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 1egj_1_A DATA FIRST_RESID 338 DATA SEQUENCE IQMAPPSLNV TKDGDSYSLR WETMKMRYEH IDHTFEIQYR KDTATWKDSK DATA SEQUENCE TETLQNAHSM ALPALEPSTR YWARVRVRTS RTGYNGIWSE WSEARSWDTE DATA SEQUENCE S 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 338 I HA 0.000 nan 4.170 nan 0.000 0.288 338 I C 0.000 176.075 176.117 -0.070 0.000 1.063 338 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 338 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 339 Q N 4.683 124.442 119.800 -0.069 0.000 2.375 339 Q HA 0.625 4.965 4.340 0.000 0.000 0.271 339 Q C -1.393 174.550 176.000 -0.095 0.000 1.074 339 Q CA -0.992 54.758 55.803 -0.089 0.000 0.808 339 Q CB 2.602 31.298 28.738 -0.070 0.000 1.327 339 Q HN 0.781 nan 8.270 nan 0.000 0.441 340 M N 1.619 121.139 119.600 -0.134 0.000 2.207 340 M HA 0.324 4.804 4.480 0.000 0.000 0.311 340 M C 0.206 176.448 176.300 -0.097 0.000 1.127 340 M CA -0.051 55.168 55.300 -0.135 0.000 1.181 340 M CB 0.674 33.141 32.600 -0.221 0.000 1.409 340 M HN 0.720 nan 8.290 nan 0.000 0.461 341 A N 2.726 125.507 122.820 -0.065 0.000 2.340 341 A HA 0.545 4.865 4.320 0.000 0.000 0.268 341 A C -2.255 175.311 177.584 -0.030 0.000 1.100 341 A CA -1.512 50.506 52.037 -0.032 0.000 0.803 341 A CB -0.458 18.541 19.000 -0.001 0.000 1.043 341 A HN 0.540 nan 8.150 nan 0.000 0.488 342 P HA 0.099 nan 4.420 nan 0.000 0.261 342 P C -2.479 174.851 177.300 0.049 0.000 1.183 342 P CA -0.482 62.615 63.100 -0.005 0.000 0.761 342 P CB -0.120 31.596 31.700 0.026 0.000 0.785 343 P HA 0.032 nan 4.420 nan 0.000 0.271 343 P C -0.407 177.010 177.300 0.195 0.000 1.244 343 P CA -0.021 63.189 63.100 0.182 0.000 0.793 343 P CB 0.464 32.323 31.700 0.265 0.000 0.984 344 S N 0.494 116.341 115.700 0.245 0.000 2.438 344 S HA 0.409 4.879 4.470 0.000 0.000 0.316 344 S C 0.109 174.869 174.600 0.266 0.000 1.084 344 S CA -0.618 57.710 58.200 0.213 0.000 1.107 344 S CB 0.263 63.561 63.200 0.163 0.000 0.981 344 S HN 0.313 nan 8.310 nan 0.000 0.466 345 L N 3.922 125.289 121.223 0.240 0.000 2.360 345 L HA 0.607 4.948 4.340 0.000 0.000 0.271 345 L C -0.367 176.611 176.870 0.179 0.000 1.057 345 L CA -0.469 54.524 54.840 0.256 0.000 0.803 345 L CB 1.327 43.539 42.059 0.255 0.000 1.207 345 L HN 0.897 nan 8.230 nan 0.000 0.445 346 N N 1.017 119.803 118.700 0.143 0.000 2.859 346 N HA 0.558 5.298 4.740 0.000 0.000 0.250 346 N C -1.877 173.617 175.510 -0.028 0.000 1.341 346 N CA -0.908 52.177 53.050 0.058 0.000 0.881 346 N CB 1.875 40.384 38.487 0.037 0.000 1.516 346 N HN 0.091 nan 8.380 nan 0.000 0.503 347 V N -0.069 119.775 119.914 -0.118 0.000 2.540 347 V HA 0.739 4.859 4.120 0.000 0.000 0.302 347 V C -0.340 175.611 176.094 -0.238 0.000 1.035 347 V CA -0.494 61.625 62.300 -0.300 0.000 0.873 347 V CB 1.397 32.821 31.823 -0.665 0.000 0.992 347 V HN 0.874 nan 8.190 nan 0.000 0.428 348 T N 3.770 118.186 114.554 -0.230 0.000 2.916 348 T HA 0.624 4.974 4.350 0.000 0.000 0.292 348 T C -0.888 173.676 174.700 -0.227 0.000 1.055 348 T CA -0.611 61.379 62.100 -0.183 0.000 1.009 348 T CB 1.809 70.591 68.868 -0.143 0.000 1.118 348 T HN 0.826 nan 8.240 nan 0.000 0.497 349 K N 1.865 122.122 120.400 -0.238 0.000 2.328 349 K HA 0.550 4.870 4.320 0.000 0.000 0.246 349 K C -1.813 174.626 176.600 -0.268 0.000 0.955 349 K CA -0.701 55.363 56.287 -0.372 0.000 0.817 349 K CB 1.658 33.905 32.500 -0.422 0.000 1.208 349 K HN 0.590 nan 8.250 nan 0.000 0.432 350 D N 2.178 122.402 120.400 -0.293 0.000 2.478 350 D HA 0.285 4.925 4.640 0.000 0.000 0.240 350 D C 0.504 176.689 