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 1iby_1_B DATA FIRST_RESID 1 DATA SEQUENCE EHNFNVVINA YDTTIPELNV EGVTVKNIRA FNVLNEPETL VVKKGDAVKV DATA SEQUENCE VVENKSPISE GFSIDAFGVQ EVIKAGETKT ISFTADKAGA FTIWCQLHPK DATA SEQUENCE NIHLPGTLNV VE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 H N 0.632 119.590 119.070 -0.186 0.000 2.553 2 H HA 0.273 4.829 4.556 -0.000 0.000 0.276 2 H C 0.833 176.034 175.328 -0.213 0.000 0.979 2 H CA 0.677 56.626 56.048 -0.164 0.000 1.268 2 H CB 0.167 29.862 29.762 -0.111 0.000 1.450 2 H HN 0.145 nan 8.280 nan 0.000 0.527 3 N N -0.620 117.705 118.700 -0.625 0.000 3.116 3 N HA 0.187 4.927 4.740 -0.000 0.000 0.244 3 N C -1.792 173.347 175.510 -0.619 0.000 1.485 3 N CA -0.908 51.822 53.050 -0.533 0.000 0.884 3 N CB 1.221 39.508 38.487 -0.334 0.000 1.415 3 N HN -0.094 nan 8.380 nan 0.000 0.524 4 F N 0.143 119.991 119.950 -0.170 0.000 2.425 4 F HA 0.447 4.974 4.527 -0.000 0.000 0.331 4 F C 0.206 175.942 175.800 -0.106 0.000 1.085 4 F CA -0.527 57.407 58.000 -0.109 0.000 1.028 4 F CB 1.286 40.261 39.000 -0.041 0.000 1.177 4 F HN 0.308 nan 8.300 nan 0.000 0.487 5 N N 2.089 120.863 118.700 0.124 0.000 2.443 5 N HA 0.430 5.170 4.740 -0.000 0.000 0.269 5 N C -1.515 174.045 175.510 0.084 0.000 0.985 5 N CA -0.233 52.849 53.050 0.052 0.000 0.921 5 N CB 2.324 40.820 38.487 0.015 0.000 1.195 5 N HN 0.206 nan 8.380 nan 0.000 0.492 6 V N 2.404 122.352 119.914 0.057 0.000 2.487 6 V HA 0.409 4.528 4.120 -0.000 0.000 0.298 6 V C -0.001 176.126 176.094 0.055 0.000 1.028 6 V CA -0.769 61.578 62.300 0.078 0.000 0.860 6 V CB 2.173 34.060 31.823 0.107 0.000 0.991 6 V HN 0.262 nan 8.190 nan 0.000 0.427 7 V N 6.161 126.117 119.914 0.069 0.000 2.417 7 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 7 V C -0.083 176.051 176.094 0.065 0.000 1.024 7 V CA -0.472 61.858 62.300 0.051 0.000 0.861 7 V CB 1.833 33.680 31.823 0.040 0.000 0.985 7 V HN 0.670 nan 8.190 nan 0.000 0.436 8 I N 5.468 126.067 120.570 0.048 0.000 2.304 8 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 8 I C -0.089 175.992 176.117 -0.059 0.000 1.018 8 I CA -0.089 61.228 61.300 0.030 0.000 1.260 8 I CB 0.638 38.678 38.000 0.067 0.000 1.390 8 I HN 0.599 nan 8.210 nan 0.000 0.475 9 N N 4.853 123.491 118.700 -0.104 0.000 2.319 9 N HA 0.653 5.393 4.740 -0.000 0.000 0.305 9 N C -0.811 174.429 175.510 -0.451 0.000 1.103 9 N CA -0.516 52.368 53.050 -0.278 0.000 0.815 9 N CB 2.524 40.819 38.487 -0.320 0.000 1.288 9 N HN 0.576 nan 8.380 nan 0.000 0.493 10 A N 1.544 124.025 122.820 -0.564 0.000 2.312 10 A HA 0.675 4.995 4.320 -0.000 0.000 0.326 10 A C -1.488 175.605 177.584 -0.817 0.000 1.172 10 A CA -0.384 51.313 52.037 -0.567 0.000 0.821 10 A CB 0.349 19.167 19.000 -0.303 0.000 1.166 10 A HN 0.641 nan 8.150 nan 0.000 0.493 11 Y N 0.876 120.949 120.300 -0.377 0.000 2.326 11 Y HA 0.348 4.898 4.550 -0.000 0.000 0.329 11 Y C -0.346 175.426 175.900 -0.213 0.000 0.973 11 Y CA -0.658 57.308 58.100 -0.223 0.000 1.162 11 Y CB 2.126 40.480 38.460 -0.176 0.000 1.147 11 Y HN 0.655 nan 8.280 nan 0.000 0.456 12 D N 3.086 123.561 120.400 0.125 0.000 2.472 12 D HA 0.244 4.884 4.640 -0.000 0.000 0.234 12 D C -0.960 175.447 176.300 0.179 0.000 1.088 12 D CA -0.130 54.041 54.000 0.284 0.000 0.882 12 D CB 0.936 41.923 40.800 0.312 0.000 1.037 12 D HN 0.456 nan 8.370 nan 0.000 0.520 13 T N 2.650 117.297 114.554 0.156 0.000 2.772 13 T HA 0.443 4.793 4.350 -0.000 0.000 0.288 13 T C -0.207 174.544 174.700 0.085 0.000 0.994 13 T CA -0.455 61.706 62.100 0.102 0.000 0.951 13 T CB 1.377 70.288 68.868 0.071 0.000 0.933 13 T HN 0.115 nan 8.240 nan 0.000 0.447 14 T N 4.257 118.851 114.554 0.066 0.000 2.930 14 T HA 0.495 4.845 4.350 -0.000 0.000 0.313 14 T C -0.260 174.462 174.700 0.036 0.000 1.019 14 T CA -0.470 61.660 62.100 0.051 0.000 1.004 14 T CB 0.249 69.146 68.868 0.047 0.000 0.987 14 T HN 0.499 nan 