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 3p3d_1_A DATA FIRST_RESID 266 DATA SEQUENCE LAILVFGYPE TMANQVIAYF QEFGTILEDF EVLRKPXXXX XXXXXXXFVP DATA SEQUENCE IFSGNSWTKI TYDNPASAVD ALLENGAVFN GVLLGVIPYT KDAVERLQ 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 266 L HA 0.000 nan 4.340 nan 0.000 0.249 266 L C 0.000 176.983 176.870 0.188 0.000 1.165 266 L CA 0.000 54.929 54.840 0.148 0.000 0.813 266 L CB 0.000 42.133 42.059 0.123 0.000 0.961 267 A N 1.848 124.760 122.820 0.154 0.000 2.311 267 A HA 0.925 5.252 4.320 0.012 0.000 0.334 267 A C -0.492 177.217 177.584 0.209 0.000 1.139 267 A CA -0.456 51.651 52.037 0.115 0.000 0.830 267 A CB 1.546 20.495 19.000 -0.084 0.000 1.234 267 A HN 0.287 nan 8.150 nan 0.000 0.483 268 I N -1.662 119.019 120.570 0.186 0.000 2.934 268 I HA 0.684 4.861 4.170 0.012 0.000 0.306 268 I C -1.415 174.823 176.117 0.202 0.000 1.110 268 I CA -1.094 60.326 61.300 0.200 0.000 1.019 268 I CB 1.979 40.087 38.000 0.180 0.000 1.227 268 I HN 0.447 nan 8.210 nan 0.000 0.434 269 L N 4.919 126.278 121.223 0.227 0.000 2.272 269 L HA 0.557 4.904 4.340 0.012 0.000 0.289 269 L C -0.111 176.920 176.870 0.267 0.000 1.032 269 L CA -1.002 54.007 54.840 0.282 0.000 0.810 269 L CB 1.605 43.815 42.059 0.252 0.000 1.205 269 L HN 0.563 nan 8.230 nan 0.000 0.422 270 V N 1.549 121.573 119.914 0.183 0.000 2.472 270 V HA 0.766 4.893 4.120 0.012 0.000 0.290 270 V C -0.558 175.767 176.094 0.385 0.000 1.037 270 V CA -0.480 61.851 62.300 0.053 0.000 0.908 270 V CB 1.267 32.840 31.823 -0.417 0.000 0.985 270 V HN 0.626 nan 8.190 nan 0.000 0.454 271 F N 0.951 121.022 119.950 0.203 0.000 2.686 271 F HA 0.947 5.480 4.527 0.009 0.000 0.311 271 F C 0.515 176.364 175.800 0.081 0.000 1.128 271 F CA -0.503 57.574 58.000 0.129 0.000 0.946 271 F CB 1.216 40.269 39.000 0.088 0.000 1.336 271 F HN 1.331 nan 8.300 nan 0.000 0.457 272 G N 0.322 109.194 108.800 0.121 0.000 2.163 272 G HA2 -0.173 3.794 3.960 0.012 0.000 0.213 272 G HA3 -0.173 3.794 3.960 0.012 0.000 0.213 272 G C -0.686 174.245 174.900 0.052 0.000 0.991 272 G CA -0.052 45.109 45.100 0.102 0.000 0.653 272 G HN 1.484 nan 8.290 nan 0.000 0.518 273 Y N -0.606 119.759 120.300 0.109 0.000 2.419 273 Y HA 0.793 5.349 4.550 0.010 0.000 0.328 273 Y C -2.361 173.588 175.900 0.082 0.000 1.162 273 Y CA -3.794 54.358 58.100 0.086 0.000 1.174 273 Y CB 0.473 38.977 38.460 0.073 0.000 1.228 273 Y HN 0.013 nan 8.280 nan 0.000 0.473 274 P HA 0.170 nan 4.420 nan 0.000 0.268 274 P C 0.767 178.212 177.300 0.242 0.000 1.205 274 P CA 0.704 63.897 63.100 0.156 0.000 0.771 274 P CB 0.819 32.593 31.700 0.125 0.000 0.858 275 E N 1.297 121.588 120.200 0.152 0.000 2.160 275 E HA -0.236 4.121 4.350 0.012 0.000 0.195 275 E C 1.903 178.593 176.600 0.150 0.000 0.991 275 E CA 2.227 58.730 56.400 0.171 0.000 0.810 275 E CB -1.720 28.029 29.700 0.083 0.000 0.742 275 E HN 0.501 nan 8.360 nan 0.000 0.466 276 T N -1.084 113.537 114.554 0.111 0.000 2.897 276 T HA -0.060 4.297 4.350 