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 3iyn_1_T DATA FIRST_RESID 7 DATA SEQUENCE DGSIVSSYLT TRMPPWAGVR QNVMGSSIDG RPVLPANSTT LTYETVSGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XDKLTALLAQ DATA SEQUENCE LDSLTRELNV VSQQLLDLRQ QVSALKA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.014 0.000 2.045 7 D CA 0.000 54.008 54.000 0.012 0.000 0.868 7 D CB 0.000 40.809 40.800 0.014 0.000 0.688 8 G N 2.031 110.839 108.800 0.013 0.000 2.396 8 G HA2 0.445 4.405 3.960 0.000 0.000 0.292 8 G HA3 0.445 4.405 3.960 0.000 0.000 0.292 8 G C 0.399 175.310 174.900 0.019 0.000 1.106 8 G CA -0.196 44.912 45.100 0.013 0.000 1.055 8 G HN 0.376 nan 8.290 nan 0.000 0.424 9 S N 2.421 118.135 115.700 0.023 0.000 2.554 9 S HA 0.624 5.094 4.470 0.000 0.000 0.278 9 S C -0.061 174.558 174.600 0.033 0.000 1.242 9 S CA -0.874 57.347 58.200 0.035 0.000 1.051 9 S CB 1.693 64.916 63.200 0.039 0.000 0.986 9 S HN 0.297 nan 8.310 nan 0.000 0.502 10 I N 3.803 124.398 120.570 0.042 0.000 2.382 10 I HA 0.207 4.377 4.170 0.000 0.000 0.286 10 I C 0.793 176.945 176.117 0.058 0.000 1.002 10 I CA -0.801 60.518 61.300 0.031 0.000 1.135 10 I CB 1.400 39.404 38.000 0.006 0.000 1.288 10 I HN 0.596 nan 8.210 nan 0.000 0.448 11 V N 4.233 124.177 119.914 0.050 0.000 3.041 11 V HA -0.103 4.017 4.120 0.000 0.000 0.260 11 V C 1.921 178.054 176.094 0.066 0.000 1.105 11 V CA 1.537 63.876 62.300 0.065 0.000 1.125 11 V CB -0.506 31.341 31.823 0.040 0.000 0.730 11 V HN 0.899 nan 8.190 nan 0.000 0.479 12 S N 0.063 115.784 115.700 0.035 0.000 2.556 12 S HA -0.023 4.447 4.470 0.000 0.000 0.216 12 S C 1.925 176.518 174.600 -0.011 0.000 0.970 12 S CA 0.517 58.727 58.200 0.018 0.000 0.912 12 S CB -0.073 63.128 63.200 0.002 0.000 0.790 12 S HN 0.651 nan 8.310 nan 0.000 0.504 13 S N 0.097 115.775 115.700 -0.035 0.000 2.428 13 S HA 0.112 4.582 4.470 0.000 0.000 0.230 13 S C 0.052 174.479 174.600 -0.288 0.000 1.014 13 S CA -0.046 58.044 58.200 -0.183 0.000 0.957 13 S CB -0.716 62.324 63.200 -0.266 0.000 0.784 13 S HN 0.613 nan 8.310 nan 0.000 0.499 14 Y N 2.818 123.116 120.300 -0.004 0.000 2.356 14 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 14 Y C -0.147 175.749 175.900 -0.006 0.000 0.958 14 Y CA -1.675 56.423 58.100 -0.004 0.000 1.196 14 Y CB 0.941 39.399 38.460 -0.003 0.000 1.137 14 Y HN 0.124 nan 8.280 nan 0.000 0.485 15 L N 1.299 122.595 121.223 0.122 0.000 2.540 15 L HA 0.275 4.615 4.340 0.000 0.000 0.276 15 L C 0.132 177.041 176.870 0.065 0.000 1.212 15 L CA 0.138 55.019 54.840 0.068 0.000 0.893 15 L CB -0.306 41.776 42.059 0.040 0.000 1.138 15 L HN 0.441 nan 8.230 nan 0.000 0.491 16 T N 2.476 117.054 114.554 0.039 0.000 2.856 16 T HA 0.334 4.684 4.350 0.000 0.000 0.292 16 T C 0.505 175.206 174.700 0.002 0.000 0.980 16 T CA -0.367 61.745 62.100 0.020 0.000 1.091 16 T CB 0.671 69.546 68.868 