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 1uvz_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTFNIQDGPD FQDRVVNSET PVVVDFHAQW CGPCKILGPR LEKMVAKQHG DATA SEQUENCE KVVMAKVDID DHTDLAIEYE VSAVPTVLAM KNGDVVDKFV GIKDEDQLEA DATA SEQUENCE FLKKLIG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.722 174.700 0.037 0.000 1.109 1 T CA 0.000 62.155 62.100 0.092 0.000 1.349 1 T CB 0.000 68.902 68.868 0.057 0.000 0.612 2 T N 2.349 116.929 114.554 0.043 0.000 3.071 2 T HA 0.715 5.065 4.350 -0.000 0.000 0.311 2 T C -1.638 173.053 174.700 -0.015 0.000 1.042 2 T CA -0.626 61.398 62.100 -0.126 0.000 1.028 2 T CB 1.249 70.052 68.868 -0.107 0.000 1.068 2 T HN 0.445 nan 8.240 nan 0.000 0.451 3 F N 0.447 120.373 119.950 -0.040 0.000 2.662 3 F HA 0.670 5.197 4.527 -0.000 0.000 0.312 3 F C -0.621 175.158 175.800 -0.036 0.000 1.113 3 F CA -1.349 56.631 58.000 -0.034 0.000 0.951 3 F CB 1.185 40.166 39.000 -0.031 0.000 1.344 3 F HN 0.192 nan 8.300 nan 0.000 0.462 4 N N 2.001 120.820 118.700 0.199 0.000 2.426 4 N HA 0.322 5.061 4.740 -0.000 0.000 0.275 4 N C -0.784 174.833 175.510 0.177 0.000 1.019 4 N CA -0.381 52.742 53.050 0.121 0.000 0.941 4 N CB 1.937 40.486 38.487 0.103 0.000 1.123 4 N HN 0.438 nan 8.380 nan 0.000 0.486 5 I N 2.898 123.527 120.570 0.098 0.000 2.517 5 I HA -0.038 4.131 4.170 -0.000 0.000 0.285 5 I C 1.668 177.815 176.117 0.050 0.000 1.106 5 I CA 0.309 61.639 61.300 0.050 0.000 1.402 5 I CB 0.762 38.715 38.000 -0.077 0.000 1.399 5 I HN 0.361 nan 8.210 nan 0.000 0.535 6 Q N 4.099 123.974 119.800 0.126 0.000 2.204 6 Q HA 0.023 4.363 4.340 -0.000 0.000 0.198 6 Q C -0.031 176.152 176.000 0.305 0.000 0.946 6 Q CA 0.900 56.819 55.803 0.192 0.000 0.859 6 Q CB 0.370 29.179 28.738 0.118 0.000 0.946 6 Q HN 0.876 nan 8.270 nan 0.000 0.474 7 D N -3.805 116.751 120.400 0.260 0.000 2.764 7 D HA 0.180 4.820 4.640 -0.000 0.000 0.293 7 D C 0.851 177.268 176.300 0.195 0.000 1.287 7 D CA -0.007 54.150 54.000 0.262 0.000 0.768 7 D CB -0.299 40.594 40.800 0.156 0.000 1.288 7 D HN -0.050 nan 8.370 nan 0.000 0.426 8 G N -0.214 108.689 108.800 0.171 0.000 2.631 8 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.219 8 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.219 8 G C -0.863 174.140 174.900 0.172 0.000 1.214 8 G CA 1.810 47.003 45.100 0.155 0.000 0.785 8 G HN 0.544 nan 8.290 nan 0.000 0.596 9 P HA -0.026 nan 4.420 nan 0.000 0.216 9 P C 1.218 178.573 177.300 0.092 0.000 1.150 9 P CA 1.473 64.631 63.100 0.098 0.000 0.837 9 P CB -0.007 31.733 31.700 0.065 0.000 0.786 10 D N -1.511 118.949 120.400 0.100 0.000 2.117 10 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 10 D C 1.650 178.008 176.300 0.096 0.000 0.987 10 D CA 0.992 55.036 54.000 0.073 0.000 0.829 10 D CB -0.752 40.101 40.800 0.087 0.000 0.961 10 D HN 0.034 nan 8.370 nan 0.000 0.460 11 F N 0.668 120.627 119.950 0.015 0.000 2.146 11 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 11 F C 2.371 178.197 175.800 0.044 0.000 1.096 11 F CA 1.387 59.401 58.000 0.023 0.000 1.275 11 F CB -0.350 38.659 39.000 0.016 0.000 1.008 11 F HN -0.073 nan 8.300 nan 0.000 0.480 12 Q N 0.631 120.540 119.800 0.182 0.000 2.135 12 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 12 Q C 1.748 177.733 176.000 -0.025 0.000 0.981 12 Q CA 2.316 58.166 55.803 0.078 0.000 0.856 12 Q CB -0.577 28.233 28.738 0.121 0.000 0.902 12 Q HN 0.551 nan 8.270 nan 0.000 0.425 13 D N -1.030 119.354 120.400 -0.027 0.000 2.103 13 D HA -0.070 4.569 4.640 -0.000 0.000 0.199 13 D C 1.495 177.730 176.300 -0.109 0.000 0.978 13 D CA 1.118 55.083 54.000 -0.059 0.000 0.829 13 D CB 0.130 40.899 40.800 -0.052 0.000 0.981 13 D HN 0.170 nan 8.370 nan 0.000 0.464 14 R N -1.092 119.322 120.500 -0.144 0.000 