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 3lag_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTVAAKSEI QIDNDEVRVT EWRLPPGSAT GHHTHGXDYV VVPXADGEXT DATA SEQUENCE IVAPDGTRSL AQLKTGRSYA RKAGVQHDVR NESTAEIVFL EIELKA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 0 G C 0.000 174.908 174.900 0.013 0.000 0.946 0 G CA 0.000 45.108 45.100 0.013 0.000 0.502 3 V N 2.531 122.457 119.914 0.021 0.000 2.530 3 V HA 0.653 4.767 4.120 -0.009 0.000 0.282 3 V C 0.891 177.003 176.094 0.030 0.000 1.048 3 V CA -0.475 61.838 62.300 0.022 0.000 0.997 3 V CB 1.134 32.970 31.823 0.020 0.000 0.987 3 V HN 1.118 nan 8.190 nan 0.000 0.477 4 A N 4.476 127.315 122.820 0.032 0.000 2.363 4 A HA 0.738 5.053 4.320 -0.009 0.000 0.270 4 A C 0.597 178.219 177.584 0.063 0.000 1.121 4 A CA -0.016 52.048 52.037 0.046 0.000 0.800 4 A CB 0.431 19.455 19.000 0.040 0.000 1.052 4 A HN 1.314 nan 8.150 nan 0.000 0.493 5 A N 2.698 125.578 122.820 0.100 0.000 2.462 5 A HA 0.430 4.745 4.320 -0.009 0.000 0.243 5 A C 0.402 178.084 177.584 0.163 0.000 1.076 5 A CA 0.088 52.223 52.037 0.164 0.000 0.773 5 A CB 0.053 19.196 19.000 0.238 0.000 1.010 5 A HN 0.766 nan 8.150 nan 0.000 0.493 6 K N 1.133 121.595 120.400 0.103 0.000 2.138 6 K HA 0.540 4.855 4.320 -0.009 0.000 0.263 6 K C -0.435 176.039 176.600 -0.211 0.000 0.965 6 K CA -0.263 56.004 56.287 -0.035 0.000 0.868 6 K CB 1.641 34.109 32.500 -0.054 0.000 1.083 6 K HN 0.817 nan 8.250 nan 0.000 0.443 7 S N 0.984 116.433 115.700 -0.418 0.000 2.536 7 S HA 0.362 4.826 4.470 -0.009 0.000 0.287 7 S C -1.052 173.242 174.600 -0.511 0.000 1.101 7 S CA -0.922 56.786 58.200 -0.819 0.000 0.950 7 S CB 2.197 64.551 63.200 -1.409 0.000 1.056 7 S HN 0.655 nan 8.310 nan 0.000 0.481 8 E N 2.514 122.419 120.200 -0.492 0.000 2.244 8 E HA 0.372 4.716 4.350 -0.009 0.000 0.260 8 E C -1.274 175.150 176.600 -0.294 0.000 0.884 8 E CA -0.685 55.530 56.400 -0.309 0.000 0.777 8 E CB 1.146 30.716 29.700 -0.218 0.000 1.197 8 E HN 0.773 nan 8.360 nan 0.000 0.416 9 I N 5.023 125.455 120.570 -0.230 0.000 2.421 9 I HA 0.006 4.171 4.170 -0.009 0.000 0.291 9 I C 1.411 177.459 176.117 -0.116 0.000 1.089 9 I CA 0.256 61.455 61.300 -0.168 0.000 1.354 9 I CB 0.897 38.820 38.000 -0.128 0.000 1.413 9 I HN 0.586 nan 8.210 nan 0.000 0.513 10 Q N 5.771 125.512 119.800 -0.098 0.000 2.250 10 Q HA 0.264 4.598 4.340 -0.009 0.000 0.200 10 Q C 0.042 176.015 176.000 -0.044 0.000 0.941 10 Q CA 0.890 56.652 55.803 -0.068 0.000 0.872 10 Q CB 0.678 29.381 28.738 -0.059 0.000 0.965 10 Q HN 0.602 nan 8.270 nan 0.000 0.480 11 I N -0.085 120.464 120.570 -0.035 0.000 2.722 11 I HA 0.253 4.418 4.170 -0.009 0.000 0.295 11 I C -1.446 174.663 176.117 -0.015 0.000 1.161 11 I CA -0.722 60.567 61.300 -0.019 0.000 1.032 11 I CB 2.494 40.489 38.000 -0.007 0.000 1.244 11 I HN -0.192 nan 8.210 nan 0.000 0.421 12 D N 4.219 124.612 120.400 -0.011 0.000 2.823 12 D HA 0.210 4.844 4.640 -0.009 0.000 