8.240 nan 0.000 0.456 15 I N 5.037 125.625 120.570 0.030 0.000 2.623 15 I HA 0.254 4.424 4.170 -0.000 0.000 0.275 15 I C -2.002 174.126 176.117 0.018 0.000 1.108 15 I CA -2.410 58.903 61.300 0.022 0.000 1.120 15 I CB 2.241 40.252 38.000 0.019 0.000 1.249 15 I HN 0.288 nan 8.210 nan 0.000 0.500 16 P HA -0.147 nan 4.420 nan 0.000 0.216 16 P C 0.097 177.403 177.300 0.011 0.000 1.150 16 P CA 1.417 64.525 63.100 0.013 0.000 0.843 16 P CB 0.330 32.037 31.700 0.012 0.000 0.787 17 E N -1.299 118.907 120.200 0.010 0.000 2.354 17 E HA 0.438 4.788 4.350 -0.000 0.000 0.283 17 E C -2.084 174.521 176.600 0.008 0.000 0.938 17 E CA -0.699 55.706 56.400 0.008 0.000 0.777 17 E CB 1.105 30.809 29.700 0.007 0.000 1.222 17 E HN -0.236 nan 8.360 nan 0.000 0.423 18 L N 4.312 125.539 121.223 0.007 0.000 2.493 18 L HA 0.575 4.915 4.340 -0.000 0.000 0.265 18 L C -2.058 174.814 176.870 0.004 0.000 0.954 18 L CA -0.498 54.345 54.840 0.006 0.000 0.844 18 L CB 1.816 43.879 42.059 0.006 0.000 1.302 18 L HN 0.708 nan 8.230 nan 0.000 0.405 19 N N 4.609 123.312 118.700 0.004 0.000 2.491 19 N HA 0.542 5.282 4.740 -0.000 0.000 0.274 19 N C -1.391 174.121 175.510 0.003 0.000 1.023 19 N CA -0.160 52.892 53.050 0.003 0.000 0.902 19 N CB 1.895 40.384 38.487 0.003 0.000 1.267 19 N HN 0.449 nan 8.380 nan 0.000 0.503 20 V N 0.493 120.408 119.914 0.002 0.000 2.531 20 V HA 0.551 4.671 4.120 -0.000 0.000 0.301 20 V C 0.298 176.392 176.094 0.001 0.000 1.034 20 V CA -0.769 61.532 62.300 0.001 0.000 0.865 20 V CB 1.171 32.995 31.823 0.000 0.000 0.995 20 V HN 0.765 nan 8.190 nan 0.000 0.424 21 E N 3.215 123.416 120.200 0.001 0.000 2.440 21 E HA -0.262 4.088 4.350 -0.000 0.000 0.246 21 E C 1.264 177.864 176.600 0.001 0.000 1.165 21 E CA 0.750 57.151 56.400 0.001 0.000 0.726 21 E CB -1.526 28.174 29.700 0.000 0.000 1.271 21 E HN 2.019 nan 8.360 nan 0.000 0.397 22 G N -1.573 107.227 108.800 0.001 0.000 2.179 22 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 22 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 22 G C 0.323 175.224 174.900 0.001 0.000 0.977 22 G CA 0.199 45.299 45.100 0.001 0.000 0.641 22 G HN 0.404 nan 8.290 nan 0.000 0.533 23 V N 1.742 121.657 119.914 0.001 0.000 2.370 23 V HA 0.632 4.752 4.120 -0.000 0.000 0.279 23 V C 0.506 176.600 176.094 0.001 0.000 1.029 23 V CA -0.036 62.264 62.300 0.000 0.000 0.870 23 V CB 1.549 33.372 31.823 -0.000 0.000 0.984 23 V HN 0.267 nan 8.190 nan 0.000 0.451 24 T N 4.477 119.031 114.554 0.001 0.000 2.859 24 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 24 T C -0.606 174.095 174.700 0.002 0.000 1.005 24 T CA -0.357 61.744 62.100 0.002 0.000 1.025 24 T CB 1.897 70.766 68.868 0.002 0.000 0.977 24 T HN 0.500 nan 8.240 nan 0.000 0.458 25 V N 2.971 122.887 119.914 0.003 0.000 2.841 25 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 25 V C -1.438 174.659 176.094 0.005 0.000 1.090 25 V CA -0.738 61.564 62.300 0.003 0.000 0.930 25 V CB 2.010 33.835 31.823 0.002 0.000 1.014 25 V HN 0.819 nan 8.190 nan 0.000 0.425 26 K N 3.596 123.999 120.400 0.006 0.000 2.395 26 K HA 0.570 4.890 4.320 -0.000 0.000 0.247 26 K C -0.319 176.286 176.600 0.009 0.000 0.973 26 K CA -0.924 55.367 56.287 0.007 0.000 0.828 26 K CB 1.370 33.874 32.500 0.006 0.000 1.272 26 K HN 0.738 nan 8.250 nan 0.000 0.439 27 N N 1.187 119.893 118.700 0.011 0.000 2.714 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.253 27 N C -0.882 174.638 175.510 0.016 0.000 1.024 27 N CA 0.819 53.877 53.050 0.013 0.000 0.726 27 N CB -1.190 37.304 38.487 0.012 0.000 0.908 27 N HN 0.516 nan 8.380 nan 0.000 0.542 28 I N 0.482 121.062 120.570 0.017 0.000 2.371 28 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 28 I C 0.880 177.016 176.117 0.030 0.000 1.028 28 I CA -0.307 61.005 61.300 0.021 0.000 1.345 28 I CB 1.059 39.069 38.000 0.017 0.000 1.407 28 I HN 0.006 nan 8.210 nan 0.000 0.501 29 R N 