2.308 14 R HA 0.216 4.556 4.340 -0.000 0.000 0.202 14 R C 1.448 177.685 176.300 -0.106 0.000 0.898 14 R CA 0.058 56.055 56.100 -0.173 0.000 1.046 14 R CB 0.890 31.010 30.300 -0.301 0.000 1.026 14 R HN 0.114 nan 8.270 nan 0.000 0.512 15 V N -1.249 118.495 119.914 -0.282 0.000 2.870 15 V HA -0.016 4.104 4.120 -0.000 0.000 0.232 15 V C 1.879 177.789 176.094 -0.308 0.000 1.161 15 V CA 0.530 62.592 62.300 -0.397 0.000 1.204 15 V CB -0.015 31.245 31.823 -0.939 0.000 1.003 15 V HN -0.071 nan 8.190 nan 0.000 0.499 16 V N 1.282 120.997 119.914 -0.332 0.000 2.343 16 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 16 V C 1.422 177.476 176.094 -0.066 0.000 1.051 16 V CA 1.920 64.147 62.300 -0.122 0.000 1.036 16 V CB -0.673 31.143 31.823 -0.012 0.000 0.654 16 V HN 0.574 nan 8.190 nan 0.000 0.451 17 N N -0.042 118.614 118.700 -0.073 0.000 2.378 17 N HA 0.122 4.862 4.740 -0.000 0.000 0.243 17 N C 0.228 175.706 175.510 -0.054 0.000 1.137 17 N CA 0.126 53.147 53.050 -0.047 0.000 0.862 17 N CB 0.566 39.031 38.487 -0.036 0.000 1.116 17 N HN 0.272 nan 8.380 nan 0.000 0.499 18 S N 0.508 116.171 115.700 -0.062 0.000 2.565 18 S HA 0.104 4.574 4.470 -0.000 0.000 0.276 18 S C 1.208 175.790 174.600 -0.030 0.000 1.326 18 S CA -0.317 57.855 58.200 -0.047 0.000 1.045 18 S CB 0.974 64.151 63.200 -0.037 0.000 0.918 18 S HN 0.123 nan 8.310 nan 0.000 0.505 19 E N 2.037 122.223 120.200 -0.024 0.000 2.371 19 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 19 E C 0.694 177.289 176.600 -0.010 0.000 1.012 19 E CA 0.398 56.788 56.400 -0.016 0.000 0.860 19 E CB 0.110 29.800 29.700 -0.015 0.000 0.811 19 E HN 0.528 nan 8.360 nan 0.000 0.502 20 T N 1.529 116.081 114.554 -0.004 0.000 2.925 20 T HA 0.379 4.729 4.350 -0.000 0.000 0.285 20 T C -2.702 171.996 174.700 -0.003 0.000 1.021 20 T CA -2.495 59.606 62.100 0.002 0.000 1.042 20 T CB 1.537 70.416 68.868 0.017 0.000 1.037 20 T HN -0.254 nan 8.240 nan 0.000 0.481 21 P HA 0.272 nan 4.420 nan 0.000 0.268 21 P C -1.297 175.996 177.300 -0.011 0.000 1.205 21 P CA -0.263 62.826 63.100 -0.018 0.000 0.771 21 P CB 0.476 32.158 31.700 -0.030 0.000 0.858 22 V N 3.652 123.553 119.914 -0.020 0.000 2.604 22 V HA 0.314 4.434 4.120 -0.000 0.000 0.305 22 V C 0.044 176.125 176.094 -0.021 0.000 1.043 22 V CA -0.786 61.498 62.300 -0.027 0.000 0.888 22 V CB 2.389 34.182 31.823 -0.051 0.000 0.995 22 V HN 0.221 nan 8.190 nan 0.000 0.429 23 V N 5.095 124.999 119.914 -0.017 0.000 2.427 23 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 23 V C -0.356 175.702 176.094 -0.059 0.000 1.034 23 V CA -0.288 62.027 62.300 0.025 0.000 0.893 23 V CB 2.049 33.931 31.823 0.098 0.000 0.982 23 V HN 0.655 nan 8.190 nan 0.000 0.452 24 V N 4.751 124.645 119.914 -0.034 0.000 2.350 24 V HA 0.349 4.469 4.120 -0.000 0.000 0.285 24 V C -0.488 175.580 176.094 -0.043 0.000 1.014 24 V CA -0.635 61.623 62.300 -0.070 0.000 0.831 24 V CB 1.703 33.535 31.823 0.016 0.000 1.000 24 V HN 0.936 nan 8.190 nan 0.000 0.433 25 D N 4.562 124.885 120.400 -0.128 0.000 2.443 25 D HA 0.338 4.978 4.640 -0.000 0.000 0.221 25 D C -0.571 175.693 176.300 -0.060 0.000 1.097 25 D CA -0.320 53.633 54.000 -0.077 0.000 0.865 25 D CB 0.441 41.168 40.800 -0.123 0.000 1.034 25 D HN 0.257 nan 8.370 nan 0.000 0.511 26 F N 3.908 123.836 119.950 -0.038 0.000 2.466 26 F HA 0.268 4.795 4.527 -0.000 0.000 0.363 26 F C 0.896 176.698 175.800 0.004 0.000 1.109 26 F CA -0.082 57.907 58.000 -0.017 0.000 1.161 26 F CB 0.213 39.178 39.000 -0.059 0.000 1.117 26 F HN 0.447 nan 8.300 nan 0.000 0.539 27 H N 1.057 120.102 119.070 -0.041 0.000 2.907 27 H HA 0.961 5.517 4.556 -0.000 0.000 0.361 27 H C -1.450 173.734 175.328 -0.239 0.000 1.194 27 H CA -1.492 54.472 56.048 -0.139 0.000 1.152 27 H CB 1.742 