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 3ag3_1_S DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -1.492 114.208 115.700 -0.001 0.000 2.615 2 S HA 0.863 5.333 4.470 -0.000 0.000 0.269 2 S C -0.188 174.412 174.600 -0.001 0.000 1.161 2 S CA 0.241 58.441 58.200 -0.001 0.000 0.817 2 S CB 1.215 64.415 63.200 -0.001 0.000 1.131 2 S HN 2.236 nan 8.310 nan 0.000 0.467 3 G N -0.996 107.803 108.800 -0.001 0.000 2.324 3 G HA2 0.613 4.573 3.960 -0.000 0.000 0.293 3 G HA3 0.613 4.573 3.960 -0.000 0.000 0.293 3 G C -0.339 174.561 174.900 -0.001 0.000 1.297 3 G CA 0.010 45.109 45.100 -0.001 0.000 0.853 3 G HN 1.442 nan 8.290 nan 0.000 0.535 4 G N -2.421 106.379 108.800 -0.001 0.000 3.356 4 G HA2 0.723 4.683 3.960 -0.000 0.000 0.178 4 G HA3 0.723 4.683 3.960 -0.000 0.000 0.178 4 G C 1.031 175.930 174.900 -0.001 0.000 1.130 4 G CA 0.979 46.078 45.100 -0.001 0.000 0.800 4 G HN 2.453 nan 8.290 nan 0.000 0.669 5 G N -2.158 106.641 108.800 -0.001 0.000 2.195 5 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.224 5 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.224 5 G C 0.078 174.977 174.900 -0.002 0.000 0.990 5 G CA 0.344 45.444 45.100 -0.002 0.000 0.639 5 G HN 1.266 nan 8.290 nan 0.000 0.514 6 V N 3.590 123.502 119.914 -0.002 0.000 2.407 6 V HA 0.536 4.656 4.120 -0.000 0.000 0.278 6 V C -1.030 175.063 176.094 -0.002 0.000 1.037 6 V CA -1.329 60.970 62.300 -0.002 0.000 0.900 6 V CB 1.332 33.153 31.823 -0.002 0.000 0.983 6 V HN 0.287 nan 8.190 nan 0.000 0.459 7 P HA 0.258 nan 4.420 nan 0.000 0.270 7 P C -0.187 177.111 177.300 -0.003 0.000 1.223 7 P CA -0.103 62.995 63.100 -0.003 0.000 0.785 7 P CB 0.345 32.043 31.700 -0.004 0.000 0.923 8 T N -2.648 111.904 114.554 -0.003 0.000 2.948 8 T HA 0.252 4.602 4.350 -0.000 0.000 0.285 8 T C 0.727 175.425 174.700 -0.003 0.000 1.019 8 T CA -0.659 61.439 62.100 -0.003 0.000 1.013 8 T CB 0.992 69.859 68.868 -0.002 0.000 1.117 8 T HN 0.158 nan 8.240 nan 0.000 0.533 9 D N 0.073 120.471 120.400 -0.003 0.000 2.178 9 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 9 D C 1.851 178.149 176.300 -0.003 0.000 0.980 9 D CA 1.168 55.165 54.000 -0.004 0.000 0.842 9 D CB -0.193 40.605 40.800 -0.004 0.000 0.948 9 D HN 0.832 nan 8.370 nan 0.000 0.472 10 E N 1.411 121.610 120.200 -0.002 0.000 2.118 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 10 E C 1.653 178.251 176.600 -0.002 0.000 0.992 10 E CA 1.419 57.819 56.400 -0.001 0.000 0.804 10 E CB -0.066 29.633 29.700 -0.000 0.000 0.741 10 E HN 0.333 nan 8.360 nan 0.000 0.458 11 E N -0.706 119.493 120.200 -0.002 0.000 2.112 11 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 11 E C 1.824 178.421 176.600 -0.004 0.000 0.979 11 E CA 1.179 57.577 56.400 -0.003 0.000 0.814 11 E CB 0.070 29.768 29.700 -0.003 0.000 0.762 11 E HN 0.329 nan 8.360 nan 0.000 0.460 12 Q N -0.372 119.425 119.800 -0.004 0.000 2.143 12 Q HA 0.252 4.592 4.340 -0.000 0.000 0.242 12 Q C -0.235 175.760 176.000 -0.007 0.000 0.790 12 Q CA -0.068 55.732 55.803 -0.006 0.000 0.954 12 Q CB 0.853 29.588 28.738 -0.005 0.000 1.155 12 Q HN 0.112 nan 8.270 nan 0.000 0.474 13 A N 0.613 123.428 122.820 -0.008 0.000 2.520 13 A HA 0.391 4.711 4.320 -0.000 0.000 0.235 13 A C 0.123 177.700 177.584 -0.012 0.000 1.065 13 A CA 0.779 52.809 52.037 -0.011 0.000 0.764 13 A CB 0.674 19.667 19.000 -0.011 0.000 1.002 13 A HN 