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 1gk4_1_D DATA FIRST_RESID 330 DATA SEQUENCE VDALKGTNES LERQMREMEE NFAVEAANYQ DTIGRLQDEI QNMKEEMARH DATA SEQUENCE LREYQDLLNV KMALDIEIAT YRKLLEGE 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 330 V HA 0.000 nan 4.120 nan 0.000 0.000 330 V C 0.000 176.094 176.094 0.001 0.000 0.000 330 V CA 0.000 62.300 62.300 0.001 0.000 0.000 330 V CB 0.000 31.823 31.823 0.000 0.000 0.000 331 D N 0.904 121.304 120.400 0.001 0.000 2.973 331 D HA -0.315 4.323 4.640 -0.002 0.000 0.203 331 D C 1.730 178.030 176.300 0.001 0.000 1.096 331 D CA 2.964 56.964 54.000 0.001 0.000 0.876 331 D CB -0.014 40.786 40.800 0.000 0.000 0.979 331 D HN 0.794 nan 8.370 nan 0.000 0.495 332 A N -1.075 121.745 122.820 0.000 0.000 1.903 332 A HA 0.045 4.364 4.320 -0.002 0.000 0.213 332 A C 2.063 179.648 177.584 0.001 0.000 1.185 332 A CA 0.877 52.914 52.037 0.001 0.000 0.628 332 A CB -0.650 18.351 19.000 0.000 0.000 0.830 332 A HN 0.278 nan 8.150 nan 0.000 0.446 333 L N 0.184 121.407 121.223 0.000 0.000 2.012 333 L HA -0.147 4.191 4.340 -0.002 0.000 0.210 333 L C 2.273 179.144 176.870 0.001 0.000 1.073 333 L CA 2.354 57.194 54.840 0.000 0.000 0.748 333 L CB -0.466 41.593 42.059 0.000 0.000 0.891 333 L HN 0.310 nan 8.230 nan 0.000 0.431 334 K N -0.180 120.221 120.400 0.001 0.000 2.152 334 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 334 K C 1.893 178.494 176.600 0.001 0.000 1.048 334 K CA 1.406 57.693 56.287 0.001 0.000 0.933 334 K CB -0.674 31.827 32.500 0.001 0.000 0.721 334 K HN 0.524 nan 8.250 nan 0.000 0.447 335 G N 0.309 109.110 108.800 0.001 0.000 2.414 335 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.215 335 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.215 335 G C 1.623 176.524 174.900 0.001 0.000 1.188 335 G CA 1.690 46.790 45.100 0.001 0.000 0.783 335 G HN 0.533 nan 8.290 nan 0.000 0.537 336 T N -0.526 114.029 114.554 0.001 0.000 2.777 336 T HA -0.099 4.249 4.350 -0.002 0.000 0.266 336 T C 2.146 176.847 174.700 0.001 0.000 1.040 336 T CA 1.449 63.550 62.100 0.001 0.000 1.141 336 T CB -0.377 68.492 68.868 0.001 0.000 0.868 336 T HN 0.139 nan 8.240 nan 0.000 0.444 337 N N 1.436 120.137 118.700 0.001 0.000 2.364 337 N HA -0.039 4.699 4.740 -0.002 0.000 0.183 337 N C 1.766 177.277 175.510 0.002 0.000 1.022 337 N CA 1.145 54.196 53.050 0.001 0.000 0.883 337 N CB -0.322 38.166 38.487 0.001 0.000 0.965 337 N HN 0.781 nan 8.380 nan 0.000 0.438 338 E N -0.025 120.177 120.200 0.002 0.000 2.028 338 E HA -0.026 4.323 4.350 -0.002 0.000 0.190 338 E C 1.529 178.131 176.600 0.003 0.000 0.984 338 E CA 0.959 57.361 56.400 0.002 0.000 0.800 338 E CB 0.038 29.739 29.700 0.002 0.000 0.758 338 E HN 0.110 nan 8.360 nan 0.000 0.448 339 S N 0.728 116.429 115.700 0.003 0.000 2.382 339 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 