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 3ded_1_C DATA FIRST_RESID 337 DATA SEQUENCE DGEEDEIVQR EDGSWLVDGX VSLDRFREFF ELEAPLPGEA GGNIHTLAGV DATA SEQUENCE XLYQLGRVPS VTDRFEWNGF SFEVVDXDRT RVDKILVQRH H 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 337 D HA 0.000 nan 4.640 nan 0.000 0.175 337 D C 0.000 176.302 176.300 0.004 0.000 2.045 337 D CA 0.000 54.001 54.000 0.002 0.000 0.868 337 D CB 0.000 40.802 40.800 0.003 0.000 0.688 338 G N -0.529 108.274 108.800 0.006 0.000 2.492 338 G HA2 0.507 4.467 3.960 0.001 0.000 0.065 338 G HA3 0.507 4.467 3.960 0.001 0.000 0.065 338 G C -1.175 173.731 174.900 0.010 0.000 0.956 338 G CA 1.266 46.370 45.100 0.007 0.000 1.223 338 G HN 1.196 nan 8.290 nan 0.000 0.511 339 E N -0.091 120.116 120.200 0.012 0.000 4.021 339 E HA 0.139 4.490 4.350 0.001 0.000 0.369 339 E C -1.110 175.492 176.600 0.003 0.000 1.087 339 E CA -0.408 55.996 56.400 0.008 0.000 0.852 339 E CB 0.556 30.259 29.700 0.005 0.000 1.204 339 E HN 0.434 nan 8.360 nan 0.000 0.536 340 E N 3.313 123.514 120.200 0.001 0.000 2.729 340 E HA -0.101 4.250 4.350 0.001 0.000 0.246 340 E C -0.724 175.852 176.600 -0.039 0.000 0.984 340 E CA 0.589 56.983 56.400 -0.010 0.000 0.951 340 E CB 0.349 30.048 29.700 -0.002 0.000 0.914 340 E HN 0.449 nan 8.360 nan 0.000 0.509 341 D N 4.193 124.541 120.400 -0.087 0.000 2.358 341 D HA -0.042 4.599 4.640 0.001 0.000 0.258 341 D C -0.291 175.904 176.300 -0.176 0.000 1.223 341 D CA 0.151 54.034 54.000 -0.195 0.000 0.886 341 D CB 0.553 41.084 40.800 -0.447 0.000 1.120 341 D HN 0.308 nan 8.370 nan 0.000 0.482 342 E N 2.893 123.032 120.200 -0.102 0.000 2.614 342 E HA 0.276 4.627 4.350 0.001 0.000 0.321 342 E C -0.124 176.463 176.600 -0.022 0.000 1.354 342 E CA -0.131 56.246 56.400 -0.038 0.000 1.469 342 E CB -0.383 29.317 29.700 0.001 0.000 1.197 342 E HN 0.451 nan 8.360 nan 0.000 0.497 343 I N -0.254 120.284 120.570 -0.054 0.000 2.644 343 I HA 0.402 4.573 4.170 0.001 0.000 0.291 343 I C -0.558 175.739 176.117 0.300 0.000 1.180 343 I CA -0.919 60.433 61.300 0.087 0.000 1.040 343 I CB 2.009 nan 38.000 nan 0.000 1.255 343 I HN -0.058 nan 8.210 nan 0.000 0.422 344 V N 4.629 124.752 119.914 0.348 0.000 2.487 344 V HA 0.560 4.680 4.120 0.001 0.000 0.298 344 V C 0.015 176.096 176.094 -0.021 0.000 1.028 344 V CA -0.859 61.559 62.300 0.195 0.000 0.860 344 V CB 1.441 33.309 31.823 0.075 0.000 0.991 344 V HN 1.007 nan 8.190 nan 0.000 0.427 345 Q N 3.844 123.336 119.800 -0.513 0.000 2.288 345 Q HA 0.437 4.778 4.340 0.001 0.000 0.254 345 Q C -0.159 175.564 176.000 -0.461 0.000 0.932 345 Q CA -0.483 54.717 55.803 -1.005 0.000 0.902 345 Q CB 1.053 28.821 28.738 -1.618 0.000 1.203 345 Q HN 0.659 nan 8.270 nan 0.000 0.415 346 R N 2.097 122.373 120.500 -0.374 0.000 2.546 346 R HA 0.109 4.450 4.340 0.001 0.000 0.266 346 R C 0.949 177.134 176.300 -0.192 0.000 1.086 346 R CA -0.481 55.497 