0.255 12 D C -0.950 175.350 176.300 -0.000 0.000 1.257 12 D CA -0.313 53.684 54.000 -0.004 0.000 0.803 12 D CB 0.545 41.338 40.800 -0.012 0.000 1.384 12 D HN 0.614 nan 8.370 nan 0.000 0.541 13 N N -0.015 118.688 118.700 0.005 0.000 2.992 13 N HA 0.217 4.952 4.740 -0.009 0.000 0.338 13 N C 0.891 176.407 175.510 0.011 0.000 1.376 13 N CA -0.362 52.691 53.050 0.006 0.000 0.778 13 N CB 0.056 38.546 38.487 0.005 0.000 1.232 13 N HN -0.039 nan 8.380 nan 0.000 0.581 14 D N -1.498 118.908 120.400 0.010 0.000 2.348 14 D HA -0.078 4.557 4.640 -0.009 0.000 0.216 14 D C 0.379 176.689 176.300 0.017 0.000 0.970 14 D CA 0.952 54.960 54.000 0.013 0.000 0.889 14 D CB 0.058 40.865 40.800 0.011 0.000 0.912 14 D HN 0.504 nan 8.370 nan 0.000 0.524 15 E N 0.075 120.287 120.200 0.019 0.000 2.290 15 E HA 0.138 4.483 4.350 -0.009 0.000 0.199 15 E C 1.001 177.619 176.600 0.031 0.000 0.912 15 E CA 0.431 56.845 56.400 0.023 0.000 0.924 15 E CB 1.399 31.111 29.700 0.020 0.000 0.901 15 E HN 0.343 nan 8.360 nan 0.000 0.487 16 V N -1.361 118.572 119.914 0.031 0.000 3.147 16 V HA 0.601 4.715 4.120 -0.009 0.000 0.306 16 V C -0.844 175.272 176.094 0.036 0.000 1.209 16 V CA -1.283 61.042 62.300 0.041 0.000 1.023 16 V CB 2.802 34.650 31.823 0.041 0.000 1.059 16 V HN 0.020 nan 8.190 nan 0.000 0.435 17 R N 1.819 122.349 120.500 0.049 0.000 2.360 17 R HA 0.777 5.111 4.340 -0.009 0.000 0.318 17 R C -1.781 174.548 176.300 0.048 0.000 0.950 17 R CA -0.448 55.675 56.100 0.038 0.000 0.837 17 R CB 1.863 32.188 30.300 0.041 0.000 1.165 17 R HN 0.784 nan 8.270 nan 0.000 0.458 18 V N 4.249 124.177 119.914 0.022 0.000 2.347 18 V HA 0.355 4.470 4.120 -0.009 0.000 0.280 18 V C -0.234 175.843 176.094 -0.028 0.000 1.021 18 V CA -0.420 61.894 62.300 0.023 0.000 0.847 18 V CB 1.689 33.520 31.823 0.013 0.000 0.990 18 V HN 0.784 nan 8.190 nan 0.000 0.444 19 T N 4.437 118.974 114.554 -0.027 0.000 2.792 19 T HA 0.323 4.667 4.350 -0.009 0.000 0.280 19 T C -0.309 174.241 174.700 -0.251 0.000 0.990 19 T CA -0.431 61.546 62.100 -0.205 0.000 0.960 19 T CB 1.517 70.220 68.868 -0.275 0.000 0.939 19 T HN 0.790 nan 8.240 nan 0.000 0.439 20 E N 2.842 122.840 120.200 -0.337 0.000 2.194 20 E HA 0.185 4.530 4.350 -0.009 0.000 0.284 20 E C -1.171 175.110 176.600 -0.532 0.000 1.035 20 E CA -0.625 55.593 56.400 -0.303 0.000 0.836 20 E CB 0.674 30.252 29.700 -0.204 0.000 1.070 20 E HN 0.560 nan 8.360 nan 0.000 0.401 21 W N 4.101 125.119 121.300 -0.470 0.000 2.478 21 W HA 0.401 5.059 4.660 -0.004 0.000 0.318 21 W C 0.044 176.273 176.519 -0.483 0.000 1.062 21 W CA -0.773 56.215 57.345 -0.595 0.000 1.210 21 W CB 1.369 30.138 29.460 -1.151 0.000 1.325 21 W HN 0.303 nan 8.180 nan 0.000 0.496 22 R N 3.358 123.830 120.500 -0.045 0.000 2.476 22 R HA 0.498 4.833 4.340 -0.009 0.000 0.305 22 R C -1.465 174.868 176.300 0.054 0.000 0.965 22 R CA -1.141 54.952 56.100 -0.013 0.000 0.867 22 R CB 1.371 31.651 30.300 -0.033 0.000 