 0.652 nan 8.210 nan 0.000 0.509 295 T N 4.628 119.268 114.554 0.143 0.000 2.934 295 T HA 0.592 4.942 4.350 0.000 0.000 0.283 295 T C 0.017 174.839 174.700 0.204 0.000 1.005 295 T CA -1.050 61.171 62.100 0.200 0.000 1.041 295 T CB 1.739 70.713 68.868 0.177 0.000 1.042 295 T HN 0.363 nan 8.240 nan 0.000 0.505 296 R N 0.778 121.440 120.500 0.269 0.000 2.803 296 R HA 0.598 4.938 4.340 0.000 0.000 0.276 296 R C -0.569 175.853 176.300 0.204 0.000 0.978 296 R CA -0.905 55.326 56.100 0.218 0.000 0.939 296 R CB 1.759 32.200 30.300 0.234 0.000 1.179 296 R HN 0.671 nan 8.270 nan 0.000 0.472 297 L N 0.653 121.953 121.223 0.128 0.000 2.387 297 L HA 0.327 4.667 4.340 0.000 0.000 0.266 297 L C 0.899 177.821 176.870 0.087 0.000 1.059 297 L CA -0.127 54.786 54.840 0.122 0.000 0.801 297 L CB 1.144 43.232 42.059 0.048 0.000 1.223 297 L HN 0.807 nan 8.230 nan 0.000 0.456 298 T N -0.389 114.235 114.554 0.118 0.000 12.481 298 T HA -0.222 4.128 4.350 0.000 0.000 0.418 298 T C 0.251 174.711 174.700 -0.400 0.000 1.450 298 T CA 1.363 63.439 62.100 -0.040 0.000 2.393 298 T CB -1.286 67.512 68.868 -0.117 0.000 2.837 298 T HN 1.055 nan 8.240 nan 0.000 0.792 299 G N 0.810 109.211 108.800 -0.666 0.000 2.649 299 G HA2 0.607 4.567 3.960 0.000 0.000 0.290 299 G HA3 0.607 4.567 3.960 0.000 0.000 0.290 299 G C -3.291 170.962 174.900 -1.078 0.000 1.426 299 G CA -0.615 43.818 45.100 -1.111 0.000 0.794 299 G HN 0.180 nan 8.290 nan 0.000 0.483 300 P HA 0.323 nan 4.420 nan 0.000 0.230 300 P C -1.299 174.827 177.300 -1.957 0.000 1.791 300 P CA 0.095 61.972 63.100 -2.037 0.000 1.020 300 P CB -0.747 29.833 31.700 -1.867 0.000 1.977 301 F N -0.085 119.315 119.950 -0.917 0.000 2.561 301 F HA 0.422 4.949 4.527 -0.000 0.000 0.313 301 F C 1.650 177.454 175.800 0.005 0.000 1.126 301 F CA -0.914 56.917 58.000 -0.281 0.000 0.918 301 F CB 1.930 40.792 39.000 -0.231 0.000 1.199 301 F HN -0.194 nan 8.300 nan 0.000 0.444 302 R N 0.096 120.841 120.500 0.407 0.000 2.237 302 R HA -0.089 4.251 4.340 0.000 0.000 0.219 302 R C 1.825 178.245 176.300 0.200 0.000 1.080 302 R CA 1.343 57.639 56.100 0.328 0.000 0.995 302 R CB -0.116 30.340 30.300 0.261 0.000 0.875 302 R HN 0.684 nan 8.270 nan 0.000 0.462 303 S N -0.510 115.300 115.700 0.183 0.000 2.522 303 S HA 0.067 4.537 4.470 0.000 0.000 0.227 303 S C 1.003 175.622 174.600 0.031 0.000 0.986 303 S CA 0.168 58.419 58.200 0.085 0.000 0.929 303 S CB 0.108 63.334 63.200 0.043 0.000 0.769 303 S HN 0.012 nan 8.310 nan 0.000 0.529 304 M N 2.216 121.843 119.600 0.046 0.000 2.198 304 M HA 0.378 4.858 4.480 0.000 0.000 0.315 304 M C -2.556 173.758 176.300 0.022 0.000 1.134 304 M CA -2.291 53.005 55.300 -0.007 0.000 1.171 304 M CB -0.801 31.784 