0.012 0.000 0.271 276 T C 1.726 176.472 174.700 0.077 0.000 1.084 276 T CA 1.484 63.631 62.100 0.078 0.000 1.123 276 T CB -0.324 68.581 68.868 0.062 0.000 0.865 276 T HN 0.492 nan 8.240 nan 0.000 0.496 277 M N -0.611 119.059 119.600 0.117 0.000 2.371 277 M HA 0.342 4.829 4.480 0.012 0.000 0.246 277 M C 2.101 178.366 176.300 -0.057 0.000 1.103 277 M CA 0.049 55.396 55.300 0.078 0.000 1.010 277 M CB 0.066 32.755 32.600 0.147 0.000 1.457 277 M HN 0.287 nan 8.290 nan 0.000 0.486 278 A N 1.357 124.126 122.820 -0.084 0.000 1.884 278 A HA -0.232 4.095 4.320 0.012 0.000 0.219 278 A C 1.701 179.100 177.584 -0.308 0.000 1.197 278 A CA 2.197 54.035 52.037 -0.331 0.000 0.637 278 A CB -0.818 18.139 19.000 -0.072 0.000 0.827 278 A HN 0.541 nan 8.150 nan 0.000 0.450 279 N N -0.230 118.379 118.700 -0.152 0.000 2.166 279 N HA -0.151 4.596 4.740 0.012 0.000 0.186 279 N C 1.887 177.352 175.510 -0.075 0.000 1.019 279 N CA 1.561 54.538 53.050 -0.121 0.000 0.856 279 N CB -0.492 37.965 38.487 -0.050 0.000 0.993 279 N HN 0.703 nan 8.380 nan 0.000 0.426 280 Q N 0.077 119.867 119.800 -0.017 0.000 2.170 280 Q HA -0.039 4.308 4.340 0.012 0.000 0.203 280 Q C 1.981 178.041 176.000 0.100 0.000 0.976 280 Q CA 0.942 56.804 55.803 0.099 0.000 0.858 280 Q CB 0.067 28.916 28.738 0.184 0.000 0.907 280 Q HN 0.172 nan 8.270 nan 0.000 0.433 281 V N 0.717 120.573 119.914 -0.097 0.000 2.323 281 V HA -0.215 3.912 4.120 0.012 0.000 0.244 281 V C 2.092 178.170 176.094 -0.026 0.000 1.041 281 V CA 1.359 63.519 62.300 -0.233 0.000 1.025 281 V CB -0.357 31.156 31.823 -0.517 0.000 0.656 281 V HN 0.313 nan 8.190 nan 0.000 0.451 282 I N 0.676 121.135 120.570 -0.186 0.000 2.179 282 I HA -0.255 3.922 4.170 0.012 0.000 0.242 282 I C 2.704 178.805 176.117 -0.026 0.000 1.088 282 I CA 1.586 62.764 61.300 -0.204 0.000 1.357 282 I CB -0.614 37.071 38.000 -0.526 0.000 1.051 282 I HN 0.280 nan 8.210 nan 0.000 0.409 283 A N 0.220 123.031 122.820 -0.015 0.000 1.883 283 A HA -0.310 4.017 4.320 0.012 0.000 0.217 283 A C 2.323 179.932 177.584 0.042 0.000 1.186 283 A CA 1.895 53.948 52.037 0.026 0.000 0.624 283 A CB -1.176 17.851 19.000 0.046 0.000 0.822 283 A HN 0.556 nan 8.150 nan 0.000 0.444 284 Y N -0.696 119.565 120.300 -0.064 0.000 2.165 284 Y HA -0.211 4.347 4.550 0.013 0.000 0.286 284 Y C 1.787 177.502 175.900 -0.309 0.000 1.155 284 Y CA 1.871 59.860 58.100 -0.186 0.000 1.164 284 Y CB -0.489 37.767 38.460 -0.340 0.000 0.978 284 Y HN 0.261 nan 8.280 nan 0.000 0.513 285 F N 0.619 120.498 119.950 -0.120 0.000 2.604 285 F HA -0.115 4.418 4.527 0.011 0.000 0.298 285 F C 2.539 178.352 175.800 0.021 0.000 1.131 285 F CA 1.422 59.428 58.000 0.011 0.000 1.457 285 F CB -0.519 38.606 39.000 0.209 0.000 1.095 285 F HN 0.201 nan 8.300 nan 0.000 0.574 286 Q N 0.745 120.560 119.800 0.025 0.000 2.291 286 Q HA -0.199 4.148 4.340 0.012 0.000 0.205 286 Q C 1.652 177.562 176.000 -0.150 0.000 0.970 286 Q CA 1.295 57.112 55.803 0.024 0.000 0.876 286 Q CB -0.119 28.620 28.738 