1.176 22 R HN 0.277 nan 8.270 nan 0.000 0.447 23 L N 5.374 126.642 121.223 0.075 0.000 2.295 23 L HA 0.407 4.742 4.340 -0.009 0.000 0.281 23 L C -2.273 174.635 176.870 0.062 0.000 1.018 23 L CA -1.982 52.910 54.840 0.086 0.000 0.841 23 L CB 1.305 43.432 42.059 0.113 0.000 1.218 23 L HN 0.337 nan 8.230 nan 0.000 0.424 24 P HA 0.095 nan 4.420 nan 0.000 0.269 24 P C -2.495 174.826 177.300 0.034 0.000 1.217 24 P CA -1.038 62.082 63.100 0.034 0.000 0.783 24 P CB -0.153 31.562 31.700 0.026 0.000 0.898 25 P HA -0.004 nan 4.420 nan 0.000 0.262 25 P C 0.993 178.306 177.300 0.022 0.000 1.182 25 P CA 1.677 64.792 63.100 0.025 0.000 0.761 25 P CB -0.106 31.606 31.700 0.020 0.000 0.795 26 G N 1.739 110.551 108.800 0.020 0.000 2.217 26 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.246 26 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.246 26 G C 0.441 175.351 174.900 0.018 0.000 0.990 26 G CA 0.297 45.407 45.100 0.016 0.000 0.627 26 G HN 0.785 nan 8.290 nan 0.000 0.522 27 S N -0.121 115.594 115.700 0.024 0.000 2.645 27 S HA 0.873 5.338 4.470 -0.009 0.000 0.266 27 S C 0.140 174.753 174.600 0.020 0.000 1.258 27 S CA 0.693 58.909 58.200 0.027 0.000 0.990 27 S CB 2.205 65.428 63.200 0.039 0.000 0.967 27 S HN 2.085 nan 8.310 nan 0.000 0.556 28 A N 0.365 123.198 122.820 0.020 0.000 2.520 28 A HA 0.627 4.942 4.320 -0.009 0.000 0.298 28 A C 0.734 178.321 177.584 0.005 0.000 1.051 28 A CA -0.243 51.794 52.037 0.001 0.000 0.690 28 A CB 0.778 19.774 19.000 -0.006 0.000 1.281 28 A HN 1.186 nan 8.150 nan 0.000 0.402 29 T N -0.668 113.867 114.554 -0.031 0.000 2.951 29 T HA 0.417 4.762 4.350 -0.009 0.000 0.268 29 T C 1.265 175.974 174.700 0.016 0.000 1.073 29 T CA 1.230 63.294 62.100 -0.059 0.000 1.134 29 T CB -0.667 68.081 68.868 -0.201 0.000 0.884 29 T HN 2.721 nan 8.240 nan 0.000 0.479 30 G N 1.078 109.894 108.800 0.026 0.000 2.731 30 G HA2 -0.157 3.798 3.960 -0.009 0.000 0.686 30 G HA3 -0.157 3.798 3.960 -0.009 0.000 0.686 30 G C -0.671 174.305 174.900 0.126 0.000 1.395 30 G CA -0.596 44.545 45.100 0.069 0.000 0.870 30 G HN 0.662 nan 8.290 nan 0.000 0.591 31 H N 2.103 121.233 119.070 0.101 0.000 3.001 31 H HA 0.211 4.762 4.556 -0.009 0.000 0.334 31 H C 1.106 176.516 175.328 0.137 0.000 1.034 31 H CA 1.624 57.716 56.048 0.073 0.000 1.420 31 H CB 0.338 30.118 29.762 0.030 0.000 1.405 31 H HN 0.822 nan 8.280 nan 0.000 0.593 32 H N -0.081 119.079 119.070 0.150 0.000 3.017 32 H HA 0.365 4.916 4.556 -0.008 0.000 0.346 32 H C -1.228 174.113 175.328 0.022 0.000 1.286 32 H CA -0.930 55.147 56.048 0.048 0.000 1.120 32 H CB 1.041 30.775 29.762 -0.047 0.000 1.860 32 H HN 0.344 nan 8.280 nan 0.000 0.542 33 T N 1.656 116.225 114.554 0.024 0.000 2.829 33 T HA 0.233 4.578 4.350 -0.009 0.000 0.280 33 T C -0.425 174.232 174.700 -0.073 0.000 0.999 33 T CA -0.633 61.450 62.100 -0.027 0.000 0.983 33 T CB 0.763 69.640 68.868 0.015 0.000 0.968 33 T HN 0.427 nan 8.240 nan 