32.600 -0.025 0.000 1.413 304 M HN -0.091 nan 8.290 nan 0.000 0.467 305 P HA 0.023 nan 4.420 nan 0.000 0.265 305 P C -0.672 176.655 177.300 0.045 0.000 1.193 305 P CA -0.007 63.104 63.100 0.019 0.000 0.765 305 P CB 0.302 32.004 31.700 0.004 0.000 0.823 306 Q N 2.166 121.996 119.800 0.050 0.000 2.337 306 Q HA 0.084 4.424 4.340 0.000 0.000 0.270 306 Q C 0.923 176.956 176.000 0.055 0.000 1.002 306 Q CA 0.146 55.988 55.803 0.065 0.000 0.888 306 Q CB 0.555 29.327 28.738 0.056 0.000 1.222 306 Q HN 0.382 nan 8.270 nan 0.000 0.400 307 S N 2.249 117.990 115.700 0.068 0.000 2.427 307 S HA 0.366 4.836 4.470 0.000 0.000 0.224 307 S C 0.502 175.130 174.600 0.047 0.000 1.047 307 S CA 0.869 59.098 58.200 0.049 0.000 0.953 307 S CB 0.163 63.389 63.200 0.043 0.000 0.824 307 S HN 0.919 nan 8.310 nan 0.000 0.502 308 G N -0.314 108.524 108.800 0.064 0.000 2.441 308 G HA2 0.401 4.361 3.960 0.000 0.000 0.225 308 G HA3 0.401 4.361 3.960 0.000 0.000 0.225 308 G C -1.879 173.065 174.900 0.073 0.000 1.200 308 G CA 0.073 45.209 45.100 0.061 0.000 0.947 308 G HN 0.518 nan 8.290 nan 0.000 0.484 309 V N 0.558 120.518 119.914 0.076 0.000 2.668 309 V HA 0.570 4.690 4.120 0.000 0.000 0.304 309 V C -1.050 175.102 176.094 0.096 0.000 1.071 309 V CA -0.541 61.805 62.300 0.076 0.000 0.894 309 V CB 1.685 33.536 31.823 0.048 0.000 1.008 309 V HN 0.845 nan 8.190 nan 0.000 0.425 310 L N 5.394 126.689 121.223 0.120 0.000 2.261 310 L HA 0.619 4.959 4.340 0.000 0.000 0.289 310 L C 0.362 177.287 176.870 0.092 0.000 1.059 310 L CA 0.035 54.955 54.840 0.133 0.000 0.816 310 L CB 0.622 42.794 42.059 0.188 0.000 1.191 310 L HN 0.575 nan 8.230 nan 0.000 0.431 311 R N 3.143 123.681 120.500 0.064 0.000 2.694 311 R HA 0.139 4.480 4.340 0.000 0.000 0.268 311 R C -0.180 176.136 176.300 0.027 0.000 1.061 311 R CA -0.038 56.084 56.100 0.037 0.000 1.133 311 R CB 0.217 30.533 30.300 0.026 0.000 1.020 311 R HN 0.566 nan 8.270 nan 0.000 0.475 312 K N 0.877 121.283 120.400 0.011 0.000 2.484 312 K HA 0.084 4.404 4.320 0.000 0.000 0.280 312 K C 0.644 177.233 176.600 -0.017 0.000 1.013 312 K CA 1.276 57.561 56.287 -0.004 0.000 1.029 312 K CB 0.107 32.600 32.500 -0.012 0.000 0.902 312 K HN 0.715 nan 8.250 nan 0.000 0.481 313 G N 3.079 111.856 108.800 -0.039 0.000 2.217 313 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 313 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 313 G C 0.016 174.885 174.900 -0.051 0.000 0.990 313 G CA 0.124 45.195 45.100 -0.049 0.000 0.627 313 G HN 0.500 nan 8.290 nan 0.000 0.522 314 L N 1.448 122.648 121.223 -0.037 0.000 2.375 314 L HA 0.585 4.925 4.340 0.000 0.000 0.271 314 L C 0.458 177.294 176.870 -0.057 0.000 1.107 314 L CA -0.288 54.534 54.840 -0.029 0.000 0.806 314 L CB 1.426 43.487 42.059 0.003 0.000 1.146 314 L HN 0.099 nan 8.230 nan 0.000 0.447 315 T N 3.198 117.720 114.554 -0.053 0.000 2.823 315 T HA 0.694 5.044 4.350 0.000 0.000 0.279 315 T C -0.410 174.254 174.700 -0.060 0.000 0.998 315 T CA -0.343 61.718 62.100 -0.064 0.000 0.994 315 T CB 1.665 70.497 68.868 -0.060 0.000 0.960 315 T HN 0.416 nan 8.240 nan 0.000 0.448 316 I N -0.721 119.809 120.570 -0.068 0.000 2.934 316 I HA 0.684 4.854 4.170 0.000 0.000 0.306 316 I C -1.030 175.043 176.117 -0.073 0.000 1.110 316 I CA -1.165 60.030 61.300 -0.176 0.000 1.019 316 I CB 1.778 39.400 38.000 -0.630 0.000 1.227 316 I HN 0.310 nan 8.210 nan 0.000 0.434 317 K N 3.624 123.982 120.400 -0.070 0.000 2.293 317 K HA 0.483 4.803 4.320 0.000 0.000 0.267 317 K C -1.476 175.143 176.600 0.031 0.000 1.010 317 K CA -0.611 55.647 56.287 -0.048 0.000 0.875 317 K CB 1.286 33.756 32.500 -0.051 0.000 1.106 317 K HN 0.700 nan 8.250 nan 0.000 0.450 318 Y N -0.163 120.152 120.300 0.025 0.000 2.534 318 Y HA 0.444 4.995 4.550 0.000 0.000 0.329 318 Y C 0.279 176.209 175.900 0.051 0.000 1.154 318 Y CA -1.023 57.120 58.100 0.071 0.000 1.192 318 Y CB 0.904 39.400 38.460 0.060 0.000 1.275 318 Y HN 0.600 nan 8.280 nan 0.000 0.491 319 D N -1.988 118.556 120.400 0.240 0.000 2.525 319 D HA 0.168 4.808 4.640 0.000 0.000 0.231 319 D C -0.512 175.898 176.300 0.184 0.000 1.216 319 D CA -0.140 53.935 54.000 0.124 0.000 0.813 319 D CB 0.328 41.167 40.800 0.064 0.000 1.108 319 D HN 0.682 nan 8.370 nan 0.000 0.524 320 E N 0.258 120.623 120.200 0.275 0.000 2.321 320 E HA 0.507 4.857 4.350 0.000 0.000 0.278 320 E C -1.783 174.911 176.600 0.155 0.000 0.902 320 E CA -0.882 55.633 56.400 0.192 0.000 0.758 320 E CB 2.694 32.482 29.700 0.145 0.000 1.213 320 E HN -0.131 nan 8.360 nan 0.000 0.426 321 V N 4.812 124.784 119.914 0.096 0.000 2.540 321 V HA 0.519 4.639 4.120 0.000 0.000 0.302 321 V C -0.333 175.796 176.094 0.059 0.000 1.035 321 V CA -0.464 61.842 62.300 0.010 0.000 0.873 321 V CB 1.573 33.374 31.823 -0.036 0.000 0.992 321 V HN 0.735 nan 8.190 nan 0.000 0.428 322 M N 4.268 123.911 119.600 0.072 0.000 2.591 322 M HA 0.602 5.082 4.480 0.000 0.000 0.306 322 M C -0.828 175.472 176.300 0.000 0.000 1.190 322 M CA -0.565 54.779 55.300 0.073 0.000 0.889 322 M CB 2.823 35.437 32.600 0.023 0.000 1.728 322 M HN 0.343 nan 8.290 nan 0.000 0.458 323 K N 2.219 122.522 120.400 -0.162 0.000 2.483 323 K HA 0.616 4.936 4.320 0.000 0.000 0.256 323 K C -1.234 175.193 176.600 -0.289 0.000 0.961 323 K CA -0.633 55.300 56.287 -0.589 0.000 0.873 323 K CB 1.850 33.508 32.500 -1.403 0.000 1.107 323 K HN 0.505 nan 8.250 nan 0.000 0.432 324 Q N 1.442 121.310 119.800 0.114 0.000 