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 3n1g_1_D DATA FIRST_RESID 710 DATA SEQUENCE ERPVAGPYIT FTDAVNETTI MLKWMYIPXX XXXTPIHGFY IYYRPTDSDN DATA SEQUENCE DSDYKKDMVE GDKYWHSISH LQPETSYDIK MQCFNEGGES EFSNVMICET DATA SEQUENCE KARK 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 710 E HA 0.000 nan 4.350 nan 0.000 0.291 710 E C 0.000 176.582 176.600 -0.030 0.000 1.382 710 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 710 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 711 R N 2.058 122.542 120.500 -0.027 0.000 2.641 711 R HA 0.296 4.636 4.340 -0.001 0.000 0.269 711 R C -2.174 174.110 176.300 -0.028 0.000 1.074 711 R CA -1.456 54.624 56.100 -0.034 0.000 1.133 711 R CB -0.112 30.171 30.300 -0.029 0.000 1.029 711 R HN 0.132 nan 8.270 nan 0.000 0.488 712 P HA -0.096 nan 4.420 nan 0.000 0.268 712 P C 0.438 177.744 177.300 0.010 0.000 1.208 712 P CA -0.080 63.020 63.100 -0.000 0.000 0.777 712 P CB 0.589 32.282 31.700 -0.012 0.000 0.875 713 V N -0.038 119.899 119.914 0.037 0.000 2.607 713 V HA 0.339 4.458 4.120 -0.001 0.000 0.228 713 V C 0.933 177.063 176.094 0.059 0.000 1.106 713 V CA 0.674 62.994 62.300 0.033 0.000 1.141 713 V CB -1.710 30.131 31.823 0.030 0.000 0.808 713 V HN 0.515 nan 8.190 nan 0.000 0.501 714 A N 1.114 123.993 122.820 0.098 0.000 2.445 714 A HA 0.645 4.965 4.320 -0.001 0.000 0.242 714 A C 0.574 178.290 177.584 0.220 0.000 1.075 714 A CA 0.462 52.583 52.037 0.140 0.000 0.777 714 A CB -0.272 18.808 19.000 0.134 0.000 1.013 714 A HN 0.964 nan 8.150 nan 0.000 0.493 715 G N 0.836 109.760 108.800 0.207 0.000 2.613 715 G HA2 0.633 4.593 3.960 -0.001 0.000 0.303 715 G HA3 0.633 4.593 3.960 -0.001 0.000 0.303 715 G C -2.773 172.341 174.900 0.358 0.000 1.312 715 G CA -1.528 43.701 45.100 0.215 0.000 1.036 715 G HN 0.573 nan 8.290 nan 0.000 0.513 716 P HA 0.188 nan 4.420 nan 0.000 0.271 716 P C -1.431 176.088 177.300 0.366 0.000 1.244 716 P CA -0.136 63.195 63.100 0.384 0.000 0.793 716 P CB 0.394 32.128 31.700 0.057 0.000 0.984 717 Y N 0.384 120.852 120.300 0.281 0.000 2.338 717 Y HA 0.485 5.034 4.550 -0.001 0.000 0.333 717 Y C -0.528 175.534 175.900 0.271 0.000 0.968 717 Y CA -0.925 57.311 58.100 0.228 0.000 1.123 717 Y CB 0.703 39.278 38.460 0.191 0.000 1.165 717 Y HN 0.149 nan 8.280 nan 0.000 0.452 718 I N 6.300 126.677 120.570 -0.321 0.000 2.436 718 I HA 0.062 4.232 4.170 -0.001 0.000 0.289 718 I C 1.021 176.991 176.117 -0.245 0.000 1.083 718 I CA 0.384 61.620 61.300 -0.107 0.000 1.372 718 I CB 1.148 39.118 38.000 -0.049 0.000 1.408 718 I HN 0.843 nan 8.210 nan 0.000 0.516 719 T N 3.079 117.707 114.554 0.124 0.000 3.037 719 T HA 0.170 4.520 4.350 -0.001 0.000 0.251 719 T C 0.034 174.904 174.700 0.283 0.000 1.079 719 T CA 0.073 62.316 62.100 0.237 0.000 1.067 719 T CB 0.123 69.177 68.868 0.309 0.000 0.948 719 T HN 0.362 nan 8.240 nan 0.000 0.496 720 F N 2.126 122.126 119.950 0.082 0.000 2.622 720 F HA 0.509 5.035 4.527 -0.001 0.000 0.318 720 F C -1.522 174.325 175.800 0.079 0.000 1.135 720 F CA -0.582 57.461 58.000 0.072 0.000 1.015 720 F CB 1.731 40.771 39.000 0.067 0.000 1.275 720 F HN 0.167 nan 8.300 nan 0.000 0.457 721 T N 2.046 116.180 114.554 -0.700 0.000 2.912 721 T HA 0.701 5.051 4.350 -0.001 0.000 0.299 721 T C -1.820 172.358 174.700 -0.870 0.000 1.052 721 T CA -0.542 61.194 62.100 -0.608 0.000 0.996 721 T CB 2.044 70.787 68.868 -0.209 0.000 1.070 721 T HN 0.667 nan 8.240 nan 