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 2cjr_1_E DATA FIRST_RESID 256 DATA SEQUENCE SKKPRQKRTA TKQYNVTQAF GRRGPEQTQG NFGDQDLIRQ GTDYKHWPQI DATA SEQUENCE AQFAPSASAF FGMSRIGMEV TPSGTWLTYH GAIKLDDKDP QFKDNVILLN DATA SEQUENCE KHIDAYKTFP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.544 174.600 -0.093 0.000 1.055 256 S CA 0.000 58.104 58.200 -0.160 0.000 1.107 256 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 257 K N 1.565 121.920 120.400 -0.073 0.000 2.365 257 K HA 0.347 4.667 4.320 -0.000 0.000 0.199 257 K C 0.769 177.351 176.600 -0.030 0.000 1.045 257 K CA 1.087 57.348 56.287 -0.043 0.000 0.962 257 K CB -0.795 31.682 32.500 -0.039 0.000 0.759 257 K HN 0.634 nan 8.250 nan 0.000 0.469 258 K N 1.583 121.959 120.400 -0.039 0.000 2.539 258 K HA -0.072 4.248 4.320 -0.000 0.000 0.271 258 K C -2.548 174.058 176.600 0.010 0.000 1.004 258 K CA -0.455 55.823 56.287 -0.014 0.000 1.117 258 K CB 0.188 32.676 32.500 -0.020 0.000 0.815 258 K HN 0.173 nan 8.250 nan 0.000 0.481 259 P HA 0.072 nan 4.420 nan 0.000 0.276 259 P C -0.089 177.253 177.300 0.069 0.000 1.235 259 P CA -0.437 62.683 63.100 0.033 0.000 0.772 259 P CB 1.359 33.075 31.700 0.027 0.000 0.871 260 R N 4.561 125.114 120.500 0.088 0.000 2.386 260 R HA -0.374 3.966 4.340 -0.000 0.000 0.194 260 R C 2.246 178.670 176.300 0.206 0.000 1.052 260 R CA 3.011 59.205 56.100 0.156 0.000 0.564 260 R CB -1.684 28.698 30.300 0.137 0.000 0.826 260 R HN 0.638 nan 8.270 nan 0.000 0.304 261 Q N 0.336 120.212 119.800 0.126 0.000 2.188 261 Q HA -0.295 4.045 4.340 -0.000 0.000 0.217 261 Q C 1.188 177.222 176.000 0.058 0.000 1.018 261 Q CA 2.854 58.683 55.803 0.044 0.000 0.910 261 Q CB -0.651 28.071 28.738 -0.028 0.000 0.979 261 Q HN 0.755 nan 8.270 nan 0.000 0.413 262 K N 0.165 120.614 120.400 0.083 0.000 2.446 262 K HA 0.332 4.652 4.320 -0.000 0.000 0.203 262 K C 0.113 176.789 176.600 0.127 0.000 1.027 262 K CA -0.246 56.088 56.287 0.078 0.000 1.166 262 K CB 0.306 32.835 32.500 0.047 0.000 0.869 262 K HN 0.027 nan 8.250 nan 0.000 0.504 263 R N 1.072 121.702 120.500 0.216 0.000 2.449 263 R HA 0.104 4.444 4.340 -0.000 0.000 0.296 263 R C -0.545 175.948 176.300 0.321 0.000 1.047 263 R CA 0.305 56.550 56.100 0.242 0.000 1.018 263 R CB 0.440 30.877 30.300 0.228 0.000 0.962 263 R HN 0.114 nan 8.270 nan 0.000 0.428 264 T N 3.177 117.849 114.554 0.196 0.000 3.005 264 T HA 0.246 4.596 4.350 -0.000 0.000 0.323 264 T C 0.279 175.054 174.700 0.125 0.000 1.131 264 T CA -0.581 61.615 62.100 0.159 0.000 0.977 264 T CB 0.882 69.800 68.868 0.082 0.000 1.055 264 T HN 0.688 nan 8.240 nan 0.000 0.562 265 A N 3.775 126.662 122.820 0.112 0.000 2.603 265 A HA 0.436 4.756 4.320 -0.000 0.000 0.235 265 A C 1.115 178.653 177.584 -0.076 0.000 1.035 265 A CA 0.381 52.387 52.037 -0.053 0.000 0.755 265 A CB -0.204 18.857 19.000 0.100 0.000 0.954 265 A HN 0.931 nan 8.150 nan 0.000 0.511 266 T N -1.120 113.393 114.554 -0.070 0.000 2.630 266 T HA 0.401 4.751 4.350 -0.000 0.000 0.300 266 T C 0.858 175.536 174.700 -0.037 0.000 1.261 266 T CA -0.081 61.989 62.100 -0.050 0.000 1.060 266 T CB 0.700 69.562 68.868 -0.009 0.000 1.670 266 T HN 0.373 nan 8.240 nan 0.000 0.473 267 K N 0.521 120.915 120.400 -0.011 0.000 2.062 267 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 267 K C 2.292 178.893 176.600 0.002 0.000 1.051 267 K CA 2.191 58.474 56.287 -0.007 0.000 0.941 267 K CB -0.549 31.954 32.500 0.005 0.000 0.719 267 K HN 0.763 nan 8.250 nan 0.000 0.440 268 Q N -1.251 118.563 119.800 0.024 0.000 2.084 268 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 268 Q C 0.300 176.362 176.000 0.103 0.000 0.978 268 Q CA 1.378 57.209 55.803 0.047 0.000 0.844 268 Q CB -0.396 28.367 28.738 0.042 0.000 0.898 268 Q HN 0.221 nan 8.270 nan 0.000 0.426 269 Y N 2.424 122.678 120.300 -0.077 0.000 2.488 269 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 269 Y C -1.079 174.739 175.900 -0.136 0.000 1.013 269 Y CA -2.191 55.845 58.100 -0.107 0.000 1.304 269 Y CB 0.326 38.717 38.460 -0.116 0.000 1.098 269 Y HN 0.234 nan 8.280 nan 0.000 0.498 270 N N 2.151 120.623 118.700 -0.379 0.000 2.413 270 N HA 0.098 4.838 4.740 -0.000 0.000 0.266 270 N C 0.784 176.028 175.510 -0.443 0.000 1.238 270 N CA -0.063 52.794 53.050 -0.323 0.000 0.972 270 N CB 0.648 39.031 38.487 -0.173 0.000 1.210 270 N HN 0.317 nan 8.380 nan 0.000 0.547 271 V N -0.181 119.598 119.914 -0.224 0.000 2.250 271 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 271 V C 2.521 178.519 176.094 -0.161 0.000 1.060 271 V CA 2.867 65.119 62.300 -0.081 0.000 1.030 271 V CB -1.326 30.530 31.823 0.055 0.000 0.643 271 V HN 0.956 nan 8.190 nan 0.000 0.445 272 T N -1.515 112.947 114.554 -0.153 0.000 2.867 272 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 272 T C 1.856 176.434 174.700 -0.204 0.000 1.057 272 T CA 1.881 63.910 62.100 -0.118 0.000 1.136 272 T CB -0.126 68.690 68.868 -0.087 0.000 0.874 272 T HN 0.615 nan 8.240 nan 0.000 0.466 273 Q N 0.179 119.770 119.800 -0.349 0.000 1.993 273 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 273 Q C 2.734 178.376 176.000 -0.597 0.000 0.984 273 Q CA 1.728 57.252 55.803 -0.464 0.000 0.837 273 Q CB -0.358 28.003 28.738 -0.628 0.000 0.902 273 Q HN 0.660 nan 8.270 nan 0.000 0.423 274 A N -0.185 122.035 122.820 -0.999 0.000 1.897 274 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 274 A C 1.284 178.486 177.584 -0.637 0.000 1.181 274 A CA 1.079 52.468 52.037 -1.079 0.000 0.620 274 A CB -0.204 17.594 19.000 -2.003 0.000 0.821 274 A HN 0.403 nan 8.150 nan 0.000 0.443 275 F N -1.438 118.451 119.950 -0.100 0.000 2.746 275 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 275 F C 1.235 177.023 175.800 -0.021 0.000 1.097 275 F CA 0.123 58.106 58.000 -0.028 0.000 1.195 275 F CB 0.273 39.263 39.000 -0.017 0.000 1.056 275 F HN 0.464 nan 8.300 nan 0.000 0.562 276 G N 1.643 110.469 108.800 0.043 0.000 2.760 276 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.246 276 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.246 276 G C -0.551 174.362 174.900 0.022 0.000 1.359 276 G CA -0.962 44.152 45.100 0.024 0.000 0.861 276 G HN 0.388 nan 8.290 nan 0.000 0.541 277 R N 0.056 120.557 120.500 0.002 0.000 2.623 277 R HA 0.252 4.592 4.340 -0.000 0.000 0.271 277 R C 0.586 176.858 176.300 -0.046 0.000 1.043 277 R CA -0.381 55.712 56.100 -0.011 0.000 1.083 277 R CB 0.254 30.544 30.300 -0.016 0.000 0.974 277 R HN 0.455 nan 8.270 nan 0.000 0.436 278 R N 1.907 122.365 120.500 -0.069 0.000 2.401 278 R HA 0.301 4.641 4.340 -0.000 0.000 0.299 278 R C 0.050 175.929 176.300 -0.701 0.000 1.064 278 R CA 0.257 56.184 56.100 -0.287 0.000 1.000 278 R CB 0.847 31.103 30.300 -0.073 0.000 0.973 278 R HN 0.922 nan 8.270 nan 0.000 0.438 279 G N 2.906 111.049 108.800 -1.094 0.000 2.342 279 G HA2 0.184 4.144 3.960 -0.000 0.000 0.297 279 G HA3 0.184 4.144 3.960 -0.000 0.000 0.297 279 G C -2.368 172.315 174.900 -0.362 0.000 1.313 279 G CA -0.719 43.881 45.100 -0.834 0.000 0.830 279 G HN 0.271 nan 8.290 nan 0.000 0.506 280 P HA -0.053 nan 4.420 nan 0.000 0.219 280 P C 0.448 177.749 177.300 0.003 0.000 1.146 280 P CA 0.907 64.050 63.100 0.070 0.000 0.808 280 P CB 0.230 31.973 31.700 0.070 0.000 0.779 281 E N -0.033 120.145 120.200 -0.036 0.000 2.392 281 E HA -0.035 4.315 4.350 -0.000 0.000 0.264 281 E C 1.256 177.820 176.600 -0.060 0.000 1.024 281 E CA -0.152 56.219 56.400 -0.048 0.000 0.903 281 E CB 0.352 30.019 29.700 -0.055 0.000 0.963 281 E HN -0.082 nan 8.360 nan 0.000 0.432 282 Q N 1.342 121.100 119.800 -0.070 0.000 2.170 282 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 282 Q C 1.994 177.926 176.000 -0.114 0.000 0.976 282 Q CA 1.787 57.536 55.803 -0.090 0.000 0.858 282 Q CB -0.269 28.406 28.738 -0.104 0.000 0.907 282 Q HN 0.645 nan 8.270 nan 0.000 