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_C 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 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.087 52.037 0.083 0.000 0.836 2 A CB 0.000 19.081 19.000 0.135 0.000 0.831 3 A N -0.877 121.970 122.820 0.044 0.000 1.632 3 A HA 0.531 4.851 4.320 -0.000 0.000 0.140 3 A C 0.052 177.652 177.584 0.027 0.000 1.521 3 A CA 0.673 52.711 52.037 0.002 0.000 1.881 3 A CB -0.747 18.209 19.000 -0.072 0.000 1.797 3 A HN 1.098 nan 8.150 nan 0.000 1.234 4 V N 2.872 122.808 119.914 0.036 0.000 2.699 4 V HA 0.245 4.365 4.120 -0.000 0.000 0.296 4 V C 0.576 176.707 176.094 0.062 0.000 1.030 4 V CA 1.388 63.715 62.300 0.046 0.000 1.219 4 V CB -0.983 30.881 31.823 0.068 0.000 0.848 4 V HN 0.795 nan 8.190 nan 0.000 0.468 5 T N 5.262 119.847 114.554 0.053 0.000 2.824 5 T HA 0.512 4.862 4.350 -0.000 0.000 0.282 5 T C -0.441 174.305 174.700 0.077 0.000 0.993 5 T CA -0.754 61.385 62.100 0.065 0.000 0.967 5 T CB 1.480 70.383 68.868 0.058 0.000 0.960 5 T HN 0.733 nan 8.240 nan 0.000 0.441 6 Q N 1.968 121.825 119.800 0.094 0.000 2.180 6 Q HA 0.705 5.045 4.340 -0.000 0.000 0.241 6 Q C -0.759 175.319 176.000 0.130 0.000 0.970 6 Q CA -1.104 54.788 55.803 0.150 0.000 0.919 6 Q CB 1.864 30.712 28.738 0.184 0.000 1.222 6 Q HN 0.698 nan 8.270 nan 0.000 0.482 7 S N 0.835 116.625 115.700 0.150 0.000 2.582 7 S HA 0.318 4.788 4.470 -0.000 0.000 0.296 7 S C -2.819 171.822 174.600 0.069 0.000 1.118 7 S CA -1.000 57.255 58.200 0.091 0.000 0.947 7 S CB 1.180 64.427 63.200 0.077 0.000 1.131 7 S HN 0.396 nan 8.310 nan 0.000 0.453 8 P HA 0.395 nan 4.420 nan 0.000 0.274 8 P C 0.329 177.659 177.300 0.050 0.000 1.256 8 P CA -0.525 62.597 63.100 0.037 0.000 0.795 8 P CB 0.620 32.331 31.700 0.018 0.000 1.038 9 R N 0.145 120.670 120.500 0.042 0.000 2.153 9 R HA 0.158 4.498 4.340 -0.000 0.000 0.218 9 R C 0.496 176.815 176.300 0.031 0.000 1.072 9 R CA 0.848 56.971 56.100 0.038 0.000 0.990 9 R CB -0.222 30.098 30.300 0.033 0.000 0.889 9 R HN 0.558 nan 8.270 nan 0.000 0.452 10 N N 0.527 119.244 118.700 0.029 0.000 2.235 10 N HA 0.308 5.048 4.740 -0.000 0.000 0.293 10 N C -1.144 174.379 175.510 0.022 0.000 1.083 10 N CA -0.415 52.651 53.050 0.027 0.000 0.801 10 N CB 3.199 41.700 38.487 0.023 0.000 1.559 10 N HN -0.114 nan 8.380 nan 0.000 0.472 11 K N 0.475 120.890 120.400 0.024 0.000 2.579 11 K HA 0.544 4.864 4.320 -0.000 0.000 0.284 11 K C -1.608 175.004 176.600 0.019 0.000 0.990 11 K CA -0.676 55.619 56.287 0.015 0.000 0.880 11 K CB 2.235 34.735 32.500 0.001 0.000 1.488 11 K HN 0.301 nan 8.250 nan 0.000 0.425 12 V N -0.952 118.968 119.914 0.010 0.000 2.876 12 V HA 1.014 5.134 4.120 -0.000 0.000 0.312 12 V C -0.903 175.192 176.094 0.001 0.000 1.085 12 V CA -0.806 61.500 62.300 0.010 0.000 0.945 12 V CB 1.274 33.103 31.823 0.009 0.000 1.017 12 V HN 0.977 nan 8.190 nan 0.000 0.428 13 A N 2.050 124.869 122.820 -0.000 0.000 2.540 13 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 13 A C -1.304 176.275 177.584 -0.009 0.000 1.083 13 A CA -0.450 51.581 52.037 -0.010 0.000 0.650 13 A CB 1.558 20.546 19.000 -0.020 0.000 1.292 13 A HN 1.604 nan 8.150 nan 0.000 0.435 14 V N 0.007 119.911 119.914 -0.015 0.000 2.581 14 V HA 0.527 4.647 4.120 -0.000 0.000 0.303 14 V C 0.476 176.558 176.094 -0.020 0.000 1.041 14 V CA -0.626 61.665 62.300 -0.014 0.000 0.907 14 V CB 1.389 33.204 31.823 -0.014 0.000 0.994 14 V HN 0.939 nan 8.190 nan 0.000 0.442 15 T N 3.773 118.316 114.554 -0.018 0.000 2.419 15 T HA 0.259 4.609 4.350 -0.000 0.000 0.229 15 T C 1.201 175.883 174.700 -0.030 0.000 1.095 15 T CA 1.568 63.654 62.100 -0.024 0.000 1.402 15 T CB -0.791 68.066 68.868 -0.018 0.000 1.078 15 T HN 1.718 nan 8.240 nan 0.000 0.485 16 G N 2.731 111.507 108.800 -0.040 0.000 2.192 