0.000 0.465 722 D N 0.510 120.544 120.400 -0.609 0.000 2.706 722 D HA 0.545 5.184 4.640 -0.001 0.000 0.225 722 D C -0.644 175.589 176.300 -0.111 0.000 1.241 722 D CA -0.321 53.476 54.000 -0.338 0.000 0.784 722 D CB 2.097 42.713 40.800 -0.306 0.000 1.521 722 D HN 0.963 nan 8.370 nan 0.000 0.461 723 A N 1.303 124.087 122.820 -0.060 0.000 2.477 723 A HA 0.424 4.744 4.320 -0.001 0.000 0.246 723 A C 1.475 179.057 177.584 -0.002 0.000 1.078 723 A CA 0.346 52.368 52.037 -0.026 0.000 0.770 723 A CB 0.425 19.420 19.000 -0.009 0.000 1.011 723 A HN 0.825 nan 8.150 nan 0.000 0.494 724 V N 0.624 120.533 119.914 -0.007 0.000 2.795 724 V HA 0.207 4.327 4.120 -0.001 0.000 0.243 724 V C 0.456 176.546 176.094 -0.006 0.000 1.069 724 V CA 1.493 63.795 62.300 0.003 0.000 1.089 724 V CB -1.049 30.775 31.823 0.001 0.000 0.756 724 V HN 1.065 nan 8.190 nan 0.000 0.471 725 N N -0.088 118.602 118.700 -0.016 0.000 3.588 725 N HA 0.183 4.922 4.740 -0.001 0.000 0.340 725 N C 0.634 176.139 175.510 -0.008 0.000 1.609 725 N CA 0.035 53.078 53.050 -0.010 0.000 0.811 725 N CB -0.113 38.366 38.487 -0.013 0.000 2.184 725 N HN 0.097 nan 8.380 nan 0.000 0.577 726 E N -0.748 119.452 120.200 -0.001 0.000 2.482 726 E HA -0.033 4.316 4.350 -0.001 0.000 0.196 726 E C 0.192 176.800 176.600 0.013 0.000 1.047 726 E CA 1.552 57.959 56.400 0.013 0.000 0.869 726 E CB -0.520 29.191 29.700 0.019 0.000 0.836 726 E HN 0.765 nan 8.360 nan 0.000 0.520 727 T N -3.024 111.519 114.554 -0.018 0.000 3.087 727 T HA 0.241 4.591 4.350 -0.001 0.000 0.283 727 T C 0.188 174.813 174.700 -0.126 0.000 0.956 727 T CA -0.330 61.746 62.100 -0.040 0.000 0.894 727 T CB 0.315 69.172 68.868 -0.018 0.000 1.160 727 T HN -0.034 nan 8.240 nan 0.000 0.532 728 T N 1.935 116.415 114.554 -0.123 0.000 2.916 728 T HA 0.705 5.055 4.350 -0.001 0.000 0.298 728 T C -1.059 173.557 174.700 -0.140 0.000 1.031 728 T CA -0.535 61.462 62.100 -0.172 0.000 0.993 728 T CB 1.975 70.757 68.868 -0.143 0.000 1.045 728 T HN 0.247 nan 8.240 nan 0.000 0.454 729 I N 2.726 123.185 120.570 -0.184 0.000 2.498 729 I HA 0.502 4.671 4.170 -0.001 0.000 0.290 729 I C -0.434 175.629 176.117 -0.091 0.000 1.032 729 I CA -0.883 60.342 61.300 -0.124 0.000 1.073 729 I CB 2.184 40.100 38.000 -0.141 0.000 1.251 729 I HN 0.485 nan 8.210 nan 0.000 0.426 730 M N 7.605 127.208 119.600 0.004 0.000 2.363 730 M HA 0.623 5.102 4.480 -0.001 0.000 0.343 730 M C -1.672 174.741 176.300 0.188 0.000 1.165 730 M CA -0.610 54.767 55.300 0.127 0.000 1.046 730 M CB 1.315 34.051 32.600 0.227 0.000 1.648 730 M HN 0.452 nan 8.290 nan 0.000 0.452 731 L N 1.655 123.061 121.223 0.305 0.000 2.376 731 L HA 0.751 5.090 4.340 -0.001 0.000 0.258 731 L C -1.685 175.487 176.870 0.504 0.000 1.013 731 L CA -0.864 54.209 54.840 0.388 0.000 0.822 731 L CB 1.267 43.509 42.059 0.305 0.000 1.388 731 L HN 0.765 nan 8.230 nan 0.000 0.413 732 K N 0.902 121.599 120.400 0.495 0.000 2.385 732 K HA 0.790 5.109 4.320 -0.001 0.000 0.248 732 K C -1.636 175.201 176.600 0.394 0.000 0.955 732 K CA -0.376 56.093 56.287 0.303 0.000 0.816 732 K CB 2.776 35.412 32.500 0.226 0.000 1.250 732 K HN 0.812 nan 8.250 nan 0.000 0.434 733 W N 1.169 122.589 121.300 0.200 0.000 3.075 733 W HA 0.582 5.241 4.660 -0.001 0.000 0.334 733 W C -1.255 175.374 176.519 0.184 0.000 1.243 733 W CA -1.198 56.230 57.345 0.139 0.000 1.170 733 W CB 0.617 30.083 29.460 0.010 0.000 1.452 733 W HN 0.440 nan 8.180 nan 0.000 