56.100 -0.204 0.000 1.160 346 R CB 0.540 30.762 30.300 -0.131 0.000 1.138 346 R HN 0.759 nan 8.270 nan 0.000 0.567 347 E N 1.102 121.229 120.200 -0.122 0.000 2.147 347 E HA -0.255 4.096 4.350 0.001 0.000 0.199 347 E C 0.850 177.394 176.600 -0.093 0.000 1.005 347 E CA 1.830 58.173 56.400 -0.096 0.000 0.810 347 E CB -0.029 29.634 29.700 -0.063 0.000 0.736 347 E HN 0.589 nan 8.360 nan 0.000 0.460 348 D N -1.275 119.070 120.400 -0.092 0.000 2.339 348 D HA 0.033 4.673 4.640 0.001 0.000 0.217 348 D C 1.281 177.528 176.300 -0.089 0.000 1.050 348 D CA 0.760 54.717 54.000 -0.073 0.000 0.856 348 D CB 0.527 41.297 40.800 -0.050 0.000 0.922 348 D HN 0.241 nan 8.370 nan 0.000 0.518 349 G N 0.250 108.963 108.800 -0.145 0.000 2.213 349 G HA2 -0.286 3.674 3.960 0.001 0.000 0.236 349 G HA3 -0.286 3.674 3.960 0.001 0.000 0.236 349 G C 0.497 175.282 174.900 -0.192 0.000 0.991 349 G CA 0.350 45.354 45.100 -0.161 0.000 0.629 349 G HN 0.800 nan 8.290 nan 0.000 0.517 350 S N -0.827 114.782 115.700 -0.152 0.000 2.596 350 S HA 0.582 5.053 4.470 0.001 0.000 0.260 350 S C -0.274 174.217 174.600 -0.181 0.000 1.336 350 S CA 0.156 58.320 58.200 -0.059 0.000 0.993 350 S CB 0.986 64.168 63.200 -0.030 0.000 0.923 350 S HN 0.609 nan 8.310 nan 0.000 0.567 351 W N -0.014 121.339 121.300 0.088 0.000 2.785 351 W HA 0.576 5.236 4.660 0.001 0.000 0.333 351 W C -1.045 175.534 176.519 0.100 0.000 1.062 351 W CA -0.817 56.610 57.345 0.137 0.000 1.233 351 W CB 1.464 31.097 29.460 0.288 0.000 1.413 351 W HN 0.500 nan 8.180 nan 0.000 0.489 352 L N 4.111 125.509 121.223 0.292 0.000 2.257 352 L HA 0.573 4.913 4.340 0.001 0.000 0.290 352 L C -0.410 176.599 176.870 0.231 0.000 1.044 352 L CA -0.822 54.140 54.840 0.203 0.000 0.810 352 L CB 0.448 42.575 42.059 0.113 0.000 1.193 352 L HN 0.082 nan 8.230 nan 0.000 0.425 353 V N 2.172 122.217 119.914 0.219 0.000 2.540 353 V HA 0.243 4.363 4.120 0.001 0.000 0.302 353 V C -0.048 176.130 176.094 0.141 0.000 1.035 353 V CA -0.881 61.541 62.300 0.204 0.000 0.873 353 V CB 2.013 34.016 31.823 0.300 0.000 0.992 353 V HN 0.614 nan 8.190 nan 0.000 0.428 354 D N 2.968 123.429 120.400 0.102 0.000 2.455 354 D HA 0.155 4.795 4.640 0.001 0.000 0.241 354 D C 0.732 177.074 176.300 0.069 0.000 1.138 354 D CA 0.616 54.660 54.000 0.073 0.000 0.877 354 D CB 1.874 42.705 40.800 0.051 0.000 1.187 354 D HN 0.736 nan 8.370 nan 0.000 0.451 358 S N 6.338 122.074 115.700 0.060 0.000 2.584 358 S HA 0.392 4.863 4.470 0.001 0.000 0.270 358 S C 1.067 175.722 174.600 0.092 0.000 1.346 358 S CA -0.141 58.096 58.200 0.062 0.000 1.018 358 S CB 1.043 64.275 63.200 0.053 0.000 0.899 358 S HN 0.805 nan 8.310 nan 0.000 0.542 359 L N 0.518 121.778 121.223 0.063 0.000 2.217 359 L HA -0.022 4.318 4.340 0.001 0.000 0.211 359 L C 1.934 178.885 176.870 0.136 0.000 1.107 359 L CA 0.828 55.704 54.840 0.060 0.000 0.783 359 L CB -0.581 41.450 42.059 -0.046 