0.433 283 T N -0.803 113.676 114.554 -0.125 0.000 3.035 283 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 283 T C 0.406 175.069 174.700 -0.061 0.000 1.109 283 T CA 0.328 62.346 62.100 -0.137 0.000 1.119 283 T CB 0.091 68.855 68.868 -0.174 0.000 0.900 283 T HN 0.312 nan 8.240 nan 0.000 0.503 284 Q N 0.059 119.826 119.800 -0.056 0.000 2.199 284 Q HA 0.572 4.912 4.340 -0.000 0.000 0.232 284 Q C 0.392 176.370 176.000 -0.037 0.000 0.969 284 Q CA -0.753 55.026 55.803 -0.040 0.000 0.925 284 Q CB 1.243 29.929 28.738 -0.086 0.000 1.198 284 Q HN 0.429 nan 8.270 nan 0.000 0.494 285 G N -0.238 108.552 108.800 -0.017 0.000 2.476 285 G HA2 0.177 4.137 3.960 -0.000 0.000 0.286 285 G HA3 0.177 4.137 3.960 -0.000 0.000 0.286 285 G C 0.026 174.905 174.900 -0.036 0.000 1.177 285 G CA -0.448 44.656 45.100 0.007 0.000 0.870 285 G HN 0.921 nan 8.290 nan 0.000 0.528 286 N N -0.845 117.887 118.700 0.053 0.000 2.181 286 N HA 0.158 4.898 4.740 -0.000 0.000 0.207 286 N C -0.320 175.343 175.510 0.254 0.000 1.182 286 N CA -0.482 52.636 53.050 0.113 0.000 0.893 286 N CB 0.493 39.089 38.487 0.181 0.000 1.032 286 N HN 0.322 nan 8.380 nan 0.000 0.513 287 F N 1.706 121.703 119.950 0.078 0.000 2.411 287 F HA 0.665 5.192 4.527 -0.000 0.000 0.352 287 F C 0.059 175.921 175.800 0.104 0.000 1.123 287 F CA 0.218 58.279 58.000 0.102 0.000 1.044 287 F CB 1.468 40.510 39.000 0.070 0.000 1.135 287 F HN 0.165 nan 8.300 nan 0.000 0.461 288 G N 4.324 112.929 108.800 -0.325 0.000 2.634 288 G HA2 0.031 3.990 3.960 -0.000 0.000 0.568 288 G HA3 0.031 3.990 3.960 -0.000 0.000 0.568 288 G C -1.445 173.472 174.900 0.029 0.000 1.495 288 G CA -1.272 43.538 45.100 -0.483 0.000 0.903 288 G HN 0.740 nan 8.290 nan 0.000 0.646 289 D N 0.015 120.542 120.400 0.212 0.000 2.405 289 D HA 0.100 4.740 4.640 -0.000 0.000 0.232 289 D C 1.764 178.196 176.300 0.219 0.000 1.240 289 D CA 0.480 54.699 54.000 0.365 0.000 0.881 289 D CB 0.586 41.597 40.800 0.351 0.000 1.222 289 D HN 0.630 nan 8.370 nan 0.000 0.482 290 Q N 0.352 120.205 119.800 0.088 0.000 1.967 290 Q HA -0.235 4.105 4.340 -0.000 0.000 0.210 290 Q C 1.240 177.173 176.000 -0.112 0.000 1.005 290 Q CA 2.335 57.953 55.803 -0.309 0.000 0.862 290 Q CB 0.006 28.559 28.738 -0.308 0.000 0.939 290 Q HN 0.518 nan 8.270 nan 0.000 0.417 291 D N -0.038 120.370 120.400 0.013 0.000 2.170 291 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 291 D C 1.800 178.100 176.300 0.000 0.000 1.004 291 D CA 0.974 55.026 54.000 0.087 0.000 0.860 291 D CB -0.409 40.547 40.800 0.261 0.000 0.931 291 D HN 0.202 nan 8.370 nan 0.000 0.448 292 L N 1.196 122.294 121.223 -0.209 0.000 1.970 292 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 292 L C 2.268 179.015 176.870 -0.205 0.000 1.071 292 L CA 1.253 55.800 54.840 -0.488 0.000 0.751 292 L CB -0.945 40.684 42.059 -0.716 0.000 0.889 292 L HN -0.006 nan 8.230 nan 0.000 0.432 293 I N -0.408 120.085 120.570 -0.127 0.000 2.181 293 I HA -0.438 3.732 4.170 -0.000 0.000 0.240 293 I C 2.622 178.684 176.117 -0.092 0.000 1.006 293 I CA 2.062 63.310 61.300 -0.087 0.000 1.284 293 I CB -1.354 36.569 38.000 -0.129 0.000 0.990 293 I HN 0.342 nan 8.210 nan 0.000 0.408 294 R N -0.124 120.328 120.500 -0.080 0.000 2.090 294 R HA 0.010 4.349 4.340 -0.000 0.000 0.219 294 R C 2.276 178.553 176.300 -0.037 0.000 1.100 294 R CA 0.731 56.794 56.100 -0.063 0.000 0.991 294 R CB -0.234 30.035 30.300 -0.052 0.000 0.893 294 R HN 0.522 nan 8.270 nan 0.000 0.443 295 Q N -0.480 119.322 119.800 0.003 0.000 2.376 295 Q HA 0.197 4.537 4.340 -0.000 0.000 0.206 295 Q C 0.995 176.998 176.000 0.005 0.000 0.921 295 Q CA 0.460 56.288 55.803 0.042 0.000 0.911 295 Q CB 0.633 29.460 28.738 0.150 0.000 1.032 295 Q HN 0.403 nan 8.270 nan 0.000 0.510 296 G N 1.634 110.401 108.800 -0.054 0.000 2.629 296 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.313 296 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.313 