16 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 16 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 16 G C -0.087 174.786 174.900 -0.046 0.000 0.999 16 G CA -0.049 45.025 45.100 -0.044 0.000 0.659 16 G HN 0.770 nan 8.290 nan 0.000 0.503 17 E N 0.633 120.805 120.200 -0.046 0.000 2.392 17 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 17 E C 0.264 176.825 176.600 -0.065 0.000 1.108 17 E CA -0.403 55.968 56.400 -0.049 0.000 0.916 17 E CB 0.389 30.064 29.700 -0.042 0.000 0.989 17 E HN 0.272 nan 8.360 nan 0.000 0.432 18 K N 3.213 123.574 120.400 -0.065 0.000 2.334 18 K HA 0.283 4.603 4.320 -0.000 0.000 0.265 18 K C -1.600 174.948 176.600 -0.087 0.000 1.039 18 K CA -0.637 55.602 56.287 -0.079 0.000 0.920 18 K CB 0.852 33.311 32.500 -0.068 0.000 1.160 18 K HN 0.247 nan 8.250 nan 0.000 0.451 19 V N 3.067 122.913 119.914 -0.113 0.000 2.483 19 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 19 V C -0.320 175.669 176.094 -0.175 0.000 1.035 19 V CA -0.811 61.411 62.300 -0.131 0.000 0.896 19 V CB 1.691 33.431 31.823 -0.139 0.000 0.986 19 V HN 0.781 nan 8.190 nan 0.000 0.447 20 T N 5.928 120.382 114.554 -0.166 0.000 2.864 20 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 20 T C -0.388 174.183 174.700 -0.215 0.000 1.011 20 T CA -0.310 61.673 62.100 -0.196 0.000 0.975 20 T CB 0.666 69.456 68.868 -0.129 0.000 0.962 20 T HN 0.420 nan 8.240 nan 0.000 0.448 21 L N 3.005 124.009 121.223 -0.364 0.000 2.281 21 L HA 0.436 4.776 4.340 -0.000 0.000 0.285 21 L C 0.615 177.387 176.870 -0.163 0.000 1.074 21 L CA -0.533 54.088 54.840 -0.366 0.000 0.817 21 L CB 0.727 42.301 42.059 -0.808 0.000 1.168 21 L HN 0.541 nan 8.230 nan 0.000 0.434 22 S N 1.889 117.625 115.700 0.060 0.000 2.585 22 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 22 S C -0.442 174.404 174.600 0.410 0.000 1.241 22 S CA -0.623 57.696 58.200 0.197 0.000 1.041 22 S CB 1.690 64.961 63.200 0.119 0.000 0.987 22 S HN 0.750 nan 8.310 nan 0.000 0.512 23 c N 3.161 121.997 118.600 0.394 0.000 2.551 23 c HA 0.716 5.286 4.570 -0.000 0.000 0.332 23 c C -0.982 173.198 174.090 0.148 0.000 1.139 23 c CA -0.371 56.093 56.329 0.225 0.000 1.328 23 c CB 0.738 43.239 42.510 -0.015 0.000 1.903 23 c HN 0.965 nan 8.230 nan 0.000 0.459 24 Q N 3.504 123.359 119.800 0.092 0.000 2.365 24 Q HA 0.752 5.092 4.340 -0.000 0.000 0.269 24 Q C -0.820 175.201 176.000 0.035 0.000 1.061 24 Q CA -0.067 55.778 55.803 0.070 0.000 0.816 24 Q CB 1.782 30.559 28.738 0.065 0.000 1.325 24 Q HN 0.863 nan 8.270 nan 0.000 0.446 25 Q N 0.110 119.917 119.800 0.013 0.000 2.528 25 Q HA 0.691 5.031 4.340 -0.000 0.000 0.289 25 Q C -0.430 175.545 176.000 -0.042 0.000 1.091 25 Q CA -0.544 55.244 55.803 -0.024 0.000 0.797 25 Q CB 1.763 30.472 28.738 -0.049 0.000 1.466 25 Q HN 0.622 nan 8.270 nan 0.000 0.436 26 T N -3.590 110.911 114.554 -0.088 0.000 3.209 26 T HA 0.266 4.616 4.350 -0.000 0.000 0.295 26 T C -0.156 174.442 174.700 -0.171 0.000 0.977 26 T CA -0.064 61.984 62.100 -0.087 0.000 0.922 26 T CB -0.563 68.273 68.868 -0.052 0.000 1.152 26 T HN 0.634 nan 8.240 nan 0.000 0.527 27 N N 2.565 121.071 118.700 -0.323 0.000 2.467 27 N HA 0.124 4.864 4.740 -0.000 0.000 0.184 27 N C 0.019 175.245 175.510 -0.472 0.000 1.106 27 N CA -0.173 52.530 53.050 -0.579 0.000 0.892 27 N CB -0.049 37.687 38.487 -1.250 0.000 0.969 27 N HN 0.209 nan 8.380 nan 0.000 0.454 28 N N 0.875 119.463 118.700 -0.186 0.000 2.740 28 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 28 N C -1.225 174.404 175.510 0.198 0.000 1.062 28 N CA 0.842 53.943 53.050 0.084 0.000 0.704 28 N CB -1.665 36.813 38.487 -0.015 0.000 0.968 28 N HN 0.607 nan 8.380 nan 0.000 0.547 29 H N -0.353 118.783 119.070 0.110 0.000 2.481 29 H HA 0.267 4.823 4.556 -0.000 0.000 0.339 29 H C 