0.000 0.919 359 L HN 0.664 nan 8.230 nan 0.000 0.442 360 D N 0.314 120.779 120.400 0.108 0.000 2.097 360 D HA -0.136 4.505 4.640 0.001 0.000 0.197 360 D C 2.332 178.704 176.300 0.120 0.000 0.984 360 D CA 1.044 55.105 54.000 0.102 0.000 0.826 360 D CB -0.023 40.817 40.800 0.067 0.000 0.973 360 D HN 0.176 nan 8.370 nan 0.000 0.460 361 R N -0.442 120.128 120.500 0.117 0.000 2.091 361 R HA -0.131 4.209 4.340 0.001 0.000 0.238 361 R C 2.333 178.729 176.300 0.160 0.000 1.136 361 R CA 0.731 56.896 56.100 0.107 0.000 0.959 361 R CB -0.535 29.808 30.300 0.073 0.000 0.856 361 R HN 0.206 nan 8.270 nan 0.000 0.437 362 F N 1.543 121.547 119.950 0.089 0.000 2.075 362 F HA -0.190 4.338 4.527 0.001 0.000 0.297 362 F C 2.483 178.438 175.800 0.257 0.000 1.113 362 F CA 1.595 59.712 58.000 0.195 0.000 1.218 362 F CB -0.040 39.044 39.000 0.139 0.000 0.984 362 F HN -0.173 nan 8.300 nan 0.000 0.472 363 R N -0.130 120.590 120.500 0.366 0.000 2.096 363 R HA -0.185 4.155 4.340 0.001 0.000 0.235 363 R C 2.214 178.600 176.300 0.142 0.000 1.127 363 R CA 1.591 57.850 56.100 0.265 0.000 0.968 363 R CB -0.442 29.998 30.300 0.232 0.000 0.861 363 R HN 0.442 nan 8.270 nan 0.000 0.440 364 E N 0.263 120.525 120.200 0.105 0.000 2.017 364 E HA -0.224 4.127 4.350 0.001 0.000 0.193 364 E C 1.649 178.227 176.600 -0.038 0.000 0.997 364 E CA 1.263 57.686 56.400 0.040 0.000 0.804 364 E CB -0.205 29.521 29.700 0.044 0.000 0.757 364 E HN 0.223 nan 8.360 nan 0.000 0.448 365 F N -0.088 119.712 119.950 -0.251 0.000 2.126 365 F HA -0.145 4.383 4.527 0.001 0.000 0.299 365 F C 1.316 176.704 175.800 -0.687 0.000 1.096 365 F CA 1.382 59.066 58.000 -0.526 0.000 1.255 365 F CB -0.070 38.470 39.000 -0.766 0.000 0.997 365 F HN 0.054 nan 8.300 nan 0.000 0.479 366 F N 0.811 120.616 119.950 -0.241 0.000 2.692 366 F HA 0.152 4.680 4.527 0.001 0.000 0.303 366 F C 0.686 176.436 175.800 -0.084 0.000 1.114 366 F CA -0.108 57.757 58.000 -0.226 0.000 1.361 366 F CB -0.844 37.956 39.000 -0.333 0.000 1.063 366 F HN -0.148 nan 8.300 nan 0.000 0.550 367 E N 1.767 121.967 120.200 0.000 0.000 2.202 367 E HA -0.227 4.123 4.350 0.001 0.000 0.169 367 E C -0.399 176.270 176.600 0.115 0.000 1.536 367 E CA 0.421 56.842 56.400 0.034 0.000 0.664 367 E CB -1.078 28.616 29.700 -0.010 0.000 1.064 367 E HN 0.440 nan 8.360 nan 0.000 0.327 368 L N -0.047 121.268 121.223 0.153 0.000 2.304 368 L HA 0.365 4.705 4.340 0.001 0.000 0.268 368 L C 1.567 178.540 176.870 0.172 0.000 1.010 368 L CA -0.329 54.632 54.840 0.202 0.000 0.813 368 L CB 1.434 43.674 42.059 0.302 0.000 1.315 368 L HN 0.168 nan 8.230 nan 0.000 0.445 369 E N 0.077 120.386 120.200 0.182 0.000 2.502 369 E HA 0.241 4.592 4.350 0.001 0.000 0.206 369 E C 0.062 176.766 176.600 0.172 0.000 0.821 369 E CA -0.010 56.476 56.400 0.144 0.000 1.354 369 E CB 0.859 30.619 29.700 0.101 0.000 1.336 369 E HN 0.676 nan 8.360 nan 0.000 0.675 370 