176.300 -0.192 0.000 1.364 350 D CA 0.761 54.646 54.000 -0.192 0.000 0.987 350 D CB 1.166 41.875 40.800 -0.151 0.000 1.328 350 D HN 0.807 nan 8.370 nan 0.000 0.584 351 G N 5.188 113.898 108.800 -0.150 0.000 3.181 351 G HA2 -0.344 3.616 3.960 0.000 0.000 0.322 351 G HA3 -0.344 3.616 3.960 0.000 0.000 0.322 351 G C 0.456 175.256 174.900 -0.167 0.000 1.246 351 G CA 0.863 45.891 45.100 -0.120 0.000 0.989 351 G HN 0.565 nan 8.290 nan 0.000 0.607 352 D N 0.065 120.356 120.400 -0.183 0.000 2.602 352 D HA 0.402 5.043 4.640 0.000 0.000 0.265 352 D C 0.083 176.233 176.300 -0.251 0.000 1.454 352 D CA 0.671 54.541 54.000 -0.217 0.000 0.795 352 D CB 0.764 41.546 40.800 -0.031 0.000 1.140 352 D HN 0.657 nan 8.370 nan 0.000 0.486 353 S N 0.069 115.600 115.700 -0.280 0.000 2.422 353 S HA 0.491 4.962 4.470 0.000 0.000 0.308 353 S C -0.321 174.094 174.600 -0.308 0.000 1.097 353 S CA -0.716 57.385 58.200 -0.164 0.000 1.099 353 S CB 0.590 63.732 63.200 -0.096 0.000 0.976 353 S HN -0.024 nan 8.310 nan 0.000 0.471 354 Y N 1.864 122.090 120.300 -0.123 0.000 2.344 354 Y HA 0.689 5.239 4.550 0.000 0.000 0.330 354 Y C 1.071 176.835 175.900 -0.227 0.000 1.330 354 Y CA -0.423 57.547 58.100 -0.216 0.000 1.479 354 Y CB 1.089 39.376 38.460 -0.288 0.000 1.428 354 Y HN 0.972 nan 8.280 nan 0.000 0.544 355 S N -0.256 115.371 115.700 -0.122 0.000 2.579 355 S HA 0.508 4.978 4.470 0.000 0.000 0.290 355 S C -1.852 172.645 174.600 -0.172 0.000 1.123 355 S CA -1.059 57.058 58.200 -0.139 0.000 0.894 355 S CB 0.064 63.189 63.200 -0.124 0.000 1.095 355 S HN 0.548 nan 8.310 nan 0.000 0.450 356 L N 2.691 123.865 121.223 -0.082 0.000 2.275 356 L HA 0.668 5.008 4.340 0.000 0.000 0.288 356 L C 0.433 177.352 176.870 0.082 0.000 1.046 356 L CA -0.610 54.255 54.840 0.041 0.000 0.805 356 L CB 1.367 43.551 42.059 0.208 0.000 1.193 356 L HN 0.753 nan 8.230 nan 0.000 0.426 357 R N 3.150 123.681 120.500 0.051 0.000 2.740 357 R HA 0.656 4.996 4.340 0.000 0.000 0.282 357 R C -1.894 174.479 176.300 0.123 0.000 0.969 357 R CA -0.562 55.463 56.100 -0.124 0.000 0.918 357 R CB 1.974 32.192 30.300 -0.137 0.000 1.175 357 R HN 0.643 nan 8.270 nan 0.000 0.464 358 W N 1.290 122.605 121.300 0.025 0.000 3.248 358 W HA 0.549 5.209 4.660 0.000 0.000 0.311 358 W C -1.884 174.714 176.519 0.130 0.000 1.258 358 W CA -0.781 56.609 57.345 0.076 0.000 1.191 358 W CB 0.817 30.338 29.460 0.103 0.000 1.389 358 W HN 0.405 nan 8.180 nan 0.000 0.561 359 E N 0.724 121.152 120.200 0.379 0.000 2.393 359 E HA 0.627 4.978 4.350 0.000 0.000 0.273 359 E C -0.224 176.596 176.600 0.366 0.000 0.918 359 E CA -0.838 55.738 56.400 0.294 0.000 0.773 359 E CB 2.300 32.039 29.700 0.065 0.000 1.275 359 E HN 0.559 nan 8.360 nan 0.000 0.451 360 T N -2.053 112.711 114.554 0.350 0.000 2.889 360 T HA 0.360 4.711 4.350 0.000 0.000 0.278 360 T C 0.978 175.779 174.700 0.168 0.000 0.995 360 T CA -0.679 61.587 62.100 0.276 0.000 0.966 360 T CB 0.585 69.640 68.868 0.311 0.000 1.237 360 T HN 0.247 nan 8.240 nan 0.000 0.591 361 M N 0.030 119.703 119.600 0.121 0.000 2.098 361 M HA 0.202 4.682 4.480 0.000 0.000 0.262 361 M C 1.054 177.410 176.300 0.093 0.000 1.072 361 M CA 1.475 56.827 55.300 0.088 0.000 1.133 361 M CB -0.784 31.851 32.600 0.059 0.000 1.344 361 M HN 0.646 nan 8.290 nan 0.000 0.414 362 K N 0.710 121.177 120.400 0.111 0.000 2.203 362 K HA 0.390 4.711 4.320 0.000 0.000 0.251 362 K C -0.561 176.144 176.600 0.176 0.000 0.944 362 K CA -0.475 55.887 56.287 0.124 0.000 0.829 362 K CB 2.178 34.742 32.500 0.108 0.000 1.125 362 K HN 0.110 nan 8.250 nan 