0.012 0.000 0.936 16 T HN 0.811 nan 8.240 nan 0.000 0.503 17 T N 3.347 117.896 114.554 -0.009 0.000 2.899 17 T HA 0.144 4.494 4.350 0.000 0.000 0.295 17 T C 1.779 176.453 174.700 -0.044 0.000 1.033 17 T CA -0.750 61.333 62.100 -0.028 0.000 1.084 17 T CB 0.797 69.643 68.868 -0.037 0.000 0.979 17 T HN 0.637 nan 8.240 nan 0.000 0.532 18 R N 2.449 122.914 120.500 -0.058 0.000 2.221 18 R HA 0.069 4.409 4.340 0.000 0.000 0.215 18 R C 0.681 176.929 176.300 -0.087 0.000 1.092 18 R CA 0.831 56.891 56.100 -0.068 0.000 0.858 18 R CB -0.079 30.175 30.300 -0.077 0.000 0.791 18 R HN 0.561 nan 8.270 nan 0.000 0.442 19 M N 0.821 120.341 119.600 -0.133 0.000 2.750 19 M HA 0.125 4.605 4.480 0.000 0.000 0.111 19 M C -2.793 173.352 176.300 -0.259 0.000 0.867 19 M CA -0.966 54.237 55.300 -0.162 0.000 0.633 19 M CB 1.308 33.844 32.600 -0.108 0.000 2.950 19 M HN 0.236 nan 8.290 nan 0.000 0.286 20 P HA 0.254 nan 4.420 nan 0.000 0.267 20 P C -2.682 174.230 177.300 -0.646 0.000 1.209 20 P CA -0.596 62.051 63.100 -0.755 0.000 0.763 20 P CB 0.013 30.823 31.700 -1.484 0.000 0.816 21 P HA 0.062 nan 4.420 nan 0.000 0.249 21 P C -0.557 176.743 177.300 0.001 0.000 1.737 21 P CA 0.174 63.172 63.100 -0.170 0.000 1.128 21 P CB -0.151 31.496 31.700 -0.089 0.000 1.942 22 W N 1.038 122.335 121.300 -0.006 0.000 3.139 22 W HA 0.539 5.199 4.660 0.000 0.000 0.399 22 W C 1.560 178.073 176.519 -0.009 0.000 1.484 22 W CA -0.902 56.438 57.345 -0.008 0.000 1.287 22 W CB -0.353 29.102 29.460 -0.009 0.000 1.948 22 W HN 0.109 nan 8.180 nan 0.000 0.668 23 A N 0.400 123.369 122.820 0.249 0.000 1.873 23 A HA 0.255 4.575 4.320 0.000 0.000 0.215 23 A C 0.926 178.571 177.584 0.102 0.000 1.186 23 A CA 1.739 53.846 52.037 0.117 0.000 0.616 23 A CB -0.877 18.154 19.000 0.051 0.000 0.823 23 A HN 0.606 nan 8.150 nan 0.000 0.442 24 G N -1.385 107.491 108.800 0.127 0.000 2.954 24 G HA2 0.484 4.444 3.960 0.000 0.000 0.290 24 G HA3 0.484 4.444 3.960 0.000 0.000 0.290 24 G C -0.245 174.729 174.900 0.123 0.000 1.574 24 G CA 0.171 45.326 45.100 0.092 0.000 1.088 24 G HN 0.164 nan 8.290 nan 0.000 0.557 25 V N 2.056 122.034 119.914 0.106 0.000 3.371 25 V HA 0.150 4.270 4.120 0.000 0.000 0.246 25 V C 1.783 177.896 176.094 0.032 0.000 1.303 25 V CA 0.696 63.048 62.300 0.087 0.000 1.156 25 V CB -0.252 31.598 31.823 0.045 0.000 0.929 25 V HN 0.711 nan 8.190 nan 0.000 0.459 26 R N 1.835 122.346 120.500 0.019 0.000 2.879 26 R HA 0.266 4.606 4.340 0.000 0.000 0.219 26 R C 0.292 176.596 176.300 0.007 0.000 1.167 26 R CA -0.546 55.556 56.100 0.004 0.000 1.062 26 R CB -0.430 29.869 30.300 -0.002 0.000 1.093 26 R HN 0.434 nan 8.270 nan 0.000 0.510 27 Q N 0.962 120.764 119.800 0.002 0.000 2.549 27 Q HA -0.128 4.212 4.340 0.000 0.000 0.347 27 Q C -0.837 175.166 176.000 0.004 0.000 1.081 27 Q CA 0.529 56.333 55.803 0.002 0.000 1.093 27 Q CB -0.254 28.484 28.738 -0.000 0.000 1.067 27 Q HN 0.415 nan 8.270 nan 0.000 0.398 28 N N 2.896 121.597 118.700 0.002 0.000 2.410 28 N HA 0.106 4.846 4.740 0.000 0.000 0.281 28 N C -1.038 174.472 175.510 -0.000 0.000 1.241 28 N CA -0.156 52.895 53.050 0.001 0.000 0.998 28 N CB 0.493 38.979 38.487 -0.001 0.000 1.376 28 N HN 0.348 nan 8.380 nan 0.000 0.490 29 V N 2.534 122.449 119.914 0.001 0.000 3.001 29 V HA 0.191 4.311 4.120 0.000 0.000 0.314 29 V C 1.304 177.396 176.094 -0.002 0.000 1.099 29 V CA -0.740 61.559 62.300 -0.000 0.000 0.989 29 V CB 2.230 34.053 31.823 0.001 0.000 1.040 29 V HN 0.576 nan 8.190 nan 0.000 0.434 30 M N 1.365 120.963 119.600 -0.003 0.000 2.267 30 M HA 0.136 4.616 4.480 0.000 0.000 0.263 30 M C 1.140 177.438 176.300 -0.004 0.000 1.063 30 M CA 1.850 57.148 55.300 -0.004 0.000 1.090 30 M CB -0.318 32.281 32.600 -0.003 0.000 1.392 30 M HN 1.096 nan 8.290 nan 0.000 0.422 31 G N -0.063 108.737 108.800 -0.001 0.000 2.660 31 G HA2 -0.187 3.773 3.960 0.000 0.000 0.247 31 G HA3 -0.187 3.773 3.960 0.000 0.000 0.247 31 G C -0.352 174.548 174.900 0.001 0.000 1.328 31 G CA -0.299 44.801 45.100 0.000 0.000 0.884 31 G HN 0.288 nan 8.290 nan 0.000 0.531 32 S N -0.490 115.211 115.700 0.002 0.000 2.680 32 S HA 0.577 5.047 4.470 0.000 0.000 0.140 32 S C 0.090 174.692 174.600 0.003 0.000 1.357 32 S CA 0.696 58.898 58.200 0.003 0.000 1.201 32 S CB -0.210 62.992 63.200 0.003 0.000 1.547 32 S HN 1.367 nan 8.310 nan 0.000 0.411 33 S N 2.510 118.212 115.700 0.002 0.000 2.576 33 S HA 0.335 4.805 4.470 0.000 0.000 0.276 33 S C 0.412 175.014 174.600 0.004 0.000 1.339 33 S CA -0.405 57.797 58.200 0.003 0.000 1.039 33 S CB 0.530 63.730 63.200 0.001 0.000 0.902 33 S HN 0.796 nan 8.310 nan 0.000 0.516 34 I N 3.098 123.670 120.570 0.004 0.000 2.662 34 I HA -0.058 4.112 4.170 0.000 0.000 0.285 34 I C 0.023 176.143 176.117 0.005 0.000 1.161 34 I CA 0.556 61.859 61.300 0.005 0.000 1.415 34 I CB -0.070 37.933 38.000 0.005 0.000 1.385 34 I HN 0.656 nan 8.210 nan 0.000 0.552 35 D N 5.396 125.799 120.400 0.005 0.000 2.956 35 D HA -0.128 4.512 4.640 0.000 0.000 0.240 35 D C -0.548 175.755 176.300 0.005 0.000 1.141 35 D CA 1.286 55.289 54.000 0.005 0.000 0.820 35 D CB -0.834 39.969 40.800 0.005 0.000 0.988 35 D HN 0.941 nan 8.370 nan 0.000 0.417 36 G N 1.037 109.840 108.800 0.005 0.000 2.742 36 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 36 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 36 G C -0.737 174.166 174.900 0.005 0.000 1.436 36 G CA -0.920 44.183 45.100 0.006 0.000 0.928 36 G HN 0.187 nan 8.290 nan 0.000 0.520 37 R N 0.632 121.136 120.500 0.006 0.000 2.828 37 R HA 0.598 4.938 4.340 0.000 0.000 0.264 37 R C -2.110 174.193 176.300 0.006 0.000 1.022 37 R CA -1.582 54.522 56.100 0.006 0.000 1.021 37 R CB 1.120 31.423 30.300 0.006 0.000 1.163 37 R HN 0.331 