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 2ci8_1_A DATA FIRST_RESID 280 DATA SEQUENCE SPWYYGKVTR HQAEMALNER GHEGDFLIRD SESSPNDFSV SLKAQGKNKH DATA SEQUENCE FKVQLKETVY CIGQRKFSTM EELVEHYKKA PIFTSEQGEK LYLVKHLSS 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 280 S HA 0.000 nan 4.470 nan 0.000 0.327 280 S C 0.000 174.350 174.600 -0.416 0.000 1.055 280 S CA 0.000 58.015 58.200 -0.308 0.000 1.107 280 S CB 0.000 62.825 63.200 -0.625 0.000 0.593 281 P HA -0.146 nan 4.420 nan 0.000 0.218 281 P C 1.683 178.982 177.300 -0.002 0.000 1.147 281 P CA 1.176 64.245 63.100 -0.051 0.000 0.827 281 P CB -0.166 31.556 31.700 0.036 0.000 0.778 282 W N -2.690 118.673 121.300 0.105 0.000 2.525 282 W HA -0.057 4.604 4.660 0.002 0.000 0.259 282 W C 0.959 177.619 176.519 0.235 0.000 1.253 282 W CA -0.032 57.393 57.345 0.133 0.000 1.262 282 W CB -1.504 28.002 29.460 0.077 0.000 1.122 282 W HN -0.033 nan 8.180 nan 0.000 0.607 283 Y N 1.169 121.175 120.300 -0.489 0.000 2.823 283 Y HA 0.250 4.800 4.550 0.001 0.000 0.490 283 Y C -0.306 175.648 175.900 0.091 0.000 1.448 283 Y CA -0.750 57.111 58.100 -0.399 0.000 2.123 283 Y CB -0.706 37.258 38.460 -0.825 0.000 1.805 283 Y HN 0.060 nan 8.280 nan 0.000 0.665 284 Y N -0.449 119.748 120.300 -0.172 0.000 2.026 284 Y HA 0.341 4.892 4.550 0.002 0.000 0.313 284 Y C -0.044 175.673 175.900 -0.305 0.000 1.343 284 Y CA -0.334 57.666 58.100 -0.166 0.000 1.671 284 Y CB -0.561 37.880 38.460 -0.031 0.000 1.238 284 Y HN 0.952 nan 8.280 nan 0.000 0.397 285 G N 5.191 113.623 108.800 -0.614 0.000 2.583 285 G HA2 -0.246 3.715 3.960 0.001 0.000 0.965 285 G HA3 -0.246 3.715 3.960 0.001 0.000 0.965 285 G C -0.259 174.444 174.900 -0.328 0.000 1.335 285 G CA 0.372 45.188 45.100 -0.474 0.000 0.911 285 G HN 0.837 nan 8.290 nan 0.000 0.528 286 K N 0.310 120.586 120.400 -0.206 0.000 2.847 286 K HA 0.429 4.750 4.320 0.001 0.000 0.213 286 K C 0.225 176.801 176.600 -0.039 0.000 1.174 286 K CA -0.103 56.117 56.287 -0.112 0.000 1.095 286 K CB -0.090 32.347 32.500 -0.106 0.000 1.581 286 K HN 1.015 nan 8.250 nan 0.000 0.514 287 V N -0.786 119.139 119.914 0.018 0.000 2.769 287 V HA 0.628 4.748 4.120 0.001 0.000 0.312 287 V C 0.418 176.545 176.094 0.056 0.000 1.058 287 V CA -0.774 61.555 62.300 0.049 0.000 0.952 287 V CB 1.127 33.017 31.823 0.111 0.000 1.019 287 V HN 0.423 nan 8.190 nan 0.000 0.445 288 T N 0.554 115.137 114.554 0.048 0.000 2.788 288 T HA 0.291 4.642 4.350 0.001 0.000 0.287 288 T C 1.069 175.794 174.700 0.042 0.000 1.007 288 T CA 0.403 62.528 62.100 0.041 0.000 1.005 288 T CB 0.881 69.782 68.868 0.055 0.000 1.012 288 T HN 0.921 nan 8.240 nan 0.000 0.530 289 R N -0.431 120.066 120.500 -0.006 0.000 2.083 289 R HA -0.214 4.126 4.340 0.001 0.000 0.237 289 R C 2.382 178.697 176.300 0.026 0.000 1.137 289 R CA 2.028 58.070 56.100 -0.096 0.000 0.951 289 R CB -0.802 29.353 30.300 -0.241 0.000 0.851 289 R HN 0.931 nan 8.270 nan 0.000 0.434 290 H N 0.262 119.313 119.070 -0.031 0.000 2.352 290 H HA -0.095 4.461 4.556 0.001 0.000 0.299 290 H C 1.953 177.300 175.328 0.031 0.000 1.097 290 H CA 2.302 58.353 56.048 0.005 0.000 1.311 290 H CB -0.017 29.741 29.762 -0.005 0.000 1.377 290 H HN 0.335 nan 8.280 nan 0.000 0.504 291 Q N -0.481 119.305 119.800 -0.022 0.000 2.119 291 Q HA -0.064 4.277 4.340 0.001 0.000 0.201 291 Q C 2.531 178.522 176.000 -0.016 0.000 0.972 291 Q CA 1.077 56.841 55.803 -0.064 0.000 0.847 291 Q CB -0.076 28.672 28.738 0.018 0.000 0.903 291 Q HN 0.611 nan 8.270 nan 