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 2p13_1_B DATA FIRST_RESID 431 DATA SEQUENCE EKVVAEQQAD GTWLXDGWIS IRKASNLLEH DLVXXAERYS TLGGYLLWQF DATA SEQUENCE GYIPAAGEQI TVDGLIFEIV SVNKHNIGKV RVHRT 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 431 E HA 0.000 nan 4.350 nan 0.000 0.291 431 E C 0.000 176.611 176.600 0.019 0.000 1.382 431 E CA 0.000 56.407 56.400 0.012 0.000 0.976 431 E CB 0.000 29.703 29.700 0.006 0.000 0.812 432 K N 2.982 123.394 120.400 0.019 0.000 2.355 432 K HA 0.301 4.575 4.320 -0.077 0.000 0.270 432 K C -0.133 176.491 176.600 0.041 0.000 1.003 432 K CA -0.295 56.009 56.287 0.029 0.000 0.957 432 K CB 1.441 33.958 32.500 0.028 0.000 0.939 432 K HN 0.033 nan 8.250 nan 0.000 0.482 433 V N 4.238 124.181 119.914 0.049 0.000 2.455 433 V HA -0.035 4.039 4.120 -0.077 0.000 0.273 433 V C 1.314 177.457 176.094 0.081 0.000 1.045 433 V CA -0.233 62.105 62.300 0.062 0.000 0.976 433 V CB 1.035 32.893 31.823 0.058 0.000 0.993 433 V HN 0.788 nan 8.190 nan 0.000 0.475 434 V N 2.457 122.425 119.914 0.090 0.000 3.307 434 V HA 0.643 4.717 4.120 -0.077 0.000 0.253 434 V C 0.675 176.843 176.094 0.123 0.000 1.149 434 V CA 0.830 63.192 62.300 0.104 0.000 1.112 434 V CB 0.015 31.893 31.823 0.092 0.000 0.777 434 V HN 0.883 nan 8.190 nan 0.000 0.464 435 A N -0.345 122.566 122.820 0.152 0.000 2.547 435 A HA 0.801 5.075 4.320 -0.077 0.000 0.297 435 A C -0.985 176.771 177.584 0.288 0.000 1.056 435 A CA -0.529 51.655 52.037 0.246 0.000 0.688 435 A CB 1.643 20.785 19.000 0.237 0.000 1.282 435 A HN 0.393 nan 8.150 nan 0.000 0.400 436 E N 0.680 121.062 120.200 0.303 0.000 2.292 436 E HA 0.429 4.733 4.350 -0.077 0.000 0.272 436 E C -1.213 175.294 176.600 -0.155 0.000 0.881 436 E CA -0.477 55.974 56.400 0.084 0.000 0.754 436 E CB 2.477 32.194 29.700 0.028 0.000 1.201 436 E HN 0.650 nan 8.360 nan 0.000 0.425 437 Q N 2.273 121.749 119.800 -0.539 0.000 2.312 437 Q HA 0.283 4.577 4.340 -0.077 0.000 0.263 437 Q C -0.893 174.810 176.000 -0.496 0.000 0.995 437 Q CA -0.580 54.670 55.803 -0.922 0.000 0.853 437 Q CB 1.521 29.279 28.738 -1.633 0.000 1.300 437 Q HN 0.491 nan 8.270 nan 0.000 0.448 438 Q N 0.696 120.239 119.800 -0.428 0.000 2.318 438 Q HA 0.352 4.646 4.340 -0.077 0.000 0.222 438 Q C 0.613 176.466 176.000 -0.245 0.000 1.003 438 Q CA 0.170 55.812 55.803 -0.268 0.000 0.936 438 Q CB 0.838 29.451 28.738 -0.209 0.000 1.204 438 Q HN 0.860 nan 8.270 nan 0.000 0.524 439 A N 1.219 123.947 122.820 -0.153 0.000 2.015 439 A HA -0.174 4.100 4.320 -0.077 0.000 0.219 439 A C 1.284 178.811 177.584 -0.094 0.000 1.163 439 A CA 1.791 53.759 52.037 -0.114 0.000 0.646 439 A CB -0.394 18.562 19.000 -0.074 0.000 0.806 439 A HN 0.853 nan 8.150 nan 0.000 0.448 440 D N -1.979 118.367 120.400 -0.090 0.000 2.349 440 D HA 0.244 