1.293 176.608 175.328 -0.022 0.000 1.131 29 H CA -0.936 55.138 56.048 0.044 0.000 1.301 29 H CB 0.951 30.702 29.762 -0.018 0.000 1.476 29 H HN 0.045 nan 8.280 nan 0.000 0.529 30 N N 1.079 119.881 118.700 0.170 0.000 2.300 30 N HA -0.069 4.671 4.740 -0.000 0.000 0.179 30 N C -0.294 175.194 175.510 -0.037 0.000 1.016 30 N CA 0.678 53.762 53.050 0.057 0.000 0.876 30 N CB 0.112 38.665 38.487 0.110 0.000 0.979 30 N HN 0.541 nan 8.380 nan 0.000 0.432 31 N N 0.704 119.421 118.700 0.029 0.000 2.487 31 N HA 0.377 5.117 4.740 -0.000 0.000 0.292 31 N C -0.287 175.112 175.510 -0.185 0.000 1.108 31 N CA 0.042 53.056 53.050 -0.061 0.000 0.956 31 N CB 1.958 40.541 38.487 0.159 0.000 1.176 31 N HN -0.005 nan 8.380 nan 0.000 0.484 32 M N 1.292 120.536 119.600 -0.594 0.000 2.531 32 M HA 0.429 4.909 4.480 -0.000 0.000 0.286 32 M C -1.687 174.226 176.300 -0.646 0.000 1.232 32 M CA -0.667 54.381 55.300 -0.419 0.000 0.877 32 M CB 2.280 34.633 32.600 -0.412 0.000 1.726 32 M HN 0.407 nan 8.290 nan 0.000 0.463 33 Y N -0.817 119.511 120.300 0.046 0.000 2.534 33 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 33 Y C -1.586 174.372 175.900 0.096 0.000 1.031 33 Y CA -0.963 57.220 58.100 0.138 0.000 1.022 33 Y CB 1.564 39.985 38.460 -0.065 0.000 1.292 33 Y HN 0.655 nan 8.280 nan 0.000 0.459 34 W N 2.466 123.947 121.300 0.300 0.000 2.554 34 W HA 0.626 5.286 4.660 -0.000 0.000 0.324 34 W C -1.475 175.069 176.519 0.041 0.000 1.018 34 W CA -0.534 56.915 57.345 0.174 0.000 1.243 34 W CB 1.242 30.678 29.460 -0.040 0.000 1.345 34 W HN 0.397 nan 8.180 nan 0.000 0.441 35 Y N 1.890 122.505 120.300 0.524 0.000 2.567 35 Y HA 0.614 5.164 4.550 0.000 0.000 0.333 35 Y C 0.407 176.531 175.900 0.374 0.000 1.106 35 Y CA -1.529 56.793 58.100 0.370 0.000 1.157 35 Y CB 1.470 40.131 38.460 0.335 0.000 1.277 35 Y HN 0.311 nan 8.280 nan 0.000 0.490 36 R N 0.978 121.670 120.500 0.320 0.000 2.664 36 R HA 0.567 4.907 4.340 -0.000 0.000 0.286 36 R C -1.306 175.057 176.300 0.106 0.000 0.967 36 R CA -1.031 55.097 56.100 0.047 0.000 0.933 36 R CB 1.863 32.021 30.300 -0.238 0.000 1.146 36 R HN 0.730 nan 8.270 nan 0.000 0.468 37 Q N 2.066 121.911 119.800 0.076 0.000 2.331 37 Q HA 0.271 4.611 4.340 -0.000 0.000 0.267 37 Q C -1.546 174.483 176.000 0.048 0.000 1.006 37 Q CA -0.639 55.224 55.803 0.101 0.000 0.818 37 Q CB 1.700 30.560 28.738 0.204 0.000 1.276 37 Q HN 0.694 nan 8.270 nan 0.000 0.450 38 D N 2.707 123.149 120.400 0.070 0.000 2.990 38 D HA 0.060 4.700 4.640 -0.000 0.000 0.227 38 D C 0.702 177.073 176.300 0.118 0.000 1.249 38 D CA -0.121 53.935 54.000 0.092 0.000 0.891 38 D CB 2.270 43.137 40.800 0.112 0.000 1.647 38 D HN 0.753 nan 8.370 nan 0.000 0.530 39 T N -1.051 113.544 114.554 0.068 0.000 2.833 39 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 39 T C 1.729 176.409 174.700 -0.033 0.000 1.054 39 T CA 1.343 63.453 62.100 0.017 0.000 1.135 39 T CB -0.166 68.706 68.868 0.006 0.000 0.869 39 T HN 0.447 nan 8.240 nan 0.000 0.466 40 G N -0.600 108.145 108.800 -0.091 0.000 2.848 40 G HA2 0.073 4.033 3.960 -0.000 0.000 0.208 40 G HA3 0.073 4.033 3.960 -0.000 0.000 0.208 40 G C 0.932 175.613 174.900 -0.365 0.000 1.152 40 G CA 0.205 45.141 45.100 -0.273 0.000 0.789 40 G HN 0.717 nan 8.290 nan 0.000 0.531 41 H N -1.512 117.552 119.070 -0.010 0.000 3.170 41 H HA 0.384 4.940 4.556 0.000 0.000 0.264 41 H C 1.681 177.000 175.328 -0.015 0.000 1.113 41 H CA 0.041 56.086 56.048 -0.005 0.000 1.194 41 H CB 1.072 30.839 29.762 0.009 0.000 1.553 41 H HN 0.440 nan 8.280 nan 0.000 0.538 42 G N 1.140 109.977 108.800 0.061 0.000 2.601 42 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 42 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 42 G C -0.365 174.539 174.900 0.006 0.000 1.289 42 G CA -0.339 44.755 45.100 -0.010 0.000 0.920 42 G HN 0.205 nan 8.290 nan 0.000 0.571 43 L N 1.577 122.759 121.223 -0.069 0.000 2.410 43 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 43 L C 1.298 178.253 176.870 0.142 0.000 1.152 43 L CA -0.110 54.716 54.840 -0.023 0.000 0.855 43 L CB 0.459 42.325 42.059 -0.322 0.000 1.129 43 L HN 0.723 nan 8.230 nan 0.000 0.463 44 R N 3.495 124.145 120.500 0.250 0.000 2.621 44 R HA 0.585 4.925 4.340 -0.000 0.000 0.292 44 R C -1.247 175.221 176.300 0.281 0.000 0.969 44 R CA -1.108 55.140 56.100 0.247 0.000 0.887 44 R CB 1.833 32.197 30.300 0.106 0.000 1.180 44 R HN 0.303 nan 8.270 nan 0.000 0.450 45 L N 3.258 124.586 121.223 0.174 0.000 2.349 45 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 45 L C 0.366 177.189 176.870 -0.078 0.000 1.115 45 L CA 0.063 54.844 54.840 -0.099 0.000 0.820 45 L CB 0.714 42.675 42.059 -0.163 0.000 1.135 45 L HN 0.864 nan 8.230 nan 0.000 0.445 46 I N 2.989 123.480 120.570 -0.131 0.000 2.962 46 I HA 0.150 4.320 4.170 -0.000 0.000 0.246 46 I C 0.084 175.963 176.117 -0.396 0.000 1.091 46 I CA -0.017 61.110 61.300 -0.289 0.000 1.469 46 I CB 0.010 37.730 38.000 -0.467 0.000 1.324 46 I HN 0.500 nan 8.210 nan 0.000 0.461 47 H N -0.895 118.253 119.070 0.131 0.000 2.961 47 H HA 0.462 5.018 4.556 0.000 0.000 0.371 47 H C -1.511 174.034 175.328 0.361 0.000 1.190 47 H CA -0.702 55.464 56.048 0.195 0.000 1.138 47 H CB 1.967 31.830 29.762 0.167 0.000 1.816 47 H HN 0.020 nan 8.280 nan 0.000 0.551 48 Y N -1.198 119.188 120.300 0.144 0.000 2.805 48 Y HA 0.715 5.265 4.550 0.000 0.000 0.323 48 Y C -0.601 175.011 175.900 -0.481 0.000 1.279 48 Y CA -1.366 56.583 58.100 -0.251 0.000 1.103 48 Y CB 1.361 39.473 38.460 -0.579 0.000 1.324 48 Y HN 0.488 nan 8.280 nan 0.000 0.498 49 S N -0.425 114.758 115.700 -0.862 0.000 2.592 49 S HA 0.375 4.845 4.470 -0.000 0.000 0.275 49 S C -1.689 172.555 174.600 -0.593 0.000 1.169 49 S CA -0.582 57.125 58.200 -0.822 0.000 0.958 49 S CB 0.249 62.809 63.200 -1.068 0.000 1.095 49 S HN 0.610 nan 8.310 nan 0.000 0.471 50 Y N 3.205 123.329 120.300 -0.293 0.000 2.461 50 Y HA 0.516 5.066 4.550 -0.000 0.000 0.277 50 Y C 1.473 177.286 175.900 -0.146 0.000 1.182 50 Y CA 0.317 58.317 58.100 -0.166 0.000 1.276 50 Y CB 0.468 38.885 38.460 -0.071 0.000 1.087 50 Y HN 0.950 nan 8.280 nan 0.000 0.519 51 G N -1.125 107.639 108.800 -0.060 0.000 2.320 51 G HA2 0.273 4.233 3.960 -0.000 0.000 0.297 51 G HA3 0.273 4.233 3.960 -0.000 0.000 0.297 51 G C -1.553 173.306 174.900 -0.068 0.000 1.344 51 G CA -0.564 44.513 45.100 -0.039 0.000 0.851 51 G HN 0.053 nan 8.290 nan 0.000 0.567 52 V N 0.388 120.295 119.914 -0.011 0.000 2.655 52 V HA 0.533 4.653 4.120 -0.000 0.000 0.300 52 V C 1.525 177.613 176.094 -0.009 0.000 1.044 52 V CA 1.956 64.253 62.300 -0.005 0.000 1.095 52 V CB 0.798 32.647 31.823 0.043 0.000 0.952 52 V HN 2.996 nan 8.190 nan 0.000 0.485 53 G N 4.374 113.166 108.800 -0.012 0.000 2.253 53 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.251 53 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.251 53 G C 0.212 175.088 174.900 -0.039 0.000 0.998 53 G CA 0.582 45.672 45.100 -0.016 0.000 0.621 53 G HN 1.454 nan 8.290 nan 0.000 0.524 54 N N 0.502 119.162 118.700 -0.067 0.000 2.399 54 N HA 0.661 5.401 4.740 -0.000 0.000 0.295 54 N C -0.168 175.237 175.510 -0.174 0.000 1.048 54 N CA 0.559 53.546 53.050 -0.105 0.000 0.886 54 N CB 1.566 39.999 38.487 -0.090 0.000 1.185 54 N HN 0.582 nan 8.380 nan 0.000 0.487 55 T N -0.147 114.290 114.554 -0.196 0.000 2.923 55 T HA 0.549 4.899 4.350 -0.000 0.000 0.311 55 T C -1.269 173.216 174.700 -0.359 0.000 1.183 55 T CA -0.917 61.026 62.100 -0.261 0.000 1.020 55 T CB 1.760 70.565 68.868 -0.106 0.000 1.165 55 T HN 0.357 nan 8.240 nan 0.000 0.482 56 E N 1.097 120.950 120.200 -0.579 0.000 2.367 56 E HA 0.394 4.744 4.350 -0.000 0.000 0.273 56 E C -0.858 175.557 176.600 -0.309 0.000 0.903 56 E CA -0.981 55.053 56.400 -0.610 0.000 0.764 56 E CB 2.462 31.526 29.700 -1.060 0.000 1.252 56 E HN 0.645 nan 8.360 nan 0.000 0.446 57 K N 0.758 121.161 120.400 0.005 0.000 2.322 57 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 57 K C 0.640 177.434 176.600 0.322 0.000 1.042 57 K CA -0.150 56.288 56.287 0.251 0.000 0.958 57 K CB 0.856 33.469 32.500 0.188 0.000 0.984 57 K HN 0.571 nan 8.250 nan 0.000 0.473 58 G N 1.420 110.378 108.800 0.263 0.000 2.504 58 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.257 58 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.257 58 G C 0.257 175.213 174.900 0.094 0.000 1.451 58 G CA -0.342 44.869 45.100 0.185 0.000 1.059 58 G HN 0.655 nan 8.290 nan 0.000 0.550 59 D N -0.501 119.929 120.400 0.050 0.000 2.323 59 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 59 D C 1.111 177.428 176.300 0.029 0.000 0.973 59 D CA 0.846 54.873 54.000 0.046 0.000 0.874 59 D CB 0.453 41.282 40.800 0.047 0.000 0.930 59 D HN 0.398 nan 8.370 nan 0.000 0.521 60 I N -2.417 118.154 120.570 0.001 0.000 2.948 60 I HA 0.255 4.425 4.170 -0.000 0.000 0.308 60 I C -2.432 173.675 176.117 -0.017 0.000 1.478 60 I CA -1.568 59.736 61.300 0.006 0.000 0.843 60 I CB 1.742 39.743 38.000 0.003 0.000 2.100 60 I HN -0.355 nan 8.210 nan 0.000 0.625 61 P HA 0.023 nan 4.420 nan 0.000 0.227 61 P C -0.056 177.342 177.300 0.164 0.000 1.161 61 P CA 0.473 63.520 63.100 -0.088 0.000 0.788 61 P CB 0.108 31.828 31.700 0.032 0.000 0.822 62 D N 0.847 121.336 120.400 0.148 0.000 2.583 62 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 62 D C 1.754 178.120 176.300 0.110 0.000 1.128 62 D CA 2.077 56.151 54.000 0.122 0.000 0.859 62 D CB -0.130 40.715 40.800 0.075 0.000 1.169 62 D HN 0.254 nan 8.370 nan 0.000 0.481 63 G N 1.632 110.441 108.800 0.014 0.000 2.225 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 63 G C -0.023 174.691 174.900 -0.309 0.000 0.988 63 G CA 0.277 45.273 45.100 -0.173 0.000 0.625 63 G HN 0.505 nan 8.290 nan 0.000 0.527 64 Y N 0.620 120.942 120.300 0.037 0.000 2.528 64 Y HA 0.729 5.279 4.550 -0.000 0.000 0.335 64 Y C 0.683 176.704 175.900 0.201 0.000 1.093 64 Y CA -1.036 57.099 58.100 0.058 0.000 1.134 64 Y CB 1.316 39.772 38.460 -0.007 0.000 1.253 64 Y HN 0.177 nan 8.280 nan 0.000 0.478 65 E N 0.524 120.865 120.200 0.236 0.000 2.355 65 E HA 0.879 5.229 4.350 -0.000 0.000 0.261 65 E C -1.259 175.332 176.600 -0.016 0.000 0.943 65 E CA -1.356 55.076 56.400 0.053 0.000 0.806 65 E CB 2.422 32.100 29.700 -0.036 0.000 1.286 65 E HN 0.654 nan 8.360 nan 0.000 0.424 66 A N 0.476 123.186 122.820 -0.182 0.000 2.609 66 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 66 A C -1.382 176.165 177.584 -0.062 0.000 1.096 66 A CA -0.542 51.408 52.037 -0.145 0.000 0.684 66 A CB 2.136 21.097 19.000 -0.064 0.000 1.282 66 A HN 0.327 nan 8.150 nan 0.000 0.412 67 S N -0.817 114.900 115.700 0.028 0.000 2.533 67 S HA 0.655 5.125 4.470 -0.000 0.000 0.271 67 S C -1.110 173.647 174.600 0.262 0.000 1.143 67 S CA -0.490 57.765 58.200 0.092 0.000 0.891 67 S CB 1.573 64.785 63.200 0.019 0.000 1.105 67 S HN 1.133 nan 8.310 nan 0.000 0.468 68 R N 4.609 125.227 120.500 0.197 0.000 2.724 68 R HA 0.453 4.793 4.340 -0.000 0.000 0.284 68 R C -1.930 174.424 176.300 0.089 0.000 1.481 68 R CA -1.790 54.422 56.100 0.188 0.000 1.652 68 R CB 0.732 31.051 30.300 0.031 0.000 1.175 68 R HN 0.485 nan 8.270 nan 0.000 0.613 69 P HA -0.050 nan 4.420 nan 0.000 0.226 69 P C -0.536 176.796 177.300 0.052 0.000 1.153 69 P CA 0.730 63.864 63.100 0.055 0.000 0.777 69 P CB 0.436 32.167 31.700 0.051 0.000 0.794 70 S N -2.902 112.836 115.700 0.063 0.000 2.656 70 