0.003 0.000 0.935 286 Q HN 0.471 nan 8.270 nan 0.000 0.455 287 E N -0.572 119.332 120.200 -0.494 0.000 2.333 287 E HA -0.169 4.188 4.350 0.012 0.000 0.198 287 E C 0.905 177.093 176.600 -0.686 0.000 1.007 287 E CA 0.694 56.688 56.400 -0.676 0.000 0.845 287 E CB 0.045 29.129 29.700 -1.027 0.000 0.766 287 E HN 0.439 nan 8.360 nan 0.000 0.507 288 F N -0.282 119.583 119.950 -0.141 0.000 2.698 288 F HA 0.288 4.821 4.527 0.011 0.000 0.295 288 F C 1.173 176.842 175.800 -0.219 0.000 1.124 288 F CA 0.407 58.282 58.000 -0.210 0.000 1.426 288 F CB 0.748 39.577 39.000 -0.286 0.000 1.120 288 F HN -0.095 nan 8.300 nan 0.000 0.583 289 G N -1.058 107.805 108.800 0.105 0.000 2.325 289 G HA2 0.240 4.207 3.960 0.012 0.000 0.297 289 G HA3 0.240 4.207 3.960 0.012 0.000 0.297 289 G C -1.116 173.974 174.900 0.317 0.000 1.448 289 G CA -1.074 44.127 45.100 0.168 0.000 0.838 289 G HN -0.241 nan 8.290 nan 0.000 0.579 290 T N 1.009 115.697 114.554 0.222 0.000 2.902 290 T HA 0.337 4.695 4.350 0.012 0.000 0.301 290 T C 0.764 175.572 174.700 0.180 0.000 1.012 290 T CA 0.583 62.780 62.100 0.161 0.000 1.151 290 T CB 0.080 69.007 68.868 0.098 0.000 0.946 290 T HN 0.389 nan 8.240 nan 0.000 0.542 291 I N 3.972 124.589 120.570 0.077 0.000 2.385 291 I HA 0.210 4.387 4.170 0.012 0.000 0.294 291 I C 1.241 177.326 176.117 -0.053 0.000 0.988 291 I CA -0.506 60.770 61.300 -0.041 0.000 1.265 291 I CB 1.453 39.442 38.000 -0.017 0.000 1.388 291 I HN 0.590 nan 8.210 nan 0.000 0.480 292 L N 3.462 124.619 121.223 -0.111 0.000 2.202 292 L HA 0.052 4.399 4.340 0.012 0.000 0.205 292 L C 0.699 177.414 176.870 -0.259 0.000 1.083 292 L CA 0.443 55.199 54.840 -0.140 0.000 0.790 292 L CB -0.220 41.763 42.059 -0.126 0.000 0.942 292 L HN 0.599 nan 8.230 nan 0.000 0.452 293 E N 0.810 120.807 120.200 -0.339 0.000 2.467 293 E HA -0.142 4.215 4.350 0.012 0.000 0.264 293 E C -0.059 176.212 176.600 -0.548 0.000 1.020 293 E CA 0.360 56.395 56.400 -0.609 0.000 0.945 293 E CB 0.203 29.341 29.700 -0.937 0.000 0.942 293 E HN -0.014 nan 8.360 nan 0.000 0.449 294 D N 2.579 122.621 120.400 -0.597 0.000 2.896 294 D HA 0.073 4.720 4.640 0.012 0.000 0.240 294 D C -1.013 175.092 176.300 -0.325 0.000 1.193 294 D CA -0.333 53.458 54.000 -0.348 0.000 0.983 294 D CB -0.627 40.032 40.800 -0.235 0.000 1.074 294 D HN 0.166 nan 8.370 nan 0.000 0.496 295 F N 0.566 120.455 119.950 -0.101 0.000 2.471 295 F HA 0.279 4.813 4.527 0.012 0.000 0.353 295 F C 2.159 177.928 175.800 -0.051 0.000 1.113 295 F CA 0.073 58.027 58.000 -0.077 0.000 1.262 295 F CB 0.281 39.235 39.000 -0.076 0.000 1.146 295 F HN 0.274 nan 8.300 nan 0.000 0.578 296 E N 1.719 122.009 120.200 0.149 0.000 2.097 296 E HA -0.163 4.194 4.350 0.012 0.000 0.196 296 E C 2.095 178.738 176.600 0.070 0.000 1.000 296 E CA 1.807 58.254 56.400 0.077 0.000 0.804 296 E CB -1.000 28.735 29.700 0.059 0.000 0.740 296 E HN 0.522 nan 8.360 nan 0.000 0.454 297 V N 0.070 120.032 119.914 0.081 0.000 3.141 297 V HA 0.013 4.140 4.120 0.012 