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 2qp0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 R N 1.419 121.882 120.500 -0.063 0.000 2.827 2 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 2 R C -0.170 175.882 176.300 -0.413 0.000 1.048 2 R CA 0.076 56.075 56.100 -0.168 0.000 1.173 2 R CB 0.477 30.627 30.300 -0.249 0.000 1.070 2 R HN 0.549 nan 8.270 nan 0.000 0.498 3 H N 0.404 119.234 119.070 -0.399 0.000 2.495 3 H HA 0.262 4.818 4.556 -0.000 0.000 0.350 3 H C -0.841 174.096 175.328 -0.652 0.000 1.202 3 H CA -0.133 55.727 56.048 -0.313 0.000 1.322 3 H CB 1.156 30.896 29.762 -0.038 0.000 1.544 3 H HN 0.416 nan 8.280 nan 0.000 0.565 4 Y N -0.167 120.243 120.300 0.183 0.000 2.323 4 Y HA 0.046 4.596 4.550 -0.000 0.000 0.322 4 Y C 0.216 176.186 175.900 0.117 0.000 1.133 4 Y CA -0.658 57.515 58.100 0.121 0.000 1.093 4 Y CB 1.325 39.836 38.460 0.085 0.000 1.203 4 Y HN 0.604 nan 8.280 nan 0.000 0.427 5 E N 4.118 124.459 120.200 0.234 0.000 2.261 5 E HA 0.135 4.485 4.350 -0.000 0.000 0.308 5 E C -0.363 176.322 176.600 0.143 0.000 1.400 5 E CA -0.490 56.009 56.400 0.166 0.000 1.542 5 E CB 0.026 29.795 29.700 0.116 0.000 1.369 5 E HN 0.640 nan 8.360 nan 0.000 0.493 6 I N 1.426 122.101 120.570 0.175 0.000 2.648 6 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 6 I C -0.854 175.322 176.117 0.097 0.000 1.153 6 I CA 0.158 61.542 61.300 0.140 0.000 1.426 6 I CB 1.170 39.285 38.000 0.192 0.000 1.381 6 I HN 0.010 nan 8.210 nan 0.000 0.571 7 V N 8.587 128.515 119.914 0.022 0.000 2.888 7 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 7 V C -1.475 174.565 176.094 -0.091 0.000 1.114 7 V CA -0.508 61.735 62.300 -0.095 0.000 0.940 7 V CB 1.702 33.437 31.823 -0.147 0.000 1.021 7 V HN 0.878 nan 8.190 nan 0.000 0.426 8 F N 4.472 124.319 119.950 -0.172 0.000 2.619 8 F HA 0.838 5.365 4.527 -0.000 0.000 0.308 8 F C -0.861 174.848 175.800 -0.152 0.000 1.097 8 F CA -1.241 56.608 58.000 -0.252 0.000 0.953 8 F CB 2.027 40.743 39.000 -0.473 0.000 1.287 8 F HN 0.645 nan 8.300 nan 0.000 0.446 9 M N 2.771 122.338 119.600 -0.055 0.000 2.190 9 M HA 0.823 5.303 4.480 -0.000 0.000 0.312 9 M C -1.855 174.412 176.300 -0.054 0.000 0.990 9 M CA -0.858 54.288 55.300 -0.256 0.000 0.927 9 M CB 1.723 33.857 32.600 -0.777 0.000 1.571 9 M HN 0.443 nan 8.290 nan 0.000 0.427 10 V N 1.562 121.503 119.914 0.045 0.000 2.837 10 V HA 0.273 4.393 4.120 -0.000 0.000 0.310 10 V C 0.589 176.721 176.094 0.064 0.000 1.059 10 V CA -0.676 61.683 62.300 0.098 0.000 1.004 10 V CB 1.315 33.219 31.823 0.135 0.000 1.045 10 V HN 0.848 nan 8.190 nan 0.000 0.465 11 H N 5.855 124.929 119.070 0.006 0.000 3.001 11 H HA 0.022 4.578 4.556 -0.000 0.000 0.334 11 H C -1.560 173.784 175.328 0.026 0.000 1.034 11 H CA -0.910 55.140 56.048 0.004 0.000 1.420 11 H CB 1.645 31.414 29.762 0.011 0.000 1.405 11 H HN 0.385 nan 8.280 nan 0.000 0.593 12 P HA -0.165 nan 4.420 nan 0.000 0.214 12 P C 0.377 177.767 177.300 0.150 0.000 1.163 12 P CA 1.202 64.282 63.100 -0.033 0.000 0.883 12 P CB 0.270 31.881 31.700 -0.150 0.000 0.788 13 D N 0.004 120.596 120.400 0.319 0.000 2.490 13 D HA 0.001 4.641 4.640 -0.000 0.000 0.255 13 D C 1.028 177.458 176.300 0.217 0.000 1.248 13 D CA 0.613 54.784 54.000 0.284 0.000 0.887 13 D CB -0.304 40.681 40.800 0.307 0.000 0.978 13 D HN 0.448 nan 8.370 nan 0.000 0.491 14 Q N -1.273 118.657 119.800 0.217 0.000 1.936 14 Q HA 0.017 4.357 4.340 -0.000 0.000 0.196 14 Q C 