4.838 4.640 -0.077 0.000 0.224 440 D C 1.166 177.460 176.300 -0.010 0.000 1.029 440 D CA 0.987 54.976 54.000 -0.018 0.000 0.879 440 D CB -0.499 40.314 40.800 0.021 0.000 0.906 440 D HN 0.734 nan 8.370 nan 0.000 0.528 441 G N -0.228 108.462 108.800 -0.183 0.000 2.195 441 G HA2 -0.268 3.646 3.960 -0.077 0.000 0.246 441 G HA3 -0.268 3.646 3.960 -0.077 0.000 0.246 441 G C 0.444 174.986 174.900 -0.598 0.000 0.984 441 G CA 0.410 45.364 45.100 -0.243 0.000 0.633 441 G HN 0.732 nan 8.290 nan 0.000 0.525 442 T N -0.033 114.038 114.554 -0.806 0.000 2.907 442 T HA 0.470 4.774 4.350 -0.077 0.000 0.298 442 T C 0.092 174.531 174.700 -0.435 0.000 1.017 442 T CA -0.042 61.609 62.100 -0.748 0.000 1.118 442 T CB 0.378 68.844 68.868 -0.670 0.000 0.948 442 T HN 0.305 nan 8.240 nan 0.000 0.531 443 W N 4.070 125.238 121.300 -0.220 0.000 2.438 443 W HA 0.639 5.256 4.660 -0.071 0.000 0.324 443 W C -0.004 176.474 176.519 -0.069 0.000 1.119 443 W CA -0.831 56.446 57.345 -0.112 0.000 1.221 443 W CB 1.017 30.427 29.460 -0.083 0.000 1.253 443 W HN 0.533 nan 8.180 nan 0.000 0.555 447 G N 0.654 109.472 108.800 0.031 0.000 2.470 447 G HA2 -0.209 3.705 3.960 -0.077 0.000 0.220 447 G HA3 -0.209 3.705 3.960 -0.077 0.000 0.220 447 G C 0.830 175.623 174.900 -0.179 0.000 1.121 447 G CA 0.394 45.427 45.100 -0.112 0.000 0.766 447 G HN 0.588 nan 8.290 nan 0.000 0.553 448 W N 0.248 121.576 121.300 0.046 0.000 2.937 448 W HA 0.402 5.014 4.660 -0.081 0.000 0.245 448 W C 1.216 177.755 176.519 0.032 0.000 1.306 448 W CA -0.991 56.377 57.345 0.039 0.000 1.470 448 W CB 0.058 29.538 29.460 0.033 0.000 1.132 448 W HN -0.055 nan 8.180 nan 0.000 0.675 449 I N 2.309 122.996 120.570 0.195 0.000 2.815 449 I HA -0.095 4.030 4.170 -0.077 0.000 0.291 449 I C 1.223 177.393 176.117 0.089 0.000 1.209 449 I CA 0.162 61.535 61.300 0.122 0.000 1.431 449 I CB 0.595 38.639 38.000 0.072 0.000 1.351 449 I HN -0.152 nan 8.210 nan 0.000 0.585 450 S N 6.318 122.063 115.700 0.075 0.000 2.572 450 S HA 0.033 4.457 4.470 -0.077 0.000 0.279 450 S C 0.940 175.546 174.600 0.010 0.000 1.341 450 S CA -0.645 57.594 58.200 0.065 0.000 1.043 450 S CB 1.316 64.558 63.200 0.070 0.000 0.887 450 S HN 0.651 nan 8.310 nan 0.000 0.516 451 I N 1.752 122.321 120.570 -0.001 0.000 2.454 451 I HA -0.083 4.041 4.170 -0.077 0.000 0.254 451 I C 2.565 178.638 176.117 -0.074 0.000 1.156 451 I CA 1.124 62.378 61.300 -0.077 0.000 1.433 451 I CB -0.549 37.396 38.000 -0.092 0.000 1.082 451 I HN 0.911 nan 8.210 nan 0.000 0.432 452 R N 0.530 121.016 120.500 -0.023 0.000 2.070 452 R HA -0.239 4.055 4.340 -0.077 0.000 0.233 452 R C 2.420 178.691 176.300 -0.047 0.000 1.137 452 R CA 1.963 58.048 56.100 -0.025 0.000 0.945 452 R CB -0.309 30.002 30.300 0.019 0.000 0.845 452 R HN 0.284 nan 8.270 nan 0.000 