nan 8.270 nan 0.000 0.494 38 P HA -0.178 nan 4.420 nan 0.000 0.017 38 P C -0.571 176.732 177.300 0.004 0.000 0.488 38 P CA 0.498 63.601 63.100 0.005 0.000 1.034 38 P CB -0.642 31.062 31.700 0.006 0.000 1.898 39 V N 1.385 121.300 119.914 0.001 0.000 3.319 39 V HA 0.058 4.178 4.120 0.000 0.000 0.303 39 V C 1.317 177.407 176.094 -0.007 0.000 1.094 39 V CA -0.454 61.845 62.300 -0.003 0.000 1.106 39 V CB 0.475 32.295 31.823 -0.005 0.000 1.099 39 V HN 0.142 nan 8.190 nan 0.000 0.476 40 L N 4.204 125.417 121.223 -0.017 0.000 2.292 40 L HA 0.403 4.743 4.340 0.000 0.000 0.284 40 L C -1.837 175.016 176.870 -0.027 0.000 1.065 40 L CA -1.446 53.379 54.840 -0.027 0.000 0.806 40 L CB 0.978 43.006 42.059 -0.052 0.000 1.175 40 L HN 0.525 nan 8.230 nan 0.000 0.431 41 P HA 0.223 nan 4.420 nan 0.000 0.289 41 P C -0.737 176.549 177.300 -0.023 0.000 1.299 41 P CA -0.519 62.571 63.100 -0.017 0.000 0.766 41 P CB 0.796 32.489 31.700 -0.011 0.000 1.226 42 A N -0.421 122.391 122.820 -0.014 0.000 2.287 42 A HA 0.267 4.587 4.320 0.000 0.000 0.273 42 A C 0.595 178.171 177.584 -0.015 0.000 1.091 42 A CA -0.107 51.923 52.037 -0.013 0.000 0.817 42 A CB -1.331 17.669 19.000 0.000 0.000 1.069 42 A HN 0.723 nan 8.150 nan 0.000 0.492 43 N N -1.218 117.473 118.700 -0.015 0.000 2.708 43 N HA -0.162 4.578 4.740 0.000 0.000 0.251 43 N C -0.002 175.496 175.510 -0.019 0.000 1.123 43 N CA 1.012 54.054 53.050 -0.014 0.000 0.739 43 N CB -0.815 37.667 38.487 -0.007 0.000 1.113 43 N HN 0.606 nan 8.380 nan 0.000 0.561 44 S N -1.463 114.219 115.700 -0.030 0.000 2.616 44 S HA 0.316 4.786 4.470 0.000 0.000 0.277 44 S C 1.425 176.001 174.600 -0.040 0.000 1.234 44 S CA -0.390 57.791 58.200 -0.031 0.000 1.028 44 S CB 1.101 64.277 63.200 -0.039 0.000 0.988 44 S HN 0.228 nan 8.310 nan 0.000 0.522 45 T N 2.223 116.764 114.554 -0.021 0.000 2.995 45 T HA -0.063 4.287 4.350 0.000 0.000 0.269 45 T C 1.845 176.531 174.700 -0.024 0.000 1.091 45 T CA 1.458 63.552 62.100 -0.009 0.000 1.128 45 T CB -0.254 68.625 68.868 0.019 0.000 0.891 45 T HN 0.683 nan 8.240 nan 0.000 0.492 46 T N 1.214 115.730 114.554 -0.063 0.000 3.055 46 T HA 0.099 4.449 4.350 0.000 0.000 0.265 46 T C 1.328 175.719 174.700 -0.515 0.000 1.111 46 T CA 0.242 62.228 62.100 -0.190 0.000 1.118 46 T CB -0.287 68.531 68.868 -0.083 0.000 0.909 46 T HN 0.209 nan 8.240 nan 0.000 0.501 47 L N 1.160 122.211 121.223 -0.286 0.000 2.645 47 L HA 0.360 4.700 4.340 0.000 0.000 0.234 47 L C 1.909 178.648 176.870 -0.218 0.000 1.165 47 L CA 0.695 55.375 54.840 -0.267 0.000 0.944 47 L CB -0.280 41.691 42.059 -0.147 0.000 1.149 47 L HN 0.104 nan 8.230 nan 0.000 0.446 48 T N -1.327 113.100 114.554 -0.212 0.000 3.014 48 T HA 0.104 4.454 4.350 0.000 0.000 0.250 48 T C -0.042 174.643 174.700 -0.025 0.000 1.060 48 T CA 0.032 62.081 62.100 -0.085 0.000 1.040 48 T CB -0.111 68.747 