339 S C 1.942 176.545 174.600 0.004 0.000 1.027 339 S CA 0.811 59.013 58.200 0.003 0.000 0.991 339 S CB -0.190 63.012 63.200 0.003 0.000 0.823 339 S HN 0.271 nan 8.310 nan 0.000 0.469 340 L N 1.433 122.658 121.223 0.003 0.000 2.046 340 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 340 L C 2.591 179.463 176.870 0.004 0.000 1.077 340 L CA 1.087 55.929 54.840 0.003 0.000 0.747 340 L CB -0.600 41.460 42.059 0.002 0.000 0.896 340 L HN 0.299 nan 8.230 nan 0.000 0.432 341 E N 0.058 120.260 120.200 0.004 0.000 2.110 341 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 341 E C 2.202 178.806 176.600 0.007 0.000 0.988 341 E CA 1.019 57.422 56.400 0.005 0.000 0.804 341 E CB -0.208 29.495 29.700 0.005 0.000 0.745 341 E HN 0.434 nan 8.360 nan 0.000 0.458 342 R N 0.948 121.452 120.500 0.006 0.000 2.081 342 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 342 R C 2.381 178.686 176.300 0.009 0.000 1.131 342 R CA 1.344 57.449 56.100 0.007 0.000 0.960 342 R CB 0.050 30.354 30.300 0.006 0.000 0.856 342 R HN 0.192 nan 8.270 nan 0.000 0.436 343 Q N -0.367 119.438 119.800 0.008 0.000 2.124 343 Q HA -0.168 4.170 4.340 -0.002 0.000 0.202 343 Q C 2.158 178.165 176.000 0.012 0.000 0.977 343 Q CA 1.749 57.558 55.803 0.010 0.000 0.850 343 Q CB -0.017 28.725 28.738 0.007 0.000 0.901 343 Q HN 0.402 nan 8.270 nan 0.000 0.429 344 M N -0.177 119.429 119.600 0.011 0.000 2.159 344 M HA -0.183 4.296 4.480 -0.002 0.000 0.263 344 M C 2.087 178.398 176.300 0.019 0.000 1.063 344 M CA 1.509 56.816 55.300 0.012 0.000 1.110 344 M CB -0.100 32.505 32.600 0.009 0.000 1.374 344 M HN 0.108 nan 8.290 nan 0.000 0.411 345 R N 0.122 120.633 120.500 0.017 0.000 2.070 345 R HA -0.154 4.184 4.340 -0.002 0.000 0.233 345 R C 2.013 178.328 176.300 0.025 0.000 1.137 345 R CA 1.675 57.788 56.100 0.020 0.000 0.945 345 R CB -0.531 29.778 30.300 0.015 0.000 0.845 345 R HN 0.467 nan 8.270 nan 0.000 0.430 346 E N 0.460 120.673 120.200 0.022 0.000 2.130 346 E HA -0.243 4.105 4.350 -0.002 0.000 0.196 346 E C 2.091 178.713 176.600 0.037 0.000 0.998 346 E CA 1.577 57.992 56.400 0.024 0.000 0.806 346 E CB -0.113 29.599 29.700 0.019 0.000 0.738 346 E HN 0.333 nan 8.360 nan 0.000 0.459 347 M N 0.331 119.954 119.600 0.038 0.000 2.067 347 M HA -0.204 4.274 4.480 -0.002 0.000 0.260 347 M C 2.140 178.494 176.300 0.089 0.000 1.069 347 M CA 1.630 56.962 55.300 0.054 0.000 1.117 347 M CB -0.331 32.288 32.600 0.033 0.000 1.334 347 M HN 0.070 nan 8.290 nan 0.000 0.407 348 E N 0.238 120.484 120.200 0.076 0.000 2.077 348 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 348 E C 1.848 178.507 176.600 0.099 0.000 0.989 348 E CA 1.316 57.777 56.400 0.101 0.000 0.800 348 E CB -0.191 29.549 29.700 0.067 0.000 0.746 348 E HN 0.594 nan 8.360 nan 0.000 0.452 349 E N 0.668 120.905 120.200 0.062 