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 3owe_1_M DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGYEASRPSH EQFSLILVSA TPSQSSVYFc ASGVGGTLYF DATA SEQUENCE GAGTRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.039 19.000 0.066 0.000 0.831 3 A N -1.850 121.003 122.820 0.056 0.000 1.633 3 A HA 0.576 4.896 4.320 -0.000 0.000 0.212 3 A C -0.472 177.128 177.584 0.026 0.000 1.823 3 A CA 1.142 53.201 52.037 0.035 0.000 1.343 3 A CB 0.252 19.294 19.000 0.070 0.000 1.309 3 A HN 1.425 nan 8.150 nan 0.000 0.404 4 V N 2.799 122.753 119.914 0.067 0.000 2.325 4 V HA 0.447 4.567 4.120 -0.000 0.000 0.280 4 V C -0.823 175.320 176.094 0.082 0.000 1.016 4 V CA -0.257 62.082 62.300 0.065 0.000 0.818 4 V CB 1.025 32.899 31.823 0.085 0.000 1.019 4 V HN 0.381 nan 8.190 nan 0.000 0.434 5 T N 4.468 119.065 114.554 0.072 0.000 2.767 5 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 5 T C -0.099 174.661 174.700 0.101 0.000 0.973 5 T CA -0.285 61.865 62.100 0.083 0.000 0.996 5 T CB 1.308 70.218 68.868 0.069 0.000 0.927 5 T HN 0.708 nan 8.240 nan 0.000 0.456 6 Q N 3.005 122.878 119.800 0.120 0.000 2.788 6 Q HA 0.371 4.711 4.340 -0.000 0.000 0.261 6 Q C -0.347 175.755 176.000 0.169 0.000 1.029 6 Q CA -0.593 55.312 55.803 0.170 0.000 0.848 6 Q CB 0.372 29.211 28.738 0.169 0.000 1.185 6 Q HN 0.700 nan 8.270 nan 0.000 0.482 7 S N 2.939 118.722 115.700 0.139 0.000 2.537 7 S HA 0.633 5.103 4.470 -0.000 0.000 0.275 7 S C -2.208 172.443 174.600 0.085 0.000 1.272 7 S CA -1.091 57.168 58.200 0.099 0.000 1.050 7 S CB 1.027 64.270 63.200 0.071 0.000 0.961 7 S HN 0.501 nan 8.310 nan 0.000 0.496 8 P HA 0.391 nan 4.420 nan 0.000 0.279 8 P C 0.347 177.686 177.300 0.066 0.000 1.252 8 P CA -0.744 62.384 63.100 0.047 0.000 0.811 8 P CB 0.798 32.511 31.700 0.022 0.000 1.035 9 R N 0.573 121.108 120.500 0.058 0.000 2.115 9 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 9 R C 0.853 177.181 176.300 0.046 0.000 1.100 9 R CA 1.002 57.136 56.100 0.057 0.000 0.980 9 R CB -0.471 29.859 30.300 0.050 0.000 0.875 9 R HN 0.605 nan 8.270 nan 0.000 0.445 10 N N 0.556 119.278 118.700 0.038 0.000 2.336 10 N HA 0.175 4.915 4.740 -0.000 0.000 0.290 10 N C -1.659 173.865 175.510 0.024 0.000 1.058 10 N CA -0.271 52.798 53.050 0.031 0.000 0.865 10 N CB 1.886 40.389 38.487 0.027 0.000 1.581 10 N HN -0.222 nan 8.380 nan 0.000 0.480 11 K N 1.779 122.194 120.400 0.025 0.000 2.562 11 K HA 0.428 4.748 4.320 -0.000 0.000 0.267 11 K C -1.762 174.847 176.600 0.015 0.000 0.938 11 K CA -0.498 55.797 56.287 0.013 0.000 0.840 11 K CB 1.760 34.259 32.500 -0.002 0.000 1.390 11 K HN 0.174 nan 8.250 nan 0.000 0.428 12 V N 1.616 121.534 119.914 0.006 0.000 2.513 12 V HA 0.962 5.082 4.120 -0.000 0.000 0.299 12 V C -0.396 175.696 176.094 -0.004 0.000 1.035 12 V CA -0.852 61.451 62.300 0.005 0.000 0.889 12 V CB 1.209 33.035 31.823 0.004 0.000 0.988 12 V HN 0.840 nan 8.190 nan 0.000 0.440 13 A N 3.305 126.123 122.820 -0.004 0.000 2.515 13 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 13 A C -1.020 176.556 177.584 -0.013 0.000 1.059 13 A CA -0.653 51.375 52.037 -0.015 0.000 0.698 13 A CB 2.130 21.115 19.000 -0.025 0.000 1.289 13 A HN 1.154 nan 8.150 nan 0.000 0.404 14 V N 1.785 121.688 119.914 -0.018 0.000 2.472 14 V HA 0.548 4.668 4.120 -0.000 0.000 0.290 14 V C 0.506 176.586 176.094 -0.024 0.000 1.037 14 V CA -0.017 62.273 62.300 -0.017 0.000 0.908 14 V CB 1.283 33.097 31.823 -0.015 0.000 0.985 14 V HN 1.070 nan 8.190 nan 0.000 0.454 15 T N 5.554 120.095 114.554 -0.022 0.000 2.720 15 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 15 T C 1.274 175.953 174.700 -0.034 0.000 1.021 15 T CA 1.494 63.578 62.100 -0.027 0.000 1.145 15 T CB -0.264 68.592 68.868 -0.021 0.000 1.036 15 T HN 2.100 nan 8.240 nan 0.000 0.479 16 G N 