68.868 -0.016 0.000 0.971 48 T HN 0.377 nan 8.240 nan 0.000 0.497 49 Y N 1.388 121.679 120.300 -0.015 0.000 2.377 49 Y HA 0.704 5.254 4.550 0.000 0.000 0.339 49 Y C -0.387 175.504 175.900 -0.015 0.000 1.011 49 Y CA -2.562 55.529 58.100 -0.015 0.000 1.093 49 Y CB 0.554 39.007 38.460 -0.011 0.000 1.201 49 Y HN -0.011 nan 8.280 nan 0.000 0.455 50 E N 3.068 123.403 120.200 0.225 0.000 2.223 50 E HA 0.290 4.640 4.350 0.000 0.000 0.282 50 E C -0.995 175.743 176.600 0.230 0.000 1.046 50 E CA -0.295 56.192 56.400 0.145 0.000 0.857 50 E CB 0.839 30.577 29.700 0.064 0.000 1.055 50 E HN 0.857 nan 8.360 nan 0.000 0.409 51 T N 2.719 117.402 114.554 0.214 0.000 2.885 51 T HA 0.360 4.710 4.350 0.000 0.000 0.285 51 T C -1.306 173.448 174.700 0.090 0.000 1.019 51 T CA -0.754 61.457 62.100 0.185 0.000 1.010 51 T CB 1.504 70.551 68.868 0.299 0.000 1.022 51 T HN 0.319 nan 8.240 nan 0.000 0.466 52 V N 4.090 124.039 119.914 0.058 0.000 2.325 52 V HA 0.535 4.655 4.120 0.000 0.000 0.280 52 V C 0.018 176.128 176.094 0.028 0.000 1.016 52 V CA -0.368 61.953 62.300 0.035 0.000 0.818 52 V CB 1.135 32.971 31.823 0.022 0.000 1.019 52 V HN 0.903 nan 8.190 nan 0.000 0.434 53 S N 5.851 121.568 115.700 0.029 0.000 4.085 53 S HA 0.462 4.932 4.470 0.000 0.000 0.189 53 S C 0.676 175.285 174.600 0.015 0.000 1.392 53 S CA 0.350 58.563 58.200 0.023 0.000 0.972 53 S CB -0.360 62.854 63.200 0.024 0.000 1.482 53 S HN 1.145 nan 8.310 nan 0.000 0.446 99 K N 1.200 121.600 120.400 -0.000 0.000 2.243 99 K HA 0.059 4.379 4.320 0.000 0.000 0.201 99 K C 1.688 178.288 176.600 -0.000 0.000 1.051 99 K CA 0.135 56.422 56.287 -0.000 0.000 0.970 99 K CB 0.448 32.948 32.500 -0.000 0.000 0.755 99 K HN -0.019 nan 8.250 nan 0.000 0.465 100 L N 1.986 123.209 121.223 -0.000 0.000 2.131 100 L HA -0.027 4.313 4.340 0.000 0.000 0.206 100 L C 1.780 178.650 176.870 -0.000 0.000 1.087 100 L CA 1.653 56.492 54.840 -0.000 0.000 0.767 100 L CB -0.922 41.137 42.059 -0.000 0.000 0.917 100 L HN 0.280 nan 8.230 nan 0.000 0.441 101 T N -0.030 114.524 114.554 -0.000 0.000 2.915 101 T HA -0.052 4.298 4.350 0.000 0.000 0.269 101 T C 1.883 176.583 174.700 -0.000 0.000 1.071 101 T CA 1.012 63.112 62.100 -0.000 0.000 1.132 101 T CB 0.011 68.879 68.868 -0.000 0.000 0.878 101 T HN 0.413 nan 8.240 nan 0.000 0.479 102 A N 1.339 124.159 122.820 -0.000 0.000 1.897 102 A HA 0.113 4.433 4.320 0.000 0.000 0.215 102 A C 1.999 179.583 177.584 -0.000 0.000 1.181 102 A CA 0.849 52.886 52.037 -0.000 0.000 0.620 102 A CB -0.449 18.550 19.000 -0.000 0.000 0.821 102 A HN 0.356 nan 8.150 nan 0.000 0.443 103 L N 0.047 121.269 121.223 -0.000 0.000 2.554 103 L HA 0.062 4.402 4.340 0.000 0.000 0.226 103 L C 2.069 178.939 176.870 -0.000 0.000 1.137 103 L CA 0.683 55.523 54.840 -0.000 0.000 0.863 103 L CB -0.530 41.529 42.059 -0.000 0.000 0.985 103 L HN 0.419 nan 8.230 