0.430 453 K N -0.124 120.252 120.400 -0.040 0.000 2.026 453 K HA -0.112 4.162 4.320 -0.077 0.000 0.208 453 K C 1.968 178.488 176.600 -0.134 0.000 1.048 453 K CA 1.457 57.704 56.287 -0.067 0.000 0.929 453 K CB -0.204 32.272 32.500 -0.039 0.000 0.713 453 K HN 0.277 nan 8.250 nan 0.000 0.439 454 A N 0.572 123.314 122.820 -0.130 0.000 1.908 454 A HA -0.165 4.110 4.320 -0.077 0.000 0.218 454 A C 2.200 179.673 177.584 -0.186 0.000 1.181 454 A CA 2.178 54.107 52.037 -0.180 0.000 0.627 454 A CB -0.774 18.155 19.000 -0.118 0.000 0.818 454 A HN 0.383 nan 8.150 nan 0.000 0.445 455 S N 0.391 116.009 115.700 -0.137 0.000 2.356 455 S HA -0.167 4.257 4.470 -0.077 0.000 0.223 455 S C 1.980 176.516 174.600 -0.106 0.000 1.032 455 S CA 1.295 59.429 58.200 -0.110 0.000 1.005 455 S CB -0.489 62.646 63.200 -0.108 0.000 0.867 455 S HN 0.656 nan 8.310 nan 0.000 0.449 456 N N 1.500 120.135 118.700 -0.109 0.000 2.084 456 N HA -0.017 4.677 4.740 -0.077 0.000 0.190 456 N C 1.742 177.172 175.510 -0.133 0.000 1.030 456 N CA 1.045 54.039 53.050 -0.093 0.000 0.849 456 N CB -0.502 37.942 38.487 -0.072 0.000 1.012 456 N HN 0.341 nan 8.380 nan 0.000 0.423 457 L N 0.662 121.731 121.223 -0.258 0.000 2.093 457 L HA -0.064 4.230 4.340 -0.077 0.000 0.208 457 L C 2.045 178.658 176.870 -0.427 0.000 1.085 457 L CA 0.752 55.316 54.840 -0.459 0.000 0.755 457 L CB -0.281 41.202 42.059 -0.960 0.000 0.904 457 L HN 0.107 nan 8.230 nan 0.000 0.435 458 L N -0.696 120.311 121.223 -0.359 0.000 2.558 458 L HA -0.004 4.290 4.340 -0.077 0.000 0.225 458 L C 0.360 177.216 176.870 -0.023 0.000 1.128 458 L CA 0.098 54.820 54.840 -0.196 0.000 0.868 458 L CB -0.235 41.724 42.059 -0.167 0.000 1.006 458 L HN 0.251 nan 8.230 nan 0.000 0.454 459 E N -0.455 119.732 120.200 -0.022 0.000 2.360 459 E HA -0.279 4.025 4.350 -0.077 0.000 0.238 459 E C -0.098 176.561 176.600 0.097 0.000 1.186 459 E CA 0.440 56.857 56.400 0.029 0.000 0.719 459 E CB -1.440 28.289 29.700 0.049 0.000 1.236 459 E HN 0.472 nan 8.360 nan 0.000 0.386 460 H N -0.231 118.815 119.070 -0.041 0.000 2.806 460 H HA 0.242 4.754 4.556 -0.074 0.000 0.367 460 H C -1.101 174.209 175.328 -0.031 0.000 1.136 460 H CA -1.053 54.981 56.048 -0.022 0.000 1.178 460 H CB 1.340 31.098 29.762 -0.006 0.000 1.718 460 H HN -0.020 nan 8.280 nan 0.000 0.540 461 D N 4.774 124.784 120.400 -0.650 0.000 2.441 461 D HA 0.020 4.614 4.640 -0.077 0.000 0.243 461 D C 0.819 176.893 176.300 -0.378 0.000 1.257 461 D CA 0.363 54.104 54.000 -0.432 0.000 1.027 461 D CB 0.038 40.627 40.800 -0.352 0.000 1.084 461 D HN 0.564 nan 8.370 nan 0.000 0.514 462 L N 1.982 123.088 121.223 -0.195 0.000 2.354 462 L HA 0.073 4.367 4.340 -0.077 0.000 0.212 462 L C 1.384 178.179 176.870 -0.125 0.000 1.091 462 L CA -0.084 54.664 54.840 -0.153 0.000 0.828 462 