2.647 324 Q HA 0.125 4.465 4.340 0.000 0.000 0.283 324 Q C -1.637 174.590 176.000 0.378 0.000 0.943 324 Q CA -0.354 55.545 55.803 0.160 0.000 0.813 324 Q CB 1.265 29.759 28.738 -0.407 0.000 1.477 324 Q HN 0.498 nan 8.270 nan 0.000 0.393 325 D N 1.916 122.472 120.400 0.260 0.000 2.686 325 D HA -0.159 4.481 4.640 0.000 0.000 0.235 325 D C 0.634 177.259 176.300 0.541 0.000 1.160 325 D CA 2.878 57.096 54.000 0.362 0.000 0.645 325 D CB -1.179 39.807 40.800 0.309 0.000 1.039 325 D HN 1.392 nan 8.370 nan 0.000 0.423 326 G N -0.299 108.753 108.800 0.420 0.000 2.168 326 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 326 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 326 G C 0.187 175.101 174.900 0.024 0.000 0.997 326 G CA 0.952 46.166 45.100 0.190 0.000 0.708 326 G HN 0.818 nan 8.290 nan 0.000 0.520 327 H N -2.660 116.671 119.070 0.435 0.000 2.990 327 H HA 0.642 5.198 4.556 0.000 0.000 0.343 327 H C -0.531 174.824 175.328 0.044 0.000 1.270 327 H CA -0.561 55.536 56.048 0.082 0.000 1.118 327 H CB 1.712 31.219 29.762 -0.425 0.000 1.861 327 H HN 0.228 nan 8.280 nan 0.000 0.544 328 V N 1.477 121.322 119.914 -0.115 0.000 2.472 328 V HA 0.320 4.440 4.120 0.000 0.000 0.290 328 V C -0.959 174.994 176.094 -0.235 0.000 1.037 328 V CA -0.476 61.727 62.300 -0.161 0.000 0.908 328 V CB 0.621 32.296 31.823 -0.248 0.000 0.985 328 V HN 0.587 nan 8.190 nan 0.000 0.454 329 W N 2.982 124.167 121.300 -0.192 0.000 2.882 329 W HA 0.784 5.444 4.660 -0.000 0.000 0.345 329 W C -0.512 175.874 176.519 -0.222 0.000 1.125 329 W CA -0.950 56.293 57.345 -0.169 0.000 1.167 329 W CB 1.706 31.130 29.460 -0.059 0.000 1.431 329 W HN 0.501 nan 8.180 nan 0.000 0.543 330 V N -0.079 119.835 119.914 -0.001 0.000 2.735 330 V HA 1.031 5.151 4.120 0.000 0.000 0.310 330 V C -0.248 175.884 176.094 0.062 0.000 1.061 330 V CA -1.062 61.140 62.300 -0.163 0.000 0.913 330 V CB 1.252 32.666 31.823 -0.682 0.000 1.005 330 V HN 0.785 nan 8.190 nan 0.000 0.428 331 G N 3.079 111.925 108.800 0.077 0.000 2.415 331 G HA2 0.754 4.714 3.960 0.000 0.000 0.327 331 G HA3 0.754 4.714 3.960 0.000 0.000 0.327 331 G C -1.249 173.723 174.900 0.120 0.000 1.182 331 G CA -0.590 44.475 45.100 -0.059 0.000 0.924 331 G HN 1.575 nan 8.290 nan 0.000 0.470 332 Y N -0.296 119.926 120.300 -0.130 0.000 2.705 332 Y HA 0.702 5.252 4.550 -0.000 0.000 0.332 332 Y C -1.137 174.717 175.900 -0.077 0.000 1.221 332 Y CA -1.672 56.407 58.100 -0.036 0.000 1.059 332 Y CB 1.152 39.645 38.460 0.055 0.000 1.298 332 Y HN 0.412 nan 8.280 nan 0.000 0.459 333 N N 0.583 119.304 118.700 0.034 0.000 2.321 333 N HA 0.497 5.237 4.740 0.000 0.000 0.299 333 N C -0.651 174.892 175.510 0.056 0.000 1.048 333 N CA -0.591 52.410 