0.000 0.265 297 V C 1.966 178.090 176.094 0.050 0.000 1.126 297 V CA 1.276 63.604 62.300 0.047 0.000 1.141 297 V CB -0.271 31.562 31.823 0.017 0.000 0.743 297 V HN 0.602 nan 8.190 nan 0.000 0.492 298 L N -0.398 120.873 121.223 0.080 0.000 2.607 298 L HA 0.281 4.628 4.340 0.012 0.000 0.228 298 L C 1.215 178.109 176.870 0.041 0.000 1.123 298 L CA -0.045 54.833 54.840 0.064 0.000 0.890 298 L CB -0.160 41.957 42.059 0.096 0.000 1.103 298 L HN 0.080 nan 8.230 nan 0.000 0.468 299 R N 1.685 122.206 120.500 0.035 0.000 2.267 299 R HA 0.189 4.536 4.340 0.012 0.000 0.319 299 R C 0.033 176.343 176.300 0.016 0.000 1.067 299 R CA -0.038 56.074 56.100 0.021 0.000 0.936 299 R CB 0.717 31.028 30.300 0.018 0.000 1.006 299 R HN 0.082 nan 8.270 nan 0.000 0.452 300 K N 3.304 123.711 120.400 0.012 0.000 2.155 300 K HA 0.434 4.761 4.320 0.012 0.000 0.237 300 K C -1.905 174.700 176.600 0.008 0.000 1.040 300 K CA -1.159 55.134 56.287 0.009 0.000 0.912 300 K CB 0.348 32.853 32.500 0.008 0.000 1.137 300 K HN 0.510 nan 8.250 nan 0.000 0.498 314 V N 4.122 123.732 119.914 -0.506 0.000 2.667 314 V HA 0.876 5.003 4.120 0.012 0.000 0.308 314 V C -2.655 172.957 176.094 -0.802 0.000 1.048 314 V CA -2.075 59.981 62.300 -0.407 0.000 0.928 314 V CB 1.480 33.143 31.823 -0.267 0.000 1.004 314 V HN 0.533 nan 8.190 nan 0.000 0.444 315 P HA 0.513 nan 4.420 nan 0.000 0.284 315 P C -0.508 176.499 177.300 -0.487 0.000 1.258 315 P CA -0.582 62.264 63.100 -0.423 0.000 0.824 315 P CB 1.285 32.871 31.700 -0.190 0.000 1.038 316 I N 2.251 122.524 120.570 -0.495 0.000 2.379 316 I HA 0.146 4.323 4.170 0.012 0.000 0.290 316 I C 0.011 175.891 176.117 -0.395 0.000 1.063 316 I CA -0.105 60.951 61.300 -0.407 0.000 1.351 316 I CB -0.294 37.480 38.000 -0.376 0.000 1.410 316 I HN 0.136 nan 8.210 nan 0.000 0.505 317 F N 5.447 125.376 119.950 -0.034 0.000 2.388 317 F HA 0.467 5.000 4.527 0.010 0.000 0.358 317 F C 0.445 176.135 175.800 -0.183 0.000 1.122 317 F CA -0.266 57.745 58.000 0.019 0.000 1.056 317 F CB 1.574 40.701 39.000 0.211 0.000 1.155 317 F HN 0.474 nan 8.300 nan 0.000 0.461 318 S N 1.457 116.971 115.700 -0.311 0.000 2.615 318 S HA 0.966 5.443 4.470 0.012 0.000 0.269 318 S C -0.743 173.258 174.600 -1.000 0.000 1.161 318 S CA -0.463 57.182 58.200 -0.925 0.000 0.817 318 S CB 1.777 64.762 63.200 -0.359 0.000 1.131 318 S HN 0.921 nan 8.310 nan 0.000 0.467 319 G N 0.259 108.267 108.800 -1.320 0.000 2.911 319 G HA2 0.479 4.446 3.960 0.012 0.000 0.299 319 G HA3 0.479 4.446 3.960 0.012 0.000 0.299 319 G C -1.639 173.019 174.900 -0.405 0.000 1.283 319 G CA -0.951 43.774 45.100 -0.625 0.000 0.805 319 G HN 0.749 nan 8.290 nan 0.000 0.548 320 N N 0.862 119.487 118.700 -0.124 0.000 2.458 320 N HA 0.302 5.049 4.740 0.012 0.000 0.270 320 N C 0.049 175.521 175.510 -0.064 0.000 1.102 320 N CA 0.644 53.658 53.050 -0.061 0.000 0.967 320 N CB 1.193 39.683 38.487 0.005 0.000 1.078 320 N HN 0.512 nan 8.380 nan 0.000 0.471 321 S N 0.699 116.251 115.700 -0.245 0.000 