0.000 0.430 363 M N 3.923 123.617 119.600 0.157 0.000 2.228 363 M HA 0.188 4.668 4.480 0.000 0.000 0.351 363 M C -0.020 176.377 176.300 0.163 0.000 1.233 363 M CA -0.097 55.300 55.300 0.161 0.000 1.129 363 M CB 0.726 33.394 32.600 0.113 0.000 1.604 363 M HN 0.553 nan 8.290 nan 0.000 0.457 364 R N 2.784 123.310 120.500 0.044 0.000 2.679 364 R HA 0.136 4.476 4.340 0.000 0.000 0.268 364 R C -1.271 175.055 176.300 0.043 0.000 1.044 364 R CA -0.374 55.579 56.100 -0.244 0.000 1.105 364 R CB 0.021 29.791 30.300 -0.883 0.000 0.989 364 R HN 0.600 nan 8.270 nan 0.000 0.447 365 Y N 1.043 121.243 120.300 -0.166 0.000 2.357 365 Y HA -0.037 4.513 4.550 0.000 0.000 0.340 365 Y C 1.656 177.482 175.900 -0.123 0.000 1.260 365 Y CA -0.901 57.131 58.100 -0.113 0.000 1.425 365 Y CB 0.556 38.877 38.460 -0.231 0.000 1.326 365 Y HN 0.863 nan 8.280 nan 0.000 0.580 366 E N 0.944 121.240 120.200 0.160 0.000 2.152 366 E HA -0.167 4.183 4.350 0.000 0.000 0.192 366 E C 0.897 177.572 176.600 0.124 0.000 0.983 366 E CA 0.800 57.266 56.400 0.110 0.000 0.818 366 E CB -0.046 29.720 29.700 0.110 0.000 0.758 366 E HN 0.757 nan 8.360 nan 0.000 0.467 367 H N -0.654 118.463 119.070 0.078 0.000 2.568 367 H HA 0.347 4.904 4.556 0.000 0.000 0.302 367 H C -0.262 175.114 175.328 0.080 0.000 1.065 367 H CA -0.133 55.955 56.048 0.067 0.000 1.140 367 H CB -0.577 29.219 29.762 0.058 0.000 1.474 367 H HN 0.051 nan 8.280 nan 0.000 0.545 368 I N 1.383 121.846 120.570 -0.178 0.000 2.680 368 I HA 0.108 4.278 4.170 0.000 0.000 0.291 368 I C -0.960 175.093 176.117 -0.107 0.000 1.244 368 I CA -0.672 60.526 61.300 -0.169 0.000 1.042 368 I CB 2.685 40.515 38.000 -0.284 0.000 1.277 368 I HN 0.010 nan 8.210 nan 0.000 0.423 369 D N 3.594 123.970 120.400 -0.041 0.000 2.277 369 D HA 0.363 5.003 4.640 0.000 0.000 0.250 369 D C -0.762 175.590 176.300 0.087 0.000 1.032 369 D CA -0.236 53.763 54.000 -0.003 0.000 0.947 369 D CB 1.313 42.128 40.800 0.025 0.000 1.159 369 D HN 0.504 nan 8.370 nan 0.000 0.460 370 H N -0.123 118.952 119.070 0.010 0.000 2.587 370 H HA 0.278 4.834 4.556 0.000 0.000 0.325 370 H C -0.487 174.823 175.328 -0.030 0.000 1.012 370 H CA -0.512 55.488 56.048 -0.081 0.000 1.213 370 H CB 1.337 31.110 29.762 0.019 0.000 1.431 370 H HN 0.071 nan 8.280 nan 0.000 0.492 371 T N 4.990 119.488 114.554 -0.094 0.000 2.744 371 T HA 0.223 4.574 4.350 0.000 0.000 0.291 371 T C -0.451 174.205 174.700 -0.073 0.000 0.957 371 T CA -0.367 61.730 62.100 -0.007 0.000 1.002 371 T CB 0.103 68.904 68.868 -0.113 0.000 0.919 371 T HN 0.228 nan 8.240 nan 0.000 0.468 372 F N 1.858 121.872 119.950 0.107 0.000 2.443 372 F HA 0.470 4.998 4.527 0.000 0.000 0.335 372 F C 0.715 176.528 175.800 0.022 0.000 1.104 372 F CA -1.159 56.860 58.000 0.032 0.000 1.013 372 F CB 1.532 40.485 39.000 -0.078 0.000 1.136 372 F HN 0.423 nan 8.300 nan 0.000 0.470 373 E N 2.912 123.153 120.200 0.068 0.000 2.129 373 E HA 0.581 4.931 4.350 0.000 0.000 0.268 373 E C -1.386 175.218 176.600 0.007 0.000 0.900 373 E CA -0.439 55.951 56.400 -0.017 0.000 0.755 373 E CB 0.877 30.393 29.700 -0.306 0.000 1.117 373 E HN 0.375 nan 8.360 nan 0.000 0.410 374 I N 4.205 124.803 120.570 0.046 0.000 2.433 374 I HA 0.284 4.454 4.170 0.000 0.000 0.292 374 I C -0.639 175.560 176.117 0.137 0.000 1.001 374 I CA -0.324 61.005 61.300 0.049 0.000 1.119 374 I CB 1.651 39.646 38.000 -0.007 0.000 1.289 374 I HN 0.426 nan 8.210 nan 0.000 0.438 375 Q N 6.062 125.940 119.800 0.131 0.000 2.340 375 Q HA 0.733 5.073 4.340 0.000 0.000 0.276 375 Q C -1.768 174.435 176.000 0.337 0.000 