1.248 177.284 176.000 0.061 0.000 0.792 14 Q CA 0.026 55.891 55.803 0.102 0.000 0.972 14 Q CB 0.645 29.427 28.738 0.073 0.000 1.235 14 Q HN 0.148 nan 8.270 nan 0.000 0.419 15 S N 0.607 116.346 115.700 0.066 0.000 2.465 15 S HA -0.186 4.284 4.470 -0.000 0.000 0.241 15 S C 1.577 176.134 174.600 -0.073 0.000 1.000 15 S CA 1.202 59.385 58.200 -0.028 0.000 0.964 15 S CB -0.066 63.221 63.200 0.144 0.000 0.763 15 S HN 0.338 nan 8.310 nan 0.000 0.512 16 E N 2.021 122.216 120.200 -0.008 0.000 2.204 16 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 16 E C 1.925 178.507 176.600 -0.030 0.000 0.990 16 E CA 1.067 57.461 56.400 -0.009 0.000 0.821 16 E CB -0.697 29.007 29.700 0.007 0.000 0.750 16 E HN 0.786 nan 8.360 nan 0.000 0.477 17 Q N 0.847 120.626 119.800 -0.033 0.000 2.245 17 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 17 Q C 2.492 178.462 176.000 -0.049 0.000 0.955 17 Q CA 0.863 56.646 55.803 -0.033 0.000 0.870 17 Q CB -0.202 28.530 28.738 -0.010 0.000 0.945 17 Q HN 0.112 nan 8.270 nan 0.000 0.461 18 V N 2.679 122.537 119.914 -0.094 0.000 2.236 18 V HA -0.281 3.839 4.120 -0.000 0.000 0.255 18 V C -0.370 175.704 176.094 -0.034 0.000 1.068 18 V CA 2.633 64.867 62.300 -0.110 0.000 1.044 18 V CB -1.900 29.631 31.823 -0.488 0.000 0.653 18 V HN 0.360 nan 8.190 nan 0.000 0.448 19 P HA -0.116 nan 4.420 nan 0.000 0.216 19 P C 1.793 179.066 177.300 -0.045 0.000 1.153 19 P CA 2.216 65.309 63.100 -0.011 0.000 0.848 19 P CB -0.333 31.368 31.700 0.001 0.000 0.787 20 G N 0.568 109.331 108.800 -0.063 0.000 2.459 20 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 20 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 20 G C 1.720 176.506 174.900 -0.191 0.000 1.183 20 G CA 1.543 46.587 45.100 -0.093 0.000 0.776 20 G HN 0.179 nan 8.290 nan 0.000 0.552 21 M N 0.188 119.642 119.600 -0.244 0.000 2.110 21 M HA -0.103 4.377 4.480 -0.000 0.000 0.257 21 M C 2.619 178.326 176.300 -0.989 0.000 1.071 21 M CA 1.622 56.558 55.300 -0.605 0.000 1.096 21 M CB -0.727 31.668 32.600 -0.342 0.000 1.300 21 M HN 0.209 nan 8.290 nan 0.000 0.411 22 I N 0.015 120.341 120.570 -0.407 0.000 2.087 22 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 22 I C 2.521 178.560 176.117 -0.130 0.000 1.054 22 I CA 1.911 63.132 61.300 -0.133 0.000 1.311 22 I CB -0.744 37.302 38.000 0.078 0.000 1.024 22 I HN 0.413 nan 8.210 nan 0.000 0.402 23 E N 0.949 121.084 120.200 -0.108 0.000 2.273 23 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 23 E C 2.229 178.789 176.600 -0.068 0.000 1.002 23 E CA 1.244 57.609 56.400 -0.057 0.000 0.828 23 E CB 0.122 29.794 29.700 -0.047 0.000 0.747 23 E HN 0.448 nan 8.360 nan 0.000 0.491 24 R N -0.928 119.474 120.500 -0.163 0.000 2.057 24 R HA -0.006 4.333 4.340 -0.000 0.000 0.224 24 R C 2.333 178.661 176.300 0.046 0.000 1.136 24 R CA 1.360 57.403 56.100 -0.095 0.000 0.968 24 R CB -0.588 29.616 30.300 -0.159 0.000 0.863 24 R HN 0.279 nan 8.270 nan 0.000 0.433 25 Y N 1.681 121.992 120.300 0.019 0.000 2.053 25 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 25 Y C 3.026 178.947 175.900 0.035 0.000 1.159 25 Y CA 1.188 59.301 58.100 0.021 0.000 1.125 25 Y CB -1.059 37.446 38.460 0.074 0.000 0.969 25 Y HN 0.279 nan 8.280 nan 0.000 0.492 26 T N -0.869 113.813 114.554 0.213 0.000 2.592 26 T HA -0.381 3.969 4.350 -0.000 0.000 0.267 26 T C 1.996 176.748 174.700 0.086 0.000 1.060 26 T CA 1.626 63.805 62.100 0.131 0.000 1.167 26 T CB -1.084 67.841 