L CB -0.214 41.645 42.059 -0.333 0.000 0.973 462 L HN 0.077 nan 8.230 nan 0.000 0.461 467 E N 1.091 121.338 120.200 0.080 0.000 2.415 467 E HA 0.042 4.346 4.350 -0.077 0.000 0.263 467 E C 1.136 177.711 176.600 -0.042 0.000 0.995 467 E CA 0.200 56.587 56.400 -0.022 0.000 0.915 467 E CB 0.608 30.295 29.700 -0.022 0.000 0.951 467 E HN 0.765 nan 8.360 nan 0.000 0.449 468 R N 2.436 122.833 120.500 -0.172 0.000 2.148 468 R HA -0.161 4.133 4.340 -0.077 0.000 0.227 468 R C 0.504 176.761 176.300 -0.071 0.000 1.103 468 R CA 1.233 57.231 56.100 -0.170 0.000 0.983 468 R CB -0.244 29.904 30.300 -0.254 0.000 0.874 468 R HN 0.426 nan 8.270 nan 0.000 0.451 469 Y N 1.507 121.826 120.300 0.030 0.000 2.477 469 Y HA 0.246 4.780 4.550 -0.026 0.000 0.303 469 Y C 1.031 176.965 175.900 0.057 0.000 1.202 469 Y CA -0.599 57.523 58.100 0.037 0.000 1.282 469 Y CB -0.539 37.942 38.460 0.035 0.000 1.071 469 Y HN 0.014 nan 8.280 nan 0.000 0.510 470 S N 0.671 116.469 115.700 0.163 0.000 2.569 470 S HA 0.186 4.610 4.470 -0.077 0.000 0.274 470 S C 0.726 175.401 174.600 0.126 0.000 1.353 470 S CA -0.036 58.255 58.200 0.153 0.000 1.023 470 S CB 0.340 63.640 63.200 0.168 0.000 0.876 470 S HN 0.503 nan 8.310 nan 0.000 0.540 471 T N 2.015 116.634 114.554 0.109 0.000 2.944 471 T HA 0.420 4.724 4.350 -0.077 0.000 0.284 471 T C 1.223 175.933 174.700 0.018 0.000 1.010 471 T CA -0.809 61.328 62.100 0.062 0.000 1.025 471 T CB 0.941 69.832 68.868 0.037 0.000 1.079 471 T HN 0.452 nan 8.240 nan 0.000 0.516 472 L N 1.822 123.035 121.223 -0.017 0.000 2.042 472 L HA 0.146 4.440 4.340 -0.077 0.000 0.210 472 L C 2.505 179.356 176.870 -0.031 0.000 1.076 472 L CA 2.626 57.447 54.840 -0.032 0.000 0.749 472 L CB -1.371 40.682 42.059 -0.010 0.000 0.893 472 L HN 0.972 nan 8.230 nan 0.000 0.432 473 G N -1.272 107.460 108.800 -0.114 0.000 2.418 473 G HA2 -0.196 3.718 3.960 -0.077 0.000 0.217 473 G HA3 -0.196 3.718 3.960 -0.077 0.000 0.217 473 G C 1.514 176.328 174.900 -0.142 0.000 1.158 473 G CA 0.570 45.563 45.100 -0.179 0.000 0.771 473 G HN 0.606 nan 8.290 nan 0.000 0.545 474 G N -0.126 108.614 108.800 -0.100 0.000 2.418 474 G HA2 -0.263 3.651 3.960 -0.077 0.000 0.217 474 G HA3 -0.263 3.651 3.960 -0.077 0.000 0.217 474 G C 1.627 176.557 174.900 0.049 0.000 1.158 474 G CA 1.141 46.245 45.100 0.007 0.000 0.771 474 G HN 0.452 nan 8.290 nan 0.000 0.545 475 Y N 1.130 121.342 120.300 -0.147 0.000 2.128 475 Y HA -0.065 4.433 4.550 -0.086 0.000 0.284 475 Y C 2.503 177.932 175.900 -0.785 0.000 1.154 475 Y CA 1.536 59.374 58.100 -0.436 0.000 1.149 475 Y CB -0.276 37.985 38.460 -0.332 0.000 0.976 475 Y HN 0.110 nan 8.280 nan 0.000 0.505 476 L N -0.501 120.453 121.223 -0.448 0.000 2.141 476 L HA -0.208 4.086 4.340 -0.077 0.000 0.209 476 L C 2.457 179.150 176.870 -0.295 