1.048 375 Q CA -1.085 54.792 55.803 0.123 0.000 0.832 375 Q CB 2.452 31.140 28.738 -0.083 0.000 1.373 375 Q HN 0.595 nan 8.270 nan 0.000 0.409 376 Y N -0.732 119.788 120.300 0.366 0.000 2.513 376 Y HA 0.849 5.399 4.550 0.000 0.000 0.340 376 Y C -1.279 174.887 175.900 0.444 0.000 1.055 376 Y CA -0.981 57.441 58.100 0.537 0.000 1.020 376 Y CB 1.527 40.282 38.460 0.492 0.000 1.301 376 Y HN 1.020 nan 8.280 nan 0.000 0.453 377 R N 0.789 121.530 120.500 0.401 0.000 3.041 377 R HA 0.685 5.026 4.340 0.000 0.000 0.254 377 R C -1.821 174.497 176.300 0.029 0.000 1.244 377 R CA -1.284 54.876 56.100 0.100 0.000 1.023 377 R CB 1.124 31.332 30.300 -0.154 0.000 1.332 377 R HN 0.585 nan 8.270 nan 0.000 0.463 378 K N 0.119 120.367 120.400 -0.254 0.000 2.164 378 K HA 0.175 4.495 4.320 0.000 0.000 0.258 378 K C -0.241 176.180 176.600 -0.298 0.000 0.951 378 K CA -0.725 55.266 56.287 -0.495 0.000 0.844 378 K CB 1.579 33.706 32.500 -0.622 0.000 1.099 378 K HN 0.672 nan 8.250 nan 0.000 0.435 379 D N 1.558 121.847 120.400 -0.186 0.000 2.218 379 D HA -0.235 4.405 4.640 0.000 0.000 0.194 379 D C 1.402 177.571 176.300 -0.219 0.000 1.007 379 D CA 2.413 56.346 54.000 -0.112 0.000 0.879 379 D CB 0.312 41.096 40.800 -0.026 0.000 0.918 379 D HN 0.791 nan 8.370 nan 0.000 0.449 380 T N -1.083 113.339 114.554 -0.221 0.000 2.622 380 T HA -0.000 4.350 4.350 0.000 0.000 0.266 380 T C 1.349 175.925 174.700 -0.206 0.000 1.047 380 T CA 1.493 63.477 62.100 -0.194 0.000 1.159 380 T CB -0.517 68.245 68.868 -0.178 0.000 0.863 380 T HN 0.224 nan 8.240 nan 0.000 0.422 381 A N 0.781 123.464 122.820 -0.227 0.000 2.251 381 A HA 0.624 4.944 4.320 0.000 0.000 0.278 381 A C 0.493 177.894 177.584 -0.306 0.000 1.206 381 A CA -0.016 51.889 52.037 -0.219 0.000 0.822 381 A CB 0.295 19.183 19.000 -0.187 0.000 1.187 381 A HN 0.544 nan 8.150 nan 0.000 0.504 382 T N -2.844 111.542 114.554 -0.281 0.000 2.907 382 T HA 0.407 4.758 4.350 0.000 0.000 0.290 382 T C 0.614 175.150 174.700 -0.273 0.000 1.066 382 T CA -0.386 61.494 62.100 -0.367 0.000 1.012 382 T CB 0.449 69.168 68.868 -0.247 0.000 1.184 382 T HN 0.556 nan 8.240 nan 0.000 0.522 383 W N 1.079 122.247 121.300 -0.220 0.000 2.311 383 W HA -0.115 4.545 4.660 0.000 0.000 0.326 383 W C 2.585 178.984 176.519 -0.200 0.000 1.239 383 W CA 1.221 58.418 57.345 -0.246 0.000 1.258 383 W CB -0.216 29.044 29.460 -0.333 0.000 1.165 383 W HN 0.636 nan 8.180 nan 0.000 0.466 384 K N 0.725 121.176 120.400 0.085 0.000 2.127 384 K HA -0.272 4.048 4.320 0.000 0.000 0.212 384 K C 0.783 177.379 176.600 -0.006 0.000 1.050 384 K CA 2.325 58.619 56.287 0.012 0.000 0.929 384 K CB -0.659 31.833 32.500 -0.014 0.000 0.715 384 K HN 0.038 nan 8.250 nan 0.000 0.457 385 D N -0.264 120.120 120.400 -0.027 0.000 2.352 385 D HA 0.111 4.751 4.640 0.000 0.000 0.236 385 D C -0.771 175.508 176.300 -0.035 0.000 1.148 385 D CA 0.137 54.113 54.000 -0.039 0.000 0.844 385 D CB 0.344 41.106 40.800 -0.063 0.000 0.933 385 D HN 0.032 nan 8.370 nan 0.000 0.507 386 S N -0.021 115.674 115.700 -0.009 0.000 2.513 386 S HA 0.297 4.767 4.470 0.000 0.000 0.299 386 S C -0.543 174.048 174.600 -0.015 0.000 1.087 386 S CA -1.101 57.091 58.200 -0.013 0.000 1.012 386 S CB 1.467 64.686 63.200 0.032 0.000 1.044 386 S HN 0.146 nan 8.310 nan 0.000 0.485 387 K N 0.621 120.997 120.400 -0.040 0.000 2.401 387 K HA 0.299 4.620 4.320 0.000 0.000 0.278 387 K C -0.226 176.365 176.600 -0.015 0.000 1.018 387 K CA -0.304 55.970 56.287 -0.023 0.000 0.981 387 K CB -0.062 32.426 32.500 -0.020 0.000 0.933 387 K HN 0.497 nan 8.250 nan 0.000 