0.000 0.446 34 H N 1.600 120.684 119.070 0.024 0.000 2.604 34 H HA 0.437 4.988 4.556 -0.009 0.000 0.306 34 H C 0.694 176.064 175.328 0.071 0.000 1.075 34 H CA -0.107 55.974 56.048 0.055 0.000 1.357 34 H CB 1.252 31.060 29.762 0.077 0.000 1.426 34 H HN 0.811 nan 8.280 nan 0.000 0.470 38 Y N -2.150 118.148 120.300 -0.003 0.000 2.609 38 Y HA 0.791 5.336 4.550 -0.008 0.000 0.336 38 Y C -1.724 174.151 175.900 -0.043 0.000 1.129 38 Y CA -1.140 56.959 58.100 -0.001 0.000 1.040 38 Y CB 0.952 39.425 38.460 0.021 0.000 1.310 38 Y HN 0.158 nan 8.280 nan 0.000 0.460 39 V N 2.646 122.618 119.914 0.098 0.000 2.555 39 V HA 0.586 4.701 4.120 -0.009 0.000 0.302 39 V C -0.687 175.398 176.094 -0.015 0.000 1.038 39 V CA -0.908 61.362 62.300 -0.049 0.000 0.887 39 V CB 1.678 33.488 31.823 -0.021 0.000 0.991 39 V HN 0.720 nan 8.190 nan 0.000 0.434 40 V N 5.101 124.832 119.914 -0.305 0.000 2.435 40 V HA 0.465 4.580 4.120 -0.009 0.000 0.290 40 V C -0.276 175.659 176.094 -0.265 0.000 1.030 40 V CA -0.527 61.571 62.300 -0.338 0.000 0.881 40 V CB 1.897 33.159 31.823 -0.935 0.000 0.983 40 V HN 0.603 nan 8.190 nan 0.000 0.445 41 V N 7.685 127.592 119.914 -0.012 0.000 2.304 41 V HA 0.345 4.459 4.120 -0.009 0.000 0.278 41 V C -2.226 173.947 176.094 0.133 0.000 1.018 41 V CA -1.660 60.664 62.300 0.040 0.000 0.814 41 V CB 1.392 33.250 31.823 0.058 0.000 1.021 41 V HN 0.725 nan 8.190 nan 0.000 0.440 45 D N 0.417 120.855 120.400 0.064 0.000 2.350 45 D HA 0.585 5.219 4.640 -0.009 0.000 0.249 45 D C 0.610 176.944 176.300 0.055 0.000 1.119 45 D CA 1.528 55.561 54.000 0.055 0.000 0.886 45 D CB 1.586 42.409 40.800 0.040 0.000 1.195 45 D HN 1.197 nan 8.370 nan 0.000 0.437 46 G N 0.386 109.217 108.800 0.051 0.000 2.428 46 G HA2 0.415 4.369 3.960 -0.009 0.000 0.304 46 G HA3 0.415 4.369 3.960 -0.009 0.000 0.304 46 G C -1.444 173.474 174.900 0.030 0.000 1.303 46 G CA -0.621 44.507 45.100 0.046 0.000 0.825 46 G HN 0.421 nan 8.290 nan 0.000 0.484 50 I N 2.838 123.361 120.570 -0.078 0.000 2.355 50 I HA 0.519 4.683 4.170 -0.009 0.000 0.288 50 I C -0.232 175.851 176.117 -0.056 0.000 0.999 50 I CA -1.100 60.143 61.300 -0.094 0.000 1.163 50 I CB 1.662 39.626 38.000 -0.059 0.000 1.316 50 I HN 0.290 nan 8.210 nan 0.000 0.454 51 V N 5.923 125.787 119.914 -0.084 0.000 2.370 51 V HA 0.538 4.652 4.120 -0.009 0.000 0.279 51 V C 0.692 176.822 176.094 0.060 0.000 1.029 51 V CA -0.524 61.760 62.300 -0.025 0.000 0.870 51 V CB 1.297 33.092 31.823 -0.046 0.000 0.984 51 V HN 0.853 nan 8.190 nan 0.000 0.451 52 A N 6.691 129.580 122.820 0.114 0.000 2.287 52 A HA 0.610 4.925 4.320 -0.009 0.000 0.273 52 A C -1.362 176.365 177.584 0.238 0.000 1.091 52 A CA -1.330 50.801 52.037 0.157 0.000 0.817 52 A CB 0.089 19.136 19.000 0.078 0.000 1.069 52 A HN 0.667 nan 8.150 nan 0.000 0.492 53 P HA -0.166 nan 4.420 nan 0.000 0.218 53 P C 0.442 177.722 177.300 -0.034 0.000 1.146 53 P CA 1.749 64.837 63.100 -0.021 0.000 