0.000 0.433 292 A N 1.412 124.262 122.820 0.051 0.000 1.877 292 A HA -0.245 4.076 4.320 0.001 0.000 0.216 292 A C 1.866 179.479 177.584 0.049 0.000 1.186 292 A CA 1.494 53.583 52.037 0.086 0.000 0.620 292 A CB -0.416 18.682 19.000 0.163 0.000 0.822 292 A HN 0.313 nan 8.150 nan 0.000 0.443 293 E N -0.787 119.448 120.200 0.059 0.000 2.085 293 E HA -0.199 4.151 4.350 0.001 0.000 0.194 293 E C 2.053 178.616 176.600 -0.061 0.000 0.994 293 E CA 1.358 57.767 56.400 0.016 0.000 0.801 293 E CB -0.307 29.427 29.700 0.058 0.000 0.743 293 E HN 0.496 nan 8.360 nan 0.000 0.453 294 M N 0.306 119.823 119.600 -0.139 0.000 2.117 294 M HA -0.107 4.374 4.480 0.001 0.000 0.262 294 M C 2.420 178.678 176.300 -0.070 0.000 1.065 294 M CA 1.209 56.426 55.300 -0.138 0.000 1.114 294 M CB -1.170 31.306 32.600 -0.206 0.000 1.361 294 M HN 0.075 nan 8.290 nan 0.000 0.408 295 A N 0.244 123.040 122.820 -0.039 0.000 1.873 295 A HA -0.087 4.233 4.320 0.001 0.000 0.215 295 A C 2.327 179.886 177.584 -0.042 0.000 1.186 295 A CA 1.195 53.226 52.037 -0.011 0.000 0.616 295 A CB -0.884 18.147 19.000 0.051 0.000 0.823 295 A HN 0.457 nan 8.150 nan 0.000 0.442 296 L N -0.096 121.094 121.223 -0.054 0.000 2.083 296 L HA -0.193 4.147 4.340 0.001 0.000 0.209 296 L C 2.186 179.006 176.870 -0.084 0.000 1.083 296 L CA 1.134 55.931 54.840 -0.072 0.000 0.752 296 L CB -0.605 41.417 42.059 -0.062 0.000 0.899 296 L HN 0.349 nan 8.230 nan 0.000 0.433 297 N N -0.255 118.404 118.700 -0.069 0.000 2.188 297 N HA -0.204 4.537 4.740 0.001 0.000 0.184 297 N C 1.753 177.215 175.510 -0.079 0.000 1.018 297 N CA 1.093 54.101 53.050 -0.069 0.000 0.858 297 N CB -0.083 38.374 38.487 -0.050 0.000 0.989 297 N HN 0.433 nan 8.380 nan 0.000 0.426 298 E N 0.772 120.930 120.200 -0.070 0.000 2.072 298 E HA -0.077 4.274 4.350 0.001 0.000 0.190 298 E C 1.180 177.730 176.600 -0.084 0.000 0.982 298 E CA 0.799 57.162 56.400 -0.061 0.000 0.803 298 E CB 0.266 29.942 29.700 -0.039 0.000 0.755 298 E HN 0.381 nan 8.360 nan 0.000 0.453 299 R N -0.901 119.537 120.500 -0.104 0.000 2.519 299 R HA 0.276 4.617 4.340 0.001 0.000 0.375 299 R C 0.296 176.478 176.300 -0.196 0.000 0.926 299 R CA 0.107 56.134 56.100 -0.122 0.000 1.166 299 R CB 0.351 30.630 30.300 -0.035 0.000 1.626 299 R HN 0.001 nan 8.270 nan 0.000 0.529 300 G N 0.391 109.056 108.800 -0.225 0.000 2.448 300 G HA2 0.437 4.398 3.960 0.001 0.000 0.285 300 G HA3 0.437 4.398 3.960 0.001 0.000 0.285 300 G C -0.826 173.847 174.900 -0.378 0.000 1.176 300 G CA -0.208 44.776 45.100 -0.194 0.000 0.852 300 G HN 0.181 nan 8.290 nan 0.000 0.530 301 H N -0.460 118.608 119.070 -0.002 0.000 3.043 301 H HA 0.361 4.918 4.556 0.001 0.000 0.302 301 H C -0.727 174.610 175.328 0.016 0.000 1.506 301 H CA -0.651 55.400 56.048 0.006 0.000 1.282 301 H CB 1.662 31.428 29.762 0.006 0.000 1.914 301 H HN 0.484 nan 8.280 nan 0.000 0.625 302 E N -0.085 120.222 120.200 0.179 0.000 2.324 302 E HA 0.293 4.644 4.350 0.001 0.000 0.271 302 E C 0.789 177.448 176.600 0.099 0.000 1.028 302 E CA 1.186 57.648 56.400 0.102 0.000 0.890 302 E CB -0.005 29.742 29.700 0.078 0.000 1.004 302 E HN 0.854 nan 8.360 nan 0.000 0.431 303 G N 3.859 112.718 108.800 0.099 0.000 2.195 303 G HA2 -0.245 3.716 3.960 0.001 0.000 0.246 303 G HA3 -0.245 3.716 3.960 0.001 0.000 0.246 303 G C -0.117 174.903 174.900 0.200 0.000 0.984 303 G CA 0.036 45.210 45.100 0.124 0.000 0.633 303 G HN 0.586 nan 8.290 nan 0.000 0.525 304 D N 0.651 121.142 120.400 0.151 0.000 2.382 304 D HA 0.591 