0.477 388 T N 0.626 115.188 114.554 0.013 0.000 2.893 388 T HA 0.243 4.593 4.350 0.000 0.000 0.324 388 T C -0.867 173.873 174.700 0.068 0.000 1.082 388 T CA -1.035 61.088 62.100 0.038 0.000 0.983 388 T CB 0.516 69.405 68.868 0.035 0.000 1.005 388 T HN 0.607 nan 8.240 nan 0.000 0.475 389 E N 2.386 122.643 120.200 0.096 0.000 2.259 389 E HA 0.459 4.809 4.350 0.000 0.000 0.281 389 E C 0.189 176.865 176.600 0.126 0.000 1.027 389 E CA -0.473 55.995 56.400 0.113 0.000 0.838 389 E CB 0.824 30.606 29.700 0.137 0.000 1.066 389 E HN 0.559 nan 8.360 nan 0.000 0.401 390 T N 2.826 117.458 114.554 0.131 0.000 2.874 390 T HA 0.585 4.935 4.350 0.000 0.000 0.281 390 T C -0.019 174.783 174.700 0.171 0.000 0.994 390 T CA -0.555 61.641 62.100 0.160 0.000 1.015 390 T CB 0.410 69.383 68.868 0.175 0.000 1.028 390 T HN 0.246 nan 8.240 nan 0.000 0.523 391 L N 0.801 122.153 121.223 0.216 0.000 2.568 391 L HA 0.516 4.857 4.340 0.000 0.000 0.257 391 L C -0.926 176.110 176.870 0.275 0.000 1.024 391 L CA -0.890 54.084 54.840 0.222 0.000 0.854 391 L CB 2.701 44.908 42.059 0.247 0.000 1.460 391 L HN 0.516 nan 8.230 nan 0.000 0.409 392 Q N 1.452 121.382 119.800 0.215 0.000 2.304 392 Q HA 0.360 4.700 4.340 0.000 0.000 0.270 392 Q C -1.018 175.089 176.000 0.177 0.000 1.035 392 Q CA -0.556 55.383 55.803 0.228 0.000 0.781 392 Q CB 1.421 30.241 28.738 0.138 0.000 1.261 392 Q HN 0.608 nan 8.270 nan 0.000 0.444 393 N N 0.969 119.822 118.700 0.254 0.000 2.696 393 N HA -0.223 4.517 4.740 0.000 0.000 0.256 393 N C -1.573 173.876 175.510 -0.102 0.000 1.031 393 N CA 1.275 54.389 53.050 0.106 0.000 0.730 393 N CB -1.178 37.342 38.487 0.056 0.000 0.894 393 N HN 0.605 nan 8.380 nan 0.000 0.544 394 A N -0.094 122.547 122.820 -0.298 0.000 2.515 394 A HA 0.748 5.068 4.320 0.000 0.000 0.296 394 A C -0.041 176.956 177.584 -0.979 0.000 1.094 394 A CA -0.632 51.135 52.037 -0.450 0.000 0.718 394 A CB 1.307 20.208 19.000 -0.165 0.000 1.307 394 A HN 0.390 nan 8.150 nan 0.000 0.408 395 H N 0.397 119.053 119.070 -0.691 0.000 2.649 395 H HA 0.363 4.920 4.556 0.000 0.000 0.258 395 H C -0.143 174.169 175.328 -1.694 0.000 1.165 395 H CA 0.765 56.041 56.048 -1.287 0.000 1.006 395 H CB 0.455 29.816 29.762 -0.668 0.000 1.743 395 H HN 0.804 nan 8.280 nan 0.000 0.609 396 S N 0.219 115.059 115.700 -1.434 0.000 2.611 396 S HA 0.571 5.041 4.470 0.000 0.000 0.268 396 S C -0.875 173.475 174.600 -0.416 0.000 1.156 396 S CA -1.016 56.603 58.200 -0.969 0.000 0.817 396 S CB 3.051 65.972 63.200 -0.465 0.000 1.122 396 S HN 0.160 nan 8.310 nan 0.000 0.466 397 M N 1.782 121.325 119.600 -0.097 0.000 2.265 397 M HA 0.593 5.073 4.480 0.000 0.000 0.262 397 M C -0.923 175.394 176.300 0.028 0.000 1.026 397 M CA -0.375 54.979 55.300 0.090 0.000 0.987 397 M CB 1.602 34.397 32.600 0.325 0.000 1.937 397 M HN 1.265 nan 8.290 nan 0.000 0.481 398 A N 4.971 127.794 122.820 0.004 0.000 2.445 398 A HA 0.586 4.907 4.320 0.000 0.000 0.242 398 A C -0.916 176.664 177.584 -0.008 0.000 1.075 398 A CA -0.072 51.955 52.037 -0.016 0.000 0.777 398 A CB 0.326 19.321 19.000 -0.008 0.000 1.013 398 A HN 0.880 nan 8.150 nan 0.000 0.493 399 L N 2.627 123.828 121.223 -0.035 0.000 2.334 399 L HA 0.389 4.729 4.340 0.000 0.000 0.276 399 L C -1.929 174.949 176.870 0.013 0.000 1.014 399 L CA -1.919 52.880 54.840 -0.069 0.000 0.815 399 L CB 1.764 43.709 42.059 -0.189 0.000 1.268 399 L HN 0.549 nan 8.230 nan 0.000 0.428 400 P HA 0.083 nan 4.420 nan 0.000 0.272 400 P C -0.636 176.719 177.300 0.092 0.000 1.248 400 P CA -0.390 62.766 63.100 0.093 0.000 0.799 400 P CB 