0.813 53 P CB 0.023 31.701 31.700 -0.036 0.000 0.778 54 D N -2.223 118.185 120.400 0.013 0.000 2.340 54 D HA 0.076 4.711 4.640 -0.009 0.000 0.220 54 D C 1.449 177.762 176.300 0.021 0.000 1.039 54 D CA 0.603 54.606 54.000 0.005 0.000 0.866 54 D CB -0.852 39.952 40.800 0.006 0.000 0.913 54 D HN 0.226 nan 8.370 nan 0.000 0.523 55 G N 0.278 109.109 108.800 0.052 0.000 2.225 55 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.254 55 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.254 55 G C 0.579 175.507 174.900 0.045 0.000 0.988 55 G CA 0.536 45.672 45.100 0.060 0.000 0.625 55 G HN 0.786 nan 8.290 nan 0.000 0.527 56 T N -0.697 113.879 114.554 0.036 0.000 2.900 56 T HA 0.610 4.955 4.350 -0.009 0.000 0.307 56 T C 0.284 174.998 174.700 0.023 0.000 1.065 56 T CA 0.047 62.161 62.100 0.023 0.000 1.105 56 T CB 1.522 70.400 68.868 0.016 0.000 0.979 56 T HN 0.562 nan 8.240 nan 0.000 0.544 57 R N 1.038 121.544 120.500 0.010 0.000 2.686 57 R HA 0.666 5.000 4.340 -0.009 0.000 0.286 57 R C -1.011 175.284 176.300 -0.008 0.000 0.969 57 R CA -0.863 55.238 56.100 0.001 0.000 0.898 57 R CB 2.517 32.816 30.300 -0.002 0.000 1.183 57 R HN 0.700 nan 8.270 nan 0.000 0.456 58 S N 1.764 117.454 115.700 -0.017 0.000 2.569 58 S HA 0.550 5.015 4.470 -0.009 0.000 0.280 58 S C -0.753 173.826 174.600 -0.035 0.000 1.111 58 S CA -0.780 57.405 58.200 -0.025 0.000 0.887 58 S CB 1.719 64.903 63.200 -0.028 0.000 1.095 58 S HN 0.315 nan 8.310 nan 0.000 0.476 59 L N 1.933 123.134 121.223 -0.036 0.000 2.322 59 L HA 0.837 5.171 4.340 -0.009 0.000 0.279 59 L C -0.068 176.768 176.870 -0.056 0.000 1.036 59 L CA -0.669 54.147 54.840 -0.041 0.000 0.807 59 L CB 1.395 43.437 42.059 -0.030 0.000 1.226 59 L HN 0.734 nan 8.230 nan 0.000 0.433 60 A N 2.606 125.386 122.820 -0.067 0.000 2.356 60 A HA 0.621 4.936 4.320 -0.009 0.000 0.310 60 A C -0.924 176.616 177.584 -0.074 0.000 1.075 60 A CA -0.726 51.255 52.037 -0.093 0.000 0.746 60 A CB 1.412 20.329 19.000 -0.138 0.000 1.221 60 A HN 0.577 nan 8.150 nan 0.000 0.443 61 Q N 1.624 121.383 119.800 -0.069 0.000 2.286 61 Q HA 0.418 4.753 4.340 -0.009 0.000 0.257 61 Q C -0.795 175.187 176.000 -0.030 0.000 0.941 61 Q CA 0.230 56.010 55.803 -0.038 0.000 0.912 61 Q CB 1.275 29.995 28.738 -0.031 0.000 1.192 61 Q HN 0.652 nan 8.270 nan 0.000 0.410 62 L N 2.273 123.502 121.223 0.009 0.000 2.307 62 L HA 0.468 4.802 4.340 -0.009 0.000 0.284 62 L C 0.041 176.945 176.870 0.056 0.000 1.023 62 L CA -0.884 53.987 54.840 0.052 0.000 0.810 62 L CB 1.206 43.312 42.059 0.078 0.000 1.231 62 L HN 0.311 nan 8.230 nan 0.000 0.423 63 K N 1.629 122.070 120.400 0.068 0.000 2.376 63 K HA 0.344 4.658 4.320 -0.009 0.000 0.257 63 K C -0.608 176.035 176.600 0.071 0.000 0.939 63 K CA -0.434 55.888 56.287 0.058 0.000 0.809 63 K CB 1.555 34.080 32.500 0.042 0.000 1.121 63 K HN 0.478 nan 8.250 nan 0.000 0.425 64 T N 2.930 117.523 114.554 0.064 0.000 2.849 64 T HA 0.221 4.565 