296 G C 0.892 175.628 174.900 -0.274 0.000 1.217 296 G CA 1.237 46.238 45.100 -0.165 0.000 0.994 296 G HN 0.441 nan 8.290 nan 0.000 0.549 297 T N -2.053 112.278 114.554 -0.371 0.000 3.148 297 T HA 0.242 4.591 4.350 -0.000 0.000 0.253 297 T C 1.414 176.084 174.700 -0.052 0.000 1.134 297 T CA 1.591 63.402 62.100 -0.481 0.000 1.051 297 T CB 0.156 68.753 68.868 -0.452 0.000 0.959 297 T HN 0.367 nan 8.240 nan 0.000 0.525 298 D N 0.357 120.760 120.400 0.005 0.000 2.289 298 D HA 0.074 4.714 4.640 -0.000 0.000 0.207 298 D C 0.428 176.791 176.300 0.105 0.000 0.966 298 D CA 0.114 54.144 54.000 0.051 0.000 0.868 298 D CB -0.275 40.544 40.800 0.030 0.000 0.943 298 D HN 0.580 nan 8.370 nan 0.000 0.514 299 Y N 2.224 122.545 120.300 0.035 0.000 2.683 299 Y HA -0.111 4.439 4.550 -0.000 0.000 0.340 299 Y C 1.554 177.540 175.900 0.142 0.000 1.245 299 Y CA 0.270 58.428 58.100 0.098 0.000 1.485 299 Y CB 0.798 39.334 38.460 0.128 0.000 1.328 299 Y HN -0.302 nan 8.280 nan 0.000 0.603 300 K N 2.424 122.322 120.400 -0.836 0.000 2.076 300 K HA -0.114 4.205 4.320 -0.000 0.000 0.204 300 K C 0.911 177.119 176.600 -0.654 0.000 1.051 300 K CA 1.443 57.373 56.287 -0.596 0.000 0.949 300 K CB -0.121 32.050 32.500 -0.549 0.000 0.726 300 K HN 0.946 nan 8.250 nan 0.000 0.443 301 H N -1.061 117.600 119.070 -0.683 0.000 2.526 301 H HA -0.015 4.541 4.556 -0.000 0.000 0.274 301 H C 0.997 176.421 175.328 0.161 0.000 0.999 301 H CA 0.029 55.987 56.048 -0.150 0.000 1.157 301 H CB 0.081 29.859 29.762 0.027 0.000 1.407 301 H HN 0.354 nan 8.280 nan 0.000 0.568 302 W N 2.461 123.860 121.300 0.164 0.000 2.318 302 W HA -0.151 4.509 4.660 0.000 0.000 0.313 302 W C -1.392 175.254 176.519 0.210 0.000 1.221 302 W CA 1.257 58.816 57.345 0.357 0.000 1.266 302 W CB -1.205 28.472 29.460 0.362 0.000 1.150 302 W HN 0.246 nan 8.180 nan 0.000 0.496 303 P HA -0.259 nan 4.420 nan 0.000 0.216 303 P C 1.625 178.832 177.300 -0.154 0.000 1.153 303 P CA 2.511 65.537 63.100 -0.122 0.000 0.858 303 P CB -0.583 31.115 31.700 -0.003 0.000 0.789 304 Q N -1.210 118.585 119.800 -0.007 0.000 2.443 304 Q HA -0.136 4.203 4.340 -0.000 0.000 0.213 304 Q C 1.647 177.714 176.000 0.111 0.000 0.982 304 Q CA 0.969 56.809 55.803 0.061 0.000 0.894 304 Q CB -0.306 28.542 28.738 0.182 0.000 0.947 304 Q HN 0.291 nan 8.270 nan 0.000 0.480 305 I N -1.491 119.060 120.570 -0.031 0.000 3.194 305 I HA 0.019 4.189 4.170 -0.000 0.000 0.271 305 I C 2.062 177.958 176.117 -0.367 0.000 1.150 305 I CA 0.561 61.843 61.300 -0.030 0.000 1.440 305 I CB -0.125 37.866 38.000 -0.016 0.000 1.276 305 I HN 0.047 nan 8.210 nan 0.000 0.457 306 A N 0.889 123.169 122.820 -0.900 0.000 2.076 306 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 306 A C 2.257 179.627 177.584 -0.357 0.000 1.160 306 A CA 1.864 53.447 52.037 -0.757 0.000 0.653 306 A CB -0.807 17.783 19.000 -0.684 0.000 0.801 306 A HN 0.629 nan 8.150 nan 0.000 0.455 307 Q N -1.330 118.235 119.800 -0.391 0.000 2.291 307 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 307 Q C 1.091 176.765 176.000 -0.544 0.000 0.976 307 Q CA 1.691 57.220 55.803 -0.458 0.000 0.875 307 Q CB -0.340 28.054 28.738 -0.572 0.000 0.927 307 Q HN 0.621 nan 8.270 nan 0.000 0.450 308 F N 0.917 120.780 119.950 -0.145 0.000 2.754 308 F HA 0.371 4.898 4.527 -0.000 0.000 0.297 308 F C 1.257 176.984 175.800 -0.121 0.000 1.122 308 F CA -0.089 57.843 58.000 -0.112 0.000 1.400 308 F CB -0.167 38.767 39.000 -0.109 0.000 1.117 308 F HN 0.044 nan 8.300 nan 0.000 0.587 309 A N 2.123 124.927 122.820 -0.026 0.000 2.561 309 A HA 0.322 4.642 4.320 -0.000 0.000 0.234 309 A C -2.162 175.405 177.584 -0.028 0.000 1.055 309 A CA -0.691 51.320 52.037 -0.043 0.000 0.756 309 A CB -0.747 18.227 19.000 -0.044 0.000 0.986 309 A HN 0.024 nan 8.150 nan 0.000 0.505 310 P HA 0.416 nan 4.420 nan 0.000 0.296 310 P C -0.195 177.096 177.300 -0.015 0.000 1.310 310 P