3.490 321 S HA -0.124 4.353 4.470 0.012 0.000 0.301 321 S C -0.579 173.760 174.600 -0.435 0.000 1.233 321 S CA 0.865 58.706 58.200 -0.598 0.000 0.914 321 S CB -1.554 61.500 63.200 -0.244 0.000 1.047 321 S HN 0.784 nan 8.310 nan 0.000 0.602 322 W N -1.152 119.987 121.300 -0.268 0.000 3.363 322 W HA 0.630 5.296 4.660 0.011 0.000 0.306 322 W C -1.335 175.306 176.519 0.204 0.000 1.253 322 W CA -0.531 56.837 57.345 0.039 0.000 1.195 322 W CB 0.576 30.069 29.460 0.055 0.000 1.366 322 W HN 0.028 nan 8.180 nan 0.000 0.551 323 T N 2.331 117.137 114.554 0.420 0.000 2.916 323 T HA 0.318 4.675 4.350 0.012 0.000 0.305 323 T C -0.852 174.084 174.700 0.394 0.000 1.119 323 T CA -0.835 61.379 62.100 0.189 0.000 1.008 323 T CB 2.861 71.746 68.868 0.028 0.000 1.129 323 T HN 0.464 nan 8.240 nan 0.000 0.480 324 K N 2.118 122.758 120.400 0.399 0.000 2.174 324 K HA 0.651 4.978 4.320 0.012 0.000 0.275 324 K C -1.088 175.626 176.600 0.190 0.000 1.015 324 K CA -0.543 55.940 56.287 0.326 0.000 0.933 324 K CB 0.514 33.223 32.500 0.348 0.000 1.025 324 K HN 0.542 nan 8.250 nan 0.000 0.463 325 I N 2.587 123.195 120.570 0.064 0.000 2.533 325 I HA 0.212 4.389 4.170 0.012 0.000 0.290 325 I C -0.890 175.120 176.117 -0.179 0.000 1.056 325 I CA -0.835 60.433 61.300 -0.054 0.000 1.057 325 I CB 2.529 40.418 38.000 -0.186 0.000 1.240 325 I HN 0.581 nan 8.210 nan 0.000 0.423 326 T N 4.458 118.865 114.554 -0.245 0.000 2.812 326 T HA 0.554 4.911 4.350 0.012 0.000 0.282 326 T C -0.759 173.785 174.700 -0.260 0.000 0.990 326 T CA -0.508 61.477 62.100 -0.191 0.000 0.960 326 T CB 0.894 69.683 68.868 -0.132 0.000 0.948 326 T HN 0.175 nan 8.240 nan 0.000 0.438 327 Y N 0.793 121.123 120.300 0.050 0.000 2.496 327 Y HA 0.320 4.877 4.550 0.012 0.000 0.325 327 Y C 1.456 177.377 175.900 0.034 0.000 1.271 327 Y CA -0.983 57.150 58.100 0.055 0.000 1.368 327 Y CB 0.614 39.120 38.460 0.077 0.000 1.415 327 Y HN 0.520 nan 8.280 nan 0.000 0.527 328 D N -0.209 120.322 120.400 0.219 0.000 2.323 328 D HA 0.012 4.659 4.640 0.012 0.000 0.209 328 D C -0.434 175.927 176.300 0.101 0.000 0.973 328 D CA 0.832 54.904 54.000 0.119 0.000 0.874 328 D CB -0.291 40.565 40.800 0.093 0.000 0.930 328 D HN 0.637 nan 8.370 nan 0.000 0.521 329 N N -2.297 116.473 118.700 0.118 0.000 2.591 329 N HA 0.257 5.004 4.740 0.012 0.000 0.263 329 N C -2.730 172.814 175.510 0.058 0.000 1.308 329 N CA -1.154 51.938 53.050 0.070 0.000 0.837 329 N CB 1.798 40.312 38.487 0.044 0.000 1.548 329 N HN -0.422 nan 8.380 nan 0.000 0.493 330 P HA -0.052 nan 4.420 nan 0.000 0.217 330 P C 1.129 178.425 177.300 -0.006 0.000 1.150 330 P CA 1.682 64.799 63.100 0.028 0.000 0.832 330 P CB -0.052 31.663 31.700 0.024 0.000 0.787 331 A N -0.360 122.449 122.820 -0.018 0.000 1.883 331 A HA -0.212 4.115 4.320 0.012 0.000 0.217 331 A C 2.403 179.926 177.584 -0.101 0.000 1.186 331 A CA 2.354 54.365 52.037 -0.044 0.000 0.624 331 A CB -1.592 17.390 19.000 -0.029 0.000 0.822 331 A HN 0.136 nan 8.150 nan 0.000 0.444 332 S