2.466 111.239 108.800 -0.045 0.000 2.166 16 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 16 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 16 G C 0.025 174.893 174.900 -0.052 0.000 0.986 16 G CA 0.635 45.705 45.100 -0.049 0.000 0.683 16 G HN 0.901 nan 8.290 nan 0.000 0.527 17 E N 0.084 120.252 120.200 -0.053 0.000 2.409 17 E HA 0.403 4.753 4.350 -0.000 0.000 0.257 17 E C 0.363 176.918 176.600 -0.074 0.000 1.150 17 E CA -0.418 55.948 56.400 -0.056 0.000 0.942 17 E CB 0.311 29.981 29.700 -0.050 0.000 0.979 17 E HN 0.135 nan 8.360 nan 0.000 0.447 18 K N 3.065 123.421 120.400 -0.074 0.000 2.404 18 K HA 0.235 4.555 4.320 -0.000 0.000 0.257 18 K C -1.583 174.956 176.600 -0.101 0.000 1.026 18 K CA -0.520 55.714 56.287 -0.090 0.000 0.951 18 K CB 0.755 33.208 32.500 -0.077 0.000 1.203 18 K HN 0.286 nan 8.250 nan 0.000 0.446 19 V N 2.943 122.779 119.914 -0.130 0.000 2.394 19 V HA 0.275 4.395 4.120 -0.000 0.000 0.282 19 V C 0.131 176.113 176.094 -0.187 0.000 1.031 19 V CA -0.675 61.536 62.300 -0.148 0.000 0.881 19 V CB 1.484 33.207 31.823 -0.166 0.000 0.982 19 V HN 0.607 nan 8.190 nan 0.000 0.451 20 T N 6.728 121.182 114.554 -0.167 0.000 2.874 20 T HA 0.534 4.884 4.350 -0.000 0.000 0.321 20 T C -0.130 174.449 174.700 -0.202 0.000 1.075 20 T CA -0.268 61.716 62.100 -0.194 0.000 0.966 20 T CB 0.232 69.020 68.868 -0.134 0.000 1.001 20 T HN 0.404 nan 8.240 nan 0.000 0.476 21 L N 2.597 123.621 121.223 -0.332 0.000 2.397 21 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 21 L C 0.710 177.468 176.870 -0.187 0.000 1.148 21 L CA -0.493 54.158 54.840 -0.314 0.000 0.825 21 L CB 0.857 42.539 42.059 -0.629 0.000 1.117 21 L HN 0.521 nan 8.230 nan 0.000 0.456 22 S N 2.027 117.780 115.700 0.088 0.000 2.541 22 S HA 0.627 5.097 4.470 -0.000 0.000 0.280 22 S C -1.220 173.584 174.600 0.340 0.000 1.112 22 S CA -0.633 57.669 58.200 0.170 0.000 0.925 22 S CB 1.821 65.068 63.200 0.077 0.000 1.067 22 S HN 0.786 nan 8.310 nan 0.000 0.479 23 c N 5.086 123.889 118.600 0.339 0.000 2.516 23 c HA 0.648 5.218 4.570 -0.000 0.000 0.338 23 c C -1.169 173.027 174.090 0.178 0.000 1.132 23 c CA -0.181 56.306 56.329 0.262 0.000 1.310 23 c CB 0.943 43.559 42.510 0.176 0.000 1.898 23 c HN 0.958 nan 8.230 nan 0.000 0.452 24 Q N 3.440 123.311 119.800 0.119 0.000 2.353 24 Q HA 0.596 4.936 4.340 -0.000 0.000 0.268 24 Q C -1.062 174.974 176.000 0.061 0.000 1.045 24 Q CA -0.101 55.756 55.803 0.091 0.000 0.811 24 Q CB 2.307 31.092 28.738 0.077 0.000 1.305 24 Q HN 0.926 nan 8.270 nan 0.000 0.447 25 Q N -0.152 119.673 119.800 0.043 0.000 2.458 25 Q HA 0.604 4.944 4.340 -0.000 0.000 0.282 25 Q C -0.054 175.936 176.000 -0.017 0.000 1.106 25 Q CA -0.629 55.177 55.803 0.005 0.000 0.814 25 Q CB 1.648 30.379 28.738 -0.012 0.000 1.425 25 Q HN 0.580 nan 8.270 nan 0.000 0.437 26 T N -2.902 111.612 114.554 -0.067 0.000 3.016 26 T HA 0.221 4.571 4.350 -0.000 0.000 0.271 26 T C 0.142 174.753 174.700 -0.149 0.000 0.968 26 T CA 0.324 62.381 62.100 -0.072 0.000 0.891 26 T CB -0.373 68.469 68.868 -0.044 0.000 1.149 26 T HN 0.631 nan 8.240 nan 0.000 0.524 27 N N 2.922 121.451 118.700 -0.285 0.000 2.512 27 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 27 N C 0.780 176.031 175.510 -0.431 0.000 1.073 27 N CA 0.479 53.209 53.050 -0.533 0.000 0.911 27 N CB -0.201 37.545 38.487 -1.235 0.000 0.964 27 N HN 0.513 nan 8.380 nan 0.000 0.447 28 N N 0.545 119.126 118.700 -0.200 0.000 2.758 28 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 28 N C -1.422 174.176 175.510 0.147 0.000 1.076 28 N CA 0.302 53.331 53.050 -0.034 0.000 0.696 28 N CB -1.529 36.888 38.487 -0.117 0.000 0.979 28 N HN 0.554 nan 8.380 nan 0.000 0.550 29 H N 0.091 119.227 119.070 0.110 0.000 2.502 29 H HA 0.184 4.740 4.556 -0.000 0.000 0.327 29 H C 1.182 176.549 175.328 