0.000 1.094 476 L CA 0.853 55.413 54.840 -0.466 0.000 0.763 476 L CB -0.549 41.422 42.059 -0.147 0.000 0.908 476 L HN 0.318 nan 8.230 nan 0.000 0.437 477 L N -0.289 120.806 121.223 -0.213 0.000 2.012 477 L HA -0.250 4.044 4.340 -0.077 0.000 0.210 477 L C 2.626 179.445 176.870 -0.085 0.000 1.073 477 L CA 1.823 56.600 54.840 -0.105 0.000 0.748 477 L CB -0.688 41.350 42.059 -0.034 0.000 0.891 477 L HN 0.593 nan 8.230 nan 0.000 0.431 478 W N -0.464 120.742 121.300 -0.156 0.000 2.584 478 W HA -0.043 4.587 4.660 -0.050 0.000 0.264 478 W C 1.835 178.204 176.519 -0.250 0.000 1.264 478 W CA 0.026 57.270 57.345 -0.167 0.000 1.306 478 W CB -0.668 28.714 29.460 -0.129 0.000 1.110 478 W HN 0.212 nan 8.180 nan 0.000 0.606 479 Q N 0.966 120.207 119.800 -0.931 0.000 2.050 479 Q HA -0.154 4.140 4.340 -0.077 0.000 0.202 479 Q C 2.088 177.754 176.000 -0.558 0.000 0.980 479 Q CA 1.719 56.998 55.803 -0.872 0.000 0.840 479 Q CB -1.144 26.858 28.738 -1.227 0.000 0.898 479 Q HN 0.356 nan 8.270 nan 0.000 0.424 480 F N -0.053 119.594 119.950 -0.505 0.000 2.186 480 F HA -0.022 4.458 4.527 -0.078 0.000 0.299 480 F C 1.785 177.283 175.800 -0.503 0.000 1.090 480 F CA 1.392 59.038 58.000 -0.589 0.000 1.307 480 F CB -0.309 38.161 39.000 -0.883 0.000 1.019 480 F HN 0.326 nan 8.300 nan 0.000 0.489 481 G N -0.713 108.022 108.800 -0.108 0.000 2.143 481 G HA2 -0.299 3.615 3.960 -0.077 0.000 0.249 481 G HA3 -0.299 3.615 3.960 -0.077 0.000 0.249 481 G C -0.182 174.822 174.900 0.173 0.000 0.981 481 G CA 0.347 45.479 45.100 0.054 0.000 0.665 481 G HN 0.633 nan 8.290 nan 0.000 0.528 482 Y N -3.149 117.210 120.300 0.097 0.000 2.779 482 Y HA 0.681 5.186 4.550 -0.074 0.000 0.340 482 Y C -0.298 175.586 175.900 -0.025 0.000 1.252 482 Y CA -2.129 55.990 58.100 0.032 0.000 1.072 482 Y CB 0.647 39.119 38.460 0.019 0.000 1.343 482 Y HN 0.096 nan 8.280 nan 0.000 0.450 483 I N 4.691 125.373 120.570 0.186 0.000 2.363 483 I HA 0.269 4.393 4.170 -0.077 0.000 0.292 483 I C -2.055 174.067 176.117 0.008 0.000 1.075 483 I CA -1.617 59.691 61.300 0.013 0.000 1.333 483 I CB 0.670 38.681 38.000 0.017 0.000 1.415 483 I HN 0.391 nan 8.210 nan 0.000 0.502 484 P HA 0.377 nan 4.420 nan 0.000 0.277 484 P C -0.904 176.262 177.300 -0.223 0.000 1.271 484 P CA -0.461 62.384 63.100 -0.426 0.000 0.795 484 P CB 1.247 32.127 31.700 -1.366 0.000 1.101 485 A N -0.045 122.674 122.820 -0.168 0.000 2.330 485 A HA 0.667 4.941 4.320 -0.077 0.000 0.329 485 A C -0.107 177.429 177.584 -0.080 0.000 1.135 485 A CA -0.692 51.292 52.037 -0.088 0.000 0.817 485 A CB 0.667 19.642 19.000 -0.042 0.000 1.269 485 A HN 0.604 nan 8.150 nan 0.000 0.469 486 A N -0.208 122.586 122.820 -0.044 0.000 2.584 486 A HA 0.442 4.716 4.320 -0.077 0.000 0.239 486 A C 1.581 179.165 177.584 -0.000 0.000 1.043 