N -0.369 115.241 115.700 -0.150 0.000 2.368 332 S HA -0.042 4.435 4.470 0.012 0.000 0.225 332 S C 2.296 176.583 174.600 -0.521 0.000 1.030 332 S CA 1.227 59.203 58.200 -0.372 0.000 0.999 332 S CB -0.459 62.440 63.200 -0.501 0.000 0.844 332 S HN 0.811 nan 8.310 nan 0.000 0.459 333 A N 1.054 123.719 122.820 -0.258 0.000 1.873 333 A HA -0.028 4.299 4.320 0.012 0.000 0.215 333 A C 2.336 179.875 177.584 -0.076 0.000 1.186 333 A CA 1.408 53.411 52.037 -0.055 0.000 0.616 333 A CB -0.935 18.134 19.000 0.116 0.000 0.823 333 A HN 0.329 nan 8.150 nan 0.000 0.442 334 V N 0.827 120.696 119.914 -0.075 0.000 2.287 334 V HA -0.280 3.847 4.120 0.012 0.000 0.248 334 V C 2.192 178.209 176.094 -0.127 0.000 1.053 334 V CA 2.460 64.719 62.300 -0.069 0.000 1.027 334 V CB -0.829 30.966 31.823 -0.047 0.000 0.646 334 V HN 0.517 nan 8.190 nan 0.000 0.447 335 D N 0.235 120.525 120.400 -0.184 0.000 2.117 335 D HA -0.085 4.562 4.640 0.012 0.000 0.198 335 D C 2.234 178.194 176.300 -0.566 0.000 0.982 335 D CA 1.565 55.409 54.000 -0.259 0.000 0.828 335 D CB -0.444 40.258 40.800 -0.165 0.000 0.967 335 D HN 0.431 nan 8.370 nan 0.000 0.464 336 A N 0.728 123.160 122.820 -0.645 0.000 1.908 336 A HA -0.159 4.168 4.320 0.012 0.000 0.218 336 A C 2.123 179.533 177.584 -0.291 0.000 1.181 336 A CA 0.956 52.545 52.037 -0.745 0.000 0.627 336 A CB -0.765 18.199 19.000 -0.060 0.000 0.818 336 A HN 0.194 nan 8.150 nan 0.000 0.445 337 L N -0.181 120.958 121.223 -0.141 0.000 2.187 337 L HA -0.111 4.236 4.340 0.012 0.000 0.213 337 L C 2.210 179.046 176.870 -0.057 0.000 1.100 337 L CA 1.356 56.172 54.840 -0.040 0.000 0.765 337 L CB -0.491 41.557 42.059 -0.019 0.000 0.904 337 L HN 0.430 nan 8.230 nan 0.000 0.437 338 L N -1.040 120.108 121.223 -0.125 0.000 2.353 338 L HA -0.131 4.216 4.340 0.012 0.000 0.220 338 L C 1.852 178.686 176.870 -0.059 0.000 1.133 338 L CA 0.454 55.242 54.840 -0.088 0.000 0.798 338 L CB -0.567 41.429 42.059 -0.104 0.000 0.922 338 L HN 0.222 nan 8.230 nan 0.000 0.445 339 E N 0.135 120.288 120.200 -0.079 0.000 2.511 339 E HA -0.057 4.301 4.350 0.012 0.000 0.196 339 E C 0.304 176.952 176.600 0.079 0.000 1.066 339 E CA 0.002 56.425 56.400 0.039 0.000 0.871 339 E CB -0.553 29.205 29.700 0.097 0.000 0.863 339 E HN 0.328 nan 8.360 nan 0.000 0.520 340 N N 0.547 119.272 118.700 0.041 0.000 2.434 340 N HA 0.054 4.801 4.740 0.012 0.000 0.268 340 N C 0.943 176.463 175.510 0.017 0.000 1.256 340 N CA 1.276 54.337 53.050 0.018 0.000 0.914 340 N CB 0.288 38.788 38.487 0.023 0.000 1.088 340 N HN 0.162 nan 8.380 nan 0.000 0.478 341 G N 1.605 110.405 108.800 0.000 0.000 2.195 341 G HA2 -0.190 3.777 3.960 0.012 0.000 0.246 341 G HA3 -0.190 3.777 3.960 0.012 0.000 0.246 341 G C 0.268 175.187 174.900 0.032 0.000 0.984 341 G CA 0.133 45.241 45.100 0.014 0.000 0.633 341 G HN 0.966 nan 8.290 nan 0.000 0.525 342 A N 0.029 122.879 122.820 0.049 0.000 2.445 342 A HA 0.614 4.941 4.320 0.012 0.000 0.242 342 A C 0.706 178.332 177.584 0.069 0.000 1.075 342 