CA -0.584 62.514 63.100 -0.003 0.000 0.900 310 P CB 1.552 33.273 31.700 0.035 0.000 1.111 311 S N 1.220 116.929 115.700 0.015 0.000 2.587 311 S HA 0.293 4.762 4.470 -0.000 0.000 0.260 311 S C 1.525 176.169 174.600 0.073 0.000 1.353 311 S CA 0.092 58.312 58.200 0.033 0.000 0.995 311 S CB 0.013 63.239 63.200 0.043 0.000 0.912 311 S HN 0.550 nan 8.310 nan 0.000 0.568 312 A N 1.624 124.509 122.820 0.108 0.000 1.849 312 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 312 A C 2.532 180.310 177.584 0.324 0.000 1.202 312 A CA 2.476 54.652 52.037 0.231 0.000 0.629 312 A CB -1.886 17.273 19.000 0.265 0.000 0.834 312 A HN 1.166 nan 8.150 nan 0.000 0.447 313 S N -0.565 115.284 115.700 0.247 0.000 2.408 313 S HA -0.258 4.212 4.470 -0.000 0.000 0.241 313 S C 1.830 176.520 174.600 0.150 0.000 1.080 313 S CA 2.305 60.623 58.200 0.197 0.000 1.109 313 S CB -0.492 62.776 63.200 0.113 0.000 0.966 313 S HN 1.138 nan 8.310 nan 0.000 0.449 314 A N -1.146 121.737 122.820 0.105 0.000 2.275 314 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 314 A C 1.592 179.212 177.584 0.059 0.000 1.201 314 A CA 0.154 52.231 52.037 0.066 0.000 0.843 314 A CB -0.572 18.460 19.000 0.054 0.000 0.873 314 A HN 0.720 nan 8.150 nan 0.000 0.492 315 F N -1.097 118.756 119.950 -0.162 0.000 2.262 315 F HA 0.077 4.604 4.527 -0.000 0.000 0.292 315 F C 1.585 177.108 175.800 -0.462 0.000 1.081 315 F CA 1.124 58.899 58.000 -0.376 0.000 1.355 315 F CB 0.163 38.818 39.000 -0.574 0.000 1.069 315 F HN 0.215 nan 8.300 nan 0.000 0.506 316 F N 0.464 120.302 119.950 -0.188 0.000 2.219 316 F HA 0.164 4.691 4.527 -0.000 0.000 0.294 316 F C 2.620 178.334 175.800 -0.143 0.000 1.086 316 F CA 1.126 58.986 58.000 -0.234 0.000 1.330 316 F CB -1.377 37.550 39.000 -0.121 0.000 1.047 316 F HN -0.006 nan 8.300 nan 0.000 0.495 317 G N -0.614 108.238 108.800 0.087 0.000 2.448 317 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 317 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 317 G C 1.635 176.535 174.900 0.001 0.000 1.135 317 G CA 0.509 45.637 45.100 0.046 0.000 0.784 317 G HN 0.224 nan 8.290 nan 0.000 0.543 318 M N 0.488 120.072 119.600 -0.026 0.000 2.429 318 M HA 0.127 4.606 4.480 -0.000 0.000 0.265 318 M C 0.777 177.035 176.300 -0.069 0.000 1.120 318 M CA 0.393 55.675 55.300 -0.030 0.000 1.173 318 M CB 0.251 32.847 32.600 -0.007 0.000 1.343 318 M HN 0.050 nan 8.290 nan 0.000 0.464 319 S N 0.735 116.351 115.700 -0.141 0.000 2.713 319 S HA 0.405 4.874 4.470 -0.000 0.000 0.283 319 S C 0.033 174.511 174.600 -0.203 0.000 1.161 319 S CA -0.866 57.224 58.200 -0.183 0.000 0.999 319 S CB 0.887 63.934 63.200 -0.255 0.000 1.039 319 S HN 0.206 nan 8.310 nan 0.000 0.548 320 R N 1.425 121.753 120.500 -0.287 0.000 2.419 320 R HA 0.389 4.729 4.340 -0.000 0.000 0.305 320 R C -0.651 175.512 176.300 -0.229 0.000 1.242 320 R CA -0.012 55.885 56.100 -0.338 0.000 1.105 320 R CB -1.080 28.796 30.300 -0.707 0.000 1.116 320 R HN 0.550 nan 8.270 nan 0.000 0.523 321 I N 0.542 121.038 120.570 -0.123 0.000 2.499 321 I HA 0.416 4.586 4.170 -0.000 0.000 0.296 321 I C 1.068 177.203 176.117 0.029 0.000 0.992 321 I CA -0.185 61.090 61.300 -0.043 0.000 1.297 321 I CB 1.721 39.701 38.000 -0.033 0.000 1.410 321 I HN 0.467 nan 8.210 nan 0.000 0.507 322 G N 4.413 113.270 108.800 0.094 0.000 2.658 322 G HA2 0.680 4.640 3.960 -0.000 0.000 0.292 322 G HA3 0.680 4.640 3.960 -0.000 0.000 0.292 322 G C -1.315 173.664 174.900 0.132 0.000 1.320 322 G CA -0.487 44.676 45.100 0.106 0.000 0.933 322 G HN 0.372 nan 8.290 nan 0.000 0.476 323 M N 1.258 120.928 119.600 0.117 0.000 2.400 323 M HA 0.346 4.826 4.480 -0.000 0.000 0.241 323 M C -0.090 176.283 176.300 0.121 0.000 1.158 323 M CA -0.816 54.560 55.300 0.127 0.000 0.613 323 M CB 0.502 33.159 32.600 0.096 0.000 1.615 323 M HN 0.692 nan 8.290 nan 0.000 0.371 324 E N 0.203 120.492 120.200 0.148 0.000 2.455 324 