0.264 nan 8.150 nan 0.000 0.502 14 T N -0.110 114.433 114.554 -0.017 0.000 2.778 14 T HA 0.650 5.000 4.350 -0.000 0.000 0.293 14 T C 0.664 175.348 174.700 -0.026 0.000 1.144 14 T CA 1.137 63.227 62.100 -0.016 0.000 1.010 14 T CB 0.725 69.585 68.868 -0.013 0.000 1.325 14 T HN 2.606 nan 8.240 nan 0.000 0.515 15 G N 1.161 109.946 108.800 -0.023 0.000 2.594 15 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.297 15 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.297 15 G C 0.831 175.695 174.900 -0.060 0.000 1.273 15 G CA 0.586 45.665 45.100 -0.035 0.000 0.974 15 G HN 1.110 nan 8.290 nan 0.000 0.552 16 L N 0.892 122.052 121.223 -0.106 0.000 2.141 16 L HA 0.112 4.452 4.340 -0.000 0.000 0.209 16 L C 2.652 179.418 176.870 -0.172 0.000 1.094 16 L CA 2.945 57.665 54.840 -0.199 0.000 0.763 16 L CB -0.658 41.232 42.059 -0.281 0.000 0.908 16 L HN 0.815 nan 8.230 nan 0.000 0.437 17 E N -0.454 119.680 120.200 -0.109 0.000 2.085 17 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 17 E C 2.406 178.976 176.600 -0.049 0.000 0.994 17 E CA 1.428 57.782 56.400 -0.076 0.000 0.801 17 E CB -0.158 29.511 29.700 -0.052 0.000 0.743 17 E HN 0.494 nan 8.360 nan 0.000 0.453 18 R N 0.350 120.828 120.500 -0.037 0.000 2.090 18 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 18 R C 2.083 178.385 176.300 0.004 0.000 1.110 18 R CA 1.478 57.570 56.100 -0.014 0.000 0.973 18 R CB 0.007 30.301 30.300 -0.009 0.000 0.869 18 R HN 0.240 nan 8.270 nan 0.000 0.440 19 E N -0.109 120.092 120.200 0.002 0.000 2.058 19 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 19 E C 1.979 178.636 176.600 0.096 0.000 0.997 19 E CA 1.747 58.188 56.400 0.068 0.000 0.801 19 E CB -0.075 29.691 29.700 0.110 0.000 0.746 19 E HN 0.160 nan 8.360 nan 0.000 0.450 20 V N 1.472 121.401 119.914 0.025 0.000 2.343 20 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 20 V C 2.365 178.494 176.094 0.058 0.000 1.051 20 V CA 1.810 64.153 62.300 0.071 0.000 1.036 20 V CB -0.398 31.419 31.823 -0.009 0.000 0.654 20 V HN 0.331 nan 8.190 nan 0.000 0.451 21 M N -0.862 118.755 119.600 0.027 0.000 2.117 21 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 21 M C 2.061 178.379 176.300 0.031 0.000 1.065 21 M CA 1.946 57.259 55.300 0.022 0.000 1.114 21 M CB -0.087 32.518 32.600 0.008 0.000 1.361 21 M HN 0.262 nan 8.290 nan 0.000 0.408 22 L N -0.454 120.792 121.223 0.037 0.000 2.109 22 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 22 L C 2.695 179.593 176.870 0.046 0.000 1.086 22 L CA 0.927 55.787 54.840 0.035 0.000 0.760 22 L CB -0.859 41.220 42.059 0.033 0.000 0.910 22 L HN 0.364 nan 8.230 nan 0.000 0.437 23 A N 0.180 123.043 122.820 0.071 0.000 1.933 23 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 23 A C 2.509 180.126 177.584 0.055 0.000 1.175 23 A CA 1.622 53.703 52.037 0.074 0.000 0.628 23 A CB -0.546 18.518 19.000 0.108 0.000 0.814 23 A HN 0.389 nan 8.150 nan 0.000 0.444 24 A N -0.138 122.714 122.820 0.053 0.000 1.930 24 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 24 A C 2.232 179.833 177.584 0.029 0.000 1.175 24 A CA 1.599 53.660 52.037 0.039 0.000 0.627 24 A CB -0.486 18.536 19.000 0.036 0.000 0.815 24 A HN 0.574 nan 8.150 nan 0.000 0.443 25 R N 0.104 120.620 120.500 0.026 0.000 2.148 25 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 25 R C 1.234 177.545 176.300 0.019 0.000 1.103 25 