0.000 2.106 349 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 349 E C 1.912 178.534 176.600 0.037 0.000 0.984 349 E CA 0.589 57.012 56.400 0.038 0.000 0.806 349 E CB -0.030 29.683 29.700 0.022 0.000 0.750 349 E HN 0.181 nan 8.360 nan 0.000 0.458 350 N N 0.603 119.339 118.700 0.059 0.000 2.142 350 N HA -0.140 4.598 4.740 -0.002 0.000 0.186 350 N C 1.534 177.095 175.510 0.085 0.000 1.023 350 N CA 0.864 53.949 53.050 0.058 0.000 0.852 350 N CB -0.309 38.221 38.487 0.072 0.000 0.998 350 N HN 0.106 nan 8.380 nan 0.000 0.424 351 F N 1.627 121.576 119.950 -0.001 0.000 2.407 351 F HA 0.138 4.664 4.527 -0.002 0.000 0.299 351 F C 2.089 177.892 175.800 0.005 0.000 1.097 351 F CA 0.401 58.407 58.000 0.009 0.000 1.422 351 F CB -0.228 38.789 39.000 0.028 0.000 1.067 351 F HN -0.013 nan 8.300 nan 0.000 0.539 352 A N -0.282 122.505 122.820 -0.055 0.000 1.902 352 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 352 A C 2.342 179.803 177.584 -0.205 0.000 1.181 352 A CA 1.841 53.804 52.037 -0.122 0.000 0.623 352 A CB -1.492 17.492 19.000 -0.025 0.000 0.818 352 A HN 0.336 nan 8.150 nan 0.000 0.443 353 V N -0.184 119.634 119.914 -0.161 0.000 2.515 353 V HA -0.181 3.938 4.120 -0.002 0.000 0.250 353 V C 2.079 178.012 176.094 -0.269 0.000 1.058 353 V CA 2.696 64.895 62.300 -0.168 0.000 1.064 353 V CB -0.351 31.408 31.823 -0.107 0.000 0.675 353 V HN 0.721 nan 8.190 nan 0.000 0.461 354 E N -0.066 119.918 120.200 -0.360 0.000 2.072 354 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 354 E C 2.183 178.340 176.600 -0.738 0.000 0.982 354 E CA 1.133 57.223 56.400 -0.516 0.000 0.803 354 E CB -0.236 29.240 29.700 -0.373 0.000 0.755 354 E HN 0.709 nan 8.360 nan 0.000 0.453 355 A N 1.073 123.434 122.820 -0.766 0.000 1.969 355 A HA -0.022 4.296 4.320 -0.002 0.000 0.218 355 A C 2.306 179.758 177.584 -0.220 0.000 1.169 355 A CA 1.482 53.225 52.037 -0.491 0.000 0.635 355 A CB -0.490 18.122 19.000 -0.647 0.000 0.810 355 A HN 0.373 nan 8.150 nan 0.000 0.445 356 A N 0.423 123.100 122.820 -0.238 0.000 1.898 356 A HA -0.193 4.125 4.320 -0.002 0.000 0.216 356 A C 1.876 179.384 177.584 -0.127 0.000 1.181 356 A CA 1.629 53.584 52.037 -0.136 0.000 0.620 356 A CB -0.818 18.109 19.000 -0.121 0.000 0.819 356 A HN 0.701 nan 8.150 nan 0.000 0.442 357 N N -1.585 116.985 118.700 -0.216 0.000 2.166 357 N HA -0.183 4.555 4.740 -0.002 0.000 0.186 357 N C 1.567 176.999 175.510 -0.130 0.000 1.019 357 N CA 1.563 54.490 53.050 -0.204 0.000 0.856 357 N CB -0.298 38.009 38.487 -0.301 0.000 0.993 357 N HN 0.558 nan 8.380 nan 0.000 0.426 358 Y N 1.719 121.970 120.300 -0.081 0.000 2.089 358 Y HA -0.176 4.372 4.550 -0.003 0.000 0.282 358 Y C 2.494 178.369 175.900 -0.042 0.000 1.139 358 Y CA 1.023 59.091 58.100 -0.054 0.000 1.123 358 Y CB -0.857 37.570 38.460 -0.056 0.000 0.980 358 Y HN 0.089 