486 A CA 1.214 53.240 52.037 -0.018 0.000 0.756 486 A CB -0.900 18.097 19.000 -0.006 0.000 0.963 486 A HN 2.781 nan 8.150 nan 0.000 0.511 487 G N 1.510 110.321 108.800 0.019 0.000 2.241 487 G HA2 -0.204 3.710 3.960 -0.077 0.000 0.244 487 G HA3 -0.204 3.710 3.960 -0.077 0.000 0.244 487 G C 0.142 175.081 174.900 0.066 0.000 0.998 487 G CA 0.378 45.502 45.100 0.040 0.000 0.621 487 G HN 0.881 nan 8.290 nan 0.000 0.519 488 E N 1.187 121.422 120.200 0.058 0.000 2.398 488 E HA 0.422 4.726 4.350 -0.077 0.000 0.263 488 E C 0.661 177.414 176.600 0.255 0.000 1.046 488 E CA 0.496 56.980 56.400 0.140 0.000 0.908 488 E CB 0.387 30.114 29.700 0.045 0.000 0.963 488 E HN 0.737 nan 8.360 nan 0.000 0.431 489 Q N 1.967 121.953 119.800 0.310 0.000 2.484 489 Q HA 0.750 5.044 4.340 -0.077 0.000 0.285 489 Q C -1.117 174.996 176.000 0.189 0.000 1.097 489 Q CA -0.854 55.119 55.803 0.283 0.000 0.802 489 Q CB 2.049 30.884 28.738 0.162 0.000 1.444 489 Q HN 0.536 nan 8.270 nan 0.000 0.429 490 I N 0.651 121.253 120.570 0.054 0.000 2.752 490 I HA 0.411 4.535 4.170 -0.077 0.000 0.295 490 I C -1.459 174.663 176.117 0.010 0.000 1.219 490 I CA -0.513 60.679 61.300 -0.180 0.000 1.030 490 I CB 2.850 40.371 38.000 -0.797 0.000 1.259 490 I HN 0.817 nan 8.210 nan 0.000 0.423 491 T N 6.045 120.584 114.554 -0.025 0.000 2.770 491 T HA 0.592 4.897 4.350 -0.077 0.000 0.283 491 T C -0.914 173.805 174.700 0.032 0.000 0.988 491 T CA -0.416 61.707 62.100 0.040 0.000 0.957 491 T CB 1.334 70.203 68.868 0.002 0.000 0.930 491 T HN 0.253 nan 8.240 nan 0.000 0.443 492 V N 3.365 123.363 119.914 0.140 0.000 2.524 492 V HA 0.321 4.395 4.120 -0.077 0.000 0.297 492 V C -0.556 175.618 176.094 0.133 0.000 1.035 492 V CA -1.143 61.229 62.300 0.119 0.000 0.867 492 V CB 1.604 33.488 31.823 0.102 0.000 1.004 492 V HN 0.975 nan 8.190 nan 0.000 0.426 493 D N 3.829 124.264 120.400 0.057 0.000 2.697 493 D HA -0.184 4.410 4.640 -0.077 0.000 0.238 493 D C 1.286 177.471 176.300 -0.192 0.000 1.152 493 D CA 1.636 55.620 54.000 -0.027 0.000 0.666 493 D CB -1.063 39.789 40.800 0.087 0.000 1.037 493 D HN 1.596 nan 8.370 nan 0.000 0.423 494 G N -1.030 107.705 108.800 -0.108 0.000 2.153 494 G HA2 -0.298 3.616 3.960 -0.077 0.000 0.252 494 G HA3 -0.298 3.616 3.960 -0.077 0.000 0.252 494 G C 0.184 174.996 174.900 -0.147 0.000 0.994 494 G CA 0.554 45.577 45.100 -0.128 0.000 0.698 494 G HN 0.518 nan 8.290 nan 0.000 0.521 495 L N -0.130 121.014 121.223 -0.131 0.000 2.386 495 L HA 0.675 4.969 4.340 -0.077 0.000 0.271 495 L C 0.239 176.984 176.870 -0.208 0.000 0.993 495 L CA -1.174 53.532 54.840 -0.224 0.000 0.819 495 L CB 2.073 43.911 42.059 -0.368 0.000 1.294 495 L HN 0.016 nan 8.230 nan 0.000 0.414 496 I N 2.563 122.986 120.570 -0.244 0.000 2.321 496 I HA 0.322 4.447 4.170 -0.077 0.000 