6.168 126.690 120.500 0.037 0.000 2.631 29 R HA 0.660 5.000 4.340 -0.000 0.000 0.289 29 R C -1.914 174.428 176.300 0.070 0.000 1.303 29 R CA -0.484 55.648 56.100 0.053 0.000 0.989 29 R CB 1.210 31.538 30.300 0.046 0.000 1.208 29 R HN 0.653 nan 8.270 nan 0.000 0.461 30 A N 4.357 127.229 122.820 0.086 0.000 2.359 30 A HA 0.711 5.031 4.320 -0.000 0.000 0.303 30 A C -1.823 175.853 177.584 0.153 0.000 1.066 30 A CA -0.632 51.463 52.037 0.097 0.000 0.730 30 A CB 0.771 19.799 19.000 0.046 0.000 1.211 30 A HN 0.571 nan 8.150 nan 0.000 0.439 31 F N 3.852 123.824 119.950 0.036 0.000 2.477 31 F HA 0.632 5.158 4.527 -0.000 0.000 0.335 31 F C -0.644 175.184 175.800 0.047 0.000 1.130 31 F CA -0.498 57.526 58.000 0.039 0.000 0.948 31 F CB 1.295 40.304 39.000 0.015 0.000 1.154 31 F HN 0.614 nan 8.300 nan 0.000 0.439 32 N N 3.853 122.166 118.700 -0.644 0.000 2.610 32 N HA 0.554 5.294 4.740 -0.000 0.000 0.264 32 N C -1.941 173.275 175.510 -0.489 0.000 1.348 32 N CA -0.575 52.234 53.050 -0.400 0.000 0.819 32 N CB 2.745 41.165 38.487 -0.111 0.000 1.521 32 N HN 0.297 nan 8.380 nan 0.000 0.497 33 V N 1.864 121.592 119.914 -0.310 0.000 2.487 33 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 33 V C -0.417 175.550 176.094 -0.211 0.000 1.028 33 V CA -0.576 61.502 62.300 -0.370 0.000 0.860 33 V CB 1.796 33.261 31.823 -0.597 0.000 0.991 33 V HN 0.408 nan 8.190 nan 0.000 0.427 34 L N 3.729 124.917 121.223 -0.059 0.000 2.354 34 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 34 L C -0.591 176.341 176.870 0.103 0.000 1.005 34 L CA -0.850 54.038 54.840 0.080 0.000 0.819 34 L CB 2.271 44.418 42.059 0.147 0.000 1.311 34 L HN 0.482 nan 8.230 nan 0.000 0.423 35 N N 1.507 120.313 118.700 0.176 0.000 2.422 35 N HA 0.317 5.057 4.740 -0.000 0.000 0.266 35 N C -1.143 174.457 175.510 0.149 0.000 1.007 35 N CA -0.301 52.871 53.050 0.203 0.000 0.941 35 N CB 1.095 39.737 38.487 0.258 0.000 1.115 35 N HN 0.494 nan 8.380 nan 0.000 0.492 36 E N 2.827 123.107 120.200 0.132 0.000 2.182 36 E HA 0.293 4.643 4.350 -0.000 0.000 0.258 36 E C -2.364 174.297 176.600 0.102 0.000 0.879 36 E CA -1.717 54.748 56.400 0.107 0.000 0.754 36 E CB 2.099 31.862 29.700 0.105 0.000 1.162 36 E HN 0.411 nan 8.360 nan 0.000 0.419 37 P HA 0.114 nan 4.420 nan 0.000 0.276 37 P C -0.131 177.226 177.300 0.094 0.000 1.252 37 P CA -0.196 62.955 63.100 0.085 0.000 0.802 37 P CB 1.478 33.223 31.700 0.076 0.000 1.035 38 E N -0.654 119.591 120.200 0.075 0.000 2.250 38 E HA 0.026 4.375 4.350 -0.000 0.000 0.192 38 E C 0.021 176.649 176.600 0.048 0.000 0.986 38 E CA 0.904 57.348 56.400 0.075 0.000 0.849 38 E CB 0.111 29.847 29.700 0.060 0.000 0.797 38 E HN 0.476 nan 8.360 nan 0.000 0.482 39 T N 1.371 115.940 114.554 0.026 0.000 2.797 39 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 39 T C -0.384 174.282 174.700 -0.057 0.000 0.991 39 T CA -0.449 61.650 62.100 -0.001 0.000 0.979 39 T CB 1.214 70.086 68.868 0.006 0.000 0.943 39 T HN -0.041 nan 8.240 nan 0.000 0.444 40 L N 3.155 124.308 121.223 -0.117 0.000 2.356 40 L HA 0.691 5.031 4.340 -0.000 0.000 0.277 40 L C -0.811 175.942 176.870 -0.196 0.000 0.996 40 L CA -1.154 53.475 54.840 -0.351 0.000 0.822 40 L CB 1.889 43.617 42.059 -0.550 0.000 1.256 40 L HN 0.331 nan 8.230 nan 0.000 0.413 41 V N 4.101 123.938 119.914 -0.129 0.000 2.409 41 V HA 0.612 4.732 4.120 -0.000 0.000 0.291 41 V C 0.009 176.175 176.094 0.119 0.000 1.020 41 V CA -0.599 61.715 62.300 0.024 0.000 0.848 41 V CB 2.060 33.918 31.823 0.058 0.000 0.990 41 V HN 0.570 nan 8.190 nan 0.000 0.430 42 V N 2.358 122.342 119.914 0.117 0.000 3.158 42 V HA 0.729 4.848 4.120 -0.000 0.000 0.311 42 V C -0.680 175.476 176.094 0.104 0.000 1.181 42 V CA -1.203 61.185 62.300 0.147 0.000 1.054 42 V CB 2.313 34.212 31.823 0.127 0.000 1.085 42 V HN 0.714 nan 8.190 nan 0.000 0.446 43 K N 0.872 121.319 120.400 0.078 0.000 2.123 43 K HA 