nan 8.280 nan 0.000 0.493 359 Q N -0.091 119.785 119.800 0.127 0.000 2.133 359 Q HA -0.256 4.082 4.340 -0.002 0.000 0.208 359 Q C 1.707 177.727 176.000 0.034 0.000 0.991 359 Q CA 1.833 57.671 55.803 0.059 0.000 0.867 359 Q CB -0.362 28.391 28.738 0.026 0.000 0.911 359 Q HN 0.449 nan 8.270 nan 0.000 0.417 360 D N -0.085 120.323 120.400 0.014 0.000 2.095 360 D HA -0.136 4.503 4.640 -0.002 0.000 0.192 360 D C 1.980 178.290 176.300 0.017 0.000 0.990 360 D CA 1.849 55.850 54.000 0.002 0.000 0.836 360 D CB -0.556 40.233 40.800 -0.018 0.000 0.979 360 D HN 0.140 nan 8.370 nan 0.000 0.447 361 T N 1.015 115.586 114.554 0.028 0.000 2.620 361 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 361 T C 2.140 176.864 174.700 0.040 0.000 1.044 361 T CA 1.157 63.281 62.100 0.040 0.000 1.161 361 T CB -0.512 68.398 68.868 0.071 0.000 0.862 361 T HN 0.168 nan 8.240 nan 0.000 0.438 362 I N 0.964 121.565 120.570 0.052 0.000 2.248 362 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 362 I C 2.812 178.942 176.117 0.022 0.000 1.107 362 I CA 1.383 62.704 61.300 0.035 0.000 1.373 362 I CB -0.790 37.231 38.000 0.035 0.000 1.055 362 I HN 0.351 nan 8.210 nan 0.000 0.418 363 G N 1.603 110.415 108.800 0.020 0.000 2.414 363 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 363 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 363 G C 1.702 176.608 174.900 0.009 0.000 1.188 363 G CA 0.853 45.960 45.100 0.012 0.000 0.783 363 G HN 0.444 nan 8.290 nan 0.000 0.537 364 R N 0.304 120.810 120.500 0.010 0.000 2.091 364 R HA 0.074 4.412 4.340 -0.002 0.000 0.238 364 R C 2.362 178.667 176.300 0.009 0.000 1.136 364 R CA 1.419 57.523 56.100 0.008 0.000 0.959 364 R CB -0.732 29.573 30.300 0.007 0.000 0.856 364 R HN 0.371 nan 8.270 nan 0.000 0.437 365 L N 0.724 121.954 121.223 0.012 0.000 2.046 365 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 365 L C 2.806 179.681 176.870 0.008 0.000 1.077 365 L CA 1.637 56.483 54.840 0.011 0.000 0.747 365 L CB -0.619 41.448 42.059 0.013 0.000 0.896 365 L HN 0.362 nan 8.230 nan 0.000 0.432 366 Q N -0.186 119.618 119.800 0.007 0.000 2.124 366 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 366 Q C 1.792 177.794 176.000 0.003 0.000 0.977 366 Q CA 1.433 57.239 55.803 0.005 0.000 0.850 366 Q CB -0.106 28.634 28.738 0.005 0.000 0.901 366 Q HN 0.504 nan 8.270 nan 0.000 0.429 367 D N 0.711 121.113 120.400 0.003 0.000 2.097 367 D HA -0.178 4.460 4.640 -0.002 0.000 0.197 367 D C 1.675 177.976 176.300 0.001 0.000 0.984 367 D CA 1.026 55.027 54.000 0.001 0.000 0.826 367 D CB -0.151 40.650 40.800 0.001 0.000 0.973 367 D HN 0.313 nan 8.370 nan 0.000 0.460 368 E N 0.299 120.501 120.200 0.003 0.000 2.130 368 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 368 E C 2.127 178.729 176.600 0.003 0.000 0.998 368 E CA 0.728 57.130 56.400 0.004 