0.065 0.000 1.099 29 H CA -0.960 55.125 56.048 0.062 0.000 1.323 29 H CB 0.935 30.666 29.762 -0.051 0.000 1.450 29 H HN 0.199 nan 8.280 nan 0.000 0.502 30 N N 1.625 120.433 118.700 0.180 0.000 2.149 30 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 30 N C -0.213 175.225 175.510 -0.120 0.000 1.019 30 N CA 1.077 54.124 53.050 -0.005 0.000 0.857 30 N CB 0.033 38.563 38.487 0.073 0.000 0.997 30 N HN 0.571 nan 8.380 nan 0.000 0.426 31 N N 0.341 119.001 118.700 -0.067 0.000 2.417 31 N HA 0.387 5.127 4.740 -0.000 0.000 0.300 31 N C -0.351 174.958 175.510 -0.335 0.000 1.102 31 N CA -0.077 52.840 53.050 -0.222 0.000 0.886 31 N CB 2.060 40.504 38.487 -0.071 0.000 1.203 31 N HN 0.003 nan 8.380 nan 0.000 0.496 32 M N 1.208 120.384 119.600 -0.705 0.000 2.593 32 M HA 0.462 4.942 4.480 -0.000 0.000 0.290 32 M C -1.623 174.256 176.300 -0.701 0.000 1.244 32 M CA -0.677 54.323 55.300 -0.499 0.000 0.857 32 M CB 2.300 34.654 32.600 -0.411 0.000 1.738 32 M HN 0.416 nan 8.290 nan 0.000 0.461 33 Y N -0.904 119.376 120.300 -0.034 0.000 2.562 33 Y HA 0.516 5.066 4.550 -0.000 0.000 0.345 33 Y C -1.574 174.316 175.900 -0.017 0.000 1.045 33 Y CA -0.812 57.284 58.100 -0.006 0.000 1.028 33 Y CB 1.661 39.951 38.460 -0.284 0.000 1.297 33 Y HN 0.650 nan 8.280 nan 0.000 0.463 34 W N 2.472 123.864 121.300 0.152 0.000 2.683 34 W HA 0.641 5.301 4.660 -0.000 0.000 0.329 34 W C -1.650 174.873 176.519 0.007 0.000 1.037 34 W CA -0.569 56.845 57.345 0.116 0.000 1.232 34 W CB 1.391 30.846 29.460 -0.008 0.000 1.390 34 W HN 0.361 nan 8.180 nan 0.000 0.465 35 Y N 2.010 122.662 120.300 0.586 0.000 2.536 35 Y HA 0.580 5.130 4.550 -0.000 0.000 0.347 35 Y C 0.156 176.305 175.900 0.414 0.000 1.000 35 Y CA -1.813 56.539 58.100 0.419 0.000 1.051 35 Y CB 1.546 40.222 38.460 0.360 0.000 1.259 35 Y HN 0.331 nan 8.280 nan 0.000 0.468 36 R N 1.360 122.043 120.500 0.305 0.000 2.532 36 R HA 0.501 4.841 4.340 -0.000 0.000 0.295 36 R C -1.089 175.241 176.300 0.050 0.000 0.968 36 R CA -0.949 55.110 56.100 -0.068 0.000 0.916 36 R CB 1.796 31.829 30.300 -0.445 0.000 1.124 36 R HN 0.799 nan 8.270 nan 0.000 0.463 37 Q N 2.873 122.690 119.800 0.028 0.000 2.400 37 Q HA 0.176 4.516 4.340 -0.000 0.000 0.255 37 Q C -1.284 174.733 176.000 0.028 0.000 1.008 37 Q CA -0.610 55.253 55.803 0.101 0.000 0.841 37 Q CB 1.328 30.215 28.738 0.248 0.000 1.220 37 Q HN 0.610 nan 8.270 nan 0.000 0.474 38 D N 1.367 121.800 120.400 0.054 0.000 2.388 38 D HA 0.184 4.824 4.640 -0.000 0.000 0.254 38 D C 0.868 177.211 176.300 0.071 0.000 1.111 38 D CA -0.196 53.846 54.000 0.070 0.000 0.993 38 D CB 1.536 42.412 40.800 0.126 0.000 1.118 38 D HN 0.450 nan 8.370 nan 0.000 0.502 39 T N -0.634 113.950 114.554 0.050 0.000 2.668 39 T HA -0.033 4.317 4.350 -0.000 0.000 0.262 39 T C 1.788 176.487 174.700 -0.001 0.000 1.045 39 T CA 1.195 63.308 62.100 0.022 0.000 1.152 39 T CB -0.653 68.222 68.868 0.012 0.000 0.864 39 T HN 0.514 nan 8.240 nan 0.000 0.419 40 G N 2.384 111.171 108.800 -0.021 0.000 2.838 40 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 40 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 40 G C 0.726 175.525 174.900 -0.169 0.000 1.327 40 G CA 1.204 46.214 45.100 -0.151 0.000 0.802 40 G HN 0.562 nan 8.290 nan 0.000 0.658 41 H N -0.912 118.157 119.070 -0.001 0.000 1.924 41 H HA 0.482 5.038 4.556 -0.000 0.000 0.287 41 H C 1.567 176.887 175.328 -0.013 0.000 1.786 41 H CA 0.277 56.324 56.048 -0.002 0.000 1.408 41 H CB -0.164 29.604 29.762 0.011 0.000 1.741 41 H HN 0.469 nan 8.280 nan 0.000 0.601 42 G N -0.921 107.961 108.800 0.137 0.000 2.667 42 G HA2 0.368 4.327 3.960 -0.000 0.000 0.209 42 G HA3 0.368 4.327 3.960 -0.000 0.000 0.209 42 G C -0.791 174.117 174.900 0.013 0.000 1.963 42 G CA -0.510 44.604 45.100 0.023 0.000 0.728 42 G HN 0.288 nan 8.290 nan 