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 324 E C -1.235 175.455 176.600 0.150 0.000 1.245 324 E CA -0.016 56.467 56.400 0.138 0.000 1.013 324 E CB 0.982 30.771 29.700 0.148 0.000 0.978 324 E HN 0.427 nan 8.360 nan 0.000 0.479 325 V N 1.283 121.275 119.914 0.130 0.000 2.932 325 V HA 0.557 4.677 4.120 -0.000 0.000 0.307 325 V C -1.321 174.845 176.094 0.119 0.000 1.147 325 V CA 0.056 62.428 62.300 0.121 0.000 0.951 325 V CB 2.281 34.151 31.823 0.080 0.000 1.031 325 V HN 0.915 nan 8.190 nan 0.000 0.426 326 T N 4.147 118.778 114.554 0.128 0.000 2.821 326 T HA 0.559 4.909 4.350 -0.000 0.000 0.306 326 T C -2.301 172.458 174.700 0.098 0.000 1.313 326 T CA -0.684 61.493 62.100 0.128 0.000 1.012 326 T CB 1.528 70.519 68.868 0.204 0.000 1.298 326 T HN 0.459 nan 8.240 nan 0.000 0.502 327 P HA 0.010 nan 4.420 nan 0.000 0.216 327 P C 1.039 178.387 177.300 0.080 0.000 1.153 327 P CA 0.726 63.866 63.100 0.067 0.000 0.848 327 P CB -0.169 31.564 31.700 0.055 0.000 0.787 328 S N 0.047 115.817 115.700 0.118 0.000 3.048 328 S HA 0.379 4.849 4.470 -0.000 0.000 0.254 328 S C 1.146 175.852 174.600 0.177 0.000 1.084 328 S CA 0.550 58.844 58.200 0.156 0.000 1.195 328 S CB -1.221 62.102 63.200 0.205 0.000 0.870 328 S HN 0.636 nan 8.310 nan 0.000 0.483 329 G N 0.541 109.396 108.800 0.092 0.000 2.482 329 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.214 329 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.214 329 G C -0.335 174.587 174.900 0.037 0.000 1.271 329 G CA -0.289 44.808 45.100 -0.004 0.000 0.944 329 G HN 0.570 nan 8.290 nan 0.000 0.568 330 T N -0.863 113.634 114.554 -0.095 0.000 2.982 330 T HA 0.566 4.916 4.350 -0.000 0.000 0.321 330 T C -2.185 172.463 174.700 -0.087 0.000 1.229 330 T CA -0.112 62.012 62.100 0.040 0.000 1.044 330 T CB 1.043 69.952 68.868 0.067 0.000 1.184 330 T HN 0.991 nan 8.240 nan 0.000 0.477 331 W N 4.763 126.106 121.300 0.071 0.000 2.499 331 W HA 0.543 5.203 4.660 -0.000 0.000 0.320 331 W C -0.544 176.044 176.519 0.116 0.000 1.010 331 W CA -0.924 56.476 57.345 0.092 0.000 1.267 331 W CB 1.236 30.740 29.460 0.075 0.000 1.316 331 W HN 0.485 nan 8.180 nan 0.000 0.431 332 L N 5.312 126.724 121.223 0.314 0.000 2.597 332 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 332 L C 0.714 177.811 176.870 0.378 0.000 1.157 332 L CA 0.533 55.557 54.840 0.306 0.000 0.928 332 L CB -0.583 41.655 42.059 0.299 0.000 1.216 332 L HN 0.459 nan 8.230 nan 0.000 0.481 333 T N 2.892 117.622 114.554 0.294 0.000 2.899 333 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 333 T C -0.519 174.375 174.700 0.323 0.000 1.004 333 T CA -0.348 61.908 62.100 0.260 0.000 1.043 333 T CB 1.103 70.065 68.868 0.157 0.000 1.013 333 T HN 0.584 nan 8.240 nan 0.000 0.518 334 Y N 0.187 120.598 120.300 0.185 0.000 2.287 334 Y HA 0.573 5.123 4.550 -0.000 0.000 0.325 334 Y C -0.622 175.400 175.900 0.204 0.000 1.139 334 Y CA -1.194 56.999 58.100 0.154 0.000 1.167 334 Y CB 0.651 39.310 38.460 0.332 0.000 1.158 334 Y HN 1.053 nan 8.280 nan 0.000 0.434 335 H N 1.805 120.938 119.070 0.105 0.000 2.864 335 H HA 0.998 5.554 4.556 -0.000 0.000 0.354 335 H C -0.436 174.935 175.328 0.072 0.000 1.208 335 H CA -1.036 55.054 56.048 0.070 0.000 1.191 335 H CB 1.961 31.723 29.762 0.000 0.000 1.889 335 H HN 1.283 nan 8.280 nan 0.000 0.574 336 G N -1.168 107.718 108.800 0.143 0.000 2.341 336 G HA2 0.534 4.494 3.960 -0.000 0.000 0.293 336 G HA3 0.534 4.494 3.960 -0.000 0.000 0.293 336 G C -2.030 172.930 174.900 0.098 0.000 1.298 336 G CA -0.146 44.992 45.100 0.063 0.000 0.868 336 G HN 1.148 nan 8.290 nan 0.000 0.540 337 A N -0.543 122.317 122.820 0.068 0.000 2.500 337 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 337 A C -1.263 176.352 177.584 0.051 0.000 1.045 337 A CA -0.120 51.952 52.037 0.059 0.000 0.830 337 A CB 1.101 20.135 19.000 0.056 0.000 1.337 337 A HN 2.230 nan 8.150 nan 0.000 0.400 338 I N 1.303 