0.428 32.217 31.700 0.149 0.000 0.997 401 A N 0.454 123.333 122.820 0.098 0.000 2.466 401 A HA 0.365 4.685 4.320 0.000 0.000 0.238 401 A C -0.456 177.196 177.584 0.113 0.000 1.074 401 A CA 0.461 52.565 52.037 0.111 0.000 0.774 401 A CB -0.623 18.433 19.000 0.094 0.000 1.015 401 A HN 0.405 nan 8.150 nan 0.000 0.498 402 L N 0.365 121.661 121.223 0.121 0.000 2.333 402 L HA 0.359 4.700 4.340 0.000 0.000 0.263 402 L C 0.069 177.033 176.870 0.157 0.000 1.014 402 L CA -0.289 54.609 54.840 0.096 0.000 0.820 402 L CB 1.851 43.817 42.059 -0.155 0.000 1.352 402 L HN 0.810 nan 8.230 nan 0.000 0.421 403 E N 2.734 123.063 120.200 0.215 0.000 2.415 403 E HA 0.126 4.476 4.350 0.000 0.000 0.260 403 E C -2.197 174.490 176.600 0.145 0.000 1.016 403 E CA -1.517 54.977 56.400 0.157 0.000 0.924 403 E CB -0.029 29.745 29.700 0.123 0.000 0.961 403 E HN 0.279 nan 8.360 nan 0.000 0.459 404 P HA -0.089 nan 4.420 nan 0.000 0.267 404 P C -0.744 176.603 177.300 0.078 0.000 1.201 404 P CA 0.207 63.372 63.100 0.108 0.000 0.775 404 P CB 0.514 32.264 31.700 0.085 0.000 0.854 405 S N -0.862 114.884 115.700 0.078 0.000 3.341 405 S HA -0.072 4.399 4.470 0.000 0.000 0.414 405 S C 0.042 174.645 174.600 0.006 0.000 0.869 405 S CA 1.193 59.417 58.200 0.041 0.000 1.349 405 S CB -1.858 61.358 63.200 0.027 0.000 0.938 405 S HN 0.911 nan 8.310 nan 0.000 0.615 406 T N 0.653 115.203 114.554 -0.007 0.000 2.830 406 T HA 0.582 4.933 4.350 0.000 0.000 0.322 406 T C -1.451 173.150 174.700 -0.165 0.000 1.501 406 T CA -0.897 61.141 62.100 -0.104 0.000 1.036 406 T CB 1.406 70.189 68.868 -0.141 0.000 1.379 406 T HN 0.617 nan 8.240 nan 0.000 0.493 407 R N 2.544 122.868 120.500 -0.292 0.000 2.288 407 R HA 0.637 4.977 4.340 0.000 0.000 0.326 407 R C -1.360 174.611 176.300 -0.548 0.000 0.959 407 R CA -0.426 55.457 56.100 -0.362 0.000 0.834 407 R CB 0.376 30.533 30.300 -0.239 0.000 1.157 407 R HN 0.591 nan 8.270 nan 0.000 0.470 408 Y N 2.642 122.383 120.300 -0.930 0.000 2.593 408 Y HA 0.552 5.102 4.550 0.000 0.000 0.330 408 Y C -0.276 175.001 175.900 -1.039 0.000 1.223 408 Y CA -0.170 57.343 58.100 -0.977 0.000 1.350 408 Y CB 1.010 38.571 38.460 -1.499 0.000 1.499 408 Y HN 0.508 nan 8.280 nan 0.000 0.554 409 W N -0.856 120.285 121.300 -0.264 0.000 3.075 409 W HA 0.736 5.396 4.660 0.000 0.000 0.334 409 W C -1.288 175.583 176.519 0.586 0.000 1.243 409 W CA -0.895 56.518 57.345 0.114 0.000 1.170 409 W CB 1.719 31.138 29.460 -0.070 0.000 1.452 409 W HN 0.527 nan 8.180 nan 0.000 0.572 410 A N 1.633 125.086 122.820 1.054 0.000 2.582 410 A HA 0.916 5.236 4.320 0.000 0.000 0.297 410 A C -1.420 176.445 177.584 0.468 0.000 1.059 410 A CA -1.100 51.424 52.037 0.811 0.000 0.705 410 A CB 1.505 20.939 19.000 0.723 0.000 1.279 410 A HN 0.712 nan 8.150 nan 0.000 0.404 411 R N 0.074 120.639 120.500 0.108 0.000 2.739 411 R HA 0.892 5.232 4.340 0.000 0.000 0.271 411 R C -1.383 175.007 176.300 0.150 0.000 1.010 411 R CA -0.844 55.261 56.100 0.009 0.000 0.897 411 R CB 1.854 31.864 30.300 -0.482 0.000 1.236 411 R HN 0.596 nan 8.270 nan 0.000 0.466 412 V N 0.561 120.644 119.914 0.282 0.000 3.114 412 V HA 0.745 4.865 4.120 0.000 0.000 0.308 412 V C -0.889 175.165 176.094 -0.067 0.000 1.168 412 V CA -0.871 61.494 62.300 0.109 0.000 1.015 412 V CB 2.220 33.908 31.823 -0.224 0.000 1.050 412 V HN 0.862 nan 8.190 nan 0.000 0.433 413 R N 1.448 121.705 120.500 -0.404 0.000 2.629 413 R HA 0.805 5.145 4.340 0.000 0.000 0.266 413 R C -2.522 173.564 176.300 -0.357 0.000 1.051 413 R CA -0.309 55.440 56.100 -0.584 0.000 0.895 413 R CB 2.218 