0.000 0.807 43 L N 1.863 123.067 121.223 -0.032 0.000 2.294 43 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 43 L C -0.220 176.728 176.870 0.129 0.000 1.015 43 L CA -0.478 54.360 54.840 -0.003 0.000 0.831 43 L CB 1.725 43.617 42.059 -0.279 0.000 1.217 43 L HN 0.212 nan 8.230 nan 0.000 0.420 44 R N 2.595 123.208 120.500 0.188 0.000 2.540 44 R HA 0.584 4.924 4.340 -0.000 0.000 0.287 44 R C -0.924 175.564 176.300 0.313 0.000 0.980 44 R CA -1.033 55.175 56.100 0.179 0.000 0.966 44 R CB 2.263 32.578 30.300 0.026 0.000 1.106 44 R HN 0.294 nan 8.270 nan 0.000 0.480 45 L N 3.013 124.376 121.223 0.234 0.000 2.307 45 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 45 L C 0.144 176.997 176.870 -0.028 0.000 1.051 45 L CA 0.273 55.148 54.840 0.058 0.000 0.804 45 L CB 1.196 43.237 42.059 -0.031 0.000 1.197 45 L HN 0.708 nan 8.230 nan 0.000 0.431 46 I N 2.722 123.248 120.570 -0.074 0.000 3.196 46 I HA 0.198 4.368 4.170 -0.000 0.000 0.248 46 I C 0.180 176.086 176.117 -0.351 0.000 1.105 46 I CA -0.125 61.039 61.300 -0.227 0.000 1.482 46 I CB 0.028 37.818 38.000 -0.351 0.000 1.400 46 I HN 0.485 nan 8.210 nan 0.000 0.464 47 H N -0.784 118.350 119.070 0.107 0.000 2.980 47 H HA 0.463 5.019 4.556 -0.000 0.000 0.367 47 H C -1.558 173.963 175.328 0.322 0.000 1.206 47 H CA -0.574 55.569 56.048 0.157 0.000 1.126 47 H CB 2.318 32.158 29.762 0.130 0.000 1.838 47 H HN 0.007 nan 8.280 nan 0.000 0.552 48 Y N -0.955 119.432 120.300 0.146 0.000 2.705 48 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 48 Y C -0.527 175.082 175.900 -0.486 0.000 1.157 48 Y CA -1.266 56.696 58.100 -0.231 0.000 1.091 48 Y CB 1.430 39.577 38.460 -0.522 0.000 1.301 48 Y HN 0.514 nan 8.280 nan 0.000 0.488 49 S N -0.491 114.741 115.700 -0.780 0.000 2.543 49 S HA 0.420 4.890 4.470 -0.000 0.000 0.273 49 S C -1.858 172.372 174.600 -0.616 0.000 1.152 49 S CA -0.636 57.102 58.200 -0.769 0.000 0.910 49 S CB 0.613 63.253 63.200 -0.934 0.000 1.105 49 S HN 0.642 nan 8.310 nan 0.000 0.465 50 Y N 2.940 123.084 120.300 -0.259 0.000 2.524 50 Y HA 0.579 5.129 4.550 0.000 0.000 0.266 50 Y C 1.404 177.198 175.900 -0.177 0.000 1.180 50 Y CA 0.412 58.409 58.100 -0.170 0.000 1.244 50 Y CB 0.663 39.083 38.460 -0.066 0.000 1.125 50 Y HN 1.131 nan 8.280 nan 0.000 0.524 51 G N -0.931 107.801 108.800 -0.113 0.000 2.337 51 G HA2 0.241 4.201 3.960 -0.000 0.000 0.298 51 G HA3 0.241 4.201 3.960 -0.000 0.000 0.298 51 G C -1.659 173.157 174.900 -0.140 0.000 1.335 51 G CA -0.593 44.433 45.100 -0.123 0.000 0.875 51 G HN 0.081 nan 8.290 nan 0.000 0.579 52 V N 0.276 120.135 119.914 -0.092 0.000 2.614 52 V HA 0.588 4.708 4.120 -0.000 0.000 0.291 52 V C 1.451 177.524 176.094 -0.035 0.000 1.049 52 V CA 1.831 64.095 62.300 -0.060 0.000 1.038 52 V CB 0.802 32.619 31.823 -0.009 0.000 0.980 52 V HN 2.995 nan 8.190 nan 0.000 0.481 53 G N 4.372 113.154 108.800 -0.030 0.000 2.195 53 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 53 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 53 G C 0.064 174.943 174.900 -0.035 0.000 0.984 53 G CA 0.449 45.537 45.100 -0.021 0.000 0.633 53 G HN 1.437 nan 8.290 nan 0.000 0.525 54 N N 0.150 118.813 118.700 -0.062 0.000 2.284 54 N HA 0.682 5.422 4.740 -0.000 0.000 0.300 54 N C -0.345 175.079 175.510 -0.144 0.000 1.047 54 N CA 0.449 53.448 53.050 -0.085 0.000 0.821 54 N CB 1.849 40.296 38.487 -0.067 0.000 1.337 54 N HN 0.548 nan 8.380 nan 0.000 0.482 55 T N -0.072 114.396 114.554 -0.143 0.000 2.916 55 T HA 0.564 4.914 4.350 -0.000 0.000 0.305 55 T C -1.279 173.269 174.700 -0.252 0.000 1.119 55 T CA -0.873 61.120 62.100 -0.179 0.000 1.008 55 T CB 1.740 70.591 68.868 -0.029 0.000 1.129 55 T HN 0.355 nan 8.240 nan 0.000 0.480 56 E N 1.373 121.285 120.200 -0.481 0.000 2.343 56 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 