5.232 4.640 0.001 0.000 0.245 304 D C 0.469 176.868 176.300 0.165 0.000 1.120 304 D CA 0.677 54.741 54.000 0.107 0.000 0.890 304 D CB 0.594 41.411 40.800 0.029 0.000 1.201 304 D HN 0.533 nan 8.370 nan 0.000 0.433 305 F N -0.089 119.848 119.950 -0.022 0.000 2.685 305 F HA 0.711 5.239 4.527 0.002 0.000 0.315 305 F C -1.850 173.896 175.800 -0.090 0.000 1.126 305 F CA -1.417 56.564 58.000 -0.030 0.000 0.950 305 F CB 0.759 39.772 39.000 0.021 0.000 1.360 305 F HN 0.143 nan 8.300 nan 0.000 0.469 306 L N 0.311 121.538 121.223 0.008 0.000 2.465 306 L HA 0.808 5.149 4.340 0.001 0.000 0.257 306 L C -1.696 175.298 176.870 0.206 0.000 0.988 306 L CA -1.102 53.636 54.840 -0.169 0.000 0.827 306 L CB 2.197 43.828 42.059 -0.713 0.000 1.397 306 L HN 0.730 nan 8.230 nan 0.000 0.410 307 I N 2.048 122.811 120.570 0.323 0.000 2.406 307 I HA 0.680 4.851 4.170 0.001 0.000 0.290 307 I C -0.361 176.106 176.117 0.583 0.000 0.999 307 I CA -0.565 61.047 61.300 0.521 0.000 1.124 307 I CB 1.544 39.942 38.000 0.664 0.000 1.289 307 I HN 0.849 nan 8.210 nan 0.000 0.441 308 R N 2.920 123.764 120.500 0.574 0.000 2.836 308 R HA 0.571 4.912 4.340 0.001 0.000 0.269 308 R C -1.503 175.085 176.300 0.480 0.000 1.010 308 R CA -1.039 55.326 56.100 0.442 0.000 0.930 308 R CB 1.317 31.779 30.300 0.270 0.000 1.218 308 R HN 0.239 nan 8.270 nan 0.000 0.473 309 D N 1.145 121.669 120.400 0.206 0.000 2.414 309 D HA 0.016 4.657 4.640 0.001 0.000 0.242 309 D C -0.201 176.093 176.300 -0.011 0.000 1.129 309 D CA 0.288 54.239 54.000 -0.081 0.000 0.885 309 D CB 1.356 42.082 40.800 -0.122 0.000 1.198 309 D HN 0.456 nan 8.370 nan 0.000 0.437 310 S N 1.027 116.690 115.700 -0.062 0.000 2.528 310 S HA 0.020 4.491 4.470 0.001 0.000 0.277 310 S C 1.108 175.691 174.600 -0.028 0.000 1.297 310 S CA -0.316 57.880 58.200 -0.007 0.000 1.052 310 S CB 0.631 63.834 63.200 0.006 0.000 0.917 310 S HN 0.290 nan 8.310 nan 0.000 0.492 311 E N 2.497 122.686 120.200 -0.018 0.000 2.051 311 E HA -0.097 4.254 4.350 0.001 0.000 0.189 311 E C 2.184 178.771 176.600 -0.022 0.000 0.979 311 E CA 1.338 57.725 56.400 -0.022 0.000 0.803 311 E CB -0.132 29.553 29.700 -0.024 0.000 0.761 311 E HN 0.900 nan 8.360 nan 0.000 0.451 312 S N 0.016 115.704 115.700 -0.021 0.000 2.419 312 S HA -0.063 4.407 4.470 0.001 0.000 0.233 312 S C 1.385 175.978 174.600 -0.011 0.000 1.016 312 S CA 0.619 58.809 58.200 -0.017 0.000 0.974 312 S CB 0.207 63.397 63.200 -0.016 0.000 0.786 312 S HN -0.004 nan 8.310 nan 0.000 0.492 313 S N 1.603 117.296 115.700 -0.012 0.000 2.293 313 S HA 0.481 4.952 4.470 0.001 0.000 0.154 313 S C -2.460 172.121 174.600 -0.032 0.000 1.602 313 S CA -1.376 56.818 58.200 -0.011 0.000 1.260 313 S CB 0.865 64.068 63.200 0.004 0.000 1.270 313 S HN 0.009 nan 8.310 nan 0.000 0.416 314 P HA -0.162 nan 4.420 nan 0.000 0.218 314 P C 0.986 178.229 177.300 -0.095 0.000 1.147 314 P CA 1.232 64.296 63.100 -0.060 0.000 0.827 314 P CB -0.051 31.628 31.700 -0.035 0.000 0.778 315 N N -2.116 116.542 118.700 -0.069 0.000 2.336 315 N HA -0.005 4.736 4.740 0.001 0.000 0.189 315 N C 0.117 175.573 175.510 -0.089 0.000 1.113 315 N CA 0.485 53.496 53.050 -0.064 0.000 0.858 315 N CB -0.319 38.166 38.487 -0.002 0.000 0.970 315 N HN 0.074 nan 8.380 nan 0.000 0.471 316 D N -0.286 120.048 120.400 -0.111 0.000 2.506 316 D HA 0.452 5.093 4.640 0.001 0.000 0.254 316 D C -0.584 175.597 176.300 -0.198 0.000 1.089 316 D CA -0.341 53.645 54.000 -0.024 0.000 1.050 316 D CB 0.902 41.738 40.800 0.059 0.000 1.221 