R CA 1.615 57.727 56.100 0.019 0.000 0.983 25 R CB -0.174 30.136 30.300 0.016 0.000 0.874 25 R HN 0.462 nan 8.270 nan 0.000 0.451 26 K N -0.666 119.748 120.400 0.024 0.000 2.444 26 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 26 K C 0.605 177.218 176.600 0.022 0.000 1.024 26 K CA 0.512 56.813 56.287 0.023 0.000 1.077 26 K CB 0.626 33.143 32.500 0.029 0.000 0.833 26 K HN 0.413 nan 8.250 nan 0.000 0.517 27 G N 2.087 110.900 108.800 0.022 0.000 2.176 27 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 27 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 27 G C -0.346 174.566 174.900 0.020 0.000 1.024 27 G CA 0.164 45.275 45.100 0.020 0.000 0.755 27 G HN 0.346 nan 8.290 nan 0.000 0.507 28 Q N -0.897 118.918 119.800 0.025 0.000 2.241 28 Q HA 0.602 4.942 4.340 -0.000 0.000 0.262 28 Q C -0.607 175.406 176.000 0.022 0.000 1.014 28 Q CA -0.730 55.084 55.803 0.019 0.000 0.885 28 Q CB 1.486 30.238 28.738 0.024 0.000 1.311 28 Q HN 0.121 nan 8.270 nan 0.000 0.461 29 D N 0.472 120.874 120.400 0.003 0.000 2.879 29 D HA 0.202 4.842 4.640 -0.000 0.000 0.351 29 D C -1.879 174.389 176.300 -0.053 0.000 1.239 29 D CA -1.642 52.361 54.000 0.006 0.000 0.771 29 D CB 0.743 41.550 40.800 0.012 0.000 1.176 29 D HN 0.258 nan 8.370 nan 0.000 0.496 30 P HA -0.106 nan 4.420 nan 0.000 0.222 30 P C 0.528 177.508 177.300 -0.535 0.000 1.147 30 P CA 0.749 63.639 63.100 -0.351 0.000 0.790 30 P CB 0.060 31.472 31.700 -0.479 0.000 0.780 31 Y N -0.400 119.897 120.300 -0.004 0.000 2.571 31 Y HA 0.247 4.797 4.550 -0.000 0.000 0.275 31 Y C 0.719 176.614 175.900 -0.010 0.000 1.179 31 Y CA -0.419 57.676 58.100 -0.008 0.000 1.242 31 Y CB -0.548 37.910 38.460 -0.004 0.000 1.126 31 Y HN -0.096 nan 8.280 nan 0.000 0.524 32 N N 0.274 119.005 118.700 0.052 0.000 2.776 32 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 32 N C 0.710 176.249 175.510 0.049 0.000 1.111 32 N CA 0.880 53.950 53.050 0.033 0.000 0.711 32 N CB -1.393 37.105 38.487 0.019 0.000 1.065 32 N HN 0.482 nan 8.380 nan 0.000 0.556 33 I N -0.155 120.452 120.570 0.062 0.000 2.439 33 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 33 I C 1.132 177.268 176.117 0.031 0.000 1.139 33 I CA 1.010 62.339 61.300 0.050 0.000 1.438 33 I CB 0.109 38.144 38.000 0.057 0.000 1.085 33 I HN 0.102 nan 8.210 nan 0.000 0.427 34 L N 0.538 121.777 121.223 0.026 0.000 2.334 34 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 34 L C 0.161 177.039 176.870 0.015 0.000 1.020 34 L CA -0.855 53.996 54.840 0.019 0.000 0.812 34 L CB 1.498 43.567 42.059 0.017 0.000 1.264 34 L HN -0.040 nan 8.230 nan 0.000 0.439 35 A N 2.990 125.818 122.820 0.012 0.000 2.409 35 A HA 0.603 4.923 4.320 -0.000 0.000 0.262 35 A C -2.226 175.364 177.584 0.011 0.000 1.113 35 A CA -1.030 51.013 52.037 0.010 0.000 0.790 35 A CB -0.444 18.561 19.000 0.008 0.000 1.046 35 A HN 0.456 nan 8.150 nan 0.000 0.496 36 P HA 0.387 nan 4.420 nan 0.000 0.274 36 P C -0.695 176.616 177.300 0.017 0.000 1.231 36 P CA -0.428 62.681 63.100 0.016 0.000 0.790 36 P CB 0.482 32.195 31.700 0.023 0.000 0.951 37 K N 0.873 121.281 120.400 0.014 0.000 2.156 37 K HA 0.633 4.953 4.320 -0.000 0.000 0.271 37 K C -0.061 176.545 176.600 0.011 0.000 0.995 37 K CA -0.599 55.695 56.287 0.011 0.000 0.890 37 K CB 0.832 33.336 32.500 0.006 0.000 1.073 37 K HN 0.550 nan 8.250 nan 0.000 0.454 38 A N 2.008 124.833 