0.572 734 M N 2.540 122.413 119.600 0.454 0.000 2.383 734 M HA 0.687 5.166 4.480 -0.001 0.000 0.325 734 M C -2.159 174.451 176.300 0.517 0.000 1.092 734 M CA -0.862 54.652 55.300 0.357 0.000 0.961 734 M CB 2.490 35.244 32.600 0.257 0.000 1.672 734 M HN 0.645 nan 8.290 nan 0.000 0.438 735 Y N 2.894 123.393 120.300 0.331 0.000 2.477 735 Y HA 0.668 5.217 4.550 -0.001 0.000 0.347 735 Y C -1.775 174.261 175.900 0.227 0.000 0.981 735 Y CA -1.455 56.851 58.100 0.344 0.000 1.033 735 Y CB 1.807 40.597 38.460 0.549 0.000 1.245 735 Y HN 0.826 nan 8.280 nan 0.000 0.455 736 I N 8.300 128.499 120.570 -0.617 0.000 2.361 736 I HA 0.302 4.471 4.170 -0.001 0.000 0.282 736 I C -1.996 173.675 176.117 -0.743 0.000 1.075 736 I CA -1.654 59.352 61.300 -0.491 0.000 1.205 736 I CB 0.367 38.223 38.000 -0.240 0.000 1.406 736 I HN 0.538 nan 8.210 nan 0.000 0.481 744 P HA 0.611 nan 4.420 nan 0.000 0.276 744 P C -0.363 176.912 177.300 -0.041 0.000 1.244 744 P CA -0.932 62.172 63.100 0.005 0.000 0.801 744 P CB 0.308 32.022 31.700 0.024 0.000 1.006 745 I N -1.155 119.358 120.570 -0.095 0.000 2.662 745 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 745 I C 0.393 176.362 176.117 -0.246 0.000 1.046 745 I CA -0.341 60.778 61.300 -0.302 0.000 1.361 745 I CB 0.846 38.557 38.000 -0.482 0.000 1.429 745 I HN 0.262 nan 8.210 nan 0.000 0.558 746 H N 3.419 122.053 119.070 -0.726 0.000 2.547 746 H HA 0.488 5.043 4.556 -0.001 0.000 0.272 746 H C 0.809 175.595 175.328 -0.904 0.000 0.971 746 H CA 0.026 55.654 56.048 -0.701 0.000 1.245 746 H CB 0.530 29.915 29.762 -0.630 0.000 1.440 746 H HN 0.925 nan 8.280 nan 0.000 0.540 747 G N -1.270 106.760 108.800 -1.284 0.000 2.344 747 G HA2 0.300 4.259 3.960 -0.001 0.000 0.282 747 G HA3 0.300 4.259 3.960 -0.001 0.000 0.282 747 G C -1.690 172.489 174.900 -1.201 0.000 1.281 747 G CA -0.942 43.565 45.100 -0.989 0.000 0.877 747 G HN 0.015 nan 8.290 nan 0.000 0.494 748 F N -0.449 119.332 119.950 -0.283 0.000 2.561 748 F HA 0.718 5.245 4.527 -0.001 0.000 0.321 748 F C -0.568 175.134 175.800 -0.164 0.000 1.065 748 F CA -0.709 57.133 58.000 -0.263 0.000 0.934 748 F CB 2.213 40.959 39.000 -0.425 0.000 1.215 748 F HN 0.389 nan 8.300 nan 0.000 0.471 749 Y N 2.090 122.497 120.300 0.179 0.000 2.352 749 Y HA 0.605 5.155 4.550 -0.001 0.000 0.339 749 Y C -0.628 175.203 175.900 -0.115 0.000 0.992 749 Y CA -1.027 57.024 58.100 -0.081 0.000 1.100 749 Y CB 1.568 39.893 38.460 -0.226 0.000 1.192 749 Y HN 0.275 nan 8.280 nan 0.000 0.458 750 I N 4.169 124.728 120.570 -0.018 0.000 2.355 750 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 750 I C -0.950 175.223 176.117 0.093 0.000 0.999 750 I CA -0.502 60.833 61.300 0.058 0.000 1.163 750 I CB 0.348 38.395 38.000 0.078 0.000 1.316 750 I HN 0.435 nan 8.210 nan 0.000 0.454 751 Y N 6.606 127.023 120.300 0.196 0.000 2.334 751 Y HA 0.609 5.158 4.550 -0.001 0.000 0.328 751 Y C -0.427 175.724 175.900 0.418 0.000 1.130 751 Y CA -0.562 57.646 58.100 0.180 0.000 1.163 751 Y CB 1.238 39.619 38.460 -0.131 0.000 1.207 751 Y HN 0.511 nan 8.280 nan 0.000 0.471 752 Y N -0.001 120.595 120.300 0.494 0.000 2.519 752 Y HA 0.771 5.320 4.550 -0.001 0.000 0.336 752 Y C -1.239 174.817 175.900 0.261 0.000 1.089 752 Y CA -1.643 56.681 58.100 0.374 0.000 1.025 752 Y CB 1.599 40.159 38.460 0.167 0.000 1.318 752 Y HN 0.637 nan 8.280 nan 0.000 0.452 753 R N 3.111 123.731 120.500 0.200 0.000 2.604 753 R HA 0.570 4.909 4.340 -0.001 0.000 0.270 753 R C -3.481 172.832 176.300 0.022 0.000 1.052 753 R CA -2.038 53.988 56.100 -0.123 0.000 0.902 753 R CB 2.680 32.459 30.300 -0.868 0.000 1.233 753 R HN 0.473 nan 8.270 nan 0.000 0.455 754 P HA 0.033 nan 4.420 nan 0.000 0.264 754 P C 0.103 177.249 177.300 -0.257 0.000 1.193 754 P CA 0.155 63.055 63.100 -0.332 0.000 0.763 754 P CB 0.858 32.404 31.700 -0.255 0.000 0.810 755 T N 0.841 115.235 114.554 -0.266 0.000 2.778 755 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 755 T C 1.037 175.651 174.700 -0.143 0.000 1.050 755 T CA 1.488 63.490 62.100 -0.164 0.000 1.137 755 T CB -0.620 68.171 68.868 -0.128 0.000 0.860 755 T HN 0.473 nan 8.240 nan 0.000 0.468 756 D N 1.148 121.455 120.400 -0.156 0.000 2.309 756 D HA 0.006 4.646 4.640 -0.001 0.000 0.212 756 D C 0.987 177.223 176.300 -0.106 0.000 0.968 756 D CA 0.523 54.453 54.000 -0.116 0.000 0.882 756 D CB -0.123 40.611 40.800 -0.109 0.000 0.918 756 D HN 0.323 nan 8.370 nan 0.000 0.503 757 S N 0.246 115.867 115.700 -0.132 0.000 2.480 757 S HA 0.158 4.628 4.470 -0.001 0.000 0.286 757 S C 0.051 174.574 174.600 -0.128 0.000 1.180 757 S CA -0.737 57.387 58.200 -0.126 0.000 1.075 757 S CB 1.128 64.239 63.200 -0.150 0.000 0.996 757 S HN -0.173 nan 8.310 nan 0.000 0.487 758 D N 3.421 123.767 120.400 -0.091 0.000 2.402 758 D HA 0.172 4.811 4.640 -0.001 0.000 0.216 758 D C -0.568 175.697 176.300 -0.058 0.000 1.128 758 D CA 0.092 54.049 54.000 -0.071 0.000 0.833 758 D CB -0.087 40.686 40.800 -0.046 0.000 0.971 758 D HN 0.568 nan 8.370 nan 0.000 0.503 759 N N 1.086 119.742 118.700 -0.074 0.000 2.414 759 N HA 0.061 4.801 4.740 -0.001 0.000 0.256 759 N C 0.317 175.804 175.510 -0.038 0.000 1.029 759 N CA -0.372 52.650 53.050 -0.046 0.000 0.948 759 N CB 1.362 39.822 38.487 -0.045 0.000 1.102 759 N HN -0.193 nan 8.380 nan 0.000 0.496 760 D N 0.381 120.799 120.400 0.031 0.000 2.309 760 D HA -0.086 4.553 4.640 -0.001 0.000 0.212 760 D C 0.992 177.385 176.300 0.154 0.000 0.968 760 D CA 1.047 55.138 54.000 0.151 0.000 0.882 760 D CB 0.078 40.936 40.800 0.096 0.000 0.918 760 D HN 0.381 nan 8.370 nan 0.000 0.503 761 S N 0.356 116.089 115.700 0.056 0.000 2.515 761 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 761 S C 1.045 175.659 174.600 0.023 0.000 0.987 761 S CA 0.459 58.684 58.200 0.042 0.000 0.936 761 S CB 0.162 63.369 63.200 0.013 0.000 0.766 761 S HN 0.214 nan 8.310 nan 0.000 0.528 762 D N 0.121 120.507 120.400 -0.023 0.000 2.339 762 D HA 0.116 4.756 4.640 -0.001 0.000 0.217 762 D C -0.361 175.870 176.300 -0.116 0.000 1.050 762 D CA 0.061 54.011 54.000 -0.084 0.000 0.856 762 D CB 0.048 40.765 40.800 -0.137 0.000 0.922 762 D HN 0.394 nan 8.370 nan 0.000 0.518 763 Y N 1.645 121.916 120.300 -0.047 0.000 2.442 763 Y HA 0.063 4.613 4.550 -0.000 0.000 0.330 763 Y C 1.280 177.102 175.900 -0.131 0.000 1.129 763 Y CA 0.251 58.319 58.100 -0.054 0.000 1.365 763 Y CB 0.716 39.210 38.460 0.055 0.000 1.233 763 Y HN -0.407 nan 8.280 nan 0.000 0.529 764 K N 2.986 123.252 120.400 -0.224 0.000 2.109 764 K HA 0.461 4.781 4.320 -0.001 0.000 0.243 764 K C -0.706 175.638 176.600 -0.426 0.000 1.006 764 K CA -1.106 54.936 56.287 -0.407 0.000 0.917 764 K CB 1.183 33.269 32.500 -0.691 0.000 1.081 764 K HN 0.450 nan 8.250 nan 0.000 0.468 765 K N 1.414 121.622 120.400 -0.320 0.000 2.513 765 K HA 0.213 4.533 4.320 -0.001 0.000 0.251 765 K C -1.716 174.827 176.600 -0.094 0.000 0.939 765 