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 70 S C 0.730 175.372 174.600 0.071 0.000 1.168 70 S CA -0.548 57.693 58.200 0.068 0.000 0.817 70 S CB 0.941 64.183 63.200 0.070 0.000 1.146 70 S HN -0.085 nan 8.310 nan 0.000 0.475 71 H N 1.318 120.395 119.070 0.010 0.000 2.352 71 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 71 H C 1.722 177.053 175.328 0.005 0.000 1.097 71 H CA 2.648 58.696 56.048 -0.000 0.000 1.311 71 H CB 0.187 29.945 29.762 -0.007 0.000 1.377 71 H HN 0.687 nan 8.280 nan 0.000 0.504 72 E N 0.032 120.271 120.200 0.065 0.000 2.479 72 E HA 0.010 4.360 4.350 -0.000 0.000 0.193 72 E C 0.228 176.851 176.600 0.039 0.000 1.049 72 E CA 0.076 56.495 56.400 0.033 0.000 0.870 72 E CB 0.218 29.957 29.700 0.065 0.000 0.944 72 E HN 0.476 nan 8.360 nan 0.000 0.492 73 Q N 0.167 120.007 119.800 0.067 0.000 2.372 73 Q HA 0.521 4.861 4.340 -0.000 0.000 0.273 73 Q C -2.049 174.104 176.000 0.254 0.000 1.078 73 Q CA -0.888 54.997 55.803 0.137 0.000 0.806 73 Q CB 1.552 30.358 28.738 0.112 0.000 1.332 73 Q HN 0.013 nan 8.270 nan 0.000 0.435 74 F N 1.993 122.006 119.950 0.105 0.000 2.689 74 F HA 0.638 5.165 4.527 -0.000 0.000 0.332 74 F C -1.714 174.317 175.800 0.384 0.000 1.209 74 F CA -0.420 57.679 58.000 0.165 0.000 1.028 74 F CB 1.722 40.779 39.000 0.095 0.000 1.291 74 F HN 0.549 nan 8.300 nan 0.000 0.500 75 S N 6.085 121.758 115.700 -0.045 0.000 2.482 75 S HA 0.739 5.209 4.470 -0.000 0.000 0.303 75 S C -1.242 173.051 174.600 -0.512 0.000 1.091 75 S CA -0.632 57.473 58.200 -0.158 0.000 1.057 75 S CB 2.068 65.217 63.200 -0.084 0.000 1.031 75 S HN 0.673 nan 8.310 nan 0.000 0.485 76 L N 3.208 123.925 121.223 -0.843 0.000 2.343 76 L HA 0.684 5.024 4.340 -0.000 0.000 0.275 76 L C -1.267 175.310 176.870 -0.488 0.000 1.056 76 L CA -0.299 54.038 54.840 -0.837 0.000 0.804 76 L CB 0.716 41.911 42.059 -1.440 0.000 1.203 76 L HN 0.668 nan 8.230 nan 0.000 0.440 77 I N 5.261 125.668 120.570 -0.270 0.000 2.534 77 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 77 I C -1.409 174.632 176.117 -0.126 0.000 1.094 77 I CA -0.612 60.575 61.300 -0.189 0.000 1.055 77 I CB 1.797 39.714 38.000 -0.138 0.000 1.225 77 I HN 0.342 nan 8.210 nan 0.000 0.435 78 L N 6.733 127.851 121.223 -0.176 0.000 2.257 78 L HA 0.288 4.628 4.340 -0.000 0.000 0.290 78 L C 1.252 178.025 176.870 -0.161 0.000 1.044 78 L CA -0.287 54.421 54.840 -0.220 0.000 0.810 78 L CB 1.006 42.904 42.059 -0.269 0.000 1.193 78 L HN 0.552 nan 8.230 nan 0.000 0.425 79 V N 0.602 120.433 119.914 -0.139 0.000 2.220 79 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 79 V C 0.972 177.010 176.094 -0.093 0.000 1.049 79 V CA 1.428 63.669 62.300 -0.099 0.000 1.003 79 V CB -0.662 31.115 31.823 -0.078 0.000 0.634 79 V HN 0.849 nan 8.190 nan 0.000 0.444 80 S N 0.459 116.098 115.700 -0.100 0.000 2.774 80 S HA 0.825 5.295 4.470 -0.000 0.000 0.297 80 S C -0.220 174.319 174.600 -0.101 0.000 1.143 80 S CA -0.188 57.960 58.200 -0.086 0.000 1.090 80 S CB 0.921 64.082 63.200 -0.065 0.000 1.019 80 S HN 1.368 nan 8.310 nan 0.000 0.482 81 A N 3.224 125.986 122.820 -0.097 0.000 2.547 81 A HA 0.541 4.861 4.320 -0.000 0.000 0.233 81 A C 0.854 178.393 177.584 -0.075 0.000 1.067 81 A CA 0.387 52.365 52.037 -0.098 0.000 0.763 81 A CB -0.290 18.668 19.000 -0.070 0.000 1.007 81 A HN 1.703 nan 8.150 nan 0.000 0.506 82 T N -0.802 113.710 114.554 -0.071 0.000 2.912 82 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 82 T C -2.075 172.615 174.700 -0.016 0.000 1.052 82 T CA -1.513 60.561 62.100 -0.044 0.000 0.996 82 T CB 2.081 70.920 68.868 -0.050 0.000 1.070 82 T HN 0.337 nan 8.240 nan 0.000 0.465 83 P HA -0.282 nan 4.420 nan 0.000 0.219 83 P C 1.730 179.043 177.300 0.022 0.000 1.153 83 P CA 2.057 65.163 63.100 0.010 0.000 0.865 83 P CB -0.165 