A N 2.419 125.384 122.820 0.241 0.000 2.371 370 A HA 0.463 4.784 4.320 0.001 0.000 0.257 370 A C -2.464 175.317 177.584 0.329 0.000 1.089 370 A CA -1.208 51.001 52.037 0.285 0.000 0.794 370 A CB 0.063 19.267 19.000 0.340 0.000 1.029 370 A HN 0.036 nan 8.150 nan 0.000 0.488 371 P HA 0.350 nan 4.420 nan 0.000 0.272 371 P C -0.633 176.608 177.300 -0.098 0.000 1.223 371 P CA -0.313 62.807 63.100 0.034 0.000 0.784 371 P CB 0.359 32.042 31.700 -0.027 0.000 0.923 372 L N 3.890 124.857 121.223 -0.427 0.000 2.466 372 L HA 0.349 4.690 4.340 0.001 0.000 0.257 372 L C -1.964 174.463 176.870 -0.738 0.000 1.189 372 L CA -1.608 52.641 54.840 -0.985 0.000 0.813 372 L CB -0.767 40.683 42.059 -1.015 0.000 1.118 372 L HN 0.300 nan 8.230 nan 0.000 0.471 373 P HA 0.063 nan 4.420 nan 0.000 0.260 373 P C 0.692 177.524 177.300 -0.781 0.000 1.172 373 P CA 1.277 64.055 63.100 -0.537 0.000 0.760 373 P CB 0.388 31.855 31.700 -0.387 0.000 0.773 374 G N 2.869 110.996 108.800 -1.121 0.000 2.205 374 G HA2 -0.353 3.608 3.960 0.001 0.000 0.261 374 G HA3 -0.353 3.608 3.960 0.001 0.000 0.261 374 G C 1.111 175.559 174.900 -0.755 0.000 0.980 374 G CA 0.534 44.684 45.100 -1.584 0.000 0.632 374 G HN 0.572 nan 8.290 nan 0.000 0.533 375 E N 0.588 120.461 120.200 -0.544 0.000 2.152 375 E HA 0.244 4.594 4.350 0.001 0.000 0.192 375 E C 2.772 179.208 176.600 -0.273 0.000 0.983 375 E CA 1.401 57.571 56.400 -0.382 0.000 0.818 375 E CB -0.381 29.125 29.700 -0.324 0.000 0.758 375 E HN 0.854 nan 8.360 nan 0.000 0.467 376 A N 1.088 123.769 122.820 -0.233 0.000 1.948 376 A HA -0.156 4.164 4.320 0.001 0.000 0.220 376 A C 2.416 179.922 177.584 -0.130 0.000 1.177 376 A CA 1.756 53.709 52.037 -0.140 0.000 0.636 376 A CB -1.465 17.474 19.000 -0.102 0.000 0.815 376 A HN 0.478 nan 8.150 nan 0.000 0.449 377 G N -1.312 107.384 108.800 -0.174 0.000 2.505 377 G HA2 0.089 4.050 3.960 0.001 0.000 0.220 377 G HA3 0.089 4.050 3.960 0.001 0.000 0.220 377 G C 1.466 176.298 174.900 -0.112 0.000 1.145 377 G CA 1.642 46.660 45.100 -0.136 0.000 0.761 377 G HN 1.834 nan 8.290 nan 0.000 0.571 378 G N -1.002 107.706 108.800 -0.152 0.000 2.184 378 G HA2 -0.215 3.745 3.960 0.001 0.000 0.206 378 G HA3 -0.215 3.745 3.960 0.001 0.000 0.206 378 G C 0.742 175.557 174.900 -0.141 0.000 0.995 378 G CA 0.494 45.534 45.100 -0.100 0.000 0.651 378 G HN 0.475 nan 8.290 nan 0.000 0.511 379 N N -0.020 118.539 118.700 -0.235 0.000 2.187 379 N HA 0.356 5.097 4.740 0.001 0.000 0.212 379 N C -0.088 175.202 175.510 -0.368 0.000 1.152 379 N CA 0.263 53.191 53.050 -0.204 0.000 0.872 379 N CB 0.980 39.410 38.487 -0.095 0.000 1.025 379 N HN 0.454 nan 8.380 nan 0.000 0.514 380 I N 0.489 120.674 120.570 -0.641 0.000 2.447 380 I HA 0.208 4.379 4.170 0.001 0.000 0.287 380 I C 0.268 175.952 176.117 -0.721 0.000 1.023 380 I CA -0.375 60.615 61.300 -0.517 0.000 1.083 380 I CB 1.641 39.422 38.000 -0.365 0.000 