K CA -0.629 55.454 56.287 -0.340 0.000 0.793 765 K CB 1.491 33.602 32.500 -0.648 0.000 1.241 765 K HN 0.432 nan 8.250 nan 0.000 0.431 766 D N 3.183 123.609 120.400 0.043 0.000 2.185 766 D HA 0.241 4.881 4.640 -0.001 0.000 0.247 766 D C -0.522 175.795 176.300 0.027 0.000 1.027 766 D CA -0.315 53.735 54.000 0.082 0.000 0.861 766 D CB 1.525 42.438 40.800 0.189 0.000 1.202 766 D HN 0.386 nan 8.370 nan 0.000 0.453 767 M N 2.886 122.520 119.600 0.057 0.000 2.180 767 M HA 0.399 4.879 4.480 -0.001 0.000 0.350 767 M C -1.245 175.059 176.300 0.007 0.000 1.125 767 M CA -0.841 54.534 55.300 0.125 0.000 1.031 767 M CB 1.103 33.825 32.600 0.204 0.000 1.623 767 M HN 0.291 nan 8.290 nan 0.000 0.451 768 V N 2.993 122.912 119.914 0.008 0.000 2.914 768 V HA 0.640 4.760 4.120 -0.001 0.000 0.314 768 V C -0.034 176.120 176.094 0.099 0.000 1.084 768 V CA -0.916 61.388 62.300 0.007 0.000 0.963 768 V CB 1.811 33.601 31.823 -0.055 0.000 1.025 768 V HN 0.787 nan 8.190 nan 0.000 0.432 769 E N 2.341 122.584 120.200 0.072 0.000 2.425 769 E HA 0.193 4.542 4.350 -0.001 0.000 0.258 769 E C 1.312 177.980 176.600 0.113 0.000 1.151 769 E CA 0.693 57.116 56.400 0.039 0.000 0.958 769 E CB 1.080 30.794 29.700 0.023 0.000 0.968 769 E HN 1.051 nan 8.360 nan 0.000 0.451 770 G N 1.140 109.919 108.800 -0.035 0.000 2.776 770 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.209 770 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.209 770 G C 0.699 175.747 174.900 0.248 0.000 1.145 770 G CA 0.586 45.651 45.100 -0.059 0.000 0.791 770 G HN 0.493 nan 8.290 nan 0.000 0.530 771 D N -0.343 120.187 120.400 0.218 0.000 2.360 771 D HA 0.038 4.678 4.640 -0.001 0.000 0.210 771 D C 0.526 176.975 176.300 0.249 0.000 1.047 771 D CA 0.027 54.157 54.000 0.217 0.000 0.854 771 D CB 0.254 41.127 40.800 0.122 0.000 0.936 771 D HN -0.032 nan 8.370 nan 0.000 0.514 772 K N 0.722 121.288 120.400 0.277 0.000 2.126 772 K HA 0.156 4.476 4.320 -0.001 0.000 0.257 772 K C 0.250 176.826 176.600 -0.042 0.000 1.007 772 K CA -0.550 55.778 56.287 0.068 0.000 0.928 772 K CB 0.808 33.325 32.500 0.028 0.000 1.013 772 K HN 0.285 nan 8.250 nan 0.000 0.473 773 Y N -1.595 118.374 120.300 -0.552 0.000 2.728 773 Y HA 0.323 4.873 4.550 -0.001 0.000 0.256 773 Y C -0.578 174.453 175.900 -1.447 0.000 1.112 773 Y CA -1.039 56.346 58.100 -1.192 0.000 1.240 773 Y CB 0.549 38.711 38.460 -0.497 0.000 1.337 773 Y HN 0.567 nan 8.280 nan 0.000 0.559 774 W N 0.550 120.936 121.300 -1.522 0.000 3.066 774 W HA 0.705 5.365 4.660 -0.001 0.000 0.330 774 W C -2.163 174.249 176.519 -0.179 0.000 1.253 774 W CA -1.189 55.662 57.345 -0.823 0.000 1.187 774 W CB 1.011 30.116 29.460 -0.592 0.000 1.434 774 W HN 0.103 nan 8.180 nan 0.000 0.572 775 H N 0.008 119.159 119.070 0.135 0.000 3.024 775 H HA 0.545 5.101 4.556 -0.001 0.000 0.324 775 H C -1.760 173.673 175.328 0.175 0.000 1.347 775 H CA -0.259 55.804 56.048 0.026 0.000 1.182 775 H CB 1.889 31.784 29.762 0.223 0.000 1.889 775 H HN 0.383 nan 8.280 nan 0.000 0.528 776 S N 2.616 117.903 115.700 -0.689 0.000 2.502 776 S HA 0.511 4.980 4.470 -0.001 0.000 0.304 776 S C -0.411 173.714 174.600 -0.791 0.000 1.097 776 S CA -0.736 57.177 58.200 -0.479 0.000 1.045 776 S CB 0.654 63.732 63.200 -0.203 0.000 1.019 776 S HN 0.461 nan 8.310 nan 0.000 0.481 777 I N 2.602 122.864 120.570 -0.515 0.000 2.395 777 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 777 I C 0.452 176.274 176.117 -0.491 0.000 1.023 777 I CA 0.072 61.039 61.300 -0.555 0.000 1.350 777 I CB 1.162 38.700 38.000 -0.769 0.000 1.409 777 I HN 0.469 nan 8.210 nan 0.000 0.507 778 S N 2.680 118.119 115.700 -0.436 0.000 2.726 778 S HA 0.437 4.907 4.470 -0.001 0.000 0.308 778 S C -0.288 174.100 174.600 -0.353 0.000 1.115 778 S CA -0.663 57.262 58.200 -0.458 0.000 0.965 778 S CB 0.946 63.774 63.200 -0.620 0.000 1.145 778 S HN 0.834 nan 8.310 nan 0.000 0.532 779 H N -0.762 118.257 119.070 -0.084 0.000 2.770 779 H HA -0.132 4.424 4.556 -0.001 0.000 0.309 779 H C -0.591 174.721 175.328 -0.027 0.000 1.206 779 H CA 0.220 56.248 56.048 -0.033 0.000 1.147 779 H CB -1.943 27.820 29.762 0.001 0.000 1.422 779 H HN 0.232 nan 8.280 nan 0.000 0.420 780 L N -0.076 121.131 121.223 -0.027 0.000 2.472 780 L HA 0.340 4.679 4.340 -0.001 0.000 0.256 780 L C 0.871 177.809 176.870 0.114 0.000 1.111 780 L CA -1.032 53.798 54.840 -0.017 0.000 0.800 780 L CB 0.512 42.386 42.059 -0.310 0.000 1.286 780 L HN 0.156 nan 8.230 nan 0.000 0.479 781 Q N 0.457 120.402 119.800 0.242 0.000 2.230 781 Q HA 0.389 4.729 4.340 -0.001 0.000 0.253 781 Q C -2.347 173.745 176.000 0.153 0.000 0.919 781 Q CA -2.078 53.828 55.803 0.172 0.000 0.908 781 Q CB 1.249 30.081 28.738 0.156 0.000 1.245 781 Q HN 0.204 nan 8.270 nan 0.000 0.437 782 P HA -0.067 nan 4.420 nan 0.000 0.269 782 P C -0.213 177.123 177.300 0.060 0.000 1.209 782 P CA 0.290 63.430 63.100 0.067 0.000 0.776 782 P CB 0.365 32.091 31.700 0.043 0.000 0.876 783 E N -0.861 119.369 120.200 0.051 0.000 2.440 783 E HA -0.220 4.130 4.350 -0.001 0.000 0.246 783 E C -0.944 175.666 176.600 0.017 0.000 1.165 783 E CA 0.575 56.993 56.400 0.030 0.000 0.726 783 E CB -1.240 28.470 29.700 0.015 0.000 1.271 783 E HN 0.398 nan 8.360 nan 0.000 0.397 784 T N 0.125 114.705 114.554 0.043 0.000 2.841 784 T HA 0.362 4.711 4.350 -0.001 0.000 0.283 784 T C -0.567 174.071 174.700 -0.103 0.000 1.000 784 T CA -0.240 61.825 62.100 -0.057 0.000 0.977 784 T CB 1.784 70.608 68.868 -0.074 0.000 0.979 784 T HN 0.132 nan 8.240 nan 0.000 0.446 785 S N 2.186 117.757 115.700 -0.215 0.000 2.545 785 S HA 0.555 5.025 4.470 -0.001 0.000 0.275 785 S C -1.314 173.039 174.600 -0.411 0.000 1.299 785 S CA -0.398 57.701 58.200 -0.168 0.000 1.048 785 S CB 0.038 63.170 63.200 -0.113 0.000 0.938 785 S HN 0.515 nan 8.310 nan 0.000 0.496 786 Y N 1.740 122.046 120.300 0.009 0.000 2.446 786 Y HA 0.381 4.931 4.550 -0.001 0.000 0.345 786 Y C -0.142 175.782 175.900 0.040 0.000 0.984 786 Y CA -1.075 57.046 58.100 0.034 0.000 1.058 786 Y CB 1.427 39.930 38.460 0.073 0.000 1.220 786 Y HN 0.542 nan 8.280 nan 0.000 0.455 787 D N 3.525 124.031 120.400 0.178 0.000 2.225 787 D HA 0.468 5.108 4.640 -0.001 0.000 0.248 787 D C -0.605 175.884 176.300 0.316 0.000 1.096 787 D CA 0.175 54.277 54.000 0.171 0.000 0.863 787 D CB 1.255 42.108 40.800 0.089 0.000 1.156 787 D HN 0.367 nan 8.370 nan 0.000 0.450 788 I N 2.252 122.977 120.570 0.259 0.000 2.499 788 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 788 I C -0.027 176.199 176.117 0.181 0.000 1.048 788 I CA -0.777 60.685 61.300 0.270 0.000 1.062 788 I CB 1.606 39.721 38.000 0.192 0.000 1.238 788 I HN 0.242 nan 8.210 nan 0.000 0.426 789 K N 6.537 127.044 120.400 0.178 0.000 2.522 789 K HA 0.896 5.215 4.320 -0.001 0.000 0.275 789 K C -1.318 175.414 176.600 0.220 0.000 1.006 789 K CA -1.010 55.334 56.287 0.095 0.000 0.890 789 K CB 2.999 35.438 32.500 -0.101 0.000 1.475 789 K HN 0.686 nan 8.250 nan 0.000 0.441 790 M N -0.784 118.957 119.600 0.235 0.000 2.683 790 M HA 0.429 4.908 4.480 -0.001 0.000 0.274 790 M C -1.892 174.572 176.300 0.274 0.000 1.272 790 M CA -0.783 54.682 55.300 0.276 0.000 0.833 790 M CB 2.559 35.122 32.600 -0.061 0.000 1.708 790 M HN 0.812 nan 8.290 nan 0.000 0.463 791 Q N 0.561 120.509 119.800 0.247 0.000 2.565 791 Q HA 0.764 5.104 4.340 -0.001 0.000 0.294 791 Q C -1.185 174.867 176.000 0.087 0.000 1.005 791 Q CA -1.101 54.767 55.803 0.109 0.000 0.771 791 Q CB 2.355 31.081 28.738 -0.021 0.000 1.486 791 Q HN 1.111 nan 8.270 nan 0.000 0.422 792 C N -0.621 118.631 119.300 -0.080 0.000 2.407 792 C HA 1.004 5.464 4.460 -0.001 0.000 0.366 792 C C -0.357 174.501 174.990 -0.221 0.000 1.213 792 C CA -0.633 58.158 59.018 -0.379 0.000 2.011 792 C CB 0.076 27.311 27.740 -0.842 0.000 2.306 792 C HN 0.867 nan 8.230 nan 0.000 0.527 793 F N 0.077 119.712 119.950 -0.524 0.000 2.686 793 F HA 0.842 5.369 4.527 -0.001 0.000 0.311 793 F C -0.860 174.678 175.800 -0.437 0.000 1.128 793 F CA -0.690 57.071 58.000 -0.398 0.000 0.946 793 F CB 0.966 39.730 39.000 -0.392 0.000 1.336 793 F HN 0.866 nan 8.300 nan 0.000 0.457 794 N N -1.092 117.420 118.700 -0.312 0.000 3.522 794 N HA 0.196 4.935 4.740 -0.001 0.000 0.328 794 N C 0.115 175.320 175.510 -0.507 0.000 1.623 794 N CA -0.238 52.312 53.050 -0.835 0.000 0.812 794 N CB 0.331 38.416 38.487 -0.668 0.000 2.008 794 N HN 0.815 nan 8.380 nan 0.000 0.601 795 E N -0.659 119.208 120.200 -0.556 0.000 2.118 795 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 795 E C 1.528 178.101 176.600 -0.045 0.000 0.992 795 E CA 1.741 58.085 56.400 -0.094 0.000 0.804 795 E CB -0.780 28.939 29.700 0.032 0.000 0.741 795 E HN 0.673 nan 8.360 nan 0.000 0.458 796 G N -0.291 108.463 108.800 -0.078 0.000 2.421 796 G HA2 0.196 4.155 3.960 -0.001 0.000 0.217 796 G HA3 0.196 4.155 3.960 -0.001 0.000 0.217 796 G C 0.697 175.585 174.900 -0.020 0.000 1.143 796 G CA 0.654 45.731 45.100 -0.038 0.000 0.784 796 G HN 0.625 nan 8.290 nan 0.000 0.541 797 G N -1.033 107.757 108.800 -0.017 0.000 2.373 797 G HA2 0.334 4.294 3.960 -0.001 0.000 0.250 797 G HA3 0.334 4.294 3.960 -0.001 0.000 0.250 797 G C -1.847 173.076 174.900 0.038 0.000 1.304 797 G CA -0.717 44.393 45.100 0.016 0.000 0.948 797 G HN 0.222 nan 8.290 nan 0.000 0.474 798 E N 0.261 120.474 120.200 0.022 0.000 2.202 798 E HA 0.616 4.966 4.350 -0.001 0.000 0.272 798 E C 0.649 177.206 176.600 -0.071 0.000 0.951 798 E CA -0.137 56.272 56.400 0.015 0.000 0.813 798 E CB 1.747 31.461 29.700 0.024 0.000 1.151 798 E HN 0.774 nan 8.360 nan 0.000 0.398 799 S N 1.214 116.863 115.700 -0.086 0.000 2.626 799 S HA 0.179 4.649 4.470 -0.001 0.000 0.257 799 S C 0.273 174.760 174.600 -0.187 0.000 1.288 799 S CA -0.791 57.355 58.200 -0.090 0.000 0.980 799 S CB 0.364 63.540 63.200 -0.041 0.000 0.975 799 S HN 0.441 nan 8.310 nan 0.000 0.577 800 E N -0.167 119.961 120.200 -0.120 0.000 2.422 800 E HA 0.144 4.494 4.350 -0.001 0.000 0.260 800 E C -0.658 175.842 176.600 -0.168 0.000 1.108 800 E CA 0.129 56.444 56.400 -0.142 0.000 0.943 800 E CB 0.186 29.882 29.700 -0.008 0.000 0.961 800 E HN 0.511 nan 8.360 nan 0.000 0.443 801 F N 1.041 120.977 119.950 -0.023 0.000 2.496 801 F HA -0.024 4.502 4.527 -0.001 0.000 0.344 801 F C 1.544 177.353 175.800 0.015 0.000 1.155 801 F CA -0.286 57.687 58.000 -0.044 0.000 1.302 801 F CB 0.601 