31.539 31.700 0.006 0.000 0.788 84 S N -0.964 114.747 115.700 0.017 0.000 2.507 84 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 84 S C 1.688 176.320 174.600 0.054 0.000 0.988 84 S CA 0.568 58.785 58.200 0.028 0.000 0.944 84 S CB -0.997 62.214 63.200 0.019 0.000 0.762 84 S HN 0.320 nan 8.310 nan 0.000 0.526 85 Q N 1.218 121.055 119.800 0.062 0.000 2.320 85 Q HA 0.292 4.632 4.340 -0.000 0.000 0.201 85 Q C -0.192 175.924 176.000 0.194 0.000 0.910 85 Q CA -0.150 55.746 55.803 0.156 0.000 0.946 85 Q CB 0.180 28.971 28.738 0.087 0.000 1.062 85 Q HN 0.372 nan 8.270 nan 0.000 0.503 86 S N 0.927 116.690 115.700 0.104 0.000 2.531 86 S HA 0.319 4.789 4.470 -0.000 0.000 0.279 86 S C -0.129 174.489 174.600 0.029 0.000 1.305 86 S CA -0.013 58.239 58.200 0.087 0.000 1.058 86 S CB 0.913 64.144 63.200 0.052 0.000 0.899 86 S HN 0.211 nan 8.310 nan 0.000 0.493 87 S N 1.564 117.256 115.700 -0.014 0.000 2.663 87 S HA 0.393 4.863 4.470 -0.000 0.000 0.264 87 S C -1.755 172.732 174.600 -0.189 0.000 1.112 87 S CA -0.666 57.430 58.200 -0.173 0.000 0.823 87 S CB 0.480 63.409 63.200 -0.451 0.000 1.111 87 S HN 0.393 nan 8.310 nan 0.000 0.476 88 V N 2.562 122.351 119.914 -0.209 0.000 2.417 88 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 88 V C -1.392 174.587 176.094 -0.193 0.000 1.024 88 V CA -0.368 61.857 62.300 -0.125 0.000 0.861 88 V CB 0.887 32.708 31.823 -0.002 0.000 0.985 88 V HN 0.770 nan 8.190 nan 0.000 0.436 89 Y N 4.175 124.492 120.300 0.029 0.000 2.330 89 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 89 Y C -0.326 175.674 175.900 0.168 0.000 1.036 89 Y CA -0.392 57.841 58.100 0.222 0.000 1.125 89 Y CB 1.549 40.144 38.460 0.224 0.000 1.194 89 Y HN 0.509 nan 8.280 nan 0.000 0.469 90 F N 2.143 122.452 119.950 0.598 0.000 2.520 90 F HA 0.514 5.041 4.527 -0.000 0.000 0.322 90 F C -0.187 175.773 175.800 0.266 0.000 1.103 90 F CA -0.932 57.315 58.000 0.413 0.000 0.926 90 F CB 1.308 40.522 39.000 0.356 0.000 1.154 90 F HN 0.463 nan 8.300 nan 0.000 0.453 91 c N 3.261 121.827 118.600 -0.057 0.000 2.391 91 c HA 0.976 5.546 4.570 -0.000 0.000 0.339 91 c C -0.435 173.552 174.090 -0.172 0.000 1.205 91 c CA -0.121 55.821 56.329 -0.645 0.000 1.937 91 c CB -0.041 41.766 42.510 -1.172 0.000 2.341 91 c HN 0.991 nan 8.230 nan 0.000 0.516 92 A N 3.255 125.977 122.820 -0.164 0.000 2.587 92 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 92 A C -0.524 177.089 177.584 0.048 0.000 1.087 92 A CA 0.030 51.925 52.037 -0.237 0.000 0.692 92 A CB 1.472 19.962 19.000 -0.850 0.000 1.291 92 A HN 1.770 nan 8.150 nan 0.000 0.407 93 S N -0.056 115.694 115.700 0.083 0.000 2.689 93 S HA 0.960 5.430 4.470 -0.000 0.000 0.306 93 S C -0.053 174.691 174.600 0.240 0.000 1.104 93 S CA -0.059 58.275 58.200 0.224 0.000 0.973 93 S CB 1.847 65.186 63.200 0.230 0.000 1.121 93 S HN 2.388 nan 8.310 nan 0.000 0.523 94 G N -0.688 108.209 108.800 0.161 0.000 2.673 94 G HA2 0.570 4.530 3.960 -0.000 0.000 0.292 94 G HA3 0.570 4.530 3.960 -0.000 0.000 0.292 94 G C -0.463 174.275 174.900 -0.272 0.000 1.450 94 G CA -0.116 44.946 45.100 -0.063 0.000 0.837 94 G HN 1.298 nan 8.290 nan 0.000 0.505 95 V N -0.308 119.436 119.914 -0.283 0.000 4.178 95 V HA 0.511 4.631 4.120 -0.000 0.000 0.173 95 V C 2.003 178.075 176.094 -0.037 0.000 1.265 95 V CA 1.245 63.457 62.300 -0.147 0.000 1.269 95 V CB -0.564 31.170 31.823 -0.148 0.000 1.466 95 V HN 1.020 nan 8.190 nan 0.000 0.573 96 G N 0.535 109.321 108.800 -0.023 0.000 3.078 96 G HA2 0.323 4.283 3.960 -0.000 0.000 0.163 96 G HA3 0.323 4.283 3.960 -0.000 0.000 0.163 96 G C 1.064 175.962 174.900 -0.003 0.000 1.894 96 G CA 0.498 45.597 45.100 -0.001 0.000 0.951 96 G HN 0.817 nan 8.290 nan 0.000 0.446 97 G N -0.254 108.541 108.800 -0.008 0.000 3.440 97 G HA2 0.372 4.332 