4.350 -0.009 0.000 0.289 64 T C 1.119 175.854 174.700 0.059 0.000 1.010 64 T CA 1.673 63.812 62.100 0.066 0.000 1.161 64 T CB -0.039 68.861 68.868 0.053 0.000 0.989 64 T HN 0.859 nan 8.240 nan 0.000 0.523 65 G N 2.878 111.716 108.800 0.063 0.000 2.179 65 G HA2 -0.281 3.674 3.960 -0.009 0.000 0.260 65 G HA3 -0.281 3.674 3.960 -0.009 0.000 0.260 65 G C 0.292 175.223 174.900 0.052 0.000 0.977 65 G CA 0.170 45.300 45.100 0.051 0.000 0.641 65 G HN 0.776 nan 8.290 nan 0.000 0.533 66 R N 1.592 122.133 120.500 0.068 0.000 2.369 66 R HA 0.570 4.905 4.340 -0.009 0.000 0.310 66 R C 0.847 177.213 176.300 0.109 0.000 1.141 66 R CA -0.035 56.111 56.100 0.077 0.000 1.116 66 R CB -0.155 30.191 30.300 0.076 0.000 1.135 66 R HN 0.535 nan 8.270 nan 0.000 0.529 67 S N 3.256 118.998 115.700 0.071 0.000 2.614 67 S HA 0.501 4.966 4.470 -0.009 0.000 0.265 67 S C -0.391 174.273 174.600 0.108 0.000 1.303 67 S CA -0.374 57.843 58.200 0.028 0.000 1.000 67 S CB 0.541 63.733 63.200 -0.013 0.000 0.935 67 S HN 0.552 nan 8.310 nan 0.000 0.551 68 Y N -2.053 118.232 120.300 -0.025 0.000 2.597 68 Y HA 0.825 5.370 4.550 -0.008 0.000 0.340 68 Y C -0.720 175.120 175.900 -0.099 0.000 1.097 68 Y CA -1.415 56.648 58.100 -0.061 0.000 1.037 68 Y CB 0.831 39.247 38.460 -0.074 0.000 1.305 68 Y HN 0.899 nan 8.280 nan 0.000 0.463 69 A N 2.745 125.588 122.820 0.038 0.000 2.355 69 A HA 0.973 5.288 4.320 -0.009 0.000 0.324 69 A C -0.812 176.657 177.584 -0.192 0.000 1.117 69 A CA -1.005 50.956 52.037 -0.126 0.000 0.785 69 A CB 1.343 20.292 19.000 -0.086 0.000 1.254 69 A HN 0.685 nan 8.150 nan 0.000 0.453 70 R N 0.943 121.160 120.500 -0.472 0.000 2.808 70 R HA 0.521 4.856 4.340 -0.009 0.000 0.272 70 R C -1.125 174.910 176.300 -0.442 0.000 0.995 70 R CA -0.836 54.915 56.100 -0.581 0.000 0.917 70 R CB 1.804 31.377 30.300 -1.211 0.000 1.217 70 R HN 0.700 nan 8.270 nan 0.000 0.471 71 K N 0.659 120.916 120.400 -0.237 0.000 2.156 71 K HA 0.521 4.835 4.320 -0.009 0.000 0.250 71 K C -0.245 176.370 176.600 0.025 0.000 0.955 71 K CA -0.761 55.477 56.287 -0.081 0.000 0.855 71 K CB 1.971 34.443 32.500 -0.047 0.000 1.101 71 K HN 0.755 nan 8.250 nan 0.000 0.434 72 A N 0.280 123.152 122.820 0.087 0.000 2.587 72 A HA 0.339 4.654 4.320 -0.009 0.000 0.233 72 A C 1.199 178.840 177.584 0.094 0.000 1.049 72 A CA 1.451 53.569 52.037 0.136 0.000 0.754 72 A CB -0.637 18.427 19.000 0.107 0.000 0.977 72 A HN 0.943 nan 8.150 nan 0.000 0.509 73 G N 0.678 109.547 108.800 0.115 0.000 2.253 73 G HA2 -0.132 3.822 3.960 -0.009 0.000 0.209 73 G HA3 -0.132 3.822 3.960 -0.009 0.000 0.209 73 G C 0.267 175.194 174.900 0.045 0.000 0.997 73 G CA -0.103 45.036 45.100 0.065 0.000 0.640 73 G HN 1.477 nan 8.290 nan 0.000 0.496 74 V N 1.772 121.720 119.914 0.057 0.000 2.617 74 V HA 0.311 4.425 4.120 -0.009 0.000 0.304 74 V C 0.551 176.594 176.094 -0.085 0.000 1.040 74 V CA 0.969 63.244 62.300 -0.042 0.000 1.149 74 V CB 1.150 32.909 