68.868 0.095 0.000 0.863 26 T HN 0.427 nan 8.240 nan 0.000 0.431 27 A N 2.541 125.401 122.820 0.066 0.000 1.859 27 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 27 A C 2.971 180.582 177.584 0.045 0.000 1.198 27 A CA 2.900 54.964 52.037 0.045 0.000 0.629 27 A CB -1.658 17.360 19.000 0.030 0.000 0.830 27 A HN 0.984 nan 8.150 nan 0.000 0.446 28 A N -0.151 122.702 122.820 0.055 0.000 1.892 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 28 A C 2.158 179.763 177.584 0.034 0.000 1.188 28 A CA 1.767 53.828 52.037 0.040 0.000 0.631 28 A CB -0.770 18.257 19.000 0.046 0.000 0.822 28 A HN 0.544 nan 8.150 nan 0.000 0.447 29 I N -0.709 119.892 120.570 0.051 0.000 2.058 29 I HA -0.274 3.896 4.170 -0.000 0.000 0.235 29 I C 2.715 178.848 176.117 0.027 0.000 1.053 29 I CA 2.019 63.342 61.300 0.039 0.000 1.313 29 I CB -1.085 36.951 38.000 0.059 0.000 1.039 29 I HN 0.287 nan 8.210 nan 0.000 0.396 30 T N 0.657 115.230 114.554 0.032 0.000 2.652 30 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 30 T C 1.944 176.657 174.700 0.022 0.000 1.039 30 T CA 1.639 63.753 62.100 0.024 0.000 1.153 30 T CB -1.056 67.831 68.868 0.031 0.000 0.863 30 T HN 0.625 nan 8.240 nan 0.000 0.428 31 G N 1.513 110.327 108.800 0.024 0.000 2.505 31 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 31 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 31 G C 1.224 176.133 174.900 0.015 0.000 1.145 31 G CA 0.761 45.872 45.100 0.019 0.000 0.761 31 G HN 0.689 nan 8.290 nan 0.000 0.571 32 A N 0.486 123.314 122.820 0.014 0.000 2.810 32 A HA 0.419 4.739 4.320 -0.000 0.000 0.247 32 A C 1.038 178.630 177.584 0.013 0.000 1.576 32 A CA 0.919 52.963 52.037 0.011 0.000 1.294 32 A CB -0.462 18.543 19.000 0.008 0.000 0.976 32 A HN 0.406 nan 8.150 nan 0.000 0.631 33 E N -2.082 118.127 120.200 0.014 0.000 3.547 33 E HA -0.234 4.116 4.350 -0.000 0.000 0.300 33 E C 0.803 177.411 176.600 0.014 0.000 0.857 33 E CA 1.195 57.604 56.400 0.015 0.000 1.039 33 E CB -2.313 27.396 29.700 0.015 0.000 1.524 33 E HN 0.840 nan 8.360 nan 0.000 0.457 34 G N 0.501 109.308 108.800 0.011 0.000 2.485 34 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 34 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 34 G C -0.077 174.816 174.900 -0.012 0.000 1.459 34 G CA 0.360 45.460 45.100 -0.001 0.000 1.060 34 G HN 0.094 nan 8.290 nan 0.000 0.546 35 K N -1.740 118.625 120.400 -0.059 0.000 2.636 35 K HA 0.302 4.622 4.320 -0.000 0.000 0.268 35 K C -1.678 174.754 176.600 -0.279 0.000 0.958 35 K CA -0.599 55.632 56.287 -0.093 0.000 0.875 35 K CB 1.250 33.751 32.500 0.002 0.000 1.382 35 K HN 0.365 nan 8.250 nan 0.000 0.405 36 I N 3.375 123.834 120.570 -0.185 0.000 2.441 36 I HA 0.333 4.503 4.170 -0.000 0.000 0.295 36 I C 0.091 176.161 176.117 -0.079 0.000 0.994 36 I CA -0.602 60.594 61.300 -0.172 0.000 1.144 36 I CB 1.635 39.640 38.000 0.008 0.000 1.314 36 I HN 0.756 nan 8.210 nan 0.000 0.445 37 H N 4.536 123.670 119.070 0.107 0.000 2.785 37 H HA 0.428 4.984 4.556 -0.000 0.000 0.268 37 H C 0.077 175.463 175.328 0.095 0.000 1.153 37 H CA -0.435 55.673 56.048 0.101 0.000 1.111 37 H CB 0.965 30.804 29.762 0.128 0.000 1.633 37 H HN 0.487 nan 8.280 nan 0.000 0.576 38 R N 0.959 121.564 120.500 0.175 0.000 2.829 38 R HA 0.381 4.721 4.340 -0.000 0.000 0.284 38 R C -2.490 173.887 176.300 0.128 0.000 1.006 38 R CA -0.804 55.382 56.100 0.142 0.000 0.844 38 R CB 1.470 31.859 30.300 0.148 0.000 1.309 38 R HN 0.032 nan 