316 D HN -0.091 nan 8.370 nan 0.000 0.589 317 F N -0.498 119.538 119.950 0.143 0.000 2.618 317 F HA 0.497 5.024 4.527 0.001 0.000 0.332 317 F C 0.427 176.331 175.800 0.172 0.000 1.061 317 F CA -0.749 57.370 58.000 0.199 0.000 0.974 317 F CB 1.965 41.116 39.000 0.251 0.000 1.310 317 F HN -0.003 nan 8.300 nan 0.000 0.491 318 S N 0.384 116.340 115.700 0.425 0.000 2.547 318 S HA 0.692 5.163 4.470 0.001 0.000 0.281 318 S C -1.639 173.179 174.600 0.364 0.000 1.118 318 S CA -0.568 57.825 58.200 0.323 0.000 0.947 318 S CB 1.404 64.750 63.200 0.243 0.000 1.053 318 S HN 0.335 nan 8.310 nan 0.000 0.482 319 V N 4.187 124.307 119.914 0.344 0.000 2.383 319 V HA 0.484 4.605 4.120 0.001 0.000 0.275 319 V C -0.113 176.186 176.094 0.342 0.000 1.036 319 V CA -0.360 62.149 62.300 0.348 0.000 0.889 319 V CB 1.318 33.312 31.823 0.284 0.000 0.985 319 V HN 0.880 nan 8.190 nan 0.000 0.459 320 S N 5.903 121.768 115.700 0.275 0.000 2.456 320 S HA 0.721 5.191 4.470 0.001 0.000 0.316 320 S C -0.692 173.972 174.600 0.107 0.000 1.089 320 S CA -0.403 57.867 58.200 0.116 0.000 1.101 320 S CB 1.322 64.621 63.200 0.164 0.000 0.995 320 S HN 0.553 nan 8.310 nan 0.000 0.468 321 L N 3.456 124.700 121.223 0.035 0.000 2.386 321 L HA 0.602 4.943 4.340 0.001 0.000 0.271 321 L C -0.651 176.230 176.870 0.019 0.000 0.993 321 L CA -0.489 54.424 54.840 0.122 0.000 0.819 321 L CB 1.618 43.827 42.059 0.249 0.000 1.294 321 L HN 0.539 nan 8.230 nan 0.000 0.414 322 K N 3.938 124.363 120.400 0.041 0.000 2.234 322 K HA 0.839 5.160 4.320 0.001 0.000 0.277 322 K C -1.375 175.250 176.600 0.043 0.000 1.038 322 K CA -0.211 56.083 56.287 0.012 0.000 0.888 322 K CB 0.974 33.474 32.500 0.001 0.000 1.091 322 K HN 0.814 nan 8.250 nan 0.000 0.467 323 A N 3.797 126.636 122.820 0.031 0.000 2.488 323 A HA 0.252 4.573 4.320 0.001 0.000 0.295 323 A C -1.012 176.589 177.584 0.028 0.000 1.045 323 A CA -0.630 51.432 52.037 0.042 0.000 0.703 323 A CB 1.355 20.392 19.000 0.062 0.000 1.271 323 A HN 0.735 nan 8.150 nan 0.000 0.400 324 Q N 0.770 120.588 119.800 0.029 0.000 2.417 324 Q HA -0.254 4.087 4.340 0.001 0.000 0.350 324 Q C 1.180 177.190 176.000 0.016 0.000 1.364 324 Q CA 2.002 57.819 55.803 0.023 0.000 1.024 324 Q CB -1.780 26.971 28.738 0.022 0.000 1.235 324 Q HN 2.506 nan 8.270 nan 0.000 0.388 325 G N -0.711 108.098 108.800 0.015 0.000 2.168 325 G HA2 -0.349 3.612 3.960 0.001 0.000 0.263 325 G HA3 -0.349 3.612 3.960 0.001 0.000 0.263 325 G C 0.140 175.038 174.900 -0.002 0.000 0.977 325 G CA 1.056 46.160 45.100 0.007 0.000 0.659 325 G HN 0.421 nan 8.290 nan 0.000 0.533 326 K N -0.410 119.987 120.400 -0.006 0.000 2.400 326 K HA 0.535 4.856 4.320 0.001 0.000 0.246 326 K C -0.794 175.781 176.600 -0.042 0.000 0.995 326 K CA -1.107 55.169 56.287 -0.017 0.000 0.840 326 K CB 1.136 33.628 32.500 -0.013 0.000 1.293 326 K HN 0.052 nan 8.250 nan 0.000 0.445 327 N N 1.874 120.531 118.700 -0.073 0.000 2.400 327 N HA 0.308 5.049 4.740 0.001 0.000 0.288 327 N C -1.094 174.246 175.510 -0.284 0.000 1.024 327 N CA -0.473 52.476 53.050 -0.168 0.000 0.894 327 N CB 1.647 40.044 38.487 -0.149 0.000 1.173 327 N HN 0.320 nan 8.380 nan 0.000 0.487 328 K N 1.065 121.226 120.400 -0.398 0.000 2.318 328 K HA 0.456 4.777 4.320 0.001 0.000 0.249 328 K C -0.983 175.126 176.600 -0.818 0.000 0.942 328 K CA -0.687 55.291 56.287 -0.515 0.000 0.808 328 K CB 1.947 34.229 32.500 -0.363 0.000 1.189 328 K HN 0.514 nan 8.250 nan 0.000 0.428 329 H N 1.944 120.669 119.070 -0.574 0.000 2.667 