39.522 39.000 -0.132 0.000 1.159 801 F HN 0.394 nan 8.300 nan 0.000 0.595 802 S N 1.984 117.831 115.700 0.246 0.000 2.633 802 S HA 0.146 4.616 4.470 -0.001 0.000 0.257 802 S C -0.035 174.651 174.600 0.142 0.000 1.265 802 S CA -1.157 57.149 58.200 0.177 0.000 0.980 802 S CB 0.205 63.474 63.200 0.114 0.000 1.017 802 S HN 0.660 nan 8.310 nan 0.000 0.577 803 N N -0.297 118.465 118.700 0.103 0.000 2.344 803 N HA 0.064 4.803 4.740 -0.001 0.000 0.236 803 N C -0.761 174.758 175.510 0.014 0.000 1.279 803 N CA -0.359 52.724 53.050 0.055 0.000 0.882 803 N CB -0.184 38.299 38.487 -0.006 0.000 1.110 803 N HN 0.459 nan 8.380 nan 0.000 0.436 804 V N 1.047 120.972 119.914 0.019 0.000 2.384 804 V HA 0.279 4.398 4.120 -0.001 0.000 0.287 804 V C 0.247 176.357 176.094 0.026 0.000 1.020 804 V CA -0.755 61.559 62.300 0.022 0.000 0.850 804 V CB 1.109 32.944 31.823 0.019 0.000 0.987 804 V HN 0.623 nan 8.190 nan 0.000 0.436 805 M N 5.448 125.068 119.600 0.033 0.000 2.409 805 M HA 0.609 5.089 4.480 -0.001 0.000 0.329 805 M C -0.574 175.755 176.300 0.049 0.000 1.180 805 M CA -0.408 54.906 55.300 0.024 0.000 1.053 805 M CB 1.803 34.407 32.600 0.006 0.000 1.586 805 M HN 0.392 nan 8.290 nan 0.000 0.461 806 I N 1.030 121.619 120.570 0.031 0.000 2.433 806 I HA 0.493 4.663 4.170 -0.001 0.000 0.292 806 I C -0.815 175.317 176.117 0.025 0.000 1.001 806 I CA -0.489 60.833 61.300 0.038 0.000 1.119 806 I CB 2.074 40.085 38.000 0.019 0.000 1.289 806 I HN 0.662 nan 8.210 nan 0.000 0.438 807 C N 5.429 124.761 119.300 0.053 0.000 2.891 807 C HA 0.416 4.876 4.460 -0.001 0.000 0.342 807 C C -0.763 174.281 174.990 0.090 0.000 1.126 807 C CA -0.358 58.682 59.018 0.036 0.000 1.322 807 C CB 1.667 29.406 27.740 -0.002 0.000 1.763 807 C HN 0.886 nan 8.230 nan 0.000 0.491 808 E N 2.095 122.329 120.200 0.055 0.000 2.191 808 E HA 0.536 4.885 4.350 -0.001 0.000 0.274 808 E C 0.213 176.861 176.600 0.080 0.000 0.948 808 E CA -0.181 56.265 56.400 0.077 0.000 0.802 808 E CB 1.706 31.423 29.700 0.028 0.000 1.137 808 E HN 0.827 nan 8.360 nan 0.000 0.397 809 T N 0.797 115.427 114.554 0.126 0.000 2.766 809 T HA 0.205 4.555 4.350 -0.001 0.000 0.295 809 T C 0.381 175.108 174.700 0.045 0.000 1.024 809 T CA -0.610 61.536 62.100 0.076 0.000 1.018 809 T CB 0.708 69.639 68.868 0.104 0.000 1.002 809 T HN 0.291 nan 8.240 nan 0.000 0.532 810 K N 0.420 120.835 120.400 0.026 0.000 2.180 810 K HA 0.509 4.828 4.320 -0.001 0.000 0.251 810 K C 0.520 177.133 176.600 0.022 0.000 1.014 810 K CA -0.587 55.711 56.287 0.019 0.000 0.913 810 K CB 0.392 32.898 32.500 0.011 0.000 1.008 810 K HN 0.821 nan 8.250 nan 0.000 0.490 811 A N 1.821 124.651 122.820 0.017 0.000 2.386 811 A HA 0.116 4.436 4.320 -0.001 0.000 0.248 811 A C 0.145 177.739 177.584 0.016 0.000 1.082 811 A CA -0.220 51.827 52.037 0.016 0.000 0.789 811 A CB 0.317 19.323 19.000 0.011 0.000 1.025 811 A HN 0.802 nan 8.150 nan 0.000 0.490 812 R N 0.712 121.222 120.500 0.017 0.000 2.694 812 R HA 0.260 4.599 4.340 -0.001 0.000 0.268 812 R C -0.305 176.002 176.300 0.012 0.000 1.061 812 R CA 0.410 56.519 56.100 0.016 0.000 1.133 812 R CB 0.336 30.646 30.300 0.017 0.000 1.020 812 R HN 0.786 nan 8.270 nan 0.000 0.475 813 K N 0.000 120.407 120.400 0.011 0.000 2.780 813 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 813 K CA 0.000 56.292 56.287 0.009 0.000 0.838 813 K CB 0.000 32.505 32.500 0.008 0.000 1.064 813 K HN 0.000 nan 8.250 nan 0.000 0.543