53.050 -0.083 0.000 0.836 333 N CB 2.009 40.485 38.487 -0.019 0.000 1.269 333 N HN 0.870 nan 8.380 nan 0.000 0.486 334 T N -1.303 113.222 114.554 -0.048 0.000 2.729 334 T HA 0.095 4.445 4.350 0.000 0.000 0.298 334 T C 1.143 175.883 174.700 0.067 0.000 1.013 334 T CA -0.228 61.915 62.100 0.072 0.000 0.957 334 T CB 0.454 69.329 68.868 0.013 0.000 1.130 334 T HN 0.462 nan 8.240 nan 0.000 0.526 335 N N 0.274 119.017 118.700 0.071 0.000 2.205 335 N HA -0.148 4.592 4.740 0.000 0.000 0.186 335 N C 1.841 177.368 175.510 0.028 0.000 1.015 335 N CA 1.679 54.759 53.050 0.049 0.000 0.862 335 N CB -0.425 38.089 38.487 0.046 0.000 0.986 335 N HN 0.700 nan 8.380 nan 0.000 0.429 336 S N -2.115 113.597 115.700 0.019 0.000 2.593 336 S HA 0.263 4.733 4.470 0.000 0.000 0.217 336 S C 1.453 176.052 174.600 -0.002 0.000 0.966 336 S CA 0.402 58.607 58.200 0.007 0.000 0.914 336 S CB -0.079 63.124 63.200 0.004 0.000 0.776 336 S HN 0.511 nan 8.310 nan 0.000 0.523 337 G N 1.268 110.065 108.800 -0.005 0.000 2.175 337 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 337 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 337 G C -0.051 174.824 174.900 -0.042 0.000 0.982 337 G CA 0.146 45.236 45.100 -0.016 0.000 0.641 337 G HN 0.738 nan 8.290 nan 0.000 0.527 338 K N 0.391 120.758 120.400 -0.056 0.000 2.412 338 K HA 0.419 4.739 4.320 0.000 0.000 0.281 338 K C 0.602 177.105 176.600 -0.160 0.000 1.027 338 K CA -0.598 55.639 56.287 -0.083 0.000 0.989 338 K CB 0.292 32.749 32.500 -0.072 0.000 0.935 338 K HN 0.154 nan 8.250 nan 0.000 0.475 339 R N 3.327 123.731 120.500 -0.160 0.000 2.234 339 R HA 0.228 4.568 4.340 0.000 0.000 0.324 339 R C -1.449 174.627 176.300 -0.374 0.000 1.054 339 R CA -0.287 55.650 56.100 -0.271 0.000 0.912 339 R CB 0.750 30.941 30.300 -0.181 0.000 1.030 339 R HN 0.358 nan 8.270 nan 0.000 0.455 340 V N 5.860 125.396 119.914 -0.629 0.000 2.769 340 V HA 0.425 4.545 4.120 0.000 0.000 0.312 340 V C -1.089 174.601 176.094 -0.674 0.000 1.061 340 V CA -0.800 61.162 62.300 -0.564 0.000 0.931 340 V CB 1.825 33.271 31.823 -0.629 0.000 1.010 340 V HN 0.636 nan 8.190 nan 0.000 0.433 341 Y N 3.993 124.278 120.300 -0.024 0.000 2.328 341 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 341 Y C -0.244 175.864 175.900 0.347 0.000 0.966 341 Y CA -0.596 57.572 58.100 0.113 0.000 1.136 341 Y CB 1.701 40.127 38.460 -0.056 0.000 1.170 341 Y HN 0.500 nan 8.280 nan 0.000 0.470 342 L N 7.708 129.195 121.223 0.439 0.000 2.298 342 L HA 0.652 4.992 4.340 0.000 0.000 0.284 342 L C -2.725 174.198 176.870 0.089 0.000 1.013 342 L CA -2.464 52.554 54.840 0.298 0.000 0.824 342 L CB 1.309 43.495 42.059 0.212 0.000 1.221 342 L HN 0.277 nan 8.230 nan 0.000 0.418 343 