1.245 380 I HN 0.041 nan 8.210 nan 0.000 0.434 381 H N 3.049 122.063 119.070 -0.093 0.000 3.233 381 H HA 0.218 4.774 4.556 0.001 0.000 0.263 381 H C 0.094 175.379 175.328 -0.072 0.000 1.168 381 H CA 0.113 56.116 56.048 -0.076 0.000 1.159 381 H CB 0.939 30.671 29.762 -0.051 0.000 1.593 381 H HN 0.565 nan 8.280 nan 0.000 0.580 382 T N -2.069 112.469 114.554 -0.028 0.000 2.916 382 T HA 0.265 4.615 4.350 0.001 0.000 0.292 382 T C 1.030 175.656 174.700 -0.124 0.000 1.055 382 T CA -0.793 61.282 62.100 -0.042 0.000 1.009 382 T CB 2.255 71.114 68.868 -0.014 0.000 1.118 382 T HN -0.070 nan 8.240 nan 0.000 0.497 383 L N 1.974 123.116 121.223 -0.134 0.000 2.042 383 L HA 0.117 4.457 4.340 0.001 0.000 0.210 383 L C 2.810 179.593 176.870 -0.144 0.000 1.076 383 L CA 2.604 57.313 54.840 -0.219 0.000 0.749 383 L CB -1.448 40.496 42.059 -0.192 0.000 0.893 383 L HN 0.969 nan 8.230 nan 0.000 0.432 384 A N -0.564 122.214 122.820 -0.069 0.000 1.917 384 A HA -0.177 4.144 4.320 0.001 0.000 0.219 384 A C 2.372 179.920 177.584 -0.059 0.000 1.182 384 A CA 1.798 53.811 52.037 -0.039 0.000 0.633 384 A CB -1.629 17.362 19.000 -0.015 0.000 0.819 384 A HN 0.546 nan 8.150 nan 0.000 0.448 385 G N -0.601 108.148 108.800 -0.084 0.000 2.440 385 G HA2 0.039 3.999 3.960 0.001 0.000 0.218 385 G HA3 0.039 3.999 3.960 0.001 0.000 0.218 385 G C 0.961 175.787 174.900 -0.124 0.000 1.154 385 G CA 1.040 46.080 45.100 -0.099 0.000 0.767 385 G HN 0.374 nan 8.290 nan 0.000 0.552 389 Y N 1.826 122.019 120.300 -0.179 0.000 2.163 389 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 389 Y C 2.570 178.322 175.900 -0.246 0.000 1.136 389 Y CA 2.565 60.544 58.100 -0.201 0.000 1.147 389 Y CB 0.133 38.455 38.460 -0.230 0.000 0.987 389 Y HN 0.183 nan 8.280 nan 0.000 0.509 390 Q N 0.419 120.045 119.800 -0.289 0.000 2.083 390 Q HA -0.001 4.340 4.340 0.001 0.000 0.198 390 Q C 1.596 177.362 176.000 -0.390 0.000 0.969 390 Q CA 2.042 57.534 55.803 -0.519 0.000 0.838 390 Q CB -0.165 27.984 28.738 -0.982 0.000 0.900 390 Q HN 0.641 nan 8.270 nan 0.000 0.436 391 L N -1.058 120.025 121.223 -0.233 0.000 2.693 391 L HA 0.443 4.784 4.340 0.001 0.000 0.235 391 L C 0.600 177.414 176.870 -0.094 0.000 1.127 391 L CA -0.031 54.741 54.840 -0.113 0.000 0.914 391 L CB 0.484 42.542 42.059 -0.002 0.000 1.193 391 L HN 0.304 nan 8.230 nan 0.000 0.502 392 G N 0.025 108.750 108.800 -0.125 0.000 2.612 392 G HA2 -0.171 3.789 3.960 0.001 0.000 0.686 392 G HA3 -0.171 3.789 3.960 0.001 0.000 0.686 392 G C 0.088 174.950 174.900 -0.062 0.000 1.274 392 G CA -0.773 44.269 45.100 -0.096 0.000 0.849 392 G HN -0.087 nan 8.290 nan 0.000 0.595 393 R N -0.816 119.653 120.500 -0.051 0.000 2.115 393 R HA 0.071 4.411 4.340 0.001 0.000 0.230 393 R C 1.590 177.878 176.300 -0.021 0.000 1.111 393 R CA 1.579 57.659 56.100 -0.033 0.000 0.976 393 R CB -0.717 29.565 30.300 -0.030 0.000 0.870 393 R HN 1.206 nan 