8.270 nan 0.000 0.494 39 L N 1.794 123.090 121.223 0.122 0.000 3.077 39 L HA 0.373 4.713 4.340 -0.000 0.000 0.254 39 L C -1.921 175.022 176.870 0.122 0.000 0.959 39 L CA -0.281 54.637 54.840 0.129 0.000 1.030 39 L CB 2.131 44.261 42.059 0.118 0.000 1.679 39 L HN 0.898 nan 8.230 nan 0.000 0.468 40 E N 2.485 122.782 120.200 0.163 0.000 2.331 40 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 40 E C -1.474 175.275 176.600 0.247 0.000 0.895 40 E CA -0.609 55.892 56.400 0.167 0.000 0.753 40 E CB 2.894 32.735 29.700 0.235 0.000 1.216 40 E HN 0.517 nan 8.360 nan 0.000 0.434 41 D N 1.759 122.257 120.400 0.164 0.000 2.683 41 D HA 0.201 4.841 4.640 -0.000 0.000 0.309 41 D C 0.049 176.456 176.300 0.179 0.000 1.238 41 D CA -0.383 53.746 54.000 0.216 0.000 0.936 41 D CB 0.073 40.974 40.800 0.168 0.000 1.001 41 D HN 0.383 nan 8.370 nan 0.000 0.505 42 W N 2.445 123.733 121.300 -0.019 0.000 2.336 42 W HA 0.012 4.672 4.660 -0.000 0.000 0.277 42 W C 1.812 178.247 176.519 -0.140 0.000 1.211 42 W CA 1.056 58.370 57.345 -0.052 0.000 1.187 42 W CB -0.914 28.536 29.460 -0.016 0.000 1.132 42 W HN 0.440 nan 8.180 nan 0.000 0.562 43 G N 0.073 108.797 108.800 -0.127 0.000 2.682 43 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.256 43 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.256 43 G C 0.023 174.619 174.900 -0.506 0.000 1.333 43 G CA -0.092 44.519 45.100 -0.816 0.000 0.904 43 G HN 0.267 nan 8.290 nan 0.000 0.569 44 R N 0.501 120.770 120.500 -0.386 0.000 2.473 44 R HA 0.283 4.623 4.340 -0.000 0.000 0.315 44 R C 0.868 177.174 176.300 0.009 0.000 0.972 44 R CA 0.744 56.788 56.100 -0.093 0.000 1.047 44 R CB 0.064 30.350 30.300 -0.024 0.000 0.932 44 R HN 0.644 nan 8.270 nan 0.000 0.411 45 R N 2.475 123.035 120.500 0.101 0.000 2.867 45 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 45 R C -1.035 175.348 176.300 0.139 0.000 1.014 45 R CA -0.841 55.357 56.100 0.163 0.000 0.946 45 R CB 1.461 31.952 30.300 0.318 0.000 1.208 45 R HN 0.494 nan 8.270 nan 0.000 0.477 46 Q N 1.228 121.092 119.800 0.106 0.000 2.382 46 Q HA 0.354 4.694 4.340 -0.000 0.000 0.229 46 Q C -1.268 174.783 176.000 0.085 0.000 1.006 46 Q CA 0.160 56.009 55.803 0.076 0.000 0.916 46 Q CB 0.908 29.677 28.738 0.051 0.000 1.235 46 Q HN 0.508 nan 8.270 nan 0.000 0.512 47 L N 2.584 123.831 121.223 0.039 0.000 2.349 47 L HA 0.531 4.871 4.340 -0.000 0.000 0.278 47 L C 0.592 177.432 176.870 -0.050 0.000 0.996 47 L CA -0.591 54.227 54.840 -0.036 0.000 0.825 47 L CB 1.733 43.715 42.059 -0.129 0.000 1.243 47 L HN 0.929 nan 8.230 nan 0.000 0.412 48 A N 4.073 126.863 122.820 -0.051 0.000 1.859 48 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 48 A C 0.484 178.113 177.584 0.075 0.000 1.198 48 A CA 1.738 53.797 52.037 0.037 0.000 0.629 48 A CB -0.509 18.557 19.000 0.110 0.000 0.830 48 A HN 0.690 nan 8.150 nan 0.000 0.446 49 Y N -2.245 118.054 120.300 -0.001 0.000 2.429 49 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 49 Y C -2.857 172.999 175.900 -0.073 0.000 1.004 49 Y CA -3.741 54.342 58.100 -0.028 0.000 1.075 49 Y CB 0.701 39.145 38.460 -0.027 0.000 1.214 49 Y HN -0.011 nan 8.280 nan 0.000 0.455 50 P HA 0.084 nan 4.420 nan 0.000 0.264 50 P C -0.168 177.060 177.300 -0.120 0.000 1.537 50 P CA 0.278 63.205 63.100 -0.289 0.000 1.189 50 P CB 0.176 31.605 31.700 -0.452 0.000 1.687 51 I N 2.971 123.416 120.570 -0.207 0.000 2.725 51 I HA -0.084 4.086 4.170 -0.000 0.000 0.296 51 I C 