3.960 -0.000 0.000 0.263 97 G HA3 0.372 4.332 3.960 -0.000 0.000 0.263 97 G C 0.450 175.328 174.900 -0.037 0.000 1.236 97 G CA 0.732 45.821 45.100 -0.019 0.000 0.927 97 G HN 0.708 nan 8.290 nan 0.000 0.530 98 T N -0.401 114.135 114.554 -0.030 0.000 2.829 98 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 98 T C -1.000 173.669 174.700 -0.052 0.000 0.990 98 T CA -0.647 61.422 62.100 -0.052 0.000 1.028 98 T CB 1.673 70.530 68.868 -0.018 0.000 0.951 98 T HN -0.072 nan 8.240 nan 0.000 0.460 99 L N 4.484 125.624 121.223 -0.137 0.000 2.386 99 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 99 L C -1.675 175.075 176.870 -0.200 0.000 0.993 99 L CA -0.857 53.908 54.840 -0.125 0.000 0.819 99 L CB 1.881 43.850 42.059 -0.150 0.000 1.294 99 L HN 0.761 nan 8.230 nan 0.000 0.414 100 Y N 4.031 124.249 120.300 -0.137 0.000 2.426 100 Y HA 0.489 5.039 4.550 -0.000 0.000 0.325 100 Y C -0.410 175.413 175.900 -0.129 0.000 0.989 100 Y CA -0.668 57.428 58.100 -0.007 0.000 1.284 100 Y CB 0.933 39.441 38.460 0.079 0.000 1.104 100 Y HN 0.326 nan 8.280 nan 0.000 0.481 101 F N 1.125 121.136 119.950 0.101 0.000 2.380 101 F HA 0.599 5.126 4.527 0.000 0.000 0.325 101 F C 1.215 177.109 175.800 0.157 0.000 1.136 101 F CA -0.132 57.931 58.000 0.105 0.000 1.171 101 F CB 0.708 39.704 39.000 -0.007 0.000 1.230 101 F HN 0.504 nan 8.300 nan 0.000 0.554 102 G N -0.293 108.723 108.800 0.360 0.000 2.753 102 G HA2 0.505 4.465 3.960 -0.000 0.000 0.285 102 G HA3 0.505 4.465 3.960 -0.000 0.000 0.285 102 G C 0.315 175.442 174.900 0.380 0.000 1.344 102 G CA -0.325 44.943 45.100 0.279 0.000 1.050 102 G HN 0.803 nan 8.290 nan 0.000 0.532 103 A N -1.782 121.173 122.820 0.226 0.000 2.119 103 A HA 0.530 4.850 4.320 -0.000 0.000 0.216 103 A C 1.443 179.080 177.584 0.088 0.000 1.152 103 A CA 1.677 53.840 52.037 0.209 0.000 0.708 103 A CB -0.854 18.220 19.000 0.123 0.000 0.805 103 A HN 2.525 nan 8.150 nan 0.000 0.460 104 G N -3.038 105.646 108.800 -0.194 0.000 2.555 104 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 104 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 104 G C -0.573 174.158 174.900 -0.281 0.000 1.275 104 G CA -0.366 44.252 45.100 -0.804 0.000 0.871 104 G HN 0.739 nan 8.290 nan 0.000 0.603 105 T N 0.554 114.971 114.554 -0.228 0.000 3.143 105 T HA 0.534 4.884 4.350 -0.000 0.000 0.312 105 T C 0.048 174.770 174.700 0.036 0.000 0.986 105 T CA -0.639 61.462 62.100 0.002 0.000 1.024 105 T CB 1.480 70.431 68.868 0.139 0.000 1.030 105 T HN 0.732 nan 8.240 nan 0.000 0.448 106 R N 2.690 123.207 120.500 0.027 0.000 2.308 106 R HA 0.750 5.090 4.340 -0.000 0.000 0.305 106 R C -1.107 175.239 176.300 0.075 0.000 1.053 106 R CA -0.605 55.518 56.100 0.040 0.000 0.957 106 R CB 0.522 30.836 30.300 0.024 0.000 1.022 106 R HN 0.536 nan 8.270 nan 0.000 0.461 107 L N 2.112 123.397 121.223 0.104 0.000 2.493 107 L HA 0.497 4.837 4.340 -0.000 0.000 0.265 107 L C -1.532 175.396 176.870 0.097 0.000 0.954 107 L CA -0.070 54.840 54.840 0.116 0.000 0.844 107 L CB 2.379 44.556 42.059 0.198 0.000 1.302 107 L HN 0.589 nan 8.230 nan 0.000 0.405 108 S N 3.060 118.798 115.700 0.063 0.000 2.526 108 S HA 0.835 5.305 4.470 -0.000 0.000 0.293 108 S C -1.358 173.264 174.600 0.036 0.000 1.092 108 S CA -0.486 57.742 58.200 0.048 0.000 0.980 108 S CB 1.757 64.977 63.200 0.032 0.000 1.048 108 S HN 0.495 nan 8.310 nan 0.000 0.483 109 V N 6.201 126.134 119.914 0.032 0.000 2.304 109 V HA 0.405 4.525 4.120 -0.000 0.000 0.278 109 V C -0.194 175.906 176.094 0.010 0.000 1.018 109 V CA -0.744 61.566 62.300 0.016 0.000 0.814 109 V CB 0.987 32.818 31.823 0.014 0.000 1.021 109 V HN 0.738 nan 8.190 nan 0.000 0.440 110 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 0.003 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