0.000 0.806 368 E CB 0.072 29.776 29.700 0.006 0.000 0.738 368 E HN 0.109 nan 8.360 nan 0.000 0.459 369 I N 0.944 121.516 120.570 0.003 0.000 2.226 369 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 369 I C 2.557 178.674 176.117 -0.001 0.000 1.100 369 I CA 1.277 62.578 61.300 0.002 0.000 1.374 369 I CB -1.213 36.788 38.000 0.002 0.000 1.057 369 I HN 0.282 nan 8.210 nan 0.000 0.413 370 Q N 1.600 121.399 119.800 -0.002 0.000 2.079 370 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 370 Q C 1.867 177.861 176.000 -0.009 0.000 0.974 370 Q CA 1.845 57.645 55.803 -0.005 0.000 0.840 370 Q CB -0.282 28.453 28.738 -0.005 0.000 0.898 370 Q HN 0.383 nan 8.270 nan 0.000 0.430 371 N N -0.741 117.954 118.700 -0.008 0.000 2.104 371 N HA -0.126 4.613 4.740 -0.002 0.000 0.190 371 N C 1.527 177.027 175.510 -0.017 0.000 1.024 371 N CA 1.768 54.810 53.050 -0.012 0.000 0.853 371 N CB -0.170 38.313 38.487 -0.007 0.000 1.008 371 N HN 0.323 nan 8.380 nan 0.000 0.424 372 M N 0.297 119.892 119.600 -0.008 0.000 2.175 372 M HA -0.085 4.393 4.480 -0.002 0.000 0.264 372 M C 1.729 178.023 176.300 -0.011 0.000 1.063 372 M CA 1.202 56.499 55.300 -0.004 0.000 1.119 372 M CB -0.087 32.518 32.600 0.008 0.000 1.377 372 M HN 0.084 nan 8.290 nan 0.000 0.415 373 K N 0.203 120.597 120.400 -0.010 0.000 2.063 373 K HA -0.184 4.134 4.320 -0.002 0.000 0.208 373 K C 1.791 178.377 176.600 -0.024 0.000 1.048 373 K CA 1.481 57.761 56.287 -0.011 0.000 0.928 373 K CB -0.117 32.378 32.500 -0.008 0.000 0.713 373 K HN 0.421 nan 8.250 nan 0.000 0.442 374 E N 0.600 120.780 120.200 -0.032 0.000 2.028 374 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 374 E C 2.093 178.641 176.600 -0.086 0.000 0.988 374 E CA 0.965 57.337 56.400 -0.046 0.000 0.799 374 E CB 0.047 29.723 29.700 -0.040 0.000 0.755 374 E HN 0.280 nan 8.360 nan 0.000 0.447 375 E N 0.418 120.553 120.200 -0.109 0.000 2.058 375 E HA -0.273 4.075 4.350 -0.002 0.000 0.194 375 E C 2.068 178.482 176.600 -0.310 0.000 0.997 375 E CA 1.327 57.589 56.400 -0.230 0.000 0.801 375 E CB -0.014 29.588 29.700 -0.164 0.000 0.746 375 E HN 0.083 nan 8.360 nan 0.000 0.450 376 M N 0.770 120.309 119.600 -0.102 0.000 2.117 376 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 376 M C 1.989 178.284 176.300 -0.007 0.000 1.065 376 M CA 1.900 57.204 55.300 0.007 0.000 1.114 376 M CB -0.482 32.141 32.600 0.040 0.000 1.361 376 M HN 0.166 nan 8.290 nan 0.000 0.408 377 A N -0.057 122.743 122.820 -0.033 0.000 1.908 377 A HA -0.228 4.090 4.320 -0.002 0.000 0.218 377 A C 2.373 179.948 177.584 -0.015 0.000 1.181 377 A CA 2.127 54.155 52.037 -0.014 0.000 0.627 377 A CB -0.829 18.160 19.000 -0.020 0.000 0.818 377 A HN 0.616 nan 8.150 nan 0.000 0.445 378 R N -1.112 119.344 120.500 -0.074 0.000 2.070 378 R HA -0.193 4.145 4.340 -0.002 0.000 0.233 378 R C 2.075 