31.691 30.300 -1.378 0.000 1.246 413 R HN 0.554 nan 8.270 nan 0.000 0.459 414 V N 1.408 121.150 119.914 -0.286 0.000 3.074 414 V HA 0.743 4.863 4.120 0.000 0.000 0.314 414 V C -0.733 175.201 176.094 -0.266 0.000 1.117 414 V CA -1.166 60.910 62.300 -0.373 0.000 1.014 414 V CB 1.911 33.190 31.823 -0.906 0.000 1.057 414 V HN 0.986 nan 8.190 nan 0.000 0.438 415 R N -0.688 119.515 120.500 -0.496 0.000 2.698 415 R HA 0.689 5.029 4.340 0.000 0.000 0.275 415 R C -0.714 175.286 176.300 -0.500 0.000 1.001 415 R CA -0.414 55.332 56.100 -0.591 0.000 0.896 415 R CB 1.694 31.334 30.300 -1.100 0.000 1.218 415 R HN 0.708 nan 8.270 nan 0.000 0.462 416 T N 1.193 115.515 114.554 -0.387 0.000 2.727 416 T HA 0.392 4.743 4.350 0.000 0.000 0.298 416 T C -0.449 174.138 174.700 -0.188 0.000 0.942 416 T CA -0.274 61.683 62.100 -0.237 0.000 0.997 416 T CB 0.004 68.748 68.868 -0.208 0.000 0.917 416 T HN 0.697 nan 8.240 nan 0.000 0.487 417 S N 5.131 120.751 115.700 -0.133 0.000 2.536 417 S HA 0.802 5.272 4.470 0.000 0.000 0.298 417 S C -0.696 173.886 174.600 -0.030 0.000 1.083 417 S CA -1.126 57.016 58.200 -0.097 0.000 0.995 417 S CB 1.967 65.083 63.200 -0.140 0.000 1.058 417 S HN 0.832 nan 8.310 nan 0.000 0.488 418 R N 1.374 121.886 120.500 0.020 0.000 2.522 418 R HA 0.287 4.627 4.340 0.000 0.000 0.273 418 R C -0.447 175.933 176.300 0.133 0.000 1.133 418 R CA 0.543 56.680 56.100 0.061 0.000 0.969 418 R CB 1.274 31.612 30.300 0.064 0.000 1.235 418 R HN 1.522 nan 8.270 nan 0.000 0.433 419 T N 0.575 115.187 114.554 0.096 0.000 3.897 419 T HA -0.232 4.118 4.350 0.000 0.000 0.353 419 T C 0.918 175.608 174.700 -0.017 0.000 0.758 419 T CA 2.285 64.442 62.100 0.094 0.000 1.883 419 T CB -1.879 67.106 68.868 0.195 0.000 1.849 419 T HN 1.766 nan 8.240 nan 0.000 0.791 420 G N -0.923 107.831 108.800 -0.077 0.000 2.225 420 G HA2 -0.284 3.677 3.960 0.000 0.000 0.254 420 G HA3 -0.284 3.677 3.960 0.000 0.000 0.254 420 G C -0.059 174.647 174.900 -0.323 0.000 0.988 420 G CA 0.196 45.165 45.100 -0.220 0.000 0.625 420 G HN 1.005 nan 8.290 nan 0.000 0.527 421 Y N 1.413 121.679 120.300 -0.057 0.000 2.309 421 Y HA 0.558 5.109 4.550 0.000 0.000 0.327 421 Y C 0.865 176.697 175.900 -0.112 0.000 1.172 421 Y CA -0.203 57.854 58.100 -0.071 0.000 1.280 421 Y CB 0.861 39.289 38.460 -0.053 0.000 1.234 421 Y HN 0.279 nan 8.280 nan 0.000 0.512 422 N N -0.030 118.655 118.700 -0.024 0.000 2.381 422 N HA 0.673 5.413 4.740 0.000 0.000 0.294 422 N C -0.264 175.144 175.510 -0.171 0.000 1.216 422 N CA -0.801 52.154 53.050 -0.159 0.000 0.803 422 N CB 1.586 39.906 38.487 -0.278 0.000 1.372 422 N HN 0.728 nan 8.380 nan 0.000 0.500 423 G N -0.335 108.304 108.800 -0.268 0.000 2.552 423 G HA2 0.455 4.415 3.960 0.000 0.000 0.318 423 G HA3 0.455 4.415 3.960 0.000 0.000 0.318 423 G C -0.470 174.254 174.900 -0.293 0.000 1.240 423 G CA -0.549 44.409 45.100 -0.238 0.000 1.002 423 G HN 0.401 nan 8.290 nan 0.000 0.493 424 I N 0.628 121.080 120.570 -0.197 0.000 2.505 424 I HA 0.044 4.214 4.170 0.000 0.000 0.287 424 I C 0.099 176.148 176.117 -0.114 0.000 1.104 424 I CA -0.685 60.536 61.300 -0.132 0.000 1.387 424 I CB -0.168 37.786 38.000 -0.078 0.000 1.404 424 I HN 0.438 nan 8.210 nan 0.000 0.528 425 W N 6.074 127.259 121.300 -0.192 0.000 2.385 425 W HA 0.009 4.669 4.660 0.000 0.000 0.336 425 W C 1.327 177.671 176.519 -0.292 0.000 1.351 425 W CA -0.197 56.984 57.345 -0.274 0.000 1.295 425 W CB 0.502 29.795 29.460 -0.279 0.000 1.239 425 W HN 0.648 nan 8.180 nan 0.000 0.565 426 S N 2.824 118.509 115.700 -0.025 0.000 2.608 426 S HA 0.178 