0.432 4.752 4.320 -0.000 0.000 0.259 43 K C -0.499 176.137 176.600 0.059 0.000 0.960 43 K CA -0.785 55.542 56.287 0.066 0.000 0.872 43 K CB 1.733 34.262 32.500 0.048 0.000 1.079 43 K HN 0.771 nan 8.250 nan 0.000 0.440 44 K N 0.796 121.243 120.400 0.079 0.000 2.491 44 K HA -0.087 4.233 4.320 -0.000 0.000 0.279 44 K C 0.635 177.265 176.600 0.051 0.000 1.026 44 K CA 1.353 57.694 56.287 0.089 0.000 1.070 44 K CB -0.050 32.514 32.500 0.107 0.000 0.887 44 K HN 0.839 nan 8.250 nan 0.000 0.481 45 G N 3.273 112.093 108.800 0.033 0.000 2.232 45 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 45 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 45 G C -0.385 174.498 174.900 -0.028 0.000 0.996 45 G CA 0.042 45.149 45.100 0.011 0.000 0.626 45 G HN 0.720 nan 8.290 nan 0.000 0.509 46 D N 1.274 121.648 120.400 -0.044 0.000 2.472 46 D HA 0.492 5.132 4.640 -0.000 0.000 0.237 46 D C 0.743 176.952 176.300 -0.151 0.000 1.141 46 D CA 1.019 54.973 54.000 -0.077 0.000 0.875 46 D CB 1.156 41.923 40.800 -0.055 0.000 1.192 46 D HN 0.765 nan 8.370 nan 0.000 0.450 47 A N 2.905 125.640 122.820 -0.143 0.000 2.666 47 A HA 0.343 4.663 4.320 -0.000 0.000 0.312 47 A C 0.042 177.474 177.584 -0.254 0.000 1.471 47 A CA -0.664 51.262 52.037 -0.185 0.000 1.134 47 A CB -0.139 18.793 19.000 -0.115 0.000 1.129 47 A HN 0.348 nan 8.150 nan 0.000 0.539 48 V N 3.660 123.296 119.914 -0.463 0.000 2.572 48 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 48 V C 0.153 176.019 176.094 -0.380 0.000 1.039 48 V CA 0.086 62.090 62.300 -0.493 0.000 1.055 48 V CB 0.707 31.934 31.823 -0.993 0.000 0.969 48 V HN 0.666 nan 8.190 nan 0.000 0.482 49 K N 4.156 124.472 120.400 -0.140 0.000 2.502 49 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 49 K C -1.276 175.346 176.600 0.036 0.000 0.947 49 K CA -0.502 55.741 56.287 -0.073 0.000 0.834 49 K CB 2.104 34.548 32.500 -0.095 0.000 1.112 49 K HN 0.414 nan 8.250 nan 0.000 0.427 50 V N 3.131 123.071 119.914 0.044 0.000 2.350 50 V HA 0.255 4.375 4.120 -0.000 0.000 0.285 50 V C 0.034 176.083 176.094 -0.075 0.000 1.014 50 V CA -1.062 61.262 62.300 0.040 0.000 0.831 50 V CB 1.707 33.525 31.823 -0.009 0.000 1.000 50 V HN 0.364 nan 8.190 nan 0.000 0.433 51 V N 6.195 126.078 119.914 -0.052 0.000 2.356 51 V HA 0.223 4.343 4.120 -0.000 0.000 0.258 51 V C 0.178 176.220 176.094 -0.087 0.000 1.065 51 V CA -0.268 61.990 62.300 -0.070 0.000 0.935 51 V CB 1.238 33.031 31.823 -0.050 0.000 1.061 51 V HN 0.625 nan 8.190 nan 0.000 0.484 52 V N 5.151 124.978 119.914 -0.145 0.000 2.364 52 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 52 V C 0.305 176.359 176.094 -0.067 0.000 1.036 52 V CA -0.446 61.767 62.300 -0.145 0.000 0.880 52 V CB 1.422 33.066 31.823 -0.300 0.000 0.991 52 V HN 0.906 nan 8.190 nan 0.000 0.460 53 E N 4.985 125.168 120.200 -0.027 0.000 2.134 53 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 53 E C -0.297 176.304 176.600 0.001 0.000 0.959 53 E CA -0.422 55.971 56.400 -0.012 0.000 0.783 53 E CB 0.796 30.493 29.700 -0.006 0.000 1.095 53 E HN 0.761 nan 8.360 nan 0.000 0.399 54 N N 4.842 123.544 118.700 0.004 0.000 2.469 54 N HA 0.070 4.810 4.740 -0.000 0.000 0.239 54 N C 0.180 175.686 175.510 -0.006 0.000 1.053 54 N CA -0.118 52.939 53.050 0.013 0.000 0.937 54 N CB 0.444 38.949 38.487 0.030 0.000 1.163 54 N HN 0.396 nan 8.380 nan 0.000 0.509 55 K N 1.085 121.469 120.400 -0.027 0.000 2.387 55 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 55 K C 0.456 177.013 176.600 -0.072 0.000 1.022 55 K CA -0.172 56.086 56.287 -0.048 0.000 1.128 55 K CB 0.477 32.940 32.500 -0.062 0.000 0.853 55 K HN 0.320 nan 8.250 nan 0.000 0.523 56 S N 1.322 116.985 115.700 -0.063 0.000 2.592 56 S HA 0.132 4.602 4.470 -0.000 0.000 0.271 56 S C -1.875 172.711 174.600 -0.023 0.000 1.326 56 S CA -1.429 56.729 58.200 -0.069 0.000 1.024 56 S CB 0.855 64.019 63.200 -0.061 