0.358 176.458 176.117 -0.027 0.000 1.155 51 I CA 0.301 61.590 61.300 -0.019 0.000 1.450 51 I CB -1.162 36.757 38.000 -0.135 0.000 1.478 51 I HN 0.329 nan 8.210 nan 0.000 0.642 52 N N 6.453 125.159 118.700 0.010 0.000 2.608 52 N HA -0.261 4.479 4.740 -0.000 0.000 0.273 52 N C -0.621 174.874 175.510 -0.025 0.000 1.133 52 N CA 1.221 54.271 53.050 0.000 0.000 0.726 52 N CB -0.253 38.246 38.487 0.020 0.000 0.890 52 N HN 0.715 nan 8.380 nan 0.000 0.548 53 K N -0.187 120.175 120.400 -0.063 0.000 0.847 53 K HA -0.176 4.144 4.320 -0.000 0.000 0.800 53 K C -0.104 176.449 176.600 -0.080 0.000 2.306 53 K CA 0.639 56.896 56.287 -0.049 0.000 1.514 53 K CB -0.918 31.603 32.500 0.036 0.000 2.737 53 K HN 0.863 nan 8.250 nan 0.000 0.219 54 L N 0.520 121.763 121.223 0.033 0.000 3.092 54 L HA -0.178 4.162 4.340 -0.000 0.000 0.617 54 L C 0.890 177.762 176.870 0.004 0.000 1.006 54 L CA 0.953 55.808 54.840 0.025 0.000 1.302 54 L CB -1.680 40.273 42.059 -0.175 0.000 1.573 54 L HN 0.819 nan 8.230 nan 0.000 0.771 55 H N 1.379 120.398 119.070 -0.086 0.000 2.555 55 H HA 0.321 4.877 4.556 -0.000 0.000 0.283 55 H C 0.246 175.526 175.328 -0.081 0.000 1.037 55 H CA 0.134 56.136 56.048 -0.077 0.000 1.169 55 H CB 0.238 29.975 29.762 -0.042 0.000 1.375 55 H HN 0.421 nan 8.280 nan 0.000 0.582 56 K N 0.378 120.781 120.400 0.005 0.000 2.535 56 K HA 0.743 5.063 4.320 -0.000 0.000 0.250 56 K C -1.049 175.478 176.600 -0.122 0.000 0.948 56 K CA -0.563 55.703 56.287 -0.035 0.000 0.796 56 K CB 2.594 35.080 32.500 -0.023 0.000 1.216 56 K HN 0.096 nan 8.250 nan 0.000 0.432 57 A N 2.012 124.739 122.820 -0.154 0.000 2.357 57 A HA 0.326 4.646 4.320 -0.000 0.000 0.295 57 A C -1.450 175.948 177.584 -0.310 0.000 1.121 57 A CA -0.687 51.163 52.037 -0.312 0.000 0.742 57 A CB 0.277 18.938 19.000 -0.564 0.000 1.181 57 A HN 0.925 nan 8.150 nan 0.000 0.454 58 H N 2.527 121.473 119.070 -0.207 0.000 3.289 58 H HA 0.321 4.877 4.556 -0.000 0.000 0.248 58 H C -0.705 174.538 175.328 -0.141 0.000 1.175 58 H CA 0.533 56.537 56.048 -0.072 0.000 1.496 58 H CB -0.284 29.481 29.762 0.005 0.000 1.571 58 H HN 0.620 nan 8.280 nan 0.000 0.495 59 Y N 3.181 123.509 120.300 0.046 0.000 2.357 59 Y HA 0.292 4.842 4.550 -0.000 0.000 0.340 59 Y C 0.131 175.999 175.900 -0.053 0.000 1.260 59 Y CA -0.226 57.813 58.100 -0.103 0.000 1.425 59 Y CB 0.950 39.218 38.460 -0.320 0.000 1.326 59 Y HN 0.281 nan 8.280 nan 0.000 0.580 60 V N 3.659 123.452 119.914 -0.201 0.000 2.817 60 V HA 0.189 4.309 4.120 -0.000 0.000 0.303 60 V C -0.665 175.181 176.094 -0.414 0.000 1.151 60 V CA -0.949 61.157 62.300 -0.324 0.000 0.929 60 V CB 1.877 33.221 31.823 -0.799 0.000 1.030 60 V HN 0.560 nan 8.190 nan 0.000 0.427 61 L N 2.395 123.579 121.223 -0.064 0.000 2.874 61 L HA 0.657 4.997 4.340 -0.000 0.000 0.229 61 L C 0.432 177.337 176.870 0.058 0.000 1.200 61 L CA 0.304 55.154 54.840 0.017 0.000 0.976 61 L CB 1.550 43.749 42.059 0.234 0.000 1.887 61 L HN 0.931 nan 8.230 nan 0.000 0.543 62 M N -0.788 118.890 119.600 0.130 0.000 1.420 62 M HA 0.217 4.697 4.480 -0.000 0.000 0.268 62 M C -1.328 175.067 176.300 0.158 0.000 2.150 62 M CA 0.029 55.434 55.300 0.174 0.000 0.611 62 M CB 0.003 32.739 32.600 0.226 0.000 2.197 62 M HN 0.532 nan 8.290 nan 0.000 0.646 63 N N 0.232 119.030 118.700 0.164 0.000 2.469 63 N HA -0.040 4.700 4.740 -0.000 0.000 0.283 63 N C -0.605 174.972 175.510 0.112 0.000 1.326 63 N CA 0.813 53.964 53.050 0.167 0.000 0.646 63 N CB -1.134 37.457 38.487 0.173 0.000 0.894 63 N HN 0.603 nan 8.380 nan 0.000 0.533 64 V N -1.290 118.679 119.914 0.091 0.000 4.876 64 V HA 0.751 4.871 4.120 -0.000 0.000 0.280 64 V C 0.733 176.722 176.094 -0.174 0.000 1.427 64 V CA 0.053 62.305 62.300 -0.080 0.000 0.805 64 V CB 1.919 33.751 31.823 0.015 0.000 1.337 64 V HN 0.505 nan 8.190 nan 0.000 0.439 65 E N -0.684 119.385 120.200 -0.218 0.000 3.242 65 E HA 0.382 4.732 4.350 -0.000 0.000 0.122 65 E C -0.131 176.387 176.600 -0.137 0.000 0.893 65 E CA 0.248 56.442 56.400 -0.343 0.000 1.520 65 E CB 0.563 29.929 29.700 -0.556 0.000 1.004 65 E HN 1.123 nan 8.360 nan 0.000 0.373 66 A N 1.819 124.647 122.820 0.014 0.000 2.287 66 A HA 0.633 4.953 4.320 -0.000 0.000 0.273 66 A C -2.361 175.300 177.584 0.127 0.000 1.091 66 A CA -1.096 50.972 52.037 0.051 0.000 0.817 66 A CB 0.135 19.164 19.000 0.049 0.000 1.069 66 A HN 0.112 nan 8.150 nan 0.000 0.492 67 P HA 0.000 nan 4.420 nan 0.000 0.269 67 P C 0.330 177.703 177.300 0.122 0.000 1.215 67 P CA 0.001 63.162 63.100 0.102 0.000 0.780 67 P CB 0.554 32.285 31.700 0.052 0.000 0.898 68 Q N 1.497 121.386 119.800 0.150 0.000 2.197 68 Q HA -0.283 4.057 4.340 -0.000 0.000 0.211 68 Q C 1.727 177.717 176.000 -0.017 0.000 0.993 68 Q CA 1.629 57.480 55.803 0.080 0.000 0.883 68 Q CB -0.625 28.173 28.738 0.100 0.000 0.916 68 Q HN 0.568 nan 8.270 nan 0.000 0.418 69 E N 1.463 121.664 120.200 0.002 0.000 2.012 69 E HA -0.271 4.079 4.350 -0.000 0.000 0.211 69 E C 2.167 178.737 176.600 -0.050 0.000 1.029 69 E CA 2.729 59.117 56.400 -0.020 0.000 0.867 69 E CB -0.239 29.457 29.700 -0.006 0.000 0.790 69 E HN 0.358 nan 8.360 nan 0.000 0.482 70 V N 0.794 120.683 119.914 -0.041 0.000 2.250 70 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 70 V C 2.769 178.794 176.094 -0.117 0.000 1.060 70 V CA 2.638 64.900 62.300 -0.063 0.000 1.030 70 V CB -1.658 30.145 31.823 -0.033 0.000 0.643 70 V HN 0.554 nan 8.190 nan 0.000 0.445 71 I N 0.737 121.224 120.570 -0.138 0.000 2.335 71 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 71 I C 2.141 178.121 176.117 -0.229 0.000 1.129 71 I CA 2.383 63.547 61.300 -0.227 0.000 1.402 71 I CB -1.013 36.722 38.000 -0.441 0.000 1.069 71 I HN 0.446 nan 8.210 nan 0.000 0.424 72 D N 1.702 121.992 120.400 -0.183 0.000 2.081 72 D HA -0.268 4.372 4.640 -0.000 0.000 0.194 72 D C 2.150 178.369 176.300 -0.134 0.000 0.986 72 D CA 2.181 56.097 54.000 -0.139 0.000 0.837 72 D CB -0.262 40.484 40.800 -0.090 0.000 0.985 72 D HN 0.601 nan 8.370 nan 0.000 0.448 73 E N 0.373 120.503 120.200 -0.117 0.000 2.114 73 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 73 E C 2.452 178.936 176.600 -0.194 0.000 1.008 73 E CA 1.038 57.371 56.400 -0.112 0.000 0.810 73 E CB -0.851 28.797 29.700 -0.087 0.000 0.739 73 E HN 0.412 nan 8.360 nan 0.000 0.456 74 L N 1.690 122.747 121.223 -0.276 0.000 2.013 74 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 74 L C 2.216 178.667 176.870 -0.698 0.000 1.073 74 L CA 2.096 56.622 54.840 -0.522 0.000 0.753 74 L CB -0.541 41.214 42.059 -0.507 0.000 0.890 74 L HN 0.042 nan 8.230 nan 0.000 0.432 75 E N -0.592 119.393 120.200 -0.358 0.000 2.055 75 E HA -0.330 4.020 4.350 -0.000 0.000 0.209 75 E C 2.068 178.575 176.600 -0.155 0.000 1.036 75 E CA 2.636 58.967 56.400 -0.115 0.000 0.849 75 E CB -0.571 29.100 29.700 -0.049 0.000 0.767 75 E HN 0.812 nan 8.360 nan 0.000 0.461 76 T N -0.757 113.694 114.554 -0.173 0.000 2.699 76 