nan 0.000 0.451 104 L N 0.033 121.255 121.223 -0.000 0.000 2.162 104 L HA 0.006 4.346 4.340 0.000 0.000 0.205 104 L C 2.349 179.219 176.870 -0.000 0.000 1.086 104 L CA 1.277 56.117 54.840 -0.000 0.000 0.778 104 L CB -0.346 41.713 42.059 -0.000 0.000 0.928 104 L HN 0.200 nan 8.230 nan 0.000 0.446 105 A N -0.812 122.008 122.820 -0.000 0.000 2.066 105 A HA -0.139 4.181 4.320 0.000 0.000 0.218 105 A C 1.899 179.483 177.584 -0.000 0.000 1.157 105 A CA 0.737 52.774 52.037 -0.000 0.000 0.670 105 A CB -0.216 18.784 19.000 -0.000 0.000 0.804 105 A HN 0.613 nan 8.150 nan 0.000 0.453 106 Q N -0.937 118.863 119.800 -0.000 0.000 2.392 106 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 106 Q C 1.480 177.479 176.000 -0.000 0.000 0.917 106 Q CA 0.098 55.901 55.803 -0.000 0.000 0.939 106 Q CB 0.268 29.006 28.738 -0.000 0.000 1.063 106 Q HN 0.615 nan 8.270 nan 0.000 0.516 107 L N 0.246 121.469 121.223 -0.000 0.000 2.388 107 L HA 0.027 4.367 4.340 0.000 0.000 0.209 107 L C 1.561 178.431 176.870 -0.000 0.000 1.061 107 L CA 1.189 56.029 54.840 -0.000 0.000 0.834 107 L CB -0.061 41.998 42.059 -0.000 0.000 1.029 107 L HN 0.058 nan 8.230 nan 0.000 0.473 108 D N -0.093 120.307 120.400 -0.000 0.000 2.144 108 D HA -0.126 4.514 4.640 0.000 0.000 0.200 108 D C 1.985 178.285 176.300 -0.000 0.000 0.978 108 D CA 1.210 55.210 54.000 -0.000 0.000 0.833 108 D CB 0.568 41.368 40.800 -0.000 0.000 0.961 108 D HN 0.253 nan 8.370 nan 0.000 0.470 109 S N 0.105 115.805 115.700 -0.000 0.000 2.436 109 S HA -0.006 4.465 4.470 0.000 0.000 0.228 109 S C 1.918 176.518 174.600 -0.000 0.000 1.014 109 S CA -0.076 58.124 58.200 -0.000 0.000 0.950 109 S CB 0.244 63.444 63.200 -0.000 0.000 0.784 109 S HN 0.285 nan 8.310 nan 0.000 0.504 110 L N 1.071 122.294 121.223 -0.000 0.000 2.027 110 L HA -0.094 4.246 4.340 0.000 0.000 0.206 110 L C 2.532 179.402 176.870 -0.000 0.000 1.074 110 L CA 1.621 56.461 54.840 -0.000 0.000 0.745 110 L CB -0.602 41.457 42.059 -0.000 0.000 0.898 110 L HN 0.263 nan 8.230 nan 0.000 0.433 111 T N -1.009 113.545 114.554 -0.000 0.000 2.951 111 T HA -0.125 4.225 4.350 0.000 0.000 0.268 111 T C 1.992 176.692 174.700 -0.000 0.000 1.073 111 T CA 1.047 63.146 62.100 -0.000 0.000 1.134 111 T CB -0.092 68.775 68.868 -0.000 0.000 0.884 111 T HN 0.348 nan 8.240 nan 0.000 0.479 112 R N 0.329 120.829 120.500 -0.000 0.000 2.090 112 R HA 0.025 4.365 4.340 0.000 0.000 0.228 112 R C 2.249 178.549 176.300 -0.000 0.000 1.110 112 R CA 1.078 57.178 56.100 -0.000 0.000 0.973 112 R CB 0.020 30.320 30.300 -0.000 0.000 0.869 112 R HN 0.359 nan 8.270 nan 0.000 0.440 113 E N 0.217 120.417 120.200 -0.000 0.000 2.371 113 E HA -0.069 4.281 4.350 0.000 0.000 0.194 113 E C 1.439 178.039 176.600 -0.000 0.000 1.012 113 E CA 0.614 57.014 56.400 -0.000 0.000 0.860 113 E CB 0.249 29.949 29.700 -0.000 0.000 0.811 113 