329 H HA 0.349 4.906 4.556 0.001 0.000 0.353 329 H C -1.131 173.819 175.328 -0.629 0.000 1.072 329 H CA -0.583 55.222 56.048 -0.406 0.000 1.214 329 H CB 1.072 30.740 29.762 -0.157 0.000 1.600 329 H HN 0.348 nan 8.280 nan 0.000 0.527 330 F N 1.394 121.433 119.950 0.149 0.000 2.493 330 F HA 0.282 4.809 4.527 0.000 0.000 0.329 330 F C 0.614 176.476 175.800 0.105 0.000 1.126 330 F CA -0.835 57.220 58.000 0.091 0.000 0.937 330 F CB 1.833 40.857 39.000 0.041 0.000 1.146 330 F HN 0.218 nan 8.300 nan 0.000 0.442 331 K N 2.418 122.958 120.400 0.233 0.000 2.298 331 K HA 0.593 4.914 4.320 0.001 0.000 0.280 331 K C -1.223 175.480 176.600 0.171 0.000 1.032 331 K CA -0.287 56.107 56.287 0.178 0.000 0.958 331 K CB 1.000 33.571 32.500 0.119 0.000 0.978 331 K HN 0.530 nan 8.250 nan 0.000 0.472 332 V N 5.081 125.105 119.914 0.183 0.000 2.376 332 V HA 0.145 4.266 4.120 0.001 0.000 0.287 332 V C -0.292 175.901 176.094 0.165 0.000 1.015 332 V CA -0.778 61.610 62.300 0.146 0.000 0.834 332 V CB 1.283 33.187 31.823 0.135 0.000 1.001 332 V HN 0.794 nan 8.190 nan 0.000 0.428 333 Q N 4.460 124.323 119.800 0.106 0.000 2.286 333 Q HA 0.493 4.833 4.340 0.001 0.000 0.257 333 Q C -1.179 174.880 176.000 0.098 0.000 0.941 333 Q CA -0.352 55.509 55.803 0.097 0.000 0.912 333 Q CB 1.457 30.230 28.738 0.059 0.000 1.192 333 Q HN 0.710 nan 8.270 nan 0.000 0.410 334 L N 4.735 126.036 121.223 0.129 0.000 2.296 334 L HA 0.452 4.793 4.340 0.001 0.000 0.286 334 L C -0.965 175.951 176.870 0.076 0.000 1.023 334 L CA -0.497 54.416 54.840 0.122 0.000 0.812 334 L CB 1.116 43.310 42.059 0.225 0.000 1.223 334 L HN 0.675 nan 8.230 nan 0.000 0.421 335 K N 5.482 125.908 120.400 0.044 0.000 2.347 335 K HA 0.164 4.485 4.320 0.001 0.000 0.262 335 K C -0.314 176.303 176.600 0.028 0.000 1.052 335 K CA -0.642 55.663 56.287 0.029 0.000 0.946 335 K CB 0.940 33.445 32.500 0.009 0.000 1.220 335 K HN 0.560 nan 8.250 nan 0.000 0.450 336 E N 1.922 122.150 120.200 0.047 0.000 2.953 336 E HA -0.137 4.214 4.350 0.001 0.000 0.283 336 E C -0.204 176.411 176.600 0.025 0.000 0.931 336 E CA 0.476 56.910 56.400 0.057 0.000 0.979 336 E CB -0.399 29.342 29.700 0.068 0.000 0.976 336 E HN 0.567 nan 8.360 nan 0.000 0.486 337 T N -0.705 113.864 114.554 0.026 0.000 2.946 337 T HA 0.289 4.640 4.350 0.001 0.000 0.311 337 T C 0.322 174.999 174.700 -0.038 0.000 1.063 337 T CA -0.744 61.326 62.100 -0.050 0.000 1.139 337 T CB 0.666 69.513 68.868 -0.035 0.000 0.994 337 T HN 0.366 nan 8.240 nan 0.000 0.547 338 V N 3.676 123.505 119.914 -0.142 0.000 2.483 338 V HA 0.343 4.464 4.120 0.001 0.000 0.297 338 V C -1.107 174.877 176.094 -0.183 0.000 1.027 338 V CA -1.090 61.176 62.300 -0.057 0.000 0.855 338 V CB 1.098 32.903 31.823 -0.030 0.000 0.995 338 V HN 0.905 nan 8.190 nan 0.000 0.424 339 Y N 3.274 123.643 120.300 0.116 0.000 2.385 339 Y HA 0.513 5.063 4.550 0.002 0.000 0.341 339 Y C 0.413 176.422 175.900 0.182 0.000 0.965 339 Y CA -0.246 57.940 58.100 0.142 0.000 1.180 339 Y CB 1.556 40.118 38.460 0.172 0.000 1.139 339 Y HN 0.713 nan 8.280 nan 0.000 0.502 340 C N 7.279 126.707 119.300 0.213 0.000 2.303 340 C HA 0.806 5.267 4.460 0.001 0.000 0.326 340 C C -0.438 174.663 174.990 0.185 0.000 1.285 340 C CA -0.823 58.298 59.018 0.171 0.000 1.675 340 C CB -0.921 26.864 27.740 0.076 0.000 2.289 340 C HN 0.921 nan 8.230 nan 0.000 0.512 341 I N 6.921 127.622 120.570 0.218 0.000 2.571 341 I HA 0.610 4.780 4.170 0.001 0.000 0.289 341 I C 0.780 176.992 176.117 0.159 0.000 1.115 341 I