8.270 nan 0.000 0.445 394 V N 3.128 123.031 119.914 -0.018 0.000 2.315 394 V HA 0.337 4.457 4.120 0.001 0.000 0.265 394 V C -2.489 173.604 176.094 -0.002 0.000 1.019 394 V CA -2.248 60.047 62.300 -0.007 0.000 0.824 394 V CB 1.117 32.937 31.823 -0.005 0.000 1.072 394 V HN 0.028 nan 8.190 nan 0.000 0.448 395 P HA 0.334 nan 4.420 nan 0.000 0.271 395 P C -0.296 177.019 177.300 0.024 0.000 1.233 395 P CA 0.191 63.302 63.100 0.018 0.000 0.789 395 P CB 0.584 32.305 31.700 0.034 0.000 0.951 396 S N -0.400 115.319 115.700 0.032 0.000 2.593 396 S HA 0.338 4.809 4.470 0.001 0.000 0.297 396 S C -0.218 174.407 174.600 0.043 0.000 1.112 396 S CA -0.809 57.410 58.200 0.032 0.000 1.043 396 S CB 1.025 64.242 63.200 0.027 0.000 1.054 396 S HN 0.180 nan 8.310 nan 0.000 0.516 397 V N 3.222 123.159 119.914 0.039 0.000 2.694 397 V HA 0.130 4.250 4.120 0.001 0.000 0.306 397 V C 1.448 177.570 176.094 0.046 0.000 1.054 397 V CA 1.765 64.091 62.300 0.043 0.000 1.161 397 V CB 0.189 32.033 31.823 0.035 0.000 0.916 397 V HN 1.331 nan 8.190 nan 0.000 0.490 398 T N 1.388 115.975 114.554 0.055 0.000 7.880 398 T HA -0.205 4.146 4.350 0.001 0.000 0.303 398 T C 0.074 174.819 174.700 0.074 0.000 2.087 398 T CA 0.634 62.769 62.100 0.058 0.000 3.396 398 T CB -1.859 67.037 68.868 0.047 0.000 1.703 398 T HN 0.619 nan 8.240 nan 0.000 0.997 399 D N 3.408 123.857 120.400 0.081 0.000 2.533 399 D HA 0.469 5.110 4.640 0.001 0.000 0.236 399 D C 0.913 177.305 176.300 0.153 0.000 1.137 399 D CA 0.750 54.815 54.000 0.108 0.000 0.867 399 D CB 0.440 41.300 40.800 0.100 0.000 1.170 399 D HN 1.023 nan 8.370 nan 0.000 0.474 400 R N 0.647 121.262 120.500 0.192 0.000 2.734 400 R HA 0.724 5.064 4.340 0.001 0.000 0.271 400 R C -1.282 175.224 176.300 0.343 0.000 1.021 400 R CA -0.999 55.227 56.100 0.210 0.000 0.893 400 R CB 1.169 31.542 30.300 0.121 0.000 1.244 400 R HN 0.356 nan 8.270 nan 0.000 0.464 401 F N -1.737 118.337 119.950 0.208 0.000 2.711 401 F HA 0.615 5.143 4.527 0.001 0.000 0.313 401 F C -1.482 174.522 175.800 0.340 0.000 1.141 401 F CA -1.212 56.918 58.000 0.216 0.000 0.941 401 F CB 1.684 40.781 39.000 0.162 0.000 1.349 401 F HN 0.543 nan 8.300 nan 0.000 0.464 402 E N 0.643 121.119 120.200 0.460 0.000 2.199 402 E HA 0.433 4.783 4.350 0.001 0.000 0.269 402 E C -2.207 174.778 176.600 0.642 0.000 0.899 402 E CA -0.648 56.005 56.400 0.422 0.000 0.772 402 E CB 2.510 32.373 29.700 0.270 0.000 1.155 402 E HN 0.691 nan 8.360 nan 0.000 0.408 403 W N 4.476 126.062 121.300 0.478 0.000 3.211 403 W HA 0.282 4.942 4.660 0.000 0.000 0.335 403 W C -0.474 176.301 176.519 0.427 0.000 1.113 403 W CA -0.551 57.063 57.345 0.449 0.000 1.235 403 W CB 0.934 30.690 29.460 0.494 0.000 1.365 403 W HN 0.564 nan 8.180 nan 0.000 0.476 404 N N 4.072 122.403 118.700 -0.614 0.000 2.708 404 N HA -0.196 4.545 4.740 0.001 0.000 0.251 404 N C 0.723 176.121 175.510 -0.187 0.000 1.017 404 