31.421 29.762 -0.138 0.000 1.867 27 H HN 0.604 nan 8.280 nan 0.000 0.561 28 A N 0.585 123.145 122.820 -0.433 0.000 2.572 28 A HA 0.240 4.560 4.320 -0.000 0.000 0.295 28 A C 0.099 177.364 177.584 -0.532 0.000 1.072 28 A CA -0.871 50.744 52.037 -0.705 0.000 0.691 28 A CB 1.792 19.951 19.000 -1.403 0.000 1.291 28 A HN 0.887 nan 8.150 nan 0.000 0.404 29 Q N 0.858 120.443 119.800 -0.358 0.000 2.167 29 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 29 Q C 1.257 177.217 176.000 -0.067 0.000 0.970 29 Q CA 2.108 57.838 55.803 -0.122 0.000 0.855 29 Q CB -0.103 28.634 28.738 -0.003 0.000 0.911 29 Q HN 0.930 nan 8.270 nan 0.000 0.438 30 W N -0.611 120.705 121.300 0.027 0.000 2.937 30 W HA 0.212 4.872 4.660 -0.000 0.000 0.245 30 W C 0.200 176.736 176.519 0.028 0.000 1.306 30 W CA -0.616 56.742 57.345 0.022 0.000 1.470 30 W CB -0.583 28.884 29.460 0.013 0.000 1.132 30 W HN 0.023 nan 8.180 nan 0.000 0.675 31 C N 3.785 122.956 119.300 -0.215 0.000 2.200 31 C HA 0.557 5.017 4.460 -0.000 0.000 0.328 31 C C 2.222 177.199 174.990 -0.021 0.000 1.148 31 C CA 0.349 59.293 59.018 -0.124 0.000 1.624 31 C CB -0.390 27.103 27.740 -0.412 0.000 2.167 31 C HN 0.495 nan 8.230 nan 0.000 0.484 32 G N 6.772 115.608 108.800 0.061 0.000 2.599 32 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.219 32 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.219 32 G C -0.558 174.354 174.900 0.021 0.000 1.193 32 G CA 1.409 46.536 45.100 0.045 0.000 0.778 32 G HN 0.641 nan 8.290 nan 0.000 0.589 33 P HA -0.040 nan 4.420 nan 0.000 0.217 33 P C 1.823 179.124 177.300 0.002 0.000 1.148 33 P CA 0.950 64.060 63.100 0.017 0.000 0.828 33 P CB -0.175 31.543 31.700 0.030 0.000 0.783 34 C N -0.472 118.818 119.300 -0.016 0.000 2.419 34 C HA -0.087 4.373 4.460 -0.000 0.000 0.281 34 C C 2.376 177.345 174.990 -0.034 0.000 1.336 34 C CA 0.679 59.681 59.018 -0.027 0.000 1.770 34 C CB -1.308 26.407 27.740 -0.041 0.000 1.929 34 C HN 0.327 nan 8.230 nan 0.000 0.509 35 K N 0.613 120.998 120.400 -0.024 0.000 2.152 35 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 35 K C 1.739 178.326 176.600 -0.021 0.000 1.048 35 K CA 1.116 57.390 56.287 -0.022 0.000 0.933 35 K CB -0.136 32.360 32.500 -0.008 0.000 0.721 35 K HN 0.451 nan 8.250 nan 0.000 0.447 36 I N 0.609 121.171 120.570 -0.014 0.000 2.296 36 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 36 I C 2.356 178.463 176.117 -0.017 0.000 1.087 36 I CA 0.723 62.015 61.300 -0.014 0.000 1.393 36 I CB -0.827 37.169 38.000 -0.007 0.000 1.093 36 I HN 0.107 nan 8.210 nan 0.000 0.421 37 L N 1.507 122.724 121.223 -0.010 0.000 2.056 37 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 37 L C 2.347 179.204 176.870 -0.022 0.000 1.078 37 L CA 2.090 56.931 54.840 0.002 0.000 0.749 37 L CB -1.228 40.853 42.059 0.037 0.000 0.901 37 L HN 0.198 nan 8.230 nan 0.000 0.433 38 G N 0.048 108.816 108.800 -0.053 0.000 2.587 38 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 38 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 38 G C -0.596 174.256 174.900 -0.081 0.000 1.240 38 G CA 1.058 46.098 45.100 -0.100 0.000 0.794 38 G HN 0.399 nan 8.290 nan 0.000 0.580 39 P HA -0.061 nan 4.420 nan 0.000 0.216 39 P C 1.820 179.099 177.300 -0.035 0.000 1.150 39 P CA 1.179 64.250 63.100 -0.048 0.000 0.837 39 P CB -0.095 31.582 31.700 -0.037 0.000 0.786 40 R N -0.267 120.216 120.500 -0.028 0.000 2.073 40 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 40 R C 2.306 178.597 176.300 -0.016 0.000 1.134 40 R CA 1.150 57.237 56.100 -0.021 0.000 0.952 40 R CB -0.965 29.322 30.300 -0.021 0.000 0.850 40 R HN 0.142 nan 8.270 nan 0.000 0.433 41 L N 0.651 121.866 121.223 -0.012 0.000 2.083 41 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 41 