0.000 0.921 56 S HN -0.093 nan 8.310 nan 0.000 0.527 57 P HA 0.120 nan 4.420 nan 0.000 0.226 57 P C 0.107 177.420 177.300 0.022 0.000 1.153 57 P CA 0.771 63.876 63.100 0.009 0.000 0.777 57 P CB -0.166 31.547 31.700 0.022 0.000 0.794 58 I N -6.695 113.897 120.570 0.037 0.000 3.206 58 I HA 0.485 4.654 4.170 -0.000 0.000 0.313 58 I C -0.404 175.773 176.117 0.100 0.000 1.103 58 I CA -1.426 59.913 61.300 0.064 0.000 0.985 58 I CB 1.756 39.800 38.000 0.074 0.000 1.240 58 I HN -0.486 nan 8.210 nan 0.000 0.464 59 S N 1.853 117.624 115.700 0.119 0.000 2.558 59 S HA 0.148 4.618 4.470 -0.000 0.000 0.288 59 S C -0.244 174.483 174.600 0.211 0.000 1.318 59 S CA -0.230 58.043 58.200 0.121 0.000 1.056 59 S CB -0.053 63.199 63.200 0.086 0.000 0.853 59 S HN 0.480 nan 8.310 nan 0.000 0.505 60 E N 0.642 120.946 120.200 0.173 0.000 2.312 60 E HA 0.567 4.916 4.350 -0.000 0.000 0.267 60 E C 0.089 176.771 176.600 0.137 0.000 0.894 60 E CA -0.619 55.931 56.400 0.250 0.000 0.773 60 E CB 2.066 31.925 29.700 0.264 0.000 1.241 60 E HN 0.673 nan 8.360 nan 0.000 0.432 61 G N 0.522 109.375 108.800 0.089 0.000 2.417 61 G HA2 0.611 4.571 3.960 -0.000 0.000 0.334 61 G HA3 0.611 4.571 3.960 -0.000 0.000 0.334 61 G C -1.456 173.436 174.900 -0.014 0.000 1.150 61 G CA -0.452 44.613 45.100 -0.058 0.000 0.923 61 G HN 0.295 nan 8.290 nan 0.000 0.485 62 F N 1.460 121.276 119.950 -0.223 0.000 2.745 62 F HA 0.570 5.097 4.527 -0.000 0.000 0.343 62 F C -0.336 175.276 175.800 -0.313 0.000 1.196 62 F CA -0.519 57.356 58.000 -0.209 0.000 1.021 62 F CB 1.681 40.631 39.000 -0.084 0.000 1.297 62 F HN 0.414 nan 8.300 nan 0.000 0.486 63 S N 6.373 121.650 115.700 -0.705 0.000 2.526 63 S HA 0.742 5.212 4.470 -0.000 0.000 0.293 63 S C -0.823 173.476 174.600 -0.502 0.000 1.092 63 S CA -0.630 57.171 58.200 -0.665 0.000 0.980 63 S CB 1.949 64.440 63.200 -1.182 0.000 1.048 63 S HN 0.499 nan 8.310 nan 0.000 0.483 64 I N 2.438 122.866 120.570 -0.235 0.000 2.595 64 I HA 0.194 4.364 4.170 -0.000 0.000 0.276 64 I C -0.173 175.910 176.117 -0.057 0.000 1.109 64 I CA -0.452 60.799 61.300 -0.083 0.000 1.084 64 I CB 1.582 39.487 38.000 -0.158 0.000 1.206 64 I HN 0.514 nan 8.210 nan 0.000 0.486 65 D N 3.948 124.395 120.400 0.079 0.000 2.133 65 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 65 D C 2.161 178.360 176.300 -0.168 0.000 0.997 65 D CA 1.709 55.720 54.000 0.018 0.000 0.840 65 D CB 0.225 41.096 40.800 0.118 0.000 0.947 65 D HN 0.659 nan 8.370 nan 0.000 0.452 66 A N -0.050 122.568 122.820 -0.337 0.000 2.024 66 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 66 A C 1.378 178.323 177.584 -1.065 0.000 1.164 66 A CA 1.022 52.585 52.037 -0.790 0.000 0.643 66 A CB -0.631 17.518 19.000 -1.419 0.000 0.806 66 A HN 0.248 nan 8.150 nan 0.000 0.451 67 F N -1.197 118.557 119.950 -0.327 0.000 2.735 67 F HA 0.418 4.945 4.527 -0.000 0.000 0.304 67 F C 1.528 177.204 175.800 -0.208 0.000 1.119 67 F CA 0.195 58.029 58.000 -0.276 0.000 1.280 67 F CB 0.228 38.982 39.000 -0.411 0.000 0.994 67 F HN 0.245 nan 8.300 nan 0.000 0.520 68 G N 1.140 109.891 108.800 -0.083 0.000 2.258 68 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.274 68 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.274 68 G C -0.011 174.858 174.900 -0.051 0.000 1.021 68 G CA 0.221 45.293 45.100 -0.047 0.000 0.798 68 G HN 0.210 nan 8.290 nan 0.000 0.507 69 V N 0.395 120.246 119.914 -0.105 0.000 2.432 69 V HA 0.540 4.660 4.120 -0.000 0.000 0.271 69 V C 0.494 176.529 176.094 -0.100 0.000 1.046 69 V CA 0.379 62.619 62.300 -0.100 0.000 0.945 69 V CB 1.658 33.365 31.823 -0.192 0.000 0.992 69 V HN 0.511 nan 8.190 nan 0.000 0.471 70 Q N 4.093 123.851 119.800 -0.069 0.000 2.961 70 Q HA 0.312 4.652 4.340 -0.000 0.000 0.223 70 Q C -1.233 174.726 176.000 -0.068 0.000 0.859 70 Q CA -0.401 55.328 55.803 -0.123 0.000 0.771 70 Q CB 1.266 29.927 28.738 -0.128 0.000 1.389 