CA 1.108 62.510 61.300 0.170 0.000 1.045 341 I CB 1.512 39.616 38.000 0.172 0.000 1.238 341 I HN 1.155 nan 8.210 nan 0.000 0.424 342 G N 6.704 115.563 108.800 0.099 0.000 2.651 342 G HA2 -0.310 3.650 3.960 0.001 0.000 0.315 342 G HA3 -0.310 3.650 3.960 0.001 0.000 0.315 342 G C 0.391 175.342 174.900 0.085 0.000 1.258 342 G CA 0.491 45.647 45.100 0.093 0.000 1.002 342 G HN 0.630 nan 8.290 nan 0.000 0.551 343 Q N 1.439 121.293 119.800 0.089 0.000 2.280 343 Q HA 0.199 4.540 4.340 0.001 0.000 0.201 343 Q C 1.293 177.305 176.000 0.021 0.000 0.890 343 Q CA 0.439 56.272 55.803 0.051 0.000 0.947 343 Q CB 0.543 29.308 28.738 0.045 0.000 1.081 343 Q HN 0.569 nan 8.270 nan 0.000 0.502 344 R N 0.225 120.752 120.500 0.045 0.000 2.832 344 R HA 0.578 4.919 4.340 0.001 0.000 0.271 344 R C -0.375 175.829 176.300 -0.159 0.000 0.996 344 R CA -0.597 55.434 56.100 -0.115 0.000 0.977 344 R CB 1.662 31.877 30.300 -0.141 0.000 1.168 344 R HN -0.162 nan 8.270 nan 0.000 0.482 345 K N 1.443 121.577 120.400 -0.445 0.000 2.427 345 K HA 0.493 4.814 4.320 0.001 0.000 0.252 345 K C -1.391 174.841 176.600 -0.612 0.000 0.931 345 K CA -0.492 55.626 56.287 -0.281 0.000 0.793 345 K CB 1.750 34.161 32.500 -0.149 0.000 1.211 345 K HN 0.272 nan 8.250 nan 0.000 0.426 346 F N -0.310 119.694 119.950 0.090 0.000 2.588 346 F HA 0.251 4.779 4.527 0.001 0.000 0.310 346 F C 1.265 177.173 175.800 0.181 0.000 1.082 346 F CA -0.760 57.296 58.000 0.093 0.000 0.929 346 F CB 2.244 41.290 39.000 0.076 0.000 1.254 346 F HN 0.459 nan 8.300 nan 0.000 0.455 347 S N -0.398 115.490 115.700 0.314 0.000 2.501 347 S HA 0.057 4.527 4.470 0.001 0.000 0.220 347 S C 0.414 175.226 174.600 0.355 0.000 0.997 347 S CA 1.017 59.381 58.200 0.274 0.000 0.919 347 S CB -0.144 63.156 63.200 0.167 0.000 0.778 347 S HN 0.786 nan 8.310 nan 0.000 0.523 348 T N -2.111 112.597 114.554 0.258 0.000 2.883 348 T HA 0.478 4.829 4.350 0.001 0.000 0.301 348 T C 0.493 175.007 174.700 -0.310 0.000 1.158 348 T CA -0.681 61.441 62.100 0.037 0.000 1.007 348 T CB 1.201 70.087 68.868 0.031 0.000 1.186 348 T HN -0.057 nan 8.240 nan 0.000 0.499 349 M N 0.814 120.008 119.600 -0.676 0.000 2.229 349 M HA 0.096 4.577 4.480 0.001 0.000 0.264 349 M C 1.776 177.902 176.300 -0.289 0.000 1.063 349 M CA 1.740 56.678 55.300 -0.603 0.000 1.114 349 M CB -0.952 31.306 32.600 -0.571 0.000 1.387 349 M HN 0.833 nan 8.290 nan 0.000 0.420 350 E N 0.048 120.137 120.200 -0.184 0.000 2.077 350 E HA -0.206 4.145 4.350 0.001 0.000 0.193 350 E C 1.907 178.445 176.600 -0.102 0.000 0.989 350 E CA 1.848 58.183 56.400 -0.108 0.000 0.800 350 E CB -0.261 29.404 29.700 -0.059 0.000 0.746 350 E HN 0.614 nan 8.360 nan 0.000 0.452 351 E N 0.472 120.621 120.200 -0.085 0.000 2.085 351 E HA -0.190 4.160 4.350 0.001 0.000 0.194 351 E C 2.134 178.553 176.600 -0.301 0.000 0.994 351 E CA 0.865 57.233 56.400 -0.053 0.000 0.801 351 E CB -0.181 29.593 29.700 0.124 0.000 0.743 351 E HN 0.202 nan 8.360 nan 0.000 0.453 352 L N 0.667 121.544 121.223 -0.577 0.000 1.990 352 L HA -0.243 4.097 4.340 0.001 0.000 0.213 352 L C 2.331 178.996 176.870 -0.341 0.000 1.072 352 L CA 1.295 55.548 54.840 -0.977 0.000 0.755 352 L CB -0.252 41.453 42.059 -0.590 0.000 0.889 352 L HN 0.028 nan 8.230 nan 0.000 0.432 353 V N 0.128 119.938 119.914 -0.173 0.000 2.252 353 V HA -0.298 3.823 4.120 0.001 0.000 0.249 353 V C 2.655 178.751 176.094 0.003 0.000 1.056 353 V CA 2.098 64.377 62.300 -0.035 0.000 1.022 353 V CB -0.705 31.093 31.823 -0.042 0.000 