P HA 0.096 nan 4.420 nan 0.000 0.281 343 P C 0.173 177.246 177.300 -0.379 0.000 1.252 343 P CA -0.166 62.447 63.100 -0.813 0.000 0.778 343 P CB 1.612 32.598 31.700 -1.190 0.000 0.895 344 V N 0.779 120.323 119.914 -0.617 0.000 3.556 344 V HA 0.358 4.478 4.120 0.000 0.000 0.287 344 V C 0.531 175.961 176.094 -1.108 0.000 1.422 344 V CA 0.171 62.096 62.300 -0.625 0.000 1.038 344 V CB -0.619 30.739 31.823 -0.774 0.000 0.850 344 V HN 0.720 nan 8.190 nan 0.000 0.437 345 R N -0.266 119.375 120.500 -1.433 0.000 2.828 345 R HA 0.357 4.697 4.340 0.000 0.000 0.280 345 R C -0.763 175.066 176.300 -0.785 0.000 1.020 345 R CA 0.054 55.273 56.100 -1.469 0.000 0.855 345 R CB 0.477 30.335 30.300 -0.736 0.000 1.278 345 R HN 0.236 nan 8.270 nan 0.000 0.495 346 T N -1.472 112.794 114.554 -0.481 0.000 2.899 346 T HA 0.481 4.831 4.350 0.000 0.000 0.295 346 T C -0.662 173.965 174.700 -0.123 0.000 1.033 346 T CA -0.403 61.494 62.100 -0.338 0.000 1.084 346 T CB 0.993 69.754 68.868 -0.178 0.000 0.979 346 T HN 0.588 nan 8.240 nan 0.000 0.532 347 W N 3.583 124.699 121.300 -0.308 0.000 2.756 347 W HA 0.419 5.079 4.660 0.000 0.000 0.333 347 W C -1.078 175.385 176.519 -0.093 0.000 1.025 347 W CA -1.168 56.089 57.345 -0.147 0.000 1.246 347 W CB 1.113 30.529 29.460 -0.072 0.000 1.358 347 W HN 0.757 nan 8.180 nan 0.000 0.444 348 N N 4.522 123.002 118.700 -0.367 0.000 2.405 348 N HA 0.002 4.742 4.740 0.000 0.000 0.260 348 N C 0.728 175.749 175.510 -0.814 0.000 1.152 348 N CA 0.547 53.332 53.050 -0.442 0.000 0.948 348 N CB 0.929 39.270 38.487 -0.244 0.000 1.111 348 N HN 0.749 nan 8.380 nan 0.000 0.485 349 E N 1.495 121.167 120.200 -0.879 0.000 2.338 349 E HA -0.075 4.275 4.350 0.000 0.000 0.197 349 E C 0.880 177.269 176.600 -0.352 0.000 1.007 349 E CA 0.760 56.569 56.400 -0.984 0.000 0.849 349 E CB 0.304 29.574 29.700 -0.717 0.000 0.774 349 E HN 0.558 nan 8.360 nan 0.000 0.506 350 S N -0.031 115.544 115.700 -0.207 0.000 2.404 350 S HA -0.073 4.397 4.470 0.000 0.000 0.223 350 S C 2.207 176.844 174.600 0.061 0.000 1.040 350 S CA 1.392 59.565 58.200 -0.044 0.000 0.957 350 S CB 0.144 63.303 63.200 -0.068 0.000 0.826 350 S HN 0.445 nan 8.310 nan 0.000 0.491 351 T N -2.410 112.101 114.554 -0.071 0.000 2.990 351 T HA 0.446 4.796 4.350 0.000 0.000 0.249 351 T C 1.543 175.970 174.700 -0.455 0.000 1.039 351 T CA 0.972 62.973 62.100 -0.165 0.000 1.036 351 T CB 0.393 69.176 68.868 -0.142 0.000 0.994 351 T HN 0.544 nan 8.240 nan 0.000 0.489 352 G N 1.497 110.048 108.800 -0.416 0.000 2.195 352 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 352 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 352 G C -0.114 174.726 174.900 -0.100 0.000 0.984 352 G CA 0.214 45.065 