N CA 2.913 55.503 53.050 -0.767 0.000 0.742 404 N CB -1.072 36.279 38.487 -1.893 0.000 0.943 404 N HN 1.731 nan 8.380 nan 0.000 0.539 405 G N -2.712 106.085 108.800 -0.006 0.000 2.175 405 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 405 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 405 G C 0.019 174.845 174.900 -0.123 0.000 0.982 405 G CA 0.205 45.287 45.100 -0.029 0.000 0.641 405 G HN 0.421 nan 8.290 nan 0.000 0.527 406 F N 1.171 121.133 119.950 0.020 0.000 2.561 406 F HA 0.699 5.227 4.527 0.001 0.000 0.321 406 F C 0.690 176.446 175.800 -0.072 0.000 1.065 406 F CA -0.330 57.599 58.000 -0.119 0.000 0.934 406 F CB 2.289 41.130 39.000 -0.264 0.000 1.215 406 F HN 0.242 nan 8.300 nan 0.000 0.471 407 S N 1.005 116.656 115.700 -0.082 0.000 2.549 407 S HA 0.788 5.259 4.470 0.001 0.000 0.297 407 S C -1.241 173.073 174.600 -0.477 0.000 1.115 407 S CA -0.589 57.553 58.200 -0.096 0.000 1.059 407 S CB 1.125 64.376 63.200 0.084 0.000 1.046 407 S HN 0.391 nan 8.310 nan 0.000 0.506 408 F N 0.543 120.303 119.950 -0.317 0.000 2.507 408 F HA 0.562 5.090 4.527 0.001 0.000 0.328 408 F C 0.185 175.840 175.800 -0.241 0.000 1.136 408 F CA -0.500 57.280 58.000 -0.366 0.000 0.930 408 F CB 1.995 40.513 39.000 -0.802 0.000 1.166 408 F HN 0.789 nan 8.300 nan 0.000 0.436 409 E N 2.649 122.885 120.200 0.061 0.000 2.256 409 E HA 0.507 4.857 4.350 0.001 0.000 0.268 409 E C -1.567 175.091 176.600 0.098 0.000 0.877 409 E CA -0.781 55.668 56.400 0.081 0.000 0.757 409 E CB 2.140 31.876 29.700 0.060 0.000 1.183 409 E HN 0.418 nan 8.360 nan 0.000 0.418 410 V N 5.550 125.528 119.914 0.106 0.000 2.446 410 V HA 0.004 4.124 4.120 0.001 0.000 0.276 410 V C 1.178 177.314 176.094 0.071 0.000 1.030 410 V CA 0.295 62.650 62.300 0.091 0.000 1.033 410 V CB 0.633 32.508 31.823 0.087 0.000 0.993 410 V HN 0.680 nan 8.190 nan 0.000 0.477 411 V N 0.806 120.760 119.914 0.066 0.000 3.661 411 V HA 0.426 4.546 4.120 0.001 0.000 0.271 411 V C 0.304 176.426 176.094 0.046 0.000 1.315 411 V CA 0.650 62.983 62.300 0.054 0.000 1.072 411 V CB 0.423 32.278 31.823 0.053 0.000 0.830 411 V HN 0.787 nan 8.190 nan 0.000 0.443 415 R N -0.365 120.141 120.500 0.011 0.000 3.904 415 R HA -0.312 4.029 4.340 0.001 0.000 0.374 415 R C 1.625 177.930 176.300 0.008 0.000 0.252 415 R CA 2.704 58.809 56.100 0.008 0.000 1.215 415 R CB -1.632 28.672 30.300 0.006 0.000 0.955 415 R HN 0.491 nan 8.270 nan 0.000 0.578 416 T N -0.363 114.194 114.554 0.006 0.000 3.067 416 T HA 0.081 4.432 4.350 0.001 0.000 0.257 416 T C 0.884 175.587 174.700 0.006 0.000 1.105 416 T CA 0.516 62.618 62.100 0.004 0.000 1.104 416 T CB 0.003 68.871 68.868 0.001 0.000 0.925 416 T HN 0.380 nan 8.240 nan 0.000 0.498 417 R N 1.680 122.185 120.500 0.008 0.000 2.347 417 R HA 0.372 4.713 4.340 0.001 0.000 0.304 417 R C -0.948 175.361 176.300 0.016 0.000 1.072 417 R CA -0.385 55.721 56.100 0.010 0.000 