0.291 496 I C -0.942 175.046 176.117 -0.214 0.000 0.998 496 I CA -0.142 61.091 61.300 -0.113 0.000 1.227 496 I CB 0.885 38.867 38.000 -0.030 0.000 1.368 496 I HN 0.321 nan 8.210 nan 0.000 0.466 497 F N 4.893 124.866 119.950 0.038 0.000 2.411 497 F HA 0.383 4.867 4.527 -0.072 0.000 0.352 497 F C 0.450 176.310 175.800 0.100 0.000 1.123 497 F CA -0.595 57.446 58.000 0.069 0.000 1.044 497 F CB 1.214 40.252 39.000 0.064 0.000 1.135 497 F HN 0.431 nan 8.300 nan 0.000 0.461 498 E N 4.214 124.557 120.200 0.239 0.000 2.151 498 E HA 0.353 4.657 4.350 -0.077 0.000 0.275 498 E C -0.843 175.859 176.600 0.170 0.000 0.936 498 E CA -0.845 55.670 56.400 0.192 0.000 0.777 498 E CB 1.052 30.825 29.700 0.122 0.000 1.108 498 E HN 0.398 nan 8.360 nan 0.000 0.401 499 I N 5.873 126.530 120.570 0.146 0.000 2.436 499 I HA -0.030 4.095 4.170 -0.077 0.000 0.289 499 I C 1.119 177.264 176.117 0.048 0.000 1.083 499 I CA 0.200 61.541 61.300 0.068 0.000 1.372 499 I CB 0.758 38.738 38.000 -0.034 0.000 1.408 499 I HN 0.551 nan 8.210 nan 0.000 0.516 500 V N 5.013 124.956 119.914 0.049 0.000 2.500 500 V HA 0.008 4.082 4.120 -0.077 0.000 0.243 500 V C 0.947 177.055 176.094 0.023 0.000 1.039 500 V CA 1.095 63.418 62.300 0.039 0.000 1.053 500 V CB -0.074 31.777 31.823 0.047 0.000 0.695 500 V HN 0.905 nan 8.190 nan 0.000 0.463 501 S N -1.481 114.230 115.700 0.019 0.000 2.596 501 S HA 0.780 5.204 4.470 -0.077 0.000 0.270 501 S C -1.283 173.315 174.600 -0.003 0.000 1.155 501 S CA -0.642 57.565 58.200 0.010 0.000 0.827 501 S CB 2.505 65.719 63.200 0.024 0.000 1.130 501 S HN -0.058 nan 8.310 nan 0.000 0.467 502 V N 2.616 122.525 119.914 -0.009 0.000 2.808 502 V HA 0.578 4.652 4.120 -0.077 0.000 0.308 502 V C -0.452 175.642 176.094 0.001 0.000 1.099 502 V CA -0.750 61.538 62.300 -0.020 0.000 0.920 502 V CB 1.663 33.456 31.823 -0.049 0.000 1.014 502 V HN 1.105 nan 8.190 nan 0.000 0.425 503 N N 3.064 121.775 118.700 0.018 0.000 2.989 503 N HA 0.434 5.128 4.740 -0.077 0.000 0.338 503 N C 0.430 175.947 175.510 0.012 0.000 1.369 503 N CA -0.872 52.196 53.050 0.031 0.000 0.794 503 N CB 1.824 40.358 38.487 0.077 0.000 1.359 503 N HN 0.384 nan 8.380 nan 0.000 0.609 504 K N -0.476 119.914 120.400 -0.016 0.000 2.209 504 K HA -0.119 4.155 4.320 -0.077 0.000 0.204 504 K C 0.762 177.265 176.600 -0.160 0.000 1.048 504 K CA 1.475 57.689 56.287 -0.122 0.000 0.940 504 K CB -0.210 32.154 32.500 -0.225 0.000 0.729 504 K HN 0.531 nan 8.250 nan 0.000 0.451 505 H N -1.768 117.375 119.070 0.122 0.000 2.986 505 H HA 0.199 4.709 4.556 -0.076 0.000 0.267 505 H C -0.227 175.164 175.328 0.106 0.000 1.072 505 H CA -0.542 55.612 56.048 0.178 0.000 1.202 505 H CB 0.787 30.737 29.762 0.312 0.000 1.535 505 H HN -0.019 nan 8.280 nan 0.000 0.522 506 N N -0.351 118.409 118.700 