56 E C -0.866 175.543 176.600 -0.318 0.000 0.895 56 E CA -1.013 55.079 56.400 -0.512 0.000 0.767 56 E CB 2.604 31.802 29.700 -0.836 0.000 1.248 56 E HN 0.641 nan 8.360 nan 0.000 0.440 57 K N 0.606 120.977 120.400 -0.048 0.000 2.298 57 K HA 0.367 4.687 4.320 -0.000 0.000 0.280 57 K C 0.585 177.257 176.600 0.120 0.000 1.032 57 K CA -0.143 56.163 56.287 0.033 0.000 0.958 57 K CB 0.925 33.451 32.500 0.044 0.000 0.978 57 K HN 0.585 nan 8.250 nan 0.000 0.472 58 G N 1.260 110.102 108.800 0.070 0.000 2.882 58 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.164 58 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.164 58 G C 0.129 175.055 174.900 0.044 0.000 1.429 58 G CA -0.214 44.973 45.100 0.145 0.000 1.059 58 G HN 0.571 nan 8.290 nan 0.000 0.581 59 D N -0.167 120.246 120.400 0.022 0.000 2.183 59 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 59 D C 1.327 177.622 176.300 -0.009 0.000 0.962 59 D CA 0.868 54.879 54.000 0.018 0.000 0.849 59 D CB 0.276 41.095 40.800 0.030 0.000 0.978 59 D HN 0.377 nan 8.370 nan 0.000 0.488 60 I N -1.701 118.842 120.570 -0.044 0.000 2.697 60 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 60 I C -2.273 173.782 176.117 -0.103 0.000 1.171 60 I CA -1.820 59.452 61.300 -0.045 0.000 1.135 60 I CB 1.993 39.979 38.000 -0.024 0.000 1.445 60 I HN -0.325 nan 8.210 nan 0.000 0.541 61 P HA -0.012 nan 4.420 nan 0.000 0.219 61 P C 0.028 177.412 177.300 0.141 0.000 1.154 61 P CA 0.651 63.618 63.100 -0.222 0.000 0.826 61 P CB 0.068 31.668 31.700 -0.168 0.000 0.795 62 D N 0.344 120.833 120.400 0.148 0.000 2.571 62 D HA 0.184 4.824 4.640 -0.000 0.000 0.231 62 D C 1.774 178.195 176.300 0.203 0.000 1.133 62 D CA 1.969 56.064 54.000 0.158 0.000 0.862 62 D CB -0.357 40.500 40.800 0.095 0.000 1.179 62 D HN 0.270 nan 8.370 nan 0.000 0.474 63 G N 1.139 109.972 108.800 0.056 0.000 2.245 63 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 63 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 63 G C 0.039 174.746 174.900 -0.321 0.000 0.985 63 G CA 0.588 45.589 45.100 -0.165 0.000 0.625 63 G HN 0.514 nan 8.290 nan 0.000 0.536 64 Y N 0.333 120.677 120.300 0.072 0.000 2.567 64 Y HA 0.762 5.312 4.550 -0.000 0.000 0.333 64 Y C 0.737 176.698 175.900 0.102 0.000 1.106 64 Y CA -1.086 57.055 58.100 0.068 0.000 1.157 64 Y CB 1.272 39.795 38.460 0.105 0.000 1.277 64 Y HN 0.184 nan 8.280 nan 0.000 0.490 65 E N 0.273 120.497 120.200 0.039 0.000 2.450 65 E HA 0.873 5.223 4.350 -0.000 0.000 0.272 65 E C -1.437 174.951 176.600 -0.353 0.000 0.967 65 E CA -1.402 54.858 56.400 -0.234 0.000 0.818 65 E CB 2.620 32.229 29.700 -0.152 0.000 1.401 65 E HN 0.653 nan 8.360 nan 0.000 0.450 66 A N 0.436 123.022 122.820 -0.390 0.000 2.601 66 A HA 0.695 5.015 4.320 -0.000 0.000 0.291 66 A C -1.510 175.998 177.584 -0.127 0.000 1.075 66 A CA -0.480 51.368 52.037 -0.315 0.000 0.671 66 A CB 2.056 20.864 19.000 -0.319 0.000 1.277 66 A HN 0.319 nan 8.150 nan 0.000 0.417 67 S N -0.764 114.923 115.700 -0.021 0.000 2.536 67 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 67 S C -1.078 173.680 174.600 0.263 0.000 1.134 67 S CA -0.468 57.778 58.200 0.077 0.000 0.897 67 S CB 1.628 64.829 63.200 0.001 0.000 1.094 67 S HN 1.224 nan 8.310 nan 0.000 0.473 68 R N 4.346 124.961 120.500 0.191 0.000 2.651 68 R HA 0.451 4.791 4.340 -0.000 0.000 0.282 68 R C -2.037 174.302 176.300 0.065 0.000 1.565 68 R CA -1.734 54.467 56.100 0.169 0.000 1.661 68 R CB 0.777 31.083 30.300 0.008 0.000 1.189 68 R HN 0.477 nan 8.270 nan 0.000 0.621 69 P HA -0.047 nan 4.420 nan 0.000 0.230 69 P C -0.719 176.605 177.300 0.040 0.000 1.158 69 P CA 0.711 63.835 63.100 0.041 0.000 0.769 69 P CB 0.369 32.093 31.700 0.039 0.000 0.807 70 S N -3.263 112.466 115.700 0.047 0.000 2.588 70 S HA 0.224 4.694 4.470 -0.000 