70 Q HN 0.741 nan 8.270 nan 0.000 0.460 71 E N 1.398 121.579 120.200 -0.032 0.000 2.263 71 E HA 0.531 4.881 4.350 -0.000 0.000 0.264 71 E C -0.961 175.629 176.600 -0.017 0.000 0.923 71 E CA -0.855 55.541 56.400 -0.005 0.000 0.802 71 E CB 2.678 32.396 29.700 0.030 0.000 1.228 71 E HN 0.309 nan 8.360 nan 0.000 0.417 72 V N 2.857 122.763 119.914 -0.014 0.000 2.443 72 V HA 0.319 4.439 4.120 -0.000 0.000 0.293 72 V C -0.568 175.532 176.094 0.010 0.000 1.021 72 V CA -0.688 61.607 62.300 -0.009 0.000 0.848 72 V CB 1.075 32.885 31.823 -0.022 0.000 0.998 72 V HN 0.452 nan 8.190 nan 0.000 0.424 73 I N 4.984 125.573 120.570 0.031 0.000 2.339 73 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 73 I C 0.523 176.661 176.117 0.036 0.000 0.994 73 I CA -0.325 60.990 61.300 0.026 0.000 1.191 73 I CB 1.162 39.177 38.000 0.025 0.000 1.343 73 I HN 0.451 nan 8.210 nan 0.000 0.458 74 K N 3.954 124.368 120.400 0.024 0.000 2.380 74 K HA 0.473 4.793 4.320 -0.000 0.000 0.267 74 K C 0.308 176.924 176.600 0.027 0.000 0.990 74 K CA -0.458 55.845 56.287 0.027 0.000 0.946 74 K CB 0.409 32.919 32.500 0.017 0.000 0.937 74 K HN 0.732 nan 8.250 nan 0.000 0.491 75 A N 1.397 124.234 122.820 0.029 0.000 2.546 75 A HA 0.308 4.628 4.320 -0.000 0.000 0.243 75 A C 1.309 178.899 177.584 0.010 0.000 1.063 75 A CA 0.763 52.812 52.037 0.021 0.000 0.757 75 A CB -0.842 18.170 19.000 0.020 0.000 0.991 75 A HN 0.937 nan 8.150 nan 0.000 0.503 76 G N 1.104 109.906 108.800 0.003 0.000 2.184 76 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 76 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 76 G C 0.220 175.120 174.900 -0.001 0.000 0.975 76 G CA 0.719 45.818 45.100 -0.001 0.000 0.642 76 G HN 1.153 nan 8.290 nan 0.000 0.536 77 E N 0.330 120.531 120.200 0.002 0.000 2.248 77 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 77 E C -0.591 176.006 176.600 -0.006 0.000 1.008 77 E CA -0.263 56.136 56.400 -0.001 0.000 0.856 77 E CB 0.947 30.648 29.700 0.002 0.000 1.120 77 E HN 0.076 nan 8.360 nan 0.000 0.397 78 T N 3.153 117.701 114.554 -0.011 0.000 2.812 78 T HA 0.368 4.717 4.350 -0.000 0.000 0.282 78 T C -0.937 173.747 174.700 -0.026 0.000 0.990 78 T CA -0.658 61.430 62.100 -0.020 0.000 0.960 78 T CB 1.200 70.058 68.868 -0.017 0.000 0.948 78 T HN 0.375 nan 8.240 nan 0.000 0.438 79 K N 1.945 122.318 120.400 -0.044 0.000 2.378 79 K HA 0.576 4.896 4.320 -0.000 0.000 0.252 79 K C -0.850 175.706 176.600 -0.073 0.000 0.931 79 K CA -0.502 55.755 56.287 -0.049 0.000 0.794 79 K CB 1.469 33.941 32.500 -0.047 0.000 1.181 79 K HN 0.456 nan 8.250 nan 0.000 0.425 80 T N 4.682 119.205 114.554 -0.051 0.000 2.743 80 T HA 0.393 4.743 4.350 -0.000 0.000 0.293 80 T C -0.125 174.551 174.700 -0.040 0.000 0.945 80 T CA -0.360 61.709 62.100 -0.051 0.000 1.030 80 T CB 0.076 68.925 68.868 -0.030 0.000 0.912 80 T HN 0.405 nan 8.240 nan 0.000 0.483 81 I N 3.803 124.343 120.570 -0.051 0.000 2.339 81 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 81 I C 0.390 176.574 176.117 0.111 0.000 0.994 81 I CA -0.534 60.780 61.300 0.023 0.000 1.191 81 I CB 1.299 39.276 38.000 -0.037 0.000 1.343 81 I HN 0.604 nan 8.210 nan 0.000 0.458 82 S N 6.821 122.605 115.700 0.140 0.000 2.500 82 S HA 0.879 5.349 4.470 -0.000 0.000 0.301 82 S C -0.737 173.994 174.600 0.218 0.000 1.092 82 S CA -0.603 57.650 58.200 0.088 0.000 1.030 82 S CB 1.717 64.925 63.200 0.012 0.000 1.031 82 S HN 0.540 nan 8.310 nan 0.000 0.483 83 F N -1.800 118.134 119.950 -0.027 0.000 2.741 83 F HA 0.716 5.243 4.527 -0.000 0.000 0.311 83 F C -1.136 174.601 175.800 -0.105 0.000 1.149 83 F CA -0.954 57.020 58.000 -0.043 0.000 0.930 83 F CB 0.879 39.861 39.000 -0.029 0.000 1.312 83 F HN 0.419 nan 8.300 nan 0.000 0.450 84 T N 1.947 116.493 114.554 -0.013 0.000 2.749 84 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 84 T C 0.143 174.743 174.700 -0.167 0.000 0.970 84 T