178.380 176.300 0.008 0.000 1.137 378 R CA 1.985 58.044 56.100 -0.069 0.000 0.945 378 R CB -0.544 29.665 30.300 -0.152 0.000 0.845 378 R HN 0.776 nan 8.270 nan 0.000 0.430 379 H N 0.111 119.200 119.070 0.032 0.000 2.319 379 H HA -0.155 4.402 4.556 0.002 0.000 0.297 379 H C 2.203 177.576 175.328 0.075 0.000 1.097 379 H CA 1.694 57.770 56.048 0.048 0.000 1.285 379 H CB -0.067 29.715 29.762 0.034 0.000 1.368 379 H HN 0.189 nan 8.280 nan 0.000 0.495 380 L N 0.112 121.442 121.223 0.179 0.000 2.079 380 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 380 L C 2.598 179.558 176.870 0.150 0.000 1.081 380 L CA 1.153 56.075 54.840 0.136 0.000 0.752 380 L CB -0.286 41.815 42.059 0.071 0.000 0.896 380 L HN 0.211 nan 8.230 nan 0.000 0.433 381 R N 0.142 120.707 120.500 0.107 0.000 2.066 381 R HA -0.160 4.178 4.340 -0.002 0.000 0.232 381 R C 2.211 178.569 176.300 0.097 0.000 1.131 381 R CA 1.403 57.553 56.100 0.084 0.000 0.955 381 R CB -0.162 30.168 30.300 0.050 0.000 0.851 381 R HN 0.314 nan 8.270 nan 0.000 0.432 382 E N -0.998 119.270 120.200 0.114 0.000 2.118 382 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 382 E C 1.548 178.210 176.600 0.103 0.000 0.992 382 E CA 1.392 57.853 56.400 0.103 0.000 0.804 382 E CB -0.137 29.644 29.700 0.134 0.000 0.741 382 E HN 0.367 nan 8.360 nan 0.000 0.458 383 Y N 1.304 121.630 120.300 0.042 0.000 2.200 383 Y HA -0.246 4.301 4.550 -0.006 0.000 0.290 383 Y C 2.443 178.355 175.900 0.020 0.000 1.137 383 Y CA 1.954 60.069 58.100 0.026 0.000 1.163 383 Y CB -0.008 38.467 38.460 0.025 0.000 0.988 383 Y HN -0.017 nan 8.280 nan 0.000 0.518 384 Q N -0.001 119.885 119.800 0.144 0.000 2.084 384 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 384 Q C 1.536 177.523 176.000 -0.022 0.000 0.978 384 Q CA 2.064 57.907 55.803 0.067 0.000 0.844 384 Q CB -0.102 28.689 28.738 0.088 0.000 0.898 384 Q HN 0.450 nan 8.270 nan 0.000 0.426 385 D N 0.351 120.743 120.400 -0.013 0.000 2.117 385 D HA -0.156 4.483 4.640 -0.002 0.000 0.198 385 D C 1.843 178.101 176.300 -0.069 0.000 0.982 385 D CA 0.729 54.713 54.000 -0.028 0.000 0.828 385 D CB -0.217 40.579 40.800 -0.006 0.000 0.967 385 D HN 0.236 nan 8.370 nan 0.000 0.464 386 L N 0.468 121.620 121.223 -0.118 0.000 2.083 386 L HA -0.082 4.256 4.340 -0.002 0.000 0.209 386 L C 1.984 178.736 176.870 -0.197 0.000 1.083 386 L CA 1.149 55.894 54.840 -0.158 0.000 0.752 386 L CB -0.477 41.461 42.059 -0.202 0.000 0.899 386 L HN -0.015 nan 8.230 nan 0.000 0.433 387 L N -0.303 120.757 121.223 -0.271 0.000 2.141 387 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 387 L C 2.176 178.986 176.870 -0.100 0.000 1.094 387 L CA 1.463 56.176 54.840 -0.211 0.000 0.763 387 L CB -0.945 40.986 42.059 -0.214 0.000 0.908 387 L HN 0.362 nan 8.230 nan 0.000 0.437 388 N N -0.892 117.764 118.700 -0.074 0.000 2.188 