4.649 4.470 0.000 0.000 0.261 426 S C 0.181 174.645 174.600 -0.226 0.000 1.314 426 S CA -0.990 57.131 58.200 -0.133 0.000 0.992 426 S CB 0.869 63.970 63.200 -0.164 0.000 0.935 426 S HN 0.451 nan 8.310 nan 0.000 0.564 427 E N 0.148 120.255 120.200 -0.154 0.000 2.398 427 E HA 0.063 4.413 4.350 0.000 0.000 0.263 427 E C -0.549 175.944 176.600 -0.179 0.000 1.046 427 E CA 0.090 56.413 56.400 -0.129 0.000 0.908 427 E CB 0.307 29.993 29.700 -0.024 0.000 0.963 427 E HN 0.695 nan 8.360 nan 0.000 0.431 428 W N 1.449 122.682 121.300 -0.112 0.000 2.209 428 W HA -0.069 4.591 4.660 0.000 0.000 0.344 428 W C 1.352 177.824 176.519 -0.079 0.000 1.285 428 W CA 0.042 57.299 57.345 -0.148 0.000 1.267 428 W CB 0.306 29.634 29.460 -0.221 0.000 1.167 428 W HN 0.339 nan 8.180 nan 0.000 0.574 429 S N 1.573 117.408 115.700 0.225 0.000 2.584 429 S HA 0.032 4.502 4.470 0.000 0.000 0.270 429 S C 0.033 174.753 174.600 0.200 0.000 1.346 429 S CA -0.784 57.520 58.200 0.174 0.000 1.018 429 S CB 0.912 64.217 63.200 0.174 0.000 0.899 429 S HN 0.562 nan 8.310 nan 0.000 0.542 430 E N 0.838 121.147 120.200 0.181 0.000 2.376 430 E HA 0.336 4.686 4.350 0.000 0.000 0.266 430 E C 0.160 176.917 176.600 0.261 0.000 1.009 430 E CA -0.413 56.105 56.400 0.197 0.000 0.902 430 E CB 0.374 30.179 29.700 0.175 0.000 0.972 430 E HN 0.833 nan 8.360 nan 0.000 0.439 431 A N 4.863 127.876 122.820 0.321 0.000 2.537 431 A HA 0.046 4.367 4.320 0.000 0.000 0.260 431 A C 0.143 178.078 177.584 0.585 0.000 1.082 431 A CA 0.157 52.506 52.037 0.521 0.000 0.765 431 A CB 0.130 19.504 19.000 0.623 0.000 1.019 431 A HN 0.571 nan 8.150 nan 0.000 0.507 432 R N 1.874 122.676 120.500 0.504 0.000 2.460 432 R HA 0.600 4.941 4.340 0.000 0.000 0.303 432 R C 0.060 176.528 176.300 0.281 0.000 0.968 432 R CA 0.511 56.813 56.100 0.337 0.000 0.889 432 R CB 1.258 31.721 30.300 0.272 0.000 1.123 432 R HN 0.920 nan 8.270 nan 0.000 0.455 433 S N 2.466 118.116 115.700 -0.082 0.000 2.667 433 S HA 0.871 5.341 4.470 0.000 0.000 0.292 433 S C -1.376 173.258 174.600 0.056 0.000 1.126 433 S CA -0.772 57.185 58.200 -0.404 0.000 0.881 433 S CB 1.227 63.313 63.200 -1.857 0.000 1.132 433 S HN 0.718 nan 8.310 nan 0.000 0.492 434 W N -0.176 120.924 121.300 -0.334 0.000 2.988 434 W HA 0.760 5.420 4.660 0.000 0.000 0.355 434 W C -2.421 174.025 176.519 -0.122 0.000 1.233 434 W CA -0.800 56.447 57.345 -0.163 0.000 1.176 434 W CB 0.391 29.810 29.460 -0.068 0.000 1.477 434 W HN 0.525 nan 8.180 nan 0.000 0.582 435 D N 1.286 121.751 120.400 0.109 0.000 2.469 435 D HA 0.304 4.944 4.640 0.000 0.000 0.251 435 D C -0.541 175.853 176.300 0.157 0.000 1.173 435 D CA -0.440 53.564 54.000 0.006 0.000 0.882 435 D CB 1.828 42.632 40.800 0.006 0.000 1.129 435 D HN 0.342 nan 8.370 nan 0.000 0.549 436 T N 1.525 116.151 114.554 0.121 0.000 2.923 436 T HA -0.079 4.272 4.350 0.000 0.000 0.304 436 T C 0.472 175.303 174.700 0.219 0.000 1.044 436 T CA 0.331 62.570 62.100 0.231 0.000 1.141 436 T CB 0.406 69.360 68.868 0.144 0.000 1.023 436 T HN 0.349 nan 8.240 nan 0.000 0.533 437 E N 2.211 122.581 120.200 0.282 0.000 2.384 437 E HA 0.207 4.557 4.350 0.000 0.000 0.266 437 E C 0.305 176.981 176.600 0.127 0.000 1.012 437 E CA -0.354 56.149 56.400 0.171 0.000 0.901 437 E CB 0.611 30.397 29.700 0.144 0.000 0.967 437 E HN 0.553 nan 8.360 nan 0.000 0.435 438 S N 0.000 115.751 115.700 0.085 0.000 2.498 438 S HA 0.000 4.470 4.470 0.000 0.000 0.327 438 S CA 0.000 58.238 58.200 0.063 0.000 1.107 438 S CB 0.000 63.227 63.200 0.045 0.000 0.593 438 S HN 0.000 nan 8.310 nan 0.000 0.517