122.820 0.008 0.000 2.386 38 A HA 0.376 4.696 4.320 -0.000 0.000 0.248 38 A C 0.646 178.219 177.584 -0.018 0.000 1.082 38 A CA -0.046 51.990 52.037 -0.002 0.000 0.789 38 A CB -0.180 18.818 19.000 -0.004 0.000 1.025 38 A HN 0.837 nan 8.150 nan 0.000 0.490 39 T N -1.270 113.262 114.554 -0.037 0.000 2.924 39 T HA 0.336 4.686 4.350 -0.000 0.000 0.301 39 T C 1.411 176.082 174.700 -0.048 0.000 1.120 39 T CA 0.360 62.437 62.100 -0.039 0.000 0.940 39 T CB 0.085 68.924 68.868 -0.047 0.000 1.591 39 T HN 1.233 nan 8.240 nan 0.000 0.578 40 S N -1.208 114.464 115.700 -0.047 0.000 2.522 40 S HA 0.284 4.754 4.470 -0.000 0.000 0.227 40 S C 1.929 176.496 174.600 -0.055 0.000 0.986 40 S CA 0.510 58.684 58.200 -0.044 0.000 0.929 40 S CB -1.134 62.043 63.200 -0.038 0.000 0.769 40 S HN 2.081 nan 8.310 nan 0.000 0.529 41 G N 1.420 110.171 108.800 -0.081 0.000 2.148 41 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 41 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 41 G C 0.266 175.157 174.900 -0.016 0.000 0.981 41 G CA 0.608 45.652 45.100 -0.093 0.000 0.670 41 G HN 1.135 nan 8.290 nan 0.000 0.528 42 T N -2.610 111.883 114.554 -0.101 0.000 2.810 42 T HA 0.554 4.904 4.350 -0.000 0.000 0.277 42 T C 1.440 175.798 174.700 -0.569 0.000 0.973 42 T CA 0.423 62.385 62.100 -0.230 0.000 0.949 42 T CB 1.623 70.394 68.868 -0.162 0.000 1.075 42 T HN 0.278 nan 8.240 nan 0.000 0.537 43 K N 0.085 119.949 120.400 -0.893 0.000 2.147 43 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 43 K C 1.651 178.078 176.600 -0.289 0.000 1.049 43 K CA 1.628 57.472 56.287 -0.738 0.000 0.936 43 K CB -0.144 32.080 32.500 -0.460 0.000 0.722 43 K HN 0.635 nan 8.250 nan 0.000 0.446 44 E N 0.374 120.448 120.200 -0.209 0.000 2.299 44 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 44 E C 0.006 176.550 176.600 -0.092 0.000 0.998 44 E CA 0.780 57.112 56.400 -0.114 0.000 0.851 44 E CB 0.256 29.905 29.700 -0.084 0.000 0.795 44 E HN 0.233 nan 8.360 nan 0.000 0.492 45 D N 0.373 120.707 120.400 -0.111 0.000 2.749 45 D HA 0.119 4.759 4.640 -0.000 0.000 0.338 45 D C -2.637 173.613 176.300 -0.082 0.000 1.236 45 D CA -2.495 51.458 54.000 -0.078 0.000 0.845 45 D CB 0.467 41.227 40.800 -0.067 0.000 1.080 45 D HN -0.087 nan 8.370 nan 0.000 0.497 46 P HA 0.132 nan 4.420 nan 0.000 0.276 46 P C -0.154 177.108 177.300 -0.062 0.000 1.252 46 P CA -0.521 62.546 63.100 -0.055 0.000 0.802 46 P CB 0.979 32.686 31.700 0.012 0.000 1.035 47 N N 0.980 119.597 118.700 -0.139 0.000 2.513 47 N HA 0.116 4.856 4.740 -0.000 0.000 0.268 47 N C -0.429 175.110 175.510 0.049 0.000 1.180 47 N CA -0.116 52.888 53.050 -0.077 0.000 0.948 47 N CB 0.186 38.555 38.487 -0.196 0.000 1.083 47 N HN 0.284 nan 8.380 nan 0.000 0.455 48 L N 3.074 124.332 121.223 0.059 0.000 2.257 48 L HA 0.301 4.641 4.340 -0.000 0.000 0.290 48 L C -0.183 176.740 176.870 0.087 0.000 1.044 48 L CA -0.569 54.314 54.840 0.072 0.000 0.810 48 L CB 1.161 43.243 42.059 0.039 0.000 1.193 48 L HN 0.195 nan 8.230 nan 0.000 0.425 49 V N 6.890 126.867 119.914 0.106 0.000 2.311 49 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 49 V C -2.053 174.066 176.094 0.042 0.000 1.022 49 V CA -1.668 60.680 62.300 0.080 0.000 0.830 49 V CB 1.452 33.333 31.823 0.098 0.000 1.012 49 V HN 0.605 nan 8.190 nan 0.000 0.452 50 P HA 0.281 nan 4.420 nan 0.000 0.271 50 P C -0.445 176.840 177.300 -0.024 