0.980 417 R CB 0.589 30.895 30.300 0.011 0.000 0.986 417 R HN 0.110 nan 8.270 nan 0.000 0.448 418 V N 5.824 125.749 119.914 0.017 0.000 2.381 418 V HA -0.022 4.098 4.120 0.001 0.000 0.257 418 V C 0.758 176.870 176.094 0.031 0.000 1.057 418 V CA 0.299 62.615 62.300 0.027 0.000 1.013 418 V CB 0.752 32.593 31.823 0.029 0.000 1.069 418 V HN 0.857 nan 8.190 nan 0.000 0.484 419 D N 3.250 123.670 120.400 0.034 0.000 2.240 419 D HA 0.068 4.709 4.640 0.001 0.000 0.206 419 D C 0.779 177.107 176.300 0.046 0.000 0.963 419 D CA 0.788 54.809 54.000 0.035 0.000 0.863 419 D CB 0.457 41.276 40.800 0.030 0.000 0.973 419 D HN 0.450 nan 8.370 nan 0.000 0.501 420 K N -0.417 120.016 120.400 0.055 0.000 2.525 420 K HA 0.517 4.837 4.320 0.001 0.000 0.254 420 K C -1.899 174.751 176.600 0.084 0.000 0.934 420 K CA -0.506 55.823 56.287 0.070 0.000 0.802 420 K CB 1.362 33.900 32.500 0.063 0.000 1.295 420 K HN -0.130 nan 8.250 nan 0.000 0.433 421 I N 3.472 124.108 120.570 0.109 0.000 2.509 421 I HA 0.404 4.574 4.170 0.001 0.000 0.293 421 I C -1.092 175.106 176.117 0.134 0.000 1.020 421 I CA -0.902 60.474 61.300 0.127 0.000 1.088 421 I CB 1.816 39.914 38.000 0.163 0.000 1.267 421 I HN 0.505 nan 8.210 nan 0.000 0.430 422 L N 7.492 128.778 121.223 0.105 0.000 2.260 422 L HA 0.590 4.930 4.340 0.001 0.000 0.289 422 L C -0.817 176.078 176.870 0.042 0.000 1.057 422 L CA -0.047 54.847 54.840 0.089 0.000 0.811 422 L CB 0.891 42.985 42.059 0.057 0.000 1.184 422 L HN 0.359 nan 8.230 nan 0.000 0.429 423 V N 5.538 125.497 119.914 0.075 0.000 2.448 423 V HA 0.537 4.657 4.120 0.001 0.000 0.295 423 V C -0.406 175.705 176.094 0.029 0.000 1.025 423 V CA -0.568 61.696 62.300 -0.061 0.000 0.859 423 V CB 1.510 33.332 31.823 -0.001 0.000 0.988 423 V HN 0.824 nan 8.190 nan 0.000 0.431 424 Q N 3.443 123.163 119.800 -0.134 0.000 2.285 424 Q HA 0.524 4.865 4.340 0.001 0.000 0.269 424 Q C -0.593 175.132 176.000 -0.459 0.000 1.030 424 Q CA -0.822 54.864 55.803 -0.195 0.000 0.788 424 Q CB 1.972 30.536 28.738 -0.290 0.000 1.266 424 Q HN 0.768 nan 8.270 nan 0.000 0.438 425 R N 3.213 123.417 120.500 -0.493 0.000 2.267 425 R HA 0.214 4.555 4.340 0.001 0.000 0.319 425 R C -0.887 175.055 176.300 -0.596 0.000 1.067 425 R CA -0.126 55.418 56.100 -0.927 0.000 0.936 425 R CB 0.490 30.318 30.300 -0.785 0.000 1.006 425 R HN 0.572 nan 8.270 nan 0.000 0.452 426 H N 2.052 120.901 119.070 -0.368 0.000 2.525 426 H HA 0.211 4.768 4.556 0.001 0.000 0.339 426 H C 0.708 175.933 175.328 -0.173 0.000 1.109 426 H CA 0.497 56.426 56.048 -0.199 0.000 1.352 426 H CB 0.954 30.633 29.762 -0.139 0.000 1.461 426 H HN 0.865 nan 8.280 nan 0.000 0.533 427 H N 0.000 119.087 119.070 0.029 0.000 2.539 427 H HA 0.000 4.557 4.556 0.001 0.000 0.296 427 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 427 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 427 H HN 0.000 nan 8.280 nan 0.000 0.496