E HN 0.164 nan 8.360 nan 0.000 0.502 114 L N 0.976 122.199 121.223 -0.000 0.000 2.529 114 L HA 0.086 4.426 4.340 0.000 0.000 0.223 114 L C 1.828 178.697 176.870 -0.000 0.000 1.113 114 L CA 0.638 55.478 54.840 -0.000 0.000 0.861 114 L CB -0.244 41.815 42.059 -0.000 0.000 1.012 114 L HN 0.086 nan 8.230 nan 0.000 0.461 115 N N -0.172 118.528 118.700 -0.000 0.000 2.395 115 N HA -0.085 4.655 4.740 0.000 0.000 0.175 115 N C 1.713 177.223 175.510 -0.000 0.000 1.029 115 N CA 1.373 54.422 53.050 -0.000 0.000 0.897 115 N CB 0.643 39.130 38.487 -0.000 0.000 0.991 115 N HN 0.275 nan 8.380 nan 0.000 0.441 116 V N -1.403 118.511 119.914 -0.000 0.000 2.788 116 V HA 0.061 4.181 4.120 0.000 0.000 0.251 116 V C 2.204 178.298 176.094 -0.000 0.000 1.068 116 V CA 0.599 62.899 62.300 -0.000 0.000 1.090 116 V CB -0.301 31.522 31.823 -0.000 0.000 0.710 116 V HN -0.039 nan 8.190 nan 0.000 0.467 117 V N 2.162 122.076 119.914 -0.000 0.000 2.591 117 V HA -0.127 3.993 4.120 0.000 0.000 0.249 117 V C 2.962 179.056 176.094 -0.000 0.000 1.053 117 V CA 2.005 64.305 62.300 -0.000 0.000 1.068 117 V CB -0.151 31.672 31.823 -0.000 0.000 0.689 117 V HN 0.791 nan 8.190 nan 0.000 0.462 118 S N -0.189 115.511 115.700 -0.000 0.000 2.357 118 S HA -0.229 4.241 4.470 0.000 0.000 0.221 118 S C 1.889 176.489 174.600 -0.000 0.000 1.031 118 S CA 1.077 59.277 58.200 -0.000 0.000 0.982 118 S CB -0.435 62.765 63.200 -0.000 0.000 0.853 118 S HN 0.632 nan 8.310 nan 0.000 0.458 119 Q N 1.000 120.800 119.800 -0.000 0.000 2.119 119 Q HA -0.059 4.281 4.340 0.000 0.000 0.201 119 Q C 2.382 178.382 176.000 -0.000 0.000 0.972 119 Q CA 1.330 57.132 55.803 -0.000 0.000 0.847 119 Q CB -0.267 28.471 28.738 -0.000 0.000 0.903 119 Q HN 0.702 nan 8.270 nan 0.000 0.433 120 Q N -0.359 119.441 119.800 -0.000 0.000 2.435 120 Q HA -0.008 4.332 4.340 0.000 0.000 0.207 120 Q C 1.699 177.699 176.000 -0.000 0.000 0.956 120 Q CA 0.335 56.138 55.803 -0.000 0.000 0.917 120 Q CB 0.350 29.088 28.738 -0.000 0.000 0.997 120 Q HN 0.264 nan 8.270 nan 0.000 0.497 121 L N -0.193 121.030 121.223 -0.000 0.000 2.416 121 L HA 0.054 4.394 4.340 0.000 0.000 0.216 121 L C 1.700 178.570 176.870 -0.000 0.000 1.098 121 L CA 0.924 55.764 54.840 -0.000 0.000 0.840 121 L CB -0.104 41.955 42.059 -0.000 0.000 0.981 121 L HN 0.307 nan 8.230 nan 0.000 0.462 122 L N -1.051 120.172 121.223 -0.000 0.000 2.418 122 L HA -0.061 4.279 4.340 0.000 0.000 0.218 122 L C 1.743 178.613 176.870 -0.000 0.000 1.125 122 L CA 0.215 55.055 54.840 -0.000 0.000 0.835 122 L CB -0.172 41.887 42.059 -0.000 0.000 0.953 122 L HN 0.111 nan 8.230 nan 0.000 0.454 123 D N 0.614 121.014 120.400 -0.000 0.000 2.224 123 D HA -0.085 4.555 4.640 0.000 0.000 0.205 123 D C 2.083 178.383 176.300 -0.000 0.000 0.965 123 D CA 0.951 54.951 54.000 -0.000 0.000 0.852 123 D CB 0.136 40.936 40.800 -0.000 0.000 