0.000 0.269 70 S C 0.567 175.196 174.600 0.049 0.000 1.157 70 S CA -0.636 57.597 58.200 0.056 0.000 0.824 70 S CB 0.978 64.217 63.200 0.065 0.000 1.126 70 S HN -0.109 nan 8.310 nan 0.000 0.464 71 H N 1.651 120.724 119.070 0.005 0.000 2.265 71 H HA -0.145 4.411 4.556 -0.000 0.000 0.293 71 H C 2.021 177.349 175.328 0.000 0.000 1.089 71 H CA 2.932 58.977 56.048 -0.005 0.000 1.244 71 H CB 0.147 29.903 29.762 -0.009 0.000 1.355 71 H HN 0.765 nan 8.280 nan 0.000 0.485 72 E N 0.419 120.707 120.200 0.145 0.000 2.482 72 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 72 E C 0.394 177.042 176.600 0.080 0.000 1.047 72 E CA 0.258 56.716 56.400 0.097 0.000 0.869 72 E CB 0.057 29.806 29.700 0.082 0.000 0.836 72 E HN 0.464 nan 8.360 nan 0.000 0.520 73 Q N 0.124 119.978 119.800 0.089 0.000 2.342 73 Q HA 0.487 4.827 4.340 -0.000 0.000 0.267 73 Q C -1.986 174.157 176.000 0.239 0.000 1.038 73 Q CA -0.857 55.029 55.803 0.139 0.000 0.832 73 Q CB 1.297 30.102 28.738 0.112 0.000 1.323 73 Q HN 0.046 nan 8.270 nan 0.000 0.448 74 F N 2.007 122.010 119.950 0.087 0.000 2.607 74 F HA 0.618 5.145 4.527 0.000 0.000 0.322 74 F C -1.567 174.422 175.800 0.315 0.000 1.176 74 F CA -0.525 57.558 58.000 0.138 0.000 0.977 74 F CB 1.804 40.862 39.000 0.097 0.000 1.242 74 F HN 0.569 nan 8.300 nan 0.000 0.465 75 S N 5.788 121.440 115.700 -0.081 0.000 2.503 75 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 75 S C -1.290 172.959 174.600 -0.585 0.000 1.087 75 S CA -0.634 57.446 58.200 -0.200 0.000 1.042 75 S CB 2.075 65.199 63.200 -0.127 0.000 1.043 75 S HN 0.651 nan 8.310 nan 0.000 0.489 76 L N 2.885 123.594 121.223 -0.858 0.000 2.322 76 L HA 0.695 5.035 4.340 -0.000 0.000 0.279 76 L C -1.412 175.139 176.870 -0.532 0.000 1.036 76 L CA -0.331 53.956 54.840 -0.923 0.000 0.807 76 L CB 0.762 41.893 42.059 -1.546 0.000 1.226 76 L HN 0.656 nan 8.230 nan 0.000 0.433 77 I N 5.355 125.725 120.570 -0.333 0.000 2.500 77 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 77 I C -1.250 174.751 176.117 -0.193 0.000 1.063 77 I CA -0.469 60.685 61.300 -0.244 0.000 1.062 77 I CB 1.662 39.545 38.000 -0.196 0.000 1.223 77 I HN 0.340 nan 8.210 nan 0.000 0.435 78 L N 6.756 127.833 121.223 -0.243 0.000 2.265 78 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 78 L C 1.118 177.861 176.870 -0.212 0.000 1.058 78 L CA -0.084 54.578 54.840 -0.296 0.000 0.809 78 L CB 1.297 43.160 42.059 -0.325 0.000 1.179 78 L HN 0.478 nan 8.230 nan 0.000 0.429 79 V N 0.313 120.110 119.914 -0.195 0.000 2.255 79 V HA -0.014 4.106 4.120 -0.000 0.000 0.243 79 V C 0.952 176.975 176.094 -0.117 0.000 1.038 79 V CA 1.126 63.345 62.300 -0.135 0.000 1.008 79 V CB -0.546 31.212 31.823 -0.108 0.000 0.645 79 V HN 0.828 nan 8.190 nan 0.000 0.449 80 S N 0.352 115.980 115.700 -0.121 0.000 2.774 80 S HA 0.762 5.232 4.470 -0.000 0.000 0.297 80 S C -0.337 174.194 174.600 -0.114 0.000 1.143 80 S CA -0.168 57.972 58.200 -0.100 0.000 1.090 80 S CB 1.169 64.325 63.200 -0.074 0.000 1.019 80 S HN 0.854 nan 8.310 nan 0.000 0.482 81 A N 3.788 126.541 122.820 -0.112 0.000 2.545 81 A HA 0.479 4.799 4.320 -0.000 0.000 0.253 81 A C 1.025 178.559 177.584 -0.082 0.000 1.074 81 A CA 0.388 52.357 52.037 -0.113 0.000 0.760 81 A CB -0.692 18.255 19.000 -0.088 0.000 1.005 81 A HN 1.306 nan 8.150 nan 0.000 0.506 82 T N 0.630 115.132 114.554 -0.086 0.000 2.884 82 T HA 0.637 4.987 4.350 -0.000 0.000 0.277 82 T C -1.635 173.056 174.700 -0.015 0.000 0.976 82 T CA -1.183 60.889 62.100 -0.047 0.000 0.956 82 T CB 1.451 70.293 68.868 -0.043 0.000 1.113 82 T HN 0.339 nan 8.240 nan 0.000 0.554 83 P HA 0.035 nan 4.420 nan 0.000 0.220 83 P C 1.633 178.953 177.300 0.033 0.000 1.154 83 P CA 0.895 64.004 63.100 0.015 0.000 0.830 83 P CB -0.232 31.475 31.700 0.011 0.000 0.803 84 S N -0.520 115.200 