121.904 120.570 0.051 0.000 2.412 338 I HA 0.529 4.698 4.170 -0.000 0.000 0.296 338 I C 0.069 176.228 176.117 0.071 0.000 0.987 338 I CA -0.445 60.896 61.300 0.069 0.000 1.180 338 I CB 1.314 39.373 38.000 0.097 0.000 1.340 338 I HN 0.575 nan 8.210 nan 0.000 0.455 339 K N 6.998 127.447 120.400 0.082 0.000 2.276 339 K HA 0.313 4.633 4.320 -0.000 0.000 0.283 339 K C -0.998 175.680 176.600 0.131 0.000 1.044 339 K CA -0.651 55.685 56.287 0.082 0.000 0.944 339 K CB 0.584 33.119 32.500 0.059 0.000 1.012 339 K HN 0.583 nan 8.250 nan 0.000 0.472 340 L N 5.392 126.703 121.223 0.147 0.000 2.361 340 L HA 0.029 4.369 4.340 -0.000 0.000 0.278 340 L C 0.229 177.215 176.870 0.193 0.000 1.113 340 L CA 0.166 55.158 54.840 0.253 0.000 0.849 340 L CB 0.823 43.105 42.059 0.371 0.000 1.155 340 L HN 0.795 nan 8.230 nan 0.000 0.452 341 D N 2.256 122.786 120.400 0.217 0.000 2.606 341 D HA -0.108 4.532 4.640 -0.000 0.000 0.234 341 D C 0.775 177.084 176.300 0.015 0.000 1.140 341 D CA -0.262 53.799 54.000 0.102 0.000 1.182 341 D CB -0.182 40.692 40.800 0.123 0.000 1.130 341 D HN 0.586 nan 8.370 nan 0.000 0.485 342 D N 0.564 120.763 120.400 -0.335 0.000 2.384 342 D HA -0.212 4.428 4.640 -0.000 0.000 0.222 342 D C 1.126 177.109 176.300 -0.527 0.000 0.976 342 D CA 0.763 54.091 54.000 -1.119 0.000 0.915 342 D CB 0.094 39.866 40.800 -1.713 0.000 0.896 342 D HN 0.317 nan 8.370 nan 0.000 0.523 343 K N -0.067 120.203 120.400 -0.217 0.000 2.262 343 K HA -0.018 4.301 4.320 -0.000 0.000 0.200 343 K C 0.669 177.257 176.600 -0.019 0.000 1.049 343 K CA 0.061 56.286 56.287 -0.103 0.000 0.979 343 K CB -0.048 32.411 32.500 -0.069 0.000 0.773 343 K HN 0.247 nan 8.250 nan 0.000 0.474 344 D N 1.534 121.948 120.400 0.023 0.000 2.515 344 D HA -0.053 4.587 4.640 -0.000 0.000 0.232 344 D C -1.810 174.558 176.300 0.114 0.000 1.157 344 D CA -0.738 53.310 54.000 0.080 0.000 0.871 344 D CB 1.147 42.025 40.800 0.131 0.000 1.200 344 D HN -0.044 nan 8.370 nan 0.000 0.466 345 P HA 0.019 nan 4.420 nan 0.000 0.235 345 P C 0.621 177.992 177.300 0.118 0.000 1.177 345 P CA 0.711 63.868 63.100 0.095 0.000 0.785 345 P CB 0.315 32.051 31.700 0.060 0.000 0.885 346 Q N -1.761 118.116 119.800 0.128 0.000 2.444 346 Q HA 0.043 4.383 4.340 -0.000 0.000 0.206 346 Q C 1.404 177.504 176.000 0.166 0.000 0.948 346 Q CA 0.046 55.923 55.803 0.124 0.000 0.946 346 Q CB -0.716 28.091 28.738 0.115 0.000 1.027 346 Q HN 0.211 nan 8.270 nan 0.000 0.513 347 F N 1.573 121.557 119.950 0.058 0.000 2.027 347 F HA -0.412 4.115 4.527 0.000 0.000 0.297 347 F C 2.103 177.928 175.800 0.042 0.000 1.129 347 F CA 1.813 59.849 58.000 0.059 0.000 1.195 347 F CB 0.029 39.053 39.000 0.041 0.000 0.960 347 F HN -0.055 nan 8.300 nan 0.000 0.485 348 K N 1.018 121.338 120.400 -0.133 0.000 1.976 348 K HA -0.317 4.003 4.320 -0.000 0.000 0.233 348 K C 1.723 178.229 176.600 -0.156 0.000 1.032 348 K CA 2.557 58.737 56.287 -0.178 0.000 1.032 348 K CB -1.096 31.388 32.500 -0.026 0.000 0.733 348 K HN 0.347 nan 8.250 nan 0.000 0.448 349 D N -0.134 120.231 120.400 -0.058 0.000 2.248 349 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 349 D C 1.635 177.914 176.300 -0.035 0.000 1.013 349 D CA 1.506 55.483 54.000 -0.038 0.000 0.883 349 D CB -0.507 40.299 40.800 0.010 0.000 0.915 349 D HN 0.351 nan 8.370 nan 0.000 0.448 350 N N -0.050 118.642 118.700 -0.013 0.000 2.270 350 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 350 N C 2.092 177.519 175.510 -0.139 0.000 1.016 350 N CA 1.113 54.185 53.050 0.036 0.000 0.870 350 N CB -0.180 38.435 38.487 0.214 0.000 0.979 350 N HN 0.317 nan 8.380 nan 0.000 0.431 351 V N 0.674 120.414 119.914 -0.290 0.000 2.255 351 V HA -0.132 3.988 4.120 -0.000 0.000 0.243 351 V C 2.336 178.314 176.094 -0.193 0.000 1.038 351 V CA 1.168 63.277 62.300 -0.318 0.000 1.008 351 V CB -1.245 30.289 31.823 -0.481 0.000 0.645 351 V HN 0.204 nan 8.190 nan 0.000 0.449 352 