388 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 388 N C 1.887 177.375 175.510 -0.037 0.000 1.018 388 N CA 1.469 54.495 53.050 -0.040 0.000 0.858 388 N CB -0.218 38.254 38.487 -0.025 0.000 0.989 388 N HN 0.237 nan 8.380 nan 0.000 0.426 389 V N 1.756 121.642 119.914 -0.046 0.000 2.295 389 V HA -0.216 3.902 4.120 -0.002 0.000 0.246 389 V C 2.485 178.560 176.094 -0.032 0.000 1.049 389 V CA 1.517 63.797 62.300 -0.035 0.000 1.024 389 V CB -0.433 31.367 31.823 -0.038 0.000 0.648 389 V HN 0.332 nan 8.190 nan 0.000 0.447 390 K N -0.343 120.028 120.400 -0.049 0.000 2.103 390 K HA -0.236 4.083 4.320 -0.002 0.000 0.207 390 K C 2.212 178.798 176.600 -0.022 0.000 1.048 390 K CA 2.045 58.308 56.287 -0.039 0.000 0.930 390 K CB -0.198 32.268 32.500 -0.058 0.000 0.716 390 K HN 0.438 nan 8.250 nan 0.000 0.444 391 M N 0.129 119.714 119.600 -0.024 0.000 2.117 391 M HA -0.139 4.339 4.480 -0.002 0.000 0.262 391 M C 1.984 178.281 176.300 -0.005 0.000 1.065 391 M CA 1.727 57.019 55.300 -0.012 0.000 1.114 391 M CB -0.093 32.499 32.600 -0.013 0.000 1.361 391 M HN 0.264 nan 8.290 nan 0.000 0.408 392 A N 0.729 123.545 122.820 -0.007 0.000 1.877 392 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 392 A C 2.003 179.593 177.584 0.010 0.000 1.186 392 A CA 1.746 53.783 52.037 -0.001 0.000 0.620 392 A CB -1.153 17.846 19.000 -0.002 0.000 0.822 392 A HN 0.599 nan 8.150 nan 0.000 0.443 393 L N -0.526 120.704 121.223 0.012 0.000 2.042 393 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 393 L C 2.072 178.963 176.870 0.035 0.000 1.076 393 L CA 1.523 56.380 54.840 0.028 0.000 0.749 393 L CB -0.802 41.267 42.059 0.016 0.000 0.893 393 L HN 0.321 nan 8.230 nan 0.000 0.432 394 D N 0.243 120.655 120.400 0.019 0.000 2.178 394 D HA -0.117 4.521 4.640 -0.002 0.000 0.201 394 D C 2.280 178.595 176.300 0.025 0.000 0.980 394 D CA 1.212 55.225 54.000 0.021 0.000 0.842 394 D CB 0.074 40.880 40.800 0.010 0.000 0.948 394 D HN 0.366 nan 8.370 nan 0.000 0.472 395 I N 0.650 121.230 120.570 0.017 0.000 2.333 395 I HA -0.155 4.014 4.170 -0.002 0.000 0.246 395 I C 2.426 178.549 176.117 0.010 0.000 1.106 395 I CA 0.673 61.978 61.300 0.008 0.000 1.411 395 I CB -0.099 37.898 38.000 -0.004 0.000 1.082 395 I HN -0.069 nan 8.210 nan 0.000 0.420 396 E N 1.358 121.573 120.200 0.024 0.000 2.085 396 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 396 E C 2.312 178.999 176.600 0.145 0.000 0.994 396 E CA 1.368 57.789 56.400 0.034 0.000 0.801 396 E CB 0.022 29.777 29.700 0.093 0.000 0.743 396 E HN 0.437 nan 8.360 nan 0.000 0.453 397 I N 0.508 121.180 120.570 0.170 0.000 2.226 397 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 397 I C 2.472 178.674 176.117 0.142 0.000 1.100 397 I CA 0.962 62.380 61.300 0.196 0.000 1.374 397 I CB -0.254 37.805 38.000 0.097 0.000 1.057 397 I HN 0.149 nan 