0.000 1.218 50 P CA 0.168 63.263 63.100 -0.009 0.000 0.780 50 P CB 0.878 32.557 31.700 -0.035 0.000 0.901 51 S N 1.035 116.715 115.700 -0.033 0.000 2.533 51 S HA 0.370 4.840 4.470 -0.000 0.000 0.271 51 S C 0.734 175.235 174.600 -0.165 0.000 1.143 51 S CA -0.787 57.377 58.200 -0.059 0.000 0.891 51 S CB 0.505 63.713 63.200 0.013 0.000 1.105 51 S HN 0.414 nan 8.310 nan 0.000 0.468 52 I N 1.551 121.936 120.570 -0.309 0.000 3.444 52 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 52 I C 0.509 176.371 176.117 -0.425 0.000 1.302 52 I CA 0.265 61.078 61.300 -0.812 0.000 1.368 52 I CB -0.786 36.835 38.000 -0.632 0.000 1.048 52 I HN 0.511 nan 8.210 nan 0.000 0.487 53 T N -1.763 112.823 114.554 0.053 0.000 2.565 53 T HA 0.331 4.681 4.350 -0.000 0.000 0.266 53 T C 0.488 175.292 174.700 0.174 0.000 0.905 53 T CA -0.617 61.616 62.100 0.221 0.000 1.122 53 T CB 0.450 69.397 68.868 0.133 0.000 1.437 53 T HN -0.070 nan 8.240 nan 0.000 0.506 54 N N 1.412 120.188 118.700 0.127 0.000 2.422 54 N HA 0.151 4.891 4.740 -0.000 0.000 0.181 54 N C -0.025 175.554 175.510 0.115 0.000 1.080 54 N CA 0.393 53.511 53.050 0.113 0.000 0.893 54 N CB -0.045 38.497 38.487 0.091 0.000 0.973 54 N HN 0.631 nan 8.380 nan 0.000 0.456 55 K N -1.183 119.280 120.400 0.106 0.000 2.575 55 K HA 0.551 4.871 4.320 -0.000 0.000 0.279 55 K C -1.201 175.553 176.600 0.258 0.000 0.969 55 K CA -0.958 55.392 56.287 0.106 0.000 0.868 55 K CB 2.483 34.943 32.500 -0.067 0.000 1.457 55 K HN -0.188 nan 8.250 nan 0.000 0.426 56 R N 1.762 122.411 120.500 0.248 0.000 2.594 56 R HA 0.388 4.728 4.340 -0.000 0.000 0.265 56 R C -1.317 174.843 176.300 -0.234 0.000 1.070 56 R CA -0.683 55.452 56.100 0.058 0.000 0.909 56 R CB 1.577 31.863 30.300 -0.022 0.000 1.243 56 R HN 0.754 nan 8.270 nan 0.000 0.455 57 I N 3.504 123.691 120.570 -0.638 0.000 2.529 57 I HA 0.164 4.334 4.170 -0.000 0.000 0.284 57 I C -0.096 175.729 176.117 -0.487 0.000 1.082 57 I CA -0.355 60.491 61.300 -0.757 0.000 1.406 57 I CB 1.425 38.891 38.000 -0.889 0.000 1.405 57 I HN 0.226 nan 8.210 nan 0.000 0.548 58 V N 5.152 124.661 119.914 -0.675 0.000 2.513 58 V HA 0.599 4.719 4.120 -0.000 0.000 0.299 58 V C 0.463 176.134 176.094 -0.704 0.000 1.035 58 V CA -0.506 61.327 62.300 -0.779 0.000 0.889 58 V CB 1.744 32.743 31.823 -1.374 0.000 0.988 58 V HN 0.895 nan 8.190 nan 0.000 0.440 59 G N 1.939 110.395 108.800 -0.574 0.000 2.416 59 G HA2 0.489 4.449 3.960 -0.000 0.000 0.324 59 G HA3 0.489 4.449 3.960 -0.000 0.000 0.324 59 G C -0.917 173.565 174.900 -0.697 0.000 1.194 59 G CA -0.347 44.116 45.100 -1.061 0.000 0.922 59 G HN 0.811 nan 8.290 nan 0.000 0.467 60 C N 4.614 123.593 119.300 -0.535 0.000 2.281 60 C HA 0.575 5.035 4.460 -0.000 0.000 0.323 60 C C 0.302 175.167 174.990 -0.208 0.000 1.270 60 C CA -0.937 57.963 59.018 -0.196 0.000 1.559 60 C CB -1.118 26.674 27.740 0.085 0.000 2.239 60 C HN 0.583 nan 8.230 nan 0.000 0.488 61 I N 7.554 128.033 120.570 -0.151 0.000 2.278 61 I HA 0.148 4.318 4.170 -0.000 0.000 0.296 61 I C 1.214 177.304 176.117 -0.044 0.000 1.121 61 I CA -0.227 61.005 61.300 -0.114 0.000 1.267 61 I CB 0.466 38.407 38.000 -0.098 0.000 1.447 61 I HN 0.764 nan 8.210 nan 0.000 0.509 62 C N 3.731 123.009 119.300 -0.036 0.000 2.440 62 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 62 C C 1.158 176.146 174.990 -0.003 0.000 1.295 62 C CA 0.480 59.497 