0.947 123 D HN 0.305 nan 8.370 nan 0.000 0.494 124 L N -0.549 120.674 121.223 -0.000 0.000 2.478 124 L HA 0.162 4.502 4.340 0.000 0.000 0.223 124 L C 1.962 178.832 176.870 -0.000 0.000 1.140 124 L CA 0.982 55.822 54.840 -0.000 0.000 0.842 124 L CB -0.577 41.482 42.059 -0.000 0.000 0.953 124 L HN -0.175 nan 8.230 nan 0.000 0.452 125 R N 0.038 120.538 120.500 -0.000 0.000 2.092 125 R HA -0.092 4.248 4.340 0.000 0.000 0.231 125 R C 1.866 178.166 176.300 -0.000 0.000 1.119 125 R CA 1.820 57.919 56.100 -0.000 0.000 0.970 125 R CB -0.121 30.179 30.300 -0.000 0.000 0.864 125 R HN 0.625 nan 8.270 nan 0.000 0.440 126 Q N -0.868 118.931 119.800 -0.000 0.000 2.392 126 Q HA 0.038 4.378 4.340 0.000 0.000 0.219 126 Q C 1.908 177.908 176.000 -0.000 0.000 0.895 126 Q CA 0.315 56.118 55.803 -0.000 0.000 0.929 126 Q CB 0.680 29.418 28.738 -0.000 0.000 1.077 126 Q HN 0.457 nan 8.270 nan 0.000 0.532 127 Q N -0.031 119.769 119.800 -0.000 0.000 2.163 127 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 127 Q C 2.072 178.072 176.000 -0.000 0.000 0.954 127 Q CA 0.963 56.766 55.803 -0.000 0.000 0.851 127 Q CB 0.397 29.134 28.738 -0.000 0.000 0.928 127 Q HN 0.170 nan 8.270 nan 0.000 0.459 128 V N 0.511 120.425 119.914 -0.000 0.000 2.667 128 V HA -0.153 3.967 4.120 0.000 0.000 0.252 128 V C 2.058 178.152 176.094 -0.000 0.000 1.065 128 V CA 1.436 63.736 62.300 -0.000 0.000 1.083 128 V CB -0.166 31.657 31.823 -0.000 0.000 0.692 128 V HN 0.235 nan 8.190 nan 0.000 0.468 129 S N 0.604 116.304 115.700 -0.000 0.000 2.383 129 S HA -0.036 4.434 4.470 0.000 0.000 0.227 129 S C 1.927 176.527 174.600 -0.000 0.000 1.026 129 S CA 1.262 59.462 58.200 -0.000 0.000 0.981 129 S CB -0.242 62.958 63.200 -0.000 0.000 0.818 129 S HN 0.631 nan 8.310 nan 0.000 0.472 130 A N 0.193 123.013 122.820 -0.000 0.000 2.307 130 A HA 0.410 4.730 4.320 0.000 0.000 0.218 130 A C 1.655 179.239 177.584 -0.000 0.000 1.228 130 A CA -0.020 52.017 52.037 -0.000 0.000 0.857 130 A CB -0.259 18.741 19.000 -0.000 0.000 0.897 130 A HN 0.488 nan 8.150 nan 0.000 0.495 131 L N -0.957 120.266 121.223 -0.000 0.000 2.388 131 L HA 0.152 4.492 4.340 0.000 0.000 0.209 131 L C 2.008 178.878 176.870 -0.000 0.000 1.061 131 L CA 1.289 56.129 54.840 -0.000 0.000 0.834 131 L CB 0.067 42.126 42.059 -0.000 0.000 1.029 131 L HN 0.306 nan 8.230 nan 0.000 0.473 132 K N 0.495 120.895 120.400 -0.000 0.000 2.426 132 K HA 0.338 4.658 4.320 0.000 0.000 0.193 132 K C 0.648 177.248 176.600 -0.000 0.000 1.028 132 K CA 0.519 56.806 56.287 -0.000 0.000 1.047 132 K CB -0.092 32.408 32.500 -0.000 0.000 0.821 132 K HN 0.216 nan 8.250 nan 0.000 0.513 133 A N 0.000 122.820 122.820 -0.000 0.000 2.254 133 A HA 0.000 4.320 4.320 0.000 0.000 0.244 133 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 133 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486