0.100 0.000 3.348 506 N HA 0.095 4.789 4.740 -0.077 0.000 0.233 506 N C -1.377 174.052 175.510 -0.136 0.000 1.440 506 N CA -0.637 52.304 53.050 -0.181 0.000 0.887 506 N CB 1.080 39.112 38.487 -0.757 0.000 1.410 506 N HN -0.044 nan 8.380 nan 0.000 0.502 507 I N 1.458 121.915 120.570 -0.188 0.000 2.845 507 I HA 0.060 4.184 4.170 -0.077 0.000 0.296 507 I C 1.809 177.868 176.117 -0.097 0.000 1.216 507 I CA 0.773 61.999 61.300 -0.125 0.000 1.438 507 I CB 0.406 38.334 38.000 -0.120 0.000 1.342 507 I HN 0.690 nan 8.210 nan 0.000 0.577 508 G N 6.544 115.332 108.800 -0.020 0.000 2.535 508 G HA2 0.095 4.009 3.960 -0.077 0.000 0.210 508 G HA3 0.095 4.009 3.960 -0.077 0.000 0.210 508 G C 0.201 175.130 174.900 0.049 0.000 1.593 508 G CA -0.009 45.114 45.100 0.038 0.000 0.948 508 G HN 0.411 nan 8.290 nan 0.000 0.476 509 K N 0.198 120.630 120.400 0.053 0.000 2.138 509 K HA 0.632 4.907 4.320 -0.077 0.000 0.263 509 K C -1.103 175.540 176.600 0.072 0.000 0.965 509 K CA -0.465 55.863 56.287 0.068 0.000 0.868 509 K CB 2.355 34.895 32.500 0.067 0.000 1.083 509 K HN 0.088 nan 8.250 nan 0.000 0.443 510 V N 3.122 123.094 119.914 0.098 0.000 2.588 510 V HA 0.437 4.511 4.120 -0.077 0.000 0.304 510 V C -0.071 176.104 176.094 0.135 0.000 1.042 510 V CA -1.009 61.370 62.300 0.132 0.000 0.877 510 V CB 1.909 33.839 31.823 0.178 0.000 0.996 510 V HN 0.603 nan 8.190 nan 0.000 0.425 511 R N 2.592 123.165 120.500 0.122 0.000 2.428 511 R HA 0.828 5.122 4.340 -0.077 0.000 0.294 511 R C -1.326 175.020 176.300 0.076 0.000 1.000 511 R CA -0.604 55.552 56.100 0.094 0.000 0.960 511 R CB 2.037 32.374 30.300 0.061 0.000 1.076 511 R HN 0.525 nan 8.270 nan 0.000 0.475 512 V N 2.818 122.757 119.914 0.041 0.000 2.577 512 V HA 0.356 4.430 4.120 -0.077 0.000 0.303 512 V C -0.691 175.398 176.094 -0.009 0.000 1.042 512 V CA -0.850 61.397 62.300 -0.089 0.000 0.872 512 V CB 1.538 33.244 31.823 -0.196 0.000 0.998 512 V HN 0.703 nan 8.190 nan 0.000 0.423 513 H N 2.625 121.619 119.070 -0.126 0.000 2.931 513 H HA 0.672 5.182 4.556 -0.077 0.000 0.331 513 H C -0.545 174.712 175.328 -0.119 0.000 1.273 513 H CA -1.101 54.905 56.048 -0.070 0.000 1.171 513 H CB 2.140 31.878 29.762 -0.040 0.000 1.898 513 H HN 0.584 nan 8.280 nan 0.000 0.562 514 R N 0.323 120.864 120.500 0.068 0.000 2.457 514 R HA 0.463 4.757 4.340 -0.077 0.000 0.284 514 R C -0.463 175.744 176.300 -0.156 0.000 1.024 514 R CA 0.868 56.917 56.100 -0.085 0.000 1.025 514 R CB 0.702 30.966 30.300 -0.059 0.000 1.063 514 R HN 1.062 nan 8.270 nan 0.000 0.493 515 T N 0.000 114.484 114.554 -0.117 0.000 3.816 515 T HA 0.000 4.304 4.350 -0.077 0.000 0.228 515 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 515 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 515 T HN 0.000 nan 8.240 nan 0.000 0.658