59.018 -0.002 0.000 1.738 62 C CB -1.074 26.664 27.740 -0.003 0.000 1.987 62 C HN 0.652 nan 8.230 nan 0.000 0.492 63 E N -0.103 120.089 120.200 -0.013 0.000 2.317 63 E HA 0.267 4.617 4.350 -0.000 0.000 0.270 63 E C -0.849 175.742 176.600 -0.014 0.000 0.885 63 E CA -0.489 55.905 56.400 -0.010 0.000 0.760 63 E CB 1.415 31.110 29.700 -0.009 0.000 1.227 63 E HN 0.308 nan 8.360 nan 0.000 0.434 64 E N 1.326 121.520 120.200 -0.010 0.000 2.502 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.261 64 E C -0.568 176.025 176.600 -0.011 0.000 0.974 64 E CA 0.689 57.082 56.400 -0.010 0.000 0.936 64 E CB 0.206 29.902 29.700 -0.007 0.000 0.926 64 E HN 0.470 nan 8.360 nan 0.000 0.459 65 D N 1.124 121.517 120.400 -0.012 0.000 2.653 65 D HA -0.195 4.445 4.640 -0.000 0.000 0.184 65 D C -0.572 175.721 176.300 -0.012 0.000 0.993 65 D CA 0.893 54.887 54.000 -0.010 0.000 1.027 65 D CB -1.169 39.627 40.800 -0.006 0.000 1.089 65 D HN 0.481 nan 8.370 nan 0.000 0.447 66 N N 0.288 118.977 118.700 -0.017 0.000 2.293 66 N HA 0.068 4.808 4.740 -0.000 0.000 0.253 66 N C 1.285 176.783 175.510 -0.021 0.000 1.248 66 N CA 1.065 54.103 53.050 -0.020 0.000 0.845 66 N CB 0.701 39.169 38.487 -0.033 0.000 1.073 66 N HN 0.305 nan 8.380 nan 0.000 0.464 67 S N -0.487 115.206 115.700 -0.012 0.000 2.501 67 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 67 S C 0.648 175.245 174.600 -0.006 0.000 0.997 67 S CA 0.107 58.305 58.200 -0.004 0.000 0.919 67 S CB 0.033 63.236 63.200 0.006 0.000 0.778 67 S HN 0.437 nan 8.310 nan 0.000 0.523 68 T N 3.072 117.616 114.554 -0.017 0.000 2.749 68 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 68 T C -0.379 174.266 174.700 -0.092 0.000 0.936 68 T CA -0.332 61.755 62.100 -0.021 0.000 1.060 68 T CB 1.305 70.166 68.868 -0.013 0.000 0.904 68 T HN 0.075 nan 8.240 nan 0.000 0.500 69 V N 5.079 124.902 119.914 -0.152 0.000 2.532 69 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 69 V C -0.061 175.689 176.094 -0.574 0.000 1.041 69 V CA -0.976 61.064 62.300 -0.433 0.000 0.926 69 V CB 1.625 33.039 31.823 -0.681 0.000 0.992 69 V HN 0.693 nan 8.190 nan 0.000 0.457 70 I N 3.092 123.332 120.570 -0.550 0.000 2.354 70 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 70 I C -0.673 175.246 176.117 -0.331 0.000 0.989 70 I CA -0.727 60.420 61.300 -0.255 0.000 1.188 70 I CB 1.340 39.313 38.000 -0.046 0.000 1.342 70 I HN 0.679 nan 8.210 nan 0.000 0.457 71 W N 7.759 129.093 121.300 0.056 0.000 2.666 71 W HA 0.669 5.329 4.660 -0.000 0.000 0.334 71 W C -0.496 176.049 176.519 0.043 0.000 1.051 71 W CA -0.590 56.691 57.345 -0.107 0.000 1.224 71 W CB 1.692 31.061 29.460 -0.151 0.000 1.405 71 W HN 0.359 nan 8.180 nan 0.000 0.513 72 F N -0.924 119.054 119.950 0.047 0.000 2.744 72 F HA 0.511 5.038 4.527 -0.000 0.000 0.311 72 F C -1.403 174.343 175.800 -0.089 0.000 1.144 72 F CA -2.404 55.601 58.000 0.008 0.000 0.938 72 F CB 0.647 39.672 39.000 0.042 0.000 1.292 72 F HN 0.261 nan 8.300 nan 0.000 0.444 73 W N 2.973 124.351 121.300 0.129 0.000 2.287 73 W HA 0.572 5.232 4.660 -0.000 0.000 0.313 73 W C -0.590 175.918 176.519 -0.017 0.000 1.267 73 W CA -0.454 56.846 57.345 -0.075 0.000 1.201 73 W CB 1.466 30.844 29.460 -0.136 0.000 1.196 73 W HN 0.537 nan 8.180 nan 0.000 0.536 74 L N 5.705 126.988 121.223 0.101 0.000 2.282 74 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 74 L