CA -0.143 61.876 62.100 -0.135 0.000 0.980 84 T CB 1.218 70.075 68.868 -0.018 0.000 0.924 84 T HN 0.922 nan 8.240 nan 0.000 0.456 85 A N 3.349 125.951 122.820 -0.364 0.000 2.981 85 A HA 0.231 4.551 4.320 -0.000 0.000 0.280 85 A C 1.218 178.786 177.584 -0.027 0.000 1.743 85 A CA -0.660 51.082 52.037 -0.492 0.000 1.430 85 A CB -0.557 18.247 19.000 -0.326 0.000 1.085 85 A HN 0.837 nan 8.150 nan 0.000 0.597 86 D N 0.384 120.901 120.400 0.195 0.000 2.336 86 D HA 0.031 4.671 4.640 -0.000 0.000 0.229 86 D C 0.140 176.605 176.300 0.274 0.000 1.061 86 D CA 0.640 54.771 54.000 0.218 0.000 0.875 86 D CB 0.035 40.949 40.800 0.189 0.000 0.904 86 D HN 0.462 nan 8.370 nan 0.000 0.525 87 K N 0.124 120.783 120.400 0.432 0.000 2.507 87 K HA 0.658 4.978 4.320 -0.000 0.000 0.251 87 K C -0.991 175.904 176.600 0.493 0.000 0.943 87 K CA -0.877 55.620 56.287 0.350 0.000 0.794 87 K CB 2.651 35.260 32.500 0.182 0.000 1.188 87 K HN 0.033 nan 8.250 nan 0.000 0.428 88 A N 1.838 124.874 122.820 0.360 0.000 2.371 88 A HA 0.838 5.158 4.320 -0.000 0.000 0.257 88 A C 0.451 178.241 177.584 0.344 0.000 1.089 88 A CA 0.661 52.899 52.037 0.335 0.000 0.794 88 A CB 0.519 19.627 19.000 0.180 0.000 1.029 88 A HN 0.888 nan 8.150 nan 0.000 0.488 89 G N -1.063 107.836 108.800 0.165 0.000 2.339 89 G HA2 0.589 4.549 3.960 -0.000 0.000 0.275 89 G HA3 0.589 4.549 3.960 -0.000 0.000 0.275 89 G C -0.754 173.784 174.900 -0.603 0.000 1.323 89 G CA 0.028 44.961 45.100 -0.279 0.000 0.927 89 G HN 2.078 nan 8.290 nan 0.000 0.486 90 A N -0.509 121.729 122.820 -0.971 0.000 2.343 90 A HA 0.881 5.201 4.320 -0.000 0.000 0.308 90 A C -1.313 175.716 177.584 -0.925 0.000 1.092 90 A CA -0.501 51.140 52.037 -0.659 0.000 0.751 90 A CB 0.601 19.414 19.000 -0.311 0.000 1.203 90 A HN 1.181 nan 8.150 nan 0.000 0.452 91 F N 0.972 120.959 119.950 0.062 0.000 2.539 91 F HA 0.405 4.932 4.527 -0.000 0.000 0.318 91 F C 0.688 176.507 175.800 0.032 0.000 1.135 91 F CA -0.536 57.490 58.000 0.044 0.000 0.915 91 F CB 2.277 41.337 39.000 0.101 0.000 1.176 91 F HN 0.425 nan 8.300 nan 0.000 0.440 92 T N 4.411 119.050 114.554 0.142 0.000 2.902 92 T HA 0.295 4.645 4.350 -0.000 0.000 0.301 92 T C 0.204 175.008 174.700 0.172 0.000 1.012 92 T CA 0.147 62.302 62.100 0.091 0.000 1.151 92 T CB 0.104 68.959 68.868 -0.022 0.000 0.946 92 T HN 0.334 nan 8.240 nan 0.000 0.542 93 I N 5.704 126.312 120.570 0.063 0.000 2.312 93 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 93 I C -0.021 176.069 176.117 -0.044 0.000 1.008 93 I CA -0.634 60.585 61.300 -0.135 0.000 1.226 93 I CB 0.504 38.330 38.000 -0.290 0.000 1.371 93 I HN 0.660 nan 8.210 nan 0.000 0.468 94 W N 5.804 126.885 121.300 -0.365 0.000 3.032 94 W HA 0.479 5.139 4.660 -0.000 0.000 0.341 94 W C -1.486 174.819 176.519 -0.357 0.000 1.202 94 W CA -2.040 55.118 57.345 -0.312 0.000 1.132 94 W CB 0.694 30.033 29.460 -0.202 0.000 1.465 94 W HN 0.407 nan 8.180 nan 0.000 0.576 95 C N 4.787 123.880 119.300 -0.346 0.000 2.265 95 C HA 0.195 4.655 4.460 -0.000 0.000 0.332 95 C C 1.586 176.361 174.990 -0.358 0.000 1.248 95 C CA -0.244 58.474 59.018 -0.498 0.000 1.727 95 C CB -0.035 27.300 27.740 -0.675 0.000 2.348 95 C HN 0.621 nan 8.230 nan 0.000 0.519 96 Q N 4.925 124.326 119.800 -0.666 0.000 2.444 96 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 96 Q C 0.735 176.607 176.000 -0.214 0.000 0.948 96 Q CA 1.135 56.617 55.803 -0.535 0.000 0.946 96 Q CB -0.107 28.194 28.738 -0.730 0.000 1.027 96 Q HN 0.926 nan 8.270 nan 0.000 0.513 97 L N -0.701 120.331 121.223 -0.318 0.000 2.470 97 L HA 0.270 4.610 4.340 -0.000 0.000 0.219 97 L C 0.269 176.884 176.870 -0.425 0.000 1.071 97 L CA 0.193 54.768 54.840 -0.442 0.000 0.850 97 L CB 0.130 41.744 42.059 -0.742 0.000 1.040 97 L HN 0.176 nan 8.230 nan 0.000 0.475 98 H N -1.568 117.566 119.070 0.108 0.000 2.834 98 H HA 0.383 4.939 4.556 -0.000 0.000 0.369 98 H C -2.405 173.012 175.328 0.148 0.000 1.174 98 H CA -2.255 53.878 56.048 0.143 0.000 1.165 98 H CB 0.681 30.566 29.762 0.204 0.000 1.820 98 H HN -0.254 nan 8.280 nan 0.000 0.558 99 P HA -0.036 nan 4.420 nan 0.000 0.261 99 P C 0.282 177.697 177.300 0.191 0.000 1.183 99 P CA 0.064 63.276 63.100 0.186 0.000 0.761 99 P CB 0.734 32.529 31.700 0.158 0.000 0.785 100 K N 2.602 123.087 120.400 0.141 0.000 2.280 100 K HA -0.130 4.190 4.320 -0.000 0.000 0.202 100 K C 1.099 177.766 176.600 0.111 0.000 1.047 100 K CA 1.158 57.518 56.287 0.122 0.000 0.942 100 K CB -0.214 32.320 32.500 0.057 0.000 0.739 100 K HN 0.562 nan 8.250 nan 0.000 0.457 101 N N 0.365 119.125 118.700 0.099 0.000 2.270 101 N HA -0.029 4.711 4.740 -0.000 0.000 0.198 101 N C 1.066 176.638 175.510 0.102 0.000 1.117 101 N CA 0.243 53.343 53.050 0.083 0.000 0.845 101 N CB 0.258 38.779 38.487 0.057 0.000 0.980 101 N HN 0.046 nan 8.380 nan 0.000 0.486 102 I N 0.225 120.882 120.570 0.144 0.000 3.136 102 I HA 0.066 4.236 4.170 -0.000 0.000 0.262 102 I C 0.461 176.670 176.117 0.152 0.000 1.132 102 I CA 0.448 61.838 61.300 0.149 0.000 1.450 102 I CB -1.011 37.110 38.000 0.203 0.000 1.315 102 I HN 0.223 nan 8.210 nan 0.000 0.460 103 H N 3.050 122.182 119.070 0.103 0.000 2.746 103 H HA 0.406 4.962 4.556 -0.000 0.000 0.269 103 H C -0.212 175.176 175.328 0.101 0.000 1.248 103 H CA -0.514 55.596 56.048 0.103 0.000 1.258 103 H CB 0.157 30.030 29.762 0.186 0.000 1.441 103 H HN 0.038 nan 8.280 nan 0.000 0.508 104 L N 6.596 127.990 121.223 0.286 0.000 2.490 104 L HA 0.107 4.447 4.340 -0.000 0.000 0.274 104 L C -1.948 175.025 176.870 0.171 0.000 1.201 104 L CA -1.750 53.197 54.840 0.178 0.000 0.869 104 L CB 0.228 42.354 42.059 0.111 0.000 1.123 104 L HN 0.571 nan 8.230 nan 0.000 0.484 105 P HA 0.287 nan 4.420 nan 0.000 0.276 105 P C -0.187 177.144 177.300 0.052 0.000 1.252 105 P CA -0.309 62.830 63.100 0.066 0.000 0.802 105 P CB 1.054 32.785 31.700 0.052 0.000 1.035 106 G N -0.712 108.106 108.800 0.029 0.000 3.251 106 G HA2 0.706 4.666 3.960 -0.000 0.000 0.248 106 G HA3 0.706 4.666 3.960 -0.000 0.000 0.248 106 G C -1.453 173.457 174.900 0.016 0.000 1.320 106 G CA -0.548 44.567 45.100 0.026 0.000 0.982 106 G HN 0.420 nan 8.290 nan 0.000 0.575 107 T N -0.117 114.449 114.554 0.019 0.000 2.956 107 T HA 0.457 4.807 4.350 -0.000 0.000 0.312 107 T C -1.539 173.195 174.700 0.057 0.000 1.151 107 T CA -0.318 61.803 62.100 0.034 0.000 1.024 107 T CB 1.907 70.782 68.868 0.011 0.000 1.140 107 T HN 0.590 nan 8.240 nan 0.000 0.473 108 L N 3.401 124.705 121.223 0.135 0.000 2.280 108 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 108 L C -0.810 176.208 176.870 0.248 0.000 1.023 108 L CA -0.292 54.666 54.840 0.197 0.000 0.819 108 L CB 0.625 42.879 42.059 0.325 0.000 1.212 108 L HN 0.490 nan 8.230 nan 0.000 0.420 109 N N 4.542 123.328 118.700 0.144 0.000 2.408 109 N HA 0.395 5.134 4.740 -0.000 0.000 0.280 109 N C -1.285 174.332 175.510 0.178 0.000 1.002 109 N CA -0.354 52.766 53.050 0.116 0.000 0.907 109 N CB 2.463 40.975 38.487 0.042 0.000 1.161 109 N HN 0.382 nan 8.380 nan 0.000 0.488 110 V N 3.067 123.134 119.914 0.255 0.000 2.313 110 V HA 0.231 4.351 4.120 -0.000 0.000 0.278 110 V C 0.534 176.734 176.094 0.178 0.000 1.017 110 V CA -0.852 61.608 62.300 0.267 0.000 0.823 110 V CB 1.191 33.294 31.823 0.466 0.000 1.010 110 V HN 0.408 nan 8.190 nan 0.000 0.443 111 V N 1.645 121.631 119.914 0.120 0.000 2.863 111 V HA 0.651 4.771 4.120 -0.000 0.000 0.307 111 V C 0.509 176.653 176.094 0.084 0.000 1.061 111 V CA -0.753 61.599 62.300 0.086 0.000 1.024 111 V CB 1.375 33.236 31.823 0.063 0.000 1.049 111 V HN 0.665 nan 8.190 nan 0.000 0.471 112 E N 0.000 120.241 120.200 0.068 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.437 56.400 0.061 0.000 0.976 112 E CB 0.000 29.729 29.700 0.048 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440