L C 1.988 178.847 176.870 -0.019 0.000 1.083 41 L CA 1.673 56.513 54.840 -0.000 0.000 0.752 41 L CB -0.269 41.792 42.059 0.003 0.000 0.899 41 L HN 0.346 nan 8.230 nan 0.000 0.433 42 E N -0.259 119.918 120.200 -0.039 0.000 2.077 42 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 42 E C 2.135 178.723 176.600 -0.019 0.000 0.989 42 E CA 1.272 57.648 56.400 -0.040 0.000 0.800 42 E CB 0.057 29.727 29.700 -0.050 0.000 0.746 42 E HN 0.277 nan 8.360 nan 0.000 0.452 43 K N 0.088 120.479 120.400 -0.014 0.000 2.009 43 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 43 K C 1.892 178.489 176.600 -0.004 0.000 1.049 43 K CA 1.616 57.900 56.287 -0.006 0.000 0.929 43 K CB 0.031 32.526 32.500 -0.008 0.000 0.714 43 K HN 0.075 nan 8.250 nan 0.000 0.440 44 M N 0.612 120.209 119.600 -0.005 0.000 2.254 44 M HA -0.082 4.397 4.480 -0.000 0.000 0.265 44 M C 2.213 178.513 176.300 -0.001 0.000 1.066 44 M CA 0.877 56.176 55.300 -0.002 0.000 1.123 44 M CB -0.578 32.027 32.600 0.007 0.000 1.388 44 M HN 0.020 nan 8.290 nan 0.000 0.425 45 V N 0.576 120.493 119.914 0.005 0.000 2.307 45 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 45 V C 2.691 178.785 176.094 0.000 0.000 1.045 45 V CA 1.747 64.049 62.300 0.004 0.000 1.024 45 V CB -1.384 30.436 31.823 -0.004 0.000 0.651 45 V HN 0.468 nan 8.190 nan 0.000 0.449 46 A N -0.368 122.459 122.820 0.011 0.000 1.978 46 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 46 A C 2.245 179.858 177.584 0.048 0.000 1.170 46 A CA 1.886 53.950 52.037 0.045 0.000 0.636 46 A CB -0.475 18.554 19.000 0.048 0.000 0.810 46 A HN 0.561 nan 8.150 nan 0.000 0.448 47 K N -0.455 119.925 120.400 -0.033 0.000 2.209 47 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 47 K C 1.495 177.830 176.600 -0.441 0.000 1.048 47 K CA 1.105 57.291 56.287 -0.169 0.000 0.940 47 K CB -0.048 32.384 32.500 -0.113 0.000 0.729 47 K HN 0.445 nan 8.250 nan 0.000 0.451 48 Q N 0.156 119.818 119.800 -0.230 0.000 2.482 48 Q HA -0.062 4.278 4.340 -0.000 0.000 0.209 48 Q C -0.440 175.488 176.000 -0.119 0.000 0.961 48 Q CA 0.564 56.248 55.803 -0.199 0.000 0.945 48 Q CB -0.302 28.392 28.738 -0.074 0.000 1.012 48 Q HN 0.326 nan 8.270 nan 0.000 0.515 49 H N -0.320 118.755 119.070 0.008 0.000 2.692 49 H HA -0.165 4.391 4.556 -0.000 0.000 0.316 49 H C 1.179 176.512 175.328 0.009 0.000 1.176 49 H CA 1.148 57.200 56.048 0.007 0.000 1.142 49 H CB -2.145 27.620 29.762 0.005 0.000 1.475 49 H HN 0.520 nan 8.280 nan 0.000 0.423 50 G N -0.629 108.237 108.800 0.111 0.000 2.153 50 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.252 50 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.252 50 G C 1.244 176.173 174.900 0.047 0.000 0.994 50 G CA 0.730 45.872 45.100 0.070 0.000 0.698 50 G HN 0.568 nan 8.290 nan 0.000 0.521 51 K N -1.008 119.413 120.400 0.034 0.000 2.305 51 K HA 0.320 4.640 4.320 -0.000 0.000 0.199 51 K C 0.830 177.436 176.600 0.009 0.000 1.047 51 K CA 1.188 57.484 56.287 0.016 0.000 0.976 51 K CB 0.511 33.013 32.500 0.002 0.000 0.765 51 K HN 0.381 nan 8.250 nan 0.000 0.474 52 V N 0.602 120.523 119.914 0.012 0.000 2.962 52 V HA 0.383 4.503 4.120 -0.000 0.000 0.313 52 V C -0.515 175.592 176.094 0.022 0.000 1.099 52 V CA -1.054 61.253 62.300 0.012 0.000 0.971 52 V CB 2.310 34.138 31.823 0.008 0.000 1.028 52 V HN -0.285 nan 8.190 nan 0.000 0.430 53 V N 3.049 122.976 119.914 0.021 0.000 2.914 53 V HA 0.595 4.715 4.120 -0.000 0.000 0.314 53 V C -0.527 175.510 176.094 -0.094 0.000 1.084 53 V CA -0.597 61.716 62.300 0.021 0.000 0.963 53 V CB 2.079 33.988 31.823 0.144 0.000 1.025 53 V HN 0.919 nan 8.190 nan 0.000 0.432 54 M N 4.183 123.633 119.600 -0.250 0.000 2.134 54 M HA 0.742 5.222 4.480 -0.000 0.000 0.310 54 M C -0.555 175.286 176.300 -0.765 0.000 0.966 54 M CA -0.612 54.481 55.300 -0.345 0.000 0.922 54 M CB 1.313 33.776 32.600 -0.229 0.000 1.537 54 M HN 0.728 nan 8.290 nan 0.000 0.424 55 A N 5.854 128.270 122.820 -0.674 0.000 2.252 55 A HA 0.500 4.820 4.320 -0.000 0.000 0.309 55 A C -0.719 176.628 177.584 -0.395 0.000 1.285 55 A CA -0.594 51.003 52.037 -0.733 0.000 0.900 55 A CB 0.316 19.121 19.000 -0.325 0.000 1.157 55 A HN 0.870 nan 8.150 nan 0.000 0.536 56 K N 1.571 121.767 120.400 -0.341 0.000 2.234 56 K HA 0.500 4.820 4.320 -0.000 0.000 0.282 56 K C -1.010 175.518 176.600 -0.121 0.000 1.039 56 K CA -0.357 55.812 56.287 -0.197 0.000 0.928 56 K CB 1.741 34.118 32.500 -0.205 0.000 1.039 56 K HN 0.370 nan 8.250 nan 0.000 0.470 57 V N 2.995 122.803 119.914 -0.176 0.000 2.376 57 V HA 0.027 4.147 4.120 -0.000 0.000 0.287 57 V C -0.429 175.503 176.094 -0.270 0.000 1.015 57 V CA -0.949 61.152 62.300 -0.331 0.000 0.834 57 V CB 1.317 32.630 31.823 -0.851 0.000 1.001 57 V HN 0.736 nan 8.190 nan 0.000 0.428 58 D N 4.009 124.267 120.400 -0.237 0.000 2.349 58 D HA 0.065 4.705 4.640 -0.000 0.000 0.266 58 D C 1.102 177.322 176.300 -0.133 0.000 1.293 58 D CA 0.229 53.938 54.000 -0.485 0.000 0.926 58 D CB 1.033 41.685 40.800 -0.248 0.000 1.090 58 D HN 0.567 nan 8.370 nan 0.000 0.502 59 I N 3.322 123.807 120.570 -0.141 0.000 2.335 59 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 59 I C 1.041 177.205 176.117 0.079 0.000 1.129 59 I CA 1.068 62.418 61.300 0.084 0.000 1.402 59 I CB 0.314 38.403 38.000 0.147 0.000 1.069 59 I HN 0.339 nan 8.210 nan 0.000 0.424 60 D N 0.107 120.524 120.400 0.029 0.000 2.277 60 D HA -0.152 4.487 4.640 -0.000 0.000 0.208 60 D C 1.266 177.552 176.300 -0.024 0.000 0.962 60 D CA 0.928 54.963 54.000 0.058 0.000 0.865 60 D CB -0.116 40.750 40.800 0.110 0.000 0.939 60 D HN 0.372 nan 8.370 nan 0.000 0.510 61 D N -0.690 119.647 120.400 -0.105 0.000 2.349 61 D HA -0.043 4.597 4.640 -0.000 0.000 0.214 61 D C -0.060 175.840 176.300 -0.666 0.000 1.063 61 D CA 0.355 54.173 54.000 -0.303 0.000 0.847 61 D CB 0.168 40.778 40.800 -0.315 0.000 0.933 61 D HN 0.163 nan 8.370 nan 0.000 0.513 62 H N -0.631 118.438 119.070 -0.001 0.000 2.825 62 H HA 0.160 4.716 4.556 -0.000 0.000 0.226 62 H C 0.916 176.271 175.328 0.045 0.000 1.414 62 H CA -0.004 56.046 56.048 0.004 0.000 1.198 62 H CB 0.306 30.045 29.762 -0.038 0.000 2.013 62 H HN -0.067 nan 8.280 nan 0.000 0.530 63 T N 0.789 115.386 114.554 0.071 0.000 2.699 63 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 63 T C 1.878 176.623 174.700 0.074 0.000 1.036 63 T CA 2.090 64.233 62.100 0.072 0.000 1.147 63 T CB 0.032 68.919 68.868 0.032 0.000 0.862 63 T HN 0.609 nan 8.240 nan 0.000 0.446 64 D N 1.482 121.920 120.400 0.063 0.000 2.104 64 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 64 D C 1.969 178.299 176.300 0.050 0.000 0.994 64 D CA 0.929 54.955 54.000 0.044 0.000 0.830 64 D CB -0.756 40.066 40.800 0.037 0.000 0.959 64 D HN 0.229 nan 8.370 nan 0.000 0.452 65 L N 0.857 122.134 121.223 0.090 0.000 2.093 65 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 65 L C 2.724 179.763 176.870 0.282 0.000 1.085 65 L CA 1.240 56.153 54.840 0.123 0.000 0.755 65 L CB -1.493 40.548 42.059 -0.028 0.000 0.904 65 L HN 0.172 nan 8.230 nan 0.000 0.435 66 A N -0.376 122.598 122.820 0.257 0.000 1.902 66 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 66 A C 2.347 179.931 177.584 -0.001 0.000 1.181 66 A CA 1.694 53.770 52.037 0.065 0.000 0.623 66 A CB -0.622 18.427 19.000 0.081 0.000 0.818 66 A HN 0.358 nan 8.150 nan 0.000 0.443 67 I N -0.733 119.845 120.570 0.015 0.000 2.226 67 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 67 I C 2.576 178.654 176.117 -0.064 0.000 1.100 67 I CA 1.730 63.016 61.300 -0.022 