A CA 0.581 52.658 52.037 0.066 0.000 0.777 342 A CB 0.720 19.778 19.000 0.097 0.000 1.013 342 A HN 1.195 nan 8.150 nan 0.000 0.493 343 V N 2.087 122.039 119.914 0.063 0.000 2.465 343 V HA 0.434 4.561 4.120 0.012 0.000 0.279 343 V C -0.479 175.672 176.094 0.095 0.000 1.045 343 V CA 0.061 62.400 62.300 0.065 0.000 0.938 343 V CB 0.671 32.511 31.823 0.029 0.000 0.986 343 V HN 0.701 nan 8.190 nan 0.000 0.467 344 F N 4.907 124.804 119.950 -0.088 0.000 2.579 344 F HA 0.491 5.024 4.527 0.009 0.000 0.325 344 F C 0.489 176.231 175.800 -0.097 0.000 1.162 344 F CA -0.829 57.078 58.000 -0.156 0.000 0.946 344 F CB 1.184 40.053 39.000 -0.219 0.000 1.211 344 F HN 0.608 nan 8.300 nan 0.000 0.447 345 N N 4.186 122.575 118.700 -0.519 0.000 2.707 345 N HA -0.206 4.541 4.740 0.012 0.000 0.253 345 N C 0.968 176.408 175.510 -0.116 0.000 0.998 345 N CA 1.577 54.426 53.050 -0.336 0.000 0.751 345 N CB -1.196 37.060 38.487 -0.386 0.000 0.920 345 N HN 1.339 nan 8.380 nan 0.000 0.539 346 G N -3.072 105.686 108.800 -0.071 0.000 2.148 346 G HA2 -0.208 3.759 3.960 0.012 0.000 0.254 346 G HA3 -0.208 3.759 3.960 0.012 0.000 0.254 346 G C 0.092 175.006 174.900 0.024 0.000 0.981 346 G CA 0.882 45.971 45.100 -0.019 0.000 0.670 346 G HN 1.440 nan 8.290 nan 0.000 0.528 347 V N -2.492 117.458 119.914 0.059 0.000 2.914 347 V HA 0.862 4.989 4.120 0.012 0.000 0.314 347 V C 0.403 176.554 176.094 0.095 0.000 1.084 347 V CA -1.723 60.629 62.300 0.087 0.000 0.963 347 V CB 2.085 33.984 31.823 0.127 0.000 1.025 347 V HN 0.327 nan 8.190 nan 0.000 0.432 348 L N 3.554 124.821 121.223 0.074 0.000 2.331 348 L HA 0.463 4.810 4.340 0.012 0.000 0.278 348 L C -0.203 176.691 176.870 0.040 0.000 1.106 348 L CA -0.199 54.674 54.840 0.055 0.000 0.824 348 L CB 1.021 43.103 42.059 0.037 0.000 1.142 348 L HN 0.529 nan 8.230 nan 0.000 0.443 349 L N 2.751 123.989 121.223 0.024 0.000 2.307 349 L HA 0.552 4.899 4.340 0.012 0.000 0.282 349 L C 0.618 177.351 176.870 -0.229 0.000 1.051 349 L CA -0.453 54.362 54.840 -0.043 0.000 0.804 349 L CB 1.435 43.531 42.059 0.062 0.000 1.197 349 L HN 0.629 nan 8.230 nan 0.000 0.431 350 G N 2.039 110.440 108.800 -0.665 0.000 2.371 350 G HA2 0.598 4.565 3.960 0.012 0.000 0.326 350 G HA3 0.598 4.565 3.960 0.012 0.000 0.326 350 G C -1.031 173.423 174.900 -0.742 0.000 1.127 350 G CA -0.287 44.125 45.100 -1.146 0.000 0.885 350 G HN 0.321 nan 8.290 nan 0.000 0.477 351 V N 2.974 122.750 119.914 -0.229 0.000 2.623 351 V HA 0.600 4.727 4.120 0.012 0.000 0.304 351 V C -0.120 176.055 176.094 0.134 0.000 1.054 351 V CA -0.594 61.710 62.300 0.006 0.000 0.882 351 V CB 1.163 33.025 31.823 0.065 0.000 1.002 351 V HN 0.879 nan 8.190 nan 0.000 0.424 352 I N 1.919 122.614 120.570 0.207 0.000 2.969 352 I HA 0.777 4.954 4.170 0.012 0.000 0.307 352 I C -2.957 173.239 176.117 0.132 0.000 1.149 352 I CA -2.958 58.440 61.300 0.163 0.000 1.008 352 I CB 2.609 40.709 38.000 0.167 0.000 1.232 352 I HN 0.333 nan 8.210 nan 0.000 0.435 353 P HA 0.001 nan 