C -0.368 176.531 176.870 0.049 0.000 1.033 74 L CA -0.424 54.512 54.840 0.161 0.000 0.807 74 L CB 0.176 42.286 42.059 0.085 0.000 1.209 74 L HN 0.363 nan 8.230 nan 0.000 0.423 75 H N 3.340 122.543 119.070 0.222 0.000 2.499 75 H HA 0.254 4.810 4.556 -0.000 0.000 0.340 75 H C -0.508 174.896 175.328 0.127 0.000 1.148 75 H CA -0.914 55.229 56.048 0.158 0.000 1.215 75 H CB 1.620 31.453 29.762 0.118 0.000 1.529 75 H HN 0.573 nan 8.280 nan 0.000 0.510 76 K N 1.108 121.640 120.400 0.221 0.000 2.550 76 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 76 K C 0.448 177.131 176.600 0.139 0.000 0.987 76 K CA 1.169 57.547 56.287 0.152 0.000 1.048 76 K CB 0.085 32.657 32.500 0.119 0.000 0.879 76 K HN 0.966 nan 8.250 nan 0.000 0.491 77 G N 2.434 111.301 108.800 0.111 0.000 2.306 77 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.262 77 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.262 77 G C -1.100 173.857 174.900 0.096 0.000 1.263 77 G CA -0.516 44.637 45.100 0.090 0.000 1.088 77 G HN 0.711 nan 8.290 nan 0.000 0.489 78 E N 0.643 120.894 120.200 0.085 0.000 2.442 78 E HA 0.439 4.789 4.350 -0.000 0.000 0.262 78 E C 1.162 177.835 176.600 0.121 0.000 1.004 78 E CA 0.182 56.634 56.400 0.087 0.000 0.928 78 E CB 0.563 30.305 29.700 0.071 0.000 0.937 78 E HN 1.279 nan 8.360 nan 0.000 0.446 79 A N 4.076 126.976 122.820 0.133 0.000 2.613 79 A HA -0.093 4.227 4.320 -0.000 0.000 0.230 79 A C -0.055 177.636 177.584 0.179 0.000 1.051 79 A CA 0.705 52.849 52.037 0.179 0.000 0.754 79 A CB 0.279 19.400 19.000 0.202 0.000 0.979 79 A HN 0.713 nan 8.150 nan 0.000 0.510 80 Q N -0.078 119.845 119.800 0.206 0.000 2.378 80 Q HA 0.611 4.951 4.340 -0.000 0.000 0.276 80 Q C -0.666 175.375 176.000 0.069 0.000 1.083 80 Q CA -0.773 55.111 55.803 0.134 0.000 0.856 80 Q CB 1.976 30.827 28.738 0.189 0.000 1.383 80 Q HN 0.780 nan 8.270 nan 0.000 0.458 81 R N -0.154 120.278 120.500 -0.113 0.000 2.711 81 R HA 0.420 4.760 4.340 -0.000 0.000 0.284 81 R C -0.846 175.264 176.300 -0.316 0.000 0.968 81 R CA -0.754 55.213 56.100 -0.221 0.000 0.924 81 R CB 1.644 31.728 30.300 -0.361 0.000 1.162 81 R HN 0.640 nan 8.270 nan 0.000 0.465 82 C N 4.707 123.915 119.300 -0.153 0.000 2.590 82 C HA 0.099 4.559 4.460 -0.000 0.000 0.411 82 C C -0.742 174.069 174.990 -0.300 0.000 1.420 82 C CA -1.362 57.476 59.018 -0.299 0.000 1.643 82 C CB 0.012 27.827 27.740 0.124 0.000 2.528 82 C HN 0.675 nan 8.230 nan 0.000 0.606 83 P HA -0.046 nan 4.420 nan 0.000 0.242 83 P C 1.124 178.362 177.300 -0.104 0.000 1.197 83 P CA 1.126 64.108 63.100 -0.197 0.000 0.765 83 P CB 0.170 31.765 31.700 -0.174 0.000 0.936 84 S N -0.071 115.582 115.700 -0.077 0.000 2.452 84 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 84 S C 1.844 176.424 174.600 -0.033 0.000 1.057 84 S CA 1.019 59.196 58.200 -0.039 0.000 0.949 84 S CB -0.639 62.549 63.200 -0.020 0.000 0.836 84 S HN 0.371 nan 8.310 nan 0.000 0.518 85 C N -0.097 119.189 119.300 -0.024 0.000 3.183 85 C HA 0.746 5.206 4.460 -0.000 0.000 0.285 85 C C 1.878 176.850 174.990 -0.031 0.000 1.313 85 C CA 0.112 59.121 59.018 -0.015 0.000 1.711 85 C CB -0.466 27.279 27.740 0.008 0.000 2.135 85 C HN 0.866 nan 8.230 nan 0.000 0.651 86 G N 1.905 110.665 108.800 -0.067 0.000 2.184 86 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 86 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 86 G C 