31.823 -0.106 0.000 0.914 74 V HN 0.495 nan 8.190 nan 0.000 0.487 75 Q N 5.042 124.763 119.800 -0.132 0.000 2.310 75 Q HA 0.612 4.947 4.340 -0.009 0.000 0.270 75 Q C -0.628 175.357 176.000 -0.026 0.000 1.025 75 Q CA -0.553 55.193 55.803 -0.096 0.000 0.772 75 Q CB 2.189 30.925 28.738 -0.004 0.000 1.253 75 Q HN 1.066 nan 8.270 nan 0.000 0.450 76 H N -0.904 118.089 119.070 -0.129 0.000 3.003 76 H HA 0.457 5.007 4.556 -0.010 0.000 0.327 76 H C -1.721 173.344 175.328 -0.437 0.000 1.353 76 H CA -1.147 54.797 56.048 -0.172 0.000 1.142 76 H CB 1.832 31.513 29.762 -0.136 0.000 1.864 76 H HN 0.421 nan 8.280 nan 0.000 0.529 77 D N 1.435 121.531 120.400 -0.506 0.000 2.308 77 D HA 0.333 4.968 4.640 -0.009 0.000 0.242 77 D C -0.981 175.093 176.300 -0.377 0.000 1.059 77 D CA -0.526 53.145 54.000 -0.548 0.000 0.830 77 D CB 2.258 42.533 40.800 -0.874 0.000 1.161 77 D HN 0.428 nan 8.370 nan 0.000 0.494 78 V N 5.386 125.122 119.914 -0.297 0.000 2.370 78 V HA 0.519 4.633 4.120 -0.009 0.000 0.283 78 V C 0.353 176.373 176.094 -0.123 0.000 1.023 78 V CA -0.571 61.578 62.300 -0.252 0.000 0.857 78 V CB 1.181 32.829 31.823 -0.292 0.000 0.985 78 V HN 0.448 nan 8.190 nan 0.000 0.443 79 R N 3.140 123.586 120.500 -0.090 0.000 2.803 79 R HA 0.490 4.825 4.340 -0.009 0.000 0.276 79 R C -0.749 175.543 176.300 -0.013 0.000 0.978 79 R CA -0.941 55.133 56.100 -0.042 0.000 0.939 79 R CB 1.744 32.017 30.300 -0.044 0.000 1.179 79 R HN 0.570 nan 8.270 nan 0.000 0.472 80 N N 1.714 120.419 118.700 0.009 0.000 2.546 80 N HA 0.061 4.796 4.740 -0.009 0.000 0.238 80 N C -0.449 175.069 175.510 0.014 0.000 0.984 80 N CA -0.125 52.938 53.050 0.022 0.000 0.935 80 N CB 1.010 39.523 38.487 0.043 0.000 1.122 80 N HN 0.500 nan 8.380 nan 0.000 0.510 81 E N 0.344 120.549 120.200 0.007 0.000 2.465 81 E HA 0.051 4.395 4.350 -0.009 0.000 0.195 81 E C 0.361 176.966 176.600 0.009 0.000 1.028 81 E CA -0.017 56.387 56.400 0.006 0.000 0.899 81 E CB 0.088 29.788 29.700 -0.000 0.000 1.032 81 E HN 0.635 nan 8.360 nan 0.000 0.468 82 S N 0.218 115.926 115.700 0.014 0.000 2.713 82 S HA 0.219 4.683 4.470 -0.009 0.000 0.277 82 S C 1.278 175.888 174.600 0.018 0.000 1.168 82 S CA 0.004 58.213 58.200 0.015 0.000 0.994 82 S CB 1.383 64.595 63.200 0.020 0.000 1.054 82 S HN 0.054 nan 8.310 nan 0.000 0.555 83 T N -2.340 112.224 114.554 0.017 0.000 3.107 83 T HA 0.467 4.812 4.350 -0.009 0.000 0.249 83 T C 0.431 175.144 174.700 0.021 0.000 1.096 83 T CA 0.114 62.224 62.100 0.017 0.000 1.012 83 T CB -0.447 68.429 68.868 0.014 0.000 0.977 83 T HN 0.985 nan 8.240 nan 0.000 0.527 84 A N 0.961 123.797 122.820 0.026 0.000 2.350 84 A HA 0.607 4.922 4.320 -0.009 0.000 0.324 84 A C -0.122 177.486 177.584 0.040 0.000 1.118 84 A CA -0.857 51.199 52.037 0.031 0.000 0.783 84 A CB 1.000 20.020 19.000 0.033 0.000 1.236 84 A HN 0.460 nan 8.150 nan 0.000 0.457 85 E N 1.814 122.038 120.200 0.039 0.000 2.465 85 E HA 0.167 4.512 4.350 -0.009 