0.000 1.374 67 I CB -0.301 37.690 38.000 -0.015 0.000 1.057 67 I HN 0.556 nan 8.210 nan 0.000 0.413 68 E N 0.692 120.839 120.200 -0.089 0.000 2.058 68 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 68 E C 1.424 177.785 176.600 -0.398 0.000 0.997 68 E CA 1.656 57.900 56.400 -0.260 0.000 0.801 68 E CB -0.033 29.457 29.700 -0.349 0.000 0.746 68 E HN 0.529 nan 8.360 nan 0.000 0.450 69 Y N 0.472 120.737 120.300 -0.057 0.000 2.493 69 Y HA 0.209 4.759 4.550 -0.000 0.000 0.275 69 Y C -0.207 175.614 175.900 -0.131 0.000 1.183 69 Y CA 0.287 58.342 58.100 -0.075 0.000 1.258 69 Y CB 0.439 38.857 38.460 -0.070 0.000 1.108 69 Y HN 0.034 nan 8.280 nan 0.000 0.521 70 E N -0.662 119.515 120.200 -0.038 0.000 2.389 70 E HA -0.175 4.175 4.350 -0.000 0.000 0.243 70 E C -0.833 175.706 176.600 -0.102 0.000 1.154 70 E CA 0.138 56.504 56.400 -0.058 0.000 0.723 70 E CB -1.718 27.962 29.700 -0.035 0.000 1.261 70 E HN 0.050 nan 8.360 nan 0.000 0.390 71 V N 1.819 121.618 119.914 -0.192 0.000 2.405 71 V HA 0.083 4.203 4.120 -0.000 0.000 0.264 71 V C 1.360 177.374 176.094 -0.133 0.000 1.048 71 V CA 1.023 63.152 62.300 -0.286 0.000 0.966 71 V CB 1.277 32.689 31.823 -0.686 0.000 1.015 71 V HN 0.463 nan 8.190 nan 0.000 0.477 72 S N 2.988 118.641 115.700 -0.078 0.000 2.578 72 S HA 0.587 5.057 4.470 -0.000 0.000 0.228 72 S C 0.436 175.047 174.600 0.018 0.000 1.022 72 S CA 0.315 58.503 58.200 -0.020 0.000 0.967 72 S CB 0.672 63.863 63.200 -0.015 0.000 0.914 72 S HN 0.964 nan 8.310 nan 0.000 0.515 73 A N 0.411 123.236 122.820 0.008 0.000 2.527 73 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 73 A C -1.357 176.251 177.584 0.040 0.000 1.117 73 A CA -0.736 51.336 52.037 0.057 0.000 0.723 73 A CB 1.932 20.963 19.000 0.053 0.000 1.313 73 A HN 0.511 nan 8.150 nan 0.000 0.411 74 V N 2.092 122.051 119.914 0.075 0.000 2.656 74 V HA 0.645 4.765 4.120 -0.000 0.000 0.307 74 V C -2.421 173.684 176.094 0.019 0.000 1.051 74 V CA -1.846 60.464 62.300 0.017 0.000 0.893 74 V CB 2.322 34.106 31.823 -0.065 0.000 0.999 74 V HN 0.881 nan 8.190 nan 0.000 0.426 75 P HA 0.402 nan 4.420 nan 0.000 0.275 75 P C -0.892 176.395 177.300 -0.022 0.000 1.227 75 P CA -0.078 63.027 63.100 0.008 0.000 0.781 75 P CB 0.758 32.471 31.700 0.022 0.000 0.906 76 T N 1.415 115.945 114.554 -0.040 0.000 2.881 76 T HA 0.395 4.745 4.350 -0.000 0.000 0.290 76 T C -0.584 174.001 174.700 -0.192 0.000 1.000 76 T CA -0.421 61.588 62.100 -0.151 0.000 0.978 76 T CB 1.182 69.942 68.868 -0.180 0.000 0.997 76 T HN 0.054 nan 8.240 nan 0.000 0.443 77 V N 4.902 124.495 119.914 -0.535 0.000 2.448 77 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 77 V C -0.439 175.474 176.094 -0.303 0.000 1.025 77 V CA -0.835 61.147 62.300 -0.531 0.000 0.859 77 V CB 1.417 32.580 31.823 -1.100 0.000 0.988 77 V HN 0.702 nan 8.190 nan 0.000 0.431 78 L N 4.246 125.446 121.223 -0.038 0.000 2.296 78 L HA 0.796 5.136 4.340 -0.000 0.000 0.286 78 L C 0.359 177.297 176.870 0.113 0.000 1.023 78 L CA -0.635 54.234 54.840 0.049 0.000 0.812 78 L CB 1.723 43.794 42.059 0.019 0.000 1.223 78 L HN 0.693 nan 8.230 nan 0.000 0.421 79 A N 5.392 128.319 122.820 0.179 0.000 2.276 79 A HA 0.792 5.112 4.320 -0.000 0.000 0.300 79 A C -0.278 177.318 177.584 0.019 0.000 1.235 79 A CA -0.363 51.721 52.037 0.078 0.000 0.867 79 A CB 0.532 19.474 19.000 -0.096 0.000 1.137 79 A HN 0.775 nan 8.150 nan 0.000 0.527 80 M N 2.058 121.656 119.600 -0.004 0.000 2.535 80 M HA 0.545 5.025 4.480 -0.000 0.000 0.314 80 M C -0.395 175.893 176.300 -0.019 0.000 1.153 80 M CA -0.404 54.892 55.300 -0.006 0.000 0.924 80 M CB 2.490 35.078 32.600 -0.020 0.000 1.710 80 M HN 0.706 nan 8.290 nan 0.000 0.451 81 K N 1.814 122.208 120.400 -0.009 0.000 2.588 81 K HA 0.348 