0.253 175.056 174.900 -0.162 0.000 0.975 86 G CA 1.081 46.103 45.100 -0.130 0.000 0.642 86 G HN 1.329 nan 8.290 nan 0.000 0.536 87 T N -0.916 113.608 114.554 -0.050 0.000 2.937 87 T HA 0.423 4.773 4.350 -0.000 0.000 0.316 87 T C 0.319 174.925 174.700 -0.157 0.000 1.079 87 T CA 0.415 62.482 62.100 -0.055 0.000 1.131 87 T CB 0.917 69.734 68.868 -0.086 0.000 1.000 87 T HN 0.415 nan 8.240 nan 0.000 0.549 88 H N 0.932 119.870 119.070 -0.220 0.000 2.472 88 H HA 0.557 5.113 4.556 -0.000 0.000 0.335 88 H C -0.946 174.167 175.328 -0.360 0.000 1.136 88 H CA -0.277 55.680 56.048 -0.151 0.000 1.264 88 H CB 0.729 30.444 29.762 -0.079 0.000 1.486 88 H HN 0.677 nan 8.280 nan 0.000 0.517 89 Y N 0.410 120.828 120.300 0.197 0.000 2.492 89 Y HA 0.339 4.889 4.550 -0.000 0.000 0.346 89 Y C -0.234 175.758 175.900 0.154 0.000 0.997 89 Y CA -0.964 57.236 58.100 0.167 0.000 1.025 89 Y CB 2.019 40.602 38.460 0.205 0.000 1.263 89 Y HN 0.456 nan 8.280 nan 0.000 0.454 90 K N 2.824 123.376 120.400 0.253 0.000 2.471 90 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 90 K C -1.823 174.871 176.600 0.156 0.000 0.938 90 K CA -0.769 55.627 56.287 0.182 0.000 0.796 90 K CB 1.351 33.922 32.500 0.120 0.000 1.161 90 K HN 0.648 nan 8.250 nan 0.000 0.425 91 L N 4.961 126.271 121.223 0.146 0.000 2.380 91 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 91 L C -0.660 176.264 176.870 0.090 0.000 1.138 91 L CA 0.036 54.944 54.840 0.114 0.000 0.832 91 L CB 1.392 43.522 42.059 0.119 0.000 1.124 91 L HN 0.476 nan 8.230 nan 0.000 0.454 92 V N 3.576 123.533 119.914 0.072 0.000 2.276 92 V HA 0.534 4.654 4.120 -0.000 0.000 0.268 92 V C -2.493 173.638 176.094 0.062 0.000 1.032 92 V CA -2.006 60.330 62.300 0.059 0.000 0.810 92 V CB 0.462 32.312 31.823 0.045 0.000 1.060 92 V HN 0.685 nan 8.190 nan 0.000 0.446 93 P HA 0.341 nan 4.420 nan 0.000 0.263 93 P C -0.156 177.236 177.300 0.153 0.000 1.195 93 P CA 1.099 64.279 63.100 0.134 0.000 0.762 93 P CB -0.047 31.744 31.700 0.152 0.000 0.799 94 H N 1.317 120.378 119.070 -0.015 0.000 3.199 94 H HA -0.146 4.410 4.556 -0.000 0.000 0.161 94 H C 0.447 175.741 175.328 -0.057 0.000 1.058 94 H CA 0.424 56.453 56.048 -0.032 0.000 1.006 94 H CB -0.638 29.109 29.762 -0.025 0.000 1.895 94 H HN 0.414 nan 8.280 nan 0.000 0.290 95 Q N -1.764 118.101 119.800 0.108 0.000 4.669 95 Q HA -0.140 4.200 4.340 -0.000 0.000 0.289 95 Q C 1.299 177.228 176.000 -0.118 0.000 1.335 95 Q CA 1.566 57.364 55.803 -0.008 0.000 0.830 95 Q CB -1.411 27.278 28.738 -0.082 0.000 1.827 95 Q HN 0.985 nan 8.270 nan 0.000 0.590 96 L N -0.955 120.169 121.223 -0.165 0.000 3.982 96 L HA -0.326 4.014 4.340 -0.000 0.000 0.053 96 L C 0.272 177.053 176.870 -0.149 0.000 4.051 96 L CA 2.698 57.434 54.840 -0.173 0.000 0.965 96 L CB -1.550 40.382 42.059 -0.212 0.000 3.355 96 L HN 1.004 nan 8.230 nan 0.000 0.862 97 A N 0.646 123.424 122.820 -0.070 0.000 2.386 97 A HA 0.481 4.801 4.320 -0.000 0.000 0.248 97 A C -0.120 177.445 177.584 -0.032 0.000 1.082 97 A CA 0.228 52.286 52.037 0.036 0.000 0.789 97 A CB -0.066 18.983 19.000 0.081 0.000 1.025 97 A HN 0.541 nan 8.150 nan 0.000 0.490 98 H N 0.000 119.088 119.070 0.030 0.000 2.539 98 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 98 H CA 0.000 56.065 56.048 0.028 0.000 1.023 98 H CB 0.000 29.775 29.762 0.022 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496