45.100 -0.414 0.000 0.633 352 G HN 0.887 nan 8.290 nan 0.000 0.525 353 E N 0.645 120.761 120.200 -0.140 0.000 2.465 353 E HA 0.341 4.691 4.350 0.000 0.000 0.260 353 E C 0.424 177.031 176.600 0.012 0.000 0.980 353 E CA -0.131 56.230 56.400 -0.064 0.000 0.927 353 E CB 0.096 29.749 29.700 -0.079 0.000 0.934 353 E HN 0.430 nan 8.360 nan 0.000 0.459 354 L N 4.041 125.279 121.223 0.025 0.000 2.309 354 L HA 0.462 4.802 4.340 0.000 0.000 0.282 354 L C 0.906 177.762 176.870 -0.022 0.000 1.036 354 L CA -0.811 54.044 54.840 0.026 0.000 0.806 354 L CB 1.618 43.685 42.059 0.014 0.000 1.220 354 L HN 0.651 nan 8.230 nan 0.000 0.429 355 G N 2.022 110.789 108.800 -0.054 0.000 2.588 355 G HA2 0.440 4.400 3.960 0.000 0.000 0.281 355 G HA3 0.440 4.400 3.960 0.000 0.000 0.281 355 G C -2.496 172.369 174.900 -0.058 0.000 1.236 355 G CA -0.984 44.093 45.100 -0.038 0.000 0.969 355 G HN 0.398 nan 8.290 nan 0.000 0.504 356 P HA 0.105 nan 4.420 nan 0.000 0.269 356 P C -0.339 176.930 177.300 -0.053 0.000 1.209 356 P CA -0.483 62.632 63.100 0.025 0.000 0.776 356 P CB 1.170 32.935 31.700 0.109 0.000 0.876 357 L N 3.997 125.206 121.223 -0.024 0.000 2.455 357 L HA 0.122 4.462 4.340 0.000 0.000 0.272 357 L C 0.200 177.179 176.870 0.181 0.000 1.174 357 L CA 0.148 54.971 54.840 -0.028 0.000 0.869 357 L CB -0.423 41.676 42.059 0.068 0.000 1.130 357 L HN 0.365 nan 8.230 nan 0.000 0.474 358 W N 6.852 128.258 121.300 0.175 0.000 3.043 358 W HA 0.536 5.196 4.660 0.000 0.000 0.435 358 W C 0.714 177.374 176.519 0.235 0.000 0.851 358 W CA 0.012 57.464 57.345 0.179 0.000 2.031 358 W CB -1.237 28.316 29.460 0.154 0.000 0.919 358 W HN 0.754 nan 8.180 nan 0.000 0.796 359 G N 0.212 109.184 108.800 0.286 0.000 2.398 359 G HA2 0.293 4.253 3.960 0.000 0.000 0.251 359 G HA3 0.293 4.253 3.960 0.000 0.000 0.251 359 G C -0.929 173.921 174.900 -0.083 0.000 1.277 359 G CA -0.259 44.789 45.100 -0.086 0.000 0.927 359 G HN 0.012 nan 8.290 nan 0.000 0.477 360 T N -1.612 112.774 114.554 -0.281 0.000 2.909 360 T HA 0.767 5.117 4.350 0.000 0.000 0.299 360 T C -0.760 173.908 174.700 -0.054 0.000 1.073 360 T CA -0.608 61.435 62.100 -0.094 0.000 0.999 360 T CB 2.041 70.858 68.868 -0.084 0.000 1.098 360 T HN 0.706 nan 8.240 nan 0.000 0.477 361 I N 2.064 122.685 120.570 0.086 0.000 2.474 361 I HA 0.593 4.763 4.170 0.000 0.000 0.294 361 I C -0.307 175.860 176.117 0.084 0.000 1.005 361 I CA -0.972 60.428 61.300 0.166 0.000 1.113 361 I CB 1.830 39.990 38.000 0.266 0.000 1.289 361 I HN 0.484 nan 8.210 nan 0.000 0.436 362 K N 0.000 120.438 120.400 0.063 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.298 56.287 0.019 0.000 0.838 362 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543