0.641 353 V HN 0.511 nan 8.190 nan 0.000 0.445 354 E N -0.436 119.746 120.200 -0.031 0.000 2.085 354 E HA -0.273 4.078 4.350 0.001 0.000 0.194 354 E C 2.104 178.697 176.600 -0.010 0.000 0.994 354 E CA 1.913 58.310 56.400 -0.005 0.000 0.801 354 E CB -0.568 29.132 29.700 -0.001 0.000 0.743 354 E HN 0.835 nan 8.360 nan 0.000 0.453 355 H N -0.532 118.436 119.070 -0.170 0.000 2.352 355 H HA -0.168 4.388 4.556 0.001 0.000 0.299 355 H C 1.220 176.370 175.328 -0.297 0.000 1.097 355 H CA 1.714 57.610 56.048 -0.254 0.000 1.311 355 H CB -0.149 29.375 29.762 -0.397 0.000 1.377 355 H HN 0.133 nan 8.280 nan 0.000 0.504 356 Y N 0.130 120.464 120.300 0.056 0.000 2.529 356 Y HA 0.121 4.672 4.550 0.001 0.000 0.290 356 Y C 1.889 177.845 175.900 0.093 0.000 1.177 356 Y CA 0.244 58.377 58.100 0.055 0.000 1.305 356 Y CB 0.211 38.707 38.460 0.060 0.000 1.047 356 Y HN 0.182 nan 8.280 nan 0.000 0.522 357 K N -0.423 120.075 120.400 0.164 0.000 2.262 357 K HA -0.037 4.284 4.320 0.001 0.000 0.200 357 K C 1.449 178.132 176.600 0.139 0.000 1.049 357 K CA 0.849 57.226 56.287 0.149 0.000 0.979 357 K CB 0.233 32.773 32.500 0.067 0.000 0.773 357 K HN 0.071 nan 8.250 nan 0.000 0.474 358 K N -0.117 120.324 120.400 0.068 0.000 2.313 358 K HA 0.185 4.505 4.320 0.001 0.000 0.197 358 K C 0.253 176.933 176.600 0.134 0.000 1.061 358 K CA 0.243 56.549 56.287 0.033 0.000 0.980 358 K CB 0.858 33.320 32.500 -0.062 0.000 0.888 358 K HN 0.012 nan 8.250 nan 0.000 0.502 359 A N 1.921 124.735 122.820 -0.011 0.000 2.337 359 A HA 0.571 4.892 4.320 0.001 0.000 0.331 359 A C -2.655 174.924 177.584 -0.009 0.000 1.137 359 A CA -1.992 50.026 52.037 -0.031 0.000 0.807 359 A CB 0.526 19.329 19.000 -0.327 0.000 1.250 359 A HN -0.108 nan 8.150 nan 0.000 0.468 360 P HA 0.149 nan 4.420 nan 0.000 0.276 360 P C 0.461 177.806 177.300 0.074 0.000 1.230 360 P CA -0.022 62.810 63.100 -0.447 0.000 0.776 360 P CB 1.078 32.462 31.700 -0.526 0.000 0.888 361 I N 2.142 122.740 120.570 0.046 0.000 3.059 361 I HA 0.091 4.262 4.170 0.001 0.000 0.270 361 I C -0.115 176.025 176.117 0.039 0.000 1.238 361 I CA 0.586 61.825 61.300 -0.103 0.000 1.478 361 I CB 0.110 37.947 38.000 -0.272 0.000 1.097 361 I HN 0.172 nan 8.210 nan 0.000 0.455 362 F N -0.168 119.708 119.950 -0.123 0.000 2.604 362 F HA 0.387 4.914 4.527 0.001 0.000 0.316 362 F C -1.028 174.718 175.800 -0.090 0.000 1.136 362 F CA -0.565 57.383 58.000 -0.087 0.000 0.989 362 F CB 1.545 40.499 39.000 -0.077 0.000 1.258 362 F HN -0.413 nan 8.300 nan 0.000 0.451 363 T N 4.219 118.298 114.554 -0.792 0.000 2.786 363 T HA 0.476 4.827 4.350 0.001 0.000 0.283 363 T C -0.239 173.835 174.700 -1.044 0.000 0.992 363 T CA -0.577 61.139 62.100 -0.641 0.000 0.954 363 T CB 1.221 69.880 68.868 -0.348 0.000 0.934 363 T HN 0.711 nan 8.240 nan 0.000 0.440 364 S N 2.498 117.807 115.700 -0.652 0.000 2.617 364 S HA 0.199 4.670 4.470 0.001 0.000 0.259 364 S C 1.017 175.483 174.600 -0.223 0.000 1.301 364 S CA -0.536 57.438 58.200 -0.376 0.000 0.984 364 S CB 0.589 63.785 63.200 -0.007 0.000 0.954 364 S HN 0.709 nan 8.310 nan 0.000 0.572 365 E N 0.010 120.154 120.200 -0.093 0.000 2.427 365 E HA -0.103 4.247 4.350 0.001 0.000 0.196 365 E C 1.758 178.337 176.600 -0.035 0.000 1.028 365 E CA 0.730 57.097 56.400 -0.056 0.000 0.864 365 E CB -0.126 29.565 29.700 -0.015 0.000 0.813 365 E HN 0.835 nan 8.360 nan 0.000 0.514 366 Q N -0.207 119.578 119.800 -0.024 0.000 2.403 366 Q HA 0.068 4.409 4.340 0.001 0.000 0.203 366 Q C 1.139 177.126 176.000 -0.022 0.000 0.932 366 Q CA 0.899 56.696 55.803 -0.011 0.000 0.945 366 Q CB 0.452 29.195 28.738 0.008 0.000 1.045 366 Q HN 0.113 nan 8.270 nan 0.000 0.511 367 G N -0.055 108.714 108.800 -0.052 0.000 2.159 367 G HA2 -0.323 3.638 3.960 0.001 0.000 0.256 367 G HA3 -0.323 3.638 3.960 0.001 0.000 0.256 367 G C -0.317 174.556 174.900 -0.045 0.000 0.977 367 G CA 0.155 45.221 45.100 -0.056 0.000 0.652 367 G HN 0.466 nan 8.290 nan 0.000 0.531 368 E N 1.105 121.283 120.200 -0.037 0.000 2.265 368 E HA 0.238 4.589 4.350 0.001 0.000 0.272 368 E C 0.305 176.890 176.600 -0.025 0.000 1.067 368 E CA -0.028 56.374 56.400 0.003 0.000 0.900 368 E CB 0.241 29.965 29.700 0.039 0.000 1.017 368 E HN 0.347 nan 8.360 nan 0.000 0.431 369 K N 4.627 125.031 120.400 0.006 0.000 2.227 369 K HA 0.323 4.644 4.320 0.001 0.000 0.280 369 K C -0.336 176.254 176.600 -0.017 0.000 1.041 369 K CA -0.306 55.937 56.287 -0.074 0.000 0.905 369 K CB 0.907 33.380 32.500 -0.045 0.000 1.068 369 K HN 0.355 nan 8.250 nan 0.000 0.470 370 L N 4.357 125.527 121.223 -0.088 0.000 2.307 370 L HA 0.457 4.798 4.340 0.001 0.000 0.284 370 L C -0.794 176.006 176.870 -0.118 0.000 1.023 370 L CA -1.012 53.852 54.840 0.041 0.000 0.810 370 L CB 0.368 42.511 42.059 0.141 0.000 1.231 370 L HN 0.502 nan 8.230 nan 0.000 0.423 371 Y N 2.018 122.368 120.300 0.084 0.000 2.562 371 Y HA 0.517 5.068 4.550 0.001 0.000 0.343 371 Y C 0.124 176.064 175.900 0.067 0.000 1.025 371 Y CA -0.919 57.233 58.100 0.086 0.000 1.082 371 Y CB 1.592 40.089 38.460 0.062 0.000 1.264 371 Y HN 0.323 nan 8.280 nan 0.000 0.478 372 L N 1.541 122.907 121.223 0.239 0.000 2.417 372 L HA 0.252 4.593 4.340 0.001 0.000 0.268 372 L C 0.256 177.207 176.870 0.134 0.000 1.158 372 L CA -0.164 54.764 54.840 0.147 0.000 0.819 372 L CB 0.686 42.824 42.059 0.131 0.000 1.112 372 L HN 0.637 nan 8.230 nan 0.000 0.458 373 V N 1.322 121.286 119.914 0.084 0.000 3.001 373 V HA 0.150 4.271 4.120 0.001 0.000 0.228 373 V C -0.015 176.104 176.094 0.042 0.000 1.204 373 V CA 0.529 62.860 62.300 0.052 0.000 1.247 373 V CB 0.596 32.439 31.823 0.033 0.000 1.093 373 V HN 0.937 nan 8.190 nan 0.000 0.504 374 K N 0.302 120.722 120.400 0.034 0.000 2.579 374 K HA 0.375 4.696 4.320 0.001 0.000 0.284 374 K C -0.824 175.798 176.600 0.036 0.000 0.990 374 K CA -0.770 55.545 56.287 0.047 0.000 0.880 374 K CB 1.178 33.692 32.500 0.024 0.000 1.488 374 K HN 0.330 nan 8.250 nan 0.000 0.425 375 H N 1.276 120.348 119.070 0.003 0.000 2.897 375 H HA 0.096 4.653 4.556 0.001 0.000 0.347 375 H C -0.715 174.614 175.328 0.000 0.000 1.068 375 H CA -0.383 55.665 56.048 -0.000 0.000 1.426 375 H CB 0.798 30.557 29.762 -0.004 0.000 1.410 375 H HN 0.519 nan 8.280 nan 0.000 0.597 376 L N 4.179 125.323 121.223 -0.131 0.000 2.418 376 L HA 0.043 4.383 4.340 0.001 0.000 0.274 376 L C 0.244 176.999 176.870 -0.192 0.000 1.135 376 L CA 0.089 54.827 54.840 -0.170 0.000 0.870 376 L CB 0.433 42.464 42.059 -0.048 0.000 1.154 376 L HN 0.806 nan 8.230 nan 0.000 0.462 377 S N 3.700 119.223 115.700 -0.294 0.000 2.533 377 S HA 0.728 5.199 4.470 0.001 0.000 0.282 377 S C 0.151 174.766 174.600 0.025 0.000 1.304 377 S CA 0.040 58.183 58.200 -0.095 0.000 1.063 377 S CB 0.447 63.599 63.200 -0.081 0.000 0.881 377 S HN 1.273 nan 8.310 nan 0.000 0.493 378 S N 0.000 115.752 115.700 0.087 0.000 2.498 378 S HA 0.000 4.471 4.470 0.001 0.000 0.327 378 S CA 0.000 nan 58.200 nan 0.000 1.107 378 S CB 0.000 nan 63.200 nan 0.000 0.593 378 S HN 0.000 nan 8.310 nan 0.000 0.517