I N -0.285 120.181 120.570 -0.174 0.000 2.118 352 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 352 I C 2.582 178.621 176.117 -0.131 0.000 1.070 352 I CA 2.353 63.571 61.300 -0.137 0.000 1.327 352 I CB -1.072 36.855 38.000 -0.121 0.000 1.034 352 I HN 0.405 nan 8.210 nan 0.000 0.405 353 L N 1.141 122.296 121.223 -0.114 0.000 2.010 353 L HA -0.247 4.092 4.340 -0.000 0.000 0.219 353 L C 2.357 179.215 176.870 -0.020 0.000 1.077 353 L CA 2.088 56.878 54.840 -0.085 0.000 0.773 353 L CB -0.699 41.361 42.059 0.002 0.000 0.892 353 L HN 0.320 nan 8.230 nan 0.000 0.436 354 L N -1.236 120.018 121.223 0.051 0.000 2.044 354 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 354 L C 2.247 179.177 176.870 0.101 0.000 1.075 354 L CA 0.863 55.825 54.840 0.203 0.000 0.747 354 L CB -0.819 41.282 42.059 0.070 0.000 0.903 354 L HN 0.351 nan 8.230 nan 0.000 0.435 355 N N 0.848 119.534 118.700 -0.023 0.000 2.016 355 N HA -0.279 4.461 4.740 -0.000 0.000 0.194 355 N C 1.564 177.005 175.510 -0.115 0.000 1.078 355 N CA 1.456 54.468 53.050 -0.063 0.000 0.894 355 N CB -0.547 37.883 38.487 -0.096 0.000 1.073 355 N HN 0.007 nan 8.380 nan 0.000 0.480 356 K N 0.140 120.432 120.400 -0.181 0.000 2.635 356 K HA -0.297 4.023 4.320 -0.000 0.000 0.203 356 K C 1.774 178.166 176.600 -0.347 0.000 0.873 356 K CA 2.234 58.347 56.287 -0.289 0.000 0.919 356 K CB -1.134 31.122 32.500 -0.406 0.000 1.309 356 K HN 0.541 nan 8.250 nan 0.000 0.542 357 H N -0.721 118.206 119.070 -0.239 0.000 2.482 357 H HA 0.058 4.614 4.556 -0.000 0.000 0.286 357 H C 1.958 177.011 175.328 -0.459 0.000 1.017 357 H CA 0.996 56.733 56.048 -0.519 0.000 1.322 357 H CB -0.061 29.000 29.762 -1.168 0.000 1.426 357 H HN 0.114 nan 8.280 nan 0.000 0.546 358 I N 1.831 122.348 120.570 -0.088 0.000 2.421 358 I HA -0.302 3.868 4.170 -0.000 0.000 0.218 358 I C 1.146 177.319 176.117 0.094 0.000 0.949 358 I CA 2.403 63.772 61.300 0.115 0.000 1.269 358 I CB -1.230 36.828 38.000 0.096 0.000 0.974 358 I HN 0.408 nan 8.210 nan 0.000 0.373 359 D N -0.745 119.662 120.400 0.012 0.000 2.607 359 D HA 0.638 5.278 4.640 -0.000 0.000 0.318 359 D C 1.122 177.273 176.300 -0.249 0.000 1.212 359 D CA 0.446 54.478 54.000 0.054 0.000 0.861 359 D CB 0.395 41.294 40.800 0.165 0.000 1.064 359 D HN 0.464 nan 8.370 nan 0.000 0.500 360 A N 0.094 122.762 122.820 -0.254 0.000 1.972 360 A HA -0.027 4.292 4.320 -0.000 0.000 0.219 360 A C 2.040 178.931 177.584 -1.156 0.000 1.169 360 A CA 1.900 53.630 52.037 -0.510 0.000 0.635 360 A CB -0.949 17.904 19.000 -0.244 0.000 0.810 360 A HN 1.110 nan 8.150 nan 0.000 0.446 361 Y N -1.226 118.274 120.300 -1.333 0.000 2.403 361 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 361 Y C 1.802 177.340 175.900 -0.602 0.000 1.143 361 Y CA 1.274 58.425 58.100 -1.580 0.000 1.257 361 Y CB -0.276 37.909 38.460 -0.458 0.000 0.984 361 Y HN -0.004 nan 8.280 nan 0.000 0.550 362 K N 0.825 120.281 120.400 -1.572 0.000 2.209 362 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 362 K C 1.971 178.286 176.600 -0.474 0.000 1.048 362 K CA 1.642 57.373 56.287 -0.927 0.000 0.940 362 K CB -0.565 31.465 32.500 -0.783 0.000 0.729 362 K HN 0.731 nan 8.250 nan 0.000 0.451 363 T N -1.182 113.088 114.554 -0.474 0.000 3.065 363 T HA 0.007 4.357 4.350 -0.000 0.000 0.234 363 T C 1.273 175.885 174.700 -0.148 0.000 1.017 363 T CA -0.149 61.800 62.100 -0.251 0.000 1.292 363 T CB -1.066 67.693 68.868 -0.182 0.000 1.005 363 T HN 0.161 nan 8.240 nan 0.000 0.423 364 F N 3.844 123.765 119.950 -0.048 0.000 2.439 364 F HA 0.328 4.855 4.527 -0.000 0.000 0.417 364 F C -2.532 173.277 175.800 0.015 0.000 0.957 364 F CA -2.099 55.898 58.000 -0.004 0.000 1.146 364 F CB -1.047 37.962 39.000 0.015 0.000 0.911 364 F HN 0.154 nan 8.300 nan 0.000 0.531 365 P HA 0.000 nan 4.420 nan 0.000 0.216 365 P CA 0.000 63.197 63.100 0.161 0.000 0.800 365 P CB 0.000 31.753 31.700 0.088 0.000 0.726