4.667 4.320 -0.000 0.000 0.250 81 K C -1.029 175.569 176.600 -0.002 0.000 0.972 81 K CA -0.361 55.917 56.287 -0.015 0.000 0.821 81 K CB 0.942 33.427 32.500 -0.025 0.000 1.249 81 K HN 0.833 nan 8.250 nan 0.000 0.442 82 N N 3.065 121.762 118.700 -0.006 0.000 2.721 82 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 82 N C 0.583 176.101 175.510 0.014 0.000 1.072 82 N CA 1.104 54.154 53.050 0.000 0.000 0.710 82 N CB -0.867 37.620 38.487 0.001 0.000 0.993 82 N HN 1.066 nan 8.380 nan 0.000 0.547 83 G N -1.697 107.113 108.800 0.016 0.000 2.258 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.233 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.233 83 G C -0.403 174.553 174.900 0.093 0.000 1.006 83 G CA 0.332 45.460 45.100 0.047 0.000 0.620 83 G HN 0.479 nan 8.290 nan 0.000 0.511 84 D N 0.585 121.031 120.400 0.076 0.000 2.181 84 D HA 0.513 5.153 4.640 -0.000 0.000 0.248 84 D C 0.461 176.820 176.300 0.098 0.000 1.020 84 D CA -0.385 53.675 54.000 0.101 0.000 0.891 84 D CB 2.211 43.051 40.800 0.067 0.000 1.187 84 D HN 0.124 nan 8.370 nan 0.000 0.443 85 V N 1.953 121.952 119.914 0.141 0.000 2.470 85 V HA 0.030 4.149 4.120 -0.000 0.000 0.276 85 V C 1.454 177.592 176.094 0.074 0.000 1.040 85 V CA -0.046 62.321 62.300 0.113 0.000 1.008 85 V CB 1.064 32.986 31.823 0.166 0.000 0.990 85 V HN 0.529 nan 8.190 nan 0.000 0.477 86 V N 0.014 119.952 119.914 0.040 0.000 3.604 86 V HA 0.516 4.636 4.120 -0.000 0.000 0.277 86 V C 0.232 176.332 176.094 0.010 0.000 1.399 86 V CA 0.329 62.638 62.300 0.015 0.000 1.034 86 V CB 0.735 32.548 31.823 -0.016 0.000 0.824 86 V HN 0.748 nan 8.190 nan 0.000 0.439 87 D N 0.476 120.897 120.400 0.035 0.000 2.622 87 D HA 0.563 5.202 4.640 -0.000 0.000 0.255 87 D C -1.398 175.049 176.300 0.245 0.000 1.246 87 D CA -0.240 53.824 54.000 0.108 0.000 0.795 87 D CB 2.870 43.631 40.800 -0.065 0.000 1.369 87 D HN 0.577 nan 8.370 nan 0.000 0.425 88 K N -0.272 120.335 120.400 0.345 0.000 2.597 88 K HA 0.651 4.970 4.320 -0.000 0.000 0.282 88 K C -1.634 175.125 176.600 0.265 0.000 0.975 88 K CA -0.900 55.542 56.287 0.259 0.000 0.867 88 K CB 1.546 34.094 32.500 0.080 0.000 1.465 88 K HN 0.294 nan 8.250 nan 0.000 0.417 89 F N -1.273 118.660 119.950 -0.028 0.000 2.626 89 F HA 0.738 5.265 4.527 0.000 0.000 0.311 89 F C -1.533 174.223 175.800 -0.073 0.000 1.088 89 F CA -1.314 56.636 58.000 -0.084 0.000 0.949 89 F CB 1.547 40.427 39.000 -0.200 0.000 1.322 89 F HN 0.267 nan 8.300 nan 0.000 0.461 90 V N 2.342 122.336 119.914 0.133 0.000 2.581 90 V HA 0.902 5.022 4.120 -0.000 0.000 0.303 90 V C 0.280 176.485 176.094 0.185 0.000 1.041 90 V CA 0.561 62.907 62.300 0.077 0.000 0.907 90 V CB 0.929 32.775 31.823 0.038 0.000 0.994 90 V HN 1.832 nan 8.190 nan 0.000 0.442 91 G N 5.209 114.095 108.800 0.144 0.000 2.660 91 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 91 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 91 G C -0.559 174.445 174.900 0.175 0.000 1.345 91 G CA -0.163 45.014 45.100 0.127 0.000 0.877 91 G HN 0.978 nan 8.290 nan 0.000 0.549 92 I N 1.060 121.673 120.570 0.072 0.000 2.395 92 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 92 I C 0.786 176.844 176.117 -0.098 0.000 1.023 92 I CA -0.102 61.209 61.300 0.018 0.000 1.350 92 I CB 1.210 39.209 38.000 -0.002 0.000 1.409 92 I HN 0.346 nan 8.210 nan 0.000 0.507 93 K N 4.315 124.582 120.400 -0.221 0.000 2.203 93 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 93 K C -0.858 175.623 176.600 -0.198 0.000 0.944 93 K CA -0.896 55.187 56.287 -0.340 0.000 0.829 93 K CB 1.675 33.728 32.500 -0.745 0.000 1.125 93 K HN 0.598 nan 8.250 nan 0.000 0.430 94 D N 0.321 120.628 120.400 -0.156 0.000 2.414 94 D HA -0.024 4.616 4.640 -0.000 0.000 0.251 94 D C 0.638 176.878 