115.700 0.032 0.000 2.571 84 S HA -0.127 4.343 4.470 -0.000 0.000 0.245 84 S C 1.482 176.132 174.600 0.083 0.000 0.976 84 S CA 0.723 58.953 58.200 0.050 0.000 0.954 84 S CB -1.165 62.062 63.200 0.045 0.000 0.756 84 S HN 0.295 nan 8.310 nan 0.000 0.535 85 Q N 0.930 120.785 119.800 0.092 0.000 2.188 85 Q HA 0.295 4.635 4.340 -0.000 0.000 0.212 85 Q C -0.537 175.590 176.000 0.213 0.000 0.846 85 Q CA -0.269 55.646 55.803 0.188 0.000 0.989 85 Q CB 0.666 29.467 28.738 0.105 0.000 1.114 85 Q HN 0.372 nan 8.270 nan 0.000 0.488 86 S N 1.008 116.780 115.700 0.120 0.000 2.498 86 S HA 0.309 4.779 4.470 -0.000 0.000 0.281 86 S C -0.095 174.544 174.600 0.065 0.000 1.265 86 S CA 0.085 58.345 58.200 0.099 0.000 1.071 86 S CB 0.788 64.022 63.200 0.058 0.000 0.894 86 S HN 0.233 nan 8.310 nan 0.000 0.491 87 S N 1.659 117.393 115.700 0.056 0.000 2.655 87 S HA 0.417 4.887 4.470 -0.000 0.000 0.263 87 S C -1.527 173.028 174.600 -0.076 0.000 1.091 87 S CA -0.764 57.382 58.200 -0.090 0.000 0.865 87 S CB 0.253 63.253 63.200 -0.332 0.000 1.146 87 S HN 0.464 nan 8.310 nan 0.000 0.482 88 V N 1.573 121.384 119.914 -0.171 0.000 2.630 88 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 88 V C -1.406 174.521 176.094 -0.279 0.000 1.046 88 V CA -0.450 61.763 62.300 -0.145 0.000 0.934 88 V CB 1.065 32.804 31.823 -0.140 0.000 1.003 88 V HN 0.805 nan 8.190 nan 0.000 0.451 89 Y N 2.167 122.421 120.300 -0.076 0.000 2.421 89 Y HA 0.697 5.247 4.550 -0.000 0.000 0.339 89 Y C -0.858 175.143 175.900 0.168 0.000 0.996 89 Y CA -0.472 57.745 58.100 0.195 0.000 1.046 89 Y CB 2.268 40.873 38.460 0.242 0.000 1.226 89 Y HN 0.555 nan 8.280 nan 0.000 0.445 90 F N 2.284 122.630 119.950 0.660 0.000 2.520 90 F HA 0.563 5.090 4.527 -0.000 0.000 0.322 90 F C -0.300 175.553 175.800 0.088 0.000 1.103 90 F CA -1.115 57.128 58.000 0.405 0.000 0.926 90 F CB 1.399 40.645 39.000 0.410 0.000 1.154 90 F HN 0.458 nan 8.300 nan 0.000 0.453 91 c N 3.570 122.085 118.600 -0.142 0.000 2.355 91 c HA 0.964 5.534 4.570 -0.000 0.000 0.332 91 c C -0.451 173.520 174.090 -0.197 0.000 1.255 91 c CA -0.142 55.758 56.329 -0.715 0.000 1.792 91 c CB -0.470 41.402 42.510 -1.064 0.000 2.300 91 c HN 0.965 nan 8.230 nan 0.000 0.515 92 A N 3.935 126.635 122.820 -0.199 0.000 2.539 92 A HA 0.880 5.200 4.320 -0.000 0.000 0.296 92 A C -0.458 177.141 177.584 0.026 0.000 1.073 92 A CA -0.102 51.806 52.037 -0.214 0.000 0.700 92 A CB 1.628 20.158 19.000 -0.783 0.000 1.296 92 A HN 1.683 nan 8.150 nan 0.000 0.405 93 S N 0.191 115.942 115.700 0.084 0.000 2.607 93 S HA 0.942 5.412 4.470 -0.000 0.000 0.303 93 S C -0.071 174.663 174.600 0.224 0.000 1.086 93 S CA 0.008 58.326 58.200 0.196 0.000 0.995 93 S CB 1.805 65.127 63.200 0.203 0.000 1.084 93 S HN 2.314 nan 8.310 nan 0.000 0.507 94 G N -0.220 108.626 108.800 0.076 0.000 2.646 94 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 94 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 94 G C -1.377 173.312 174.900 -0.352 0.000 1.445 94 G CA -0.229 44.759 45.100 -0.186 0.000 0.814 94 G HN 1.779 nan 8.290 nan 0.000 0.495 95 V N -1.112 118.607 119.914 -0.325 0.000 2.567 95 V HA 0.867 4.987 4.120 -0.000 0.000 0.298 95 V C 0.902 176.975 176.094 -0.034 0.000 1.047 95 V CA 0.412 62.630 62.300 -0.136 0.000 0.880 95 V CB 0.506 32.252 31.823 -0.129 0.000 1.009 95 V HN 2.708 nan 8.190 nan 0.000 0.429 96 G N 4.569 113.377 108.800 0.014 0.000 2.557 96 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 96 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 96 G C 1.002 175.912 174.900 0.016 0.000 1.162 96 G CA 0.689 45.802 45.100 0.020 0.000 0.964 96 G HN 1.897 nan 8.290 nan 0.000 0.541 97 G N 0.276 109.081 108.800 0.007 0.000 2.403 97 G HA2 0.333 4.293 3.960 -0.000 0.000 0.216 97 G HA3 0.333 4.293 3.960 -0.000 0.000 0.216 97 G C 