4.420 nan 0.000 0.265 353 P C -1.140 176.225 177.300 0.108 0.000 1.193 353 P CA 0.331 63.494 63.100 0.105 0.000 0.765 353 P CB 0.078 31.815 31.700 0.062 0.000 0.823 354 Y N 3.578 123.901 120.300 0.039 0.000 2.597 354 Y HA 0.271 4.828 4.550 0.011 0.000 0.336 354 Y C 0.243 176.131 175.900 -0.021 0.000 1.216 354 Y CA 0.641 58.748 58.100 0.012 0.000 1.463 354 Y CB 0.235 38.719 38.460 0.040 0.000 1.303 354 Y HN 0.469 nan 8.280 nan 0.000 0.576 355 T N 1.739 115.740 114.554 -0.922 0.000 2.909 355 T HA 0.533 4.890 4.350 0.012 0.000 0.299 355 T C 0.530 174.558 174.700 -1.120 0.000 1.073 355 T CA -0.430 61.116 62.100 -0.924 0.000 0.999 355 T CB 1.473 70.089 68.868 -0.420 0.000 1.098 355 T HN 0.823 nan 8.240 nan 0.000 0.477 356 K N 1.365 121.291 120.400 -0.789 0.000 2.063 356 K HA -0.167 4.160 4.320 0.012 0.000 0.208 356 K C 1.723 178.134 176.600 -0.316 0.000 1.048 356 K CA 2.443 58.483 56.287 -0.412 0.000 0.928 356 K CB -1.563 30.835 32.500 -0.170 0.000 0.713 356 K HN 0.899 nan 8.250 nan 0.000 0.442 357 D N -0.139 120.092 120.400 -0.281 0.000 2.116 357 D HA -0.086 4.561 4.640 0.012 0.000 0.193 357 D C 2.082 178.234 176.300 -0.247 0.000 0.998 357 D CA 2.003 55.873 54.000 -0.216 0.000 0.836 357 D CB -0.183 40.508 40.800 -0.181 0.000 0.951 357 D HN 0.449 nan 8.370 nan 0.000 0.449 358 A N -0.028 122.604 122.820 -0.313 0.000 1.877 358 A HA -0.103 4.224 4.320 0.012 0.000 0.216 358 A C 2.558 179.904 177.584 -0.397 0.000 1.186 358 A CA 1.712 53.542 52.037 -0.345 0.000 0.620 358 A CB -1.167 17.613 19.000 -0.366 0.000 0.822 358 A HN 0.255 nan 8.150 nan 0.000 0.443 359 V N 0.274 119.953 119.914 -0.390 0.000 2.407 359 V HA -0.181 3.947 4.120 0.012 0.000 0.248 359 V C 2.850 178.802 176.094 -0.237 0.000 1.055 359 V CA 3.014 65.092 62.300 -0.369 0.000 1.049 359 V CB -0.817 30.869 31.823 -0.228 0.000 0.662 359 V HN 0.767 nan 8.190 nan 0.000 0.455 360 E N 0.381 120.460 120.200 -0.202 0.000 2.051 360 E HA -0.298 4.059 4.350 0.012 0.000 0.192 360 E C 2.114 178.650 176.600 -0.107 0.000 0.991 360 E CA 1.726 58.054 56.400 -0.120 0.000 0.799 360 E CB -0.704 28.931 29.700 -0.108 0.000 0.748 360 E HN 0.774 nan 8.360 nan 0.000 0.449 361 R N -0.277 120.132 120.500 -0.152 0.000 2.152 361 R HA 0.062 4.409 4.340 0.012 0.000 0.232 361 R C 2.598 178.816 176.300 -0.138 0.000 1.117 361 R CA 1.321 57.338 56.100 -0.138 0.000 0.981 361 R CB -0.416 29.786 30.300 -0.164 0.000 0.870 361 R HN 0.387 nan 8.270 nan 0.000 0.451 362 L N 0.444 121.546 121.223 -0.201 0.000 2.179 362 L HA -0.098 4.249 4.340 0.012 0.000 0.208 362 L C 1.087 177.988 176.870 0.051 0.000 1.096 362 L CA 1.104 55.842 54.840 -0.170 0.000 0.779 362 L CB -0.106 41.637 42.059 -0.526 0.000 0.922 362 L HN 0.198 nan 8.230 nan 0.000 0.443 363 Q N 0.000 119.844 119.800 0.073 0.000 2.315 363 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 363 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 363 Q CB 0.000 28.853 28.738 0.192 0.000 1.108 363 Q HN 0.000 nan 8.270 nan 0.000 0.481