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 76 T C 2.176 176.717 174.700 -0.264 0.000 1.036 76 T CA 2.409 64.388 62.100 -0.202 0.000 1.147 76 T CB -1.265 67.569 68.868 -0.057 0.000 0.862 76 T HN 0.375 nan 8.240 nan 0.000 0.446 77 T N 0.182 114.620 114.554 -0.193 0.000 2.699 77 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 77 T C 1.717 176.326 174.700 -0.152 0.000 1.036 77 T CA 1.375 63.409 62.100 -0.109 0.000 1.147 77 T CB -1.375 67.315 68.868 -0.297 0.000 0.862 77 T HN 0.532 nan 8.240 nan 0.000 0.446 78 F N 1.800 121.641 119.950 -0.182 0.000 2.287 78 F HA -0.051 4.476 4.527 -0.000 0.000 0.301 78 F C 2.777 178.470 175.800 -0.178 0.000 1.069 78 F CA 0.464 58.346 58.000 -0.196 0.000 1.372 78 F CB -0.111 38.759 39.000 -0.216 0.000 1.056 78 F HN 0.087 nan 8.300 nan 0.000 0.523 79 R N -0.996 119.428 120.500 -0.126 0.000 2.210 79 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 79 R C 1.494 177.623 176.300 -0.286 0.000 1.010 79 R CA 0.658 56.595 56.100 -0.271 0.000 1.008 79 R CB -0.851 29.163 30.300 -0.477 0.000 0.923 79 R HN 0.280 nan 8.270 nan 0.000 0.469 80 F N 0.787 120.735 119.950 -0.003 0.000 2.619 80 F HA 0.183 4.710 4.527 -0.000 0.000 0.293 80 F C 1.167 176.963 175.800 -0.006 0.000 1.119 80 F CA -0.465 57.527 58.000 -0.014 0.000 1.445 80 F CB -0.269 38.710 39.000 -0.035 0.000 1.119 80 F HN -0.097 nan 8.300 nan 0.000 0.573 81 N N 1.709 120.502 118.700 0.155 0.000 2.895 81 N HA -0.033 4.707 4.740 -0.000 0.000 0.277 81 N C 0.140 175.700 175.510 0.083 0.000 1.185 81 N CA 0.205 53.319 53.050 0.108 0.000 1.106 81 N CB -0.028 38.521 38.487 0.103 0.000 1.422 81 N HN 0.209 nan 8.380 nan 0.000 0.521 82 D N 1.432 121.874 120.400 0.071 0.000 2.220 82 D HA -0.236 4.404 4.640 -0.000 0.000 0.198 82 D C 1.760 178.083 176.300 0.039 0.000 1.001 82 D CA 1.585 55.612 54.000 0.045 0.000 0.875 82 D CB 0.130 40.946 40.800 0.027 0.000 0.921 82 D HN 0.576 nan 8.370 nan 0.000 0.454 83 A N 0.267 123.111 122.820 0.041 0.000 1.917 83 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 83 A C 1.367 179.011 177.584 0.100 0.000 1.182 83 A CA 0.871 52.939 52.037 0.052 0.000 0.633 83 A CB -0.374 18.656 19.000 0.049 0.000 0.819 83 A HN 0.224 nan 8.150 nan 0.000 0.448 84 V N 1.084 121.056 119.914 0.096 0.000 2.481 84 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 84 V C 0.393 176.522 176.094 0.058 0.000 1.042 84 V CA -0.436 61.922 62.300 0.097 0.000 0.928 84 V CB 1.048 32.937 31.823 0.109 0.000 0.986 84 V HN 0.475 nan 8.190 nan 0.000 0.462 85 I N 4.101 124.688 120.570 0.029 0.000 5.339 85 I HA 0.589 4.759 4.170 -0.000 0.000 0.166 85 I C 0.841 176.940 176.117 -0.029 0.000 1.188 85 I CA -0.917 60.384 61.300 0.002 0.000 1.788 85 I CB -0.186 37.807 38.000 -0.011 0.000 1.416 85 I HN 0.371 nan 8.210 nan 0.000 0.520 86 R N 1.949 122.425 120.500 -0.040 0.000 2.481 86 R HA 0.019 4.359 4.340 -0.000 0.000 0.291 86 R C -0.657 175.599 176.300 -0.073 0.000 0.934 86 R CA 0.595 56.670 56.100 -0.041 0.000 1.116 86 R CB -0.340 29.947 30.300 -0.022 0.000 0.895 86 R HN 0.724 nan 8.270 nan 0.000 0.410 87 S N 4.837 120.479 115.700 -0.096 0.000 2.672 87 S HA 0.405 4.875 4.470 -0.000 0.000 0.291 87 S C -0.297 174.223 174.600 -0.132 0.000 1.145 87 S CA -0.768 57.324 58.200 -0.180 0.000 1.013 87 S CB 0.961 63.916 63.200 -0.408 0.000 1.017 87 S HN 0.598 nan 8.310 nan 0.000 0.487 88 M N 3.779 123.317 119.600 -0.102 0.000 2.527 88 M HA 0.699 5.179 4.480 -0.000 0.000 0.283 88 M