1.329 176.222 174.900 -0.013 0.000 1.154 97 G CA 2.407 47.504 45.100 -0.004 0.000 0.784 97 G HN 1.913 nan 8.290 nan 0.000 0.538 98 T N -1.335 113.223 114.554 0.007 0.000 2.813 98 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 98 T C -0.673 174.053 174.700 0.043 0.000 1.036 98 T CA -0.179 61.934 62.100 0.022 0.000 1.044 98 T CB 1.593 70.523 68.868 0.104 0.000 0.993 98 T HN 0.231 nan 8.240 nan 0.000 0.535 99 L N 2.511 123.757 121.223 0.040 0.000 2.830 99 L HA 0.362 4.702 4.340 -0.000 0.000 0.259 99 L C -2.023 174.908 176.870 0.102 0.000 0.943 99 L CA -0.580 54.292 54.840 0.053 0.000 0.997 99 L CB 1.450 43.450 42.059 -0.098 0.000 1.427 99 L HN 0.745 nan 8.230 nan 0.000 0.456 100 Y N 4.652 124.924 120.300 -0.047 0.000 2.369 100 Y HA 0.568 5.118 4.550 -0.000 0.000 0.337 100 Y C 0.047 175.918 175.900 -0.048 0.000 0.961 100 Y CA -1.232 56.898 58.100 0.050 0.000 1.186 100 Y CB 0.564 39.100 38.460 0.126 0.000 1.139 100 Y HN 0.306 nan 8.280 nan 0.000 0.494 101 F N 1.147 121.164 119.950 0.112 0.000 2.368 101 F HA 0.687 5.214 4.527 0.000 0.000 0.308 101 F C 1.161 177.036 175.800 0.126 0.000 1.198 101 F CA -0.154 57.889 58.000 0.071 0.000 1.130 101 F CB 0.793 39.731 39.000 -0.103 0.000 1.300 101 F HN 0.548 nan 8.300 nan 0.000 0.537 102 G N -0.793 108.232 108.800 0.374 0.000 2.788 102 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 102 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 102 G C 0.095 175.238 174.900 0.406 0.000 1.305 102 G CA -0.354 44.922 45.100 0.293 0.000 1.005 102 G HN 0.794 nan 8.290 nan 0.000 0.496 103 A N -1.519 121.469 122.820 0.280 0.000 2.067 103 A HA 0.497 4.817 4.320 -0.000 0.000 0.219 103 A C 1.528 179.264 177.584 0.254 0.000 1.158 103 A CA 1.912 54.111 52.037 0.270 0.000 0.661 103 A CB -0.898 18.198 19.000 0.159 0.000 0.801 103 A HN 2.610 nan 8.150 nan 0.000 0.452 104 G N -3.337 105.507 108.800 0.074 0.000 2.555 104 G HA2 0.243 4.203 3.960 -0.000 0.000 0.686 104 G HA3 0.243 4.203 3.960 -0.000 0.000 0.686 104 G C -0.568 174.261 174.900 -0.118 0.000 1.275 104 G CA -0.374 44.476 45.100 -0.418 0.000 0.871 104 G HN 0.742 nan 8.290 nan 0.000 0.603 105 T N 0.523 115.009 114.554 -0.113 0.000 3.031 105 T HA 0.540 4.890 4.350 -0.000 0.000 0.305 105 T C 0.176 174.907 174.700 0.052 0.000 0.985 105 T CA -0.614 61.516 62.100 0.049 0.000 1.008 105 T CB 1.406 70.373 68.868 0.164 0.000 1.005 105 T HN 0.796 nan 8.240 nan 0.000 0.444 106 R N 3.446 123.967 120.500 0.036 0.000 2.308 106 R HA 0.725 5.065 4.340 -0.000 0.000 0.305 106 R C -1.207 175.137 176.300 0.074 0.000 1.053 106 R CA -0.579 55.546 56.100 0.042 0.000 0.957 106 R CB 0.413 30.727 30.300 0.023 0.000 1.022 106 R HN 0.517 nan 8.270 nan 0.000 0.461 107 L N 3.234 124.518 121.223 0.102 0.000 2.526 107 L HA 0.441 4.781 4.340 -0.000 0.000 0.263 107 L C -1.535 175.395 176.870 0.099 0.000 0.943 107 L CA -0.080 54.825 54.840 0.108 0.000 0.859 107 L CB 2.266 44.428 42.059 0.171 0.000 1.313 107 L HN 0.851 nan 8.230 nan 0.000 0.406 108 S N 3.443 119.181 115.700 0.062 0.000 2.599 108 S HA 0.894 5.364 4.470 -0.000 0.000 0.294 108 S C -1.193 173.428 174.600 0.036 0.000 1.094 108 S CA -0.664 57.567 58.200 0.053 0.000 0.931 108 S CB 2.112 65.335 63.200 0.038 0.000 1.093 108 S HN 0.543 nan 8.310 nan 0.000 0.488 109 V N 3.954 123.887 119.914 0.031 0.000 2.325 109 V HA 0.369 4.489 4.120 -0.000 0.000 0.280 109 V C -0.272 175.828 176.094 0.010 0.000 1.016 109 V CA -0.817 61.491 62.300 0.013 0.000 0.818 109 V CB 0.688 32.515 31.823 0.008 0.000 1.019 109 V HN 0.789 nan 8.190 nan 0.000 0.434 110 L N 0.000 121.226 121.223 0.005 0.000 2.949 110 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 110 L CA 0.000 54.842 54.840 0.004 0.000 0.813 110 L CB 0.000 42.061 42.059 0.003 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502