8.210 nan 0.000 0.413 398 A N 0.018 122.882 122.820 0.074 0.000 1.972 398 A HA -0.181 4.137 4.320 -0.002 0.000 0.219 398 A C 2.348 179.954 177.584 0.037 0.000 1.169 398 A CA 2.246 54.311 52.037 0.047 0.000 0.635 398 A CB -0.918 18.096 19.000 0.024 0.000 0.810 398 A HN 0.368 nan 8.150 nan 0.000 0.446 399 T N -1.315 113.245 114.554 0.010 0.000 2.701 399 T HA -0.124 4.225 4.350 -0.002 0.000 0.263 399 T C 1.734 176.416 174.700 -0.030 0.000 1.040 399 T CA 1.712 63.779 62.100 -0.055 0.000 1.147 399 T CB -0.447 68.328 68.868 -0.155 0.000 0.865 399 T HN 0.512 nan 8.240 nan 0.000 0.426 400 Y N 1.765 122.064 120.300 -0.003 0.000 2.114 400 Y HA -0.142 4.408 4.550 -0.001 0.000 0.282 400 Y C 2.656 178.554 175.900 -0.002 0.000 1.165 400 Y CA 1.199 59.297 58.100 -0.003 0.000 1.148 400 Y CB -0.335 38.123 38.460 -0.003 0.000 0.972 400 Y HN 0.103 nan 8.280 nan 0.000 0.504 401 R N 0.095 120.697 120.500 0.170 0.000 2.091 401 R HA -0.176 4.162 4.340 -0.002 0.000 0.238 401 R C 2.166 178.503 176.300 0.062 0.000 1.136 401 R CA 1.721 57.877 56.100 0.092 0.000 0.959 401 R CB -0.293 30.045 30.300 0.064 0.000 0.856 401 R HN 0.343 nan 8.270 nan 0.000 0.437 402 K N 0.832 121.260 120.400 0.046 0.000 2.002 402 K HA -0.130 4.188 4.320 -0.002 0.000 0.209 402 K C 2.159 178.775 176.600 0.026 0.000 1.048 402 K CA 1.125 57.427 56.287 0.024 0.000 0.930 402 K CB -0.324 32.181 32.500 0.008 0.000 0.714 402 K HN 0.133 nan 8.250 nan 0.000 0.438 403 L N 1.262 122.503 121.223 0.029 0.000 2.189 403 L HA -0.166 4.173 4.340 -0.002 0.000 0.214 403 L C 1.616 178.514 176.870 0.047 0.000 1.097 403 L CA 1.176 56.034 54.840 0.030 0.000 0.764 403 L CB 0.019 42.094 42.059 0.026 0.000 0.900 403 L HN 0.214 nan 8.230 nan 0.000 0.436 404 L N -0.747 120.514 121.223 0.063 0.000 2.629 404 L HA 0.042 4.380 4.340 -0.002 0.000 0.230 404 L C 0.977 177.866 176.870 0.032 0.000 1.151 404 L CA 0.028 54.899 54.840 0.051 0.000 0.924 404 L CB -0.031 42.062 42.059 0.057 0.000 1.137 404 L HN 0.203 nan 8.230 nan 0.000 0.457 405 E N 0.143 120.359 120.200 0.027 0.000 2.434 405 E HA 0.242 4.590 4.350 -0.002 0.000 0.243 405 E C 0.944 177.552 176.600 0.014 0.000 1.250 405 E CA 0.249 56.660 56.400 0.019 0.000 1.568 405 E CB 0.119 29.830 29.700 0.017 0.000 1.435 405 E HN 0.373 nan 8.360 nan 0.000 0.432 406 G N -0.446 108.363 108.800 0.015 0.000 4.197 406 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.197 406 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.197 406 G C 0.530 175.438 174.900 0.013 0.000 1.033 406 G CA -0.033 45.074 45.100 0.012 0.000 0.876 406 G HN 0.506 nan 8.290 nan 0.000 0.314 407 E N 0.000 120.210 120.200 0.017 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 407 E CA 0.000 56.411 56.400 0.018 0.000 0.976 407 E CB 0.000 29.717 29.700 0.028 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440