176.300 -0.100 0.000 1.252 94 D CA -0.013 53.926 54.000 -0.101 0.000 0.999 94 D CB 0.591 41.347 40.800 -0.073 0.000 1.093 94 D HN 0.476 nan 8.370 nan 0.000 0.515 95 E N -0.770 119.391 120.200 -0.065 0.000 2.077 95 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 95 E C 1.212 177.785 176.600 -0.046 0.000 0.989 95 E CA 1.309 57.679 56.400 -0.050 0.000 0.800 95 E CB -0.043 29.637 29.700 -0.033 0.000 0.746 95 E HN 0.464 nan 8.360 nan 0.000 0.452 96 D N 0.657 121.030 120.400 -0.045 0.000 2.117 96 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 96 D C 1.967 178.244 176.300 -0.039 0.000 0.982 96 D CA 0.950 54.930 54.000 -0.034 0.000 0.828 96 D CB -0.190 40.592 40.800 -0.030 0.000 0.967 96 D HN 0.203 nan 8.370 nan 0.000 0.464 97 Q N -0.063 119.694 119.800 -0.071 0.000 2.124 97 Q HA -0.072 4.267 4.340 -0.000 0.000 0.202 97 Q C 2.394 178.342 176.000 -0.087 0.000 0.977 97 Q CA 0.754 56.499 55.803 -0.096 0.000 0.850 97 Q CB -0.052 28.579 28.738 -0.178 0.000 0.901 97 Q HN 0.319 nan 8.270 nan 0.000 0.429 98 L N 0.149 121.309 121.223 -0.104 0.000 2.109 98 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 98 L C 2.438 179.355 176.870 0.079 0.000 1.086 98 L CA 0.887 55.703 54.840 -0.040 0.000 0.760 98 L CB -0.261 41.766 42.059 -0.055 0.000 0.910 98 L HN 0.208 nan 8.230 nan 0.000 0.437 99 E N 0.919 121.137 120.200 0.030 0.000 2.038 99 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 99 E C 2.149 178.777 176.600 0.046 0.000 1.000 99 E CA 1.720 58.137 56.400 0.029 0.000 0.803 99 E CB -0.171 29.528 29.700 -0.000 0.000 0.750 99 E HN 0.336 nan 8.360 nan 0.000 0.448 100 A N -0.053 122.793 122.820 0.045 0.000 1.917 100 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 100 A C 2.279 179.921 177.584 0.097 0.000 1.182 100 A CA 1.730 53.798 52.037 0.052 0.000 0.633 100 A CB -1.115 17.908 19.000 0.039 0.000 0.819 100 A HN 0.500 nan 8.150 nan 0.000 0.448 101 F N 0.257 120.197 119.950 -0.017 0.000 2.113 101 F HA -0.095 4.432 4.527 -0.001 0.000 0.297 101 F C 1.935 177.755 175.800 0.033 0.000 1.103 101 F CA 1.786 59.799 58.000 0.022 0.000 1.248 101 F CB -0.209 38.819 39.000 0.046 0.000 0.999 101 F HN 0.141 nan 8.300 nan 0.000 0.475 102 L N 0.033 121.355 121.223 0.165 0.000 2.072 102 L HA -0.182 4.157 4.340 -0.000 0.000 0.205 102 L C 2.446 179.296 176.870 -0.033 0.000 1.079 102 L CA 1.314 56.184 54.840 0.050 0.000 0.752 102 L CB -0.680 41.440 42.059 0.103 0.000 0.906 102 L HN 0.011 nan 8.230 nan 0.000 0.436 103 K N 0.195 120.585 120.400 -0.017 0.000 2.097 103 K HA -0.228 4.092 4.320 -0.000 0.000 0.206 103 K C 2.156 178.723 176.600 -0.056 0.000 1.049 103 K CA 1.268 57.535 56.287 -0.032 0.000 0.933 103 K CB -0.062 32.427 32.500 -0.019 0.000 0.717 103 K HN 0.185 nan 8.250 nan 0.000 0.442 104 K N 1.073 121.425 120.400 -0.079 0.000 2.025 104 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 104 K C 2.166 178.683 176.600 -0.138 0.000 1.049 104 K CA 0.838 57.064 56.287 -0.102 0.000 0.933 104 K CB -0.104 32.325 32.500 -0.118 0.000 0.714 104 K HN -0.028 nan 8.250 nan 0.000 0.438 105 L N 1.599 122.694 121.223 -0.212 0.000 2.012 105 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 105 L C 1.819 178.626 176.870 -0.105 0.000 1.073 105 L CA 1.625 56.348 54.840 -0.195 0.000 0.748 105 L CB -0.336 41.577 42.059 -0.243 0.000 0.891 105 L HN 0.256 nan 8.230 nan 0.000 0.431 106 I N -0.743 119.779 120.570 -0.079 0.000 2.087 106 I HA -0.060 4.110 4.170 -0.000 0.000 0.231 106 I C 1.623 177.715 176.117 -0.042 0.000 1.058 106 I CA 1.048 62.319 61.300 -0.049 0.000 1.328 106 I CB -1.094 36.884 38.000 -0.036 0.000 1.079 106 I HN 0.356 nan 8.210 nan 0.000 0.397 107 G N 0.000 108.777 108.800 -0.038 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925