0.000 0.260 85 E C -0.851 175.791 176.600 0.070 0.000 0.980 85 E CA 0.219 56.648 56.400 0.048 0.000 0.927 85 E CB 0.281 30.004 29.700 0.037 0.000 0.934 85 E HN 0.510 nan 8.360 nan 0.000 0.459 86 I N 4.717 125.344 120.570 0.096 0.000 2.353 86 I HA 0.208 4.372 4.170 -0.009 0.000 0.293 86 I C -0.685 175.531 176.117 0.166 0.000 0.992 86 I CA -0.746 60.647 61.300 0.155 0.000 1.268 86 I CB 1.555 39.674 38.000 0.199 0.000 1.387 86 I HN 0.274 nan 8.210 nan 0.000 0.478 87 V N 7.387 127.420 119.914 0.198 0.000 2.623 87 V HA 0.550 4.664 4.120 -0.009 0.000 0.304 87 V C -0.763 175.489 176.094 0.263 0.000 1.054 87 V CA -0.659 61.718 62.300 0.128 0.000 0.882 87 V CB 1.491 33.355 31.823 0.069 0.000 1.002 87 V HN 0.623 nan 8.190 nan 0.000 0.424 88 F N 2.635 122.666 119.950 0.136 0.000 2.654 88 F HA 0.819 5.341 4.527 -0.007 0.000 0.308 88 F C -1.500 174.396 175.800 0.159 0.000 1.108 88 F CA -1.309 56.767 58.000 0.126 0.000 0.957 88 F CB 1.465 40.536 39.000 0.118 0.000 1.309 88 F HN 0.255 nan 8.300 nan 0.000 0.446 89 L N 1.906 123.299 121.223 0.283 0.000 2.307 89 L HA 0.521 4.855 4.340 -0.009 0.000 0.282 89 L C -0.490 176.596 176.870 0.359 0.000 1.051 89 L CA -0.499 54.467 54.840 0.211 0.000 0.804 89 L CB 1.725 43.853 42.059 0.116 0.000 1.197 89 L HN 0.774 nan 8.230 nan 0.000 0.431 90 E N 3.365 123.789 120.200 0.373 0.000 2.165 90 E HA 0.469 4.813 4.350 -0.009 0.000 0.266 90 E C -1.161 175.584 176.600 0.242 0.000 0.889 90 E CA -0.511 56.118 56.400 0.381 0.000 0.756 90 E CB 1.396 31.406 29.700 0.518 0.000 1.131 90 E HN 0.440 nan 8.360 nan 0.000 0.411 91 I N 4.417 125.111 120.570 0.206 0.000 2.371 91 I HA 0.197 4.362 4.170 -0.009 0.000 0.282 91 I C -0.181 176.045 176.117 0.181 0.000 1.031 91 I CA -0.399 60.990 61.300 0.149 0.000 1.180 91 I CB 1.202 39.261 38.000 0.100 0.000 1.336 91 I HN 0.405 nan 8.210 nan 0.000 0.467 92 E N 6.538 126.840 120.200 0.170 0.000 2.283 92 E HA 0.398 4.742 4.350 -0.009 0.000 0.278 92 E C -0.840 175.837 176.600 0.129 0.000 1.027 92 E CA -0.560 55.950 56.400 0.184 0.000 0.843 92 E CB 1.575 31.373 29.700 0.163 0.000 1.062 92 E HN 0.474 nan 8.360 nan 0.000 0.401 93 L N 4.199 125.499 121.223 0.128 0.000 2.264 93 L HA 0.308 4.643 4.340 -0.009 0.000 0.287 93 L C 0.249 177.163 176.870 0.074 0.000 1.039 93 L CA -0.491 54.401 54.840 0.086 0.000 0.829 93 L CB 0.343 42.446 42.059 0.073 0.000 1.211 93 L HN 0.276 nan 8.230 nan 0.000 0.427 94 K N 1.905 122.340 120.400 0.059 0.000 2.126 94 K HA 0.667 4.981 4.320 -0.009 0.000 0.257 94 K C 0.143 176.767 176.600 0.039 0.000 1.007 94 K CA -0.514 55.803 56.287 0.049 0.000 0.928 94 K CB 1.406 33.930 32.500 0.040 0.000 1.013 94 K HN 0.630 nan 8.250 nan 0.000 0.473 95 A N 0.000 122.841 122.820 0.035 0.000 2.254 95 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 95 A CA 0.000 52.053 52.037 0.027 0.000 0.836 95 A CB 0.000 19.016 19.000 0.026 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486