C -1.158 175.117 176.300 -0.042 0.000 1.188 88 M CA -0.673 54.595 55.300 -0.054 0.000 0.941 88 M CB 1.782 34.362 32.600 -0.034 0.000 1.498 88 M HN 0.583 nan 8.290 nan 0.000 0.510 89 V N 3.507 123.423 119.914 0.004 0.000 2.848 89 V HA 0.222 4.342 4.120 -0.000 0.000 0.262 89 V C -0.852 175.297 176.094 0.091 0.000 1.061 89 V CA -0.583 61.745 62.300 0.048 0.000 0.930 89 V CB 1.444 33.287 31.823 0.033 0.000 1.058 89 V HN 0.848 nan 8.190 nan 0.000 0.491 90 M N 4.370 124.036 119.600 0.111 0.000 1.878 90 M HA 0.497 4.977 4.480 -0.000 0.000 0.236 90 M C 0.769 177.193 176.300 0.207 0.000 1.315 90 M CA 0.092 55.464 55.300 0.120 0.000 0.986 90 M CB 0.835 33.487 32.600 0.087 0.000 1.324 90 M HN 0.900 nan 8.290 nan 0.000 0.474 91 R N -1.125 119.462 120.500 0.144 0.000 2.917 91 R HA 0.523 4.863 4.340 -0.000 0.000 0.220 91 R C 0.878 177.177 176.300 -0.002 0.000 1.485 91 R CA -0.583 55.588 56.100 0.117 0.000 1.037 91 R CB -0.573 29.767 30.300 0.067 0.000 1.929 91 R HN 0.555 nan 8.270 nan 0.000 0.526 92 T N 0.503 114.992 114.554 -0.108 0.000 2.458 92 T HA -0.108 4.242 4.350 -0.000 0.000 0.220 92 T C 0.185 174.843 174.700 -0.070 0.000 1.428 92 T CA 1.482 63.539 62.100 -0.072 0.000 1.487 92 T CB -0.562 68.262 68.868 -0.073 0.000 0.919 92 T HN 0.732 nan 8.240 nan 0.000 0.379 93 K N -0.285 120.022 120.400 -0.155 0.000 3.547 93 K HA -0.195 4.125 4.320 -0.000 0.000 0.309 93 K C 0.090 176.560 176.600 -0.217 0.000 1.324 93 K CA 1.055 57.227 56.287 -0.191 0.000 0.988 93 K CB -2.045 30.402 32.500 -0.087 0.000 1.261 93 K HN 0.834 nan 8.250 nan 0.000 0.444 94 H N -1.995 116.833 119.070 -0.404 0.000 4.650 94 H HA -0.058 4.498 4.556 -0.000 0.000 0.249 94 H C 0.315 175.195 175.328 -0.747 0.000 0.618 94 H CA -0.190 55.347 56.048 -0.852 0.000 0.945 94 H CB -0.569 28.961 29.762 -0.387 0.000 1.047 94 H HN 0.437 nan 8.280 nan 0.000 0.313 95 A N 0.967 123.434 122.820 -0.588 0.000 2.614 95 A HA 0.376 4.696 4.320 -0.000 0.000 0.231 95 A C 0.384 177.987 177.584 0.031 0.000 1.076 95 A CA 0.801 52.850 52.037 0.021 0.000 0.767 95 A CB 0.139 19.123 19.000 -0.027 0.000 1.012 95 A HN 0.627 nan 8.150 nan 0.000 0.512 96 V N -0.321 119.666 119.914 0.120 0.000 3.112 96 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 96 V C 0.081 176.236 176.094 0.101 0.000 1.364 96 V CA -0.113 62.237 62.300 0.085 0.000 1.058 96 V CB 1.752 33.629 31.823 0.089 0.000 1.079 96 V HN 1.474 nan 8.190 nan 0.000 0.463 97 T N -2.571 112.029 114.554 0.077 0.000 2.658 97 T HA 0.441 4.791 4.350 -0.000 0.000 0.305 97 T C 0.209 174.941 174.700 0.053 0.000 1.551 97 T CA 0.071 62.213 62.100 0.072 0.000 0.985 97 T CB 1.634 70.533 68.868 0.052 0.000 1.731 97 T HN 1.318 nan 8.240 nan 0.000 0.486 98 E N 1.173 121.395 120.200 0.037 0.000 3.848 98 E HA -0.381 3.969 4.350 -0.000 0.000 0.326 98 E C 1.083 177.690 176.600 0.012 0.000 1.382 98 E CA 2.527 58.933 56.400 0.010 0.000 1.859 98 E CB -2.101 27.598 29.700 -0.003 0.000 1.665 98 E HN 2.570 nan 8.360 nan 0.000 0.299 99 A N 0.893 123.725 122.820 0.020 0.000 6.356 99 A HA 0.060 4.380 4.320 -0.000 0.000 0.233 99 A C 0.767 178.346 177.584 -0.008 0.000 2.292 99 A CA 2.837 54.899 52.037 0.042 0.000 0.696 99 A CB -1.905 17.160 19.000 0.109 0.000 0.916 99 A HN 2.324 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.725 115.700 0.042 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 100 S CB 0.000 62.946 63.200 -0.424 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517